For BMRB entry 17613: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (I): HA 4.826 4.826 4.751 0.075 RESID 3 (I): C 173.405 173.405 174.801 -1.396 RESID 3 (I): CA 59.556 59.556 60.336 -0.780 RESID 3 (I): CB 40.508 40.508 39.986 0.522 RESID 3 (I): H 8.444 8.444 8.353 0.091 RESID 4 (L): N 127.785 127.785 128.009 -0.224 RESID 4 (L): HA 5.459 5.459 5.143 0.316 RESID 4 (L): C 174.832 174.832 176.412 -1.580 RESID 4 (L): CA 53.341 53.341 53.405 -0.064 RESID 4 (L): CB 45.313 45.313 42.800 2.514 RESID 4 (L): H 9.081 9.081 8.692 0.389 RESID 5 (I): N 123.010 123.010 125.054 -2.044 RESID 5 (I): HA 4.833 4.833 4.361 0.472 RESID 5 (I): C 173.357 173.357 175.191 -1.834 RESID 5 (I): CA 60.544 60.544 59.724 0.820 RESID 5 (I): CB 39.532 39.532 36.118 3.414 RESID 5 (I): H 8.765 8.765 8.646 0.119 RESID 6 (L): N 129.320 129.320 130.821 -1.501 RESID 6 (L): HA 5.346 5.346 5.082 0.264 RESID 6 (L): C 174.795 174.795 175.319 -0.524 RESID 6 (L): CA 53.000 53.000 53.736 -0.736 RESID 6 (L): CB 44.528 44.528 43.037 1.491 RESID 6 (L): H 9.235 9.235 8.275 0.960 RESID 7 (I): N 120.746 120.746 126.063 -5.317 RESID 7 (I): HA 5.181 5.181 4.821 0.360 RESID 7 (I): C 173.819 173.819 173.917 -0.098 RESID 7 (I): CA 58.215 58.215 60.377 -2.162 RESID 7 (I): CB 40.154 40.154 41.162 -1.008 RESID 7 (I): H 8.931 8.931 9.225 -0.294 RESID 8 (N): N 125.539 125.539 126.033 -0.494 RESID 8 (N): HA 5.902 5.902 5.335 0.568 RESID 8 (N): C 176.478 176.478 173.800 2.678 RESID 8 (N): CA 51.104 51.104 51.897 -0.793 RESID 8 (N): CB 42.582 42.582 41.711 0.871 RESID 8 (N): H 8.634 8.634 8.848 -0.214 RESID 9 (T): N 118.493 118.493 118.523 -0.030 RESID 9 (T): HA 4.739 4.739 4.855 -0.116 RESID 9 (T): C 170.114 170.114 174.202 -4.088 RESID 9 (T): CA 60.689 60.689 60.023 0.666 RESID 9 (T): CB 67.766 67.766 71.735 -3.969 RESID 9 (T): H 8.044 8.044 8.226 -0.182 RESID 10 (N): N 123.266 123.266 123.817 -0.551 RESID 10 (N): HA 4.967 4.967 4.658 0.309 RESID 10 (N): C 174.601 174.601 174.840 -0.239 RESID 10 (N): CA 51.844 51.844 53.474 -1.630 RESID 10 (N): CB 39.316 39.316 39.242 0.074 RESID 10 (N): H 8.440 8.440 8.422 0.018 RESID 11 (N): N 120.920 120.920 118.599 2.321 RESID 11 (N): HA 4.693 4.693 4.891 -0.198 RESID 11 (N): C 174.333 174.333 174.828 -0.495 RESID 11 (N): CA 52.436 52.436 52.591 -0.155 RESID 11 (N): CB 38.349 38.349 40.321 -1.972 RESID 11 (N): H 8.366 8.366 7.726 0.640 RESID 12 (D): N 126.315 126.315 123.532 2.783 RESID 12 (D): HA 4.273 4.273 4.356 -0.083 RESID 12 (D): C 178.089 178.089 177.733 0.356 RESID 12 (D): CA 57.608 57.608 57.729 -0.121 RESID 12 (D): CB 41.161 41.161 40.746 0.415 RESID 12 (D): H 8.586 8.586 8.967 -0.381 RESID 13 (E): N 119.325 119.325 120.608 -1.283 RESID 13 (E): HA 4.026 4.026 4.057 -0.031 RESID 13 (E): C 178.893 178.893 178.688 0.205 RESID 13 (E): CA 59.006 59.006 59.308 -0.302 RESID 13 (E): CB 28.709 28.709 29.360 -0.652 RESID 13 (E): H 8.289 8.289 8.613 -0.324 RESID 14 (L): N 121.683 121.683 118.565 3.118 RESID 14 (L): HA 3.985 3.985 4.083 -0.098 RESID 14 (L): C 178.309 178.309 179.044 -0.735 RESID 14 (L): CA 57.261 57.261 57.612 -0.351 RESID 14 (L): CB 40.105 40.105 41.123 -1.018 RESID 14 (L): H 7.577 7.577 7.615 -0.038 RESID 15 (I): N 119.483 119.483 118.545 0.938 RESID 15 (I): HA 3.219 3.219 3.553 -0.334 RESID 15 (I): C 177.138 177.138 177.998 -0.860 RESID 15 (I): CA 66.590 66.590 65.697 0.893 RESID 15 (I): CB 37.424 37.424 37.371 0.053 RESID 15 (I): H 8.238 8.238 7.350 0.888 RESID 16 (K): N 117.596 117.596 118.725 -1.129 RESID 16 (K): HA 3.843 3.843 4.064 -0.221 RESID 16 (K): C 179.577 179.577 179.005 0.572 RESID 16 (K): CA 60.169 60.169 59.239 0.930 RESID 16 (K): CB 32.164 32.164 32.049 0.115 RESID 16 (K): H 7.604 7.604 7.564 0.040 RESID 17 (K): N 118.832 118.832 120.036 -1.204 RESID 17 (K): HA 3.992 3.992 4.089 -0.097 RESID 17 (K): C 179.380 179.380 179.094 0.286 RESID 17 (K): CA 59.840 59.840 59.426 0.414 RESID 17 (K): CB 33.065 33.065 32.437 0.628 RESID 17 (K): H 7.583 7.583 7.646 -0.063 RESID 18 (I): N 120.961 120.961 120.404 0.557 RESID 18 (I): HA 3.372 3.372 3.642 -0.270 RESID 18 (I): C 176.967 176.967 177.644 -0.677 RESID 18 (I): CA 65.474 65.474 65.103 0.371 RESID 18 (I): CB 37.556 37.556 37.668 -0.112 RESID 18 (I): H 8.785 8.785 8.330 0.455 RESID 19 (K): N 118.324 118.324 119.025 -0.701 RESID 19 (K): HA 3.680 3.680 3.980 -0.300 RESID 19 (K): C 177.746 177.746 177.950 -0.204 RESID 19 (K): CA 60.853 60.853 59.648 1.205 RESID 19 (K): CB 32.326 32.326 32.206 0.119 RESID 19 (K): H 8.532 8.532 7.664 0.868 RESID 20 (K): N 116.284 116.284 116.569 -0.285 RESID 20 (K): HA 4.087 4.087 4.206 -0.119 RESID 20 (K): C 178.406 178.406 178.698 -0.292 RESID 20 (K): CA 58.539 58.539 58.054 0.485 RESID 20 (K): CB 31.981 31.981 32.061 -0.080 RESID 20 (K): H 7.303 7.303 7.380 -0.077 RESID 21 (E): N 118.488 118.488 118.176 0.312 RESID 21 (E): HA 3.963 3.963 4.079 -0.116 RESID 21 (E): C 179.088 179.088 178.500 0.588 RESID 21 (E): CA 58.894 58.894 59.019 -0.125 RESID 21 (E): CB 29.434 29.434 29.729 -0.295 RESID 21 (E): H 7.665 7.665 8.080 -0.415 RESID 22 (V): N 109.032 109.032 110.800 -1.768 RESID 22 (V): HA 4.132 4.132 4.556 -0.424 RESID 22 (V): CA 62.799 62.799 61.708 1.091 RESID 22 (V): CB 29.829 29.829 32.844 -3.015 RESID 22 (V): H 8.037 8.037 7.744 0.293 RESID 24 (N): HA 4.717 4.717 4.754 -0.037 RESID 24 (N): CA 58.808 58.808 54.173 4.635 RESID 24 (N): CB 38.171 38.171 38.521 -0.350 RESID 25 (Q): HA 4.646 4.646 4.587 0.059 RESID 25 (Q): C 175.692 175.692 176.436 -0.744 RESID 25 (Q): CB 29.018 29.018 29.534 -0.516 RESID 26 (G): N 106.368 106.368 108.118 -1.750 RESID 26 (G): C 174.382 174.382 173.906 0.476 RESID 26 (G): CA 45.957 45.957 45.584 0.373 RESID 26 (G): H 8.020 8.020 7.925 0.095 RESID 27 (Y): N 119.082 119.082 119.977 -0.895 RESID 27 (Y): HA 4.433 4.433 4.676 -0.243 RESID 27 (Y): C 174.528 174.528 175.451 -0.923 RESID 27 (Y): CA 58.054 58.054 57.350 0.704 RESID 27 (Y): CB 39.005 39.005 38.792 0.213 RESID 27 (Y): H 7.845 7.845 7.650 0.195 RESID 28 (Q): N 120.362 120.362 125.205 -4.843 RESID 28 (Q): HA 4.499 4.499 4.369 0.130 RESID 28 (Q): C 174.625 174.625 175.565 -0.940 RESID 28 (Q): CA 54.380 54.380 55.361 -0.981 RESID 28 (Q): CB 30.455 30.455 28.776 1.679 RESID 28 (Q): H 8.338 8.338 8.494 -0.156 RESID 29 (V): N 123.482 123.482 125.372 -1.890 RESID 29 (V): HA 5.043 5.043 4.417 0.626 RESID 29 (V): C 175.820 175.820 176.449 -0.629 RESID 29 (V): CA 61.488 61.488 63.132 -1.644 RESID 29 (V): CB 32.473 32.473 31.709 0.764 RESID 29 (V): H 8.776 8.776 8.410 0.366 RESID 30 (R): N 127.787 127.787 128.478 -0.691 RESID 30 (R): HA 4.740 4.740 4.615 0.125 RESID 30 (R): C 173.332 173.332 174.598 -1.266 RESID 30 (R): CA 53.788 53.788 53.188 0.600 RESID 30 (R): CB 32.391 32.391 31.575 0.816 RESID 30 (R): H 9.135 9.135 8.846 0.289 RESID 31 (D): N 121.895 121.895 123.810 -1.915 RESID 31 (D): HA 5.210 5.210 5.356 -0.146 RESID 31 (D): C 175.282 175.282 175.666 -0.384 RESID 31 (D): CA 53.370 53.370 52.724 0.646 RESID 31 (D): CB 42.722 42.722 41.421 1.301 RESID 31 (D): H 8.377 8.377 8.579 -0.202 RESID 32 (V): N 120.426 120.426 123.089 -2.663 RESID 32 (V): HA 4.248 4.248 4.367 -0.119 RESID 32 (V): C 174.114 174.114 174.615 -0.501 RESID 32 (V): CA 61.557 61.557 61.165 0.392 RESID 32 (V): CB 33.884 33.884 31.974 1.910 RESID 32 (V): H 8.441 8.441 8.529 -0.088 RESID 33 (N): N 122.700 122.700 123.656 -0.956 RESID 33 (N): HA 4.977 4.977 5.255 -0.278 RESID 33 (N): C 174.235 174.235 173.817 0.418 RESID 33 (N): CA 53.396 53.396 53.001 0.395 RESID 33 (N): CB 40.869 40.869 40.672 0.197 RESID 33 (N): H 9.550 9.550 8.867 0.683 RESID 34 (D): N 114.885 114.885 119.579 -4.694 RESID 34 (D): HA 4.703 4.703 4.840 -0.137 RESID 34 (D): C 175.626 175.626 175.820 -0.194 RESID 34 (D): CA 53.483 53.483 53.039 0.444 RESID 34 (D): CB 42.396 42.396 43.665 -1.269 RESID 34 (D): H 7.616 7.616 7.816 -0.200 RESID 35 (S): N 114.381 114.381 120.235 -5.854 RESID 35 (S): HA 4.046 4.046 4.141 -0.095 RESID 35 (S): C 175.991 175.991 176.015 -0.024 RESID 35 (S): CA 61.446 61.446 61.273 0.173 RESID 35 (S): CB 62.764 62.764 63.318 -0.554 RESID 35 (S): H 8.869 8.869 8.665 0.204 RESID 36 (D): N 124.695 124.695 121.493 3.202 RESID 36 (D): HA 4.519 4.519 4.369 0.150 RESID 36 (D): C 179.136 179.136 178.141 0.995 RESID 36 (D): CA 57.668 57.668 57.360 0.308 RESID 36 (D): CB 40.284 40.284 41.057 -0.773 RESID 36 (D): H 8.388 8.388 8.251 0.137 RESID 37 (E): N 122.449 122.449 119.389 3.060 RESID 37 (E): HA 4.059 4.059 4.031 0.028 RESID 37 (E): C 178.698 178.698 179.061 -0.363 RESID 37 (E): CA 59.209 59.209 58.840 0.369 RESID 37 (E): CB 29.721 29.721 29.376 0.345 RESID 37 (E): H 9.009 9.009 7.804 1.205 RESID 38 (L): N 119.580 119.580 122.099 -2.519 RESID 38 (L): HA 3.911 3.911 3.982 -0.071 RESID 38 (L): C 177.649 177.649 178.252 -0.603 RESID 38 (L): CA 59.133 59.133 58.816 0.317 RESID 38 (L): CB 41.069 41.069 41.981 -0.912 RESID 38 (L): H 8.203 8.203 8.020 0.183 RESID 39 (K): N 118.404 118.404 117.190 1.214 RESID 39 (K): HA 3.841 3.841 4.036 -0.195 RESID 39 (K): C 179.577 179.577 178.987 0.590 RESID 39 (K): CA 59.866 59.866 59.286 0.580 RESID 39 (K): CB 32.048 32.048 32.169 -0.121 RESID 39 (K): H 7.829 7.829 7.768 0.061 RESID 40 (K): N 119.271 119.271 119.075 0.196 RESID 40 (K): HA 4.022 4.022 4.191 -0.169 RESID 40 (K): C 179.577 179.577 178.525 1.052 RESID 40 (K): CA 59.590 59.590 58.550 1.040 RESID 40 (K): CB 32.400 32.400 32.732 -0.332 RESID 40 (K): H 7.779 7.779 7.942 -0.163 RESID 41 (E): N 119.647 119.647 119.033 0.614 RESID 41 (E): HA 4.263 4.263 4.171 0.092 RESID 41 (E): C 179.504 179.504 179.180 0.324 RESID 41 (E): CA 58.074 58.074 58.731 -0.657 RESID 41 (E): CB 28.246 28.246 29.376 -1.130 RESID 41 (E): H 8.721 8.721 8.010 0.711 RESID 42 (M): N 118.114 118.114 119.793 -1.679 RESID 42 (M): HA 4.383 4.383 4.253 0.131 RESID 42 (M): C 179.185 179.185 177.826 1.359 RESID 42 (M): CA 57.054 57.054 56.801 0.253 RESID 42 (M): CB 31.254 31.254 32.453 -1.199 RESID 42 (M): H 8.779 8.779 8.156 0.623 RESID 43 (K): N 120.740 120.740 118.557 2.183 RESID 43 (K): HA 4.088 4.088 3.982 0.106 RESID 43 (K): C 178.187 178.187 178.882 -0.695 RESID 43 (K): CA 59.390 59.390 59.543 -0.153 RESID 43 (K): CB 31.962 31.962 31.981 -0.019 RESID 43 (K): H 7.499 7.499 8.209 -0.710 RESID 44 (K): N 118.269 118.269 118.831 -0.562 RESID 44 (K): HA 4.061 4.061 4.176 -0.115 RESID 44 (K): C 179.601 179.601 179.010 0.591 RESID 44 (K): CA 59.500 59.500 58.154 1.346 RESID 44 (K): CB 32.070 32.070 31.860 0.210 RESID 44 (K): H 7.445 7.445 7.416 0.029 RESID 45 (L): N 117.785 117.785 118.756 -0.971 RESID 45 (L): HA 4.148 4.148 4.143 0.005 RESID 45 (L): C 178.357 178.357 178.979 -0.622 RESID 45 (L): CA 57.187 57.187 57.870 -0.683 RESID 45 (L): CB 41.773 41.773 41.396 0.377 RESID 45 (L): H 8.161 8.161 7.752 0.409 RESID 46 (A): N 118.538 118.538 120.865 -2.327 RESID 46 (A): HA 4.252 4.252 4.589 -0.337 RESID 46 (A): C 178.893 178.893 179.101 -0.208 RESID 46 (A): CA 53.672 53.672 53.815 -0.143 RESID 46 (A): CB 18.882 18.882 19.118 -0.236 RESID 46 (A): H 7.637 7.637 7.383 0.254 RESID 47 (E): N 115.492 115.492 117.171 -1.679 RESID 47 (E): HA 4.250 4.250 4.253 -0.003 RESID 47 (E): C 176.478 176.478 177.194 -0.716 RESID 47 (E): CA 56.931 56.931 57.309 -0.379 RESID 47 (E): CB 30.417 30.417 30.283 0.134 RESID 47 (E): H 7.713 7.713 8.004 -0.291 RESID 48 (E): N 120.573 120.573 120.304 0.269 RESID 48 (E): HA 4.373 4.373 4.472 -0.099 RESID 48 (E): C 173.624 173.624 175.532 -1.908 RESID 48 (E): CA 56.021 56.021 54.633 1.388 RESID 48 (E): CB 29.910 29.910 28.910 1.000 RESID 48 (E): H 7.748 7.748 8.088 -0.340 RESID 49 (K): N 124.420 124.420 123.827 0.593 RESID 49 (K): HA 4.318 4.318 4.159 0.159 RESID 49 (K): C 176.843 176.843 176.267 0.576 RESID 49 (K): CA 56.517 56.517 57.204 -0.687 RESID 49 (K): CB 32.462 32.462 32.734 -0.272 RESID 49 (K): H 8.607 8.607 8.520 0.087 RESID 50 (N): N 117.993 117.993 118.155 -0.162 RESID 50 (N): HA 4.624 4.624 4.476 0.148 RESID 50 (N): C 176.454 176.454 174.847 1.607 RESID 50 (N): CA 53.555 53.555 53.062 0.493 RESID 50 (N): CB 39.036 39.036 38.750 0.286 RESID 50 (N): H 8.723 8.723 7.872 0.851 RESID 51 (F): N 120.700 120.700 118.559 2.141 RESID 51 (F): HA 4.758 4.758 4.871 -0.113 RESID 51 (F): CA 57.935 57.935 56.314 1.621 RESID 51 (F): CB 38.975 38.975 38.105 0.869 RESID 51 (F): H 8.341 8.341 8.104 0.237 RESID 52 (E): HA 4.258 4.258 4.452 -0.194 RESID 52 (E): C 173.600 173.600 175.698 -2.098 RESID 52 (E): CA 56.254 56.254 54.113 2.141 RESID 52 (E): CB 33.459 33.459 31.892 1.567 RESID 53 (K): N 119.964 119.964 123.827 -3.863 RESID 53 (K): HA 4.689 4.689 4.265 0.424 RESID 53 (K): C 174.430 174.430 175.241 -0.811 RESID 53 (K): CA 55.356 55.356 56.197 -0.841 RESID 53 (K): CB 31.445 31.445 31.586 -0.141 RESID 53 (K): H 7.962 7.962 8.503 -0.541 RESID 54 (I): N 124.730 124.730 123.821 0.909 RESID 54 (I): HA 4.846 4.846 4.712 0.134 RESID 54 (I): C 173.089 173.089 174.513 -1.424 RESID 54 (I): CA 59.264 59.264 58.287 0.977 RESID 54 (I): CB 41.953 41.953 41.050 0.903 RESID 54 (I): H 8.804 8.804 8.423 0.381 RESID 55 (L): N 130.086 130.086 126.917 3.169 RESID 55 (L): HA 5.641 5.641 5.112 0.529 RESID 55 (L): C 174.430 174.430 174.614 -0.184 RESID 55 (L): CA 53.502 53.502 53.786 -0.284 RESID 55 (L): CB 45.202 45.202 45.839 -0.637 RESID 55 (L): H 9.103 9.103 8.656 0.447 RESID 56 (I): N 125.983 125.983 126.914 -0.931 RESID 56 (I): HA 5.057 5.057 4.666 0.391 RESID 56 (I): C 174.089 174.089 175.158 -1.069 RESID 56 (I): CA 59.110 59.110 58.893 0.217 RESID 56 (I): CB 39.823 39.823 37.794 2.029 RESID 56 (I): H 9.182 9.182 8.530 0.652 RESID 57 (I): N 127.241 127.241 129.488 -2.247 RESID 57 (I): HA 4.912 4.912 4.948 -0.036 RESID 57 (I): C 174.869 174.869 175.175 -0.306 RESID 57 (I): CA 59.255 59.255 60.558 -1.303 RESID 57 (I): CB 38.951 38.951 39.408 -0.457 RESID 57 (I): H 8.541 8.541 8.544 -0.003 RESID 58 (S): N 119.270 119.270 121.694 -2.424 RESID 58 (S): HA 5.007 5.007 5.198 -0.191 RESID 58 (S): C 174.211 174.211 174.025 0.186 RESID 58 (S): CA 56.727 56.727 56.897 -0.170 RESID 58 (S): CB 66.615 66.615 65.368 1.247 RESID 58 (S): H 8.810 8.810 8.640 0.170 RESID 59 (N): N 122.382 122.382 125.838 -3.456 RESID 59 (N): HA 4.711 4.711 4.954 -0.243 RESID 59 (N): C 174.795 174.795 174.664 0.131 RESID 59 (N): CA 52.507 52.507 53.425 -0.918 RESID 59 (N): CB 38.962 38.962 39.204 -0.242 RESID 59 (N): H 8.794 8.794 8.685 0.109 RESID 60 (D): N 119.744 119.744 121.239 -1.495 RESID 60 (D): HA 4.863 4.863 4.826 0.037 RESID 60 (D): C 176.015 176.015 176.001 0.014 RESID 60 (D): CA 53.097 53.097 53.706 -0.610 RESID 60 (D): CB 42.949 42.949 41.393 1.556 RESID 60 (D): H 7.857 7.857 7.460 0.397 RESID 61 (K): N 125.818 125.818 124.913 0.905 RESID 61 (K): HA 3.722 3.722 3.952 -0.230 RESID 61 (K): C 177.673 177.673 178.459 -0.786 RESID 61 (K): CA 59.632 59.632 59.837 -0.205 RESID 61 (K): CB 31.518 31.518 32.123 -0.605 RESID 61 (K): H 8.904 8.904 8.676 0.228 RESID 62 (Q): N 118.918 118.918 119.789 -0.871 RESID 62 (Q): HA 4.105 4.105 4.178 -0.073 RESID 62 (Q): C 178.747 178.747 177.629 1.118 RESID 62 (Q): CA 58.301 58.301 58.706 -0.405 RESID 62 (Q): CB 27.448 27.448 27.774 -0.326 RESID 62 (Q): H 8.434 8.434 8.435 -0.001 RESID 63 (L): N 120.071 120.071 118.790 1.281 RESID 63 (L): HA 4.134 4.134 4.145 -0.011 RESID 63 (L): C 178.552 178.552 179.458 -0.906 RESID 63 (L): CA 56.643 56.643 57.071 -0.428 RESID 63 (L): CB 40.894 40.894 41.438 -0.544 RESID 63 (L): H 7.671 7.671 7.529 0.142 RESID 64 (L): N 117.705 117.705 120.947 -3.242 RESID 64 (L): HA 3.907 3.907 3.939 -0.032 RESID 64 (L): C 172.526 172.526 178.301 -5.775 RESID 64 (L): CA 57.778 57.778 58.599 -0.821 RESID 64 (L): CB 41.350 41.350 41.898 -0.548 RESID 64 (L): H 7.626 7.626 8.019 -0.393 RESID 65 (K): N 118.311 118.311 119.307 -0.996 RESID 65 (K): HA 3.794 3.794 3.843 -0.049 RESID 65 (K): C 178.479 178.479 179.124 -0.645 RESID 65 (K): CA 60.226 60.226 60.289 -0.063 RESID 65 (K): CB 32.266 32.266 32.234 0.032 RESID 65 (K): H 8.038 8.038 7.997 0.041 RESID 66 (E): N 119.362 119.362 118.849 0.513 RESID 66 (E): HA 4.026 4.026 3.958 0.068 RESID 66 (E): C 178.893 178.893 179.044 -0.151 RESID 66 (E): CA 59.119 59.119 59.043 0.076 RESID 66 (E): CB 29.262 29.262 29.511 -0.249 RESID 66 (E): H 7.803 7.803 7.862 -0.059 RESID 67 (M): N 118.398 118.398 120.262 -1.864 RESID 67 (M): HA 3.948 3.948 4.154 -0.206 RESID 67 (M): C 177.527 177.527 178.075 -0.548 RESID 67 (M): CA 59.963 59.963 58.253 1.710 RESID 67 (M): CB 33.443 33.443 32.340 1.103 RESID 67 (M): H 8.394 8.394 8.031 0.363 RESID 68 (L): N 118.269 118.269 118.529 -0.260 RESID 68 (L): HA 3.779 3.779 3.922 -0.143 RESID 68 (L): C 178.869 178.869 179.273 -0.404 RESID 68 (L): CA 57.941 57.941 57.535 0.406 RESID 68 (L): CB 40.875 40.875 41.067 -0.192 RESID 68 (L): H 8.471 8.471 8.213 0.258 RESID 69 (E): N 118.681 118.681 119.679 -0.998 RESID 69 (E): HA 4.055 4.055 4.024 0.031 RESID 69 (E): C 179.063 179.063 179.273 -0.210 RESID 69 (E): CA 59.424 59.424 58.858 0.566 RESID 69 (E): CB 29.140 29.140 29.220 -0.080 RESID 69 (E): H 7.627 7.627 7.909 -0.282 RESID 70 (L): N 119.503 119.503 120.344 -0.841 RESID 70 (L): HA 4.161 4.161 3.955 0.206 RESID 70 (L): C 179.699 179.699 179.353 0.346 RESID 70 (L): CA 57.774 57.774 57.939 -0.165 RESID 70 (L): CB 41.944 41.944 41.872 0.072 RESID 70 (L): H 7.717 7.717 7.947 -0.230 RESID 71 (I): N 116.791 116.791 118.144 -1.353 RESID 71 (I): HA 3.737 3.737 3.565 0.172 RESID 71 (I): C 178.357 178.357 178.272 0.085 RESID 71 (I): CA 64.242 64.242 65.023 -0.782 RESID 71 (I): CB 37.901 37.901 37.819 0.082 RESID 71 (I): H 8.598 8.598 8.262 0.336 RESID 72 (S): N 116.517 116.517 115.040 1.477 RESID 72 (S): HA 4.365 4.365 4.223 0.142 RESID 72 (S): C 176.845 176.845 176.075 0.770 RESID 72 (S): CA 61.365 61.365 61.153 0.212 RESID 72 (S): CB 62.780 62.780 63.140 -0.360 RESID 72 (S): H 8.023 8.023 7.969 0.054 RESID 73 (K): N 120.731 120.731 119.502 1.229 RESID 73 (K): HA 4.291 4.291 4.122 0.169 RESID 73 (K): C 177.771 177.771 177.586 0.185 RESID 73 (K): CA 57.476 57.476 57.797 -0.321 RESID 73 (K): CB 32.146 32.146 32.181 -0.035 RESID 73 (K): H 7.723 7.723 7.688 0.035 RESID 74 (L): N 117.572 117.572 116.552 1.020 RESID 74 (L): HA 4.227 4.227 4.269 -0.042 RESID 74 (L): C 177.332 177.332 177.553 -0.221 RESID 74 (L): CA 55.199 55.199 54.419 0.780 RESID 74 (L): CB 41.486 41.486 42.044 -0.558 RESID 74 (L): H 7.609 7.609 7.057 0.552 RESID 75 (G): N 105.991 105.991 107.160 -1.169 RESID 75 (G): C 174.771 174.771 174.701 0.070 RESID 75 (G): CA 45.842 45.842 45.719 0.123 RESID 75 (G): H 7.925 7.925 7.678 0.247 RESID 76 (Y): N 118.452 118.452 118.464 -0.012 RESID 76 (Y): HA 4.778 4.778 4.369 0.409 RESID 76 (Y): C 175.234 175.234 175.742 -0.508 RESID 76 (Y): CA 55.504 55.504 56.010 -0.506 RESID 76 (Y): CB 37.962 37.962 39.106 -1.144 RESID 76 (Y): H 7.366 7.366 7.455 -0.089 RESID 77 (K): N 122.866 122.866 123.824 -0.958 RESID 77 (K): HA 4.548 4.548 4.324 0.224 RESID 77 (K): C 174.138 174.138 174.953 -0.815 RESID 77 (K): CA 55.070 55.070 56.140 -1.070 RESID 77 (K): CB 32.217 32.217 32.792 -0.575 RESID 77 (K): H 8.290 8.290 8.715 -0.425 RESID 78 (V): N 124.071 124.071 124.761 -0.690 RESID 78 (V): HA 5.166 5.166 5.021 0.145 RESID 78 (V): C 174.162 174.162 174.711 -0.549 RESID 78 (V): CA 60.229 60.229 61.032 -0.803 RESID 78 (V): CB 34.355 34.355 35.045 -0.690 RESID 78 (V): H 7.830 7.830 8.080 -0.250 RESID 79 (F): N 126.174 126.174 124.626 1.548 RESID 79 (F): HA 4.567 4.567 4.374 0.193 RESID 79 (F): C 173.357 173.357 173.996 -0.639 RESID 79 (F): CA 55.953 55.953 56.392 -0.439 RESID 79 (F): CB 40.184 40.184 40.695 -0.511 RESID 79 (F): H 8.374 8.374 8.099 0.275 RESID 80 (L): N 123.959 123.959 126.130 -2.171 RESID 80 (L): HA 5.546 5.546 5.524 0.022 RESID 80 (L): C 173.503 173.503 174.861 -1.358 RESID 80 (L): CA 53.998 53.998 53.189 0.809 RESID 80 (L): CB 45.667 45.667 45.282 0.385 RESID 80 (L): H 8.601 8.601 8.931 -0.330 RESID 81 (L): N 126.694 126.694 129.110 -2.416 RESID 81 (L): HA 5.269 5.269 5.185 0.084 RESID 81 (L): C 173.649 173.649 174.486 -0.837 RESID 81 (L): CA 53.064 53.064 53.645 -0.581 RESID 81 (L): CB 45.777 45.777 44.896 0.881 RESID 81 (L): H 9.063 9.063 9.031 0.032 RESID 82 (L): N 124.888 124.888 127.923 -3.035 RESID 82 (L): HA 4.911 4.911 4.930 -0.019 RESID 82 (L): C 174.479 174.479 175.153 -0.674 RESID 82 (L): CA 53.135 53.135 54.064 -0.929 RESID 82 (L): CB 44.222 44.222 43.491 0.731 RESID 82 (L): H 8.864 8.864 9.068 -0.204 RESID 83 (Q): N 122.153 122.153 124.009 -1.856 RESID 83 (Q): HA 5.260 5.260 5.081 0.179 RESID 83 (Q): C 174.333 174.333 173.728 0.605 RESID 83 (Q): CA 54.586 54.586 54.658 -0.073 RESID 83 (Q): CB 29.870 29.870 31.680 -1.810 RESID 83 (Q): H 8.437 8.437 8.688 -0.251 RESID 84 (D): N 124.451 124.451 126.018 -1.567 RESID 84 (D): HA 4.502 4.502 4.900 -0.398 RESID 84 (D): C 174.308 174.308 175.275 -0.967 RESID 84 (D): CA 54.015 54.015 52.700 1.315 RESID 84 (D): CB 43.771 43.771 44.329 -0.558 RESID 84 (D): H 8.205 8.205 8.500 -0.295 RESID 85 (Q): N 120.202 120.202 122.843 -2.641 RESID 85 (Q): HA 4.334 4.334 4.166 0.168 RESID 85 (Q): C 175.431 175.431 175.994 -0.563 RESID 85 (Q): CA 56.595 56.595 57.346 -0.751 RESID 85 (Q): CB 29.334 29.334 29.360 -0.026 RESID 85 (Q): H 8.617 8.617 8.617 -0.000 RESID 86 (D): N 120.508 120.508 119.688 0.820 RESID 86 (D): HA 4.685 4.685 4.704 -0.019 RESID 86 (D): C 175.747 175.747 176.483 -0.736 RESID 86 (D): CA 53.512 53.512 53.751 -0.239 RESID 86 (D): CB 40.957 40.957 41.953 -0.995 RESID 86 (D): H 8.691 8.691 8.077 0.614 RESID 87 (E): N 123.604 123.604 125.469 -1.865 RESID 87 (E): HA 4.035 4.035 4.139 -0.104 RESID 87 (E): C 177.771 177.771 177.099 0.672 RESID 87 (E): CA 58.522 58.522 58.739 -0.217 RESID 87 (E): CB 29.575 29.575 30.102 -0.527 RESID 87 (E): H 8.642 8.642 8.809 -0.167 RESID 88 (N): N 118.838 118.838 116.716 2.122 RESID 88 (N): HA 4.561 4.561 4.584 -0.023 RESID 88 (N): C 177.089 177.089 176.445 0.644 RESID 88 (N): CA 55.642 55.642 55.722 -0.080 RESID 88 (N): CB 38.166 38.166 37.880 0.286 RESID 88 (N): H 8.527 8.527 8.609 -0.082 RESID 89 (E): N 120.947 120.947 119.762 1.185 RESID 89 (E): HA 4.147 4.147 4.330 -0.183 RESID 89 (E): C 178.357 178.357 178.348 0.009 RESID 89 (E): CA 58.251 58.251 57.951 0.300 RESID 89 (E): CB 29.244 29.244 30.114 -0.871 RESID 89 (E): H 8.221 8.221 7.822 0.399 RESID 90 (L): N 119.582 119.582 120.928 -1.346 RESID 90 (L): HA 4.205 4.205 4.064 0.141 RESID 90 (L): C 177.917 177.917 178.693 -0.776 RESID 90 (L): CA 56.944 56.944 58.532 -1.589 RESID 90 (L): CB 42.456 42.456 41.780 0.676 RESID 90 (L): H 8.047 8.047 8.337 -0.290 RESID 91 (E): N 119.029 119.029 118.367 0.662 RESID 91 (E): HA 4.073 4.073 4.012 0.061 RESID 91 (E): C 178.284 178.284 178.719 -0.435 RESID 91 (E): CA 59.129 59.129 59.617 -0.488 RESID 91 (E): CB 28.970 28.970 29.144 -0.174 RESID 91 (E): H 7.940 7.940 7.929 0.011 RESID 92 (E): N 118.667 118.667 119.416 -0.749 RESID 92 (E): HA 4.032 4.032 4.065 -0.033 RESID 92 (E): C 178.103 178.103 179.256 -1.153 RESID 92 (E): CA 59.252 59.252 59.122 0.130 RESID 92 (E): CB 28.932 28.932 29.125 -0.193 RESID 92 (E): H 8.088 8.088 8.205 -0.117 RESID 93 (F): N 120.118 120.118 120.250 -0.132 RESID 93 (F): HA 4.340 4.340 4.219 0.121 RESID 93 (F): C 176.894 176.894 177.117 -0.223 RESID 93 (F): CA 60.445 60.445 60.334 0.111 RESID 93 (F): CB 38.987 38.987 39.385 -0.398 RESID 93 (F): H 8.103 8.103 8.398 -0.295 RESID 94 (K): N 118.941 118.941 120.512 -1.571 RESID 94 (K): HA 3.617 3.617 3.749 -0.132 RESID 94 (K): C 177.600 177.600 178.457 -0.857 RESID 94 (K): CA 60.076 60.076 59.937 0.139 RESID 94 (K): CB 32.465 32.465 32.467 -0.002 RESID 94 (K): H 8.606 8.606 8.156 0.450 RESID 95 (R): N 117.194 117.194 117.137 0.057 RESID 95 (R): HA 4.150 4.150 4.202 -0.052 RESID 95 (R): C 179.404 179.404 178.847 0.557 RESID 95 (R): CA 59.103 59.103 58.558 0.545 RESID 95 (R): CB 29.819 29.819 29.726 0.093 RESID 95 (R): H 8.159 8.159 7.989 0.171 RESID 96 (K): N 119.582 119.582 120.130 -0.548 RESID 96 (K): HA 4.065 4.065 4.037 0.028 RESID 96 (K): C 179.034 179.034 178.285 0.749 RESID 96 (K): CA 58.934 58.934 59.151 -0.217 RESID 96 (K): CB 32.069 32.069 32.127 -0.058 RESID 96 (K): H 7.786 7.786 7.500 0.286 RESID 97 (I): N 118.550 118.550 117.738 0.812 RESID 97 (I): HA 3.938 3.938 3.717 0.221 RESID 97 (I): C 178.284 178.284 177.114 1.170 RESID 97 (I): CA 62.569 62.569 63.884 -1.315 RESID 97 (I): CB 37.206 37.206 38.079 -0.873 RESID 97 (I): H 7.831 7.831 7.275 0.556 RESID 98 (E): N 121.984 121.984 121.260 0.724 RESID 98 (E): HA 4.336 4.336 4.126 0.210 RESID 98 (E): C 180.040 180.040 179.352 0.688 RESID 98 (E): CA 58.950 58.950 58.911 0.039 RESID 98 (E): CB 29.435 29.435 29.636 -0.201 RESID 98 (E): H 8.670 8.670 8.318 0.352 RESID 99 (S): N 115.499 115.499 115.552 -0.053 RESID 99 (S): HA 4.343 4.343 4.271 0.072 RESID 99 (S): C 174.820 174.820 176.012 -1.192 RESID 99 (S): CA 60.410 60.410 60.839 -0.429 RESID 99 (S): CB 62.680 62.680 62.890 -0.210 RESID 99 (S): H 8.099 8.099 7.913 0.186 RESID 100 (Q): N 119.301 119.301 118.273 1.028 RESID 100 (Q): HA 4.310 4.310 4.434 -0.124 RESID 100 (Q): C 175.857 175.857 176.086 -0.229 RESID 100 (Q): CA 55.926 55.926 55.611 0.315 RESID 100 (Q): CB 29.212 29.212 29.058 0.154 RESID 100 (Q): H 7.623 7.623 7.807 -0.184 RESID 101 (G): N 105.765 105.765 106.446 -0.681 RESID 101 (G): C 173.748 173.748 174.948 -1.200 RESID 101 (G): CA 45.203 45.203 45.213 -0.010 RESID 101 (G): H 7.945 7.945 7.759 0.186 RESID 102 (Y): N 117.993 117.993 119.415 -1.422 RESID 102 (Y): HA 4.672 4.672 4.179 0.492 RESID 102 (Y): C 174.747 174.747 175.844 -1.097 RESID 102 (Y): CA 56.254 56.254 58.745 -2.491 RESID 102 (Y): CB 39.048 39.048 38.765 0.283 RESID 102 (Y): H 6.890 6.890 7.528 -0.638 RESID 103 (E): N 122.864 122.864 124.172 -1.308 RESID 103 (E): HA 4.507 4.507 4.274 0.233 RESID 103 (E): C 174.162 174.162 174.948 -0.786 RESID 103 (E): CA 56.384 56.384 56.200 0.184 RESID 103 (E): CB 30.371 30.371 28.598 1.773 RESID 103 (E): H 8.318 8.318 8.792 -0.474 RESID 104 (V): N 124.342 124.342 126.218 -1.876 RESID 104 (V): HA 5.228 5.228 4.737 0.491 RESID 104 (V): C 174.235 174.235 175.744 -1.509 RESID 104 (V): CA 59.280 59.280 61.044 -1.764 RESID 104 (V): CB 34.167 34.167 33.212 0.955 RESID 104 (V): H 8.651 8.651 7.901 0.750 RESID 105 (R): N 124.856 124.856 127.026 -2.170 RESID 105 (R): HA 4.915 4.915 4.820 0.095 RESID 105 (R): C 173.917 173.917 175.171 -1.254 RESID 105 (R): CA 52.465 52.465 53.207 -0.742 RESID 105 (R): CB 32.955 32.955 33.181 -0.226 RESID 105 (R): H 8.705 8.705 8.782 -0.077 RESID 106 (K): N 121.499 121.499 122.297 -0.798 RESID 106 (K): HA 5.578 5.578 5.357 0.221 RESID 106 (K): C 174.820 174.820 176.028 -1.208 RESID 106 (K): CA 53.868 53.868 55.508 -1.640 RESID 106 (K): CB 35.299 35.299 34.360 0.939 RESID 106 (K): H 8.807 8.807 8.525 0.282 RESID 107 (V): N 118.792 118.792 120.163 -1.371 RESID 107 (V): HA 4.615 4.615 4.485 0.130 RESID 107 (V): C 173.332 173.332 174.350 -1.018 RESID 107 (V): CA 60.222 60.222 60.667 -0.445 RESID 107 (V): CB 35.234 35.234 35.215 0.019 RESID 107 (V): H 8.555 8.555 8.151 0.404 RESID 108 (T): N 114.072 114.072 114.824 -0.752 RESID 108 (T): HA 4.781 4.781 4.574 0.207 RESID 108 (T): C 174.625 174.625 173.690 0.935 RESID 108 (T): CA 62.221 62.221 61.894 0.327 RESID 108 (T): CB 69.975 69.975 69.531 0.443 RESID 108 (T): H 8.604 8.604 8.330 0.274 RESID 109 (D): N 122.574 122.574 124.224 -1.650 RESID 109 (D): HA 4.738 4.738 4.765 -0.027 RESID 109 (D): C 175.796 175.796 176.877 -1.081 RESID 109 (D): CA 53.849 53.849 54.516 -0.667 RESID 109 (D): CB 43.688 43.688 42.308 1.380 RESID 109 (D): H 8.036 8.036 7.994 0.042 RESID 110 (D): N 122.852 122.852 124.127 -1.275 RESID 110 (D): HA 4.095 4.095 4.343 -0.248 RESID 110 (D): C 177.527 177.527 177.589 -0.062 RESID 110 (D): CA 57.388 57.388 57.232 0.156 RESID 110 (D): CB 40.301 40.301 40.607 -0.306 RESID 110 (D): H 8.696 8.696 8.813 -0.117 RESID 111 (E): N 119.144 119.144 119.440 -0.296 RESID 111 (E): HA 3.988 3.988 4.091 -0.103 RESID 111 (E): C 179.942 179.942 178.761 1.181 RESID 111 (E): CA 59.357 59.357 58.845 0.512 RESID 111 (E): CB 28.496 28.496 29.307 -0.811 RESID 111 (E): H 8.213 8.213 8.450 -0.237 RESID 112 (E): N 121.400 121.400 119.670 1.730 RESID 112 (E): HA 3.997 3.997 4.096 -0.099 RESID 112 (E): C 178.430 178.430 177.995 0.435 RESID 112 (E): CA 58.749 58.749 58.640 0.109 RESID 112 (E): CB 29.194 29.194 28.909 0.285 RESID 112 (E): H 8.234 8.234 8.367 -0.133 RESID 113 (A): N 120.316 120.316 122.158 -1.842 RESID 113 (A): HA 3.800 3.800 3.997 -0.197 RESID 113 (A): C 178.430 178.430 179.783 -1.353 RESID 113 (A): CA 55.382 55.382 55.080 0.302 RESID 113 (A): CB 18.602 18.602 18.069 0.533 RESID 113 (A): H 8.118 8.118 7.732 0.386 RESID 114 (L): N 116.901 116.901 116.085 0.816 RESID 114 (L): HA 3.713 3.713 3.870 -0.157 RESID 114 (L): C 178.431 178.431 178.896 -0.465 RESID 114 (L): CA 57.675 57.675 57.392 0.283 RESID 114 (L): CB 40.936 40.936 41.416 -0.480 RESID 114 (L): H 7.743 7.743 7.584 0.159 RESID 115 (K): N 119.066 119.066 118.077 0.989 RESID 115 (K): HA 3.800 3.800 4.063 -0.263 RESID 115 (K): C 179.404 179.404 178.981 0.423 RESID 115 (K): CA 59.883 59.883 58.091 1.792 RESID 115 (K): CB 32.178 32.178 31.779 0.399 RESID 115 (K): H 7.617 7.617 7.141 0.476 RESID 116 (I): N 120.613 120.613 120.378 0.235 RESID 116 (I): HA 3.460 3.460 3.850 -0.390 RESID 116 (I): C 177.016 177.016 177.790 -0.774 RESID 116 (I): CA 64.122 64.122 63.142 0.981 RESID 116 (I): CB 36.323 36.323 36.553 -0.230 RESID 116 (I): H 8.004 8.004 7.997 0.007 RESID 117 (V): N 120.234 120.234 119.489 0.745 RESID 117 (V): HA 3.260 3.260 3.410 -0.150 RESID 117 (V): C 177.746 177.746 178.134 -0.388 RESID 117 (V): CA 67.505 67.505 66.332 1.173 RESID 117 (V): CB 30.753 30.753 30.371 0.382 RESID 117 (V): H 8.121 8.121 7.778 0.343 RESID 118 (R): N 118.415 118.415 119.216 -0.801 RESID 118 (R): HA 3.893 3.893 3.917 -0.024 RESID 118 (R): C 178.966 178.966 178.725 0.241 RESID 118 (R): CA 60.169 60.169 59.802 0.367 RESID 118 (R): CB 29.702 29.702 29.747 -0.045 RESID 118 (R): H 8.026 8.026 7.408 0.618 RESID 119 (E): N 122.419 122.419 120.215 2.204 RESID 119 (E): HA 4.027 4.027 3.948 0.079 RESID 119 (E): C 179.429 179.429 178.994 0.435 RESID 119 (E): CA 59.530 59.530 59.336 0.194 RESID 119 (E): CB 28.961 28.961 29.382 -0.421 RESID 119 (E): H 7.918 7.918 7.573 0.345 RESID 120 (F): N 119.597 119.597 118.489 1.108 RESID 120 (F): HA 4.022 4.022 3.766 0.256 RESID 120 (F): C 177.698 177.698 177.981 -0.283 RESID 120 (F): CA 56.868 56.868 59.337 -2.469 RESID 120 (F): CB 36.753 36.753 38.054 -1.301 RESID 120 (F): H 8.826 8.826 7.693 1.133 RESID 121 (M): N 116.596 116.596 116.996 -0.400 RESID 121 (M): HA 3.931 3.931 3.558 0.373 RESID 121 (M): C 179.577 179.577 178.620 0.957 RESID 121 (M): CA 59.785 59.785 58.974 0.811 RESID 121 (M): CB 33.643 33.643 32.067 1.576 RESID 121 (M): H 8.317 8.317 8.300 0.017 RESID 122 (Q): N 120.565 120.565 119.724 0.841 RESID 122 (Q): HA 4.135 4.135 3.978 0.157 RESID 122 (Q): C 178.893 178.893 177.800 1.093 RESID 122 (Q): CA 58.745 58.745 59.163 -0.418 RESID 122 (Q): CB 28.020 28.020 28.778 -0.758 RESID 122 (Q): H 8.054 8.054 7.862 0.192 RESID 123 (K): N 121.605 121.605 119.336 2.269 RESID 123 (K): HA 4.025 4.025 4.039 -0.014 RESID 123 (K): C 179.307 179.307 178.894 0.413 RESID 123 (K): CA 59.243 59.243 58.972 0.271 RESID 123 (K): CB 32.306 32.306 32.355 -0.049 RESID 123 (K): H 8.400 8.400 7.961 0.439 RESID 124 (A): N 121.873 121.873 120.805 1.068 RESID 124 (A): HA 4.144 4.144 4.139 0.005 RESID 124 (A): C 179.112 179.112 179.201 -0.089 RESID 124 (A): CA 54.652 54.652 54.508 0.144 RESID 124 (A): CB 18.934 18.934 18.276 0.658 RESID 124 (A): H 8.601 8.601 7.844 0.757 RESID 125 (G): N 104.755 104.755 106.258 -1.503 RESID 125 (G): C 175.553 175.553 176.104 -0.551 RESID 125 (G): CA 46.291 46.291 47.148 -0.857 RESID 125 (G): H 7.949 7.949 8.087 -0.138 RESID 126 (S): N 116.080 116.080 116.351 -0.271 RESID 126 (S): HA 4.447 4.447 3.587 0.860 RESID 126 (S): C 175.504 175.504 175.661 -0.157 RESID 126 (S): CA 59.965 59.965 61.411 -1.446 RESID 126 (S): CB 63.460 63.460 62.798 0.662 RESID 126 (S): H 7.861 7.861 7.581 0.280 RESID 127 (L): N 122.372 122.372 120.483 1.889 RESID 127 (L): HA 4.282 4.282 4.240 0.042 RESID 127 (L): C 177.990 177.990 178.433 -0.443 RESID 127 (L): CA 56.217 56.217 57.414 -1.197 RESID 127 (L): CB 42.073 42.073 41.770 0.303 RESID 127 (L): H 7.882 7.882 7.221 0.661 RESID 128 (E): N 119.775 119.775 120.332 -0.557 RESID 128 (E): HA 3.908 3.908 4.151 -0.243 RESID 128 (E): CA 57.611 57.611 58.192 -0.581 RESID 128 (E): CB 29.830 29.830 30.290 -0.460 RESID 128 (E): H 8.084 8.084 7.715 0.369 RESID 131 (H): N 125.272 125.272 126.822 -1.550 RESID 131 (H): H 8.059 8.059 8.224 -0.165 N HA C CA CB H RESID 4 (L): -0.224 0.316 -1.580 -0.064 2.514 0.389 RESID 5 (I): -2.044 0.472 -1.834 0.820 3.414 0.119 RESID 6 (L): -1.501 0.264 -0.524 -0.736 1.491 0.960 RESID 7 (I): -5.317 0.360 -0.098 -2.162 -1.008 -0.294 RESID 8 (N): -0.494 0.568 2.678 -0.793 0.871 -0.214 RESID 9 (T): -0.030 -0.116 -4.088 0.666 -3.969 -0.182 RESID 10 (N): -0.551 0.309 -0.239 -1.630 0.074 0.018 RESID 11 (N): 2.321 -0.198 -0.495 -0.155 -1.972 0.640 RESID 12 (D): 2.783 -0.083 0.356 -0.121 0.415 -0.381 RESID 13 (E): -1.283 -0.031 0.205 -0.302 -0.652 -0.324 RESID 14 (L): 3.118 -0.098 -0.735 -0.351 -1.018 -0.038 RESID 15 (I): 0.938 -0.334 -0.860 0.893 0.053 0.888 RESID 16 (K): -1.129 -0.221 0.572 0.930 0.115 0.040 RESID 17 (K): -1.204 -0.097 0.286 0.414 0.628 -0.063 RESID 18 (I): 0.557 -0.270 -0.677 0.371 -0.112 0.455 RESID 19 (K): -0.701 -0.300 -0.204 1.205 0.119 0.868 RESID 20 (K): -0.285 -0.119 -0.292 0.485 -0.080 -0.077 RESID 21 (E): 0.312 -0.116 0.588 -0.125 -0.295 -0.415 RESID 22 (V): -1.768 -0.424 ----- 1.091 -3.015 0.293 RESID 24 (N): ----- -0.037 ----- 4.635 -0.350 ----- RESID 25 (Q): ----- 0.059 -0.744 ----- -0.516 ----- RESID 26 (G): -1.750 ----- 0.476 0.373 ----- 0.095 RESID 27 (Y): -0.895 -0.243 -0.923 0.704 0.213 0.195 RESID 28 (Q): -4.843 0.130 -0.940 -0.981 1.679 -0.156 RESID 29 (V): -1.890 0.626 -0.629 -1.644 0.764 0.366 RESID 30 (R): -0.691 0.125 -1.266 0.600 0.816 0.289 RESID 31 (D): -1.915 -0.146 -0.384 0.646 1.301 -0.202 RESID 32 (V): -2.663 -0.119 -0.501 0.392 1.910 -0.088 RESID 33 (N): -0.956 -0.278 0.418 0.395 0.197 0.683 RESID 34 (D): -4.694 -0.137 -0.194 0.444 -1.269 -0.200 RESID 35 (S): -5.854 -0.095 -0.024 0.173 -0.554 0.204 RESID 36 (D): 3.202 0.150 0.995 0.308 -0.773 0.137 RESID 37 (E): 3.060 0.028 -0.363 0.369 0.345 1.205 RESID 38 (L): -2.519 -0.071 -0.603 0.317 -0.912 0.183 RESID 39 (K): 1.214 -0.195 0.590 0.580 -0.121 0.061 RESID 40 (K): 0.196 -0.169 1.052 1.040 -0.332 -0.163 RESID 41 (E): 0.614 0.092 0.324 -0.657 -1.130 0.711 RESID 42 (M): -1.679 0.131 1.359 0.253 -1.199 0.623 RESID 43 (K): 2.183 0.106 -0.695 -0.153 -0.019 -0.710 RESID 44 (K): -0.562 -0.115 0.591 1.346 0.210 0.029 RESID 45 (L): -0.971 0.005 -0.622 -0.683 0.377 0.409 RESID 46 (A): -2.327 -0.337 -0.208 -0.143 -0.236 0.254 RESID 47 (E): -1.679 -0.003 -0.716 -0.379 0.134 -0.291 RESID 48 (E): 0.269 -0.099 -1.908 1.388 1.000 -0.340 RESID 49 (K): 0.593 0.159 0.576 -0.687 -0.272 0.087 RESID 50 (N): -0.162 0.148 1.607 0.493 0.286 0.851 RESID 51 (F): 2.141 -0.113 ----- 1.621 0.869 0.237 RESID 52 (E): ----- -0.194 -2.098 2.141 1.567 ----- RESID 53 (K): -3.863 0.424 -0.811 -0.841 -0.141 -0.541 RESID 54 (I): 0.909 0.134 -1.424 0.977 0.903 0.381 RESID 55 (L): 3.169 0.529 -0.184 -0.284 -0.637 0.447 RESID 56 (I): -0.931 0.391 -1.069 0.217 2.029 0.652 RESID 57 (I): -2.247 -0.036 -0.306 -1.303 -0.457 -0.003 RESID 58 (S): -2.424 -0.191 0.186 -0.170 1.247 0.170 RESID 59 (N): -3.456 -0.243 0.131 -0.918 -0.242 0.109 RESID 60 (D): -1.495 0.037 0.014 -0.610 1.556 0.397 RESID 61 (K): 0.905 -0.230 -0.786 -0.205 -0.605 0.228 RESID 62 (Q): -0.871 -0.073 1.118 -0.405 -0.326 -0.001 RESID 63 (L): 1.281 -0.011 -0.906 -0.428 -0.544 0.142 RESID 64 (L): -3.242 -0.032 -5.775 -0.821 -0.548 -0.393 RESID 65 (K): -0.996 -0.049 -0.645 -0.063 0.032 0.041 RESID 66 (E): 0.513 0.068 -0.151 0.076 -0.249 -0.059 RESID 67 (M): -1.864 -0.206 -0.548 1.710 1.103 0.363 RESID 68 (L): -0.260 -0.143 -0.404 0.406 -0.192 0.258 RESID 69 (E): -0.998 0.031 -0.210 0.566 -0.080 -0.282 RESID 70 (L): -0.841 0.206 0.346 -0.165 0.072 -0.230 RESID 71 (I): -1.353 0.172 0.085 -0.782 0.082 0.336 RESID 72 (S): 1.477 0.142 0.770 0.212 -0.360 0.054 RESID 73 (K): 1.229 0.169 0.185 -0.321 -0.035 0.035 RESID 74 (L): 1.020 -0.042 -0.221 0.780 -0.558 0.552 RESID 75 (G): -1.169 ----- 0.070 0.123 ----- 0.247 RESID 76 (Y): -0.012 0.409 -0.508 -0.506 -1.144 -0.089 RESID 77 (K): -0.958 0.224 -0.815 -1.070 -0.575 -0.425 RESID 78 (V): -0.690 0.145 -0.549 -0.803 -0.690 -0.250 RESID 79 (F): 1.548 0.193 -0.639 -0.439 -0.511 0.275 RESID 80 (L): -2.171 0.022 -1.358 0.809 0.385 -0.330 RESID 81 (L): -2.416 0.084 -0.837 -0.581 0.881 0.032 RESID 82 (L): -3.035 -0.019 -0.674 -0.929 0.731 -0.204 RESID 83 (Q): -1.856 0.179 0.605 -0.073 -1.810 -0.251 RESID 84 (D): -1.567 -0.398 -0.967 1.315 -0.558 -0.295 RESID 85 (Q): -2.641 0.168 -0.563 -0.751 -0.026 -0.000 RESID 86 (D): 0.820 -0.019 -0.736 -0.239 -0.995 0.614 RESID 87 (E): -1.865 -0.104 0.672 -0.217 -0.527 -0.167 RESID 88 (N): 2.122 -0.023 0.644 -0.080 0.286 -0.082 RESID 89 (E): 1.185 -0.183 0.009 0.300 -0.871 0.399 RESID 90 (L): -1.346 0.141 -0.776 -1.589 0.676 -0.290 RESID 91 (E): 0.662 0.061 -0.435 -0.488 -0.174 0.011 RESID 92 (E): -0.749 -0.033 -1.153 0.130 -0.193 -0.117 RESID 93 (F): -0.132 0.121 -0.223 0.111 -0.398 -0.295 RESID 94 (K): -1.571 -0.132 -0.857 0.139 -0.002 0.450 RESID 95 (R): 0.057 -0.052 0.557 0.545 0.093 0.171 RESID 96 (K): -0.548 0.028 0.749 -0.217 -0.058 0.286 RESID 97 (I): 0.812 0.221 1.170 -1.315 -0.873 0.556 RESID 98 (E): 0.724 0.210 0.688 0.039 -0.201 0.352 RESID 99 (S): -0.053 0.072 -1.192 -0.429 -0.210 0.186 RESID 100 (Q): 1.028 -0.124 -0.229 0.315 0.154 -0.184 RESID 101 (G): -0.681 ----- -1.200 -0.010 ----- 0.186 RESID 102 (Y): -1.422 0.492 -1.097 -2.491 0.283 -0.638 RESID 103 (E): -1.308 0.233 -0.786 0.184 1.773 -0.474 RESID 104 (V): -1.876 0.491 -1.509 -1.764 0.955 0.750 RESID 105 (R): -2.170 0.095 -1.254 -0.742 -0.226 -0.077 RESID 106 (K): -0.798 0.221 -1.208 -1.640 0.939 0.282 RESID 107 (V): -1.371 0.130 -1.018 -0.445 0.019 0.404 RESID 108 (T): -0.752 0.207 0.935 0.327 0.443 0.274 RESID 109 (D): -1.650 -0.027 -1.081 -0.667 1.380 0.042 RESID 110 (D): -1.275 -0.248 -0.062 0.156 -0.306 -0.117 RESID 111 (E): -0.296 -0.103 1.181 0.512 -0.811 -0.237 RESID 112 (E): 1.730 -0.099 0.435 0.109 0.285 -0.133 RESID 113 (A): -1.842 -0.197 -1.353 0.302 0.533 0.386 RESID 114 (L): 0.816 -0.157 -0.465 0.283 -0.480 0.159 RESID 115 (K): 0.989 -0.263 0.423 1.792 0.399 0.476 RESID 116 (I): 0.235 -0.390 -0.774 0.981 -0.230 0.007 RESID 117 (V): 0.745 -0.150 -0.388 1.173 0.382 0.343 RESID 118 (R): -0.801 -0.024 0.241 0.367 -0.045 0.618 RESID 119 (E): 2.204 0.079 0.435 0.194 -0.421 0.345 RESID 120 (F): 1.108 0.256 -0.283 -2.469 -1.301 1.133 RESID 121 (M): -0.400 0.373 0.957 0.811 1.576 0.017 RESID 122 (Q): 0.841 0.157 1.093 -0.418 -0.758 0.192 RESID 123 (K): 2.269 -0.014 0.413 0.271 -0.049 0.439 RESID 124 (A): 1.068 0.005 -0.089 0.144 0.658 0.757 RESID 125 (G): -1.503 ----- -0.551 -0.857 ----- -0.138 RESID 126 (S): -0.271 0.860 -0.157 -1.446 0.662 0.280 RESID 127 (L): 1.889 0.042 -0.443 -1.197 0.303 0.661 RESID 128 (E): -0.557 -0.243 ----- -0.581 -0.460 0.369 RESID 131 (H): -1.550 ----- ----- ----- ----- -0.165 DATA CS_STAT_INFO N RMS: 1.816 ppm Count: 122 Average Difference: 0.524 +/- 1.746 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 129 Average Difference: -0.049 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 1.051 ppm Count: 121 Average Difference: 0.320 +/- 1.006 ppm DATA CS_STAT_INFO CA RMS: 0.944 ppm Count: 124 Average Difference: 0.023 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 0.964 ppm Count: 121 Average Difference: -0.025 +/- 0.968 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 123 Average Difference: -0.135 +/- 0.370 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (I): HA 4.826 4.826 4.562 0.264 RESID 3 (I): C 173.405 173.405 174.768 -1.363 RESID 3 (I): CA 59.556 59.556 60.621 -1.065 RESID 3 (I): CB 40.508 40.508 38.509 1.999 RESID 3 (I): H 8.444 8.444 8.581 -0.137 RESID 4 (L): N 127.785 127.785 128.626 -0.841 RESID 4 (L): HA 5.459 5.459 5.393 0.066 RESID 4 (L): C 174.832 174.832 176.554 -1.722 RESID 4 (L): CA 53.341 53.341 52.989 0.352 RESID 4 (L): CB 45.313 45.313 43.566 1.747 RESID 4 (L): H 9.081 9.081 8.243 0.838 RESID 5 (I): N 123.010 123.010 124.928 -1.918 RESID 5 (I): HA 4.833 4.833 4.449 0.384 RESID 5 (I): C 173.357 173.357 175.092 -1.735 RESID 5 (I): CA 60.544 60.544 59.408 1.136 RESID 5 (I): CB 39.532 39.532 36.214 3.318 RESID 5 (I): H 8.765 8.765 8.467 0.298 RESID 6 (L): N 129.320 129.320 130.220 -0.900 RESID 6 (L): HA 5.346 5.346 5.049 0.297 RESID 6 (L): C 174.795 174.795 175.331 -0.536 RESID 6 (L): CA 53.000 53.000 53.530 -0.530 RESID 6 (L): CB 44.528 44.528 43.134 1.394 RESID 6 (L): H 9.235 9.235 8.351 0.884 RESID 7 (I): N 120.746 120.746 125.597 -4.851 RESID 7 (I): HA 5.181 5.181 4.626 0.555 RESID 7 (I): C 173.819 173.819 173.920 -0.101 RESID 7 (I): CA 58.215 58.215 60.491 -2.276 RESID 7 (I): CB 40.154 40.154 41.075 -0.921 RESID 7 (I): H 8.931 8.931 8.962 -0.031 RESID 8 (N): N 125.539 125.539 126.706 -1.167 RESID 8 (N): HA 5.902 5.902 5.779 0.123 RESID 8 (N): C 176.478 176.478 173.734 2.744 RESID 8 (N): CA 51.104 51.104 52.123 -1.020 RESID 8 (N): CB 42.582 42.582 41.118 1.464 RESID 8 (N): H 8.634 8.634 9.024 -0.390 RESID 9 (T): N 118.493 118.493 120.191 -1.698 RESID 9 (T): HA 4.739 4.739 4.751 -0.012 RESID 9 (T): C 170.114 170.114 174.017 -3.903 RESID 9 (T): CA 60.689 60.689 59.246 1.443 RESID 9 (T): CB 67.766 67.766 70.376 -2.611 RESID 9 (T): H 8.044 8.044 7.854 0.190 RESID 10 (N): N 123.266 123.266 126.294 -3.028 RESID 10 (N): HA 4.967 4.967 4.791 0.176 RESID 10 (N): C 174.601 174.601 174.792 -0.191 RESID 10 (N): CA 51.844 51.844 53.831 -1.988 RESID 10 (N): CB 39.316 39.316 38.922 0.394 RESID 10 (N): H 8.440 8.440 8.857 -0.417 RESID 11 (N): N 120.920 120.920 120.146 0.774 RESID 11 (N): HA 4.693 4.693 4.819 -0.126 RESID 11 (N): C 174.333 174.333 175.036 -0.703 RESID 11 (N): CA 52.436 52.436 52.770 -0.334 RESID 11 (N): CB 38.349 38.349 38.858 -0.510 RESID 11 (N): H 8.366 8.366 7.612 0.754 RESID 12 (D): N 126.315 126.315 125.179 1.136 RESID 12 (D): HA 4.273 4.273 4.258 0.015 RESID 12 (D): C 178.089 178.089 177.979 0.110 RESID 12 (D): CA 57.608 57.608 58.349 -0.741 RESID 12 (D): CB 41.161 41.161 40.661 0.500 RESID 12 (D): H 8.586 8.586 9.000 -0.414 RESID 13 (E): N 119.325 119.325 120.092 -0.767 RESID 13 (E): HA 4.026 4.026 4.062 -0.036 RESID 13 (E): C 178.893 178.893 178.714 0.179 RESID 13 (E): CA 59.006 59.006 59.179 -0.173 RESID 13 (E): CB 28.709 28.709 29.369 -0.660 RESID 13 (E): H 8.289 8.289 8.701 -0.412 RESID 14 (L): N 121.683 121.683 118.802 2.881 RESID 14 (L): HA 3.985 3.985 4.165 -0.180 RESID 14 (L): C 178.309 178.309 179.139 -0.830 RESID 14 (L): CA 57.261 57.261 56.682 0.579 RESID 14 (L): CB 40.105 40.105 40.962 -0.857 RESID 14 (L): H 7.577 7.577 7.460 0.117 RESID 15 (I): N 119.483 119.483 120.516 -1.033 RESID 15 (I): HA 3.219 3.219 3.520 -0.301 RESID 15 (I): C 177.138 177.138 177.625 -0.487 RESID 15 (I): CA 66.590 66.590 65.874 0.716 RESID 15 (I): CB 37.424 37.424 37.519 -0.095 RESID 15 (I): H 8.238 8.238 7.851 0.387 RESID 16 (K): N 117.596 117.596 118.749 -1.153 RESID 16 (K): HA 3.843 3.843 3.984 -0.141 RESID 16 (K): C 179.577 179.577 179.116 0.461 RESID 16 (K): CA 60.169 60.169 59.373 0.796 RESID 16 (K): CB 32.164 32.164 31.950 0.214 RESID 16 (K): H 7.604 7.604 7.748 -0.144 RESID 17 (K): N 118.832 118.832 119.805 -0.973 RESID 17 (K): HA 3.992 3.992 4.066 -0.074 RESID 17 (K): C 179.380 179.380 178.957 0.423 RESID 17 (K): CA 59.840 59.840 59.495 0.345 RESID 17 (K): CB 33.065 33.065 32.449 0.616 RESID 17 (K): H 7.583 7.583 7.605 -0.022 RESID 18 (I): N 120.961 120.961 120.139 0.822 RESID 18 (I): HA 3.372 3.372 3.645 -0.273 RESID 18 (I): C 176.967 176.967 177.823 -0.856 RESID 18 (I): CA 65.474 65.474 64.916 0.558 RESID 18 (I): CB 37.556 37.556 37.669 -0.113 RESID 18 (I): H 8.785 8.785 7.732 1.053 RESID 19 (K): N 118.324 118.324 118.996 -0.672 RESID 19 (K): HA 3.680 3.680 3.910 -0.230 RESID 19 (K): C 177.746 177.746 178.904 -1.158 RESID 19 (K): CA 60.853 60.853 59.941 0.912 RESID 19 (K): CB 32.326 32.326 32.152 0.174 RESID 19 (K): H 8.532 8.532 7.993 0.539 RESID 20 (K): N 116.284 116.284 119.006 -2.722 RESID 20 (K): HA 4.087 4.087 4.109 -0.022 RESID 20 (K): C 178.406 178.406 179.007 -0.601 RESID 20 (K): CA 58.539 58.539 58.592 -0.053 RESID 20 (K): CB 31.981 31.981 31.791 0.190 RESID 20 (K): H 7.303 7.303 7.378 -0.075 RESID 21 (E): N 118.488 118.488 118.398 0.090 RESID 21 (E): HA 3.963 3.963 4.028 -0.065 RESID 21 (E): C 179.088 179.088 178.800 0.288 RESID 21 (E): CA 58.894 58.894 59.142 -0.248 RESID 21 (E): CB 29.434 29.434 29.354 0.080 RESID 21 (E): H 7.665 7.665 7.825 -0.160 RESID 22 (V): N 109.032 109.032 112.371 -3.339 RESID 22 (V): HA 4.132 4.132 4.348 -0.216 RESID 22 (V): CA 62.799 62.799 63.424 -0.625 RESID 22 (V): CB 29.829 29.829 32.433 -2.604 RESID 22 (V): H 8.037 8.037 7.659 0.378 RESID 24 (N): HA 4.717 4.717 4.599 0.118 RESID 24 (N): CA 58.808 58.808 55.416 3.393 RESID 24 (N): CB 38.171 38.171 38.344 -0.173 RESID 25 (Q): HA 4.646 4.646 4.540 0.106 RESID 25 (Q): C 175.692 175.692 176.782 -1.090 RESID 25 (Q): CB 29.018 29.018 28.597 0.421 RESID 26 (G): N 106.368 106.368 107.755 -1.387 RESID 26 (G): C 174.382 174.382 174.587 -0.205 RESID 26 (G): CA 45.957 45.957 45.786 0.171 RESID 26 (G): H 8.020 8.020 7.639 0.381 RESID 27 (Y): N 119.082 119.082 119.575 -0.493 RESID 27 (Y): HA 4.433 4.433 4.393 0.040 RESID 27 (Y): C 174.528 174.528 175.250 -0.722 RESID 27 (Y): CA 58.054 58.054 57.704 0.350 RESID 27 (Y): CB 39.005 39.005 38.476 0.529 RESID 27 (Y): H 7.845 7.845 8.328 -0.483 RESID 28 (Q): N 120.362 120.362 124.581 -4.219 RESID 28 (Q): HA 4.499 4.499 4.346 0.153 RESID 28 (Q): C 174.625 174.625 175.549 -0.924 RESID 28 (Q): CA 54.380 54.380 55.261 -0.881 RESID 28 (Q): CB 30.455 30.455 28.006 2.449 RESID 28 (Q): H 8.338 8.338 8.505 -0.167 RESID 29 (V): N 123.482 123.482 125.800 -2.318 RESID 29 (V): HA 5.043 5.043 3.947 1.096 RESID 29 (V): C 175.820 175.820 175.770 0.050 RESID 29 (V): CA 61.488 61.488 63.121 -1.633 RESID 29 (V): CB 32.473 32.473 31.757 0.716 RESID 29 (V): H 8.776 8.776 8.409 0.367 RESID 30 (R): N 127.787 127.787 129.835 -2.048 RESID 30 (R): HA 4.740 4.740 4.678 0.062 RESID 30 (R): C 173.332 173.332 174.564 -1.232 RESID 30 (R): CA 53.788 53.788 53.209 0.579 RESID 30 (R): CB 32.391 32.391 30.534 1.857 RESID 30 (R): H 9.135 9.135 8.878 0.257 RESID 31 (D): N 121.895 121.895 122.411 -0.516 RESID 31 (D): HA 5.210 5.210 4.967 0.243 RESID 31 (D): C 175.282 175.282 175.114 0.168 RESID 31 (D): CA 53.370 53.370 52.771 0.599 RESID 31 (D): CB 42.722 42.722 42.543 0.179 RESID 31 (D): H 8.377 8.377 8.608 -0.231 RESID 32 (V): N 120.426 120.426 120.903 -0.477 RESID 32 (V): HA 4.248 4.248 4.359 -0.111 RESID 32 (V): C 174.114 174.114 174.808 -0.694 RESID 32 (V): CA 61.557 61.557 61.019 0.538 RESID 32 (V): CB 33.884 33.884 34.050 -0.166 RESID 32 (V): H 8.441 8.441 8.464 -0.023 RESID 33 (N): N 122.700 122.700 123.148 -0.448 RESID 33 (N): HA 4.977 4.977 4.864 0.113 RESID 33 (N): C 174.235 174.235 173.886 0.349 RESID 33 (N): CA 53.396 53.396 53.379 0.017 RESID 33 (N): CB 40.869 40.869 40.919 -0.050 RESID 33 (N): H 9.550 9.550 8.698 0.852 RESID 34 (D): N 114.885 114.885 119.086 -4.201 RESID 34 (D): HA 4.703 4.703 4.837 -0.134 RESID 34 (D): C 175.626 175.626 175.951 -0.325 RESID 34 (D): CA 53.483 53.483 52.738 0.745 RESID 34 (D): CB 42.396 42.396 43.431 -1.035 RESID 34 (D): H 7.616 7.616 7.567 0.049 RESID 35 (S): N 114.381 114.381 119.700 -5.319 RESID 35 (S): HA 4.046 4.046 4.116 -0.070 RESID 35 (S): C 175.991 175.991 176.221 -0.230 RESID 35 (S): CA 61.446 61.446 61.370 0.076 RESID 35 (S): CB 62.764 62.764 63.326 -0.562 RESID 35 (S): H 8.869 8.869 8.715 0.154 RESID 36 (D): N 124.695 124.695 121.628 3.067 RESID 36 (D): HA 4.519 4.519 4.386 0.133 RESID 36 (D): C 179.136 179.136 178.083 1.053 RESID 36 (D): CA 57.668 57.668 57.591 0.077 RESID 36 (D): CB 40.284 40.284 41.020 -0.736 RESID 36 (D): H 8.388 8.388 8.390 -0.002 RESID 37 (E): N 122.449 122.449 119.368 3.081 RESID 37 (E): HA 4.059 4.059 4.037 0.022 RESID 37 (E): C 178.698 178.698 178.932 -0.234 RESID 37 (E): CA 59.209 59.209 58.978 0.231 RESID 37 (E): CB 29.721 29.721 29.224 0.497 RESID 37 (E): H 9.009 9.009 8.227 0.782 RESID 38 (L): N 119.580 119.580 121.934 -2.354 RESID 38 (L): HA 3.911 3.911 4.029 -0.118 RESID 38 (L): C 177.649 177.649 178.612 -0.963 RESID 38 (L): CA 59.133 59.133 58.297 0.836 RESID 38 (L): CB 41.069 41.069 42.079 -1.010 RESID 38 (L): H 8.203 8.203 7.871 0.332 RESID 39 (K): N 118.404 118.404 117.909 0.495 RESID 39 (K): HA 3.841 3.841 4.004 -0.163 RESID 39 (K): C 179.577 179.577 179.298 0.279 RESID 39 (K): CA 59.866 59.866 59.451 0.415 RESID 39 (K): CB 32.048 32.048 32.131 -0.083 RESID 39 (K): H 7.829 7.829 7.723 0.106 RESID 40 (K): N 119.271 119.271 119.219 0.052 RESID 40 (K): HA 4.022 4.022 4.081 -0.059 RESID 40 (K): C 179.577 179.577 179.016 0.561 RESID 40 (K): CA 59.590 59.590 58.751 0.839 RESID 40 (K): CB 32.400 32.400 31.803 0.597 RESID 40 (K): H 7.779 7.779 8.094 -0.315 RESID 41 (E): N 119.647 119.647 119.534 0.113 RESID 41 (E): HA 4.263 4.263 4.190 0.073 RESID 41 (E): C 179.504 179.504 179.015 0.489 RESID 41 (E): CA 58.074 58.074 58.489 -0.415 RESID 41 (E): CB 28.246 28.246 29.160 -0.914 RESID 41 (E): H 8.721 8.721 7.702 1.019 RESID 42 (M): N 118.114 118.114 117.892 0.222 RESID 42 (M): HA 4.383 4.383 4.149 0.234 RESID 42 (M): C 179.185 179.185 178.443 0.742 RESID 42 (M): CA 57.054 57.054 57.060 -0.006 RESID 42 (M): CB 31.254 31.254 31.302 -0.048 RESID 42 (M): H 8.779 8.779 8.229 0.550 RESID 43 (K): N 120.740 120.740 119.872 0.868 RESID 43 (K): HA 4.088 4.088 3.980 0.108 RESID 43 (K): C 178.187 178.187 179.095 -0.908 RESID 43 (K): CA 59.390 59.390 59.835 -0.445 RESID 43 (K): CB 31.962 31.962 32.145 -0.183 RESID 43 (K): H 7.499 7.499 7.528 -0.029 RESID 44 (K): N 118.269 118.269 118.567 -0.298 RESID 44 (K): HA 4.061 4.061 4.116 -0.055 RESID 44 (K): C 179.601 179.601 179.427 0.174 RESID 44 (K): CA 59.500 59.500 58.835 0.665 RESID 44 (K): CB 32.070 32.070 32.198 -0.128 RESID 44 (K): H 7.445 7.445 7.460 -0.015 RESID 45 (L): N 117.785 117.785 118.977 -1.192 RESID 45 (L): HA 4.148 4.148 4.030 0.117 RESID 45 (L): C 178.357 178.357 178.977 -0.620 RESID 45 (L): CA 57.187 57.187 57.807 -0.620 RESID 45 (L): CB 41.773 41.773 41.823 -0.050 RESID 45 (L): H 8.161 8.161 8.237 -0.076 RESID 46 (A): N 118.538 118.538 120.520 -1.982 RESID 46 (A): HA 4.252 4.252 4.273 -0.021 RESID 46 (A): C 178.893 178.893 179.009 -0.116 RESID 46 (A): CA 53.672 53.672 54.342 -0.670 RESID 46 (A): CB 18.882 18.882 19.220 -0.338 RESID 46 (A): H 7.637 7.637 7.489 0.148 RESID 47 (E): N 115.492 115.492 115.540 -0.048 RESID 47 (E): HA 4.250 4.250 4.242 0.008 RESID 47 (E): C 176.478 176.478 176.702 -0.224 RESID 47 (E): CA 56.931 56.931 56.750 0.181 RESID 47 (E): CB 30.417 30.417 30.344 0.073 RESID 47 (E): H 7.713 7.713 8.104 -0.391 RESID 48 (E): N 120.573 120.573 120.358 0.215 RESID 48 (E): HA 4.373 4.373 4.399 -0.026 RESID 48 (E): C 173.624 173.624 175.434 -1.810 RESID 48 (E): CA 56.021 56.021 55.653 0.368 RESID 48 (E): CB 29.910 29.910 30.313 -0.403 RESID 48 (E): H 7.748 7.748 7.630 0.118 RESID 49 (K): N 124.420 124.420 124.956 -0.536 RESID 49 (K): HA 4.318 4.318 4.436 -0.118 RESID 49 (K): C 176.843 176.843 175.451 1.392 RESID 49 (K): CA 56.517 56.517 56.192 0.325 RESID 49 (K): CB 32.462 32.462 33.127 -0.665 RESID 49 (K): H 8.607 8.607 8.458 0.149 RESID 50 (N): N 117.993 117.993 116.949 1.044 RESID 50 (N): HA 4.624 4.624 4.461 0.163 RESID 50 (N): C 176.454 176.454 175.232 1.222 RESID 50 (N): CA 53.555 53.555 52.359 1.196 RESID 50 (N): CB 39.036 39.036 38.624 0.412 RESID 50 (N): H 8.723 8.723 7.819 0.904 RESID 51 (F): N 120.700 120.700 120.953 -0.253 RESID 51 (F): HA 4.758 4.758 4.564 0.194 RESID 51 (F): CA 57.935 57.935 55.898 2.037 RESID 51 (F): CB 38.975 38.975 36.916 2.058 RESID 51 (F): H 8.341 8.341 7.817 0.524 RESID 52 (E): HA 4.258 4.258 4.334 -0.076 RESID 52 (E): C 173.600 173.600 176.996 -3.396 RESID 52 (E): CA 56.254 56.254 54.795 1.459 RESID 52 (E): CB 33.459 33.459 31.977 1.482 RESID 53 (K): N 119.964 119.964 123.506 -3.542 RESID 53 (K): HA 4.689 4.689 4.017 0.672 RESID 53 (K): C 174.430 174.430 175.548 -1.118 RESID 53 (K): CA 55.356 55.356 56.526 -1.171 RESID 53 (K): CB 31.445 31.445 30.572 0.873 RESID 53 (K): H 7.962 7.962 8.481 -0.519 RESID 54 (I): N 124.730 124.730 124.403 0.327 RESID 54 (I): HA 4.846 4.846 4.361 0.485 RESID 54 (I): C 173.089 173.089 174.514 -1.425 RESID 54 (I): CA 59.264 59.264 58.690 0.574 RESID 54 (I): CB 41.953 41.953 38.637 3.316 RESID 54 (I): H 8.804 8.804 7.991 0.813 RESID 55 (L): N 130.086 130.086 129.912 0.174 RESID 55 (L): HA 5.641 5.641 5.146 0.495 RESID 55 (L): C 174.430 174.430 174.792 -0.362 RESID 55 (L): CA 53.502 53.502 53.337 0.165 RESID 55 (L): CB 45.202 45.202 45.157 0.044 RESID 55 (L): H 9.103 9.103 8.468 0.635 RESID 56 (I): N 125.983 125.983 127.068 -1.085 RESID 56 (I): HA 5.057 5.057 4.990 0.067 RESID 56 (I): C 174.089 174.089 175.674 -1.585 RESID 56 (I): CA 59.110 59.110 58.608 0.502 RESID 56 (I): CB 39.823 39.823 37.583 2.240 RESID 56 (I): H 9.182 9.182 8.458 0.724 RESID 57 (I): N 127.241 127.241 128.979 -1.738 RESID 57 (I): HA 4.912 4.912 5.001 -0.089 RESID 57 (I): C 174.869 174.869 175.677 -0.808 RESID 57 (I): CA 59.255 59.255 60.692 -1.437 RESID 57 (I): CB 38.951 38.951 39.679 -0.728 RESID 57 (I): H 8.541 8.541 8.766 -0.225 RESID 58 (S): N 119.270 119.270 120.433 -1.163 RESID 58 (S): HA 5.007 5.007 5.296 -0.289 RESID 58 (S): C 174.211 174.211 174.188 0.023 RESID 58 (S): CA 56.727 56.727 56.524 0.203 RESID 58 (S): CB 66.615 66.615 65.412 1.203 RESID 58 (S): H 8.810 8.810 8.454 0.356 RESID 59 (N): N 122.382 122.382 124.823 -2.441 RESID 59 (N): HA 4.711 4.711 5.073 -0.362 RESID 59 (N): C 174.795 174.795 174.799 -0.004 RESID 59 (N): CA 52.507 52.507 54.566 -2.059 RESID 59 (N): CB 38.962 38.962 39.962 -1.000 RESID 59 (N): H 8.794 8.794 8.294 0.500 RESID 60 (D): N 119.744 119.744 119.119 0.625 RESID 60 (D): HA 4.863 4.863 4.821 0.042 RESID 60 (D): C 176.015 176.015 176.315 -0.300 RESID 60 (D): CA 53.097 53.097 52.876 0.221 RESID 60 (D): CB 42.949 42.949 43.161 -0.212 RESID 60 (D): H 7.857 7.857 7.511 0.346 RESID 61 (K): N 125.818 125.818 125.798 0.020 RESID 61 (K): HA 3.722 3.722 4.274 -0.552 RESID 61 (K): C 177.673 177.673 178.069 -0.396 RESID 61 (K): CA 59.632 59.632 59.311 0.321 RESID 61 (K): CB 31.518 31.518 32.487 -0.970 RESID 61 (K): H 8.904 8.904 8.616 0.288 RESID 62 (Q): N 118.918 118.918 119.832 -0.914 RESID 62 (Q): HA 4.105 4.105 4.170 -0.065 RESID 62 (Q): C 178.747 178.747 177.694 1.053 RESID 62 (Q): CA 58.301 58.301 58.552 -0.251 RESID 62 (Q): CB 27.448 27.448 27.865 -0.417 RESID 62 (Q): H 8.434 8.434 7.828 0.606 RESID 63 (L): N 120.071 120.071 120.462 -0.391 RESID 63 (L): HA 4.134 4.134 4.002 0.132 RESID 63 (L): C 178.552 178.552 178.951 -0.399 RESID 63 (L): CA 56.643 56.643 57.698 -1.055 RESID 63 (L): CB 40.894 40.894 41.649 -0.755 RESID 63 (L): H 7.671 7.671 8.134 -0.463 RESID 64 (L): N 117.705 117.705 119.926 -2.221 RESID 64 (L): HA 3.907 3.907 3.931 -0.024 RESID 64 (L): C 172.526 172.526 178.275 -5.749 RESID 64 (L): CA 57.778 57.778 58.656 -0.878 RESID 64 (L): CB 41.350 41.350 41.806 -0.456 RESID 64 (L): H 7.626 7.626 8.004 -0.378 RESID 65 (K): N 118.311 118.311 119.196 -0.885 RESID 65 (K): HA 3.794 3.794 3.943 -0.149 RESID 65 (K): C 178.479 178.479 178.875 -0.396 RESID 65 (K): CA 60.226 60.226 60.154 0.073 RESID 65 (K): CB 32.266 32.266 32.198 0.068 RESID 65 (K): H 8.038 8.038 7.745 0.293 RESID 66 (E): N 119.362 119.362 118.387 0.975 RESID 66 (E): HA 4.026 4.026 4.008 0.018 RESID 66 (E): C 178.893 178.893 179.041 -0.148 RESID 66 (E): CA 59.119 59.119 58.818 0.301 RESID 66 (E): CB 29.262 29.262 29.143 0.119 RESID 66 (E): H 7.803 7.803 7.914 -0.111 RESID 67 (M): N 118.398 118.398 120.790 -2.392 RESID 67 (M): HA 3.948 3.948 4.118 -0.170 RESID 67 (M): C 177.527 177.527 178.655 -1.128 RESID 67 (M): CA 59.963 59.963 58.359 1.604 RESID 67 (M): CB 33.443 33.443 32.528 0.915 RESID 67 (M): H 8.394 8.394 8.161 0.233 RESID 68 (L): N 118.269 118.269 117.753 0.516 RESID 68 (L): HA 3.779 3.779 3.822 -0.043 RESID 68 (L): C 178.869 178.869 179.295 -0.426 RESID 68 (L): CA 57.941 57.941 57.656 0.285 RESID 68 (L): CB 40.875 40.875 41.306 -0.431 RESID 68 (L): H 8.471 8.471 8.031 0.440 RESID 69 (E): N 118.681 118.681 119.503 -0.822 RESID 69 (E): HA 4.055 4.055 4.140 -0.085 RESID 69 (E): C 179.063 179.063 179.251 -0.188 RESID 69 (E): CA 59.424 59.424 59.364 0.060 RESID 69 (E): CB 29.140 29.140 29.783 -0.643 RESID 69 (E): H 7.627 7.627 8.026 -0.399 RESID 70 (L): N 119.503 119.503 120.104 -0.601 RESID 70 (L): HA 4.161 4.161 4.107 0.054 RESID 70 (L): C 179.699 179.699 179.199 0.500 RESID 70 (L): CA 57.774 57.774 57.543 0.231 RESID 70 (L): CB 41.944 41.944 42.141 -0.197 RESID 70 (L): H 7.717 7.717 7.924 -0.207 RESID 71 (I): N 116.791 116.791 118.448 -1.657 RESID 71 (I): HA 3.737 3.737 3.708 0.029 RESID 71 (I): C 178.357 178.357 177.565 0.792 RESID 71 (I): CA 64.242 64.242 64.312 -0.070 RESID 71 (I): CB 37.901 37.901 37.724 0.177 RESID 71 (I): H 8.598 8.598 8.219 0.379 RESID 72 (S): N 116.517 116.517 116.658 -0.141 RESID 72 (S): HA 4.365 4.365 4.308 0.057 RESID 72 (S): C 176.845 176.845 175.904 0.941 RESID 72 (S): CA 61.365 61.365 61.398 -0.033 RESID 72 (S): CB 62.780 62.780 63.223 -0.443 RESID 72 (S): H 8.023 8.023 8.031 -0.008 RESID 73 (K): N 120.731 120.731 120.124 0.607 RESID 73 (K): HA 4.291 4.291 4.138 0.153 RESID 73 (K): C 177.771 177.771 177.904 -0.133 RESID 73 (K): CA 57.476 57.476 57.976 -0.500 RESID 73 (K): CB 32.146 32.146 31.563 0.583 RESID 73 (K): H 7.723 7.723 7.538 0.185 RESID 74 (L): N 117.572 117.572 118.492 -0.920 RESID 74 (L): HA 4.227 4.227 4.095 0.132 RESID 74 (L): C 177.332 177.332 177.355 -0.023 RESID 74 (L): CA 55.199 55.199 54.880 0.319 RESID 74 (L): CB 41.486 41.486 42.049 -0.563 RESID 74 (L): H 7.609 7.609 7.273 0.336 RESID 75 (G): N 105.991 105.991 106.084 -0.093 RESID 75 (G): C 174.771 174.771 174.090 0.681 RESID 75 (G): CA 45.842 45.842 45.325 0.517 RESID 75 (G): H 7.925 7.925 7.648 0.277 RESID 76 (Y): N 118.452 118.452 118.602 -0.150 RESID 76 (Y): HA 4.778 4.778 4.625 0.153 RESID 76 (Y): C 175.234 175.234 175.485 -0.251 RESID 76 (Y): CA 55.504 55.504 55.760 -0.255 RESID 76 (Y): CB 37.962 37.962 39.694 -1.732 RESID 76 (Y): H 7.366 7.366 7.421 -0.055 RESID 77 (K): N 122.866 122.866 123.741 -0.875 RESID 77 (K): HA 4.548 4.548 4.458 0.090 RESID 77 (K): C 174.138 174.138 175.242 -1.104 RESID 77 (K): CA 55.070 55.070 55.315 -0.245 RESID 77 (K): CB 32.217 32.217 31.690 0.527 RESID 77 (K): H 8.290 8.290 8.701 -0.411 RESID 78 (V): N 124.071 124.071 126.820 -2.749 RESID 78 (V): HA 5.166 5.166 4.837 0.329 RESID 78 (V): C 174.162 174.162 174.661 -0.499 RESID 78 (V): CA 60.229 60.229 61.334 -1.105 RESID 78 (V): CB 34.355 34.355 33.233 1.121 RESID 78 (V): H 7.830 7.830 8.048 -0.218 RESID 79 (F): N 126.174 126.174 126.227 -0.053 RESID 79 (F): HA 4.567 4.567 4.585 -0.018 RESID 79 (F): C 173.357 173.357 174.348 -0.991 RESID 79 (F): CA 55.953 55.953 56.607 -0.654 RESID 79 (F): CB 40.184 40.184 39.719 0.465 RESID 79 (F): H 8.374 8.374 8.496 -0.122 RESID 80 (L): N 123.959 123.959 126.063 -2.104 RESID 80 (L): HA 5.546 5.546 5.358 0.188 RESID 80 (L): C 173.503 173.503 174.767 -1.264 RESID 80 (L): CA 53.998 53.998 52.953 1.045 RESID 80 (L): CB 45.667 45.667 45.470 0.197 RESID 80 (L): H 8.601 8.601 8.844 -0.243 RESID 81 (L): N 126.694 126.694 128.424 -1.730 RESID 81 (L): HA 5.269 5.269 5.331 -0.062 RESID 81 (L): C 173.649 173.649 174.526 -0.877 RESID 81 (L): CA 53.064 53.064 53.407 -0.343 RESID 81 (L): CB 45.777 45.777 44.908 0.869 RESID 81 (L): H 9.063 9.063 8.934 0.129 RESID 82 (L): N 124.888 124.888 128.332 -3.444 RESID 82 (L): HA 4.911 4.911 4.662 0.249 RESID 82 (L): C 174.479 174.479 174.997 -0.518 RESID 82 (L): CA 53.135 53.135 54.222 -1.087 RESID 82 (L): CB 44.222 44.222 42.786 1.436 RESID 82 (L): H 8.864 8.864 9.045 -0.181 RESID 83 (Q): N 122.153 122.153 124.616 -2.463 RESID 83 (Q): HA 5.260 5.260 5.505 -0.245 RESID 83 (Q): C 174.333 174.333 174.743 -0.410 RESID 83 (Q): CA 54.586 54.586 54.341 0.245 RESID 83 (Q): CB 29.870 29.870 32.124 -2.254 RESID 83 (Q): H 8.437 8.437 8.542 -0.105 RESID 84 (D): N 124.451 124.451 124.900 -0.449 RESID 84 (D): HA 4.502 4.502 4.992 -0.490 RESID 84 (D): C 174.308 174.308 175.359 -1.051 RESID 84 (D): CA 54.015 54.015 52.663 1.352 RESID 84 (D): CB 43.771 43.771 44.672 -0.901 RESID 84 (D): H 8.205 8.205 8.098 0.107 RESID 85 (Q): N 120.202 120.202 117.508 2.694 RESID 85 (Q): HA 4.334 4.334 4.263 0.071 RESID 85 (Q): C 175.431 175.431 175.641 -0.210 RESID 85 (Q): CA 56.595 56.595 56.799 -0.204 RESID 85 (Q): CB 29.334 29.334 29.601 -0.267 RESID 85 (Q): H 8.617 8.617 8.430 0.187 RESID 86 (D): N 120.508 120.508 119.887 0.621 RESID 86 (D): HA 4.685 4.685 4.720 -0.035 RESID 86 (D): C 175.747 175.747 176.604 -0.857 RESID 86 (D): CA 53.512 53.512 52.975 0.537 RESID 86 (D): CB 40.957 40.957 42.596 -1.639 RESID 86 (D): H 8.691 8.691 7.984 0.707 RESID 87 (E): N 123.604 123.604 124.452 -0.848 RESID 87 (E): HA 4.035 4.035 4.124 -0.089 RESID 87 (E): C 177.771 177.771 178.244 -0.473 RESID 87 (E): CA 58.522 58.522 59.395 -0.873 RESID 87 (E): CB 29.575 29.575 29.730 -0.154 RESID 87 (E): H 8.642 8.642 8.958 -0.316 RESID 88 (N): N 118.838 118.838 118.330 0.508 RESID 88 (N): HA 4.561 4.561 4.465 0.096 RESID 88 (N): C 177.089 177.089 177.533 -0.444 RESID 88 (N): CA 55.642 55.642 56.215 -0.573 RESID 88 (N): CB 38.166 38.166 38.370 -0.204 RESID 88 (N): H 8.527 8.527 8.168 0.359 RESID 89 (E): N 120.947 120.947 120.350 0.597 RESID 89 (E): HA 4.147 4.147 4.160 -0.013 RESID 89 (E): C 178.357 178.357 178.904 -0.547 RESID 89 (E): CA 58.251 58.251 58.641 -0.390 RESID 89 (E): CB 29.244 29.244 29.435 -0.191 RESID 89 (E): H 8.221 8.221 8.193 0.028 RESID 90 (L): N 119.582 119.582 123.181 -3.599 RESID 90 (L): HA 4.205 4.205 4.143 0.062 RESID 90 (L): C 177.917 177.917 178.862 -0.945 RESID 90 (L): CA 56.944 56.944 57.980 -1.036 RESID 90 (L): CB 42.456 42.456 41.769 0.687 RESID 90 (L): H 8.047 8.047 7.663 0.384 RESID 91 (E): N 119.029 119.029 118.782 0.247 RESID 91 (E): HA 4.073 4.073 4.021 0.052 RESID 91 (E): C 178.284 178.284 178.697 -0.413 RESID 91 (E): CA 59.129 59.129 59.319 -0.190 RESID 91 (E): CB 28.970 28.970 29.168 -0.198 RESID 91 (E): H 7.940 7.940 8.252 -0.312 RESID 92 (E): N 118.667 118.667 119.452 -0.785 RESID 92 (E): HA 4.032 4.032 4.056 -0.024 RESID 92 (E): C 178.103 178.103 179.278 -1.175 RESID 92 (E): CA 59.252 59.252 59.384 -0.132 RESID 92 (E): CB 28.932 28.932 29.587 -0.655 RESID 92 (E): H 8.088 8.088 7.887 0.201 RESID 93 (F): N 120.118 120.118 119.366 0.752 RESID 93 (F): HA 4.340 4.340 4.424 -0.084 RESID 93 (F): C 176.894 176.894 177.244 -0.350 RESID 93 (F): CA 60.445 60.445 59.547 0.898 RESID 93 (F): CB 38.987 38.987 39.510 -0.523 RESID 93 (F): H 8.103 8.103 8.131 -0.028 RESID 94 (K): N 118.941 118.941 120.342 -1.401 RESID 94 (K): HA 3.617 3.617 3.815 -0.198 RESID 94 (K): C 177.600 177.600 178.986 -1.386 RESID 94 (K): CA 60.076 60.076 59.278 0.798 RESID 94 (K): CB 32.465 32.465 32.161 0.304 RESID 94 (K): H 8.606 8.606 7.897 0.709 RESID 95 (R): N 117.194 117.194 117.663 -0.469 RESID 95 (R): HA 4.150 4.150 3.971 0.179 RESID 95 (R): C 179.404 179.404 178.651 0.753 RESID 95 (R): CA 59.103 59.103 59.610 -0.507 RESID 95 (R): CB 29.819 29.819 30.084 -0.265 RESID 95 (R): H 8.159 8.159 7.918 0.241 RESID 96 (K): N 119.582 119.582 119.315 0.267 RESID 96 (K): HA 4.065 4.065 4.056 0.009 RESID 96 (K): C 179.034 179.034 178.924 0.110 RESID 96 (K): CA 58.934 58.934 59.221 -0.287 RESID 96 (K): CB 32.069 32.069 32.109 -0.040 RESID 96 (K): H 7.786 7.786 7.552 0.234 RESID 97 (I): N 118.550 118.550 118.265 0.285 RESID 97 (I): HA 3.938 3.938 3.833 0.105 RESID 97 (I): C 178.284 178.284 177.759 0.525 RESID 97 (I): CA 62.569 62.569 63.849 -1.280 RESID 97 (I): CB 37.206 37.206 37.537 -0.331 RESID 97 (I): H 7.831 7.831 7.247 0.584 RESID 98 (E): N 121.984 121.984 120.811 1.173 RESID 98 (E): HA 4.336 4.336 4.211 0.125 RESID 98 (E): C 180.040 180.040 179.218 0.822 RESID 98 (E): CA 58.950 58.950 59.056 -0.105 RESID 98 (E): CB 29.435 29.435 29.563 -0.128 RESID 98 (E): H 8.670 8.670 8.176 0.494 RESID 99 (S): N 115.499 115.499 115.221 0.278 RESID 99 (S): HA 4.343 4.343 4.273 0.070 RESID 99 (S): C 174.820 174.820 175.878 -1.058 RESID 99 (S): CA 60.410 60.410 60.502 -0.092 RESID 99 (S): CB 62.680 62.680 63.126 -0.446 RESID 99 (S): H 8.099 8.099 7.678 0.421 RESID 100 (Q): N 119.301 119.301 118.336 0.965 RESID 100 (Q): HA 4.310 4.310 4.187 0.123 RESID 100 (Q): C 175.857 175.857 175.831 0.026 RESID 100 (Q): CA 55.926 55.926 56.009 -0.083 RESID 100 (Q): CB 29.212 29.212 28.864 0.348 RESID 100 (Q): H 7.623 7.623 7.466 0.157 RESID 101 (G): N 105.765 105.765 106.690 -0.925 RESID 101 (G): C 173.748 173.748 173.874 -0.126 RESID 101 (G): CA 45.203 45.203 44.802 0.401 RESID 101 (G): H 7.945 7.945 7.515 0.430 RESID 102 (Y): N 117.993 117.993 117.906 0.087 RESID 102 (Y): HA 4.672 4.672 4.516 0.156 RESID 102 (Y): C 174.747 174.747 175.276 -0.529 RESID 102 (Y): CA 56.254 56.254 56.370 -0.116 RESID 102 (Y): CB 39.048 39.048 40.779 -1.731 RESID 102 (Y): H 6.890 6.890 7.322 -0.432 RESID 103 (E): N 122.864 122.864 124.676 -1.812 RESID 103 (E): HA 4.507 4.507 4.394 0.113 RESID 103 (E): C 174.162 174.162 175.116 -0.954 RESID 103 (E): CA 56.384 56.384 55.988 0.396 RESID 103 (E): CB 30.371 30.371 28.870 1.501 RESID 103 (E): H 8.318 8.318 8.705 -0.387 RESID 104 (V): N 124.342 124.342 127.419 -3.077 RESID 104 (V): HA 5.228 5.228 4.719 0.509 RESID 104 (V): C 174.235 174.235 175.379 -1.144 RESID 104 (V): CA 59.280 59.280 61.271 -1.991 RESID 104 (V): CB 34.167 34.167 33.105 1.062 RESID 104 (V): H 8.651 8.651 7.852 0.799 RESID 105 (R): N 124.856 124.856 126.895 -2.039 RESID 105 (R): HA 4.915 4.915 4.853 0.062 RESID 105 (R): C 173.917 173.917 175.394 -1.477 RESID 105 (R): CA 52.465 52.465 53.185 -0.720 RESID 105 (R): CB 32.955 32.955 33.457 -0.502 RESID 105 (R): H 8.705 8.705 9.003 -0.298 RESID 106 (K): N 121.499 121.499 121.832 -0.333 RESID 106 (K): HA 5.578 5.578 5.278 0.300 RESID 106 (K): C 174.820 174.820 175.951 -1.131 RESID 106 (K): CA 53.868 53.868 55.567 -1.699 RESID 106 (K): CB 35.299 35.299 34.458 0.841 RESID 106 (K): H 8.807 8.807 8.480 0.327 RESID 107 (V): N 118.792 118.792 121.054 -2.262 RESID 107 (V): HA 4.615 4.615 4.721 -0.106 RESID 107 (V): C 173.332 173.332 174.088 -0.756 RESID 107 (V): CA 60.222 60.222 60.681 -0.459 RESID 107 (V): CB 35.234 35.234 34.949 0.285 RESID 107 (V): H 8.555 8.555 8.424 0.131 RESID 108 (T): N 114.072 114.072 118.066 -3.994 RESID 108 (T): HA 4.781 4.781 4.732 0.049 RESID 108 (T): C 174.625 174.625 174.535 0.090 RESID 108 (T): CA 62.221 62.221 61.711 0.510 RESID 108 (T): CB 69.975 69.975 70.651 -0.676 RESID 108 (T): H 8.604 8.604 8.613 -0.009 RESID 109 (D): N 122.574 122.574 124.641 -2.067 RESID 109 (D): HA 4.738 4.738 4.831 -0.093 RESID 109 (D): C 175.796 175.796 176.236 -0.440 RESID 109 (D): CA 53.849 53.849 54.809 -0.960 RESID 109 (D): CB 43.688 43.688 42.706 0.982 RESID 109 (D): H 8.036 8.036 7.776 0.260 RESID 110 (D): N 122.852 122.852 122.936 -0.084 RESID 110 (D): HA 4.095 4.095 4.216 -0.121 RESID 110 (D): C 177.527 177.527 177.773 -0.246 RESID 110 (D): CA 57.388 57.388 57.944 -0.556 RESID 110 (D): CB 40.301 40.301 41.160 -0.859 RESID 110 (D): H 8.696 8.696 8.832 -0.136 RESID 111 (E): N 119.144 119.144 118.347 0.797 RESID 111 (E): HA 3.988 3.988 4.045 -0.057 RESID 111 (E): C 179.942 179.942 178.669 1.273 RESID 111 (E): CA 59.357 59.357 58.988 0.369 RESID 111 (E): CB 28.496 28.496 28.896 -0.400 RESID 111 (E): H 8.213 8.213 8.650 -0.437 RESID 112 (E): N 121.400 121.400 120.328 1.072 RESID 112 (E): HA 3.997 3.997 4.038 -0.041 RESID 112 (E): C 178.430 178.430 178.226 0.204 RESID 112 (E): CA 58.749 58.749 58.788 -0.039 RESID 112 (E): CB 29.194 29.194 29.292 -0.098 RESID 112 (E): H 8.234 8.234 8.411 -0.177 RESID 113 (A): N 120.316 120.316 121.978 -1.662 RESID 113 (A): HA 3.800 3.800 4.020 -0.220 RESID 113 (A): C 178.430 178.430 179.853 -1.423 RESID 113 (A): CA 55.382 55.382 55.540 -0.158 RESID 113 (A): CB 18.602 18.602 17.915 0.687 RESID 113 (A): H 8.118 8.118 7.839 0.279 RESID 114 (L): N 116.901 116.901 117.723 -0.822 RESID 114 (L): HA 3.713 3.713 3.815 -0.102 RESID 114 (L): C 178.431 178.431 179.197 -0.766 RESID 114 (L): CA 57.675 57.675 57.415 0.260 RESID 114 (L): CB 40.936 40.936 41.347 -0.411 RESID 114 (L): H 7.743 7.743 7.616 0.127 RESID 115 (K): N 119.066 119.066 118.797 0.269 RESID 115 (K): HA 3.800 3.800 3.874 -0.074 RESID 115 (K): C 179.404 179.404 179.187 0.217 RESID 115 (K): CA 59.883 59.883 59.649 0.234 RESID 115 (K): CB 32.178 32.178 32.179 -0.001 RESID 115 (K): H 7.617 7.617 7.373 0.244 RESID 116 (I): N 120.613 120.613 118.826 1.787 RESID 116 (I): HA 3.460 3.460 3.654 -0.194 RESID 116 (I): C 177.016 177.016 178.035 -1.019 RESID 116 (I): CA 64.122 64.122 62.531 1.591 RESID 116 (I): CB 36.323 36.323 36.611 -0.288 RESID 116 (I): H 8.004 8.004 7.956 0.048 RESID 117 (V): N 120.234 120.234 119.993 0.241 RESID 117 (V): HA 3.260 3.260 3.528 -0.268 RESID 117 (V): C 177.746 177.746 177.873 -0.127 RESID 117 (V): CA 67.505 67.505 66.768 0.737 RESID 117 (V): CB 30.753 30.753 31.095 -0.342 RESID 117 (V): H 8.121 8.121 7.418 0.703 RESID 118 (R): N 118.415 118.415 119.378 -0.963 RESID 118 (R): HA 3.893 3.893 3.886 0.007 RESID 118 (R): C 178.966 178.966 178.843 0.123 RESID 118 (R): CA 60.169 60.169 59.898 0.271 RESID 118 (R): CB 29.702 29.702 29.784 -0.082 RESID 118 (R): H 8.026 8.026 7.737 0.289 RESID 119 (E): N 122.419 122.419 119.760 2.659 RESID 119 (E): HA 4.027 4.027 3.997 0.030 RESID 119 (E): C 179.429 179.429 178.799 0.630 RESID 119 (E): CA 59.530 59.530 59.160 0.370 RESID 119 (E): CB 28.961 28.961 29.449 -0.488 RESID 119 (E): H 7.918 7.918 7.445 0.473 RESID 120 (F): N 119.597 119.597 119.270 0.327 RESID 120 (F): HA 4.022 4.022 3.891 0.131 RESID 120 (F): C 177.698 177.698 177.913 -0.215 RESID 120 (F): CA 56.868 56.868 59.792 -2.925 RESID 120 (F): CB 36.753 36.753 38.161 -1.408 RESID 120 (F): H 8.826 8.826 7.638 1.188 RESID 121 (M): N 116.596 116.596 117.716 -1.120 RESID 121 (M): HA 3.931 3.931 3.935 -0.004 RESID 121 (M): C 179.577 179.577 178.812 0.765 RESID 121 (M): CA 59.785 59.785 58.984 0.801 RESID 121 (M): CB 33.643 33.643 32.150 1.494 RESID 121 (M): H 8.317 8.317 8.440 -0.123 RESID 122 (Q): N 120.565 120.565 119.306 1.259 RESID 122 (Q): HA 4.135 4.135 3.913 0.222 RESID 122 (Q): C 178.893 178.893 177.887 1.006 RESID 122 (Q): CA 58.745 58.745 59.074 -0.329 RESID 122 (Q): CB 28.020 28.020 28.703 -0.682 RESID 122 (Q): H 8.054 8.054 7.710 0.344 RESID 123 (K): N 121.605 121.605 118.697 2.908 RESID 123 (K): HA 4.025 4.025 4.100 -0.075 RESID 123 (K): C 179.307 179.307 179.373 -0.066 RESID 123 (K): CA 59.243 59.243 58.904 0.339 RESID 123 (K): CB 32.306 32.306 32.293 0.013 RESID 123 (K): H 8.400 8.400 7.712 0.688 RESID 124 (A): N 121.873 121.873 121.837 0.036 RESID 124 (A): HA 4.144 4.144 4.202 -0.058 RESID 124 (A): C 179.112 179.112 179.624 -0.512 RESID 124 (A): CA 54.652 54.652 54.883 -0.231 RESID 124 (A): CB 18.934 18.934 18.316 0.618 RESID 124 (A): H 8.601 8.601 7.946 0.655 RESID 125 (G): N 104.755 104.755 104.303 0.452 RESID 125 (G): C 175.553 175.553 175.582 -0.029 RESID 125 (G): CA 46.291 46.291 46.849 -0.558 RESID 125 (G): H 7.949 7.949 7.972 -0.023 RESID 126 (S): N 116.080 116.080 116.000 0.080 RESID 126 (S): HA 4.447 4.447 4.363 0.084 RESID 126 (S): C 175.504 175.504 176.481 -0.977 RESID 126 (S): CA 59.965 59.965 61.273 -1.308 RESID 126 (S): CB 63.460 63.460 63.234 0.226 RESID 126 (S): H 7.861 7.861 7.628 0.233 RESID 127 (L): N 122.372 122.372 122.270 0.102 RESID 127 (L): HA 4.282 4.282 4.354 -0.072 RESID 127 (L): C 177.990 177.990 179.128 -1.138 RESID 127 (L): CA 56.217 56.217 56.763 -0.546 RESID 127 (L): CB 42.073 42.073 41.558 0.515 RESID 127 (L): H 7.882 7.882 7.597 0.285 RESID 128 (E): N 119.775 119.775 117.494 2.281 RESID 128 (E): HA 3.908 3.908 3.688 0.220 RESID 128 (E): CA 57.611 57.611 58.626 -1.014 RESID 128 (E): CB 29.830 29.830 29.547 0.283 RESID 128 (E): H 8.084 8.084 7.761 0.323 RESID 131 (H): N 125.272 125.272 121.179 4.093 RESID 131 (H): H 8.059 8.059 8.479 -0.420 N HA C CA CB H RESID 4 (L): -0.841 0.066 -1.722 0.352 1.747 0.838 RESID 5 (I): -1.918 0.384 -1.735 1.136 3.318 0.298 RESID 6 (L): -0.900 0.297 -0.536 -0.530 1.394 0.884 RESID 7 (I): -4.851 0.555 -0.101 -2.276 -0.921 -0.031 RESID 8 (N): -1.167 0.123 2.744 -1.020 1.464 -0.390 RESID 9 (T): -1.698 -0.012 -3.903 1.443 -2.611 0.190 RESID 10 (N): -3.028 0.176 -0.191 -1.988 0.394 -0.417 RESID 11 (N): 0.774 -0.126 -0.703 -0.334 -0.510 0.754 RESID 12 (D): 1.136 0.015 0.110 -0.741 0.500 -0.414 RESID 13 (E): -0.767 -0.036 0.179 -0.173 -0.660 -0.412 RESID 14 (L): 2.881 -0.180 -0.830 0.579 -0.857 0.117 RESID 15 (I): -1.033 -0.301 -0.487 0.716 -0.095 0.387 RESID 16 (K): -1.153 -0.141 0.461 0.796 0.214 -0.144 RESID 17 (K): -0.973 -0.074 0.423 0.345 0.616 -0.022 RESID 18 (I): 0.822 -0.273 -0.856 0.558 -0.113 1.053 RESID 19 (K): -0.672 -0.230 -1.158 0.912 0.174 0.539 RESID 20 (K): -2.722 -0.022 -0.601 -0.053 0.190 -0.075 RESID 21 (E): 0.090 -0.065 0.288 -0.248 0.080 -0.160 RESID 22 (V): -3.339 -0.216 ----- -0.625 -2.604 0.378 RESID 24 (N): ----- 0.118 ----- 3.393 -0.173 ----- RESID 25 (Q): ----- 0.106 -1.090 ----- 0.421 ----- RESID 26 (G): -1.387 ----- -0.205 0.171 ----- 0.381 RESID 27 (Y): -0.493 0.040 -0.722 0.350 0.529 -0.483 RESID 28 (Q): -4.219 0.153 -0.924 -0.881 2.449 -0.167 RESID 29 (V): -2.318 1.096 0.050 -1.633 0.716 0.367 RESID 30 (R): -2.048 0.062 -1.232 0.579 1.857 0.257 RESID 31 (D): -0.516 0.243 0.168 0.599 0.179 -0.231 RESID 32 (V): -0.477 -0.111 -0.694 0.538 -0.166 -0.023 RESID 33 (N): -0.448 0.113 0.349 0.017 -0.050 0.852 RESID 34 (D): -4.201 -0.134 -0.325 0.745 -1.035 0.049 RESID 35 (S): -5.319 -0.070 -0.230 0.076 -0.562 0.154 RESID 36 (D): 3.067 0.133 1.053 0.077 -0.736 -0.002 RESID 37 (E): 3.081 0.022 -0.234 0.231 0.497 0.782 RESID 38 (L): -2.354 -0.118 -0.963 0.836 -1.010 0.332 RESID 39 (K): 0.495 -0.163 0.279 0.415 -0.083 0.106 RESID 40 (K): 0.052 -0.059 0.561 0.839 0.597 -0.315 RESID 41 (E): 0.113 0.073 0.489 -0.415 -0.914 1.019 RESID 42 (M): 0.222 0.234 0.742 -0.006 -0.048 0.550 RESID 43 (K): 0.868 0.108 -0.908 -0.445 -0.183 -0.029 RESID 44 (K): -0.298 -0.055 0.174 0.665 -0.128 -0.015 RESID 45 (L): -1.192 0.117 -0.620 -0.620 -0.050 -0.076 RESID 46 (A): -1.982 -0.021 -0.116 -0.670 -0.338 0.148 RESID 47 (E): -0.048 0.008 -0.224 0.181 0.073 -0.391 RESID 48 (E): 0.215 -0.026 -1.810 0.368 -0.403 0.118 RESID 49 (K): -0.536 -0.118 1.392 0.325 -0.665 0.149 RESID 50 (N): 1.044 0.163 1.222 1.196 0.412 0.904 RESID 51 (F): -0.253 0.194 ----- 2.037 2.058 0.524 RESID 52 (E): ----- -0.076 -3.396 1.459 1.482 ----- RESID 53 (K): -3.542 0.672 -1.118 -1.171 0.873 -0.519 RESID 54 (I): 0.327 0.485 -1.425 0.574 3.316 0.813 RESID 55 (L): 0.174 0.495 -0.362 0.165 0.044 0.635 RESID 56 (I): -1.085 0.067 -1.585 0.502 2.240 0.724 RESID 57 (I): -1.738 -0.089 -0.808 -1.437 -0.728 -0.225 RESID 58 (S): -1.163 -0.289 0.023 0.203 1.203 0.356 RESID 59 (N): -2.441 -0.362 -0.004 -2.059 -1.000 0.500 RESID 60 (D): 0.625 0.042 -0.300 0.221 -0.212 0.346 RESID 61 (K): 0.020 -0.552 -0.396 0.321 -0.970 0.288 RESID 62 (Q): -0.914 -0.065 1.053 -0.251 -0.417 0.606 RESID 63 (L): -0.391 0.132 -0.399 -1.055 -0.755 -0.463 RESID 64 (L): -2.221 -0.024 -5.749 -0.878 -0.456 -0.378 RESID 65 (K): -0.885 -0.149 -0.396 0.073 0.068 0.293 RESID 66 (E): 0.975 0.018 -0.148 0.301 0.119 -0.111 RESID 67 (M): -2.392 -0.170 -1.128 1.604 0.915 0.233 RESID 68 (L): 0.516 -0.043 -0.426 0.285 -0.431 0.440 RESID 69 (E): -0.822 -0.085 -0.188 0.060 -0.643 -0.399 RESID 70 (L): -0.601 0.054 0.500 0.231 -0.197 -0.207 RESID 71 (I): -1.657 0.029 0.792 -0.070 0.177 0.379 RESID 72 (S): -0.141 0.057 0.941 -0.033 -0.443 -0.008 RESID 73 (K): 0.607 0.153 -0.133 -0.500 0.583 0.185 RESID 74 (L): -0.920 0.132 -0.023 0.319 -0.563 0.336 RESID 75 (G): -0.093 ----- 0.681 0.517 ----- 0.277 RESID 76 (Y): -0.150 0.153 -0.251 -0.255 -1.732 -0.055 RESID 77 (K): -0.875 0.090 -1.104 -0.245 0.527 -0.411 RESID 78 (V): -2.749 0.329 -0.499 -1.105 1.121 -0.218 RESID 79 (F): -0.053 -0.018 -0.991 -0.654 0.465 -0.122 RESID 80 (L): -2.104 0.188 -1.264 1.045 0.197 -0.243 RESID 81 (L): -1.730 -0.062 -0.877 -0.343 0.869 0.129 RESID 82 (L): -3.444 0.249 -0.518 -1.087 1.436 -0.181 RESID 83 (Q): -2.463 -0.245 -0.410 0.245 -2.254 -0.105 RESID 84 (D): -0.449 -0.490 -1.051 1.352 -0.901 0.107 RESID 85 (Q): 2.694 0.071 -0.210 -0.204 -0.267 0.187 RESID 86 (D): 0.621 -0.035 -0.857 0.537 -1.639 0.707 RESID 87 (E): -0.848 -0.089 -0.473 -0.873 -0.154 -0.316 RESID 88 (N): 0.508 0.096 -0.444 -0.573 -0.204 0.359 RESID 89 (E): 0.597 -0.013 -0.547 -0.390 -0.191 0.028 RESID 90 (L): -3.599 0.062 -0.945 -1.036 0.687 0.384 RESID 91 (E): 0.247 0.052 -0.413 -0.190 -0.198 -0.312 RESID 92 (E): -0.785 -0.024 -1.175 -0.132 -0.655 0.201 RESID 93 (F): 0.752 -0.084 -0.350 0.898 -0.523 -0.028 RESID 94 (K): -1.401 -0.198 -1.386 0.798 0.304 0.709 RESID 95 (R): -0.469 0.179 0.753 -0.507 -0.265 0.241 RESID 96 (K): 0.267 0.009 0.110 -0.287 -0.040 0.234 RESID 97 (I): 0.285 0.105 0.525 -1.280 -0.331 0.584 RESID 98 (E): 1.173 0.125 0.822 -0.105 -0.128 0.494 RESID 99 (S): 0.278 0.070 -1.058 -0.092 -0.446 0.421 RESID 100 (Q): 0.965 0.123 0.026 -0.083 0.348 0.157 RESID 101 (G): -0.925 ----- -0.126 0.401 ----- 0.430 RESID 102 (Y): 0.087 0.156 -0.529 -0.116 -1.731 -0.432 RESID 103 (E): -1.812 0.113 -0.954 0.396 1.501 -0.387 RESID 104 (V): -3.077 0.509 -1.144 -1.991 1.062 0.799 RESID 105 (R): -2.039 0.062 -1.477 -0.720 -0.502 -0.298 RESID 106 (K): -0.333 0.300 -1.131 -1.699 0.841 0.327 RESID 107 (V): -2.262 -0.106 -0.756 -0.459 0.285 0.131 RESID 108 (T): -3.994 0.049 0.090 0.510 -0.676 -0.009 RESID 109 (D): -2.067 -0.093 -0.440 -0.960 0.982 0.260 RESID 110 (D): -0.084 -0.121 -0.246 -0.556 -0.859 -0.136 RESID 111 (E): 0.797 -0.057 1.273 0.369 -0.400 -0.437 RESID 112 (E): 1.072 -0.041 0.204 -0.039 -0.098 -0.177 RESID 113 (A): -1.662 -0.220 -1.423 -0.158 0.687 0.279 RESID 114 (L): -0.822 -0.102 -0.766 0.260 -0.411 0.127 RESID 115 (K): 0.269 -0.074 0.217 0.234 -0.001 0.244 RESID 116 (I): 1.787 -0.194 -1.019 1.591 -0.288 0.048 RESID 117 (V): 0.241 -0.268 -0.127 0.737 -0.342 0.703 RESID 118 (R): -0.963 0.007 0.123 0.271 -0.082 0.289 RESID 119 (E): 2.659 0.030 0.630 0.370 -0.488 0.473 RESID 120 (F): 0.327 0.131 -0.215 -2.925 -1.408 1.188 RESID 121 (M): -1.120 -0.004 0.765 0.801 1.494 -0.123 RESID 122 (Q): 1.259 0.222 1.006 -0.329 -0.682 0.344 RESID 123 (K): 2.908 -0.075 -0.066 0.339 0.013 0.688 RESID 124 (A): 0.036 -0.058 -0.512 -0.231 0.618 0.655 RESID 125 (G): 0.452 ----- -0.029 -0.558 ----- -0.023 RESID 126 (S): 0.080 0.084 -0.977 -1.308 0.226 0.233 RESID 127 (L): 0.102 -0.072 -1.138 -0.546 0.515 0.285 RESID 128 (E): 2.281 0.220 ----- -1.014 0.283 0.323 RESID 131 (H): 4.093 ----- ----- ----- ----- -0.420 DATA CS_STAT_INFO N RMS: 1.772 ppm Count: 122 Average Difference: 0.586 +/- 1.679 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 129 Average Difference: -0.051 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 1.075 ppm Count: 121 Average Difference: 0.406 +/- 1.000 ppm DATA CS_STAT_INFO CA RMS: 0.892 ppm Count: 124 Average Difference: 0.046 +/- 0.895 ppm DATA CS_STAT_INFO CB RMS: 0.995 ppm Count: 121 Average Difference: -0.064 +/- 0.997 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 123 Average Difference: -0.168 +/- 0.389 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (I): HA 4.826 4.826 4.322 0.504 RESID 3 (I): C 173.405 173.405 175.052 -1.647 RESID 3 (I): CA 59.556 59.556 59.687 -0.131 RESID 3 (I): CB 40.508 40.508 41.044 -0.536 RESID 3 (I): H 8.444 8.444 8.318 0.126 RESID 4 (L): N 127.785 127.785 126.624 1.161 RESID 4 (L): HA 5.459 5.459 5.247 0.212 RESID 4 (L): C 174.832 174.832 176.493 -1.661 RESID 4 (L): CA 53.341 53.341 53.331 0.010 RESID 4 (L): CB 45.313 45.313 42.720 2.593 RESID 4 (L): H 9.081 9.081 7.955 1.126 RESID 5 (I): N 123.010 123.010 124.614 -1.604 RESID 5 (I): HA 4.833 4.833 4.459 0.374 RESID 5 (I): C 173.357 173.357 175.130 -1.773 RESID 5 (I): CA 60.544 60.544 59.451 1.093 RESID 5 (I): CB 39.532 39.532 36.475 3.057 RESID 5 (I): H 8.765 8.765 8.269 0.496 RESID 6 (L): N 129.320 129.320 130.677 -1.357 RESID 6 (L): HA 5.346 5.346 5.189 0.157 RESID 6 (L): C 174.795 174.795 175.021 -0.226 RESID 6 (L): CA 53.000 53.000 53.258 -0.258 RESID 6 (L): CB 44.528 44.528 43.384 1.144 RESID 6 (L): H 9.235 9.235 8.133 1.102 RESID 7 (I): N 120.746 120.746 126.297 -5.551 RESID 7 (I): HA 5.181 5.181 4.792 0.389 RESID 7 (I): C 173.819 173.819 174.112 -0.293 RESID 7 (I): CA 58.215 58.215 60.229 -2.014 RESID 7 (I): CB 40.154 40.154 40.643 -0.489 RESID 7 (I): H 8.931 8.931 8.743 0.188 RESID 8 (N): N 125.539 125.539 126.487 -0.948 RESID 8 (N): HA 5.902 5.902 5.934 -0.032 RESID 8 (N): C 176.478 176.478 173.992 2.486 RESID 8 (N): CA 51.104 51.104 52.102 -0.999 RESID 8 (N): CB 42.582 42.582 42.050 0.532 RESID 8 (N): H 8.634 8.634 8.836 -0.202 RESID 9 (T): N 118.493 118.493 120.276 -1.783 RESID 9 (T): HA 4.739 4.739 5.114 -0.375 RESID 9 (T): C 170.114 170.114 174.431 -4.317 RESID 9 (T): CA 60.689 60.689 59.392 1.297 RESID 9 (T): CB 67.766 67.766 71.345 -3.579 RESID 9 (T): H 8.044 8.044 8.113 -0.069 RESID 10 (N): N 123.266 123.266 123.443 -0.177 RESID 10 (N): HA 4.967 4.967 4.649 0.318 RESID 10 (N): C 174.601 174.601 174.845 -0.244 RESID 10 (N): CA 51.844 51.844 53.913 -2.069 RESID 10 (N): CB 39.316 39.316 39.268 0.048 RESID 10 (N): H 8.440 8.440 8.318 0.122 RESID 11 (N): N 120.920 120.920 119.445 1.475 RESID 11 (N): HA 4.693 4.693 4.893 -0.200 RESID 11 (N): C 174.333 174.333 175.647 -1.314 RESID 11 (N): CA 52.436 52.436 52.276 0.160 RESID 11 (N): CB 38.349 38.349 39.187 -0.838 RESID 11 (N): H 8.366 8.366 7.721 0.645 RESID 12 (D): N 126.315 126.315 125.173 1.142 RESID 12 (D): HA 4.273 4.273 4.328 -0.055 RESID 12 (D): C 178.089 178.089 177.735 0.354 RESID 12 (D): CA 57.608 57.608 57.946 -0.338 RESID 12 (D): CB 41.161 41.161 40.823 0.338 RESID 12 (D): H 8.586 8.586 8.945 -0.359 RESID 13 (E): N 119.325 119.325 120.069 -0.744 RESID 13 (E): HA 4.026 4.026 4.114 -0.088 RESID 13 (E): C 178.893 178.893 178.544 0.349 RESID 13 (E): CA 59.006 59.006 58.522 0.484 RESID 13 (E): CB 28.709 28.709 29.282 -0.573 RESID 13 (E): H 8.289 8.289 8.709 -0.420 RESID 14 (L): N 121.683 121.683 119.164 2.519 RESID 14 (L): HA 3.985 3.985 4.122 -0.137 RESID 14 (L): C 178.309 178.309 178.798 -0.489 RESID 14 (L): CA 57.261 57.261 56.956 0.305 RESID 14 (L): CB 40.105 40.105 40.913 -0.808 RESID 14 (L): H 7.577 7.577 7.455 0.122 RESID 15 (I): N 119.483 119.483 119.785 -0.302 RESID 15 (I): HA 3.219 3.219 3.526 -0.307 RESID 15 (I): C 177.138 177.138 177.583 -0.445 RESID 15 (I): CA 66.590 66.590 65.586 1.004 RESID 15 (I): CB 37.424 37.424 37.482 -0.058 RESID 15 (I): H 8.238 8.238 7.781 0.457 RESID 16 (K): N 117.596 117.596 118.595 -0.999 RESID 16 (K): HA 3.843 3.843 3.980 -0.137 RESID 16 (K): C 179.577 179.577 179.166 0.411 RESID 16 (K): CA 60.169 60.169 59.230 0.939 RESID 16 (K): CB 32.164 32.164 31.886 0.278 RESID 16 (K): H 7.604 7.604 7.635 -0.031 RESID 17 (K): N 118.832 118.832 119.744 -0.912 RESID 17 (K): HA 3.992 3.992 4.117 -0.125 RESID 17 (K): C 179.380 179.380 178.979 0.401 RESID 17 (K): CA 59.840 59.840 59.203 0.637 RESID 17 (K): CB 33.065 33.065 32.613 0.452 RESID 17 (K): H 7.583 7.583 7.557 0.026 RESID 18 (I): N 120.961 120.961 120.866 0.095 RESID 18 (I): HA 3.372 3.372 3.622 -0.250 RESID 18 (I): C 176.967 176.967 177.724 -0.757 RESID 18 (I): CA 65.474 65.474 64.950 0.524 RESID 18 (I): CB 37.556 37.556 37.540 0.016 RESID 18 (I): H 8.785 8.785 8.223 0.562 RESID 19 (K): N 118.324 118.324 119.640 -1.316 RESID 19 (K): HA 3.680 3.680 3.936 -0.256 RESID 19 (K): C 177.746 177.746 179.350 -1.604 RESID 19 (K): CA 60.853 60.853 59.469 1.383 RESID 19 (K): CB 32.326 32.326 31.782 0.544 RESID 19 (K): H 8.532 8.532 8.321 0.211 RESID 20 (K): N 116.284 116.284 118.553 -2.269 RESID 20 (K): HA 4.087 4.087 4.238 -0.151 RESID 20 (K): C 178.406 178.406 179.111 -0.705 RESID 20 (K): CA 58.539 58.539 58.126 0.413 RESID 20 (K): CB 31.981 31.981 32.299 -0.318 RESID 20 (K): H 7.303 7.303 7.557 -0.254 RESID 21 (E): N 118.488 118.488 119.200 -0.712 RESID 21 (E): HA 3.963 3.963 4.023 -0.060 RESID 21 (E): C 179.088 179.088 178.895 0.193 RESID 21 (E): CA 58.894 58.894 59.243 -0.349 RESID 21 (E): CB 29.434 29.434 29.386 0.048 RESID 21 (E): H 7.665 7.665 7.760 -0.095 RESID 22 (V): N 109.032 109.032 112.974 -3.942 RESID 22 (V): HA 4.132 4.132 4.322 -0.190 RESID 22 (V): CA 62.799 62.799 63.240 -0.441 RESID 22 (V): CB 29.829 29.829 32.652 -2.823 RESID 22 (V): H 8.037 8.037 7.777 0.260 RESID 24 (N): HA 4.717 4.717 4.598 0.119 RESID 24 (N): CA 58.808 58.808 55.289 3.519 RESID 24 (N): CB 38.171 38.171 38.492 -0.321 RESID 25 (Q): HA 4.646 4.646 4.508 0.138 RESID 25 (Q): C 175.692 175.692 176.492 -0.800 RESID 25 (Q): CB 29.018 29.018 28.560 0.458 RESID 26 (G): N 106.368 106.368 107.164 -0.796 RESID 26 (G): C 174.382 174.382 174.334 0.048 RESID 26 (G): CA 45.957 45.957 45.666 0.291 RESID 26 (G): H 8.020 8.020 7.774 0.246 RESID 27 (Y): N 119.082 119.082 120.657 -1.575 RESID 27 (Y): HA 4.433 4.433 4.863 -0.430 RESID 27 (Y): C 174.528 174.528 175.602 -1.074 RESID 27 (Y): CA 58.054 58.054 57.012 1.042 RESID 27 (Y): CB 39.005 39.005 38.314 0.691 RESID 27 (Y): H 7.845 7.845 7.895 -0.050 RESID 28 (Q): N 120.362 120.362 124.648 -4.286 RESID 28 (Q): HA 4.499 4.499 4.277 0.222 RESID 28 (Q): C 174.625 174.625 175.645 -1.020 RESID 28 (Q): CA 54.380 54.380 55.664 -1.284 RESID 28 (Q): CB 30.455 30.455 28.369 2.086 RESID 28 (Q): H 8.338 8.338 8.362 -0.024 RESID 29 (V): N 123.482 123.482 126.040 -2.558 RESID 29 (V): HA 5.043 5.043 4.212 0.831 RESID 29 (V): C 175.820 175.820 175.933 -0.113 RESID 29 (V): CA 61.488 61.488 62.836 -1.348 RESID 29 (V): CB 32.473 32.473 31.902 0.571 RESID 29 (V): H 8.776 8.776 8.412 0.364 RESID 30 (R): N 127.787 127.787 127.602 0.185 RESID 30 (R): HA 4.740 4.740 4.769 -0.029 RESID 30 (R): C 173.332 173.332 174.203 -0.871 RESID 30 (R): CA 53.788 53.788 53.365 0.423 RESID 30 (R): CB 32.391 32.391 33.669 -1.278 RESID 30 (R): H 9.135 9.135 9.068 0.067 RESID 31 (D): N 121.895 121.895 119.741 2.154 RESID 31 (D): HA 5.210 5.210 5.534 -0.324 RESID 31 (D): C 175.282 175.282 174.420 0.862 RESID 31 (D): CA 53.370 53.370 52.775 0.595 RESID 31 (D): CB 42.722 42.722 44.058 -1.336 RESID 31 (D): H 8.377 8.377 8.323 0.054 RESID 32 (V): N 120.426 120.426 120.251 0.175 RESID 32 (V): HA 4.248 4.248 4.348 -0.100 RESID 32 (V): C 174.114 174.114 174.598 -0.484 RESID 32 (V): CA 61.557 61.557 61.518 0.039 RESID 32 (V): CB 33.884 33.884 34.262 -0.378 RESID 32 (V): H 8.441 8.441 8.696 -0.255 RESID 33 (N): N 122.700 122.700 123.437 -0.737 RESID 33 (N): HA 4.977 4.977 4.917 0.060 RESID 33 (N): C 174.235 174.235 173.746 0.489 RESID 33 (N): CA 53.396 53.396 53.132 0.264 RESID 33 (N): CB 40.869 40.869 40.453 0.416 RESID 33 (N): H 9.550 9.550 8.906 0.644 RESID 34 (D): N 114.885 114.885 119.380 -4.495 RESID 34 (D): HA 4.703 4.703 4.807 -0.104 RESID 34 (D): C 175.626 175.626 176.390 -0.764 RESID 34 (D): CA 53.483 53.483 52.864 0.619 RESID 34 (D): CB 42.396 42.396 42.662 -0.266 RESID 34 (D): H 7.616 7.616 7.969 -0.353 RESID 35 (S): N 114.381 114.381 119.468 -5.087 RESID 35 (S): HA 4.046 4.046 4.186 -0.140 RESID 35 (S): C 175.991 175.991 176.293 -0.302 RESID 35 (S): CA 61.446 61.446 61.499 -0.053 RESID 35 (S): CB 62.764 62.764 63.462 -0.698 RESID 35 (S): H 8.869 8.869 8.632 0.237 RESID 36 (D): N 124.695 124.695 121.559 3.136 RESID 36 (D): HA 4.519 4.519 4.456 0.063 RESID 36 (D): C 179.136 179.136 178.423 0.713 RESID 36 (D): CA 57.668 57.668 57.199 0.469 RESID 36 (D): CB 40.284 40.284 40.879 -0.595 RESID 36 (D): H 8.388 8.388 8.680 -0.292 RESID 37 (E): N 122.449 122.449 119.799 2.650 RESID 37 (E): HA 4.059 4.059 4.043 0.016 RESID 37 (E): C 178.698 178.698 178.790 -0.092 RESID 37 (E): CA 59.209 59.209 58.898 0.311 RESID 37 (E): CB 29.721 29.721 29.520 0.201 RESID 37 (E): H 9.009 9.009 7.921 1.088 RESID 38 (L): N 119.580 119.580 121.765 -2.185 RESID 38 (L): HA 3.911 3.911 3.988 -0.077 RESID 38 (L): C 177.649 177.649 178.721 -1.072 RESID 38 (L): CA 59.133 59.133 58.324 0.809 RESID 38 (L): CB 41.069 41.069 41.955 -0.886 RESID 38 (L): H 8.203 8.203 7.835 0.368 RESID 39 (K): N 118.404 118.404 118.399 0.005 RESID 39 (K): HA 3.841 3.841 3.993 -0.152 RESID 39 (K): C 179.577 179.577 178.871 0.706 RESID 39 (K): CA 59.866 59.866 60.004 -0.138 RESID 39 (K): CB 32.048 32.048 32.148 -0.100 RESID 39 (K): H 7.829 7.829 7.887 -0.058 RESID 40 (K): N 119.271 119.271 117.875 1.396 RESID 40 (K): HA 4.022 4.022 4.082 -0.060 RESID 40 (K): C 179.577 179.577 178.780 0.797 RESID 40 (K): CA 59.590 59.590 59.356 0.234 RESID 40 (K): CB 32.400 32.400 31.893 0.507 RESID 40 (K): H 7.779 7.779 7.541 0.238 RESID 41 (E): N 119.647 119.647 120.602 -0.955 RESID 41 (E): HA 4.263 4.263 4.065 0.198 RESID 41 (E): C 179.504 179.504 178.924 0.580 RESID 41 (E): CA 58.074 58.074 59.040 -0.966 RESID 41 (E): CB 28.246 28.246 29.303 -1.057 RESID 41 (E): H 8.721 8.721 8.144 0.577 RESID 42 (M): N 118.114 118.114 117.288 0.826 RESID 42 (M): HA 4.383 4.383 4.273 0.110 RESID 42 (M): C 179.185 179.185 178.816 0.369 RESID 42 (M): CA 57.054 57.054 56.606 0.448 RESID 42 (M): CB 31.254 31.254 31.344 -0.090 RESID 42 (M): H 8.779 8.779 7.772 1.007 RESID 43 (K): N 120.740 120.740 120.097 0.643 RESID 43 (K): HA 4.088 4.088 3.966 0.122 RESID 43 (K): C 178.187 178.187 178.911 -0.724 RESID 43 (K): CA 59.390 59.390 59.736 -0.346 RESID 43 (K): CB 31.962 31.962 32.050 -0.088 RESID 43 (K): H 7.499 7.499 7.723 -0.224 RESID 44 (K): N 118.269 118.269 118.836 -0.567 RESID 44 (K): HA 4.061 4.061 4.180 -0.119 RESID 44 (K): C 179.601 179.601 179.295 0.306 RESID 44 (K): CA 59.500 59.500 57.998 1.502 RESID 44 (K): CB 32.070 32.070 32.051 0.019 RESID 44 (K): H 7.445 7.445 7.611 -0.166 RESID 45 (L): N 117.785 117.785 118.304 -0.519 RESID 45 (L): HA 4.148 4.148 4.010 0.138 RESID 45 (L): C 178.357 178.357 178.399 -0.042 RESID 45 (L): CA 57.187 57.187 57.900 -0.713 RESID 45 (L): CB 41.773 41.773 41.483 0.290 RESID 45 (L): H 8.161 8.161 8.491 -0.330 RESID 46 (A): N 118.538 118.538 119.903 -1.365 RESID 46 (A): HA 4.252 4.252 4.393 -0.141 RESID 46 (A): C 178.893 178.893 178.751 0.142 RESID 46 (A): CA 53.672 53.672 53.239 0.433 RESID 46 (A): CB 18.882 18.882 19.087 -0.205 RESID 46 (A): H 7.637 7.637 7.336 0.301 RESID 47 (E): N 115.492 115.492 117.774 -2.282 RESID 47 (E): HA 4.250 4.250 4.141 0.109 RESID 47 (E): C 176.478 176.478 177.080 -0.602 RESID 47 (E): CA 56.931 56.931 57.719 -0.788 RESID 47 (E): CB 30.417 30.417 30.160 0.257 RESID 47 (E): H 7.713 7.713 8.054 -0.341 RESID 48 (E): N 120.573 120.573 119.081 1.492 RESID 48 (E): HA 4.373 4.373 4.394 -0.021 RESID 48 (E): C 173.624 173.624 176.305 -2.681 RESID 48 (E): CA 56.021 56.021 55.446 0.575 RESID 48 (E): CB 29.910 29.910 30.670 -0.760 RESID 48 (E): H 7.748 7.748 7.748 -0.000 RESID 49 (K): N 124.420 124.420 124.014 0.406 RESID 49 (K): HA 4.318 4.318 4.518 -0.200 RESID 49 (K): C 176.843 176.843 175.985 0.858 RESID 49 (K): CA 56.517 56.517 55.054 1.463 RESID 49 (K): CB 32.462 32.462 33.257 -0.795 RESID 49 (K): H 8.607 8.607 8.457 0.150 RESID 50 (N): N 117.993 117.993 119.821 -1.828 RESID 50 (N): HA 4.624 4.624 4.212 0.412 RESID 50 (N): C 176.454 176.454 175.716 0.738 RESID 50 (N): CA 53.555 53.555 53.997 -0.442 RESID 50 (N): CB 39.036 39.036 39.060 -0.024 RESID 50 (N): H 8.723 8.723 7.920 0.803 RESID 51 (F): N 120.700 120.700 116.918 3.782 RESID 51 (F): HA 4.758 4.758 4.701 0.057 RESID 51 (F): CA 57.935 57.935 57.538 0.397 RESID 51 (F): CB 38.975 38.975 38.543 0.432 RESID 51 (F): H 8.341 8.341 8.539 -0.198 RESID 52 (E): HA 4.258 4.258 4.225 0.033 RESID 52 (E): C 173.600 173.600 175.895 -2.295 RESID 52 (E): CA 56.254 56.254 55.901 0.353 RESID 52 (E): CB 33.459 33.459 29.130 4.329 RESID 53 (K): N 119.964 119.964 122.863 -2.899 RESID 53 (K): HA 4.689 4.689 4.088 0.601 RESID 53 (K): C 174.430 174.430 175.037 -0.607 RESID 53 (K): CA 55.356 55.356 55.285 0.071 RESID 53 (K): CB 31.445 31.445 32.346 -0.901 RESID 53 (K): H 7.962 7.962 7.962 -0.000 RESID 54 (I): N 124.730 124.730 122.319 2.411 RESID 54 (I): HA 4.846 4.846 4.643 0.203 RESID 54 (I): C 173.089 173.089 174.831 -1.742 RESID 54 (I): CA 59.264 59.264 58.366 0.898 RESID 54 (I): CB 41.953 41.953 39.836 2.117 RESID 54 (I): H 8.804 8.804 7.995 0.809 RESID 55 (L): N 130.086 130.086 126.761 3.325 RESID 55 (L): HA 5.641 5.641 5.028 0.613 RESID 55 (L): C 174.430 174.430 174.707 -0.277 RESID 55 (L): CA 53.502 53.502 53.672 -0.170 RESID 55 (L): CB 45.202 45.202 45.572 -0.370 RESID 55 (L): H 9.103 9.103 8.535 0.568 RESID 56 (I): N 125.983 125.983 126.518 -0.535 RESID 56 (I): HA 5.057 5.057 4.717 0.340 RESID 56 (I): C 174.089 174.089 175.228 -1.139 RESID 56 (I): CA 59.110 59.110 58.651 0.459 RESID 56 (I): CB 39.823 39.823 38.168 1.655 RESID 56 (I): H 9.182 9.182 8.553 0.629 RESID 57 (I): N 127.241 127.241 129.422 -2.181 RESID 57 (I): HA 4.912 4.912 4.827 0.085 RESID 57 (I): C 174.869 174.869 175.225 -0.356 RESID 57 (I): CA 59.255 59.255 60.765 -1.510 RESID 57 (I): CB 38.951 38.951 38.988 -0.037 RESID 57 (I): H 8.541 8.541 8.874 -0.333 RESID 58 (S): N 119.270 119.270 121.483 -2.213 RESID 58 (S): HA 5.007 5.007 5.220 -0.213 RESID 58 (S): C 174.211 174.211 173.686 0.525 RESID 58 (S): CA 56.727 56.727 55.644 1.083 RESID 58 (S): CB 66.615 66.615 65.470 1.145 RESID 58 (S): H 8.810 8.810 8.572 0.238 RESID 59 (N): N 122.382 122.382 122.999 -0.617 RESID 59 (N): HA 4.711 4.711 5.001 -0.290 RESID 59 (N): C 174.795 174.795 174.466 0.329 RESID 59 (N): CA 52.507 52.507 53.294 -0.787 RESID 59 (N): CB 38.962 38.962 40.224 -1.262 RESID 59 (N): H 8.794 8.794 8.817 -0.023 RESID 60 (D): N 119.744 119.744 120.400 -0.656 RESID 60 (D): HA 4.863 4.863 4.823 0.040 RESID 60 (D): C 176.015 176.015 176.088 -0.073 RESID 60 (D): CA 53.097 53.097 52.853 0.244 RESID 60 (D): CB 42.949 42.949 43.395 -0.446 RESID 60 (D): H 7.857 7.857 7.520 0.337 RESID 61 (K): N 125.818 125.818 124.915 0.903 RESID 61 (K): HA 3.722 3.722 4.081 -0.359 RESID 61 (K): C 177.673 177.673 178.122 -0.449 RESID 61 (K): CA 59.632 59.632 59.812 -0.180 RESID 61 (K): CB 31.518 31.518 32.314 -0.796 RESID 61 (K): H 8.904 8.904 8.628 0.276 RESID 62 (Q): N 118.918 118.918 119.905 -0.987 RESID 62 (Q): HA 4.105 4.105 4.209 -0.104 RESID 62 (Q): C 178.747 178.747 177.928 0.819 RESID 62 (Q): CA 58.301 58.301 58.599 -0.298 RESID 62 (Q): CB 27.448 27.448 27.866 -0.419 RESID 62 (Q): H 8.434 8.434 7.760 0.674 RESID 63 (L): N 120.071 120.071 120.367 -0.296 RESID 63 (L): HA 4.134 4.134 4.000 0.134 RESID 63 (L): C 178.552 178.552 178.959 -0.407 RESID 63 (L): CA 56.643 56.643 57.831 -1.188 RESID 63 (L): CB 40.894 40.894 41.677 -0.783 RESID 63 (L): H 7.671 7.671 8.144 -0.473 RESID 64 (L): N 117.705 117.705 119.827 -2.122 RESID 64 (L): HA 3.907 3.907 3.909 -0.002 RESID 64 (L): C 172.526 172.526 178.467 -5.941 RESID 64 (L): CA 57.778 57.778 58.460 -0.682 RESID 64 (L): CB 41.350 41.350 41.872 -0.522 RESID 64 (L): H 7.626 7.626 7.769 -0.143 RESID 65 (K): N 118.311 118.311 119.231 -0.920 RESID 65 (K): HA 3.794 3.794 3.934 -0.140 RESID 65 (K): C 178.479 178.479 179.022 -0.543 RESID 65 (K): CA 60.226 60.226 60.148 0.078 RESID 65 (K): CB 32.266 32.266 32.239 0.027 RESID 65 (K): H 8.038 8.038 8.132 -0.094 RESID 66 (E): N 119.362 119.362 118.430 0.932 RESID 66 (E): HA 4.026 4.026 4.046 -0.020 RESID 66 (E): C 178.893 178.893 179.064 -0.171 RESID 66 (E): CA 59.119 59.119 58.717 0.402 RESID 66 (E): CB 29.262 29.262 29.205 0.057 RESID 66 (E): H 7.803 7.803 7.808 -0.005 RESID 67 (M): N 118.398 118.398 120.868 -2.470 RESID 67 (M): HA 3.948 3.948 4.079 -0.131 RESID 67 (M): C 177.527 177.527 178.117 -0.590 RESID 67 (M): CA 59.963 59.963 58.693 1.270 RESID 67 (M): CB 33.443 33.443 32.430 1.013 RESID 67 (M): H 8.394 8.394 8.087 0.307 RESID 68 (L): N 118.269 118.269 117.813 0.456 RESID 68 (L): HA 3.779 3.779 3.870 -0.091 RESID 68 (L): C 178.869 178.869 179.425 -0.556 RESID 68 (L): CA 57.941 57.941 57.679 0.262 RESID 68 (L): CB 40.875 40.875 41.120 -0.245 RESID 68 (L): H 8.471 8.471 7.995 0.476 RESID 69 (E): N 118.681 118.681 119.723 -1.042 RESID 69 (E): HA 4.055 4.055 4.145 -0.090 RESID 69 (E): C 179.063 179.063 179.517 -0.454 RESID 69 (E): CA 59.424 59.424 59.204 0.220 RESID 69 (E): CB 29.140 29.140 29.735 -0.595 RESID 69 (E): H 7.627 7.627 7.910 -0.283 RESID 70 (L): N 119.503 119.503 120.258 -0.755 RESID 70 (L): HA 4.161 4.161 4.069 0.092 RESID 70 (L): C 179.699 179.699 179.082 0.617 RESID 70 (L): CA 57.774 57.774 57.671 0.103 RESID 70 (L): CB 41.944 41.944 42.042 -0.098 RESID 70 (L): H 7.717 7.717 7.913 -0.196 RESID 71 (I): N 116.791 116.791 120.126 -3.335 RESID 71 (I): HA 3.737 3.737 3.712 0.025 RESID 71 (I): C 178.357 178.357 178.272 0.085 RESID 71 (I): CA 64.242 64.242 65.528 -1.286 RESID 71 (I): CB 37.901 37.901 37.509 0.392 RESID 71 (I): H 8.598 8.598 8.362 0.236 RESID 72 (S): N 116.517 116.517 115.729 0.788 RESID 72 (S): HA 4.365 4.365 4.338 0.027 RESID 72 (S): C 176.845 176.845 176.140 0.705 RESID 72 (S): CA 61.365 61.365 61.238 0.127 RESID 72 (S): CB 62.780 62.780 62.831 -0.052 RESID 72 (S): H 8.023 8.023 8.128 -0.105 RESID 73 (K): N 120.731 120.731 120.582 0.149 RESID 73 (K): HA 4.291 4.291 4.158 0.133 RESID 73 (K): C 177.771 177.771 177.916 -0.145 RESID 73 (K): CA 57.476 57.476 57.564 -0.088 RESID 73 (K): CB 32.146 32.146 32.038 0.108 RESID 73 (K): H 7.723 7.723 7.344 0.379 RESID 74 (L): N 117.572 117.572 117.165 0.407 RESID 74 (L): HA 4.227 4.227 4.154 0.073 RESID 74 (L): C 177.332 177.332 177.137 0.195 RESID 74 (L): CA 55.199 55.199 55.414 -0.215 RESID 74 (L): CB 41.486 41.486 42.325 -0.839 RESID 74 (L): H 7.609 7.609 7.636 -0.027 RESID 75 (G): N 105.991 105.991 104.610 1.381 RESID 75 (G): C 174.771 174.771 173.868 0.903 RESID 75 (G): CA 45.842 45.842 45.286 0.556 RESID 75 (G): H 7.925 7.925 7.560 0.365 RESID 76 (Y): N 118.452 118.452 117.196 1.256 RESID 76 (Y): HA 4.778 4.778 4.761 0.017 RESID 76 (Y): C 175.234 175.234 174.408 0.826 RESID 76 (Y): CA 55.504 55.504 55.700 -0.196 RESID 76 (Y): CB 37.962 37.962 40.487 -2.526 RESID 76 (Y): H 7.366 7.366 7.642 -0.276 RESID 77 (K): N 122.866 122.866 120.905 1.961 RESID 77 (K): HA 4.548 4.548 4.676 -0.128 RESID 77 (K): C 174.138 174.138 174.933 -0.795 RESID 77 (K): CA 55.070 55.070 54.794 0.276 RESID 77 (K): CB 32.217 32.217 34.235 -2.018 RESID 77 (K): H 8.290 8.290 8.702 -0.412 RESID 78 (V): N 124.071 124.071 123.004 1.067 RESID 78 (V): HA 5.166 5.166 4.496 0.670 RESID 78 (V): C 174.162 174.162 174.276 -0.114 RESID 78 (V): CA 60.229 60.229 60.154 0.075 RESID 78 (V): CB 34.355 34.355 33.458 0.897 RESID 78 (V): H 7.830 7.830 7.857 -0.027 RESID 79 (F): N 126.174 126.174 123.446 2.728 RESID 79 (F): HA 4.567 4.567 4.556 0.011 RESID 79 (F): C 173.357 173.357 174.172 -0.815 RESID 79 (F): CA 55.953 55.953 56.541 -0.588 RESID 79 (F): CB 40.184 40.184 40.368 -0.184 RESID 79 (F): H 8.374 8.374 7.972 0.402 RESID 80 (L): N 123.959 123.959 126.274 -2.315 RESID 80 (L): HA 5.546 5.546 5.276 0.270 RESID 80 (L): C 173.503 173.503 174.526 -1.023 RESID 80 (L): CA 53.998 53.998 53.047 0.952 RESID 80 (L): CB 45.667 45.667 45.262 0.405 RESID 80 (L): H 8.601 8.601 8.270 0.331 RESID 81 (L): N 126.694 126.694 128.719 -2.025 RESID 81 (L): HA 5.269 5.269 4.927 0.342 