For BMRB entry 19579: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID -4 (S): CB 63.876 63.876 63.357 0.519 RESID -2 (N): N 118.808 118.808 116.882 1.926 RESID -2 (N): C 175.184 175.184 175.062 0.122 RESID -2 (N): CA 53.399 53.399 54.694 -1.295 RESID -2 (N): H 8.307 8.307 8.741 -0.434 RESID 2 (T): N 116.876 116.876 116.925 -0.049 RESID 2 (T): HA 4.348 4.348 4.462 -0.114 RESID 2 (T): C 174.600 174.600 174.705 -0.105 RESID 2 (T): CA 61.785 61.785 62.108 -0.323 RESID 2 (T): CB 69.800 69.800 68.311 1.490 RESID 2 (T): H 8.176 8.176 8.324 -0.148 RESID 3 (S): N 117.968 117.968 120.855 -2.887 RESID 3 (S): C 174.732 174.732 174.661 0.071 RESID 3 (S): CA 58.585 58.585 58.165 0.420 RESID 3 (S): H 8.248 8.248 8.149 0.099 RESID 5 (G): N 108.381 108.381 109.011 -0.630 RESID 5 (G): C 173.728 173.728 173.144 0.584 RESID 5 (G): CA 45.215 45.215 45.128 0.087 RESID 5 (G): H 8.134 8.134 7.815 0.319 RESID 6 (Y): N 120.011 120.011 121.283 -1.272 RESID 6 (Y): HA 4.464 4.464 4.995 -0.531 RESID 6 (Y): C 176.232 176.232 176.221 0.011 RESID 6 (Y): CA 58.175 58.175 57.936 0.239 RESID 6 (Y): CB 38.764 38.764 39.387 -0.623 RESID 6 (Y): H 8.096 8.096 8.510 -0.414 RESID 7 (G): N 110.530 110.530 111.235 -0.705 RESID 7 (G): C 173.772 173.772 172.424 1.348 RESID 7 (G): CA 45.222 45.222 44.638 0.584 RESID 7 (G): H 8.283 8.283 8.307 -0.024 RESID 8 (Y): N 120.132 120.132 118.212 1.920 RESID 8 (Y): HA 4.483 4.483 4.878 -0.395 RESID 8 (Y): C 176.420 176.420 175.878 0.542 RESID 8 (Y): CA 58.334 58.334 56.287 2.047 RESID 8 (Y): CB 38.745 38.745 38.957 -0.212 RESID 8 (Y): H 7.987 7.987 8.173 -0.186 RESID 9 (G): N 110.831 110.831 116.133 -5.302 RESID 9 (G): C 174.335 174.335 173.599 0.736 RESID 9 (G): CA 45.449 45.449 44.325 1.124 RESID 9 (G): H 8.400 8.400 8.769 -0.369 RESID 10 (T): N 113.216 113.216 116.408 -3.192 RESID 10 (T): HA 4.366 4.366 4.224 0.142 RESID 10 (T): C 174.721 174.721 175.130 -0.409 RESID 10 (T): CA 61.829 61.829 62.589 -0.760 RESID 10 (T): CB 69.881 69.881 68.828 1.054 RESID 10 (T): H 8.012 8.012 8.220 -0.208 RESID 11 (S): N 117.904 117.904 123.703 -5.799 RESID 11 (S): HA 4.414 4.414 4.657 -0.243 RESID 11 (S): C 174.335 174.335 174.075 0.260 RESID 11 (S): CA 58.363 58.363 57.369 0.994 RESID 11 (S): CB 63.911 63.911 62.762 1.149 RESID 11 (S): H 8.342 8.342 8.495 -0.153 RESID 12 (A): N 126.003 126.003 127.371 -1.368 RESID 12 (A): HA 4.238 4.238 4.349 -0.111 RESID 12 (A): C 177.468 177.468 176.565 0.903 RESID 12 (A): CA 52.772 52.772 52.260 0.512 RESID 12 (A): CB 19.088 19.088 19.258 -0.170 RESID 12 (A): H 8.274 8.274 8.736 -0.462 RESID 13 (A): N 122.954 122.954 122.108 0.846 RESID 13 (A): HA 4.225 4.225 4.559 -0.334 RESID 13 (A): C 178.207 178.207 176.122 2.085 RESID 13 (A): CA 52.579 52.579 52.688 -0.110 RESID 13 (A): CB 19.291 19.291 19.944 -0.653 RESID 13 (A): H 8.121 8.121 7.605 0.516 RESID 14 (A): N 123.733 123.733 124.667 -0.934 RESID 14 (A): HA 4.257 4.257 4.385 -0.128 RESID 14 (A): C 178.227 178.227 176.297 1.930 RESID 14 (A): CA 52.749 52.749 52.671 0.078 RESID 14 (A): CB 19.276 19.276 19.876 -0.600 RESID 14 (A): H 8.262 8.262 8.076 0.186 RESID 15 (G): N 108.014 108.014 110.413 -2.399 RESID 15 (G): C 173.849 173.849 173.435 0.414 RESID 15 (G): CA 45.311 45.311 45.287 0.024 RESID 15 (G): H 8.239 8.239 8.358 -0.119 RESID 16 (A): N 123.529 123.529 126.459 -2.930 RESID 16 (A): HA 4.298 4.298 4.663 -0.365 RESID 16 (A): C 178.108 178.108 175.938 2.170 RESID 16 (A): CA 52.711 52.711 52.342 0.369 RESID 16 (A): CB 19.316 19.316 21.332 -2.016 RESID 16 (A): H 8.102 8.102 7.778 0.324 RESID 17 (G): N 108.099 108.099 109.521 -1.422 RESID 17 (G): C 174.081 174.081 173.548 0.533 RESID 17 (G): CA 45.235 45.235 45.605 -0.370 RESID 17 (G): H 8.356 8.356 8.677 -0.321 RESID 18 (V): N 119.220 119.220 120.889 -1.669 RESID 18 (V): HA 4.067 4.067 4.270 -0.203 RESID 18 (V): C 175.946 175.946 176.162 -0.216 RESID 18 (V): CA 62.283 62.283 60.970 1.313 RESID 18 (V): CB 32.764 32.764 32.750 0.014 RESID 18 (V): H 7.899 7.899 7.999 -0.100 RESID 19 (A): N 127.804 127.804 120.675 7.129 RESID 19 (A): HA 4.287 4.287 3.043 1.244 RESID 19 (A): C 177.303 177.303 175.395 1.908 RESID 19 (A): CA 52.460 52.460 53.063 -0.603 RESID 19 (A): CB 19.299 19.299 17.389 1.910 RESID 19 (A): H 8.377 8.377 8.150 0.227 RESID 20 (A): N 123.602 123.602 120.561 3.041 RESID 20 (A): HA 4.279 4.279 4.524 -0.245 RESID 20 (A): C 178.086 178.086 177.702 0.384 RESID 20 (A): CA 52.752 52.752 50.858 1.894 RESID 20 (A): CB 19.315 19.315 20.963 -1.648 RESID 20 (A): H 8.261 8.261 7.548 0.713 RESID 21 (G): N 108.033 108.033 113.320 -5.287 RESID 21 (G): C 174.213 174.213 175.147 -0.934 RESID 21 (G): CA 45.291 45.291 46.531 -1.240 RESID 21 (G): H 8.323 8.323 8.917 -0.594 RESID 22 (S): N 115.596 115.596 119.618 -4.022 RESID 22 (S): HA 4.369 4.369 4.651 -0.282 RESID 22 (S): C 175.328 175.328 173.100 2.228 RESID 22 (S): CA 58.686 58.686 58.097 0.589 RESID 22 (S): CB 63.915 63.915 63.980 -0.065 RESID 22 (S): H 8.118 8.118 8.299 -0.181 RESID 23 (Y): N 121.490 121.490 121.217 0.273 RESID 23 (Y): HA 4.769 4.769 4.773 -0.004 RESID 23 (Y): C 175.890 175.890 174.930 0.960 RESID 23 (Y): CA 57.724 57.724 56.889 0.835 RESID 23 (Y): CB 37.863 37.863 38.554 -0.691 RESID 23 (Y): H 8.620 8.620 7.519 1.101 RESID 24 (A): N 121.940 121.940 126.711 -4.771 RESID 24 (A): HA 3.881 3.881 4.643 -0.762 RESID 24 (A): C 179.366 179.366 177.554 1.812 RESID 24 (A): CA 55.393 55.393 52.151 3.242 RESID 24 (A): CB 18.540 18.540 20.945 -2.405 RESID 24 (A): H 8.127 8.127 9.262 -1.135 RESID 25 (G): N 106.527 106.527 108.486 -1.959 RESID 25 (G): C 175.074 175.074 175.165 -0.091 RESID 25 (G): CA 47.197 47.197 47.265 -0.068 RESID 25 (G): H 8.647 8.647 8.548 0.099 RESID 26 (A): N 122.752 122.752 123.815 -1.063 RESID 26 (A): HA 4.027 4.027 4.153 -0.126 RESID 26 (A): C 177.490 177.490 178.925 -1.435 RESID 26 (A): CA 54.536 54.536 54.592 -0.056 RESID 26 (A): CB 18.976 18.976 18.481 0.495 RESID 26 (A): H 7.552 7.552 7.894 -0.342 RESID 27 (V): N 113.110 113.110 113.510 -0.400 RESID 27 (V): HA 3.461 3.461 3.903 -0.442 RESID 27 (V): C 179.366 179.366 178.100 1.266 RESID 27 (V): CA 65.563 65.563 65.087 0.476 RESID 27 (V): CB 32.095 32.095 31.824 0.271 RESID 27 (V): H 7.283 7.283 7.155 0.128 RESID 28 (N): N 119.671 119.671 120.295 -0.624 RESID 28 (N): HA 4.355 4.355 4.412 -0.057 RESID 28 (N): C 177.667 177.667 177.220 0.447 RESID 28 (N): CA 56.091 56.091 56.401 -0.310 RESID 28 (N): CB 38.320 38.320 37.748 0.572 RESID 28 (N): H 8.374 8.374 8.215 0.159 RESID 29 (R): N 116.957 116.957 120.935 -3.978 RESID 29 (R): HA 4.118 4.118 4.189 -0.071 RESID 29 (R): C 177.457 177.457 178.752 -1.295 RESID 29 (R): CA 58.695 58.695 58.032 0.663 RESID 29 (R): CB 30.137 30.137 29.700 0.437 RESID 29 (R): H 7.860 7.860 7.728 0.132 RESID 30 (L): N 121.060 121.060 119.030 2.030 RESID 30 (L): HA 3.954 3.954 4.192 -0.238 RESID 30 (L): C 174.975 174.975 177.381 -2.406 RESID 30 (L): CA 57.222 57.222 56.542 0.680 RESID 30 (L): CB 40.958 40.958 42.035 -1.077 RESID 30 (L): H 7.524 7.524 7.768 -0.244 RESID 31 (S): N 106.764 106.764 112.651 -5.887 RESID 31 (S): HA 4.523 4.523 4.419 0.104 RESID 31 (S): C 174.666 174.666 174.925 -0.259 RESID 31 (S): CA 57.680 57.680 58.777 -1.097 RESID 31 (S): CB 63.290 63.290 63.277 0.013 RESID 31 (S): H 7.046 7.046 7.765 -0.719 RESID 32 (S): N 117.235 117.235 118.622 -1.387 RESID 32 (S): HA 4.383 4.383 4.626 -0.243 RESID 32 (S): C 174.677 174.677 174.960 -0.283 RESID 32 (S): CA 58.027 58.027 57.809 0.218 RESID 32 (S): CB 66.069 66.069 64.945 1.124 RESID 32 (S): H 7.721 7.721 7.379 0.342 RESID 33 (A): N 126.048 126.048 126.881 -0.833 RESID 33 (A): HA 4.098 4.098 4.009 0.089 RESID 33 (A): C 180.822 180.822 179.644 1.178 RESID 33 (A): CA 54.741 54.741 54.954 -0.213 RESID 33 (A): CB 18.029 18.029 18.413 -0.384 RESID 33 (A): H 8.980 8.980 8.939 0.041 RESID 34 (E): N 117.978 117.978 119.343 -1.365 RESID 34 (E): HA 3.935 3.935 3.946 -0.011 RESID 34 (E): C 178.560 178.560 178.800 -0.240 RESID 34 (E): CA 60.374 60.374 59.617 0.757 RESID 34 (E): CB 28.813 28.813 29.085 -0.272 RESID 34 (E): H 8.993 8.993 8.566 0.427 RESID 35 (A): N 123.748 123.748 121.785 1.963 RESID 35 (A): HA 4.051 4.051 4.241 -0.190 RESID 35 (A): C 179.101 179.101 179.565 -0.464 RESID 35 (A): CA 55.419 55.419 54.911 0.508 RESID 35 (A): CB 19.284 19.284 18.307 0.977 RESID 35 (A): H 7.443 7.443 8.249 -0.806 RESID 36 (A): N 118.503 118.503 120.089 -1.586 RESID 36 (A): HA 3.755 3.755 3.954 -0.199 RESID 36 (A): C 180.745 180.745 179.874 0.871 RESID 36 (A): CA 55.541 55.541 54.912 0.629 RESID 36 (A): CB 17.026 17.026 17.952 -0.926 RESID 36 (A): H 7.484 7.484 7.873 -0.389 RESID 37 (S): N 114.688 114.688 114.162 0.526 RESID 37 (S): HA 4.170 4.170 4.249 -0.079 RESID 37 (S): C 177.214 177.214 176.841 0.373 RESID 37 (S): CA 61.628 61.628 60.845 0.783 RESID 37 (S): CB 62.653 62.653 63.063 -0.410 RESID 37 (S): H 8.178 8.178 8.129 0.049 RESID 38 (R): N 123.817 123.817 121.507 2.310 RESID 38 (R): HA 4.004 4.004 4.069 -0.065 RESID 38 (R): C 179.564 179.564 178.855 0.709 RESID 38 (R): CA 60.657 60.657 59.144 1.513 RESID 38 (R): CB 31.813 31.813 30.411 1.402 RESID 38 (R): H 7.882 7.882 7.506 0.376 RESID 39 (V): N 120.446 120.446 119.726 0.720 RESID 39 (V): HA 3.329 3.329 3.636 -0.307 RESID 39 (V): C 178.505 178.505 177.828 0.677 RESID 39 (V): CA 68.194 68.194 66.820 1.374 RESID 39 (V): CB 31.570 31.570 31.641 -0.071 RESID 39 (V): H 8.543 8.543 8.212 0.331 RESID 40 (S): N 114.009 114.009 114.750 -0.741 RESID 40 (S): HA 4.080 4.080 3.979 0.101 RESID 40 (S): C 176.340 176.340 176.501 -0.161 RESID 40 (S): CA 62.940 62.940 62.166 0.774 RESID 40 (S): CB 62.953 62.953 62.621 0.332 RESID 40 (S): H 8.602 8.602 8.415 0.187 RESID 41 (S): N 114.648 114.648 115.427 -0.779 RESID 41 (S): HA 4.333 4.333 4.438 -0.105 RESID 41 (S): C 174.390 174.390 175.284 -0.894 RESID 41 (S): CA 60.828 60.828 59.350 1.478 RESID 41 (S): CB 63.563 63.563 63.203 0.360 RESID 41 (S): H 8.003 8.003 7.754 0.249 RESID 42 (N): N 117.849 117.849 119.463 -1.614 RESID 42 (N): HA 4.964 4.964 4.747 0.217 RESID 42 (N): C 174.677 174.677 176.931 -2.254 RESID 42 (N): CA 55.363 55.363 54.537 0.826 RESID 42 (N): CB 42.266 42.266 40.390 1.876 RESID 42 (N): H 7.600 7.600 7.819 -0.219 RESID 43 (I): N 116.952 116.952 117.947 -0.995 RESID 43 (I): HA 3.671 3.671 3.771 -0.100 RESID 43 (I): C 176.773 176.773 176.872 -0.099 RESID 43 (I): CA 65.227 65.227 65.327 -0.100 RESID 43 (I): CB 37.410 37.410 37.237 0.173 RESID 43 (I): H 7.336 7.336 8.525 -1.189 RESID 44 (A): N 122.396 122.396 121.896 0.500 RESID 44 (A): HA 4.036 4.036 3.924 0.112 RESID 44 (A): C 180.304 180.304 178.692 1.612 RESID 44 (A): CA 55.388 55.388 54.853 0.535 RESID 44 (A): CB 17.488 17.488 18.098 -0.610 RESID 44 (A): H 8.617 8.617 8.314 0.303 RESID 45 (A): N 120.804 120.804 121.378 -0.574 RESID 45 (A): HA 4.053 4.053 4.173 -0.120 RESID 45 (A): C 180.591 180.591 180.212 0.379 RESID 45 (A): CA 54.752 54.752 54.590 0.162 RESID 45 (A): CB 18.617 18.617 18.575 0.042 RESID 45 (A): H 7.913 7.913 7.703 0.210 RESID 46 (I): N 117.637 117.637 119.790 -2.153 RESID 46 (I): HA 3.628 3.628 3.770 -0.142 RESID 46 (I): C 177.612 177.612 178.391 -0.779 RESID 46 (I): CA 63.279 63.279 64.621 -1.342 RESID 46 (I): CB 37.660 37.660 37.763 -0.103 RESID 46 (I): H 7.313 7.313 7.617 -0.304 RESID 47 (A): N 121.493 121.493 122.569 -1.076 RESID 47 (A): HA 3.944 3.944 4.188 -0.244 RESID 47 (A): C 178.538 178.538 178.304 0.234 RESID 47 (A): CA 55.387 55.387 54.718 0.669 RESID 47 (A): CB 18.979 18.979 18.357 0.622 RESID 47 (A): H 8.413 8.413 8.613 -0.200 RESID 48 (S): N 109.024 109.024 112.454 -3.430 RESID 48 (S): HA 4.352 4.352 4.592 -0.240 RESID 48 (S): C 176.056 176.056 174.606 1.450 RESID 48 (S): CA 59.977 59.977 58.993 0.984 RESID 48 (S): CB 63.838 63.838 63.984 -0.146 RESID 48 (S): H 8.030 8.030 7.719 0.311 RESID 49 (G): N 108.121 108.121 108.273 -0.152 RESID 49 (G): C 174.820 174.820 174.286 0.534 RESID 49 (G): CA 45.193 45.193 45.476 -0.283 RESID 49 (G): H 8.048 8.048 7.843 0.205 RESID 50 (G): N 111.955 111.955 108.509 3.446 RESID 50 (G): C 174.975 174.975 173.907 1.068 RESID 50 (G): CA 46.182 46.182 45.780 0.402 RESID 50 (G): H 8.409 8.409 8.604 -0.195 RESID 51 (A): N 126.247 126.247 122.855 3.392 RESID 51 (A): HA 3.819 3.819 4.630 -0.811 RESID 51 (A): C 179.697 179.697 179.013 0.684 RESID 51 (A): CA 55.060 55.060 52.273 2.787 RESID 51 (A): CB 18.279 18.279 19.276 -0.997 RESID 51 (A): H 9.119 9.119 8.061 1.058 RESID 52 (S): N 111.975 111.975 116.267 -4.292 RESID 52 (S): HA 4.222 4.222 4.320 -0.098 RESID 52 (S): C 174.983 174.983 175.089 -0.106 RESID 52 (S): CA 60.814 60.814 60.886 -0.072 RESID 52 (S): CB 62.977 62.977 62.965 0.013 RESID 52 (S): H 8.231 8.231 8.543 -0.312 RESID 53 (A): N 122.484 122.484 122.000 0.484 RESID 53 (A): HA 4.402 4.402 4.459 -0.057 RESID 53 (A): C 177.391 177.391 178.159 -0.768 RESID 53 (A): CA 52.127 52.127 52.507 -0.380 RESID 53 (A): CB 19.946 19.946 18.793 1.153 RESID 53 (A): H 7.602 7.602 7.949 -0.347 RESID 54 (L): N 117.414 117.414 120.295 -2.881 RESID 54 (L): HA 3.879 3.879 4.074 -0.195 RESID 54 (L): C 174.434 174.434 176.387 -1.953 RESID 54 (L): CA 60.315 60.315 59.809 0.506 RESID 54 (L): CB 39.620 39.620 39.663 -0.043 RESID 54 (L): H 7.408 7.408 7.440 -0.032 RESID 55 (P): HA 4.191 4.191 4.363 -0.172 RESID 55 (P): CA 66.934 66.934 65.158 1.776 RESID 55 (P): CB 31.050 31.050 31.078 -0.028 RESID 56 (S): N 113.559 113.559 111.446 2.113 RESID 56 (S): HA 4.234 4.234 4.548 -0.314 RESID 56 (S): C 176.552 176.552 174.639 1.913 RESID 56 (S): CA 61.233 61.233 58.883 2.350 RESID 56 (S): CB 62.733 62.733 62.946 -0.213 RESID 56 (S): H 7.834 7.834 7.455 0.379 RESID 57 (V): N 123.292 123.292 118.293 4.999 RESID 57 (V): HA 3.743 3.743 4.276 -0.533 RESID 57 (V): C 178.042 178.042 176.244 1.798 RESID 57 (V): CA 66.460 66.460 62.789 3.671 RESID 57 (V): CB 31.768 31.768 33.767 -1.999 RESID 57 (V): H 8.263 8.263 7.595 0.668 RESID 58 (I): N 118.510 118.510 121.127 -2.617 RESID 58 (I): HA 3.684 3.684 3.715 -0.031 RESID 58 (I): C 176.221 176.221 177.947 -1.726 RESID 58 (I): CA 65.082 65.082 66.430 -1.348 RESID 58 (I): CB 37.349 37.349 37.845 -0.496 RESID 58 (I): H 8.873 8.873 8.700 0.173 RESID 59 (S): N 114.238 114.238 113.809 0.429 RESID 59 (S): HA 4.305 4.305 4.572 -0.267 RESID 59 (S): C 177.534 177.534 176.027 1.507 RESID 59 (S): CA 61.586 61.586 60.444 1.141 RESID 59 (S): CB 62.951 62.951 63.052 -0.101 RESID 59 (S): H 7.388 7.388 8.458 -1.070 RESID 60 (N): N 120.810 120.810 120.758 0.052 RESID 60 (N): HA 4.360 4.360 4.643 -0.283 RESID 60 (N): C 178.616 178.616 177.890 0.726 RESID 60 (N): CA 56.715 56.715 55.918 0.797 RESID 60 (N): CB 38.996 38.996 38.400 0.596 RESID 60 (N): H 8.147 8.147 7.798 0.349 RESID 61 (I): N 121.116 121.116 120.998 0.118 RESID 61 (I): HA 3.521 3.521 3.703 -0.182 RESID 61 (I): C 176.972 176.972 177.572 -0.600 RESID 61 (I): CA 66.562 66.562 65.174 1.389 RESID 61 (I): CB 39.006 39.006 37.840 1.166 RESID 61 (I): H 8.642 8.642 7.694 0.948 RESID 62 (Y): N 119.953 119.953 121.425 -1.472 RESID 62 (Y): HA 3.623 3.623 4.017 -0.394 RESID 62 (Y): C 176.828 176.828 177.397 -0.569 RESID 62 (Y): CA 63.083 63.083 62.474 0.609 RESID 62 (Y): CB 38.975 38.975 38.120 0.855 RESID 62 (Y): H 9.192 9.192 8.051 1.141 RESID 63 (S): N 111.464 111.464 114.949 -3.485 RESID 63 (S): HA 4.035 4.035 4.076 -0.041 RESID 63 (S): C 177.325 177.325 176.959 0.366 RESID 63 (S): CA 62.027 62.027 62.708 -0.681 RESID 63 (S): CB 62.565 62.565 62.555 0.010 RESID 63 (S): H 8.320 8.320 7.859 0.461 RESID 64 (G): N 110.383 110.383 109.696 0.687 RESID 64 (G): C 175.581 175.581 175.130 0.451 RESID 64 (G): CA 47.314 47.314 46.870 0.444 RESID 64 (G): H 7.724 7.724 7.719 0.005 RESID 65 (V): N 124.665 124.665 120.429 4.236 RESID 65 (V): HA 3.244 3.244 3.763 -0.519 RESID 65 (V): C 180.072 180.072 177.412 2.660 RESID 65 (V): CA 67.004 67.004 65.726 1.278 RESID 65 (V): CB 31.708 31.708 31.843 -0.135 RESID 65 (V): H 8.584 8.584 7.461 1.123 RESID 66 (V): N 120.803 120.803 119.436 1.367 RESID 66 (V): HA 3.723 3.723 3.484 0.239 RESID 66 (V): C 179.829 179.829 178.280 1.549 RESID 66 (V): CA 66.215 66.215 66.196 0.019 RESID 66 (V): CB 31.755 31.755 31.320 0.435 RESID 66 (V): H 8.305 8.305 7.967 0.338 RESID 67 (A): N 123.266 123.266 121.014 2.252 RESID 67 (A): HA 4.164 4.164 4.197 -0.033 RESID 67 (A): C 178.560 178.560 178.334 0.226 RESID 67 (A): CA 54.424 54.424 54.017 0.407 RESID 67 (A): CB 18.011 18.011 18.122 -0.111 RESID 67 (A): H 7.979 7.979 8.027 -0.048 RESID 68 (S): N 112.669 112.669 114.802 -2.133 RESID 68 (S): HA 4.436 4.436 4.367 0.069 RESID 68 (S): C 174.555 174.555 175.467 -0.912 RESID 68 (S): CA 59.634 59.634 58.936 0.698 RESID 68 (S): CB 63.943 63.943 63.883 0.060 RESID 68 (S): H 7.674 7.674 7.439 0.235 RESID 69 (G): N 109.146 109.146 108.305 0.841 RESID 69 (G): C 173.904 173.904 173.697 0.207 RESID 69 (G): CA 45.231 45.231 44.852 0.379 RESID 69 (G): H 7.939 7.939 7.546 0.393 RESID 70 (V): N 119.926 119.926 118.975 0.951 RESID 70 (V): HA 3.910 3.910 4.289 -0.379 RESID 70 (V): C 174.997 174.997 175.680 -0.683 RESID 70 (V): CA 62.284 62.284 60.590 1.694 RESID 70 (V): CB 32.424 32.424 34.535 -2.111 RESID 70 (V): H 6.723 6.723 7.423 -0.700 RESID 71 (S): N 120.581 120.581 120.353 0.228 RESID 71 (S): HA 4.386 4.386 4.467 -0.081 RESID 71 (S): C 175.559 175.559 175.453 0.106 RESID 71 (S): CA 58.441 58.441 58.676 -0.235 RESID 71 (S): CB 64.632 64.632 63.841 0.791 RESID 71 (S): H 8.577 8.577 8.520 0.057 RESID 72 (S): N 117.898 117.898 118.999 -1.101 RESID 72 (S): HA 4.083 4.083 4.090 -0.007 RESID 72 (S): C 176.255 176.255 176.675 -0.420 RESID 72 (S): CA 61.586 61.586 62.514 -0.928 RESID 72 (S): CB 62.622 62.622 62.896 -0.274 RESID 72 (S): H 8.889 8.889 8.673 0.216 RESID 73 (N): N 118.976 118.976 118.948 0.028 RESID 73 (N): HA 4.657 4.657 4.526 0.131 RESID 73 (N): C 176.506 176.506 177.475 -0.969 RESID 73 (N): CA 56.061 56.061 55.566 0.495 RESID 73 (N): CB 38.000 38.000 38.398 -0.398 RESID 73 (N): H 8.519 8.519 8.470 0.049 RESID 74 (E): N 118.543 118.543 118.467 0.076 RESID 74 (E): HA 4.110 4.110 4.123 -0.013 RESID 74 (E): C 176.994 176.994 178.032 -1.038 RESID 74 (E): CA 58.026 58.026 58.614 -0.588 RESID 74 (E): CB 31.363 31.363 29.300 2.063 RESID 74 (E): H 7.768 7.768 8.371 -0.603 RESID 75 (A): N 121.901 121.901 124.540 -2.639 RESID 75 (A): HA 3.690 3.690 3.968 -0.278 RESID 75 (A): C 178.318 178.318 179.164 -0.846 RESID 75 (A): CA 55.228 55.228 55.313 -0.085 RESID 75 (A): CB 18.641 18.641 18.335 0.306 RESID 75 (A): H 8.069 8.069 8.362 -0.293 RESID 76 (L): N 117.360 117.360 119.502 -2.142 RESID 76 (L): HA 4.110 4.110 4.143 -0.033 RESID 76 (L): C 177.854 177.854 178.844 -0.990 RESID 76 (L): CA 58.014 58.014 57.839 0.175 RESID 76 (L): CB 40.768 40.768 42.010 -1.242 RESID 76 (L): H 8.121 8.121 7.574 0.547 RESID 77 (I): N 116.714 116.714 119.027 -2.313 RESID 77 (I): HA 3.452 3.452 3.643 -0.191 RESID 77 (I): C 176.883 176.883 178.063 -1.180 RESID 77 (I): CA 64.258 64.258 64.866 -0.608 RESID 77 (I): CB 36.742 36.742 36.988 -0.246 RESID 77 (I): H 7.607 7.607 7.525 0.082 RESID 78 (Q): N 119.338 119.338 119.965 -0.627 RESID 78 (Q): HA 3.632 3.632 3.883 -0.251 RESID 78 (Q): C 177.521 177.521 178.325 -0.804 RESID 78 (Q): CA 60.320 60.320 59.399 0.921 RESID 78 (Q): CB 28.175 28.175 28.633 -0.458 RESID 78 (Q): H 8.119 8.119 8.639 -0.520 RESID 79 (A): N 119.218 119.218 122.089 -2.871 RESID 79 (A): HA 3.872 3.872 4.036 -0.164 RESID 79 (A): C 179.311 179.311 179.891 -0.580 RESID 79 (A): CA 54.825 54.825 55.121 -0.296 RESID 79 (A): CB 17.819 17.819 18.446 -0.627 RESID 79 (A): H 8.639 8.639 7.947 0.692 RESID 80 (L): N 116.262 116.262 118.390 -2.128 RESID 80 (L): HA 3.899 3.899 3.993 -0.094 RESID 80 (L): C 178.914 178.914 179.095 -0.181 RESID 80 (L): CA 58.011 58.011 57.362 0.649 RESID 80 (L): CB 41.615 41.615 41.773 -0.158 RESID 80 (L): H 8.450 8.450 7.645 0.805 RESID 81 (L): N 118.995 118.995 120.148 -1.153 RESID 81 (L): HA 3.972 3.972 3.906 0.066 RESID 81 (L): C 180.127 180.127 179.538 0.589 RESID 81 (L): CA 57.983 57.983 58.295 -0.312 RESID 81 (L): CB 42.543 42.543 41.149 1.394 RESID 81 (L): H 8.151 8.151 8.535 -0.384 RESID 82 (E): N 124.890 124.890 118.939 5.951 RESID 82 (E): HA 3.633 3.633 4.157 -0.524 RESID 82 (E): C 178.505 178.505 178.652 -0.147 RESID 82 (E): CA 61.300 61.300 58.799 2.501 RESID 82 (E): CB 29.779 29.779 29.509 0.270 RESID 82 (E): H 8.659 8.659 8.299 0.360 RESID 83 (L): N 121.487 121.487 120.131 1.356 RESID 83 (L): HA 3.820 3.820 4.223 -0.403 RESID 83 (L): C 178.163 178.163 178.667 -0.504 RESID 83 (L): CA 58.155 58.155 57.330 0.825 RESID 83 (L): CB 41.634 41.634 41.870 -0.236 RESID 83 (L): H 8.658 8.658 7.460 1.198 RESID 84 (L): N 118.904 118.904 117.993 0.911 RESID 84 (L): HA 3.786 3.786 4.174 -0.388 RESID 84 (L): C 178.064 178.064 178.396 -0.332 RESID 84 (L): CA 58.663 58.663 57.209 1.454 RESID 84 (L): CB 42.205 42.205 40.720 1.485 RESID 84 (L): H 8.803 8.803 8.626 0.177 RESID 85 (S): N 114.347 114.347 112.294 2.053 RESID 85 (S): HA 4.211 4.211 4.550 -0.339 RESID 85 (S): C 174.633 174.633 175.373 -0.740 RESID 85 (S): CA 62.957 62.957 59.901 3.057 RESID 85 (S): CB 62.947 62.947 64.410 -1.464 RESID 85 (S): H 7.879 7.879 7.855 0.024 RESID 86 (A): N 124.206 124.206 126.263 -2.057 RESID 86 (A): HA 3.770 3.770 4.238 -0.468 RESID 86 (A): C 178.538 178.538 179.105 -0.567 RESID 86 (A): CA 55.366 55.366 54.992 0.374 RESID 86 (A): CB 17.344 17.344 18.965 -1.621 RESID 86 (A): H 8.199 8.199 7.572 0.627 RESID 87 (L): N 116.463 116.463 115.866 0.597 RESID 87 (L): HA 3.821 3.821 4.198 -0.377 RESID 87 (L): C 178.709 178.709 178.301 0.408 RESID 87 (L): CA 58.354 58.354 57.820 0.534 RESID 87 (L): CB 42.594 42.594 40.550 2.044 RESID 87 (L): H 8.140 8.140 7.750 0.390 RESID 88 (V): N 118.854 118.854 119.333 -0.479 RESID 88 (V): HA 3.403 3.403 3.804 -0.401 RESID 88 (V): C 177.766 177.766 177.375 0.391 RESID 88 (V): CA 66.665 66.665 65.617 1.048 RESID 88 (V): CB 31.447 31.447 31.344 0.103 RESID 88 (V): H 8.716 8.716 7.730 0.986 RESID 89 (H): N 121.227 121.227 119.881 1.346 RESID 89 (H): HA 4.039 4.039 4.354 -0.315 RESID 89 (H): C 178.880 178.880 177.966 0.914 RESID 89 (H): CA 61.322 61.322 59.908 1.414 RESID 89 (H): CB 31.748 31.748 30.142 1.606 RESID 89 (H): H 8.664 8.664 7.617 1.047 RESID 90 (V): N 118.094 118.094 117.804 0.290 RESID 90 (V): HA 3.567 3.567 3.913 -0.346 RESID 90 (V): C 177.733 177.733 177.690 0.043 RESID 90 (V): CA 66.830 66.830 65.522 1.308 RESID 90 (V): CB 31.600 31.600 31.712 -0.112 RESID 90 (V): H 7.994 7.994 7.732 0.262 RESID 91 (L): N 119.672 119.672 120.938 -1.266 RESID 91 (L): HA 3.832 3.832 4.130 -0.298 RESID 91 (L): C 178.869 178.869 178.590 0.279 RESID 91 (L): CA 57.758 57.758 57.167 0.591 RESID 91 (L): CB 41.939 41.939 40.282 1.657 RESID 91 (L): H 8.393 8.393 7.768 0.625 RESID 92 (S): N 113.554 113.554 114.170 -0.616 RESID 92 (S): HA 4.297 4.297 4.255 0.042 RESID 92 (S): C 174.500 174.500 175.468 -0.968 RESID 92 (S): CA 61.410 61.410 60.769 0.641 RESID 92 (S): CB 63.254 63.254 63.016 0.238 RESID 92 (S): H 7.900 7.900 7.750 0.150 RESID 93 (S): N 115.055 115.055 114.010 1.045 RESID 93 (S): HA 4.704 4.704 4.561 0.143 RESID 93 (S): C 173.044 173.044 173.937 -0.893 RESID 93 (S): CA 57.967 57.967 58.521 -0.554 RESID 93 (S): CB 64.574 64.574 64.523 0.051 RESID 93 (S): H 7.420 7.420 7.440 -0.020 RESID 94 (A): N 124.504 124.504 123.976 0.528 RESID 94 (A): HA 4.629 4.629 4.351 0.278 RESID 94 (A): C 176.199 176.199 177.696 -1.497 RESID 94 (A): CA 51.469 51.469 53.072 -1.603 RESID 94 (A): CB 21.620 21.620 19.108 2.512 RESID 94 (A): H 7.476 7.476 7.077 0.399 RESID 95 (S): N 115.739 115.739 113.102 2.637 RESID 95 (S): HA 4.758 4.758 4.072 0.686 RESID 95 (S): C 174.136 174.136 174.088 0.048 RESID 95 (S): CA 57.343 57.343 58.639 -1.296 RESID 95 (S): CB 63.303 63.303 61.194 2.109 RESID 95 (S): H 8.483 8.483 7.803 0.680 RESID 96 (I): N 128.288 128.288 121.848 6.440 RESID 96 (I): HA 3.993 3.993 4.055 -0.062 RESID 96 (I): C 175.868 175.868 177.092 -1.224 RESID 96 (I): CA 61.362 61.362 62.094 -0.732 RESID 96 (I): CB 38.613 38.613 38.905 -0.292 RESID 96 (I): H 8.869 8.869 8.237 0.632 RESID 97 (G): N 115.495 115.495 115.973 -0.478 RESID 97 (G): C 173.022 173.022 173.592 -0.570 RESID 97 (G): CA 44.870 44.870 45.015 -0.145 RESID 97 (G): H 8.272 8.272 8.603 -0.331 RESID 98 (N): N 120.819 120.819 120.062 0.757 RESID 98 (N): HA 4.648 4.648 4.909 -0.261 RESID 98 (N): C 174.809 174.809 174.385 0.424 RESID 98 (N): CA 53.426 53.426 52.664 0.762 RESID 98 (N): CB 38.665 38.665 40.133 -1.468 RESID 98 (N): H 8.420 8.420 8.293 0.127 RESID 99 (V): N 122.960 122.960 123.626 -0.666 RESID 99 (V): HA 4.174 4.174 4.254 -0.080 RESID 99 (V): C 174.500 174.500 176.124 -1.624 RESID 99 (V): CA 61.368 61.368 61.389 -0.021 RESID 99 (V): CB 33.406 33.406 33.034 0.372 RESID 99 (V): H 8.292 8.292 8.373 -0.081 RESID 100 (S): N 120.723 120.723 119.453 1.270 RESID 100 (S): HA 4.756 4.756 4.677 0.079 RESID 100 (S): C 174.235 174.235 175.174 -0.939 RESID 100 (S): CA 56.687 56.687 57.815 -1.128 RESID 100 (S): CB 64.904 64.904 64.281 0.623 RESID 100 (S): H 8.644 8.644 8.516 0.128 RESID 101 (S): N 117.236 117.236 120.641 -3.405 RESID 101 (S): HA 4.130 4.130 4.607 -0.477 RESID 101 (S): CA 59.000 59.000 58.282 0.718 RESID 101 (S): CB 63.104 63.104 62.383 0.721 RESID 102 (V): N 124.874 124.874 123.230 1.644 RESID 102 (V): HA 3.821 3.821 4.163 -0.342 RESID 102 (V): C 177.545 177.545 175.457 2.088 RESID 102 (V): CA 64.582 64.582 62.428 2.154 RESID 102 (V): CB 31.480 31.480 33.343 -1.863 RESID 102 (V): H 8.090 8.090 7.847 0.243 RESID 103 (G): N 114.589 114.589 113.860 0.729 RESID 103 (G): C 176.387 176.387 175.048 1.339 RESID 103 (G): CA 45.686 45.686 45.210 0.476 RESID 103 (G): H 9.051 9.051 8.360 0.691 RESID 104 (V): N 121.976 121.976 121.419 0.557 RESID 104 (V): HA 3.348 3.348 3.679 -0.331 RESID 104 (V): C 176.045 176.045 177.460 -1.415 RESID 104 (V): CA 65.889 65.889 64.102 1.787 RESID 104 (V): CB 31.265 31.265 31.810 -0.545 RESID 104 (V): H 7.753 7.753 8.009 -0.256 RESID 105 (D): N 117.868 117.868 118.936 -1.068 RESID 105 (D): HA 4.151 4.151 4.239 -0.088 RESID 105 (D): C 178.406 178.406 178.359 0.047 RESID 105 (D): CA 56.710 56.710 58.080 -1.370 RESID 105 (D): CB 38.652 38.652 40.764 -2.112 RESID 105 (D): H 8.719 8.719 8.704 0.015 RESID 106 (S): N 117.500 117.500 113.133 4.367 RESID 106 (S): HA 4.306 4.306 4.287 0.019 RESID 106 (S): C 176.784 176.784 176.417 0.367 RESID 106 (S): CA 61.523 61.523 61.073 0.450 RESID 106 (S): CB 62.480 62.480 63.055 -0.575 RESID 106 (S): H 7.685 7.685 7.766 -0.081 RESID 107 (T): N 121.741 121.741 119.276 2.465 RESID 107 (T): HA 4.373 4.373 4.080 0.293 RESID 107 (T): C 176.227 176.227 176.292 -0.065 RESID 107 (T): CA 66.648 66.648 66.477 0.171 RESID 107 (T): CB 66.884 66.884 68.749 -1.865 RESID 107 (T): H 8.024 8.024 7.309 0.715 RESID 108 (L): N 122.175 122.175 121.210 0.965 RESID 108 (L): HA 3.916 3.916 3.895 0.021 RESID 108 (L): C 178.560 178.560 178.539 0.021 RESID 108 (L): CA 59.169 59.169 58.036 1.133 RESID 108 (L): CB 41.029 41.029 41.390 -0.361 RESID 108 (L): H 8.475 8.475 8.481 -0.006 RESID 109 (N): N 116.499 116.499 117.205 -0.706 RESID 109 (N): HA 4.486 4.486 4.681 -0.195 RESID 109 (N): C 177.181 177.181 177.406 -0.225 RESID 109 (N): CA 56.499 56.499 55.699 0.800 RESID 109 (N): CB 38.985 38.985 38.768 0.217 RESID 109 (N): H 7.567 7.567 7.703 -0.136 RESID 110 (V): N 121.382 121.382 120.360 1.022 RESID 110 (V): HA 3.877 3.877 3.789 0.088 RESID 110 (V): C 180.116 180.116 177.570 2.546 RESID 110 (V): CA 66.236 66.236 66.216 0.020 RESID 110 (V): CB 31.560 31.560 31.724 -0.164 RESID 110 (V): H 7.978 7.978 7.590 0.388 RESID 111 (V): N 123.748 123.748 119.739 4.009 RESID 111 (V): HA 3.358 3.358 3.818 -0.460 RESID 111 (V): C 177.424 177.424 178.364 -0.940 RESID 111 (V): CA 68.182 68.182 65.210 2.973 RESID 111 (V): CB 31.106 31.106 31.304 -0.198 RESID 111 (V): H 8.228 8.228 7.332 0.896 RESID 112 (Q): N 120.331 120.331 119.032 1.299 RESID 112 (Q): HA 3.598 3.598 3.925 -0.327 RESID 112 (Q): C 178.329 178.329 177.859 0.470 RESID 112 (Q): CA 60.309 60.309 59.335 0.974 RESID 112 (Q): CB 30.141 30.141 28.214 1.927 RESID 112 (Q): H 8.719 8.719 7.809 0.910 RESID 113 (D): N 117.931 117.931 117.966 -0.035 RESID 113 (D): HA 4.350 4.350 4.397 -0.047 RESID 113 (D): C 178.406 178.406 177.051 1.355 RESID 113 (D): CA 57.029 57.029 57.269 -0.240 RESID 113 (D): CB 41.294 41.294 40.840 0.453 RESID 113 (D): H 8.410 8.410 7.853 0.557 RESID 114 (S): N 113.798 113.798 113.449 0.349 RESID 114 (S): HA 4.310 4.310 4.337 -0.027 RESID 114 (S): C 175.416 175.416 175.706 -0.290 RESID 114 (S): CA 61.981 61.981 60.210 1.771 RESID 114 (S): CB 63.618 63.618 63.377 0.242 RESID 114 (S): H 7.973 7.973 7.411 0.562 RESID 115 (V): N 115.306 115.306 120.980 -5.674 RESID 115 (V): HA 4.207 4.207 4.423 -0.216 RESID 115 (V): C 177.325 177.325 177.262 0.063 RESID 115 (V): CA 63.264 63.264 62.309 0.955 RESID 115 (V): CB 32.367 32.367 32.814 -0.447 RESID 115 (V): H 8.090 8.090 7.671 0.419 RESID 116 (G): N 107.952 107.952 109.445 -1.493 RESID 116 (G): C 175.129 175.129 174.824 0.305 RESID 116 (G): CA 47.830 47.830 47.657 0.173 RESID 116 (G): H 7.991 7.991 8.095 -0.104 RESID 117 (Q): N 116.191 116.191 117.658 -1.467 RESID 117 (Q): HA 4.053 4.053 4.012 0.041 RESID 117 (Q): C 176.056 176.056 176.020 0.036 RESID 117 (Q): CA 57.056 57.056 57.124 -0.069 RESID 117 (Q): CB 28.492 28.492 27.612 0.880 RESID 117 (Q): H 7.721 7.721 8.022 -0.301 RESID 118 (Y): N 116.504 116.504 118.882 -2.378 RESID 118 (Y): HA 4.226 4.226 4.404 -0.178 RESID 118 (Y): C 174.919 174.919 177.527 -2.608 RESID 118 (Y): CA 58.651 58.651 59.688 -1.038 RESID 118 (Y): CB 38.991 38.991 39.581 -0.591 RESID 118 (Y): H 7.685 7.685 7.805 -0.120 RESID 119 (V): N 115.145 115.145 118.724 -3.579 RESID 119 (V): HA 4.194 4.194 3.955 0.239 RESID 119 (V): C 174.666 174.666 177.274 -2.608 RESID 119 (V): CA 61.962 61.962 64.056 -2.095 RESID 119 (V): CB 32.617 32.617 31.674 0.944 RESID 119 (V): H 7.132 7.132 7.793 -0.661 N HA C CA CB H RESID -2 (N): 1.926 ----- 0.122 -1.295 ----- -0.434 RESID 2 (T): -0.049 -0.114 -0.105 -0.323 1.490 -0.148 RESID 3 (S): -2.887 ----- 0.071 0.420 ----- 0.099 RESID 5 (G): -0.630 ----- 0.584 0.087 ----- 0.319 RESID 6 (Y): -1.272 -0.531 0.011 0.239 -0.623 -0.414 RESID 7 (G): -0.705 ----- 1.348 0.584 ----- -0.024 RESID 8 (Y): 1.920 -0.395 0.542 2.047 -0.212 -0.186 RESID 9 (G): -5.302 ----- 0.736 1.124 ----- -0.369 RESID 10 (T): -3.192 0.142 -0.409 -0.760 1.054 -0.208 RESID 11 (S): -5.799 -0.243 0.260 0.994 1.149 -0.153 RESID 12 (A): -1.368 -0.111 0.903 0.512 -0.170 -0.462 RESID 13 (A): 0.846 -0.334 2.085 -0.110 -0.653 0.516 RESID 14 (A): -0.934 -0.128 1.930 0.078 -0.600 0.186 RESID 15 (G): -2.399 ----- 0.414 0.024 ----- -0.119 RESID 16 (A): -2.930 -0.365 2.170 0.369 -2.016 0.324 RESID 17 (G): -1.422 ----- 0.533 -0.370 ----- -0.321 RESID 18 (V): -1.669 -0.203 -0.216 1.313 0.014 -0.100 RESID 19 (A): 7.129 1.244 1.908 -0.603 1.910 0.227 RESID 20 (A): 3.041 -0.245 0.384 1.894 -1.648 0.713 RESID 21 (G): -5.287 ----- -0.934 -1.240 ----- -0.594 RESID 22 (S): -4.022 -0.282 2.228 0.589 -0.065 -0.181 RESID 23 (Y): 0.273 -0.004 0.960 0.835 -0.691 1.101 RESID 24 (A): -4.771 -0.762 1.812 3.242 -2.405 -1.135 RESID 25 (G): -1.959 ----- -0.091 -0.068 ----- 0.099 RESID 26 (A): -1.063 -0.126 -1.435 -0.056 0.495 -0.342 RESID 27 (V): -0.400 -0.442 1.266 0.476 0.271 0.128 RESID 28 (N): -0.624 -0.057 0.447 -0.310 0.572 0.159 RESID 29 (R): -3.978 -0.071 -1.295 0.663 0.437 0.132 RESID 30 (L): 2.030 -0.238 -2.406 0.680 -1.077 -0.244 RESID 31 (S): -5.887 0.104 -0.259 -1.097 0.013 -0.719 RESID 32 (S): -1.387 -0.243 -0.283 0.218 1.124 0.342 RESID 33 (A): -0.833 0.089 1.178 -0.213 -0.384 0.041 RESID 34 (E): -1.365 -0.011 -0.240 0.757 -0.272 0.427 RESID 35 (A): 1.963 -0.190 -0.464 0.508 0.977 -0.806 RESID 36 (A): -1.586 -0.199 0.871 0.629 -0.926 -0.389 RESID 37 (S): 0.526 -0.079 0.373 0.783 -0.410 0.049 RESID 38 (R): 2.310 -0.065 0.709 1.513 1.402 0.376 RESID 39 (V): 0.720 -0.307 0.677 1.374 -0.071 0.331 RESID 40 (S): -0.741 0.101 -0.161 0.774 0.332 0.187 RESID 41 (S): -0.779 -0.105 -0.894 1.478 0.360 0.249 RESID 42 (N): -1.614 0.217 -2.254 0.826 1.876 -0.219 RESID 43 (I): -0.995 -0.100 -0.099 -0.100 0.173 -1.189 RESID 44 (A): 0.500 0.112 1.612 0.535 -0.610 0.303 RESID 45 (A): -0.574 -0.120 0.379 0.162 0.042 0.210 RESID 46 (I): -2.153 -0.142 -0.779 -1.342 -0.103 -0.304 RESID 47 (A): -1.076 -0.244 0.234 0.669 0.622 -0.200 RESID 48 (S): -3.430 -0.240 1.450 0.984 -0.146 0.311 RESID 49 (G): -0.152 ----- 0.534 -0.283 ----- 0.205 RESID 50 (G): 3.446 ----- 1.068 0.402 ----- -0.195 RESID 51 (A): 3.392 -0.811 0.684 2.787 -0.997 1.058 RESID 52 (S): -4.292 -0.098 -0.106 -0.072 0.013 -0.312 RESID 53 (A): 0.484 -0.057 -0.768 -0.380 1.153 -0.347 RESID 54 (L): -2.881 -0.195 -1.953 0.506 -0.043 -0.032 RESID 55 (P): ----- -0.172 ----- 1.776 -0.028 ----- RESID 56 (S): 2.113 -0.314 1.913 2.350 -0.213 0.379 RESID 57 (V): 4.999 -0.533 1.798 3.671 -1.999 0.668 RESID 58 (I): -2.617 -0.031 -1.726 -1.348 -0.496 0.173 RESID 59 (S): 0.429 -0.267 1.507 1.141 -0.101 -1.070 RESID 60 (N): 0.052 -0.283 0.726 0.797 0.596 0.349 RESID 61 (I): 0.118 -0.182 -0.600 1.389 1.166 0.948 RESID 62 (Y): -1.472 -0.394 -0.569 0.609 0.855 1.141 RESID 63 (S): -3.485 -0.041 0.366 -0.681 0.010 0.461 RESID 64 (G): 0.687 ----- 0.451 0.444 ----- 0.005 RESID 65 (V): 4.236 -0.519 2.660 1.278 -0.135 1.123 RESID 66 (V): 1.367 0.239 1.549 0.019 0.435 0.338 RESID 67 (A): 2.252 -0.033 0.226 0.407 -0.111 -0.048 RESID 68 (S): -2.133 0.069 -0.912 0.698 0.060 0.235 RESID 69 (G): 0.841 ----- 0.207 0.379 ----- 0.393 RESID 70 (V): 0.951 -0.379 -0.683 1.694 -2.111 -0.700 RESID 71 (S): 0.228 -0.081 0.106 -0.235 0.791 0.057 RESID 72 (S): -1.101 -0.007 -0.420 -0.928 -0.274 0.216 RESID 73 (N): 0.028 0.131 -0.969 0.495 -0.398 0.049 RESID 74 (E): 0.076 -0.013 -1.038 -0.588 2.063 -0.603 RESID 75 (A): -2.639 -0.278 -0.846 -0.085 0.306 -0.293 RESID 76 (L): -2.142 -0.033 -0.990 0.175 -1.242 0.547 RESID 77 (I): -2.313 -0.191 -1.180 -0.608 -0.246 0.082 RESID 78 (Q): -0.627 -0.251 -0.804 0.921 -0.458 -0.520 RESID 79 (A): -2.871 -0.164 -0.580 -0.296 -0.627 0.692 RESID 80 (L): -2.128 -0.094 -0.181 0.649 -0.158 0.805 RESID 81 (L): -1.153 0.066 0.589 -0.312 1.394 -0.384 RESID 82 (E): 5.951 -0.524 -0.147 2.501 0.270 0.360 RESID 83 (L): 1.356 -0.403 -0.504 0.825 -0.236 1.198 RESID 84 (L): 0.911 -0.388 -0.332 1.454 1.485 0.177 RESID 85 (S): 2.053 -0.339 -0.740 3.057 -1.464 0.024 RESID 86 (A): -2.057 -0.468 -0.567 0.374 -1.621 0.627 RESID 87 (L): 0.597 -0.377 0.408 0.534 2.044 0.390 RESID 88 (V): -0.479 -0.401 0.391 1.048 0.103 0.986 RESID 89 (H): 1.346 -0.315 0.914 1.414 1.606 1.047 RESID 90 (V): 0.290 -0.346 0.043 1.308 -0.112 0.262 RESID 91 (L): -1.266 -0.298 0.279 0.591 1.657 0.625 RESID 92 (S): -0.616 0.042 -0.968 0.641 0.238 0.150 RESID 93 (S): 1.045 0.143 -0.893 -0.554 0.051 -0.020 RESID 94 (A): 0.528 0.278 -1.497 -1.603 2.512 0.399 RESID 95 (S): 2.637 0.686 0.048 -1.296 2.109 0.680 RESID 96 (I): 6.440 -0.062 -1.224 -0.732 -0.292 0.632 RESID 97 (G): -0.478 ----- -0.570 -0.145 ----- -0.331 RESID 98 (N): 0.757 -0.261 0.424 0.762 -1.468 0.127 RESID 99 (V): -0.666 -0.080 -1.624 -0.021 0.372 -0.081 RESID 100 (S): 1.270 0.079 -0.939 -1.128 0.623 0.128 RESID 101 (S): -3.405 -0.477 ----- 0.718 0.721 ----- RESID 102 (V): 1.644 -0.342 2.088 2.154 -1.863 0.243 RESID 103 (G): 0.729 ----- 1.339 0.476 ----- 0.691 RESID 104 (V): 0.557 -0.331 -1.415 1.787 -0.545 -0.256 RESID 105 (D): -1.068 -0.088 0.047 -1.370 -2.112 0.015 RESID 106 (S): 4.367 0.019 0.367 0.450 -0.575 -0.081 RESID 107 (T): 2.465 0.293 -0.065 0.171 -1.865 0.715 RESID 108 (L): 0.965 0.021 0.021 1.133 -0.361 -0.006 RESID 109 (N): -0.706 -0.195 -0.225 0.800 0.217 -0.136 RESID 110 (V): 1.022 0.088 2.546 0.020 -0.164 0.388 RESID 111 (V): 4.009 -0.460 -0.940 2.973 -0.198 0.896 RESID 112 (Q): 1.299 -0.327 0.470 0.974 1.927 0.910 RESID 113 (D): -0.035 -0.047 1.355 -0.240 0.453 0.557 RESID 114 (S): 0.349 -0.027 -0.290 1.771 0.242 0.562 RESID 115 (V): -5.674 -0.216 0.063 0.955 -0.447 0.419 RESID 116 (G): -1.493 ----- 0.305 0.173 ----- -0.104 RESID 117 (Q): -1.467 0.041 0.036 -0.069 0.880 -0.301 RESID 118 (Y): -2.378 -0.178 -2.608 -1.038 -0.591 -0.120 RESID 119 (V): -3.579 0.239 -2.608 -2.095 0.944 -0.661 DATA CS_STAT_INFO N RMS: 2.490 ppm Count: 117 Average Difference: 0.350 +/- 2.476 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 130 Average Difference: 0.111 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 1.093 ppm Count: 116 Average Difference: -0.077 +/- 1.095 ppm DATA CS_STAT_INFO CA RMS: 1.141 ppm Count: 118 Average Difference: -0.466 +/- 1.046 ppm DATA CS_STAT_INFO CB RMS: 1.020 ppm Count: 103 Average Difference: -0.053 +/- 1.024 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 116 Average Difference: -0.122 +/- 0.489 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID -4 (S): CB 63.876 63.876 64.083 -0.207 RESID -2 (N): N 118.808 118.808 118.982 -0.174 RESID -2 (N): C 175.184 175.184 174.045 1.139 RESID -2 (N): CA 53.399 53.399 52.337 1.062 RESID -2 (N): H 8.307 8.307 8.205 0.102 RESID 2 (T): N 116.876 116.876 123.117 -6.241 RESID 2 (T): HA 4.348 4.348 4.598 -0.250 RESID 2 (T): C 174.600 174.600 174.503 0.097 RESID 2 (T): CA 61.785 61.785 62.247 -0.462 RESID 2 (T): CB 69.800 69.800 69.547 0.253 RESID 2 (T): H 8.176 8.176 8.466 -0.290 RESID 3 (S): N 117.968 117.968 123.431 -5.463 RESID 3 (S): C 174.732 174.732 174.328 0.404 RESID 3 (S): CA 58.585 58.585 57.986 0.599 RESID 3 (S): H 8.248 8.248 8.592 -0.344 RESID 5 (G): N 108.381 108.381 108.754 -0.373 RESID 5 (G): C 173.728 173.728 173.520 0.208 RESID 5 (G): CA 45.215 45.215 45.196 0.019 RESID 5 (G): H 8.134 8.134 8.545 -0.411 RESID 6 (Y): N 120.011 120.011 117.522 2.489 RESID 6 (Y): HA 4.464 4.464 5.159 -0.695 RESID 6 (Y): C 176.232 176.232 174.921 1.311 RESID 6 (Y): CA 58.175 58.175 56.561 1.614 RESID 6 (Y): CB 38.764 38.764 39.535 -0.771 RESID 6 (Y): H 8.096 8.096 7.533 0.563 RESID 7 (G): N 110.530 110.530 110.359 0.171 RESID 7 (G): C 173.772 173.772 172.379 1.393 RESID 7 (G): CA 45.222 45.222 44.906 0.316 RESID 7 (G): H 8.283 8.283 8.493 -0.210 RESID 8 (Y): N 120.132 120.132 119.101 1.031 RESID 8 (Y): HA 4.483 4.483 5.410 -0.927 RESID 8 (Y): C 176.420 176.420 175.595 0.825 RESID 8 (Y): CA 58.334 58.334 56.519 1.815 RESID 8 (Y): CB 38.745 38.745 40.957 -2.212 RESID 8 (Y): H 7.987 7.987 8.911 -0.924 RESID 9 (G): N 110.831 110.831 111.276 -0.445 RESID 9 (G): C 174.335 174.335 173.108 1.227 RESID 9 (G): CA 45.449 45.449 45.337 0.112 RESID 9 (G): H 8.400 8.400 8.559 -0.159 RESID 10 (T): N 113.216 113.216 116.542 -3.326 RESID 10 (T): HA 4.366 4.366 4.655 -0.289 RESID 10 (T): C 174.721 174.721 174.017 0.704 RESID 10 (T): CA 61.829 61.829 61.587 0.242 RESID 10 (T): CB 69.881 69.881 70.160 -0.279 RESID 10 (T): H 8.012 8.012 8.005 0.007 RESID 11 (S): N 117.904 117.904 121.913 -4.009 RESID 11 (S): HA 4.414 4.414 4.668 -0.254 RESID 11 (S): C 174.335 174.335 173.366 0.969 RESID 11 (S): CA 58.363 58.363 58.505 -0.142 RESID 11 (S): CB 63.911 63.911 64.878 -0.967 RESID 11 (S): H 8.342 8.342 8.457 -0.115 RESID 12 (A): N 126.003 126.003 127.246 -1.243 RESID 12 (A): HA 4.238 4.238 4.612 -0.374 RESID 12 (A): C 177.468 177.468 176.716 0.752 RESID 12 (A): CA 52.772 52.772 51.816 0.956 RESID 12 (A): CB 19.088 19.088 19.856 -0.768 RESID 12 (A): H 8.274 8.274 8.171 0.103 RESID 13 (A): N 122.954 122.954 124.289 -1.335 RESID 13 (A): HA 4.225 4.225 4.668 -0.443 RESID 13 (A): C 178.207 178.207 176.374 1.833 RESID 13 (A): CA 52.579 52.579 52.311 0.268 RESID 13 (A): CB 19.291 19.291 19.889 -0.598 RESID 13 (A): H 8.121 8.121 8.512 -0.391 RESID 14 (A): N 123.733 123.733 124.811 -1.078 RESID 14 (A): HA 4.257 4.257 4.755 -0.498 RESID 14 (A): C 178.227 178.227 176.150 2.077 RESID 14 (A): CA 52.749 52.749 51.884 0.865 RESID 14 (A): CB 19.276 19.276 20.265 -0.989 RESID 14 (A): H 8.262 8.262 8.385 -0.123 RESID 15 (G): N 108.014 108.014 108.410 -0.396 RESID 15 (G): C 173.849 173.849 172.945 0.904 RESID 15 (G): CA 45.311 45.311 45.273 0.038 RESID 15 (G): H 8.239 8.239 8.223 0.016 RESID 16 (A): N 123.529 123.529 124.253 -0.724 RESID 16 (A): HA 4.298 4.298 4.835 -0.537 RESID 16 (A): C 178.108 178.108 176.149 1.959 RESID 16 (A): CA 52.711 52.711 51.926 0.785 RESID 16 (A): CB 19.316 19.316 21.601 -2.285 RESID 16 (A): H 8.102 8.102 8.050 0.052 RESID 17 (G): N 108.099 108.099 109.725 -1.626 RESID 17 (G): C 174.081 174.081 173.752 0.329 RESID 17 (G): CA 45.235 45.235 45.109 0.126 RESID 17 (G): H 8.356 8.356 8.622 -0.266 RESID 18 (V): N 119.220 119.220 121.701 -2.481 RESID 18 (V): HA 4.067 4.067 4.313 -0.246 RESID 18 (V): C 175.946 175.946 174.838 1.108 RESID 18 (V): CA 62.283 62.283 60.999 1.284 RESID 18 (V): CB 32.764 32.764 33.510 -0.746 RESID 18 (V): H 7.899 7.899 7.952 -0.053 RESID 19 (A): N 127.804 127.804 131.379 -3.575 RESID 19 (A): HA 4.287 4.287 3.963 0.324 RESID 19 (A): C 177.303 177.303 176.018 1.285 RESID 19 (A): CA 52.460 52.460 53.018 -0.558 RESID 19 (A): CB 19.299 19.299 17.012 2.287 RESID 19 (A): H 8.377 8.377 8.825 -0.448 RESID 20 (A): N 123.602 123.602 124.910 -1.308 RESID 20 (A): HA 4.279 4.279 4.476 -0.197 RESID 20 (A): C 178.086 178.086 177.375 0.711 RESID 20 (A): CA 52.752 52.752 52.597 0.155 RESID 20 (A): CB 19.315 19.315 20.936 -1.621 RESID 20 (A): H 8.261 8.261 8.520 -0.259 RESID 21 (G): N 108.033 108.033 107.192 0.841 RESID 21 (G): C 174.213 174.213 173.899 0.314 RESID 21 (G): CA 45.291 45.291 45.980 -0.689 RESID 21 (G): H 8.323 8.323 7.922 0.401 RESID 22 (S): N 115.596 115.596 114.526 1.070 RESID 22 (S): HA 4.369 4.369 4.459 -0.090 RESID 22 (S): C 175.328 175.328 173.016 2.312 RESID 22 (S): CA 58.686 58.686 57.823 0.863 RESID 22 (S): CB 63.915 63.915 64.545 -0.630 RESID 22 (S): H 8.118 8.118 8.188 -0.070 RESID 23 (Y): N 121.490 121.490 120.029 1.461 RESID 23 (Y): HA 4.769 4.769 4.661 0.108 RESID 23 (Y): C 175.890 175.890 174.897 0.993 RESID 23 (Y): CA 57.724 57.724 56.505 1.219 RESID 23 (Y): CB 37.863 37.863 37.840 0.023 RESID 23 (Y): H 8.620 8.620 7.338 1.282 RESID 24 (A): N 121.940 121.940 127.685 -5.745 RESID 24 (A): HA 3.881 3.881 4.653 -0.772 RESID 24 (A): C 179.366 179.366 177.874 1.492 RESID 24 (A): CA 55.393 55.393 51.804 3.589 RESID 24 (A): CB 18.540 18.540 20.755 -2.215 RESID 24 (A): H 8.127 8.127 8.258 -0.131 RESID 25 (G): N 106.527 106.527 108.430 -1.903 RESID 25 (G): C 175.074 175.074 175.209 -0.135 RESID 25 (G): CA 47.197 47.197 47.297 -0.100 RESID 25 (G): H 8.647 8.647 8.220 0.427 RESID 26 (A): N 122.752 122.752 122.747 0.005 RESID 26 (A): HA 4.027 4.027 4.128 -0.101 RESID 26 (A): C 177.490 177.490 178.742 -1.252 RESID 26 (A): CA 54.536 54.536 54.840 -0.304 RESID 26 (A): CB 18.976 18.976 18.387 0.589 RESID 26 (A): H 7.552 7.552 8.328 -0.776 RESID 27 (V): N 113.110 113.110 114.571 -1.461 RESID 27 (V): HA 3.461 3.461 3.900 -0.439 RESID 27 (V): C 179.366 179.366 178.081 1.285 RESID 27 (V): CA 65.563 65.563 65.096 0.467 RESID 27 (V): CB 32.095 32.095 31.086 1.009 RESID 27 (V): H 7.283 7.283 7.376 -0.093 RESID 28 (N): N 119.671 119.671 120.022 -0.351 RESID 28 (N): HA 4.355 4.355 4.495 -0.140 RESID 28 (N): C 177.667 177.667 177.596 0.071 RESID 28 (N): CA 56.091 56.091 56.112 -0.021 RESID 28 (N): CB 38.320 38.320 37.910 0.410 RESID 28 (N): H 8.374 8.374 8.291 0.083 RESID 29 (R): N 116.957 116.957 119.712 -2.755 RESID 29 (R): HA 4.118 4.118 4.179 -0.061 RESID 29 (R): C 177.457 177.457 177.847 -0.390 RESID 29 (R): CA 58.695 58.695 57.973 0.722 RESID 29 (R): CB 30.137 30.137 29.859 0.278 RESID 29 (R): H 7.860 7.860 7.639 0.221 RESID 30 (L): N 121.060 121.060 119.253 1.807 RESID 30 (L): HA 3.954 3.954 4.179 -0.225 RESID 30 (L): C 174.975 174.975 178.302 -3.327 RESID 30 (L): CA 57.222 57.222 57.401 -0.180 RESID 30 (L): CB 40.958 40.958 41.719 -0.762 RESID 30 (L): H 7.524 7.524 7.862 -0.338 RESID 31 (S): N 106.764 106.764 112.927 -6.163 RESID 31 (S): HA 4.523 4.523 4.465 0.058 RESID 31 (S): C 174.666 174.666 173.736 0.930 RESID 31 (S): CA 57.680 57.680 58.379 -0.699 RESID 31 (S): CB 63.290 63.290 61.317 1.973 RESID 31 (S): H 7.046 7.046 8.077 -1.031 RESID 32 (S): N 117.235 117.235 115.549 1.686 RESID 32 (S): HA 4.383 4.383 4.708 -0.325 RESID 32 (S): C 174.677 174.677 174.223 0.454 RESID 32 (S): CA 58.027 58.027 56.633 1.393 RESID 32 (S): CB 66.069 66.069 64.034 2.035 RESID 32 (S): H 7.721 7.721 7.832 -0.111 RESID 33 (A): N 126.048 126.048 123.289 2.759 RESID 33 (A): HA 4.098 4.098 4.229 -0.131 RESID 33 (A): C 180.822 180.822 179.172 1.650 RESID 33 (A): CA 54.741 54.741 53.920 0.821 RESID 33 (A): CB 18.029 18.029 18.913 -0.884 RESID 33 (A): H 8.980 8.980 8.741 0.239 RESID 34 (E): N 117.978 117.978 120.111 -2.133 RESID 34 (E): HA 3.935 3.935 3.950 -0.015 RESID 34 (E): C 178.560 178.560 178.800 -0.240 RESID 34 (E): CA 60.374 60.374 59.209 1.165 RESID 34 (E): CB 28.813 28.813 29.411 -0.598 RESID 34 (E): H 8.993 8.993 8.228 0.765 RESID 35 (A): N 123.748 123.748 121.944 1.804 RESID 35 (A): HA 4.051 4.051 4.314 -0.263 RESID 35 (A): C 179.101 179.101 179.542 -0.441 RESID 35 (A): CA 55.419 55.419 54.927 0.492 RESID 35 (A): CB 19.284 19.284 18.427 0.857 RESID 35 (A): H 7.443 7.443 7.924 -0.481 RESID 36 (A): N 118.503 118.503 118.370 0.133 RESID 36 (A): HA 3.755 3.755 4.072 -0.318 RESID 36 (A): C 180.745 180.745 179.471 1.274 RESID 36 (A): CA 55.541 55.541 54.714 0.827 RESID 36 (A): CB 17.026 17.026 18.166 -1.140 RESID 36 (A): H 7.484 7.484 7.984 -0.500 RESID 37 (S): N 114.688 114.688 113.896 0.792 RESID 37 (S): HA 4.170 4.170 4.652 -0.482 RESID 37 (S): C 177.214 177.214 175.906 1.308 RESID 37 (S): CA 61.628 61.628 61.076 0.552 RESID 37 (S): CB 62.653 62.653 64.218 -1.565 RESID 37 (S): H 8.178 8.178 8.006 0.172 RESID 38 (R): N 123.817 123.817 122.522 1.295 RESID 38 (R): HA 4.004 4.004 4.251 -0.247 RESID 38 (R): C 179.564 179.564 177.848 1.716 RESID 38 (R): CA 60.657 60.657 59.167 1.490 RESID 38 (R): CB 31.813 31.813 30.684 1.129 RESID 38 (R): H 7.882 7.882 7.919 -0.037 RESID 39 (V): N 120.446 120.446 118.261 2.185 RESID 39 (V): HA 3.329 3.329 3.695 -0.366 RESID 39 (V): C 178.505 178.505 177.658 0.847 RESID 39 (V): CA 68.194 68.194 65.910 2.284 RESID 39 (V): CB 31.570 31.570 32.183 -0.613 RESID 39 (V): H 8.543 8.543 8.277 0.266 RESID 40 (S): N 114.009 114.009 114.257 -0.248 RESID 40 (S): HA 4.080 4.080 4.003 0.077 RESID 40 (S): C 176.340 176.340 176.087 0.253 RESID 40 (S): CA 62.940 62.940 61.492 1.448 RESID 40 (S): CB 62.953 62.953 62.615 0.338 RESID 40 (S): H 8.602 8.602 8.358 0.244 RESID 41 (S): N 114.648 114.648 115.419 -0.771 RESID 41 (S): HA 4.333 4.333 4.508 -0.175 RESID 41 (S): C 174.390 174.390 174.833 -0.443 RESID 41 (S): CA 60.828 60.828 59.674 1.154 RESID 41 (S): CB 63.563 63.563 63.180 0.383 RESID 41 (S): H 8.003 8.003 7.825 0.178 RESID 42 (N): N 117.849 117.849 119.285 -1.436 RESID 42 (N): HA 4.964 4.964 4.851 0.113 RESID 42 (N): C 174.677 174.677 176.470 -1.793 RESID 42 (N): CA 55.363 55.363 54.403 0.960 RESID 42 (N): CB 42.266 42.266 40.556 1.710 RESID 42 (N): H 7.600 7.600 7.953 -0.353 RESID 43 (I): N 116.952 116.952 118.460 -1.508 RESID 43 (I): HA 3.671 3.671 3.799 -0.128 RESID 43 (I): C 176.773 176.773 176.831 -0.058 RESID 43 (I): CA 65.227 65.227 65.497 -0.270 RESID 43 (I): CB 37.410 37.410 37.324 0.086 RESID 43 (I): H 7.336 7.336 8.568 -1.232 RESID 44 (A): N 122.396 122.396 121.709 0.687 RESID 44 (A): HA 4.036 4.036 3.947 0.089 RESID 44 (A): C 180.304 180.304 178.634 1.670 RESID 44 (A): CA 55.388 55.388 54.747 0.641 RESID 44 (A): CB 17.488 17.488 18.108 -0.620 RESID 44 (A): H 8.617 8.617 8.354 0.263 RESID 45 (A): N 120.804 120.804 121.544 -0.740 RESID 45 (A): HA 4.053 4.053 4.182 -0.129 RESID 45 (A): C 180.591 180.591 180.188 0.403 RESID 45 (A): CA 54.752 54.752 54.567 0.185 RESID 45 (A): CB 18.617 18.617 18.594 0.023 RESID 45 (A): H 7.913 7.913 7.629 0.284 RESID 46 (I): N 117.637 117.637 119.712 -2.075 RESID 46 (I): HA 3.628 3.628 3.784 -0.156 RESID 46 (I): C 177.612 177.612 178.414 -0.802 RESID 46 (I): CA 63.279 63.279 64.567 -1.288 RESID 46 (I): CB 37.660 37.660 37.783 -0.123 RESID 46 (I): H 7.313 7.313 7.710 -0.397 RESID 47 (A): N 121.493 121.493 122.604 -1.111 RESID 47 (A): HA 3.944 3.944 4.187 -0.243 RESID 47 (A): C 178.538 178.538 178.298 0.240 RESID 47 (A): CA 55.387 55.387 54.694 0.693 RESID 47 (A): CB 18.979 18.979 18.341 0.638 RESID 47 (A): H 8.413 8.413 8.619 -0.206 RESID 48 (S): N 109.024 109.024 112.349 -3.325 RESID 48 (S): HA 4.352 4.352 4.593 -0.241 RESID 48 (S): C 176.056 176.056 174.666 1.390 RESID 48 (S): CA 59.977 59.977 59.054 0.923 RESID 48 (S): CB 63.838 63.838 64.058 -0.220 RESID 48 (S): H 8.030 8.030 7.729 0.301 RESID 49 (G): N 108.121 108.121 108.398 -0.277 RESID 49 (G): C 174.820 174.820 174.419 0.401 RESID 49 (G): CA 45.193 45.193 45.376 -0.183 RESID 49 (G): H 8.048 8.048 7.781 0.267 RESID 50 (G): N 111.955 111.955 108.712 3.243 RESID 50 (G): C 174.975 174.975 174.228 0.747 RESID 50 (G): CA 46.182 46.182 45.910 0.272 RESID 50 (G): H 8.409 8.409 8.386 0.023 RESID 51 (A): N 126.247 126.247 122.594 3.653 RESID 51 (A): HA 3.819 3.819 4.566 -0.747 RESID 51 (A): C 179.697 179.697 178.821 0.876 RESID 51 (A): CA 55.060 55.060 52.222 2.838 RESID 51 (A): CB 18.279 18.279 19.214 -0.935 RESID 51 (A): H 9.119 9.119 8.063 1.056 RESID 52 (S): N 111.975 111.975 115.781 -3.806 RESID 52 (S): HA 4.222 4.222 4.190 0.032 RESID 52 (S): C 174.983 174.983 175.259 -0.276 RESID 52 (S): CA 60.814 60.814 60.530 0.284 RESID 52 (S): CB 62.977 62.977 63.104 -0.127 RESID 52 (S): H 8.231 8.231 8.571 -0.340 RESID 53 (A): N 122.484 122.484 121.804 0.680 RESID 53 (A): HA 4.402 4.402 4.517 -0.115 RESID 53 (A): C 177.391 177.391 178.247 -0.856 RESID 53 (A): CA 52.127 52.127 52.316 -0.189 RESID 53 (A): CB 19.946 19.946 18.718 1.228 RESID 53 (A): H 7.602 7.602 7.959 -0.357 RESID 54 (L): N 117.414 117.414 120.324 -2.910 RESID 54 (L): HA 3.879 3.879 4.114 -0.235 RESID 54 (L): C 174.434 174.434 176.032 -1.598 RESID 54 (L): CA 60.315 60.315 59.720 0.595 RESID 54 (L): CB 39.620 39.620 39.735 -0.115 RESID 54 (L): H 7.408 7.408 7.505 -0.097 RESID 55 (P): HA 4.191 4.191 4.352 -0.161 RESID 55 (P): CA 66.934 66.934 65.092 1.842 RESID 55 (P): CB 31.050 31.050 31.083 -0.033 RESID 56 (S): N 113.559 113.559 111.313 2.246 RESID 56 (S): HA 4.234 4.234 4.514 -0.280 RESID 56 (S): C 176.552 176.552 174.302 2.250 RESID 56 (S): CA 61.233 61.233 59.327 1.906 RESID 56 (S): CB 62.733 62.733 63.193 -0.460 RESID 56 (S): H 7.834 7.834 7.454 0.380 RESID 57 (V): N 123.292 123.292 118.287 5.005 RESID 57 (V): HA 3.743 3.743 4.461 -0.718 RESID 57 (V): C 178.042 178.042 176.377 1.665 RESID 57 (V): CA 66.460 66.460 62.904 3.555 RESID 57 (V): CB 31.768 31.768 33.919 -2.151 RESID 57 (V): H 8.263 8.263 7.556 0.707 RESID 58 (I): N 118.510 118.510 121.679 -3.169 RESID 58 (I): HA 3.684 3.684 3.678 0.006 RESID 58 (I): C 176.221 176.221 177.883 -1.662 RESID 58 (I): CA 65.082 65.082 66.782 -1.700 RESID 58 (I): CB 37.349 37.349 37.894 -0.545 RESID 58 (I): H 8.873 8.873 8.764 0.109 RESID 59 (S): N 114.238 114.238 113.353 0.885 RESID 59 (S): HA 4.305 4.305 4.541 -0.236 RESID 59 (S): C 177.534 177.534 175.997 1.537 RESID 59 (S): CA 61.586 61.586 60.641 0.945 RESID 59 (S): CB 62.951 62.951 63.013 -0.062 RESID 59 (S): H 7.388 7.388 8.596 -1.208 RESID 60 (N): N 120.810 120.810 120.799 0.011 RESID 60 (N): HA 4.360 4.360 4.589 -0.229 RESID 60 (N): C 178.616 178.616 177.831 0.785 RESID 60 (N): CA 56.715 56.715 56.209 0.506 RESID 60 (N): CB 38.996 38.996 38.277 0.719 RESID 60 (N): H 8.147 8.147 7.605 0.542 RESID 61 (I): N 121.116 121.116 121.274 -0.158 RESID 61 (I): HA 3.521 3.521 3.688 -0.167 RESID 61 (I): C 176.972 176.972 177.678 -0.706 RESID 61 (I): CA 66.562 66.562 65.421 1.141 RESID 61 (I): CB 39.006 39.006 38.086 0.920 RESID 61 (I): H 8.642 8.642 7.994 0.648 RESID 62 (Y): N 119.953 119.953 121.020 -1.067 RESID 62 (Y): HA 3.623 3.623 3.993 -0.370 RESID 62 (Y): C 176.828 176.828 177.376 -0.548 RESID 62 (Y): CA 63.083 63.083 62.251 0.832 RESID 62 (Y): CB 38.975 38.975 38.267 0.708 RESID 62 (Y): H 9.192 9.192 8.306 0.886 RESID 63 (S): N 111.464 111.464 115.237 -3.773 RESID 63 (S): HA 4.035 4.035 4.032 0.003 RESID 63 (S): C 177.325 177.325 177.013 0.312 RESID 63 (S): CA 62.027 62.027 62.739 -0.712 RESID 63 (S): CB 62.565 62.565 62.814 -0.249 RESID 63 (S): H 8.320 8.320 7.911 0.409 RESID 64 (G): N 110.383 110.383 109.671 0.712 RESID 64 (G): C 175.581 175.581 175.597 -0.016 RESID 64 (G): CA 47.314 47.314 46.820 0.494 RESID 64 (G): H 7.724 7.724 7.632 0.092 RESID 65 (V): N 124.665 124.665 122.103 2.562 RESID 65 (V): HA 3.244 3.244 3.731 -0.487 RESID 65 (V): C 180.072 180.072 177.640 2.432 RESID 65 (V): CA 67.004 67.004 65.835 1.169 RESID 65 (V): CB 31.708 31.708 31.880 -0.172 RESID 65 (V): H 8.584 8.584 7.626 0.958 RESID 66 (V): N 120.803 120.803 119.294 1.509 RESID 66 (V): HA 3.723 3.723 3.447 0.276 RESID 66 (V): C 179.829 179.829 178.352 1.477 RESID 66 (V): CA 66.215 66.215 66.303 -0.088 RESID 66 (V): CB 31.755 31.755 31.215 0.540 RESID 66 (V): H 8.305 8.305 7.918 0.387 RESID 67 (A): N 123.266 123.266 121.863 1.403 RESID 67 (A): HA 4.164 4.164 4.114 0.050 RESID 67 (A): C 178.560 178.560 178.701 -0.141 RESID 67 (A): CA 54.424 54.424 54.525 -0.101 RESID 67 (A): CB 18.011 18.011 18.145 -0.134 RESID 67 (A): H 7.979 7.979 7.958 0.021 RESID 68 (S): N 112.669 112.669 113.761 -1.092 RESID 68 (S): HA 4.436 4.436 4.327 0.109 RESID 68 (S): C 174.555 174.555 175.189 -0.634 RESID 68 (S): CA 59.634 59.634 59.131 0.503 RESID 68 (S): CB 63.943 63.943 63.676 0.267 RESID 68 (S): H 7.674 7.674 7.589 0.085 RESID 69 (G): N 109.146 109.146 108.639 0.507 RESID 69 (G): C 173.904 173.904 173.919 -0.015 RESID 69 (G): CA 45.231 45.231 44.653 0.578 RESID 69 (G): H 7.939 7.939 7.656 0.283 RESID 70 (V): N 119.926 119.926 120.050 -0.124 RESID 70 (V): HA 3.910 3.910 4.186 -0.276 RESID 70 (V): C 174.997 174.997 175.808 -0.811 RESID 70 (V): CA 62.284 62.284 61.808 0.476 RESID 70 (V): CB 32.424 32.424 33.103 -0.679 RESID 70 (V): H 6.723 6.723 7.413 -0.690 RESID 71 (S): N 120.581 120.581 119.719 0.862 RESID 71 (S): HA 4.386 4.386 4.475 -0.089 RESID 71 (S): C 175.559 175.559 175.518 0.041 RESID 71 (S): CA 58.441 58.441 58.134 0.307 RESID 71 (S): CB 64.632 64.632 64.087 0.545 RESID 71 (S): H 8.577 8.577 8.290 0.287 RESID 72 (S): N 117.898 117.898 119.781 -1.883 RESID 72 (S): HA 4.083 4.083 4.090 -0.007 RESID 72 (S): C 176.255 176.255 176.371 -0.116 RESID 72 (S): CA 61.586 61.586 62.218 -0.632 RESID 72 (S): CB 62.622 62.622 63.108 -0.486 RESID 72 (S): H 8.889 8.889 8.708 0.181 RESID 73 (N): N 118.976 118.976 118.854 0.122 RESID 73 (N): HA 4.657 4.657 4.488 0.169 RESID 73 (N): C 176.506 176.506 177.110 -0.604 RESID 73 (N): CA 56.061 56.061 55.482 0.579 RESID 73 (N): CB 38.000 38.000 38.380 -0.380 RESID 73 (N): H 8.519 8.519 8.231 0.288 RESID 74 (E): N 118.543 118.543 119.241 -0.698 RESID 74 (E): HA 4.110 4.110 4.084 0.026 RESID 74 (E): C 176.994 176.994 178.221 -1.227 RESID 74 (E): CA 58.026 58.026 59.413 -1.387 RESID 74 (E): CB 31.363 31.363 29.054 2.309 RESID 74 (E): H 7.768 7.768 8.403 -0.635 RESID 75 (A): N 121.901 121.901 124.153 -2.252 RESID 75 (A): HA 3.690 3.690 3.934 -0.244 RESID 75 (A): C 178.318 178.318 179.094 -0.776 RESID 75 (A): CA 55.228 55.228 55.420 -0.192 RESID 75 (A): CB 18.641 18.641 18.361 0.280 RESID 75 (A): H 8.069 8.069 8.423 -0.354 RESID 76 (L): N 117.360 117.360 119.024 -1.664 RESID 76 (L): HA 4.110 4.110 4.187 -0.077 RESID 76 (L): C 177.854 177.854 178.849 -0.995 RESID 76 (L): CA 58.014 58.014 57.666 0.348 RESID 76 (L): CB 40.768 40.768 42.028 -1.260 RESID 76 (L): H 8.121 8.121 7.442 0.679 RESID 77 (I): N 116.714 116.714 119.386 -2.672 RESID 77 (I): HA 3.452 3.452 3.644 -0.192 RESID 77 (I): C 176.883 176.883 178.026 -1.143 RESID 77 (I): CA 64.258 64.258 64.902 -0.644 RESID 77 (I): CB 36.742 36.742 37.042 -0.300 RESID 77 (I): H 7.607 7.607 7.423 0.184 RESID 78 (Q): N 119.338 119.338 119.928 -0.590 RESID 78 (Q): HA 3.632 3.632 3.884 -0.252 RESID 78 (Q): C 177.521 177.521 178.310 -0.789 RESID 78 (Q): CA 60.320 60.320 59.421 0.899 RESID 78 (Q): CB 28.175 28.175 28.646 -0.471 RESID 78 (Q): H 8.119 8.119 8.754 -0.635 RESID 79 (A): N 119.218 119.218 122.077 -2.859 RESID 79 (A): HA 3.872 3.872 4.028 -0.156 RESID 79 (A): C 179.311 179.311 179.882 -0.571 RESID 79 (A): CA 54.825 54.825 55.148 -0.323 RESID 79 (A): CB 17.819 17.819 18.463 -0.644 RESID 79 (A): H 8.639 8.639 7.819 0.820 RESID 80 (L): N 116.262 116.262 118.347 -2.085 RESID 80 (L): HA 3.899 3.899 3.973 -0.074 RESID 80 (L): C 178.914 178.914 179.109 -0.195 RESID 80 (L): CA 58.011 58.011 57.377 0.634 RESID 80 (L): CB 41.615 41.615 41.781 -0.166 RESID 80 (L): H 8.450 8.450 7.619 0.831 RESID 81 (L): N 118.995 118.995 119.991 -0.996 RESID 81 (L): HA 3.972 3.972 3.913 0.059 RESID 81 (L): C 180.127 180.127 179.516 0.611 RESID 81 (L): CA 57.983 57.983 58.258 -0.275 RESID 81 (L): CB 42.543 42.543 41.239 1.304 RESID 81 (L): H 8.151 8.151 8.499 -0.348 RESID 82 (E): N 124.890 124.890 119.241 5.649 RESID 82 (E): HA 3.633 3.633 4.184 -0.551 RESID 82 (E): C 178.505 178.505 179.158 -0.653 RESID 82 (E): CA 61.300 61.300 58.694 2.607 RESID 82 (E): CB 29.779 29.779 29.509 0.270 RESID 82 (E): H 8.659 8.659 8.263 0.396 RESID 83 (L): N 121.487 121.487 121.241 0.246 RESID 83 (L): HA 3.820 3.820 4.227 -0.407 RESID 83 (L): C 178.163 178.163 178.463 -0.300 RESID 83 (L): CA 58.155 58.155 57.529 0.626 RESID 83 (L): CB 41.634 41.634 41.814 -0.180 RESID 83 (L): H 8.658 8.658 7.447 1.211 RESID 84 (L): N 118.904 118.904 118.940 -0.036 RESID 84 (L): HA 3.786 3.786 4.205 -0.419 RESID 84 (L): C 178.064 178.064 178.461 -0.397 RESID 84 (L): CA 58.663 58.663 57.078 1.585 RESID 84 (L): CB 42.205 42.205 40.920 1.284 RESID 84 (L): H 8.803 8.803 8.442 0.361 RESID 85 (S): N 114.347 114.347 114.615 -0.268 RESID 85 (S): HA 4.211 4.211 4.471 -0.260 RESID 85 (S): C 174.633 174.633 175.932 -1.299 RESID 85 (S): CA 62.957 62.957 59.895 3.062 RESID 85 (S): CB 62.947 62.947 64.188 -1.241 RESID 85 (S): H 7.879 7.879 7.973 -0.094 RESID 86 (A): N 124.206 124.206 126.620 -2.414 RESID 86 (A): HA 3.770 3.770 4.130 -0.360 RESID 86 (A): C 178.538 178.538 179.360 -0.822 RESID 86 (A): CA 55.366 55.366 55.339 0.027 RESID 86 (A): CB 17.344 17.344 18.516 -1.172 RESID 86 (A): H 8.199 8.199 7.327 0.872 RESID 87 (L): N 116.463 116.463 115.851 0.612 RESID 87 (L): HA 3.821 3.821 4.198 -0.377 RESID 87 (L): C 178.709 178.709 178.662 0.047 RESID 87 (L): CA 58.354 58.354 57.714 0.640 RESID 87 (L): CB 42.594 42.594 40.328 2.267 RESID 87 (L): H 8.140 8.140 7.486 0.654 RESID 88 (V): N 118.854 118.854 120.486 -1.632 RESID 88 (V): HA 3.403 3.403 3.672 -0.269 RESID 88 (V): C 177.766 177.766 177.953 -0.187 RESID 88 (V): CA 66.665 66.665 66.794 -0.129 RESID 88 (V): CB 31.447 31.447 31.361 0.086 RESID 88 (V): H 8.716 8.716 7.603 1.113 RESID 89 (H): N 121.227 121.227 119.857 1.370 RESID 89 (H): HA 4.039 4.039 4.297 -0.258 RESID 89 (H): C 178.880 178.880 177.915 0.965 RESID 89 (H): CA 61.322 61.322 60.092 1.230 RESID 89 (H): CB 31.748 31.748 30.150 1.598 RESID 89 (H): H 8.664 8.664 8.063 0.601 RESID 90 (V): N 118.094 118.094 118.428 -0.334 RESID 90 (V): HA 3.567 3.567 3.916 -0.349 RESID 90 (V): C 177.733 177.733 177.297 0.436 RESID 90 (V): CA 66.830 66.830 65.528 1.303 RESID 90 (V): CB 31.600 31.600 31.320 0.280 RESID 90 (V): H 7.994 7.994 7.818 0.176 RESID 91 (L): N 119.672 119.672 120.077 -0.405 RESID 91 (L): HA 3.832 3.832 4.066 -0.234 RESID 91 (L): C 178.869 178.869 178.694 0.175 RESID 91 (L): CA 57.758 57.758 57.692 0.066 RESID 91 (L): CB 41.939 41.939 40.227 1.712 RESID 91 (L): H 8.393 8.393 7.938 0.455 RESID 92 (S): N 113.554 113.554 114.068 -0.514 RESID 92 (S): HA 4.297 4.297 4.205 0.092 RESID 92 (S): C 174.500 174.500 175.745 -1.245 RESID 92 (S): CA 61.410 61.410 60.866 0.544 RESID 92 (S): CB 63.254 63.254 62.881 0.373 RESID 92 (S): H 7.900 7.900 7.746 0.154 RESID 93 (S): N 115.055 115.055 114.417 0.638 RESID 93 (S): HA 4.704 4.704 4.545 0.159 RESID 93 (S): C 173.044 173.044 174.322 -1.278 RESID 93 (S): CA 57.967 57.967 58.825 -0.858 RESID 93 (S): CB 64.574 64.574 64.509 0.065 RESID 93 (S): H 7.420 7.420 7.450 -0.030 RESID 94 (A): N 124.504 124.504 124.540 -0.036 RESID 94 (A): HA 4.629 4.629 4.258 0.371 RESID 94 (A): C 176.199 176.199 177.791 -1.592 RESID 94 (A): CA 51.469 51.469 53.476 -2.007 RESID 94 (A): CB 21.620 21.620 19.024 2.596 RESID 94 (A): H 7.476 7.476 7.412 0.064 RESID 95 (S): N 115.739 115.739 112.887 2.852 RESID 95 (S): HA 4.758 4.758 4.072 0.686 RESID 95 (S): C 174.136 174.136 174.095 0.041 RESID 95 (S): CA 57.343 57.343 58.461 -1.117 RESID 95 (S): CB 63.303 63.303 61.236 2.067 RESID 95 (S): H 8.483 8.483 7.806 0.677 RESID 96 (I): N 128.288 128.288 121.534 6.754 RESID 96 (I): HA 3.993 3.993 4.001 -0.008 RESID 96 (I): C 175.868 175.868 176.136 -0.268 RESID 96 (I): CA 61.362 61.362 62.053 -0.691 RESID 96 (I): CB 38.613 38.613 38.736 -0.123 RESID 96 (I): H 8.869 8.869 8.293 0.576 RESID 97 (G): N 115.495 115.495 116.006 -0.511 RESID 97 (G): C 173.022 173.022 173.662 -0.640 RESID 97 (G): CA 44.870 44.870 44.518 0.352 RESID 97 (G): H 8.272 8.272 8.335 -0.063 RESID 98 (N): N 120.819 120.819 119.138 1.681 RESID 98 (N): HA 4.648 4.648 4.751 -0.103 RESID 98 (N): C 174.809 174.809 174.934 -0.125 RESID 98 (N): CA 53.426 53.426 52.895 0.531 RESID 98 (N): CB 38.665 38.665 38.652 0.013 RESID 98 (N): H 8.420 8.420 8.409 0.011 RESID 99 (V): N 122.960 122.960 125.118 -2.158 RESID 99 (V): HA 4.174 4.174 4.226 -0.052 RESID 99 (V): C 174.500 174.500 175.827 -1.327 RESID 99 (V): CA 61.368 61.368 62.068 -0.700 RESID 99 (V): CB 33.406 33.406 32.940 0.466 RESID 99 (V): H 8.292 8.292 8.266 0.026 RESID 100 (S): N 120.723 120.723 118.032 2.691 RESID 100 (S): HA 4.756 4.756 4.603 0.153 RESID 100 (S): C 174.235 174.235 175.350 -1.115 RESID 100 (S): CA 56.687 56.687 57.548 -0.862 RESID 100 (S): CB 64.904 64.904 64.379 0.525 RESID 100 (S): H 8.644 8.644 8.445 0.199 RESID 101 (S): N 117.236 117.236 120.481 -3.245 RESID 101 (S): HA 4.130 4.130 4.535 -0.406 RESID 101 (S): CA 59.000 59.000 58.327 0.673 RESID 101 (S): CB 63.104 63.104 62.841 0.263 RESID 102 (V): N 124.874 124.874 120.479 4.395 RESID 102 (V): HA 3.821 3.821 4.196 -0.375 RESID 102 (V): C 177.545 177.545 175.283 2.262 RESID 102 (V): CA 64.582 64.582 62.128 2.454 RESID 102 (V): CB 31.480 31.480 33.669 -2.189 RESID 102 (V): H 8.090 8.090 7.284 0.806 RESID 103 (G): N 114.589 114.589 113.981 0.608 RESID 103 (G): C 176.387 176.387 175.238 1.149 RESID 103 (G): CA 45.686 45.686 45.248 0.438 RESID 103 (G): H 9.051 9.051 8.444 0.607 RESID 104 (V): N 121.976 121.976 121.685 0.291 RESID 104 (V): HA 3.348 3.348 3.716 -0.368 RESID 104 (V): C 176.045 176.045 177.199 -1.154 RESID 104 (V): CA 65.889 65.889 64.148 1.741 RESID 104 (V): CB 31.265 31.265 31.394 -0.129 RESID 104 (V): H 7.753 7.753 8.076 -0.323 RESID 105 (D): N 117.868 117.868 118.886 -1.018 RESID 105 (D): HA 4.151 4.151 4.325 -0.174 RESID 105 (D): C 178.406 178.406 177.847 0.559 RESID 105 (D): CA 56.710 56.710 57.393 -0.683 RESID 105 (D): CB 38.652 38.652 40.809 -2.157 RESID 105 (D): H 8.719 8.719 8.742 -0.023 RESID 106 (S): N 117.500 117.500 113.170 4.330 RESID 106 (S): HA 4.306 4.306 4.390 -0.084 RESID 106 (S): C 176.784 176.784 176.739 0.045 RESID 106 (S): CA 61.523 61.523 61.004 0.519 RESID 106 (S): CB 62.480 62.480 63.526 -1.046 RESID 106 (S): H 7.685 7.685 7.528 0.157 RESID 107 (T): N 121.741 121.741 120.534 1.207 RESID 107 (T): HA 4.373 4.373 4.027 0.346 RESID 107 (T): C 176.227 176.227 176.859 -0.632 RESID 107 (T): CA 66.648 66.648 66.626 0.022 RESID 107 (T): CB 66.884 66.884 68.802 -1.918 RESID 107 (T): H 8.024 8.024 7.564 0.460 RESID 108 (L): N 122.175 122.175 121.141 1.034 RESID 108 (L): HA 3.916 3.916 3.929 -0.013 RESID 108 (L): C 178.560 178.560 177.951 0.609 RESID 108 (L): CA 59.169 59.169 57.861 1.308 RESID 108 (L): CB 41.029 41.029 41.333 -0.304 RESID 108 (L): H 8.475 8.475 8.553 -0.078 RESID 109 (N): N 116.499 116.499 117.740 -1.241 RESID 109 (N): HA 4.486 4.486 4.630 -0.144 RESID 109 (N): C 177.181 177.181 177.405 -0.224 RESID 109 (N): CA 56.499 56.499 55.809 0.690 RESID 109 (N): CB 38.985 38.985 38.581 0.404 RESID 109 (N): H 7.567 7.567 7.624 -0.057 RESID 110 (V): N 121.382 121.382 120.023 1.359 RESID 110 (V): HA 3.877 3.877 3.761 0.116 RESID 110 (V): C 180.116 180.116 177.586 2.530 RESID 110 (V): CA 66.236 66.236 66.438 -0.202 RESID 110 (V): CB 31.560 31.560 31.724 -0.164 RESID 110 (V): H 7.978 7.978 7.675 0.303 RESID 111 (V): N 123.748 123.748 120.119 3.629 RESID 111 (V): HA 3.358 3.358 3.611 -0.253 RESID 111 (V): C 177.424 177.424 177.063 0.361 RESID 111 (V): CA 68.182 68.182 65.712 2.470 RESID 111 (V): CB 31.106 31.106 31.785 -0.679 RESID 111 (V): H 8.228 8.228 7.530 0.698 RESID 112 (Q): N 120.331 120.331 118.993 1.338 RESID 112 (Q): HA 3.598 3.598 3.869 -0.271 RESID 112 (Q): C 178.329 178.329 178.392 -0.063 RESID 112 (Q): CA 60.309 60.309 59.450 0.859 RESID 112 (Q): CB 30.141 30.141 28.293 1.848 RESID 112 (Q): H 8.719 8.719 7.701 1.018 RESID 113 (D): N 117.931 117.931 118.032 -0.101 RESID 113 (D): HA 4.350 4.350 4.493 -0.143 RESID 113 (D): C 178.406 178.406 177.385 1.021 RESID 113 (D): CA 57.029 57.029 56.261 0.767 RESID 113 (D): CB 41.294 41.294 40.753 0.541 RESID 113 (D): H 8.410 8.410 7.893 0.517 RESID 114 (S): N 113.798 113.798 114.578 -0.780 RESID 114 (S): HA 4.310 4.310 4.440 -0.130 RESID 114 (S): C 175.416 175.416 175.574 -0.158 RESID 114 (S): CA 61.981 61.981 60.826 1.155 RESID 114 (S): CB 63.618 63.618 64.534 -0.916 RESID 114 (S): H 7.973 7.973 7.531 0.442 RESID 115 (V): N 115.306 115.306 120.794 -5.488 RESID 115 (V): HA 4.207 4.207 4.396 -0.189 RESID 115 (V): C 177.325 177.325 176.895 0.430 RESID 115 (V): CA 63.264 63.264 61.888 1.376 RESID 115 (V): CB 32.367 32.367 32.167 0.200 RESID 115 (V): H 8.090 8.090 8.207 -0.117 RESID 116 (G): N 107.952 107.952 109.353 -1.401 RESID 116 (G): C 175.129 175.129 174.736 0.393 RESID 116 (G): CA 47.830 47.830 47.457 0.373 RESID 116 (G): H 7.991 7.991 8.086 -0.095 RESID 117 (Q): N 116.191 116.191 117.931 -1.740 RESID 117 (Q): HA 4.053 4.053 4.157 -0.104 RESID 117 (Q): C 176.056 176.056 176.021 0.035 RESID 117 (Q): CA 57.056 57.056 56.950 0.106 RESID 117 (Q): CB 28.492 28.492 27.643 0.849 RESID 117 (Q): H 7.721 7.721 7.898 -0.177 RESID 118 (Y): N 116.504 116.504 118.654 -2.150 RESID 118 (Y): HA 4.226 4.226 4.451 -0.225 RESID 118 (Y): C 174.919 174.919 177.612 -2.693 RESID 118 (Y): CA 58.651 58.651 59.349 -0.698 RESID 118 (Y): CB 38.991 38.991 39.822 -0.830 RESID 118 (Y): H 7.685 7.685 7.763 -0.078 RESID 119 (V): N 115.145 115.145 117.541 -2.396 RESID 119 (V): HA 4.194 4.194 3.954 0.240 RESID 119 (V): C 174.666 174.666 177.201 -2.535 RESID 119 (V): CA 61.962 61.962 63.970 -2.008 RESID 119 (V): CB 32.617 32.617 31.978 0.639 RESID 119 (V): H 7.132 7.132 7.779 -0.647 N HA C CA CB H RESID -2 (N): -0.174 ----- 1.139 1.062 ----- 0.102 RESID 2 (T): -6.241 -0.250 0.097 -0.462 0.253 -0.290 RESID 3 (S): -5.463 ----- 0.404 0.599 ----- -0.344 RESID 5 (G): -0.373 ----- 0.208 0.019 ----- -0.411 RESID 6 (Y): 2.489 -0.695 1.311 1.614 -0.771 0.563 RESID 7 (G): 0.171 ----- 1.393 0.316 ----- -0.210 RESID 8 (Y): 1.031 -0.927 0.825 1.815 -2.212 -0.924 RESID 9 (G): -0.445 ----- 1.227 0.112 ----- -0.159 RESID 10 (T): -3.326 -0.289 0.704 0.242 -0.279 0.007 RESID 11 (S): -4.009 -0.254 0.969 -0.142 -0.967 -0.115 RESID 12 (A): -1.243 -0.374 0.752 0.956 -0.768 0.103 RESID 13 (A): -1.335 -0.443 1.833 0.268 -0.598 -0.391 RESID 14 (A): -1.078 -0.498 2.077 0.865 -0.989 -0.123 RESID 15 (G): -0.396 ----- 0.904 0.038 ----- 0.016 RESID 16 (A): -0.724 -0.537 1.959 0.785 -2.285 0.052 RESID 17 (G): -1.626 ----- 0.329 0.126 ----- -0.266 RESID 18 (V): -2.481 -0.246 1.108 1.284 -0.746 -0.053 RESID 19 (A): -3.575 0.324 1.285 -0.558 2.287 -0.448 RESID 20 (A): -1.308 -0.197 0.711 0.155 -1.621 -0.259 RESID 21 (G): 0.841 ----- 0.314 -0.689 ----- 0.401 RESID 22 (S): 1.070 -0.090 2.312 0.863 -0.630 -0.070 RESID 23 (Y): 1.461 0.108 0.993 1.219 0.023 1.282 RESID 24 (A): -5.745 -0.772 1.492 3.589 -2.215 -0.131 RESID 25 (G): -1.903 ----- -0.135 -0.100 ----- 0.427 RESID 26 (A): 0.005 -0.101 -1.252 -0.304 0.589 -0.776 RESID 27 (V): -1.461 -0.439 1.285 0.467 1.009 -0.093 RESID 28 (N): -0.351 -0.140 0.071 -0.021 0.410 0.083 RESID 29 (R): -2.755 -0.061 -0.390 0.722 0.278 0.221 RESID 30 (L): 1.807 -0.225 -3.327 -0.180 -0.762 -0.338 RESID 31 (S): -6.163 0.058 0.930 -0.699 1.973 -1.031 RESID 32 (S): 1.686 -0.325 0.454 1.393 2.035 -0.111 RESID 33 (A): 2.759 -0.131 1.650 0.821 -0.884 0.239 RESID 34 (E): -2.133 -0.015 -0.240 1.165 -0.598 0.765 RESID 35 (A): 1.804 -0.263 -0.441 0.492 0.857 -0.481 RESID 36 (A): 0.133 -0.318 1.274 0.827 -1.140 -0.500 RESID 37 (S): 0.792 -0.482 1.308 0.552 -1.565 0.172 RESID 38 (R): 1.295 -0.247 1.716 1.490 1.129 -0.037 RESID 39 (V): 2.185 -0.366 0.847 2.284 -0.613 0.266 RESID 40 (S): -0.248 0.077 0.253 1.448 0.338 0.244 RESID 41 (S): -0.771 -0.175 -0.443 1.154 0.383 0.178 RESID 42 (N): -1.436 0.113 -1.793 0.960 1.710 -0.353 RESID 43 (I): -1.508 -0.128 -0.058 -0.270 0.086 -1.232 RESID 44 (A): 0.687 0.089 1.670 0.641 -0.620 0.263 RESID 45 (A): -0.740 -0.129 0.403 0.185 0.023 0.284 RESID 46 (I): -2.075 -0.156 -0.802 -1.288 -0.123 -0.397 RESID 47 (A): -1.111 -0.243 0.240 0.693 0.638 -0.206 RESID 48 (S): -3.325 -0.241 1.390 0.923 -0.220 0.301 RESID 49 (G): -0.277 ----- 0.401 -0.183 ----- 0.267 RESID 50 (G): 3.243 ----- 0.747 0.272 ----- 0.023 RESID 51 (A): 3.653 -0.747 0.876 2.838 -0.935 1.056 RESID 52 (S): -3.806 0.032 -0.276 0.284 -0.127 -0.340 RESID 53 (A): 0.680 -0.115 -0.856 -0.189 1.228 -0.357 RESID 54 (L): -2.910 -0.235 -1.598 0.595 -0.115 -0.097 RESID 55 (P): ----- -0.161 ----- 1.842 -0.033 ----- RESID 56 (S): 2.246 -0.280 2.250 1.906 -0.460 0.380 RESID 57 (V): 5.005 -0.718 1.665 3.555 -2.151 0.707 RESID 58 (I): -3.169 0.006 -1.662 -1.700 -0.545 0.109 RESID 59 (S): 0.885 -0.236 1.537 0.945 -0.062 -1.208 RESID 60 (N): 0.011 -0.229 0.785 0.506 0.719 0.542 RESID 61 (I): -0.158 -0.167 -0.706 1.141 0.920 0.648 RESID 62 (Y): -1.067 -0.370 -0.548 0.832 0.708 0.886 RESID 63 (S): -3.773 0.003 0.312 -0.712 -0.249 0.409 RESID 64 (G): 0.712 ----- -0.016 0.494 ----- 0.092 RESID 65 (V): 2.562 -0.487 2.432 1.169 -0.172 0.958 RESID 66 (V): 1.509 0.276 1.477 -0.088 0.540 0.387 RESID 67 (A): 1.403 0.050 -0.141 -0.101 -0.134 0.021 RESID 68 (S): -1.092 0.109 -0.634 0.503 0.267 0.085 RESID 69 (G): 0.507 ----- -0.015 0.578 ----- 0.283 RESID 70 (V): -0.124 -0.276 -0.811 0.476 -0.679 -0.690 RESID 71 (S): 0.862 -0.089 0.041 0.307 0.545 0.287 RESID 72 (S): -1.883 -0.007 -0.116 -0.632 -0.486 0.181 RESID 73 (N): 0.122 0.169 -0.604 0.579 -0.380 0.288 RESID 74 (E): -0.698 0.026 -1.227 -1.387 2.309 -0.635 RESID 75 (A): -2.252 -0.244 -0.776 -0.192 0.280 -0.354 RESID 76 (L): -1.664 -0.077 -0.995 0.348 -1.260 0.679 RESID 77 (I): -2.672 -0.192 -1.143 -0.644 -0.300 0.184 RESID 78 (Q): -0.590 -0.252 -0.789 0.899 -0.471 -0.635 RESID 79 (A): -2.859 -0.156 -0.571 -0.323 -0.644 0.820 RESID 80 (L): -2.085 -0.074 -0.195 0.634 -0.166 0.831 RESID 81 (L): -0.996 0.059 0.611 -0.275 1.304 -0.348 RESID 82 (E): 5.649 -0.551 -0.653 2.607 0.270 0.396 RESID 83 (L): 0.246 -0.407 -0.300 0.626 -0.180 1.211 RESID 84 (L): -0.036 -0.419 -0.397 1.585 1.284 0.361 RESID 85 (S): -0.268 -0.260 -1.299 3.062 -1.241 -0.094 RESID 86 (A): -2.414 -0.360 -0.822 0.027 -1.172 0.872 RESID 87 (L): 0.612 -0.377 0.047 0.640 2.267 0.654 RESID 88 (V): -1.632 -0.269 -0.187 -0.129 0.086 1.113 RESID 89 (H): 1.370 -0.258 0.965 1.230 1.598 0.601 RESID 90 (V): -0.334 -0.349 0.436 1.303 0.280 0.176 RESID 91 (L): -0.405 -0.234 0.175 0.066 1.712 0.455 RESID 92 (S): -0.514 0.092 -1.245 0.544 0.373 0.154 RESID 93 (S): 0.638 0.159 -1.278 -0.858 0.065 -0.030 RESID 94 (A): -0.036 0.371 -1.592 -2.007 2.596 0.064 RESID 95 (S): 2.852 0.686 0.041 -1.117 2.067 0.677 RESID 96 (I): 6.754 -0.008 -0.268 -0.691 -0.123 0.576 RESID 97 (G): -0.511 ----- -0.640 0.352 ----- -0.063 RESID 98 (N): 1.681 -0.103 -0.125 0.531 0.013 0.011 RESID 99 (V): -2.158 -0.052 -1.327 -0.700 0.466 0.026 RESID 100 (S): 2.691 0.153 -1.115 -0.862 0.525 0.199 RESID 101 (S): -3.245 -0.406 ----- 0.673 0.263 ----- RESID 102 (V): 4.395 -0.375 2.262 2.454 -2.189 0.806 RESID 103 (G): 0.608 ----- 1.149 0.438 ----- 0.607 RESID 104 (V): 0.291 -0.368 -1.154 1.741 -0.129 -0.323 RESID 105 (D): -1.018 -0.174 0.559 -0.683 -2.157 -0.023 RESID 106 (S): 4.330 -0.084 0.045 0.519 -1.046 0.157 RESID 107 (T): 1.207 0.346 -0.632 0.022 -1.918 0.460 RESID 108 (L): 1.034 -0.013 0.609 1.308 -0.304 -0.078 RESID 109 (N): -1.241 -0.144 -0.224 0.690 0.404 -0.057 RESID 110 (V): 1.359 0.116 2.530 -0.202 -0.164 0.303 RESID 111 (V): 3.629 -0.253 0.361 2.470 -0.679 0.698 RESID 112 (Q): 1.338 -0.271 -0.063 0.859 1.848 1.018 RESID 113 (D): -0.101 -0.143 1.021 0.767 0.541 0.517 RESID 114 (S): -0.780 -0.130 -0.158 1.155 -0.916 0.442 RESID 115 (V): -5.488 -0.189 0.430 1.376 0.200 -0.117 RESID 116 (G): -1.401 ----- 0.393 0.373 ----- -0.095 RESID 117 (Q): -1.740 -0.104 0.035 0.106 0.849 -0.177 RESID 118 (Y): -2.150 -0.225 -2.693 -0.698 -0.830 -0.078 RESID 119 (V): -2.396 0.240 -2.535 -2.008 0.639 -0.647 DATA CS_STAT_INFO N RMS: 2.359 ppm Count: 117 Average Difference: 0.352 +/- 2.343 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 130 Average Difference: 0.130 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 1.126 ppm Count: 116 Average Difference: -0.179 +/- 1.116 ppm DATA CS_STAT_INFO CA RMS: 1.130 ppm Count: 118 Average Difference: -0.502 +/- 1.017 ppm DATA CS_STAT_INFO CB RMS: 1.070 ppm Count: 103 Average Difference: 0.020 +/- 1.075 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 116 Average Difference: -0.107 +/- 0.490 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID -4 (S): CB 63.876 63.876 63.816 0.060 RESID -2 (N): N 118.808 118.808 123.173 -4.365 RESID -2 (N): C 175.184 175.184 174.389 0.795 RESID -2 (N): CA 53.399 53.399 52.905 0.494 RESID -2 (N): H 8.307 8.307 8.239 0.068 RESID 2 (T): N 116.876 116.876 119.147 -2.271 RESID 2 (T): HA 4.348 4.348 4.855 -0.507 RESID 2 (T): C 174.600 174.600 173.188 1.412 RESID 2 (T): CA 61.785 61.785 61.649 0.136 RESID 2 (T): CB 69.800 69.800 69.906 -0.105 RESID 2 (T): H 8.176 8.176 8.133 0.043 RESID 3 (S): N 117.968 117.968 116.296 1.672 RESID 3 (S): C 174.732 174.732 172.997 1.735 RESID 3 (S): CA 58.585 58.585 58.124 0.461 RESID 3 (S): H 8.248 8.248 8.456 -0.208 RESID 5 (G): N 108.381 108.381 112.188 -3.807 RESID 5 (G): C 173.728 173.728 173.094 0.634 RESID 5 (G): CA 45.215 45.215 45.239 -0.024 RESID 5 (G): H 8.134 8.134 8.610 -0.476 RESID 6 (Y): N 120.011 120.011 118.963 1.048 RESID 6 (Y): HA 4.464 4.464 4.805 -0.341 RESID 6 (Y): C 176.232 176.232 174.953 1.279 RESID 6 (Y): CA 58.175 58.175 57.216 0.959 RESID 6 (Y): CB 38.764 38.764 37.973 0.791 RESID 6 (Y): H 8.096 8.096 7.415 0.681 RESID 7 (G): N 110.530 110.530 108.242 2.288 RESID 7 (G): C 173.772 173.772 173.097 0.675 RESID 7 (G): CA 45.222 45.222 44.720 0.502 RESID 7 (G): H 8.283 8.283 8.378 -0.095 RESID 8 (Y): N 120.132 120.132 117.756 2.376 RESID 8 (Y): HA 4.483 4.483 4.984 -0.501 RESID 8 (Y): C 176.420 176.420 175.315 1.105 RESID 8 (Y): CA 58.334 58.334 55.705 2.630 RESID 8 (Y): CB 38.745 38.745 39.735 -0.990 RESID 8 (Y): H 7.987 7.987 7.490 0.497 RESID 9 (G): N 110.831 110.831 108.086 2.745 RESID 9 (G): C 174.335 174.335 173.404 0.931 RESID 9 (G): CA 45.449 45.449 45.057 0.392 RESID 9 (G): H 8.400 8.400 8.599 -0.199 RESID 10 (T): N 113.216 113.216 116.428 -3.212 RESID 10 (T): HA 4.366 4.366 4.720 -0.354 RESID 10 (T): C 174.721 174.721 174.543 0.178 RESID 10 (T): CA 61.829 61.829 60.773 1.056 RESID 10 (T): CB 69.881 69.881 70.320 -0.439 RESID 10 (T): H 8.012 8.012 8.302 -0.290 RESID 11 (S): N 117.904 117.904 122.848 -4.944 RESID 11 (S): HA 4.414 4.414 4.376 0.038 RESID 11 (S): C 174.335 174.335 174.281 0.054 RESID 11 (S): CA 58.363 58.363 59.408 -1.045 RESID 11 (S): CB 63.911 63.911 63.700 0.211 RESID 11 (S): H 8.342 8.342 8.755 -0.413 RESID 12 (A): N 126.003 126.003 127.569 -1.566 RESID 12 (A): HA 4.238 4.238 4.598 -0.360 RESID 12 (A): C 177.468 177.468 177.611 -0.143 RESID 12 (A): CA 52.772 52.772 51.955 0.817 RESID 12 (A): CB 19.088 19.088 20.522 -1.434 RESID 12 (A): H 8.274 8.274 8.394 -0.120 RESID 13 (A): N 122.954 122.954 126.600 -3.646 RESID 13 (A): HA 4.225 4.225 4.147 0.078 RESID 13 (A): C 178.207 178.207 178.513 -0.306 RESID 13 (A): CA 52.579 52.579 53.535 -0.956 RESID 13 (A): CB 19.291 19.291 18.779 0.513 RESID 13 (A): H 8.121 8.121 8.898 -0.777 RESID 14 (A): N 123.733 123.733 120.534 3.199 RESID 14 (A): HA 4.257 4.257 4.218 0.039 RESID 14 (A): C 178.227 178.227 178.413 -0.186 RESID 14 (A): CA 52.749 52.749 52.316 0.432 RESID 14 (A): CB 19.276 19.276 18.923 0.353 RESID 14 (A): H 8.262 8.262 7.719 0.543 RESID 15 (G): N 108.014 108.014 108.457 -0.443 RESID 15 (G): C 173.849 173.849 173.574 0.275 RESID 15 (G): CA 45.311 45.311 45.126 0.185 RESID 15 (G): H 8.239 8.239 7.829 0.410 RESID 16 (A): N 123.529 123.529 123.626 -0.097 RESID 16 (A): HA 4.298 4.298 4.626 -0.328 RESID 16 (A): C 178.108 178.108 175.595 2.513 RESID 16 (A): CA 52.711 52.711 51.427 1.284 RESID 16 (A): CB 19.316 19.316 22.080 -2.764 RESID 16 (A): H 8.102 8.102 7.846 0.256 RESID 17 (G): N 108.099 108.099 107.481 0.618 RESID 17 (G): C 174.081 174.081 174.185 -0.104 RESID 17 (G): CA 45.235 45.235 45.009 0.226 RESID 17 (G): H 8.356 8.356 8.545 -0.189 RESID 18 (V): N 119.220 119.220 121.262 -2.042 RESID 18 (V): HA 4.067 4.067 4.119 -0.052 RESID 18 (V): C 175.946 175.946 175.995 -0.049 RESID 18 (V): CA 62.283 62.283 61.977 0.306 RESID 18 (V): CB 32.764 32.764 31.962 0.802 RESID 18 (V): H 7.899 7.899 7.556 0.343 RESID 19 (A): N 127.804 127.804 120.617 7.187 RESID 19 (A): HA 4.287 4.287 3.878 0.409 RESID 19 (A): C 177.303 177.303 176.739 0.564 RESID 19 (A): CA 52.460 52.460 53.285 -0.825 RESID 19 (A): CB 19.299 19.299 17.220 2.079 RESID 19 (A): H 8.377 8.377 8.363 0.014 RESID 20 (A): N 123.602 123.602 119.572 4.030 RESID 20 (A): HA 4.279 4.279 4.224 0.055 RESID 20 (A): C 178.086 178.086 176.831 1.255 RESID 20 (A): CA 52.752 52.752 51.937 0.815 RESID 20 (A): CB 19.315 19.315 19.466 -0.151 RESID 20 (A): H 8.261 8.261 8.275 -0.014 RESID 21 (G): N 108.033 108.033 104.122 3.911 RESID 21 (G): C 174.213 174.213 172.958 1.255 RESID 21 (G): CA 45.291 45.291 45.144 0.147 RESID 21 (G): H 8.323 8.323 8.426 -0.103 RESID 22 (S): N 115.596 115.596 115.020 0.576 RESID 22 (S): HA 4.369 4.369 4.721 -0.352 RESID 22 (S): C 175.328 175.328 172.676 2.652 RESID 22 (S): CA 58.686 58.686 57.910 0.776 RESID 22 (S): CB 63.915 63.915 64.239 -0.324 RESID 22 (S): H 8.118 8.118 8.044 0.074 RESID 23 (Y): N 121.490 121.490 119.299 2.191 RESID 23 (Y): HA 4.769 4.769 5.587 -0.818 RESID 23 (Y): C 175.890 175.890 174.592 1.298 RESID 23 (Y): CA 57.724 57.724 56.012 1.712 RESID 23 (Y): CB 37.863 37.863 38.731 -0.868 RESID 23 (Y): H 8.620 8.620 7.503 1.117 RESID 24 (A): N 121.940 121.940 127.107 -5.167 RESID 24 (A): HA 3.881 3.881 4.750 -0.869 RESID 24 (A): C 179.366 179.366 177.651 1.715 RESID 24 (A): CA 55.393 55.393 51.528 3.865 RESID 24 (A): CB 18.540 18.540 20.764 -2.224 RESID 24 (A): H 8.127 8.127 9.076 -0.949 RESID 25 (G): N 106.527 106.527 108.998 -2.471 RESID 25 (G): C 175.074 175.074 175.357 -0.283 RESID 25 (G): CA 47.197 47.197 46.987 0.210 RESID 25 (G): H 8.647 8.647 8.015 0.632 RESID 26 (A): N 122.752 122.752 124.329 -1.577 RESID 26 (A): HA 4.027 4.027 4.183 -0.156 RESID 26 (A): C 177.490 177.490 179.310 -1.820 RESID 26 (A): CA 54.536 54.536 55.160 -0.624 RESID 26 (A): CB 18.976 18.976 18.234 0.742 RESID 26 (A): H 7.552 7.552 8.317 -0.765 RESID 27 (V): N 113.110 113.110 115.219 -2.109 RESID 27 (V): HA 3.461 3.461 3.813 -0.352 RESID 27 (V): C 179.366 179.366 178.019 1.347 RESID 27 (V): CA 65.563 65.563 65.185 0.378 RESID 27 (V): CB 32.095 32.095 30.879 1.216 RESID 27 (V): H 7.283 7.283 7.833 -0.550 RESID 28 (N): N 119.671 119.671 119.023 0.648 RESID 28 (N): HA 4.355 4.355 4.531 -0.176 RESID 28 (N): C 177.667 177.667 178.001 -0.334 RESID 28 (N): CA 56.091 56.091 55.840 0.251 RESID 28 (N): CB 38.320 38.320 37.898 0.422 RESID 28 (N): H 8.374 8.374 7.875 0.499 RESID 29 (R): N 116.957 116.957 119.998 -3.041 RESID 29 (R): HA 4.118 4.118 4.192 -0.074 RESID 29 (R): C 177.457 177.457 178.368 -0.911 RESID 29 (R): CA 58.695 58.695 58.146 0.549 RESID 29 (R): CB 30.137 30.137 29.915 0.222 RESID 29 (R): H 7.860 7.860 7.902 -0.042 RESID 30 (L): N 121.060 121.060 118.741 2.319 RESID 30 (L): HA 3.954 3.954 4.198 -0.244 RESID 30 (L): C 174.975 174.975 177.416 -2.441 RESID 30 (L): CA 57.222 57.222 56.351 0.871 RESID 30 (L): CB 40.958 40.958 41.901 -0.943 RESID 30 (L): H 7.524 7.524 7.584 -0.060 RESID 31 (S): N 106.764 106.764 112.732 -5.968 RESID 31 (S): HA 4.523 4.523 4.546 -0.023 RESID 31 (S): C 174.666 174.666 174.020 0.646 RESID 31 (S): CA 57.680 57.680 58.875 -1.195 RESID 31 (S): CB 63.290 63.290 62.988 0.302 RESID 31 (S): H 7.046 7.046 7.665 -0.619 RESID 32 (S): N 117.235 117.235 115.654 1.581 RESID 32 (S): HA 4.383 4.383 4.739 -0.356 RESID 32 (S): C 174.677 174.677 174.699 -0.022 RESID 32 (S): CA 58.027 58.027 56.471 1.556 RESID 32 (S): CB 66.069 66.069 64.541 1.528 RESID 32 (S): H 7.721 7.721 7.363 0.358 RESID 33 (A): N 126.048 126.048 126.073 -0.025 RESID 33 (A): HA 4.098 4.098 4.068 0.030 RESID 33 (A): C 180.822 180.822 179.681 1.141 RESID 33 (A): CA 54.741 54.741 54.794 -0.053 RESID 33 (A): CB 18.029 18.029 18.695 -0.666 RESID 33 (A): H 8.980 8.980 8.847 0.133 RESID 34 (E): N 117.978 117.978 119.130 -1.152 RESID 34 (E): HA 3.935 3.935 3.929 0.006 RESID 34 (E): C 178.560 178.560 178.554 0.006 RESID 34 (E): CA 60.374 60.374 59.284 1.090 RESID 34 (E): CB 28.813 28.813 28.978 -0.165 RESID 34 (E): H 8.993 8.993 7.944 1.049 RESID 35 (A): N 123.748 123.748 121.905 1.843 RESID 35 (A): HA 4.051 4.051 4.254 -0.203 RESID 35 (A): C 179.101 179.101 179.510 -0.409 RESID 35 (A): CA 55.419 55.419 54.915 0.504 RESID 35 (A): CB 19.284 19.284 18.102 1.182 RESID 35 (A): H 7.443 7.443 7.928 -0.485 RESID 36 (A): N 118.503 118.503 120.269 -1.766 RESID 36 (A): HA 3.755 3.755 3.945 -0.190 RESID 36 (A): C 180.745 180.745 179.915 0.830 RESID 36 (A): CA 55.541 55.541 55.040 0.501 RESID 36 (A): CB 17.026 17.026 18.163 -1.137 RESID 36 (A): H 7.484 7.484 7.782 -0.298 RESID 37 (S): N 114.688 114.688 114.076 0.612 RESID 37 (S): HA 4.170 4.170 4.205 -0.035 RESID 37 (S): C 177.214 177.214 176.838 0.376 RESID 37 (S): CA 61.628 61.628 62.198 -0.570 RESID 37 (S): CB 62.653 62.653 63.078 -0.425 RESID 37 (S): H 8.178 8.178 8.127 0.051 RESID 38 (R): N 123.817 123.817 121.821 1.996 RESID 38 (R): HA 4.004 4.004 4.123 -0.119 RESID 38 (R): C 179.564 179.564 178.590 0.974 RESID 38 (R): CA 60.657 60.657 59.053 1.603 RESID 38 (R): CB 31.813 31.813 30.422 1.391 RESID 38 (R): H 7.882 7.882 7.651 0.231 RESID 39 (V): N 120.446 120.446 119.820 0.626 RESID 39 (V): HA 3.329 3.329 3.642 -0.313 RESID 39 (V): C 178.505 178.505 177.569 0.936 RESID 39 (V): CA 68.194 68.194 66.770 1.424 RESID 39 (V): CB 31.570 31.570 31.696 -0.126 RESID 39 (V): H 8.543 8.543 8.496 0.047 RESID 40 (S): N 114.009 114.009 114.003 0.006 RESID 40 (S): HA 4.080 4.080 3.997 0.083 RESID 40 (S): C 176.340 176.340 175.994 0.346 RESID 40 (S): CA 62.940 62.940 61.642 1.298 RESID 40 (S): CB 62.953 62.953 62.844 0.109 RESID 40 (S): H 8.602 8.602 8.033 0.569 RESID 41 (S): N 114.648 114.648 113.729 0.919 RESID 41 (S): HA 4.333 4.333 4.439 -0.106 RESID 41 (S): C 174.390 174.390 174.951 -0.561 RESID 41 (S): CA 60.828 60.828 59.445 1.383 RESID 41 (S): CB 63.563 63.563 62.988 0.575 RESID 41 (S): H 8.003 8.003 7.606 0.397 RESID 42 (N): N 117.849 117.849 119.807 -1.958 RESID 42 (N): HA 4.964 4.964 4.846 0.118 RESID 42 (N): C 174.677 174.677 177.236 -2.559 RESID 42 (N): CA 55.363 55.363 54.522 0.841 RESID 42 (N): CB 42.266 42.266 40.199 2.067 RESID 42 (N): H 7.600 7.600 7.748 -0.148 RESID 43 (I): N 116.952 116.952 117.796 -0.844 RESID 43 (I): HA 3.671 3.671 3.793 -0.122 RESID 43 (I): C 176.773 176.773 176.895 -0.122 RESID 43 (I): CA 65.227 65.227 65.377 -0.150 RESID 43 (I): CB 37.410 37.410 37.239 0.171 RESID 43 (I): H 7.336 7.336 8.673 -1.337 RESID 44 (A): N 122.396 122.396 121.838 0.558 RESID 44 (A): HA 4.036 4.036 3.957 0.079 RESID 44 (A): C 180.304 180.304 178.605 1.699 RESID 44 (A): CA 55.388 55.388 54.732 0.656 RESID 44 (A): CB 17.488 17.488 18.088 -0.600 RESID 44 (A): H 8.617 8.617 8.405 0.212 RESID 45 (A): N 120.804 120.804 121.430 -0.626 RESID 45 (A): HA 4.053 4.053 4.213 -0.160 RESID 45 (A): C 180.591 180.591 180.166 0.425 RESID 45 (A): CA 54.752 54.752 54.467 0.285 RESID 45 (A): CB 18.617 18.617 18.684 -0.067 RESID 45 (A): H 7.913 7.913 7.691 0.222 RESID 46 (I): N 117.637 117.637 119.967 -2.330 RESID 46 (I): HA 3.628 3.628 3.767 -0.139 RESID 46 (I): C 177.612 177.612 178.452 -0.840 RESID 46 (I): CA 63.279 63.279 64.662 -1.383 RESID 46 (I): CB 37.660 37.660 37.768 -0.108 RESID 46 (I): H 7.313 7.313 7.656 -0.343 RESID 47 (A): N 121.493 121.493 122.484 -0.991 RESID 47 (A): HA 3.944 3.944 4.185 -0.241 RESID 47 (A): C 178.538 178.538 178.300 0.238 RESID 47 (A): CA 55.387 55.387 54.690 0.697 RESID 47 (A): CB 18.979 18.979 18.349 0.630 RESID 47 (A): H 8.413 8.413 8.587 -0.174 RESID 48 (S): N 109.024 109.024 112.269 -3.245 RESID 48 (S): HA 4.352 4.352 4.588 -0.236 RESID 48 (S): C 176.056 176.056 174.711 1.345 RESID 48 (S): CA 59.977 59.977 59.052 0.925 RESID 48 (S): CB 63.838 63.838 64.104 -0.266 RESID 48 (S): H 8.030 8.030 7.758 0.272 RESID 49 (G): N 108.121 108.121 107.863 0.258 RESID 49 (G): C 174.820 174.820 174.988 -0.168 RESID 49 (G): CA 45.193 45.193 45.372 -0.179 RESID 49 (G): H 8.048 8.048 7.627 0.421 RESID 50 (G): N 111.955 111.955 109.809 2.146 RESID 50 (G): C 174.975 174.975 174.044 0.931 RESID 50 (G): CA 46.182 46.182 46.196 -0.014 RESID 50 (G): H 8.409 8.409 8.420 -0.011 RESID 51 (A): N 126.247 126.247 122.757 3.490 RESID 51 (A): HA 3.819 3.819 4.440 -0.621 RESID 51 (A): C 179.697 179.697 178.924 0.773 RESID 51 (A): CA 55.060 55.060 52.541 2.519 RESID 51 (A): CB 18.279 18.279 19.906 -1.627 RESID 51 (A): H 9.119 9.119 7.374 1.745 RESID 52 (S): N 111.975 111.975 116.999 -5.024 RESID 52 (S): HA 4.222 4.222 4.239 -0.017 RESID 52 (S): C 174.983 174.983 175.158 -0.175 RESID 52 (S): CA 60.814 60.814 61.133 -0.319 RESID 52 (S): CB 62.977 62.977 63.005 -0.028 RESID 52 (S): H 8.231 8.231 8.766 -0.535 RESID 53 (A): N 122.484 122.484 121.738 0.746 RESID 53 (A): HA 4.402 4.402 4.389 0.013 RESID 53 (A): C 177.391 177.391 178.459 -1.068 RESID 53 (A): CA 52.127 52.127 52.803 -0.676 RESID 53 (A): CB 19.946 19.946 18.843 1.103 RESID 53 (A): H 7.602 7.602 7.973 -0.371 RESID 54 (L): N 117.414 117.414 120.504 -3.090 RESID 54 (L): HA 3.879 3.879 4.061 -0.182 RESID 54 (L): C 174.434 174.434 176.027 -1.593 RESID 54 (L): CA 60.315 60.315 60.435 -0.120 RESID 54 (L): CB 39.620 39.620 39.507 0.113 RESID 54 (L): H 7.408 7.408 7.706 -0.298 RESID 55 (P): HA 4.191 4.191 4.333 -0.142 RESID 55 (P): CA 66.934 66.934 65.152 1.782 RESID 55 (P): CB 31.050 31.050 31.055 -0.005 RESID 56 (S): N 113.559 113.559 112.546 1.013 RESID 56 (S): HA 4.234 4.234 4.464 -0.230 RESID 56 (S): C 176.552 176.552 175.737 0.815 RESID 56 (S): CA 61.233 61.233 60.938 0.295 RESID 56 (S): CB 62.733 62.733 63.944 -1.211 RESID 56 (S): H 7.834 7.834 7.408 0.426 RESID 57 (V): N 123.292 123.292 122.552 0.740 RESID 57 (V): HA 3.743 3.743 4.106 -0.363 RESID 57 (V): C 178.042 178.042 178.102 -0.060 RESID 57 (V): CA 66.460 66.460 65.289 1.171 RESID 57 (V): CB 31.768 31.768 31.987 -0.219 RESID 57 (V): H 8.263 8.263 8.186 0.077 RESID 58 (I): N 118.510 118.510 120.157 -1.647 RESID 58 (I): HA 3.684 3.684 3.695 -0.011 RESID 58 (I): C 176.221 176.221 178.151 -1.930 RESID 58 (I): CA 65.082 65.082 66.235 -1.153 RESID 58 (I): CB 37.349 37.349 37.653 -0.304 RESID 58 (I): H 8.873 8.873 8.330 0.543 RESID 59 (S): N 114.238 114.238 112.565 1.673 RESID 59 (S): HA 4.305 4.305 4.520 -0.215 RESID 59 (S): C 177.534 177.534 176.259 1.275 RESID 59 (S): CA 61.586 61.586 60.542 1.044 RESID 59 (S): CB 62.951 62.951 63.142 -0.191 RESID 59 (S): H 7.388 7.388 8.648 -1.260 RESID 60 (N): N 120.810 120.810 120.806 0.004 RESID 60 (N): HA 4.360 4.360 4.667 -0.307 RESID 60 (N): C 178.616 178.616 177.745 0.871 RESID 60 (N): CA 56.715 56.715 55.515 1.200 RESID 60 (N): CB 38.996 38.996 38.765 0.231 RESID 60 (N): H 8.147 8.147 7.715 0.432 RESID 61 (I): N 121.116 121.116 121.968 -0.852 RESID 61 (I): HA 3.521 3.521 3.638 -0.117 RESID 61 (I): C 176.972 176.972 177.690 -0.718 RESID 61 (I): CA 66.562 66.562 65.838 0.724 RESID 61 (I): CB 39.006 39.006 38.026 0.980 RESID 61 (I): H 8.642 8.642 8.486 0.156 RESID 62 (Y): N 119.953 119.953 120.030 -0.077 RESID 62 (Y): HA 3.623 3.623 3.987 -0.364 RESID 62 (Y): C 176.828 176.828 177.512 -0.684 RESID 62 (Y): CA 63.083 63.083 61.955 1.128 RESID 62 (Y): CB 38.975 38.975 38.718 0.257 RESID 62 (Y): H 9.192 9.192 8.358 0.834 RESID 63 (S): N 111.464 111.464 114.708 -3.244 RESID 63 (S): HA 4.035 4.035 4.176 -0.141 RESID 63 (S): C 177.325 177.325 177.043 0.282 RESID 63 (S): CA 62.027 62.027 61.829 0.198 RESID 63 (S): CB 62.565 62.565 62.437 0.128 RESID 63 (S): H 8.320 8.320 7.809 0.511 RESID 64 (G): N 110.383 110.383 109.672 0.711 RESID 64 (G): C 175.581 175.581 175.471 0.110 RESID 64 (G): CA 47.314 47.314 46.742 0.572 RESID 64 (G): H 7.724 7.724 7.694 0.030 RESID 65 (V): N 124.665 124.665 121.503 3.162 RESID 65 (V): HA 3.244 3.244 3.717 -0.473 RESID 65 (V): C 180.072 180.072 177.602 2.470 RESID 65 (V): CA 67.004 67.004 65.855 1.149 RESID 65 (V): CB 31.708 31.708 31.963 -0.255 RESID 65 (V): H 8.584 8.584 7.427 1.157 RESID 66 (V): N 120.803 120.803 119.158 1.645 RESID 66 (V): HA 3.723 3.723 3.564 0.159 RESID 66 (V): C 179.829 179.829 178.139 1.690 RESID 66 (V): CA 66.215 66.215 65.855 0.360 RESID 66 (V): CB 31.755 31.755 31.214 0.541 RESID 66 (V): H 8.305 8.305 7.722 0.583 RESID 67 (A): N 123.266 123.266 121.515 1.751 RESID 67 (A): HA 4.164 4.164 4.236 -0.072 RESID 67 (A): C 178.560 178.560 178.372 0.188 RESID 67 (A): CA 54.424 54.424 54.133 0.291 RESID 67 (A): CB 18.011 18.011 18.110 -0.099 RESID 67 (A): H 7.979 7.979 8.000 -0.021 RESID 68 (S): N 112.669 112.669 115.128 -2.459 RESID 68 (S): HA 4.436 4.436 4.376 0.060 RESID 68 (S): C 174.555 174.555 175.442 -0.887 RESID 68 (S): CA 59.634 59.634 58.741 0.893 RESID 68 (S): CB 63.943 63.943 63.935 0.008 RESID 68 (S): H 7.674 7.674 7.444 0.230 RESID 69 (G): N 109.146 109.146 109.992 -0.846 RESID 69 (G): C 173.904 173.904 173.300 0.604 RESID 69 (G): CA 45.231 45.231 44.830 0.402 RESID 69 (G): H 7.939 7.939 7.566 0.373 RESID 70 (V): N 119.926 119.926 118.958 0.968 RESID 70 (V): HA 3.910 3.910 4.269 -0.359 RESID 70 (V): C 174.997 174.997 175.450 -0.453 RESID 70 (V): CA 62.284 62.284 60.637 1.647 RESID 70 (V): CB 32.424 32.424 33.835 -1.411 RESID 70 (V): H 6.723 6.723 7.521 -0.798 RESID 71 (S): N 120.581 120.581 121.075 -0.494 RESID 71 (S): HA 4.386 4.386 4.387 -0.001 RESID 71 (S): C 175.559 175.559 175.642 -0.083 RESID 71 (S): CA 58.441 58.441 58.893 -0.452 RESID 71 (S): CB 64.632 64.632 64.070 0.562 RESID 71 (S): H 8.577 8.577 8.549 0.028 RESID 72 (S): N 117.898 117.898 118.587 -0.689 RESID 72 (S): HA 4.083 4.083 3.969 0.114 RESID 72 (S): C 176.255 176.255 176.406 -0.151 RESID 72 (S): CA 61.586 61.586 62.645 -1.059 RESID 