RESID 81 (L): C 173.649 173.649 174.413 -0.764 RESID 81 (L): CA 53.064 53.064 53.597 -0.534 RESID 81 (L): CB 45.777 45.777 44.542 1.235 RESID 81 (L): H 9.063 9.063 8.914 0.149 RESID 82 (L): N 124.888 124.888 128.454 -3.566 RESID 82 (L): HA 4.911 4.911 4.989 -0.078 RESID 82 (L): C 174.479 174.479 175.233 -0.754 RESID 82 (L): CA 53.135 53.135 53.815 -0.680 RESID 82 (L): CB 44.222 44.222 42.711 1.511 RESID 82 (L): H 8.864 8.864 8.317 0.547 RESID 83 (Q): N 122.153 122.153 125.150 -2.997 RESID 83 (Q): HA 5.260 5.260 5.244 0.016 RESID 83 (Q): C 174.333 174.333 174.355 -0.022 RESID 83 (Q): CA 54.586 54.586 54.465 0.121 RESID 83 (Q): CB 29.870 29.870 31.733 -1.863 RESID 83 (Q): H 8.437 8.437 8.703 -0.266 RESID 84 (D): N 124.451 124.451 124.707 -0.256 RESID 84 (D): HA 4.502 4.502 4.900 -0.398 RESID 84 (D): C 174.308 174.308 175.433 -1.125 RESID 84 (D): CA 54.015 54.015 52.439 1.576 RESID 84 (D): CB 43.771 43.771 44.310 -0.540 RESID 84 (D): H 8.205 8.205 8.097 0.108 RESID 85 (Q): N 120.202 120.202 117.872 2.330 RESID 85 (Q): HA 4.334 4.334 4.278 0.056 RESID 85 (Q): C 175.431 175.431 175.197 0.234 RESID 85 (Q): CA 56.595 56.595 56.481 0.114 RESID 85 (Q): CB 29.334 29.334 29.511 -0.177 RESID 85 (Q): H 8.617 8.617 8.459 0.158 RESID 86 (D): N 120.508 120.508 120.106 0.402 RESID 86 (D): HA 4.685 4.685 4.857 -0.172 RESID 86 (D): C 175.747 175.747 175.734 0.013 RESID 86 (D): CA 53.512 53.512 53.078 0.434 RESID 86 (D): CB 40.957 40.957 42.767 -1.810 RESID 86 (D): H 8.691 8.691 8.073 0.618 RESID 87 (E): N 123.604 123.604 124.346 -0.742 RESID 87 (E): HA 4.035 4.035 4.192 -0.157 RESID 87 (E): C 177.771 177.771 178.149 -0.378 RESID 87 (E): CA 58.522 58.522 58.742 -0.220 RESID 87 (E): CB 29.575 29.575 29.987 -0.412 RESID 87 (E): H 8.642 8.642 8.944 -0.302 RESID 88 (N): N 118.838 118.838 119.401 -0.563 RESID 88 (N): HA 4.561 4.561 4.539 0.022 RESID 88 (N): C 177.089 177.089 177.654 -0.565 RESID 88 (N): CA 55.642 55.642 56.546 -0.904 RESID 88 (N): CB 38.166 38.166 38.492 -0.326 RESID 88 (N): H 8.527 8.527 8.140 0.387 RESID 89 (E): N 120.947 120.947 119.836 1.111 RESID 89 (E): HA 4.147 4.147 4.186 -0.039 RESID 89 (E): C 178.357 178.357 179.096 -0.739 RESID 89 (E): CA 58.251 58.251 58.491 -0.240 RESID 89 (E): CB 29.244 29.244 29.139 0.105 RESID 89 (E): H 8.221 8.221 8.303 -0.082 RESID 90 (L): N 119.582 119.582 120.963 -1.381 RESID 90 (L): HA 4.205 4.205 4.153 0.052 RESID 90 (L): C 177.917 177.917 178.836 -0.919 RESID 90 (L): CA 56.944 56.944 58.044 -1.101 RESID 90 (L): CB 42.456 42.456 41.888 0.568 RESID 90 (L): H 8.047 8.047 7.684 0.363 RESID 91 (E): N 119.029 119.029 119.704 -0.675 RESID 91 (E): HA 4.073 4.073 4.023 0.050 RESID 91 (E): C 178.284 178.284 178.723 -0.439 RESID 91 (E): CA 59.129 59.129 59.403 -0.274 RESID 91 (E): CB 28.970 28.970 29.271 -0.301 RESID 91 (E): H 7.940 7.940 8.027 -0.087 RESID 92 (E): N 118.667 118.667 119.630 -0.963 RESID 92 (E): HA 4.032 4.032 4.050 -0.018 RESID 92 (E): C 178.103 178.103 179.357 -1.254 RESID 92 (E): CA 59.252 59.252 59.150 0.102 RESID 92 (E): CB 28.932 28.932 29.649 -0.717 RESID 92 (E): H 8.088 8.088 8.041 0.047 RESID 93 (F): N 120.118 120.118 119.372 0.746 RESID 93 (F): HA 4.340 4.340 4.291 0.049 RESID 93 (F): C 176.894 176.894 176.868 0.026 RESID 93 (F): CA 60.445 60.445 60.009 0.436 RESID 93 (F): CB 38.987 38.987 39.508 -0.521 RESID 93 (F): H 8.103 8.103 8.044 0.059 RESID 94 (K): N 118.941 118.941 120.737 -1.796 RESID 94 (K): HA 3.617 3.617 3.744 -0.127 RESID 94 (K): C 177.600 177.600 178.496 -0.896 RESID 94 (K): CA 60.076 60.076 59.903 0.173 RESID 94 (K): CB 32.465 32.465 32.527 -0.062 RESID 94 (K): H 8.606 8.606 7.930 0.676 RESID 95 (R): N 117.194 117.194 117.027 0.167 RESID 95 (R): HA 4.150 4.150 4.035 0.115 RESID 95 (R): C 179.404 179.404 178.611 0.793 RESID 95 (R): CA 59.103 59.103 58.853 0.249 RESID 95 (R): CB 29.819 29.819 29.782 0.037 RESID 95 (R): H 8.159 8.159 8.065 0.094 RESID 96 (K): N 119.582 119.582 119.690 -0.108 RESID 96 (K): HA 4.065 4.065 4.069 -0.004 RESID 96 (K): C 179.034 179.034 178.390 0.644 RESID 96 (K): CA 58.934 58.934 58.866 0.068 RESID 96 (K): CB 32.069 32.069 32.087 -0.018 RESID 96 (K): H 7.786 7.786 7.434 0.352 RESID 97 (I): N 118.550 118.550 117.958 0.592 RESID 97 (I): HA 3.938 3.938 3.985 -0.047 RESID 97 (I): C 178.284 178.284 177.568 0.716 RESID 97 (I): CA 62.569 62.569 63.165 -0.596 RESID 97 (I): CB 37.206 37.206 38.309 -1.103 RESID 97 (I): H 7.831 7.831 7.468 0.363 RESID 98 (E): N 121.984 121.984 121.832 0.152 RESID 98 (E): HA 4.336 4.336 4.024 0.312 RESID 98 (E): C 180.040 180.040 178.720 1.320 RESID 98 (E): CA 58.950 58.950 59.038 -0.087 RESID 98 (E): CB 29.435 29.435 29.293 0.142 RESID 98 (E): H 8.670 8.670 8.277 0.393 RESID 99 (S): N 115.499 115.499 114.951 0.548 RESID 99 (S): HA 4.343 4.343 4.251 0.092 RESID 99 (S): C 174.820 174.820 175.852 -1.032 RESID 99 (S): CA 60.410 60.410 60.692 -0.282 RESID 99 (S): CB 62.680 62.680 62.912 -0.232 RESID 99 (S): H 8.099 8.099 7.808 0.291 RESID 100 (Q): N 119.301 119.301 118.835 0.466 RESID 100 (Q): HA 4.310 4.310 4.198 0.112 RESID 100 (Q): C 175.857 175.857 175.493 0.364 RESID 100 (Q): CA 55.926 55.926 55.426 0.500 RESID 100 (Q): CB 29.212 29.212 28.759 0.453 RESID 100 (Q): H 7.623 7.623 7.272 0.351 RESID 101 (G): N 105.765 105.765 106.848 -1.083 RESID 101 (G): C 173.748 173.748 173.611 0.137 RESID 101 (G): CA 45.203 45.203 45.242 -0.039 RESID 101 (G): H 7.945 7.945 7.521 0.424 RESID 102 (Y): N 117.993 117.993 117.510 0.483 RESID 102 (Y): HA 4.672 4.672 4.666 0.006 RESID 102 (Y): C 174.747 174.747 175.774 -1.027 RESID 102 (Y): CA 56.254 56.254 54.693 1.561 RESID 102 (Y): CB 39.048 39.048 39.200 -0.152 RESID 102 (Y): H 6.890 6.890 7.355 -0.465 RESID 103 (E): N 122.864 122.864 124.742 -1.878 RESID 103 (E): HA 4.507 4.507 4.370 0.137 RESID 103 (E): C 174.162 174.162 175.625 -1.463 RESID 103 (E): CA 56.384 56.384 56.820 -0.436 RESID 103 (E): CB 30.371 30.371 28.872 1.499 RESID 103 (E): H 8.318 8.318 8.888 -0.570 RESID 104 (V): N 124.342 124.342 124.887 -0.545 RESID 104 (V): HA 5.228 5.228 4.988 0.240 RESID 104 (V): C 174.235 174.235 176.034 -1.799 RESID 104 (V): CA 59.280 59.280 61.125 -1.845 RESID 104 (V): CB 34.167 34.167 33.078 1.089 RESID 104 (V): H 8.651 8.651 7.853 0.798 RESID 105 (R): N 124.856 124.856 127.077 -2.221 RESID 105 (R): HA 4.915 4.915 4.795 0.120 RESID 105 (R): C 173.917 173.917 175.088 -1.171 RESID 105 (R): CA 52.465 52.465 53.729 -1.264 RESID 105 (R): CB 32.955 32.955 34.415 -1.460 RESID 105 (R): H 8.705 8.705 8.836 -0.131 RESID 106 (K): N 121.499 121.499 123.039 -1.540 RESID 106 (K): HA 5.578 5.578 4.958 0.620 RESID 106 (K): C 174.820 174.820 175.883 -1.063 RESID 106 (K): CA 53.868 53.868 55.915 -2.047 RESID 106 (K): CB 35.299 35.299 33.857 1.442 RESID 106 (K): H 8.807 8.807 8.524 0.283 RESID 107 (V): N 118.792 118.792 123.411 -4.619 RESID 107 (V): HA 4.615 4.615 4.554 0.061 RESID 107 (V): C 173.332 173.332 174.302 -0.970 RESID 107 (V): CA 60.222 60.222 60.884 -0.662 RESID 107 (V): CB 35.234 35.234 34.562 0.672 RESID 107 (V): H 8.555 8.555 7.984 0.571 RESID 108 (T): N 114.072 114.072 116.738 -2.666 RESID 108 (T): HA 4.781 4.781 4.897 -0.116 RESID 108 (T): C 174.625 174.625 174.020 0.605 RESID 108 (T): CA 62.221 62.221 61.102 1.119 RESID 108 (T): CB 69.975 69.975 70.041 -0.066 RESID 108 (T): H 8.604 8.604 8.253 0.351 RESID 109 (D): N 122.574 122.574 124.539 -1.965 RESID 109 (D): HA 4.738 4.738 4.689 0.049 RESID 109 (D): C 175.796 175.796 176.774 -0.978 RESID 109 (D): CA 53.849 53.849 54.537 -0.688 RESID 109 (D): CB 43.688 43.688 41.770 1.917 RESID 109 (D): H 8.036 8.036 8.048 -0.012 RESID 110 (D): N 122.852 122.852 124.842 -1.990 RESID 110 (D): HA 4.095 4.095 4.267 -0.172 RESID 110 (D): C 177.527 177.527 177.961 -0.434 RESID 110 (D): CA 57.388 57.388 57.946 -0.557 RESID 110 (D): CB 40.301 40.301 40.953 -0.652 RESID 110 (D): H 8.696 8.696 8.825 -0.129 RESID 111 (E): N 119.144 119.144 119.069 0.075 RESID 111 (E): HA 3.988 3.988 4.059 -0.071 RESID 111 (E): C 179.942 179.942 178.657 1.285 RESID 111 (E): CA 59.357 59.357 59.200 0.157 RESID 111 (E): CB 28.496 28.496 29.086 -0.590 RESID 111 (E): H 8.213 8.213 8.441 -0.228 RESID 112 (E): N 121.400 121.400 120.037 1.363 RESID 112 (E): HA 3.997 3.997 4.111 -0.114 RESID 112 (E): C 178.430 178.430 178.175 0.255 RESID 112 (E): CA 58.749 58.749 58.339 0.410 RESID 112 (E): CB 29.194 29.194 28.999 0.195 RESID 112 (E): H 8.234 8.234 8.433 -0.199 RESID 113 (A): N 120.316 120.316 122.391 -2.075 RESID 113 (A): HA 3.800 3.800 4.043 -0.243 RESID 113 (A): C 178.430 178.430 179.753 -1.323 RESID 113 (A): CA 55.382 55.382 55.135 0.247 RESID 113 (A): CB 18.602 18.602 18.087 0.515 RESID 113 (A): H 8.118 8.118 7.785 0.333 RESID 114 (L): N 116.901 116.901 118.356 -1.455 RESID 114 (L): HA 3.713 3.713 3.807 -0.094 RESID 114 (L): C 178.431 178.431 179.007 -0.576 RESID 114 (L): CA 57.675 57.675 57.651 0.024 RESID 114 (L): CB 40.936 40.936 41.307 -0.371 RESID 114 (L): H 7.743 7.743 7.550 0.193 RESID 115 (K): N 119.066 119.066 119.318 -0.252 RESID 115 (K): HA 3.800 3.800 3.892 -0.092 RESID 115 (K): C 179.404 179.404 178.893 0.511 RESID 115 (K): CA 59.883 59.883 59.556 0.327 RESID 115 (K): CB 32.178 32.178 32.291 -0.113 RESID 115 (K): H 7.617 7.617 7.262 0.355 RESID 116 (I): N 120.613 120.613 119.223 1.390 RESID 116 (I): HA 3.460 3.460 3.906 -0.446 RESID 116 (I): C 177.016 177.016 178.247 -1.231 RESID 116 (I): CA 64.122 64.122 62.706 1.416 RESID 116 (I): CB 36.323 36.323 36.550 -0.227 RESID 116 (I): H 8.004 8.004 7.830 0.174 RESID 117 (V): N 120.234 120.234 120.288 -0.054 RESID 117 (V): HA 3.260 3.260 3.737 -0.477 RESID 117 (V): C 177.746 177.746 178.329 -0.583 RESID 117 (V): CA 67.505 67.505 66.838 0.667 RESID 117 (V): CB 30.753 30.753 30.515 0.238 RESID 117 (V): H 8.121 8.121 8.042 0.079 RESID 118 (R): N 118.415 118.415 118.646 -0.231 RESID 118 (R): HA 3.893 3.893 3.928 -0.035 RESID 118 (R): C 178.966 178.966 178.887 0.079 RESID 118 (R): CA 60.169 60.169 59.472 0.697 RESID 118 (R): CB 29.702 29.702 29.715 -0.013 RESID 118 (R): H 8.026 8.026 7.595 0.431 RESID 119 (E): N 122.419 122.419 120.670 1.749 RESID 119 (E): HA 4.027 4.027 4.007 0.020 RESID 119 (E): C 179.429 179.429 178.608 0.821 RESID 119 (E): CA 59.530 59.530 59.004 0.526 RESID 119 (E): CB 28.961 28.961 29.410 -0.449 RESID 119 (E): H 7.918 7.918 7.449 0.469 RESID 120 (F): N 119.597 119.597 119.312 0.285 RESID 120 (F): HA 4.022 4.022 3.970 0.052 RESID 120 (F): C 177.698 177.698 177.953 -0.255 RESID 120 (F): CA 56.868 56.868 60.592 -3.724 RESID 120 (F): CB 36.753 36.753 38.329 -1.576 RESID 120 (F): H 8.826 8.826 7.816 1.010 RESID 121 (M): N 116.596 116.596 117.415 -0.819 RESID 121 (M): HA 3.931 3.931 3.868 0.063 RESID 121 (M): C 179.577 179.577 178.807 0.770 RESID 121 (M): CA 59.785 59.785 58.822 0.963 RESID 121 (M): CB 33.643 33.643 31.938 1.705 RESID 121 (M): H 8.317 8.317 8.107 0.210 RESID 122 (Q): N 120.565 120.565 119.431 1.134 RESID 122 (Q): HA 4.135 4.135 3.899 0.236 RESID 122 (Q): C 178.893 178.893 178.052 0.841 RESID 122 (Q): CA 58.745 58.745 58.863 -0.118 RESID 122 (Q): CB 28.020 28.020 28.638 -0.618 RESID 122 (Q): H 8.054 8.054 7.662 0.392 RESID 123 (K): N 121.605 121.605 118.742 2.863 RESID 123 (K): HA 4.025 4.025 4.053 -0.028 RESID 123 (K): C 179.307 179.307 178.672 0.635 RESID 123 (K): CA 59.243 59.243 58.434 0.810 RESID 123 (K): CB 32.306 32.306 32.399 -0.093 RESID 123 (K): H 8.400 8.400 7.931 0.469 RESID 124 (A): N 121.873 121.873 121.697 0.176 RESID 124 (A): HA 4.144 4.144 3.941 0.203 RESID 124 (A): C 179.112 179.112 179.381 -0.269 RESID 124 (A): CA 54.652 54.652 54.887 -0.235 RESID 124 (A): CB 18.934 18.934 18.113 0.821 RESID 124 (A): H 8.601 8.601 7.707 0.894 RESID 125 (G): N 104.755 104.755 105.363 -0.608 RESID 125 (G): C 175.553 175.553 176.358 -0.805 RESID 125 (G): CA 46.291 46.291 47.111 -0.820 RESID 125 (G): H 7.949 7.949 7.993 -0.044 RESID 126 (S): N 116.080 116.080 117.719 -1.639 RESID 126 (S): HA 4.447 4.447 4.227 0.220 RESID 126 (S): C 175.504 175.504 176.502 -0.998 RESID 126 (S): CA 59.965 59.965 61.824 -1.859 RESID 126 (S): CB 63.460 63.460 63.234 0.226 RESID 126 (S): H 7.861 7.861 7.729 0.132 RESID 127 (L): N 122.372 122.372 121.486 0.886 RESID 127 (L): HA 4.282 4.282 4.425 -0.143 RESID 127 (L): C 177.990 177.990 178.317 -0.327 RESID 127 (L): CA 56.217 56.217 56.733 -0.515 RESID 127 (L): CB 42.073 42.073 42.090 -0.017 RESID 127 (L): H 7.882 7.882 7.682 0.200 RESID 128 (E): N 119.775 119.775 117.738 2.037 RESID 128 (E): HA 3.908 3.908 4.120 -0.212 RESID 128 (E): CA 57.611 57.611 58.536 -0.925 RESID 128 (E): CB 29.830 29.830 29.679 0.151 RESID 128 (E): H 8.084 8.084 8.078 0.006 RESID 131 (H): N 125.272 125.272 116.464 8.808 RESID 131 (H): H 8.059 8.059 8.755 -0.696 N HA C CA CB H RESID 4 (L): 1.161 0.212 -1.661 0.010 2.593 1.126 RESID 5 (I): -1.604 0.374 -1.773 1.093 3.057 0.496 RESID 6 (L): -1.357 0.157 -0.226 -0.258 1.144 1.102 RESID 7 (I): -5.551 0.389 -0.293 -2.014 -0.489 0.188 RESID 8 (N): -0.948 -0.032 2.486 -0.999 0.532 -0.202 RESID 9 (T): -1.783 -0.375 -4.317 1.297 -3.579 -0.069 RESID 10 (N): -0.177 0.318 -0.244 -2.069 0.048 0.122 RESID 11 (N): 1.475 -0.200 -1.314 0.160 -0.838 0.645 RESID 12 (D): 1.142 -0.055 0.354 -0.338 0.338 -0.359 RESID 13 (E): -0.744 -0.088 0.349 0.484 -0.573 -0.420 RESID 14 (L): 2.519 -0.137 -0.489 0.305 -0.808 0.122 RESID 15 (I): -0.302 -0.307 -0.445 1.004 -0.058 0.457 RESID 16 (K): -0.999 -0.137 0.411 0.939 0.278 -0.031 RESID 17 (K): -0.912 -0.125 0.401 0.637 0.452 0.026 RESID 18 (I): 0.095 -0.250 -0.757 0.524 0.016 0.562 RESID 19 (K): -1.316 -0.256 -1.604 1.383 0.544 0.211 RESID 20 (K): -2.269 -0.151 -0.705 0.413 -0.318 -0.254 RESID 21 (E): -0.712 -0.060 0.193 -0.349 0.048 -0.095 RESID 22 (V): -3.942 -0.190 ----- -0.441 -2.823 0.260 RESID 24 (N): ----- 0.119 ----- 3.519 -0.321 ----- RESID 25 (Q): ----- 0.138 -0.800 ----- 0.458 ----- RESID 26 (G): -0.796 ----- 0.048 0.291 ----- 0.246 RESID 27 (Y): -1.575 -0.430 -1.074 1.042 0.691 -0.050 RESID 28 (Q): -4.286 0.222 -1.020 -1.284 2.086 -0.024 RESID 29 (V): -2.558 0.831 -0.113 -1.348 0.571 0.364 RESID 30 (R): 0.185 -0.029 -0.871 0.423 -1.278 0.067 RESID 31 (D): 2.154 -0.324 0.862 0.595 -1.336 0.054 RESID 32 (V): 0.175 -0.100 -0.484 0.039 -0.378 -0.255 RESID 33 (N): -0.737 0.060 0.489 0.264 0.416 0.644 RESID 34 (D): -4.495 -0.104 -0.764 0.619 -0.266 -0.353 RESID 35 (S): -5.087 -0.140 -0.302 -0.053 -0.698 0.237 RESID 36 (D): 3.136 0.063 0.713 0.469 -0.595 -0.292 RESID 37 (E): 2.650 0.016 -0.092 0.311 0.201 1.088 RESID 38 (L): -2.185 -0.077 -1.072 0.809 -0.886 0.368 RESID 39 (K): 0.005 -0.152 0.706 -0.138 -0.100 -0.058 RESID 40 (K): 1.396 -0.060 0.797 0.234 0.507 0.238 RESID 41 (E): -0.955 0.198 0.580 -0.966 -1.057 0.577 RESID 42 (M): 0.826 0.110 0.369 0.448 -0.090 1.007 RESID 43 (K): 0.643 0.122 -0.724 -0.346 -0.088 -0.224 RESID 44 (K): -0.567 -0.119 0.306 1.502 0.019 -0.166 RESID 45 (L): -0.519 0.138 -0.042 -0.713 0.290 -0.330 RESID 46 (A): -1.365 -0.141 0.142 0.433 -0.205 0.301 RESID 47 (E): -2.282 0.109 -0.602 -0.788 0.257 -0.341 RESID 48 (E): 1.492 -0.021 -2.681 0.575 -0.760 -0.000 RESID 49 (K): 0.406 -0.200 0.858 1.463 -0.795 0.150 RESID 50 (N): -1.828 0.412 0.738 -0.442 -0.024 0.803 RESID 51 (F): 3.782 0.057 ----- 0.397 0.432 -0.198 RESID 52 (E): ----- 0.033 -2.295 0.353 4.329 ----- RESID 53 (K): -2.899 0.601 -0.607 0.071 -0.901 -0.000 RESID 54 (I): 2.411 0.203 -1.742 0.898 2.117 0.809 RESID 55 (L): 3.325 0.613 -0.277 -0.170 -0.370 0.568 RESID 56 (I): -0.535 0.340 -1.139 0.459 1.655 0.629 RESID 57 (I): -2.181 0.085 -0.356 -1.510 -0.037 -0.333 RESID 58 (S): -2.213 -0.213 0.525 1.083 1.145 0.238 RESID 59 (N): -0.617 -0.290 0.329 -0.787 -1.262 -0.023 RESID 60 (D): -0.656 0.040 -0.073 0.244 -0.446 0.337 RESID 61 (K): 0.903 -0.359 -0.449 -0.180 -0.796 0.276 RESID 62 (Q): -0.987 -0.104 0.819 -0.298 -0.419 0.674 RESID 63 (L): -0.296 0.134 -0.407 -1.188 -0.783 -0.473 RESID 64 (L): -2.122 -0.002 -5.941 -0.682 -0.522 -0.143 RESID 65 (K): -0.920 -0.140 -0.543 0.078 0.027 -0.094 RESID 66 (E): 0.932 -0.020 -0.171 0.402 0.057 -0.005 RESID 67 (M): -2.470 -0.131 -0.590 1.270 1.013 0.307 RESID 68 (L): 0.456 -0.091 -0.556 0.262 -0.245 0.476 RESID 69 (E): -1.042 -0.090 -0.454 0.220 -0.595 -0.283 RESID 70 (L): -0.755 0.092 0.617 0.103 -0.098 -0.196 RESID 71 (I): -3.335 0.025 0.085 -1.286 0.392 0.236 RESID 72 (S): 0.788 0.027 0.705 0.127 -0.052 -0.105 RESID 73 (K): 0.149 0.133 -0.145 -0.088 0.108 0.379 RESID 74 (L): 0.407 0.073 0.195 -0.215 -0.839 -0.027 RESID 75 (G): 1.381 ----- 0.903 0.556 ----- 0.365 RESID 76 (Y): 1.256 0.017 0.826 -0.196 -2.526 -0.276 RESID 77 (K): 1.961 -0.128 -0.795 0.276 -2.018 -0.412 RESID 78 (V): 1.067 0.670 -0.114 0.075 0.897 -0.027 RESID 79 (F): 2.728 0.011 -0.815 -0.588 -0.184 0.402 RESID 80 (L): -2.315 0.270 -1.023 0.952 0.405 0.331 RESID 81 (L): -2.025 0.342 -0.764 -0.534 1.235 0.149 RESID 82 (L): -3.566 -0.078 -0.754 -0.680 1.511 0.547 RESID 83 (Q): -2.997 0.016 -0.022 0.121 -1.863 -0.266 RESID 84 (D): -0.256 -0.398 -1.125 1.576 -0.540 0.108 RESID 85 (Q): 2.330 0.056 0.234 0.114 -0.177 0.158 RESID 86 (D): 0.402 -0.172 0.013 0.434 -1.810 0.618 RESID 87 (E): -0.742 -0.157 -0.378 -0.220 -0.412 -0.302 RESID 88 (N): -0.563 0.022 -0.565 -0.904 -0.326 0.387 RESID 89 (E): 1.111 -0.039 -0.739 -0.240 0.105 -0.082 RESID 90 (L): -1.381 0.052 -0.919 -1.101 0.568 0.363 RESID 91 (E): -0.675 0.050 -0.439 -0.274 -0.301 -0.087 RESID 92 (E): -0.963 -0.018 -1.254 0.102 -0.717 0.047 RESID 93 (F): 0.746 0.049 0.026 0.436 -0.521 0.059 RESID 94 (K): -1.796 -0.127 -0.896 0.173 -0.062 0.676 RESID 95 (R): 0.167 0.115 0.793 0.249 0.037 0.094 RESID 96 (K): -0.108 -0.004 0.644 0.068 -0.018 0.352 RESID 97 (I): 0.592 -0.047 0.716 -0.596 -1.103 0.363 RESID 98 (E): 0.152 0.312 1.320 -0.087 0.142 0.393 RESID 99 (S): 0.548 0.092 -1.032 -0.282 -0.232 0.291 RESID 100 (Q): 0.466 0.112 0.364 0.500 0.453 0.351 RESID 101 (G): -1.083 ----- 0.137 -0.039 ----- 0.424 RESID 102 (Y): 0.483 0.006 -1.027 1.561 -0.152 -0.465 RESID 103 (E): -1.878 0.137 -1.463 -0.436 1.499 -0.570 RESID 104 (V): -0.545 0.240 -1.799 -1.845 1.089 0.798 RESID 105 (R): -2.221 0.120 -1.171 -1.264 -1.460 -0.131 RESID 106 (K): -1.540 0.620 -1.063 -2.047 1.442 0.283 RESID 107 (V): -4.619 0.061 -0.970 -0.662 0.672 0.571 RESID 108 (T): -2.666 -0.116 0.605 1.119 -0.066 0.351 RESID 109 (D): -1.965 0.049 -0.978 -0.688 1.917 -0.012 RESID 110 (D): -1.990 -0.172 -0.434 -0.557 -0.652 -0.129 RESID 111 (E): 0.075 -0.071 1.285 0.157 -0.590 -0.228 RESID 112 (E): 1.363 -0.114 0.255 0.410 0.195 -0.199 RESID 113 (A): -2.075 -0.243 -1.323 0.247 0.515 0.333 RESID 114 (L): -1.455 -0.094 -0.576 0.024 -0.371 0.193 RESID 115 (K): -0.252 -0.092 0.511 0.327 -0.113 0.355 RESID 116 (I): 1.390 -0.446 -1.231 1.416 -0.227 0.174 RESID 117 (V): -0.054 -0.477 -0.583 0.667 0.238 0.079 RESID 118 (R): -0.231 -0.035 0.079 0.697 -0.013 0.431 RESID 119 (E): 1.749 0.020 0.821 0.526 -0.449 0.469 RESID 120 (F): 0.285 0.052 -0.255 -3.724 -1.576 1.010 RESID 121 (M): -0.819 0.063 0.770 0.963 1.705 0.210 RESID 122 (Q): 1.134 0.236 0.841 -0.118 -0.618 0.392 RESID 123 (K): 2.863 -0.028 0.635 0.810 -0.093 0.469 RESID 124 (A): 0.176 0.203 -0.269 -0.235 0.821 0.894 RESID 125 (G): -0.608 ----- -0.805 -0.820 ----- -0.044 RESID 126 (S): -1.639 0.220 -0.998 -1.859 0.226 0.132 RESID 127 (L): 0.886 -0.143 -0.327 -0.515 -0.017 0.200 RESID 128 (E): 2.037 -0.212 ----- -0.925 0.151 0.006 RESID 131 (H): 8.808 ----- ----- ----- ----- -0.696 DATA CS_STAT_INFO N RMS: 2.011 ppm Count: 122 Average Difference: 0.386 +/- 1.982 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 129 Average Difference: -0.042 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 1.091 ppm Count: 121 Average Difference: 0.355 +/- 1.037 ppm DATA CS_STAT_INFO CA RMS: 0.908 ppm Count: 124 Average Difference: -0.010 +/- 0.912 ppm DATA CS_STAT_INFO CB RMS: 1.055 ppm Count: 121 Average Difference: 0.032 +/- 1.059 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 123 Average Difference: -0.171 +/- 0.373 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (I): HA 4.826 4.826 4.824 0.002 RESID 3 (I): C 173.405 173.405 174.381 -0.976 RESID 3 (I): CA 59.556 59.556 60.187 -0.631 RESID 3 (I): CB 40.508 40.508 39.960 0.548 RESID 3 (I): H 8.444 8.444 8.373 0.071 RESID 4 (L): N 127.785 127.785 126.441 1.344 RESID 4 (L): HA 5.459 5.459 5.149 0.310 RESID 4 (L): C 174.832 174.832 175.946 -1.114 RESID 4 (L): CA 53.341 53.341 53.211 0.130 RESID 4 (L): CB 45.313 45.313 45.239 0.074 RESID 4 (L): H 9.081 9.081 8.031 1.050 RESID 5 (I): N 123.010 123.010 122.862 0.148 RESID 5 (I): HA 4.833 4.833 4.676 0.157 RESID 5 (I): C 173.357 173.357 174.767 -1.410 RESID 5 (I): CA 60.544 60.544 59.078 1.466 RESID 5 (I): CB 39.532 39.532 37.260 2.272 RESID 5 (I): H 8.765 8.765 8.382 0.383 RESID 6 (L): N 129.320 129.320 130.062 -0.742 RESID 6 (L): HA 5.346 5.346 5.166 0.180 RESID 6 (L): C 174.795 174.795 175.058 -0.263 RESID 6 (L): CA 53.000 53.000 53.230 -0.230 RESID 6 (L): CB 44.528 44.528 43.659 0.869 RESID 6 (L): H 9.235 9.235 8.235 1.000 RESID 7 (I): N 120.746 120.746 126.042 -5.296 RESID 7 (I): HA 5.181 5.181 4.736 0.445 RESID 7 (I): C 173.819 173.819 173.955 -0.136 RESID 7 (I): CA 58.215 58.215 60.362 -2.147 RESID 7 (I): CB 40.154 40.154 40.906 -0.752 RESID 7 (I): H 8.931 8.931 8.861 0.070 RESID 8 (N): N 125.539 125.539 126.175 -0.636 RESID 8 (N): HA 5.902 5.902 5.346 0.556 RESID 8 (N): C 176.478 176.478 173.511 2.967 RESID 8 (N): CA 51.104 51.104 52.265 -1.161 RESID 8 (N): CB 42.582 42.582 41.820 0.762 RESID 8 (N): H 8.634 8.634 8.948 -0.314 RESID 9 (T): N 118.493 118.493 120.763 -2.270 RESID 9 (T): HA 4.739 4.739 5.166 -0.427 RESID 9 (T): C 170.114 170.114 175.119 -5.005 RESID 9 (T): CA 60.689 60.689 59.577 1.112 RESID 9 (T): CB 67.766 67.766 71.639 -3.873 RESID 9 (T): H 8.044 8.044 8.215 -0.171 RESID 10 (N): N 123.266 123.266 123.924 -0.658 RESID 10 (N): HA 4.967 4.967 4.573 0.394 RESID 10 (N): C 174.601 174.601 175.287 -0.686 RESID 10 (N): CA 51.844 51.844 55.098 -3.254 RESID 10 (N): CB 39.316 39.316 39.076 0.240 RESID 10 (N): H 8.440 8.440 8.567 -0.127 RESID 11 (N): N 120.920 120.920 118.257 2.663 RESID 11 (N): HA 4.693 4.693 4.918 -0.225 RESID 11 (N): C 174.333 174.333 174.974 -0.641 RESID 11 (N): CA 52.436 52.436 52.534 -0.098 RESID 11 (N): CB 38.349 38.349 40.368 -2.019 RESID 11 (N): H 8.366 8.366 7.602 0.764 RESID 12 (D): N 126.315 126.315 125.555 0.760 RESID 12 (D): HA 4.273 4.273 4.396 -0.123 RESID 12 (D): C 178.089 178.089 177.600 0.489 RESID 12 (D): CA 57.608 57.608 57.815 -0.207 RESID 12 (D): CB 41.161 41.161 40.964 0.197 RESID 12 (D): H 8.586 8.586 8.931 -0.345 RESID 13 (E): N 119.325 119.325 120.294 -0.969 RESID 13 (E): HA 4.026 4.026 3.992 0.034 RESID 13 (E): C 178.893 178.893 178.859 0.034 RESID 13 (E): CA 59.006 59.006 59.559 -0.553 RESID 13 (E): CB 28.709 28.709 29.675 -0.966 RESID 13 (E): H 8.289 8.289 8.179 0.110 RESID 14 (L): N 121.683 121.683 118.422 3.261 RESID 14 (L): HA 3.985 3.985 4.112 -0.127 RESID 14 (L): C 178.309 178.309 179.226 -0.917 RESID 14 (L): CA 57.261 57.261 57.263 -0.002 RESID 14 (L): CB 40.105 40.105 40.920 -0.816 RESID 14 (L): H 7.577 7.577 7.635 -0.058 RESID 15 (I): N 119.483 119.483 119.862 -0.379 RESID 15 (I): HA 3.219 3.219 3.513 -0.294 RESID 15 (I): C 177.138 177.138 177.804 -0.666 RESID 15 (I): CA 66.590 66.590 65.732 0.858 RESID 15 (I): CB 37.424 37.424 37.547 -0.123 RESID 15 (I): H 8.238 8.238 7.523 0.715 RESID 16 (K): N 117.596 117.596 118.158 -0.562 RESID 16 (K): HA 3.843 3.843 3.984 -0.141 RESID 16 (K): C 179.577 179.577 179.021 0.556 RESID 16 (K): CA 60.169 60.169 59.388 0.781 RESID 16 (K): CB 32.164 32.164 31.964 0.200 RESID 16 (K): H 7.604 7.604 7.809 -0.205 RESID 17 (K): N 118.832 118.832 120.004 -1.172 RESID 17 (K): HA 3.992 3.992 4.095 -0.103 RESID 17 (K): C 179.380 179.380 178.973 0.407 RESID 17 (K): CA 59.840 59.840 59.428 0.411 RESID 17 (K): CB 33.065 33.065 32.545 0.519 RESID 17 (K): H 7.583 7.583 7.617 -0.033 RESID 18 (I): N 120.961 120.961 120.488 0.473 RESID 18 (I): HA 3.372 3.372 3.641 -0.269 RESID 18 (I): C 176.967 176.967 177.778 -0.811 RESID 18 (I): CA 65.474 65.474 64.957 0.517 RESID 18 (I): CB 37.556 37.556 37.667 -0.111 RESID 18 (I): H 8.785 8.785 7.961 0.824 RESID 19 (K): N 118.324 118.324 119.214 -0.890 RESID 19 (K): HA 3.680 3.680 3.965 -0.285 RESID 19 (K): C 177.746 177.746 179.115 -1.369 RESID 19 (K): CA 60.853 60.853 59.821 1.032 RESID 19 (K): CB 32.326 32.326 32.073 0.253 RESID 19 (K): H 8.532 8.532 8.146 0.386 RESID 20 (K): N 116.284 116.284 119.209 -2.925 RESID 20 (K): HA 4.087 4.087 4.162 -0.075 RESID 20 (K): C 178.406 178.406 179.171 -0.765 RESID 20 (K): CA 58.539 58.539 58.530 0.009 RESID 20 (K): CB 31.981 31.981 32.006 -0.025 RESID 20 (K): H 7.303 7.303 7.479 -0.176 RESID 21 (E): N 118.488 118.488 118.225 0.263 RESID 21 (E): HA 3.963 3.963 4.054 -0.091 RESID 21 (E): C 179.088 179.088 178.563 0.525 RESID 21 (E): CA 58.894 58.894 59.214 -0.320 RESID 21 (E): CB 29.434 29.434 29.527 -0.093 RESID 21 (E): H 7.665 7.665 8.027 -0.362 RESID 22 (V): N 109.032 109.032 111.414 -2.382 RESID 22 (V): HA 4.132 4.132 4.501 -0.369 RESID 22 (V): CA 62.799 62.799 62.949 -0.150 RESID 22 (V): CB 29.829 29.829 33.117 -3.288 RESID 22 (V): H 8.037 8.037 7.669 0.368 RESID 24 (N): HA 4.717 4.717 4.696 0.021 RESID 24 (N): CA 58.808 58.808 54.597 4.211 RESID 24 (N): CB 38.171 38.171 38.666 -0.495 RESID 25 (Q): HA 4.646 4.646 4.625 0.021 RESID 25 (Q): C 175.692 175.692 175.932 -0.240 RESID 25 (Q): CB 29.018 29.018 29.155 -0.137 RESID 26 (G): N 106.368 106.368 107.529 -1.161 RESID 26 (G): C 174.382 174.382 174.329 0.053 RESID 26 (G): CA 45.957 45.957 45.949 0.008 RESID 26 (G): H 8.020 8.020 7.682 0.338 RESID 27 (Y): N 119.082 119.082 119.904 -0.822 RESID 27 (Y): HA 4.433 4.433 4.658 -0.225 RESID 27 (Y): C 174.528 174.528 175.719 -1.191 RESID 27 (Y): CA 58.054 58.054 57.637 0.417 RESID 27 (Y): CB 39.005 39.005 38.744 0.261 RESID 27 (Y): H 7.845 7.845 7.763 0.082 RESID 28 (Q): N 120.362 120.362 125.322 -4.960 RESID 28 (Q): HA 4.499 4.499 4.200 0.299 RESID 28 (Q): C 174.625 174.625 175.620 -0.995 RESID 28 (Q): CA 54.380 54.380 55.917 -1.537 RESID 28 (Q): CB 30.455 30.455 28.378 2.077 RESID 28 (Q): H 8.338 8.338 8.622 -0.284 RESID 29 (V): N 123.482 123.482 125.934 -2.452 RESID 29 (V): HA 5.043 5.043 3.996 1.047 RESID 29 (V): C 175.820 175.820 176.079 -0.259 RESID 29 (V): CA 61.488 61.488 63.256 -1.768 RESID 29 (V): CB 32.473 32.473 31.649 0.824 RESID 29 (V): H 8.776 8.776 8.405 0.371 RESID 30 (R): N 127.787 127.787 128.884 -1.097 RESID 30 (R): HA 4.740 4.740 4.754 -0.014 RESID 30 (R): C 173.332 173.332 174.154 -0.822 RESID 30 (R): CA 53.788 53.788 53.704 0.084 RESID 30 (R): CB 32.391 32.391 33.639 -1.248 RESID 30 (R): H 9.135 9.135 8.932 0.203 RESID 31 (D): N 121.895 121.895 120.182 1.713 RESID 31 (D): HA 5.210 5.210 5.254 -0.044 RESID 31 (D): C 175.282 175.282 174.378 0.904 RESID 31 (D): CA 53.370 53.370 52.893 0.477 RESID 31 (D): CB 42.722 42.722 43.911 -1.189 RESID 31 (D): H 8.377 8.377 8.234 0.143 RESID 32 (V): N 120.426 120.426 121.512 -1.086 RESID 32 (V): HA 4.248 4.248 4.236 0.012 RESID 32 (V): C 174.114 174.114 175.423 -1.309 RESID 32 (V): CA 61.557 61.557 61.649 -0.092 RESID 32 (V): CB 33.884 33.884 32.792 1.092 RESID 32 (V): H 8.441 8.441 8.128 0.313 RESID 33 (N): N 122.700 122.700 125.038 -2.338 RESID 33 (N): HA 4.977 4.977 4.654 0.323 RESID 33 (N): C 174.235 174.235 174.839 -0.604 RESID 33 (N): CA 53.396 53.396 54.859 -1.463 RESID 33 (N): CB 40.869 40.869 38.919 1.950 RESID 33 (N): H 9.550 9.550 8.913 0.637 RESID 34 (D): N 114.885 114.885 115.456 -0.571 RESID 34 (D): HA 4.703 4.703 4.792 -0.089 RESID 34 (D): C 175.626 175.626 176.032 -0.406 RESID 34 (D): CA 53.483 53.483 52.486 0.997 RESID 34 (D): CB 42.396 42.396 43.002 -0.606 RESID 34 (D): H 7.616 7.616 7.749 -0.133 RESID 35 (S): N 114.381 114.381 116.049 -1.668 RESID 35 (S): HA 4.046 4.046 4.163 -0.117 RESID 35 (S): C 175.991 175.991 176.090 -0.099 RESID 35 (S): CA 61.446 61.446 61.131 0.315 RESID 35 (S): CB 62.764 62.764 63.207 -0.443 RESID 35 (S): H 8.869 8.869 8.668 0.201 RESID 36 (D): N 124.695 124.695 120.018 4.677 RESID 36 (D): HA 4.519 4.519 4.426 0.093 RESID 36 (D): C 179.136 179.136 178.329 0.807 RESID 36 (D): CA 57.668 57.668 57.844 -0.176 RESID 36 (D): CB 40.284 40.284 40.718 -0.433 RESID 36 (D): H 8.388 8.388 8.229 0.159 RESID 37 (E): N 122.449 122.449 119.449 3.000 RESID 37 (E): HA 4.059 4.059 4.066 -0.007 RESID 37 (E): C 178.698 178.698 178.979 -0.281 RESID 37 (E): CA 59.209 59.209 58.927 0.282 RESID 37 (E): CB 29.721 29.721 29.049 0.672 RESID 37 (E): H 9.009 9.009 8.138 0.871 RESID 38 (L): N 119.580 119.580 122.135 -2.555 RESID 38 (L): HA 3.911 3.911 3.998 -0.087 RESID 38 (L): C 177.649 177.649 177.998 -0.349 RESID 38 (L): CA 59.133 59.133 58.742 0.391 RESID 38 (L): CB 41.069 41.069 41.908 -0.839 RESID 38 (L): H 8.203 8.203 8.024 0.179 RESID 39 (K): N 118.404 118.404 118.001 0.403 RESID 39 (K): HA 3.841 3.841 3.954 -0.113 RESID 39 (K): C 179.577 179.577 179.567 0.010 RESID 39 (K): CA 59.866 59.866 59.522 0.344 RESID 39 (K): CB 32.048 32.048 32.195 -0.147 RESID 39 (K): H 7.829 7.829 7.753 0.076 RESID 40 (K): N 119.271 119.271 119.856 -0.585 RESID 40 (K): HA 4.022 4.022 4.113 -0.091 RESID 40 (K): C 179.577 179.577 179.235 0.342 RESID 40 (K): CA 59.590 59.590 58.972 0.618 RESID 40 (K): CB 32.400 32.400 32.158 0.242 RESID 40 (K): H 7.779 7.779 8.040 -0.261 RESID 41 (E): N 119.647 119.647 118.913 0.734 RESID 41 (E): HA 4.263 4.263 4.198 0.065 RESID 41 (E): C 179.504 179.504 178.925 0.579 RESID 41 (E): CA 58.074 58.074 58.167 -0.093 RESID 41 (E): CB 28.246 28.246 29.163 -0.917 RESID 41 (E): H 8.721 8.721 7.804 0.917 RESID 42 (M): N 118.114 118.114 117.860 0.254 RESID 42 (M): HA 4.383 4.383 4.306 0.077 RESID 42 (M): C 179.185 179.185 178.467 0.718 RESID 42 (M): CA 57.054 57.054 56.823 0.231 RESID 42 (M): CB 31.254 31.254 31.507 -0.253 RESID 42 (M): H 8.779 8.779 8.255 0.524 RESID 43 (K): N 120.740 120.740 120.177 0.563 RESID 43 (K): HA 4.088 4.088 3.999 0.089 RESID 43 (K): C 178.187 178.187 178.882 -0.695 RESID 43 (K): CA 59.390 59.390 59.521 -0.131 RESID 43 (K): CB 31.962 31.962 32.028 -0.066 RESID 43 (K): H 7.499 7.499 7.908 -0.409 RESID 44 (K): N 118.269 118.269 117.841 0.428 RESID 44 (K): HA 4.061 4.061 4.346 -0.285 RESID 44 (K): C 179.601 179.601 178.433 1.168 RESID 44 (K): CA 59.500 59.500 57.933 1.567 RESID 44 (K): CB 32.070 32.070 31.917 0.153 RESID 44 (K): H 7.445 7.445 7.337 0.108 RESID 45 (L): N 117.785 117.785 118.143 -0.358 RESID 45 (L): HA 4.148 4.148 4.094 0.054 RESID 45 (L): C 178.357 178.357 178.834 -0.477 RESID 45 (L): CA 57.187 57.187 57.317 -0.130 RESID 45 (L): CB 41.773 41.773 41.948 -0.175 RESID 45 (L): H 8.161 8.161 7.769 0.392 RESID 46 (A): N 118.538 118.538 120.105 -1.567 RESID 46 (A): HA 4.252 4.252 4.220 0.032 RESID 46 (A): C 178.893 178.893 179.114 -0.221 RESID 46 (A): CA 53.672 53.672 54.045 -0.373 RESID 46 (A): CB 18.882 18.882 18.637 0.245 RESID 46 (A): H 7.637 7.637 7.525 0.112 RESID 47 (E): N 115.492 115.492 116.536 -1.044 RESID 47 (E): HA 4.250 4.250 4.241 0.009 RESID 47 (E): C 176.478 176.478 176.189 0.289 RESID 47 (E): CA 56.931 56.931 56.917 0.014 RESID 47 (E): CB 30.417 30.417 29.936 0.481 RESID 47 (E): H 7.713 7.713 7.810 -0.097 RESID 48 (E): N 120.573 120.573 119.500 1.073 RESID 48 (E): HA 4.373 4.373 4.530 -0.157 RESID 48 (E): C 173.624 173.624 175.518 -1.894 RESID 48 (E): CA 56.021 56.021 55.812 0.209 RESID 48 (E): CB 29.910 29.910 31.740 -1.830 RESID 48 (E): H 7.748 7.748 7.573 0.175 RESID 49 (K): N 124.420 124.420 123.436 0.984 RESID 49 (K): HA 4.318 4.318 4.475 -0.157 RESID 49 (K): C 176.843 176.843 177.110 -0.267 RESID 49 (K): CA 56.517 56.517 55.851 0.666 RESID 49 (K): CB 32.462 32.462 32.572 -0.110 RESID 49 (K): H 8.607 8.607 8.511 0.096 RESID 50 (N): N 117.993 117.993 120.057 -2.064 RESID 50 (N): HA 4.624 4.624 4.645 -0.021 RESID 50 (N): C 176.454 176.454 175.706 0.748 RESID 50 (N): CA 53.555 53.555 52.556 0.999 RESID 50 (N): CB 39.036 39.036 39.499 -0.463 RESID 50 (N): H 8.723 8.723 7.983 0.740 RESID 51 (F): N 120.700 120.700 119.021 1.679 RESID 51 (F): HA 4.758 4.758 4.540 0.218 RESID 51 (F): CA 57.935 57.935 56.158 1.777 RESID 51 (F): CB 38.975 38.975 37.060 1.915 RESID 51 (F): H 8.341 8.341 8.416 -0.075 RESID 52 (E): HA 4.258 4.258 4.226 0.032 RESID 52 (E): C 173.600 173.600 176.494 -2.894 RESID 52 (E): CA 56.254 56.254 55.322 0.932 RESID 52 (E): CB 33.459 33.459 29.363 4.096 RESID 53 (K): N 119.964 119.964 127.053 -7.089 RESID 53 (K): HA 4.689 4.689 4.497 0.192 RESID 53 (K): C 174.430 174.430 175.338 -0.908 RESID 53 (K): CA 55.356 55.356 55.882 -0.526 RESID 53 (K): CB 31.445 31.445 32.022 -0.577 RESID 53 (K): H 7.962 7.962 8.556 -0.594 RESID 54 (I): N 124.730 124.730 123.923 0.807 RESID 54 (I): HA 4.846 4.846 4.593 0.253 RESID 54 (I): C 173.089 173.089 175.233 -2.144 RESID 54 (I): CA 59.264 59.264 58.474 0.790 RESID 54 (I): CB 41.953 41.953 37.699 4.254 RESID 54 (I): H 8.804 8.804 8.036 0.768 RESID 55 (L): N 130.086 130.086 130.167 -0.081 RESID 55 (L): HA 5.641 5.641 4.797 0.844 RESID 55 (L): C 174.430 174.430 175.028 -0.598 RESID 55 (L): CA 53.502 53.502 54.326 -0.824 RESID 55 (L): CB 45.202 45.202 44.137 1.065 RESID 55 (L): H 9.103 9.103 8.150 0.953 RESID 56 (I): N 125.983 125.983 126.382 -0.399 RESID 56 (I): HA 5.057 5.057 4.997 0.060 RESID 56 (I): C 174.089 174.089 175.205 -1.116 RESID 56 (I): CA 59.110 59.110 58.527 0.583 RESID 56 (I): CB 39.823 39.823 39.443 0.380 RESID 56 (I): H 9.182 9.182 8.444 0.738 RESID 57 (I): N 127.241 127.241 127.580 -0.339 RESID 57 (I): HA 4.912 4.912 4.897 0.015 RESID 57 (I): C 174.869 174.869 174.868 0.001 RESID 57 (I): CA 59.255 59.255 60.076 -0.821 RESID 57 (I): CB 38.951 38.951 40.572 -1.621 RESID 57 (I): H 8.541 8.541 8.633 -0.092 RESID 58 (S): N 119.270 119.270 121.688 -2.418 RESID 58 (S): HA 5.007 5.007 4.921 0.086 RESID 58 (S): C 174.211 174.211 174.223 -0.012 RESID 58 (S): CA 56.727 56.727 56.607 0.120 RESID 58 (S): CB 66.615 66.615 64.720 1.895 RESID 58 (S): H 8.810 8.810 8.366 0.444 RESID 59 (N): N 122.382 122.382 125.780 -3.398 RESID 59 (N): HA 4.711 4.711 4.778 -0.067 RESID 59 (N): C 174.795 174.795 174.620 0.175 RESID 59 (N): CA 52.507 52.507 54.597 -2.090 RESID 59 (N): CB 38.962 38.962 39.466 -0.504 RESID 59 (N): H 8.794 8.794 8.820 -0.026 RESID 60 (D): N 119.744 119.744 118.903 0.841 RESID 60 (D): HA 4.863 4.863 4.741 0.122 RESID 60 (D): C 176.015 176.015 176.987 -0.972 RESID 60 (D): CA 53.097 53.097 52.901 0.196 RESID 60 (D): CB 42.949 42.949 43.185 -0.236 RESID 60 (D): H 7.857 7.857 7.471 0.386 RESID 61 (K): N 125.818 125.818 124.306 1.512 RESID 61 (K): HA 3.722 3.722 4.051 -0.329 RESID 61 (K): C 177.673 177.673 178.540 -0.867 RESID 61 (K): CA 59.632 59.632 59.193 0.439 RESID 61 (K): CB 31.518 31.518 32.063 -0.545 RESID 61 (K): H 8.904 8.904 8.650 0.254 RESID 62 (Q): N 118.918 118.918 119.943 -1.025 RESID 62 (Q): HA 4.105 4.105 4.232 -0.127 RESID 62 (Q): C 178.747 178.747 178.122 0.625 RESID 62 (Q): CA 58.301 58.301 58.285 0.016 RESID 62 (Q): CB 27.448 27.448 28.100 -0.652 RESID 62 (Q): H 8.434 8.434 7.918 0.516 RESID 63 (L): N 120.071 120.071 120.023 0.048 RESID 63 (L): HA 4.134 4.134 4.009 0.125 RESID 63 (L): C 178.552 178.552 178.981 -0.429 RESID 63 (L): CA 56.643 56.643 57.727 -1.084 RESID 63 (L): CB 40.894 40.894 41.592 -0.698 RESID 63 (L): H 7.671 7.671 8.152 -0.481 RESID 64 (L): N 117.705 117.705 120.471 -2.766 RESID 64 (L): HA 3.907 3.907 3.970 -0.063 RESID 64 (L): C 172.526 172.526 178.274 -5.748 RESID 64 (L): CA 57.778 57.778 58.264 -0.486 RESID 64 (L): CB 41.350 41.350 41.864 -0.514 RESID 64 (L): H 7.626 7.626 7.565 0.061 RESID 65 (K): N 118.311 118.311 119.275 -0.964 RESID 65 (K): HA 3.794 3.794 3.842 -0.048 RESID 65 (K): C 178.479 178.479 179.124 -0.645 RESID 65 (K): CA 60.226 60.226 60.154 0.072 RESID 65 (K): CB 32.266 32.266 32.224 0.042 RESID 65 (K): H 8.038 8.038 7.781 0.257 RESID 66 (E): N 119.362 119.362 118.179 1.183 RESID 66 (E): HA 4.026 4.026 4.008 0.018 RESID 66 (E): C 178.893 178.893 178.920 -0.027 RESID 66 (E): CA 59.119 59.119 58.918 0.201 RESID 66 (E): CB 29.262 29.262 29.153 0.109 RESID 66 (E): H 7.803 7.803 7.956 -0.153 RESID 67 (M): N 118.398 118.398 119.711 -1.313 RESID 67 (M): HA 3.948 3.948 4.106 -0.158 RESID 67 (M): C 177.527 177.527 178.487 -0.960 RESID 67 (M): CA 59.963 59.963 59.298 0.665 RESID 67 (M): CB 33.443 33.443 32.685 0.758 RESID 67 (M): H 8.394 8.394 7.756 0.638 RESID 68 (L): N 118.269 118.269 117.539 0.730 RESID 68 (L): HA 3.779 3.779 3.851 -0.072 RESID 68 (L): C 178.869 178.869 179.303 -0.434 RESID 68 (L): CA 57.941 57.941 57.449 0.492 RESID 68 (L): CB 40.875 40.875 41.124 -0.249 RESID 68 (L): H 8.471 8.471 7.878 0.593 RESID 69 (E): N 118.681 118.681 119.588 -0.907 RESID 69 (E): HA 4.055 4.055 4.104 -0.049 RESID 69 (E): C 179.063 179.063 179.211 -0.148 RESID 69 (E): CA 59.424 59.424 59.271 0.153 RESID 69 (E): CB 29.140 29.140 29.685 -0.545 RESID 69 (E): H 7.627 7.627 7.859 -0.232 RESID 70 (L): N 119.503 119.503 120.436 -0.933 RESID 70 (L): HA 4.161 4.161 4.052 0.109 RESID 70 (L): C 179.699 179.699 179.041 0.658 RESID 70 (L): CA 57.774 57.774 57.736 0.038 RESID 70 (L): CB 41.944 41.944 42.049 -0.105 RESID 70 (L): H 7.717 7.717 7.878 -0.161 RESID 71 (I): N 116.791 116.791 118.689 -1.898 RESID 71 (I): HA 3.737 3.737 3.534 0.203 RESID 71 (I): C 178.357 178.357 177.749 0.608 RESID 71 (I): CA 64.242 64.242 64.891 -0.649 RESID 71 (I): CB 37.901 37.901 37.669 0.233 RESID 71 (I): H 8.598 8.598 8.304 0.294 RESID 72 (S): N 116.517 116.517 115.438 1.079 RESID 72 (S): HA 4.365 4.365 4.169 0.196 RESID 72 (S): C 176.845 176.845 176.053 0.792 RESID 72 (S): CA 61.365 61.365 61.459 -0.094 RESID 72 (S): CB 62.780 62.780 63.130 -0.350 RESID 72 (S): H 8.023 8.023 7.892 0.131 RESID 73 (K): N 120.731 120.731 119.642 1.089 RESID 73 (K): HA 4.291 4.291 4.071 0.220 RESID 73 (K): C 177.771 177.771 178.431 -0.660 RESID 73 (K): CA 57.476 57.476 58.416 -0.939 RESID 73 (K): CB 32.146 32.146 32.362 -0.216 RESID 73 (K): H 7.723 7.723 7.568 0.155 RESID 74 (L): N 117.572 117.572 117.034 0.538 RESID 74 (L): HA 4.227 4.227 3.954 0.273 RESID 74 (L): C 177.332 177.332 177.510 -0.178 RESID 74 (L): CA 55.199 55.199 55.164 0.035 RESID 74 (L): CB 41.486 41.486 41.918 -0.432 RESID 74 (L): H 7.609 7.609 7.244 0.365 RESID 75 (G): N 105.991 105.991 105.420 0.571 RESID 75 (G): C 174.771 174.771 174.701 0.070 RESID 75 (G): CA 45.842 45.842 45.321 0.521 RESID 75 (G): H 7.925 7.925 7.685 0.240 RESID 76 (Y): N 118.452 118.452 118.378 0.074 RESID 76 (Y): HA 4.778 4.778 4.703 0.075 RESID 76 (Y): C 175.234 175.234 176.131 -0.897 RESID 76 (Y): CA 55.504 55.504 55.699 -0.195 RESID 76 (Y): CB 37.962 37.962 39.040 -1.078 RESID 76 (Y): H 7.366 7.366 7.350 0.016 RESID 77 (K): N 122.866 122.866 124.697 -1.831 RESID 77 (K): HA 4.548 4.548 4.380 0.168 RESID 77 (K): C 174.138 174.138 175.207 -1.069 RESID 77 (K): CA 55.070 55.070 55.331 -0.261 RESID 77 (K): CB 32.217 32.217 32.618 -0.401 RESID 77 (K): H 8.290 8.290 8.350 -0.060 RESID 78 (V): N 124.071 124.071 126.259 -2.188 RESID 78 (V): HA 5.166 5.166 5.043 0.123 RESID 78 (V): C 174.162 174.162 175.102 -0.940 RESID 78 (V): CA 60.229 60.229 61.052 -0.823 RESID 78 (V): CB 34.355 34.355 33.498 0.857 RESID 78 (V): H 7.830 7.830 8.317 -0.487 RESID 79 (F): N 126.174 126.174 124.883 1.291 RESID 79 (F): HA 4.567 4.567 4.598 -0.031 RESID 79 (F): C 173.357 173.357 174.335 -0.978 RESID 79 (F): CA 55.953 55.953 56.587 -0.634 RESID 79 (F): CB 40.184 40.184 40.255 -0.071 RESID 79 (F): H 8.374 8.374 8.223 0.151 RESID 80 (L): N 123.959 123.959 126.138 -2.179 RESID 80 (L): HA 5.546 5.546 5.350 0.196 RESID 80 (L): C 173.503 173.503 174.670 -1.167 RESID 80 (L): CA 53.998 53.998 53.057 0.941 RESID 80 (L): CB 45.667 45.667 45.059 0.608 RESID 80 (L): H 8.601 8.601 8.454 0.147 RESID 81 (L): N 126.694 126.694 128.785 -2.091 RESID 81 (L): HA 5.269 5.269 5.031 0.238 RESID 81 (L): C 173.649 173.649 174.449 -0.800 RESID 81 (L): CA 53.064 53.064 53.599 -0.535 RESID 81 (L): CB 45.777 45.777 45.004 0.773 RESID 81 (L): H 9.063 9.063 8.975 0.088 RESID 82 (L): N 124.888 124.888 127.843 -2.955 RESID 82 (L): HA 4.911 4.911 5.021 -0.110 RESID 82 (L): C 174.479 174.479 174.985 -0.506 RESID 82 (L): CA 53.135 53.135 53.803 -0.668 RESID 82 (L): CB 44.222 44.222 43.210 1.012 RESID 82 (L): H 8.864 8.864 8.146 0.718 RESID 83 (Q): N 122.153 122.153 125.055 -2.902 RESID 83 (Q): HA 5.260 5.260 5.172 0.088 RESID 83 (Q): C 174.333 174.333 174.705 -0.372 RESID 83 (Q): CA 54.586 54.586 54.042 0.544 RESID 83 (Q): CB 29.870 29.870 30.997 -1.127 RESID 83 (Q): H 8.437 8.437 8.811 -0.374 RESID 84 (D): N 124.451 124.451 126.681 -2.230 RESID 84 (D): HA 4.502 4.502 5.589 -1.087 RESID 84 (D): C 174.308 174.308 176.291 -1.983 RESID 84 (D): CA 54.015 54.015 52.743 1.272 RESID 84 (D): CB 43.771 43.771 45.382 -1.611 RESID 84 (D): H 8.205 8.205 8.105 0.100 RESID 85 (Q): N 120.202 120.202 118.394 1.808 RESID 85 (Q): HA 4.334 4.334 4.370 -0.036 RESID 85 (Q): C 175.431 175.431 175.401 0.030 RESID 85 (Q): CA 56.595 56.595 57.211 -0.616 RESID 85 (Q): CB 29.334 29.334 29.879 -0.545 RESID 85 (Q): H 8.617 8.617 8.670 -0.053 RESID 86 (D): N 120.508 120.508 118.986 1.522 RESID 86 (D): HA 4.685 4.685 4.777 -0.092 RESID 86 (D): C 175.747 175.747 176.317 -0.570 RESID 86 (D): CA 53.512 53.512 52.936 0.576 RESID 86 (D): CB 40.957 40.957 42.349 -1.393 RESID 86 (D): H 8.691 8.691 7.981 0.710 RESID 87 (E): N 123.604 123.604 124.149 -0.545 RESID 87 (E): HA 4.035 4.035 4.140 -0.105 RESID 87 (E): C 177.771 177.771 178.111 -0.340 RESID 87 (E): CA 58.522 58.522 58.946 -0.424 RESID 87 (E): CB 29.575 29.575 29.915 -0.340 RESID 87 (E): H 8.642 8.642 8.981 -0.339 RESID 88 (N): N 118.838 118.838 118.919 -0.081 RESID 88 (N): HA 4.561 4.561 4.535 0.026 RESID 88 (N): C 177.089 177.089 177.769 -0.680 RESID 88 (N): CA 55.642 55.642 56.393 -0.751 RESID 88 (N): CB 38.166 38.166 38.456 -0.290 RESID 88 (N): H 8.527 8.527 8.039 0.488 RESID 89 (E): N 120.947 120.947 120.594 0.353 RESID 89 (E): HA 4.147 4.147 4.190 -0.043 RESID 89 (E): C 178.357 178.357 178.908 -0.551 RESID 89 (E): CA 58.251 58.251 58.680 -0.429 RESID 89 (E): CB 29.244 29.244 29.705 -0.461 RESID 89 (E): H 8.221 8.221 8.150 0.071 RESID 90 (L): N 119.582 119.582 122.317 -2.735 RESID 90 (L): HA 4.205 4.205 4.150 0.055 RESID 90 (L): C 177.917 177.917 178.784 -0.867 RESID 90 (L): CA 56.944 56.944 58.105 -1.161 RESID 90 (L): CB 42.456 42.456 41.916 0.540 RESID 90 (L): H 8.047 8.047 7.865 0.182 RESID 91 (E): N 119.029 119.029 118.295 0.734 RESID 91 (E): HA 4.073 4.073 4.071 0.002 RESID 91 (E): C 178.284 178.284 178.831 -0.547 RESID 91 (E): CA 59.129 59.129 59.202 -0.073 RESID 91 (E): CB 28.970 28.970 29.183 -0.213 RESID 91 (E): H 7.940 7.940 8.107 -0.167 RESID 92 (E): N 118.667 118.667 119.879 -1.212 RESID 92 (E): HA 4.032 4.032 4.061 -0.029 RESID 92 (E): C 178.103 178.103 178.982 -0.879 RESID 92 (E): CA 59.252 59.252 59.391 -0.139 RESID 92 (E): CB 28.932 28.932 29.623 -0.692 RESID 92 (E): H 8.088 8.088 8.002 0.086 RESID 93 (F): N 120.118 120.118 118.520 1.598 RESID 93 (F): HA 4.340 4.340 4.372 -0.032 RESID 93 (F): C 176.894 176.894 177.251 -0.357 RESID 93 (F): CA 60.445 60.445 59.674 0.771 RESID 93 (F): CB 38.987 38.987 39.684 -0.697 RESID 93 (F): H 8.103 8.103 7.916 0.187 RESID 94 (K): N 118.941 118.941 121.313 -2.372 RESID 94 (K): HA 3.617 3.617 3.744 -0.127 RESID 94 (K): C 177.600 177.600 178.413 -0.813 RESID 94 (K): CA 60.076 60.076 60.024 0.052 RESID 94 (K): CB 32.465 32.465 32.516 -0.051 RESID 94 (K): H 8.606 8.606 8.002 0.604 RESID 95 (R): N 117.194 117.194 116.897 0.297 RESID 95 (R): HA 4.150 4.150 4.071 0.079 RESID 95 (R): C 179.404 179.404 178.405 0.999 RESID 95 (R): CA 59.103 59.103 59.022 0.081 RESID 95 (R): CB 29.819 29.819 29.846 -0.027 RESID 95 (R): H 8.159 8.159 8.157 0.002 RESID 96 (K): N 119.582 119.582 119.515 0.067 RESID 96 (K): HA 4.065 4.065 4.045 0.020 RESID 96 (K): C 179.034 179.034 178.340 0.694 RESID 96 (K): CA 58.934 58.934 59.025 -0.091 RESID 96 (K): CB 32.069 32.069 31.997 0.072 RESID 96 (K): H 7.786 7.786 7.682 0.104 RESID 97 (I): N 118.550 118.550 118.088 0.462 RESID 97 (I): HA 3.938 3.938 4.166 -0.228 RESID 97 (I): C 178.284 178.284 178.084 0.200 RESID 97 (I): CA 62.569 62.569 63.599 -1.030 RESID 97 (I): CB 37.206 37.206 38.360 -1.154 RESID 97 (I): H 7.831 7.831 7.463 0.368 RESID 98 (E): N 121.984 121.984 120.882 1.102 RESID 98 (E): HA 4.336 4.336 4.352 -0.016 RESID 98 (E): C 180.040 180.040 179.332 0.708 RESID 98 (E): CA 58.950 58.950 58.863 0.087 RESID 98 (E): CB 29.435 29.435 29.341 0.094 RESID 98 (E): H 8.670 8.670 8.307 0.363 RESID 99 (S): N 115.499 115.499 115.319 0.180 RESID 99 (S): HA 4.343 4.343 4.298 0.045 RESID 99 (S): C 174.820 174.820 175.763 -0.943 RESID 99 (S): CA 60.410 60.410 60.402 0.008 RESID 99 (S): CB 62.680 62.680 63.193 -0.513 RESID 99 (S): H 8.099 8.099 7.686 0.413 RESID 100 (Q): N 119.301 119.301 118.598 0.703 RESID 100 (Q): HA 4.310 4.310 4.238 0.072 RESID 100 (Q): C 175.857 175.857 175.887 -0.030 RESID 100 (Q): CA 55.926 55.926 55.622 0.304 RESID 100 (Q): CB 29.212 29.212 29.017 0.195 RESID 100 (Q): H 7.623 7.623 7.303 0.320 RESID 101 (G): N 105.765 105.765 106.078 -0.313 RESID 101 (G): C 173.748 173.748 173.797 -0.049 RESID 101 (G): CA 45.203 45.203 44.632 0.571 RESID 101 (G): H 7.945 7.945 7.509 0.436 RESID 102 (Y): N 117.993 117.993 118.133 -0.140 RESID 102 (Y): HA 4.672 4.672 4.529 0.143 RESID 102 (Y): C 174.747 174.747 174.893 -0.146 RESID 102 (Y): CA 56.254 56.254 56.326 -0.072 RESID 102 (Y): CB 39.048 39.048 40.735 -1.687 RESID 102 (Y): H 6.890 6.890 7.319 -0.429 RESID 103 (E): N 122.864 122.864 124.308 -1.444 RESID 103 (E): HA 4.507 4.507 4.447 0.060 RESID 103 (E): C 174.162 174.162 174.801 -0.639 RESID 103 (E): CA 56.384 56.384 55.841 0.543 RESID 103 (E): CB 30.371 30.371 29.421 0.950 RESID 103 (E): H 8.318 8.318 8.585 -0.267 RESID 104 (V): N 124.342 124.342 125.744 -1.402 RESID 104 (V): HA 5.228 5.228 5.287 -0.059 RESID 104 (V): C 174.235 174.235 175.933 -1.698 RESID 104 (V): CA 59.280 59.280 60.533 -1.253 RESID 104 (V): CB 34.167 34.167 34.065 0.102 RESID 104 (V): H 8.651 8.651 7.988 0.663 RESID 105 (R): N 124.856 124.856 126.217 -1.361 RESID 105 (R): HA 4.915 4.915 4.789 0.126 RESID 105 (R): C 173.917 173.917 175.229 -1.312 RESID 105 (R): CA 52.465 52.465 53.607 -1.142 RESID 105 (R): CB 32.955 32.955 34.455 -1.500 RESID 105 (R): H 8.705 8.705 8.415 0.290 RESID 106 (K): N 121.499 121.499 122.356 -0.857 RESID 106 (K): HA 5.578 5.578 4.612 0.966 RESID 106 (K): C 174.820 174.820 175.861 -1.041 RESID 106 (K): CA 53.868 53.868 56.145 -2.277 RESID 106 (K): CB 35.299 35.299 33.732 1.567 RESID 106 (K): H 8.807 8.807 8.479 0.328 RESID 107 (V): N 118.792 118.792 122.393 -3.601 RESID 107 (V): HA 4.615 4.615 4.531 0.084 RESID 107 (V): C 173.332 173.332 174.559 -1.227 RESID 107 (V): CA 60.222 60.222 60.566 -0.344 RESID 107 (V): CB 35.234 35.234 34.958 0.276 RESID 107 (V): H 8.555 8.555 8.104 0.451 RESID 108 (T): N 114.072 114.072 115.206 -1.134 RESID 108 (T): HA 4.781 4.781 5.006 -0.225 RESID 108 (T): C 174.625 174.625 174.251 0.374 RESID 108 (T): CA 62.221 62.221 60.949 1.272 RESID 108 (T): CB 69.975 69.975 70.152 -0.177 RESID 108 (T): H 8.604 8.604 8.368 0.236 RESID 109 (D): N 122.574 122.574 123.922 -1.348 RESID 109 (D): HA 4.738 4.738 4.697 0.041 RESID 109 (D): C 175.796 175.796 177.298 -1.502 RESID 109 (D): CA 53.849 53.849 54.088 -0.239 RESID 109 (D): CB 43.688 43.688 41.904 1.784 RESID 109 (D): H 8.036 8.036 7.947 0.089 RESID 110 (D): N 122.852 122.852 123.456 -0.604 RESID 110 (D): HA 4.095 4.095 4.318 -0.223 RESID 110 (D): C 177.527 177.527 177.844 -0.317 RESID 110 (D): CA 57.388 57.388 57.404 -0.016 RESID 110 (D): CB 40.301 40.301 40.736 -0.435 RESID 110 (D): H 8.696 8.696 8.834 -0.138 RESID 111 (E): N 119.144 119.144 119.306 -0.162 RESID 111 (E): HA 3.988 3.988 4.072 -0.084 RESID 111 (E): C 179.942 179.942 178.775 1.167 RESID 111 (E): CA 59.357 59.357 59.329 0.028 RESID 111 (E): CB 28.496 28.496 29.461 -0.965 RESID 111 (E): H 8.213 8.213 8.635 -0.422 RESID 112 (E): N 121.400 121.400 119.192 2.208 RESID 112 (E): HA 3.997 3.997 4.026 -0.029 RESID 112 (E): C 178.430 178.430 178.504 -0.074 RESID 112 (E): CA 58.749 58.749 58.720 0.029 RESID 112 (E): CB 29.194 29.194 28.708 0.486 RESID 112 (E): H 8.234 8.234 8.316 -0.082 RESID 113 (A): N 120.316 120.316 122.285 -1.969 RESID 113 (A): HA 3.800 3.800 4.019 -0.219 RESID 113 (A): C 178.430 178.430 179.782 -1.352 RESID 113 (A): CA 55.382 55.382 55.135 0.247 RESID 113 (A): CB 18.602 18.602 18.100 0.502 RESID 113 (A): H 8.118 8.118 7.793 0.325 RESID 114 (L): N 116.901 116.901 117.294 -0.393 RESID 114 (L): HA 3.713 3.713 3.841 -0.128 RESID 114 (L): C 178.431 178.431 179.373 -0.942 RESID 114 (L): CA 57.675 57.675 57.460 0.215 RESID 114 (L): CB 40.936 40.936 41.355 -0.419 RESID 114 (L): H 7.743 7.743 7.543 0.200 RESID 115 (K): N 119.066 119.066 118.949 0.117 RESID 115 (K): HA 3.800 3.800 3.960 -0.160 RESID 115 (K): C 179.404 179.404 179.055 0.349 RESID 115 (K): CA 59.883 59.883 59.561 0.322 RESID 115 (K): CB 32.178 32.178 32.348 -0.170 RESID 115 (K): H 7.617 7.617 7.317 0.300 RESID 116 (I): N 120.613 120.613 119.554 1.059 RESID 116 (I): HA 3.460 3.460 3.630 -0.170 RESID 116 (I): C 177.016 177.016 177.785 -0.769 RESID 116 (I): CA 64.122 64.122 62.947 1.175 RESID 116 (I): CB 36.323 36.323 36.233 0.090 RESID 116 (I): H 8.004 8.004 8.159 -0.154 RESID 117 (V): N 120.234 120.234 120.862 -0.628 RESID 117 (V): HA 3.260 3.260 3.609 -0.349 RESID 117 (V): C 177.746 177.746 178.164 -0.418 RESID 117 (V): CA 67.505 67.505 67.021 0.484 RESID 117 (V): CB 30.753 30.753 30.549 0.204 RESID 117 (V): H 8.121 8.121 8.083 0.038 RESID 118 (R): N 118.415 118.415 117.728 0.687 RESID 118 (R): HA 3.893 3.893 3.958 -0.065 RESID 118 (R): C 178.966 178.966 178.949 0.017 RESID 118 (R): CA 60.169 60.169 59.438 0.731 RESID 118 (R): CB 29.702 29.702 29.810 -0.108 RESID 118 (R): H 8.026 8.026 7.336 0.690 RESID 119 (E): N 122.419 122.419 120.350 2.069 RESID 119 (E): HA 4.027 4.027 4.032 -0.005 RESID 119 (E): C 179.429 179.429 178.772 0.657 RESID 119 (E): CA 59.530 59.530 59.017 0.513 RESID 119 (E): CB 28.961 28.961 29.063 -0.102 RESID 119 (E): H 7.918 7.918 7.650 0.268 RESID 120 (F): N 119.597 119.597 119.550 0.047 RESID 120 (F): HA 4.022 4.022 4.051 -0.029 RESID 120 (F): C 177.698 177.698 178.134 -0.436 RESID 120 (F): CA 56.868 56.868 59.960 -3.092 RESID 120 (F): CB 36.753 36.753 38.242 -1.489 RESID 120 (F): H 8.826 8.826 7.990 0.836 RESID 121 (M): N 116.596 116.596 116.992 -0.396 RESID 121 (M): HA 3.931 3.931 3.947 -0.016 RESID 121 (M): C 179.577 179.577 178.456 1.121 RESID 121 (M): CA 59.785 59.785 58.574 1.211 RESID 121 (M): CB 33.643 33.643 32.024 1.619 RESID 121 (M): H 8.317 8.317 8.435 -0.118 RESID 122 (Q): N 120.565 120.565 120.708 -0.143 RESID 122 (Q): HA 4.135 4.135 3.923 0.212 RESID 122 (Q): C 178.893 178.893 177.944 0.949 RESID 122 (Q): CA 58.745 58.745 59.277 -0.532 RESID 122 (Q): CB 28.020 28.020 28.592 -0.572 RESID 122 (Q): H 8.054 8.054 7.858 0.196 RESID 123 (K): N 121.605 121.605 119.316 2.289 RESID 123 (K): HA 4.025 4.025 3.980 0.045 RESID 123 (K): C 179.307 179.307 178.842 0.465 RESID 123 (K): CA 59.243 59.243 58.877 0.366 RESID 123 (K): CB 32.306 32.306 32.178 0.128 RESID 123 (K): H 8.400 8.400 7.979 0.421 RESID 124 (A): N 121.873 121.873 121.179 0.694 RESID 124 (A): HA 4.144 4.144 4.196 -0.052 RESID 124 (A): C 179.112 179.112 179.639 -0.527 RESID 124 (A): CA 54.652 54.652 54.775 -0.123 RESID 124 (A): CB 18.934 18.934 18.147 0.787 RESID 124 (A): H 8.601 8.601 7.579 1.022 RESID 125 (G): N 104.755 104.755 105.639 -0.884 RESID 125 (G): C 175.553 175.553 176.434 -0.881 RESID 125 (G): CA 46.291 46.291 46.869 -0.578 RESID 125 (G): H 7.949 7.949 8.058 -0.109 RESID 126 (S): N 116.080 116.080 117.098 -1.018 RESID 126 (S): HA 4.447 4.447 4.305 0.142 RESID 126 (S): C 175.504 175.504 175.846 -0.342 RESID 126 (S): CA 59.965 59.965 60.916 -0.951 RESID 126 (S): CB 63.460 63.460 63.171 0.289 RESID 126 (S): H 7.861 7.861 7.675 0.186 RESID 127 (L): N 122.372 122.372 120.510 1.862 RESID 127 (L): HA 4.282 4.282 4.165 0.117 RESID 127 (L): C 177.990 177.990 177.726 0.264 RESID 127 (L): CA 56.217 56.217 56.072 0.145 RESID 127 (L): CB 42.073 42.073 42.011 0.062 RESID 127 (L): H 7.882 7.882 7.502 0.380 RESID 128 (E): N 119.775 119.775 119.808 -0.033 RESID 128 (E): HA 3.908 3.908 3.661 0.247 RESID 128 (E): CA 57.611 57.611 57.854 -0.243 RESID 128 (E): CB 29.830 29.830 30.151 -0.322 RESID 128 (E): H 8.084 8.084 7.816 0.268 RESID 131 (H): N 125.272 125.272 125.052 0.220 RESID 131 (H): H 8.059 8.059 8.042 0.017 N HA C CA CB H RESID 4 (L): 1.344 0.310 -1.114 0.130 0.074 1.050 RESID 5 (I): 0.148 0.157 -1.410 1.466 2.272 0.383 RESID 6 (L): -0.742 0.180 -0.263 -0.230 0.869 1.000 RESID 7 (I): -5.296 0.445 -0.136 -2.147 -0.752 0.070 RESID 8 (N): -0.636 0.556 2.967 -1.161 0.762 -0.314 RESID 9 (T): -2.270 -0.427 -5.005 1.112 -3.873 -0.171 RESID 10 (N): -0.658 0.394 -0.686 -3.254 0.240 -0.127 RESID 11 (N): 2.663 -0.225 -0.641 -0.098 -2.019 0.764 RESID 12 (D): 0.760 -0.123 0.489 -0.207 0.197 -0.345 RESID 13 (E): -0.969 0.034 0.034 -0.553 -0.966 0.110 RESID 14 (L): 3.261 -0.127 -0.917 -0.002 -0.816 -0.058 RESID 15 (I): -0.379 -0.294 -0.666 0.858 -0.123 0.715 RESID 16 (K): -0.562 -0.141 0.556 0.781 0.200 -0.205 RESID 17 (K): -1.172 -0.103 0.407 0.411 0.519 -0.033 RESID 18 (I): 0.473 -0.269 -0.811 0.517 -0.111 0.824 RESID 19 (K): -0.890 -0.285 -1.369 1.032 0.253 0.386 RESID 20 (K): -2.925 -0.075 -0.765 0.009 -0.025 -0.176 RESID 21 (E): 0.263 -0.091 0.525 -0.320 -0.093 -0.362 RESID 22 (V): -2.382 -0.369 ----- -0.150 -3.288 0.368 RESID 24 (N): ----- 0.021 ----- 4.211 -0.495 ----- RESID 25 (Q): ----- 0.021 -0.240 ----- -0.137 ----- RESID 26 (G): -1.161 ----- 0.053 0.008 ----- 0.338 RESID 27 (Y): -0.822 -0.225 -1.191 0.417 0.261 0.082 RESID 28 (Q): -4.960 0.299 -0.995 -1.537 2.077 -0.284 RESID 29 (V): -2.452 1.047 -0.259 -1.768 0.824 0.371 RESID 30 (R): -1.097 -0.014 -0.822 0.084 -1.248 0.203 RESID 31 (D): 1.713 -0.044 0.904 0.477 -1.189 0.143 RESID 32 (V): -1.086 0.012 -1.309 -0.092 1.092 0.313 RESID 33 (N): -2.338 0.323 -0.604 -1.463 1.950 0.637 RESID 34 (D): -0.571 -0.089 -0.406 0.997 -0.606 -0.133 RESID 35 (S): -1.668 -0.117 -0.099 0.315 -0.443 0.201 RESID 36 (D): 4.677 0.093 0.807 -0.176 -0.433 0.159 RESID 37 (E): 3.000 -0.007 -0.281 0.282 0.672 0.871 RESID 38 (L): -2.555 -0.087 -0.349 0.391 -0.839 0.179 RESID 39 (K): 0.403 -0.113 0.010 0.344 -0.147 0.076 RESID 40 (K): -0.585 -0.091 0.342 0.618 0.242 -0.261 RESID 41 (E): 0.734 0.065 0.579 -0.093 -0.917 0.917 RESID 42 (M): 0.254 0.077 0.718 0.231 -0.253 0.524 RESID 43 (K): 0.563 0.089 -0.695 -0.131 -0.066 -0.409 RESID 44 (K): 0.428 -0.285 1.168 1.567 0.153 0.108 RESID 45 (L): -0.358 0.054 -0.477 -0.130 -0.175 0.392 RESID 46 (A): -1.567 0.032 -0.221 -0.373 0.245 0.112 RESID 47 (E): -1.044 0.009 0.289 0.014 0.481 -0.097 RESID 48 (E): 1.073 -0.157 -1.894 0.209 -1.830 0.175 RESID 49 (K): 0.984 -0.157 -0.267 0.666 -0.110 0.096 RESID 50 (N): -2.064 -0.021 0.748 0.999 -0.463 0.740 RESID 51 (F): 1.679 0.218 ----- 1.777 1.915 -0.075 RESID 52 (E): ----- 0.032 -2.894 0.932 4.096 ----- RESID 53 (K): -7.089 0.192 -0.908 -0.526 -0.577 -0.594 RESID 54 (I): 0.807 0.253 -2.144 0.790 4.254 0.768 RESID 55 (L): -0.081 0.844 -0.598 -0.824 1.065 0.953 RESID 56 (I): -0.399 0.060 -1.116 0.583 0.380 0.738 RESID 57 (I): -0.339 0.015 0.001 -0.821 -1.621 -0.092 RESID 58 (S): -2.418 0.086 -0.012 0.120 1.895 0.444 RESID 59 (N): -3.398 -0.067 0.175 -2.090 -0.504 -0.026 RESID 60 (D): 0.841 0.122 -0.972 0.196 -0.236 0.386 RESID 61 (K): 1.512 -0.329 -0.867 0.439 -0.545 0.254 RESID 62 (Q): -1.025 -0.127 0.625 0.016 -0.652 0.516 RESID 63 (L): 0.048 0.125 -0.429 -1.084 -0.698 -0.481 RESID 64 (L): -2.766 -0.063 -5.748 -0.486 -0.514 0.061 RESID 65 (K): -0.964 -0.048 -0.645 0.072 0.042 0.257 RESID 66 (E): 1.183 0.018 -0.027 0.201 0.109 -0.153 RESID 67 (M): -1.313 -0.158 -0.960 0.665 0.758 0.638 RESID 68 (L): 0.730 -0.072 -0.434 0.492 -0.249 0.593 RESID 69 (E): -0.907 -0.049 -0.148 0.153 -0.545 -0.232 RESID 70 (L): -0.933 0.109 0.658 0.038 -0.105 -0.161 RESID 71 (I): -1.898 0.203 0.608 -0.649 0.233 0.294 RESID 72 (S): 1.079 0.196 0.792 -0.094 -0.350 0.131 RESID 73 (K): 1.089 0.220 -0.660 -0.939 -0.216 0.155 RESID 74 (L): 0.538 0.273 -0.178 0.035 -0.432 0.365 RESID 75 (G): 0.571 ----- 0.070 0.521 ----- 0.240 RESID 76 (Y): 0.074 0.075 -0.897 -0.195 -1.078 0.016 RESID 77 (K): -1.831 0.168 -1.069 -0.261 -0.401 -0.060 RESID 78 (V): -2.188 0.123 -0.940 -0.823 0.857 -0.487 RESID 79 (F): 1.291 -0.031 -0.978 -0.634 -0.071 0.151 RESID 80 (L): -2.179 0.196 -1.167 0.941 0.608 0.147 RESID 81 (L): -2.091 0.238 -0.800 -0.535 0.773 0.088 RESID 82 (L): -2.955 -0.110 -0.506 -0.668 1.012 0.718 RESID 83 (Q): -2.902 0.088 -0.372 0.544 -1.127 -0.374 RESID 84 (D): -2.230 -1.087 -1.983 1.272 -1.611 0.100 RESID 85 (Q): 1.808 -0.036 0.030 -0.616 -0.545 -0.053 RESID 86 (D): 1.522 -0.092 -0.570 0.576 -1.393 0.710 RESID 87 (E): -0.545 -0.105 -0.340 -0.424 -0.340 -0.339 RESID 88 (N): -0.081 0.026 -0.680 -0.751 -0.290 0.488 RESID 89 (E): 0.353 -0.043 -0.551 -0.429 -0.461 0.071 RESID 90 (L): -2.735 0.055 -0.867 -1.161 0.540 0.182 RESID 91 (E): 0.734 0.002 -0.547 -0.073 -0.213 -0.167 RESID 92 (E): -1.212 -0.029 -0.879 -0.139 -0.692 0.086 RESID 93 (F): 1.598 -0.032 -0.357 0.771 -0.697 0.187 RESID 94 (K): -2.372 -0.127 -0.813 0.052 -0.051 0.604 RESID 95 (R): 0.297 0.079 0.999 0.081 -0.027 0.002 RESID 96 (K): 0.067 0.020 0.694 -0.091 0.072 0.104 RESID 97 (I): 0.462 -0.228 0.200 -1.030 -1.154 0.368 RESID 98 (E): 1.102 -0.016 0.708 0.087 0.094 0.363 RESID 99 (S): 0.180 0.045 -0.943 0.008 -0.513 0.413 RESID 100 (Q): 0.703 0.072 -0.030 0.304 0.195 0.320 RESID 101 (G): -0.313 ----- -0.049 0.571 ----- 0.436 RESID 102 (Y): -0.140 0.143 -0.146 -0.072 -1.687 -0.429 RESID 103 (E): -1.444 0.060 -0.639 0.543 0.950 -0.267 RESID 104 (V): -1.402 -0.059 -1.698 -1.253 0.102 0.663 RESID 105 (R): -1.361 0.126 -1.312 -1.142 -1.500 0.290 RESID 106 (K): -0.857 0.966 -1.041 -2.277 1.567 0.328 RESID 107 (V): -3.601 0.084 -1.227 -0.344 0.276 0.451 RESID 108 (T): -1.134 -0.225 0.374 1.272 -0.177 0.236 RESID 109 (D): -1.348 0.041 -1.502 -0.239 1.784 0.089 RESID 110 (D): -0.604 -0.223 -0.317 -0.016 -0.435 -0.138 RESID 111 (E): -0.162 -0.084 1.167 0.028 -0.965 -0.422 RESID 112 (E): 2.208 -0.029 -0.074 0.029 0.486 -0.082 RESID 113 (A): -1.969 -0.219 -1.352 0.247 0.502 0.325 RESID 114 (L): -0.393 -0.128 -0.942 0.215 -0.419 0.200 RESID 115 (K): 0.117 -0.160 0.349 0.322 -0.170 0.300 RESID 116 (I): 1.059 -0.170 -0.769 1.175 0.090 -0.154 RESID 117 (V): -0.628 -0.349 -0.418 0.484 0.204 0.038 RESID 118 (R): 0.687 -0.065 0.017 0.731 -0.108 0.690 RESID 119 (E): 2.069 -0.005 0.657 0.513 -0.102 0.268 RESID 120 (F): 0.047 -0.029 -0.436 -3.092 -1.489 0.836 RESID 121 (M): -0.396 -0.016 1.121 1.211 1.619 -0.118 RESID 122 (Q): -0.143 0.212 0.949 -0.532 -0.572 0.196 RESID 123 (K): 2.289 0.045 0.465 0.366 0.128 0.421 RESID 124 (A): 0.694 -0.052 -0.527 -0.123 0.787 1.022 RESID 125 (G): -0.884 ----- -0.881 -0.578 ----- -0.109 RESID 126 (S): -1.018 0.142 -0.342 -0.951 0.289 0.186 RESID 127 (L): 1.862 0.117 0.264 0.145 0.062 0.380 RESID 128 (E): -0.033 0.247 ----- -0.243 -0.322 0.268 RESID 131 (H): 0.220 ----- ----- ----- ----- 0.017 DATA CS_STAT_INFO N RMS: 1.767 ppm Count: 122 Average Difference: 0.440 +/- 1.718 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 129 Average Difference: -0.040 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 1.111 ppm Count: 121 Average Difference: 0.422 +/- 1.032 ppm DATA CS_STAT_INFO CA RMS: 0.924 ppm Count: 124 Average Difference: 0.025 +/- 0.928 ppm DATA CS_STAT_INFO CB RMS: 1.084 ppm Count: 121 Average Difference: 0.046 +/- 1.087 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 123 Average Difference: -0.195 +/- 0.363 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (I): HA 4.826 4.826 5.085 -0.259 RESID 3 (I): C 173.405 173.405 174.882 -1.477 RESID 3 (I): CA 59.556 59.556 60.070 -0.514 RESID 3 (I): CB 40.508 40.508 40.063 0.445 RESID 3 (I): H 8.444 8.444 8.600 -0.156 RESID 4 (L): N 127.785 127.785 127.601 0.184 RESID 4 (L): HA 5.459 5.459 5.454 0.005 RESID 4 (L): C 174.832 174.832 176.106 -1.274 RESID 4 (L): CA 53.341 53.341 53.279 0.062 RESID 4 (L): CB 45.313 45.313 45.028 0.285 RESID 4 (L): H 9.081 9.081 8.874 0.207 RESID 5 (I): N 123.010 123.010 124.299 -1.289 RESID 5 (I): HA 4.833 4.833 4.462 0.371 RESID 5 (I): C 173.357 173.357 174.700 -1.343 RESID 5 (I): CA 60.544 60.544 59.148 1.397 RESID 5 (I): CB 39.532 39.532 36.550 2.982 RESID 5 (I): H 8.765 8.765 8.648 0.117 RESID 6 (L): N 129.320 129.320 130.280 -0.960 RESID 6 (L): HA 5.346 5.346 5.069 0.277 RESID 6 (L): C 174.795 174.795 175.030 -0.235 RESID 6 (L): CA 53.000 53.000 53.356 -0.356 RESID 6 (L): CB 44.528 44.528 43.247 1.281 RESID 6 (L): H 9.235 9.235 8.462 0.773 RESID 7 (I): N 120.746 120.746 126.323 -5.577 RESID 7 (I): HA 5.181 5.181 4.456 0.725 RESID 7 (I): C 173.819 173.819 173.798 0.021 RESID 7 (I): CA 58.215 58.215 60.356 -2.141 RESID 7 (I): CB 40.154 40.154 40.648 -0.494 RESID 7 (I): H 8.931 8.931 9.056 -0.125 RESID 8 (N): N 125.539 125.539 126.696 -1.157 RESID 8 (N): HA 5.902 5.902 5.765 0.137 RESID 8 (N): C 176.478 176.478 174.179 2.299 RESID 8 (N): CA 51.104 51.104 52.074 -0.970 RESID 8 (N): CB 42.582 42.582 41.658 0.924 RESID 8 (N): H 8.634 8.634 9.071 -0.437 RESID 9 (T): N 118.493 118.493 119.199 -0.706 RESID 9 (T): HA 4.739 4.739 5.047 -0.308 RESID 9 (T): C 170.114 170.114 174.018 -3.904 RESID 9 (T): CA 60.689 60.689 59.824 0.865 RESID 9 (T): CB 67.766 67.766 71.630 -3.864 RESID 9 (T): H 8.044 8.044 8.451 -0.407 RESID 10 (N): N 123.266 123.266 125.180 -1.914 RESID 10 (N): HA 4.967 4.967 4.652 0.315 RESID 10 (N): C 174.601 174.601 175.113 -0.512 RESID 10 (N): CA 51.844 51.844 54.428 -2.584 RESID 10 (N): CB 39.316 39.316 39.393 -0.077 RESID 10 (N): H 8.440 8.440 8.812 -0.372 RESID 11 (N): N 120.920 120.920 118.467 2.453 RESID 11 (N): HA 4.693 4.693 4.895 -0.202 RESID 11 (N): C 174.333 174.333 175.368 -1.035 RESID 11 (N): CA 52.436 52.436 52.642 -0.206 RESID 11 (N): CB 38.349 38.349 39.169 -0.820 RESID 11 (N): H 8.366 8.366 7.954 0.412 RESID 12 (D): N 126.315 126.315 123.724 2.591 RESID 12 (D): HA 4.273 4.273 4.299 -0.026 RESID 12 (D): C 178.089 178.089 177.268 0.821 RESID 12 (D): CA 57.608 57.608 57.654 -0.046 RESID 12 (D): CB 41.161 41.161 40.883 0.279 RESID 12 (D): H 8.586 8.586 8.961 -0.375 RESID 13 (E): N 119.325 119.325 119.918 -0.593 RESID 13 (E): HA 4.026 4.026 4.045 -0.019 RESID 13 (E): C 178.893 178.893 178.496 0.397 RESID 13 (E): CA 59.006 59.006 59.105 -0.098 RESID 13 (E): CB 28.709 28.709 29.379 -0.670 RESID 13 (E): H 8.289 8.289 8.424 -0.135 RESID 14 (L): N 121.683 121.683 118.642 3.041 RESID 14 (L): HA 3.985 3.985 4.125 -0.140 RESID 14 (L): C 178.309 178.309 179.001 -0.692 RESID 14 (L): CA 57.261 57.261 56.831 0.430 RESID 14 (L): CB 40.105 40.105 40.812 -0.707 RESID 14 (L): H 7.577 7.577 7.534 0.043 RESID 15 (I): N 119.483 119.483 119.655 -0.172 RESID 15 (I): HA 3.219 3.219 3.535 -0.316 RESID 15 (I): C 177.138 177.138 177.699 -0.561 RESID 15 (I): CA 66.590 66.590 65.537 1.053 RESID 15 (I): CB 37.424 37.424 37.464 -0.040 RESID 15 (I): H 8.238 8.238 7.376 0.862 RESID 16 (K): N 117.596 117.596 119.079 -1.483 RESID 16 (K): HA 3.843 3.843 3.979 -0.136 RESID 16 (K): C 179.577 179.577 179.061 0.516 RESID 16 (K): CA 60.169 60.169 59.416 0.753 RESID 16 (K): CB 32.164 32.164 32.017 0.147 RESID 16 (K): H 7.604 7.604 7.540 0.064 RESID 17 (K): N 118.832 118.832 119.629 -0.797 RESID 17 (K): HA 3.992 3.992 4.108 -0.116 RESID 17 (K): C 179.380 179.380 178.972 0.408 RESID 17 (K): CA 59.840 59.840 59.353 0.487 RESID 17 (K): CB 33.065 33.065 32.507 0.558 RESID 17 (K): H 7.583 7.583 7.652 -0.069 RESID 18 (I): N 120.961 120.961 120.334 0.627 RESID 18 (I): HA 3.372 3.372 3.585 -0.213 RESID 18 (I): C 176.967 176.967 177.713 -0.746 RESID 18 (I): CA 65.474 65.474 65.462 0.012 RESID 18 (I): CB 37.556 37.556 37.680 -0.124 RESID 18 (I): H 8.785 8.785 7.957 0.828 RESID 19 (K): N 118.324 118.324 119.137 -0.813 RESID 19 (K): HA 3.680 3.680 3.876 -0.196 RESID 19 (K): C 177.746 177.746 179.099 -1.353 RESID 19 (K): CA 60.853 60.853 60.010 0.843 RESID 19 (K): CB 32.326 32.326 32.120 0.206 RESID 19 (K): H 8.532 8.532 7.869 0.663 RESID 20 (K): N 116.284 116.284 118.637 -2.353 RESID 20 (K): HA 4.087 4.087 4.148 -0.061 RESID 20 (K): C 178.406 178.406 179.056 -0.650 RESID 20 (K): CA 58.539 58.539 58.296 0.243 RESID 20 (K): CB 31.981 31.981 31.964 0.017 RESID 20 (K): H 7.303 7.303 7.599 -0.296 RESID 21 (E): N 118.488 118.488 118.694 -0.206 RESID 21 (E): HA 3.963 3.963 4.090 -0.127 RESID 21 (E): C 179.088 179.088 178.797 0.291 RESID 21 (E): CA 58.894 58.894 59.032 -0.138 RESID 21 (E): CB 29.434 29.434 29.443 -0.009 RESID 21 (E): H 7.665 7.665 8.159 -0.494 RESID 22 (V): N 109.032 109.032 113.021 -3.989 RESID 22 (V): HA 4.132 4.132 4.364 -0.232 RESID 22 (V): CA 62.799 62.799 63.231 -0.432 RESID 22 (V): CB 29.829 29.829 31.818 -1.989 RESID 22 (V): H 8.037 8.037 8.107 -0.070 RESID 24 (N): HA 4.717 4.717 4.571 0.146 RESID 24 (N): CA 58.808 58.808 55.552 3.256 RESID 24 (N): CB 38.171 38.171 38.187 -0.016 RESID 25 (Q): HA 4.646 4.646 4.612 0.034 RESID 25 (Q): C 175.692 175.692 175.904 -0.212 RESID 25 (Q): CB 29.018 29.018 28.947 0.071 RESID 26 (G): N 106.368 106.368 107.667 -1.299 RESID 26 (G): C 174.382 174.382 174.109 0.273 RESID 26 (G): CA 45.957 45.957 45.664 0.293 RESID 26 (G): H 8.020 8.020 7.529 0.491 RESID 27 (Y): N 119.082 119.082 119.420 -0.338 RESID 27 (Y): HA 4.433 4.433 4.776 -0.343 RESID 27 (Y): C 174.528 174.528 175.855 -1.327 RESID 27 (Y): CA 58.054 58.054 57.187 0.867 RESID 27 (Y): CB 39.005 39.005 39.780 -0.775 RESID 27 (Y): H 7.845 7.845 8.148 -0.303 RESID 28 (Q): N 120.362 120.362 124.033 -3.671 RESID 28 (Q): HA 4.499 4.499 4.362 0.137 RESID 28 (Q): C 174.625 174.625 175.567 -0.942 RESID 28 (Q): CA 54.380 54.380 55.707 -1.327 RESID 28 (Q): CB 30.455 30.455 28.374 2.081 RESID 28 (Q): H 8.338 8.338 8.651 -0.313 RESID 29 (V): N 123.482 123.482 125.700 -2.218 RESID 29 (V): HA 5.043 5.043 4.806 0.237 RESID 29 (V): C 175.820 175.820 176.157 -0.337 RESID 29 (V): CA 61.488 61.488 62.128 -0.640 RESID 29 (V): CB 32.473 32.473 32.343 0.130 RESID 29 (V): H 8.776 8.776 8.212 0.564 RESID 30 (R): N 127.787 127.787 127.965 -0.178 RESID 30 (R): HA 4.740 4.740 4.655 0.085 RESID 30 (R): C 173.332 173.332 174.575 -1.243 RESID 30 (R): CA 53.788 53.788 53.846 -0.058 RESID 30 (R): CB 32.391 32.391 31.773 0.618 RESID 30 (R): H 9.135 9.135 8.939 0.196 RESID 31 (D): N 121.895 121.895 123.075 -1.180 RESID 31 (D): HA 5.210 5.210 5.282 -0.072 RESID 31 (D): C 175.282 175.282 175.413 -0.131 RESID 31 (D): CA 53.370 53.370 52.849 0.521 RESID 31 (D): CB 42.722 42.722 42.233 0.489 RESID 31 (D): H 8.377 8.377 8.568 -0.191 RESID 32 (V): N 120.426 120.426 121.651 -1.225 RESID 32 (V): HA 4.248 4.248 4.268 -0.020 RESID 32 (V): C 174.114 174.114 174.677 -0.563 RESID 32 (V): CA 61.557 61.557 61.375 0.182 RESID 32 (V): CB 33.884 33.884 34.058 -0.174 RESID 32 (V): H 8.441 8.441 8.691 -0.250 RESID 33 (N): N 122.700 122.700 121.778 0.922 RESID 33 (N): HA 4.977 4.977 4.952 0.025 RESID 33 (N): C 174.235 174.235 173.731 0.504 RESID 33 (N): CA 53.396 53.396 52.943 0.453 RESID 33 (N): CB 40.869 40.869 40.590 0.279 RESID 33 (N): H 9.550 9.550 8.744 0.806 RESID 34 (D): N 114.885 114.885 118.181 -3.296 RESID 34 (D): HA 4.703 4.703 4.794 -0.091 RESID 34 (D): C 175.626 175.626 176.287 -0.661 RESID 34 (D): CA 53.483 53.483 52.374 1.109 RESID 34 (D): CB 42.396 42.396 43.386 -0.990 RESID 34 (D): H 7.616 7.616 7.496 0.120 RESID 35 (S): N 114.381 114.381 118.660 -4.279 RESID 35 (S): HA 4.046 4.046 4.158 -0.112 RESID 35 (S): C 175.991 175.991 175.876 0.115 RESID 35 (S): CA 61.446 61.446 61.895 -0.450 RESID 35 (S): CB 62.764 62.764 63.285 -0.521 RESID 35 (S): H 8.869 8.869 8.867 0.002 RESID 36 (D): N 124.695 124.695 120.166 4.529 RESID 36 (D): HA 4.519 4.519 4.485 0.034 RESID 36 (D): C 179.136 179.136 178.509 0.627 RESID 36 (D): CA 57.668 57.668 57.495 0.173 RESID 36 (D): CB 40.284 40.284 40.585 -0.301 RESID 36 (D): H 8.388 8.388 8.360 0.028 RESID 37 (E): N 122.449 122.449 120.007 2.442 RESID 37 (E): HA 4.059 4.059 4.141 -0.082 RESID 37 (E): C 178.698 178.698 178.825 -0.127 RESID 37 (E): CA 59.209 59.209 58.590 0.619 RESID 37 (E): CB 29.721 29.721 29.290 0.431 RESID 37 (E): H 9.009 9.009 7.621 1.388 RESID 38 (L): N 119.580 119.580 122.540 -2.960 RESID 38 (L): HA 3.911 3.911 4.011 -0.100 RESID 38 (L): C 177.649 177.649 178.609 -0.960 RESID 38 (L): CA 59.133 59.133 58.476 0.657 RESID 38 (L): CB 41.069 41.069 42.016 -0.947 RESID 38 (L): H 8.203 8.203 7.887 0.316 RESID 39 (K): N 118.404 118.404 117.999 0.405 RESID 39 (K): HA 3.841 3.841 3.911 -0.070 RESID 39 (K): C 179.577 179.577 179.048 0.529 RESID 39 (K): CA 59.866 59.866 59.971 -0.105 RESID 39 (K): CB 32.048 32.048 32.082 -0.034 RESID 39 (K): H 7.829 7.829 8.067 -0.238 RESID 40 (K): N 119.271 119.271 119.590 -0.319 RESID 40 (K): HA 4.022 4.022 4.024 -0.002 RESID 40 (K): C 179.577 179.577 179.178 0.399 RESID 40 (K): CA 59.590 59.590 59.264 0.327 RESID 40 (K): CB 32.400 32.400 32.344 0.056 RESID 40 (K): H 7.779 7.779 7.876 -0.097 RESID 41 (E): N 119.647 119.647 119.046 0.601 RESID 41 (E): HA 4.263 4.263 4.136 0.127 RESID 41 (E): C 179.504 179.504 179.258 0.246 RESID 41 (E): CA 58.074 58.074 58.667 -0.593 RESID 41 (E): CB 28.246 28.246 29.117 -0.871 RESID 41 (E): H 8.721 8.721 7.874 0.847 RESID 42 (M): N 118.114 118.114 118.591 -0.477 RESID 42 (M): HA 4.383 4.383 4.308 0.075 RESID 42 (M): C 179.185 179.185 178.587 0.598 RESID 42 (M): CA 57.054 57.054 57.098 -0.044 RESID 42 (M): CB 31.254 31.254 31.644 -0.390 RESID 42 (M): H 8.779 8.779 7.935 0.844 RESID 43 (K): N 120.740 120.740 119.890 0.850 RESID 43 (K): HA 4.088 4.088 4.048 0.040 RESID 43 (K): C 178.187 178.187 179.251 -1.064 RESID 43 (K): CA 59.390 59.390 58.776 0.614 RESID 43 (K): CB 31.962 31.962 31.683 0.279 RESID 43 (K): H 7.499 7.499 8.073 -0.574 RESID 44 (K): N 118.269 118.269 119.746 -1.477 RESID 44 (K): HA 4.061 4.061 4.141 -0.080 RESID 44 (K): C 179.601 179.601 179.190 0.411 RESID 44 (K): CA 59.500 59.500 58.537 0.963 RESID 44 (K): CB 32.070 32.070 32.007 0.063 RESID 44 (K): H 7.445 7.445 7.533 -0.088 RESID 45 (L): N 117.785 117.785 118.146 -0.361 RESID 45 (L): HA 4.148 4.148 4.176 -0.028 RESID 45 (L): C 178.357 178.357 178.631 -0.274 RESID 45 (L): CA 57.187 57.187 57.535 -0.348 RESID 45 (L): CB 41.773 41.773 41.923 -0.151 RESID 45 (L): H 8.161 8.161 8.103 0.058 RESID 46 (A): N 118.538 118.538 119.691 -1.153 RESID 46 (A): HA 4.252 4.252 4.196 0.056 RESID 46 (A): C 178.893 178.893 178.436 0.457 RESID 46 (A): CA 53.672 53.672 54.175 -0.503 RESID 46 (A): CB 18.882 18.882 19.086 -0.204 RESID 46 (A): H 7.637 7.637 7.490 0.147 RESID 47 (E): N 115.492 115.492 117.043 -1.551 RESID 47 (E): HA 4.250 4.250 4.259 -0.009 RESID 47 (E): C 176.478 176.478 177.855 -1.377 RESID 47 (E): CA 56.931 56.931 57.834 -0.903 RESID 47 (E): CB 30.417 30.417 30.400 0.017 RESID 47 (E): H 7.713 7.713 7.764 -0.051 RESID 48 (E): N 120.573 120.573 119.697 0.876 RESID 48 (E): HA 4.373 4.373 4.497 -0.124 RESID 48 (E): C 173.624 173.624 176.064 -2.440 RESID 48 (E): CA 56.021 56.021 54.798 1.223 RESID 48 (E): CB 29.910 29.910 28.267 1.643 RESID 48 (E): H 7.748 7.748 8.211 -0.463 RESID 49 (K): N 124.420 124.420 120.941 3.479 RESID 49 (K): HA 4.318 4.318 4.271 0.047 RESID 49 (K): C 176.843 176.843 176.065 0.778 RESID 49 (K): CA 56.517 56.517 57.081 -0.564 RESID 49 (K): CB 32.462 32.462 32.625 -0.163 RESID 49 (K): H 8.607 8.607 7.855 0.752 RESID 50 (N): N 117.993 117.993 118.534 -0.541 RESID 50 (N): HA 4.624 4.624 4.630 -0.006 RESID 50 (N): C 176.454 176.454 175.566 0.888 RESID 50 (N): CA 53.555 53.555 53.066 0.489 RESID 50 (N): CB 39.036 39.036 38.916 0.120 RESID 50 (N): H 8.723 8.723 7.781 0.942 RESID 51 (F): N 120.700 120.700 116.038 4.662 RESID 51 (F): HA 4.758 4.758 4.532 0.226 RESID 51 (F): CA 57.935 57.935 56.514 1.421 RESID 51 (F): CB 38.975 38.975 38.364 0.611 RESID 51 (F): H 8.341 8.341 8.079 0.262 RESID 52 (E): HA 4.258 4.258 3.994 0.264 RESID 52 (E): C 173.600 173.600 176.609 -3.009 RESID 52 (E): CA 56.254 56.254 56.472 -0.218 RESID 52 (E): CB 33.459 33.459 29.170 4.289 RESID 53 (K): N 119.964 119.964 125.034 -5.070 RESID 53 (K): HA 4.689 4.689 4.319 0.370 RESID 53 (K): C 174.430 174.430 175.907 -1.477 RESID 53 (K): CA 55.356 55.356 56.660 -1.304 RESID 53 (K): CB 31.445 31.445 31.565 -0.120 RESID 53 (K): H 7.962 7.962 8.565 -0.603 RESID 54 (I): N 124.730 124.730 124.030 0.700 RESID 54 (I): HA 4.846 4.846 4.665 0.181 RESID 54 (I): C 173.089 173.089 174.439 -1.350 RESID 54 (I): CA 59.264 59.264 59.975 -0.711 RESID 54 (I): CB 41.953 41.953 41.358 0.595 RESID 54 (I): H 8.804 8.804 8.116 0.688 RESID 55 (L): N 130.086 130.086 127.543 2.543 RESID 55 (L): HA 5.641 5.641 5.113 0.528 RESID 55 (L): C 174.430 174.430 174.660 -0.230 RESID 55 (L): CA 53.502 53.502 53.552 -0.050 RESID 55 (L): CB 45.202 45.202 45.887 -0.685 RESID 55 (L): H 9.103 9.103 8.493 0.610 RESID 56 (I): N 125.983 125.983 126.078 -0.095 RESID 56 (I): HA 5.057 5.057 5.064 -0.007 RESID 56 (I): C 174.089 174.089 175.335 -1.246 RESID 56 (I): CA 59.110 59.110 58.463 0.647 RESID 56 (I): CB 39.823 39.823 38.620 1.203 RESID 56 (I): H 9.182 9.182 8.719 0.463 RESID 57 (I): N 127.241 127.241 128.176 -0.935 RESID 57 (I): HA 4.912 4.912 5.177 -0.265 RESID 57 (I): C 174.869 174.869 175.386 -0.517 RESID 57 (I): CA 59.255 59.255 60.151 -0.896 RESID 57 (I): CB 38.951 38.951 40.185 -1.234 RESID 57 (I): H 8.541 8.541 8.658 -0.117 RESID 58 (S): N 119.270 119.270 118.225 1.045 RESID 58 (S): HA 5.007 5.007 5.308 -0.301 RESID 58 (S): C 174.211 174.211 173.296 0.915 RESID 58 (S): CA 56.727 56.727 56.138 0.590 RESID 58 (S): CB 66.615 66.615 66.265 0.350 RESID 58 (S): H 8.810 8.810 8.872 -0.062 RESID 59 (N): N 122.382 122.382 120.105 2.277 RESID 59 (N): HA 4.711 4.711 5.434 -0.723 RESID 59 (N): C 174.795 174.795 174.192 0.603 RESID 59 (N): CA 52.507 52.507 53.246 -0.739 RESID 59 (N): CB 38.962 38.962 41.048 -2.086 RESID 59 (N): H 8.794 8.794 8.730 0.064 RESID 60 (D): N 119.744 119.744 119.266 0.478 RESID 60 (D): HA 4.863 4.863 4.853 0.010 RESID 60 (D): C 176.015 176.015 176.209 -0.194 RESID 60 (D): CA 53.097 53.097 52.673 0.424 RESID 60 (D): CB 42.949 42.949 42.991 -0.042 RESID 60 (D): H 7.857 7.857 7.743 0.114 RESID 61 (K): N 125.818 125.818 124.946 0.872 RESID 61 (K): HA 3.722 3.722 4.126 -0.404 RESID 61 (K): C 177.673 177.673 178.291 -0.618 RESID 61 (K): CA 59.632 59.632 58.698 0.934 RESID 61 (K): CB 31.518 31.518 32.241 -0.723 RESID 61 (K): H 8.904 8.904 8.674 0.230 RESID 62 (Q): N 118.918 118.918 120.203 -1.285 RESID 62 (Q): HA 4.105 4.105 4.137 -0.032 RESID 62 (Q): C 178.747 178.747 177.696 1.051 RESID 62 (Q): CA 58.301 58.301 59.186 -0.885 RESID 62 (Q): CB 27.448 27.448 28.574 -1.126 RESID 62 (Q): H 8.434 8.434 7.719 0.715 RESID 63 (L): N 120.071 120.071 120.190 -0.119 RESID 63 (L): HA 4.134 4.134 4.043 0.091 RESID 63 (L): C 178.552 178.552 179.165 -0.613 RESID 63 (L): CA 56.643 56.643 57.585 -0.942 RESID 63 (L): CB 40.894 40.894 41.851 -0.957 RESID 63 (L): H 7.671 7.671 8.234 -0.563 RESID 64 (L): N 117.705 117.705 120.143 -2.438 RESID 64 (L): HA 3.907 3.907 3.942 -0.035 RESID 64 (L): C 172.526 172.526 178.278 -5.752 RESID 64 (L): CA 57.778 57.778 58.340 -0.562 RESID 64 (L): CB 41.350 41.350 41.799 -0.449 RESID 64 (L): H 7.626 7.626 7.840 -0.214 RESID 65 (K): N 118.311 118.311 119.728 -1.417 RESID 65 (K): HA 3.794 3.794 3.912 -0.118 RESID 65 (K): C 178.479 178.479 178.866 -0.387 RESID 65 (K): CA 60.226 60.226 60.138 0.088 RESID 65 (K): CB 32.266 32.266 32.231 0.035 RESID 65 (K): H 8.038 8.038 7.839 0.199 RESID 66 (E): N 119.362 119.362 118.189 1.173 RESID 66 (E): HA 4.026 4.026 4.017 0.009 RESID 66 (E): C 178.893 178.893 179.027 -0.134 RESID 66 (E): CA 59.119 59.119 58.970 0.149 RESID 66 (E): CB 29.262 29.262 29.225 0.037 RESID 66 (E): H 7.803 7.803 8.007 -0.204 RESID 67 (M): N 118.398 118.398 120.435 -2.037 RESID 67 (M): HA 3.948 3.948 4.072 -0.124 RESID 67 (M): C 177.527 177.527 178.025 -0.498 RESID 67 (M): CA 59.963 59.963 58.572 1.391 RESID 67 (M): CB 33.443 33.443 32.421 1.022 RESID 67 (M): H 8.394 8.394 7.979 0.415 RESID 68 (L): N 118.269 118.269 117.285 0.984 RESID 68 (L): HA 3.779 3.779 3.798 -0.019 RESID 68 (L): C 178.869 178.869 179.241 -0.372 RESID 68 (L): CA 57.941 57.941 57.405 0.536 RESID 68 (L): CB 40.875 40.875 40.919 -0.044 RESID 68 (L): H 8.471 8.471 8.026 0.445 RESID 69 (E): N 118.681 118.681 119.989 -1.308 RESID 69 (E): HA 4.055 4.055 4.162 -0.107 RESID 69 (E): C 179.063 179.063 179.483 -0.420 RESID 69 (E): CA 59.424 59.424 59.358 0.066 RESID 69 (E): CB 29.140 29.140 29.657 -0.517 RESID 69 (E): H 7.627 7.627 8.085 -0.458 RESID 70 (L): N 119.503 119.503 120.657 -1.154 RESID 70 (L): HA 4.161 4.161 4.070 0.091 RESID 70 (L): C 179.699 179.699 179.057 0.642 RESID 70 (L): CA 57.774 57.774 57.826 -0.052 RESID 70 (L): CB 41.944 41.944 42.157 -0.214 RESID 70 (L): H 7.717 7.717 7.915 -0.198 RESID 71 (I): N 116.791 116.791 118.595 -1.804 RESID 71 (I): HA 3.737 3.737 3.684 0.053 RESID 71 (I): C 178.357 178.357 178.017 0.340 RESID 71 (I): CA 64.242 64.242 64.887 -0.645 RESID 71 (I): CB 37.901 37.901 37.614 0.287 RESID 71 (I): H 8.598 8.598 8.429 0.169 RESID 72 (S): N 116.517 116.517 115.847 0.670 RESID 72 (S): HA 4.365 4.365 4.280 0.085 RESID 72 (S): C 176.845 176.845 175.824 1.021 RESID 72 (S): CA 61.365 61.365 61.097 0.268 RESID 72 (S): CB 62.780 62.780 63.118 -0.338 RESID 72 (S): H 8.023 8.023 7.930 0.093 RESID 73 (K): N 120.731 120.731 119.652 1.079 RESID 73 (K): HA 4.291 4.291 4.101 0.190 RESID 73 (K): C 177.771 177.771 178.587 -0.816 RESID 73 (K): CA 57.476 57.476 57.801 -0.325 RESID 73 (K): CB 32.146 32.146 32.376 -0.230 RESID 73 (K): H 7.723 7.723 7.524 0.200 RESID 74 (L): N 117.572 117.572 117.543 0.029 RESID 74 (L): HA 4.227 4.227 3.912 0.315 RESID 74 (L): C 177.332 177.332 177.563 -0.231 RESID 74 (L): CA 55.199 55.199 55.486 -0.287 RESID 74 (L): CB 41.486 41.486 42.077 -0.591 RESID 74 (L): H 7.609 7.609 7.367 0.242 RESID 75 (G): N 105.991 105.991 105.084 0.907 RESID 75 (G): C 174.771 174.771 174.536 0.235 RESID 75 (G): CA 45.842 45.842 45.172 0.670 RESID 75 (G): H 7.925 7.925 7.854 0.071 RESID 76 (Y): N 118.452 118.452 118.423 0.029 RESID 76 (Y): HA 4.778 4.778 4.578 0.200 RESID 76 (Y): C 175.234 175.234 175.816 -0.582 RESID 76 (Y): CA 55.504 55.504 55.646 -0.142 RESID 76 (Y): CB 37.962 37.962 39.394 -1.432 RESID 76 (Y): H 7.366 7.366 7.408 -0.042 RESID 77 (K): N 122.866 122.866 123.943 -1.077 RESID 77 (K): HA 4.548 4.548 4.353 0.195 RESID 77 (K): C 174.138 174.138 175.112 -0.974 RESID 77 (K): CA 55.070 55.070 55.518 -0.448 RESID 77 (K): CB 32.217 32.217 32.157 0.060 RESID 77 (K): H 8.290 8.290 8.446 -0.156 RESID 78 (V): N 124.071 124.071 126.061 -1.990 RESID 78 (V): HA 5.166 5.166 5.189 -0.023 RESID 78 (V): C 174.162 174.162 174.932 -0.770 RESID 78 (V): CA 60.229 60.229 60.671 -0.442 RESID 78 (V): CB 34.355 34.355 34.101 0.254 RESID 78 (V): H 7.830 7.830 8.146 -0.316 RESID 79 (F): N 126.174 126.174 124.888 1.286 RESID 79 (F): HA 4.567 4.567 4.638 -0.071 RESID 79 (F): C 173.357 173.357 174.089 -0.732 RESID 79 (F): CA 55.953 55.953 56.742 -0.789 RESID 79 (F): CB 40.184 40.184 40.040 0.144 RESID 79 (F): H 8.374 8.374 8.610 -0.236 RESID 80 (L): N 123.959 123.959 125.842 -1.883 RESID 80 (L): HA 5.546 5.546 5.131 0.415 RESID 80 (L): C 173.503 173.503 174.764 -1.261 RESID 80 (L): CA 53.998 53.998 53.269 0.729 RESID 80 (L): CB 45.667 45.667 44.942 0.725 RESID 80 (L): H 8.601 8.601 8.870 -0.269 RESID 81 (L): N 126.694 126.694 127.655 -0.961 RESID 81 (L): HA 5.269 5.269 5.396 -0.128 RESID 81 (L): C 173.649 173.649 174.630 -0.981 RESID 81 (L): CA 53.064 53.064 53.317 -0.253 RESID 81 (L): CB 45.777 45.777 45.892 -0.114 RESID 81 (L): H 9.063 9.063 8.696 0.367 RESID 82 (L): N 124.888 124.888 127.446 -2.558 RESID 82 (L): HA 4.911 4.911 4.762 0.149 RESID 82 (L): C 174.479 174.479 174.592 -0.113 RESID 82 (L): CA 53.135 53.135 54.000 -0.865 RESID 82 (L): CB 44.222 44.222 43.438 0.784 RESID 82 (L): H 8.864 8.864 9.144 -0.280 RESID 83 (Q): N 122.153 122.153 125.406 -3.253 RESID 83 (Q): HA 5.260 5.260 5.218 0.042 RESID 83 (Q): C 174.333 174.333 174.178 0.155 RESID 83 (Q): CA 54.586 54.586 54.135 0.451 RESID 83 (Q): CB 29.870 29.870 30.687 -0.817 RESID 83 (Q): H 8.437 8.437 8.787 -0.350 RESID 84 (D): N 124.451 124.451 126.685 -2.234 RESID 84 (D): HA 4.502 4.502 4.965 -0.463 RESID 84 (D): C 174.308 174.308 175.272 -0.964 RESID 84 (D): CA 54.015 54.015 53.898 0.117 RESID 84 (D): CB 43.771 43.771 44.856 -1.085 RESID 84 (D): H 8.205 8.205 7.972 0.233 RESID 85 (Q): N 120.202 120.202 121.351 -1.149 RESID 85 (Q): HA 4.334 4.334 4.188 0.146 RESID 85 (Q): C 175.431 175.431 175.897 -0.466 RESID 85 (Q): CA 56.595 56.595 58.084 -1.489 RESID 85 (Q): CB 29.334 29.334 29.394 -0.060 RESID 85 (Q): H 8.617 8.617 8.619 -0.002 RESID 86 (D): N 120.508 120.508 120.939 -0.431 RESID 86 (D): HA 4.685 4.685 4.622 0.063 RESID 86 (D): C 175.747 175.747 176.306 -0.559 RESID 86 (D): CA 53.512 53.512 54.370 -0.858 RESID 86 (D): CB 40.957 40.957 40.042 0.915 RESID 86 (D): H 8.691 8.691 8.481 0.210 RESID 87 (E): N 123.604 123.604 122.029 1.575 RESID 87 (E): HA 4.035 4.035 4.016 0.019 RESID 87 (E): C 177.771 177.771 177.523 0.248 RESID 87 (E): CA 58.522 58.522 59.197 -0.675 RESID 87 (E): CB 29.575 29.575 29.736 -0.161 RESID 87 (E): H 8.642 8.642 7.988 0.654 RESID 88 (N): N 118.838 118.838 117.645 1.193 RESID 88 (N): HA 4.561 4.561 4.465 0.096 RESID 88 (N): C 177.089 177.089 177.350 -0.261 RESID 88 (N): CA 55.642 55.642 56.443 -0.801 RESID 88 (N): CB 38.166 38.166 37.532 0.634 RESID 88 (N): H 8.527 8.527 8.623 -0.096 RESID 89 (E): N 120.947 120.947 119.881 1.066 RESID 89 (E): HA 4.147 4.147 4.184 -0.037 RESID 89 (E): C 178.357 178.357 178.966 -0.609 RESID 89 (E): CA 58.251 58.251 58.412 -0.161 RESID 89 (E): CB 29.244 29.244 29.195 0.049 RESID 89 (E): H 8.221 8.221 7.763 0.458 RESID 90 (L): N 119.582 119.582 121.167 -1.585 RESID 90 (L): HA 4.205 4.205 4.213 -0.008 RESID 90 (L): C 177.917 177.917 178.475 -0.558 RESID 90 (L): CA 56.944 56.944 57.885 -0.941 RESID 90 (L): CB 42.456 42.456 41.709 0.747 RESID 90 (L): H 8.047 8.047 8.400 -0.353 RESID 91 (E): N 119.029 119.029 119.572 -0.543 RESID 91 (E): HA 4.073 4.073 4.031 0.042 RESID 91 (E): C 178.284 178.284 178.741 -0.457 RESID 91 (E): CA 59.129 59.129 59.469 -0.340 RESID 91 (E): CB 28.970 28.970 29.051 -0.081 RESID 91 (E): H 7.940 7.940 7.947 -0.007 RESID 92 (E): N 118.667 118.667 119.049 -0.382 RESID 92 (E): HA 4.032 4.032 4.127 -0.095 RESID 92 (E): C 178.103 178.103 179.321 -1.218 RESID 92 (E): CA 59.252 59.252 58.775 0.477 RESID 92 (E): CB 28.932 28.932 29.351 -0.419 RESID 92 (E): H 8.088 8.088 7.670 0.418 RESID 93 (F): N 120.118 120.118 120.495 -0.377 RESID 93 (F): HA 4.340 4.340 4.285 0.055 RESID 93 (F): C 176.894 176.894 177.185 -0.291 RESID 93 (F): CA 60.445 60.445 60.107 0.338 RESID 93 (F): CB 38.987 38.987 39.484 -0.497 RESID 93 (F): H 8.103 8.103 8.374 -0.271 RESID 94 (K): N 118.941 118.941 120.244 -1.303 RESID 94 (K): HA 3.617 3.617 3.839 -0.222 RESID 94 (K): C 177.600 177.600 178.687 -1.087 RESID 94 (K): CA 60.076 60.076 59.960 0.116 RESID 94 (K): CB 32.465 32.465 32.512 -0.047 RESID 94 (K): H 8.606 8.606 8.267 0.339 RESID 95 (R): N 117.194 117.194 116.470 0.724 RESID 95 (R): HA 4.150 4.150 4.069 0.081 RESID 95 (R): C 179.404 179.404 178.808 0.596 RESID 95 (R): CA 59.103 59.103 58.992 0.111 RESID 95 (R): CB 29.819 29.819 29.746 0.073 RESID 95 (R): H 8.159 8.159 7.959 0.200 RESID 96 (K): N 119.582 119.582 119.757 -0.175 RESID 96 (K): HA 4.065 4.065 4.129 -0.064 RESID 96 (K): C 179.034 179.034 178.664 0.370 RESID 96 (K): CA 58.934 58.934 58.631 0.303 RESID 96 (K): CB 32.069 32.069 31.960 0.109 RESID 96 (K): H 7.786 7.786 7.600 0.186 RESID 97 (I): N 118.550 118.550 118.922 -0.372 RESID 97 (I): HA 3.938 3.938 3.877 0.061 RESID 97 (I): C 178.284 178.284 177.057 1.227 RESID 97 (I): CA 62.569 62.569 63.618 -1.049 RESID 97 (I): CB 37.206 37.206 37.950 -0.744 RESID 97 (I): H 7.831 7.831 7.292 0.539 RESID 98 (E): N 121.984 121.984 121.646 0.338 RESID 98 (E): HA 4.336 4.336 4.237 0.099 RESID 98 (E): C 180.040 180.040 179.429 0.611 RESID 98 (E): CA 58.950 58.950 59.260 -0.310 RESID 98 (E): CB 29.435 29.435 29.538 -0.103 RESID 98 (E): H 8.670 8.670 8.382 0.288 RESID 99 (S): N 115.499 115.499 115.523 -0.024 RESID 99 (S): HA 4.343 4.343 4.280 0.063 RESID 99 (S): C 174.820 174.820 175.853 -1.033 RESID 99 (S): CA 60.410 60.410 60.759 -0.349 RESID 99 (S): CB 62.680 62.680 62.894 -0.214 RESID 99 (S): H 8.099 8.099 7.661 0.438 RESID 100 (Q): N 119.301 119.301 117.911 1.390 RESID 100 (Q): HA 4.310 4.310 4.310 0.000 RESID 100 (Q): C 175.857 175.857 176.296 -0.439 RESID 100 (Q): CA 55.926 55.926 55.348 0.578 RESID 100 (Q): CB 29.212 29.212 28.932 0.280 RESID 100 (Q): H 7.623 7.623 7.705 -0.082 RESID 101 (G): N 105.765 105.765 106.177 -0.412 RESID 101 (G): C 173.748 173.748 174.475 -0.727 RESID 101 (G): CA 45.203 45.203 45.240 -0.037 RESID 101 (G): H 7.945 7.945 7.463 0.482 RESID 102 (Y): N 117.993 117.993 119.065 -1.072 RESID 102 (Y): HA 4.672 4.672 4.307 0.365 RESID 102 (Y): C 174.747 174.747 175.674 -0.927 RESID 102 (Y): CA 56.254 56.254 58.130 -1.876 RESID 102 (Y): CB 39.048 39.048 39.033 0.015 RESID 102 (Y): H 6.890 6.890 7.372 -0.482 RESID 103 (E): N 122.864 122.864 124.066 -1.202 RESID 103 (E): HA 4.507 4.507 4.380 0.127 RESID 103 (E): C 174.162 174.162 175.184 -1.022 RESID 103 (E): CA 56.384 56.384 55.987 0.397 RESID 103 (E): CB 30.371 30.371 28.839 1.532 RESID 103 (E): H 8.318 8.318 8.758 -0.440 RESID 104 (V): N 124.342 124.342 126.406 -2.064 RESID 104 (V): HA 5.228 5.228 4.417 0.811 RESID 104 (V): C 174.235 174.235 175.592 -1.357 RESID 104 (V): CA 59.280 59.280 61.544 -2.264 RESID 104 (V): CB 34.167 34.167 32.598 1.569 RESID 104 (V): H 8.651 8.651 8.017 0.634 RESID 105 (R): N 124.856 124.856 128.460 -3.604 RESID 105 (R): HA 4.915 4.915 4.851 0.064 RESID 105 (R): C 173.917 173.917 175.295 -1.378 RESID 105 (R): CA 52.465 52.465 53.317 -0.852 RESID 105 (R): CB 32.955 32.955 32.905 0.050 RESID 105 (R): H 8.705 8.705 8.824 -0.119 RESID 106 (K): N 121.499 121.499 122.974 -1.475 RESID 106 (K): HA 5.578 5.578 5.390 0.188 RESID 106 (K): C 174.820 174.820 175.604 -0.784 RESID 106 (K): CA 53.868 53.868 55.252 -1.384 RESID 106 (K): CB 35.299 35.299 34.620 0.679 RESID 106 (K): H 8.807 8.807 8.558 0.249 RESID 107 (V): N 118.792 118.792 119.589 -0.797 RESID 107 (V): HA 4.615 4.615 4.379 0.236 RESID 107 (V): C 173.332 173.332 174.443 -1.111 RESID 107 (V): CA 60.222 60.222 60.850 -0.628 RESID 107 (V): CB 35.234 35.234 36.205 -0.971 RESID 107 (V): H 8.555 8.555 8.232 0.323 RESID 108 (T): N 114.072 114.072 114.927 -0.855 RESID 108 (T): HA 4.781 4.781 4.487 0.294 RESID 108 (T): C 174.625 174.625 173.939 0.686 RESID 108 (T): CA 62.221 62.221 62.253 -0.032 RESID 108 (T): CB 69.975 69.975 69.912 0.063 RESID 108 (T): H 8.604 8.604 8.455 0.149 RESID 109 (D): N 122.574 122.574 123.511 -0.937 RESID 109 (D): HA 4.738 4.738 4.801 -0.063 RESID 109 (D): C 175.796 175.796 177.005 -1.209 RESID 109 (D): CA 53.849 53.849 54.440 -0.591 RESID 109 (D): CB 43.688 43.688 42.864 0.824 RESID 109 (D): H 8.036 8.036 7.711 0.325 RESID 110 (D): N 122.852 122.852 124.058 -1.206 RESID 110 (D): HA 4.095 4.095 4.272 -0.177 RESID 110 (D): C 177.527 177.527 177.471 0.056 RESID 110 (D): CA 57.388 57.388 57.499 -0.112 RESID 110 (D): CB 40.301 40.301 40.626 -0.325 RESID 110 (D): H 8.696 8.696 8.765 -0.069 RESID 111 (E): N 119.144 119.144 117.838 1.306 RESID 111 (E): HA 3.988 3.988 3.996 -0.008 RESID 111 (E): C 179.942 179.942 178.677 1.265 RESID 111 (E): CA 59.357 59.357 59.124 0.232 RESID 111 (E): CB 28.496 28.496 28.968 -0.472 RESID 111 (E): H 8.213 8.213 8.570 -0.357 RESID 112 (E): N 121.400 121.400 120.852 0.548 RESID 112 (E): HA 3.997 3.997 4.127 -0.130 RESID 112 (E): C 178.430 178.430 177.810 0.620 RESID 112 (E): CA 58.749 58.749 58.001 0.748 RESID 112 (E): CB 29.194 29.194 28.949 0.245 RESID 112 (E): H 8.234 8.234 8.164 0.070 RESID 113 (A): N 120.316 120.316 122.594 -2.278 RESID 113 (A): HA 3.800 3.800 4.099 -0.299 RESID 113 (A): C 178.430 178.430 179.831 -1.401 RESID 113 (A): CA 55.382 55.382 55.070 0.312 RESID 113 (A): CB 18.602 18.602 18.178 0.424 RESID 113 (A): H 8.118 8.118 7.835 0.283 RESID 114 (L): N 116.901 116.901 117.545 -0.644 RESID 114 (L): HA 3.713 3.713 3.855 -0.142 RESID 114 (L): C 178.431 178.431 179.148 -0.717 RESID 114 (L): CA 57.675 57.675 57.583 0.092 RESID 114 (L): CB 40.936 40.936 41.450 -0.514 RESID 114 (L): H 7.743 7.743 7.813 -0.070 RESID 115 (K): N 119.066 119.066 118.311 0.755 RESID 115 (K): HA 3.800 3.800 4.002 -0.202 RESID 115 (K): C 179.404 179.404 179.058 0.346 RESID 115 (K): CA 59.883 59.883 59.281 0.602 RESID 115 (K): CB 32.178 32.178 32.114 0.064 RESID 115 (K): H 7.617 7.617 7.289 0.328 RESID 116 (I): N 120.613 120.613 119.443 1.170 RESID 116 (I): HA 3.460 3.460 3.709 -0.249 RESID 116 (I): C 177.016 177.016 177.386 -0.370 RESID 116 (I): CA 64.122 64.122 61.816 2.305 RESID 116 (I): CB 36.323 36.323 36.508 -0.185 RESID 116 (I): H 8.004 8.004 7.677 0.327 RESID 117 (V): N 120.234 120.234 120.621 -0.387 RESID 117 (V): HA 3.260 3.260 3.786 -0.526 RESID 117 (V): C 177.746 177.746 177.534 0.212 RESID 117 (V): CA 67.505 67.505 67.279 0.226 RESID 117 (V): CB 30.753 30.753 31.080 -0.327 RESID 117 (V): H 8.121 8.121 8.101 0.020 RESID 118 (R): N 118.415 118.415 119.398 -0.983 RESID 118 (R): HA 3.893 3.893 3.919 -0.026 RESID 118 (R): C 178.966 178.966 178.028 0.938 RESID 118 (R): CA 60.169 60.169 59.533 0.636 RESID 118 (R): CB 29.702 29.702 29.545 0.157 RESID 118 (R): H 8.026 8.026 8.069 -0.043 RESID 119 (E): N 122.419 122.419 120.317 2.102 RESID 119 (E): HA 4.027 4.027 4.032 -0.005 RESID 119 (E): C 179.429 179.429 178.874 0.555 RESID 119 (E): CA 59.530 59.530 58.584 0.946 RESID 119 (E): CB 28.961 28.961 28.696 0.265 RESID 119 (E): H 7.918 7.918 7.347 0.571 RESID 120 (F): N 119.597 119.597 119.366 0.231 RESID 120 (F): HA 4.022 4.022 3.803 0.219 RESID 120 (F): C 177.698 177.698 178.038 -0.340 RESID 120 (F): CA 56.868 56.868 60.617 -3.749 RESID 120 (F): CB 36.753 36.753 37.966 -1.213 RESID 120 (F): H 8.826 8.826 7.371 1.455 RESID 121 (M): N 116.596 116.596 117.723 -1.127 RESID 121 (M): HA 3.931 3.931 4.030 -0.099 RESID 121 (M): C 179.577 179.577 178.969 0.608 RESID 121 (M): CA 59.785 59.785 58.907 0.878 RESID 121 (M): CB 33.643 33.643 32.486 1.157 RESID 121 (M): H 8.317 8.317 8.154 0.163 RESID 122 (Q): N 120.565 120.565 120.058 0.507 RESID 122 (Q): HA 4.135 4.135 4.051 0.084 RESID 122 (Q): C 178.893 178.893 178.014 0.879 RESID 122 (Q): CA 58.745 58.745 59.348 -0.603 RESID 122 (Q): CB 28.020 28.020 28.563 -0.543 RESID 122 (Q): H 8.054 8.054 8.294 -0.240 RESID 123 (K): N 121.605 121.605 118.782 2.823 RESID 123 (K): HA 4.025 4.025 4.167 -0.142 RESID 123 (K): C 179.307 179.307 179.092 0.215 RESID 123 (K): CA 59.243 59.243 59.030 0.213 RESID 123 (K): CB 32.306 32.306 32.372 -0.066 RESID 123 (K): H 8.400 8.400 8.028 0.372 RESID 124 (A): N 121.873 121.873 121.278 0.595 RESID 124 (A): HA 4.144 4.144 4.292 -0.148 RESID 124 (A): C 179.112 179.112 179.760 -0.648 RESID 124 (A): CA 54.652 54.652 54.623 0.029 RESID 124 (A): CB 18.934 18.934 18.199 0.735 RESID 124 (A): H 8.601 8.601 8.047 0.554 RESID 125 (G): N 104.755 104.755 106.294 -1.539 RESID 125 (G): C 175.553 175.553 176.534 -0.981 RESID 125 (G): CA 46.291 46.291 46.929 -0.638 RESID 125 (G): H 7.949 7.949 8.234 -0.285 RESID 126 (S): N 116.080 116.080 117.943 -1.863 RESID 126 (S): HA 4.447 4.447 4.520 -0.073 RESID 126 (S): C 175.504 175.504 176.239 -0.735 RESID 126 (S): CA 59.965 59.965 61.160 -1.195 RESID 126 (S): CB 63.460 63.460 63.223 0.237 RESID 126 (S): H 7.861 7.861 7.611 0.250 RESID 127 (L): N 122.372 122.372 120.773 1.599 RESID 127 (L): HA 4.282 4.282 4.261 0.021 RESID 127 (L): C 177.990 177.990 177.671 0.319 RESID 127 (L): CA 56.217 56.217 56.224 -0.007 RESID 127 (L): CB 42.073 42.073 41.308 0.765 RESID 127 (L): H 7.882 7.882 7.659 0.223 RESID 128 (E): N 119.775 119.775 116.810 2.965 RESID 128 (E): HA 3.908 3.908 4.072 -0.164 RESID 128 (E): CA 57.611 57.611 57.454 0.157 RESID 128 (E): CB 29.830 29.830 30.383 -0.553 RESID 128 (E): H 8.084 8.084 7.793 0.291 RESID 131 (H): N 125.272 125.272 114.644 10.628 RESID 131 (H): H 8.059 8.059 8.138 -0.079 N HA C CA CB H RESID 4 (L): 0.184 0.005 -1.274 0.062 0.285 0.207 RESID 5 (I): -1.289 0.371 -1.343 1.397 2.982 0.117 RESID 6 (L): -0.960 0.277 -0.235 -0.356 1.281 0.773 RESID 7 (I): -5.577 0.725 0.021 -2.141 -0.494 -0.125 RESID 8 (N): -1.157 0.137 2.299 -0.970 0.924 -0.437 RESID 9 (T): -0.706 -0.308 -3.904 0.865 -3.864 -0.407 RESID 10 (N): -1.914 0.315 -0.512 -2.584 -0.077 -0.372 RESID 11 (N): 2.453 -0.202 -1.035 -0.206 -0.820 0.412 RESID 12 (D): 2.591 -0.026 0.821 -0.046 0.279 -0.375 RESID 13 (E): -0.593 -0.019 0.397 -0.098 -0.670 -0.135 RESID 14 (L): 3.041 -0.140 -0.692 0.430 -0.707 0.043 RESID 15 (I): -0.172 -0.316 -0.561 1.053 -0.040 0.862 RESID 16 (K): -1.483 -0.136 0.516 0.753 0.147 0.064 RESID 17 (K): -0.797 -0.116 0.408 0.487 0.558 -0.069 RESID 18 (I): 0.627 -0.213 -0.746 0.012 -0.124 0.828 RESID 19 (K): -0.813 -0.196 -1.353 0.843 0.206 0.663 RESID 20 (K): -2.353 -0.061 -0.650 0.243 0.017 -0.296 RESID 21 (E): -0.206 -0.127 0.291 -0.138 -0.009 -0.494 RESID 22 (V): -3.989 -0.232 ----- -0.432 -1.989 -0.070 RESID 24 (N): ----- 0.146 ----- 3.256 -0.016 ----- RESID 25 (Q): ----- 0.034 -0.212 ----- 0.071 ----- RESID 26 (G): -1.299 ----- 0.273 0.293 ----- 0.491 RESID 27 (Y): -0.338 -0.343 -1.327 0.867 -0.775 -0.303 RESID 28 (Q): -3.671 0.137 -0.942 -1.327 2.081 -0.313 RESID 29 (V): -2.218 0.237 -0.337 -0.640 0.130 0.564 RESID 30 (R): -0.178 0.085 -1.243 -0.058 0.618 0.196 RESID 31 (D): -1.180 -0.072 -0.131 0.521 0.489 -0.191 RESID 32 (V): -1.225 -0.020 -0.563 0.182 -0.174 -0.250 RESID 33 (N): 0.922 0.025 0.504 0.453 0.279 0.806 RESID 34 (D): -3.296 -0.091 -0.661 1.109 -0.990 0.120 RESID 35 (S): -4.279 -0.112 0.115 -0.450 -0.521 0.002 RESID 36 (D): 4.529 0.034 0.627 0.173 -0.301 0.028 RESID 37 (E): 2.442 -0.082 -0.127 0.619 0.431 1.388 RESID 38 (L): -2.960 -0.100 -0.960 0.657 -0.947 0.316 RESID 39 (K): 0.405 -0.070 0.529 -0.105 -0.034 -0.238 RESID 40 (K): -0.319 -0.002 0.399 0.327 0.056 -0.097 RESID 41 (E): 0.601 0.127 0.246 -0.593 -0.871 0.847 RESID 42 (M): -0.477 0.075 0.598 -0.044 -0.390 0.844 RESID 43 (K): 0.850 0.040 -1.064 0.614 0.279 -0.574 RESID 44 (K): -1.477 -0.080 0.411 0.963 0.063 -0.088 RESID 45 (L): -0.361 -0.028 -0.274 -0.348 -0.151 0.058 RESID 46 (A): -1.153 0.056 0.457 -0.503 -0.204 0.147 RESID 47 (E): -1.551 -0.009 -1.377 -0.903 0.017 -0.051 RESID 48 (E): 0.876 -0.124 -2.440 1.223 1.643 -0.463 RESID 49 (K): 3.479 0.047 0.778 -0.564 -0.163 0.752 RESID 50 (N): -0.541 -0.006 0.888 0.489 0.120 0.942 RESID 51 (F): 4.662 0.226 ----- 1.421 0.611 0.262 RESID 52 (E): ----- 0.264 -3.009 -0.218 4.289 ----- RESID 53 (K): -5.070 0.370 -1.477 -1.304 -0.120 -0.603 RESID 54 (I): 0.700 0.181 -1.350 -0.711 0.595 0.688 RESID 55 (L): 2.543 0.528 -0.230 -0.050 -0.685 0.610 RESID 56 (I): -0.095 -0.007 -1.246 0.647 1.203 0.463 RESID 57 (I): -0.935 -0.265 -0.517 -0.896 -1.234 -0.117 RESID 58 (S): 1.045 -0.301 0.915 0.590 0.350 -0.062 RESID 59 (N): 2.277 -0.723 0.603 -0.739 -2.086 0.064 RESID 60 (D): 0.478 0.010 -0.194 0.424 -0.042 0.114 RESID 61 (K): 0.872 -0.404 -0.618 0.934 -0.723 0.230 RESID 62 (Q): -1.285 -0.032 1.051 -0.885 -1.126 0.715 RESID 63 (L): -0.119 0.091 -0.613 -0.942 -0.957 -0.563 RESID 64 (L): -2.438 -0.035 -5.752 -0.562 -0.449 -0.214 RESID 65 (K): -1.417 -0.118 -0.387 0.088 0.035 0.199 RESID 66 (E): 1.173 0.009 -0.134 0.149 0.037 -0.204 RESID 67 (M): -2.037 -0.124 -0.498 1.391 1.022 0.415 RESID 68 (L): 0.984 -0.019 -0.372 0.536 -0.044 0.445 RESID 69 (E): -1.308 -0.107 -0.420 0.066 -0.517 -0.458 RESID 70 (L): -1.154 0.091 0.642 -0.052 -0.214 -0.198 RESID 71 (I): -1.804 0.053 0.340 -0.645 0.287 0.169 RESID 72 (S): 0.670 0.085 1.021 0.268 -0.338 0.093 RESID 73 (K): 1.079 0.190 -0.816 -0.325 -0.230 0.200 RESID 74 (L): 0.029 0.315 -0.231 -0.287 -0.591 0.242 RESID 75 (G): 0.907 ----- 0.235 0.670 ----- 0.071 RESID 76 (Y): 0.029 0.200 -0.582 -0.142 -1.432 -0.042 RESID 77 (K): -1.077 0.195 -0.974 -0.448 0.060 -0.156 RESID 78 (V): -1.990 -0.023 -0.770 -0.442 0.254 -0.316 RESID 79 (F): 1.286 -0.071 -0.732 -0.789 0.144 -0.236 RESID 80 (L): -1.883 0.415 -1.261 0.729 0.725 -0.269 RESID 81 (L): -0.961 -0.128 -0.981 -0.253 -0.114 0.367 RESID 82 (L): -2.558 0.149 -0.113 -0.865 0.784 -0.280 RESID 83 (Q): -3.253 0.042 0.155 0.451 -0.817 -0.350 RESID 84 (D): -2.234 -0.463 -0.964 0.117 -1.085 0.233 RESID 85 (Q): -1.149 0.146 -0.466 -1.489 -0.060 -0.002 RESID 86 (D): -0.431 0.063 -0.559 -0.858 0.915 0.210 RESID 87 (E): 1.575 0.019 0.248 -0.675 -0.161 0.654 RESID 88 (N): 1.193 0.096 -0.261 -0.801 0.634 -0.096 RESID 89 (E): 1.066 -0.037 -0.609 -0.161 0.049 0.458 RESID 90 (L): -1.585 -0.008 -0.558 -0.941 0.747 -0.353 RESID 91 (E): -0.543 0.042 -0.457 -0.340 -0.081 -0.007 RESID 92 (E): -0.382 -0.095 -1.218 0.477 -0.419 0.418 RESID 93 (F): -0.377 0.055 -0.291 0.338 -0.497 -0.271 RESID 94 (K): -1.303 -0.222 -1.087 0.116 -0.047 0.339 RESID 95 (R): 0.724 0.081 0.596 0.111 0.073 0.200 RESID 96 (K): -0.175 -0.064 0.370 0.303 0.109 0.186 RESID 97 (I): -0.372 0.061 1.227 -1.049 -0.744 0.539 RESID 98 (E): 0.338 0.099 0.611 -0.310 -0.103 0.288 RESID 99 (S): -0.024 0.063 -1.033 -0.349 -0.214 0.438 RESID 100 (Q): 1.390 0.000 -0.439 0.578 0.280 -0.082 RESID 101 (G): -0.412 ----- -0.727 -0.037 ----- 0.482 RESID 102 (Y): -1.072 0.365 -0.927 -1.876 0.015 -0.482 RESID 103 (E): -1.202 0.127 -1.022 0.397 1.532 -0.440 RESID 104 (V): -2.064 0.811 -1.357 -2.264 1.569 0.634 RESID 105 (R): -3.604 0.064 -1.378 -0.852 0.050 -0.119 RESID 106 (K): -1.475 0.188 -0.784 -1.384 0.679 0.249 RESID 107 (V): -0.797 0.236 -1.111 -0.628 -0.971 0.323 RESID 108 (T): -0.855 0.294 0.686 -0.032 0.063 0.149 RESID 109 (D): -0.937 -0.063 -1.209 -0.591 0.824 0.325 RESID 110 (D): -1.206 -0.177 0.056 -0.112 -0.325 -0.069 RESID 111 (E): 1.306 -0.008 1.265 0.232 -0.472 -0.357 RESID 112 (E): 0.548 -0.130 0.620 0.748 0.245 0.070 RESID 113 (A): -2.278 -0.299 -1.401 0.312 0.424 0.283 RESID 114 (L): -0.644 -0.142 -0.717 0.092 -0.514 -0.070 RESID 115 (K): 0.755 -0.202 0.346 0.602 0.064 0.328 RESID 116 (I): 1.170 -0.249 -0.370 2.305 -0.185 0.327 RESID 117 (V): -0.387 -0.526 0.212 0.226 -0.327 0.020 RESID 118 (R): -0.983 -0.026 0.938 0.636 0.157 -0.043 RESID 119 (E): 2.102 -0.005 0.555 0.946 0.265 0.571 RESID 120 (F): 0.231 0.219 -0.340 -3.749 -1.213 1.455 RESID 121 (M): -1.127 -0.099 0.608 0.878 1.157 0.163 RESID 122 (Q): 0.507 0.084 0.879 -0.603 -0.543 -0.240 RESID 123 (K): 2.823 -0.142 0.215 0.213 -0.066 0.372 RESID 124 (A): 0.595 -0.148 -0.648 0.029 0.735 0.554 RESID 125 (G): -1.539 ----- -0.981 -0.638 ----- -0.285 RESID 126 (S): -1.863 -0.073 -0.735 -1.195 0.237 0.250 RESID 127 (L): 1.599 0.021 0.319 -0.007 0.765 0.223 RESID 128 (E): 2.965 -0.164 ----- 0.157 -0.553 0.291 RESID 131 (H): 10.628 ----- ----- ----- ----- -0.079 DATA CS_STAT_INFO N RMS: 2.049 ppm Count: 122 Average Difference: 0.293 +/- 2.036 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 129 Average Difference: -0.024 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 1.069 ppm Count: 121 Average Difference: 0.373 +/- 1.006 ppm DATA CS_STAT_INFO CA RMS: 0.896 ppm Count: 124 Average Difference: 0.068 +/- 0.897 ppm DATA CS_STAT_INFO CB RMS: 0.897 ppm Count: 121 Average Difference: -0.006 +/- 0.901 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 123 Average Difference: -0.124 +/- 0.403 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (I): HA 4.826 4.826 4.173 0.653 RESID 3 (I): C 173.405 173.405 175.590 -2.185 RESID 3 (I): CA 59.556 59.556 60.883 -1.327 RESID 3 (I): CB 40.508 40.508 39.073 1.435 RESID 3 (I): H 8.444 8.444 8.266 0.178 RESID 4 (L): N 127.785 127.785 128.787 -1.002 RESID 4 (L): HA 5.459 5.459 4.883 0.576 RESID 4 (L): C 174.832 174.832 176.242 -1.410 RESID 4 (L): CA 53.341 53.341 53.629 -0.288 RESID 4 (L): CB 45.313 45.313 42.867 2.446 RESID 4 (L): H 9.081 9.081 8.469 0.613 RESID 5 (I): N 123.010 123.010 125.299 -2.289 RESID 5 (I): HA 4.833 4.833 4.456 0.377 RESID 5 (I): C 173.357 173.357 175.308 -1.951 RESID 5 (I): CA 60.544 60.544 59.522 1.022 RESID 5 (I): CB 39.532 39.532 36.276 3.256 RESID 5 (I): H 8.765 8.765 8.365 0.400 RESID 6 (L): N 129.320 129.320 130.081 -0.761 RESID 6 (L): HA 5.346 5.346 5.003 0.343 RESID 6 (L): C 174.795 174.795 175.330 -0.535 RESID 6 (L): CA 53.000 53.000 53.471 -0.471 RESID 6 (L): CB 44.528 44.528 44.034 0.494 RESID 6 (L): H 9.235 9.235 8.202 1.033 RESID 7 (I): N 120.746 120.746 123.991 -3.245 RESID 7 (I): HA 5.181 5.181 4.793 0.388 RESID 7 (I): C 173.819 173.819 173.793 0.026 RESID 7 (I): CA 58.215 58.215 60.409 -2.194 RESID 7 (I): CB 40.154 40.154 41.976 -1.822 RESID 7 (I): H 8.931 8.931 8.831 0.100 RESID 8 (N): N 125.539 125.539 125.222 0.317 RESID 8 (N): HA 5.902 5.902 5.670 0.232 RESID 8 (N): C 176.478 176.478 173.760 2.718 RESID 8 (N): CA 51.104 51.104 51.776 -0.672 RESID 8 (N): CB 42.582 42.582 41.889 0.693 RESID 8 (N): H 8.634 8.634 8.853 -0.219 RESID 9 (T): N 118.493 118.493 119.928 -1.435 RESID 9 (T): HA 4.739 4.739 4.833 -0.094 RESID 9 (T): C 170.114 170.114 174.630 -4.516 RESID 9 (T): CA 60.689 60.689 59.452 1.237 RESID 9 (T): CB 67.766 67.766 71.284 -3.518 RESID 9 (T): H 8.044 8.044 8.303 -0.259 RESID 10 (N): N 123.266 123.266 123.775 -0.509 RESID 10 (N): HA 4.967 4.967 4.793 0.174 RESID 10 (N): C 174.601 174.601 174.852 -0.251 RESID 10 (N): CA 51.844 51.844 54.343 -2.499 RESID 10 (N): CB 39.316 39.316 39.298 0.018 RESID 10 (N): H 8.440 8.440 8.540 -0.100 RESID 11 (N): N 120.920 120.920 120.032 0.888 RESID 11 (N): HA 4.693 4.693 4.888 -0.195 RESID 11 (N): C 174.333 174.333 174.951 -0.618 RESID 11 (N): CA 52.436 52.436 53.124 -0.688 RESID 11 (N): CB 38.349 38.349 39.003 -0.654 RESID 11 (N): H 8.366 8.366 7.687 0.679 RESID 12 (D): N 126.315 126.315 124.480 1.835 RESID 12 (D): HA 4.273 4.273 4.352 -0.079 RESID 12 (D): C 178.089 178.089 177.822 0.267 RESID 12 (D): CA 57.608 57.608 57.771 -0.163 RESID 12 (D): CB 41.161 41.161 40.807 0.354 RESID 12 (D): H 8.586 8.586 8.897 -0.311 RESID 13 (E): N 119.325 119.325 119.931 -0.606 RESID 13 (E): HA 4.026 4.026 4.063 -0.037 RESID 13 (E): C 178.893 178.893 178.565 0.328 RESID 13 (E): CA 59.006 59.006 58.931 0.075 RESID 13 (E): CB 28.709 28.709 29.342 -0.633 RESID 13 (E): H 8.289 8.289 8.637 -0.348 RESID 14 (L): N 121.683 121.683 118.005 3.678 RESID 14 (L): HA 3.985 3.985 4.125 -0.140 RESID 14 (L): C 178.309 178.309 178.893 -0.584 RESID 14 (L): CA 57.261 57.261 56.922 0.339 RESID 14 (L): CB 40.105 40.105 40.832 -0.727 RESID 14 (L): H 7.577 7.577 8.326 -0.749 RESID 15 (I): N 119.483 119.483 119.000 0.483 RESID 15 (I): HA 3.219 3.219 3.574 -0.355 RESID 15 (I): C 177.138 177.138 177.527 -0.389 RESID 15 (I): CA 66.590 66.590 65.473 1.117 RESID 15 (I): CB 37.424 37.424 37.472 -0.048 RESID 15 (I): H 8.238 8.238 7.525 0.713 RESID 16 (K): N 117.596 117.596 119.113 -1.517 RESID 16 (K): HA 3.843 3.843 4.077 -0.234 RESID 16 (K): C 179.577 179.577 178.884 0.693 RESID 16 (K): CA 60.169 60.169 59.039 1.130 RESID 16 (K): CB 32.164 32.164 31.935 0.229 RESID 16 (K): H 7.604 7.604 7.758 -0.154 RESID 17 (K): N 118.832 118.832 120.242 -1.410 RESID 17 (K): HA 3.992 3.992 4.039 -0.047 RESID 17 (K): C 179.380 179.380 178.982 0.398 RESID 17 (K): CA 59.840 59.840 59.740 0.100 RESID 17 (K): CB 33.065 33.065 32.409 0.656 RESID 17 (K): H 7.583 7.583 7.771 -0.188 RESID 18 (I): N 120.961 120.961 119.808 1.153 RESID 18 (I): HA 3.372 3.372 3.651 -0.279 RESID 18 (I): C 176.967 176.967 177.740 -0.773 RESID 18 (I): CA 65.474 65.474 64.913 0.561 RESID 18 (I): CB 37.556 37.556 37.665 -0.109 RESID 18 (I): H 8.785 8.785 7.847 0.938 RESID 19 (K): N 118.324 118.324 120.214 -1.890 RESID 19 (K): HA 3.680 3.680 3.870 -0.190 RESID 19 (K): C 177.746 177.746 179.196 -1.450 RESID 19 (K): CA 60.853 60.853 60.098 0.755 RESID 19 (K): CB 32.326 32.326 32.165 0.161 RESID 19 (K): H 8.532 8.532 7.770 0.762 RESID 20 (K): N 116.284 116.284 118.179 -1.895 RESID 20 (K): HA 4.087 4.087 4.123 -0.036 RESID 20 (K): C 178.406 178.406 179.162 -0.756 RESID 20 (K): CA 58.539 58.539 58.364 0.175 RESID 20 (K): CB 31.981 31.981 31.772 0.209 RESID 20 (K): H 7.303 7.303 7.774 -0.471 RESID 21 (E): N 118.488 118.488 119.081 -0.593 RESID 21 (E): HA 3.963 3.963 4.051 -0.088 RESID 21 (E): C 179.088 179.088 179.152 -0.064 RESID 21 (E): CA 58.894 58.894 59.258 -0.364 RESID 21 (E): CB 29.434 29.434 29.558 -0.124 RESID 21 (E): H 7.665 7.665 7.867 -0.202 RESID 22 (V): N 109.032 109.032 112.525 -3.493 RESID 22 (V): HA 4.132 4.132 4.222 -0.090 RESID 22 (V): CA 62.799 62.799 63.873 -1.073 RESID 22 (V): CB 29.829 29.829 32.326 -2.497 RESID 22 (V): H 8.037 8.037 7.973 0.064 RESID 24 (N): HA 4.717 4.717 4.570 0.147 RESID 24 (N): CA 58.808 58.808 55.506 3.302 RESID 24 (N): CB 38.171 38.171 38.107 0.064 RESID 25 (Q): HA 4.646 4.646 4.555 0.091 RESID 25 (Q): C 175.692 175.692 176.509 -0.817 RESID 25 (Q): CB 29.018 29.018 29.093 -0.075 RESID 26 (G): N 106.368 106.368 107.113 -0.745 RESID 26 (G): C 174.382 174.382 174.355 0.027 RESID 26 (G): CA 45.957 45.957 45.628 0.329 RESID 26 (G): H 8.020 8.020 7.616 0.404 RESID 27 (Y): N 119.082 119.082 119.319 -0.237 RESID 27 (Y): HA 4.433 4.433 4.726 -0.293 RESID 27 (Y): C 174.528 174.528 175.423 -0.895 RESID 27 (Y): CA 58.054 58.054 57.686 0.368 RESID 27 (Y): CB 39.005 39.005 39.454 -0.449 RESID 27 (Y): H 7.845 7.845 8.258 -0.413 RESID 28 (Q): N 120.362 120.362 123.414 -3.052 RESID 28 (Q): HA 4.499 4.499 4.504 -0.005 RESID 28 (Q): C 174.625 174.625 175.169 -0.544 RESID 28 (Q): CA 54.380 54.380 54.415 -0.035 RESID 28 (Q): CB 30.455 30.455 28.865 1.590 RESID 28 (Q): H 8.338 8.338 8.257 0.081 RESID 29 (V): N 123.482 123.482 123.891 -0.409 RESID 29 (V): HA 5.043 5.043 4.689 0.354 RESID 29 (V): C 175.820 175.820 176.449 -0.629 RESID 29 (V): CA 61.488 61.488 61.630 -0.142 RESID 29 (V): CB 32.473 32.473 32.428 0.045 RESID 29 (V): H 8.776 8.776 8.463 0.313 RESID 30 (R): N 127.787 127.787 126.046 1.741 RESID 30 (R): HA 4.740 4.740 4.732 0.008 RESID 30 (R): C 173.332 173.332 174.330 -0.998 RESID 30 (R): CA 53.788 53.788 53.112 0.676 RESID 30 (R): CB 32.391 32.391 33.094 -0.703 RESID 30 (R): H 9.135 9.135 9.102 0.033 RESID 31 (D): N 121.895 121.895 122.017 -0.122 RESID 31 (D): HA 5.210 5.210 5.519 -0.309 RESID 31 (D): C 175.282 175.282 175.111 0.171 RESID 31 (D): CA 53.370 53.370 52.648 0.722 RESID 31 (D): CB 42.722 42.722 43.074 -0.352 RESID 31 (D): H 8.377 8.377 8.425 -0.048 RESID 32 (V): N 120.426 120.426 122.954 -2.528 RESID 32 (V): HA 4.248 4.248 4.336 -0.088 RESID 32 (V): C 174.114 174.114 175.314 -1.200 RESID 32 (V): CA 61.557 61.557 60.842 0.715 RESID 32 (V): CB 33.884 33.884 32.073 1.811 RESID 32 (V): H 8.441 8.441 8.587 -0.146 RESID 33 (N): N 122.700 122.700 125.687 -2.987 RESID 33 (N): HA 4.977 4.977 4.756 0.221 RESID 33 (N): C 174.235 174.235 174.465 -0.230 RESID 33 (N): CA 53.396 53.396 53.663 -0.266 RESID 33 (N): CB 40.869 40.869 39.615 1.254 RESID 33 (N): H 9.550 9.550 8.880 0.670 RESID 34 (D): N 114.885 114.885 117.696 -2.811 RESID 34 (D): HA 4.703 4.703 4.790 -0.087 RESID 34 (D): C 175.626 175.626 176.602 -0.976 RESID 34 (D): CA 53.483 53.483 53.164 0.319 RESID 34 (D): CB 42.396 42.396 43.374 -0.978 RESID 34 (D): H 7.616 7.616 7.699 -0.083 RESID 35 (S): N 114.381 114.381 118.193 -3.812 RESID 35 (S): HA 4.046 4.046 4.086 -0.040 RESID 35 (S): C 175.991 175.991 176.209 -0.218 RESID 35 (S): CA 61.446 61.446 61.735 -0.289 RESID 35 (S): CB 62.764 62.764 63.336 -0.572 RESID 35 (S): H 8.869 8.869 8.833 0.036 RESID 36 (D): N 124.695 124.695 121.526 3.169 RESID 36 (D): HA 4.519 4.519 4.400 0.119 RESID 36 (D): C 179.136 179.136 178.562 0.574 RESID 36 (D): CA 57.668 57.668 57.694 -0.026 RESID 36 (D): CB 40.284 40.284 40.570 -0.286 RESID 36 (D): H 8.388 8.388 8.067 0.321 RESID 37 (E): N 122.449 122.449 119.878 2.571 RESID 37 (E): HA 4.059 4.059 4.014 0.045 RESID 37 (E): C 178.698 178.698 178.804 -0.106 RESID 37 (E): CA 59.209 59.209 58.891 0.318 RESID 37 (E): CB 29.721 29.721 29.384 0.337 RESID 37 (E): H 9.009 9.009 7.740 1.269 RESID 38 (L): N 119.580 119.580 121.453 -1.873 RESID 38 (L): HA 3.911 3.911 3.957 -0.046 RESID 38 (L): C 177.649 177.649 178.636 -0.987 RESID 38 (L): CA 59.133 59.133 58.324 0.809 RESID 38 (L): CB 41.069 41.069 42.002 -0.933 RESID 38 (L): H 8.203 8.203 7.919 0.284 RESID 39 (K): N 118.404 118.404 116.840 1.564 RESID 39 (K): HA 3.841 3.841 4.054 -0.213 RESID 39 (K): C 179.577 179.577 179.360 0.217 RESID 39 (K): CA 59.866 59.866 59.278 0.588 RESID 39 (K): CB 32.048 32.048 32.193 -0.145 RESID 39 (K): H 7.829 7.829 7.853 -0.024 RESID 40 (K): N 119.271 119.271 120.377 -1.106 RESID 40 (K): HA 4.022 4.022 4.094 -0.072 RESID 40 (K): C 179.577 179.577 178.694 0.883 RESID 40 (K): CA 59.590 59.590 58.714 0.876 RESID 40 (K): CB 32.400 32.400 31.854 0.546 RESID 40 (K): H 7.779 7.779 7.769 0.010 RESID 41 (E): N 119.647 119.647 119.861 -0.214 RESID 41 (E): HA 4.263 4.263 4.069 0.194 RESID 41 (E): C 179.504 179.504 179.148 0.356 RESID 41 (E): CA 58.074 58.074 58.892 -0.818 RESID 41 (E): CB 28.246 28.246 28.991 -0.745 RESID 41 (E): H 8.721 8.721 8.030 0.691 RESID 42 (M): N 118.114 118.114 117.320 0.794 RESID 42 (M): HA 4.383 4.383 4.247 0.136 RESID 42 (M): C 179.185 179.185 178.545 0.640 RESID 42 (M): CA 57.054 57.054 57.526 -0.472 RESID 42 (M): CB 31.254 31.254 31.639 -0.385 RESID 42 (M): H 8.779 8.779 7.837 0.942 RESID 43 (K): N 120.740 120.740 119.707 1.033 RESID 43 (K): HA 4.088 4.088 4.019 0.069 RESID 43 (K): C 178.187 178.187 178.998 -0.811 RESID 43 (K): CA 59.390 59.390 59.638 -0.248 RESID 43 (K): CB 31.962 31.962 32.062 -0.100 RESID 43 (K): H 7.499 7.499 7.510 -0.011 RESID 44 (K): N 118.269 118.269 119.822 -1.553 RESID 44 (K): HA 4.061 4.061 4.133 -0.072 RESID 44 (K): C 179.601 179.601 179.232 0.369 RESID 44 (K): CA 59.500 59.500 58.300 1.200 RESID 44 (K): CB 32.070 32.070 31.955 0.115 RESID 44 (K): H 7.445 7.445 7.705 -0.260 RESID 45 (L): N 117.785 117.785 119.104 -1.319 RESID 45 (L): HA 4.148 4.148 4.095 0.053 RESID 45 (L): C 178.357 178.357 178.939 -0.582 RESID 45 (L): CA 57.187 57.187 57.620 -0.432 RESID 45 (L): CB 41.773 41.773 41.414 0.359 RESID 45 (L): H 8.161 8.161 8.365 -0.204 RESID 46 (A): N 118.538 118.538 121.785 -3.247 RESID 46 (A): HA 4.252 4.252 4.145 0.107 RESID 46 (A): C 178.893 178.893 179.377 -0.484 RESID 46 (A): CA 53.672 53.672 54.443 -0.771 RESID 46 (A): CB 18.882 18.882 18.470 0.412 RESID 46 (A): H 7.637 7.637 7.500 0.137 RESID 47 (E): N 115.492 115.492 117.936 -2.444 RESID 47 (E): HA 4.250 4.250 4.129 0.121 RESID 47 (E): C 176.478 176.478 177.592 -1.114 RESID 47 (E): CA 56.931 56.931 57.985 -1.054 RESID 47 (E): CB 30.417 30.417 30.242 0.175 RESID 47 (E): H 7.713 7.713 7.976 -0.263 RESID 48 (E): N 120.573 120.573 120.716 -0.143 RESID 48 (E): HA 4.373 4.373 4.322 0.051 RESID 48 (E): C 173.624 173.624 175.583 -1.959 RESID 48 (E): CA 56.021 56.021 55.905 0.116 RESID 48 (E): CB 29.910 29.910 30.335 -0.425 RESID 48 (E): H 7.748 7.748 7.897 -0.149 RESID 49 (K): N 124.420 124.420 123.780 0.640 RESID 49 (K): HA 4.318 4.318 4.221 0.097 RESID 49 (K): C 176.843 176.843 177.125 -0.282 RESID 49 (K): CA 56.517 56.517 55.975 0.542 RESID 49 (K): CB 32.462 32.462 33.353 -0.891 RESID 49 (K): H 8.607 8.607 8.519 0.088 RESID 50 (N): N 117.993 117.993 118.532 -0.539 RESID 50 (N): HA 4.624 4.624 4.517 0.107 RESID 50 (N): C 176.454 176.454 173.872 2.582 RESID 50 (N): CA 53.555 53.555 53.322 0.233 RESID 50 (N): CB 39.036 39.036 36.928 2.108 RESID 50 (N): H 8.723 8.723 8.634 0.089 RESID 51 (F): N 120.700 120.700 117.685 3.015 RESID 51 (F): HA 4.758 4.758 4.712 0.046 RESID 51 (F): CA 57.935 57.935 57.450 0.485 RESID 51 (F): CB 38.975 38.975 40.633 -1.658 RESID 51 (F): H 8.341 8.341 8.093 0.248 RESID 52 (E): HA 4.258 4.258 4.399 -0.141 RESID 52 (E): C 173.600 173.600 174.752 -1.152 RESID 52 (E): CA 56.254 56.254 55.145 1.109 RESID 52 (E): CB 33.459 33.459 32.220 1.239 RESID 53 (K): N 119.964 119.964 126.110 -6.146 RESID 53 (K): HA 4.689 4.689 4.437 0.252 RESID 53 (K): C 174.430 174.430 175.418 -0.988 RESID 53 (K): CA 55.356 55.356 55.108 0.248 RESID 53 (K): CB 31.445 31.445 33.316 -1.871 RESID 53 (K): H 7.962 7.962 8.567 -0.605 RESID 54 (I): N 124.730 124.730 124.084 0.646 RESID 54 (I): HA 4.846 4.846 4.710 0.136 RESID 54 (I): C 173.089 173.089 175.622 -2.533 RESID 54 (I): CA 59.264 59.264 58.650 0.614 RESID 54 (I): CB 41.953 41.953 38.284 3.669 RESID 54 (I): H 8.804 8.804 8.502 0.302 RESID 55 (L): N 130.086 130.086 130.021 0.065 RESID 55 (L): HA 5.641 5.641 4.825 0.816 RESID 55 (L): C 174.430 174.430 175.209 -0.779 RESID 55 (L): CA 53.502 53.502 54.449 -0.947 RESID 55 (L): CB 45.202 45.202 43.947 1.255 RESID 55 (L): H 9.103 9.103 8.377 0.726 RESID 56 (I): N 125.983 125.983 125.336 0.647 RESID 56 (I): HA 5.057 5.057 5.111 -0.054 RESID 56 (I): C 174.089 174.089 175.250 -1.161 RESID 56 (I): CA 59.110 59.110 58.518 0.592 RESID 56 (I): CB 39.823 39.823 39.732 0.091 RESID 56 (I): H 9.182 9.182 8.573 0.609 RESID 57 (I): N 127.241 127.241 126.231 1.010 RESID 57 (I): HA 4.912 4.912 5.030 -0.118 RESID 57 (I): C 174.869 174.869 174.785 0.084 RESID 57 (I): CA 59.255 59.255 59.956 -0.701 RESID 57 (I): CB 38.951 38.951 41.243 -2.292 RESID 57 (I): H 8.541 8.541 9.019 -0.478 RESID 58 (S): N 119.270 119.270 120.043 -0.773 RESID 58 (S): HA 5.007 5.007 5.067 -0.060 RESID 58 (S): C 174.211 174.211 173.914 0.297 RESID 58 (S): CA 56.727 56.727 56.567 0.160 RESID 58 (S): CB 66.615 66.615 65.394 1.222 RESID 58 (S): H 8.810 8.810 8.739 0.071 RESID 59 (N): N 122.382 122.382 125.368 -2.986 RESID 59 (N): HA 4.711 4.711 5.076 -0.365 RESID 59 (N): C 174.795 174.795 174.960 -0.165 RESID 59 (N): CA 52.507 52.507 54.051 -1.544 RESID 59 (N): CB 38.962 38.962 39.173 -0.211 RESID 59 (N): H 8.794 8.794 8.933 -0.139 RESID 60 (D): N 119.744 119.744 119.440 0.304 RESID 60 (D): HA 4.863 4.863 4.760 0.103 RESID 60 (D): C 176.015 176.015 176.419 -0.404 RESID 60 (D): CA 53.097 53.097 53.011 0.086 RESID 60 (D): CB 42.949 42.949 43.156 -0.207 RESID 60 (D): H 7.857 7.857 7.479 0.378 RESID 61 (K): N 125.818 125.818 125.087 0.731 RESID 61 (K): HA 3.722 3.722 4.127 -0.405 RESID 61 (K): C 177.673 177.673 178.212 -0.539 RESID 61 (K): CA 59.632 59.632 59.596 0.036 RESID 61 (K): CB 31.518 31.518 32.365 -0.848 RESID 61 (K): H 8.904 8.904 8.625 0.279 RESID 62 (Q): N 118.918 118.918 120.549 -1.631 RESID 62 (Q): HA 4.105 4.105 4.180 -0.075 RESID 62 (Q): C 178.747 178.747 178.059 0.688 RESID 62 (Q): CA 58.301 58.301 58.823 -0.522 RESID 62 (Q): CB 27.448 27.448 28.306 -0.858 RESID 62 (Q): H 8.434 8.434 7.791 0.643 RESID 63 (L): N 120.071 120.071 120.202 -0.131 RESID 63 (L): HA 4.134 4.134 3.981 0.153 RESID 63 (L): C 178.552 178.552 178.854 -0.302 RESID 63 (L): CA 56.643 56.643 57.679 -1.036 RESID 63 (L): CB 40.894 40.894 41.669 -0.775 RESID 63 (L): H 7.671 7.671 8.251 -0.580 RESID 64 (L): N 117.705 117.705 119.809 -2.104 RESID 64 (L): HA 3.907 3.907 3.859 0.048 RESID 64 (L): C 172.526 172.526 178.529 -6.003 RESID 64 (L): CA 57.778 57.778 58.435 -0.657 RESID 64 (L): CB 41.350 41.350 41.906 -0.556 RESID 64 (L): H 7.626 7.626 7.560 0.066 RESID 65 (K): N 118.311 118.311 118.463 -0.152 RESID 65 (K): HA 3.794 3.794 3.917 -0.123 RESID 65 (K): C 178.479 178.479 178.882 -0.403 RESID 65 (K): CA 60.226 60.226 60.023 0.203 RESID 65 (K): CB 32.266 32.266 32.084 0.182 RESID 65 (K): H 8.038 8.038 7.837 0.201 RESID 66 (E): N 119.362 119.362 120.079 -0.717 RESID 66 (E): HA 4.026 4.026 4.049 -0.023 RESID 66 (E): C 178.893 178.893 178.938 -0.045 RESID 66 (E): CA 59.119 59.119 59.159 -0.040 RESID 66 (E): CB 29.262 29.262 29.524 -0.262 RESID 66 (E): H 7.803 7.803 7.743 0.060 RESID 67 (M): N 118.398 118.398 119.867 -1.469 RESID 67 (M): HA 3.948 3.948 4.059 -0.111 RESID 67 (M): C 177.527 177.527 178.397 -0.870 RESID 67 (M): CA 59.963 59.963 59.471 0.492 RESID 67 (M): CB 33.443 33.443 32.568 0.875 RESID 67 (M): H 8.394 8.394 8.083 0.311 RESID 68 (L): N 118.269 118.269 118.210 0.059 RESID 68 (L): HA 3.779 3.779 3.832 -0.053 RESID 68 (L): C 178.869 178.869 179.373 -0.504 RESID 68 (L): CA 57.941 57.941 57.519 0.422 RESID 68 (L): CB 40.875 40.875 41.385 -0.510 RESID 68 (L): H 8.471 8.471 7.980 0.491 RESID 69 (E): N 118.681 118.681 119.128 -0.447 RESID 69 (E): HA 4.055 4.055 4.118 -0.063 RESID 69 (E): C 179.063 179.063 179.304 -0.241 RESID 69 (E): CA 59.424 59.424 59.212 0.212 RESID 69 (E): CB 29.140 29.140 29.621 -0.481 RESID 69 (E): H 7.627 7.627 7.911 -0.284 RESID 70 (L): N 119.503 119.503 120.314 -0.811 RESID 70 (L): HA 4.161 4.161 4.080 0.081 RESID 70 (L): C 179.699 179.699 179.058 0.641 RESID 70 (L): CA 57.774 57.774 57.660 0.114 RESID 70 (L): CB 41.944 41.944 42.087 -0.143 RESID 70 (L): H 7.717 7.717 7.654 0.063 RESID 71 (I): N 116.791 116.791 118.788 -1.997 RESID 71 (I): HA 3.737 3.737 3.682 0.055 RESID 71 (I): C 178.357 178.357 178.155 0.202 RESID 71 (I): CA 64.242 64.242 65.047 -0.805 RESID 71 (I): CB 37.901 37.901 37.529 0.372 RESID 71 (I): H 8.598 8.598 8.210 0.388 RESID 72 (S): N 116.517 116.517 115.763 0.754 RESID 72 (S): HA 4.365 4.365 4.250 0.115 RESID 72 (S): C 176.845 176.845 176.284 0.561 RESID 72 (S): CA 61.365 61.365 61.691 -0.325 RESID 72 (S): CB 62.780 62.780 62.969 -0.189 RESID 72 (S): H 8.023 8.023 8.047 -0.024 RESID 73 (K): N 120.731 120.731 120.349 0.382 RESID 73 (K): HA 4.291 4.291 4.098 0.193 RESID 73 (K): C 177.771 177.771 178.058 -0.287 RESID 73 (K): CA 57.476 57.476 57.723 -0.247 RESID 73 (K): CB 32.146 32.146 31.875 0.272 RESID 73 (K): H 7.723 7.723 7.348 0.375 RESID 74 (L): N 117.572 117.572 117.021 0.551 RESID 74 (L): HA 4.227 4.227 4.101 0.126 RESID 74 (L): C 177.332 177.332 177.635 -0.303 RESID 74 (L): CA 55.199 55.199 55.014 0.185 RESID 74 (L): CB 41.486 41.486 42.076 -0.590 RESID 74 (L): H 7.609 7.609 7.312 0.297 RESID 75 (G): N 105.991 105.991 106.115 -0.124 RESID 75 (G): C 174.771 174.771 174.654 0.117 RESID 75 (G): CA 45.842 45.842 45.703 0.139 RESID 75 (G): H 7.925 7.925 7.591 0.334 RESID 76 (Y): N 118.452 118.452 119.434 -0.982 RESID 76 (Y): HA 4.778 4.778 4.451 0.327 RESID 76 (Y): C 175.234 175.234 176.080 -0.846 RESID 76 (Y): CA 55.504 55.504 56.301 -0.797 RESID 76 (Y): CB 37.962 37.962 39.293 -1.331 RESID 76 (Y): H 7.366 7.366 7.389 -0.023 RESID 77 (K): N 122.866 122.866 122.299 0.567 RESID 77 (K): HA 4.548 4.548 4.222 0.326 RESID 77 (K): C 174.138 174.138 175.374 -1.236 RESID 77 (K): CA 55.070 55.070 56.310 -1.240 RESID 77 (K): CB 32.217 32.217 32.019 0.198 RESID 77 (K): H 8.290 8.290 8.661 -0.371 RESID 78 (V): N 124.071 124.071 124.145 -0.074 RESID 78 (V): HA 5.166 5.166 4.823 0.343 RESID 78 (V): C 174.162 174.162 174.488 -0.326 RESID 78 (V): CA 60.229 60.229 60.613 -0.384 RESID 78 (V): CB 34.355 34.355 32.862 1.492 RESID 78 (V): H 7.830 7.830 8.305 -0.475 RESID 79 (F): N 126.174 126.174 126.233 -0.059 RESID 79 (F): HA 4.567 4.567 4.618 -0.051 RESID 79 (F): C 173.357 173.357 174.411 -1.054 RESID 79 (F): CA 55.953 55.953 56.091 -0.138 RESID 79 (F): CB 40.184 40.184 39.770 0.414 RESID 79 (F): H 8.374 8.374 8.059 0.315 RESID 80 (L): N 123.959 123.959 126.366 -2.407 RESID 80 (L): HA 5.546 5.546 5.412 0.134 RESID 80 (L): C 173.503 173.503 174.725 -1.222 RESID 80 (L): CA 53.998 53.998 52.968 1.030 RESID 80 (L): CB 45.667 45.667 45.617 0.050 RESID 80 (L): H 8.601 8.601 8.819 -0.218 RESID 81 (L): N 126.694 126.694 128.362 -1.668 RESID 81 (L): HA 5.269 5.269 5.363 -0.094 RESID 81 (L): C 173.649 173.649 174.618 -0.969 RESID 81 (L): CA 53.064 53.064 53.313 -0.249 RESID 81 (L): CB 45.777 45.777 45.005 0.772 RESID 81 (L): H 9.063 9.063 8.812 0.251 RESID 82 (L): N 124.888 124.888 128.030 -3.142 RESID 82 (L): HA 4.911 4.911 4.948 -0.037 RESID 82 (L): C 174.479 174.479 175.088 -0.609 RESID 82 (L): CA 53.135 53.135 53.872 -0.737 RESID 82 (L): CB 44.222 44.222 43.361 0.861 RESID 82 (L): H 8.864 8.864 9.079 -0.215 RESID 83 (Q): N 122.153 122.153 125.030 -2.877 RESID 83 (Q): HA 5.260 5.260 5.149 0.111 RESID 83 (Q): C 174.333 174.333 174.253 0.080 RESID 83 (Q): CA 54.586 54.586 54.460 0.126 RESID 83 (Q): CB 29.870 29.870 31.235 -1.365 RESID 83 (Q): H 8.437 8.437 8.783 -0.346 RESID 84 (D): N 124.451 124.451 125.344 -0.893 RESID 84 (D): HA 4.502 4.502 4.888 -0.386 RESID 84 (D): C 174.308 174.308 175.978 -1.670 RESID 84 (D): CA 54.015 54.015 53.410 0.605 RESID 84 (D): CB 43.771 43.771 44.300 -0.529 RESID 84 (D): H 8.205 8.205 7.912 0.293 RESID 85 (Q): N 120.202 120.202 120.656 -0.454 RESID 85 (Q): HA 4.334 4.334 4.197 0.137 RESID 85 (Q): C 175.431 175.431 176.437 -1.006 RESID 85 (Q): CA 56.595 56.595 56.935 -0.340 RESID 85 (Q): CB 29.334 29.334 29.357 -0.023 RESID 85 (Q): H 8.617 8.617 8.538 0.079 RESID 86 (D): N 120.508 120.508 122.838 -2.330 RESID 86 (D): HA 4.685 4.685 4.761 -0.076 RESID 86 (D): C 175.747 175.747 175.952 -0.205 RESID 86 (D): CA 53.512 53.512 54.220 -0.708 RESID 86 (D): CB 40.957 40.957 40.901 0.056 RESID 86 (D): H 8.691 8.691 8.105 0.586 RESID 87 (E): N 123.604 123.604 123.498 0.106 RESID 87 (E): HA 4.035 4.035 4.028 0.007 RESID 87 (E): C 177.771 177.771 177.708 0.063 RESID 87 (E): CA 58.522 58.522 59.607 -1.085 RESID 87 (E): CB 29.575 29.575 29.823 -0.248 RESID 87 (E): H 8.642 8.642 8.249 0.393 RESID 88 (N): N 118.838 118.838 118.462 0.376 RESID 88 (N): HA 4.561 4.561 4.488 0.073 RESID 88 (N): C 177.089 177.089 177.603 -0.514 RESID 88 (N): CA 55.642 55.642 56.433 -0.791 RESID 88 (N): CB 38.166 38.166 37.450 0.716 RESID 88 (N): H 8.527 8.527 8.656 -0.129 RESID 89 (E): N 120.947 120.947 119.745 1.202 RESID 89 (E): HA 4.147 4.147 4.199 -0.052 RESID 89 (E): C 178.357 178.357 178.915 -0.558 RESID 89 (E): CA 58.251 58.251 58.545 -0.294 RESID 89 (E): CB 29.244 29.244 29.260 -0.016 RESID 89 (E): H 8.221 8.221 7.774 0.447 RESID 90 (L): N 119.582 119.582 121.546 -1.964 RESID 90 (L): HA 4.205 4.205 4.162 0.043 RESID 90 (L): C 177.917 177.917 178.472 -0.555 RESID 90 (L): CA 56.944 56.944 58.098 -1.154 RESID 90 (L): CB 42.456 42.456 41.787 0.669 RESID 90 (L): H 8.047 8.047 8.369 -0.322 RESID 91 (E): N 119.029 119.029 118.996 0.033 RESID 91 (E): HA 4.073 4.073 3.969 0.104 RESID 91 (E): C 178.284 178.284 178.767 -0.483 RESID 91 (E): CA 59.129 59.129 59.579 -0.450 RESID 91 (E): CB 28.970 28.970 29.196 -0.226 RESID 91 (E): H 7.940 7.940 8.026 -0.086 RESID 92 (E): N 118.667 118.667 119.235 -0.568 RESID 92 (E): HA 4.032 4.032 4.049 -0.017 RESID 92 (E): C 178.103 178.103 179.203 -1.100 RESID 92 (E): CA 59.252 59.252 59.183 0.069 RESID 92 (E): CB 28.932 28.932 29.462 -0.530 RESID 92 (E): H 8.088 8.088 7.556 0.532 RESID 93 (F): N 120.118 120.118 120.199 -0.081 RESID 93 (F): HA 4.340 4.340 4.246 0.094 RESID 93 (F): C 176.894 176.894 177.514 -0.620 RESID 93 (F): CA 60.445 60.445 60.481 -0.036 RESID 93 (F): CB 38.987 38.987 39.286 -0.299 RESID 93 (F): H 8.103 8.103 8.174 -0.071 RESID 94 (K): N 118.941 118.941 119.517 -0.576 RESID 94 (K): HA 3.617 3.617 3.796 -0.179 RESID 94 (K): C 177.600 177.600 178.969 -1.369 RESID 94 (K): CA 60.076 60.076 58.970 1.106 RESID 94 (K): CB 32.465 32.465 32.104 0.361 RESID 94 (K): H 8.606 8.606 8.071 0.535 RESID 95 (R): N 117.194 117.194 117.692 -0.498 RESID 95 (R): HA 4.150 4.150 4.053 0.097 RESID 95 (R): C 179.404 179.404 178.787 0.617 RESID 95 (R): CA 59.103 59.103 57.858 1.245 RESID 95 (R): CB 29.819 29.819 29.176 0.643 RESID 95 (R): H 8.159 8.159 7.951 0.208 RESID 96 (K): N 119.582 119.582 120.000 -0.418 RESID 96 (K): HA 4.065 4.065 4.062 0.003 RESID 96 (K): C 179.034 179.034 179.152 -0.118 RESID 96 (K): CA 58.934 58.934 59.063 -0.129 RESID 96 (K): CB 32.069 32.069 31.718 0.351 RESID 96 (K): H 7.786 7.786 7.505 0.281 RESID 97 (I): N 118.550 118.550 118.612 -0.062 RESID 97 (I): HA 3.938 3.938 3.708 0.230 RESID 97 (I): C 178.284 178.284 177.589 0.695 RESID 97 (I): CA 62.569 62.569 64.389 -1.820 RESID 97 (I): CB 37.206 37.206 37.762 -0.556 RESID 97 (I): H 7.831 7.831 7.173 0.658 RESID 98 (E): N 121.984 121.984 120.496 1.488 RESID 98 (E): HA 4.336 4.336 3.972 0.364 RESID 98 (E): C 180.040 180.040 178.396 1.644 RESID 98 (E): CA 58.950 58.950 58.775 0.175 RESID 98 (E): CB 29.435 29.435 29.820 -0.385 RESID 98 (E): H 8.670 8.670 8.043 0.627 RESID 99 (S): N 115.499 115.499 113.864 1.635 RESID 99 (S): HA 4.343 4.343 4.238 0.105 RESID 99 (S): C 174.820 174.820 176.285 -1.465 RESID 99 (S): CA 60.410 60.410 60.531 -0.121 RESID 99 (S): CB 62.680 62.680 62.802 -0.122 RESID 99 (S): H 8.099 8.099 7.564 0.535 RESID 100 (Q): N 119.301 119.301 117.796 1.505 RESID 100 (Q): HA 4.310 4.310 4.130 0.180 RESID 100 (Q): C 175.857 175.857 175.739 0.118 RESID 100 (Q): CA 55.926 55.926 55.390 0.536 RESID 100 (Q): CB 29.212 29.212 28.813 0.399 RESID 100 (Q): H 7.623 7.623 7.411 0.212 RESID 101 (G): N 105.765 105.765 107.236 -1.471 RESID 101 (G): C 173.748 173.748 173.725 0.023 RESID 101 (G): CA 45.203 45.203 45.139 0.064 RESID 101 (G): H 7.945 7.945 7.360 0.585 RESID 102 (Y): N 117.993 117.993 117.573 0.420 RESID 102 (Y): HA 4.672 4.672 4.502 0.170 RESID 102 (Y): C 174.747 174.747 174.941 -0.194 RESID 102 (Y): CA 56.254 56.254 55.591 0.663 RESID 102 (Y): CB 39.048 39.048 40.813 -1.765 RESID 102 (Y): H 6.890 6.890 7.341 -0.451 RESID 103 (E): N 122.864 122.864 124.748 -1.884 RESID 103 (E): HA 4.507 4.507 4.342 0.165 RESID 103 (E): C 174.162 174.162 175.005 -0.843 RESID 103 (E): CA 56.384 56.384 55.783 0.601 RESID 103 (E): CB 30.371 30.371 28.869 1.502 RESID 103 (E): H 8.318 8.318 8.496 -0.178 RESID 104 (V): N 124.342 124.342 127.359 -3.017 RESID 104 (V): HA 5.228 5.228 4.901 0.327 RESID 104 (V): C 174.235 174.235 175.866 -1.631 RESID 104 (V): CA 59.280 59.280 61.287 -2.007 RESID 104 (V): CB 34.167 34.167 32.380 1.787 RESID 104 (V): H 8.651 8.651 7.938 0.713 RESID 105 (R): N 124.856 124.856 128.875 -4.019 RESID 105 (R): HA 4.915 4.915 4.765 0.150 RESID 105 (R): C 173.917 173.917 175.485 -1.568 RESID 105 (R): CA 52.465 52.465 53.860 -1.395 RESID 105 (R): CB 32.955 32.955 33.477 -0.522 RESID 105 (R): H 8.705 8.705 9.057 -0.352 RESID 106 (K): N 121.499 121.499 122.129 -0.630 RESID 106 (K): HA 5.578 5.578 5.346 0.232 RESID 106 (K): C 174.820 174.820 176.018 -1.198 RESID 106 (K): CA 53.868 53.868 55.584 -1.716 RESID 106 (K): CB 35.299 35.299 34.303 0.996 RESID 106 (K): H 8.807 8.807 8.446 0.361 RESID 107 (V): N 118.792 118.792 121.308 -2.516 RESID 107 (V): HA 4.615 4.615 4.509 0.106 RESID 107 (V): C 173.332 173.332 174.481 -1.149 RESID 107 (V): CA 60.222 60.222 60.183 0.039 RESID 107 (V): CB 35.234 35.234 34.952 0.282 RESID 107 (V): H 8.555 8.555 8.343 0.212 RESID 108 (T): N 114.072 114.072 118.291 -4.219 RESID 108 (T): HA 4.781 4.781 4.633 0.148 RESID 108 (T): C 174.625 174.625 174.916 -0.291 RESID 108 (T): CA 62.221 62.221 62.304 -0.083 RESID 108 (T): CB 69.975 69.975 70.110 -0.135 RESID 108 (T): H 8.604 8.604 8.514 0.090 RESID 109 (D): N 122.574 122.574 123.482 -0.908 RESID 109 (D): HA 4.738 4.738 4.862 -0.124 RESID 109 (D): C 175.796 175.796 176.922 -1.126 RESID 109 (D): CA 53.849 53.849 54.333 -0.484 RESID 109 (D): CB 43.688 43.688 43.192 0.496 RESID 109 (D): H 8.036 8.036 7.782 0.254 RESID 110 (D): N 122.852 122.852 121.784 1.068 RESID 110 (D): HA 4.095 4.095 4.304 -0.209 RESID 110 (D): C 177.527 177.527 177.676 -0.149 RESID 110 (D): CA 57.388 57.388 57.630 -0.242 RESID 110 (D): CB 40.301 40.301 40.342 -0.041 RESID 110 (D): H 8.696 8.696 8.759 -0.063 RESID 111 (E): N 119.144 119.144 118.884 0.260 RESID 111 (E): HA 3.988 3.988 4.080 -0.092 RESID 111 (E): C 179.942 179.942 178.616 1.326 RESID 111 (E): CA 59.357 59.357 59.162 0.195 RESID 111 (E): CB 28.496 28.496 29.270 -0.774 RESID 111 (E): H 8.213 8.213 8.631 -0.418 RESID 112 (E): N 121.400 121.400 120.481 0.919 RESID 112 (E): HA 3.997 3.997 4.045 -0.048 RESID 112 (E): C 178.430 178.430 178.080 0.350 RESID 112 (E): CA 58.749 58.749 58.755 -0.007 RESID 112 (E): CB 29.194 29.194 29.334 -0.140 RESID 112 (E): H 8.234 8.234 8.281 -0.047 RESID 113 (A): N 120.316 120.316 122.368 -2.052 RESID 113 (A): HA 3.800 3.800 4.045 -0.245 RESID 113 (A): C 178.430 178.430 179.723 -1.293 RESID 113 (A): CA 55.382 55.382 55.102 0.280 RESID 113 (A): CB 18.602 18.602 18.150 0.452 RESID 113 (A): H 8.118 8.118 7.645 0.473 RESID 114 (L): N 116.901 116.901 117.210 -0.309 RESID 114 (L): HA 3.713 3.713 3.831 -0.118 RESID 114 (L): C 178.431 178.431 179.182 -0.751 RESID 114 (L): CA 57.675 57.675 57.468 0.207 RESID 114 (L): CB 40.936 40.936 41.273 -0.337 RESID 114 (L): H 7.743 7.743 7.647 0.096 RESID 115 (K): N 119.066 119.066 119.221 -0.155 RESID 115 (K): HA 3.800 3.800 4.037 -0.237 RESID 115 (K): C 179.404 179.404 179.051 0.353 RESID 115 (K): CA 59.883 59.883 58.393 1.490 RESID 115 (K): CB 32.178 32.178 31.889 0.289 RESID 115 (K): H 7.617 7.617 7.435 0.182 RESID 116 (I): N 120.613 120.613 119.284 1.329 RESID 116 (I): HA 3.460 3.460 3.559 -0.099 RESID 116 (I): C 177.016 177.016 178.027 -1.011 RESID 116 (I): CA 64.122 64.122 63.251 0.871 RESID 116 (I): CB 36.323 36.323 36.343 -0.020 RESID 116 (I): H 8.004 8.004 7.924 0.080 RESID 117 (V): N 120.234 120.234 119.731 0.503 RESID 117 (V): HA 3.260 3.260 3.598 -0.338 RESID 117 (V): C 177.746 177.746 177.332 0.414 RESID 117 (V): CA 67.505 67.505 67.600 -0.095 RESID 117 (V): CB 30.753 30.753 31.082 -0.329 RESID 117 (V): H 8.121 8.121 7.846 0.275 RESID 118 (R): N 118.415 118.415 119.077 -0.662 RESID 118 (R): HA 3.893 3.893 3.960 -0.067 RESID 118 (R): C 178.966 178.966 178.518 0.448 RESID 118 (R): CA 60.169 60.169 59.177 0.992 RESID 118 (R): CB 29.702 29.702 29.542 0.160 RESID 118 (R): H 8.026 8.026 7.399 0.627 RESID 119 (E): N 122.419 122.419 120.413 2.006 RESID 119 (E): HA 4.027 4.027 4.074 -0.047 RESID 119 (E): C 179.429 179.429 178.883 0.546 RESID 119 (E): CA 59.530 59.530 58.523 1.006 RESID 119 (E): CB 28.961 28.961 28.774 0.187 RESID 119 (E): H 7.918 7.918 8.120 -0.202 RESID 120 (F): N 119.597 119.597 120.048 -0.451 RESID 120 (F): HA 4.022 4.022 3.930 0.092 RESID 120 (F): C 177.698 177.698 177.995 -0.297 RESID 120 (F): CA 56.868 56.868 60.068 -3.200 RESID 120 (F): CB 36.753 36.753 38.004 -1.251 RESID 120 (F): H 8.826 8.826 8.012 0.814 RESID 121 (M): N 116.596 116.596 116.577 0.019 RESID 121 (M): HA 3.931 3.931 3.956 -0.025 RESID 121 (M): C 179.577 179.577 178.509 1.068 RESID 121 (M): CA 59.785 59.785 58.793 0.992 RESID 121 (M): CB 33.643 33.643 31.999 1.644 RESID 121 (M): H 8.317 8.317 8.096 0.221 RESID 122 (Q): N 120.565 120.565 120.001 0.564 RESID 122 (Q): HA 4.135 4.135 4.070 0.065 RESID 122 (Q): C 178.893 178.893 177.502 1.391 RESID 122 (Q): CA 58.745 58.745 58.441 0.304 RESID 122 (Q): CB 28.020 28.020 28.085 -0.065 RESID 122 (Q): H 8.054 8.054 7.779 0.275 RESID 123 (K): N 121.605 121.605 119.752 1.853 RESID 123 (K): HA 4.025 4.025 3.926 0.099 RESID 123 (K): C 179.307 179.307 179.082 0.225 RESID 123 (K): CA 59.243 59.243 59.454 -0.211 RESID 123 (K): CB 32.306 32.306 32.231 0.075 RESID 123 (K): H 8.400 8.400 8.025 0.375 RESID 124 (A): N 121.873 121.873 120.648 1.225 RESID 124 (A): HA 4.144 4.144 4.080 0.064 RESID 124 (A): C 179.112 179.112 179.644 -0.532 RESID 124 (A): CA 54.652 54.652 54.928 -0.276 RESID 124 (A): CB 18.934 18.934 18.090 0.844 RESID 124 (A): H 8.601 8.601 7.953 0.648 RESID 125 (G): N 104.755 104.755 104.157 0.598 RESID 125 (G): C 175.553 175.553 175.974 -0.421 RESID 125 (G): CA 46.291 46.291 47.156 -0.865 RESID 125 (G): H 7.949 7.949 8.209 -0.260 RESID 126 (S): N 116.080 116.080 116.271 -0.191 RESID 126 (S): HA 4.447 4.447 4.400 0.047 RESID 126 (S): C 175.504 175.504 175.268 0.236 RESID 126 (S): CA 59.965 59.965 61.051 -1.086 RESID 126 (S): CB 63.460 63.460 63.139 0.321 RESID 126 (S): H 7.861 7.861 7.481 0.380 RESID 127 (L): N 122.372 122.372 120.359 2.013 RESID 127 (L): HA 4.282 4.282 4.004 0.278 RESID 127 (L): C 177.990 177.990 178.022 -0.032 RESID 127 (L): CA 56.217 56.217 56.810 -0.593 RESID 127 (L): CB 42.073 42.073 42.296 -0.223 RESID 127 (L): H 7.882 7.882 7.401 0.481 RESID 128 (E): N 119.775 119.775 116.918 2.857 RESID 128 (E): HA 3.908 3.908 3.870 0.038 RESID 128 (E): CA 57.611 57.611 58.929 -1.318 RESID 128 (E): CB 29.830 29.830 29.553 0.277 RESID 128 (E): H 8.084 8.084 7.708 0.376 RESID 131 (H): N 125.272 125.272 123.223 2.049 RESID 131 (H): H 8.059 8.059 8.354 -0.295 N HA C CA CB H RESID 4 (L): -1.002 0.576 -1.410 -0.288 2.446 0.613 RESID 5 (I): -2.289 0.377 -1.951 1.022 3.256 0.400 RESID 6 (L): -0.761 0.343 -0.535 -0.471 0.494 1.033 RESID 7 (I): -3.245 0.388 0.026 -2.194 -1.822 0.100 RESID 8 (N): 0.317 0.232 2.718 -0.672 0.693 -0.219 RESID 9 (T): -1.435 -0.094 -4.516 1.237 -3.518 -0.259 RESID 10 (N): -0.509 0.174 -0.251 -2.499 0.018 -0.100 RESID 11 (N): 0.888 -0.195 -0.618 -0.688 -0.654 0.679 RESID 12 (D): 1.835 -0.079 0.267 -0.163 0.354 -0.311 RESID 13 (E): -0.606 -0.037 0.328 0.075 -0.633 -0.348 RESID 14 (L): 3.678 -0.140 -0.584 0.339 -0.727 -0.749 RESID 15 (I): 0.483 -0.355 -0.389 1.117 -0.048 0.713 RESID 16 (K): -1.517 -0.234 0.693 1.130 0.229 -0.154 RESID 17 (K): -1.410 -0.047 0.398 0.100 0.656 -0.188 RESID 18 (I): 1.153 -0.279 -0.773 0.561 -0.109 0.938 RESID 19 (K): -1.890 -0.190 -1.450 0.755 0.161 0.762 RESID 20 (K): -1.895 -0.036 -0.756 0.175 0.209 -0.471 RESID 21 (E): -0.593 -0.088 -0.064 -0.364 -0.124 -0.202 RESID 22 (V): -3.493 -0.090 ----- -1.073 -2.497 0.064 RESID 24 (N): ----- 0.147 ----- 3.302 0.064 ----- RESID 25 (Q): ----- 0.091 -0.817 ----- -0.075 ----- RESID 26 (G): -0.745 ----- 0.027 0.329 ----- 0.404 RESID 27 (Y): -0.237 -0.293 -0.895 0.368 -0.449 -0.413 RESID 28 (Q): -3.052 -0.005 -0.544 -0.035 1.590 0.081 RESID 29 (V): -0.409 0.354 -0.629 -0.142 0.045 0.313 RESID 30 (R): 1.741 0.008 -0.998 0.676 -0.703 0.033 RESID 31 (D): -0.122 -0.309 0.171 0.722 -0.352 -0.048 RESID 32 (V): -2.528 -0.088 -1.200 0.715 1.811 -0.146 RESID 33 (N): -2.987 0.221 -0.230 -0.266 1.254 0.670 RESID 34 (D): -2.811 -0.087 -0.976 0.319 -0.978 -0.083 RESID 35 (S): -3.812 -0.040 -0.218 -0.289 -0.572 0.036 RESID 36 (D): 3.169 0.119 0.574 -0.026 -0.286 0.321 RESID 37 (E): 2.571 0.045 -0.106 0.318 0.337 1.269 RESID 38 (L): -1.873 -0.046 -0.987 0.809 -0.933 0.284 RESID 39 (K): 1.564 -0.213 0.217 0.588 -0.145 -0.024 RESID 40 (K): -1.106 -0.072 0.883 0.876 0.546 0.010 RESID 41 (E): -0.214 0.194 0.356 -0.818 -0.745 0.691 RESID 42 (M): 0.794 0.136 0.640 -0.472 -0.385 0.942 RESID 43 (K): 1.033 0.069 -0.811 -0.248 -0.100 -0.011 RESID 44 (K): -1.553 -0.072 0.369 1.200 0.115 -0.260 RESID 45 (L): -1.319 0.053 -0.582 -0.432 0.359 -0.204 RESID 46 (A): -3.247 0.107 -0.484 -0.771 0.412 0.137 RESID 47 (E): -2.444 0.121 -1.114 -1.054 0.175 -0.263 RESID 48 (E): -0.143 0.051 -1.959 0.116 -0.425 -0.149 RESID 49 (K): 0.640 0.097 -0.282 0.542 -0.891 0.088 RESID 50 (N): -0.539 0.107 2.582 0.233 2.108 0.089 RESID 51 (F): 3.015 0.046 ----- 0.485 -1.658 0.248 RESID 52 (E): ----- -0.141 -1.152 1.109 1.239 ----- RESID 53 (K): -6.146 0.252 -0.988 0.248 -1.871 -0.605 RESID 54 (I): 0.646 0.136 -2.533 0.614 3.669 0.302 RESID 55 (L): 0.065 0.816 -0.779 -0.947 1.255 0.726 RESID 56 (I): 0.647 -0.054 -1.161 0.592 0.091 0.609 RESID 57 (I): 1.010 -0.118 0.084 -0.701 -2.292 -0.478 RESID 58 (S): -0.773 -0.060 0.297 0.160 1.222 0.071 RESID 59 (N): -2.986 -0.365 -0.165 -1.544 -0.211 -0.139 RESID 60 (D): 0.304 0.103 -0.404 0.086 -0.207 0.378 RESID 61 (K): 0.731 -0.405 -0.539 0.036 -0.848 0.279 RESID 62 (Q): -1.631 -0.075 0.688 -0.522 -0.858 0.643 RESID 63 (L): -0.131 0.153 -0.302 -1.036 -0.775 -0.580 RESID 64 (L): -2.104 0.048 -6.003 -0.657 -0.556 0.066 RESID 65 (K): -0.152 -0.123 -0.403 0.203 0.182 0.201 RESID 66 (E): -0.717 -0.023 -0.045 -0.040 -0.262 0.060 RESID 67 (M): -1.469 -0.111 -0.870 0.492 0.875 0.311 RESID 68 (L): 0.059 -0.053 -0.504 0.422 -0.510 0.491 RESID 69 (E): -0.447 -0.063 -0.241 0.212 -0.481 -0.284 RESID 70 (L): -0.811 0.081 0.641 0.114 -0.143 0.063 RESID 71 (I): -1.997 0.055 0.202 -0.805 0.372 0.388 RESID 72 (S): 0.754 0.115 0.561 -0.325 -0.189 -0.024 RESID 73 (K): 0.382 0.193 -0.287 -0.247 0.272 0.375 RESID 74 (L): 0.551 0.126 -0.303 0.185 -0.590 0.297 RESID 75 (G): -0.124 ----- 0.117 0.139 ----- 0.334 RESID 76 (Y): -0.982 0.327 -0.846 -0.797 -1.331 -0.023 RESID 77 (K): 0.567 0.326 -1.236 -1.240 0.198 -0.371 RESID 78 (V): -0.074 0.343 -0.326 -0.384 1.492 -0.475 RESID 79 (F): -0.059 -0.051 -1.054 -0.138 0.414 0.315 RESID 80 (L): -2.407 0.134 -1.222 1.030 0.050 -0.218 RESID 81 (L): -1.668 -0.094 -0.969 -0.249 0.772 0.251 RESID 82 (L): -3.142 -0.037 -0.609 -0.737 0.861 -0.215 RESID 83 (Q): -2.877 0.111 0.080 0.126 -1.365 -0.346 RESID 84 (D): -0.893 -0.386 -1.670 0.605 -0.529 0.293 RESID 85 (Q): -0.454 0.137 -1.006 -0.340 -0.023 0.079 RESID 86 (D): -2.330 -0.076 -0.205 -0.708 0.056 0.586 RESID 87 (E): 0.106 0.007 0.063 -1.085 -0.248 0.393 RESID 88 (N): 0.376 0.073 -0.514 -0.791 0.716 -0.129 RESID 89 (E): 1.202 -0.052 -0.558 -0.294 -0.016 0.447 RESID 90 (L): -1.964 0.043 -0.555 -1.154 0.669 -0.322 RESID 91 (E): 0.033 0.104 -0.483 -0.450 -0.226 -0.086 RESID 92 (E): -0.568 -0.017 -1.100 0.069 -0.530 0.532 RESID 93 (F): -0.081 0.094 -0.620 -0.036 -0.299 -0.071 RESID 94 (K): -0.576 -0.179 -1.369 1.106 0.361 0.535 RESID 95 (R): -0.498 0.097 0.617 1.245 0.643 0.208 RESID 96 (K): -0.418 0.003 -0.118 -0.129 0.351 0.281 RESID 97 (I): -0.062 0.230 0.695 -1.820 -0.556 0.658 RESID 98 (E): 1.488 0.364 1.644 0.175 -0.385 0.627 RESID 99 (S): 1.635 0.105 -1.465 -0.121 -0.122 0.535 RESID 100 (Q): 1.505 0.180 0.118 0.536 0.399 0.212 RESID 101 (G): -1.471 ----- 0.023 0.064 ----- 0.585 RESID 102 (Y): 0.420 0.170 -0.194 0.663 -1.765 -0.451 RESID 103 (E): -1.884 0.165 -0.843 0.601 1.502 -0.178 RESID 104 (V): -3.017 0.327 -1.631 -2.007 1.787 0.713 RESID 105 (R): -4.019 0.150 -1.568 -1.395 -0.522 -0.352 RESID 106 (K): -0.630 0.232 -1.198 -1.716 0.996 0.361 RESID 107 (V): -2.516 0.106 -1.149 0.039 0.282 0.212 RESID 108 (T): -4.219 0.148 -0.291 -0.083 -0.135 0.090 RESID 109 (D): -0.908 -0.124 -1.126 -0.484 0.496 0.254 RESID 110 (D): 1.068 -0.209 -0.149 -0.242 -0.041 -0.063 RESID 111 (E): 0.260 -0.092 1.326 0.195 -0.774 -0.418 RESID 112 (E): 0.919 -0.048 0.350 -0.007 -0.140 -0.047 RESID 113 (A): -2.052 -0.245 -1.293 0.280 0.452 0.473 RESID 114 (L): -0.309 -0.118 -0.751 0.207 -0.337 0.096 RESID 115 (K): -0.155 -0.237 0.353 1.490 0.289 0.182 RESID 116 (I): 1.329 -0.099 -1.011 0.871 -0.020 0.080 RESID 117 (V): 0.503 -0.338 0.414 -0.095 -0.329 0.275 RESID 118 (R): -0.662 -0.067 0.448 0.992 0.160 0.627 RESID 119 (E): 2.006 -0.047 0.546 1.006 0.187 -0.202 RESID 120 (F): -0.451 0.092 -0.297 -3.200 -1.251 0.814 RESID 121 (M): 0.019 -0.025 1.068 0.992 1.644 0.221 RESID 122 (Q): 0.564 0.065 1.391 0.304 -0.065 0.275 RESID 123 (K): 1.853 0.099 0.225 -0.211 0.075 0.375 RESID 124 (A): 1.225 0.064 -0.532 -0.276 0.844 0.648 RESID 125 (G): 0.598 ----- -0.421 -0.865 ----- -0.260 RESID 126 (S): -0.191 0.047 0.236 -1.086 0.321 0.380 RESID 127 (L): 2.013 0.278 -0.032 -0.593 -0.223 0.481 RESID 128 (E): 2.857 0.038 ----- -1.318 0.277 0.376 RESID 131 (H): 2.049 ----- ----- ----- ----- -0.295 DATA CS_STAT_INFO N RMS: 1.755 ppm Count: 122 Average Difference: 0.477 +/- 1.695 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 129 Average Difference: -0.057 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 1.133 ppm Count: 121 Average Difference: 0.421 +/- 1.056 ppm DATA CS_STAT_INFO CA RMS: 0.878 ppm Count: 124 Average Difference: 0.079 +/- 0.878 ppm DATA CS_STAT_INFO CB RMS: 1.003 ppm Count: 121 Average Difference: -0.036 +/- 1.007 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 123 Average Difference: -0.154 +/- 0.387 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (I): HA 4.826 4.826 5.030 -0.204 RESID 3 (I): C 173.405 173.405 175.284 -1.879 RESID 3 (I): CA 59.556 59.556 60.170 -0.615 RESID 3 (I): CB 40.508 40.508 38.764 1.744 RESID 3 (I): H 8.444 8.444 8.435 0.009 RESID 4 (L): N 127.785 127.785 127.837 -0.052 RESID 4 (L): HA 5.459 5.459 5.059 0.400 RESID 4 (L): C 174.832 174.832 176.212 -1.380 RESID 4 (L): CA 53.341 53.341 53.184 0.157 RESID 4 (L): CB 45.313 45.313 43.757 1.556 RESID 4 (L): H 9.081 9.081 8.555 0.526 RESID 5 (I): N 123.010 123.010 124.232 -1.222 RESID 5 (I): HA 4.833 4.833 4.469 0.364 RESID 5 (I): C 173.357 173.357 175.078 -1.721 RESID 5 (I): CA 60.544 60.544 59.202 1.342 RESID 5 (I): CB 39.532 39.532 36.691 2.841 RESID 5 (I): H 8.765 8.765 8.222 0.543 RESID 6 (L): N 129.320 129.320 130.108 -0.788 RESID 6 (L): HA 5.346 5.346 5.261 0.085 RESID 6 (L): C 174.795 174.795 175.432 -0.637 RESID 6 (L): CA 53.000 53.000 53.146 -0.146 RESID 6 (L): CB 44.528 44.528 43.907 0.621 RESID 6 (L): H 9.235 9.235 8.132 1.103 RESID 7 (I): N 120.746 120.746 124.718 -3.972 RESID 7 (I): HA 5.181 5.181 4.783 0.398 RESID 7 (I): C 173.819 173.819 173.841 -0.022 RESID 7 (I): CA 58.215 58.215 60.462 -2.247 RESID 7 (I): CB 40.154 40.154 41.790 -1.636 RESID 7 (I): H 8.931 8.931 8.930 0.001 RESID 8 (N): N 125.539 125.539 125.729 -0.190 RESID 8 (N): HA 5.902 5.902 5.311 0.591 RESID 8 (N): C 176.478 176.478 173.709 2.769 RESID 8 (N): CA 51.104 51.104 51.935 -0.831 RESID 8 (N): CB 42.582 42.582 41.702 0.880 RESID 8 (N): H 8.634 8.634 8.692 -0.058 RESID 9 (T): N 118.493 118.493 118.906 -0.413 RESID 9 (T): HA 4.739 4.739 4.799 -0.060 RESID 9 (T): C 170.114 170.114 174.616 -4.502 RESID 9 (T): CA 60.689 60.689 60.520 0.169 RESID 9 (T): CB 67.766 67.766 71.261 -3.495 RESID 9 (T): H 8.044 8.044 8.483 -0.439 RESID 10 (N): N 123.266 123.266 124.695 -1.429 RESID 10 (N): HA 4.967 4.967 4.815 0.152 RESID 10 (N): C 174.601 174.601 175.084 -0.483 RESID 10 (N): CA 51.844 51.844 54.149 -2.305 RESID 10 (N): CB 39.316 39.316 38.989 0.327 RESID 10 (N): H 8.440 8.440 8.990 -0.550 RESID 11 (N): N 120.920 120.920 119.985 0.935 RESID 11 (N): HA 4.693 4.693 4.830 -0.137 RESID 11 (N): C 174.333 174.333 174.617 -0.284 RESID 11 (N): CA 52.436 52.436 52.482 -0.046 RESID 11 (N): CB 38.349 38.349 38.675 -0.326 RESID 11 (N): H 8.366 8.366 7.768 0.598 RESID 12 (D): N 126.315 126.315 123.716 2.599 RESID 12 (D): HA 4.273 4.273 4.320 -0.047 RESID 12 (D): C 178.089 178.089 177.541 0.548 RESID 12 (D): CA 57.608 57.608 57.437 0.172 RESID 12 (D): CB 41.161 41.161 40.962 0.199 RESID 12 (D): H 8.586 8.586 8.802 -0.216 RESID 13 (E): N 119.325 119.325 120.694 -1.369 RESID 13 (E): HA 4.026 4.026 4.016 0.010 RESID 13 (E): C 178.893 178.893 178.383 0.510 RESID 13 (E): CA 59.006 59.006 59.277 -0.271 RESID 13 (E): CB 28.709 28.709 29.263 -0.554 RESID 13 (E): H 8.289 8.289 8.479 -0.190 RESID 14 (L): N 121.683 121.683 119.064 2.619 RESID 14 (L): HA 3.985 3.985 4.096 -0.111 RESID 14 (L): C 178.309 178.309 179.110 -0.801 RESID 14 (L): CA 57.261 57.261 56.969 0.291 RESID 14 (L): CB 40.105 40.105 40.909 -0.804 RESID 14 (L): H 7.577 7.577 7.492 0.085 RESID 15 (I): N 119.483 119.483 119.591 -0.108 RESID 15 (I): HA 3.219 3.219 3.512 -0.293 RESID 15 (I): C 177.138 177.138 177.883 -0.745 RESID 15 (I): CA 66.590 66.590 65.737 0.853 RESID 15 (I): CB 37.424 37.424 37.553 -0.129 RESID 15 (I): H 8.238 8.238 7.649 0.589 RESID 16 (K): N 117.596 117.596 118.802 -1.206 RESID 16 (K): HA 3.843 3.843 4.031 -0.188 RESID 16 (K): C 179.577 179.577 178.975 0.602 RESID 16 (K): CA 60.169 60.169 59.378 0.791 RESID 16 (K): CB 32.164 32.164 32.079 0.085 RESID 16 (K): H 7.604 7.604 7.800 -0.196 RESID 17 (K): N 118.832 118.832 120.028 -1.196 RESID 17 (K): HA 3.992 3.992 4.071 -0.079 RESID 17 (K): C 179.380 179.380 179.065 0.315 RESID 17 (K): CA 59.840 59.840 59.561 0.279 RESID 17 (K): CB 33.065 33.065 32.434 0.630 RESID 17 (K): H 7.583 7.583 7.637 -0.054 RESID 18 (I): N 120.961 120.961 120.455 0.506 RESID 18 (I): HA 3.372 3.372 3.623 -0.251 RESID 18 (I): C 176.967 176.967 177.499 -0.532 RESID 18 (I): CA 65.474 65.474 65.665 -0.190 RESID 18 (I): CB 37.556 37.556 37.797 -0.241 RESID 18 (I): H 8.785 8.785 8.233 0.552 RESID 19 (K): N 118.324 118.324 119.333 -1.009 RESID 19 (K): HA 3.680 3.680 3.919 -0.239 RESID 19 (K): C 177.746 177.746 179.269 -1.523 RESID 19 (K): CA 60.853 60.853 59.840 1.013 RESID 19 (K): CB 32.326 32.326 32.099 0.227 RESID 19 (K): H 8.532 8.532 7.787 0.745 RESID 20 (K): N 116.284 116.284 119.525 -3.241 RESID 20 (K): HA 4.087 4.087 4.120 -0.033 RESID 20 (K): C 178.406 178.406 179.083 -0.677 RESID 20 (K): CA 58.539 58.539 58.594 -0.055 RESID 20 (K): CB 31.981 31.981 31.918 0.063 RESID 20 (K): H 7.303 7.303 7.640 -0.337 RESID 21 (E): N 118.488 118.488 119.046 -0.558 RESID 21 (E): HA 3.963 3.963 4.021 -0.058 RESID 21 (E): C 179.088 179.088 179.377 -0.289 RESID 21 (E): CA 58.894 58.894 59.329 -0.435 RESID 21 (E): CB 29.434 29.434 29.515 -0.081 RESID 21 (E): H 7.665 7.665 7.997 -0.332 RESID 22 (V): N 109.032 109.032 114.053 -5.021 RESID 22 (V): HA 4.132 4.132 4.170 -0.038 RESID 22 (V): CA 62.799 62.799 64.580 -1.781 RESID 22 (V): CB 29.829 29.829 31.342 -1.513 RESID 22 (V): H 8.037 8.037 8.116 -0.079 RESID 24 (N): HA 4.717 4.717 4.545 0.172 RESID 24 (N): CA 58.808 58.808 55.622 3.186 RESID 24 (N): CB 38.171 38.171 38.420 -0.249 RESID 25 (Q): HA 4.646 4.646 4.504 0.142 RESID 25 (Q): C 175.692 175.692 176.651 -0.959 RESID 25 (Q): CB 29.018 29.018 28.298 0.720 RESID 26 (G): N 106.368 106.368 107.466 -1.098 RESID 26 (G): C 174.382 174.382 173.967 0.415 RESID 26 (G): CA 45.957 45.957 45.343 0.615 RESID 26 (G): H 8.020 8.020 7.705 0.315 RESID 27 (Y): N 119.082 119.082 119.703 -0.621 RESID 27 (Y): HA 4.433 4.433 4.836 -0.403 RESID 27 (Y): C 174.528 174.528 175.237 -0.709 RESID 27 (Y): CA 58.054 58.054 57.542 0.512 RESID 27 (Y): CB 39.005 39.005 39.344 -0.340 RESID 27 (Y): H 7.845 7.845 8.289 -0.444 RESID 28 (Q): N 120.362 120.362 123.811 -3.449 RESID 28 (Q): HA 4.499 4.499 4.555 -0.056 RESID 28 (Q): C 174.625 174.625 174.642 -0.017 RESID 28 (Q): CA 54.380 54.380 54.929 -0.549 RESID 28 (Q): CB 30.455 30.455 29.422 1.033 RESID 28 (Q): H 8.338 8.338 8.221 0.117 RESID 29 (V): N 123.482 123.482 124.045 -0.563 RESID 29 (V): HA 5.043 5.043 5.037 0.006 RESID 29 (V): C 175.820 175.820 176.476 -0.656 RESID 29 (V): CA 61.488 61.488 60.865 0.622 RESID 29 (V): CB 32.473 32.473 32.672 -0.199 RESID 29 (V): H 8.776 8.776 8.513 0.263 RESID 30 (R): N 127.787 127.787 125.403 2.384 RESID 30 (R): HA 4.740 4.740 4.603 0.137 RESID 30 (R): C 173.332 173.332 174.776 -1.444 RESID 30 (R): CA 53.788 53.788 53.196 0.592 RESID 30 (R): CB 32.391 32.391 31.498 0.893 RESID 30 (R): H 9.135 9.135 8.864 0.271 RESID 31 (D): N 121.895 121.895 125.629 -3.734 RESID 31 (D): HA 5.210 5.210 5.163 0.047 RESID 31 (D): C 175.282 175.282 175.967 -0.685 RESID 31 (D): CA 53.370 53.370 54.635 -1.265 RESID 31 (D): CB 42.722 42.722 41.505 1.217 RESID 31 (D): H 8.377 8.377 8.649 -0.272 RESID 32 (V): N 120.426 120.426 125.097 -4.671 RESID 32 (V): HA 4.248 4.248 4.350 -0.102 RESID 32 (V): C 174.114 174.114 174.413 -0.299 RESID 32 (V): CA 61.557 61.557 61.394 0.163 RESID 32 (V): CB 33.884 33.884 33.067 0.817 RESID 32 (V): H 8.441 8.441 8.808 -0.367 RESID 33 (N): N 122.700 122.700 122.471 0.229 RESID 33 (N): HA 4.977 4.977 4.811 0.166 RESID 33 (N): C 174.235 174.235 173.857 0.378 RESID 33 (N): CA 53.396 53.396 52.531 0.865 RESID 33 (N): CB 40.869 40.869 39.850 1.019 RESID 33 (N): H 9.550 9.550 8.904 0.646 RESID 34 (D): N 114.885 114.885 119.075 -4.190 RESID 34 (D): HA 4.703 4.703 4.709 -0.006 RESID 34 (D): C 175.626 175.626 176.702 -1.076 RESID 34 (D): CA 53.483 53.483 53.345 0.138 RESID 34 (D): CB 42.396 42.396 43.050 -0.654 RESID 34 (D): H 7.616 7.616 7.703 -0.087 RESID 35 (S): N 114.381 114.381 119.200 -4.819 RESID 35 (S): HA 4.046 4.046 4.196 -0.150 RESID 35 (S): C 175.991 175.991 175.997 -0.006 RESID 35 (S): CA 61.446 61.446 61.473 -0.027 RESID 35 (S): CB 62.764 62.764 63.349 -0.585 RESID 35 (S): H 8.869 8.869 8.915 -0.046 RESID 36 (D): N 124.695 124.695 121.572 3.123 RESID 36 (D): HA 4.519 4.519 4.443 0.076 RESID 36 (D): C 179.136 179.136 178.683 0.453 RESID 36 (D): CA 57.668 57.668 57.412 0.256 RESID 36 (D): CB 40.284 40.284 40.546 -0.262 RESID 36 (D): H 8.388 8.388 7.981 0.407 RESID 37 (E): N 122.449 122.449 119.997 2.452 RESID 37 (E): HA 4.059 4.059 4.095 -0.036 RESID 37 (E): C 178.698 178.698 178.914 -0.216 RESID 37 (E): CA 59.209 59.209 58.841 0.368 RESID 37 (E): CB 29.721 29.721 29.438 0.283 RESID 37 (E): H 9.009 9.009 8.000 1.009 RESID 38 (L): N 119.580 119.580 121.880 -2.300 RESID 38 (L): HA 3.911 3.911 4.002 -0.091 RESID 38 (L): C 177.649 177.649 178.887 -1.238 RESID 38 (L): CA 59.133 59.133 58.353 0.780 RESID 38 (L): CB 41.069 41.069 42.032 -0.963 RESID 38 (L): H 8.203 8.203 7.767 0.436 RESID 39 (K): N 118.404 118.404 118.207 0.197 RESID 39 (K): HA 3.841 3.841 3.989 -0.148 RESID 39 (K): C 179.577 179.577 179.227 0.350 RESID 39 (K): CA 59.866 59.866 59.870 -0.004 RESID 39 (K): CB 32.048 32.048 32.337 -0.289 RESID 39 (K): H 7.829 7.829 7.980 -0.151 RESID 40 (K): N 119.271 119.271 118.727 0.544 RESID 40 (K): HA 4.022 4.022 4.064 -0.042 RESID 40 (K): C 179.577 179.577 179.165 0.412 RESID 40 (K): CA 59.590 59.590 59.709 -0.119 RESID 40 (K): CB 32.400 32.400 32.195 0.205 RESID 40 (K): H 7.779 7.779 7.937 -0.158 RESID 41 (E): N 119.647 119.647 121.092 -1.445 RESID 41 (E): HA 4.263 4.263 4.132 0.131 RESID 41 (E): C 179.504 179.504 178.769 0.735 RESID 41 (E): CA 58.074 58.074 58.878 -0.804 RESID 41 (E): CB 28.246 28.246 29.144 -0.898 RESID 41 (E): H 8.721 8.721 8.139 0.582 RESID 42 (M): N 118.114 118.114 117.985 0.129 RESID 42 (M): HA 4.383 4.383 4.305 0.078 RESID 42 (M): C 179.185 179.185 178.744 0.441 RESID 42 (M): CA 57.054 57.054 56.896 0.158 RESID 42 (M): CB 31.254 31.254 31.451 -0.197 RESID 42 (M): H 8.779 8.779 7.747 1.032 RESID 43 (K): N 120.740 120.740 120.125 0.615 RESID 43 (K): HA 4.088 4.088 4.050 0.038 RESID 43 (K): C 178.187 178.187 178.781 -0.594 RESID 43 (K): CA 59.390 59.390 59.586 -0.196 RESID 43 (K): CB 31.962 31.962 31.660 0.302 RESID 43 (K): H 7.499 7.499 7.836 -0.337 RESID 44 (K): N 118.269 118.269 119.413 -1.144 RESID 44 (K): HA 4.061 4.061 4.117 -0.056 RESID 44 (K): C 179.601 179.601 179.331 0.270 RESID 44 (K): CA 59.500 59.500 59.572 -0.072 RESID 44 (K): CB 32.070 32.070 32.156 -0.086 RESID 44 (K): H 7.445 7.445 7.678 -0.233 RESID 45 (L): N 117.785 117.785 119.775 -1.990 RESID 45 (L): HA 4.148 4.148 4.226 -0.078 RESID 45 (L): C 178.357 178.357 179.849 -1.492 RESID 45 (L): CA 57.187 57.187 57.612 -0.425 RESID 45 (L): CB 41.773 41.773 41.975 -0.202 RESID 45 (L): H 8.161 8.161 8.288 -0.127 RESID 46 (A): N 118.538 118.538 121.963 -3.425 RESID 46 (A): HA 4.252 4.252 4.332 -0.080 RESID 46 (A): C 178.893 178.893 179.619 -0.726 RESID 46 (A): CA 53.672 53.672 54.281 -0.609 RESID 46 (A): CB 18.882 18.882 18.785 0.097 RESID 46 (A): H 7.637 7.637 7.849 -0.212 RESID 47 (E): N 115.492 115.492 116.319 -0.827 RESID 47 (E): HA 4.250 4.250 4.174 0.076 RESID 47 (E): C 176.478 176.478 176.588 -0.110 RESID 47 (E): CA 56.931 56.931 57.456 -0.525 RESID 47 (E): CB 30.417 30.417 29.913 0.504 RESID 47 (E): H 7.713 7.713 7.967 -0.254 RESID 48 (E): N 120.573 120.573 114.229 6.344 RESID 48 (E): HA 4.373 4.373 4.155 0.218 RESID 48 (E): C 173.624 173.624 176.036 -2.412 RESID 48 (E): CA 56.021 56.021 57.990 -1.969 RESID 48 (E): CB 29.910 29.910 27.376 2.534 RESID 48 (E): H 7.748 7.748 8.069 -0.321 RESID 49 (K): N 124.420 124.420 118.255 6.165 RESID 49 (K): HA 4.318 4.318 4.170 0.148 RESID 49 (K): C 176.843 176.843 176.893 -0.050 RESID 49 (K): CA 56.517 56.517 57.862 -1.345 RESID 49 (K): CB 32.462 32.462 32.938 -0.476 RESID 49 (K): H 8.607 8.607 7.614 0.993 RESID 50 (N): N 117.993 117.993 119.523 -1.530 RESID 50 (N): HA 4.624 4.624 4.854 -0.230 RESID 50 (N): C 176.454 176.454 174.737 1.717 RESID 50 (N): CA 53.555 53.555 51.579 1.976 RESID 50 (N): CB 39.036 39.036 37.876 1.160 RESID 50 (N): H 8.723 8.723 7.904 0.819 RESID 51 (F): N 120.700 120.700 123.925 -3.225 RESID 51 (F): HA 4.758 4.758 4.359 0.399 RESID 51 (F): CA 57.935 57.935 58.720 -0.785 RESID 51 (F): CB 38.975 38.975 39.790 -0.815 RESID 51 (F): H 8.341 8.341 8.472 -0.131 RESID 52 (E): HA 4.258 4.258 4.018 0.240 RESID 52 (E): C 173.600 173.600 176.015 -2.415 RESID 52 (E): CA 56.254 56.254 56.540 -0.286 RESID 52 (E): CB 33.459 33.459 30.204 3.255 RESID 53 (K): N 119.964 119.964 124.050 -4.086 RESID 53 (K): HA 4.689 4.689 4.124 0.565 RESID 53 (K): C 174.430 174.430 175.406 -0.976 RESID 53 (K): CA 55.356 55.356 55.177 0.179 RESID 53 (K): CB 31.445 31.445 30.572 0.873 RESID 53 (K): H 7.962 7.962 8.436 -0.474 RESID 54 (I): N 124.730 124.730 124.847 -0.117 RESID 54 (I): HA 4.846 4.846 4.743 0.103 RESID 54 (I): C 173.089 173.089 175.616 -2.527 RESID 54 (I): CA 59.264 59.264 58.377 0.887 RESID 54 (I): CB 41.953 41.953 38.194 3.760 RESID 54 (I): H 8.804 8.804 8.200 0.604 RESID 55 (L): N 130.086 130.086 129.632 0.454 RESID 55 (L): HA 5.641 5.641 4.832 0.809 RESID 55 (L): C 174.430 174.430 175.337 -0.907 RESID 55 (L): CA 53.502 53.502 54.206 -0.704 RESID 55 (L): CB 45.202 45.202 43.938 1.264 RESID 55 (L): H 9.103 9.103 8.246 0.857 RESID 56 (I): N 125.983 125.983 127.120 -1.137 RESID 56 (I): HA 5.057 5.057 4.606 0.451 RESID 56 (I): C 174.089 174.089 175.082 -0.993 RESID 56 (I): CA 59.110 59.110 58.977 0.133 RESID 56 (I): CB 39.823 39.823 37.804 2.019 RESID 56 (I): H 9.182 9.182 8.649 0.533 RESID 57 (I): N 127.241 127.241 129.483 -2.242 RESID 57 (I): HA 4.912 4.912 4.809 0.103 RESID 57 (I): C 174.869 174.869 175.178 -0.309 RESID 57 (I): CA 59.255 59.255 60.591 -1.336 RESID 57 (I): CB 38.951 38.951 38.971 -0.020 RESID 57 (I): H 8.541 8.541 8.426 0.115 RESID 58 (S): N 119.270 119.270 123.423 -4.153 RESID 58 (S): HA 5.007 5.007 5.286 -0.279 RESID 58 (S): C 174.211 174.211 174.886 -0.675 RESID 58 (S): CA 56.727 56.727 56.136 0.591 RESID 58 (S): CB 66.615 66.615 64.907 1.708 RESID 58 (S): H 8.810 8.810 8.080 0.730 RESID 59 (N): N 122.382 122.382 125.892 -3.510 RESID 59 (N): HA 4.711 4.711 4.608 0.103 RESID 59 (N): C 174.795 174.795 175.426 -0.631 RESID 59 (N): CA 52.507 52.507 55.297 -2.790 RESID 59 (N): CB 38.962 38.962 38.969 -0.007 RESID 59 (N): H 8.794 8.794 8.507 0.287 RESID 60 (D): N 119.744 119.744 119.228 0.516 RESID 60 (D): HA 4.863 4.863 4.759 0.104 RESID 60 (D): C 176.015 176.015 176.419 -0.404 RESID 60 (D): CA 53.097 53.097 53.102 -0.005 RESID 60 (D): CB 42.949 42.949 42.947 0.002 RESID 60 (D): H 7.857 7.857 7.677 0.180 RESID 61 (K): N 125.818 125.818 124.927 0.891 RESID 61 (K): HA 3.722 3.722 4.167 -0.445 RESID 61 (K): C 177.673 177.673 178.311 -0.638 RESID 61 (K): CA 59.632 59.632 59.508 0.124 RESID 61 (K): CB 31.518 31.518 32.435 -0.917 RESID 61 (K): H 8.904 8.904 8.678 0.226 RESID 62 (Q): N 118.918 118.918 120.523 -1.605 RESID 62 (Q): HA 4.105 4.105 4.200 -0.095 RESID 62 (Q): C 178.747 178.747 177.784 0.963 RESID 62 (Q): CA 58.301 58.301 58.605 -0.305 RESID 62 (Q): CB 27.448 27.448 27.988 -0.540 RESID 62 (Q): H 8.434 8.434 7.762 0.672 RESID 63 (L): N 120.071 120.071 120.030 0.041 RESID 63 (L): HA 4.134 4.134 4.057 0.077 RESID 63 (L): C 178.552 178.552 179.077 -0.525 RESID 63 (L): CA 56.643 56.643 57.527 -0.884 RESID 63 (L): CB 40.894 40.894 41.649 -0.755 RESID 63 (L): H 7.671 7.671 8.171 -0.500 RESID 64 (L): N 117.705 117.705 120.523 -2.818 RESID 64 (L): HA 3.907 3.907 3.919 -0.012 RESID 64 (L): C 172.526 172.526 178.281 -5.755 RESID 64 (L): CA 57.778 57.778 58.437 -0.659 RESID 64 (L): CB 41.350 41.350 41.828 -0.478 RESID 64 (L): H 7.626 7.626 7.833 -0.207 RESID 65 (K): N 118.311 118.311 119.297 -0.986 RESID 65 (K): HA 3.794 3.794 3.895 -0.101 RESID 65 (K): C 178.479 178.479 178.971 -0.492 RESID 65 (K): CA 60.226 60.226 60.114 0.112 RESID 65 (K): CB 32.266 32.266 32.250 0.016 RESID 65 (K): H 8.038 8.038 7.726 0.312 RESID 66 (E): N 119.362 119.362 118.025 1.337 RESID 66 (E): HA 4.026 4.026 4.076 -0.050 RESID 66 (E): C 178.893 178.893 179.135 -0.242 RESID 66 (E): CA 59.119 59.119 58.698 0.421 RESID 66 (E): CB 29.262 29.262 29.079 0.183 RESID 66 (E): H 7.803 7.803 8.086 -0.283 RESID 67 (M): N 118.398 118.398 120.561 -2.163 RESID 67 (M): HA 3.948 3.948 4.119 -0.171 RESID 67 (M): C 177.527 177.527 178.122 -0.595 RESID 67 (M): CA 59.963 59.963 58.447 1.516 RESID 67 (M): CB 33.443 33.443 32.406 1.037 RESID 67 (M): H 8.394 8.394 7.930 0.464 RESID 68 (L): N 118.269 118.269 117.688 0.581 RESID 68 (L): HA 3.779 3.779 3.871 -0.092 RESID 68 (L): C 178.869 178.869 179.340 -0.471 RESID 68 (L): CA 57.941 57.941 57.440 0.501 RESID 68 (L): CB 40.875 40.875 41.132 -0.257 RESID 68 (L): H 8.471 8.471 7.918 0.553 RESID 69 (E): N 118.681 118.681 119.972 -1.291 RESID 69 (E): HA 4.055 4.055 4.114 -0.059 RESID 69 (E): C 179.063 179.063 179.282 -0.219 RESID 69 (E): CA 59.424 59.424 59.498 -0.075 RESID 69 (E): CB 29.140 29.140 29.743 -0.603 RESID 69 (E): H 7.627 7.627 8.351 -0.724 RESID 70 (L): N 119.503 119.503 120.690 -1.187 RESID 70 (L): HA 4.161 4.161 4.043 0.118 RESID 70 (L): C 179.699 179.699 179.041 0.658 RESID 70 (L): CA 57.774 57.774 57.883 -0.109 RESID 70 (L): CB 41.944 41.944 42.020 -0.076 RESID 70 (L): H 7.717 7.717 7.890 -0.173 RESID 71 (I): N 116.791 116.791 118.854 -2.063 RESID 71 (I): HA 3.737 3.737 3.664 0.073 RESID 71 (I): C 178.357 178.357 178.120 0.237 RESID 71 (I): CA 64.242 64.242 65.180 -0.938 RESID 71 (I): CB 37.901 37.901 37.707 0.194 RESID 71 (I): H 8.598 8.598 8.208 0.390 RESID 72 (S): N 116.517 116.517 115.311 1.206 RESID 72 (S): HA 4.365 4.365 4.257 0.108 RESID 72 (S): C 176.845 176.845 176.125 0.720 RESID 72 (S): CA 61.365 61.365 61.095 0.270 RESID 72 (S): CB 62.780 62.780 63.131 -0.351 RESID 72 (S): H 8.023 8.023 7.932 0.091 RESID 73 (K): N 120.731 120.731 120.919 -0.188 RESID 73 (K): HA 4.291 4.291 4.052 0.239 RESID 73 (K): C 177.771 177.771 178.262 -0.491 RESID 73 (K): CA 57.476 57.476 58.657 -1.181 RESID 73 (K): CB 32.146 32.146 32.509 -0.363 RESID 73 (K): H 7.723 7.723 7.382 0.341 RESID 74 (L): N 117.572 117.572 116.397 1.175 RESID 74 (L): HA 4.227 4.227 4.089 0.138 RESID 74 (L): C 177.332 177.332 177.422 -0.090 RESID 74 (L): CA 55.199 55.199 54.975 0.224 RESID 74 (L): CB 41.486 41.486 41.964 -0.478 RESID 74 (L): H 7.609 7.609 7.474 0.135 RESID 75 (G): N 105.991 105.991 105.724 0.267 RESID 75 (G): C 174.771 174.771 174.675 0.096 RESID 75 (G): CA 45.842 45.842 45.443 0.399 RESID 75 (G): H 7.925 7.925 7.649 0.276 RESID 76 (Y): N 118.452 118.452 118.133 0.319 RESID 76 (Y): HA 4.778 4.778 4.421 0.357 RESID 76 (Y): C 175.234 175.234 176.044 -0.810 RESID 76 (Y): CA 55.504 55.504 56.954 -1.450 RESID 76 (Y): CB 37.962 37.962 39.026 -1.065 RESID 76 (Y): H 7.366 7.366 7.396 -0.030 RESID 77 (K): N 122.866 122.866 122.954 -0.088 RESID 77 (K): HA 4.548 4.548 4.372 0.176 RESID 77 (K): C 174.138 174.138 175.101 -0.963 RESID 77 (K): CA 55.070 55.070 55.892 -0.822 RESID 77 (K): CB 32.217 32.217 32.604 -0.387 RESID 77 (K): H 8.290 8.290 8.327 -0.037 RESID 78 (V): N 124.071 124.071 125.300 -1.229 RESID 78 (V): HA 5.166 5.166 4.910 0.256 RESID 78 (V): C 174.162 174.162 174.498 -0.336 RESID 78 (V): CA 60.229 60.229 60.788 -0.559 RESID 78 (V): CB 34.355 34.355 35.196 -0.841 RESID 78 (V): H 7.830 7.830 8.357 -0.527 RESID 79 (F): N 126.174 126.174 124.621 1.553 RESID 79 (F): HA 4.567 4.567 4.673 -0.106 RESID 79 (F): C 173.357 173.357 174.407 -1.050 RESID 79 (F): CA 55.953 55.953 56.256 -0.303 RESID 79 (F): CB 40.184 40.184 39.943 0.241 RESID 79 (F): H 8.374 8.374 8.066 0.308 RESID 80 (L): N 123.959 123.959 125.796 -1.837 RESID 80 (L): HA 5.546 5.546 5.473 0.073 RESID 80 (L): C 173.503 173.503 174.933 -1.430 RESID 80 (L): CA 53.998 53.998 52.907 1.091 RESID 80 (L): CB 45.667 45.667 45.409 0.258 RESID 80 (L): H 8.601 8.601 8.567 0.034 RESID 81 (L): N 126.694 126.694 127.682 -0.988 RESID 81 (L): HA 5.269 5.269 5.159 0.110 RESID 81 (L): C 173.649 173.649 174.497 -0.848 RESID 81 (L): CA 53.064 53.064 53.836 -0.772 RESID 81 (L): CB 45.777 45.777 45.627 0.150 RESID 81 (L): H 9.063 9.063 8.655 0.408 RESID 82 (L): N 124.888 124.888 127.546 -2.658 RESID 82 (L): HA 4.911 4.911 5.087 -0.176 RESID 82 (L): C 174.479 174.479 175.042 -0.563 RESID 82 (L): CA 53.135 53.135 53.620 -0.485 RESID 82 (L): CB 44.222 44.222 43.793 0.429 RESID 82 (L): H 8.864 8.864 8.805 0.059 RESID 83 (Q): N 122.153 122.153 125.238 -3.085 RESID 83 (Q): HA 5.260 5.260 5.141 0.119 RESID 83 (Q): C 174.333 174.333 174.827 -0.494 RESID 83 (Q): CA 54.586 54.586 54.726 -0.140 RESID 83 (Q): CB 29.870 29.870 30.833 -0.963 RESID 83 (Q): H 8.437 8.437 8.323 0.114 RESID 84 (D): N 124.451 124.451 127.002 -2.551 RESID 84 (D): HA 4.502 4.502 4.986 -0.484 RESID 84 (D): C 174.308 174.308 176.106 -1.798 RESID 84 (D): CA 54.015 54.015 53.580 0.435 RESID 84 (D): CB 43.771 43.771 45.229 -1.458 RESID 84 (D): H 8.205 8.205 8.521 -0.316 RESID 85 (Q): N 120.202 120.202 119.722 0.480 RESID 85 (Q): HA 4.334 4.334 4.262 0.072 RESID 85 (Q): C 175.431 175.431 175.662 -0.231 RESID 85 (Q): CA 56.595 56.595 57.042 -0.447 RESID 85 (Q): CB 29.334 29.334 29.232 0.102 RESID 85 (Q): H 8.617 8.617 8.732 -0.115 RESID 86 (D): N 120.508 120.508 122.269 -1.761 RESID 86 (D): HA 4.685 4.685 4.773 -0.088 RESID 86 (D): C 175.747 175.747 176.102 -0.355 RESID 86 (D): CA 53.512 53.512 54.183 -0.671 RESID 86 (D): CB 40.957 40.957 39.977 0.980 RESID 86 (D): H 8.691 8.691 8.439 0.252 RESID 87 (E): N 123.604 123.604 123.210 0.394 RESID 87 (E): HA 4.035 4.035 3.927 0.108 RESID 87 (E): C 177.771 177.771 177.653 0.118 RESID 87 (E): CA 58.522 58.522 59.627 -1.105 RESID 87 (E): CB 29.575 29.575 29.658 -0.083 RESID 87 (E): H 8.642 8.642 8.127 0.515 RESID 88 (N): N 118.838 118.838 117.701 1.137 RESID 88 (N): HA 4.561 4.561 4.430 0.131 RESID 88 (N): C 177.089 177.089 177.381 -0.292 RESID 88 (N): CA 55.642 55.642 56.416 -0.774 RESID 88 (N): CB 38.166 38.166 37.993 0.173 RESID 88 (N): H 8.527 8.527 8.724 -0.197 RESID 89 (E): N 120.947 120.947 120.359 0.588 RESID 89 (E): HA 4.147 4.147 4.076 0.071 RESID 89 (E): C 178.357 178.357 179.082 -0.725 RESID 89 (E): CA 58.251 58.251 58.983 -0.732 RESID 89 (E): CB 29.244 29.244 29.549 -0.305 RESID 89 (E): H 8.221 8.221 7.794 0.427 RESID 90 (L): N 119.582 119.582 121.435 -1.853 RESID 90 (L): HA 4.205 4.205 4.163 0.042 RESID 90 (L): C 177.917 177.917 178.649 -0.732 RESID 90 (L): CA 56.944 56.944 57.897 -0.953 RESID 90 (L): CB 42.456 42.456 41.876 0.580 RESID 90 (L): H 8.047 8.047 8.376 -0.329 RESID 91 (E): N 119.029 119.029 118.974 0.055 RESID 91 (E): HA 4.073 4.073 4.013 0.060 RESID 91 (E): C 178.284 178.284 178.750 -0.466 RESID 91 (E): CA 59.129 59.129 59.405 -0.276 RESID 91 (E): CB 28.970 28.970 29.073 -0.103 RESID 91 (E): H 7.940 7.940 7.986 -0.046 RESID 92 (E): N 118.667 118.667 119.424 -0.757 RESID 92 (E): HA 4.032 4.032 4.060 -0.028 RESID 92 (E): C 178.103 178.103 179.264 -1.161 RESID 92 (E): CA 59.252 59.252 59.181 0.071 RESID 92 (E): CB 28.932 28.932 29.313 -0.381 RESID 92 (E): H 8.088 8.088 7.648 0.440 RESID 93 (F): N 120.118 120.118 120.077 0.041 RESID 93 (F): HA 4.340 4.340 4.254 0.086 RESID 93 (F): C 176.894 176.894 177.508 -0.614 RESID 93 (F): CA 60.445 60.445 60.222 0.223 RESID 93 (F): CB 38.987 38.987 39.331 -0.344 RESID 93 (F): H 8.103 8.103 8.192 -0.089 RESID 94 (K): N 118.941 118.941 120.495 -1.554 RESID 94 (K): HA 3.617 3.617 3.851 -0.234 RESID 94 (K): C 177.600 177.600 178.681 -1.081 RESID 94 (K): CA 60.076 60.076 59.505 0.571 RESID 94 (K): CB 32.465 32.465 32.546 -0.081 RESID 94 (K): H 8.606 8.606 8.054 0.552 RESID 95 (R): N 117.194 117.194 117.209 -0.015 RESID 95 (R): HA 4.150 4.150 4.149 0.001 RESID 95 (R): C 179.404 179.404 179.132 0.272 RESID 95 (R): CA 59.103 59.103 58.869 0.234 RESID 95 (R): CB 29.819 29.819 29.709 0.110 RESID 95 (R): H 8.159 8.159 7.917 0.242 RESID 96 (K): N 119.582 119.582 119.620 -0.038 RESID 96 (K): HA 4.065 4.065 4.066 -0.001 RESID 96 (K): C 179.034 179.034 178.701 0.333 RESID 96 (K): CA 58.934 58.934 59.170 -0.236 RESID 96 (K): CB 32.069 32.069 32.197 -0.128 RESID 96 (K): H 7.786 7.786 7.642 0.144 RESID 97 (I): N 118.550 118.550 117.552 0.998 RESID 97 (I): HA 3.938 3.938 3.880 0.058 RESID 97 (I): C 178.284 178.284 177.246 1.038 RESID 97 (I): CA 62.569 62.569 63.479 -0.910 RESID 97 (I): CB 37.206 37.206 37.975 -0.769 RESID 97 (I): H 7.831 7.831 7.296 0.535 RESID 98 (E): N 121.984 121.984 120.453 1.531 RESID 98 (E): HA 4.336 4.336 4.284 0.052 RESID 98 (E): C 180.040 180.040 179.075 0.965 RESID 98 (E): CA 58.950 58.950 58.706 0.244 RESID 98 (E): CB 29.435 29.435 29.681 -0.246 RESID 98 (E): H 8.670 8.670 8.025 0.645 RESID 99 (S): N 115.499 115.499 115.072 0.427 RESID 99 (S): HA 4.343 4.343 4.272 0.071 RESID 99 (S): C 174.820 174.820 175.718 -0.898 RESID 99 (S): CA 60.410 60.410 60.261 0.149 RESID 99 (S): CB 62.680 62.680 62.866 -0.186 RESID 99 (S): H 8.099 8.099 7.734 0.365 RESID 100 (Q): N 119.301 119.301 118.121 1.180 RESID 100 (Q): HA 4.310 4.310 4.225 0.085 RESID 100 (Q): C 175.857 175.857 175.693 0.164 RESID 100 (Q): CA 55.926 55.926 55.562 0.364 RESID 100 (Q): CB 29.212 29.212 28.578 0.634 RESID 100 (Q): H 7.623 7.623 7.316 0.307 RESID 101 (G): N 105.765 105.765 107.124 -1.359 RESID 101 (G): C 173.748 173.748 172.840 0.908 RESID 101 (G): CA 45.203 45.203 44.860 0.343 RESID 101 (G): H 7.945 7.945 7.492 0.453 RESID 102 (Y): N 117.993 117.993 117.240 0.753 RESID 102 (Y): HA 4.672 4.672 4.702 -0.030 RESID 102 (Y): C 174.747 174.747 174.778 -0.031 RESID 102 (Y): CA 56.254 56.254 55.752 0.502 RESID 102 (Y): CB 39.048 39.048 41.123 -2.075 RESID 102 (Y): H 6.890 6.890 7.288 -0.398 RESID 103 (E): N 122.864 122.864 124.008 -1.144 RESID 103 (E): HA 4.507 4.507 4.395 0.112 RESID 103 (E): C 174.162 174.162 175.163 -1.001 RESID 103 (E): CA 56.384 56.384 55.563 0.820 RESID 103 (E): CB 30.371 30.371 28.901 1.470 RESID 103 (E): H 8.318 8.318 8.475 -0.157 RESID 104 (V): N 124.342 124.342 126.655 -2.313 RESID 104 (V): HA 5.228 5.228 4.762 0.466 RESID 104 (V): C 174.235 174.235 175.934 -1.699 RESID 104 (V): CA 59.280 59.280 61.525 -2.245 RESID 104 (V): CB 34.167 34.167 33.078 1.089 RESID 104 (V): H 8.651 8.651 7.857 0.794 RESID 105 (R): N 124.856 124.856 127.265 -2.409 RESID 105 (R): HA 4.915 4.915 4.802 0.113 RESID 105 (R): C 173.917 173.917 175.152 -1.235 RESID 105 (R): CA 52.465 52.465 53.755 -1.290 RESID 105 (R): CB 32.955 32.955 34.529 -1.574 RESID 105 (R): H 8.705 8.705 9.035 -0.330 RESID 106 (K): N 121.499 121.499 123.506 -2.007 RESID 106 (K): HA 5.578 5.578 4.895 0.683 RESID 106 (K): C 174.820 174.820 175.778 -0.958 RESID 106 (K): CA 53.868 53.868 56.116 -2.248 RESID 106 (K): CB 35.299 35.299 33.764 1.535 RESID 106 (K): H 8.807 8.807 8.538 0.269 RESID 107 (V): N 118.792 118.792 124.291 -5.499 RESID 107 (V): HA 4.615 4.615 4.474 0.141 RESID 107 (V): C 173.332 173.332 174.277 -0.945 RESID 107 (V): CA 60.222 60.222 60.526 -0.304 RESID 107 (V): CB 35.234 35.234 35.964 -0.730 RESID 107 (V): H 8.555 8.555 8.241 0.314 RESID 108 (T): N 114.072 114.072 120.902 -6.830 RESID 108 (T): HA 4.781 4.781 4.867 -0.086 RESID 108 (T): C 174.625 174.625 175.152 -0.527 RESID 108 (T): CA 62.221 62.221 62.078 0.143 RESID 108 (T): CB 69.975 69.975 69.979 -0.004 RESID 108 (T): H 8.604 8.604 8.459 0.145 RESID 109 (D): N 122.574 122.574 123.829 -1.255 RESID 109 (D): HA 4.738 4.738 4.705 0.033 RESID 109 (D): C 175.796 175.796 176.422 -0.626 RESID 109 (D): CA 53.849 53.849 55.186 -1.337 RESID 109 (D): CB 43.688 43.688 42.513 1.175 RESID 109 (D): H 8.036 8.036 7.730 0.306 RESID 110 (D): N 122.852 122.852 123.173 -0.321 RESID 110 (D): HA 4.095 4.095 4.291 -0.196 RESID 110 (D): C 177.527 177.527 177.991 -0.464 RESID 110 (D): CA 57.388 57.388 57.675 -0.287 RESID 110 (D): CB 40.301 40.301 40.836 -0.535 RESID 110 (D): H 8.696 8.696 8.690 0.006 RESID 111 (E): N 119.144 119.144 119.191 -0.047 RESID 111 (E): HA 3.988 3.988 4.026 -0.038 RESID 111 (E): C 179.942 179.942 178.617 1.325 RESID 111 (E): CA 59.357 59.357 59.093 0.264 RESID 111 (E): CB 28.496 28.496 28.986 -0.490 RESID 111 (E): H 8.213 8.213 8.698 -0.485 RESID 112 (E): N 121.400 121.400 119.741 1.659 RESID 112 (E): HA 3.997 3.997 4.115 -0.118 RESID 112 (E): C 178.430 178.430 178.097 0.333 RESID 112 (E): CA 58.749 58.749 58.215 0.534 RESID 112 (E): CB 29.194 29.194 29.320 -0.126 RESID 112 (E): H 8.234 8.234 8.353 -0.119 RESID 113 (A): N 120.316 120.316 122.851 -2.535 RESID 113 (A): HA 3.800 3.800 4.021 -0.221 RESID 113 (A): C 178.430 178.430 179.715 -1.285 RESID 113 (A): CA 55.382 55.382 55.139 0.243 RESID 113 (A): CB 18.602 18.602 18.103 0.499 RESID 113 (A): H 8.118 8.118 7.689 0.429 RESID 114 (L): N 116.901 116.901 117.787 -0.886 RESID 114 (L): HA 3.713 3.713 3.833 -0.120 RESID 114 (L): C 178.431 178.431 179.003 -0.572 RESID 114 (L): CA 57.675 57.675 57.654 0.021 RESID 114 (L): CB 40.936 40.936 41.556 -0.619 RESID 114 (L): H 7.743 7.743 7.588 0.155 RESID 115 (K): N 119.066 119.066 118.089 0.977 RESID 115 (K): HA 3.800 3.800 4.039 -0.239 RESID 115 (K): C 179.404 179.404 178.769 0.635 RESID 115 (K): CA 59.883 59.883 59.109 0.774 RESID 115 (K): CB 32.178 32.178 31.942 0.236 RESID 115 (K): H 7.617 7.617 7.329 0.288 RESID 116 (I): N 120.613 120.613 120.289 0.324 RESID 116 (I): HA 3.460 3.460 3.648 -0.188 RESID 116 (I): C 177.016 177.016 177.726 -0.710 RESID 116 (I): CA 64.122 64.122 62.943 1.179 RESID 116 (I): CB 36.323 36.323 36.430 -0.107 RESID 116 (I): H 8.004 8.004 7.783 0.221 RESID 117 (V): N 120.234 120.234 120.320 -0.086 RESID 117 (V): HA 3.260 3.260 3.532 -0.272 RESID 117 (V): C 177.746 177.746 177.634 0.112 RESID 117 (V): CA 67.505 67.505 67.167 0.338 RESID 117 (V): CB 30.753 30.753 30.963 -0.210 RESID 117 (V): H 8.121 8.121 7.749 0.372 RESID 118 (R): N 118.415 118.415 118.808 -0.393 RESID 118 (R): HA 3.893 3.893 3.965 -0.072 RESID 118 (R): C 178.966 178.966 178.803 0.163 RESID 118 (R): CA 60.169 60.169 58.411 1.758 RESID 118 (R): CB 29.702 29.702 29.115 0.587 RESID 118 (R): H 8.026 8.026 7.395 0.631 RESID 119 (E): N 122.419 122.419 119.568 2.851 RESID 119 (E): HA 4.027 4.027 4.089 -0.062 RESID 119 (E): C 179.429 179.429 179.007 0.422 RESID 119 (E): CA 59.530 59.530 58.739 0.791 RESID 119 (E): CB 28.961 28.961 29.023 -0.062 RESID 119 (E): H 7.918 7.918 7.505 0.413 RESID 120 (F): N 119.597 119.597 119.734 -0.137 RESID 120 (F): HA 4.022 4.022 3.801 0.221 RESID 120 (F): C 177.698 177.698 177.996 -0.298 RESID 120 (F): CA 56.868 56.868 59.773 -2.905 RESID 120 (F): CB 36.753 36.753 37.986 -1.233 RESID 120 (F): H 8.826 8.826 7.967 0.859 RESID 121 (M): N 116.596 116.596 117.664 -1.068 RESID 121 (M): HA 3.931 3.931 3.979 -0.048 RESID 121 (M): C 179.577 179.577 178.831 0.746 RESID 121 (M): CA 59.785 59.785 58.795 0.990 RESID 121 (M): CB 33.643 33.643 32.273 1.371 RESID 121 (M): H 8.317 8.317 8.182 0.135 RESID 122 (Q): N 120.565 120.565 120.406 0.159 RESID 122 (Q): HA 4.135 4.135 4.041 0.094 RESID 122 (Q): C 178.893 178.893 178.057 0.836 RESID 122 (Q): CA 58.745 58.745 59.356 -0.611 RESID 122 (Q): CB 28.020 28.020 28.619 -0.599 RESID 122 (Q): H 8.054 8.054 7.963 0.091 RESID 123 (K): N 121.605 121.605 119.560 2.045 RESID 123 (K): HA 4.025 4.025 4.014 0.011 RESID 123 (K): C 179.307 179.307 179.014 0.293 RESID 123 (K): CA 59.243 59.243 59.167 0.076 RESID 123 (K): CB 32.306 32.306 32.232 0.074 RESID 123 (K): H 8.400 8.400 7.917 0.483 RESID 124 (A): N 121.873 121.873 120.979 0.894 RESID 124 (A): HA 4.144 4.144 4.185 -0.041 RESID 124 (A): C 179.112 179.112 179.312 -0.200 RESID 124 (A): CA 54.652 54.652 55.019 -0.367 RESID 124 (A): CB 18.934 18.934 18.316 0.618 RESID 124 (A): H 8.601 8.601 8.037 0.564 RESID 125 (G): N 104.755 104.755 104.992 -0.237 RESID 125 (G): C 175.553 175.553 176.624 -1.071 RESID 125 (G): CA 46.291 46.291 46.973 -0.682 RESID 125 (G): H 7.949 7.949 8.134 -0.185 RESID 126 (S): N 116.080 116.080 117.592 -1.512 RESID 126 (S): HA 4.447 4.447 4.827 -0.380 RESID 126 (S): C 175.504 175.504 175.810 -0.306 RESID 126 (S): CA 59.965 59.965 61.077 -1.112 RESID 126 (S): CB 63.460 63.460 63.276 0.184 RESID 126 (S): H 7.861 7.861 7.710 0.151 RESID 127 (L): N 122.372 122.372 122.115 0.257 RESID 127 (L): HA 4.282 4.282 4.126 0.156 RESID 127 (L): C 177.990 177.990 178.417 -0.427 RESID 127 (L): CA 56.217 56.217 57.633 -1.416 RESID 127 (L): CB 42.073 42.073 42.106 -0.033 RESID 127 (L): H 7.882 7.882 7.819 0.062 RESID 128 (E): N 119.775 119.775 115.555 4.220 RESID 128 (E): HA 3.908 3.908 4.085 -0.177 RESID 128 (E): CA 57.611 57.611 57.829 -0.218 RESID 128 (E): CB 29.830 29.830 30.137 -0.307 RESID 128 (E): H 8.084 8.084 7.767 0.317 RESID 131 (H): N 125.272 125.272 117.847 7.425 RESID 131 (H): H 8.059 8.059 7.226 0.833 N HA C CA CB H RESID 4 (L): -0.052 0.400 -1.380 0.157 1.556 0.526 RESID 5 (I): -1.222 0.364 -1.721 1.342 2.841 0.543 RESID 6 (L): -0.788 0.085 -0.637 -0.146 0.621 1.103 RESID 7 (I): -3.972 0.398 -0.022 -2.247 -1.636 0.001 RESID 8 (N): -0.190 0.591 2.769 -0.831 0.880 -0.058 RESID 9 (T): -0.413 -0.060 -4.502 0.169 -3.495 -0.439 RESID 10 (N): -1.429 0.152 -0.483 -2.305 0.327 -0.550 RESID 11 (N): 0.935 -0.137 -0.284 -0.046 -0.326 0.598 RESID 12 (D): 2.599 -0.047 0.548 0.172 0.199 -0.216 RESID 13 (E): -1.369 0.010 0.510 -0.271 -0.554 -0.190 RESID 14 (L): 2.619 -0.111 -0.801 0.291 -0.804 0.085 RESID 15 (I): -0.108 -0.293 -0.745 0.853 -0.129 0.589 RESID 16 (K): -1.206 -0.188 0.602 0.791 0.085 -0.196 RESID 17 (K): -1.196 -0.079 0.315 0.279 0.630 -0.054 RESID 18 (I): 0.506 -0.251 -0.532 -0.190 -0.241 0.552 RESID 19 (K): -1.009 -0.239 -1.523 1.013 0.227 0.745 RESID 20 (K): -3.241 -0.033 -0.677 -0.055 0.063 -0.337 RESID 21 (E): -0.558 -0.058 -0.289 -0.435 -0.081 -0.332 RESID 22 (V): -5.021 -0.038 ----- -1.781 -1.513 -0.079 RESID 24 (N): ----- 0.172 ----- 3.186 -0.249 ----- RESID 25 (Q): ----- 0.142 -0.959 ----- 0.720 ----- RESID 26 (G): -1.098 ----- 0.415 0.615 ----- 0.315 RESID 27 (Y): -0.621 -0.403 -0.709 0.512 -0.340 -0.444 RESID 28 (Q): -3.449 -0.056 -0.017 -0.549 1.033 0.117 RESID 29 (V): -0.563 0.006 -0.656 0.622 -0.199 0.263 RESID 30 (R): 2.384 0.137 -1.444 0.592 0.893 0.271 RESID 31 (D): -3.734 0.047 -0.685 -1.265 1.217 -0.272 RESID 32 (V): -4.671 -0.102 -0.299 0.163 0.817 -0.367 RESID 33 (N): 0.229 0.166 0.378 0.865 1.019 0.646 RESID 34 (D): -4.190 -0.006 -1.076 0.138 -0.654 -0.087 RESID 35 (S): -4.819 -0.150 -0.006 -0.027 -0.585 -0.046 RESID 36 (D): 3.123 0.076 0.453 0.256 -0.262 0.407 RESID 37 (E): 2.452 -0.036 -0.216 0.368 0.283 1.009 RESID 38 (L): -2.300 -0.091 -1.238 0.780 -0.963 0.436 RESID 39 (K): 0.197 -0.148 0.350 -0.004 -0.289 -0.151 RESID 40 (K): 0.544 -0.042 0.412 -0.119 0.205 -0.158 RESID 41 (E): -1.445 0.131 0.735 -0.804 -0.898 0.582 RESID 42 (M): 0.129 0.078 0.441 0.158 -0.197 1.032 RESID 43 (K): 0.615 0.038 -0.594 -0.196 0.302 -0.337 RESID 44 (K): -1.144 -0.056 0.270 -0.072 -0.086 -0.233 RESID 45 (L): -1.990 -0.078 -1.492 -0.425 -0.202 -0.127 RESID 46 (A): -3.425 -0.080 -0.726 -0.609 0.097 -0.212 RESID 47 (E): -0.827 0.076 -0.110 -0.525 0.504 -0.254 RESID 48 (E): 6.344 0.218 -2.412 -1.969 2.534 -0.321 RESID 49 (K): 6.165 0.148 -0.050 -1.345 -0.476 0.993 RESID 50 (N): -1.530 -0.230 1.717 1.976 1.160 0.819 RESID 51 (F): -3.225 0.399 ----- -0.785 -0.815 -0.131 RESID 52 (E): ----- 0.240 -2.415 -0.286 3.255 ----- RESID 53 (K): -4.086 0.565 -0.976 0.179 0.873 -0.474 RESID 54 (I): -0.117 0.103 -2.527 0.887 3.760 0.604 RESID 55 (L): 0.454 0.809 -0.907 -0.704 1.264 0.857 RESID 56 (I): -1.137 0.451 -0.993 0.133 2.019 0.533 RESID 57 (I): -2.242 0.103 -0.309 -1.336 -0.020 0.115 RESID 58 (S): -4.153 -0.279 -0.675 0.591 1.708 0.730 RESID 59 (N): -3.510 0.103 -0.631 -2.790 -0.007 0.287 RESID 60 (D): 0.516 0.104 -0.404 -0.005 0.002 0.180 RESID 61 (K): 0.891 -0.445 -0.638 0.124 -0.917 0.226 RESID 62 (Q): -1.605 -0.095 0.963 -0.305 -0.540 0.672 RESID 63 (L): 0.041 0.077 -0.525 -0.884 -0.755 -0.500 RESID 64 (L): -2.818 -0.012 -5.755 -0.659 -0.478 -0.207 RESID 65 (K): -0.986 -0.101 -0.492 0.112 0.016 0.312 RESID 66 (E): 1.337 -0.050 -0.242 0.421 0.183 -0.283 RESID 67 (M): -2.163 -0.171 -0.595 1.516 1.037 0.464 RESID 68 (L): 0.581 -0.092 -0.471 0.501 -0.257 0.553 RESID 69 (E): -1.291 -0.059 -0.219 -0.075 -0.603 -0.724 RESID 70 (L): -1.187 0.118 0.658 -0.109 -0.076 -0.173 RESID 71 (I): -2.063 0.073 0.237 -0.938 0.194 0.390 RESID 72 (S): 1.206 0.108 0.720 0.270 -0.351 0.091 RESID 73 (K): -0.188 0.239 -0.491 -1.181 -0.363 0.341 RESID 74 (L): 1.175 0.138 -0.090 0.224 -0.478 0.135 RESID 75 (G): 0.267 ----- 0.096 0.399 ----- 0.276 RESID 76 (Y): 0.319 0.357 -0.810 -1.450 -1.065 -0.030 RESID 77 (K): -0.088 0.176 -0.963 -0.822 -0.387 -0.037 RESID 78 (V): -1.229 0.256 -0.336 -0.559 -0.841 -0.527 RESID 79 (F): 1.553 -0.106 -1.050 -0.303 0.241 0.308 RESID 80 (L): -1.837 0.073 -1.430 1.091 0.258 0.034 RESID 81 (L): -0.988 0.110 -0.848 -0.772 0.150 0.408 RESID 82 (L): -2.658 -0.176 -0.563 -0.485 0.429 0.059 RESID 83 (Q): -3.085 0.119 -0.494 -0.140 -0.963 0.114 RESID 84 (D): -2.551 -0.484 -1.798 0.435 -1.458 -0.316 RESID 85 (Q): 0.480 0.072 -0.231 -0.447 0.102 -0.115 RESID 86 (D): -1.761 -0.088 -0.355 -0.671 0.980 0.252 RESID 87 (E): 0.394 0.108 0.118 -1.105 -0.083 0.515 RESID 88 (N): 1.137 0.131 -0.292 -0.774 0.173 -0.197 RESID 89 (E): 0.588 0.071 -0.725 -0.732 -0.305 0.427 RESID 90 (L): -1.853 0.042 -0.732 -0.953 0.580 -0.329 RESID 91 (E): 0.055 0.060 -0.466 -0.276 -0.103 -0.046 RESID 92 (E): -0.757 -0.028 -1.161 0.071 -0.381 0.440 RESID 93 (F): 0.041 0.086 -0.614 0.223 -0.344 -0.089 RESID 94 (K): -1.554 -0.234 -1.081 0.571 -0.081 0.552 RESID 95 (R): -0.015 0.001 0.272 0.234 0.110 0.242 RESID 96 (K): -0.038 -0.001 0.333 -0.236 -0.128 0.144 RESID 97 (I): 0.998 0.058 1.038 -0.910 -0.769 0.535 RESID 98 (E): 1.531 0.052 0.965 0.244 -0.246 0.645 RESID 99 (S): 0.427 0.071 -0.898 0.149 -0.186 0.365 RESID 100 (Q): 1.180 0.085 0.164 0.364 0.634 0.307 RESID 101 (G): -1.359 ----- 0.908 0.343 ----- 0.453 RESID 102 (Y): 0.753 -0.030 -0.031 0.502 -2.075 -0.398 RESID 103 (E): -1.144 0.112 -1.001 0.820 1.470 -0.157 RESID 104 (V): -2.313 0.466 -1.699 -2.245 1.089 0.794 RESID 105 (R): -2.409 0.113 -1.235 -1.290 -1.574 -0.330 RESID 106 (K): -2.007 0.683 -0.958 -2.248 1.535 0.269 RESID 107 (V): -5.499 0.141 -0.945 -0.304 -0.730 0.314 RESID 108 (T): -6.830 -0.086 -0.527 0.143 -0.004 0.145 RESID 109 (D): -1.255 0.033 -0.626 -1.337 1.175 0.306 RESID 110 (D): -0.321 -0.196 -0.464 -0.287 -0.535 0.006 RESID 111 (E): -0.047 -0.038 1.325 0.264 -0.490 -0.485 RESID 112 (E): 1.659 -0.118 0.333 0.534 -0.126 -0.119 RESID 113 (A): -2.535 -0.221 -1.285 0.243 0.499 0.429 RESID 114 (L): -0.886 -0.120 -0.572 0.021 -0.619 0.155 RESID 115 (K): 0.977 -0.239 0.635 0.774 0.236 0.288 RESID 116 (I): 0.324 -0.188 -0.710 1.179 -0.107 0.221 RESID 117 (V): -0.086 -0.272 0.112 0.338 -0.210 0.372 RESID 118 (R): -0.393 -0.072 0.163 1.758 0.587 0.631 RESID 119 (E): 2.851 -0.062 0.422 0.791 -0.062 0.413 RESID 120 (F): -0.137 0.221 -0.298 -2.905 -1.233 0.859 RESID 121 (M): -1.068 -0.048 0.746 0.990 1.371 0.135 RESID 122 (Q): 0.159 0.094 0.836 -0.611 -0.599 0.091 RESID 123 (K): 2.045 0.011 0.293 0.076 0.074 0.483 RESID 124 (A): 0.894 -0.041 -0.200 -0.367 0.618 0.564 RESID 125 (G): -0.237 ----- -1.071 -0.682 ----- -0.185 RESID 126 (S): -1.512 -0.380 -0.306 -1.112 0.184 0.151 RESID 127 (L): 0.257 0.156 -0.427 -1.416 -0.033 0.062 RESID 128 (E): 4.220 -0.177 ----- -0.218 -0.307 0.317 RESID 131 (H): 7.425 ----- ----- ----- ----- 0.833 DATA CS_STAT_INFO N RMS: 2.280 ppm Count: 122 Average Difference: 0.584 +/- 2.213 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 129 Average Difference: -0.048 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 1.113 ppm Count: 121 Average Difference: 0.442 +/- 1.025 ppm DATA CS_STAT_INFO CA RMS: 0.941 ppm Count: 124 Average Difference: 0.159 +/- 0.931 ppm DATA CS_STAT_INFO CB RMS: 0.987 ppm Count: 121 Average Difference: -0.090 +/- 0.987 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 123 Average Difference: -0.169 +/- 0.396 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (I): HA 4.826 4.826 4.834 -0.008 RESID 3 (I): C 173.405 173.405 175.038 -1.633 RESID 3 (I): CA 59.556 59.556 59.995 -0.439 RESID 3 (I): CB 40.508 40.508 39.633 0.875 RESID 3 (I): H 8.444 8.444 8.157 0.287 RESID 4 (L): N 127.785 127.785 128.911 -1.126 RESID 4 (L): HA 5.459 5.459 5.266 0.193 RESID 4 (L): C 174.832 174.832 176.449 -1.617 RESID 4 (L): CA 53.341 53.341 53.351 -0.010 RESID 4 (L): CB 45.313 45.313 43.097 2.216 RESID 4 (L): H 9.081 9.081 8.565 0.516 RESID 5 (I): N 123.010 123.010 124.897 -1.887 RESID 5 (I): HA 4.833 4.833 4.570 0.263 RESID 5 (I): C 173.357 173.357 175.039 -1.682 RESID 5 (I): CA 60.544 60.544 59.065 1.479 RESID 5 (I): CB 39.532 39.532 36.329 3.203 RESID 5 (I): H 8.765 8.765 8.641 0.124 RESID 6 (L): N 129.320 129.320 130.536 -1.216 RESID 6 (L): HA 5.346 5.346 4.669 0.677 RESID 6 (L): C 174.795 174.795 174.632 0.163 RESID 6 (L): CA 53.000 53.000 53.481 -0.481 RESID 6 (L): CB 44.528 44.528 42.280 2.248 RESID 6 (L): H 9.235 9.235 8.542 0.693 RESID 7 (I): N 120.746 120.746 127.101 -6.355 RESID 7 (I): HA 5.181 5.181 4.709 0.472 RESID 7 (I): C 173.819 173.819 174.105 -0.286 RESID 7 (I): CA 58.215 58.215 60.133 -1.918 RESID 7 (I): CB 40.154 40.154 40.429 -0.275 RESID 7 (I): H 8.931 8.931 9.085 -0.154 RESID 8 (N): N 125.539 125.539 126.559 -1.020 RESID 8 (N): HA 5.902 5.902 5.932 -0.030 RESID 8 (N): C 176.478 176.478 173.960 2.518 RESID 8 (N): CA 51.104 51.104 52.093 -0.989 RESID 8 (N): CB 42.582 42.582 41.806 0.776 RESID 8 (N): H 8.634 8.634 8.908 -0.274 RESID 9 (T): N 118.493 118.493 119.277 -0.784 RESID 9 (T): HA 4.739 4.739 5.108 -0.369 RESID 9 (T): C 170.114 170.114 174.559 -4.445 RESID 9 (T): CA 60.689 60.689 59.062 1.627 RESID 9 (T): CB 67.766 67.766 71.411 -3.645 RESID 9 (T): H 8.044 8.044 7.822 0.222 RESID 10 (N): N 123.266 123.266 123.675 -0.409 RESID 10 (N): HA 4.967 4.967 4.759 0.208 RESID 10 (N): C 174.601 174.601 175.293 -0.692 RESID 10 (N): CA 51.844 51.844 54.659 -2.815 RESID 10 (N): CB 39.316 39.316 39.279 0.037 RESID 10 (N): H 8.440 8.440 8.692 -0.252 RESID 11 (N): N 120.920 120.920 118.415 2.505 RESID 11 (N): HA 4.693 4.693 4.928 -0.235 RESID 11 (N): C 174.333 174.333 175.097 -0.764 RESID 11 (N): CA 52.436 52.436 52.683 -0.247 RESID 11 (N): CB 38.349 38.349 39.551 -1.202 RESID 11 (N): H 8.366 8.366 7.652 0.714 RESID 12 (D): N 126.315 126.315 124.324 1.991 RESID 12 (D): HA 4.273 4.273 4.308 -0.035 RESID 12 (D): C 178.089 178.089 177.560 0.529 RESID 12 (D): CA 57.608 57.608 56.951 0.657 RESID 12 (D): CB 41.161 41.161 40.964 0.197 RESID 12 (D): H 8.586 8.586 8.944 -0.358 RESID 13 (E): N 119.325 119.325 119.430 -0.105 RESID 13 (E): HA 4.026 4.026 4.016 0.010 RESID 13 (E): C 178.893 178.893 178.873 0.020 RESID 13 (E): CA 59.006 59.006 59.086 -0.080 RESID 13 (E): CB 28.709 28.709 29.384 -0.675 RESID 13 (E): H 8.289 8.289 8.629 -0.340 RESID 14 (L): N 121.683 121.683 118.427 3.256 RESID 14 (L): HA 3.985 3.985 4.132 -0.147 RESID 14 (L): C 178.309 178.309 179.118 -0.809 RESID 14 (L): CA 57.261 57.261 57.264 -0.003 RESID 14 (L): CB 40.105 40.105 40.918 -0.813 RESID 14 (L): H 7.577 7.577 7.503 0.074 RESID 15 (I): N 119.483 119.483 119.684 -0.201 RESID 15 (I): HA 3.219 3.219 3.572 -0.353 RESID 15 (I): C 177.138 177.138 177.931 -0.793 RESID 15 (I): CA 66.590 66.590 65.350 1.239 RESID 15 (I): CB 37.424 37.424 37.550 -0.126 RESID 15 (I): H 8.238 8.238 7.336 0.902 RESID 16 (K): N 117.596 117.596 118.488 -0.892 RESID 16 (K): HA 3.843 3.843 4.040 -0.197 RESID 16 (K): C 179.577 179.577 179.149 0.428 RESID 16 (K): CA 60.169 60.169 59.327 0.842 RESID 16 (K): CB 32.164 32.164 32.078 0.086 RESID 16 (K): H 7.604 7.604 7.509 0.095 RESID 17 (K): N 118.832 118.832 119.577 -0.745 RESID 17 (K): HA 3.992 3.992 4.144 -0.152 RESID 17 (K): C 179.380 179.380 178.963 0.417 RESID 17 (K): CA 59.840 59.840 59.248 0.592 RESID 17 (K): CB 33.065 33.065 32.579 0.486 RESID 17 (K): H 7.583 7.583 7.859 -0.276 RESID 18 (I): N 120.961 120.961 120.704 0.257 RESID 18 (I): HA 3.372 3.372 3.630 -0.258 RESID 18 (I): C 176.967 176.967 177.618 -0.651 RESID 18 (I): CA 65.474 65.474 65.258 0.216 RESID 18 (I): CB 37.556 37.556 37.706 -0.150 RESID 18 (I): H 8.785 8.785 8.090 0.695 RESID 19 (K): N 118.324 118.324 119.444 -1.120 RESID 19 (K): HA 3.680 3.680 3.917 -0.237 RESID 19 (K): C 177.746 177.746 179.102 -1.356 RESID 19 (K): CA 60.853 60.853 59.786 1.067 RESID 19 (K): CB 32.326 32.326 32.128 0.198 RESID 19 (K): H 8.532 8.532 7.730 0.802 RESID 20 (K): N 116.284 116.284 119.162 -2.878 RESID 20 (K): HA 4.087 4.087 4.063 0.024 RESID 20 (K): C 178.406 178.406 179.204 -0.798 RESID 20 (K): CA 58.539 58.539 58.743 -0.204 RESID 20 (K): CB 31.981 31.981 31.866 0.115 RESID 20 (K): H 7.303 7.303 7.423 -0.120 RESID 21 (E): N 118.488 118.488 118.068 0.420 RESID 21 (E): HA 3.963 3.963 4.034 -0.071 RESID 21 (E): C 179.088 179.088 179.169 -0.081 RESID 21 (E): CA 58.894 58.894 59.019 -0.125 RESID 21 (E): CB 29.434 29.434 29.527 -0.093 RESID 21 (E): H 7.665 7.665 7.841 -0.176 RESID 22 (V): N 109.032 109.032 113.439 -4.407 RESID 22 (V): HA 4.132 4.132 4.221 -0.089 RESID 22 (V): CA 62.799 62.799 63.199 -0.400 RESID 22 (V): CB 29.829 29.829 31.802 -1.973 RESID 22 (V): H 8.037 8.037 7.897 0.140 RESID 24 (N): HA 4.717 4.717 4.552 0.165 RESID 24 (N): CA 58.808 58.808 55.588 3.220 RESID 24 (N): CB 38.171 38.171 38.343 -0.172 RESID 25 (Q): HA 4.646 4.646 4.544 0.102 RESID 25 (Q): C 175.692 175.692 176.822 -1.130 RESID 25 (Q): CB 29.018 29.018 28.884 0.134 RESID 26 (G): N 106.368 106.368 107.729 -1.361 RESID 26 (G): C 174.382 174.382 174.807 -0.425 RESID 26 (G): CA 45.957 45.957 45.746 0.211 RESID 26 (G): H 8.020 8.020 7.601 0.419 RESID 27 (Y): N 119.082 119.082 120.234 -1.152 RESID 27 (Y): HA 4.433 4.433 4.677 -0.244 RESID 27 (Y): C 174.528 174.528 175.982 -1.454 RESID 27 (Y): CA 58.054 58.054 56.996 1.058 RESID 27 (Y): CB 39.005 39.005 38.108 0.897 RESID 27 (Y): H 7.845 7.845 8.169 -0.324 RESID 28 (Q): N 120.362 120.362 124.496 -4.134 RESID 28 (Q): HA 4.499 4.499 4.318 0.181 RESID 28 (Q): C 174.625 174.625 175.611 -0.986 RESID 28 (Q): CA 54.380 54.380 55.486 -1.106 RESID 28 (Q): CB 30.455 30.455 28.296 2.159 RESID 28 (Q): H 8.338 8.338 8.419 -0.081 RESID 29 (V): N 123.482 123.482 125.683 -2.201 RESID 29 (V): HA 5.043 5.043 4.632 0.411 RESID 29 (V): C 175.820 175.820 176.166 -0.346 RESID 29 (V): CA 61.488 61.488 62.320 -0.832 RESID 29 (V): CB 32.473 32.473 32.352 0.121 RESID 29 (V): H 8.776 8.776 8.245 0.531 RESID 30 (R): N 127.787 127.787 127.719 0.068 RESID 30 (R): HA 4.740 4.740 4.734 0.006 RESID 30 (R): C 173.332 173.332 174.780 -1.448 RESID 30 (R): CA 53.788 53.788 52.646 1.142 RESID 30 (R): CB 32.391 32.391 30.247 2.144 RESID 30 (R): H 9.135 9.135 8.878 0.257 RESID 31 (D): N 121.895 121.895 125.436 -3.541 RESID 31 (D): HA 5.210 5.210 4.737 0.473 RESID 31 (D): C 175.282 175.282 175.783 -0.501 RESID 31 (D): CA 53.370 53.370 55.142 -1.772 RESID 31 (D): CB 42.722 42.722 41.192 1.530 RESID 31 (D): H 8.377 8.377 8.719 -0.342 RESID 32 (V): N 120.426 120.426 125.637 -5.211 RESID 32 (V): HA 4.248 4.248 4.278 -0.030 RESID 32 (V): C 174.114 174.114 174.434 -0.320 RESID 32 (V): CA 61.557 61.557 61.466 0.091 RESID 32 (V): CB 33.884 33.884 32.621 1.263 RESID 32 (V): H 8.441 8.441 8.537 -0.096 RESID 33 (N): N 122.700 122.700 125.527 -2.827 RESID 33 (N): HA 4.977 4.977 4.802 0.175 RESID 33 (N): C 174.235 174.235 174.070 0.165 RESID 33 (N): CA 53.396 53.396 54.310 -0.915 RESID 33 (N): CB 40.869 40.869 39.672 1.197 RESID 33 (N): H 9.550 9.550 8.778 0.772 RESID 34 (D): N 114.885 114.885 116.808 -1.923 RESID 34 (D): HA 4.703 4.703 4.902 -0.199 RESID 34 (D): C 175.626 175.626 176.594 -0.968 RESID 34 (D): CA 53.483 53.483 52.024 1.459 RESID 34 (D): CB 42.396 42.396 43.253 -0.857 RESID 34 (D): H 7.616 7.616 7.320 0.296 RESID 35 (S): N 114.381 114.381 118.169 -3.788 RESID 35 (S): HA 4.046 4.046 4.088 -0.042 RESID 35 (S): C 175.991 175.991 176.544 -0.553 RESID 35 (S): CA 61.446 61.446 61.785 -0.339 RESID 35 (S): CB 62.764 62.764 63.015 -0.251 RESID 35 (S): H 8.869 8.869 8.727 0.142 RESID 36 (D): N 124.695 124.695 121.739 2.956 RESID 36 (D): HA 4.519 4.519 4.355 0.164 RESID 36 (D): C 179.136 179.136 178.347 0.789 RESID 36 (D): CA 57.668 57.668 58.301 -0.633 RESID 36 (D): CB 40.284 40.284 40.671 -0.387 RESID 36 (D): H 8.388 8.388 8.190 0.198 RESID 37 (E): N 122.449 122.449 118.964 3.485 RESID 37 (E): HA 4.059 4.059 4.015 0.044 RESID 37 (E): C 178.698 178.698 178.872 -0.174 RESID 37 (E): CA 59.209 59.209 59.149 0.060 RESID 37 (E): CB 29.721 29.721 29.222 0.499 RESID 37 (E): H 9.009 9.009 8.095 0.914 RESID 38 (L): N 119.580 119.580 121.763 -2.183 RESID 38 (L): HA 3.911 3.911 3.972 -0.061 RESID 38 (L): C 177.649 177.649 178.372 -0.723 RESID 38 (L): CA 59.133 59.133 58.509 0.624 RESID 38 (L): CB 41.069 41.069 41.999 -0.930 RESID 38 (L): H 8.203 8.203 8.070 0.133 RESID 39 (K): N 118.404 118.404 118.210 0.194 RESID 39 (K): HA 3.841 3.841 3.914 -0.073 RESID 39 (K): C 179.577 179.577 179.408 0.169 RESID 39 (K): CA 59.866 59.866 59.701 0.165 RESID 39 (K): CB 32.048 32.048 32.167 -0.119 RESID 39 (K): H 7.829 7.829 7.818 0.011 RESID 40 (K): N 119.271 119.271 119.168 0.103 RESID 40 (K): HA 4.022 4.022 4.092 -0.070 RESID 40 (K): C 179.577 179.577 179.420 0.157 RESID 40 (K): CA 59.590 59.590 58.897 0.693 RESID 40 (K): CB 32.400 32.400 32.104 0.296 RESID 40 (K): H 7.779 7.779 7.990 -0.211 RESID 41 (E): N 119.647 119.647 119.082 0.565 RESID 41 (E): HA 4.263 4.263 4.171 0.092 RESID 41 (E): C 179.504 179.504 179.183 0.321 RESID 41 (E): CA 58.074 58.074 58.450 -0.376 RESID 41 (E): CB 28.246 28.246 29.311 -1.065 RESID 41 (E): H 8.721 8.721 7.818 0.903 RESID 42 (M): N 118.114 118.114 117.501 0.613 RESID 42 (M): HA 4.383 4.383 4.345 0.038 RESID 42 (M): C 179.185 179.185 178.129 1.056 RESID 42 (M): CA 57.054 57.054 56.574 0.480 RESID 42 (M): CB 31.254 31.254 31.429 -0.175 RESID 42 (M): H 8.779 8.779 8.193 0.586 RESID 43 (K): N 120.740 120.740 120.461 0.279 RESID 43 (K): HA 4.088 4.088 4.046 0.042 RESID 43 (K): C 178.187 178.187 179.057 -0.870 RESID 43 (K): CA 59.390 59.390 59.020 0.370 RESID 43 (K): CB 31.962 31.962 31.531 0.431 RESID 43 (K): H 7.499 7.499 7.688 -0.189 RESID 44 (K): N 118.269 118.269 119.264 -0.995 RESID 44 (K): HA 4.061 4.061 4.129 -0.068 RESID 44 (K): C 179.601 179.601 179.448 0.153 RESID 44 (K): CA 59.500 59.500 58.286 1.214 RESID 44 (K): CB 32.070 32.070 31.910 0.160 RESID 44 (K): H 7.445 7.445 7.388 0.057 RESID 45 (L): N 117.785 117.785 118.660 -0.875 RESID 45 (L): HA 4.148 4.148 4.102 0.046 RESID 45 (L): C 178.357 178.357 178.203 0.154 RESID 45 (L): CA 57.187 57.187 57.437 -0.250 RESID 45 (L): CB 41.773 41.773 41.989 -0.216 RESID 45 (L): H 8.161 8.161 7.574 0.587 RESID 46 (A): N 118.538 118.538 119.423 -0.885 RESID 46 (A): HA 4.252 4.252 4.227 0.025 RESID 46 (A): C 178.893 178.893 179.477 -0.584 RESID 46 (A): CA 53.672 53.672 54.335 -0.663 RESID 46 (A): CB 18.882 18.882 19.507 -0.625 RESID 46 (A): H 7.637 7.637 7.634 0.003 RESID 47 (E): N 115.492 115.492 117.004 -1.512 RESID 47 (E): HA 4.250 4.250 4.257 -0.007 RESID 47 (E): C 176.478 176.478 177.524 -1.046 RESID 47 (E): CA 56.931 56.931 58.387 -1.456 RESID 47 (E): CB 30.417 30.417 30.794 -0.378 RESID 47 (E): H 7.713 7.713 8.258 -0.545 RESID 48 (E): N 120.573 120.573 121.036 -0.463 RESID 48 (E): HA 4.373 4.373 4.504 -0.131 RESID 48 (E): C 173.624 173.624 174.360 -0.736 RESID 48 (E): CA 56.021 56.021 55.170 0.851 RESID 48 (E): CB 29.910 29.910 30.159 -0.249 RESID 48 (E): H 7.748 7.748 7.789 -0.041 RESID 49 (K): N 124.420 124.420 125.575 -1.155 RESID 49 (K): HA 4.318 4.318 4.443 -0.125 RESID 49 (K): C 176.843 176.843 175.493 1.350 RESID 49 (K): CA 56.517 56.517 54.999 1.518 RESID 49 (K): CB 32.462 32.462 31.789 0.673 RESID 49 (K): H 8.607 8.607 8.466 0.141 RESID 50 (N): N 117.993 117.993 120.028 -2.035 RESID 50 (N): HA 4.624 4.624 4.640 -0.016 RESID 50 (N): C 176.454 176.454 175.099 1.355 RESID 50 (N): CA 53.555 53.555 51.578 1.977 RESID 50 (N): CB 39.036 39.036 39.164 -0.128 RESID 50 (N): H 8.723 8.723 8.312 0.411 RESID 51 (F): N 120.700 120.700 119.328 1.372 RESID 51 (F): HA 4.758 4.758 4.513 0.245 RESID 51 (F): CA 57.935 57.935 57.551 0.384 RESID 51 (F): CB 38.975 38.975 37.316 1.659 RESID 51 (F): H 8.341 8.341 8.677 -0.336 RESID 52 (E): HA 4.258 4.258 4.608 -0.350 RESID 52 (E): C 173.600 173.600 175.453 -1.853 RESID 52 (E): CA 56.254 56.254 54.326 1.928 RESID 52 (E): CB 33.459 33.459 31.257 2.202 RESID 53 (K): N 119.964 119.964 125.925 -5.961 RESID 53 (K): HA 4.689 4.689 4.451 0.238 RESID 53 (K): C 174.430 174.430 175.410 -0.980 RESID 53 (K): CA 55.356 55.356 55.465 -0.109 RESID 53 (K): CB 31.445 31.445 31.626 -0.181 RESID 53 (K): H 7.962 7.962 8.561 -0.599 RESID 54 (I): N 124.730 124.730 124.997 -0.267 RESID 54 (I): HA 4.846 4.846 4.482 0.364 RESID 54 (I): C 173.089 173.089 175.111 -2.022 RESID 54 (I): CA 59.264 59.264 58.590 0.674 RESID 54 (I): CB 41.953 41.953 37.965 3.988 RESID 54 (I): H 8.804 8.804 8.466 0.338 RESID 55 (L): N 130.086 130.086 130.651 -0.565 RESID 55 (L): HA 5.641 5.641 5.033 0.608 RESID 55 (L): C 174.430 174.430 175.351 -0.921 RESID 55 (L): CA 53.502 53.502 53.867 -0.365 RESID 55 (L): CB 45.202 45.202 44.152 1.050 RESID 55 (L): H 9.103 9.103 8.235 0.868 RESID 56 (I): N 125.983 125.983 126.694 -0.711 RESID 56 (I): HA 5.057 5.057 4.725 0.332 RESID 56 (I): C 174.089 174.089 175.316 -1.227 RESID 56 (I): CA 59.110 59.110 58.793 0.317 RESID 56 (I): CB 39.823 39.823 38.772 1.052 RESID 56 (I): H 9.182 9.182 8.627 0.555 RESID 57 (I): N 127.241 127.241 127.849 -0.608 RESID 57 (I): HA 4.912 4.912 4.844 0.068 RESID 57 (I): C 174.869 174.869 174.949 -0.080 RESID 57 (I): CA 59.255 59.255 60.319 -1.064 RESID 57 (I): CB 38.951 38.951 40.015 -1.064 RESID 57 (I): H 8.541 8.541 8.657 -0.116 RESID 58 (S): N 119.270 119.270 122.084 -2.814 RESID 58 (S): HA 5.007 5.007 5.223 -0.216 RESID 58 (S): C 174.211 174.211 174.037 0.174 RESID 58 (S): CA 56.727 56.727 56.715 0.012 RESID 58 (S): CB 66.615 66.615 65.352 1.263 RESID 58 (S): H 8.810 8.810 8.824 -0.014 RESID 59 (N): N 122.382 122.382 125.916 -3.534 RESID 59 (N): HA 4.711 4.711 5.160 -0.450 RESID 59 (N): C 174.795 174.795 174.646 0.149 RESID 59 (N): CA 52.507 52.507 53.121 -0.614 RESID 59 (N): CB 38.962 38.962 39.743 -0.781 RESID 59 (N): H 8.794 8.794 8.464 0.330 RESID 60 (D): N 119.744 119.744 119.037 0.707 RESID 60 (D): HA 4.863 4.863 4.775 0.088 RESID 60 (D): C 176.015 176.015 176.187 -0.172 RESID 60 (D): CA 53.097 53.097 52.959 0.138 RESID 60 (D): CB 42.949 42.949 43.839 -0.890 RESID 60 (D): H 7.857 7.857 7.415 0.442 RESID 61 (K): N 125.818 125.818 123.276 2.542 RESID 61 (K): HA 3.722 3.722 4.000 -0.278 RESID 61 (K): C 177.673 177.673 178.314 -0.641 RESID 61 (K): CA 59.632 59.632 59.818 -0.186 RESID 61 (K): CB 31.518 31.518 32.365 -0.847 RESID 61 (K): H 8.904 8.904 8.568 0.336 RESID 62 (Q): N 118.918 118.918 119.601 -0.683 RESID 62 (Q): HA 4.105 4.105 4.134 -0.029 RESID 62 (Q): C 178.747 178.747 177.931 0.816 RESID 62 (Q): CA 58.301 58.301 58.620 -0.319 RESID 62 (Q): CB 27.448 27.448 27.994 -0.546 RESID 62 (Q): H 8.434 8.434 7.804 0.630 RESID 63 (L): N 120.071 120.071 120.075 -0.004 RESID 63 (L): HA 4.134 4.134 3.951 0.183 RESID 63 (L): C 178.552 178.552 178.876 -0.324 RESID 63 (L): CA 56.643 56.643 57.797 -1.154 RESID 63 (L): CB 40.894 40.894 41.621 -0.727 RESID 63 (L): H 7.671 7.671 7.788 -0.117 RESID 64 (L): N 117.705 117.705 119.501 -1.796 RESID 64 (L): HA 3.907 3.907 3.848 0.059 RESID 64 (L): C 172.526 172.526 178.590 -6.064 RESID 64 (L): CA 57.778 57.778 58.362 -0.584 RESID 64 (L): CB 41.350 41.350 41.897 -0.547 RESID 64 (L): H 7.626 7.626 7.670 -0.044 RESID 65 (K): N 118.311 118.311 119.158 -0.847 RESID 65 (K): HA 3.794 3.794 3.839 -0.045 RESID 65 (K): C 178.479 178.479 179.104 -0.625 RESID 65 (K): CA 60.226 60.226 60.202 0.025 RESID 65 (K): CB 32.266 32.266 32.258 0.008 RESID 65 (K): H 8.038 8.038 8.104 -0.066 RESID 66 (E): N 119.362 119.362 118.492 0.870 RESID 66 (E): HA 4.026 4.026 4.027 -0.001 RESID 66 (E): C 178.893 178.893 178.939 -0.046 RESID 66 (E): CA 59.119 59.119 58.726 0.393 RESID 66 (E): CB 29.262 29.262 29.166 0.096 RESID 66 (E): H 7.803 7.803 7.856 -0.053 RESID 67 (M): N 118.398 118.398 120.291 -1.893 RESID 67 (M): HA 3.948 3.948 4.127 -0.179 RESID 67 (M): C 177.527 177.527 178.414 -0.887 RESID 67 (M): CA 59.963 59.963 59.300 0.663 RESID 67 (M): CB 33.443 33.443 32.641 0.802 RESID 67 (M): H 8.394 8.394 7.920 0.474 RESID 68 (L): N 118.269 118.269 118.737 -0.468 RESID 68 (L): HA 3.779 3.779 3.799 -0.020 RESID 68 (L): C 178.869 178.869 179.122 -0.253 RESID 68 (L): CA 57.941 57.941 57.548 0.393 RESID 68 (L): CB 40.875 40.875 41.023 -0.148 RESID 68 (L): H 8.471 8.471 8.183 0.288 RESID 69 (E): N 118.681 118.681 120.063 -1.382 RESID 69 (E): HA 4.055 4.055 4.081 -0.026 RESID 69 (E): C 179.063 179.063 179.388 -0.325 RESID 69 (E): CA 59.424 59.424 59.249 0.175 RESID 69 (E): CB 29.140 29.140 29.502 -0.362 RESID 69 (E): H 7.627 7.627 7.774 -0.147 RESID 70 (L): N 119.503 119.503 120.218 -0.715 RESID 70 (L): HA 4.161 4.161 4.037 0.124 RESID 70 (L): C 179.699 179.699 179.259 0.440 RESID 70 (L): CA 57.774 57.774 57.936 -0.162 RESID 70 (L): CB 41.944 41.944 41.944 0.000 RESID 70 (L): H 7.717 7.717 7.897 -0.180 RESID 71 (I): N 116.791 116.791 118.939 -2.148 RESID 71 (I): HA 3.737 3.737 3.607 0.130 RESID 71 (I): C 178.357 178.357 177.986 0.371 RESID 71 (I): CA 64.242 64.242 65.560 -1.318 RESID 71 (I): CB 37.901 37.901 37.489 0.412 RESID 71 (I): H 8.598 8.598 8.156 0.442 RESID 72 (S): N 116.517 116.517 115.166 1.351 RESID 72 (S): HA 4.365 4.365 4.178 0.187 RESID 72 (S): C 176.845 176.845 176.059 0.786 RESID 72 (S): CA 61.365 61.365 61.284 0.081 RESID 72 (S): CB 62.780 62.780 63.088 -0.308 RESID 72 (S): H 8.023 8.023 8.274 -0.251 RESID 73 (K): N 120.731 120.731 119.829 0.902 RESID 73 (K): HA 4.291 4.291 4.124 0.167 RESID 73 (K): C 177.771 177.771 178.629 -0.858 RESID 73 (K): CA 57.476 57.476 57.791 -0.315 RESID 73 (K): CB 32.146 32.146 32.402 -0.256 RESID 73 (K): H 7.723 7.723 7.443 0.280 RESID 74 (L): N 117.572 117.572 117.567 0.005 RESID 74 (L): HA 4.227 4.227 3.974 0.253 RESID 74 (L): C 177.332 177.332 177.431 -0.099 RESID 74 (L): CA 55.199 55.199 55.559 -0.360 RESID 74 (L): CB 41.486 41.486 42.308 -0.822 RESID 74 (L): H 7.609 7.609 7.591 0.018 RESID 75 (G): N 105.991 105.991 105.726 0.265 RESID 75 (G): C 174.771 174.771 173.605 1.166 RESID 75 (G): CA 45.842 45.842 44.963 0.879 RESID 75 (G): H 7.925 7.925 7.873 0.052 RESID 76 (Y): N 118.452 118.452 119.276 -0.824 RESID 76 (Y): HA 4.778 4.778 4.837 -0.059 RESID 76 (Y): C 175.234 175.234 175.476 -0.242 RESID 76 (Y): CA 55.504 55.504 55.686 -0.182 RESID 76 (Y): CB 37.962 37.962 40.547 -2.585 RESID 76 (Y): H 7.366 7.366 7.484 -0.118 RESID 77 (K): N 122.866 122.866 124.022 -1.156 RESID 77 (K): HA 4.548 4.548 4.431 0.117 RESID 77 (K): C 174.138 174.138 175.169 -1.031 RESID 77 (K): CA 55.070 55.070 55.399 -0.329 RESID 77 (K): CB 32.217 32.217 32.456 -0.239 RESID 77 (K): H 8.290 8.290 8.813 -0.523 RESID 78 (V): N 124.071 124.071 126.064 -1.993 RESID 78 (V): HA 5.166 5.166 4.841 0.325 RESID 78 (V): C 174.162 174.162 174.880 -0.718 RESID 78 (V): CA 60.229 60.229 61.057 -0.828 RESID 78 (V): CB 34.355 34.355 33.668 0.687 RESID 78 (V): H 7.830 7.830 8.365 -0.535 RESID 79 (F): N 126.174 126.174 125.414 0.760 RESID 79 (F): HA 4.567 4.567 4.682 -0.115 RESID 79 (F): C 173.357 173.357 174.205 -0.848 RESID 79 (F): CA 55.953 55.953 56.902 -0.949 RESID 79 (F): CB 40.184 40.184 40.287 -0.103 RESID 79 (F): H 8.374 8.374 8.742 -0.368 RESID 80 (L): N 123.959 123.959 126.453 -2.494 RESID 80 (L): HA 5.546 5.546 5.160 0.386 RESID 80 (L): C 173.503 173.503 174.570 -1.067 RESID 80 (L): CA 53.998 53.998 53.281 0.718 RESID 80 (L): CB 45.667 45.667 44.860 0.807 RESID 80 (L): H 8.601 8.601 8.997 -0.396 RESID 81 (L): N 126.694 126.694 128.841 -2.147 RESID 81 (L): HA 5.269 5.269 4.938 0.331 RESID 81 (L): C 173.649 173.649 174.527 -0.878 RESID 81 (L): CA 53.064 53.064 53.307 -0.243 RESID 81 (L): CB 45.777 45.777 44.389 1.387 RESID 81 (L): H 9.063 9.063 8.991 0.072 RESID 82 (L): N 124.888 124.888 128.334 -3.446 RESID 82 (L): HA 4.911 4.911 4.635 0.276 RESID 82 (L): C 174.479 174.479 175.070 -0.591 RESID 82 (L): CA 53.135 53.135 54.074 -0.939 RESID 82 (L): CB 44.222 44.222 42.406 1.816 RESID 82 (L): H 8.864 8.864 8.336 0.528 RESID 83 (Q): N 122.153 122.153 125.476 -3.323 RESID 83 (Q): HA 5.260 5.260 5.016 0.244 RESID 83 (Q): C 174.333 174.333 174.622 -0.289 RESID 83 (Q): CA 54.586 54.586 54.643 -0.057 RESID 83 (Q): CB 29.870 29.870 30.449 -0.579 RESID 83 (Q): H 8.437 8.437 8.772 -0.335 RESID 84 (D): N 124.451 124.451 127.892 -3.441 RESID 84 (D): HA 4.502 4.502 5.318 -0.816 RESID 84 (D): C 174.308 174.308 176.097 -1.789 RESID 84 (D): CA 54.015 54.015 53.417 0.598 RESID 84 (D): CB 43.771 43.771 43.717 0.054 RESID 84 (D): H 8.205 8.205 7.982 0.223 RESID 85 (Q): N 120.202 120.202 121.578 -1.376 RESID 85 (Q): HA 4.334 4.334 4.148 0.186 RESID 85 (Q): C 175.431 175.431 176.098 -0.667 RESID 85 (Q): CA 56.595 56.595 57.893 -1.298 RESID 85 (Q): CB 29.334 29.334 29.312 0.022 RESID 85 (Q): H 8.617 8.617 8.673 -0.056 RESID 86 (D): N 120.508 120.508 119.641 0.867 RESID 86 (D): HA 4.685 4.685 4.692 -0.007 RESID 86 (D): C 175.747 175.747 175.719 0.028 RESID 86 (D): CA 53.512 53.512 53.446 0.066 RESID 86 (D): CB 40.957 40.957 41.713 -0.756 RESID 86 (D): H 8.691 8.691 8.134 0.557 RESID 87 (E): N 123.604 123.604 125.427 -1.823 RESID 87 (E): HA 4.035 4.035 4.324 -0.289 RESID 87 (E): C 177.771 177.771 176.984 0.787 RESID 87 (E): CA 58.522 58.522 57.372 1.150 RESID 87 (E): CB 29.575 29.575 29.704 -0.129 RESID 87 (E): H 8.642 8.642 8.916 -0.274 RESID 88 (N): N 118.838 118.838 119.777 -0.939 RESID 88 (N): HA 4.561 4.561 4.644 -0.083 RESID 88 (N): C 177.089 177.089 177.402 -0.313 RESID 88 (N): CA 55.642 55.642 55.793 -0.151 RESID 88 (N): CB 38.166 38.166 38.169 -0.002 RESID 88 (N): H 8.527 8.527 7.993 0.534 RESID 89 (E): N 120.947 120.947 121.015 -0.068 RESID 89 (E): HA 4.147 4.147 4.076 0.071 RESID 89 (E): C 178.357 178.357 178.754 -0.397 RESID 89 (E): CA 58.251 58.251 58.967 -0.716 RESID 89 (E): CB 29.244 29.244 29.547 -0.303 RESID 89 (E): H 8.221 8.221 8.125 0.096 RESID 90 (L): N 119.582 119.582 120.890 -1.308 RESID 90 (L): HA 4.205 4.205 4.169 0.036 RESID 90 (L): C 177.917 177.917 178.711 -0.794 RESID 90 (L): CA 56.944 56.944 58.018 -1.074 RESID 90 (L): CB 42.456 42.456 41.992 0.464 RESID 90 (L): H 8.047 8.047 7.825 0.222 RESID 91 (E): N 119.029 119.029 118.539 0.490 RESID 91 (E): HA 4.073 4.073 3.947 0.126 RESID 91 (E): C 178.284 178.284 178.688 -0.404 RESID 91 (E): CA 59.129 59.129 59.881 -0.752 RESID 91 (E): CB 28.970 28.970 29.430 -0.460 RESID 91 (E): H 7.940 7.940 7.770 0.170 RESID 92 (E): N 118.667 118.667 118.754 -0.087 RESID 92 (E): HA 4.032 4.032 4.079 -0.047 RESID 92 (E): C 178.103 178.103 179.462 -1.359 RESID 92 (E): CA 59.252 59.252 59.153 0.099 RESID 92 (E): CB 28.932 28.932 29.387 -0.455 RESID 92 (E): H 8.088 8.088 7.667 0.421 RESID 93 (F): N 120.118 120.118 119.845 0.273 RESID 93 (F): HA 4.340 4.340 4.354 -0.014 RESID 93 (F): C 176.894 176.894 177.154 -0.260 RESID 93 (F): CA 60.445 60.445 59.397 1.048 RESID 93 (F): CB 38.987 38.987 39.439 -0.452 RESID 93 (F): H 8.103 8.103 8.008 0.095 RESID 94 (K): N 118.941 118.941 121.028 -2.087 RESID 94 (K): HA 3.617 3.617 3.788 -0.171 RESID 94 (K): C 177.600 177.600 178.395 -0.795 RESID 94 (K): CA 60.076 60.076 60.196 -0.120 RESID 94 (K): CB 32.465 32.465 32.623 -0.158 RESID 94 (K): H 8.606 8.606 8.281 0.325 RESID 95 (R): N 117.194 117.194 117.452 -0.258 RESID 95 (R): HA 4.150 4.150 4.026 0.124 RESID 95 (R): C 179.404 179.404 178.890 0.514 RESID 95 (R): CA 59.103 59.103 59.124 -0.021 RESID 95 (R): CB 29.819 29.819 29.754 0.065 RESID 95 (R): H 8.159 8.159 8.146 0.013 RESID 96 (K): N 119.582 119.582 119.802 -0.220 RESID 96 (K): HA 4.065 4.065 4.071 -0.006 RESID 96 (K): C 179.034 179.034 179.054 -0.020 RESID 96 (K): CA 58.934 58.934 59.107 -0.173 RESID 96 (K): CB 32.069 32.069 32.158 -0.089 RESID 96 (K): H 7.786 7.786 7.525 0.261 RESID 97 (I): N 118.550 118.550 118.507 0.043 RESID 97 (I): HA 3.938 3.938 4.233 -0.295 RESID 97 (I): C 178.284 178.284 178.200 0.084 RESID 97 (I): CA 62.569 62.569 63.825 -1.256 RESID 97 (I): CB 37.206 37.206 38.046 -0.840 RESID 97 (I): H 7.831 7.831 7.272 0.559 RESID 98 (E): N 121.984 121.984 120.189 1.795 RESID 98 (E): HA 4.336 4.336 4.442 -0.106 RESID 98 (E): C 180.040 180.040 178.452 1.588 RESID 98 (E): CA 58.950 58.950 58.352 0.598 RESID 98 (E): CB 29.435 29.435 29.795 -0.360 RESID 98 (E): H 8.670 8.670 8.310 0.360 RESID 99 (S): N 115.499 115.499 114.913 0.586 RESID 99 (S): HA 4.343 4.343 4.315 0.028 RESID 99 (S): C 174.820 174.820 176.011 -1.191 RESID 99 (S): CA 60.410 60.410 60.824 -0.414 RESID 99 (S): CB 62.680 62.680 63.163 -0.483 RESID 99 (S): H 8.099 8.099 7.620 0.479 RESID 100 (Q): N 119.301 119.301 118.812 0.489 RESID 100 (Q): HA 4.310 4.310 4.351 -0.041 RESID 100 (Q): C 175.857 175.857 175.934 -0.077 RESID 100 (Q): CA 55.926 55.926 55.471 0.455 RESID 100 (Q): CB 29.212 29.212 28.913 0.299 RESID 100 (Q): H 7.623 7.623 7.554 0.069 RESID 101 (G): N 105.765 105.765 105.852 -0.087 RESID 101 (G): C 173.748 173.748 174.639 -0.891 RESID 101 (G): CA 45.203 45.203 45.128 0.075 RESID 101 (G): H 7.945 7.945 7.447 0.498 RESID 102 (Y): N 117.993 117.993 119.915 -1.922 RESID 102 (Y): HA 4.672 4.672 4.438 0.234 RESID 102 (Y): C 174.747 174.747 175.131 -0.384 RESID 102 (Y): CA 56.254 56.254 57.291 -1.038 RESID 102 (Y): CB 39.048 39.048 39.108 -0.060 RESID 102 (Y): H 6.890 6.890 7.394 -0.504 RESID 103 (E): N 122.864 122.864 125.021 -2.157 RESID 103 (E): HA 4.507 4.507 4.342 0.165 RESID 103 (E): C 174.162 174.162 174.903 -0.741 RESID 103 (E): CA 56.384 56.384 56.386 -0.002 RESID 103 (E): CB 30.371 30.371 29.835 0.536 RESID 103 (E): H 8.318 8.318 8.898 -0.580 RESID 104 (V): N 124.342 124.342 126.729 -2.387 RESID 104 (V): HA 5.228 5.228 4.549 0.679 RESID 104 (V): C 174.235 174.235 175.424 -1.189 RESID 104 (V): CA 59.280 59.280 61.991 -2.711 RESID 104 (V): CB 34.167 34.167 32.525 1.642 RESID 104 (V): H 8.651 8.651 8.273 0.378 RESID 105 (R): N 124.856 124.856 128.609 -3.753 RESID 105 (R): HA 4.915 4.915 4.823 0.092 RESID 105 (R): C 173.917 173.917 175.232 -1.315 RESID 105 (R): CA 52.465 52.465 54.333 -1.868 RESID 105 (R): CB 32.955 32.955 33.937 -0.982 RESID 105 (R): H 8.705 8.705 9.013 -0.308 RESID 106 (K): N 121.499 121.499 123.554 -2.055 RESID 106 (K): HA 5.578 5.578 4.764 0.814 RESID 106 (K): C 174.820 174.820 175.757 -0.937 RESID 106 (K): CA 53.868 53.868 56.050 -2.183 RESID 106 (K): CB 35.299 35.299 34.118 1.181 RESID 106 (K): H 8.807 8.807 8.527 0.280 RESID 107 (V): N 118.792 118.792 121.694 -2.902 RESID 107 (V): HA 4.615 4.615 4.414 0.201 RESID 107 (V): C 173.332 173.332 174.392 -1.060 RESID 107 (V): CA 60.222 60.222 61.006 -0.784 RESID 107 (V): CB 35.234 35.234 35.459 -0.225 RESID 107 (V): H 8.555 8.555 8.083 0.472 RESID 108 (T): N 114.072 114.072 116.195 -2.123 RESID 108 (T): HA 4.781 4.781 4.533 0.248 RESID 108 (T): C 174.625 174.625 174.625 0.000 RESID 108 (T): CA 62.221 62.221 61.893 0.328 RESID 108 (T): CB 69.975 69.975 70.195 -0.220 RESID 108 (T): H 8.604 8.604 8.829 -0.225 RESID 109 (D): N 122.574 122.574 123.691 -1.117 RESID 109 (D): HA 4.738 4.738 4.628 0.110 RESID 109 (D): C 175.796 175.796 176.690 -0.894 RESID 109 (D): CA 53.849 53.849 54.855 -1.006 RESID 109 (D): CB 43.688 43.688 42.023 1.665 RESID 109 (D): H 8.036 8.036 8.084 -0.048 RESID 110 (D): N 122.852 122.852 123.430 -0.578 RESID 110 (D): HA 4.095 4.095 4.371 -0.276 RESID 110 (D): C 177.527 177.527 178.241 -0.714 RESID 110 (D): CA 57.388 57.388 57.678 -0.290 RESID 110 (D): CB 40.301 40.301 40.799 -0.498 RESID 110 (D): H 8.696 8.696 8.656 0.040 RESID 111 (E): N 119.144 119.144 119.617 -0.473 RESID 111 (E): HA 3.988 3.988 4.100 -0.112 RESID 111 (E): C 179.942 179.942 178.956 0.986 RESID 111 (E): CA 59.357 59.357 59.131 0.226 RESID 111 (E): CB 28.496 28.496 29.376 -0.880 RESID 111 (E): H 8.213 8.213 8.539 -0.326 RESID 112 (E): N 121.400 121.400 119.472 1.928 RESID 112 (E): HA 3.997 3.997 4.104 -0.107 RESID 112 (E): C 178.430 178.430 178.103 0.327 RESID 112 (E): CA 58.749 58.749 58.547 0.202 RESID 112 (E): CB 29.194 29.194 29.378 -0.184 RESID 112 (E): H 8.234 8.234 8.482 -0.248 RESID 113 (A): N 120.316 120.316 122.591 -2.275 RESID 113 (A): HA 3.800 3.800 3.989 -0.189 RESID 113 (A): C 178.430 178.430 179.603 -1.173 RESID 113 (A): CA 55.382 55.382 55.278 0.104 RESID 113 (A): CB 18.602 18.602 18.360 0.241 RESID 113 (A): H 8.118 8.118 7.613 0.505 RESID 114 (L): N 116.901 116.901 117.262 -0.361 RESID 114 (L): HA 3.713 3.713 3.866 -0.153 RESID 114 (L): C 178.431 178.431 178.876 -0.445 RESID 114 (L): CA 57.675 57.675 57.779 -0.104 RESID 114 (L): CB 40.936 40.936 41.621 -0.685 RESID 114 (L): H 7.743 7.743 7.623 0.120 RESID 115 (K): N 119.066 119.066 116.798 2.268 RESID 115 (K): HA 3.800 3.800 4.083 -0.283 RESID 115 (K): C 179.404 179.404 178.561 0.843 RESID 115 (K): CA 59.883 59.883 58.726 1.157 RESID 115 (K): CB 32.178 32.178 31.831 0.347 RESID 115 (K): H 7.617 7.617 7.452 0.165 RESID 116 (I): N 120.613 120.613 120.732 -0.119 RESID 116 (I): HA 3.460 3.460 3.785 -0.326 RESID 116 (I): C 177.016 177.016 177.426 -0.410 RESID 116 (I): CA 64.122 64.122 62.815 1.307 RESID 116 (I): CB 36.323 36.323 36.957 -0.634 RESID 116 (I): H 8.004 8.004 7.966 0.038 RESID 117 (V): N 120.234 120.234 120.465 -0.231 RESID 117 (V): HA 3.260 3.260 3.893 -0.633 RESID 117 (V): C 177.746 177.746 178.032 -0.286 RESID 117 (V): CA 67.505 67.505 66.741 0.764 RESID 117 (V): CB 30.753 30.753 30.791 -0.038 RESID 117 (V): H 8.121 8.121 8.102 0.019 RESID 118 (R): N 118.415 118.415 118.633 -0.218 RESID 118 (R): HA 3.893 3.893 3.958 -0.065 RESID 118 (R): C 178.966 178.966 178.131 0.835 RESID 118 (R): CA 60.169 60.169 59.124 1.044 RESID 118 (R): CB 29.702 29.702 29.532 0.170 RESID 118 (R): H 8.026 8.026 7.664 0.362 RESID 119 (E): N 122.419 122.419 120.617 1.802 RESID 119 (E): HA 4.027 4.027 4.148 -0.121 RESID 119 (E): C 179.429 179.429 178.587 0.842 RESID 119 (E): CA 59.530 59.530 58.786 0.744 RESID 119 (E): CB 28.961 28.961 28.725 0.236 RESID 119 (E): H 7.918 7.918 7.445 0.473 RESID 120 (F): N 119.597 119.597 118.744 0.853 RESID 120 (F): HA 4.022 4.022 3.888 0.134 RESID 120 (F): C 177.698 177.698 177.950 -0.252 RESID 120 (F): CA 56.868 56.868 60.626 -3.758 RESID 120 (F): CB 36.753 36.753 37.940 -1.187 RESID 120 (F): H 8.826 8.826 7.019 1.807 RESID 121 (M): N 116.596 116.596 117.673 -1.077 RESID 121 (M): HA 3.931 3.931 3.965 -0.034 RESID 121 (M): C 179.577 179.577 178.917 0.660 RESID 121 (M): CA 59.785 59.785 58.515 1.270 RESID 121 (M): CB 33.643 33.643 31.873 1.770 RESID 121 (M): H 8.317 8.317 8.121 0.196 RESID 122 (Q): N 120.565 120.565 120.464 0.101 RESID 122 (Q): HA 4.135 4.135 4.000 0.135 RESID 122 (Q): C 178.893 178.893 177.997 0.896 RESID 122 (Q): CA 58.745 58.745 59.354 -0.609 RESID 122 (Q): CB 28.020 28.020 28.590 -0.570 RESID 122 (Q): H 8.054 8.054 8.109 -0.055 RESID 123 (K): N 121.605 121.605 118.878 2.727 RESID 123 (K): HA 4.025 4.025 4.211 -0.186 RESID 123 (K): C 179.307 179.307 179.021 0.286 RESID 123 (K): CA 59.243 59.243 58.975 0.268 RESID 123 (K): CB 32.306 32.306 32.445 -0.139 RESID 123 (K): H 8.400 8.400 7.694 0.706 RESID 124 (A): N 121.873 121.873 121.176 0.697 RESID 124 (A): HA 4.144 4.144 4.402 -0.258 RESID 124 (A): C 179.112 179.112 179.796 -0.684 RESID 124 (A): CA 54.652 54.652 54.659 -0.007 RESID 124 (A): CB 18.934 18.934 18.238 0.695 RESID 124 (A): H 8.601 8.601 8.277 0.324 RESID 125 (G): N 104.755 104.755 106.030 -1.275 RESID 125 (G): C 175.553 175.553 176.223 -0.670 RESID 125 (G): CA 46.291 46.291 46.879 -0.588 RESID 125 (G): H 7.949 7.949 8.013 -0.064 RESID 126 (S): N 116.080 116.080 117.500 -1.420 RESID 126 (S): HA 4.447 4.447 4.650 -0.203 RESID 126 (S): C 175.504 175.504 176.128 -0.624 RESID 126 (S): CA 59.965 59.965 61.396 -1.431 RESID 126 (S): CB 63.460 63.460 63.427 0.033 RESID 126 (S): H 7.861 7.861 7.552 0.309 RESID 127 (L): N 122.372 122.372 120.437 1.935 RESID 127 (L): HA 4.282 4.282 4.387 -0.105 RESID 127 (L): C 177.990 177.990 178.001 -0.011 RESID 127 (L): CA 56.217 56.217 56.178 0.039 RESID 127 (L): CB 42.073 42.073 41.857 0.216 RESID 127 (L): H 7.882 7.882 7.971 -0.089 RESID 128 (E): N 119.775 119.775 119.216 0.559 RESID 128 (E): HA 3.908 3.908 4.120 -0.212 RESID 128 (E): CA 57.611 57.611 58.265 -0.654 RESID 128 (E): CB 29.830 29.830 29.310 0.520 RESID 128 (E): H 8.084 8.084 7.889 0.195 RESID 131 (H): N 125.272 125.272 123.307 1.965 RESID 131 (H): H 8.059 8.059 7.330 0.729 N HA C CA CB H RESID 4 (L): -1.126 0.193 -1.617 -0.010 2.216 0.516 RESID 5 (I): -1.887 0.263 -1.682 1.479 3.203 0.124 RESID 6 (L): -1.216 0.677 0.163 -0.481 2.248 0.693 RESID 7 (I): -6.355 0.472 -0.286 -1.918 -0.275 -0.154 RESID 8 (N): -1.020 -0.030 2.518 -0.989 0.776 -0.274 RESID 9 (T): -0.784 -0.369 -4.445 1.627 -3.645 0.222 RESID 10 (N): -0.409 0.208 -0.692 -2.815 0.037 -0.252 RESID 11 (N): 2.505 -0.235 -0.764 -0.247 -1.202 0.714 RESID 12 (D): 1.991 -0.035 0.529 0.657 0.197 -0.358 RESID 13 (E): -0.105 0.010 0.020 -0.080 -0.675 -0.340 RESID 14 (L): 3.256 -0.147 -0.809 -0.003 -0.813 0.074 RESID 15 (I): -0.201 -0.353 -0.793 1.239 -0.126 0.902 RESID 16 (K): -0.892 -0.197 0.428 0.842 0.086 0.095 RESID 17 (K): -0.745 -0.152 0.417 0.592 0.486 -0.276 RESID 18 (I): 0.257 -0.258 -0.651 0.216 -0.150 0.695 RESID 19 (K): -1.120 -0.237 -1.356 1.067 0.198 0.802 RESID 20 (K): -2.878 0.024 -0.798 -0.204 0.115 -0.120 RESID 21 (E): 0.420 -0.071 -0.081 -0.125 -0.093 -0.176 RESID 22 (V): -4.407 -0.089 ----- -0.400 -1.973 0.140 RESID 24 (N): ----- 0.165 ----- 3.220 -0.172 ----- RESID 25 (Q): ----- 0.102 -1.130 ----- 0.134 ----- RESID 26 (G): -1.361 ----- -0.425 0.211 ----- 0.419 RESID 27 (Y): -1.152 -0.244 -1.454 1.058 0.897 -0.324 RESID 28 (Q): -4.134 0.181 -0.986 -1.106 2.159 -0.081 RESID 29 (V): -2.201 0.411 -0.346 -0.832 0.121 0.531 RESID 30 (R): 0.068 0.006 -1.448 1.142 2.144 0.257 RESID 31 (D): -3.541 0.473 -0.501 -1.772 1.530 -0.342 RESID 32 (V): -5.211 -0.030 -0.320 0.091 1.263 -0.096 RESID 33 (N): -2.827 0.175 0.165 -0.915 1.197 0.772 RESID 34 (D): -1.923 -0.199 -0.968 1.459 -0.857 0.296 RESID 35 (S): -3.788 -0.042 -0.553 -0.339 -0.251 0.142 RESID 36 (D): 2.956 0.164 0.789 -0.633 -0.387 0.198 RESID 37 (E): 3.485 0.044 -0.174 0.060 0.499 0.914 RESID 38 (L): -2.183 -0.061 -0.723 0.624 -0.930 0.133 RESID 39 (K): 0.194 -0.073 0.169 0.165 -0.119 0.011 RESID 40 (K): 0.103 -0.070 0.157 0.693 0.296 -0.211 RESID 41 (E): 0.565 0.092 0.321 -0.376 -1.065 0.903 RESID 42 (M): 0.613 0.038 1.056 0.480 -0.175 0.586 RESID 43 (K): 0.279 0.042 -0.870 0.370 0.431 -0.189 RESID 44 (K): -0.995 -0.068 0.153 1.214 0.160 0.057 RESID 45 (L): -0.875 0.046 0.154 -0.250 -0.216 0.587 RESID 46 (A): -0.885 0.025 -0.584 -0.663 -0.625 0.003 RESID 47 (E): -1.512 -0.007 -1.046 -1.456 -0.378 -0.545 RESID 48 (E): -0.463 -0.131 -0.736 0.851 -0.249 -0.041 RESID 49 (K): -1.155 -0.125 1.350 1.518 0.673 0.141 RESID 50 (N): -2.035 -0.016 1.355 1.977 -0.128 0.411 RESID 51 (F): 1.372 0.245 ----- 0.384 1.659 -0.336 RESID 52 (E): ----- -0.350 -1.853 1.928 2.202 ----- RESID 53 (K): -5.961 0.238 -0.980 -0.109 -0.181 -0.599 RESID 54 (I): -0.267 0.364 -2.022 0.674 3.988 0.338 RESID 55 (L): -0.565 0.608 -0.921 -0.365 1.050 0.868 RESID 56 (I): -0.711 0.332 -1.227 0.317 1.052 0.555 RESID 57 (I): -0.608 0.068 -0.080 -1.064 -1.064 -0.116 RESID 58 (S): -2.814 -0.216 0.174 0.012 1.263 -0.014 RESID 59 (N): -3.534 -0.450 0.149 -0.614 -0.781 0.330 RESID 60 (D): 0.707 0.088 -0.172 0.138 -0.890 0.442 RESID 61 (K): 2.542 -0.278 -0.641 -0.186 -0.847 0.336 RESID 62 (Q): -0.683 -0.029 0.816 -0.319 -0.546 0.630 RESID 63 (L): -0.004 0.183 -0.324 -1.154 -0.727 -0.117 RESID 64 (L): -1.796 0.059 -6.064 -0.584 -0.547 -0.044 RESID 65 (K): -0.847 -0.045 -0.625 0.025 0.008 -0.066 RESID 66 (E): 0.870 -0.001 -0.046 0.393 0.096 -0.053 RESID 67 (M): -1.893 -0.179 -0.887 0.663 0.802 0.474 RESID 68 (L): -0.468 -0.020 -0.253 0.393 -0.148 0.288 RESID 69 (E): -1.382 -0.026 -0.325 0.175 -0.362 -0.147 RESID 70 (L): -0.715 0.124 0.440 -0.162 0.000 -0.180 RESID 71 (I): -2.148 0.130 0.371 -1.318 0.412 0.442 RESID 72 (S): 1.351 0.187 0.786 0.081 -0.308 -0.251 RESID 73 (K): 0.902 0.167 -0.858 -0.315 -0.256 0.280 RESID 74 (L): 0.005 0.253 -0.099 -0.360 -0.822 0.018 RESID 75 (G): 0.265 ----- 1.166 0.879 ----- 0.052 RESID 76 (Y): -0.824 -0.059 -0.242 -0.182 -2.585 -0.118 RESID 77 (K): -1.156 0.117 -1.031 -0.329 -0.239 -0.523 RESID 78 (V): -1.993 0.325 -0.718 -0.828 0.687 -0.535 RESID 79 (F): 0.760 -0.115 -0.848 -0.949 -0.103 -0.368 RESID 80 (L): -2.494 0.386 -1.067 0.718 0.807 -0.396 RESID 81 (L): -2.147 0.331 -0.878 -0.243 1.387 0.072 RESID 82 (L): -3.446 0.276 -0.591 -0.939 1.816 0.528 RESID 83 (Q): -3.323 0.244 -0.289 -0.057 -0.579 -0.335 RESID 84 (D): -3.441 -0.816 -1.789 0.598 0.054 0.223 RESID 85 (Q): -1.376 0.186 -0.667 -1.298 0.022 -0.056 RESID 86 (D): 0.867 -0.007 0.028 0.066 -0.756 0.557 RESID 87 (E): -1.823 -0.289 0.787 1.150 -0.129 -0.274 RESID 88 (N): -0.939 -0.083 -0.313 -0.151 -0.002 0.534 RESID 89 (E): -0.068 0.071 -0.397 -0.716 -0.303 0.096 RESID 90 (L): -1.308 0.036 -0.794 -1.074 0.464 0.222 RESID 91 (E): 0.490 0.126 -0.404 -0.752 -0.460 0.170 RESID 92 (E): -0.087 -0.047 -1.359 0.099 -0.455 0.421 RESID 93 (F): 0.273 -0.014 -0.260 1.048 -0.452 0.095 RESID 94 (K): -2.087 -0.171 -0.795 -0.120 -0.158 0.325 RESID 95 (R): -0.258 0.124 0.514 -0.021 0.065 0.013 RESID 96 (K): -0.220 -0.006 -0.020 -0.173 -0.089 0.261 RESID 97 (I): 0.043 -0.295 0.084 -1.256 -0.840 0.559 RESID 98 (E): 1.795 -0.106 1.588 0.598 -0.360 0.360 RESID 99 (S): 0.586 0.028 -1.191 -0.414 -0.483 0.479 RESID 100 (Q): 0.489 -0.041 -0.077 0.455 0.299 0.069 RESID 101 (G): -0.087 ----- -0.891 0.075 ----- 0.498 RESID 102 (Y): -1.922 0.234 -0.384 -1.038 -0.060 -0.504 RESID 103 (E): -2.157 0.165 -0.741 -0.002 0.536 -0.580 RESID 104 (V): -2.387 0.679 -1.189 -2.711 1.642 0.378 RESID 105 (R): -3.753 0.092 -1.315 -1.868 -0.982 -0.308 RESID 106 (K): -2.055 0.814 -0.937 -2.183 1.181 0.280 RESID 107 (V): -2.902 0.201 -1.060 -0.784 -0.225 0.472 RESID 108 (T): -2.123 0.248 0.000 0.328 -0.220 -0.225 RESID 109 (D): -1.117 0.110 -0.894 -1.006 1.665 -0.048 RESID 110 (D): -0.578 -0.276 -0.714 -0.290 -0.498 0.040 RESID 111 (E): -0.473 -0.112 0.986 0.226 -0.880 -0.326 RESID 112 (E): 1.928 -0.107 0.327 0.202 -0.184 -0.248 RESID 113 (A): -2.275 -0.189 -1.173 0.104 0.241 0.505 RESID 114 (L): -0.361 -0.153 -0.445 -0.104 -0.685 0.120 RESID 115 (K): 2.268 -0.283 0.843 1.157 0.347 0.165 RESID 116 (I): -0.119 -0.326 -0.410 1.307 -0.634 0.038 RESID 117 (V): -0.231 -0.633 -0.286 0.764 -0.038 0.019 RESID 118 (R): -0.218 -0.065 0.835 1.044 0.170 0.362 RESID 119 (E): 1.802 -0.121 0.842 0.744 0.236 0.473 RESID 120 (F): 0.853 0.134 -0.252 -3.758 -1.187 1.807 RESID 121 (M): -1.077 -0.034 0.660 1.270 1.770 0.196 RESID 122 (Q): 0.101 0.135 0.896 -0.609 -0.570 -0.055 RESID 123 (K): 2.727 -0.186 0.286 0.268 -0.139 0.706 RESID 124 (A): 0.697 -0.258 -0.684 -0.007 0.695 0.324 RESID 125 (G): -1.275 ----- -0.670 -0.588 ----- -0.064 RESID 126 (S): -1.420 -0.203 -0.624 -1.431 0.033 0.309 RESID 127 (L): 1.935 -0.105 -0.011 0.039 0.216 -0.089 RESID 128 (E): 0.559 -0.212 ----- -0.654 0.520 0.195 RESID 131 (H): 1.965 ----- ----- ----- ----- 0.729 DATA CS_STAT_INFO N RMS: 1.958 ppm Count: 122 Average Difference: 0.758 +/- 1.813 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 129 Average Difference: -0.037 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 1.088 ppm Count: 121 Average Difference: 0.408 +/- 1.013 ppm DATA CS_STAT_INFO CA RMS: 0.995 ppm Count: 124 Average Difference: 0.064 +/- 0.997 ppm DATA CS_STAT_INFO CB RMS: 1.027 ppm Count: 121 Average Difference: -0.108 +/- 1.026 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 123 Average Difference: -0.151 +/- 0.391 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (I): HA 4.826 4.826 4.345 0.481 RESID 3 (I): C 173.405 173.405 175.312 -1.907 RESID 3 (I): CA 59.556 59.556 60.343 -0.787 RESID 3 (I): CB 40.508 40.508 39.361 1.147 RESID 3 (I): H 8.444 8.444 8.455 -0.011 RESID 4 (L): N 127.785 127.785 126.735 1.050 RESID 4 (L): HA 5.459 5.459 5.282 0.177 RESID 4 (L): C 174.832 174.832 176.438 -1.606 RESID 4 (L): CA 53.341 53.341 53.164 0.177 RESID 4 (L): CB 45.313 45.313 43.455 1.858 RESID 4 (L): H 9.081 9.081 8.809 0.272 RESID 5 (I): N 123.010 123.010 124.698 -1.688 RESID 5 (I): HA 4.833 4.833 4.436 0.397 RESID 5 (I): C 173.357 173.357 174.864 -1.507 RESID 5 (I): CA 60.544 60.544 59.163 1.381 RESID 5 (I): CB 39.532 39.532 36.336 3.196 RESID 5 (I): H 8.765 8.765 8.162 0.603 RESID 6 (L): N 129.320 129.320 130.248 -0.928 RESID 6 (L): HA 5.346 5.346 5.146 0.200 RESID 6 (L): C 174.795 174.795 175.109 -0.314 RESID 6 (L): CA 53.000 53.000 53.141 -0.141 RESID 6 (L): CB 44.528 44.528 43.489 1.039 RESID 6 (L): H 9.235 9.235 8.444 0.791 RESID 7 (I): N 120.746 120.746 125.703 -4.957 RESID 7 (I): HA 5.181 5.181 4.569 0.612 RESID 7 (I): C 173.819 173.819 173.822 -0.003 RESID 7 (I): CA 58.215 58.215 60.285 -2.070 RESID 7 (I): CB 40.154 40.154 41.197 -1.043 RESID 7 (I): H 8.931 8.931 8.934 -0.003 RESID 8 (N): N 125.539 125.539 125.913 -0.374 RESID 8 (N): HA 5.902 5.902 5.894 0.008 RESID 8 (N): C 176.478 176.478 173.830 2.648 RESID 8 (N): CA 51.104 51.104 52.131 -1.027 RESID 8 (N): CB 42.582 42.582 42.130 0.452 RESID 8 (N): H 8.634 8.634 9.065 -0.431 RESID 9 (T): N 118.493 118.493 119.826 -1.333 RESID 9 (T): HA 4.739 4.739 4.904 -0.165 RESID 9 (T): C 170.114 170.114 174.256 -4.142 RESID 9 (T): CA 60.689 60.689 59.480 1.209 RESID 9 (T): CB 67.766 67.766 71.349 -3.583 RESID 9 (T): H 8.044 8.044 8.126 -0.082 RESID 10 (N): N 123.266 123.266 124.839 -1.573 RESID 10 (N): HA 4.967 4.967 4.860 0.107 RESID 10 (N): C 174.601 174.601 174.675 -0.074 RESID 10 (N): CA 51.844 51.844 53.808 -1.964 RESID 10 (N): CB 39.316 39.316 39.185 0.131 RESID 10 (N): H 8.440 8.440 8.566 -0.126 RESID 11 (N): N 120.920 120.920 119.661 1.259 RESID 11 (N): HA 4.693 4.693 4.969 -0.276 RESID 11 (N): C 174.333 174.333 174.750 -0.417 RESID 11 (N): CA 52.436 52.436 52.354 0.082 RESID 11 (N): CB 38.349 38.349 39.750 -1.401 RESID 11 (N): H 8.366 8.366 7.666 0.700 RESID 12 (D): N 126.315 126.315 124.068 2.247 RESID 12 (D): HA 4.273 4.273 4.310 -0.037 RESID 12 (D): C 178.089 178.089 176.935 1.154 RESID 12 (D): CA 57.608 57.608 57.364 0.244 RESID 12 (D): CB 41.161 41.161 40.819 0.342 RESID 12 (D): H 8.586 8.586 8.905 -0.319 RESID 13 (E): N 119.325 119.325 119.871 -0.546 RESID 13 (E): HA 4.026 4.026 4.055 -0.029 RESID 13 (E): C 178.893 178.893 178.576 0.317 RESID 13 (E): CA 59.006 59.006 59.101 -0.095 RESID 13 (E): CB 28.709 28.709 28.933 -0.224 RESID 13 (E): H 8.289 8.289 8.402 -0.113 RESID 14 (L): N 121.683 121.683 118.741 2.942 RESID 14 (L): HA 3.985 3.985 4.109 -0.124 RESID 14 (L): C 178.309 178.309 178.991 -0.682 RESID 14 (L): CA 57.261 57.261 57.118 0.143 RESID 14 (L): CB 40.105 40.105 40.755 -0.650 RESID 14 (L): H 7.577 7.577 7.699 -0.122 RESID 15 (I): N 119.483 119.483 119.331 0.152 RESID 15 (I): HA 3.219 3.219 3.576 -0.357 RESID 15 (I): C 177.138 177.138 177.850 -0.712 RESID 15 (I): CA 66.590 66.590 65.314 1.276 RESID 15 (I): CB 37.424 37.424 37.547 -0.123 RESID 15 (I): H 8.238 8.238 7.163 1.075 RESID 16 (K): N 117.596 117.596 118.887 -1.291 RESID 16 (K): HA 3.843 3.843 4.001 -0.158 RESID 16 (K): C 179.577 179.577 179.117 0.460 RESID 16 (K): CA 60.169 60.169 59.342 0.827 RESID 16 (K): CB 32.164 32.164 31.970 0.194 RESID 16 (K): H 7.604 7.604 7.543 0.061 RESID 17 (K): N 118.832 118.832 119.833 -1.001 RESID 17 (K): HA 3.992 3.992 4.093 -0.101 RESID 17 (K): C 179.380 179.380 179.016 0.364 RESID 17 (K): CA 59.840 59.840 59.407 0.433 RESID 17 (K): CB 33.065 33.065 32.534 0.531 RESID 17 (K): H 7.583 7.583 7.710 -0.127 RESID 18 (I): N 120.961 120.961 120.343 0.618 RESID 18 (I): HA 3.372 3.372 3.651 -0.279 RESID 18 (I): C 176.967 176.967 177.662 -0.695 RESID 18 (I): CA 65.474 65.474 65.010 0.464 RESID 18 (I): CB 37.556 37.556 37.639 -0.083 RESID 18 (I): H 8.785 8.785 8.181 0.604 RESID 19 (K): N 118.324 118.324 118.964 -0.640 RESID 19 (K): HA 3.680 3.680 3.924 -0.244 RESID 19 (K): C 177.746 177.746 178.844 -1.098 RESID 19 (K): CA 60.853 60.853 59.764 1.089 RESID 19 (K): CB 32.326 32.326 32.135 0.191 RESID 19 (K): H 8.532 8.532 7.938 0.594 RESID 20 (K): N 116.284 116.284 118.684 -2.400 RESID 20 (K): HA 4.087 4.087 4.168 -0.081 RESID 20 (K): C 178.406 178.406 179.102 -0.696 RESID 20 (K): CA 58.539 58.539 58.356 0.183 RESID 20 (K): CB 31.981 31.981 32.023 -0.042 RESID 20 (K): H 7.303 7.303 7.499 -0.196 RESID 21 (E): N 118.488 118.488 118.986 -0.498 RESID 21 (E): HA 3.963 3.963 4.078 -0.115 RESID 21 (E): C 179.088 179.088 179.460 -0.372 RESID 21 (E): CA 58.894 58.894 58.977 -0.083 RESID 21 (E): CB 29.434 29.434 29.589 -0.155 RESID 21 (E): H 7.665 7.665 7.919 -0.254 RESID 22 (V): N 109.032 109.032 112.539 -3.507 RESID 22 (V): HA 4.132 4.132 4.170 -0.038 RESID 22 (V): CA 62.799 62.799 63.291 -0.492 RESID 22 (V): CB 29.829 29.829 31.956 -2.127 RESID 22 (V): H 8.037 8.037 8.076 -0.039 RESID 24 (N): HA 4.717 4.717 4.594 0.123 RESID 24 (N): CA 58.808 58.808 55.307 3.501 RESID 24 (N): CB 38.171 38.171 38.478 -0.307 RESID 25 (Q): HA 4.646 4.646 4.532 0.114 RESID 25 (Q): C 175.692 175.692 176.376 -0.684 RESID 25 (Q): CB 29.018 29.018 28.588 0.430 RESID 26 (G): N 106.368 106.368 108.396 -2.028 RESID 26 (G): C 174.382 174.382 174.158 0.224 RESID 26 (G): CA 45.957 45.957 45.718 0.239 RESID 26 (G): H 8.020 8.020 7.645 0.375 RESID 27 (Y): N 119.082 119.082 119.375 -0.293 RESID 27 (Y): HA 4.433 4.433 4.526 -0.093 RESID 27 (Y): C 174.528 174.528 175.512 -0.984 RESID 27 (Y): CA 58.054 58.054 57.892 0.162 RESID 27 (Y): CB 39.005 39.005 39.077 -0.072 RESID 27 (Y): H 7.845 7.845 7.830 0.015 RESID 28 (Q): N 120.362 120.362 123.864 -3.502 RESID 28 (Q): HA 4.499 4.499 4.409 0.090 RESID 28 (Q): C 174.625 174.625 175.414 -0.789 RESID 28 (Q): CA 54.380 54.380 55.021 -0.641 RESID 28 (Q): CB 30.455 30.455 28.526 1.929 RESID 28 (Q): H 8.338 8.338 8.334 0.004 RESID 29 (V): N 123.482 123.482 124.960 -1.478 RESID 29 (V): HA 5.043 5.043 4.466 0.577 RESID 29 (V): C 175.820 175.820 176.145 -0.325 RESID 29 (V): CA 61.488 61.488 62.371 -0.883 RESID 29 (V): CB 32.473 32.473 32.284 0.189 RESID 29 (V): H 8.776 8.776 8.423 0.353 RESID 30 (R): N 127.787 127.787 128.205 -0.418 RESID 30 (R): HA 4.740 4.740 4.771 -0.031 RESID 30 (R): C 173.332 173.332 174.091 -0.759 RESID 30 (R): CA 53.788 53.788 53.096 0.692 RESID 30 (R): CB 32.391 32.391 33.946 -1.555 RESID 30 (R): H 9.135 9.135 9.129 0.006 RESID 31 (D): N 121.895 121.895 120.530 1.365 RESID 31 (D): HA 5.210 5.210 5.425 -0.215 RESID 31 (D): C 175.282 175.282 174.859 0.423 RESID 31 (D): CA 53.370 53.370 52.917 0.453 RESID 31 (D): CB 42.722 42.722 44.000 -1.278 RESID 31 (D): H 8.377 8.377 8.448 -0.071 RESID 32 (V): N 120.426 120.426 121.535 -1.109 RESID 32 (V): HA 4.248 4.248 4.309 -0.061 RESID 32 (V): C 174.114 174.114 174.912 -0.798 RESID 32 (V): CA 61.557 61.557 61.321 0.236 RESID 32 (V): CB 33.884 33.884 33.401 0.483 RESID 32 (V): H 8.441 8.441 8.375 0.066 RESID 33 (N): N 122.700 122.700 124.652 -1.952 RESID 33 (N): HA 4.977 4.977 4.747 0.230 RESID 33 (N): C 174.235 174.235 174.408 -0.173 RESID 33 (N): CA 53.396 53.396 53.368 0.028 RESID 33 (N): CB 40.869 40.869 40.086 0.783 RESID 33 (N): H 9.550 9.550 8.829 0.721 RESID 34 (D): N 114.885 114.885 118.534 -3.649 RESID 34 (D): HA 4.703 4.703 4.920 -0.217 RESID 34 (D): C 175.626 175.626 176.242 -0.616 RESID 34 (D): CA 53.483 53.483 53.389 0.094 RESID 34 (D): CB 42.396 42.396 43.926 -1.530 RESID 34 (D): H 7.616 7.616 7.893 -0.277 RESID 35 (S): N 114.381 114.381 118.039 -3.658 RESID 35 (S): HA 4.046 4.046 4.110 -0.064 RESID 35 (S): C 175.991 175.991 176.142 -0.151 RESID 35 (S): CA 61.446 61.446 62.066 -0.620 RESID 35 (S): CB 62.764 62.764 63.199 -0.435 RESID 35 (S): H 8.869 8.869 8.864 0.005 RESID 36 (D): N 124.695 124.695 120.036 4.659 RESID 36 (D): HA 4.519 4.519 4.480 0.039 RESID 36 (D): C 179.136 179.136 178.698 0.438 RESID 36 (D): CA 57.668 57.668 57.229 0.439 RESID 36 (D): CB 40.284 40.284 40.764 -0.479 RESID 36 (D): H 8.388 8.388 8.553 -0.165 RESID 37 (E): N 122.449 122.449 119.433 3.016 RESID 37 (E): HA 4.059 4.059 4.136 -0.077 RESID 37 (E): C 178.698 178.698 178.695 0.003 RESID 37 (E): CA 59.209 59.209 58.696 0.513 RESID 37 (E): CB 29.721 29.721 29.083 0.638 RESID 37 (E): H 9.009 9.009 8.603 0.406 RESID 38 (L): N 119.580 119.580 122.448 -2.868 RESID 38 (L): HA 3.911 3.911 3.926 -0.015 RESID 38 (L): C 177.649 177.649 178.627 -0.978 RESID 38 (L): CA 59.133 59.133 58.500 0.633 RESID 38 (L): CB 41.069 41.069 41.983 -0.914 RESID 38 (L): H 8.203 8.203 8.073 0.130 RESID 39 (K): N 118.404 118.404 117.839 0.565 RESID 39 (K): HA 3.841 3.841 3.955 -0.114 RESID 39 (K): C 179.577 179.577 179.071 0.506 RESID 39 (K): CA 59.866 59.866 59.998 -0.133 RESID 39 (K): CB 32.048 32.048 32.090 -0.042 RESID 39 (K): H 7.829 7.829 7.778 0.051 RESID 40 (K): N 119.271 119.271 118.871 0.400 RESID 40 (K): HA 4.022 4.022 4.096 -0.074 RESID 40 (K): C 179.577 179.577 179.193 0.384 RESID 40 (K): CA 59.590 59.590 59.302 0.288 RESID 40 (K): CB 32.400 32.400 32.217 0.183 RESID 40 (K): H 7.779 7.779 7.723 0.056 RESID 41 (E): N 119.647 119.647 119.147 0.500 RESID 41 (E): HA 4.263 4.263 4.213 0.050 RESID 41 (E): C 179.504 179.504 178.664 0.840 RESID 41 (E): CA 58.074 58.074 58.573 -0.499 RESID 41 (E): CB 28.246 28.246 29.552 -1.306 RESID 41 (E): H 8.721 8.721 8.021 0.700 RESID 42 (M): N 118.114 118.114 118.585 -0.471 RESID 42 (M): HA 4.383 4.383 4.280 0.103 RESID 42 (M): C 179.185 179.185 178.527 0.658 RESID 42 (M): CA 57.054 57.054 57.792 -0.738 RESID 42 (M): CB 31.254 31.254 31.908 -0.654 RESID 42 (M): H 8.779 8.779 8.419 0.360 RESID 43 (K): N 120.740 120.740 119.547 1.193 RESID 43 (K): HA 4.088 4.088 4.043 0.045 RESID 43 (K): C 178.187 178.187 178.875 -0.688 RESID 43 (K): CA 59.390 59.390 59.276 0.114 RESID 43 (K): CB 31.962 31.962 32.169 -0.207 RESID 43 (K): H 7.499 7.499 7.525 -0.026 RESID 44 (K): N 118.269 118.269 119.762 -1.493 RESID 44 (K): HA 4.061 4.061 4.218 -0.157 RESID 44 (K): C 179.601 179.601 179.341 0.260 RESID 44 (K): CA 59.500 59.500 58.970 0.530 RESID 44 (K): CB 32.070 32.070 31.987 0.083 RESID 44 (K): H 7.445 7.445 7.590 -0.145 RESID 45 (L): N 117.785 117.785 118.004 -0.219 RESID 45 (L): HA 4.148 4.148 4.155 -0.007 RESID 45 (L): C 178.357 178.357 179.697 -1.340 RESID 45 (L): CA 57.187 57.187 57.911 -0.724 RESID 45 (L): CB 41.773 41.773 41.617 0.156 RESID 45 (L): H 8.161 8.161 7.894 0.267 RESID 46 (A): N 118.538 118.538 120.343 -1.805 RESID 46 (A): HA 4.252 4.252 4.534 -0.282 RESID 46 (A): C 178.893 178.893 178.915 -0.022 RESID 46 (A): CA 53.672 53.672 53.841 -0.169 RESID 46 (A): CB 18.882 18.882 18.902 -0.021 RESID 46 (A): H 7.637 7.637 7.907 -0.270 RESID 47 (E): N 115.492 115.492 118.592 -3.100 RESID 47 (E): HA 4.250 4.250 4.289 -0.039 RESID 47 (E): C 176.478 176.478 177.135 -0.657 RESID 47 (E): CA 56.931 56.931 57.835 -0.904 RESID 47 (E): CB 30.417 30.417 30.591 -0.174 RESID 47 (E): H 7.713 7.713 8.116 -0.403 RESID 48 (E): N 120.573 120.573 120.971 -0.398 RESID 48 (E): HA 4.373 4.373 4.369 0.004 RESID 48 (E): C 173.624 173.624 175.796 -2.172 RESID 48 (E): CA 56.021 56.021 55.458 0.563 RESID 48 (E): CB 29.910 29.910 29.074 0.836 RESID 48 (E): H 7.748 7.748 8.054 -0.306 RESID 49 (K): N 124.420 124.420 122.242 2.178 RESID 49 (K): HA 4.318 4.318 4.324 -0.006 RESID 49 (K): C 176.843 176.843 176.025 0.818 RESID 49 (K): CA 56.517 56.517 56.403 0.114 RESID 49 (K): CB 32.462 32.462 32.616 -0.154 RESID 49 (K): H 8.607 8.607 7.675 0.932 RESID 50 (N): N 117.993 117.993 117.598 0.395 RESID 50 (N): HA 4.624 4.624 4.553 0.071 RESID 50 (N): C 176.454 176.454 175.932 0.522 RESID 50 (N): CA 53.555 53.555 53.908 -0.353 RESID 50 (N): CB 39.036 39.036 39.199 -0.163 RESID 50 (N): H 8.723 8.723 7.801 0.922 RESID 51 (F): N 120.700 120.700 122.059 -1.359 RESID 51 (F): HA 4.758 4.758 4.447 0.311 RESID 51 (F): CA 57.935 57.935 59.778 -1.843 RESID 51 (F): CB 38.975 38.975 39.580 -0.605 RESID 51 (F): H 8.341 8.341 8.856 -0.515 RESID 52 (E): HA 4.258 4.258 3.974 0.284 RESID 52 (E): C 173.600 173.600 175.417 -1.817 RESID 52 (E): CA 56.254 56.254 57.324 -1.070 RESID 52 (E): CB 33.459 33.459 29.604 3.856 RESID 53 (K): N 119.964 119.964 122.638 -2.674 RESID 53 (K): HA 4.689 4.689 4.228 0.461 RESID 53 (K): C 174.430 174.430 175.550 -1.120 RESID 53 (K): CA 55.356 55.356 54.842 0.514 RESID 53 (K): CB 31.445 31.445 32.578 -1.133 RESID 53 (K): H 7.962 7.962 8.363 -0.401 RESID 54 (I): N 124.730 124.730 123.131 1.599 RESID 54 (I): HA 4.846 4.846 4.718 0.128 RESID 54 (I): C 173.089 173.089 174.872 -1.783 RESID 54 (I): CA 59.264 59.264 58.624 0.640 RESID 54 (I): CB 41.953 41.953 38.790 3.163 RESID 54 (I): H 8.804 8.804 7.990 0.814 RESID 55 (L): N 130.086 130.086 129.001 1.085 RESID 55 (L): HA 5.641 5.641 4.977 0.664 RESID 55 (L): C 174.430 174.430 174.919 -0.489 RESID 55 (L): CA 53.502 53.502 53.617 -0.115 RESID 55 (L): CB 45.202 45.202 44.484 0.718 RESID 55 (L): H 9.103 9.103 8.467 0.636 RESID 56 (I): N 125.983 125.983 126.834 -0.851 RESID 56 (I): HA 5.057 5.057 4.973 0.084 RESID 56 (I): C 174.089 174.089 175.322 -1.233 RESID 56 (I): CA 59.110 59.110 58.653 0.457 RESID 56 (I): CB 39.823 39.823 38.412 1.411 RESID 56 (I): H 9.182 9.182 8.418 0.764 RESID 57 (I): N 127.241 127.241 128.030 -0.789 RESID 57 (I): HA 4.912 4.912 5.281 -0.369 RESID 57 (I): C 174.869 174.869 175.175 -0.306 RESID 57 (I): CA 59.255 59.255 59.797 -0.542 RESID 57 (I): CB 38.951 38.951 40.941 -1.990 RESID 57 (I): H 8.541 8.541 8.869 -0.328 RESID 58 (S): N 119.270 119.270 118.001 1.269 RESID 58 (S): HA 5.007 5.007 5.069 -0.062 RESID 58 (S): C 174.211 174.211 173.738 0.473 RESID 58 (S): CA 56.727 56.727 55.843 0.884 RESID 58 (S): CB 66.615 66.615 65.468 1.147 RESID 58 (S): H 8.810 8.810 8.570 0.240 RESID 59 (N): N 122.382 122.382 122.242 0.140 RESID 59 (N): HA 4.711 4.711 5.329 -0.618 RESID 59 (N): C 174.795 174.795 174.808 -0.013 RESID 59 (N): CA 52.507 52.507 54.542 -2.035 RESID 59 (N): CB 38.962 38.962 40.042 -1.080 RESID 59 (N): H 8.794 8.794 9.021 -0.227 RESID 60 (D): N 119.744 119.744 119.116 0.628 RESID 60 (D): HA 4.863 4.863 4.804 0.059 RESID 60 (D): C 176.015 176.015 176.670 -0.655 RESID 60 (D): CA 53.097 53.097 52.651 0.446 RESID 60 (D): CB 42.949 42.949 42.599 0.350 RESID 60 (D): H 7.857 7.857 7.661 0.196 RESID 61 (K): N 125.818 125.818 126.333 -0.515 RESID 61 (K): HA 3.722 3.722 4.085 -0.363 RESID 61 (K): C 177.673 177.673 178.215 -0.542 RESID 61 (K): CA 59.632 59.632 59.626 0.006 RESID 61 (K): CB 31.518 31.518 32.288 -0.770 RESID 61 (K): H 8.904 8.904 8.650 0.254 RESID 62 (Q): N 118.918 118.918 119.924 -1.006 RESID 62 (Q): HA 4.105 4.105 4.225 -0.120 RESID 62 (Q): C 178.747 178.747 177.885 0.862 RESID 62 (Q): CA 58.301 58.301 58.604 -0.303 RESID 62 (Q): CB 27.448 27.448 27.858 -0.410 RESID 62 (Q): H 8.434 8.434 7.769 0.665 RESID 63 (L): N 120.071 120.071 120.584 -0.513 RESID 63 (L): HA 4.134 4.134 3.949 0.185 RESID 63 (L): C 178.552 178.552 178.976 -0.424 RESID 63 (L): CA 56.643 56.643 57.985 -1.342 RESID 63 (L): CB 40.894 40.894 41.659 -0.765 RESID 63 (L): H 7.671 7.671 8.256 -0.585 RESID 64 (L): N 117.705 117.705 119.511 -1.806 RESID 64 (L): HA 3.907 3.907 3.845 0.062 RESID 64 (L): C 172.526 172.526 178.462 -5.936 RESID 64 (L): CA 57.778 57.778 58.423 -0.645 RESID 64 (L): CB 41.350 41.350 41.838 -0.488 RESID 64 (L): H 7.626 7.626 7.780 -0.154 RESID 65 (K): N 118.311 118.311 119.126 -0.815 RESID 65 (K): HA 3.794 3.794 3.848 -0.054 RESID 65 (K): C 178.479 178.479 179.038 -0.559 RESID 65 (K): CA 60.226 60.226 60.151 0.075 RESID 65 (K): CB 32.266 32.266 32.190 0.076 RESID 65 (K): H 8.038 8.038 7.797 0.241 RESID 66 (E): N 119.362 119.362 118.261 1.101 RESID 66 (E): HA 4.026 4.026 4.073 -0.047 RESID 66 (E): C 178.893 178.893 179.256 -0.363 RESID 66 (E): CA 59.119 59.119 58.488 0.631 RESID 66 (E): CB 29.262 29.262 29.141 0.121 RESID 66 (E): H 7.803 7.803 7.767 0.036 RESID 67 (M): N 118.398 118.398 120.864 -2.466 RESID 67 (M): HA 3.948 3.948 4.120 -0.172 RESID 67 (M): C 177.527 177.527 178.530 -1.003 RESID 67 (M): CA 59.963 59.963 58.416 1.546 RESID 67 (M): CB 33.443 33.443 32.527 0.916 RESID 67 (M): H 8.394 8.394 8.277 0.117 RESID 68 (L): N 118.269 118.269 118.120 0.149 RESID 68 (L): HA 3.779 3.779 3.778 0.001 RESID 68 (L): C 178.869 178.869 179.398 -0.529 RESID 68 (L): CA 57.941 57.941 57.578 0.363 RESID 68 (L): CB 40.875 40.875 41.043 -0.168 RESID 68 (L): H 8.471 8.471 7.991 0.480 RESID 69 (E): N 118.681 118.681 119.762 -1.081 RESID 69 (E): HA 4.055 4.055 4.092 -0.037 RESID 69 (E): C 179.063 179.063 179.346 -0.283 RESID 69 (E): CA 59.424 59.424 59.460 -0.036 RESID 69 (E): CB 29.140 29.140 29.662 -0.522 RESID 69 (E): H 7.627 7.627 7.943 -0.316 RESID 70 (L): N 119.503 119.503 119.936 -0.433 RESID 70 (L): HA 4.161 4.161 4.089 0.072 RESID 70 (L): C 179.699 179.699 179.080 0.619 RESID 70 (L): CA 57.774 57.774 57.504 0.270 RESID 70 (L): CB 41.944 41.944 42.024 -0.080 RESID 70 (L): H 7.717 7.717 7.764 -0.047 RESID 71 (I): N 116.791 116.791 119.647 -2.856 RESID 71 (I): HA 3.737 3.737 3.630 0.107 RESID 71 (I): C 178.357 178.357 177.997 0.360 RESID 71 (I): CA 64.242 64.242 65.402 -1.160 RESID 71 (I): CB 37.901 37.901 37.563 0.338 RESID 71 (I): H 8.598 8.598 8.371 0.227 RESID 72 (S): N 116.517 116.517 115.222 1.295 RESID 72 (S): HA 4.365 4.365 4.264 0.101 RESID 72 (S): C 176.845 176.845 176.025 0.820 RESID 72 (S): CA 61.365 61.365 61.244 0.121 RESID 72 (S): CB 62.780 62.780 63.011 -0.231 RESID 72 (S): H 8.023 8.023 8.004 0.019 RESID 73 (K): N 120.731 120.731 119.632 1.099 RESID 73 (K): HA 4.291 4.291 4.122 0.169 RESID 73 (K): C 177.771 177.771 178.481 -0.710 RESID 73 (K): CA 57.476 57.476 58.228 -0.752 RESID 73 (K): CB 32.146 32.146 32.396 -0.250 RESID 73 (K): H 7.723 7.723 7.358 0.365 RESID 74 (L): N 117.572 117.572 117.624 -0.052 RESID 74 (L): HA 4.227 4.227 3.952 0.275 RESID 74 (L): C 177.332 177.332 177.431 -0.099 RESID 74 (L): CA 55.199 55.199 55.490 -0.291 RESID 74 (L): CB 41.486 41.486 42.240 -0.754 RESID 74 (L): H 7.609 7.609 7.524 0.085 RESID 75 (G): N 105.991 105.991 105.865 0.126 RESID 75 (G): C 174.771 174.771 174.070 0.701 RESID 75 (G): CA 45.842 45.842 45.024 0.818 RESID 75 (G): H 7.925 7.925 7.742 0.183 RESID 76 (Y): N 118.452 118.452 118.394 0.058 RESID 76 (Y): HA 4.778 4.778 4.716 0.062 RESID 76 (Y): C 175.234 175.234 175.161 0.073 RESID 76 (Y): CA 55.504 55.504 56.057 -0.553 RESID 76 (Y): CB 37.962 37.962 40.814 -2.852 RESID 76 (Y): H 7.366 7.366 7.455 -0.089 RESID 77 (K): N 122.866 122.866 122.814 0.052 RESID 77 (K): HA 4.548 4.548 4.444 0.104 RESID 77 (K): C 174.138 174.138 175.390 -1.252 RESID 77 (K): CA 55.070 55.070 55.720 -0.650 RESID 77 (K): CB 32.217 32.217 32.679 -0.462 RESID 77 (K): H 8.290 8.290 8.863 -0.573 RESID 78 (V): N 124.071 124.071 126.093 -2.022 RESID 78 (V): HA 5.166 5.166 5.008 0.158 RESID 78 (V): C 174.162 174.162 174.647 -0.485 RESID 78 (V): CA 60.229 60.229 60.722 -0.493 RESID 78 (V): CB 34.355 34.355 33.392 0.963 RESID 78 (V): H 7.830 7.830 8.441 -0.611 RESID 79 (F): N 126.174 126.174 125.833 0.341 RESID 79 (F): HA 4.567 4.567 4.643 -0.076 RESID 79 (F): C 173.357 173.357 173.868 -0.511 RESID 79 (F): CA 55.953 55.953 56.622 -0.669 RESID 79 (F): CB 40.184 40.184 40.847 -0.663 RESID 79 (F): H 8.374 8.374 8.396 -0.022 RESID 80 (L): N 123.959 123.959 125.987 -2.028 RESID 80 (L): HA 5.546 5.546 5.227 0.319 RESID 80 (L): C 173.503 173.503 174.284 -0.781 RESID 80 (L): CA 53.998 53.998 52.800 1.198 RESID 80 (L): CB 45.667 45.667 45.670 -0.003 RESID 80 (L): H 8.601 8.601 8.945 -0.344 RESID 81 (L): N 126.694 126.694 128.200 -1.506 RESID 81 (L): HA 5.269 5.269 4.929 0.340 RESID 81 (L): C 173.649 173.649 174.311 -0.662 RESID 81 (L): CA 53.064 53.064 53.551 -0.487 RESID 81 (L): CB 45.777 45.777 45.107 0.670 RESID 81 (L): H 9.063 9.063 8.711 0.352 RESID 82 (L): N 124.888 124.888 128.162 -3.274 RESID 82 (L): HA 4.911 4.911 4.743 0.168 RESID 82 (L): C 174.479 174.479 174.921 -0.442 RESID 82 (L): CA 53.135 53.135 53.876 -0.741 RESID 82 (L): CB 44.222 44.222 43.120 1.102 RESID 82 (L): H 8.864 8.864 8.869 -0.005 RESID 83 (Q): N 122.153 122.153 125.893 -3.740 RESID 83 (Q): HA 5.260 5.260 5.157 0.103 RESID 83 (Q): C 174.333 174.333 174.340 -0.007 RESID 83 (Q): CA 54.586 54.586 54.543 0.043 RESID 83 (Q): CB 29.870 29.870 30.392 -0.522 RESID 83 (Q): H 8.437 8.437 8.667 -0.230 RESID 84 (D): N 124.451 124.451 125.719 -1.268 RESID 84 (D): HA 4.502 4.502 4.849 -0.347 RESID 84 (D): C 174.308 174.308 175.232 -0.924 RESID 84 (D): CA 54.015 54.015 53.772 0.243 RESID 84 (D): CB 43.771 43.771 44.068 -0.297 RESID 84 (D): H 8.205 8.205 8.380 -0.175 RESID 85 (Q): N 120.202 120.202 121.577 -1.375 RESID 85 (Q): HA 4.334 4.334 4.250 0.084 RESID 85 (Q): C 175.431 175.431 176.472 -1.041 RESID 85 (Q): CA 56.595 56.595 56.544 0.051 RESID 85 (Q): CB 29.334 29.334 29.292 0.042 RESID 85 (Q): H 8.617 8.617 8.598 0.019 RESID 86 (D): N 120.508 120.508 122.369 -1.861 RESID 86 (D): HA 4.685 4.685 4.747 -0.062 RESID 86 (D): C 175.747 175.747 175.931 -0.184 RESID 86 (D): CA 53.512 53.512 54.032 -0.520 RESID 86 (D): CB 40.957 40.957 39.404 1.553 RESID 86 (D): H 8.691 8.691 7.984 0.707 RESID 87 (E): N 123.604 123.604 121.059 2.545 RESID 87 (E): HA 4.035 4.035 3.907 0.128 RESID 87 (E): C 177.771 177.771 177.449 0.322 RESID 87 (E): CA 58.522 58.522 59.582 -1.060 RESID 87 (E): CB 29.575 29.575 29.720 -0.145 RESID 87 (E): H 8.642 8.642 7.770 0.872 RESID 88 (N): N 118.838 118.838 117.799 1.039 RESID 88 (N): HA 4.561 4.561 4.460 0.101 RESID 88 (N): C 177.089 177.089 177.732 -0.643 RESID 88 (N): CA 55.642 55.642 56.256 -0.614 RESID 88 (N): CB 38.166 38.166 37.453 0.713 RESID 88 (N): H 8.527 8.527 8.540 -0.013 RESID 89 (E): N 120.947 120.947 120.716 0.231 RESID 89 (E): HA 4.147 4.147 4.362 -0.215 RESID 89 (E): C 178.357 178.357 179.105 -0.748 RESID 89 (E): CA 58.251 58.251 58.148 0.103 RESID 89 (E): CB 29.244 29.244 29.435 -0.191 RESID 89 (E): H 8.221 8.221 7.721 0.500 RESID 90 (L): N 119.582 119.582 120.734 -1.152 RESID 90 (L): HA 4.205 4.205 4.184 0.021 RESID 90 (L): C 177.917 177.917 178.903 -0.986 RESID 90 (L): CA 56.944 56.944 57.761 -0.817 RESID 90 (L): CB 42.456 42.456 41.960 0.496 RESID 90 (L): H 8.047 8.047 8.479 -0.432 RESID 91 (E): N 119.029 119.029 119.611 -0.582 RESID 91 (E): HA 4.073 4.073 4.031 0.042 RESID 91 (E): C 178.284 178.284 178.755 -0.471 RESID 91 (E): CA 59.129 59.129 59.674 -0.545 RESID 91 (E): CB 28.970 28.970 29.243 -0.273 RESID 91 (E): H 7.940 7.940 8.095 -0.155 RESID 92 (E): N 118.667 118.667 120.110 -1.443 RESID 92 (E): HA 4.032 4.032 4.032 -0.000 RESID 92 (E): C 178.103 178.103 179.168 -1.065 RESID 92 (E): CA 59.252 59.252 59.128 0.124 RESID 92 (E): CB 28.932 28.932 29.611 -0.679 RESID 92 (E): H 8.088 8.088 7.566 0.522 RESID 93 (F): N 120.118 120.118 120.065 0.053 RESID 93 (F): HA 4.340 4.340 4.161 0.179 RESID 93 (F): C 176.894 176.894 177.113 -0.219 RESID 93 (F): CA 60.445 60.445 60.950 -0.505 RESID 93 (F): CB 38.987 38.987 39.362 -0.375 RESID 93 (F): H 8.103 8.103 8.401 -0.298 RESID 94 (K): N 118.941 118.941 119.438 -0.497 RESID 94 (K): HA 3.617 3.617 3.864 -0.247 RESID 94 (K): C 177.600 177.600 178.926 -1.326 RESID 94 (K): CA 60.076 60.076 59.780 0.296 RESID 94 (K): CB 32.465 32.465 32.410 0.055 RESID 94 (K): H 8.606 8.606 8.212 0.394 RESID 95 (R): N 117.194 117.194 117.709 -0.515 RESID 95 (R): HA 4.150 4.150 4.052 0.098 RESID 95 (R): C 179.404 179.404 179.157 0.247 RESID 95 (R): CA 59.103 59.103 59.264 -0.161 RESID 95 (R): CB 29.819 29.819 30.096 -0.277 RESID 95 (R): H 8.159 8.159 7.951 0.208 RESID 96 (K): N 119.582 119.582 119.517 0.065 RESID 96 (K): HA 4.065 4.065 3.987 0.078 RESID 96 (K): C 179.034 179.034 178.912 0.122 RESID 96 (K): CA 58.934 58.934 59.300 -0.366 RESID 96 (K): CB 32.069 32.069 32.151 -0.082 RESID 96 (K): H 7.786 7.786 7.609 0.177 RESID 97 (I): N 118.550 118.550 117.949 0.601 RESID 97 (I): HA 3.938 3.938 4.243 -0.305 RESID 97 (I): C 178.284 178.284 177.958 0.326 RESID 97 (I): CA 62.569 62.569 63.653 -1.084 RESID 97 (I): CB 37.206 37.206 38.214 -1.008 RESID 97 (I): H 7.831 7.831 7.380 0.451 RESID 98 (E): N 121.984 121.984 121.652 0.332 RESID 98 (E): HA 4.336 4.336 4.356 -0.020 RESID 98 (E): C 180.040 180.040 179.212 0.828 RESID 98 (E): CA 58.950 58.950 58.976 -0.026 RESID 98 (E): CB 29.435 29.435 29.415 0.020 RESID 98 (E): H 8.670 8.670 8.383 0.287 RESID 99 (S): N 115.499 115.499 116.539 -1.040 RESID 99 (S): HA 4.343 4.343 4.307 0.036 RESID 99 (S): C 174.820 174.820 175.661 -0.841 RESID 99 (S): CA 60.410 60.410 60.557 -0.147 RESID 99 (S): CB 62.680 62.680 62.984 -0.304 RESID 99 (S): H 8.099 8.099 7.957 0.142 RESID 100 (Q): N 119.301 119.301 118.756 0.545 RESID 100 (Q): HA 4.310 4.310 4.175 0.135 RESID 100 (Q): C 175.857 175.857 175.846 0.011 RESID 100 (Q): CA 55.926 55.926 55.246 0.680 RESID 100 (Q): CB 29.212 29.212 28.328 0.884 RESID 100 (Q): H 7.623 7.623 7.518 0.105 RESID 101 (G): N 105.765 105.765 106.378 -0.613 RESID 101 (G): C 173.748 173.748 174.640 -0.892 RESID 101 (G): CA 45.203 45.203 45.298 -0.095 RESID 101 (G): H 7.945 7.945 7.401 0.544 RESID 102 (Y): N 117.993 117.993 118.236 -0.243 RESID 102 (Y): HA 4.672 4.672 4.405 0.267 RESID 102 (Y): C 174.747 174.747 175.489 -0.742 RESID 102 (Y): CA 56.254 56.254 56.307 -0.053 RESID 102 (Y): CB 39.048 39.048 39.169 -0.121 RESID 102 (Y): H 6.890 6.890 7.196 -0.306 RESID 103 (E): N 122.864 122.864 124.563 -1.699 RESID 103 (E): HA 4.507 4.507 4.387 0.120 RESID 103 (E): C 174.162 174.162 174.951 -0.789 RESID 103 (E): CA 56.384 56.384 56.007 0.377 RESID 103 (E): CB 30.371 30.371 29.178 1.193 RESID 103 (E): H 8.318 8.318 8.515 -0.197 RESID 104 (V): N 124.342 124.342 126.812 -2.470 RESID 104 (V): HA 5.228 5.228 4.548 0.680 RESID 104 (V): C 174.235 174.235 175.432 -1.197 RESID 104 (V): CA 59.280 59.280 61.267 -1.987 RESID 104 (V): CB 34.167 34.167 32.673 1.494 RESID 104 (V): H 8.651 8.651 8.159 0.492 RESID 105 (R): N 124.856 124.856 129.103 -4.247 RESID 105 (R): HA 4.915 4.915 4.754 0.161 RESID 105 (R): C 173.917 173.917 175.345 -1.428 RESID 105 (R): CA 52.465 52.465 54.270 -1.805 RESID 105 (R): CB 32.955 32.955 33.218 -0.263 RESID 105 (R): H 8.705 8.705 8.815 -0.110 RESID 106 (K): N 121.499 121.499 124.730 -3.231 RESID 106 (K): HA 5.578 5.578 4.932 0.646 RESID 106 (K): C 174.820 174.820 175.514 -0.694 RESID 106 (K): CA 53.868 53.868 56.039 -2.171 RESID 106 (K): CB 35.299 35.299 33.980 1.319 RESID 106 (K): H 8.807 8.807 8.561 0.246 RESID 107 (V): N 118.792 118.792 121.883 -3.091 RESID 107 (V): HA 4.615 4.615 4.569 0.046 RESID 107 (V): C 173.332 173.332 174.364 -1.032 RESID 107 (V): CA 60.222 60.222 60.367 -0.145 RESID 107 (V): CB 35.234 35.234 36.343 -1.109 RESID 107 (V): H 8.555 8.555 8.521 0.034 RESID 108 (T): N 114.072 114.072 117.015 -2.943 RESID 108 (T): HA 4.781 4.781 4.589 0.192 RESID 108 (T): C 174.625 174.625 174.492 0.133 RESID 108 (T): CA 62.221 62.221 62.059 0.162 RESID 108 (T): CB 69.975 69.975 69.822 0.153 RESID 108 (T): H 8.604 8.604 8.466 0.138 RESID 109 (D): N 122.574 122.574 123.299 -0.725 RESID 109 (D): HA 4.738 4.738 4.790 -0.052 RESID 109 (D): C 175.796 175.796 176.707 -0.911 RESID 109 (D): CA 53.849 53.849 54.236 -0.387 RESID 109 (D): CB 43.688 43.688 42.743 0.945 RESID 109 (D): H 8.036 8.036 7.897 0.139 RESID 110 (D): N 122.852 122.852 123.109 -0.257 RESID 110 (D): HA 4.095 4.095 4.375 -0.280 RESID 110 (D): C 177.527 177.527 178.078 -0.551 RESID 110 (D): CA 57.388 57.388 57.794 -0.406 RESID 110 (D): CB 40.301 40.301 40.864 -0.563 RESID 110 (D): H 8.696 8.696 8.786 -0.090 RESID 111 (E): N 119.144 119.144 118.999 0.145 RESID 111 (E): HA 3.988 3.988 4.090 -0.102 RESID 111 (E): C 179.942 179.942 178.831 1.111 RESID 111 (E): CA 59.357 59.357 59.024 0.333 RESID 111 (E): CB 28.496 28.496 29.463 -0.967 RESID 111 (E): H 8.213 8.213 8.485 -0.272 RESID 112 (E): N 121.400 121.400 119.817 1.583 RESID 112 (E): HA 3.997 3.997 4.087 -0.090 RESID 112 (E): C 178.430 178.430 178.114 0.316 RESID 112 (E): CA 58.749 58.749 58.850 -0.101 RESID 112 (E): CB 29.194 29.194 29.029 0.165 RESID 112 (E): H 8.234 8.234 8.372 -0.138 RESID 113 (A): N 120.316 120.316 121.995 -1.679 RESID 113 (A): HA 3.800 3.800 4.055 -0.255 RESID 113 (A): C 178.430 178.430 179.879 -1.449 RESID 113 (A): CA 55.382 55.382 55.036 0.346 RESID 113 (A): CB 18.602 18.602 18.138 0.464 RESID 113 (A): H 8.118 8.118 7.698 0.420 RESID 114 (L): N 116.901 116.901 116.549 0.352 RESID 114 (L): HA 3.713 3.713 3.855 -0.142 RESID 114 (L): C 178.431 178.431 179.224 -0.793 RESID 114 (L): CA 57.675 57.675 57.576 0.099 RESID 114 (L): CB 40.936 40.936 41.522 -0.586 RESID 114 (L): H 7.743 7.743 7.676 0.067 RESID 115 (K): N 119.066 119.066 117.657 1.409 RESID 115 (K): HA 3.800 3.800 4.022 -0.222 RESID 115 (K): C 179.404 179.404 179.131 0.273 RESID 115 (K): CA 59.883 59.883 59.003 0.880 RESID 115 (K): CB 32.178 32.178 32.344 -0.166 RESID 115 (K): H 7.617 7.617 7.452 0.165 RESID 116 (I): N 120.613 120.613 120.213 0.400 RESID 116 (I): HA 3.460 3.460 3.913 -0.453 RESID 116 (I): C 177.016 177.016 177.813 -0.797 RESID 116 (I): CA 64.122 64.122 62.053 2.069 RESID 116 (I): CB 36.323 36.323 36.559 -0.236 RESID 116 (I): H 8.004 8.004 7.788 0.216 RESID 117 (V): N 120.234 120.234 120.157 0.077 RESID 117 (V): HA 3.260 3.260 3.756 -0.496 RESID 117 (V): C 177.746 177.746 177.635 0.111 RESID 117 (V): CA 67.505 67.505 67.307 0.198 RESID 117 (V): CB 30.753 30.753 30.874 -0.121 RESID 117 (V): H 8.121 8.121 7.929 0.192 RESID 118 (R): N 118.415 118.415 118.591 -0.176 RESID 118 (R): HA 3.893 3.893 3.867 0.026 RESID 118 (R): C 178.966 178.966 178.423 0.543 RESID 118 (R): CA 60.169 60.169 59.858 0.310 RESID 118 (R): CB 29.702 29.702 29.680 0.022 RESID 118 (R): H 8.026 8.026 7.630 0.396 RESID 119 (E): N 122.419 122.419 119.809 2.610 RESID 119 (E): HA 4.027 4.027 3.883 0.144 RESID 119 (E): C 179.429 179.429 178.682 0.747 RESID 119 (E): CA 59.530 59.530 59.261 0.269 RESID 119 (E): CB 28.961 28.961 29.061 -0.100 RESID 119 (E): H 7.918 7.918 7.411 0.507 RESID 120 (F): N 119.597 119.597 118.502 1.095 RESID 120 (F): HA 4.022 4.022 3.783 0.239 RESID 120 (F): C 177.698 177.698 177.907 -0.209 RESID 120 (F): CA 56.868 56.868 60.701 -3.833 RESID 120 (F): CB 36.753 36.753 38.207 -1.454 RESID 120 (F): H 8.826 8.826 7.188 1.638 RESID 121 (M): N 116.596 116.596 117.013 -0.417 RESID 121 (M): HA 3.931 3.931 3.646 0.285 RESID 121 (M): C 179.577 179.577 178.395 1.182 RESID 121 (M): CA 59.785 59.785 59.136 0.649 RESID 121 (M): CB 33.643 33.643 31.839 1.804 RESID 121 (M): H 8.317 8.317 7.952 0.365 RESID 122 (Q): N 120.565 120.565 119.824 0.741 RESID 122 (Q): HA 4.135 4.135 3.949 0.186 RESID 122 (Q): C 178.893 178.893 178.221 0.672 RESID 122 (Q): CA 58.745 58.745 59.073 -0.328 RESID 122 (Q): CB 28.020 28.020 28.584 -0.564 RESID 122 (Q): H 8.054 8.054 7.804 0.250 RESID 123 (K): N 121.605 121.605 119.718 1.887 RESID 123 (K): HA 4.025 4.025 4.021 0.004 RESID 123 (K): C 179.307 179.307 178.808 0.499 RESID 123 (K): CA 59.243 59.243 59.146 0.097 RESID 123 (K): CB 32.306 32.306 32.245 0.062 RESID 123 (K): H 8.400 8.400 8.092 0.308 RESID 124 (A): N 121.873 121.873 120.951 0.922 RESID 124 (A): HA 4.144 4.144 4.066 0.078 RESID 124 (A): C 179.112 179.112 179.273 -0.161 RESID 124 (A): CA 54.652 54.652 54.725 -0.073 RESID 124 (A): CB 18.934 18.934 18.168 0.766 RESID 124 (A): H 8.601 8.601 7.705 0.896 RESID 125 (G): N 104.755 104.755 105.509 -0.754 RESID 125 (G): C 175.553 175.553 175.689 -0.136 RESID 125 (G): CA 46.291 46.291 46.673 -0.382 RESID 125 (G): H 7.949 7.949 7.972 -0.023 RESID 126 (S): N 116.080 116.080 117.946 -1.866 RESID 126 (S): HA 4.447 4.447 4.172 0.275 RESID 126 (S): C 175.504 175.504 176.193 -0.689 RESID 126 (S): CA 59.965 59.965 61.949 -1.984 RESID 126 (S): CB 63.460 63.460 63.016 0.444 RESID 126 (S): H 7.861 7.861 7.370 0.491 RESID 127 (L): N 122.372 122.372 121.168 1.204 RESID 127 (L): HA 4.282 4.282 3.862 0.420 RESID 127 (L): C 177.990 177.990 177.946 0.044 RESID 127 (L): CA 56.217 56.217 57.311 -1.094 RESID 127 (L): CB 42.073 42.073 41.900 0.173 RESID 127 (L): H 7.882 7.882 7.473 0.409 RESID 128 (E): N 119.775 119.775 113.661 6.114 RESID 128 (E): HA 3.908 3.908 4.368 -0.460 RESID 128 (E): CA 57.611 57.611 55.973 1.638 RESID 128 (E): CB 29.830 29.830 29.570 0.260 RESID 128 (E): H 8.084 8.084 7.555 0.529 RESID 131 (H): N 125.272 125.272 126.341 -1.069 RESID 131 (H): H 8.059 8.059 8.897 -0.838 N HA C CA CB H RESID 4 (L): 1.050 0.177 -1.606 0.177 1.858 0.272 RESID 5 (I): -1.688 0.397 -1.507 1.381 3.196 0.603 RESID 6 (L): -0.928 0.200 -0.314 -0.141 1.039 0.791 RESID 7 (I): -4.957 0.612 -0.003 -2.070 -1.043 -0.003 RESID 8 (N): -0.374 0.008 2.648 -1.027 0.452 -0.431 RESID 9 (T): -1.333 -0.165 -4.142 1.209 -3.583 -0.082 RESID 10 (N): -1.573 0.107 -0.074 -1.964 0.131 -0.126 RESID 11 (N): 1.259 -0.276 -0.417 0.082 -1.401 0.700 RESID 12 (D): 2.247 -0.037 1.154 0.244 0.342 -0.319 RESID 13 (E): -0.546 -0.029 0.317 -0.095 -0.224 -0.113 RESID 14 (L): 2.942 -0.124 -0.682 0.143 -0.650 -0.122 RESID 15 (I): 0.152 -0.357 -0.712 1.276 -0.123 1.075 RESID 16 (K): -1.291 -0.158 0.460 0.827 0.194 0.061 RESID 17 (K): -1.001 -0.101 0.364 0.433 0.531 -0.127 RESID 18 (I): 0.618 -0.279 -0.695 0.464 -0.083 0.604 RESID 19 (K): -0.640 -0.244 -1.098 1.089 0.191 0.594 RESID 20 (K): -2.400 -0.081 -0.696 0.183 -0.042 -0.196 RESID 21 (E): -0.498 -0.115 -0.372 -0.083 -0.155 -0.254 RESID 22 (V): -3.507 -0.038 ----- -0.492 -2.127 -0.039 RESID 24 (N): ----- 0.123 ----- 3.501 -0.307 ----- RESID 25 (Q): ----- 0.114 -0.684 ----- 0.430 ----- RESID 26 (G): -2.028 ----- 0.224 0.239 ----- 0.375 RESID 27 (Y): -0.293 -0.093 -0.984 0.162 -0.072 0.015 RESID 28 (Q): -3.502 0.090 -0.789 -0.641 1.929 0.004 RESID 29 (V): -1.478 0.577 -0.325 -0.883 0.189 0.353 RESID 30 (R): -0.418 -0.031 -0.759 0.692 -1.555 0.006 RESID 31 (D): 1.365 -0.215 0.423 0.453 -1.278 -0.071 RESID 32 (V): -1.109 -0.061 -0.798 0.236 0.483 0.066 RESID 33 (N): -1.952 0.230 -0.173 0.028 0.783 0.721 RESID 34 (D): -3.649 -0.217 -0.616 0.094 -1.530 -0.277 RESID 35 (S): -3.658 -0.064 -0.151 -0.620 -0.435 0.005 RESID 36 (D): 4.659 0.039 0.438 0.439 -0.479 -0.165 RESID 37 (E): 3.016 -0.077 0.003 0.513 0.638 0.406 RESID 38 (L): -2.868 -0.015 -0.978 0.633 -0.914 0.130 RESID 39 (K): 0.565 -0.114 0.506 -0.133 -0.042 0.051 RESID 40 (K): 0.400 -0.074 0.384 0.288 0.183 0.056 RESID 41 (E): 0.500 0.050 0.840 -0.499 -1.306 0.700 RESID 42 (M): -0.471 0.103 0.658 -0.738 -0.654 0.360 RESID 43 (K): 1.193 0.045 -0.688 0.114 -0.207 -0.026 RESID 44 (K): -1.493 -0.157 0.260 0.530 0.083 -0.145 RESID 45 (L): -0.219 -0.007 -1.340 -0.724 0.156 0.267 RESID 46 (A): -1.805 -0.282 -0.022 -0.169 -0.021 -0.270 RESID 47 (E): -3.100 -0.039 -0.657 -0.904 -0.174 -0.403 RESID 48 (E): -0.398 0.004 -2.172 0.563 0.836 -0.306 RESID 49 (K): 2.178 -0.006 0.818 0.114 -0.154 0.932 RESID 50 (N): 0.395 0.071 0.522 -0.353 -0.163 0.922 RESID 51 (F): -1.359 0.311 ----- -1.843 -0.605 -0.515 RESID 52 (E): ----- 0.284 -1.817 -1.070 3.856 ----- RESID 53 (K): -2.674 0.461 -1.120 0.514 -1.133 -0.401 RESID 54 (I): 1.599 0.128 -1.783 0.640 3.163 0.814 RESID 55 (L): 1.085 0.664 -0.489 -0.115 0.718 0.636 RESID 56 (I): -0.851 0.084 -1.233 0.457 1.411 0.764 RESID 57 (I): -0.789 -0.369 -0.306 -0.542 -1.990 -0.328 RESID 58 (S): 1.269 -0.062 0.473 0.884 1.147 0.240 RESID 59 (N): 0.140 -0.618 -0.013 -2.035 -1.080 -0.227 RESID 60 (D): 0.628 0.059 -0.655 0.446 0.350 0.196 RESID 61 (K): -0.515 -0.363 -0.542 0.006 -0.770 0.254 RESID 62 (Q): -1.006 -0.120 0.862 -0.303 -0.410 0.665 RESID 63 (L): -0.513 0.185 -0.424 -1.342 -0.765 -0.585 RESID 64 (L): -1.806 0.062 -5.936 -0.645 -0.488 -0.154 RESID 65 (K): -0.815 -0.054 -0.559 0.075 0.076 0.241 RESID 66 (E): 1.101 -0.047 -0.363 0.631 0.121 0.036 RESID 67 (M): -2.466 -0.172 -1.003 1.546 0.916 0.117 RESID 68 (L): 0.149 0.001 -0.529 0.363 -0.168 0.480 RESID 69 (E): -1.081 -0.037 -0.283 -0.036 -0.522 -0.316 RESID 70 (L): -0.433 0.072 0.619 0.270 -0.080 -0.047 RESID 71 (I): -2.856 0.107 0.360 -1.160 0.338 0.227 RESID 72 (S): 1.295 0.101 0.820 0.121 -0.231 0.019 RESID 73 (K): 1.099 0.169 -0.710 -0.752 -0.250 0.365 RESID 74 (L): -0.052 0.275 -0.099 -0.291 -0.754 0.085 RESID 75 (G): 0.126 ----- 0.701 0.818 ----- 0.183 RESID 76 (Y): 0.058 0.062 0.073 -0.553 -2.852 -0.089 RESID 77 (K): 0.052 0.104 -1.252 -0.650 -0.462 -0.573 RESID 78 (V): -2.022 0.158 -0.485 -0.493 0.963 -0.611 RESID 79 (F): 0.341 -0.076 -0.511 -0.669 -0.663 -0.022 RESID 80 (L): -2.028 0.319 -0.781 1.198 -0.003 -0.344 RESID 81 (L): -1.506 0.340 -0.662 -0.487 0.670 0.352 RESID 82 (L): -3.274 0.168 -0.442 -0.741 1.102 -0.005 RESID 83 (Q): -3.740 0.103 -0.007 0.043 -0.522 -0.230 RESID 84 (D): -1.268 -0.347 -0.924 0.243 -0.297 -0.175 RESID 85 (Q): -1.375 0.084 -1.041 0.051 0.042 0.019 RESID 86 (D): -1.861 -0.062 -0.184 -0.520 1.553 0.707 RESID 87 (E): 2.545 0.128 0.322 -1.060 -0.145 0.872 RESID 88 (N): 1.039 0.101 -0.643 -0.614 0.713 -0.013 RESID 89 (E): 0.231 -0.215 -0.748 0.103 -0.191 0.500 RESID 90 (L): -1.152 0.021 -0.986 -0.817 0.496 -0.432 RESID 91 (E): -0.582 0.042 -0.471 -0.545 -0.273 -0.155 RESID 92 (E): -1.443 -0.000 -1.065 0.124 -0.679 0.522 RESID 93 (F): 0.053 0.179 -0.219 -0.505 -0.375 -0.298 RESID 94 (K): -0.497 -0.247 -1.326 0.296 0.055 0.394 RESID 95 (R): -0.515 0.098 0.247 -0.161 -0.277 0.208 RESID 96 (K): 0.065 0.078 0.122 -0.366 -0.082 0.177 RESID 97 (I): 0.601 -0.305 0.326 -1.084 -1.008 0.451 RESID 98 (E): 0.332 -0.020 0.828 -0.026 0.020 0.287 RESID 99 (S): -1.040 0.036 -0.841 -0.147 -0.304 0.142 RESID 100 (Q): 0.545 0.135 0.011 0.680 0.884 0.105 RESID 101 (G): -0.613 ----- -0.892 -0.095 ----- 0.544 RESID 102 (Y): -0.243 0.267 -0.742 -0.053 -0.121 -0.306 RESID 103 (E): -1.699 0.120 -0.789 0.377 1.193 -0.197 RESID 104 (V): -2.470 0.680 -1.197 -1.987 1.494 0.492 RESID 105 (R): -4.247 0.161 -1.428 -1.805 -0.263 -0.110 RESID 106 (K): -3.231 0.646 -0.694 -2.171 1.319 0.246 RESID 107 (V): -3.091 0.046 -1.032 -0.145 -1.109 0.034 RESID 108 (T): -2.943 0.192 0.133 0.162 0.153 0.138 RESID 109 (D): -0.725 -0.052 -0.911 -0.387 0.945 0.139 RESID 110 (D): -0.257 -0.280 -0.551 -0.406 -0.563 -0.090 RESID 111 (E): 0.145 -0.102 1.111 0.333 -0.967 -0.272 RESID 112 (E): 1.583 -0.090 0.316 -0.101 0.165 -0.138 RESID 113 (A): -1.679 -0.255 -1.449 0.346 0.464 0.420 RESID 114 (L): 0.352 -0.142 -0.793 0.099 -0.586 0.067 RESID 115 (K): 1.409 -0.222 0.273 0.880 -0.166 0.165 RESID 116 (I): 0.400 -0.453 -0.797 2.069 -0.236 0.216 RESID 117 (V): 0.077 -0.496 0.111 0.198 -0.121 0.192 RESID 118 (R): -0.176 0.026 0.543 0.310 0.022 0.396 RESID 119 (E): 2.610 0.144 0.747 0.269 -0.100 0.507 RESID 120 (F): 1.095 0.239 -0.209 -3.833 -1.454 1.638 RESID 121 (M): -0.417 0.285 1.182 0.649 1.804 0.365 RESID 122 (Q): 0.741 0.186 0.672 -0.328 -0.564 0.250 RESID 123 (K): 1.887 0.004 0.499 0.097 0.062 0.308 RESID 124 (A): 0.922 0.078 -0.161 -0.073 0.766 0.896 RESID 125 (G): -0.754 ----- -0.136 -0.382 ----- -0.023 RESID 126 (S): -1.866 0.275 -0.689 -1.984 0.444 0.491 RESID 127 (L): 1.204 0.420 0.044 -1.094 0.173 0.409 RESID 128 (E): 6.114 -0.460 ----- 1.638 0.260 0.529 RESID 131 (H): -1.069 ----- ----- ----- ----- -0.838 DATA CS_STAT_INFO N RMS: 1.820 ppm Count: 122 Average Difference: 0.482 +/- 1.762 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 129 Average Difference: -0.058 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 1.046 ppm Count: 121 Average Difference: 0.387 +/- 0.976 ppm DATA CS_STAT_INFO CA RMS: 0.919 ppm Count: 124 Average Difference: 0.110 +/- 0.916 ppm DATA CS_STAT_INFO CB RMS: 1.023 ppm Count: 121 Average Difference: -0.002 +/- 1.027 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 123 Average Difference: -0.143 +/- 0.400 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (I): HA 4.826 4.826 4.355 0.471 RESID 3 (I): C 173.405 173.405 174.736 -1.331 RESID 3 (I): CA 59.556 59.556 60.259 -0.703 RESID 3 (I): CB 40.508 40.508 39.696 0.812 RESID 3 (I): H 8.444 8.444 8.409 0.035 RESID 4 (L): N 127.785 127.785 127.050 0.735 RESID 4 (L): HA 5.459 5.459 5.252 0.207 RESID 4 (L): C 174.832 174.832 176.422 -1.590 RESID 4 (L): CA 53.341 53.341 53.200 0.141 RESID 4 (L): CB 45.313 45.313 43.457 1.856 RESID 4 (L): H 9.081 9.081 8.757 0.324 RESID 5 (I): N 123.010 123.010 124.691 -1.681 RESID 5 (I): HA 4.833 4.833 4.593 0.240 RESID 5 (I): C 173.357 173.357 174.961 -1.604 RESID 5 (I): CA 60.544 60.544 59.106 1.438 RESID 5 (I): CB 39.532 39.532 36.498 3.034 RESID 5 (I): H 8.765 8.765 8.369 0.396 RESID 6 (L): N 129.320 129.320 130.249 -0.929 RESID 6 (L): HA 5.346 5.346 4.907 0.439 RESID 6 (L): C 174.795 174.795 174.969 -0.174 RESID 6 (L): CA 53.000 53.000 53.559 -0.559 RESID 6 (L): CB 44.528 44.528 43.239 1.289 RESID 6 (L): H 9.235 9.235 8.298 0.937 RESID 7 (I): N 120.746 120.746 126.061 -5.315 RESID 7 (I): HA 5.181 5.181 4.735 0.446 RESID 7 (I): C 173.819 173.819 173.779 0.040 RESID 7 (I): CA 58.215 58.215 60.428 -2.213 RESID 7 (I): CB 40.154 40.154 41.392 -1.238 RESID 7 (I): H 8.931 8.931 9.131 -0.200 RESID 8 (N): N 125.539 125.539 126.030 -0.491 RESID 8 (N): HA 5.902 5.902 5.392 0.510 RESID 8 (N): C 176.478 176.478 173.871 2.607 RESID 8 (N): CA 51.104 51.104 51.752 -0.648 RESID 8 (N): CB 42.582 42.582 41.745 0.837 RESID 8 (N): H 8.634 8.634 8.770 -0.136 RESID 9 (T): N 118.493 118.493 119.732 -1.239 RESID 9 (T): HA 4.739 4.739 4.638 0.101 RESID 9 (T): C 170.114 170.114 174.427 -4.313 RESID 9 (T): CA 60.689 60.689 59.566 1.123 RESID 9 (T): CB 67.766 67.766 71.293 -3.527 RESID 9 (T): H 8.044 8.044 8.648 -0.604 RESID 10 (N): N 123.266 123.266 124.236 -0.970 RESID 10 (N): HA 4.967 4.967 4.601 0.366 RESID 10 (N): C 174.601 174.601 174.860 -0.259 RESID 10 (N): CA 51.844 51.844 54.575 -2.731 RESID 10 (N): CB 39.316 39.316 39.140 0.176 RESID 10 (N): H 8.440 8.440 8.447 -0.007 RESID 11 (N): N 120.920 120.920 119.097 1.823 RESID 11 (N): HA 4.693 4.693 4.897 -0.204 RESID 11 (N): C 174.333 174.333 175.217 -0.884 RESID 11 (N): CA 52.436 52.436 52.927 -0.491 RESID 11 (N): CB 38.349 38.349 40.173 -1.824 RESID 11 (N): H 8.366 8.366 7.642 0.724 RESID 12 (D): N 126.315 126.315 123.980 2.335 RESID 12 (D): HA 4.273 4.273 4.394 -0.121 RESID 12 (D): C 178.089 178.089 177.606 0.483 RESID 12 (D): CA 57.608 57.608 57.869 -0.261 RESID 12 (D): CB 41.161 41.161 40.847 0.314 RESID 12 (D): H 8.586 8.586 8.876 -0.290 RESID 13 (E): N 119.325 119.325 120.045 -0.720 RESID 13 (E): HA 4.026 4.026 4.136 -0.110 RESID 13 (E): C 178.893 178.893 178.545 0.348 RESID 13 (E): CA 59.006 59.006 58.787 0.219 RESID 13 (E): CB 28.709 28.709 29.396 -0.687 RESID 13 (E): H 8.289 8.289 8.611 -0.322 RESID 14 (L): N 121.683 121.683 118.664 3.019 RESID 14 (L): HA 3.985 3.985 4.144 -0.159 RESID 14 (L): C 178.309 178.309 178.889 -0.580 RESID 14 (L): CA 57.261 57.261 56.740 0.521 RESID 14 (L): CB 40.105 40.105 40.632 -0.527 RESID 14 (L): H 7.577 7.577 8.188 -0.611 RESID 15 (I): N 119.483 119.483 119.602 -0.119 RESID 15 (I): HA 3.219 3.219 3.575 -0.356 RESID 15 (I): C 177.138 177.138 177.509 -0.371 RESID 15 (I): CA 66.590 66.590 65.837 0.753 RESID 15 (I): CB 37.424 37.424 37.296 0.128 RESID 15 (I): H 8.238 8.238 7.399 0.839 RESID 16 (K): N 117.596 117.596 118.832 -1.236 RESID 16 (K): HA 3.843 3.843 4.057 -0.214 RESID 16 (K): C 179.577 179.577 178.876 0.701 RESID 16 (K): CA 60.169 60.169 59.018 1.151 RESID 16 (K): CB 32.164 32.164 31.930 0.235 RESID 16 (K): H 7.604 7.604 7.869 -0.265 RESID 17 (K): N 118.832 118.832 119.687 -0.855 RESID 17 (K): HA 3.992 3.992 4.105 -0.113 RESID 17 (K): C 179.380 179.380 178.881 0.499 RESID 17 (K): CA 59.840 59.840 59.404 0.436 RESID 17 (K): CB 33.065 33.065 32.503 0.562 RESID 17 (K): H 7.583 7.583 7.786 -0.203 RESID 18 (I): N 120.961 120.961 120.471 0.490 RESID 18 (I): HA 3.372 3.372 3.624 -0.252 RESID 18 (I): C 176.967 176.967 177.650 -0.683 RESID 18 (I): CA 65.474 65.474 65.091 0.383 RESID 18 (I): CB 37.556 37.556 37.707 -0.151 RESID 18 (I): H 8.785 8.785 7.810 0.975 RESID 19 (K): N 118.324 118.324 119.675 -1.351 RESID 19 (K): HA 3.680 3.680 3.882 -0.202 RESID 19 (K): C 177.746 177.746 179.118 -1.372 RESID 19 (K): CA 60.853 60.853 59.930 0.923 RESID 19 (K): CB 32.326 32.326 32.098 0.228 RESID 19 (K): H 8.532 8.532 7.771 0.761 RESID 20 (K): N 116.284 116.284 119.004 -2.720 RESID 20 (K): HA 4.087 4.087 4.077 0.010 RESID 20 (K): C 178.406 178.406 179.261 -0.855 RESID 20 (K): CA 58.539 58.539 58.856 -0.317 RESID 20 (K): CB 31.981 31.981 32.003 -0.022 RESID 20 (K): H 7.303 7.303 7.530 -0.227 RESID 21 (E): N 118.488 118.488 118.467 0.021 RESID 21 (E): HA 3.963 3.963 4.049 -0.086 RESID 21 (E): C 179.088 179.088 179.108 -0.020 RESID 21 (E): CA 58.894 58.894 59.103 -0.209 RESID 21 (E): CB 29.434 29.434 29.411 0.023 RESID 21 (E): H 7.665 7.665 7.817 -0.152 RESID 22 (V): N 109.032 109.032 113.614 -4.582 RESID 22 (V): HA 4.132 4.132 4.190 -0.058 RESID 22 (V): CA 62.799 62.799 64.054 -1.255 RESID 22 (V): CB 29.829 29.829 32.165 -2.336 RESID 22 (V): H 8.037 8.037 7.869 0.168 RESID 24 (N): HA 4.717 4.717 4.700 0.017 RESID 24 (N): CA 58.808 58.808 54.822 3.986 RESID 24 (N): CB 38.171 38.171 38.744 -0.573 RESID 25 (Q): HA 4.646 4.646 4.540 0.106 RESID 25 (Q): C 175.692 175.692 176.431 -0.739 RESID 25 (Q): CB 29.018 29.018 28.876 0.142 RESID 26 (G): N 106.368 106.368 108.362 -1.994 RESID 26 (G): C 174.382 174.382 174.101 0.281 RESID 26 (G): CA 45.957 45.957 45.470 0.487 RESID 26 (G): H 8.020 8.020 7.824 0.196 RESID 27 (Y): N 119.082 119.082 119.827 -0.745 RESID 27 (Y): HA 4.433 4.433 4.822 -0.389 RESID 27 (Y): C 174.528 174.528 175.160 -0.632 RESID 27 (Y): CA 58.054 58.054 57.135 0.919 RESID 27 (Y): CB 39.005 39.005 39.003 0.002 RESID 27 (Y): H 7.845 7.845 8.054 -0.209 RESID 28 (Q): N 120.362 120.362 124.673 -4.311 RESID 28 (Q): HA 4.499 4.499 4.538 -0.039 RESID 28 (Q): C 174.625 174.625 174.670 -0.045 RESID 28 (Q): CA 54.380 54.380 54.586 -0.206 RESID 28 (Q): CB 30.455 30.455 28.908 1.547 RESID 28 (Q): H 8.338 8.338 8.609 -0.271 RESID 29 (V): N 123.482 123.482 124.933 -1.451 RESID 29 (V): HA 5.043 5.043 4.661 0.382 RESID 29 (V): C 175.820 175.820 176.503 -0.683 RESID 29 (V): CA 61.488 61.488 62.110 -0.622 RESID 29 (V): CB 32.473 32.473 32.072 0.401 RESID 29 (V): H 8.776 8.776 8.515 0.261 RESID 30 (R): N 127.787 127.787 126.285 1.502 RESID 30 (R): HA 4.740 4.740 4.626 0.114 RESID 30 (R): C 173.332 173.332 174.689 -1.357 RESID 30 (R): CA 53.788 53.788 53.200 0.588 RESID 30 (R): CB 32.391 32.391 32.172 0.219 RESID 30 (R): H 9.135 9.135 8.974 0.161 RESID 31 (D): N 121.895 121.895 125.182 -3.287 RESID 31 (D): HA 5.210 5.210 5.031 0.179 RESID 31 (D): C 175.282 175.282 175.819 -0.537 RESID 31 (D): CA 53.370 53.370 54.532 -1.162 RESID 31 (D): CB 42.722 42.722 41.653 1.069 RESID 31 (D): H 8.377 8.377 8.574 -0.197 RESID 32 (V): N 120.426 120.426 124.440 -4.014 RESID 32 (V): HA 4.248 4.248 4.344 -0.096 RESID 32 (V): C 174.114 174.114 174.341 -0.227 RESID 32 (V): CA 61.557 61.557 61.481 0.076 RESID 32 (V): CB 33.884 33.884 33.681 0.203 RESID 32 (V): H 8.441 8.441 8.635 -0.194 RESID 33 (N): N 122.700 122.700 123.350 -0.650 RESID 33 (N): HA 4.977 4.977 4.918 0.059 RESID 33 (N): C 174.235 174.235 173.679 0.556 RESID 33 (N): CA 53.396 53.396 53.207 0.189 RESID 33 (N): CB 40.869 40.869 41.003 -0.134 RESID 33 (N): H 9.550 9.550 8.922 0.628 RESID 34 (D): N 114.885 114.885 119.422 -4.537 RESID 34 (D): HA 4.703 4.703 4.890 -0.187 RESID 34 (D): C 175.626 175.626 176.559 -0.933 RESID 34 (D): CA 53.483 53.483 52.461 1.022 RESID 34 (D): CB 42.396 42.396 42.709 -0.313 RESID 34 (D): H 7.616 7.616 7.974 -0.358 RESID 35 (S): N 114.381 114.381 119.477 -5.096 RESID 35 (S): HA 4.046 4.046 4.128 -0.082 RESID 35 (S): C 175.991 175.991 176.250 -0.259 RESID 35 (S): CA 61.446 61.446 61.314 0.132 RESID 35 (S): CB 62.764 62.764 63.024 -0.260 RESID 35 (S): H 8.869 8.869 8.751 0.118 RESID 36 (D): N 124.695 124.695 121.689 3.006 RESID 36 (D): HA 4.519 4.519 4.437 0.082 RESID 36 (D): C 179.136 179.136 178.359 0.777 RESID 36 (D): CA 57.668 57.668 57.623 0.045 RESID 36 (D): CB 40.284 40.284 40.681 -0.397 RESID 36 (D): H 8.388 8.388 8.394 -0.006 RESID 37 (E): N 122.449 122.449 119.592 2.857 RESID 37 (E): HA 4.059 4.059 4.077 -0.018 RESID 37 (E): C 178.698 178.698 178.907 -0.209 RESID 37 (E): CA 59.209 59.209 58.970 0.239 RESID 37 (E): CB 29.721 29.721 29.118 0.603 RESID 37 (E): H 9.009 9.009 8.044 0.965 RESID 38 (L): N 119.580 119.580 121.953 -2.373 RESID 38 (L): HA 3.911 3.911 4.036 -0.125 RESID 38 (L): C 177.649 177.649 178.378 -0.729 RESID 38 (L): CA 59.133 59.133 58.504 0.629 RESID 38 (L): CB 41.069 41.069 42.048 -0.979 RESID 38 (L): H 8.203 8.203 7.944 0.259 RESID 39 (K): N 118.404 118.404 117.513 0.891 RESID 39 (K): HA 3.841 3.841 3.962 -0.121 RESID 39 (K): C 179.577 179.577 178.836 0.741 RESID 39 (K): CA 59.866 59.866 59.416 0.450 RESID 39 (K): CB 32.048 32.048 32.146 -0.098 RESID 39 (K): H 7.829 7.829 7.853 -0.024 RESID 40 (K): N 119.271 119.271 118.615 0.656 RESID 40 (K): HA 4.022 4.022 4.211 -0.189 RESID 40 (K): C 179.577 179.577 179.448 0.129 RESID 40 (K): CA 59.590 59.590 58.450 1.140 RESID 40 (K): CB 32.400 32.400 32.430 -0.030 RESID 40 (K): H 7.779 7.779 7.740 0.039 RESID 41 (E): N 119.647 119.647 119.459 0.188 RESID 41 (E): HA 4.263 4.263 4.139 0.124 RESID 41 (E): C 179.504 179.504 178.991 0.513 RESID 41 (E): CA 58.074 58.074 58.592 -0.518 RESID 41 (E): CB 28.246 28.246 29.213 -0.967 RESID 41 (E): H 8.721 8.721 8.063 0.658 RESID 42 (M): N 118.114 118.114 117.588 0.526 RESID 42 (M): HA 4.383 4.383 4.331 0.052 RESID 42 (M): C 179.185 179.185 178.361 0.824 RESID 42 (M): CA 57.054 57.054 57.088 -0.034 RESID 42 (M): CB 31.254 31.254 31.599 -0.345 RESID 42 (M): H 8.779 8.779 8.170 0.609 RESID 43 (K): N 120.740 120.740 119.937 0.803 RESID 43 (K): HA 4.088 4.088 4.130 -0.042 RESID 43 (K): C 178.187 178.187 179.053 -0.866 RESID 43 (K): CA 59.390 59.390 58.628 0.762 RESID 43 (K): CB 31.962 31.962 31.689 0.273 RESID 43 (K): H 7.499 7.499 7.689 -0.190 RESID 44 (K): N 118.269 118.269 119.519 -1.250 RESID 44 (K): HA 4.061 4.061 4.357 -0.296 RESID 44 (K): C 179.601 179.601 178.670 0.931 RESID 44 (K): CA 59.500 59.500 58.073 1.427 RESID 44 (K): CB 32.070 32.070 31.811 0.259 RESID 44 (K): H 7.445 7.445 7.488 -0.043 RESID 45 (L): N 117.785 117.785 117.802 -0.017 RESID 45 (L): HA 4.148 4.148 4.279 -0.131 RESID 45 (L): C 178.357 178.357 179.647 -1.290 RESID 45 (L): CA 57.187 57.187 57.557 -0.370 RESID 45 (L): CB 41.773 41.773 41.963 -0.190 RESID 45 (L): H 8.161 8.161 7.774 0.387 RESID 46 (A): N 118.538 118.538 121.323 -2.785 RESID 46 (A): HA 4.252 4.252 4.188 0.064 RESID 46 (A): C 178.893 178.893 179.064 -0.171 RESID 46 (A): CA 53.672 53.672 54.315 -0.643 RESID 46 (A): CB 18.882 18.882 18.557 0.325 RESID 46 (A): H 7.637 7.637 7.734 -0.097 RESID 47 (E): N 115.492 115.492 116.697 -1.205 RESID 47 (E): HA 4.250 4.250 4.236 0.014 RESID 47 (E): C 176.478 176.478 177.661 -1.183 RESID 47 (E): CA 56.931 56.931 57.859 -0.928 RESID 47 (E): CB 30.417 30.417 29.916 0.501 RESID 47 (E): H 7.713 7.713 7.890 -0.177 RESID 48 (E): N 120.573 120.573 116.798 3.775 RESID 48 (E): HA 4.373 4.373 3.991 0.382 RESID 48 (E): C 173.624 173.624 175.674 -2.050 RESID 48 (E): CA 56.021 56.021 58.644 -2.623 RESID 48 (E): CB 29.910 29.910 28.521 1.389 RESID 48 (E): H 7.748 7.748 8.120 -0.372 RESID 49 (K): N 124.420 124.420 121.388 3.032 RESID 49 (K): HA 4.318 4.318 4.167 0.151 RESID 49 (K): C 176.843 176.843 175.654 1.189 RESID 49 (K): CA 56.517 56.517 56.577 -0.060 RESID 49 (K): CB 32.462 32.462 30.869 1.593 RESID 49 (K): H 8.607 8.607 7.866 0.741 RESID 50 (N): N 117.993 117.993 117.819 0.174 RESID 50 (N): HA 4.624 4.624 4.705 -0.081 RESID 50 (N): C 176.454 176.454 174.523 1.931 RESID 50 (N): CA 53.555 53.555 52.783 0.772 RESID 50 (N): CB 39.036 39.036 38.021 1.015 RESID 50 (N): H 8.723 8.723 8.394 0.329 RESID 51 (F): N 120.700 120.700 121.816 -1.116 RESID 51 (F): HA 4.758 4.758 4.180 0.578 RESID 51 (F): CA 57.935 57.935 60.739 -2.804 RESID 51 (F): CB 38.975 38.975 39.440 -0.465 RESID 51 (F): H 8.341 8.341 8.575 -0.234 RESID 52 (E): HA 4.258 4.258 3.916 0.342 RESID 52 (E): C 173.600 173.600 176.022 -2.422 RESID 52 (E): CA 56.254 56.254 57.110 -0.856 RESID 52 (E): CB 33.459 33.459 29.619 3.840 RESID 53 (K): N 119.964 119.964 122.692 -2.728 RESID 53 (K): HA 4.689 4.689 3.975 0.714 RESID 53 (K): C 174.430 174.430 175.364 -0.934 RESID 53 (K): CA 55.356 55.356 55.209 0.147 RESID 53 (K): CB 31.445 31.445 30.979 0.466 RESID 53 (K): H 7.962 7.962 8.394 -0.432 RESID 54 (I): N 124.730 124.730 125.181 -0.451 RESID 54 (I): HA 4.846 4.846 4.646 0.200 RESID 54 (I): C 173.089 173.089 174.819 -1.730 RESID 54 (I): CA 59.264 59.264 58.761 0.503 RESID 54 (I): CB 41.953 41.953 38.398 3.555 RESID 54 (I): H 8.804 8.804 7.805 0.999 RESID 55 (L): N 130.086 130.086 128.914 1.172 RESID 55 (L): HA 5.641 5.641 5.181 0.460 RESID 55 (L): C 174.430 174.430 174.989 -0.559 RESID 55 (L): CA 53.502 53.502 53.313 0.189 RESID 55 (L): CB 45.202 45.202 45.451 -0.249 RESID 55 (L): H 9.103 9.103 8.500 0.603 RESID 56 (I): N 125.983 125.983 126.394 -0.411 RESID 56 (I): HA 5.057 5.057 4.767 0.290 RESID 56 (I): C 174.089 174.089 175.186 -1.097 RESID 56 (I): CA 59.110 59.110 58.780 0.330 RESID 56 (I): CB 39.823 39.823 38.309 1.514 RESID 56 (I): H 9.182 9.182 8.576 0.606 RESID 57 (I): N 127.241 127.241 129.382 -2.141 RESID 57 (I): HA 4.912 4.912 4.745 0.167 RESID 57 (I): C 174.869 174.869 175.078 -0.209 RESID 57 (I): CA 59.255 59.255 60.877 -1.622 RESID 57 (I): CB 38.951 38.951 38.500 0.451 RESID 57 (I): H 8.541 8.541 8.428 0.113 RESID 58 (S): N 119.270 119.270 122.881 -3.611 RESID 58 (S): HA 5.007 5.007 5.430 -0.423 RESID 58 (S): C 174.211 174.211 174.059 0.152 RESID 58 (S): CA 56.727 56.727 55.852 0.875 RESID 58 (S): CB 66.615 66.615 65.040 1.575 RESID 58 (S): H 8.810 8.810 8.460 0.350 RESID 59 (N): N 122.382 122.382 125.736 -3.354 RESID 59 (N): HA 4.711 4.711 4.795 -0.084 RESID 59 (N): C 174.795 174.795 174.345 0.450 RESID 59 (N): CA 52.507 52.507 54.035 -1.528 RESID 59 (N): CB 38.962 38.962 39.284 -0.322 RESID 59 (N): H 8.794 8.794 8.674 0.120 RESID 60 (D): N 119.744 119.744 120.271 -0.527 RESID 60 (D): HA 4.863 4.863 4.805 0.058 RESID 60 (D): C 176.015 176.015 175.732 0.283 RESID 60 (D): CA 53.097 53.097 52.872 0.225 RESID 60 (D): CB 42.949 42.949 42.882 0.067 RESID 60 (D): H 7.857 7.857 7.398 0.459 RESID 61 (K): N 125.818 125.818 125.652 0.166 RESID 61 (K): HA 3.722 3.722 4.171 -0.449 RESID 61 (K): C 177.673 177.673 178.090 -0.417 RESID 61 (K): CA 59.632 59.632 58.701 0.931 RESID 61 (K): CB 31.518 31.518 32.004 -0.486 RESID 61 (K): H 8.904 8.904 8.691 0.213 RESID 62 (Q): N 118.918 118.918 121.150 -2.232 RESID 62 (Q): HA 4.105 4.105 4.180 -0.075 RESID 62 (Q): C 178.747 178.747 178.068 0.679 RESID 62 (Q): CA 58.301 58.301 58.541 -0.240 RESID 62 (Q): CB 27.448 27.448 28.126 -0.678 RESID 62 (Q): H 8.434 8.434 7.718 0.716 RESID 63 (L): N 120.071 120.071 120.151 -0.080 RESID 63 (L): HA 4.134 4.134 3.987 0.147 RESID 63 (L): C 178.552 178.552 178.951 -0.399 RESID 63 (L): CA 56.643 56.643 57.806 -1.163 RESID 63 (L): CB 40.894 40.894 41.622 -0.728 RESID 63 (L): H 7.671 7.671 8.270 -0.599 RESID 64 (L): N 117.705 117.705 119.940 -2.235 RESID 64 (L): HA 3.907 3.907 3.875 0.032 RESID 64 (L): C 172.526 172.526 178.505 -5.979 RESID 64 (L): CA 57.778 57.778 58.517 -0.739 RESID 64 (L): CB 41.350 41.350 41.907 -0.557 RESID 64 (L): H 7.626 7.626 7.779 -0.153 RESID 65 (K): N 118.311 118.311 118.844 -0.533 RESID 65 (K): HA 3.794 3.794 3.953 -0.159 RESID 65 (K): C 178.479 178.479 179.127 -0.648 RESID 65 (K): CA 60.226 60.226 60.069 0.157 RESID 65 (K): CB 32.266 32.266 32.202 0.064 RESID 65 (K): H 8.038 8.038 7.795 0.243 RESID 66 (E): N 119.362 119.362 119.397 -0.035 RESID 66 (E): HA 4.026 4.026 4.260 -0.234 RESID 66 (E): C 178.893 178.893 179.263 -0.370 RESID 66 (E): CA 59.119 59.119 58.753 0.366 RESID 66 (E): CB 29.262 29.262 29.250 0.012 RESID 66 (E): H 7.803 7.803 7.967 -0.164 RESID 67 (M): N 118.398 118.398 120.032 -1.634 RESID 67 (M): HA 3.948 3.948 4.182 -0.234 RESID 67 (M): C 177.527 177.527 178.422 -0.895 RESID 67 (M): CA 59.963 59.963 59.140 0.823 RESID 67 (M): CB 33.443 33.443 32.644 0.799 RESID 67 (M): H 8.394 8.394 8.117 0.277 RESID 68 (L): N 118.269 118.269 118.864 -0.595 RESID 68 (L): HA 3.779 3.779 3.898 -0.119 RESID 68 (L): C 178.869 178.869 179.444 -0.575 RESID 68 (L): CA 57.941 57.941 57.713 0.228 RESID 68 (L): CB 40.875 40.875 41.469 -0.594 RESID 68 (L): H 8.471 8.471 8.218 0.253 RESID 69 (E): N 118.681 118.681 119.558 -0.877 RESID 69 (E): HA 4.055 4.055 4.035 0.020 RESID 69 (E): C 179.063 179.063 179.224 -0.161 RESID 69 (E): CA 59.424 59.424 59.447 -0.023 RESID 69 (E): CB 29.140 29.140 29.578 -0.438 RESID 69 (E): H 7.627 7.627 7.883 -0.256 RESID 70 (L): N 119.503 119.503 120.342 -0.839 RESID 70 (L): HA 4.161 4.161 4.027 0.134 RESID 70 (L): C 179.699 179.699 179.084 0.615 RESID 70 (L): CA 57.774 57.774 57.910 -0.136 RESID 70 (L): CB 41.944 41.944 41.951 -0.007 RESID 70 (L): H 7.717 7.717 7.742 -0.025 RESID 71 (I): N 116.791 116.791 118.689 -1.898 RESID 71 (I): HA 3.737 3.737 3.603 0.134 RESID 71 (I): C 178.357 178.357 177.808 0.549 RESID 71 (I): CA 64.242 64.242 65.595 -1.353 RESID 71 (I): CB 37.901 37.901 37.402 0.499 RESID 71 (I): H 8.598 8.598 8.376 0.222 RESID 72 (S): N 116.517 116.517 115.832 0.685 RESID 72 (S): HA 4.365 4.365 4.176 0.189 RESID 72 (S): C 176.845 176.845 176.466 0.379 RESID 72 (S): CA 61.365 61.365 61.438 -0.073 RESID 72 (S): CB 62.780 62.780 63.098 -0.318 RESID 72 (S): H 8.023 8.023 8.177 -0.154 RESID 73 (K): N 120.731 120.731 120.542 0.189 RESID 73 (K): HA 4.291 4.291 4.117 0.174 RESID 73 (K): C 177.771 177.771 178.202 -0.431 RESID 73 (K): CA 57.476 57.476 58.434 -0.958 RESID 73 (K): CB 32.146 32.146 32.553 -0.407 RESID 73 (K): H 7.723 7.723 7.422 0.301 RESID 74 (L): N 117.572 117.572 117.184 0.388 RESID 74 (L): HA 4.227 4.227 4.093 0.134 RESID 74 (L): C 177.332 177.332 177.354 -0.022 RESID 74 (L): CA 55.199 55.199 55.391 -0.192 RESID 74 (L): CB 41.486 41.486 42.295 -0.809 RESID 74 (L): H 7.609 7.609 7.657 -0.048 RESID 75 (G): N 105.991 105.991 105.472 0.519 RESID 75 (G): C 174.771 174.771 174.375 0.396 RESID 75 (G): CA 45.842 45.842 45.225 0.617 RESID 75 (G): H 7.925 7.925 7.638 0.287 RESID 76 (Y): N 118.452 118.452 118.483 -0.031 RESID 76 (Y): HA 4.778 4.778 4.578 0.200 RESID 76 (Y): C 175.234 175.234 176.382 -1.148 RESID 76 (Y): CA 55.504 55.504 56.716 -1.212 RESID 76 (Y): CB 37.962 37.962 40.024 -2.062 RESID 76 (Y): H 7.366 7.366 7.504 -0.138 RESID 77 (K): N 122.866 122.866 122.027 0.839 RESID 77 (K): HA 4.548 4.548 4.261 0.287 RESID 77 (K): C 174.138 174.138 175.254 -1.116 RESID 77 (K): CA 55.070 55.070 56.093 -1.023 RESID 77 (K): CB 32.217 32.217 33.051 -0.834 RESID 77 (K): H 8.290 8.290 8.823 -0.533 RESID 78 (V): N 124.071 124.071 122.893 1.178 RESID 78 (V): HA 5.166 5.166 4.883 0.283 RESID 78 (V): C 174.162 174.162 174.783 -0.621 RESID 78 (V): CA 60.229 60.229 61.136 -0.907 RESID 78 (V): CB 34.355 34.355 33.017 1.338 RESID 78 (V): H 7.830 7.830 8.165 -0.335 RESID 79 (F): N 126.174 126.174 126.692 -0.518 RESID 79 (F): HA 4.567 4.567 4.493 0.074 RESID 79 (F): C 173.357 173.357 173.823 -0.466 RESID 79 (F): CA 55.953 55.953 56.271 -0.318 RESID 79 (F): CB 40.184 40.184 40.441 -0.257 RESID 79 (F): H 8.374 8.374 8.235 0.139 RESID 80 (L): N 123.959 123.959 126.095 -2.136 RESID 80 (L): HA 5.546 5.546 5.543 0.003 RESID 80 (L): C 173.503 173.503 174.616 -1.113 RESID 80 (L): CA 53.998 53.998 52.997 1.001 RESID 80 (L): CB 45.667 45.667 45.829 -0.162 RESID 80 (L): H 8.601 8.601 8.793 -0.192 RESID 81 (L): N 126.694 126.694 128.533 -1.839 RESID 81 (L): HA 5.269 5.269 4.966 0.303 RESID 81 (L): C 173.649 173.649 174.415 -0.766 RESID 81 (L): CA 53.064 53.064 53.813 -0.749 RESID 81 (L): CB 45.777 45.777 44.960 0.817 RESID 81 (L): H 9.063 9.063 8.879 0.184 RESID 82 (L): N 124.888 124.888 128.196 -3.308 RESID 82 (L): HA 4.911 4.911 4.968 -0.057 RESID 82 (L): C 174.479 174.479 175.041 -0.562 RESID 82 (L): CA 53.135 53.135 53.817 -0.682 RESID 82 (L): CB 44.222 44.222 42.857 1.365 RESID 82 (L): H 8.864 8.864 8.225 0.639 RESID 83 (Q): N 122.153 122.153 125.294 -3.141 RESID 83 (Q): HA 5.260 5.260 4.986 0.274 RESID 83 (Q): C 174.333 174.333 174.220 0.113 RESID 83 (Q): CA 54.586 54.586 54.752 -0.166 RESID 83 (Q): CB 29.870 29.870 30.787 -0.917 RESID 83 (Q): H 8.437 8.437 8.575 -0.138 RESID 84 (D): N 124.451 124.451 126.279 -1.828 RESID 84 (D): HA 4.502 4.502 4.986 -0.484 RESID 84 (D): C 174.308 174.308 174.965 -0.657 RESID 84 (D): CA 54.015 54.015 53.543 0.472 RESID 84 (D): CB 43.771 43.771 44.595 -0.824 RESID 84 (D): H 8.205 8.205 8.311 -0.106 RESID 85 (Q): N 120.202 120.202 121.622 -1.420 RESID 85 (Q): HA 4.334 4.334 4.191 0.143 RESID 85 (Q): C 175.431 175.431 175.532 -0.101 RESID 85 (Q): CA 56.595 56.595 56.609 -0.014 RESID 85 (Q): CB 29.334 29.334 29.164 0.170 RESID 85 (Q): H 8.617 8.617 8.490 0.127 RESID 86 (D): N 120.508 120.508 121.011 -0.503 RESID 86 (D): HA 4.685 4.685 4.796 -0.111 RESID 86 (D): C 175.747 175.747 175.707 0.040 RESID 86 (D): CA 53.512 53.512 53.092 0.420 RESID 86 (D): CB 40.957 40.957 41.689 -0.732 RESID 86 (D): H 8.691 8.691 7.890 0.801 RESID 87 (E): N 123.604 123.604 125.346 -1.742 RESID 87 (E): HA 4.035 4.035 4.089 -0.054 RESID 87 (E): C 177.771 177.771 177.744 0.027 RESID 87 (E): CA 58.522 58.522 58.735 -0.213 RESID 87 (E): CB 29.575 29.575 29.769 -0.194 RESID 87 (E): H 8.642 8.642 8.837 -0.195 RESID 88 (N): N 118.838 118.838 118.755 0.083 RESID 88 (N): HA 4.561 4.561 4.575 -0.014 RESID 88 (N): C 177.089 177.089 177.277 -0.188 RESID 88 (N): CA 55.642 55.642 55.992 -0.350 RESID 88 (N): CB 38.166 38.166 38.211 -0.045 RESID 88 (N): H 8.527 8.527 7.893 0.634 RESID 89 (E): N 120.947 120.947 120.529 0.418 RESID 89 (E): HA 4.147 4.147 4.118 0.029 RESID 89 (E): C 178.357 178.357 179.079 -0.722 RESID 89 (E): CA 58.251 58.251 58.790 -0.539 RESID 89 (E): CB 29.244 29.244 29.569 -0.325 RESID 89 (E): H 8.221 8.221 8.059 0.162 RESID 90 (L): N 119.582 119.582 120.549 -0.967 RESID 90 (L): HA 4.205 4.205 4.148 0.057 RESID 90 (L): C 177.917 177.917 178.659 -0.742 RESID 90 (L): CA 56.944 56.944 57.979 -1.035 RESID 90 (L): CB 42.456 42.456 41.957 0.499 RESID 90 (L): H 8.047 8.047 8.298 -0.251 RESID 91 (E): N 119.029 119.029 118.976 0.053 RESID 91 (E): HA 4.073 4.073 4.005 0.068 RESID 91 (E): C 178.284 178.284 178.820 -0.536 RESID 91 (E): CA 59.129 59.129 59.609 -0.480 RESID 91 (E): CB 28.970 28.970 29.151 -0.181 RESID 91 (E): H 7.940 7.940 7.827 0.113 RESID 92 (E): N 118.667 118.667 118.859 -0.192 RESID 92 (E): HA 4.032 4.032 4.077 -0.045 RESID 92 (E): C 178.103 178.103 179.365 -1.262 RESID 92 (E): CA 59.252 59.252 59.184 0.068 RESID 92 (E): CB 28.932 28.932 29.317 -0.385 RESID 92 (E): H 8.088 8.088 7.726 0.362 RESID 93 (F): N 120.118 120.118 120.278 -0.160 RESID 93 (F): HA 4.340 4.340 4.365 -0.025 RESID 93 (F): C 176.894 176.894 177.291 -0.397 RESID 93 (F): CA 60.445 60.445 59.834 0.611 RESID 93 (F): CB 38.987 38.987 39.432 -0.445 RESID 93 (F): H 8.103 8.103 7.733 0.370 RESID 94 (K): N 118.941 118.941 121.098 -2.157 RESID 94 (K): HA 3.617 3.617 3.906 -0.289 RESID 94 (K): C 177.600 177.600 178.787 -1.187 RESID 94 (K): CA 60.076 60.076 59.292 0.784 RESID 94 (K): CB 32.465 32.465 32.550 -0.085 RESID 94 (K): H 8.606 8.606 8.201 0.405 RESID 95 (R): N 117.194 117.194 117.177 0.017 RESID 95 (R): HA 4.150 4.150 4.140 0.010 RESID 95 (R): C 179.404 179.404 178.455 0.949 RESID 95 (R): CA 59.103 59.103 58.700 0.403 RESID 95 (R): CB 29.819 29.819 29.784 0.035 RESID 95 (R): H 8.159 8.159 8.214 -0.055 RESID 96 (K): N 119.582 119.582 120.873 -1.291 RESID 96 (K): HA 4.065 4.065 4.076 -0.011 RESID 96 (K): C 179.034 179.034 178.399 0.635 RESID 96 (K): CA 58.934 58.934 59.060 -0.126 RESID 96 (K): CB 32.069 32.069 32.319 -0.250 RESID 96 (K): H 7.786 7.786 7.631 0.155 RESID 97 (I): N 118.550 118.550 116.653 1.897 RESID 97 (I): HA 3.938 3.938 3.983 -0.045 RESID 97 (I): C 178.284 178.284 177.845 0.439 RESID 97 (I): CA 62.569 62.569 62.869 -0.300 RESID 97 (I): CB 37.206 37.206 38.104 -0.898 RESID 97 (I): H 7.831 7.831 7.408 0.423 RESID 98 (E): N 121.984 121.984 122.358 -0.374 RESID 98 (E): HA 4.336 4.336 4.002 0.334 RESID 98 (E): C 180.040 180.040 178.630 1.410 RESID 98 (E): CA 58.950 58.950 58.863 0.087 RESID 98 (E): CB 29.435 29.435 28.956 0.479 RESID 98 (E): H 8.670 8.670 7.957 0.713 RESID 99 (S): N 115.499 115.499 114.713 0.786 RESID 99 (S): HA 4.343 4.343 4.248 0.095 RESID 99 (S): C 174.820 174.820 175.845 -1.025 RESID 99 (S): CA 60.410 60.410 60.527 -0.117 RESID 99 (S): CB 62.680 62.680 62.913 -0.233 RESID 99 (S): H 8.099 8.099 7.683 0.416 RESID 100 (Q): N 119.301 119.301 118.850 0.451 RESID 100 (Q): HA 4.310 4.310 4.056 0.254 RESID 100 (Q): C 175.857 175.857 176.204 -0.347 RESID 100 (Q): CA 55.926 55.926 55.650 0.276 RESID 100 (Q): CB 29.212 29.212 28.748 0.464 RESID 100 (Q): H 7.623 7.623 7.371 0.252 RESID 101 (G): N 105.765 105.765 108.333 -2.568 RESID 101 (G): C 173.748 173.748 173.131 0.617 RESID 101 (G): CA 45.203 45.203 44.961 0.242 RESID 101 (G): H 7.945 7.945 7.513 0.432 RESID 102 (Y): N 117.993 117.993 117.097 0.896 RESID 102 (Y): HA 4.672 4.672 4.639 0.033 RESID 102 (Y): C 174.747 174.747 175.179 -0.432 RESID 102 (Y): CA 56.254 56.254 54.916 1.338 RESID 102 (Y): CB 39.048 39.048 40.189 -1.141 RESID 102 (Y): H 6.890 6.890 7.380 -0.490 RESID 103 (E): N 122.864 122.864 123.259 -0.395 RESID 103 (E): HA 4.507 4.507 4.335 0.172 RESID 103 (E): C 174.162 174.162 174.844 -0.682 RESID 103 (E): CA 56.384 56.384 55.718 0.666 RESID 103 (E): CB 30.371 30.371 28.623 1.748 RESID 103 (E): H 8.318 8.318 8.409 -0.091 RESID 104 (V): N 124.342 124.342 126.331 -1.989 RESID 104 (V): HA 5.228 5.228 4.628 0.600 RESID 104 (V): C 174.235 174.235 175.818 -1.583 RESID 104 (V): CA 59.280 59.280 60.767 -1.487 RESID 104 (V): CB 34.167 34.167 32.323 1.844 RESID 104 (V): H 8.651 8.651 8.032 0.619 RESID 105 (R): N 124.856 124.856 127.900 -3.044 RESID 105 (R): HA 4.915 4.915 4.790 0.125 RESID 105 (R): C 173.917 173.917 175.200 -1.283 RESID 105 (R): CA 52.465 52.465 53.794 -1.329 RESID 105 (R): CB 32.955 32.955 34.078 -1.123 RESID 105 (R): H 8.705 8.705 8.715 -0.010 RESID 106 (K): N 121.499 121.499 123.077 -1.578 RESID 106 (K): HA 5.578 5.578 4.702 0.876 RESID 106 (K): C 174.820 174.820 175.831 -1.011 RESID 106 (K): CA 53.868 53.868 56.095 -2.227 RESID 106 (K): CB 35.299 35.299 33.795 1.504 RESID 106 (K): H 8.807 8.807 8.480 0.327 RESID 107 (V): N 118.792 118.792 122.739 -3.947 RESID 107 (V): HA 4.615 4.615 4.567 0.048 RESID 107 (V): C 173.332 173.332 173.926 -0.594 RESID 107 (V): CA 60.222 60.222 61.279 -1.057 RESID 107 (V): CB 35.234 35.234 35.736 -0.502 RESID 107 (V): H 8.555 8.555 8.049 0.506 RESID 108 (T): N 114.072 114.072 119.827 -5.755 RESID 108 (T): HA 4.781 4.781 4.645 0.136 RESID 108 (T): C 174.625 174.625 174.311 0.314 RESID 108 (T): CA 62.221 62.221 61.971 0.250 RESID 108 (T): CB 69.975 69.975 70.263 -0.288 RESID 108 (T): H 8.604 8.604 8.683 -0.079 RESID 109 (D): N 122.574 122.574 122.855 -0.281 RESID 109 (D): HA 4.738 4.738 4.703 0.035 RESID 109 (D): C 175.796 175.796 176.777 -0.981 RESID 109 (D): CA 53.849 53.849 53.817 0.032 RESID 109 (D): CB 43.688 43.688 43.433 0.255 RESID 109 (D): H 8.036 8.036 7.856 0.180 RESID 110 (D): N 122.852 122.852 124.571 -1.719 RESID 110 (D): HA 4.095 4.095 4.370 -0.275 RESID 110 (D): C 177.527 177.527 177.540 -0.013 RESID 110 (D): CA 57.388 57.388 57.200 0.188 RESID 110 (D): CB 40.301 40.301 40.760 -0.459 RESID 110 (D): H 8.696 8.696 8.706 -0.010 RESID 111 (E): N 119.144 119.144 120.317 -1.173 RESID 111 (E): HA 3.988 3.988 4.077 -0.089 RESID 111 (E): C 179.942 179.942 178.568 1.374 RESID 111 (E): CA 59.357 59.357 58.715 0.642 RESID 111 (E): CB 28.496 28.496 29.569 -1.073 RESID 111 (E): H 8.213 8.213 8.049 0.164 RESID 112 (E): N 121.400 121.400 120.522 0.878 RESID 112 (E): HA 3.997 3.997 3.956 0.041 RESID 112 (E): C 178.430 178.430 178.515 -0.085 RESID 112 (E): CA 58.749 58.749 59.238 -0.489 RESID 112 (E): CB 29.194 29.194 29.534 -0.340 RESID 112 (E): H 8.234 8.234 8.096 0.138 RESID 113 (A): N 120.316 120.316 122.087 -1.771 RESID 113 (A): HA 3.800 3.800 3.995 -0.195 RESID 113 (A): C 178.430 178.430 179.733 -1.303 RESID 113 (A): CA 55.382 55.382 55.117 0.265 RESID 113 (A): CB 18.602 18.602 18.082 0.520 RESID 113 (A): H 8.118 8.118 7.626 0.492 RESID 114 (L): N 116.901 116.901 117.818 -0.917 RESID 114 (L): HA 3.713 3.713 3.766 -0.053 RESID 114 (L): C 178.431 178.431 179.256 -0.825 RESID 114 (L): CA 57.675 57.675 57.673 0.002 RESID 114 (L): CB 40.936 40.936 41.336 -0.400 RESID 114 (L): H 7.743 7.743 7.486 0.257 RESID 115 (K): N 119.066 119.066 118.117 0.949 RESID 115 (K): HA 3.800 3.800 3.960 -0.160 RESID 115 (K): C 179.404 179.404 179.226 0.178 RESID 115 (K): CA 59.883 59.883 58.470 1.413 RESID 115 (K): CB 32.178 32.178 31.735 0.443 RESID 115 (K): H 7.617 7.617 7.907 -0.290 RESID 116 (I): N 120.613 120.613 119.236 1.377 RESID 116 (I): HA 3.460 3.460 3.631 -0.171 RESID 116 (I): C 177.016 177.016 177.719 -0.703 RESID 116 (I): CA 64.122 64.122 63.084 1.038 RESID 116 (I): CB 36.323 36.323 36.607 -0.284 RESID 116 (I): H 8.004 8.004 7.946 0.058 RESID 117 (V): N 120.234 120.234 120.590 -0.356 RESID 117 (V): HA 3.260 3.260 3.423 -0.163 RESID 117 (V): C 177.746 177.746 177.715 0.031 RESID 117 (V): CA 67.505 67.505 67.200 0.305 RESID 117 (V): CB 30.753 30.753 30.974 -0.222 RESID 117 (V): H 8.121 8.121 7.884 0.237 RESID 118 (R): N 118.415 118.415 118.525 -0.110 RESID 118 (R): HA 3.893 3.893 3.987 -0.094 RESID 118 (R): C 178.966 178.966 178.943 0.023 RESID 118 (R): CA 60.169 60.169 58.966 1.203 RESID 118 (R): CB 29.702 29.702 29.678 0.024 RESID 118 (R): H 8.026 8.026 7.541 0.485 RESID 119 (E): N 122.419 122.419 121.011 1.408 RESID 119 (E): HA 4.027 4.027 4.040 -0.013 RESID 119 (E): C 179.429 179.429 178.722 0.707 RESID 119 (E): CA 59.530 59.530 59.102 0.428 RESID 119 (E): CB 28.961 28.961 29.127 -0.166 RESID 119 (E): H 7.918 7.918 7.816 0.102 RESID 120 (F): N 119.597 119.597 119.228 0.369 RESID 120 (F): HA 4.022 4.022 3.938 0.084 RESID 120 (F): C 177.698 177.698 178.175 -0.477 RESID 120 (F): CA 56.868 56.868 59.957 -3.089 RESID 120 (F): CB 36.753 36.753 37.917 -1.164 RESID 120 (F): H 8.826 8.826 7.949 0.877 RESID 121 (M): N 116.596 116.596 116.330 0.266 RESID 121 (M): HA 3.931 3.931 3.539 0.392 RESID 121 (M): C 179.577 179.577 178.221 1.356 RESID 121 (M): CA 59.785 59.785 58.879 0.906 RESID 121 (M): CB 33.643 33.643 31.664 1.979 RESID 121 (M): H 8.317 8.317 8.259 0.058 RESID 122 (Q): N 120.565 120.565 119.969 0.596 RESID 122 (Q): HA 4.135 4.135 3.891 0.244 RESID 122 (Q): C 178.893 178.893 178.288 0.605 RESID 122 (Q): CA 58.745 58.745 59.271 -0.526 RESID 122 (Q): CB 28.020 28.020 28.619 -0.599 RESID 122 (Q): H 8.054 8.054 7.760 0.294 RESID 123 (K): N 121.605 121.605 119.290 2.315 RESID 123 (K): HA 4.025 4.025 4.055 -0.030 RESID 123 (K): C 179.307 179.307 178.931 0.376 RESID 123 (K): CA 59.243 59.243 58.962 0.281 RESID 123 (K): CB 32.306 32.306 32.390 -0.084 RESID 123 (K): H 8.400 8.400 8.015 0.385 RESID 124 (A): N 121.873 121.873 121.166 0.707 RESID 124 (A): HA 4.144 4.144 4.179 -0.035 RESID 124 (A): C 179.112 179.112 179.786 -0.674 RESID 124 (A): CA 54.652 54.652 54.759 -0.107 RESID 124 (A): CB 18.934 18.934 18.009 0.924 RESID 124 (A): H 8.601 8.601 7.955 0.646 RESID 125 (G): N 104.755 104.755 105.208 -0.453 RESID 125 (G): C 175.553 175.553 175.433 0.120 RESID 125 (G): CA 46.291 46.291 46.440 -0.149 RESID 125 (G): H 7.949 7.949 8.116 -0.167 RESID 126 (S): N 116.080 116.080 114.967 1.113 RESID 126 (S): HA 4.447 4.447 4.341 0.106 RESID 126 (S): C 175.504 175.504 176.372 -0.868 RESID 126 (S): CA 59.965 59.965 59.989 -0.023 RESID 126 (S): CB 63.460 63.460 63.563 -0.103 RESID 126 (S): H 7.861 7.861 7.559 0.302 RESID 127 (L): N 122.372 122.372 122.402 -0.030 RESID 127 (L): HA 4.282 4.282 4.267 0.015 RESID 127 (L): C 177.990 177.990 179.228 -1.238 RESID 127 (L): CA 56.217 56.217 57.764 -1.547 RESID 127 (L): CB 42.073 42.073 41.940 0.133 RESID 127 (L): H 7.882 7.882 7.939 -0.057 RESID 128 (E): N 119.775 119.775 115.257 4.518 RESID 128 (E): HA 3.908 3.908 3.555 0.353 RESID 128 (E): CA 57.611 57.611 56.548 1.063 RESID 128 (E): CB 29.830 29.830 28.812 1.018 RESID 128 (E): H 8.084 8.084 7.768 0.316 RESID 131 (H): N 125.272 125.272 119.924 5.348 RESID 131 (H): H 8.059 8.059 8.055 0.004 N HA C CA CB H RESID 4 (L): 0.735 0.207 -1.590 0.141 1.856 0.324 RESID 5 (I): -1.681 0.240 -1.604 1.438 3.034 0.396 RESID 6 (L): -0.929 0.439 -0.174 -0.559 1.289 0.937 RESID 7 (I): -5.315 0.446 0.040 -2.213 -1.238 -0.200 RESID 8 (N): -0.491 0.510 2.607 -0.648 0.837 -0.136 RESID 9 (T): -1.239 0.101 -4.313 1.123 -3.527 -0.604 RESID 10 (N): -0.970 0.366 -0.259 -2.731 0.176 -0.007 RESID 11 (N): 1.823 -0.204 -0.884 -0.491 -1.824 0.724 RESID 12 (D): 2.335 -0.121 0.483 -0.261 0.314 -0.290 RESID 13 (E): -0.720 -0.110 0.348 0.219 -0.687 -0.322 RESID 14 (L): 3.019 -0.159 -0.580 0.521 -0.527 -0.611 RESID 15 (I): -0.119 -0.356 -0.371 0.753 0.128 0.839 RESID 16 (K): -1.236 -0.214 0.701 1.151 0.235 -0.265 RESID 17 (K): -0.855 -0.113 0.499 0.436 0.562 -0.203 RESID 18 (I): 0.490 -0.252 -0.683 0.383 -0.151 0.975 RESID 19 (K): -1.351 -0.202 -1.372 0.923 0.228 0.761 RESID 20 (K): -2.720 0.010 -0.855 -0.317 -0.022 -0.227 RESID 21 (E): 0.021 -0.086 -0.020 -0.209 0.023 -0.152 RESID 22 (V): -4.582 -0.058 ----- -1.255 -2.336 0.168 RESID 24 (N): ----- 0.017 ----- 3.986 -0.573 ----- RESID 25 (Q): ----- 0.106 -0.739 ----- 0.142 ----- RESID 26 (G): -1.994 ----- 0.281 0.487 ----- 0.196 RESID 27 (Y): -0.745 -0.389 -0.632 0.919 0.002 -0.209 RESID 28 (Q): -4.311 -0.039 -0.045 -0.206 1.547 -0.271 RESID 29 (V): -1.451 0.382 -0.683 -0.622 0.401 0.261 RESID 30 (R): 1.502 0.114 -1.357 0.588 0.219 0.161 RESID 31 (D): -3.287 0.179 -0.537 -1.162 1.069 -0.197 RESID 32 (V): -4.014 -0.096 -0.227 0.076 0.203 -0.194 RESID 33 (N): -0.650 0.059 0.556 0.189 -0.134 0.628 RESID 34 (D): -4.537 -0.187 -0.933 1.022 -0.313 -0.358 RESID 35 (S): -5.096 -0.082 -0.259 0.132 -0.260 0.118 RESID 36 (D): 3.006 0.082 0.777 0.045 -0.397 -0.006 RESID 37 (E): 2.857 -0.018 -0.209 0.239 0.603 0.965 RESID 38 (L): -2.373 -0.125 -0.729 0.629 -0.979 0.259 RESID 39 (K): 0.891 -0.121 0.741 0.450 -0.098 -0.024 RESID 40 (K): 0.656 -0.189 0.129 1.140 -0.030 0.039 RESID 41 (E): 0.188 0.124 0.513 -0.518 -0.967 0.658 RESID 42 (M): 0.526 0.052 0.824 -0.034 -0.345 0.609 RESID 43 (K): 0.803 -0.042 -0.866 0.762 0.273 -0.190 RESID 44 (K): -1.250 -0.296 0.931 1.427 0.259 -0.043 RESID 45 (L): -0.017 -0.131 -1.290 -0.370 -0.190 0.387 RESID 46 (A): -2.785 0.064 -0.171 -0.643 0.325 -0.097 RESID 47 (E): -1.205 0.014 -1.183 -0.928 0.501 -0.177 RESID 48 (E): 3.775 0.382 -2.050 -2.623 1.389 -0.372 RESID 49 (K): 3.032 0.151 1.189 -0.060 1.593 0.741 RESID 50 (N): 0.174 -0.081 1.931 0.772 1.015 0.329 RESID 51 (F): -1.116 0.578 ----- -2.804 -0.465 -0.234 RESID 52 (E): ----- 0.342 -2.422 -0.856 3.840 ----- RESID 53 (K): -2.728 0.714 -0.934 0.147 0.466 -0.432 RESID 54 (I): -0.451 0.200 -1.730 0.503 3.555 0.999 RESID 55 (L): 1.172 0.460 -0.559 0.189 -0.249 0.603 RESID 56 (I): -0.411 0.290 -1.097 0.330 1.514 0.606 RESID 57 (I): -2.141 0.167 -0.209 -1.622 0.451 0.113 RESID 58 (S): -3.611 -0.423 0.152 0.875 1.575 0.350 RESID 59 (N): -3.354 -0.084 0.450 -1.528 -0.322 0.120 RESID 60 (D): -0.527 0.058 0.283 0.225 0.067 0.459 RESID 61 (K): 0.166 -0.449 -0.417 0.931 -0.486 0.213 RESID 62 (Q): -2.232 -0.075 0.679 -0.240 -0.678 0.716 RESID 63 (L): -0.080 0.147 -0.399 -1.163 -0.728 -0.599 RESID 64 (L): -2.235 0.032 -5.979 -0.739 -0.557 -0.153 RESID 65 (K): -0.533 -0.159 -0.648 0.157 0.064 0.243 RESID 66 (E): -0.035 -0.234 -0.370 0.366 0.012 -0.164 RESID 67 (M): -1.634 -0.234 -0.895 0.823 0.799 0.277 RESID 68 (L): -0.595 -0.119 -0.575 0.228 -0.594 0.253 RESID 69 (E): -0.877 0.020 -0.161 -0.023 -0.438 -0.256 RESID 70 (L): -0.839 0.134 0.615 -0.136 -0.007 -0.025 RESID 71 (I): -1.898 0.134 0.549 -1.353 0.499 0.222 RESID 72 (S): 0.685 0.189 0.379 -0.073 -0.318 -0.154 RESID 73 (K): 0.189 0.174 -0.431 -0.958 -0.407 0.301 RESID 74 (L): 0.388 0.134 -0.022 -0.192 -0.809 -0.048 RESID 75 (G): 0.519 ----- 0.396 0.617 ----- 0.287 RESID 76 (Y): -0.031 0.200 -1.148 -1.212 -2.062 -0.138 RESID 77 (K): 0.839 0.287 -1.116 -1.023 -0.834 -0.533 RESID 78 (V): 1.178 0.283 -0.621 -0.907 1.338 -0.335 RESID 79 (F): -0.518 0.074 -0.466 -0.318 -0.257 0.139 RESID 80 (L): -2.136 0.003 -1.113 1.001 -0.162 -0.192 RESID 81 (L): -1.839 0.303 -0.766 -0.749 0.817 0.184 RESID 82 (L): -3.308 -0.057 -0.562 -0.682 1.365 0.639 RESID 83 (Q): -3.141 0.274 0.113 -0.166 -0.917 -0.138 RESID 84 (D): -1.828 -0.484 -0.657 0.472 -0.824 -0.106 RESID 85 (Q): -1.420 0.143 -0.101 -0.014 0.170 0.127 RESID 86 (D): -0.503 -0.111 0.040 0.420 -0.732 0.801 RESID 87 (E): -1.742 -0.054 0.027 -0.213 -0.194 -0.195 RESID 88 (N): 0.083 -0.014 -0.188 -0.350 -0.045 0.634 RESID 89 (E): 0.418 0.029 -0.722 -0.539 -0.325 0.162 RESID 90 (L): -0.967 0.057 -0.742 -1.035 0.499 -0.251 RESID 91 (E): 0.053 0.068 -0.536 -0.480 -0.181 0.113 RESID 92 (E): -0.192 -0.045 -1.262 0.068 -0.385 0.362 RESID 93 (F): -0.160 -0.025 -0.397 0.611 -0.445 0.370 RESID 94 (K): -2.157 -0.289 -1.187 0.784 -0.085 0.405 RESID 95 (R): 0.017 0.010 0.949 0.403 0.035 -0.055 RESID 96 (K): -1.291 -0.011 0.635 -0.126 -0.250 0.155 RESID 97 (I): 1.897 -0.045 0.439 -0.300 -0.898 0.423 RESID 98 (E): -0.374 0.334 1.410 0.087 0.479 0.713 RESID 99 (S): 0.786 0.095 -1.025 -0.117 -0.233 0.416 RESID 100 (Q): 0.451 0.254 -0.347 0.276 0.464 0.252 RESID 101 (G): -2.568 ----- 0.617 0.242 ----- 0.432 RESID 102 (Y): 0.896 0.033 -0.432 1.338 -1.141 -0.490 RESID 103 (E): -0.395 0.172 -0.682 0.666 1.748 -0.091 RESID 104 (V): -1.989 0.600 -1.583 -1.487 1.844 0.619 RESID 105 (R): -3.044 0.125 -1.283 -1.329 -1.123 -0.010 RESID 106 (K): -1.578 0.876 -1.011 -2.227 1.504 0.327 RESID 107 (V): -3.947 0.048 -0.594 -1.057 -0.502 0.506 RESID 108 (T): -5.755 0.136 0.314 0.250 -0.288 -0.079 RESID 109 (D): -0.281 0.035 -0.981 0.032 0.255 0.180 RESID 110 (D): -1.719 -0.275 -0.013 0.188 -0.459 -0.010 RESID 111 (E): -1.173 -0.089 1.374 0.642 -1.073 0.164 RESID 112 (E): 0.878 0.041 -0.085 -0.489 -0.340 0.138 RESID 113 (A): -1.771 -0.195 -1.303 0.265 0.520 0.492 RESID 114 (L): -0.917 -0.053 -0.825 0.002 -0.400 0.257 RESID 115 (K): 0.949 -0.160 0.178 1.413 0.443 -0.290 RESID 116 (I): 1.377 -0.171 -0.703 1.038 -0.284 0.058 RESID 117 (V): -0.356 -0.163 0.031 0.305 -0.222 0.237 RESID 118 (R): -0.110 -0.094 0.023 1.203 0.024 0.485 RESID 119 (E): 1.408 -0.013 0.707 0.428 -0.166 0.102 RESID 120 (F): 0.369 0.084 -0.477 -3.089 -1.164 0.877 RESID 121 (M): 0.266 0.392 1.356 0.906 1.979 0.058 RESID 122 (Q): 0.596 0.244 0.605 -0.526 -0.599 0.294 RESID 123 (K): 2.315 -0.030 0.376 0.281 -0.084 0.385 RESID 124 (A): 0.707 -0.035 -0.674 -0.107 0.924 0.646 RESID 125 (G): -0.453 ----- 0.120 -0.149 ----- -0.167 RESID 126 (S): 1.113 0.106 -0.868 -0.023 -0.103 0.302 RESID 127 (L): -0.030 0.015 -1.238 -1.547 0.133 -0.057 RESID 128 (E): 4.518 0.353 ----- 1.063 1.018 0.316 RESID 131 (H): 5.348 ----- ----- ----- ----- 0.004 DATA CS_STAT_INFO N RMS: 2.026 ppm Count: 122 Average Difference: 0.602 +/- 1.942 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 129 Average Difference: -0.072 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 1.090 ppm Count: 121 Average Difference: 0.356 +/- 1.034 ppm DATA CS_STAT_INFO CA RMS: 0.981 ppm Count: 124 Average Difference: 0.071 +/- 0.982 ppm DATA CS_STAT_INFO CB RMS: 1.015 ppm Count: 121 Average Difference: -0.083 +/- 1.016 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 123 Average