72 (S): CB 62.622 62.622 63.138 -0.516 RESID 72 (S): H 8.889 8.889 8.834 0.055 RESID 73 (N): N 118.976 118.976 118.592 0.384 RESID 73 (N): HA 4.657 4.657 4.381 0.276 RESID 73 (N): C 176.506 176.506 177.150 -0.644 RESID 73 (N): CA 56.061 56.061 55.332 0.729 RESID 73 (N): CB 38.000 38.000 38.225 -0.225 RESID 73 (N): H 8.519 8.519 8.689 -0.170 RESID 74 (E): N 118.543 118.543 118.216 0.327 RESID 74 (E): HA 4.110 4.110 4.006 0.104 RESID 74 (E): C 176.994 176.994 177.874 -0.880 RESID 74 (E): CA 58.026 58.026 58.313 -0.287 RESID 74 (E): CB 31.363 31.363 29.265 2.098 RESID 74 (E): H 7.768 7.768 8.291 -0.523 RESID 75 (A): N 121.901 121.901 123.563 -1.662 RESID 75 (A): HA 3.690 3.690 4.026 -0.336 RESID 75 (A): C 178.318 178.318 179.498 -1.180 RESID 75 (A): CA 55.228 55.228 55.112 0.116 RESID 75 (A): CB 18.641 18.641 18.087 0.554 RESID 75 (A): H 8.069 8.069 8.101 -0.032 RESID 76 (L): N 117.360 117.360 119.852 -2.492 RESID 76 (L): HA 4.110 4.110 4.172 -0.062 RESID 76 (L): C 177.854 177.854 178.460 -0.606 RESID 76 (L): CA 58.014 58.014 57.764 0.250 RESID 76 (L): CB 40.768 40.768 42.046 -1.278 RESID 76 (L): H 8.121 8.121 7.382 0.739 RESID 77 (I): N 116.714 116.714 119.099 -2.385 RESID 77 (I): HA 3.452 3.452 3.599 -0.147 RESID 77 (I): C 176.883 176.883 178.280 -1.397 RESID 77 (I): CA 64.258 64.258 64.629 -0.371 RESID 77 (I): CB 36.742 36.742 36.643 0.099 RESID 77 (I): H 7.607 7.607 7.324 0.283 RESID 78 (Q): N 119.338 119.338 119.482 -0.144 RESID 78 (Q): HA 3.632 3.632 3.889 -0.257 RESID 78 (Q): C 177.521 177.521 177.998 -0.477 RESID 78 (Q): CA 60.320 60.320 59.035 1.284 RESID 78 (Q): CB 28.175 28.175 28.061 0.113 RESID 78 (Q): H 8.119 8.119 8.710 -0.591 RESID 79 (A): N 119.218 119.218 122.565 -3.347 RESID 79 (A): HA 3.872 3.872 4.031 -0.159 RESID 79 (A): C 179.311 179.311 179.925 -0.614 RESID 79 (A): CA 54.825 54.825 55.103 -0.278 RESID 79 (A): CB 17.819 17.819 18.191 -0.372 RESID 79 (A): H 8.639 8.639 7.522 1.117 RESID 80 (L): N 116.262 116.262 118.734 -2.472 RESID 80 (L): HA 3.899 3.899 4.022 -0.123 RESID 80 (L): C 178.914 178.914 179.341 -0.427 RESID 80 (L): CA 58.011 58.011 57.559 0.452 RESID 80 (L): CB 41.615 41.615 40.758 0.857 RESID 80 (L): H 8.450 8.450 8.021 0.429 RESID 81 (L): N 118.995 118.995 119.456 -0.461 RESID 81 (L): HA 3.972 3.972 3.914 0.058 RESID 81 (L): C 180.127 180.127 179.493 0.634 RESID 81 (L): CA 57.983 57.983 58.496 -0.513 RESID 81 (L): CB 42.543 42.543 41.234 1.309 RESID 81 (L): H 8.151 8.151 8.539 -0.388 RESID 82 (E): N 124.890 124.890 119.101 5.789 RESID 82 (E): HA 3.633 3.633 4.186 -0.553 RESID 82 (E): C 178.505 178.505 178.795 -0.290 RESID 82 (E): CA 61.300 61.300 58.690 2.610 RESID 82 (E): CB 29.779 29.779 29.518 0.261 RESID 82 (E): H 8.659 8.659 8.158 0.501 RESID 83 (L): N 121.487 121.487 120.632 0.855 RESID 83 (L): HA 3.820 3.820 4.248 -0.428 RESID 83 (L): C 178.163 178.163 178.458 -0.295 RESID 83 (L): CA 58.155 58.155 57.405 0.750 RESID 83 (L): CB 41.634 41.634 41.973 -0.339 RESID 83 (L): H 8.658 8.658 7.723 0.935 RESID 84 (L): N 118.904 118.904 119.193 -0.289 RESID 84 (L): HA 3.786 3.786 4.190 -0.404 RESID 84 (L): C 178.064 178.064 178.480 -0.416 RESID 84 (L): CA 58.663 58.663 57.172 1.491 RESID 84 (L): CB 42.205 42.205 40.905 1.300 RESID 84 (L): H 8.803 8.803 8.491 0.312 RESID 85 (S): N 114.347 114.347 113.726 0.621 RESID 85 (S): HA 4.211 4.211 4.514 -0.303 RESID 85 (S): C 174.633 174.633 175.643 -1.010 RESID 85 (S): CA 62.957 62.957 59.721 3.236 RESID 85 (S): CB 62.947 62.947 64.468 -1.521 RESID 85 (S): H 7.879 7.879 7.952 -0.073 RESID 86 (A): N 124.206 124.206 126.345 -2.139 RESID 86 (A): HA 3.770 3.770 4.205 -0.435 RESID 86 (A): C 178.538 178.538 179.167 -0.629 RESID 86 (A): CA 55.366 55.366 55.084 0.282 RESID 86 (A): CB 17.344 17.344 18.843 -1.499 RESID 86 (A): H 8.199 8.199 7.565 0.634 RESID 87 (L): N 116.463 116.463 116.262 0.201 RESID 87 (L): HA 3.821 3.821 4.190 -0.369 RESID 87 (L): C 178.709 178.709 178.347 0.362 RESID 87 (L): CA 58.354 58.354 57.843 0.511 RESID 87 (L): CB 42.594 42.594 40.480 2.114 RESID 87 (L): H 8.140 8.140 7.612 0.528 RESID 88 (V): N 118.854 118.854 119.337 -0.483 RESID 88 (V): HA 3.403 3.403 3.836 -0.433 RESID 88 (V): C 177.766 177.766 177.235 0.531 RESID 88 (V): CA 66.665 66.665 65.038 1.627 RESID 88 (V): CB 31.447 31.447 31.364 0.083 RESID 88 (V): H 8.716 8.716 7.722 0.994 RESID 89 (H): N 121.227 121.227 120.428 0.799 RESID 89 (H): HA 4.039 4.039 4.296 -0.257 RESID 89 (H): C 178.880 178.880 177.270 1.610 RESID 89 (H): CA 61.322 61.322 60.191 1.131 RESID 89 (H): CB 31.748 31.748 30.180 1.568 RESID 89 (H): H 8.664 8.664 7.611 1.053 RESID 90 (V): N 118.094 118.094 117.061 1.033 RESID 90 (V): HA 3.567 3.567 3.949 -0.382 RESID 90 (V): C 177.733 177.733 177.725 0.008 RESID 90 (V): CA 66.830 66.830 65.416 1.414 RESID 90 (V): CB 31.600 31.600 31.259 0.341 RESID 90 (V): H 7.994 7.994 7.696 0.298 RESID 91 (L): N 119.672 119.672 120.919 -1.247 RESID 91 (L): HA 3.832 3.832 4.091 -0.259 RESID 91 (L): C 178.869 178.869 178.452 0.417 RESID 91 (L): CA 57.758 57.758 57.528 0.230 RESID 91 (L): CB 41.939 41.939 40.217 1.722 RESID 91 (L): H 8.393 8.393 7.586 0.807 RESID 92 (S): N 113.554 113.554 113.111 0.443 RESID 92 (S): HA 4.297 4.297 4.202 0.095 RESID 92 (S): C 174.500 174.500 175.649 -1.149 RESID 92 (S): CA 61.410 61.410 60.893 0.517 RESID 92 (S): CB 63.254 63.254 62.986 0.268 RESID 92 (S): H 7.900 7.900 7.681 0.219 RESID 93 (S): N 115.055 115.055 114.858 0.197 RESID 93 (S): HA 4.704 4.704 4.612 0.092 RESID 93 (S): C 173.044 173.044 174.147 -1.103 RESID 93 (S): CA 57.967 57.967 58.783 -0.816 RESID 93 (S): CB 64.574 64.574 64.142 0.432 RESID 93 (S): H 7.420 7.420 7.462 -0.042 RESID 94 (A): N 124.504 124.504 124.275 0.229 RESID 94 (A): HA 4.629 4.629 4.384 0.245 RESID 94 (A): C 176.199 176.199 177.788 -1.589 RESID 94 (A): CA 51.469 51.469 53.027 -1.558 RESID 94 (A): CB 21.620 21.620 19.338 2.281 RESID 94 (A): H 7.476 7.476 7.267 0.209 RESID 95 (S): N 115.739 115.739 113.229 2.510 RESID 95 (S): HA 4.758 4.758 4.098 0.660 RESID 95 (S): C 174.136 174.136 174.082 0.054 RESID 95 (S): CA 57.343 57.343 58.892 -1.548 RESID 95 (S): CB 63.303 63.303 60.971 2.332 RESID 95 (S): H 8.483 8.483 7.863 0.620 RESID 96 (I): N 128.288 128.288 120.714 7.574 RESID 96 (I): HA 3.993 3.993 3.990 0.003 RESID 96 (I): C 175.868 175.868 176.685 -0.817 RESID 96 (I): CA 61.362 61.362 62.503 -1.141 RESID 96 (I): CB 38.613 38.613 38.842 -0.229 RESID 96 (I): H 8.869 8.869 8.282 0.587 RESID 97 (G): N 115.495 115.495 116.238 -0.743 RESID 97 (G): C 173.022 173.022 173.961 -0.939 RESID 97 (G): CA 44.870 44.870 45.179 -0.309 RESID 97 (G): H 8.272 8.272 8.560 -0.288 RESID 98 (N): N 120.819 120.819 120.220 0.599 RESID 98 (N): HA 4.648 4.648 4.883 -0.235 RESID 98 (N): C 174.809 174.809 174.397 0.412 RESID 98 (N): CA 53.426 53.426 52.651 0.775 RESID 98 (N): CB 38.665 38.665 39.162 -0.497 RESID 98 (N): H 8.420 8.420 8.380 0.040 RESID 99 (V): N 122.960 122.960 123.984 -1.024 RESID 99 (V): HA 4.174 4.174 4.275 -0.101 RESID 99 (V): C 174.500 174.500 175.613 -1.113 RESID 99 (V): CA 61.368 61.368 61.874 -0.506 RESID 99 (V): CB 33.406 33.406 32.839 0.567 RESID 99 (V): H 8.292 8.292 8.390 -0.098 RESID 100 (S): N 120.723 120.723 119.811 0.912 RESID 100 (S): HA 4.756 4.756 4.670 0.086 RESID 100 (S): C 174.235 174.235 174.807 -0.572 RESID 100 (S): CA 56.687 56.687 57.640 -0.953 RESID 100 (S): CB 64.904 64.904 64.015 0.889 RESID 100 (S): H 8.644 8.644 8.534 0.110 RESID 101 (S): N 117.236 117.236 119.783 -2.547 RESID 101 (S): HA 4.130 4.130 4.461 -0.331 RESID 101 (S): CA 59.000 59.000 58.463 0.537 RESID 101 (S): CB 63.104 63.104 63.496 -0.392 RESID 102 (V): N 124.874 124.874 120.956 3.918 RESID 102 (V): HA 3.821 3.821 4.137 -0.316 RESID 102 (V): C 177.545 177.545 175.778 1.767 RESID 102 (V): CA 64.582 64.582 61.850 2.732 RESID 102 (V): CB 31.480 31.480 32.657 -1.177 RESID 102 (V): H 8.090 8.090 7.336 0.754 RESID 103 (G): N 114.589 114.589 115.071 -0.482 RESID 103 (G): C 176.387 176.387 175.636 0.751 RESID 103 (G): CA 45.686 45.686 45.020 0.666 RESID 103 (G): H 9.051 9.051 8.592 0.459 RESID 104 (V): N 121.976 121.976 121.617 0.359 RESID 104 (V): HA 3.348 3.348 3.669 -0.321 RESID 104 (V): C 176.045 176.045 176.900 -0.855 RESID 104 (V): CA 65.889 65.889 64.036 1.853 RESID 104 (V): CB 31.265 31.265 31.166 0.099 RESID 104 (V): H 7.753 7.753 8.256 -0.503 RESID 105 (D): N 117.868 117.868 119.275 -1.407 RESID 105 (D): HA 4.151 4.151 4.406 -0.255 RESID 105 (D): C 178.406 178.406 178.229 0.177 RESID 105 (D): CA 56.710 56.710 57.320 -0.610 RESID 105 (D): CB 38.652 38.652 40.868 -2.216 RESID 105 (D): H 8.719 8.719 8.648 0.071 RESID 106 (S): N 117.500 117.500 113.425 4.075 RESID 106 (S): HA 4.306 4.306 4.403 -0.097 RESID 106 (S): C 176.784 176.784 176.812 -0.028 RESID 106 (S): CA 61.523 61.523 61.141 0.382 RESID 106 (S): CB 62.480 62.480 63.293 -0.813 RESID 106 (S): H 7.685 7.685 7.685 -0.000 RESID 107 (T): N 121.741 121.741 120.543 1.198 RESID 107 (T): HA 4.373 4.373 4.042 0.332 RESID 107 (T): C 176.227 176.227 176.733 -0.506 RESID 107 (T): CA 66.648 66.648 65.984 0.664 RESID 107 (T): CB 66.884 66.884 68.683 -1.799 RESID 107 (T): H 8.024 8.024 7.470 0.554 RESID 108 (L): N 122.175 122.175 121.185 0.990 RESID 108 (L): HA 3.916 3.916 3.998 -0.082 RESID 108 (L): C 178.560 178.560 178.001 0.559 RESID 108 (L): CA 59.169 59.169 57.593 1.576 RESID 108 (L): CB 41.029 41.029 41.331 -0.302 RESID 108 (L): H 8.475 8.475 8.012 0.463 RESID 109 (N): N 116.499 116.499 117.054 -0.555 RESID 109 (N): HA 4.486 4.486 4.719 -0.233 RESID 109 (N): C 177.181 177.181 177.229 -0.048 RESID 109 (N): CA 56.499 56.499 55.345 1.154 RESID 109 (N): CB 38.985 38.985 38.846 0.139 RESID 109 (N): H 7.567 7.567 7.584 -0.017 RESID 110 (V): N 121.382 121.382 120.108 1.274 RESID 110 (V): HA 3.877 3.877 3.833 0.044 RESID 110 (V): C 180.116 180.116 177.717 2.399 RESID 110 (V): CA 66.236 66.236 66.209 0.027 RESID 110 (V): CB 31.560 31.560 31.792 -0.232 RESID 110 (V): H 7.978 7.978 7.587 0.391 RESID 111 (V): N 123.748 123.748 120.632 3.116 RESID 111 (V): HA 3.358 3.358 3.848 -0.490 RESID 111 (V): C 177.424 177.424 177.602 -0.178 RESID 111 (V): CA 68.182 68.182 64.983 3.199 RESID 111 (V): CB 31.106 31.106 31.309 -0.203 RESID 111 (V): H 8.228 8.228 7.471 0.757 RESID 112 (Q): N 120.331 120.331 118.615 1.716 RESID 112 (Q): HA 3.598 3.598 3.944 -0.346 RESID 112 (Q): C 178.329 178.329 178.076 0.253 RESID 112 (Q): CA 60.309 60.309 59.365 0.944 RESID 112 (Q): CB 30.141 30.141 28.245 1.896 RESID 112 (Q): H 8.719 8.719 7.736 0.983 RESID 113 (D): N 117.931 117.931 117.680 0.251 RESID 113 (D): HA 4.350 4.350 4.455 -0.105 RESID 113 (D): C 178.406 178.406 177.518 0.888 RESID 113 (D): CA 57.029 57.029 56.533 0.496 RESID 113 (D): CB 41.294 41.294 40.928 0.366 RESID 113 (D): H 8.410 8.410 7.822 0.588 RESID 114 (S): N 113.798 113.798 113.779 0.019 RESID 114 (S): HA 4.310 4.310 4.397 -0.087 RESID 114 (S): C 175.416 175.416 175.818 -0.402 RESID 114 (S): CA 61.981 61.981 60.504 1.477 RESID 114 (S): CB 63.618 63.618 64.309 -0.691 RESID 114 (S): H 7.973 7.973 7.536 0.437 RESID 115 (V): N 115.306 115.306 121.653 -6.347 RESID 115 (V): HA 4.207 4.207 4.413 -0.206 RESID 115 (V): C 177.325 177.325 177.137 0.188 RESID 115 (V): CA 63.264 63.264 62.510 0.754 RESID 115 (V): CB 32.367 32.367 32.750 -0.383 RESID 115 (V): H 8.090 8.090 7.690 0.400 RESID 116 (G): N 107.952 107.952 109.146 -1.194 RESID 116 (G): C 175.129 175.129 174.815 0.314 RESID 116 (G): CA 47.830 47.830 47.760 0.070 RESID 116 (G): H 7.991 7.991 8.005 -0.014 RESID 117 (Q): N 116.191 116.191 117.994 -1.803 RESID 117 (Q): HA 4.053 4.053 3.942 0.111 RESID 117 (Q): C 176.056 176.056 176.264 -0.208 RESID 117 (Q): CA 57.056 57.056 57.451 -0.395 RESID 117 (Q): CB 28.492 28.492 27.621 0.871 RESID 117 (Q): H 7.721 7.721 8.110 -0.389 RESID 118 (Y): N 116.504 116.504 118.885 -2.381 RESID 118 (Y): HA 4.226 4.226 4.374 -0.148 RESID 118 (Y): C 174.919 174.919 177.654 -2.735 RESID 118 (Y): CA 58.651 58.651 59.489 -0.838 RESID 118 (Y): CB 38.991 38.991 39.621 -0.630 RESID 118 (Y): H 7.685 7.685 7.846 -0.161 RESID 119 (V): N 115.145 115.145 117.738 -2.593 RESID 119 (V): HA 4.194 4.194 3.910 0.284 RESID 119 (V): C 174.666 174.666 177.466 -2.800 RESID 119 (V): CA 61.962 61.962 63.885 -1.923 RESID 119 (V): CB 32.617 32.617 31.834 0.783 RESID 119 (V): H 7.132 7.132 7.700 -0.568 N HA C CA CB H RESID -2 (N): -4.365 ----- 0.795 0.494 ----- 0.068 RESID 2 (T): -2.271 -0.507 1.412 0.136 -0.105 0.043 RESID 3 (S): 1.672 ----- 1.735 0.461 ----- -0.208 RESID 5 (G): -3.807 ----- 0.634 -0.024 ----- -0.476 RESID 6 (Y): 1.048 -0.341 1.279 0.959 0.791 0.681 RESID 7 (G): 2.288 ----- 0.675 0.502 ----- -0.095 RESID 8 (Y): 2.376 -0.501 1.105 2.630 -0.990 0.497 RESID 9 (G): 2.745 ----- 0.931 0.392 ----- -0.199 RESID 10 (T): -3.212 -0.354 0.178 1.056 -0.439 -0.290 RESID 11 (S): -4.944 0.038 0.054 -1.045 0.211 -0.413 RESID 12 (A): -1.566 -0.360 -0.143 0.817 -1.434 -0.120 RESID 13 (A): -3.646 0.078 -0.306 -0.956 0.513 -0.777 RESID 14 (A): 3.199 0.039 -0.186 0.432 0.353 0.543 RESID 15 (G): -0.443 ----- 0.275 0.185 ----- 0.410 RESID 16 (A): -0.097 -0.328 2.513 1.284 -2.764 0.256 RESID 17 (G): 0.618 ----- -0.104 0.226 ----- -0.189 RESID 18 (V): -2.042 -0.052 -0.049 0.306 0.802 0.343 RESID 19 (A): 7.187 0.409 0.564 -0.825 2.079 0.014 RESID 20 (A): 4.030 0.055 1.255 0.815 -0.151 -0.014 RESID 21 (G): 3.911 ----- 1.255 0.147 ----- -0.103 RESID 22 (S): 0.576 -0.352 2.652 0.776 -0.324 0.074 RESID 23 (Y): 2.191 -0.818 1.298 1.712 -0.868 1.117 RESID 24 (A): -5.167 -0.869 1.715 3.865 -2.224 -0.949 RESID 25 (G): -2.471 ----- -0.283 0.210 ----- 0.632 RESID 26 (A): -1.577 -0.156 -1.820 -0.624 0.742 -0.765 RESID 27 (V): -2.109 -0.352 1.347 0.378 1.216 -0.550 RESID 28 (N): 0.648 -0.176 -0.334 0.251 0.422 0.499 RESID 29 (R): -3.041 -0.074 -0.911 0.549 0.222 -0.042 RESID 30 (L): 2.319 -0.244 -2.441 0.871 -0.943 -0.060 RESID 31 (S): -5.968 -0.023 0.646 -1.195 0.302 -0.619 RESID 32 (S): 1.581 -0.356 -0.022 1.556 1.528 0.358 RESID 33 (A): -0.025 0.030 1.141 -0.053 -0.666 0.133 RESID 34 (E): -1.152 0.006 0.006 1.090 -0.165 1.049 RESID 35 (A): 1.843 -0.203 -0.409 0.504 1.182 -0.485 RESID 36 (A): -1.766 -0.190 0.830 0.501 -1.137 -0.298 RESID 37 (S): 0.612 -0.035 0.376 -0.570 -0.425 0.051 RESID 38 (R): 1.996 -0.119 0.974 1.603 1.391 0.231 RESID 39 (V): 0.626 -0.313 0.936 1.424 -0.126 0.047 RESID 40 (S): 0.006 0.083 0.346 1.298 0.109 0.569 RESID 41 (S): 0.919 -0.106 -0.561 1.383 0.575 0.397 RESID 42 (N): -1.958 0.118 -2.559 0.841 2.067 -0.148 RESID 43 (I): -0.844 -0.122 -0.122 -0.150 0.171 -1.337 RESID 44 (A): 0.558 0.079 1.699 0.656 -0.600 0.212 RESID 45 (A): -0.626 -0.160 0.425 0.285 -0.067 0.222 RESID 46 (I): -2.330 -0.139 -0.840 -1.383 -0.108 -0.343 RESID 47 (A): -0.991 -0.241 0.238 0.697 0.630 -0.174 RESID 48 (S): -3.245 -0.236 1.345 0.925 -0.266 0.272 RESID 49 (G): 0.258 ----- -0.168 -0.179 ----- 0.421 RESID 50 (G): 2.146 ----- 0.931 -0.014 ----- -0.011 RESID 51 (A): 3.490 -0.621 0.773 2.519 -1.627 1.745 RESID 52 (S): -5.024 -0.017 -0.175 -0.319 -0.028 -0.535 RESID 53 (A): 0.746 0.013 -1.068 -0.676 1.103 -0.371 RESID 54 (L): -3.090 -0.182 -1.593 -0.120 0.113 -0.298 RESID 55 (P): ----- -0.142 ----- 1.782 -0.005 ----- RESID 56 (S): 1.013 -0.230 0.815 0.295 -1.211 0.426 RESID 57 (V): 0.740 -0.363 -0.060 1.171 -0.219 0.077 RESID 58 (I): -1.647 -0.011 -1.930 -1.153 -0.304 0.543 RESID 59 (S): 1.673 -0.215 1.275 1.044 -0.191 -1.260 RESID 60 (N): 0.004 -0.307 0.871 1.200 0.231 0.432 RESID 61 (I): -0.852 -0.117 -0.718 0.724 0.980 0.156 RESID 62 (Y): -0.077 -0.364 -0.684 1.128 0.257 0.834 RESID 63 (S): -3.244 -0.141 0.282 0.198 0.128 0.511 RESID 64 (G): 0.711 ----- 0.110 0.572 ----- 0.030 RESID 65 (V): 3.162 -0.473 2.470 1.149 -0.255 1.157 RESID 66 (V): 1.645 0.159 1.690 0.360 0.541 0.583 RESID 67 (A): 1.751 -0.072 0.188 0.291 -0.099 -0.021 RESID 68 (S): -2.459 0.060 -0.887 0.893 0.008 0.230 RESID 69 (G): -0.846 ----- 0.604 0.402 ----- 0.373 RESID 70 (V): 0.968 -0.359 -0.453 1.647 -1.411 -0.798 RESID 71 (S): -0.494 -0.001 -0.083 -0.452 0.562 0.028 RESID 72 (S): -0.689 0.114 -0.151 -1.059 -0.516 0.055 RESID 73 (N): 0.384 0.276 -0.644 0.729 -0.225 -0.170 RESID 74 (E): 0.327 0.104 -0.880 -0.287 2.098 -0.523 RESID 75 (A): -1.662 -0.336 -1.180 0.116 0.554 -0.032 RESID 76 (L): -2.492 -0.062 -0.606 0.250 -1.278 0.739 RESID 77 (I): -2.385 -0.147 -1.397 -0.371 0.099 0.283 RESID 78 (Q): -0.144 -0.257 -0.477 1.284 0.113 -0.591 RESID 79 (A): -3.347 -0.159 -0.614 -0.278 -0.372 1.117 RESID 80 (L): -2.472 -0.123 -0.427 0.452 0.857 0.429 RESID 81 (L): -0.461 0.058 0.634 -0.513 1.309 -0.388 RESID 82 (E): 5.789 -0.553 -0.290 2.610 0.261 0.501 RESID 83 (L): 0.855 -0.428 -0.295 0.750 -0.339 0.935 RESID 84 (L): -0.289 -0.404 -0.416 1.491 1.300 0.312 RESID 85 (S): 0.621 -0.303 -1.010 3.236 -1.521 -0.073 RESID 86 (A): -2.139 -0.435 -0.629 0.282 -1.499 0.634 RESID 87 (L): 0.201 -0.369 0.362 0.511 2.114 0.528 RESID 88 (V): -0.483 -0.433 0.531 1.627 0.083 0.994 RESID 89 (H): 0.799 -0.257 1.610 1.131 1.568 1.053 RESID 90 (V): 1.033 -0.382 0.008 1.414 0.341 0.298 RESID 91 (L): -1.247 -0.259 0.417 0.230 1.722 0.807 RESID 92 (S): 0.443 0.095 -1.149 0.517 0.268 0.219 RESID 93 (S): 0.197 0.092 -1.103 -0.816 0.432 -0.042 RESID 94 (A): 0.229 0.245 -1.589 -1.558 2.281 0.209 RESID 95 (S): 2.510 0.660 0.054 -1.548 2.332 0.620 RESID 96 (I): 7.574 0.003 -0.817 -1.141 -0.229 0.587 RESID 97 (G): -0.743 ----- -0.939 -0.309 ----- -0.288 RESID 98 (N): 0.599 -0.235 0.412 0.775 -0.497 0.040 RESID 99 (V): -1.024 -0.101 -1.113 -0.506 0.567 -0.098 RESID 100 (S): 0.912 0.086 -0.572 -0.953 0.889 0.110 RESID 101 (S): -2.547 -0.331 ----- 0.537 -0.392 ----- RESID 102 (V): 3.918 -0.316 1.767 2.732 -1.177 0.754 RESID 103 (G): -0.482 ----- 0.751 0.666 ----- 0.459 RESID 104 (V): 0.359 -0.321 -0.855 1.853 0.099 -0.503 RESID 105 (D): -1.407 -0.255 0.177 -0.610 -2.216 0.071 RESID 106 (S): 4.075 -0.097 -0.028 0.382 -0.813 -0.000 RESID 107 (T): 1.198 0.332 -0.506 0.664 -1.799 0.554 RESID 108 (L): 0.990 -0.082 0.559 1.576 -0.302 0.463 RESID 109 (N): -0.555 -0.233 -0.048 1.154 0.139 -0.017 RESID 110 (V): 1.274 0.044 2.399 0.027 -0.232 0.391 RESID 111 (V): 3.116 -0.490 -0.178 3.199 -0.203 0.757 RESID 112 (Q): 1.716 -0.346 0.253 0.944 1.896 0.983 RESID 113 (D): 0.251 -0.105 0.888 0.496 0.366 0.588 RESID 114 (S): 0.019 -0.087 -0.402 1.477 -0.691 0.437 RESID 115 (V): -6.347 -0.206 0.188 0.754 -0.383 0.400 RESID 116 (G): -1.194 ----- 0.314 0.070 ----- -0.014 RESID 117 (Q): -1.803 0.111 -0.208 -0.395 0.871 -0.389 RESID 118 (Y): -2.381 -0.148 -2.735 -0.838 -0.630 -0.161 RESID 119 (V): -2.593 0.284 -2.800 -1.923 0.783 -0.568 DATA CS_STAT_INFO N RMS: 2.439 ppm Count: 117 Average Difference: 0.134 +/- 2.445 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 130 Average Difference: 0.124 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 1.064 ppm Count: 116 Average Difference: -0.078 +/- 1.066 ppm DATA CS_STAT_INFO CA RMS: 1.136 ppm Count: 118 Average Difference: -0.497 +/- 1.025 ppm DATA CS_STAT_INFO CB RMS: 1.001 ppm Count: 103 Average Difference: -0.079 +/- 1.002 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 116 Average Difference: -0.145 +/- 0.519 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID -4 (S): CB 63.876 63.876 63.971 -0.095 RESID -2 (N): N 118.808 118.808 117.530 1.278 RESID -2 (N): C 175.184 175.184 174.172 1.012 RESID -2 (N): CA 53.399 53.399 53.195 0.204 RESID -2 (N): H 8.307 8.307 8.461 -0.154 RESID 2 (T): N 116.876 116.876 115.366 1.510 RESID 2 (T): HA 4.348 4.348 4.763 -0.415 RESID 2 (T): C 174.600 174.600 174.406 0.194 RESID 2 (T): CA 61.785 61.785 61.852 -0.067 RESID 2 (T): CB 69.800 69.800 70.075 -0.275 RESID 2 (T): H 8.176 8.176 8.293 -0.117 RESID 3 (S): N 117.968 117.968 116.939 1.029 RESID 3 (S): C 174.732 174.732 173.985 0.747 RESID 3 (S): CA 58.585 58.585 57.905 0.680 RESID 3 (S): H 8.248 8.248 8.578 -0.330 RESID 5 (G): N 108.381 108.381 112.047 -3.666 RESID 5 (G): C 173.728 173.728 173.686 0.042 RESID 5 (G): CA 45.215 45.215 44.892 0.323 RESID 5 (G): H 8.134 8.134 8.513 -0.379 RESID 6 (Y): N 120.011 120.011 121.022 -1.011 RESID 6 (Y): HA 4.464 4.464 5.051 -0.587 RESID 6 (Y): C 176.232 176.232 174.699 1.533 RESID 6 (Y): CA 58.175 58.175 56.420 1.755 RESID 6 (Y): CB 38.764 38.764 39.363 -0.599 RESID 6 (Y): H 8.096 8.096 7.985 0.111 RESID 7 (G): N 110.530 110.530 109.509 1.021 RESID 7 (G): C 173.772 173.772 172.687 1.085 RESID 7 (G): CA 45.222 45.222 44.882 0.340 RESID 7 (G): H 8.283 8.283 8.676 -0.393 RESID 8 (Y): N 120.132 120.132 120.989 -0.857 RESID 8 (Y): HA 4.483 4.483 4.622 -0.139 RESID 8 (Y): C 176.420 176.420 175.677 0.743 RESID 8 (Y): CA 58.334 58.334 56.307 2.027 RESID 8 (Y): CB 38.745 38.745 38.182 0.563 RESID 8 (Y): H 7.987 7.987 8.053 -0.066 RESID 9 (G): N 110.831 110.831 112.631 -1.800 RESID 9 (G): C 174.335 174.335 174.376 -0.041 RESID 9 (G): CA 45.449 45.449 45.159 0.290 RESID 9 (G): H 8.400 8.400 8.516 -0.116 RESID 10 (T): N 113.216 113.216 117.344 -4.128 RESID 10 (T): HA 4.366 4.366 4.556 -0.190 RESID 10 (T): C 174.721 174.721 174.825 -0.104 RESID 10 (T): CA 61.829 61.829 61.197 0.632 RESID 10 (T): CB 69.881 69.881 69.913 -0.032 RESID 10 (T): H 8.012 8.012 8.099 -0.087 RESID 11 (S): N 117.904 117.904 123.946 -6.042 RESID 11 (S): HA 4.414 4.414 4.643 -0.229 RESID 11 (S): C 174.335 174.335 173.852 0.483 RESID 11 (S): CA 58.363 58.363 58.253 0.110 RESID 11 (S): CB 63.911 63.911 63.855 0.056 RESID 11 (S): H 8.342 8.342 8.701 -0.359 RESID 12 (A): N 126.003 126.003 128.881 -2.878 RESID 12 (A): HA 4.238 4.238 4.593 -0.355 RESID 12 (A): C 177.468 177.468 176.085 1.383 RESID 12 (A): CA 52.772 52.772 52.308 0.464 RESID 12 (A): CB 19.088 19.088 19.785 -0.697 RESID 12 (A): H 8.274 8.274 8.475 -0.201 RESID 13 (A): N 122.954 122.954 124.483 -1.529 RESID 13 (A): HA 4.225 4.225 4.716 -0.491 RESID 13 (A): C 178.207 178.207 176.682 1.525 RESID 13 (A): CA 52.579 52.579 52.133 0.446 RESID 13 (A): CB 19.291 19.291 20.261 -0.970 RESID 13 (A): H 8.121 8.121 8.426 -0.305 RESID 14 (A): N 123.733 123.733 124.452 -0.719 RESID 14 (A): HA 4.257 4.257 4.945 -0.688 RESID 14 (A): C 178.227 178.227 176.663 1.564 RESID 14 (A): CA 52.749 52.749 51.409 1.340 RESID 14 (A): CB 19.276 19.276 20.177 -0.901 RESID 14 (A): H 8.262 8.262 8.502 -0.240 RESID 15 (G): N 108.014 108.014 107.558 0.456 RESID 15 (G): C 173.849 173.849 172.479 1.370 RESID 15 (G): CA 45.311 45.311 46.123 -0.812 RESID 15 (G): H 8.239 8.239 8.253 -0.014 RESID 16 (A): N 123.529 123.529 124.418 -0.889 RESID 16 (A): HA 4.298 4.298 4.779 -0.481 RESID 16 (A): C 178.108 178.108 175.933 2.175 RESID 16 (A): CA 52.711 52.711 51.648 1.063 RESID 16 (A): CB 19.316 19.316 22.192 -2.876 RESID 16 (A): H 8.102 8.102 8.182 -0.080 RESID 17 (G): N 108.099 108.099 108.092 0.007 RESID 17 (G): C 174.081 174.081 174.039 0.042 RESID 17 (G): CA 45.235 45.235 45.211 0.024 RESID 17 (G): H 8.356 8.356 8.692 -0.336 RESID 18 (V): N 119.220 119.220 121.392 -2.172 RESID 18 (V): HA 4.067 4.067 4.345 -0.278 RESID 18 (V): C 175.946 175.946 175.449 0.497 RESID 18 (V): CA 62.283 62.283 60.508 1.775 RESID 18 (V): CB 32.764 32.764 32.557 0.207 RESID 18 (V): H 7.899 7.899 7.877 0.022 RESID 19 (A): N 127.804 127.804 120.565 7.239 RESID 19 (A): HA 4.287 4.287 3.262 1.025 RESID 19 (A): C 177.303 177.303 175.374 1.929 RESID 19 (A): CA 52.460 52.460 52.997 -0.537 RESID 19 (A): CB 19.299 19.299 17.195 2.103 RESID 19 (A): H 8.377 8.377 7.733 0.644 RESID 20 (A): N 123.602 123.602 119.644 3.958 RESID 20 (A): HA 4.279 4.279 4.663 -0.384 RESID 20 (A): C 178.086 178.086 177.953 0.133 RESID 20 (A): CA 52.752 52.752 51.473 1.279 RESID 20 (A): CB 19.315 19.315 20.300 -0.985 RESID 20 (A): H 8.261 8.261 7.688 0.573 RESID 21 (G): N 108.033 108.033 115.069 -7.036 RESID 21 (G): C 174.213 174.213 174.885 -0.672 RESID 21 (G): CA 45.291 45.291 46.433 -1.142 RESID 21 (G): H 8.323 8.323 9.069 -0.746 RESID 22 (S): N 115.596 115.596 118.603 -3.007 RESID 22 (S): HA 4.369 4.369 4.659 -0.290 RESID 22 (S): C 175.328 175.328 173.476 1.852 RESID 22 (S): CA 58.686 58.686 57.811 0.875 RESID 22 (S): CB 63.915 63.915 64.109 -0.194 RESID 22 (S): H 8.118 8.118 8.232 -0.114 RESID 23 (Y): N 121.490 121.490 120.874 0.616 RESID 23 (Y): HA 4.769 4.769 4.584 0.185 RESID 23 (Y): C 175.890 175.890 176.794 -0.904 RESID 23 (Y): CA 57.724 57.724 58.345 -0.621 RESID 23 (Y): CB 37.863 37.863 37.717 0.146 RESID 23 (Y): H 8.620 8.620 7.360 1.260 RESID 24 (A): N 121.940 121.940 119.551 2.389 RESID 24 (A): HA 3.881 3.881 3.982 -0.101 RESID 24 (A): C 179.366 179.366 179.672 -0.306 RESID 24 (A): CA 55.393 55.393 52.830 2.563 RESID 24 (A): CB 18.540 18.540 16.988 1.552 RESID 24 (A): H 8.127 8.127 8.716 -0.589 RESID 25 (G): N 106.527 106.527 107.860 -1.333 RESID 25 (G): C 175.074 175.074 175.412 -0.338 RESID 25 (G): CA 47.197 47.197 46.593 0.604 RESID 25 (G): H 8.647 8.647 8.313 0.334 RESID 26 (A): N 122.752 122.752 124.381 -1.629 RESID 26 (A): HA 4.027 4.027 4.084 -0.057 RESID 26 (A): C 177.490 177.490 178.790 -1.300 RESID 26 (A): CA 54.536 54.536 55.129 -0.593 RESID 26 (A): CB 18.976 18.976 18.387 0.589 RESID 26 (A): H 7.552 7.552 8.738 -1.186 RESID 27 (V): N 113.110 113.110 114.990 -1.880 RESID 27 (V): HA 3.461 3.461 3.862 -0.401 RESID 27 (V): C 179.366 179.366 178.138 1.228 RESID 27 (V): CA 65.563 65.563 64.893 0.670 RESID 27 (V): CB 32.095 32.095 31.019 1.076 RESID 27 (V): H 7.283 7.283 7.863 -0.580 RESID 28 (N): N 119.671 119.671 120.221 -0.550 RESID 28 (N): HA 4.355 4.355 4.476 -0.121 RESID 28 (N): C 177.667 177.667 177.998 -0.331 RESID 28 (N): CA 56.091 56.091 56.098 -0.007 RESID 28 (N): CB 38.320 38.320 37.898 0.423 RESID 28 (N): H 8.374 8.374 8.194 0.180 RESID 29 (R): N 116.957 116.957 118.667 -1.710 RESID 29 (R): HA 4.118 4.118 4.221 -0.103 RESID 29 (R): C 177.457 177.457 177.121 0.336 RESID 29 (R): CA 58.695 58.695 57.211 1.484 RESID 29 (R): CB 30.137 30.137 29.884 0.252 RESID 29 (R): H 7.860 7.860 7.580 0.280 RESID 30 (L): N 121.060 121.060 119.101 1.959 RESID 30 (L): HA 3.954 3.954 4.199 -0.245 RESID 30 (L): C 174.975 174.975 178.235 -3.260 RESID 30 (L): CA 57.222 57.222 56.951 0.271 RESID 30 (L): CB 40.958 40.958 41.937 -0.979 RESID 30 (L): H 7.524 7.524 7.876 -0.352 RESID 31 (S): N 106.764 106.764 113.847 -7.083 RESID 31 (S): HA 4.523 4.523 4.479 0.044 RESID 31 (S): C 174.666 174.666 173.742 0.924 RESID 31 (S): CA 57.680 57.680 58.326 -0.646 RESID 31 (S): CB 63.290 63.290 61.372 1.918 RESID 31 (S): H 7.046 7.046 7.959 -0.913 RESID 32 (S): N 117.235 117.235 117.390 -0.155 RESID 32 (S): HA 4.383 4.383 4.691 -0.308 RESID 32 (S): C 174.677 174.677 174.085 0.592 RESID 32 (S): CA 58.027 58.027 57.396 0.631 RESID 32 (S): CB 66.069 66.069 64.711 1.358 RESID 32 (S): H 7.721 7.721 7.958 -0.237 RESID 33 (A): N 126.048 126.048 124.545 1.503 RESID 33 (A): HA 4.098 4.098 4.195 -0.097 RESID 33 (A): C 180.822 180.822 179.531 1.291 RESID 33 (A): CA 54.741 54.741 54.609 0.132 RESID 33 (A): CB 18.029 18.029 18.771 -0.742 RESID 33 (A): H 8.980 8.980 8.769 0.211 RESID 34 (E): N 117.978 117.978 119.743 -1.765 RESID 34 (E): HA 3.935 3.935 3.923 0.012 RESID 34 (E): C 178.560 178.560 178.616 -0.056 RESID 34 (E): CA 60.374 60.374 58.980 1.394 RESID 34 (E): CB 28.813 28.813 29.340 -0.527 RESID 34 (E): H 8.993 8.993 7.927 1.066 RESID 35 (A): N 123.748 123.748 122.072 1.676 RESID 35 (A): HA 4.051 4.051 4.333 -0.282 RESID 35 (A): C 179.101 179.101 179.691 -0.590 RESID 35 (A): CA 55.419 55.419 54.924 0.495 RESID 35 (A): CB 19.284 19.284 18.339 0.945 RESID 35 (A): H 7.443 7.443 8.278 -0.835 RESID 36 (A): N 118.503 118.503 119.887 -1.384 RESID 36 (A): HA 3.755 3.755 3.883 -0.128 RESID 36 (A): C 180.745 180.745 179.295 1.450 RESID 36 (A): CA 55.541 55.541 55.275 0.266 RESID 36 (A): CB 17.026 17.026 18.081 -1.055 RESID 36 (A): H 7.484 7.484 7.952 -0.468 RESID 37 (S): N 114.688 114.688 113.524 1.164 RESID 37 (S): HA 4.170 4.170 4.307 -0.137 RESID 37 (S): C 177.214 177.214 176.866 0.348 RESID 37 (S): CA 61.628 61.628 60.712 0.916 RESID 37 (S): CB 62.653 62.653 63.007 -0.354 RESID 37 (S): H 8.178 8.178 7.650 0.528 RESID 38 (R): N 123.817 123.817 121.527 2.290 RESID 38 (R): HA 4.004 4.004 4.129 -0.125 RESID 38 (R): C 179.564 179.564 178.754 0.810 RESID 38 (R): CA 60.657 60.657 59.168 1.489 RESID 38 (R): CB 31.813 31.813 30.565 1.248 RESID 38 (R): H 7.882 7.882 8.166 -0.284 RESID 39 (V): N 120.446 120.446 119.845 0.601 RESID 39 (V): HA 3.329 3.329 3.654 -0.325 RESID 39 (V): C 178.505 178.505 177.273 1.232 RESID 39 (V): CA 68.194 68.194 66.647 1.546 RESID 39 (V): CB 31.570 31.570 31.775 -0.205 RESID 39 (V): H 8.543 8.543 8.618 -0.075 RESID 40 (S): N 114.009 114.009 114.631 -0.622 RESID 40 (S): HA 4.080 4.080 4.052 0.028 RESID 40 (S): C 176.340 176.340 176.485 -0.145 RESID 40 (S): CA 62.940 62.940 61.173 1.767 RESID 40 (S): CB 62.953 62.953 62.440 0.513 RESID 40 (S): H 8.602 8.602 7.954 0.648 RESID 41 (S): N 114.648 114.648 115.378 -0.730 RESID 41 (S): HA 4.333 4.333 4.420 -0.087 RESID 41 (S): C 174.390 174.390 175.639 -1.249 RESID 41 (S): CA 60.828 60.828 59.868 0.960 RESID 41 (S): CB 63.563 63.563 63.382 0.181 RESID 41 (S): H 8.003 8.003 7.720 0.283 RESID 42 (N): N 117.849 117.849 118.900 -1.051 RESID 42 (N): HA 4.964 4.964 4.757 0.207 RESID 42 (N): C 174.677 174.677 176.874 -2.197 RESID 42 (N): CA 55.363 55.363 54.481 0.882 RESID 42 (N): CB 42.266 42.266 40.393 1.873 RESID 42 (N): H 7.600 7.600 7.821 -0.221 RESID 43 (I): N 116.952 116.952 118.036 -1.084 RESID 43 (I): HA 3.671 3.671 3.806 -0.135 RESID 43 (I): C 176.773 176.773 176.823 -0.050 RESID 43 (I): CA 65.227 65.227 65.445 -0.218 RESID 43 (I): CB 37.410 37.410 37.248 0.162 RESID 43 (I): H 7.336 7.336 8.734 -1.398 RESID 44 (A): N 122.396 122.396 121.882 0.514 RESID 44 (A): HA 4.036 4.036 4.051 -0.015 RESID 44 (A): C 180.304 180.304 178.502 1.802 RESID 44 (A): CA 55.388 55.388 54.524 0.864 RESID 44 (A): CB 17.488 17.488 18.159 -0.671 RESID 44 (A): H 8.617 8.617 8.255 0.362 RESID 45 (A): N 120.804 120.804 120.907 -0.103 RESID 45 (A): HA 4.053 4.053 4.229 -0.176 RESID 45 (A): C 180.591 180.591 179.810 0.781 RESID 45 (A): CA 54.752 54.752 53.847 0.905 RESID 45 (A): CB 18.617 18.617 19.514 -0.897 RESID 45 (A): H 7.913 7.913 7.520 0.393 RESID 46 (I): N 117.637 117.637 120.070 -2.433 RESID 46 (I): HA 3.628 3.628 3.768 -0.140 RESID 46 (I): C 177.612 177.612 178.474 -0.862 RESID 46 (I): CA 63.279 63.279 64.653 -1.374 RESID 46 (I): CB 37.660 37.660 37.783 -0.123 RESID 46 (I): H 7.313 7.313 7.865 -0.552 RESID 47 (A): N 121.493 121.493 122.082 -0.589 RESID 47 (A): HA 3.944 3.944 4.154 -0.210 RESID 47 (A): C 178.538 178.538 178.346 0.192 RESID 47 (A): CA 55.387 55.387 54.450 0.937 RESID 47 (A): CB 18.979 18.979 18.329 0.649 RESID 47 (A): H 8.413 8.413 8.374 0.039 RESID 48 (S): N 109.024 109.024 112.785 -3.761 RESID 48 (S): HA 4.352 4.352 4.605 -0.253 RESID 48 (S): C 176.056 176.056 174.600 1.456 RESID 48 (S): CA 59.977 59.977 58.733 1.244 RESID 48 (S): CB 63.838 63.838 64.178 -0.340 RESID 48 (S): H 8.030 8.030 7.614 0.416 RESID 49 (G): N 108.121 108.121 107.772 0.349 RESID 49 (G): C 174.820 174.820 174.910 -0.090 RESID 49 (G): CA 45.193 45.193 45.360 -0.167 RESID 49 (G): H 8.048 8.048 7.543 0.505 RESID 50 (G): N 111.955 111.955 109.917 2.038 RESID 50 (G): C 174.975 174.975 174.299 0.676 RESID 50 (G): CA 46.182 46.182 46.288 -0.106 RESID 50 (G): H 8.409 8.409 8.307 0.102 RESID 51 (A): N 126.247 126.247 122.213 4.034 RESID 51 (A): HA 3.819 3.819 4.628 -0.809 RESID 51 (A): C 179.697 179.697 178.918 0.779 RESID 51 (A): CA 55.060 55.060 52.895 2.166 RESID 51 (A): CB 18.279 18.279 19.689 -1.410 RESID 51 (A): H 9.119 9.119 7.534 1.585 RESID 52 (S): N 111.975 111.975 116.736 -4.761 RESID 52 (S): HA 4.222 4.222 4.236 -0.014 RESID 52 (S): C 174.983 174.983 175.222 -0.239 RESID 52 (S): CA 60.814 60.814 60.399 0.415 RESID 52 (S): CB 62.977 62.977 63.012 -0.035 RESID 52 (S): H 8.231 8.231 8.645 -0.414 RESID 53 (A): N 122.484 122.484 121.626 0.858 RESID 53 (A): HA 4.402 4.402 4.463 -0.061 RESID 53 (A): C 177.391 177.391 178.295 -0.904 RESID 53 (A): CA 52.127 52.127 52.542 -0.416 RESID 53 (A): CB 19.946 19.946 18.737 1.209 RESID 53 (A): H 7.602 7.602 8.002 -0.400 RESID 54 (L): N 117.414 117.414 120.255 -2.841 RESID 54 (L): HA 3.879 3.879 4.127 -0.248 RESID 54 (L): C 174.434 174.434 176.095 -1.661 RESID 54 (L): CA 60.315 60.315 59.674 0.641 RESID 54 (L): CB 39.620 39.620 39.689 -0.069 RESID 54 (L): H 7.408 7.408 7.492 -0.084 RESID 55 (P): HA 4.191 4.191 4.289 -0.098 RESID 55 (P): CA 66.934 66.934 65.446 1.488 RESID 55 (P): CB 31.050 31.050 31.075 -0.025 RESID 56 (S): N 113.559 113.559 111.506 2.053 RESID 56 (S): HA 4.234 4.234 4.458 -0.224 RESID 56 (S): C 176.552 176.552 174.567 1.985 RESID 56 (S): CA 61.233 61.233 59.472 1.761 RESID 56 (S): CB 62.733 62.733 62.891 -0.158 RESID 56 (S): H 7.834 7.834 8.291 -0.457 RESID 57 (V): N 123.292 123.292 118.626 4.666 RESID 57 (V): HA 3.743 3.743 4.342 -0.599 RESID 57 (V): C 178.042 178.042 175.943 2.099 RESID 57 (V): CA 66.460 66.460 63.284 3.176 RESID 57 (V): CB 31.768 31.768 34.246 -2.478 RESID 57 (V): H 8.263 8.263 7.578 0.685 RESID 58 (I): N 118.510 118.510 120.670 -2.160 RESID 58 (I): HA 3.684 3.684 3.765 -0.081 RESID 58 (I): C 176.221 176.221 178.440 -2.219 RESID 58 (I): CA 65.082 65.082 65.783 -0.701 RESID 58 (I): CB 37.349 37.349 37.962 -0.613 RESID 58 (I): H 8.873 8.873 8.786 0.087 RESID 59 (S): N 114.238 114.238 114.200 0.038 RESID 59 (S): HA 4.305 4.305 4.533 -0.228 RESID 59 (S): C 177.534 177.534 176.180 1.354 RESID 59 (S): CA 61.586 61.586 60.446 1.140 RESID 59 (S): CB 62.951 62.951 63.235 -0.284 RESID 59 (S): H 7.388 7.388 8.319 -0.931 RESID 60 (N): N 120.810 120.810 120.803 0.007 RESID 60 (N): HA 4.360 4.360 4.634 -0.274 RESID 60 (N): C 178.616 178.616 177.673 0.943 RESID 60 (N): CA 56.715 56.715 55.782 0.933 RESID 60 (N): CB 38.996 38.996 38.488 0.508 RESID 60 (N): H 8.147 8.147 7.920 0.227 RESID 61 (I): N 121.116 121.116 121.042 0.074 RESID 61 (I): HA 3.521 3.521 3.664 -0.143 RESID 61 (I): C 176.972 176.972 177.694 -0.722 RESID 61 (I): CA 66.562 66.562 65.344 1.218 RESID 61 (I): CB 39.006 39.006 38.004 1.002 RESID 61 (I): H 8.642 8.642 7.565 1.077 RESID 62 (Y): N 119.953 119.953 120.228 -0.275 RESID 62 (Y): HA 3.623 3.623 3.985 -0.362 RESID 62 (Y): C 176.828 176.828 177.582 -0.754 RESID 62 (Y): CA 63.083 63.083 61.816 1.268 RESID 62 (Y): CB 38.975 38.975 38.264 0.711 RESID 62 (Y): H 9.192 9.192 7.892 1.300 RESID 63 (S): N 111.464 111.464 114.029 -2.565 RESID 63 (S): HA 4.035 4.035 4.198 -0.163 RESID 63 (S): C 177.325 177.325 176.938 0.387 RESID 63 (S): CA 62.027 62.027 62.305 -0.278 RESID 63 (S): CB 62.565 62.565 62.420 0.144 RESID 63 (S): H 8.320 8.320 7.807 0.513 RESID 64 (G): N 110.383 110.383 108.341 2.042 RESID 64 (G): C 175.581 175.581 175.741 -0.160 RESID 64 (G): CA 47.314 47.314 46.630 0.684 RESID 64 (G): H 7.724 7.724 7.448 0.276 RESID 65 (V): N 124.665 124.665 121.263 3.402 RESID 65 (V): HA 3.244 3.244 3.697 -0.453 RESID 65 (V): C 180.072 180.072 177.391 2.681 RESID 65 (V): CA 67.004 67.004 65.380 1.624 RESID 65 (V): CB 31.708 31.708 32.012 -0.304 RESID 65 (V): H 8.584 8.584 7.255 1.329 RESID 66 (V): N 120.803 120.803 119.525 1.278 RESID 66 (V): HA 3.723 3.723 3.577 0.146 RESID 66 (V): C 179.829 179.829 178.544 1.285 RESID 66 (V): CA 66.215 66.215 65.243 0.972 RESID 66 (V): CB 31.755 31.755 30.707 1.048 RESID 66 (V): H 8.305 8.305 7.770 0.535 RESID 67 (A): N 123.266 123.266 122.063 1.203 RESID 67 (A): HA 4.164 4.164 4.116 0.048 RESID 67 (A): C 178.560 178.560 178.890 -0.330 RESID 67 (A): CA 54.424 54.424 54.597 -0.173 RESID 67 (A): CB 18.011 18.011 18.142 -0.131 RESID 67 (A): H 7.979 7.979 7.973 0.006 RESID 68 (S): N 112.669 112.669 113.913 -1.244 RESID 68 (S): HA 4.436 4.436 4.352 0.084 RESID 68 (S): C 174.555 174.555 175.249 -0.694 RESID 68 (S): CA 59.634 59.634 58.940 0.694 RESID 68 (S): CB 63.943 63.943 63.824 0.119 RESID 68 (S): H 7.674 7.674 7.619 0.055 RESID 69 (G): N 109.146 109.146 108.741 0.405 RESID 69 (G): C 173.904 173.904 173.935 -0.031 RESID 69 (G): CA 45.231 45.231 44.681 0.550 RESID 69 (G): H 7.939 7.939 7.682 0.257 RESID 70 (V): N 119.926 119.926 119.648 0.278 RESID 70 (V): HA 3.910 3.910 4.214 -0.304 RESID 70 (V): C 174.997 174.997 175.950 -0.953 RESID 70 (V): CA 62.284 62.284 61.761 0.523 RESID 70 (V): CB 32.424 32.424 33.086 -0.662 RESID 70 (V): H 6.723 6.723 7.421 -0.698 RESID 71 (S): N 120.581 120.581 118.580 2.001 RESID 71 (S): HA 4.386 4.386 4.469 -0.083 RESID 71 (S): C 175.559 175.559 175.391 0.168 RESID 71 (S): CA 58.441 58.441 57.351 1.090 RESID 71 (S): CB 64.632 64.632 64.336 0.296 RESID 71 (S): H 8.577 8.577 8.331 0.246 RESID 72 (S): N 117.898 117.898 119.266 -1.368 RESID 72 (S): HA 4.083 4.083 4.083 0.000 RESID 72 (S): C 176.255 176.255 176.469 -0.214 RESID 72 (S): CA 61.586 61.586 61.708 -0.122 RESID 72 (S): CB 62.622 62.622 63.088 -0.466 RESID 72 (S): H 8.889 8.889 8.693 0.196 RESID 73 (N): N 118.976 118.976 119.037 -0.061 RESID 73 (N): HA 4.657 4.657 4.389 0.268 RESID 73 (N): C 176.506 176.506 177.338 -0.832 RESID 73 (N): CA 56.061 56.061 55.528 0.533 RESID 73 (N): CB 38.000 38.000 38.534 -0.534 RESID 73 (N): H 8.519 8.519 8.305 0.214 RESID 74 (E): N 118.543 118.543 119.113 -0.570 RESID 74 (E): HA 4.110 4.110 4.094 0.016 RESID 74 (E): C 176.994 176.994 177.926 -0.932 RESID 74 (E): CA 58.026 58.026 57.894 0.132 RESID 74 (E): CB 31.363 31.363 29.352 2.011 RESID 74 (E): H 7.768 7.768 7.585 0.183 RESID 75 (A): N 121.901 121.901 124.470 -2.569 RESID 75 (A): HA 3.690 3.690 3.969 -0.279 RESID 75 (A): C 178.318 178.318 179.117 -0.799 RESID 75 (A): CA 55.228 55.228 55.323 -0.095 RESID 75 (A): CB 18.641 18.641 18.373 0.268 RESID 75 (A): H 8.069 8.069 8.354 -0.285 RESID 76 (L): N 117.360 117.360 119.243 -1.883 RESID 76 (L): HA 4.110 4.110 4.209 -0.099 RESID 76 (L): C 177.854 177.854 178.672 -0.818 RESID 76 (L): CA 58.014 58.014 57.696 0.318 RESID 76 (L): CB 40.768 40.768 42.100 -1.332 RESID 76 (L): H 8.121 8.121 7.505 0.616 RESID 77 (I): N 116.714 116.714 119.180 -2.466 RESID 77 (I): HA 3.452 3.452 3.650 -0.198 RESID 77 (I): C 176.883 176.883 177.973 -1.090 RESID 77 (I): CA 64.258 64.258 64.817 -0.559 RESID 77 (I): CB 36.742 36.742 36.983 -0.241 RESID 77 (I): H 7.607 7.607 7.349 0.258 RESID 78 (Q): N 119.338 119.338 119.683 -0.345 RESID 78 (Q): HA 3.632 3.632 3.870 -0.238 RESID 78 (Q): C 177.521 177.521 178.218 -0.697 RESID 78 (Q): CA 60.320 60.320 59.449 0.871 RESID 78 (Q): CB 28.175 28.175 28.564 -0.389 RESID 78 (Q): H 8.119 8.119 8.425 -0.306 RESID 79 (A): N 119.218 119.218 122.023 -2.805 RESID 79 (A): HA 3.872 3.872 4.018 -0.146 RESID 79 (A): C 179.311 179.311 179.836 -0.525 RESID 79 (A): CA 54.825 54.825 55.116 -0.291 RESID 79 (A): CB 17.819 17.819 18.370 -0.551 RESID 79 (A): H 8.639 8.639 7.497 1.142 RESID 80 (L): N 116.262 116.262 118.614 -2.352 RESID 80 (L): HA 3.899 3.899 3.956 -0.057 RESID 80 (L): C 178.914 178.914 179.163 -0.249 RESID 80 (L): CA 58.011 58.011 57.473 0.538 RESID 80 (L): CB 41.615 41.615 41.734 -0.119 RESID 80 (L): H 8.450 8.450 7.615 0.835 RESID 81 (L): N 118.995 118.995 120.002 -1.007 RESID 81 (L): HA 3.972 3.972 3.856 0.116 RESID 81 (L): C 180.127 180.127 179.364 0.763 RESID 81 (L): CA 57.983 57.983 58.093 -0.110 RESID 81 (L): CB 42.543 42.543 41.297 1.246 RESID 81 (L): H 8.151 8.151 8.389 -0.238 RESID 82 (E): N 124.890 124.890 118.757 6.133 RESID 82 (E): HA 3.633 3.633 4.020 -0.387 RESID 82 (E): C 178.505 178.505 179.390 -0.885 RESID 82 (E): CA 61.300 61.300 59.193 2.107 RESID 82 (E): CB 29.779 29.779 29.491 0.288 RESID 82 (E): H 8.659 8.659 7.952 0.707 RESID 83 (L): N 121.487 121.487 121.120 0.367 RESID 83 (L): HA 3.820 3.820 4.137 -0.317 RESID 83 (L): C 178.163 178.163 178.901 -0.738 RESID 83 (L): CA 58.155 58.155 57.777 0.378 RESID 83 (L): CB 41.634 41.634 41.401 0.233 RESID 83 (L): H 8.658 8.658 7.594 1.064 RESID 84 (L): N 118.904 118.904 117.511 1.393 RESID 84 (L): HA 3.786 3.786 4.188 -0.402 RESID 84 (L): C 178.064 178.064 178.808 -0.744 RESID 84 (L): CA 58.663 58.663 56.936 1.727 RESID 84 (L): CB 42.205 42.205 40.407 1.798 RESID 84 (L): H 8.803 8.803 8.432 0.371 RESID 85 (S): N 114.347 114.347 114.121 0.226 RESID 85 (S): HA 4.211 4.211 4.517 -0.306 RESID 85 (S): C 174.633 174.633 175.673 -1.040 RESID 85 (S): CA 62.957 62.957 59.803 3.154 RESID 85 (S): CB 62.947 62.947 63.819 -0.872 RESID 85 (S): H 7.879 7.879 7.767 0.112 RESID 86 (A): N 124.206 124.206 125.726 -1.520 RESID 86 (A): HA 3.770 3.770 4.081 -0.311 RESID 86 (A): C 178.538 178.538 179.268 -0.730 RESID 86 (A): CA 55.366 55.366 55.420 -0.054 RESID 86 (A): CB 17.344 17.344 18.374 -1.030 RESID 86 (A): H 8.199 8.199 7.620 0.579 RESID 87 (L): N 116.463 116.463 115.558 0.905 RESID 87 (L): HA 3.821 3.821 4.164 -0.343 RESID 87 (L): C 178.709 178.709 178.497 0.212 RESID 87 (L): CA 58.354 58.354 57.645 0.709 RESID 87 (L): CB 42.594 42.594 40.370 2.224 RESID 87 (L): H 8.140 8.140 7.507 0.633 RESID 88 (V): N 118.854 118.854 120.502 -1.648 RESID 88 (V): HA 3.403 3.403 3.570 -0.167 RESID 88 (V): C 177.766 177.766 178.078 -0.312 RESID 88 (V): CA 66.665 66.665 66.780 -0.115 RESID 88 (V): CB 31.447 31.447 31.487 -0.040 RESID 88 (V): H 8.716 8.716 7.549 1.167 RESID 89 (H): N 121.227 121.227 118.955 2.272 RESID 89 (H): HA 4.039 4.039 4.254 -0.215 RESID 89 (H): C 178.880 178.880 177.136 1.744 RESID 89 (H): CA 61.322 61.322 59.453 1.869 RESID 89 (H): CB 31.748 31.748 30.453 1.295 RESID 89 (H): H 8.664 8.664 7.589 1.075 RESID 90 (V): N 118.094 118.094 117.964 0.130 RESID 90 (V): HA 3.567 3.567 3.980 -0.413 RESID 90 (V): C 177.733 177.733 177.928 -0.195 RESID 90 (V): CA 66.830 66.830 65.468 1.362 RESID 90 (V): CB 31.600 31.600 31.406 0.194 RESID 90 (V): H 7.994 7.994 7.523 0.471 RESID 91 (L): N 119.672 119.672 121.613 -1.941 RESID 91 (L): HA 3.832 3.832 4.112 -0.280 RESID 91 (L): C 178.869 178.869 178.693 0.176 RESID 91 (L): CA 57.758 57.758 57.721 0.037 RESID 91 (L): CB 41.939 41.939 40.202 1.737 RESID 91 (L): H 8.393 8.393 8.611 -0.218 RESID 92 (S): N 113.554 113.554 112.369 1.185 RESID 92 (S): HA 4.297 4.297 4.248 0.049 RESID 92 (S): C 174.500 174.500 175.530 -1.030 RESID 92 (S): CA 61.410 61.410 60.789 0.621 RESID 92 (S): CB 63.254 63.254 62.839 0.415 RESID 92 (S): H 7.900 7.900 7.685 0.215 RESID 93 (S): N 115.055 115.055 115.207 -0.152 RESID 93 (S): HA 4.704 4.704 4.683 0.021 RESID 93 (S): C 173.044 173.044 174.296 -1.252 RESID 93 (S): CA 57.967 57.967 58.578 -0.611 RESID 93 (S): CB 64.574 64.574 63.998 0.576 RESID 93 (S): H 7.420 7.420 7.516 -0.096 RESID 94 (A): N 124.504 124.504 124.874 -0.370 RESID 94 (A): HA 4.629 4.629 4.270 0.359 RESID 94 (A): C 176.199 176.199 177.521 -1.322 RESID 94 (A): CA 51.469 51.469 53.318 -1.849 RESID 94 (A): CB 21.620 21.620 19.149 2.471 RESID 94 (A): H 7.476 7.476 7.221 0.255 RESID 95 (S): N 115.739 115.739 113.251 2.488 RESID 95 (S): HA 4.758 4.758 4.146 0.612 RESID 95 (S): C 174.136 174.136 174.036 0.100 RESID 95 (S): CA 57.343 57.343 59.051 -1.708 RESID 95 (S): CB 63.303 63.303 60.613 2.690 RESID 95 (S): H 8.483 8.483 8.047 0.436 RESID 96 (I): N 128.288 128.288 121.854 6.434 RESID 96 (I): HA 3.993 3.993 4.134 -0.141 RESID 96 (I): C 175.868 175.868 176.319 -0.451 RESID 96 (I): CA 61.362 61.362 61.931 -0.569 RESID 96 (I): CB 38.613 38.613 38.716 -0.103 RESID 96 (I): H 8.869 8.869 8.159 0.710 RESID 97 (G): N 115.495 115.495 116.763 -1.268 RESID 97 (G): C 173.022 173.022 173.633 -0.611 RESID 97 (G): CA 44.870 44.870 44.761 0.109 RESID 97 (G): H 8.272 8.272 8.368 -0.096 RESID 98 (N): N 120.819 120.819 119.470 1.349 RESID 98 (N): HA 4.648 4.648 4.837 -0.189 RESID 98 (N): C 174.809 174.809 174.520 0.289 RESID 98 (N): CA 53.426 53.426 52.655 0.771 RESID 98 (N): CB 38.665 38.665 39.644 -0.979 RESID 98 (N): H 8.420 8.420 8.391 0.029 RESID 99 (V): N 122.960 122.960 123.986 -1.026 RESID 99 (V): HA 4.174 4.174 4.215 -0.041 RESID 99 (V): C 174.500 174.500 175.955 -1.455 RESID 99 (V): CA 61.368 61.368 61.729 -0.361 RESID 99 (V): CB 33.406 33.406 33.199 0.207 RESID 99 (V): H 8.292 8.292 8.345 -0.053 RESID 100 (S): N 120.723 120.723 121.232 -0.509 RESID 100 (S): HA 4.756 4.756 4.622 0.134 RESID 100 (S): C 174.235 174.235 175.037 -0.802 RESID 100 (S): CA 56.687 56.687 58.020 -1.333 RESID 100 (S): CB 64.904 64.904 63.959 0.945 RESID 100 (S): H 8.644 8.644 8.562 0.082 RESID 101 (S): N 117.236 117.236 122.382 -5.146 RESID 101 (S): HA 4.130 4.130 4.522 -0.392 RESID 101 (S): CA 59.000 59.000 59.048 -0.048 RESID 101 (S): CB 63.104 63.104 62.365 0.739 RESID 102 (V): N 124.874 124.874 122.466 2.408 RESID 102 (V): HA 3.821 3.821 4.128 -0.307 RESID 102 (V): C 177.545 177.545 174.876 2.669 RESID 102 (V): CA 64.582 64.582 62.404 2.178 RESID 102 (V): CB 31.480 31.480 33.302 -1.822 RESID 102 (V): H 8.090 8.090 7.968 0.122 RESID 103 (G): N 114.589 114.589 114.830 -0.241 RESID 103 (G): C 176.387 176.387 174.752 1.635 RESID 103 (G): CA 45.686 45.686 44.849 0.837 RESID 103 (G): H 9.051 9.051 8.362 0.689 RESID 104 (V): N 121.976 121.976 121.215 0.761 RESID 104 (V): HA 3.348 3.348 3.755 -0.407 RESID 104 (V): C 176.045 176.045 177.399 -1.354 RESID 104 (V): CA 65.889 65.889 63.799 2.090 RESID 104 (V): CB 31.265 31.265 31.527 -0.262 RESID 104 (V): H 7.753 7.753 8.159 -0.406 RESID 105 (D): N 117.868 117.868 119.931 -2.063 RESID 105 (D): HA 4.151 4.151 4.262 -0.111 RESID 105 (D): C 178.406 178.406 178.068 0.338 RESID 105 (D): CA 56.710 56.710 57.741 -1.031 RESID 105 (D): CB 38.652 38.652 40.868 -2.216 RESID 105 (D): H 8.719 8.719 8.829 -0.110 RESID 106 (S): N 117.500 117.500 113.339 4.161 RESID 106 (S): HA 4.306 4.306 4.278 0.028 RESID 106 (S): C 176.784 176.784 176.384 0.400 RESID 106 (S): CA 61.523 61.523 61.388 0.135 RESID 106 (S): CB 62.480 62.480 62.933 -0.453 RESID 106 (S): H 7.685 7.685 7.846 -0.162 RESID 107 (T): N 121.741 121.741 119.531 2.210 RESID 107 (T): HA 4.373 4.373 4.168 0.205 RESID 107 (T): C 176.227 176.227 176.730 -0.503 RESID 107 (T): CA 66.648 66.648 65.916 0.732 RESID 107 (T): CB 66.884 66.884 68.852 -1.968 RESID 107 (T): H 8.024 8.024 7.322 0.702 RESID 108 (L): N 122.175 122.175 122.213 -0.038 RESID 108 (L): HA 3.916 3.916 3.896 0.020 RESID 108 (L): C 178.560 178.560 178.188 0.372 RESID 108 (L): CA 59.169 59.169 58.094 1.075 RESID 108 (L): CB 41.029 41.029 41.292 -0.263 RESID 108 (L): H 8.475 8.475 8.516 -0.041 RESID 109 (N): N 116.499 116.499 117.667 -1.168 RESID 109 (N): HA 4.486 4.486 4.594 -0.108 RESID 109 (N): C 177.181 177.181 177.528 -0.347 RESID 109 (N): CA 56.499 56.499 56.030 0.469 RESID 109 (N): CB 38.985 38.985 38.600 0.385 RESID 109 (N): H 7.567 7.567 7.707 -0.140 RESID 110 (V): N 121.382 121.382 119.772 1.610 RESID 110 (V): HA 3.877 3.877 3.776 0.101 RESID 110 (V): C 180.116 180.116 177.894 2.222 RESID 110 (V): CA 66.236 66.236 66.332 -0.095 RESID 110 (V): CB 31.560 31.560 31.727 -0.167 RESID 110 (V): H 7.978 7.978 7.619 0.359 RESID 111 (V): N 123.748 123.748 120.728 3.020 RESID 111 (V): HA 3.358 3.358 3.898 -0.540 RESID 111 (V): C 177.424 177.424 177.391 0.033 RESID 111 (V): CA 68.182 68.182 64.866 3.316 RESID 111 (V): CB 31.106 31.106 31.873 -0.767 RESID 111 (V): H 8.228 8.228 7.457 0.771 RESID 112 (Q): N 120.331 120.331 119.017 1.314 RESID 112 (Q): HA 3.598 3.598 3.908 -0.310 RESID 112 (Q): C 178.329 178.329 178.441 -0.112 RESID 112 (Q): CA 60.309 60.309 59.410 0.899 RESID 112 (Q): CB 30.141 30.141 28.345 1.796 RESID 112 (Q): H 8.719 8.719 7.721 0.998 RESID 113 (D): N 117.931 117.931 117.403 0.528 RESID 113 (D): HA 4.350 4.350 4.482 -0.132 RESID 113 (D): C 178.406 178.406 176.999 1.407 RESID 113 (D): CA 57.029 57.029 56.592 0.437 RESID 113 (D): CB 41.294 41.294 40.969 0.324 RESID 113 (D): H 8.410 8.410 7.782 0.628 RESID 114 (S): N 113.798 113.798 113.528 0.270 RESID 114 (S): HA 4.310 4.310 4.369 -0.059 RESID 114 (S): C 175.416 175.416 175.690 -0.274 RESID 114 (S): CA 61.981 61.981 60.330 1.651 RESID 114 (S): CB 63.618 63.618 64.050 -0.432 RESID 114 (S): H 7.973 7.973 7.338 0.635 RESID 115 (V): N 115.306 115.306 121.457 -6.151 RESID 115 (V): HA 4.207 4.207 4.385 -0.178 RESID 115 (V): C 177.325 177.325 177.128 0.197 RESID 115 (V): CA 63.264 63.264 62.550 0.714 RESID 115 (V): CB 32.367 32.367 32.157 0.210 RESID 115 (V): H 8.090 8.090 8.238 -0.148 RESID 116 (G): N 107.952 107.952 109.213 -1.261 RESID 116 (G): C 175.129 175.129 174.798 0.331 RESID 116 (G): CA 47.830 47.830 47.558 0.272 RESID 116 (G): H 7.991 7.991 7.963 0.028 RESID 117 (Q): N 116.191 116.191 118.152 -1.961 RESID 117 (Q): HA 4.053 4.053 4.014 0.039 RESID 117 (Q): C 176.056 176.056 176.148 -0.092 RESID 117 (Q): CA 57.056 57.056 57.246 -0.190 RESID 117 (Q): CB 28.492 28.492 27.639 0.853 RESID 117 (Q): H 7.721 7.721 7.958 -0.237 RESID 118 (Y): N 116.504 116.504 118.040 -1.536 RESID 118 (Y): HA 4.226 4.226 4.346 -0.120 RESID 118 (Y): C 174.919 174.919 177.484 -2.565 RESID 118 (Y): CA 58.651 58.651 59.632 -0.981 RESID 118 (Y): CB 38.991 38.991 39.737 -0.746 RESID 118 (Y): H 7.685 7.685 7.744 -0.059 RESID 119 (V): N 115.145 115.145 117.133 -1.988 RESID 119 (V): HA 4.194 4.194 3.885 0.309 RESID 119 (V): C 174.666 174.666 177.044 -2.378 RESID 119 (V): CA 61.962 61.962 63.801 -1.839 RESID 119 (V): CB 32.617 32.617 31.871 0.746 RESID 119 (V): H 7.132 7.132 7.645 -0.513 N HA C CA CB H RESID -2 (N): 1.278 ----- 1.012 0.204 ----- -0.154 RESID 2 (T): 1.510 -0.415 0.194 -0.067 -0.275 -0.117 RESID 3 (S): 1.029 ----- 0.747 0.680 ----- -0.330 RESID 5 (G): -3.666 ----- 0.042 0.323 ----- -0.379 RESID 6 (Y): -1.011 -0.587 1.533 1.755 -0.599 0.111 RESID 7 (G): 1.021 ----- 1.085 0.340 ----- -0.393 RESID 8 (Y): -0.857 -0.139 0.743 2.027 0.563 -0.066 RESID 9 (G): -1.800 ----- -0.041 0.290 ----- -0.116 RESID 10 (T): -4.128 -0.190 -0.104 0.632 -0.032 -0.087 RESID 11 (S): -6.042 -0.229 0.483 0.110 0.056 -0.359 RESID 12 (A): -2.878 -0.355 1.383 0.464 -0.697 -0.201 RESID 13 (A): -1.529 -0.491 1.525 0.446 -0.970 -0.305 RESID 14 (A): -0.719 -0.688 1.564 1.340 -0.901 -0.240 RESID 15 (G): 0.456 ----- 1.370 -0.812 ----- -0.014 RESID 16 (A): -0.889 -0.481 2.175 1.063 -2.876 -0.080 RESID 17 (G): 0.007 ----- 0.042 0.024 ----- -0.336 RESID 18 (V): -2.172 -0.278 0.497 1.775 0.207 0.022 RESID 19 (A): 7.239 1.025 1.929 -0.537 2.103 0.644 RESID 20 (A): 3.958 -0.384 0.133 1.279 -0.985 0.573 RESID 21 (G): -7.036 ----- -0.672 -1.142 ----- -0.746 RESID 22 (S): -3.007 -0.290 1.852 0.875 -0.194 -0.114 RESID 23 (Y): 0.616 0.185 -0.904 -0.621 0.146 1.260 RESID 24 (A): 2.389 -0.101 -0.306 2.563 1.552 -0.589 RESID 25 (G): -1.333 ----- -0.338 0.604 ----- 0.334 RESID 26 (A): -1.629 -0.057 -1.300 -0.593 0.589 -1.186 RESID 27 (V): -1.880 -0.401 1.228 0.670 1.076 -0.580 RESID 28 (N): -0.550 -0.121 -0.331 -0.007 0.423 0.180 RESID 29 (R): -1.710 -0.103 0.336 1.484 0.252 0.280 RESID 30 (L): 1.959 -0.245 -3.260 0.271 -0.979 -0.352 RESID 31 (S): -7.083 0.044 0.924 -0.646 1.918 -0.913 RESID 32 (S): -0.155 -0.308 0.592 0.631 1.358 -0.237 RESID 33 (A): 1.503 -0.097 1.291 0.132 -0.742 0.211 RESID 34 (E): -1.765 0.012 -0.056 1.394 -0.527 1.066 RESID 35 (A): 1.676 -0.282 -0.590 0.495 0.945 -0.835 RESID 36 (A): -1.384 -0.128 1.450 0.266 -1.055 -0.468 RESID 37 (S): 1.164 -0.137 0.348 0.916 -0.354 0.528 RESID 38 (R): 2.290 -0.125 0.810 1.489 1.248 -0.284 RESID 39 (V): 0.601 -0.325 1.232 1.546 -0.205 -0.075 RESID 40 (S): -0.622 0.028 -0.145 1.767 0.513 0.648 RESID 41 (S): -0.730 -0.087 -1.249 0.960 0.181 0.283 RESID 42 (N): -1.051 0.207 -2.197 0.882 1.873 -0.221 RESID 43 (I): -1.084 -0.135 -0.050 -0.218 0.162 -1.398 RESID 44 (A): 0.514 -0.015 1.802 0.864 -0.671 0.362 RESID 45 (A): -0.103 -0.176 0.781 0.905 -0.897 0.393 RESID 46 (I): -2.433 -0.140 -0.862 -1.374 -0.123 -0.552 RESID 47 (A): -0.589 -0.210 0.192 0.937 0.649 0.039 RESID 48 (S): -3.761 -0.253 1.456 1.244 -0.340 0.416 RESID 49 (G): 0.349 ----- -0.090 -0.167 ----- 0.505 RESID 50 (G): 2.038 ----- 0.676 -0.106 ----- 0.102 RESID 51 (A): 4.034 -0.809 0.779 2.166 -1.410 1.585 RESID 52 (S): -4.761 -0.014 -0.239 0.415 -0.035 -0.414 RESID 53 (A): 0.858 -0.061 -0.904 -0.416 1.209 -0.400 RESID 54 (L): -2.841 -0.248 -1.661 0.641 -0.069 -0.084 RESID 55 (P): ----- -0.098 ----- 1.488 -0.025 ----- RESID 56 (S): 2.053 -0.224 1.985 1.761 -0.158 -0.457 RESID 57 (V): 4.666 -0.599 2.099 3.176 -2.478 0.685 RESID 58 (I): -2.160 -0.081 -2.219 -0.701 -0.613 0.087 RESID 59 (S): 0.038 -0.228 1.354 1.140 -0.284 -0.931 RESID 60 (N): 0.007 -0.274 0.943 0.933 0.508 0.227 RESID 61 (I): 0.074 -0.143 -0.722 1.218 1.002 1.077 RESID 62 (Y): -0.275 -0.362 -0.754 1.268 0.711 1.300 RESID 63 (S): -2.565 -0.163 0.387 -0.278 0.144 0.513 RESID 64 (G): 2.042 ----- -0.160 0.684 ----- 0.276 RESID 65 (V): 3.402 -0.453 2.681 1.624 -0.304 1.329 RESID 66 (V): 1.278 0.146 1.285 0.972 1.048 0.535 RESID 67 (A): 1.203 0.048 -0.330 -0.173 -0.131 0.006 RESID 68 (S): -1.244 0.084 -0.694 0.694 0.119 0.055 RESID 69 (G): 0.405 ----- -0.031 0.550 ----- 0.257 RESID 70 (V): 0.278 -0.304 -0.953 0.523 -0.662 -0.698 RESID 71 (S): 2.001 -0.083 0.168 1.090 0.296 0.246 RESID 72 (S): -1.368 0.000 -0.214 -0.122 -0.466 0.196 RESID 73 (N): -0.061 0.268 -0.832 0.533 -0.534 0.214 RESID 74 (E): -0.570 0.016 -0.932 0.132 2.011 0.183 RESID 75 (A): -2.569 -0.279 -0.799 -0.095 0.268 -0.285 RESID 76 (L): -1.883 -0.099 -0.818 0.318 -1.332 0.616 RESID 77 (I): -2.466 -0.198 -1.090 -0.559 -0.241 0.258 RESID 78 (Q): -0.345 -0.238 -0.697 0.871 -0.389 -0.306 RESID 79 (A): -2.805 -0.146 -0.525 -0.291 -0.551 1.142 RESID 80 (L): -2.352 -0.057 -0.249 0.538 -0.119 0.835 RESID 81 (L): -1.007 0.116 0.763 -0.110 1.246 -0.238 RESID 82 (E): 6.133 -0.387 -0.885 2.107 0.288 0.707 RESID 83 (L): 0.367 -0.317 -0.738 0.378 0.233 1.064 RESID 84 (L): 1.393 -0.402 -0.744 1.727 1.798 0.371 RESID 85 (S): 0.226 -0.306 -1.040 3.154 -0.872 0.112 RESID 86 (A): -1.520 -0.311 -0.730 -0.054 -1.030 0.579 RESID 87 (L): 0.905 -0.343 0.212 0.709 2.224 0.633 RESID 88 (V): -1.648 -0.167 -0.312 -0.115 -0.040 1.167 RESID 89 (H): 2.272 -0.215 1.744 1.869 1.295 1.075 RESID 90 (V): 0.130 -0.413 -0.195 1.362 0.194 0.471 RESID 91 (L): -1.941 -0.280 0.176 0.037 1.737 -0.218 RESID 92 (S): 1.185 0.049 -1.030 0.621 0.415 0.215 RESID 93 (S): -0.152 0.021 -1.252 -0.611 0.576 -0.096 RESID 94 (A): -0.370 0.359 -1.322 -1.849 2.471 0.255 RESID 95 (S): 2.488 0.612 0.100 -1.708 2.690 0.436 RESID 96 (I): 6.434 -0.141 -0.451 -0.569 -0.103 0.710 RESID 97 (G): -1.268 ----- -0.611 0.109 ----- -0.096 RESID 98 (N): 1.349 -0.189 0.289 0.771 -0.979 0.029 RESID 99 (V): -1.026 -0.041 -1.455 -0.361 0.207 -0.053 RESID 100 (S): -0.509 0.134 -0.802 -1.333 0.945 0.082 RESID 101 (S): -5.146 -0.392 ----- -0.048 0.739 ----- RESID 102 (V): 2.408 -0.307 2.669 2.178 -1.822 0.122 RESID 103 (G): -0.241 ----- 1.635 0.837 ----- 0.689 RESID 104 (V): 0.761 -0.407 -1.354 2.090 -0.262 -0.406 RESID 105 (D): -2.063 -0.111 0.338 -1.031 -2.216 -0.110 RESID 106 (S): 4.161 0.028 0.400 0.135 -0.453 -0.162 RESID 107 (T): 2.210 0.205 -0.503 0.732 -1.968 0.702 RESID 108 (L): -0.038 0.020 0.372 1.075 -0.263 -0.041 RESID 109 (N): -1.168 -0.108 -0.347 0.469 0.385 -0.140 RESID 110 (V): 1.610 0.101 2.222 -0.095 -0.167 0.359 RESID 111 (V): 3.020 -0.540 0.033 3.316 -0.767 0.771 RESID 112 (Q): 1.314 -0.310 -0.112 0.899 1.796 0.998 RESID 113 (D): 0.528 -0.132 1.407 0.437 0.324 0.628 RESID 114 (S): 0.270 -0.059 -0.274 1.651 -0.432 0.635 RESID 115 (V): -6.151 -0.178 0.197 0.714 0.210 -0.148 RESID 116 (G): -1.261 ----- 0.331 0.272 ----- 0.028 RESID 117 (Q): -1.961 0.039 -0.092 -0.190 0.853 -0.237 RESID 118 (Y): -1.536 -0.120 -2.565 -0.981 -0.746 -0.059 RESID 119 (V): -1.988 0.309 -2.378 -1.839 0.746 -0.513 DATA CS_STAT_INFO N RMS: 2.469 ppm Count: 117 Average Difference: 0.254 +/- 2.466 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 130 Average Difference: 0.114 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 1.126 ppm Count: 116 Average Difference: -0.082 +/- 1.128 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 118 Average Difference: -0.544 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 1.031 ppm Count: 103 Average Difference: -0.088 +/- 1.032 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 116 Average Difference: -0.126 +/- 0.549 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID -4 (S): CB 63.876 63.876 63.289 0.587 RESID -2 (N): N 118.808 118.808 117.962 0.846 RESID -2 (N): C 175.184 175.184 174.754 0.430 RESID -2 (N): CA 53.399 53.399 52.902 0.497 RESID -2 (N): H 8.307 8.307 8.467 -0.160 RESID 2 (T): N 116.876 116.876 122.111 -5.235 RESID 2 (T): HA 4.348 4.348 4.704 -0.356 RESID 2 (T): C 174.600 174.600 173.757 0.843 RESID 2 (T): CA 61.785 61.785 62.545 -0.760 RESID 2 (T): CB 69.800 69.800 68.972 0.828 RESID 2 (T): H 8.176 8.176 8.401 -0.225 RESID 3 (S): N 117.968 117.968 120.305 -2.337 RESID 3 (S): C 174.732 174.732 174.146 0.586 RESID 3 (S): CA 58.585 58.585 56.807 1.778 RESID 3 (S): H 8.248 8.248 8.408 -0.160 RESID 5 (G): N 108.381 108.381 108.624 -0.243 RESID 5 (G): C 173.728 173.728 173.929 -0.201 RESID 5 (G): CA 45.215 45.215 44.967 0.248 RESID 5 (G): H 8.134 8.134 8.096 0.038 RESID 6 (Y): N 120.011 120.011 124.374 -4.363 RESID 6 (Y): HA 4.464 4.464 4.394 0.070 RESID 6 (Y): C 176.232 176.232 176.496 -0.264 RESID 6 (Y): CA 58.175 58.175 58.329 -0.154 RESID 6 (Y): CB 38.764 38.764 37.781 0.983 RESID 6 (Y): H 8.096 8.096 8.143 -0.047 RESID 7 (G): N 110.530 110.530 113.650 -3.120 RESID 7 (G): C 173.772 173.772 173.145 0.627 RESID 7 (G): CA 45.222 45.222 45.215 0.007 RESID 7 (G): H 8.283 8.283 8.436 -0.153 RESID 8 (Y): N 120.132 120.132 123.523 -3.391 RESID 8 (Y): HA 4.483 4.483 4.740 -0.257 RESID 8 (Y): C 176.420 176.420 175.116 1.304 RESID 8 (Y): CA 58.334 58.334 57.793 0.541 RESID 8 (Y): CB 38.745 38.745 39.045 -0.301 RESID 8 (Y): H 7.987 7.987 8.421 -0.434 RESID 9 (G): N 110.831 110.831 111.932 -1.101 RESID 9 (G): C 174.335 174.335 175.056 -0.721 RESID 9 (G): CA 45.449 45.449 45.437 0.012 RESID 9 (G): H 8.400 8.400 8.628 -0.228 RESID 10 (T): N 113.216 113.216 115.495 -2.279 RESID 10 (T): HA 4.366 4.366 4.286 0.080 RESID 10 (T): C 174.721 174.721 175.545 -0.824 RESID 10 (T): CA 61.829 61.829 61.920 -0.091 RESID 10 (T): CB 69.881 69.881 69.091 0.790 RESID 10 (T): H 8.012 8.012 8.597 -0.585 RESID 11 (S): N 117.904 117.904 119.822 -1.918 RESID 11 (S): HA 4.414 4.414 4.495 -0.081 RESID 11 (S): C 174.335 174.335 173.704 0.631 RESID 11 (S): CA 58.363 58.363 58.686 -0.323 RESID 11 (S): CB 63.911 63.911 61.816 2.095 RESID 11 (S): H 8.342 8.342 8.132 0.210 RESID 12 (A): N 126.003 126.003 124.293 1.710 RESID 12 (A): HA 4.238 4.238 4.392 -0.154 RESID 12 (A): C 177.468 177.468 175.918 1.550 RESID 12 (A): CA 52.772 52.772 52.139 0.633 RESID 12 (A): CB 19.088 19.088 20.015 -0.927 RESID 12 (A): H 8.274 8.274 7.985 0.289 RESID 13 (A): N 122.954 122.954 122.310 0.644 RESID 13 (A): HA 4.225 4.225 4.329 -0.104 RESID 13 (A): C 178.207 178.207 178.571 -0.364 RESID 13 (A): CA 52.579 52.579 52.624 -0.045 RESID 13 (A): CB 19.291 19.291 18.628 0.662 RESID 13 (A): H 8.121 8.121 8.214 -0.093 RESID 14 (A): N 123.733 123.733 127.757 -4.024 RESID 14 (A): HA 4.257 4.257 3.918 0.339 RESID 14 (A): C 178.227 178.227 178.664 -0.437 RESID 14 (A): CA 52.749 52.749 53.649 -0.900 RESID 14 (A): CB 19.276 19.276 17.411 1.865 RESID 14 (A): H 8.262 8.262 8.654 -0.392 RESID 15 (G): N 108.014 108.014 109.032 -1.018 RESID 15 (G): C 173.849 173.849 173.316 0.533 RESID 15 (G): CA 45.311 45.311 44.533 0.778 RESID 15 (G): H 8.239 8.239 8.219 0.020 RESID 16 (A): N 123.529 123.529 125.197 -1.668 RESID 16 (A): HA 4.298 4.298 4.656 -0.358 RESID 16 (A): C 178.108 178.108 175.798 2.310 RESID 16 (A): CA 52.711 52.711 51.184 1.527 RESID 16 (A): CB 19.316 19.316 19.684 -0.368 RESID 16 (A): H 8.102 8.102 7.716 0.386 RESID 17 (G): N 108.099 108.099 110.210 -2.111 RESID 17 (G): C 174.081 174.081 173.869 0.212 RESID 17 (G): CA 45.235 45.235 45.212 0.022 RESID 17 (G): H 8.356 8.356 8.559 -0.203 RESID 18 (V): N 119.220 119.220 123.551 -4.331 RESID 18 (V): HA 4.067 4.067 4.094 -0.027 RESID 18 (V): C 175.946 175.946 176.113 -0.167 RESID 18 (V): CA 62.283 62.283 60.813 1.470 RESID 18 (V): CB 32.764 32.764 32.439 0.325 RESID 18 (V): H 7.899 7.899 8.221 -0.322 RESID 19 (A): N 127.804 127.804 119.960 7.844 RESID 19 (A): HA 4.287 4.287 3.450 0.837 RESID 19 (A): C 177.303 177.303 175.474 1.829 RESID 19 (A): CA 52.460 52.460 52.992 -0.532 RESID 19 (A): CB 19.299 19.299 16.992 2.307 RESID 19 (A): H 8.377 8.377 7.820 0.557 RESID 20 (A): N 123.602 123.602 119.455 4.147 RESID 20 (A): HA 4.279 4.279 4.633 -0.354 RESID 20 (A): C 178.086 178.086 177.729 0.357 RESID 20 (A): CA 52.752 52.752 51.709 1.043 RESID 20 (A): CB 19.315 19.315 20.431 -1.116 RESID 20 (A): H 8.261 8.261 7.653 0.608 RESID 21 (G): N 108.033 108.033 114.594 -6.561 RESID 21 (G): C 174.213 174.213 175.035 -0.822 RESID 21 (G): CA 45.291 45.291 46.531 -1.240 RESID 21 (G): H 8.323 8.323 9.011 -0.688 RESID 22 (S): N 115.596 115.596 119.706 -4.110 RESID 22 (S): HA 4.369 4.369 4.597 -0.228 RESID 22 (S): C 175.328 175.328 173.083 2.245 RESID 22 (S): CA 58.686 58.686 58.051 0.635 RESID 22 (S): CB 63.915 63.915 63.791 0.124 RESID 22 (S): H 8.118 8.118 8.201 -0.083 RESID 23 (Y): N 121.490 121.490 119.757 1.733 RESID 23 (Y): HA 4.769 4.769 4.683 0.086 RESID 23 (Y): C 175.890 175.890 174.861 1.029 RESID 23 (Y): CA 57.724 57.724 56.931 0.793 RESID 23 (Y): CB 37.863 37.863 39.414 -1.551 RESID 23 (Y): H 8.620 8.620 7.325 1.295 RESID 24 (A): N 121.940 121.940 125.026 -3.086 RESID 24 (A): HA 3.881 3.881 4.666 -0.785 RESID 24 (A): C 179.366 179.366 177.602 1.764 RESID 24 (A): CA 55.393 55.393 52.359 3.034 RESID 24 (A): CB 18.540 18.540 19.995 -1.455 RESID 24 (A): H 8.127 8.127 8.633 -0.506 RESID 25 (G): N 106.527 106.527 109.412 -2.885 RESID 25 (G): C 175.074 175.074 175.263 -0.189 RESID 25 (G): CA 47.197 47.197 46.905 0.292 RESID 25 (G): H 8.647 8.647 8.366 0.281 RESID 26 (A): N 122.752 122.752 124.614 -1.862 RESID 26 (A): HA 4.027 4.027 4.076 -0.049 RESID 26 (A): C 177.490 177.490 178.922 -1.432 RESID 26 (A): CA 54.536 54.536 54.948 -0.412 RESID 26 (A): CB 18.976 18.976 18.285 0.691 RESID 26 (A): H 7.552 7.552 8.319 -0.767 RESID 27 (V): N 113.110 113.110 113.882 -0.772 RESID 27 (V): HA 3.461 3.461 3.844 -0.383 RESID 27 (V): C 179.366 179.366 178.169 1.197 RESID 27 (V): CA 65.563 65.563 65.157 0.406 RESID 27 (V): CB 32.095 32.095 31.679 0.416 RESID 27 (V): H 7.283 7.283 7.694 -0.411 RESID 28 (N): N 119.671 119.671 119.933 -0.262 RESID 28 (N): HA 4.355 4.355 4.505 -0.150 RESID 28 (N): C 177.667 177.667 178.215 -0.548 RESID 28 (N): CA 56.091 56.091 56.082 0.009 RESID 28 (N): CB 38.320 38.320 37.727 0.593 RESID 28 (N): H 8.374 8.374 8.143 0.231 RESID 29 (R): N 116.957 116.957 119.395 -2.438 RESID 29 (R): HA 4.118 4.118 4.085 0.033 RESID 29 (R): C 177.457 177.457 178.167 -0.710 RESID 29 (R): CA 58.695 58.695 58.544 0.151 RESID 29 (R): CB 30.137 30.137 29.919 0.218 RESID 29 (R): H 7.860 7.860 7.843 0.017 RESID 30 (L): N 121.060 121.060 118.103 2.957 RESID 30 (L): HA 3.954 3.954 4.206 -0.252 RESID 30 (L): C 174.975 174.975 177.667 -2.692 RESID 30 (L): CA 57.222 57.222 56.378 0.844 RESID 30 (L): CB 40.958 40.958 41.815 -0.857 RESID 30 (L): H 7.524 7.524 7.725 -0.201 RESID 31 (S): N 106.764 106.764 112.963 -6.199 RESID 31 (S): HA 4.523 4.523 4.510 0.013 RESID 31 (S): C 174.666 174.666 174.033 0.633 RESID 31 (S): CA 57.680 57.680 58.673 -0.993 RESID 31 (S): CB 63.290 63.290 63.276 0.014 RESID 31 (S): H 7.046 7.046 7.615 -0.569 RESID 32 (S): N 117.235 117.235 115.309 1.926 RESID 32 (S): HA 4.383 4.383 4.725 -0.342 RESID 32 (S): C 174.677 174.677 174.422 0.255 RESID 32 (S): CA 58.027 58.027 56.748 1.279 RESID 32 (S): CB 66.069 66.069 64.758 1.311 RESID 32 (S): H 7.721 7.721 7.333 0.388 RESID 33 (A): N 126.048 126.048 127.278 -1.230 RESID 33 (A): HA 4.098 4.098 4.132 -0.034 RESID 33 (A): C 180.822 180.822 179.342 1.480 RESID 33 (A): CA 54.741 54.741 54.423 0.318 RESID 33 (A): CB 18.029 18.029 18.857 -0.828 RESID 33 (A): H 8.980 8.980 8.835 0.145 RESID 34 (E): N 117.978 117.978 119.683 -1.705 RESID 34 (E): HA 3.935 3.935 3.911 0.024 RESID 34 (E): C 178.560 178.560 178.545 0.015 RESID 34 (E): CA 60.374 60.374 59.290 1.084 RESID 34 (E): CB 28.813 28.813 29.257 -0.444 RESID 34 (E): H 8.993 8.993 7.825 1.168 RESID 35 (A): N 123.748 123.748 121.935 1.813 RESID 35 (A): HA 4.051 4.051 4.255 -0.204 RESID 35 (A): C 179.101 179.101 179.591 -0.490 RESID 35 (A): CA 55.419 55.419 54.867 0.552 RESID 35 (A): CB 19.284 19.284 18.205 1.079 RESID 35 (A): H 7.443 7.443 7.875 -0.432 RESID 36 (A): N 118.503 118.503 120.330 -1.827 RESID 36 (A): HA 3.755 3.755 3.924 -0.169 RESID 36 (A): C 180.745 180.745 179.682 1.063 RESID 36 (A): CA 55.541 55.541 55.012 0.529 RESID 36 (A): CB 17.026 17.026 17.881 -0.855 RESID 36 (A): H 7.484 7.484 7.765 -0.281 RESID 37 (S): N 114.688 114.688 113.683 1.005 RESID 37 (S): HA 4.170 4.170 4.152 0.018 RESID 37 (S): C 177.214 177.214 176.817 0.397 RESID 37 (S): CA 61.628 61.628 61.612 0.016 RESID 37 (S): CB 62.653 62.653 62.949 -0.296 RESID 37 (S): H 8.178 8.178 8.042 0.136 RESID 38 (R): N 123.817 123.817 121.826 1.991 RESID 38 (R): HA 4.004 4.004 4.154 -0.150 RESID 38 (R): C 179.564 179.564 178.779 0.785 RESID 38 (R): CA 60.657 60.657 59.168 1.489 RESID 38 (R): CB 31.813 31.813 30.367 1.446 RESID 38 (R): H 7.882 7.882 7.601 0.281 RESID 39 (V): N 120.446 120.446 119.409 1.037 RESID 39 (V): HA 3.329 3.329 3.610 -0.281 RESID 39 (V): C 178.505 178.505 177.344 1.161 RESID 39 (V): CA 68.194 68.194 66.460 1.734 RESID 39 (V): CB 31.570 31.570 31.769 -0.199 RESID 39 (V): H 8.543 8.543 8.397 0.146 RESID 40 (S): N 114.009 114.009 114.162 -0.153 RESID 40 (S): HA 4.080 4.080 4.013 0.067 RESID 40 (S): C 176.340 176.340 176.079 0.261 RESID 40 (S): CA 62.940 62.940 61.554 1.386 RESID 40 (S): CB 62.953 62.953 62.941 0.011 RESID 40 (S): H 8.602 8.602 8.426 0.176 RESID 41 (S): N 114.648 114.648 114.199 0.449 RESID 41 (S): HA 4.333 4.333 4.479 -0.146 RESID 41 (S): C 174.390 174.390 175.111 -0.721 RESID 41 (S): CA 60.828 60.828 60.149 0.679 RESID 41 (S): CB 63.563 63.563 63.483 0.080 RESID 41 (S): H 8.003 8.003 7.786 0.217 RESID 42 (N): N 117.849 117.849 120.515 -2.666 RESID 42 (N): HA 4.964 4.964 4.981 -0.017 RESID 42 (N): C 174.677 174.677 177.088 -2.411 RESID 42 (N): CA 55.363 55.363 54.517 0.847 RESID 42 (N): CB 42.266 42.266 40.818 1.448 RESID 42 (N): H 7.600 7.600 7.782 -0.182 RESID 43 (I): N 116.952 116.952 118.091 -1.139 RESID 43 (I): HA 3.671 3.671 3.779 -0.108 RESID 43 (I): C 176.773 176.773 176.878 -0.105 RESID 43 (I): CA 65.227 65.227 65.420 -0.193 RESID 43 (I): CB 37.410 37.410 37.260 0.150 RESID 43 (I): H 7.336 7.336 8.725 -1.389 RESID 44 (A): N 122.396 122.396 121.823 0.573 RESID 44 (A): HA 4.036 4.036 4.000 0.036 RESID 44 (A): C 180.304 180.304 178.217 2.087 RESID 44 (A): CA 55.388 55.388 54.280 1.108 RESID 44 (A): CB 17.488 17.488 18.302 -0.814 RESID 44 (A): H 8.617 8.617 8.288 0.329 RESID 45 (A): N 120.804 120.804 120.194 0.610 RESID 45 (A): HA 4.053 4.053 4.244 -0.191 RESID 45 (A): C 180.591 180.591 179.873 0.718 RESID 45 (A): CA 54.752 54.752 53.977 0.775 RESID 45 (A): CB 18.617 18.617 19.368 -0.751 RESID 45 (A): H 7.913 7.913 7.502 0.411 RESID 46 (I): N 117.637 117.637 119.773 -2.136 RESID 46 (I): HA 3.628 3.628 3.861 -0.233 RESID 46 (I): C 177.612 177.612 178.470 -0.858 RESID 46 (I): CA 63.279 63.279 64.506 -1.227 RESID 46 (I): CB 37.660 37.660 37.786 -0.126 RESID 46 (I): H 7.313 7.313 7.671 -0.358 RESID 47 (A): N 121.493 121.493 122.198 -0.705 RESID 47 (A): HA 3.944 3.944 4.170 -0.226 RESID 47 (A): C 178.538 178.538 178.308 0.230 RESID 47 (A): CA 55.387 55.387 54.291 1.096 RESID 47 (A): CB 18.979 18.979 18.591 0.388 RESID 47 (A): H 8.413 8.413 8.352 0.061 RESID 48 (S): N 109.024 109.024 112.734 -3.710 RESID 48 (S): HA 4.352 4.352 4.689 -0.337 RESID 48 (S): C 176.056 176.056 174.168 1.888 RESID 48 (S): CA 59.977 59.977 58.906 1.071 RESID 48 (S): CB 63.838 63.838 64.597 -0.758 RESID 48 (S): H 8.030 8.030 7.558 0.472 RESID 49 (G): N 108.121 108.121 108.313 -0.192 RESID 49 (G): C 174.820 174.820 175.083 -0.263 RESID 49 (G): CA 45.193 45.193 45.223 -0.030 RESID 49 (G): H 8.048 8.048 7.595 0.453 RESID 50 (G): N 111.955 111.955 110.270 1.685 RESID 50 (G): C 174.975 174.975 174.097 0.878 RESID 50 (G): CA 46.182 46.182 46.394 -0.212 RESID 50 (G): H 8.409 8.409 8.325 0.084 RESID 51 (A): N 126.247 126.247 122.285 3.962 RESID 51 (A): HA 3.819 3.819 4.661 -0.842 RESID 51 (A): C 179.697 179.697 179.011 0.686 RESID 51 (A): CA 55.060 55.060 52.374 2.686 RESID 51 (A): CB 18.279 18.279 20.009 -1.730 RESID 51 (A): H 9.119 9.119 7.698 1.421 RESID 52 (S): N 111.975 111.975 117.241 -5.266 RESID 52 (S): HA 4.222 4.222 4.296 -0.074 RESID 52 (S): C 174.983 174.983 174.790 0.193 RESID 52 (S): CA 60.814 60.814 60.739 0.075 RESID 52 (S): CB 62.977 62.977 63.115 -0.139 RESID 52 (S): H 8.231 8.231 8.508 -0.277 RESID 53 (A): N 122.484 122.484 121.551 0.933 RESID 53 (A): HA 4.402 4.402 4.464 -0.062 RESID 53 (A): C 177.391 177.391 178.061 -0.670 RESID 53 (A): CA 52.127 52.127 52.210 -0.083 RESID 53 (A): CB 19.946 19.946 19.127 0.819 RESID 53 (A): H 7.602 7.602 7.915 -0.313 RESID 54 (L): N 117.414 117.414 120.649 -3.235 RESID 54 (L): HA 3.879 3.879 4.069 -0.190 RESID 54 (L): C 174.434 174.434 175.983 -1.549 RESID 54 (L): CA 60.315 60.315 60.515 -0.200 RESID 54 (L): CB 39.620 39.620 39.534 0.086 RESID 54 (L): H 7.408 7.408 7.557 -0.149 RESID 55 (P): HA 4.191 4.191 4.384 -0.193 RESID 55 (P): CA 66.934 66.934 64.977 1.957 RESID 55 (P): CB 31.050 31.050 31.043 0.007 RESID 56 (S): N 113.559 113.559 112.657 0.902 RESID 56 (S): HA 4.234 4.234 4.481 -0.247 RESID 56 (S): C 176.552 176.552 174.979 1.573 RESID 56 (S): CA 61.233 61.233 60.393 0.840 RESID 56 (S): CB 62.733 62.733 63.534 -0.801 RESID 56 (S): H 7.834 7.834 7.441 0.393 RESID 57 (V): N 123.292 123.292 122.185 1.107 RESID 57 (V): HA 3.743 3.743 4.297 -0.554 RESID 57 (V): C 178.042 178.042 177.770 0.272 RESID 57 (V): CA 66.460 66.460 64.544 1.916 RESID 57 (V): CB 31.768 31.768 32.433 -0.665 RESID 57 (V): H 8.263 8.263 7.775 0.488 RESID 58 (I): N 118.510 118.510 120.166 -1.656 RESID 58 (I): HA 3.684 3.684 3.720 -0.036 RESID 58 (I): C 176.221 176.221 178.201 -1.980 RESID 58 (I): CA 65.082 65.082 66.100 -1.018 RESID 58 (I): CB 37.349 37.349 37.763 -0.414 RESID 58 (I): H 8.873 8.873 8.378 0.495 RESID 59 (S): N 114.238 114.238 112.832 1.406 RESID 59 (S): HA 4.305 4.305 4.632 -0.327 RESID 59 (S): C 177.534 177.534 176.327 1.207 RESID 59 (S): CA 61.586 61.586 60.380 1.206 RESID 59 (S): CB 62.951 62.951 63.211 -0.260 RESID 59 (S): H 7.388 7.388 8.652 -1.264 RESID 60 (N): N 120.810 120.810 120.885 -0.075 RESID 60 (N): HA 4.360 4.360 4.659 -0.299 RESID 60 (N): C 178.616 178.616 177.587 1.029 RESID 60 (N): CA 56.715 56.715 55.717 0.998 RESID 60 (N): CB 38.996 38.996 38.666 0.330 RESID 60 (N): H 8.147 8.147 7.823 0.324 RESID 61 (I): N 121.116 121.116 121.089 0.027 RESID 61 (I): HA 3.521 3.521 3.665 -0.144 RESID 61 (I): C 176.972 176.972 177.554 -0.582 RESID 61 (I): CA 66.562 66.562 65.400 1.162 RESID 61 (I): CB 39.006 39.006 37.917 1.089 RESID 61 (I): H 8.642 8.642 7.867 0.775 RESID 62 (Y): N 119.953 119.953 120.127 -0.174 RESID 62 (Y): HA 3.623 3.623 3.983 -0.360 RESID 62 (Y): C 176.828 176.828 177.554 -0.726 RESID 62 (Y): CA 63.083 63.083 61.605 1.478 RESID 62 (Y): CB 38.975 38.975 38.390 0.585 RESID 62 (Y): H 9.192 9.192 8.095 1.097 RESID 63 (S): N 111.464 111.464 114.364 -2.900 RESID 63 (S): HA 4.035 4.035 4.242 -0.207 RESID 63 (S): C 177.325 177.325 177.152 0.173 RESID 63 (S): CA 62.027 62.027 61.697 0.330 RESID 63 (S): CB 62.565 62.565 62.331 0.234 RESID 63 (S): H 8.320 8.320 7.969 0.351 RESID 64 (G): N 110.383 110.383 109.402 0.981 RESID 64 (G): C 175.581 175.581 176.139 -0.558 RESID 64 (G): CA 47.314 47.314 46.817 0.497 RESID 64 (G): H 7.724 7.724 7.387 0.337 RESID 65 (V): N 124.665 124.665 121.730 2.935 RESID 65 (V): HA 3.244 3.244 3.755 -0.511 RESID 65 (V): C 180.072 180.072 177.762 2.310 RESID 65 (V): CA 67.004 67.004 65.215 1.789 RESID 65 (V): CB 31.708 31.708 31.306 0.402 RESID 65 (V): H 8.584 8.584 7.547 1.037 RESID 66 (V): N 120.803 120.803 119.211 1.592 RESID 66 (V): HA 3.723 3.723 3.606 0.117 RESID 66 (V): C 179.829 179.829 178.657 1.172 RESID 66 (V): CA 66.215 66.215 65.407 0.808 RESID 66 (V): CB 31.755 31.755 30.481 1.274 RESID 66 (V): H 8.305 8.305 7.840 0.465 RESID 67 (A): N 123.266 123.266 122.124 1.142 RESID 67 (A): HA 4.164 4.164 4.181 -0.017 RESID 67 (A): C 178.560 178.560 178.821 -0.261 RESID 67 (A): CA 54.424 54.424 54.365 0.059 RESID 67 (A): CB 18.011 18.011 18.155 -0.144 RESID 67 (A): H 7.979 7.979 7.900 0.079 RESID 68 (S): N 112.669 112.669 113.706 -1.037 RESID 68 (S): HA 4.436 4.436 4.273 0.163 RESID 68 (S): C 174.555 174.555 175.250 -0.695 RESID 68 (S): CA 59.634 59.634 59.224 0.410 RESID 68 (S): CB 63.943 63.943 63.714 0.229 RESID 68 (S): H 7.674 7.674 7.350 0.324 RESID 69 (G): N 109.146 109.146 108.782 0.364 RESID 69 (G): C 173.904 173.904 174.634 -0.730 RESID 69 (G): CA 45.231 45.231 44.750 0.481 RESID 69 (G): H 7.939 7.939 7.521 0.418 RESID 70 (V): N 119.926 119.926 119.242 0.684 RESID 70 (V): HA 3.910 3.910 4.349 -0.439 RESID 70 (V): C 174.997 174.997 175.731 -0.734 RESID 70 (V): CA 62.284 62.284 61.098 1.186 RESID 70 (V): CB 32.424 32.424 33.554 -1.130 RESID 70 (V): H 6.723 6.723 7.408 -0.685 RESID 71 (S): N 120.581 120.581 117.754 2.827 RESID 71 (S): HA 4.386 4.386 4.483 -0.097 RESID 71 (S): C 175.559 175.559 175.356 0.203 RESID 71 (S): CA 58.441 58.441 57.252 1.188 RESID 71 (S): CB 64.632 64.632 64.514 0.118 RESID 71 (S): H 8.577 8.577 8.350 0.227 RESID 72 (S): N 117.898 117.898 118.096 -0.198 RESID 72 (S): HA 4.083 4.083 4.111 -0.028 RESID 72 (S): C 176.255 176.255 176.246 0.009 RESID 72 (S): CA 61.586 61.586 61.818 -0.232 RESID 72 (S): CB 62.622 62.622 63.172 -0.550 RESID 72 (S): H 8.889 8.889 8.725 0.164 RESID 73 (N): N 118.976 118.976 118.851 0.125 RESID 73 (N): HA 4.657 4.657 4.379 0.278 RESID 73 (N): C 176.506 176.506 177.530 -1.024 RESID 73 (N): CA 56.061 56.061 55.869 0.192 RESID 73 (N): CB 38.000 38.000 38.367 -0.367 RESID 73 (N): H 8.519 8.519 8.324 0.195 RESID 74 (E): N 118.543 118.543 119.021 -0.478 RESID 74 (E): HA 4.110 4.110 4.139 -0.029 RESID 74 (E): C 176.994 176.994 177.907 -0.913 RESID 74 (E): CA 58.026 58.026 58.149 -0.123 RESID 74 (E): CB 31.363 31.363 29.409 1.954 RESID 74 (E): H 7.768 7.768 7.683 0.085 RESID 75 (A): N 121.901 121.901 124.462 -2.561 RESID 75 (A): HA 3.690 3.690 3.953 -0.263 RESID 75 (A): C 178.318 178.318 179.159 -0.841 RESID 75 (A): CA 55.228 55.228 55.269 -0.041 RESID 75 (A): CB 18.641 18.641 18.350 0.291 RESID 75 (A): H 8.069 8.069 8.245 -0.176 RESID 76 (L): N 117.360 117.360 119.294 -1.934 RESID 76 (L): HA 4.110 4.110 4.193 -0.083 RESID 76 (L): C 177.854 177.854 178.672 -0.818 RESID 76 (L): CA 58.014 58.014 57.695 0.319 RESID 76 (L): CB 40.768 40.768 42.066 -1.298 RESID 76 (L): H 8.121 8.121 7.649 0.472 RESID 77 (I): N 116.714 116.714 119.211 -2.497 RESID 77 (I): HA 3.452 3.452 3.639 -0.188 RESID 77 (I): C 176.883 176.883 178.025 -1.142 RESID 77 (I): CA 64.258 64.258 64.916 -0.658 RESID 77 (I): CB 36.742 36.742 37.063 -0.321 RESID 77 (I): H 7.607 7.607 7.356 0.251 RESID 78 (Q): N 119.338 119.338 119.732 -0.394 RESID 78 (Q): HA 3.632 3.632 3.880 -0.248 RESID 78 (Q): C 177.521 177.521 178.211 -0.690 RESID 78 (Q): CA 60.320 60.320 59.406 0.914 RESID 78 (Q): CB 28.175 28.175 28.589 -0.414 RESID 78 (Q): H 8.119 8.119 8.467 -0.348 RESID 79 (A): N 119.218 119.218 121.995 -2.777 RESID 79 (A): HA 3.872 3.872 4.030 -0.158 RESID 79 (A): C 179.311 179.311 179.871 -0.560 RESID 79 (A): CA 54.825 54.825 55.018 -0.193 RESID 79 (A): CB 17.819 17.819 18.406 -0.587 RESID 79 (A): H 8.639 8.639 7.545 1.094 RESID 80 (L): N 116.262 116.262 118.267 -2.005 RESID 80 (L): HA 3.899 3.899 4.008 -0.108 RESID 80 (L): C 178.914 178.914 179.045 -0.131 RESID 80 (L): CA 58.011 58.011 57.332 0.679 RESID 80 (L): CB 41.615 41.615 41.817 -0.202 RESID 80 (L): H 8.450 8.450 7.540 0.910 RESID 81 (L): N 118.995 118.995 120.002 -1.007 RESID 81 (L): HA 3.972 3.972 3.903 0.069 RESID 81 (L): C 180.127 180.127 179.543 0.584 RESID 81 (L): CA 57.983 57.983 58.276 -0.293 RESID 81 (L): CB 42.543 42.543 41.179 1.363 RESID 81 (L): H 8.151 8.151 8.318 -0.167 RESID 82 (E): N 124.890 124.890 119.596 5.294 RESID 82 (E): HA 3.633 3.633 4.155 -0.522 RESID 82 (E): C 178.505 178.505 179.300 -0.795 RESID 82 (E): CA 61.300 61.300 58.890 2.410 RESID 82 (E): CB 29.779 29.779 29.513 0.266 RESID 82 (E): H 8.659 8.659 8.202 0.457 RESID 83 (L): N 121.487 121.487 121.222 0.265 RESID 83 (L): HA 3.820 3.820 4.185 -0.365 RESID 83 (L): C 178.163 178.163 178.709 -0.546 RESID 83 (L): CA 58.155 58.155 57.708 0.447 RESID 83 (L): CB 41.634 41.634 41.566 0.068 RESID 83 (L): H 8.658 8.658 7.427 1.231 RESID 84 (L): N 118.904 118.904 118.580 0.324 RESID 84 (L): HA 3.786 3.786 4.208 -0.422 RESID 84 (L): C 178.064 178.064 178.374 -0.310 RESID 84 (L): CA 58.663 58.663 57.061 1.602 RESID 84 (L): CB 42.205 42.205 40.856 1.349 RESID 84 (L): H 8.803 8.803 8.335 0.468 RESID 85 (S): N 114.347 114.347 114.563 -0.216 RESID 85 (S): HA 4.211 4.211 4.503 -0.292 RESID 85 (S): C 174.633 174.633 175.959 -1.326 RESID 85 (S): CA 62.957 62.957 59.808 3.149 RESID 85 (S): CB 62.947 62.947 64.456 -1.509 RESID 85 (S): H 7.879 7.879 7.738 0.141 RESID 86 (A): N 124.206 124.206 126.530 -2.324 RESID 86 (A): HA 3.770 3.770 4.079 -0.309 RESID 86 (A): C 178.538 178.538 179.379 -0.841 RESID 86 (A): CA 55.366 55.366 55.429 -0.063 RESID 86 (A): CB 17.344 17.344 18.545 -1.201 RESID 86 (A): H 8.199 8.199 7.729 0.470 RESID 87 (L): N 116.463 116.463 116.066 0.397 RESID 87 (L): HA 3.821 3.821 4.132 -0.311 RESID 87 (L): C 178.709 178.709 178.575 0.134 RESID 87 (L): CA 58.354 58.354 57.726 0.628 RESID 87 (L): CB 42.594 42.594 40.278 2.316 RESID 87 (L): H 8.140 8.140 7.452 0.688 RESID 88 (V): N 118.854 118.854 120.916 -2.062 RESID 88 (V): HA 3.403 3.403 3.575 -0.172 RESID 88 (V): C 177.766 177.766 178.003 -0.237 RESID 88 (V): CA 66.665 66.665 66.860 -0.195 RESID 88 (V): CB 31.447 31.447 31.425 0.022 RESID 88 (V): H 8.716 8.716 7.472 1.244 RESID 89 (H): N 121.227 121.227 119.705 1.522 RESID 89 (H): HA 4.039 4.039 4.253 -0.214 RESID 89 (H): C 178.880 178.880 177.063 1.817 RESID 89 (H): CA 61.322 61.322 60.197 1.125 RESID 89 (H): CB 31.748 31.748 30.269 1.479 RESID 89 (H): H 8.664 8.664 7.863 0.801 RESID 90 (V): N 118.094 118.094 117.812 0.282 RESID 90 (V): HA 3.567 3.567 3.907 -0.340 RESID 90 (V): C 177.733 177.733 177.602 0.131 RESID 90 (V): CA 66.830 66.830 65.514 1.316 RESID 90 (V): CB 31.600 31.600 31.389 0.211 RESID 90 (V): H 7.994 7.994 7.565 0.429 RESID 91 (L): N 119.672 119.672 120.912 -1.240 RESID 91 (L): HA 3.832 3.832 4.027 -0.195 RESID 91 (L): C 178.869 178.869 179.076 -0.207 RESID 91 (L): CA 57.758 57.758 57.805 -0.047 RESID 91 (L): CB 41.939 41.939 40.099 1.840 RESID 91 (L): H 8.393 8.393 8.481 -0.088 RESID 92 (S): N 113.554 113.554 114.745 -1.191 RESID 92 (S): HA 4.297 4.297 4.228 0.069 RESID 92 (S): C 174.500 174.500 175.723 -1.223 RESID 92 (S): CA 61.410 61.410 60.957 0.453 RESID 92 (S): CB 63.254 63.254 62.983 0.271 RESID 92 (S): H 7.900 7.900 7.816 0.084 RESID 93 (S): N 115.055 115.055 114.789 0.266 RESID 93 (S): HA 4.704 4.704 4.564 0.140 RESID 93 (S): C 173.044 173.044 173.998 -0.954 RESID 93 (S): CA 57.967 57.967 58.543 -0.576 RESID 93 (S): CB 64.574 64.574 64.279 0.295 RESID 93 (S): H 7.420 7.420 7.514 -0.094 RESID 94 (A): N 124.504 124.504 124.077 0.427 RESID 94 (A): HA 4.629 4.629 4.287 0.342 RESID 94 (A): C 176.199 176.199 177.610 -1.411 RESID 94 (A): CA 51.469 51.469 53.158 -1.689 RESID 94 (A): CB 21.620 21.620 19.105 2.515 RESID 94 (A): H 7.476 7.476 7.099 0.377 RESID 95 (S): N 115.739 115.739 113.696 2.043 RESID 95 (S): HA 4.758 4.758 4.079 0.679 RESID 95 (S): C 174.136 174.136 174.702 -0.566 RESID 95 (S): CA 57.343 57.343 58.802 -1.459 RESID 95 (S): CB 63.303 63.303 60.265 3.038 RESID 95 (S): H 8.483 8.483 7.758 0.725 RESID 96 (I): N 128.288 128.288 121.930 6.358 RESID 96 (I): HA 3.993 3.993 4.008 -0.015 RESID 96 (I): C 175.868 175.868 177.082 -1.214 RESID 96 (I): CA 61.362 61.362 62.158 -0.796 RESID 96 (I): CB 38.613 38.613 38.900 -0.287 RESID 96 (I): H 8.869 8.869 8.336 0.533 RESID 97 (G): N 115.495 115.495 115.864 -0.369 RESID 97 (G): C 173.022 173.022 173.668 -0.646 RESID 97 (G): CA 44.870 44.870 44.978 -0.108 RESID 97 (G): H 8.272 8.272 8.525 -0.253 RESID 98 (N): N 120.819 120.819 119.965 0.854 RESID 98 (N): HA 4.648 4.648 4.873 -0.225 RESID 98 (N): C 174.809 174.809 174.300 0.509 RESID 98 (N): CA 53.426 53.426 52.635 0.791 RESID 98 (N): CB 38.665 38.665 39.544 -0.879 RESID 98 (N): H 8.420 8.420 8.357 0.063 RESID 99 (V): N 122.960 122.960 124.665 -1.705 RESID 99 (V): HA 4.174 4.174 4.185 -0.011 RESID 99 (V): C 174.500 174.500 175.842 -1.342 RESID 99 (V): CA 61.368 61.368 62.090 -0.722 RESID 99 (V): CB 33.406 33.406 32.759 0.647 RESID 99 (V): H 8.292 8.292 8.380 -0.088 RESID 100 (S): N 120.723 120.723 119.699 1.024 RESID 100 (S): HA 4.756 4.756 4.638 0.118 RESID 100 (S): C 174.235 174.235 174.941 -0.706 RESID 100 (S): CA 56.687 56.687 57.228 -0.541 RESID 100 (S): CB 64.904 64.904 63.788 1.115 RESID 100 (S): H 8.644 8.644 8.546 0.098 RESID 101 (S): N 117.236 117.236 124.190 -6.954 RESID 101 (S): HA 4.130 4.130 4.563 -0.433 RESID 101 (S): CA 59.000 59.000 58.082 0.918 RESID 101 (S): CB 63.104 63.104 62.350 0.754 RESID 102 (V): N 124.874 124.874 120.545 4.329 RESID 102 (V): HA 3.821 3.821 4.259 -0.438 RESID 102 (V): C 177.545 177.545 175.866 1.679 RESID 102 (V): CA 64.582 64.582 62.136 2.446 RESID 102 (V): CB 31.480 31.480 33.046 -1.566 RESID 102 (V): H 8.090 8.090 7.891 0.199 RESID 103 (G): N 114.589 114.589 113.568 1.021 RESID 103 (G): C 176.387 176.387 175.315 1.072 RESID 103 (G): CA 45.686 45.686 45.507 0.179 RESID 103 (G): H 9.051 9.051 8.564 0.487 RESID 104 (V): N 121.976 121.976 120.111 1.865 RESID 104 (V): HA 3.348 3.348 3.566 -0.218 RESID 104 (V): C 176.045 176.045 176.986 -0.941 RESID 104 (V): CA 65.889 65.889 64.498 1.391 RESID 104 (V): CB 31.265 31.265 31.763 -0.498 RESID 104 (V): H 7.753 7.753 7.972 -0.219 RESID 105 (D): N 117.868 117.868 119.191 -1.323 RESID 105 (D): HA 4.151 4.151 4.292 -0.141 RESID 105 (D): C 178.406 178.406 178.122 0.284 RESID 105 (D): CA 56.710 56.710 57.566 -0.856 RESID 105 (D): CB 38.652 38.652 40.688 -2.036 RESID 105 (D): H 8.719 8.719 8.803 -0.084 RESID 106 (S): N 117.500 117.500 113.317 4.183 RESID 106 (S): HA 4.306 4.306 4.276 0.030 RESID 106 (S): C 176.784 176.784 176.462 0.322 RESID 106 (S): CA 61.523 61.523 61.666 -0.143 RESID 106 (S): CB 62.480 62.480 62.811 -0.331 RESID 106 (S): H 7.685 7.685 7.912 -0.227 RESID 107 (T): N 121.741 121.741 119.635 2.106 RESID 107 (T): HA 4.373 4.373 4.111 0.262 RESID 107 (T): C 176.227 176.227 176.300 -0.073 RESID 107 (T): CA 66.648 66.648 65.750 0.898 RESID 107 (T): CB 66.884 66.884 68.739 -1.855 RESID 107 (T): H 8.024 8.024 7.308 0.716 RESID 108 (L): N 122.175 122.175 121.754 0.421 RESID 108 (L): HA 3.916 3.916 3.917 -0.001 RESID 108 (L): C 178.560 178.560 178.578 -0.018 RESID 108 (L): CA 59.169 59.169 58.044 1.125 RESID 108 (L): CB 41.029 41.029 41.536 -0.507 RESID 108 (L): H 8.475 8.475 8.429 0.046 RESID 109 (N): N 116.499 116.499 117.108 -0.609 RESID 109 (N): HA 4.486 4.486 4.662 -0.176 RESID 109 (N): C 177.181 177.181 177.438 -0.257 RESID 109 (N): CA 56.499 56.499 55.762 0.737 RESID 109 (N): CB 38.985 38.985 38.694 0.291 RESID 109 (N): H 7.567 7.567 7.784 -0.217 RESID 110 (V): N 121.382 121.382 120.172 1.210 RESID 110 (V): HA 3.877 3.877 3.813 0.064 RESID 110 (V): C 180.116 180.116 177.853 2.263 RESID 110 (V): CA 66.236 66.236 65.857 0.379 RESID 110 (V): CB 31.560 31.560 31.303 0.257 RESID 110 (V): H 7.978 7.978 7.598 0.380 RESID 111 (V): N 123.748 123.748 119.839 3.909 RESID 111 (V): HA 3.358 3.358 3.861 -0.503 RESID 111 (V): C 177.424 177.424 178.686 -1.262 RESID 111 (V): CA 68.182 68.182 64.845 3.337 RESID 111 (V): CB 31.106 31.106 31.340 -0.234 RESID 111 (V): H 8.228 8.228 7.390 0.838 RESID 112 (Q): N 120.331 120.331 118.861 1.470 RESID 112 (Q): HA 3.598 3.598 3.968 -0.370 RESID 112 (Q): C 178.329 178.329 177.871 0.458 RESID 112 (Q): CA 60.309 60.309 59.251 1.058 RESID 112 (Q): CB 30.141 30.141 28.204 1.937 RESID 112 (Q): H 8.719 8.719 7.778 0.941 RESID 113 (D): N 117.931 117.931 118.334 -0.403 RESID 113 (D): HA 4.350 4.350 4.411 -0.061 RESID 113 (D): C 178.406 178.406 177.131 1.275 RESID 113 (D): CA 57.029 57.029 57.461 -0.431 RESID 113 (D): CB 41.294 41.294 40.919 0.375 RESID 113 (D): H 8.410 8.410 7.923 0.487 RESID 114 (S): N 113.798 113.798 114.247 -0.449 RESID 114 (S): HA 4.310 4.310 4.339 -0.029 RESID 114 (S): C 175.416 175.416 175.980 -0.564 RESID 114 (S): CA 61.981 61.981 60.296 1.685 RESID 114 (S): CB 63.618 63.618 63.185 0.432 RESID 114 (S): H 7.973 7.973 7.424 0.549 RESID 115 (V): N 115.306 115.306 120.902 -5.596 RESID 115 (V): HA 4.207 4.207 4.419 -0.212 RESID 115 (V): C 177.325 177.325 177.221 0.104 RESID 115 (V): CA 63.264 63.264 62.126 1.138 RESID 115 (V): CB 32.367 32.367 32.610 -0.243 RESID 115 (V): H 8.090 8.090 7.724 0.366 RESID 116 (G): N 107.952 107.952 109.327 -1.375 RESID 116 (G): C 175.129 175.129 174.818 0.311 RESID 116 (G): CA 47.830 47.830 47.634 0.196 RESID 116 (G): H 7.991 7.991 7.967 0.024 RESID 117 (Q): N 116.191 116.191 117.558 -1.367 RESID 117 (Q): HA 4.053 4.053 4.016 0.037 RESID 117 (Q): C 176.056 176.056 175.984 0.072 RESID 117 (Q): CA 57.056 57.056 57.150 -0.094 RESID 117 (Q): CB 28.492 28.492 27.662 0.830 RESID 117 (Q): H 7.721 7.721 8.046 -0.325 RESID 118 (Y): N 116.504 116.504 118.839 -2.335 RESID 118 (Y): HA 4.226 4.226 4.431 -0.205 RESID 118 (Y): C 174.919 174.919 177.411 -2.492 RESID 118 (Y): CA 58.651 58.651 59.232 -0.581 RESID 118 (Y): CB 38.991 38.991 40.106 -1.115 RESID 118 (Y): H 7.685 7.685 7.900 -0.215 RESID 119 (V): N 115.145 115.145 117.543 -2.398 RESID 119 (V): HA 4.194 4.194 3.971 0.223 RESID 119 (V): C 174.666 174.666 177.199 -2.533 RESID 119 (V): CA 61.962 61.962 64.061 -2.099 RESID 119 (V): CB 32.617 32.617 31.943 0.674 RESID 119 (V): H 7.132 7.132 7.922 -0.790 N HA C CA CB H RESID -2 (N): 0.846 ----- 0.430 0.497 ----- -0.160 RESID 2 (T): -5.235 -0.356 0.843 -0.760 0.828 -0.225 RESID 3 (S): -2.337 ----- 0.586 1.778 ----- -0.160 RESID 5 (G): -0.243 ----- -0.201 0.248 ----- 0.038 RESID 6 (Y): -4.363 0.070 -0.264 -0.154 0.983 -0.047 RESID 7 (G): -3.120 ----- 0.627 0.007 ----- -0.153 RESID 8 (Y): -3.391 -0.257 1.304 0.541 -0.301 -0.434 RESID 9 (G): -1.101 ----- -0.721 0.012 ----- -0.228 RESID 10 (T): -2.279 0.080 -0.824 -0.091 0.790 -0.585 RESID 11 (S): -1.918 -0.081 0.631 -0.323 2.095 0.210 RESID 12 (A): 1.710 -0.154 1.550 0.633 -0.927 0.289 RESID 13 (A): 0.644 -0.104 -0.364 -0.045 0.662 -0.093 RESID 14 (A): -4.024 0.339 -0.437 -0.900 1.865 -0.392 RESID 15 (G): -1.018 ----- 0.533 0.778 ----- 0.020 RESID 16 (A): -1.668 -0.358 2.310 1.527 -0.368 0.386 RESID 17 (G): -2.111 ----- 0.212 0.022 ----- -0.203 RESID 18 (V): -4.331 -0.027 -0.167 1.470 0.325 -0.322 RESID 19 (A): 7.844 0.837 1.829 -0.532 2.307 0.557 RESID 20 (A): 4.147 -0.354 0.357 1.043 -1.116 0.608 RESID 21 (G): -6.561 ----- -0.822 -1.240 ----- -0.688 RESID 22 (S): -4.110 -0.228 2.245 0.635 0.124 -0.083 RESID 23 (Y): 1.733 0.086 1.029 0.793 -1.551 1.295 RESID 24 (A): -3.086 -0.785 1.764 3.034 -1.455 -0.506 RESID 25 (G): -2.885 ----- -0.189 0.292 ----- 0.281 RESID 26 (A): -1.862 -0.049 -1.432 -0.412 0.691 -0.767 RESID 27 (V): -0.772 -0.383 1.197 0.406 0.416 -0.411 RESID 28 (N): -0.262 -0.150 -0.548 0.009 0.593 0.231 RESID 29 (R): -2.438 0.033 -0.710 0.151 0.218 0.017 RESID 30 (L): 2.957 -0.252 -2.692 0.844 -0.857 -0.201 RESID 31 (S): -6.199 0.013 0.633 -0.993 0.014 -0.569 RESID 32 (S): 1.926 -0.342 0.255 1.279 1.311 0.388 RESID 33 (A): -1.230 -0.034 1.480 0.318 -0.828 0.145 RESID 34 (E): -1.705 0.024 0.015 1.084 -0.444 1.168 RESID 35 (A): 1.813 -0.204 -0.490 0.552 1.079 -0.432 RESID 36 (A): -1.827 -0.169 1.063 0.529 -0.855 -0.281 RESID 37 (S): 1.005 0.018 0.397 0.016 -0.296 0.136 RESID 38 (R): 1.991 -0.150 0.785 1.489 1.446 0.281 RESID 39 (V): 1.037 -0.281 1.161 1.734 -0.199 0.146 RESID 40 (S): -0.153 0.067 0.261 1.386 0.011 0.176 RESID 41 (S): 0.449 -0.146 -0.721 0.679 0.080 0.217 RESID 42 (N): -2.666 -0.017 -2.411 0.847 1.448 -0.182 RESID 43 (I): -1.139 -0.108 -0.105 -0.193 0.150 -1.389 RESID 44 (A): 0.573 0.036 2.087 1.108 -0.814 0.329 RESID 45 (A): 0.610 -0.191 0.718 0.775 -0.751 0.411 RESID 46 (I): -2.136 -0.233 -0.858 -1.227 -0.126 -0.358 RESID 47 (A): -0.705 -0.226 0.230 1.096 0.388 0.061 RESID 48 (S): -3.710 -0.337 1.888 1.071 -0.758 0.472 RESID 49 (G): -0.192 ----- -0.263 -0.030 ----- 0.453 RESID 50 (G): 1.685 ----- 0.878 -0.212 ----- 0.084 RESID 51 (A): 3.962 -0.842 0.686 2.686 -1.730 1.421 RESID 52 (S): -5.266 -0.074 0.193 0.075 -0.139 -0.277 RESID 53 (A): 0.933 -0.062 -0.670 -0.083 0.819 -0.313 RESID 54 (L): -3.235 -0.190 -1.549 -0.200 0.086 -0.149 RESID 55 (P): ----- -0.193 ----- 1.957 0.007 ----- RESID 56 (S): 0.902 -0.247 1.573 0.840 -0.801 0.393 RESID 57 (V): 1.107 -0.554 0.272 1.916 -0.665 0.488 RESID 58 (I): -1.656 -0.036 -1.980 -1.018 -0.414 0.495 RESID 59 (S): 1.406 -0.327 1.207 1.206 -0.260 -1.264 RESID 60 (N): -0.075 -0.299 1.029 0.998 0.330 0.324 RESID 61 (I): 0.027 -0.144 -0.582 1.162 1.089 0.775 RESID 62 (Y): -0.174 -0.360 -0.726 1.478 0.585 1.097 RESID 63 (S): -2.900 -0.207 0.173 0.330 0.234 0.351 RESID 64 (G): 0.981 ----- -0.558 0.497 ----- 0.337 RESID 65 (V): 2.935 -0.511 2.310 1.789 0.402 1.037 RESID 66 (V): 1.592 0.117 1.172 0.808 1.274 0.465 RESID 67 (A): 1.142 -0.017 -0.261 0.059 -0.144 0.079 RESID 68 (S): -1.037 0.163 -0.695 0.410 0.229 0.324 RESID 69 (G): 0.364 ----- -0.730 0.481 ----- 0.418 RESID 70 (V): 0.684 -0.439 -0.734 1.186 -1.130 -0.685 RESID 71 (S): 2.827 -0.097 0.203 1.188 0.118 0.227 RESID 72 (S): -0.198 -0.028 0.009 -0.232 -0.550 0.164 RESID 73 (N): 0.125 0.278 -1.024 0.192 -0.367 0.195 RESID 74 (E): -0.478 -0.029 -0.913 -0.123 1.954 0.085 RESID 75 (A): -2.561 -0.263 -0.841 -0.041 0.291 -0.176 RESID 76 (L): -1.934 -0.083 -0.818 0.319 -1.298 0.472 RESID 77 (I): -2.497 -0.188 -1.142 -0.658 -0.321 0.251 RESID 78 (Q): -0.394 -0.248 -0.690 0.914 -0.414 -0.348 RESID 79 (A): -2.777 -0.158 -0.560 -0.193 -0.587 1.094 RESID 80 (L): -2.005 -0.108 -0.131 0.679 -0.202 0.910 RESID 81 (L): -1.007 0.069 0.584 -0.293 1.363 -0.167 RESID 82 (E): 5.294 -0.522 -0.795 2.410 0.266 0.457 RESID 83 (L): 0.265 -0.365 -0.546 0.447 0.068 1.231 RESID 84 (L): 0.324 -0.422 -0.310 1.602 1.349 0.468 RESID 85 (S): -0.216 -0.292 -1.326 3.149 -1.509 0.141 RESID 86 (A): -2.324 -0.309 -0.841 -0.063 -1.201 0.470 RESID 87 (L): 0.397 -0.311 0.134 0.628 2.316 0.688 RESID 88 (V): -2.062 -0.172 -0.237 -0.195 0.022 1.244 RESID 89 (H): 1.522 -0.214 1.817 1.125 1.479 0.801 RESID 90 (V): 0.282 -0.340 0.131 1.316 0.211 0.429 RESID 91 (L): -1.240 -0.195 -0.207 -0.047 1.840 -0.088 RESID 92 (S): -1.191 0.069 -1.223 0.453 0.271 0.084 RESID 93 (S): 0.266 0.140 -0.954 -0.576 0.295 -0.094 RESID 94 (A): 0.427 0.342 -1.411 -1.689 2.515 0.377 RESID 95 (S): 2.043 0.679 -0.566 -1.459 3.038 0.725 RESID 96 (I): 6.358 -0.015 -1.214 -0.796 -0.287 0.533 RESID 97 (G): -0.369 ----- -0.646 -0.108 ----- -0.253 RESID 98 (N): 0.854 -0.225 0.509 0.791 -0.879 0.063 RESID 99 (V): -1.705 -0.011 -1.342 -0.722 0.647 -0.088 RESID 100 (S): 1.024 0.118 -0.706 -0.541 1.115 0.098 RESID 101 (S): -6.954 -0.433 ----- 0.918 0.754 ----- RESID 102 (V): 4.329 -0.438 1.679 2.446 -1.566 0.199 RESID 103 (G): 1.021 ----- 1.072 0.179 ----- 0.487 RESID 104 (V): 1.865 -0.218 -0.941 1.391 -0.498 -0.219 RESID 105 (D): -1.323 -0.141 0.284 -0.856 -2.036 -0.084 RESID 106 (S): 4.183 0.030 0.322 -0.143 -0.331 -0.227 RESID 107 (T): 2.106 0.262 -0.073 0.898 -1.855 0.716 RESID 108 (L): 0.421 -0.001 -0.018 1.125 -0.507 0.046 RESID 109 (N): -0.609 -0.176 -0.257 0.737 0.291 -0.217 RESID 110 (V): 1.210 0.064 2.263 0.379 0.257 0.380 RESID 111 (V): 3.909 -0.503 -1.262 3.337 -0.234 0.838 RESID 112 (Q): 1.470 -0.370 0.458 1.058 1.937 0.941 RESID 113 (D): -0.403 -0.061 1.275 -0.431 0.375 0.487 RESID 114 (S): -0.449 -0.029 -0.564 1.685 0.432 0.549 RESID 115 (V): -5.596 -0.212 0.104 1.138 -0.243 0.366 RESID 116 (G): -1.375 ----- 0.311 0.196 ----- 0.024 RESID 117 (Q): -1.367 0.037 0.072 -0.094 0.830 -0.325 RESID 118 (Y): -2.335 -0.205 -2.492 -0.581 -1.115 -0.215 RESID 119 (V): -2.398 0.223 -2.533 -2.099 0.674 -0.790 DATA CS_STAT_INFO N RMS: 2.576 ppm Count: 117 Average Difference: 0.439 +/- 2.549 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 130 Average Difference: 0.107 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 116 Average Difference: 0.001 +/- 1.069 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 118 Average Difference: -0.482 +/- 0.976 ppm DATA CS_STAT_INFO CB RMS: 1.019 ppm Count: 103 Average Difference: -0.148 +/- 1.013 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 116 Average Difference: -0.153 +/- 0.504 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID -4 (S): CB 63.876 63.876 64.244 -0.368 RESID -2 (N): N 118.808 118.808 120.821 -2.013 RESID -2 (N): C 175.184 175.184 175.549 -0.365 RESID -2 (N): CA 53.399 53.399 53.288 0.111 RESID -2 (N): H 8.307 8.307 8.313 -0.006 RESID 2 (T): N 116.876 116.876 121.067 -4.191 RESID 2 (T): HA 4.348 4.348 4.317 0.031 RESID 2 (T): C 174.600 174.600 174.621 -0.021 RESID 2 (T): CA 61.785 61.785 64.493 -2.708 RESID 2 (T): CB 69.800 69.800 68.737 1.063 RESID 2 (T): H 8.176 8.176 8.174 0.002 RESID 3 (S): N 117.968 117.968 121.200 -3.232 RESID 3 (S): C 174.732 174.732 173.918 0.814 RESID 3 (S): CA 58.585 58.585 57.420 1.165 RESID 3 (S): H 8.248 8.248 8.352 -0.104 RESID 5 (G): N 108.381 108.381 107.272 1.109 RESID 5 (G): C 173.728 173.728 174.155 -0.427 RESID 5 (G): CA 45.215 45.215 46.057 -0.842 RESID 5 (G): H 8.134 8.134 9.427 -1.293 RESID 6 (Y): N 120.011 120.011 121.571 -1.560 RESID 6 (Y): HA 4.464 4.464 5.050 -0.586 RESID 6 (Y): C 176.232 176.232 175.801 0.431 RESID 6 (Y): CA 58.175 58.175 56.556 1.619 RESID 6 (Y): CB 38.764 38.764 39.538 -0.774 RESID 6 (Y): H 8.096 8.096 7.960 0.136 RESID 7 (G): N 110.530 110.530 110.343 0.187 RESID 7 (G): C 173.772 173.772 173.248 0.524 RESID 7 (G): CA 45.222 45.222 44.735 0.487 RESID 7 (G): H 8.283 8.283 8.519 -0.236 RESID 8 (Y): N 120.132 120.132 121.375 -1.243 RESID 8 (Y): HA 4.483 4.483 4.676 -0.193 RESID 8 (Y): C 176.420 176.420 176.627 -0.207 RESID 8 (Y): CA 58.334 58.334 57.620 0.714 RESID 8 (Y): CB 38.745 38.745 39.517 -0.772 RESID 8 (Y): H 7.987 7.987 8.598 -0.611 RESID 9 (G): N 110.831 110.831 109.856 0.975 RESID 9 (G): C 174.335 174.335 174.590 -0.255 RESID 9 (G): CA 45.449 45.449 44.972 0.477 RESID 9 (G): H 8.400 8.400 8.368 0.032 RESID 10 (T): N 113.216 113.216 112.035 1.181 RESID 10 (T): HA 4.366 4.366 4.345 0.021 RESID 10 (T): C 174.721 174.721 173.904 0.817 RESID 10 (T): CA 61.829 61.829 62.515 -0.686 RESID 10 (T): CB 69.881 69.881 69.201 0.680 RESID 10 (T): H 8.012 8.012 7.912 0.100 RESID 11 (S): N 117.904 117.904 120.371 -2.467 RESID 11 (S): HA 4.414 4.414 4.680 -0.266 RESID 11 (S): C 174.335 174.335 172.770 1.565 RESID 11 (S): CA 58.363 58.363 57.845 0.518 RESID 11 (S): CB 63.911 63.911 64.065 -0.154 RESID 11 (S): H 8.342 8.342 8.624 -0.282 RESID 12 (A): N 126.003 126.003 123.468 2.535 RESID 12 (A): HA 4.238 4.238 4.767 -0.529 RESID 12 (A): C 177.468 177.468 176.332 1.136 RESID 12 (A): CA 52.772 52.772 52.241 0.531 RESID 12 (A): CB 19.088 19.088 19.352 -0.264 RESID 12 (A): H 8.274 8.274 8.509 -0.235 RESID 13 (A): N 122.954 122.954 124.818 -1.864 RESID 13 (A): HA 4.225 4.225 4.467 -0.242 RESID 13 (A): C 178.207 178.207 175.966 2.241 RESID 13 (A): CA 52.579 52.579 51.624 0.955 RESID 13 (A): CB 19.291 19.291 20.828 -1.537 RESID 13 (A): H 8.121 8.121 8.091 0.030 RESID 14 (A): N 123.733 123.733 121.388 2.345 RESID 14 (A): HA 4.257 4.257 4.457 -0.200 RESID 14 (A): C 178.227 178.227 178.177 0.050 RESID 14 (A): CA 52.749 52.749 51.474 1.275 RESID 14 (A): CB 19.276 19.276 19.841 -0.565 RESID 14 (A): H 8.262 8.262 8.279 -0.017 RESID 15 (G): N 108.014 108.014 107.015 0.999 RESID 15 (G): C 173.849 173.849 173.514 0.335 RESID 15 (G): CA 45.311 45.311 45.295 0.016 RESID 15 (G): H 8.239 8.239 8.414 -0.175 RESID 16 (A): N 123.529 123.529 125.427 -1.898 RESID 16 (A): HA 4.298 4.298 4.760 -0.462 RESID 16 (A): C 178.108 178.108 176.654 1.454 RESID 16 (A): CA 52.711 52.711 51.031 1.680 RESID 16 (A): CB 19.316 19.316 21.548 -2.232 RESID 16 (A): H 8.102 8.102 7.895 0.207 RESID 17 (G): N 108.099 108.099 106.734 1.365 RESID 17 (G): C 174.081 174.081 174.299 -0.218 RESID 17 (G): CA 45.235 45.235 45.282 -0.047 RESID 17 (G): H 8.356 8.356 8.418 -0.062 RESID 18 (V): N 119.220 119.220 122.111 -2.891 RESID 18 (V): HA 4.067 4.067 4.189 -0.122 RESID 18 (V): C 175.946 175.946 175.431 0.515 RESID 18 (V): CA 62.283 62.283 61.116 1.167 RESID 18 (V): CB 32.764 32.764 33.267 -0.502 RESID 18 (V): H 7.899 7.899 7.524 0.375 RESID 19 (A): N 127.804 127.804 121.392 6.412 RESID 19 (A): HA 4.287 4.287 3.736 0.551 RESID 19 (A): C 177.303 177.303 175.788 1.515 RESID 19 (A): CA 52.460 52.460 53.449 -0.989 RESID 19 (A): CB 19.299 19.299 17.334 1.965 RESID 19 (A): H 8.377 8.377 8.186 0.191 RESID 20 (A): N 123.602 123.602 120.124 3.478 RESID 20 (A): HA 4.279 4.279 4.703 -0.424 RESID 20 (A): C 178.086 178.086 177.313 0.773 RESID 20 (A): CA 52.752 52.752 51.192 1.560 RESID 20 (A): CB 19.315 19.315 20.632 -1.317 RESID 20 (A): H 8.261 8.261 7.887 0.374 RESID 21 (G): N 108.033 108.033 114.097 -6.064 RESID 21 (G): C 174.213 174.213 174.994 -0.781 RESID 21 (G): CA 45.291 45.291 46.403 -1.111 RESID 21 (G): H 8.323 8.323 8.921 -0.598 RESID 22 (S): N 115.596 115.596 121.549 -5.953 RESID 22 (S): HA 4.369 4.369 4.640 -0.271 RESID 22 (S): C 175.328 175.328 172.986 2.342 RESID 22 (S): CA 58.686 58.686 57.255 1.431 RESID 22 (S): CB 63.915 63.915 63.105 0.810 RESID 22 (S): H 8.118 8.118 8.009 0.109 RESID 23 (Y): N 121.490 121.490 120.582 0.908 RESID 23 (Y): HA 4.769 4.769 5.160 -0.391 RESID 23 (Y): C 175.890 175.890 174.859 1.031 RESID 23 (Y): CA 57.724 57.724 56.151 1.573 RESID 23 (Y): CB 37.863 37.863 37.792 0.071 RESID 23 (Y): H 8.620 8.620 7.164 1.456 RESID 24 (A): N 121.940 121.940 127.792 -5.852 RESID 24 (A): HA 3.881 3.881 4.715 -0.834 RESID 24 (A): C 179.366 179.366 177.861 1.505 RESID 24 (A): CA 55.393 55.393 51.881 3.512 RESID 24 (A): CB 18.540 18.540 20.959 -2.419 RESID 24 (A): H 8.127 8.127 8.687 -0.560 RESID 25 (G): N 106.527 106.527 107.951 -1.424 RESID 25 (G): C 175.074 175.074 175.289 -0.215 RESID 25 (G): CA 47.197 47.197 47.184 0.013 RESID 25 (G): H 8.647 8.647 8.264 0.383 RESID 26 (A): N 122.752 122.752 122.397 0.355 RESID 26 (A): HA 4.027 4.027 4.178 -0.151 RESID 26 (A): C 177.490 177.490 178.877 -1.387 RESID 26 (A): CA 54.536 54.536 54.492 0.044 RESID 26 (A): CB 18.976 18.976 18.376 0.600 RESID 26 (A): H 7.552 7.552 8.190 -0.638 RESID 27 (V): N 113.110 113.110 114.372 -1.262 RESID 27 (V): HA 3.461 3.461 3.930 -0.469 RESID 27 (V): C 179.366 179.366 177.844 1.522 RESID 27 (V): CA 65.563 65.563 64.692 0.871 RESID 27 (V): CB 32.095 32.095 31.569 0.527 RESID 27 (V): H 7.283 7.283 7.305 -0.022 RESID 28 (N): N 119.671 119.671 119.834 -0.163 RESID 28 (N): HA 4.355 4.355 4.474 -0.119 RESID 28 (N): C 177.667 177.667 177.154 0.513 RESID 28 (N): CA 56.091 56.091 55.961 0.130 RESID 28 (N): CB 38.320 38.320 38.029 0.291 RESID 28 (N): H 8.374 8.374 7.964 0.410 RESID 29 (R): N 116.957 116.957 118.849 -1.892 RESID 29 (R): HA 4.118 4.118 4.183 -0.065 RESID 29 (R): C 177.457 177.457 177.410 0.047 RESID 29 (R): CA 58.695 58.695 57.458 1.237 RESID 29 (R): CB 30.137 30.137 29.724 0.413 RESID 29 (R): H 7.860 7.860 7.695 0.165 RESID 30 (L): N 121.060 121.060 119.010 2.050 RESID 30 (L): HA 3.954 3.954 4.233 -0.279 RESID 30 (L): C 174.975 174.975 177.804 -2.829 RESID 30 (L): CA 57.222 57.222 56.675 0.547 RESID 30 (L): CB 40.958 40.958 41.957 -0.999 RESID 30 (L): H 7.524 7.524 7.747 -0.223 RESID 31 (S): N 106.764 106.764 113.776 -7.012 RESID 31 (S): HA 4.523 4.523 4.481 0.042 RESID 31 (S): C 174.666 174.666 173.916 0.750 RESID 31 (S): CA 57.680 57.680 58.101 -0.421 RESID 31 (S): CB 63.290 63.290 61.578 1.712 RESID 31 (S): H 7.046 7.046 7.851 -0.805 RESID 32 (S): N 117.235 117.235 116.116 1.119 RESID 32 (S): HA 4.383 4.383 4.633 -0.250 RESID 32 (S): C 174.677 174.677 174.213 0.464 RESID 32 (S): CA 58.027 58.027 57.197 0.830 RESID 32 (S): CB 66.069 66.069 64.565 1.504 RESID 32 (S): H 7.721 7.721 7.973 -0.252 RESID 33 (A): N 126.048 126.048 124.303 1.745 RESID 33 (A): HA 4.098 4.098 4.244 -0.146 RESID 33 (A): C 180.822 180.822 179.479 1.343 RESID 33 (A): CA 54.741 54.741 54.588 0.153 RESID 33 (A): CB 18.029 18.029 18.818 -0.789 RESID 33 (A): H 8.980 8.980 8.746 0.234 RESID 34 (E): N 117.978 117.978 119.671 -1.693 RESID 34 (E): HA 3.935 3.935 3.885 0.050 RESID 34 (E): C 178.560 178.560 178.642 -0.082 RESID 34 (E): CA 60.374 60.374 59.117 1.256 RESID 34 (E): CB 28.813 28.813 29.245 -0.433 RESID 34 (E): H 8.993 8.993 8.132 0.861 RESID 35 (A): N 123.748 123.748 121.867 1.881 RESID 35 (A): HA 4.051 4.051 4.297 -0.246 RESID 35 (A): C 179.101 179.101 179.568 -0.467 RESID 35 (A): CA 55.419 55.419 54.985 0.434 RESID 35 (A): CB 19.284 19.284 18.278 1.006 RESID 35 (A): H 7.443 7.443 8.331 -0.888 RESID 36 (A): N 118.503 118.503 119.961 -1.458 RESID 36 (A): HA 3.755 3.755 3.924 -0.169 RESID 36 (A): C 180.745 180.745 179.803 0.942 RESID 36 (A): CA 55.541 55.541 55.056 0.485 RESID 36 (A): CB 17.026 17.026 17.968 -0.942 RESID 36 (A): H 7.484 7.484 7.770 -0.286 RESID 37 (S): N 114.688 114.688 113.946 0.742 RESID 37 (S): HA 4.170 4.170 4.294 -0.124 RESID 37 (S): C 177.214 177.214 176.899 0.315 RESID 37 (S): CA 61.628 61.628 60.699 0.929 RESID 37 (S): CB 62.653 62.653 63.138 -0.485 RESID 37 (S): H 8.178 8.178 7.946 0.232 RESID 38 (R): N 123.817 123.817 121.285 2.532 RESID 38 (R): HA 4.004 4.004 4.104 -0.100 RESID 38 (R): C 179.564 179.564 178.240 1.324 RESID 38 (R): CA 60.657 60.657 59.089 1.568 RESID 38 (R): CB 31.813 31.813 30.556 1.257 RESID 38 (R): H 7.882 7.882 8.118 -0.236 RESID 39 (V): N 120.446 120.446 118.832 1.614 RESID 39 (V): HA 3.329 3.329 3.694 -0.365 RESID 39 (V): C 178.505 178.505 177.623 0.882 RESID 39 (V): CA 68.194 68.194 66.516 1.678 RESID 39 (V): CB 31.570 31.570 31.957 -0.387 RESID 39 (V): H 8.543 8.543 8.299 0.244 RESID 40 (S): N 114.009 114.009 114.596 -0.587 RESID 40 (S): HA 4.080 4.080 3.978 0.102 RESID 40 (S): C 176.340 176.340 176.335 0.005 RESID 40 (S): CA 62.940 62.940 62.111 0.829 RESID 40 (S): CB 62.953 62.953 62.594 0.359 RESID 40 (S): H 8.602 8.602 7.986 0.616 RESID 41 (S): N 114.648 114.648 115.453 -0.805 RESID 41 (S): HA 4.333 4.333 4.428 -0.095 RESID 41 (S): C 174.390 174.390 175.103 -0.713 RESID 41 (S): CA 60.828 60.828 59.498 1.329 RESID 41 (S): CB 63.563 63.563 63.140 0.423 RESID 41 (S): H 8.003 8.003 7.757 0.246 RESID 42 (N): N 117.849 117.849 119.160 -1.311 RESID 42 (N): HA 4.964 4.964 4.897 0.067 RESID 42 (N): C 174.677 174.677 177.153 -2.476 RESID 42 (N): CA 55.363 55.363 54.000 1.363 RESID 42 (N): CB 42.266 42.266 40.519 1.747 RESID 42 (N): H 7.600 7.600 7.873 -0.273 RESID 43 (I): N 116.952 116.952 118.699 -1.747 RESID 43 (I): HA 3.671 3.671 3.719 -0.048 RESID 43 (I): C 176.773 176.773 177.126 -0.353 RESID 43 (I): CA 65.227 65.227 65.258 -0.031 RESID 43 (I): CB 37.410 37.410 37.164 0.246 RESID 43 (I): H 7.336 7.336 8.471 -1.135 RESID 44 (A): N 122.396 122.396 121.483 0.913 RESID 44 (A): HA 4.036 4.036 3.998 0.038 RESID 44 (A): C 180.304 180.304 178.847 1.457 RESID 44 (A): CA 55.388 55.388 54.765 0.623 RESID 44 (A): CB 17.488 17.488 18.007 -0.519 RESID 44 (A): H 8.617 8.617 8.358 0.259 RESID 45 (A): N 120.804 120.804 120.625 0.179 RESID 45 (A): HA 4.053 4.053 4.189 -0.136 RESID 45 (A): C 180.591 180.591 179.911 0.680 RESID 45 (A): CA 54.752 54.752 54.213 0.539 RESID 45 (A): CB 18.617 18.617 18.961 -0.344 RESID 45 (A): H 7.913 7.913 7.450 0.463 RESID 46 (I): N 117.637 117.637 119.584 -1.947 RESID 46 (I): HA 3.628 3.628 3.870 -0.242 RESID 46 (I): C 177.612 177.612 178.481 -0.869 RESID 46 (I): CA 63.279 63.279 64.440 -1.161 RESID 46 (I): CB 37.660 37.660 37.862 -0.202 RESID 46 (I): H 7.313 7.313 7.619 -0.306 RESID 47 (A): N 121.493 121.493 122.285 -0.792 RESID 47 (A): HA 3.944 3.944 4.152 -0.208 RESID 47 (A): C 178.538 178.538 178.315 0.223 RESID 47 (A): CA 55.387 55.387 54.467 0.920 RESID 47 (A): CB 18.979 18.979 18.391 0.588 RESID 47 (A): H 8.413 8.413 8.407 0.006 RESID 48 (S): N 109.024 109.024 112.645 -3.621 RESID 48 (S): HA 4.352 4.352 4.613 -0.261 RESID 48 (S): C 176.056 176.056 174.526 1.530 RESID 48 (S): CA 59.977 59.977 58.629 1.348 RESID 48 (S): CB 63.838 63.838 64.094 -0.256 RESID 48 (S): H 8.030 8.030 7.535 0.495 RESID 49 (G): N 108.121 108.121 107.730 0.391 RESID 49 (G): C 174.820 174.820 174.917 -0.097 RESID 49 (G): CA 45.193 45.193 45.283 -0.090 RESID 49 (G): H 8.048 8.048 7.517 0.531 RESID 50 (G): N 111.955 111.955 110.033 1.922 RESID 50 (G): C 174.975 174.975 174.040 0.935 RESID 50 (G): CA 46.182 46.182 46.333 -0.151 RESID 50 (G): H 8.409 8.409 8.357 0.052 RESID 51 (A): N 126.247 126.247 122.843 3.404 RESID 51 (A): HA 3.819 3.819 4.458 -0.639 RESID 51 (A): C 179.697 179.697 178.948 0.749 RESID 51 (A): CA 55.060 55.060 52.551 2.509 RESID 51 (A): CB 18.279 18.279 19.926 -1.647 RESID 51 (A): H 9.119 9.119 7.572 1.547 RESID 52 (S): N 111.975 111.975 117.179 -5.204 RESID 52 (S): HA 4.222 4.222 4.222 0.000 RESID 52 (S): C 174.983 174.983 175.303 -0.320 RESID 52 (S): CA 60.814 60.814 61.259 -0.445 RESID 52 (S): CB 62.977 62.977 62.984 -0.007 RESID 52 (S): H 8.231 8.231 8.762 -0.531 RESID 53 (A): N 122.484 122.484 121.499 0.985 RESID 53 (A): HA 4.402 4.402 4.359 0.043 RESID 53 (A): C 177.391 177.391 178.483 -1.092 RESID 53 (A): CA 52.127 52.127 52.795 -0.668 RESID 53 (A): CB 19.946 19.946 18.682 1.264 RESID 53 (A): H 7.602 7.602 8.000 -0.398 RESID 54 (L): N 117.414 117.414 120.458 -3.044 RESID 54 (L): HA 3.879 3.879 4.055 -0.176 RESID 54 (L): C 174.434 174.434 176.079 -1.645 RESID 54 (L): CA 60.315 60.315 60.465 -0.150 RESID 54 (L): CB 39.620 39.620 39.445 0.175 RESID 54 (L): H 7.408 7.408 7.647 -0.239 RESID 55 (P): HA 4.191 4.191 4.323 -0.132 RESID 55 (P): CA 66.934 66.934 65.431 1.503 RESID 55 (P): CB 31.050 31.050 31.050 0.000 RESID 56 (S): N 113.559 113.559 112.596 0.963 RESID 56 (S): HA 4.234 4.234 4.361 -0.127 RESID 56 (S): C 176.552 176.552 175.504 1.048 RESID 56 (S): CA 61.233 61.233 60.827 0.406 RESID 56 (S): CB 62.733 62.733 63.427 -0.694 RESID 56 (S): H 7.834 7.834 7.346 0.488 RESID 57 (V): N 123.292 123.292 120.457 2.835 RESID 57 (V): HA 3.743 3.743 3.989 -0.246 RESID 57 (V): C 178.042 178.042 177.255 0.787 RESID 57 (V): CA 66.460 66.460 65.161 1.299 RESID 57 (V): CB 31.768 31.768 32.779 -1.011 RESID 57 (V): H 8.263 8.263 7.782 0.481 RESID 58 (I): N 118.510 118.510 120.344 -1.834 RESID 58 (I): HA 3.684 3.684 3.697 -0.013 RESID 58 (I): C 176.221 176.221 178.055 -1.834 RESID 58 (I): CA 65.082 65.082 66.029 -0.947 RESID 58 (I): CB 37.349 37.349 37.787 -0.438 RESID 58 (I): H 8.873 8.873 8.502 0.371 RESID 59 (S): N 114.238 114.238 113.137 1.101 RESID 59 (S): HA 4.305 4.305 4.453 -0.148 RESID 59 (S): C 177.534 177.534 176.371 1.163 RESID 59 (S): CA 61.586 61.586 60.776 0.810 RESID 59 (S): CB 62.951 62.951 63.158 -0.207 RESID 59 (S): H 7.388 7.388 8.517 -1.129 RESID 60 (N): N 120.810 120.810 120.619 0.191 RESID 60 (N): HA 4.360 4.360 4.625 -0.265 RESID 60 (N): C 178.616 178.616 177.674 0.942 RESID 60 (N): CA 56.715 56.715 55.773 0.942 RESID 60 (N): CB 38.996 38.996 38.547 0.449 RESID 60 (N): H 8.147 8.147 7.805 0.342 RESID 61 (I): N 121.116 121.116 121.053 0.063 RESID 61 (I): HA 3.521 3.521 3.665 -0.144 RESID 61 (I): C 176.972 176.972 177.721 -0.749 RESID 61 (I): CA 66.562 66.562 65.262 1.300 RESID 61 (I): CB 39.006 39.006 38.017 0.989 RESID 61 (I): H 8.642 8.642 7.736 0.906 RESID 62 (Y): N 119.953 119.953 120.341 -0.388 RESID 62 (Y): HA 3.623 3.623 3.991 -0.368 RESID 62 (Y): C 176.828 176.828 177.478 -0.650 RESID 62 (Y): CA 63.083 63.083 61.714 1.369 RESID 62 (Y): CB 38.975 38.975 38.229 0.746 RESID 62 (Y): H 9.192 9.192 8.165 1.027 RESID 63 (S): N 111.464 111.464 114.051 -2.587 RESID 63 (S): HA 4.035 4.035 4.153 -0.118 RESID 63 (S): C 177.325 177.325 177.012 0.313 RESID 63 (S): CA 62.027 62.027 61.298 0.729 RESID 63 (S): CB 62.565 62.565 62.368 0.197 RESID 63 (S): H 8.320 8.320 8.018 0.302 RESID 64 (G): N 110.383 110.383 109.030 1.353 RESID 64 (G): C 175.581 175.581 176.206 -0.625 RESID 64 (G): CA 47.314 47.314 46.795 0.519 RESID 64 (G): H 7.724 7.724 7.423 0.301 RESID 65 (V): N 124.665 124.665 122.215 2.450 RESID 65 (V): HA 3.244 3.244 3.761 -0.517 RESID 65 (V): C 180.072 180.072 177.770 2.302 RESID 65 (V): CA 67.004 67.004 64.958 2.046 RESID 65 (V): CB 31.708 31.708 31.299 0.409 RESID 65 (V): H 8.584 8.584 7.480 1.104 RESID 66 (V): N 120.803 120.803 120.107 0.696 RESID 66 (V): HA 3.723 3.723 3.588 0.135 RESID 66 (V): C 179.829 179.829 178.490 1.339 RESID 66 (V): CA 66.215 66.215 66.000 0.215 RESID 66 (V): CB 31.755 31.755 30.926 0.829 RESID 66 (V): H 8.305 8.305 7.775 0.530 RESID 67 (A): N 123.266 123.266 121.907 1.359 RESID 67 (A): HA 4.164 4.164 4.131 0.033 RESID 67 (A): C 178.560 178.560 178.874 -0.314 RESID 67 (A): CA 54.424 54.424 54.588 -0.164 RESID 67 (A): CB 18.011 18.011 17.912 0.099 RESID 67 (A): H 7.979 7.979 8.001 -0.022 RESID 68 (S): N 112.669 112.669 114.030 -1.361 RESID 68 (S): HA 4.436 4.436 4.302 0.134 RESID 68 (S): C 174.555 174.555 175.168 -0.613 RESID 68 (S): CA 59.634 59.634 58.993 0.641 RESID 68 (S): CB 63.943 63.943 63.652 0.291 RESID 68 (S): H 7.674 7.674 7.768 -0.094 RESID 69 (G): N 109.146 109.146 108.177 0.969 RESID 69 (G): C 173.904 173.904 173.833 0.071 RESID 69 (G): CA 45.231 45.231 44.834 0.397 RESID 69 (G): H 7.939 7.939 7.611 0.328 RESID 70 (V): N 119.926 119.926 118.636 1.290 RESID 70 (V): HA 3.910 3.910 4.419 -0.509 RESID 70 (V): C 174.997 174.997 175.581 -0.584 RESID 70 (V): CA 62.284 62.284 60.355 1.929 RESID 70 (V): CB 32.424 32.424 34.062 -1.638 RESID 70 (V): H 6.723 6.723 7.397 -0.674 RESID 71 (S): N 120.581 120.581 118.153 2.428 RESID 71 (S): HA 4.386 4.386 4.485 -0.099 RESID 71 (S): C 175.559 175.559 175.385 0.174 RESID 71 (S): CA 58.441 58.441 57.203 1.238 RESID 71 (S): CB 64.632 64.632 64.537 0.095 RESID 71 (S): H 8.577 8.577 8.308 0.269 RESID 72 (S): N 117.898 117.898 118.249 -0.351 RESID 72 (S): HA 4.083 4.083 4.153 -0.070 RESID 72 (S): C 176.255 176.255 176.058 0.197 RESID 72 (S): CA 61.586 61.586 61.834 -0.248 RESID 72 (S): CB 62.622 62.622 63.267 -0.645 RESID 72 (S): H 8.889 8.889 8.792 0.097 RESID 73 (N): N 118.976 118.976 118.787 0.189 RESID 73 (N): HA 4.657 4.657 4.381 0.276 RESID 73 (N): C 176.506 176.506 177.405 -0.899 RESID 73 (N): CA 56.061 56.061 55.948 0.113 RESID 73 (N): CB 38.000 38.000 38.326 -0.326 RESID 73 (N): H 8.519 8.519 8.548 -0.029 RESID 74 (E): N 118.543 118.543 119.138 -0.595 RESID 74 (E): HA 4.110 4.110 3.924 0.186 RESID 74 (E): C 176.994 176.994 177.983 -0.989 RESID 74 (E): CA 58.026 58.026 58.521 -0.495 RESID 74 (E): CB 31.363 31.363 29.388 1.975 RESID 74 (E): H 7.768 7.768 7.657 0.111 RESID 75 (A): N 121.901 121.901 124.230 -2.329 RESID 75 (A): HA 3.690 3.690 3.916 -0.226 RESID 75 (A): C 178.318 178.318 179.291 -0.973 RESID 75 (A): CA 55.228 55.228 55.328 -0.100 RESID 75 (A): CB 18.641 18.641 18.328 0.313 RESID 75 (A): H 8.069 8.069 8.409 -0.340 RESID 76 (L): N 117.360 117.360 119.645 -2.285 RESID 76 (L): HA 4.110 4.110 4.144 -0.034 RESID 76 (L): C 177.854 177.854 178.742 -0.888 RESID 76 (L): CA 58.014 58.014 57.852 0.162 RESID 76 (L): CB 40.768 40.768 41.995 -1.227 RESID 76 (L): H 8.121 8.121 8.018 0.103 RESID 77 (I): N 116.714 116.714 119.174 -2.460 RESID 77 (I): HA 3.452 3.452 3.606 -0.154 RESID 77 (I): C 176.883 176.883 178.017 -1.134 RESID 77 (I): CA 64.258 64.258 64.907 -0.649 RESID 77 (I): CB 36.742 36.742 36.820 -0.078 RESID 77 (I): H 7.607 7.607 7.676 -0.069 RESID 78 (Q): N 119.338 119.338 119.620 -0.282 RESID 78 (Q): HA 3.632 3.632 3.887 -0.255 RESID 78 (Q): C 177.521 177.521 178.233 -0.712 RESID 78 (Q): CA 60.320 60.320 59.383 0.937 RESID 78 (Q): CB 28.175 28.175 28.561 -0.386 RESID 78 (Q): H 8.119 8.119 8.510 -0.391 RESID 79 (A): N 119.218 119.218 122.318 -3.100 RESID 79 (A): HA 3.872 3.872 4.019 -0.147 RESID 79 (A): C 179.311 179.311 179.760 -0.449 RESID 79 (A): CA 54.825 54.825 55.144 -0.319 RESID 79 (A): CB 17.819 17.819 18.367 -0.548 RESID 79 (A): H 8.639 8.639 7.622 1.017 RESID 80 (L): N 116.262 116.262 118.648 -2.386 RESID 80 (L): HA 3.899 3.899 3.937 -0.038 RESID 80 (L): C 178.914 178.914 179.188 -0.274 RESID 80 (L): CA 58.011 58.011 57.523 0.488 RESID 80 (L): CB 41.615 41.615 41.651 -0.036 RESID 80 (L): H 8.450 8.450 7.750 0.700 RESID 81 (L): N 118.995 118.995 119.937 -0.942 RESID 81 (L): HA 3.972 3.972 3.867 0.105 RESID 81 (L): C 180.127 180.127 179.292 0.835 RESID 81 (L): CA 57.983 57.983 58.360 -0.377 RESID 81 (L): CB 42.543 42.543 41.132 1.411 RESID 81 (L): H 8.151 8.151 8.441 -0.290 RESID 82 (E): N 124.890 124.890 119.458 5.432 RESID 82 (E): HA 3.633 3.633 4.038 -0.405 RESID 82 (E): C 178.505 178.505 179.398 -0.893 RESID 82 (E): CA 61.300 61.300 59.261 2.039 RESID 82 (E): CB 29.779 29.779 29.547 0.232 RESID 82 (E): H 8.659 8.659 8.082 0.577 RESID 83 (L): N 121.487 121.487 121.231 0.256 RESID 83 (L): HA 3.820 3.820 4.111 -0.291 RESID 83 (L): C 178.163 178.163 178.887 -0.724 RESID 83 (L): CA 58.155 58.155 57.891 0.264 RESID 83 (L): CB 41.634 41.634 41.401 0.233 RESID 83 (L): H 8.658 8.658 7.876 0.782 RESID 84 (L): N 118.904 118.904 116.633 2.271 RESID 84 (L): HA 3.786 3.786 4.173 -0.387 RESID 84 (L): C 178.064 178.064 178.148 -0.084 RESID 84 (L): CA 58.663 58.663 56.566 2.097 RESID 84 (L): CB 42.205 42.205 40.625 1.580 RESID 84 (L): H 8.803 8.803 8.505 0.298 RESID 85 (S): N 114.347 114.347 114.358 -0.011 RESID 85 (S): HA 4.211 4.211 4.503 -0.292 RESID 85 (S): C 174.633 174.633 175.370 -0.737 RESID 85 (S): CA 62.957 62.957 60.917 2.040 RESID 85 (S): CB 62.947 62.947 63.896 -0.949 RESID 85 (S): H 7.879 7.879 7.270 0.609 RESID 86 (A): N 124.206 124.206 125.786 -1.580 RESID 86 (A): HA 3.770 3.770 4.055 -0.285 RESID 86 (A): C 178.538 178.538 179.110 -0.572 RESID 86 (A): CA 55.366 55.366 55.438 -0.071 RESID 86 (A): CB 17.344 17.344 18.398 -1.054 RESID 86 (A): H 8.199 8.199 7.622 0.577 RESID 87 (L): N 116.463 116.463 115.102 1.361 RESID 87 (L): HA 3.821 3.821 4.207 -0.386 RESID 87 (L): C 178.709 178.709 178.514 0.195 RESID 87 (L): CA 58.354 58.354 57.673 0.681 RESID 87 (L): CB 42.594 42.594 40.359 2.235 RESID 87 (L): H 8.140 8.140 7.560 0.580 RESID 88 (V): N 118.854 118.854 119.780 -0.926 RESID 88 (V): HA 3.403 3.403 3.700 -0.297 RESID 88 (V): C 177.766 177.766 178.057 -0.291 RESID 88 (V): CA 66.665 66.665 66.748 -0.082 RESID 88 (V): CB 31.447 31.447 31.454 -0.007 RESID 88 (V): H 8.716 8.716 7.590 1.126 RESID 89 (H): N 121.227 121.227 119.369 1.858 RESID 89 (H): HA 4.039 4.039 4.356 -0.317 RESID 89 (H): C 178.880 178.880 178.017 0.863 RESID 89 (H): CA 61.322 61.322 59.845 1.477 RESID 89 (H): CB 31.748 31.748 30.302 1.446 RESID 89 (H): H 8.664 8.664 7.797 0.867 RESID 90 (V): N 118.094 118.094 117.974 0.120 RESID 90 (V): HA 3.567 3.567 3.843 -0.276 RESID 90 (V): C 177.733 177.733 177.366 0.367 RESID 90 (V): CA 66.830 66.830 65.505 1.325 RESID 90 (V): CB 31.600 31.600 31.698 -0.098 RESID 90 (V): H 7.994 7.994 7.628 0.366 RESID 91 (L): N 119.672 119.672 120.362 -0.690 RESID 91 (L): HA 3.832 3.832 4.069 -0.237 RESID 91 (L): C 178.869 178.869 178.988 -0.119 RESID 91 (L): CA 57.758 57.758 57.551 0.207 RESID 91 (L): CB 41.939 41.939 40.246 1.693 RESID 91 (L): H 8.393 8.393 7.899 0.494 RESID 92 (S): N 113.554 113.554 113.350 0.204 RESID 92 (S): HA 4.297 4.297 4.214 0.083 RESID 92 (S): C 174.500 174.500 175.693 -1.193 RESID 92 (S): CA 61.410 61.410 60.822 0.588 RESID 92 (S): CB 63.254 63.254 63.075 0.179 RESID 92 (S): H 7.900 7.900 7.722 0.178 RESID 93 (S): N 115.055 115.055 115.391 -0.336 RESID 93 (S): HA 4.704 4.704 4.547 0.157 RESID 93 (S): C 173.044 173.044 174.408 -1.364 RESID 93 (S): CA 57.967 57.967 58.836 -0.869 RESID 93 (S): CB 64.574 64.574 64.037 0.537 RESID 93 (S): H 7.420 7.420 7.484 -0.064 RESID 94 (A): N 124.504 124.504 125.587 -1.083 RESID 94 (A): HA 4.629 4.629 4.231 0.398 RESID 94 (A): C 176.199 176.199 177.681 -1.482 RESID 94 (A): CA 51.469 51.469 53.154 -1.685 RESID 94 (A): CB 21.620 21.620 19.183 2.437 RESID 94 (A): H 7.476 7.476 7.483 -0.007 RESID 95 (S): N 115.739 115.739 114.333 1.406 RESID 95 (S): HA 4.758 4.758 4.144 0.614 RESID 95 (S): C 174.136 174.136 174.244 -0.108 RESID 95 (S): CA 57.343 57.343 58.779 -1.436 RESID 95 (S): CB 63.303 63.303 61.217 2.086 RESID 95 (S): H 8.483 8.483 7.834 0.649 RESID 96 (I): N 128.288 128.288 121.838 6.450 RESID 96 (I): HA 3.993 3.993 4.076 -0.083 RESID 96 (I): C 175.868 175.868 176.215 -0.347 RESID 96 (I): CA 61.362 61.362 62.272 -0.910 RESID 96 (I): CB 38.613 38.613 38.803 -0.190 RESID 96 (I): H 8.869 8.869 8.466 0.403 RESID 97 (G): N 115.495 115.495 116.082 -0.587 RESID 97 (G): C 173.022 173.022 173.861 -0.839 RESID 97 (G): CA 44.870 44.870 45.071 -0.201 RESID 97 (G): H 8.272 8.272 8.578 -0.306 RESID 98 (N): N 120.819 120.819 120.865 -0.046 RESID 98 (N): HA 4.648 4.648 4.918 -0.270 RESID 98 (N): C 174.809 174.809 174.474 0.335 RESID 98 (N): CA 53.426 53.426 52.526 0.900 RESID 98 (N): CB 38.665 38.665 39.466 -0.801 RESID 98 (N): H 8.420 8.420 8.328 0.092 RESID 99 (V): N 122.960 122.960 123.540 -0.580 RESID 99 (V): HA 4.174 4.174 4.375 -0.201 RESID 99 (V): C 174.500 174.500 176.149 -1.649 RESID 99 (V): CA 61.368 61.368 61.851 -0.483 RESID 99 (V): CB 33.406 33.406 33.098 0.308 RESID 99 (V): H 8.292 8.292 8.515 -0.223 RESID 100 (S): N 120.723 120.723 120.218 0.505 RESID 100 (S): HA 4.756 4.756 4.646 0.110 RESID 100 (S): C 174.235 174.235 174.537 -0.302 RESID 100 (S): CA 56.687 56.687 58.015 -1.328 RESID 100 (S): CB 64.904 64.904 63.944 0.960 RESID 100 (S): H 8.644 8.644 8.470 0.174 RESID 101 (S): N 117.236 117.236 115.815 1.421 RESID 101 (S): HA 4.130 4.130 4.693 -0.563 RESID 101 (S): CA 59.000 59.000 58.328 0.672 RESID 101 (S): CB 63.104 63.104 64.273 -1.169 RESID 102 (V): N 124.874 124.874 123.478 1.396 RESID 102 (V): HA 3.821 3.821 4.158 -0.337 RESID 102 (V): C 177.545 177.545 176.374 1.171 RESID 102 (V): CA 64.582 64.582 62.118 2.464 RESID 102 (V): CB 31.480 31.480 30.802 0.678 RESID 102 (V): H 8.090 8.090 7.416 0.674 RESID 103 (G): N 114.589 114.589 114.698 -0.109 RESID 103 (G): C 176.387 176.387 175.424 0.963 RESID 103 (G): CA 45.686 45.686 44.888 0.798 RESID 103 (G): H 9.051 9.051 8.485 0.566 RESID 104 (V): N 121.976 121.976 121.094 0.882 RESID 104 (V): HA 3.348 3.348 3.666 -0.318 RESID 104 (V): C 176.045 176.045 176.830 -0.785 RESID 104 (V): CA 65.889 65.889 65.413 0.476 RESID 104 (V): CB 31.265 31.265 31.206 0.059 RESID 104 (V): H 7.753 7.753 7.782 -0.029 RESID 105 (D): N 117.868 117.868 118.155 -0.287 RESID 105 (D): HA 4.151 4.151 4.321 -0.170 RESID 105 (D): C 178.406 178.406 178.002 0.404 RESID 105 (D): CA 56.710 56.710 57.352 -0.643 RESID 105 (D): CB 38.652 38.652 40.798 -2.147 RESID 105 (D): H 8.719 8.719 8.767 -0.048 RESID 106 (S): N 117.500 117.500 113.040 4.460 RESID 106 (S): HA 4.306 4.306 4.464 -0.158 RESID 106 (S): C 176.784 176.784 176.249 0.535 RESID 106 (S): CA 61.523 61.523 60.926 0.597 RESID 106 (S): CB 62.480 62.480 63.803 -1.323 RESID 106 (S): H 7.685 7.685 7.712 -0.027 RESID 107 (T): N 121.741 121.741 119.690 2.051 RESID 107 (T): HA 4.373 4.373 4.096 0.277 RESID 107 (T): C 176.227 176.227 176.884 -0.657 RESID 107 (T): CA 66.648 66.648 66.052 0.596 RESID 107 (T): CB 66.884 66.884 68.859 -1.975 RESID 107 (T): H 8.024 8.024 7.765 0.259 RESID 108 (L): N 122.175 122.175 121.323 0.852 RESID 108 (L): HA 3.916 3.916 4.004 -0.088 RESID 108 (L): C 178.560 178.560 178.050 0.510 RESID 108 (L): CA 59.169 59.169 57.897 1.272 RESID 108 (L): CB 41.029 41.029 41.448 -0.419 RESID 108 (L): H 8.475 8.475 8.495 -0.020 RESID 109 (N): N 116.499 116.499 116.640 -0.141 RESID 109 (N): HA 4.486 4.486 4.681 -0.195 RESID 109 (N): C 177.181 177.181 177.225 -0.044 RESID 109 (N): CA 56.499 56.499 55.499 1.000 RESID 109 (N): CB 38.985 38.985 38.651 0.334 RESID 109 (N): H 7.567 7.567 7.465 0.102 RESID 110 (V): N 121.382 121.382 119.912 1.470 RESID 110 (V): HA 3.877 3.877 3.853 0.024 RESID 110 (V): C 180.116 180.116 178.062 2.054 RESID 110 (V): CA 66.236 66.236 65.953 0.283 RESID 110 (V): CB 31.560 31.560 31.390 0.170 RESID 110 (V): H 7.978 7.978 7.850 0.128 RESID 111 (V): N 123.748 123.748 120.963 2.785 RESID 111 (V): HA 3.358 3.358 3.912 -0.554 RESID 111 (V): C 177.424 177.424 177.555 -0.131 RESID 111 (V): CA 68.182 68.182 64.585 3.597 RESID 111 (V): CB 31.106 31.106 31.902 -0.796 RESID 111 (V): H 8.228 8.228 7.510 0.718 RESID 112 (Q): N 120.331 120.331 118.764 1.567 RESID 112 (Q): HA 3.598 3.598 3.907 -0.309 RESID 112 (Q): C 178.329 178.329 178.071 0.258 RESID 112 (Q): CA 60.309 60.309 59.571 0.738 RESID 112 (Q): CB 30.141 30.141 28.263 1.878 RESID 112 (Q): H 8.719 8.719 7.668 1.051 RESID 113 (D): N 117.931 117.931 115.134 2.797 RESID 113 (D): HA 4.350 4.350 4.499 -0.149 RESID 113 (D): C 178.406 178.406 177.025 1.381 RESID 113 (D): CA 57.029 57.029 55.988 1.041 RESID 113 (D): CB 41.294 41.294 40.792 0.502 RESID 113 (D): H 8.410 8.410 8.119 0.291 RESID 114 (S): N 113.798 113.798 113.749 0.049 RESID 114 (S): HA 4.310 4.310 4.446 -0.136 RESID 114 (S): C 175.416 175.416 175.550 -0.134 RESID 114 (S): CA 61.981 61.981 59.951 2.030 RESID 114 (S): CB 63.618 63.618 64.780 -1.162 RESID 114 (S): H 7.973 7.973 7.487 0.486 RESID 115 (V): N 115.306 115.306 121.723 -6.417 RESID 115 (V): HA 4.207 4.207 4.459 -0.252 RESID 115 (V): C 177.325 177.325 177.138 0.187 RESID 115 (V): CA 63.264 63.264 62.445 0.819 RESID 115 (V): CB 32.367 32.367 32.946 -0.579 RESID 115 (V): H 8.090 8.090 7.998 0.092 RESID 116 (G): N 107.952 107.952 109.397 -1.445 RESID 116 (G): C 175.129 175.129 174.784 0.345 RESID 116 (G): CA 47.830 47.830 47.802 0.028 RESID 116 (G): H 7.991 7.991 7.963 0.028 RESID 117 (Q): N 116.191 116.191 117.896 -1.705 RESID 117 (Q): HA 4.053 4.053 3.959 0.094 RESID 117 (Q): C 176.056 176.056 176.151 -0.095 RESID 117 (Q): CA 57.056 57.056 57.277 -0.221 RESID 117 (Q): CB 28.492 28.492 27.514 0.978 RESID 117 (Q): H 7.721 7.721 8.079 -0.358 RESID 118 (Y): N 116.504 116.504 118.802 -2.298 RESID 118 (Y): HA 4.226 4.226 4.398 -0.172 RESID 118 (Y): C 174.919 174.919 177.570 -2.651 RESID 118 (Y): CA 58.651 58.651 59.454 -0.803 RESID 118 (Y): CB 38.991 38.991 39.677 -0.686 RESID 118 (Y): H 7.685 7.685 7.820 -0.135 RESID 119 (V): N 115.145 115.145 117.600 -2.455 RESID 119 (V): HA 4.194 4.194 3.995 0.199 RESID 119 (V): C 174.666 174.666 177.383 -2.717 RESID 119 (V): CA 61.962 61.962 63.834 -1.872 RESID 119 (V): CB 32.617 32.617 31.971 0.646 RESID 119 (V): H 7.132 7.132 7.739 -0.607 N HA C CA CB H RESID -2 (N): -2.013 ----- -0.365 0.111 ----- -0.006 RESID 2 (T): -4.191 0.031 -0.021 -2.708 1.063 0.002 RESID 3 (S): -3.232 ----- 0.814 1.165 ----- -0.104 RESID 5 (G): 1.109 ----- -0.427 -0.842 ----- -1.293 RESID 6 (Y): -1.560 -0.586 0.431 1.619 -0.774 0.136 RESID 7 (G): 0.187 ----- 0.524 0.487 ----- -0.236 RESID 8 (Y): -1.243 -0.193 -0.207 0.714 -0.772 -0.611 RESID 9 (G): 0.975 ----- -0.255 0.477 ----- 0.032 RESID 10 (T): 1.181 0.021 0.817 -0.686 0.680 0.100 RESID 11 (S): -2.467 -0.266 1.565 0.518 -0.154 -0.282 RESID 12 (A): 2.535 -0.529 1.136 0.531 -0.264 -0.235 RESID 13 (A): -1.864 -0.242 2.241 0.955 -1.537 0.030 RESID 14 (A): 2.345 -0.200 0.050 1.275 -0.565 -0.017 RESID 15 (G): 0.999 ----- 0.335 0.016 ----- -0.175 RESID 16 (A): -1.898 -0.462 1.454 1.680 -2.232 0.207 RESID 17 (G): 1.365 ----- -0.218 -0.047 ----- -0.062 RESID 18 (V): -2.891 -0.122 0.515 1.167 -0.502 0.375 RESID 19 (A): 6.412 0.551 1.515 -0.989 1.965 0.191 RESID 20 (A): 3.478 -0.424 0.773 1.560 -1.317 0.374 RESID 21 (G): -6.064 ----- -0.781 -1.111 ----- -0.598 RESID 22 (S): -5.953 -0.271 2.342 1.431 0.810 0.109 RESID 23 (Y): 0.908 -0.391 1.031 1.573 0.071 1.456 RESID 24 (A): -5.852 -0.834 1.505 3.512 -2.419 -0.560 RESID 25 (G): -1.424 ----- -0.215 0.013 ----- 0.383 RESID 26 (A): 0.355 -0.151 -1.387 0.044 0.600 -0.638 RESID 27 (V): -1.262 -0.469 1.522 0.871 0.527 -0.022 RESID 28 (N): -0.163 -0.119 0.513 0.130 0.291 0.410 RESID 29 (R): -1.892 -0.065 0.047 1.237 0.413 0.165 RESID 30 (L): 2.050 -0.279 -2.829 0.547 -0.999 -0.223 RESID 31 (S): -7.012 0.042 0.750 -0.421 1.712 -0.805 RESID 32 (S): 1.119 -0.250 0.464 0.830 1.504 -0.252 RESID 33 (A): 1.745 -0.146 1.343 0.153 -0.789 0.234 RESID 34 (E): -1.693 0.050 -0.082 1.256 -0.433 0.861 RESID 35 (A): 1.881 -0.246 -0.467 0.434 1.006 -0.888 RESID 36 (A): -1.458 -0.169 0.942 0.485 -0.942 -0.286 RESID 37 (S): 0.742 -0.124 0.315 0.929 -0.485 0.232 RESID 38 (R): 2.532 -0.100 1.324 1.568 1.257 -0.236 RESID 39 (V): 1.614 -0.365 0.882 1.678 -0.387 0.244 RESID 40 (S): -0.587 0.102 0.005 0.829 0.359 0.616 RESID 41 (S): -0.805 -0.095 -0.713 1.329 0.423 0.246 RESID 42 (N): -1.311 0.067 -2.476 1.363 1.747 -0.273 RESID 43 (I): -1.747 -0.048 -0.353 -0.031 0.246 -1.135 RESID 44 (A): 0.913 0.038 1.457 0.623 -0.519 0.259 RESID 45 (A): 0.179 -0.136 0.680 0.539 -0.344 0.463 RESID 46 (I): -1.947 -0.242 -0.869 -1.161 -0.202 -0.306 RESID 47 (A): -0.792 -0.208 0.223 0.920 0.588 0.006 RESID 48 (S): -3.621 -0.261 1.530 1.348 -0.256 0.495 RESID 49 (G): 0.391 ----- -0.097 -0.090 ----- 0.531 RESID 50 (G): 1.922 ----- 0.935 -0.151 ----- 0.052 RESID 51 (A): 3.404 -0.639 0.749 2.509 -1.647 1.547 RESID 52 (S): -5.204 0.000 -0.320 -0.445 -0.007 -0.531 RESID 53 (A): 0.985 0.043 -1.092 -0.668 1.264 -0.398 RESID 54 (L): -3.044 -0.176 -1.645 -0.150 0.175 -0.239 RESID 55 (P): ----- -0.132 ----- 1.503 0.000 ----- RESID 56 (S): 0.963 -0.127 1.048 0.406 -0.694 0.488 RESID 57 (V): 2.835 -0.246 0.787 1.299 -1.011 0.481 RESID 58 (I): -1.834 -0.013 -1.834 -0.947 -0.438 0.371 RESID 59 (S): 1.101 -0.148 1.163 0.810 -0.207 -1.129 RESID 60 (N): 0.191 -0.265 0.942 0.942 0.449 0.342 RESID 61 (I): 0.063 -0.144 -0.749 1.300 0.989 0.906 RESID 62 (Y): -0.388 -0.368 -0.650 1.369 0.746 1.027 RESID 63 (S): -2.587 -0.118 0.313 0.729 0.197 0.302 RESID 64 (G): 1.353 ----- -0.625 0.519 ----- 0.301 RESID 65 (V): 2.450 -0.517 2.302 2.046 0.409 1.104 RESID 66 (V): 0.696 0.135 1.339 0.215 0.829 0.530 RESID 67 (A): 1.359 0.033 -0.314 -0.164 0.099 -0.022 RESID 68 (S): -1.361 0.134 -0.613 0.641 0.291 -0.094 RESID 69 (G): 0.969 ----- 0.071 0.397 ----- 0.328 RESID 70 (V): 1.290 -0.509 -0.584 1.929 -1.638 -0.674 RESID 71 (S): 2.428 -0.099 0.174 1.238 0.095 0.269 RESID 72 (S): -0.351 -0.070 0.197 -0.248 -0.645 0.097 RESID 73 (N): 0.189 0.276 -0.899 0.113 -0.326 -0.029 RESID 74 (E): -0.595 0.186 -0.989 -0.495 1.975 0.111 RESID 75 (A): -2.329 -0.226 -0.973 -0.100 0.313 -0.340 RESID 76 (L): -2.285 -0.034 -0.888 0.162 -1.227 0.103 RESID 77 (I): -2.460 -0.154 -1.134 -0.649 -0.078 -0.069 RESID 78 (Q): -0.282 -0.255 -0.712 0.937 -0.386 -0.391 RESID 79 (A): -3.100 -0.147 -0.449 -0.319 -0.548 1.017 RESID 80 (L): -2.386 -0.038 -0.274 0.488 -0.036 0.700 RESID 81 (L): -0.942 0.105 0.835 -0.377 1.411 -0.290 RESID 82 (E): 5.432 -0.405 -0.893 2.039 0.232 0.577 RESID 83 (L): 0.256 -0.291 -0.724 0.264 0.233 0.782 RESID 84 (L): 2.271 -0.387 -0.084 2.097 1.580 0.298 RESID 85 (S): -0.011 -0.292 -0.737 2.040 -0.949 0.609 RESID 86 (A): -1.580 -0.285 -0.572 -0.071 -1.054 0.577 RESID 87 (L): 1.361 -0.386 0.195 0.681 2.235 0.580 RESID 88 (V): -0.926 -0.297 -0.291 -0.082 -0.007 1.126 RESID 89 (H): 1.858 -0.317 0.863 1.477 1.446 0.867 RESID 90 (V): 0.120 -0.276 0.367 1.325 -0.098 0.366 RESID 91 (L): -0.690 -0.237 -0.119 0.207 1.693 0.494 RESID 92 (S): 0.204 0.083 -1.193 0.588 0.179 0.178 RESID 93 (S): -0.336 0.157 -1.364 -0.869 0.537 -0.064 RESID 94 (A): -1.083 0.398 -1.482 -1.685 2.437 -0.007 RESID 95 (S): 1.406 0.614 -0.108 -1.436 2.086 0.649 RESID 96 (I): 6.450 -0.083 -0.347 -0.910 -0.190 0.403 RESID 97 (G): -0.587 ----- -0.839 -0.201 ----- -0.306 RESID 98 (N): -0.046 -0.270 0.335 0.900 -0.801 0.092 RESID 99 (V): -0.580 -0.201 -1.649 -0.483 0.308 -0.223 RESID 100 (S): 0.505 0.110 -0.302 -1.328 0.960 0.174 RESID 101 (S): 1.421 -0.563 ----- 0.672 -1.169 ----- RESID 102 (V): 1.396 -0.337 1.171 2.464 0.678 0.674 RESID 103 (G): -0.109 ----- 0.963 0.798 ----- 0.566 RESID 104 (V): 0.882 -0.318 -0.785 0.476 0.059 -0.029 RESID 105 (D): -0.287 -0.170 0.404 -0.643 -2.147 -0.048 RESID 106 (S): 4.460 -0.158 0.535 0.597 -1.323 -0.027 RESID 107 (T): 2.051 0.277 -0.657 0.596 -1.975 0.259 RESID 108 (L): 0.852 -0.088 0.510 1.272 -0.419 -0.020 RESID 109 (N): -0.141 -0.195 -0.044 1.000 0.334 0.102 RESID 110 (V): 1.470 0.024 2.054 0.283 0.170 0.128 RESID 111 (V): 2.785 -0.554 -0.131 3.597 -0.796 0.718 RESID 112 (Q): 1.567 -0.309 0.258 0.738 1.878 1.051 RESID 113 (D): 2.797 -0.149 1.381 1.041 0.502 0.291 RESID 114 (S): 0.049 -0.136 -0.134 2.030 -1.162 0.486 RESID 115 (V): -6.417 -0.252 0.187 0.819 -0.579 0.092 RESID 116 (G): -1.445 ----- 0.345 0.028 ----- 0.028 RESID 117 (Q): -1.705 0.094 -0.095 -0.221 0.978 -0.358 RESID 118 (Y): -2.298 -0.172 -2.651 -0.803 -0.686 -0.135 RESID 119 (V): -2.455 0.199 -2.717 -1.872 0.646 -0.607 DATA CS_STAT_INFO N RMS: 2.389 ppm Count: 117 Average Difference: 0.154 +/- 2.395 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 130 Average Difference: 0.121 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 1.030 ppm Count: 116 Average Difference: -0.043 +/- 1.033 ppm DATA CS_STAT_INFO CA RMS: 1.145 ppm Count: 118 Average Difference: -0.509 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 1.016 ppm Count: 103 Average Difference: -0.050 +/- 1.019 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 116 Average Difference: -0.130 +/- 0.504 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID -4 (S): CB 63.876 63.876 63.907 -0.031 RESID -2 (N): N 118.808 118.808 119.744 -0.936 RESID -2 (N): C 175.184 175.184 174.722 0.462 RESID -2 (N): CA 53.399 53.399 52.789 0.609 RESID -2 (N): H 8.307 8.307 8.184 0.123 RESID 2 (T): N 116.876 116.876 123.210 -6.334 RESID 2 (T): HA 4.348 4.348 4.430 -0.082 RESID 2 (T): C 174.600 174.600 174.680 -0.080 RESID 2 (T): CA 61.785 61.785 62.618 -0.833 RESID 2 (T): CB 69.800 69.800 68.549 1.251 RESID 2 (T): H 8.176 8.176 8.494 -0.318 RESID 3 (S): N 117.968 117.968 122.767 -4.799 RESID 3 (S): C 174.732 174.732 174.903 -0.171 RESID 3 (S): CA 58.585 58.585 59.381 -0.796 RESID 3 (S): H 8.248 8.248 8.491 -0.243 RESID 5 (G): N 108.381 108.381 107.778 0.603 RESID 5 (G): C 173.728 173.728 173.077 0.651 RESID 5 (G): CA 45.215 45.215 44.414 0.801 RESID 5 (G): H 8.134 8.134 7.609 0.525 RESID 6 (Y): N 120.011 120.011 119.369 0.642 RESID 6 (Y): HA 4.464 4.464 4.793 -0.329 RESID 6 (Y): C 176.232 176.232 175.380 0.852 RESID 6 (Y): CA 58.175 58.175 57.971 0.204 RESID 6 (Y): CB 38.764 38.764 40.307 -1.543 RESID 6 (Y): H 8.096 8.096 7.954 0.142 RESID 7 (G): N 110.530 110.530 111.346 -0.816 RESID 7 (G): C 173.772 173.772 173.691 0.081 RESID 7 (G): CA 45.222 45.222 45.853 -0.631 RESID 7 (G): H 8.283 8.283 8.685 -0.402 RESID 8 (Y): N 120.132 120.132 122.498 -2.366 RESID 8 (Y): HA 4.483 4.483 4.805 -0.322 RESID 8 (Y): C 176.420 176.420 175.588 0.832 RESID 8 (Y): CA 58.334 58.334 56.369 1.965 RESID 8 (Y): CB 38.745 38.745 37.649 1.096 RESID 8 (Y): H 7.987 7.987 7.786 0.201 RESID 9 (G): N 110.831 110.831 114.098 -3.267 RESID 9 (G): C 174.335 174.335 175.053 -0.718 RESID 9 (G): CA 45.449 45.449 45.730 -0.281 RESID 9 (G): H 8.400 8.400 8.709 -0.309 RESID 10 (T): N 113.216 113.216 114.401 -1.185 RESID 10 (T): HA 4.366 4.366 4.328 0.038 RESID 10 (T): C 174.721 174.721 175.283 -0.562 RESID 10 (T): CA 61.829 61.829 61.474 0.355 RESID 10 (T): CB 69.881 69.881 69.006 0.875 RESID 10 (T): H 8.012 8.012 8.061 -0.049 RESID 11 (S): N 117.904 117.904 119.573 -1.669 RESID 11 (S): HA 4.414 4.414 4.513 -0.099 RESID 11 (S): C 174.335 174.335 173.973 0.362 RESID 11 (S): CA 58.363 58.363 58.303 0.060 RESID 11 (S): CB 63.911 63.911 61.818 2.093 RESID 11 (S): H 8.342 8.342 8.087 0.255 RESID 12 (A): N 126.003 126.003 128.529 -2.526 RESID 12 (A): HA 4.238 4.238 4.562 -0.324 RESID 12 (A): C 177.468 177.468 175.733 1.735 RESID 12 (A): CA 52.772 52.772 52.239 0.533 RESID 12 (A): CB 19.088 19.088 19.663 -0.575 RESID 12 (A): H 8.274 8.274 7.745 0.529 RESID 13 (A): N 122.954 122.954 125.788 -2.834 RESID 13 (A): HA 4.225 4.225 4.628 -0.403 RESID 13 (A): C 178.207 178.207 176.125 2.082 RESID 13 (A): CA 52.579 52.579 52.070 0.509 RESID 13 (A): CB 19.291 19.291 20.791 -1.500 RESID 13 (A): H 8.121 8.121 8.061 0.060 RESID 14 (A): N 123.733 123.733 124.206 -0.473 RESID 14 (A): HA 4.257 4.257 4.530 -0.273 RESID 14 (A): C 178.227 178.227 176.445 1.782 RESID 14 (A): CA 52.749 52.749 52.564 0.185 RESID 14 (A): CB 19.276 19.276 20.096 -0.820 RESID 14 (A): H 8.262 8.262 8.186 0.076 RESID 15 (G): N 108.014 108.014 110.010 -1.996 RESID 15 (G): C 173.849 173.849 173.349 0.500 RESID 15 (G): CA 45.311 45.311 45.668 -0.357 RESID 15 (G): H 8.239 8.239 8.258 -0.019 RESID 16 (A): N 123.529 123.529 125.009 -1.480 RESID 16 (A): HA 4.298 4.298 4.450 -0.152 RESID 16 (A): C 178.108 178.108 177.424 0.684 RESID 16 (A): CA 52.711 52.711 51.651 1.060 RESID 16 (A): CB 19.316 19.316 19.811 -0.495 RESID 16 (A): H 8.102 8.102 8.248 -0.146 RESID 17 (G): N 108.099 108.099 109.804 -1.705 RESID 17 (G): C 174.081 174.081 174.135 -0.054 RESID 17 (G): CA 45.235 45.235 44.884 0.351 RESID 17 (G): H 8.356 8.356 8.656 -0.300 RESID 18 (V): N 119.220 119.220 123.431 -4.211 RESID 18 (V): HA 4.067 4.067 4.055 0.012 RESID 18 (V): C 175.946 175.946 176.283 -0.337 RESID 18 (V): CA 62.283 62.283 61.577 0.706 RESID 18 (V): CB 32.764 32.764 32.409 0.355 RESID 18 (V): H 7.899 7.899 7.638 0.261 RESID 19 (A): N 127.804 127.804 120.791 7.013 RESID 19 (A): HA 4.287 4.287 3.476 0.811 RESID 19 (A): C 177.303 177.303 176.133 1.170 RESID 19 (A): CA 52.460 52.460 53.229 -0.769 RESID 19 (A): CB 19.299 19.299 17.535 1.764 RESID 19 (A): H 8.377 8.377 7.882 0.495 RESID 20 (A): N 123.602 123.602 121.639 1.963 RESID 20 (A): HA 4.279 4.279 4.428 -0.149 RESID 20 (A): C 178.086 178.086 178.052 0.034 RESID 20 (A): CA 52.752 52.752 50.414 2.338 RESID 20 (A): CB 19.315 19.315 18.626 0.689 RESID 20 (A): H 8.261 8.261 7.869 0.392 RESID 21 (G): N 108.033 108.033 114.848 -6.815 RESID 21 (G): C 174.213 174.213 175.685 -1.472 RESID 21 (G): CA 45.291 45.291 46.551 -1.260 RESID 21 (G): H 8.323 8.323 8.647 -0.324 RESID 22 (S): N 115.596 115.596 122.529 -6.933 RESID 22 (S): HA 4.369 4.369 4.641 -0.272 RESID 22 (S): C 175.328 175.328 173.739 1.589 RESID 22 (S): CA 58.686 58.686 57.804 0.882 RESID 22 (S): CB 63.915 63.915 62.556 1.359 RESID 22 (S): H 8.118 8.118 8.221 -0.103 RESID 23 (Y): N 121.490 121.490 119.815 1.675 RESID 23 (Y): HA 4.769 4.769 4.858 -0.089 RESID 23 (Y): C 175.890 175.890 174.625 1.265 RESID 23 (Y): CA 57.724 57.724 55.534 2.190 RESID 23 (Y): CB 37.863 37.863 36.436 1.427 RESID 23 (Y): H 8.620 8.620 7.390 1.230 RESID 24 (A): N 121.940 121.940 126.021 -4.081 RESID 24 (A): HA 3.881 3.881 4.578 -0.697 RESID 24 (A): C 179.366 179.366 178.211 1.155 RESID 24 (A): CA 55.393 55.393 51.706 3.688 RESID 24 (A): CB 18.540 18.540 19.978 -1.438 RESID 24 (A): H 8.127 8.127 7.888 0.239 RESID 25 (G): N 106.527 106.527 107.532 -1.005 RESID 25 (G): C 175.074 175.074 175.229 -0.155 RESID 25 (G): CA 47.197 47.197 46.862 0.335 RESID 25 (G): H 8.647 8.647 8.001 0.646 RESID 26 (A): N 122.752 122.752 123.230 -0.478 RESID 26 (A): HA 4.027 4.027 4.272 -0.245 RESID 26 (A): C 177.490 177.490 178.902 -1.412 RESID 26 (A): CA 54.536 54.536 54.896 -0.360 RESID 26 (A): CB 18.976 18.976 18.316 0.660 RESID 26 (A): H 7.552 7.552 8.340 -0.788 RESID 27 (V): N 113.110 113.110 114.636 -1.526 RESID 27 (V): HA 3.461 3.461 3.889 -0.428 RESID 27 (V): C 179.366 179.366 178.166 1.200 RESID 27 (V): CA 65.563 65.563 65.118 0.445 RESID 27 (V): CB 32.095 32.095 31.096 0.999 RESID 27 (V): H 7.283 7.283 7.381 -0.098 RESID 28 (N): N 119.671 119.671 119.911 -0.240 RESID 28 (N): HA 4.355 4.355 4.478 -0.123 RESID 28 (N): C 177.667 177.667 177.920 -0.253 RESID 28 (N): CA 56.091 56.091 55.988 0.103 RESID 28 (N): CB 38.320 38.320 37.794 0.526 RESID 28 (N): H 8.374 8.374 8.085 0.289 RESID 29 (R): N 116.957 116.957 120.695 -3.738 RESID 29 (R): HA 4.118 4.118 4.107 0.011 RESID 29 (R): C 177.457 177.457 177.992 -0.535 RESID 29 (R): CA 58.695 58.695 58.239 0.456 RESID 29 (R): CB 30.137 30.137 29.813 0.324 RESID 29 (R): H 7.860 7.860 7.994 -0.134 RESID 30 (L): N 121.060 121.060 118.736 2.324 RESID 30 (L): HA 3.954 3.954 4.157 -0.203 RESID 30 (L): C 174.975 174.975 177.480 -2.505 RESID 30 (L): CA 57.222 57.222 56.734 0.488 RESID 30 (L): CB 40.958 40.958 41.851 -0.893 RESID 30 (L): H 7.524 7.524 7.665 -0.141 RESID 31 (S): N 106.764 106.764 111.323 -4.559 RESID 31 (S): HA 4.523 4.523 4.435 0.088 RESID 31 (S): C 174.666 174.666 174.109 0.557 RESID 31 (S): CA 57.680 57.680 58.277 -0.597 RESID 31 (S): CB 63.290 63.290 63.018 0.272 RESID 31 (S): H 7.046 7.046 7.572 -0.526 RESID 32 (S): N 117.235 117.235 116.935 0.300 RESID 32 (S): HA 4.383 4.383 4.606 -0.223 RESID 32 (S): C 174.677 174.677 175.003 -0.326 RESID 32 (S): CA 58.027 58.027 56.728 1.299 RESID 32 (S): CB 66.069 66.069 64.494 1.575 RESID 32 (S): H 7.721 7.721 7.415 0.306 RESID 33 (A): N 126.048 126.048 128.763 -2.715 RESID 33 (A): HA 4.098 4.098 4.040 0.058 RESID 33 (A): C 180.822 180.822 179.438 1.384 RESID 33 (A): CA 54.741 54.741 54.612 0.129 RESID 33 (A): CB 18.029 18.029 18.753 -0.724 RESID 33 (A): H 8.980 8.980 8.958 0.022 RESID 34 (E): N 117.978 117.978 119.546 -1.568 RESID 34 (E): HA 3.935 3.935 3.892 0.043 RESID 34 (E): C 178.560 178.560 178.648 -0.088 RESID 34 (E): CA 60.374 60.374 59.279 1.095 RESID 34 (E): CB 28.813 28.813 29.166 -0.353 RESID 34 (E): H 8.993 8.993 7.771 1.222 RESID 35 (A): N 123.748 123.748 121.846 1.902 RESID 35 (A): HA 4.051 4.051 4.199 -0.148 RESID 35 (A): C 179.101 179.101 179.515 -0.414 RESID 35 (A): CA 55.419 55.419 54.821 0.598 RESID 35 (A): CB 19.284 19.284 18.204 1.080 RESID 35 (A): H 7.443 7.443 7.783 -0.340 RESID 36 (A): N 118.503 118.503 120.494 -1.991 RESID 36 (A): HA 3.755 3.755 3.974 -0.219 RESID 36 (A): C 180.745 180.745 179.566 1.179 RESID 36 (A): CA 55.541 55.541 55.071 0.470 RESID 36 (A): CB 17.026 17.026 18.062 -1.036 RESID 36 (A): H 7.484 7.484 7.839 -0.355 RESID 37 (S): N 114.688 114.688 113.881 0.807 RESID 37 (S): HA 4.170 4.170 4.346 -0.176 RESID 37 (S): C 177.214 177.214 176.851 0.363 RESID 37 (S): CA 61.628 61.628 60.354 1.274 RESID 37 (S): CB 62.653 62.653 63.010 -0.357 RESID 37 (S): H 8.178 8.178 8.034 0.144 RESID 38 (R): N 123.817 123.817 121.171 2.646 RESID 38 (R): HA 4.004 4.004 4.122 -0.118 RESID 38 (R): C 179.564 179.564 178.390 1.174 RESID 38 (R): CA 60.657 60.657 59.048 1.609 RESID 38 (R): CB 31.813 31.813 30.425 1.388 RESID 38 (R): H 7.882 7.882 7.568 0.314 RESID 39 (V): N 120.446 120.446 119.110 1.336 RESID 39 (V): HA 3.329 3.329 3.657 -0.328 RESID 39 (V): C 178.505 178.505 177.469 1.036 RESID 39 (V): CA 68.194 68.194 66.366 1.828 RESID 39 (V): CB 31.570 31.570 31.897 -0.327 RESID 39 (V): H 8.543 8.543 8.137 0.406 RESID 40 (S): N 114.009 114.009 114.200 -0.191 RESID 40 (S): HA 4.080 4.080 3.993 0.087 RESID 40 (S): C 176.340 176.340 176.617 -0.277 RESID 40 (S): CA 62.940 62.940 61.894 1.046 RESID 40 (S): CB 62.953 62.953 62.714 0.239 RESID 40 (S): H 8.602 8.602 8.577 0.025 RESID 41 (S): N 114.648 114.648 114.874 -0.226 RESID 41 (S): HA 4.333 4.333 4.430 -0.097 RESID 41 (S): C 174.390 174.390 174.962 -0.572 RESID 41 (S): CA 60.828 60.828 59.141 1.687 RESID 41 (S): CB 63.563 63.563 63.102 0.461 RESID 41 (S): H 8.003 8.003 7.662 0.341 RESID 42 (N): N 117.849 117.849 119.332 -1.483 RESID 42 (N): HA 4.964 4.964 4.795 0.169 RESID 42 (N): C 174.677 174.677 177.435 -2.758 RESID 42 (N): CA 55.363 55.363 54.367 0.996 RESID 42 (N): CB 42.266 42.266 40.559 1.707 RESID 42 (N): H 7.600 7.600 7.905 -0.305 RESID 43 (I): N 116.952 116.952 118.577 -1.625 RESID 43 (I): HA 3.671 3.671 3.795 -0.124 RESID 43 (I): C 176.773 176.773 176.612 0.161 RESID 43 (I): CA 65.227 65.227 65.317 -0.090 RESID 43 (I): CB 37.410 37.410 37.128 0.282 RESID 43 (I): H 7.336 7.336 8.664 -1.328 RESID 44 (A): N 122.396 122.396 121.923 0.473 RESID 44 (A): HA 4.036 4.036 4.036 -0.000 RESID 44 (A): C 180.304 180.304 178.575 1.729 RESID 44 (A): CA 55.388 55.388 54.471 0.916 RESID 44 (A): CB 17.488 17.488 18.134 -0.646 RESID 44 (A): H 8.617 8.617 8.277 0.340 RESID 45 (A): N 120.804 120.804 120.906 -0.102 RESID 45 (A): HA 4.053 4.053 4.195 -0.142 RESID 45 (A): C 180.591 180.591 179.805 0.786 RESID 45 (A): CA 54.752 54.752 53.988 0.764 RESID 45 (A): CB 18.617 18.617 19.423 -0.806 RESID 45 (A): H 7.913 7.913 7.637 0.276 RESID 46 (I): N 117.637 117.637 119.915 -2.278 RESID 46 (I): HA 3.628 3.628 3.848 -0.220 RESID 46 (I): C 177.612 177.612 178.450 -0.838 RESID 46 (I): CA 63.279 63.279 64.607 -1.328 RESID 46 (I): CB 37.660 37.660 37.808 -0.148 RESID 46 (I): H 7.313 7.313 7.583 -0.270 RESID 47 (A): N 121.493 121.493 121.827 -0.334 RESID 47 (A): HA 3.944 3.944 4.170 -0.226 RESID 47 (A): C 178.538 178.538 178.235 0.303 RESID 47 (A): CA 55.387 55.387 54.344 1.043 RESID 47 (A): CB 18.979 18.979 18.301 0.678 RESID 47 (A): H 8.413 8.413 8.387 0.026 RESID 48 (S): N 109.024 109.024 112.707 -3.683 RESID 48 (S): HA 4.352 4.352 4.607 -0.255 RESID 48 (S): C 176.056 176.056 174.461 1.595 RESID 48 (S): CA 59.977 59.977 58.735 1.242 RESID 48 (S): CB 63.838 63.838 64.210 -0.372 RESID 48 (S): H 8.030 8.030 7.608 0.422 RESID 49 (G): N 108.121 108.121 107.508 0.613 RESID 49 (G): C 174.820 174.820 174.488 0.332 RESID 49 (G): CA 45.193 45.193 45.493 -0.300 RESID 49 (G): H 8.048 8.048 7.558 0.490 RESID 50 (G): N 111.955 111.955 110.391 1.564 RESID 50 (G): C 174.975 174.975 173.999 0.976 RESID 50 (G): CA 46.182 46.182 46.192 -0.010 RESID 50 (G): H 8.409 8.409 7.993 0.416 RESID 51 (A): N 126.247 126.247 123.723 2.524 RESID 51 (A): HA 3.819 3.819 4.554 -0.735 RESID 51 (A): C 179.697 179.697 179.643 0.054 RESID 51 (A): CA 55.060 55.060 53.302 1.758 RESID 51 (A): CB 18.279 18.279 19.610 -1.331 RESID 51 (A): H 9.119 9.119 7.694 1.425 RESID 52 (S): N 111.975 111.975 115.250 -3.275 RESID 52 (S): HA 4.222 4.222 4.205 0.017 RESID 52 (S): C 174.983 174.983 175.134 -0.151 RESID 52 (S): CA 60.814 60.814 60.616 0.198 RESID 52 (S): CB 62.977 62.977 62.874 0.103 RESID 52 (S): H 8.231 8.231 8.794 -0.564 RESID 53 (A): N 122.484 122.484 122.231 0.253 RESID 53 (A): HA 4.402 4.402 4.408 -0.006 RESID 53 (A): C 177.391 177.391 179.234 -1.843 RESID 53 (A): CA 52.127 52.127 52.832 -0.705 RESID 53 (A): CB 19.946 19.946 18.822 1.124 RESID 53 (A): H 7.602 7.602 8.051 -0.449 RESID 54 (L): N 117.414 117.414 120.795 -3.381 RESID 54 (L): HA 3.879 3.879 4.044 -0.165 RESID 54 (L): C 174.434 174.434 176.034 -1.600 RESID 54 (L): CA 60.315 60.315 60.532 -0.217 RESID 54 (L): CB 39.620 39.620 39.590 0.030 RESID 54 (L): H 7.408 7.408 7.641 -0.233 RESID 55 (P): HA 4.191 4.191 4.335 -0.144 RESID 55 (P): CA 66.934 66.934 65.032 1.902 RESID 55 (P): CB 31.050 31.050 31.124 -0.074 RESID 56 (S): N 113.559 113.559 112.286 1.273 RESID 56 (S): HA 4.234 4.234 4.654 -0.420 RESID 56 (S): C 176.552 176.552 174.108 2.444 RESID 56 (S): CA 61.233 61.233 59.369 1.864 RESID 56 (S): CB 62.733 62.733 63.688 -0.955 RESID 56 (S): H 7.834 7.834 7.682 0.152 RESID 57 (V): N 123.292 123.292 118.408 4.884 RESID 57 (V): HA 3.743 3.743 4.439 -0.696 RESID 57 (V): C 178.042 178.042 176.061 1.981 RESID 57 (V): CA 66.460 66.460 63.383 3.077 RESID 57 (V): CB 31.768 31.768 34.310 -2.542 RESID 57 (V): H 8.263 8.263 7.539 0.724 RESID 58 (I): N 118.510 118.510 120.956 -2.446 RESID 58 (I): HA 3.684 3.684 3.747 -0.063 RESID 58 (I): C 176.221 176.221 178.277 -2.056 RESID 58 (I): CA 65.082 65.082 65.958 -0.876 RESID 58 (I): CB 37.349 37.349 37.886 -0.537 RESID 58 (I): H 8.873 8.873 8.588 0.285 RESID 59 (S): N 114.238 114.238 114.429 -0.191 RESID 59 (S): HA 4.305 4.305 4.384 -0.079 RESID 59 (S): C 177.534 177.534 176.176 1.358 RESID 59 (S): CA 61.586 61.586 61.033 0.553 RESID 59 (S): CB 62.951 62.951 63.199 -0.248 RESID 59 (S): H 7.388 7.388 8.497 -1.109 RESID 60 (N): N 120.810 120.810 121.922 -1.112 RESID 60 (N): HA 4.360 4.360 4.766 -0.406 RESID 60 (N): C 178.616 178.616 177.883 0.733 RESID 60 (N): CA 56.715 56.715 55.559 1.156 RESID 60 (N): CB 38.996 38.996 38.615 0.381 RESID 60 (N): H 8.147 8.147 7.690 0.457 RESID 61 (I): N 121.116 121.116 121.327 -0.211 RESID 61 (I): HA 3.521 3.521 3.658 -0.137 RESID 61 (I): C 176.972 176.972 177.731 -0.759 RESID 61 (I): CA 66.562 66.562 65.611 0.951 RESID 61 (I): CB 39.006 39.006 38.049 0.957 RESID 61 (I): H 8.642 8.642 8.073 0.569 RESID 62 (Y): N 119.953 119.953 120.683 -0.730 RESID 62 (Y): HA 3.623 3.623 4.011 -0.388 RESID 62 (Y): C 176.828 176.828 177.564 -0.736 RESID 62 (Y): CA 63.083 63.083 62.525 0.558 RESID 62 (Y): CB 38.975 38.975 38.184 0.791 RESID 62 (Y): H 9.192 9.192 7.899 1.293 RESID 63 (S): N 111.464 111.464 115.496 -4.032 RESID 63 (S): HA 4.035 4.035 4.090 -0.055 RESID 63 (S): C 177.325 177.325 176.882 0.443 RESID 63 (S): CA 62.027 62.027 62.758 -0.730 RESID 63 (S): CB 62.565 62.565 62.472 0.093 RESID 63 (S): H 8.320 8.320 8.548 -0.228 RESID 64 (G): N 110.383 110.383 109.484 0.899 RESID 64 (G): C 175.581 175.581 175.299 0.282 RESID 64 (G): CA 47.314 47.314 46.810 0.504 RESID 64 (G): H 7.724 7.724 7.843 -0.119 RESID 65 (V): N 124.665 124.665 121.303 3.362 RESID 65 (V): HA 3.244 3.244 3.630 -0.386 RESID 65 (V): C 180.072 180.072 177.447 2.625 RESID 65 (V): CA 67.004 67.004 65.690 1.314 RESID 65 (V): CB 31.708 31.708 31.992 -0.284 RESID 65 (V): H 8.584 8.584 7.319 1.265 RESID 66 (V): N 120.803 120.803 118.636 2.167 RESID 66 (V): HA 3.723 3.723 3.474 0.249 RESID 66 (V): C 179.829 179.829 177.425 2.404 RESID 66 (V): CA 66.215 66.215 65.783 0.432 RESID 66 (V): CB 31.755 31.755 31.573 0.182 RESID 66 (V): H 8.305 8.305 7.818 0.487 RESID 67 (A): N 123.266 123.266 120.085 3.181 RESID 67 (A): HA 4.164 4.164 4.176 -0.012 RESID 67 (A): C 178.560 178.560 178.735 -0.175 RESID 67 (A): CA 54.424 54.424 54.164 0.260 RESID 67 (A): CB 18.011 18.011 18.499 -0.488 RESID 67 (A): H 7.979 7.979 7.916 0.063 RESID 68 (S): N 112.669 112.669 114.340 -1.671 RESID 68 (S): HA 4.436 4.436 4.384 0.052 RESID 68 (S): C 174.555 174.555 175.125 -0.570 RESID 68 (S): CA 59.634 59.634 58.647 0.987 RESID 68 (S): CB 63.943 63.943 63.747 0.196 RESID 68 (S): H 7.674 7.674 7.666 0.008 RESID 69 (G): N 109.146 109.146 109.368 -0.222 RESID 69 (G): C 173.904 173.904 173.837 0.067 RESID 69 (G): CA 45.231 45.231 44.794 0.437 RESID 69 (G): H 7.939 7.939 7.552 0.387 RESID 70 (V): N 119.926 119.926 118.828 1.098 RESID 70 (V): HA 3.910 3.910 4.230 -0.320 RESID 70 (V): C 174.997 174.997 175.192 -0.195 RESID 70 (V): CA 62.284 62.284 61.083 1.201 RESID 70 (V): CB 32.424 32.424 33.750 -1.326 RESID 70 (V): H 6.723 6.723 7.547 -0.824 RESID 71 (S): N 120.581 120.581 118.860 1.721 RESID 71 (S): HA 4.386 4.386 4.452 -0.066 RESID 71 (S): C 175.559 175.559 175.512 0.047 RESID 71 (S): CA 58.441 58.441 58.465 -0.024 RESID 71 (S): CB 64.632 64.632 63.924 0.708 RESID 71 (S): H 8.577 8.577 8.323 0.254 RESID 72 (S): N 117.898 117.898 118.892 -0.994 RESID 72 (S): HA 4.083 4.083 4.045 0.038 RESID 72 (S): C 176.255 176.255 176.504 -0.249 RESID 72 (S): CA 61.586 61.586 62.273 -0.687 RESID 72 (S): CB 62.622 62.622 63.112 -0.490 RESID 72 (S): H 8.889 8.889 8.736 0.153 RESID 73 (N): N 118.976 118.976 118.909 0.067 RESID 73 (N): HA 4.657 4.657 4.473 0.184 RESID 73 (N): C 176.506 176.506 177.364 -0.858 RESID 73 (N): CA 56.061 56.061 55.414 0.647 RESID 73 (N): CB 38.000 38.000 38.324 -0.324 RESID 73 (N): H 8.519 8.519 8.458 0.061 RESID 74 (E): N 118.543 118.543 118.363 0.180 RESID 74 (E): HA 4.110 4.110 4.164 -0.054 RESID 74 (E): C 176.994 176.994 178.125 -1.131 RESID 74 (E): CA 58.026 58.026 58.491 -0.465 RESID 74 (E): CB 31.363 31.363 29.393 1.970 RESID 74 (E): H 7.768 7.768 8.376 -0.608 RESID 75 (A): N 121.901 121.901 123.975 -2.074 RESID 75 (A): HA 3.690 3.690 3.947 -0.257 RESID 75 (A): C 178.318 178.318 179.162 -0.844 RESID 75 (A): CA 55.228 55.228 55.392 -0.164 RESID 75 (A): CB 18.641 18.641 18.310 0.331 RESID 75 (A): H 8.069 8.069 8.163 -0.094 RESID 76 (L): N 117.360 117.360 119.302 -1.942 RESID 76 (L): HA 4.110 4.110 4.248 -0.138 RESID 76 (L): C 177.854 177.854 178.662 -0.808 RESID 76 (L): CA 58.014 58.014 57.676 0.338 RESID 76 (L): CB 40.768 40.768 42.226 -1.458 RESID 76 (L): H 8.121 8.121 7.422 0.699 RESID 77 (I): N 116.714 116.714 119.593 -2.879 RESID 77 (I): HA 3.452 3.452 3.622 -0.170 RESID 77 (I): C 176.883 176.883 178.145 -1.262 RESID 77 (I): CA 64.258 64.258 65.027 -0.769 RESID 77 (I): CB 36.742 36.742 36.928 -0.186 RESID 77 (I): H 7.607 7.607 7.450 0.157 RESID 78 (Q): N 119.338 119.338 119.645 -0.307 RESID 78 (Q): HA 3.632 3.632 3.922 -0.290 RESID 78 (Q): C 177.521 177.521 177.987 -0.466 RESID 78 (Q): CA 60.320 60.320 59.126 1.194 RESID 78 (Q): CB 28.175 28.175 28.080 0.095 RESID 78 (Q): H 8.119 8.119 8.784 -0.665 RESID 79 (A): N 119.218 119.218 121.956 -2.738 RESID 79 (A): HA 3.872 3.872 4.024 -0.152 RESID 79 (A): C 179.311 179.311 179.659 -0.348 RESID 79 (A): CA 54.825 54.825 55.096 -0.271 RESID 79 (A): CB 17.819 17.819 18.333 -0.514 RESID 79 (A): H 8.639 8.639 7.478 1.161 RESID 80 (L): N 116.262 116.262 119.522 -3.260 RESID 80 (L): HA 3.899 3.899 4.030 -0.131 RESID 80 (L): C 178.914 178.914 179.181 -0.267 RESID 80 (L): CA 58.011 58.011 57.560 0.451 RESID 80 (L): CB 41.615 41.615 41.228 0.387 RESID 80 (L): H 8.450 8.450 7.825 0.625 RESID 81 (L): N 118.995 118.995 119.020 -0.025 RESID 81 (L): HA 3.972 3.972 3.903 0.069 RESID 81 (L): C 180.127 180.127 178.681 1.446 RESID 81 (L): CA 57.983 57.983 58.132 -0.149 RESID 81 (L): CB 42.543 42.543 41.341 1.202 RESID 81 (L): H 8.151 8.151 8.369 -0.218 RESID 82 (E): N 124.890 124.890 117.340 7.550 RESID 82 (E): HA 3.633 3.633 4.101 -0.468 RESID 82 (E): C 178.505 178.505 179.260 -0.755 RESID 82 (E): CA 61.300 61.300 58.842 2.458 RESID 82 (E): CB 29.779 29.779 29.932 -0.153 RESID 82 (E): H 8.659 8.659 7.719 0.940 RESID 83 (L): N 121.487 121.487 121.324 0.163 RESID 83 (L): HA 3.820 3.820 4.135 -0.315 RESID 83 (L): C 178.163 178.163 178.736 -0.573 RESID 83 (L): CA 58.155 58.155 57.938 0.217 RESID 83 (L): CB 41.634 41.634 41.512 0.122 RESID 83 (L): H 8.658 8.658 8.456 0.202 RESID 84 (L): N 118.904 118.904 117.159 1.745 RESID 84 (L): HA 3.786 3.786 4.270 -0.484 RESID 84 (L): C 178.064 178.064 177.846 0.218 RESID 84 (L): CA 58.663 58.663 56.153 2.510 RESID 84 (L): CB 42.205 42.205 40.383 1.822 RESID 84 (L): H 8.803 8.803 8.143 0.660 RESID 85 (S): N 114.347 114.347 115.462 -1.115 RESID 85 (S): HA 4.211 4.211 4.517 -0.306 RESID 85 (S): C 174.633 174.633 175.457 -0.824 RESID 85 (S): CA 62.957 62.957 59.694 3.263 RESID 85 (S): CB 62.947 62.947 64.221 -1.274 RESID 85 (S): H 7.879 7.879 7.646 0.233 RESID 86 (A): N 124.206 124.206 125.749 -1.543 RESID 86 (A): HA 3.770 3.770 4.045 -0.275 RESID 86 (A): C 178.538 178.538 179.086 -0.548 RESID 86 (A): CA 55.366 55.366 55.598 -0.232 RESID 86 (A): CB 17.344 17.344 18.469 -1.125 RESID 86 (A): H 8.199 8.199 8.126 0.073 RESID 87 (L): N 116.463 116.463 114.487 1.976 RESID 87 (L): HA 3.821 3.821 4.245 -0.424 RESID 87 (L): C 178.709 178.709 178.339 0.370 RESID 87 (L): CA 58.354 58.354 57.218 1.136 RESID 87 (L): CB 42.594 42.594 40.616 1.978 RESID 87 (L): H 8.140 8.140 7.521 0.619 RESID 88 (V): N 118.854 118.854 120.380 -1.526 RESID 88 (V): HA 3.403 3.403 3.629 -0.226 RESID 88 (V): C 177.766 177.766 177.840 -0.074 RESID 88 (V): CA 66.665 66.665 66.406 0.259 RESID 88 (V): CB 31.447 31.447 31.505 -0.058 RESID 88 (V): H 8.716 8.716 7.179 1.537 RESID 89 (H): N 121.227 121.227 119.865 1.362 RESID 89 (H): HA 4.039 4.039 4.252 -0.213 RESID 89 (H): C 178.880 178.880 177.330 1.550 RESID 89 (H): CA 61.322 61.322 60.192 1.130 RESID 89 (H): CB 31.748 31.748 30.282 1.466 RESID 89 (H): H 8.664 8.664 7.960 0.704 RESID 90 (V): N 118.094 118.094 117.176 0.918 RESID 90 (V): HA 3.567 3.567 3.941 -0.374 RESID 90 (V): C 177.733 177.733 177.482 0.251 RESID 90 (V): CA 66.830 66.830 65.628 1.202 RESID 90 (V): CB 31.600 31.600 31.469 0.131 RESID 90 (V): H 7.994 7.994 7.603 0.391 RESID 91 (L): N 119.672 119.672 119.710 -0.038 RESID 91 (L): HA 3.832 3.832 4.128 -0.296 RESID 91 (L): C 178.869 178.869 178.997 -0.128 RESID 91 (L): CA 57.758 57.758 57.794 -0.036 RESID 91 (L): CB 41.939 41.939 40.364 1.575 RESID 91 (L): H 8.393 8.393 7.418 0.975 RESID 92 (S): N 113.554 113.554 113.790 -0.236 RESID 92 (S): HA 4.297 4.297 4.201 0.096 RESID 92 (S): C 174.500 174.500 175.642 -1.142 RESID 92 (S): CA 61.410 61.410 60.934 0.476 RESID 92 (S): CB 63.254 63.254 63.094 0.160 RESID 92 (S): H 7.900 7.900 7.776 0.124 RESID 93 (S): N 115.055 115.055 114.398 0.657 RESID 93 (S): HA 4.704 4.704 4.517 0.187 RESID 93 (S): C 173.044 173.044 175.461 -2.417 RESID 93 (S): CA 57.967 57.967 59.200 -1.233 RESID 93 (S): CB 64.574 64.574 63.542 1.032 RESID 93 (S): H 7.420 7.420 7.689 -0.269 RESID 94 (A): N 124.504 124.504 125.124 -0.620 RESID 94 (A): HA 4.629 4.629 4.225 0.404 RESID 94 (A): C 176.199 176.199 177.523 -1.324 RESID 94 (A): CA 51.469 51.469 53.534 -2.065 RESID 94 (A): CB 21.620 21.620 18.774 2.846 RESID 94 (A): H 7.476 7.476 7.128 0.348 RESID 95 (S): N 115.739 115.739 111.735 4.004 RESID 95 (S): HA 4.758 4.758 4.092 0.666 RESID 95 (S): C 174.136 174.136 174.218 -0.082 RESID 95 (S): CA 57.343 57.343 58.851 -1.508 RESID 95 (S): CB 63.303 63.303 60.757 2.546 RESID 95 (S): H 8.483 8.483 7.840 0.643 RESID 96 (I): N 128.288 128.288 120.955 7.333 RESID 96 (I): HA 3.993 3.993 4.042 -0.049 RESID 96 (I): C 175.868 175.868 176.392 -0.524 RESID 96 (I): CA 61.362 61.362 62.237 -0.875 RESID 96 (I): CB 38.613 38.613 38.676 -0.063 RESID 96 (I): H 8.869 8.869 8.010 0.859 RESID 97 (G): N 115.495 115.495 116.601 -1.106 RESID 97 (G): C 173.022 173.022 173.505 -0.483 RESID 97 (G): CA 44.870 44.870 44.501 0.369 RESID 97 (G): H 8.272 8.272 8.278 -0.006 RESID 98 (N): N 120.819 120.819 119.532 1.287 RESID 98 (N): HA 4.648 4.648 4.756 -0.108 RESID 98 (N): C 174.809 174.809 174.883 -0.074 RESID 98 (N): CA 53.426 53.426 52.773 0.653 RESID 98 (N): CB 38.665 38.665 38.825 -0.160 RESID 98 (N): H 8.420 8.420 8.341 0.079 RESID 99 (V): N 122.960 122.960 125.283 -2.323 RESID 99 (V): HA 4.174 4.174 4.168 0.006 RESID 99 (V): C 174.500 174.500 176.127 -1.627 RESID 99 (V): CA 61.368 61.368 62.134 -0.766 RESID 99 (V): CB 33.406 33.406 32.443 0.963 RESID 99 (V): H 8.292 8.292 8.308 -0.016 RESID 100 (S): N 120.723 120.723 119.677 1.046 RESID 100 (S): HA 4.756 4.756 4.585 0.171 RESID 100 (S): C 174.235 174.235 174.843 -0.608 RESID 100 (S): CA 56.687 56.687 57.420 -0.733 RESID 100 (S): CB 64.904 64.904 64.282 0.622 RESID 100 (S): H 8.644 8.644 8.485 0.159 RESID 101 (S): N 117.236 117.236 123.010 -5.774 RESID 101 (S): HA 4.130 4.130 4.586 -0.456 RESID 101 (S): CA 59.000 59.000 58.822 0.178 RESID 101 (S): CB 63.104 63.104 62.555 0.549 RESID 102 (V): N 124.874 124.874 122.953 1.921 RESID 102 (V): HA 3.821 3.821 4.226 -0.405 RESID 102 (V): C 177.545 177.545 175.521 2.024 RESID 102 (V): CA 64.582 64.582 61.922 2.660 RESID 102 (V): CB 31.480 31.480 33.157 -1.677 RESID 102 (V): H 8.090 8.090 8.038 0.052 RESID 103 (G): N 114.589 114.589 114.634 -0.045 RESID 103 (G): C 176.387 176.387 174.608 1.779 RESID 103 (G): CA 45.686 45.686 45.102 0.584 RESID 103 (G): H 9.051 9.051 8.401 0.650 RESID 104 (V): N 121.976 121.976 120.964 1.012 RESID 104 (V): HA 3.348 3.348 3.740 -0.392 RESID 104 (V): C 176.045 176.045 177.420 -1.375 RESID 104 (V): CA 65.889 65.889 64.142 1.747 RESID 104 (V): CB 31.265 31.265 31.904 -0.639 RESID 104 (V): H 7.753 7.753 7.990 -0.237 RESID 105 (D): N 117.868 117.868 119.127 -1.259 RESID 105 (D): HA 4.151 4.151 4.279 -0.128 RESID 105 (D): C 178.406 178.406 177.970 0.436 RESID 105 (D): CA 56.710 56.710 57.865 -1.155 RESID 105 (D): CB 38.652 38.652 40.616 -1.964 RESID 105 (D): H 8.719 8.719 8.751 -0.032 RESID 106 (S): N 117.500 117.500 112.824 4.676 RESID 106 (S): HA 4.306 4.306 4.249 0.057 RESID 106 (S): C 176.784 176.784 176.452 0.332 RESID 106 (S): CA 61.523 61.523 61.591 -0.068 RESID 106 (S): CB 62.480 62.480 62.791 -0.311 RESID 106 (S): H 7.685 7.685 7.771 -0.086 RESID 107 (T): N 121.741 121.741 119.570 2.171 RESID 107 (T): HA 4.373 4.373 4.169 0.204 RESID 107 (T): C 176.227 176.227 176.045 0.182 RESID 107 (T): CA 66.648 66.648 65.936 0.712 RESID 107 (T): CB 66.884 66.884 68.824 -1.940 RESID 107 (T): H 8.024 8.024 7.418 0.606 RESID 108 (L): N 122.175 122.175 121.390 0.785 RESID 108 (L): HA 3.916 3.916 3.884 0.032 RESID 108 (L): C 178.560 178.560 178.414 0.146 RESID 108 (L): CA 59.169 59.169 58.033 1.136 RESID 108 (L): CB 41.029 41.029 41.353 -0.324 RESID 108 (L): H 8.475 8.475 8.471 0.004 RESID 109 (N): N 116.499 116.499 116.650 -0.151 RESID 109 (N): HA 4.486 4.486 4.666 -0.180 RESID 109 (N): C 177.181 177.181 177.535 -0.354 RESID 109 (N): CA 56.499 56.499 55.713 0.786 RESID 109 (N): CB 38.985 38.985 38.754 0.231 RESID 109 (N): H 7.567 7.567 7.702 -0.135 RESID 110 (V): N 121.382 121.382 120.429 0.953 RESID 110 (V): HA 3.877 3.877 3.953 -0.076 RESID 110 (V): C 180.116 180.116 177.321 2.795 RESID 110 (V): CA 66.236 66.236 64.959 1.277 RESID 110 (V): CB 31.560 31.560 31.679 -0.119 RESID 110 (V): H 7.978 7.978 7.461 0.517 RESID 111 (V): N 123.748 123.748 120.938 2.810 RESID 111 (V): HA 3.358 3.358 3.750 -0.392 RESID 111 (V): C 177.424 177.424 177.349 0.075 RESID 111 (V): CA 68.182 68.182 65.214 2.968 RESID 111 (V): CB 31.106 31.106 31.106 0.000 RESID 111 (V): H 8.228 8.228 7.489 0.739 RESID 112 (Q): N 120.331 120.331 118.810 1.521 RESID 112 (Q): HA 3.598 3.598 3.951 -0.353 RESID 112 (Q): C 178.329 178.329 178.153 0.176 RESID 112 (Q): CA 60.309 60.309 59.447 0.862 RESID 112 (Q): CB 30.141 30.141 28.256 1.885 RESID 112 (Q): H 8.719 8.719 7.756 0.963 RESID 113 (D): N 117.931 117.931 118.109 -0.178 RESID 113 (D): HA 4.350 4.350 4.489 -0.139 RESID 113 (D): C 178.406 178.406 177.925 0.481 RESID 113 (D): CA 57.029 57.029 56.428 0.601 RESID 113 (D): CB 41.294 41.294 40.770 0.524 RESID 113 (D): H 8.410 8.410 7.754 0.656 RESID 114 (S): N 113.798 113.798 115.379 -1.581 RESID 114 (S): HA 4.310 4.310 4.357 -0.047 RESID 114 (S): C 175.416 175.416 175.967 -0.551 RESID 114 (S): CA 61.981 61.981 61.214 0.767 RESID 114 (S): CB 63.618 63.618 63.599 0.019 RESID 114 (S): H 7.973 7.973 7.534 0.439 RESID 115 (V): N 115.306 115.306 119.907 -4.601 RESID 115 (V): HA 4.207 4.207 4.439 -0.232 RESID 115 (V): C 177.325 177.325 177.119 0.206 RESID 115 (V): CA 63.264 63.264 61.989 1.275 RESID 115 (V): CB 32.367 32.367 32.626 -0.259 RESID 115 (V): H 8.090 8.090 7.775 0.315 RESID 116 (G): N 107.952 107.952 109.229 -1.277 RESID 116 (G): C 175.129 175.129 175.144 -0.015 RESID 116 (G): CA 47.830 47.830 47.610 0.220 RESID 116 (G): H 7.991 7.991 8.171 -0.180 RESID 117 (Q): N 116.191 116.191 118.238 -2.047 RESID 117 (Q): HA 4.053 4.053 4.006 0.047 RESID 117 (Q): C 176.056 176.056 176.294 -0.238 RESID 117 (Q): CA 57.056 57.056 57.424 -0.368 RESID 117 (Q): CB 28.492 28.492 27.528 0.964 RESID 117 (Q): H 7.721 7.721 8.203 -0.482 RESID 118 (Y): N 116.504 116.504 118.552 -2.048 RESID 118 (Y): HA 4.226 4.226 4.402 -0.176 RESID 118 (Y): C 174.919 174.919 177.368 -2.449 RESID 118 (Y): CA 58.651 58.651 59.623 -0.972 RESID 118 (Y): CB 38.991 38.991 39.407 -0.416 RESID 118 (Y): H 7.685 7.685 8.075 -0.390 RESID 119 (V): N 115.145 115.145 117.688 -2.543 RESID 119 (V): HA 4.194 4.194 4.056 0.138 RESID 119 (V): C 174.666 174.666 177.196 -2.530 RESID 119 (V): CA 61.962 61.962 63.620 -1.658 RESID 119 (V): CB 32.617 32.617 31.850 0.767 RESID 119 (V): H 7.132 7.132 7.695 -0.563 N HA C CA CB H RESID -2 (N): -0.936 ----- 0.462 0.609 ----- 0.123 RESID 2 (T): -6.334 -0.082 -0.080 -0.833 1.251 -0.318 RESID 3 (S): -4.799 ----- -0.171 -0.796 ----- -0.243 RESID 5 (G): 0.603 ----- 0.651 0.801 ----- 0.525 RESID 6 (Y): 0.642 -0.329 0.852 0.204 -1.543 0.142 RESID 7 (G): -0.816 ----- 0.081 -0.631 ----- -0.402 RESID 8 (Y): -2.366 -0.322 0.832 1.965 1.096 0.201 RESID 9 (G): -3.267 ----- -0.718 -0.281 ----- -0.309 RESID 10 (T): -1.185 0.038 -0.562 0.355 0.875 -0.049 RESID 11 (S): -1.669 -0.099 0.362 0.060 2.093 0.255 RESID 12 (A): -2.526 -0.324 1.735 0.533 -0.575 0.529 RESID 13 (A): -2.834 -0.403 2.082 0.509 -1.500 0.060 RESID 14 (A): -0.473 -0.273 1.782 0.185 -0.820 0.076 RESID 15 (G): -1.996 ----- 0.500 -0.357 ----- -0.019 RESID 16 (A): -1.480 -0.152 0.684 1.060 -0.495 -0.146 RESID 17 (G): -1.705 ----- -0.054 0.351 ----- -0.300 RESID 18 (V): -4.211 0.012 -0.337 0.706 0.355 0.261 RESID 19 (A): 7.013 0.811 1.170 -0.769 1.764 0.495 RESID 20 (A): 1.963 -0.149 0.034 2.338 0.689 0.392 RESID 21 (G): -6.815 ----- -1.472 -1.260 ----- -0.324 RESID 22 (S): -6.933 -0.272 1.589 0.882 1.359 -0.103 RESID 23 (Y): 1.675 -0.089 1.265 2.190 1.427 1.230 RESID 24 (A): -4.081 -0.697 1.155 3.688 -1.438 0.239 RESID 25 (G): -1.005 ----- -0.155 0.335 ----- 0.646 RESID 26 (A): -0.478 -0.245 -1.412 -0.360 0.660 -0.788 RESID 27 (V): -1.526 -0.428 1.200 0.445 0.999 -0.098 RESID 28 (N): -0.240 -0.123 -0.253 0.103 0.526 0.289 RESID 29 (R): -3.738 0.011 -0.535 0.456 0.324 -0.134 RESID 30 (L): 2.324 -0.203 -2.505 0.488 -0.893 -0.141 RESID 31 (S): -4.559 0.088 0.557 -0.597 0.272 -0.526 RESID 32 (S): 0.300 -0.223 -0.326 1.299 1.575 0.306 RESID 33 (A): -2.715 0.058 1.384 0.129 -0.724 0.022 RESID 34 (E): -1.568 0.043 -0.088 1.095 -0.353 1.222 RESID 35 (A): 1.902 -0.148 -0.414 0.598 1.080 -0.340 RESID 36 (A): -1.991 -0.219 1.179 0.470 -1.036 -0.355 RESID 37 (S): 0.807 -0.176 0.363 1.274 -0.357 0.144 RESID 38 (R): 2.646 -0.118 1.174 1.609 1.388 0.314 RESID 39 (V): 1.336 -0.328 1.036 1.828 -0.327 0.406 RESID 40 (S): -0.191 0.087 -0.277 1.046 0.239 0.025 RESID 41 (S): -0.226 -0.097 -0.572 1.687 0.461 0.341 RESID 42 (N): -1.483 0.169 -2.758 0.996 1.707 -0.305 RESID 43 (I): -1.625 -0.124 0.161 -0.090 0.282 -1.328 RESID 44 (A): 0.473 -0.000 1.729 0.916 -0.646 0.340 RESID 45 (A): -0.102 -0.142 0.786 0.764 -0.806 0.276 RESID 46 (I): -2.278 -0.220 -0.838 -1.328 -0.148 -0.270 RESID 47 (A): -0.334 -0.226 0.303 1.043 0.678 0.026 RESID 48 (S): -3.683 -0.255 1.595 1.242 -0.372 0.422 RESID 49 (G): 0.613 ----- 0.332 -0.300 ----- 0.490 RESID 50 (G): 1.564 ----- 0.976 -0.010 ----- 0.416 RESID 51 (A): 2.524 -0.735 0.054 1.758 -1.331 1.425 RESID 52 (S): -3.275 0.017 -0.151 0.198 0.103 -0.564 RESID 53 (A): 0.253 -0.006 -1.843 -0.705 1.124 -0.449 RESID 54 (L): -3.381 -0.165 -1.600 -0.217 0.030 -0.233 RESID 55 (P): ----- -0.144 ----- 1.902 -0.074 ----- RESID 56 (S): 1.273 -0.420 2.444 1.864 -0.955 0.152 RESID 57 (V): 4.884 -0.696 1.981 3.077 -2.542 0.724 RESID 58 (I): -2.446 -0.063 -2.056 -0.876 -0.537 0.285 RESID 59 (S): -0.191 -0.079 1.358 0.553 -0.248 -1.109 RESID 60 (N): -1.112 -0.406 0.733 1.156 0.381 0.457 RESID 61 (I): -0.211 -0.137 -0.759 0.951 0.957 0.569 RESID 62 (Y): -0.730 -0.388 -0.736 0.558 0.791 1.293 RESID 63 (S): -4.032 -0.055 0.443 -0.730 0.093 -0.228 RESID 64 (G): 0.899 ----- 0.282 0.504 ----- -0.119 RESID 65 (V): 3.362 -0.386 2.625 1.314 -0.284 1.265 RESID 66 (V): 2.167 0.249 2.404 0.432 0.182 0.487 RESID 67 (A): 3.181 -0.012 -0.175 0.260 -0.488 0.063 RESID 68 (S): -1.671 0.052 -0.570 0.987 0.196 0.008 RESID 69 (G): -0.222 ----- 0.067 0.437 ----- 0.387 RESID 70 (V): 1.098 -0.320 -0.195 1.201 -1.326 -0.824 RESID 71 (S): 1.721 -0.066 0.047 -0.024 0.708 0.254 RESID 72 (S): -0.994 0.038 -0.249 -0.687 -0.490 0.153 RESID 73 (N): 0.067 0.184 -0.858 0.647 -0.324 0.061 RESID 74 (E): 0.180 -0.054 -1.131 -0.465 1.970 -0.608 RESID 75 (A): -2.074 -0.257 -0.844 -0.164 0.331 -0.094 RESID 76 (L): -1.942 -0.138 -0.808 0.338 -1.458 0.699 RESID 77 (I): -2.879 -0.170 -1.262 -0.769 -0.186 0.157 RESID 78 (Q): -0.307 -0.290 -0.466 1.194 0.095 -0.665 RESID 79 (A): -2.738 -0.152 -0.348 -0.271 -0.514 1.161 RESID 80 (L): -3.260 -0.131 -0.267 0.451 0.387 0.625 RESID 81 (L): -0.025 0.069 1.446 -0.149 1.202 -0.218 RESID 82 (E): 7.550 -0.468 -0.755 2.458 -0.153 0.940 RESID 83 (L): 0.163 -0.315 -0.573 0.217 0.122 0.202 RESID 84 (L): 1.745 -0.484 0.218 2.510 1.822 0.660 RESID 85 (S): -1.115 -0.306 -0.824 3.263 -1.274 0.233 RESID 86 (A): -1.543 -0.275 -0.548 -0.232 -1.125 0.073 RESID 87 (L): 1.976 -0.424 0.370 1.136 1.978 0.619 RESID 88 (V): -1.526 -0.226 -0.074 0.259 -0.058 1.537 RESID 89 (H): 1.362 -0.213 1.550 1.130 1.466 0.704 RESID 90 (V): 0.918 -0.374 0.251 1.202 0.131 0.391 RESID 91 (L): -0.038 -0.296 -0.128 -0.036 1.575 0.975 RESID 92 (S): -0.236 0.096 -1.142 0.476 0.160 0.124 RESID 93 (S): 0.657 0.187 -2.417 -1.233 1.032 -0.269 RESID 94 (A): -0.620 0.404 -1.324 -2.065 2.846 0.348 RESID 95 (S): 4.004 0.666 -0.082 -1.508 2.546 0.643 RESID 96 (I): 7.333 -0.049 -0.524 -0.875 -0.063 0.859 RESID 97 (G): -1.106 ----- -0.483 0.369 ----- -0.006 RESID 98 (N): 1.287 -0.108 -0.074 0.653 -0.160 0.079 RESID 99 (V): -2.323 0.006 -1.627 -0.766 0.963 -0.016 RESID 100 (S): 1.046 0.171 -0.608 -0.733 0.622 0.159 RESID 101 (S): -5.774 -0.456 ----- 0.178 0.549 ----- RESID 102 (V): 1.921 -0.405 2.024 2.660 -1.677 0.052 RESID 103 (G): -0.045 ----- 1.779 0.584 ----- 0.650 RESID 104 (V): 1.012 -0.392 -1.375 1.747 -0.639 -0.237 RESID 105 (D): -1.259 -0.128 0.436 -1.155 -1.964 -0.032 RESID 106 (S): 4.676 0.057 0.332 -0.068 -0.311 -0.086 RESID 107 (T): 2.171 0.204 0.182 0.712 -1.940 0.606 RESID 108 (L): 0.785 0.032 0.146 1.136 -0.324 0.004 RESID 109 (N): -0.151 -0.180 -0.354 0.786 0.231 -0.135 RESID 110 (V): 0.953 -0.076 2.795 1.277 -0.119 0.517 RESID 111 (V): 2.810 -0.392 0.075 2.968 0.000 0.739 RESID 112 (Q): 1.521 -0.353 0.176 0.862 1.885 0.963 RESID 113 (D): -0.178 -0.139 0.481 0.601 0.524 0.656 RESID 114 (S): -1.581 -0.047 -0.551 0.767 0.019 0.439 RESID 115 (V): -4.601 -0.232 0.206 1.275 -0.259 0.315 RESID 116 (G): -1.277 ----- -0.015 0.220 ----- -0.180 RESID 117 (Q): -2.047 0.047 -0.238 -0.368 0.964 -0.482 RESID 118 (Y): -2.048 -0.176 -2.449 -0.972 -0.416 -0.390 RESID 119 (V): -2.543 0.138 -2.530 -1.658 0.767 -0.563 DATA CS_STAT_INFO N RMS: 2.632 ppm Count: 117 Average Difference: 0.464 +/- 2.602 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 130 Average Difference: 0.101 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 1.130 ppm Count: 116 Average Difference: -0.055 +/- 1.133 ppm DATA CS_STAT_INFO CA RMS: 1.171 ppm Count: 118 Average Difference: -0.501 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 1.038 ppm Count: 103 Average Difference: -0.161 +/- 1.030 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 116 Average Difference: -0.172 +/- 0.513 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID -4 (S): CB 63.876 63.876 63.464 0.412 RESID -2 (N): N 118.808 118.808 121.162 -2.354 RESID -2 (N): C 175.184 175.184 174.622 0.562 RESID -2 (N): CA 53.399 53.399 53.185 0.213 RESID -2 (N): H 8.307 8.307 8.580 -0.273 RESID 2 (T): N 116.876 116.876 123.710 -6.834 RESID 2 (T): HA 4.348 4.348 4.504 -0.156 RESID 2 (T): C 174.600 174.600 173.253 1.347 RESID 2 (T): CA 61.785 61.785 61.796 -0.011 RESID 2 (T): CB 69.800 69.800 71.067 -1.267 RESID 2 (T): H 8.176 8.176 8.430 -0.254 RESID 3 (S): N 117.968 117.968 121.742 -3.774 RESID 3 (S): C 174.732 174.732 174.470 0.262 RESID 3 (S): CA 58.585 58.585 59.795 -1.210 RESID 3 (S): H 8.248 8.248 8.702 -0.454 RESID 5 (G): N 108.381 108.381 107.521 0.860 RESID 5 (G): C 173.728 173.728 172.193 1.535 RESID 5 (G): CA 45.215 45.215 45.591 -0.376 RESID 5 (G): H 8.134 8.134 7.859 0.275 RESID 6 (Y): N 120.011 120.011 115.821 4.190 RESID 6 (Y): HA 4.464 4.464 5.167 -0.703 RESID 6 (Y): C 176.232 176.232 174.453 1.779 RESID 6 (Y): CA 58.175 58.175 56.333 1.842 RESID 6 (Y): CB 38.764 38.764 39.751 -0.987 RESID 6 (Y): H 8.096 8.096 7.981 0.115 RESID 7 (G): N 110.530 110.530 110.402 0.128 RESID 7 (G): C 173.772 173.772 172.089 1.683 RESID 7 (G): CA 45.222 45.222 45.811 -0.589 RESID 7 (G): H 8.283 8.283 8.941 -0.658 RESID 8 (Y): N 120.132 120.132 119.333 0.799 RESID 8 (Y): HA 4.483 4.483 5.016 -0.533 RESID 8 (Y): C 176.420 176.420 174.763 1.657 RESID 8 (Y): CA 58.334 58.334 55.951 2.383 RESID 8 (Y): CB 38.745 38.745 39.618 -0.873 RESID 8 (Y): H 7.987 7.987 7.910 0.077 RESID 9 (G): N 110.831 110.831 109.535 1.296 RESID 9 (G): C 174.335 174.335 172.847 1.488 RESID 9 (G): CA 45.449 45.449 45.177 0.272 RESID 9 (G): H 8.400 8.400 8.653 -0.253 RESID 10 (T): N 113.216 113.216 113.610 -0.394 RESID 10 (T): HA 4.366 4.366 4.864 -0.498 RESID 10 (T): C 174.721 174.721 173.926 0.795 RESID 10 (T): CA 61.829 61.829 61.640 0.189 RESID 10 (T): CB 69.881 69.881 70.136 -0.255 RESID 10 (T): H 8.012 8.012 7.872 0.140 RESID 11 (S): N 117.904 117.904 117.921 -0.017 RESID 11 (S): HA 4.414 4.414 4.798 -0.384 RESID 11 (S): C 174.335 174.335 173.128 1.207 RESID 11 (S): CA 58.363 58.363 58.135 0.228 RESID 11 (S): CB 63.911 63.911 64.414 -0.503 RESID 11 (S): H 8.342 8.342 8.608 -0.266 RESID 12 (A): N 126.003 126.003 124.447 1.556 RESID 12 (A): HA 4.238 4.238 4.557 -0.319 RESID 12 (A): C 177.468 177.468 175.494 1.974 RESID 12 (A): CA 52.772 52.772 52.257 0.515 RESID 12 (A): CB 19.088 19.088 20.030 -0.942 RESID 12 (A): H 8.274 8.274 8.385 -0.111 RESID 13 (A): N 122.954 122.954 123.840 -0.886 RESID 13 (A): HA 4.225 4.225 4.764 -0.539 RESID 13 (A): C 178.207 178.207 175.767 2.440 RESID 13 (A): CA 52.579 52.579 51.558 1.021 RESID 13 (A): CB 19.291 19.291 20.962 -1.671 RESID 13 (A): H 8.121 8.121 8.293 -0.172 RESID 14 (A): N 123.733 123.733 123.670 0.063 RESID 14 (A): HA 4.257 4.257 4.613 -0.356 RESID 14 (A): C 178.227 178.227 177.098 1.129 RESID 14 (A): CA 52.749 52.749 52.183 0.566 RESID 14 (A): CB 19.276 19.276 21.134 -1.858 RESID 14 (A): H 8.262 8.262 8.481 -0.219 RESID 15 (G): N 108.014 108.014 110.119 -2.105 RESID 15 (G): C 173.849 173.849 173.609 0.240 RESID 15 (G): CA 45.311 45.311 45.118 0.193 RESID 15 (G): H 8.239 8.239 8.822 -0.583 RESID 16 (A): N 123.529 123.529 125.031 -1.502 RESID 16 (A): HA 4.298 4.298 4.763 -0.465 RESID 16 (A): C 178.108 178.108 175.672 2.436 RESID 16 (A): CA 52.711 52.711 51.598 1.113 RESID 16 (A): CB 19.316 19.316 21.663 -2.347 RESID 16 (A): H 8.102 8.102 7.724 0.378 RESID 17 (G): N 108.099 108.099 109.111 -1.012 RESID 17 (G): C 174.081 174.081 173.876 0.205 RESID 17 (G): CA 45.235 45.235 46.142 -0.907 RESID 17 (G): H 8.356 8.356 8.490 -0.134 RESID 18 (V): N 119.220 119.220 119.637 -0.417 RESID 18 (V): HA 4.067 4.067 4.085 -0.018 RESID 18 (V): C 175.946 175.946 176.343 -0.397 RESID 18 (V): CA 62.283 62.283 62.017 0.266 RESID 18 (V): CB 32.764 32.764 32.379 0.385 RESID 18 (V): H 7.899 7.899 8.011 -0.112 RESID 19 (A): N 127.804 127.804 120.995 6.809 RESID 19 (A): HA 4.287 4.287 3.931 0.356 RESID 19 (A): C 177.303 177.303 177.120 0.183 RESID 19 (A): CA 52.460 52.460 53.819 -1.359 RESID 19 (A): CB 19.299 19.299 16.882 2.417 RESID 19 (A): H 8.377 8.377 8.526 -0.149 RESID 20 (A): N 123.602 123.602 121.807 1.795 RESID 20 (A): HA 4.279 4.279 4.227 0.052 RESID 20 (A): C 178.086 178.086 177.723 0.363 RESID 20 (A): CA 52.752 52.752 53.610 -0.858 RESID 20 (A): CB 19.315 19.315 19.443 -0.128 RESID 20 (A): H 8.261 8.261 8.276 -0.015 RESID 21 (G): N 108.033 108.033 103.820 4.213 RESID 21 (G): C 174.213 174.213 173.393 0.820 RESID 21 (G): CA 45.291 45.291 45.210 0.081 RESID 21 (G): H 8.323 8.323 7.982 0.341 RESID 22 (S): N 115.596 115.596 115.024 0.572 RESID 22 (S): HA 4.369 4.369 4.401 -0.032 RESID 22 (S): C 175.328 175.328 172.199 3.129 RESID 22 (S): CA 58.686 58.686 58.034 0.652 RESID 22 (S): CB 63.915 63.915 63.295 0.620 RESID 22 (S): H 8.118 8.118 8.121 -0.003 RESID 23 (Y): N 121.490 121.490 121.228 0.262 RESID 23 (Y): HA 4.769 4.769 5.105 -0.336 RESID 23 (Y): C 175.890 175.890 173.851 2.039 RESID 23 (Y): CA 57.724 57.724 55.576 2.148 RESID 23 (Y): CB 37.863 37.863 39.883 -2.020 RESID 23 (Y): H 8.620 8.620 7.428 1.192 RESID 24 (A): N 121.940 121.940 125.534 -3.594 RESID 24 (A): HA 3.881 3.881 4.717 -0.836 RESID 24 (A): C 179.366 179.366 177.514 1.852 RESID 24 (A): CA 55.393 55.393 51.988 3.405 RESID 24 (A): CB 18.540 18.540 21.109 -2.569 RESID 24 (A): H 8.127 8.127 8.986 -0.859 RESID 25 (G): N 106.527 106.527 109.182 -2.655 RESID 25 (G): C 175.074 175.074 175.347 -0.273 RESID 25 (G): CA 47.197 47.197 47.013 0.184 RESID 25 (G): H 8.647 8.647 8.524 0.123 RESID 26 (A): N 122.752 122.752 124.705 -1.953 RESID 26 (A): HA 4.027 4.027 4.212 -0.185 RESID 26 (A): C 177.490 177.490 179.957 -2.467 RESID 26 (A): CA 54.536 54.536 55.044 -0.508 RESID 26 (A): CB 18.976 18.976 18.355 0.621 RESID 26 (A): H 7.552 7.552 7.755 -0.203 RESID 27 (V): N 113.110 113.110 116.513 -3.403 RESID 27 (V): HA 3.461 3.461 3.760 -0.299 RESID 27 (V): C 179.366 179.366 177.922 1.444 RESID 27 (V): CA 65.563 65.563 65.135 0.428 RESID 27 (V): CB 32.095 32.095 31.314 0.781 RESID 27 (V): H 7.283 7.283 7.750 -0.467 RESID 28 (N): N 119.671 119.671 118.580 1.091 RESID 28 (N): HA 4.355 4.355 4.509 -0.154 RESID 28 (N): C 177.667 177.667 177.633 0.034 RESID 28 (N): CA 56.091 56.091 55.740 0.350 RESID 28 (N): CB 38.320 38.320 37.922 0.398 RESID 28 (N): H 8.374 8.374 8.413 -0.039 RESID 29 (R): N 116.957 116.957 120.352 -3.395 RESID 29 (R): HA 4.118 4.118 4.159 -0.041 RESID 29 (R): C 177.457 177.457 178.499 -1.042 RESID 29 (R): CA 58.695 58.695 58.264 0.431 RESID 29 (R): CB 30.137 30.137 29.988 0.149 RESID 29 (R): H 7.860 7.860 7.557 0.303 RESID 30 (L): N 121.060 121.060 118.700 2.360 RESID 30 (L): HA 3.954 3.954 4.182 -0.228 RESID 30 (L): C 174.975 174.975 177.647 -2.672 RESID 30 (L): CA 57.222 57.222 56.838 0.384 RESID 30 (L): CB 40.958 40.958 41.763 -0.805 RESID 30 (L): H 7.524 7.524 7.784 -0.260 RESID 31 (S): N 106.764 106.764 112.339 -5.575 RESID 31 (S): HA 4.523 4.523 4.501 0.022 RESID 31 (S): C 174.666 174.666 173.974 0.692 RESID 31 (S): CA 57.680 57.680 58.611 -0.930 RESID 31 (S): CB 63.290 63.290 63.380 -0.090 RESID 31 (S): H 7.046 7.046 7.621 -0.575 RESID 32 (S): N 117.235 117.235 115.562 1.673 RESID 32 (S): HA 4.383 4.383 4.725 -0.342 RESID 32 (S): C 174.677 174.677 174.478 0.199 RESID 32 (S): CA 58.027 58.027 56.939 1.088 RESID 32 (S): CB 66.069 66.069 64.586 1.483 RESID 32 (S): H 7.721 7.721 7.327 0.394 RESID 33 (A): N 126.048 126.048 123.379 2.669 RESID 33 (A): HA 4.098 4.098 4.186 -0.088 RESID 33 (A): C 180.822 180.822 179.361 1.461 RESID 33 (A): CA 54.741 54.741 54.228 0.513 RESID 33 (A): CB 18.029 18.029 18.824 -0.795 RESID 33 (A): H 8.980 8.980 8.716 0.264 RESID 34 (E): N 117.978 117.978 119.905 -1.927 RESID 34 (E): HA 3.935 3.935 3.864 0.071 RESID 34 (E): C 178.560 178.560 178.650 -0.090 RESID 34 (E): CA 60.374 60.374 59.136 1.238 RESID 34 (E): CB 28.813 28.813 29.325 -0.512 RESID 34 (E): H 8.993 8.993 7.992 1.001 RESID 35 (A): N 123.748 123.748 121.720 2.028 RESID 35 (A): HA 4.051 4.051 4.280 -0.229 RESID 35 (A): C 179.101 179.101 179.455 -0.354 RESID 35 (A): CA 55.419 55.419 54.962 0.458 RESID 35 (A): CB 19.284 19.284 18.339 0.945 RESID 35 (A): H 7.443 7.443 7.704 -0.261 RESID 36 (A): N 118.503 118.503 119.883 -1.380 RESID 36 (A): HA 3.755 3.755 3.942 -0.187 RESID 36 (A): C 180.745 180.745 179.654 1.091 RESID 36 (A): CA 55.541 55.541 54.993 0.548 RESID 36 (A): CB 17.026 17.026 18.021 -0.995 RESID 36 (A): H 7.484 7.484 7.842 -0.358 RESID 37 (S): N 114.688 114.688 113.858 0.830 RESID 37 (S): HA 4.170 4.170 4.318 -0.148 RESID 37 (S): C 177.214 177.214 176.612 0.602 RESID 37 (S): CA 61.628 61.628 60.609 1.019 RESID 37 (S): CB 62.653 62.653 63.293 -0.640 RESID 37 (S): H 8.178 8.178 7.938 0.240 RESID 38 (R): N 123.817 123.817 120.712 3.105 RESID 38 (R): HA 4.004 4.004 4.181 -0.177 RESID 38 (R): C 179.564 179.564 178.460 1.104 RESID 38 (R): CA 60.657 60.657 58.827 1.831 RESID 38 (R): CB 31.813 31.813 30.595 1.218 RESID 38 (R): H 7.882 7.882 7.821 0.061 RESID 39 (V): N 120.446 120.446 119.182 1.264 RESID 39 (V): HA 3.329 3.329 3.751 -0.422 RESID 39 (V): C 178.505 178.505 177.513 0.992 RESID 39 (V): CA 68.194 68.194 66.292 1.902 RESID 39 (V): CB 31.570 31.570 32.078 -0.508 RESID 39 (V): H 8.543 8.543 8.492 0.051 RESID 40 (S): N 114.009 114.009 114.245 -0.236 RESID 40 (S): HA 4.080 4.080 3.972 0.108 RESID 40 (S): C 176.340 176.340 176.672 -0.332 RESID 40 (S): CA 62.940 62.940 61.921 1.019 RESID 40 (S): CB 62.953 62.953 62.470 0.483 RESID 40 (S): H 8.602 8.602 7.792 0.810 RESID 41 (S): N 114.648 114.648 115.156 -0.508 RESID 41 (S): HA 4.333 4.333 4.408 -0.075 RESID 41 (S): C 174.390 174.390 175.354 -0.964 RESID 41 (S): CA 60.828 60.828 59.819 1.009 RESID 41 (S): CB 63.563 63.563 63.293 0.270 RESID 41 (S): H 8.003 8.003 7.836 0.167 RESID 42 (N): N 117.849 117.849 119.668 -1.819 RESID 42 (N): HA 4.964 4.964 4.756 0.208 RESID 42 (N): C 174.677 174.677 177.530 -2.853 RESID 42 (N): CA 55.363 55.363 54.623 0.740 RESID 42 (N): CB 42.266 42.266 40.280 1.986 RESID 42 (N): H 7.600 7.600 7.871 -0.271 RESID 43 (I): N 116.952 116.952 118.371 -1.419 RESID 43 (I): HA 3.671 3.671 3.743 -0.072 RESID 43 (I): C 176.773 176.773 176.644 0.129 RESID 43 (I): CA 65.227 65.227 65.323 -0.096 RESID 43 (I): CB 37.410 37.410 37.083 0.327 RESID 43 (I): H 7.336 7.336 8.482 -1.146 RESID 44 (A): N 122.396 122.396 121.550 0.846 RESID 44 (A): HA 4.036 4.036 4.036 0.000 RESID 44 (A): C 180.304 180.304 178.489 1.815 RESID 44 (A): CA 55.388 55.388 54.462 0.926 RESID 44 (A): CB 17.488 17.488 18.048 -0.560 RESID 44 (A): H 8.617 8.617 8.359 0.258 RESID 45 (A): N 120.804 120.804 120.756 0.048 RESID 45 (A): HA 4.053 4.053 4.243 -0.190 RESID 45 (A): C 180.591 180.591 179.693 0.898 RESID 45 (A): CA 54.752 54.752 54.243 0.509 RESID 45 (A): CB 18.617 18.617 19.165 -0.548 RESID 45 (A): H 7.913 7.913 7.695 0.218 RESID 46 (I): N 117.637 117.637 120.071 -2.434 RESID 46 (I): HA 3.628 3.628 3.848 -0.220 RESID 46 (I): C 177.612 177.612 177.977 -0.365 RESID 46 (I): CA 63.279 63.279 63.650 -0.371 RESID 46 (I): CB 37.660 37.660 37.702 -0.042 RESID 46 (I): H 7.313 7.313 7.269 0.044 RESID 47 (A): N 121.493 121.493 120.862 0.631 RESID 47 (A): HA 3.944 3.944 4.063 -0.119 RESID 47 (A): C 178.538 178.538 177.924 0.614 RESID 47 (A): CA 55.387 55.387 54.432 0.955 RESID 47 (A): CB 18.979 18.979 18.407 0.572 RESID 47 (A): H 8.413 8.413 8.313 0.100 RESID 48 (S): N 109.024 109.024 112.284 -3.260 RESID 48 (S): HA 4.352 4.352 4.631 -0.279 RESID 48 (S): C 176.056 176.056 174.854 1.202 RESID 48 (S): CA 59.977 59.977 58.720 1.257 RESID 48 (S): CB 63.838 63.838 64.233 -0.395 RESID 48 (S): H 8.030 8.030 7.660 0.370 RESID 49 (G): N 108.121 108.121 107.821 0.300 RESID 49 (G): C 174.820 174.820 175.226 -0.406 RESID 49 (G): CA 45.193 45.193 44.918 0.275 RESID 49 (G): H 8.048 8.048 7.447 0.601 RESID 50 (G): N 111.955 111.955 110.530 1.425 RESID 50 (G): C 174.975 174.975 174.393 0.582 RESID 50 (G): CA 46.182 46.182 46.279 -0.097 RESID 50 (G): H 8.409 8.409 8.050 0.359 RESID 51 (A): N 126.247 126.247 123.570 2.677 RESID 51 (A): HA 3.819 3.819 4.683 -0.864 RESID 51 (A): C 179.697 179.697 178.923 0.774 RESID 51 (A): CA 55.060 55.060 52.854 2.206 RESID 51 (A): CB 18.279 18.279 19.932 -1.653 RESID 51 (A): H 9.119 9.119 7.978 1.141 RESID 52 (S): N 111.975 111.975 116.462 -4.487 RESID 52 (S): HA 4.222 4.222 4.250 -0.028 RESID 52 (S): C 174.983 174.983 174.709 0.274 RESID 52 (S): CA 60.814 60.814 60.145 0.669 RESID 52 (S): CB 62.977 62.977 63.354 -0.377 RESID 52 (S): H 8.231 8.231 8.495 -0.264 RESID 53 (A): N 122.484 122.484 123.039 -0.555 RESID 53 (A): HA 4.402 4.402 4.437 -0.035 RESID 53 (A): C 177.391 177.391 178.429 -1.038 RESID 53 (A): CA 52.127 52.127 52.776 -0.649 RESID 53 (A): CB 19.946 19.946 18.450 1.496 RESID 53 (A): H 7.602 7.602 7.977 -0.375 RESID 54 (L): N 117.414 117.414 120.188 -2.774 RESID 54 (L): HA 3.879 3.879 4.127 -0.248 RESID 54 (L): C 174.434 174.434 176.100 -1.666 RESID 54 (L): CA 60.315 60.315 59.591 0.724 RESID 54 (L): CB 39.620 39.620 39.689 -0.069 RESID 54 (L): H 7.408 7.408 7.575 -0.167 RESID 55 (P): HA 4.191 4.191 4.261 -0.070 RESID 55 (P): CA 66.934 66.934 65.862 1.072 RESID 55 (P): CB 31.050 31.050 31.109 -0.059 RESID 56 (S): N 113.559 113.559 110.338 3.221 RESID 56 (S): HA 4.234 4.234 4.453 -0.219 RESID 56 (S): C 176.552 176.552 174.440 2.112 RESID 56 (S): CA 61.233 61.233 59.086 2.147 RESID 56 (S): CB 62.733 62.733 62.759 -0.026 RESID 56 (S): H 7.834 7.834 8.171 -0.337 RESID 57 (V): N 123.292 123.292 118.369 4.923 RESID 57 (V): HA 3.743 3.743 4.316 -0.573 RESID 57 (V): C 178.042 178.042 176.133 1.909 RESID 57 (V): CA 66.460 66.460 63.139 3.321 RESID 57 (V): CB 31.768 31.768 33.721 -1.953 RESID 57 (V): H 8.263 8.263 7.650 0.613 RESID 58 (I): N 118.510 118.510 121.407 -2.897 RESID 58 (I): HA 3.684 3.684 3.687 -0.003 RESID 58 (I): C 176.221 176.221 177.840 -1.619 RESID 58 (I): CA 65.082 65.082 66.610 -1.528 RESID 58 (I): CB 37.349 37.349 37.772 -0.423 RESID 58 (I): H 8.873 8.873 8.840 0.033 RESID 59 (S): N 114.238 114.238 113.556 0.682 RESID 59 (S): HA 4.305 4.305 4.499 -0.194 RESID 59 (S): C 177.534 177.534 176.395 1.139 RESID 59 (S): CA 61.586 61.586 60.735 0.851 RESID 59 (S): CB 62.951 62.951 63.195 -0.244 RESID 59 (S): H 7.388 7.388 8.252 -0.864 RESID 60 (N): N 120.810 120.810 120.687 0.123 RESID 60 (N): HA 4.360 4.360 4.618 -0.258 RESID 60 (N): C 178.616 178.616 177.566 1.050 RESID 60 (N): CA 56.715 56.715 55.745 0.970 RESID 60 (N): CB 38.996 38.996 38.450 0.546 RESID 60 (N): H 8.147 8.147 7.797 0.350 RESID 61 (I): N 121.116 121.116 121.469 -0.353 RESID 61 (I): HA 3.521 3.521 3.663 -0.142 RESID 61 (I): C 176.972 176.972 177.734 -0.762 RESID 61 (I): CA 66.562 66.562 65.447 1.115 RESID 61 (I): CB 39.006 39.006 38.112 0.894 RESID 61 (I): H 8.642 8.642 7.654 0.988 RESID 62 (Y): N 119.953 119.953 120.620 -0.667 RESID 62 (Y): HA 3.623 3.623 3.964 -0.341 RESID 62 (Y): C 176.828 176.828 177.665 -0.837 RESID 62 (Y): CA 63.083 63.083 61.944 1.139 RESID 62 (Y): CB 38.975 38.975 38.481 0.494 RESID 62 (Y): H 9.192 9.192 8.326 0.866 RESID 63 (S): N 111.464 111.464 113.843 -2.379 RESID 63 (S): HA 4.035 4.035 4.229 -0.194 RESID 63 (S): C 177.325 177.325 177.206 0.119 RESID 63 (S): CA 62.027 62.027 61.704 0.323 RESID 63 (S): CB 62.565 62.565 62.290 0.275 RESID 63 (S): H 8.320 8.320 8.058 0.262 RESID 64 (G): N 110.383 110.383 109.852 0.531 RESID 64 (G): C 175.581 175.581 175.960 -0.379 RESID 64 (G): CA 47.314 47.314 46.863 0.451 RESID 64 (G): H 7.724 7.724 7.489 0.235 RESID 65 (V): N 124.665 124.665 123.775 0.890 RESID 65 (V): HA 3.244 3.244 3.632 -0.388 RESID 65 (V): C 180.072 180.072 178.402 1.670 RESID 65 (V): CA 67.004 67.004 66.446 0.558 RESID 65 (V): CB 31.708 31.708 31.607 0.101 RESID 65 (V): H 8.584 8.584 7.722 0.862 RESID 66 (V): N 120.803 120.803 118.774 2.029 RESID 66 (V): HA 3.723 3.723 3.536 0.187 RESID 66 (V): C 179.829 179.829 