Difference: -0.152 +/- 0.372 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (I): HA 4.826 4.826 4.594 0.232 RESID 3 (I): C 173.405 173.405 174.994 -1.589 RESID 3 (I): CA 59.556 59.556 59.403 0.153 RESID 3 (I): CB 40.508 40.508 37.670 2.838 RESID 3 (I): H 8.444 8.444 8.572 -0.128 RESID 4 (L): N 127.785 127.785 128.116 -0.331 RESID 4 (L): HA 5.459 5.459 5.296 0.163 RESID 4 (L): C 174.832 174.832 176.483 -1.651 RESID 4 (L): CA 53.341 53.341 53.230 0.112 RESID 4 (L): CB 45.313 45.313 43.755 1.558 RESID 4 (L): H 9.081 9.081 7.955 1.126 RESID 5 (I): N 123.010 123.010 124.793 -1.783 RESID 5 (I): HA 4.833 4.833 4.526 0.307 RESID 5 (I): C 173.357 173.357 174.881 -1.524 RESID 5 (I): CA 60.544 60.544 59.367 1.177 RESID 5 (I): CB 39.532 39.532 36.536 2.996 RESID 5 (I): H 8.765 8.765 8.285 0.480 RESID 6 (L): N 129.320 129.320 130.221 -0.901 RESID 6 (L): HA 5.346 5.346 5.315 0.031 RESID 6 (L): C 174.795 174.795 175.183 -0.388 RESID 6 (L): CA 53.000 53.000 53.093 -0.093 RESID 6 (L): CB 44.528 44.528 43.973 0.555 RESID 6 (L): H 9.235 9.235 8.482 0.753 RESID 7 (I): N 120.746 120.746 124.798 -4.052 RESID 7 (I): HA 5.181 5.181 4.903 0.278 RESID 7 (I): C 173.819 173.819 174.062 -0.243 RESID 7 (I): CA 58.215 58.215 60.067 -1.852 RESID 7 (I): CB 40.154 40.154 42.086 -1.932 RESID 7 (I): H 8.931 8.931 8.961 -0.030 RESID 8 (N): N 125.539 125.539 124.502 1.037 RESID 8 (N): HA 5.902 5.902 5.344 0.558 RESID 8 (N): C 176.478 176.478 173.667 2.811 RESID 8 (N): CA 51.104 51.104 52.048 -0.944 RESID 8 (N): CB 42.582 42.582 41.161 1.421 RESID 8 (N): H 8.634 8.634 8.725 -0.091 RESID 9 (T): N 118.493 118.493 119.669 -1.176 RESID 9 (T): HA 4.739 4.739 4.716 0.023 RESID 9 (T): C 170.114 170.114 174.258 -4.144 RESID 9 (T): CA 60.689 60.689 60.033 0.656 RESID 9 (T): CB 67.766 67.766 70.719 -2.953 RESID 9 (T): H 8.044 8.044 8.364 -0.321 RESID 10 (N): N 123.266 123.266 126.116 -2.850 RESID 10 (N): HA 4.967 4.967 4.641 0.326 RESID 10 (N): C 174.601 174.601 174.703 -0.102 RESID 10 (N): CA 51.844 51.844 53.800 -1.956 RESID 10 (N): CB 39.316 39.316 39.037 0.279 RESID 10 (N): H 8.440 8.440 8.928 -0.488 RESID 11 (N): N 120.920 120.920 118.061 2.859 RESID 11 (N): HA 4.693 4.693 4.870 -0.177 RESID 11 (N): C 174.333 174.333 175.385 -1.052 RESID 11 (N): CA 52.436 52.436 52.188 0.249 RESID 11 (N): CB 38.349 38.349 40.364 -2.015 RESID 11 (N): H 8.366 8.366 7.513 0.853 RESID 12 (D): N 126.315 126.315 126.269 0.046 RESID 12 (D): HA 4.273 4.273 4.369 -0.096 RESID 12 (D): C 178.089 178.089 177.459 0.630 RESID 12 (D): CA 57.608 57.608 57.731 -0.123 RESID 12 (D): CB 41.161 41.161 40.915 0.246 RESID 12 (D): H 8.586 8.586 8.971 -0.385 RESID 13 (E): N 119.325 119.325 120.000 -0.675 RESID 13 (E): HA 4.026 4.026 4.040 -0.014 RESID 13 (E): C 178.893 178.893 178.781 0.112 RESID 13 (E): CA 59.006 59.006 59.050 -0.043 RESID 13 (E): CB 28.709 28.709 29.620 -0.912 RESID 13 (E): H 8.289 8.289 7.939 0.350 RESID 14 (L): N 121.683 121.683 119.012 2.671 RESID 14 (L): HA 3.985 3.985 4.166 -0.181 RESID 14 (L): C 178.309 178.309 178.969 -0.660 RESID 14 (L): CA 57.261 57.261 56.678 0.583 RESID 14 (L): CB 40.105 40.105 41.045 -0.940 RESID 14 (L): H 7.577 7.577 7.484 0.093 RESID 15 (I): N 119.483 119.483 120.023 -0.540 RESID 15 (I): HA 3.219 3.219 3.535 -0.316 RESID 15 (I): C 177.138 177.138 177.785 -0.647 RESID 15 (I): CA 66.590 66.590 65.802 0.788 RESID 15 (I): CB 37.424 37.424 37.519 -0.095 RESID 15 (I): H 8.238 8.238 7.459 0.779 RESID 16 (K): N 117.596 117.596 118.358 -0.762 RESID 16 (K): HA 3.843 3.843 4.034 -0.191 RESID 16 (K): C 179.577 179.577 178.757 0.820 RESID 16 (K): CA 60.169 60.169 59.383 0.786 RESID 16 (K): CB 32.164 32.164 32.018 0.146 RESID 16 (K): H 7.604 7.604 7.760 -0.156 RESID 17 (K): N 118.832 118.832 119.951 -1.119 RESID 17 (K): HA 3.992 3.992 4.110 -0.118 RESID 17 (K): C 179.380 179.380 178.950 0.430 RESID 17 (K): CA 59.840 59.840 59.457 0.383 RESID 17 (K): CB 33.065 33.065 32.527 0.538 RESID 17 (K): H 7.583 7.583 7.776 -0.193 RESID 18 (I): N 120.961 120.961 120.324 0.637 RESID 18 (I): HA 3.372 3.372 3.652 -0.280 RESID 18 (I): C 176.967 176.967 177.640 -0.673 RESID 18 (I): CA 65.474 65.474 65.064 0.410 RESID 18 (I): CB 37.556 37.556 37.657 -0.101 RESID 18 (I): H 8.785 8.785 8.018 0.767 RESID 19 (K): N 118.324 118.324 119.976 -1.652 RESID 19 (K): HA 3.680 3.680 3.938 -0.258 RESID 19 (K): C 177.746 177.746 179.133 -1.387 RESID 19 (K): CA 60.853 60.853 59.913 0.941 RESID 19 (K): CB 32.326 32.326 32.157 0.169 RESID 19 (K): H 8.532 8.532 7.793 0.739 RESID 20 (K): N 116.284 116.284 118.688 -2.404 RESID 20 (K): HA 4.087 4.087 4.134 -0.047 RESID 20 (K): C 178.406 178.406 179.307 -0.901 RESID 20 (K): CA 58.539 58.539 58.456 0.083 RESID 20 (K): CB 31.981 31.981 31.877 0.104 RESID 20 (K): H 7.303 7.303 7.427 -0.124 RESID 21 (E): N 118.488 118.488 118.885 -0.397 RESID 21 (E): HA 3.963 3.963 4.058 -0.095 RESID 21 (E): C 179.088 179.088 179.331 -0.243 RESID 21 (E): CA 58.894 58.894 59.305 -0.411 RESID 21 (E): CB 29.434 29.434 29.671 -0.237 RESID 21 (E): H 7.665 7.665 7.991 -0.326 RESID 22 (V): N 109.032 109.032 113.979 -4.947 RESID 22 (V): HA 4.132 4.132 4.152 -0.020 RESID 22 (V): CA 62.799 62.799 63.965 -1.166 RESID 22 (V): CB 29.829 29.829 31.750 -1.921 RESID 22 (V): H 8.037 8.037 7.927 0.110 RESID 24 (N): HA 4.717 4.717 4.542 0.175 RESID 24 (N): CA 58.808 58.808 55.355 3.453 RESID 24 (N): CB 38.171 38.171 38.408 -0.237 RESID 25 (Q): HA 4.646 4.646 4.549 0.097 RESID 25 (Q): C 175.692 175.692 176.733 -1.041 RESID 25 (Q): CB 29.018 29.018 29.284 -0.266 RESID 26 (G): N 106.368 106.368 107.286 -0.918 RESID 26 (G): C 174.382 174.382 174.270 0.112 RESID 26 (G): CA 45.957 45.957 45.561 0.396 RESID 26 (G): H 8.020 8.020 7.693 0.327 RESID 27 (Y): N 119.082 119.082 119.077 0.005 RESID 27 (Y): HA 4.433 4.433 4.909 -0.476 RESID 27 (Y): C 174.528 174.528 175.392 -0.864 RESID 27 (Y): CA 58.054 58.054 56.505 1.549 RESID 27 (Y): CB 39.005 39.005 39.959 -0.954 RESID 27 (Y): H 7.845 7.845 8.222 -0.377 RESID 28 (Q): N 120.362 120.362 124.406 -4.044 RESID 28 (Q): HA 4.499 4.499 4.445 0.054 RESID 28 (Q): C 174.625 174.625 175.629 -1.004 RESID 28 (Q): CA 54.380 54.380 55.294 -0.914 RESID 28 (Q): CB 30.455 30.455 28.479 1.976 RESID 28 (Q): H 8.338 8.338 8.377 -0.039 RESID 29 (V): N 123.482 123.482 125.875 -2.393 RESID 29 (V): HA 5.043 5.043 4.665 0.378 RESID 29 (V): C 175.820 175.820 176.407 -0.587 RESID 29 (V): CA 61.488 61.488 62.760 -1.272 RESID 29 (V): CB 32.473 32.473 32.482 -0.009 RESID 29 (V): H 8.776 8.776 8.283 0.493 RESID 30 (R): N 127.787 127.787 127.207 0.580 RESID 30 (R): HA 4.740 4.740 4.761 -0.021 RESID 30 (R): C 173.332 173.332 174.206 -0.874 RESID 30 (R): CA 53.788 53.788 52.856 0.932 RESID 30 (R): CB 32.391 32.391 33.163 -0.772 RESID 30 (R): H 9.135 9.135 8.800 0.335 RESID 31 (D): N 121.895 121.895 120.608 1.287 RESID 31 (D): HA 5.210 5.210 5.548 -0.338 RESID 31 (D): C 175.282 175.282 174.857 0.425 RESID 31 (D): CA 53.370 53.370 52.598 0.772 RESID 31 (D): CB 42.722 42.722 43.996 -1.274 RESID 31 (D): H 8.377 8.377 8.393 -0.016 RESID 32 (V): N 120.426 120.426 119.791 0.635 RESID 32 (V): HA 4.248 4.248 4.280 -0.032 RESID 32 (V): C 174.114 174.114 174.626 -0.512 RESID 32 (V): CA 61.557 61.557 61.535 0.022 RESID 32 (V): CB 33.884 33.884 34.761 -0.877 RESID 32 (V): H 8.441 8.441 8.361 0.080 RESID 33 (N): N 122.700 122.700 123.508 -0.808 RESID 33 (N): HA 4.977 4.977 4.918 0.059 RESID 33 (N): C 174.235 174.235 173.761 0.474 RESID 33 (N): CA 53.396 53.396 53.288 0.107 RESID 33 (N): CB 40.869 40.869 40.976 -0.107 RESID 33 (N): H 9.550 9.550 8.779 0.771 RESID 34 (D): N 114.885 114.885 118.920 -4.035 RESID 34 (D): HA 4.703 4.703 4.817 -0.114 RESID 34 (D): C 175.626 175.626 176.422 -0.796 RESID 34 (D): CA 53.483 53.483 52.577 0.907 RESID 34 (D): CB 42.396 42.396 42.762 -0.366 RESID 34 (D): H 7.616 7.616 7.979 -0.363 RESID 35 (S): N 114.381 114.381 119.832 -5.451 RESID 35 (S): HA 4.046 4.046 4.105 -0.059 RESID 35 (S): C 175.991 175.991 176.209 -0.218 RESID 35 (S): CA 61.446 61.446 61.756 -0.310 RESID 35 (S): CB 62.764 62.764 63.300 -0.536 RESID 35 (S): H 8.869 8.869 8.763 0.106 RESID 36 (D): N 124.695 124.695 121.820 2.875 RESID 36 (D): HA 4.519 4.519 4.414 0.105 RESID 36 (D): C 179.136 179.136 177.947 1.189 RESID 36 (D): CA 57.668 57.668 57.373 0.294 RESID 36 (D): CB 40.284 40.284 41.062 -0.778 RESID 36 (D): H 8.388 8.388 8.288 0.100 RESID 37 (E): N 122.449 122.449 120.044 2.405 RESID 37 (E): HA 4.059 4.059 3.961 0.098 RESID 37 (E): C 178.698 178.698 178.861 -0.163 RESID 37 (E): CA 59.209 59.209 59.119 0.090 RESID 37 (E): CB 29.721 29.721 29.610 0.111 RESID 37 (E): H 9.009 9.009 8.112 0.897 RESID 38 (L): N 119.580 119.580 121.673 -2.093 RESID 38 (L): HA 3.911 3.911 3.985 -0.074 RESID 38 (L): C 177.649 177.649 178.465 -0.816 RESID 38 (L): CA 59.133 59.133 58.293 0.840 RESID 38 (L): CB 41.069 41.069 42.075 -1.006 RESID 38 (L): H 8.203 8.203 7.878 0.325 RESID 39 (K): N 118.404 118.404 118.164 0.240 RESID 39 (K): HA 3.841 3.841 3.945 -0.104 RESID 39 (K): C 179.577 179.577 179.266 0.311 RESID 39 (K): CA 59.866 59.866 59.767 0.099 RESID 39 (K): CB 32.048 32.048 32.205 -0.157 RESID 39 (K): H 7.829 7.829 7.817 0.012 RESID 40 (K): N 119.271 119.271 119.519 -0.248 RESID 40 (K): HA 4.022 4.022 3.978 0.044 RESID 40 (K): C 179.577 179.577 178.884 0.693 RESID 40 (K): CA 59.590 59.590 60.100 -0.510 RESID 40 (K): CB 32.400 32.400 32.278 0.122 RESID 40 (K): H 7.779 7.779 7.956 -0.177 RESID 41 (E): N 119.647 119.647 119.098 0.549 RESID 41 (E): HA 4.263 4.263 4.156 0.107 RESID 41 (E): C 179.504 179.504 178.655 0.849 RESID 41 (E): CA 58.074 58.074 58.361 -0.287 RESID 41 (E): CB 28.246 28.246 29.041 -0.795 RESID 41 (E): H 8.721 8.721 8.040 0.681 RESID 42 (M): N 118.114 118.114 118.309 -0.195 RESID 42 (M): HA 4.383 4.383 4.317 0.066 RESID 42 (M): C 179.185 179.185 178.634 0.551 RESID 42 (M): CA 57.054 57.054 56.943 0.111 RESID 42 (M): CB 31.254 31.254 31.617 -0.363 RESID 42 (M): H 8.779 8.779 7.918 0.861 RESID 43 (K): N 120.740 120.740 120.250 0.490 RESID 43 (K): HA 4.088 4.088 4.047 0.041 RESID 43 (K): C 178.187 178.187 178.962 -0.775 RESID 43 (K): CA 59.390 59.390 58.950 0.440 RESID 43 (K): CB 31.962 31.962 31.944 0.018 RESID 43 (K): H 7.499 7.499 7.611 -0.112 RESID 44 (K): N 118.269 118.269 119.870 -1.601 RESID 44 (K): HA 4.061 4.061 4.150 -0.089 RESID 44 (K): C 179.601 179.601 179.198 0.403 RESID 44 (K): CA 59.500 59.500 59.327 0.173 RESID 44 (K): CB 32.070 32.070 32.213 -0.143 RESID 44 (K): H 7.445 7.445 7.767 -0.322 RESID 45 (L): N 117.785 117.785 117.544 0.241 RESID 45 (L): HA 4.148 4.148 4.029 0.119 RESID 45 (L): C 178.357 178.357 178.306 0.051 RESID 45 (L): CA 57.187 57.187 57.562 -0.376 RESID 45 (L): CB 41.773 41.773 41.780 -0.007 RESID 45 (L): H 8.161 8.161 8.299 -0.138 RESID 46 (A): N 118.538 118.538 119.007 -0.469 RESID 46 (A): HA 4.252 4.252 4.188 0.064 RESID 46 (A): C 178.893 178.893 178.858 0.035 RESID 46 (A): CA 53.672 53.672 53.897 -0.225 RESID 46 (A): CB 18.882 18.882 19.018 -0.136 RESID 46 (A): H 7.637 7.637 7.403 0.234 RESID 47 (E): N 115.492 115.492 118.573 -3.081 RESID 47 (E): HA 4.250 4.250 4.169 0.081 RESID 47 (E): C 176.478 176.478 178.273 -1.795 RESID 47 (E): CA 56.931 56.931 58.617 -1.686 RESID 47 (E): CB 30.417 30.417 30.244 0.173 RESID 47 (E): H 7.713 7.713 7.880 -0.167 RESID 48 (E): N 120.573 120.573 119.687 0.886 RESID 48 (E): HA 4.373 4.373 4.413 -0.040 RESID 48 (E): C 173.624 173.624 175.503 -1.879 RESID 48 (E): CA 56.021 56.021 55.598 0.423 RESID 48 (E): CB 29.910 29.910 28.301 1.609 RESID 48 (E): H 7.748 7.748 8.116 -0.368 RESID 49 (K): N 124.420 124.420 121.648 2.772 RESID 49 (K): HA 4.318 4.318 4.083 0.235 RESID 49 (K): C 176.843 176.843 175.787 1.056 RESID 49 (K): CA 56.517 56.517 56.032 0.485 RESID 49 (K): CB 32.462 32.462 32.398 0.064 RESID 49 (K): H 8.607 8.607 7.417 1.190 RESID 50 (N): N 117.993 117.993 118.216 -0.223 RESID 50 (N): HA 4.624 4.624 4.621 0.003 RESID 50 (N): C 176.454 176.454 175.821 0.633 RESID 50 (N): CA 53.555 53.555 53.553 0.002 RESID 50 (N): CB 39.036 39.036 38.576 0.460 RESID 50 (N): H 8.723 8.723 7.939 0.784 RESID 51 (F): N 120.700 120.700 118.778 1.922 RESID 51 (F): HA 4.758 4.758 4.291 0.467 RESID 51 (F): CA 57.935 57.935 58.916 -0.981 RESID 51 (F): CB 38.975 38.975 38.702 0.273 RESID 51 (F): H 8.341 8.341 8.989 -0.648 RESID 52 (E): HA 4.258 4.258 4.045 0.213 RESID 52 (E): C 173.600 173.600 175.970 -2.370 RESID 52 (E): CA 56.254 56.254 56.450 -0.196 RESID 52 (E): CB 33.459 33.459 30.107 3.352 RESID 53 (K): N 119.964 119.964 123.765 -3.801 RESID 53 (K): HA 4.689 4.689 4.440 0.249 RESID 53 (K): C 174.430 174.430 175.603 -1.173 RESID 53 (K): CA 55.356 55.356 54.571 0.785 RESID 53 (K): CB 31.445 31.445 32.489 -1.044 RESID 53 (K): H 7.962 7.962 8.266 -0.304 RESID 54 (I): N 124.730 124.730 124.077 0.653 RESID 54 (I): HA 4.846 4.846 4.549 0.297 RESID 54 (I): C 173.089 173.089 174.531 -1.442 RESID 54 (I): CA 59.264 59.264 58.790 0.474 RESID 54 (I): CB 41.953 41.953 38.815 3.138 RESID 54 (I): H 8.804 8.804 7.905 0.899 RESID 55 (L): N 130.086 130.086 128.672 1.414 RESID 55 (L): HA 5.641 5.641 5.148 0.493 RESID 55 (L): C 174.430 174.430 175.110 -0.680 RESID 55 (L): CA 53.502 53.502 53.562 -0.060 RESID 55 (L): CB 45.202 45.202 45.011 0.191 RESID 55 (L): H 9.103 9.103 8.291 0.812 RESID 56 (I): N 125.983 125.983 125.819 0.164 RESID 56 (I): HA 5.057 5.057 4.839 0.218 RESID 56 (I): C 174.089 174.089 174.945 -0.856 RESID 56 (I): CA 59.110 59.110 58.809 0.300 RESID 56 (I): CB 39.823 39.823 39.437 0.386 RESID 56 (I): H 9.182 9.182 8.656 0.526 RESID 57 (I): N 127.241 127.241 127.506 -0.265 RESID 57 (I): HA 4.912 4.912 5.245 -0.333 RESID 57 (I): C 174.869 174.869 174.996 -0.127 RESID 57 (I): CA 59.255 59.255 59.718 -0.463 RESID 57 (I): CB 38.951 38.951 41.202 -2.251 RESID 57 (I): H 8.541 8.541 9.034 -0.493 RESID 58 (S): N 119.270 119.270 120.074 -0.804 RESID 58 (S): HA 5.007 5.007 5.308 -0.301 RESID 58 (S): C 174.211 174.211 174.373 -0.162 RESID 58 (S): CA 56.727 56.727 56.452 0.275 RESID 58 (S): CB 66.615 66.615 65.188 1.427 RESID 58 (S): H 8.810 8.810 8.329 0.481 RESID 59 (N): N 122.382 122.382 125.641 -3.259 RESID 59 (N): HA 4.711 4.711 4.969 -0.258 RESID 59 (N): C 174.795 174.795 174.855 -0.060 RESID 59 (N): CA 52.507 52.507 54.275 -1.768 RESID 59 (N): CB 38.962 38.962 39.127 -0.165 RESID 59 (N): H 8.794 8.794 8.369 0.425 RESID 60 (D): N 119.744 119.744 119.212 0.532 RESID 60 (D): HA 4.863 4.863 4.753 0.110 RESID 60 (D): C 176.015 176.015 176.387 -0.372 RESID 60 (D): CA 53.097 53.097 52.892 0.205 RESID 60 (D): CB 42.949 42.949 42.980 -0.031 RESID 60 (D): H 7.857 7.857 7.364 0.493 RESID 61 (K): N 125.818 125.818 125.127 0.691 RESID 61 (K): HA 3.722 3.722 4.034 -0.312 RESID 61 (K): C 177.673 177.673 178.246 -0.573 RESID 61 (K): CA 59.632 59.632 59.529 0.103 RESID 61 (K): CB 31.518 31.518 32.192 -0.674 RESID 61 (K): H 8.904 8.904 8.648 0.256 RESID 62 (Q): N 118.918 118.918 120.304 -1.386 RESID 62 (Q): HA 4.105 4.105 4.184 -0.079 RESID 62 (Q): C 178.747 178.747 177.830 0.917 RESID 62 (Q): CA 58.301 58.301 58.474 -0.173 RESID 62 (Q): CB 27.448 27.448 28.053 -0.605 RESID 62 (Q): H 8.434 8.434 7.834 0.600 RESID 63 (L): N 120.071 120.071 120.046 0.025 RESID 63 (L): HA 4.134 4.134 4.045 0.089 RESID 63 (L): C 178.552 178.552 179.147 -0.595 RESID 63 (L): CA 56.643 56.643 57.536 -0.893 RESID 63 (L): CB 40.894 40.894 41.627 -0.733 RESID 63 (L): H 7.671 7.671 8.123 -0.452 RESID 64 (L): N 117.705 117.705 120.702 -2.997 RESID 64 (L): HA 3.907 3.907 3.922 -0.015 RESID 64 (L): C 172.526 172.526 178.227 -5.701 RESID 64 (L): CA 57.778 57.778 58.526 -0.748 RESID 64 (L): CB 41.350 41.350 41.862 -0.512 RESID 64 (L): H 7.626 7.626 7.918 -0.292 RESID 65 (K): N 118.311 118.311 119.309 -0.998 RESID 65 (K): HA 3.794 3.794 3.840 -0.046 RESID 65 (K): C 178.479 178.479 179.061 -0.582 RESID 65 (K): CA 60.226 60.226 60.190 0.036 RESID 65 (K): CB 32.266 32.266 32.230 0.036 RESID 65 (K): H 8.038 8.038 7.838 0.200 RESID 66 (E): N 119.362 119.362 118.723 0.639 RESID 66 (E): HA 4.026 4.026 4.003 0.023 RESID 66 (E): C 178.893 178.893 178.935 -0.042 RESID 66 (E): CA 59.119 59.119 58.988 0.131 RESID 66 (E): CB 29.262 29.262 29.227 0.035 RESID 66 (E): H 7.803 7.803 8.128 -0.325 RESID 67 (M): N 118.398 118.398 120.296 -1.898 RESID 67 (M): HA 3.948 3.948 4.069 -0.121 RESID 67 (M): C 177.527 177.527 178.295 -0.768 RESID 67 (M): CA 59.963 59.963 58.412 1.551 RESID 67 (M): CB 33.443 33.443 32.294 1.149 RESID 67 (M): H 8.394 8.394 7.821 0.573 RESID 68 (L): N 118.269 118.269 118.261 0.008 RESID 68 (L): HA 3.779 3.779 3.717 0.062 RESID 68 (L): C 178.869 178.869 179.200 -0.331 RESID 68 (L): CA 57.941 57.941 57.761 0.180 RESID 68 (L): CB 40.875 40.875 40.939 -0.064 RESID 68 (L): H 8.471 8.471 8.050 0.421 RESID 69 (E): N 118.681 118.681 118.225 0.456 RESID 69 (E): HA 4.055 4.055 4.205 -0.150 RESID 69 (E): C 179.063 179.063 178.974 0.089 RESID 69 (E): CA 59.424 59.424 58.831 0.593 RESID 69 (E): CB 29.140 29.140 29.706 -0.566 RESID 69 (E): H 7.627 7.627 7.944 -0.317 RESID 70 (L): N 119.503 119.503 119.467 0.036 RESID 70 (L): HA 4.161 4.161 4.165 -0.004 RESID 70 (L): C 179.699 179.699 178.810 0.889 RESID 70 (L): CA 57.774 57.774 57.219 0.555 RESID 70 (L): CB 41.944 41.944 42.442 -0.498 RESID 70 (L): H 7.717 7.717 7.953 -0.236 RESID 71 (I): N 116.791 116.791 119.828 -3.037 RESID 71 (I): HA 3.737 3.737 3.715 0.022 RESID 71 (I): C 178.357 178.357 178.025 0.332 RESID 71 (I): CA 64.242 64.242 65.109 -0.867 RESID 71 (I): CB 37.901 37.901 37.745 0.156 RESID 71 (I): H 8.598 8.598 8.251 0.347 RESID 72 (S): N 116.517 116.517 115.593 0.924 RESID 72 (S): HA 4.365 4.365 4.173 0.192 RESID 72 (S): C 176.845 176.845 175.795 1.050 RESID 72 (S): CA 61.365 61.365 61.299 0.066 RESID 72 (S): CB 62.780 62.780 63.151 -0.371 RESID 72 (S): H 8.023 8.023 8.083 -0.060 RESID 73 (K): N 120.731 120.731 119.604 1.127 RESID 73 (K): HA 4.291 4.291 4.114 0.177 RESID 73 (K): C 177.771 177.771 177.189 0.582 RESID 73 (K): CA 57.476 57.476 58.240 -0.764 RESID 73 (K): CB 32.146 32.146 32.420 -0.274 RESID 73 (K): H 7.723 7.723 7.521 0.202 RESID 74 (L): N 117.572 117.572 117.190 0.382 RESID 74 (L): HA 4.227 4.227 4.187 0.040 RESID 74 (L): C 177.332 177.332 177.191 0.141 RESID 74 (L): CA 55.199 55.199 54.746 0.453 RESID 74 (L): CB 41.486 41.486 42.608 -1.122 RESID 74 (L): H 7.609 7.609 7.039 0.570 RESID 75 (G): N 105.991 105.991 106.741 -0.750 RESID 75 (G): C 174.771 174.771 173.978 0.793 RESID 75 (G): CA 45.842 45.842 45.089 0.753 RESID 75 (G): H 7.925 7.925 7.812 0.113 RESID 76 (Y): N 118.452 118.452 119.140 -0.688 RESID 76 (Y): HA 4.778 4.778 4.655 0.123 RESID 76 (Y): C 175.234 175.234 175.238 -0.004 RESID 76 (Y): CA 55.504 55.504 56.175 -0.671 RESID 76 (Y): CB 37.962 37.962 40.917 -2.955 RESID 76 (Y): H 7.366 7.366 7.449 -0.083 RESID 77 (K): N 122.866 122.866 124.556 -1.690 RESID 77 (K): HA 4.548 4.548 4.400 0.148 RESID 77 (K): C 174.138 174.138 175.479 -1.341 RESID 77 (K): CA 55.070 55.070 55.576 -0.506 RESID 77 (K): CB 32.217 32.217 32.107 0.110 RESID 77 (K): H 8.290 8.290 8.838 -0.548 RESID 78 (V): N 124.071 124.071 126.631 -2.560 RESID 78 (V): HA 5.166 5.166 4.885 0.281 RESID 78 (V): C 174.162 174.162 175.044 -0.882 RESID 78 (V): CA 60.229 60.229 61.144 -0.915 RESID 78 (V): CB 34.355 34.355 32.831 1.524 RESID 78 (V): H 7.830 7.830 8.256 -0.426 RESID 79 (F): N 126.174 126.174 124.904 1.270 RESID 79 (F): HA 4.567 4.567 4.612 -0.045 RESID 79 (F): C 173.357 173.357 174.297 -0.940 RESID 79 (F): CA 55.953 55.953 56.478 -0.525 RESID 79 (F): CB 40.184 40.184 40.167 0.017 RESID 79 (F): H 8.374 8.374 8.401 -0.027 RESID 80 (L): N 123.959 123.959 126.169 -2.210 RESID 80 (L): HA 5.546 5.546 5.206 0.340 RESID 80 (L): C 173.503 173.503 174.542 -1.039 RESID 80 (L): CA 53.998 53.998 53.071 0.927 RESID 80 (L): CB 45.667 45.667 45.089 0.578 RESID 80 (L): H 8.601 8.601 8.810 -0.209 RESID 81 (L): N 126.694 126.694 128.855 -2.161 RESID 81 (L): HA 5.269 5.269 5.079 0.190 RESID 81 (L): C 173.649 173.649 174.415 -0.766 RESID 81 (L): CA 53.064 53.064 53.436 -0.372 RESID 81 (L): CB 45.777 45.777 44.670 1.107 RESID 81 (L): H 9.063 9.063 8.926 0.137 RESID 82 (L): N 124.888 124.888 128.392 -3.504 RESID 82 (L): HA 4.911 4.911 4.631 0.280 RESID 82 (L): C 174.479 174.479 174.914 -0.435 RESID 82 (L): CA 53.135 53.135 54.157 -1.022 RESID 82 (L): CB 44.222 44.222 42.408 1.814 RESID 82 (L): H 8.864 8.864 9.054 -0.190 RESID 83 (Q): N 122.153 122.153 125.452 -3.299 RESID 83 (Q): HA 5.260 5.260 5.175 0.085 RESID 83 (Q): C 174.333 174.333 174.641 -0.308 RESID 83 (Q): CA 54.586 54.586 54.546 0.040 RESID 83 (Q): CB 29.870 29.870 31.042 -1.172 RESID 83 (Q): H 8.437 8.437 8.503 -0.066 RESID 84 (D): N 124.451 124.451 126.142 -1.691 RESID 84 (D): HA 4.502 4.502 4.887 -0.385 RESID 84 (D): C 174.308 174.308 175.400 -1.092 RESID 84 (D): CA 54.015 54.015 53.995 0.021 RESID 84 (D): CB 43.771 43.771 44.078 -0.307 RESID 84 (D): H 8.205 8.205 8.402 -0.197 RESID 85 (Q): N 120.202 120.202 121.668 -1.466 RESID 85 (Q): HA 4.334 4.334 4.202 0.132 RESID 85 (Q): C 175.431 175.431 176.083 -0.652 RESID 85 (Q): CA 56.595 56.595 56.774 -0.179 RESID 85 (Q): CB 29.334 29.334 29.277 0.057 RESID 85 (Q): H 8.617 8.617 8.569 0.048 RESID 86 (D): N 120.508 120.508 121.721 -1.213 RESID 86 (D): HA 4.685 4.685 4.810 -0.125 RESID 86 (D): C 175.747 175.747 175.900 -0.153 RESID 86 (D): CA 53.512 53.512 53.797 -0.285 RESID 86 (D): CB 40.957 40.957 40.850 0.107 RESID 86 (D): H 8.691 8.691 7.814 0.877 RESID 87 (E): N 123.604 123.604 123.204 0.400 RESID 87 (E): HA 4.035 4.035 4.008 0.027 RESID 87 (E): C 177.771 177.771 177.737 0.034 RESID 87 (E): CA 58.522 58.522 59.291 -0.769 RESID 87 (E): CB 29.575 29.575 29.633 -0.058 RESID 87 (E): H 8.642 8.642 8.670 -0.028 RESID 88 (N): N 118.838 118.838 118.600 0.238 RESID 88 (N): HA 4.561 4.561 4.527 0.034 RESID 88 (N): C 177.089 177.089 177.596 -0.507 RESID 88 (N): CA 55.642 55.642 56.140 -0.498 RESID 88 (N): CB 38.166 38.166 37.540 0.626 RESID 88 (N): H 8.527 8.527 8.537 -0.010 RESID 89 (E): N 120.947 120.947 120.841 0.106 RESID 89 (E): HA 4.147 4.147 4.114 0.033 RESID 89 (E): C 178.357 178.357 179.075 -0.718 RESID 89 (E): CA 58.251 58.251 58.396 -0.145 RESID 89 (E): CB 29.244 29.244 29.287 -0.043 RESID 89 (E): H 8.221 8.221 7.743 0.478 RESID 90 (L): N 119.582 119.582 120.505 -0.923 RESID 90 (L): HA 4.205 4.205 4.106 0.099 RESID 90 (L): C 177.917 177.917 178.644 -0.727 RESID 90 (L): CA 56.944 56.944 58.178 -1.234 RESID 90 (L): CB 42.456 42.456 41.756 0.700 RESID 90 (L): H 8.047 8.047 8.339 -0.292 RESID 91 (E): N 119.029 119.029 118.978 0.051 RESID 91 (E): HA 4.073 4.073 4.023 0.050 RESID 91 (E): C 178.284 178.284 178.766 -0.482 RESID 91 (E): CA 59.129 59.129 59.398 -0.269 RESID 91 (E): CB 28.970 28.970 29.247 -0.277 RESID 91 (E): H 7.940 7.940 7.901 0.039 RESID 92 (E): N 118.667 118.667 119.949 -1.282 RESID 92 (E): HA 4.032 4.032 4.033 -0.001 RESID 92 (E): C 178.103 178.103 179.322 -1.219 RESID 92 (E): CA 59.252 59.252 59.201 0.051 RESID 92 (E): CB 28.932 28.932 29.593 -0.661 RESID 92 (E): H 8.088 8.088 7.776 0.312 RESID 93 (F): N 120.118 120.118 119.950 0.168 RESID 93 (F): HA 4.340 4.340 4.243 0.097 RESID 93 (F): C 176.894 176.894 177.180 -0.286 RESID 93 (F): CA 60.445 60.445 60.291 0.154 RESID 93 (F): CB 38.987 38.987 39.290 -0.303 RESID 93 (F): H 8.103 8.103 8.321 -0.218 RESID 94 (K): N 118.941 118.941 120.493 -1.552 RESID 94 (K): HA 3.617 3.617 3.832 -0.215 RESID 94 (K): C 177.600 177.600 178.723 -1.123 RESID 94 (K): CA 60.076 60.076 59.480 0.596 RESID 94 (K): CB 32.465 32.465 32.474 -0.009 RESID 94 (K): H 8.606 8.606 7.925 0.681 RESID 95 (R): N 117.194 117.194 116.609 0.585 RESID 95 (R): HA 4.150 4.150 4.054 0.096 RESID 95 (R): C 179.404 179.404 178.871 0.533 RESID 95 (R): CA 59.103 59.103 59.160 -0.057 RESID 95 (R): CB 29.819 29.819 29.653 0.166 RESID 95 (R): H 8.159 8.159 8.112 0.047 RESID 96 (K): N 119.582 119.582 120.801 -1.219 RESID 96 (K): HA 4.065 4.065 4.107 -0.042 RESID 96 (K): C 179.034 179.034 179.148 -0.114 RESID 96 (K): CA 58.934 58.934 59.007 -0.073 RESID 96 (K): CB 32.069 32.069 32.051 0.018 RESID 96 (K): H 7.786 7.786 7.619 0.167 RESID 97 (I): N 118.550 118.550 119.393 -0.843 RESID 97 (I): HA 3.938 3.938 4.023 -0.085 RESID 97 (I): C 178.284 178.284 178.032 0.252 RESID 97 (I): CA 62.569 62.569 64.194 -1.625 RESID 97 (I): CB 37.206 37.206 37.824 -0.618 RESID 97 (I): H 7.831 7.831 7.397 0.434 RESID 98 (E): N 121.984 121.984 120.679 1.305 RESID 98 (E): HA 4.336 4.336 4.313 0.023 RESID 98 (E): C 180.040 180.040 179.641 0.399 RESID 98 (E): CA 58.950 58.950 58.919 0.031 RESID 98 (E): CB 29.435 29.435 29.150 0.285 RESID 98 (E): H 8.670 8.670 8.133 0.537 RESID 99 (S): N 115.499 115.499 114.848 0.651 RESID 99 (S): HA 4.343 4.343 4.305 0.038 RESID 99 (S): C 174.820 174.820 176.131 -1.311 RESID 99 (S): CA 60.410 60.410 60.780 -0.370 RESID 99 (S): CB 62.680 62.680 63.035 -0.355 RESID 99 (S): H 8.099 8.099 7.659 0.440 RESID 100 (Q): N 119.301 119.301 119.034 0.267 RESID 100 (Q): HA 4.310 4.310 4.309 0.001 RESID 100 (Q): C 175.857 175.857 175.377 0.480 RESID 100 (Q): CA 55.926 55.926 55.968 -0.042 RESID 100 (Q): CB 29.212 29.212 29.342 -0.130 RESID 100 (Q): H 7.623 7.623 7.397 0.226 RESID 101 (G): N 105.765 105.765 106.114 -0.349 RESID 101 (G): C 173.748 173.748 173.718 0.030 RESID 101 (G): CA 45.203 45.203 44.809 0.394 RESID 101 (G): H 7.945 7.945 7.501 0.444 RESID 102 (Y): N 117.993 117.993 117.920 0.073 RESID 102 (Y): HA 4.672 4.672 4.562 0.110 RESID 102 (Y): C 174.747 174.747 174.393 0.354 RESID 102 (Y): CA 56.254 56.254 56.579 -0.325 RESID 102 (Y): CB 39.048 39.048 41.341 -2.293 RESID 102 (Y): H 6.890 6.890 7.344 -0.454 RESID 103 (E): N 122.864 122.864 123.811 -0.947 RESID 103 (E): HA 4.507 4.507 4.480 0.027 RESID 103 (E): C 174.162 174.162 174.885 -0.723 RESID 103 (E): CA 56.384 56.384 56.060 0.324 RESID 103 (E): CB 30.371 30.371 29.725 0.646 RESID 103 (E): H 8.318 8.318 8.879 -0.561 RESID 104 (V): N 124.342 124.342 126.398 -2.056 RESID 104 (V): HA 5.228 5.228 4.714 0.514 RESID 104 (V): C 174.235 174.235 175.344 -1.109 RESID 104 (V): CA 59.280 59.280 60.888 -1.608 RESID 104 (V): CB 34.167 34.167 33.313 0.854 RESID 104 (V): H 8.651 8.651 7.968 0.683 RESID 105 (R): N 124.856 124.856 126.475 -1.619 RESID 105 (R): HA 4.915 4.915 4.795 0.120 RESID 105 (R): C 173.917 173.917 174.346 -0.429 RESID 105 (R): CA 52.465 52.465 53.852 -1.387 RESID 105 (R): CB 32.955 32.955 34.511 -1.556 RESID 105 (R): H 8.705 8.705 8.862 -0.157 RESID 106 (K): N 121.499 121.499 124.446 -2.947 RESID 106 (K): HA 5.578 5.578 5.360 0.218 RESID 106 (K): C 174.820 174.820 176.010 -1.190 RESID 106 (K): CA 53.868 53.868 55.387 -1.519 RESID 106 (K): CB 35.299 35.299 34.194 1.105 RESID 106 (K): H 8.807 8.807 8.572 0.235 RESID 107 (V): N 118.792 118.792 120.338 -1.546 RESID 107 (V): HA 4.615 4.615 4.503 0.112 RESID 107 (V): C 173.332 173.332 173.953 -0.621 RESID 107 (V): CA 60.222 60.222 60.742 -0.520 RESID 107 (V): CB 35.234 35.234 34.794 0.440 RESID 107 (V): H 8.555 8.555 8.318 0.237 RESID 108 (T): N 114.072 114.072 116.041 -1.969 RESID 108 (T): HA 4.781 4.781 4.464 0.317 RESID 108 (T): C 174.625 174.625 174.217 0.408 RESID 108 (T): CA 62.221 62.221 62.078 0.143 RESID 108 (T): CB 69.975 69.975 69.771 0.204 RESID 108 (T): H 8.604 8.604 8.624 -0.020 RESID 109 (D): N 122.574 122.574 123.540 -0.966 RESID 109 (D): HA 4.738 4.738 4.700 0.038 RESID 109 (D): C 175.796 175.796 176.871 -1.075 RESID 109 (D): CA 53.849 53.849 55.349 -1.500 RESID 109 (D): CB 43.688 43.688 42.312 1.376 RESID 109 (D): H 8.036 8.036 8.027 0.009 RESID 110 (D): N 122.852 122.852 123.575 -0.723 RESID 110 (D): HA 4.095 4.095 4.357 -0.262 RESID 110 (D): C 177.527 177.527 177.546 -0.019 RESID 110 (D): CA 57.388 57.388 57.384 0.004 RESID 110 (D): CB 40.301 40.301 40.677 -0.376 RESID 110 (D): H 8.696 8.696 8.842 -0.146 RESID 111 (E): N 119.144 119.144 119.531 -0.387 RESID 111 (E): HA 3.988 3.988 4.056 -0.068 RESID 111 (E): C 179.942 179.942 178.865 1.077 RESID 111 (E): CA 59.357 59.357 59.022 0.335 RESID 111 (E): CB 28.496 28.496 28.762 -0.267 RESID 111 (E): H 8.213 8.213 8.612 -0.399 RESID 112 (E): N 121.400 121.400 119.262 2.138 RESID 112 (E): HA 3.997 3.997 4.173 -0.176 RESID 112 (E): C 178.430 178.430 178.063 0.367 RESID 112 (E): CA 58.749 58.749 57.680 1.069 RESID 112 (E): CB 29.194 29.194 29.416 -0.223 RESID 112 (E): H 8.234 8.234 8.487 -0.253 RESID 113 (A): N 120.316 120.316 122.927 -2.611 RESID 113 (A): HA 3.800 3.800 4.047 -0.247 RESID 113 (A): C 178.430 178.430 179.800 -1.370 RESID 113 (A): CA 55.382 55.382 55.204 0.178 RESID 113 (A): CB 18.602 18.602 18.076 0.526 RESID 113 (A): H 8.118 8.118 7.758 0.360 RESID 114 (L): N 116.901 116.901 116.729 0.172 RESID 114 (L): HA 3.713 3.713 3.896 -0.183 RESID 114 (L): C 178.431 178.431 179.017 -0.586 RESID 114 (L): CA 57.675 57.675 57.440 0.235 RESID 114 (L): CB 40.936 40.936 41.413 -0.477 RESID 114 (L): H 7.743 7.743 7.562 0.181 RESID 115 (K): N 119.066 119.066 117.522 1.544 RESID 115 (K): HA 3.800 3.800 4.098 -0.298 RESID 115 (K): C 179.404 179.404 179.108 0.296 RESID 115 (K): CA 59.883 59.883 57.854 2.029 RESID 115 (K): CB 32.178 32.178 31.681 0.497 RESID 115 (K): H 7.617 7.617 7.320 0.297 RESID 116 (I): N 120.613 120.613 119.461 1.152 RESID 116 (I): HA 3.460 3.460 4.026 -0.566 RESID 116 (I): C 177.016 177.016 177.824 -0.808 RESID 116 (I): CA 64.122 64.122 61.426 2.696 RESID 116 (I): CB 36.323 36.323 36.806 -0.483 RESID 116 (I): H 8.004 8.004 7.927 0.077 RESID 117 (V): N 120.234 120.234 120.751 -0.517 RESID 117 (V): HA 3.260 3.260 3.692 -0.432 RESID 117 (V): C 177.746 177.746 177.599 0.147 RESID 117 (V): CA 67.505 67.505 67.175 0.330 RESID 117 (V): CB 30.753 30.753 31.146 -0.393 RESID 117 (V): H 8.121 8.121 7.859 0.262 RESID 118 (R): N 118.415 118.415 118.333 0.082 RESID 118 (R): HA 3.893 3.893 3.940 -0.047 RESID 118 (R): C 178.966 178.966 178.221 0.745 RESID 118 (R): CA 60.169 60.169 59.119 1.050 RESID 118 (R): CB 29.702 29.702 29.387 0.315 RESID 118 (R): H 8.026 8.026 7.686 0.340 RESID 119 (E): N 122.419 122.419 120.801 1.618 RESID 119 (E): HA 4.027 4.027 3.930 0.097 RESID 119 (E): C 179.429 179.429 178.604 0.825 RESID 119 (E): CA 59.530 59.530 59.128 0.402 RESID 119 (E): CB 28.961 28.961 29.250 -0.289 RESID 119 (E): H 7.918 7.918 7.441 0.477 RESID 120 (F): N 119.597 119.597 118.604 0.993 RESID 120 (F): HA 4.022 4.022 4.030 -0.008 RESID 120 (F): C 177.698 177.698 178.130 -0.432 RESID 120 (F): CA 56.868 56.868 61.246 -4.378 RESID 120 (F): CB 36.753 36.753 38.366 -1.613 RESID 120 (F): H 8.826 8.826 7.514 1.312 RESID 121 (M): N 116.596 116.596 116.875 -0.279 RESID 121 (M): HA 3.931 3.931 3.945 -0.014 RESID 121 (M): C 179.577 179.577 178.860 0.717 RESID 121 (M): CA 59.785 59.785 58.565 1.220 RESID 121 (M): CB 33.643 33.643 31.968 1.675 RESID 121 (M): H 8.317 8.317 8.115 0.202 RESID 122 (Q): N 120.565 120.565 119.910 0.655 RESID 122 (Q): HA 4.135 4.135 4.023 0.112 RESID 122 (Q): C 178.893 178.893 177.964 0.929 RESID 122 (Q): CA 58.745 58.745 58.715 0.030 RESID 122 (Q): CB 28.020 28.020 28.704 -0.684 RESID 122 (Q): H 8.054 8.054 7.759 0.295 RESID 123 (K): N 121.605 121.605 119.458 2.147 RESID 123 (K): HA 4.025 4.025 4.074 -0.049 RESID 123 (K): C 179.307 179.307 179.324 -0.017 RESID 123 (K): CA 59.243 59.243 58.811 0.432 RESID 123 (K): CB 32.306 32.306 32.478 -0.172 RESID 123 (K): H 8.400 8.400 8.102 0.298 RESID 124 (A): N 121.873 121.873 121.857 0.016 RESID 124 (A): HA 4.144 4.144 4.139 0.005 RESID 124 (A): C 179.112 179.112 179.414 -0.302 RESID 124 (A): CA 54.652 54.652 54.821 -0.169 RESID 124 (A): CB 18.934 18.934 17.844 1.090 RESID 124 (A): H 8.601 8.601 7.977 0.624 RESID 125 (G): N 104.755 104.755 104.834 -0.079 RESID 125 (G): C 175.553 175.553 176.114 -0.561 RESID 125 (G): CA 46.291 46.291 47.023 -0.732 RESID 125 (G): H 7.949 7.949 8.245 -0.296 RESID 126 (S): N 116.080 116.080 116.087 -0.007 RESID 126 (S): HA 4.447 4.447 4.189 0.258 RESID 126 (S): C 175.504 175.504 176.320 -0.816 RESID 126 (S): CA 59.965 59.965 60.658 -0.694 RESID 126 (S): CB 63.460 63.460 63.291 0.169 RESID 126 (S): H 7.861 7.861 7.593 0.268 RESID 127 (L): N 122.372 122.372 120.540 1.832 RESID 127 (L): HA 4.282 4.282 4.012 0.270 RESID 127 (L): C 177.990 177.990 178.074 -0.084 RESID 127 (L): CA 56.217 56.217 56.975 -0.758 RESID 127 (L): CB 42.073 42.073 42.205 -0.132 RESID 127 (L): H 7.882 7.882 7.341 0.541 RESID 128 (E): N 119.775 119.775 114.947 4.828 RESID 128 (E): HA 3.908 3.908 4.229 -0.321 RESID 128 (E): CA 57.611 57.611 57.525 0.086 RESID 128 (E): CB 29.830 29.830 30.116 -0.286 RESID 128 (E): H 8.084 8.084 7.909 0.175 RESID 131 (H): N 125.272 125.272 126.917 -1.645 RESID 131 (H): H 8.059 8.059 8.558 -0.499 N HA C CA CB H RESID 4 (L): -0.331 0.163 -1.651 0.112 1.558 1.126 RESID 5 (I): -1.783 0.307 -1.524 1.177 2.996 0.480 RESID 6 (L): -0.901 0.031 -0.388 -0.093 0.555 0.753 RESID 7 (I): -4.052 0.278 -0.243 -1.852 -1.932 -0.030 RESID 8 (N): 1.037 0.558 2.811 -0.944 1.421 -0.091 RESID 9 (T): -1.176 0.023 -4.144 0.656 -2.953 -0.321 RESID 10 (N): -2.850 0.326 -0.102 -1.956 0.279 -0.488 RESID 11 (N): 2.859 -0.177 -1.052 0.249 -2.015 0.853 RESID 12 (D): 0.046 -0.096 0.630 -0.123 0.246 -0.385 RESID 13 (E): -0.675 -0.014 0.112 -0.043 -0.912 0.350 RESID 14 (L): 2.671 -0.181 -0.660 0.583 -0.940 0.093 RESID 15 (I): -0.540 -0.316 -0.647 0.788 -0.095 0.779 RESID 16 (K): -0.762 -0.191 0.820 0.786 0.146 -0.156 RESID 17 (K): -1.119 -0.118 0.430 0.383 0.538 -0.193 RESID 18 (I): 0.637 -0.280 -0.673 0.410 -0.101 0.767 RESID 19 (K): -1.652 -0.258 -1.387 0.941 0.169 0.739 RESID 20 (K): -2.404 -0.047 -0.901 0.083 0.104 -0.124 RESID 21 (E): -0.397 -0.095 -0.243 -0.411 -0.237 -0.326 RESID 22 (V): -4.947 -0.020 ----- -1.166 -1.921 0.110 RESID 24 (N): ----- 0.175 ----- 3.453 -0.237 ----- RESID 25 (Q): ----- 0.097 -1.041 ----- -0.266 ----- RESID 26 (G): -0.918 ----- 0.112 0.396 ----- 0.327 RESID 27 (Y): 0.005 -0.476 -0.864 1.549 -0.954 -0.377 RESID 28 (Q): -4.044 0.054 -1.004 -0.914 1.976 -0.039 RESID 29 (V): -2.393 0.378 -0.587 -1.272 -0.009 0.493 RESID 30 (R): 0.580 -0.021 -0.874 0.932 -0.772 0.335 RESID 31 (D): 1.287 -0.338 0.425 0.772 -1.274 -0.016 RESID 32 (V): 0.635 -0.032 -0.512 0.022 -0.877 0.080 RESID 33 (N): -0.808 0.059 0.474 0.107 -0.107 0.771 RESID 34 (D): -4.035 -0.114 -0.796 0.907 -0.366 -0.363 RESID 35 (S): -5.451 -0.059 -0.218 -0.310 -0.536 0.106 RESID 36 (D): 2.875 0.105 1.189 0.294 -0.778 0.100 RESID 37 (E): 2.405 0.098 -0.163 0.090 0.111 0.897 RESID 38 (L): -2.093 -0.074 -0.816 0.840 -1.006 0.325 RESID 39 (K): 0.240 -0.104 0.311 0.099 -0.157 0.012 RESID 40 (K): -0.248 0.044 0.693 -0.510 0.122 -0.177 RESID 41 (E): 0.549 0.107 0.849 -0.287 -0.795 0.681 RESID 42 (M): -0.195 0.066 0.551 0.111 -0.363 0.861 RESID 43 (K): 0.490 0.041 -0.775 0.440 0.018 -0.112 RESID 44 (K): -1.601 -0.089 0.403 0.173 -0.143 -0.322 RESID 45 (L): 0.241 0.119 0.051 -0.376 -0.007 -0.138 RESID 46 (A): -0.469 0.064 0.035 -0.225 -0.136 0.234 RESID 47 (E): -3.081 0.081 -1.795 -1.686 0.173 -0.167 RESID 48 (E): 0.886 -0.040 -1.879 0.423 1.609 -0.368 RESID 49 (K): 2.772 0.235 1.056 0.485 0.064 1.190 RESID 50 (N): -0.223 0.003 0.633 0.002 0.460 0.784 RESID 51 (F): 1.922 0.467 ----- -0.981 0.273 -0.648 RESID 52 (E): ----- 0.213 -2.370 -0.196 3.352 ----- RESID 53 (K): -3.801 0.249 -1.173 0.785 -1.044 -0.304 RESID 54 (I): 0.653 0.297 -1.442 0.474 3.138 0.899 RESID 55 (L): 1.414 0.493 -0.680 -0.060 0.191 0.812 RESID 56 (I): 0.164 0.218 -0.856 0.300 0.386 0.526 RESID 57 (I): -0.265 -0.333 -0.127 -0.463 -2.251 -0.493 RESID 58 (S): -0.804 -0.301 -0.162 0.275 1.427 0.481 RESID 59 (N): -3.259 -0.258 -0.060 -1.768 -0.165 0.425 RESID 60 (D): 0.532 0.110 -0.372 0.205 -0.031 0.493 RESID 61 (K): 0.691 -0.312 -0.573 0.103 -0.674 0.256 RESID 62 (Q): -1.386 -0.079 0.917 -0.173 -0.605 0.600 RESID 63 (L): 0.025 0.089 -0.595 -0.893 -0.733 -0.452 RESID 64 (L): -2.997 -0.015 -5.701 -0.748 -0.512 -0.292 RESID 65 (K): -0.998 -0.046 -0.582 0.036 0.036 0.200 RESID 66 (E): 0.639 0.023 -0.042 0.131 0.035 -0.325 RESID 67 (M): -1.898 -0.121 -0.768 1.551 1.149 0.573 RESID 68 (L): 0.008 0.062 -0.331 0.180 -0.064 0.421 RESID 69 (E): 0.456 -0.150 0.089 0.593 -0.566 -0.317 RESID 70 (L): 0.036 -0.004 0.889 0.555 -0.498 -0.236 RESID 71 (I): -3.037 0.022 0.332 -0.867 0.156 0.347 RESID 72 (S): 0.924 0.192 1.050 0.066 -0.371 -0.060 RESID 73 (K): 1.127 0.177 0.582 -0.764 -0.274 0.202 RESID 74 (L): 0.382 0.040 0.141 0.453 -1.122 0.570 RESID 75 (G): -0.750 ----- 0.793 0.753 ----- 0.113 RESID 76 (Y): -0.688 0.123 -0.004 -0.671 -2.955 -0.083 RESID 77 (K): -1.690 0.148 -1.341 -0.506 0.110 -0.548 RESID 78 (V): -2.560 0.281 -0.882 -0.915 1.524 -0.426 RESID 79 (F): 1.270 -0.045 -0.940 -0.525 0.017 -0.027 RESID 80 (L): -2.210 0.340 -1.039 0.927 0.578 -0.209 RESID 81 (L): -2.161 0.190 -0.766 -0.372 1.107 0.137 RESID 82 (L): -3.504 0.280 -0.435 -1.022 1.814 -0.190 RESID 83 (Q): -3.299 0.085 -0.308 0.040 -1.172 -0.066 RESID 84 (D): -1.691 -0.385 -1.092 0.021 -0.307 -0.197 RESID 85 (Q): -1.466 0.132 -0.652 -0.179 0.057 0.048 RESID 86 (D): -1.213 -0.125 -0.153 -0.285 0.107 0.877 RESID 87 (E): 0.400 0.027 0.034 -0.769 -0.058 -0.028 RESID 88 (N): 0.238 0.034 -0.507 -0.498 0.626 -0.010 RESID 89 (E): 0.106 0.033 -0.718 -0.145 -0.043 0.478 RESID 90 (L): -0.923 0.099 -0.727 -1.234 0.700 -0.292 RESID 91 (E): 0.051 0.050 -0.482 -0.269 -0.277 0.039 RESID 92 (E): -1.282 -0.001 -1.219 0.051 -0.661 0.312 RESID 93 (F): 0.168 0.097 -0.286 0.154 -0.303 -0.218 RESID 94 (K): -1.552 -0.215 -1.123 0.596 -0.009 0.681 RESID 95 (R): 0.585 0.096 0.533 -0.057 0.166 0.047 RESID 96 (K): -1.219 -0.042 -0.114 -0.073 0.018 0.167 RESID 97 (I): -0.843 -0.085 0.252 -1.625 -0.618 0.434 RESID 98 (E): 1.305 0.023 0.399 0.031 0.285 0.537 RESID 99 (S): 0.651 0.038 -1.311 -0.370 -0.355 0.440 RESID 100 (Q): 0.267 0.001 0.480 -0.042 -0.130 0.226 RESID 101 (G): -0.349 ----- 0.030 0.394 ----- 0.444 RESID 102 (Y): 0.073 0.110 0.354 -0.325 -2.293 -0.454 RESID 103 (E): -0.947 0.027 -0.723 0.324 0.646 -0.561 RESID 104 (V): -2.056 0.514 -1.109 -1.608 0.854 0.683 RESID 105 (R): -1.619 0.120 -0.429 -1.387 -1.556 -0.157 RESID 106 (K): -2.947 0.218 -1.190 -1.519 1.105 0.235 RESID 107 (V): -1.546 0.112 -0.621 -0.520 0.440 0.237 RESID 108 (T): -1.969 0.317 0.408 0.143 0.204 -0.020 RESID 109 (D): -0.966 0.038 -1.075 -1.500 1.376 0.009 RESID 110 (D): -0.723 -0.262 -0.019 0.004 -0.376 -0.146 RESID 111 (E): -0.387 -0.068 1.077 0.335 -0.267 -0.399 RESID 112 (E): 2.138 -0.176 0.367 1.069 -0.223 -0.253 RESID 113 (A): -2.611 -0.247 -1.370 0.178 0.526 0.360 RESID 114 (L): 0.172 -0.183 -0.586 0.235 -0.477 0.181 RESID 115 (K): 1.544 -0.298 0.296 2.029 0.497 0.297 RESID 116 (I): 1.152 -0.566 -0.808 2.696 -0.483 0.077 RESID 117 (V): -0.517 -0.432 0.147 0.330 -0.393 0.262 RESID 118 (R): 0.082 -0.047 0.745 1.050 0.315 0.340 RESID 119 (E): 1.618 0.097 0.825 0.402 -0.289 0.477 RESID 120 (F): 0.993 -0.008 -0.432 -4.378 -1.613 1.312 RESID 121 (M): -0.279 -0.014 0.717 1.220 1.675 0.202 RESID 122 (Q): 0.655 0.112 0.929 0.030 -0.684 0.295 RESID 123 (K): 2.147 -0.049 -0.017 0.432 -0.172 0.298 RESID 124 (A): 0.016 0.005 -0.302 -0.169 1.090 0.624 RESID 125 (G): -0.079 ----- -0.561 -0.732 ----- -0.296 RESID 126 (S): -0.007 0.258 -0.816 -0.694 0.169 0.268 RESID 127 (L): 1.832 0.270 -0.084 -0.758 -0.132 0.541 RESID 128 (E): 4.828 -0.321 ----- 0.086 -0.286 0.175 RESID 131 (H): -1.645 ----- ----- ----- ----- -0.499 DATA CS_STAT_INFO N RMS: 1.797 ppm Count: 122 Average Difference: 0.507 +/- 1.731 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 129 Average Difference: -0.040 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 1.049 ppm Count: 121 Average Difference: 0.352 +/- 0.992 ppm DATA CS_STAT_INFO CA RMS: 0.927 ppm Count: 124 Average Difference: 0.045 +/- 0.929 ppm DATA CS_STAT_INFO CB RMS: 1.048 ppm Count: 121 Average Difference: 0.028 +/- 1.052 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 123 Average Difference: -0.158 +/- 0.422 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (I): HA 4.826 4.826 4.243 0.583 RESID 3 (I): C 173.405 173.405 175.179 -1.774 RESID 3 (I): CA 59.556 59.556 60.519 -0.963 RESID 3 (I): CB 40.508 40.508 39.967 0.541 RESID 3 (I): H 8.444 8.444 8.353 0.091 RESID 4 (L): N 127.785 127.785 127.405 0.380 RESID 4 (L): HA 5.459 5.459 5.357 0.102 RESID 4 (L): C 174.832 174.832 176.445 -1.613 RESID 4 (L): CA 53.341 53.341 53.321 0.020 RESID 4 (L): CB 45.313 45.313 43.449 1.864 RESID 4 (L): H 9.081 9.081 8.591 0.490 RESID 5 (I): N 123.010 123.010 124.688 -1.678 RESID 5 (I): HA 4.833 4.833 4.641 0.192 RESID 5 (I): C 173.357 173.357 174.988 -1.631 RESID 5 (I): CA 60.544 60.544 58.997 1.547 RESID 5 (I): CB 39.532 39.532 36.553 2.979 RESID 5 (I): H 8.765 8.765 8.491 0.274 RESID 6 (L): N 129.320 129.320 130.260 -0.940 RESID 6 (L): HA 5.346 5.346 5.060 0.286 RESID 6 (L): C 174.795 174.795 175.163 -0.368 RESID 6 (L): CA 53.000 53.000 53.521 -0.521 RESID 6 (L): CB 44.528 44.528 43.458 1.070 RESID 6 (L): H 9.235 9.235 8.401 0.834 RESID 7 (I): N 120.746 120.746 125.122 -4.376 RESID 7 (I): HA 5.181 5.181 4.840 0.341 RESID 7 (I): C 173.819 173.819 173.845 -0.026 RESID 7 (I): CA 58.215 58.215 60.260 -2.045 RESID 7 (I): CB 40.154 40.154 41.994 -1.840 RESID 7 (I): H 8.931 8.931 9.074 -0.143 RESID 8 (N): N 125.539 125.539 125.127 0.412 RESID 8 (N): HA 5.902 5.902 5.852 0.050 RESID 8 (N): C 176.478 176.478 173.845 2.633 RESID 8 (N): CA 51.104 51.104 52.078 -0.974 RESID 8 (N): CB 42.582 42.582 41.683 0.899 RESID 8 (N): H 8.634 8.634 9.032 -0.398 RESID 9 (T): N 118.493 118.493 119.569 -1.076 RESID 9 (T): HA 4.739 4.739 4.949 -0.210 RESID 9 (T): C 170.114 170.114 174.493 -4.379 RESID 9 (T): CA 60.689 60.689 59.565 1.124 RESID 9 (T): CB 67.766 67.766 71.823 -4.057 RESID 9 (T): H 8.044 8.044 7.975 0.069 RESID 10 (N): N 123.266 123.266 123.666 -0.400 RESID 10 (N): HA 4.967 4.967 4.611 0.356 RESID 10 (N): C 174.601 174.601 175.047 -0.446 RESID 10 (N): CA 51.844 51.844 55.376 -3.532 RESID 10 (N): CB 39.316 39.316 38.907 0.409 RESID 10 (N): H 8.440 8.440 8.737 -0.297 RESID 11 (N): N 120.920 120.920 118.582 2.338 RESID 11 (N): HA 4.693 4.693 4.971 -0.278 RESID 11 (N): C 174.333 174.333 174.707 -0.374 RESID 11 (N): CA 52.436 52.436 52.371 0.065 RESID 11 (N): CB 38.349 38.349 40.313 -1.964 RESID 11 (N): H 8.366 8.366 7.597 0.769 RESID 12 (D): N 126.315 126.315 123.359 2.956 RESID 12 (D): HA 4.273 4.273 4.353 -0.080 RESID 12 (D): C 178.089 178.089 177.483 0.606 RESID 12 (D): CA 57.608 57.608 57.852 -0.244 RESID 12 (D): CB 41.161 41.161 40.639 0.522 RESID 12 (D): H 8.586 8.586 8.977 -0.391 RESID 13 (E): N 119.325 119.325 120.377 -1.052 RESID 13 (E): HA 4.026 4.026 4.154 -0.128 RESID 13 (E): C 178.893 178.893 178.587 0.306 RESID 13 (E): CA 59.006 59.006 59.221 -0.215 RESID 13 (E): CB 28.709 28.709 29.108 -0.400 RESID 13 (E): H 8.289 8.289 8.842 -0.553 RESID 14 (L): N 121.683 121.683 119.096 2.587 RESID 14 (L): HA 3.985 3.985 4.218 -0.233 RESID 14 (L): C 178.309 178.309 179.477 -1.168 RESID 14 (L): CA 57.261 57.261 56.570 0.691 RESID 14 (L): CB 40.105 40.105 41.054 -0.950 RESID 14 (L): H 7.577 7.577 7.341 0.236 RESID 15 (I): N 119.483 119.483 120.486 -1.003 RESID 15 (I): HA 3.219 3.219 3.517 -0.298 RESID 15 (I): C 177.138 177.138 177.536 -0.398 RESID 15 (I): CA 66.590 66.590 65.887 0.703 RESID 15 (I): CB 37.424 37.424 37.596 -0.172 RESID 15 (I): H 8.238 8.238 7.758 0.480 RESID 16 (K): N 117.596 117.596 118.736 -1.140 RESID 16 (K): HA 3.843 3.843 3.988 -0.145 RESID 16 (K): C 179.577 179.577 179.114 0.463 RESID 16 (K): CA 60.169 60.169 59.425 0.744 RESID 16 (K): CB 32.164 32.164 31.995 0.169 RESID 16 (K): H 7.604 7.604 8.023 -0.419 RESID 17 (K): N 118.832 118.832 119.576 -0.744 RESID 17 (K): HA 3.992 3.992 4.103 -0.111 RESID 17 (K): C 179.380 179.380 178.909 0.471 RESID 17 (K): CA 59.840 59.840 59.363 0.477 RESID 17 (K): CB 33.065 33.065 32.528 0.537 RESID 17 (K): H 7.583 7.583 7.592 -0.009 RESID 18 (I): N 120.961 120.961 120.388 0.573 RESID 18 (I): HA 3.372 3.372 3.632 -0.260 RESID 18 (I): C 176.967 176.967 177.846 -0.879 RESID 18 (I): CA 65.474 65.474 65.046 0.428 RESID 18 (I): CB 37.556 37.556 37.679 -0.123 RESID 18 (I): H 8.785 8.785 7.780 1.005 RESID 19 (K): N 118.324 118.324 119.175 -0.851 RESID 19 (K): HA 3.680 3.680 3.919 -0.239 RESID 19 (K): C 177.746 177.746 178.921 -1.175 RESID 19 (K): CA 60.853 60.853 60.051 0.802 RESID 19 (K): CB 32.326 32.326 32.111 0.215 RESID 19 (K): H 8.532 8.532 8.009 0.523 RESID 20 (K): N 116.284 116.284 118.938 -2.654 RESID 20 (K): HA 4.087 4.087 4.090 -0.003 RESID 20 (K): C 178.406 178.406 179.022 -0.616 RESID 20 (K): CA 58.539 58.539 58.707 -0.168 RESID 20 (K): CB 31.981 31.981 31.725 0.256 RESID 20 (K): H 7.303 7.303 7.404 -0.101 RESID 21 (E): N 118.488 118.488 118.889 -0.401 RESID 21 (E): HA 3.963 3.963 4.021 -0.058 RESID 21 (E): C 179.088 179.088 179.291 -0.203 RESID 21 (E): CA 58.894 58.894 59.232 -0.338 RESID 21 (E): CB 29.434 29.434 29.452 -0.018 RESID 21 (E): H 7.665 7.665 7.929 -0.264 RESID 22 (V): N 109.032 109.032 112.700 -3.668 RESID 22 (V): HA 4.132 4.132 4.188 -0.056 RESID 22 (V): CA 62.799 62.799 64.006 -1.207 RESID 22 (V): CB 29.829 29.829 32.138 -2.309 RESID 22 (V): H 8.037 8.037 7.743 0.294 RESID 24 (N): HA 4.717 4.717 4.580 0.137 RESID 24 (N): CA 58.808 58.808 55.496 3.312 RESID 24 (N): CB 38.171 38.171 38.145 0.026 RESID 25 (Q): HA 4.646 4.646 4.567 0.079 RESID 25 (Q): C 175.692 175.692 176.072 -0.380 RESID 25 (Q): CB 29.018 29.018 29.411 -0.393 RESID 26 (G): N 106.368 106.368 108.644 -2.276 RESID 26 (G): C 174.382 174.382 173.287 1.095 RESID 26 (G): CA 45.957 45.957 45.610 0.347 RESID 26 (G): H 8.020 8.020 7.606 0.414 RESID 27 (Y): N 119.082 119.082 119.240 -0.158 RESID 27 (Y): HA 4.433 4.433 4.899 -0.466 RESID 27 (Y): C 174.528 174.528 175.307 -0.779 RESID 27 (Y): CA 58.054 58.054 56.442 1.612 RESID 27 (Y): CB 39.005 39.005 41.164 -2.159 RESID 27 (Y): H 7.845 7.845 7.646 0.199 RESID 28 (Q): N 120.362 120.362 124.587 -4.225 RESID 28 (Q): HA 4.499 4.499 4.362 0.137 RESID 28 (Q): C 174.625 174.625 175.401 -0.776 RESID 28 (Q): CA 54.380 54.380 55.850 -1.470 RESID 28 (Q): CB 30.455 30.455 29.172 1.283 RESID 28 (Q): H 8.338 8.338 8.561 -0.223 RESID 29 (V): N 123.482 123.482 126.021 -2.539 RESID 29 (V): HA 5.043 5.043 4.622 0.421 RESID 29 (V): C 175.820 175.820 176.319 -0.499 RESID 29 (V): CA 61.488 61.488 62.854 -1.366 RESID 29 (V): CB 32.473 32.473 32.354 0.119 RESID 29 (V): H 8.776 8.776 8.333 0.443 RESID 30 (R): N 127.787 127.787 127.934 -0.147 RESID 30 (R): HA 4.740 4.740 4.620 0.120 RESID 30 (R): C 173.332 173.332 174.679 -1.347 RESID 30 (R): CA 53.788 53.788 53.518 0.270 RESID 30 (R): CB 32.391 32.391 31.040 1.351 RESID 30 (R): H 9.135 9.135 8.925 0.210 RESID 31 (D): N 121.895 121.895 125.882 -3.987 RESID 31 (D): HA 5.210 5.210 4.999 0.211 RESID 31 (D): C 175.282 175.282 175.610 -0.328 RESID 31 (D): CA 53.370 53.370 54.399 -1.029 RESID 31 (D): CB 42.722 42.722 41.715 1.007 RESID 31 (D): H 8.377 8.377 8.668 -0.291 RESID 32 (V): N 120.426 120.426 124.271 -3.845 RESID 32 (V): HA 4.248 4.248 4.390 -0.142 RESID 32 (V): C 174.114 174.114 174.512 -0.398 RESID 32 (V): CA 61.557 61.557 61.409 0.148 RESID 32 (V): CB 33.884 33.884 33.639 0.245 RESID 32 (V): H 8.441 8.441 8.835 -0.394 RESID 33 (N): N 122.700 122.700 123.582 -0.882 RESID 33 (N): HA 4.977 4.977 4.878 0.099 RESID 33 (N): C 174.235 174.235 173.914 0.321 RESID 33 (N): CA 53.396 53.396 53.513 -0.117 RESID 33 (N): CB 40.869 40.869 40.606 0.263 RESID 33 (N): H 9.550 9.550 8.816 0.734 RESID 34 (D): N 114.885 114.885 117.295 -2.410 RESID 34 (D): HA 4.703 4.703 4.782 -0.079 RESID 34 (D): C 175.626 175.626 176.768 -1.142 RESID 34 (D): CA 53.483 53.483 52.242 1.240 RESID 34 (D): CB 42.396 42.396 43.696 -1.300 RESID 34 (D): H 7.616 7.616 7.479 0.137 RESID 35 (S): N 114.381 114.381 119.940 -5.559 RESID 35 (S): HA 4.046 4.046 4.130 -0.084 RESID 35 (S): C 175.991 175.991 176.071 -0.080 RESID 35 (S): CA 61.446 61.446 61.897 -0.451 RESID 35 (S): CB 62.764 62.764 63.155 -0.391 RESID 35 (S): H 8.869 8.869 8.867 0.002 RESID 36 (D): N 124.695 124.695 120.501 4.194 RESID 36 (D): HA 4.519 4.519 4.532 -0.013 RESID 36 (D): C 179.136 179.136 178.032 1.104 RESID 36 (D): CA 57.668 57.668 56.927 0.741 RESID 36 (D): CB 40.284 40.284 41.132 -0.848 RESID 36 (D): H 8.388 8.388 8.073 0.315 RESID 37 (E): N 122.449 122.449 119.493 2.956 RESID 37 (E): HA 4.059 4.059 4.166 -0.107 RESID 37 (E): C 178.698 178.698 178.578 0.120 RESID 37 (E): CA 59.209 59.209 57.841 1.368 RESID 37 (E): CB 29.721 29.721 29.534 0.188 RESID 37 (E): H 9.009 9.009 7.800 1.209 RESID 38 (L): N 119.580 119.580 122.710 -3.130 RESID 38 (L): HA 3.911 3.911 4.074 -0.164 RESID 38 (L): C 177.649 177.649 178.194 -0.545 RESID 38 (L): CA 59.133 59.133 58.205 0.928 RESID 38 (L): CB 41.069 41.069 42.016 -0.947 RESID 38 (L): H 8.203 8.203 8.094 0.109 RESID 39 (K): N 118.404 118.404 117.616 0.788 RESID 39 (K): HA 3.841 3.841 4.003 -0.162 RESID 39 (K): C 179.577 179.577 179.311 0.266 RESID 39 (K): CA 59.866 59.866 58.908 0.958 RESID 39 (K): CB 32.048 32.048 31.658 0.390 RESID 39 (K): H 7.829 7.829 8.115 -0.286 RESID 40 (K): N 119.271 119.271 119.312 -0.041 RESID 40 (K): HA 4.022 4.022 4.124 -0.102 RESID 40 (K): C 179.577 179.577 178.800 0.777 RESID 40 (K): CA 59.590 59.590 58.661 0.929 RESID 40 (K): CB 32.400 32.400 32.063 0.337 RESID 40 (K): H 7.779 7.779 7.370 0.409 RESID 41 (E): N 119.647 119.647 119.123 0.524 RESID 41 (E): HA 4.263 4.263 4.187 0.076 RESID 41 (E): C 179.504 179.504 179.131 0.373 RESID 41 (E): CA 58.074 58.074 58.255 -0.181 RESID 41 (E): CB 28.246 28.246 28.933 -0.687 RESID 41 (E): H 8.721 8.721 7.831 0.890 RESID 42 (M): N 118.114 118.114 118.274 -0.160 RESID 42 (M): HA 4.383 4.383 4.239 0.144 RESID 42 (M): C 179.185 179.185 178.388 0.797 RESID 42 (M): CA 57.054 57.054 57.534 -0.480 RESID 42 (M): CB 31.254 31.254 31.974 -0.720 RESID 42 (M): H 8.779 8.779 8.027 0.752 RESID 43 (K): N 120.740 120.740 119.402 1.338 RESID 43 (K): HA 4.088 4.088 4.011 0.077 RESID 43 (K): C 178.187 178.187 178.992 -0.805 RESID 43 (K): CA 59.390 59.390 59.262 0.128 RESID 43 (K): CB 31.962 31.962 32.130 -0.168 RESID 43 (K): H 7.499 7.499 7.791 -0.292 RESID 44 (K): N 118.269 118.269 119.576 -1.307 RESID 44 (K): HA 4.061 4.061 4.145 -0.084 RESID 44 (K): C 179.601 179.601 179.069 0.532 RESID 44 (K): CA 59.500 59.500 58.149 1.351 RESID 44 (K): CB 32.070 32.070 31.857 0.213 RESID 44 (K): H 7.445 7.445 7.667 -0.222 RESID 45 (L): N 117.785 117.785 117.884 -0.099 RESID 45 (L): HA 4.148 4.148 3.962 0.186 RESID 45 (L): C 178.357 178.357 178.706 -0.349 RESID 45 (L): CA 57.187 57.187 57.721 -0.534 RESID 45 (L): CB 41.773 41.773 41.322 0.451 RESID 45 (L): H 8.161 8.161 8.182 -0.021 RESID 46 (A): N 118.538 118.538 120.908 -2.370 RESID 46 (A): HA 4.252 4.252 4.323 -0.071 RESID 46 (A): C 178.893 178.893 179.876 -0.983 RESID 46 (A): CA 53.672 53.672 53.863 -0.191 RESID 46 (A): CB 18.882 18.882 18.827 0.055 RESID 46 (A): H 7.637 7.637 7.483 0.154 RESID 47 (E): N 115.492 115.492 119.715 -4.223 RESID 47 (E): HA 4.250 4.250 4.167 0.083 RESID 47 (E): C 176.478 176.478 178.725 -2.247 RESID 47 (E): CA 56.931 56.931 58.775 -1.844 RESID 47 (E): CB 30.417 30.417 30.033 0.384 RESID 47 (E): H 7.713 7.713 7.853 -0.140 RESID 48 (E): N 120.573 120.573 118.157 2.416 RESID 48 (E): HA 4.373 4.373 4.464 -0.091 RESID 48 (E): C 173.624 173.624 175.152 -1.528 RESID 48 (E): CA 56.021 56.021 55.351 0.670 RESID 48 (E): CB 29.910 29.910 29.159 0.751 RESID 48 (E): H 7.748 7.748 7.967 -0.219 RESID 49 (K): N 124.420 124.420 121.621 2.799 RESID 49 (K): HA 4.318 4.318 4.009 0.309 RESID 49 (K): C 176.843 176.843 175.625 1.218 RESID 49 (K): CA 56.517 56.517 57.146 -0.629 RESID 49 (K): CB 32.462 32.462 31.407 1.055 RESID 49 (K): H 8.607 8.607 7.192 1.415 RESID 50 (N): N 117.993 117.993 122.571 -4.578 RESID 50 (N): HA 4.624 4.624 4.628 -0.004 RESID 50 (N): C 176.454 176.454 174.897 1.557 RESID 50 (N): CA 53.555 53.555 51.894 1.661 RESID 50 (N): CB 39.036 39.036 40.116 -1.080 RESID 50 (N): H 8.723 8.723 7.761 0.962 RESID 51 (F): N 120.700 120.700 114.811 5.889 RESID 51 (F): HA 4.758 4.758 4.519 0.239 RESID 51 (F): CA 57.935 57.935 59.295 -1.360 RESID 51 (F): CB 38.975 38.975 38.921 0.054 RESID 51 (F): H 8.341 8.341 8.232 0.109 RESID 52 (E): HA 4.258 4.258 4.038 0.220 RESID 52 (E): C 173.600 173.600 175.694 -2.094 RESID 52 (E): CA 56.254 56.254 56.345 -0.091 RESID 52 (E): CB 33.459 33.459 29.238 4.221 RESID 53 (K): N 119.964 119.964 124.986 -5.022 RESID 53 (K): HA 4.689 4.689 4.248 0.441 RESID 53 (K): C 174.430 174.430 175.598 -1.168 RESID 53 (K): CA 55.356 55.356 55.929 -0.573 RESID 53 (K): CB 31.445 31.445 33.101 -1.656 RESID 53 (K): H 7.962 7.962 8.160 -0.198 RESID 54 (I): N 124.730 124.730 121.013 3.717 RESID 54 (I): HA 4.846 4.846 4.662 0.184 RESID 54 (I): C 173.089 173.089 174.754 -1.665 RESID 54 (I): CA 59.264 59.264 58.682 0.582 RESID 54 (I): CB 41.953 41.953 40.414 1.539 RESID 54 (I): H 8.804 8.804 7.901 0.903 RESID 55 (L): N 130.086 130.086 127.614 2.472 RESID 55 (L): HA 5.641 5.641 5.136 0.505 RESID 55 (L): C 174.430 174.430 175.047 -0.617 RESID 55 (L): CA 53.502 53.502 53.429 0.073 RESID 55 (L): CB 45.202 45.202 45.145 0.057 RESID 55 (L): H 9.103 9.103 8.338 0.765 RESID 56 (I): N 125.983 125.983 126.086 -0.103 RESID 56 (I): HA 5.057 5.057 4.741 0.316 RESID 56 (I): C 174.089 174.089 175.033 -0.944 RESID 56 (I): CA 59.110 59.110 58.840 0.270 RESID 56 (I): CB 39.823 39.823 39.089 0.734 RESID 56 (I): H 9.182 9.182 8.589 0.593 RESID 57 (I): N 127.241 127.241 128.328 -1.087 RESID 57 (I): HA 4.912 4.912 4.923 -0.011 RESID 57 (I): C 174.869 174.869 175.088 -0.219 RESID 57 (I): CA 59.255 59.255 60.293 -1.038 RESID 57 (I): CB 38.951 38.951 39.613 -0.662 RESID 57 (I): H 8.541 8.541 8.604 -0.063 RESID 58 (S): N 119.270 119.270 122.212 -2.942 RESID 58 (S): HA 5.007 5.007 5.457 -0.450 RESID 58 (S): C 174.211 174.211 174.388 -0.177 RESID 58 (S): CA 56.727 56.727 55.806 0.921 RESID 58 (S): CB 66.615 66.615 65.107 1.508 RESID 58 (S): H 8.810 8.810 8.723 0.087 RESID 59 (N): N 122.382 122.382 125.409 -3.027 RESID 59 (N): HA 4.711 4.711 4.895 -0.184 RESID 59 (N): C 174.795 174.795 174.398 0.397 RESID 59 (N): CA 52.507 52.507 53.437 -0.930 RESID 59 (N): CB 38.962 38.962 39.635 -0.673 RESID 59 (N): H 8.794 8.794 8.348 0.446 RESID 60 (D): N 119.744 119.744 119.575 0.169 RESID 60 (D): HA 4.863 4.863 4.816 0.047 RESID 60 (D): C 176.015 176.015 175.692 0.323 RESID 60 (D): CA 53.097 53.097 52.642 0.455 RESID 60 (D): CB 42.949 42.949 44.020 -1.071 RESID 60 (D): H 7.857 7.857 7.361 0.496 RESID 61 (K): N 125.818 125.818 123.848 1.970 RESID 61 (K): HA 3.722 3.722 3.900 -0.178 RESID 61 (K): C 177.673 177.673 178.089 -0.416 RESID 61 (K): CA 59.632 59.632 59.739 -0.107 RESID 61 (K): CB 31.518 31.518 31.523 -0.004 RESID 61 (K): H 8.904 8.904 8.471 0.433 RESID 62 (Q): N 118.918 118.918 119.119 -0.201 RESID 62 (Q): HA 4.105 4.105 4.173 -0.068 RESID 62 (Q): C 178.747 178.747 177.972 0.775 RESID 62 (Q): CA 58.301 58.301 58.757 -0.456 RESID 62 (Q): CB 27.448 27.448 28.103 -0.655 RESID 62 (Q): H 8.434 8.434 8.610 -0.176 RESID 63 (L): N 120.071 120.071 119.921 0.150 RESID 63 (L): HA 4.134 4.134 3.959 0.175 RESID 63 (L): C 178.552 178.552 178.822 -0.270 RESID 63 (L): CA 56.643 56.643 57.679 -1.036 RESID 63 (L): CB 40.894 40.894 41.591 -0.697 RESID 63 (L): H 7.671 7.671 7.773 -0.102 RESID 64 (L): N 117.705 117.705 119.849 -2.144 RESID 64 (L): HA 3.907 3.907 3.970 -0.063 RESID 64 (L): C 172.526 172.526 178.706 -6.180 RESID 64 (L): CA 57.778 57.778 58.062 -0.284 RESID 64 (L): CB 41.350 41.350 41.926 -0.576 RESID 64 (L): H 7.626 7.626 7.724 -0.098 RESID 65 (K): N 118.311 118.311 118.897 -0.586 RESID 65 (K): HA 3.794 3.794 3.841 -0.047 RESID 65 (K): C 178.479 178.479 178.987 -0.508 RESID 65 (K): CA 60.226 60.226 60.115 0.111 RESID 65 (K): CB 32.266 32.266 32.203 0.063 RESID 65 (K): H 8.038 8.038 7.880 0.158 RESID 66 (E): N 119.362 119.362 119.073 0.289 RESID 66 (E): HA 4.026 4.026 3.991 0.035 RESID 66 (E): C 178.893 178.893 179.021 -0.128 RESID 66 (E): CA 59.119 59.119 58.925 0.194 RESID 66 (E): CB 29.262 29.262 29.171 0.091 RESID 66 (E): H 7.803 7.803 7.736 0.067 RESID 67 (M): N 118.398 118.398 120.128 -1.730 RESID 67 (M): HA 3.948 3.948 4.015 -0.067 RESID 67 (M): C 177.527 177.527 178.372 -0.845 RESID 67 (M): CA 59.963 59.963 59.492 0.471 RESID 67 (M): CB 33.443 33.443 32.604 0.839 RESID 67 (M): H 8.394 8.394 8.203 0.191 RESID 68 (L): N 118.269 118.269 118.376 -0.107 RESID 68 (L): HA 3.779 3.779 3.831 -0.052 RESID 68 (L): C 178.869 178.869 179.173 -0.304 RESID 68 (L): CA 57.941 57.941 57.552 0.389 RESID 68 (L): CB 40.875 40.875 41.241 -0.366 RESID 68 (L): H 8.471 8.471 7.873 0.598 RESID 69 (E): N 118.681 118.681 118.925 -0.244 RESID 69 (E): HA 4.055 4.055 4.095 -0.040 RESID 69 (E): C 179.063 179.063 179.261 -0.198 RESID 69 (E): CA 59.424 59.424 59.240 0.184 RESID 69 (E): CB 29.140 29.140 29.610 -0.470 RESID 69 (E): H 7.627 7.627 7.871 -0.244 RESID 70 (L): N 119.503 119.503 120.368 -0.865 RESID 70 (L): HA 4.161 4.161 4.093 0.068 RESID 70 (L): C 179.699 179.699 179.118 0.581 RESID 70 (L): CA 57.774 57.774 57.851 -0.077 RESID 70 (L): CB 41.944 41.944 42.111 -0.167 RESID 70 (L): H 7.717 7.717 7.841 -0.124 RESID 71 (I): N 116.791 116.791 119.302 -2.511 RESID 71 (I): HA 3.737 3.737 3.735 0.002 RESID 71 (I): C 178.357 178.357 177.945 0.412 RESID 71 (I): CA 64.242 64.242 65.029 -0.787 RESID 71 (I): CB 37.901 37.901 37.748 0.153 RESID 71 (I): H 8.598 8.598 8.347 0.251 RESID 72 (S): N 116.517 116.517 115.333 1.184 RESID 72 (S): HA 4.365 4.365 4.160 0.205 RESID 72 (S): C 176.845 176.845 176.250 0.595 RESID 72 (S): CA 61.365 61.365 61.575 -0.210 RESID 72 (S): CB 62.780 62.780 63.080 -0.300 RESID 72 (S): H 8.023 8.023 8.218 -0.195 RESID 73 (K): N 120.731 120.731 119.839 0.892 RESID 73 (K): HA 4.291 4.291 4.093 0.198 RESID 73 (K): C 177.771 177.771 178.706 -0.935 RESID 73 (K): CA 57.476 57.476 57.896 -0.420 RESID 73 (K): CB 32.146 32.146 32.056 0.090 RESID 73 (K): H 7.723 7.723 7.529 0.194 RESID 74 (L): N 117.572 117.572 117.993 -0.421 RESID 74 (L): HA 4.227 4.227 3.983 0.244 RESID 74 (L): C 177.332 177.332 177.086 0.246 RESID 74 (L): CA 55.199 55.199 55.456 -0.257 RESID 74 (L): CB 41.486 41.486 42.288 -0.802 RESID 74 (L): H 7.609 7.609 7.347 0.262 RESID 75 (G): N 105.991 105.991 105.347 0.644 RESID 75 (G): C 174.771 174.771 174.031 0.740 RESID 75 (G): CA 45.842 45.842 45.195 0.647 RESID 75 (G): H 7.925 7.925 7.547 0.378 RESID 76 (Y): N 118.452 118.452 119.391 -0.939 RESID 76 (Y): HA 4.778 4.778 4.595 0.183 RESID 76 (Y): C 175.234 175.234 175.192 0.042 RESID 76 (Y): CA 55.504 55.504 56.057 -0.553 RESID 76 (Y): CB 37.962 37.962 41.642 -3.680 RESID 76 (Y): H 7.366 7.366 7.365 0.001 RESID 77 (K): N 122.866 122.866 123.601 -0.735 RESID 77 (K): HA 4.548 4.548 4.166 0.382 RESID 77 (K): C 174.138 174.138 175.270 -1.132 RESID 77 (K): CA 55.070 55.070 56.099 -1.029 RESID 77 (K): CB 32.217 32.217 31.927 0.290 RESID 77 (K): H 8.290 8.290 8.752 -0.462 RESID 78 (V): N 124.071 124.071 126.726 -2.655 RESID 78 (V): HA 5.166 5.166 5.057 0.109 RESID 78 (V): C 174.162 174.162 174.534 -0.372 RESID 78 (V): CA 60.229 60.229 60.664 -0.435 RESID 78 (V): CB 34.355 34.355 33.849 0.506 RESID 78 (V): H 7.830 7.830 8.251 -0.421 RESID 79 (F): N 126.174 126.174 126.316 -0.142 RESID 79 (F): HA 4.567 4.567 4.666 -0.099 RESID 79 (F): C 173.357 173.357 174.454 -1.097 RESID 79 (F): CA 55.953 55.953 56.392 -0.439 RESID 79 (F): CB 40.184 40.184 39.447 0.737 RESID 79 (F): H 8.374 8.374 8.319 0.055 RESID 80 (L): N 123.959 123.959 126.416 -2.457 RESID 80 (L): HA 5.546 5.546 5.377 0.169 RESID 80 (L): C 173.503 173.503 174.798 -1.295 RESID 80 (L): CA 53.998 53.998 53.266 0.733 RESID 80 (L): CB 45.667 45.667 45.208 0.459 RESID 80 (L): H 8.601 8.601 8.718 -0.117 RESID 81 (L): N 126.694 126.694 128.719 -2.025 RESID 81 (L): HA 5.269 5.269 5.402 -0.133 RESID 81 (L): C 173.649 173.649 174.490 -0.841 RESID 81 (L): CA 53.064 53.064 53.357 -0.293 RESID 81 (L): CB 45.777 45.777 44.869 0.908 RESID 81 (L): H 9.063 9.063 9.083 -0.020 RESID 82 (L): N 124.888 124.888 128.415 -3.527 RESID 82 (L): HA 4.911 4.911 4.732 0.179 RESID 82 (L): C 174.479 174.479 174.997 -0.518 RESID 82 (L): CA 53.135 53.135 53.989 -0.854 RESID 82 (L): CB 44.222 44.222 42.781 1.441 RESID 82 (L): H 8.864 8.864 9.075 -0.211 RESID 83 (Q): N 122.153 122.153 125.304 -3.151 RESID 83 (Q): HA 5.260 5.260 5.162 0.098 RESID 83 (Q): C 174.333 174.333 174.766 -0.433 RESID 83 (Q): CA 54.586 54.586 54.544 0.042 RESID 83 (Q): CB 29.870 29.870 31.143 -1.273 RESID 83 (Q): H 8.437 8.437 8.819 -0.382 RESID 84 (D): N 124.451 124.451 125.878 -1.427 RESID 84 (D): HA 4.502 4.502 5.095 -0.593 RESID 84 (D): C 174.308 174.308 175.890 -1.582 RESID 84 (D): CA 54.015 54.015 53.467 0.548 RESID 84 (D): CB 43.771 43.771 43.734 0.036 RESID 84 (D): H 8.205 8.205 8.243 -0.038 RESID 85 (Q): N 120.202 120.202 120.944 -0.742 RESID 85 (Q): HA 4.334 4.334 4.219 0.115 RESID 85 (Q): C 175.431 175.431 176.258 -0.827 RESID 85 (Q): CA 56.595 56.595 56.724 -0.129 RESID 85 (Q): CB 29.334 29.334 29.294 0.040 RESID 85 (Q): H 8.617 8.617 8.526 0.091 RESID 86 (D): N 120.508 120.508 122.416 -1.908 RESID 86 (D): HA 4.685 4.685 4.775 -0.090 RESID 86 (D): C 175.747 175.747 175.839 -0.092 RESID 86 (D): CA 53.512 53.512 54.093 -0.581 RESID 86 (D): CB 40.957 40.957 40.659 0.298 RESID 86 (D): H 8.691 8.691 7.992 0.699 RESID 87 (E): N 123.604 123.604 122.981 0.623 RESID 87 (E): HA 4.035 4.035 4.067 -0.032 RESID 87 (E): C 177.771 177.771 177.736 0.035 RESID 87 (E): CA 58.522 58.522 59.210 -0.688 RESID 87 (E): CB 29.575 29.575 29.757 -0.182 RESID 87 (E): H 8.642 8.642 8.579 0.063 RESID 88 (N): N 118.838 118.838 117.632 1.206 RESID 88 (N): HA 4.561 4.561 4.519 0.042 RESID 88 (N): C 177.089 177.089 177.433 -0.344 RESID 88 (N): CA 55.642 55.642 56.092 -0.450 RESID 88 (N): CB 38.166 38.166 37.664 0.502 RESID 88 (N): H 8.527 8.527 8.653 -0.126 RESID 89 (E): N 120.947 120.947 121.102 -0.155 RESID 89 (E): HA 4.147 4.147 4.123 0.024 RESID 89 (E): C 178.357 178.357 178.895 -0.538 RESID 89 (E): CA 58.251 58.251 58.839 -0.588 RESID 89 (E): CB 29.244 29.244 29.592 -0.348 RESID 89 (E): H 8.221 8.221 7.667 0.554 RESID 90 (L): N 119.582 119.582 121.119 -1.537 RESID 90 (L): HA 4.205 4.205 4.108 0.097 RESID 90 (L): C 177.917 177.917 178.602 -0.685 RESID 90 (L): CA 56.944 56.944 58.209 -1.265 RESID 90 (L): CB 42.456 42.456 41.905 0.551 RESID 90 (L): H 8.047 8.047 8.288 -0.241 RESID 91 (E): N 119.029 119.029 119.026 0.003 RESID 91 (E): HA 4.073 4.073 4.044 0.029 RESID 91 (E): C 178.284 178.284 178.774 -0.490 RESID 91 (E): CA 59.129 59.129 59.295 -0.167 RESID 91 (E): CB 28.970 28.970 29.056 -0.086 RESID 91 (E): H 7.940 7.940 7.993 -0.053 RESID 92 (E): N 118.667 118.667 119.596 -0.929 RESID 92 (E): HA 4.032 4.032 4.038 -0.006 RESID 92 (E): C 178.103 178.103 179.203 -1.100 RESID 92 (E): CA 59.252 59.252 59.279 -0.027 RESID 92 (E): CB 28.932 28.932 29.309 -0.377 RESID 92 (E): H 8.088 8.088 7.805 0.283 RESID 93 (F): N 120.118 120.118 120.230 -0.112 RESID 93 (F): HA 4.340 4.340 4.204 0.136 RESID 93 (F): C 176.894 176.894 177.439 -0.545 RESID 93 (F): CA 60.445 60.445 60.708 -0.263 RESID 93 (F): CB 38.987 38.987 39.325 -0.338 RESID 93 (F): H 8.103 8.103 8.373 -0.270 RESID 94 (K): N 118.941 118.941 120.342 -1.401 RESID 94 (K): HA 3.617 3.617 3.816 -0.199 RESID 94 (K): C 177.600 177.600 178.636 -1.036 RESID 94 (K): CA 60.076 60.076 59.389 0.687 RESID 94 (K): CB 32.465 32.465 32.541 -0.076 RESID 94 (K): H 8.606 8.606 8.133 0.473 RESID 95 (R): N 117.194 117.194 116.953 0.241 RESID 95 (R): HA 4.150 4.150 4.055 0.095 RESID 95 (R): C 179.404 179.404 178.821 0.583 RESID 95 (R): CA 59.103 59.103 59.096 0.007 RESID 95 (R): CB 29.819 29.819 29.627 0.192 RESID 95 (R): H 8.159 8.159 8.218 -0.059 RESID 96 (K): N 119.582 119.582 120.221 -0.639 RESID 96 (K): HA 4.065 4.065 4.049 0.016 RESID 96 (K): C 179.034 179.034 179.051 -0.017 RESID 96 (K): CA 58.934 58.934 59.224 -0.290 RESID 96 (K): CB 32.069 32.069 32.004 0.065 RESID 96 (K): H 7.786 7.786 7.691 0.095 RESID 97 (I): N 118.550 118.550 118.440 0.110 RESID 97 (I): HA 3.938 3.938 3.769 0.169 RESID 97 (I): C 178.284 178.284 177.494 0.790 RESID 97 (I): CA 62.569 62.569 63.791 -1.222 RESID 97 (I): CB 37.206 37.206 37.835 -0.629 RESID 97 (I): H 7.831 7.831 7.211 0.620 RESID 98 (E): N 121.984 121.984 121.226 0.758 RESID 98 (E): HA 4.336 4.336 4.253 0.083 RESID 98 (E): C 180.040 180.040 179.386 0.654 RESID 98 (E): CA 58.950 58.950 59.279 -0.329 RESID 98 (E): CB 29.435 29.435 29.585 -0.150 RESID 98 (E): H 8.670 8.670 8.337 0.333 RESID 99 (S): N 115.499 115.499 115.132 0.367 RESID 99 (S): HA 4.343 4.343 4.304 0.039 RESID 99 (S): C 174.820 174.820 176.211 -1.391 RESID 99 (S): CA 60.410 60.410 60.628 -0.218 RESID 99 (S): CB 62.680 62.680 63.195 -0.515 RESID 99 (S): H 8.099 8.099 7.734 0.365 RESID 100 (Q): N 119.301 119.301 118.587 0.714 RESID 100 (Q): HA 4.310 4.310 4.261 0.049 RESID 100 (Q): C 175.857 175.857 176.103 -0.246 RESID 100 (Q): CA 55.926 55.926 56.368 -0.442 RESID 100 (Q): CB 29.212 29.212 29.377 -0.165 RESID 100 (Q): H 7.623 7.623 7.678 -0.055 RESID 101 (G): N 105.765 105.765 105.754 0.011 RESID 101 (G): C 173.748 173.748 173.361 0.387 RESID 101 (G): CA 45.203 45.203 44.592 0.611 RESID 101 (G): H 7.945 7.945 7.625 0.320 RESID 102 (Y): N 117.993 117.993 117.734 0.259 RESID 102 (Y): HA 4.672 4.672 4.636 0.036 RESID 102 (Y): C 174.747 174.747 174.413 0.334 RESID 102 (Y): CA 56.254 56.254 56.800 -0.546 RESID 102 (Y): CB 39.048 39.048 40.768 -1.720 RESID 102 (Y): H 6.890 6.890 7.369 -0.479 RESID 103 (E): N 122.864 122.864 125.166 -2.302 RESID 103 (E): HA 4.507 4.507 4.489 0.018 RESID 103 (E): C 174.162 174.162 175.039 -0.877 RESID 103 (E): CA 56.384 56.384 55.611 0.772 RESID 103 (E): CB 30.371 30.371 29.329 1.042 RESID 103 (E): H 8.318 8.318 8.593 -0.275 RESID 104 (V): N 124.342 124.342 126.485 -2.143 RESID 104 (V): HA 5.228 5.228 4.985 0.243 RESID 104 (V): C 174.235 174.235 176.158 -1.923 RESID 104 (V): CA 59.280 59.280 61.381 -2.101 RESID 104 (V): CB 34.167 34.167 33.003 1.164 RESID 104 (V): H 8.651 8.651 7.988 0.663 RESID 105 (R): N 124.856 124.856 127.757 -2.901 RESID 105 (R): HA 4.915 4.915 4.761 0.154 RESID 105 (R): C 173.917 173.917 175.641 -1.724 RESID 105 (R): CA 52.465 52.465 53.520 -1.055 RESID 105 (R): CB 32.955 32.955 32.890 0.065 RESID 105 (R): H 8.705 8.705 9.233 -0.528 RESID 106 (K): N 121.499 121.499 120.750 0.749 RESID 106 (K): HA 5.578 5.578 5.455 0.123 RESID 106 (K): C 174.820 174.820 176.081 -1.261 RESID 106 (K): CA 53.868 53.868 55.193 -1.325 RESID 106 (K): CB 35.299 35.299 34.748 0.551 RESID 106 (K): H 8.807 8.807 8.479 0.328 RESID 107 (V): N 118.792 118.792 119.220 -0.428 RESID 107 (V): HA 4.615 4.615 4.364 0.251 RESID 107 (V): C 173.332 173.332 174.315 -0.983 RESID 107 (V): CA 60.222 60.222 60.986 -0.764 RESID 107 (V): CB 35.234 35.234 35.465 -0.231 RESID 107 (V): H 8.555 8.555 8.495 0.060 RESID 108 (T): N 114.072 114.072 115.135 -1.063 RESID 108 (T): HA 4.781 4.781 4.512 0.269 RESID 108 (T): C 174.625 174.625 173.713 0.912 RESID 108 (T): CA 62.221 62.221 61.533 0.688 RESID 108 (T): CB 69.975 69.975 70.018 -0.043 RESID 108 (T): H 8.604 8.604 8.197 0.407 RESID 109 (D): N 122.574 122.574 123.099 -0.525 RESID 109 (D): HA 4.738 4.738 4.745 -0.007 RESID 109 (D): C 175.796 175.796 176.907 -1.111 RESID 109 (D): CA 53.849 53.849 54.404 -0.555 RESID 109 (D): CB 43.688 43.688 42.185 1.503 RESID 109 (D): H 8.036 8.036 7.781 0.255 RESID 110 (D): N 122.852 122.852 122.674 0.178 RESID 110 (D): HA 4.095 4.095 4.254 -0.159 RESID 110 (D): C 177.527 177.527 177.833 -0.306 RESID 110 (D): CA 57.388 57.388 57.581 -0.193 RESID 110 (D): CB 40.301 40.301 40.960 -0.659 RESID 110 (D): H 8.696 8.696 8.815 -0.119 RESID 111 (E): N 119.144 119.144 118.195 0.949 RESID 111 (E): HA 3.988 3.988 4.117 -0.129 RESID 111 (E): C 179.942 179.942 179.081 0.861 RESID 111 (E): CA 59.357 59.357 59.038 0.319 RESID 111 (E): CB 28.496 28.496 29.051 -0.555 RESID 111 (E): H 8.213 8.213 8.590 -0.377 RESID 112 (E): N 121.400 121.400 119.634 1.766 RESID 112 (E): HA 3.997 3.997 4.102 -0.105 RESID 112 (E): C 178.430 178.430 178.137 0.293 RESID 112 (E): CA 58.749 58.749 58.630 0.119 RESID 112 (E): CB 29.194 29.194 28.956 0.238 RESID 112 (E): H 8.234 8.234 8.488 -0.254 RESID 113 (A): N 120.316 120.316 122.249 -1.933 RESID 113 (A): HA 3.800 3.800 3.948 -0.148 RESID 113 (A): C 178.430 178.430 179.405 -0.975 RESID 113 (A): CA 55.382 55.382 55.342 0.040 RESID 113 (A): CB 18.602 18.602 18.299 0.303 RESID 113 (A): H 8.118 8.118 7.675 0.443 RESID 114 (L): N 116.901 116.901 117.738 -0.837 RESID 114 (L): HA 3.713 3.713 3.782 -0.069 RESID 114 (L): C 178.431 178.431 179.218 -0.787 RESID 114 (L): CA 57.675 57.675 57.578 0.097 RESID 114 (L): CB 40.936 40.936 41.290 -0.354 RESID 114 (L): H 7.743 7.743 7.548 0.195 RESID 115 (K): N 119.066 119.066 118.899 0.167 RESID 115 (K): HA 3.800 3.800 3.931 -0.131 RESID 115 (K): C 179.404 179.404 179.095 0.309 RESID 115 (K): CA 59.883 59.883 59.581 0.302 RESID 115 (K): CB 32.178 32.178 32.184 -0.006 RESID 115 (K): H 7.617 7.617 7.322 0.295 RESID 116 (I): N 120.613 120.613 119.027 1.586 RESID 116 (I): HA 3.460 3.460 3.574 -0.114 RESID 116 (I): C 177.016 177.016 177.691 -0.675 RESID 116 (I): CA 64.122 64.122 62.909 1.213 RESID 116 (I): CB 36.323 36.323 36.104 0.219 RESID 116 (I): H 8.004 8.004 7.841 0.163 RESID 117 (V): N 120.234 120.234 120.433 -0.199 RESID 117 (V): HA 3.260 3.260 3.552 -0.292 RESID 117 (V): C 177.746 177.746 177.560 0.186 RESID 117 (V): CA 67.505 67.505 67.273 0.232 RESID 117 (V): CB 30.753 30.753 31.082 -0.329 RESID 117 (V): H 8.121 8.121 7.860 0.261 RESID 118 (R): N 118.415 118.415 119.074 -0.659 RESID 118 (R): HA 3.893 3.893 3.983 -0.090 RESID 118 (R): C 178.966 178.966 178.524 0.442 RESID 118 (R): CA 60.169 60.169 59.178 0.991 RESID 118 (R): CB 29.702 29.702 29.516 0.186 RESID 118 (R): H 8.026 8.026 7.893 0.133 RESID 119 (E): N 122.419 122.419 121.196 1.223 RESID 119 (E): HA 4.027 4.027 4.084 -0.057 RESID 119 (E): C 179.429 179.429 178.628 0.801 RESID 119 (E): CA 59.530 59.530 58.763 0.767 RESID 119 (E): CB 28.961 28.961 29.021 -0.060 RESID 119 (E): H 7.918 7.918 7.734 0.184 RESID 120 (F): N 119.597 119.597 119.392 0.205 RESID 120 (F): HA 4.022 4.022 3.695 0.327 RESID 120 (F): C 177.698 177.698 178.219 -0.521 RESID 120 (F): CA 56.868 56.868 59.806 -2.938 RESID 120 (F): CB 36.753 36.753 37.957 -1.204 RESID 120 (F): H 8.826 8.826 7.950 0.876 RESID 121 (M): N 116.596 116.596 117.063 -0.467 RESID 121 (M): HA 3.931 3.931 4.064 -0.133 RESID 121 (M): C 179.577 179.577 178.751 0.826 RESID 121 (M): CA 59.785 59.785 59.142 0.643 RESID 121 (M): CB 33.643 33.643 32.426 1.217 RESID 121 (M): H 8.317 8.317 8.128 0.189 RESID 122 (Q): N 120.565 120.565 120.090 0.475 RESID 122 (Q): HA 4.135 4.135 4.075 0.060 RESID 122 (Q): C 178.893 178.893 177.936 0.957 RESID 122 (Q): CA 58.745 58.745 59.031 -0.286 RESID 122 (Q): CB 28.020 28.020 28.445 -0.425 RESID 122 (Q): H 8.054 8.054 7.783 0.271 RESID 123 (K): N 121.605 121.605 119.101 2.504 RESID 123 (K): HA 4.025 4.025 4.066 -0.041 RESID 123 (K): C 179.307 179.307 179.054 0.253 RESID 123 (K): CA 59.243 59.243 59.205 0.038 RESID 123 (K): CB 32.306 32.306 32.166 0.140 RESID 123 (K): H 8.400 8.400 8.076 0.324 RESID 124 (A): N 121.873 121.873 121.405 0.468 RESID 124 (A): HA 4.144 4.144 4.351 -0.207 RESID 124 (A): C 179.112 179.112 179.811 -0.699 RESID 124 (A): CA 54.652 54.652 55.217 -0.564 RESID 124 (A): CB 18.934 18.934 18.277 0.657 RESID 124 (A): H 8.601 8.601 8.037 0.564 RESID 125 (G): N 104.755 104.755 105.417 -0.662 RESID 125 (G): C 175.553 175.553 176.591 -1.038 RESID 125 (G): CA 46.291 46.291 47.027 -0.736 RESID 125 (G): H 7.949 7.949 8.077 -0.128 RESID 126 (S): N 116.080 116.080 118.057 -1.977 RESID 126 (S): HA 4.447 4.447 4.533 -0.086 RESID 126 (S): C 175.504 175.504 176.372 -0.868 RESID 126 (S): CA 59.965 59.965 61.599 -1.634 RESID 126 (S): CB 63.460 63.460 62.931 0.528 RESID 126 (S): H 7.861 7.861 7.727 0.134 RESID 127 (L): N 122.372 122.372 122.193 0.179 RESID 127 (L): HA 4.282 4.282 4.082 0.200 RESID 127 (L): C 177.990 177.990 179.345 -1.355 RESID 127 (L): CA 56.217 56.217 57.804 -1.587 RESID 127 (L): CB 42.073 42.073 41.809 0.264 RESID 127 (L): H 7.882 7.882 7.715 0.167 RESID 128 (E): N 119.775 119.775 118.027 1.748 RESID 128 (E): HA 3.908 3.908 3.956 -0.048 RESID 128 (E): CA 57.611 57.611 58.370 -0.759 RESID 128 (E): CB 29.830 29.830 29.419 0.411 RESID 128 (E): H 8.084 8.084 7.973 0.111 RESID 131 (H): N 125.272 125.272 121.292 3.980 RESID 131 (H): H 8.059 8.059 7.786 0.273 N HA C CA CB H RESID 4 (L): 0.380 0.102 -1.613 0.020 1.864 0.490 RESID 5 (I): -1.678 0.192 -1.631 1.547 2.979 0.274 RESID 6 (L): -0.940 0.286 -0.368 -0.521 1.070 0.834 RESID 7 (I): -4.376 0.341 -0.026 -2.045 -1.840 -0.143 RESID 8 (N): 0.412 0.050 2.633 -0.974 0.899 -0.398 RESID 9 (T): -1.076 -0.210 -4.379 1.124 -4.057 0.069 RESID 10 (N): -0.400 0.356 -0.446 -3.532 0.409 -0.297 RESID 11 (N): 2.338 -0.278 -0.374 0.065 -1.964 0.769 RESID 12 (D): 2.956 -0.080 0.606 -0.244 0.522 -0.391 RESID 13 (E): -1.052 -0.128 0.306 -0.215 -0.400 -0.553 RESID 14 (L): 2.587 -0.233 -1.168 0.691 -0.950 0.236 RESID 15 (I): -1.003 -0.298 -0.398 0.703 -0.172 0.480 RESID 16 (K): -1.140 -0.145 0.463 0.744 0.169 -0.419 RESID 17 (K): -0.744 -0.111 0.471 0.477 0.537 -0.009 RESID 18 (I): 0.573 -0.260 -0.879 0.428 -0.123 1.005 RESID 19 (K): -0.851 -0.239 -1.175 0.802 0.215 0.523 RESID 20 (K): -2.654 -0.003 -0.616 -0.168 0.256 -0.101 RESID 21 (E): -0.401 -0.058 -0.203 -0.338 -0.018 -0.264 RESID 22 (V): -3.668 -0.056 ----- -1.207 -2.309 0.294 RESID 24 (N): ----- 0.137 ----- 3.312 0.026 ----- RESID 25 (Q): ----- 0.079 -0.380 ----- -0.393 ----- RESID 26 (G): -2.276 ----- 1.095 0.347 ----- 0.414 RESID 27 (Y): -0.158 -0.466 -0.779 1.612 -2.159 0.199 RESID 28 (Q): -4.225 0.137 -0.776 -1.470 1.283 -0.223 RESID 29 (V): -2.539 0.421 -0.499 -1.366 0.119 0.443 RESID 30 (R): -0.147 0.120 -1.347 0.270 1.351 0.210 RESID 31 (D): -3.987 0.211 -0.328 -1.029 1.007 -0.291 RESID 32 (V): -3.845 -0.142 -0.398 0.148 0.245 -0.394 RESID 33 (N): -0.882 0.099 0.321 -0.117 0.263 0.734 RESID 34 (D): -2.410 -0.079 -1.142 1.240 -1.300 0.137 RESID 35 (S): -5.559 -0.084 -0.080 -0.451 -0.391 0.002 RESID 36 (D): 4.194 -0.013 1.104 0.741 -0.848 0.315 RESID 37 (E): 2.956 -0.107 0.120 1.368 0.188 1.209 RESID 38 (L): -3.130 -0.164 -0.545 0.928 -0.947 0.109 RESID 39 (K): 0.788 -0.162 0.266 0.958 0.390 -0.286 RESID 40 (K): -0.041 -0.102 0.777 0.929 0.337 0.409 RESID 41 (E): 0.524 0.076 0.373 -0.181 -0.687 0.890 RESID 42 (M): -0.160 0.144 0.797 -0.480 -0.720 0.752 RESID 43 (K): 1.338 0.077 -0.805 0.128 -0.168 -0.292 RESID 44 (K): -1.307 -0.084 0.532 1.351 0.213 -0.222 RESID 45 (L): -0.099 0.186 -0.349 -0.534 0.451 -0.021 RESID 46 (A): -2.370 -0.071 -0.983 -0.191 0.055 0.154 RESID 47 (E): -4.223 0.083 -2.247 -1.844 0.384 -0.140 RESID 48 (E): 2.416 -0.091 -1.528 0.670 0.751 -0.219 RESID 49 (K): 2.799 0.309 1.218 -0.629 1.055 1.415 RESID 50 (N): -4.578 -0.004 1.557 1.661 -1.080 0.962 RESID 51 (F): 5.889 0.239 ----- -1.360 0.054 0.109 RESID 52 (E): ----- 0.220 -2.094 -0.091 4.221 ----- RESID 53 (K): -5.022 0.441 -1.168 -0.573 -1.656 -0.198 RESID 54 (I): 3.717 0.184 -1.665 0.582 1.539 0.903 RESID 55 (L): 2.472 0.505 -0.617 0.073 0.057 0.765 RESID 56 (I): -0.103 0.316 -0.944 0.270 0.734 0.593 RESID 57 (I): -1.087 -0.011 -0.219 -1.038 -0.662 -0.063 RESID 58 (S): -2.942 -0.450 -0.177 0.921 1.508 0.087 RESID 59 (N): -3.027 -0.184 0.397 -0.930 -0.673 0.446 RESID 60 (D): 0.169 0.047 0.323 0.455 -1.071 0.496 RESID 61 (K): 1.970 -0.178 -0.416 -0.107 -0.004 0.433 RESID 62 (Q): -0.201 -0.068 0.775 -0.456 -0.655 -0.176 RESID 63 (L): 0.150 0.175 -0.270 -1.036 -0.697 -0.102 RESID 64 (L): -2.144 -0.063 -6.180 -0.284 -0.576 -0.098 RESID 65 (K): -0.586 -0.047 -0.508 0.111 0.063 0.158 RESID 66 (E): 0.289 0.035 -0.128 0.194 0.091 0.067 RESID 67 (M): -1.730 -0.067 -0.845 0.471 0.839 0.191 RESID 68 (L): -0.107 -0.052 -0.304 0.389 -0.366 0.598 RESID 69 (E): -0.244 -0.040 -0.198 0.184 -0.470 -0.244 RESID 70 (L): -0.865 0.068 0.581 -0.077 -0.167 -0.124 RESID 71 (I): -2.511 0.002 0.412 -0.787 0.153 0.251 RESID 72 (S): 1.184 0.205 0.595 -0.210 -0.300 -0.195 RESID 73 (K): 0.892 0.198 -0.935 -0.420 0.090 0.194 RESID 74 (L): -0.421 0.244 0.246 -0.257 -0.802 0.262 RESID 75 (G): 0.644 ----- 0.740 0.647 ----- 0.378 RESID 76 (Y): -0.939 0.183 0.042 -0.553 -3.680 0.001 RESID 77 (K): -0.735 0.382 -1.132 -1.029 0.290 -0.462 RESID 78 (V): -2.655 0.109 -0.372 -0.435 0.506 -0.421 RESID 79 (F): -0.142 -0.099 -1.097 -0.439 0.737 0.055 RESID 80 (L): -2.457 0.169 -1.295 0.733 0.459 -0.117 RESID 81 (L): -2.025 -0.133 -0.841 -0.293 0.908 -0.020 RESID 82 (L): -3.527 0.179 -0.518 -0.854 1.441 -0.211 RESID 83 (Q): -3.151 0.098 -0.433 0.042 -1.273 -0.382 RESID 84 (D): -1.427 -0.593 -1.582 0.548 0.036 -0.038 RESID 85 (Q): -0.742 0.115 -0.827 -0.129 0.040 0.091 RESID 86 (D): -1.908 -0.090 -0.092 -0.581 0.298 0.699 RESID 87 (E): 0.623 -0.032 0.035 -0.688 -0.182 0.063 RESID 88 (N): 1.206 0.042 -0.344 -0.450 0.502 -0.126 RESID 89 (E): -0.155 0.024 -0.538 -0.588 -0.348 0.554 RESID 90 (L): -1.537 0.097 -0.685 -1.265 0.551 -0.241 RESID 91 (E): 0.003 0.029 -0.490 -0.167 -0.086 -0.053 RESID 92 (E): -0.929 -0.006 -1.100 -0.027 -0.377 0.283 RESID 93 (F): -0.112 0.136 -0.545 -0.263 -0.338 -0.270 RESID 94 (K): -1.401 -0.199 -1.036 0.687 -0.076 0.473 RESID 95 (R): 0.241 0.095 0.583 0.007 0.192 -0.059 RESID 96 (K): -0.639 0.016 -0.017 -0.290 0.065 0.095 RESID 97 (I): 0.110 0.169 0.790 -1.222 -0.629 0.620 RESID 98 (E): 0.758 0.083 0.654 -0.329 -0.150 0.333 RESID 99 (S): 0.367 0.039 -1.391 -0.218 -0.515 0.365 RESID 100 (Q): 0.714 0.049 -0.246 -0.442 -0.165 -0.055 RESID 101 (G): 0.011 ----- 0.387 0.611 ----- 0.320 RESID 102 (Y): 0.259 0.036 0.334 -0.546 -1.720 -0.479 RESID 103 (E): -2.302 0.018 -0.877 0.772 1.042 -0.275 RESID 104 (V): -2.143 0.243 -1.923 -2.101 1.164 0.663 RESID 105 (R): -2.901 0.154 -1.724 -1.055 0.065 -0.528 RESID 106 (K): 0.749 0.123 -1.261 -1.325 0.551 0.328 RESID 107 (V): -0.428 0.251 -0.983 -0.764 -0.231 0.060 RESID 108 (T): -1.063 0.269 0.912 0.688 -0.043 0.407 RESID 109 (D): -0.525 -0.007 -1.111 -0.555 1.503 0.255 RESID 110 (D): 0.178 -0.159 -0.306 -0.193 -0.659 -0.119 RESID 111 (E): 0.949 -0.129 0.861 0.319 -0.555 -0.377 RESID 112 (E): 1.766 -0.105 0.293 0.119 0.238 -0.254 RESID 113 (A): -1.933 -0.148 -0.975 0.040 0.303 0.443 RESID 114 (L): -0.837 -0.069 -0.787 0.097 -0.354 0.195 RESID 115 (K): 0.167 -0.131 0.309 0.302 -0.006 0.295 RESID 116 (I): 1.586 -0.114 -0.675 1.213 0.219 0.163 RESID 117 (V): -0.199 -0.292 0.186 0.232 -0.329 0.261 RESID 118 (R): -0.659 -0.090 0.442 0.991 0.186 0.133 RESID 119 (E): 1.223 -0.057 0.801 0.767 -0.060 0.184 RESID 120 (F): 0.205 0.327 -0.521 -2.938 -1.204 0.876 RESID 121 (M): -0.467 -0.133 0.826 0.643 1.217 0.189 RESID 122 (Q): 0.475 0.060 0.957 -0.286 -0.425 0.271 RESID 123 (K): 2.504 -0.041 0.253 0.038 0.140 0.324 RESID 124 (A): 0.468 -0.207 -0.699 -0.564 0.657 0.564 RESID 125 (G): -0.662 ----- -1.038 -0.736 ----- -0.128 RESID 126 (S): -1.977 -0.086 -0.868 -1.634 0.528 0.134 RESID 127 (L): 0.179 0.200 -1.355 -1.587 0.264 0.167 RESID 128 (E): 1.748 -0.048 ----- -0.759 0.411 0.111 RESID 131 (H): 3.980 ----- ----- ----- ----- 0.273 DATA CS_STAT_INFO N RMS: 2.040 ppm Count: 122 Average Difference: 0.503 +/- 1.985 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 129 Average Difference: -0.045 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 1.126 ppm Count: 121 Average Difference: 0.398 +/- 1.057 ppm DATA CS_STAT_INFO CA RMS: 0.936 ppm Count: 124 Average Difference: 0.129 +/- 0.930 ppm DATA CS_STAT_INFO CB RMS: 1.030 ppm Count: 121 Average Difference: 0.005 +/- 1.034 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 123 Average Difference: -0.155 +/- 0.388 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (I): HA 4.826 4.826 4.573 0.253 RESID 3 (I): C 173.405 173.405 175.379 -1.974 RESID 3 (I): CA 59.556 59.556 60.423 -0.867 RESID 3 (I): CB 40.508 40.508 38.791 1.716 RESID 3 (I): H 8.444 8.444 8.402 0.042 RESID 4 (L): N 127.785 127.785 127.293 0.492 RESID 4 (L): HA 5.459 5.459 5.082 0.377 RESID 4 (L): C 174.832 174.832 176.231 -1.399 RESID 4 (L): CA 53.341 53.341 53.310 0.030 RESID 4 (L): CB 45.313 45.313 44.476 0.837 RESID 4 (L): H 9.081 9.081 8.486 0.595 RESID 5 (I): N 123.010 123.010 123.219 -0.209 RESID 5 (I): HA 4.833 4.833 4.554 0.279 RESID 5 (I): C 173.357 173.357 174.624 -1.267 RESID 5 (I): CA 60.544 60.544 59.100 1.444 RESID 5 (I): CB 39.532 39.532 37.228 2.304 RESID 5 (I): H 8.765 8.765 8.215 0.550 RESID 6 (L): N 129.320 129.320 130.136 -0.816 RESID 6 (L): HA 5.346 5.346 4.571 0.775 RESID 6 (L): C 174.795 174.795 174.680 0.115 RESID 6 (L): CA 53.000 53.000 53.642 -0.642 RESID 6 (L): CB 44.528 44.528 42.106 2.422 RESID 6 (L): H 9.235 9.235 8.482 0.753 RESID 7 (I): N 120.746 120.746 126.734 -5.988 RESID 7 (I): HA 5.181 5.181 4.529 0.652 RESID 7 (I): C 173.819 173.819 174.047 -0.228 RESID 7 (I): CA 58.215 58.215 60.384 -2.169 RESID 7 (I): CB 40.154 40.154 40.592 -0.438 RESID 7 (I): H 8.931 8.931 8.958 -0.027 RESID 8 (N): N 125.539 125.539 125.717 -0.178 RESID 8 (N): HA 5.902 5.902 5.778 0.124 RESID 8 (N): C 176.478 176.478 173.687 2.791 RESID 8 (N): CA 51.104 51.104 51.859 -0.755 RESID 8 (N): CB 42.582 42.582 41.602 0.980 RESID 8 (N): H 8.634 8.634 8.768 -0.134 RESID 9 (T): N 118.493 118.493 120.779 -2.286 RESID 9 (T): HA 4.739 4.739 4.912 -0.173 RESID 9 (T): C 170.114 170.114 174.558 -4.444 RESID 9 (T): CA 60.689 60.689 59.200 1.489 RESID 9 (T): CB 67.766 67.766 70.682 -2.916 RESID 9 (T): H 8.044 8.044 8.098 -0.054 RESID 10 (N): N 123.266 123.266 124.883 -1.617 RESID 10 (N): HA 4.967 4.967 5.021 -0.054 RESID 10 (N): C 174.601 174.601 175.273 -0.672 RESID 10 (N): CA 51.844 51.844 53.787 -1.943 RESID 10 (N): CB 39.316 39.316 38.970 0.346 RESID 10 (N): H 8.440 8.440 8.533 -0.093 RESID 11 (N): N 120.920 120.920 120.071 0.849 RESID 11 (N): HA 4.693 4.693 4.813 -0.120 RESID 11 (N): C 174.333 174.333 174.784 -0.451 RESID 11 (N): CA 52.436 52.436 52.894 -0.458 RESID 11 (N): CB 38.349 38.349 38.641 -0.292 RESID 11 (N): H 8.366 8.366 7.690 0.676 RESID 12 (D): N 126.315 126.315 125.186 1.129 RESID 12 (D): HA 4.273 4.273 4.257 0.016 RESID 12 (D): C 178.089 178.089 177.855 0.234 RESID 12 (D): CA 57.608 57.608 57.709 -0.101 RESID 12 (D): CB 41.161 41.161 41.048 0.113 RESID 12 (D): H 8.586 8.586 8.942 -0.356 RESID 13 (E): N 119.325 119.325 119.040 0.285 RESID 13 (E): HA 4.026 4.026 4.118 -0.092 RESID 13 (E): C 178.893 178.893 178.794 0.099 RESID 13 (E): CA 59.006 59.006 58.885 0.121 RESID 13 (E): CB 28.709 28.709 29.342 -0.633 RESID 13 (E): H 8.289 8.289 8.723 -0.434 RESID 14 (L): N 121.683 121.683 119.166 2.517 RESID 14 (L): HA 3.985 3.985 4.164 -0.179 RESID 14 (L): C 178.309 178.309 178.979 -0.670 RESID 14 (L): CA 57.261 57.261 57.601 -0.340 RESID 14 (L): CB 40.105 40.105 41.032 -0.927 RESID 14 (L): H 7.577 7.577 7.376 0.201 RESID 15 (I): N 119.483 119.483 119.973 -0.490 RESID 15 (I): HA 3.219 3.219 3.569 -0.350 RESID 15 (I): C 177.138 177.138 177.612 -0.474 RESID 15 (I): CA 66.590 66.590 65.517 1.073 RESID 15 (I): CB 37.424 37.424 37.579 -0.155 RESID 15 (I): H 8.238 8.238 7.198 1.040 RESID 16 (K): N 117.596 117.596 118.830 -1.234 RESID 16 (K): HA 3.843 3.843 3.988 -0.145 RESID 16 (K): C 179.577 179.577 179.133 0.444 RESID 16 (K): CA 60.169 60.169 59.332 0.837 RESID 16 (K): CB 32.164 32.164 31.875 0.289 RESID 16 (K): H 7.604 7.604 7.707 -0.103 RESID 17 (K): N 118.832 118.832 120.104 -1.272 RESID 17 (K): HA 3.992 3.992 4.090 -0.098 RESID 17 (K): C 179.380 179.380 178.836 0.544 RESID 17 (K): CA 59.840 59.840 59.407 0.433 RESID 17 (K): CB 33.065 33.065 32.504 0.561 RESID 17 (K): H 7.583 7.583 7.589 -0.006 RESID 18 (I): N 120.961 120.961 120.423 0.538 RESID 18 (I): HA 3.372 3.372 3.625 -0.253 RESID 18 (I): C 176.967 176.967 177.843 -0.876 RESID 18 (I): CA 65.474 65.474 65.002 0.472 RESID 18 (I): CB 37.556 37.556 37.650 -0.094 RESID 18 (I): H 8.785 8.785 7.959 0.826 RESID 19 (K): N 118.324 118.324 119.081 -0.757 RESID 19 (K): HA 3.680 3.680 3.853 -0.173 RESID 19 (K): C 177.746 177.746 178.992 -1.246 RESID 19 (K): CA 60.853 60.853 60.078 0.775 RESID 19 (K): CB 32.326 32.326 32.073 0.253 RESID 19 (K): H 8.532 8.532 8.410 0.122 RESID 20 (K): N 116.284 116.284 118.882 -2.598 RESID 20 (K): HA 4.087 4.087 4.120 -0.033 RESID 20 (K): C 178.406 178.406 179.125 -0.719 RESID 20 (K): CA 58.539 58.539 58.657 -0.118 RESID 20 (K): CB 31.981 31.981 31.954 0.027 RESID 20 (K): H 7.303 7.303 7.643 -0.340 RESID 21 (E): N 118.488 118.488 118.783 -0.295 RESID 21 (E): HA 3.963 3.963 4.045 -0.082 RESID 21 (E): C 179.088 179.088 179.389 -0.301 RESID 21 (E): CA 58.894 58.894 59.142 -0.248 RESID 21 (E): CB 29.434 29.434 29.394 0.040 RESID 21 (E): H 7.665 7.665 7.894 -0.229 RESID 22 (V): N 109.032 109.032 113.963 -4.931 RESID 22 (V): HA 4.132 4.132 4.141 -0.009 RESID 22 (V): CA 62.799 62.799 64.828 -2.029 RESID 22 (V): CB 29.829 29.829 31.777 -1.948 RESID 22 (V): H 8.037 8.037 7.813 0.224 RESID 24 (N): HA 4.717 4.717 4.552 0.165 RESID 24 (N): CA 58.808 58.808 55.502 3.306 RESID 24 (N): CB 38.171 38.171 38.672 -0.501 RESID 25 (Q): HA 4.646 4.646 4.467 0.179 RESID 25 (Q): C 175.692 175.692 176.441 -0.749 RESID 25 (Q): CB 29.018 29.018 28.662 0.356 RESID 26 (G): N 106.368 106.368 106.556 -0.188 RESID 26 (G): C 174.382 174.382 174.173 0.209 RESID 26 (G): CA 45.957 45.957 45.129 0.828 RESID 26 (G): H 8.020 8.020 7.617 0.403 RESID 27 (Y): N 119.082 119.082 120.543 -1.461 RESID 27 (Y): HA 4.433 4.433 4.526 -0.093 RESID 27 (Y): C 174.528 174.528 175.433 -0.905 RESID 27 (Y): CA 58.054 58.054 57.995 0.059 RESID 27 (Y): CB 39.005 39.005 38.878 0.127 RESID 27 (Y): H 7.845 7.845 8.057 -0.212 RESID 28 (Q): N 120.362 120.362 123.211 -2.849 RESID 28 (Q): HA 4.499 4.499 4.397 0.102 RESID 28 (Q): C 174.625 174.625 175.583 -0.958 RESID 28 (Q): CA 54.380 54.380 54.630 -0.250 RESID 28 (Q): CB 30.455 30.455 28.667 1.788 RESID 28 (Q): H 8.338 8.338 8.435 -0.097 RESID 29 (V): N 123.482 123.482 126.654 -3.172 RESID 29 (V): HA 5.043 5.043 3.941 1.102 RESID 29 (V): C 175.820 175.820 176.268 -0.448 RESID 29 (V): CA 61.488 61.488 63.712 -2.224 RESID 29 (V): CB 32.473 32.473 31.748 0.725 RESID 29 (V): H 8.776 8.776 8.540 0.236 RESID 30 (R): N 127.787 127.787 128.871 -1.084 RESID 30 (R): HA 4.740 4.740 4.713 0.027 RESID 30 (R): C 173.332 173.332 174.109 -0.777 RESID 30 (R): CA 53.788 53.788 54.109 -0.321 RESID 30 (R): CB 32.391 32.391 34.074 -1.683 RESID 30 (R): H 9.135 9.135 9.018 0.117 RESID 31 (D): N 121.895 121.895 123.253 -1.358 RESID 31 (D): HA 5.210 5.210 5.497 -0.287 RESID 31 (D): C 175.282 175.282 175.728 -0.446 RESID 31 (D): CA 53.370 53.370 53.053 0.317 RESID 31 (D): CB 42.722 42.722 43.503 -0.781 RESID 31 (D): H 8.377 8.377 8.477 -0.100 RESID 32 (V): N 120.426 120.426 125.370 -4.944 RESID 32 (V): HA 4.248 4.248 4.324 -0.076 RESID 32 (V): C 174.114 174.114 174.517 -0.403 RESID 32 (V): CA 61.557 61.557 61.491 0.066 RESID 32 (V): CB 33.884 33.884 32.754 1.130 RESID 32 (V): H 8.441 8.441 8.464 -0.023 RESID 33 (N): N 122.700 122.700 121.882 0.818 RESID 33 (N): HA 4.977 4.977 4.851 0.126 RESID 33 (N): C 174.235 174.235 174.121 0.114 RESID 33 (N): CA 53.396 53.396 52.868 0.528 RESID 33 (N): CB 40.869 40.869 39.812 1.056 RESID 33 (N): H 9.550 9.550 8.828 0.722 RESID 34 (D): N 114.885 114.885 118.604 -3.719 RESID 34 (D): HA 4.703 4.703 4.811 -0.108 RESID 34 (D): C 175.626 175.626 176.426 -0.800 RESID 34 (D): CA 53.483 53.483 52.687 0.796 RESID 34 (D): CB 42.396 42.396 43.170 -0.774 RESID 34 (D): H 7.616 7.616 7.372 0.244 RESID 35 (S): N 114.381 114.381 119.770 -5.389 RESID 35 (S): HA 4.046 4.046 4.183 -0.137 RESID 35 (S): C 175.991 175.991 176.306 -0.315 RESID 35 (S): CA 61.446 61.446 61.396 0.050 RESID 35 (S): CB 62.764 62.764 63.160 -0.396 RESID 35 (S): H 8.869 8.869 8.851 0.018 RESID 36 (D): N 124.695 124.695 121.134 3.561 RESID 36 (D): HA 4.519 4.519 4.499 0.020 RESID 36 (D): C 179.136 179.136 179.163 -0.027 RESID 36 (D): CA 57.668 57.668 57.510 0.158 RESID 36 (D): CB 40.284 40.284 40.642 -0.358 RESID 36 (D): H 8.388 8.388 7.904 0.484 RESID 37 (E): N 122.449 122.449 120.864 1.585 RESID 37 (E): HA 4.059 4.059 4.062 -0.003 RESID 37 (E): C 178.698 178.698 178.642 0.056 RESID 37 (E): CA 59.209 59.209 58.912 0.297 RESID 37 (E): CB 29.721 29.721 29.340 0.381 RESID 37 (E): H 9.009 9.009 7.961 1.048 RESID 38 (L): N 119.580 119.580 122.046 -2.466 RESID 38 (L): HA 3.911 3.911 3.940 -0.029 RESID 38 (L): C 177.649 177.649 178.299 -0.650 RESID 38 (L): CA 59.133 59.133 58.675 0.458 RESID 38 (L): CB 41.069 41.069 41.987 -0.918 RESID 38 (L): H 8.203 8.203 7.799 0.404 RESID 39 (K): N 118.404 118.404 117.977 0.427 RESID 39 (K): HA 3.841 3.841 3.889 -0.048 RESID 39 (K): C 179.577 179.577 179.286 0.291 RESID 39 (K): CA 59.866 59.866 59.909 -0.043 RESID 39 (K): CB 32.048 32.048 32.158 -0.110 RESID 39 (K): H 7.829 7.829 8.211 -0.382 RESID 40 (K): N 119.271 119.271 119.252 0.019 RESID 40 (K): HA 4.022 4.022 3.950 0.072 RESID 40 (K): C 179.577 179.577 178.765 0.812 RESID 40 (K): CA 59.590 59.590 60.084 -0.494 RESID 40 (K): CB 32.400 32.400 32.540 -0.140 RESID 40 (K): H 7.779 7.779 7.813 -0.034 RESID 41 (E): N 119.647 119.647 117.694 1.953 RESID 41 (E): HA 4.263 4.263 4.152 0.111 RESID 41 (E): C 179.504 179.504 179.004 0.500 RESID 41 (E): CA 58.074 58.074 58.714 -0.640 RESID 41 (E): CB 28.246 28.246 29.020 -0.774 RESID 41 (E): H 8.721 8.721 7.849 0.872 RESID 42 (M): N 118.114 118.114 119.881 -1.767 RESID 42 (M): HA 4.383 4.383 4.274 0.109 RESID 42 (M): C 179.185 179.185 178.556 0.629 RESID 42 (M): CA 57.054 57.054 57.589 -0.535 RESID 42 (M): CB 31.254 31.254 31.774 -0.520 RESID 42 (M): H 8.779 8.779 8.320 0.459 RESID 43 (K): N 120.740 120.740 119.277 1.463 RESID 43 (K): HA 4.088 4.088 4.053 0.035 RESID 43 (K): C 178.187 178.187 179.325 -1.138 RESID 43 (K): CA 59.390 59.390 58.748 0.642 RESID 43 (K): CB 31.962 31.962 31.922 0.040 RESID 43 (K): H 7.499 7.499 7.628 -0.129 RESID 44 (K): N 118.269 118.269 119.032 -0.763 RESID 44 (K): HA 4.061 4.061 4.258 -0.197 RESID 44 (K): C 179.601 179.601 179.005 0.596 RESID 44 (K): CA 59.500 59.500 58.361 1.139 RESID 44 (K): CB 32.070 32.070 31.896 0.174 RESID 44 (K): H 7.445 7.445 7.527 -0.082 RESID 45 (L): N 117.785 117.785 118.618 -0.833 RESID 45 (L): HA 4.148 4.148 4.137 0.011 RESID 45 (L): C 178.357 178.357 178.945 -0.588 RESID 45 (L): CA 57.187 57.187 57.974 -0.787 RESID 45 (L): CB 41.773 41.773 41.597 0.176 RESID 45 (L): H 8.161 8.161 7.685 0.476 RESID 46 (A): N 118.538 118.538 116.667 1.871 RESID 46 (A): HA 4.252 4.252 4.388 -0.136 RESID 46 (A): C 178.893 178.893 178.220 0.673 RESID 46 (A): CA 53.672 53.672 53.350 0.322 RESID 46 (A): CB 18.882 18.882 18.972 -0.090 RESID 46 (A): H 7.637 7.637 7.558 0.079 RESID 47 (E): N 115.492 115.492 118.075 -2.583 RESID 47 (E): HA 4.250 4.250 4.284 -0.034 RESID 47 (E): C 176.478 176.478 177.612 -1.134 RESID 47 (E): CA 56.931 56.931 57.736 -0.805 RESID 47 (E): CB 30.417 30.417 30.640 -0.223 RESID 47 (E): H 7.713 7.713 7.803 -0.090 RESID 48 (E): N 120.573 120.573 120.031 0.542 RESID 48 (E): HA 4.373 4.373 4.569 -0.196 RESID 48 (E): C 173.624 173.624 175.850 -2.226 RESID 48 (E): CA 56.021 56.021 55.128 0.893 RESID 48 (E): CB 29.910 29.910 28.176 1.734 RESID 48 (E): H 7.748 7.748 8.370 -0.622 RESID 49 (K): N 124.420 124.420 122.782 1.638 RESID 49 (K): HA 4.318 4.318 4.359 -0.041 RESID 49 (K): C 176.843 176.843 175.920 0.923 RESID 49 (K): CA 56.517 56.517 56.377 0.140 RESID 49 (K): CB 32.462 32.462 31.874 0.588 RESID 49 (K): H 8.607 8.607 7.951 0.656 RESID 50 (N): N 117.993 117.993 117.798 0.195 RESID 50 (N): HA 4.624 4.624 4.604 0.020 RESID 50 (N): C 176.454 176.454 175.501 0.953 RESID 50 (N): CA 53.555 53.555 52.717 0.838 RESID 50 (N): CB 39.036 39.036 38.663 0.373 RESID 50 (N): H 8.723 8.723 7.871 0.852 RESID 51 (F): N 120.700 120.700 118.713 1.987 RESID 51 (F): HA 4.758 4.758 4.979 -0.221 RESID 51 (F): CA 57.935 57.935 56.646 1.289 RESID 51 (F): CB 38.975 38.975 38.990 -0.015 RESID 51 (F): H 8.341 8.341 8.695 -0.354 RESID 52 (E): HA 4.258 4.258 4.439 -0.181 RESID 52 (E): C 173.600 173.600 175.704 -2.104 RESID 52 (E): CA 56.254 56.254 54.976 1.278 RESID 52 (E): CB 33.459 33.459 30.343 3.116 RESID 53 (K): N 119.964 119.964 124.649 -4.685 RESID 53 (K): HA 4.689 4.689 4.470 0.219 RESID 53 (K): C 174.430 174.430 175.947 -1.517 RESID 53 (K): CA 55.356 55.356 55.611 -0.255 RESID 53 (K): CB 31.445 31.445 32.622 -1.177 RESID 53 (K): H 7.962 7.962 8.467 -0.505 RESID 54 (I): N 124.730 124.730 125.455 -0.725 RESID 54 (I): HA 4.846 4.846 4.308 0.538 RESID 54 (I): C 173.089 173.089 174.880 -1.791 RESID 54 (I): CA 59.264 59.264 58.815 0.449 RESID 54 (I): CB 41.953 41.953 37.708 4.245 RESID 54 (I): H 8.804 8.804 8.035 0.769 RESID 55 (L): N 130.086 130.086 130.422 -0.336 RESID 55 (L): HA 5.641 5.641 4.889 0.752 RESID 55 (L): C 174.430 174.430 175.176 -0.746 RESID 55 (L): CA 53.502 53.502 54.087 -0.586 RESID 55 (L): CB 45.202 45.202 44.045 1.157 RESID 55 (L): H 9.103 9.103 8.464 0.639 RESID 56 (I): N 125.983 125.983 126.382 -0.399 RESID 56 (I): HA 5.057 5.057 4.489 0.568 RESID 56 (I): C 174.089 174.089 174.974 -0.885 RESID 56 (I): CA 59.110 59.110 58.899 0.211 RESID 56 (I): CB 39.823 39.823 39.052 0.771 RESID 56 (I): H 9.182 9.182 8.546 0.636 RESID 57 (I): N 127.241 127.241 126.628 0.613 RESID 57 (I): HA 4.912 4.912 5.003 -0.091 RESID 57 (I): C 174.869 174.869 174.748 0.121 RESID 57 (I): CA 59.255 59.255 60.008 -0.753 RESID 57 (I): CB 38.951 38.951 40.755 -1.804 RESID 57 (I): H 8.541 8.541 8.665 -0.124 RESID 58 (S): N 119.270 119.270 120.626 -1.356 RESID 58 (S): HA 5.007 5.007 5.194 -0.187 RESID 58 (S): C 174.211 174.211 173.291 0.920 RESID 58 (S): CA 56.727 56.727 56.417 0.310 RESID 58 (S): CB 66.615 66.615 65.960 0.655 RESID 58 (S): H 8.810 8.810 8.396 0.414 RESID 59 (N): N 122.382 122.382 124.741 -2.359 RESID 59 (N): HA 4.711 4.711 5.059 -0.348 RESID 59 (N): C 174.795 174.795 175.138 -0.343 RESID 59 (N): CA 52.507 52.507 53.820 -1.313 RESID 59 (N): CB 38.962 38.962 39.803 -0.841 RESID 59 (N): H 8.794 8.794 9.004 -0.210 RESID 60 (D): N 119.744 119.744 119.745 -0.001 RESID 60 (D): HA 4.863 4.863 4.691 0.172 RESID 60 (D): C 176.015 176.015 177.160 -1.145 RESID 60 (D): CA 53.097 53.097 53.141 -0.044 RESID 60 (D): CB 42.949 42.949 42.548 0.401 RESID 60 (D): H 7.857 7.857 7.537 0.320 RESID 61 (K): N 125.818 125.818 125.729 0.089 RESID 61 (K): HA 3.722 3.722 4.003 -0.281 RESID 61 (K): C 177.673 177.673 178.860 -1.187 RESID 61 (K): CA 59.632 59.632 59.436 0.196 RESID 61 (K): CB 31.518 31.518 31.889 -0.371 RESID 61 (K): H 8.904 8.904 8.581 0.323 RESID 62 (Q): N 118.918 118.918 119.317 -0.399 RESID 62 (Q): HA 4.105 4.105 4.158 -0.053 RESID 62 (Q): C 178.747 178.747 178.166 0.581 RESID 62 (Q): CA 58.301 58.301 59.386 -1.085 RESID 62 (Q): CB 27.448 27.448 28.291 -0.843 RESID 62 (Q): H 8.434 8.434 8.455 -0.021 RESID 63 (L): N 120.071 120.071 120.135 -0.064 RESID 63 (L): HA 4.134 4.134 3.990 0.144 RESID 63 (L): C 178.552 178.552 178.924 -0.372 RESID 63 (L): CA 56.643 56.643 57.621 -0.978 RESID 63 (L): CB 40.894 40.894 41.790 -0.896 RESID 63 (L): H 7.671 7.671 8.152 -0.481 RESID 64 (L): N 117.705 117.705 120.185 -2.480 RESID 64 (L): HA 3.907 3.907 3.910 -0.003 RESID 64 (L): C 172.526 172.526 178.542 -6.016 RESID 64 (L): CA 57.778 57.778 58.305 -0.527 RESID 64 (L): CB 41.350 41.350 41.904 -0.554 RESID 64 (L): H 7.626 7.626 7.640 -0.014 RESID 65 (K): N 118.311 118.311 118.856 -0.545 RESID 65 (K): HA 3.794 3.794 3.897 -0.103 RESID 65 (K): C 178.479 178.479 179.160 -0.681 RESID 65 (K): CA 60.226 60.226 60.122 0.104 RESID 65 (K): CB 32.266 32.266 32.252 0.014 RESID 65 (K): H 8.038 8.038 7.888 0.150 RESID 66 (E): N 119.362 119.362 118.789 0.573 RESID 66 (E): HA 4.026 4.026 4.068 -0.042 RESID 66 (E): C 178.893 178.893 179.051 -0.158 RESID 66 (E): CA 59.119 59.119 58.781 0.338 RESID 66 (E): CB 29.262 29.262 29.235 0.027 RESID 66 (E): H 7.803 7.803 7.859 -0.056 RESID 67 (M): N 118.398 118.398 120.779 -2.381 RESID 67 (M): HA 3.948 3.948 4.097 -0.149 RESID 67 (M): C 177.527 177.527 178.464 -0.937 RESID 67 (M): CA 59.963 59.963 59.325 0.638 RESID 67 (M): CB 33.443 33.443 32.736 0.707 RESID 67 (M): H 8.394 8.394 8.271 0.123 RESID 68 (L): N 118.269 118.269 118.116 0.153 RESID 68 (L): HA 3.779 3.779 3.800 -0.021 RESID 68 (L): C 178.869 178.869 179.445 -0.576 RESID 68 (L): CA 57.941 57.941 57.660 0.281 RESID 68 (L): CB 40.875 40.875 41.403 -0.528 RESID 68 (L): H 8.471 8.471 7.923 0.548 RESID 69 (E): N 118.681 118.681 118.914 -0.233 RESID 69 (E): HA 4.055 4.055 4.063 -0.008 RESID 69 (E): C 179.063 179.063 179.191 -0.128 RESID 69 (E): CA 59.424 59.424 59.411 0.013 RESID 69 (E): CB 29.140 29.140 29.701 -0.561 RESID 69 (E): H 7.627 7.627 7.908 -0.281 RESID 70 (L): N 119.503 119.503 120.591 -1.088 RESID 70 (L): HA 4.161 4.161 4.058 0.103 RESID 70 (L): C 179.699 179.699 179.287 0.412 RESID 70 (L): CA 57.774 57.774 57.790 -0.016 RESID 70 (L): CB 41.944 41.944 42.097 -0.153 RESID 70 (L): H 7.717 7.717 7.871 -0.154 RESID 71 (I): N 116.791 116.791 118.483 -1.692 RESID 71 (I): HA 3.737 3.737 3.770 -0.033 RESID 71 (I): C 178.357 178.357 178.158 0.199 RESID 71 (I): CA 64.242 64.242 65.180 -0.938 RESID 71 (I): CB 37.901 37.901 37.741 0.160 RESID 71 (I): H 8.598 8.598 8.417 0.181 RESID 72 (S): N 116.517 116.517 116.192 0.325 RESID 72 (S): HA 4.365 4.365 4.267 0.098 RESID 72 (S): C 176.845 176.845 175.937 0.908 RESID 72 (S): CA 61.365 61.365 61.148 0.217 RESID 72 (S): CB 62.780 62.780 63.059 -0.279 RESID 72 (S): H 8.023 8.023 8.058 -0.035 RESID 73 (K): N 120.731 120.731 119.845 0.886 RESID 73 (K): HA 4.291 4.291 4.138 0.153 RESID 73 (K): C 177.771 177.771 177.654 0.117 RESID 73 (K): CA 57.476 57.476 57.962 -0.486 RESID 73 (K): CB 32.146 32.146 31.763 0.383 RESID 73 (K): H 7.723 7.723 7.514 0.209 RESID 74 (L): N 117.572 117.572 117.572 0.000 RESID 74 (L): HA 4.227 4.227 4.409 -0.182 RESID 74 (L): C 177.332 177.332 177.403 -0.071 RESID 74 (L): CA 55.199 55.199 55.168 0.031 RESID 74 (L): CB 41.486 41.486 42.635 -1.149 RESID 74 (L): H 7.609 7.609 7.430 0.179 RESID 75 (G): N 105.991 105.991 106.962 -0.971 RESID 75 (G): C 174.771 174.771 173.281 1.490 RESID 75 (G): CA 45.842 45.842 45.071 0.771 RESID 75 (G): H 7.925 7.925 7.926 -0.001 RESID 76 (Y): N 118.452 118.452 120.264 -1.812 RESID 76 (Y): HA 4.778 4.778 4.762 0.016 RESID 76 (Y): C 175.234 175.234 175.188 0.046 RESID 76 (Y): CA 55.504 55.504 56.065 -0.561 RESID 76 (Y): CB 37.962 37.962 41.175 -3.213 RESID 76 (Y): H 7.366 7.366 7.594 -0.228 RESID 77 (K): N 122.866 122.866 124.258 -1.392 RESID 77 (K): HA 4.548 4.548 4.370 0.178 RESID 77 (K): C 174.138 174.138 175.204 -1.066 RESID 77 (K): CA 55.070 55.070 55.948 -0.878 RESID 77 (K): CB 32.217 32.217 31.796 0.421 RESID 77 (K): H 8.290 8.290 8.952 -0.662 RESID 78 (V): N 124.071 124.071 126.795 -2.724 RESID 78 (V): HA 5.166 5.166 5.085 0.081 RESID 78 (V): C 174.162 174.162 174.776 -0.614 RESID 78 (V): CA 60.229 60.229 60.966 -0.737 RESID 78 (V): CB 34.355 34.355 33.691 0.664 RESID 78 (V): H 7.830 7.830 8.109 -0.279 RESID 79 (F): N 126.174 126.174 125.648 0.526 RESID 79 (F): HA 4.567 4.567 4.486 0.081 RESID 79 (F): C 173.357 173.357 174.141 -0.784 RESID 79 (F): CA 55.953 55.953 56.873 -0.920 RESID 79 (F): CB 40.184 40.184 39.915 0.269 RESID 79 (F): H 8.374 8.374 8.489 -0.115 RESID 80 (L): N 123.959 123.959 126.003 -2.044 RESID 80 (L): HA 5.546 5.546 5.166 0.380 RESID 80 (L): C 173.503 173.503 174.693 -1.190 RESID 80 (L): CA 53.998 53.998 53.228 0.770 RESID 80 (L): CB 45.667 45.667 44.790 0.877 RESID 80 (L): H 8.601 8.601 8.567 0.034 RESID 81 (L): N 126.694 126.694 128.038 -1.344 RESID 81 (L): HA 5.269 5.269 5.123 0.146 RESID 81 (L): C 173.649 173.649 174.525 -0.876 RESID 81 (L): CA 53.064 53.064 53.410 -0.346 RESID 81 (L): CB 45.777 45.777 45.837 -0.060 RESID 81 (L): H 9.063 9.063 8.744 0.319 RESID 82 (L): N 124.888 124.888 127.424 -2.536 RESID 82 (L): HA 4.911 4.911 4.878 0.033 RESID 82 (L): C 174.479 174.479 174.913 -0.434 RESID 82 (L): CA 53.135 53.135 53.817 -0.682 RESID 82 (L): CB 44.222 44.222 43.236 0.986 RESID 82 (L): H 8.864 8.864 8.651 0.213 RESID 83 (Q): N 122.153 122.153 125.135 -2.982 RESID 83 (Q): HA 5.260 5.260 5.015 0.245 RESID 83 (Q): C 174.333 174.333 174.433 -0.100 RESID 83 (Q): CA 54.586 54.586 54.407 0.179 RESID 83 (Q): CB 29.870 29.870 30.495 -0.625 RESID 83 (Q): H 8.437 8.437 8.886 -0.449 RESID 84 (D): N 124.451 124.451 126.904 -2.453 RESID 84 (D): HA 4.502 4.502 4.947 -0.445 RESID 84 (D): C 174.308 174.308 175.863 -1.555 RESID 84 (D): CA 54.015 54.015 53.959 0.056 RESID 84 (D): CB 43.771 43.771 43.557 0.214 RESID 84 (D): H 8.205 8.205 8.281 -0.076 RESID 85 (Q): N 120.202 120.202 122.127 -1.925 RESID 85 (Q): HA 4.334 4.334 4.112 0.222 RESID 85 (Q): C 175.431 175.431 175.519 -0.088 RESID 85 (Q): CA 56.595 56.595 57.907 -1.312 RESID 85 (Q): CB 29.334 29.334 29.341 -0.007 RESID 85 (Q): H 8.617 8.617 8.718 -0.101 RESID 86 (D): N 120.508 120.508 120.215 0.293 RESID 86 (D): HA 4.685 4.685 4.787 -0.102 RESID 86 (D): C 175.747 175.747 176.044 -0.297 RESID 86 (D): CA 53.512 53.512 53.892 -0.380 RESID 86 (D): CB 40.957 40.957 41.280 -0.323 RESID 86 (D): H 8.691 8.691 8.198 0.493 RESID 87 (E): N 123.604 123.604 123.454 0.150 RESID 87 (E): HA 4.035 4.035 4.102 -0.067 RESID 87 (E): C 177.771 177.771 177.509 0.262 RESID 87 (E): CA 58.522 58.522 58.667 -0.145 RESID 87 (E): CB 29.575 29.575 29.786 -0.211 RESID 87 (E): H 8.642 8.642 8.951 -0.309 RESID 88 (N): N 118.838 118.838 119.101 -0.263 RESID 88 (N): HA 4.561 4.561 4.550 0.011 RESID 88 (N): C 177.089 177.089 177.523 -0.434 RESID 88 (N): CA 55.642 55.642 56.073 -0.431 RESID 88 (N): CB 38.166 38.166 37.569 0.598 RESID 88 (N): H 8.527 8.527 8.642 -0.115 RESID 89 (E): N 120.947 120.947 119.981 0.966 RESID 89 (E): HA 4.147 4.147 4.189 -0.042 RESID 89 (E): C 178.357 178.357 179.003 -0.646 RESID 89 (E): CA 58.251 58.251 58.402 -0.151 RESID 89 (E): CB 29.244 29.244 29.188 0.056 RESID 89 (E): H 8.221 8.221 7.724 0.497 RESID 90 (L): N 119.582 119.582 121.610 -2.028 RESID 90 (L): HA 4.205 4.205 4.225 -0.020 RESID 90 (L): C 177.917 177.917 178.750 -0.833 RESID 90 (L): CA 56.944 56.944 57.777 -0.833 RESID 90 (L): CB 42.456 42.456 41.844 0.612 RESID 90 (L): H 8.047 8.047 8.237 -0.190 RESID 91 (E): N 119.029 119.029 118.686 0.343 RESID 91 (E): HA 4.073 4.073 4.022 0.051 RESID 91 (E): C 178.284 178.284 178.801 -0.517 RESID 91 (E): CA 59.129 59.129 59.353 -0.224 RESID 91 (E): CB 28.970 28.970 29.070 -0.100 RESID 91 (E): H 7.940 7.940 7.764 0.176 RESID 92 (E): N 118.667 118.667 119.157 -0.490 RESID 92 (E): HA 4.032 4.032 4.046 -0.014 RESID 92 (E): C 178.103 178.103 179.315 -1.212 RESID 92 (E): CA 59.252 59.252 59.332 -0.080 RESID 92 (E): CB 28.932 28.932 29.383 -0.451 RESID 92 (E): H 8.088 8.088 7.708 0.380 RESID 93 (F): N 120.118 120.118 119.394 0.724 RESID 93 (F): HA 4.340 4.340 4.321 0.019 RESID 93 (F): C 176.894 176.894 177.263 -0.369 RESID 93 (F): CA 60.445 60.445 59.877 0.568 RESID 93 (F): CB 38.987 38.987 39.472 -0.485 RESID 93 (F): H 8.103 8.103 7.814 0.289 RESID 94 (K): N 118.941 118.941 121.021 -2.080 RESID 94 (K): HA 3.617 3.617 3.811 -0.194 RESID 94 (K): C 177.600 177.600 178.488 -0.888 RESID 94 (K): CA 60.076 60.076 59.987 0.089 RESID 94 (K): CB 32.465 32.465 32.634 -0.169 RESID 94 (K): H 8.606 8.606 8.116 0.490 RESID 95 (R): N 117.194 117.194 117.115 0.079 RESID 95 (R): HA 4.150 4.150 4.061 0.089 RESID 95 (R): C 179.404 179.404 178.809 0.595 RESID 95 (R): CA 59.103 59.103 58.842 0.261 RESID 95 (R): CB 29.819 29.819 29.748 0.071 RESID 95 (R): H 8.159 8.159 8.033 0.126 RESID 96 (K): N 119.582 119.582 120.114 -0.532 RESID 96 (K): HA 4.065 4.065 4.056 0.009 RESID 96 (K): C 179.034 179.034 179.086 -0.052 RESID 96 (K): CA 58.934 58.934 59.058 -0.124 RESID 96 (K): CB 32.069 32.069 32.178 -0.109 RESID 96 (K): H 7.786 7.786 7.505 0.281 RESID 97 (I): N 118.550 118.550 117.929 0.621 RESID 97 (I): HA 3.938 3.938 4.052 -0.114 RESID 97 (I): C 178.284 178.284 177.047 1.237 RESID 97 (I): CA 62.569 62.569 62.675 -0.106 RESID 97 (I): CB 37.206 37.206 37.828 -0.622 RESID 97 (I): H 7.831 7.831 7.468 0.363 RESID 98 (E): N 121.984 121.984 121.235 0.749 RESID 98 (E): HA 4.336 4.336 4.000 0.336 RESID 98 (E): C 180.040 180.040 178.903 1.137 RESID 98 (E): CA 58.950 58.950 59.055 -0.105 RESID 98 (E): CB 29.435 29.435 29.180 0.255 RESID 98 (E): H 8.670 8.670 8.071 0.599 RESID 99 (S): N 115.499 115.499 113.037 2.462 RESID 99 (S): HA 4.343 4.343 4.303 0.040 RESID 99 (S): C 174.820 174.820 175.713 -0.893 RESID 99 (S): CA 60.410 60.410 59.833 0.577 RESID 99 (S): CB 62.680 62.680 62.941 -0.260 RESID 99 (S): H 8.099 8.099 7.811 0.288 RESID 100 (Q): N 119.301 119.301 118.448 0.853 RESID 100 (Q): HA 4.310 4.310 4.218 0.092 RESID 100 (Q): C 175.857 175.857 176.028 -0.171 RESID 100 (Q): CA 55.926 55.926 55.898 0.028 RESID 100 (Q): CB 29.212 29.212 28.538 0.674 RESID 100 (Q): H 7.623 7.623 7.301 0.322 RESID 101 (G): N 105.765 105.765 105.687 0.078 RESID 101 (G): C 173.748 173.748 174.772 -1.024 RESID 101 (G): CA 45.203 45.203 45.062 0.141 RESID 101 (G): H 7.945 7.945 7.496 0.449 RESID 102 (Y): N 117.993 117.993 120.225 -2.232 RESID 102 (Y): HA 4.672 4.672 4.374 0.298 RESID 102 (Y): C 174.747 174.747 175.706 -0.959 RESID 102 (Y): CA 56.254 56.254 57.406 -1.152 RESID 102 (Y): CB 39.048 39.048 38.733 0.315 RESID 102 (Y): H 6.890 6.890 7.199 -0.309 RESID 103 (E): N 122.864 122.864 124.436 -1.572 RESID 103 (E): HA 4.507 4.507 4.291 0.216 RESID 103 (E): C 174.162 174.162 175.237 -1.075 RESID 103 (E): CA 56.384 56.384 56.414 -0.030 RESID 103 (E): CB 30.371 30.371 29.619 0.752 RESID 103 (E): H 8.318 8.318 8.814 -0.496 RESID 104 (V): N 124.342 124.342 126.792 -2.450 RESID 104 (V): HA 5.228 5.228 4.369 0.859 RESID 104 (V): C 174.235 174.235 175.554 -1.319 RESID 104 (V): CA 59.280 59.280 61.917 -2.637 RESID 104 (V): CB 34.167 34.167 31.878 2.289 RESID 104 (V): H 8.651 8.651 8.057 0.594 RESID 105 (R): N 124.856 124.856 128.925 -4.069 RESID 105 (R): HA 4.915 4.915 4.784 0.131 RESID 105 (R): C 173.917 173.917 175.433 -1.516 RESID 105 (R): CA 52.465 52.465 53.459 -0.994 RESID 105 (R): CB 32.955 32.955 33.975 -1.020 RESID 105 (R): H 8.705 8.705 8.664 0.041 RESID 106 (K): N 121.499 121.499 122.018 -0.519 RESID 106 (K): HA 5.578 5.578 4.791 0.787 RESID 106 (K): C 174.820 174.820 176.077 -1.257 RESID 106 (K): CA 53.868 53.868 55.927 -2.059 RESID 106 (K): CB 35.299 35.299 34.287 1.012 RESID 106 (K): H 8.807 8.807 8.525 0.282 RESID 107 (V): N 118.792 118.792 120.400 -1.608 RESID 107 (V): HA 4.615 4.615 4.470 0.145 RESID 107 (V): C 173.332 173.332 174.144 -0.812 RESID 107 (V): CA 60.222 60.222 61.138 -0.916 RESID 107 (V): CB 35.234 35.234 34.840 0.394 RESID 107 (V): H 8.555 8.555 8.088 0.467 RESID 108 (T): N 114.072 114.072 117.130 -3.058 RESID 108 (T): HA 4.781 4.781 4.629 0.152 RESID 108 (T): C 174.625 174.625 174.424 0.201 RESID 108 (T): CA 62.221 62.221 61.547 0.674 RESID 108 (T): CB 69.975 69.975 69.752 0.223 RESID 108 (T): H 8.604 8.604 8.668 -0.064 RESID 109 (D): N 122.574 122.574 122.877 -0.303 RESID 109 (D): HA 4.738 4.738 4.757 -0.019 RESID 109 (D): C 175.796 175.796 176.512 -0.716 RESID 109 (D): CA 53.849 53.849 54.865 -1.016 RESID 109 (D): CB 43.688 43.688 42.513 1.175 RESID 109 (D): H 8.036 8.036 8.001 0.035 RESID 110 (D): N 122.852 122.852 123.483 -0.631 RESID 110 (D): HA 4.095 4.095 4.345 -0.250 RESID 110 (D): C 177.527 177.527 178.070 -0.543 RESID 110 (D): CA 57.388 57.388 58.242 -0.854 RESID 110 (D): CB 40.301 40.301 40.832 -0.531 RESID 110 (D): H 8.696 8.696 8.764 -0.068 RESID 111 (E): N 119.144 119.144 119.237 -0.093 RESID 111 (E): HA 3.988 3.988 4.135 -0.147 RESID 111 (E): C 179.942 179.942 178.879 1.063 RESID 111 (E): CA 59.357 59.357 58.833 0.524 RESID 111 (E): CB 28.496 28.496 29.465 -0.969 RESID 111 (E): H 8.213 8.213 8.507 -0.294 RESID 112 (E): N 121.400 121.400 119.563 1.837 RESID 112 (E): HA 3.997 3.997 4.128 -0.131 RESID 112 (E): C 178.430 178.430 177.963 0.467 RESID 112 (E): CA 58.749 58.749 58.272 0.477 RESID 112 (E): CB 29.194 29.194 29.388 -0.194 RESID 112 (E): H 8.234 8.234 8.436 -0.202 RESID 113 (A): N 120.316 120.316 122.476 -2.160 RESID 113 (A): HA 3.800 3.800 3.985 -0.185 RESID 113 (A): C 178.430 178.430 179.463 -1.033 RESID 113 (A): CA 55.382 55.382 55.664 -0.282 RESID 113 (A): CB 18.602 18.602 18.212 0.390 RESID 113 (A): H 8.118 8.118 7.767 0.351 RESID 114 (L): N 116.901 116.901 116.999 -0.098 RESID 114 (L): HA 3.713 3.713 3.856 -0.143 RESID 114 (L): C 178.431 178.431 178.972 -0.541 RESID 114 (L): CA 57.675 57.675 57.770 -0.095 RESID 114 (L): CB 40.936 40.936 41.255 -0.319 RESID 114 (L): H 7.743 7.743 7.849 -0.106 RESID 115 (K): N 119.066 119.066 117.731 1.335 RESID 115 (K): HA 3.800 3.800 3.964 -0.164 RESID 115 (K): C 179.404 179.404 178.910 0.494 RESID 115 (K): CA 59.883 59.883 59.236 0.647 RESID 115 (K): CB 32.178 32.178 31.929 0.249 RESID 115 (K): H 7.617 7.617 7.239 0.378 RESID 116 (I): N 120.613 120.613 119.407 1.206 RESID 116 (I): HA 3.460 3.460 3.690 -0.230 RESID 116 (I): C 177.016 177.016 177.645 -0.629 RESID 116 (I): CA 64.122 64.122 62.570 1.552 RESID 116 (I): CB 36.323 36.323 36.613 -0.290 RESID 116 (I): H 8.004 8.004 7.807 0.197 RESID 117 (V): N 120.234 120.234 120.948 -0.714 RESID 117 (V): HA 3.260 3.260 3.739 -0.479 RESID 117 (V): C 177.746 177.746 177.826 -0.080 RESID 117 (V): CA 67.505 67.505 67.361 0.144 RESID 117 (V): CB 30.753 30.753 31.021 -0.268 RESID 117 (V): H 8.121 8.121 7.970 0.151 RESID 118 (R): N 118.415 118.415 118.937 -0.522 RESID 118 (R): HA 3.893 3.893 3.832 0.061 RESID 118 (R): C 178.966 178.966 178.605 0.361 RESID 118 (R): CA 60.169 60.169 59.853 0.316 RESID 118 (R): CB 29.702 29.702 29.828 -0.126 RESID 118 (R): H 8.026 8.026 7.763 0.263 RESID 119 (E): N 122.419 122.419 119.251 3.168 RESID 119 (E): HA 4.027 4.027 3.927 0.100 RESID 119 (E): C 179.429 179.429 178.880 0.549 RESID 119 (E): CA 59.530 59.530 58.879 0.651 RESID 119 (E): CB 28.961 28.961 28.822 0.139 RESID 119 (E): H 7.918 7.918 7.342 0.576 RESID 120 (F): N 119.597 119.597 118.816 0.781 RESID 120 (F): HA 4.022 4.022 3.775 0.247 RESID 120 (F): C 177.698 177.698 178.222 -0.524 RESID 120 (F): CA 56.868 56.868 60.582 -3.714 RESID 120 (F): CB 36.753 36.753 37.943 -1.190 RESID 120 (F): H 8.826 8.826 7.422 1.404 RESID 121 (M): N 116.596 116.596 116.963 -0.367 RESID 121 (M): HA 3.931 3.931 3.752 0.179 RESID 121 (M): C 179.577 179.577 178.491 1.086 RESID 121 (M): CA 59.785 59.785 58.739 1.046 RESID 121 (M): CB 33.643 33.643 31.810 1.833 RESID 121 (M): H 8.317 8.317 8.160 0.157 RESID 122 (Q): N 120.565 120.565 119.938 0.627 RESID 122 (Q): HA 4.135 4.135 3.986 0.149 RESID 122 (Q): C 178.893 178.893 178.037 0.856 RESID 122 (Q): CA 58.745 58.745 59.062 -0.317 RESID 122 (Q): CB 28.020 28.020 28.640 -0.620 RESID 122 (Q): H 8.054 8.054 8.019 0.035 RESID 123 (K): N 121.605 121.605 119.815 1.790 RESID 123 (K): HA 4.025 4.025 4.101 -0.076 RESID 123 (K): C 179.307 179.307 178.962 0.345 RESID 123 (K): CA 59.243 59.243 59.236 0.007 RESID 123 (K): CB 32.306 32.306 32.346 -0.040 RESID 123 (K): H 8.400 8.400 7.955 0.445 RESID 124 (A): N 121.873 121.873 121.171 0.702 RESID 124 (A): HA 4.144 4.144 4.358 -0.214 RESID 124 (A): C 179.112 179.112 179.851 -0.739 RESID 124 (A): CA 54.652 54.652 54.926 -0.274 RESID 124 (A): CB 18.934 18.934 18.293 0.641 RESID 124 (A): H 8.601 8.601 8.135 0.466 RESID 125 (G): N 104.755 104.755 105.453 -0.698 RESID 125 (G): C 175.553 175.553 176.381 -0.828 RESID 125 (G): CA 46.291 46.291 46.766 -0.475 RESID 125 (G): H 7.949 7.949 7.994 -0.045 RESID 126 (S): N 116.080 116.080 117.822 -1.742 RESID 126 (S): HA 4.447 4.447 4.327 0.120 RESID 126 (S): C 175.504 175.504 175.426 0.078 RESID 126 (S): CA 59.965 59.965 62.035 -2.070 RESID 126 (S): CB 63.460 63.460 63.470 -0.010 RESID 126 (S): H 7.861 7.861 7.638 0.223 RESID 127 (L): N 122.372 122.372 119.604 2.768 RESID 127 (L): HA 4.282 4.282 4.016 0.266 RESID 127 (L): C 177.990 177.990 178.033 -0.043 RESID 127 (L): CA 56.217 56.217 56.491 -0.274 RESID 127 (L): CB 42.073 42.073 41.800 0.273 RESID 127 (L): H 7.882 7.882 7.727 0.155 RESID 128 (E): N 119.775 119.775 118.167 1.608 RESID 128 (E): HA 3.908 3.908 4.313 -0.405 RESID 128 (E): CA 57.611 57.611 58.140 -0.529 RESID 128 (E): CB 29.830 29.830 29.943 -0.113 RESID 128 (E): H 8.084 8.084 7.702 0.382 RESID 131 (H): N 125.272 125.272 117.535 7.737 RESID 131 (H): H 8.059 8.059 8.245 -0.186 N HA C CA CB H RESID 4 (L): 0.492 0.377 -1.399 0.030 0.837 0.595 RESID 5 (I): -0.209 0.279 -1.267 1.444 2.304 0.550 RESID 6 (L): -0.816 0.775 0.115 -0.642 2.422 0.753 RESID 7 (I): -5.988 0.652 -0.228 -2.169 -0.438 -0.027 RESID 8 (N): -0.178 0.124 2.791 -0.755 0.980 -0.134 RESID 9 (T): -2.286 -0.173 -4.444 1.489 -2.916 -0.054 RESID 10 (N): -1.617 -0.054 -0.672 -1.943 0.346 -0.093 RESID 11 (N): 0.849 -0.120 -0.451 -0.458 -0.292 0.676 RESID 12 (D): 1.129 0.016 0.234 -0.101 0.113 -0.356 RESID 13 (E): 0.285 -0.092 0.099 0.121 -0.633 -0.434 RESID 14 (L): 2.517 -0.179 -0.670 -0.340 -0.927 0.201 RESID 15 (I): -0.490 -0.350 -0.474 1.073 -0.155 1.040 RESID 16 (K): -1.234 -0.145 0.444 0.837 0.289 -0.103 RESID 17 (K): -1.272 -0.098 0.544 0.433 0.561 -0.006 RESID 18 (I): 0.538 -0.253 -0.876 0.472 -0.094 0.826 RESID 19 (K): -0.757 -0.173 -1.246 0.775 0.253 0.122 RESID 20 (K): -2.598 -0.033 -0.719 -0.118 0.027 -0.340 RESID 21 (E): -0.295 -0.082 -0.301 -0.248 0.040 -0.229 RESID 22 (V): -4.931 -0.009 ----- -2.029 -1.948 0.224 RESID 24 (N): ----- 0.165 ----- 3.306 -0.501 ----- RESID 25 (Q): ----- 0.179 -0.749 ----- 0.356 ----- RESID 26 (G): -0.188 ----- 0.209 0.828 ----- 0.403 RESID 27 (Y): -1.461 -0.093 -0.905 0.059 0.127 -0.212 RESID 28 (Q): -2.849 0.102 -0.958 -0.250 1.788 -0.097 RESID 29 (V): -3.172 1.102 -0.448 -2.224 0.725 0.236 RESID 30 (R): -1.084 0.027 -0.777 -0.321 -1.683 0.117 RESID 31 (D): -1.358 -0.287 -0.446 0.317 -0.781 -0.100 RESID 32 (V): -4.944 -0.076 -0.403 0.066 1.130 -0.023 RESID 33 (N): 0.818 0.126 0.114 0.528 1.056 0.722 RESID 34 (D): -3.719 -0.108 -0.800 0.796 -0.774 0.244 RESID 35 (S): -5.389 -0.137 -0.315 0.050 -0.396 0.018 RESID 36 (D): 3.561 0.020 -0.027 0.158 -0.358 0.484 RESID 37 (E): 1.585 -0.003 0.056 0.297 0.381 1.048 RESID 38 (L): -2.466 -0.029 -0.650 0.458 -0.918 0.404 RESID 39 (K): 0.427 -0.048 0.291 -0.043 -0.110 -0.382 RESID 40 (K): 0.019 0.072 0.812 -0.494 -0.140 -0.034 RESID 41 (E): 1.953 0.111 0.500 -0.640 -0.774 0.872 RESID 42 (M): -1.767 0.109 0.629 -0.535 -0.520 0.459 RESID 43 (K): 1.463 0.035 -1.138 0.642 0.040 -0.129 RESID 44 (K): -0.763 -0.197 0.596 1.139 0.174 -0.082 RESID 45 (L): -0.833 0.011 -0.588 -0.787 0.176 0.476 RESID 46 (A): 1.871 -0.136 0.673 0.322 -0.090 0.079 RESID 47 (E): -2.583 -0.034 -1.134 -0.805 -0.223 -0.090 RESID 48 (E): 0.542 -0.196 -2.226 0.893 1.734 -0.622 RESID 49 (K): 1.638 -0.041 0.923 0.140 0.588 0.656 RESID 50 (N): 0.195 0.020 0.953 0.838 0.373 0.852 RESID 51 (F): 1.987 -0.221 ----- 1.289 -0.015 -0.354 RESID 52 (E): ----- -0.181 -2.104 1.278 3.116 ----- RESID 53 (K): -4.685 0.219 -1.517 -0.255 -1.177 -0.505 RESID 54 (I): -0.725 0.538 -1.791 0.449 4.245 0.769 RESID 55 (L): -0.336 0.752 -0.746 -0.586 1.157 0.639 RESID 56 (I): -0.399 0.568 -0.885 0.211 0.771 0.636 RESID 57 (I): 0.613 -0.091 0.121 -0.753 -1.804 -0.124 RESID 58 (S): -1.356 -0.187 0.920 0.310 0.655 0.414 RESID 59 (N): -2.359 -0.348 -0.343 -1.313 -0.841 -0.210 RESID 60 (D): -0.001 0.172 -1.145 -0.044 0.401 0.320 RESID 61 (K): 0.089 -0.281 -1.187 0.196 -0.371 0.323 RESID 62 (Q): -0.399 -0.053 0.581 -1.085 -0.843 -0.021 RESID 63 (L): -0.064 0.144 -0.372 -0.978 -0.896 -0.481 RESID 64 (L): -2.480 -0.003 -6.016 -0.527 -0.554 -0.014 RESID 65 (K): -0.545 -0.103 -0.681 0.104 0.014 0.150 RESID 66 (E): 0.573 -0.042 -0.158 0.338 0.027 -0.056 RESID 67 (M): -2.381 -0.149 -0.937 0.638 0.707 0.123 RESID 68 (L): 0.153 -0.021 -0.576 0.281 -0.528 0.548 RESID 69 (E): -0.233 -0.008 -0.128 0.013 -0.561 -0.281 RESID 70 (L): -1.088 0.103 0.412 -0.016 -0.153 -0.154 RESID 71 (I): -1.692 -0.033 0.199 -0.938 0.160 0.181 RESID 72 (S): 0.325 0.098 0.908 0.217 -0.279 -0.035 RESID 73 (K): 0.886 0.153 0.117 -0.486 0.383 0.209 RESID 74 (L): 0.000 -0.182 -0.071 0.031 -1.149 0.179 RESID 75 (G): -0.971 ----- 1.490 0.771 ----- -0.001 RESID 76 (Y): -1.812 0.016 0.046 -0.561 -3.213 -0.228 RESID 77 (K): -1.392 0.178 -1.066 -0.878 0.421 -0.662 RESID 78 (V): -2.724 0.081 -0.614 -0.737 0.664 -0.279 RESID 79 (F): 0.526 0.081 -0.784 -0.920 0.269 -0.115 RESID 80 (L): -2.044 0.380 -1.190 0.770 0.877 0.034 RESID 81 (L): -1.344 0.146 -0.876 -0.346 -0.060 0.319 RESID 82 (L): -2.536 0.033 -0.434 -0.682 0.986 0.213 RESID 83 (Q): -2.982 0.245 -0.100 0.179 -0.625 -0.449 RESID 84 (D): -2.453 -0.445 -1.555 0.056 0.214 -0.076 RESID 85 (Q): -1.925 0.222 -0.088 -1.312 -0.007 -0.101 RESID 86 (D): 0.293 -0.102 -0.297 -0.380 -0.323 0.493 RESID 87 (E): 0.150 -0.067 0.262 -0.145 -0.211 -0.309 RESID 88 (N): -0.263 0.011 -0.434 -0.431 0.598 -0.115 RESID 89 (E): 0.966 -0.042 -0.646 -0.151 0.056 0.497 RESID 90 (L): -2.028 -0.020 -0.833 -0.833 0.612 -0.190 RESID 91 (E): 0.343 0.051 -0.517 -0.224 -0.100 0.176 RESID 92 (E): -0.490 -0.014 -1.212 -0.080 -0.451 0.380 RESID 93 (F): 0.724 0.019 -0.369 0.568 -0.485 0.289 RESID 94 (K): -2.080 -0.194 -0.888 0.089 -0.169 0.490 RESID 95 (R): 0.079 0.089 0.595 0.261 0.071 0.126 RESID 96 (K): -0.532 0.009 -0.052 -0.124 -0.109 0.281 RESID 97 (I): 0.621 -0.114 1.237 -0.106 -0.622 0.363 RESID 98 (E): 0.749 0.336 1.137 -0.105 0.255 0.599 RESID 99 (S): 2.462 0.040 -0.893 0.577 -0.260 0.288 RESID 100 (Q): 0.853 0.092 -0.171 0.028 0.674 0.322 RESID 101 (G): 0.078 ----- -1.024 0.141 ----- 0.449 RESID 102 (Y): -2.232 0.298 -0.959 -1.152 0.315 -0.309 RESID 103 (E): -1.572 0.216 -1.075 -0.030 0.752 -0.496 RESID 104 (V): -2.450 0.859 -1.319 -2.637 2.289 0.594 RESID 105 (R): -4.069 0.131 -1.516 -0.994 -1.020 0.041 RESID 106 (K): -0.519 0.787 -1.257 -2.059 1.012 0.282 RESID 107 (V): -1.608 0.145 -0.812 -0.916 0.394 0.467 RESID 108 (T): -3.058 0.152 0.201 0.674 0.223 -0.064 RESID 109 (D): -0.303 -0.019 -0.716 -1.016 1.175 0.035 RESID 110 (D): -0.631 -0.250 -0.543 -0.854 -0.531 -0.068 RESID 111 (E): -0.093 -0.147 1.063 0.524 -0.969 -0.294 RESID 112 (E): 1.837 -0.131 0.467 0.477 -0.194 -0.202 RESID 113 (A): -2.160 -0.185 -1.033 -0.282 0.390 0.351 RESID 114 (L): -0.098 -0.143 -0.541 -0.095 -0.319 -0.106 RESID 115 (K): 1.335 -0.164 0.494 0.647 0.249 0.378 RESID 116 (I): 1.206 -0.230 -0.629 1.552 -0.290 0.197 RESID 117 (V): -0.714 -0.479 -0.080 0.144 -0.268 0.151 RESID 118 (R): -0.522 0.061 0.361 0.316 -0.126 0.263 RESID 119 (E): 3.168 0.100 0.549 0.651 0.139 0.576 RESID 120 (F): 0.781 0.247 -0.524 -3.714 -1.190 1.404 RESID 121 (M): -0.367 0.179 1.086 1.046 1.833 0.157 RESID 122 (Q): 0.627 0.149 0.856 -0.317 -0.620 0.035 RESID 123 (K): 1.790 -0.076 0.345 0.007 -0.040 0.445 RESID 124 (A): 0.702 -0.214 -0.739 -0.274 0.641 0.466 RESID 125 (G): -0.698 ----- -0.828 -0.475 ----- -0.045 RESID 126 (S): -1.742 0.120 0.078 -2.070 -0.010 0.223 RESID 127 (L): 2.768 0.266 -0.043 -0.274 0.273 0.155 RESID 128 (E): 1.608 -0.405 ----- -0.529 -0.113 0.382 RESID 131 (H): 7.737 ----- ----- ----- ----- -0.186 DATA CS_STAT_INFO N RMS: 1.991 ppm Count: 122 Average Difference: 0.545 +/- 1.923 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 129 Average Difference: -0.061 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 1.097 ppm Count: 121 Average Difference: 0.397 +/- 1.027 ppm DATA CS_STAT_INFO CA RMS: 0.918 ppm Count: 124 Average Difference: 0.130 +/- 0.912 ppm DATA CS_STAT_INFO CB RMS: 0.993 ppm Count: 121 Average Difference: -0.078 +/- 0.994 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 123 Average Difference: -0.150 +/- 0.376 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (I): HA 4.826 4.826 4.330 0.496 RESID 3 (I): C 173.405 173.405 174.752 -1.347 RESID 3 (I): CA 59.556 59.556 60.121 -0.565 RESID 3 (I): CB 40.508 40.508 39.173 1.335 RESID 3 (I): H 8.444 8.444 7.860 0.584 RESID 4 (L): N 127.785 127.785 128.433 -0.648 RESID 4 (L): HA 5.459 5.459 5.183 0.276 RESID 4 (L): C 174.832 174.832 176.500 -1.668 RESID 4 (L): CA 53.341 53.341 53.126 0.215 RESID 4 (L): CB 45.313 45.313 42.770 2.543 RESID 4 (L): H 9.081 9.081 8.349 0.732 RESID 5 (I): N 123.010 123.010 125.025 -2.015 RESID 5 (I): HA 4.833 4.833 4.401 0.432 RESID 5 (I): C 173.357 173.357 175.049 -1.692 RESID 5 (I): CA 60.544 60.544 59.232 1.312 RESID 5 (I): CB 39.532 39.532 36.198 3.334 RESID 5 (I): H 8.765 8.765 8.588 0.177 RESID 6 (L): N 129.320 129.320 130.164 -0.844 RESID 6 (L): HA 5.346 5.346 5.065 0.281 RESID 6 (L): C 174.795 174.795 175.123 -0.328 RESID 6 (L): CA 53.000 53.000 53.309 -0.309 RESID 6 (L): CB 44.528 44.528 43.914 0.614 RESID 6 (L): H 9.235 9.235 7.943 1.292 RESID 7 (I): N 120.746 120.746 124.923 -4.177 RESID 7 (I): HA 5.181 5.181 4.825 0.356 RESID 7 (I): C 173.819 173.819 173.873 -0.054 RESID 7 (I): CA 58.215 58.215 60.288 -2.074 RESID 7 (I): CB 40.154 40.154 41.554 -1.400 RESID 7 (I): H 8.931 8.931 8.791 0.140 RESID 8 (N): N 125.539 125.539 125.989 -0.450 RESID 8 (N): HA 5.902 5.902 5.905 -0.003 RESID 8 (N): C 176.478 176.478 174.043 2.435 RESID 8 (N): CA 51.104 51.104 51.600 -0.496 RESID 8 (N): CB 42.582 42.582 41.453 1.129 RESID 8 (N): H 8.634 8.634 8.784 -0.150 RESID 9 (T): N 118.493 118.493 120.672 -2.179 RESID 9 (T): HA 4.739 4.739 5.159 -0.420 RESID 9 (T): C 170.114 170.114 174.586 -4.472 RESID 9 (T): CA 60.689 60.689 59.557 1.132 RESID 9 (T): CB 67.766 67.766 71.470 -3.704 RESID 9 (T): H 8.044 8.044 7.955 0.089 RESID 10 (N): N 123.266 123.266 125.878 -2.612 RESID 10 (N): HA 4.967 4.967 4.861 0.106 RESID 10 (N): C 174.601 174.601 174.854 -0.253 RESID 10 (N): CA 51.844 51.844 53.465 -1.621 RESID 10 (N): CB 39.316 39.316 39.001 0.315 RESID 10 (N): H 8.440 8.440 8.744 -0.304 RESID 11 (N): N 120.920 120.920 121.030 -0.110 RESID 11 (N): HA 4.693 4.693 4.834 -0.141 RESID 11 (N): C 174.333 174.333 174.933 -0.600 RESID 11 (N): CA 52.436 52.436 53.396 -0.960 RESID 11 (N): CB 38.349 38.349 39.008 -0.659 RESID 11 (N): H 8.366 8.366 7.645 0.721 RESID 12 (D): N 126.315 126.315 125.058 1.257 RESID 12 (D): HA 4.273 4.273 4.279 -0.006 RESID 12 (D): C 178.089 178.089 177.940 0.149 RESID 12 (D): CA 57.608 57.608 58.032 -0.424 RESID 12 (D): CB 41.161 41.161 40.568 0.593 RESID 12 (D): H 8.586 8.586 8.995 -0.409 RESID 13 (E): N 119.325 119.325 120.404 -1.079 RESID 13 (E): HA 4.026 4.026 4.129 -0.103 RESID 13 (E): C 178.893 178.893 178.551 0.342 RESID 13 (E): CA 59.006 59.006 59.144 -0.138 RESID 13 (E): CB 28.709 28.709 28.987 -0.278 RESID 13 (E): H 8.289 8.289 8.864 -0.575 RESID 14 (L): N 121.683 121.683 119.733 1.950 RESID 14 (L): HA 3.985 3.985 4.147 -0.162 RESID 14 (L): C 178.309 178.309 179.514 -1.205 RESID 14 (L): CA 57.261 57.261 57.172 0.089 RESID 14 (L): CB 40.105 40.105 40.890 -0.785 RESID 14 (L): H 7.577 7.577 7.470 0.107 RESID 15 (I): N 119.483 119.483 120.225 -0.742 RESID 15 (I): HA 3.219 3.219 3.531 -0.312 RESID 15 (I): C 177.138 177.138 177.660 -0.522 RESID 15 (I): CA 66.590 66.590 65.844 0.746 RESID 15 (I): CB 37.424 37.424 37.531 -0.107 RESID 15 (I): H 8.238 8.238 7.829 0.409 RESID 16 (K): N 117.596 117.596 118.920 -1.324 RESID 16 (K): HA 3.843 3.843 3.991 -0.148 RESID 16 (K): C 179.577 179.577 179.137 0.440 RESID 16 (K): CA 60.169 60.169 59.351 0.818 RESID 16 (K): CB 32.164 32.164 31.994 0.170 RESID 16 (K): H 7.604 7.604 7.870 -0.266 RESID 17 (K): N 118.832 118.832 119.804 -0.972 RESID 17 (K): HA 3.992 3.992 4.101 -0.109 RESID 17 (K): C 179.380 179.380 178.833 0.547 RESID 17 (K): CA 59.840 59.840 59.434 0.406 RESID 17 (K): CB 33.065 33.065 32.493 0.572 RESID 17 (K): H 7.583 7.583 7.817 -0.234 RESID 18 (I): N 120.961 120.961 120.510 0.451 RESID 18 (I): HA 3.372 3.372 3.601 -0.229 RESID 18 (I): C 176.967 176.967 177.743 -0.776 RESID 18 (I): CA 65.474 65.474 65.139 0.335 RESID 18 (I): CB 37.556 37.556 37.644 -0.088 RESID 18 (I): H 8.785 8.785 7.971 0.814 RESID 19 (K): N 118.324 118.324 118.490 -0.166 RESID 19 (K): HA 3.680 3.680 3.855 -0.175 RESID 19 (K): C 177.746 177.746 179.015 -1.269 RESID 19 (K): CA 60.853 60.853 59.945 0.908 RESID 19 (K): CB 32.326 32.326 32.108 0.218 RESID 19 (K): H 8.532 8.532 7.944 0.588 RESID 20 (K): N 116.284 116.284 118.434 -2.150 RESID 20 (K): HA 4.087 4.087 4.215 -0.128 RESID 20 (K): C 178.406 178.406 179.344 -0.938 RESID 20 (K): CA 58.539 58.539 58.147 0.392 RESID 20 (K): CB 31.981 31.981 32.105 -0.124 RESID 20 (K): H 7.303 7.303 7.512 -0.209 RESID 21 (E): N 118.488 118.488 118.845 -0.357 RESID 21 (E): HA 3.963 3.963 4.071 -0.108 RESID 21 (E): C 179.088 179.088 179.374 -0.286 RESID 21 (E): CA 58.894 58.894 58.905 -0.011 RESID 21 (E): CB 29.434 29.434 29.410 0.024 RESID 21 (E): H 7.665 7.665 8.196 -0.531 RESID 22 (V): N 109.032 109.032 114.939 -5.907 RESID 22 (V): HA 4.132 4.132 4.111 0.021 RESID 22 (V): CA 62.799 62.799 64.637 -1.838 RESID 22 (V): CB 29.829 29.829 31.381 -1.552 RESID 22 (V): H 8.037 8.037 7.853 0.184 RESID 24 (N): HA 4.717 4.717 4.547 0.170 RESID 24 (N): CA 58.808 58.808 55.400 3.408 RESID 24 (N): CB 38.171 38.171 38.510 -0.339 RESID 25 (Q): HA 4.646 4.646 4.579 0.067 RESID 25 (Q): C 175.692 175.692 176.221 -0.529 RESID 25 (Q): CB 29.018 29.018 28.759 0.259 RESID 26 (G): N 106.368 106.368 107.186 -0.818 RESID 26 (G): C 174.382 174.382 174.370 0.012 RESID 26 (G): CA 45.957 45.957 45.518 0.439 RESID 26 (G): H 8.020 8.020 7.555 0.465 RESID 27 (Y): N 119.082 119.082 119.195 -0.113 RESID 27 (Y): HA 4.433 4.433 4.871 -0.438 RESID 27 (Y): C 174.528 174.528 175.537 -1.009 RESID 27 (Y): CA 58.054 58.054 56.485 1.569 RESID 27 (Y): CB 39.005 39.005 39.175 -0.170 RESID 27 (Y): H 7.845 7.845 7.699 0.146 RESID 28 (Q): N 120.362 120.362 125.447 -5.085 RESID 28 (Q): HA 4.499 4.499 4.337 0.162 RESID 28 (Q): C 174.625 174.625 175.406 -0.781 RESID 28 (Q): CA 54.380 54.380 55.784 -1.404 RESID 28 (Q): CB 30.455 30.455 28.206 2.248 RESID 28 (Q): H 8.338 8.338 8.336 0.002 RESID 29 (V): N 123.482 123.482 125.655 -2.173 RESID 29 (V): HA 5.043 5.043 4.410 0.633 RESID 29 (V): C 175.820 175.820 176.262 -0.442 RESID 29 (V): CA 61.488 61.488 62.787 -1.299 RESID 29 (V): CB 32.473 32.473 31.885 0.588 RESID 29 (V): H 8.776 8.776 8.439 0.337 RESID 30 (R): N 127.787 127.787 129.826 -2.039 RESID 30 (R): HA 4.740 4.740 4.686 0.054 RESID 30 (R): C 173.332 173.332 174.325 -0.993 RESID 30 (R): CA 53.788 53.788 53.811 -0.023 RESID 30 (R): CB 32.391 32.391 31.832 0.559 RESID 30 (R): H 9.135 9.135 8.865 0.270 RESID 31 (D): N 121.895 121.895 122.633 -0.738 RESID 31 (D): HA 5.210 5.210 5.339 -0.129 RESID 31 (D): C 175.282 175.282 175.417 -0.135 RESID 31 (D): CA 53.370 53.370 52.453 0.917 RESID 31 (D): CB 42.722 42.722 42.699 0.023 RESID 31 (D): H 8.377 8.377 8.535 -0.158 RESID 32 (V): N 120.426 120.426 121.229 -0.803 RESID 32 (V): HA 4.248 4.248 4.299 -0.051 RESID 32 (V): C 174.114 174.114 174.741 -0.627 RESID 32 (V): CA 61.557 61.557 61.200 0.357 RESID 32 (V): CB 33.884 33.884 33.707 0.177 RESID 32 (V): H 8.441 8.441 8.611 -0.170 RESID 33 (N): N 122.700 122.700 125.569 -2.869 RESID 33 (N): HA 4.977 4.977 5.054 -0.077 RESID 33 (N): C 174.235 174.235 174.930 -0.695 RESID 33 (N): CA 53.396 53.396 53.832 -0.436 RESID 33 (N): CB 40.869 40.869 40.397 0.472 RESID 33 (N): H 9.550 9.550 8.882 0.668 RESID 34 (D): N 114.885 114.885 117.793 -2.908 RESID 34 (D): HA 4.703 4.703 4.863 -0.160 RESID 34 (D): C 175.626 175.626 176.105 -0.479 RESID 34 (D): CA 53.483 53.483 52.444 1.039 RESID 34 (D): CB 42.396 42.396 43.568 -1.172 RESID 34 (D): H 7.616 7.616 7.789 -0.173 RESID 35 (S): N 114.381 114.381 118.782 -4.401 RESID 35 (S): HA 4.046 4.046 4.076 -0.030 RESID 35 (S): C 175.991 175.991 176.150 -0.159 RESID 35 (S): CA 61.446 61.446 62.008 -0.562 RESID 35 (S): CB 62.764 62.764 63.063 -0.299 RESID 35 (S): H 8.869 8.869 8.748 0.121 RESID 36 (D): N 124.695 124.695 121.001 3.694 RESID 36 (D): HA 4.519 4.519 4.377 0.142 RESID 36 (D): C 179.136 179.136 178.153 0.983 RESID 36 (D): CA 57.668 57.668 57.590 0.078 RESID 36 (D): CB 40.284 40.284 40.996 -0.712 RESID 36 (D): H 8.388 8.388 8.240 0.148 RESID 37 (E): N 122.449 122.449 119.768 2.681 RESID 37 (E): HA 4.059 4.059 4.039 0.020 RESID 37 (E): C 178.698 178.698 178.962 -0.264 RESID 37 (E): CA 59.209 59.209 58.820 0.389 RESID 37 (E): CB 29.721 29.721 29.570 0.151 RESID 37 (E): H 9.009 9.009 7.647 1.362 RESID 38 (L): N 119.580 119.580 121.949 -2.369 RESID 38 (L): HA 3.911 3.911 3.936 -0.025 RESID 38 (L): C 177.649 177.649 178.385 -0.736 RESID 38 (L): CA 59.133 59.133 58.372 0.761 RESID 38 (L): CB 41.069 41.069 42.002 -0.932 RESID 38 (L): H 8.203 8.203 7.735 0.468 RESID 39 (K): N 118.404 118.404 118.340 0.064 RESID 39 (K): HA 3.841 3.841 3.924 -0.083 RESID 39 (K): C 179.577 179.577 179.145 0.432 RESID 39 (K): CA 59.866 59.866 59.723 0.143 RESID 39 (K): CB 32.048 32.048 32.141 -0.093 RESID 39 (K): H 7.829 7.829 7.797 0.032 RESID 40 (K): N 119.271 119.271 118.798 0.473 RESID 40 (K): HA 4.022 4.022 4.008 0.014 RESID 40 (K): C 179.577 179.577 179.224 0.353 RESID 40 (K): CA 59.590 59.590 58.772 0.818 RESID 40 (K): CB 32.400 32.400 31.776 0.624 RESID 40 (K): H 7.779 7.779 7.533 0.246 RESID 41 (E): N 119.647 119.647 119.315 0.332 RESID 41 (E): HA 4.263 4.263 4.089 0.174 RESID 41 (E): C 179.504 179.504 179.146 0.358 RESID 41 (E): CA 58.074 58.074 58.747 -0.673 RESID 41 (E): CB 28.246 28.246 29.262 -1.016 RESID 41 (E): H 8.721 8.721 8.063 0.658 RESID 42 (M): N 118.114 118.114 118.295 -0.181 RESID 42 (M): HA 4.383 4.383 4.259 0.124 RESID 42 (M): C 179.185 179.185 178.597 0.588 RESID 42 (M): CA 57.054 57.054 57.272 -0.218 RESID 42 (M): CB 31.254 31.254 31.807 -0.553 RESID 42 (M): H 8.779 8.779 7.964 0.815 RESID 43 (K): N 120.740 120.740 119.251 1.489 RESID 43 (K): HA 4.088 4.088 4.071 0.017 RESID 43 (K): C 178.187 178.187 178.834 -0.647 RESID 43 (K): CA 59.390 59.390 59.109 0.280 RESID 43 (K): CB 31.962 31.962 31.677 0.285 RESID 43 (K): H 7.499 7.499 7.712 -0.213 RESID 44 (K): N 118.269 118.269 119.421 -1.152 RESID 44 (K): HA 4.061 4.061 4.133 -0.072 RESID 44 (K): C 179.601 179.601 178.862 0.739 RESID 44 (K): CA 59.500 59.500 58.935 0.565 RESID 44 (K): CB 32.070 32.070 31.943 0.127 RESID 44 (K): H 7.445 7.445 7.390 0.055 RESID 45 (L): N 117.785 117.785 118.638 -0.853 RESID 45 (L): HA 4.148 4.148 4.152 -0.004 RESID 45 (L): C 178.357 178.357 179.019 -0.662 RESID 45 (L): CA 57.187 57.187 57.235 -0.048 RESID 45 (L): CB 41.773 41.773 41.699 0.074 RESID 45 (L): H 8.161 8.161 7.768 0.393 RESID 46 (A): N 118.538 118.538 120.922 -2.384 RESID 46 (A): HA 4.252 4.252 4.231 0.021 RESID 46 (A): C 178.893 178.893 179.145 -0.252 RESID 46 (A): CA 53.672 53.672 54.258 -0.586 RESID 46 (A): CB 18.882 18.882 18.644 0.238 RESID 46 (A): H 7.637 7.637 8.027 -0.390 RESID 47 (E): N 115.492 115.492 116.208 -0.716 RESID 47 (E): HA 4.250 4.250 4.259 -0.009 RESID 47 (E): C 176.478 176.478 175.697 0.781 RESID 47 (E): CA 56.931 56.931 56.809 0.123 RESID 47 (E): CB 30.417 30.417 29.894 0.523 RESID 47 (E): H 7.713 7.713 7.868 -0.155 RESID 48 (E): N 120.573 120.573 115.109 5.464 RESID 48 (E): HA 4.373 4.373 4.031 0.342 RESID 48 (E): C 173.624 173.624 175.550 -1.926 RESID 48 (E): CA 56.021 56.021 56.859 -0.838 RESID 48 (E): CB 29.910 29.910 27.216 2.694 RESID 48 (E): H 7.748 7.748 7.682 0.066 RESID 49 (K): N 124.420 124.420 121.423 2.997 RESID 49 (K): HA 4.318 4.318 4.060 0.258 RESID 49 (K): C 176.843 176.843 176.020 0.823 RESID 49 (K): CA 56.517 56.517 57.344 -0.827 RESID 49 (K): CB 32.462 32.462 32.072 0.390 RESID 49 (K): H 8.607 8.607 7.493 1.114 RESID 50 (N): N 117.993 117.993 120.981 -2.988 RESID 50 (N): HA 4.624 4.624 4.461 0.163 RESID 50 (N): C 176.454 176.454 173.901 2.553 RESID 50 (N): CA 53.555 53.555 53.699 -0.144 RESID 50 (N): CB 39.036 39.036 37.971 1.065 RESID 50 (N): H 8.723 8.723 8.321 0.402 RESID 51 (F): N 120.700 120.700 119.013 1.687 RESID 51 (F): HA 4.758 4.758 4.561 0.197 RESID 51 (F): CA 57.935 57.935 56.330 1.605 RESID 51 (F): CB 38.975 38.975 38.538 0.437 RESID 51 (F): H 8.341 8.341 8.565 -0.224 RESID 52 (E): HA 4.258 4.258 4.291 -0.033 RESID 52 (E): C 173.600 173.600 175.059 -1.459 RESID 52 (E): CA 56.254 56.254 54.388 1.867 RESID 52 (E): CB 33.459 33.459 34.187 -0.728 RESID 53 (K): N 119.964 119.964 122.564 -2.600 RESID 53 (K): HA 4.689 4.689 4.595 0.094 RESID 53 (K): C 174.430 174.430 175.473 -1.043 RESID 53 (K): CA 55.356 55.356 55.445 -0.089 RESID 53 (K): CB 31.445 31.445 31.443 0.002 RESID 53 (K): H 7.962 7.962 8.354 -0.392 RESID 54 (I): N 124.730 124.730 123.397 1.333 RESID 54 (I): HA 4.846 4.846 4.335 0.511 RESID 54 (I): C 173.089 173.089 174.936 -1.847 RESID 54 (I): CA 59.264 59.264 58.401 0.863 RESID 54 (I): CB 41.953 41.953 38.542 3.411 RESID 54 (I): H 8.804 8.804 8.171 0.633 RESID 55 (L): N 130.086 130.086 129.489 0.597 RESID 55 (L): HA 5.641 5.641 4.990 0.651 RESID 55 (L): C 174.430 174.430 175.056 -0.626 RESID 55 (L): CA 53.502 53.502 53.656 -0.154 RESID 55 (L): CB 45.202 45.202 44.528 0.674 RESID 55 (L): H 9.103 9.103 8.347 0.756 RESID 56 (I): N 125.983 125.983 127.637 -1.654 RESID 56 (I): HA 5.057 5.057 5.030 0.027 RESID 56 (I): C 174.089 174.089 175.570 -1.481 RESID 56 (I): CA 59.110 59.110 58.455 0.655 RESID 56 (I): CB 39.823 39.823 37.590 2.233 RESID 56 (I): H 9.182 9.182 8.536 0.646 RESID 57 (I): N 127.241 127.241 128.813 -1.572 RESID 57 (I): HA 4.912 4.912 4.551 0.361 RESID 57 (I): C 174.869 174.869 175.193 -0.324 RESID 57 (I): CA 59.255 59.255 61.034 -1.779 RESID 57 (I): CB 38.951 38.951 39.360 -0.409 RESID 57 (I): H 8.541 8.541 8.311 0.230 RESID 58 (S): N 119.270 119.270 120.842 -1.572 RESID 58 (S): HA 5.007 5.007 5.410 -0.403 RESID 58 (S): C 174.211 174.211 174.495 -0.284 RESID 58 (S): CA 56.727 56.727 56.269 0.458 RESID 58 (S): CB 66.615 66.615 65.240 1.375 RESID 58 (S): H 8.810 8.810 8.796 0.014 RESID 59 (N): N 122.382 122.382 125.826 -3.444 RESID 59 (N): HA 4.711 4.711 5.168 -0.457 RESID 59 (N): C 174.795 174.795 175.193 -0.398 RESID 59 (N): CA 52.507 52.507 53.286 -0.779 RESID 59 (N): CB 38.962 38.962 39.158 -0.196 RESID 59 (N): H 8.794 8.794 8.283 0.511 RESID 60 (D): N 119.744 119.744 119.111 0.633 RESID 60 (D): HA 4.863 4.863 4.783 0.080 RESID 60 (D): C 176.015 176.015 176.687 -0.672 RESID 60 (D): CA 53.097 53.097 52.547 0.550 RESID 60 (D): CB 42.949 42.949 43.451 -0.502 RESID 60 (D): H 7.857 7.857 7.578 0.279 RESID 61 (K): N 125.818 125.818 123.944 1.874 RESID 61 (K): HA 3.722 3.722 4.099 -0.377 RESID 61 (K): C 177.673 177.673 178.494 -0.821 RESID 61 (K): CA 59.632 59.632 59.977 -0.345 RESID 61 (K): CB 31.518 31.518 32.166 -0.648 RESID 61 (K): H 8.904 8.904 8.564 0.340 RESID 62 (Q): N 118.918 118.918 119.615 -0.697 RESID 62 (Q): HA 4.105 4.105 4.208 -0.103 RESID 62 (Q): C 178.747 178.747 177.774 0.973 RESID 62 (Q): CA 58.301 58.301 58.689 -0.388 RESID 62 (Q): CB 27.448 27.448 27.744 -0.296 RESID 62 (Q): H 8.434 8.434 8.517 -0.083 RESID 63 (L): N 120.071 120.071 119.710 0.361 RESID 63 (L): HA 4.134 4.134 3.978 0.156 RESID 63 (L): C 178.552 178.552 178.926 -0.374 RESID 63 (L): CA 56.643 56.643 57.867 -1.224 RESID 63 (L): CB 40.894 40.894 41.576 -0.682 RESID 63 (L): H 7.671 7.671 8.191 -0.520 RESID 64 (L): N 117.705 117.705 119.965 -2.260 RESID 64 (L): HA 3.907 3.907 3.913 -0.006 RESID 64 (L): C 172.526 172.526 178.384 -5.858 RESID 64 (L): CA 57.778 57.778 58.433 -0.655 RESID 64 (L): CB 41.350 41.350 41.889 -0.539 RESID 64 (L): H 7.626 7.626 7.552 0.074 RESID 65 (K): N 118.311 118.311 119.248 -0.937 RESID 65 (K): HA 3.794 3.794 3.931 -0.137 RESID 65 (K): C 178.479 178.479 179.194 -0.715 RESID 65 (K): CA 60.226 60.226 60.102 0.124 RESID 65 (K): CB 32.266 32.266 32.234 0.032 RESID 65 (K): H 8.038 8.038 7.875 0.163 RESID 66 (E): N 119.362 119.362 118.685 0.677 RESID 66 (E): HA 4.026 4.026 4.051 -0.025 RESID 66 (E): C 178.893 178.893 179.178 -0.285 RESID 66 (E): CA 59.119 59.119 58.952 0.167 RESID 66 (E): CB 29.262 29.262 29.269 -0.007 RESID 66 (E): H 7.803 7.803 8.122 -0.319 RESID 67 (M): N 118.398 118.398 120.240 -1.842 RESID 67 (M): HA 3.948 3.948 4.083 -0.135 RESID 67 (M): C 177.527 177.527 178.288 -0.761 RESID 67 (M): CA 59.963 59.963 58.496 1.467 RESID 67 (M): CB 33.443 33.443 32.392 1.051 RESID 67 (M): H 8.394 8.394 7.944 0.450 RESID 68 (L): N 118.269 118.269 117.998 0.271 RESID 68 (L): HA 3.779 3.779 3.817 -0.038 RESID 68 (L): C 178.869 178.869 179.287 -0.418 RESID 68 (L): CA 57.941 57.941 57.763 0.178 RESID 68 (L): CB 40.875 40.875 41.187 -0.312 RESID 68 (L): H 8.471 8.471 8.232 0.239 RESID 69 (E): N 118.681 118.681 119.760 -1.079 RESID 69 (E): HA 4.055 4.055 4.090 -0.035 RESID 69 (E): C 179.063 179.063 179.488 -0.425 RESID 69 (E): CA 59.424 59.424 59.412 0.012 RESID 69 (E): CB 29.140 29.140 29.610 -0.470 RESID 69 (E): H 7.627 7.627 7.886 -0.259 RESID 70 (L): N 119.503 119.503 119.999 -0.496 RESID 70 (L): HA 4.161 4.161 4.062 0.099 RESID 70 (L): C 179.699 179.699 179.197 0.502 RESID 70 (L): CA 57.774 57.774 57.718 0.056 RESID 70 (L): CB 41.944 41.944 41.927 0.017 RESID 70 (L): H 7.717 7.717 7.889 -0.172 RESID 71 (I): N 116.791 116.791 119.998 -3.207 RESID 71 (I): HA 3.737 3.737 3.685 0.052 RESID 71 (I): C 178.357 178.357 178.088 0.269 RESID 71 (I): CA 64.242 64.242 65.354 -1.112 RESID 71 (I): CB 37.901 37.901 37.631 0.270 RESID 71 (I): H 8.598 8.598 8.295 0.303 RESID 72 (S): N 116.517 116.517 115.612 0.905 RESID 72 (S): HA 4.365 4.365 4.258 0.107 RESID 72 (S): C 176.845 176.845 176.071 0.774 RESID 72 (S): CA 61.365 61.365 61.145 0.220 RESID 72 (S): CB 62.780 62.780 62.627 0.153 RESID 72 (S): H 8.023 8.023 8.112 -0.089 RESID 73 (K): N 120.731 120.731 119.985 0.746 RESID 73 (K): HA 4.291 4.291 4.135 0.156 RESID 73 (K): C 177.771 177.771 177.740 0.031 RESID 73 (K): CA 57.476 57.476 57.768 -0.292 RESID 73 (K): CB 32.146 32.146 32.391 -0.245 RESID 73 (K): H 7.723 7.723 7.470 0.253 RESID 74 (L): N 117.572 117.572 117.709 -0.137 RESID 74 (L): HA 4.227 4.227 4.199 0.028 RESID 74 (L): C 177.332 177.332 178.015 -0.683 RESID 74 (L): CA 55.199 55.199 55.783 -0.584 RESID 74 (L): CB 41.486 41.486 42.670 -1.184 RESID 74 (L): H 7.609 7.609 7.522 0.087 RESID 75 (G): N 105.991 105.991 105.421 0.570 RESID 75 (G): C 174.771 174.771 173.459 1.312 RESID 75 (G): CA 45.842 45.842 44.358 1.484 RESID 75 (G): H 7.925 7.925 7.856 0.069 RESID 76 (Y): N 118.452 118.452 119.776 -1.324 RESID 76 (Y): HA 4.778 4.778 4.652 0.126 RESID 76 (Y): C 175.234 175.234 175.516 -0.282 RESID 76 (Y): CA 55.504 55.504 56.025 -0.521 RESID 76 (Y): CB 37.962 37.962 41.117 -3.155 RESID 76 (Y): H 7.366 7.366 7.555 -0.189 RESID 77 (K): N 122.866 122.866 123.794 -0.928 RESID 77 (K): HA 4.548 4.548 4.306 0.242 RESID 77 (K): C 174.138 174.138 174.822 -0.684 RESID 77 (K): CA 55.070 55.070 55.426 -0.356 RESID 77 (K): CB 32.217 32.217 31.576 0.641 RESID 77 (K): H 8.290 8.290 8.703 -0.413 RESID 78 (V): N 124.071 124.071 124.582 -0.511 RESID 78 (V): HA 5.166 5.166 4.647 0.519 RESID 78 (V): C 174.162 174.162 174.936 -0.774 RESID 78 (V): CA 60.229 60.229 60.651 -0.423 RESID 78 (V): CB 34.355 34.355 32.393 1.962 RESID 78 (V): H 7.830 7.830 8.078 -0.248 RESID 79 (F): N 126.174 126.174 126.484 -0.310 RESID 79 (F): HA 4.567 4.567 4.764 -0.197 RESID 79 (F): C 173.357 173.357 173.996 -0.639 RESID 79 (F): CA 55.953 55.953 55.112 0.841 RESID 79 (F): CB 40.184 40.184 39.745 0.439 RESID 79 (F): H 8.374 8.374 7.965 0.409 RESID 80 (L): N 123.959 123.959 126.032 -2.073 RESID 80 (L): HA 5.546 5.546 5.236 0.310 RESID 80 (L): C 173.503 173.503 174.511 -1.008 RESID 80 (L): CA 53.998 53.998 52.845 1.153 RESID 80 (L): CB 45.667 45.667 45.547 0.120 RESID 80 (L): H 8.601 8.601 8.676 -0.075 RESID 81 (L): N 126.694 126.694 128.077 -1.383 RESID 81 (L): HA 5.269 5.269 5.274 -0.005 RESID 81 (L): C 173.649 173.649 174.592 -0.943 RESID 81 (L): CA 53.064 53.064 53.169 -0.105 RESID 81 (L): CB 45.777 45.777 44.934 0.843 RESID 81 (L): H 9.063 9.063 8.784 0.279 RESID 82 (L): N 124.888 124.888 128.039 -3.151 RESID 82 (L): HA 4.911 4.911 4.741 0.170 RESID 82 (L): C 174.479 174.479 174.938 -0.459 RESID 82 (L): CA 53.135 53.135 53.973 -0.838 RESID 82 (L): CB 44.222 44.222 42.886 1.336 RESID 82 (L): H 8.864 8.864 9.186 -0.322 RESID 83 (Q): N 122.153 122.153 125.706 -3.553 RESID 83 (Q): HA 5.260 5.260 5.345 -0.085 RESID 83 (Q): C 174.333 174.333 174.201 0.132 RESID 83 (Q): CA 54.586 54.586 54.365 0.221 RESID 83 (Q): CB 29.870 29.870 31.369 -1.499 RESID 83 (Q): H 8.437 8.437 8.918 -0.481 RESID 84 (D): N 124.451 124.451 126.544 -2.093 RESID 84 (D): HA 4.502 4.502 4.977 -0.475 RESID 84 (D): C 174.308 174.308 175.054 -0.746 RESID 84 (D): CA 54.015 54.015 53.644 0.371 RESID 84 (D): CB 43.771 43.771 44.493 -0.722 RESID 84 (D): H 8.205 8.205 8.445 -0.240 RESID 85 (Q): N 120.202 120.202 122.218 -2.016 RESID 85 (Q): HA 4.334 4.334 4.161 0.173 RESID 85 (Q): C 175.431 175.431 175.633 -0.202 RESID 85 (Q): CA 56.595 56.595 57.695 -1.100 RESID 85 (Q): CB 29.334 29.334 29.190 0.144 RESID 85 (Q): H 8.617 8.617 8.693 -0.076 RESID 86 (D): N 120.508 120.508 121.323 -0.815 RESID 86 (D): HA 4.685 4.685 4.680 0.005 RESID 86 (D): C 175.747 175.747 176.497 -0.750 RESID 86 (D): CA 53.512 53.512 54.866 -1.354 RESID 86 (D): CB 40.957 40.957 40.669 0.288 RESID 86 (D): H 8.691 8.691 8.267 0.424 RESID 87 (E): N 123.604 123.604 123.979 -0.375 RESID 87 (E): HA 4.035 4.035 4.002 0.033 RESID 87 (E): C 177.771 177.771 177.712 0.059 RESID 87 (E): CA 58.522 58.522 60.095 -1.573 RESID 87 (E): CB 29.575 29.575 29.660 -0.085 RESID 87 (E): H 8.642 8.642 8.333 0.309 RESID 88 (N): N 118.838 118.838 117.457 1.381 RESID 88 (N): HA 4.561 4.561 4.488 0.073 RESID 88 (N): C 177.089 177.089 177.371 -0.282 RESID 88 (N): CA 55.642 55.642 56.318 -0.676 RESID 88 (N): CB 38.166 38.166 37.488 0.678 RESID 88 (N): H 8.527 8.527 8.715 -0.188 RESID 89 (E): N 120.947 120.947 120.015 0.932 RESID 89 (E): HA 4.147 4.147 4.323 -0.176 RESID 89 (E): C 178.357 178.357 179.103 -0.746 RESID 89 (E): CA 58.251 58.251 58.592 -0.341 RESID 89 (E): CB 29.244 29.244 29.010 0.234 RESID 89 (E): H 8.221 8.221 8.276 -0.055 RESID 90 (L): N 119.582 119.582 120.838 -1.256 RESID 90 (L): HA 4.205 4.205 4.211 -0.006 RESID 90 (L): C 177.917 177.917 178.407 -0.490 RESID 90 (L): CA 56.944 56.944 57.148 -0.204 RESID 90 (L): CB 42.456 42.456 41.695 0.761 RESID 90 (L): H 8.047 8.047 8.016 0.031 RESID 91 (E): N 119.029 119.029 120.048 -1.019 RESID 91 (E): HA 4.073 4.073 3.951 0.122 RESID 91 (E): C 178.284 178.284 178.687 -0.403 RESID 91 (E): CA 59.129 59.129 59.608 -0.479 RESID 91 (E): CB 28.970 28.970 29.125 -0.155 RESID 91 (E): H 7.940 7.940 8.192 -0.252 RESID 92 (E): N 118.667 118.667 119.609 -0.942 RESID 92 (E): HA 4.032 4.032 4.004 0.028 RESID 92 (E): C 178.103 178.103 179.100 -0.997 RESID 92 (E): CA 59.252 59.252 59.130 0.122 RESID 92 (E): CB 28.932 28.932 29.512 -0.580 RESID 92 (E): H 8.088 8.088 7.545 0.543 RESID 93 (F): N 120.118 120.118 120.062 0.056 RESID 93 (F): HA 4.340 4.340 4.156 0.184 RESID 93 (F): C 176.894 176.894 177.404 -0.510 RESID 93 (F): CA 60.445 60.445 60.715 -0.270 RESID 93 (F): CB 38.987 38.987 39.200 -0.213 RESID 93 (F): H 8.103 8.103 7.829 0.274 RESID 94 (K): N 118.941 118.941 119.101 -0.160 RESID 94 (K): HA 3.617 3.617 3.893 -0.277 RESID 94 (K): C 177.600 177.600 179.195 -1.595 RESID 94 (K): CA 60.076 60.076 59.065 1.011 RESID 94 (K): CB 32.465 32.465 32.228 0.237 RESID 94 (K): H 8.606 8.606 8.201 0.405 RESID 95 (R): N 117.194 117.194 118.613 -1.419 RESID 95 (R): HA 4.150 4.150 3.961 0.189 RESID 95 (R): C 179.404 179.404 179.014 0.390 RESID 95 (R): CA 59.103 59.103 59.644 -0.541 RESID 95 (R): CB 29.819 29.819 30.089 -0.270 RESID 95 (R): H 8.159 8.159 7.975 0.184 RESID 96 (K): N 119.582 119.582 119.683 -0.101 RESID 96 (K): HA 4.065 4.065 4.051 0.014 RESID 96 (K): C 179.034 179.034 179.524 -0.490 RESID 96 (K): CA 58.934 58.934 59.096 -0.162 RESID 96 (K): CB 32.069 32.069 32.008 0.061 RESID 96 (K): H 7.786 7.786 7.580 0.206 RESID 97 (I): N 118.550 118.550 119.174 -0.624 RESID 97 (I): HA 3.938 3.938 4.051 -0.113 RESID 97 (I): C 178.284 178.284 178.649 -0.365 RESID 97 (I): CA 62.569 62.569 63.916 -1.347 RESID 97 (I): CB 37.206 37.206 37.885 -0.679 RESID 97 (I): H 7.831 7.831 7.422 0.409 RESID 98 (E): N 121.984 121.984 120.202 1.782 RESID 98 (E): HA 4.336 4.336 4.013 0.323 RESID 98 (E): C 180.040 180.040 177.888 2.152 RESID 98 (E): CA 58.950 58.950 58.757 0.193 RESID 98 (E): CB 29.435 29.435 29.178 0.257 RESID 98 (E): H 8.670 8.670 8.105 0.565 RESID 99 (S): N 115.499 115.499 113.731 1.768 RESID 99 (S): HA 4.343 4.343 4.289 0.054 RESID 99 (S): C 174.820 174.820 176.022 -1.202 RESID 99 (S): CA 60.410 60.410 60.248 0.162 RESID 99 (S): CB 62.680 62.680 63.105 -0.425 RESID 99 (S): H 8.099 8.099 7.539 0.560 RESID 100 (Q): N 119.301 119.301 118.845 0.456 RESID 100 (Q): HA 4.310 4.310 4.151 0.159 RESID 100 (Q): C 175.857 175.857 175.462 0.395 RESID 100 (Q): CA 55.926 55.926 55.697 0.229 RESID 100 (Q): CB 29.212 29.212 29.018 0.194 RESID 100 (Q): H 7.623 7.623 7.272 0.351 RESID 101 (G): N 105.765 105.765 107.415 -1.650 RESID 101 (G): C 173.748 173.748 173.732 0.016 RESID 101 (G): CA 45.203 45.203 45.037 0.166 RESID 101 (G): H 7.945 7.945 7.530 0.415 RESID 102 (Y): N 117.993 117.993 117.720 0.273 RESID 102 (Y): HA 4.672 4.672 4.995 -0.323 RESID 102 (Y): C 174.747 174.747 175.308 -0.561 RESID 102 (Y): CA 56.254 56.254 55.047 1.207 RESID 102 (Y): CB 39.048 39.048 40.342 -1.294 RESID 102 (Y): H 6.890 6.890 7.643 -0.753 RESID 103 (E): N 122.864 122.864 123.819 -0.955 RESID 103 (E): HA 4.507 4.507 4.586 -0.079 RESID 103 (E): C 174.162 174.162 175.104 -0.942 RESID 103 (E): CA 56.384 56.384 55.679 0.705 RESID 103 (E): CB 30.371 30.371 29.627 0.744 RESID 103 (E): H 8.318 8.318 8.869 -0.551 RESID 104 (V): N 124.342 124.342 126.854 -2.512 RESID 104 (V): HA 5.228 5.228 4.714 0.514 RESID 104 (V): C 174.235 174.235 175.831 -1.596 RESID 104 (V): CA 59.280 59.280 61.713 -2.433 RESID 104 (V): CB 34.167 34.167 32.417 1.750 RESID 104 (V): H 8.651 8.651 8.072 0.579 RESID 105 (R): N 124.856 124.856 128.865 -4.009 RESID 105 (R): HA 4.915 4.915 4.778 0.137 RESID 105 (R): C 173.917 173.917 175.344 -1.427 RESID 105 (R): CA 52.465 52.465 53.478 -1.013 RESID 105 (R): CB 32.955 32.955 32.207 0.748 RESID 105 (R): H 8.705 8.705 9.125 -0.420 RESID 106 (K): N 121.499 121.499 123.640 -2.141 RESID 106 (K): HA 5.578 5.578 5.344 0.234 RESID 106 (K): C 174.820 174.820 175.739 -0.919 RESID 106 (K): CA 53.868 53.868 55.774 -1.906 RESID 106 (K): CB 35.299 35.299 34.249 1.050 RESID 106 (K): H 8.807 8.807 8.588 0.219 RESID 107 (V): N 118.792 118.792 121.872 -3.080 RESID 107 (V): HA 4.615 4.615 4.529 0.086 RESID 107 (V): C 173.332 173.332 174.359 -1.027 RESID 107 (V): CA 60.222 60.222 60.149 0.073 RESID 107 (V): CB 35.234 35.234 35.906 -0.672 RESID 107 (V): H 8.555 8.555 8.472 0.083 RESID 108 (T): N 114.072 114.072 115.489 -1.417 RESID 108 (T): HA 4.781 4.781 4.608 0.173 RESID 108 (T): C 174.625 174.625 174.367 0.258 RESID 108 (T): CA 62.221 62.221 62.120 0.101 RESID 108 (T): CB 69.975 69.975 69.691 0.284 RESID 108 (T): H 8.604 8.604 8.481 0.123 RESID 109 (D): N 122.574 122.574 122.854 -0.280 RESID 109 (D): HA 4.738 4.738 4.740 -0.002 RESID 109 (D): C 175.796 175.796 177.120 -1.324 RESID 109 (D): CA 53.849 53.849 54.102 -0.254 RESID 109 (D): CB 43.688 43.688 42.919 0.769 RESID 109 (D): H 8.036 8.036 7.853 0.183 RESID 110 (D): N 122.852 122.852 122.248 0.604 RESID 110 (D): HA 4.095 4.095 4.385 -0.290 RESID 110 (D): C 177.527 177.527 177.814 -0.287 RESID 110 (D): CA 57.388 57.388 57.933 -0.545 RESID 110 (D): CB 40.301 40.301 40.971 -0.670 RESID 110 (D): H 8.696 8.696 8.814 -0.118 RESID 111 (E): N 119.144 119.144 119.077 0.067 RESID 111 (E): HA 3.988 3.988 4.036 -0.048 RESID 111 (E): C 179.942 179.942 178.687 1.255 RESID 111 (E): CA 59.357 59.357 59.867 -0.510 RESID 111 (E): CB 28.496 28.496 29.061 -0.565 RESID 111 (E): H 8.213 8.213 8.706 -0.493 RESID 112 (E): N 121.400 121.400 118.802 2.598 RESID 112 (E): HA 3.997 3.997 4.079 -0.082 RESID 112 (E): C 178.430 178.430 178.541 -0.111 RESID 112 (E): CA 58.749 58.749 58.668 0.081 RESID 112 (E): CB 29.194 29.194 28.744 0.450 RESID 112 (E): H 8.234 8.234 8.576 -0.342 RESID 113 (A): N 120.316 120.316 122.329 -2.013 RESID 113 (A): HA 3.800 3.800 4.047 -0.247 RESID 113 (A): C 178.430 178.430 179.881 -1.451 RESID 113 (A): CA 55.382 55.382 55.062 0.320 RESID 113 (A): CB 18.602 18.602 18.138 0.464 RESID 113 (A): H 8.118 8.118 7.741 0.377 RESID 114 (L): N 116.901 116.901 117.416 -0.515 RESID 114 (L): HA 3.713 3.713 3.845 -0.132 RESID 114 (L): C 178.431 178.431 179.268 -0.837 RESID 114 (L): CA 57.675 57.675 57.571 0.104 RESID 114 (L): CB 40.936 40.936 41.405 -0.469 RESID 114 (L): H 7.743 7.743 7.631 0.112 RESID 115 (K): N 119.066 119.066 118.215 0.851 RESID 115 (K): HA 3.800 3.800 4.011 -0.211 RESID 115 (K): C 179.404 179.404 179.189 0.215 RESID 115 (K): CA 59.883 59.883 59.289 0.594 RESID 115 (K): CB 32.178 32.178 32.194 -0.016 RESID 115 (K): H 7.617 7.617 7.452 0.165 RESID 116 (I): N 120.613 120.613 119.418 1.195 RESID 116 (I): HA 3.460 3.460 3.733 -0.273 RESID 116 (I): C 177.016 177.016 177.692 -0.676 RESID 116 (I): CA 64.122 64.122 62.667 1.455 RESID 116 (I): CB 36.323 36.323 36.736 -0.412 RESID 116 (I): H 8.004 8.004 7.764 0.240 RESID 117 (V): N 120.234 120.234 120.266 -0.032 RESID 117 (V): HA 3.260 3.260 3.903 -0.643 RESID 117 (V): C 177.746 177.746 177.462 0.284 RESID 117 (V): CA 67.505 67.505 67.607 -0.102 RESID 117 (V): CB 30.753 30.753 31.080 -0.327 RESID 117 (V): H 8.121 8.121 8.050 0.071 RESID 118 (R): N 118.415 118.415 118.769 -0.354 RESID 118 (R): HA 3.893 3.893 3.951 -0.058 RESID 118 (R): C 178.966 178.966 178.007 0.959 RESID 118 (R): CA 60.169 60.169 59.505 0.664 RESID 118 (R): CB 29.702 29.702 29.567 0.135 RESID 118 (R): H 8.026 8.026 7.636 0.390 RESID 119 (E): N 122.419 122.419 119.901 2.518 RESID 119 (E): HA 4.027 4.027 4.014 0.013 RESID 119 (E): C 179.429 179.429 178.638 0.791 RESID 119 (E): CA 59.530 59.530 58.635 0.895 RESID 119 (E): CB 28.961 28.961 28.510 0.451 RESID 119 (E): H 7.918 7.918 7.363 0.555 RESID 120 (F): N 119.597 119.597 119.879 -0.282 RESID 120 (F): HA 4.022 4.022 4.121 -0.099 RESID 120 (F): C 177.698 177.698 178.199 -0.501 RESID 120 (F): CA 56.868 56.868 61.489 -4.621 RESID 120 (F): CB 36.753 36.753 38.263 -1.510 RESID 120 (F): H 8.826 8.826 7.500 1.326 RESID 121 (M): N 116.596 116.596 116.575 0.021 RESID 121 (M): HA 3.931 3.931 3.897 0.034 RESID 121 (M): C 179.577 179.577 178.501 1.076 RESID 121 (M): CA 59.785 59.785 58.727 1.058 RESID 121 (M): CB 33.643 33.643 31.619 2.024 RESID 121 (M): H 8.317 8.317 8.354 -0.037 RESID 122 (Q): N 120.565 120.565 120.369 0.196 RESID 122 (Q): HA 4.135 4.135 3.988 0.147 RESID 122 (Q): C 178.893 178.893 177.808 1.085 RESID 122 (Q): CA 58.745 58.745 59.487 -0.742 RESID 122 (Q): CB 28.020 28.020 28.614 -0.594 RESID 122 (Q): H 8.054 8.054 8.022 0.032 RESID 123 (K): N 121.605 121.605 120.166 1.439 RESID 123 (K): HA 4.025 4.025 4.006 0.019 RESID 123 (K): C 179.307 179.307 179.233 0.074 RESID 123 (K): CA 59.243 59.243 59.353 -0.110 RESID 123 (K): CB 32.306 32.306 32.162 0.144 RESID 123 (K): H 8.400 8.400 7.914 0.486 RESID 124 (A): N 121.873 121.873 120.425 1.448 RESID 124 (A): HA 4.144 4.144 4.352 -0.208 RESID 124 (A): C 179.112 179.112 179.481 -0.369 RESID 124 (A): CA 54.652 54.652 54.825 -0.173 RESID 124 (A): CB 18.934 18.934 18.761 0.173 RESID 124 (A): H 8.601 8.601 8.416 0.185 RESID 125 (G): N 104.755 104.755 106.133 -1.378 RESID 125 (G): C 175.553 175.553 176.348 -0.795 RESID 125 (G): CA 46.291 46.291 47.120 -0.829 RESID 125 (G): H 7.949 7.949 8.142 -0.193 RESID 126 (S): N 116.080 116.080 116.836 -0.756 RESID 126 (S): HA 4.447 4.447 4.340 0.107 RESID 126 (S): C 175.504 175.504 175.850 -0.346 RESID 126 (S): CA 59.965 59.965 61.864 -1.899 RESID 126 (S): CB 63.460 63.460 63.466 -0.006 RESID 126 (S): H 7.861 7.861 7.567 0.294 RESID 127 (L): N 122.372 122.372 120.194 2.178 RESID 127 (L): HA 4.282 4.282 4.312 -0.030 RESID 127 (L): C 177.990 177.990 178.798 -0.808 RESID 127 (L): CA 56.217 56.217 56.466 -0.249 RESID 127 (L): CB 42.073 42.073 41.704 0.369 RESID 127 (L): H 7.882 7.882 7.535 0.347 RESID 128 (E): N 119.775 119.775 121.627 -1.852 RESID 128 (E): HA 3.908 3.908 4.020 -0.112 RESID 128 (E): CA 57.611 57.611 58.950 -1.339 RESID 128 (E): CB 29.830 29.830 29.606 0.224 RESID 128 (E): H 8.084 8.084 7.704 0.380 RESID 131 (H): N 125.272 125.272 123.461 1.811 RESID 131 (H): H 8.059 8.059 8.077 -0.018 N HA C CA CB H RESID 4 (L): -0.648 0.276 -1.668 0.215 2.543 0.732 RESID 5 (I): -2.015 0.432 -1.692 1.312 3.334 0.177 RESID 6 (L): -0.844 0.281 -0.328 -0.309 0.614 1.292 RESID 7 (I): -4.177 0.356 -0.054 -2.074 -1.400 0.140 RESID 8 (N): -0.450 -0.003 2.435 -0.496 1.129 -0.150 RESID 9 (T): -2.179 -0.420 -4.472 1.132 -3.704 0.089 RESID 10 (N): -2.612 0.106 -0.253 -1.621 0.315 -0.304 RESID 11 (N): -0.110 -0.141 -0.600 -0.960 -0.659 0.721 RESID 12 (D): 1.257 -0.006 0.149 -0.424 0.593 -0.409 RESID 13 (E): -1.079 -0.103 0.342 -0.138 -0.278 -0.575 RESID 14 (L): 1.950 -0.162 -1.205 0.089 -0.785 0.107 RESID 15 (I): -0.742 -0.312 -0.522 0.746 -0.107 0.409 RESID 16 (K): -1.324 -0.148 0.440 0.818 0.170 -0.266 RESID 17 (K): -0.972 -0.109 0.547 0.406 0.572 -0.234 RESID 18 (I): 0.451 -0.229 -0.776 0.335 -0.088 0.814 RESID 19 (K): -0.166 -0.175 -1.269 0.908 0.218 0.588 RESID 20 (K): -2.150 -0.128 -0.938 0.392 -0.124 -0.209 RESID 21 (E): -0.357 -0.108 -0.286 -0.011 0.024 -0.531 RESID 22 (V): -5.907 0.021 ----- -1.838 -1.552 0.184 RESID 24 (N): ----- 0.170 ----- 3.408 -0.339 ----- RESID 25 (Q): ----- 0.067 -0.529 ----- 0.259 ----- RESID 26 (G): -0.818 ----- 0.012 0.439 ----- 0.465 RESID 27 (Y): -0.113 -0.438 -1.009 1.569 -0.170 0.146 RESID 28 (Q): -5.085 0.162 -0.781 -1.404 2.248 0.002 RESID 29 (V): -2.173 0.633 -0.442 -1.299 0.588 0.337 RESID 30 (R): -2.039 0.054 -0.993 -0.023 0.559 0.270 RESID 31 (D): -0.738 -0.129 -0.135 0.917 0.023 -0.158 RESID 32 (V): -0.803 -0.051 -0.627 0.357 0.177 -0.170 RESID 33 (N): -2.869 -0.077 -0.695 -0.436 0.472 0.668 RESID 34 (D): -2.908 -0.160 -0.479 1.039 -1.172 -0.173 RESID 35 (S): -4.401 -0.030 -0.159 -0.562 -0.299 0.121 RESID 36 (D): 3.694 0.142 0.983 0.078 -0.712 0.148 RESID 37 (E): 2.681 0.020 -0.264 0.389 0.151 1.362 RESID 38 (L): -2.369 -0.025 -0.736 0.761 -0.932 0.468 RESID 39 (K): 0.064 -0.083 0.432 0.143 -0.093 0.032 RESID 40 (K): 0.473 0.014 0.353 0.818 0.624 0.246 RESID 41 (E): 0.332 0.174 0.358 -0.673 -1.016 0.658 RESID 42 (M): -0.181 0.124 0.588 -0.218 -0.553 0.815 RESID 43 (K): 1.489 0.017 -0.647 0.280 0.285 -0.213 RESID 44 (K): -1.152 -0.072 0.739 0.565 0.127 0.055 RESID 45 (L): -0.853 -0.004 -0.662 -0.048 0.074 0.393 RESID 46 (A): -2.384 0.021 -0.252 -0.586 0.238 -0.390 RESID 47 (E): -0.716 -0.009 0.781 0.123 0.523 -0.155 RESID 48 (E): 5.464 0.342 -1.926 -0.838 2.694 0.066 RESID 49 (K): 2.997 0.258 0.823 -0.827 0.390 1.114 RESID 50 (N): -2.988 0.163 2.553 -0.144 1.065 0.402 RESID 51 (F): 1.687 0.197 ----- 1.605 0.437 -0.224 RESID 52 (E): ----- -0.033 -1.459 1.867 -0.728 ----- RESID 53 (K): -2.600 0.094 -1.043 -0.089 0.002 -0.392 RESID 54 (I): 1.333 0.511 -1.847 0.863 3.411 0.633 RESID 55 (L): 0.597 0.651 -0.626 -0.154 0.674 0.756 RESID 56 (I): -1.654 0.027 -1.481 0.655 2.233 0.646 RESID 57 (I): -1.572 0.361 -0.324 -1.779 -0.409 0.230 RESID 58 (S): -1.572 -0.403 -0.284 0.458 1.375 0.014 RESID 59 (N): -3.444 -0.457 -0.398 -0.779 -0.196 0.511 RESID 60 (D): 0.633 0.080 -0.672 0.550 -0.502 0.279 RESID 61 (K): 1.874 -0.377 -0.821 -0.345 -0.648 0.340 RESID 62 (Q): -0.697 -0.103 0.973 -0.388 -0.296 -0.083 RESID 63 (L): 0.361 0.156 -0.374 -1.224 -0.682 -0.520 RESID 64 (L): -2.260 -0.006 -5.858 -0.655 -0.539 0.074 RESID 65 (K): -0.937 -0.137 -0.715 0.124 0.032 0.163 RESID 66 (E): 0.677 -0.025 -0.285 0.167 -0.007 -0.319 RESID 67 (M): -1.842 -0.135 -0.761 1.467 1.051 0.450 RESID 68 (L): 0.271 -0.038 -0.418 0.178 -0.312 0.239 RESID 69 (E): -1.079 -0.035 -0.425 0.012 -0.470 -0.259 RESID 70 (L): -0.496 0.099 0.502 0.056 0.017 -0.172 RESID 71 (I): -3.207 0.052 0.269 -1.112 0.270 0.303 RESID 72 (S): 0.905 0.107 0.774 0.220 0.153 -0.089 RESID 73 (K): 0.746 0.156 0.031 -0.292 -0.245 0.253 RESID 74 (L): -0.137 0.028 -0.683 -0.584 -1.184 0.087 RESID 75 (G): 0.570 ----- 1.312 1.484 ----- 0.069 RESID 76 (Y): -1.324 0.126 -0.282 -0.521 -3.155 -0.189 RESID 77 (K): -0.928 0.242 -0.684 -0.356 0.641 -0.413 RESID 78 (V): -0.511 0.519 -0.774 -0.423 1.962 -0.248 RESID 79 (F): -0.310 -0.197 -0.639 0.841 0.439 0.409 RESID 80 (L): -2.073 0.310 -1.008 1.153 0.120 -0.075 RESID 81 (L): -1.383 -0.005 -0.943 -0.105 0.843 0.279 RESID 82 (L): -3.151 0.170 -0.459 -0.838 1.336 -0.322 RESID 83 (Q): -3.553 -0.085 0.132 0.221 -1.499 -0.481 RESID 84 (D): -2.093 -0.475 -0.746 0.371 -0.722 -0.240 RESID 85 (Q): -2.016 0.173 -0.202 -1.100 0.144 -0.076 RESID 86 (D): -0.815 0.005 -0.750 -1.354 0.288 0.424 RESID 87 (E): -0.375 0.033 0.059 -1.573 -0.085 0.309 RESID 88 (N): 1.381 0.073 -0.282 -0.676 0.678 -0.188 RESID 89 (E): 0.932 -0.176 -0.746 -0.341 0.234 -0.055 RESID 90 (L): -1.256 -0.006 -0.490 -0.204 0.761 0.031 RESID 91 (E): -1.019 0.122 -0.403 -0.479 -0.155 -0.252 RESID 92 (E): -0.942 0.028 -0.997 0.122 -0.580 0.543 RESID 93 (F): 0.056 0.184 -0.510 -0.270 -0.213 0.274 RESID 94 (K): -0.160 -0.277 -1.595 1.011 0.237 0.405 RESID 95 (R): -1.419 0.189 0.390 -0.541 -0.270 0.184 RESID 96 (K): -0.101 0.014 -0.490 -0.162 0.061 0.206 RESID 97 (I): -0.624 -0.113 -0.365 -1.347 -0.679 0.409 RESID 98 (E): 1.782 0.323 2.152 0.193 0.257 0.565 RESID 99 (S): 1.768 0.054 -1.202 0.162 -0.425 0.560 RESID 100 (Q): 0.456 0.159 0.395 0.229 0.194 0.351 RESID 101 (G): -1.650 ----- 0.016 0.166 ----- 0.415 RESID 102 (Y): 0.273 -0.323 -0.561 1.207 -1.294 -0.753 RESID 103 (E): -0.955 -0.079 -0.942 0.705 0.744 -0.551 RESID 104 (V): -2.512 0.514 -1.596 -2.433 1.750 0.579 RESID 105 (R): -4.009 0.137 -1.427 -1.013 0.748 -0.420 RESID 106 (K): -2.141 0.234 -0.919 -1.906 1.050 0.219 RESID 107 (V): -3.080 0.086 -1.027 0.073 -0.672 0.083 RESID 108 (T): -1.417 0.173 0.258 0.101 0.284 0.123 RESID 109 (D): -0.280 -0.002 -1.324 -0.254 0.769 0.183 RESID 110 (D): 0.604 -0.290 -0.287 -0.545 -0.670 -0.118 RESID 111 (E): 0.067 -0.048 1.255 -0.510 -0.565 -0.493 RESID 112 (E): 2.598 -0.082 -0.111 0.081 0.450 -0.342 RESID 113 (A): -2.013 -0.247 -1.451 0.320 0.464 0.377 RESID 114 (L): -0.515 -0.132 -0.837 0.104 -0.469 0.112 RESID 115 (K): 0.851 -0.211 0.215 0.594 -0.016 0.165 RESID 116 (I): 1.195 -0.273 -0.676 1.455 -0.412 0.240 RESID 117 (V): -0.032 -0.643 0.284 -0.102 -0.327 0.071 RESID 118 (R): -0.354 -0.058 0.959 0.664 0.135 0.390 RESID 119 (E): 2.518 0.013 0.791 0.895 0.451 0.555 RESID 120 (F): -0.282 -0.099 -0.501 -4.621 -1.510 1.326 RESID 121 (M): 0.021 0.034 1.076 1.058 2.024 -0.037 RESID 122 (Q): 0.196 0.147 1.085 -0.742 -0.594 0.032 RESID 123 (K): 1.439 0.019 0.074 -0.110 0.144 0.486 RESID 124 (A): 1.448 -0.208 -0.369 -0.173 0.173 0.185 RESID 125 (G): -1.378 ----- -0.795 -0.829 ----- -0.193 RESID 126 (S): -0.756 0.107 -0.346 -1.899 -0.006 0.294 RESID 127 (L): 2.178 -0.030 -0.808 -0.249 0.369 0.347 RESID 128 (E): -1.852 -0.112 ----- -1.339 0.224 0.380 RESID 131 (H): 1.811 ----- ----- ----- ----- -0.018 DATA CS_STAT_INFO N RMS: 1.894 ppm Count: 122 Average Difference: 0.615 +/- 1.799 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 129 Average Difference: -0.033 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 1.100 ppm Count: 121 Average Difference: 0.390 +/- 1.033 ppm DATA CS_STAT_INFO CA RMS: 0.990 ppm Count: 124 Average Difference: 0.091 +/- 0.990 ppm DATA CS_STAT_INFO CB RMS: 1.014 ppm Count: 121 Average Difference: -0.119 +/- 1.011 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 123 Average Difference: -0.152 +/- 0.401 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (I): HA 4.826 4.826 4.852 -0.026 RESID 3 (I): C 173.405 173.405 175.142 -1.737 RESID 3 (I): CA 59.556 59.556 60.284 -0.728 RESID 3 (I): CB 40.508 40.508 38.916 1.592 RESID 3 (I): H 8.444 8.444 8.558 -0.114 RESID 4 (L): N 127.785 127.785 127.801 -0.016 RESID 4 (L): HA 5.459 5.459 5.146 0.313 RESID 4 (L): C 174.832 174.832 176.190 -1.358 RESID 4 (L): CA 53.341 53.341 53.315 0.026 RESID 4 (L): CB 45.313 45.313 44.573 0.740 RESID 4 (L): H 9.081 9.081 8.489 0.592 RESID 5 (I): N 123.010 123.010 122.425 0.585 RESID 5 (I): HA 4.833 4.833 4.777 0.056 RESID 5 (I): C 173.357 173.357 174.843 -1.486 RESID 5 (I): CA 60.544 60.544 59.071 1.473 RESID 5 (I): CB 39.532 39.532 37.340 2.192 RESID 5 (I): H 8.765 8.765 8.218 0.547 RESID 6 (L): N 129.320 129.320 130.060 -0.740 RESID 6 (L): HA 5.346 5.346 5.052 0.294 RESID 6 (L): C 174.795 174.795 175.015 -0.220 RESID 6 (L): CA 53.000 53.000 53.583 -0.583 RESID 6 (L): CB 44.528 44.528 43.483 1.045 RESID 6 (L): H 9.235 9.235 8.561 0.674 RESID 7 (I): N 120.746 120.746 125.632 -4.886 RESID 7 (I): HA 5.181 5.181 4.904 0.277 RESID 7 (I): C 173.819 173.819 173.810 0.009 RESID 7 (I): CA 58.215 58.215 60.342 -2.127 RESID 7 (I): CB 40.154 40.154 41.756 -1.602 RESID 7 (I): H 8.931 8.931 9.152 -0.221 RESID 8 (N): N 125.539 125.539 125.894 -0.355 RESID 8 (N): HA 5.902 5.902 5.633 0.269 RESID 8 (N): C 176.478 176.478 173.582 2.896 RESID 8 (N): CA 51.104 51.104 51.964 -0.860 RESID 8 (N): CB 42.582 42.582 41.725 0.857 RESID 8 (N): H 8.634 8.634 8.923 -0.289 RESID 9 (T): N 118.493 118.493 120.556 -2.063 RESID 9 (T): HA 4.739 4.739 5.150 -0.411 RESID 9 (T): C 170.114 170.114 174.481 -4.367 RESID 9 (T): CA 60.689 60.689 59.337 1.352 RESID 9 (T): CB 67.766 67.766 71.177 -3.411 RESID 9 (T): H 8.044 8.044 8.098 -0.054 RESID 10 (N): N 123.266 123.266 125.021 -1.755 RESID 10 (N): HA 4.967 4.967 4.584 0.383 RESID 10 (N): C 174.601 174.601 175.049 -0.448 RESID 10 (N): CA 51.844 51.844 54.795 -2.951 RESID 10 (N): CB 39.316 39.316 39.242 0.074 RESID 10 (N): H 8.440 8.440 8.648 -0.208 RESID 11 (N): N 120.920 120.920 118.065 2.855 RESID 11 (N): HA 4.693 4.693 4.895 -0.202 RESID 11 (N): C 174.333 174.333 174.677 -0.344 RESID 11 (N): CA 52.436 52.436 52.142 0.294 RESID 11 (N): CB 38.349 38.349 40.062 -1.714 RESID 11 (N): H 8.366 8.366 7.702 0.664 RESID 12 (D): N 126.315 126.315 124.120 2.195 RESID 12 (D): HA 4.273 4.273 4.360 -0.087 RESID 12 (D): C 178.089 178.089 177.757 0.332 RESID 12 (D): CA 57.608 57.608 57.784 -0.176 RESID 12 (D): CB 41.161 41.161 40.697 0.464 RESID 12 (D): H 8.586 8.586 9.005 -0.419 RESID 13 (E): N 119.325 119.325 120.646 -1.321 RESID 13 (E): HA 4.026 4.026 4.063 -0.037 RESID 13 (E): C 178.893 178.893 178.622 0.271 RESID 13 (E): CA 59.006 59.006 59.241 -0.235 RESID 13 (E): CB 28.709 28.709 29.402 -0.693 RESID 13 (E): H 8.289 8.289 8.651 -0.362 RESID 14 (L): N 121.683 121.683 119.087 2.596 RESID 14 (L): HA 3.985 3.985 4.093 -0.108 RESID 14 (L): C 178.309 178.309 179.119 -0.810 RESID 14 (L): CA 57.261 57.261 57.179 0.082 RESID 14 (L): CB 40.105 40.105 40.958 -0.853 RESID 14 (L): H 7.577 7.577 7.480 0.097 RESID 15 (I): N 119.483 119.483 119.395 0.088 RESID 15 (I): HA 3.219 3.219 3.513 -0.294 RESID 15 (I): C 177.138 177.138 177.802 -0.664 RESID 15 (I): CA 66.590 66.590 65.705 0.885 RESID 15 (I): CB 37.424 37.424 37.524 -0.100 RESID 15 (I): H 8.238 8.238 7.641 0.597 RESID 16 (K): N 117.596 117.596 118.164 -0.568 RESID 16 (K): HA 3.843 3.843 4.022 -0.179 RESID 16 (K): C 179.577 179.577 178.874 0.703 RESID 16 (K): CA 60.169 60.169 59.343 0.826 RESID 16 (K): CB 32.164 32.164 32.061 0.103 RESID 16 (K): H 7.604 7.604 7.670 -0.066 RESID 17 (K): N 118.832 118.832 119.745 -0.913 RESID 17 (K): HA 3.992 3.992 4.140 -0.148 RESID 17 (K): C 179.380 179.380 178.925 0.455 RESID 17 (K): CA 59.840 59.840 59.241 0.599 RESID 17 (K): CB 33.065 33.065 32.554 0.511 RESID 17 (K): H 7.583 7.583 7.654 -0.071 RESID 18 (I): N 120.961 120.961 120.710 0.251 RESID 18 (I): HA 3.372 3.372 3.601 -0.229 RESID 18 (I): C 176.967 176.967 177.592 -0.625 RESID 18 (I): CA 65.474 65.474 65.161 0.313 RESID 18 (I): CB 37.556 37.556 37.657 -0.101 RESID 18 (I): H 8.785 8.785 8.096 0.689 RESID 19 (K): N 118.324 118.324 119.901 -1.577 RESID 19 (K): HA 3.680 3.680 3.897 -0.217 RESID 19 (K): C 177.746 177.746 179.059 -1.313 RESID 19 (K): CA 60.853 60.853 59.970 0.883 RESID 19 (K): CB 32.326 32.326 32.053 0.273 RESID 19 (K): H 8.532 8.532 7.755 0.777 RESID 20 (K): N 116.284 116.284 118.139 -1.855 RESID 20 (K): HA 4.087 4.087 4.062 0.025 RESID 20 (K): C 178.406 178.406 179.225 -0.819 RESID 20 (K): CA 58.539 58.539 58.648 -0.109 RESID 20 (K): CB 31.981 31.981 31.713 0.268 RESID 20 (K): H 7.303 7.303 7.485 -0.182 RESID 21 (E): N 118.488 118.488 118.137 0.351 RESID 21 (E): HA 3.963 3.963 3.994 -0.031 RESID 21 (E): C 179.088 179.088 178.665 0.423 RESID 21 (E): CA 58.894 58.894 59.179 -0.285 RESID 21 (E): CB 29.434 29.434 29.440 -0.006 RESID 21 (E): H 7.665 7.665 7.834 -0.169 RESID 22 (V): N 109.032 109.032 111.891 -2.859 RESID 22 (V): HA 4.132 4.132 4.112 0.020 RESID 22 (V): CA 62.799 62.799 63.782 -0.983 RESID 22 (V): CB 29.829 29.829 32.262 -2.433 RESID 22 (V): H 8.037 8.037 7.648 0.389 RESID 24 (N): HA 4.717 4.717 4.624 0.093 RESID 24 (N): CA 58.808 58.808 55.313 3.495 RESID 24 (N): CB 38.171 38.171 38.297 -0.126 RESID 25 (Q): HA 4.646 4.646 4.552 0.094 RESID 25 (Q): C 175.692 175.692 176.339 -0.647 RESID 25 (Q): CB 29.018 29.018 28.719 0.299 RESID 26 (G): N 106.368 106.368 108.690 -2.322 RESID 26 (G): C 174.382 174.382 174.215 0.167 RESID 26 (G): CA 45.957 45.957 45.879 0.078 RESID 26 (G): H 8.020 8.020 7.667 0.353 RESID 27 (Y): N 119.082 119.082 118.914 0.168 RESID 27 (Y): HA 4.433 4.433 4.537 -0.104 RESID 27 (Y): C 174.528 174.528 175.595 -1.067 RESID 27 (Y): CA 58.054 58.054 57.302 0.752 RESID 27 (Y): CB 39.005 39.005 39.715 -0.710 RESID 27 (Y): H 7.845 7.845 8.312 -0.467 RESID 28 (Q): N 120.362 120.362 124.182 -3.820 RESID 28 (Q): HA 4.499 4.499 4.454 0.045 RESID 28 (Q): C 174.625 174.625 175.222 -0.597 RESID 28 (Q): CA 54.380 54.380 55.221 -0.841 RESID 28 (Q): CB 30.455 30.455 28.212 2.243 RESID 28 (Q): H 8.338 8.338 8.626 -0.288 RESID 29 (V): N 123.482 123.482 125.316 -1.834 RESID 29 (V): HA 5.043 5.043 4.048 0.995 RESID 29 (V): C 175.820 175.820 176.498 -0.678 RESID 29 (V): CA 61.488 61.488 62.648 -1.160 RESID 29 (V): CB 32.473 32.473 31.845 0.628 RESID 29 (V): H 8.776 8.776 8.554 0.222 RESID 30 (R): N 127.787 127.787 127.301 0.486 RESID 30 (R): HA 4.740 4.740 4.793 -0.053 RESID 30 (R): C 173.332 173.332 174.209 -0.877 RESID 30 (R): CA 53.788 53.788 54.253 -0.465 RESID 30 (R): CB 32.391 32.391 33.555 -1.164 RESID 30 (R): H 9.135 9.135 8.999 0.136 RESID 31 (D): N 121.895 121.895 120.501 1.394 RESID 31 (D): HA 5.210 5.210 5.518 -0.308 RESID 31 (D): C 175.282 175.282 174.660 0.622 RESID 31 (D): CA 53.370 53.370 52.853 0.517 RESID 31 (D): CB 42.722 42.722 43.304 -0.582 RESID 31 (D): H 8.377 8.377 8.416 -0.039 RESID 32 (V): N 120.426 120.426 122.232 -1.806 RESID 32 (V): HA 4.248 4.248 4.409 -0.161 RESID 32 (V): C 174.114 174.114 175.406 -1.292 RESID 32 (V): CA 61.557 61.557 61.051 0.506 RESID 32 (V): CB 33.884 33.884 31.588 2.296 RESID 32 (V): H 8.441 8.441 8.699 -0.258 RESID 33 (N): N 122.700 122.700 124.577 -1.877 RESID 33 (N): HA 4.977 4.977 4.743 0.234 RESID 33 (N): C 174.235 174.235 174.895 -0.660 RESID 33 (N): CA 53.396 53.396 53.229 0.167 RESID 33 (N): CB 40.869 40.869 40.054 0.815 RESID 33 (N): H 9.550 9.550 8.966 0.584 RESID 34 (D): N 114.885 114.885 118.728 -3.843 RESID 34 (D): HA 4.703 4.703 4.837 -0.134 RESID 34 (D): C 175.626 175.626 176.567 -0.941 RESID 34 (D): CA 53.483 53.483 53.065 0.418 RESID 34 (D): CB 42.396 42.396 43.822 -1.426 RESID 34 (D): H 7.616 7.616 7.890 -0.274 RESID 35 (S): N 114.381 114.381 120.012 -5.631 RESID 35 (S): HA 4.046 4.046 4.102 -0.056 RESID 35 (S): C 175.991 175.991 176.007 -0.016 RESID 35 (S): CA 61.446 61.446 61.747 -0.301 RESID 35 (S): CB 62.764 62.764 63.359 -0.595 RESID 35 (S): H 8.869 8.869 8.862 0.007 RESID 36 (D): N 124.695 124.695 121.335 3.360 RESID 36 (D): HA 4.519 4.519 4.375 0.144 RESID 36 (D): C 179.136 179.136 178.024 1.112 RESID 36 (D): CA 57.668 57.668 57.343 0.325 RESID 36 (D): CB 40.284 40.284 41.007 -0.723 RESID 36 (D): H 8.388 8.388 8.281 0.107 RESID 37 (E): N 122.449 122.449 119.651 2.798 RESID 37 (E): HA 4.059 4.059 4.055 0.004 RESID 37 (E): C 178.698 178.698 178.967 -0.269 RESID 37 (E): CA 59.209 59.209 58.720 0.489 RESID 37 (E): CB 29.721 29.721 29.642 0.079 RESID 37 (E): H 9.009 9.009 7.641 1.368 RESID 38 (L): N 119.580 119.580 122.046 -2.466 RESID 38 (L): HA 3.911 3.911 3.976 -0.065 RESID 38 (L): C 177.649 177.649 178.429 -0.780 RESID 38 (L): CA 59.133 59.133 58.368 0.765 RESID 38 (L): CB 41.069 41.069 42.099 -1.030 RESID 38 (L): H 8.203 8.203 7.742 0.461 RESID 39 (K): N 118.404 118.404 117.484 0.920 RESID 39 (K): HA 3.841 3.841 4.024 -0.183 RESID 39 (K): C 179.577 179.577 179.436 0.141 RESID 39 (K): CA 59.866 59.866 59.399 0.467 RESID 39 (K): CB 32.048 32.048 32.228 -0.180 RESID 39 (K): H 7.829 7.829 7.924 -0.095 RESID 40 (K): N 119.271 119.271 119.416 -0.145 RESID 40 (K): HA 4.022 4.022 4.101 -0.079 RESID 40 (K): C 179.577 179.577 179.008 0.569 RESID 40 (K): CA 59.590 59.590 58.894 0.696 RESID 40 (K): CB 32.400 32.400 32.331 0.069 RESID 40 (K): H 7.779 7.779 7.547 0.232 RESID 41 (E): N 119.647 119.647 119.037 0.610 RESID 41 (E): HA 4.263 4.263 4.109 0.154 RESID 41 (E): C 179.504 179.504 179.241 0.263 RESID 41 (E): CA 58.074 58.074 58.984 -0.910 RESID 41 (E): CB 28.246 28.246 29.041 -0.794 RESID 41 (E): H 8.721 8.721 8.132 0.589 RESID 42 (M): N 118.114 118.114 118.576 -0.462 RESID 42 (M): HA 4.383 4.383 4.338 0.045 RESID 42 (M): C 179.185 179.185 178.563 0.622 RESID 42 (M): CA 57.054 57.054 57.225 -0.171 RESID 42 (M): CB 31.254 31.254 31.999 -0.745 RESID 42 (M): H 8.779 8.779 7.633 1.146 RESID 43 (K): N 120.740 120.740 119.322 1.418 RESID 43 (K): HA 4.088 4.088 4.056 0.032 RESID 43 (K): C 178.187 178.187 179.136 -0.949 RESID 43 (K): CA 59.390 59.390 59.138 0.252 RESID 43 (K): CB 31.962 31.962 32.159 -0.197 RESID 43 (K): H 7.499 7.499 7.703 -0.204 RESID 44 (K): N 118.269 118.269 119.360 -1.091 RESID 44 (K): HA 4.061 4.061 4.340 -0.279 RESID 44 (K): C 179.601 179.601 179.006 0.595 RESID 44 (K): CA 59.500 59.500 57.953 1.548 RESID 44 (K): CB 32.070 32.070 31.948 0.122 RESID 44 (K): H 7.445 7.445 7.662 -0.217 RESID 45 (L): N 117.785 117.785 119.501 -1.716 RESID 45 (L): HA 4.148 4.148 3.981 0.167 RESID 45 (L): C 178.357 178.357 178.749 -0.392 RESID 45 (L): CA 57.187 57.187 57.893 -0.706 RESID 45 (L): CB 41.773 41.773 41.306 0.467 RESID 45 (L): H 8.161 8.161 7.918 0.243 RESID 46 (A): N 118.538 118.538 119.309 -0.771 RESID 46 (A): HA 4.252 4.252 4.280 -0.028 RESID 46 (A): C 178.893 178.893 178.111 0.782 RESID 46 (A): CA 53.672 53.672 54.338 -0.666 RESID 46 (A): CB 18.882 18.882 18.707 0.175 RESID 46 (A): H 7.637 7.637 7.662 -0.025 RESID 47 (E): N 115.492 115.492 117.038 -1.546 RESID 47 (E): HA 4.250 4.250 4.314 -0.064 RESID 47 (E): C 176.478 176.478 178.337 -1.859 RESID 47 (E): CA 56.931 56.931 57.716 -0.785 RESID 47 (E): CB 30.417 30.417 29.859 0.558 RESID 47 (E): H 7.713 7.713 7.685 0.028 RESID 48 (E): N 120.573 120.573 118.224 2.349 RESID 48 (E): HA 4.373 4.373 4.208 0.165 RESID 48 (E): C 173.624 173.624 177.255 -3.631 RESID 48 (E): CA 56.021 56.021 57.721 -1.700 RESID 48 (E): CB 29.910 29.910 30.312 -0.402 RESID 48 (E): H 7.748 7.748 8.091 -0.344 RESID 49 (K): N 124.420 124.420 116.610 7.810 RESID 49 (K): HA 4.318 4.318 3.796 0.522 RESID 49 (K): C 176.843 176.843 175.967 0.876 RESID 49 (K): CA 56.517 56.517 59.049 -2.532 RESID 49 (K): CB 32.462 32.462 30.778 1.684 RESID 49 (K): H 8.607 8.607 8.047 0.560 RESID 50 (N): N 117.993 117.993 117.167 0.826 RESID 50 (N): HA 4.624 4.624 4.326 0.298 RESID 50 (N): C 176.454 176.454 176.161 0.293 RESID 50 (N): CA 53.555 53.555 53.523 0.032 RESID 50 (N): CB 39.036 39.036 39.268 -0.232 RESID 50 (N): H 8.723 8.723 7.968 0.755 RESID 51 (F): N 120.700 120.700 116.398 4.302 RESID 51 (F): HA 4.758 4.758 4.504 0.254 RESID 51 (F): CA 57.935 57.935 58.253 -0.318 RESID 51 (F): CB 38.975 38.975 38.171 0.804 RESID 51 (F): H 8.341 8.341 8.765 -0.424 RESID 52 (E): HA 4.258 4.258 4.067 0.191 RESID 52 (E): C 173.600 173.600 176.597 -2.997 RESID 52 (E): CA 56.254 56.254 57.620 -1.366 RESID 52 (E): CB 33.459 33.459 29.179 4.280 RESID 53 (K): N 119.964 119.964 126.274 -6.310 RESID 53 (K): HA 4.689 4.689 4.735 -0.046 RESID 53 (K): C 174.430 174.430 175.658 -1.228 RESID 53 (K): CA 55.356 55.356 55.348 0.008 RESID 53 (K): CB 31.445 31.445 31.912 -0.467 RESID 53 (K): H 7.962 7.962 8.010 -0.048 RESID 54 (I): N 124.730 124.730 125.274 -0.544 RESID 54 (I): HA 4.846 4.846 4.615 0.231 RESID 54 (I): C 173.089 173.089 175.176 -2.087 RESID 54 (I): CA 59.264 59.264 58.761 0.503 RESID 54 (I): CB 41.953 41.953 37.433 4.520 RESID 54 (I): H 8.804 8.804 7.830 0.974 RESID 55 (L): N 130.086 130.086 130.383 -0.297 RESID 55 (L): HA 5.641 5.641 4.935 0.706 RESID 55 (L): C 174.430 174.430 175.064 -0.634 RESID 55 (L): CA 53.502 53.502 54.000 -0.498 RESID 55 (L): CB 45.202 45.202 44.366 0.836 RESID 55 (L): H 9.103 9.103 8.603 0.500 RESID 56 (I): N 125.983 125.983 126.574 -0.591 RESID 56 (I): HA 5.057 5.057 4.429 0.628 RESID 56 (I): C 174.089 174.089 174.610 -0.521 RESID 56 (I): CA 59.110 59.110 58.646 0.464 RESID 56 (I): CB 39.823 39.823 37.658 2.165 RESID 56 (I): H 9.182 9.182 8.723 0.459 RESID 57 (I): N 127.241 127.241 128.779 -1.538 RESID 57 (I): HA 4.912 4.912 4.741 0.171 RESID 57 (I): C 174.869 174.869 175.224 -0.355 RESID 57 (I): CA 59.255 59.255 60.856 -1.601 RESID 57 (I): CB 38.951 38.951 39.276 -0.325 RESID 57 (I): H 8.541 8.541 8.533 0.008 RESID 58 (S): N 119.270 119.270 121.717 -2.447 RESID 58 (S): HA 5.007 5.007 5.118 -0.111 RESID 58 (S): C 174.211 174.211 174.271 -0.060 RESID 58 (S): CA 56.727 56.727 56.569 0.159 RESID 58 (S): CB 66.615 66.615 64.974 1.641 RESID 58 (S): H 8.810 8.810 8.784 0.026 RESID 59 (N): N 122.382 122.382 126.271 -3.889 RESID 59 (N): HA 4.711 4.711 4.812 -0.101 RESID 59 (N): C 174.795 174.795 174.524 0.271 RESID 59 (N): CA 52.507 52.507 55.191 -2.684 RESID 59 (N): CB 38.962 38.962 39.294 -0.332 RESID 59 (N): H 8.794 8.794 8.956 -0.162 RESID 60 (D): N 119.744 119.744 118.826 0.918 RESID 60 (D): HA 4.863 4.863 4.815 0.048 RESID 60 (D): C 176.015 176.015 176.254 -0.239 RESID 60 (D): CA 53.097 53.097 52.824 0.273 RESID 60 (D): CB 42.949 42.949 43.292 -0.343 RESID 60 (D): H 7.857 7.857 7.417 0.440 RESID 61 (K): N 125.818 125.818 124.930 0.888 RESID 61 (K): HA 3.722 3.722 4.127 -0.405 RESID 61 (K): C 177.673 177.673 178.054 -0.381 RESID 61 (K): CA 59.632 59.632 59.163 0.469 RESID 61 (K): CB 31.518 31.518 32.592 -1.074 RESID 61 (K): H 8.904 8.904 8.696 0.208 RESID 62 (Q): N 118.918 118.918 120.302 -1.384 RESID 62 (Q): HA 4.105 4.105 4.051 0.054 RESID 62 (Q): C 178.747 178.747 177.707 1.040 RESID 62 (Q): CA 58.301 58.301 59.038 -0.737 RESID 62 (Q): CB 27.448 27.448 28.603 -1.155 RESID 62 (Q): H 8.434 8.434 7.870 0.564 RESID 63 (L): N 120.071 120.071 119.683 0.388 RESID 63 (L): HA 4.134 4.134 4.002 0.132 RESID 63 (L): C 178.552 178.552 179.042 -0.490 RESID 63 (L): CA 56.643 56.643 57.493 -0.850 RESID 63 (L): CB 40.894 40.894 41.773 -0.879 RESID 63 (L): H 7.671 7.671 8.034 -0.363 RESID 64 (L): N 117.705 117.705 119.699 -1.994 RESID 64 (L): HA 3.907 3.907 3.900 0.007 RESID 64 (L): C 172.526 172.526 178.463 -5.937 RESID 64 (L): CA 57.778 57.778 58.305 -0.527 RESID 64 (L): CB 41.350 41.350 41.844 -0.494 RESID 64 (L): H 7.626 7.626 7.560 0.066 RESID 65 (K): N 118.311 118.311 119.090 -0.779 RESID 65 (K): HA 3.794 3.794 3.983 -0.189 RESID 65 (K): C 178.479 178.479 179.028 -0.549 RESID 65 (K): CA 60.226 60.226 60.051 0.175 RESID 65 (K): CB 32.266 32.266 32.185 0.081 RESID 65 (K): H 8.038 8.038 7.817 0.221 RESID 66 (E): N 119.362 119.362 119.014 0.348 RESID 66 (E): HA 4.026 4.026 4.044 -0.018 RESID 66 (E): C 178.893 178.893 179.217 -0.324 RESID 66 (E): CA 59.119 59.119 58.837 0.282 RESID 66 (E): CB 29.262 29.262 29.176 0.086 RESID 66 (E): H 7.803 7.803 7.838 -0.035 RESID 67 (M): N 118.398 118.398 120.115 -1.717 RESID 67 (M): HA 3.948 3.948 4.160 -0.212 RESID 67 (M): C 177.527 177.527 178.312 -0.785 RESID 67 (M): CA 59.963 59.963 58.115 1.848 RESID 67 (M): CB 33.443 33.443 32.392 1.051 RESID 67 (M): H 8.394 8.394 8.111 0.283 RESID 68 (L): N 118.269 118.269 118.791 -0.522 RESID 68 (L): HA 3.779 3.779 3.817 -0.038 RESID 68 (L): C 178.869 178.869 179.270 -0.401 RESID 68 (L): CA 57.941 57.941 57.731 0.210 RESID 68 (L): CB 40.875 40.875 41.166 -0.291 RESID 68 (L): H 8.471 8.471 8.032 0.439 RESID 69 (E): N 118.681 118.681 119.183 -0.502 RESID 69 (E): HA 4.055 4.055 4.021 0.034 RESID 69 (E): C 179.063 179.063 179.206 -0.143 RESID 69 (E): CA 59.424 59.424 59.361 0.063 RESID 69 (E): CB 29.140 29.140 29.628 -0.488 RESID 69 (E): H 7.627 7.627 7.882 -0.255 RESID 70 (L): N 119.503 119.503 120.135 -0.632 RESID 70 (L): HA 4.161 4.161 4.047 0.114 RESID 70 (L): C 179.699 179.699 179.080 0.619 RESID 70 (L): CA 57.774 57.774 57.622 0.152 RESID 70 (L): CB 41.944 41.944 41.974 -0.030 RESID 70 (L): H 7.717 7.717 7.729 -0.012 RESID 71 (I): N 116.791 116.791 118.820 -2.029 RESID 71 (I): HA 3.737 3.737 3.685 0.052 RESID 71 (I): C 178.357 178.357 178.158 0.199 RESID 71 (I): CA 64.242 64.242 65.351 -1.109 RESID 71 (I): CB 37.901 37.901 37.691 0.210 RESID 71 (I): H 8.598 8.598 8.199 0.399 RESID 72 (S): N 116.517 116.517 115.106 1.411 RESID 72 (S): HA 4.365 4.365 4.235 0.130 RESID 72 (S): C 176.845 176.845 175.829 1.016 RESID 72 (S): CA 61.365 61.365 61.263 0.102 RESID 72 (S): CB 62.780 62.780 62.921 -0.141 RESID 72 (S): H 8.023 8.023 8.166 -0.143 RESID 73 (K): N 120.731 120.731 119.834 0.897 RESID 73 (K): HA 4.291 4.291 4.204 0.087 RESID 73 (K): C 177.771 177.771 177.448 0.323 RESID 73 (K): CA 57.476 57.476 57.383 0.093 RESID 73 (K): CB 32.146 32.146 32.651 -0.505 RESID 73 (K): H 7.723 7.723 7.488 0.235 RESID 74 (L): N 117.572 117.572 117.482 0.090 RESID 74 (L): HA 4.227 4.227 4.292 -0.065 RESID 74 (L): C 177.332 177.332 177.611 -0.279 RESID 74 (L): CA 55.199 55.199 55.385 -0.186 RESID 74 (L): CB 41.486 41.486 42.882 -1.396 RESID 74 (L): H 7.609 7.609 7.376 0.233 RESID 75 (G): N 105.991 105.991 106.701 -0.710 RESID 75 (G): C 174.771 174.771 173.586 1.185 RESID 75 (G): CA 45.842 45.842 44.606 1.236 RESID 75 (G): H 7.925 7.925 7.807 0.118 RESID 76 (Y): N 118.452 118.452 120.241 -1.789 RESID 76 (Y): HA 4.778 4.778 4.615 0.163 RESID 76 (Y): C 175.234 175.234 175.243 -0.009 RESID 76 (Y): CA 55.504 55.504 56.288 -0.784 RESID 76 (Y): CB 37.962 37.962 41.697 -3.735 RESID 76 (Y): H 7.366 7.366 7.898 -0.532 RESID 77 (K): N 122.866 122.866 124.472 -1.606 RESID 77 (K): HA 4.548 4.548 4.318 0.230 RESID 77 (K): C 174.138 174.138 175.358 -1.220 RESID 77 (K): CA 55.070 55.070 55.681 -0.611 RESID 77 (K): CB 32.217 32.217 31.544 0.673 RESID 77 (K): H 8.290 8.290 8.539 -0.249 RESID 78 (V): N 124.071 124.071 127.233 -3.162 RESID 78 (V): HA 5.166 5.166 4.899 0.267 RESID 78 (V): C 174.162 174.162 174.868 -0.706 RESID 78 (V): CA 60.229 60.229 61.672 -1.443 RESID 78 (V): CB 34.355 34.355 33.267 1.088 RESID 78 (V): H 7.830 7.830 7.858 -0.028 RESID 79 (F): N 126.174 126.174 126.841 -0.667 RESID 79 (F): HA 4.567 4.567 4.495 0.072 RESID 79 (F): C 173.357 173.357 174.213 -0.856 RESID 79 (F): CA 55.953 55.953 56.585 -0.632 RESID 79 (F): CB 40.184 40.184 39.583 0.601 RESID 79 (F): H 8.374 8.374 8.770 -0.396 RESID 80 (L): N 123.959 123.959 126.745 -2.786 RESID 80 (L): HA 5.546 5.546 5.466 0.080 RESID 80 (L): C 173.503 173.503 174.994 -1.491 RESID 80 (L): CA 53.998 53.998 53.168 0.830 RESID 80 (L): CB 45.667 45.667 44.699 0.968 RESID 80 (L): H 8.601 8.601 8.643 -0.042 RESID 81 (L): N 126.694 126.694 129.186 -2.492 RESID 81 (L): HA 5.269 5.269 5.147 0.122 RESID 81 (L): C 173.649 173.649 174.524 -0.875 RESID 81 (L): CA 53.064 53.064 53.540 -0.476 RESID 81 (L): CB 45.777 45.777 44.749 1.028 RESID 81 (L): H 9.063 9.063 9.130 -0.067 RESID 82 (L): N 124.888 124.888 127.939 -3.051 RESID 82 (L): HA 4.911 4.911 4.912 -0.001 RESID 82 (L): C 174.479 174.479 174.988 -0.509 RESID 82 (L): CA 53.135 53.135 53.891 -0.756 RESID 82 (L): CB 44.222 44.222 43.048 1.174 RESID 82 (L): H 8.864 8.864 9.201 -0.337 RESID 83 (Q): N 122.153 122.153 125.449 -3.296 RESID 83 (Q): HA 5.260 5.260 5.231 0.029 RESID 83 (Q): C 174.333 174.333 174.546 -0.213 RESID 83 (Q): CA 54.586 54.586 54.067 0.519 RESID 83 (Q): CB 29.870 29.870 31.584 -1.714 RESID 83 (Q): H 8.437 8.437 8.916 -0.479 RESID 84 (D): N 124.451 124.451 125.541 -1.090 RESID 84 (D): HA 4.502 4.502 4.906 -0.404 RESID 84 (D): C 174.308 174.308 175.512 -1.204 RESID 84 (D): CA 54.015 54.015 53.603 0.412 RESID 84 (D): CB 43.771 43.771 44.366 -0.595 RESID 84 (D): H 8.205 8.205 8.315 -0.110 RESID 85 (Q): N 120.202 120.202 119.990 0.212 RESID 85 (Q): HA 4.334 4.334 4.275 0.059 RESID 85 (Q): C 175.431 175.431 176.069 -0.638 RESID 85 (Q): CA 56.595 56.595 56.794 -0.199 RESID 85 (Q): CB 29.334 29.334 29.599 -0.265 RESID 85 (Q): H 8.617 8.617 8.571 0.046 RESID 86 (D): N 120.508 120.508 121.482 -0.974 RESID 86 (D): HA 4.685 4.685 4.879 -0.194 RESID 86 (D): C 175.747 175.747 175.485 0.262 RESID 86 (D): CA 53.512 53.512 53.772 -0.260 RESID 86 (D): CB 40.957 40.957 40.830 0.127 RESID 86 (D): H 8.691 8.691 8.192 0.499 RESID 87 (E): N 123.604 123.604 121.664 1.940 RESID 87 (E): HA 4.035 4.035 4.120 -0.085 RESID 87 (E): C 177.771 177.771 177.625 0.146 RESID 87 (E): CA 58.522 58.522 58.601 -0.079 RESID 87 (E): CB 29.575 29.575 29.931 -0.356 RESID 87 (E): H 8.642 8.642 8.779 -0.137 RESID 88 (N): N 118.838 118.838 117.728 1.110 RESID 88 (N): HA 4.561 4.561 4.469 0.092 RESID 88 (N): C 177.089 177.089 177.169 -0.080 RESID 88 (N): CA 55.642 55.642 56.713 -1.071 RESID 88 (N): CB 38.166 38.166 37.944 0.223 RESID 88 (N): H 8.527 8.527 8.418 0.109 RESID 89 (E): N 120.947 120.947 119.818 1.129 RESID 89 (E): HA 4.147 4.147 4.125 0.022 RESID 89 (E): C 178.357 178.357 178.823 -0.466 RESID 89 (E): CA 58.251 58.251 58.605 -0.354 RESID 89 (E): CB 29.244 29.244 29.025 0.219 RESID 89 (E): H 8.221 8.221 8.048 0.173 RESID 90 (L): N 119.582 119.582 120.724 -1.142 RESID 90 (L): HA 4.205 4.205 4.183 0.022 RESID 90 (L): C 177.917 177.917 178.659 -0.742 RESID 90 (L): CA 56.944 56.944 57.870 -0.925 RESID 90 (L): CB 42.456 42.456 42.198 0.258 RESID 90 (L): H 8.047 8.047 7.739 0.308 RESID 91 (E): N 119.029 119.029 119.181 -0.152 RESID 91 (E): HA 4.073 4.073 4.041 0.032 RESID 91 (E): C 178.284 178.284 178.725 -0.441 RESID 91 (E): CA 59.129 59.129 59.840 -0.711 RESID 91 (E): CB 28.970 28.970 29.437 -0.467 RESID 91 (E): H 7.940 7.940 8.061 -0.121 RESID 92 (E): N 118.667 118.667 118.644 0.023 RESID 92 (E): HA 4.032 4.032 4.103 -0.071 RESID 92 (E): C 178.103 178.103 179.052 -0.949 RESID 92 (E): CA 59.252 59.252 58.944 0.308 RESID 92 (E): CB 28.932 28.932 29.328 -0.396 RESID 92 (E): H 8.088 8.088 7.720 0.368 RESID 93 (F): N 120.118 120.118 119.867 0.251 RESID 93 (F): HA 4.340 4.340 4.423 -0.083 RESID 93 (F): C 176.894 176.894 176.686 0.208 RESID 93 (F): CA 60.445 60.445 59.235 1.210 RESID 93 (F): CB 38.987 38.987 39.760 -0.773 RESID 93 (F): H 8.103 8.103 7.681 0.422 RESID 94 (K): N 118.941 118.941 120.676 -1.735 RESID 94 (K): HA 3.617 3.617 3.734 -0.117 RESID 94 (K): C 177.600 177.600 178.557 -0.957 RESID 94 (K): CA 60.076 60.076 59.922 0.154 RESID 94 (K): CB 32.465 32.465 32.464 0.001 RESID 94 (K): H 8.606 8.606 8.279 0.327 RESID 95 (R): N 117.194 117.194 117.085 0.109 RESID 95 (R): HA 4.150 4.150 4.236 -0.086 RESID 95 (R): C 179.404 179.404 178.691 0.713 RESID 95 (R): CA 59.103 59.103 58.826 0.277 RESID 95 (R): CB 29.819 29.819 29.788 0.031 RESID 95 (R): H 8.159 8.159 7.970 0.189 RESID 96 (K): N 119.582 119.582 119.371 0.211 RESID 96 (K): HA 4.065 4.065 4.073 -0.008 RESID 96 (K): C 179.034 179.034 178.587 0.447 RESID 96 (K): CA 58.934 58.934 58.981 -0.047 RESID 96 (K): CB 32.069 32.069 32.019 0.050 RESID 96 (K): H 7.786 7.786 7.642 0.144 RESID 97 (I): N 118.550 118.550 119.009 -0.459 RESID 97 (I): HA 3.938 3.938 3.760 0.178 RESID 97 (I): C 178.284 178.284 178.603 -0.319 RESID 97 (I): CA 62.569 62.569 64.269 -1.700 RESID 97 (I): CB 37.206 37.206 37.795 -0.589 RESID 97 (I): H 7.831 7.831 7.584 0.247 RESID 98 (E): N 121.984 121.984 120.483 1.501 RESID 98 (E): HA 4.336 4.336 4.276 0.060 RESID 98 (E): C 180.040 180.040 178.904 1.136 RESID 98 (E): CA 58.950 58.950 58.911 0.039 RESID 98 (E): CB 29.435 29.435 29.419 0.015 RESID 98 (E): H 8.670 8.670 8.548 0.122 RESID 99 (S): N 115.499 115.499 114.983 0.516 RESID 99 (S): HA 4.343 4.343 4.337 0.006 RESID 99 (S): C 174.820 174.820 175.849 -1.029 RESID 99 (S): CA 60.410 60.410 60.360 0.050 RESID 99 (S): CB 62.680 62.680 63.217 -0.537 RESID 99 (S): H 8.099 8.099 7.691 0.408 RESID 100 (Q): N 119.301 119.301 119.479 -0.178 RESID 100 (Q): HA 4.310 4.310 4.373 -0.063 RESID 100 (Q): C 175.857 175.857 175.591 0.266 RESID 100 (Q): CA 55.926 55.926 55.365 0.561 RESID 100 (Q): CB 29.212 29.212 29.225 -0.013 RESID 100 (Q): H 7.623 7.623 7.345 0.278 RESID 101 (G): N 105.765 105.765 107.127 -1.362 RESID 101 (G): C 173.748 173.748 173.866 -0.118 RESID 101 (G): CA 45.203 45.203 44.893 0.310 RESID 101 (G): H 7.945 7.945 7.433 0.512 RESID 102 (Y): N 117.993 117.993 117.665 0.328 RESID 102 (Y): HA 4.672 4.672 4.501 0.171 RESID 102 (Y): C 174.747 174.747 175.255 -0.508 RESID 102 (Y): CA 56.254 56.254 56.676 -0.422 RESID 102 (Y): CB 39.048 39.048 41.193 -2.145 RESID 102 (Y): H 6.890 6.890 7.368 -0.478 RESID 103 (E): N 122.864 122.864 124.929 -2.065 RESID 103 (E): HA 4.507 4.507 4.400 0.107 RESID 103 (E): C 174.162 174.162 175.110 -0.948 RESID 103 (E): CA 56.384 56.384 55.548 0.836 RESID 103 (E): CB 30.371 30.371 28.899 1.472 RESID 103 (E): H 8.318 8.318 8.529 -0.211 RESID 104 (V): N 124.342 124.342 125.774 -1.432 RESID 104 (V): HA 5.228 5.228 5.191 0.037 RESID 104 (V): C 174.235 174.235 176.242 -2.007 RESID 104 (V): CA 59.280 59.280 60.899 -1.619 RESID 104 (V): CB 34.167 34.167 32.868 1.299 RESID 104 (V): H 8.651 8.651 7.909 0.742 RESID 105 (R): N 124.856 124.856 126.491 -1.635 RESID 105 (R): HA 4.915 4.915 4.802 0.113 RESID 105 (R): C 173.917 173.917 175.027 -1.110 RESID 105 (R): CA 52.465 52.465 53.401 -0.936 RESID 105 (R): CB 32.955 32.955 33.823 -0.868 RESID 105 (R): H 8.705 8.705 8.933 -0.228 RESID 106 (K): N 121.499 121.499 122.092 -0.593 RESID 106 (K): HA 5.578 5.578 5.614 -0.036 RESID 106 (K): C 174.820 174.820 175.804 -0.984 RESID 106 (K): CA 53.868 53.868 55.200 -1.332 RESID 106 (K): CB 35.299 35.299 34.868 0.431 RESID 106 (K): H 8.807 8.807 8.440 0.367 RESID 107 (V): N 118.792 118.792 121.329 -2.537 RESID 107 (V): HA 4.615 4.615 4.464 0.151 RESID 107 (V): C 173.332 173.332 174.333 -1.001 RESID 107 (V): CA 60.222 60.222 61.078 -0.856 RESID 107 (V): CB 35.234 35.234 36.205 -0.971 RESID 107 (V): H 8.555 8.555 8.104 0.451 RESID 108 (T): N 114.072 114.072 116.036 -1.964 RESID 108 (T): HA 4.781 4.781 4.591 0.190 RESID 108 (T): C 174.625 174.625 174.440 0.185 RESID 108 (T): CA 62.221 62.221 62.154 0.067 RESID 108 (T): CB 69.975 69.975 69.783 0.192 RESID 108 (T): H 8.604 8.604 8.420 0.184 RESID 109 (D): N 122.574 122.574 122.593 -0.019 RESID 109 (D): HA 4.738 4.738 4.743 -0.005 RESID 109 (D): C 175.796 175.796 177.243 -1.447 RESID 109 (D): CA 53.849 53.849 53.590 0.259 RESID 109 (D): CB 43.688 43.688 42.087 1.601 RESID 109 (D): H 8.036 8.036 7.854 0.182 RESID 110 (D): N 122.852 122.852 124.474 -1.622 RESID 110 (D): HA 4.095 4.095 4.252 -0.157 RESID 110 (D): C 177.527 177.527 177.851 -0.324 RESID 110 (D): CA 57.388 57.388 57.261 0.127 RESID 110 (D): CB 40.301 40.301 40.465 -0.164 RESID 110 (D): H 8.696 8.696 8.664 0.032 RESID 111 (E): N 119.144 119.144 119.024 0.120 RESID 111 (E): HA 3.988 3.988 4.060 -0.072 RESID 111 (E): C 179.942 179.942 178.936 1.006 RESID 111 (E): CA 59.357 59.357 59.473 -0.116 RESID 111 (E): CB 28.496 28.496 29.059 -0.563 RESID 111 (E): H 8.213 8.213 8.656 -0.443 RESID 112 (E): N 121.400 121.400 119.545 1.855 RESID 112 (E): HA 3.997 3.997 4.091 -0.094 RESID 112 (E): C 178.430 178.430 178.197 0.233 RESID 112 (E): CA 58.749 58.749 58.753 -0.004 RESID 112 (E): CB 29.194 29.194 28.946 0.248 RESID 112 (E): H 8.234 8.234 8.382 -0.148 RESID 113 (A): N 120.316 120.316 122.267 -1.951 RESID 113 (A): HA 3.800 3.800 4.009 -0.209 RESID 113 (A): C 178.430 178.430 179.681 -1.251 RESID 113 (A): CA 55.382 55.382 55.398 -0.016 RESID 113 (A): CB 18.602 18.602 17.941 0.661 RESID 113 (A): H 8.118 8.118 7.850 0.268 RESID 114 (L): N 116.901 116.901 117.791 -0.890 RESID 114 (L): HA 3.713 3.713 3.839 -0.126 RESID 114 (L): C 178.431 178.431 179.094 -0.663 RESID 114 (L): CA 57.675 57.675 57.490 0.185 RESID 114 (L): CB 40.936 40.936 41.294 -0.358 RESID 114 (L): H 7.743 7.743 7.593 0.150 RESID 115 (K): N 119.066 119.066 118.696 0.370 RESID 115 (K): HA 3.800 3.800 3.981 -0.181 RESID 115 (K): C 179.404 179.404 179.136 0.268 RESID 115 (K): CA 59.883 59.883 58.381 1.502 RESID 115 (K): CB 32.178 32.178 31.672 0.506 RESID 115 (K): H 7.617 7.617 7.471 0.146 RESID 116 (I): N 120.613 120.613 118.821 1.792 RESID 116 (I): HA 3.460 3.460 3.638 -0.178 RESID 116 (I): C 177.016 177.016 177.608 -0.592 RESID 116 (I): CA 64.122 64.122 62.132 1.990 RESID 116 (I): CB 36.323 36.323 36.084 0.239 RESID 116 (I): H 8.004 8.004 7.734 0.270 RESID 117 (V): N 120.234 120.234 120.791 -0.557 RESID 117 (V): HA 3.260 3.260 3.479 -0.219 RESID 117 (V): C 177.746 177.746 177.792 -0.046 RESID 117 (V): CA 67.505 67.505 67.180 0.325 RESID 117 (V): CB 30.753 30.753 30.987 -0.234 RESID 117 (V): H 8.121 8.121 7.578 0.543 RESID 118 (R): N 118.415 118.415 118.748 -0.333 RESID 118 (R): HA 3.893 3.893 3.855 0.038 RESID 118 (R): C 178.966 178.966 178.836 0.130 RESID 118 (R): CA 60.169 60.169 59.723 0.446 RESID 118 (R): CB 29.702 29.702 29.779 -0.077 RESID 118 (R): H 8.026 8.026 7.666 0.360 RESID 119 (E): N 122.419 122.419 119.979 2.440 RESID 119 (E): HA 4.027 4.027 4.046 -0.019 RESID 119 (E): C 179.429 179.429 178.928 0.501 RESID 119 (E): CA 59.530 59.530 59.087 0.443 RESID 119 (E): CB 28.961 28.961 29.089 -0.128 RESID 119 (E): H 7.918 7.918 7.707 0.211 RESID 120 (F): N 119.597 119.597 119.391 0.206 RESID 120 (F): HA 4.022 4.022 3.925 0.097 RESID 120 (F): C 177.698 177.698 178.114 -0.416 RESID 120 (F): CA 56.868 56.868 59.594 -2.726 RESID 120 (F): CB 36.753 36.753 37.901 -1.148 RESID 120 (F): H 8.826 8.826 7.906 0.920 RESID 121 (M): N 116.596 116.596 117.834 -1.238 RESID 121 (M): HA 3.931 3.931 4.092 -0.161 RESID 121 (M): C 179.577 179.577 178.822 0.755 RESID 121 (M): CA 59.785 59.785 58.808 0.977 RESID 121 (M): CB 33.643 33.643 32.113 1.530 RESID 121 (M): H 8.317 8.317 8.100 0.217 RESID 122 (Q): N 120.565 120.565 120.157 0.408 RESID 122 (Q): HA 4.135 4.135 3.980 0.155 RESID 122 (Q): C 178.893 178.893 178.260 0.633 RESID 122 (Q): CA 58.745 58.745 59.210 -0.465 RESID 122 (Q): CB 28.020 28.020 28.553 -0.533 RESID 122 (Q): H 8.054 8.054 7.863 0.191 RESID 123 (K): N 121.605 121.605 119.571 2.034 RESID 123 (K): HA 4.025 4.025 4.046 -0.021 RESID 123 (K): C 179.307 179.307 179.078 0.229 RESID 123 (K): CA 59.243 59.243 59.460 -0.217 RESID 123 (K): CB 32.306 32.306 32.229 0.077 RESID 123 (K): H 8.400 8.400 8.098 0.302 RESID 124 (A): N 121.873 121.873 120.632 1.241 RESID 124 (A): HA 4.144 4.144 4.142 0.002 RESID 124 (A): C 179.112 179.112 179.348 -0.236 RESID 124 (A): CA 54.652 54.652 54.669 -0.017 RESID 124 (A): CB 18.934 18.934 18.397 0.537 RESID 124 (A): H 8.601 8.601 7.854 0.747 RESID 125 (G): N 104.755 104.755 105.002 -0.247 RESID 125 (G): C 175.553 175.553 175.532 0.021 RESID 125 (G): CA 46.291 46.291 46.503 -0.212 RESID 125 (G): H 7.949 7.949 8.034 -0.085 RESID 126 (S): N 116.080 116.080 116.162 -0.082 RESID 126 (S): HA 4.447 4.447 4.455 -0.008 RESID 126 (S): C 175.504 175.504 176.547 -1.043 RESID 126 (S): CA 59.965 59.965 61.048 -1.083 RESID 126 (S): CB 63.460 63.460 63.367 0.093 RESID 126 (S): H 7.861 7.861 7.511 0.350 RESID 127 (L): N 122.372 122.372 121.127 1.245 RESID 127 (L): HA 4.282 4.282 4.240 0.042 RESID 127 (L): C 177.990 177.990 177.738 0.252 RESID 127 (L): CA 56.217 56.217 56.779 -0.562 RESID 127 (L): CB 42.073 42.073 41.506 0.567 RESID 127 (L): H 7.882 7.882 7.601 0.281 RESID 128 (E): N 119.775 119.775 115.384 4.391 RESID 128 (E): HA 3.908 3.908 4.256 -0.348 RESID 128 (E): CA 57.611 57.611 56.464 1.147 RESID 128 (E): CB 29.830 29.830 29.534 0.296 RESID 128 (E): H 8.084 8.084 7.592 0.492 RESID 131 (H): N 125.272 125.272 121.913 3.359 RESID 131 (H): H 8.059 8.059 7.725 0.334 N HA C CA CB H RESID 4 (L): -0.016 0.313 -1.358 0.026 0.740 0.592 RESID 5 (I): 0.585 0.056 -1.486 1.473 2.192 0.547 RESID 6 (L): -0.740 0.294 -0.220 -0.583 1.045 0.674 RESID 7 (I): -4.886 0.277 0.009 -2.127 -1.602 -0.221 RESID 8 (N): -0.355 0.269 2.896 -0.860 0.857 -0.289 RESID 9 (T): -2.063 -0.411 -4.367 1.352 -3.411 -0.054 RESID 10 (N): -1.755 0.383 -0.448 -2.951 0.074 -0.208 RESID 11 (N): 2.855 -0.202 -0.344 0.294 -1.714 0.664 RESID 12 (D): 2.195 -0.087 0.332 -0.176 0.464 -0.419 RESID 13 (E): -1.321 -0.037 0.271 -0.235 -0.693 -0.362 RESID 14 (L): 2.596 -0.108 -0.810 0.082 -0.853 0.097 RESID 15 (I): 0.088 -0.294 -0.664 0.885 -0.100 0.597 RESID 16 (K): -0.568 -0.179 0.703 0.826 0.103 -0.066 RESID 17 (K): -0.913 -0.148 0.455 0.599 0.511 -0.071 RESID 18 (I): 0.251 -0.229 -0.625 0.313 -0.101 0.689 RESID 19 (K): -1.577 -0.217 -1.313 0.883 0.273 0.777 RESID 20 (K): -1.855 0.025 -0.819 -0.109 0.268 -0.182 RESID 21 (E): 0.351 -0.031 0.423 -0.285 -0.006 -0.169 RESID 22 (V): -2.859 0.020 ----- -0.983 -2.433 0.389 RESID 24 (N): ----- 0.093 ----- 3.495 -0.126 ----- RESID 25 (Q): ----- 0.094 -0.647 ----- 0.299 ----- RESID 26 (G): -2.322 ----- 0.167 0.078 ----- 0.353 RESID 27 (Y): 0.168 -0.104 -1.067 0.752 -0.710 -0.467 RESID 28 (Q): -3.820 0.045 -0.597 -0.841 2.243 -0.288 RESID 29 (V): -1.834 0.995 -0.678 -1.160 0.628 0.222 RESID 30 (R): 0.486 -0.053 -0.877 -0.465 -1.164 0.136 RESID 31 (D): 1.394 -0.308 0.622 0.517 -0.582 -0.039 RESID 32 (V): -1.806 -0.161 -1.292 0.506 2.296 -0.258 RESID 33 (N): -1.877 0.234 -0.660 0.167 0.815 0.584 RESID 34 (D): -3.843 -0.134 -0.941 0.418 -1.426 -0.274 RESID 35 (S): -5.631 -0.056 -0.016 -0.301 -0.595 0.007 RESID 36 (D): 3.360 0.144 1.112 0.325 -0.723 0.107 RESID 37 (E): 2.798 0.004 -0.269 0.489 0.079 1.368 RESID 38 (L): -2.466 -0.065 -0.780 0.765 -1.030 0.461 RESID 39 (K): 0.920 -0.183 0.141 0.467 -0.180 -0.095 RESID 40 (K): -0.145 -0.079 0.569 0.696 0.069 0.232 RESID 41 (E): 0.610 0.154 0.263 -0.910 -0.794 0.589 RESID 42 (M): -0.462 0.045 0.622 -0.171 -0.745 1.146 RESID 43 (K): 1.418 0.032 -0.949 0.252 -0.197 -0.204 RESID 44 (K): -1.091 -0.279 0.595 1.548 0.122 -0.217 RESID 45 (L): -1.716 0.167 -0.392 -0.706 0.467 0.243 RESID 46 (A): -0.771 -0.028 0.782 -0.666 0.175 -0.025 RESID 47 (E): -1.546 -0.064 -1.859 -0.785 0.558 0.028 RESID 48 (E): 2.349 0.165 -3.631 -1.700 -0.402 -0.344 RESID 49 (K): 7.810 0.522 0.876 -2.532 1.684 0.560 RESID 50 (N): 0.826 0.298 0.293 0.032 -0.232 0.755 RESID 51 (F): 4.302 0.254 ----- -0.318 0.804 -0.424 RESID 52 (E): ----- 0.191 -2.997 -1.366 4.280 ----- RESID 53 (K): -6.310 -0.046 -1.228 0.008 -0.467 -0.048 RESID 54 (I): -0.544 0.231 -2.087 0.503 4.520 0.974 RESID 55 (L): -0.297 0.706 -0.634 -0.498 0.836 0.500 RESID 56 (I): -0.591 0.628 -0.521 0.464 2.165 0.459 RESID 57 (I): -1.538 0.171 -0.355 -1.601 -0.325 0.008 RESID 58 (S): -2.447 -0.111 -0.060 0.159 1.641 0.026 RESID 59 (N): -3.889 -0.101 0.271 -2.684 -0.332 -0.162 RESID 60 (D): 0.918 0.048 -0.239 0.273 -0.343 0.440 RESID 61 (K): 0.888 -0.405 -0.381 0.469 -1.074 0.208 RESID 62 (Q): -1.384 0.054 1.040 -0.737 -1.155 0.564 RESID 63 (L): 0.388 0.132 -0.490 -0.850 -0.879 -0.363 RESID 64 (L): -1.994 0.007 -5.937 -0.527 -0.494 0.066 RESID 65 (K): -0.779 -0.189 -0.549 0.175 0.081 0.221 RESID 66 (E): 0.348 -0.018 -0.324 0.282 0.086 -0.035 RESID 67 (M): -1.717 -0.212 -0.785 1.848 1.051 0.283 RESID 68 (L): -0.522 -0.038 -0.401 0.210 -0.291 0.439 RESID 69 (E): -0.502 0.034 -0.143 0.063 -0.488 -0.255 RESID 70 (L): -0.632 0.114 0.619 0.152 -0.030 -0.012 RESID 71 (I): -2.029 0.052 0.199 -1.109 0.210 0.399 RESID 72 (S): 1.411 0.130 1.016 0.102 -0.141 -0.143 RESID 73 (K): 0.897 0.087 0.323 0.093 -0.505 0.235 RESID 74 (L): 0.090 -0.065 -0.279 -0.186 -1.396 0.233 RESID 75 (G): -0.710 ----- 1.185 1.236 ----- 0.118 RESID 76 (Y): -1.789 0.163 -0.009 -0.784 -3.735 -0.532 RESID 77 (K): -1.606 0.230 -1.220 -0.611 0.673 -0.249 RESID 78 (V): -3.162 0.267 -0.706 -1.443 1.088 -0.028 RESID 79 (F): -0.667 0.072 -0.856 -0.632 0.601 -0.396 RESID 80 (L): -2.786 0.080 -1.491 0.830 0.968 -0.042 RESID 81 (L): -2.492 0.122 -0.875 -0.476 1.028 -0.067 RESID 82 (L): -3.051 -0.001 -0.509 -0.756 1.174 -0.337 RESID 83 (Q): -3.296 0.029 -0.213 0.519 -1.714 -0.479 RESID 84 (D): -1.090 -0.404 -1.204 0.412 -0.595 -0.110 RESID 85 (Q): 0.212 0.059 -0.638 -0.199 -0.265 0.046 RESID 86 (D): -0.974 -0.194 0.262 -0.260 0.127 0.499 RESID 87 (E): 1.940 -0.085 0.146 -0.079 -0.356 -0.137 RESID 88 (N): 1.110 0.092 -0.080 -1.071 0.223 0.109 RESID 89 (E): 1.129 0.022 -0.466 -0.354 0.219 0.173 RESID 90 (L): -1.142 0.022 -0.742 -0.925 0.258 0.308 RESID 91 (E): -0.152 0.032 -0.441 -0.711 -0.467 -0.121 RESID 92 (E): 0.023 -0.071 -0.949 0.308 -0.396 0.368 RESID 93 (F): 0.251 -0.083 0.208 1.210 -0.773 0.422 RESID 94 (K): -1.735 -0.117 -0.957 0.154 0.001 0.327 RESID 95 (R): 0.109 -0.086 0.713 0.277 0.031 0.189 RESID 96 (K): 0.211 -0.008 0.447 -0.047 0.050 0.144 RESID 97 (I): -0.459 0.178 -0.319 -1.700 -0.589 0.247 RESID 98 (E): 1.501 0.060 1.136 0.039 0.015 0.122 RESID 99 (S): 0.516 0.006 -1.029 0.050 -0.537 0.408 RESID 100 (Q): -0.178 -0.063 0.266 0.561 -0.013 0.278 RESID 101 (G): -1.362 ----- -0.118 0.310 ----- 0.512 RESID 102 (Y): 0.328 0.171 -0.508 -0.422 -2.145 -0.478 RESID 103 (E): -2.065 0.107 -0.948 0.836 1.472 -0.211 RESID 104 (V): -1.432 0.037 -2.007 -1.619 1.299 0.742 RESID 105 (R): -1.635 0.113 -1.110 -0.936 -0.868 -0.228 RESID 106 (K): -0.593 -0.036 -0.984 -1.332 0.431 0.367 RESID 107 (V): -2.537 0.151 -1.001 -0.856 -0.971 0.451 RESID 108 (T): -1.964 0.190 0.185 0.067 0.192 0.184 RESID 109 (D): -0.019 -0.005 -1.447 0.259 1.601 0.182 RESID 110 (D): -1.622 -0.157 -0.324 0.127 -0.164 0.032 RESID 111 (E): 0.120 -0.072 1.006 -0.116 -0.563 -0.443 RESID 112 (E): 1.855 -0.094 0.233 -0.004 0.248 -0.148 RESID 113 (A): -1.951 -0.209 -1.251 -0.016 0.661 0.268 RESID 114 (L): -0.890 -0.126 -0.663 0.185 -0.358 0.150 RESID 115 (K): 0.370 -0.181 0.268 1.502 0.506 0.146 RESID 116 (I): 1.792 -0.178 -0.592 1.990 0.239 0.270 RESID 117 (V): -0.557 -0.219 -0.046 0.325 -0.234 0.543 RESID 118 (R): -0.333 0.038 0.130 0.446 -0.077 0.360 RESID 119 (E): 2.440 -0.019 0.501 0.443 -0.128 0.211 RESID 120 (F): 0.206 0.097 -0.416 -2.726 -1.148 0.920 RESID 121 (M): -1.238 -0.161 0.755 0.977 1.530 0.217 RESID 122 (Q): 0.408 0.155 0.633 -0.465 -0.533 0.191 RESID 123 (K): 2.034 -0.021 0.229 -0.217 0.077 0.302 RESID 124 (A): 1.241 0.002 -0.236 -0.017 0.537 0.747 RESID 125 (G): -0.247 ----- 0.021 -0.212 ----- -0.085 RESID 126 (S): -0.082 -0.008 -1.043 -1.083 0.093 0.350 RESID 127 (L): 1.245 0.042 0.252 -0.562 0.567 0.281 RESID 128 (E): 4.391 -0.348 ----- 1.147 0.296 0.492 RESID 131 (H): 3.359 ----- ----- ----- ----- 0.334 DATA CS_STAT_INFO N RMS: 2.026 ppm Count: 122 Average Difference: 0.411 +/- 1.992 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 129 Average Difference: -0.040 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 1.136 ppm Count: 121 Average Difference: 0.401 +/- 1.068 ppm DATA CS_STAT_INFO CA RMS: 0.957 ppm Count: 124 Average Difference: 0.109 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 1.135 ppm Count: 121 Average Difference: -0.042 +/- 1.139 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 123 Average Difference: -0.154 +/- 0.366 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (I): HA 