177.273 2.556 RESID 66 (V): CA 66.215 66.215 65.088 1.127 RESID 66 (V): CB 31.755 31.755 30.661 1.094 RESID 66 (V): H 8.305 8.305 7.689 0.616 RESID 67 (A): N 123.266 123.266 120.660 2.606 RESID 67 (A): HA 4.164 4.164 4.178 -0.014 RESID 67 (A): C 178.560 178.560 178.967 -0.407 RESID 67 (A): CA 54.424 54.424 54.080 0.344 RESID 67 (A): CB 18.011 18.011 18.368 -0.357 RESID 67 (A): H 7.979 7.979 7.559 0.420 RESID 68 (S): N 112.669 112.669 113.307 -0.638 RESID 68 (S): HA 4.436 4.436 4.369 0.067 RESID 68 (S): C 174.555 174.555 174.695 -0.140 RESID 68 (S): CA 59.634 59.634 59.407 0.227 RESID 68 (S): CB 63.943 63.943 63.768 0.175 RESID 68 (S): H 7.674 7.674 7.510 0.164 RESID 69 (G): N 109.146 109.146 108.685 0.461 RESID 69 (G): C 173.904 173.904 174.255 -0.351 RESID 69 (G): CA 45.231 45.231 44.784 0.447 RESID 69 (G): H 7.939 7.939 7.428 0.511 RESID 70 (V): N 119.926 119.926 119.699 0.227 RESID 70 (V): HA 3.910 3.910 4.248 -0.338 RESID 70 (V): C 174.997 174.997 175.860 -0.863 RESID 70 (V): CA 62.284 62.284 61.077 1.207 RESID 70 (V): CB 32.424 32.424 34.115 -1.691 RESID 70 (V): H 6.723 6.723 7.505 -0.782 RESID 71 (S): N 120.581 120.581 121.401 -0.820 RESID 71 (S): HA 4.386 4.386 4.334 0.052 RESID 71 (S): C 175.559 175.559 175.119 0.440 RESID 71 (S): CA 58.441 58.441 59.061 -0.620 RESID 71 (S): CB 64.632 64.632 63.733 0.899 RESID 71 (S): H 8.577 8.577 8.484 0.093 RESID 72 (S): N 117.898 117.898 118.272 -0.374 RESID 72 (S): HA 4.083 4.083 4.030 0.053 RESID 72 (S): C 176.255 176.255 176.563 -0.308 RESID 72 (S): CA 61.586 61.586 61.914 -0.328 RESID 72 (S): CB 62.622 62.622 63.244 -0.622 RESID 72 (S): H 8.889 8.889 8.515 0.374 RESID 73 (N): N 118.976 118.976 118.987 -0.011 RESID 73 (N): HA 4.657 4.657 4.463 0.194 RESID 73 (N): C 176.506 176.506 177.188 -0.682 RESID 73 (N): CA 56.061 56.061 55.599 0.463 RESID 73 (N): CB 38.000 38.000 38.340 -0.340 RESID 73 (N): H 8.519 8.519 8.645 -0.126 RESID 74 (E): N 118.543 118.543 118.006 0.537 RESID 74 (E): HA 4.110 4.110 4.015 0.095 RESID 74 (E): C 176.994 176.994 177.841 -0.847 RESID 74 (E): CA 58.026 58.026 58.122 -0.096 RESID 74 (E): CB 31.363 31.363 29.160 2.203 RESID 74 (E): H 7.768 7.768 8.324 -0.556 RESID 75 (A): N 121.901 121.901 124.007 -2.106 RESID 75 (A): HA 3.690 3.690 4.042 -0.352 RESID 75 (A): C 178.318 178.318 179.380 -1.062 RESID 75 (A): CA 55.228 55.228 55.159 0.069 RESID 75 (A): CB 18.641 18.641 18.120 0.521 RESID 75 (A): H 8.069 8.069 8.215 -0.146 RESID 76 (L): N 117.360 117.360 119.757 -2.397 RESID 76 (L): HA 4.110 4.110 4.156 -0.046 RESID 76 (L): C 177.854 177.854 178.640 -0.786 RESID 76 (L): CA 58.014 58.014 57.771 0.243 RESID 76 (L): CB 40.768 40.768 41.998 -1.230 RESID 76 (L): H 8.121 8.121 7.463 0.658 RESID 77 (I): N 116.714 116.714 118.959 -2.245 RESID 77 (I): HA 3.452 3.452 3.605 -0.153 RESID 77 (I): C 176.883 176.883 178.178 -1.295 RESID 77 (I): CA 64.258 64.258 64.817 -0.559 RESID 77 (I): CB 36.742 36.742 36.682 0.060 RESID 77 (I): H 7.607 7.607 7.339 0.268 RESID 78 (Q): N 119.338 119.338 119.795 -0.457 RESID 78 (Q): HA 3.632 3.632 3.890 -0.258 RESID 78 (Q): C 177.521 177.521 178.080 -0.559 RESID 78 (Q): CA 60.320 60.320 59.032 1.288 RESID 78 (Q): CB 28.175 28.175 28.100 0.075 RESID 78 (Q): H 8.119 8.119 8.692 -0.573 RESID 79 (A): N 119.218 119.218 121.857 -2.639 RESID 79 (A): HA 3.872 3.872 4.038 -0.166 RESID 79 (A): C 179.311 179.311 179.943 -0.632 RESID 79 (A): CA 54.825 54.825 55.050 -0.225 RESID 79 (A): CB 17.819 17.819 18.226 -0.407 RESID 79 (A): H 8.639 8.639 7.741 0.898 RESID 80 (L): N 116.262 116.262 118.580 -2.318 RESID 80 (L): HA 3.899 3.899 3.901 -0.002 RESID 80 (L): C 178.914 178.914 179.176 -0.262 RESID 80 (L): CA 58.011 58.011 57.542 0.469 RESID 80 (L): CB 41.615 41.615 41.652 -0.037 RESID 80 (L): H 8.450 8.450 7.754 0.696 RESID 81 (L): N 118.995 118.995 119.868 -0.873 RESID 81 (L): HA 3.972 3.972 3.869 0.103 RESID 81 (L): C 180.127 180.127 179.553 0.574 RESID 81 (L): CA 57.983 57.983 58.285 -0.302 RESID 81 (L): CB 42.543 42.543 41.264 1.279 RESID 81 (L): H 8.151 8.151 8.561 -0.410 RESID 82 (E): N 124.890 124.890 118.894 5.996 RESID 82 (E): HA 3.633 3.633 4.197 -0.564 RESID 82 (E): C 178.505 178.505 179.297 -0.792 RESID 82 (E): CA 61.300 61.300 58.655 2.645 RESID 82 (E): CB 29.779 29.779 29.542 0.237 RESID 82 (E): H 8.659 8.659 8.214 0.445 RESID 83 (L): N 121.487 121.487 121.266 0.221 RESID 83 (L): HA 3.820 3.820 4.262 -0.442 RESID 83 (L): C 178.163 178.163 178.312 -0.149 RESID 83 (L): CA 58.155 58.155 57.365 0.790 RESID 83 (L): CB 41.634 41.634 41.837 -0.204 RESID 83 (L): H 8.658 8.658 7.743 0.915 RESID 84 (L): N 118.904 118.904 119.257 -0.353 RESID 84 (L): HA 3.786 3.786 4.198 -0.412 RESID 84 (L): C 178.064 178.064 178.265 -0.201 RESID 84 (L): CA 58.663 58.663 56.974 1.689 RESID 84 (L): CB 42.205 42.205 40.902 1.303 RESID 84 (L): H 8.803 8.803 8.484 0.319 RESID 85 (S): N 114.347 114.347 114.669 -0.322 RESID 85 (S): HA 4.211 4.211 4.450 -0.239 RESID 85 (S): C 174.633 174.633 175.844 -1.211 RESID 85 (S): CA 62.957 62.957 60.079 2.878 RESID 85 (S): CB 62.947 62.947 64.101 -1.154 RESID 85 (S): H 7.879 7.879 7.789 0.090 RESID 86 (A): N 124.206 124.206 126.435 -2.229 RESID 86 (A): HA 3.770 3.770 4.066 -0.296 RESID 86 (A): C 178.538 178.538 179.348 -0.810 RESID 86 (A): CA 55.366 55.366 55.376 -0.010 RESID 86 (A): CB 17.344 17.344 18.499 -1.155 RESID 86 (A): H 8.199 8.199 7.428 0.771 RESID 87 (L): N 116.463 116.463 115.666 0.797 RESID 87 (L): HA 3.821 3.821 4.133 -0.312 RESID 87 (L): C 178.709 178.709 178.586 0.123 RESID 87 (L): CA 58.354 58.354 57.625 0.729 RESID 87 (L): CB 42.594 42.594 40.400 2.194 RESID 87 (L): H 8.140 8.140 7.481 0.659 RESID 88 (V): N 118.854 118.854 120.289 -1.435 RESID 88 (V): HA 3.403 3.403 3.529 -0.126 RESID 88 (V): C 177.766 177.766 177.852 -0.086 RESID 88 (V): CA 66.665 66.665 66.480 0.185 RESID 88 (V): CB 31.447 31.447 31.444 0.003 RESID 88 (V): H 8.716 8.716 7.349 1.367 RESID 89 (H): N 121.227 121.227 119.953 1.274 RESID 89 (H): HA 4.039 4.039 4.298 -0.259 RESID 89 (H): C 178.880 178.880 177.985 0.895 RESID 89 (H): CA 61.322 61.322 59.609 1.713 RESID 89 (H): CB 31.748 31.748 30.253 1.495 RESID 89 (H): H 8.664 8.664 8.175 0.489 RESID 90 (V): N 118.094 118.094 118.589 -0.495 RESID 90 (V): HA 3.567 3.567 3.883 -0.316 RESID 90 (V): C 177.733 177.733 177.124 0.609 RESID 90 (V): CA 66.830 66.830 65.585 1.245 RESID 90 (V): CB 31.600 31.600 31.255 0.345 RESID 90 (V): H 7.994 7.994 7.753 0.241 RESID 91 (L): N 119.672 119.672 119.744 -0.072 RESID 91 (L): HA 3.832 3.832 4.057 -0.225 RESID 91 (L): C 178.869 178.869 178.349 0.520 RESID 91 (L): CA 57.758 57.758 57.369 0.389 RESID 91 (L): CB 41.939 41.939 40.229 1.710 RESID 91 (L): H 8.393 8.393 7.680 0.713 RESID 92 (S): N 113.554 113.554 112.957 0.597 RESID 92 (S): HA 4.297 4.297 3.908 0.389 RESID 92 (S): C 174.500 174.500 175.292 -0.792 RESID 92 (S): CA 61.410 61.410 60.383 1.027 RESID 92 (S): CB 63.254 63.254 62.605 0.649 RESID 92 (S): H 7.900 7.900 7.573 0.327 RESID 93 (S): N 115.055 115.055 115.507 -0.452 RESID 93 (S): HA 4.704 4.704 4.785 -0.081 RESID 93 (S): C 173.044 173.044 174.574 -1.530 RESID 93 (S): CA 57.967 57.967 58.412 -0.445 RESID 93 (S): CB 64.574 64.574 64.004 0.570 RESID 93 (S): H 7.420 7.420 7.391 0.029 RESID 94 (A): N 124.504 124.504 125.588 -1.084 RESID 94 (A): HA 4.629 4.629 4.157 0.472 RESID 94 (A): C 176.199 176.199 177.012 -0.813 RESID 94 (A): CA 51.469 51.469 53.554 -2.086 RESID 94 (A): CB 21.620 21.620 19.035 2.585 RESID 94 (A): H 7.476 7.476 7.365 0.111 RESID 95 (S): N 115.739 115.739 112.850 2.889 RESID 95 (S): HA 4.758 4.758 4.348 0.410 RESID 95 (S): C 174.136 174.136 173.462 0.674 RESID 95 (S): CA 57.343 57.343 58.841 -1.498 RESID 95 (S): CB 63.303 63.303 61.608 1.694 RESID 95 (S): H 8.483 8.483 7.502 0.981 RESID 96 (I): N 128.288 128.288 120.342 7.946 RESID 96 (I): HA 3.993 3.993 4.028 -0.035 RESID 96 (I): C 175.868 175.868 174.566 1.302 RESID 96 (I): CA 61.362 61.362 62.522 -1.160 RESID 96 (I): CB 38.613 38.613 39.252 -0.639 RESID 96 (I): H 8.869 8.869 8.240 0.629 RESID 97 (G): N 115.495 115.495 114.058 1.437 RESID 97 (G): C 173.022 173.022 173.252 -0.230 RESID 97 (G): CA 44.870 44.870 45.214 -0.344 RESID 97 (G): H 8.272 8.272 8.307 -0.035 RESID 98 (N): N 120.819 120.819 122.127 -1.308 RESID 98 (N): HA 4.648 4.648 4.855 -0.207 RESID 98 (N): C 174.809 174.809 174.401 0.408 RESID 98 (N): CA 53.426 53.426 53.117 0.309 RESID 98 (N): CB 38.665 38.665 39.206 -0.541 RESID 98 (N): H 8.420 8.420 8.493 -0.073 RESID 99 (V): N 122.960 122.960 124.823 -1.863 RESID 99 (V): HA 4.174 4.174 4.228 -0.054 RESID 99 (V): C 174.500 174.500 175.594 -1.094 RESID 99 (V): CA 61.368 61.368 61.900 -0.532 RESID 99 (V): CB 33.406 33.406 33.134 0.272 RESID 99 (V): H 8.292 8.292 7.909 0.383 RESID 100 (S): N 120.723 120.723 120.449 0.274 RESID 100 (S): HA 4.756 4.756 4.713 0.043 RESID 100 (S): C 174.235 174.235 174.624 -0.389 RESID 100 (S): CA 56.687 56.687 56.987 -0.300 RESID 100 (S): CB 64.904 64.904 64.330 0.574 RESID 100 (S): H 8.644 8.644 8.646 -0.002 RESID 101 (S): N 117.236 117.236 123.128 -5.892 RESID 101 (S): HA 4.130 4.130 4.640 -0.510 RESID 101 (S): CA 59.000 59.000 58.544 0.456 RESID 101 (S): CB 63.104 63.104 62.247 0.857 RESID 102 (V): N 124.874 124.874 123.589 1.285 RESID 102 (V): HA 3.821 3.821 4.282 -0.461 RESID 102 (V): C 177.545 177.545 175.376 2.169 RESID 102 (V): CA 64.582 64.582 62.091 2.491 RESID 102 (V): CB 31.480 31.480 33.126 -1.645 RESID 102 (V): H 8.090 8.090 8.029 0.061 RESID 103 (G): N 114.589 114.589 114.111 0.478 RESID 103 (G): C 176.387 176.387 174.836 1.551 RESID 103 (G): CA 45.686 45.686 45.436 0.250 RESID 103 (G): H 9.051 9.051 8.578 0.473 RESID 104 (V): N 121.976 121.976 120.859 1.117 RESID 104 (V): HA 3.348 3.348 3.641 -0.293 RESID 104 (V): C 176.045 176.045 176.936 -0.891 RESID 104 (V): CA 65.889 65.889 64.051 1.838 RESID 104 (V): CB 31.265 31.265 31.754 -0.489 RESID 104 (V): H 7.753 7.753 8.038 -0.285 RESID 105 (D): N 117.868 117.868 119.503 -1.635 RESID 105 (D): HA 4.151 4.151 4.354 -0.203 RESID 105 (D): C 178.406 178.406 178.335 0.071 RESID 105 (D): CA 56.710 56.710 57.509 -0.799 RESID 105 (D): CB 38.652 38.652 40.779 -2.127 RESID 105 (D): H 8.719 8.719 8.659 0.060 RESID 106 (S): N 117.500 117.500 113.502 3.998 RESID 106 (S): HA 4.306 4.306 4.345 -0.039 RESID 106 (S): C 176.784 176.784 176.365 0.419 RESID 106 (S): CA 61.523 61.523 61.465 0.058 RESID 106 (S): CB 62.480 62.480 63.190 -0.709 RESID 106 (S): H 7.685 7.685 7.776 -0.091 RESID 107 (T): N 121.741 121.741 120.413 1.328 RESID 107 (T): HA 4.373 4.373 4.071 0.302 RESID 107 (T): C 176.227 176.227 176.456 -0.229 RESID 107 (T): CA 66.648 66.648 66.043 0.605 RESID 107 (T): CB 66.884 66.884 68.664 -1.780 RESID 107 (T): H 8.024 8.024 7.274 0.750 RESID 108 (L): N 122.175 122.175 120.335 1.840 RESID 108 (L): HA 3.916 3.916 3.959 -0.043 RESID 108 (L): C 178.560 178.560 178.117 0.443 RESID 108 (L): CA 59.169 59.169 57.954 1.215 RESID 108 (L): CB 41.029 41.029 41.580 -0.551 RESID 108 (L): H 8.475 8.475 8.276 0.199 RESID 109 (N): N 116.499 116.499 116.195 0.304 RESID 109 (N): HA 4.486 4.486 4.740 -0.254 RESID 109 (N): C 177.181 177.181 177.126 0.055 RESID 109 (N): CA 56.499 56.499 54.974 1.525 RESID 109 (N): CB 38.985 38.985 38.815 0.170 RESID 109 (N): H 7.567 7.567 7.551 0.016 RESID 110 (V): N 121.382 121.382 120.481 0.901 RESID 110 (V): HA 3.877 3.877 3.788 0.089 RESID 110 (V): C 180.116 180.116 177.265 2.851 RESID 110 (V): CA 66.236 66.236 65.848 0.388 RESID 110 (V): CB 31.560 31.560 31.745 -0.185 RESID 110 (V): H 7.978 7.978 7.681 0.297 RESID 111 (V): N 123.748 123.748 119.011 4.737 RESID 111 (V): HA 3.358 3.358 3.598 -0.240 RESID 111 (V): C 177.424 177.424 178.059 -0.635 RESID 111 (V): CA 68.182 68.182 66.332 1.850 RESID 111 (V): CB 31.106 31.106 30.402 0.704 RESID 111 (V): H 8.228 8.228 7.371 0.857 RESID 112 (Q): N 120.331 120.331 117.441 2.890 RESID 112 (Q): HA 3.598 3.598 3.957 -0.359 RESID 112 (Q): C 178.329 178.329 177.782 0.547 RESID 112 (Q): CA 60.309 60.309 58.821 1.488 RESID 112 (Q): CB 30.141 30.141 28.194 1.947 RESID 112 (Q): H 8.719 8.719 7.785 0.934 RESID 113 (D): N 117.931 117.931 117.509 0.422 RESID 113 (D): HA 4.350 4.350 4.456 -0.106 RESID 113 (D): C 178.406 178.406 177.455 0.951 RESID 113 (D): CA 57.029 57.029 56.750 0.279 RESID 113 (D): CB 41.294 41.294 41.044 0.251 RESID 113 (D): H 8.410 8.410 7.776 0.634 RESID 114 (S): N 113.798 113.798 115.120 -1.322 RESID 114 (S): HA 4.310 4.310 4.432 -0.122 RESID 114 (S): C 175.416 175.416 176.163 -0.747 RESID 114 (S): CA 61.981 61.981 60.487 1.494 RESID 114 (S): CB 63.618 63.618 63.581 0.037 RESID 114 (S): H 7.973 7.973 7.512 0.461 RESID 115 (V): N 115.306 115.306 120.363 -5.057 RESID 115 (V): HA 4.207 4.207 4.460 -0.253 RESID 115 (V): C 177.325 177.325 177.079 0.246 RESID 115 (V): CA 63.264 63.264 61.913 1.351 RESID 115 (V): CB 32.367 32.367 31.918 0.449 RESID 115 (V): H 8.090 8.090 7.992 0.098 RESID 116 (G): N 107.952 107.952 108.978 -1.026 RESID 116 (G): C 175.129 175.129 174.894 0.235 RESID 116 (G): CA 47.830 47.830 47.342 0.488 RESID 116 (G): H 7.991 7.991 7.832 0.159 RESID 117 (Q): N 116.191 116.191 117.694 -1.503 RESID 117 (Q): HA 4.053 4.053 4.196 -0.143 RESID 117 (Q): C 176.056 176.056 175.991 0.065 RESID 117 (Q): CA 57.056 57.056 56.829 0.227 RESID 117 (Q): CB 28.492 28.492 27.790 0.702 RESID 117 (Q): H 7.721 7.721 7.861 -0.140 RESID 118 (Y): N 116.504 116.504 118.641 -2.137 RESID 118 (Y): HA 4.226 4.226 4.424 -0.198 RESID 118 (Y): C 174.919 174.919 177.265 -2.346 RESID 118 (Y): CA 58.651 58.651 59.174 -0.523 RESID 118 (Y): CB 38.991 38.991 39.480 -0.489 RESID 118 (Y): H 7.685 7.685 8.025 -0.340 RESID 119 (V): N 115.145 115.145 118.170 -3.025 RESID 119 (V): HA 4.194 4.194 3.992 0.202 RESID 119 (V): C 174.666 174.666 177.018 -2.352 RESID 119 (V): CA 61.962 61.962 64.020 -2.058 RESID 119 (V): CB 32.617 32.617 31.791 0.826 RESID 119 (V): H 7.132 7.132 7.860 -0.728 N HA C CA CB H RESID -2 (N): -2.354 ----- 0.562 0.213 ----- -0.273 RESID 2 (T): -6.834 -0.156 1.347 -0.011 -1.267 -0.254 RESID 3 (S): -3.774 ----- 0.262 -1.210 ----- -0.454 RESID 5 (G): 0.860 ----- 1.535 -0.376 ----- 0.275 RESID 6 (Y): 4.190 -0.703 1.779 1.842 -0.987 0.115 RESID 7 (G): 0.128 ----- 1.683 -0.589 ----- -0.658 RESID 8 (Y): 0.799 -0.533 1.657 2.383 -0.873 0.077 RESID 9 (G): 1.296 ----- 1.488 0.272 ----- -0.253 RESID 10 (T): -0.394 -0.498 0.795 0.189 -0.255 0.140 RESID 11 (S): -0.017 -0.384 1.207 0.228 -0.503 -0.266 RESID 12 (A): 1.556 -0.319 1.974 0.515 -0.942 -0.111 RESID 13 (A): -0.886 -0.539 2.440 1.021 -1.671 -0.172 RESID 14 (A): 0.063 -0.356 1.129 0.566 -1.858 -0.219 RESID 15 (G): -2.105 ----- 0.240 0.193 ----- -0.583 RESID 16 (A): -1.502 -0.465 2.436 1.113 -2.347 0.378 RESID 17 (G): -1.012 ----- 0.205 -0.907 ----- -0.134 RESID 18 (V): -0.417 -0.018 -0.397 0.266 0.385 -0.112 RESID 19 (A): 6.809 0.356 0.183 -1.359 2.417 -0.149 RESID 20 (A): 1.795 0.052 0.363 -0.858 -0.128 -0.015 RESID 21 (G): 4.213 ----- 0.820 0.081 ----- 0.341 RESID 22 (S): 0.572 -0.032 3.129 0.652 0.620 -0.003 RESID 23 (Y): 0.262 -0.336 2.039 2.148 -2.020 1.192 RESID 24 (A): -3.594 -0.836 1.852 3.405 -2.569 -0.859 RESID 25 (G): -2.655 ----- -0.273 0.184 ----- 0.123 RESID 26 (A): -1.953 -0.185 -2.467 -0.508 0.621 -0.203 RESID 27 (V): -3.403 -0.299 1.444 0.428 0.781 -0.467 RESID 28 (N): 1.091 -0.154 0.034 0.350 0.398 -0.039 RESID 29 (R): -3.395 -0.041 -1.042 0.431 0.149 0.303 RESID 30 (L): 2.360 -0.228 -2.672 0.384 -0.805 -0.260 RESID 31 (S): -5.575 0.022 0.692 -0.930 -0.090 -0.575 RESID 32 (S): 1.673 -0.342 0.199 1.088 1.483 0.394 RESID 33 (A): 2.669 -0.088 1.461 0.513 -0.795 0.264 RESID 34 (E): -1.927 0.071 -0.090 1.238 -0.512 1.001 RESID 35 (A): 2.028 -0.229 -0.354 0.458 0.945 -0.261 RESID 36 (A): -1.380 -0.187 1.091 0.548 -0.995 -0.358 RESID 37 (S): 0.830 -0.148 0.602 1.019 -0.640 0.240 RESID 38 (R): 3.105 -0.177 1.104 1.831 1.218 0.061 RESID 39 (V): 1.264 -0.422 0.992 1.902 -0.508 0.051 RESID 40 (S): -0.236 0.108 -0.332 1.019 0.483 0.810 RESID 41 (S): -0.508 -0.075 -0.964 1.009 0.270 0.167 RESID 42 (N): -1.819 0.208 -2.853 0.740 1.986 -0.271 RESID 43 (I): -1.419 -0.072 0.129 -0.096 0.327 -1.146 RESID 44 (A): 0.846 0.000 1.815 0.926 -0.560 0.258 RESID 45 (A): 0.048 -0.190 0.898 0.509 -0.548 0.218 RESID 46 (I): -2.434 -0.220 -0.365 -0.371 -0.042 0.044 RESID 47 (A): 0.631 -0.119 0.614 0.955 0.572 0.100 RESID 48 (S): -3.260 -0.279 1.202 1.257 -0.395 0.370 RESID 49 (G): 0.300 ----- -0.406 0.275 ----- 0.601 RESID 50 (G): 1.425 ----- 0.582 -0.097 ----- 0.359 RESID 51 (A): 2.677 -0.864 0.774 2.206 -1.653 1.141 RESID 52 (S): -4.487 -0.028 0.274 0.669 -0.377 -0.264 RESID 53 (A): -0.555 -0.035 -1.038 -0.649 1.496 -0.375 RESID 54 (L): -2.774 -0.248 -1.666 0.724 -0.069 -0.167 RESID 55 (P): ----- -0.070 ----- 1.072 -0.059 ----- RESID 56 (S): 3.221 -0.219 2.112 2.147 -0.026 -0.337 RESID 57 (V): 4.923 -0.573 1.909 3.321 -1.953 0.613 RESID 58 (I): -2.897 -0.003 -1.619 -1.528 -0.423 0.033 RESID 59 (S): 0.682 -0.194 1.139 0.851 -0.244 -0.864 RESID 60 (N): 0.123 -0.258 1.050 0.970 0.546 0.350 RESID 61 (I): -0.353 -0.142 -0.762 1.115 0.894 0.988 RESID 62 (Y): -0.667 -0.341 -0.837 1.139 0.494 0.866 RESID 63 (S): -2.379 -0.194 0.119 0.323 0.275 0.262 RESID 64 (G): 0.531 ----- -0.379 0.451 ----- 0.235 RESID 65 (V): 0.890 -0.388 1.670 0.558 0.101 0.862 RESID 66 (V): 2.029 0.187 2.556 1.127 1.094 0.616 RESID 67 (A): 2.606 -0.014 -0.407 0.344 -0.357 0.420 RESID 68 (S): -0.638 0.067 -0.140 0.227 0.175 0.164 RESID 69 (G): 0.461 ----- -0.351 0.447 ----- 0.511 RESID 70 (V): 0.227 -0.338 -0.863 1.207 -1.691 -0.782 RESID 71 (S): -0.820 0.052 0.440 -0.620 0.899 0.093 RESID 72 (S): -0.374 0.053 -0.308 -0.328 -0.622 0.374 RESID 73 (N): -0.011 0.194 -0.682 0.463 -0.340 -0.126 RESID 74 (E): 0.537 0.095 -0.847 -0.096 2.203 -0.556 RESID 75 (A): -2.106 -0.352 -1.062 0.069 0.521 -0.146 RESID 76 (L): -2.397 -0.046 -0.786 0.243 -1.230 0.658 RESID 77 (I): -2.245 -0.153 -1.295 -0.559 0.060 0.268 RESID 78 (Q): -0.457 -0.258 -0.559 1.288 0.075 -0.573 RESID 79 (A): -2.639 -0.166 -0.632 -0.225 -0.407 0.898 RESID 80 (L): -2.318 -0.002 -0.262 0.469 -0.037 0.696 RESID 81 (L): -0.873 0.103 0.574 -0.302 1.279 -0.410 RESID 82 (E): 5.996 -0.564 -0.792 2.645 0.237 0.445 RESID 83 (L): 0.221 -0.442 -0.149 0.790 -0.204 0.915 RESID 84 (L): -0.353 -0.412 -0.201 1.689 1.303 0.319 RESID 85 (S): -0.322 -0.239 -1.211 2.878 -1.154 0.090 RESID 86 (A): -2.229 -0.296 -0.810 -0.010 -1.155 0.771 RESID 87 (L): 0.797 -0.312 0.123 0.729 2.194 0.659 RESID 88 (V): -1.435 -0.126 -0.086 0.185 0.003 1.367 RESID 89 (H): 1.274 -0.259 0.895 1.713 1.495 0.489 RESID 90 (V): -0.495 -0.316 0.609 1.245 0.345 0.241 RESID 91 (L): -0.072 -0.225 0.520 0.389 1.710 0.713 RESID 92 (S): 0.597 0.389 -0.792 1.027 0.649 0.327 RESID 93 (S): -0.452 -0.081 -1.530 -0.445 0.570 0.029 RESID 94 (A): -1.084 0.472 -0.813 -2.086 2.585 0.111 RESID 95 (S): 2.889 0.410 0.674 -1.498 1.694 0.981 RESID 96 (I): 7.946 -0.035 1.302 -1.160 -0.639 0.629 RESID 97 (G): 1.437 ----- -0.230 -0.344 ----- -0.035 RESID 98 (N): -1.308 -0.207 0.408 0.309 -0.541 -0.073 RESID 99 (V): -1.863 -0.054 -1.094 -0.532 0.272 0.383 RESID 100 (S): 0.274 0.043 -0.389 -0.300 0.574 -0.002 RESID 101 (S): -5.892 -0.510 ----- 0.456 0.857 ----- RESID 102 (V): 1.285 -0.461 2.169 2.491 -1.645 0.061 RESID 103 (G): 0.478 ----- 1.551 0.250 ----- 0.473 RESID 104 (V): 1.117 -0.293 -0.891 1.838 -0.489 -0.285 RESID 105 (D): -1.635 -0.203 0.071 -0.799 -2.127 0.060 RESID 106 (S): 3.998 -0.039 0.419 0.058 -0.709 -0.091 RESID 107 (T): 1.328 0.302 -0.229 0.605 -1.780 0.750 RESID 108 (L): 1.840 -0.043 0.443 1.215 -0.551 0.199 RESID 109 (N): 0.304 -0.254 0.055 1.525 0.170 0.016 RESID 110 (V): 0.901 0.089 2.851 0.388 -0.185 0.297 RESID 111 (V): 4.737 -0.240 -0.635 1.850 0.704 0.857 RESID 112 (Q): 2.890 -0.359 0.547 1.488 1.947 0.934 RESID 113 (D): 0.422 -0.106 0.951 0.279 0.251 0.634 RESID 114 (S): -1.322 -0.122 -0.747 1.494 0.037 0.461 RESID 115 (V): -5.057 -0.253 0.246 1.351 0.449 0.098 RESID 116 (G): -1.026 ----- 0.235 0.488 ----- 0.159 RESID 117 (Q): -1.503 -0.143 0.065 0.227 0.702 -0.140 RESID 118 (Y): -2.137 -0.198 -2.346 -0.523 -0.489 -0.340 RESID 119 (V): -3.025 0.202 -2.352 -2.058 0.826 -0.728 DATA CS_STAT_INFO N RMS: 2.445 ppm Count: 117 Average Difference: 0.108 +/- 2.453 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 130 Average Difference: 0.135 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 1.206 ppm Count: 116 Average Difference: -0.230 +/- 1.189 ppm DATA CS_STAT_INFO CA RMS: 1.141 ppm Count: 118 Average Difference: -0.524 +/- 1.018 ppm DATA CS_STAT_INFO CB RMS: 1.064 ppm Count: 103 Average Difference: -0.003 +/- 1.070 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 116 Average Difference: -0.147 +/- 0.481 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID -4 (S): CB 63.876 63.876 63.105 0.771 RESID -2 (N): N 118.808 118.808 117.231 1.577 RESID -2 (N): C 175.184 175.184 175.365 -0.181 RESID -2 (N): CA 53.399 53.399 52.840 0.559 RESID -2 (N): H 8.307 8.307 8.549 -0.242 RESID 2 (T): N 116.876 116.876 120.258 -3.382 RESID 2 (T): HA 4.348 4.348 4.305 0.043 RESID 2 (T): C 174.600 174.600 174.038 0.562 RESID 2 (T): CA 61.785 61.785 63.971 -2.187 RESID 2 (T): CB 69.800 69.800 69.257 0.543 RESID 2 (T): H 8.176 8.176 8.460 -0.284 RESID 3 (S): N 117.968 117.968 123.577 -5.609 RESID 3 (S): C 174.732 174.732 175.375 -0.643 RESID 3 (S): CA 58.585 58.585 59.089 -0.504 RESID 3 (S): H 8.248 8.248 8.586 -0.338 RESID 5 (G): N 108.381 108.381 107.982 0.399 RESID 5 (G): C 173.728 173.728 172.170 1.558 RESID 5 (G): CA 45.215 45.215 44.534 0.681 RESID 5 (G): H 8.134 8.134 7.867 0.267 RESID 6 (Y): N 120.011 120.011 121.246 -1.235 RESID 6 (Y): HA 4.464 4.464 4.649 -0.185 RESID 6 (Y): C 176.232 176.232 175.744 0.488 RESID 6 (Y): CA 58.175 58.175 55.981 2.194 RESID 6 (Y): CB 38.764 38.764 39.210 -0.446 RESID 6 (Y): H 8.096 8.096 7.994 0.102 RESID 7 (G): N 110.530 110.530 108.656 1.874 RESID 7 (G): C 173.772 173.772 173.979 -0.207 RESID 7 (G): CA 45.222 45.222 44.862 0.360 RESID 7 (G): H 8.283 8.283 8.437 -0.154 RESID 8 (Y): N 120.132 120.132 120.137 -0.005 RESID 8 (Y): HA 4.483 4.483 4.208 0.275 RESID 8 (Y): C 176.420 176.420 175.840 0.580 RESID 8 (Y): CA 58.334 58.334 56.987 1.347 RESID 8 (Y): CB 38.745 38.745 35.704 3.041 RESID 8 (Y): H 7.987 7.987 8.298 -0.311 RESID 9 (G): N 110.831 110.831 109.884 0.947 RESID 9 (G): C 174.335 174.335 174.542 -0.207 RESID 9 (G): CA 45.449 45.449 44.831 0.618 RESID 9 (G): H 8.400 8.400 8.258 0.141 RESID 10 (T): N 113.216 113.216 116.679 -3.463 RESID 10 (T): HA 4.366 4.366 4.577 -0.211 RESID 10 (T): C 174.721 174.721 174.405 0.316 RESID 10 (T): CA 61.829 61.829 61.736 0.093 RESID 10 (T): CB 69.881 69.881 69.680 0.201 RESID 10 (T): H 8.012 8.012 7.774 0.238 RESID 11 (S): N 117.904 117.904 119.576 -1.672 RESID 11 (S): HA 4.414 4.414 4.735 -0.321 RESID 11 (S): C 174.335 174.335 173.305 1.030 RESID 11 (S): CA 58.363 58.363 58.050 0.313 RESID 11 (S): CB 63.911 63.911 64.407 -0.496 RESID 11 (S): H 8.342 8.342 8.612 -0.270 RESID 12 (A): N 126.003 126.003 125.539 0.464 RESID 12 (A): HA 4.238 4.238 4.522 -0.284 RESID 12 (A): C 177.468 177.468 175.901 1.567 RESID 12 (A): CA 52.772 52.772 52.184 0.588 RESID 12 (A): CB 19.088 19.088 19.945 -0.857 RESID 12 (A): H 8.274 8.274 8.360 -0.086 RESID 13 (A): N 122.954 122.954 125.595 -2.641 RESID 13 (A): HA 4.225 4.225 4.794 -0.569 RESID 13 (A): C 178.207 178.207 176.075 2.132 RESID 13 (A): CA 52.579 52.579 52.797 -0.218 RESID 13 (A): CB 19.291 19.291 19.880 -0.589 RESID 13 (A): H 8.121 8.121 8.416 -0.295 RESID 14 (A): N 123.733 123.733 122.680 1.053 RESID 14 (A): HA 4.257 4.257 4.561 -0.304 RESID 14 (A): C 178.227 178.227 176.095 2.132 RESID 14 (A): CA 52.749 52.749 52.342 0.407 RESID 14 (A): CB 19.276 19.276 20.000 -0.724 RESID 14 (A): H 8.262 8.262 8.079 0.183 RESID 15 (G): N 108.014 108.014 107.772 0.242 RESID 15 (G): C 173.849 173.849 173.063 0.786 RESID 15 (G): CA 45.311 45.311 45.911 -0.600 RESID 15 (G): H 8.239 8.239 8.274 -0.035 RESID 16 (A): N 123.529 123.529 122.443 1.086 RESID 16 (A): HA 4.298 4.298 4.863 -0.565 RESID 16 (A): C 178.108 178.108 175.630 2.478 RESID 16 (A): CA 52.711 52.711 51.422 1.289 RESID 16 (A): CB 19.316 19.316 21.718 -2.402 RESID 16 (A): H 8.102 8.102 7.975 0.127 RESID 17 (G): N 108.099 108.099 108.684 -0.585 RESID 17 (G): C 174.081 174.081 173.193 0.888 RESID 17 (G): CA 45.235 45.235 45.682 -0.447 RESID 17 (G): H 8.356 8.356 8.383 -0.027 RESID 18 (V): N 119.220 119.220 122.120 -2.900 RESID 18 (V): HA 4.067 4.067 4.472 -0.405 RESID 18 (V): C 175.946 175.946 174.566 1.380 RESID 18 (V): CA 62.283 62.283 61.123 1.160 RESID 18 (V): CB 32.764 32.764 33.178 -0.414 RESID 18 (V): H 7.899 7.899 7.646 0.253 RESID 19 (A): N 127.804 127.804 131.573 -3.769 RESID 19 (A): HA 4.287 4.287 4.184 0.103 RESID 19 (A): C 177.303 177.303 176.469 0.834 RESID 19 (A): CA 52.460 52.460 53.594 -1.135 RESID 19 (A): CB 19.299 19.299 17.499 1.800 RESID 19 (A): H 8.377 8.377 8.688 -0.311 RESID 20 (A): N 123.602 123.602 119.041 4.561 RESID 20 (A): HA 4.279 4.279 4.480 -0.201 RESID 20 (A): C 178.086 178.086 177.075 1.011 RESID 20 (A): CA 52.752 52.752 52.118 0.634 RESID 20 (A): CB 19.315 19.315 20.010 -0.695 RESID 20 (A): H 8.261 8.261 7.226 1.035 RESID 21 (G): N 108.033 108.033 108.658 -0.625 RESID 21 (G): C 174.213 174.213 173.910 0.303 RESID 21 (G): CA 45.291 45.291 46.539 -1.248 RESID 21 (G): H 8.323 8.323 8.270 0.053 RESID 22 (S): N 115.596 115.596 119.225 -3.629 RESID 22 (S): HA 4.369 4.369 4.606 -0.237 RESID 22 (S): C 175.328 175.328 173.457 1.871 RESID 22 (S): CA 58.686 58.686 56.155 2.531 RESID 22 (S): CB 63.915 63.915 62.434 1.482 RESID 22 (S): H 8.118 8.118 8.209 -0.091 RESID 23 (Y): N 121.490 121.490 120.617 0.873 RESID 23 (Y): HA 4.769 4.769 4.864 -0.095 RESID 23 (Y): C 175.890 175.890 174.951 0.939 RESID 23 (Y): CA 57.724 57.724 56.041 1.683 RESID 23 (Y): CB 37.863 37.863 39.018 -1.155 RESID 23 (Y): H 8.620 8.620 7.408 1.212 RESID 24 (A): N 121.940 121.940 126.494 -4.554 RESID 24 (A): HA 3.881 3.881 4.701 -0.820 RESID 24 (A): C 179.366 179.366 177.885 1.481 RESID 24 (A): CA 55.393 55.393 51.897 3.497 RESID 24 (A): CB 18.540 18.540 19.938 -1.398 RESID 24 (A): H 8.127 8.127 8.525 -0.398 RESID 25 (G): N 106.527 106.527 109.419 -2.892 RESID 25 (G): C 175.074 175.074 175.326 -0.252 RESID 25 (G): CA 47.197 47.197 47.028 0.169 RESID 25 (G): H 8.647 8.647 8.359 0.288 RESID 26 (A): N 122.752 122.752 124.948 -2.196 RESID 26 (A): HA 4.027 4.027 4.116 -0.089 RESID 26 (A): C 177.490 177.490 179.649 -2.159 RESID 26 (A): CA 54.536 54.536 54.910 -0.374 RESID 26 (A): CB 18.976 18.976 18.414 0.562 RESID 26 (A): H 7.552 7.552 8.513 -0.961 RESID 27 (V): N 113.110 113.110 116.079 -2.969 RESID 27 (V): HA 3.461 3.461 3.835 -0.374 RESID 27 (V): C 179.366 179.366 177.906 1.460 RESID 27 (V): CA 65.563 65.563 65.031 0.532 RESID 27 (V): CB 32.095 32.095 31.498 0.597 RESID 27 (V): H 7.283 7.283 7.663 -0.380 RESID 28 (N): N 119.671 119.671 118.862 0.809 RESID 28 (N): HA 4.355 4.355 4.450 -0.095 RESID 28 (N): C 177.667 177.667 177.007 0.660 RESID 28 (N): CA 56.091 56.091 55.797 0.293 RESID 28 (N): CB 38.320 38.320 37.999 0.321 RESID 28 (N): H 8.374 8.374 8.379 -0.005 RESID 29 (R): N 116.957 116.957 118.411 -1.454 RESID 29 (R): HA 4.118 4.118 4.179 -0.061 RESID 29 (R): C 177.457 177.457 178.802 -1.345 RESID 29 (R): CA 58.695 58.695 57.728 0.967 RESID 29 (R): CB 30.137 30.137 30.001 0.136 RESID 29 (R): H 7.860 7.860 7.444 0.416 RESID 30 (L): N 121.060 121.060 118.969 2.091 RESID 30 (L): HA 3.954 3.954 4.107 -0.153 RESID 30 (L): C 174.975 174.975 177.489 -2.514 RESID 30 (L): CA 57.222 57.222 57.096 0.126 RESID 30 (L): CB 40.958 40.958 41.937 -0.979 RESID 30 (L): H 7.524 7.524 7.841 -0.317 RESID 31 (S): N 106.764 106.764 111.830 -5.066 RESID 31 (S): HA 4.523 4.523 4.428 0.095 RESID 31 (S): C 174.666 174.666 174.544 0.122 RESID 31 (S): CA 57.680 57.680 58.618 -0.938 RESID 31 (S): CB 63.290 63.290 63.223 0.067 RESID 31 (S): H 7.046 7.046 7.957 -0.911 RESID 32 (S): N 117.235 117.235 118.394 -1.159 RESID 32 (S): HA 4.383 4.383 4.676 -0.293 RESID 32 (S): C 174.677 174.677 174.535 0.142 RESID 32 (S): CA 58.027 58.027 57.213 0.814 RESID 32 (S): CB 66.069 66.069 64.666 1.403 RESID 32 (S): H 7.721 7.721 7.329 0.392 RESID 33 (A): N 126.048 126.048 125.909 0.139 RESID 33 (A): HA 4.098 4.098 3.985 0.113 RESID 33 (A): C 180.822 180.822 179.351 1.471 RESID 33 (A): CA 54.741 54.741 55.215 -0.474 RESID 33 (A): CB 18.029 18.029 18.177 -0.148 RESID 33 (A): H 8.980 8.980 8.856 0.124 RESID 34 (E): N 117.978 117.978 118.300 -0.322 RESID 34 (E): HA 3.935 3.935 3.961 -0.026 RESID 34 (E): C 178.560 178.560 178.954 -0.394 RESID 34 (E): CA 60.374 60.374 59.751 0.623 RESID 34 (E): CB 28.813 28.813 29.098 -0.285 RESID 34 (E): H 8.993 8.993 8.805 0.188 RESID 35 (A): N 123.748 123.748 121.403 2.345 RESID 35 (A): HA 4.051 4.051 4.086 -0.035 RESID 35 (A): C 179.101 179.101 179.406 -0.305 RESID 35 (A): CA 55.419 55.419 54.794 0.625 RESID 35 (A): CB 19.284 19.284 18.105 1.179 RESID 35 (A): H 7.443 7.443 7.725 -0.282 RESID 36 (A): N 118.503 118.503 121.477 -2.974 RESID 36 (A): HA 3.755 3.755 3.847 -0.092 RESID 36 (A): C 180.745 180.745 179.729 1.016 RESID 36 (A): CA 55.541 55.541 54.859 0.682 RESID 36 (A): CB 17.026 17.026 18.236 -1.210 RESID 36 (A): H 7.484 7.484 7.728 -0.244 RESID 37 (S): N 114.688 114.688 112.901 1.787 RESID 37 (S): HA 4.170 4.170 4.254 -0.084 RESID 37 (S): C 177.214 177.214 176.247 0.967 RESID 37 (S): CA 61.628 61.628 61.540 0.088 RESID 37 (S): CB 62.653 62.653 63.405 -0.752 RESID 37 (S): H 8.178 8.178 8.370 -0.192 RESID 38 (R): N 123.817 123.817 121.009 2.808 RESID 38 (R): HA 4.004 4.004 4.220 -0.216 RESID 38 (R): C 179.564 179.564 178.118 1.446 RESID 38 (R): CA 60.657 60.657 58.479 2.178 RESID 38 (R): CB 31.813 31.813 30.528 1.285 RESID 38 (R): H 7.882 7.882 7.398 0.484 RESID 39 (V): N 120.446 120.446 119.542 0.904 RESID 39 (V): HA 3.329 3.329 3.726 -0.397 RESID 39 (V): C 178.505 178.505 177.664 0.841 RESID 39 (V): CA 68.194 68.194 65.950 2.244 RESID 39 (V): CB 31.570 31.570 31.241 0.329 RESID 39 (V): H 8.543 8.543 8.394 0.149 RESID 40 (S): N 114.009 114.009 113.831 0.178 RESID 40 (S): HA 4.080 4.080 4.014 0.066 RESID 40 (S): C 176.340 176.340 175.988 0.352 RESID 40 (S): CA 62.940 62.940 61.965 0.975 RESID 40 (S): CB 62.953 62.953 62.644 0.309 RESID 40 (S): H 8.602 8.602 8.253 0.349 RESID 41 (S): N 114.648 114.648 114.522 0.126 RESID 41 (S): HA 4.333 4.333 4.510 -0.177 RESID 41 (S): C 174.390 174.390 174.827 -0.437 RESID 41 (S): CA 60.828 60.828 58.897 1.931 RESID 41 (S): CB 63.563 63.563 63.261 0.302 RESID 41 (S): H 8.003 8.003 7.713 0.290 RESID 42 (N): N 117.849 117.849 119.820 -1.971 RESID 42 (N): HA 4.964 4.964 4.778 0.186 RESID 42 (N): C 174.677 174.677 177.463 -2.786 RESID 42 (N): CA 55.363 55.363 54.602 0.761 RESID 42 (N): CB 42.266 42.266 40.441 1.825 RESID 42 (N): H 7.600 7.600 7.975 -0.375 RESID 43 (I): N 116.952 116.952 118.421 -1.469 RESID 43 (I): HA 3.671 3.671 3.799 -0.128 RESID 43 (I): C 176.773 176.773 176.659 0.114 RESID 43 (I): CA 65.227 65.227 65.302 -0.075 RESID 43 (I): CB 37.410 37.410 37.190 0.220 RESID 43 (I): H 7.336 7.336 8.588 -1.252 RESID 44 (A): N 122.396 122.396 121.997 0.399 RESID 44 (A): HA 4.036 4.036 4.045 -0.009 RESID 44 (A): C 180.304 180.304 178.555 1.749 RESID 44 (A): CA 55.388 55.388 54.477 0.911 RESID 44 (A): CB 17.488 17.488 18.117 -0.629 RESID 44 (A): H 8.617 8.617 8.294 0.323 RESID 45 (A): N 120.804 120.804 120.695 0.109 RESID 45 (A): HA 4.053 4.053 4.223 -0.170 RESID 45 (A): C 180.591 180.591 179.736 0.855 RESID 45 (A): CA 54.752 54.752 53.943 0.809 RESID 45 (A): CB 18.617 18.617 19.460 -0.843 RESID 45 (A): H 7.913 7.913 7.638 0.275 RESID 46 (I): N 117.637 117.637 119.877 -2.240 RESID 46 (I): HA 3.628 3.628 3.859 -0.231 RESID 46 (I): C 177.612 177.612 178.405 -0.793 RESID 46 (I): CA 63.279 63.279 64.455 -1.176 RESID 46 (I): CB 37.660 37.660 37.776 -0.116 RESID 46 (I): H 7.313 7.313 7.506 -0.193 RESID 47 (A): N 121.493 121.493 122.067 -0.574 RESID 47 (A): HA 3.944 3.944 4.144 -0.200 RESID 47 (A): C 178.538 178.538 178.224 0.314 RESID 47 (A): CA 55.387 55.387 54.435 0.952 RESID 47 (A): CB 18.979 18.979 18.306 0.673 RESID 47 (A): H 8.413 8.413 8.305 0.108 RESID 48 (S): N 109.024 109.024 112.331 -3.307 RESID 48 (S): HA 4.352 4.352 4.635 -0.283 RESID 48 (S): C 176.056 176.056 174.516 1.540 RESID 48 (S): CA 59.977 59.977 58.690 1.287 RESID 48 (S): CB 63.838 63.838 64.334 -0.496 RESID 48 (S): H 8.030 8.030 7.589 0.441 RESID 49 (G): N 108.121 108.121 108.112 0.009 RESID 49 (G): C 174.820 174.820 174.761 0.059 RESID 49 (G): CA 45.193 45.193 45.272 -0.079 RESID 49 (G): H 8.048 8.048 7.611 0.437 RESID 50 (G): N 111.955 111.955 110.610 1.345 RESID 50 (G): C 174.975 174.975 174.207 0.768 RESID 50 (G): CA 46.182 46.182 46.382 -0.200 RESID 50 (G): H 8.409 8.409 8.255 0.154 RESID 51 (A): N 126.247 126.247 123.378 2.869 RESID 51 (A): HA 3.819 3.819 4.310 -0.491 RESID 51 (A): C 179.697 179.697 179.113 0.584 RESID 51 (A): CA 55.060 55.060 53.310 1.750 RESID 51 (A): CB 18.279 18.279 19.826 -1.547 RESID 51 (A): H 9.119 9.119 7.903 1.216 RESID 52 (S): N 111.975 111.975 115.930 -3.955 RESID 52 (S): HA 4.222 4.222 4.265 -0.043 RESID 52 (S): C 174.983 174.983 175.133 -0.150 RESID 52 (S): CA 60.814 60.814 60.111 0.703 RESID 52 (S): CB 62.977 62.977 62.747 0.230 RESID 52 (S): H 8.231 8.231 8.671 -0.440 RESID 53 (A): N 122.484 122.484 122.778 -0.294 RESID 53 (A): HA 4.402 4.402 4.363 0.039 RESID 53 (A): C 177.391 177.391 178.627 -1.236 RESID 53 (A): CA 52.127 52.127 53.176 -1.049 RESID 53 (A): CB 19.946 19.946 18.514 1.432 RESID 53 (A): H 7.602 7.602 8.052 -0.450 RESID 54 (L): N 117.414 117.414 120.073 -2.659 RESID 54 (L): HA 3.879 3.879 4.067 -0.188 RESID 54 (L): C 174.434 174.434 176.561 -2.127 RESID 54 (L): CA 60.315 60.315 59.908 0.407 RESID 54 (L): CB 39.620 39.620 39.666 -0.046 RESID 54 (L): H 7.408 7.408 7.340 0.068 RESID 55 (P): HA 4.191 4.191 4.317 -0.126 RESID 55 (P): CA 66.934 66.934 65.474 1.460 RESID 55 (P): CB 31.050 31.050 31.140 -0.090 RESID 56 (S): N 113.559 113.559 111.456 2.103 RESID 56 (S): HA 4.234 4.234 4.512 -0.278 RESID 56 (S): C 176.552 176.552 174.316 2.236 RESID 56 (S): CA 61.233 61.233 59.141 2.092 RESID 56 (S): CB 62.733 62.733 62.938 -0.204 RESID 56 (S): H 7.834 7.834 8.187 -0.353 RESID 57 (V): N 123.292 123.292 118.591 4.701 RESID 57 (V): HA 3.743 3.743 4.299 -0.556 RESID 57 (V): C 178.042 178.042 176.423 1.619 RESID 57 (V): CA 66.460 66.460 62.907 3.553 RESID 57 (V): CB 31.768 31.768 33.901 -2.133 RESID 57 (V): H 8.263 8.263 7.573 0.690 RESID 58 (I): N 118.510 118.510 121.405 -2.895 RESID 58 (I): HA 3.684 3.684 3.693 -0.009 RESID 58 (I): C 176.221 176.221 177.905 -1.684 RESID 58 (I): CA 65.082 65.082 66.565 -1.483 RESID 58 (I): CB 37.349 37.349 37.827 -0.478 RESID 58 (I): H 8.873 8.873 8.860 0.013 RESID 59 (S): N 114.238 114.238 114.019 0.219 RESID 59 (S): HA 4.305 4.305 4.555 -0.250 RESID 59 (S): C 177.534 177.534 176.134 1.400 RESID 59 (S): CA 61.586 61.586 60.736 0.850 RESID 59 (S): CB 62.951 62.951 63.121 -0.170 RESID 59 (S): H 7.388 7.388 8.239 -0.851 RESID 60 (N): N 120.810 120.810 120.711 0.099 RESID 60 (N): HA 4.360 4.360 4.619 -0.259 RESID 60 (N): C 178.616 178.616 177.817 0.799 RESID 60 (N): CA 56.715 56.715 55.889 0.826 RESID 60 (N): CB 38.996 38.996 38.257 0.739 RESID 60 (N): H 8.147 8.147 7.740 0.407 RESID 61 (I): N 121.116 121.116 121.377 -0.261 RESID 61 (I): HA 3.521 3.521 3.651 -0.130 RESID 61 (I): C 176.972 176.972 177.787 -0.815 RESID 61 (I): CA 66.562 66.562 65.569 0.993 RESID 61 (I): CB 39.006 39.006 38.000 1.006 RESID 61 (I): H 8.642 8.642 7.685 0.957 RESID 62 (Y): N 119.953 119.953 120.932 -0.979 RESID 62 (Y): HA 3.623 3.623 4.008 -0.385 RESID 62 (Y): C 176.828 176.828 177.434 -0.606 RESID 62 (Y): CA 63.083 63.083 62.366 0.717 RESID 62 (Y): CB 38.975 38.975 38.167 0.808 RESID 62 (Y): H 9.192 9.192 8.155 1.037 RESID 63 (S): N 111.464 111.464 115.034 -3.570 RESID 63 (S): HA 4.035 4.035 4.103 -0.068 RESID 63 (S): C 177.325 177.325 176.957 0.368 RESID 63 (S): CA 62.027 62.027 62.694 -0.667 RESID 63 (S): CB 62.565 62.565 62.577 -0.012 RESID 63 (S): H 8.320 8.320 7.822 0.498 RESID 64 (G): N 110.383 110.383 109.704 0.679 RESID 64 (G): C 175.581 175.581 175.520 0.061 RESID 64 (G): CA 47.314 47.314 46.785 0.529 RESID 64 (G): H 7.724 7.724 7.675 0.049 RESID 65 (V): N 124.665 124.665 121.956 2.709 RESID 65 (V): HA 3.244 3.244 3.665 -0.421 RESID 65 (V): C 180.072 180.072 177.537 2.535 RESID 65 (V): CA 67.004 67.004 66.088 0.916 RESID 65 (V): CB 31.708 31.708 31.698 0.010 RESID 65 (V): H 8.584 8.584 7.618 0.966 RESID 66 (V): N 120.803 120.803 118.908 1.895 RESID 66 (V): HA 3.723 3.723 3.472 0.251 RESID 66 (V): C 179.829 179.829 178.299 1.530 RESID 66 (V): CA 66.215 66.215 66.183 0.032 RESID 66 (V): CB 31.755 31.755 31.224 0.531 RESID 66 (V): H 8.305 8.305 7.763 0.542 RESID 67 (A): N 123.266 123.266 121.698 1.568 RESID 67 (A): HA 4.164 4.164 4.162 0.002 RESID 67 (A): C 178.560 178.560 178.511 0.049 RESID 67 (A): CA 54.424 54.424 54.369 0.055 RESID 67 (A): CB 18.011 18.011 18.209 -0.198 RESID 67 (A): H 7.979 7.979 7.849 0.130 RESID 68 (S): N 112.669 112.669 114.078 -1.409 RESID 68 (S): HA 4.436 4.436 4.391 0.045 RESID 68 (S): C 174.555 174.555 175.147 -0.592 RESID 68 (S): CA 59.634 59.634 58.626 1.008 RESID 68 (S): CB 63.943 63.943 63.684 0.259 RESID 68 (S): H 7.674 7.674 7.533 0.141 RESID 69 (G): N 109.146 109.146 109.802 -0.656 RESID 69 (G): C 173.904 173.904 173.703 0.201 RESID 69 (G): CA 45.231 45.231 44.801 0.430 RESID 69 (G): H 7.939 7.939 7.609 0.330 RESID 70 (V): N 119.926 119.926 119.277 0.649 RESID 70 (V): HA 3.910 3.910 4.252 -0.342 RESID 70 (V): C 174.997 174.997 175.668 -0.671 RESID 70 (V): CA 62.284 62.284 60.847 1.437 RESID 70 (V): CB 32.424 32.424 33.739 -1.315 RESID 70 (V): H 6.723 6.723 7.456 -0.733 RESID 71 (S): N 120.581 120.581 119.681 0.900 RESID 71 (S): HA 4.386 4.386 4.396 -0.010 RESID 71 (S): C 175.559 175.559 174.831 0.728 RESID 71 (S): CA 58.441 58.441 58.689 -0.248 RESID 71 (S): CB 64.632 64.632 63.732 0.900 RESID 71 (S): H 8.577 8.577 8.533 0.044 RESID 72 (S): N 117.898 117.898 117.647 0.251 RESID 72 (S): HA 4.083 4.083 4.053 0.030 RESID 72 (S): C 176.255 176.255 176.180 0.075 RESID 72 (S): CA 61.586 61.586 61.967 -0.381 RESID 72 (S): CB 62.622 62.622 63.317 -0.695 RESID 72 (S): H 8.889 8.889 8.512 0.377 RESID 73 (N): N 118.976 118.976 117.219 1.757 RESID 73 (N): HA 4.657 4.657 4.458 0.199 RESID 73 (N): C 176.506 176.506 177.224 -0.718 RESID 73 (N): CA 56.061 56.061 55.414 0.646 RESID 73 (N): CB 38.000 38.000 38.203 -0.203 RESID 73 (N): H 8.519 8.519 8.681 -0.162 RESID 74 (E): N 118.543 118.543 118.810 -0.267 RESID 74 (E): HA 4.110 4.110 4.139 -0.029 RESID 74 (E): C 176.994 176.994 177.616 -0.622 RESID 74 (E): CA 58.026 58.026 57.933 0.093 RESID 74 (E): CB 31.363 31.363 29.416 1.948 RESID 74 (E): H 7.768 7.768 8.274 -0.506 RESID 75 (A): N 121.901 121.901 124.453 -2.552 RESID 75 (A): HA 3.690 3.690 3.958 -0.268 RESID 75 (A): C 178.318 178.318 179.058 -0.740 RESID 75 (A): CA 55.228 55.228 55.393 -0.165 RESID 75 (A): CB 18.641 18.641 18.227 0.414 RESID 75 (A): H 8.069 8.069 8.133 -0.064 RESID 76 (L): N 117.360 117.360 118.776 -1.416 RESID 76 (L): HA 4.110 4.110 4.228 -0.118 RESID 76 (L): C 177.854 177.854 178.720 -0.866 RESID 76 (L): CA 58.014 58.014 57.642 0.373 RESID 76 (L): CB 40.768 40.768 42.092 -1.324 RESID 76 (L): H 8.121 8.121 7.454 0.667 RESID 77 (I): N 116.714 116.714 119.155 -2.441 RESID 77 (I): HA 3.452 3.452 3.672 -0.220 RESID 77 (I): C 176.883 176.883 177.921 -1.038 RESID 77 (I): CA 64.258 64.258 64.649 -0.391 RESID 77 (I): CB 36.742 36.742 37.103 -0.361 RESID 77 (I): H 7.607 7.607 7.244 0.363 RESID 78 (Q): N 119.338 119.338 120.160 -0.822 RESID 78 (Q): HA 3.632 3.632 3.878 -0.246 RESID 78 (Q): C 177.521 177.521 178.171 -0.650 RESID 78 (Q): CA 60.320 60.320 59.488 0.832 RESID 78 (Q): CB 28.175 28.175 28.561 -0.386 RESID 78 (Q): H 8.119 8.119 8.602 -0.483 RESID 79 (A): N 119.218 119.218 121.678 -2.460 RESID 79 (A): HA 3.872 3.872 4.038 -0.166 RESID 79 (A): C 179.311 179.311 179.819 -0.508 RESID 79 (A): CA 54.825 54.825 55.282 -0.457 RESID 79 (A): CB 17.819 17.819 18.269 -0.450 RESID 79 (A): H 8.639 8.639 7.724 0.915 RESID 80 (L): N 116.262 116.262 118.708 -2.446 RESID 80 (L): HA 3.899 3.899 4.027 -0.128 RESID 80 (L): C 178.914 178.914 179.026 -0.112 RESID 80 (L): CA 58.011 58.011 57.213 0.798 RESID 80 (L): CB 41.615 41.615 41.768 -0.153 RESID 80 (L): H 8.450 8.450 7.449 1.001 RESID 81 (L): N 118.995 118.995 120.399 -1.404 RESID 81 (L): HA 3.972 3.972 3.859 0.113 RESID 81 (L): C 180.127 180.127 179.346 0.781 RESID 81 (L): CA 57.983 57.983 58.226 -0.243 RESID 81 (L): CB 42.543 42.543 41.294 1.249 RESID 81 (L): H 8.151 8.151 8.377 -0.226 RESID 82 (E): N 124.890 124.890 118.630 6.260 RESID 82 (E): HA 3.633 3.633 4.026 -0.393 RESID 82 (E): C 178.505 178.505 179.410 -0.905 RESID 82 (E): CA 61.300 61.300 59.151 2.149 RESID 82 (E): CB 29.779 29.779 29.473 0.306 RESID 82 (E): H 8.659 8.659 8.249 0.410 RESID 83 (L): N 121.487 121.487 121.289 0.198 RESID 83 (L): HA 3.820 3.820 4.132 -0.312 RESID 83 (L): C 178.163 178.163 178.881 -0.718 RESID 83 (L): CA 58.155 58.155 57.753 0.402 RESID 83 (L): CB 41.634 41.634 41.395 0.239 RESID 83 (L): H 8.658 8.658 7.485 1.173 RESID 84 (L): N 118.904 118.904 118.118 0.786 RESID 84 (L): HA 3.786 3.786 4.135 -0.349 RESID 84 (L): C 178.064 178.064 179.411 -1.347 RESID 84 (L): CA 58.663 58.663 57.353 1.310 RESID 84 (L): CB 42.205 42.205 40.445 1.760 RESID 84 (L): H 8.803 8.803 8.402 0.401 RESID 85 (S): N 114.347 114.347 114.249 0.098 RESID 85 (S): HA 4.211 4.211 4.462 -0.251 RESID 85 (S): C 174.633 174.633 175.924 -1.291 RESID 85 (S): CA 62.957 62.957 60.140 2.817 RESID 85 (S): CB 62.947 62.947 63.450 -0.503 RESID 85 (S): H 7.879 7.879 7.835 0.044 RESID 86 (A): N 124.206 124.206 125.509 -1.303 RESID 86 (A): HA 3.770 3.770 4.074 -0.304 RESID 86 (A): C 178.538 178.538 179.317 -0.779 RESID 86 (A): CA 55.366 55.366 55.397 -0.031 RESID 86 (A): CB 17.344 17.344 18.358 -1.014 RESID 86 (A): H 8.199 8.199 7.615 0.584 RESID 87 (L): N 116.463 116.463 115.384 1.079 RESID 87 (L): HA 3.821 3.821 4.219 -0.398 RESID 87 (L): C 178.709 178.709 178.485 0.224 RESID 87 (L): CA 58.354 58.354 57.677 0.677 RESID 87 (L): CB 42.594 42.594 40.334 2.260 RESID 87 (L): H 8.140 8.140 7.600 0.540 RESID 88 (V): N 118.854 118.854 120.227 -1.373 RESID 88 (V): HA 3.403 3.403 3.640 -0.237 RESID 88 (V): C 177.766 177.766 178.070 -0.304 RESID 88 (V): CA 66.665 66.665 66.977 -0.312 RESID 88 (V): CB 31.447 31.447 31.290 0.157 RESID 88 (V): H 8.716 8.716 7.733 0.983 RESID 89 (H): N 121.227 121.227 119.268 1.959 RESID 89 (H): HA 4.039 4.039 4.278 -0.239 RESID 89 (H): C 178.880 178.880 177.579 1.301 RESID 89 (H): CA 61.322 61.322 59.907 1.415 RESID 89 (H): CB 31.748 31.748 30.274 1.474 RESID 89 (H): H 8.664 8.664 7.753 0.911 RESID 90 (V): N 118.094 118.094 116.778 1.316 RESID 90 (V): HA 3.567 3.567 3.852 -0.285 RESID 90 (V): C 177.733 177.733 177.601 0.132 RESID 90 (V): CA 66.830 66.830 65.187 1.643 RESID 90 (V): CB 31.600 31.600 31.790 -0.190 RESID 90 (V): H 7.994 7.994 7.507 0.487 RESID 91 (L): N 119.672 119.672 120.366 -0.694 RESID 91 (L): HA 3.832 3.832 4.087 -0.255 RESID 91 (L): C 178.869 178.869 178.979 -0.110 RESID 91 (L): CA 57.758 57.758 57.497 0.261 RESID 91 (L): CB 41.939 41.939 40.222 1.717 RESID 91 (L): H 8.393 8.393 8.246 0.147 RESID 92 (S): N 113.554 113.554 113.479 0.075 RESID 92 (S): HA 4.297 4.297 4.206 0.091 RESID 92 (S): C 174.500 174.500 175.690 -1.190 RESID 92 (S): CA 61.410 61.410 60.746 0.664 RESID 92 (S): CB 63.254 63.254 63.083 0.171 RESID 92 (S): H 7.900 7.900 7.609 0.291 RESID 93 (S): N 115.055 115.055 114.890 0.165 RESID 93 (S): HA 4.704 4.704 4.551 0.153 RESID 93 (S): C 173.044 173.044 175.077 -2.033 RESID 93 (S): CA 57.967 57.967 58.772 -0.805 RESID 93 (S): CB 64.574 64.574 63.719 0.855 RESID 93 (S): H 7.420 7.420 7.621 -0.201 RESID 94 (A): N 124.504 124.504 125.223 -0.719 RESID 94 (A): HA 4.629 4.629 4.265 0.364 RESID 94 (A): C 176.199 176.199 177.443 -1.244 RESID 94 (A): CA 51.469 51.469 53.326 -1.857 RESID 94 (A): CB 21.620 21.620 18.888 2.732 RESID 94 (A): H 7.476 7.476 7.112 0.364 RESID 95 (S): N 115.739 115.739 112.317 3.422 RESID 95 (S): HA 4.758 4.758 4.077 0.681 RESID 95 (S): C 174.136 174.136 173.658 0.478 RESID 95 (S): CA 57.343 57.343 58.752 -1.409 RESID 95 (S): CB 63.303 63.303 61.090 2.213 RESID 95 (S): H 8.483 8.483 7.870 0.613 RESID 96 (I): N 128.288 128.288 119.850 8.438 RESID 96 (I): HA 3.993 3.993 3.959 0.034 RESID 96 (I): C 175.868 175.868 175.805 0.063 RESID 96 (I): CA 61.362 61.362 62.161 -0.799 RESID 96 (I): CB 38.613 38.613 39.667 -1.054 RESID 96 (I): H 8.869 8.869 7.941 0.928 RESID 97 (G): N 115.495 115.495 114.405 1.090 RESID 97 (G): C 173.022 173.022 173.070 -0.048 RESID 97 (G): CA 44.870 44.870 43.656 1.214 RESID 97 (G): H 8.272 8.272 8.322 -0.050 RESID 98 (N): N 120.819 120.819 119.088 1.731 RESID 98 (N): HA 4.648 4.648 4.770 -0.122 RESID 98 (N): C 174.809 174.809 175.516 -0.707 RESID 98 (N): CA 53.426 53.426 52.484 0.942 RESID 98 (N): CB 38.665 38.665 38.869 -0.204 RESID 98 (N): H 8.420 8.420 8.160 0.260 RESID 99 (V): N 122.960 122.960 125.341 -2.381 RESID 99 (V): HA 4.174 4.174 3.965 0.209 RESID 99 (V): C 174.500 174.500 176.538 -2.038 RESID 99 (V): CA 61.368 61.368 63.225 -1.857 RESID 99 (V): CB 33.406 33.406 32.031 1.375 RESID 99 (V): H 8.292 8.292 7.936 0.356 RESID 100 (S): N 120.723 120.723 121.418 -0.695 RESID 100 (S): HA 4.756 4.756 4.612 0.144 RESID 100 (S): C 174.235 174.235 174.563 -0.328 RESID 100 (S): CA 56.687 56.687 57.757 -1.070 RESID 100 (S): CB 64.904 64.904 63.863 1.041 RESID 100 (S): H 8.644 8.644 8.450 0.194 RESID 101 (S): N 117.236 117.236 117.565 -0.329 RESID 101 (S): HA 4.130 4.130 4.638 -0.508 RESID 101 (S): CA 59.000 59.000 57.870 1.131 RESID 101 (S): CB 63.104 63.104 63.501 -0.397 RESID 102 (V): N 124.874 124.874 121.625 3.249 RESID 102 (V): HA 3.821 3.821 4.203 -0.382 RESID 102 (V): C 177.545 177.545 175.532 2.013 RESID 102 (V): CA 64.582 64.582 61.945 2.637 RESID 102 (V): CB 31.480 31.480 32.306 -0.826 RESID 102 (V): H 8.090 8.090 7.249 0.841 RESID 103 (G): N 114.589 114.589 114.872 -0.283 RESID 103 (G): C 176.387 176.387 175.523 0.864 RESID 103 (G): CA 45.686 45.686 44.912 0.774 RESID 103 (G): H 9.051 9.051 8.614 0.437 RESID 104 (V): N 121.976 121.976 121.814 0.162 RESID 104 (V): HA 3.348 3.348 3.705 -0.357 RESID 104 (V): C 176.045 176.045 176.875 -0.830 RESID 104 (V): CA 65.889 65.889 64.462 1.427 RESID 104 (V): CB 31.265 31.265 31.197 0.068 RESID 104 (V): H 7.753 7.753 8.250 -0.497 RESID 105 (D): N 117.868 117.868 119.395 -1.527 RESID 105 (D): HA 4.151 4.151 4.286 -0.135 RESID 105 (D): C 178.406 178.406 177.944 0.462 RESID 105 (D): CA 56.710 56.710 57.726 -1.016 RESID 105 (D): CB 38.652 38.652 40.833 -2.181 RESID 105 (D): H 8.719 8.719 8.642 0.077 RESID 106 (S): N 117.500 117.500 112.927 4.573 RESID 106 (S): HA 4.306 4.306 4.363 -0.057 RESID 106 (S): C 176.784 176.784 176.469 0.315 RESID 106 (S): CA 61.523 61.523 60.608 0.915 RESID 106 (S): CB 62.480 62.480 63.136 -0.656 RESID 106 (S): H 7.685 7.685 7.680 0.005 RESID 107 (T): N 121.741 121.741 119.065 2.676 RESID 107 (T): HA 4.373 4.373 4.117 0.256 RESID 107 (T): C 176.227 176.227 176.536 -0.309 RESID 107 (T): CA 66.648 66.648 65.889 0.758 RESID 107 (T): CB 66.884 66.884 68.654 -1.770 RESID 107 (T): H 8.024 8.024 7.308 0.716 RESID 108 (L): N 122.175 122.175 120.200 1.975 RESID 108 (L): HA 3.916 3.916 4.078 -0.162 RESID 108 (L): C 178.560 178.560 178.028 0.532 RESID 108 (L): CA 59.169 59.169 56.798 2.371 RESID 108 (L): CB 41.029 41.029 41.344 -0.315 RESID 108 (L): H 8.475 8.475 8.285 0.190 RESID 109 (N): N 116.499 116.499 118.035 -1.536 RESID 109 (N): HA 4.486 4.486 4.481 0.005 RESID 109 (N): C 177.181 177.181 177.049 0.132 RESID 109 (N): CA 56.499 56.499 55.996 0.503 RESID 109 (N): CB 38.985 38.985 38.627 0.358 RESID 109 (N): H 7.567 7.567 7.401 0.166 RESID 110 (V): N 121.382 121.382 120.506 0.876 RESID 110 (V): HA 3.877 3.877 3.881 -0.004 RESID 110 (V): C 180.116 180.116 177.696 2.420 RESID 110 (V): CA 66.236 66.236 65.237 0.999 RESID 110 (V): CB 31.560 31.560 31.442 0.118 RESID 110 (V): H 7.978 7.978 7.454 0.524 RESID 111 (V): N 123.748 123.748 120.302 3.446 RESID 111 (V): HA 3.358 3.358 3.898 -0.540 RESID 111 (V): C 177.424 177.424 177.196 0.228 RESID 111 (V): CA 68.182 68.182 64.838 3.344 RESID 111 (V): CB 31.106 31.106 31.879 -0.773 RESID 111 (V): H 8.228 8.228 7.484 0.744 RESID 112 (Q): N 120.331 120.331 118.958 1.373 RESID 112 (Q): HA 3.598 3.598 3.961 -0.363 RESID 112 (Q): C 178.329 178.329 178.354 -0.025 RESID 112 (Q): CA 60.309 60.309 59.247 1.062 RESID 112 (Q): CB 30.141 30.141 28.350 1.791 RESID 112 (Q): H 8.719 8.719 7.571 1.148 RESID 113 (D): N 117.931 117.931 117.379 0.552 RESID 113 (D): HA 4.350 4.350 4.504 -0.154 RESID 113 (D): C 178.406 178.406 177.343 1.063 RESID 113 (D): CA 57.029 57.029 56.355 0.674 RESID 113 (D): CB 41.294 41.294 40.998 0.296 RESID 113 (D): H 8.410 8.410 7.711 0.699 RESID 114 (S): N 113.798 113.798 113.240 0.558 RESID 114 (S): HA 4.310 4.310 4.443 -0.133 RESID 114 (S): C 175.416 175.416 175.656 -0.240 RESID 114 (S): CA 61.981 61.981 60.166 1.815 RESID 114 (S): CB 63.618 63.618 64.668 -1.050 RESID 114 (S): H 7.973 7.973 7.521 0.452 RESID 115 (V): N 115.306 115.306 121.507 -6.201 RESID 115 (V): HA 4.207 4.207 4.400 -0.193 RESID 115 (V): C 177.325 177.325 177.126 0.199 RESID 115 (V): CA 63.264 63.264 62.427 0.837 RESID 115 (V): CB 32.367 32.367 32.270 0.097 RESID 115 (V): H 8.090 8.090 7.762 0.328 RESID 116 (G): N 107.952 107.952 109.375 -1.423 RESID 116 (G): C 175.129 175.129 174.789 0.340 RESID 116 (G): CA 47.830 47.830 47.610 0.220 RESID 116 (G): H 7.991 7.991 8.088 -0.097 RESID 117 (Q): N 116.191 116.191 118.273 -2.082 RESID 117 (Q): HA 4.053 4.053 3.983 0.070 RESID 117 (Q): C 176.056 176.056 176.299 -0.243 RESID 117 (Q): CA 57.056 57.056 57.447 -0.391 RESID 117 (Q): CB 28.492 28.492 27.626 0.866 RESID 117 (Q): H 7.721 7.721 8.047 -0.326 RESID 118 (Y): N 116.504 116.504 119.065 -2.561 RESID 118 (Y): HA 4.226 4.226 4.386 -0.160 RESID 118 (Y): C 174.919 174.919 177.519 -2.600 RESID 118 (Y): CA 58.651 58.651 59.606 -0.955 RESID 118 (Y): CB 38.991 38.991 39.568 -0.577 RESID 118 (Y): H 7.685 7.685 7.901 -0.216 RESID 119 (V): N 115.145 115.145 118.081 -2.936 RESID 119 (V): HA 4.194 4.194 4.023 0.171 RESID 119 (V): C 174.666 174.666 177.104 -2.438 RESID 119 (V): CA 61.962 61.962 63.867 -1.905 RESID 119 (V): CB 32.617 32.617 31.962 0.655 RESID 119 (V): H 7.132 7.132 7.714 -0.582 N HA C CA CB H RESID -2 (N): 1.577 ----- -0.181 0.559 ----- -0.242 RESID 2 (T): -3.382 0.043 0.562 -2.187 0.543 -0.284 RESID 3 (S): -5.609 ----- -0.643 -0.504 ----- -0.338 RESID 5 (G): 0.399 ----- 1.558 0.681 ----- 0.267 RESID 6 (Y): -1.235 -0.185 0.488 2.194 -0.446 0.102 RESID 7 (G): 1.874 ----- -0.207 0.360 ----- -0.154 RESID 8 (Y): -0.005 0.275 0.580 1.347 3.041 -0.311 RESID 9 (G): 0.947 ----- -0.207 0.618 ----- 0.141 RESID 10 (T): -3.463 -0.211 0.316 0.093 0.201 0.238 RESID 11 (S): -1.672 -0.321 1.030 0.313 -0.496 -0.270 RESID 12 (A): 0.464 -0.284 1.567 0.588 -0.857 -0.086 RESID 13 (A): -2.641 -0.569 2.132 -0.218 -0.589 -0.295 RESID 14 (A): 1.053 -0.304 2.132 0.407 -0.724 0.183 RESID 15 (G): 0.242 ----- 0.786 -0.600 ----- -0.035 RESID 16 (A): 1.086 -0.565 2.478 1.289 -2.402 0.127 RESID 17 (G): -0.585 ----- 0.888 -0.447 ----- -0.027 RESID 18 (V): -2.900 -0.405 1.380 1.160 -0.414 0.253 RESID 19 (A): -3.769 0.103 0.834 -1.135 1.800 -0.311 RESID 20 (A): 4.561 -0.201 1.011 0.634 -0.695 1.035 RESID 21 (G): -0.625 ----- 0.303 -1.248 ----- 0.053 RESID 22 (S): -3.629 -0.237 1.871 2.531 1.482 -0.091 RESID 23 (Y): 0.873 -0.095 0.939 1.683 -1.155 1.212 RESID 24 (A): -4.554 -0.820 1.481 3.497 -1.398 -0.398 RESID 25 (G): -2.892 ----- -0.252 0.169 ----- 0.288 RESID 26 (A): -2.196 -0.089 -2.159 -0.374 0.562 -0.961 RESID 27 (V): -2.969 -0.374 1.460 0.532 0.597 -0.380 RESID 28 (N): 0.809 -0.095 0.660 0.293 0.321 -0.005 RESID 29 (R): -1.454 -0.061 -1.345 0.967 0.136 0.416 RESID 30 (L): 2.091 -0.153 -2.514 0.126 -0.979 -0.317 RESID 31 (S): -5.066 0.095 0.122 -0.938 0.067 -0.911 RESID 32 (S): -1.159 -0.293 0.142 0.814 1.403 0.392 RESID 33 (A): 0.139 0.113 1.471 -0.474 -0.148 0.124 RESID 34 (E): -0.322 -0.026 -0.394 0.623 -0.285 0.188 RESID 35 (A): 2.345 -0.035 -0.305 0.625 1.179 -0.282 RESID 36 (A): -2.974 -0.092 1.016 0.682 -1.210 -0.244 RESID 37 (S): 1.787 -0.084 0.967 0.088 -0.752 -0.192 RESID 38 (R): 2.808 -0.216 1.446 2.178 1.285 0.484 RESID 39 (V): 0.904 -0.397 0.841 2.244 0.329 0.149 RESID 40 (S): 0.178 0.066 0.352 0.975 0.309 0.349 RESID 41 (S): 0.126 -0.177 -0.437 1.931 0.302 0.290 RESID 42 (N): -1.971 0.186 -2.786 0.761 1.825 -0.375 RESID 43 (I): -1.469 -0.128 0.114 -0.075 0.220 -1.252 RESID 44 (A): 0.399 -0.009 1.749 0.911 -0.629 0.323 RESID 45 (A): 0.109 -0.170 0.855 0.809 -0.843 0.275 RESID 46 (I): -2.240 -0.231 -0.793 -1.176 -0.116 -0.193 RESID 47 (A): -0.574 -0.200 0.314 0.952 0.673 0.108 RESID 48 (S): -3.307 -0.283 1.540 1.287 -0.496 0.441 RESID 49 (G): 0.009 ----- 0.059 -0.079 ----- 0.437 RESID 50 (G): 1.345 ----- 0.768 -0.200 ----- 0.154 RESID 51 (A): 2.869 -0.491 0.584 1.750 -1.547 1.216 RESID 52 (S): -3.955 -0.043 -0.150 0.703 0.230 -0.440 RESID 53 (A): -0.294 0.039 -1.236 -1.049 1.432 -0.450 RESID 54 (L): -2.659 -0.188 -2.127 0.407 -0.046 0.068 RESID 55 (P): ----- -0.126 ----- 1.460 -0.090 ----- RESID 56 (S): 2.103 -0.278 2.236 2.092 -0.204 -0.353 RESID 57 (V): 4.701 -0.556 1.619 3.553 -2.133 0.690 RESID 58 (I): -2.895 -0.009 -1.684 -1.483 -0.478 0.013 RESID 59 (S): 0.219 -0.250 1.400 0.850 -0.170 -0.851 RESID 60 (N): 0.099 -0.259 0.799 0.826 0.739 0.407 RESID 61 (I): -0.261 -0.130 -0.815 0.993 1.006 0.957 RESID 62 (Y): -0.979 -0.385 -0.606 0.717 0.808 1.037 RESID 63 (S): -3.570 -0.068 0.368 -0.667 -0.012 0.498 RESID 64 (G): 0.679 ----- 0.061 0.529 ----- 0.049 RESID 65 (V): 2.709 -0.421 2.535 0.916 0.010 0.966 RESID 66 (V): 1.895 0.251 1.530 0.032 0.531 0.542 RESID 67 (A): 1.568 0.002 0.049 0.055 -0.198 0.130 RESID 68 (S): -1.409 0.045 -0.592 1.008 0.259 0.141 RESID 69 (G): -0.656 ----- 0.201 0.430 ----- 0.330 RESID 70 (V): 0.649 -0.342 -0.671 1.437 -1.315 -0.733 RESID 71 (S): 0.900 -0.010 0.728 -0.248 0.900 0.044 RESID 72 (S): 0.251 0.030 0.075 -0.381 -0.695 0.377 RESID 73 (N): 1.757 0.199 -0.718 0.646 -0.203 -0.162 RESID 74 (E): -0.267 -0.029 -0.622 0.093 1.948 -0.506 RESID 75 (A): -2.552 -0.268 -0.740 -0.165 0.414 -0.064 RESID 76 (L): -1.416 -0.118 -0.866 0.373 -1.324 0.667 RESID 77 (I): -2.441 -0.220 -1.038 -0.391 -0.361 0.363 RESID 78 (Q): -0.822 -0.246 -0.650 0.832 -0.386 -0.483 RESID 79 (A): -2.460 -0.166 -0.508 -0.457 -0.450 0.915 RESID 80 (L): -2.446 -0.128 -0.112 0.798 -0.153 1.001 RESID 81 (L): -1.404 0.113 0.781 -0.243 1.249 -0.226 RESID 82 (E): 6.260 -0.393 -0.905 2.149 0.306 0.410 RESID 83 (L): 0.198 -0.312 -0.718 0.402 0.239 1.173 RESID 84 (L): 0.786 -0.349 -1.347 1.310 1.760 0.401 RESID 85 (S): 0.098 -0.251 -1.291 2.817 -0.503 0.044 RESID 86 (A): -1.303 -0.304 -0.779 -0.031 -1.014 0.584 RESID 87 (L): 1.079 -0.398 0.224 0.677 2.260 0.540 RESID 88 (V): -1.373 -0.237 -0.304 -0.312 0.157 0.983 RESID 89 (H): 1.959 -0.239 1.301 1.415 1.474 0.911 RESID 90 (V): 1.316 -0.285 0.132 1.643 -0.190 0.487 RESID 91 (L): -0.694 -0.255 -0.110 0.261 1.717 0.147 RESID 92 (S): 0.075 0.091 -1.190 0.664 0.171 0.291 RESID 93 (S): 0.165 0.153 -2.033 -0.805 0.855 -0.201 RESID 94 (A): -0.719 0.364 -1.244 -1.857 2.732 0.364 RESID 95 (S): 3.422 0.681 0.478 -1.409 2.213 0.613 RESID 96 (I): 8.438 0.034 0.063 -0.799 -1.054 0.928 RESID 97 (G): 1.090 ----- -0.048 1.214 ----- -0.050 RESID 98 (N): 1.731 -0.122 -0.707 0.942 -0.204 0.260 RESID 99 (V): -2.381 0.209 -2.038 -1.857 1.375 0.356 RESID 100 (S): -0.695 0.144 -0.328 -1.070 1.041 0.194 RESID 101 (S): -0.329 -0.508 ----- 1.131 -0.397 ----- RESID 102 (V): 3.249 -0.382 2.013 2.637 -0.826 0.841 RESID 103 (G): -0.283 ----- 0.864 0.774 ----- 0.437 RESID 104 (V): 0.162 -0.357 -0.830 1.427 0.068 -0.497 RESID 105 (D): -1.527 -0.135 0.462 -1.016 -2.181 0.077 RESID 106 (S): 4.573 -0.057 0.315 0.915 -0.656 0.005 RESID 107 (T): 2.676 0.256 -0.309 0.758 -1.770 0.716 RESID 108 (L): 1.975 -0.162 0.532 2.371 -0.315 0.190 RESID 109 (N): -1.536 0.005 0.132 0.503 0.358 0.166 RESID 110 (V): 0.876 -0.004 2.420 0.999 0.118 0.524 RESID 111 (V): 3.446 -0.540 0.228 3.344 -0.773 0.744 RESID 112 (Q): 1.373 -0.363 -0.025 1.062 1.791 1.148 RESID 113 (D): 0.552 -0.154 1.063 0.674 0.296 0.699 RESID 114 (S): 0.558 -0.133 -0.240 1.815 -1.050 0.452 RESID 115 (V): -6.201 -0.193 0.199 0.837 0.097 0.328 RESID 116 (G): -1.423 ----- 0.340 0.220 ----- -0.097 RESID 117 (Q): -2.082 0.070 -0.243 -0.391 0.866 -0.326 RESID 118 (Y): -2.561 -0.160 -2.600 -0.955 -0.577 -0.216 RESID 119 (V): -2.936 0.171 -2.438 -1.905 0.655 -0.582 DATA CS_STAT_INFO N RMS: 2.372 ppm Count: 117 Average Difference: 0.227 +/- 2.371 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 130 Average Difference: 0.105 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 1.151 ppm Count: 116 Average Difference: -0.128 +/- 1.148 ppm DATA CS_STAT_INFO CA RMS: 1.231 ppm Count: 118 Average Difference: -0.519 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 1.045 ppm Count: 103 Average Difference: -0.109 +/- 1.045 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 116 Average Difference: -0.166 +/- 0.492 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID -4 (S): CB 63.876 63.876 63.966 -0.090 RESID -2 (N): N 118.808 118.808 120.158 -1.350 RESID -2 (N): C 175.184 175.184 174.363 0.821 RESID -2 (N): CA 53.399 53.399 52.709 0.690 RESID -2 (N): H 8.307 8.307 8.680 -0.373 RESID 2 (T): N 116.876 116.876 119.419 -2.543 RESID 2 (T): HA 4.348 4.348 4.488 -0.140 RESID 2 (T): C 174.600 174.600 174.440 0.160 RESID 2 (T): CA 61.785 61.785 61.301 0.484 RESID 2 (T): CB 69.800 69.800 69.815 -0.015 RESID 2 (T): H 8.176 8.176 8.357 -0.181 RESID 3 (S): N 117.968 117.968 117.880 0.088 RESID 3 (S): C 174.732 174.732 174.348 0.384 RESID 3 (S): CA 58.585 58.585 58.485 0.100 RESID 3 (S): H 8.248 8.248 8.598 -0.350 RESID 5 (G): N 108.381 108.381 108.018 0.363 RESID 5 (G): C 173.728 173.728 173.546 0.182 RESID 5 (G): CA 45.215 45.215 44.620 0.595 RESID 5 (G): H 8.134 8.134 8.417 -0.283 RESID 6 (Y): N 120.011 120.011 121.000 -0.989 RESID 6 (Y): HA 4.464 4.464 4.719 -0.255 RESID 6 (Y): C 176.232 176.232 175.532 0.700 RESID 6 (Y): CA 58.175 58.175 57.307 0.868 RESID 6 (Y): CB 38.764 38.764 40.025 -1.261 RESID 6 (Y): H 8.096 8.096 7.858 0.238 RESID 7 (G): N 110.530 110.530 108.659 1.871 RESID 7 (G): C 173.772 173.772 173.186 0.586 RESID 7 (G): CA 45.222 45.222 45.054 0.168 RESID 7 (G): H 8.283 8.283 8.325 -0.042 RESID 8 (Y): N 120.132 120.132 122.766 -2.634 RESID 8 (Y): HA 4.483 4.483 4.591 -0.108 RESID 8 (Y): C 176.420 176.420 176.406 0.014 RESID 8 (Y): CA 58.334 58.334 57.658 0.676 RESID 8 (Y): CB 38.745 38.745 39.081 -0.336 RESID 8 (Y): H 7.987 7.987 8.335 -0.348 RESID 9 (G): N 110.831 110.831 111.726 -0.895 RESID 9 (G): C 174.335 174.335 174.658 -0.323 RESID 9 (G): CA 45.449 45.449 44.993 0.456 RESID 9 (G): H 8.400 8.400 8.800 -0.400 RESID 10 (T): N 113.216 113.216 112.052 1.164 RESID 10 (T): HA 4.366 4.366 4.358 0.008 RESID 10 (T): C 174.721 174.721 176.201 -1.480 RESID 10 (T): CA 61.829 61.829 62.162 -0.333 RESID 10 (T): CB 69.881 69.881 69.144 0.737 RESID 10 (T): H 8.012 8.012 7.877 0.135 RESID 11 (S): N 117.904 117.904 119.858 -1.954 RESID 11 (S): HA 4.414 4.414 4.476 -0.062 RESID 11 (S): C 174.335 174.335 173.455 0.880 RESID 11 (S): CA 58.363 58.363 58.943 -0.580 RESID 11 (S): CB 63.911 63.911 62.096 1.815 RESID 11 (S): H 8.342 8.342 8.598 -0.256 RESID 12 (A): N 126.003 126.003 122.144 3.859 RESID 12 (A): HA 4.238 4.238 4.629 -0.391 RESID 12 (A): C 177.468 177.468 176.992 0.476 RESID 12 (A): CA 52.772 52.772 51.293 1.479 RESID 12 (A): CB 19.088 19.088 19.375 -0.287 RESID 12 (A): H 8.274 8.274 7.538 0.736 RESID 13 (A): N 122.954 122.954 122.993 -0.039 RESID 13 (A): HA 4.225 4.225 4.484 -0.259 RESID 13 (A): C 178.207 178.207 177.289 0.918 RESID 13 (A): CA 52.579 52.579 50.993 1.586 RESID 13 (A): CB 19.291 19.291 20.059 -0.768 RESID 13 (A): H 8.121 8.121 7.882 0.239 RESID 14 (A): N 123.733 123.733 123.236 0.497 RESID 14 (A): HA 4.257 4.257 4.397 -0.140 RESID 14 (A): C 178.227 178.227 177.234 0.993 RESID 14 (A): CA 52.749 52.749 51.995 0.754 RESID 14 (A): CB 19.276 19.276 17.993 1.283 RESID 14 (A): H 8.262 8.262 8.423 -0.161 RESID 15 (G): N 108.014 108.014 109.621 -1.607 RESID 15 (G): C 173.849 173.849 173.030 0.819 RESID 15 (G): CA 45.311 45.311 44.781 0.530 RESID 15 (G): H 8.239 8.239 8.073 0.166 RESID 16 (A): N 123.529 123.529 121.588 1.941 RESID 16 (A): HA 4.298 4.298 4.456 -0.158 RESID 16 (A): C 178.108 178.108 176.618 1.490 RESID 16 (A): CA 52.711 52.711 52.915 -0.204 RESID 16 (A): CB 19.316 19.316 18.977 0.339 RESID 16 (A): H 8.102 8.102 8.270 -0.168 RESID 17 (G): N 108.099 108.099 107.501 0.598 RESID 17 (G): C 174.081 174.081 174.393 -0.312 RESID 17 (G): CA 45.235 45.235 45.151 0.084 RESID 17 (G): H 8.356 8.356 8.365 -0.009 RESID 18 (V): N 119.220 119.220 121.762 -2.542 RESID 18 (V): HA 4.067 4.067 4.275 -0.208 RESID 18 (V): C 175.946 175.946 175.802 0.144 RESID 18 (V): CA 62.283 62.283 61.414 0.869 RESID 18 (V): CB 32.764 32.764 32.828 -0.064 RESID 18 (V): H 7.899 7.899 7.569 0.330 RESID 19 (A): N 127.804 127.804 122.779 5.025 RESID 19 (A): HA 4.287 4.287 3.523 0.764 RESID 19 (A): C 177.303 177.303 175.895 1.408 RESID 19 (A): CA 52.460 52.460 53.447 -0.987 RESID 19 (A): CB 19.299 19.299 17.334 1.965 RESID 19 (A): H 8.377 8.377 8.265 0.112 RESID 20 (A): N 123.602 123.602 120.403 3.199 RESID 20 (A): HA 4.279 4.279 4.606 -0.327 RESID 20 (A): C 178.086 178.086 177.706 0.380 RESID 20 (A): CA 52.752 52.752 50.530 2.222 RESID 20 (A): CB 19.315 19.315 19.362 -0.047 RESID 20 (A): H 8.261 8.261 7.871 0.390 RESID 21 (G): N 108.033 108.033 113.846 -5.813 RESID 21 (G): C 174.213 174.213 175.439 -1.226 RESID 21 (G): CA 45.291 45.291 46.651 -1.360 RESID 21 (G): H 8.323 8.323 9.335 -1.012 RESID 22 (S): N 115.596 115.596 122.294 -6.698 RESID 22 (S): HA 4.369 4.369 4.633 -0.264 RESID 22 (S): C 175.328 175.328 173.090 2.238 RESID 22 (S): CA 58.686 58.686 57.699 0.987 RESID 22 (S): CB 63.915 63.915 62.483 1.432 RESID 22 (S): H 8.118 8.118 8.326 -0.208 RESID 23 (Y): N 121.490 121.490 117.360 4.130 RESID 23 (Y): HA 4.769 4.769 5.093 -0.324 RESID 23 (Y): C 175.890 175.890 174.882 1.008 RESID 23 (Y): CA 57.724 57.724 55.912 1.812 RESID 23 (Y): CB 37.863 37.863 40.032 -2.169 RESID 23 (Y): H 8.620 8.620 7.110 1.510 RESID 24 (A): N 121.940 121.940 125.533 -3.593 RESID 24 (A): HA 3.881 3.881 4.766 -0.885 RESID 24 (A): C 179.366 179.366 177.541 1.825 RESID 24 (A): CA 55.393 55.393 52.332 3.061 RESID 24 (A): CB 18.540 18.540 19.842 -1.302 RESID 24 (A): H 8.127 8.127 9.032 -0.905 RESID 25 (G): N 106.527 106.527 109.277 -2.750 RESID 25 (G): C 175.074 175.074 175.201 -0.127 RESID 25 (G): CA 47.197 47.197 46.981 0.216 RESID 25 (G): H 8.647 8.647 8.417 0.230 RESID 26 (A): N 122.752 122.752 125.242 -2.490 RESID 26 (A): HA 4.027 4.027 4.296 -0.269 RESID 26 (A): C 177.490 177.490 179.795 -2.305 RESID 26 (A): CA 54.536 54.536 55.106 -0.570 RESID 26 (A): CB 18.976 18.976 18.271 0.705 RESID 26 (A): H 7.552 7.552 8.573 -1.021 RESID 27 (V): N 113.110 113.110 114.140 -1.030 RESID 27 (V): HA 3.461 3.461 3.613 -0.152 RESID 27 (V): C 179.366 179.366 177.308 2.058 RESID 27 (V): CA 65.563 65.563 65.324 0.239 RESID 27 (V): CB 32.095 32.095 31.560 0.535 RESID 27 (V): H 7.283 7.283 7.884 -0.601 RESID 28 (N): N 119.671 119.671 119.237 0.434 RESID 28 (N): HA 4.355 4.355 4.492 -0.137 RESID 28 (N): C 177.667 177.667 177.955 -0.288 RESID 28 (N): CA 56.091 56.091 55.806 0.285 RESID 28 (N): CB 38.320 38.320 38.140 0.180 RESID 28 (N): H 8.374 8.374 7.884 0.490 RESID 29 (R): N 116.957 116.957 119.101 -2.144 RESID 29 (R): HA 4.118 4.118 4.128 -0.010 RESID 29 (R): C 177.457 177.457 177.699 -0.242 RESID 29 (R): CA 58.695 58.695 58.203 0.492 RESID 29 (R): CB 30.137 30.137 29.831 0.306 RESID 29 (R): H 7.860 7.860 8.163 -0.303 RESID 30 (L): N 121.060 121.060 118.974 2.086 RESID 30 (L): HA 3.954 3.954 4.162 -0.208 RESID 30 (L): C 174.975 174.975 178.440 -3.465 RESID 30 (L): CA 57.222 57.222 57.226 -0.004 RESID 30 (L): CB 40.958 40.958 41.723 -0.765 RESID 30 (L): H 7.524 7.524 7.564 -0.040 RESID 31 (S): N 106.764 106.764 112.896 -6.132 RESID 31 (S): HA 4.523 4.523 4.452 0.071 RESID 31 (S): C 174.666 174.666 173.786 0.880 RESID 31 (S): CA 57.680 57.680 58.447 -0.767 RESID 31 (S): CB 63.290 63.290 61.575 1.715 RESID 31 (S): H 7.046 7.046 8.016 -0.970 RESID 32 (S): N 117.235 117.235 115.392 1.843 RESID 32 (S): HA 4.383 4.383 4.712 -0.329 RESID 32 (S): C 174.677 174.677 174.401 0.276 RESID 32 (S): CA 58.027 58.027 56.538 1.489 RESID 32 (S): CB 66.069 66.069 64.059 2.010 RESID 32 (S): H 7.721 7.721 7.659 0.062 RESID 33 (A): N 126.048 126.048 123.326 2.722 RESID 33 (A): HA 4.098 4.098 4.281 -0.183 RESID 33 (A): C 180.822 180.822 179.441 1.381 RESID 33 (A): CA 54.741 54.741 54.453 0.289 RESID 33 (A): CB 18.029 18.029 18.726 -0.697 RESID 33 (A): H 8.980 8.980 8.741 0.239 RESID 34 (E): N 117.978 117.978 120.085 -2.107 RESID 34 (E): HA 3.935 3.935 3.868 0.067 RESID 34 (E): C 178.560 178.560 178.571 -0.011 RESID 34 (E): CA 60.374 60.374 59.197 1.177 RESID 34 (E): CB 28.813 28.813 29.301 -0.488 RESID 34 (E): H 8.993 8.993 7.969 1.024 RESID 35 (A): N 123.748 123.748 121.681 2.067 RESID 35 (A): HA 4.051 4.051 4.309 -0.258 RESID 35 (A): C 179.101 179.101 179.560 -0.459 RESID 35 (A): CA 55.419 55.419 54.909 0.510 RESID 35 (A): CB 19.284 19.284 18.364 0.920 RESID 35 (A): H 7.443 7.443 7.826 -0.383 RESID 36 (A): N 118.503 118.503 119.978 -1.475 RESID 36 (A): HA 3.755 3.755 3.851 -0.096 RESID 36 (A): C 180.745 180.745 179.168 1.577 RESID 36 (A): CA 55.541 55.541 55.062 0.479 RESID 36 (A): CB 17.026 17.026 18.160 -1.134 RESID 36 (A): H 7.484 7.484 7.848 -0.364 RESID 37 (S): N 114.688 114.688 113.887 0.801 RESID 37 (S): HA 4.170 4.170 4.382 -0.212 RESID 37 (S): C 177.214 177.214 176.342 0.872 RESID 37 (S): CA 61.628 61.628 60.584 1.044 RESID 37 (S): CB 62.653 62.653 63.312 -0.659 RESID 37 (S): H 8.178 8.178 7.754 0.424 RESID 38 (R): N 123.817 123.817 121.307 2.510 RESID 38 (R): HA 4.004 4.004 4.142 -0.138 RESID 38 (R): C 179.564 179.564 178.376 1.188 RESID 38 (R): CA 60.657 60.657 59.348 1.309 RESID 38 (R): CB 31.813 31.813 30.546 1.267 RESID 38 (R): H 7.882 7.882 7.985 -0.103 RESID 39 (V): N 120.446 120.446 118.413 2.033 RESID 39 (V): HA 3.329 3.329 3.713 -0.384 RESID 39 (V): C 178.505 178.505 177.551 0.954 RESID 39 (V): CA 68.194 68.194 66.498 1.696 RESID 39 (V): CB 31.570 31.570 32.003 -0.433 RESID 39 (V): H 8.543 8.543 8.406 0.137 RESID 40 (S): N 114.009 114.009 115.118 -1.109 RESID 40 (S): HA 4.080 4.080 4.025 0.055 RESID 40 (S): C 176.340 176.340 176.469 -0.129 RESID 40 (S): CA 62.940 62.940 61.904 1.036 RESID 40 (S): CB 62.953 62.953 62.619 0.334 RESID 40 (S): H 8.602 8.602 7.730 0.872 RESID 41 (S): N 114.648 114.648 116.312 -1.664 RESID 41 (S): HA 4.333 4.333 4.445 -0.112 RESID 41 (S): C 174.390 174.390 175.321 -0.931 RESID 41 (S): CA 60.828 60.828 60.387 0.441 RESID 41 (S): CB 63.563 63.563 63.274 0.289 RESID 41 (S): H 8.003 8.003 7.774 0.229 RESID 42 (N): N 117.849 117.849 119.439 -1.590 RESID 42 (N): HA 4.964 4.964 4.928 0.036 RESID 42 (N): C 174.677 174.677 176.781 -2.104 RESID 42 (N): CA 55.363 55.363 54.355 1.008 RESID 42 (N): CB 42.266 42.266 40.094 2.172 RESID 42 (N): H 7.600 7.600 7.909 -0.309 RESID 43 (I): N 116.952 116.952 118.145 -1.193 RESID 43 (I): HA 3.671 3.671 3.810 -0.139 RESID 43 (I): C 176.773 176.773 176.835 -0.062 RESID 43 (I): CA 65.227 65.227 65.346 -0.119 RESID 43 (I): CB 37.410 37.410 37.289 0.121 RESID 43 (I): H 7.336 7.336 8.540 -1.204 RESID 44 (A): N 122.396 122.396 121.835 0.561 RESID 44 (A): HA 4.036 4.036 3.948 0.088 RESID 44 (A): C 180.304 180.304 178.617 1.687 RESID 44 (A): CA 55.388 55.388 54.756 0.632 RESID 44 (A): CB 17.488 17.488 18.100 -0.612 RESID 44 (A): H 8.617 8.617 8.301 0.316 RESID 45 (A): N 120.804 120.804 121.378 -0.574 RESID 45 (A): HA 4.053 4.053 4.202 -0.149 RESID 45 (A): C 180.591 180.591 180.143 0.448 RESID 45 (A): CA 54.752 54.752 54.504 0.248 RESID 45 (A): CB 18.617 18.617 18.626 -0.009 RESID 45 (A): H 7.913 7.913 7.659 0.254 RESID 46 (I): N 117.637 117.637 119.759 -2.122 RESID 46 (I): HA 3.628 3.628 3.808 -0.180 RESID 46 (I): C 177.612 177.612 178.404 -0.792 RESID 46 (I): CA 63.279 63.279 64.528 -1.249 RESID 46 (I): CB 37.660 37.660 37.874 -0.214 RESID 46 (I): H 7.313 7.313 7.523 -0.210 RESID 47 (A): N 121.493 121.493 121.874 -0.381 RESID 47 (A): HA 3.944 3.944 4.165 -0.221 RESID 47 (A): C 178.538 178.538 178.273 0.265 RESID 47 (A): CA 55.387 55.387 54.271 1.116 RESID 47 (A): CB 18.979 18.979 18.486 0.493 RESID 47 (A): H 8.413 8.413 8.396 0.017 RESID 48 (S): N 109.024 109.024 113.102 -4.078 RESID 48 (S): HA 4.352 4.352 4.608 -0.256 RESID 48 (S): C 176.056 176.056 174.423 1.633 RESID 48 (S): CA 59.977 59.977 59.289 0.688 RESID 48 (S): CB 63.838 63.838 64.202 -0.364 RESID 48 (S): H 8.030 8.030 7.501 0.529 RESID 49 (G): N 108.121 108.121 108.564 -0.443 RESID 49 (G): C 174.820 174.820 174.918 -0.098 RESID 49 (G): CA 45.193 45.193 45.209 -0.016 RESID 49 (G): H 8.048 8.048 7.555 0.493 RESID 50 (G): N 111.955 111.955 108.828 3.127 RESID 50 (G): C 174.975 174.975 174.308 0.667 RESID 50 (G): CA 46.182 46.182 46.321 -0.139 RESID 50 (G): H 8.409 8.409 8.493 -0.084 RESID 51 (A): N 126.247 126.247 122.690 3.557 RESID 51 (A): HA 3.819 3.819 4.674 -0.855 RESID 51 (A): C 179.697 179.697 178.797 0.900 RESID 51 (A): CA 55.060 55.060 52.013 3.047 RESID 51 (A): CB 18.279 18.279 19.376 -1.097 RESID 51 (A): H 9.119 9.119 8.112 1.007 RESID 52 (S): N 111.975 111.975 116.257 -4.282 RESID 52 (S): HA 4.222 4.222 4.122 0.100 RESID 52 (S): C 174.983 174.983 175.529 -0.546 RESID 52 (S): CA 60.814 60.814 61.333 -0.519 RESID 52 (S): CB 62.977 62.977 63.016 -0.039 RESID 52 (S): H 8.231 8.231 8.807 -0.576 RESID 53 (A): N 122.484 122.484 123.737 -1.253 RESID 53 (A): HA 4.402 4.402 4.334 0.068 RESID 53 (A): C 177.391 177.391 179.061 -1.670 RESID 53 (A): CA 52.127 52.127 53.393 -1.266 RESID 53 (A): CB 19.946 19.946 18.431 1.515 RESID 53 (A): H 7.602 7.602 8.022 -0.420 RESID 54 (L): N 117.414 117.414 120.293 -2.879 RESID 54 (L): HA 3.879 3.879 4.094 -0.215 RESID 54 (L): C 174.434 174.434 175.896 -1.462 RESID 54 (L): CA 60.315 60.315 60.108 0.207 RESID 54 (L): CB 39.620 39.620 39.585 0.035 RESID 54 (L): H 7.408 7.408 7.860 -0.452 RESID 55 (P): HA 4.191 4.191 4.333 -0.142 RESID 55 (P): CA 66.934 66.934 65.074 1.860 RESID 55 (P): CB 31.050 31.050 31.346 -0.296 RESID 56 (S): N 113.559 113.559 113.020 0.539 RESID 56 (S): HA 4.234 4.234 4.433 -0.199 RESID 56 (S): C 176.552 176.552 175.711 0.841 RESID 56 (S): CA 61.233 61.233 61.222 0.011 RESID 56 (S): CB 62.733 62.733 64.113 -1.380 RESID 56 (S): H 7.834 7.834 7.502 0.332 RESID 57 (V): N 123.292 123.292 121.543 1.749 RESID 57 (V): HA 3.743 3.743 3.938 -0.195 RESID 57 (V): C 178.042 178.042 177.323 0.719 RESID 57 (V): CA 66.460 66.460 65.464 0.996 RESID 57 (V): CB 31.768 31.768 32.262 -0.494 RESID 57 (V): H 8.263 8.263 8.181 0.082 RESID 58 (I): N 118.510 118.510 120.605 -2.095 RESID 58 (I): HA 3.684 3.684 3.602 0.082 RESID 58 (I): C 176.221 176.221 177.941 -1.720 RESID 58 (I): CA 65.082 65.082 66.323 -1.241 RESID 58 (I): CB 37.349 37.349 37.512 -0.163 RESID 58 (I): H 8.873 8.873 8.060 0.813 RESID 59 (S): N 114.238 114.238 112.453 1.785 RESID 59 (S): HA 4.305 4.305 4.724 -0.419 RESID 59 (S): C 177.534 177.534 175.816 1.718 RESID 59 (S): CA 61.586 61.586 60.508 1.077 RESID 59 (S): CB 62.951 62.951 63.134 -0.183 RESID 59 (S): H 7.388 7.388 8.664 -1.276 RESID 60 (N): N 120.810 120.810 121.795 -0.985 RESID 60 (N): HA 4.360 4.360 4.732 -0.372 RESID 60 (N): C 178.616 178.616 177.159 1.457 RESID 60 (N): CA 56.715 56.715 55.452 1.263 RESID 60 (N): CB 38.996 38.996 38.949 0.047 RESID 60 (N): H 8.147 8.147 7.827 0.320 RESID 61 (I): N 121.116 121.116 121.270 -0.154 RESID 61 (I): HA 3.521 3.521 3.651 -0.130 RESID 61 (I): C 176.972 176.972 177.644 -0.672 RESID 61 (I): CA 66.562 66.562 65.477 1.085 RESID 61 (I): CB 39.006 39.006 38.066 0.940 RESID 61 (I): H 8.642 8.642 8.052 0.590 RESID 62 (Y): N 119.953 119.953 119.835 0.118 RESID 62 (Y): HA 3.623 3.623 3.989 -0.366 RESID 62 (Y): C 176.828 176.828 177.482 -0.654 RESID 62 (Y): CA 63.083 63.083 61.851 1.232 RESID 62 (Y): CB 38.975 38.975 38.277 0.698 RESID 62 (Y): H 9.192 9.192 7.928 1.264 RESID 63 (S): N 111.464 111.464 114.733 -3.269 RESID 63 (S): HA 4.035 4.035 4.178 -0.143 RESID 63 (S): C 177.325 177.325 177.015 0.310 RESID 63 (S): CA 62.027 62.027 62.092 -0.065 RESID 63 (S): CB 62.565 62.565 62.693 -0.128 RESID 63 (S): H 8.320 8.320 7.872 0.448 RESID 64 (G): N 110.383 110.383 108.913 1.470 RESID 64 (G): C 175.581 175.581 175.543 0.038 RESID 64 (G): CA 47.314 47.314 46.897 0.417 RESID 64 (G): H 7.724 7.724 7.643 0.081 RESID 65 (V): N 124.665 124.665 123.353 1.312 RESID 65 (V): HA 3.244 3.244 3.609 -0.365 RESID 65 (V): C 180.072 180.072 177.671 2.401 RESID 65 (V): CA 67.004 67.004 66.091 0.913 RESID 65 (V): CB 31.708 31.708 31.918 -0.210 RESID 65 (V): H 8.584 8.584 7.572 1.012 RESID 66 (V): N 120.803 120.803 119.218 1.585 RESID 66 (V): HA 3.723 3.723 3.608 0.115 RESID 66 (V): C 179.829 179.829 178.373 1.456 RESID 66 (V): CA 66.215 66.215 65.791 0.424 RESID 66 (V): CB 31.755 31.755 31.151 0.603 RESID 66 (V): H 8.305 8.305 7.831 0.474 RESID 67 (A): N 123.266 123.266 122.287 0.979 RESID 67 (A): HA 4.164 4.164 4.165 -0.001 RESID 67 (A): C 178.560 178.560 178.570 -0.010 RESID 67 (A): CA 54.424 54.424 54.722 -0.298 RESID 67 (A): CB 18.011 18.011 18.090 -0.079 RESID 67 (A): H 7.979 7.979 7.921 0.058 RESID 68 (S): N 112.669 112.669 112.937 -0.268 RESID 68 (S): HA 4.436 4.436 4.382 0.054 RESID 68 (S): C 174.555 174.555 174.701 -0.146 RESID 68 (S): CA 59.634 59.634 59.652 -0.018 RESID 68 (S): CB 63.943 63.943 63.737 0.206 RESID 68 (S): H 7.674 7.674 7.514 0.160 RESID 69 (G): N 109.146 109.146 108.786 0.360 RESID 69 (G): C 173.904 173.904 174.222 -0.318 RESID 69 (G): CA 45.231 45.231 44.896 0.335 RESID 69 (G): H 7.939 7.939 7.607 0.332 RESID 70 (V): N 119.926 119.926 119.777 0.149 RESID 70 (V): HA 3.910 3.910 4.272 -0.362 RESID 70 (V): C 174.997 174.997 176.070 -1.073 RESID 70 (V): CA 62.284 62.284 61.584 0.700 RESID 70 (V): CB 32.424 32.424 33.731 -1.307 RESID 70 (V): H 6.723 6.723 7.385 -0.662 RESID 71 (S): N 120.581 120.581 119.986 0.595 RESID 71 (S): HA 4.386 4.386 4.433 -0.047 RESID 71 (S): C 175.559 175.559 175.146 0.413 RESID 71 (S): CA 58.441 58.441 57.519 0.922 RESID 71 (S): CB 64.632 64.632 64.339 0.293 RESID 71 (S): H 8.577 8.577 8.408 0.169 RESID 72 (S): N 117.898 117.898 117.711 0.187 RESID 72 (S): HA 4.083 4.083 4.081 0.002 RESID 72 (S): C 176.255 176.255 176.286 -0.031 RESID 72 (S): CA 61.586 61.586 61.874 -0.288 RESID 72 (S): CB 62.622 62.622 63.370 -0.748 RESID 72 (S): H 8.889 8.889 8.802 0.087 RESID 73 (N): N 118.976 118.976 118.401 0.575 RESID 73 (N): HA 4.657 4.657 4.399 0.258 RESID 73 (N): C 176.506 176.506 177.233 -0.727 RESID 73 (N): CA 56.061 56.061 55.527 0.534 RESID 73 (N): CB 38.000 38.000 38.376 -0.376 RESID 73 (N): H 8.519 8.519 8.671 -0.152 RESID 74 (E): N 118.543 118.543 118.249 0.294 RESID 74 (E): HA 4.110 4.110 4.072 0.038 RESID 74 (E): C 176.994 176.994 177.480 -0.486 RESID 74 (E): CA 58.026 58.026 57.494 0.532 RESID 74 (E): CB 31.363 31.363 29.305 2.058 RESID 74 (E): H 7.768 7.768 7.596 0.172 RESID 75 (A): N 121.901 121.901 123.998 -2.097 RESID 75 (A): HA 3.690 3.690 4.117 -0.427 RESID 75 (A): C 178.318 178.318 179.283 -0.965 RESID 75 (A): CA 55.228 55.228 55.105 0.123 RESID 75 (A): CB 18.641 18.641 18.378 0.263 RESID 75 (A): H 8.069 8.069 7.970 0.099 RESID 76 (L): N 117.360 117.360 117.681 -0.321 RESID 76 (L): HA 4.110 4.110 4.259 -0.149 RESID 76 (L): C 177.854 177.854 177.531 0.323 RESID 76 (L): CA 58.014 58.014 57.046 0.968 RESID 76 (L): CB 40.768 40.768 42.224 -1.456 RESID 76 (L): H 8.121 8.121 7.644 0.477 RESID 77 (I): N 116.714 116.714 119.863 -3.149 RESID 77 (I): HA 3.452 3.452 3.834 -0.382 RESID 77 (I): C 176.883 176.883 177.393 -0.510 RESID 77 (I): CA 64.258 64.258 63.419 0.839 RESID 77 (I): CB 36.742 36.742 37.600 -0.858 RESID 77 (I): H 7.607 7.607 7.376 0.231 RESID 78 (Q): N 119.338 119.338 120.787 -1.449 RESID 78 (Q): HA 3.632 3.632 3.907 -0.275 RESID 78 (Q): C 177.521 177.521 178.122 -0.601 RESID 78 (Q): CA 60.320 60.320 59.282 1.038 RESID 78 (Q): CB 28.175 28.175 28.120 0.054 RESID 78 (Q): H 8.119 8.119 8.667 -0.548 RESID 79 (A): N 119.218 119.218 120.968 -1.750 RESID 79 (A): HA 3.872 3.872 4.044 -0.172 RESID 79 (A): C 179.311 179.311 179.539 -0.228 RESID 79 (A): CA 54.825 54.825 55.138 -0.313 RESID 79 (A): CB 17.819 17.819 18.210 -0.391 RESID 79 (A): H 8.639 8.639 7.536 1.103 RESID 80 (L): N 116.262 116.262 119.514 -3.252 RESID 80 (L): HA 3.899 3.899 4.093 -0.194 RESID 80 (L): C 178.914 178.914 178.752 0.162 RESID 80 (L): CA 58.011 58.011 57.380 0.631 RESID 80 (L): CB 41.615 41.615 41.869 -0.254 RESID 80 (L): H 8.450 8.450 7.827 0.623 RESID 81 (L): N 118.995 118.995 119.161 -0.166 RESID 81 (L): HA 3.972 3.972 3.873 0.099 RESID 81 (L): C 180.127 180.127 179.278 0.849 RESID 81 (L): CA 57.983 57.983 58.092 -0.109 RESID 81 (L): CB 42.543 42.543 41.353 1.190 RESID 81 (L): H 8.151 8.151 8.596 -0.445 RESID 82 (E): N 124.890 124.890 118.993 5.897 RESID 82 (E): HA 3.633 3.633 4.001 -0.368 RESID 82 (E): C 178.505 178.505 179.336 -0.831 RESID 82 (E): CA 61.300 61.300 59.183 2.117 RESID 82 (E): CB 29.779 29.779 29.487 0.292 RESID 82 (E): H 8.659 8.659 8.016 0.643 RESID 83 (L): N 121.487 121.487 120.857 0.630 RESID 83 (L): HA 3.820 3.820 4.130 -0.310 RESID 83 (L): C 178.163 178.163 178.779 -0.616 RESID 83 (L): CA 58.155 58.155 57.767 0.388 RESID 83 (L): CB 41.634 41.634 41.515 0.119 RESID 83 (L): H 8.658 8.658 7.866 0.792 RESID 84 (L): N 118.904 118.904 117.347 1.557 RESID 84 (L): HA 3.786 3.786 4.205 -0.419 RESID 84 (L): C 178.064 178.064 178.561 -0.497 RESID 84 (L): CA 58.663 58.663 56.699 1.964 RESID 84 (L): CB 42.205 42.205 40.336 1.869 RESID 84 (L): H 8.803 8.803 8.190 0.613 RESID 85 (S): N 114.347 114.347 113.262 1.085 RESID 85 (S): HA 4.211 4.211 4.554 -0.343 RESID 85 (S): C 174.633 174.633 175.214 -0.581 RESID 85 (S): CA 62.957 62.957 59.374 3.583 RESID 85 (S): CB 62.947 62.947 63.873 -0.926 RESID 85 (S): H 7.879 7.879 7.750 0.129 RESID 86 (A): N 124.206 124.206 125.672 -1.466 RESID 86 (A): HA 3.770 3.770 4.175 -0.405 RESID 86 (A): C 178.538 178.538 178.972 -0.434 RESID 86 (A): CA 55.366 55.366 55.169 0.197 RESID 86 (A): CB 17.344 17.344 18.716 -1.372 RESID 86 (A): H 8.199 8.199 7.601 0.598 RESID 87 (L): N 116.463 116.463 115.550 0.913 RESID 87 (L): HA 3.821 3.821 4.202 -0.381 RESID 87 (L): C 178.709 178.709 178.451 0.258 RESID 87 (L): CA 58.354 58.354 57.762 0.592 RESID 87 (L): CB 42.594 42.594 40.487 2.107 RESID 87 (L): H 8.140 8.140 7.554 0.586 RESID 88 (V): N 118.854 118.854 118.651 0.203 RESID 88 (V): HA 3.403 3.403 3.818 -0.415 RESID 88 (V): C 177.766 177.766 177.196 0.570 RESID 88 (V): CA 66.665 66.665 64.714 1.951 RESID 88 (V): CB 31.447 31.447 31.959 -0.512 RESID 88 (V): H 8.716 8.716 7.573 1.143 RESID 89 (H): N 121.227 121.227 119.830 1.397 RESID 89 (H): HA 4.039 4.039 4.325 -0.286 RESID 89 (H): C 178.880 178.880 177.623 1.257 RESID 89 (H): CA 61.322 61.322 60.038 1.284 RESID 89 (H): CB 31.748 31.748 30.087 1.661 RESID 89 (H): H 8.664 8.664 7.701 0.963 RESID 90 (V): N 118.094 118.094 118.309 -0.215 RESID 90 (V): HA 3.567 3.567 3.942 -0.375 RESID 90 (V): C 177.733 177.733 177.530 0.203 RESID 90 (V): CA 66.830 66.830 65.571 1.259 RESID 90 (V): CB 31.600 31.600 31.258 0.342 RESID 90 (V): H 7.994 7.994 7.721 0.273 RESID 91 (L): N 119.672 119.672 121.323 -1.651 RESID 91 (L): HA 3.832 3.832 4.132 -0.300 RESID 91 (L): C 178.869 178.869 178.505 0.364 RESID 91 (L): CA 57.758 57.758 57.331 0.427 RESID 91 (L): CB 41.939 41.939 40.121 1.818 RESID 91 (L): H 8.393 8.393 7.617 0.776 RESID 92 (S): N 113.554 113.554 113.633 -0.079 RESID 92 (S): HA 4.297 4.297 4.225 0.072 RESID 92 (S): C 174.500 174.500 175.612 -1.112 RESID 92 (S): CA 61.410 61.410 60.551 0.859 RESID 92 (S): CB 63.254 63.254 62.947 0.307 RESID 92 (S): H 7.900 7.900 7.678 0.222 RESID 93 (S): N 115.055 115.055 114.871 0.184 RESID 93 (S): HA 4.704 4.704 4.625 0.079 RESID 93 (S): C 173.044 173.044 174.310 -1.266 RESID 93 (S): CA 57.967 57.967 58.748 -0.781 RESID 93 (S): CB 64.574 64.574 64.025 0.549 RESID 93 (S): H 7.420 7.420 7.455 -0.035 RESID 94 (A): N 124.504 124.504 124.892 -0.388 RESID 94 (A): HA 4.629 4.629 4.276 0.353 RESID 94 (A): C 176.199 176.199 177.574 -1.375 RESID 94 (A): CA 51.469 51.469 53.049 -1.580 RESID 94 (A): CB 21.620 21.620 19.156 2.464 RESID 94 (A): H 7.476 7.476 7.171 0.305 RESID 95 (S): N 115.739 115.739 113.595 2.144 RESID 95 (S): HA 4.758 4.758 4.115 0.643 RESID 95 (S): C 174.136 174.136 174.048 0.088 RESID 95 (S): CA 57.343 57.343 59.074 -1.731 RESID 95 (S): CB 63.303 63.303 60.742 2.561 RESID 95 (S): H 8.483 8.483 7.869 0.614 RESID 96 (I): N 128.288 128.288 121.942 6.346 RESID 96 (I): HA 3.993 3.993 4.061 -0.068 RESID 96 (I): C 175.868 175.868 176.941 -1.073 RESID 96 (I): CA 61.362 61.362 62.027 -0.665 RESID 96 (I): CB 38.613 38.613 38.947 -0.334 RESID 96 (I): H 8.869 8.869 8.284 0.585 RESID 97 (G): N 115.495 115.495 116.063 -0.568 RESID 97 (G): C 173.022 173.022 173.718 -0.696 RESID 97 (G): CA 44.870 44.870 45.255 -0.385 RESID 97 (G): H 8.272 8.272 8.585 -0.313 RESID 98 (N): N 120.819 120.819 119.889 0.930 RESID 98 (N): HA 4.648 4.648 4.877 -0.229 RESID 98 (N): C 174.809 174.809 174.341 0.468 RESID 98 (N): CA 53.426 53.426 52.876 0.550 RESID 98 (N): CB 38.665 38.665 39.867 -1.202 RESID 98 (N): H 8.420 8.420 8.292 0.128 RESID 99 (V): N 122.960 122.960 123.884 -0.924 RESID 99 (V): HA 4.174 4.174 4.273 -0.099 RESID 99 (V): C 174.500 174.500 175.986 -1.486 RESID 99 (V): CA 61.368 61.368 61.721 -0.353 RESID 99 (V): CB 33.406 33.406 32.847 0.558 RESID 99 (V): H 8.292 8.292 8.401 -0.109 RESID 100 (S): N 120.723 120.723 118.306 2.417 RESID 100 (S): HA 4.756 4.756 4.601 0.155 RESID 100 (S): C 174.235 174.235 174.872 -0.637 RESID 100 (S): CA 56.687 56.687 57.647 -0.960 RESID 100 (S): CB 64.904 64.904 64.340 0.564 RESID 100 (S): H 8.644 8.644 8.509 0.135 RESID 101 (S): N 117.236 117.236 124.046 -6.810 RESID 101 (S): HA 4.130 4.130 4.531 -0.401 RESID 101 (S): CA 59.000 59.000 58.519 0.481 RESID 101 (S): CB 63.104 63.104 62.599 0.505 RESID 102 (V): N 124.874 124.874 122.357 2.517 RESID 102 (V): HA 3.821 3.821 4.258 -0.437 RESID 102 (V): C 177.545 177.545 175.335 2.210 RESID 102 (V): CA 64.582 64.582 61.673 2.909 RESID 102 (V): CB 31.480 31.480 33.428 -1.948 RESID 102 (V): H 8.090 8.090 8.043 0.047 RESID 103 (G): N 114.589 114.589 115.025 -0.436 RESID 103 (G): C 176.387 176.387 174.691 1.696 RESID 103 (G): CA 45.686 45.686 45.098 0.588 RESID 103 (G): H 9.051 9.051 8.738 0.313 RESID 104 (V): N 121.976 121.976 122.128 -0.152 RESID 104 (V): HA 3.348 3.348 3.729 -0.381 RESID 104 (V): C 176.045 176.045 177.049 -1.004 RESID 104 (V): CA 65.889 65.889 64.110 1.779 RESID 104 (V): CB 31.265 31.265 31.195 0.070 RESID 104 (V): H 7.753 7.753 8.232 -0.479 RESID 105 (D): N 117.868 117.868 118.304 -0.436 RESID 105 (D): HA 4.151 4.151 4.433 -0.282 RESID 105 (D): C 178.406 178.406 177.517 0.889 RESID 105 (D): CA 56.710 56.710 57.049 -0.339 RESID 105 (D): CB 38.652 38.652 40.147 -1.495 RESID 105 (D): H 8.719 8.719 8.506 0.213 RESID 106 (S): N 117.500 117.500 114.303 3.197 RESID 106 (S): HA 4.306 4.306 4.707 -0.401 RESID 106 (S): C 176.784 176.784 176.343 0.441 RESID 106 (S): CA 61.523 61.523 59.717 1.806 RESID 106 (S): CB 62.480 62.480 64.249 -1.769 RESID 106 (S): H 7.685 7.685 7.606 0.079 RESID 107 (T): N 121.741 121.741 120.784 0.957 RESID 107 (T): HA 4.373 4.373 4.068 0.305 RESID 107 (T): C 176.227 176.227 176.717 -0.490 RESID 107 (T): CA 66.648 66.648 66.234 0.414 RESID 107 (T): CB 66.884 66.884 68.820 -1.936 RESID 107 (T): H 8.024 8.024 7.669 0.355 RESID 108 (L): N 122.175 122.175 121.077 1.098 RESID 108 (L): HA 3.916 3.916 4.019 -0.103 RESID 108 (L): C 178.560 178.560 177.633 0.927 RESID 108 (L): CA 59.169 59.169 57.394 1.775 RESID 108 (L): CB 41.029 41.029 41.333 -0.304 RESID 108 (L): H 8.475 8.475 8.373 0.102 RESID 109 (N): N 116.499 116.499 118.017 -1.518 RESID 109 (N): HA 4.486 4.486 4.806 -0.320 RESID 109 (N): C 177.181 177.181 177.541 -0.360 RESID 109 (N): CA 56.499 56.499 55.465 1.034 RESID 109 (N): CB 38.985 38.985 38.699 0.286 RESID 109 (N): H 7.567 7.567 7.523 0.044 RESID 110 (V): N 121.382 121.382 120.529 0.853 RESID 110 (V): HA 3.877 3.877 3.713 0.164 RESID 110 (V): C 180.116 180.116 177.580 2.536 RESID 110 (V): CA 66.236 66.236 66.339 -0.103 RESID 110 (V): CB 31.560 31.560 31.733 -0.173 RESID 110 (V): H 7.978 7.978 7.619 0.359 RESID 111 (V): N 123.748 123.748 120.277 3.471 RESID 111 (V): HA 3.358 3.358 3.636 -0.278 RESID 111 (V): C 177.424 177.424 177.489 -0.065 RESID 111 (V): CA 68.182 68.182 65.282 2.900 RESID 111 (V): CB 31.106 31.106 31.237 -0.131 RESID 111 (V): H 8.228 8.228 7.758 0.470 RESID 112 (Q): N 120.331 120.331 118.638 1.693 RESID 112 (Q): HA 3.598 3.598 3.905 -0.307 RESID 112 (Q): C 178.329 178.329 177.808 0.521 RESID 112 (Q): CA 60.309 60.309 59.445 0.864 RESID 112 (Q): CB 30.141 30.141 28.403 1.738 RESID 112 (Q): H 8.719 8.719 7.839 0.880 RESID 113 (D): N 117.931 117.931 117.036 0.895 RESID 113 (D): HA 4.350 4.350 4.552 -0.202 RESID 113 (D): C 178.406 178.406 177.836 0.570 RESID 113 (D): CA 57.029 57.029 56.045 0.984 RESID 113 (D): CB 41.294 41.294 41.011 0.283 RESID 113 (D): H 8.410 8.410 7.686 0.724 RESID 114 (S): N 113.798 113.798 115.407 -1.609 RESID 114 (S): HA 4.310 4.310 4.395 -0.085 RESID 114 (S): C 175.416 175.416 175.892 -0.476 RESID 114 (S): CA 61.981 61.981 61.366 0.615 RESID 114 (S): CB 63.618 63.618 63.765 -0.147 RESID 114 (S): H 7.973 7.973 7.670 0.303 RESID 115 (V): N 115.306 115.306 119.991 -4.685 RESID 115 (V): HA 4.207 4.207 4.476 -0.269 RESID 115 (V): C 177.325 177.325 176.976 0.349 RESID 115 (V): CA 63.264 63.264 61.468 1.796 RESID 115 (V): CB 32.367 32.367 32.308 0.059 RESID 115 (V): H 8.090 8.090 8.136 -0.046 RESID 116 (G): N 107.952 107.952 109.137 -1.185 RESID 116 (G): C 175.129 175.129 174.965 0.164 RESID 116 (G): CA 47.830 47.830 47.575 0.255 RESID 116 (G): H 7.991 7.991 7.919 0.072 RESID 117 (Q): N 116.191 116.191 118.190 -1.999 RESID 117 (Q): HA 4.053 4.053 4.050 0.003 RESID 117 (Q): C 176.056 176.056 176.133 -0.077 RESID 117 (Q): CA 57.056 57.056 57.185 -0.129 RESID 117 (Q): CB 28.492 28.492 27.645 0.847 RESID 117 (Q): H 7.721 7.721 8.096 -0.375 RESID 118 (Y): N 116.504 116.504 118.618 -2.114 RESID 118 (Y): HA 4.226 4.226 4.407 -0.181 RESID 118 (Y): C 174.919 174.919 177.321 -2.402 RESID 118 (Y): CA 58.651 58.651 59.680 -1.029 RESID 118 (Y): CB 38.991 38.991 39.538 -0.546 RESID 118 (Y): H 7.685 7.685 8.120 -0.435 RESID 119 (V): N 115.145 115.145 118.129 -2.984 RESID 119 (V): HA 4.194 4.194 3.981 0.213 RESID 119 (V): C 174.666 174.666 177.123 -2.457 RESID 119 (V): CA 61.962 61.962 63.979 -2.017 RESID 119 (V): CB 32.617 32.617 31.786 0.831 RESID 119 (V): H 7.132 7.132 7.766 -0.634 N HA C CA CB H RESID -2 (N): -1.350 ----- 0.821 0.690 ----- -0.373 RESID 2 (T): -2.543 -0.140 0.160 0.484 -0.015 -0.181 RESID 3 (S): 0.088 ----- 0.384 0.100 ----- -0.350 RESID 5 (G): 0.363 ----- 0.182 0.595 ----- -0.283 RESID 6 (Y): -0.989 -0.255 0.700 0.868 -1.261 0.238 RESID 7 (G): 1.871 ----- 0.586 0.168 ----- -0.042 RESID 8 (Y): -2.634 -0.108 0.014 0.676 -0.336 -0.348 RESID 9 (G): -0.895 ----- -0.323 0.456 ----- -0.400 RESID 10 (T): 1.164 0.008 -1.480 -0.333 0.737 0.135 RESID 11 (S): -1.954 -0.062 0.880 -0.580 1.815 -0.256 RESID 12 (A): 3.859 -0.391 0.476 1.479 -0.287 0.736 RESID 13 (A): -0.039 -0.259 0.918 1.586 -0.768 0.239 RESID 14 (A): 0.497 -0.140 0.993 0.754 1.283 -0.161 RESID 15 (G): -1.607 ----- 0.819 0.530 ----- 0.166 RESID 16 (A): 1.941 -0.158 1.490 -0.204 0.339 -0.168 RESID 17 (G): 0.598 ----- -0.312 0.084 ----- -0.009 RESID 18 (V): -2.542 -0.208 0.144 0.869 -0.064 0.330 RESID 19 (A): 5.025 0.764 1.408 -0.987 1.965 0.112 RESID 20 (A): 3.199 -0.327 0.380 2.222 -0.047 0.390 RESID 21 (G): -5.813 ----- -1.226 -1.360 ----- -1.012 RESID 22 (S): -6.698 -0.264 2.238 0.987 1.432 -0.208 RESID 23 (Y): 4.130 -0.324 1.008 1.812 -2.169 1.510 RESID 24 (A): -3.593 -0.885 1.825 3.061 -1.302 -0.905 RESID 25 (G): -2.750 ----- -0.127 0.216 ----- 0.230 RESID 26 (A): -2.490 -0.269 -2.305 -0.570 0.705 -1.021 RESID 27 (V): -1.030 -0.152 2.058 0.239 0.535 -0.601 RESID 28 (N): 0.434 -0.137 -0.288 0.285 0.180 0.490 RESID 29 (R): -2.144 -0.010 -0.242 0.492 0.306 -0.303 RESID 30 (L): 2.086 -0.208 -3.465 -0.004 -0.765 -0.040 RESID 31 (S): -6.132 0.071 0.880 -0.767 1.715 -0.970 RESID 32 (S): 1.843 -0.329 0.276 1.489 2.010 0.062 RESID 33 (A): 2.722 -0.183 1.381 0.289 -0.697 0.239 RESID 34 (E): -2.107 0.067 -0.011 1.177 -0.488 1.024 RESID 35 (A): 2.067 -0.258 -0.459 0.510 0.920 -0.383 RESID 36 (A): -1.475 -0.096 1.577 0.479 -1.134 -0.364 RESID 37 (S): 0.801 -0.212 0.872 1.044 -0.659 0.424 RESID 38 (R): 2.510 -0.138 1.188 1.309 1.267 -0.103 RESID 39 (V): 2.033 -0.384 0.954 1.696 -0.433 0.137 RESID 40 (S): -1.109 0.055 -0.129 1.036 0.334 0.872 RESID 41 (S): -1.664 -0.112 -0.931 0.441 0.289 0.229 RESID 42 (N): -1.590 0.036 -2.104 1.008 2.172 -0.309 RESID 43 (I): -1.193 -0.139 -0.062 -0.119 0.121 -1.204 RESID 44 (A): 0.561 0.088 1.687 0.632 -0.612 0.316 RESID 45 (A): -0.574 -0.149 0.448 0.248 -0.009 0.254 RESID 46 (I): -2.122 -0.180 -0.792 -1.249 -0.214 -0.210 RESID 47 (A): -0.381 -0.221 0.265 1.116 0.493 0.017 RESID 48 (S): -4.078 -0.256 1.633 0.688 -0.364 0.529 RESID 49 (G): -0.443 ----- -0.098 -0.016 ----- 0.493 RESID 50 (G): 3.127 ----- 0.667 -0.139 ----- -0.084 RESID 51 (A): 3.557 -0.855 0.900 3.047 -1.097 1.007 RESID 52 (S): -4.282 0.100 -0.546 -0.519 -0.039 -0.576 RESID 53 (A): -1.253 0.068 -1.670 -1.266 1.515 -0.420 RESID 54 (L): -2.879 -0.215 -1.462 0.207 0.035 -0.452 RESID 55 (P): ----- -0.142 ----- 1.860 -0.296 ----- RESID 56 (S): 0.539 -0.199 0.841 0.011 -1.380 0.332 RESID 57 (V): 1.749 -0.195 0.719 0.996 -0.494 0.082 RESID 58 (I): -2.095 0.082 -1.720 -1.241 -0.163 0.813 RESID 59 (S): 1.785 -0.419 1.718 1.077 -0.183 -1.276 RESID 60 (N): -0.985 -0.372 1.457 1.263 0.047 0.320 RESID 61 (I): -0.154 -0.130 -0.672 1.085 0.940 0.590 RESID 62 (Y): 0.118 -0.366 -0.654 1.232 0.698 1.264 RESID 63 (S): -3.269 -0.143 0.310 -0.065 -0.128 0.448 RESID 64 (G): 1.470 ----- 0.038 0.417 ----- 0.081 RESID 65 (V): 1.312 -0.365 2.401 0.913 -0.210 1.012 RESID 66 (V): 1.585 0.115 1.456 0.424 0.603 0.474 RESID 67 (A): 0.979 -0.001 -0.010 -0.298 -0.079 0.058 RESID 68 (S): -0.268 0.054 -0.146 -0.018 0.206 0.160 RESID 69 (G): 0.360 ----- -0.318 0.335 ----- 0.332 RESID 70 (V): 0.149 -0.362 -1.073 0.700 -1.307 -0.662 RESID 71 (S): 0.595 -0.047 0.413 0.922 0.293 0.169 RESID 72 (S): 0.187 0.002 -0.031 -0.288 -0.748 0.087 RESID 73 (N): 0.575 0.258 -0.727 0.534 -0.376 -0.152 RESID 74 (E): 0.294 0.038 -0.486 0.532 2.058 0.172 RESID 75 (A): -2.097 -0.427 -0.965 0.123 0.263 0.099 RESID 76 (L): -0.321 -0.149 0.323 0.968 -1.456 0.477 RESID 77 (I): -3.149 -0.382 -0.510 0.839 -0.858 0.231 RESID 78 (Q): -1.449 -0.275 -0.601 1.038 0.054 -0.548 RESID 79 (A): -1.750 -0.172 -0.228 -0.313 -0.391 1.103 RESID 80 (L): -3.252 -0.194 0.162 0.631 -0.254 0.623 RESID 81 (L): -0.166 0.099 0.849 -0.109 1.190 -0.445 RESID 82 (E): 5.897 -0.368 -0.831 2.117 0.292 0.643 RESID 83 (L): 0.630 -0.310 -0.616 0.388 0.119 0.792 RESID 84 (L): 1.557 -0.419 -0.497 1.964 1.869 0.613 RESID 85 (S): 1.085 -0.343 -0.581 3.583 -0.926 0.129 RESID 86 (A): -1.466 -0.405 -0.434 0.197 -1.372 0.598 RESID 87 (L): 0.913 -0.381 0.258 0.592 2.107 0.586 RESID 88 (V): 0.203 -0.415 0.570 1.951 -0.512 1.143 RESID 89 (H): 1.397 -0.286 1.257 1.284 1.661 0.963 RESID 90 (V): -0.215 -0.375 0.203 1.259 0.342 0.273 RESID 91 (L): -1.651 -0.300 0.364 0.427 1.818 0.776 RESID 92 (S): -0.079 0.072 -1.112 0.859 0.307 0.222 RESID 93 (S): 0.184 0.079 -1.266 -0.781 0.549 -0.035 RESID 94 (A): -0.388 0.353 -1.375 -1.580 2.464 0.305 RESID 95 (S): 2.144 0.643 0.088 -1.731 2.561 0.614 RESID 96 (I): 6.346 -0.068 -1.073 -0.665 -0.334 0.585 RESID 97 (G): -0.568 ----- -0.696 -0.385 ----- -0.313 RESID 98 (N): 0.930 -0.229 0.468 0.550 -1.202 0.128 RESID 99 (V): -0.924 -0.099 -1.486 -0.353 0.558 -0.109 RESID 100 (S): 2.417 0.155 -0.637 -0.960 0.564 0.135 RESID 101 (S): -6.810 -0.401 ----- 0.481 0.505 ----- RESID 102 (V): 2.517 -0.437 2.210 2.909 -1.948 0.047 RESID 103 (G): -0.436 ----- 1.696 0.588 ----- 0.313 RESID 104 (V): -0.152 -0.381 -1.004 1.779 0.070 -0.479 RESID 105 (D): -0.436 -0.282 0.889 -0.339 -1.495 0.213 RESID 106 (S): 3.197 -0.401 0.441 1.806 -1.769 0.079 RESID 107 (T): 0.957 0.305 -0.490 0.414 -1.936 0.355 RESID 108 (L): 1.098 -0.103 0.927 1.775 -0.304 0.102 RESID 109 (N): -1.518 -0.320 -0.360 1.034 0.286 0.044 RESID 110 (V): 0.853 0.164 2.536 -0.103 -0.173 0.359 RESID 111 (V): 3.471 -0.278 -0.065 2.900 -0.131 0.470 RESID 112 (Q): 1.693 -0.307 0.521 0.864 1.738 0.880 RESID 113 (D): 0.895 -0.202 0.570 0.984 0.283 0.724 RESID 114 (S): -1.609 -0.085 -0.476 0.615 -0.147 0.303 RESID 115 (V): -4.685 -0.269 0.349 1.796 0.059 -0.046 RESID 116 (G): -1.185 ----- 0.164 0.255 ----- 0.072 RESID 117 (Q): -1.999 0.003 -0.077 -0.129 0.847 -0.375 RESID 118 (Y): -2.114 -0.181 -2.402 -1.029 -0.546 -0.435 RESID 119 (V): -2.984 0.213 -2.457 -2.017 0.831 -0.634 DATA CS_STAT_INFO N RMS: 2.378 ppm Count: 117 Average Difference: 0.205 +/- 2.379 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 130 Average Difference: 0.118 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 1.089 ppm Count: 116 Average Difference: -0.089 +/- 1.090 ppm DATA CS_STAT_INFO CA RMS: 1.142 ppm Count: 118 Average Difference: -0.541 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 1.029 ppm Count: 103 Average Difference: -0.120 +/- 1.027 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 116 Average Difference: -0.123 +/- 0.522 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID -4 (S): CB 63.876 63.876 64.377 -0.501 RESID -2 (N): N 118.808 118.808 121.571 -2.763 RESID -2 (N): C 175.184 175.184 176.104 -0.920 RESID -2 (N): CA 53.399 53.399 53.808 -0.409 RESID -2 (N): H 8.307 8.307 8.706 -0.399 RESID 2 (T): N 116.876 116.876 121.339 -4.463 RESID 2 (T): HA 4.348 4.348 4.693 -0.345 RESID 2 (T): C 174.600 174.600 173.324 1.276 RESID 2 (T): CA 61.785 61.785 61.686 0.099 RESID 2 (T): CB 69.800 69.800 71.505 -1.705 RESID 2 (T): H 8.176 8.176 8.058 0.118 RESID 3 (S): N 117.968 117.968 118.811 -0.843 RESID 3 (S): C 174.732 174.732 174.185 0.547 RESID 3 (S): CA 58.585 58.585 57.810 0.775 RESID 3 (S): H 8.248 8.248 8.354 -0.106 RESID 5 (G): N 108.381 108.381 106.948 1.433 RESID 5 (G): C 173.728 173.728 174.296 -0.568 RESID 5 (G): CA 45.215 45.215 44.525 0.690 RESID 5 (G): H 8.134 8.134 8.161 -0.027 RESID 6 (Y): N 120.011 120.011 120.687 -0.676 RESID 6 (Y): HA 4.464 4.464 4.486 -0.021 RESID 6 (Y): C 176.232 176.232 176.481 -0.249 RESID 6 (Y): CA 58.175 58.175 58.114 0.062 RESID 6 (Y): CB 38.764 38.764 39.171 -0.407 RESID 6 (Y): H 8.096 8.096 8.406 -0.310 RESID 7 (G): N 110.530 110.530 112.558 -2.028 RESID 7 (G): C 173.772 173.772 173.047 0.725 RESID 7 (G): CA 45.222 45.222 44.534 0.688 RESID 7 (G): H 8.283 8.283 8.370 -0.087 RESID 8 (Y): N 120.132 120.132 121.650 -1.518 RESID 8 (Y): HA 4.483 4.483 4.710 -0.227 RESID 8 (Y): C 176.420 176.420 175.373 1.047 RESID 8 (Y): CA 58.334 58.334 58.247 0.087 RESID 8 (Y): CB 38.745 38.745 38.625 0.120 RESID 8 (Y): H 7.987 7.987 8.432 -0.445 RESID 9 (G): N 110.831 110.831 112.947 -2.116 RESID 9 (G): C 174.335 174.335 173.264 1.071 RESID 9 (G): CA 45.449 45.449 45.345 0.104 RESID 9 (G): H 8.400 8.400 8.521 -0.121 RESID 10 (T): N 113.216 113.216 115.212 -1.996 RESID 10 (T): HA 4.366 4.366 4.473 -0.107 RESID 10 (T): C 174.721 174.721 174.947 -0.226 RESID 10 (T): CA 61.829 61.829 62.424 -0.595 RESID 10 (T): CB 69.881 69.881 69.347 0.534 RESID 10 (T): H 8.012 8.012 8.092 -0.080 RESID 11 (S): N 117.904 117.904 120.682 -2.778 RESID 11 (S): HA 4.414 4.414 4.509 -0.095 RESID 11 (S): C 174.335 174.335 173.915 0.420 RESID 11 (S): CA 58.363 58.363 57.872 0.491 RESID 11 (S): CB 63.911 63.911 63.165 0.746 RESID 11 (S): H 8.342 8.342 8.710 -0.368 RESID 12 (A): N 126.003 126.003 124.684 1.319 RESID 12 (A): HA 4.238 4.238 4.329 -0.091 RESID 12 (A): C 177.468 177.468 177.474 -0.006 RESID 12 (A): CA 52.772 52.772 52.288 0.485 RESID 12 (A): CB 19.088 19.088 19.291 -0.203 RESID 12 (A): H 8.274 8.274 7.633 0.641 RESID 13 (A): N 122.954 122.954 125.818 -2.864 RESID 13 (A): HA 4.225 4.225 4.387 -0.162 RESID 13 (A): C 178.207 178.207 176.748 1.459 RESID 13 (A): CA 52.579 52.579 53.210 -0.631 RESID 13 (A): CB 19.291 19.291 19.504 -0.213 RESID 13 (A): H 8.121 8.121 8.765 -0.644 RESID 14 (A): N 123.733 123.733 121.054 2.679 RESID 14 (A): HA 4.257 4.257 4.469 -0.212 RESID 14 (A): C 178.227 178.227 176.342 1.885 RESID 14 (A): CA 52.749 52.749 52.461 0.288 RESID 14 (A): CB 19.276 19.276 19.928 -0.652 RESID 14 (A): H 8.262 8.262 7.729 0.533 RESID 15 (G): N 108.014 108.014 108.602 -0.588 RESID 15 (G): C 173.849 173.849 172.369 1.480 RESID 15 (G): CA 45.311 45.311 44.956 0.354 RESID 15 (G): H 8.239 8.239 8.286 -0.047 RESID 16 (A): N 123.529 123.529 122.030 1.499 RESID 16 (A): HA 4.298 4.298 5.296 -0.998 RESID 16 (A): C 178.108 178.108 177.778 0.330 RESID 16 (A): CA 52.711 52.711 50.792 1.919 RESID 16 (A): CB 19.316 19.316 20.875 -1.559 RESID 16 (A): H 8.102 8.102 8.066 0.036 RESID 17 (G): N 108.099 108.099 106.296 1.803 RESID 17 (G): C 174.081 174.081 173.525 0.556 RESID 17 (G): CA 45.235 45.235 46.218 -0.983 RESID 17 (G): H 8.356 8.356 8.804 -0.448 RESID 18 (V): N 119.220 119.220 118.436 0.784 RESID 18 (V): HA 4.067 4.067 4.105 -0.038 RESID 18 (V): C 175.946 175.946 175.409 0.537 RESID 18 (V): CA 62.283 62.283 61.526 0.756 RESID 18 (V): CB 32.764 32.764 32.639 0.125 RESID 18 (V): H 7.899 7.899 7.790 0.109 RESID 19 (A): N 127.804 127.804 122.053 5.751 RESID 19 (A): HA 4.287 4.287 3.827 0.460 RESID 19 (A): C 177.303 177.303 175.987 1.316 RESID 19 (A): CA 52.460 52.460 53.474 -1.014 RESID 19 (A): CB 19.299 19.299 17.803 1.496 RESID 19 (A): H 8.377 8.377 7.750 0.627 RESID 20 (A): N 123.602 123.602 120.704 2.898 RESID 20 (A): HA 4.279 4.279 4.698 -0.419 RESID 20 (A): C 178.086 178.086 177.606 0.480 RESID 20 (A): CA 52.752 52.752 51.091 1.661 RESID 20 (A): CB 19.315 19.315 20.654 -1.339 RESID 20 (A): H 8.261 8.261 7.942 0.319 RESID 21 (G): N 108.033 108.033 114.792 -6.759 RESID 21 (G): C 174.213 174.213 174.949 -0.736 RESID 21 (G): CA 45.291 45.291 46.645 -1.354 RESID 21 (G): H 8.323 8.323 9.043 -0.720 RESID 22 (S): N 115.596 115.596 119.063 -3.467 RESID 22 (S): HA 4.369 4.369 4.664 -0.295 RESID 22 (S): C 175.328 175.328 172.716 2.612 RESID 22 (S): CA 58.686 58.686 57.148 1.538 RESID 22 (S): CB 63.915 63.915 63.730 0.185 RESID 22 (S): H 8.118 8.118 8.177 -0.059 RESID 23 (Y): N 121.490 121.490 120.668 0.822 RESID 23 (Y): HA 4.769 4.769 4.561 0.208 RESID 23 (Y): C 175.890 175.890 174.145 1.745 RESID 23 (Y): CA 57.724 57.724 55.901 1.823 RESID 23 (Y): CB 37.863 37.863 36.800 1.062 RESID 23 (Y): H 8.620 8.620 7.333 1.287 RESID 24 (A): N 121.940 121.940 126.968 -5.028 RESID 24 (A): HA 3.881 3.881 4.648 -0.767 RESID 24 (A): C 179.366 179.366 177.943 1.423 RESID 24 (A): CA 55.393 55.393 51.560 3.833 RESID 24 (A): CB 18.540 18.540 20.142 -1.602 RESID 24 (A): H 8.127 8.127 8.324 -0.197 RESID 25 (G): N 106.527 106.527 108.133 -1.606 RESID 25 (G): C 175.074 175.074 175.291 -0.217 RESID 25 (G): CA 47.197 47.197 46.477 0.720 RESID 25 (G): H 8.647 8.647 8.297 0.350 RESID 26 (A): N 122.752 122.752 124.574 -1.822 RESID 26 (A): HA 4.027 4.027 4.119 -0.092 RESID 26 (A): C 177.490 177.490 179.904 -2.414 RESID 26 (A): CA 54.536 54.536 54.947 -0.410 RESID 26 (A): CB 18.976 18.976 18.373 0.603 RESID 26 (A): H 7.552 7.552 7.953 -0.401 RESID 27 (V): N 113.110 113.110 115.829 -2.719 RESID 27 (V): HA 3.461 3.461 3.695 -0.234 RESID 27 (V): C 179.366 179.366 177.226 2.140 RESID 27 (V): CA 65.563 65.563 65.244 0.319 RESID 27 (V): CB 32.095 32.095 30.856 1.239 RESID 27 (V): H 7.283 7.283 8.124 -0.841 RESID 28 (N): N 119.671 119.671 117.407 2.264 RESID 28 (N): HA 4.355 4.355 4.565 -0.210 RESID 28 (N): C 177.667 177.667 176.885 0.782 RESID 28 (N): CA 56.091 56.091 55.361 0.730 RESID 28 (N): CB 38.320 38.320 38.001 0.319 RESID 28 (N): H 8.374 8.374 7.897 0.477 RESID 29 (R): N 116.957 116.957 118.177 -1.220 RESID 29 (R): HA 4.118 4.118 4.341 -0.223 RESID 29 (R): C 177.457 177.457 177.920 -0.463 RESID 29 (R): CA 58.695 58.695 56.870 1.825 RESID 29 (R): CB 30.137 30.137 30.437 -0.300 RESID 29 (R): H 7.860 7.860 7.389 0.471 RESID 30 (L): N 121.060 121.060 119.994 1.066 RESID 30 (L): HA 3.954 3.954 4.160 -0.206 RESID 30 (L): C 174.975 174.975 177.231 -2.256 RESID 30 (L): CA 57.222 57.222 56.728 0.494 RESID 30 (L): CB 40.958 40.958 41.984 -1.026 RESID 30 (L): H 7.524 7.524 7.879 -0.355 RESID 31 (S): N 106.764 106.764 112.535 -5.771 RESID 31 (S): HA 4.523 4.523 4.488 0.035 RESID 31 (S): C 174.666 174.666 174.140 0.526 RESID 31 (S): CA 57.680 57.680 59.096 -1.416 RESID 31 (S): CB 63.290 63.290 62.840 0.451 RESID 31 (S): H 7.046 7.046 8.064 -1.018 RESID 32 (S): N 117.235 117.235 117.627 -0.392 RESID 32 (S): HA 4.383 4.383 4.653 -0.270 RESID 32 (S): C 174.677 174.677 174.853 -0.176 RESID 32 (S): CA 58.027 58.027 57.675 0.352 RESID 32 (S): CB 66.069 66.069 64.743 1.326 RESID 32 (S): H 7.721 7.721 7.296 0.425 RESID 33 (A): N 126.048 126.048 124.692 1.356 RESID 33 (A): HA 4.098 4.098 4.082 0.016 RESID 33 (A): C 180.822 180.822 179.388 1.434 RESID 33 (A): CA 54.741 54.741 54.552 0.189 RESID 33 (A): CB 18.029 18.029 18.863 -0.834 RESID 33 (A): H 8.980 8.980 8.691 0.289 RESID 34 (E): N 117.978 117.978 120.032 -2.054 RESID 34 (E): HA 3.935 3.935 3.868 0.067 RESID 34 (E): C 178.560 178.560 178.782 -0.222 RESID 34 (E): CA 60.374 60.374 59.225 1.149 RESID 34 (E): CB 28.813 28.813 29.099 -0.286 RESID 34 (E): H 8.993 8.993 8.182 0.811 RESID 35 (A): N 123.748 123.748 121.607 2.141 RESID 35 (A): HA 4.051 4.051 4.235 -0.184 RESID 35 (A): C 179.101 179.101 179.465 -0.364 RESID 35 (A): CA 55.419 55.419 54.936 0.483 RESID 35 (A): CB 19.284 19.284 18.325 0.959 RESID 35 (A): H 7.443 7.443 8.264 -0.821 RESID 36 (A): N 118.503 118.503 120.072 -1.569 RESID 36 (A): HA 3.755 3.755 3.962 -0.207 RESID 36 (A): C 180.745 180.745 179.741 1.004 RESID 36 (A): CA 55.541 55.541 54.973 0.568 RESID 36 (A): CB 17.026 17.026 17.920 -0.894 RESID 36 (A): H 7.484 7.484 7.737 -0.253 RESID 37 (S): N 114.688 114.688 112.762 1.926 RESID 37 (S): HA 4.170 4.170 4.323 -0.153 RESID 37 (S): C 177.214 177.214 176.018 1.196 RESID 37 (S): CA 61.628 61.628 61.241 0.387 RESID 37 (S): CB 62.653 62.653 63.081 -0.428 RESID 37 (S): H 8.178 8.178 8.063 0.115 RESID 38 (R): N 123.817 123.817 121.578 2.239 RESID 38 (R): HA 4.004 4.004 4.159 -0.155 RESID 38 (R): C 179.564 179.564 178.799 0.765 RESID 38 (R): CA 60.657 60.657 58.967 1.690 RESID 38 (R): CB 31.813 31.813 30.505 1.308 RESID 38 (R): H 7.882 7.882 7.483 0.399 RESID 39 (V): N 120.446 120.446 120.124 0.322 RESID 39 (V): HA 3.329 3.329 3.540 -0.211 RESID 39 (V): C 178.505 178.505 177.508 0.997 RESID 39 (V): CA 68.194 68.194 66.849 1.345 RESID 39 (V): CB 31.570 31.570 31.571 -0.001 RESID 39 (V): H 8.543 8.543 8.469 0.074 RESID 40 (S): N 114.009 114.009 114.283 -0.274 RESID 40 (S): HA 4.080 4.080 4.020 0.060 RESID 40 (S): C 176.340 176.340 176.347 -0.007 RESID 40 (S): CA 62.940 62.940 61.826 1.114 RESID 40 (S): CB 62.953 62.953 62.620 0.333 RESID 40 (S): H 8.602 8.602 7.988 0.614 RESID 41 (S): N 114.648 114.648 115.985 -1.337 RESID 41 (S): HA 4.333 4.333 4.485 -0.152 RESID 41 (S): C 174.390 174.390 175.255 -0.865 RESID 41 (S): CA 60.828 60.828 60.289 0.539 RESID 41 (S): CB 63.563 63.563 63.370 0.193 RESID 41 (S): H 8.003 8.003 7.593 0.410 RESID 42 (N): N 117.849 117.849 119.884 -2.035 RESID 42 (N): HA 4.964 4.964 4.884 0.080 RESID 42 (N): C 174.677 174.677 176.804 -2.127 RESID 42 (N): CA 55.363 55.363 54.635 0.728 RESID 42 (N): CB 42.266 42.266 39.840 2.425 RESID 42 (N): H 7.600 7.600 7.697 -0.097 RESID 43 (I): N 116.952 116.952 118.111 -1.159 RESID 43 (I): HA 3.671 3.671 3.751 -0.080 RESID 43 (I): C 176.773 176.773 177.111 -0.338 RESID 43 (I): CA 65.227 65.227 65.096 0.131 RESID 43 (I): CB 37.410 37.410 37.203 0.207 RESID 43 (I): H 7.336 7.336 8.545 -1.209 RESID 44 (A): N 122.396 122.396 121.513 0.883 RESID 44 (A): HA 4.036 4.036 3.962 0.074 RESID 44 (A): C 180.304 180.304 178.599 1.705 RESID 44 (A): CA 55.388 55.388 54.580 0.808 RESID 44 (A): CB 17.488 17.488 18.119 -0.630 RESID 44 (A): H 8.617 8.617 8.405 0.212 RESID 45 (A): N 120.804 120.804 121.586 -0.782 RESID 45 (A): HA 4.053 4.053 4.184 -0.131 RESID 45 (A): C 180.591 180.591 179.445 1.146 RESID 45 (A): CA 54.752 54.752 54.736 0.016 RESID 45 (A): CB 18.617 18.617 18.664 -0.047 RESID 45 (A): H 7.913 7.913 7.566 0.347 RESID 46 (I): N 117.637 117.637 118.783 -1.146 RESID 46 (I): HA 3.628 3.628 3.809 -0.181 RESID 46 (I): C 177.612 177.612 178.018 -0.406 RESID 46 (I): CA 63.279 63.279 64.604 -1.325 RESID 46 (I): CB 37.660 37.660 37.784 -0.124 RESID 46 (I): H 7.313 7.313 7.613 -0.300 RESID 47 (A): N 121.493 121.493 121.253 0.240 RESID 47 (A): HA 3.944 3.944 4.164 -0.220 RESID 47 (A): C 178.538 178.538 178.577 -0.039 RESID 47 (A): CA 55.387 55.387 54.645 0.742 RESID 47 (A): CB 18.979 18.979 18.764 0.215 RESID 47 (A): H 8.413 8.413 8.434 -0.021 RESID 48 (S): N 109.024 109.024 113.748 -4.724 RESID 48 (S): HA 4.352 4.352 4.504 -0.152 RESID 48 (S): C 176.056 176.056 176.441 -0.385 RESID 48 (S): CA 59.977 59.977 60.238 -0.261 RESID 48 (S): CB 63.838 63.838 63.935 -0.097 RESID 48 (S): H 8.030 8.030 7.626 0.404 RESID 49 (G): N 108.121 108.121 105.817 2.304 RESID 49 (G): C 174.820 174.820 174.940 -0.120 RESID 49 (G): CA 45.193 45.193 44.705 0.488 RESID 49 (G): H 8.048 8.048 8.468 -0.420 RESID 50 (G): N 111.955 111.955 109.352 2.603 RESID 50 (G): C 174.975 174.975 173.868 1.107 RESID 50 (G): CA 46.182 46.182 46.052 0.130 RESID 50 (G): H 8.409 8.409 7.708 0.701 RESID 51 (A): N 126.247 126.247 123.708 2.539 RESID 51 (A): HA 3.819 3.819 4.511 -0.692 RESID 51 (A): C 179.697 179.697 179.725 -0.028 RESID 51 (A): CA 55.060 55.060 53.513 1.547 RESID 51 (A): CB 18.279 18.279 19.733 -1.454 RESID 51 (A): H 9.119 9.119 7.728 1.391 RESID 52 (S): N 111.975 111.975 116.821 -4.846 RESID 52 (S): HA 4.222 4.222 4.237 -0.015 RESID 52 (S): C 174.983 174.983 175.036 -0.053 RESID 52 (S): CA 60.814 60.814 60.833 -0.019 RESID 52 (S): CB 62.977 62.977 62.952 0.025 RESID 52 (S): H 8.231 8.231 8.669 -0.438 RESID 53 (A): N 122.484 122.484 121.611 0.873 RESID 53 (A): HA 4.402 4.402 4.359 0.043 RESID 53 (A): C 177.391 177.391 178.174 -0.783 RESID 53 (A): CA 52.127 52.127 52.669 -0.542 RESID 53 (A): CB 19.946 19.946 18.964 0.982 RESID 53 (A): H 7.602 7.602 8.014 -0.412 RESID 54 (L): N 117.414 117.414 120.625 -3.211 RESID 54 (L): HA 3.879 3.879 4.092 -0.213 RESID 54 (L): C 174.434 174.434 176.152 -1.718 RESID 54 (L): CA 60.315 60.315 60.523 -0.208 RESID 54 (L): CB 39.620 39.620 39.577 0.043 RESID 54 (L): H 7.408 7.408 7.651 -0.243 RESID 55 (P): HA 4.191 4.191 4.327 -0.136 RESID 55 (P): CA 66.934 66.934 65.491 1.443 RESID 55 (P): CB 31.050 31.050 30.977 0.073 RESID 56 (S): N 113.559 113.559 114.197 -0.638 RESID 56 (S): HA 4.234 4.234 4.432 -0.198 RESID 56 (S): C 176.552 176.552 176.393 0.159 RESID 56 (S): CA 61.233 61.233 61.186 0.047 RESID 56 (S): CB 62.733 62.733 63.169 -0.436 RESID 56 (S): H 7.834 7.834 7.456 0.378 RESID 57 (V): N 123.292 123.292 123.500 -0.208 RESID 57 (V): HA 3.743 3.743 4.040 -0.297 RESID 57 (V): C 178.042 178.042 178.165 -0.123 RESID 57 (V): CA 66.460 66.460 65.594 0.866 RESID 57 (V): CB 31.768 31.768 31.634 0.134 RESID 57 (V): H 8.263 8.263 8.022 0.241 RESID 58 (I): N 118.510 118.510 119.821 -1.311 RESID 58 (I): HA 3.684 3.684 3.675 0.009 RESID 58 (I): C 176.221 176.221 178.041 -1.820 RESID 58 (I): CA 65.082 65.082 66.197 -1.115 RESID 58 (I): CB 37.349 37.349 37.570 -0.221 RESID 58 (I): H 8.873 8.873 8.674 0.199 RESID 59 (S): N 114.238 114.238 113.722 0.516 RESID 59 (S): HA 4.305 4.305 4.565 -0.260 RESID 59 (S): C 177.534 177.534 176.573 0.961 RESID 59 (S): CA 61.586 61.586 60.825 0.761 RESID 59 (S): CB 62.951 62.951 62.799 0.152 RESID 59 (S): H 7.388 7.388 8.399 -1.011 RESID 60 (N): N 120.810 120.810 120.672 0.138 RESID 60 (N): HA 4.360 4.360 4.633 -0.273 RESID 60 (N): C 178.616 178.616 177.919 0.697 RESID 60 (N): CA 56.715 56.715 55.757 0.958 RESID 60 (N): CB 38.996 38.996 38.741 0.255 RESID 60 (N): H 8.147 8.147 7.506 0.641 RESID 61 (I): N 121.116 121.116 120.713 0.403 RESID 61 (I): HA 3.521 3.521 3.661 -0.140 RESID 61 (I): C 176.972 176.972 177.500 -0.528 RESID 61 (I): CA 66.562 66.562 65.296 1.266 RESID 61 (I): CB 39.006 39.006 38.006 1.000 RESID 61 (I): H 8.642 8.642 8.256 0.386 RESID 62 (Y): N 119.953 119.953 119.955 -0.002 RESID 62 (Y): HA 3.623 3.623 3.961 -0.338 RESID 62 (Y): C 176.828 176.828 177.374 -0.546 RESID 62 (Y): CA 63.083 63.083 61.466 1.617 RESID 62 (Y): CB 38.975 38.975 38.172 0.803 RESID 62 (Y): H 9.192 9.192 7.903 1.289 RESID 63 (S): N 111.464 111.464 113.695 -2.231 RESID 63 (S): HA 4.035 4.035 4.226 -0.191 RESID 63 (S): C 177.325 177.325 176.967 0.358 RESID 63 (S): CA 62.027 62.027 60.883 1.144 RESID 63 (S): CB 62.565 62.565 62.544 0.021 RESID 63 (S): H 8.320 8.320 7.932 0.388 RESID 64 (G): N 110.383 110.383 109.639 0.744 RESID 64 (G): C 175.581 175.581 175.638 -0.057 RESID 64 (G): CA 47.314 47.314 46.386 0.928 RESID 64 (G): H 7.724 7.724 7.619 0.105 RESID 65 (V): N 124.665 124.665 122.762 1.903 RESID 65 (V): HA 3.244 3.244 3.540 -0.296 RESID 65 (V): C 180.072 180.072 177.962 2.110 RESID 65 (V): CA 67.004 67.004 65.877 1.127 RESID 65 (V): CB 31.708 31.708 31.785 -0.077 RESID 65 (V): H 8.584 8.584 7.576 1.008 RESID 66 (V): N 120.803 120.803 117.440 3.363 RESID 66 (V): HA 3.723 3.723 3.534 0.189 RESID 66 (V): C 179.829 179.829 177.065 2.764 RESID 66 (V): CA 66.215 66.215 65.366 0.849 RESID 66 (V): CB 31.755 31.755 31.354 0.401 RESID 66 (V): H 8.305 8.305 7.521 0.784 RESID 67 (A): N 123.266 123.266 120.536 2.730 RESID 67 (A): HA 4.164 4.164 4.134 0.030 RESID 67 (A): C 178.560 178.560 178.830 -0.270 RESID 67 (A): CA 54.424 54.424 54.277 0.147 RESID 67 (A): CB 18.011 18.011 18.326 -0.315 RESID 67 (A): H 7.979 7.979 7.566 0.413 RESID 68 (S): N 112.669 112.669 114.304 -1.635 RESID 68 (S): HA 4.436 4.436 4.337 0.099 RESID 68 (S): C 174.555 174.555 175.272 -0.717 RESID 68 (S): CA 59.634 59.634 59.835 -0.201 RESID 68 (S): CB 63.943 63.943 63.789 0.154 RESID 68 (S): H 7.674 7.674 7.693 -0.019 RESID 69 (G): N 109.146 109.146 109.290 -0.144 RESID 69 (G): C 173.904 173.904 173.934 -0.030 RESID 69 (G): CA 45.231 45.231 44.703 0.528 RESID 69 (G): H 7.939 7.939 7.493 0.446 RESID 70 (V): N 119.926 119.926 118.588 1.338 RESID 70 (V): HA 3.910 3.910 4.218 -0.308 RESID 70 (V): C 174.997 174.997 175.473 -0.476 RESID 70 (V): CA 62.284 62.284 60.958 1.326 RESID 70 (V): CB 32.424 32.424 33.374 -0.950 RESID 70 (V): H 6.723 6.723 7.407 -0.684 RESID 71 (S): N 120.581 120.581 118.579 2.002 RESID 71 (S): HA 4.386 4.386 4.362 0.024 RESID 71 (S): C 175.559 175.559 175.200 0.359 RESID 71 (S): CA 58.441 58.441 58.832 -0.391 RESID 71 (S): CB 64.632 64.632 64.094 0.538 RESID 71 (S): H 8.577 8.577 8.631 -0.054 RESID 72 (S): N 117.898 117.898 118.128 -0.230 RESID 72 (S): HA 4.083 4.083 3.992 0.091 RESID 72 (S): C 176.255 176.255 176.430 -0.175 RESID 72 (S): CA 61.586 61.586 62.204 -0.618 RESID 72 (S): CB 62.622 62.622 63.359 -0.737 RESID 72 (S): H 8.889 8.889 8.911 -0.022 RESID 73 (N): N 118.976 118.976 117.075 1.901 RESID 73 (N): HA 4.657 4.657 4.425 0.232 RESID 73 (N): C 176.506 176.506 177.167 -0.661 RESID 73 (N): CA 56.061 56.061 55.548 0.513 RESID 73 (N): CB 38.000 38.000 38.112 -0.112 RESID 73 (N): H 8.519 8.519 8.725 -0.206 RESID 74 (E): N 118.543 118.543 118.505 0.038 RESID 74 (E): HA 4.110 4.110 4.004 0.106 RESID 74 (E): C 176.994 176.994 177.883 -0.889 RESID 74 (E): CA 58.026 58.026 58.434 -0.407 RESID 74 (E): CB 31.363 31.363 29.309 2.054 RESID 74 (E): H 7.768 7.768 8.295 -0.527 RESID 75 (A): N 121.901 121.901 123.744 -1.843 RESID 75 (A): HA 3.690 3.690 3.897 -0.207 RESID 75 (A): C 178.318 178.318 178.942 -0.624 RESID 75 (A): CA 55.228 55.228 55.336 -0.108 RESID 75 (A): CB 18.641 18.641 18.236 0.405 RESID 75 (A): H 8.069 8.069 8.341 -0.272 RESID 76 (L): N 117.360 117.360 119.555 -2.195 RESID 76 (L): HA 4.110 4.110 4.238 -0.128 RESID 76 (L): C 177.854 177.854 178.576 -0.722 RESID 76 (L): CA 58.014 58.014 57.692 0.322 RESID 76 (L): CB 40.768 40.768 42.135 -1.367 RESID 76 (L): H 8.121 8.121 7.400 0.721 RESID 77 (I): N 116.714 116.714 119.669 -2.955 RESID 77 (I): HA 3.452 3.452 3.609 -0.157 RESID 77 (I): C 176.883 176.883 177.883 -1.000 RESID 77 (I): CA 64.258 64.258 64.945 -0.687 RESID 77 (I): CB 36.742 36.742 36.730 0.012 RESID 77 (I): H 7.607 7.607 7.664 -0.057 RESID 78 (Q): N 119.338 119.338 119.556 -0.218 RESID 78 (Q): HA 3.632 3.632 3.851 -0.219 RESID 78 (Q): C 177.521 177.521 178.186 -0.665 RESID 78 (Q): CA 60.320 60.320 59.493 0.827 RESID 78 (Q): CB 28.175 28.175 28.547 -0.371 RESID 78 (Q): H 8.119 8.119 8.498 -0.379 RESID 79 (A): N 119.218 119.218 122.236 -3.018 RESID 79 (A): HA 3.872 3.872 3.977 -0.105 RESID 79 (A): C 179.311 179.311 179.835 -0.524 RESID 79 (A): CA 54.825 54.825 55.172 -0.347 RESID 79 (A): CB 17.819 17.819 18.280 -0.461 RESID 79 (A): H 8.639 8.639 7.499 1.140 RESID 80 (L): N 116.262 116.262 118.761 -2.499 RESID 80 (L): HA 3.899 3.899 3.969 -0.070 RESID 80 (L): C 178.914 178.914 179.360 -0.446 RESID 80 (L): CA 58.011 58.011 57.589 0.422 RESID 80 (L): CB 41.615 41.615 41.768 -0.153 RESID 80 (L): H 8.450 8.450 7.799 0.651 RESID 81 (L): N 118.995 118.995 120.313 -1.318 RESID 81 (L): HA 3.972 3.972 3.920 0.052 RESID 81 (L): C 180.127 180.127 179.216 0.911 RESID 81 (L): CA 57.983 57.983 58.620 -0.637 RESID 81 (L): CB 42.543 42.543 41.029 1.514 RESID 81 (L): H 8.151 8.151 8.730 -0.579 RESID 82 (E): N 124.890 124.890 119.901 4.989 RESID 82 (E): HA 3.633 3.633 3.998 -0.365 RESID 82 (E): C 178.505 178.505 179.370 -0.865 RESID 82 (E): CA 61.300 61.300 59.292 2.008 RESID 82 (E): CB 29.779 29.779 29.572 0.207 RESID 82 (E): H 8.659 8.659 8.453 0.206 RESID 83 (L): N 121.487 121.487 121.073 0.414 RESID 83 (L): HA 3.820 3.820 4.096 -0.276 RESID 83 (L): C 178.163 178.163 178.947 -0.784 RESID 83 (L): CA 58.155 58.155 57.880 0.275 RESID 83 (L): CB 41.634 41.634 41.360 0.274 RESID 83 (L): H 8.658 8.658 8.044 0.614 RESID 84 (L): N 118.904 118.904 116.333 2.571 RESID 84 (L): HA 3.786 3.786 4.171 -0.385 RESID 84 (L): C 178.064 178.064 178.197 -0.133 RESID 84 (L): CA 58.663 58.663 56.578 2.085 RESID 84 (L): CB 42.205 42.205 40.500 1.705 RESID 84 (L): H 8.803 8.803 8.453 0.350 RESID 85 (S): N 114.347 114.347 113.693 0.654 RESID 85 (S): HA 4.211 4.211 4.545 -0.334 RESID 85 (S): C 174.633 174.633 174.895 -0.262 RESID 85 (S): CA 62.957 62.957 60.493 2.464 RESID 85 (S): CB 62.947 62.947 63.925 -0.978 RESID 85 (S): H 7.879 7.879 7.443 0.436 RESID 86 (A): N 124.206 124.206 125.682 -1.476 RESID 86 (A): HA 3.770 3.770 4.132 -0.362 RESID 86 (A): C 178.538 178.538 178.889 -0.351 RESID 86 (A): CA 55.366 55.366 55.149 0.217 RESID 86 (A): CB 17.344 17.344 18.484 -1.140 RESID 86 (A): H 8.199 8.199 7.552 0.647 RESID 87 (L): N 116.463 116.463 115.593 0.870 RESID 87 (L): HA 3.821 3.821 4.202 -0.381 RESID 87 (L): C 178.709 178.709 178.243 0.466 RESID 87 (L): CA 58.354 58.354 57.985 0.369 RESID 87 (L): CB 42.594 42.594 40.569 2.025 RESID 87 (L): H 8.140 8.140 7.641 0.499 RESID 88 (V): N 118.854 118.854 118.279 0.575 RESID 88 (V): HA 3.403 3.403 3.836 -0.433 RESID 88 (V): C 177.766 177.766 177.465 0.301 RESID 88 (V): CA 66.665 66.665 65.096 1.569 RESID 88 (V): CB 31.447 31.447 31.049 0.398 RESID 88 (V): H 8.716 8.716 7.896 0.820 RESID 89 (H): N 121.227 121.227 119.662 1.565 RESID 89 (H): HA 4.039 4.039 4.364 -0.325 RESID 89 (H): C 178.880 178.880 177.018 1.862 RESID 89 (H): CA 61.322 61.322 60.074 1.248 RESID 89 (H): CB 31.748 31.748 30.240 1.508 RESID 89 (H): H 8.664 8.664 7.501 1.163 RESID 90 (V): N 118.094 118.094 117.888 0.206 RESID 90 (V): HA 3.567 3.567 3.920 -0.353 RESID 90 (V): C 177.733 177.733 177.516 0.217 RESID 90 (V): CA 66.830 66.830 65.507 1.323 RESID 90 (V): CB 31.600 31.600 31.319 0.281 RESID 90 (V): H 7.994 7.994 7.796 0.198 RESID 91 (L): N 119.672 119.672 120.035 -0.363 RESID 91 (L): HA 3.832 3.832 4.081 -0.249 RESID 91 (L): C 178.869 178.869 178.960 -0.091 RESID 91 (L): CA 57.758 57.758 57.631 0.127 RESID 91 (L): CB 41.939 41.939 40.132 1.807 RESID 91 (L): H 8.393 8.393 7.980 0.413 RESID 92 (S): N 113.554 113.554 113.537 0.017 RESID 92 (S): HA 4.297 4.297 4.219 0.078 RESID 92 (S): C 174.500 174.500 175.801 -1.301 RESID 92 (S): CA 61.410 61.410 60.844 0.566 RESID 92 (S): CB 63.254 63.254 63.106 0.148 RESID 92 (S): H 7.900 7.900 7.664 0.236 RESID 93 (S): N 115.055 115.055 115.556 -0.501 RESID 93 (S): HA 4.704 4.704 4.555 0.149 RESID 93 (S): C 173.044 173.044 175.471 -2.427 RESID 93 (S): CA 57.967 57.967 58.954 -0.987 RESID 93 (S): CB 64.574 64.574 63.810 0.764 RESID 93 (S): H 7.420 7.420 7.541 -0.121 RESID 94 (A): N 124.504 124.504 125.044 -0.540 RESID 94 (A): HA 4.629 4.629 4.242 0.387 RESID 94 (A): C 176.199 176.199 177.586 -1.387 RESID 94 (A): CA 51.469 51.469 53.906 -2.437 RESID 94 (A): CB 21.620 21.620 18.807 2.813 RESID 94 (A): H 7.476 7.476 7.486 -0.010 RESID 95 (S): N 115.739 115.739 111.699 4.040 RESID 95 (S): HA 4.758 4.758 4.101 0.657 RESID 95 (S): C 174.136 174.136 174.447 -0.311 RESID 95 (S): CA 57.343 57.343 58.775 -1.432 RESID 95 (S): CB 63.303 63.303 60.775 2.528 RESID 95 (S): H 8.483 8.483 7.877 0.606 RESID 96 (I): N 128.288 128.288 120.872 7.416 RESID 96 (I): HA 3.993 3.993 3.957 0.036 RESID 96 (I): C 175.868 175.868 177.242 -1.374 RESID 96 (I): CA 61.362 61.362 62.390 -1.028 RESID 96 (I): CB 38.613 38.613 38.855 -0.242 RESID 96 (I): H 8.869 8.869 8.229 0.640 RESID 97 (G): N 115.495 115.495 116.367 -0.872 RESID 97 (G): C 173.022 173.022 173.781 -0.759 RESID 97 (G): CA 44.870 44.870 45.091 -0.221 RESID 97 (G): H 8.272 8.272 8.544 -0.272 RESID 98 (N): N 120.819 120.819 119.782 1.037 RESID 98 (N): HA 4.648 4.648 4.897 -0.249 RESID 98 (N): C 174.809 174.809 174.424 0.385 RESID 98 (N): CA 53.426 53.426 52.668 0.758 RESID 98 (N): CB 38.665 38.665 39.511 -0.846 RESID 98 (N): H 8.420 8.420 8.362 0.058 RESID 99 (V): N 122.960 122.960 124.439 -1.479 RESID 99 (V): HA 4.174 4.174 4.277 -0.103 RESID 99 (V): C 174.500 174.500 175.490 -0.990 RESID 99 (V): CA 61.368 61.368 61.908 -0.540 RESID 99 (V): CB 33.406 33.406 32.959 0.447 RESID 99 (V): H 8.292 8.292 8.410 -0.118 RESID 100 (S): N 120.723 120.723 119.350 1.373 RESID 100 (S): HA 4.756 4.756 4.726 0.030 RESID 100 (S): C 174.235 174.235 175.376 -1.141 RESID 100 (S): CA 56.687 56.687 57.633 -0.946 RESID 100 (S): CB 64.904 64.904 64.308 0.596 RESID 100 (S): H 8.644 8.644 8.578 0.066 RESID 101 (S): N 117.236 117.236 123.335 -6.099 RESID 101 (S): HA 4.130 4.130 4.465 -0.335 RESID 101 (S): CA 59.000 59.000 57.889 1.111 RESID 101 (S): CB 63.104 63.104 62.693 0.411 RESID 102 (V): N 124.874 124.874 121.557 3.317 RESID 102 (V): HA 3.821 3.821 4.157 -0.336 RESID 102 (V): C 177.545 177.545 175.776 1.769 RESID 102 (V): CA 64.582 64.582 61.787 2.795 RESID 102 (V): CB 31.480 31.480 32.357 -0.877 RESID 102 (V): H 8.090 8.090 7.516 0.574 RESID 103 (G): N 114.589 114.589 115.584 -0.995 RESID 103 (G): C 176.387 176.387 175.273 1.114 RESID 103 (G): CA 45.686 45.686 45.041 0.645 RESID 103 (G): H 9.051 9.051 8.603 0.448 RESID 104 (V): N 121.976 121.976 120.299 1.677 RESID 104 (V): HA 3.348 3.348 3.687 -0.339 RESID 104 (V): C 176.045 176.045 177.168 -1.123 RESID 104 (V): CA 65.889 65.889 65.202 0.687 RESID 104 (V): CB 31.265 31.265 31.336 -0.071 RESID 104 (V): H 7.753 7.753 7.977 -0.224 RESID 105 (D): N 117.868 117.868 118.094 -0.226 RESID 105 (D): HA 4.151 4.151 4.347 -0.196 RESID 105 (D): C 178.406 178.406 178.302 0.104 RESID 105 (D): CA 56.710 56.710 57.350 -0.640 RESID 105 (D): CB 38.652 38.652 40.682 -2.030 RESID 105 (D): H 8.719 8.719 8.693 0.026 RESID 106 (S): N 117.500 117.500 114.268 3.232 RESID 106 (S): HA 4.306 4.306 4.319 -0.013 RESID 106 (S): C 176.784 176.784 176.470 0.314 RESID 106 (S): CA 61.523 61.523 61.051 0.472 RESID 106 (S): CB 62.480 62.480 63.100 -0.620 RESID 106 (S): H 7.685 7.685 7.710 -0.025 RESID 107 (T): N 121.741 121.741 119.916 1.825 RESID 107 (T): HA 4.373 4.373 4.024 0.349 RESID 107 (T): C 176.227 176.227 177.104 -0.877 RESID 107 (T): CA 66.648 66.648 66.377 0.271 RESID 107 (T): CB 66.884 66.884 68.825 -1.941 RESID 107 (T): H 8.024 8.024 7.543 0.481 RESID 108 (L): N 122.175 122.175 121.126 1.049 RESID 108 (L): HA 3.916 3.916 4.000 -0.084 RESID 108 (L): C 178.560 178.560 178.060 0.500 RESID 108 (L): CA 59.169 59.169 57.898 1.272 RESID 108 (L): CB 41.029 41.029 41.507 -0.478 RESID 108 (L): H 8.475 8.475 8.289 0.186 RESID 109 (N): N 116.499 116.499 116.589 -0.090 RESID 109 (N): HA 4.486 4.486 4.685 -0.199 RESID 109 (N): C 177.181 177.181 177.386 -0.205 RESID 109 (N): CA 56.499 56.499 55.581 0.918 RESID 109 (N): CB 38.985 38.985 38.589 0.397 RESID 109 (N): H 7.567 7.567 7.481 0.086 RESID 110 (V): N 121.382 121.382 120.152 1.230 RESID 110 (V): HA 3.877 3.877 3.819 0.058 RESID 110 (V): C 180.116 180.116 178.156 1.960 RESID 110 (V): CA 66.236 66.236 66.015 0.221 RESID 110 (V): CB 31.560 31.560 31.215 0.345 RESID 110 (V): H 7.978 7.978 7.680 0.298 RESID 111 (V): N 123.748 123.748 120.931 2.817 RESID 111 (V): HA 3.358 3.358 3.915 -0.557 RESID 111 (V): C 177.424 177.424 177.887 -0.463 RESID 111 (V): CA 68.182 68.182 64.888 3.294 RESID 111 (V): CB 31.106 31.106 31.373 -0.268 RESID 111 (V): H 8.228 8.228 7.453 0.775 RESID 112 (Q): N 120.331 120.331 118.747 1.584 RESID 112 (Q): HA 3.598 3.598 3.933 -0.335 RESID 112 (Q): C 178.329 178.329 178.166 0.163 RESID 112 (Q): CA 60.309 60.309 59.481 0.828 RESID 112 (Q): CB 30.141 30.141 28.232 1.909 RESID 112 (Q): H 8.719 8.719 7.684 1.035 RESID 113 (D): N 117.931 117.931 116.875 1.056 RESID 113 (D): HA 4.350 4.350 4.452 -0.102 RESID 113 (D): C 178.406 178.406 177.348 1.058 RESID 113 (D): CA 57.029 57.029 56.855 0.174 RESID 113 (D): CB 41.294 41.294 40.788 0.506 RESID 113 (D): H 8.410 8.410 8.023 0.387 RESID 114 (S): N 113.798 113.798 113.525 0.273 RESID 114 (S): HA 4.310 4.310 4.379 -0.069 RESID 114 (S): C 175.416 175.416 175.783 -0.367 RESID 114 (S): CA 61.981 61.981 60.480 1.501 RESID 114 (S): CB 63.618 63.618 64.102 -0.484 RESID 114 (S): H 7.973 7.973 7.312 0.661 RESID 115 (V): N 115.306 115.306 121.327 -6.021 RESID 115 (V): HA 4.207 4.207 4.449 -0.242 RESID 115 (V): C 177.325 177.325 177.008 0.317 RESID 115 (V): CA 63.264 63.264 61.902 1.362 RESID 115 (V): CB 32.367 32.367 32.381 -0.014 RESID 115 (V): H 8.090 8.090 7.972 0.118 RESID 116 (G): N 107.952 107.952 109.678 -1.726 RESID 116 (G): C 175.129 175.129 174.958 0.171 RESID 116 (G): CA 47.830 47.830 47.494 0.336 RESID 116 (G): H 7.991 7.991 7.938 0.053 RESID 117 (Q): N 116.191 116.191 117.821 -1.630 RESID 117 (Q): HA 4.053 4.053 3.979 0.074 RESID 117 (Q): C 176.056 176.056 176.127 -0.071 RESID 117 (Q): CA 57.056 57.056 57.550 -0.494 RESID 117 (Q): CB 28.492 28.492 27.591 0.901 RESID 117 (Q): H 7.721 7.721 8.281 -0.560 RESID 118 (Y): N 116.504 116.504 116.553 -0.049 RESID 118 (Y): HA 4.226 4.226 4.419 -0.193 RESID 118 (Y): C 174.919 174.919 177.013 -2.094 RESID 118 (Y): CA 58.651 58.651 58.948 -0.297 RESID 118 (Y): CB 38.991 38.991 39.896 -0.905 RESID 118 (Y): H 7.685 7.685 7.930 -0.245 RESID 119 (V): N 115.145 115.145 115.692 -0.547 RESID 119 (V): HA 4.194 4.194 3.987 0.207 RESID 119 (V): C 174.666 174.666 176.783 -2.117 RESID 119 (V): CA 61.962 61.962 64.004 -2.042 RESID 119 (V): CB 32.617 32.617 32.314 0.303 RESID 119 (V): H 7.132 7.132 7.609 -0.477 N HA C CA CB H RESID -2 (N): -2.763 ----- -0.920 -0.409 ----- -0.399 RESID 2 (T): -4.463 -0.345 1.276 0.099 -1.705 0.118 RESID 3 (S): -0.843 ----- 0.547 0.775 ----- -0.106 RESID 5 (G): 1.433 ----- -0.568 0.690 ----- -0.027 RESID 6 (Y): -0.676 -0.021 -0.249 0.062 -0.407 -0.310 RESID 7 (G): -2.028 ----- 0.725 0.688 ----- -0.087 RESID 8 (Y): -1.518 -0.227 1.047 0.087 0.120 -0.445 RESID 9 (G): -2.116 ----- 1.071 0.104 ----- -0.121 RESID 10 (T): -1.996 -0.107 -0.226 -0.595 0.534 -0.080 RESID 11 (S): -2.778 -0.095 0.420 0.491 0.746 -0.368 RESID 12 (A): 1.319 -0.091 -0.006 0.485 -0.203 0.641 RESID 13 (A): -2.864 -0.162 1.459 -0.631 -0.213 -0.644 RESID 14 (A): 2.679 -0.212 1.885 0.288 -0.652 0.533 RESID 15 (G): -0.588 ----- 1.480 0.354 ----- -0.047 RESID 16 (A): 1.499 -0.998 0.330 1.919 -1.559 0.036 RESID 17 (G): 1.803 ----- 0.556 -0.983 ----- -0.448 RESID 18 (V): 0.784 -0.038 0.537 0.756 0.125 0.109 RESID 19 (A): 5.751 0.460 1.316 -1.014 1.496 0.627 RESID 20 (A): 2.898 -0.419 0.480 1.661 -1.339 0.319 RESID 21 (G): -6.759 ----- -0.736 -1.354 ----- -0.720 RESID 22 (S): -3.467 -0.295 2.612 1.538 0.185 -0.059 RESID 23 (Y): 0.822 0.208 1.745 1.823 1.062 1.287 RESID 24 (A): -5.028 -0.767 1.423 3.833 -1.602 -0.197 RESID 25 (G): -1.606 ----- -0.217 0.720 ----- 0.350 RESID 26 (A): -1.822 -0.092 -2.414 -0.410 0.603 -0.401 RESID 27 (V): -2.719 -0.234 2.140 0.319 1.239 -0.841 RESID 28 (N): 2.264 -0.210 0.782 0.730 0.319 0.477 RESID 29 (R): -1.220 -0.223 -0.463 1.825 -0.300 0.471 RESID 30 (L): 1.066 -0.206 -2.256 0.494 -1.026 -0.355 RESID 31 (S): -5.771 0.035 0.526 -1.416 0.451 -1.018 RESID 32 (S): -0.392 -0.270 -0.176 0.352 1.326 0.425 RESID 33 (A): 1.356 0.016 1.434 0.189 -0.834 0.289 RESID 34 (E): -2.054 0.067 -0.222 1.149 -0.286 0.811 RESID 35 (A): 2.141 -0.184 -0.364 0.483 0.959 -0.821 RESID 36 (A): -1.569 -0.207 1.004 0.568 -0.894 -0.253 RESID 37 (S): 1.926 -0.153 1.196 0.387 -0.428 0.115 RESID 38 (R): 2.239 -0.155 0.765 1.690 1.308 0.399 RESID 39 (V): 0.322 -0.211 0.997 1.345 -0.001 0.074 RESID 40 (S): -0.274 0.060 -0.007 1.114 0.333 0.614 RESID 41 (S): -1.337 -0.152 -0.865 0.539 0.193 0.410 RESID 42 (N): -2.035 0.080 -2.127 0.728 2.425 -0.097 RESID 43 (I): -1.159 -0.080 -0.338 0.131 0.207 -1.209 RESID 44 (A): 0.883 0.074 1.705 0.808 -0.630 0.212 RESID 45 (A): -0.782 -0.131 1.146 0.016 -0.047 0.347 RESID 46 (I): -1.146 -0.181 -0.406 -1.325 -0.124 -0.300 RESID 47 (A): 0.240 -0.220 -0.039 0.742 0.215 -0.021 RESID 48 (S): -4.724 -0.152 -0.385 -0.261 -0.097 0.404 RESID 49 (G): 2.304 ----- -0.120 0.488 ----- -0.420 RESID 50 (G): 2.603 ----- 1.107 0.130 ----- 0.701 RESID 51 (A): 2.539 -0.692 -0.028 1.547 -1.454 1.391 RESID 52 (S): -4.846 -0.015 -0.053 -0.019 0.025 -0.438 RESID 53 (A): 0.873 0.043 -0.783 -0.542 0.982 -0.412 RESID 54 (L): -3.211 -0.213 -1.718 -0.208 0.043 -0.243 RESID 55 (P): ----- -0.136 ----- 1.443 0.073 ----- RESID 56 (S): -0.638 -0.198 0.159 0.047 -0.436 0.378 RESID 57 (V): -0.208 -0.297 -0.123 0.866 0.134 0.241 RESID 58 (I): -1.311 0.009 -1.820 -1.115 -0.221 0.199 RESID 59 (S): 0.516 -0.260 0.961 0.761 0.152 -1.011 RESID 60 (N): 0.138 -0.273 0.697 0.958 0.255 0.641 RESID 61 (I): 0.403 -0.140 -0.528 1.266 1.000 0.386 RESID 62 (Y): -0.002 -0.338 -0.546 1.617 0.803 1.289 RESID 63 (S): -2.231 -0.191 0.358 1.144 0.021 0.388 RESID 64 (G): 0.744 ----- -0.057 0.928 ----- 0.105 RESID 65 (V): 1.903 -0.296 2.110 1.127 -0.077 1.008 RESID 66 (V): 3.363 0.189 2.764 0.849 0.401 0.784 RESID 67 (A): 2.730 0.030 -0.270 0.147 -0.315 0.413 RESID 68 (S): -1.635 0.099 -0.717 -0.201 0.154 -0.019 RESID 69 (G): -0.144 ----- -0.030 0.528 ----- 0.446 RESID 70 (V): 1.338 -0.308 -0.476 1.326 -0.950 -0.684 RESID 71 (S): 2.002 0.024 0.359 -0.391 0.538 -0.054 RESID 72 (S): -0.230 0.091 -0.175 -0.618 -0.737 -0.022 RESID 73 (N): 1.901 0.232 -0.661 0.513 -0.112 -0.206 RESID 74 (E): 0.038 0.106 -0.889 -0.407 2.054 -0.527 RESID 75 (A): -1.843 -0.207 -0.624 -0.108 0.405 -0.272 RESID 76 (L): -2.195 -0.128 -0.722 0.322 -1.367 0.721 RESID 77 (I): -2.955 -0.157 -1.000 -0.687 0.012 -0.057 RESID 78 (Q): -0.218 -0.219 -0.665 0.827 -0.371 -0.379 RESID 79 (A): -3.018 -0.105 -0.524 -0.347 -0.461 1.140 RESID 80 (L): -2.499 -0.070 -0.446 0.422 -0.153 0.651 RESID 81 (L): -1.318 0.052 0.911 -0.637 1.514 -0.579 RESID 82 (E): 4.989 -0.365 -0.865 2.008 0.207 0.206 RESID 83 (L): 0.414 -0.276 -0.784 0.275 0.274 0.614 RESID 84 (L): 2.571 -0.385 -0.133 2.085 1.705 0.350 RESID 85 (S): 0.654 -0.334 -0.262 2.464 -0.978 0.436 RESID 86 (A): -1.476 -0.362 -0.351 0.217 -1.140 0.647 RESID 87 (L): 0.870 -0.381 0.466 0.369 2.025 0.499 RESID 88 (V): 0.575 -0.433 0.301 1.569 0.398 0.820 RESID 89 (H): 1.565 -0.325 1.862 1.248 1.508 1.163 RESID 90 (V): 0.206 -0.353 0.217 1.323 0.281 0.198 RESID 91 (L): -0.363 -0.249 -0.091 0.127 1.807 0.413 RESID 92 (S): 0.017 0.078 -1.301 0.566 0.148 0.236 RESID 93 (S): -0.501 0.149 -2.427 -0.987 0.764 -0.121 RESID 94 (A): -0.540 0.387 -1.387 -2.437 2.813 -0.010 RESID 95 (S): 4.040 0.657 -0.311 -1.432 2.528 0.606 RESID 96 (I): 7.416 0.036 -1.374 -1.028 -0.242 0.640 RESID 97 (G): -0.872 ----- -0.759 -0.221 ----- -0.272 RESID 98 (N): 1.037 -0.249 0.385 0.758 -0.846 0.058 RESID 99 (V): -1.479 -0.103 -0.990 -0.540 0.447 -0.118 RESID 100 (S): 1.373 0.030 -1.141 -0.946 0.596 0.066 RESID 101 (S): -6.099 -0.335 ----- 1.111 0.411 ----- RESID 102 (V): 3.317 -0.336 1.769 2.795 -0.877 0.574 RESID 103 (G): -0.995 ----- 1.114 0.645 ----- 0.448 RESID 104 (V): 1.677 -0.339 -1.123 0.687 -0.071 -0.224 RESID 105 (D): -0.226 -0.196 0.104 -0.640 -2.030 0.026 RESID 106 (S): 3.232 -0.013 0.314 0.472 -0.620 -0.025 RESID 107 (T): 1.825 0.349 -0.877 0.271 -1.941 0.481 RESID 108 (L): 1.049 -0.084 0.500 1.272 -0.478 0.186 RESID 109 (N): -0.090 -0.199 -0.205 0.918 0.397 0.086 RESID 110 (V): 1.230 0.058 1.960 0.221 0.345 0.298 RESID 111 (V): 2.817 -0.557 -0.463 3.294 -0.268 0.775 RESID 112 (Q): 1.584 -0.335 0.163 0.828 1.909 1.035 RESID 113 (D): 1.056 -0.102 1.058 0.174 0.506 0.387 RESID 114 (S): 0.273 -0.069 -0.367 1.501 -0.484 0.661 RESID 115 (V): -6.021 -0.242 0.317 1.362 -0.014 0.118 RESID 116 (G): -1.726 ----- 0.171 0.336 ----- 0.053 RESID 117 (Q): -1.630 0.074 -0.071 -0.494 0.901 -0.560 RESID 118 (Y): -0.049 -0.193 -2.094 -0.297 -0.905 -0.245 RESID 119 (V): -0.547 0.207 -2.117 -2.042 0.303 -0.477 DATA CS_STAT_INFO N RMS: 2.409 ppm Count: 117 Average Difference: 0.162 +/- 2.414 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 130 Average Difference: 0.097 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 1.064 ppm Count: 116 Average Difference: -0.046 +/- 1.067 ppm DATA CS_STAT_INFO CA RMS: 1.094 ppm Count: 118 Average Difference: -0.435 +/- 1.008 ppm DATA CS_STAT_INFO CB RMS: 0.955 ppm Count: 103 Average Difference: -0.119 +/- 0.953 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 116 Average Difference: -0.132 +/- 0.512 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID -4 (S): CB 63.876 63.876 63.232 0.644 RESID -2 (N): N 118.808 118.808 122.443 -3.635 RESID -2 (N): C 175.184 175.184 175.228 -0.044 RESID -2 (N): CA 53.399 53.399 52.460 0.939 RESID -2 (N): H 8.307 8.307 8.516 -0.209 RESID 2 (T): N 116.876 116.876 121.519 -4.643 RESID 2 (T): HA 4.348 4.348 4.768 -0.420 RESID 2 (T): C 174.600 174.600 173.861 0.739 RESID 2 (T): CA 61.785 61.785 61.982 -0.197 RESID 2 (T): CB 69.800 69.800 69.261 0.539 RESID 2 (T): H 8.176 8.176 8.331 -0.155 RESID 3 (S): N 117.968 117.968 121.560 -3.592 RESID 3 (S): C 174.732 174.732 174.837 -0.105 RESID 3 (S): CA 58.585 58.585 58.420 0.165 RESID 3 (S): H 8.248 8.248 8.525 -0.277 RESID 5 (G): N 108.381 108.381 108.244 0.137 RESID 5 (G): C 173.728 173.728 173.223 0.505 RESID 5 (G): CA 45.215 45.215 45.795 -0.580 RESID 5 (G): H 8.134 8.134 8.599 -0.465 RESID 6 (Y): N 120.011 120.011 119.074 0.937 RESID 6 (Y): HA 4.464 4.464 4.570 -0.106 RESID 6 (Y): C 176.232 176.232 174.404 1.828 RESID 6 (Y): CA 58.175 58.175 57.139 1.036 RESID 6 (Y): CB 38.764 38.764 39.138 -0.374 RESID 6 (Y): H 8.096 8.096 8.172 -0.076 RESID 7 (G): N 110.530 110.530 108.830 1.700 RESID 7 (G): C 173.772 173.772 172.953 0.819 RESID 7 (G): CA 45.222 45.222 44.767 0.455 RESID 7 (G): H 8.283 8.283 8.257 0.026 RESID 8 (Y): N 120.132 120.132 121.729 -1.597 RESID 8 (Y): HA 4.483 4.483 4.678 -0.195 RESID 8 (Y): C 176.420 176.420 175.999 0.421 RESID 8 (Y): CA 58.334 58.334 57.543 0.791 RESID 8 (Y): CB 38.745 38.745 38.892 -0.146 RESID 8 (Y): H 7.987 7.987 8.464 -0.477 RESID 9 (G): N 110.831 110.831 111.853 -1.022 RESID 9 (G): C 174.335 174.335 174.803 -0.468 RESID 9 (G): CA 45.449 45.449 44.715 0.734 RESID 9 (G): H 8.400 8.400 8.788 -0.388 RESID 10 (T): N 113.216 113.216 114.746 -1.530 RESID 10 (T): HA 4.366 4.366 4.480 -0.114 RESID 10 (T): C 174.721 174.721 173.914 0.807 RESID 10 (T): CA 61.829 61.829 62.310 -0.481 RESID 10 (T): CB 69.881 69.881 68.695 1.186 RESID 10 (T): H 8.012 8.012 7.820 0.192 RESID 11 (S): N 117.904 117.904 123.256 -5.352 RESID 11 (S): HA 4.414 4.414 4.555 -0.141 RESID 11 (S): C 174.335 174.335 174.223 0.112 RESID 11 (S): CA 58.363 58.363 57.472 0.891 RESID 11 (S): CB 63.911 63.911 64.431 -0.520 RESID 11 (S): H 8.342 8.342 8.065 0.277 RESID 12 (A): N 126.003 126.003 129.857 -3.854 RESID 12 (A): HA 4.238 4.238 4.209 0.029 RESID 12 (A): C 177.468 177.468 176.584 0.884 RESID 12 (A): CA 52.772 52.772 52.319 0.453 RESID 12 (A): CB 19.088 19.088 18.707 0.381 RESID 12 (A): H 8.274 8.274 8.803 -0.529 RESID 13 (A): N 122.954 122.954 127.025 -4.071 RESID 13 (A): HA 4.225 4.225 4.570 -0.345 RESID 13 (A): C 178.207 178.207 176.882 1.325 RESID 13 (A): CA 52.579 52.579 51.443 1.136 RESID 13 (A): CB 19.291 19.291 20.170 -0.879 RESID 13 (A): H 8.121 8.121 7.978 0.143 RESID 14 (A): N 123.733 123.733 121.841 1.892 RESID 14 (A): HA 4.257 4.257 4.270 -0.013 RESID 14 (A): C 178.227 178.227 177.546 0.681 RESID 14 (A): CA 52.749 52.749 53.338 -0.589 RESID 14 (A): CB 19.276 19.276 18.979 0.297 RESID 14 (A): H 8.262 8.262 8.716 -0.454 RESID 15 (G): N 108.014 108.014 105.010 3.004 RESID 15 (G): C 173.849 173.849 172.831 1.018 RESID 15 (G): CA 45.311 45.311 44.738 0.573 RESID 15 (G): H 8.239 8.239 7.754 0.485 RESID 16 (A): N 123.529 123.529 123.643 -0.114 RESID 16 (A): HA 4.298 4.298 4.852 -0.554 RESID 16 (A): C 178.108 178.108 175.591 2.517 RESID 16 (A): CA 52.711 52.711 51.131 1.580 RESID 16 (A): CB 19.316 19.316 22.136 -2.820 RESID 16 (A): H 8.102 8.102 8.017 0.085 RESID 17 (G): N 108.099 108.099 106.074 2.025 RESID 17 (G): C 174.081 174.081 174.038 0.043 RESID 17 (G): CA 45.235 45.235 45.709 -0.474 RESID 17 (G): H 8.356 8.356 8.455 -0.099 RESID 18 (V): N 119.220 119.220 121.236 -2.016 RESID 18 (V): HA 4.067 4.067 4.303 -0.236 RESID 18 (V): C 175.946 175.946 175.939 0.007 RESID 18 (V): CA 62.283 62.283 61.277 1.006 RESID 18 (V): CB 32.764 32.764 32.395 0.369 RESID 18 (V): H 7.899 7.899 7.778 0.121 RESID 19 (A): N 127.804 127.804 121.221 6.583 RESID 19 (A): HA 4.287 4.287 3.657 0.630 RESID 19 (A): C 177.303 177.303 175.906 1.397 RESID 19 (A): CA 52.460 52.460 53.331 -0.871 RESID 19 (A): CB 19.299 19.299 17.169 2.130 RESID 19 (A): H 8.377 8.377 7.574 0.803 RESID 20 (A): N 123.602 123.602 120.630 2.972 RESID 20 (A): HA 4.279 4.279 4.658 -0.379 RESID 20 (A): C 178.086 178.086 177.666 0.420 RESID 20 (A): CA 52.752 52.752 50.771 1.981 RESID 20 (A): CB 19.315 19.315 20.347 -1.032 RESID 20 (A): H 8.261 8.261 7.880 0.381 RESID 21 (G): N 108.033 108.033 114.833 -6.800 RESID 21 (G): C 174.213 174.213 174.744 -0.531 RESID 21 (G): CA 45.291 45.291 46.469 -1.178 RESID 21 (G): H 8.323 8.323 9.097 -0.774 RESID 22 (S): N 115.596 115.596 118.132 -2.536 RESID 22 (S): HA 4.369 4.369 4.674 -0.305 RESID 22 (S): C 175.328 175.328 172.594 2.734 RESID 22 (S): CA 58.686 58.686 57.365 1.321 RESID 22 (S): CB 63.915 63.915 64.030 -0.115 RESID 22 (S): H 8.118 8.118 8.208 -0.090 RESID 23 (Y): N 121.490 121.490 119.130 2.360 RESID 23 (Y): HA 4.769 4.769 5.709 -0.940 RESID 23 (Y): C 175.890 175.890 175.362 0.528 RESID 23 (Y): CA 57.724 57.724 55.655 2.069 RESID 23 (Y): CB 37.863 37.863 40.134 -2.271 RESID 23 (Y): H 8.620 8.620 7.242 1.378 RESID 24 (A): N 121.940 121.940 125.811 -3.871 RESID 24 (A): HA 3.881 3.881 4.720 -0.839 RESID 24 (A): C 179.366 179.366 177.669 1.697 RESID 24 (A): CA 55.393 55.393 52.199 3.194 RESID 24 (A): CB 18.540 18.540 20.130 -1.589 RESID 24 (A): H 8.127 8.127 8.605 -0.478 RESID 25 (G): N 106.527 106.527 108.937 -2.410 RESID 25 (G): C 175.074 175.074 175.245 -0.171 RESID 25 (G): CA 47.197 47.197 46.922 0.275 RESID 25 (G): H 8.647 8.647 8.322 0.325 RESID 26 (A): N 122.752 122.752 124.837 -2.085 RESID 26 (A): HA 4.027 4.027 4.289 -0.262 RESID 26 (A): C 177.490 177.490 179.505 -2.015 RESID 26 (A): CA 54.536 54.536 55.110 -0.574 RESID 26 (A): CB 18.976 18.976 18.452 0.524 RESID 26 (A): H 7.552 7.552 8.022 -0.470 RESID 27 (V): N 113.110 113.110 115.366 -2.256 RESID 27 (V): HA 3.461 3.461 3.657 -0.196 RESID 27 (V): C 179.366 179.366 178.055 1.311 RESID 27 (V): CA 65.563 65.563 65.115 0.448 RESID 27 (V): CB 32.095 32.095 31.411 0.684 RESID 27 (V): H 7.283 7.283 7.963 -0.680 RESID 28 (N): N 119.671 119.671 119.856 -0.185 RESID 28 (N): HA 4.355 4.355 4.424 -0.069 RESID 28 (N): C 177.667 177.667 177.269 0.398 RESID 28 (N): CA 56.091 56.091 55.934 0.157 RESID 28 (N): CB 38.320 38.320 37.911 0.409 RESID 28 (N): H 8.374 8.374 8.100 0.274 RESID 29 (R): N 116.957 116.957 120.546 -3.589 RESID 29 (R): HA 4.118 4.118 4.126 -0.008 RESID 29 (R): C 177.457 177.457 178.009 -0.552 RESID 29 (R): CA 58.695 58.695 58.574 0.121 RESID 29 (R): CB 30.137 30.137 30.027 0.110 RESID 29 (R): H 7.860 7.860 7.702 0.158 RESID 30 (L): N 121.060 121.060 117.736 3.324 RESID 30 (L): HA 3.954 3.954 4.176 -0.222 RESID 30 (L): C 174.975 174.975 178.443 -3.468 RESID 30 (L): CA 57.222 57.222 57.126 0.096 RESID 30 (L): CB 40.958 40.958 41.845 -0.887 RESID 30 (L): H 7.524 7.524 7.580 -0.056 RESID 31 (S): N 106.764 106.764 113.372 -6.608 RESID 31 (S): HA 4.523 4.523 4.463 0.060 RESID 31 (S): C 174.666 174.666 173.809 0.857 RESID 31 (S): CA 57.680 57.680 58.430 -0.750 RESID 31 (S): CB 63.290 63.290 61.827 1.463 RESID 31 (S): H 7.046 7.046 8.009 -0.963 RESID 32 (S): N 117.235 117.235 115.221 2.014 RESID 32 (S): HA 4.383 4.383 4.701 -0.318 RESID 32 (S): C 174.677 174.677 174.186 0.491 RESID 32 (S): CA 58.027 58.027 56.733 1.294 RESID 32 (S): CB 66.069 66.069 64.224 1.845 RESID 32 (S): H 7.721 7.721 7.573 0.148 RESID 33 (A): N 126.048 126.048 124.304 1.744 RESID 33 (A): HA 4.098 4.098 4.184 -0.086 RESID 33 (A): C 180.822 180.822 179.569 1.253 RESID 33 (A): CA 54.741 54.741 54.805 -0.064 RESID 33 (A): CB 18.029 18.029 18.688 -0.659 RESID 33 (A): H 8.980 8.980 8.722 0.258 RESID 34 (E): N 117.978 117.978 119.350 -1.372 RESID 34 (E): HA 3.935 3.935 3.900 0.035 RESID 34 (E): C 178.560 178.560 178.717 -0.157 RESID 34 (E): CA 60.374 60.374 59.152 1.222 RESID 34 (E): CB 28.813 28.813 29.306 -0.493 RESID 34 (E): H 8.993 8.993 8.170 0.823 RESID 35 (A): N 123.748 123.748 121.878 1.870 RESID 35 (A): HA 4.051 4.051 4.330 -0.279 RESID 35 (A): C 179.101 179.101 179.599 -0.498 RESID 35 (A): CA 55.419 55.419 54.937 0.482 RESID 35 (A): CB 19.284 19.284 18.313 0.971 RESID 35 (A): H 7.443 7.443 7.867 -0.424 RESID 36 (A): N 118.503 118.503 120.155 -1.652 RESID 36 (A): HA 3.755 3.755 3.911 -0.156 RESID 36 (A): C 180.745 180.745 179.738 1.007 RESID 36 (A): CA 55.541 55.541 55.076 0.465 RESID 36 (A): CB 17.026 17.026 17.959 -0.933 RESID 36 (A): H 7.484 7.484 7.826 -0.342 RESID 37 (S): N 114.688 114.688 113.316 1.372 RESID 37 (S): HA 4.170 4.170 4.329 -0.159 RESID 37 (S): C 177.214 177.214 176.833 0.381 RESID 37 (S): CA 61.628 61.628 60.471 1.157 RESID 37 (S): CB 62.653 62.653 63.167 -0.514 RESID 37 (S): H 8.178 8.178 7.919 0.259 RESID 38 (R): N 123.817 123.817 121.602 2.215 RESID 38 (R): HA 4.004 4.004 4.168 -0.164 RESID 38 (R): C 179.564 179.564 178.725 0.839 RESID 38 (R): CA 60.657 60.657 58.977 1.680 RESID 38 (R): CB 31.813 31.813 30.585 1.228 RESID 38 (R): H 7.882 7.882 8.024 -0.142 RESID 39 (V): N 120.446 120.446 119.900 0.546 RESID 39 (V): HA 3.329 3.329 3.718 -0.389 RESID 39 (V): C 178.505 178.505 177.551 0.954 RESID 39 (V): CA 68.194 68.194 66.427 1.767 RESID 39 (V): CB 31.570 31.570 31.184 0.386 RESID 39 (V): H 8.543 8.543 8.554 -0.011 RESID 40 (S): N 114.009 114.009 114.038 -0.029 RESID 40 (S): HA 4.080 4.080 4.031 0.049 RESID 40 (S): C 176.340 176.340 176.448 -0.108 RESID 40 (S): CA 62.940 62.940 61.758 1.182 RESID 40 (S): CB 62.953 62.953 62.581 0.372 RESID 40 (S): H 8.602 8.602 7.838 0.764 RESID 41 (S): N 114.648 114.648 115.667 -1.019 RESID 41 (S): HA 4.333 4.333 4.411 -0.078 RESID 41 (S): C 174.390 174.390 175.521 -1.131 RESID 41 (S): CA 60.828 60.828 59.800 1.028 RESID 41 (S): CB 63.563 63.563 63.430 0.133 RESID 41 (S): H 8.003 8.003 7.706 0.297 RESID 42 (N): N 117.849 117.849 118.598 -0.749 RESID 42 (N): HA 4.964 4.964 4.772 0.192 RESID 42 (N): C 174.677 174.677 176.857 -2.180 RESID 42 (N): CA 55.363 55.363 54.318 1.045 RESID 42 (N): CB 42.266 42.266 40.473 1.793 RESID 42 (N): H 7.600 7.600 7.778 -0.178 RESID 43 (I): N 116.952 116.952 118.411 -1.459 RESID 43 (I): HA 3.671 3.671 3.745 -0.074 RESID 43 (I): C 176.773 176.773 177.108 -0.335 RESID 43 (I): CA 65.227 65.227 65.194 0.033 RESID 43 (I): CB 37.410 37.410 37.176 0.234 RESID 43 (I): H 7.336 7.336 8.436 -1.100 RESID 44 (A): N 122.396 122.396 121.710 0.686 RESID 44 (A): HA 4.036 4.036 3.957 0.079 RESID 44 (A): C 180.304 180.304 178.589 1.715 RESID 44 (A): CA 55.388 55.388 54.722 0.666 RESID 44 (A): CB 17.488 17.488 18.100 -0.612 RESID 44 (A): H 8.617 8.617 8.452 0.165 RESID 45 (A): N 120.804 120.804 121.294 -0.490 RESID 45 (A): HA 4.053 4.053 4.216 -0.163 RESID 45 (A): C 180.591 180.591 180.162 0.429 RESID 45 (A): CA 54.752 54.752 54.476 0.276 RESID 45 (A): CB 18.617 18.617 18.671 -0.054 RESID 45 (A): H 7.913 7.913 7.579 0.334 RESID 46 (I): N 117.637 117.637 119.804 -2.167 RESID 46 (I): HA 3.628 3.628 3.884 -0.256 RESID 46 (I): C 177.612 177.612 178.364 -0.752 RESID 46 (I): CA 63.279 63.279 64.498 -1.219 RESID 46 (I): CB 37.660 37.660 37.839 -0.179 RESID 46 (I): H 7.313 7.313 7.637 -0.324 RESID 47 (A): N 121.493 121.493 121.762 -0.269 RESID 47 (A): HA 3.944 3.944 4.166 -0.222 RESID 47 (A): C 178.538 178.538 178.178 0.360 RESID 47 (A): CA 55.387 55.387 54.141 1.246 RESID 47 (A): CB 18.979 18.979 18.488 0.491 RESID 47 (A): H 8.413 8.413 8.425 -0.012 RESID 48 (S): N 109.024 109.024 112.742 -3.718 RESID 48 (S): HA 4.352 4.352 4.636 -0.284 RESID 48 (S): C 176.056 176.056 174.344 1.712 RESID 48 (S): CA 59.977 59.977 59.039 0.938 RESID 48 (S): CB 63.838 63.838 64.479 -0.641 RESID 48 (S): H 8.030 8.030 7.493 0.537 RESID 49 (G): N 108.121 108.121 107.427 0.694 RESID 49 (G): C 174.820 174.820 174.638 0.182 RESID 49 (G): CA 45.193 45.193 45.351 -0.158 RESID 49 (G): H 8.048 8.048 7.637 0.411 RESID 50 (G): N 111.955 111.955 111.196 0.759 RESID 50 (G): C 174.975 174.975 174.794 0.181 RESID 50 (G): CA 46.182 46.182 46.306 -0.124 RESID 50 (G): H 8.409 8.409 7.770 0.639 RESID 51 (A): N 126.247 126.247 124.391 1.856 RESID 51 (A): HA 3.819 3.819 4.485 -0.666 RESID 51 (A): C 179.697 179.697 179.549 0.148 RESID 51 (A): CA 55.060 55.060 53.717 1.343 RESID 51 (A): CB 18.279 18.279 19.593 -1.315 RESID 51 (A): H 9.119 9.119 7.898 1.221 RESID 52 (S): N 111.975 111.975 115.468 -3.493 RESID 52 (S): HA 4.222 4.222 4.173 0.049 RESID 52 (S): C 174.983 174.983 175.067 -0.084 RESID 52 (S): CA 60.814 60.814 60.295 0.519 RESID 52 (S): CB 62.977 62.977 63.077 -0.100 RESID 52 (S): H 8.231 8.231 8.660 -0.429 RESID 53 (A): N 122.484 122.484 122.313 0.171 RESID 53 (A): HA 4.402 4.402 4.359 0.043 RESID 53 (A): C 177.391 177.391 179.031 -1.640 RESID 53 (A): CA 52.127 52.127 53.066 -0.939 RESID 53 (A): CB 19.946 19.946 18.925 1.021 RESID 53 (A): H 7.602 7.602 7.980 -0.378 RESID 54 (L): N 117.414 117.414 120.345 -2.931 RESID 54 (L): HA 3.879 3.879 4.093 -0.214 RESID 54 (L): C 174.434 174.434 175.767 -1.333 RESID 54 (L): CA 60.315 60.315 59.990 0.325 RESID 54 (L): CB 39.620 39.620 39.652 -0.032 RESID 54 (L): H 7.408 7.408 7.641 -0.233 RESID 55 (P): HA 4.191 4.191 4.359 -0.168 RESID 55 (P): CA 66.934 66.934 63.994 2.940 RESID 55 (P): CB 31.050 31.050 31.184 -0.134 RESID 56 (S): N 113.559 113.559 112.554 1.005 RESID 56 (S): HA 4.234 4.234 4.597 -0.363 RESID 56 (S): C 176.552 176.552 174.070 2.482 RESID 56 (S): CA 61.233 61.233 57.992 3.241 RESID 56 (S): CB 62.733 62.733 64.484 -1.751 RESID 56 (S): H 7.834 7.834 7.670 0.164 RESID 57 (V): N 123.292 123.292 119.073 4.219 RESID 57 (V): HA 3.743 3.743 4.247 -0.504 RESID 57 (V): C 178.042 178.042 175.754 2.288 RESID 57 (V): CA 66.460 66.460 63.133 3.327 RESID 57 (V): CB 31.768 31.768 34.287 -2.519 RESID 57 (V): H 8.263 8.263 7.566 0.697 RESID 58 (I): N 118.510 118.510 121.698 -3.188 RESID 58 (I): HA 3.684 3.684 3.661 0.023 RESID 58 (I): C 176.221 176.221 177.839 -1.618 RESID 58 (I): CA 65.082 65.082 66.581 -1.498 RESID 58 (I): CB 37.349 37.349 37.832 -0.483 RESID 58 (I): H 8.873 8.873 8.267 0.606 RESID 59 (S): N 114.238 114.238 113.611 0.627 RESID 59 (S): HA 4.305 4.305 4.484 -0.179 RESID 59 (S): C 177.534 177.534 175.932 1.602 RESID 59 (S): CA 61.586 61.586 60.410 1.176 RESID 59 (S): CB 62.951 62.951 62.991 -0.040 RESID 59 (S): H 7.388 7.388 8.797 -1.409 RESID 60 (N): N 120.810 120.810 120.876 -0.066 RESID 60 (N): HA 4.360 4.360 4.621 -0.261 RESID 60 (N): C 178.616 178.616 177.768 0.848 RESID 60 (N): CA 56.715 56.715 55.954 0.761 RESID 60 (N): CB 38.996 38.996 38.300 0.696 RESID 60 (N): H 8.147 8.147 7.784 0.363 RESID 61 (I): N 121.116 121.116 121.260 -0.144 RESID 61 (I): HA 3.521 3.521 3.666 -0.145 RESID 61 (I): C 176.972 176.972 177.758 -0.786 RESID 61 (I): CA 66.562 66.562 65.439 1.123 RESID 61 (I): CB 39.006 39.006 37.978 1.028 RESID 61 (I): H 8.642 8.642 7.522 1.120 RESID 62 (Y): N 119.953 119.953 120.646 -0.693 RESID 62 (Y): HA 3.623 3.623 4.032 -0.408 RESID 62 (Y): C 176.828 176.828 177.473 -0.645 RESID 62 (Y): CA 63.083 63.083 62.170 0.913 RESID 62 (Y): CB 38.975 38.975 38.279 0.696 RESID 62 (Y): H 9.192 9.192 8.134 1.058 RESID 63 (S): N 111.464 111.464 115.357 -3.893 RESID 63 (S): HA 4.035 4.035 4.154 -0.119 RESID 63 (S): C 177.325 177.325 176.936 0.389 RESID 63 (S): CA 62.027 62.027 62.807 -0.780 RESID 63 (S): CB 62.565 62.565 62.734 -0.170 RESID 63 (S): H 8.320 8.320 7.831 0.489 RESID 64 (G): N 110.383 110.383 109.468 0.915 RESID 64 (G): C 175.581 175.581 175.959 -0.378 RESID 64 (G): CA 47.314 47.314 46.755 0.559 RESID 64 (G): H 7.724 7.724 7.736 -0.012 RESID 65 (V): N 124.665 124.665 122.500 2.165 RESID 65 (V): HA 3.244 3.244 3.712 -0.468 RESID 65 (V): C 180.072 180.072 177.843 2.229 RESID 65 (V): CA 67.004 67.004 65.411 1.593 RESID 65 (V): CB 31.708 31.708 31.332 0.376 RESID 65 (V): H 8.584 8.584 7.861 0.724 RESID 66 (V): N 120.803 120.803 118.845 1.958 RESID 66 (V): HA 3.723 3.723 3.524 0.199 RESID 66 (V): C 179.829 179.829 177.804 2.025 RESID 66 (V): CA 66.215 66.215 65.404 0.811 RESID 66 (V): CB 31.755 31.755 30.760 0.995 RESID 66 (V): H 8.305 8.305 7.892 0.413 RESID 67 (A): N 123.266 123.266 119.939 3.327 RESID 67 (A): HA 4.164 4.164 4.173 -0.009 RESID 67 (A): C 178.560 178.560 178.884 -0.324 RESID 67 (A): CA 54.424 54.424 54.067 0.357 RESID 67 (A): CB 18.011 18.011 18.335 -0.324 RESID 67 (A): H 7.979 7.979 7.827 0.152 RESID 68 (S): N 112.669 112.669 113.579 -0.910 RESID 68 (S): HA 4.436 4.436 4.304 0.132 RESID 68 (S): C 174.555 174.555 175.037 -0.482 RESID 68 (S): CA 59.634 59.634 58.725 0.909 RESID 68 (S): CB 63.943 63.943 63.640 0.303 RESID 68 (S): H 7.674 7.674 7.478 0.196 RESID 69 (G): N 109.146 109.146 109.415 -0.269 RESID 69 (G): C 173.904 173.904 174.381 -0.477 RESID 69 (G): CA 45.231 45.231 44.582 0.649 RESID 69 (G): H 7.939 7.939 7.477 0.462 RESID 70 (V): N 119.926 119.926 119.510 0.416 RESID 70 (V): HA 3.910 3.910 4.263 -0.353 RESID 70 (V): C 174.997 174.997 175.578 -0.581 RESID 70 (V): CA 62.284 62.284 60.975 1.309 RESID 70 (V): CB 32.424 32.424 33.589 -1.165 RESID 70 (V): H 6.723 6.723 7.306 -0.583 RESID 71 (S): N 120.581 120.581 117.997 2.584 RESID 71 (S): HA 4.386 4.386 4.474 -0.088 RESID 71 (S): C 175.559 175.559 175.331 0.228 RESID 71 (S): CA 58.441 58.441 57.702 0.739 RESID 71 (S): CB 64.632 64.632 64.876 -0.244 RESID 71 (S): H 8.577 8.577 8.423 0.154 RESID 72 (S): N 117.898 117.898 117.007 0.891 RESID 72 (S): HA 4.083 4.083 4.074 0.009 RESID 72 (S): C 176.255 176.255 176.465 -0.210 RESID 72 (S): CA 61.586 61.586 62.108 -0.521 RESID 72 (S): CB 62.622 62.622 63.035 -0.413 RESID 72 (S): H 8.889 8.889 8.788 0.101 RESID 73 (N): N 118.976 118.976 119.449 -0.473 RESID 73 (N): HA 4.657 4.657 4.400 0.257 RESID 73 (N): C 176.506 176.506 177.142 -0.636 RESID 73 (N): CA 56.061 56.061 55.388 0.673 RESID 73 (N): CB 38.000 38.000 38.228 -0.228 RESID 73 (N): H 8.519 8.519 8.647 -0.128 RESID 74 (E): N 118.543 118.543 119.585 -1.042 RESID 74 (E): HA 4.110 4.110 4.112 -0.002 RESID 74 (E): C 176.994 176.994 177.869 -0.875 RESID 74 (E): CA 58.026 58.026 57.830 0.196 RESID 74 (E): CB 31.363 31.363 29.474 1.889 RESID 74 (E): H 7.768 7.768 7.647 0.121 RESID 75 (A): N 121.901 121.901 124.097 -2.196 RESID 75 (A): HA 3.690 3.690 3.911 -0.221 RESID 75 (A): C 178.318 178.318 178.987 -0.669 RESID 75 (A): CA 55.228 55.228 55.258 -0.030 RESID 75 (A): CB 18.641 18.641 18.209 0.432 RESID 75 (A): H 8.069 8.069 7.768 0.301 RESID 76 (L): N 117.360 117.360 119.714 -2.354 RESID 76 (L): HA 4.110 4.110 4.142 -0.032 RESID 76 (L): C 177.854 177.854 178.613 -0.759 RESID 76 (L): CA 58.014 58.014 57.807 0.207 RESID 76 (L): CB 40.768 40.768 42.058 -1.290 RESID 76 (L): H 8.121 8.121 7.427 0.694 RESID 77 (I): N 116.714 116.714 118.747 -2.033 RESID 77 (I): HA 3.452 3.452 3.631 -0.179 RESID 77 (I): C 176.883 176.883 178.021 -1.138 RESID 77 (I): CA 64.258 64.258 64.717 -0.459 RESID 77 (I): CB 36.742 36.742 36.701 0.041 RESID 77 (I): H 7.607 7.607 7.502 0.105 RESID 78 (Q): N 119.338 119.338 119.760 -0.422 RESID 78 (Q): HA 3.632 3.632 3.887 -0.255 RESID 78 (Q): C 177.521 177.521 178.026 -0.505 RESID 78 (Q): CA 60.320 60.320 59.124 1.196 RESID 78 (Q): CB 28.175 28.175 28.071 0.104 RESID 78 (Q): H 8.119 8.119 8.514 -0.395 RESID 79 (A): N 119.218 119.218 121.698 -2.480 RESID 79 (A): HA 3.872 3.872 4.039 -0.167 RESID 79 (A): C 179.311 179.311 179.927 -0.616 RESID 79 (A): CA 54.825 54.825 55.049 -0.224 RESID 79 (A): CB 17.819 17.819 18.182 -0.363 RESID 79 (A): H 8.639 8.639 7.560 1.079 RESID 80 (L): N 116.262 116.262 118.631 -2.369 RESID 80 (L): HA 3.899 3.899 3.958 -0.059 RESID 80 (L): C 178.914 178.914 179.238 -0.324 RESID 80 (L): CA 58.011 58.011 57.525 0.486 RESID 80 (L): CB 41.615 41.615 41.705 -0.090 RESID 80 (L): H 8.450 8.450 7.683 0.767 RESID 81 (L): N 118.995 118.995 120.039 -1.044 RESID 81 (L): HA 3.972 3.972 3.885 0.087 RESID 81 (L): C 180.127 180.127 179.318 0.809 RESID 81 (L): CA 57.983 57.983 58.388 -0.405 RESID 81 (L): CB 42.543 42.543 41.153 1.390 RESID 81 (L): H 8.151 8.151 8.616 -0.465 RESID 82 (E): N 124.890 124.890 119.302 5.588 RESID 82 (E): HA 3.633 3.633 4.045 -0.412 RESID 82 (E): C 178.505 178.505 179.404 -0.899 RESID 82 (E): CA 61.300 61.300 59.163 2.137 RESID 82 (E): CB 29.779 29.779 29.548 0.231 RESID 82 (E): H 8.659 8.659 8.159 0.500 RESID 83 (L): N 121.487 121.487 121.099 0.388 RESID 83 (L): HA 3.820 3.820 4.128 -0.308 RESID 83 (L): C 178.163 178.163 178.790 -0.627 RESID 83 (L): CA 58.155 58.155 57.848 0.307 RESID 83 (L): CB 41.634 41.634 41.508 0.126 RESID 83 (L): H 8.658 8.658 7.947 0.711 RESID 84 (L): N 118.904 118.904 117.468 1.436 RESID 84 (L): HA 3.786 3.786 4.159 -0.373 RESID 84 (L): C 178.064 178.064 178.427 -0.363 RESID 84 (L): CA 58.663 58.663 56.680 1.983 RESID 84 (L): CB 42.205 42.205 40.465 1.740 RESID 84 (L): H 8.803 8.803 8.601 0.202 RESID 85 (S): N 114.347 114.347 113.573 0.774 RESID 85 (S): HA 4.211 4.211 4.557 -0.346 RESID 85 (S): C 174.633 174.633 174.882 -0.249 RESID 85 (S): CA 62.957 62.957 60.538 2.419 RESID 85 (S): CB 62.947 62.947 63.785 -0.838 RESID 85 (S): H 7.879 7.879 7.685 0.194 RESID 86 (A): N 124.206 124.206 125.586 -1.380 RESID 86 (A): HA 3.770 3.770 4.185 -0.415 RESID 86 (A): C 178.538 178.538 178.782 -0.244 RESID 86 (A): CA 55.366 55.366 55.075 0.291 RESID 86 (A): CB 17.344 17.344 18.586 -1.242 RESID 86 (A): H 8.199 8.199 7.582 0.617 RESID 87 (L): N 116.463 116.463 115.920 0.543 RESID 87 (L): HA 3.821 3.821 4.154 -0.333 RESID 87 (L): C 178.709 178.709 178.453 0.256 RESID 87 (L): CA 58.354 58.354 57.746 0.608 RESID 87 (L): CB 42.594 42.594 40.569 2.025 RESID 87 (L): H 8.140 8.140 7.666 0.474 RESID 88 (V): N 118.854 118.854 117.968 0.886 RESID 88 (V): HA 3.403 3.403 3.787 -0.384 RESID 88 (V): C 177.766 177.766 177.202 0.564 RESID 88 (V): CA 66.665 66.665 64.889 1.776 RESID 88 (V): CB 31.447 31.447 31.556 -0.109 RESID 88 (V): H 8.716 8.716 7.584 1.132 RESID 89 (H): N 121.227 121.227 119.295 1.932 RESID 89 (H): HA 4.039 4.039 4.352 -0.313 RESID 89 (H): C 178.880 178.880 177.297 1.583 RESID 89 (H): CA 61.322 61.322 59.904 1.417 RESID 89 (H): CB 31.748 31.748 29.926 1.822 RESID 89 (H): H 8.664 8.664 7.817 0.847 RESID 90 (V): N 118.094 118.094 118.371 -0.277 RESID 90 (V): HA 3.567 3.567 3.890 -0.323 RESID 90 (V): C 177.733 177.733 177.202 0.531 RESID 90 (V): CA 66.830 66.830 65.628 1.202 RESID 90 (V): CB 31.600 31.600 31.212 0.388 RESID 90 (V): H 7.994 7.994 7.748 0.246 RESID 91 (L): N 119.672 119.672 120.224 -0.552 RESID 91 (L): HA 3.832 3.832 4.112 -0.280 RESID 91 (L): C 178.869 178.869 178.763 0.106 RESID 91 (L): CA 57.758 57.758 57.649 0.109 RESID 91 (L): CB 41.939 41.939 40.211 1.728 RESID 91 (L): H 8.393 8.393 7.573 0.820 RESID 92 (S): N 113.554 113.554 114.172 -0.618 RESID 92 (S): HA 4.297 4.297 4.291 0.006 RESID 92 (S): C 174.500 174.500 175.558 -1.058 RESID 92 (S): CA 61.410 61.410 60.743 0.667 RESID 92 (S): CB 63.254 63.254 62.829 0.425 RESID 92 (S): H 7.900 7.900 7.694 0.206 RESID 93 (S): N 115.055 115.055 115.800 -0.745 RESID 93 (S): HA 4.704 4.704 4.567 0.137 RESID 93 (S): C 173.044 173.044 174.355 -1.311 RESID 93 (S): CA 57.967 57.967 58.509 -0.542 RESID 93 (S): CB 64.574 64.574 64.086 0.488 RESID 93 (S): H 7.420 7.420 7.548 -0.128 RESID 94 (A): N 124.504 124.504 125.236 -0.732 RESID 94 (A): HA 4.629 4.629 4.241 0.388 RESID 94 (A): C 176.199 176.199 177.867 -1.668 RESID 94 (A): CA 51.469 51.469 52.974 -1.505 RESID 94 (A): CB 21.620 21.620 19.175 2.445 RESID 94 (A): H 7.476 7.476 7.085 0.391 RESID 95 (S): N 115.739 115.739 114.143 1.596 RESID 95 (S): HA 4.758 4.758 4.137 0.621 RESID 95 (S): C 174.136 174.136 174.516 -0.380 RESID 95 (S): CA 57.343 57.343 58.701 -1.358 RESID 95 (S): CB 63.303 63.303 61.450 1.853 RESID 95 (S): H 8.483 8.483 7.806 0.677 RESID 96 (I): N 128.288 128.288 122.184 6.104 RESID 96 (I): HA 3.993 3.993 4.038 -0.045 RESID 96 (I): C 175.868 175.868 175.842 0.026 RESID 96 (I): CA 61.362 61.362 62.264 -0.902 RESID 96 (I): CB 38.613 38.613 38.707 -0.094 RESID 96 (I): H 8.869 8.869 8.452 0.417 RESID 97 (G): N 115.495 115.495 116.740 -1.245 RESID 97 (G): C 173.022 173.022 173.824 -0.802 RESID 97 (G): CA 44.870 44.870 45.024 -0.154 RESID 97 (G): H 8.272 8.272 8.465 -0.193 RESID 98 (N): N 120.819 120.819 119.901 0.918 RESID 98 (N): HA 4.648 4.648 4.863 -0.215 RESID 98 (N): C 174.809 174.809 174.361 0.448 RESID 98 (N): CA 53.426 53.426 52.568 0.858 RESID 98 (N): CB 38.665 38.665 39.726 -1.061 RESID 98 (N): H 8.420 8.420 8.364 0.056 RESID 99 (V): N 122.960 122.960 123.079 -0.119 RESID 99 (V): HA 4.174 4.174 4.293 -0.119 RESID 99 (V): C 174.500 174.500 175.734 -1.234 RESID 99 (V): CA 61.368 61.368 61.426 -0.058 RESID 99 (V): CB 33.406 33.406 33.159 0.247 RESID 99 (V): H 8.292 8.292 8.347 -0.055 RESID 100 (S): N 120.723 120.723 117.675 3.048 RESID 100 (S): HA 4.756 4.756 4.656 0.100 RESID 100 (S): C 174.235 174.235 175.395 -1.160 RESID 100 (S): CA 56.687 56.687 57.376 -0.689 RESID 100 (S): CB 64.904 64.904 64.108 0.796 RESID 100 (S): H 8.644 8.644 8.503 0.141 RESID 101 (S): N 117.236 117.236 124.019 -6.783 RESID 101 (S): HA 4.130 4.130 4.464 -0.334 RESID 101 (S): CA 59.000 59.000 58.029 0.971 RESID 101 (S): CB 63.104 63.104 62.567 0.537 RESID 102 (V): N 124.874 124.874 120.879 3.995 RESID 102 (V): HA 3.821 3.821 4.186 -0.365 RESID 102 (V): C 177.545 177.545 175.592 1.953 RESID 102 (V): CA 64.582 64.582 61.813 2.769 RESID 102 (V): CB 31.480 31.480 32.033 -0.553 RESID 102 (V): H 8.090 8.090 7.487 0.603 RESID 103 (G): N 114.589 114.589 115.246 -0.657 RESID 103 (G): C 176.387 176.387 175.218 1.169 RESID 103 (G): CA 45.686 45.686 44.907 0.779 RESID 103 (G): H 9.051 9.051 8.611 0.440 RESID 104 (V): N 121.976 121.976 121.805 0.171 RESID 104 (V): HA 3.348 3.348 3.643 -0.295 RESID 104 (V): C 176.045 176.045 176.867 -0.822 RESID 104 (V): CA 65.889 65.889 64.794 1.095 RESID 104 (V): CB 31.265 31.265 31.159 0.106 RESID 104 (V): H 7.753 7.753 8.225 -0.472 RESID 105 (D): N 117.868 117.868 118.692 -0.824 RESID 105 (D): HA 4.151 4.151 4.324 -0.173 RESID 105 (D): C 178.406 178.406 177.699 0.707 RESID 105 (D): CA 56.710 56.710 57.232 -0.522 RESID 105 (D): CB 38.652 38.652 40.786 -2.134 RESID 105 (D): H 8.719 8.719 8.796 -0.077 RESID 106 (S): N 117.500 117.500 113.736 3.764 RESID 106 (S): HA 4.306 4.306 4.432 -0.126 RESID 106 (S): C 176.784 176.784 176.763 0.021 RESID 106 (S): CA 61.523 61.523 61.173 0.350 RESID 106 (S): CB 62.480 62.480 63.837 -1.357 RESID 106 (S): H 7.685 7.685 7.627 0.058 RESID 107 (T): N 121.741 121.741 120.915 0.826 RESID 107 (T): HA 4.373 4.373 4.060 0.313 RESID 107 (T): C 176.227 176.227 176.673 -0.446 RESID 107 (T): CA 66.648 66.648 66.428 0.220 RESID 107 (T): CB 66.884 66.884 68.763 -1.879 RESID 107 (T): H 8.024 8.024 7.578 0.446 RESID 108 (L): N 122.175 122.175 120.808 1.367 RESID 108 (L): HA 3.916 3.916 3.964 -0.048 RESID 108 (L): C 178.560 178.560 177.923 0.637 RESID 108 (L): CA 59.169 59.169 57.669 1.500 RESID 108 (L): CB 41.029 41.029 41.336 -0.307 RESID 108 (L): H 8.475 8.475 8.388 0.087 RESID 109 (N): N 116.499 116.499 117.438 -0.939 RESID 109 (N): HA 4.486 4.486 4.690 -0.204 RESID 109 (N): C 177.181 177.181 177.354 -0.173 RESID 109 (N): CA 56.499 56.499 55.571 0.928 RESID 109 (N): CB 38.985 38.985 38.778 0.207 RESID 109 (N): H 7.567 7.567 7.529 0.038 RESID 110 (V): N 121.382 121.382 120.615 0.767 RESID 110 (V): HA 3.877 3.877 3.726 0.151 RESID 110 (V): C 180.116 180.116 177.360 2.756 RESID 110 (V): CA 66.236 66.236 66.040 0.196 RESID 110 (V): CB 31.560 31.560 31.916 -0.356 RESID 110 (V): H 7.978 7.978 7.677 0.301 RESID 111 (V): N 123.748 123.748 118.985 4.763 RESID 111 (V): HA 3.358 3.358 3.714 -0.356 RESID 111 (V): C 177.424 177.424 177.361 0.063 RESID 111 (V): CA 68.182 68.182 65.211 2.971 RESID 111 (V): CB 31.106 31.106 31.371 -0.265 RESID 111 (V): H 8.228 8.228 7.554 0.674 RESID 112 (Q): N 120.331 120.331 118.443 1.888 RESID 112 (Q): HA 3.598 3.598 3.936 -0.338 RESID 112 (Q): C 178.329 178.329 178.259 0.070 RESID 112 (Q): CA 60.309 60.309 59.201 1.108 RESID 112 (Q): CB 30.141 30.141 28.248 1.893 RESID 112 (Q): H 8.719 8.719 7.815 0.904 RESID 113 (D): N 117.931 117.931 118.320 -0.389 RESID 113 (D): HA 4.350 4.350 4.441 -0.091 RESID 113 (D): C 178.406 178.406 177.303 1.103 RESID 113 (D): CA 57.029 57.029 56.834 0.195 RESID 113 (D): CB 41.294 41.294 40.869 0.425 RESID 113 (D): H 8.410 8.410 7.742 0.668 RESID 114 (S): N 113.798 113.798 114.314 -0.516 RESID 114 (S): HA 4.310 4.310 4.354 -0.044 RESID 114 (S): C 175.416 175.416 175.868 -0.452 RESID 114 (S): CA 61.981 61.981 60.715 1.266 RESID 114 (S): CB 63.618 63.618 63.422 0.196 RESID 114 (S): H 7.973 7.973 7.348 0.625 RESID 115 (V): N 115.306 115.306 120.733 -5.427 RESID 115 (V): HA 4.207 4.207 4.391 -0.184 RESID 115 (V): C 177.325 177.325 177.052 0.273 RESID 115 (V): CA 63.264 63.264 61.765 1.499 RESID 115 (V): CB 32.367 32.367 32.196 0.171 RESID 115 (V): H 8.090 8.090 8.007 0.083 RESID 116 (G): N 107.952 107.952 108.919 -0.967 RESID 116 (G): C 175.129 175.129 174.790 0.339 RESID 116 (G): CA 47.830 47.830 47.501 0.329 RESID 116 (G): H 7.991 7.991 7.910 0.081 RESID 117 (Q): N 116.191 116.191 118.254 -2.063 RESID 117 (Q): HA 4.053 4.053 4.000 0.053 RESID 117 (Q): C 176.056 176.056 176.015 0.041 RESID 117 (Q): CA 57.056 57.056 57.123 -0.067 RESID 117 (Q): CB 28.492 28.492 27.585 0.907 RESID 117 (Q): H 7.721 7.721 7.911 -0.190 RESID 118 (Y): N 116.504 116.504 118.823 -2.319 RESID 118 (Y): HA 4.226 4.226 4.437 -0.211 RESID 118 (Y): C 174.919 174.919 177.432 -2.513 RESID 118 (Y): CA 58.651 58.651 59.393 -0.742 RESID 118 (Y): CB 38.991 38.991 39.922 -0.931 RESID 118 (Y): H 7.685 7.685 7.894 -0.209 RESID 119 (V): N 115.145 115.145 117.261 -2.116 RESID 119 (V): HA 4.194 4.194 3.969 0.225 RESID 119 (V): C 174.666 174.666 177.096 -2.430 RESID 119 (V): CA 61.962 61.962 64.039 -2.077 RESID 119 (V): CB 32.617 32.617 32.034 0.583 RESID 119 (V): H 7.132 7.132 7.912 -0.780 N HA C CA CB H RESID -2 (N): -3.635 ----- -0.044 0.939 ----- -0.209 RESID 2 (T): -4.643 -0.420 0.739 -0.197 0.539 -0.155 RESID 3 (S): -3.592 ----- -0.105 0.165 ----- -0.277 RESID 5 (G): 0.137 ----- 0.505 -0.580 ----- -0.465 RESID 6 (Y): 0.937 -0.106 1.828 1.036 -0.374 -0.076 RESID 7 (G): 1.700 ----- 0.819 0.455 ----- 0.026 RESID 8 (Y): -1.597 -0.195 0.421 0.791 -0.146 -0.477 RESID 9 (G): -1.022 ----- -0.468 0.734 ----- -0.388 RESID 10 (T): -1.530 -0.114 0.807 -0.481 1.186 0.192 RESID 11 (S): -5.352 -0.141 0.112 0.891 -0.520 0.277 RESID 12 (A): -3.854 0.029 0.884 0.453 0.381 -0.529 RESID 13 (A): -4.071 -0.345 1.325 1.136 -0.879 0.143 RESID 14 (A): 1.892 -0.013 0.681 -0.589 0.297 -0.454 RESID 15 (G): 3.004 ----- 1.018 0.573 ----- 0.485 RESID 16 (A): -0.114 -0.554 2.517 1.580 -2.820 0.085 RESID 17 (G): 2.025 ----- 0.043 -0.474 ----- -0.099 RESID 18 (V): -2.016 -0.236 0.007 1.006 0.369 0.121 RESID 19 (A): 6.583 0.630 1.397 -0.871 2.130 0.803 RESID 20 (A): 2.972 -0.379 0.420 1.981 -1.032 0.381 RESID 21 (G): -6.800 ----- -0.531 -1.178 ----- -0.774 RESID 22 (S): -2.536 -0.305 2.734 1.321 -0.115 -0.090 RESID 23 (Y): 2.360 -0.940 0.528 2.069 -2.271 1.378 RESID 24 (A): -3.871 -0.839 1.697 3.194 -1.589 -0.478 RESID 25 (G): -2.410 ----- -0.171 0.275 ----- 0.325 RESID 26 (A): -2.085 -0.262 -2.015 -0.574 0.524 -0.470 RESID 27 (V): -2.256 -0.196 1.311 0.448 0.684 -0.680 RESID 28 (N): -0.185 -0.069 0.398 0.157 0.409 0.274 RESID 29 (R): -3.589 -0.008 -0.552 0.121 0.110 0.158 RESID 30 (L): 3.324 -0.222 -3.468 0.096 -0.887 -0.056 RESID 31 (S): -6.608 0.060 0.857 -0.750 1.463 -0.963 RESID 32 (S): 2.014 -0.318 0.491 1.294 1.845 0.148 RESID 33 (A): 1.744 -0.086 1.253 -0.064 -0.659 0.258 RESID 34 (E): -1.372 0.035 -0.157 1.222 -0.493 0.823 RESID 35 (A): 1.870 -0.279 -0.498 0.482 0.971 -0.424 RESID 36 (A): -1.652 -0.156 1.007 0.465 -0.933 -0.342 RESID 37 (S): 1.372 -0.159 0.381 1.157 -0.514 0.259 RESID 38 (R): 2.215 -0.164 0.839 1.680 1.228 -0.142 RESID 39 (V): 0.546 -0.389 0.954 1.767 0.386 -0.011 RESID 40 (S): -0.029 0.049 -0.108 1.182 0.372 0.764 RESID 41 (S): -1.019 -0.078 -1.131 1.028 0.133 0.297 RESID 42 (N): -0.749 0.192 -2.180 1.045 1.793 -0.178 RESID 43 (I): -1.459 -0.074 -0.335 0.033 0.234 -1.100 RESID 44 (A): 0.686 0.079 1.715 0.666 -0.612 0.165 RESID 45 (A): -0.490 -0.163 0.429 0.276 -0.054 0.334 RESID 46 (I): -2.167 -0.256 -0.752 -1.219 -0.179 -0.324 RESID 47 (A): -0.269 -0.222 0.360 1.246 0.491 -0.012 RESID 48 (S): -3.718 -0.284 1.712 0.938 -0.641 0.537 RESID 49 (G): 0.694 ----- 0.182 -0.158 ----- 0.411 RESID 50 (G): 0.759 ----- 0.181 -0.124 ----- 0.639 RESID 51 (A): 1.856 -0.666 0.148 1.343 -1.315 1.221 RESID 52 (S): -3.493 0.049 -0.084 0.519 -0.100 -0.429 RESID 53 (A): 0.171 0.043 -1.640 -0.939 1.021 -0.378 RESID 54 (L): -2.931 -0.214 -1.333 0.325 -0.032 -0.233 RESID 55 (P): ----- -0.168 ----- 2.940 -0.134 ----- RESID 56 (S): 1.005 -0.363 2.482 3.241 -1.751 0.164 RESID 57 (V): 4.219 -0.504 2.288 3.327 -2.519 0.697 RESID 58 (I): -3.188 0.023 -1.618 -1.498 -0.483 0.606 RESID 59 (S): 0.627 -0.179 1.602 1.176 -0.040 -1.409 RESID 60 (N): -0.066 -0.261 0.848 0.761 0.696 0.363 RESID 61 (I): -0.144 -0.145 -0.786 1.123 1.028 1.120 RESID 62 (Y): -0.693 -0.408 -0.645 0.913 0.696 1.058 RESID 63 (S): -3.893 -0.119 0.389 -0.780 -0.170 0.489 RESID 64 (G): 0.915 ----- -0.378 0.559 ----- -0.012 RESID 65 (V): 2.165 -0.468 2.229 1.593 0.376 0.724 RESID 66 (V): 1.958 0.199 2.025 0.811 0.995 0.413 RESID 67 (A): 3.327 -0.009 -0.324 0.357 -0.324 0.152 RESID 68 (S): -0.910 0.132 -0.482 0.909 0.303 0.196 RESID 69 (G): -0.269 ----- -0.477 0.649 ----- 0.462 RESID 70 (V): 0.416 -0.353 -0.581 1.309 -1.165 -0.583 RESID 71 (S): 2.584 -0.088 0.228 0.739 -0.244 0.154 RESID 72 (S): 0.891 0.009 -0.210 -0.521 -0.413 0.101 RESID 73 (N): -0.473 0.257 -0.636 0.673 -0.228 -0.128 RESID 74 (E): -1.042 -0.002 -0.875 0.196 1.889 0.121 RESID 75 (A): -2.196 -0.221 -0.669 -0.030 0.432 0.301 RESID 76 (L): -2.354 -0.032 -0.759 0.207 -1.290 0.694 RESID 77 (I): -2.033 -0.179 -1.138 -0.459 0.041 0.105 RESID 78 (Q): -0.422 -0.255 -0.505 1.196 0.104 -0.395 RESID 79 (A): -2.480 -0.167 -0.616 -0.224 -0.363 1.079 RESID 80 (L): -2.369 -0.059 -0.324 0.486 -0.090 0.767 RESID 81 (L): -1.044 0.087 0.809 -0.405 1.390 -0.465 RESID 82 (E): 5.588 -0.412 -0.899 2.137 0.231 0.500 RESID 83 (L): 0.388 -0.308 -0.627 0.307 0.126 0.711 RESID 84 (L): 1.436 -0.373 -0.363 1.983 1.740 0.202 RESID 85 (S): 0.774 -0.346 -0.249 2.419 -0.838 0.194 RESID 86 (A): -1.380 -0.415 -0.244 0.291 -1.242 0.617 RESID 87 (L): 0.543 -0.333 0.256 0.608 2.025 0.474 RESID 88 (V): 0.886 -0.384 0.564 1.776 -0.109 1.132 RESID 89 (H): 1.932 -0.313 1.583 1.417 1.822 0.847 RESID 90 (V): -0.277 -0.323 0.531 1.202 0.388 0.246 RESID 91 (L): -0.552 -0.280 0.106 0.109 1.728 0.820 RESID 92 (S): -0.618 0.006 -1.058 0.667 0.425 0.206 RESID 93 (S): -0.745 0.137 -1.311 -0.542 0.488 -0.128 RESID 94 (A): -0.732 0.388 -1.668 -1.505 2.445 0.391 RESID 95 (S): 1.596 0.621 -0.380 -1.358 1.853 0.677 RESID 96 (I): 6.104 -0.045 0.026 -0.902 -0.094 0.417 RESID 97 (G): -1.245 ----- -0.802 -0.154 ----- -0.193 RESID 98 (N): 0.918 -0.215 0.448 0.858 -1.061 0.056 RESID 99 (V): -0.119 -0.119 -1.234 -0.058 0.247 -0.055 RESID 100 (S): 3.048 0.100 -1.160 -0.689 0.796 0.141 RESID 101 (S): -6.783 -0.334 ----- 0.971 0.537 ----- RESID 102 (V): 3.995 -0.365 1.953 2.769 -0.553 0.603 RESID 103 (G): -0.657 ----- 1.169 0.779 ----- 0.440 RESID 104 (V): 0.171 -0.295 -0.822 1.095 0.106 -0.472 RESID 105 (D): -0.824 -0.173 0.707 -0.522 -2.134 -0.077 RESID 106 (S): 3.764 -0.126 0.021 0.350 -1.357 0.058 RESID 107 (T): 0.826 0.313 -0.446 0.220 -1.879 0.446 RESID 108 (L): 1.367 -0.048 0.637 1.500 -0.307 0.087 RESID 109 (N): -0.939 -0.204 -0.173 0.928 0.207 0.038 RESID 110 (V): 0.767 0.151 2.756 0.196 -0.356 0.301 RESID 111 (V): 4.763 -0.356 0.063 2.971 -0.265 0.674 RESID 112 (Q): 1.888 -0.338 0.070 1.108 1.893 0.904 RESID 113 (D): -0.389 -0.091 1.103 0.195 0.425 0.668 RESID 114 (S): -0.516 -0.044 -0.452 1.266 0.196 0.625 RESID 115 (V): -5.427 -0.184 0.273 1.499 0.171 0.083 RESID 116 (G): -0.967 ----- 0.339 0.329 ----- 0.081 RESID 117 (Q): -2.063 0.053 0.041 -0.067 0.907 -0.190 RESID 118 (Y): -2.319 -0.211 -2.513 -0.742 -0.931 -0.209 RESID 119 (V): -2.116 0.225 -2.430 -2.077 0.583 -0.780 DATA CS_STAT_INFO N RMS: 2.560 ppm Count: 117 Average Difference: 0.305 +/- 2.552 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 130 Average Difference: 0.118 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 1.125 ppm Count: 116 Average Difference: -0.111 +/- 1.124 ppm DATA CS_STAT_INFO CA RMS: 1.181 ppm Count: 118 Average Difference: -0.580 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 1.035 ppm Count: 103 Average Difference: -0.078 +/- 1.037 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 116 Average Difference: -0.152 +/- 0.502 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID -4 (S): CB 63.876 63.876 62.647 1.230 RESID -2 (N): N 118.808 118.808 118.077 0.731 RESID -2 (N): C 175.184 175.184 174.697 0.487 RESID -2 (N): CA 53.399 53.399 52.878 0.521 RESID -2 (N): H 8.307 8.307 8.207 0.100 RESID 2 (T): N 116.876 116.876 122.798 -5.922 RESID 2 (T): HA 4.348 4.348 4.391 -0.043 RESID 2 (T): C 174.600 174.600 174.606 -0.006 RESID 2 (T): CA 61.785 61.785 63.381 -1.596 RESID 2 (T): CB 69.800 69.800 68.996 0.804 RESID 2 (T): H 8.176 8.176 8.375 -0.199 RESID 3 (S): N 117.968 117.968 121.608 -3.640 RESID 3 (S): C 174.732 174.732 174.507 0.225 RESID 3 (S): CA 58.585 58.585 58.205 0.380 RESID 3 (S): H 8.248 8.248 8.349 -0.101 RESID 5 (G): N 108.381 108.381 109.526 -1.145 RESID 5 (G): C 173.728 173.728 173.452 0.276 RESID 5 (G): CA 45.215 45.215 45.298 -0.083 RESID 5 (G): H 8.134 8.134 8.413 -0.279 RESID 6 (Y): N 120.011 120.011 119.937 0.074 RESID 6 (Y): HA 4.464 4.464 4.959 -0.495 RESID 6 (Y): C 176.232 176.232 175.988 0.244 RESID 6 (Y): CA 58.175 58.175 58.099 0.076 RESID 6 (Y): CB 38.764 38.764 39.969 -1.205 RESID 6 (Y): H 8.096 8.096 8.061 0.035 RESID 7 (G): N 110.530 110.530 109.830 0.700 RESID 7 (G): C 173.772 173.772 172.678 1.094 RESID 7 (G): CA 45.222 45.222 44.976 0.246 RESID 7 (G): H 8.283 8.283 8.332 -0.049 RESID 8 (Y): N 120.132 120.132 114.713 5.419 RESID 8 (Y): HA 4.483 4.483 4.977 -0.494 RESID 8 (Y): C 176.420 176.420 175.220 1.200 RESID 8 (Y): CA 58.334 58.334 57.390 0.944 RESID 8 (Y): CB 38.745 38.745 40.056 -1.311 RESID 8 (Y): H 7.987 7.987 8.017 -0.030 RESID 9 (G): N 110.831 110.831 110.342 0.489 RESID 9 (G): C 174.335 174.335 173.904 0.431 RESID 9 (G): CA 45.449 45.449 44.886 0.562 RESID 9 (G): H 8.400 8.400 8.680 -0.280 RESID 10 (T): N 113.216 113.216 112.636 0.580 RESID 10 (T): HA 4.366 4.366 4.663 -0.297 RESID 10 (T): C 174.721 174.721 174.662 0.059 RESID 10 (T): CA 61.829 61.829 63.229 -1.400 RESID 10 (T): CB 69.881 69.881 70.444 -0.563 RESID 10 (T): H 8.012 8.012 7.982 0.030 RESID 11 (S): N 117.904 117.904 121.678 -3.774 RESID 11 (S): HA 4.414 4.414 4.450 -0.036 RESID 11 (S): C 174.335 174.335 174.204 0.131 RESID 11 (S): CA 58.363 58.363 58.189 0.174 RESID 11 (S): CB 63.911 63.911 63.654 0.257 RESID 11 (S): H 8.342 8.342 8.593 -0.251 RESID 12 (A): N 126.003 126.003 124.841 1.162 RESID 12 (A): HA 4.238 4.238 4.191 0.047 RESID 12 (A): C 177.468 177.468 176.421 1.047 RESID 12 (A): CA 52.772 52.772 52.530 0.242 RESID 12 (A): CB 19.088 19.088 18.685 0.403 RESID 12 (A): H 8.274 8.274 8.186 0.088 RESID 13 (A): N 122.954 122.954 125.358 -2.404 RESID 13 (A): HA 4.225 4.225 4.550 -0.325 RESID 13 (A): C 178.207 178.207 176.173 2.034 RESID 13 (A): CA 52.579 52.579 52.385 0.194 RESID 13 (A): CB 19.291 19.291 19.903 -0.612 RESID 13 (A): H 8.121 8.121 8.280 -0.159 RESID 14 (A): N 123.733 123.733 126.133 -2.400 RESID 14 (A): HA 4.257 4.257 4.353 -0.096 RESID 14 (A): C 178.227 178.227 175.966 2.261 RESID 14 (A): CA 52.749 52.749 52.880 -0.131 RESID 14 (A): CB 19.276 19.276 20.035 -0.759 RESID 14 (A): H 8.262 8.262 8.584 -0.322 RESID 15 (G): N 108.014 108.014 110.418 -2.404 RESID 15 (G): C 173.849 173.849 173.385 0.464 RESID 15 (G): CA 45.311 45.311 44.950 0.361 RESID 15 (G): H 8.239 8.239 8.397 -0.158 RESID 16 (A): N 123.529 123.529 125.738 -2.209 RESID 16 (A): HA 4.298 4.298 4.449 -0.151 RESID 16 (A): C 178.108 178.108 175.126 2.982 RESID 16 (A): CA 52.711 52.711 52.684 0.027 RESID 16 (A): CB 19.316 19.316 20.820 -1.504 RESID 16 (A): H 8.102 8.102 7.750 0.352 RESID 17 (G): N 108.099 108.099 110.476 -2.377 RESID 17 (G): C 174.081 174.081 173.866 0.215 RESID 17 (G): CA 45.235 45.235 45.244 -0.009 RESID 17 (G): H 8.356 8.356 8.555 -0.199 RESID 18 (V): N 119.220 119.220 121.387 -2.167 RESID 18 (V): HA 4.067 4.067 4.142 -0.075 RESID 18 (V): C 175.946 175.946 175.479 0.467 RESID 18 (V): CA 62.283 62.283 60.982 1.301 RESID 18 (V): CB 32.764 32.764 32.609 0.155 RESID 18 (V): H 7.899 7.899 8.308 -0.409 RESID 19 (A): N 127.804 127.804 120.050 7.754 RESID 19 (A): HA 4.287 4.287 3.244 1.043 RESID 19 (A): C 177.303 177.303 176.333 0.970 RESID 19 (A): CA 52.460 52.460 52.826 -0.366 RESID 19 (A): CB 19.299 19.299 16.656 2.643 RESID 19 (A): H 8.377 8.377 8.141 0.236 RESID 20 (A): N 123.602 123.602 119.792 3.810 RESID 20 (A): HA 4.279 4.279 4.363 -0.084 RESID 20 (A): C 178.086 178.086 178.217 -0.131 RESID 20 (A): CA 52.752 52.752 52.099 0.653 RESID 20 (A): CB 19.315 19.315 19.520 -0.205 RESID 20 (A): H 8.261 8.261 7.998 0.263 RESID 21 (G): N 108.033 108.033 106.978 1.055 RESID 21 (G): C 174.213 174.213 174.764 -0.551 RESID 21 (G): CA 45.291 45.291 44.990 0.301 RESID 21 (G): H 8.323 8.323 8.488 -0.165 RESID 22 (S): N 115.596 115.596 116.636 -1.040 RESID 22 (S): HA 4.369 4.369 4.704 -0.335 RESID 22 (S): C 175.328 175.328 172.989 2.339 RESID 22 (S): CA 58.686 58.686 57.911 0.775 RESID 22 (S): CB 63.915 63.915 63.480 0.435 RESID 22 (S): H 8.118 8.118 8.325 -0.207 RESID 23 (Y): N 121.490 121.490 119.311 2.179 RESID 23 (Y): HA 4.769 4.769 5.063 -0.294 RESID 23 (Y): C 175.890 175.890 174.404 1.486 RESID 23 (Y): CA 57.724 57.724 56.677 1.047 RESID 23 (Y): CB 37.863 37.863 39.989 -2.126 RESID 23 (Y): H 8.620 8.620 7.203 1.417 RESID 24 (A): N 121.940 121.940 125.745 -3.805 RESID 24 (A): HA 3.881 3.881 4.685 -0.804 RESID 24 (A): C 179.366 179.366 177.507 1.859 RESID 24 (A): CA 55.393 55.393 51.688 3.705 RESID 24 (A): CB 18.540 18.540 20.923 -2.383 RESID 24 (A): H 8.127 8.127 9.235 -1.108 RESID 25 (G): N 106.527 106.527 109.270 -2.743 RESID 25 (G): C 175.074 175.074 175.232 -0.158 RESID 25 (G): CA 47.197 47.197 47.382 -0.185 RESID 25 (G): H 8.647 8.647 8.380 0.267 RESID 26 (A): N 122.752 122.752 123.780 -1.028 RESID 26 (A): HA 4.027 4.027 4.182 -0.155 RESID 26 (A): C 177.490 177.490 178.847 -1.357 RESID 26 (A): CA 54.536 54.536 54.890 -0.354 RESID 26 (A): CB 18.976 18.976 18.520 0.456 RESID 26 (A): H 7.552 7.552 8.044 -0.492 RESID 27 (V): N 113.110 113.110 114.528 -1.418 RESID 27 (V): HA 3.461 3.461 3.963 -0.502 RESID 27 (V): C 179.366 179.366 178.007 1.359 RESID 27 (V): CA 65.563 65.563 65.022 0.541 RESID 27 (V): CB 32.095 32.095 31.351 0.744 RESID 27 (V): H 7.283 7.283 7.175 0.108 RESID 28 (N): N 119.671 119.671 120.397 -0.726 RESID 28 (N): HA 4.355 4.355 4.423 -0.068 RESID 28 (N): C 177.667 177.667 177.616 0.051 RESID 28 (N): CA 56.091 56.091 56.627 -0.536 RESID 28 (N): CB 38.320 38.320 37.928 0.392 RESID 28 (N): H 8.374 8.374 8.481 -0.107 RESID 29 (R): N 116.957 116.957 119.240 -2.283 RESID 29 (R): HA 4.118 4.118 4.099 0.019 RESID 29 (R): C 177.457 177.457 178.791 -1.334 RESID 29 (R): CA 58.695 58.695 58.748 -0.053 RESID 29 (R): CB 30.137 30.137 29.812 0.325 RESID 29 (R): H 7.860 7.860 8.032 -0.172 RESID 30 (L): N 121.060 121.060 118.840 2.220 RESID 30 (L): HA 3.954 3.954 4.134 -0.180 RESID 30 (L): C 174.975 174.975 177.610 -2.635 RESID 30 (L): CA 57.222 57.222 56.804 0.418 RESID 30 (L): CB 40.958 40.958 41.652 -0.694 RESID 30 (L): H 7.524 7.524 7.706 -0.182 RESID 31 (S): N 106.764 106.764 111.686 -4.922 RESID 31 (S): HA 4.523 4.523 4.410 0.113 RESID 31 (S): C 174.666 174.666 175.046 -0.380 RESID 31 (S): CA 57.680 57.680 58.951 -1.271 RESID 31 (S): CB 63.290 63.290 63.467 -0.177 RESID 31 (S): H 7.046 7.046 7.819 -0.773 RESID 32 (S): N 117.235 117.235 117.485 -0.250 RESID 32 (S): HA 4.383 4.383 4.577 -0.194 RESID 32 (S): C 174.677 174.677 175.227 -0.550 RESID 32 (S): CA 58.027 58.027 57.236 0.791 RESID 32 (S): CB 66.069 66.069 65.077 0.992 RESID 32 (S): H 7.721 7.721 7.409 0.312 RESID 33 (A): N 126.048 126.048 126.958 -0.910 RESID 33 (A): HA 4.098 4.098 4.089 0.009 RESID 33 (A): C 180.822 180.822 179.734 1.088 RESID 33 (A): CA 54.741 54.741 54.672 0.070 RESID 33 (A): CB 18.029 18.029 18.707 -0.678 RESID 33 (A): H 8.980 8.980 8.872 0.108 RESID 34 (E): N 117.978 117.978 119.260 -1.282 RESID 34 (E): HA 3.935 3.935 3.892 0.043 RESID 34 (E): C 178.560 178.560 178.702 -0.142 RESID 34 (E): CA 60.374 60.374 59.503 0.871 RESID 34 (E): CB 28.813 28.813 29.315 -0.502 RESID 34 (E): H 8.993 8.993 7.685 1.308 RESID 35 (A): N 123.748 123.748 121.264 2.484 RESID 35 (A): HA 4.051 4.051 4.207 -0.156 RESID 35 (A): C 179.101 179.101 179.481 -0.380 RESID 35 (A): CA 55.419 55.419 54.924 0.495 RESID 35 (A): CB 19.284 19.284 18.253 1.031 RESID 35 (A): H 7.443 7.443 8.088 -0.645 RESID 36 (A): N 118.503 118.503 120.661 -2.158 RESID 36 (A): HA 3.755 3.755 3.849 -0.094 RESID 36 (A): C 180.745 180.745 179.637 1.108 RESID 36 (A): CA 55.541 55.541 54.924 0.617 RESID 36 (A): CB 17.026 17.026 18.373 -1.347 RESID 36 (A): H 7.484 7.484 7.844 -0.360 RESID 37 (S): N 114.688 114.688 112.464 2.224 RESID 37 (S): HA 4.170 4.170 4.473 -0.303 RESID 37 (S): C 177.214 177.214 175.832 1.382 RESID 37 (S): CA 61.628 61.628 61.105 0.523 RESID 37 (S): CB 62.653 62.653 63.483 -0.831 RESID 37 (S): H 8.178 8.178 7.917 0.261 RESID 38 (R): N 123.817 123.817 121.029 2.788 RESID 38 (R): HA 4.004 4.004 4.200 -0.196 RESID 38 (R): C 179.564 179.564 177.457 2.107 RESID 38 (R): CA 60.657 60.657 58.412 2.245 RESID 38 (R): CB 31.813 31.813 30.618 1.195 RESID 38 (R): H 7.882 7.882 7.526 0.356 RESID 39 (V): N 120.446 120.446 119.132 1.314 RESID 39 (V): HA 3.329 3.329 3.646 -0.317 RESID 39 (V): C 178.505 178.505 177.595 0.910 RESID 39 (V): CA 68.194 68.194 66.298 1.896 RESID 39 (V): CB 31.570 31.570 31.970 -0.400 RESID 39 (V): H 8.543 8.543 8.389 0.154 RESID 40 (S): N 114.009 114.009 114.235 -0.226 RESID 40 (S): HA 4.080 4.080 4.042 0.038 RESID 40 (S): C 176.340 176.340 176.082 0.258 RESID 40 (S): CA 62.940 62.940 61.906 1.034 RESID 40 (S): CB 62.953 62.953 62.641 0.312 RESID 40 (S): H 8.602 8.602 8.083 0.519 RESID 41 (S): N 114.648 114.648 114.790 -0.142 RESID 41 (S): HA 4.333 4.333 4.482 -0.149 RESID 41 (S): C 174.390 174.390 174.732 -0.342 RESID 41 (S): CA 60.828 60.828 58.996 1.832 RESID 41 (S): CB 63.563 63.563 63.051 0.512 RESID 41 (S): H 8.003 8.003 7.818 0.185 RESID 42 (N): N 117.849 117.849 119.102 -1.253 RESID 42 (N): HA 4.964 4.964 4.881 0.083 RESID 42 (N): C 174.677 174.677 177.602 -2.925 RESID 42 (N): CA 55.363 55.363 54.000 1.363 RESID 42 (N): CB 42.266 42.266 40.485 1.781 RESID 42 (N): H 7.600 7.600 7.940 -0.340 RESID 43 (I): N 116.952 116.952 119.202 -2.250 RESID 43 (I): HA 3.671 3.671 3.697 -0.026 RESID 43 (I): C 176.773 176.773 176.931 -0.158 RESID 43 (I): CA 65.227 65.227 65.233 -0.006 RESID 43 (I): CB 37.410 37.410 37.074 0.336 RESID 43 (I): H 7.336 7.336 8.626 -1.290 RESID 44 (A): N 122.396 122.396 121.378 1.018 RESID 44 (A): HA 4.036 4.036 3.996 0.040 RESID 44 (A): C 180.304 180.304 179.002 1.302 RESID 44 (A): CA 55.388 55.388 54.771 0.617 RESID 44 (A): CB 17.488 17.488 17.863 -0.375 RESID 44 (A): H 8.617 8.617 8.429 0.188 RESID 45 (A): N 120.804 120.804 121.402 -0.598 RESID 45 (A): HA 4.053 4.053 4.299 -0.246 RESID 45 (A): C 180.591 180.591 179.402 1.189 RESID 45 (A): CA 54.752 54.752 54.524 0.228 RESID 45 (A): CB 18.617 18.617 19.097 -0.480 RESID 45 (A): H 7.913 7.913 7.793 0.120 RESID 46 (I): N 117.637 117.637 118.757 -1.120 RESID 46 (I): HA 3.628 3.628 3.854 -0.226 RESID 46 (I): C 177.612 177.612 177.968 -0.356 RESID 46 (I): CA 63.279 63.279 64.271 -0.992 RESID 46 (I): CB 37.660 37.660 37.875 -0.215 RESID 46 (I): H 7.313 7.313 7.434 -0.121 RESID 47 (A): N 121.493 121.493 121.152 0.341 RESID 47 (A): HA 3.944 3.944 4.054 -0.110 RESID 47 (A): C 178.538 178.538 178.104 0.434 RESID 47 (A): CA 55.387 55.387 54.484 0.903 RESID 47 (A): CB 18.979 18.979 18.759 0.220 RESID 47 (A): H 8.413 8.413 8.336 0.077 RESID 48 (S): N 109.024 109.024 112.322 -3.298 RESID 48 (S): HA 4.352 4.352 4.504 -0.152 RESID 48 (S): C 176.056 176.056 175.876 0.180 RESID 48 (S): CA 59.977 59.977 59.198 0.779 RESID 48 (S): CB 63.838 63.838 64.594 -0.756 RESID 48 (S): H 8.030 8.030 7.336 0.694 RESID 49 (G): N 108.121 108.121 108.780 -0.659 RESID 49 (G): C 174.820 174.820 175.677 -0.857 RESID 49 (G): CA 45.193 45.193 45.070 0.123 RESID 49 (G): H 8.048 8.048 8.411 -0.363 RESID 50 (G): N 111.955 111.955 109.404 2.551 RESID 50 (G): C 174.975 174.975 174.072 0.903 RESID 50 (G): CA 46.182 46.182 46.404 -0.222 RESID 50 (G): H 8.409 8.409 7.888 0.522 RESID 51 (A): N 126.247 126.247 122.762 3.485 RESID 51 (A): HA 3.819 3.819 4.672 -0.853 RESID 51 (A): C 179.697 179.697 179.313 0.384 RESID 51 (A): CA 55.060 55.060 52.352 2.708 RESID 51 (A): CB 18.279 18.279 20.010 -1.731 RESID 51 (A): H 9.119 9.119 7.975 1.144 RESID 52 (S): N 111.975 111.975 116.684 -4.709 RESID 52 (S): HA 4.222 4.222 4.186 0.036 RESID 52 (S): C 174.983 174.983 174.998 -0.015 RESID 52 (S): CA 60.814 60.814 61.232 -0.418 RESID 52 (S): CB 62.977 62.977 63.249 -0.272 RESID 52 (S): H 8.231 8.231 8.282 -0.051 RESID 53 (A): N 122.484 122.484 121.949 0.535 RESID 53 (A): HA 4.402 4.402 4.328 0.074 RESID 53 (A): C 177.391 177.391 178.501 -1.110 RESID 53 (A): CA 52.127 52.127 52.717 -0.590 RESID 53 (A): CB 19.946 19.946 18.537 1.409 RESID 53 (A): H 7.602 7.602 7.867 -0.265 RESID 54 (L): N 117.414 117.414 120.538 -3.124 RESID 54 (L): HA 3.879 3.879 4.060 -0.181 RESID 54 (L): C 174.434 174.434 176.020 -1.586 RESID 54 (L): CA 60.315 60.315 60.513 -0.198 RESID 54 (L): CB 39.620 39.620 39.534 0.086 RESID 54 (L): H 7.408 7.408 7.660 -0.252 RESID 55 (P): HA 4.191 4.191 4.312 -0.121 RESID 55 (P): CA 66.934 66.934 65.337 1.597 RESID 55 (P): CB 31.050 31.050 31.052 -0.002 RESID 56 (S): N 113.559 113.559 113.208 0.351 RESID 56 (S): HA 4.234 4.234 4.376 -0.142 RESID 56 (S): C 176.552 176.552 175.671 0.881 RESID 56 (S): CA 61.233 61.233 60.958 0.275 RESID 56 (S): CB 62.733 62.733 63.571 -0.838 RESID 56 (S): H 7.834 7.834 7.334 0.500 RESID 57 (V): N 123.292 123.292 121.106 2.186 RESID 57 (V): HA 3.743 3.743 3.983 -0.240 RESID 57 (V): C 178.042 178.042 177.230 0.812 RESID 57 (V): CA 66.460 66.460 65.205 1.255 RESID 57 (V): CB 31.768 31.768 32.423 -0.655 RESID 57 (V): H 8.263 8.263 7.801 0.462 RESID 58 (I): N 118.510 118.510 120.057 -1.547 RESID 58 (I): HA 3.684 3.684 3.695 -0.011 RESID 58 (I): C 176.221 176.221 178.138 -1.917 RESID 58 (I): CA 65.082 65.082 65.896 -0.814 RESID 58 (I): CB 37.349 37.349 37.830 -0.481 RESID 58 (I): H 8.873 8.873 8.306 0.567 RESID 59 (S): N 114.238 114.238 112.674 1.564 RESID 59 (S): HA 4.305 4.305 4.663 -0.358 RESID 59 (S): C 177.534 177.534 176.259 1.275 RESID 59 (S): CA 61.586 61.586 60.493 1.093 RESID 59 (S): CB 62.951 62.951 63.236 -0.285 RESID 59 (S): H 7.388 7.388 8.587 -1.199 RESID 60 (N): N 120.810 120.810 121.002 -0.192 RESID 60 (N): HA 4.360 4.360 4.651 -0.291 RESID 60 (N): C 178.616 178.616 177.632 0.984 RESID 