4.826 4.826 4.620 0.206 RESID 3 (I): C 173.405 173.405 175.520 -2.115 RESID 3 (I): CA 59.556 59.556 60.371 -0.815 RESID 3 (I): CB 40.508 40.508 38.329 2.179 RESID 3 (I): H 8.444 8.444 8.597 -0.153 RESID 4 (L): N 127.785 127.785 127.450 0.335 RESID 4 (L): HA 5.459 5.459 5.293 0.166 RESID 4 (L): C 174.832 174.832 176.430 -1.598 RESID 4 (L): CA 53.341 53.341 53.090 0.251 RESID 4 (L): CB 45.313 45.313 44.539 0.774 RESID 4 (L): H 9.081 9.081 7.859 1.222 RESID 5 (I): N 123.010 123.010 121.761 1.249 RESID 5 (I): HA 4.833 4.833 4.501 0.332 RESID 5 (I): C 173.357 173.357 174.841 -1.484 RESID 5 (I): CA 60.544 60.544 59.221 1.323 RESID 5 (I): CB 39.532 39.532 36.821 2.711 RESID 5 (I): H 8.765 8.765 8.194 0.571 RESID 6 (L): N 129.320 129.320 130.403 -1.083 RESID 6 (L): HA 5.346 5.346 4.990 0.356 RESID 6 (L): C 174.795 174.795 174.828 -0.033 RESID 6 (L): CA 53.000 53.000 53.610 -0.610 RESID 6 (L): CB 44.528 44.528 42.867 1.661 RESID 6 (L): H 9.235 9.235 8.972 0.263 RESID 7 (I): N 120.746 120.746 126.541 -5.795 RESID 7 (I): HA 5.181 5.181 4.914 0.267 RESID 7 (I): C 173.819 173.819 174.027 -0.208 RESID 7 (I): CA 58.215 58.215 60.213 -1.998 RESID 7 (I): CB 40.154 40.154 41.062 -0.908 RESID 7 (I): H 8.931 8.931 9.102 -0.171 RESID 8 (N): N 125.539 125.539 126.061 -0.522 RESID 8 (N): HA 5.902 5.902 5.764 0.138 RESID 8 (N): C 176.478 176.478 173.679 2.799 RESID 8 (N): CA 51.104 51.104 51.985 -0.881 RESID 8 (N): CB 42.582 42.582 41.509 1.073 RESID 8 (N): H 8.634 8.634 8.845 -0.211 RESID 9 (T): N 118.493 118.493 119.987 -1.494 RESID 9 (T): HA 4.739 4.739 5.149 -0.410 RESID 9 (T): C 170.114 170.114 174.171 -4.057 RESID 9 (T): CA 60.689 60.689 59.101 1.588 RESID 9 (T): CB 67.766 67.766 70.783 -3.017 RESID 9 (T): H 8.044 8.044 8.487 -0.443 RESID 10 (N): N 123.266 123.266 124.244 -0.978 RESID 10 (N): HA 4.967 4.967 4.611 0.356 RESID 10 (N): C 174.601 174.601 175.400 -0.799 RESID 10 (N): CA 51.844 51.844 54.230 -2.386 RESID 10 (N): CB 39.316 39.316 39.189 0.127 RESID 10 (N): H 8.440 8.440 8.385 0.055 RESID 11 (N): N 120.920 120.920 119.970 0.950 RESID 11 (N): HA 4.693 4.693 4.687 0.006 RESID 11 (N): C 174.333 174.333 175.219 -0.886 RESID 11 (N): CA 52.436 52.436 53.117 -0.681 RESID 11 (N): CB 38.349 38.349 38.307 0.042 RESID 11 (N): H 8.366 8.366 7.715 0.651 RESID 12 (D): N 126.315 126.315 125.462 0.853 RESID 12 (D): HA 4.273 4.273 4.260 0.013 RESID 12 (D): C 178.089 178.089 177.986 0.103 RESID 12 (D): CA 57.608 57.608 58.124 -0.516 RESID 12 (D): CB 41.161 41.161 40.685 0.476 RESID 12 (D): H 8.586 8.586 8.925 -0.339 RESID 13 (E): N 119.325 119.325 119.865 -0.540 RESID 13 (E): HA 4.026 4.026 4.086 -0.060 RESID 13 (E): C 178.893 178.893 178.737 0.156 RESID 13 (E): CA 59.006 59.006 59.084 -0.078 RESID 13 (E): CB 28.709 28.709 29.419 -0.710 RESID 13 (E): H 8.289 8.289 8.627 -0.338 RESID 14 (L): N 121.683 121.683 118.928 2.755 RESID 14 (L): HA 3.985 3.985 4.100 -0.115 RESID 14 (L): C 178.309 178.309 179.105 -0.796 RESID 14 (L): CA 57.261 57.261 57.193 0.068 RESID 14 (L): CB 40.105 40.105 40.959 -0.854 RESID 14 (L): H 7.577 7.577 7.418 0.159 RESID 15 (I): N 119.483 119.483 119.621 -0.138 RESID 15 (I): HA 3.219 3.219 3.488 -0.269 RESID 15 (I): C 177.138 177.138 177.805 -0.667 RESID 15 (I): CA 66.590 66.590 65.949 0.641 RESID 15 (I): CB 37.424 37.424 37.377 0.047 RESID 15 (I): H 8.238 8.238 7.553 0.685 RESID 16 (K): N 117.596 117.596 118.527 -0.931 RESID 16 (K): HA 3.843 3.843 3.991 -0.148 RESID 16 (K): C 179.577 179.577 179.135 0.442 RESID 16 (K): CA 60.169 60.169 59.323 0.846 RESID 16 (K): CB 32.164 32.164 31.957 0.207 RESID 16 (K): H 7.604 7.604 7.533 0.071 RESID 17 (K): N 118.832 118.832 119.831 -0.999 RESID 17 (K): HA 3.992 3.992 4.083 -0.091 RESID 17 (K): C 179.380 179.380 179.006 0.374 RESID 17 (K): CA 59.840 59.840 59.515 0.325 RESID 17 (K): CB 33.065 33.065 32.512 0.553 RESID 17 (K): H 7.583 7.583 7.706 -0.123 RESID 18 (I): N 120.961 120.961 120.207 0.754 RESID 18 (I): HA 3.372 3.372 3.632 -0.260 RESID 18 (I): C 176.967 176.967 177.730 -0.763 RESID 18 (I): CA 65.474 65.474 64.976 0.498 RESID 18 (I): CB 37.556 37.556 37.643 -0.087 RESID 18 (I): H 8.785 8.785 7.882 0.903 RESID 19 (K): N 118.324 118.324 119.415 -1.091 RESID 19 (K): HA 3.680 3.680 3.884 -0.204 RESID 19 (K): C 177.746 177.746 178.962 -1.216 RESID 19 (K): CA 60.853 60.853 60.230 0.623 RESID 19 (K): CB 32.326 32.326 32.114 0.212 RESID 19 (K): H 8.532 8.532 8.101 0.431 RESID 20 (K): N 116.284 116.284 118.171 -1.887 RESID 20 (K): HA 4.087 4.087 4.208 -0.121 RESID 20 (K): C 178.406 178.406 179.176 -0.770 RESID 20 (K): CA 58.539 58.539 58.362 0.177 RESID 20 (K): CB 31.981 31.981 31.920 0.061 RESID 20 (K): H 7.303 7.303 7.544 -0.241 RESID 21 (E): N 118.488 118.488 118.892 -0.404 RESID 21 (E): HA 3.963 3.963 4.033 -0.070 RESID 21 (E): C 179.088 179.088 179.257 -0.169 RESID 21 (E): CA 58.894 58.894 59.415 -0.521 RESID 21 (E): CB 29.434 29.434 29.547 -0.113 RESID 21 (E): H 7.665 7.665 7.862 -0.197 RESID 22 (V): N 109.032 109.032 114.249 -5.217 RESID 22 (V): HA 4.132 4.132 4.155 -0.023 RESID 22 (V): CA 62.799 62.799 64.515 -1.716 RESID 22 (V): CB 29.829 29.829 31.860 -2.030 RESID 22 (V): H 8.037 8.037 7.890 0.147 RESID 24 (N): HA 4.717 4.717 4.602 0.115 RESID 24 (N): CA 58.808 58.808 55.479 3.329 RESID 24 (N): CB 38.171 38.171 38.250 -0.079 RESID 25 (Q): HA 4.646 4.646 4.597 0.049 RESID 25 (Q): C 175.692 175.692 176.771 -1.079 RESID 25 (Q): CB 29.018 29.018 29.147 -0.129 RESID 26 (G): N 106.368 106.368 105.898 0.470 RESID 26 (G): C 174.382 174.382 174.663 -0.281 RESID 26 (G): CA 45.957 45.957 45.376 0.581 RESID 26 (G): H 8.020 8.020 7.592 0.428 RESID 27 (Y): N 119.082 119.082 120.326 -1.244 RESID 27 (Y): HA 4.433 4.433 4.568 -0.135 RESID 27 (Y): C 174.528 174.528 175.195 -0.667 RESID 27 (Y): CA 58.054 58.054 57.129 0.925 RESID 27 (Y): CB 39.005 39.005 37.587 1.418 RESID 27 (Y): H 7.845 7.845 8.372 -0.527 RESID 28 (Q): N 120.362 120.362 123.808 -3.446 RESID 28 (Q): HA 4.499 4.499 4.279 0.220 RESID 28 (Q): C 174.625 174.625 175.953 -1.328 RESID 28 (Q): CA 54.380 54.380 55.938 -1.558 RESID 28 (Q): CB 30.455 30.455 28.850 1.605 RESID 28 (Q): H 8.338 8.338 8.259 0.079 RESID 29 (V): N 123.482 123.482 123.964 -0.482 RESID 29 (V): HA 5.043 5.043 4.023 1.020 RESID 29 (V): C 175.820 175.820 176.531 -0.711 RESID 29 (V): CA 61.488 61.488 63.306 -1.818 RESID 29 (V): CB 32.473 32.473 32.123 0.350 RESID 29 (V): H 8.776 8.776 8.393 0.383 RESID 30 (R): N 127.787 127.787 127.895 -0.108 RESID 30 (R): HA 4.740 4.740 4.697 0.043 RESID 30 (R): C 173.332 173.332 174.471 -1.139 RESID 30 (R): CA 53.788 53.788 53.197 0.591 RESID 30 (R): CB 32.391 32.391 32.736 -0.345 RESID 30 (R): H 9.135 9.135 9.140 -0.005 RESID 31 (D): N 121.895 121.895 122.015 -0.120 RESID 31 (D): HA 5.210 5.210 5.504 -0.294 RESID 31 (D): C 175.282 175.282 174.733 0.549 RESID 31 (D): CA 53.370 53.370 52.512 0.858 RESID 31 (D): CB 42.722 42.722 43.334 -0.612 RESID 31 (D): H 8.377 8.377 8.382 -0.005 RESID 32 (V): N 120.426 120.426 120.465 -0.039 RESID 32 (V): HA 4.248 4.248 4.250 -0.002 RESID 32 (V): C 174.114 174.114 174.468 -0.354 RESID 32 (V): CA 61.557 61.557 61.323 0.234 RESID 32 (V): CB 33.884 33.884 34.067 -0.183 RESID 32 (V): H 8.441 8.441 8.681 -0.240 RESID 33 (N): N 122.700 122.700 123.348 -0.648 RESID 33 (N): HA 4.977 4.977 5.129 -0.152 RESID 33 (N): C 174.235 174.235 174.251 -0.016 RESID 33 (N): CA 53.396 53.396 52.837 0.559 RESID 33 (N): CB 40.869 40.869 40.734 0.134 RESID 33 (N): H 9.550 9.550 8.678 0.872 RESID 34 (D): N 114.885 114.885 119.131 -4.246 RESID 34 (D): HA 4.703 4.703 4.824 -0.121 RESID 34 (D): C 175.626 175.626 176.216 -0.590 RESID 34 (D): CA 53.483 53.483 53.135 0.348 RESID 34 (D): CB 42.396 42.396 43.801 -1.405 RESID 34 (D): H 7.616 7.616 7.580 0.036 RESID 35 (S): N 114.381 114.381 120.033 -5.652 RESID 35 (S): HA 4.046 4.046 4.078 -0.032 RESID 35 (S): C 175.991 175.991 176.123 -0.132 RESID 35 (S): CA 61.446 61.446 62.040 -0.594 RESID 35 (S): CB 62.764 62.764 63.398 -0.634 RESID 35 (S): H 8.869 8.869 8.875 -0.006 RESID 36 (D): N 124.695 124.695 121.707 2.988 RESID 36 (D): HA 4.519 4.519 4.381 0.138 RESID 36 (D): C 179.136 179.136 178.310 0.826 RESID 36 (D): CA 57.668 57.668 57.774 -0.106 RESID 36 (D): CB 40.284 40.284 40.539 -0.255 RESID 36 (D): H 8.388 8.388 8.101 0.287 RESID 37 (E): N 122.449 122.449 120.174 2.275 RESID 37 (E): HA 4.059 4.059 4.002 0.057 RESID 37 (E): C 178.698 178.698 179.025 -0.327 RESID 37 (E): CA 59.209 59.209 58.885 0.324 RESID 37 (E): CB 29.721 29.721 29.572 0.149 RESID 37 (E): H 9.009 9.009 7.782 1.227 RESID 38 (L): N 119.580 119.580 121.793 -2.213 RESID 38 (L): HA 3.911 3.911 3.966 -0.055 RESID 38 (L): C 177.649 177.649 178.324 -0.675 RESID 38 (L): CA 59.133 59.133 58.611 0.522 RESID 38 (L): CB 41.069 41.069 42.050 -0.981 RESID 38 (L): H 8.203 8.203 7.788 0.415 RESID 39 (K): N 118.404 118.404 118.441 -0.037 RESID 39 (K): HA 3.841 3.841 3.985 -0.144 RESID 39 (K): C 179.577 179.577 179.297 0.280 RESID 39 (K): CA 59.866 59.866 59.661 0.205 RESID 39 (K): CB 32.048 32.048 32.229 -0.181 RESID 39 (K): H 7.829 7.829 7.746 0.083 RESID 40 (K): N 119.271 119.271 118.758 0.513 RESID 40 (K): HA 4.022 4.022 4.028 -0.006 RESID 40 (K): C 179.577 179.577 179.031 0.546 RESID 40 (K): CA 59.590 59.590 58.756 0.834 RESID 40 (K): CB 32.400 32.400 31.814 0.586 RESID 40 (K): H 7.779 7.779 8.119 -0.340 RESID 41 (E): N 119.647 119.647 120.424 -0.777 RESID 41 (E): HA 4.263 4.263 4.126 0.137 RESID 41 (E): C 179.504 179.504 179.175 0.329 RESID 41 (E): CA 58.074 58.074 59.028 -0.954 RESID 41 (E): CB 28.246 28.246 29.223 -0.977 RESID 41 (E): H 8.721 8.721 8.135 0.586 RESID 42 (M): N 118.114 118.114 117.670 0.444 RESID 42 (M): HA 4.383 4.383 4.384 -0.001 RESID 42 (M): C 179.185 179.185 178.857 0.328 RESID 42 (M): CA 57.054 57.054 56.838 0.216 RESID 42 (M): CB 31.254 31.254 31.861 -0.608 RESID 42 (M): H 8.779 8.779 8.063 0.716 RESID 43 (K): N 120.740 120.740 120.669 0.071 RESID 43 (K): HA 4.088 4.088 4.054 0.034 RESID 43 (K): C 178.187 178.187 179.149 -0.962 RESID 43 (K): CA 59.390 59.390 59.070 0.320 RESID 43 (K): CB 31.962 31.962 31.879 0.083 RESID 43 (K): H 7.499 7.499 7.993 -0.494 RESID 44 (K): N 118.269 118.269 119.234 -0.965 RESID 44 (K): HA 4.061 4.061 4.335 -0.274 RESID 44 (K): C 179.601 179.601 179.401 0.200 RESID 44 (K): CA 59.500 59.500 57.895 1.605 RESID 44 (K): CB 32.070 32.070 32.044 0.026 RESID 44 (K): H 7.445 7.445 7.571 -0.126 RESID 45 (L): N 117.785 117.785 119.189 -1.404 RESID 45 (L): HA 4.148 4.148 4.150 -0.002 RESID 45 (L): C 178.357 178.357 179.190 -0.833 RESID 45 (L): CA 57.187 57.187 57.283 -0.096 RESID 45 (L): CB 41.773 41.773 41.949 -0.176 RESID 45 (L): H 8.161 8.161 8.199 -0.038 RESID 46 (A): N 118.538 118.538 120.417 -1.879 RESID 46 (A): HA 4.252 4.252 4.155 0.097 RESID 46 (A): C 178.893 178.893 178.721 0.172 RESID 46 (A): CA 53.672 53.672 54.286 -0.614 RESID 46 (A): CB 18.882 18.882 18.881 0.001 RESID 46 (A): H 7.637 7.637 7.535 0.102 RESID 47 (E): N 115.492 115.492 117.607 -2.115 RESID 47 (E): HA 4.250 4.250 4.200 0.050 RESID 47 (E): C 176.478 176.478 177.149 -0.671 RESID 47 (E): CA 56.931 56.931 57.472 -0.541 RESID 47 (E): CB 30.417 30.417 30.024 0.393 RESID 47 (E): H 7.713 7.713 7.782 -0.069 RESID 48 (E): N 120.573 120.573 120.300 0.273 RESID 48 (E): HA 4.373 4.373 4.219 0.154 RESID 48 (E): C 173.624 173.624 176.599 -2.975 RESID 48 (E): CA 56.021 56.021 56.433 -0.412 RESID 48 (E): CB 29.910 29.910 29.559 0.351 RESID 48 (E): H 7.748 7.748 7.569 0.179 RESID 49 (K): N 124.420 124.420 126.009 -1.589 RESID 49 (K): HA 4.318 4.318 4.468 -0.150 RESID 49 (K): C 176.843 176.843 175.643 1.200 RESID 49 (K): CA 56.517 56.517 55.861 0.656 RESID 49 (K): CB 32.462 32.462 30.988 1.474 RESID 49 (K): H 8.607 8.607 8.513 0.094 RESID 50 (N): N 117.993 117.993 119.005 -1.012 RESID 50 (N): HA 4.624 4.624 4.769 -0.145 RESID 50 (N): C 176.454 176.454 173.535 2.919 RESID 50 (N): CA 53.555 53.555 52.193 1.362 RESID 50 (N): CB 39.036 39.036 40.423 -1.387 RESID 50 (N): H 8.723 8.723 7.672 1.051 RESID 51 (F): N 120.700 120.700 116.526 4.174 RESID 51 (F): HA 4.758 4.758 4.646 0.113 RESID 51 (F): CA 57.935 57.935 55.818 2.117 RESID 51 (F): CB 38.975 38.975 38.050 0.924 RESID 51 (F): H 8.341 8.341 8.095 0.246 RESID 52 (E): HA 4.258 4.258 3.983 0.275 RESID 52 (E): C 173.600 173.600 175.685 -2.085 RESID 52 (E): CA 56.254 56.254 56.576 -0.322 RESID 52 (E): CB 33.459 33.459 30.514 2.945 RESID 53 (K): N 119.964 119.964 125.497 -5.533 RESID 53 (K): HA 4.689 4.689 4.244 0.445 RESID 53 (K): C 174.430 174.430 175.459 -1.029 RESID 53 (K): CA 55.356 55.356 55.553 -0.197 RESID 53 (K): CB 31.445 31.445 31.706 -0.261 RESID 53 (K): H 7.962 7.962 8.458 -0.496 RESID 54 (I): N 124.730 124.730 125.329 -0.599 RESID 54 (I): HA 4.846 4.846 4.939 -0.093 RESID 54 (I): C 173.089 173.089 174.610 -1.521 RESID 54 (I): CA 59.264 59.264 59.041 0.223 RESID 54 (I): CB 41.953 41.953 39.600 2.353 RESID 54 (I): H 8.804 8.804 7.911 0.893 RESID 55 (L): N 130.086 130.086 129.500 0.586 RESID 55 (L): HA 5.641 5.641 4.934 0.707 RESID 55 (L): C 174.430 174.430 175.039 -0.609 RESID 55 (L): CA 53.502 53.502 54.043 -0.541 RESID 55 (L): CB 45.202 45.202 44.317 0.885 RESID 55 (L): H 9.103 9.103 8.345 0.758 RESID 56 (I): N 125.983 125.983 127.270 -1.287 RESID 56 (I): HA 5.057 5.057 4.891 0.166 RESID 56 (I): C 174.089 174.089 175.456 -1.367 RESID 56 (I): CA 59.110 59.110 58.853 0.257 RESID 56 (I): CB 39.823 39.823 37.717 2.106 RESID 56 (I): H 9.182 9.182 8.545 0.637 RESID 57 (I): N 127.241 127.241 129.329 -2.088 RESID 57 (I): HA 4.912 4.912 4.952 -0.040 RESID 57 (I): C 174.869 174.869 175.212 -0.343 RESID 57 (I): CA 59.255 59.255 60.659 -1.404 RESID 57 (I): CB 38.951 38.951 39.457 -0.506 RESID 57 (I): H 8.541 8.541 8.811 -0.270 RESID 58 (S): N 119.270 119.270 120.629 -1.359 RESID 58 (S): HA 5.007 5.007 5.238 -0.231 RESID 58 (S): C 174.211 174.211 173.728 0.483 RESID 58 (S): CA 56.727 56.727 56.818 -0.091 RESID 58 (S): CB 66.615 66.615 65.813 0.802 RESID 58 (S): H 8.810 8.810 8.458 0.352 RESID 59 (N): N 122.382 122.382 125.224 -2.842 RESID 59 (N): HA 4.711 4.711 5.104 -0.393 RESID 59 (N): C 174.795 174.795 174.480 0.315 RESID 59 (N): CA 52.507 52.507 53.358 -0.851 RESID 59 (N): CB 38.962 38.962 39.495 -0.532 RESID 59 (N): H 8.794 8.794 8.842 -0.048 RESID 60 (D): N 119.744 119.744 121.360 -1.616 RESID 60 (D): HA 4.863 4.863 4.835 0.028 RESID 60 (D): C 176.015 176.015 175.616 0.399 RESID 60 (D): CA 53.097 53.097 53.727 -0.630 RESID 60 (D): CB 42.949 42.949 42.149 0.800 RESID 60 (D): H 7.857 7.857 7.441 0.416 RESID 61 (K): N 125.818 125.818 124.277 1.541 RESID 61 (K): HA 3.722 3.722 3.975 -0.253 RESID 61 (K): C 177.673 177.673 178.550 -0.877 RESID 61 (K): CA 59.632 59.632 59.389 0.243 RESID 61 (K): CB 31.518 31.518 32.148 -0.630 RESID 61 (K): H 8.904 8.904 8.685 0.219 RESID 62 (Q): N 118.918 118.918 120.084 -1.166 RESID 62 (Q): HA 4.105 4.105 4.148 -0.043 RESID 62 (Q): C 178.747 178.747 177.422 1.325 RESID 62 (Q): CA 58.301 58.301 58.563 -0.262 RESID 62 (Q): CB 27.448 27.448 27.590 -0.142 RESID 62 (Q): H 8.434 8.434 8.229 0.205 RESID 63 (L): N 120.071 120.071 119.802 0.269 RESID 63 (L): HA 4.134 4.134 4.105 0.029 RESID 63 (L): C 178.552 178.552 179.163 -0.611 RESID 63 (L): CA 56.643 56.643 57.388 -0.745 RESID 63 (L): CB 40.894 40.894 41.443 -0.549 RESID 63 (L): H 7.671 7.671 7.846 -0.175 RESID 64 (L): N 117.705 117.705 120.459 -2.754 RESID 64 (L): HA 3.907 3.907 3.911 -0.004 RESID 64 (L): C 172.526 172.526 178.331 -5.805 RESID 64 (L): CA 57.778 57.778 58.579 -0.801 RESID 64 (L): CB 41.350 41.350 41.914 -0.564 RESID 64 (L): H 7.626 7.626 8.124 -0.498 RESID 65 (K): N 118.311 118.311 119.028 -0.717 RESID 65 (K): HA 3.794 3.794 3.885 -0.091 RESID 65 (K): C 178.479 178.479 179.048 -0.569 RESID 65 (K): CA 60.226 60.226 60.171 0.055 RESID 65 (K): CB 32.266 32.266 32.103 0.163 RESID 65 (K): H 8.038 8.038 7.851 0.187 RESID 66 (E): N 119.362 119.362 119.139 0.223 RESID 66 (E): HA 4.026 4.026 3.992 0.034 RESID 66 (E): C 178.893 178.893 179.008 -0.115 RESID 66 (E): CA 59.119 59.119 59.228 -0.109 RESID 66 (E): CB 29.262 29.262 29.431 -0.169 RESID 66 (E): H 7.803 7.803 7.793 0.010 RESID 67 (M): N 118.398 118.398 119.695 -1.297 RESID 67 (M): HA 3.948 3.948 4.158 -0.210 RESID 67 (M): C 177.527 177.527 178.404 -0.877 RESID 67 (M): CA 59.963 59.963 58.083 1.880 RESID 67 (M): CB 33.443 33.443 32.373 1.070 RESID 67 (M): H 8.394 8.394 8.058 0.336 RESID 68 (L): N 118.269 118.269 119.258 -0.989 RESID 68 (L): HA 3.779 3.779 3.942 -0.163 RESID 68 (L): C 178.869 178.869 179.285 -0.416 RESID 68 (L): CA 57.941 57.941 57.727 0.214 RESID 68 (L): CB 40.875 40.875 41.069 -0.194 RESID 68 (L): H 8.471 8.471 8.257 0.214 RESID 69 (E): N 118.681 118.681 119.546 -0.865 RESID 69 (E): HA 4.055 4.055 4.020 0.035 RESID 69 (E): C 179.063 179.063 179.529 -0.466 RESID 69 (E): CA 59.424 59.424 59.373 0.051 RESID 69 (E): CB 29.140 29.140 29.262 -0.122 RESID 69 (E): H 7.627 7.627 7.824 -0.197 RESID 70 (L): N 119.503 119.503 119.976 -0.473 RESID 70 (L): HA 4.161 4.161 4.021 0.140 RESID 70 (L): C 179.699 179.699 179.038 0.661 RESID 70 (L): CA 57.774 57.774 57.654 0.120 RESID 70 (L): CB 41.944 41.944 41.818 0.126 RESID 70 (L): H 7.717 7.717 7.727 -0.010 RESID 71 (I): N 116.791 116.791 120.074 -3.283 RESID 71 (I): HA 3.737 3.737 3.503 0.234 RESID 71 (I): C 178.357 178.357 178.340 0.017 RESID 71 (I): CA 64.242 64.242 65.776 -1.534 RESID 71 (I): CB 37.901 37.901 37.857 0.044 RESID 71 (I): H 8.598 8.598 8.370 0.228 RESID 72 (S): N 116.517 116.517 114.877 1.640 RESID 72 (S): HA 4.365 4.365 4.118 0.247 RESID 72 (S): C 176.845 176.845 176.468 0.377 RESID 72 (S): CA 61.365 61.365 61.822 -0.456 RESID 72 (S): CB 62.780 62.780 63.137 -0.357 RESID 72 (S): H 8.023 8.023 8.152 -0.129 RESID 73 (K): N 120.731 120.731 120.687 0.044 RESID 73 (K): HA 4.291 4.291 4.067 0.224 RESID 73 (K): C 177.771 177.771 178.340 -0.569 RESID 73 (K): CA 57.476 57.476 58.571 -1.095 RESID 73 (K): CB 32.146 32.146 32.627 -0.481 RESID 73 (K): H 7.723 7.723 7.393 0.330 RESID 74 (L): N 117.572 117.572 116.970 0.602 RESID 74 (L): HA 4.227 4.227 4.072 0.155 RESID 74 (L): C 177.332 177.332 177.396 -0.064 RESID 74 (L): CA 55.199 55.199 55.080 0.119 RESID 74 (L): CB 41.486 41.486 41.811 -0.325 RESID 74 (L): H 7.609 7.609 7.755 -0.146 RESID 75 (G): N 105.991 105.991 106.072 -0.081 RESID 75 (G): C 174.771 174.771 174.765 0.006 RESID 75 (G): CA 45.842 45.842 45.517 0.325 RESID 75 (G): H 7.925 7.925 7.481 0.444 RESID 76 (Y): N 118.452 118.452 118.306 0.146 RESID 76 (Y): HA 4.778 4.778 4.404 0.374 RESID 76 (Y): C 175.234 175.234 176.201 -0.967 RESID 76 (Y): CA 55.504 55.504 55.925 -0.421 RESID 76 (Y): CB 37.962 37.962 39.094 -1.132 RESID 76 (Y): H 7.366 7.366 7.713 -0.347 RESID 77 (K): N 122.866 122.866 124.910 -2.044 RESID 77 (K): HA 4.548 4.548 4.224 0.324 RESID 77 (K): C 174.138 174.138 174.618 -0.480 RESID 77 (K): CA 55.070 55.070 55.151 -0.081 RESID 77 (K): CB 32.217 32.217 31.790 0.427 RESID 77 (K): H 8.290 8.290 8.354 -0.064 RESID 78 (V): N 124.071 124.071 125.724 -1.653 RESID 78 (V): HA 5.166 5.166 4.735 0.431 RESID 78 (V): C 174.162 174.162 174.924 -0.762 RESID 78 (V): CA 60.229 60.229 61.072 -0.843 RESID 78 (V): CB 34.355 34.355 33.977 0.378 RESID 78 (V): H 7.830 7.830 7.648 0.182 RESID 79 (F): N 126.174 126.174 125.294 0.880 RESID 79 (F): HA 4.567 4.567 4.463 0.104 RESID 79 (F): C 173.357 173.357 173.955 -0.598 RESID 79 (F): CA 55.953 55.953 56.686 -0.733 RESID 79 (F): CB 40.184 40.184 40.666 -0.482 RESID 79 (F): H 8.374 8.374 8.154 0.220 RESID 80 (L): N 123.959 123.959 122.190 1.769 RESID 80 (L): HA 5.546 5.546 5.644 -0.098 RESID 80 (L): C 173.503 173.503 174.744 -1.241 RESID 80 (L): CA 53.998 53.998 53.639 0.359 RESID 80 (L): CB 45.667 45.667 46.590 -0.923 RESID 80 (L): H 8.601 8.601 8.745 -0.144 RESID 81 (L): N 126.694 126.694 128.552 -1.858 RESID 81 (L): HA 5.269 5.269 5.466 -0.197 RESID 81 (L): C 173.649 173.649 174.396 -0.747 RESID 81 (L): CA 53.064 53.064 53.413 -0.349 RESID 81 (L): CB 45.777 45.777 45.258 0.519 RESID 81 (L): H 9.063 9.063 9.129 -0.066 RESID 82 (L): N 124.888 124.888 127.677 -2.789 RESID 82 (L): HA 4.911 4.911 5.224 -0.313 RESID 82 (L): C 174.479 174.479 175.539 -1.060 RESID 82 (L): CA 53.135 53.135 53.734 -0.599 RESID 82 (L): CB 44.222 44.222 43.871 0.351 RESID 82 (L): H 8.864 8.864 9.088 -0.224 RESID 83 (Q): N 122.153 122.153 123.659 -1.506 RESID 83 (Q): HA 5.260 5.260 5.181 0.079 RESID 83 (Q): C 174.333 174.333 173.720 0.613 RESID 83 (Q): CA 54.586 54.586 54.824 -0.238 RESID 83 (Q): CB 29.870 29.870 32.461 -2.591 RESID 83 (Q): H 8.437 8.437 8.967 -0.530 RESID 84 (D): N 124.451 124.451 126.595 -2.144 RESID 84 (D): HA 4.502 4.502 5.079 -0.577 RESID 84 (D): C 174.308 174.308 176.449 -2.141 RESID 84 (D): CA 54.015 54.015 53.142 0.873 RESID 84 (D): CB 43.771 43.771 45.242 -1.471 RESID 84 (D): H 8.205 8.205 7.957 0.248 RESID 85 (Q): N 120.202 120.202 120.025 0.177 RESID 85 (Q): HA 4.334 4.334 4.129 0.205 RESID 85 (Q): C 175.431 175.431 175.492 -0.061 RESID 85 (Q): CA 56.595 56.595 58.568 -1.972 RESID 85 (Q): CB 29.334 29.334 29.053 0.281 RESID 85 (Q): H 8.617 8.617 8.751 -0.134 RESID 86 (D): N 120.508 120.508 120.409 0.099 RESID 86 (D): HA 4.685 4.685 4.771 -0.086 RESID 86 (D): C 175.747 175.747 175.970 -0.223 RESID 86 (D): CA 53.512 53.512 54.048 -0.536 RESID 86 (D): CB 40.957 40.957 40.710 0.247 RESID 86 (D): H 8.691 8.691 8.234 0.457 RESID 87 (E): N 123.604 123.604 122.987 0.617 RESID 87 (E): HA 4.035 4.035 4.045 -0.010 RESID 87 (E): C 177.771 177.771 177.773 -0.002 RESID 87 (E): CA 58.522 58.522 58.822 -0.300 RESID 87 (E): CB 29.575 29.575 29.804 -0.229 RESID 87 (E): H 8.642 8.642 8.560 0.082 RESID 88 (N): N 118.838 118.838 118.390 0.448 RESID 88 (N): HA 4.561 4.561 4.459 0.102 RESID 88 (N): C 177.089 177.089 177.397 -0.308 RESID 88 (N): CA 55.642 55.642 56.266 -0.624 RESID 88 (N): CB 38.166 38.166 37.718 0.448 RESID 88 (N): H 8.527 8.527 8.550 -0.023 RESID 89 (E): N 120.947 120.947 120.131 0.816 RESID 89 (E): HA 4.147 4.147 4.123 0.024 RESID 89 (E): C 178.357 178.357 178.797 -0.440 RESID 89 (E): CA 58.251 58.251 58.966 -0.715 RESID 89 (E): CB 29.244 29.244 29.030 0.214 RESID 89 (E): H 8.221 8.221 8.586 -0.365 RESID 90 (L): N 119.582 119.582 122.224 -2.642 RESID 90 (L): HA 4.205 4.205 4.190 0.015 RESID 90 (L): C 177.917 177.917 178.764 -0.847 RESID 90 (L): CA 56.944 56.944 57.778 -0.834 RESID 90 (L): CB 42.456 42.456 41.772 0.684 RESID 90 (L): H 8.047 8.047 7.781 0.266 RESID 91 (E): N 119.029 119.029 119.141 -0.112 RESID 91 (E): HA 4.073 4.073 4.028 0.045 RESID 91 (E): C 178.284 178.284 178.790 -0.506 RESID 91 (E): CA 59.129 59.129 59.244 -0.115 RESID 91 (E): CB 28.970 28.970 29.088 -0.118 RESID 91 (E): H 7.940 7.940 7.877 0.063 RESID 92 (E): N 118.667 118.667 119.278 -0.611 RESID 92 (E): HA 4.032 4.032 4.006 0.026 RESID 92 (E): C 178.103 178.103 179.240 -1.137 RESID 92 (E): CA 59.252 59.252 59.358 -0.106 RESID 92 (E): CB 28.932 28.932 29.380 -0.448 RESID 92 (E): H 8.088 8.088 7.838 0.249 RESID 93 (F): N 120.118 120.118 119.824 0.294 RESID 93 (F): HA 4.340 4.340 4.211 0.129 RESID 93 (F): C 176.894 176.894 177.383 -0.489 RESID 93 (F): CA 60.445 60.445 60.542 -0.097 RESID 93 (F): CB 38.987 38.987 39.318 -0.331 RESID 93 (F): H 8.103 8.103 8.155 -0.052 RESID 94 (K): N 118.941 118.941 119.752 -0.811 RESID 94 (K): HA 3.617 3.617 3.896 -0.279 RESID 94 (K): C 177.600 177.600 178.976 -1.376 RESID 94 (K): CA 60.076 60.076 59.284 0.792 RESID 94 (K): CB 32.465 32.465 32.105 0.360 RESID 94 (K): H 8.606 8.606 7.946 0.660 RESID 95 (R): N 117.194 117.194 117.564 -0.370 RESID 95 (R): HA 4.150 4.150 4.025 0.125 RESID 95 (R): C 179.404 179.404 179.143 0.261 RESID 95 (R): CA 59.103 59.103 59.393 -0.290 RESID 95 (R): CB 29.819 29.819 29.996 -0.177 RESID 95 (R): H 8.159 8.159 7.794 0.365 RESID 96 (K): N 119.582 119.582 119.873 -0.291 RESID 96 (K): HA 4.065 4.065 4.043 0.022 RESID 96 (K): C 179.034 179.034 179.056 -0.022 RESID 96 (K): CA 58.934 58.934 59.133 -0.199 RESID 96 (K): CB 32.069 32.069 31.693 0.376 RESID 96 (K): H 7.786 7.786 7.490 0.296 RESID 97 (I): N 118.550 118.550 118.472 0.078 RESID 97 (I): HA 3.938 3.938 3.930 0.008 RESID 97 (I): C 178.284 178.284 177.852 0.432 RESID 97 (I): CA 62.569 62.569 63.950 -1.381 RESID 97 (I): CB 37.206 37.206 37.463 -0.257 RESID 97 (I): H 7.831 7.831 7.234 0.597 RESID 98 (E): N 121.984 121.984 120.613 1.371 RESID 98 (E): HA 4.336 4.336 4.093 0.243 RESID 98 (E): C 180.040 180.040 179.448 0.592 RESID 98 (E): CA 58.950 58.950 59.194 -0.244 RESID 98 (E): CB 29.435 29.435 29.409 0.026 RESID 98 (E): H 8.670 8.670 8.109 0.561 RESID 99 (S): N 115.499 115.499 115.489 0.010 RESID 99 (S): HA 4.343 4.343 4.360 -0.017 RESID 99 (S): C 174.820 174.820 176.261 -1.441 RESID 99 (S): CA 60.410 60.410 60.507 -0.097 RESID 99 (S): CB 62.680 62.680 63.009 -0.329 RESID 99 (S): H 8.099 8.099 7.624 0.475 RESID 100 (Q): N 119.301 119.301 119.193 0.108 RESID 100 (Q): HA 4.310 4.310 4.349 -0.039 RESID 100 (Q): C 175.857 175.857 176.031 -0.174 RESID 100 (Q): CA 55.926 55.926 56.151 -0.225 RESID 100 (Q): CB 29.212 29.212 29.397 -0.185 RESID 100 (Q): H 7.623 7.623 7.433 0.190 RESID 101 (G): N 105.765 105.765 106.491 -0.726 RESID 101 (G): C 173.748 173.748 174.031 -0.283 RESID 101 (G): CA 45.203 45.203 44.970 0.233 RESID 101 (G): H 7.945 7.945 7.588 0.357 RESID 102 (Y): N 117.993 117.993 117.998 -0.005 RESID 102 (Y): HA 4.672 4.672 4.595 0.077 RESID 102 (Y): C 174.747 174.747 175.085 -0.338 RESID 102 (Y): CA 56.254 56.254 56.921 -0.667 RESID 102 (Y): CB 39.048 39.048 41.318 -2.270 RESID 102 (Y): H 6.890 6.890 7.542 -0.652 RESID 103 (E): N 122.864 122.864 125.357 -2.493 RESID 103 (E): HA 4.507 4.507 4.435 0.072 RESID 103 (E): C 174.162 174.162 175.014 -0.852 RESID 103 (E): CA 56.384 56.384 56.142 0.241 RESID 103 (E): CB 30.371 30.371 29.018 1.353 RESID 103 (E): H 8.318 8.318 9.039 -0.721 RESID 104 (V): N 124.342 124.342 126.355 -2.013 RESID 104 (V): HA 5.228 5.228 4.592 0.636 RESID 104 (V): C 174.235 174.235 175.841 -1.606 RESID 104 (V): CA 59.280 59.280 61.664 -2.385 RESID 104 (V): CB 34.167 34.167 32.745 1.422 RESID 104 (V): H 8.651 8.651 7.993 0.658 RESID 105 (R): N 124.856 124.856 129.025 -4.169 RESID 105 (R): HA 4.915 4.915 4.808 0.107 RESID 105 (R): C 173.917 173.917 175.138 -1.221 RESID 105 (R): CA 52.465 52.465 53.545 -1.080 RESID 105 (R): CB 32.955 32.955 31.983 0.972 RESID 105 (R): H 8.705 8.705 9.106 -0.401 RESID 106 (K): N 121.499 121.499 122.766 -1.267 RESID 106 (K): HA 5.578 5.578 5.534 0.044 RESID 106 (K): C 174.820 174.820 175.463 -0.643 RESID 106 (K): CA 53.868 53.868 54.924 -1.056 RESID 106 (K): CB 35.299 35.299 34.870 0.429 RESID 106 (K): H 8.807 8.807 8.508 0.299 RESID 107 (V): N 118.792 118.792 120.604 -1.812 RESID 107 (V): HA 4.615 4.615 4.384 0.231 RESID 107 (V): C 173.332 173.332 174.042 -0.710 RESID 107 (V): CA 60.222 60.222 61.417 -1.195 RESID 107 (V): CB 35.234 35.234 36.337 -1.103 RESID 107 (V): H 8.555 8.555 8.205 0.350 RESID 108 (T): N 114.072 114.072 118.982 -4.910 RESID 108 (T): HA 4.781 4.781 4.670 0.111 RESID 108 (T): C 174.625 174.625 172.953 1.672 RESID 108 (T): CA 62.221 62.221 62.450 -0.229 RESID 108 (T): CB 69.975 69.975 69.001 0.974 RESID 108 (T): H 8.604 8.604 8.362 0.242 RESID 109 (D): N 122.574 122.574 120.405 2.169 RESID 109 (D): HA 4.738 4.738 4.817 -0.079 RESID 109 (D): C 175.796 175.796 175.237 0.559 RESID 109 (D): CA 53.849 53.849 53.359 0.490 RESID 109 (D): CB 43.688 43.688 44.271 -0.583 RESID 109 (D): H 8.036 8.036 7.715 0.321 RESID 110 (D): N 122.852 122.852 125.219 -2.367 RESID 110 (D): HA 4.095 4.095 4.361 -0.266 RESID 110 (D): C 177.527 177.527 177.225 0.302 RESID 110 (D): CA 57.388 57.388 56.567 0.821 RESID 110 (D): CB 40.301 40.301 41.145 -0.844 RESID 110 (D): H 8.696 8.696 8.624 0.072 RESID 111 (E): N 119.144 119.144 119.408 -0.264 RESID 111 (E): HA 3.988 3.988 4.014 -0.026 RESID 111 (E): C 179.942 179.942 178.789 1.153 RESID 111 (E): CA 59.357 59.357 58.748 0.609 RESID 111 (E): CB 28.496 28.496 28.771 -0.275 RESID 111 (E): H 8.213 8.213 8.155 0.058 RESID 112 (E): N 121.400 121.400 121.100 0.300 RESID 112 (E): HA 3.997 3.997 4.039 -0.042 RESID 112 (E): C 178.430 178.430 178.450 -0.020 RESID 112 (E): CA 58.749 58.749 58.829 -0.080 RESID 112 (E): CB 29.194 29.194 29.166 0.028 RESID 112 (E): H 8.234 8.234 8.255 -0.021 RESID 113 (A): N 120.316 120.316 122.417 -2.101 RESID 113 (A): HA 3.800 3.800 3.928 -0.128 RESID 113 (A): C 178.430 178.430 179.472 -1.042 RESID 113 (A): CA 55.382 55.382 55.332 0.050 RESID 113 (A): CB 18.602 18.602 18.401 0.201 RESID 113 (A): H 8.118 8.118 7.603 0.515 RESID 114 (L): N 116.901 116.901 118.225 -1.324 RESID 114 (L): HA 3.713 3.713 3.796 -0.083 RESID 114 (L): C 178.431 178.431 178.981 -0.550 RESID 114 (L): CA 57.675 57.675 57.616 0.059 RESID 114 (L): CB 40.936 40.936 41.326 -0.390 RESID 114 (L): H 7.743 7.743 8.009 -0.266 RESID 115 (K): N 119.066 119.066 119.859 -0.793 RESID 115 (K): HA 3.800 3.800 3.854 -0.054 RESID 115 (K): C 179.404 179.404 178.674 0.730 RESID 115 (K): CA 59.883 59.883 59.697 0.186 RESID 115 (K): CB 32.178 32.178 32.273 -0.095 RESID 115 (K): H 7.617 7.617 7.587 0.030 RESID 116 (I): N 120.613 120.613 119.113 1.500 RESID 116 (I): HA 3.460 3.460 3.809 -0.349 RESID 116 (I): C 177.016 177.016 178.354 -1.338 RESID 116 (I): CA 64.122 64.122 63.359 0.763 RESID 116 (I): CB 36.323 36.323 36.516 -0.193 RESID 116 (I): H 8.004 8.004 7.913 0.091 RESID 117 (V): N 120.234 120.234 119.657 0.577 RESID 117 (V): HA 3.260 3.260 3.488 -0.228 RESID 117 (V): C 177.746 177.746 177.891 -0.145 RESID 117 (V): CA 67.505 67.505 67.018 0.487 RESID 117 (V): CB 30.753 30.753 30.956 -0.203 RESID 117 (V): H 8.121 8.121 7.769 0.352 RESID 118 (R): N 118.415 118.415 119.466 -1.051 RESID 118 (R): HA 3.893 3.893 3.899 -0.006 RESID 118 (R): C 178.966 178.966 178.894 0.072 RESID 118 (R): CA 60.169 60.169 59.666 0.503 RESID 118 (R): CB 29.702 29.702 29.797 -0.095 RESID 118 (R): H 8.026 8.026 7.732 0.294 RESID 119 (E): N 122.419 122.419 120.414 2.005 RESID 119 (E): HA 4.027 4.027 3.965 0.062 RESID 119 (E): C 179.429 179.429 178.998 0.431 RESID 119 (E): CA 59.530 59.530 59.302 0.228 RESID 119 (E): CB 28.961 28.961 29.313 -0.352 RESID 119 (E): H 7.918 7.918 7.959 -0.041 RESID 120 (F): N 119.597 119.597 119.214 0.383 RESID 120 (F): HA 4.022 4.022 3.702 0.320 RESID 120 (F): C 177.698 177.698 177.858 -0.160 RESID 120 (F): CA 56.868 56.868 59.472 -2.604 RESID 120 (F): CB 36.753 36.753 38.103 -1.350 RESID 120 (F): H 8.826 8.826 7.858 0.968 RESID 121 (M): N 116.596 116.596 116.994 -0.398 RESID 121 (M): HA 3.931 3.931 3.924 0.007 RESID 121 (M): C 179.577 179.577 178.829 0.748 RESID 121 (M): CA 59.785 59.785 58.718 1.067 RESID 121 (M): CB 33.643 33.643 31.934 1.709 RESID 121 (M): H 8.317 8.317 8.269 0.048 RESID 122 (Q): N 120.565 120.565 120.081 0.484 RESID 122 (Q): HA 4.135 4.135 3.956 0.179 RESID 122 (Q): C 178.893 178.893 177.710 1.183 RESID 122 (Q): CA 58.745 58.745 59.231 -0.486 RESID 122 (Q): CB 28.020 28.020 28.635 -0.615 RESID 122 (Q): H 8.054 8.054 7.965 0.089 RESID 123 (K): N 121.605 121.605 119.623 1.982 RESID 123 (K): HA 4.025 4.025 4.043 -0.018 RESID 123 (K): C 179.307 179.307 179.236 0.071 RESID 123 (K): CA 59.243 59.243 59.361 -0.118 RESID 123 (K): CB 32.306 32.306 32.108 0.198 RESID 123 (K): H 8.400 8.400 7.871 0.529 RESID 124 (A): N 121.873 121.873 120.684 1.189 RESID 124 (A): HA 4.144 4.144 4.298 -0.154 RESID 124 (A): C 179.112 179.112 179.471 -0.359 RESID 124 (A): CA 54.652 54.652 54.990 -0.338 RESID 124 (A): CB 18.934 18.934 18.638 0.296 RESID 124 (A): H 8.601 8.601 8.128 0.473 RESID 125 (G): N 104.755 104.755 106.193 -1.438 RESID 125 (G): C 175.553 175.553 176.446 -0.893 RESID 125 (G): CA 46.291 46.291 47.134 -0.843 RESID 125 (G): H 7.949 7.949 8.146 -0.197 RESID 126 (S): N 116.080 116.080 116.993 -0.913 RESID 126 (S): HA 4.447 4.447 4.317 0.130 RESID 126 (S): C 175.504 175.504 175.752 -0.248 RESID 126 (S): CA 59.965 59.965 61.653 -1.688 RESID 126 (S): CB 63.460 63.460 63.080 0.380 RESID 126 (S): H 7.861 7.861 8.053 -0.192 RESID 127 (L): N 122.372 122.372 120.227 2.145 RESID 127 (L): HA 4.282 4.282 4.723 -0.441 RESID 127 (L): C 177.990 177.990 179.855 -1.865 RESID 127 (L): CA 56.217 56.217 56.968 -0.751 RESID 127 (L): CB 42.073 42.073 42.201 -0.128 RESID 127 (L): H 7.882 7.882 7.242 0.640 RESID 128 (E): N 119.775 119.775 118.457 1.318 RESID 128 (E): HA 3.908 3.908 4.025 -0.117 RESID 128 (E): CA 57.611 57.611 58.018 -0.407 RESID 128 (E): CB 29.830 29.830 29.513 0.317 RESID 128 (E): H 8.084 8.084 7.928 0.156 RESID 131 (H): N 125.272 125.272 121.533 3.739 RESID 131 (H): H 8.059 8.059 8.229 -0.170 N HA C CA CB H RESID 4 (L): 0.335 0.166 -1.598 0.251 0.774 1.222 RESID 5 (I): 1.249 0.332 -1.484 1.323 2.711 0.571 RESID 6 (L): -1.083 0.356 -0.033 -0.610 1.661 0.263 RESID 7 (I): -5.795 0.267 -0.208 -1.998 -0.908 -0.171 RESID 8 (N): -0.522 0.138 2.799 -0.881 1.073 -0.211 RESID 9 (T): -1.494 -0.410 -4.057 1.588 -3.017 -0.443 RESID 10 (N): -0.978 0.356 -0.799 -2.386 0.127 0.055 RESID 11 (N): 0.950 0.006 -0.886 -0.681 0.042 0.651 RESID 12 (D): 0.853 0.013 0.103 -0.516 0.476 -0.339 RESID 13 (E): -0.540 -0.060 0.156 -0.078 -0.710 -0.338 RESID 14 (L): 2.755 -0.115 -0.796 0.068 -0.854 0.159 RESID 15 (I): -0.138 -0.269 -0.667 0.641 0.047 0.685 RESID 16 (K): -0.931 -0.148 0.442 0.846 0.207 0.071 RESID 17 (K): -0.999 -0.091 0.374 0.325 0.553 -0.123 RESID 18 (I): 0.754 -0.260 -0.763 0.498 -0.087 0.903 RESID 19 (K): -1.091 -0.204 -1.216 0.623 0.212 0.431 RESID 20 (K): -1.887 -0.121 -0.770 0.177 0.061 -0.241 RESID 21 (E): -0.404 -0.070 -0.169 -0.521 -0.113 -0.197 RESID 22 (V): -5.217 -0.023 ----- -1.716 -2.030 0.147 RESID 24 (N): ----- 0.115 ----- 3.329 -0.079 ----- RESID 25 (Q): ----- 0.049 -1.079 ----- -0.129 ----- RESID 26 (G): 0.470 ----- -0.281 0.581 ----- 0.428 RESID 27 (Y): -1.244 -0.135 -0.667 0.925 1.418 -0.527 RESID 28 (Q): -3.446 0.220 -1.328 -1.558 1.605 0.079 RESID 29 (V): -0.482 1.020 -0.711 -1.818 0.350 0.383 RESID 30 (R): -0.108 0.043 -1.139 0.591 -0.345 -0.005 RESID 31 (D): -0.120 -0.294 0.549 0.858 -0.612 -0.005 RESID 32 (V): -0.039 -0.002 -0.354 0.234 -0.183 -0.240 RESID 33 (N): -0.648 -0.152 -0.016 0.559 0.134 0.872 RESID 34 (D): -4.246 -0.121 -0.590 0.348 -1.405 0.036 RESID 35 (S): -5.652 -0.032 -0.132 -0.594 -0.634 -0.006 RESID 36 (D): 2.988 0.138 0.826 -0.106 -0.255 0.287 RESID 37 (E): 2.275 0.057 -0.327 0.324 0.149 1.227 RESID 38 (L): -2.213 -0.055 -0.675 0.522 -0.981 0.415 RESID 39 (K): -0.037 -0.144 0.280 0.205 -0.181 0.083 RESID 40 (K): 0.513 -0.006 0.546 0.834 0.586 -0.340 RESID 41 (E): -0.777 0.137 0.329 -0.954 -0.977 0.586 RESID 42 (M): 0.444 -0.001 0.328 0.216 -0.608 0.716 RESID 43 (K): 0.071 0.034 -0.962 0.320 0.083 -0.494 RESID 44 (K): -0.965 -0.274 0.200 1.605 0.026 -0.126 RESID 45 (L): -1.404 -0.002 -0.833 -0.096 -0.176 -0.038 RESID 46 (A): -1.879 0.097 0.172 -0.614 0.001 0.102 RESID 47 (E): -2.115 0.050 -0.671 -0.541 0.393 -0.069 RESID 48 (E): 0.273 0.154 -2.975 -0.412 0.351 0.179 RESID 49 (K): -1.589 -0.150 1.200 0.656 1.474 0.094 RESID 50 (N): -1.012 -0.145 2.919 1.362 -1.387 1.051 RESID 51 (F): 4.174 0.113 ----- 2.117 0.924 0.246 RESID 52 (E): ----- 0.275 -2.085 -0.322 2.945 ----- RESID 53 (K): -5.533 0.445 -1.029 -0.197 -0.261 -0.496 RESID 54 (I): -0.599 -0.093 -1.521 0.223 2.353 0.893 RESID 55 (L): 0.586 0.707 -0.609 -0.541 0.885 0.758 RESID 56 (I): -1.287 0.166 -1.367 0.257 2.106 0.637 RESID 57 (I): -2.088 -0.040 -0.343 -1.404 -0.506 -0.270 RESID 58 (S): -1.359 -0.231 0.483 -0.091 0.802 0.352 RESID 59 (N): -2.842 -0.393 0.315 -0.851 -0.532 -0.048 RESID 60 (D): -1.616 0.028 0.399 -0.630 0.800 0.416 RESID 61 (K): 1.541 -0.253 -0.877 0.243 -0.630 0.219 RESID 62 (Q): -1.166 -0.043 1.325 -0.262 -0.142 0.205 RESID 63 (L): 0.269 0.029 -0.611 -0.745 -0.549 -0.175 RESID 64 (L): -2.754 -0.004 -5.805 -0.801 -0.564 -0.498 RESID 65 (K): -0.717 -0.091 -0.569 0.055 0.163 0.187 RESID 66 (E): 0.223 0.034 -0.115 -0.109 -0.169 0.010 RESID 67 (M): -1.297 -0.210 -0.877 1.880 1.070 0.336 RESID 68 (L): -0.989 -0.163 -0.416 0.214 -0.194 0.214 RESID 69 (E): -0.865 0.035 -0.466 0.051 -0.122 -0.197 RESID 70 (L): -0.473 0.140 0.661 0.120 0.126 -0.010 RESID 71 (I): -3.283 0.234 0.017 -1.534 0.044 0.228 RESID 72 (S): 1.640 0.247 0.377 -0.456 -0.357 -0.129 RESID 73 (K): 0.044 0.224 -0.569 -1.095 -0.481 0.330 RESID 74 (L): 0.602 0.155 -0.064 0.119 -0.325 -0.146 RESID 75 (G): -0.081 ----- 0.006 0.325 ----- 0.444 RESID 76 (Y): 0.146 0.374 -0.967 -0.421 -1.132 -0.347 RESID 77 (K): -2.044 0.324 -0.480 -0.081 0.427 -0.064 RESID 78 (V): -1.653 0.431 -0.762 -0.843 0.378 0.182 RESID 79 (F): 0.880 0.104 -0.598 -0.733 -0.482 0.220 RESID 80 (L): 1.769 -0.098 -1.241 0.359 -0.923 -0.144 RESID 81 (L): -1.858 -0.197 -0.747 -0.349 0.519 -0.066 RESID 82 (L): -2.789 -0.313 -1.060 -0.599 0.351 -0.224 RESID 83 (Q): -1.506 0.079 0.613 -0.238 -2.591 -0.530 RESID 84 (D): -2.144 -0.577 -2.141 0.873 -1.471 0.248 RESID 85 (Q): 0.177 0.205 -0.061 -1.972 0.281 -0.134 RESID 86 (D): 0.099 -0.086 -0.223 -0.536 0.247 0.457 RESID 87 (E): 0.617 -0.010 -0.002 -0.300 -0.229 0.082 RESID 88 (N): 0.448 0.102 -0.308 -0.624 0.448 -0.023 RESID 89 (E): 0.816 0.024 -0.440 -0.715 0.214 -0.365 RESID 90 (L): -2.642 0.015 -0.847 -0.834 0.684 0.266 RESID 91 (E): -0.112 0.045 -0.506 -0.115 -0.118 0.063 RESID 92 (E): -0.611 0.026 -1.137 -0.106 -0.448 0.249 RESID 93 (F): 0.294 0.129 -0.489 -0.097 -0.331 -0.052 RESID 94 (K): -0.811 -0.279 -1.376 0.792 0.360 0.660 RESID 95 (R): -0.370 0.125 0.261 -0.290 -0.177 0.365 RESID 96 (K): -0.291 0.022 -0.022 -0.199 0.376 0.296 RESID 97 (I): 0.078 0.008 0.432 -1.381 -0.257 0.597 RESID 98 (E): 1.371 0.243 0.592 -0.244 0.026 0.561 RESID 99 (S): 0.010 -0.017 -1.441 -0.097 -0.329 0.475 RESID 100 (Q): 0.108 -0.039 -0.174 -0.225 -0.185 0.190 RESID 101 (G): -0.726 ----- -0.283 0.233 ----- 0.357 RESID 102 (Y): -0.005 0.077 -0.338 -0.667 -2.270 -0.652 RESID 103 (E): -2.493 0.072 -0.852 0.241 1.353 -0.721 RESID 104 (V): -2.013 0.636 -1.606 -2.385 1.422 0.658 RESID 105 (R): -4.169 0.107 -1.221 -1.080 0.972 -0.401 RESID 106 (K): -1.267 0.044 -0.643 -1.056 0.429 0.299 RESID 107 (V): -1.812 0.231 -0.710 -1.195 -1.103 0.350 RESID 108 (T): -4.910 0.111 1.672 -0.229 0.974 0.242 RESID 109 (D): 2.169 -0.079 0.559 0.490 -0.583 0.321 RESID 110 (D): -2.367 -0.266 0.302 0.821 -0.844 0.072 RESID 111 (E): -0.264 -0.026 1.153 0.609 -0.275 0.058 RESID 112 (E): 0.300 -0.042 -0.020 -0.080 0.028 -0.021 RESID 113 (A): -2.101 -0.128 -1.042 0.050 0.201 0.515 RESID 114 (L): -1.324 -0.083 -0.550 0.059 -0.390 -0.266 RESID 115 (K): -0.793 -0.054 0.730 0.186 -0.095 0.030 RESID 116 (I): 1.500 -0.349 -1.338 0.763 -0.193 0.091 RESID 117 (V): 0.577 -0.228 -0.145 0.487 -0.203 0.352 RESID 118 (R): -1.051 -0.006 0.072 0.503 -0.095 0.294 RESID 119 (E): 2.005 0.062 0.431 0.228 -0.352 -0.041 RESID 120 (F): 0.383 0.320 -0.160 -2.604 -1.350 0.968 RESID 121 (M): -0.398 0.007 0.748 1.067 1.709 0.048 RESID 122 (Q): 0.484 0.179 1.183 -0.486 -0.615 0.089 RESID 123 (K): 1.982 -0.018 0.071 -0.118 0.198 0.529 RESID 124 (A): 1.189 -0.154 -0.359 -0.338 0.296 0.473 RESID 125 (G): -1.438 ----- -0.893 -0.843 ----- -0.197 RESID 126 (S): -0.913 0.130 -0.248 -1.688 0.380 -0.192 RESID 127 (L): 2.145 -0.441 -1.865 -0.751 -0.128 0.640 RESID 128 (E): 1.318 -0.117 ----- -0.407 0.317 0.156 RESID 131 (H): 3.739 ----- ----- ----- ----- -0.170 DATA CS_STAT_INFO N RMS: 1.880 ppm Count: 122 Average Difference: 0.601 +/- 1.789 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 129 Average Difference: -0.039 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 1.136 ppm Count: 121 Average Difference: 0.407 +/- 1.065 ppm DATA CS_STAT_INFO CA RMS: 0.912 ppm Count: 124 Average Difference: 0.143 +/- 0.904 ppm DATA CS_STAT_INFO CB RMS: 0.933 ppm Count: 121 Average Difference: -0.032 +/- 0.937 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 123 Average Difference: -0.146 +/- 0.386 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (I): HA 4.826 4.826 5.043 -0.217 RESID 3 (I): C 173.405 173.405 174.922 -1.517 RESID 3 (I): CA 59.556 59.556 60.034 -0.478 RESID 3 (I): CB 40.508 40.508 39.625 0.883 RESID 3 (I): H 8.444 8.444 8.682 -0.238 RESID 4 (L): N 127.785 127.785 128.074 -0.289 RESID 4 (L): HA 5.459 5.459 5.411 0.048 RESID 4 (L): C 174.832 174.832 176.489 -1.657 RESID 4 (L): CA 53.341 53.341 53.216 0.125 RESID 4 (L): CB 45.313 45.313 43.700 1.613 RESID 4 (L): H 9.081 9.081 8.930 0.151 RESID 5 (I): N 123.010 123.010 124.851 -1.841 RESID 5 (I): HA 4.833 4.833 4.538 0.295 RESID 5 (I): C 173.357 173.357 174.983 -1.626 RESID 5 (I): CA 60.544 60.544 59.447 1.097 RESID 5 (I): CB 39.532 39.532 36.618 2.914 RESID 5 (I): H 8.765 8.765 8.649 0.116 RESID 6 (L): N 129.320 129.320 130.658 -1.338 RESID 6 (L): HA 5.346 5.346 5.255 0.091 RESID 6 (L): C 174.795 174.795 175.005 -0.210 RESID 6 (L): CA 53.000 53.000 53.216 -0.216 RESID 6 (L): CB 44.528 44.528 43.471 1.058 RESID 6 (L): H 9.235 9.235 8.147 1.088 RESID 7 (I): N 120.746 120.746 126.014 -5.268 RESID 7 (I): HA 5.181 5.181 5.005 0.176 RESID 7 (I): C 173.819 173.819 174.062 -0.243 RESID 7 (I): CA 58.215 58.215 60.092 -1.877 RESID 7 (I): CB 40.154 40.154 41.479 -1.325 RESID 7 (I): H 8.931 8.931 8.986 -0.055 RESID 8 (N): N 125.539 125.539 125.884 -0.345 RESID 8 (N): HA 5.902 5.902 5.257 0.645 RESID 8 (N): C 176.478 176.478 173.596 2.882 RESID 8 (N): CA 51.104 51.104 51.950 -0.846 RESID 8 (N): CB 42.582 42.582 41.530 1.052 RESID 8 (N): H 8.634 8.634 8.676 -0.042 RESID 9 (T): N 118.493 118.493 120.306 -1.813 RESID 9 (T): HA 4.739 4.739 5.129 -0.390 RESID 9 (T): C 170.114 170.114 175.089 -4.975 RESID 9 (T): CA 60.689 60.689 59.573 1.116 RESID 9 (T): CB 67.766 67.766 71.394 -3.627 RESID 9 (T): H 8.044 8.044 8.470 -0.426 RESID 10 (N): N 123.266 123.266 123.659 -0.393 RESID 10 (N): HA 4.967 4.967 4.579 0.388 RESID 10 (N): C 174.601 174.601 175.243 -0.642 RESID 10 (N): CA 51.844 51.844 55.037 -3.193 RESID 10 (N): CB 39.316 39.316 38.975 0.341 RESID 10 (N): H 8.440 8.440 8.344 0.096 RESID 11 (N): N 120.920 120.920 119.357 1.563 RESID 11 (N): HA 4.693 4.693 4.869 -0.176 RESID 11 (N): C 174.333 174.333 174.608 -0.275 RESID 11 (N): CA 52.436 52.436 52.246 0.190 RESID 11 (N): CB 38.349 38.349 38.772 -0.423 RESID 11 (N): H 8.366 8.366 7.749 0.617 RESID 12 (D): N 126.315 126.315 123.684 2.631 RESID 12 (D): HA 4.273 4.273 4.293 -0.020 RESID 12 (D): C 178.089 178.089 177.499 0.590 RESID 12 (D): CA 57.608 57.608 57.490 0.118 RESID 12 (D): CB 41.161 41.161 40.936 0.225 RESID 12 (D): H 8.586 8.586 8.853 -0.267 RESID 13 (E): N 119.325 119.325 120.322 -0.997 RESID 13 (E): HA 4.026 4.026 4.024 0.002 RESID 13 (E): C 178.893 178.893 178.367 0.526 RESID 13 (E): CA 59.006 59.006 59.092 -0.085 RESID 13 (E): CB 28.709 28.709 29.272 -0.563 RESID 13 (E): H 8.289 8.289 8.448 -0.159 RESID 14 (L): N 121.683 121.683 118.778 2.905 RESID 14 (L): HA 3.985 3.985 4.133 -0.148 RESID 14 (L): C 178.309 178.309 178.944 -0.635 RESID 14 (L): CA 57.261 57.261 56.572 0.689 RESID 14 (L): CB 40.105 40.105 40.829 -0.724 RESID 14 (L): H 7.577 7.577 7.486 0.091 RESID 15 (I): N 119.483 119.483 119.975 -0.492 RESID 15 (I): HA 3.219 3.219 3.513 -0.294 RESID 15 (I): C 177.138 177.138 177.831 -0.693 RESID 15 (I): CA 66.590 66.590 65.683 0.907 RESID 15 (I): CB 37.424 37.424 37.505 -0.081 RESID 15 (I): H 8.238 8.238 7.325 0.913 RESID 16 (K): N 117.596 117.596 118.588 -0.992 RESID 16 (K): HA 3.843 3.843 4.015 -0.172 RESID 16 (K): C 179.577 179.577 179.093 0.484 RESID 16 (K): CA 60.169 60.169 59.341 0.828 RESID 16 (K): CB 32.164 32.164 32.001 0.163 RESID 16 (K): H 7.604 7.604 7.624 -0.020 RESID 17 (K): N 118.832 118.832 119.693 -0.861 RESID 17 (K): HA 3.992 3.992 4.111 -0.119 RESID 17 (K): C 179.380 179.380 179.055 0.325 RESID 17 (K): CA 59.840 59.840 59.264 0.576 RESID 17 (K): CB 33.065 33.065 32.485 0.580 RESID 17 (K): H 7.583 7.583 7.464 0.119 RESID 18 (I): N 120.961 120.961 120.653 0.308 RESID 18 (I): HA 3.372 3.372 3.638 -0.266 RESID 18 (I): C 176.967 176.967 177.563 -0.596 RESID 18 (I): CA 65.474 65.474 65.055 0.419 RESID 18 (I): CB 37.556 37.556 37.659 -0.103 RESID 18 (I): H 8.785 8.785 8.295 0.490 RESID 19 (K): N 118.324 118.324 119.616 -1.292 RESID 19 (K): HA 3.680 3.680 3.870 -0.190 RESID 19 (K): C 177.746 177.746 178.814 -1.068 RESID 19 (K): CA 60.853 60.853 60.252 0.601 RESID 19 (K): CB 32.326 32.326 32.121 0.205 RESID 19 (K): H 8.532 8.532 7.779 0.753 RESID 20 (K): N 116.284 116.284 117.841 -1.557 RESID 20 (K): HA 4.087 4.087 4.101 -0.014 RESID 20 (K): C 178.406 178.406 178.856 -0.450 RESID 20 (K): CA 58.539 58.539 58.782 -0.243 RESID 20 (K): CB 31.981 31.981 31.708 0.273 RESID 20 (K): H 7.303 7.303 7.438 -0.135 RESID 21 (E): N 118.488 118.488 118.087 0.401 RESID 21 (E): HA 3.963 3.963 4.074 -0.111 RESID 21 (E): C 179.088 179.088 178.635 0.453 RESID 21 (E): CA 58.894 58.894 58.961 -0.066 RESID 21 (E): CB 29.434 29.434 29.554 -0.120 RESID 21 (E): H 7.665 7.665 7.897 -0.232 RESID 22 (V): N 109.032 109.032 111.806 -2.774 RESID 22 (V): HA 4.132 4.132 4.505 -0.373 RESID 22 (V): CA 62.799 62.799 62.288 0.512 RESID 22 (V): CB 29.829 29.829 32.694 -2.865 RESID 22 (V): H 8.037 8.037 7.807 0.230 RESID 24 (N): HA 4.717 4.717 4.757 -0.040 RESID 24 (N): CA 58.808 58.808 54.486 4.322 RESID 24 (N): CB 38.171 38.171 38.315 -0.144 RESID 25 (Q): HA 4.646 4.646 4.647 -0.001 RESID 25 (Q): C 175.692 175.692 175.967 -0.275 RESID 25 (Q): CB 29.018 29.018 29.588 -0.570 RESID 26 (G): N 106.368 106.368 108.549 -2.181 RESID 26 (G): C 174.382 174.382 174.002 0.380 RESID 26 (G): CA 45.957 45.957 45.775 0.182 RESID 26 (G): H 8.020 8.020 7.671 0.349 RESID 27 (Y): N 119.082 119.082 119.250 -0.168 RESID 27 (Y): HA 4.433 4.433 5.075 -0.642 RESID 27 (Y): C 174.528 174.528 175.771 -1.243 RESID 27 (Y): CA 58.054 58.054 56.580 1.474 RESID 27 (Y): CB 39.005 39.005 39.829 -0.824 RESID 27 (Y): H 7.845 7.845 8.069 -0.224 RESID 28 (Q): N 120.362 120.362 124.856 -4.494 RESID 28 (Q): HA 4.499 4.499 4.377 0.122 RESID 28 (Q): C 174.625 174.625 175.295 -0.670 RESID 28 (Q): CA 54.380 54.380 55.551 -1.171 RESID 28 (Q): CB 30.455 30.455 28.785 1.670 RESID 28 (Q): H 8.338 8.338 8.931 -0.593 RESID 29 (V): N 123.482 123.482 125.873 -2.391 RESID 29 (V): HA 5.043 5.043 4.452 0.591 RESID 29 (V): C 175.820 175.820 176.148 -0.328 RESID 29 (V): CA 61.488 61.488 62.481 -0.993 RESID 29 (V): CB 32.473 32.473 31.464 1.009 RESID 29 (V): H 8.776 8.776 8.428 0.348 RESID 30 (R): N 127.787 127.787 128.487 -0.700 RESID 30 (R): HA 4.740 4.740 4.616 0.124 RESID 30 (R): C 173.332 173.332 174.632 -1.300 RESID 30 (R): CA 53.788 53.788 53.404 0.384 RESID 30 (R): CB 32.391 32.391 31.873 0.518 RESID 30 (R): H 9.135 9.135 8.604 0.531 RESID 31 (D): N 121.895 121.895 125.628 -3.733 RESID 31 (D): HA 5.210 5.210 5.175 0.035 RESID 31 (D): C 175.282 175.282 175.533 -0.251 RESID 31 (D): CA 53.370 53.370 53.949 -0.579 RESID 31 (D): CB 42.722 42.722 42.106 0.616 RESID 31 (D): H 8.377 8.377 8.618 -0.241 RESID 32 (V): N 120.426 120.426 124.134 -3.708 RESID 32 (V): HA 4.248 4.248 4.375 -0.127 RESID 32 (V): C 174.114 174.114 174.657 -0.543 RESID 32 (V): CA 61.557 61.557 60.627 0.930 RESID 32 (V): CB 33.884 33.884 32.576 1.308 RESID 32 (V): H 8.441 8.441 8.572 -0.131 RESID 33 (N): N 122.700 122.700 123.199 -0.499 RESID 33 (N): HA 4.977 4.977 4.899 0.078 RESID 33 (N): C 174.235 174.235 173.960 0.275 RESID 33 (N): CA 53.396 53.396 53.234 0.162 RESID 33 (N): CB 40.869 40.869 41.100 -0.231 RESID 33 (N): H 9.550 9.550 8.928 0.622 RESID 34 (D): N 114.885 114.885 119.153 -4.268 RESID 34 (D): HA 4.703 4.703 4.949 -0.246 RESID 34 (D): C 175.626 175.626 176.193 -0.567 RESID 34 (D): CA 53.483 53.483 52.486 0.997 RESID 34 (D): CB 42.396 42.396 43.073 -0.677 RESID 34 (D): H 7.616 7.616 7.909 -0.293 RESID 35 (S): N 114.381 114.381 119.889 -5.508 RESID 35 (S): HA 4.046 4.046 4.195 -0.149 RESID 35 (S): C 175.991 175.991 176.115 -0.124 RESID 35 (S): CA 61.446 61.446 61.812 -0.366 RESID 35 (S): CB 62.764 62.764 63.451 -0.687 RESID 35 (S): H 8.869 8.869 8.795 0.074 RESID 36 (D): N 124.695 124.695 121.660 3.035 RESID 36 (D): HA 4.519 4.519 4.478 0.041 RESID 36 (D): C 179.136 179.136 178.266 0.870 RESID 36 (D): CA 57.668 57.668 57.171 0.497 RESID 36 (D): CB 40.284 40.284 41.067 -0.783 RESID 36 (D): H 8.388 8.388 8.070 0.318 RESID 37 (E): N 122.449 122.449 119.609 2.840 RESID 37 (E): HA 4.059 4.059 4.093 -0.034 RESID 37 (E): C 178.698 178.698 178.797 -0.099 RESID 37 (E): CA 59.209 59.209 58.379 0.830 RESID 37 (E): CB 29.721 29.721 29.438 0.283 RESID 37 (E): H 9.009 9.009 8.022 0.987 RESID 38 (L): N 119.580 119.580 121.996 -2.416 RESID 38 (L): HA 3.911 3.911 4.021 -0.110 RESID 38 (L): C 177.649 177.649 178.064 -0.415 RESID 38 (L): CA 59.133 59.133 58.565 0.568 RESID 38 (L): CB 41.069 41.069 41.913 -0.844 RESID 38 (L): H 8.203 8.203 8.114 0.089 RESID 39 (K): N 118.404 118.404 117.904 0.500 RESID 39 (K): HA 3.841 3.841 3.971 -0.130 RESID 39 (K): C 179.577 179.577 179.229 0.348 RESID 39 (K): CA 59.866 59.866 59.457 0.409 RESID 39 (K): CB 32.048 32.048 32.050 -0.002 RESID 39 (K): H 7.829 7.829 7.719 0.110 RESID 40 (K): N 119.271 119.271 119.591 -0.320 RESID 40 (K): HA 4.022 4.022 4.052 -0.030 RESID 40 (K): C 179.577 179.577 179.161 0.416 RESID 40 (K): CA 59.590 59.590 58.964 0.626 RESID 40 (K): CB 32.400 32.400 31.906 0.494 RESID 40 (K): H 7.779 7.779 7.582 0.197 RESID 41 (E): N 119.647 119.647 119.646 0.001 RESID 41 (E): HA 4.263 4.263 4.081 0.182 RESID 41 (E): C 179.504 179.504 179.094 0.410 RESID 41 (E): CA 58.074 58.074 59.021 -0.947 RESID 41 (E): CB 28.246 28.246 29.197 -0.951 RESID 41 (E): H 8.721 8.721 7.734 0.987 RESID 42 (M): N 118.114 118.114 117.008 1.106 RESID 42 (M): HA 4.383 4.383 4.275 0.108 RESID 42 (M): C 179.185 179.185 178.866 0.319 RESID 42 (M): CA 57.054 57.054 56.660 0.394 RESID 42 (M): CB 31.254 31.254 31.116 0.138 RESID 42 (M): H 8.779 8.779 8.028 0.751 RESID 43 (K): N 120.740 120.740 120.278 0.462 RESID 43 (K): HA 4.088 4.088 4.079 0.009 RESID 43 (K): C 178.187 178.187 179.072 -0.885 RESID 43 (K): CA 59.390 59.390 58.783 0.607 RESID 43 (K): CB 31.962 31.962 31.965 -0.003 RESID 43 (K): H 7.499 7.499 7.531 -0.032 RESID 44 (K): N 118.269 118.269 119.735 -1.466 RESID 44 (K): HA 4.061 4.061 4.258 -0.197 RESID 44 (K): C 179.601 179.601 179.519 0.082 RESID 44 (K): CA 59.500 59.500 58.289 1.211 RESID 44 (K): CB 32.070 32.070 32.054 0.016 RESID 44 (K): H 7.445 7.445 7.641 -0.196 RESID 45 (L): N 117.785 117.785 118.361 -0.576 RESID 45 (L): HA 4.148 4.148 4.017 0.131 RESID 45 (L): C 178.357 178.357 179.231 -0.874 RESID 45 (L): CA 57.187 57.187 57.975 -0.788 RESID 45 (L): CB 41.773 41.773 41.368 0.405 RESID 45 (L): H 8.161 8.161 8.577 -0.416 RESID 46 (A): N 118.538 118.538 121.044 -2.506 RESID 46 (A): HA 4.252 4.252 4.576 -0.324 RESID 46 (A): C 178.893 178.893 178.735 0.158 RESID 46 (A): CA 53.672 53.672 53.860 -0.188 RESID 46 (A): CB 18.882 18.882 18.947 -0.065 RESID 46 (A): H 7.637 7.637 7.634 0.003 RESID 47 (E): N 115.492 115.492 117.309 -1.817 RESID 47 (E): HA 4.250 4.250 4.211 0.039 RESID 47 (E): C 176.478 176.478 177.952 -1.474 RESID 47 (E): CA 56.931 56.931 57.944 -1.013 RESID 47 (E): CB 30.417 30.417 30.125 0.292 RESID 47 (E): H 7.713 7.713 7.890 -0.177 RESID 48 (E): N 120.573 120.573 120.812 -0.239 RESID 48 (E): HA 4.373 4.373 4.423 -0.050 RESID 48 (E): C 173.624 173.624 175.327 -1.703 RESID 48 (E): CA 56.021 56.021 54.676 1.345 RESID 48 (E): CB 29.910 29.910 28.204 1.706 RESID 48 (E): H 7.748 7.748 7.763 -0.015 RESID 49 (K): N 124.420 124.420 123.096 1.324 RESID 49 (K): HA 4.318 4.318 4.089 0.229 RESID 49 (K): C 176.843 176.843 175.830 1.013 RESID 49 (K): CA 56.517 56.517 56.257 0.260 RESID 49 (K): CB 32.462 32.462 31.006 1.456 RESID 49 (K): H 8.607 8.607 7.858 0.749 RESID 50 (N): N 117.993 117.993 122.008 -4.015 RESID 50 (N): HA 4.624 4.624 4.703 -0.079 RESID 50 (N): C 176.454 176.454 173.729 2.725 RESID 50 (N): CA 53.555 53.555 52.935 0.620 RESID 50 (N): CB 39.036 39.036 39.917 -0.881 RESID 50 (N): H 8.723 8.723 7.671 1.052 RESID 51 (F): N 120.700 120.700 118.064 2.636 RESID 51 (F): HA 4.758 4.758 4.666 0.092 RESID 51 (F): CA 57.935 57.935 57.831 0.104 RESID 51 (F): CB 38.975 38.975 39.130 -0.155 RESID 51 (F): H 8.341 8.341 8.761 -0.420 RESID 52 (E): HA 4.258 4.258 4.092 0.166 RESID 52 (E): C 173.600 173.600 175.577 -1.977 RESID 52 (E): CA 56.254 56.254 57.024 -0.770 RESID 52 (E): CB 33.459 33.459 30.022 3.437 RESID 53 (K): N 119.964 119.964 126.149 -6.185 RESID 53 (K): HA 4.689 4.689 4.553 0.136 RESID 53 (K): C 174.430 174.430 175.051 -0.621 RESID 53 (K): CA 55.356 55.356 55.047 0.309 RESID 53 (K): CB 31.445 31.445 31.747 -0.302 RESID 53 (K): H 7.962 7.962 8.323 -0.361 RESID 54 (I): N 124.730 124.730 124.198 0.532 RESID 54 (I): HA 4.846 4.846 4.377 0.469 RESID 54 (I): C 173.089 173.089 173.954 -0.865 RESID 54 (I): CA 59.264 59.264 58.895 0.369 RESID 54 (I): CB 41.953 41.953 39.743 2.210 RESID 54 (I): H 8.804 8.804 8.310 0.494 RESID 55 (L): N 130.086 130.086 126.080 4.006 RESID 55 (L): HA 5.641 5.641 5.134 0.507 RESID 55 (L): C 174.430 174.430 175.117 -0.687 RESID 55 (L): CA 53.502 53.502 53.614 -0.112 RESID 55 (L): CB 45.202 45.202 45.364 -0.162 RESID 55 (L): H 9.103 9.103 8.329 0.774 RESID 56 (I): N 125.983 125.983 125.857 0.126 RESID 56 (I): HA 5.057 5.057 4.700 0.357 RESID 56 (I): C 174.089 174.089 174.836 -0.747 RESID 56 (I): CA 59.110 59.110 58.767 0.343 RESID 56 (I): CB 39.823 39.823 38.953 0.870 RESID 56 (I): H 9.182 9.182 8.804 0.378 RESID 57 (I): N 127.241 127.241 128.017 -0.776 RESID 57 (I): HA 4.912 4.912 5.097 -0.185 RESID 57 (I): C 174.869 174.869 175.007 -0.138 RESID 57 (I): CA 59.255 59.255 59.939 -0.684 RESID 57 (I): CB 38.951 38.951 40.722 -1.771 RESID 57 (I): H 8.541 8.541 8.922 -0.381 RESID 58 (S): N 119.270 119.270 121.108 -1.838 RESID 58 (S): HA 5.007 5.007 5.317 -0.310 RESID 58 (S): C 174.211 174.211 174.502 -0.291 RESID 58 (S): CA 56.727 56.727 55.982 0.745 RESID 58 (S): CB 66.615 66.615 65.040 1.575 RESID 58 (S): H 8.810 8.810 8.069 0.741 RESID 59 (N): N 122.382 122.382 125.219 -2.837 RESID 59 (N): HA 4.711 4.711 4.594 0.117 RESID 59 (N): C 174.795 174.795 175.071 -0.276 RESID 59 (N): CA 52.507 52.507 55.778 -3.271 RESID 59 (N): CB 38.962 38.962 39.138 -0.176 RESID 59 (N): H 8.794 8.794 8.366 0.428 RESID 60 (D): N 119.744 119.744 119.314 0.430 RESID 60 (D): HA 4.863 4.863 4.770 0.093 RESID 60 (D): C 176.015 176.015 175.983 0.032 RESID 60 (D): CA 53.097 53.097 52.891 0.206 RESID 60 (D): CB 42.949 42.949 42.263 0.686 RESID 60 (D): H 7.857 7.857 7.478 0.379 RESID 61 (K): N 125.818 125.818 126.481 -0.663 RESID 61 (K): HA 3.722 3.722 4.130 -0.408 RESID 61 (K): C 177.673 177.673 178.122 -0.449 RESID 61 (K): CA 59.632 59.632 58.753 0.879 RESID 61 (K): CB 31.518 31.518 31.895 -0.378 RESID 61 (K): H 8.904 8.904 8.622 0.282 RESID 62 (Q): N 118.918 118.918 120.711 -1.793 RESID 62 (Q): HA 4.105 4.105 4.149 -0.044 RESID 62 (Q): C 178.747 178.747 177.778 0.969 RESID 62 (Q): CA 58.301 58.301 59.178 -0.878 RESID 62 (Q): CB 27.448 27.448 28.490 -1.042 RESID 62 (Q): H 8.434 8.434 8.388 0.046 RESID 63 (L): N 120.071 120.071 120.084 -0.013 RESID 63 (L): HA 4.134 4.134 4.020 0.114 RESID 63 (L): C 178.552 178.552 179.039 -0.487 RESID 63 (L): CA 56.643 56.643 57.477 -0.834 RESID 63 (L): CB 40.894 40.894 41.749 -0.855 RESID 63 (L): H 7.671 7.671 8.106 -0.435 RESID 64 (L): N 117.705 117.705 120.353 -2.648 RESID 64 (L): HA 3.907 3.907 3.945 -0.038 RESID 64 (L): C 172.526 172.526 178.197 -5.671 RESID 64 (L): CA 57.778 57.778 58.471 -0.693 RESID 64 (L): CB 41.350 41.350 41.858 -0.507 RESID 64 (L): H 7.626 7.626 7.827 -0.201 RESID 65 (K): N 118.311 118.311 119.001 -0.690 RESID 65 (K): HA 3.794 3.794 3.889 -0.095 RESID 65 (K): C 178.479 178.479 178.968 -0.489 RESID 65 (K): CA 60.226 60.226 60.024 0.202 RESID 65 (K): CB 32.266 32.266 32.158 0.108 RESID 65 (K): H 8.038 8.038 7.762 0.276 RESID 66 (E): N 119.362 119.362 119.051 0.311 RESID 66 (E): HA 4.026 4.026 4.136 -0.110 RESID 66 (E): C 178.893 178.893 179.171 -0.278 RESID 66 (E): CA 59.119 59.119 58.969 0.150 RESID 66 (E): CB 29.262 29.262 29.209 0.053 RESID 66 (E): H 7.803 7.803 7.946 -0.143 RESID 67 (M): N 118.398 118.398 119.954 -1.556 RESID 67 (M): HA 3.948 3.948 4.072 -0.124 RESID 67 (M): C 177.527 177.527 178.324 -0.797 RESID 67 (M): CA 59.963 59.963 59.392 0.571 RESID 67 (M): CB 33.443 33.443 32.644 0.799 RESID 67 (M): H 8.394 8.394 8.092 0.302 RESID 68 (L): N 118.269 118.269 118.310 -0.041 RESID 68 (L): HA 3.779 3.779 3.785 -0.006 RESID 68 (L): C 178.869 178.869 179.279 -0.410 RESID 68 (L): CA 57.941 57.941 57.422 0.519 RESID 68 (L): CB 40.875 40.875 41.256 -0.381 RESID 68 (L): H 8.471 8.471 8.111 0.360 RESID 69 (E): N 118.681 118.681 119.496 -0.815 RESID 69 (E): HA 4.055 4.055 4.052 0.003 RESID 69 (E): C 179.063 179.063 179.142 -0.079 RESID 69 (E): CA 59.424 59.424 59.413 0.011 RESID 69 (E): CB 29.140 29.140 29.653 -0.513 RESID 69 (E): H 7.627 7.627 7.940 -0.313 RESID 70 (L): N 119.503 119.503 119.977 -0.474 RESID 70 (L): HA 4.161 4.161 4.062 0.099 RESID 70 (L): C 179.699 179.699 179.123 0.576 RESID 70 (L): CA 57.774 57.774 57.461 0.313 RESID 70 (L): CB 41.944 41.944 42.044 -0.100 RESID 70 (L): H 7.717 7.717 7.701 0.016 RESID 71 (I): N 116.791 116.791 118.913 -2.122 RESID 71 (I): HA 3.737 3.737 3.548 0.189 RESID 71 (I): C 178.357 178.357 177.529 0.828 RESID 71 (I): CA 64.242 64.242 64.923 -0.681 RESID 71 (I): CB 37.901 37.901 37.568 0.333 RESID 71 (I): H 8.598 8.598 8.408 0.190 RESID 72 (S): N 116.517 116.517 115.384 1.133 RESID 72 (S): HA 4.365 4.365 4.255 0.110 RESID 72 (S): C 176.845 176.845 175.899 0.946 RESID 72 (S): CA 61.365 61.365 60.815 0.550 RESID 72 (S): CB 62.780 62.780 63.096 -0.316 RESID 72 (S): H 8.023 8.023 7.954 0.069 RESID 73 (K): N 120.731 120.731 119.636 1.095 RESID 73 (K): HA 4.291 4.291 4.141 0.150 RESID 73 (K): C 177.771 177.771 177.419 0.352 RESID 73 (K): CA 57.476 57.476 58.127 -0.651 RESID 73 (K): CB 32.146 32.146 32.633 -0.487 RESID 73 (K): H 7.723 7.723 7.447 0.276 RESID 74 (L): N 117.572 117.572 117.182 0.390 RESID 74 (L): HA 4.227 4.227 4.106 0.121 RESID 74 (L): C 177.332 177.332 177.478 -0.146 RESID 74 (L): CA 55.199 55.199 54.735 0.464 RESID 74 (L): CB 41.486 41.486 42.104 -0.618 RESID 74 (L): H 7.609 7.609 7.227 0.382 RESID 75 (G): N 105.991 105.991 106.692 -0.701 RESID 75 (G): C 174.771 174.771 174.814 -0.043 RESID 75 (G): CA 45.842 45.842 45.868 -0.026 RESID 75 (G): H 7.925 7.925 7.710 0.215 RESID 76 (Y): N 118.452 118.452 118.192 0.260 RESID 76 (Y): HA 4.778 4.778 4.288 0.490 RESID 76 (Y): C 175.234 175.234 175.537 -0.303 RESID 76 (Y): CA 55.504 55.504 56.452 -0.948 RESID 76 (Y): CB 37.962 37.962 38.893 -0.931 RESID 76 (Y): H 7.366 7.366 7.294 0.072 RESID 77 (K): N 122.866 122.866 123.218 -0.352 RESID 77 (K): HA 4.548 4.548 4.357 0.191 RESID 77 (K): C 174.138 174.138 175.126 -0.988 RESID 77 (K): CA 55.070 55.070 55.785 -0.715 RESID 77 (K): CB 32.217 32.217 32.251 -0.034 RESID 77 (K): H 8.290 8.290 8.319 -0.029 RESID 78 (V): N 124.071 124.071 126.241 -2.170 RESID 78 (V): HA 5.166 5.166 4.920 0.246 RESID 78 (V): C 174.162 174.162 174.526 -0.364 RESID 78 (V): CA 60.229 60.229 60.671 -0.442 RESID 78 (V): CB 34.355 34.355 34.159 0.196 RESID 78 (V): H 7.830 7.830 8.336 -0.506 RESID 79 (F): N 126.174 126.174 124.754 1.420 RESID 79 (F): HA 4.567 4.567 4.537 0.030 RESID 79 (F): C 173.357 173.357 174.185 -0.828 RESID 79 (F): CA 55.953 55.953 56.356 -0.403 RESID 79 (F): CB 40.184 40.184 40.229 -0.045 RESID 79 (F): H 8.374 8.374 8.069 0.305 RESID 80 (L): N 123.959 123.959 126.356 -2.397 RESID 80 (L): HA 5.546 5.546 5.290 0.256 RESID 80 (L): C 173.503 173.503 174.709 -1.206 RESID 80 (L): CA 53.998 53.998 53.239 0.759 RESID 80 (L): CB 45.667 45.667 44.769 0.898 RESID 80 (L): H 8.601 8.601 8.408 0.193 RESID 81 (L): N 126.694 126.694 129.346 -2.652 RESID 81 (L): HA 5.269 5.269 5.374 -0.105 RESID 81 (L): C 173.649 173.649 174.610 -0.961 RESID 81 (L): CA 53.064 53.064 53.328 -0.264 RESID 81 (L): CB 45.777 45.777 44.301 1.476 RESID 81 (L): H 9.063 9.063 8.951 0.112 RESID 82 (L): N 124.888 124.888 127.868 -2.980 RESID 82 (L): HA 4.911 4.911 5.003 -0.092 RESID 82 (L): C 174.479 174.479 175.231 -0.752 RESID 82 (L): CA 53.135 53.135 53.916 -0.781 RESID 82 (L): CB 44.222 44.222 43.934 0.288 RESID 82 (L): H 8.864 8.864 9.012 -0.148 RESID 83 (Q): N 122.153 122.153 123.140 -0.987 RESID 83 (Q): HA 5.260 5.260 5.277 -0.017 RESID 83 (Q): C 174.333 174.333 173.986 0.347 RESID 83 (Q): CA 54.586 54.586 54.651 -0.066 RESID 83 (Q): CB 29.870 29.870 32.085 -2.215 RESID 83 (Q): H 8.437 8.437 8.913 -0.476 RESID 84 (D): N 124.451 124.451 126.185 -1.734 RESID 84 (D): HA 4.502 4.502 5.353 -0.851 RESID 84 (D): C 174.308 174.308 175.451 -1.143 RESID 84 (D): CA 54.015 54.015 52.876 1.139 RESID 84 (D): CB 43.771 43.771 44.069 -0.298 RESID 84 (D): H 8.205 8.205 8.182 0.023 RESID 85 (Q): N 120.202 120.202 121.998 -1.796 RESID 85 (Q): HA 4.334 4.334 4.077 0.257 RESID 85 (Q): C 175.431 175.431 176.679 -1.248 RESID 85 (Q): CA 56.595 56.595 58.487 -1.892 RESID 85 (Q): CB 29.334 29.334 29.485 -0.151 RESID 85 (Q): H 8.617 8.617 8.462 0.155 RESID 86 (D): N 120.508 120.508 121.065 -0.557 RESID 86 (D): HA 4.685 4.685 4.712 -0.027 RESID 86 (D): C 175.747 175.747 176.385 -0.638 RESID 86 (D): CA 53.512 53.512 54.207 -0.695 RESID 86 (D): CB 40.957 40.957 40.421 0.536 RESID 86 (D): H 8.691 8.691 8.001 0.690 RESID 87 (E): N 123.604 123.604 123.813 -0.209 RESID 87 (E): HA 4.035 4.035 3.910 0.125 RESID 87 (E): C 177.771 177.771 177.662 0.109 RESID 87 (E): CA 58.522 58.522 60.149 -1.627 RESID 87 (E): CB 29.575 29.575 29.741 -0.165 RESID 87 (E): H 8.642 8.642 8.185 0.457 RESID 88 (N): N 118.838 118.838 116.880 1.958 RESID 88 (N): HA 4.561 4.561 4.422 0.139 RESID 88 (N): C 177.089 177.089 177.266 -0.177 RESID 88 (N): CA 55.642 55.642 56.529 -0.887 RESID 88 (N): CB 38.166 38.166 37.717 0.450 RESID 88 (N): H 8.527 8.527 8.791 -0.264 RESID 89 (E): N 120.947 120.947 119.987 0.960 RESID 89 (E): HA 4.147 4.147 4.242 -0.095 RESID 89 (E): C 178.357 178.357 178.836 -0.479 RESID 89 (E): CA 58.251 58.251 58.193 0.058 RESID 89 (E): CB 29.244 29.244 29.335 -0.091 RESID 89 (E): H 8.221 8.221 7.860 0.361 RESID 90 (L): N 119.582 119.582 122.759 -3.177 RESID 90 (L): HA 4.205 4.205 4.177 0.028 RESID 90 (L): C 177.917 177.917 178.443 -0.526 RESID 90 (L): CA 56.944 56.944 58.000 -1.056 RESID 90 (L): CB 42.456 42.456 42.002 0.454 RESID 90 (L): H 8.047 8.047 8.251 -0.204 RESID 91 (E): N 119.029 119.029 119.388 -0.359 RESID 91 (E): HA 4.073 4.073 4.075 -0.002 RESID 91 (E): C 178.284 178.284 178.689 -0.405 RESID 91 (E): CA 59.129 59.129 59.627 -0.498 RESID 91 (E): CB 28.970 28.970 29.582 -0.612 RESID 91 (E): H 7.940 7.940 8.135 -0.195 RESID 92 (E): N 118.667 118.667 119.372 -0.705 RESID 92 (E): HA 4.032 4.032 4.056 -0.024 RESID 92 (E): C 178.103 178.103 179.226 -1.123 RESID 92 (E): CA 59.252 59.252 59.411 -0.159 RESID 92 (E): CB 28.932 28.932 29.404 -0.472 RESID 92 (E): H 8.088 8.088 7.902 0.186 RESID 93 (F): N 120.118 120.118 119.308 0.810 RESID 93 (F): HA 4.340 4.340 4.352 -0.012 RESID 93 (F): C 176.894 176.894 177.045 -0.151 RESID 93 (F): CA 60.445 60.445 59.622 0.823 RESID 93 (F): CB 38.987 38.987 39.522 -0.535 RESID 93 (F): H 8.103 8.103 8.028 0.075 RESID 94 (K): N 118.941 118.941 120.918 -1.977 RESID 94 (K): HA 3.617 3.617 3.768 -0.151 RESID 94 (K): C 177.600 177.600 178.378 -0.778 RESID 94 (K): CA 60.076 60.076 60.072 0.004 RESID 94 (K): CB 32.465 32.465 32.574 -0.109 RESID 94 (K): H 8.606 8.606 8.069 0.537 RESID 95 (R): N 117.194 117.194 117.002 0.192 RESID 95 (R): HA 4.150 4.150 4.139 0.011 RESID 95 (R): C 179.404 179.404 178.962 0.442 RESID 95 (R): CA 59.103 59.103 58.737 0.366 RESID 95 (R): CB 29.819 29.819 29.701 0.118 RESID 95 (R): H 8.159 8.159 8.132 0.027 RESID 96 (K): N 119.582 119.582 119.892 -0.310 RESID 96 (K): HA 4.065 4.065 4.072 -0.007 RESID 96 (K): C 179.034 179.034 178.914 0.120 RESID 96 (K): CA 58.934 58.934 59.104 -0.170 RESID 96 (K): CB 32.069 32.069 32.185 -0.116 RESID 96 (K): H 7.786 7.786 7.568 0.218 RESID 97 (I): N 118.550 118.550 118.867 -0.317 RESID 97 (I): HA 3.938 3.938 3.813 0.125 RESID 97 (I): C 178.284 178.284 177.749 0.535 RESID 97 (I): CA 62.569 62.569 64.052 -1.482 RESID 97 (I): CB 37.206 37.206 37.905 -0.699 RESID 97 (I): H 7.831 7.831 7.502 0.329 RESID 98 (E): N 121.984 121.984 120.333 1.651 RESID 98 (E): HA 4.336 4.336 4.394 -0.058 RESID 98 (E): C 180.040 180.040 178.385 1.655 RESID 98 (E): CA 58.950 58.950 58.603 0.347 RESID 98 (E): CB 29.435 29.435 29.668 -0.233 RESID 98 (E): H 8.670 8.670 8.273 0.397 RESID 99 (S): N 115.499 115.499 113.951 1.548 RESID 99 (S): HA 4.343 4.343 4.311 0.032 RESID 99 (S): C 174.820 174.820 176.142 -1.322 RESID 99 (S): CA 60.410 60.410 60.281 0.129 RESID 99 (S): CB 62.680 62.680 63.025 -0.345 RESID 99 (S): H 8.099 8.099 7.658 0.441 RESID 100 (Q): N 119.301 119.301 118.189 1.112 RESID 100 (Q): HA 4.310 4.310 4.235 0.075 RESID 100 (Q): C 175.857 175.857 176.094 -0.237 RESID 100 (Q): CA 55.926 55.926 55.574 0.352 RESID 100 (Q): CB 29.212 29.212 29.177 0.035 RESID 100 (Q): H 7.623 7.623 7.586 0.037 RESID 101 (G): N 105.765 105.765 106.990 -1.225 RESID 101 (G): C 173.748 173.748 173.123 0.625 RESID 101 (G): CA 45.203 45.203 44.720 0.483 RESID 101 (G): H 7.945 7.945 7.427 0.518 RESID 102 (Y): N 117.993 117.993 117.448 0.545 RESID 102 (Y): HA 4.672 4.672 4.724 -0.052 RESID 102 (Y): C 174.747 174.747 174.920 -0.173 RESID 102 (Y): CA 56.254 56.254 55.783 0.471 RESID 102 (Y): CB 39.048 39.048 40.499 -1.451 RESID 102 (Y): H 6.890 6.890 7.314 -0.424 RESID 103 (E): N 122.864 122.864 123.817 -0.953 RESID 103 (E): HA 4.507 4.507 4.469 0.038 RESID 103 (E): C 174.162 174.162 175.527 -1.365 RESID 103 (E): CA 56.384 56.384 56.838 -0.454 RESID 103 (E): CB 30.371 30.371 28.861 1.510 RESID 103 (E): H 8.318 8.318 9.007 -0.689 RESID 104 (V): N 124.342 124.342 124.919 -0.577 RESID 104 (V): HA 5.228 5.228 4.920 0.308 RESID 104 (V): C 174.235 174.235 175.964 -1.729 RESID 104 (V): CA 59.280 59.280 61.351 -2.071 RESID 104 (V): CB 34.167 34.167 32.568 1.599 RESID 104 (V): H 8.651 8.651 7.897 0.754 RESID 105 (R): N 124.856 124.856 127.885 -3.029 RESID 105 (R): HA 4.915 4.915 4.807 0.108 RESID 105 (R): C 173.917 173.917 175.471 -1.554 RESID 105 (R): CA 52.465 52.465 53.020 -0.555 RESID 105 (R): CB 32.955 32.955 33.095 -0.140 RESID 105 (R): H 8.705 8.705 9.065 -0.360 RESID 106 (K): N 121.499 121.499 121.755 -0.256 RESID 106 (K): HA 5.578 5.578 5.510 0.068 RESID 106 (K): C 174.820 174.820 176.031 -1.211 RESID 106 (K): CA 53.868 53.868 55.244 -1.376 RESID 106 (K): CB 35.299 35.299 34.587 0.712 RESID 106 (K): H 8.807 8.807 8.501 0.306 RESID 107 (V): N 118.792 118.792 119.539 -0.747 RESID 107 (V): HA 4.615 4.615 4.519 0.096 RESID 107 (V): C 173.332 173.332 174.310 -0.978 RESID 107 (V): CA 60.222 60.222 60.355 -0.133 RESID 107 (V): CB 35.234 35.234 34.393 0.841 RESID 107 (V): H 8.555 8.555 8.253 0.302 RESID 108 (T): N 114.072 114.072 115.006 -0.934 RESID 108 (T): HA 4.781 4.781 4.476 0.305 RESID 108 (T): C 174.625 174.625 174.218 0.407 RESID 108 (T): CA 62.221 62.221 61.376 0.845 RESID 108 (T): CB 69.975 69.975 70.238 -0.263 RESID 108 (T): H 8.604 8.604 8.624 -0.020 RESID 109 (D): N 122.574 122.574 123.634 -1.060 RESID 109 (D): HA 4.738 4.738 4.834 -0.096 RESID 109 (D): C 175.796 175.796 176.577 -0.781 RESID 109 (D): CA 53.849 53.849 54.524 -0.675 RESID 109 (D): CB 43.688 43.688 42.652 1.036 RESID 109 (D): H 8.036 8.036 7.844 0.192 RESID 110 (D): N 122.852 122.852 122.376 0.476 RESID 110 (D): HA 4.095 4.095 4.279 -0.184 RESID 110 (D): C 177.527 177.527 178.177 -0.650 RESID 110 (D): CA 57.388 57.388 58.618 -1.230 RESID 110 (D): CB 40.301 40.301 40.745 -0.444 RESID 110 (D): H 8.696 8.696 8.778 -0.082 RESID 111 (E): N 119.144 119.144 118.900 0.244 RESID 111 (E): HA 3.988 3.988 4.103 -0.115 RESID 111 (E): C 179.942 179.942 178.942 1.000 RESID 111 (E): CA 59.357 59.357 59.070 0.287 RESID 111 (E): CB 28.496 28.496 29.402 -0.906 RESID 111 (E): H 8.213 8.213 8.568 -0.355 RESID 112 (E): N 121.400 121.400 119.904 1.496 RESID 112 (E): HA 3.997 3.997 4.069 -0.072 RESID 112 (E): C 178.430 178.430 178.181 0.249 RESID 112 (E): CA 58.749 58.749 58.845 -0.096 RESID 112 (E): CB 29.194 29.194 29.331 -0.137 RESID 112 (E): H 8.234 8.234 8.464 -0.230 RESID 113 (A): N 120.316 120.316 122.578 -2.262 RESID 113 (A): HA 3.800 3.800 3.951 -0.151 RESID 113 (A): C 178.430 178.430 179.552 -1.122 RESID 113 (A): CA 55.382 55.382 55.393 -0.011 RESID 113 (A): CB 18.602 18.602 18.385 0.217 RESID 113 (A): H 8.118 8.118 7.722 0.396 RESID 114 (L): N 116.901 116.901 117.471 -0.570 RESID 114 (L): HA 3.713 3.713 3.838 -0.125 RESID 114 (L): C 178.431 178.431 179.271 -0.840 RESID 114 (L): CA 57.675 57.675 57.485 0.190 RESID 114 (L): CB 40.936 40.936 41.310 -0.374 RESID 114 (L): H 7.743 7.743 7.602 0.141 RESID 115 (K): N 119.066 119.066 119.450 -0.384 RESID 115 (K): HA 3.800 3.800 3.926 -0.126 RESID 115 (K): C 179.404 179.404 179.061 0.343 RESID 115 (K): CA 59.883 59.883 59.724 0.159 RESID 115 (K): CB 32.178 32.178 32.261 -0.083 RESID 115 (K): H 7.617 7.617 7.656 -0.039 RESID 116 (I): N 120.613 120.613 118.996 1.617 RESID 116 (I): HA 3.460 3.460 3.662 -0.202 RESID 116 (I): C 177.016 177.016 177.965 -0.949 RESID 116 (I): CA 64.122 64.122 62.813 1.309 RESID 116 (I): CB 36.323 36.323 36.418 -0.095 RESID 116 (I): H 8.004 8.004 8.005 -0.001 RESID 117 (V): N 120.234 120.234 121.361 -1.127 RESID 117 (V): HA 3.260 3.260 3.628 -0.368 RESID 117 (V): C 177.746 177.746 177.847 -0.101 RESID 117 (V): CA 67.505 67.505 67.488 0.017 RESID 117 (V): CB 30.753 30.753 31.182 -0.429 RESID 117 (V): H 8.121 8.121 8.039 0.082 RESID 118 (R): N 118.415 118.415 118.619 -0.204 RESID 118 (R): HA 3.893 3.893 3.915 -0.022 RESID 118 (R): C 178.966 178.966 178.831 0.135 RESID 118 (R): CA 60.169 60.169 59.734 0.435 RESID 118 (R): CB 29.702 29.702 29.894 -0.192 RESID 118 (R): H 8.026 8.026 7.665 0.361 RESID 119 (E): N 122.419 122.419 120.140 2.279 RESID 119 (E): HA 4.027 4.027 4.033 -0.006 RESID 119 (E): C 179.429 179.429 178.939 0.490 RESID 119 (E): CA 59.530 59.530 59.114 0.416 RESID 119 (E): CB 28.961 28.961 29.052 -0.090 RESID 119 (E): H 7.918 7.918 7.889 0.029 RESID 120 (F): N 119.597 119.597 119.517 0.080 RESID 120 (F): HA 4.022 4.022 3.928 0.094 RESID 120 (F): C 177.698 177.698 178.095 -0.397 RESID 120 (F): CA 56.868 56.868 60.161 -3.293 RESID 120 (F): CB 36.753 36.753 38.122 -1.369 RESID 120 (F): H 8.826 8.826 8.074 0.752 RESID 121 (M): N 116.596 116.596 117.978 -1.382 RESID 121 (M): HA 3.931 3.931 4.270 -0.339 RESID 121 (M): C 179.577 179.577 178.928 0.649 RESID 121 (M): CA 59.785 59.785 58.491 1.294 RESID 121 (M): CB 33.643 33.643 32.467 1.176 RESID 121 (M): H 8.317 8.317 8.415 -0.098 RESID 122 (Q): N 120.565 120.565 120.654 -0.089 RESID 122 (Q): HA 4.135 4.135 3.983 0.152 RESID 122 (Q): C 178.893 178.893 178.021 0.872 RESID 122 (Q): CA 58.745 58.745 59.330 -0.585 RESID 122 (Q): CB 28.020 28.020 28.694 -0.674 RESID 122 (Q): H 8.054 8.054 8.185 -0.131 RESID 123 (K): N 121.605 121.605 119.703 1.902 RESID 123 (K): HA 4.025 4.025 4.064 -0.039 RESID 123 (K): C 179.307 179.307 179.026 0.281 RESID 123 (K): CA 59.243 59.243 59.133 0.111 RESID 123 (K): CB 32.306 32.306 32.275 0.031 RESID 123 (K): H 8.400 8.400 7.984 0.416 RESID 124 (A): N 121.873 121.873 120.811 1.062 RESID 124 (A): HA 4.144 4.144 4.363 -0.219 RESID 124 (A): C 179.112 179.112 179.886 -0.774 RESID 124 (A): CA 54.652 54.652 54.824 -0.172 RESID 124 (A): CB 18.934 18.934 18.274 0.660 RESID 124 (A): H 8.601 8.601 8.055 0.546 RESID 125 (G): N 104.755 104.755 105.517 -0.762 RESID 125 (G): C 175.553 175.553 175.585 -0.032 RESID 125 (G): CA 46.291 46.291 46.565 -0.274 RESID 125 (G): H 7.949 7.949 7.933 0.016 RESID 126 (S): N 116.080 116.080 115.691 0.389 RESID 126 (S): HA 4.447 4.447 4.516 -0.069 RESID 126 (S): C 175.504 175.504 177.061 -1.557 RESID 126 (S): CA 59.965 59.965 60.487 -0.522 RESID 126 (S): CB 63.460 63.460 63.502 -0.042 RESID 126 (S): H 7.861 7.861 7.642 0.219 RESID 127 (L): N 122.372 122.372 122.106 0.266 RESID 127 (L): HA 4.282 4.282 4.520 -0.238 RESID 127 (L): C 177.990 177.990 178.089 -0.099 RESID 127 (L): CA 56.217 56.217 56.486 -0.269 RESID 127 (L): CB 42.073 42.073 42.437 -0.364 RESID 127 (L): H 7.882 7.882 7.908 -0.026 RESID 128 (E): N 119.775 119.775 117.139 2.636 RESID 128 (E): HA 3.908 3.908 4.144 -0.236 RESID 128 (E): CA 57.611 57.611 56.956 0.655 RESID 128 (E): CB 29.830 29.830 29.780 0.050 RESID 128 (E): H 8.084 8.084 7.778 0.306 RESID 131 (H): N 125.272 125.272 117.561 7.711 RESID 131 (H): H 8.059 8.059 7.730 0.329 N HA C CA CB H RESID 4 (L): -0.289 0.048 -1.657 0.125 1.613 0.151 RESID 5 (I): -1.841 0.295 -1.626 1.097 2.914 0.116 RESID 6 (L): -1.338 0.091 -0.210 -0.216 1.058 1.088 RESID 7 (I): -5.268 0.176 -0.243 -1.877 -1.325 -0.055 RESID 8 (N): -0.345 0.645 2.882 -0.846 1.052 -0.042 RESID 9 (T): -1.813 -0.390 -4.975 1.116 -3.627 -0.426 RESID 10 (N): -0.393 0.388 -0.642 -3.193 0.341 0.096 RESID 11 (N): 1.563 -0.176 -0.275 0.190 -0.423 0.617 RESID 12 (D): 2.631 -0.020 0.590 0.118 0.225 -0.267 RESID 13 (E): -0.997 0.002 0.526 -0.085 -0.563 -0.159 RESID 14 (L): 2.905 -0.148 -0.635 0.689 -0.724 0.091 RESID 15 (I): -0.492 -0.294 -0.693 0.907 -0.081 0.913 RESID 16 (K): -0.992 -0.172 0.484 0.828 0.163 -0.020 RESID 17 (K): -0.861 -0.119 0.325 0.576 0.580 0.119 RESID 18 (I): 0.308 -0.266 -0.596 0.419 -0.103 0.490 RESID 19 (K): -1.292 -0.190 -1.068 0.601 0.205 0.753 RESID 20 (K): -1.557 -0.014 -0.450 -0.243 0.273 -0.135 RESID 21 (E): 0.401 -0.111 0.453 -0.066 -0.120 -0.232 RESID 22 (V): -2.774 -0.373 ----- 0.512 -2.865 0.230 RESID 24 (N): ----- -0.040 ----- 4.322 -0.144 ----- RESID 25 (Q): ----- -0.001 -0.275 ----- -0.570 ----- RESID 26 (G): -2.181 ----- 0.380 0.182 ----- 0.349 RESID 27 (Y): -0.168 -0.642 -1.243 1.474 -0.824 -0.224 RESID 28 (Q): -4.494 0.122 -0.670 -1.171 1.670 -0.593 RESID 29 (V): -2.391 0.591 -0.328 -0.993 1.009 0.348 RESID 30 (R): -0.700 0.124 -1.300 0.384 0.518 0.531 RESID 31 (D): -3.733 0.035 -0.251 -0.579 0.616 -0.241 RESID 32 (V): -3.708 -0.127 -0.543 0.930 1.308 -0.131 RESID 33 (N): -0.499 0.078 0.275 0.162 -0.231 0.622 RESID 34 (D): -4.268 -0.246 -0.567 0.997 -0.677 -0.293 RESID 35 (S): -5.508 -0.149 -0.124 -0.366 -0.687 0.074 RESID 36 (D): 3.035 0.041 0.870 0.497 -0.783 0.318 RESID 37 (E): 2.840 -0.034 -0.099 0.830 0.283 0.987 RESID 38 (L): -2.416 -0.110 -0.415 0.568 -0.844 0.089 RESID 39 (K): 0.500 -0.130 0.348 0.409 -0.002 0.110 RESID 40 (K): -0.320 -0.030 0.416 0.626 0.494 0.197 RESID 41 (E): 0.001 0.182 0.410 -0.947 -0.951 0.987 RESID 42 (M): 1.106 0.108 0.319 0.394 0.138 0.751 RESID 43 (K): 0.462 0.009 -0.885 0.607 -0.003 -0.032 RESID 44 (K): -1.466 -0.197 0.082 1.211 0.016 -0.196 RESID 45 (L): -0.576 0.131 -0.874 -0.788 0.405 -0.416 RESID 46 (A): -2.506 -0.324 0.158 -0.188 -0.065 0.003 RESID 47 (E): -1.817 0.039 -1.474 -1.013 0.292 -0.177 RESID 48 (E): -0.239 -0.050 -1.703 1.345 1.706 -0.015 RESID 49 (K): 1.324 0.229 1.013 0.260 1.456 0.749 RESID 50 (N): -4.015 -0.079 2.725 0.620 -0.881 1.052 RESID 51 (F): 2.636 0.092 ----- 0.104 -0.155 -0.420 RESID 52 (E): ----- 0.166 -1.977 -0.770 3.437 ----- RESID 53 (K): -6.185 0.136 -0.621 0.309 -0.302 -0.361 RESID 54 (I): 0.532 0.469 -0.865 0.369 2.210 0.494 RESID 55 (L): 4.006 0.507 -0.687 -0.112 -0.162 0.774 RESID 56 (I): 0.126 0.357 -0.747 0.343 0.870 0.378 RESID 57 (I): -0.776 -0.185 -0.138 -0.684 -1.771 -0.381 RESID 58 (S): -1.838 -0.310 -0.291 0.745 1.575 0.741 RESID 59 (N): -2.837 0.117 -0.276 -3.271 -0.176 0.428 RESID 60 (D): 0.430 0.093 0.032 0.206 0.686 0.379 RESID 61 (K): -0.663 -0.408 -0.449 0.879 -0.378 0.282 RESID 62 (Q): -1.793 -0.044 0.969 -0.878 -1.042 0.046 RESID 63 (L): -0.013 0.114 -0.487 -0.834 -0.855 -0.435 RESID 64 (L): -2.648 -0.038 -5.671 -0.693 -0.507 -0.201 RESID 65 (K): -0.690 -0.095 -0.489 0.202 0.108 0.276 RESID 66 (E): 0.311 -0.110 -0.278 0.150 0.053 -0.143 RESID 67 (M): -1.556 -0.124 -0.797 0.571 0.799 0.302 RESID 68 (L): -0.041 -0.006 -0.410 0.519 -0.381 0.360 RESID 69 (E): -0.815 0.003 -0.079 0.011 -0.513 -0.313 RESID 70 (L): -0.474 0.099 0.576 0.313 -0.100 0.016 RESID 71 (I): -2.122 0.189 0.828 -0.681 0.333 0.190 RESID 72 (S): 1.133 0.110 0.946 0.550 -0.316 0.069 RESID 73 (K): 1.095 0.150 0.352 -0.651 -0.487 0.276 RESID 74 (L): 0.390 0.121 -0.146 0.464 -0.618 0.382 RESID 75 (G): -0.701 ----- -0.043 -0.026 ----- 0.215 RESID 76 (Y): 0.260 0.490 -0.303 -0.948 -0.931 0.072 RESID 77 (K): -0.352 0.191 -0.988 -0.715 -0.034 -0.029 RESID 78 (V): -2.170 0.246 -0.364 -0.442 0.196 -0.506 RESID 79 (F): 1.420 0.030 -0.828 -0.403 -0.045 0.305 RESID 80 (L): -2.397 0.256 -1.206 0.759 0.898 0.193 RESID 81 (L): -2.652 -0.105 -0.961 -0.264 1.476 0.112 RESID 82 (L): -2.980 -0.092 -0.752 -0.781 0.288 -0.148 RESID 83 (Q): -0.987 -0.017 0.347 -0.066 -2.215 -0.476 RESID 84 (D): -1.734 -0.851 -1.143 1.139 -0.298 0.023 RESID 85 (Q): -1.796 0.257 -1.248 -1.892 -0.151 0.155 RESID 86 (D): -0.557 -0.027 -0.638 -0.695 0.536 0.690 RESID 87 (E): -0.209 0.125 0.109 -1.627 -0.165 0.457 RESID 88 (N): 1.958 0.139 -0.177 -0.887 0.450 -0.264 RESID 89 (E): 0.960 -0.095 -0.479 0.058 -0.091 0.361 RESID 90 (L): -3.177 0.028 -0.526 -1.056 0.454 -0.204 RESID 91 (E): -0.359 -0.002 -0.405 -0.498 -0.612 -0.195 RESID 92 (E): -0.705 -0.024 -1.123 -0.159 -0.472 0.186 RESID 93 (F): 0.810 -0.012 -0.151 0.823 -0.535 0.075 RESID 94 (K): -1.977 -0.151 -0.778 0.004 -0.109 0.537 RESID 95 (R): 0.192 0.011 0.442 0.366 0.118 0.027 RESID 96 (K): -0.310 -0.007 0.120 -0.170 -0.116 0.218 RESID 97 (I): -0.317 0.125 0.535 -1.482 -0.699 0.329 RESID 98 (E): 1.651 -0.058 1.655 0.347 -0.233 0.397 RESID 99 (S): 1.548 0.032 -1.322 0.129 -0.345 0.441 RESID 100 (Q): 1.112 0.075 -0.237 0.352 0.035 0.037 RESID 101 (G): -1.225 ----- 0.625 0.483 ----- 0.518 RESID 102 (Y): 0.545 -0.052 -0.173 0.471 -1.451 -0.424 RESID 103 (E): -0.953 0.038 -1.365 -0.454 1.510 -0.689 RESID 104 (V): -0.577 0.308 -1.729 -2.071 1.599 0.754 RESID 105 (R): -3.029 0.108 -1.554 -0.555 -0.140 -0.360 RESID 106 (K): -0.256 0.068 -1.211 -1.376 0.712 0.306 RESID 107 (V): -0.747 0.096 -0.978 -0.133 0.841 0.302 RESID 108 (T): -0.934 0.305 0.407 0.845 -0.263 -0.020 RESID 109 (D): -1.060 -0.096 -0.781 -0.675 1.036 0.192 RESID 110 (D): 0.476 -0.184 -0.650 -1.230 -0.444 -0.082 RESID 111 (E): 0.244 -0.115 1.000 0.287 -0.906 -0.355 RESID 112 (E): 1.496 -0.072 0.249 -0.096 -0.137 -0.230 RESID 113 (A): -2.262 -0.151 -1.122 -0.011 0.217 0.396 RESID 114 (L): -0.570 -0.125 -0.840 0.190 -0.374 0.141 RESID 115 (K): -0.384 -0.126 0.343 0.159 -0.083 -0.039 RESID 116 (I): 1.617 -0.202 -0.949 1.309 -0.095 -0.001 RESID 117 (V): -1.127 -0.368 -0.101 0.017 -0.429 0.082 RESID 118 (R): -0.204 -0.022 0.135 0.435 -0.192 0.361 RESID 119 (E): 2.279 -0.006 0.490 0.416 -0.090 0.029 RESID 120 (F): 0.080 0.094 -0.397 -3.293 -1.369 0.752 RESID 121 (M): -1.382 -0.339 0.649 1.294 1.176 -0.098 RESID 122 (Q): -0.089 0.152 0.872 -0.585 -0.674 -0.131 RESID 123 (K): 1.902 -0.039 0.281 0.111 0.031 0.416 RESID 124 (A): 1.062 -0.219 -0.774 -0.172 0.660 0.546 RESID 125 (G): -0.762 ----- -0.032 -0.274 ----- 0.016 RESID 126 (S): 0.389 -0.069 -1.557 -0.522 -0.042 0.219 RESID 127 (L): 0.266 -0.238 -0.099 -0.269 -0.364 -0.026 RESID 128 (E): 2.636 -0.236 ----- 0.655 0.050 0.306 RESID 131 (H): 7.711 ----- ----- ----- ----- 0.329 DATA CS_STAT_INFO N RMS: 2.018 ppm Count: 122 Average Difference: 0.527 +/- 1.956 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 129 Average Difference: -0.016 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 1.096 ppm Count: 121 Average Difference: 0.360 +/- 1.040 ppm DATA CS_STAT_INFO CA RMS: 0.962 ppm Count: 124 Average Difference: 0.049 +/- 0.965 ppm DATA CS_STAT_INFO CB RMS: 0.953 ppm Count: 121 Average Difference: -0.027 +/- 0.957 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 123 Average Difference: -0.141 +/- 0.372 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (I): HA 4.826 4.826 4.644 0.182 RESID 3 (I): C 173.405 173.405 174.883 -1.478 RESID 3 (I): CA 59.556 59.556 59.018 0.538 RESID 3 (I): CB 40.508 40.508 36.862 3.646 RESID 3 (I): H 8.444 8.444 8.146 0.298 RESID 4 (L): N 127.785 127.785 129.090 -1.305 RESID 4 (L): HA 5.459 5.459 5.355 0.104 RESID 4 (L): C 174.832 174.832 176.514 -1.682 RESID 4 (L): CA 53.341 53.341 53.265 0.076 RESID 4 (L): CB 45.313 45.313 43.389 1.924 RESID 4 (L): H 9.081 9.081 8.735 0.346 RESID 5 (I): N 123.010 123.010 125.039 -2.029 RESID 5 (I): HA 4.833 4.833 4.522 0.311 RESID 5 (I): C 173.357 173.357 175.059 -1.702 RESID 5 (I): CA 60.544 60.544 59.205 1.339 RESID 5 (I): CB 39.532 39.532 36.301 3.231 RESID 5 (I): H 8.765 8.765 8.595 0.170 RESID 6 (L): N 129.320 129.320 130.332 -1.012 RESID 6 (L): HA 5.346 5.346 4.988 0.358 RESID 6 (L): C 174.795 174.795 175.224 -0.429 RESID 6 (L): CA 53.000 53.000 53.584 -0.584 RESID 6 (L): CB 44.528 44.528 43.208 1.320 RESID 6 (L): H 9.235 9.235 8.343 0.892 RESID 7 (I): N 120.746 120.746 125.007 -4.261 RESID 7 (I): HA 5.181 5.181 4.803 0.378 RESID 7 (I): C 173.819 173.819 173.756 0.063 RESID 7 (I): CA 58.215 58.215 60.283 -2.068 RESID 7 (I): CB 40.154 40.154 41.926 -1.772 RESID 7 (I): H 8.931 8.931 9.065 -0.134 RESID 8 (N): N 125.539 125.539 125.115 0.424 RESID 8 (N): HA 5.902 5.902 5.450 0.452 RESID 8 (N): C 176.478 176.478 173.594 2.884 RESID 8 (N): CA 51.104 51.104 52.014 -0.910 RESID 8 (N): CB 42.582 42.582 41.687 0.895 RESID 8 (N): H 8.634 8.634 8.800 -0.166 RESID 9 (T): N 118.493 118.493 119.390 -0.897 RESID 9 (T): HA 4.739 4.739 4.774 -0.035 RESID 9 (T): C 170.114 170.114 174.677 -4.563 RESID 9 (T): CA 60.689 60.689 60.531 0.158 RESID 9 (T): CB 67.766 67.766 71.022 -3.256 RESID 9 (T): H 8.044 8.044 8.122 -0.078 RESID 10 (N): N 123.266 123.266 127.010 -3.744 RESID 10 (N): HA 4.967 4.967 4.602 0.365 RESID 10 (N): C 174.601 174.601 175.003 -0.402 RESID 10 (N): CA 51.844 51.844 54.115 -2.271 RESID 10 (N): CB 39.316 39.316 39.019 0.297 RESID 10 (N): H 8.440 8.440 8.934 -0.494 RESID 11 (N): N 120.920 120.920 118.250 2.670 RESID 11 (N): HA 4.693 4.693 4.745 -0.052 RESID 11 (N): C 174.333 174.333 175.467 -1.134 RESID 11 (N): CA 52.436 52.436 52.515 -0.079 RESID 11 (N): CB 38.349 38.349 39.790 -1.441 RESID 11 (N): H 8.366 8.366 7.434 0.932 RESID 12 (D): N 126.315 126.315 127.239 -0.924 RESID 12 (D): HA 4.273 4.273 4.317 -0.044 RESID 12 (D): C 178.089 178.089 177.393 0.696 RESID 12 (D): CA 57.608 57.608 57.055 0.553 RESID 12 (D): CB 41.161 41.161 41.233 -0.071 RESID 12 (D): H 8.586 8.586 8.988 -0.402 RESID 13 (E): N 119.325 119.325 119.524 -0.199 RESID 13 (E): HA 4.026 4.026 3.998 0.028 RESID 13 (E): C 178.893 178.893 179.029 -0.136 RESID 13 (E): CA 59.006 59.006 59.095 -0.089 RESID 13 (E): CB 28.709 28.709 29.575 -0.865 RESID 13 (E): H 8.289 8.289 7.828 0.461 RESID 14 (L): N 121.683 121.683 119.082 2.601 RESID 14 (L): HA 3.985 3.985 4.130 -0.145 RESID 14 (L): C 178.309 178.309 179.002 -0.693 RESID 14 (L): CA 57.261 57.261 56.758 0.503 RESID 14 (L): CB 40.105 40.105 40.940 -0.835 RESID 14 (L): H 7.577 7.577 7.517 0.060 RESID 15 (I): N 119.483 119.483 119.981 -0.498 RESID 15 (I): HA 3.219 3.219 3.509 -0.290 RESID 15 (I): C 177.138 177.138 177.856 -0.718 RESID 15 (I): CA 66.590 66.590 65.842 0.748 RESID 15 (I): CB 37.424 37.424 37.502 -0.078 RESID 15 (I): H 8.238 8.238 7.548 0.690 RESID 16 (K): N 117.596 117.596 118.411 -0.815 RESID 16 (K): HA 3.843 3.843 4.072 -0.229 RESID 16 (K): C 179.577 179.577 179.007 0.570 RESID 16 (K): CA 60.169 60.169 59.151 1.018 RESID 16 (K): CB 32.164 32.164 32.066 0.098 RESID 16 (K): H 7.604 7.604 7.703 -0.099 RESID 17 (K): N 118.832 118.832 120.454 -1.622 RESID 17 (K): HA 3.992 3.992 4.063 -0.071 RESID 17 (K): C 179.380 179.380 178.926 0.454 RESID 17 (K): CA 59.840 59.840 59.672 0.168 RESID 17 (K): CB 33.065 33.065 32.468 0.597 RESID 17 (K): H 7.583 7.583 7.677 -0.094 RESID 18 (I): N 120.961 120.961 120.127 0.834 RESID 18 (I): HA 3.372 3.372 3.606 -0.234 RESID 18 (I): C 176.967 176.967 177.760 -0.793 RESID 18 (I): CA 65.474 65.474 65.133 0.341 RESID 18 (I): CB 37.556 37.556 37.655 -0.099 RESID 18 (I): H 8.785 8.785 8.172 0.613 RESID 19 (K): N 118.324 118.324 118.865 -0.541 RESID 19 (K): HA 3.680 3.680 3.882 -0.202 RESID 19 (K): C 177.746 177.746 178.974 -1.228 RESID 19 (K): CA 60.853 60.853 59.965 0.888 RESID 19 (K): CB 32.326 32.326 32.155 0.171 RESID 19 (K): H 8.532 8.532 7.836 0.696 RESID 20 (K): N 116.284 116.284 118.467 -2.183 RESID 20 (K): HA 4.087 4.087 4.158 -0.071 RESID 20 (K): C 178.406 178.406 179.108 -0.702 RESID 20 (K): CA 58.539 58.539 58.340 0.200 RESID 20 (K): CB 31.981 31.981 31.991 -0.010 RESID 20 (K): H 7.303 7.303 7.397 -0.094 RESID 21 (E): N 118.488 118.488 119.085 -0.597 RESID 21 (E): HA 3.963 3.963 4.049 -0.086 RESID 21 (E): C 179.088 179.088 178.884 0.204 RESID 21 (E): CA 58.894 58.894 59.311 -0.417 RESID 21 (E): CB 29.434 29.434 29.591 -0.157 RESID 21 (E): H 7.665 7.665 7.979 -0.314 RESID 22 (V): N 109.032 109.032 111.839 -2.807 RESID 22 (V): HA 4.132 4.132 4.408 -0.276 RESID 22 (V): CA 62.799 62.799 63.466 -0.667 RESID 22 (V): CB 29.829 29.829 32.730 -2.901 RESID 22 (V): H 8.037 8.037 7.736 0.301 RESID 24 (N): HA 4.717 4.717 4.549 0.168 RESID 24 (N): CA 58.808 58.808 55.621 3.187 RESID 24 (N): CB 38.171 38.171 37.982 0.189 RESID 25 (Q): HA 4.646 4.646 4.558 0.088 RESID 25 (Q): C 175.692 175.692 176.376 -0.684 RESID 25 (Q): CB 29.018 29.018 28.199 0.819 RESID 26 (G): N 106.368 106.368 107.221 -0.853 RESID 26 (G): C 174.382 174.382 174.335 0.047 RESID 26 (G): CA 45.957 45.957 45.834 0.123 RESID 26 (G): H 8.020 8.020 7.697 0.323 RESID 27 (Y): N 119.082 119.082 120.345 -1.263 RESID 27 (Y): HA 4.433 4.433 4.758 -0.325 RESID 27 (Y): C 174.528 174.528 175.700 -1.172 RESID 27 (Y): CA 58.054 58.054 57.808 0.246 RESID 27 (Y): CB 39.005 39.005 37.980 1.025 RESID 27 (Y): H 7.845 7.845 8.122 -0.277 RESID 28 (Q): N 120.362 120.362 124.567 -4.205 RESID 28 (Q): HA 4.499 4.499 4.279 0.220 RESID 28 (Q): C 174.625 174.625 175.623 -0.998 RESID 28 (Q): CA 54.380 54.380 55.608 -1.228 RESID 28 (Q): CB 30.455 30.455 28.331 2.124 RESID 28 (Q): H 8.338 8.338 8.267 0.071 RESID 29 (V): N 123.482 123.482 125.849 -2.367 RESID 29 (V): HA 5.043 5.043 4.479 0.564 RESID 29 (V): C 175.820 175.820 176.021 -0.201 RESID 29 (V): CA 61.488 61.488 62.257 -0.769 RESID 29 (V): CB 32.473 32.473 32.321 0.152 RESID 29 (V): H 8.776 8.776 8.314 0.462 RESID 30 (R): N 127.787 127.787 128.334 -0.547 RESID 30 (R): HA 4.740 4.740 4.702 0.038 RESID 30 (R): C 173.332 173.332 174.517 -1.185 RESID 30 (R): CA 53.788 53.788 53.031 0.757 RESID 30 (R): CB 32.391 32.391 31.149 1.242 RESID 30 (R): H 9.135 9.135 8.804 0.331 RESID 31 (D): N 121.895 121.895 122.641 -0.746 RESID 31 (D): HA 5.210 5.210 5.424 -0.214 RESID 31 (D): C 175.282 175.282 175.353 -0.071 RESID 31 (D): CA 53.370 53.370 52.562 0.808 RESID 31 (D): CB 42.722 42.722 42.623 0.099 RESID 31 (D): H 8.377 8.377 8.543 -0.166 RESID 32 (V): N 120.426 120.426 121.953 -1.527 RESID 32 (V): HA 4.248 4.248 4.278 -0.030 RESID 32 (V): C 174.114 174.114 174.835 -0.721 RESID 32 (V): CA 61.557 61.557 61.644 -0.087 RESID 32 (V): CB 33.884 33.884 35.210 -1.326 RESID 32 (V): H 8.441 8.441 8.734 -0.293 RESID 33 (N): N 122.700 122.700 123.087 -0.387 RESID 33 (N): HA 4.977 4.977 4.909 0.068 RESID 33 (N): C 174.235 174.235 173.793 0.442 RESID 33 (N): CA 53.396 53.396 53.196 0.201 RESID 33 (N): CB 40.869 40.869 40.106 0.763 RESID 33 (N): H 9.550 9.550 8.859 0.691 RESID 34 (D): N 114.885 114.885 119.094 -4.209 RESID 34 (D): HA 4.703 4.703 4.852 -0.149 RESID 34 (D): C 175.626 175.626 176.610 -0.984 RESID 34 (D): CA 53.483 53.483 52.571 0.912 RESID 34 (D): CB 42.396 42.396 42.801 -0.405 RESID 34 (D): H 7.616 7.616 8.003 -0.387 RESID 35 (S): N 114.381 114.381 119.387 -5.006 RESID 35 (S): HA 4.046 4.046 4.129 -0.083 RESID 35 (S): C 175.991 175.991 176.231 -0.240 RESID 35 (S): CA 61.446 61.446 61.650 -0.204 RESID 35 (S): CB 62.764 62.764 63.368 -0.605 RESID 35 (S): H 8.869 8.869 8.745 0.124 RESID 36 (D): N 124.695 124.695 122.233 2.462 RESID 36 (D): HA 4.519 4.519 4.522 -0.003 RESID 36 (D): C 179.136 179.136 178.543 0.593 RESID 36 (D): CA 57.668 57.668 57.231 0.437 RESID 36 (D): CB 40.284 40.284 40.662 -0.378 RESID 36 (D): H 8.388 8.388 8.174 0.214 RESID 37 (E): N 122.449 122.449 119.841 2.608 RESID 37 (E): HA 4.059 4.059 4.116 -0.057 RESID 37 (E): C 178.698 178.698 178.807 -0.109 RESID 37 (E): CA 59.209 59.209 58.486 0.723 RESID 37 (E): CB 29.721 29.721 29.286 0.435 RESID 37 (E): H 9.009 9.009 7.785 1.224 RESID 38 (L): N 119.580 119.580 121.872 -2.292 RESID 38 (L): HA 3.911 3.911 4.012 -0.101 RESID 38 (L): C 177.649 177.649 178.510 -0.861 RESID 38 (L): CA 59.133 59.133 58.473 0.660 RESID 38 (L): CB 41.069 41.069 41.961 -0.891 RESID 38 (L): H 8.203 8.203 8.054 0.149 RESID 39 (K): N 118.404 118.404 118.837 -0.433 RESID 39 (K): HA 3.841 3.841 3.958 -0.117 RESID 39 (K): C 179.577 179.577 179.130 0.447 RESID 39 (K): CA 59.866 59.866 59.777 0.089 RESID 39 (K): CB 32.048 32.048 32.152 -0.104 RESID 39 (K): H 7.829 7.829 7.750 0.079 RESID 40 (K): N 119.271 119.271 119.303 -0.032 RESID 40 (K): HA 4.022 4.022 4.040 -0.018 RESID 40 (K): C 179.577 179.577 179.159 0.418 RESID 40 (K): CA 59.590 59.590 58.883 0.707 RESID 40 (K): CB 32.400 32.400 31.851 0.549 RESID 40 (K): H 7.779 7.779 7.897 -0.118 RESID 41 (E): N 119.647 119.647 119.043 0.604 RESID 41 (E): HA 4.263 4.263 4.132 0.131 RESID 41 (E): C 179.504 179.504 179.103 0.401 RESID 41 (E): CA 58.074 58.074 58.649 -0.575 RESID 41 (E): CB 28.246 28.246 29.249 -1.003 RESID 41 (E): H 8.721 8.721 7.958 0.763 RESID 42 (M): N 118.114 118.114 118.921 -0.807 RESID 42 (M): HA 4.383 4.383 4.264 0.119 RESID 42 (M): C 179.185 179.185 178.622 0.563 RESID 42 (M): CA 57.054 57.054 57.307 -0.253 RESID 42 (M): CB 31.254 31.254 31.778 -0.524 RESID 42 (M): H 8.779 8.779 7.954 0.825 RESID 43 (K): N 120.740 120.740 119.640 1.100 RESID 43 (K): HA 4.088 4.088 4.025 0.063 RESID 43 (K): C 178.187 178.187 179.171 -0.984 RESID 43 (K): CA 59.390 59.390 59.174 0.216 RESID 43 (K): CB 31.962 31.962 31.852 0.110 RESID 43 (K): H 7.499 7.499 7.969 -0.470 RESID 44 (K): N 118.269 118.269 119.543 -1.274 RESID 44 (K): HA 4.061 4.061 4.146 -0.085 RESID 44 (K): C 179.601 179.601 179.342 0.259 RESID 44 (K): CA 59.500 59.500 58.309 1.191 RESID 44 (K): CB 32.070 32.070 32.003 0.067 RESID 44 (K): H 7.445 7.445 7.492 -0.047 RESID 45 (L): N 117.785 117.785 119.114 -1.329 RESID 45 (L): HA 4.148 4.148 4.013 0.135 RESID 45 (L): C 178.357 178.357 178.733 -0.376 RESID 45 (L): CA 57.187 57.187 57.669 -0.482 RESID 45 (L): CB 41.773 41.773 41.583 0.190 RESID 45 (L): H 8.161 8.161 7.982 0.179 RESID 46 (A): N 118.538 118.538 120.734 -2.196 RESID 46 (A): HA 4.252 4.252 4.243 0.009 RESID 46 (A): C 178.893 178.893 180.167 -1.274 RESID 46 (A): CA 53.672 53.672 54.391 -0.719 RESID 46 (A): CB 18.882 18.882 18.863 0.019 RESID 46 (A): H 7.637 7.637 7.630 0.007 RESID 47 (E): N 115.492 115.492 117.385 -1.893 RESID 47 (E): HA 4.250 4.250 4.212 0.038 RESID 47 (E): C 176.478 176.478 177.639 -1.161 RESID 47 (E): CA 56.931 56.931 58.163 -1.232 RESID 47 (E): CB 30.417 30.417 30.244 0.173 RESID 47 (E): H 7.713 7.713 8.161 -0.448 RESID 48 (E): N 120.573 120.573 119.664 0.909 RESID 48 (E): HA 4.373 4.373 4.565 -0.192 RESID 48 (E): C 173.624 173.624 174.377 -0.753 RESID 48 (E): CA 56.021 56.021 54.871 1.150 RESID 48 (E): CB 29.910 29.910 30.020 -0.110 RESID 48 (E): H 7.748 7.748 7.740 0.008 RESID 49 (K): N 124.420 124.420 123.777 0.643 RESID 49 (K): HA 4.318 4.318 4.357 -0.039 RESID 49 (K): C 176.843 176.843 175.576 1.267 RESID 49 (K): CA 56.517 56.517 56.259 0.258 RESID 49 (K): CB 32.462 32.462 31.155 1.307 RESID 49 (K): H 8.607 8.607 8.386 0.221 RESID 50 (N): N 117.993 117.993 121.640 -3.647 RESID 50 (N): HA 4.624 4.624 4.799 -0.175 RESID 50 (N): C 176.454 176.454 174.199 2.255 RESID 50 (N): CA 53.555 53.555 51.381 2.174 RESID 50 (N): CB 39.036 39.036 39.284 -0.248 RESID 50 (N): H 8.723 8.723 8.012 0.711 RESID 51 (F): N 120.700 120.700 121.436 -0.736 RESID 51 (F): HA 4.758 4.758 5.077 -0.319 RESID 51 (F): CA 57.935 57.935 58.779 -0.844 RESID 51 (F): CB 38.975 38.975 38.996 -0.021 RESID 51 (F): H 8.341 8.341 8.710 -0.369 RESID 52 (E): HA 4.258 4.258 4.361 -0.103 RESID 52 (E): C 173.600 173.600 174.119 -0.519 RESID 52 (E): CA 56.254 56.254 54.484 1.770 RESID 52 (E): CB 33.459 33.459 32.721 0.738 RESID 53 (K): N 119.964 119.964 125.758 -5.794 RESID 53 (K): HA 4.689 4.689 4.754 -0.065 RESID 53 (K): C 174.430 174.430 174.490 -0.060 RESID 53 (K): CA 55.356 55.356 54.679 0.677 RESID 53 (K): CB 31.445 31.445 31.382 0.063 RESID 53 (K): H 7.962 7.962 8.394 -0.432 RESID 54 (I): N 124.730 124.730 124.365 0.365 RESID 54 (I): HA 4.846 4.846 4.821 0.025 RESID 54 (I): C 173.089 173.089 174.457 -1.368 RESID 54 (I): CA 59.264 59.264 58.228 1.036 RESID 54 (I): CB 41.953 41.953 40.262 1.691 RESID 54 (I): H 8.804 8.804 8.710 0.094 RESID 55 (L): N 130.086 130.086 128.156 1.930 RESID 55 (L): HA 5.641 5.641 5.026 0.615 RESID 55 (L): C 174.430 174.430 175.061 -0.631 RESID 55 (L): CA 53.502 53.502 53.538 -0.036 RESID 55 (L): CB 45.202 45.202 44.874 0.328 RESID 55 (L): H 9.103 9.103 8.168 0.935 RESID 56 (I): N 125.983 125.983 127.556 -1.573 RESID 56 (I): HA 5.057 5.057 5.030 0.027 RESID 56 (I): C 174.089 174.089 175.447 -1.358 RESID 56 (I): CA 59.110 59.110 58.688 0.422 RESID 56 (I): CB 39.823 39.823 37.817 2.006 RESID 56 (I): H 9.182 9.182 8.387 0.795 RESID 57 (I): N 127.241 127.241 128.303 -1.062 RESID 57 (I): HA 4.912 4.912 5.078 -0.166 RESID 57 (I): C 174.869 174.869 175.286 -0.417 RESID 57 (I): CA 59.255 59.255 60.050 -0.794 RESID 57 (I): CB 38.951 38.951 40.952 -2.001 RESID 57 (I): H 8.541 8.541 8.214 0.327 RESID 58 (S): N 119.270 119.270 118.529 0.741 RESID 58 (S): HA 5.007 5.007 5.197 -0.190 RESID 58 (S): C 174.211 174.211 173.901 0.310 RESID 58 (S): CA 56.727 56.727 57.249 -0.522 RESID 58 (S): CB 66.615 66.615 65.399 1.216 RESID 58 (S): H 8.810 8.810 8.485 0.325 RESID 59 (N): N 122.382 122.382 125.341 -2.959 RESID 59 (N): HA 4.711 4.711 4.835 -0.124 RESID 59 (N): C 174.795 174.795 174.833 -0.038 RESID 59 (N): CA 52.507 52.507 53.207 -0.700 RESID 59 (N): CB 38.962 38.962 39.024 -0.062 RESID 59 (N): H 8.794 8.794 8.606 0.188 RESID 60 (D): N 119.744 119.744 120.979 -1.235 RESID 60 (D): HA 4.863 4.863 4.791 0.072 RESID 60 (D): C 176.015 176.015 176.176 -0.161 RESID 60 (D): CA 53.097 53.097 52.879 0.218 RESID 60 (D): CB 42.949 42.949 42.599 0.350 RESID 60 (D): H 7.857 7.857 7.446 0.411 RESID 61 (K): N 125.818 125.818 126.665 -0.847 RESID 61 (K): HA 3.722 3.722 4.088 -0.366 RESID 61 (K): C 177.673 177.673 178.086 -0.413 RESID 61 (K): CA 59.632 59.632 58.834 0.798 RESID 61 (K): CB 31.518 31.518 31.969 -0.451 RESID 61 (K): H 8.904 8.904 8.700 0.204 RESID 62 (Q): N 118.918 118.918 120.846 -1.928 RESID 62 (Q): HA 4.105 4.105 4.114 -0.009 RESID 62 (Q): C 178.747 178.747 178.085 0.662 RESID 62 (Q): CA 58.301 58.301 58.998 -0.697 RESID 62 (Q): CB 27.448 27.448 28.463 -1.015 RESID 62 (Q): H 8.434 8.434 7.776 0.658 RESID 63 (L): N 120.071 120.071 119.716 0.355 RESID 63 (L): HA 4.134 4.134 4.056 0.078 RESID 63 (L): C 178.552 178.552 179.120 -0.568 RESID 63 (L): CA 56.643 56.643 57.410 -0.767 RESID 63 (L): CB 40.894 40.894 41.783 -0.889 RESID 63 (L): H 7.671 7.671 8.248 -0.577 RESID 64 (L): N 117.705 117.705 120.630 -2.925 RESID 64 (L): HA 3.907 3.907 3.895 0.012 RESID 64 (L): C 172.526 172.526 178.312 -5.786 RESID 64 (L): CA 57.778 57.778 58.518 -0.740 RESID 64 (L): CB 41.350 41.350 41.829 -0.479 RESID 64 (L): H 7.626 7.626 7.626 -0.000 RESID 65 (K): N 118.311 118.311 119.141 -0.830 RESID 65 (K): HA 3.794 3.794 3.901 -0.107 RESID 65 (K): C 178.479 178.479 179.030 -0.551 RESID 65 (K): CA 60.226 60.226 60.186 0.040 RESID 65 (K): CB 32.266 32.266 32.205 0.061 RESID 65 (K): H 8.038 8.038 7.892 0.146 RESID 66 (E): N 119.362 119.362 118.943 0.419 RESID 66 (E): HA 4.026 4.026 4.031 -0.005 RESID 66 (E): C 178.893 178.893 178.985 -0.092 RESID 66 (E): CA 59.119 59.119 59.085 0.034 RESID 66 (E): CB 29.262 29.262 29.326 -0.064 RESID 66 (E): H 7.803 7.803 7.935 -0.132 RESID 67 (M): N 118.398 118.398 120.166 -1.768 RESID 67 (M): HA 3.948 3.948 4.105 -0.157 RESID 67 (M): C 177.527 177.527 178.220 -0.693 RESID 67 (M): CA 59.963 59.963 58.359 1.604 RESID 67 (M): CB 33.443 33.443 32.335 1.108 RESID 67 (M): H 8.394 8.394 8.124 0.270 RESID 68 (L): N 118.269 118.269 118.145 0.124 RESID 68 (L): HA 3.779 3.779 3.862 -0.083 RESID 68 (L): C 178.869 178.869 179.699 -0.830 RESID 68 (L): CA 57.941 57.941 57.559 0.382 RESID 68 (L): CB 40.875 40.875 41.041 -0.166 RESID 68 (L): H 8.471 8.471 7.872 0.599 RESID 69 (E): N 118.681 118.681 119.728 -1.047 RESID 69 (E): HA 4.055 4.055 4.061 -0.006 RESID 69 (E): C 179.063 179.063 179.231 -0.168 RESID 69 (E): CA 59.424 59.424 59.390 0.034 RESID 69 (E): CB 29.140 29.140 29.602 -0.462 RESID 69 (E): H 7.627 7.627 7.896 -0.269 RESID 70 (L): N 119.503 119.503 119.870 -0.367 RESID 70 (L): HA 4.161 4.161 4.072 0.089 RESID 70 (L): C 179.699 179.699 179.113 0.586 RESID 70 (L): CA 57.774 57.774 57.561 0.213 RESID 70 (L): CB 41.944 41.944 41.982 -0.038 RESID 70 (L): H 7.717 7.717 7.814 -0.097 RESID 71 (I): N 116.791 116.791 120.536 -3.745 RESID 71 (I): HA 3.737 3.737 3.728 0.009 RESID 71 (I): C 178.357 178.357 178.275 0.082 RESID 71 (I): CA 64.242 64.242 65.684 -1.442 RESID 71 (I): CB 37.901 37.901 37.839 0.062 RESID 71 (I): H 8.598 8.598 8.244 0.354 RESID 72 (S): N 116.517 116.517 114.657 1.860 RESID 72 (S): HA 4.365 4.365 4.233 0.132 RESID 72 (S): C 176.845 176.845 175.767 1.078 RESID 72 (S): CA 61.365 61.365 60.832 0.533 RESID 72 (S): CB 62.780 62.780 62.687 0.093 RESID 72 (S): H 8.023 8.023 8.143 -0.120 RESID 73 (K): N 120.731 120.731 119.690 1.041 RESID 73 (K): HA 4.291 4.291 4.182 0.109 RESID 73 (K): C 177.771 177.771 177.121 0.650 RESID 73 (K): CA 57.476 57.476 57.800 -0.324 RESID 73 (K): CB 32.146 32.146 32.178 -0.032 RESID 73 (K): H 7.723 7.723 7.824 -0.101 RESID 74 (L): N 117.572 117.572 117.447 0.125 RESID 74 (L): HA 4.227 4.227 4.237 -0.010 RESID 74 (L): C 177.332 177.332 177.212 0.120 RESID 74 (L): CA 55.199 55.199 54.958 0.241 RESID 74 (L): CB 41.486 41.486 42.770 -1.284 RESID 74 (L): H 7.609 7.609 7.228 0.381 RESID 75 (G): N 105.991 105.991 106.495 -0.504 RESID 75 (G): C 174.771 174.771 173.057 1.714 RESID 75 (G): CA 45.842 45.842 44.908 0.934 RESID 75 (G): H 7.925 7.925 7.974 -0.049 RESID 76 (Y): N 118.452 118.452 120.141 -1.689 RESID 76 (Y): HA 4.778 4.778 4.704 0.074 RESID 76 (Y): C 175.234 175.234 175.667 -0.433 RESID 76 (Y): CA 55.504 55.504 55.911 -0.407 RESID 76 (Y): CB 37.962 37.962 41.349 -3.387 RESID 76 (Y): H 7.366 7.366 7.702 -0.336 RESID 77 (K): N 122.866 122.866 123.724 -0.858 RESID 77 (K): HA 4.548 4.548 4.343 0.205 RESID 77 (K): C 174.138 174.138 175.173 -1.035 RESID 77 (K): CA 55.070 55.070 55.477 -0.407 RESID 77 (K): CB 32.217 32.217 31.538 0.679 RESID 77 (K): H 8.290 8.290 8.524 -0.234 RESID 78 (V): N 124.071 124.071 124.252 -0.181 RESID 78 (V): HA 5.166 5.166 5.082 0.084 RESID 78 (V): C 174.162 174.162 174.649 -0.487 RESID 78 (V): CA 60.229 60.229 61.004 -0.775 RESID 78 (V): CB 34.355 34.355 33.543 0.812 RESID 78 (V): H 7.830 7.830 7.801 0.029 RESID 79 (F): N 126.174 126.174 125.983 0.191 RESID 79 (F): HA 4.567 4.567 4.768 -0.201 RESID 79 (F): C 173.357 173.357 174.164 -0.807 RESID 79 (F): CA 55.953 55.953 56.292 -0.339 RESID 79 (F): CB 40.184 40.184 40.450 -0.266 RESID 79 (F): H 8.374 8.374 8.574 -0.200 RESID 80 (L): N 123.959 123.959 125.817 -1.858 RESID 80 (L): HA 5.546 5.546 5.267 0.279 RESID 80 (L): C 173.503 173.503 174.766 -1.263 RESID 80 (L): CA 53.998 53.998 52.957 1.041 RESID 80 (L): CB 45.667 45.667 45.064 0.603 RESID 80 (L): H 8.601 8.601 8.705 -0.104 RESID 81 (L): N 126.694 126.694 128.758 -2.064 RESID 81 (L): HA 5.269 5.269 4.969 0.300 RESID 81 (L): C 173.649 173.649 174.524 -0.875 