60 (N): CA 56.715 56.715 55.769 0.946 RESID 60 (N): CB 38.996 38.996 38.681 0.315 RESID 60 (N): H 8.147 8.147 7.820 0.327 RESID 61 (I): N 121.116 121.116 120.734 0.382 RESID 61 (I): HA 3.521 3.521 3.648 -0.127 RESID 61 (I): C 176.972 176.972 177.551 -0.579 RESID 61 (I): CA 66.562 66.562 65.311 1.251 RESID 61 (I): CB 39.006 39.006 37.976 1.030 RESID 61 (I): H 8.642 8.642 7.862 0.780 RESID 62 (Y): N 119.953 119.953 120.472 -0.519 RESID 62 (Y): HA 3.623 3.623 3.981 -0.358 RESID 62 (Y): C 176.828 176.828 177.603 -0.775 RESID 62 (Y): CA 63.083 63.083 61.573 1.510 RESID 62 (Y): CB 38.975 38.975 38.274 0.701 RESID 62 (Y): H 9.192 9.192 7.795 1.397 RESID 63 (S): N 111.464 111.464 113.982 -2.518 RESID 63 (S): HA 4.035 4.035 4.264 -0.229 RESID 63 (S): C 177.325 177.325 177.052 0.273 RESID 63 (S): CA 62.027 62.027 61.185 0.842 RESID 63 (S): CB 62.565 62.565 62.287 0.278 RESID 63 (S): H 8.320 8.320 7.924 0.396 RESID 64 (G): N 110.383 110.383 109.370 1.013 RESID 64 (G): C 175.581 175.581 176.225 -0.644 RESID 64 (G): CA 47.314 47.314 46.405 0.909 RESID 64 (G): H 7.724 7.724 7.257 0.467 RESID 65 (V): N 124.665 124.665 122.123 2.542 RESID 65 (V): HA 3.244 3.244 3.640 -0.396 RESID 65 (V): C 180.072 180.072 177.134 2.938 RESID 65 (V): CA 67.004 67.004 64.613 2.391 RESID 65 (V): CB 31.708 31.708 31.916 -0.208 RESID 65 (V): H 8.584 8.584 7.520 1.064 RESID 66 (V): N 120.803 120.803 118.310 2.493 RESID 66 (V): HA 3.723 3.723 3.566 0.157 RESID 66 (V): C 179.829 179.829 177.009 2.820 RESID 66 (V): CA 66.215 66.215 65.258 0.957 RESID 66 (V): CB 31.755 31.755 31.481 0.274 RESID 66 (V): H 8.305 8.305 7.451 0.854 RESID 67 (A): N 123.266 123.266 120.255 3.011 RESID 67 (A): HA 4.164 4.164 4.154 0.010 RESID 67 (A): C 178.560 178.560 178.429 0.131 RESID 67 (A): CA 54.424 54.424 54.116 0.308 RESID 67 (A): CB 18.011 18.011 18.380 -0.368 RESID 67 (A): H 7.979 7.979 7.464 0.515 RESID 68 (S): N 112.669 112.669 114.472 -1.803 RESID 68 (S): HA 4.436 4.436 4.377 0.059 RESID 68 (S): C 174.555 174.555 175.513 -0.958 RESID 68 (S): CA 59.634 59.634 59.181 0.453 RESID 68 (S): CB 63.943 63.943 64.129 -0.186 RESID 68 (S): H 7.674 7.674 7.439 0.235 RESID 69 (G): N 109.146 109.146 110.195 -1.049 RESID 69 (G): C 173.904 173.904 173.542 0.362 RESID 69 (G): CA 45.231 45.231 44.826 0.405 RESID 69 (G): H 7.939 7.939 7.592 0.347 RESID 70 (V): N 119.926 119.926 119.932 -0.006 RESID 70 (V): HA 3.910 3.910 4.309 -0.399 RESID 70 (V): C 174.997 174.997 175.915 -0.918 RESID 70 (V): CA 62.284 62.284 61.004 1.280 RESID 70 (V): CB 32.424 32.424 33.546 -1.122 RESID 70 (V): H 6.723 6.723 7.412 -0.689 RESID 71 (S): N 120.581 120.581 119.254 1.327 RESID 71 (S): HA 4.386 4.386 4.403 -0.017 RESID 71 (S): C 175.559 175.559 175.537 0.022 RESID 71 (S): CA 58.441 58.441 57.749 0.692 RESID 71 (S): CB 64.632 64.632 64.076 0.556 RESID 71 (S): H 8.577 8.577 8.574 0.003 RESID 72 (S): N 117.898 117.898 121.889 -3.991 RESID 72 (S): HA 4.083 4.083 4.074 0.009 RESID 72 (S): C 176.255 176.255 176.448 -0.193 RESID 72 (S): CA 61.586 61.586 61.864 -0.278 RESID 72 (S): CB 62.622 62.622 63.146 -0.524 RESID 72 (S): H 8.889 8.889 8.742 0.147 RESID 73 (N): N 118.976 118.976 118.826 0.150 RESID 73 (N): HA 4.657 4.657 4.417 0.240 RESID 73 (N): C 176.506 176.506 177.343 -0.837 RESID 73 (N): CA 56.061 56.061 55.706 0.355 RESID 73 (N): CB 38.000 38.000 38.557 -0.557 RESID 73 (N): H 8.519 8.519 7.759 0.760 RESID 74 (E): N 118.543 118.543 119.961 -1.418 RESID 74 (E): HA 4.110 4.110 4.186 -0.076 RESID 74 (E): C 176.994 176.994 178.259 -1.265 RESID 74 (E): CA 58.026 58.026 58.281 -0.255 RESID 74 (E): CB 31.363 31.363 29.614 1.749 RESID 74 (E): H 7.768 7.768 7.470 0.298 RESID 75 (A): N 121.901 121.901 123.946 -2.045 RESID 75 (A): HA 3.690 3.690 3.897 -0.207 RESID 75 (A): C 178.318 178.318 179.295 -0.977 RESID 75 (A): CA 55.228 55.228 55.399 -0.171 RESID 75 (A): CB 18.641 18.641 18.338 0.303 RESID 75 (A): H 8.069 8.069 8.621 -0.552 RESID 76 (L): N 117.360 117.360 119.824 -2.464 RESID 76 (L): HA 4.110 4.110 4.249 -0.139 RESID 76 (L): C 177.854 177.854 178.648 -0.794 RESID 76 (L): CA 58.014 58.014 57.880 0.134 RESID 76 (L): CB 40.768 40.768 42.062 -1.294 RESID 76 (L): H 8.121 8.121 7.656 0.465 RESID 77 (I): N 116.714 116.714 118.929 -2.215 RESID 77 (I): HA 3.452 3.452 3.622 -0.170 RESID 77 (I): C 176.883 176.883 178.353 -1.470 RESID 77 (I): CA 64.258 64.258 64.921 -0.662 RESID 77 (I): CB 36.742 36.742 37.051 -0.309 RESID 77 (I): H 7.607 7.607 7.567 0.040 RESID 78 (Q): N 119.338 119.338 119.585 -0.247 RESID 78 (Q): HA 3.632 3.632 3.912 -0.280 RESID 78 (Q): C 177.521 177.521 178.027 -0.506 RESID 78 (Q): CA 60.320 60.320 59.427 0.893 RESID 78 (Q): CB 28.175 28.175 28.441 -0.266 RESID 78 (Q): H 8.119 8.119 8.736 -0.617 RESID 79 (A): N 119.218 119.218 123.030 -3.812 RESID 79 (A): HA 3.872 3.872 4.037 -0.165 RESID 79 (A): C 179.311 179.311 179.997 -0.686 RESID 79 (A): CA 54.825 54.825 55.159 -0.334 RESID 79 (A): CB 17.819 17.819 18.166 -0.347 RESID 79 (A): H 8.639 8.639 7.632 1.007 RESID 80 (L): N 116.262 116.262 118.624 -2.362 RESID 80 (L): HA 3.899 3.899 4.105 -0.206 RESID 80 (L): C 178.914 178.914 179.256 -0.342 RESID 80 (L): CA 58.011 58.011 57.387 0.624 RESID 80 (L): CB 41.615 41.615 40.743 0.872 RESID 80 (L): H 8.450 8.450 7.885 0.565 RESID 81 (L): N 118.995 118.995 120.328 -1.333 RESID 81 (L): HA 3.972 3.972 3.858 0.114 RESID 81 (L): C 180.127 180.127 179.304 0.823 RESID 81 (L): CA 57.983 57.983 58.444 -0.461 RESID 81 (L): CB 42.543 42.543 41.264 1.279 RESID 81 (L): H 8.151 8.151 8.268 -0.117 RESID 82 (E): N 124.890 124.890 118.541 6.349 RESID 82 (E): HA 3.633 3.633 4.013 -0.380 RESID 82 (E): C 178.505 178.505 179.458 -0.953 RESID 82 (E): CA 61.300 61.300 59.088 2.212 RESID 82 (E): CB 29.779 29.779 29.536 0.243 RESID 82 (E): H 8.659 8.659 8.262 0.397 RESID 83 (L): N 121.487 121.487 121.277 0.210 RESID 83 (L): HA 3.820 3.820 4.115 -0.295 RESID 83 (L): C 178.163 178.163 178.821 -0.658 RESID 83 (L): CA 58.155 58.155 57.780 0.375 RESID 83 (L): CB 41.634 41.634 41.534 0.100 RESID 83 (L): H 8.658 8.658 7.815 0.843 RESID 84 (L): N 118.904 118.904 117.915 0.989 RESID 84 (L): HA 3.786 3.786 4.166 -0.380 RESID 84 (L): C 178.064 178.064 179.182 -1.118 RESID 84 (L): CA 58.663 58.663 57.117 1.546 RESID 84 (L): CB 42.205 42.205 40.427 1.778 RESID 84 (L): H 8.803 8.803 8.597 0.206 RESID 85 (S): N 114.347 114.347 113.472 0.875 RESID 85 (S): HA 4.211 4.211 4.478 -0.267 RESID 85 (S): C 174.633 174.633 175.443 -0.810 RESID 85 (S): CA 62.957 62.957 59.538 3.418 RESID 85 (S): CB 62.947 62.947 63.462 -0.515 RESID 85 (S): H 7.879 7.879 7.799 0.080 RESID 86 (A): N 124.206 124.206 125.657 -1.451 RESID 86 (A): HA 3.770 3.770 4.131 -0.361 RESID 86 (A): C 178.538 178.538 179.061 -0.523 RESID 86 (A): CA 55.366 55.366 55.178 0.188 RESID 86 (A): CB 17.344 17.344 18.628 -1.284 RESID 86 (A): H 8.199 8.199 7.624 0.575 RESID 87 (L): N 116.463 116.463 115.766 0.697 RESID 87 (L): HA 3.821 3.821 4.189 -0.368 RESID 87 (L): C 178.709 178.709 178.525 0.184 RESID 87 (L): CA 58.354 58.354 57.793 0.561 RESID 87 (L): CB 42.594 42.594 40.294 2.300 RESID 87 (L): H 8.140 8.140 7.666 0.474 RESID 88 (V): N 118.854 118.854 118.861 -0.007 RESID 88 (V): HA 3.403 3.403 3.749 -0.346 RESID 88 (V): C 177.766 177.766 177.207 0.559 RESID 88 (V): CA 66.665 66.665 64.905 1.760 RESID 88 (V): CB 31.447 31.447 31.811 -0.363 RESID 88 (V): H 8.716 8.716 7.769 0.947 RESID 89 (H): N 121.227 121.227 119.591 1.636 RESID 89 (H): HA 4.039 4.039 4.329 -0.290 RESID 89 (H): C 178.880 178.880 177.772 1.108 RESID 89 (H): CA 61.322 61.322 59.934 1.388 RESID 89 (H): CB 31.748 31.748 30.136 1.612 RESID 89 (H): H 8.664 8.664 7.680 0.984 RESID 90 (V): N 118.094 118.094 118.845 -0.751 RESID 90 (V): HA 3.567 3.567 3.909 -0.342 RESID 90 (V): C 177.733 177.733 177.606 0.127 RESID 90 (V): CA 66.830 66.830 65.768 1.062 RESID 90 (V): CB 31.600 31.600 30.952 0.648 RESID 90 (V): H 7.994 7.994 7.807 0.187 RESID 91 (L): N 119.672 119.672 121.490 -1.818 RESID 91 (L): HA 3.832 3.832 4.118 -0.286 RESID 91 (L): C 178.869 178.869 178.699 0.170 RESID 91 (L): CA 57.758 57.758 57.635 0.123 RESID 91 (L): CB 41.939 41.939 40.032 1.907 RESID 91 (L): H 8.393 8.393 7.777 0.616 RESID 92 (S): N 113.554 113.554 113.112 0.442 RESID 92 (S): HA 4.297 4.297 4.232 0.065 RESID 92 (S): C 174.500 174.500 175.622 -1.122 RESID 92 (S): CA 61.410 61.410 60.561 0.849 RESID 92 (S): CB 63.254 63.254 62.914 0.340 RESID 92 (S): H 7.900 7.900 7.699 0.201 RESID 93 (S): N 115.055 115.055 115.125 -0.070 RESID 93 (S): HA 4.704 4.704 4.638 0.066 RESID 93 (S): C 173.044 173.044 174.471 -1.427 RESID 93 (S): CA 57.967 57.967 58.536 -0.569 RESID 93 (S): CB 64.574 64.574 64.299 0.275 RESID 93 (S): H 7.420 7.420 7.469 -0.049 RESID 94 (A): N 124.504 124.504 125.754 -1.250 RESID 94 (A): HA 4.629 4.629 4.267 0.362 RESID 94 (A): C 176.199 176.199 177.578 -1.379 RESID 94 (A): CA 51.469 51.469 53.208 -1.739 RESID 94 (A): CB 21.620 21.620 19.048 2.572 RESID 94 (A): H 7.476 7.476 7.173 0.303 RESID 95 (S): N 115.739 115.739 112.747 2.992 RESID 95 (S): HA 4.758 4.758 4.106 0.652 RESID 95 (S): C 174.136 174.136 174.044 0.092 RESID 95 (S): CA 57.343 57.343 58.755 -1.412 RESID 95 (S): CB 63.303 63.303 60.987 2.316 RESID 95 (S): H 8.483 8.483 7.854 0.628 RESID 96 (I): N 128.288 128.288 122.036 6.252 RESID 96 (I): HA 3.993 3.993 4.106 -0.113 RESID 96 (I): C 175.868 175.868 176.797 -0.929 RESID 96 (I): CA 61.362 61.362 61.588 -0.226 RESID 96 (I): CB 38.613 38.613 39.361 -0.748 RESID 96 (I): H 8.869 8.869 8.194 0.675 RESID 97 (G): N 115.495 115.495 116.133 -0.638 RESID 97 (G): C 173.022 173.022 173.245 -0.223 RESID 97 (G): CA 44.870 44.870 44.564 0.306 RESID 97 (G): H 8.272 8.272 8.440 -0.168 RESID 98 (N): N 120.819 120.819 118.682 2.137 RESID 98 (N): HA 4.648 4.648 4.827 -0.179 RESID 98 (N): C 174.809 174.809 174.377 0.432 RESID 98 (N): CA 53.426 53.426 52.475 0.951 RESID 98 (N): CB 38.665 38.665 40.156 -1.490 RESID 98 (N): H 8.420 8.420 8.371 0.049 RESID 99 (V): N 122.960 122.960 124.555 -1.595 RESID 99 (V): HA 4.174 4.174 4.255 -0.081 RESID 99 (V): C 174.500 174.500 175.784 -1.284 RESID 99 (V): CA 61.368 61.368 61.754 -0.386 RESID 99 (V): CB 33.406 33.406 33.202 0.204 RESID 99 (V): H 8.292 8.292 8.353 -0.061 RESID 100 (S): N 120.723 120.723 121.306 -0.583 RESID 100 (S): HA 4.756 4.756 4.616 0.140 RESID 100 (S): C 174.235 174.235 175.466 -1.231 RESID 100 (S): CA 56.687 56.687 57.819 -1.132 RESID 100 (S): CB 64.904 64.904 63.962 0.941 RESID 100 (S): H 8.644 8.644 8.526 0.118 RESID 101 (S): N 117.236 117.236 120.214 -2.978 RESID 101 (S): HA 4.130 4.130 4.509 -0.379 RESID 101 (S): CA 59.000 59.000 58.393 0.607 RESID 101 (S): CB 63.104 63.104 62.754 0.350 RESID 102 (V): N 124.874 124.874 122.145 2.729 RESID 102 (V): HA 3.821 3.821 4.192 -0.371 RESID 102 (V): C 177.545 177.545 176.100 1.445 RESID 102 (V): CA 64.582 64.582 61.500 3.082 RESID 102 (V): CB 31.480 31.480 32.237 -0.757 RESID 102 (V): H 8.090 8.090 7.574 0.516 RESID 103 (G): N 114.589 114.589 115.199 -0.610 RESID 103 (G): C 176.387 176.387 175.622 0.765 RESID 103 (G): CA 45.686 45.686 44.983 0.703 RESID 103 (G): H 9.051 9.051 8.763 0.288 RESID 104 (V): N 121.976 121.976 121.059 0.917 RESID 104 (V): HA 3.348 3.348 3.649 -0.301 RESID 104 (V): C 176.045 176.045 177.095 -1.050 RESID 104 (V): CA 65.889 65.889 64.372 1.517 RESID 104 (V): CB 31.265 31.265 31.268 -0.003 RESID 104 (V): H 7.753 7.753 8.216 -0.463 RESID 105 (D): N 117.868 117.868 118.862 -0.994 RESID 105 (D): HA 4.151 4.151 4.303 -0.152 RESID 105 (D): C 178.406 178.406 177.759 0.647 RESID 105 (D): CA 56.710 56.710 57.295 -0.586 RESID 105 (D): CB 38.652 38.652 40.868 -2.216 RESID 105 (D): H 8.719 8.719 8.740 -0.021 RESID 106 (S): N 117.500 117.500 112.854 4.646 RESID 106 (S): HA 4.306 4.306 4.377 -0.071 RESID 106 (S): C 176.784 176.784 176.662 0.122 RESID 106 (S): CA 61.523 61.523 61.357 0.166 RESID 106 (S): CB 62.480 62.480 63.397 -0.917 RESID 106 (S): H 7.685 7.685 7.766 -0.081 RESID 107 (T): N 121.741 121.741 120.733 1.008 RESID 107 (T): HA 4.373 4.373 4.119 0.254 RESID 107 (T): C 176.227 176.227 175.961 0.266 RESID 107 (T): CA 66.648 66.648 65.558 1.090 RESID 107 (T): CB 66.884 66.884 68.556 -1.672 RESID 107 (T): H 8.024 8.024 7.420 0.604 RESID 108 (L): N 122.175 122.175 120.548 1.627 RESID 108 (L): HA 3.916 3.916 4.035 -0.119 RESID 108 (L): C 178.560 178.560 178.007 0.553 RESID 108 (L): CA 59.169 59.169 57.055 2.114 RESID 108 (L): CB 41.029 41.029 41.313 -0.284 RESID 108 (L): H 8.475 8.475 8.172 0.303 RESID 109 (N): N 116.499 116.499 117.958 -1.459 RESID 109 (N): HA 4.486 4.486 4.436 0.050 RESID 109 (N): C 177.181 177.181 177.328 -0.147 RESID 109 (N): CA 56.499 56.499 56.250 0.249 RESID 109 (N): CB 38.985 38.985 38.502 0.484 RESID 109 (N): H 7.567 7.567 7.532 0.035 RESID 110 (V): N 121.382 121.382 120.009 1.373 RESID 110 (V): HA 3.877 3.877 3.840 0.037 RESID 110 (V): C 180.116 180.116 177.530 2.586 RESID 110 (V): CA 66.236 66.236 65.233 1.003 RESID 110 (V): CB 31.560 31.560 31.837 -0.277 RESID 110 (V): H 7.978 7.978 7.425 0.553 RESID 111 (V): N 123.748 123.748 120.398 3.350 RESID 111 (V): HA 3.358 3.358 3.848 -0.490 RESID 111 (V): C 177.424 177.424 177.061 0.363 RESID 111 (V): CA 68.182 68.182 64.722 3.460 RESID 111 (V): CB 31.106 31.106 31.870 -0.764 RESID 111 (V): H 8.228 8.228 7.525 0.703 RESID 112 (Q): N 120.331 120.331 118.500 1.831 RESID 112 (Q): HA 3.598 3.598 3.974 -0.376 RESID 112 (Q): C 178.329 178.329 178.363 -0.034 RESID 112 (Q): CA 60.309 60.309 59.289 1.020 RESID 112 (Q): CB 30.141 30.141 28.351 1.790 RESID 112 (Q): H 8.719 8.719 7.678 1.041 RESID 113 (D): N 117.931 117.931 117.809 0.122 RESID 113 (D): HA 4.350 4.350 4.528 -0.178 RESID 113 (D): C 178.406 178.406 177.820 0.586 RESID 113 (D): CA 57.029 57.029 56.206 0.822 RESID 113 (D): CB 41.294 41.294 41.036 0.258 RESID 113 (D): H 8.410 8.410 7.677 0.733 RESID 114 (S): N 113.798 113.798 114.882 -1.084 RESID 114 (S): HA 4.310 4.310 4.370 -0.060 RESID 114 (S): C 175.416 175.416 176.128 -0.712 RESID 114 (S): CA 61.981 61.981 60.987 0.994 RESID 114 (S): CB 63.618 63.618 63.971 -0.353 RESID 114 (S): H 7.973 7.973 7.618 0.355 RESID 115 (V): N 115.306 115.306 120.633 -5.327 RESID 115 (V): HA 4.207 4.207 4.485 -0.278 RESID 115 (V): C 177.325 177.325 176.982 0.343 RESID 115 (V): CA 63.264 63.264 61.115 2.149 RESID 115 (V): CB 32.367 32.367 32.172 0.195 RESID 115 (V): H 8.090 8.090 7.527 0.563 RESID 116 (G): N 107.952 107.952 109.673 -1.721 RESID 116 (G): C 175.129 175.129 174.962 0.167 RESID 116 (G): CA 47.830 47.830 47.561 0.269 RESID 116 (G): H 7.991 7.991 8.017 -0.026 RESID 117 (Q): N 116.191 116.191 118.076 -1.885 RESID 117 (Q): HA 4.053 4.053 3.996 0.057 RESID 117 (Q): C 176.056 176.056 176.409 -0.353 RESID 117 (Q): CA 57.056 57.056 57.415 -0.359 RESID 117 (Q): CB 28.492 28.492 27.615 0.877 RESID 117 (Q): H 7.721 7.721 8.232 -0.511 RESID 118 (Y): N 116.504 116.504 116.659 -0.155 RESID 118 (Y): HA 4.226 4.226 4.413 -0.187 RESID 118 (Y): C 174.919 174.919 177.027 -2.108 RESID 118 (Y): CA 58.651 58.651 59.114 -0.463 RESID 118 (Y): CB 38.991 38.991 39.600 -0.609 RESID 118 (Y): H 7.685 7.685 8.026 -0.341 RESID 119 (V): N 115.145 115.145 115.964 -0.819 RESID 119 (V): HA 4.194 4.194 4.039 0.155 RESID 119 (V): C 174.666 174.666 176.450 -1.784 RESID 119 (V): CA 61.962 61.962 63.871 -1.909 RESID 119 (V): CB 32.617 32.617 32.315 0.302 RESID 119 (V): H 7.132 7.132 7.455 -0.323 N HA C CA CB H RESID -2 (N): 0.731 ----- 0.487 0.521 ----- 0.100 RESID 2 (T): -5.922 -0.043 -0.006 -1.596 0.804 -0.199 RESID 3 (S): -3.640 ----- 0.225 0.380 ----- -0.101 RESID 5 (G): -1.145 ----- 0.276 -0.083 ----- -0.279 RESID 6 (Y): 0.074 -0.495 0.244 0.076 -1.205 0.035 RESID 7 (G): 0.700 ----- 1.094 0.246 ----- -0.049 RESID 8 (Y): 5.419 -0.494 1.200 0.944 -1.311 -0.030 RESID 9 (G): 0.489 ----- 0.431 0.562 ----- -0.280 RESID 10 (T): 0.580 -0.297 0.059 -1.400 -0.563 0.030 RESID 11 (S): -3.774 -0.036 0.131 0.174 0.257 -0.251 RESID 12 (A): 1.162 0.047 1.047 0.242 0.403 0.088 RESID 13 (A): -2.404 -0.325 2.034 0.194 -0.612 -0.159 RESID 14 (A): -2.400 -0.096 2.261 -0.131 -0.759 -0.322 RESID 15 (G): -2.404 ----- 0.464 0.361 ----- -0.158 RESID 16 (A): -2.209 -0.151 2.982 0.027 -1.504 0.352 RESID 17 (G): -2.377 ----- 0.215 -0.009 ----- -0.199 RESID 18 (V): -2.167 -0.075 0.467 1.301 0.155 -0.409 RESID 19 (A): 7.754 1.043 0.970 -0.366 2.643 0.236 RESID 20 (A): 3.810 -0.084 -0.131 0.653 -0.205 0.263 RESID 21 (G): 1.055 ----- -0.551 0.301 ----- -0.165 RESID 22 (S): -1.040 -0.335 2.339 0.775 0.435 -0.207 RESID 23 (Y): 2.179 -0.294 1.486 1.047 -2.126 1.417 RESID 24 (A): -3.805 -0.804 1.859 3.705 -2.383 -1.108 RESID 25 (G): -2.743 ----- -0.158 -0.185 ----- 0.267 RESID 26 (A): -1.028 -0.155 -1.357 -0.354 0.456 -0.492 RESID 27 (V): -1.418 -0.502 1.359 0.541 0.744 0.108 RESID 28 (N): -0.726 -0.068 0.051 -0.536 0.392 -0.107 RESID 29 (R): -2.283 0.019 -1.334 -0.053 0.325 -0.172 RESID 30 (L): 2.220 -0.180 -2.635 0.418 -0.694 -0.182 RESID 31 (S): -4.922 0.113 -0.380 -1.271 -0.177 -0.773 RESID 32 (S): -0.250 -0.194 -0.550 0.791 0.992 0.312 RESID 33 (A): -0.910 0.009 1.088 0.070 -0.678 0.108 RESID 34 (E): -1.282 0.043 -0.142 0.871 -0.502 1.308 RESID 35 (A): 2.484 -0.156 -0.380 0.495 1.031 -0.645 RESID 36 (A): -2.158 -0.094 1.108 0.617 -1.347 -0.360 RESID 37 (S): 2.224 -0.303 1.382 0.523 -0.831 0.261 RESID 38 (R): 2.788 -0.196 2.107 2.245 1.195 0.356 RESID 39 (V): 1.314 -0.317 0.910 1.896 -0.400 0.154 RESID 40 (S): -0.226 0.038 0.258 1.034 0.312 0.519 RESID 41 (S): -0.142 -0.149 -0.342 1.832 0.512 0.185 RESID 42 (N): -1.253 0.083 -2.925 1.363 1.781 -0.340 RESID 43 (I): -2.250 -0.026 -0.158 -0.006 0.336 -1.290 RESID 44 (A): 1.018 0.040 1.302 0.617 -0.375 0.188 RESID 45 (A): -0.598 -0.246 1.189 0.228 -0.480 0.120 RESID 46 (I): -1.120 -0.226 -0.356 -0.992 -0.215 -0.121 RESID 47 (A): 0.341 -0.110 0.434 0.903 0.220 0.077 RESID 48 (S): -3.298 -0.152 0.180 0.779 -0.756 0.694 RESID 49 (G): -0.659 ----- -0.857 0.123 ----- -0.363 RESID 50 (G): 2.551 ----- 0.903 -0.222 ----- 0.522 RESID 51 (A): 3.485 -0.853 0.384 2.708 -1.731 1.144 RESID 52 (S): -4.709 0.036 -0.015 -0.418 -0.272 -0.051 RESID 53 (A): 0.535 0.074 -1.110 -0.590 1.409 -0.265 RESID 54 (L): -3.124 -0.181 -1.586 -0.198 0.086 -0.252 RESID 55 (P): ----- -0.121 ----- 1.597 -0.002 ----- RESID 56 (S): 0.351 -0.142 0.881 0.275 -0.838 0.500 RESID 57 (V): 2.186 -0.240 0.812 1.255 -0.655 0.462 RESID 58 (I): -1.547 -0.011 -1.917 -0.814 -0.481 0.567 RESID 59 (S): 1.564 -0.358 1.275 1.093 -0.285 -1.199 RESID 60 (N): -0.192 -0.291 0.984 0.946 0.315 0.327 RESID 61 (I): 0.382 -0.127 -0.579 1.251 1.030 0.780 RESID 62 (Y): -0.519 -0.358 -0.775 1.510 0.701 1.397 RESID 63 (S): -2.518 -0.229 0.273 0.842 0.278 0.396 RESID 64 (G): 1.013 ----- -0.644 0.909 ----- 0.467 RESID 65 (V): 2.542 -0.396 2.938 2.391 -0.208 1.064 RESID 66 (V): 2.493 0.157 2.820 0.957 0.274 0.854 RESID 67 (A): 3.011 0.010 0.131 0.308 -0.368 0.515 RESID 68 (S): -1.803 0.059 -0.958 0.453 -0.186 0.235 RESID 69 (G): -1.049 ----- 0.362 0.405 ----- 0.347 RESID 70 (V): -0.006 -0.399 -0.918 1.280 -1.122 -0.689 RESID 71 (S): 1.327 -0.017 0.022 0.692 0.556 0.003 RESID 72 (S): -3.991 0.009 -0.193 -0.278 -0.524 0.147 RESID 73 (N): 0.150 0.240 -0.837 0.355 -0.557 0.760 RESID 74 (E): -1.418 -0.076 -1.265 -0.255 1.749 0.298 RESID 75 (A): -2.045 -0.207 -0.977 -0.171 0.303 -0.552 RESID 76 (L): -2.464 -0.139 -0.794 0.134 -1.294 0.465 RESID 77 (I): -2.215 -0.170 -1.470 -0.662 -0.309 0.040 RESID 78 (Q): -0.247 -0.280 -0.506 0.893 -0.266 -0.617 RESID 79 (A): -3.812 -0.165 -0.686 -0.334 -0.347 1.007 RESID 80 (L): -2.362 -0.206 -0.342 0.624 0.872 0.565 RESID 81 (L): -1.333 0.114 0.823 -0.461 1.279 -0.117 RESID 82 (E): 6.349 -0.380 -0.953 2.212 0.243 0.397 RESID 83 (L): 0.210 -0.295 -0.658 0.375 0.100 0.843 RESID 84 (L): 0.989 -0.380 -1.118 1.546 1.778 0.206 RESID 85 (S): 0.875 -0.267 -0.810 3.418 -0.515 0.080 RESID 86 (A): -1.451 -0.361 -0.523 0.188 -1.284 0.575 RESID 87 (L): 0.697 -0.368 0.184 0.561 2.300 0.474 RESID 88 (V): -0.007 -0.346 0.559 1.760 -0.363 0.947 RESID 89 (H): 1.636 -0.290 1.108 1.388 1.612 0.984 RESID 90 (V): -0.751 -0.342 0.127 1.062 0.648 0.187 RESID 91 (L): -1.818 -0.286 0.170 0.123 1.907 0.616 RESID 92 (S): 0.442 0.065 -1.122 0.849 0.340 0.201 RESID 93 (S): -0.070 0.066 -1.427 -0.569 0.275 -0.049 RESID 94 (A): -1.250 0.362 -1.379 -1.739 2.572 0.303 RESID 95 (S): 2.992 0.652 0.092 -1.412 2.316 0.628 RESID 96 (I): 6.252 -0.113 -0.929 -0.226 -0.748 0.675 RESID 97 (G): -0.638 ----- -0.223 0.306 ----- -0.168 RESID 98 (N): 2.137 -0.179 0.432 0.951 -1.490 0.049 RESID 99 (V): -1.595 -0.081 -1.284 -0.386 0.204 -0.061 RESID 100 (S): -0.583 0.140 -1.231 -1.132 0.941 0.118 RESID 101 (S): -2.978 -0.379 ----- 0.607 0.350 ----- RESID 102 (V): 2.729 -0.371 1.445 3.082 -0.757 0.516 RESID 103 (G): -0.610 ----- 0.765 0.703 ----- 0.288 RESID 104 (V): 0.917 -0.301 -1.050 1.517 -0.003 -0.463 RESID 105 (D): -0.994 -0.152 0.647 -0.586 -2.216 -0.021 RESID 106 (S): 4.646 -0.071 0.122 0.166 -0.917 -0.081 RESID 107 (T): 1.008 0.254 0.266 1.090 -1.672 0.604 RESID 108 (L): 1.627 -0.119 0.553 2.114 -0.284 0.303 RESID 109 (N): -1.459 0.050 -0.147 0.249 0.484 0.035 RESID 110 (V): 1.373 0.037 2.586 1.003 -0.277 0.553 RESID 111 (V): 3.350 -0.490 0.363 3.460 -0.764 0.703 RESID 112 (Q): 1.831 -0.376 -0.034 1.020 1.790 1.041 RESID 113 (D): 0.122 -0.178 0.586 0.822 0.258 0.733 RESID 114 (S): -1.084 -0.060 -0.712 0.994 -0.353 0.355 RESID 115 (V): -5.327 -0.278 0.343 2.149 0.195 0.563 RESID 116 (G): -1.721 ----- 0.167 0.269 ----- -0.026 RESID 117 (Q): -1.885 0.057 -0.353 -0.359 0.877 -0.511 RESID 118 (Y): -0.155 -0.187 -2.108 -0.463 -0.609 -0.341 RESID 119 (V): -0.819 0.155 -1.784 -1.909 0.302 -0.323 DATA CS_STAT_INFO N RMS: 2.408 ppm Count: 117 Average Difference: 0.196 +/- 2.410 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 130 Average Difference: 0.113 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 1.121 ppm Count: 116 Average Difference: -0.078 +/- 1.123 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 118 Average Difference: -0.522 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 1.013 ppm Count: 103 Average Difference: -0.036 +/- 1.018 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 116 Average Difference: -0.159 +/- 0.506 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID -4 (S): CB 63.876 63.876 63.231 0.645 RESID -2 (N): N 118.808 118.808 123.454 -4.646 RESID -2 (N): C 175.184 175.184 175.017 0.167 RESID -2 (N): CA 53.399 53.399 52.598 0.801 RESID -2 (N): H 8.307 8.307 8.114 0.193 RESID 2 (T): N 116.876 116.876 115.118 1.758 RESID 2 (T): HA 4.348 4.348 4.554 -0.206 RESID 2 (T): C 174.600 174.600 173.565 1.035 RESID 2 (T): CA 61.785 61.785 60.362 1.423 RESID 2 (T): CB 69.800 69.800 69.430 0.371 RESID 2 (T): H 8.176 8.176 8.320 -0.144 RESID 3 (S): N 117.968 117.968 120.516 -2.548 RESID 3 (S): C 174.732 174.732 173.538 1.194 RESID 3 (S): CA 58.585 58.585 58.352 0.233 RESID 3 (S): H 8.248 8.248 8.612 -0.364 RESID 5 (G): N 108.381 108.381 107.270 1.111 RESID 5 (G): C 173.728 173.728 172.500 1.228 RESID 5 (G): CA 45.215 45.215 44.806 0.409 RESID 5 (G): H 8.134 8.134 7.960 0.174 RESID 6 (Y): N 120.011 120.011 118.220 1.791 RESID 6 (Y): HA 4.464 4.464 4.672 -0.208 RESID 6 (Y): C 176.232 176.232 175.298 0.934 RESID 6 (Y): CA 58.175 58.175 58.077 0.098 RESID 6 (Y): CB 38.764 38.764 41.178 -2.414 RESID 6 (Y): H 8.096 8.096 8.418 -0.322 RESID 7 (G): N 110.530 110.530 110.108 0.422 RESID 7 (G): C 173.772 173.772 172.979 0.793 RESID 7 (G): CA 45.222 45.222 45.469 -0.247 RESID 7 (G): H 8.283 8.283 8.177 0.106 RESID 8 (Y): N 120.132 120.132 121.505 -1.373 RESID 8 (Y): HA 4.483 4.483 5.044 -0.561 RESID 8 (Y): C 176.420 176.420 176.439 -0.019 RESID 8 (Y): CA 58.334 58.334 57.615 0.719 RESID 8 (Y): CB 38.745 38.745 40.209 -1.464 RESID 8 (Y): H 7.987 7.987 8.207 -0.220 RESID 9 (G): N 110.831 110.831 108.328 2.503 RESID 9 (G): C 174.335 174.335 173.289 1.046 RESID 9 (G): CA 45.449 45.449 45.117 0.332 RESID 9 (G): H 8.400 8.400 8.850 -0.450 RESID 10 (T): N 113.216 113.216 114.307 -1.091 RESID 10 (T): HA 4.366 4.366 4.238 0.128 RESID 10 (T): C 174.721 174.721 173.731 0.990 RESID 10 (T): CA 61.829 61.829 62.702 -0.873 RESID 10 (T): CB 69.881 69.881 68.628 1.253 RESID 10 (T): H 8.012 8.012 7.880 0.132 RESID 11 (S): N 117.904 117.904 118.207 -0.303 RESID 11 (S): HA 4.414 4.414 4.601 -0.187 RESID 11 (S): C 174.335 174.335 174.104 0.231 RESID 11 (S): CA 58.363 58.363 57.416 0.947 RESID 11 (S): CB 63.911 63.911 64.426 -0.515 RESID 11 (S): H 8.342 8.342 8.361 -0.019 RESID 12 (A): N 126.003 126.003 123.044 2.959 RESID 12 (A): HA 4.238 4.238 5.158 -0.920 RESID 12 (A): C 177.468 177.468 175.872 1.596 RESID 12 (A): CA 52.772 52.772 51.393 1.379 RESID 12 (A): CB 19.088 19.088 20.542 -1.454 RESID 12 (A): H 8.274 8.274 8.660 -0.386 RESID 13 (A): N 122.954 122.954 122.217 0.737 RESID 13 (A): HA 4.225 4.225 5.160 -0.935 RESID 13 (A): C 178.207 178.207 177.704 0.503 RESID 13 (A): CA 52.579 52.579 52.175 0.404 RESID 13 (A): CB 19.291 19.291 20.634 -1.343 RESID 13 (A): H 8.121 8.121 9.058 -0.937 RESID 14 (A): N 123.733 123.733 122.457 1.276 RESID 14 (A): HA 4.257 4.257 4.990 -0.733 RESID 14 (A): C 178.227 178.227 178.342 -0.115 RESID 14 (A): CA 52.749 52.749 53.159 -0.410 RESID 14 (A): CB 19.276 19.276 19.202 0.074 RESID 14 (A): H 8.262 8.262 10.267 -2.005 RESID 15 (G): N 108.014 108.014 106.275 1.739 RESID 15 (G): C 173.849 173.849 172.402 1.447 RESID 15 (G): CA 45.311 45.311 44.874 0.437 RESID 15 (G): H 8.239 8.239 8.068 0.171 RESID 16 (A): N 123.529 123.529 123.093 0.436 RESID 16 (A): HA 4.298 4.298 4.496 -0.198 RESID 16 (A): C 178.108 178.108 175.579 2.529 RESID 16 (A): CA 52.711 52.711 52.441 0.270 RESID 16 (A): CB 19.316 19.316 20.906 -1.590 RESID 16 (A): H 8.102 8.102 8.349 -0.247 RESID 17 (G): N 108.099 108.099 110.459 -2.360 RESID 17 (G): C 174.081 174.081 173.341 0.740 RESID 17 (G): CA 45.235 45.235 45.276 -0.041 RESID 17 (G): H 8.356 8.356 8.633 -0.277 RESID 18 (V): N 119.220 119.220 122.517 -3.297 RESID 18 (V): HA 4.067 4.067 4.310 -0.243 RESID 18 (V): C 175.946 175.946 175.656 0.290 RESID 18 (V): CA 62.283 62.283 61.216 1.067 RESID 18 (V): CB 32.764 32.764 33.342 -0.578 RESID 18 (V): H 7.899 7.899 8.176 -0.277 RESID 19 (A): N 127.804 127.804 121.081 6.723 RESID 19 (A): HA 4.287 4.287 3.831 0.456 RESID 19 (A): C 177.303 177.303 175.831 1.472 RESID 19 (A): CA 52.460 52.460 53.339 -0.879 RESID 19 (A): CB 19.299 19.299 17.391 1.908 RESID 19 (A): H 8.377 8.377 8.252 0.125 RESID 20 (A): N 123.602 123.602 120.653 2.949 RESID 20 (A): HA 4.279 4.279 4.645 -0.366 RESID 20 (A): C 178.086 178.086 178.201 -0.115 RESID 20 (A): CA 52.752 52.752 51.404 1.348 RESID 20 (A): CB 19.315 19.315 20.331 -1.016 RESID 20 (A): H 8.261 8.261 7.663 0.598 RESID 21 (G): N 108.033 108.033 114.891 -6.858 RESID 21 (G): C 174.213 174.213 174.755 -0.542 RESID 21 (G): CA 45.291 45.291 46.441 -1.149 RESID 21 (G): H 8.323 8.323 8.997 -0.674 RESID 22 (S): N 115.596 115.596 117.731 -2.135 RESID 22 (S): HA 4.369 4.369 4.570 -0.201 RESID 22 (S): C 175.328 175.328 172.754 2.574 RESID 22 (S): CA 58.686 58.686 57.940 0.746 RESID 22 (S): CB 63.915 63.915 64.351 -0.436 RESID 22 (S): H 8.118 8.118 8.124 -0.006 RESID 23 (Y): N 121.490 121.490 119.128 2.362 RESID 23 (Y): HA 4.769 4.769 4.970 -0.201 RESID 23 (Y): C 175.890 175.890 174.591 1.299 RESID 23 (Y): CA 57.724 57.724 56.436 1.288 RESID 23 (Y): CB 37.863 37.863 40.061 -2.198 RESID 23 (Y): H 8.620 8.620 7.224 1.396 RESID 24 (A): N 121.940 121.940 127.284 -5.344 RESID 24 (A): HA 3.881 3.881 4.798 -0.917 RESID 24 (A): C 179.366 179.366 177.790 1.576 RESID 24 (A): CA 55.393 55.393 51.873 3.520 RESID 24 (A): CB 18.540 18.540 20.261 -1.720 RESID 24 (A): H 8.127 8.127 9.071 -0.944 RESID 25 (G): N 106.527 106.527 108.315 -1.788 RESID 25 (G): C 175.074 175.074 175.137 -0.063 RESID 25 (G): CA 47.197 47.197 47.077 0.120 RESID 25 (G): H 8.647 8.647 8.706 -0.059 RESID 26 (A): N 122.752 122.752 124.108 -1.356 RESID 26 (A): HA 4.027 4.027 4.080 -0.053 RESID 26 (A): C 177.490 177.490 178.580 -1.090 RESID 26 (A): CA 54.536 54.536 55.124 -0.588 RESID 26 (A): CB 18.976 18.976 18.247 0.729 RESID 26 (A): H 7.552 7.552 7.754 -0.202 RESID 27 (V): N 113.110 113.110 114.674 -1.564 RESID 27 (V): HA 3.461 3.461 3.903 -0.442 RESID 27 (V): C 179.366 179.366 177.941 1.425 RESID 27 (V): CA 65.563 65.563 64.479 1.084 RESID 27 (V): CB 32.095 32.095 31.507 0.588 RESID 27 (V): H 7.283 7.283 7.500 -0.217 RESID 28 (N): N 119.671 119.671 120.265 -0.594 RESID 28 (N): HA 4.355 4.355 4.485 -0.130 RESID 28 (N): C 177.667 177.667 177.593 0.074 RESID 28 (N): CA 56.091 56.091 55.827 0.264 RESID 28 (N): CB 38.320 38.320 37.927 0.393 RESID 28 (N): H 8.374 8.374 8.185 0.189 RESID 29 (R): N 116.957 116.957 119.647 -2.690 RESID 29 (R): HA 4.118 4.118 4.072 0.046 RESID 29 (R): C 177.457 177.457 178.071 -0.614 RESID 29 (R): CA 58.695 58.695 58.828 -0.133 RESID 29 (R): CB 30.137 30.137 29.863 0.274 RESID 29 (R): H 7.860 7.860 7.910 -0.050 RESID 30 (L): N 121.060 121.060 118.307 2.753 RESID 30 (L): HA 3.954 3.954 4.098 -0.144 RESID 30 (L): C 174.975 174.975 177.815 -2.840 RESID 30 (L): CA 57.222 57.222 57.444 -0.222 RESID 30 (L): CB 40.958 40.958 41.850 -0.892 RESID 30 (L): H 7.524 7.524 7.788 -0.264 RESID 31 (S): N 106.764 106.764 111.073 -4.309 RESID 31 (S): HA 4.523 4.523 4.412 0.111 RESID 31 (S): C 174.666 174.666 174.261 0.405 RESID 31 (S): CA 57.680 57.680 58.632 -0.952 RESID 31 (S): CB 63.290 63.290 62.490 0.800 RESID 31 (S): H 7.046 7.046 7.818 -0.772 RESID 32 (S): N 117.235 117.235 115.658 1.577 RESID 32 (S): HA 4.383 4.383 4.708 -0.325 RESID 32 (S): C 174.677 174.677 174.476 0.201 RESID 32 (S): CA 58.027 58.027 56.662 1.365 RESID 32 (S): CB 66.069 66.069 64.272 1.797 RESID 32 (S): H 7.721 7.721 7.341 0.380 RESID 33 (A): N 126.048 126.048 123.205 2.843 RESID 33 (A): HA 4.098 4.098 4.133 -0.035 RESID 33 (A): C 180.822 180.822 179.543 1.279 RESID 33 (A): CA 54.741 54.741 54.254 0.487 RESID 33 (A): CB 18.029 18.029 18.711 -0.682 RESID 33 (A): H 8.980 8.980 8.653 0.327 RESID 34 (E): N 117.978 117.978 119.741 -1.763 RESID 34 (E): HA 3.935 3.935 3.911 0.024 RESID 34 (E): C 178.560 178.560 178.820 -0.260 RESID 34 (E): CA 60.374 60.374 59.091 1.283 RESID 34 (E): CB 28.813 28.813 29.401 -0.588 RESID 34 (E): H 8.993 8.993 8.251 0.742 RESID 35 (A): N 123.748 123.748 121.784 1.964 RESID 35 (A): HA 4.051 4.051 4.412 -0.361 RESID 35 (A): C 179.101 179.101 179.516 -0.415 RESID 35 (A): CA 55.419 55.419 54.907 0.512 RESID 35 (A): CB 19.284 19.284 18.417 0.867 RESID 35 (A): H 7.443 7.443 7.561 -0.118 RESID 36 (A): N 118.503 118.503 118.725 -0.222 RESID 36 (A): HA 3.755 3.755 3.892 -0.137 RESID 36 (A): C 180.745 180.745 178.876 1.869 RESID 36 (A): CA 55.541 55.541 54.991 0.550 RESID 36 (A): CB 17.026 17.026 18.175 -1.149 RESID 36 (A): H 7.484 7.484 7.968 -0.484 RESID 37 (S): N 114.688 114.688 112.963 1.725 RESID 37 (S): HA 4.170 4.170 4.410 -0.240 RESID 37 (S): C 177.214 177.214 176.442 0.772 RESID 37 (S): CA 61.628 61.628 60.040 1.588 RESID 37 (S): CB 62.653 62.653 63.334 -0.681 RESID 37 (S): H 8.178 8.178 7.621 0.557 RESID 38 (R): N 123.817 123.817 121.273 2.544 RESID 38 (R): HA 4.004 4.004 4.237 -0.233 RESID 38 (R): C 179.564 179.564 178.701 0.863 RESID 38 (R): CA 60.657 60.657 58.866 1.791 RESID 38 (R): CB 31.813 31.813 30.673 1.140 RESID 38 (R): H 7.882 7.882 7.690 0.192 RESID 39 (V): N 120.446 120.446 119.386 1.060 RESID 39 (V): HA 3.329 3.329 3.703 -0.374 RESID 39 (V): C 178.505 178.505 177.458 1.047 RESID 39 (V): CA 68.194 68.194 66.534 1.660 RESID 39 (V): CB 31.570 31.570 31.120 0.450 RESID 39 (V): H 8.543 8.543 8.556 -0.013 RESID 40 (S): N 114.009 114.009 114.495 -0.486 RESID 40 (S): HA 4.080 4.080 3.964 0.116 RESID 40 (S): C 176.340 176.340 176.286 0.054 RESID 40 (S): CA 62.940 62.940 61.793 1.147 RESID 40 (S): CB 62.953 62.953 62.379 0.574 RESID 40 (S): H 8.602 8.602 7.823 0.779 RESID 41 (S): N 114.648 114.648 114.923 -0.275 RESID 41 (S): HA 4.333 4.333 4.390 -0.057 RESID 41 (S): C 174.390 174.390 175.625 -1.235 RESID 41 (S): CA 60.828 60.828 59.296 1.532 RESID 41 (S): CB 63.563 63.563 63.021 0.542 RESID 41 (S): H 8.003 8.003 7.899 0.104 RESID 42 (N): N 117.849 117.849 119.547 -1.698 RESID 42 (N): HA 4.964 4.964 4.733 0.231 RESID 42 (N): C 174.677 174.677 177.546 -2.869 RESID 42 (N): CA 55.363 55.363 55.028 0.335 RESID 42 (N): CB 42.266 42.266 40.212 2.054 RESID 42 (N): H 7.600 7.600 7.776 -0.176 RESID 43 (I): N 116.952 116.952 118.493 -1.541 RESID 43 (I): HA 3.671 3.671 3.761 -0.090 RESID 43 (I): C 176.773 176.773 176.743 0.030 RESID 43 (I): CA 65.227 65.227 65.242 -0.015 RESID 43 (I): CB 37.410 37.410 37.101 0.309 RESID 43 (I): H 7.336 7.336 8.610 -1.274 RESID 44 (A): N 122.396 122.396 121.830 0.566 RESID 44 (A): HA 4.036 4.036 3.914 0.122 RESID 44 (A): C 180.304 180.304 178.663 1.641 RESID 44 (A): CA 55.388 55.388 54.763 0.625 RESID 44 (A): CB 17.488 17.488 18.128 -0.640 RESID 44 (A): H 8.617 8.617 8.218 0.399 RESID 45 (A): N 120.804 120.804 121.195 -0.391 RESID 45 (A): HA 4.053 4.053 4.189 -0.136 RESID 45 (A): C 180.591 180.591 180.165 0.426 RESID 45 (A): CA 54.752 54.752 54.490 0.261 RESID 45 (A): CB 18.617 18.617 18.612 0.005 RESID 45 (A): H 7.913 7.913 7.771 0.142 RESID 46 (I): N 117.637 117.637 119.980 -2.343 RESID 46 (I): HA 3.628 3.628 3.662 -0.034 RESID 46 (I): C 177.612 177.612 178.188 -0.576 RESID 46 (I): CA 63.279 63.279 64.821 -1.542 RESID 46 (I): CB 37.660 37.660 37.771 -0.111 RESID 46 (I): H 7.313 7.313 7.513 -0.200 RESID 47 (A): N 121.493 121.493 121.913 -0.420 RESID 47 (A): HA 3.944 3.944 4.131 -0.187 RESID 47 (A): C 178.538 178.538 178.417 0.121 RESID 47 (A): CA 55.387 55.387 54.412 0.975 RESID 47 (A): CB 18.979 18.979 18.387 0.591 RESID 47 (A): H 8.413 8.413 8.402 0.011 RESID 48 (S): N 109.024 109.024 113.142 -4.118 RESID 48 (S): HA 4.352 4.352 4.593 -0.241 RESID 48 (S): C 176.056 176.056 174.494 1.562 RESID 48 (S): CA 59.977 59.977 59.560 0.417 RESID 48 (S): CB 63.838 63.838 64.128 -0.290 RESID 48 (S): H 8.030 8.030 7.592 0.438 RESID 49 (G): N 108.121 108.121 108.387 -0.266 RESID 49 (G): C 174.820 174.820 175.002 -0.182 RESID 49 (G): CA 45.193 45.193 45.472 -0.279 RESID 49 (G): H 8.048 8.048 7.697 0.351 RESID 50 (G): N 111.955 111.955 108.582 3.373 RESID 50 (G): C 174.975 174.975 174.302 0.673 RESID 50 (G): CA 46.182 46.182 46.076 0.106 RESID 50 (G): H 8.409 8.409 7.921 0.488 RESID 51 (A): N 126.247 126.247 122.172 4.075 RESID 51 (A): HA 3.819 3.819 4.664 -0.845 RESID 51 (A): C 179.697 179.697 178.670 1.027 RESID 51 (A): CA 55.060 55.060 52.153 2.908 RESID 51 (A): CB 18.279 18.279 19.316 -1.037 RESID 51 (A): H 9.119 9.119 8.061 1.058 RESID 52 (S): N 111.975 111.975 116.121 -4.146 RESID 52 (S): HA 4.222 4.222 4.197 0.025 RESID 52 (S): C 174.983 174.983 175.355 -0.372 RESID 52 (S): CA 60.814 60.814 60.848 -0.034 RESID 52 (S): CB 62.977 62.977 62.946 0.031 RESID 52 (S): H 8.231 8.231 8.776 -0.545 RESID 53 (A): N 122.484 122.484 121.923 0.561 RESID 53 (A): HA 4.402 4.402 4.524 -0.122 RESID 53 (A): C 177.391 177.391 179.144 -1.753 RESID 53 (A): CA 52.127 52.127 52.261 -0.134 RESID 53 (A): CB 19.946 19.946 19.087 0.859 RESID 53 (A): H 7.602 7.602 8.040 -0.438 RESID 54 (L): N 117.414 117.414 121.046 -3.632 RESID 54 (L): HA 3.879 3.879 4.076 -0.197 RESID 54 (L): C 174.434 174.434 175.792 -1.358 RESID 54 (L): CA 60.315 60.315 60.185 0.130 RESID 54 (L): CB 39.620 39.620 39.434 0.186 RESID 54 (L): H 7.408 7.408 7.772 -0.364 RESID 55 (P): HA 4.191 4.191 4.386 -0.195 RESID 55 (P): CA 66.934 66.934 65.425 1.509 RESID 55 (P): CB 31.050 31.050 31.226 -0.176 RESID 56 (S): N 113.559 113.559 110.834 2.725 RESID 56 (S): HA 4.234 4.234 4.450 -0.216 RESID 56 (S): C 176.552 176.552 174.878 1.674 RESID 56 (S): CA 61.233 61.233 59.069 2.163 RESID 56 (S): CB 62.733 62.733 62.718 0.015 RESID 56 (S): H 7.834 7.834 8.136 -0.302 RESID 57 (V): N 123.292 123.292 118.713 4.579 RESID 57 (V): HA 3.743 3.743 4.342 -0.599 RESID 57 (V): C 178.042 178.042 176.358 1.684 RESID 57 (V): CA 66.460 66.460 63.354 3.106 RESID 57 (V): CB 31.768 31.768 33.860 -2.092 RESID 57 (V): H 8.263 8.263 7.502 0.761 RESID 58 (I): N 118.510 118.510 121.007 -2.497 RESID 58 (I): HA 3.684 3.684 3.693 -0.009 RESID 58 (I): C 176.221 176.221 177.710 -1.489 RESID 58 (I): CA 65.082 65.082 66.274 -1.192 RESID 58 (I): CB 37.349 37.349 37.936 -0.587 RESID 58 (I): H 8.873 8.873 8.809 0.064 RESID 59 (S): N 114.238 114.238 113.894 0.344 RESID 59 (S): HA 4.305 4.305 4.523 -0.218 RESID 59 (S): C 177.534 177.534 176.198 1.336 RESID 59 (S): CA 61.586 61.586 60.704 0.882 RESID 59 (S): CB 62.951 62.951 63.041 -0.090 RESID 59 (S): H 7.388 7.388 8.314 -0.926 RESID 60 (N): N 120.810 120.810 121.081 -0.271 RESID 60 (N): HA 4.360 4.360 4.673 -0.313 RESID 60 (N): C 178.616 178.616 177.715 0.901 RESID 60 (N): CA 56.715 56.715 55.736 0.979 RESID 60 (N): CB 38.996 38.996 38.544 0.452 RESID 60 (N): H 8.147 8.147 7.861 0.286 RESID 61 (I): N 121.116 121.116 121.399 -0.283 RESID 61 (I): HA 3.521 3.521 3.710 -0.189 RESID 61 (I): C 176.972 176.972 177.632 -0.660 RESID 61 (I): CA 66.562 66.562 65.371 1.192 RESID 61 (I): CB 39.006 39.006 38.199 0.807 RESID 61 (I): H 8.642 8.642 7.547 1.095 RESID 62 (Y): N 119.953 119.953 120.178 -0.225 RESID 62 (Y): HA 3.623 3.623 3.997 -0.374 RESID 62 (Y): C 176.828 176.828 177.347 -0.519 RESID 62 (Y): CA 63.083 63.083 61.796 1.287 RESID 62 (Y): CB 38.975 38.975 38.787 0.188 RESID 62 (Y): H 9.192 9.192 8.352 0.840 RESID 63 (S): N 111.464 111.464 114.150 -2.686 RESID 63 (S): HA 4.035 4.035 4.088 -0.053 RESID 63 (S): C 177.325 177.325 177.035 0.290 RESID 63 (S): CA 62.027 62.027 61.685 0.342 RESID 63 (S): CB 62.565 62.565 62.809 -0.244 RESID 63 (S): H 8.320 8.320 7.915 0.405 RESID 64 (G): N 110.383 110.383 110.620 -0.237 RESID 64 (G): C 175.581 175.581 175.826 -0.245 RESID 64 (G): CA 47.314 47.314 46.700 0.614 RESID 64 (G): H 7.724 7.724 7.668 0.056 RESID 65 (V): N 124.665 124.665 122.776 1.889 RESID 65 (V): HA 3.244 3.244 3.545 -0.301 RESID 65 (V): C 180.072 180.072 177.682 2.390 RESID 65 (V): CA 67.004 67.004 65.882 1.122 RESID 65 (V): CB 31.708 31.708 31.862 -0.154 RESID 65 (V): H 8.584 8.584 7.655 0.929 RESID 66 (V): N 120.803 120.803 119.163 1.640 RESID 66 (V): HA 3.723 3.723 3.563 0.160 RESID 66 (V): C 179.829 179.829 178.201 1.628 RESID 66 (V): CA 66.215 66.215 65.912 0.303 RESID 66 (V): CB 31.755 31.755 31.139 0.616 RESID 66 (V): H 8.305 8.305 7.831 0.474 RESID 67 (A): N 123.266 123.266 121.387 1.879 RESID 67 (A): HA 4.164 4.164 4.162 0.002 RESID 67 (A): C 178.560 178.560 178.673 -0.113 RESID 67 (A): CA 54.424 54.424 54.379 0.045 RESID 67 (A): CB 18.011 18.011 17.973 0.038 RESID 67 (A): H 7.979 7.979 7.973 0.006 RESID 68 (S): N 112.669 112.669 114.096 -1.427 RESID 68 (S): HA 4.436 4.436 4.340 0.096 RESID 68 (S): C 174.555 174.555 175.128 -0.573 RESID 68 (S): CA 59.634 59.634 58.993 0.641 RESID 68 (S): CB 63.943 63.943 63.814 0.129 RESID 68 (S): H 7.674 7.674 7.628 0.046 RESID 69 (G): N 109.146 109.146 108.264 0.882 RESID 69 (G): C 173.904 173.904 173.826 0.078 RESID 69 (G): CA 45.231 45.231 44.795 0.436 RESID 69 (G): H 7.939 7.939 7.555 0.384 RESID 70 (V): N 119.926 119.926 118.774 1.152 RESID 70 (V): HA 3.910 3.910 4.197 -0.287 RESID 70 (V): C 174.997 174.997 175.330 -0.333 RESID 70 (V): CA 62.284 62.284 61.106 1.178 RESID 70 (V): CB 32.424 32.424 34.026 -1.602 RESID 70 (V): H 6.723 6.723 7.361 -0.638 RESID 71 (S): N 120.581 120.581 119.177 1.404 RESID 71 (S): HA 4.386 4.386 4.442 -0.056 RESID 71 (S): C 175.559 175.559 176.081 -0.522 RESID 71 (S): CA 58.441 58.441 58.115 0.326 RESID 71 (S): CB 64.632 64.632 64.013 0.619 RESID 71 (S): H 8.577 8.577 8.515 0.062 RESID 72 (S): N 117.898 117.898 120.002 -2.104 RESID 72 (S): HA 4.083 4.083 4.043 0.040 RESID 72 (S): C 176.255 176.255 176.596 -0.341 RESID 72 (S): CA 61.586 61.586 62.637 -1.051 RESID 72 (S): CB 62.622 62.622 63.086 -0.464 RESID 72 (S): H 8.889 8.889 8.740 0.149 RESID 73 (N): N 118.976 118.976 119.457 -0.481 RESID 73 (N): HA 4.657 4.657 4.415 0.242 RESID 73 (N): C 176.506 176.506 177.286 -0.780 RESID 73 (N): CA 56.061 56.061 55.652 0.409 RESID 73 (N): CB 38.000 38.000 38.458 -0.458 RESID 73 (N): H 8.519 8.519 8.613 -0.094 RESID 74 (E): N 118.543 118.543 119.485 -0.942 RESID 74 (E): HA 4.110 4.110 3.938 0.172 RESID 74 (E): C 176.994 176.994 178.138 -1.144 RESID 74 (E): CA 58.026 58.026 58.409 -0.383 RESID 74 (E): CB 31.363 31.363 29.346 2.017 RESID 74 (E): H 7.768 7.768 7.569 0.199 RESID 75 (A): N 121.901 121.901 124.277 -2.376 RESID 75 (A): HA 3.690 3.690 3.937 -0.247 RESID 75 (A): C 178.318 178.318 179.274 -0.956 RESID 75 (A): CA 55.228 55.228 55.338 -0.110 RESID 75 (A): CB 18.641 18.641 18.398 0.243 RESID 75 (A): H 8.069 8.069 8.485 -0.416 RESID 76 (L): N 117.360 117.360 119.641 -2.281 RESID 76 (L): HA 4.110 4.110 4.250 -0.140 RESID 76 (L): C 177.854 177.854 178.666 -0.812 RESID 76 (L): CA 58.014 58.014 57.803 0.211 RESID 76 (L): CB 40.768 40.768 42.036 -1.268 RESID 76 (L): H 8.121 8.121 7.457 0.664 RESID 77 (I): N 116.714 116.714 119.336 -2.622 RESID 77 (I): HA 3.452 3.452 3.595 -0.143 RESID 77 (I): C 176.883 176.883 178.136 -1.253 RESID 77 (I): CA 64.258 64.258 64.971 -0.713 RESID 77 (I): CB 36.742 36.742 36.800 -0.058 RESID 77 (I): H 7.607 7.607 7.622 -0.015 RESID 78 (Q): N 119.338 119.338 119.506 -0.168 RESID 78 (Q): HA 3.632 3.632 3.879 -0.247 RESID 78 (Q): C 177.521 177.521 178.177 -0.656 RESID 78 (Q): CA 60.320 60.320 59.300 1.020 RESID 78 (Q): CB 28.175 28.175 28.569 -0.394 RESID 78 (Q): H 8.119 8.119 8.567 -0.448 RESID 79 (A): N 119.218 119.218 123.181 -3.963 RESID 79 (A): HA 3.872 3.872 4.010 -0.138 RESID 79 (A): C 179.311 179.311 179.953 -0.642 RESID 79 (A): CA 54.825 54.825 55.221 -0.396 RESID 79 (A): CB 17.819 17.819 18.195 -0.376 RESID 79 (A): H 8.639 8.639 7.680 0.959 RESID 80 (L): N 116.262 116.262 118.614 -2.352 RESID 80 (L): HA 3.899 3.899 4.057 -0.158 RESID 80 (L): C 178.914 178.914 179.275 -0.361 RESID 80 (L): CA 58.011 58.011 57.220 0.791 RESID 80 (L): CB 41.615 41.615 40.652 0.963 RESID 80 (L): H 8.450 8.450 8.043 0.407 RESID 81 (L): N 118.995 118.995 120.207 -1.212 RESID 81 (L): HA 3.972 3.972 3.829 0.143 RESID 81 (L): C 180.127 180.127 179.289 0.838 RESID 81 (L): CA 57.983 57.983 58.559 -0.577 RESID 81 (L): CB 42.543 42.543 41.234 1.309 RESID 81 (L): H 8.151 8.151 8.291 -0.140 RESID 82 (E): N 124.890 124.890 118.593 6.297 RESID 82 (E): HA 3.633 3.633 4.035 -0.402 RESID 82 (E): C 178.505 178.505 179.526 -1.021 RESID 82 (E): CA 61.300 61.300 59.142 2.158 RESID 82 (E): CB 29.779 29.779 29.537 0.242 RESID 82 (E): H 8.659 8.659 8.069 0.590 RESID 83 (L): N 121.487 121.487 121.284 0.203 RESID 83 (L): HA 3.820 3.820 4.154 -0.334 RESID 83 (L): C 178.163 178.163 178.868 -0.705 RESID 83 (L): CA 58.155 58.155 57.654 0.501 RESID 83 (L): CB 41.634 41.634 41.426 0.208 RESID 83 (L): H 8.658 8.658 7.752 0.906 RESID 84 (L): N 118.904 118.904 118.324 0.580 RESID 84 (L): HA 3.786 3.786 4.166 -0.380 RESID 84 (L): C 178.064 178.064 179.447 -1.383 RESID 84 (L): CA 58.663 58.663 57.280 1.383 RESID 84 (L): CB 42.205 42.205 40.518 1.687 RESID 84 (L): H 8.803 8.803 8.624 0.179 RESID 85 (S): N 114.347 114.347 114.566 -0.219 RESID 85 (S): HA 4.211 4.211 4.427 -0.216 RESID 85 (S): C 174.633 174.633 175.807 -1.174 RESID 85 (S): CA 62.957 62.957 60.222 2.735 RESID 85 (S): CB 62.947 62.947 63.158 -0.211 RESID 85 (S): H 7.879 7.879 7.953 -0.074 RESID 86 (A): N 124.206 124.206 125.024 -0.818 RESID 86 (A): HA 3.770 3.770 4.101 -0.331 RESID 86 (A): C 178.538 178.538 179.338 -0.800 RESID 86 (A): CA 55.366 55.366 55.350 0.016 RESID 86 (A): CB 17.344 17.344 18.394 -1.050 RESID 86 (A): H 8.199 8.199 7.302 0.897 RESID 87 (L): N 116.463 116.463 115.181 1.282 RESID 87 (L): HA 3.821 3.821 4.224 -0.403 RESID 87 (L): C 178.709 178.709 178.487 0.222 RESID 87 (L): CA 58.354 58.354 57.538 0.816 RESID 87 (L): CB 42.594 42.594 40.319 2.275 RESID 87 (L): H 8.140 8.140 7.568 0.572 RESID 88 (V): N 118.854 118.854 120.299 -1.445 RESID 88 (V): HA 3.403 3.403 3.637 -0.234 RESID 88 (V): C 177.766 177.766 178.035 -0.269 RESID 88 (V): CA 66.665 66.665 66.882 -0.216 RESID 88 (V): CB 31.447 31.447 31.312 0.135 RESID 88 (V): H 8.716 8.716 7.696 1.020 RESID 89 (H): N 121.227 121.227 119.352 1.875 RESID 89 (H): HA 4.039 4.039 4.294 -0.255 RESID 89 (H): C 178.880 178.880 177.965 0.915 RESID 89 (H): CA 61.322 61.322 59.954 1.368 RESID 89 (H): CB 31.748 31.748 30.187 1.561 RESID 89 (H): H 8.664 8.664 7.921 0.743 RESID 90 (V): N 118.094 118.094 118.430 -0.336 RESID 90 (V): HA 3.567 3.567 3.908 -0.341 RESID 90 (V): C 177.733 177.733 177.305 0.428 RESID 90 (V): CA 66.830 66.830 65.488 1.342 RESID 90 (V): CB 31.600 31.600 31.069 0.531 RESID 90 (V): H 7.994 7.994 7.600 0.394 RESID 91 (L): N 119.672 119.672 120.947 -1.275 RESID 91 (L): HA 3.832 3.832 4.067 -0.235 RESID 91 (L): C 178.869 178.869 179.056 -0.187 RESID 91 (L): CA 57.758 57.758 57.883 -0.125 RESID 91 (L): CB 41.939 41.939 39.981 1.958 RESID 91 (L): H 8.393 8.393 8.310 0.083 RESID 92 (S): N 113.554 113.554 113.170 0.384 RESID 92 (S): HA 4.297 4.297 4.130 0.167 RESID 92 (S): C 174.500 174.500 175.522 -1.022 RESID 92 (S): CA 61.410 61.410 60.681 0.730 RESID 92 (S): CB 63.254 63.254 62.914 0.340 RESID 92 (S): H 7.900 7.900 7.676 0.224 RESID 93 (S): N 115.055 115.055 115.510 -0.455 RESID 93 (S): HA 4.704 4.704 4.564 0.140 RESID 93 (S): C 173.044 173.044 175.321 -2.277 RESID 93 (S): CA 57.967 57.967 58.736 -0.769 RESID 93 (S): CB 64.574 64.574 63.829 0.745 RESID 93 (S): H 7.420 7.420 7.477 -0.057 RESID 94 (A): N 124.504 124.504 125.777 -1.273 RESID 94 (A): HA 4.629 4.629 4.167 0.462 RESID 94 (A): C 176.199 176.199 177.427 -1.228 RESID 94 (A): CA 51.469 51.469 53.413 -1.944 RESID 94 (A): CB 21.620 21.620 18.797 2.823 RESID 94 (A): H 7.476 7.476 7.526 -0.050 RESID 95 (S): N 115.739 115.739 112.309 3.430 RESID 95 (S): HA 4.758 4.758 4.038 0.720 RESID 95 (S): C 174.136 174.136 174.089 0.047 RESID 95 (S): CA 57.343 57.343 58.717 -1.374 RESID 95 (S): CB 63.303 63.303 60.861 2.442 RESID 95 (S): H 8.483 8.483 7.866 0.617 RESID 96 (I): N 128.288 128.288 121.696 6.592 RESID 96 (I): HA 3.993 3.993 4.106 -0.113 RESID 96 (I): C 175.868 175.868 176.247 -0.379 RESID 96 (I): CA 61.362 61.362 62.025 -0.663 RESID 96 (I): CB 38.613 38.613 39.679 -1.066 RESID 96 (I): H 8.869 8.869 7.959 0.910 RESID 97 (G): N 115.495 115.495 116.082 -0.587 RESID 97 (G): C 173.022 173.022 172.957 0.065 RESID 97 (G): CA 44.870 44.870 45.325 -0.455 RESID 97 (G): H 8.272 8.272 8.640 -0.368 RESID 98 (N): N 120.819 120.819 116.366 4.453 RESID 98 (N): HA 4.648 4.648 4.960 -0.312 RESID 98 (N): C 174.809 174.809 173.359 1.450 RESID 98 (N): CA 53.426 53.426 53.043 0.383 RESID 98 (N): CB 38.665 38.665 41.273 -2.608 RESID 98 (N): H 8.420 8.420 8.439 -0.019 RESID 99 (V): N 122.960 122.960 124.369 -1.409 RESID 99 (V): HA 4.174 4.174 4.345 -0.171 RESID 99 (V): C 174.500 174.500 176.525 -2.025 RESID 99 (V): CA 61.368 61.368 61.700 -0.332 RESID 99 (V): CB 33.406 33.406 33.483 -0.077 RESID 99 (V): H 8.292 8.292 8.284 0.008 RESID 100 (S): N 120.723 120.723 121.415 -0.692 RESID 100 (S): HA 4.756 4.756 4.603 0.153 RESID 100 (S): C 174.235 174.235 174.326 -0.091 RESID 100 (S): CA 56.687 56.687 58.311 -1.624 RESID 100 (S): CB 64.904 64.904 64.000 0.904 RESID 100 (S): H 8.644 8.644 8.243 0.401 RESID 101 (S): N 117.236 117.236 114.918 2.318 RESID 101 (S): HA 4.130 4.130 4.644 -0.514 RESID 101 (S): CA 59.000 59.000 58.436 0.564 RESID 101 (S): CB 63.104 63.104 63.486 -0.382 RESID 102 (V): N 124.874 124.874 122.249 2.625 RESID 102 (V): HA 3.821 3.821 4.217 -0.396 RESID 102 (V): C 177.545 177.545 175.407 2.138 RESID 102 (V): CA 64.582 64.582 61.375 3.207 RESID 102 (V): CB 31.480 31.480 31.703 -0.223 RESID 102 (V): H 8.090 8.090 7.844 0.246 RESID 103 (G): N 114.589 114.589 113.998 0.591 RESID 103 (G): C 176.387 176.387 175.299 1.088 RESID 103 (G): CA 45.686 45.686 45.360 0.326 RESID 103 (G): H 9.051 9.051 8.651 0.400 RESID 104 (V): N 121.976 121.976 121.778 0.198 RESID 104 (V): HA 3.348 3.348 3.692 -0.344 RESID 104 (V): C 176.045 176.045 177.220 -1.175 RESID 104 (V): CA 65.889 65.889 65.059 0.830 RESID 104 (V): CB 31.265 31.265 31.506 -0.241 RESID 104 (V): H 7.753 7.753 8.032 -0.279 RESID 105 (D): N 117.868 117.868 118.864 -0.996 RESID 105 (D): HA 4.151 4.151 4.263 -0.112 RESID 105 (D): C 178.406 178.406 177.968 0.438 RESID 105 (D): CA 56.710 56.710 57.528 -0.818 RESID 105 (D): CB 38.652 38.652 40.727 -2.075 RESID 105 (D): H 8.719 8.719 8.775 -0.056 RESID 106 (S): N 117.500 117.500 113.724 3.776 RESID 106 (S): HA 4.306 4.306 4.400 -0.094 RESID 106 (S): C 176.784 176.784 176.385 0.399 RESID 106 (S): CA 61.523 61.523 60.953 0.570 RESID 106 (S): CB 62.480 62.480 63.342 -0.862 RESID 106 (S): H 7.685 7.685 7.713 -0.028 RESID 107 (T): N 121.741 121.741 120.109 1.632 RESID 107 (T): HA 4.373 4.373 4.077 0.296 RESID 107 (T): C 176.227 176.227 176.912 -0.685 RESID 107 (T): CA 66.648 66.648 66.310 0.338 RESID 107 (T): CB 66.884 66.884 68.818 -1.934 RESID 107 (T): H 8.024 8.024 7.366 0.658 RESID 108 (L): N 122.175 122.175 121.438 0.737 RESID 108 (L): HA 3.916 3.916 3.929 -0.013 RESID 108 (L): C 178.560 178.560 178.119 0.441 RESID 108 (L): CA 59.169 59.169 58.367 0.802 RESID 108 (L): CB 41.029 41.029 41.419 -0.390 RESID 108 (L): H 8.475 8.475 8.557 -0.082 RESID 109 (N): N 116.499 116.499 116.612 -0.113 RESID 109 (N): HA 4.486 4.486 4.612 -0.126 RESID 109 (N): C 177.181 177.181 177.396 -0.215 RESID 109 (N): CA 56.499 56.499 55.793 0.706 RESID 109 (N): CB 38.985 38.985 38.282 0.703 RESID 109 (N): H 7.567 7.567 7.634 -0.067 RESID 110 (V): N 121.382 121.382 119.988 1.394 RESID 110 (V): HA 3.877 3.877 3.788 0.089 RESID 110 (V): C 180.116 180.116 177.623 2.493 RESID 110 (V): CA 66.236 66.236 66.364 -0.128 RESID 110 (V): CB 31.560 31.560 31.812 -0.252 RESID 110 (V): H 7.978 7.978 7.727 0.251 RESID 111 (V): N 123.748 123.748 120.343 3.405 RESID 111 (V): HA 3.358 3.358 3.631 -0.273 RESID 111 (V): C 177.424 177.424 177.020 0.404 RESID 111 (V): CA 68.182 68.182 65.599 2.583 RESID 111 (V): CB 31.106 31.106 31.779 -0.673 RESID 111 (V): H 8.228 8.228 7.490 0.738 RESID 112 (Q): N 120.331 120.331 118.536 1.795 RESID 112 (Q): HA 3.598 3.598 3.900 -0.302 RESID 112 (Q): C 178.329 178.329 178.307 0.022 RESID 112 (Q): CA 60.309 60.309 59.398 0.911 RESID 112 (Q): CB 30.141 30.141 28.229 1.913 RESID 112 (Q): H 8.719 8.719 7.813 0.906 RESID 113 (D): N 117.931 117.931 118.007 -0.076 RESID 113 (D): HA 4.350 4.350 4.490 -0.140 RESID 113 (D): C 178.406 178.406 177.637 0.769 RESID 113 (D): CA 57.029 57.029 56.301 0.728 RESID 113 (D): CB 41.294 41.294 40.804 0.490 RESID 113 (D): H 8.410 8.410 7.781 0.629 RESID 114 (S): N 113.798 113.798 114.997 -1.199 RESID 114 (S): HA 4.310 4.310 4.417 -0.107 RESID 114 (S): C 175.416 175.416 175.974 -0.558 RESID 114 (S): CA 61.981 61.981 61.080 0.901 RESID 114 (S): CB 63.618 63.618 63.828 -0.210 RESID 114 (S): H 7.973 7.973 7.505 0.468 RESID 115 (V): N 115.306 115.306 120.503 -5.197 RESID 115 (V): HA 4.207 4.207 4.442 -0.235 RESID 115 (V): C 177.325 177.325 177.037 0.288 RESID 115 (V): CA 63.264 63.264 61.929 1.335 RESID 115 (V): CB 32.367 32.367 32.366 0.001 RESID 115 (V): H 8.090 8.090 8.089 0.001 RESID 116 (G): N 107.952 107.952 108.901 -0.949 RESID 116 (G): C 175.129 175.129 174.900 0.229 RESID 116 (G): CA 47.830 47.830 47.555 0.275 RESID 116 (G): H 7.991 7.991 7.941 0.050 RESID 117 (Q): N 116.191 116.191 118.065 -1.874 RESID 117 (Q): HA 4.053 4.053 4.128 -0.075 RESID 117 (Q): C 176.056 176.056 176.308 -0.252 RESID 117 (Q): CA 57.056 57.056 57.181 -0.125 RESID 117 (Q): CB 28.492 28.492 27.752 0.740 RESID 117 (Q): H 7.721 7.721 7.912 -0.191 RESID 118 (Y): N 116.504 116.504 117.445 -0.941 RESID 118 (Y): HA 4.226 4.226 4.306 -0.080 RESID 118 (Y): C 174.919 174.919 177.373 -2.454 RESID 118 (Y): CA 58.651 58.651 59.494 -0.843 RESID 118 (Y): CB 38.991 38.991 39.189 -0.198 RESID 118 (Y): H 7.685 7.685 7.733 -0.048 RESID 119 (V): N 115.145 115.145 116.523 -1.378 RESID 119 (V): HA 4.194 4.194 3.900 0.294 RESID 119 (V): C 174.666 174.666 177.143 -2.477 RESID 119 (V): CA 61.962 61.962 64.055 -2.093 RESID 119 (V): CB 32.617 32.617 31.674 0.943 RESID 119 (V): H 7.132 7.132 7.573 -0.441 N HA C CA CB H RESID -2 (N): -4.646 ----- 0.167 0.801 ----- 0.193 RESID 2 (T): 1.758 -0.206 1.035 1.423 0.371 -0.144 RESID 3 (S): -2.548 ----- 1.194 0.233 ----- -0.364 RESID 5 (G): 1.111 ----- 1.228 0.409 ----- 0.174 RESID 6 (Y): 1.791 -0.208 0.934 0.098 -2.414 -0.322 RESID 7 (G): 0.422 ----- 0.793 -0.247 ----- 0.106 RESID 8 (Y): -1.373 -0.561 -0.019 0.719 -1.464 -0.220 RESID 9 (G): 2.503 ----- 1.046 0.332 ----- -0.450 RESID 10 (T): -1.091 0.128 0.990 -0.873 1.253 0.132 RESID 11 (S): -0.303 -0.187 0.231 0.947 -0.515 -0.019 RESID 12 (A): 2.959 -0.920 1.596 1.379 -1.454 -0.386 RESID 13 (A): 0.737 -0.935 0.503 0.404 -1.343 -0.937 RESID 14 (A): 1.276 -0.733 -0.115 -0.410 0.074 -2.005 RESID 15 (G): 1.739 ----- 1.447 0.437 ----- 0.171 RESID 16 (A): 0.436 -0.198 2.529 0.270 -1.590 -0.247 RESID 17 (G): -2.360 ----- 0.740 -0.041 ----- -0.277 RESID 18 (V): -3.297 -0.243 0.290 1.067 -0.578 -0.277 RESID 19 (A): 6.723 0.456 1.472 -0.879 1.908 0.125 RESID 20 (A): 2.949 -0.366 -0.115 1.348 -1.016 0.598 RESID 21 (G): -6.858 ----- -0.542 -1.149 ----- -0.674 RESID 22 (S): -2.135 -0.201 2.574 0.746 -0.436 -0.006 RESID 23 (Y): 2.362 -0.201 1.299 1.288 -2.198 1.396 RESID 24 (A): -5.344 -0.917 1.576 3.520 -1.720 -0.944 RESID 25 (G): -1.788 ----- -0.063 0.120 ----- -0.059 RESID 26 (A): -1.356 -0.053 -1.090 -0.588 0.729 -0.202 RESID 27 (V): -1.564 -0.442 1.425 1.084 0.588 -0.217 RESID 28 (N): -0.594 -0.130 0.074 0.264 0.393 0.189 RESID 29 (R): -2.690 0.046 -0.614 -0.133 0.274 -0.050 RESID 30 (L): 2.753 -0.144 -2.840 -0.222 -0.892 -0.264 RESID 31 (S): -4.309 0.111 0.405 -0.952 0.800 -0.772 RESID 32 (S): 1.577 -0.325 0.201 1.365 1.797 0.380 RESID 33 (A): 2.843 -0.035 1.279 0.487 -0.682 0.327 RESID 34 (E): -1.763 0.024 -0.260 1.283 -0.588 0.742 RESID 35 (A): 1.964 -0.361 -0.415 0.512 0.867 -0.118 RESID 36 (A): -0.222 -0.137 1.869 0.550 -1.149 -0.484 RESID 37 (S): 1.725 -0.240 0.772 1.588 -0.681 0.557 RESID 38 (R): 2.544 -0.233 0.863 1.791 1.140 0.192 RESID 39 (V): 1.060 -0.374 1.047 1.660 0.450 -0.013 RESID 40 (S): -0.486 0.116 0.054 1.147 0.574 0.779 RESID 41 (S): -0.275 -0.057 -1.235 1.532 0.542 0.104 RESID 42 (N): -1.698 0.231 -2.869 0.335 2.054 -0.176 RESID 43 (I): -1.541 -0.090 0.030 -0.015 0.309 -1.274 RESID 44 (A): 0.566 0.122 1.641 0.625 -0.640 0.399 RESID 45 (A): -0.391 -0.136 0.426 0.261 0.005 0.142 RESID 46 (I): -2.343 -0.034 -0.576 -1.542 -0.111 -0.200 RESID 47 (A): -0.420 -0.187 0.121 0.975 0.591 0.011 RESID 48 (S): -4.118 -0.241 1.562 0.417 -0.290 0.438 RESID 49 (G): -0.266 ----- -0.182 -0.279 ----- 0.351 RESID 50 (G): 3.373 ----- 0.673 0.106 ----- 0.488 RESID 51 (A): 4.075 -0.845 1.027 2.908 -1.037 1.058 RESID 52 (S): -4.146 0.025 -0.372 -0.034 0.031 -0.545 RESID 53 (A): 0.561 -0.122 -1.753 -0.134 0.859 -0.438 RESID 54 (L): -3.632 -0.197 -1.358 0.130 0.186 -0.364 RESID 55 (P): ----- -0.195 ----- 1.509 -0.176 ----- RESID 56 (S): 2.725 -0.216 1.674 2.163 0.015 -0.302 RESID 57 (V): 4.579 -0.599 1.684 3.106 -2.092 0.761 RESID 58 (I): -2.497 -0.009 -1.489 -1.192 -0.587 0.064 RESID 59 (S): 0.344 -0.218 1.336 0.882 -0.090 -0.926 RESID 60 (N): -0.271 -0.313 0.901 0.979 0.452 0.286 RESID 61 (I): -0.283 -0.189 -0.660 1.192 0.807 1.095 RESID 62 (Y): -0.225 -0.374 -0.519 1.287 0.188 0.840 RESID 63 (S): -2.686 -0.053 0.290 0.342 -0.244 0.405 RESID 64 (G): -0.237 ----- -0.245 0.614 ----- 0.056 RESID 65 (V): 1.889 -0.301 2.390 1.122 -0.154 0.929 RESID 66 (V): 1.640 0.160 1.628 0.303 0.616 0.474 RESID 67 (A): 1.879 0.002 -0.113 0.045 0.038 0.006 RESID 68 (S): -1.427 0.096 -0.573 0.641 0.129 0.046 RESID 69 (G): 0.882 ----- 0.078 0.436 ----- 0.384 RESID 70 (V): 1.152 -0.287 -0.333 1.178 -1.602 -0.638 RESID 71 (S): 1.404 -0.056 -0.522 0.326 0.619 0.062 RESID 72 (S): -2.104 0.040 -0.341 -1.051 -0.464 0.149 RESID 73 (N): -0.481 0.242 -0.780 0.409 -0.458 -0.094 RESID 74 (E): -0.942 0.172 -1.144 -0.383 2.017 0.199 RESID 75 (A): -2.376 -0.247 -0.956 -0.110 0.243 -0.416 RESID 76 (L): -2.281 -0.140 -0.812 0.211 -1.268 0.664 RESID 77 (I): -2.622 -0.143 -1.253 -0.713 -0.058 -0.015 RESID 78 (Q): -0.168 -0.247 -0.656 1.020 -0.394 -0.448 RESID 79 (A): -3.963 -0.138 -0.642 -0.396 -0.376 0.959 RESID 80 (L): -2.352 -0.158 -0.361 0.791 0.963 0.407 RESID 81 (L): -1.212 0.143 0.838 -0.577 1.309 -0.140 RESID 82 (E): 6.297 -0.402 -1.021 2.158 0.242 0.590 RESID 83 (L): 0.203 -0.334 -0.705 0.501 0.208 0.906 RESID 84 (L): 0.580 -0.380 -1.383 1.383 1.687 0.179 RESID 85 (S): -0.219 -0.216 -1.174 2.735 -0.211 -0.074 RESID 86 (A): -0.818 -0.331 -0.800 0.016 -1.050 0.897 RESID 87 (L): 1.282 -0.403 0.222 0.816 2.275 0.572 RESID 88 (V): -1.445 -0.234 -0.269 -0.216 0.135 1.020 RESID 89 (H): 1.875 -0.255 0.915 1.368 1.561 0.743 RESID 90 (V): -0.336 -0.341 0.428 1.342 0.531 0.394 RESID 91 (L): -1.275 -0.235 -0.187 -0.125 1.958 0.083 RESID 92 (S): 0.384 0.167 -1.022 0.730 0.340 0.224 RESID 93 (S): -0.455 0.140 -2.277 -0.769 0.745 -0.057 RESID 94 (A): -1.273 0.462 -1.228 -1.944 2.823 -0.050 RESID 95 (S): 3.430 0.720 0.047 -1.374 2.442 0.617 RESID 96 (I): 6.592 -0.113 -0.379 -0.663 -1.066 0.910 RESID 97 (G): -0.587 ----- 0.065 -0.455 ----- -0.368 RESID 98 (N): 4.453 -0.312 1.450 0.383 -2.608 -0.019 RESID 99 (V): -1.409 -0.171 -2.025 -0.332 -0.077 0.008 RESID 100 (S): -0.692 0.153 -0.091 -1.624 0.904 0.401 RESID 101 (S): 2.318 -0.514 ----- 0.564 -0.382 ----- RESID 102 (V): 2.625 -0.396 2.138 3.207 -0.223 0.246 RESID 103 (G): 0.591 ----- 1.088 0.326 ----- 0.400 RESID 104 (V): 0.198 -0.344 -1.175 0.830 -0.241 -0.279 RESID 105 (D): -0.996 -0.112 0.438 -0.818 -2.075 -0.056 RESID 106 (S): 3.776 -0.094 0.399 0.570 -0.862 -0.028 RESID 107 (T): 1.632 0.296 -0.685 0.338 -1.934 0.658 RESID 108 (L): 0.737 -0.013 0.441 0.802 -0.390 -0.082 RESID 109 (N): -0.113 -0.126 -0.215 0.706 0.703 -0.067 RESID 110 (V): 1.394 0.089 2.493 -0.128 -0.252 0.251 RESID 111 (V): 3.405 -0.273 0.404 2.583 -0.673 0.738 RESID 112 (Q): 1.795 -0.302 0.022 0.911 1.913 0.906 RESID 113 (D): -0.076 -0.140 0.769 0.728 0.490 0.629 RESID 114 (S): -1.199 -0.107 -0.558 0.901 -0.210 0.468 RESID 115 (V): -5.197 -0.235 0.288 1.335 0.001 0.001 RESID 116 (G): -0.949 ----- 0.229 0.275 ----- 0.050 RESID 117 (Q): -1.874 -0.075 -0.252 -0.125 0.740 -0.191 RESID 118 (Y): -0.941 -0.080 -2.454 -0.843 -0.198 -0.048 RESID 119 (V): -1.378 0.294 -2.477 -2.093 0.943 -0.441 DATA CS_STAT_INFO N RMS: 2.427 ppm Count: 117 Average Difference: 0.009 +/- 2.438 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 130 Average Difference: 0.114 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.139 ppm Count: 116 Average Difference: -0.100 +/- 1.139 ppm DATA CS_STAT_INFO CA RMS: 1.122 ppm Count: 118 Average Difference: -0.468 +/- 1.024 ppm DATA CS_STAT_INFO CB RMS: 1.084 ppm Count: 103 Average Difference: -0.032 +/- 1.089 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 116 Average Difference: -0.100 +/- 0.522 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID -4 (S): CB 63.876 63.876 64.186 -0.310 RESID -2 (N): N 118.808 118.808 120.079 -1.271 RESID -2 (N): C 175.184 175.184 174.896 0.288 RESID -2 (N): CA 53.399 53.399 53.854 -0.455 RESID -2 (N): H 8.307 8.307 8.333 -0.026 RESID 2 (T): N 116.876 116.876 118.644 -1.768 RESID 2 (T): HA 4.348 4.348 4.580 -0.232 RESID 2 (T): C 174.600 174.600 175.068 -0.468 RESID 2 (T): CA 61.785 61.785 61.629 0.156 RESID 2 (T): CB 69.800 69.800 69.468 0.332 RESID 2 (T): H 8.176 8.176 8.337 -0.161 RESID 3 (S): N 117.968 117.968 122.462 -4.494 RESID 3 (S): C 174.732 174.732 174.685 0.047 RESID 3 (S): CA 58.585 58.585 59.263 -0.678 RESID 3 (S): H 8.248 8.248 8.918 -0.670 RESID 5 (G): N 108.381 108.381 110.284 -1.903 RESID 5 (G): C 173.728 173.728 173.765 -0.037 RESID 5 (G): CA 45.215 45.215 44.672 0.543 RESID 5 (G): H 8.134 8.134 8.155 -0.021 RESID 6 (Y): N 120.011 120.011 121.343 -1.332 RESID 6 (Y): HA 4.464 4.464 4.836 -0.372 RESID 6 (Y): C 176.232 176.232 175.534 0.698 RESID 6 (Y): CA 58.175 58.175 55.728 2.447 RESID 6 (Y): CB 38.764 38.764 38.704 0.060 RESID 6 (Y): H 8.096 8.096 7.998 0.098 RESID 7 (G): N 110.530 110.530 112.111 -1.581 RESID 7 (G): C 173.772 173.772 172.908 0.864 RESID 7 (G): CA 45.222 45.222 44.626 0.596 RESID 7 (G): H 8.283 8.283 8.557 -0.274 RESID 8 (Y): N 120.132 120.132 119.572 0.560 RESID 8 (Y): HA 4.483 4.483 4.557 -0.074 RESID 8 (Y): C 176.420 176.420 176.713 -0.293 RESID 8 (Y): CA 58.334 58.334 57.579 0.755 RESID 8 (Y): CB 38.745 38.745 40.344 -1.599 RESID 8 (Y): H 7.987 7.987 8.228 -0.241 RESID 9 (G): N 110.831 110.831 113.799 -2.968 RESID 9 (G): C 174.335 174.335 174.168 0.167 RESID 9 (G): CA 45.449 45.449 44.682 0.767 RESID 9 (G): H 8.400 8.400 8.737 -0.337 RESID 10 (T): N 113.216 113.216 115.693 -2.477 RESID 10 (T): HA 4.366 4.366 4.280 0.086 RESID 10 (T): C 174.721 174.721 175.414 -0.693 RESID 10 (T): CA 61.829 61.829 61.813 0.016 RESID 10 (T): CB 69.881 69.881 69.040 0.841 RESID 10 (T): H 8.012 8.012 7.732 0.280 RESID 11 (S): N 117.904 117.904 122.709 -4.805 RESID 11 (S): HA 4.414 4.414 4.510 -0.096 RESID 11 (S): C 174.335 174.335 174.322 0.013 RESID 11 (S): CA 58.363 58.363 58.171 0.192 RESID 11 (S): CB 63.911 63.911 62.263 1.648 RESID 11 (S): H 8.342 8.342 8.736 -0.394 RESID 12 (A): N 126.003 126.003 126.657 -0.654 RESID 12 (A): HA 4.238 4.238 4.255 -0.017 RESID 12 (A): C 177.468 177.468 176.778 0.690 RESID 12 (A): CA 52.772 52.772 52.172 0.600 RESID 12 (A): CB 19.088 19.088 19.045 0.043 RESID 12 (A): H 8.274 8.274 7.961 0.313 RESID 13 (A): N 122.954 122.954 122.711 0.243 RESID 13 (A): HA 4.225 4.225 4.193 0.032 RESID 13 (A): C 178.207 178.207 177.512 0.695 RESID 13 (A): CA 52.579 52.579 52.636 -0.057 RESID 13 (A): CB 19.291 19.291 19.300 -0.009 RESID 13 (A): H 8.121 8.121 7.757 0.364 RESID 14 (A): N 123.733 123.733 125.927 -2.194 RESID 14 (A): HA 4.257 4.257 4.319 -0.062 RESID 14 (A): C 178.227 178.227 178.461 -0.234 RESID 14 (A): CA 52.749 52.749 51.546 1.203 RESID 14 (A): CB 19.276 19.276 19.768 -0.492 RESID 14 (A): H 8.262 8.262 8.166 0.096 RESID 15 (G): N 108.014 108.014 109.600 -1.586 RESID 15 (G): C 173.849 173.849 173.578 0.271 RESID 15 (G): CA 45.311 45.311 44.533 0.778 RESID 15 (G): H 8.239 8.239 8.797 -0.558 RESID 16 (A): N 123.529 123.529 124.268 -0.739 RESID 16 (A): HA 4.298 4.298 4.557 -0.259 RESID 16 (A): C 178.108 178.108 176.478 1.630 RESID 16 (A): CA 52.711 52.711 51.691 1.020 RESID 16 (A): CB 19.316 19.316 19.840 -0.524 RESID 16 (A): H 8.102 8.102 7.573 0.529 RESID 17 (G): N 108.099 108.099 111.009 -2.910 RESID 17 (G): C 174.081 174.081 174.229 -0.148 RESID 17 (G): CA 45.235 45.235 45.057 0.178 RESID 17 (G): H 8.356 8.356 8.698 -0.342 RESID 18 (V): N 119.220 119.220 122.008 -2.788 RESID 18 (V): HA 4.067 4.067 4.276 -0.209 RESID 18 (V): C 175.946 175.946 175.517 0.429 RESID 18 (V): CA 62.283 62.283 61.385 0.898 RESID 18 (V): CB 32.764 32.764 32.448 0.316 RESID 18 (V): H 7.899 7.899 7.838 0.062 RESID 19 (A): N 127.804 127.804 121.769 6.035 RESID 19 (A): HA 4.287 4.287 3.540 0.747 RESID 19 (A): C 177.303 177.303 175.632 1.671 RESID 19 (A): CA 52.460 52.460 53.334 -0.874 RESID 19 (A): CB 19.299 19.299 17.452 1.847 RESID 19 (A): H 8.377 8.377 7.992 0.385 RESID 20 (A): N 123.602 123.602 120.167 3.435 RESID 20 (A): HA 4.279 4.279 4.664 -0.385 RESID 20 (A): C 178.086 178.086 177.673 0.413 RESID 20 (A): CA 52.752 52.752 51.233 1.519 RESID 20 (A): CB 19.315 19.315 20.884 -1.569 RESID 20 (A): H 8.261 8.261 7.834 0.427 RESID 21 (G): N 108.033 108.033 114.178 -6.145 RESID 21 (G): C 174.213 174.213 174.949 -0.736 RESID 21 (G): CA 45.291 45.291 46.484 -1.193 RESID 21 (G): H 8.323 8.323 8.988 -0.665 RESID 22 (S): N 115.596 115.596 118.572 -2.976 RESID 22 (S): HA 4.369 4.369 4.502 -0.133 RESID 22 (S): C 175.328 175.328 172.919 2.409 RESID 22 (S): CA 58.686 58.686 58.140 0.546 RESID 22 (S): CB 63.915 63.915 64.180 -0.265 RESID 22 (S): H 8.118 8.118 8.253 -0.135 RESID 23 (Y): N 121.490 121.490 119.782 1.708 RESID 23 (Y): HA 4.769 4.769 4.814 -0.045 RESID 23 (Y): C 175.890 175.890 174.960 0.930 RESID 23 (Y): CA 57.724 57.724 56.864 0.860 RESID 23 (Y): CB 37.863 37.863 39.464 -1.601 RESID 23 (Y): H 8.620 8.620 7.134 1.486 RESID 24 (A): N 121.940 121.940 126.251 -4.311 RESID 24 (A): HA 3.881 3.881 4.753 -0.872 RESID 24 (A): C 179.366 179.366 177.920 1.446 RESID 24 (A): CA 55.393 55.393 52.066 3.327 RESID 24 (A): CB 18.540 18.540 20.143 -1.603 RESID 24 (A): H 8.127 8.127 9.050 -0.923 RESID 25 (G): N 106.527 106.527 108.705 -2.178 RESID 25 (G): C 175.074 175.074 175.178 -0.104 RESID 25 (G): CA 47.197 47.197 47.277 -0.080 RESID 25 (G): H 8.647 8.647 8.706 -0.059 RESID 26 (A): N 122.752 122.752 123.473 -0.721 RESID 26 (A): HA 4.027 4.027 4.185 -0.158 RESID 26 (A): C 177.490 177.490 178.832 -1.342 RESID 26 (A): CA 54.536 54.536 55.125 -0.589 RESID 26 (A): CB 18.976 18.976 18.195 0.780 RESID 26 (A): H 7.552 7.552 7.734 -0.182 RESID 27 (V): N 113.110 113.110 115.372 -2.262 RESID 27 (V): HA 3.461 3.461 3.838 -0.377 RESID 27 (V): C 179.366 179.366 178.114 1.252 RESID 27 (V): CA 65.563 65.563 64.800 0.763 RESID 27 (V): CB 32.095 32.095 30.994 1.101 RESID 27 (V): H 7.283 7.283 7.629 -0.346 RESID 28 (N): N 119.671 119.671 120.135 -0.464 RESID 28 (N): HA 4.355 4.355 4.467 -0.112 RESID 28 (N): C 177.667 177.667 177.950 -0.283 RESID 28 (N): CA 56.091 56.091 56.157 -0.066 RESID 28 (N): CB 38.320 38.320 37.989 0.331 RESID 28 (N): H 8.374 8.374 8.431 -0.057 RESID 29 (R): N 116.957 116.957 119.783 -2.826 RESID 29 (R): HA 4.118 4.118 4.321 -0.203 RESID 29 (R): C 177.457 177.457 178.165 -0.708 RESID 29 (R): CA 58.695 58.695 57.591 1.104 RESID 29 (R): CB 30.137 30.137 29.455 0.682 RESID 29 (R): H 7.860 7.860 7.998 -0.138 RESID 30 (L): N 121.060 121.060 121.088 -0.028 RESID 30 (L): HA 3.954 3.954 4.201 -0.247 RESID 30 (L): C 174.975 174.975 178.348 -3.373 RESID 30 (L): CA 57.222 57.222 56.922 0.300 RESID 30 (L): CB 40.958 40.958 41.726 -0.768 RESID 30 (L): H 7.524 7.524 7.865 -0.341 RESID 31 (S): N 106.764 106.764 113.551 -6.787 RESID 31 (S): HA 4.523 4.523 4.495 0.028 RESID 31 (S): C 174.666 174.666 173.648 1.018 RESID 31 (S): CA 57.680 57.680 58.396 -0.716 RESID 31 (S): CB 63.290 63.290 62.221 1.069 RESID 31 (S): H 7.046 7.046 7.832 -0.786 RESID 32 (S): N 117.235 117.235 115.523 1.712 RESID 32 (S): HA 4.383 4.383 4.726 -0.343 RESID 32 (S): C 174.677 174.677 174.714 -0.037 RESID 32 (S): CA 58.027 58.027 56.610 1.417 RESID 32 (S): CB 66.069 66.069 64.625 1.444 RESID 32 (S): H 7.721 7.721 7.287 0.434 RESID 33 (A): N 126.048 126.048 125.325 0.723 RESID 33 (A): HA 4.098 4.098 4.098 0.000 RESID 33 (A): C 180.822 180.822 179.662 1.160 RESID 33 (A): CA 54.741 54.741 54.835 -0.094 RESID 33 (A): CB 18.029 18.029 18.749 -0.720 RESID 33 (A): H 8.980 8.980 8.819 0.161 RESID 34 (E): N 117.978 117.978 119.334 -1.356 RESID 34 (E): HA 3.935 3.935 3.908 0.027 RESID 34 (E): C 178.560 178.560 178.704 -0.144 RESID 34 (E): CA 60.374 60.374 59.305 1.069 RESID 34 (E): CB 28.813 28.813 29.192 -0.379 RESID 34 (E): H 8.993 8.993 7.759 1.234 RESID 35 (A): N 123.748 123.748 121.599 2.149 RESID 35 (A): HA 4.051 4.051 4.302 -0.251 RESID 35 (A): C 179.101 179.101 179.652 -0.551 RESID 35 (A): CA 55.419 55.419 54.921 0.498 RESID 35 (A): CB 19.284 19.284 18.274 1.010 RESID 35 (A): H 7.443 7.443 8.160 -0.717 RESID 36 (A): N 118.503 118.503 120.531 -2.028 RESID 36 (A): HA 3.755 3.755 3.875 -0.120 RESID 36 (A): C 180.745 180.745 179.627 1.118 RESID 36 (A): CA 55.541 55.541 54.907 0.634 RESID 36 (A): CB 17.026 17.026 18.413 -1.387 RESID 36 (A): H 7.484 7.484 7.864 -0.380 RESID 37 (S): N 114.688 114.688 114.980 -0.292 RESID 37 (S): HA 4.170 4.170 4.396 -0.226 RESID 37 (S): C 177.214 177.214 176.581 0.633 RESID 37 (S): CA 61.628 61.628 61.811 -0.183 RESID 37 (S): CB 62.653 62.653 63.384 -0.731 RESID 37 (S): H 8.178 8.178 7.851 0.327 RESID 38 (R): N 123.817 123.817 122.211 1.606 RESID 38 (R): HA 4.004 4.004 4.036 -0.032 RESID 38 (R): C 179.564 179.564 178.694 0.870 RESID 38 (R): CA 60.657 60.657 59.307 1.350 RESID 38 (R): CB 31.813 31.813 30.304 1.509 RESID 38 (R): H 7.882 7.882 7.858 0.024 RESID 39 (V): N 120.446 120.446 119.366 1.080 RESID 39 (V): HA 3.329 3.329 3.645 -0.316 RESID 39 (V): C 178.505 178.505 177.568 0.937 RESID 39 (V): CA 68.194 68.194 66.943 1.251 RESID 39 (V): CB 31.570 31.570 31.606 -0.036 RESID 39 (V): H 8.543 8.543 8.259 0.284 RESID 40 (S): N 114.009 114.009 114.704 -0.695 RESID 40 (S): HA 4.080 4.080 3.980 0.100 RESID 40 (S): C 176.340 176.340 176.385 -0.045 RESID 40 (S): CA 62.940 62.940 61.974 0.966 RESID 40 (S): CB 62.953 62.953 62.507 0.446 RESID 40 (S): H 8.602 8.602 7.969 0.633 RESID 41 (S): N 114.648 114.648 114.971 -0.323 RESID 41 (S): HA 4.333 4.333 4.418 -0.085 RESID 41 (S): C 174.390 174.390 175.714 -1.324 RESID 41 (S): CA 60.828 60.828 59.361 1.467 RESID 41 (S): CB 63.563 63.563 63.311 0.252 RESID 41 (S): H 8.003 8.003 7.782 0.221 RESID 42 (N): N 117.849 117.849 119.467 -1.618 RESID 42 (N): HA 4.964 4.964 4.744 0.220 RESID 42 (N): C 174.677 174.677 176.978 -2.301 RESID 42 (N): CA 55.363 55.363 54.946 0.417 RESID 42 (N): CB 42.266 42.266 40.325 1.941 RESID 42 (N): H 7.600 7.600 7.785 -0.185 RESID 43 (I): N 116.952 116.952 117.776 -0.824 RESID 43 (I): HA 3.671 3.671 3.808 -0.137 RESID 43 (I): C 176.773 176.773 176.851 -0.078 RESID 43 (I): CA 65.227 65.227 65.323 -0.096 RESID 43 (I): CB 37.410 37.410 37.273 0.137 RESID 43 (I): H 7.336 7.336 8.662 -1.326 RESID 44 (A): N 122.396 122.396 121.638 0.758 RESID 44 (A): HA 4.036 4.036 4.061 -0.025 RESID 44 (A): C 180.304 180.304 178.503 1.801 RESID 44 (A): CA 55.388 55.388 54.552 0.836 RESID 44 (A): CB 17.488 17.488 18.010 -0.522 RESID 44 (A): H 8.617 8.617 8.354 0.263 RESID 45 (A): N 120.804 120.804 120.476 0.328 RESID 45 (A): HA 4.053 4.053 4.258 -0.205 RESID 45 (A): C 180.591 180.591 179.562 1.029 RESID 45 (A): CA 54.752 54.752 54.022 0.730 RESID 45 (A): CB 18.617 18.617 19.259 -0.642 RESID 45 (A): H 7.913 7.913 7.495 0.418 RESID 46 (I): N 117.637 117.637 119.010 -1.373 RESID 46 (I): HA 3.628 3.628 3.875 -0.247 RESID 46 (I): C 177.612 177.612 178.561 -0.949 RESID 46 (I): CA 63.279 63.279 64.421 -1.142 RESID 46 (I): CB 37.660 37.660 37.853 -0.193 RESID 46 (I): H 7.313 7.313 7.599 -0.286 RESID 47 (A): N 121.493 121.493 122.607 -1.114 RESID 47 (A): HA 3.944 3.944 4.170 -0.226 RESID 47 (A): C 178.538 178.538 178.436 0.102 RESID 47 (A): CA 55.387 55.387 54.710 0.677 RESID 47 (A): CB 18.979 18.979 18.399 0.580 RESID 47 (A): H 8.413 8.413 8.570 -0.157 RESID 48 (S): N 109.024 109.024 111.570 -2.546 RESID 48 (S): HA 4.352 4.352 4.615 -0.263 RESID 48 (S): C 176.056 176.056 174.831 1.225 RESID 48 (S): CA 59.977 59.977 58.359 1.618 RESID 48 (S): CB 63.838 63.838 63.961 -0.123 RESID 48 (S): H 8.030 8.030 7.671 0.359 RESID 49 (G): N 108.121 108.121 107.620 0.501 RESID 49 (G): C 174.820 174.820 174.649 0.171 RESID 49 (G): CA 45.193 45.193 45.404 -0.211 RESID 49 (G): H 8.048 8.048 7.548 0.500 RESID 50 (G): N 111.955 111.955 110.761 1.194 RESID 50 (G): C 174.975 174.975 174.110 0.865 RESID 50 (G): CA 46.182 46.182 46.420 -0.239 RESID 50 (G): H 8.409 8.409 7.889 0.520 RESID 51 (A): N 126.247 126.247 123.691 2.556 RESID 51 (A): HA 3.819 3.819 4.273 -0.454 RESID 51 (A): C 179.697 179.697 179.271 0.426 RESID 51 (A): CA 55.060 55.060 53.482 1.578 RESID 51 (A): CB 18.279 18.279 19.741 -1.462 RESID 51 (A): H 9.119 9.119 7.911 1.208 RESID 52 (S): N 111.975 111.975 114.725 -2.750 RESID 52 (S): HA 4.222 4.222 4.140 0.082 RESID 52 (S): C 174.983 174.983 175.030 -0.047 RESID 52 (S): CA 60.814 60.814 60.104 0.710 RESID 52 (S): CB 62.977 62.977 62.920 0.057 RESID 52 (S): H 8.231 8.231 8.603 -0.372 RESID 53 (A): N 122.484 122.484 122.364 0.120 RESID 53 (A): HA 4.402 4.402 4.275 0.127 RESID 53 (A): C 177.391 177.391 179.638 -2.247 RESID 53 (A): CA 52.127 52.127 53.378 -1.251 RESID 53 (A): CB 19.946 19.946 18.480 1.466 RESID 53 (A): H 7.602 7.602 8.102 -0.500 RESID 54 (L): N 117.414 117.414 120.519 -3.105 RESID 54 (L): HA 3.879 3.879 4.038 -0.159 RESID 54 (L): C 174.434 174.434 176.193 -1.759 RESID 54 (L): CA 60.315 60.315 60.448 -0.133 RESID 54 (L): CB 39.620 39.620 39.554 0.066 RESID 54 (L): H 7.408 7.408 7.459 -0.051 RESID 55 (P): HA 4.191 4.191 4.327 -0.136 RESID 55 (P): CA 66.934 66.934 65.009 1.925 RESID 55 (P): CB 31.050 31.050 31.241 -0.191 RESID 56 (S): N 113.559 113.559 111.723 1.836 RESID 56 (S): HA 4.234 4.234 4.612 -0.378 RESID 56 (S): C 176.552 176.552 174.341 2.211 RESID 56 (S): CA 61.233 61.233 58.423 2.810 RESID 56 (S): CB 62.733 62.733 63.566 -0.834 RESID 56 (S): H 7.834 7.834 7.515 0.319 RESID 57 (V): N 123.292 123.292 118.801 4.491 RESID 57 (V): HA 3.743 3.743 4.378 -0.635 RESID 57 (V): C 178.042 178.042 176.059 1.983 RESID 57 (V): CA 66.460 66.460 63.337 3.123 RESID 57 (V): CB 31.768 31.768 34.139 -2.371 RESID 57 (V): H 8.263 8.263 7.524 0.739 RESID 58 (I): N 118.510 118.510 121.776 -3.266 RESID 58 (I): HA 3.684 3.684 3.652 0.032 RESID 58 (I): C 176.221 176.221 177.696 -1.475 RESID 58 (I): CA 65.082 65.082 66.813 -1.731 RESID 58 (I): CB 37.349 37.349 37.989 -0.640 RESID 58 (I): H 8.873 8.873 8.666 0.207 RESID 59 (S): N 114.238 114.238 113.903 0.335 RESID 59 (S): HA 4.305 4.305 4.334 -0.029 RESID 59 (S): C 177.534 177.534 176.837 0.697 RESID 59 (S): CA 61.586 61.586 61.054 0.532 RESID 59 (S): CB 62.951 62.951 62.997 -0.046 RESID 59 (S): H 7.388 7.388 8.663 -1.275 RESID 60 (N): N 120.810 120.810 120.523 0.287 RESID 60 (N): HA 4.360 4.360 4.587 -0.227 RESID 60 (N): C 178.616 178.616 177.760 0.856 RESID 60 (N): CA 56.715 56.715 55.911 0.804 RESID 60 (N): CB 38.996 38.996 38.329 0.667 RESID 60 (N): H 8.147 8.147 7.530 0.617 RESID 61 (I): N 121.116 121.116 121.372 -0.256 RESID 61 (I): HA 3.521 3.521 3.649 -0.128 RESID 61 (I): C 176.972 176.972 177.814 -0.842 RESID 61 (I): CA 66.562 66.562 65.672 0.890 RESID 61 (I): CB 39.006 39.006 38.037 0.969 RESID 61 (I): H 8.642 8.642 8.223 0.419 RESID 62 (Y): N 119.953 119.953 120.388 -0.435 RESID 62 (Y): HA 3.623 3.623 3.981 -0.358 RESID 62 (Y): C 176.828 176.828 177.597 -0.769 RESID 62 (Y): CA 63.083 63.083 61.816 1.268 RESID 62 (Y): CB 38.975 38.975 38.525 0.450 RESID 62 (Y): H 9.192 9.192 8.627 0.565 RESID 63 (S): N 111.464 111.464 114.856 -3.392 RESID 63 (S): HA 4.035 4.035 4.194 -0.159 RESID 63 (S): C 177.325 177.325 177.153 0.172 RESID 63 (S): CA 62.027 62.027 61.633 0.394 RESID 63 (S): CB 62.565 62.565 62.663 -0.098 RESID 63 (S): H 8.320 8.320 7.939 0.381 RESID 64 (G): N 110.383 110.383 109.070 1.313 RESID 64 (G): C 175.581 175.581 175.554 0.027 RESID 64 (G): CA 47.314 47.314 46.794 0.520 RESID 64 (G): H 7.724 7.724 7.837 -0.113 RESID 65 (V): N 124.665 124.665 120.673 3.992 RESID 65 (V): HA 3.244 3.244 3.729 -0.485 RESID 65 (V): C 180.072 180.072 177.803 2.269 RESID 65 (V): CA 67.004 67.004 65.370 1.634 RESID 65 (V): CB 31.708 31.708 31.546 0.163 RESID 65 (V): H 8.584 8.584 7.470 1.114 RESID 66 (V): N 120.803 120.803 119.141 1.662 RESID 66 (V): HA 3.723 3.723 3.633 0.090 RESID 66 (V): C 179.829 179.829 178.485 1.344 RESID 66 (V): CA 66.215 66.215 65.637 0.578 RESID 66 (V): CB 31.755 31.755 31.045 0.710 RESID 66 (V): H 8.305 8.305 7.854 0.451 RESID 67 (A): N 123.266 123.266 121.450 1.816 RESID 67 (A): HA 4.164 4.164 4.219 -0.055 RESID 67 (A): C 178.560 178.560 178.588 -0.028 RESID 67 (A): CA 54.424 54.424 54.218 0.206 RESID 67 (A): CB 18.011 18.011 17.985 0.026 RESID 67 (A): H 7.979 7.979 7.961 0.018 RESID 68 (S): N 112.669 112.669 114.269 -1.600 RESID 68 (S): HA 4.436 4.436 4.352 0.084 RESID 68 (S): C 174.555 174.555 175.311 -0.756 RESID 68 (S): CA 59.634 59.634 59.004 0.630 RESID 68 (S): CB 63.943 63.943 63.914 0.029 RESID 68 (S): H 7.674 7.674 7.486 0.188 RESID 69 (G): N 109.146 109.146 109.489 -0.343 RESID 69 (G): C 173.904 173.904 173.684 0.220 RESID 69 (G): CA 45.231 45.231 44.654 0.577 RESID 69 (G): H 7.939 7.939 7.523 0.416 RESID 70 (V): N 119.926 119.926 119.331 0.595 RESID 70 (V): HA 3.910 3.910 4.392 -0.482 RESID 70 (V): C 174.997 174.997 175.403 -0.406 RESID 70 (V): CA 62.284 62.284 60.366 1.918 RESID 70 (V): CB 32.424 32.424 33.944 -1.520 RESID 70 (V): H 6.723 6.723 7.405 -0.682 RESID 71 (S): N 120.581 120.581 118.937 1.644 RESID 71 (S): HA 4.386 4.386 4.525 -0.139 RESID 71 (S): C 175.559 175.559 175.250 0.309 RESID 71 (S): CA 58.441 58.441 56.985 1.456 RESID 71 (S): CB 64.632 64.632 64.194 0.438 RESID 71 (S): H 8.577 8.577 8.295 0.282 RESID 72 (S): N 117.898 117.898 118.558 -0.660 RESID 72 (S): HA 4.083 4.083 4.047 0.036 RESID 72 (S): C 176.255 176.255 176.218 0.037 RESID 72 (S): CA 61.586 61.586 62.016 -0.430 RESID 72 (S): CB 62.622 62.622 63.122 -0.500 RESID 72 (S): H 8.889 8.889 8.698 0.191 RESID 73 (N): N 118.976 118.976 119.107 -0.131 RESID 73 (N): HA 4.657 4.657 4.362 0.295 RESID 73 (N): C 176.506 176.506 177.283 -0.777 RESID 73 (N): CA 56.061 56.061 55.674 0.387 RESID 73 (N): CB 38.000 38.000 38.447 -0.447 RESID 73 (N): H 8.519 8.519 8.437 0.082 RESID 74 (E): N 118.543 118.543 119.200 -0.657 RESID 74 (E): HA 4.110 4.110 3.982 0.128 RESID 74 (E): C 176.994 176.994 177.992 -0.998 RESID 74 (E): CA 58.026 58.026 58.204 -0.178 RESID 74 (E): CB 31.363 31.363 29.353 2.010 RESID 74 (E): H 7.768 7.768 7.644 0.124 RESID 75 (A): N 121.901 121.901 124.440 -2.539 RESID 75 (A): HA 3.690 3.690 3.851 -0.161 RESID 75 (A): C 178.318 178.318 178.816 -0.498 RESID 75 (A): CA 55.228 55.228 55.446 -0.218 RESID 75 (A): CB 18.641 18.641 18.200 0.441 RESID 75 (A): H 8.069 8.069 8.305 -0.236 RESID 76 (L): N 117.360 117.360 119.903 -2.543 RESID 76 (L): HA 4.110 4.110 4.140 -0.030 RESID 76 (L): C 177.854 177.854 178.719 -0.865 RESID 76 (L): CA 58.014 58.014 57.855 0.159 RESID 76 (L): CB 40.768 40.768 41.963 -1.195 RESID 76 (L): H 8.121 8.121 7.694 0.427 RESID 77 (I): N 116.714 116.714 118.800 -2.086 RESID 77 (I): HA 3.452 3.452 3.616 -0.164 RESID 77 (I): C 176.883 176.883 178.053 -1.170 RESID 77 (I): CA 64.258 64.258 64.844 -0.586 RESID 77 (I): CB 36.742 36.742 36.796 -0.054 RESID 77 (I): H 7.607 7.607 7.453 0.154 RESID 78 (Q): N 119.338 119.338 119.881 -0.543 RESID 78 (Q): HA 3.632 3.632 3.882 -0.250 RESID 78 (Q): C 177.521 177.521 178.068 -0.547 RESID 78 (Q): CA 60.320 60.320 58.987 1.333 RESID 78 (Q): CB 28.175 28.175 28.037 0.138 RESID 78 (Q): H 8.119 8.119 8.550 -0.431 RESID 79 (A): N 119.218 119.218 121.839 -2.621 RESID 79 (A): HA 3.872 3.872 3.998 -0.126 RESID 79 (A): C 179.311 179.311 179.699 -0.388 RESID 79 (A): CA 54.825 54.825 55.157 -0.332 RESID 79 (A): CB 17.819 17.819 18.409 -0.590 RESID 79 (A): H 8.639 8.639 7.752 0.887 RESID 80 (L): N 116.262 116.262 119.410 -3.148 RESID 80 (L): HA 3.899 3.899 4.031 -0.132 RESID 80 (L): C 178.914 178.914 179.228 -0.314 RESID 80 (L): CA 58.011 58.011 57.568 0.443 RESID 80 (L): CB 41.615 41.615 41.134 0.481 RESID 80 (L): H 8.450 8.450 7.845 0.605 RESID 81 (L): N 118.995 118.995 119.263 -0.268 RESID 81 (L): HA 3.972 3.972 3.893 0.079 RESID 81 (L): C 180.127 180.127 178.860 1.267 RESID 81 (L): CA 57.983 57.983 58.096 -0.113 RESID 81 (L): CB 42.543 42.543 41.332 1.211 RESID 81 (L): H 8.151 8.151 8.379 -0.228 RESID 82 (E): N 124.890 124.890 118.075 6.815 RESID 82 (E): HA 3.633 3.633 4.061 -0.428 RESID 82 (E): C 178.505 178.505 179.367 -0.862 RESID 82 (E): CA 61.300 61.300 59.139 2.162 RESID 82 (E): CB 29.779 29.779 29.813 -0.034 RESID 82 (E): H 8.659 8.659 7.842 0.817 RESID 83 (L): N 121.487 121.487 121.290 0.197 RESID 83 (L): HA 3.820 3.820 4.151 -0.331 RESID 83 (L): C 178.163 178.163 178.859 -0.696 RESID 83 (L): CA 58.155 58.155 57.951 0.204 RESID 83 (L): CB 41.634 41.634 41.461 0.173 RESID 83 (L): H 8.658 8.658 8.367 0.291 RESID 84 (L): N 118.904 118.904 117.218 1.686 RESID 84 (L): HA 3.786 3.786 4.258 -0.472 RESID 84 (L): C 178.064 178.064 178.030 0.034 RESID 84 (L): CA 58.663 58.663 56.430 2.233 RESID 84 (L): CB 42.205 42.205 40.570 1.635 RESID 84 (L): H 8.803 8.803 8.146 0.657 RESID 85 (S): N 114.347 114.347 115.198 -0.851 RESID 85 (S): HA 4.211 4.211 4.510 -0.299 RESID 85 (S): C 174.633 174.633 175.539 -0.906 RESID 85 (S): CA 62.957 62.957 59.786 3.171 RESID 85 (S): CB 62.947 62.947 64.110 -1.163 RESID 85 (S): H 7.879 7.879 7.438 0.441 RESID 86 (A): N 124.206 124.206 125.707 -1.501 RESID 86 (A): HA 3.770 3.770 4.045 -0.275 RESID 86 (A): C 178.538 178.538 179.144 -0.606 RESID 86 (A): CA 55.366 55.366 55.583 -0.217 RESID 86 (A): CB 17.344 17.344 18.417 -1.073 RESID 86 (A): H 8.199 8.199 8.274 -0.075 RESID 87 (L): N 116.463 116.463 115.994 0.469 RESID 87 (L): HA 3.821 3.821 4.138 -0.317 RESID 87 (L): C 178.709 178.709 178.538 0.171 RESID 87 (L): CA 58.354 58.354 57.753 0.601 RESID 87 (L): CB 42.594 42.594 40.353 2.241 RESID 87 (L): H 8.140 8.140 7.437 0.703 RESID 88 (V): N 118.854 118.854 120.855 -2.001 RESID 88 (V): HA 3.403 3.403 3.594 -0.191 RESID 88 (V): C 177.766 177.766 178.041 -0.275 RESID 88 (V): CA 66.665 66.665 66.802 -0.137 RESID 88 (V): CB 31.447 31.447 31.476 -0.029 RESID 88 (V): H 8.716 8.716 7.438 1.278 RESID 89 (H): N 121.227 121.227 119.172 2.055 RESID 89 (H): HA 4.039 4.039 4.286 -0.247 RESID 89 (H): C 178.880 178.880 177.441 1.439 RESID 89 (H): CA 61.322 61.322 60.012 1.310 RESID 89 (H): CB 31.748 31.748 30.268 1.480 RESID 89 (H): H 8.664 8.664 7.908 0.756 RESID 90 (V): N 118.094 118.094 115.858 2.236 RESID 90 (V): HA 3.567 3.567 3.870 -0.303 RESID 90 (V): C 177.733 177.733 177.375 0.358 RESID 90 (V): CA 66.830 66.830 65.402 1.428 RESID 90 (V): CB 31.600 31.600 32.006 -0.406 RESID 90 (V): H 7.994 7.994 7.440 0.554 RESID 91 (L): N 119.672 119.672 121.085 -1.413 RESID 91 (L): HA 3.832 3.832 4.030 -0.198 RESID 91 (L): C 178.869 178.869 179.098 -0.229 RESID 91 (L): CA 57.758 57.758 57.633 0.125 RESID 91 (L): CB 41.939 41.939 40.117 1.822 RESID 91 (L): H 8.393 8.393 8.448 -0.055 RESID 92 (S): N 113.554 113.554 113.621 -0.067 RESID 92 (S): HA 4.297 4.297 4.185 0.112 RESID 92 (S): C 174.500 174.500 175.888 -1.388 RESID 92 (S): CA 61.410 61.410 61.345 0.065 RESID 92 (S): CB 63.254 63.254 63.010 0.244 RESID 92 (S): H 7.900 7.900 7.721 0.179 RESID 93 (S): N 115.055 115.055 115.066 -0.011 RESID 93 (S): HA 4.704 4.704 4.548 0.156 RESID 93 (S): C 173.044 173.044 174.801 -1.757 RESID 93 (S): CA 57.967 57.967 59.162 -1.195 RESID 93 (S): CB 64.574 64.574 64.524 0.050 RESID 93 (S): H 7.420 7.420 7.568 -0.148 RESID 94 (A): N 124.504 124.504 124.700 -0.196 RESID 94 (A): HA 4.629 4.629 4.286 0.343 RESID 94 (A): C 176.199 176.199 177.411 -1.212 RESID 94 (A): CA 51.469 51.469 53.281 -1.812 RESID 94 (A): CB 21.620 21.620 19.150 2.470 RESID 94 (A): H 7.476 7.476 7.562 -0.086 RESID 95 (S): N 115.739 115.739 113.488 2.251 RESID 95 (S): HA 4.758 4.758 4.063 0.695 RESID 95 (S): C 174.136 174.136 174.395 -0.259 RESID 95 (S): CA 57.343 57.343 58.843 -1.500 RESID 95 (S): CB 63.303 63.303 60.244 3.059 RESID 95 (S): H 8.483 8.483 7.751 0.732 RESID 96 (I): N 128.288 128.288 121.863 6.425 RESID 96 (I): HA 3.993 3.993 4.098 -0.105 RESID 96 (I): C 175.868 175.868 177.043 -1.175 RESID 96 (I): CA 61.362 61.362 61.833 -0.471 RESID 96 (I): CB 38.613 38.613 38.974 -0.361 RESID 96 (I): H 8.869 8.869 8.368 0.501 RESID 97 (G): N 115.495 115.495 114.700 0.795 RESID 97 (G): C 173.022 173.022 173.265 -0.243 RESID 97 (G): CA 44.870 44.870 44.439 0.431 RESID 97 (G): H 8.272 8.272 8.445 -0.173 RESID 98 (N): N 120.819 120.819 119.365 1.454 RESID 98 (N): HA 4.648 4.648 4.752 -0.104 RESID 98 (N): C 174.809 174.809 174.914 -0.105 RESID 98 (N): CA 53.426 53.426 52.676 0.750 RESID 98 (N): CB 38.665 38.665 39.061 -0.396 RESID 98 (N): H 8.420 8.420 8.363 0.057 RESID 99 (V): N 122.960 122.960 125.125 -2.165 RESID 99 (V): HA 4.174 4.174 4.108 0.066 RESID 99 (V): C 174.500 174.500 176.239 -1.739 RESID 99 (V): CA 61.368 61.368 62.434 -1.066 RESID 99 (V): CB 33.406 33.406 32.318 1.088 RESID 99 (V): H 8.292 8.292 8.246 0.046 RESID 100 (S): N 120.723 120.723 121.096 -0.373 RESID 100 (S): HA 4.756 4.756 4.626 0.130 RESID 100 (S): C 174.235 174.235 174.825 -0.590 RESID 100 (S): CA 56.687 56.687 58.090 -1.403 RESID 100 (S): CB 64.904 64.904 63.989 0.915 RESID 100 (S): H 8.644 8.644 8.437 0.207 RESID 101 (S): N 117.236 117.236 116.582 0.654 RESID 101 (S): HA 4.130 4.130 4.434 -0.304 RESID 101 (S): CA 59.000 59.000 58.531 0.469 RESID 101 (S): CB 63.104 63.104 63.503 -0.399 RESID 102 (V): N 124.874 124.874 121.610 3.264 RESID 102 (V): HA 3.821 3.821 4.094 -0.273 RESID 102 (V): C 177.545 177.545 176.076 1.469 RESID 102 (V): CA 64.582 64.582 62.182 2.400 RESID 102 (V): CB 31.480 31.480 31.724 -0.243 RESID 102 (V): H 8.090 8.090 7.462 0.628 RESID 103 (G): N 114.589 114.589 115.240 -0.651 RESID 103 (G): C 176.387 176.387 175.388 0.999 RESID 103 (G): CA 45.686 45.686 44.898 0.788 RESID 103 (G): H 9.051 9.051 8.715 0.336 RESID 104 (V): N 121.976 121.976 120.479 1.497 RESID 104 (V): HA 3.348 3.348 3.738 -0.390 RESID 104 (V): C 176.045 176.045 176.680 -0.635 RESID 104 (V): CA 65.889 65.889 64.724 1.165 RESID 104 (V): CB 31.265 31.265 31.154 0.111 RESID 104 (V): H 7.753 7.753 7.935 -0.182 RESID 105 (D): N 117.868 117.868 118.916 -1.048 RESID 105 (D): HA 4.151 4.151 4.347 -0.196 RESID 105 (D): C 178.406 178.406 177.224 1.182 RESID 105 (D): CA 56.710 56.710 56.874 -0.164 RESID 105 (D): CB 38.652 38.652 40.623 -1.971 RESID 105 (D): H 8.719 8.719 8.221 0.498 RESID 106 (S): N 117.500 117.500 113.118 4.382 RESID 106 (S): HA 4.306 4.306 4.744 -0.438 RESID 106 (S): C 176.784 176.784 176.574 0.210 RESID 106 (S): CA 61.523 61.523 59.961 1.562 RESID 106 (S): CB 62.480 62.480 64.206 -1.726 RESID 106 (S): H 7.685 7.685 7.538 0.147 RESID 107 (T): N 121.741 121.741 120.942 0.799 RESID 107 (T): HA 4.373 4.373 4.061 0.312 RESID 107 (T): C 176.227 176.227 176.270 -0.043 RESID 107 (T): CA 66.648 66.648 66.275 0.373 RESID 107 (T): CB 66.884 66.884 68.865 -1.981 RESID 107 (T): H 8.024 8.024 7.530 0.494 RESID 108 (L): N 122.175 122.175 119.824 2.351 RESID 108 (L): HA 3.916 3.916 4.007 -0.091 RESID 108 (L): C 178.560 178.560 177.946 0.614 RESID 108 (L): CA 59.169 59.169 57.015 2.154 RESID 108 (L): CB 41.029 41.029 41.282 -0.253 RESID 108 (L): H 8.475 8.475 8.339 0.136 RESID 109 (N): N 116.499 116.499 117.594 -1.095 RESID 109 (N): HA 4.486 4.486 4.959 -0.473 RESID 109 (N): C 177.181 177.181 177.494 -0.313 RESID 109 (N): CA 56.499 56.499 55.266 1.233 RESID 109 (N): CB 38.985 38.985 38.706 0.279 RESID 109 (N): H 7.567 7.567 7.467 0.100 RESID 110 (V): N 121.382 121.382 120.669 0.713 RESID 110 (V): HA 3.877 3.877 3.838 0.039 RESID 110 (V): C 180.116 180.116 176.924 3.192 RESID 110 (V): CA 66.236 66.236 65.210 1.026 RESID 110 (V): CB 31.560 31.560 31.524 0.036 RESID 110 (V): H 7.978 7.978 7.500 0.478 RESID 111 (V): N 123.748 123.748 120.649 3.099 RESID 111 (V): HA 3.358 3.358 3.605 -0.247 RESID 111 (V): C 177.424 177.424 177.001 0.423 RESID 111 (V): CA 68.182 68.182 66.179 2.003 RESID 111 (V): CB 31.106 31.106 31.637 -0.531 RESID 111 (V): H 8.228 8.228 7.439 0.789 RESID 112 (Q): N 120.331 120.331 118.698 1.633 RESID 112 (Q): HA 3.598 3.598 3.926 -0.328 RESID 112 (Q): C 178.329 178.329 178.534 -0.205 RESID 112 (Q): CA 60.309 60.309 59.295 1.014 RESID 112 (Q): CB 30.141 30.141 28.328 1.813 RESID 112 (Q): H 8.719 8.719 7.891 0.828 RESID 113 (D): N 117.931 117.931 117.850 0.081 RESID 113 (D): HA 4.350 4.350 4.484 -0.134 RESID 113 (D): C 178.406 178.406 177.271 1.135 RESID 113 (D): CA 57.029 57.029 56.423 0.606 RESID 113 (D): CB 41.294 41.294 40.891 0.404 RESID 113 (D): H 8.410 8.410 7.798 0.612 RESID 114 (S): N 113.798 113.798 114.764 -0.966 RESID 114 (S): HA 4.310 4.310 4.420 -0.110 RESID 114 (S): C 175.416 175.416 175.579 -0.163 RESID 114 (S): CA 61.981 61.981 60.753 1.228 RESID 114 (S): CB 63.618 63.618 63.758 -0.140 RESID 114 (S): H 7.973 7.973 7.294 0.679 RESID 115 (V): N 115.306 115.306 120.332 -5.026 RESID 115 (V): HA 4.207 4.207 4.439 -0.232 RESID 115 (V): C 177.325 177.325 177.044 0.281 RESID 115 (V): CA 63.264 63.264 61.578 1.686 RESID 115 (V): CB 32.367 32.367 32.164 0.203 RESID 115 (V): H 8.090 8.090 8.129 -0.039 RESID 116 (G): N 107.952 107.952 109.525 -1.573 RESID 116 (G): C 175.129 175.129 174.883 0.246 RESID 116 (G): CA 47.830 47.830 47.632 0.198 RESID 116 (G): H 7.991 7.991 7.890 0.101 RESID 117 (Q): N 116.191 116.191 118.076 -1.885 RESID 117 (Q): HA 4.053 4.053 3.951 0.102 RESID 117 (Q): C 176.056 176.056 176.162 -0.106 RESID 117 (Q): CA 57.056 57.056 57.373 -0.317 RESID 117 (Q): CB 28.492 28.492 27.561 0.931 RESID 117 (Q): H 7.721 7.721 8.118 -0.397 RESID 118 (Y): N 116.504 116.504 118.789 -2.285 RESID 118 (Y): HA 4.226 4.226 4.437 -0.211 RESID 118 (Y): C 174.919 174.919 177.626 -2.707 RESID 118 (Y): CA 58.651 58.651 59.529 -0.878 RESID 118 (Y): CB 38.991 38.991 39.831 -0.840 RESID 118 (Y): H 7.685 7.685 7.779 -0.094 RESID 119 (V): N 115.145 115.145 117.120 -1.975 RESID 119 (V): HA 4.194 4.194 4.050 0.144 RESID 119 (V): C 174.666 174.666 177.363 -2.697 RESID 119 (V): CA 61.962 61.962 63.566 -1.604 RESID 119 (V): CB 32.617 32.617 32.007 0.610 RESID 119 (V): H 7.132 7.132 7.723 -0.591 N HA C CA CB H RESID -2 (N): -1.271 ----- 0.288 -0.455 ----- -0.026 RESID 2 (T): -1.768 -0.232 -0.468 0.156 0.332 -0.161 RESID 3 (S): -4.494 ----- 0.047 -0.678 ----- -0.670 RESID 5 (G): -1.903 ----- -0.037 0.543 ----- -0.021 RESID 6 (Y): -1.332 -0.372 0.698 2.447 0.060 0.098 RESID 7 (G): -1.581 ----- 0.864 0.596 ----- -0.274 RESID 8 (Y): 0.560 -0.074 -0.293 0.755 -1.599 -0.241 RESID 9 (G): -2.968 ----- 0.167 0.767 ----- -0.337 RESID 10 (T): -2.477 0.086 -0.693 0.016 0.841 0.280 RESID 11 (S): -4.805 -0.096 0.013 0.192 1.648 -0.394 RESID 12 (A): -0.654 -0.017 0.690 0.600 0.043 0.313 RESID 13 (A): 0.243 0.032 0.695 -0.057 -0.009 0.364 RESID 14 (A): -2.194 -0.062 -0.234 1.203 -0.492 0.096 RESID 15 (G): -1.586 ----- 0.271 0.778 ----- -0.558 RESID 16 (A): -0.739 -0.259 1.630 1.020 -0.524 0.529 RESID 17 (G): -2.910 ----- -0.148 0.178 ----- -0.342 RESID 18 (V): -2.788 -0.209 0.429 0.898 0.316 0.062 RESID 19 (A): 6.035 0.747 1.671 -0.874 1.847 0.385 RESID 20 (A): 3.435 -0.385 0.413 1.519 -1.569 0.427 RESID 21 (G): -6.145 ----- -0.736 -1.193 ----- -0.665 RESID 22 (S): -2.976 -0.133 2.409 0.546 -0.265 -0.135 RESID 23 (Y): 1.708 -0.045 0.930 0.860 -1.601 1.486 RESID 24 (A): -4.311 -0.872 1.446 3.327 -1.603 -0.923 RESID 25 (G): -2.178 ----- -0.104 -0.080 ----- -0.059 RESID 26 (A): -0.721 -0.158 -1.342 -0.589 0.780 -0.182 RESID 27 (V): -2.262 -0.377 1.252 0.763 1.101 -0.346 RESID 28 (N): -0.464 -0.112 -0.283 -0.066 0.331 -0.057 RESID 29 (R): -2.826 -0.203 -0.708 1.104 0.682 -0.138 RESID 30 (L): -0.028 -0.247 -3.373 0.300 -0.768 -0.341 RESID 31 (S): -6.787 0.028 1.018 -0.716 1.069 -0.786 RESID 32 (S): 1.712 -0.343 -0.037 1.417 1.444 0.434 RESID 33 (A): 0.723 0.000 1.160 -0.094 -0.720 0.161 RESID 34 (E): -1.356 0.027 -0.144 1.069 -0.379 1.234 RESID 35 (A): 2.149 -0.251 -0.551 0.498 1.010 -0.717 RESID 36 (A): -2.028 -0.120 1.118 0.634 -1.387 -0.380 RESID 37 (S): -0.292 -0.226 0.633 -0.183 -0.731 0.327 RESID 38 (R): 1.606 -0.032 0.870 1.350 1.509 0.024 RESID 39 (V): 1.080 -0.316 0.937 1.251 -0.036 0.284 RESID 40 (S): -0.695 0.100 -0.045 0.966 0.446 0.633 RESID 41 (S): -0.323 -0.085 -1.324 1.467 0.252 0.221 RESID 42 (N): -1.618 0.220 -2.301 0.417 1.941 -0.185 RESID 43 (I): -0.824 -0.137 -0.078 -0.096 0.137 -1.326 RESID 44 (A): 0.758 -0.025 1.801 0.836 -0.522 0.263 RESID 45 (A): 0.328 -0.205 1.029 0.730 -0.642 0.418 RESID 46 (I): -1.373 -0.247 -0.949 -1.142 -0.193 -0.286 RESID 47 (A): -1.114 -0.226 0.102 0.677 0.580 -0.157 RESID 48 (S): -2.546 -0.263 1.225 1.618 -0.123 0.359 RESID 49 (G): 0.501 ----- 0.171 -0.211 ----- 0.500 RESID 50 (G): 1.194 ----- 0.865 -0.239 ----- 0.520 RESID 51 (A): 2.556 -0.454 0.426 1.578 -1.462 1.208 RESID 52 (S): -2.750 0.082 -0.047 0.710 0.057 -0.372 RESID 53 (A): 0.120 0.127 -2.247 -1.251 1.466 -0.500 RESID 54 (L): -3.105 -0.159 -1.759 -0.133 0.066 -0.051 RESID 55 (P): ----- -0.136 ----- 1.925 -0.191 ----- RESID 56 (S): 1.836 -0.378 2.211 2.810 -0.834 0.319 RESID 57 (V): 4.491 -0.635 1.983 3.123 -2.371 0.739 RESID 58 (I): -3.266 0.032 -1.475 -1.731 -0.640 0.207 RESID 59 (S): 0.335 -0.029 0.697 0.532 -0.046 -1.275 RESID 60 (N): 0.287 -0.227 0.856 0.804 0.667 0.617 RESID 61 (I): -0.256 -0.128 -0.842 0.890 0.969 0.419 RESID 62 (Y): -0.435 -0.358 -0.769 1.268 0.450 0.565 RESID 63 (S): -3.392 -0.159 0.172 0.394 -0.098 0.381 RESID 64 (G): 1.313 ----- 0.027 0.520 ----- -0.113 RESID 65 (V): 3.992 -0.485 2.269 1.634 0.163 1.114 RESID 66 (V): 1.662 0.090 1.344 0.578 0.710 0.451 RESID 67 (A): 1.816 -0.055 -0.028 0.206 0.026 0.018 RESID 68 (S): -1.600 0.084 -0.756 0.630 0.029 0.188 RESID 69 (G): -0.343 ----- 0.220 0.577 ----- 0.416 RESID 70 (V): 0.595 -0.482 -0.406 1.918 -1.520 -0.682 RESID 71 (S): 1.644 -0.139 0.309 1.456 0.438 0.282 RESID 72 (S): -0.660 0.036 0.037 -0.430 -0.500 0.191 RESID 73 (N): -0.131 0.295 -0.777 0.387 -0.447 0.082 RESID 74 (E): -0.657 0.128 -0.998 -0.178 2.010 0.124 RESID 75 (A): -2.539 -0.161 -0.498 -0.218 0.441 -0.236 RESID 76 (L): -2.543 -0.030 -0.865 0.159 -1.195 0.427 RESID 77 (I): -2.086 -0.164 -1.170 -0.586 -0.054 0.154 RESID 78 (Q): -0.543 -0.250 -0.547 1.333 0.138 -0.431 RESID 79 (A): -2.621 -0.126 -0.388 -0.332 -0.590 0.887 RESID 80 (L): -3.148 -0.132 -0.314 0.443 0.481 0.605 RESID 81 (L): -0.268 0.079 1.267 -0.113 1.211 -0.228 RESID 82 (E): 6.815 -0.428 -0.862 2.162 -0.034 0.817 RESID 83 (L): 0.197 -0.331 -0.696 0.204 0.173 0.291 RESID 84 (L): 1.686 -0.472 0.034 2.233 1.635 0.657 RESID 85 (S): -0.851 -0.299 -0.906 3.171 -1.163 0.441 RESID 86 (A): -1.501 -0.275 -0.606 -0.217 -1.073 -0.075 RESID 87 (L): 0.469 -0.317 0.171 0.601 2.241 0.703 RESID 88 (V): -2.001 -0.191 -0.275 -0.137 -0.029 1.278 RESID 89 (H): 2.055 -0.247 1.439 1.310 1.480 0.756 RESID 90 (V): 2.236 -0.303 0.358 1.428 -0.406 0.554 RESID 91 (L): -1.413 -0.198 -0.229 0.125 1.822 -0.055 RESID 92 (S): -0.067 0.112 -1.388 0.065 0.244 0.179 RESID 93 (S): -0.011 0.156 -1.757 -1.195 0.050 -0.148 RESID 94 (A): -0.196 0.343 -1.212 -1.812 2.470 -0.086 RESID 95 (S): 2.251 0.695 -0.259 -1.500 3.059 0.732 RESID 96 (I): 6.425 -0.105 -1.175 -0.471 -0.361 0.501 RESID 97 (G): 0.795 ----- -0.243 0.431 ----- -0.173 RESID 98 (N): 1.454 -0.104 -0.105 0.750 -0.396 0.057 RESID 99 (V): -2.165 0.066 -1.739 -1.066 1.088 0.046 RESID 100 (S): -0.373 0.130 -0.590 -1.403 0.915 0.207 RESID 101 (S): 0.654 -0.304 ----- 0.469 -0.399 ----- RESID 102 (V): 3.264 -0.273 1.469 2.400 -0.243 0.628 RESID 103 (G): -0.651 ----- 0.999 0.788 ----- 0.336 RESID 104 (V): 1.497 -0.390 -0.635 1.165 0.111 -0.182 RESID 105 (D): -1.048 -0.196 1.182 -0.164 -1.971 0.498 RESID 106 (S): 4.382 -0.438 0.210 1.562 -1.726 0.147 RESID 107 (T): 0.799 0.312 -0.043 0.373 -1.981 0.494 RESID 108 (L): 2.351 -0.091 0.614 2.154 -0.253 0.136 RESID 109 (N): -1.095 -0.473 -0.313 1.233 0.279 0.100 RESID 110 (V): 0.713 0.039 3.192 1.026 0.036 0.478 RESID 111 (V): 3.099 -0.247 0.423 2.003 -0.531 0.789 RESID 112 (Q): 1.633 -0.328 -0.205 1.014 1.813 0.828 RESID 113 (D): 0.081 -0.134 1.135 0.606 0.404 0.612 RESID 114 (S): -0.966 -0.110 -0.163 1.228 -0.140 0.679 RESID 115 (V): -5.026 -0.232 0.281 1.686 0.203 -0.039 RESID 116 (G): -1.573 ----- 0.246 0.198 ----- 0.101 RESID 117 (Q): -1.885 0.102 -0.106 -0.317 0.931 -0.397 RESID 118 (Y): -2.285 -0.211 -2.707 -0.878 -0.840 -0.094 RESID 119 (V): -1.975 0.144 -2.697 -1.604 0.610 -0.591 DATA CS_STAT_INFO N RMS: 2.379 ppm Count: 117 Average Difference: 0.378 +/- 2.359 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 130 Average Difference: 0.100 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 1.091 ppm Count: 116 Average Difference: -0.015 +/- 1.096 ppm DATA CS_STAT_INFO CA RMS: 1.163 ppm Count: 118 Average Difference: -0.537 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 1.034 ppm Count: 103 Average Difference: -0.100 +/- 1.034 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 116 Average Difference: -0.142 +/- 0.499 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID -4 (S): CB 63.876 63.876 64.159 -0.283 RESID -2 (N): N 118.808 118.808 121.711 -2.903 RESID -2 (N): C 175.184 175.184 174.168 1.016 RESID -2 (N): CA 53.399 53.399 53.672 -0.273 RESID -2 (N): H 8.307 8.307 8.320 -0.013 RESID 2 (T): N 116.876 116.876 125.087 -8.211 RESID 2 (T): HA 4.348 4.348 4.378 -0.030 RESID 2 (T): C 174.600 174.600 173.650 0.950 RESID 2 (T): CA 61.785 61.785 63.789 -2.004 RESID 2 (T): CB 69.800 69.800 68.941 0.859 RESID 2 (T): H 8.176 8.176 8.573 -0.397 RESID 3 (S): N 117.968 117.968 121.525 -3.557 RESID 3 (S): C 174.732 174.732 173.254 1.478 RESID 3 (S): CA 58.585 58.585 57.929 0.656 RESID 3 (S): H 8.248 8.248 8.049 0.199 RESID 5 (G): N 108.381 108.381 107.221 1.160 RESID 5 (G): C 173.728 173.728 172.813 0.915 RESID 5 (G): CA 45.215 45.215 45.023 0.192 RESID 5 (G): H 8.134 8.134 8.263 -0.129 RESID 6 (Y): N 120.011 120.011 120.386 -0.375 RESID 6 (Y): HA 4.464 4.464 4.613 -0.149 RESID 6 (Y): C 176.232 176.232 175.082 1.150 RESID 6 (Y): CA 58.175 58.175 57.666 0.508 RESID 6 (Y): CB 38.764 38.764 40.212 -1.448 RESID 6 (Y): H 8.096 8.096 8.152 -0.056 RESID 7 (G): N 110.530 110.530 111.680 -1.150 RESID 7 (G): C 173.772 173.772 173.060 0.712 RESID 7 (G): CA 45.222 45.222 44.984 0.238 RESID 7 (G): H 8.283 8.283 8.079 0.204 RESID 8 (Y): N 120.132 120.132 119.989 0.143 RESID 8 (Y): HA 4.483 4.483 4.708 -0.225 RESID 8 (Y): C 176.420 176.420 176.258 0.162 RESID 8 (Y): CA 58.334 58.334 58.193 0.141 RESID 8 (Y): CB 38.745 38.745 40.320 -1.575 RESID 8 (Y): H 7.987 7.987 8.409 -0.422 RESID 9 (G): N 110.831 110.831 110.371 0.460 RESID 9 (G): C 174.335 174.335 173.989 0.346 RESID 9 (G): CA 45.449 45.449 44.864 0.585 RESID 9 (G): H 8.400 8.400 8.625 -0.225 RESID 10 (T): N 113.216 113.216 114.738 -1.522 RESID 10 (T): HA 4.366 4.366 4.845 -0.479 RESID 10 (T): C 174.721 174.721 174.024 0.697 RESID 10 (T): CA 61.829 61.829 61.862 -0.033 RESID 10 (T): CB 69.881 69.881 68.598 1.283 RESID 10 (T): H 8.012 8.012 7.956 0.056 RESID 11 (S): N 117.904 117.904 120.077 -2.173 RESID 11 (S): HA 4.414 4.414 4.611 -0.197 RESID 11 (S): C 174.335 174.335 173.303 1.032 RESID 11 (S): CA 58.363 58.363 57.796 0.567 RESID 11 (S): CB 63.911 63.911 65.274 -1.363 RESID 11 (S): H 8.342 8.342 8.168 0.174 RESID 12 (A): N 126.003 126.003 124.664 1.339 RESID 12 (A): HA 4.238 4.238 4.711 -0.473 RESID 12 (A): C 177.468 177.468 176.826 0.642 RESID 12 (A): CA 52.772 52.772 51.493 1.279 RESID 12 (A): CB 19.088 19.088 19.778 -0.690 RESID 12 (A): H 8.274 8.274 8.489 -0.215 RESID 13 (A): N 122.954 122.954 123.296 -0.342 RESID 13 (A): HA 4.225 4.225 4.761 -0.536 RESID 13 (A): C 178.207 178.207 176.386 1.821 RESID 13 (A): CA 52.579 52.579 51.634 0.945 RESID 13 (A): CB 19.291 19.291 20.171 -0.880 RESID 13 (A): H 8.121 8.121 8.606 -0.485 RESID 14 (A): N 123.733 123.733 119.768 3.965 RESID 14 (A): HA 4.257 4.257 4.499 -0.242 RESID 14 (A): C 178.227 178.227 175.955 2.272 RESID 14 (A): CA 52.749 52.749 51.771 0.978 RESID 14 (A): CB 19.276 19.276 20.568 -1.292 RESID 14 (A): H 8.262 8.262 8.280 -0.018 RESID 15 (G): N 108.014 108.014 106.371 1.643 RESID 15 (G): C 173.849 173.849 172.514 1.335 RESID 15 (G): CA 45.311 45.311 45.536 -0.225 RESID 15 (G): H 8.239 8.239 8.170 0.069 RESID 16 (A): N 123.529 123.529 121.908 1.621 RESID 16 (A): HA 4.298 4.298 4.700 -0.402 RESID 16 (A): C 178.108 178.108 177.457 0.651 RESID 16 (A): CA 52.711 52.711 50.950 1.762 RESID 16 (A): CB 19.316 19.316 20.926 -1.610 RESID 16 (A): H 8.102 8.102 8.572 -0.470 RESID 17 (G): N 108.099 108.099 107.509 0.590 RESID 17 (G): C 174.081 174.081 174.869 -0.788 RESID 17 (G): CA 45.235 45.235 44.875 0.360 RESID 17 (G): H 8.356 8.356 8.741 -0.385 RESID 18 (V): N 119.220 119.220 121.853 -2.633 RESID 18 (V): HA 4.067 4.067 4.099 -0.032 RESID 18 (V): C 175.946 175.946 176.322 -0.376 RESID 18 (V): CA 62.283 62.283 61.730 0.553 RESID 18 (V): CB 32.764 32.764 32.137 0.627 RESID 18 (V): H 7.899 7.899 7.462 0.437 RESID 19 (A): N 127.804 127.804 120.634 7.170 RESID 19 (A): HA 4.287 4.287 3.249 1.038 RESID 19 (A): C 177.303 177.303 175.471 1.832 RESID 19 (A): CA 52.460 52.460 53.172 -0.712 RESID 19 (A): CB 19.299 19.299 17.224 2.075 RESID 19 (A): H 8.377 8.377 8.397 -0.020 RESID 20 (A): N 123.602 123.602 120.668 2.934 RESID 20 (A): HA 4.279 4.279 4.534 -0.255 RESID 20 (A): C 178.086 178.086 177.567 0.519 RESID 20 (A): CA 52.752 52.752 50.940 1.812 RESID 20 (A): CB 19.315 19.315 20.887 -1.572 RESID 20 (A): H 8.261 8.261 7.714 0.547 RESID 21 (G): N 108.033 108.033 113.654 -5.621 RESID 21 (G): C 174.213 174.213 175.215 -1.002 RESID 21 (G): CA 45.291 45.291 46.618 -1.327 RESID 21 (G): H 8.323 8.323 8.926 -0.603 RESID 22 (S): N 115.596 115.596 120.361 -4.765 RESID 22 (S): HA 4.369 4.369 4.694 -0.325 RESID 22 (S): C 175.328 175.328 173.149 2.179 RESID 22 (S): CA 58.686 58.686 58.007 0.680 RESID 22 (S): CB 63.915 63.915 63.741 0.174 RESID 22 (S): H 8.118 8.118 8.254 -0.136 RESID 23 (Y): N 121.490 121.490 119.285 2.205 RESID 23 (Y): HA 4.769 4.769 5.120 -0.351 RESID 23 (Y): C 175.890 175.890 175.009 0.881 RESID 23 (Y): CA 57.724 57.724 56.319 1.405 RESID 23 (Y): CB 37.863 37.863 39.385 -1.522 RESID 23 (Y): H 8.620 8.620 7.582 1.038 RESID 24 (A): N 121.940 121.940 127.299 -5.359 RESID 24 (A): HA 3.881 3.881 4.728 -0.847 RESID 24 (A): C 179.366 179.366 177.580 1.786 RESID 24 (A): CA 55.393 55.393 51.963 3.430 RESID 24 (A): CB 18.540 18.540 19.866 -1.326 RESID 24 (A): H 8.127 8.127 8.814 -0.687 RESID 25 (G): N 106.527 106.527 108.548 -2.021 RESID 25 (G): C 175.074 175.074 175.445 -0.371 RESID 25 (G): CA 47.197 47.197 46.926 0.271 RESID 25 (G): H 8.647 8.647 8.180 0.467 RESID 26 (A): N 122.752 122.752 124.272 -1.520 RESID 26 (A): HA 4.027 4.027 4.502 -0.475 RESID 26 (A): C 177.490 177.490 178.163 -0.673 RESID 26 (A): CA 54.536 54.536 54.077 0.459 RESID 26 (A): CB 18.976 18.976 18.795 0.181 RESID 26 (A): H 7.552 7.552 8.138 -0.586 RESID 27 (V): N 113.110 113.110 114.732 -1.622 RESID 27 (V): HA 3.461 3.461 4.111 -0.650 RESID 27 (V): C 179.366 179.366 177.755 1.611 RESID 27 (V): CA 65.563 65.563 64.972 0.591 RESID 27 (V): CB 32.095 32.095 31.974 0.121 RESID 27 (V): H 7.283 7.283 7.537 -0.254 RESID 28 (N): N 119.671 119.671 120.539 -0.868 RESID 28 (N): HA 4.355 4.355 4.553 -0.198 RESID 28 (N): C 177.667 177.667 176.928 0.739 RESID 28 (N): CA 56.091 56.091 55.668 0.423 RESID 28 (N): CB 38.320 38.320 38.202 0.118 RESID 28 (N): H 8.374 8.374 8.391 -0.017 RESID 29 (R): N 116.957 116.957 117.500 -0.543 RESID 29 (R): HA 4.118 4.118 4.341 -0.223 RESID 29 (R): C 177.457 177.457 176.520 0.937 RESID 29 (R): CA 58.695 58.695 56.505 2.190 RESID 29 (R): CB 30.137 30.137 30.177 -0.040 RESID 29 (R): H 7.860 7.860 7.682 0.178 RESID 30 (L): N 121.060 121.060 119.302 1.758 RESID 30 (L): HA 3.954 3.954 4.199 -0.245 RESID 30 (L): C 174.975 174.975 178.345 -3.370 RESID 30 (L): CA 57.222 57.222 57.113 0.109 RESID 30 (L): CB 40.958 40.958 42.137 -1.179 RESID 30 (L): H 7.524 7.524 7.871 -0.347 RESID 31 (S): N 106.764 106.764 113.690 -6.926 RESID 31 (S): HA 4.523 4.523 4.434 0.089 RESID 31 (S): C 174.666 174.666 173.851 0.815 RESID 31 (S): CA 57.680 57.680 58.315 -0.635 RESID 31 (S): CB 63.290 63.290 61.782 1.508 RESID 31 (S): H 7.046 7.046 8.166 -1.120 RESID 32 (S): N 117.235 117.235 117.809 -0.574 RESID 32 (S): HA 4.383 4.383 4.690 -0.307 RESID 32 (S): C 174.677 174.677 174.602 0.075 RESID 32 (S): CA 58.027 58.027 56.696 1.331 RESID 32 (S): CB 66.069 66.069 65.054 1.015 RESID 32 (S): H 7.721 7.721 8.078 -0.357 RESID 33 (A): N 126.048 126.048 128.441 -2.393 RESID 33 (A): HA 4.098 4.098 4.175 -0.077 RESID 33 (A): C 180.822 180.822 179.667 1.155 RESID 33 (A): CA 54.741 54.741 54.922 -0.181 RESID 33 (A): CB 18.029 18.029 18.835 -0.806 RESID 33 (A): H 8.980 8.980 8.885 0.095 RESID 34 (E): N 117.978 117.978 119.666 -1.688 RESID 34 (E): HA 3.935 3.935 3.946 -0.011 RESID 34 (E): C 178.560 178.560 178.673 -0.113 RESID 34 (E): CA 60.374 60.374 59.084 1.290 RESID 34 (E): CB 28.813 28.813 29.251 -0.438 RESID 34 (E): H 8.993 8.993 7.760 1.233 RESID 35 (A): N 123.748 123.748 122.221 1.527 RESID 35 (A): HA 4.051 4.051 4.194 -0.143 RESID 35 (A): C 179.101 179.101 179.550 -0.449 RESID 35 (A): CA 55.419 55.419 54.918 0.501 RESID 35 (A): CB 19.284 19.284 18.198 1.086 RESID 35 (A): H 7.443 7.443 8.239 -0.796 RESID 36 (A): N 118.503 118.503 120.279 -1.776 RESID 36 (A): HA 3.755 3.755 3.928 -0.173 RESID 36 (A): C 180.745 180.745 179.644 1.101 RESID 36 (A): CA 55.541 55.541 55.084 0.457 RESID 36 (A): CB 17.026 17.026 17.919 -0.893 RESID 36 (A): H 7.484 7.484 8.522 -1.038 RESID 37 (S): N 114.688 114.688 113.571 1.117 RESID 37 (S): HA 4.170 4.170 4.066 0.104 RESID 37 (S): C 177.214 177.214 176.641 0.573 RESID 37 (S): CA 61.628 61.628 61.504 0.124 RESID 37 (S): CB 62.653 62.653 62.941 -0.288 RESID 37 (S): H 8.178 8.178 7.905 0.273 RESID 38 (R): N 123.817 123.817 121.784 2.033 RESID 38 (R): HA 4.004 4.004 4.049 -0.045 RESID 38 (R): C 179.564 179.564 178.981 0.583 RESID 38 (R): CA 60.657 60.657 59.348 1.309 RESID 38 (R): CB 31.813 31.813 30.348 1.465 RESID 38 (R): H 7.882 7.882 7.776 0.106 RESID 39 (V): N 120.446 120.446 120.471 -0.025 RESID 39 (V): HA 3.329 3.329 3.565 -0.236 RESID 39 (V): C 178.505 178.505 177.607 0.898 RESID 39 (V): CA 68.194 68.194 66.954 1.240 RESID 39 (V): CB 31.570 31.570 31.617 -0.047 RESID 39 (V): H 8.543 8.543 8.464 0.079 RESID 40 (S): N 114.009 114.009 113.948 0.061 RESID 40 (S): HA 4.080 4.080 4.081 -0.001 RESID 40 (S): C 176.340 176.340 176.139 0.201 RESID 40 (S): CA 62.940 62.940 61.193 1.747 RESID 40 (S): CB 62.953 62.953 62.660 0.293 RESID 40 (S): H 8.602 8.602 8.417 0.185 RESID 41 (S): N 114.648 114.648 115.307 -0.659 RESID 41 (S): HA 4.333 4.333 4.513 -0.180 RESID 41 (S): C 174.390 174.390 175.072 -0.682 RESID 41 (S): CA 60.828 60.828 60.526 0.302 RESID 41 (S): CB 63.563 63.563 63.628 -0.065 RESID 41 (S): H 8.003 8.003 7.562 0.441 RESID 42 (N): N 117.849 117.849 118.942 -1.093 RESID 42 (N): HA 4.964 4.964 4.762 0.202 RESID 42 (N): C 174.677 174.677 176.868 -2.191 RESID 42 (N): CA 55.363 55.363 54.795 0.568 RESID 42 (N): CB 42.266 42.266 39.845 2.421 RESID 42 (N): H 7.600 7.600 7.625 -0.025 RESID 43 (I): N 116.952 116.952 117.321 -0.369 RESID 43 (I): HA 3.671 3.671 3.803 -0.132 RESID 43 (I): C 176.773 176.773 176.860 -0.087 RESID 43 (I): CA 65.227 65.227 65.361 -0.134 RESID 43 (I): CB 37.410 37.410 37.225 0.185 RESID 43 (I): H 7.336 7.336 8.577 -1.241 RESID 44 (A): N 122.396 122.396 121.991 0.405 RESID 44 (A): HA 4.036 4.036 4.051 -0.015 RESID 44 (A): C 180.304 180.304 178.371 1.933 RESID 44 (A): CA 55.388 55.388 54.452 0.937 RESID 44 (A): CB 17.488 17.488 18.054 -0.566 RESID 44 (A): H 8.617 8.617 8.303 0.314 RESID 45 (A): N 120.804 120.804 120.917 -0.113 RESID 45 (A): HA 4.053 4.053 4.226 -0.173 RESID 45 (A): C 180.591 180.591 179.789 0.802 RESID 45 (A): CA 54.752 54.752 53.815 0.937 RESID 45 (A): CB 18.617 18.617 19.487 -0.870 RESID 45 (A): H 7.913 7.913 7.592 0.321 RESID 46 (I): N 117.637 117.637 120.221 -2.584 RESID 46 (I): HA 3.628 3.628 3.724 -0.096 RESID 46 (I): C 177.612 177.612 178.453 -0.841 RESID 46 (I): CA 63.279 63.279 64.762 -1.483 RESID 46 (I): CB 37.660 37.660 37.703 -0.042 RESID 46 (I): H 7.313 7.313 7.775 -0.462 RESID 47 (A): N 121.493 121.493 121.992 -0.499 RESID 47 (A): HA 3.944 3.944 4.117 -0.173 RESID 47 (A): C 178.538 178.538 178.512 0.026 RESID 47 (A): CA 55.387 55.387 54.470 0.917 RESID 47 (A): CB 18.979 18.979 18.335 0.644 RESID 47 (A): H 8.413 8.413 8.299 0.114 RESID 48 (S): N 109.024 109.024 112.974 -3.950 RESID 48 (S): HA 4.352 4.352 4.593 -0.241 RESID 48 (S): C 176.056 176.056 174.526 1.530 RESID 48 (S): CA 59.977 59.977 58.588 1.389 RESID 48 (S): CB 63.838 63.838 64.085 -0.247 RESID 48 (S): H 8.030 8.030 7.616 0.414 RESID 49 (G): N 108.121 108.121 108.695 -0.574 RESID 49 (G): C 174.820 174.820 174.353 0.467 RESID 49 (G): CA 45.193 45.193 45.343 -0.150 RESID 49 (G): H 8.048 8.048 7.788 0.260 RESID 50 (G): N 111.955 111.955 108.403 3.552 RESID 50 (G): C 174.975 174.975 174.186 0.789 RESID 50 (G): CA 46.182 46.182 45.780 0.402 RESID 50 (G): H 8.409 8.409 8.355 0.054 RESID 51 (A): N 126.247 126.247 122.481 3.766 RESID 51 (A): HA 3.819 3.819 4.543 -0.724 RESID 51 (A): C 179.697 179.697 178.710 0.987 RESID 51 (A): CA 55.060 55.060 52.287 2.773 RESID 51 (A): CB 18.279 18.279 19.179 -0.900 RESID 51 (A): H 9.119 9.119 7.865 1.254 RESID 52 (S): N 111.975 111.975 115.780 -3.805 RESID 52 (S): HA 4.222 4.222 4.331 -0.109 RESID 52 (S): C 174.983 174.983 174.998 -0.015 RESID 52 (S): CA 60.814 60.814 59.820 0.994 RESID 52 (S): CB 62.977 62.977 62.975 0.002 RESID 52 (S): H 8.231 8.231 8.458 -0.227 RESID 53 (A): N 122.484 122.484 122.346 0.138 RESID 53 (A): HA 4.402 4.402 4.296 0.106 RESID 53 (A): C 177.391 177.391 179.427 -2.036 RESID 53 (A): CA 52.127 52.127 53.198 -1.071 RESID 53 (A): CB 19.946 19.946 18.409 1.538 RESID 53 (A): H 7.602 7.602 8.043 -0.441 RESID 54 (L): N 117.414 117.414 120.724 -3.310 RESID 54 (L): HA 3.879 3.879 4.085 -0.206 RESID 54 (L): C 174.434 174.434 175.773 -1.339 RESID 54 (L): CA 60.315 60.315 60.028 0.287 RESID 54 (L): CB 39.620 39.620 39.544 0.076 RESID 54 (L): H 7.408 7.408 7.735 -0.327 RESID 55 (P): HA 4.191 4.191 4.339 -0.148 RESID 55 (P): CA 66.934 66.934 64.677 2.257 RESID 55 (P): CB 31.050 31.050 31.158 -0.108 RESID 56 (S): N 113.559 113.559 111.617 1.942 RESID 56 (S): HA 4.234 4.234 4.644 -0.410 RESID 56 (S): C 176.552 176.552 174.379 2.173 RESID 56 (S): CA 61.233 61.233 58.286 2.947 RESID 56 (S): CB 62.733 62.733 64.109 -1.376 RESID 56 (S): H 7.834 7.834 7.555 0.279 RESID 57 (V): N 123.292 123.292 118.728 4.564 RESID 57 (V): HA 3.743 3.743 4.374 -0.631 RESID 57 (V): C 178.042 178.042 175.931 2.111 RESID 57 (V): CA 66.460 66.460 63.052 3.408 RESID 57 (V): CB 31.768 31.768 34.007 -2.239 RESID 57 (V): H 8.263 8.263 7.615 0.648 RESID 58 (I): N 118.510 118.510 121.450 -2.940 RESID 58 (I): HA 3.684 3.684 3.674 0.010 RESID 58 (I): C 176.221 176.221 177.904 -1.683 RESID 58 (I): CA 65.082 65.082 66.612 -1.530 RESID 58 (I): CB 37.349 37.349 37.914 -0.565 RESID 58 (I): H 8.873 8.873 8.600 0.273 RESID 59 (S): N 114.238 114.238 113.557 0.681 RESID 59 (S): HA 4.305 4.305 4.505 -0.200 RESID 59 (S): C 177.534 177.534 176.372 1.162 RESID 59 (S): CA 61.586 61.586 61.223 0.363 RESID 59 (S): CB 62.951 62.951 63.090 -0.139 RESID 59 (S): H 7.388 7.388 8.741 -1.353 RESID 60 (N): N 120.810 120.810 120.702 0.108 RESID 60 (N): HA 4.360 4.360 4.555 -0.195 RESID 60 (N): C 178.616 178.616 177.974 0.642 RESID 60 (N): CA 56.715 56.715 56.092 0.623 RESID 60 (N): CB 38.996 38.996 38.294 0.702 RESID 60 (N): H 8.147 8.147 7.772 0.375 RESID 61 (I): N 121.116 121.116 120.885 0.231 RESID 61 (I): HA 3.521 3.521 3.673 -0.152 RESID 61 (I): C 176.972 176.972 177.778 -0.806 RESID 61 (I): CA 66.562 66.562 65.349 1.213 RESID 61 (I): CB 39.006 39.006 38.017 0.990 RESID 61 (I): H 8.642 8.642 7.728 0.914 RESID 62 (Y): N 119.953 119.953 121.257 -1.304 RESID 62 (Y): HA 3.623 3.623 4.039 -0.416 RESID 62 (Y): C 176.828 176.828 177.514 -0.686 RESID 62 (Y): CA 63.083 63.083 62.120 0.963 RESID 62 (Y): CB 38.975 38.975 38.516 0.459 RESID 62 (Y): H 9.192 9.192 8.401 0.791 RESID 63 (S): N 111.464 111.464 114.991 -3.527 RESID 63 (S): HA 4.035 4.035 4.168 -0.133 RESID 63 (S): C 177.325 177.325 177.076 0.249 RESID 63 (S): CA 62.027 62.027 62.395 -0.368 RESID 63 (S): CB 62.565 62.565 62.708 -0.143 RESID 63 (S): H 8.320 8.320 8.176 0.144 RESID 64 (G): N 110.383 110.383 109.467 0.916 RESID 64 (G): C 175.581 175.581 174.892 0.689 RESID 64 (G): CA 47.314 47.314 46.518 0.796 RESID 64 (G): H 7.724 7.724 7.637 0.087 RESID 65 (V): N 124.665 124.665 120.106 4.559 RESID 65 (V): HA 3.244 3.244 3.908 -0.664 RESID 65 (V): C 180.072 180.072 177.182 2.890 RESID 65 (V): CA 67.004 67.004 64.026 2.978 RESID 65 (V): CB 31.708 31.708 32.559 -0.850 RESID 65 (V): H 8.584 8.584 7.394 1.190 RESID 66 (V): N 120.803 120.803 118.518 2.285 RESID 66 (V): HA 3.723 3.723 3.667 0.056 RESID 66 (V): C 179.829 179.829 177.503 2.326 RESID 66 (V): CA 66.215 66.215 64.944 1.271 RESID 66 (V): CB 31.755 31.755 30.893 0.862 RESID 66 (V): H 8.305 8.305 7.688 0.617 RESID 67 (A): N 123.266 123.266 121.599 1.667 RESID 67 (A): HA 4.164 4.164 4.213 -0.050 RESID 67 (A): C 178.560 178.560 178.903 -0.343 RESID 67 (A): CA 54.424 54.424 54.147 0.278 RESID 67 (A): CB 18.011 18.011 18.804 -0.793 RESID 67 (A): H 7.979 7.979 7.630 0.349 RESID 68 (S): N 112.669 112.669 114.453 -1.784 RESID 68 (S): HA 4.436 4.436 4.335 0.101 RESID 68 (S): C 174.555 174.555 175.391 -0.836 RESID 68 (S): CA 59.634 59.634 58.909 0.725 RESID 68 (S): CB 63.943 63.943 63.543 0.400 RESID 68 (S): H 7.674 7.674 7.322 0.352 RESID 69 (G): N 109.146 109.146 109.590 -0.444 RESID 69 (G): C 173.904 173.904 173.264 0.640 RESID 69 (G): CA 45.231 45.231 44.612 0.619 RESID 69 (G): H 7.939 7.939 7.393 0.546 RESID 70 (V): N 119.926 119.926 119.800 0.126 RESID 70 (V): HA 3.910 3.910 4.328 -0.418 RESID 70 (V): C 174.997 174.997 175.505 -0.508 RESID 70 (V): CA 62.284 62.284 60.618 1.666 RESID 70 (V): CB 32.424 32.424 33.619 -1.195 RESID 70 (V): H 6.723 6.723 7.319 -0.596 RESID 71 (S): N 120.581 120.581 120.145 0.436 RESID 71 (S): HA 4.386 4.386 4.561 -0.175 RESID 71 (S): C 175.559 175.559 175.509 0.050 RESID 71 (S): CA 58.441 58.441 57.820 0.621 RESID 71 (S): CB 64.632 64.632 64.495 0.137 RESID 71 (S): H 8.577 8.577 8.548 0.029 RESID 72 (S): N 117.898 117.898 116.458 1.440 RESID 72 (S): HA 4.083 4.083 4.088 -0.005 RESID 72 (S): C 176.255 176.255 176.721 -0.466 RESID 72 (S): CA 61.586 61.586 61.665 -0.079 RESID 72 (S): CB 62.622 62.622 62.930 -0.308 RESID 72 (S): H 8.889 8.889 8.628 0.261 RESID 73 (N): N 118.976 118.976 120.192 -1.216 RESID 73 (N): HA 4.657 4.657 4.477 0.180 RESID 73 (N): C 176.506 176.506 177.488 -0.982 RESID 73 (N): CA 56.061 56.061 55.546 0.515 RESID 73 (N): CB 38.000 38.000 38.240 -0.240 RESID 73 (N): H 8.519 8.519 8.494 0.025 RESID 74 (E): N 118.543 118.543 120.010 -1.467 RESID 74 (E): HA 4.110 4.110 4.264 -0.154 RESID 74 (E): C 176.994 176.994 178.084 -1.090 RESID 74 (E): CA 58.026 58.026 58.156 -0.130 RESID 74 (E): CB 31.363 31.363 29.733 1.630 RESID 74 (E): H 7.768 7.768 7.498 0.270 RESID 75 (A): N 121.901 121.901 123.984 -2.083 RESID 75 (A): HA 3.690 3.690 4.024 -0.334 RESID 75 (A): C 178.318 178.318 179.573 -1.255 RESID 75 (A): CA 55.228 55.228 55.236 -0.008 RESID 75 (A): CB 18.641 18.641 18.166 0.475 RESID 75 (A): H 8.069 8.069 8.379 -0.310 RESID 76 (L): N 117.360 117.360 118.858 -1.498 RESID 76 (L): HA 4.110 4.110 4.181 -0.071 RESID 76 (L): C 177.854 177.854 178.728 -0.874 RESID 76 (L): CA 58.014 58.014 57.718 0.296 RESID 76 (L): CB 40.768 40.768 42.079 -1.311 RESID 76 (L): H 8.121 8.121 7.510 0.611 RESID 77 (I): N 116.714 116.714 118.902 -2.188 RESID 77 (I): HA 3.452 3.452 3.708 -0.256 RESID 77 (I): C 176.883 176.883 178.020 -1.137 RESID 77 (I): CA 64.258 64.258 64.514 -0.256 RESID 77 (I): CB 36.742 36.742 36.999 -0.257 RESID 77 (I): H 7.607 7.607 7.209 0.398 RESID 78 (Q): N 119.338 119.338 120.666 -1.328 RESID 78 (Q): HA 3.632 3.632 4.098 -0.466 RESID 78 (Q): C 177.521 177.521 178.270 -0.749 RESID 78 (Q): CA 60.320 60.320 59.170 1.150 RESID 78 (Q): CB 28.175 28.175 28.328 -0.153 RESID 78 (Q): H 8.119 8.119 8.706 -0.587 RESID 79 (A): N 119.218 119.218 121.359 -2.141 RESID 79 (A): HA 3.872 3.872 4.049 -0.177 RESID 79 (A): C 179.311 179.311 179.775 -0.464 RESID 79 (A): CA 54.825 54.825 55.249 -0.424 RESID 79 (A): CB 17.819 17.819 18.263 -0.444 RESID 79 (A): H 8.639 8.639 7.721 0.918 RESID 80 (L): N 116.262 116.262 118.845 -2.583 RESID 80 (L): HA 3.899 3.899 4.005 -0.106 RESID 80 (L): C 178.914 178.914 179.092 -0.178 RESID 80 (L): CA 58.011 58.011 57.264 0.747 RESID 80 (L): CB 41.615 41.615 41.711 -0.096 RESID 80 (L): H 8.450 8.450 7.479 0.971 RESID 81 (L): N 118.995 118.995 119.799 -0.804 RESID 81 (L): HA 3.972 3.972 3.930 0.042 RESID 81 (L): C 180.127 180.127 179.490 0.637 RESID 81 (L): CA 57.983 57.983 58.174 -0.191 RESID 81 (L): CB 42.543 42.543 41.182 1.361 RESID 81 (L): H 8.151 8.151 8.451 -0.300 RESID 82 (E): N 124.890 124.890 119.579 5.311 RESID 82 (E): HA 3.633 3.633 4.166 -0.533 RESID 82 (E): C 178.505 178.505 179.277 -0.772 RESID 82 (E): CA 61.300 61.300 58.825 2.475 RESID 82 (E): CB 29.779 29.779 29.501 0.278 RESID 82 (E): H 8.659 8.659 8.247 0.412 RESID 83 (L): N 121.487 121.487 121.288 0.199 RESID 83 (L): HA 3.820 3.820 4.214 -0.394 RESID 83 (L): C 178.163 178.163 178.557 -0.394 RESID 83 (L): CA 58.155 58.155 57.604 0.551 RESID 83 (L): CB 41.634 41.634 41.629 0.005 RESID 83 (L): H 8.658 8.658 7.486 1.172 RESID 84 (L): N 118.904 118.904 119.043 -0.139 RESID 84 (L): HA 3.786 3.786 4.184 -0.398 RESID 84 (L): C 178.064 178.064 178.470 -0.406 RESID 84 (L): CA 58.663 58.663 57.197 1.466 RESID 84 (L): CB 42.205 42.205 40.876 1.329 RESID 84 (L): H 8.803 8.803 8.333 0.470 RESID 85 (S): N 114.347 114.347 114.481 -0.134 RESID 85 (S): HA 4.211 4.211 4.484 -0.273 RESID 85 (S): C 174.633 174.633 175.926 -1.293 RESID 85 (S): CA 62.957 62.957 59.990 2.967 RESID 85 (S): CB 62.947 62.947 64.344 -1.397 RESID 85 (S): H 7.879 7.879 7.930 -0.051 RESID 86 (A): N 124.206 124.206 126.481 -2.275 RESID 86 (A): HA 3.770 3.770 4.072 -0.302 RESID 86 (A): C 178.538 178.538 179.437 -0.899 RESID 86 (A): CA 55.366 55.366 55.354 0.012 RESID 86 (A): CB 17.344 17.344 18.525 -1.181 RESID 86 (A): H 8.199 8.199 7.515 0.684 RESID 87 (L): N 116.463 116.463 115.317 1.146 RESID 87 (L): HA 3.821 3.821 4.187 -0.366 RESID 87 (L): C 178.709 178.709 178.438 0.271 RESID 87 (L): CA 58.354 58.354 57.687 0.667 RESID 87 (L): CB 42.594 42.594 40.558 2.036 RESID 87 (L): H 8.140 8.140 7.551 0.589 RESID 88 (V): N 118.854 118.854 120.770 -1.916 RESID 88 (V): HA 3.403 3.403 3.664 -0.261 RESID 88 (V): C 177.766 177.766 178.134 -0.368 RESID 88 (V): CA 66.665 66.665 66.537 0.128 RESID 88 (V): CB 31.447 31.447 30.813 0.634 RESID 88 (V): H 8.716 8.716 7.516 1.200 RESID 89 (H): N 121.227 121.227 119.618 1.609 RESID 89 (H): HA 4.039 4.039 4.236 -0.197 RESID 89 (H): C 178.880 178.880 177.326 1.554 RESID 89 (H): CA 61.322 61.322 59.995 1.327 RESID 89 (H): CB 31.748 31.748 30.282 1.466 RESID 89 (H): H 8.664 8.664 7.927 0.737 RESID 90 (V): N 118.094 118.094 115.730 2.364 RESID 90 (V): HA 3.567 3.567 3.926 -0.359 RESID 90 (V): C 177.733 177.733 177.456 0.277 RESID 90 (V): CA 66.830 66.830 64.972 1.858 RESID 90 (V): CB 31.600 31.600 31.857 -0.257 RESID 90 (V): H 7.994 7.994 7.447 0.547 RESID 91 (L): N 119.672 119.672 121.264 -1.592 RESID 91 (L): HA 3.832 3.832 4.071 -0.239 RESID 91 (L): C 178.869 178.869 178.810 0.059 RESID 91 (L): CA 57.758 57.758 57.611 0.147 RESID 91 (L): CB 41.939 41.939 40.328 1.611 RESID 91 (L): H 8.393 8.393 7.871 0.522 RESID 92 (S): N 113.554 113.554 112.652 0.902 RESID 92 (S): HA 4.297 4.297 4.059 0.238 RESID 92 (S): C 174.500 174.500 175.478 -0.978 RESID 92 (S): CA 61.410 61.410 60.961 0.449 RESID 92 (S): CB 63.254 63.254 62.719 0.534 RESID 92 (S): H 7.900 7.900 7.798 0.102 RESID 93 (S): N 115.055 115.055 115.848 -0.793 RESID 93 (S): HA 4.704 4.704 4.465 0.239 RESID 93 (S): C 173.044 173.044 174.856 -1.812 RESID 93 (S): CA 57.967 57.967 59.505 -1.538 RESID 93 (S): CB 64.574 64.574 64.138 0.436 RESID 93 (S): H 7.420 7.420 7.495 -0.075 RESID 94 (A): N 124.504 124.504 125.297 -0.793 RESID 94 (A): HA 4.629 4.629 4.093 0.536 RESID 94 (A): C 176.199 176.199 177.544 -1.345 RESID 94 (A): CA 51.469 51.469 53.565 -2.096 RESID 94 (A): CB 21.620 21.620 18.918 2.702 RESID 94 (A): H 7.476 7.476 7.606 -0.130 RESID 95 (S): N 115.739 115.739 113.669 2.070 RESID 95 (S): HA 4.758 4.758 4.097 0.661 RESID 95 (S): C 174.136 174.136 174.237 -0.101 RESID 95 (S): CA 57.343 57.343 58.686 -1.343 RESID 95 (S): CB 63.303 63.303 61.570 1.733 RESID 95 (S): H 8.483 8.483 7.709 0.774 RESID 96 (I): N 128.288 128.288 120.179 8.109 RESID 96 (I): HA 3.993 3.993 4.000 -0.007 RESID 96 (I): C 175.868 175.868 174.474 1.394 RESID 96 (I): CA 61.362 61.362 62.758 -1.396 RESID 96 (I): CB 38.613 38.613 38.982 -0.369 RESID 96 (I): H 8.869 8.869 7.843 1.026 RESID 97 (G): N 115.495 115.495 113.818 1.677 RESID 97 (G): C 173.022 173.022 172.951 0.071 RESID 97 (G): CA 44.870 44.870 44.021 0.849 RESID 97 (G): H 8.272 8.272 8.352 -0.080 RESID 98 (N): N 120.819 120.819 119.678 1.141 RESID 98 (N): HA 4.648 4.648 4.736 -0.088 RESID 98 (N): C 174.809 174.809 175.093 -0.284 RESID 98 (N): CA 53.426 53.426 52.984 0.442 RESID 98 (N): CB 38.665 38.665 38.996 -0.331 RESID 98 (N): H 8.420 8.420 8.395 0.025 RESID 99 (V): N 122.960 122.960 125.630 -2.670 RESID 99 (V): HA 4.174 4.174 4.172 0.002 RESID 99 (V): C 174.500 174.500 176.179 -1.679 RESID 99 (V): CA 61.368 61.368 62.395 -1.027 RESID 99 (V): CB 33.406 33.406 32.784 0.622 RESID 99 (V): H 8.292 8.292 8.007 0.285 RESID 100 (S): N 120.723 120.723 120.744 -0.021 RESID 100 (S): HA 4.756 4.756 4.634 0.122 RESID 100 (S): C 174.235 174.235 175.197 -0.962 RESID 100 (S): CA 56.687 56.687 57.423 -0.736 RESID 100 (S): CB 64.904 64.904 63.600 1.304 RESID 100 (S): H 8.644 8.644 8.603 0.041 RESID 101 (S): N 117.236 117.236 124.732 -7.496 RESID 101 (S): HA 4.130 4.130 4.379 -0.249 RESID 101 (S): CA 59.000 59.000 58.389 0.611 RESID 101 (S): CB 63.104 63.104 62.568 0.536 RESID 102 (V): N 124.874 124.874 121.534 3.340 RESID 102 (V): HA 3.821 3.821 4.143 -0.322 RESID 102 (V): C 177.545 177.545 175.247 2.298 RESID 102 (V): CA 64.582 64.582 61.843 2.740 RESID 102 (V): CB 31.480 31.480 32.057 -0.577 RESID 102 (V): H 8.090 8.090 7.700 0.390 RESID 103 (G): N 114.589 114.589 115.438 -0.849 RESID 103 (G): C 176.387 176.387 175.009 1.378 RESID 103 (G): CA 45.686 45.686 44.876 0.810 RESID 103 (G): H 9.051 9.051 8.661 0.390 RESID 104 (V): N 121.976 121.976 119.156 2.820 RESID 104 (V): HA 3.348 3.348 3.612 -0.264 RESID 104 (V): C 176.045 176.045 176.880 -0.835 RESID 104 (V): CA 65.889 65.889 64.630 1.259 RESID 104 (V): CB 31.265 31.265 31.764 -0.499 RESID 104 (V): H 7.753 7.753 8.020 -0.267 RESID 105 (D): N 117.868 117.868 117.014 0.854 RESID 105 (D): HA 4.151 4.151 4.234 -0.083 RESID 105 (D): C 178.406 178.406 177.863 0.543 RESID 105 (D): CA 56.710 56.710 57.276 -0.566 RESID 105 (D): CB 38.652 38.652 40.516 -1.864 RESID 105 (D): H 8.719 8.719 8.585 0.134 RESID 106 (S): N 117.500 117.500 113.200 4.300 RESID 106 (S): HA 4.306 4.306 4.249 0.057 RESID 106 (S): C 176.784 176.784 176.380 0.404 RESID 106 (S): CA 61.523 61.523 61.381 0.142 RESID 106 (S): CB 62.480 62.480 63.038 -0.558 RESID 106 (S): H 7.685 7.685 7.759 -0.074 RESID 107 (T): N 121.741 121.741 118.799 2.942 RESID 107 (T): HA 4.373 4.373 4.226 0.147 RESID 107 (T): C 176.227 176.227 176.031 0.196 RESID 107 (T): CA 66.648 66.648 65.269 1.379 RESID 107 (T): CB 66.884 66.884 69.029 -2.146 RESID 107 (T): H 8.024 8.024 7.602 0.422 RESID 108 (L): N 122.175 122.175 121.509 0.666 RESID 108 (L): HA 3.916 3.916 4.006 -0.090 RESID 108 (L): C 178.560 178.560 178.191 0.369 RESID 108 (L): CA 59.169 59.169 57.373 1.796 RESID 108 (L): CB 41.029 41.029 41.429 -0.400 RESID 108 (L): H 8.475 8.475 8.044 0.431 RESID 109 (N): N 116.499 116.499 117.767 -1.268 RESID 109 (N): HA 4.486 4.486 4.627 -0.141 RESID 109 (N): C 177.181 177.181 177.239 -0.058 RESID 109 (N): CA 56.499 56.499 56.123 0.376 RESID 109 (N): CB 38.985 38.985 38.645 0.340 RESID 109 (N): H 7.567 7.567 7.624 -0.057 RESID 110 (V): N 121.382 121.382 120.929 0.453 RESID 110 (V): HA 3.877 3.877 3.881 -0.004 RESID 110 (V): C 180.116 180.116 177.581 2.535 RESID 110 (V): CA 66.236 66.236 65.207 1.028 RESID 110 (V): CB 31.560 31.560 31.436 0.124 RESID 110 (V): H 7.978 7.978 7.471 0.507 RESID 111 (V): N 123.748 123.748 120.433 3.315 RESID 111 (V): HA 3.358 3.358 3.933 -0.575 RESID 111 (V): C 177.424 177.424 177.591 -0.167 RESID 111 (V): CA 68.182 68.182 65.013 3.168 RESID 111 (V): CB 31.106 31.106 31.316 -0.210 RESID 111 (V): H 8.228 8.228 7.494 0.734 RESID 112 (Q): N 120.331 120.331 119.169 1.162 RESID 112 (Q): HA 3.598 3.598 3.972 -0.374 RESID 112 (Q): C 178.329 178.329 178.364 -0.035 RESID 112 (Q): CA 60.309 60.309 59.312 0.997 RESID 112 (Q): CB 30.141 30.141 28.378 1.763 RESID 112 (Q): H 8.719 8.719 7.565 1.154 RESID 113 (D): N 117.931 117.931 118.019 -0.088 RESID 113 (D): HA 4.350 4.350 4.447 -0.097 RESID 113 (D): C 178.406 178.406 177.529 0.877 RESID 113 (D): CA 57.029 57.029 56.761 0.268 RESID 113 (D): CB 41.294 41.294 41.061 0.233 RESID 113 (D): H 8.410 8.410 7.688 0.722 RESID 114 (S): N 113.798 113.798 113.966 -0.168 RESID 114 (S): HA 4.310 4.310 4.361 -0.051 RESID 114 (S): C 175.416 175.416 176.219 -0.803 RESID 114 (S): CA 61.981 61.981 60.553 1.428 RESID 114 (S): CB 63.618 63.618 64.231 -0.613 RESID 114 (S): H 7.973 7.973 7.528 0.445 RESID 115 (V): N 115.306 115.306 121.759 -6.453 RESID 115 (V): HA 4.207 4.207 4.353 -0.146 RESID 115 (V): C 177.325 177.325 177.122 0.203 RESID 115 (V): CA 63.264 63.264 62.357 0.907 RESID 115 (V): CB 32.367 32.367 31.914 0.453 RESID 115 (V): H 8.090 8.090 7.961 0.129 RESID 116 (G): N 107.952 107.952 108.730 -0.778 RESID 116 (G): C 175.129 175.129 174.893 0.236 RESID 116 (G): CA 47.830 47.830 47.211 0.619 RESID 116 (G): H 7.991 7.991 7.951 0.040 RESID 117 (Q): N 116.191 116.191 117.856 -1.665 RESID 117 (Q): HA 4.053 4.053 4.210 -0.157 RESID 117 (Q): C 176.056 176.056 176.033 0.023 RESID 117 (Q): CA 57.056 57.056 56.836 0.220 RESID 117 (Q): CB 28.492 28.492 27.912 0.580 RESID 117 (Q): H 7.721 7.721 7.696 0.025 RESID 118 (Y): N 116.504 116.504 118.594 -2.090 RESID 118 (Y): HA 4.226 4.226 4.441 -0.215 RESID 118 (Y): C 174.919 174.919 177.207 -2.288 RESID 118 (Y): CA 58.651 58.651 59.054 -0.403 RESID 118 (Y): CB 38.991 38.991 39.517 -0.526 RESID 118 (Y): H 7.685 7.685 8.009 -0.324 RESID 119 (V): N 115.145 115.145 117.907 -2.762 RESID 119 (V): HA 4.194 4.194 4.035 0.159 RESID 119 (V): C 174.666 174.666 177.020 -2.354 RESID 119 (V): CA 61.962 61.962 63.924 -1.962 RESID 119 (V): CB 32.617 32.617 31.829 0.788 RESID 119 (V): H 7.132 7.132 7.828 -0.696 N HA C CA CB H RESID -2 (N): -2.903 ----- 1.016 -0.273 ----- -0.013 RESID 2 (T): -8.211 -0.030 0.950 -2.004 0.859 -0.397 RESID 3 (S): -3.557 ----- 1.478 0.656 ----- 0.199 RESID 5 (G): 1.160 ----- 0.915 0.192 ----- -0.129 RESID 6 (Y): -0.375 -0.149 1.150 0.508 -1.448 -0.056 RESID 7 (G): -1.150 ----- 0.712 0.238 ----- 0.204 RESID 8 (Y): 0.143 -0.225 0.162 0.141 -1.575 -0.422 RESID 9 (G): 0.460 ----- 0.346 0.585 ----- -0.225 RESID 10 (T): -1.522 -0.479 0.697 -0.033 1.283 0.056 RESID 11 (S): -2.173 -0.197 1.032 0.567 -1.363 0.174 RESID 12 (A): 1.339 -0.473 0.642 1.279 -0.690 -0.215 RESID 13 (A): -0.342 -0.536 1.821 0.945 -0.880 -0.485 RESID 14 (A): 3.965 -0.242 2.272 0.978 -1.292 -0.018 RESID 15 (G): 1.643 ----- 1.335 -0.225 ----- 0.069 RESID 16 (A): 1.621 -0.402 0.651 1.762 -1.610 -0.470 RESID 17 (G): 0.590 ----- -0.788 0.360 ----- -0.385 RESID 18 (V): -2.633 -0.032 -0.376 0.553 0.627 0.437 RESID 19 (A): 7.170 1.038 1.832 -0.712 2.075 -0.020 RESID 20 (A): 2.934 -0.255 0.519 1.812 -1.572 0.547 RESID 21 (G): -5.621 ----- -1.002 -1.327 ----- -0.603 RESID 22 (S): -4.765 -0.325 2.179 0.680 0.174 -0.136 RESID 23 (Y): 2.205 -0.351 0.881 1.405 -1.522 1.038 RESID 24 (A): -5.359 -0.847 1.786 3.430 -1.326 -0.687 RESID 25 (G): -2.021 ----- -0.371 0.271 ----- 0.467 RESID 26 (A): -1.520 -0.475 -0.673 0.459 0.181 -0.586 RESID 27 (V): -1.622 -0.650 1.611 0.591 0.121 -0.254 RESID 28 (N): -0.868 -0.198 0.739 0.423 0.118 -0.017 RESID 29 (R): -0.543 -0.223 0.937 2.190 -0.040 0.178 RESID 30 (L): 1.758 -0.245 -3.370 0.109 -1.179 -0.347 RESID 31 (S): -6.926 0.089 0.815 -0.635 1.508 -1.120 RESID 32 (S): -0.574 -0.307 0.075 1.331 1.015 -0.357 RESID 33 (A): -2.393 -0.077 1.155 -0.181 -0.806 0.095 RESID 34 (E): -1.688 -0.011 -0.113 1.290 -0.438 1.233 RESID 35 (A): 1.527 -0.143 -0.449 0.501 1.086 -0.796 RESID 36 (A): -1.776 -0.173 1.101 0.457 -0.893 -1.038 RESID 37 (S): 1.117 0.104 0.573 0.124 -0.288 0.273 RESID 38 (R): 2.033 -0.045 0.583 1.309 1.465 0.106 RESID 39 (V): -0.025 -0.236 0.898 1.240 -0.047 0.079 RESID 40 (S): 0.061 -0.001 0.201 1.747 0.293 0.185 RESID 41 (S): -0.659 -0.180 -0.682 0.302 -0.065 0.441 RESID 42 (N): -1.093 0.202 -2.191 0.568 2.421 -0.025 RESID 43 (I): -0.369 -0.132 -0.087 -0.134 0.185 -1.241 RESID 44 (A): 0.405 -0.015 1.933 0.937 -0.566 0.314 RESID 45 (A): -0.113 -0.173 0.802 0.937 -0.870 0.321 RESID 46 (I): -2.584 -0.096 -0.841 -1.483 -0.042 -0.462 RESID 47 (A): -0.499 -0.173 0.026 0.917 0.644 0.114 RESID 48 (S): -3.950 -0.241 1.530 1.389 -0.247 0.414 RESID 49 (G): -0.574 ----- 0.467 -0.150 ----- 0.260 RESID 50 (G): 3.552 ----- 0.789 0.402 ----- 0.054 RESID 51 (A): 3.766 -0.724 0.987 2.773 -0.900 1.254 RESID 52 (S): -3.805 -0.109 -0.015 0.994 0.002 -0.227 RESID 53 (A): 0.138 0.106 -2.036 -1.071 1.538 -0.441 RESID 54 (L): -3.310 -0.206 -1.339 0.287 0.076 -0.327 RESID 55 (P): ----- -0.148 ----- 2.257 -0.108 ----- RESID 56 (S): 1.942 -0.410 2.173 2.947 -1.376 0.279 RESID 57 (V): 4.564 -0.631 2.111 3.408 -2.239 0.648 RESID 58 (I): -2.940 0.010 -1.683 -1.530 -0.565 0.273 RESID 59 (S): 0.681 -0.200 1.162 0.363 -0.139 -1.353 RESID 60 (N): 0.108 -0.195 0.642 0.623 0.702 0.375 RESID 61 (I): 0.231 -0.152 -0.806 1.213 0.990 0.914 RESID 62 (Y): -1.304 -0.416 -0.686 0.963 0.459 0.791 RESID 63 (S): -3.527 -0.133 0.249 -0.368 -0.143 0.144 RESID 64 (G): 0.916 ----- 0.689 0.796 ----- 0.087 RESID 65 (V): 4.559 -0.664 2.890 2.978 -0.850 1.190 RESID 66 (V): 2.285 0.056 2.326 1.271 0.862 0.617 RESID 67 (A): 1.667 -0.050 -0.343 0.278 -0.793 0.349 RESID 68 (S): -1.784 0.101 -0.836 0.725 0.400 0.352 RESID 69 (G): -0.444 ----- 0.640 0.619 ----- 0.546 RESID 70 (V): 0.126 -0.418 -0.508 1.666 -1.195 -0.596 RESID 71 (S): 0.436 -0.175 0.050 0.621 0.137 0.029 RESID 72 (S): 1.440 -0.005 -0.466 -0.079 -0.308 0.261 RESID 73 (N): -1.216 0.180 -0.982 0.515 -0.240 0.025 RESID 74 (E): -1.467 -0.154 -1.090 -0.130 1.630 0.270 RESID 75 (A): -2.083 -0.334 -1.255 -0.008 0.475 -0.310 RESID 76 (L): -1.498 -0.071 -0.874 0.296 -1.311 0.611 RESID 77 (I): -2.188 -0.256 -1.137 -0.256 -0.257 0.398 RESID 78 (Q): -1.328 -0.466 -0.749 1.150 -0.153 -0.587 RESID 79 (A): -2.141 -0.177 -0.464 -0.424 -0.444 0.918 RESID 80 (L): -2.583 -0.106 -0.178 0.747 -0.096 0.971 RESID 81 (L): -0.804 0.042 0.637 -0.191 1.361 -0.300 RESID 82 (E): 5.311 -0.533 -0.772 2.475 0.278 0.412 RESID 83 (L): 0.199 -0.394 -0.394 0.551 0.005 1.172 RESID 84 (L): -0.139 -0.398 -0.406 1.466 1.329 0.470 RESID 85 (S): -0.134 -0.273 -1.293 2.967 -1.397 -0.051 RESID 86 (A): -2.275 -0.302 -0.899 0.012 -1.181 0.684 RESID 87 (L): 1.146 -0.366 0.271 0.667 2.036 0.589 RESID 88 (V): -1.916 -0.261 -0.368 0.128 0.634 1.200 RESID 89 (H): 1.609 -0.197 1.554 1.327 1.466 0.737 RESID 90 (V): 2.364 -0.359 0.277 1.858 -0.257 0.547 RESID 91 (L): -1.592 -0.239 0.059 0.147 1.611 0.522 RESID 92 (S): 0.902 0.238 -0.978 0.449 0.534 0.102 RESID 93 (S): -0.793 0.239 -1.812 -1.538 0.436 -0.075 RESID 94 (A): -0.793 0.536 -1.345 -2.096 2.702 -0.130 RESID 95 (S): 2.070 0.661 -0.101 -1.343 1.733 0.774 RESID 96 (I): 8.109 -0.007 1.394 -1.396 -0.369 1.026 RESID 97 (G): 1.677 ----- 0.071 0.849 ----- -0.080 RESID 98 (N): 1.141 -0.088 -0.284 0.442 -0.331 0.025 RESID 99 (V): -2.670 0.002 -1.679 -1.027 0.622 0.285 RESID 100 (S): -0.021 0.122 -0.962 -0.736 1.304 0.041 RESID 101 (S): -7.496 -0.249 ----- 0.611 0.536 ----- RESID 102 (V): 3.340 -0.322 2.298 2.740 -0.577 0.390 RESID 103 (G): -0.849 ----- 1.378 0.810 ----- 0.390 RESID 104 (V): 2.820 -0.264 -0.835 1.259 -0.499 -0.267 RESID 105 (D): 0.854 -0.083 0.543 -0.566 -1.864 0.134 RESID 106 (S): 4.300 0.057 0.404 0.142 -0.558 -0.074 RESID 107 (T): 2.942 0.147 0.196 1.379 -2.146 0.422 RESID 108 (L): 0.666 -0.090 0.369 1.796 -0.400 0.431 RESID 109 (N): -1.268 -0.141 -0.058 0.376 0.340 -0.057 RESID 110 (V): 0.453 -0.004 2.535 1.028 0.124 0.507 RESID 111 (V): 3.315 -0.575 -0.167 3.168 -0.210 0.734 RESID 112 (Q): 1.162 -0.374 -0.035 0.997 1.763 1.154 RESID 113 (D): -0.088 -0.097 0.877 0.268 0.233 0.722 RESID 114 (S): -0.168 -0.051 -0.803 1.428 -0.613 0.445 RESID 115 (V): -6.453 -0.146 0.203 0.907 0.453 0.129 RESID 116 (G): -0.778 ----- 0.236 0.619 ----- 0.040 RESID 117 (Q): -1.665 -0.157 0.023 0.220 0.580 0.025 RESID 118 (Y): -2.090 -0.215 -2.288 -0.403 -0.526 -0.324 RESID 119 (V): -2.762 0.159 -2.354 -1.962 0.788 -0.696 DATA CS_STAT_INFO N RMS: 2.703 ppm Count: 117 Average Difference: 0.289 +/- 2.699 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 130 Average Difference: 0.115 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 1.168 ppm Count: 116 Average Difference: -0.169 +/- 1.160 ppm DATA CS_STAT_INFO CA RMS: 1.255 ppm Count: 118 Average Difference: -0.592 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 1.024 ppm Count: 103 Average Difference: -0.011 +/- 1.029 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 116 Average Difference: -0.140 +/- 0.528 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID -4 (S): CB 63.876 63.876 64.921 -1.045 RESID -2 (N): N 118.808 118.808 120.523 -1.715 RESID -2 (N): C 175.184 175.184 174.757 0.427 RESID -2 (N): CA 53.399 53.399 53.145 0.254 RESID -2 (N): H 8.307 8.307 8.625 -0.318 RESID 2 (T): N 116.876 116.876 113.962 2.914 RESID 2 (T): HA 4.348 4.348 4.663 -0.315 RESID 2 (T): C 174.600 174.600 174.235 0.365 RESID 2 (T): CA 61.785 61.785 60.875 0.910 RESID 2 (T): CB 69.800 69.800 70.978 -1.178 RESID 2 (T): H 8.176 8.176 7.987 0.189 RESID 3 (S): N 117.968 117.968 118.885 -0.917 RESID 3 (S): C 174.732 174.732 175.041 -0.309 RESID 3 (S): CA 58.585 58.585 58.357 0.228 RESID 3 (S): H 8.248 8.248 8.396 -0.148 RESID 5 (G): N 108.381 108.381 107.923 0.458 RESID 5 (G): C 173.728 173.728 173.112 0.616 RESID 5 (G): CA 45.215 45.215 45.093 0.122 RESID 5 (G): H 8.134 8.134 7.808 0.326 RESID 6 (Y): N 120.011 120.011 123.461 -3.450 RESID 6 (Y): HA 4.464 4.464 4.515 -0.051 RESID 6 (Y): C 176.232 176.232 176.150 0.082 RESID 6 (Y): CA 58.175 58.175 57.523 0.652 RESID 6 (Y): CB 38.764 38.764 39.531 -0.767 RESID 6 (Y): H 8.096 8.096 8.288 -0.192 RESID 7 (G): N 110.530 110.530 110.910 -0.380 RESID 7 (G): C 173.772 173.772 173.573 0.199 RESID 7 (G): CA 45.222 45.222 44.373 0.849 RESID 7 (G): H 8.283 8.283 8.292 -0.009 RESID 8 (Y): N 120.132 120.132 117.817 2.315 RESID 8 (Y): HA 4.483 4.483 4.626 -0.143 RESID 8 (Y): C 176.420 176.420 176.633 -0.213 RESID 8 (Y): CA 58.334 58.334 58.315 0.019 RESID 8 (Y): CB 38.745 38.745 39.386 -0.642 RESID 8 (Y): H 7.987 7.987 8.172 -0.185 RESID 9 (G): N 110.831 110.831 112.015 -1.184 RESID 9 (G): C 174.335 174.335 173.966 0.369 RESID 9 (G): CA 45.449 45.449 45.126 0.323 RESID 9 (G): H 8.400 8.400 8.541 -0.141 RESID 10 (T): N 113.216 113.216 114.740 -1.524 RESID 10 (T): HA 4.366 4.366 4.865 -0.499 RESID 10 (T): C 174.721 174.721 174.478 0.243 RESID 10 (T): CA 61.829 61.829 61.999 -0.170 RESID 10 (T): CB 69.881 69.881 70.327 -0.446 RESID 10 (T): H 8.012 8.012 7.895 0.117 RESID 11 (S): N 117.904 117.904 119.476 -1.572 RESID 11 (S): HA 4.414 4.414 4.615 -0.201 RESID 11 (S): C 174.335 174.335 174.101 0.234 RESID 11 (S): CA 58.363 58.363 57.518 0.845 RESID 11 (S): CB 63.911 63.911 63.904 0.007 RESID 11 (S): H 8.342 8.342 8.548 -0.206 RESID 12 (A): N 126.003 126.003 124.308 1.695 RESID 12 (A): HA 4.238 4.238 4.545 -0.307 RESID 12 (A): C 177.468 177.468 176.415 1.053 RESID 12 (A): CA 52.772 52.772 52.362 0.410 RESID 12 (A): CB 19.088 19.088 18.942 0.146 RESID 12 (A): H 8.274 8.274 8.280 -0.006 RESID 13 (A): N 122.954 122.954 124.709 -1.755 RESID 13 (A): HA 4.225 4.225 4.729 -0.504 RESID 13 (A): C 178.207 178.207 176.702 1.505 RESID 13 (A): CA 52.579 52.579 51.885 0.694 RESID 13 (A): CB 19.291 19.291 19.063 0.228 RESID 13 (A): H 8.121 8.121 8.347 -0.226 RESID 14 (A): N 123.733 123.733 124.389 -0.656 RESID 14 (A): HA 4.257 4.257 4.521 -0.264 RESID 14 (A): C 178.227 178.227 175.677 2.550 RESID 14 (A): CA 52.749 52.749 52.310 0.439 RESID 14 (A): CB 19.276 19.276 20.294 -1.018 RESID 14 (A): H 8.262 8.262 8.232 0.030 RESID 15 (G): N 108.014 108.014 106.264 1.750 RESID 15 (G): C 173.849 173.849 172.441 1.408 RESID 15 (G): CA 45.311 45.311 45.897 -0.586 RESID 15 (G): H 8.239 8.239 8.207 0.032 RESID 16 (A): N 123.529 123.529 121.074 2.455 RESID 16 (A): HA 4.298 4.298 4.835 -0.537 RESID 16 (A): C 178.108 178.108 176.489 1.619 RESID 16 (A): CA 52.711 52.711 50.351 2.360 RESID 16 (A): CB 19.316 19.316 21.566 -2.250 RESID 16 (A): H 8.102 8.102 8.087 0.015 RESID 17 (G): N 108.099 108.099 106.212 1.887 RESID 17 (G): C 174.081 174.081 174.009 0.072 RESID 17 (G): CA 45.235 45.235 45.352 -0.117 RESID 17 (G): H 8.356 8.356 8.618 -0.262 RESID 18 (V): N 119.220 119.220 121.851 -2.631 RESID 18 (V): HA 4.067 4.067 4.267 -0.200 RESID 18 (V): C 175.946 175.946 175.383 0.563 RESID 18 (V): CA 62.283 62.283 60.911 1.372 RESID 18 (V): CB 32.764 32.764 33.124 -0.360 RESID 18 (V): H 7.899 7.899 7.511 0.388 RESID 19 (A): N 127.804 127.804 121.206 6.598 RESID 19 (A): HA 4.287 4.287 3.516 0.771 RESID 19 (A): C 177.303 177.303 175.311 1.992 RESID 19 (A): CA 52.460 52.460 53.066 -0.605 RESID 19 (A): CB 19.299 19.299 17.022 2.277 RESID 19 (A): H 8.377 8.377 7.868 0.509 RESID 20 (A): N 123.602 123.602 119.980 3.622 RESID 20 (A): HA 4.279 4.279 4.472 -0.193 RESID 20 (A): C 178.086 178.086 177.032 1.054 RESID 20 (A): CA 52.752 52.752 51.526 1.226 RESID 20 (A): CB 19.315 19.315 20.514 -1.199 RESID 20 (A): H 8.261 8.261 7.622 0.639 RESID 21 (G): N 108.033 108.033 112.724 -4.691 RESID 21 (G): C 174.213 174.213 174.905 -0.692 RESID 21 (G): CA 45.291 45.291 46.647 -1.356 RESID 21 (G): H 8.323 8.323 9.073 -0.750 RESID 22 (S): N 115.596 115.596 117.043 -1.447 RESID 22 (S): HA 4.369 4.369 4.641 -0.272 RESID 22 (S): C 175.328 175.328 172.685 2.643 RESID 22 (S): CA 58.686 58.686 57.350 1.336 RESID 22 (S): CB 63.915 63.915 64.494 -0.579 RESID 22 (S): H 8.118 8.118 8.191 -0.073 RESID 23 (Y): N 121.490 121.490 120.001 1.489 RESID 23 (Y): HA 4.769 4.769 5.626 -0.857 RESID 23 (Y): C 175.890 175.890 174.657 1.233 RESID 23 (Y): CA 57.724 57.724 56.032 1.692 RESID 23 (Y): CB 37.863 37.863 38.953 -1.090 RESID 23 (Y): H 8.620 8.620 7.929 0.691 RESID 24 (A): N 121.940 121.940 127.485 -5.545 RESID 24 (A): HA 3.881 3.881 4.627 -0.746 RESID 24 (A): C 179.366 179.366 177.541 1.825 RESID 24 (A): CA 55.393 55.393 52.060 3.333 RESID 24 (A): CB 18.540 18.540 20.713 -2.173 RESID 24 (A): H 8.127 8.127 9.179 -1.052 RESID 25 (G): N 106.527 106.527 108.318 -1.791 RESID 25 (G): C 175.074 175.074 175.121 -0.047 RESID 25 (G): CA 47.197 47.197 47.486 -0.289 RESID 25 (G): H 8.647 8.647 8.332 0.315 RESID 26 (A): N 122.752 122.752 123.042 -0.290 RESID 26 (A): HA 4.027 4.027 4.407 -0.381 RESID 26 (A): C 177.490 177.490 179.470 -1.980 RESID 26 (A): CA 54.536 54.536 54.394 0.142 RESID 26 (A): CB 18.976 18.976 18.488 0.488 RESID 26 (A): H 7.552 7.552 8.364 -0.812 RESID 27 (V): N 113.110 113.110 114.603 -1.493 RESID 27 (V): HA 3.461 3.461 3.832 -0.371 RESID 27 (V): C 179.366 179.366 177.926 1.440 RESID 27 (V): CA 65.563 65.563 65.284 0.280 RESID 27 (V): CB 32.095 32.095 31.740 0.355 RESID 27 (V): H 7.283 7.283 7.367 -0.084 RESID 28 (N): N 119.671 119.671 119.177 0.494 RESID 28 (N): HA 4.355 4.355 4.537 -0.182 RESID 28 (N): C 177.667 177.667 177.969 -0.302 RESID 28 (N): CA 56.091 56.091 55.774 0.317 RESID 28 (N): CB 38.320 38.320 37.899 0.421 RESID 28 (N): H 8.374 8.374 8.371 0.003 RESID 29 (R): N 116.957 116.957 119.550 -2.593 RESID 29 (R): HA 4.118 4.118 4.143 -0.025 RESID 29 (R): C 177.457 177.457 178.054 -0.597 RESID 29 (R): CA 58.695 58.695 58.081 0.614 RESID 29 (R): CB 30.137 30.137 29.866 0.271 RESID 29 (R): H 7.860 7.860 7.753 0.107 RESID 30 (L): N 121.060 121.060 118.397 2.663 RESID 30 (L): HA 3.954 3.954 4.165 -0.211 RESID 30 (L): C 174.975 174.975 177.291 -2.316 RESID 30 (L): CA 57.222 57.222 56.533 0.689 RESID 30 (L): CB 40.958 40.958 42.124 -1.167 RESID 30 (L): H 7.524 7.524 7.798 -0.274 RESID 31 (S): N 106.764 106.764 111.660 -4.896 RESID 31 (S): HA 4.523 4.523 4.457 0.066 RESID 31 (S): C 174.666 174.666 174.343 0.323 RESID 31 (S): CA 57.680 57.680 58.394 -0.714 RESID 31 (S): CB 63.290 63.290 63.067 0.223 RESID 31 (S): H 7.046 7.046 7.726 -0.680 RESID 32 (S): N 117.235 117.235 115.921 1.314 RESID 32 (S): HA 4.383 4.383 4.696 -0.313 RESID 32 (S): C 174.677 174.677 174.717 -0.040 RESID 32 (S): CA 58.027 58.027 56.177 1.850 RESID 32 (S): CB 66.069 66.069 64.445 1.624 RESID 32 (S): H 7.721 7.721 7.388 0.333 RESID 33 (A): N 126.048 126.048 125.405 0.643 RESID 33 (A): HA 4.098 4.098 4.109 -0.011 RESID 33 (A): C 180.822 180.822 179.771 1.051 RESID 33 (A): CA 54.741 54.741 54.911 -0.170 RESID 33 (A): CB 18.029 18.029 18.590 -0.561 RESID 33 (A): H 8.980 8.980 8.776 0.204 RESID 34 (E): N 117.978 117.978 118.935 -0.957 RESID 34 (E): HA 3.935 3.935 3.937 -0.002 RESID 34 (E): C 178.560 178.560 178.594 -0.034 RESID 34 (E): CA 60.374 60.374 59.361 1.013 RESID 34 (E): CB 28.813 28.813 29.016 -0.203 RESID 34 (E): H 8.993 8.993 8.268 0.725 RESID 35 (A): N 123.748 123.748 122.176 1.572 RESID 35 (A): HA 4.051 4.051 4.420 -0.369 RESID 35 (A): C 179.101 179.101 179.676 -0.575 RESID 35 (A): CA 55.419 55.419 54.873 0.546 RESID 35 (A): CB 19.284 19.284 18.133 1.151 RESID 35 (A): H 7.443 7.443 7.965 -0.522 RESID 36 (A): N 118.503 118.503 120.121 -1.618 RESID 36 (A): HA 3.755 3.755 3.896 -0.141 RESID 36 (A): C 180.745 180.745 179.702 1.043 RESID 36 (A): CA 55.541 55.541 55.054 0.487 RESID 36 (A): CB 17.026 17.026 17.984 -0.958 RESID 36 (A): H 7.484 7.484 7.830 -0.346 RESID 37 (S): N 114.688 114.688 113.915 0.773 RESID 37 (S): HA 4.170 4.170 4.262 -0.092 RESID 37 (S): C 177.214 177.214 176.805 0.409 RESID 37 (S): CA 61.628 61.628 61.029 0.599 RESID 37 (S): CB 62.653 62.653 63.251 -0.598 RESID 37 (S): H 8.178 8.178 8.045 0.133 RESID 38 (R): N 123.817 123.817 120.996 2.821 RESID 38 (R): HA 4.004 4.004 4.114 -0.110 RESID 38 (R): C 179.564 179.564 177.961 1.603 RESID 38 (R): CA 60.657 60.657 58.952 1.705 RESID 38 (R): CB 31.813 31.813 30.470 1.343 RESID 38 (R): H 7.882 7.882 7.748 0.134 RESID 39 (V): N 120.446 120.446 118.305 2.141 RESID 39 (V): HA 3.329 3.329 3.785 -0.456 RESID 39 (V): C 178.505 178.505 177.872 0.633 RESID 39 (V): CA 68.194 68.194 65.609 2.585 RESID 39 (V): CB 31.570 31.570 31.660 -0.090 RESID 39 (V): H 8.543 8.543 8.371 0.172 RESID 40 (S): N 114.009 114.009 114.465 -0.456 RESID 40 (S): HA 4.080 4.080 4.018 0.062 RESID 40 (S): C 176.340 176.340 176.426 -0.086 RESID 40 (S): CA 62.940 62.940 61.971 0.969 RESID 40 (S): CB 62.953 62.953 62.474 0.479 RESID 40 (S): H 8.602 8.602 7.857 0.745 RESID 41 (S): N 114.648 114.648 115.078 -0.430 RESID 41 (S): HA 4.333 4.333 4.452 -0.119 RESID 41 (S): C 174.390 174.390 174.863 -0.473 RESID 41 (S): CA 60.828 60.828 59.312 1.516 RESID 41 (S): CB 63.563 63.563 63.060 0.503 RESID 41 (S): H 8.003 8.003 7.741 0.262 RESID 42 (N): N 117.849 117.849 119.095 -1.246 RESID 42 (N): HA 4.964 4.964 4.887 0.077 RESID 42 (N): C 174.677 174.677 177.634 -2.957 RESID 42 (N): CA 55.363 55.363 54.013 1.350 RESID 42 (N): CB 42.266 42.266 40.590 1.676 RESID 42 (N): H 7.600 7.600 7.877 -0.277 RESID 43 (I): N 116.952 116.952 119.266 -2.314 RESID 43 (I): HA 3.671 3.671 3.729 -0.058 RESID 43 (I): C 176.773 176.773 176.949 -0.176 RESID 43 (I): CA 65.227 65.227 65.127 0.100 RESID 43 (I): CB 37.410 37.410 37.053 0.357 RESID 43 (I): H 7.336 7.336 8.670 -1.334 RESID 44 (A): N 122.396 122.396 121.752 0.644 RESID 44 (A): HA 4.036 4.036 3.954 0.082 RESID 44 (A): C 180.304 180.304 178.627 1.677 RESID 44 (A): CA 55.388 55.388 54.647 0.741 RESID 44 (A): CB 17.488 17.488 18.110 -0.622 RESID 44 (A): H 8.617 8.617 8.361 0.256 RESID 45 (A): N 120.804 120.804 121.406 -0.602 RESID 45 (A): HA 4.053 4.053 4.197 -0.144 RESID 45 (A): C 180.591 180.591 180.155 0.436 RESID 45 (A): CA 54.752 54.752 54.542 0.210 RESID 45 (A): CB 18.617 18.617 18.628 -0.011 RESID 45 (A): H 7.913 7.913 7.748 0.165 RESID 46 (I): N 117.637 117.637 119.834 -2.197 RESID 46 (I): HA 3.628 3.628 3.804 -0.176 RESID 46 (I): C 177.612 177.612 178.342 -0.730 RESID 46 (I): CA 63.279 63.279 64.566 -1.287 RESID 46 (I): CB 37.660 37.660 37.854 -0.194 RESID 46 (I): H 7.313 7.313 7.506 -0.193 RESID 47 (A): N 121.493 121.493 121.696 -0.203 RESID 47 (A): HA 3.944 3.944 4.161 -0.217 RESID 47 (A): C 178.538 178.538 178.299 0.239 RESID 47 (A): CA 55.387 55.387 54.211 1.176 RESID 47 (A): CB 18.979 18.979 18.402 0.577 RESID 47 (A): H 8.413 8.413 8.418 -0.005 RESID 48 (S): N 109.024 109.024 113.049 -4.025 RESID 48 (S): HA 4.352 4.352 4.620 -0.268 RESID 48 (S): C 176.056 176.056 174.444 1.612 RESID 48 (S): CA 59.977 59.977 59.366 0.611 RESID 48 (S): CB 63.838 63.838 64.318 -0.480 RESID 48 (S): H 8.030 8.030 7.513 0.517 RESID 49 (G): N 108.121 108.121 108.111 0.010 RESID 49 (G): C 174.820 174.820 174.551 0.269 RESID 49 (G): CA 45.193 45.193 45.444 -0.251 RESID 49 (G): H 8.048 8.048 7.777 0.271 RESID 50 (G): N 111.955 111.955 108.730 3.225 RESID 50 (G): C 174.975 174.975 174.235 0.740 RESID 50 (G): CA 46.182 46.182 45.933 0.249 RESID 50 (G): H 8.409 8.409 8.398 0.011 RESID 51 (A): N 126.247 126.247 122.306 3.941 RESID 51 (A): HA 3.819 3.819 4.545 -0.726 RESID 51 (A): C 179.697 179.697 178.920 0.777 RESID 51 (A): CA 55.060 55.060 52.100 2.960 RESID 51 (A): CB 18.279 18.279 19.230 -0.951 RESID 51 (A): H 9.119 9.119 7.838 1.281 RESID 52 (S): N 111.975 111.975 115.550 -3.575 RESID 52 (S): HA 4.222 4.222 4.316 -0.094 RESID 52 (S): C 174.983 174.983 174.946 0.037 RESID 52 (S): CA 60.814 60.814 60.126 0.688 RESID 52 (S): CB 62.977 62.977 62.969 0.008 RESID 52 (S): H 8.231 8.231 8.475 -0.244 RESID 53 (A): N 122.484 122.484 121.698 0.786 RESID 53 (A): HA 4.402 4.402 4.244 0.158 RESID 53 (A): C 177.391 177.391 178.937 -1.546 RESID 53 (A): CA 52.127 52.127 53.360 -1.233 RESID 53 (A): CB 19.946 19.946 18.602 1.344 RESID 53 (A): H 7.602 7.602 8.015 -0.413 RESID 54 (L): N 117.414 117.414 120.391 -2.977 RESID 54 (L): HA 3.879 3.879 4.084 -0.205 RESID 54 (L): C 174.434 174.434 175.876 -1.442 RESID 54 (L): CA 60.315 60.315 60.094 0.220 RESID 54 (L): CB 39.620 39.620 39.539 0.081 RESID 54 (L): H 7.408 7.408 7.662 -0.254 RESID 55 (P): HA 4.191 4.191 4.309 -0.118 RESID 55 (P): CA 66.934 66.934 65.078 1.856 RESID 55 (P): CB 31.050 31.050 31.232 -0.182 RESID 56 (S): N 113.559 113.559 112.639 0.920 RESID 56 (S): HA 4.234 4.234 4.411 -0.177 RESID 56 (S): C 176.552 176.552 175.950 0.602 RESID 56 (S): CA 61.233 61.233 60.946 0.288 RESID 56 (S): CB 62.733 62.733 64.209 -1.476 RESID 56 (S): H 7.834 7.834 7.494 0.340 RESID 57 (V): N 123.292 123.292 122.400 0.892 RESID 57 (V): HA 3.743 3.743 4.074 -0.331 RESID 57 (V): C 178.042 178.042 177.852 0.190 RESID 57 (V): CA 66.460 66.460 65.485 0.975 RESID 57 (V): CB 31.768 31.768 31.916 -0.148 RESID 57 (V): H 8.263 8.263 8.185 0.078 RESID 58 (I): N 118.510 118.510 120.197 -1.687 RESID 58 (I): HA 3.684 3.684 3.695 -0.011 RESID 58 (I): C 176.221 176.221 178.295 -2.074 RESID 58 (I): CA 65.082 65.082 66.225 -1.143 RESID 58 (I): CB 37.349 37.349 37.575 -0.226 RESID 58 (I): H 8.873 8.873 8.286 0.587 RESID 59 (S): N 114.238 114.238 112.510 1.728 RESID 59 (S): HA 4.305 4.305 4.621 -0.316 RESID 59 (S): C 177.534 177.534 175.917 1.617 RESID 59 (S): CA 61.586 61.586 60.261 1.325 RESID 59 (S): CB 62.951 62.951 63.378 -0.427 RESID 59 (S): H 7.388 7.388 8.715 -1.327 RESID 60 (N): N 120.810 120.810 120.532 0.278 RESID 60 (N): HA 4.360 4.360 4.662 -0.302 RESID 60 (N): C 178.616 178.616 177.399 1.217 RESID 60 (N): CA 56.715 56.715 55.520 1.195 RESID 60 (N): CB 38.996 38.996 38.832 0.164 RESID 60 (N): H 8.147 8.147 7.700 0.447 RESID 61 (I): N 121.116 121.116 120.935 0.181 RESID 61 (I): HA 3.521 3.521 3.680 -0.159 RESID 61 (I): C 176.972 176.972 177.556 -0.584 RESID 61 (I): CA 66.562 66.562 65.134 1.428 RESID 61 (I): CB 39.006 39.006 38.098 0.908 RESID 61 (I): H 8.642 8.642 7.913 0.729 RESID 62 (Y): N 119.953 119.953 120.438 -0.485 RESID 62 (Y): HA 3.623 3.623 3.946 -0.323 RESID 62 (Y): C 176.828 176.828 177.453 -0.625 RESID 62 (Y): CA 63.083 63.083 61.781 1.302 RESID 62 (Y): CB 38.975 38.975 38.148 0.827 RESID 62 (Y): H 9.192 9.192 7.940 1.252 RESID 63 (S): N 111.464 111.464 113.897 -2.433 RESID 63 (S): HA 4.035 4.035 4.170 -0.135 RESID 63 (S): C 177.325 177.325 177.065 0.260 RESID 63 (S): CA 62.027 62.027 61.252 0.775 RESID 63 (S): CB 62.565 62.565 62.360 0.205 RESID 63 (S): H 8.320 8.320 7.953 0.367 RESID 64 (G): N 110.383 110.383 108.749 1.634 RESID 64 (G): C 175.581 175.581 175.330 0.251 RESID 64 (G): CA 47.314 47.314 46.588 0.726 RESID 64 (G): H 7.724 7.724 7.433 0.291 RESID 65 (V): N 124.665 124.665 120.901 3.764 RESID 65 (V): HA 3.244 3.244 3.642 -0.398 RESID 65 (V): C 180.072 180.072 178.138 1.934 RESID 65 (V): CA 67.004 67.004 65.569 1.435 RESID 65 (V): CB 31.708 31.708 31.866 -0.159 RESID 65 (V): H 8.584 8.584 7.210 1.374 RESID 66 (V): N 120.803 120.803 119.148 1.655 RESID 66 (V): HA 3.723 3.723 3.527 0.196 RESID 66 (V): C 179.829 179.829 176.914 2.915 RESID 66 (V): CA 66.215 66.215 65.647 0.568 RESID 66 (V): CB 31.755 31.755 31.489 0.266 RESID 66 (V): H 8.305 8.305 7.630 0.675 RESID 67 (A): N 123.266 123.266 120.185 3.081 RESID 67 (A): HA 4.164 4.164 4.177 -0.013 RESID 67 (A): C 178.560 178.560 178.582 -0.022 RESID 67 (A): CA 54.424 54.424 53.982 0.442 RESID 67 (A): CB 18.011 18.011 18.379 -0.368 RESID 67 (A): H 7.979 7.979 7.667 0.312 RESID 68 (S): N 112.669 112.669 114.107 -1.438 RESID 68 (S): HA 4.436 4.436 4.405 0.031 RESID 68 (S): C 174.555 174.555 174.945 -0.390 RESID 68 (S): CA 59.634 59.634 58.822 0.812 RESID 68 (S): CB 63.943 63.943 63.876 0.067 RESID 68 (S): H 7.674 7.674 7.762 -0.088 RESID 69 (G): N 109.146 109.146 109.244 -0.098 RESID 69 (G): C 173.904 173.904 173.796 0.108 RESID 69 (G): CA 45.231 45.231 44.724 0.507 RESID 69 (G): H 7.939 7.939 7.493 0.446 RESID 70 (V): N 119.926 119.926 119.437 0.489 RESID 70 (V): HA 3.910 3.910 4.391 -0.481 RESID 70 (V): C 174.997 174.997 175.813 -0.816 RESID 70 (V): CA 62.284 62.284 60.891 1.393 RESID 70 (V): CB 32.424 32.424 33.649 -1.225 RESID 70 (V): H 6.723 6.723 7.567 -0.844 RESID 71 (S): N 120.581 120.581 118.575 2.006 RESID 71 (S): HA 4.386 4.386 4.413 -0.027 RESID 71 (S): C 175.559 175.559 175.419 0.140 RESID 71 (S): CA 58.441 58.441 57.766 0.676 RESID 71 (S): CB 64.632 64.632 64.393 0.239 RESID 71 (S): H 8.577 8.577 8.446 0.131 RESID 72 (S): N 117.898 117.898 119.622 -1.724 RESID 72 (S): HA 4.083 4.083 4.172 -0.089 RESID 72 (S): C 176.255 176.255 176.216 0.039 RESID 72 (S): CA 61.586 61.586 61.600 -0.014 RESID 72 (S): CB 62.622 62.622 63.297 -0.675 RESID 72 (S): H 8.889 8.889 8.773 0.116 RESID 73 (N): N 118.976 118.976 118.589 0.387 RESID 73 (N): HA 4.657 4.657 4.389 0.268 RESID 73 (N): C 176.506 176.506 177.337 -0.831 RESID 73 (N): CA 56.061 56.061 56.030 0.031 RESID 73 (N): CB 38.000 38.000 38.429 -0.429 RESID 73 (N): H 8.519 8.519 8.199 0.320 RESID 74 (E): N 118.543 118.543 118.710 -0.167 RESID 74 (E): HA 4.110 4.110 4.223 -0.113 RESID 74 (E): C 176.994 176.994 177.991 -0.997 RESID 74 (E): CA 58.026 58.026 58.525 -0.499 RESID 74 (E): CB 31.363 31.363 29.498 1.865 RESID 74 (E): H 7.768 7.768 7.776 -0.008 RESID 75 (A): N 121.901 121.901 124.075 -2.174 RESID 75 (A): HA 3.690 3.690 4.015 -0.325 RESID 75 (A): C 178.318 178.318 179.540 -1.222 RESID 75 (A): CA 55.228 55.228 55.232 -0.004 RESID 75 (A): CB 18.641 18.641 18.207 0.434 RESID 75 (A): H 8.069 8.069 8.356 -0.287 RESID 76 (L): N 117.360 117.360 119.659 -2.299 RESID 76 (L): HA 4.110 4.110 4.200 -0.090 RESID 76 (L): C 177.854 177.854 178.786 -0.932 RESID 76 (L): CA 58.014 58.014 57.887 0.127 RESID 76 (L): CB 40.768 40.768 42.025 -1.257 RESID 76 (L): H 8.121 8.121 7.779 0.342 RESID 77 (I): N 116.714 116.714 118.910 -2.196 RESID 77 (I): HA 3.452 3.452 3.615 -0.163 RESID 77 (I): C 176.883 176.883 178.210 -1.327 RESID 77 (I): CA 64.258 64.258 64.750 -0.492 RESID 77 (I): CB 36.742 36.742 36.766 -0.024 RESID 77 (I): H 7.607 7.607 7.378 0.229 RESID 78 (Q): N 119.338 119.338 120.247 -0.909 RESID 78 (Q): HA 3.632 3.632 3.933 -0.301 RESID 78 (Q): C 177.521 177.521 178.125 -0.604 RESID 78 (Q): CA 60.320 60.320 59.019 1.301 RESID 78 (Q): CB 28.175 28.175 28.143 0.032 RESID 78 (Q): H 8.119 8.119 8.685 -0.566 RESID 79 (A): N 119.218 119.218 121.710 -2.492 RESID 79 (A): HA 3.872 3.872 4.053 -0.181 RESID 79 (A): C 179.311 179.311 180.016 -0.705 RESID 79 (A): CA 54.825 54.825 54.984 -0.159 RESID 79 (A): CB 17.819 17.819 18.286 -0.467 RESID 79 (A): H 8.639 8.639 7.707 0.932 RESID 80 (L): N 116.262 116.262 119.231 -2.969 RESID 80 (L): HA 3.899 3.899 4.073 -0.174 RESID 80 (L): C 178.914 178.914 179.071 -0.157 RESID 80 (L): CA 58.011 58.011 57.559 0.452 RESID 80 (L): CB 41.615 41.615 41.320 0.295 RESID 80 (L): H 8.450 8.450 7.807 0.643 RESID 81 (L): N 118.995 118.995 119.480 -0.485 RESID 81 (L): HA 3.972 3.972 3.936 0.036 RESID 81 (L): C 180.127 180.127 179.514 0.613 RESID 81 (L): CA 57.983 57.983 58.344 -0.361 RESID 81 (L): CB 42.543 42.543 41.213 1.330 RESID 81 (L): H 8.151 8.151 8.547 -0.396 RESID 82 (E): N 124.890 124.890 119.358 5.532 RESID 82 (E): HA 3.633 3.633 4.180 -0.547 RESID 82 (E): C 178.505 178.505 179.109 -0.604 RESID 82 (E): CA 61.300 61.300 58.733 2.567 RESID 82 (E): CB 29.779 29.779 29.530 0.249 RESID 82 (E): H 8.659 8.659 8.214 0.445 RESID 83 (L): N 121.487 121.487 121.250 0.237 RESID 83 (L): HA 3.820 3.820 4.195 -0.375 RESID 83 (L): C 178.163 178.163 178.691 -0.528 RESID 83 (L): CA 58.155 58.155 57.470 0.685 RESID 83 (L): CB 41.634 41.634 41.673 -0.039 RESID 83 (L): H 8.658 8.658 7.711 0.947 RESID 84 (L): N 118.904 118.904 119.891 -0.987 RESID 84 (L): HA 3.786 3.786 3.997 -0.211 RESID 84 (L): C 178.064 178.064 179.498 -1.434 RESID 84 (L): CA 58.663 58.663 58.212 0.451 RESID 84 (L): CB 42.205 42.205 40.860 1.345 RESID 84 (L): H 8.803 8.803 8.721 0.082 RESID 85 (S): N 114.347 114.347 114.037 0.310 RESID 85 (S): HA 4.211 4.211 4.298 -0.087 RESID 85 (S): C 174.633 174.633 176.422 -1.789 RESID 85 (S): CA 62.957 62.957 61.509 1.448 RESID 85 (S): CB 62.947 62.947 62.964 -0.017 RESID 85 (S): H 7.879 7.879 8.395 -0.516 RESID 86 (A): N 124.206 124.206 125.634 -1.428 RESID 86 (A): HA 3.770 3.770 4.129 -0.359 RESID 86 (A): C 178.538 178.538 179.542 -1.004 RESID 86 (A): CA 55.366 55.366 55.138 0.228 RESID 86 (A): CB 17.344 17.344 18.617 -1.273 RESID 86 (A): H 8.199 8.199 7.253 0.946 RESID 87 (L): N 116.463 116.463 114.988 1.475 RESID 87 (L): HA 3.821 3.821 4.334 -0.513 RESID 87 (L): C 178.709 178.709 178.490 0.219 RESID 87 (L): CA 58.354 58.354 57.366 0.988 RESID 87 (L): CB 42.594 42.594 40.693 1.901 RESID 87 (L): H 8.140 8.140 7.594 0.546 RESID 88 (V): N 118.854 118.854 120.080 -1.226 RESID 88 (V): HA 3.403 3.403 3.678 -0.275 RESID 88 (V): C 177.766 177.766 178.284 -0.518 RESID 88 (V): CA 66.665 66.665 66.411 0.254 RESID 88 (V): CB 31.447 31.447 30.667 0.780 RESID 88 (V): H 8.716 8.716 7.714 1.002 RESID 89 (H): N 121.227 121.227 119.657 1.570 RESID 89 (H): HA 4.039 4.039 4.370 -0.331 RESID 89 (H): C 178.880 178.880 178.070 0.810 RESID 89 (H): CA 61.322 61.322 59.903 1.419 RESID 89 (H): CB 31.748 31.748 30.188 1.560 RESID 89 (H): H 8.664 8.664 7.724 0.940 RESID 90 (V): N 118.094 118.094 118.786 -0.692 RESID 90 (V): HA 3.567 3.567 3.894 -0.327 RESID 90 (V): C 177.733 177.733 177.266 0.467 RESID 90 (V): CA 66.830 66.830 65.622 1.208 RESID 90 (V): CB 31.600 31.600 31.041 0.559 RESID 90 (V): H 7.994 7.994 7.611 0.383 RESID 91 (L): N 119.672 119.672 120.862 -1.190 RESID 91 (L): HA 3.832 3.832 4.128 -0.296 RESID 91 (L): C 178.869 178.869 179.107 -0.238 RESID 91 (L): CA 57.758 57.758 57.663 0.095 RESID 91 (L): CB 41.939 41.939 39.976 1.963 RESID 91 (L): H 8.393 8.393 7.976 0.417 RESID 92 (S): N 113.554 113.554 113.514 0.040 RESID 92 (S): HA 4.297 4.297 4.257 0.040 RESID 92 (S): C 174.500 174.500 175.606 -1.106 RESID 92 (S): CA 61.410 61.410 60.560 0.850 RESID 92 (S): CB 63.254 63.254 63.070 0.184 RESID 92 (S): H 7.900 7.900 7.642 0.258 RESID 93 (S): N 115.055 115.055 115.507 -0.452 RESID 93 (S): HA 4.704 4.704 4.619 0.085 RESID 93 (S): C 173.044 173.044 175.245 -2.201 RESID 93 (S): CA 57.967 57.967 58.786 -0.819 RESID 93 (S): CB 64.574 64.574 63.825 0.749 RESID 93 (S): H 7.420 7.420 7.557 -0.137 RESID 94 (A): N 124.504 124.504 125.549 -1.045 RESID 94 (A): HA 4.629 4.629 4.223 0.406 RESID 94 (A): C 176.199 176.199 177.239 -1.040 RESID 94 (A): CA 51.469 51.469 53.319 -1.850 RESID 94 (A): CB 21.620 21.620 18.847 2.773 RESID 94 (A): H 7.476 7.476 7.400 0.076 RESID 95 (S): N 115.739 115.739 111.986 3.753 RESID 95 (S): HA 4.758 4.758 4.098 0.660 RESID 95 (S): C 174.136 174.136 174.231 -0.095 RESID 95 (S): CA 57.343 57.343 58.817 -1.474 RESID 95 (S): CB 63.303 63.303 60.893 2.410 RESID 95 (S): H 8.483 8.483 7.832 0.651 RESID 96 (I): N 128.288 128.288 121.044 7.244 RESID 96 (I): HA 3.993 3.993 4.102 -0.109 RESID 96 (I): C 175.868 175.868 177.040 -1.172 RESID 96 (I): CA 61.362 61.362 62.426 -1.064 RESID 96 (I): CB 38.613 38.613 38.982 -0.369 RESID 96 (I): H 8.869 8.869 8.005 0.864 RESID 97 (G): N 115.495 115.495 115.994 -0.499 RESID 97 (G): C 173.022 173.022 173.052 -0.030 RESID 97 (G): CA 44.870 44.870 45.247 -0.377 RESID 97 (G): H 8.272 8.272 8.433 -0.161 RESID 98 (N): N 120.819 120.819 119.427 1.392 RESID 98 (N): HA 4.648 4.648 5.057 -0.409 RESID 98 (N): C 174.809 174.809 174.706 0.103 RESID 98 (N): CA 53.426 53.426 52.669 0.757 RESID 98 (N): CB 38.665 38.665 41.102 -2.437 RESID 98 (N): H 8.420 8.420 8.331 0.089 RESID 99 (V): N 122.960 122.960 123.892 -0.932 RESID 99 (V): HA 4.174 4.174 4.273 -0.099 RESID 99 (V): C 174.500 174.500 175.691 -1.191 RESID 99 (V): CA 61.368 61.368 61.810 -0.442 RESID 99 (V): CB 33.406 33.406 33.749 -0.343 RESID 99 (V): H 8.292 8.292 8.356 -0.064 RESID 100 (S): N 120.723 120.723 122.266 -1.543 RESID 100 (S): HA 4.756 4.756 4.603 0.153 RESID 100 (S): C 174.235 174.235 175.051 -0.816 RESID 100 (S): CA 56.687 56.687 58.363 -1.676 RESID 100 (S): CB 64.904 64.904 63.797 1.107 RESID 100 (S): H 8.644 8.644 8.694 -0.050 RESID 101 (S): N 117.236 117.236 124.080 -6.844 RESID 101 (S): HA 4.130 4.130 4.487 -0.357 RESID 101 (S): CA 59.000 59.000 58.371 0.629 RESID 101 (S): CB 63.104 63.104 62.304 0.799 RESID 102 (V): N 124.874 124.874 121.616 3.258 RESID 102 (V): HA 3.821 3.821 4.240 -0.419 RESID 102 (V): C 177.545 177.545 176.692 0.853 RESID 102 (V): CA 64.582 64.582 62.012 2.570 RESID 102 (V): CB 31.480 31.480 32.950 -1.470 RESID 102 (V): H 8.090 8.090 8.264 -0.174 RESID 103 (G): N 114.589 114.589 114.705 -0.116 RESID 103 (G): C 176.387 176.387 175.441 0.946 RESID 103 (G): CA 45.686 45.686 45.086 0.600 RESID 103 (G): H 9.051 9.051 8.727 0.324 RESID 104 (V): N 121.976 121.976 120.446 1.530 RESID 104 (V): HA 3.348 3.348 3.552 -0.204 RESID 104 (V): C 176.045 176.045 177.017 -0.972 RESID 104 (V): CA 65.889 65.889 64.432 1.457 RESID 104 (V): CB 31.265 31.265 31.771 -0.506 RESID 104 (V): H 7.753 7.753 8.123 -0.370 RESID 105 (D): N 117.868 117.868 119.064 -1.196 RESID 105 (D): HA 4.151 4.151 4.289 -0.138 RESID 105 (D): C 178.406 178.406 178.110 0.296 RESID 105 (D): CA 56.710 56.710 57.595 -0.885 RESID 105 (D): CB 38.652 38.652 40.578 -1.926 RESID 105 (D): H 8.719 8.719 8.697 0.022 RESID 106 (S): N 117.500 117.500 112.919 4.581 RESID 106 (S): HA 4.306 4.306 4.273 0.033 RESID 106 (S): C 176.784 176.784 176.169 0.615 RESID 106 (S): CA 61.523 61.523 61.000 0.523 RESID 106 (S): CB 62.480 62.480 62.902 -0.422 RESID 106 (S): H 7.685 7.685 7.684 0.001 RESID 107 (T): N 121.741 121.741 118.509 3.232 RESID 107 (T): HA 4.373 4.373 4.139 0.234 RESID 107 (T): C 176.227 176.227 176.866 -0.639 RESID 107 (T): CA 66.648 66.648 66.110 0.538 RESID 107 (T): CB 66.884 66.884 68.834 -1.950 RESID 107 (T): H 8.024 8.024 7.302 0.722 RESID 108 (L): N 122.175 122.175 122.097 0.078 RESID 108 (L): HA 3.916 3.916 3.909 0.007 RESID 108 (L): C 178.560 178.560 178.158 0.402 RESID 108 (L): CA 59.169 59.169 57.973 1.196 RESID 108 (L): CB 41.029 41.029 41.214 -0.185 RESID 108 (L): H 8.475 8.475 8.446 0.029 RESID 109 (N): N 116.499 116.499 117.019 -0.520 RESID 109 (N): HA 4.486 4.486 4.594 -0.108 RESID 109 (N): C 177.181 177.181 177.249 -0.068 RESID 109 (N): CA 56.499 56.499 55.690 0.809 RESID 109 (N): CB 38.985 38.985 38.805 0.180 RESID 109 (N): H 7.567 7.567 7.715 -0.148 RESID 110 (V): N 121.382 121.382 119.914 1.468 RESID 110 (V): HA 3.877 3.877 3.789 0.088 RESID 110 (V): C 180.116 180.116 177.867 2.249 RESID 110 (V): CA 66.236 66.236 66.445 -0.209 RESID 110 (V): CB 31.560 31.560 31.802 -0.242 RESID 110 (V): H 7.978 7.978 7.712 0.266 RESID 111 (V): N 123.748 123.748 120.596 3.152 RESID 111 (V): HA 3.358 3.358 3.990 -0.632 RESID 111 (V): C 177.424 177.424 177.344 0.080 RESID 111 (V): CA 68.182 68.182 64.372 3.810 RESID 111 (V): CB 31.106 31.106 31.889 -0.783 RESID 111 (V): H 8.228 8.228 7.484 0.744 RESID 112 (Q): N 120.331 120.331 119.005 1.326 RESID 112 (Q): HA 3.598 3.598 3.893 -0.295 RESID 112 (Q): C 178.329 178.329 177.881 0.448 RESID 112 (Q): CA 60.309 60.309 59.379 0.930 RESID 112 (Q): CB 30.141 30.141 28.405 1.736 RESID 112 (Q): H 8.719 8.719 7.689 1.030 RESID 113 (D): N 117.931 117.931 117.360 0.571 RESID 113 (D): HA 4.350 4.350 4.491 -0.141 RESID 113 (D): C 178.406 178.406 177.984 0.422 RESID 113 (D): CA 57.029 57.029 56.503 0.526 RESID 113 (D): CB 41.294 41.294 41.113 0.181 RESID 113 (D): H 8.410 8.410 7.638 0.772 RESID 114 (S): N 113.798 113.798 114.593 -0.795 RESID 114 (S): HA 4.310 4.310 4.350 -0.040 RESID 114 (S): C 175.416 175.416 176.468 -1.052 RESID 114 (S): CA 61.981 61.981 61.002 0.979 RESID 114 (S): CB 63.618 63.618 64.037 -0.419 RESID 114 (S): H 7.973 7.973 7.594 0.379 RESID 115 (V): N 115.306 115.306 120.792 -5.486 RESID 115 (V): HA 4.207 4.207 4.459 -0.252 RESID 115 (V): C 177.325 177.325 176.849 0.476 RESID 115 (V): CA 63.264 63.264 60.854 2.410 RESID 115 (V): CB 32.367 32.367 31.776 0.591 RESID 115 (V): H 8.090 8.090 7.791 0.299 RESID 116 (G): N 107.952 107.952 109.709 -1.757 RESID 116 (G): C 175.129 175.129 174.879 0.250 RESID 116 (G): CA 47.830 47.830 47.715 0.115 RESID 116 (G): H 7.991 7.991 7.895 0.096 RESID 117 (Q): N 116.191 116.191 117.867 -1.676 RESID 117 (Q): HA 4.053 4.053 3.998 0.055 RESID 117 (Q): C 176.056 176.056 176.221 -0.165 RESID 117 (Q): CA 57.056 57.056 57.169 -0.113 RESID 117 (Q): CB 28.492 28.492 27.652 0.840 RESID 117 (Q): H 7.721 7.721 8.052 -0.331 RESID 118 (Y): N 116.504 116.504 117.024 -0.520 RESID 118 (Y): HA 4.226 4.226 4.428 -0.202 RESID 118 (Y): C 174.919 174.919 176.986 -2.067 RESID 118 (Y): CA 58.651 58.651 59.244 -0.593 RESID 118 (Y): CB 38.991 38.991 39.795 -0.804 RESID 118 (Y): H 7.685 7.685 8.002 -0.317 RESID 119 (V): N 115.145 115.145 115.301 -0.156 RESID 119 (V): HA 4.194 4.194 4.086 0.108 RESID 119 (V): C 174.666 174.666 176.826 -2.160 RESID 119 (V): CA 61.962 61.962 63.737 -1.775 RESID 119 (V): CB 32.617 32.617 32.165 0.452 RESID 119 (V): H 7.132 7.132 7.593 -0.461 N HA C CA CB H RESID -2 (N): -1.715 ----- 0.427 0.254 ----- -0.318 RESID 2 (T): 2.914 -0.315 0.365 0.910 -1.178 0.189 RESID 3 (S): -0.917 ----- -0.309 0.228 ----- -0.148 RESID 5 (G): 0.458 ----- 0.616 0.122 ----- 0.326 RESID 6 (Y): -3.450 -0.051 0.082 0.652 -0.767 -0.192 RESID 7 (G): -0.380 ----- 0.199 0.849 ----- -0.009 RESID 8 (Y): 2.315 -0.143 -0.213 0.019 -0.642 -0.185 RESID 9 (G): -1.184 ----- 0.369 0.323 ----- -0.141 RESID 10 (T): -1.524 -0.499 0.243 -0.170 -0.446 0.117 RESID 11 (S): -1.572 -0.201 0.234 0.845 0.007 -0.206 RESID 12 (A): 1.695 -0.307 1.053 0.410 0.146 -0.006 RESID 13 (A): -1.755 -0.504 1.505 0.694 0.228 -0.226 RESID 14 (A): -0.656 -0.264 2.550 0.439 -1.018 0.030 RESID 15 (G): 1.750 ----- 1.408 -0.586 ----- 0.032 RESID 16 (A): 2.455 -0.537 1.619 2.360 -2.250 0.015 RESID 17 (G): 1.887 ----- 0.072 -0.117 ----- -0.262 RESID 18 (V): -2.631 -0.200 0.563 1.372 -0.360 0.388 RESID 19 (A): 6.598 0.771 1.992 -0.605 2.277 0.509 RESID 20 (A): 3.622 -0.193 1.054 1.226 -1.199 0.639 RESID 21 (G): -4.691 ----- -0.692 -1.356 ----- -0.750 RESID 22 (S): -1.447 -0.272 2.643 1.336 -0.579 -0.073 RESID 23 (Y): 1.489 -0.857 1.233 1.692 -1.090 0.691 RESID 24 (A): -5.545 -0.746 1.825 3.333 -2.173 -1.052 RESID 25 (G): -1.791 ----- -0.047 -0.289 ----- 0.315 RESID 26 (A): -0.290 -0.381 -1.980 0.142 0.488 -0.812 RESID 27 (V): -1.493 -0.371 1.440 0.280 0.355 -0.084 RESID 28 (N): 0.494 -0.182 -0.302 0.317 0.421 0.003 RESID 29 (R): -2.593 -0.025 -0.597 0.614 0.271 0.107 RESID 30 (L): 2.663 -0.211 -2.316 0.689 -1.167 -0.274 RESID 31 (S): -4.896 0.066 0.323 -0.714 0.223 -0.680 RESID 32 (S): 1.314 -0.313 -0.040 1.850 1.624 0.333 RESID 33 (A): 0.643 -0.011 1.051 -0.170 -0.561 0.204 RESID 34 (E): -0.957 -0.002 -0.034 1.013 -0.203 0.725 RESID 35 (A): 1.572 -0.369 -0.575 0.546 1.151 -0.522 RESID 36 (A): -1.618 -0.141 1.043 0.487 -0.958 -0.346 RESID 37 (S): 0.773 -0.092 0.409 0.599 -0.598 0.133 RESID 38 (R): 2.821 -0.110 1.603 1.705 1.343 0.134 RESID 39 (V): 2.141 -0.456 0.633 2.585 -0.090 0.172 RESID 40 (S): -0.456 0.062 -0.086 0.969 0.479 0.745 RESID 41 (S): -0.430 -0.119 -0.473 1.516 0.503 0.262 RESID 42 (N): -1.246 0.077 -2.957 1.350 1.676 -0.277 RESID 43 (I): -2.314 -0.058 -0.176 0.100 0.357 -1.334 RESID 44 (A): 0.644 0.082 1.677 0.741 -0.622 0.256 RESID 45 (A): -0.602 -0.144 0.436 0.210 -0.011 0.165 RESID 46 (I): -2.197 -0.176 -0.730 -1.287 -0.194 -0.193 RESID 47 (A): -0.203 -0.217 0.239 1.176 0.577 -0.005 RESID 48 (S): -4.025 -0.268 1.612 0.611 -0.480 0.517 RESID 49 (G): 0.010 ----- 0.269 -0.251 ----- 0.271 RESID 50 (G): 3.225 ----- 0.740 0.249 ----- 0.011 RESID 51 (A): 3.941 -0.726 0.777 2.960 -0.951 1.281 RESID 52 (S): -3.575 -0.094 0.037 0.688 0.008 -0.244 RESID 53 (A): 0.786 0.158 -1.546 -1.233 1.344 -0.413 RESID 54 (L): -2.977 -0.205 -1.442 0.220 0.081 -0.254 RESID 55 (P): ----- -0.118 ----- 1.856 -0.182 ----- RESID 56 (S): 0.920 -0.177 0.602 0.288 -1.476 0.340 RESID 57 (V): 0.892 -0.331 0.190 0.975 -0.148 0.078 RESID 58 (I): -1.687 -0.011 -2.074 -1.143 -0.226 0.587 RESID 59 (S): 1.728 -0.316 1.617 1.325 -0.427 -1.327 RESID 60 (N): 0.278 -0.302 1.217 1.195 0.164 0.447 RESID 61 (I): 0.181 -0.159 -0.584 1.428 0.908 0.729 RESID 62 (Y): -0.485 -0.323 -0.625 1.302 0.827 1.252 RESID 63 (S): -2.433 -0.135 0.260 0.775 0.205 0.367 RESID 64 (G): 1.634 ----- 0.251 0.726 ----- 0.291 RESID 65 (V): 3.764 -0.398 1.934 1.435 -0.159 1.374 RESID 66 (V): 1.655 0.196 2.915 0.568 0.266 0.675 RESID 67 (A): 3.081 -0.013 -0.022 0.442 -0.368 0.312 RESID 68 (S): -1.438 0.031 -0.390 0.812 0.067 -0.088 RESID 69 (G): -0.098 ----- 0.108 0.507 ----- 0.446 RESID 70 (V): 0.489 -0.481 -0.816 1.393 -1.225 -0.844 RESID 71 (S): 2.006 -0.027 0.140 0.676 0.239 0.131 RESID 72 (S): -1.724 -0.089 0.039 -0.014 -0.675 0.116 RESID 73 (N): 0.387 0.268 -0.831 0.031 -0.429 0.320 RESID 74 (E): -0.167 -0.113 -0.997 -0.499 1.865 -0.008 RESID 75 (A): -2.174 -0.325 -1.222 -0.004 0.434 -0.287 RESID 76 (L): -2.299 -0.090 -0.932 0.127 -1.257 0.342 RESID 77 (I): -2.196 -0.163 -1.327 -0.492 -0.024 0.229 RESID 78 (Q): -0.909 -0.301 -0.604 1.301 0.032 -0.566 RESID 79 (A): -2.492 -0.181 -0.705 -0.159 -0.467 0.932 RESID 80 (L): -2.969 -0.174 -0.157 0.452 0.295 0.643 RESID 81 (L): -0.485 0.036 0.613 -0.361 1.330 -0.396 RESID 82 (E): 5.532 -0.547 -0.604 2.567 0.249 0.445 RESID 83 (L): 0.237 -0.375 -0.528 0.685 -0.039 0.947 RESID 84 (L): -0.987 -0.211 -1.434 0.451 1.345 0.082 RESID 85 (S): 0.310 -0.087 -1.789 1.448 -0.017 -0.516 RESID 86 (A): -1.428 -0.359 -1.004 0.228 -1.273 0.946 RESID 87 (L): 1.475 -0.513 0.219 0.988 1.901 0.546 RESID 88 (V): -1.226 -0.275 -0.518 0.254 0.780 1.002 RESID 89 (H): 1.570 -0.331 0.810 1.419 1.560 0.940 RESID 90 (V): -0.692 -0.327 0.467 1.208 0.559 0.383 RESID 91 (L): -1.190 -0.296 -0.238 0.095 1.963 0.417 RESID 92 (S): 0.040 0.040 -1.106 0.850 0.184 0.258 RESID 93 (S): -0.452 0.085 -2.201 -0.819 0.749 -0.137 RESID 94 (A): -1.045 0.406 -1.040 -1.850 2.773 0.076 RESID 95 (S): 3.753 0.660 -0.095 -1.474 2.410 0.651 RESID 96 (I): 7.244 -0.109 -1.172 -1.064 -0.369 0.864 RESID 97 (G): -0.499 ----- -0.030 -0.377 ----- -0.161 RESID 98 (N): 1.392 -0.409 0.103 0.757 -2.437 0.089 RESID 99 (V): -0.932 -0.099 -1.191 -0.442 -0.343 -0.064 RESID 100 (S): -1.543 0.153 -0.816 -1.676 1.107 -0.050 RESID 101 (S): -6.844 -0.357 ----- 0.629 0.799 ----- RESID 102 (V): 3.258 -0.419 0.853 2.570 -1.470 -0.174 RESID 103 (G): -0.116 ----- 0.946 0.600 ----- 0.324 RESID 104 (V): 1.530 -0.204 -0.972 1.457 -0.506 -0.370 RESID 105 (D): -1.196 -0.138 0.296 -0.885 -1.926 0.022 RESID 106 (S): 4.581 0.033 0.615 0.523 -0.422 0.001 RESID 107 (T): 3.232 0.234 -0.639 0.538 -1.950 0.722 RESID 108 (L): 0.078 0.007 0.402 1.196 -0.185 0.029 RESID 109 (N): -0.520 -0.108 -0.068 0.809 0.180 -0.148 RESID 110 (V): 1.468 0.088 2.249 -0.209 -0.242 0.266 RESID 111 (V): 3.152 -0.632 0.080 3.810 -0.783 0.744 RESID 112 (Q): 1.326 -0.295 0.448 0.930 1.736 1.030 RESID 113 (D): 0.571 -0.141 0.422 0.526 0.181 0.772 RESID 114 (S): -0.795 -0.040 -1.052 0.979 -0.419 0.379 RESID 115 (V): -5.486 -0.252 0.476 2.410 0.591 0.299 RESID 116 (G): -1.757 ----- 0.250 0.115 ----- 0.096 RESID 117 (Q): -1.676 0.055 -0.165 -0.113 0.840 -0.331 RESID 118 (Y): -0.520 -0.202 -2.067 -0.593 -0.804 -0.317 RESID 119 (V): -0.156 0.108 -2.160 -1.775 0.452 -0.461 DATA CS_STAT_INFO N RMS: 2.376 ppm Count: 117 Average Difference: 0.049 +/- 2.385 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 130 Average Difference: 0.121 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.098 ppm Count: 116 Average Difference: -0.036 +/- 1.102 ppm DATA CS_STAT_INFO CA RMS: 1.145 ppm Count: 118 Average Difference: -0.539 +/- 1.014 ppm DATA CS_STAT_INFO CB RMS: 1.013 ppm Count: 103 Average Difference: -0.017 +/- 1.018 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 116 Average Difference: -0.132 +/- 0.501 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID -4 (S): CB 63.876 63.876 63.951 -0.075 RESID -2 (N): N 118.808 118.808 118.529 0.279 RESID -2 (N): C 175.184 175.184 173.526 1.658 RESID -2 (N): CA 53.399 53.399 52.652 0.747 RESID -2 (N): H 8.307 8.307 8.346 -0.039 RESID 2 (T): N 116.876 116.876 120.410 -3.534 RESID 2 (T): HA 4.348 4.348 4.706 -0.358 RESID 2 (T): C 174.600 174.600 173.850 0.750 RESID 2 (T): CA 61.785 61.785 61.881 -0.096 RESID 2 (T): CB 69.800 69.800 70.333 -0.533 RESID 2 (T): H 8.176 8.176 8.343 -0.167 RESID 3 (S): N 117.968 117.968 116.475 1.493 RESID 3 (S): C 174.732 174.732 172.620 2.112 RESID 3 (S): CA 58.585 58.585 57.845 0.740 RESID 3 (S): H 8.248 8.248 8.343 -0.095 RESID 5 (G): N 108.381 108.381 113.313 -4.932 RESID 5 (G): C 173.728 173.728 172.472 1.256 RESID 5 (G): CA 45.215 45.215 44.589 0.626 RESID 5 (G): H 8.134 8.134 7.898 0.236 RESID 6 (Y): N 120.011 120.011 121.019 -1.008 RESID 6 (Y): HA 4.464 4.464 4.793 -0.329 RESID 6 (Y): C 176.232 176.232 175.574 0.658 RESID 6 (Y): CA 58.175 58.175 57.309 0.866 RESID 6 (Y): CB 38.764 38.764 40.105 -1.341 RESID 6 (Y): H 8.096 8.096 8.010 0.086 RESID 7 (G): N 110.530 110.530 111.393 -0.863 RESID 7 (G): C 173.772 173.772 172.351 1.421 RESID 7 (G): CA 45.222 45.222 45.042 0.180 RESID 7 (G): H 8.283 8.283 8.273 0.010 RESID 8 (Y): N 120.132 120.132 117.260 2.872 RESID 8 (Y): HA 4.483 4.483 4.874 -0.391 RESID 8 (Y): C 176.420 176.420 175.394 1.026 RESID 8 (Y): CA 58.334 58.334 57.138 1.196 RESID 8 (Y): CB 38.745 38.745 39.738 -0.993 RESID 8 (Y): H 7.987 7.987 7.911 0.076 RESID 9 (G): N 110.831 110.831 113.586 -2.755 RESID 9 (G): C 174.335 174.335 174.518 -0.183 RESID 9 (G): CA 45.449 45.449 44.942 0.507 RESID 9 (G): H 8.400 8.400 8.654 -0.254 RESID 10 (T): N 113.216 113.216 116.358 -3.142 RESID 10 (T): HA 4.366 4.366 4.582 -0.216 RESID 10 (T): C 174.721 174.721 174.363 0.358 RESID 10 (T): CA 61.829 61.829 61.563 0.266 RESID 10 (T): CB 69.881 69.881 68.781 1.100 RESID 10 (T): H 8.012 8.012 8.371 -0.359 RESID 11 (S): N 117.904 117.904 119.973 -2.069 RESID 11 (S): HA 4.414 4.414 4.835 -0.421 RESID 11 (S): C 174.335 174.335 173.403 0.932 RESID 11 (S): CA 58.363 58.363 57.835 0.528 RESID 11 (S): CB 63.911 63.911 65.022 -1.111 RESID 11 (S): H 8.342 8.342 8.627 -0.285 RESID 12 (A): N 126.003 126.003 123.569 2.434 RESID 12 (A): HA 4.238 4.238 5.107 -0.869 RESID 12 (A): C 177.468 177.468 175.506 1.962 RESID 12 (A): CA 52.772 52.772 51.532 1.240 RESID 12 (A): CB 19.088 19.088 20.544 -1.456 RESID 12 (A): H 8.274 8.274 8.665 -0.391 RESID 13 (A): N 122.954 122.954 124.786 -1.832 RESID 13 (A): HA 4.225 4.225 4.855 -0.630 RESID 13 (A): C 178.207 178.207 175.967 2.240 RESID 13 (A): CA 52.579 52.579 51.596 0.982 RESID 13 (A): CB 19.291 19.291 20.578 -1.287 RESID 13 (A): H 8.121 8.121 8.419 -0.298 RESID 14 (A): N 123.733 123.733 124.385 -0.652 RESID 14 (A): HA 4.257 4.257 5.101 -0.844 RESID 14 (A): C 178.227 178.227 176.115 2.112 RESID 14 (A): CA 52.749 52.749 51.649 1.100 RESID 14 (A): CB 19.276 19.276 21.020 -1.744 RESID 14 (A): H 8.262 8.262 8.345 -0.083 RESID 15 (G): N 108.014 108.014 109.185 -1.171 RESID 15 (G): C 173.849 173.849 173.417 0.432 RESID 15 (G): CA 45.311 45.311 44.697 0.614 RESID 15 (G): H 8.239 8.239 8.461 -0.222 RESID 16 (A): N 123.529 123.529 120.625 2.904 RESID 16 (A): HA 4.298 4.298 4.709 -0.411 RESID 16 (A): C 178.108 178.108 176.623 1.485 RESID 16 (A): CA 52.711 52.711 51.437 1.274 RESID 16 (A): CB 19.316 19.316 20.623 -1.307 RESID 16 (A): H 8.102 8.102 8.171 -0.069 RESID 17 (G): N 108.099 108.099 105.388 2.711 RESID 17 (G): C 174.081 174.081 173.380 0.701 RESID 17 (G): CA 45.235 45.235 45.622 -0.387 RESID 17 (G): H 8.356 8.356 8.399 -0.043 RESID 18 (V): N 119.220 119.220 121.192 -1.972 RESID 18 (V): HA 4.067 4.067 4.370 -0.303 RESID 18 (V): C 175.946 175.946 175.817 0.129 RESID 18 (V): CA 62.283 62.283 60.490 1.793 RESID 18 (V): CB 32.764 32.764 32.849 -0.085 RESID 18 (V): H 7.899 7.899 7.764 0.135 RESID 19 (A): N 127.804 127.804 121.188 6.616 RESID 19 (A): HA 4.287 4.287 3.607 0.680 RESID 19 (A): C 177.303 177.303 175.689 1.614 RESID 19 (A): CA 52.460 52.460 53.035 -0.575 RESID 19 (A): CB 19.299 19.299 17.438 1.861 RESID 19 (A): H 8.377 8.377 8.427 -0.050 RESID 20 (A): N 123.602 123.602 120.689 2.913 RESID 20 (A): HA 4.279 4.279 4.498 -0.219 RESID 20 (A): C 178.086 178.086 178.232 -0.146 RESID 20 (A): CA 52.752 52.752 50.957 1.795 RESID 20 (A): CB 19.315 19.315 19.656 -0.341 RESID 20 (A): H 8.261 8.261 7.635 0.626 RESID 21 (G): N 108.033 108.033 115.216 -7.183 RESID 21 (G): C 174.213 174.213 174.995 -0.782 RESID 21 (G): CA 45.291 45.291 46.612 -1.321 RESID 21 (G): H 8.323 8.323 9.173 -0.850 RESID 22 (S): N 115.596 115.596 118.603 -3.007 RESID 22 (S): HA 4.369 4.369 4.766 -0.397 RESID 22 (S): C 175.328 175.328 172.783 2.545 RESID 22 (S): CA 58.686 58.686 57.433 1.253 RESID 22 (S): CB 63.915 63.915 63.814 0.101 RESID 22 (S): H 8.118 8.118 8.252 -0.134 RESID 23 (Y): N 121.490 121.490 120.376 1.114 RESID 23 (Y): HA 4.769 4.769 4.688 0.081 RESID 23 (Y): C 175.890 175.890 173.757 2.133 RESID 23 (Y): CA 57.724 57.724 56.673 1.051 RESID 23 (Y): CB 37.863 37.863 39.435 -1.572 RESID 23 (Y): H 8.620 8.620 7.517 1.103 RESID 24 (A): N 121.940 121.940 126.479 -4.539 RESID 24 (A): HA 3.881 3.881 4.670 -0.789 RESID 24 (A): C 179.366 179.366 177.459 1.907 RESID 24 (A): CA 55.393 55.393 51.917 3.476 RESID 24 (A): CB 18.540 18.540 20.881 -2.341 RESID 24 (A): H 8.127 8.127 9.170 -1.043 RESID 25 (G): N 106.527 106.527 109.123 -2.596 RESID 25 (G): C 175.074 175.074 175.296 -0.222 RESID 25 (G): CA 47.197 47.197 47.255 -0.058 RESID 25 (G): H 8.647 8.647 8.602 0.045 RESID 26 (A): N 122.752 122.752 123.835 -1.083 RESID 26 (A): HA 4.027 4.027 4.250 -0.223 RESID 26 (A): C 177.490 177.490 178.659 -1.169 RESID 26 (A): CA 54.536 54.536 54.892 -0.356 RESID 26 (A): CB 18.976 18.976 18.226 0.750 RESID 26 (A): H 7.552 7.552 7.929 -0.377 RESID 27 (V): N 113.110 113.110 113.655 -0.545 RESID 27 (V): HA 3.461 3.461 3.691 -0.230 RESID 27 (V): C 179.366 179.366 177.796 1.570 RESID 27 (V): CA 65.563 65.563 64.859 0.704 RESID 27 (V): CB 32.095 32.095 31.843 0.252 RESID 27 (V): H 7.283 7.283 7.611 -0.328 RESID 28 (N): N 119.671 119.671 119.425 0.246 RESID 28 (N): HA 4.355 4.355 4.549 -0.194 RESID 28 (N): C 177.667 177.667 177.293 0.374 RESID 28 (N): CA 56.091 56.091 55.823 0.268 RESID 28 (N): CB 38.320 38.320 38.167 0.153 RESID 28 (N): H 8.374 8.374 8.652 -0.278 RESID 29 (R): N 116.957 116.957 118.222 -1.265 RESID 29 (R): HA 4.118 4.118 4.259 -0.141 RESID 29 (R): C 177.457 177.457 176.919 0.538 RESID 29 (R): CA 58.695 58.695 56.991 1.704 RESID 29 (R): CB 30.137 30.137 30.041 0.096 RESID 29 (R): H 7.860 7.860 7.896 -0.036 RESID 30 (L): N 121.060 121.060 119.850 1.210 RESID 30 (L): HA 3.954 3.954 4.159 -0.205 RESID 30 (L): C 174.975 174.975 178.513 -3.538 RESID 30 (L): CA 57.222 57.222 57.535 -0.313 RESID 30 (L): CB 40.958 40.958 41.869 -0.911 RESID 30 (L): H 7.524 7.524 7.705 -0.181 RESID 31 (S): N 106.764 106.764 113.497 -6.733 RESID 31 (S): HA 4.523 4.523 4.490 0.033 RESID 31 (S): C 174.666 174.666 173.843 0.823 RESID 31 (S): CA 57.680 57.680 58.251 -0.571 RESID 31 (S): CB 63.290 63.290 61.474 1.816 RESID 31 (S): H 7.046 7.046 8.158 -1.112 RESID 32 (S): N 117.235 117.235 116.799 0.436 RESID 32 (S): HA 4.383 4.383 4.682 -0.299 RESID 32 (S): C 174.677 174.677 174.168 0.509 RESID 32 (S): CA 58.027 58.027 57.195 0.832 RESID 32 (S): CB 66.069 66.069 64.834 1.235 RESID 32 (S): H 7.721 7.721 7.910 -0.189 RESID 33 (A): N 126.048 126.048 124.789 1.259 RESID 33 (A): HA 4.098 4.098 4.205 -0.107 RESID 33 (A): C 180.822 180.822 179.576 1.246 RESID 33 (A): CA 54.741 54.741 54.730 0.011 RESID 33 (A): CB 18.029 18.029 18.796 -0.766 RESID 33 (A): H 8.980 8.980 8.782 0.198 RESID 34 (E): N 117.978 117.978 119.718 -1.740 RESID 34 (E): HA 3.935 3.935 3.904 0.031 RESID 34 (E): C 178.560 178.560 178.694 -0.134 RESID 34 (E): CA 60.374 60.374 59.037 1.337 RESID 34 (E): CB 28.813 28.813 29.356 -0.543 RESID 34 (E): H 8.993 8.993 7.896 1.097 RESID 35 (A): N 123.748 123.748 121.864 1.884 RESID 35 (A): HA 4.051 4.051 4.236 -0.185 RESID 35 (A): C 179.101 179.101 179.552 -0.451 RESID 35 (A): CA 55.419 55.419 54.929 0.490 RESID 35 (A): CB 19.284 19.284 18.398 0.886 RESID 35 (A): H 7.443 7.443 7.823 -0.380 RESID 36 (A): N 118.503 118.503 120.090 -1.587 RESID 36 (A): HA 3.755 3.755 3.939 -0.184 RESID 36 (A): C 180.745 180.745 179.843 0.902 RESID 36 (A): CA 55.541 55.541 55.096 0.445 RESID 36 (A): CB 17.026 17.026 18.042 -1.016 RESID 36 (A): H 7.484 7.484 8.012 -0.528 RESID 37 (S): N 114.688 114.688 113.522 1.166 RESID 37 (S): HA 4.170 4.170 4.184 -0.014 RESID 37 (S): C 177.214 177.214 176.587 0.627 RESID 37 (S): CA 61.628 61.628 61.549 0.079 RESID 37 (S): CB 62.653 62.653 63.117 -0.464 RESID 37 (S): H 8.178 8.178 7.840 0.338 RESID 38 (R): N 123.817 123.817 121.462 2.355 RESID 38 (R): HA 4.004 4.004 4.084 -0.080 RESID 38 (R): C 179.564 179.564 178.867 0.697 RESID 38 (R): CA 60.657 60.657 59.223 1.434 RESID 38 (R): CB 31.813 31.813 30.451 1.362 RESID 38 (R): H 7.882 7.882 7.584 0.298 RESID 39 (V): N 120.446 120.446 119.623 0.823 RESID 39 (V): HA 3.329 3.329 3.705 -0.376 RESID 39 (V): C 178.505 178.505 177.544 0.961 RESID 39 (V): CA 68.194 68.194 66.338 1.856 RESID 39 (V): CB 31.570 31.570 31.167 0.403 RESID 39 (V): H 8.543 8.543 8.564 -0.021 RESID 40 (S): N 114.009 114.009 115.210 -1.201 RESID 40 (S): HA 4.080 4.080 3.997 0.083 RESID 40 (S): C 176.340 176.340 176.539 -0.199 RESID 40 (S): CA 62.940 62.940 61.781 1.159 RESID 40 (S): CB 62.953 62.953 62.753 0.200 RESID 40 (S): H 8.602 8.602 8.107 0.495 RESID 41 (S): N 114.648 114.648 115.972 -1.324 RESID 41 (S): HA 4.333 4.333 4.361 -0.028 RESID 41 (S): C 174.390 174.390 175.334 -0.944 RESID 41 (S): CA 60.828 60.828 60.840 -0.012 RESID 41 (S): CB 63.563 63.563 63.166 0.397 RESID 41 (S): H 8.003 8.003 7.812 0.191 RESID 42 (N): N 117.849 117.849 119.399 -1.550 RESID 42 (N): HA 4.964 4.964 4.910 0.054 RESID 42 (N): C 174.677 174.677 176.895 -2.218 RESID 42 (N): CA 55.363 55.363 54.460 0.903 RESID 42 (N): CB 42.266 42.266 40.100 2.166 RESID 42 (N): H 7.600 7.600 7.745 -0.145 RESID 43 (I): N 116.952 116.952 118.062 -1.110 RESID 43 (I): HA 3.671 3.671 3.824 -0.153 RESID 43 (I): C 176.773 176.773 176.866 -0.093 RESID 43 (I): CA 65.227 65.227 65.355 -0.128 RESID 43 (I): CB 37.410 37.410 37.272 0.138 RESID 43 (I): H 7.336 7.336 8.783 -1.447 RESID 44 (A): N 122.396 122.396 121.580 0.816 RESID 44 (A): HA 4.036 4.036 4.048 -0.012 RESID 44 (A): C 180.304 180.304 178.242 2.062 RESID 44 (A): CA 55.388 55.388 54.149 1.239 RESID 44 (A): CB 17.488 17.488 18.288 -0.800 RESID 44 (A): H 8.617 8.617 8.146 0.471 RESID 45 (A): N 120.804 120.804 120.937 -0.133 RESID 45 (A): HA 4.053 4.053 4.248 -0.195 RESID 45 (A): C 180.591 180.591 179.719 0.872 RESID 45 (A): CA 54.752 54.752 53.834 0.918 RESID 45 (A): CB 18.617 18.617 19.555 -0.938 RESID 45 (A): H 7.913 7.913 7.583 0.330 RESID 46 (I): N 117.637 117.637 119.924 -2.287 RESID 46 (I): HA 3.628 3.628 3.865 -0.237 RESID 46 (I): C 177.612 177.612 178.424 -0.812 RESID 46 (I): CA 63.279 63.279 64.500 -1.221 RESID 46 (I): CB 37.660 37.660 37.861 -0.201 RESID 46 (I): H 7.313 7.313 7.727 -0.414 RESID 47 (A): N 121.493 121.493 122.082 -0.589 RESID 47 (A): HA 3.944 3.944 4.170 -0.226 RESID 47 (A): C 178.538 178.538 178.344 0.194 RESID 47 (A): CA 55.387 55.387 54.417 0.970 RESID 47 (A): CB 18.979 18.979 18.571 0.408 RESID 47 (A): H 8.413 8.413 8.359 0.054 RESID 48 (S): N 109.024 109.024 112.514 -3.490 RESID 48 (S): HA 4.352 4.352 4.691 -0.339 RESID 48 (S): C 176.056 176.056 174.243 1.813 RESID 48 (S): CA 59.977 59.977 58.989 0.988 RESID 48 (S): CB 63.838 63.838 64.702 -0.864 RESID 48 (S): H 8.030 8.030 7.577 0.453 RESID 49 (G): N 108.121 108.121 109.112 -0.991 RESID 49 (G): C 174.820 174.820 174.952 -0.132 RESID 49 (G): CA 45.193 45.193 44.825 0.368 RESID 49 (G): H 8.048 8.048 7.471 0.577 RESID 50 (G): N 111.955 111.955 108.808 3.147 RESID 50 (G): C 174.975 174.975 173.812 1.163 RESID 50 (G): CA 46.182 46.182 46.261 -0.079 RESID 50 (G): H 8.409 8.409 8.558 -0.149 RESID 51 (A): N 126.247 126.247 121.495 4.752 RESID 51 (A): HA 3.819 3.819 4.494 -0.675 RESID 51 (A): C 179.697 179.697 178.853 0.844 RESID 51 (A): CA 55.060 55.060 52.066 2.994 RESID 51 (A): CB 18.279 18.279 19.363 -1.084 RESID 51 (A): H 9.119 9.119 7.926 1.193 RESID 52 (S): N 111.975 111.975 116.742 -4.767 RESID 52 (S): HA 4.222 4.222 4.281 -0.059 RESID 52 (S): C 174.983 174.983 175.043 -0.060 RESID 52 (S): CA 60.814 60.814 59.942 0.872 RESID 52 (S): CB 62.977 62.977 63.034 -0.057 RESID 52 (S): H 8.231 8.231 8.595 -0.364 RESID 53 (A): N 122.484 122.484 121.070 1.414 RESID 53 (A): HA 4.402 4.402 4.441 -0.039 RESID 53 (A): C 177.391 177.391 177.887 -0.496 RESID 53 (A): CA 52.127 52.127 52.193 -0.066 RESID 53 (A): CB 19.946 19.946 19.030 0.916 RESID 53 (A): H 7.602 7.602 7.974 -0.372 RESID 54 (L): N 