RESID 81 (L): CA 53.064 53.064 53.523 -0.459 RESID 81 (L): CB 45.777 45.777 45.033 0.744 RESID 81 (L): H 9.063 9.063 8.873 0.190 RESID 82 (L): N 124.888 124.888 128.228 -3.340 RESID 82 (L): HA 4.911 4.911 4.600 0.311 RESID 82 (L): C 174.479 174.479 175.090 -0.611 RESID 82 (L): CA 53.135 53.135 54.194 -1.059 RESID 82 (L): CB 44.222 44.222 42.422 1.800 RESID 82 (L): H 8.864 8.864 8.317 0.547 RESID 83 (Q): N 122.153 122.153 125.239 -3.086 RESID 83 (Q): HA 5.260 5.260 4.875 0.385 RESID 83 (Q): C 174.333 174.333 174.552 -0.219 RESID 83 (Q): CA 54.586 54.586 54.887 -0.301 RESID 83 (Q): CB 29.870 29.870 31.168 -1.298 RESID 83 (Q): H 8.437 8.437 8.620 -0.183 RESID 84 (D): N 124.451 124.451 126.293 -1.842 RESID 84 (D): HA 4.502 4.502 4.978 -0.476 RESID 84 (D): C 174.308 174.308 175.291 -0.983 RESID 84 (D): CA 54.015 54.015 53.808 0.207 RESID 84 (D): CB 43.771 43.771 44.381 -0.610 RESID 84 (D): H 8.205 8.205 8.648 -0.443 RESID 85 (Q): N 120.202 120.202 123.081 -2.879 RESID 85 (Q): HA 4.334 4.334 4.147 0.187 RESID 85 (Q): C 175.431 175.431 175.485 -0.054 RESID 85 (Q): CA 56.595 56.595 57.220 -0.625 RESID 85 (Q): CB 29.334 29.334 29.330 0.004 RESID 85 (Q): H 8.617 8.617 8.717 -0.100 RESID 86 (D): N 120.508 120.508 119.697 0.811 RESID 86 (D): HA 4.685 4.685 4.821 -0.136 RESID 86 (D): C 175.747 175.747 176.114 -0.367 RESID 86 (D): CA 53.512 53.512 53.011 0.501 RESID 86 (D): CB 40.957 40.957 41.892 -0.935 RESID 86 (D): H 8.691 8.691 8.072 0.619 RESID 87 (E): N 123.604 123.604 125.827 -2.223 RESID 87 (E): HA 4.035 4.035 3.948 0.087 RESID 87 (E): C 177.771 177.771 177.465 0.306 RESID 87 (E): CA 58.522 58.522 59.549 -1.027 RESID 87 (E): CB 29.575 29.575 29.813 -0.238 RESID 87 (E): H 8.642 8.642 8.885 -0.243 RESID 88 (N): N 118.838 118.838 118.051 0.787 RESID 88 (N): HA 4.561 4.561 4.459 0.102 RESID 88 (N): C 177.089 177.089 177.410 -0.321 RESID 88 (N): CA 55.642 55.642 56.627 -0.985 RESID 88 (N): CB 38.166 38.166 38.293 -0.127 RESID 88 (N): H 8.527 8.527 7.888 0.639 RESID 89 (E): N 120.947 120.947 120.310 0.637 RESID 89 (E): HA 4.147 4.147 4.414 -0.267 RESID 89 (E): C 178.357 178.357 179.327 -0.970 RESID 89 (E): CA 58.251 58.251 58.439 -0.188 RESID 89 (E): CB 29.244 29.244 29.426 -0.182 RESID 89 (E): H 8.221 8.221 8.181 0.040 RESID 90 (L): N 119.582 119.582 121.953 -2.371 RESID 90 (L): HA 4.205 4.205 4.040 0.165 RESID 90 (L): C 177.917 177.917 178.390 -0.473 RESID 90 (L): CA 56.944 56.944 58.433 -1.489 RESID 90 (L): CB 42.456 42.456 41.994 0.462 RESID 90 (L): H 8.047 8.047 7.735 0.312 RESID 91 (E): N 119.029 119.029 118.852 0.177 RESID 91 (E): HA 4.073 4.073 3.993 0.080 RESID 91 (E): C 178.284 178.284 178.847 -0.563 RESID 91 (E): CA 59.129 59.129 59.694 -0.565 RESID 91 (E): CB 28.970 28.970 29.553 -0.583 RESID 91 (E): H 7.940 7.940 8.101 -0.161 RESID 92 (E): N 118.667 118.667 119.253 -0.586 RESID 92 (E): HA 4.032 4.032 4.035 -0.003 RESID 92 (E): C 178.103 178.103 179.247 -1.144 RESID 92 (E): CA 59.252 59.252 59.194 0.058 RESID 92 (E): CB 28.932 28.932 29.560 -0.628 RESID 92 (E): H 8.088 8.088 7.967 0.121 RESID 93 (F): N 120.118 120.118 119.481 0.637 RESID 93 (F): HA 4.340 4.340 4.364 -0.024 RESID 93 (F): C 176.894 176.894 176.926 -0.032 RESID 93 (F): CA 60.445 60.445 59.572 0.873 RESID 93 (F): CB 38.987 38.987 39.511 -0.524 RESID 93 (F): H 8.103 8.103 7.698 0.405 RESID 94 (K): N 118.941 118.941 121.057 -2.116 RESID 94 (K): HA 3.617 3.617 3.820 -0.203 RESID 94 (K): C 177.600 177.600 178.707 -1.107 RESID 94 (K): CA 60.076 60.076 59.530 0.546 RESID 94 (K): CB 32.465 32.465 32.438 0.027 RESID 94 (K): H 8.606 8.606 8.186 0.420 RESID 95 (R): N 117.194 117.194 116.460 0.734 RESID 95 (R): HA 4.150 4.150 4.156 -0.006 RESID 95 (R): C 179.404 179.404 178.903 0.501 RESID 95 (R): CA 59.103 59.103 58.905 0.198 RESID 95 (R): CB 29.819 29.819 29.675 0.144 RESID 95 (R): H 8.159 8.159 8.078 0.081 RESID 96 (K): N 119.582 119.582 120.274 -0.692 RESID 96 (K): HA 4.065 4.065 4.060 0.005 RESID 96 (K): C 179.034 179.034 179.094 -0.060 RESID 96 (K): CA 58.934 58.934 59.164 -0.230 RESID 96 (K): CB 32.069 32.069 32.209 -0.140 RESID 96 (K): H 7.786 7.786 7.425 0.361 RESID 97 (I): N 118.550 118.550 118.969 -0.419 RESID 97 (I): HA 3.938 3.938 3.711 0.227 RESID 97 (I): C 178.284 178.284 177.749 0.535 RESID 97 (I): CA 62.569 62.569 64.680 -2.111 RESID 97 (I): CB 37.206 37.206 37.678 -0.471 RESID 97 (I): H 7.831 7.831 7.369 0.463 RESID 98 (E): N 121.984 121.984 120.432 1.552 RESID 98 (E): HA 4.336 4.336 4.351 -0.015 RESID 98 (E): C 180.040 180.040 178.487 1.553 RESID 98 (E): CA 58.950 58.950 58.772 0.179 RESID 98 (E): CB 29.435 29.435 29.723 -0.288 RESID 98 (E): H 8.670 8.670 8.226 0.444 RESID 99 (S): N 115.499 115.499 113.797 1.702 RESID 99 (S): HA 4.343 4.343 4.336 0.007 RESID 99 (S): C 174.820 174.820 176.381 -1.561 RESID 99 (S): CA 60.410 60.410 60.213 0.197 RESID 99 (S): CB 62.680 62.680 63.165 -0.485 RESID 99 (S): H 8.099 8.099 7.613 0.486 RESID 100 (Q): N 119.301 119.301 119.580 -0.279 RESID 100 (Q): HA 4.310 4.310 4.270 0.040 RESID 100 (Q): C 175.857 175.857 175.964 -0.107 RESID 100 (Q): CA 55.926 55.926 56.684 -0.758 RESID 100 (Q): CB 29.212 29.212 29.487 -0.275 RESID 100 (Q): H 7.623 7.623 7.608 0.015 RESID 101 (G): N 105.765 105.765 105.644 0.121 RESID 101 (G): C 173.748 173.748 173.581 0.167 RESID 101 (G): CA 45.203 45.203 44.390 0.813 RESID 101 (G): H 7.945 7.945 7.551 0.394 RESID 102 (Y): N 117.993 117.993 118.446 -0.453 RESID 102 (Y): HA 4.672 4.672 4.572 0.100 RESID 102 (Y): C 174.747 174.747 174.726 0.021 RESID 102 (Y): CA 56.254 56.254 56.904 -0.650 RESID 102 (Y): CB 39.048 39.048 40.672 -1.624 RESID 102 (Y): H 6.890 6.890 7.459 -0.569 RESID 103 (E): N 122.864 122.864 124.947 -2.083 RESID 103 (E): HA 4.507 4.507 4.474 0.033 RESID 103 (E): C 174.162 174.162 174.944 -0.782 RESID 103 (E): CA 56.384 56.384 55.774 0.610 RESID 103 (E): CB 30.371 30.371 29.110 1.261 RESID 103 (E): H 8.318 8.318 9.004 -0.686 RESID 104 (V): N 124.342 124.342 127.618 -3.276 RESID 104 (V): HA 5.228 5.228 5.033 0.195 RESID 104 (V): C 174.235 174.235 175.429 -1.194 RESID 104 (V): CA 59.280 59.280 60.784 -1.504 RESID 104 (V): CB 34.167 34.167 33.358 0.809 RESID 104 (V): H 8.651 8.651 7.853 0.798 RESID 105 (R): N 124.856 124.856 126.925 -2.069 RESID 105 (R): HA 4.915 4.915 4.824 0.091 RESID 105 (R): C 173.917 173.917 175.474 -1.557 RESID 105 (R): CA 52.465 52.465 53.852 -1.387 RESID 105 (R): CB 32.955 32.955 33.428 -0.473 RESID 105 (R): H 8.705 8.705 8.527 0.178 RESID 106 (K): N 121.499 121.499 121.723 -0.224 RESID 106 (K): HA 5.578 5.578 5.021 0.557 RESID 106 (K): C 174.820 174.820 176.016 -1.196 RESID 106 (K): CA 53.868 53.868 55.934 -2.066 RESID 106 (K): CB 35.299 35.299 34.005 1.294 RESID 106 (K): H 8.807 8.807 8.417 0.390 RESID 107 (V): N 118.792 118.792 120.955 -2.163 RESID 107 (V): HA 4.615 4.615 4.407 0.208 RESID 107 (V): C 173.332 173.332 174.368 -1.036 RESID 107 (V): CA 60.222 60.222 61.096 -0.874 RESID 107 (V): CB 35.234 35.234 35.599 -0.365 RESID 107 (V): H 8.555 8.555 8.170 0.385 RESID 108 (T): N 114.072 114.072 119.661 -5.589 RESID 108 (T): HA 4.781 4.781 4.843 -0.062 RESID 108 (T): C 174.625 174.625 175.081 -0.456 RESID 108 (T): CA 62.221 62.221 62.459 -0.238 RESID 108 (T): CB 69.975 69.975 70.096 -0.121 RESID 108 (T): H 8.604 8.604 8.522 0.082 RESID 109 (D): N 122.574 122.574 123.738 -1.164 RESID 109 (D): HA 4.738 4.738 4.756 -0.018 RESID 109 (D): C 175.796 175.796 177.211 -1.415 RESID 109 (D): CA 53.849 53.849 54.763 -0.914 RESID 109 (D): CB 43.688 43.688 42.523 1.165 RESID 109 (D): H 8.036 8.036 7.765 0.271 RESID 110 (D): N 122.852 122.852 123.560 -0.708 RESID 110 (D): HA 4.095 4.095 4.294 -0.199 RESID 110 (D): C 177.527 177.527 177.768 -0.241 RESID 110 (D): CA 57.388 57.388 57.496 -0.108 RESID 110 (D): CB 40.301 40.301 40.725 -0.424 RESID 110 (D): H 8.696 8.696 8.704 -0.008 RESID 111 (E): N 119.144 119.144 119.470 -0.326 RESID 111 (E): HA 3.988 3.988 4.071 -0.083 RESID 111 (E): C 179.942 179.942 178.758 1.184 RESID 111 (E): CA 59.357 59.357 58.964 0.393 RESID 111 (E): CB 28.496 28.496 28.679 -0.183 RESID 111 (E): H 8.213 8.213 8.577 -0.364 RESID 112 (E): N 121.400 121.400 119.876 1.524 RESID 112 (E): HA 3.997 3.997 4.087 -0.090 RESID 112 (E): C 178.430 178.430 178.210 0.220 RESID 112 (E): CA 58.749 58.749 58.516 0.233 RESID 112 (E): CB 29.194 29.194 29.307 -0.113 RESID 112 (E): H 8.234 8.234 8.543 -0.309 RESID 113 (A): N 120.316 120.316 122.571 -2.255 RESID 113 (A): HA 3.800 3.800 4.056 -0.256 RESID 113 (A): C 178.430 178.430 179.755 -1.325 RESID 113 (A): CA 55.382 55.382 55.225 0.157 RESID 113 (A): CB 18.602 18.602 18.105 0.497 RESID 113 (A): H 8.118 8.118 7.874 0.244 RESID 114 (L): N 116.901 116.901 117.333 -0.432 RESID 114 (L): HA 3.713 3.713 3.857 -0.144 RESID 114 (L): C 178.431 178.431 179.333 -0.902 RESID 114 (L): CA 57.675 57.675 57.630 0.045 RESID 114 (L): CB 40.936 40.936 41.433 -0.497 RESID 114 (L): H 7.743 7.743 7.592 0.151 RESID 115 (K): N 119.066 119.066 118.046 1.020 RESID 115 (K): HA 3.800 3.800 4.050 -0.250 RESID 115 (K): C 179.404 179.404 179.035 0.369 RESID 115 (K): CA 59.883 59.883 59.312 0.571 RESID 115 (K): CB 32.178 32.178 32.398 -0.220 RESID 115 (K): H 7.617 7.617 7.425 0.192 RESID 116 (I): N 120.613 120.613 120.205 0.408 RESID 116 (I): HA 3.460 3.460 3.778 -0.318 RESID 116 (I): C 177.016 177.016 177.663 -0.647 RESID 116 (I): CA 64.122 64.122 62.454 1.668 RESID 116 (I): CB 36.323 36.323 36.931 -0.608 RESID 116 (I): H 8.004 8.004 8.014 -0.010 RESID 117 (V): N 120.234 120.234 121.489 -1.255 RESID 117 (V): HA 3.260 3.260 3.653 -0.393 RESID 117 (V): C 177.746 177.746 177.584 0.162 RESID 117 (V): CA 67.505 67.505 67.296 0.209 RESID 117 (V): CB 30.753 30.753 31.367 -0.614 RESID 117 (V): H 8.121 8.121 8.424 -0.303 RESID 118 (R): N 118.415 118.415 117.767 0.648 RESID 118 (R): HA 3.893 3.893 4.015 -0.122 RESID 118 (R): C 178.966 178.966 178.387 0.579 RESID 118 (R): CA 60.169 60.169 58.915 1.254 RESID 118 (R): CB 29.702 29.702 29.474 0.228 RESID 118 (R): H 8.026 8.026 7.937 0.089 RESID 119 (E): N 122.419 122.419 120.882 1.537 RESID 119 (E): HA 4.027 4.027 4.010 0.017 RESID 119 (E): C 179.429 179.429 178.631 0.798 RESID 119 (E): CA 59.530 59.530 58.905 0.625 RESID 119 (E): CB 28.961 28.961 29.031 -0.070 RESID 119 (E): H 7.918 7.918 7.470 0.448 RESID 120 (F): N 119.597 119.597 119.185 0.412 RESID 120 (F): HA 4.022 4.022 4.063 -0.041 RESID 120 (F): C 177.698 177.698 178.265 -0.567 RESID 120 (F): CA 56.868 56.868 61.025 -4.157 RESID 120 (F): CB 36.753 36.753 38.443 -1.690 RESID 120 (F): H 8.826 8.826 7.779 1.047 RESID 121 (M): N 116.596 116.596 117.656 -1.060 RESID 121 (M): HA 3.931 3.931 4.144 -0.213 RESID 121 (M): C 179.577 179.577 178.522 1.055 RESID 121 (M): CA 59.785 59.785 58.577 1.208 RESID 121 (M): CB 33.643 33.643 32.190 1.453 RESID 121 (M): H 8.317 8.317 8.304 0.013 RESID 122 (Q): N 120.565 120.565 119.930 0.635 RESID 122 (Q): HA 4.135 4.135 4.049 0.086 RESID 122 (Q): C 178.893 178.893 178.063 0.830 RESID 122 (Q): CA 58.745 58.745 58.819 -0.074 RESID 122 (Q): CB 28.020 28.020 28.037 -0.017 RESID 122 (Q): H 8.054 8.054 7.907 0.147 RESID 123 (K): N 121.605 121.605 119.320 2.285 RESID 123 (K): HA 4.025 4.025 4.013 0.012 RESID 123 (K): C 179.307 179.307 178.760 0.547 RESID 123 (K): CA 59.243 59.243 59.032 0.211 RESID 123 (K): CB 32.306 32.306 32.241 0.065 RESID 123 (K): H 8.400 8.400 7.655 0.745 RESID 124 (A): N 121.873 121.873 120.996 0.877 RESID 124 (A): HA 4.144 4.144 4.269 -0.125 RESID 124 (A): C 179.112 179.112 179.828 -0.716 RESID 124 (A): CA 54.652 54.652 54.590 0.062 RESID 124 (A): CB 18.934 18.934 18.359 0.575 RESID 124 (A): H 8.601 8.601 7.636 0.965 RESID 125 (G): N 104.755 104.755 105.650 -0.895 RESID 125 (G): C 175.553 175.553 176.273 -0.720 RESID 125 (G): CA 46.291 46.291 47.258 -0.967 RESID 125 (G): H 7.949 7.949 8.441 -0.492 RESID 126 (S): N 116.080 116.080 116.959 -0.879 RESID 126 (S): HA 4.447 4.447 4.352 0.095 RESID 126 (S): C 175.504 175.504 176.283 -0.779 RESID 126 (S): CA 59.965 59.965 61.451 -1.486 RESID 126 (S): CB 63.460 63.460 62.924 0.536 RESID 126 (S): H 7.861 7.861 7.734 0.127 RESID 127 (L): N 122.372 122.372 121.842 0.530 RESID 127 (L): HA 4.282 4.282 4.373 -0.091 RESID 127 (L): C 177.990 177.990 178.760 -0.770 RESID 127 (L): CA 56.217 56.217 57.076 -0.859 RESID 127 (L): CB 42.073 42.073 42.224 -0.151 RESID 127 (L): H 7.882 7.882 7.649 0.233 RESID 128 (E): N 119.775 119.775 118.563 1.212 RESID 128 (E): HA 3.908 3.908 4.532 -0.624 RESID 128 (E): CA 57.611 57.611 58.931 -1.320 RESID 128 (E): CB 29.830 29.830 29.963 -0.133 RESID 128 (E): H 8.084 8.084 7.985 0.099 RESID 131 (H): N 125.272 125.272 125.443 -0.171 RESID 131 (H): H 8.059 8.059 8.062 -0.003 N HA C CA CB H RESID 4 (L): -1.305 0.104 -1.682 0.076 1.924 0.346 RESID 5 (I): -2.029 0.311 -1.702 1.339 3.231 0.170 RESID 6 (L): -1.012 0.358 -0.429 -0.584 1.320 0.892 RESID 7 (I): -4.261 0.378 0.063 -2.068 -1.772 -0.134 RESID 8 (N): 0.424 0.452 2.884 -0.910 0.895 -0.166 RESID 9 (T): -0.897 -0.035 -4.563 0.158 -3.256 -0.078 RESID 10 (N): -3.744 0.365 -0.402 -2.271 0.297 -0.494 RESID 11 (N): 2.670 -0.052 -1.134 -0.079 -1.441 0.932 RESID 12 (D): -0.924 -0.044 0.696 0.553 -0.071 -0.402 RESID 13 (E): -0.199 0.028 -0.136 -0.089 -0.865 0.461 RESID 14 (L): 2.601 -0.145 -0.693 0.503 -0.835 0.060 RESID 15 (I): -0.498 -0.290 -0.718 0.748 -0.078 0.690 RESID 16 (K): -0.815 -0.229 0.570 1.018 0.098 -0.099 RESID 17 (K): -1.622 -0.071 0.454 0.168 0.597 -0.094 RESID 18 (I): 0.834 -0.234 -0.793 0.341 -0.099 0.613 RESID 19 (K): -0.541 -0.202 -1.228 0.888 0.171 0.696 RESID 20 (K): -2.183 -0.071 -0.702 0.200 -0.010 -0.094 RESID 21 (E): -0.597 -0.086 0.204 -0.417 -0.157 -0.314 RESID 22 (V): -2.807 -0.276 ----- -0.667 -2.901 0.301 RESID 24 (N): ----- 0.168 ----- 3.187 0.189 ----- RESID 25 (Q): ----- 0.088 -0.684 ----- 0.819 ----- RESID 26 (G): -0.853 ----- 0.047 0.123 ----- 0.323 RESID 27 (Y): -1.263 -0.325 -1.172 0.246 1.025 -0.277 RESID 28 (Q): -4.205 0.220 -0.998 -1.228 2.124 0.071 RESID 29 (V): -2.367 0.564 -0.201 -0.769 0.152 0.462 RESID 30 (R): -0.547 0.038 -1.185 0.757 1.242 0.331 RESID 31 (D): -0.746 -0.214 -0.071 0.808 0.099 -0.166 RESID 32 (V): -1.527 -0.030 -0.721 -0.087 -1.326 -0.293 RESID 33 (N): -0.387 0.068 0.442 0.201 0.763 0.691 RESID 34 (D): -4.209 -0.149 -0.984 0.912 -0.405 -0.387 RESID 35 (S): -5.006 -0.083 -0.240 -0.204 -0.605 0.124 RESID 36 (D): 2.462 -0.003 0.593 0.437 -0.378 0.214 RESID 37 (E): 2.608 -0.057 -0.109 0.723 0.435 1.224 RESID 38 (L): -2.292 -0.101 -0.861 0.660 -0.891 0.149 RESID 39 (K): -0.433 -0.117 0.447 0.089 -0.104 0.079 RESID 40 (K): -0.032 -0.018 0.418 0.707 0.549 -0.118 RESID 41 (E): 0.604 0.131 0.401 -0.575 -1.003 0.763 RESID 42 (M): -0.807 0.119 0.563 -0.253 -0.524 0.825 RESID 43 (K): 1.100 0.063 -0.984 0.216 0.110 -0.470 RESID 44 (K): -1.274 -0.085 0.259 1.191 0.067 -0.047 RESID 45 (L): -1.329 0.135 -0.376 -0.482 0.190 0.179 RESID 46 (A): -2.196 0.009 -1.274 -0.719 0.019 0.007 RESID 47 (E): -1.893 0.038 -1.161 -1.232 0.173 -0.448 RESID 48 (E): 0.909 -0.192 -0.753 1.150 -0.110 0.008 RESID 49 (K): 0.643 -0.039 1.267 0.258 1.307 0.221 RESID 50 (N): -3.647 -0.175 2.255 2.174 -0.248 0.711 RESID 51 (F): -0.736 -0.319 ----- -0.844 -0.021 -0.369 RESID 52 (E): ----- -0.103 -0.519 1.770 0.738 ----- RESID 53 (K): -5.794 -0.065 -0.060 0.677 0.063 -0.432 RESID 54 (I): 0.365 0.025 -1.368 1.036 1.691 0.094 RESID 55 (L): 1.930 0.615 -0.631 -0.036 0.328 0.935 RESID 56 (I): -1.573 0.027 -1.358 0.422 2.006 0.795 RESID 57 (I): -1.062 -0.166 -0.417 -0.794 -2.001 0.327 RESID 58 (S): 0.741 -0.190 0.310 -0.522 1.216 0.325 RESID 59 (N): -2.959 -0.124 -0.038 -0.700 -0.062 0.188 RESID 60 (D): -1.235 0.072 -0.161 0.218 0.350 0.411 RESID 61 (K): -0.847 -0.366 -0.413 0.798 -0.451 0.204 RESID 62 (Q): -1.928 -0.009 0.662 -0.697 -1.015 0.658 RESID 63 (L): 0.355 0.078 -0.568 -0.767 -0.889 -0.577 RESID 64 (L): -2.925 0.012 -5.786 -0.740 -0.479 -0.000 RESID 65 (K): -0.830 -0.107 -0.551 0.040 0.061 0.146 RESID 66 (E): 0.419 -0.005 -0.092 0.034 -0.064 -0.132 RESID 67 (M): -1.768 -0.157 -0.693 1.604 1.108 0.270 RESID 68 (L): 0.124 -0.083 -0.830 0.382 -0.166 0.599 RESID 69 (E): -1.047 -0.006 -0.168 0.034 -0.462 -0.269 RESID 70 (L): -0.367 0.089 0.586 0.213 -0.038 -0.097 RESID 71 (I): -3.745 0.009 0.082 -1.442 0.062 0.354 RESID 72 (S): 1.860 0.132 1.078 0.533 0.093 -0.120 RESID 73 (K): 1.041 0.109 0.650 -0.324 -0.032 -0.101 RESID 74 (L): 0.125 -0.010 0.120 0.241 -1.284 0.381 RESID 75 (G): -0.504 ----- 1.714 0.934 ----- -0.049 RESID 76 (Y): -1.689 0.074 -0.433 -0.407 -3.387 -0.336 RESID 77 (K): -0.858 0.205 -1.035 -0.407 0.679 -0.234 RESID 78 (V): -0.181 0.084 -0.487 -0.775 0.812 0.029 RESID 79 (F): 0.191 -0.201 -0.807 -0.339 -0.266 -0.200 RESID 80 (L): -1.858 0.279 -1.263 1.041 0.603 -0.104 RESID 81 (L): -2.064 0.300 -0.875 -0.459 0.744 0.190 RESID 82 (L): -3.340 0.311 -0.611 -1.059 1.800 0.547 RESID 83 (Q): -3.086 0.385 -0.219 -0.301 -1.298 -0.183 RESID 84 (D): -1.842 -0.476 -0.983 0.207 -0.610 -0.443 RESID 85 (Q): -2.879 0.187 -0.054 -0.625 0.004 -0.100 RESID 86 (D): 0.811 -0.136 -0.367 0.501 -0.935 0.619 RESID 87 (E): -2.223 0.087 0.306 -1.027 -0.238 -0.243 RESID 88 (N): 0.787 0.102 -0.321 -0.985 -0.127 0.639 RESID 89 (E): 0.637 -0.267 -0.970 -0.188 -0.182 0.040 RESID 90 (L): -2.371 0.165 -0.473 -1.489 0.462 0.312 RESID 91 (E): 0.177 0.080 -0.563 -0.565 -0.583 -0.161 RESID 92 (E): -0.586 -0.003 -1.144 0.058 -0.628 0.121 RESID 93 (F): 0.637 -0.024 -0.032 0.873 -0.524 0.405 RESID 94 (K): -2.116 -0.203 -1.107 0.546 0.027 0.420 RESID 95 (R): 0.734 -0.006 0.501 0.198 0.144 0.081 RESID 96 (K): -0.692 0.005 -0.060 -0.230 -0.140 0.361 RESID 97 (I): -0.419 0.227 0.535 -2.111 -0.471 0.463 RESID 98 (E): 1.552 -0.015 1.553 0.179 -0.288 0.444 RESID 99 (S): 1.702 0.007 -1.561 0.197 -0.485 0.486 RESID 100 (Q): -0.279 0.040 -0.107 -0.758 -0.275 0.015 RESID 101 (G): 0.121 ----- 0.167 0.813 ----- 0.394 RESID 102 (Y): -0.453 0.100 0.021 -0.650 -1.624 -0.569 RESID 103 (E): -2.083 0.033 -0.782 0.610 1.261 -0.686 RESID 104 (V): -3.276 0.195 -1.194 -1.504 0.809 0.798 RESID 105 (R): -2.069 0.091 -1.557 -1.387 -0.473 0.178 RESID 106 (K): -0.224 0.557 -1.196 -2.066 1.294 0.390 RESID 107 (V): -2.163 0.208 -1.036 -0.874 -0.365 0.385 RESID 108 (T): -5.589 -0.062 -0.456 -0.238 -0.121 0.082 RESID 109 (D): -1.164 -0.018 -1.415 -0.914 1.165 0.271 RESID 110 (D): -0.708 -0.199 -0.241 -0.108 -0.424 -0.008 RESID 111 (E): -0.326 -0.083 1.184 0.393 -0.183 -0.364 RESID 112 (E): 1.524 -0.090 0.220 0.233 -0.113 -0.309 RESID 113 (A): -2.255 -0.256 -1.325 0.157 0.497 0.244 RESID 114 (L): -0.432 -0.144 -0.902 0.045 -0.497 0.151 RESID 115 (K): 1.020 -0.250 0.369 0.571 -0.220 0.192 RESID 116 (I): 0.408 -0.318 -0.647 1.668 -0.608 -0.010 RESID 117 (V): -1.255 -0.393 0.162 0.209 -0.614 -0.303 RESID 118 (R): 0.648 -0.122 0.579 1.254 0.228 0.089 RESID 119 (E): 1.537 0.017 0.798 0.625 -0.070 0.448 RESID 120 (F): 0.412 -0.041 -0.567 -4.157 -1.690 1.047 RESID 121 (M): -1.060 -0.213 1.055 1.208 1.453 0.013 RESID 122 (Q): 0.635 0.086 0.830 -0.074 -0.017 0.147 RESID 123 (K): 2.285 0.012 0.547 0.211 0.065 0.745 RESID 124 (A): 0.877 -0.125 -0.716 0.062 0.575 0.965 RESID 125 (G): -0.895 ----- -0.720 -0.967 ----- -0.492 RESID 126 (S): -0.879 0.095 -0.779 -1.486 0.536 0.127 RESID 127 (L): 0.530 -0.091 -0.770 -0.859 -0.151 0.233 RESID 128 (E): 1.212 -0.624 ----- -1.320 -0.133 0.099 RESID 131 (H): -0.171 ----- ----- ----- ----- -0.003 DATA CS_STAT_INFO N RMS: 1.877 ppm Count: 122 Average Difference: 0.795 +/- 1.708 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 129 Average Difference: -0.019 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 1.089 ppm Count: 121 Average Difference: 0.358 +/- 1.033 ppm DATA CS_STAT_INFO CA RMS: 0.962 ppm Count: 124 Average Difference: 0.054 +/- 0.964 ppm DATA CS_STAT_INFO CB RMS: 1.025 ppm Count: 121 Average Difference: -0.004 +/- 1.030 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 123 Average Difference: -0.152 +/- 0.393 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (I): HA 4.826 4.826 4.682 0.144 RESID 3 (I): C 173.405 173.405 174.683 -1.278 RESID 3 (I): CA 59.556 59.556 59.889 -0.333 RESID 3 (I): CB 40.508 40.508 40.271 0.237 RESID 3 (I): H 8.444 8.444 7.728 0.716 RESID 4 (L): N 127.785 127.785 126.182 1.603 RESID 4 (L): HA 5.459 5.459 5.624 -0.165 RESID 4 (L): C 174.832 174.832 176.171 -1.339 RESID 4 (L): CA 53.341 53.341 53.064 0.277 RESID 4 (L): CB 45.313 45.313 45.595 -0.282 RESID 4 (L): H 9.081 9.081 8.818 0.263 RESID 5 (I): N 123.010 123.010 122.442 0.568 RESID 5 (I): HA 4.833 4.833 4.818 0.015 RESID 5 (I): C 173.357 173.357 174.382 -1.025 RESID 5 (I): CA 60.544 60.544 59.124 1.420 RESID 5 (I): CB 39.532 39.532 38.675 0.857 RESID 5 (I): H 8.765 8.765 8.858 -0.093 RESID 6 (L): N 129.320 129.320 129.879 -0.559 RESID 6 (L): HA 5.346 5.346 5.267 0.079 RESID 6 (L): C 174.795 174.795 175.080 -0.285 RESID 6 (L): CA 53.000 53.000 53.161 -0.161 RESID 6 (L): CB 44.528 44.528 43.916 0.612 RESID 6 (L): H 9.235 9.235 8.238 0.997 RESID 7 (I): N 120.746 120.746 125.577 -4.831 RESID 7 (I): HA 5.181 5.181 4.788 0.393 RESID 7 (I): C 173.819 173.819 173.792 0.027 RESID 7 (I): CA 58.215 58.215 60.344 -2.129 RESID 7 (I): CB 40.154 40.154 41.549 -1.395 RESID 7 (I): H 8.931 8.931 8.660 0.271 RESID 8 (N): N 125.539 125.539 125.434 0.105 RESID 8 (N): HA 5.902 5.902 5.352 0.550 RESID 8 (N): C 176.478 176.478 173.524 2.954 RESID 8 (N): CA 51.104 51.104 52.231 -1.127 RESID 8 (N): CB 42.582 42.582 41.641 0.941 RESID 8 (N): H 8.634 8.634 8.766 -0.132 RESID 9 (T): N 118.493 118.493 120.172 -1.679 RESID 9 (T): HA 4.739 4.739 4.825 -0.086 RESID 9 (T): C 170.114 170.114 174.806 -4.692 RESID 9 (T): CA 60.689 60.689 59.497 1.192 RESID 9 (T): CB 67.766 67.766 70.598 -2.832 RESID 9 (T): H 8.044 8.044 8.581 -0.537 RESID 10 (N): N 123.266 123.266 123.243 0.023 RESID 10 (N): HA 4.967 4.967 4.765 0.202 RESID 10 (N): C 174.601 174.601 175.075 -0.474 RESID 10 (N): CA 51.844 51.844 54.065 -2.221 RESID 10 (N): CB 39.316 39.316 38.931 0.385 RESID 10 (N): H 8.440 8.440 8.536 -0.096 RESID 11 (N): N 120.920 120.920 119.918 1.002 RESID 11 (N): HA 4.693 4.693 4.946 -0.253 RESID 11 (N): C 174.333 174.333 175.118 -0.785 RESID 11 (N): CA 52.436 52.436 52.438 -0.002 RESID 11 (N): CB 38.349 38.349 39.311 -0.962 RESID 11 (N): H 8.366 8.366 7.643 0.723 RESID 12 (D): N 126.315 126.315 123.925 2.390 RESID 12 (D): HA 4.273 4.273 4.265 0.008 RESID 12 (D): C 178.089 178.089 177.291 0.798 RESID 12 (D): CA 57.608 57.608 57.502 0.106 RESID 12 (D): CB 41.161 41.161 40.805 0.356 RESID 12 (D): H 8.586 8.586 8.915 -0.329 RESID 13 (E): N 119.325 119.325 119.801 -0.476 RESID 13 (E): HA 4.026 4.026 4.013 0.013 RESID 13 (E): C 178.893 178.893 178.613 0.280 RESID 13 (E): CA 59.006 59.006 59.089 -0.083 RESID 13 (E): CB 28.709 28.709 29.355 -0.646 RESID 13 (E): H 8.289 8.289 8.380 -0.091 RESID 14 (L): N 121.683 121.683 118.545 3.138 RESID 14 (L): HA 3.985 3.985 4.126 -0.141 RESID 14 (L): C 178.309 178.309 179.035 -0.726 RESID 14 (L): CA 57.261 57.261 57.280 -0.019 RESID 14 (L): CB 40.105 40.105 41.002 -0.897 RESID 14 (L): H 7.577 7.577 7.572 0.005 RESID 15 (I): N 119.483 119.483 119.359 0.124 RESID 15 (I): HA 3.219 3.219 3.601 -0.382 RESID 15 (I): C 177.138 177.138 178.009 -0.871 RESID 15 (I): CA 66.590 66.590 65.377 1.213 RESID 15 (I): CB 37.424 37.424 37.635 -0.211 RESID 15 (I): H 8.238 8.238 7.195 1.043 RESID 16 (K): N 117.596 117.596 118.799 -1.203 RESID 16 (K): HA 3.843 3.843 4.083 -0.240 RESID 16 (K): C 179.577 179.577 178.939 0.638 RESID 16 (K): CA 60.169 60.169 59.187 0.982 RESID 16 (K): CB 32.164 32.164 32.075 0.089 RESID 16 (K): H 7.604 7.604 7.535 0.069 RESID 17 (K): N 118.832 118.832 120.324 -1.492 RESID 17 (K): HA 3.992 3.992 4.072 -0.080 RESID 17 (K): C 179.380 179.380 179.043 0.337 RESID 17 (K): CA 59.840 59.840 59.607 0.233 RESID 17 (K): CB 33.065 33.065 32.464 0.601 RESID 17 (K): H 7.583 7.583 7.706 -0.123 RESID 18 (I): N 120.961 120.961 120.066 0.895 RESID 18 (I): HA 3.372 3.372 3.648 -0.276 RESID 18 (I): C 176.967 176.967 177.580 -0.613 RESID 18 (I): CA 65.474 65.474 64.980 0.494 RESID 18 (I): CB 37.556 37.556 37.678 -0.122 RESID 18 (I): H 8.785 8.785 8.174 0.611 RESID 19 (K): N 118.324 118.324 119.871 -1.547 RESID 19 (K): HA 3.680 3.680 3.894 -0.214 RESID 19 (K): C 177.746 177.746 178.837 -1.091 RESID 19 (K): CA 60.853 60.853 60.289 0.564 RESID 19 (K): CB 32.326 32.326 32.127 0.199 RESID 19 (K): H 8.532 8.532 7.760 0.772 RESID 20 (K): N 116.284 116.284 117.524 -1.240 RESID 20 (K): HA 4.087 4.087 4.161 -0.074 RESID 20 (K): C 178.406 178.406 179.124 -0.718 RESID 20 (K): CA 58.539 58.539 58.470 0.069 RESID 20 (K): CB 31.981 31.981 31.853 0.128 RESID 20 (K): H 7.303 7.303 7.412 -0.109 RESID 21 (E): N 118.488 118.488 119.042 -0.554 RESID 21 (E): HA 3.963 3.963 4.075 -0.112 RESID 21 (E): C 179.088 179.088 179.346 -0.258 RESID 21 (E): CA 58.894 58.894 58.932 -0.038 RESID 21 (E): CB 29.434 29.434 29.628 -0.194 RESID 21 (E): H 7.665 7.665 7.890 -0.225 RESID 22 (V): N 109.032 109.032 114.088 -5.056 RESID 22 (V): HA 4.132 4.132 4.189 -0.057 RESID 22 (V): CA 62.799 62.799 64.181 -1.382 RESID 22 (V): CB 29.829 29.829 31.772 -1.943 RESID 22 (V): H 8.037 8.037 8.108 -0.071 RESID 24 (N): HA 4.717 4.717 4.622 0.095 RESID 24 (N): CA 58.808 58.808 55.083 3.725 RESID 24 (N): CB 38.171 38.171 38.705 -0.534 RESID 25 (Q): HA 4.646 4.646 4.584 0.062 RESID 25 (Q): C 175.692 175.692 176.691 -0.999 RESID 25 (Q): CB 29.018 29.018 29.512 -0.495 RESID 26 (G): N 106.368 106.368 107.274 -0.906 RESID 26 (G): C 174.382 174.382 174.441 -0.059 RESID 26 (G): CA 45.957 45.957 45.559 0.399 RESID 26 (G): H 8.020 8.020 7.851 0.169 RESID 27 (Y): N 119.082 119.082 119.477 -0.395 RESID 27 (Y): HA 4.433 4.433 4.944 -0.511 RESID 27 (Y): C 174.528 174.528 175.636 -1.108 RESID 27 (Y): CA 58.054 58.054 56.642 1.412 RESID 27 (Y): CB 39.005 39.005 38.531 0.474 RESID 27 (Y): H 7.845 7.845 8.054 -0.209 RESID 28 (Q): N 120.362 120.362 124.201 -3.839 RESID 28 (Q): HA 4.499 4.499 4.298 0.201 RESID 28 (Q): C 174.625 174.625 175.639 -1.014 RESID 28 (Q): CA 54.380 54.380 55.425 -1.045 RESID 28 (Q): CB 30.455 30.455 28.748 1.707 RESID 28 (Q): H 8.338 8.338 8.158 0.180 RESID 29 (V): N 123.482 123.482 125.578 -2.096 RESID 29 (V): HA 5.043 5.043 4.478 0.565 RESID 29 (V): C 175.820 175.820 176.341 -0.521 RESID 29 (V): CA 61.488 61.488 62.720 -1.232 RESID 29 (V): CB 32.473 32.473 32.169 0.304 RESID 29 (V): H 8.776 8.776 8.422 0.354 RESID 30 (R): N 127.787 127.787 128.388 -0.601 RESID 30 (R): HA 4.740 4.740 4.648 0.092 RESID 30 (R): C 173.332 173.332 174.693 -1.361 RESID 30 (R): CA 53.788 53.788 53.196 0.592 RESID 30 (R): CB 32.391 32.391 31.559 0.832 RESID 30 (R): H 9.135 9.135 8.908 0.227 RESID 31 (D): N 121.895 121.895 125.387 -3.492 RESID 31 (D): HA 5.210 5.210 5.053 0.157 RESID 31 (D): C 175.282 175.282 175.643 -0.361 RESID 31 (D): CA 53.370 53.370 54.156 -0.786 RESID 31 (D): CB 42.722 42.722 42.064 0.658 RESID 31 (D): H 8.377 8.377 8.630 -0.253 RESID 32 (V): N 120.426 120.426 124.737 -4.311 RESID 32 (V): HA 4.248 4.248 4.382 -0.134 RESID 32 (V): C 174.114 174.114 174.351 -0.237 RESID 32 (V): CA 61.557 61.557 61.644 -0.087 RESID 32 (V): CB 33.884 33.884 33.681 0.203 RESID 32 (V): H 8.441 8.441 8.587 -0.146 RESID 33 (N): N 122.700 122.700 122.308 0.392 RESID 33 (N): HA 4.977 4.977 4.927 0.050 RESID 33 (N): C 174.235 174.235 173.638 0.597 RESID 33 (N): CA 53.396 53.396 53.032 0.364 RESID 33 (N): CB 40.869 40.869 41.216 -0.347 RESID 33 (N): H 9.550 9.550 8.755 0.795 RESID 34 (D): N 114.885 114.885 118.858 -3.973 RESID 34 (D): HA 4.703 4.703 4.928 -0.225 RESID 34 (D): C 175.626 175.626 176.374 -0.748 RESID 34 (D): CA 53.483 53.483 53.517 -0.034 RESID 34 (D): CB 42.396 42.396 44.762 -2.366 RESID 34 (D): H 7.616 7.616 7.758 -0.142 RESID 35 (S): N 114.381 114.381 118.744 -4.363 RESID 35 (S): HA 4.046 4.046 4.177 -0.131 RESID 35 (S): C 175.991 175.991 175.799 0.192 RESID 35 (S): CA 61.446 61.446 61.691 -0.245 RESID 35 (S): CB 62.764 62.764 63.090 -0.326 RESID 35 (S): H 8.869 8.869 8.950 -0.081 RESID 36 (D): N 124.695 124.695 122.228 2.467 RESID 36 (D): HA 4.519 4.519 4.503 0.016 RESID 36 (D): C 179.136 179.136 178.533 0.603 RESID 36 (D): CA 57.668 57.668 57.564 0.104 RESID 36 (D): CB 40.284 40.284 40.330 -0.046 RESID 36 (D): H 8.388 8.388 8.750 -0.362 RESID 37 (E): N 122.449 122.449 119.730 2.719 RESID 37 (E): HA 4.059 4.059 4.147 -0.088 RESID 37 (E): C 178.698 178.698 179.022 -0.324 RESID 37 (E): CA 59.209 59.209 58.753 0.456 RESID 37 (E): CB 29.721 29.721 29.131 0.590 RESID 37 (E): H 9.009 9.009 8.429 0.580 RESID 38 (L): N 119.580 119.580 121.877 -2.297 RESID 38 (L): HA 3.911 3.911 3.982 -0.071 RESID 38 (L): C 177.649 177.649 178.443 -0.794 RESID 38 (L): CA 59.133 59.133 58.405 0.728 RESID 38 (L): CB 41.069 41.069 41.984 -0.915 RESID 38 (L): H 8.203 8.203 8.042 0.161 RESID 39 (K): N 118.404 118.404 118.892 -0.488 RESID 39 (K): HA 3.841 3.841 3.864 -0.023 RESID 39 (K): C 179.577 179.577 179.009 0.568 RESID 39 (K): CA 59.866 59.866 59.787 0.079 RESID 39 (K): CB 32.048 32.048 32.147 -0.099 RESID 39 (K): H 7.829 7.829 7.728 0.101 RESID 40 (K): N 119.271 119.271 118.546 0.725 RESID 40 (K): HA 4.022 4.022 3.932 0.090 RESID 40 (K): C 179.577 179.577 179.298 0.279 RESID 40 (K): CA 59.590 59.590 59.150 0.440 RESID 40 (K): CB 32.400 32.400 31.844 0.556 RESID 40 (K): H 7.779 7.779 7.907 -0.128 RESID 41 (E): N 119.647 119.647 118.502 1.145 RESID 41 (E): HA 4.263 4.263 4.128 0.135 RESID 41 (E): C 179.504 179.504 179.216 0.288 RESID 41 (E): CA 58.074 58.074 58.727 -0.653 RESID 41 (E): CB 28.246 28.246 29.256 -1.010 RESID 41 (E): H 8.721 8.721 7.839 0.882 RESID 42 (M): N 118.114 118.114 118.456 -0.342 RESID 42 (M): HA 4.383 4.383 4.277 0.106 RESID 42 (M): C 179.185 179.185 178.680 0.505 RESID 42 (M): CA 57.054 57.054 57.149 -0.095 RESID 42 (M): CB 31.254 31.254 31.605 -0.351 RESID 42 (M): H 8.779 8.779 7.772 1.007 RESID 43 (K): N 120.740 120.740 119.519 1.221 RESID 43 (K): HA 4.088 4.088 4.059 0.029 RESID 43 (K): C 178.187 178.187 179.322 -1.135 RESID 43 (K): CA 59.390 59.390 58.651 0.739 RESID 43 (K): CB 31.962 31.962 31.700 0.262 RESID 43 (K): H 7.499 7.499 8.038 -0.539 RESID 44 (K): N 118.269 118.269 119.277 -1.008 RESID 44 (K): HA 4.061 4.061 4.276 -0.215 RESID 44 (K): C 179.601 179.601 179.232 0.369 RESID 44 (K): CA 59.500 59.500 58.326 1.174 RESID 44 (K): CB 32.070 32.070 32.020 0.049 RESID 44 (K): H 7.445 7.445 7.515 -0.070 RESID 45 (L): N 117.785 117.785 118.399 -0.614 RESID 45 (L): HA 4.148 4.148 4.043 0.105 RESID 45 (L): C 178.357 178.357 179.207 -0.850 RESID 45 (L): CA 57.187 57.187 57.879 -0.692 RESID 45 (L): CB 41.773 41.773 41.395 0.378 RESID 45 (L): H 8.161 8.161 7.966 0.195 RESID 46 (A): N 118.538 118.538 119.705 -1.167 RESID 46 (A): HA 4.252 4.252 4.385 -0.133 RESID 46 (A): C 178.893 178.893 178.493 0.400 RESID 46 (A): CA 53.672 53.672 53.592 0.080 RESID 46 (A): CB 18.882 18.882 18.907 -0.025 RESID 46 (A): H 7.637 7.637 7.418 0.219 RESID 47 (E): N 115.492 115.492 117.274 -1.782 RESID 47 (E): HA 4.250 4.250 4.160 0.090 RESID 47 (E): C 176.478 176.478 176.590 -0.112 RESID 47 (E): CA 56.931 56.931 57.481 -0.550 RESID 47 (E): CB 30.417 30.417 30.076 0.341 RESID 47 (E): H 7.713 7.713 7.786 -0.073 RESID 48 (E): N 120.573 120.573 119.233 1.340 RESID 48 (E): HA 4.373 4.373 4.499 -0.126 RESID 48 (E): C 173.624 173.624 175.799 -2.175 RESID 48 (E): CA 56.021 56.021 55.174 0.847 RESID 48 (E): CB 29.910 29.910 30.318 -0.408 RESID 48 (E): H 7.748 7.748 7.624 0.124 RESID 49 (K): N 124.420 124.420 126.280 -1.860 RESID 49 (K): HA 4.318 4.318 4.456 -0.138 RESID 49 (K): C 176.843 176.843 176.590 0.253 RESID 49 (K): CA 56.517 56.517 55.568 0.949 RESID 49 (K): CB 32.462 32.462 32.491 -0.029 RESID 49 (K): H 8.607 8.607 8.578 0.029 RESID 50 (N): N 117.993 117.993 119.053 -1.060 RESID 50 (N): HA 4.624 4.624 4.613 0.011 RESID 50 (N): C 176.454 176.454 175.477 0.977 RESID 50 (N): CA 53.555 53.555 53.576 -0.021 RESID 50 (N): CB 39.036 39.036 39.778 -0.742 RESID 50 (N): H 8.723 8.723 7.882 0.841 RESID 51 (F): N 120.700 120.700 123.548 -2.848 RESID 51 (F): HA 4.758 4.758 4.700 0.058 RESID 51 (F): CA 57.935 57.935 58.373 -0.438 RESID 51 (F): CB 38.975 38.975 38.211 0.764 RESID 51 (F): H 8.341 8.341 8.860 -0.519 RESID 52 (E): HA 4.258 4.258 4.601 -0.343 RESID 52 (E): C 173.600 173.600 175.192 -1.592 RESID 52 (E): CA 56.254 56.254 53.972 2.282 RESID 52 (E): CB 33.459 33.459 33.221 0.237 RESID 53 (K): N 119.964 119.964 126.093 -6.129 RESID 53 (K): HA 4.689 4.689 4.604 0.085 RESID 53 (K): C 174.430 174.430 175.466 -1.036 RESID 53 (K): CA 55.356 55.356 55.781 -0.425 RESID 53 (K): CB 31.445 31.445 31.830 -0.385 RESID 53 (K): H 7.962 7.962 8.550 -0.588 RESID 54 (I): N 124.730 124.730 124.811 -0.081 RESID 54 (I): HA 4.846 4.846 4.464 0.382 RESID 54 (I): C 173.089 173.089 174.603 -1.514 RESID 54 (I): CA 59.264 59.264 58.465 0.798 RESID 54 (I): CB 41.953 41.953 38.736 3.217 RESID 54 (I): H 8.804 8.804 8.785 0.019 RESID 55 (L): N 130.086 130.086 129.659 0.427 RESID 55 (L): HA 5.641 5.641 5.108 0.533 RESID 55 (L): C 174.430 174.430 175.182 -0.752 RESID 55 (L): CA 53.502 53.502 53.689 -0.187 RESID 55 (L): CB 45.202 45.202 44.886 0.316 RESID 55 (L): H 9.103 9.103 8.545 0.558 RESID 56 (I): N 125.983 125.983 126.490 -0.507 RESID 56 (I): HA 5.057 5.057 4.764 0.293 RESID 56 (I): C 174.089 174.089 175.163 -1.074 RESID 56 (I): CA 59.110 59.110 58.655 0.455 RESID 56 (I): CB 39.823 39.823 38.404 1.419 RESID 56 (I): H 9.182 9.182 8.896 0.286 RESID 57 (I): N 127.241 127.241 128.654 -1.413 RESID 57 (I): HA 4.912 4.912 4.734 0.178 RESID 57 (I): C 174.869 174.869 175.027 -0.158 RESID 57 (I): CA 59.255 59.255 60.653 -1.397 RESID 57 (I): CB 38.951 38.951 39.524 -0.573 RESID 57 (I): H 8.541 8.541 8.780 -0.239 RESID 58 (S): N 119.270 119.270 121.372 -2.102 RESID 58 (S): HA 5.007 5.007 5.369 -0.361 RESID 58 (S): C 174.211 174.211 173.983 0.228 RESID 58 (S): CA 56.727 56.727 56.439 0.288 RESID 58 (S): CB 66.615 66.615 65.425 1.190 RESID 58 (S): H 8.810 8.810 8.234 0.576 RESID 59 (N): N 122.382 122.382 124.990 -2.608 RESID 59 (N): HA 4.711 4.711 4.737 -0.026 RESID 59 (N): C 174.795 174.795 175.102 -0.307 RESID 59 (N): CA 52.507 52.507 55.272 -2.765 RESID 59 (N): CB 38.962 38.962 39.365 -0.403 RESID 59 (N): H 8.794 8.794 8.766 0.028 RESID 60 (D): N 119.744 119.744 120.683 -0.939 RESID 60 (D): HA 4.863 4.863 4.810 0.053 RESID 60 (D): C 176.015 176.015 176.162 -0.147 RESID 60 (D): CA 53.097 53.097 53.953 -0.856 RESID 60 (D): CB 42.949 42.949 41.808 1.141 RESID 60 (D): H 7.857 7.857 7.549 0.308 RESID 61 (K): N 125.818 125.818 125.889 -0.071 RESID 61 (K): HA 3.722 3.722 4.051 -0.329 RESID 61 (K): C 177.673 177.673 177.981 -0.308 RESID 61 (K): CA 59.632 59.632 59.208 0.424 RESID 61 (K): CB 31.518 31.518 31.963 -0.445 RESID 61 (K): H 8.904 8.904 8.710 0.194 RESID 62 (Q): N 118.918 118.918 120.552 -1.634 RESID 62 (Q): HA 4.105 4.105 4.068 0.037 RESID 62 (Q): C 178.747 178.747 177.842 0.905 RESID 62 (Q): CA 58.301 58.301 59.303 -1.002 RESID 62 (Q): CB 27.448 27.448 28.196 -0.748 RESID 62 (Q): H 8.434 8.434 8.223 0.211 RESID 63 (L): N 120.071 120.071 119.123 0.948 RESID 63 (L): HA 4.134 4.134 4.113 0.021 RESID 63 (L): C 178.552 178.552 179.457 -0.905 RESID 63 (L): CA 56.643 56.643 57.105 -0.462 RESID 63 (L): CB 40.894 40.894 41.401 -0.507 RESID 63 (L): H 7.671 7.671 8.098 -0.427 RESID 64 (L): N 117.705 117.705 120.934 -3.229 RESID 64 (L): HA 3.907 3.907 3.896 0.011 RESID 64 (L): C 172.526 172.526 178.181 -5.655 RESID 64 (L): CA 57.778 57.778 58.579 -0.801 RESID 64 (L): CB 41.350 41.350 41.844 -0.494 RESID 64 (L): H 7.626 7.626 8.089 -0.463 RESID 65 (K): N 118.311 118.311 118.965 -0.654 RESID 65 (K): HA 3.794 3.794 3.892 -0.098 RESID 65 (K): C 178.479 178.479 179.014 -0.535 RESID 65 (K): CA 60.226 60.226 60.031 0.195 RESID 65 (K): CB 32.266 32.266 32.194 0.072 RESID 65 (K): H 8.038 8.038 7.771 0.267 RESID 66 (E): N 119.362 119.362 118.588 0.774 RESID 66 (E): HA 4.026 4.026 4.053 -0.027 RESID 66 (E): C 178.893 178.893 179.140 -0.247 RESID 66 (E): CA 59.119 59.119 58.738 0.381 RESID 66 (E): CB 29.262 29.262 29.175 0.087 RESID 66 (E): H 7.803 7.803 7.896 -0.093 RESID 67 (M): N 118.398 118.398 120.289 -1.891 RESID 67 (M): HA 3.948 3.948 4.080 -0.132 RESID 67 (M): C 177.527 177.527 178.227 -0.700 RESID 67 (M): CA 59.963 59.963 58.279 1.684 RESID 67 (M): CB 33.443 33.443 32.292 1.151 RESID 67 (M): H 8.394 8.394 7.875 0.519 RESID 68 (L): N 118.269 118.269 118.317 -0.048 RESID 68 (L): HA 3.779 3.779 3.657 0.122 RESID 68 (L): C 178.869 178.869 179.431 -0.562 RESID 68 (L): CA 57.941 57.941 57.770 0.171 RESID 68 (L): CB 40.875 40.875 41.023 -0.148 RESID 68 (L): H 8.471 8.471 7.956 0.515 RESID 69 (E): N 118.681 118.681 118.885 -0.204 RESID 69 (E): HA 4.055 4.055 4.040 0.015 RESID 69 (E): C 179.063 179.063 179.085 -0.022 RESID 69 (E): CA 59.424 59.424 59.238 0.186 RESID 69 (E): CB 29.140 29.140 29.603 -0.463 RESID 69 (E): H 7.627 7.627 7.869 -0.242 RESID 70 (L): N 119.503 119.503 119.964 -0.461 RESID 70 (L): HA 4.161 4.161 4.016 0.145 RESID 70 (L): C 179.699 179.699 179.144 0.555 RESID 70 (L): CA 57.774 57.774 57.814 -0.040 RESID 70 (L): CB 41.944 41.944 41.925 0.019 RESID 70 (L): H 7.717 7.717 7.787 -0.070 RESID 71 (I): N 116.791 116.791 118.803 -2.012 RESID 71 (I): HA 3.737 3.737 3.607 0.130 RESID 71 (I): C 178.357 178.357 178.017 0.340 RESID 71 (I): CA 64.242 64.242 65.115 -0.873 RESID 71 (I): CB 37.901 37.901 37.518 0.383 RESID 71 (I): H 8.598 8.598 8.094 0.504 RESID 72 (S): N 116.517 116.517 115.532 0.985 RESID 72 (S): HA 4.365 4.365 4.167 0.198 RESID 72 (S): C 176.845 176.845 175.932 0.913 RESID 72 (S): CA 61.365 61.365 61.808 -0.443 RESID 72 (S): CB 62.780 62.780 63.235 -0.455 RESID 72 (S): H 8.023 8.023 8.278 -0.255 RESID 73 (K): N 120.731 120.731 119.655 1.076 RESID 73 (K): HA 4.291 4.291 4.086 0.205 RESID 73 (K): C 177.771 177.771 177.703 0.068 RESID 73 (K): CA 57.476 57.476 58.309 -0.833 RESID 73 (K): CB 32.146 32.146 32.463 -0.317 RESID 73 (K): H 7.723 7.723 7.563 0.160 RESID 74 (L): N 117.572 117.572 117.218 0.354 RESID 74 (L): HA 4.227 4.227 4.070 0.157 RESID 74 (L): C 177.332 177.332 177.229 0.103 RESID 74 (L): CA 55.199 55.199 55.150 0.049 RESID 74 (L): CB 41.486 41.486 42.352 -0.866 RESID 74 (L): H 7.609 7.609 7.239 0.370 RESID 75 (G): N 105.991 105.991 105.941 0.050 RESID 75 (G): C 174.771 174.771 173.756 1.015 RESID 75 (G): CA 45.842 45.842 45.254 0.588 RESID 75 (G): H 7.925 7.925 7.852 0.073 RESID 76 (Y): N 118.452 118.452 117.655 0.797 RESID 76 (Y): HA 4.778 4.778 5.009 -0.231 RESID 76 (Y): C 175.234 175.234 175.547 -0.313 RESID 76 (Y): CA 55.504 55.504 54.997 0.507 RESID 76 (Y): CB 37.962 37.962 40.771 -2.809 RESID 76 (Y): H 7.366 7.366 7.327 0.039 RESID 77 (K): N 122.866 122.866 123.450 -0.584 RESID 77 (K): HA 4.548 4.548 4.354 0.194 RESID 77 (K): C 174.138 174.138 175.332 -1.194 RESID 77 (K): CA 55.070 55.070 55.596 -0.526 RESID 77 (K): CB 32.217 32.217 32.359 -0.142 RESID 77 (K): H 8.290 8.290 8.405 -0.115 RESID 78 (V): N 124.071 124.071 126.998 -2.927 RESID 78 (V): HA 5.166 5.166 5.247 -0.081 RESID 78 (V): C 174.162 174.162 174.900 -0.738 RESID 78 (V): CA 60.229 60.229 61.107 -0.878 RESID 78 (V): CB 34.355 34.355 33.670 0.685 RESID 78 (V): H 7.830 7.830 8.306 -0.476 RESID 79 (F): N 126.174 126.174 125.394 0.780 RESID 79 (F): HA 4.567 4.567 4.430 0.137 RESID 79 (F): C 173.357 173.357 174.070 -0.713 RESID 79 (F): CA 55.953 55.953 56.445 -0.492 RESID 79 (F): CB 40.184 40.184 40.595 -0.411 RESID 79 (F): H 8.374 8.374 8.414 -0.040 RESID 80 (L): N 123.959 123.959 126.221 -2.262 RESID 80 (L): HA 5.546 5.546 5.514 0.032 RESID 80 (L): C 173.503 173.503 174.594 -1.091 RESID 80 (L): CA 53.998 53.998 52.886 1.112 RESID 80 (L): CB 45.667 45.667 45.611 0.056 RESID 80 (L): H 8.601 8.601 8.862 -0.261 RESID 81 (L): N 126.694 126.694 128.657 -1.963 RESID 81 (L): HA 5.269 5.269 5.432 -0.163 RESID 81 (L): C 173.649 173.649 174.544 -0.895 RESID 81 (L): CA 53.064 53.064 53.225 -0.161 RESID 81 (L): CB 45.777 45.777 45.337 0.440 RESID 81 (L): H 9.063 9.063 8.757 0.306 RESID 82 (L): N 124.888 124.888 127.818 -2.930 RESID 82 (L): HA 4.911 4.911 5.015 -0.104 RESID 82 (L): C 174.479 174.479 175.123 -0.644 RESID 82 (L): CA 53.135 53.135 53.727 -0.592 RESID 82 (L): CB 44.222 44.222 43.333 0.889 RESID 82 (L): H 8.864 8.864 9.010 -0.146 RESID 83 (Q): N 122.153 122.153 125.409 -3.256 RESID 83 (Q): HA 5.260 5.260 5.258 0.002 RESID 83 (Q): C 174.333 174.333 174.249 0.084 RESID 83 (Q): CA 54.586 54.586 54.405 0.181 RESID 83 (Q): CB 29.870 29.870 31.335 -1.465 RESID 83 (Q): H 8.437 8.437 8.731 -0.294 RESID 84 (D): N 124.451 124.451 125.937 -1.486 RESID 84 (D): HA 4.502 4.502 4.916 -0.414 RESID 84 (D): C 174.308 174.308 175.916 -1.608 RESID 84 (D): CA 54.015 54.015 53.162 0.853 RESID 84 (D): CB 43.771 43.771 44.276 -0.505 RESID 84 (D): H 8.205 8.205 8.221 -0.016 RESID 85 (Q): N 120.202 120.202 121.100 -0.898 RESID 85 (Q): HA 4.334 4.334 4.173 0.161 RESID 85 (Q): C 175.431 175.431 175.600 -0.169 RESID 85 (Q): CA 56.595 56.595 57.202 -0.607 RESID 85 (Q): CB 29.334 29.334 29.149 0.185 RESID 85 (Q): H 8.617 8.617 8.593 0.024 RESID 86 (D): N 120.508 120.508 123.074 -2.566 RESID 86 (D): HA 4.685 4.685 4.914 -0.229 RESID 86 (D): C 175.747 175.747 175.539 0.208 RESID 86 (D): CA 53.512 53.512 53.580 -0.068 RESID 86 (D): CB 40.957 40.957 41.265 -0.308 RESID 86 (D): H 8.691 8.691 8.008 0.683 RESID 87 (E): N 123.604 123.604 122.493 1.111 RESID 87 (E): HA 4.035 4.035 3.963 0.072 RESID 87 (E): C 177.771 177.771 177.492 0.279 RESID 87 (E): CA 58.522 58.522 59.405 -0.883 RESID 87 (E): CB 29.575 29.575 29.696 -0.121 RESID 87 (E): H 8.642 8.642 8.537 0.105 RESID 88 (N): N 118.838 118.838 117.811 1.027 RESID 88 (N): HA 4.561 4.561 4.407 0.154 RESID 88 (N): C 177.089 177.089 177.698 -0.609 RESID 88 (N): CA 55.642 55.642 56.437 -0.795 RESID 88 (N): CB 38.166 38.166 37.631 0.535 RESID 88 (N): H 8.527 8.527 8.499 0.028 RESID 89 (E): N 120.947 120.947 120.394 0.553 RESID 89 (E): HA 4.147 4.147 4.460 -0.313 RESID 89 (E): C 178.357 178.357 178.856 -0.499 RESID 89 (E): CA 58.251 58.251 58.130 0.121 RESID 89 (E): CB 29.244 29.244 29.499 -0.255 RESID 89 (E): H 8.221 8.221 7.716 0.505 RESID 90 (L): N 119.582 119.582 122.029 -2.447 RESID 90 (L): HA 4.205 4.205 4.111 0.094 RESID 90 (L): C 177.917 177.917 178.473 -0.556 RESID 90 (L): CA 56.944 56.944 58.039 -1.095 RESID 90 (L): CB 42.456 42.456 41.839 0.617 RESID 90 (L): H 8.047 8.047 7.881 0.166 RESID 91 (E): N 119.029 119.029 119.392 -0.363 RESID 91 (E): HA 4.073 4.073 3.940 0.133 RESID 91 (E): C 178.284 178.284 178.627 -0.343 RESID 91 (E): CA 59.129 59.129 59.921 -0.792 RESID 91 (E): CB 28.970 28.970 29.372 -0.402 RESID 91 (E): H 7.940 7.940 8.082 -0.142 RESID 92 (E): N 118.667 118.667 119.588 -0.921 RESID 92 (E): HA 4.032 4.032 4.056 -0.024 RESID 92 (E): C 178.103 178.103 179.231 -1.128 RESID 92 (E): CA 59.252 59.252 59.109 0.143 RESID 92 (E): CB 28.932 28.932 29.655 -0.723 RESID 92 (E): H 8.088 8.088 7.610 0.478 RESID 93 (F): N 120.118 120.118 119.551 0.567 RESID 93 (F): HA 4.340 4.340 4.230 0.110 RESID 93 (F): C 176.894 176.894 177.288 -0.394 RESID 93 (F): CA 60.445 60.445 59.683 0.762 RESID 93 (F): CB 38.987 38.987 39.239 -0.251 RESID 93 (F): H 8.103 8.103 8.448 -0.345 RESID 94 (K): N 118.941 118.941 120.589 -1.648 RESID 94 (K): HA 3.617 3.617 3.900 -0.283 RESID 94 (K): C 177.600 177.600 178.922 -1.322 RESID 94 (K): CA 60.076 60.076 59.425 0.651 RESID 94 (K): CB 32.465 32.465 32.258 0.207 RESID 94 (K): H 8.606 8.606 8.091 0.515 RESID 95 (R): N 117.194 117.194 117.703 -0.509 RESID 95 (R): HA 4.150 4.150 4.031 0.119 RESID 95 (R): C 179.404 179.404 178.998 0.406 RESID 95 (R): CA 59.103 59.103 59.019 0.084 RESID 95 (R): CB 29.819 29.819 30.041 -0.222 RESID 95 (R): H 8.159 8.159 8.101 0.058 RESID 96 (K): N 119.582 119.582 120.987 -1.405 RESID 96 (K): HA 4.065 4.065 4.069 -0.004 RESID 96 (K): C 179.034 179.034 178.861 0.173 RESID 96 (K): CA 58.934 58.934 59.070 -0.136 RESID 96 (K): CB 32.069 32.069 32.047 0.022 RESID 96 (K): H 7.786 7.786 7.974 -0.188 RESID 97 (I): N 118.550 118.550 117.959 0.591 RESID 97 (I): HA 3.938 3.938 4.033 -0.095 RESID 97 (I): C 178.284 178.284 177.738 0.546 RESID 97 (I): CA 62.569 62.569 64.213 -1.644 RESID 97 (I): CB 37.206 37.206 37.804 -0.598 RESID 97 (I): H 7.831 7.831 7.331 0.500 RESID 98 (E): N 121.984 121.984 121.364 0.620 RESID 98 (E): HA 4.336 4.336 4.331 0.005 RESID 98 (E): C 180.040 180.040 178.485 1.555 RESID 98 (E): CA 58.950 58.950 58.744 0.206 RESID 98 (E): CB 29.435 29.435 29.520 -0.085 RESID 98 (E): H 8.670 8.670 8.126 0.544 RESID 99 (S): N 115.499 115.499 114.712 0.787 RESID 99 (S): HA 4.343 4.343 4.290 0.053 RESID 99 (S): C 174.820 174.820 176.334 -1.514 RESID 99 (S): CA 60.410 60.410 60.365 0.045 RESID 99 (S): CB 62.680 62.680 63.281 -0.600 RESID 99 (S): H 8.099 8.099 7.653 0.446 RESID 100 (Q): N 119.301 119.301 119.189 0.112 RESID 100 (Q): HA 4.310 4.310 4.323 -0.013 RESID 100 (Q): C 175.857 175.857 175.625 0.232 RESID 100 (Q): CA 55.926 55.926 55.589 0.337 RESID 100 (Q): CB 29.212 29.212 29.021 0.191 RESID 100 (Q): H 7.623 7.623 7.385 0.238 RESID 101 (G): N 105.765 105.765 105.768 -0.003 RESID 101 (G): C 173.748 173.748 174.039 -0.291 RESID 101 (G): CA 45.203 45.203 44.975 0.228 RESID 101 (G): H 7.945 7.945 7.428 0.517 RESID 102 (Y): N 117.993 117.993 117.927 0.066 RESID 102 (Y): HA 4.672 4.672 4.498 0.174 RESID 102 (Y): C 174.747 174.747 174.731 0.016 RESID 102 (Y): CA 56.254 56.254 56.548 -0.294 RESID 102 (Y): CB 39.048 39.048 40.549 -1.501 RESID 102 (Y): H 6.890 6.890 7.414 -0.524 RESID 103 (E): N 122.864 122.864 123.952 -1.088 RESID 103 (E): HA 4.507 4.507 4.388 0.119 RESID 103 (E): C 174.162 174.162 174.886 -0.724 RESID 103 (E): CA 56.384 56.384 55.867 0.517 RESID 103 (E): CB 30.371 30.371 28.865 1.506 RESID 103 (E): H 8.318 8.318 8.782 -0.464 RESID 104 (V): N 124.342 124.342 126.347 -2.005 RESID 104 (V): HA 5.228 5.228 4.719 0.509 RESID 104 (V): C 174.235 174.235 175.649 -1.414 RESID 104 (V): CA 59.280 59.280 61.079 -1.799 RESID 104 (V): CB 34.167 34.167 32.792 1.375 RESID 104 (V): H 8.651 8.651 7.928 0.723 RESID 105 (R): N 124.856 124.856 128.293 -3.437 RESID 105 (R): HA 4.915 4.915 4.850 0.065 RESID 105 (R): C 173.917 173.917 175.125 -1.208 RESID 105 (R): CA 52.465 52.465 53.066 -0.601 RESID 105 (R): CB 32.955 32.955 33.501 -0.546 RESID 105 (R): H 8.705 8.705 9.010 -0.305 RESID 106 (K): N 121.499 121.499 121.843 -0.344 RESID 106 (K): HA 5.578 5.578 5.553 0.025 RESID 106 (K): C 174.820 174.820 175.323 -0.503 RESID 106 (K): CA 53.868 53.868 54.911 -1.043 RESID 106 (K): CB 35.299 35.299 34.949 0.350 RESID 106 (K): H 8.807 8.807 8.462 0.345 RESID 107 (V): N 118.792 118.792 123.595 -4.803 RESID 107 (V): HA 4.615 4.615 4.541 0.074 RESID 107 (V): C 173.332 173.332 174.598 -1.266 RESID 107 (V): CA 60.222 60.222 59.708 0.514 RESID 107 (V): CB 35.234 35.234 36.139 -0.905 RESID 107 (V): H 8.555 8.555 8.197 0.358 RESID 108 (T): N 114.072 114.072 116.493 -2.421 RESID 108 (T): HA 4.781 4.781 4.559 0.222 RESID 108 (T): C 174.625 174.625 174.560 0.065 RESID 108 (T): CA 62.221 62.221 61.759 0.462 RESID 108 (T): CB 69.975 69.975 70.038 -0.063 RESID 108 (T): H 8.604 8.604 8.727 -0.123 RESID 109 (D): N 122.574 122.574 122.963 -0.389 RESID 109 (D): HA 4.738 4.738 4.751 -0.013 RESID 109 (D): C 175.796 175.796 177.151 -1.355 RESID 109 (D): CA 53.849 53.849 54.270 -0.421 RESID 109 (D): CB 43.688 43.688 42.920 0.768 RESID 109 (D): H 8.036 8.036 7.826 0.210 RESID 110 (D): N 122.852 122.852 122.726 0.126 RESID 110 (D): HA 4.095 4.095 4.285 -0.190 RESID 110 (D): C 177.527 177.527 177.642 -0.115 RESID 110 (D): CA 57.388 57.388 57.425 -0.037 RESID 110 (D): CB 40.301 40.301 40.502 -0.202 RESID 110 (D): H 8.696 8.696 8.769 -0.073 RESID 111 (E): N 119.144 119.144 119.908 -0.764 RESID 111 (E): HA 3.988 3.988 4.104 -0.116 RESID 111 (E): C 179.942 179.942 179.071 0.871 RESID 111 (E): CA 59.357 59.357 59.028 0.329 RESID 111 (E): CB 28.496 28.496 29.298 -0.802 RESID 111 (E): H 8.213 8.213 8.584 -0.371 RESID 112 (E): N 121.400 121.400 119.641 1.759 RESID 112 (E): HA 3.997 3.997 4.139 -0.142 RESID 112 (E): C 178.430 178.430 177.938 0.492 RESID 112 (E): CA 58.749 58.749 58.360 0.389 RESID 112 (E): CB 29.194 29.194 29.363 -0.169 RESID 112 (E): H 8.234 8.234 8.416 -0.182 RESID 113 (A): N 120.316 120.316 122.848 -2.532 RESID 113 (A): HA 3.800 3.800 4.007 -0.207 RESID 113 (A): C 178.430 178.430 179.784 -1.354 RESID 113 (A): CA 55.382 55.382 55.174 0.208 RESID 113 (A): CB 18.602 18.602 18.051 0.551 RESID 113 (A): H 8.118 8.118 7.768 0.350 RESID 114 (L): N 116.901 116.901 117.464 -0.563 RESID 114 (L): HA 3.713 3.713 3.807 -0.094 RESID 114 (L): C 178.431 178.431 179.250 -0.819 RESID 114 (L): CA 57.675 57.675 57.606 0.069 RESID 114 (L): CB 40.936 40.936 41.418 -0.482 RESID 114 (L): H 7.743 7.743 7.607 0.136 RESID 115 (K): N 119.066 119.066 118.250 0.816 RESID 115 (K): HA 3.800 3.800 3.951 -0.151 RESID 115 (K): C 179.404 179.404 179.125 0.279 RESID 115 (K): CA 59.883 59.883 59.426 0.457 RESID 115 (K): CB 32.178 32.178 32.154 0.024 RESID 115 (K): H 7.617 7.617 7.252 0.365 RESID 116 (I): N 120.613 120.613 119.853 0.760 RESID 116 (I): HA 3.460 3.460 3.639 -0.179 RESID 116 (I): C 177.016 177.016 177.581 -0.565 RESID 116 (I): CA 64.122 64.122 63.048 1.074 RESID 116 (I): CB 36.323 36.323 36.454 -0.131 RESID 116 (I): H 8.004 8.004 8.172 -0.168 RESID 117 (V): N 120.234 120.234 120.655 -0.421 RESID 117 (V): HA 3.260 3.260 3.634 -0.374 RESID 117 (V): C 177.746 177.746 178.251 -0.505 RESID 117 (V): CA 67.505 67.505 66.648 0.856 RESID 117 (V): CB 30.753 30.753 30.510 0.243 RESID 117 (V): H 8.121 8.121 7.817 0.304 RESID 118 (R): N 118.415 118.415 119.152 -0.737 RESID 118 (R): HA 3.893 3.893 3.914 -0.021 RESID 118 (R): C 178.966 178.966 178.895 0.071 RESID 118 (R): CA 60.169 60.169 59.615 0.554 RESID 118 (R): CB 29.702 29.702 29.751 -0.049 RESID 118 (R): H 8.026 8.026 7.836 0.190 RESID 119 (E): N 122.419 122.419 120.158 2.261 RESID 119 (E): HA 4.027 4.027 4.004 0.023 RESID 119 (E): C 179.429 179.429 178.883 0.546 RESID 119 (E): CA 59.530 59.530 59.123 0.407 RESID 119 (E): CB 28.961 28.961 29.029 -0.068 RESID 119 (E): H 7.918 7.918 7.736 0.182 RESID 120 (F): N 119.597 119.597 119.140 0.457 RESID 120 (F): HA 4.022 4.022 3.904 0.118 RESID 120 (F): C 177.698 177.698 178.056 -0.358 RESID 120 (F): CA 56.868 56.868 60.049 -3.181 RESID 120 (F): CB 36.753 36.753 38.002 -1.249 RESID 120 (F): H 8.826 8.826 7.747 1.079 RESID 121 (M): N 116.596 116.596 117.315 -0.719 RESID 121 (M): HA 3.931 3.931 3.936 -0.005 RESID 121 (M): C 179.577 179.577 179.016 0.561 RESID 121 (M): CA 59.785 59.785 58.396 1.389 RESID 121 (M): CB 33.643 33.643 32.060 1.583 RESID 121 (M): H 8.317 8.317 8.367 -0.050 RESID 122 (Q): N 120.565 120.565 120.788 -0.223 RESID 122 (Q): HA 4.135 4.135 3.987 0.148 RESID 122 (Q): C 178.893 178.893 177.933 0.960 RESID 122 (Q): CA 58.745 58.745 59.329 -0.584 RESID 122 (Q): CB 28.020 28.020 28.704 -0.684 RESID 122 (Q): H 8.054 8.054 8.056 -0.002 RESID 123 (K): N 121.605 121.605 118.795 2.810 RESID 123 (K): HA 4.025 4.025 4.227 -0.202 RESID 123 (K): C 179.307 179.307 178.878 0.429 RESID 123 (K): CA 59.243 59.243 58.770 0.473 RESID 123 (K): CB 32.306 32.306 32.612 -0.306 RESID 123 (K): H 8.400 8.400 7.807 0.593 RESID 124 (A): N 121.873 121.873 121.137 0.736 RESID 124 (A): HA 4.144 4.144 4.347 -0.203 RESID 124 (A): C 179.112 179.112 179.665 -0.553 RESID 124 (A): CA 54.652 54.652 54.675 -0.022 RESID 124 (A): CB 18.934 18.934 18.159 0.775 RESID 124 (A): H 8.601 8.601 8.020 0.581 RESID 125 (G): N 104.755 104.755 106.553 -1.798 RESID 125 (G): C 175.553 175.553 176.115 -0.562 RESID 125 (G): CA 46.291 46.291 47.024 -0.733 RESID 125 (G): H 7.949 7.949 7.954 -0.005 RESID 126 (S): N 116.080 116.080 117.063 -0.983 RESID 126 (S): HA 4.447 4.447 4.098 0.349 RESID 126 (S): C 175.504 175.504 176.028 -0.524 RESID 126 (S): CA 59.965 59.965 60.950 -0.985 RESID 126 (S): CB 63.460 63.460 62.897 0.563 RESID 126 (S): H 7.861 7.861 7.547 0.314 RESID 127 (L): N 122.372 122.372 120.470 1.902 RESID 127 (L): HA 4.282 4.282 4.044 0.238 RESID 127 (L): C 177.990 177.990 178.515 -0.525 RESID 127 (L): CA 56.217 56.217 56.932 -0.715 RESID 127 (L): CB 42.073 42.073 42.203 -0.130 RESID 127 (L): H 7.882 7.882 7.245 0.637 RESID 128 (E): N 119.775 119.775 118.993 0.782 RESID 128 (E): HA 3.908 3.908 4.156 -0.248 RESID 128 (E): CA 57.611 57.611 57.232 0.379 RESID 128 (E): CB 29.830 29.830 29.727 0.103 RESID 128 (E): H 8.084 8.084 7.827 0.257 RESID 131 (H): N 125.272 125.272 122.149 3.123 RESID 131 (H): H 8.059 8.059 7.538 0.521 N HA C CA CB H RESID 4 (L): 1.603 -0.165 -1.339 0.277 -0.282 0.263 RESID 5 (I): 0.568 0.015 -1.025 1.420 0.857 -0.093 RESID 6 (L): -0.559 0.079 -0.285 -0.161 0.612 0.997 RESID 7 (I): -4.831 0.393 0.027 -2.129 -1.395 0.271 RESID 8 (N): 0.105 0.550 2.954 -1.127 0.941 -0.132 RESID 9 (T): -1.679 -0.086 -4.692 1.192 -2.832 -0.537 RESID 10 (N): 0.023 0.202 -0.474 -2.221 0.385 -0.096 RESID 11 (N): 1.002 -0.253 -0.785 -0.002 -0.962 0.723 RESID 12 (D): 2.390 0.008 0.798 0.106 0.356 -0.329 RESID 13 (E): -0.476 0.013 0.280 -0.083 -0.646 -0.091 RESID 14 (L): 3.138 -0.141 -0.726 -0.019 -0.897 0.005 RESID 15 (I): 0.124 -0.382 -0.871 1.213 -0.211 1.043 RESID 16 (K): -1.203 -0.240 0.638 0.982 0.089 0.069 RESID 17 (K): -1.492 -0.080 0.337 0.233 0.601 -0.123 RESID 18 (I): 0.895 -0.276 -0.613 0.494 -0.122 0.611 RESID 19 (K): -1.547 -0.214 -1.091 0.564 0.199 0.772 RESID 20 (K): -1.240 -0.074 -0.718 0.069 0.128 -0.109 RESID 21 (E): -0.554 -0.112 -0.258 -0.038 -0.194 -0.225 RESID 22 (V): -5.056 -0.057 ----- -1.382 -1.943 -0.071 RESID 24 (N): ----- 0.095 ----- 3.725 -0.534 ----- RESID 25 (Q): ----- 0.062 -0.999 ----- -0.495 ----- RESID 26 (G): -0.906 ----- -0.059 0.399 ----- 0.169 RESID 27 (Y): -0.395 -0.511 -1.108 1.412 0.474 -0.209 RESID 28 (Q): -3.839 0.201 -1.014 -1.045 1.707 0.180 RESID 29 (V): -2.096 0.565 -0.521 -1.232 0.304 0.354 RESID 30 (R): -0.601 0.092 -1.361 0.592 0.832 0.227 RESID 31 (D): -3.492 0.157 -0.361 -0.786 0.658 -0.253 RESID 32 (V): -4.311 -0.134 -0.237 -0.087 0.203 -0.146 RESID 33 (N): 0.392 0.050 0.597 0.364 -0.347 0.795 RESID 34 (D): -3.973 -0.225 -0.748 -0.034 -2.366 -0.142 RESID 35 (S): -4.363 -0.131 0.192 -0.245 -0.326 -0.081 RESID 36 (D): 2.467 0.016 0.603 0.104 -0.046 -0.362 RESID 37 (E): 2.719 -0.088 -0.324 0.456 0.590 0.580 RESID 38 (L): -2.297 -0.071 -0.794 0.728 -0.915 0.161 RESID 39 (K): -0.488 -0.023 0.568 0.079 -0.099 0.101 RESID 40 (K): 0.725 0.090 0.279 0.440 0.556 -0.128 RESID 41 (E): 1.145 0.135 0.288 -0.653 -1.010 0.882 RESID 42 (M): -0.342 0.106 0.505 -0.095 -0.351 1.007 RESID 43 (K): 1.221 0.029 -1.135 0.739 0.262 -0.539 RESID 44 (K): -1.008 -0.215 0.369 1.174 0.049 -0.070 RESID 45 (L): -0.614 0.105 -0.850 -0.692 0.378 0.195 RESID 46 (A): -1.167 -0.133 0.400 0.080 -0.025 0.219 RESID 47 (E): -1.782 0.090 -0.112 -0.550 0.341 -0.073 RESID 48 (E): 1.340 -0.126 -2.175 0.847 -0.408 0.124 RESID 49 (K): -1.860 -0.138 0.253 0.949 -0.029 0.029 RESID 50 (N): -1.060 0.011 0.977 -0.021 -0.742 0.841 RESID 51 (F): -2.848 0.058 ----- -0.438 0.764 -0.519 RESID 52 (E): ----- -0.343 -1.592 2.282 0.237 ----- RESID 53 (K): -6.129 0.085 -1.036 -0.425 -0.385 -0.588 RESID 54 (I): -0.081 0.382 -1.514 0.798 3.217 0.019 RESID 55 (L): 0.427 0.533 -0.752 -0.187 0.316 0.558 RESID 56 (I): -0.507 0.293 -1.074 0.455 1.419 0.286 RESID 57 (I): -1.413 0.178 -0.158 -1.397 -0.573 -0.239 RESID 58 (S): -2.102 -0.361 0.228 0.288 1.190 0.576 RESID 59 (N): -2.608 -0.026 -0.307 -2.765 -0.403 0.028 RESID 60 (D): -0.939 0.053 -0.147 -0.856 1.141 0.308 RESID 61 (K): -0.071 -0.329 -0.308 0.424 -0.445 0.194 RESID 62 (Q): -1.634 0.037 0.905 -1.002 -0.748 0.211 RESID 63 (L): 0.948 0.021 -0.905 -0.462 -0.507 -0.427 RESID 64 (L): -3.229 0.011 -5.655 -0.801 -0.494 -0.463 RESID 65 (K): -0.654 -0.098 -0.535 0.195 0.072 0.267 RESID 66 (E): 0.774 -0.027 -0.247 0.381 0.087 -0.093 RESID 67 (M): -1.891 -0.132 -0.700 1.684 1.151 0.519 RESID 68 (L): -0.048 0.122 -0.562 0.171 -0.148 0.515 RESID 69 (E): -0.204 0.015 -0.022 0.186 -0.463 -0.242 RESID 70 (L): -0.461 0.145 0.555 -0.040 0.019 -0.070 RESID 71 (I): -2.012 0.130 0.340 -0.873 0.383 0.504 RESID 72 (S): 0.985 0.198 0.913 -0.443 -0.455 -0.255 RESID 73 (K): 1.076 0.205 0.068 -0.833 -0.317 0.160 RESID 74 (L): 0.354 0.157 0.103 0.049 -0.866 0.370 RESID 75 (G): 0.050 ----- 1.015 0.588 ----- 0.073 RESID 76 (Y): 0.797 -0.231 -0.313 0.507 -2.809 0.039 RESID 77 (K): -0.584 0.194 -1.194 -0.526 -0.142 -0.115 RESID 78 (V): -2.927 -0.081 -0.738 -0.878 0.685 -0.476 RESID 79 (F): 0.780 0.137 -0.713 -0.492 -0.411 -0.040 RESID 80 (L): -2.262 0.032 -1.091 1.112 0.056 -0.261 RESID 81 (L): -1.963 -0.163 -0.895 -0.161 0.440 0.306 RESID 82 (L): -2.930 -0.104 -0.644 -0.592 0.889 -0.146 RESID 83 (Q): -3.256 0.002 0.084 0.181 -1.465 -0.294 RESID 84 (D): -1.486 -0.414 -1.608 0.853 -0.505 -0.016 RESID 85 (Q): -0.898 0.161 -0.169 -0.607 0.185 0.024 RESID 86 (D): -2.566 -0.229 0.208 -0.068 -0.308 0.683 RESID 87 (E): 1.111 0.072 0.279 -0.883 -0.121 0.105 RESID 88 (N): 1.027 0.154 -0.609 -0.795 0.535 0.028 RESID 89 (E): 0.553 -0.313 -0.499 0.121 -0.255 0.505 RESID 90 (L): -2.447 0.094 -0.556 -1.095 0.617 0.166 RESID 91 (E): -0.363 0.133 -0.343 -0.792 -0.402 -0.142 RESID 92 (E): -0.921 -0.024 -1.128 0.143 -0.723 0.478 RESID 93 (F): 0.567 0.110 -0.394 0.762 -0.251 -0.345 RESID 94 (K): -1.648 -0.283 -1.322 0.651 0.207 0.515 RESID 95 (R): -0.509 0.119 0.406 0.084 -0.222 0.058 RESID 96 (K): -1.405 -0.004 0.173 -0.136 0.022 -0.188 RESID 97 (I): 0.591 -0.095 0.546 -1.644 -0.598 0.500 RESID 98 (E): 0.620 0.005 1.555 0.206 -0.085 0.544 RESID 99 (S): 0.787 0.053 -1.514 0.045 -0.600 0.446 RESID 100 (Q): 0.112 -0.013 0.232 0.337 0.191 0.238 RESID 101 (G): -0.003 ----- -0.291 0.228 ----- 0.517 RESID 102 (Y): 0.066 0.174 0.016 -0.294 -1.501 -0.524 RESID 103 (E): -1.088 0.119 -0.724 0.517 1.506 -0.464 RESID 104 (V): -2.005 0.509 -1.414 -1.799 1.375 0.723 RESID 105 (R): -3.437 0.065 -1.208 -0.601 -0.546 -0.305 RESID 106 (K): -0.344 0.025 -0.503 -1.043 0.350 0.345 RESID 107 (V): -4.803 0.074 -1.266 0.514 -0.905 0.358 RESID 108 (T): -2.421 0.222 0.065 0.462 -0.063 -0.123 RESID 109 (D): -0.389 -0.013 -1.355 -0.421 0.768 0.210 RESID 110 (D): 0.126 -0.190 -0.115 -0.037 -0.202 -0.073 RESID 111 (E): -0.764 -0.116 0.871 0.329 -0.802 -0.371 RESID 112 (E): 1.759 -0.142 0.492 0.389 -0.169 -0.182 RESID 113 (A): -2.532 -0.207 -1.354 0.208 0.551 0.350 RESID 114 (L): -0.563 -0.094 -0.819 0.069 -0.482 0.136 RESID 115 (K): 0.816 -0.151 0.279 0.457 0.024 0.365 RESID 116 (I): 0.760 -0.179 -0.565 1.074 -0.131 -0.168 RESID 117 (V): -0.421 -0.374 -0.505 0.856 0.243 0.304 RESID 118 (R): -0.737 -0.021 0.071 0.554 -0.049 0.190 RESID 119 (E): 2.261 0.023 0.546 0.407 -0.068 0.182 RESID 120 (F): 0.457 0.118 -0.358 -3.181 -1.249 1.079 RESID 121 (M): -0.719 -0.005 0.561 1.389 1.583 -0.050 RESID 122 (Q): -0.223 0.148 0.960 -0.584 -0.684 -0.002 RESID 123 (K): 2.810 -0.202 0.429 0.473 -0.306 0.593 RESID 124 (A): 0.736 -0.203 -0.553 -0.022 0.775 0.581 RESID 125 (G): -1.798 ----- -0.562 -0.733 ----- -0.005 RESID 126 (S): -0.983 0.349 -0.524 -0.985 0.563 0.314 RESID 127 (L): 1.902 0.238 -0.525 -0.715 -0.130 0.637 RESID 128 (E): 0.782 -0.248 ----- 0.379 0.103 0.257 RESID 131 (H): 3.123 ----- ----- ----- ----- 0.521 DATA CS_STAT_INFO N RMS: 1.903 ppm Count: 122 Average Difference: 0.676 +/- 1.787 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 129 Average Difference: -0.025 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 1.054 ppm Count: 121 Average Difference: 0.379 +/- 0.987 ppm DATA CS_STAT_INFO CA RMS: 0.915 ppm Count: 124 Average Difference: 0.025 +/- 0.918 ppm DATA CS_STAT_INFO CB RMS: 0.830 ppm Count: 121 Average Difference: 0.056 +/- 0.831 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 123 Average Difference: -0.140 +/- 0.381 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (I): HA 4.826 4.826 4.401 0.425 RESID 3 (I): C 173.405 173.405 174.902 -1.497 RESID 3 (I): CA 59.556 59.556 60.885 -1.329 RESID 3 (I): CB 40.508 40.508 39.748 0.760 RESID 3 (I): H 8.444 8.444 8.521 -0.077 RESID 4 (L): N 127.785 127.785 126.848 0.937 RESID 4 (L): HA 5.459 5.459 5.417 0.042 RESID 4 (L): C 174.832 174.832 176.306 -1.474 RESID 4 (L): CA 53.341 53.341 53.176 0.165 RESID 4 (L): CB 45.313 45.313 44.633 0.680 RESID 4 (L): H 9.081 9.081 7.926 1.155 RESID 5 (I): N 123.010 123.010 122.154 0.856 RESID 5 (I): HA 4.833 4.833 4.881 -0.048 RESID 5 (I): C 173.357 173.357 174.920 -1.563 RESID 5 (I): CA 60.544 60.544 58.945 1.599 RESID 5 (I): CB 39.532 39.532 37.307 2.225 RESID 5 (I): H 8.765 8.765 8.142 0.623 RESID 6 (L): N 129.320 129.320 129.736 -0.416 RESID 6 (L): HA 5.346 5.346 4.994 0.352 RESID 6 (L): C 174.795 174.795 175.085 -0.290 RESID 6 (L): CA 53.000 53.000 53.411 -0.411 RESID 6 (L): CB 44.528 44.528 43.539 0.989 RESID 6 (L): H 9.235 9.235 8.543 0.692 RESID 7 (I): N 120.746 120.746 124.517 -3.771 RESID 7 (I): HA 5.181 5.181 4.805 0.376 RESID 7 (I): C 173.819 173.819 173.869 -0.050 RESID 7 (I): CA 58.215 58.215 60.297 -2.082 RESID 7 (I): CB 40.154 40.154 42.094 -1.940 RESID 7 (I): H 8.931 8.931 8.854 0.077 RESID 8 (N): N 125.539 125.539 124.642 0.897 RESID 8 (N): HA 5.902 5.902 5.936 -0.034 RESID 8 (N): C 176.478 176.478 173.718 2.760 RESID 8 (N): CA 51.104 51.104 51.896 -0.792 RESID 8 (N): CB 42.582 42.582 41.747 0.835 RESID 8 (N): H 8.634 8.634 8.868 -0.234 RESID 9 (T): N 118.493 118.493 121.048 -2.555 RESID 9 (T): HA 4.739 4.739 4.921 -0.182 RESID 9 (T): C 170.114 170.114 174.654 -4.540 RESID 9 (T): CA 60.689 60.689 59.563 1.126 RESID 9 (T): CB 67.766 67.766 71.336 -3.570 RESID 9 (T): H 8.044 8.044 7.952 0.092 RESID 10 (N): N 123.266 123.266 125.336 -2.070 RESID 10 (N): HA 4.967 4.967 4.693 0.274 RESID 10 (N): C 174.601 174.601 174.950 -0.349 RESID 10 (N): CA 51.844 51.844 54.988 -3.144 RESID 10 (N): CB 39.316 39.316 39.163 0.154 RESID 10 (N): H 8.440 8.440 8.705 -0.265 RESID 11 (N): N 120.920 120.920 119.784 1.136 RESID 11 (N): HA 4.693 4.693 4.941 -0.248 RESID 11 (N): C 174.333 174.333 174.784 -0.451 RESID 11 (N): CA 52.436 52.436 52.808 -0.372 RESID 11 (N): CB 38.349 38.349 39.144 -0.795 RESID 11 (N): H 8.366 8.366 7.627 0.739 RESID 12 (D): N 126.315 126.315 123.692 2.623 RESID 12 (D): HA 4.273 4.273 4.226 0.047 RESID 12 (D): C 178.089 178.089 177.533 0.556 RESID 12 (D): CA 57.608 57.608 58.153 -0.545 RESID 12 (D): CB 41.161 41.161 40.889 0.272 RESID 12 (D): H 8.586 8.586 8.904 -0.318 RESID 13 (E): N 119.325 119.325 119.840 -0.515 RESID 13 (E): HA 4.026 4.026 4.053 -0.027 RESID 13 (E): C 178.893 178.893 178.529 0.364 RESID 13 (E): CA 59.006 59.006 59.155 -0.149 RESID 13 (E): CB 28.709 28.709 29.386 -0.677 RESID 13 (E): H 8.289 8.289 8.437 -0.148 RESID 14 (L): N 121.683 121.683 119.136 2.547 RESID 14 (L): HA 3.985 3.985 4.144 -0.159 RESID 14 (L): C 178.309 178.309 179.291 -0.982 RESID 14 (L): CA 57.261 57.261 56.986 0.275 RESID 14 (L): CB 40.105 40.105 40.781 -0.676 RESID 14 (L): H 7.577 7.577 7.555 0.022 RESID 15 (I): N 119.483 119.483 120.183 -0.700 RESID 15 (I): HA 3.219 3.219 3.534 -0.315 RESID 15 (I): C 177.138 177.138 177.630 -0.492 RESID 15 (I): CA 66.590 66.590 65.845 0.745 RESID 15 (I): CB 37.424 37.424 37.480 -0.056 RESID 15 (I): H 8.238 8.238 7.588 0.650 RESID 16 (K): N 117.596 117.596 118.629 -1.033 RESID 16 (K): HA 3.843 3.843 4.042 -0.199 RESID 16 (K): C 179.577 179.577 179.087 0.490 RESID 16 (K): CA 60.169 60.169 59.138 1.031 RESID 16 (K): CB 32.164 32.164 32.000 0.164 RESID 16 (K): H 7.604 7.604 7.549 0.055 RESID 17 (K): N 118.832 118.832 120.269 -1.437 RESID 17 (K): HA 3.992 3.992 4.072 -0.080 RESID 17 (K): C 179.380 179.380 178.842 0.538 RESID 17 (K): CA 59.840 59.840 59.545 0.294 RESID 17 (K): CB 33.065 33.065 32.476 0.589 RESID 17 (K): H 7.583 7.583 7.734 -0.151 RESID 18 (I): N 120.961 120.961 120.005 0.956 RESID 18 (I): HA 3.372 3.372 3.645 -0.273 RESID 18 (I): C 176.967 176.967 177.744 -0.777 RESID 18 (I): CA 65.474 65.474 64.836 0.638 RESID 18 (I): CB 37.556 37.556 37.626 -0.070 RESID 18 (I): H 8.785 8.785 7.975 0.810 RESID 19 (K): N 118.324 118.324 119.642 -1.318 RESID 19 (K): HA 3.680 3.680 3.919 -0.239 RESID 19 (K): C 177.746 177.746 179.153 -1.407 RESID 19 (K): CA 60.853 60.853 59.906 0.947 RESID 19 (K): CB 32.326 32.326 32.086 0.240 RESID 19 (K): H 8.532 8.532 7.913 0.619 RESID 20 (K): N 116.284 116.284 118.593 -2.309 RESID 20 (K): HA 4.087 4.087 4.188 -0.101 RESID 20 (K): C 178.406 178.406 179.241 -0.835 RESID 20 (K): CA 58.539 58.539 58.342 0.197 RESID 20 (K): CB 31.981 31.981 32.072 -0.091 RESID 20 (K): H 7.303 7.303 7.554 -0.251 RESID 21 (E): N 118.488 118.488 119.168 -0.680 RESID 21 (E): HA 3.963 3.963 4.056 -0.093 RESID 21 (E): C 179.088 179.088 179.138 -0.050 RESID 21 (E): CA 58.894 58.894 59.151 -0.257 RESID 21 (E): CB 29.434 29.434 29.420 0.014 RESID 21 (E): H 7.665 7.665 7.973 -0.308 RESID 22 (V): N 109.032 109.032 112.525 -3.493 RESID 22 (V): HA 4.132 4.132 4.216 -0.084 RESID 22 (V): CA 62.799 62.799 64.165 -1.366 RESID 22 (V): CB 29.829 29.829 32.381 -2.552 RESID 22 (V): H 8.037 8.037 7.699 0.338 RESID 24 (N): HA 4.717 4.717 4.673 0.044 RESID 24 (N): CA 58.808 58.808 54.801 4.007 RESID 24 (N): CB 38.171 38.171 38.667 -0.496 RESID 25 (Q): HA 4.646 4.646 4.646 0.000 RESID 25 (Q): C 175.692 175.692 176.343 -0.651 RESID 25 (Q): CB 29.018 29.018 29.352 -0.334 RESID 26 (G): N 106.368 106.368 106.774 -0.406 RESID 26 (G): C 174.382 174.382 174.412 -0.030 RESID 26 (G): CA 45.957 45.957 45.413 0.544 RESID 26 (G): H 8.020 8.020 7.671 0.349 RESID 27 (Y): N 119.082 119.082 119.612 -0.530 RESID 27 (Y): HA 4.433 4.433 4.702 -0.269 RESID 27 (Y): C 174.528 174.528 175.418 -0.890 RESID 27 (Y): CA 58.054 58.054 57.565 0.489 RESID 27 (Y): CB 39.005 39.005 39.218 -0.212 RESID 27 (Y): H 7.845 7.845 7.828 0.017 RESID 28 (Q): N 120.362 120.362 124.171 -3.809 RESID 28 (Q): HA 4.499 4.499 4.418 0.081 RESID 28 (Q): C 174.625 174.625 175.402 -0.777 RESID 28 (Q): CA 54.380 54.380 55.287 -0.907 RESID 28 (Q): CB 30.455 30.455 28.168 2.287 RESID 28 (Q): H 8.338 8.338 8.705 -0.367 RESID 29 (V): N 123.482 123.482 126.278 -2.796 RESID 29 (V): HA 5.043 5.043 4.278 0.765 RESID 29 (V): C 175.820 175.820 176.301 -0.481 RESID 29 (V): CA 61.488 61.488 62.824 -1.336 RESID 29 (V): CB 32.473 32.473 32.227 0.246 RESID 29 (V): H 8.776 8.776 8.477 0.299 RESID 30 (R): N 127.787 127.787 127.133 0.654 RESID 30 (R): HA 4.740 4.740 4.806 -0.066 RESID 30 (R): C 173.332 173.332 174.139 -0.807 RESID 30 (R): CA 53.788 53.788 53.431 0.357 RESID 30 (R): CB 32.391 32.391 33.711 -1.319 RESID 30 (R): H 9.135 9.135 8.940 0.195 RESID 31 (D): N 121.895 121.895 120.187 1.708 RESID 31 (D): HA 5.210 5.210 5.720 -0.510 RESID 31 (D): C 175.282 175.282 174.923 0.359 RESID 31 (D): CA 53.370 53.370 52.550 0.820 RESID 31 (D): CB 42.722 42.722 43.720 -0.998 RESID 31 (D): H 8.377 8.377 8.405 -0.028 RESID 32 (V): N 120.426 120.426 120.878 -0.452 RESID 32 (V): HA 4.248 4.248 4.328 -0.080 RESID 32 (V): C 174.114 174.114 174.707 -0.593 RESID 32 (V): CA 61.557 61.557 61.374 0.183 RESID 32 (V): CB 33.884 33.884 33.995 -0.111 RESID 32 (V): H 8.441 8.441 8.562 -0.121 RESID 33 (N): N 122.700 122.700 123.456 -0.756 RESID 33 (N): HA 4.977 4.977 4.916 0.061 RESID 33 (N): C 174.235 174.235 174.290 -0.055 RESID 33 (N): CA 53.396 53.396 53.349 0.047 RESID 33 (N): CB 40.869 40.869 40.326 0.543 RESID 33 (N): H 9.550 9.550 8.883 0.667 RESID 34 (D): N 114.885 114.885 118.369 -3.484 RESID 34 (D): HA 4.703 4.703 4.847 -0.144 RESID 34 (D): C 175.626 175.626 176.004 -0.378 RESID 34 (D): CA 53.483 53.483 52.779 0.704 RESID 34 (D): CB 42.396 42.396 42.910 -0.513 RESID 34 (D): H 7.616 7.616 7.926 -0.310 RESID 35 (S): N 114.381 114.381 118.539 -4.158 RESID 35 (S): HA 4.046 4.046 4.143 -0.097 RESID 35 (S): C 175.991 175.991 176.175 -0.184 RESID 35 (S): CA 61.446 61.446 61.207 0.239 RESID 35 (S): CB 62.764 62.764 63.300 -0.536 RESID 35 (S): H 8.869 8.869 8.690 0.179 RESID 36 (D): N 124.695 124.695 121.551 3.144 RESID 36 (D): HA 4.519 4.519 4.343 0.176 RESID 36 (D): C 179.136 179.136 178.191 0.945 RESID 36 (D): CA 57.668 57.668 57.683 -0.015 RESID 36 (D): CB 40.284 40.284 41.052 -0.768 RESID 36 (D): H 8.388 8.388 8.181 0.207 RESID 37 (E): N 122.449 122.449 119.168 3.281 RESID 37 (E): HA 4.059 4.059 4.037 0.022 RESID 37 (E): C 178.698 178.698 179.025 -0.327 RESID 37 (E): CA 59.209 59.209 59.042 0.167 RESID 37 (E): CB 29.721 29.721 29.230 0.491 RESID 37 (E): H 9.009 9.009 7.615 1.394 RESID 38 (L): N 119.580 119.580 121.777 -2.197 RESID 38 (L): HA 3.911 3.911 3.977 -0.066 RESID 38 (L): C 177.649 177.649 178.232 -0.583 RESID 38 (L): CA 59.133 59.133 58.652 0.481 RESID 38 (L): CB 41.069 41.069 41.956 -0.887 RESID 38 (L): H 8.203 8.203 7.942 0.261 RESID 39 (K): N 118.404 118.404 118.477 -0.073 RESID 39 (K): HA 3.841 3.841 3.897 -0.056 RESID 39 (K): C 179.577 179.577 179.229 0.348 RESID 39 (K): CA 59.866 59.866 59.813 0.053 RESID 39 (K): CB 32.048 32.048 32.157 -0.109 RESID 39 (K): H 7.829 7.829 7.749 0.080 RESID 40 (K): N 119.271 119.271 118.794 0.477 RESID 40 (K): HA 4.022 4.022 4.086 -0.064 RESID 40 (K): C 179.577 179.577 179.790 -0.213 RESID 40 (K): CA 59.590 59.590 58.838 0.752 RESID 40 (K): CB 32.400 32.400 31.963 0.437 RESID 40 (K): H 7.779 7.779 7.825 -0.046 RESID 41 (E): N 119.647 119.647 118.426 1.221 RESID 41 (E): HA 4.263 4.263 4.307 -0.044 RESID 41 (E): C 179.504 179.504 178.598 0.906 RESID 41 (E): CA 58.074 58.074 57.422 0.652 RESID 41 (E): CB 28.246 28.246 28.907 -0.661 RESID 41 (E): H 8.721 8.721 7.868 0.853 RESID 42 (M): N 118.114 118.114 118.910 -0.796 RESID 42 (M): HA 4.383 4.383 4.174 0.209 RESID 42 (M): C 179.185 179.185 178.238 0.947 RESID 42 (M): CA 57.054 57.054 56.736 0.318 RESID 42 (M): CB 31.254 31.254 31.541 -0.287 RESID 42 (M): H 8.779 8.779 8.198 0.581 RESID 43 (K): N 120.740 120.740 119.596 1.144 RESID 43 (K): HA 4.088 4.088 3.961 0.127 RESID 43 (K): C 178.187 178.187 178.970 -0.783 RESID 43 (K): CA 59.390 59.390 59.665 -0.275 RESID 43 (K): CB 31.962 31.962 32.110 -0.148 RESID 43 (K): H 7.499 7.499 7.872 -0.373 RESID 44 (K): N 118.269 118.269 118.746 -0.477 RESID 44 (K): HA 4.061 4.061 4.120 -0.059 RESID 44 (K): C 179.601 179.601 179.133 0.468 RESID 44 (K): CA 59.500 59.500 58.385 1.115 RESID 44 (K): CB 32.070 32.070 31.822 0.248 RESID 44 (K): H 7.445 7.445 7.406 0.039 RESID 45 (L): N 117.785 117.785 117.550 0.235 RESID 45 (L): HA 4.148 4.148 4.122 0.026 RESID 45 (L): C 178.357 178.357 178.256 0.101 RESID 45 (L): CA 57.187 57.187 57.148 0.039 RESID 45 (L): CB 41.773 41.773 41.452 0.321 RESID 45 (L): H 8.161 8.161 7.721 0.440 RESID 46 (A): N 118.538 118.538 120.179 -1.641 RESID 46 (A): HA 4.252 4.252 4.391 -0.139 RESID 46 (A): C 178.893 178.893 178.969 -0.076 RESID 46 (A): CA 53.672 53.672 53.293 0.379 RESID 46 (A): CB 18.882 18.882 19.259 -0.377 RESID 46 (A): H 7.637 7.637 7.483 0.154 RESID 47 (E): N 115.492 115.492 118.650 -3.158 RESID 47 (E): HA 4.250 4.250 4.278 -0.028 RESID 47 (E): C 176.478 176.478 177.623 -1.145 RESID 47 (E): CA 56.931 56.931 57.770 -0.839 RESID 47 (E): CB 30.417 30.417 30.457 -0.041 RESID 47 (E): H 7.713 7.713 8.084 -0.371 RESID 48 (E): N 120.573 120.573 120.725 -0.152 RESID 48 (E): HA 4.373 4.373 4.237 0.136 RESID 48 (E): C 173.624 173.624 176.669 -3.045 RESID 48 (E): CA 56.021 56.021 55.857 0.164 RESID 48 (E): CB 29.910 29.910 28.050 1.860 RESID 48 (E): H 7.748 7.748 8.101 -0.353 RESID 49 (K): N 124.420 124.420 123.624 0.796 RESID 49 (K): HA 4.318 4.318 4.062 0.256 RESID 49 (K): C 176.843 176.843 176.478 0.365 RESID 49 (K): CA 56.517 56.517 57.415 -0.898 RESID 49 (K): CB 32.462 32.462 32.547 -0.084 RESID 49 (K): H 8.607 8.607 8.180 0.427 RESID 50 (N): N 117.993 117.993 119.080 -1.087 RESID 50 (N): HA 4.624 4.624 4.666 -0.042 RESID 50 (N): C 176.454 176.454 175.137 1.317 RESID 50 (N): CA 53.555 53.555 53.409 0.146 RESID 50 (N): CB 39.036 39.036 38.492 0.544 RESID 50 (N): H 8.723 8.723 8.091 0.632 RESID 51 (F): N 120.700 120.700 118.240 2.460 RESID 51 (F): HA 4.758 4.758 4.730 0.028 RESID 51 (F): CA 57.935 57.935 55.665 2.270 RESID 51 (F): CB 38.975 38.975 37.296 1.679 RESID 51 (F): H 8.341 8.341 8.765 -0.424 RESID 52 (E): HA 4.258 4.258 4.190 0.068 RESID 52 (E): C 173.600 173.600 176.375 -2.775 RESID 52 (E): CA 56.254 56.254 55.362 0.892 RESID 52 (E): CB 33.459 33.459 30.847 2.612 RESID 53 (K): N 119.964 119.964 127.445 -7.481 RESID 53 (K): HA 4.689 4.689 4.517 0.172 RESID 53 (K): C 174.430 174.430 175.380 -0.950 RESID 53 (K): CA 55.356 55.356 54.240 1.116 RESID 53 (K): CB 31.445 31.445 30.911 0.534 RESID 53 (K): H 7.962 7.962 8.227 -0.265 RESID 54 (I): N 124.730 124.730 124.624 0.106 RESID 54 (I): HA 4.846 4.846 4.563 0.283 RESID 54 (I): C 173.089 173.089 174.878 -1.789 RESID 54 (I): CA 59.264 59.264 58.825 0.439 RESID 54 (I): CB 41.953 41.953 38.413 3.540 RESID 54 (I): H 8.804 8.804 8.192 0.612 RESID 55 (L): N 130.086 130.086 129.043 1.043 RESID 55 (L): HA 5.641 5.641 5.082 0.559 RESID 55 (L): C 174.430 174.430 174.704 -0.274 RESID 55 (L): CA 53.502 53.502 53.569 -0.067 RESID 55 (L): CB 45.202 45.202 45.635 -0.433 RESID 55 (L): H 9.103 9.103 8.717 0.386 RESID 56 (I): N 125.983 125.983 125.907 0.076 RESID 56 (I): HA 5.057 5.057 4.756 0.301 RESID 56 (I): C 174.089 174.089 174.920 -0.831 RESID 56 (I): CA 59.110 59.110 58.602 0.508 RESID 56 (I): CB 39.823 39.823 39.186 0.637 RESID 56 (I): H 9.182 9.182 8.335 0.847 RESID 57 (I): N 127.241 127.241 127.571 -0.330 RESID 57 (I): HA 4.912 4.912 4.825 0.087 RESID 57 (I): C 174.869 174.869 174.837 0.032 RESID 57 (I): CA 59.255 59.255 60.232 -0.977 RESID 57 (I): CB 38.951 38.951 40.128 -1.177 RESID 57 (I): H 8.541 8.541 8.872 -0.331 RESID 58 (S): N 119.270 119.270 120.909 -1.639 RESID 58 (S): HA 5.007 5.007 5.342 -0.335 RESID 58 (S): C 174.211 174.211 174.408 -0.197 RESID 58 (S): CA 56.727 56.727 55.727 1.000 RESID 58 (S): CB 66.615 66.615 65.417 1.198 RESID 58 (S): H 8.810 8.810 8.785 0.025 RESID 59 (N): N 122.382 122.382 124.731 -2.349 RESID 59 (N): HA 4.711 4.711 5.140 -0.429 RESID 59 (N): C 174.795 174.795 174.573 0.222 RESID 59 (N): CA 52.507 52.507 53.136 -0.629 RESID 59 (N): CB 38.962 38.962 39.149 -0.187 RESID 59 (N): H 8.794 8.794 8.782 0.012 RESID 60 (D): N 119.744 119.744 120.720 -0.976 RESID 60 (D): HA 4.863 4.863 4.873 -0.010 RESID 60 (D): C 176.015 176.015 176.242 -0.227 RESID 60 (D): CA 53.097 53.097 52.635 0.463 RESID 60 (D): CB 42.949 42.949 43.527 -0.578 RESID 60 (D): H 7.857 7.857 7.493 0.364 RESID 61 (K): N 125.818 125.818 125.656 0.162 RESID 61 (K): HA 3.722 3.722 4.097 -0.375 RESID 61 (K): C 177.673 177.673 178.100 -0.427 RESID 61 (K): CA 59.632 59.632 58.978 0.654 RESID 61 (K): CB 31.518 31.518 31.956 -0.438 RESID 61 (K): H 8.904 8.904 8.693 0.211 RESID 62 (Q): N 118.918 118.918 120.808 -1.890 RESID 62 (Q): HA 4.105 4.105 4.156 -0.051 RESID 62 (Q): C 178.747 178.747 178.089 0.658 RESID 62 (Q): CA 58.301 58.301 58.427 -0.126 RESID 62 (Q): CB 27.448 27.448 28.110 -0.662 RESID 62 (Q): H 8.434 8.434 7.753 0.681 RESID 63 (L): N 120.071 120.071 119.927 0.144 RESID 63 (L): HA 4.134 4.134 3.989 0.145 RESID 63 (L): C 178.552 178.552 178.889 -0.337 RESID 63 (L): CA 56.643 56.643 57.711 -1.068 RESID 63 (L): CB 40.894 40.894 41.597 -0.703 RESID 63 (L): H 7.671 7.671 8.122 -0.451 RESID 64 (L): N 117.705 117.705 120.013 -2.308 RESID 64 (L): HA 3.907 3.907 3.959 -0.052 RESID 64 (L): C 172.526 172.526 178.480 -5.954 RESID 64 (L): CA 57.778 57.778 58.181 -0.403 RESID 64 (L): CB 41.350 41.350 41.853 -0.503 RESID 64 (L): H 7.626 7.626 7.617 0.009 RESID 65 (K): N 118.311 118.311 118.954 -0.643 RESID 65 (K): HA 3.794 3.794 3.910 -0.116 RESID 65 (K): C 178.479 178.479 179.075 -0.596 RESID 65 (K): CA 60.226 60.226 60.067 0.159 RESID 65 (K): CB 32.266 32.266 32.204 0.062 RESID 65 (K): H 8.038 8.038 7.739 0.299 RESID 66 (E): N 119.362 119.362 118.878 0.484 RESID 66 (E): HA 4.026 4.026 3.995 0.031 RESID 66 (E): C 178.893 178.893 178.934 -0.041 RESID 66 (E): CA 59.119 59.119 58.922 0.197 RESID 66 (E): CB 29.262 29.262 29.151 0.111 RESID 66 (E): H 7.803 7.803 7.838 -0.035 RESID 67 (M): N 118.398 118.398 120.407 -2.009 RESID 67 (M): HA 3.948 3.948 4.122 -0.174 RESID 67 (M): C 177.527 177.527 178.415 -0.888 RESID 67 (M): CA 59.963 59.963 59.302 0.661 RESID 67 (M): CB 33.443 33.443 32.749 0.694 RESID 67 (M): H 8.394 8.394 8.134 0.260 RESID 68 (L): N 118.269 118.269 117.747 0.522 RESID 68 (L): HA 3.779 3.779 3.939 -0.160 RESID 68 (L): C 178.869 178.869 179.370 -0.501 RESID 68 (L): CA 57.941 57.941 57.257 0.685 RESID 68 (L): CB 40.875 40.875 40.957 -0.082 RESID 68 (L): H 8.471 8.471 7.859 0.612 RESID 69 (E): N 118.681 118.681 120.493 -1.812 RESID 69 (E): HA 4.055 4.055 4.095 -0.040 RESID 69 (E): C 179.063 179.063 179.457 -0.394 RESID 69 (E): CA 59.424 59.424 59.494 -0.070 RESID 69 (E): CB 29.140 29.140 29.243 -0.103 RESID 69 (E): H 7.627 7.627 7.997 -0.370 RESID 70 (L): N 119.503 119.503 120.310 -0.807 RESID 70 (L): HA 4.161 4.161 4.069 0.092 RESID 70 (L): C 179.699 179.699 179.436 0.263 RESID 70 (L): CA 57.774 57.774 57.797 -0.023 RESID 70 (L): CB 41.944 41.944 41.898 0.046 RESID 70 (L): H 7.717 7.717 7.856 -0.139 RESID 71 (I): N 116.791 116.791 118.625 -1.834 RESID 71 (I): HA 3.737 3.737 3.752 -0.015 RESID 71 (I): C 178.357 178.357 177.963 0.394 RESID 71 (I): CA 64.242 64.242 65.190 -0.948 RESID 71 (I): CB 37.901 37.901 37.852 0.049 RESID 71 (I): H 8.598 8.598 8.444 0.154 RESID 72 (S): N 116.517 116.517 115.431 1.086 RESID 72 (S): HA 4.365 4.365 4.213 0.152 RESID 72 (S): C 176.845 176.845 176.450 0.395 RESID 72 (S): CA 61.365 61.365 61.682 -0.317 RESID 72 (S): CB 62.780 62.780 63.163 -0.383 RESID 72 (S): H 8.023 8.023 7.998 0.025 RESID 73 (K): N 120.731 120.731 120.586 0.145 RESID 73 (K): HA 4.291 4.291 4.091 0.200 RESID 73 (K): C 177.771 177.771 178.157 -0.386 RESID 73 (K): CA 57.476 57.476 58.058 -0.582 RESID 73 (K): CB 32.146 32.146 32.046 0.100 RESID 73 (K): H 7.723 7.723 7.496 0.227 RESID 74 (L): N 117.572 117.572 117.369 0.203 RESID 74 (L): HA 4.227 4.227 4.132 0.095 RESID 74 (L): C 177.332 177.332 177.380 -0.048 RESID 74 (L): CA 55.199 55.199 55.529 -0.330 RESID 74 (L): CB 41.486 41.486 42.558 -1.072 RESID 74 (L): H 7.609 7.609 7.415 0.194 RESID 75 (G): N 105.991 105.991 106.169 -0.178 RESID 75 (G): C 174.771 174.771 173.862 0.909 RESID 75 (G): CA 45.842 45.842 45.050 0.792 RESID 75 (G): H 7.925 7.925 7.590 0.335 RESID 76 (Y): N 118.452 118.452 121.584 -3.132 RESID 76 (Y): HA 4.778 4.778 4.646 0.132 RESID 76 (Y): C 175.234 175.234 175.113 0.121 RESID 76 (Y): CA 55.504 55.504 56.253 -0.749 RESID 76 (Y): CB 37.962 37.962 41.756 -3.794 RESID 76 (Y): H 7.366 7.366 7.703 -0.337 RESID 77 (K): N 122.866 122.866 125.509 -2.643 RESID 77 (K): HA 4.548 4.548 4.303 0.245 RESID 77 (K): C 174.138 174.138 175.023 -0.885 RESID 77 (K): CA 55.070 55.070 55.739 -0.669 RESID 77 (K): CB 32.217 32.217 31.789 0.428 RESID 77 (K): H 8.290 8.290 8.835 -0.545 RESID 78 (V): N 124.071 124.071 125.670 -1.599 RESID 78 (V): HA 5.166 5.166 4.846 0.320 RESID 78 (V): C 174.162 174.162 175.040 -0.878 RESID 78 (V): CA 60.229 60.229 61.148 -0.919 RESID 78 (V): CB 34.355 34.355 33.886 0.469 RESID 78 (V): H 7.830 7.830 7.910 -0.080 RESID 79 (F): N 126.174 126.174 125.584 0.590 RESID 79 (F): HA 4.567 4.567 4.611 -0.044 RESID 79 (F): C 173.357 173.357 174.102 -0.745 RESID 79 (F): CA 55.953 55.953 56.967 -1.014 RESID 79 (F): CB 40.184 40.184 40.411 -0.227 RESID 79 (F): H 8.374 8.374 8.622 -0.248 RESID 80 (L): N 123.959 123.959 125.163 -1.204 RESID 80 (L): HA 5.546 5.546 5.418 0.128 RESID 80 (L): C 173.503 173.503 174.517 -1.014 RESID 80 (L): CA 53.998 53.998 52.881 1.117 RESID 80 (L): CB 45.667 45.667 45.811 -0.144 RESID 80 (L): H 8.601 8.601 8.552 0.049 RESID 81 (L): N 126.694 126.694 127.792 -1.098 RESID 81 (L): HA 5.269 5.269 5.226 0.043 RESID 81 (L): C 173.649 173.649 174.570 -0.921 RESID 81 (L): CA 53.064 53.064 53.311 -0.247 RESID 81 (L): CB 45.777 45.777 45.518 0.259 RESID 81 (L): H 9.063 9.063 8.766 0.297 RESID 82 (L): N 124.888 124.888 127.610 -2.722 RESID 82 (L): HA 4.911 4.911 4.767 0.144 RESID 82 (L): C 174.479 174.479 174.964 -0.485 RESID 82 (L): CA 53.135 53.135 53.861 -0.726 RESID 82 (L): CB 44.222 44.222 43.320 0.902 RESID 82 (L): H 8.864 8.864 8.712 0.152 RESID 83 (Q): N 122.153 122.153 125.129 -2.976 RESID 83 (Q): HA 5.260 5.260 5.107 0.153 RESID 83 (Q): C 174.333 174.333 174.634 -0.301 RESID 83 (Q): CA 54.586 54.586 54.614 -0.028 RESID 83 (Q): CB 29.870 29.870 30.881 -1.011 RESID 83 (Q): H 8.437 8.437 8.851 -0.413 RESID 84 (D): N 124.451 124.451 126.404 -1.953 RESID 84 (D): HA 4.502 4.502 4.903 -0.401 RESID 84 (D): C 174.308 174.308 175.360 -1.052 RESID 84 (D): CA 54.015 54.015 53.916 0.098 RESID 84 (D): CB 43.771 43.771 43.816 -0.044 RESID 84 (D): H 8.205 8.205 8.481 -0.276 RESID 85 (Q): N 120.202 120.202 121.199 -0.997 RESID 85 (Q): HA 4.334 4.334 4.272 0.062 RESID 85 (Q): C 175.431 175.431 176.298 -0.867 RESID 85 (Q): CA 56.595 56.595 57.511 -0.916 RESID 85 (Q): CB 29.334 29.334 29.242 0.092 RESID 85 (Q): H 8.617 8.617 8.691 -0.074 RESID 86 (D): N 120.508 120.508 121.175 -0.667 RESID 86 (D): HA 4.685 4.685 4.868 -0.183 RESID 86 (D): C 175.747 175.747 175.633 0.114 RESID 86 (D): CA 53.512 53.512 53.702 -0.190 RESID 86 (D): CB 40.957 40.957 40.861 0.096 RESID 86 (D): H 8.691 8.691 8.011 0.680 RESID 87 (E): N 123.604 123.604 122.042 1.562 RESID 87 (E): HA 4.035 4.035 3.948 0.087 RESID 87 (E): C 177.771 177.771 177.564 0.207 RESID 87 (E): CA 58.522 58.522 59.768 -1.246 RESID 87 (E): CB 29.575 29.575 29.799 -0.224 RESID 87 (E): H 8.642 8.642 8.261 0.381 RESID 88 (N): N 118.838 118.838 117.463 1.375 RESID 88 (N): HA 4.561 4.561 4.417 0.144 RESID 88 (N): C 177.089 177.089 177.572 -0.483 RESID 88 (N): CA 55.642 55.642 56.455 -0.813 RESID 88 (N): CB 38.166 38.166 37.675 0.491 RESID 88 (N): H 8.527 8.527 8.621 -0.094 RESID 89 (E): N 120.947 120.947 120.470 0.477 RESID 89 (E): HA 4.147 4.147 4.417 -0.270 RESID 89 (E): C 178.357 178.357 178.954 -0.597 RESID 89 (E): CA 58.251 58.251 58.349 -0.098 RESID 89 (E): CB 29.244 29.244 29.305 -0.061 RESID 89 (E): H 8.221 8.221 7.941 0.280 RESID 90 (L): N 119.582 119.582 121.897 -2.315 RESID 90 (L): HA 4.205 4.205 4.146 0.059 RESID 90 (L): C 177.917 177.917 178.602 -0.685 RESID 90 (L): CA 56.944 56.944 58.001 -1.057 RESID 90 (L): CB 42.456 42.456 42.012 0.444 RESID 90 (L): H 8.047 8.047 8.032 0.015 RESID 91 (E): N 119.029 119.029 119.644 -0.615 RESID 91 (E): HA 4.073 4.073 3.984 0.089 RESID 91 (E): C 178.284 178.284 178.618 -0.334 RESID 91 (E): CA 59.129 59.129 59.808 -0.679 RESID 91 (E): CB 28.970 28.970 29.613 -0.643 RESID 91 (E): H 7.940 7.940 8.204 -0.264 RESID 92 (E): N 118.667 118.667 119.317 -0.650 RESID 92 (E): HA 4.032 4.032 4.034 -0.002 RESID 92 (E): C 178.103 178.103 178.908 -0.805 RESID 92 (E): CA 59.252 59.252 59.046 0.206 RESID 92 (E): CB 28.932 28.932 29.592 -0.660 RESID 92 (E): H 8.088 8.088 7.721 0.367 RESID 93 (F): N 120.118 120.118 119.179 0.939 RESID 93 (F): HA 4.340 4.340 4.363 -0.023 RESID 93 (F): C 176.894 176.894 176.747 0.147 RESID 93 (F): CA 60.445 60.445 59.424 1.021 RESID 93 (F): CB 38.987 38.987 39.614 -0.627 RESID 93 (F): H 8.103 8.103 7.840 0.263 RESID 94 (K): N 118.941 118.941 121.090 -2.149 RESID 94 (K): HA 3.617 3.617 3.709 -0.092 RESID 94 (K): C 177.600 177.600 178.378 -0.778 RESID 94 (K): CA 60.076 60.076 60.042 0.034 RESID 94 (K): CB 32.465 32.465 32.561 -0.096 RESID 94 (K): H 8.606 8.606 8.163 0.443 RESID 95 (R): N 117.194 117.194 117.090 0.104 RESID 95 (R): HA 4.150 4.150 3.969 0.181 RESID 95 (R): C 179.404 179.404 178.293 1.111 RESID 95 (R): CA 59.103 59.103 59.198 -0.095 RESID 95 (R): CB 29.819 29.819 29.752 0.067 RESID 95 (R): H 8.159 8.159 8.050 0.109 RESID 96 (K): N 119.582 119.582 119.756 -0.174 RESID 96 (K): HA 4.065 4.065 4.037 0.028 RESID 96 (K): C 179.034 179.034 178.669 0.365 RESID 96 (K): CA 58.934 58.934 59.120 -0.186 RESID 96 (K): CB 32.069 32.069 32.000 0.069 RESID 96 (K): H 7.786 7.786 7.575 0.211 RESID 97 (I): N 118.550 118.550 118.688 -0.138 RESID 97 (I): HA 3.938 3.938 4.076 -0.138 RESID 97 (I): C 178.284 178.284 178.120 0.164 RESID 97 (I): CA 62.569 62.569 63.693 -1.124 RESID 97 (I): CB 37.206 37.206 37.982 -0.776 RESID 97 (I): H 7.831 7.831 7.445 0.386 RESID 98 (E): N 121.984 121.984 120.684 1.300 RESID 98 (E): HA 4.336 4.336 4.382 -0.046 RESID 98 (E): C 180.040 180.040 179.417 0.623 RESID 98 (E): CA 58.950 58.950 58.917 0.033 RESID 98 (E): CB 29.435 29.435 29.604 -0.169 RESID 98 (E): H 8.670 8.670 8.336 0.334 RESID 99 (S): N 115.499 115.499 114.825 0.674 RESID 99 (S): HA 4.343 4.343 4.321 0.022 RESID 99 (S): C 174.820 174.820 176.038 -1.218 RESID 99 (S): CA 60.410 60.410 60.501 -0.091 RESID 99 (S): CB 62.680 62.680 62.948 -0.268 RESID 99 (S): H 8.099 8.099 7.645 0.454 RESID 100 (Q): N 119.301 119.301 119.298 0.003 RESID 100 (Q): HA 4.310 4.310 4.323 -0.013 RESID 100 (Q): C 175.857 175.857 175.370 0.487 RESID 100 (Q): CA 55.926 55.926 55.803 0.123 RESID 100 (Q): CB 29.212 29.212 29.133 0.079 RESID 100 (Q): H 7.623 7.623 7.479 0.144 RESID 101 (G): N 105.765 105.765 106.303 -0.538 RESID 101 (G): C 173.748 173.748 173.792 -0.044 RESID 101 (G): CA 45.203 45.203 44.916 0.287 RESID 101 (G): H 7.945 7.945 7.484 0.461 RESID 102 (Y): N 117.993 117.993 117.826 0.167 RESID 102 (Y): HA 4.672 4.672 4.569 0.103 RESID 102 (Y): C 174.747 174.747 174.749 -0.002 RESID 102 (Y): CA 56.254 56.254 56.622 -0.368 RESID 102 (Y): CB 39.048 39.048 40.995 -1.947 RESID 102 (Y): H 6.890 6.890 7.403 -0.513 RESID 103 (E): N 122.864 122.864 125.573 -2.709 RESID 103 (E): HA 4.507 4.507 4.430 0.077 RESID 103 (E): C 174.162 174.162 175.002 -0.840 RESID 103 (E): CA 56.384 56.384 55.626 0.758 RESID 103 (E): CB 30.371 30.371 29.102 1.269 RESID 103 (E): H 8.318 8.318 8.616 -0.298 RESID 104 (V): N 124.342 124.342 127.493 -3.151 RESID 104 (V): HA 5.228 5.228 5.118 0.110 RESID 104 (V): C 174.235 174.235 175.552 -1.317 RESID 104 (V): CA 59.280 59.280 61.400 -2.120 RESID 104 (V): CB 34.167 34.167 33.572 0.595 RESID 104 (V): H 8.651 8.651 7.856 0.795 RESID 105 (R): N 124.856 124.856 125.884 -1.028 RESID 105 (R): HA 4.915 4.915 4.893 0.022 RESID 105 (R): C 173.917 173.917 175.012 -1.095 RESID 105 (R): CA 52.465 52.465 53.469 -1.004 RESID 105 (R): CB 32.955 32.955 33.426 -0.471 RESID 105 (R): H 8.705 8.705 8.829 -0.124 RESID 106 (K): N 121.499 121.499 121.803 -0.304 RESID 106 (K): HA 5.578 5.578 5.234 0.344 RESID 106 (K): C 174.820 174.820 175.909 -1.089 RESID 106 (K): CA 53.868 53.868 55.550 -1.682 RESID 106 (K): CB 35.299 35.299 34.147 1.152 RESID 106 (K): H 8.807 8.807 8.537 0.270 RESID 107 (V): N 118.792 118.792 120.025 -1.233 RESID 107 (V): HA 4.615 4.615 4.524 0.091 RESID 107 (V): C 173.332 173.332 174.235 -0.903 RESID 107 (V): CA 60.222 60.222 60.481 -0.259 RESID 107 (V): CB 35.234 35.234 36.166 -0.932 RESID 107 (V): H 8.555 8.555 8.219 0.336 RESID 108 (T): N 114.072 114.072 116.120 -2.048 RESID 108 (T): HA 4.781 4.781 4.574 0.207 RESID 108 (T): C 174.625 174.625 174.505 0.120 RESID 108 (T): CA 62.221 62.221 62.418 -0.197 RESID 108 (T): CB 69.975 69.975 69.850 0.125 RESID 108 (T): H 8.604 8.604 8.500 0.104 RESID 109 (D): N 122.574 122.574 122.970 -0.396 RESID 109 (D): HA 4.738 4.738 4.847 -0.109 RESID 109 (D): C 175.796 175.796 176.590 -0.794 RESID 109 (D): CA 53.849 53.849 53.664 0.185 RESID 109 (D): CB 43.688 43.688 42.534 1.154 RESID 109 (D): H 8.036 8.036 7.910 0.126 RESID 110 (D): N 122.852 122.852 121.507 1.345 RESID 110 (D): HA 4.095 4.095 4.332 -0.237 RESID 110 (D): C 177.527 177.527 177.940 -0.413 RESID 110 (D): CA 57.388 57.388 57.862 -0.474 RESID 110 (D): CB 40.301 40.301 40.750 -0.449 RESID 110 (D): H 8.696 8.696 8.697 -0.001 RESID 111 (E): N 119.144 119.144 118.911 0.233 RESID 111 (E): HA 3.988 3.988 4.017 -0.029 RESID 111 (E): C 179.942 179.942 178.715 1.227 RESID 111 (E): CA 59.357 59.357 59.276 0.081 RESID 111 (E): CB 28.496 28.496 29.190 -0.694 RESID 111 (E): H 8.213 8.213 8.498 -0.285 RESID 112 (E): N 121.400 121.400 119.731 1.669 RESID 112 (E): HA 3.997 3.997 4.100 -0.103 RESID 112 (E): C 178.430 178.430 178.138 0.292 RESID 112 (E): CA 58.749 58.749 58.438 0.311 RESID 112 (E): CB 29.194 29.194 28.955 0.239 RESID 112 (E): H 8.234 8.234 8.478 -0.244 RESID 113 (A): N 120.316 120.316 122.567 -2.251 RESID 113 (A): HA 3.800 3.800 4.056 -0.256 RESID 113 (A): C 178.430 178.430 179.818 -1.388 RESID 113 (A): CA 55.382 55.382 55.210 0.172 RESID 113 (A): CB 18.602 18.602 18.096 0.505 RESID 113 (A): H 8.118 8.118 7.743 0.375 RESID 114 (L): N 116.901 116.901 117.521 -0.620 RESID 114 (L): HA 3.713 3.713 3.823 -0.110 RESID 114 (L): C 178.431 178.431 179.316 -0.885 RESID 114 (L): CA 57.675 57.675 57.583 0.092 RESID 114 (L): CB 40.936 40.936 41.356 -0.420 RESID 114 (L): H 7.743 7.743 7.571 0.172 RESID 115 (K): N 119.066 119.066 118.861 0.205 RESID 115 (K): HA 3.800 3.800 3.946 -0.146 RESID 115 (K): C 179.404 179.404 179.196 0.208 RESID 115 (K): CA 59.883 59.883 59.536 0.347 RESID 115 (K): CB 32.178 32.178 32.303 -0.125 RESID 115 (K): H 7.617 7.617 7.385 0.232 RESID 116 (I): N 120.613 120.613 119.267 1.346 RESID 116 (I): HA 3.460 3.460 3.580 -0.120 RESID 116 (I): C 177.016 177.016 177.527 -0.511 RESID 116 (I): CA 64.122 64.122 63.392 0.730 RESID 116 (I): CB 36.323 36.323 36.283 0.040 RESID 116 (I): H 8.004 8.004 8.135 -0.131 RESID 117 (V): N 120.234 120.234 120.423 -0.189 RESID 117 (V): HA 3.260 3.260 3.689 -0.429 RESID 117 (V): C 177.746 177.746 178.089 -0.343 RESID 117 (V): CA 67.505 67.505 66.580 0.925 RESID 117 (V): CB 30.753 30.753 30.704 0.049 RESID 117 (V): H 8.121 8.121 7.782 0.339 RESID 118 (R): N 118.415 118.415 118.241 0.174 RESID 118 (R): HA 3.893 3.893 3.916 -0.023 RESID 118 (R): C 178.966 178.966 178.981 -0.015 RESID 118 (R): CA 60.169 60.169 59.593 0.576 RESID 118 (R): CB 29.702 29.702 29.751 -0.049 RESID 118 (R): H 8.026 8.026 7.508 0.518 RESID 119 (E): N 122.419 122.419 120.344 2.075 RESID 119 (E): HA 4.027 4.027 4.000 0.027 RESID 119 (E): C 179.429 179.429 178.755 0.674 RESID 119 (E): CA 59.530 59.530 58.981 0.549 RESID 119 (E): CB 28.961 28.961 28.969 -0.008 RESID 119 (E): H 7.918 7.918 7.653 0.265 RESID 120 (F): N 119.597 119.597 119.562 0.035 RESID 120 (F): HA 4.022 4.022 3.771 0.251 RESID 120 (F): C 177.698 177.698 177.991 -0.293 RESID 120 (F): CA 56.868 56.868 60.519 -3.651 RESID 120 (F): CB 36.753 36.753 38.114 -1.361 RESID 120 (F): H 8.826 8.826 7.723 1.103 RESID 121 (M): N 116.596 116.596 116.726 -0.130 RESID 121 (M): HA 3.931 3.931 4.027 -0.096 RESID 121 (M): C 179.577 179.577 178.611 0.966 RESID 121 (M): CA 59.785 59.785 58.298 1.487 RESID 121 (M): CB 33.643 33.643 32.095 1.548 RESID 121 (M): H 8.317 8.317 8.340 -0.023 RESID 122 (Q): N 120.565 120.565 120.520 0.045 RESID 122 (Q): HA 4.135 4.135 4.009 0.126 RESID 122 (Q): C 178.893 178.893 177.923 0.970 RESID 122 (Q): CA 58.745 58.745 58.931 -0.186 RESID 122 (Q): CB 28.020 28.020 28.127 -0.107 RESID 122 (Q): H 8.054 8.054 7.958 0.096 RESID 123 (K): N 121.605 121.605 119.940 1.665 RESID 123 (K): HA 4.025 4.025 4.042 -0.017 RESID 123 (K): C 179.307 179.307 179.037 0.270 RESID 123 (K): CA 59.243 59.243 59.113 0.130 RESID 123 (K): CB 32.306 32.306 32.350 -0.044 RESID 123 (K): H 8.400 8.400 7.779 0.621 RESID 124 (A): N 121.873 121.873 120.597 1.276 RESID 124 (A): HA 4.144 4.144 4.329 -0.185 RESID 124 (A): C 179.112 179.112 179.373 -0.261 RESID 124 (A): CA 54.652 54.652 54.709 -0.057 RESID 124 (A): CB 18.934 18.934 18.388 0.546 RESID 124 (A): H 8.601 8.601 7.902 0.699 RESID 125 (G): N 104.755 104.755 106.817 -2.062 RESID 125 (G): C 175.553 175.553 176.423 -0.870 RESID 125 (G): CA 46.291 46.291 47.071 -0.779 RESID 125 (G): H 7.949 7.949 8.150 -0.201 RESID 126 (S): N 116.080 116.080 117.277 -1.197 RESID 126 (S): HA 4.447 4.447 4.426 0.021 RESID 126 (S): C 175.504 175.504 176.455 -0.951 RESID 126 (S): CA 59.965 59.965 60.891 -0.926 RESID 126 (S): CB 63.460 63.460 63.343 0.117 RESID 126 (S): H 7.861 7.861 7.679 0.182 RESID 127 (L): N 122.372 122.372 120.921 1.451 RESID 127 (L): HA 4.282 4.282 4.211 0.071 RESID 127 (L): C 177.990 177.990 178.785 -0.795 RESID 127 (L): CA 56.217 56.217 57.504 -1.286 RESID 127 (L): CB 42.073 42.073 42.311 -0.238 RESID 127 (L): H 7.882 7.882 7.402 0.480 RESID 128 (E): N 119.775 119.775 116.622 3.153 RESID 128 (E): HA 3.908 3.908 4.326 -0.418 RESID 128 (E): CA 57.611 57.611 57.853 -0.242 RESID 128 (E): CB 29.830 29.830 30.316 -0.486 RESID 128 (E): H 8.084 8.084 8.126 -0.042 RESID 131 (H): N 125.272 125.272 125.137 0.135 RESID 131 (H): H 8.059 8.059 7.816 0.243 N HA C CA CB H RESID 4 (L): 0.937 0.042 -1.474 0.165 0.680 1.155 RESID 5 (I): 0.856 -0.048 -1.563 1.599 2.225 0.623 RESID 6 (L): -0.416 0.352 -0.290 -0.411 0.989 0.692 RESID 7 (I): -3.771 0.376 -0.050 -2.082 -1.940 0.077 RESID 8 (N): 0.897 -0.034 2.760 -0.792 0.835 -0.234 RESID 9 (T): -2.555 -0.182 -4.540 1.126 -3.570 0.092 RESID 10 (N): -2.070 0.274 -0.349 -3.144 0.154 -0.265 RESID 11 (N): 1.136 -0.248 -0.451 -0.372 -0.795 0.739 RESID 12 (D): 2.623 0.047 0.556 -0.545 0.272 -0.318 RESID 13 (E): -0.515 -0.027 0.364 -0.149 -0.677 -0.148 RESID 14 (L): 2.547 -0.159 -0.982 0.275 -0.676 0.022 RESID 15 (I): -0.700 -0.315 -0.492 0.745 -0.056 0.650 RESID 16 (K): -1.033 -0.199 0.490 1.031 0.164 0.055 RESID 17 (K): -1.437 -0.080 0.538 0.294 0.589 -0.151 RESID 18 (I): 0.956 -0.273 -0.777 0.638 -0.070 0.810 RESID 19 (K): -1.318 -0.239 -1.407 0.947 0.240 0.619 RESID 20 (K): -2.309 -0.101 -0.835 0.197 -0.091 -0.251 RESID 21 (E): -0.680 -0.093 -0.050 -0.257 0.014 -0.308 RESID 22 (V): -3.493 -0.084 ----- -1.366 -2.552 0.338 RESID 24 (N): ----- 0.044 ----- 4.007 -0.496 ----- RESID 25 (Q): ----- 0.000 -0.651 ----- -0.334 ----- RESID 26 (G): -0.406 ----- -0.030 0.544 ----- 0.349 RESID 27 (Y): -0.530 -0.269 -0.890 0.489 -0.212 0.017 RESID 28 (Q): -3.809 0.081 -0.777 -0.907 2.287 -0.367 RESID 29 (V): -2.796 0.765 -0.481 -1.336 0.246 0.299 RESID 30 (R): 0.654 -0.066 -0.807 0.357 -1.319 0.195 RESID 31 (D): 1.708 -0.510 0.359 0.820 -0.998 -0.028 RESID 32 (V): -0.452 -0.080 -0.593 0.183 -0.111 -0.121 RESID 33 (N): -0.756 0.061 -0.055 0.047 0.543 0.667 RESID 34 (D): -3.484 -0.144 -0.378 0.704 -0.513 -0.310 RESID 35 (S): -4.158 -0.097 -0.184 0.239 -0.536 0.179 RESID 36 (D): 3.144 0.176 0.945 -0.015 -0.768 0.207 RESID 37 (E): 3.281 0.022 -0.327 0.167 0.491 1.394 RESID 38 (L): -2.197 -0.066 -0.583 0.481 -0.887 0.261 RESID 39 (K): -0.073 -0.056 0.348 0.053 -0.109 0.080 RESID 40 (K): 0.477 -0.064 -0.213 0.752 0.437 -0.046 RESID 41 (E): 1.221 -0.044 0.906 0.652 -0.661 0.853 RESID 42 (M): -0.796 0.209 0.947 0.318 -0.287 0.581 RESID 43 (K): 1.144 0.127 -0.783 -0.275 -0.148 -0.373 RESID 44 (K): -0.477 -0.059 0.468 1.115 0.248 0.039 RESID 45 (L): 0.235 0.026 0.101 0.039 0.321 0.440 RESID 46 (A): -1.641 -0.139 -0.076 0.379 -0.377 0.154 RESID 47 (E): -3.158 -0.028 -1.145 -0.839 -0.041 -0.371 RESID 48 (E): -0.152 0.136 -3.045 0.164 1.860 -0.353 RESID 49 (K): 0.796 0.256 0.365 -0.898 -0.084 0.427 RESID 50 (N): -1.087 -0.042 1.317 0.146 0.544 0.632 RESID 51 (F): 2.460 0.028 ----- 2.270 1.679 -0.424 RESID 52 (E): ----- 0.068 -2.775 0.892 2.612 ----- RESID 53 (K): -7.481 0.172 -0.950 1.116 0.534 -0.265 RESID 54 (I): 0.106 0.283 -1.789 0.439 3.540 0.612 RESID 55 (L): 1.043 0.559 -0.274 -0.067 -0.433 0.386 RESID 56 (I): 0.076 0.301 -0.831 0.508 0.637 0.847 RESID 57 (I): -0.330 0.087 0.032 -0.977 -1.177 -0.331 RESID 58 (S): -1.639 -0.335 -0.197 1.000 1.198 0.025 RESID 59 (N): -2.349 -0.429 0.222 -0.629 -0.187 0.012 RESID 60 (D): -0.976 -0.010 -0.227 0.463 -0.578 0.364 RESID 61 (K): 0.162 -0.375 -0.427 0.654 -0.438 0.211 RESID 62 (Q): -1.890 -0.051 0.658 -0.126 -0.662 0.681 RESID 63 (L): 0.144 0.145 -0.337 -1.068 -0.703 -0.451 RESID 64 (L): -2.308 -0.052 -5.954 -0.403 -0.503 0.009 RESID 65 (K): -0.643 -0.116 -0.596 0.159 0.062 0.299 RESID 66 (E): 0.484 0.031 -0.041 0.197 0.111 -0.035 RESID 67 (M): -2.009 -0.174 -0.888 0.661 0.694 0.260 RESID 68 (L): 0.522 -0.160 -0.501 0.685 -0.082 0.612 RESID 69 (E): -1.812 -0.040 -0.394 -0.070 -0.103 -0.370 RESID 70 (L): -0.807 0.092 0.263 -0.023 0.046 -0.139 RESID 71 (I): -1.834 -0.015 0.394 -0.948 0.049 0.154 RESID 72 (S): 1.086 0.152 0.395 -0.317 -0.383 0.025 RESID 73 (K): 0.145 0.200 -0.386 -0.582 0.100 0.227 RESID 74 (L): 0.203 0.095 -0.048 -0.330 -1.072 0.194 RESID 75 (G): -0.178 ----- 0.909 0.792 ----- 0.335 RESID 76 (Y): -3.132 0.132 0.121 -0.749 -3.794 -0.337 RESID 77 (K): -2.643 0.245 -0.885 -0.669 0.428 -0.545 RESID 78 (V): -1.599 0.320 -0.878 -0.919 0.469 -0.080 RESID 79 (F): 0.590 -0.044 -0.745 -1.014 -0.227 -0.248 RESID 80 (L): -1.204 0.128 -1.014 1.117 -0.144 0.049 RESID 81 (L): -1.098 0.043 -0.921 -0.247 0.259 0.297 RESID 82 (L): -2.722 0.144 -0.485 -0.726 0.902 0.152 RESID 83 (Q): -2.976 0.153 -0.301 -0.028 -1.011 -0.413 RESID 84 (D): -1.953 -0.401 -1.052 0.098 -0.044 -0.276 RESID 85 (Q): -0.997 0.062 -0.867 -0.916 0.092 -0.074 RESID 86 (D): -0.667 -0.183 0.114 -0.190 0.096 0.680 RESID 87 (E): 1.562 0.087 0.207 -1.246 -0.224 0.381 RESID 88 (N): 1.375 0.144 -0.483 -0.813 0.491 -0.094 RESID 89 (E): 0.477 -0.270 -0.597 -0.098 -0.061 0.280 RESID 90 (L): -2.315 0.059 -0.685 -1.057 0.444 0.015 RESID 91 (E): -0.615 0.089 -0.334 -0.679 -0.643 -0.264 RESID 92 (E): -0.650 -0.002 -0.805 0.206 -0.660 0.367 RESID 93 (F): 0.939 -0.023 0.147 1.021 -0.627 0.263 RESID 94 (K): -2.149 -0.092 -0.778 0.034 -0.096 0.443 RESID 95 (R): 0.104 0.181 1.111 -0.095 0.067 0.109 RESID 96 (K): -0.174 0.028 0.365 -0.186 0.069 0.211 RESID 97 (I): -0.138 -0.138 0.164 -1.124 -0.776 0.386 RESID 98 (E): 1.300 -0.046 0.623 0.033 -0.169 0.334 RESID 99 (S): 0.674 0.022 -1.218 -0.091 -0.268 0.454 RESID 100 (Q): 0.003 -0.013 0.487 0.123 0.079 0.144 RESID 101 (G): -0.538 ----- -0.044 0.287 ----- 0.461 RESID 102 (Y): 0.167 0.103 -0.002 -0.368 -1.947 -0.513 RESID 103 (E): -2.709 0.077 -0.840 0.758 1.269 -0.298 RESID 104 (V): -3.151 0.110 -1.317 -2.120 0.595 0.795 RESID 105 (R): -1.028 0.022 -1.095 -1.004 -0.471 -0.124 RESID 106 (K): -0.304 0.344 -1.089 -1.682 1.152 0.270 RESID 107 (V): -1.233 0.091 -0.903 -0.259 -0.932 0.336 RESID 108 (T): -2.048 0.207 0.120 -0.197 0.125 0.104 RESID 109 (D): -0.396 -0.109 -0.794 0.185 1.154 0.126 RESID 110 (D): 1.345 -0.237 -0.413 -0.474 -0.449 -0.001 RESID 111 (E): 0.233 -0.029 1.227 0.081 -0.694 -0.285 RESID 112 (E): 1.669 -0.103 0.292 0.311 0.239 -0.244 RESID 113 (A): -2.251 -0.256 -1.388 0.172 0.505 0.375 RESID 114 (L): -0.620 -0.110 -0.885 0.092 -0.420 0.172 RESID 115 (K): 0.205 -0.146 0.208 0.347 -0.125 0.232 RESID 116 (I): 1.346 -0.120 -0.511 0.730 0.040 -0.131 RESID 117 (V): -0.189 -0.429 -0.343 0.925 0.049 0.339 RESID 118 (R): 0.174 -0.023 -0.015 0.576 -0.049 0.518 RESID 119 (E): 2.075 0.027 0.674 0.549 -0.008 0.265 RESID 120 (F): 0.035 0.251 -0.293 -3.651 -1.361 1.103 RESID 121 (M): -0.130 -0.096 0.966 1.487 1.548 -0.023 RESID 122 (Q): 0.045 0.126 0.970 -0.186 -0.107 0.096 RESID 123 (K): 1.665 -0.017 0.270 0.130 -0.044 0.621 RESID 124 (A): 1.276 -0.185 -0.261 -0.057 0.546 0.699 RESID 125 (G): -2.062 ----- -0.870 -0.779 ----- -0.201 RESID 126 (S): -1.197 0.021 -0.951 -0.926 0.117 0.182 RESID 127 (L): 1.451 0.071 -0.795 -1.286 -0.238 0.480 RESID 128 (E): 3.153 -0.418 ----- -0.242 -0.486 -0.042 RESID 131 (H): 0.135 ----- ----- ----- ----- 0.243 DATA CS_STAT_INFO N RMS: 1.782 ppm Count: 122 Average Difference: 0.511 +/- 1.714 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 129 Average Difference: -0.024 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 1.079 ppm Count: 121 Average Difference: 0.379 +/- 1.014 ppm DATA CS_STAT_INFO CA RMS: 0.935 ppm Count: 124 Average Difference: 0.053 +/- 0.938 ppm DATA CS_STAT_INFO CB RMS: 0.965 ppm Count: 121 Average Difference: 0.040 +/- 0.969 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 123 Average Difference: -0.162 +/- 0.379 ppm