117.414 117.414 121.280 -3.866 RESID 54 (L): HA 3.879 3.879 4.103 -0.224 RESID 54 (L): C 174.434 174.434 175.611 -1.177 RESID 54 (L): CA 60.315 60.315 60.557 -0.242 RESID 54 (L): CB 39.620 39.620 39.641 -0.021 RESID 54 (L): H 7.408 7.408 7.485 -0.077 RESID 55 (P): HA 4.191 4.191 4.353 -0.162 RESID 55 (P): CA 66.934 66.934 65.308 1.626 RESID 55 (P): CB 31.050 31.050 31.103 -0.053 RESID 56 (S): N 113.559 113.559 112.571 0.988 RESID 56 (S): HA 4.234 4.234 4.311 -0.077 RESID 56 (S): C 176.552 176.552 176.058 0.494 RESID 56 (S): CA 61.233 61.233 61.795 -0.562 RESID 56 (S): CB 62.733 62.733 63.295 -0.562 RESID 56 (S): H 7.834 7.834 7.553 0.281 RESID 57 (V): N 123.292 123.292 123.452 -0.160 RESID 57 (V): HA 3.743 3.743 4.118 -0.375 RESID 57 (V): C 178.042 178.042 178.258 -0.216 RESID 57 (V): CA 66.460 66.460 66.045 0.415 RESID 57 (V): CB 31.768 31.768 31.854 -0.086 RESID 57 (V): H 8.263 8.263 8.209 0.054 RESID 58 (I): N 118.510 118.510 119.547 -1.037 RESID 58 (I): HA 3.684 3.684 3.740 -0.056 RESID 58 (I): C 176.221 176.221 178.680 -2.459 RESID 58 (I): CA 65.082 65.082 65.696 -0.614 RESID 58 (I): CB 37.349 37.349 37.727 -0.378 RESID 58 (I): H 8.873 8.873 8.189 0.684 RESID 59 (S): N 114.238 114.238 114.066 0.172 RESID 59 (S): HA 4.305 4.305 4.675 -0.370 RESID 59 (S): C 177.534 177.534 176.234 1.300 RESID 59 (S): CA 61.586 61.586 60.634 0.952 RESID 59 (S): CB 62.951 62.951 63.199 -0.248 RESID 59 (S): H 7.388 7.388 8.350 -0.962 RESID 60 (N): N 120.810 120.810 120.904 -0.094 RESID 60 (N): HA 4.360 4.360 4.600 -0.240 RESID 60 (N): C 178.616 178.616 177.736 0.880 RESID 60 (N): CA 56.715 56.715 55.943 0.772 RESID 60 (N): CB 38.996 38.996 38.456 0.539 RESID 60 (N): H 8.147 8.147 7.508 0.639 RESID 61 (I): N 121.116 121.116 120.606 0.510 RESID 61 (I): HA 3.521 3.521 3.651 -0.130 RESID 61 (I): C 176.972 176.972 177.655 -0.683 RESID 61 (I): CA 66.562 66.562 65.595 0.967 RESID 61 (I): CB 39.006 39.006 38.071 0.935 RESID 61 (I): H 8.642 8.642 8.105 0.537 RESID 62 (Y): N 119.953 119.953 119.822 0.131 RESID 62 (Y): HA 3.623 3.623 4.036 -0.413 RESID 62 (Y): C 176.828 176.828 177.528 -0.700 RESID 62 (Y): CA 63.083 63.083 61.532 1.551 RESID 62 (Y): CB 38.975 38.975 38.487 0.488 RESID 62 (Y): H 9.192 9.192 7.748 1.444 RESID 63 (S): N 111.464 111.464 113.751 -2.287 RESID 63 (S): HA 4.035 4.035 4.264 -0.229 RESID 63 (S): C 177.325 177.325 177.088 0.237 RESID 63 (S): CA 62.027 62.027 61.013 1.014 RESID 63 (S): CB 62.565 62.565 62.614 -0.049 RESID 63 (S): H 8.320 8.320 7.902 0.418 RESID 64 (G): N 110.383 110.383 109.326 1.057 RESID 64 (G): C 175.581 175.581 175.644 -0.063 RESID 64 (G): CA 47.314 47.314 46.340 0.974 RESID 64 (G): H 7.724 7.724 7.362 0.362 RESID 65 (V): N 124.665 124.665 122.333 2.332 RESID 65 (V): HA 3.244 3.244 3.726 -0.482 RESID 65 (V): C 180.072 180.072 177.300 2.772 RESID 65 (V): CA 67.004 67.004 64.686 2.318 RESID 65 (V): CB 31.708 31.708 32.154 -0.446 RESID 65 (V): H 8.584 8.584 7.424 1.160 RESID 66 (V): N 120.803 120.803 117.806 2.997 RESID 66 (V): HA 3.723 3.723 3.543 0.180 RESID 66 (V): C 179.829 179.829 177.053 2.776 RESID 66 (V): CA 66.215 66.215 65.645 0.569 RESID 66 (V): CB 31.755 31.755 31.357 0.398 RESID 66 (V): H 8.305 8.305 7.385 0.920 RESID 67 (A): N 123.266 123.266 119.797 3.469 RESID 67 (A): HA 4.164 4.164 4.149 0.015 RESID 67 (A): C 178.560 178.560 178.371 0.189 RESID 67 (A): CA 54.424 54.424 53.987 0.437 RESID 67 (A): CB 18.011 18.011 18.314 -0.303 RESID 67 (A): H 7.979 7.979 7.677 0.302 RESID 68 (S): N 112.669 112.669 114.170 -1.501 RESID 68 (S): HA 4.436 4.436 4.373 0.063 RESID 68 (S): C 174.555 174.555 175.270 -0.715 RESID 68 (S): CA 59.634 59.634 58.478 1.156 RESID 68 (S): CB 63.943 63.943 63.889 0.055 RESID 68 (S): H 7.674 7.674 7.447 0.227 RESID 69 (G): N 109.146 109.146 109.839 -0.693 RESID 69 (G): C 173.904 173.904 174.175 -0.271 RESID 69 (G): CA 45.231 45.231 44.559 0.672 RESID 69 (G): H 7.939 7.939 7.588 0.351 RESID 70 (V): N 119.926 119.926 119.986 -0.060 RESID 70 (V): HA 3.910 3.910 4.384 -0.474 RESID 70 (V): C 174.997 174.997 175.590 -0.593 RESID 70 (V): CA 62.284 62.284 60.913 1.371 RESID 70 (V): CB 32.424 32.424 33.545 -1.121 RESID 70 (V): H 6.723 6.723 7.362 -0.639 RESID 71 (S): N 120.581 120.581 118.126 2.455 RESID 71 (S): HA 4.386 4.386 4.525 -0.139 RESID 71 (S): C 175.559 175.559 175.829 -0.270 RESID 71 (S): CA 58.441 58.441 57.337 1.104 RESID 71 (S): CB 64.632 64.632 64.084 0.548 RESID 71 (S): H 8.577 8.577 8.509 0.068 RESID 72 (S): N 117.898 117.898 119.256 -1.358 RESID 72 (S): HA 4.083 4.083 4.132 -0.049 RESID 72 (S): C 176.255 176.255 176.596 -0.341 RESID 72 (S): CA 61.586 61.586 61.395 0.191 RESID 72 (S): CB 62.622 62.622 63.069 -0.447 RESID 72 (S): H 8.889 8.889 8.688 0.201 RESID 73 (N): N 118.976 118.976 119.523 -0.547 RESID 73 (N): HA 4.657 4.657 4.456 0.201 RESID 73 (N): C 176.506 176.506 177.473 -0.967 RESID 73 (N): CA 56.061 56.061 55.565 0.496 RESID 73 (N): CB 38.000 38.000 38.362 -0.362 RESID 73 (N): H 8.519 8.519 8.700 -0.181 RESID 74 (E): N 118.543 118.543 118.399 0.144 RESID 74 (E): HA 4.110 4.110 4.222 -0.112 RESID 74 (E): C 176.994 176.994 178.006 -1.012 RESID 74 (E): CA 58.026 58.026 58.510 -0.484 RESID 74 (E): CB 31.363 31.363 29.471 1.892 RESID 74 (E): H 7.768 7.768 8.341 -0.573 RESID 75 (A): N 121.901 121.901 124.403 -2.502 RESID 75 (A): HA 3.690 3.690 3.977 -0.287 RESID 75 (A): C 178.318 178.318 179.215 -0.897 RESID 75 (A): CA 55.228 55.228 55.484 -0.256 RESID 75 (A): CB 18.641 18.641 18.316 0.325 RESID 75 (A): H 8.069 8.069 8.433 -0.364 RESID 76 (L): N 117.360 117.360 119.669 -2.309 RESID 76 (L): HA 4.110 4.110 4.194 -0.084 RESID 76 (L): C 177.854 177.854 178.702 -0.848 RESID 76 (L): CA 58.014 58.014 57.882 0.132 RESID 76 (L): CB 40.768 40.768 41.959 -1.191 RESID 76 (L): H 8.121 8.121 7.547 0.574 RESID 77 (I): N 116.714 116.714 118.725 -2.011 RESID 77 (I): HA 3.452 3.452 3.604 -0.152 RESID 77 (I): C 176.883 176.883 178.231 -1.348 RESID 77 (I): CA 64.258 64.258 64.792 -0.534 RESID 77 (I): CB 36.742 36.742 37.011 -0.269 RESID 77 (I): H 7.607 7.607 7.408 0.199 RESID 78 (Q): N 119.338 119.338 119.768 -0.430 RESID 78 (Q): HA 3.632 3.632 3.884 -0.252 RESID 78 (Q): C 177.521 177.521 178.128 -0.607 RESID 78 (Q): CA 60.320 60.320 59.448 0.872 RESID 78 (Q): CB 28.175 28.175 28.496 -0.321 RESID 78 (Q): H 8.119 8.119 8.572 -0.453 RESID 79 (A): N 119.218 119.218 122.847 -3.629 RESID 79 (A): HA 3.872 3.872 4.056 -0.184 RESID 79 (A): C 179.311 179.311 179.997 -0.686 RESID 79 (A): CA 54.825 54.825 55.221 -0.396 RESID 79 (A): CB 17.819 17.819 18.275 -0.456 RESID 79 (A): H 8.639 8.639 7.808 0.831 RESID 80 (L): N 116.262 116.262 118.472 -2.210 RESID 80 (L): HA 3.899 3.899 4.134 -0.235 RESID 80 (L): C 178.914 178.914 179.254 -0.340 RESID 80 (L): CA 58.011 58.011 57.130 0.881 RESID 80 (L): CB 41.615 41.615 40.779 0.836 RESID 80 (L): H 8.450 8.450 7.780 0.670 RESID 81 (L): N 118.995 118.995 120.020 -1.025 RESID 81 (L): HA 3.972 3.972 3.861 0.111 RESID 81 (L): C 180.127 180.127 179.268 0.859 RESID 81 (L): CA 57.983 57.983 58.653 -0.669 RESID 81 (L): CB 42.543 42.543 41.094 1.449 RESID 81 (L): H 8.151 8.151 8.392 -0.241 RESID 82 (E): N 124.890 124.890 119.534 5.356 RESID 82 (E): HA 3.633 3.633 4.044 -0.411 RESID 82 (E): C 178.505 178.505 179.285 -0.780 RESID 82 (E): CA 61.300 61.300 59.382 1.918 RESID 82 (E): CB 29.779 29.779 29.519 0.260 RESID 82 (E): H 8.659 8.659 8.318 0.341 RESID 83 (L): N 121.487 121.487 121.291 0.196 RESID 83 (L): HA 3.820 3.820 4.132 -0.312 RESID 83 (L): C 178.163 178.163 178.896 -0.733 RESID 83 (L): CA 58.155 58.155 57.936 0.219 RESID 83 (L): CB 41.634 41.634 41.400 0.234 RESID 83 (L): H 8.658 8.658 7.664 0.994 RESID 84 (L): N 118.904 118.904 117.264 1.640 RESID 84 (L): HA 3.786 3.786 4.224 -0.438 RESID 84 (L): C 178.064 178.064 177.914 0.150 RESID 84 (L): CA 58.663 58.663 56.503 2.160 RESID 84 (L): CB 42.205 42.205 40.503 1.702 RESID 84 (L): H 8.803 8.803 8.274 0.529 RESID 85 (S): N 114.347 114.347 115.561 -1.214 RESID 85 (S): HA 4.211 4.211 4.527 -0.316 RESID 85 (S): C 174.633 174.633 175.697 -1.064 RESID 85 (S): CA 62.957 62.957 60.764 2.192 RESID 85 (S): CB 62.947 62.947 64.338 -1.391 RESID 85 (S): H 7.879 7.879 7.586 0.293 RESID 86 (A): N 124.206 124.206 125.929 -1.723 RESID 86 (A): HA 3.770 3.770 4.052 -0.282 RESID 86 (A): C 178.538 178.538 179.151 -0.613 RESID 86 (A): CA 55.366 55.366 55.512 -0.146 RESID 86 (A): CB 17.344 17.344 18.433 -1.089 RESID 86 (A): H 8.199 8.199 8.446 -0.247 RESID 87 (L): N 116.463 116.463 114.862 1.601 RESID 87 (L): HA 3.821 3.821 4.244 -0.423 RESID 87 (L): C 178.709 178.709 178.234 0.475 RESID 87 (L): CA 58.354 58.354 57.742 0.612 RESID 87 (L): CB 42.594 42.594 40.624 1.970 RESID 87 (L): H 8.140 8.140 7.528 0.612 RESID 88 (V): N 118.854 118.854 120.733 -1.879 RESID 88 (V): HA 3.403 3.403 3.714 -0.311 RESID 88 (V): C 177.766 177.766 178.367 -0.601 RESID 88 (V): CA 66.665 66.665 66.430 0.235 RESID 88 (V): CB 31.447 31.447 30.701 0.746 RESID 88 (V): H 8.716 8.716 7.250 1.466 RESID 89 (H): N 121.227 121.227 120.259 0.968 RESID 89 (H): HA 4.039 4.039 4.267 -0.228 RESID 89 (H): C 178.880 178.880 177.588 1.292 RESID 89 (H): CA 61.322 61.322 60.259 1.063 RESID 89 (H): CB 31.748 31.748 30.244 1.504 RESID 89 (H): H 8.664 8.664 8.114 0.550 RESID 90 (V): N 118.094 118.094 117.297 0.797 RESID 90 (V): HA 3.567 3.567 3.940 -0.373 RESID 90 (V): C 177.733 177.733 177.504 0.229 RESID 90 (V): CA 66.830 66.830 65.344 1.486 RESID 90 (V): CB 31.600 31.600 31.381 0.219 RESID 90 (V): H 7.994 7.994 7.562 0.432 RESID 91 (L): N 119.672 119.672 121.270 -1.598 RESID 91 (L): HA 3.832 3.832 4.069 -0.237 RESID 91 (L): C 178.869 178.869 179.039 -0.170 RESID 91 (L): CA 57.758 57.758 57.752 0.006 RESID 91 (L): CB 41.939 41.939 40.122 1.817 RESID 91 (L): H 8.393 8.393 8.124 0.269 RESID 92 (S): N 113.554 113.554 113.142 0.412 RESID 92 (S): HA 4.297 4.297 4.294 0.003 RESID 92 (S): C 174.500 174.500 175.643 -1.143 RESID 92 (S): CA 61.410 61.410 60.594 0.816 RESID 92 (S): CB 63.254 63.254 63.081 0.173 RESID 92 (S): H 7.900 7.900 7.769 0.131 RESID 93 (S): N 115.055 115.055 115.283 -0.228 RESID 93 (S): HA 4.704 4.704 4.640 0.064 RESID 93 (S): C 173.044 173.044 175.122 -2.078 RESID 93 (S): CA 57.967 57.967 58.727 -0.760 RESID 93 (S): CB 64.574 64.574 64.043 0.530 RESID 93 (S): H 7.420 7.420 7.489 -0.069 RESID 94 (A): N 124.504 124.504 126.004 -1.500 RESID 94 (A): HA 4.629 4.629 4.212 0.417 RESID 94 (A): C 176.199 176.199 177.448 -1.249 RESID 94 (A): CA 51.469 51.469 53.501 -2.032 RESID 94 (A): CB 21.620 21.620 18.933 2.687 RESID 94 (A): H 7.476 7.476 7.566 -0.090 RESID 95 (S): N 115.739 115.739 113.166 2.573 RESID 95 (S): HA 4.758 4.758 4.227 0.531 RESID 95 (S): C 174.136 174.136 174.552 -0.416 RESID 95 (S): CA 57.343 57.343 58.829 -1.486 RESID 95 (S): CB 63.303 63.303 61.173 2.130 RESID 95 (S): H 8.483 8.483 7.714 0.769 RESID 96 (I): N 128.288 128.288 122.858 5.430 RESID 96 (I): HA 3.993 3.993 4.085 -0.092 RESID 96 (I): C 175.868 175.868 176.503 -0.635 RESID 96 (I): CA 61.362 61.362 61.520 -0.158 RESID 96 (I): CB 38.613 38.613 39.623 -1.010 RESID 96 (I): H 8.869 8.869 8.253 0.616 RESID 97 (G): N 115.495 115.495 115.376 0.119 RESID 97 (G): C 173.022 173.022 173.380 -0.358 RESID 97 (G): CA 44.870 44.870 45.867 -0.997 RESID 97 (G): H 8.272 8.272 8.635 -0.363 RESID 98 (N): N 120.819 120.819 116.103 4.716 RESID 98 (N): HA 4.648 4.648 4.723 -0.075 RESID 98 (N): C 174.809 174.809 173.896 0.913 RESID 98 (N): CA 53.426 53.426 52.891 0.535 RESID 98 (N): CB 38.665 38.665 40.854 -2.189 RESID 98 (N): H 8.420 8.420 7.847 0.573 RESID 99 (V): N 122.960 122.960 123.961 -1.001 RESID 99 (V): HA 4.174 4.174 4.310 -0.136 RESID 99 (V): C 174.500 174.500 175.474 -0.974 RESID 99 (V): CA 61.368 61.368 61.216 0.152 RESID 99 (V): CB 33.406 33.406 34.083 -0.677 RESID 99 (V): H 8.292 8.292 8.490 -0.198 RESID 100 (S): N 120.723 120.723 120.875 -0.152 RESID 100 (S): HA 4.756 4.756 4.574 0.182 RESID 100 (S): C 174.235 174.235 174.799 -0.564 RESID 100 (S): CA 56.687 56.687 57.587 -0.900 RESID 100 (S): CB 64.904 64.904 63.839 1.065 RESID 100 (S): H 8.644 8.644 8.528 0.116 RESID 101 (S): N 117.236 117.236 121.922 -4.686 RESID 101 (S): HA 4.130 4.130 4.492 -0.362 RESID 101 (S): CA 59.000 59.000 58.551 0.449 RESID 101 (S): CB 63.104 63.104 62.690 0.414 RESID 102 (V): N 124.874 124.874 123.093 1.781 RESID 102 (V): HA 3.821 3.821 4.248 -0.427 RESID 102 (V): C 177.545 177.545 175.843 1.702 RESID 102 (V): CA 64.582 64.582 61.930 2.652 RESID 102 (V): CB 31.480 31.480 32.888 -1.408 RESID 102 (V): H 8.090 8.090 8.057 0.033 RESID 103 (G): N 114.589 114.589 115.923 -1.334 RESID 103 (G): C 176.387 176.387 175.563 0.824 RESID 103 (G): CA 45.686 45.686 45.317 0.369 RESID 103 (G): H 9.051 9.051 8.627 0.424 RESID 104 (V): N 121.976 121.976 121.093 0.883 RESID 104 (V): HA 3.348 3.348 3.657 -0.309 RESID 104 (V): C 176.045 176.045 177.298 -1.253 RESID 104 (V): CA 65.889 65.889 64.219 1.670 RESID 104 (V): CB 31.265 31.265 31.542 -0.277 RESID 104 (V): H 7.753 7.753 8.039 -0.286 RESID 105 (D): N 117.868 117.868 119.325 -1.457 RESID 105 (D): HA 4.151 4.151 4.277 -0.126 RESID 105 (D): C 178.406 178.406 178.107 0.299 RESID 105 (D): CA 56.710 56.710 57.668 -0.958 RESID 105 (D): CB 38.652 38.652 40.774 -2.122 RESID 105 (D): H 8.719 8.719 8.731 -0.012 RESID 106 (S): N 117.500 117.500 112.764 4.736 RESID 106 (S): HA 4.306 4.306 4.239 0.067 RESID 106 (S): C 176.784 176.784 176.243 0.541 RESID 106 (S): CA 61.523 61.523 61.157 0.366 RESID 106 (S): CB 62.480 62.480 63.120 -0.640 RESID 106 (S): H 7.685 7.685 7.679 0.006 RESID 107 (T): N 121.741 121.741 118.649 3.092 RESID 107 (T): HA 4.373 4.373 4.173 0.200 RESID 107 (T): C 176.227 176.227 176.120 0.107 RESID 107 (T): CA 66.648 66.648 66.130 0.518 RESID 107 (T): CB 66.884 66.884 68.945 -2.062 RESID 107 (T): H 8.024 8.024 7.524 0.500 RESID 108 (L): N 122.175 122.175 121.194 0.981 RESID 108 (L): HA 3.916 3.916 3.936 -0.020 RESID 108 (L): C 178.560 178.560 178.338 0.222 RESID 108 (L): CA 59.169 59.169 57.662 1.507 RESID 108 (L): CB 41.029 41.029 41.330 -0.301 RESID 108 (L): H 8.475 8.475 8.009 0.466 RESID 109 (N): N 116.499 116.499 117.582 -1.083 RESID 109 (N): HA 4.486 4.486 4.463 0.023 RESID 109 (N): C 177.181 177.181 177.341 -0.160 RESID 109 (N): CA 56.499 56.499 56.105 0.394 RESID 109 (N): CB 38.985 38.985 38.679 0.306 RESID 109 (N): H 7.567 7.567 7.712 -0.145 RESID 110 (V): N 121.382 121.382 120.370 1.012 RESID 110 (V): HA 3.877 3.877 3.866 0.011 RESID 110 (V): C 180.116 180.116 177.579 2.537 RESID 110 (V): CA 66.236 66.236 65.029 1.207 RESID 110 (V): CB 31.560 31.560 31.861 -0.301 RESID 110 (V): H 7.978 7.978 7.456 0.522 RESID 111 (V): N 123.748 123.748 121.101 2.647 RESID 111 (V): HA 3.358 3.358 3.901 -0.543 RESID 111 (V): C 177.424 177.424 177.273 0.151 RESID 111 (V): CA 68.182 68.182 64.837 3.345 RESID 111 (V): CB 31.106 31.106 31.378 -0.272 RESID 111 (V): H 8.228 8.228 7.461 0.767 RESID 112 (Q): N 120.331 120.331 118.451 1.880 RESID 112 (Q): HA 3.598 3.598 3.981 -0.383 RESID 112 (Q): C 178.329 178.329 178.142 0.187 RESID 112 (Q): CA 60.309 60.309 59.466 0.843 RESID 112 (Q): CB 30.141 30.141 28.259 1.882 RESID 112 (Q): H 8.719 8.719 7.781 0.938 RESID 113 (D): N 117.931 117.931 117.279 0.652 RESID 113 (D): HA 4.350 4.350 4.471 -0.121 RESID 113 (D): C 178.406 178.406 177.665 0.741 RESID 113 (D): CA 57.029 57.029 56.602 0.427 RESID 113 (D): CB 41.294 41.294 40.891 0.404 RESID 113 (D): H 8.410 8.410 7.891 0.519 RESID 114 (S): N 113.798 113.798 114.723 -0.925 RESID 114 (S): HA 4.310 4.310 4.383 -0.073 RESID 114 (S): C 175.416 175.416 176.109 -0.693 RESID 114 (S): CA 61.981 61.981 60.806 1.175 RESID 114 (S): CB 63.618 63.618 64.066 -0.448 RESID 114 (S): H 7.973 7.973 7.580 0.393 RESID 115 (V): N 115.306 115.306 121.205 -5.899 RESID 115 (V): HA 4.207 4.207 4.467 -0.260 RESID 115 (V): C 177.325 177.325 177.238 0.087 RESID 115 (V): CA 63.264 63.264 62.551 0.713 RESID 115 (V): CB 32.367 32.367 32.318 0.049 RESID 115 (V): H 8.090 8.090 8.242 -0.152 RESID 116 (G): N 107.952 107.952 109.244 -1.292 RESID 116 (G): C 175.129 175.129 175.038 0.091 RESID 116 (G): CA 47.830 47.830 47.678 0.152 RESID 116 (G): H 7.991 7.991 7.944 0.047 RESID 117 (Q): N 116.191 116.191 117.998 -1.807 RESID 117 (Q): HA 4.053 4.053 3.966 0.087 RESID 117 (Q): C 176.056 176.056 176.238 -0.182 RESID 117 (Q): CA 57.056 57.056 57.384 -0.328 RESID 117 (Q): CB 28.492 28.492 27.644 0.848 RESID 117 (Q): H 7.721 7.721 8.085 -0.364 RESID 118 (Y): N 116.504 116.504 118.556 -2.052 RESID 118 (Y): HA 4.226 4.226 4.399 -0.173 RESID 118 (Y): C 174.919 174.919 177.294 -2.375 RESID 118 (Y): CA 58.651 58.651 59.470 -0.819 RESID 118 (Y): CB 38.991 38.991 39.428 -0.437 RESID 118 (Y): H 7.685 7.685 8.066 -0.381 RESID 119 (V): N 115.145 115.145 118.139 -2.994 RESID 119 (V): HA 4.194 4.194 4.031 0.163 RESID 119 (V): C 174.666 174.666 177.138 -2.472 RESID 119 (V): CA 61.962 61.962 63.867 -1.905 RESID 119 (V): CB 32.617 32.617 31.908 0.709 RESID 119 (V): H 7.132 7.132 7.747 -0.615 N HA C CA CB H RESID -2 (N): 0.279 ----- 1.658 0.747 ----- -0.039 RESID 2 (T): -3.534 -0.358 0.750 -0.096 -0.533 -0.167 RESID 3 (S): 1.493 ----- 2.112 0.740 ----- -0.095 RESID 5 (G): -4.932 ----- 1.256 0.626 ----- 0.236 RESID 6 (Y): -1.008 -0.329 0.658 0.866 -1.341 0.086 RESID 7 (G): -0.863 ----- 1.421 0.180 ----- 0.010 RESID 8 (Y): 2.872 -0.391 1.026 1.196 -0.993 0.076 RESID 9 (G): -2.755 ----- -0.183 0.507 ----- -0.254 RESID 10 (T): -3.142 -0.216 0.358 0.266 1.100 -0.359 RESID 11 (S): -2.069 -0.421 0.932 0.528 -1.111 -0.285 RESID 12 (A): 2.434 -0.869 1.962 1.240 -1.456 -0.391 RESID 13 (A): -1.832 -0.630 2.240 0.982 -1.287 -0.298 RESID 14 (A): -0.652 -0.844 2.112 1.100 -1.744 -0.083 RESID 15 (G): -1.171 ----- 0.432 0.614 ----- -0.222 RESID 16 (A): 2.904 -0.411 1.485 1.274 -1.307 -0.069 RESID 17 (G): 2.711 ----- 0.701 -0.387 ----- -0.043 RESID 18 (V): -1.972 -0.303 0.129 1.793 -0.085 0.135 RESID 19 (A): 6.616 0.680 1.614 -0.575 1.861 -0.050 RESID 20 (A): 2.913 -0.219 -0.146 1.795 -0.341 0.626 RESID 21 (G): -7.183 ----- -0.782 -1.321 ----- -0.850 RESID 22 (S): -3.007 -0.397 2.545 1.253 0.101 -0.134 RESID 23 (Y): 1.114 0.081 2.133 1.051 -1.572 1.103 RESID 24 (A): -4.539 -0.789 1.907 3.476 -2.341 -1.043 RESID 25 (G): -2.596 ----- -0.222 -0.058 ----- 0.045 RESID 26 (A): -1.083 -0.223 -1.169 -0.356 0.750 -0.377 RESID 27 (V): -0.545 -0.230 1.570 0.704 0.252 -0.328 RESID 28 (N): 0.246 -0.194 0.374 0.268 0.153 -0.278 RESID 29 (R): -1.265 -0.141 0.538 1.704 0.096 -0.036 RESID 30 (L): 1.210 -0.205 -3.538 -0.313 -0.911 -0.181 RESID 31 (S): -6.733 0.033 0.823 -0.571 1.816 -1.112 RESID 32 (S): 0.436 -0.299 0.509 0.832 1.235 -0.189 RESID 33 (A): 1.259 -0.107 1.246 0.011 -0.766 0.198 RESID 34 (E): -1.740 0.031 -0.134 1.337 -0.543 1.097 RESID 35 (A): 1.884 -0.185 -0.451 0.490 0.886 -0.380 RESID 36 (A): -1.587 -0.184 0.902 0.445 -1.016 -0.528 RESID 37 (S): 1.166 -0.014 0.627 0.079 -0.464 0.338 RESID 38 (R): 2.355 -0.080 0.697 1.434 1.362 0.298 RESID 39 (V): 0.823 -0.376 0.961 1.856 0.403 -0.021 RESID 40 (S): -1.201 0.083 -0.199 1.159 0.200 0.495 RESID 41 (S): -1.324 -0.028 -0.944 -0.012 0.397 0.191 RESID 42 (N): -1.550 0.054 -2.218 0.903 2.166 -0.145 RESID 43 (I): -1.110 -0.153 -0.093 -0.128 0.138 -1.447 RESID 44 (A): 0.816 -0.012 2.062 1.239 -0.800 0.471 RESID 45 (A): -0.133 -0.195 0.872 0.918 -0.938 0.330 RESID 46 (I): -2.287 -0.237 -0.812 -1.221 -0.201 -0.414 RESID 47 (A): -0.589 -0.226 0.194 0.970 0.408 0.054 RESID 48 (S): -3.490 -0.339 1.813 0.988 -0.864 0.453 RESID 49 (G): -0.991 ----- -0.132 0.368 ----- 0.577 RESID 50 (G): 3.147 ----- 1.163 -0.079 ----- -0.149 RESID 51 (A): 4.752 -0.675 0.844 2.994 -1.084 1.193 RESID 52 (S): -4.767 -0.059 -0.060 0.872 -0.057 -0.364 RESID 53 (A): 1.414 -0.039 -0.496 -0.066 0.916 -0.372 RESID 54 (L): -3.866 -0.224 -1.177 -0.242 -0.021 -0.077 RESID 55 (P): ----- -0.162 ----- 1.626 -0.053 ----- RESID 56 (S): 0.988 -0.077 0.494 -0.562 -0.562 0.281 RESID 57 (V): -0.160 -0.375 -0.216 0.415 -0.086 0.054 RESID 58 (I): -1.037 -0.056 -2.459 -0.614 -0.378 0.684 RESID 59 (S): 0.172 -0.370 1.300 0.952 -0.248 -0.962 RESID 60 (N): -0.094 -0.240 0.880 0.772 0.539 0.639 RESID 61 (I): 0.510 -0.130 -0.683 0.967 0.935 0.537 RESID 62 (Y): 0.131 -0.413 -0.700 1.551 0.488 1.444 RESID 63 (S): -2.287 -0.229 0.237 1.014 -0.049 0.418 RESID 64 (G): 1.057 ----- -0.063 0.974 ----- 0.362 RESID 65 (V): 2.332 -0.482 2.772 2.318 -0.446 1.160 RESID 66 (V): 2.997 0.180 2.776 0.569 0.398 0.920 RESID 67 (A): 3.469 0.015 0.189 0.437 -0.303 0.302 RESID 68 (S): -1.501 0.063 -0.715 1.156 0.055 0.227 RESID 69 (G): -0.693 ----- -0.271 0.672 ----- 0.351 RESID 70 (V): -0.060 -0.474 -0.593 1.371 -1.121 -0.639 RESID 71 (S): 2.455 -0.139 -0.270 1.104 0.548 0.068 RESID 72 (S): -1.358 -0.049 -0.341 0.191 -0.447 0.201 RESID 73 (N): -0.547 0.201 -0.967 0.496 -0.362 -0.181 RESID 74 (E): 0.144 -0.112 -1.012 -0.484 1.892 -0.573 RESID 75 (A): -2.502 -0.287 -0.897 -0.256 0.325 -0.364 RESID 76 (L): -2.309 -0.084 -0.848 0.132 -1.191 0.574 RESID 77 (I): -2.011 -0.152 -1.348 -0.534 -0.269 0.199 RESID 78 (Q): -0.430 -0.252 -0.607 0.872 -0.321 -0.453 RESID 79 (A): -3.629 -0.184 -0.686 -0.396 -0.456 0.831 RESID 80 (L): -2.210 -0.235 -0.340 0.881 0.836 0.670 RESID 81 (L): -1.025 0.111 0.859 -0.669 1.449 -0.241 RESID 82 (E): 5.356 -0.411 -0.780 1.918 0.260 0.341 RESID 83 (L): 0.196 -0.312 -0.733 0.219 0.234 0.994 RESID 84 (L): 1.640 -0.438 0.150 2.160 1.702 0.529 RESID 85 (S): -1.214 -0.316 -1.064 2.192 -1.391 0.293 RESID 86 (A): -1.723 -0.282 -0.613 -0.146 -1.089 -0.247 RESID 87 (L): 1.601 -0.423 0.475 0.612 1.970 0.612 RESID 88 (V): -1.879 -0.311 -0.601 0.235 0.746 1.466 RESID 89 (H): 0.968 -0.228 1.292 1.063 1.504 0.550 RESID 90 (V): 0.797 -0.373 0.229 1.486 0.219 0.432 RESID 91 (L): -1.598 -0.237 -0.170 0.006 1.817 0.269 RESID 92 (S): 0.412 0.003 -1.143 0.816 0.173 0.131 RESID 93 (S): -0.228 0.064 -2.078 -0.760 0.530 -0.069 RESID 94 (A): -1.500 0.417 -1.249 -2.032 2.687 -0.090 RESID 95 (S): 2.573 0.531 -0.416 -1.486 2.130 0.769 RESID 96 (I): 5.430 -0.092 -0.635 -0.158 -1.010 0.616 RESID 97 (G): 0.119 ----- -0.358 -0.997 ----- -0.363 RESID 98 (N): 4.716 -0.075 0.913 0.535 -2.189 0.573 RESID 99 (V): -1.001 -0.136 -0.974 0.152 -0.677 -0.198 RESID 100 (S): -0.152 0.182 -0.564 -0.900 1.065 0.116 RESID 101 (S): -4.686 -0.362 ----- 0.449 0.414 ----- RESID 102 (V): 1.781 -0.427 1.702 2.652 -1.408 0.033 RESID 103 (G): -1.334 ----- 0.824 0.369 ----- 0.424 RESID 104 (V): 0.883 -0.309 -1.253 1.670 -0.277 -0.286 RESID 105 (D): -1.457 -0.126 0.299 -0.958 -2.122 -0.012 RESID 106 (S): 4.736 0.067 0.541 0.366 -0.640 0.006 RESID 107 (T): 3.092 0.200 0.107 0.518 -2.062 0.500 RESID 108 (L): 0.981 -0.020 0.222 1.507 -0.301 0.466 RESID 109 (N): -1.083 0.023 -0.160 0.394 0.306 -0.145 RESID 110 (V): 1.012 0.011 2.537 1.207 -0.301 0.522 RESID 111 (V): 2.647 -0.543 0.151 3.345 -0.272 0.767 RESID 112 (Q): 1.880 -0.383 0.187 0.843 1.882 0.938 RESID 113 (D): 0.652 -0.121 0.741 0.427 0.404 0.519 RESID 114 (S): -0.925 -0.073 -0.693 1.175 -0.448 0.393 RESID 115 (V): -5.899 -0.260 0.087 0.713 0.049 -0.152 RESID 116 (G): -1.292 ----- 0.091 0.152 ----- 0.047 RESID 117 (Q): -1.807 0.087 -0.182 -0.328 0.848 -0.364 RESID 118 (Y): -2.052 -0.173 -2.375 -0.819 -0.437 -0.381 RESID 119 (V): -2.994 0.163 -2.472 -1.905 0.709 -0.615 DATA CS_STAT_INFO N RMS: 2.495 ppm Count: 117 Average Difference: 0.270 +/- 2.491 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 130 Average Difference: 0.148 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 1.182 ppm Count: 116 Average Difference: -0.159 +/- 1.176 ppm DATA CS_STAT_INFO CA RMS: 1.121 ppm Count: 118 Average Difference: -0.560 +/- 0.976 ppm DATA CS_STAT_INFO CB RMS: 1.041 ppm Count: 103 Average Difference: 0.014 +/- 1.046 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 116 Average Difference: -0.113 +/- 0.517 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID -4 (S): CB 63.876 63.876 63.489 0.387 RESID -2 (N): N 118.808 118.808 122.991 -4.183 RESID -2 (N): C 175.184 175.184 174.496 0.688 RESID -2 (N): CA 53.399 53.399 53.143 0.256 RESID -2 (N): H 8.307 8.307 8.808 -0.501 RESID 2 (T): N 116.876 116.876 122.768 -5.892 RESID 2 (T): HA 4.348 4.348 4.728 -0.380 RESID 2 (T): C 174.600 174.600 173.758 0.842 RESID 2 (T): CA 61.785 61.785 61.320 0.465 RESID 2 (T): CB 69.800 69.800 69.965 -0.165 RESID 2 (T): H 8.176 8.176 8.515 -0.340 RESID 3 (S): N 117.968 117.968 114.865 3.103 RESID 3 (S): C 174.732 174.732 173.484 1.248 RESID 3 (S): CA 58.585 58.585 57.706 0.879 RESID 3 (S): H 8.248 8.248 8.404 -0.156 RESID 5 (G): N 108.381 108.381 105.234 3.147 RESID 5 (G): C 173.728 173.728 173.495 0.233 RESID 5 (G): CA 45.215 45.215 45.125 0.090 RESID 5 (G): H 8.134 8.134 8.167 -0.033 RESID 6 (Y): N 120.011 120.011 120.556 -0.545 RESID 6 (Y): HA 4.464 4.464 4.546 -0.082 RESID 6 (Y): C 176.232 176.232 175.353 0.879 RESID 6 (Y): CA 58.175 58.175 57.381 0.794 RESID 6 (Y): CB 38.764 38.764 38.256 0.508 RESID 6 (Y): H 8.096 8.096 7.893 0.203 RESID 7 (G): N 110.530 110.530 112.173 -1.643 RESID 7 (G): C 173.772 173.772 172.657 1.115 RESID 7 (G): CA 45.222 45.222 45.434 -0.212 RESID 7 (G): H 8.283 8.283 8.040 0.243 RESID 8 (Y): N 120.132 120.132 120.602 -0.470 RESID 8 (Y): HA 4.483 4.483 4.882 -0.399 RESID 8 (Y): C 176.420 176.420 176.303 0.117 RESID 8 (Y): CA 58.334 58.334 56.885 1.449 RESID 8 (Y): CB 38.745 38.745 40.238 -1.493 RESID 8 (Y): H 7.987 7.987 8.321 -0.334 RESID 9 (G): N 110.831 110.831 109.378 1.453 RESID 9 (G): C 174.335 174.335 173.406 0.929 RESID 9 (G): CA 45.449 45.449 44.419 1.030 RESID 9 (G): H 8.400 8.400 8.651 -0.251 RESID 10 (T): N 113.216 113.216 114.768 -1.552 RESID 10 (T): HA 4.366 4.366 4.659 -0.293 RESID 10 (T): C 174.721 174.721 174.234 0.487 RESID 10 (T): CA 61.829 61.829 61.915 -0.086 RESID 10 (T): CB 69.881 69.881 68.990 0.891 RESID 10 (T): H 8.012 8.012 7.939 0.073 RESID 11 (S): N 117.904 117.904 120.257 -2.353 RESID 11 (S): HA 4.414 4.414 4.748 -0.334 RESID 11 (S): C 174.335 174.335 173.604 0.731 RESID 11 (S): CA 58.363 58.363 57.819 0.543 RESID 11 (S): CB 63.911 63.911 65.144 -1.233 RESID 11 (S): H 8.342 8.342 8.404 -0.062 RESID 12 (A): N 126.003 126.003 125.695 0.308 RESID 12 (A): HA 4.238 4.238 4.441 -0.203 RESID 12 (A): C 177.468 177.468 176.024 1.444 RESID 12 (A): CA 52.772 52.772 52.149 0.623 RESID 12 (A): CB 19.088 19.088 19.885 -0.797 RESID 12 (A): H 8.274 8.274 8.332 -0.058 RESID 13 (A): N 122.954 122.954 126.190 -3.236 RESID 13 (A): HA 4.225 4.225 4.904 -0.679 RESID 13 (A): C 178.207 178.207 176.296 1.911 RESID 13 (A): CA 52.579 52.579 52.397 0.182 RESID 13 (A): CB 19.291 19.291 19.625 -0.334 RESID 13 (A): H 8.121 8.121 8.479 -0.358 RESID 14 (A): N 123.733 123.733 124.508 -0.775 RESID 14 (A): HA 4.257 4.257 4.605 -0.348 RESID 14 (A): C 178.227 178.227 175.681 2.546 RESID 14 (A): CA 52.749 52.749 52.090 0.659 RESID 14 (A): CB 19.276 19.276 20.177 -0.901 RESID 14 (A): H 8.262 8.262 8.283 -0.021 RESID 15 (G): N 108.014 108.014 107.987 0.027 RESID 15 (G): C 173.849 173.849 172.486 1.363 RESID 15 (G): CA 45.311 45.311 45.762 -0.451 RESID 15 (G): H 8.239 8.239 8.485 -0.246 RESID 16 (A): N 123.529 123.529 123.007 0.522 RESID 16 (A): HA 4.298 4.298 4.879 -0.581 RESID 16 (A): C 178.108 178.108 175.158 2.950 RESID 16 (A): CA 52.711 52.711 51.692 1.019 RESID 16 (A): CB 19.316 19.316 20.947 -1.631 RESID 16 (A): H 8.102 8.102 7.727 0.375 RESID 17 (G): N 108.099 108.099 106.247 1.852 RESID 17 (G): C 174.081 174.081 173.691 0.390 RESID 17 (G): CA 45.235 45.235 46.072 -0.837 RESID 17 (G): H 8.356 8.356 8.456 -0.100 RESID 18 (V): N 119.220 119.220 121.014 -1.794 RESID 18 (V): HA 4.067 4.067 4.235 -0.168 RESID 18 (V): C 175.946 175.946 175.984 -0.038 RESID 18 (V): CA 62.283 62.283 61.867 0.416 RESID 18 (V): CB 32.764 32.764 31.921 0.843 RESID 18 (V): H 7.899 7.899 7.944 -0.045 RESID 19 (A): N 127.804 127.804 120.715 7.089 RESID 19 (A): HA 4.287 4.287 3.789 0.498 RESID 19 (A): C 177.303 177.303 176.597 0.706 RESID 19 (A): CA 52.460 52.460 53.713 -1.253 RESID 19 (A): CB 19.299 19.299 17.516 1.783 RESID 19 (A): H 8.377 8.377 8.061 0.316 RESID 20 (A): N 123.602 123.602 121.348 2.254 RESID 20 (A): HA 4.279 4.279 4.576 -0.297 RESID 20 (A): C 178.086 178.086 178.139 -0.053 RESID 20 (A): CA 52.752 52.752 50.830 1.923 RESID 20 (A): CB 19.315 19.315 18.199 1.116 RESID 20 (A): H 8.261 8.261 7.964 0.297 RESID 21 (G): N 108.033 108.033 114.767 -6.734 RESID 21 (G): C 174.213 174.213 174.782 -0.569 RESID 21 (G): CA 45.291 45.291 45.434 -0.142 RESID 21 (G): H 8.323 8.323 8.282 0.041 RESID 22 (S): N 115.596 115.596 121.401 -5.805 RESID 22 (S): HA 4.369 4.369 4.565 -0.196 RESID 22 (S): C 175.328 175.328 173.368 1.960 RESID 22 (S): CA 58.686 58.686 57.489 1.197 RESID 22 (S): CB 63.915 63.915 62.784 1.131 RESID 22 (S): H 8.118 8.118 8.445 -0.327 RESID 23 (Y): N 121.490 121.490 119.506 1.984 RESID 23 (Y): HA 4.769 4.769 4.652 0.117 RESID 23 (Y): C 175.890 175.890 175.105 0.785 RESID 23 (Y): CA 57.724 57.724 57.132 0.592 RESID 23 (Y): CB 37.863 37.863 39.487 -1.624 RESID 23 (Y): H 8.620 8.620 6.986 1.634 RESID 24 (A): N 121.940 121.940 123.671 -1.731 RESID 24 (A): HA 3.881 3.881 4.581 -0.700 RESID 24 (A): C 179.366 179.366 177.511 1.855 RESID 24 (A): CA 55.393 55.393 52.480 2.913 RESID 24 (A): CB 18.540 18.540 19.258 -0.718 RESID 24 (A): H 8.127 8.127 8.544 -0.417 RESID 25 (G): N 106.527 106.527 109.078 -2.551 RESID 25 (G): C 175.074 175.074 175.223 -0.149 RESID 25 (G): CA 47.197 47.197 46.560 0.637 RESID 25 (G): H 8.647 8.647 8.307 0.340 RESID 26 (A): N 122.752 122.752 125.206 -2.454 RESID 26 (A): HA 4.027 4.027 4.199 -0.172 RESID 26 (A): C 177.490 177.490 180.248 -2.758 RESID 26 (A): CA 54.536 54.536 54.949 -0.413 RESID 26 (A): CB 18.976 18.976 18.273 0.703 RESID 26 (A): H 7.552 7.552 8.533 -0.981 RESID 27 (V): N 113.110 113.110 115.720 -2.610 RESID 27 (V): HA 3.461 3.461 3.687 -0.226 RESID 27 (V): C 179.366 179.366 177.850 1.516 RESID 27 (V): CA 65.563 65.563 65.716 -0.153 RESID 27 (V): CB 32.095 32.095 31.411 0.684 RESID 27 (V): H 7.283 7.283 7.941 -0.658 RESID 28 (N): N 119.671 119.671 117.567 2.104 RESID 28 (N): HA 4.355 4.355 4.500 -0.145 RESID 28 (N): C 177.667 177.667 176.283 1.384 RESID 28 (N): CA 56.091 56.091 55.385 0.707 RESID 28 (N): CB 38.320 38.320 38.033 0.287 RESID 28 (N): H 8.374 8.374 7.984 0.390 RESID 29 (R): N 116.957 116.957 117.630 -0.673 RESID 29 (R): HA 4.118 4.118 4.287 -0.169 RESID 29 (R): C 177.457 177.457 177.043 0.414 RESID 29 (R): CA 58.695 58.695 56.460 2.235 RESID 29 (R): CB 30.137 30.137 30.404 -0.267 RESID 29 (R): H 7.860 7.860 7.368 0.492 RESID 30 (L): N 121.060 121.060 120.576 0.484 RESID 30 (L): HA 3.954 3.954 4.176 -0.222 RESID 30 (L): C 174.975 174.975 178.547 -3.572 RESID 30 (L): CA 57.222 57.222 57.650 -0.428 RESID 30 (L): CB 40.958 40.958 41.944 -0.986 RESID 30 (L): H 7.524 7.524 7.939 -0.415 RESID 31 (S): N 106.764 106.764 113.496 -6.732 RESID 31 (S): HA 4.523 4.523 4.448 0.075 RESID 31 (S): C 174.666 174.666 173.576 1.090 RESID 31 (S): CA 57.680 57.680 58.527 -0.847 RESID 31 (S): CB 63.290 63.290 61.517 1.772 RESID 31 (S): H 7.046 7.046 8.080 -1.034 RESID 32 (S): N 117.235 117.235 116.341 0.894 RESID 32 (S): HA 4.383 4.383 4.757 -0.374 RESID 32 (S): C 174.677 174.677 174.051 0.626 RESID 32 (S): CA 58.027 58.027 57.444 0.583 RESID 32 (S): CB 66.069 66.069 64.313 1.756 RESID 32 (S): H 7.721 7.721 7.877 -0.156 RESID 33 (A): N 126.048 126.048 123.825 2.223 RESID 33 (A): HA 4.098 4.098 4.162 -0.064 RESID 33 (A): C 180.822 180.822 179.285 1.537 RESID 33 (A): CA 54.741 54.741 54.603 0.138 RESID 33 (A): CB 18.029 18.029 18.771 -0.743 RESID 33 (A): H 8.980 8.980 8.723 0.257 RESID 34 (E): N 117.978 117.978 119.941 -1.963 RESID 34 (E): HA 3.935 3.935 3.926 0.009 RESID 34 (E): C 178.560 178.560 178.842 -0.282 RESID 34 (E): CA 60.374 60.374 59.106 1.268 RESID 34 (E): CB 28.813 28.813 29.335 -0.522 RESID 34 (E): H 8.993 8.993 8.006 0.987 RESID 35 (A): N 123.748 123.748 121.816 1.932 RESID 35 (A): HA 4.051 4.051 4.371 -0.320 RESID 35 (A): C 179.101 179.101 179.600 -0.499 RESID 35 (A): CA 55.419 55.419 54.825 0.593 RESID 35 (A): CB 19.284 19.284 18.420 0.864 RESID 35 (A): H 7.443 7.443 7.676 -0.233 RESID 36 (A): N 118.503 118.503 119.421 -0.918 RESID 36 (A): HA 3.755 3.755 4.011 -0.256 RESID 36 (A): C 180.745 180.745 179.893 0.852 RESID 36 (A): CA 55.541 55.541 55.100 0.441 RESID 36 (A): CB 17.026 17.026 18.089 -1.063 RESID 36 (A): H 7.484 7.484 7.922 -0.438 RESID 37 (S): N 114.688 114.688 114.065 0.623 RESID 37 (S): HA 4.170 4.170 4.204 -0.034 RESID 37 (S): C 177.214 177.214 176.228 0.986 RESID 37 (S): CA 61.628 61.628 62.299 -0.671 RESID 37 (S): CB 62.653 62.653 63.293 -0.640 RESID 37 (S): H 8.178 8.178 7.657 0.521 RESID 38 (R): N 123.817 123.817 121.804 2.013 RESID 38 (R): HA 4.004 4.004 4.197 -0.193 RESID 38 (R): C 179.564 179.564 178.845 0.719 RESID 38 (R): CA 60.657 60.657 59.095 1.562 RESID 38 (R): CB 31.813 31.813 30.340 1.473 RESID 38 (R): H 7.882 7.882 7.495 0.387 RESID 39 (V): N 120.446 120.446 119.697 0.749 RESID 39 (V): HA 3.329 3.329 3.781 -0.452 RESID 39 (V): C 178.505 178.505 177.151 1.354 RESID 39 (V): CA 68.194 68.194 65.792 2.402 RESID 39 (V): CB 31.570 31.570 31.321 0.249 RESID 39 (V): H 8.543 8.543 8.562 -0.019 RESID 40 (S): N 114.009 114.009 114.685 -0.676 RESID 40 (S): HA 4.080 4.080 4.077 0.003 RESID 40 (S): C 176.340 176.340 176.050 0.290 RESID 40 (S): CA 62.940 62.940 61.534 1.406 RESID 40 (S): CB 62.953 62.953 62.843 0.110 RESID 40 (S): H 8.602 8.602 7.846 0.756 RESID 41 (S): N 114.648 114.648 115.006 -0.358 RESID 41 (S): HA 4.333 4.333 4.464 -0.131 RESID 41 (S): C 174.390 174.390 174.645 -0.255 RESID 41 (S): CA 60.828 60.828 59.896 0.932 RESID 41 (S): CB 63.563 63.563 63.298 0.265 RESID 41 (S): H 8.003 8.003 7.577 0.426 RESID 42 (N): N 117.849 117.849 119.611 -1.762 RESID 42 (N): HA 4.964 4.964 4.955 0.009 RESID 42 (N): C 174.677 174.677 176.689 -2.012 RESID 42 (N): CA 55.363 55.363 54.436 0.927 RESID 42 (N): CB 42.266 42.266 40.288 1.978 RESID 42 (N): H 7.600 7.600 7.930 -0.330 RESID 43 (I): N 116.952 116.952 118.428 -1.476 RESID 43 (I): HA 3.671 3.671 3.788 -0.117 RESID 43 (I): C 176.773 176.773 176.846 -0.073 RESID 43 (I): CA 65.227 65.227 65.578 -0.351 RESID 43 (I): CB 37.410 37.410 37.261 0.149 RESID 43 (I): H 7.336 7.336 8.809 -1.473 RESID 44 (A): N 122.396 122.396 121.773 0.623 RESID 44 (A): HA 4.036 4.036 3.931 0.105 RESID 44 (A): C 180.304 180.304 178.665 1.639 RESID 44 (A): CA 55.388 55.388 54.829 0.559 RESID 44 (A): CB 17.488 17.488 18.100 -0.612 RESID 44 (A): H 8.617 8.617 8.310 0.307 RESID 45 (A): N 120.804 120.804 121.524 -0.720 RESID 45 (A): HA 4.053 4.053 4.153 -0.100 RESID 45 (A): C 180.591 180.591 179.690 0.901 RESID 45 (A): CA 54.752 54.752 54.755 -0.003 RESID 45 (A): CB 18.617 18.617 18.567 0.050 RESID 45 (A): H 7.913 7.913 7.584 0.329 RESID 46 (I): N 117.637 117.637 118.094 -0.457 RESID 46 (I): HA 3.628 3.628 3.729 -0.101 RESID 46 (I): C 177.612 177.612 177.672 -0.060 RESID 46 (I): CA 63.279 63.279 64.416 -1.137 RESID 46 (I): CB 37.660 37.660 37.863 -0.203 RESID 46 (I): H 7.313 7.313 7.569 -0.256 RESID 47 (A): N 121.493 121.493 120.332 1.161 RESID 47 (A): HA 3.944 3.944 4.130 -0.186 RESID 47 (A): C 178.538 178.538 178.374 0.164 RESID 47 (A): CA 55.387 55.387 54.417 0.970 RESID 47 (A): CB 18.979 18.979 18.789 0.190 RESID 47 (A): H 8.413 8.413 8.338 0.075 RESID 48 (S): N 109.024 109.024 113.514 -4.490 RESID 48 (S): HA 4.352 4.352 4.583 -0.231 RESID 48 (S): C 176.056 176.056 175.132 0.924 RESID 48 (S): CA 59.977 59.977 60.013 -0.036 RESID 48 (S): CB 63.838 63.838 64.416 -0.578 RESID 48 (S): H 8.030 8.030 7.488 0.542 RESID 49 (G): N 108.121 108.121 107.281 0.840 RESID 49 (G): C 174.820 174.820 174.877 -0.057 RESID 49 (G): CA 45.193 45.193 44.956 0.237 RESID 49 (G): H 8.048 8.048 7.775 0.273 RESID 50 (G): N 111.955 111.955 108.592 3.363 RESID 50 (G): C 174.975 174.975 174.086 0.889 RESID 50 (G): CA 46.182 46.182 45.899 0.283 RESID 50 (G): H 8.409 8.409 8.247 0.162 RESID 51 (A): N 126.247 126.247 122.259 3.988 RESID 51 (A): HA 3.819 3.819 4.535 -0.716 RESID 51 (A): C 179.697 179.697 178.750 0.947 RESID 51 (A): CA 55.060 55.060 52.194 2.865 RESID 51 (A): CB 18.279 18.279 19.179 -0.900 RESID 51 (A): H 9.119 9.119 8.015 1.104 RESID 52 (S): N 111.975 111.975 116.415 -4.440 RESID 52 (S): HA 4.222 4.222 4.262 -0.040 RESID 52 (S): C 174.983 174.983 175.550 -0.567 RESID 52 (S): CA 60.814 60.814 61.140 -0.326 RESID 52 (S): CB 62.977 62.977 62.956 0.021 RESID 52 (S): H 8.231 8.231 8.655 -0.424 RESID 53 (A): N 122.484 122.484 122.630 -0.146 RESID 53 (A): HA 4.402 4.402 4.395 0.007 RESID 53 (A): C 177.391 177.391 178.732 -1.341 RESID 53 (A): CA 52.127 52.127 53.023 -0.896 RESID 53 (A): CB 19.946 19.946 18.566 1.380 RESID 53 (A): H 7.602 7.602 8.084 -0.482 RESID 54 (L): N 117.414 117.414 120.629 -3.215 RESID 54 (L): HA 3.879 3.879 4.078 -0.199 RESID 54 (L): C 174.434 174.434 175.908 -1.474 RESID 54 (L): CA 60.315 60.315 60.175 0.140 RESID 54 (L): CB 39.620 39.620 39.496 0.124 RESID 54 (L): H 7.408 7.408 7.690 -0.282 RESID 55 (P): HA 4.191 4.191 4.358 -0.167 RESID 55 (P): CA 66.934 66.934 65.361 1.573 RESID 55 (P): CB 31.050 31.050 31.041 0.009 RESID 56 (S): N 113.559 113.559 113.935 -0.376 RESID 56 (S): HA 4.234 4.234 4.461 -0.227 RESID 56 (S): C 176.552 176.552 176.322 0.230 RESID 56 (S): CA 61.233 61.233 61.062 0.171 RESID 56 (S): CB 62.733 62.733 63.223 -0.490 RESID 56 (S): H 7.834 7.834 7.395 0.439 RESID 57 (V): N 123.292 123.292 123.719 -0.427 RESID 57 (V): HA 3.743 3.743 4.053 -0.310 RESID 57 (V): C 178.042 178.042 178.167 -0.125 RESID 57 (V): CA 66.460 66.460 65.821 0.639 RESID 57 (V): CB 31.768 31.768 31.628 0.140 RESID 57 (V): H 8.263 8.263 8.452 -0.189 RESID 58 (I): N 118.510 118.510 119.628 -1.118 RESID 58 (I): HA 3.684 3.684 3.756 -0.072 RESID 58 (I): C 176.221 176.221 178.837 -2.616 RESID 58 (I): CA 65.082 65.082 65.758 -0.676 RESID 58 (I): CB 37.349 37.349 37.673 -0.325 RESID 58 (I): H 8.873 8.873 8.304 0.569 RESID 59 (S): N 114.238 114.238 114.219 0.019 RESID 59 (S): HA 4.305 4.305 4.585 -0.280 RESID 59 (S): C 177.534 177.534 176.150 1.384 RESID 59 (S): CA 61.586 61.586 60.362 1.224 RESID 59 (S): CB 62.951 62.951 63.051 -0.100 RESID 59 (S): H 7.388 7.388 8.447 -1.059 RESID 60 (N): N 120.810 120.810 120.484 0.326 RESID 60 (N): HA 4.360 4.360 4.610 -0.250 RESID 60 (N): C 178.616 178.616 177.817 0.799 RESID 60 (N): CA 56.715 56.715 55.950 0.765 RESID 60 (N): CB 38.996 38.996 38.507 0.489 RESID 60 (N): H 8.147 8.147 7.389 0.758 RESID 61 (I): N 121.116 121.116 120.229 0.887 RESID 61 (I): HA 3.521 3.521 3.671 -0.150 RESID 61 (I): C 176.972 176.972 177.502 -0.530 RESID 61 (I): CA 66.562 66.562 65.036 1.526 RESID 61 (I): CB 39.006 39.006 38.019 0.987 RESID 61 (I): H 8.642 8.642 8.094 0.548 RESID 62 (Y): N 119.953 119.953 119.616 0.337 RESID 62 (Y): HA 3.623 3.623 4.015 -0.392 RESID 62 (Y): C 176.828 176.828 177.471 -0.643 RESID 62 (Y): CA 63.083 63.083 61.568 1.515 RESID 62 (Y): CB 38.975 38.975 38.499 0.475 RESID 62 (Y): H 9.192 9.192 7.799 1.393 RESID 63 (S): N 111.464 111.464 113.993 -2.529 RESID 63 (S): HA 4.035 4.035 4.262 -0.227 RESID 63 (S): C 177.325 177.325 177.066 0.259 RESID 63 (S): CA 62.027 62.027 61.222 0.805 RESID 63 (S): CB 62.565 62.565 62.541 0.023 RESID 63 (S): H 8.320 8.320 7.926 0.394 RESID 64 (G): N 110.383 110.383 107.882 2.501 RESID 64 (G): C 175.581 175.581 175.218 0.363 RESID 64 (G): CA 47.314 47.314 45.907 1.407 RESID 64 (G): H 7.724 7.724 7.774 -0.050 RESID 65 (V): N 124.665 124.665 119.751 4.914 RESID 65 (V): HA 3.244 3.244 3.883 -0.639 RESID 65 (V): C 180.072 180.072 177.430 2.642 RESID 65 (V): CA 67.004 67.004 64.074 2.930 RESID 65 (V): CB 31.708 31.708 32.074 -0.366 RESID 65 (V): H 8.584 8.584 7.194 1.390 RESID 66 (V): N 120.803 120.803 118.329 2.474 RESID 66 (V): HA 3.723 3.723 3.574 0.149 RESID 66 (V): C 179.829 179.829 177.607 2.222 RESID 66 (V): CA 66.215 66.215 65.169 1.046 RESID 66 (V): CB 31.755 31.755 30.713 1.042 RESID 66 (V): H 8.305 8.305 7.654 0.651 RESID 67 (A): N 123.266 123.266 120.335 2.931 RESID 67 (A): HA 4.164 4.164 4.148 0.016 RESID 67 (A): C 178.560 178.560 179.072 -0.512 RESID 67 (A): CA 54.424 54.424 54.211 0.213 RESID 67 (A): CB 18.011 18.011 18.370 -0.359 RESID 67 (A): H 7.979 7.979 7.501 0.478 RESID 68 (S): N 112.669 112.669 114.155 -1.486 RESID 68 (S): HA 4.436 4.436 4.367 0.069 RESID 68 (S): C 174.555 174.555 175.188 -0.633 RESID 68 (S): CA 59.634 59.634 58.886 0.748 RESID 68 (S): CB 63.943 63.943 63.855 0.088 RESID 68 (S): H 7.674 7.674 7.697 -0.023 RESID 69 (G): N 109.146 109.146 109.001 0.145 RESID 69 (G): C 173.904 173.904 173.925 -0.021 RESID 69 (G): CA 45.231 45.231 44.683 0.548 RESID 69 (G): H 7.939 7.939 7.537 0.402 RESID 70 (V): N 119.926 119.926 119.377 0.549 RESID 70 (V): HA 3.910 3.910 4.210 -0.300 RESID 70 (V): C 174.997 174.997 175.751 -0.754 RESID 70 (V): CA 62.284 62.284 61.683 0.601 RESID 70 (V): CB 32.424 32.424 33.098 -0.674 RESID 70 (V): H 6.723 6.723 7.513 -0.790 RESID 71 (S): N 120.581 120.581 119.301 1.280 RESID 71 (S): HA 4.386 4.386 4.344 0.042 RESID 71 (S): C 175.559 175.559 175.450 0.109 RESID 71 (S): CA 58.441 58.441 58.288 0.153 RESID 71 (S): CB 64.632 64.632 64.434 0.198 RESID 71 (S): H 8.577 8.577 8.334 0.243 RESID 72 (S): N 117.898 117.898 117.310 0.588 RESID 72 (S): HA 4.083 4.083 4.120 -0.037 RESID 72 (S): C 176.255 176.255 176.295 -0.040 RESID 72 (S): CA 61.586 61.586 62.169 -0.584 RESID 72 (S): CB 62.622 62.622 63.323 -0.701 RESID 72 (S): H 8.889 8.889 8.662 0.227 RESID 73 (N): N 118.976 118.976 117.831 1.145 RESID 73 (N): HA 4.657 4.657 4.511 0.146 RESID 73 (N): C 176.506 176.506 177.253 -0.747 RESID 73 (N): CA 56.061 56.061 55.724 0.337 RESID 73 (N): CB 38.000 38.000 38.489 -0.489 RESID 73 (N): H 8.519 8.519 8.722 -0.203 RESID 74 (E): N 118.543 118.543 118.788 -0.245 RESID 74 (E): HA 4.110 4.110 4.035 0.075 RESID 74 (E): C 176.994 176.994 177.824 -0.830 RESID 74 (E): CA 58.026 58.026 58.030 -0.004 RESID 74 (E): CB 31.363 31.363 29.211 2.152 RESID 74 (E): H 7.768 7.768 8.526 -0.758 RESID 75 (A): N 121.901 121.901 123.781 -1.880 RESID 75 (A): HA 3.690 3.690 4.061 -0.371 RESID 75 (A): C 178.318 178.318 179.363 -1.045 RESID 75 (A): CA 55.228 55.228 55.143 0.085 RESID 75 (A): CB 18.641 18.641 18.168 0.473 RESID 75 (A): H 8.069 8.069 7.835 0.234 RESID 76 (L): N 117.360 117.360 119.733 -2.373 RESID 76 (L): HA 4.110 4.110 4.177 -0.067 RESID 76 (L): C 177.854 177.854 178.681 -0.827 RESID 76 (L): CA 58.014 58.014 57.654 0.360 RESID 76 (L): CB 40.768 40.768 42.069 -1.301 RESID 76 (L): H 8.121 8.121 7.404 0.717 RESID 77 (I): N 116.714 116.714 118.921 -2.207 RESID 77 (I): HA 3.452 3.452 3.610 -0.158 RESID 77 (I): C 176.883 176.883 178.056 -1.173 RESID 77 (I): CA 64.258 64.258 64.832 -0.574 RESID 77 (I): CB 36.742 36.742 36.756 -0.014 RESID 77 (I): H 7.607 7.607 7.617 -0.010 RESID 78 (Q): N 119.338 119.338 119.853 -0.515 RESID 78 (Q): HA 3.632 3.632 3.889 -0.257 RESID 78 (Q): C 177.521 177.521 178.045 -0.524 RESID 78 (Q): CA 60.320 60.320 59.016 1.304 RESID 78 (Q): CB 28.175 28.175 28.041 0.134 RESID 78 (Q): H 8.119 8.119 8.383 -0.264 RESID 79 (A): N 119.218 119.218 121.207 -1.989 RESID 79 (A): HA 3.872 3.872 4.049 -0.177 RESID 79 (A): C 179.311 179.311 179.938 -0.627 RESID 79 (A): CA 54.825 54.825 54.966 -0.141 RESID 79 (A): CB 17.819 17.819 18.492 -0.673 RESID 79 (A): H 8.639 8.639 7.503 1.136 RESID 80 (L): N 116.262 116.262 118.292 -2.030 RESID 80 (L): HA 3.899 3.899 3.998 -0.099 RESID 80 (L): C 178.914 178.914 179.063 -0.149 RESID 80 (L): CA 58.011 58.011 57.291 0.720 RESID 80 (L): CB 41.615 41.615 41.730 -0.115 RESID 80 (L): H 8.450 8.450 7.613 0.837 RESID 81 (L): N 118.995 118.995 120.132 -1.137 RESID 81 (L): HA 3.972 3.972 3.896 0.076 RESID 81 (L): C 180.127 180.127 179.462 0.665 RESID 81 (L): CA 57.983 57.983 58.379 -0.396 RESID 81 (L): CB 42.543 42.543 41.133 1.410 RESID 81 (L): H 8.151 8.151 8.521 -0.370 RESID 82 (E): N 124.890 124.890 119.474 5.416 RESID 82 (E): HA 3.633 3.633 4.163 -0.530 RESID 82 (E): C 178.505 178.505 179.302 -0.797 RESID 82 (E): CA 61.300 61.300 58.852 2.448 RESID 82 (E): CB 29.779 29.779 29.508 0.271 RESID 82 (E): H 8.659 8.659 7.923 0.736 RESID 83 (L): N 121.487 121.487 121.290 0.197 RESID 83 (L): HA 3.820 3.820 4.188 -0.368 RESID 83 (L): C 178.163 178.163 178.577 -0.414 RESID 83 (L): CA 58.155 58.155 57.638 0.517 RESID 83 (L): CB 41.634 41.634 41.612 0.022 RESID 83 (L): H 8.658 8.658 7.449 1.209 RESID 84 (L): N 118.904 118.904 118.962 -0.058 RESID 84 (L): HA 3.786 3.786 4.197 -0.411 RESID 84 (L): C 178.064 178.064 178.045 0.019 RESID 84 (L): CA 58.663 58.663 56.928 1.734 RESID 84 (L): CB 42.205 42.205 40.703 1.502 RESID 84 (L): H 8.803 8.803 8.393 0.410 RESID 85 (S): N 114.347 114.347 113.946 0.401 RESID 85 (S): HA 4.211 4.211 4.505 -0.294 RESID 85 (S): C 174.633 174.633 175.917 -1.284 RESID 85 (S): CA 62.957 62.957 59.215 3.742 RESID 85 (S): CB 62.947 62.947 64.388 -1.441 RESID 85 (S): H 7.879 7.879 7.470 0.409 RESID 86 (A): N 124.206 124.206 126.617 -2.411 RESID 86 (A): HA 3.770 3.770 4.093 -0.323 RESID 86 (A): C 178.538 178.538 179.234 -0.696 RESID 86 (A): CA 55.366 55.366 55.428 -0.062 RESID 86 (A): CB 17.344 17.344 18.613 -1.268 RESID 86 (A): H 8.199 8.199 7.674 0.525 RESID 87 (L): N 116.463 116.463 115.931 0.532 RESID 87 (L): HA 3.821 3.821 4.170 -0.349 RESID 87 (L): C 178.709 178.709 178.570 0.139 RESID 87 (L): CA 58.354 58.354 57.532 0.822 RESID 87 (L): CB 42.594 42.594 40.383 2.211 RESID 87 (L): H 8.140 8.140 7.496 0.644 RESID 88 (V): N 118.854 118.854 120.577 -1.723 RESID 88 (V): HA 3.403 3.403 3.647 -0.244 RESID 88 (V): C 177.766 177.766 177.952 -0.186 RESID 88 (V): CA 66.665 66.665 66.696 -0.031 RESID 88 (V): CB 31.447 31.447 31.288 0.159 RESID 88 (V): H 8.716 8.716 7.468 1.248 RESID 89 (H): N 121.227 121.227 119.312 1.915 RESID 89 (H): HA 4.039 4.039 4.127 -0.088 RESID 89 (H): C 178.880 178.880 177.445 1.435 RESID 89 (H): CA 61.322 61.322 59.654 1.667 RESID 89 (H): CB 31.748 31.748 30.319 1.429 RESID 89 (H): H 8.664 8.664 7.691 0.973 RESID 90 (V): N 118.094 118.094 117.189 0.905 RESID 90 (V): HA 3.567 3.567 3.880 -0.313 RESID 90 (V): C 177.733 177.733 177.329 0.404 RESID 90 (V): CA 66.830 66.830 65.581 1.249 RESID 90 (V): CB 31.600 31.600 31.134 0.466 RESID 90 (V): H 7.994 7.994 7.557 0.437 RESID 91 (L): N 119.672 119.672 120.089 -0.417 RESID 91 (L): HA 3.832 3.832 4.093 -0.261 RESID 91 (L): C 178.869 178.869 178.957 -0.088 RESID 91 (L): CA 57.758 57.758 57.473 0.285 RESID 91 (L): CB 41.939 41.939 40.059 1.881 RESID 91 (L): H 8.393 8.393 7.583 0.810 RESID 92 (S): N 113.554 113.554 113.038 0.516 RESID 92 (S): HA 4.297 4.297 4.079 0.218 RESID 92 (S): C 174.500 174.500 175.395 -0.895 RESID 92 (S): CA 61.410 61.410 60.328 1.082 RESID 92 (S): CB 63.254 63.254 62.948 0.306 RESID 92 (S): H 7.900 7.900 7.502 0.398 RESID 93 (S): N 115.055 115.055 115.448 -0.393 RESID 93 (S): HA 4.704 4.704 4.557 0.147 RESID 93 (S): C 173.044 173.044 173.884 -0.840 RESID 93 (S): CA 57.967 57.967 57.991 -0.024 RESID 93 (S): CB 64.574 64.574 64.163 0.411 RESID 93 (S): H 7.420 7.420 7.472 -0.052 RESID 94 (A): N 124.504 124.504 124.921 -0.417 RESID 94 (A): HA 4.629 4.629 4.171 0.458 RESID 94 (A): C 176.199 176.199 177.509 -1.310 RESID 94 (A): CA 51.469 51.469 53.333 -1.864 RESID 94 (A): CB 21.620 21.620 19.054 2.566 RESID 94 (A): H 7.476 7.476 7.276 0.200 RESID 95 (S): N 115.739 115.739 113.257 2.482 RESID 95 (S): HA 4.758 4.758 3.972 0.786 RESID 95 (S): C 174.136 174.136 174.458 -0.322 RESID 95 (S): CA 57.343 57.343 58.692 -1.349 RESID 95 (S): CB 63.303 63.303 61.022 2.281 RESID 95 (S): H 8.483 8.483 7.927 0.556 RESID 96 (I): N 128.288 128.288 121.357 6.931 RESID 96 (I): HA 3.993 3.993 4.138 -0.145 RESID 96 (I): C 175.868 175.868 175.357 0.511 RESID 96 (I): CA 61.362 61.362 62.201 -0.839 RESID 96 (I): CB 38.613 38.613 39.393 -0.780 RESID 96 (I): H 8.869 8.869 7.872 0.997 RESID 97 (G): N 115.495 115.495 113.929 1.566 RESID 97 (G): C 173.022 173.022 173.220 -0.198 RESID 97 (G): CA 44.870 44.870 43.921 0.949 RESID 97 (G): H 8.272 8.272 8.460 -0.188 RESID 98 (N): N 120.819 120.819 119.586 1.233 RESID 98 (N): HA 4.648 4.648 4.919 -0.271 RESID 98 (N): C 174.809 174.809 174.584 0.225 RESID 98 (N): CA 53.426 53.426 52.448 0.978 RESID 98 (N): CB 38.665 38.665 39.840 -1.175 RESID 98 (N): H 8.420 8.420 8.107 0.313 RESID 99 (V): N 122.960 122.960 124.156 -1.196 RESID 99 (V): HA 4.174 4.174 4.125 0.049 RESID 99 (V): C 174.500 174.500 176.559 -2.059 RESID 99 (V): CA 61.368 61.368 62.539 -1.171 RESID 99 (V): CB 33.406 33.406 32.511 0.895 RESID 99 (V): H 8.292 8.292 8.456 -0.164 RESID 100 (S): N 120.723 120.723 120.231 0.492 RESID 100 (S): HA 4.756 4.756 4.515 0.241 RESID 100 (S): C 174.235 174.235 174.452 -0.217 RESID 100 (S): CA 56.687 56.687 58.184 -1.497 RESID 100 (S): CB 64.904 64.904 63.556 1.348 RESID 100 (S): H 8.644 8.644 8.636 0.008 RESID 101 (S): N 117.236 117.236 115.904 1.332 RESID 101 (S): HA 4.130 4.130 4.563 -0.433 RESID 101 (S): CA 59.000 59.000 58.425 0.575 RESID 101 (S): CB 63.104 63.104 63.668 -0.564 RESID 102 (V): N 124.874 124.874 121.721 3.153 RESID 102 (V): HA 3.821 3.821 4.228 -0.407 RESID 102 (V): C 177.545 177.545 175.617 1.928 RESID 102 (V): CA 64.582 64.582 62.185 2.397 RESID 102 (V): CB 31.480 31.480 32.055 -0.575 RESID 102 (V): H 8.090 8.090 7.470 0.620 RESID 103 (G): N 114.589 114.589 115.229 -0.640 RESID 103 (G): C 176.387 176.387 175.809 0.578 RESID 103 (G): CA 45.686 45.686 44.991 0.695 RESID 103 (G): H 9.051 9.051 8.650 0.401 RESID 104 (V): N 121.976 121.976 121.522 0.454 RESID 104 (V): HA 3.348 3.348 3.661 -0.313 RESID 104 (V): C 176.045 176.045 176.948 -0.903 RESID 104 (V): CA 65.889 65.889 64.262 1.627 RESID 104 (V): CB 31.265 31.265 31.211 0.054 RESID 104 (V): H 7.753 7.753 8.222 -0.469 RESID 105 (D): N 117.868 117.868 119.147 -1.279 RESID 105 (D): HA 4.151 4.151 4.318 -0.167 RESID 105 (D): C 178.406 178.406 178.214 0.192 RESID 105 (D): CA 56.710 56.710 57.527 -0.817 RESID 105 (D): CB 38.652 38.652 40.780 -2.128 RESID 105 (D): H 8.719 8.719 8.667 0.052 RESID 106 (S): N 117.500 117.500 112.676 4.824 RESID 106 (S): HA 4.306 4.306 4.325 -0.019 RESID 106 (S): C 176.784 176.784 176.826 -0.042 RESID 106 (S): CA 61.523 61.523 61.016 0.507 RESID 106 (S): CB 62.480 62.480 63.068 -0.588 RESID 106 (S): H 7.685 7.685 7.700 -0.015 RESID 107 (T): N 121.741 121.741 120.045 1.696 RESID 107 (T): HA 4.373 4.373 4.085 0.288 RESID 107 (T): C 176.227 176.227 176.729 -0.502 RESID 107 (T): CA 66.648 66.648 65.734 0.914 RESID 107 (T): CB 66.884 66.884 68.681 -1.797 RESID 107 (T): H 8.024 8.024 7.469 0.555 RESID 108 (L): N 122.175 122.175 121.297 0.878 RESID 108 (L): HA 3.916 3.916 3.992 -0.076 RESID 108 (L): C 178.560 178.560 177.902 0.658 RESID 108 (L): CA 59.169 59.169 57.492 1.677 RESID 108 (L): CB 41.029 41.029 41.299 -0.270 RESID 108 (L): H 8.475 8.475 8.178 0.297 RESID 109 (N): N 116.499 116.499 117.813 -1.314 RESID 109 (N): HA 4.486 4.486 4.605 -0.119 RESID 109 (N): C 177.181 177.181 177.399 -0.218 RESID 109 (N): CA 56.499 56.499 55.932 0.567 RESID 109 (N): CB 38.985 38.985 38.569 0.416 RESID 109 (N): H 7.567 7.567 7.475 0.092 RESID 110 (V): N 121.382 121.382 119.743 1.639 RESID 110 (V): HA 3.877 3.877 3.734 0.143 RESID 110 (V): C 180.116 180.116 177.896 2.220 RESID 110 (V): CA 66.236 66.236 66.107 0.129 RESID 110 (V): CB 31.560 31.560 31.814 -0.254 RESID 110 (V): H 7.978 7.978 7.585 0.393 RESID 111 (V): N 123.748 123.748 119.972 3.776 RESID 111 (V): HA 3.358 3.358 3.892 -0.534 RESID 111 (V): C 177.424 177.424 177.297 0.127 RESID 111 (V): CA 68.182 68.182 64.202 3.980 RESID 111 (V): CB 31.106 31.106 31.886 -0.780 RESID 111 (V): H 8.228 8.228 7.647 0.581 RESID 112 (Q): N 120.331 120.331 118.568 1.763 RESID 112 (Q): HA 3.598 3.598 3.954 -0.356 RESID 112 (Q): C 178.329 178.329 178.247 0.082 RESID 112 (Q): CA 60.309 60.309 59.257 1.052 RESID 112 (Q): CB 30.141 30.141 28.371 1.770 RESID 112 (Q): H 8.719 8.719 7.709 1.010 RESID 113 (D): N 117.931 117.931 117.997 -0.066 RESID 113 (D): HA 4.350 4.350 4.520 -0.170 RESID 113 (D): C 178.406 178.406 177.659 0.747 RESID 113 (D): CA 57.029 57.029 56.449 0.580 RESID 113 (D): CB 41.294 41.294 41.104 0.190 RESID 113 (D): H 8.410 8.410 7.730 0.680 RESID 114 (S): N 113.798 113.798 114.198 -0.400 RESID 114 (S): HA 4.310 4.310 4.342 -0.032 RESID 114 (S): C 175.416 175.416 176.131 -0.715 RESID 114 (S): CA 61.981 61.981 60.973 1.008 RESID 114 (S): CB 63.618 63.618 63.899 -0.281 RESID 114 (S): H 7.973 7.973 7.528 0.445 RESID 115 (V): N 115.306 115.306 120.909 -5.603 RESID 115 (V): HA 4.207 4.207 4.474 -0.267 RESID 115 (V): C 177.325 177.325 177.170 0.155 RESID 115 (V): CA 63.264 63.264 62.438 0.826 RESID 115 (V): CB 32.367 32.367 32.242 0.125 RESID 115 (V): H 8.090 8.090 7.799 0.291 RESID 116 (G): N 107.952 107.952 109.523 -1.571 RESID 116 (G): C 175.129 175.129 175.075 0.054 RESID 116 (G): CA 47.830 47.830 47.626 0.204 RESID 116 (G): H 7.991 7.991 8.012 -0.021 RESID 117 (Q): N 116.191 116.191 118.214 -2.023 RESID 117 (Q): HA 4.053 4.053 4.050 0.003 RESID 117 (Q): C 176.056 176.056 176.402 -0.346 RESID 117 (Q): CA 57.056 57.056 57.401 -0.345 RESID 117 (Q): CB 28.492 28.492 27.631 0.861 RESID 117 (Q): H 7.721 7.721 8.215 -0.494 RESID 118 (Y): N 116.504 116.504 118.778 -2.274 RESID 118 (Y): HA 4.226 4.226 4.401 -0.175 RESID 118 (Y): C 174.919 174.919 177.545 -2.626 RESID 118 (Y): CA 58.651 58.651 59.546 -0.895 RESID 118 (Y): CB 38.991 38.991 39.474 -0.483 RESID 118 (Y): H 7.685 7.685 8.040 -0.355 RESID 119 (V): N 115.145 115.145 117.556 -2.411 RESID 119 (V): HA 4.194 4.194 4.003 0.191 RESID 119 (V): C 174.666 174.666 176.962 -2.296 RESID 119 (V): CA 61.962 61.962 64.090 -2.128 RESID 119 (V): CB 32.617 32.617 31.887 0.730 RESID 119 (V): H 7.132 7.132 7.859 -0.727 N HA C CA CB H RESID -2 (N): -4.183 ----- 0.688 0.256 ----- -0.501 RESID 2 (T): -5.892 -0.380 0.842 0.465 -0.165 -0.340 RESID 3 (S): 3.103 ----- 1.248 0.879 ----- -0.156 RESID 5 (G): 3.147 ----- 0.233 0.090 ----- -0.033 RESID 6 (Y): -0.545 -0.082 0.879 0.794 0.508 0.203 RESID 7 (G): -1.643 ----- 1.115 -0.212 ----- 0.243 RESID 8 (Y): -0.470 -0.399 0.117 1.449 -1.493 -0.334 RESID 9 (G): 1.453 ----- 0.929 1.030 ----- -0.251 RESID 10 (T): -1.552 -0.293 0.487 -0.086 0.891 0.073 RESID 11 (S): -2.353 -0.334 0.731 0.543 -1.233 -0.062 RESID 12 (A): 0.308 -0.203 1.444 0.623 -0.797 -0.058 RESID 13 (A): -3.236 -0.679 1.911 0.182 -0.334 -0.358 RESID 14 (A): -0.775 -0.348 2.546 0.659 -0.901 -0.021 RESID 15 (G): 0.027 ----- 1.363 -0.451 ----- -0.246 RESID 16 (A): 0.522 -0.581 2.950 1.019 -1.631 0.375 RESID 17 (G): 1.852 ----- 0.390 -0.837 ----- -0.100 RESID 18 (V): -1.794 -0.168 -0.038 0.416 0.843 -0.045 RESID 19 (A): 7.089 0.498 0.706 -1.253 1.783 0.316 RESID 20 (A): 2.254 -0.297 -0.053 1.923 1.116 0.297 RESID 21 (G): -6.734 ----- -0.569 -0.142 ----- 0.041 RESID 22 (S): -5.805 -0.196 1.960 1.197 1.131 -0.327 RESID 23 (Y): 1.984 0.117 0.785 0.592 -1.624 1.634 RESID 24 (A): -1.731 -0.700 1.855 2.913 -0.718 -0.417 RESID 25 (G): -2.551 ----- -0.149 0.637 ----- 0.340 RESID 26 (A): -2.454 -0.172 -2.758 -0.413 0.703 -0.981 RESID 27 (V): -2.610 -0.226 1.516 -0.153 0.684 -0.658 RESID 28 (N): 2.104 -0.145 1.384 0.707 0.287 0.390 RESID 29 (R): -0.673 -0.169 0.414 2.235 -0.267 0.492 RESID 30 (L): 0.484 -0.222 -3.572 -0.428 -0.986 -0.415 RESID 31 (S): -6.732 0.075 1.090 -0.847 1.772 -1.034 RESID 32 (S): 0.894 -0.374 0.626 0.583 1.756 -0.156 RESID 33 (A): 2.223 -0.064 1.537 0.138 -0.743 0.257 RESID 34 (E): -1.963 0.009 -0.282 1.268 -0.522 0.987 RESID 35 (A): 1.932 -0.320 -0.499 0.593 0.864 -0.233 RESID 36 (A): -0.918 -0.256 0.852 0.441 -1.063 -0.438 RESID 37 (S): 0.623 -0.034 0.986 -0.671 -0.640 0.521 RESID 38 (R): 2.013 -0.193 0.719 1.562 1.473 0.387 RESID 39 (V): 0.749 -0.452 1.354 2.402 0.249 -0.019 RESID 40 (S): -0.676 0.003 0.290 1.406 0.110 0.756 RESID 41 (S): -0.358 -0.131 -0.255 0.932 0.265 0.426 RESID 42 (N): -1.762 0.009 -2.012 0.927 1.978 -0.330 RESID 43 (I): -1.476 -0.117 -0.073 -0.351 0.149 -1.473 RESID 44 (A): 0.623 0.105 1.639 0.559 -0.612 0.307 RESID 45 (A): -0.720 -0.100 0.901 -0.003 0.050 0.329 RESID 46 (I): -0.457 -0.101 -0.060 -1.137 -0.203 -0.256 RESID 47 (A): 1.161 -0.186 0.164 0.970 0.190 0.075 RESID 48 (S): -4.490 -0.231 0.924 -0.036 -0.578 0.542 RESID 49 (G): 0.840 ----- -0.057 0.237 ----- 0.273 RESID 50 (G): 3.363 ----- 0.889 0.283 ----- 0.162 RESID 51 (A): 3.988 -0.716 0.947 2.865 -0.900 1.104 RESID 52 (S): -4.440 -0.040 -0.567 -0.326 0.021 -0.424 RESID 53 (A): -0.146 0.007 -1.341 -0.896 1.380 -0.482 RESID 54 (L): -3.215 -0.199 -1.474 0.140 0.124 -0.282 RESID 55 (P): ----- -0.167 ----- 1.573 0.009 ----- RESID 56 (S): -0.376 -0.227 0.230 0.171 -0.490 0.439 RESID 57 (V): -0.427 -0.310 -0.125 0.639 0.140 -0.189 RESID 58 (I): -1.118 -0.072 -2.616 -0.676 -0.325 0.569 RESID 59 (S): 0.019 -0.280 1.384 1.224 -0.100 -1.059 RESID 60 (N): 0.326 -0.250 0.799 0.765 0.489 0.758 RESID 61 (I): 0.887 -0.150 -0.530 1.526 0.987 0.548 RESID 62 (Y): 0.337 -0.392 -0.643 1.515 0.475 1.393 RESID 63 (S): -2.529 -0.227 0.259 0.805 0.023 0.394 RESID 64 (G): 2.501 ----- 0.363 1.407 ----- -0.050 RESID 65 (V): 4.914 -0.639 2.642 2.930 -0.366 1.390 RESID 66 (V): 2.474 0.149 2.222 1.046 1.042 0.651 RESID 67 (A): 2.931 0.016 -0.512 0.213 -0.359 0.478 RESID 68 (S): -1.486 0.069 -0.633 0.748 0.088 -0.023 RESID 69 (G): 0.145 ----- -0.021 0.548 ----- 0.402 RESID 70 (V): 0.549 -0.300 -0.754 0.601 -0.674 -0.790 RESID 71 (S): 1.280 0.042 0.109 0.153 0.198 0.243 RESID 72 (S): 0.588 -0.037 -0.040 -0.584 -0.701 0.227 RESID 73 (N): 1.145 0.146 -0.747 0.337 -0.489 -0.203 RESID 74 (E): -0.245 0.075 -0.830 -0.004 2.152 -0.758 RESID 75 (A): -1.880 -0.371 -1.045 0.085 0.473 0.234 RESID 76 (L): -2.373 -0.067 -0.827 0.360 -1.301 0.717 RESID 77 (I): -2.207 -0.158 -1.173 -0.574 -0.014 -0.010 RESID 78 (Q): -0.515 -0.257 -0.524 1.304 0.134 -0.264 RESID 79 (A): -1.989 -0.177 -0.627 -0.141 -0.673 1.136 RESID 80 (L): -2.030 -0.099 -0.149 0.720 -0.115 0.837 RESID 81 (L): -1.137 0.076 0.665 -0.396 1.410 -0.370 RESID 82 (E): 5.416 -0.530 -0.797 2.448 0.271 0.736 RESID 83 (L): 0.197 -0.368 -0.414 0.517 0.022 1.209 RESID 84 (L): -0.058 -0.411 0.019 1.734 1.502 0.410 RESID 85 (S): 0.401 -0.294 -1.284 3.742 -1.441 0.409 RESID 86 (A): -2.411 -0.323 -0.696 -0.062 -1.268 0.525 RESID 87 (L): 0.532 -0.349 0.139 0.822 2.211 0.644 RESID 88 (V): -1.723 -0.244 -0.186 -0.031 0.159 1.248 RESID 89 (H): 1.915 -0.088 1.435 1.667 1.429 0.973 RESID 90 (V): 0.905 -0.313 0.404 1.249 0.466 0.437 RESID 91 (L): -0.417 -0.261 -0.088 0.285 1.881 0.810 RESID 92 (S): 0.516 0.218 -0.895 1.082 0.306 0.398 RESID 93 (S): -0.393 0.147 -0.840 -0.024 0.411 -0.052 RESID 94 (A): -0.417 0.458 -1.310 -1.864 2.566 0.200 RESID 95 (S): 2.482 0.786 -0.322 -1.349 2.281 0.556 RESID 96 (I): 6.931 -0.145 0.511 -0.839 -0.780 0.997 RESID 97 (G): 1.566 ----- -0.198 0.949 ----- -0.188 RESID 98 (N): 1.233 -0.271 0.225 0.978 -1.175 0.313 RESID 99 (V): -1.196 0.049 -2.059 -1.171 0.895 -0.164 RESID 100 (S): 0.492 0.241 -0.217 -1.497 1.348 0.008 RESID 101 (S): 1.332 -0.433 ----- 0.575 -0.564 ----- RESID 102 (V): 3.153 -0.407 1.928 2.397 -0.575 0.620 RESID 103 (G): -0.640 ----- 0.578 0.695 ----- 0.401 RESID 104 (V): 0.454 -0.313 -0.903 1.627 0.054 -0.469 RESID 105 (D): -1.279 -0.167 0.192 -0.817 -2.128 0.052 RESID 106 (S): 4.824 -0.019 -0.042 0.507 -0.588 -0.015 RESID 107 (T): 1.696 0.288 -0.502 0.914 -1.797 0.555 RESID 108 (L): 0.878 -0.076 0.658 1.677 -0.270 0.297 RESID 109 (N): -1.314 -0.119 -0.218 0.567 0.416 0.092 RESID 110 (V): 1.639 0.143 2.220 0.129 -0.254 0.393 RESID 111 (V): 3.776 -0.534 0.127 3.980 -0.780 0.581 RESID 112 (Q): 1.763 -0.356 0.082 1.052 1.770 1.010 RESID 113 (D): -0.066 -0.170 0.747 0.580 0.190 0.680 RESID 114 (S): -0.400 -0.032 -0.715 1.008 -0.281 0.445 RESID 115 (V): -5.603 -0.267 0.155 0.826 0.125 0.291 RESID 116 (G): -1.571 ----- 0.054 0.204 ----- -0.021 RESID 117 (Q): -2.023 0.003 -0.346 -0.345 0.861 -0.494 RESID 118 (Y): -2.274 -0.175 -2.626 -0.895 -0.483 -0.355 RESID 119 (V): -2.411 0.191 -2.296 -2.128 0.730 -0.727 DATA CS_STAT_INFO N RMS: 2.479 ppm Count: 117 Average Difference: 0.102 +/- 2.487 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 130 Average Difference: 0.116 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 1.145 ppm Count: 116 Average Difference: -0.130 +/- 1.142 ppm DATA CS_STAT_INFO CA RMS: 1.179 ppm Count: 118 Average Difference: -0.535 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 0.991 ppm Count: 103 Average Difference: -0.125 +/- 0.988 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 116 Average Difference: -0.169 +/- 0.552 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID -4 (S): CB 63.876 63.876 64.329 -0.453 RESID -2 (N): N 118.808 118.808 123.933 -5.125 RESID -2 (N): C 175.184 175.184 174.182 1.002 RESID -2 (N): CA 53.399 53.399 52.672 0.726 RESID -2 (N): H 8.307 8.307 8.273 0.034 RESID 2 (T): N 116.876 116.876 122.612 -5.736 RESID 2 (T): HA 4.348 4.348 4.450 -0.102 RESID 2 (T): C 174.600 174.600 173.488 1.112 RESID 2 (T): CA 61.785 61.785 63.183 -1.398 RESID 2 (T): CB 69.800 69.800 68.073 1.726 RESID 2 (T): H 8.176 8.176 8.428 -0.252 RESID 3 (S): N 117.968 117.968 120.896 -2.928 RESID 3 (S): C 174.732 174.732 173.588 1.144 RESID 3 (S): CA 58.585 58.585 58.228 0.357 RESID 3 (S): H 8.248 8.248 8.099 0.149 RESID 5 (G): N 108.381 108.381 106.242 2.139 RESID 5 (G): C 173.728 173.728 172.983 0.745 RESID 5 (G): CA 45.215 45.215 44.860 0.355 RESID 5 (G): H 8.134 8.134 8.297 -0.163 RESID 6 (Y): N 120.011 120.011 120.439 -0.428 RESID 6 (Y): HA 4.464 4.464 4.809 -0.345 RESID 6 (Y): C 176.232 176.232 174.039 2.193 RESID 6 (Y): CA 58.175 58.175 57.137 1.038 RESID 6 (Y): CB 38.764 38.764 39.701 -0.937 RESID 6 (Y): H 8.096 8.096 8.161 -0.065 RESID 7 (G): N 110.530 110.530 108.690 1.840 RESID 7 (G): C 173.772 173.772 172.461 1.311 RESID 7 (G): CA 45.222 45.222 44.731 0.491 RESID 7 (G): H 8.283 8.283 8.392 -0.109 RESID 8 (Y): N 120.132 120.132 117.918 2.214 RESID 8 (Y): HA 4.483 4.483 5.099 -0.616 RESID 8 (Y): C 176.420 176.420 174.351 2.069 RESID 8 (Y): CA 58.334 58.334 55.977 2.357 RESID 8 (Y): CB 38.745 38.745 39.846 -1.101 RESID 8 (Y): H 7.987 7.987 7.960 0.027 RESID 9 (G): N 110.831 110.831 110.643 0.188 RESID 9 (G): C 174.335 174.335 173.215 1.120 RESID 9 (G): CA 45.449 45.449 44.876 0.573 RESID 9 (G): H 8.400 8.400 8.778 -0.378 RESID 10 (T): N 113.216 113.216 114.665 -1.449 RESID 10 (T): HA 4.366 4.366 4.656 -0.290 RESID 10 (T): C 174.721 174.721 174.106 0.615 RESID 10 (T): CA 61.829 61.829 62.133 -0.304 RESID 10 (T): CB 69.881 69.881 68.954 0.927 RESID 10 (T): H 8.012 8.012 8.053 -0.041 RESID 11 (S): N 117.904 117.904 120.265 -2.361 RESID 11 (S): HA 4.414 4.414 4.525 -0.111 RESID 11 (S): C 174.335 174.335 173.727 0.608 RESID 11 (S): CA 58.363 58.363 58.309 0.053 RESID 11 (S): CB 63.911 63.911 64.186 -0.275 RESID 11 (S): H 8.342 8.342 8.204 0.138 RESID 12 (A): N 126.003 126.003 127.123 -1.120 RESID 12 (A): HA 4.238 4.238 4.383 -0.145 RESID 12 (A): C 177.468 177.468 177.510 -0.042 RESID 12 (A): CA 52.772 52.772 52.092 0.680 RESID 12 (A): CB 19.088 19.088 19.302 -0.214 RESID 12 (A): H 8.274 8.274 8.166 0.108 RESID 13 (A): N 122.954 122.954 125.691 -2.737 RESID 13 (A): HA 4.225 4.225 4.493 -0.268 RESID 13 (A): C 178.207 178.207 176.055 2.152 RESID 13 (A): CA 52.579 52.579 51.827 0.752 RESID 13 (A): CB 19.291 19.291 20.110 -0.819 RESID 13 (A): H 8.121 8.121 8.435 -0.314 RESID 14 (A): N 123.733 123.733 121.787 1.946 RESID 14 (A): HA 4.257 4.257 5.539 -1.282 RESID 14 (A): C 178.227 178.227 176.794 1.433 RESID 14 (A): CA 52.749 52.749 50.817 1.932 RESID 14 (A): CB 19.276 19.276 21.215 -1.939 RESID 14 (A): H 8.262 8.262 8.069 0.193 RESID 15 (G): N 108.014 108.014 107.047 0.967 RESID 15 (G): C 173.849 173.849 172.498 1.351 RESID 15 (G): CA 45.311 45.311 45.906 -0.595 RESID 15 (G): H 8.239 8.239 8.281 -0.042 RESID 16 (A): N 123.529 123.529 122.739 0.790 RESID 16 (A): HA 4.298 4.298 4.775 -0.477 RESID 16 (A): C 178.108 178.108 177.261 0.847 RESID 16 (A): CA 52.711 52.711 50.770 1.940 RESID 16 (A): CB 19.316 19.316 21.676 -2.360 RESID 16 (A): H 8.102 8.102 7.932 0.170 RESID 17 (G): N 108.099 108.099 109.511 -1.412 RESID 17 (G): C 174.081 174.081 174.183 -0.102 RESID 17 (G): CA 45.235 45.235 45.526 -0.291 RESID 17 (G): H 8.356 8.356 8.893 -0.537 RESID 18 (V): N 119.220 119.220 122.153 -2.933 RESID 18 (V): HA 4.067 4.067 4.150 -0.083 RESID 18 (V): C 175.946 175.946 176.424 -0.478 RESID 18 (V): CA 62.283 62.283 61.522 0.762 RESID 18 (V): CB 32.764 32.764 33.089 -0.325 RESID 18 (V): H 7.899 7.899 7.656 0.243 RESID 19 (A): N 127.804 127.804 120.582 7.222 RESID 19 (A): HA 4.287 4.287 3.741 0.546 RESID 19 (A): C 177.303 177.303 176.474 0.829 RESID 19 (A): CA 52.460 52.460 53.388 -0.928 RESID 19 (A): CB 19.299 19.299 16.984 2.315 RESID 19 (A): H 8.377 8.377 8.707 -0.330 RESID 20 (A): N 123.602 123.602 121.237 2.365 RESID 20 (A): HA 4.279 4.279 4.578 -0.299 RESID 20 (A): C 178.086 178.086 177.460 0.626 RESID 20 (A): CA 52.752 52.752 52.612 0.140 RESID 20 (A): CB 19.315 19.315 20.215 -0.900 RESID 20 (A): H 8.261 8.261 8.378 -0.117 RESID 21 (G): N 108.033 108.033 103.759 4.274 RESID 21 (G): C 174.213 174.213 173.728 0.485 RESID 21 (G): CA 45.291 45.291 45.298 -0.007 RESID 21 (G): H 8.323 8.323 8.090 0.233 RESID 22 (S): N 115.596 115.596 115.196 0.400 RESID 22 (S): HA 4.369 4.369 4.437 -0.068 RESID 22 (S): C 175.328 175.328 172.597 2.731 RESID 22 (S): CA 58.686 58.686 57.559 1.127 RESID 22 (S): CB 63.915 63.915 64.120 -0.205 RESID 22 (S): H 8.118 8.118 8.082 0.036 RESID 23 (Y): N 121.490 121.490 120.184 1.306 RESID 23 (Y): HA 4.769 4.769 5.488 -0.719 RESID 23 (Y): C 175.890 175.890 175.512 0.378 RESID 23 (Y): CA 57.724 57.724 56.123 1.601 RESID 23 (Y): CB 37.863 37.863 37.747 0.116 RESID 23 (Y): H 8.620 8.620 7.338 1.282 RESID 24 (A): N 121.940 121.940 127.908 -5.968 RESID 24 (A): HA 3.881 3.881 4.675 -0.794 RESID 24 (A): C 179.366 179.366 177.634 1.732 RESID 24 (A): CA 55.393 55.393 51.963 3.430 RESID 24 (A): CB 18.540 18.540 20.763 -2.223 RESID 24 (A): H 8.127 8.127 9.001 -0.874 RESID 25 (G): N 106.527 106.527 109.234 -2.707 RESID 25 (G): C 175.074 175.074 175.317 -0.243 RESID 25 (G): CA 47.197 47.197 47.103 0.094 RESID 25 (G): H 8.647 8.647 8.590 0.057 RESID 26 (A): N 122.752 122.752 124.648 -1.896 RESID 26 (A): HA 4.027 4.027 4.304 -0.277 RESID 26 (A): C 177.490 177.490 179.175 -1.685 RESID 26 (A): CA 54.536 54.536 55.057 -0.521 RESID 26 (A): CB 18.976 18.976 18.405 0.571 RESID 26 (A): H 7.552 7.552 8.242 -0.690 RESID 27 (V): N 113.110 113.110 114.912 -1.802 RESID 27 (V): HA 3.461 3.461 3.673 -0.212 RESID 27 (V): C 179.366 179.366 178.080 1.286 RESID 27 (V): CA 65.563 65.563 65.040 0.523 RESID 27 (V): CB 32.095 32.095 31.531 0.564 RESID 27 (V): H 7.283 7.283 7.773 -0.490 RESID 28 (N): N 119.671 119.671 120.036 -0.365 RESID 28 (N): HA 4.355 4.355 4.424 -0.069 RESID 28 (N): C 177.667 177.667 177.719 -0.052 RESID 28 (N): CA 56.091 56.091 56.016 0.076 RESID 28 (N): CB 38.320 38.320 37.905 0.415 RESID 28 (N): H 8.374 8.374 8.549 -0.175 RESID 29 (R): N 116.957 116.957 120.068 -3.111 RESID 29 (R): HA 4.118 4.118 4.135 -0.017 RESID 29 (R): C 177.457 177.457 178.508 -1.051 RESID 29 (R): CA 58.695 58.695 57.784 0.911 RESID 29 (R): CB 30.137 30.137 29.748 0.388 RESID 29 (R): H 7.860 7.860 7.777 0.083 RESID 30 (L): N 121.060 121.060 120.469 0.591 RESID 30 (L): HA 3.954 3.954 4.076 -0.122 RESID 30 (L): C 174.975 174.975 177.657 -2.682 RESID 30 (L): CA 57.222 57.222 57.174 0.048 RESID 30 (L): CB 40.958 40.958 41.941 -0.983 RESID 30 (L): H 7.524 7.524 7.660 -0.136 RESID 31 (S): N 106.764 106.764 110.997 -4.233 RESID 31 (S): HA 4.523 4.523 4.469 0.054 RESID 31 (S): C 174.666 174.666 174.393 0.273 RESID 31 (S): CA 57.680 57.680 58.252 -0.572 RESID 31 (S): CB 63.290 63.290 63.020 0.270 RESID 31 (S): H 7.046 7.046 7.670 -0.624 RESID 32 (S): N 117.235 117.235 116.547 0.688 RESID 32 (S): HA 4.383 4.383 4.565 -0.182 RESID 32 (S): C 174.677 174.677 175.290 -0.613 RESID 32 (S): CA 58.027 58.027 57.304 0.723 RESID 32 (S): CB 66.069 66.069 64.686 1.383 RESID 32 (S): H 7.721 7.721 7.265 0.456 RESID 33 (A): N 126.048 126.048 125.066 0.982 RESID 33 (A): HA 4.098 4.098 4.112 -0.014 RESID 33 (A): C 180.822 180.822 179.494 1.328 RESID 33 (A): CA 54.741 54.741 54.579 0.162 RESID 33 (A): CB 18.029 18.029 18.763 -0.734 RESID 33 (A): H 8.980 8.980 8.761 0.219 RESID 34 (E): N 117.978 117.978 119.784 -1.806 RESID 34 (E): HA 3.935 3.935 3.876 0.059 RESID 34 (E): C 178.560 178.560 178.608 -0.048 RESID 34 (E): CA 60.374 60.374 59.142 1.232 RESID 34 (E): CB 28.813 28.813 29.325 -0.511 RESID 34 (E): H 8.993 8.993 7.710 1.283 RESID 35 (A): N 123.748 123.748 121.883 1.865 RESID 35 (A): HA 4.051 4.051 4.277 -0.226 RESID 35 (A): C 179.101 179.101 179.579 -0.478 RESID 35 (A): CA 55.419 55.419 54.970 0.449 RESID 35 (A): CB 19.284 19.284 18.307 0.977 RESID 35 (A): H 7.443 7.443 8.213 -0.770 RESID 36 (A): N 118.503 118.503 119.846 -1.343 RESID 36 (A): HA 3.755 3.755 3.953 -0.198 RESID 36 (A): C 180.745 180.745 179.860 0.885 RESID 36 (A): CA 55.541 55.541 55.018 0.523 RESID 36 (A): CB 17.026 17.026 18.118 -1.092 RESID 36 (A): H 7.484 7.484 7.815 -0.331 RESID 37 (S): N 114.688 114.688 113.445 1.243 RESID 37 (S): HA 4.170 4.170 4.244 -0.074 RESID 37 (S): C 177.214 177.214 176.806 0.408 RESID 37 (S): CA 61.628 61.628 61.145 0.483 RESID 37 (S): CB 62.653 62.653 63.156 -0.503 RESID 37 (S): H 8.178 8.178 7.803 0.375 RESID 38 (R): N 123.817 123.817 121.739 2.078 RESID 38 (R): HA 4.004 4.004 4.043 -0.039 RESID 38 (R): C 179.564 179.564 178.978 0.586 RESID 38 (R): CA 60.657 60.657 59.467 1.190 RESID 38 (R): CB 31.813 31.813 30.455 1.358 RESID 38 (R): H 7.882 7.882 8.392 -0.510 RESID 39 (V): N 120.446 120.446 119.538 0.908 RESID 39 (V): HA 3.329 3.329 3.675 -0.346 RESID 39 (V): C 178.505 178.505 177.379 1.126 RESID 39 (V): CA 68.194 68.194 66.820 1.374 RESID 39 (V): CB 31.570 31.570 31.716 -0.146 RESID 39 (V): H 8.543 8.543 8.470 0.073 RESID 40 (S): N 114.009 114.009 114.530 -0.521 RESID 40 (S): HA 4.080 4.080 3.976 0.104 RESID 40 (S): C 176.340 176.340 176.356 -0.016 RESID 40 (S): CA 62.940 62.940 61.547 1.393 RESID 40 (S): CB 62.953 62.953 62.740 0.213 RESID 40 (S): H 8.602 8.602 7.842 0.760 RESID 41 (S): N 114.648 114.648 114.100 0.548 RESID 41 (S): HA 4.333 4.333 4.391 -0.058 RESID 41 (S): C 174.390 174.390 175.730 -1.340 RESID 41 (S): CA 60.828 60.828 59.935 0.893 RESID 41 (S): CB 63.563 63.563 63.384 0.179 RESID 41 (S): H 8.003 8.003 7.839 0.164 RESID 42 (N): N 117.849 117.849 119.411 -1.562 RESID 42 (N): HA 4.964 4.964 4.699 0.265 RESID 42 (N): C 174.677 174.677 177.004 -2.327 RESID 42 (N): CA 55.363 55.363 54.976 0.387 RESID 42 (N): CB 42.266 42.266 39.988 2.278 RESID 42 (N): H 7.600 7.600 7.689 -0.089 RESID 43 (I): N 116.952 116.952 117.521 -0.569 RESID 43 (I): HA 3.671 3.671 3.821 -0.150 RESID 43 (I): C 176.773 176.773 176.840 -0.067 RESID 43 (I): CA 65.227 65.227 65.257 -0.030 RESID 43 (I): CB 37.410 37.410 37.249 0.161 RESID 43 (I): H 7.336 7.336 8.765 -1.429 RESID 44 (A): N 122.396 122.396 121.932 0.464 RESID 44 (A): HA 4.036 4.036 4.086 -0.050 RESID 44 (A): C 180.304 180.304 178.327 1.977 RESID 44 (A): CA 55.388 55.388 54.353 1.035 RESID 44 (A): CB 17.488 17.488 18.103 -0.615 RESID 44 (A): H 8.617 8.617 8.304 0.313 RESID 45 (A): N 120.804 120.804 120.833 -0.029 RESID 45 (A): HA 4.053 4.053 4.274 -0.221 RESID 45 (A): C 180.591 180.591 179.737 0.854 RESID 45 (A): CA 54.752 54.752 53.693 1.059 RESID 45 (A): CB 18.617 18.617 19.620 -1.003 RESID 45 (A): H 7.913 7.913 7.666 0.247 RESID 46 (I): N 117.637 117.637 120.185 -2.548 RESID 46 (I): HA 3.628 3.628 3.836 -0.208 RESID 46 (I): C 177.612 177.612 178.294 -0.682 RESID 46 (I): CA 63.279 63.279 64.688 -1.409 RESID 46 (I): CB 37.660 37.660 37.800 -0.140 RESID 46 (I): H 7.313 7.313 7.732 -0.419 RESID 47 (A): N 121.493 121.493 122.360 -0.867 RESID 47 (A): HA 3.944 3.944 4.202 -0.258 RESID 47 (A): C 178.538 178.538 178.410 0.128 RESID 47 (A): CA 55.387 55.387 54.532 0.855 RESID 47 (A): CB 18.979 18.979 18.356 0.623 RESID 47 (A): H 8.413 8.413 8.552 -0.139 RESID 48 (S): N 109.024 109.024 112.009 -2.985 RESID 48 (S): HA 4.352 4.352 4.608 -0.256 RESID 48 (S): C 176.056 176.056 174.847 1.209 RESID 48 (S): CA 59.977 59.977 58.301 1.676 RESID 48 (S): CB 63.838 63.838 63.984 -0.146 RESID 48 (S): H 8.030 8.030 7.692 0.338 RESID 49 (G): N 108.121 108.121 107.105 1.016 RESID 49 (G): C 174.820 174.820 174.382 0.438 RESID 49 (G): CA 45.193 45.193 45.611 -0.418 RESID 49 (G): H 8.048 8.048 7.617 0.431 RESID 50 (G): N 111.955 111.955 111.081 0.874 RESID 50 (G): C 174.975 174.975 174.862 0.113 RESID 50 (G): CA 46.182 46.182 46.211 -0.029 RESID 50 (G): H 8.409 8.409 7.816 0.593 RESID 51 (A): N 126.247 126.247 125.062 1.185 RESID 51 (A): HA 3.819 3.819 4.442 -0.623 RESID 51 (A): C 179.697 179.697 179.669 0.028 RESID 51 (A): CA 55.060 55.060 54.150 0.910 RESID 51 (A): CB 18.279 18.279 19.213 -0.934 RESID 51 (A): H 9.119 9.119 7.842 1.277 RESID 52 (S): N 111.975 111.975 115.193 -3.218 RESID 52 (S): HA 4.222 4.222 4.157 0.065 RESID 52 (S): C 174.983 174.983 175.264 -0.281 RESID 52 (S): CA 60.814 60.814 60.721 0.093 RESID 52 (S): CB 62.977 62.977 62.963 0.014 RESID 52 (S): H 8.231 8.231 8.781 -0.550 RESID 53 (A): N 122.484 122.484 123.594 -1.110 RESID 53 (A): HA 4.402 4.402 4.345 0.057 RESID 53 (A): C 177.391 177.391 179.581 -2.190 RESID 53 (A): CA 52.127 52.127 53.253 -1.126 RESID 53 (A): CB 19.946 19.946 18.452 1.494 RESID 53 (A): H 7.602 7.602 8.155 -0.553 RESID 54 (L): N 117.414 117.414 120.611 -3.197 RESID 54 (L): HA 3.879 3.879 4.074 -0.195 RESID 54 (L): C 174.434 174.434 175.781 -1.347 RESID 54 (L): CA 60.315 60.315 60.094 0.221 RESID 54 (L): CB 39.620 39.620 39.499 0.121 RESID 54 (L): H 7.408 7.408 7.550 -0.142 RESID 55 (P): HA 4.191 4.191 4.292 -0.101 RESID 55 (P): CA 66.934 66.934 65.352 1.582 RESID 55 (P): CB 31.050 31.050 31.046 0.004 RESID 56 (S): N 113.559 113.559 111.970 1.589 RESID 56 (S): HA 4.234 4.234 4.488 -0.254 RESID 56 (S): C 176.552 176.552 174.788 1.764 RESID 56 (S): CA 61.233 61.233 59.227 2.006 RESID 56 (S): CB 62.733 62.733 63.610 -0.877 RESID 56 (S): H 7.834 7.834 7.599 0.235 RESID 57 (V): N 123.292 123.292 118.839 4.453 RESID 57 (V): HA 3.743 3.743 4.200 -0.457 RESID 57 (V): C 178.042 178.042 176.042 2.000 RESID 57 (V): CA 66.460 66.460 63.337 3.123 RESID 57 (V): CB 31.768 31.768 33.834 -2.067 RESID 57 (V): H 8.263 8.263 7.626 0.637 RESID 58 (I): N 118.510 118.510 121.424 -2.914 RESID 58 (I): HA 3.684 3.684 3.658 0.026 RESID 58 (I): C 176.221 176.221 177.693 -1.472 RESID 58 (I): CA 65.082 65.082 66.587 -1.505 RESID 58 (I): CB 37.349 37.349 37.883 -0.534 RESID 58 (I): H 8.873 8.873 8.699 0.174 RESID 59 (S): N 114.238 114.238 113.766 0.472 RESID 59 (S): HA 4.305 4.305 4.528 -0.223 RESID 59 (S): C 177.534 177.534 176.119 1.415 RESID 59 (S): CA 61.586 61.586 60.703 0.883 RESID 59 (S): CB 62.951 62.951 63.066 -0.115 RESID 59 (S): H 7.388 7.388 8.626 -1.238 RESID 60 (N): N 120.810 120.810 120.571 0.239 RESID 60 (N): HA 4.360 4.360 4.670 -0.310 RESID 60 (N): C 178.616 178.616 177.820 0.796 RESID 60 (N): CA 56.715 56.715 55.834 0.881 RESID 60 (N): CB 38.996 38.996 38.470 0.526 RESID 60 (N): H 8.147 8.147 7.834 0.313 RESID 61 (I): N 121.116 121.116 121.546 -0.430 RESID 61 (I): HA 3.521 3.521 3.665 -0.144 RESID 61 (I): C 176.972 176.972 177.674 -0.702 RESID 61 (I): CA 66.562 66.562 65.640 0.922 RESID 61 (I): CB 39.006 39.006 38.129 0.877 RESID 61 (I): H 8.642 8.642 7.954 0.688 RESID 62 (Y): N 119.953 119.953 120.500 -0.547 RESID 62 (Y): HA 3.623 3.623 3.997 -0.374 RESID 62 (Y): C 176.828 176.828 177.406 -0.578 RESID 62 (Y): CA 63.083 63.083 62.103 0.980 RESID 62 (Y): CB 38.975 38.975 38.333 0.642 RESID 62 (Y): H 9.192 9.192 8.313 0.879 RESID 63 (S): N 111.464 111.464 115.267 -3.803 RESID 63 (S): HA 4.035 4.035 4.120 -0.085 RESID 63 (S): C 177.325 177.325 176.973 0.352 RESID 63 (S): CA 62.027 62.027 62.679 -0.652 RESID 63 (S): CB 62.565 62.565 62.804 -0.239 RESID 63 (S): H 8.320 8.320 7.950 0.370 RESID 64 (G): N 110.383 110.383 109.548 0.835 RESID 64 (G): C 175.581 175.581 175.598 -0.017 RESID 64 (G): CA 47.314 47.314 46.639 0.675 RESID 64 (G): H 7.724 7.724 7.594 0.130 RESID 65 (V): N 124.665 124.665 122.359 2.306 RESID 65 (V): HA 3.244 3.244 3.594 -0.350 RESID 65 (V): C 180.072 180.072 177.684 2.388 RESID 65 (V): CA 67.004 67.004 66.426 0.578 RESID 65 (V): CB 31.708 31.708 31.671 0.037 RESID 65 (V): H 8.584 8.584 7.661 0.923 RESID 66 (V): N 120.803 120.803 117.495 3.308 RESID 66 (V): HA 3.723 3.723 3.537 0.186 RESID 66 (V): C 179.829 179.829 177.350 2.479 RESID 66 (V): CA 66.215 66.215 65.320 0.894 RESID 66 (V): CB 31.755 31.755 31.373 0.382 RESID 66 (V): H 8.305 8.305 7.625 0.680 RESID 67 (A): N 123.266 123.266 120.464 2.802 RESID 67 (A): HA 4.164 4.164 4.187 -0.023 RESID 67 (A): C 178.560 178.560 178.274 0.286 RESID 67 (A): CA 54.424 54.424 53.904 0.520 RESID 67 (A): CB 18.011 18.011 18.378 -0.367 RESID 67 (A): H 7.979 7.979 7.644 0.335 RESID 68 (S): N 112.669 112.669 113.470 -0.801 RESID 68 (S): HA 4.436 4.436 4.345 0.091 RESID 68 (S): C 174.555 174.555 174.933 -0.378 RESID 68 (S): CA 59.634 59.634 58.691 0.943 RESID 68 (S): CB 63.943 63.943 63.972 -0.029 RESID 68 (S): H 7.674 7.674 7.465 0.209 RESID 69 (G): N 109.146 109.146 109.180 -0.034 RESID 69 (G): C 173.904 173.904 173.806 0.098 RESID 69 (G): CA 45.231 45.231 44.773 0.458 RESID 69 (G): H 7.939 7.939 7.495 0.444 RESID 70 (V): N 119.926 119.926 119.511 0.415 RESID 70 (V): HA 3.910 3.910 4.316 -0.406 RESID 70 (V): C 174.997 174.997 175.386 -0.389 RESID 70 (V): CA 62.284 62.284 60.679 1.605 RESID 70 (V): CB 32.424 32.424 33.687 -1.263 RESID 70 (V): H 6.723 6.723 7.479 -0.756 RESID 71 (S): N 120.581 120.581 120.547 0.034 RESID 71 (S): HA 4.386 4.386 4.402 -0.016 RESID 71 (S): C 175.559 175.559 175.116 0.443 RESID 71 (S): CA 58.441 58.441 58.544 -0.103 RESID 71 (S): CB 64.632 64.632 63.963 0.669 RESID 71 (S): H 8.577 8.577 8.430 0.147 RESID 72 (S): N 117.898 117.898 118.345 -0.447 RESID 72 (S): HA 4.083 4.083 3.996 0.087 RESID 72 (S): C 176.255 176.255 176.501 -0.246 RESID 72 (S): CA 61.586 61.586 61.932 -0.346 RESID 72 (S): CB 62.622 62.622 63.154 -0.532 RESID 72 (S): H 8.889 8.889 8.548 0.341 RESID 73 (N): N 118.976 118.976 118.377 0.599 RESID 73 (N): HA 4.657 4.657 4.408 0.249 RESID 73 (N): C 176.506 176.506 177.008 -0.502 RESID 73 (N): CA 56.061 56.061 55.177 0.884 RESID 73 (N): CB 38.000 38.000 38.193 -0.193 RESID 73 (N): H 8.519 8.519 8.641 -0.122 RESID 74 (E): N 118.543 118.543 118.038 0.505 RESID 74 (E): HA 4.110 4.110 4.100 0.010 RESID 74 (E): C 176.994 176.994 177.685 -0.691 RESID 74 (E): CA 58.026 58.026 57.989 0.037 RESID 74 (E): CB 31.363 31.363 29.322 2.041 RESID 74 (E): H 7.768 7.768 8.259 -0.491 RESID 75 (A): N 121.901 121.901 124.020 -2.119 RESID 75 (A): HA 3.690 3.690 4.022 -0.332 RESID 75 (A): C 178.318 178.318 179.353 -1.035 RESID 75 (A): CA 55.228 55.228 55.183 0.045 RESID 75 (A): CB 18.641 18.641 18.084 0.557 RESID 75 (A): H 8.069 8.069 8.189 -0.120 RESID 76 (L): N 117.360 117.360 119.697 -2.337 RESID 76 (L): HA 4.110 4.110 4.167 -0.057 RESID 76 (L): C 177.854 177.854 178.523 -0.669 RESID 76 (L): CA 58.014 58.014 57.789 0.225 RESID 76 (L): CB 40.768 40.768 41.975 -1.207 RESID 76 (L): H 8.121 8.121 7.397 0.724 RESID 77 (I): N 116.714 116.714 118.709 -1.995 RESID 77 (I): HA 3.452 3.452 3.601 -0.149 RESID 77 (I): C 176.883 176.883 178.216 -1.333 RESID 77 (I): CA 64.258 64.258 64.627 -0.369 RESID 77 (I): CB 36.742 36.742 36.783 -0.041 RESID 77 (I): H 7.607 7.607 7.259 0.348 RESID 78 (Q): N 119.338 119.338 119.588 -0.250 RESID 78 (Q): HA 3.632 3.632 3.872 -0.240 RESID 78 (Q): C 177.521 177.521 178.026 -0.505 RESID 78 (Q): CA 60.320 60.320 59.084 1.236 RESID 78 (Q): CB 28.175 28.175 28.136 0.039 RESID 78 (Q): H 8.119 8.119 8.608 -0.489 RESID 79 (A): N 119.218 119.218 122.418 -3.200 RESID 79 (A): HA 3.872 3.872 4.030 -0.159 RESID 79 (A): C 179.311 179.311 179.862 -0.551 RESID 79 (A): CA 54.825 54.825 55.158 -0.333 RESID 79 (A): CB 17.819 17.819 18.212 -0.393 RESID 79 (A): H 8.639 8.639 7.647 0.992 RESID 80 (L): N 116.262 116.262 118.798 -2.536 RESID 80 (L): HA 3.899 3.899 4.062 -0.163 RESID 80 (L): C 178.914 178.914 179.338 -0.424 RESID 80 (L): CA 58.011 58.011 57.400 0.612 RESID 80 (L): CB 41.615 41.615 40.677 0.938 RESID 80 (L): H 8.450 8.450 7.807 0.643 RESID 81 (L): N 118.995 118.995 119.606 -0.611 RESID 81 (L): HA 3.972 3.972 3.859 0.113 RESID 81 (L): C 180.127 180.127 179.275 0.852 RESID 81 (L): CA 57.983 57.983 58.667 -0.684 RESID 81 (L): CB 42.543 42.543 41.066 1.476 RESID 81 (L): H 8.151 8.151 8.392 -0.241 RESID 82 (E): N 124.890 124.890 119.680 5.210 RESID 82 (E): HA 3.633 3.633 4.048 -0.415 RESID 82 (E): C 178.505 178.505 179.502 -0.997 RESID 82 (E): CA 61.300 61.300 59.284 2.016 RESID 82 (E): CB 29.779 29.779 29.562 0.216 RESID 82 (E): H 8.659 8.659 8.013 0.646 RESID 83 (L): N 121.487 121.487 121.292 0.195 RESID 83 (L): HA 3.820 3.820 4.140 -0.320 RESID 83 (L): C 178.163 178.163 178.910 -0.747 RESID 83 (L): CA 58.155 58.155 57.838 0.317 RESID 83 (L): CB 41.634 41.634 41.442 0.192 RESID 83 (L): H 8.658 8.658 8.010 0.648 RESID 84 (L): N 118.904 118.904 117.528 1.376 RESID 84 (L): HA 3.786 3.786 4.144 -0.358 RESID 84 (L): C 178.064 178.064 178.854 -0.790 RESID 84 (L): CA 58.663 58.663 56.819 1.844 RESID 84 (L): CB 42.205 42.205 40.482 1.723 RESID 84 (L): H 8.803 8.803 8.681 0.121 RESID 85 (S): N 114.347 114.347 114.531 -0.184 RESID 85 (S): HA 4.211 4.211 4.512 -0.301 RESID 85 (S): C 174.633 174.633 175.415 -0.782 RESID 85 (S): CA 62.957 62.957 60.848 2.109 RESID 85 (S): CB 62.947 62.947 63.574 -0.627 RESID 85 (S): H 7.879 7.879 7.705 0.174 RESID 86 (A): N 124.206 124.206 125.670 -1.464 RESID 86 (A): HA 3.770 3.770 4.099 -0.329 RESID 86 (A): C 178.538 178.538 178.991 -0.453 RESID 86 (A): CA 55.366 55.366 55.315 0.051 RESID 86 (A): CB 17.344 17.344 18.422 -1.078 RESID 86 (A): H 8.199 8.199 7.585 0.614 RESID 87 (L): N 116.463 116.463 115.798 0.665 RESID 87 (L): HA 3.821 3.821 4.284 -0.463 RESID 87 (L): C 178.709 178.709 178.545 0.164 RESID 87 (L): CA 58.354 58.354 57.949 0.405 RESID 87 (L): CB 42.594 42.594 40.519 2.075 RESID 87 (L): H 8.140 8.140 7.673 0.467 RESID 88 (V): N 118.854 118.854 119.527 -0.673 RESID 88 (V): HA 3.403 3.403 3.708 -0.305 RESID 88 (V): C 177.766 177.766 177.069 0.697 RESID 88 (V): CA 66.665 66.665 65.238 1.427 RESID 88 (V): CB 31.447 31.447 31.410 0.038 RESID 88 (V): H 8.716 8.716 7.899 0.817 RESID 89 (H): N 121.227 121.227 119.962 1.265 RESID 89 (H): HA 4.039 4.039 4.316 -0.277 RESID 89 (H): C 178.880 178.880 177.523 1.357 RESID 89 (H): CA 61.322 61.322 60.134 1.188 RESID 89 (H): CB 31.748 31.748 30.278 1.470 RESID 89 (H): H 8.664 8.664 7.685 0.979 RESID 90 (V): N 118.094 118.094 116.818 1.276 RESID 90 (V): HA 3.567 3.567 3.861 -0.294 RESID 90 (V): C 177.733 177.733 177.598 0.135 RESID 90 (V): CA 66.830 66.830 65.200 1.630 RESID 90 (V): CB 31.600 31.600 31.772 -0.172 RESID 90 (V): H 7.994 7.994 7.569 0.425 RESID 91 (L): N 119.672 119.672 120.591 -0.919 RESID 91 (L): HA 3.832 3.832 4.014 -0.182 RESID 91 (L): C 178.869 178.869 178.922 -0.053 RESID 91 (L): CA 57.758 57.758 57.773 -0.015 RESID 91 (L): CB 41.939 41.939 40.322 1.617 RESID 91 (L): H 8.393 8.393 8.188 0.205 RESID 92 (S): N 113.554 113.554 113.070 0.484 RESID 92 (S): HA 4.297 4.297 4.180 0.117 RESID 92 (S): C 174.500 174.500 175.905 -1.405 RESID 92 (S): CA 61.410 61.410 61.054 0.355 RESID 92 (S): CB 63.254 63.254 62.984 0.270 RESID 92 (S): H 7.900 7.900 7.771 0.129 RESID 93 (S): N 115.055 115.055 115.191 -0.136 RESID 93 (S): HA 4.704 4.704 4.565 0.139 RESID 93 (S): C 173.044 173.044 175.438 -2.394 RESID 93 (S): CA 57.967 57.967 58.873 -0.906 RESID 93 (S): CB 64.574 64.574 63.623 0.951 RESID 93 (S): H 7.420 7.420 7.583 -0.163 RESID 94 (A): N 124.504 124.504 124.746 -0.242 RESID 94 (A): HA 4.629 4.629 4.316 0.313 RESID 94 (A): C 176.199 176.199 177.423 -1.224 RESID 94 (A): CA 51.469 51.469 53.661 -2.192 RESID 94 (A): CB 21.620 21.620 18.825 2.795 RESID 94 (A): H 7.476 7.476 7.496 -0.020 RESID 95 (S): N 115.739 115.739 111.647 4.092 RESID 95 (S): HA 4.758 4.758 4.204 0.554 RESID 95 (S): C 174.136 174.136 173.590 0.546 RESID 95 (S): CA 57.343 57.343 58.916 -1.573 RESID 95 (S): CB 63.303 63.303 60.788 2.515 RESID 95 (S): H 8.483 8.483 7.690 0.793 RESID 96 (I): N 128.288 128.288 119.768 8.520 RESID 96 (I): HA 3.993 3.993 4.000 -0.007 RESID 96 (I): C 175.868 175.868 175.475 0.393 RESID 96 (I): CA 61.362 61.362 62.558 -1.196 RESID 96 (I): CB 38.613 38.613 39.238 -0.625 RESID 96 (I): H 8.869 8.869 7.735 1.134 RESID 97 (G): N 115.495 115.495 112.888 2.607 RESID 97 (G): C 173.022 173.022 173.418 -0.396 RESID 97 (G): CA 44.870 44.870 43.476 1.394 RESID 97 (G): H 8.272 8.272 8.209 0.063 RESID 98 (N): N 120.819 120.819 119.437 1.382 RESID 98 (N): HA 4.648 4.648 4.738 -0.090 RESID 98 (N): C 174.809 174.809 175.385 -0.576 RESID 98 (N): CA 53.426 53.426 52.431 0.995 RESID 98 (N): CB 38.665 38.665 38.657 0.008 RESID 98 (N): H 8.420 8.420 8.508 -0.088 RESID 99 (V): N 122.960 122.960 127.179 -4.219 RESID 99 (V): HA 4.174 4.174 3.862 0.312 RESID 99 (V): C 174.500 174.500 176.429 -1.929 RESID 99 (V): CA 61.368 61.368 64.412 -3.044 RESID 99 (V): CB 33.406 33.406 32.287 1.119 RESID 99 (V): H 8.292 8.292 7.824 0.468 RESID 100 (S): N 120.723 120.723 122.835 -2.112 RESID 100 (S): HA 4.756 4.756 4.579 0.177 RESID 100 (S): C 174.235 174.235 175.255 -1.020 RESID 100 (S): CA 56.687 56.687 57.779 -1.091 RESID 100 (S): CB 64.904 64.904 63.471 1.433 RESID 100 (S): H 8.644 8.644 8.632 0.012 RESID 101 (S): N 117.236 117.236 122.638 -5.402 RESID 101 (S): HA 4.130 4.130 4.478 -0.348 RESID 101 (S): CA 59.000 59.000 58.508 0.492 RESID 101 (S): CB 63.104 63.104 62.710 0.394 RESID 102 (V): N 124.874 124.874 121.205 3.669 RESID 102 (V): HA 3.821 3.821 4.265 -0.444 RESID 102 (V): C 177.545 177.545 175.075 2.470 RESID 102 (V): CA 64.582 64.582 61.756 2.826 RESID 102 (V): CB 31.480 31.480 32.806 -1.326 RESID 102 (V): H 8.090 8.090 7.771 0.319 RESID 103 (G): N 114.589 114.589 114.961 -0.372 RESID 103 (G): C 176.387 176.387 175.418 0.969 RESID 103 (G): CA 45.686 45.686 44.984 0.702 RESID 103 (G): H 9.051 9.051 8.615 0.436 RESID 104 (V): N 121.976 121.976 121.098 0.878 RESID 104 (V): HA 3.348 3.348 3.576 -0.228 RESID 104 (V): C 176.045 176.045 176.740 -0.695 RESID 104 (V): CA 65.889 65.889 64.085 1.804 RESID 104 (V): CB 31.265 31.265 31.749 -0.484 RESID 104 (V): H 7.753 7.753 7.997 -0.244 RESID 105 (D): N 117.868 117.868 120.172 -2.304 RESID 105 (D): HA 4.151 4.151 4.314 -0.163 RESID 105 (D): C 178.406 178.406 177.377 1.029 RESID 105 (D): CA 56.710 56.710 57.046 -0.336 RESID 105 (D): CB 38.652 38.652 40.729 -2.077 RESID 105 (D): H 8.719 8.719 8.694 0.025 RESID 106 (S): N 117.500 117.500 111.358 6.142 RESID 106 (S): HA 4.306 4.306 4.580 -0.274 RESID 106 (S): C 176.784 176.784 175.371 1.413 RESID 106 (S): CA 61.523 61.523 59.492 2.031 RESID 106 (S): CB 62.480 62.480 63.436 -0.956 RESID 106 (S): H 7.685 7.685 7.776 -0.091 RESID 107 (T): N 121.741 121.741 117.496 4.245 RESID 107 (T): HA 4.373 4.373 4.460 -0.087 RESID 107 (T): C 176.227 176.227 175.615 0.612 RESID 107 (T): CA 66.648 66.648 64.280 2.368 RESID 107 (T): CB 66.884 66.884 69.939 -3.055 RESID 107 (T): H 8.024 8.024 7.870 0.154 RESID 108 (L): N 122.175 122.175 122.123 0.052 RESID 108 (L): HA 3.916 3.916 4.002 -0.086 RESID 108 (L): C 178.560 178.560 178.226 0.334 RESID 108 (L): CA 59.169 59.169 57.609 1.560 RESID 108 (L): CB 41.029 41.029 41.427 -0.398 RESID 108 (L): H 8.475 8.475 8.197 0.278 RESID 109 (N): N 116.499 116.499 117.252 -0.753 RESID 109 (N): HA 4.486 4.486 4.466 0.020 RESID 109 (N): C 177.181 177.181 177.175 0.006 RESID 109 (N): CA 56.499 56.499 55.982 0.517 RESID 109 (N): CB 38.985 38.985 38.462 0.523 RESID 109 (N): H 7.567 7.567 8.009 -0.442 RESID 110 (V): N 121.382 121.382 120.649 0.733 RESID 110 (V): HA 3.877 3.877 3.849 0.029 RESID 110 (V): C 180.116 180.116 177.247 2.869 RESID 110 (V): CA 66.236 66.236 65.133 1.103 RESID 110 (V): CB 31.560 31.560 31.550 0.010 RESID 110 (V): H 7.978 7.978 7.507 0.471 RESID 111 (V): N 123.748 123.748 120.395 3.353 RESID 111 (V): HA 3.358 3.358 3.623 -0.265 RESID 111 (V): C 177.424 177.424 176.747 0.677 RESID 111 (V): CA 68.182 68.182 66.160 2.022 RESID 111 (V): CB 31.106 31.106 31.472 -0.366 RESID 111 (V): H 8.228 8.228 7.486 0.742 RESID 112 (Q): N 120.331 120.331 118.247 2.084 RESID 112 (Q): HA 3.598 3.598 3.958 -0.360 RESID 112 (Q): C 178.329 178.329 178.206 0.123 RESID 112 (Q): CA 60.309 60.309 59.440 0.869 RESID 112 (Q): CB 30.141 30.141 28.028 2.113 RESID 112 (Q): H 8.719 8.719 7.872 0.847 RESID 113 (D): N 117.931 117.931 118.238 -0.307 RESID 113 (D): HA 4.350 4.350 4.448 -0.098 RESID 113 (D): C 178.406 178.406 177.919 0.487 RESID 113 (D): CA 57.029 57.029 56.678 0.351 RESID 113 (D): CB 41.294 41.294 40.653 0.641 RESID 113 (D): H 8.410 8.410 7.876 0.534 RESID 114 (S): N 113.798 113.798 115.399 -1.601 RESID 114 (S): HA 4.310 4.310 4.348 -0.038 RESID 114 (S): C 175.416 175.416 176.258 -0.842 RESID 114 (S): CA 61.981 61.981 61.220 0.761 RESID 114 (S): CB 63.618 63.618 63.684 -0.066 RESID 114 (S): H 7.973 7.973 7.628 0.345 RESID 115 (V): N 115.306 115.306 120.173 -4.867 RESID 115 (V): HA 4.207 4.207 4.346 -0.139 RESID 115 (V): C 177.325 177.325 177.102 0.223 RESID 115 (V): CA 63.264 63.264 61.824 1.440 RESID 115 (V): CB 32.367 32.367 32.321 0.046 RESID 115 (V): H 8.090 8.090 7.753 0.337 RESID 116 (G): N 107.952 107.952 109.152 -1.200 RESID 116 (G): C 175.129 175.129 174.803 0.326 RESID 116 (G): CA 47.830 47.830 47.520 0.310 RESID 116 (G): H 7.991 7.991 8.030 -0.039 RESID 117 (Q): N 116.191 116.191 118.220 -2.029 RESID 117 (Q): HA 4.053 4.053 3.992 0.061 RESID 117 (Q): C 176.056 176.056 176.110 -0.054 RESID 117 (Q): CA 57.056 57.056 57.135 -0.079 RESID 117 (Q): CB 28.492 28.492 27.657 0.835 RESID 117 (Q): H 7.721 7.721 7.945 -0.224 RESID 118 (Y): N 116.504 116.504 118.505 -2.001 RESID 118 (Y): HA 4.226 4.226 4.410 -0.184 RESID 118 (Y): C 174.919 174.919 177.234 -2.315 RESID 118 (Y): CA 58.651 58.651 59.224 -0.572 RESID 118 (Y): CB 38.991 38.991 39.408 -0.417 RESID 118 (Y): H 7.685 7.685 7.981 -0.296 RESID 119 (V): N 115.145 115.145 118.267 -3.122 RESID 119 (V): HA 4.194 4.194 4.059 0.135 RESID 119 (V): C 174.666 174.666 177.259 -2.593 RESID 119 (V): CA 61.962 61.962 63.703 -1.741 RESID 119 (V): CB 32.617 32.617 31.828 0.790 RESID 119 (V): H 7.132 7.132 7.725 -0.593 N HA C CA CB H RESID -2 (N): -5.125 ----- 1.002 0.726 ----- 0.034 RESID 2 (T): -5.736 -0.102 1.112 -1.398 1.726 -0.252 RESID 3 (S): -2.928 ----- 1.144 0.357 ----- 0.149 RESID 5 (G): 2.139 ----- 0.745 0.355 ----- -0.163 RESID 6 (Y): -0.428 -0.345 2.193 1.038 -0.937 -0.065 RESID 7 (G): 1.840 ----- 1.311 0.491 ----- -0.109 RESID 8 (Y): 2.214 -0.616 2.069 2.357 -1.101 0.027 RESID 9 (G): 0.188 ----- 1.120 0.573 ----- -0.378 RESID 10 (T): -1.449 -0.290 0.615 -0.304 0.927 -0.041 RESID 11 (S): -2.361 -0.111 0.608 0.053 -0.275 0.138 RESID 12 (A): -1.120 -0.145 -0.042 0.680 -0.214 0.108 RESID 13 (A): -2.737 -0.268 2.152 0.752 -0.819 -0.314 RESID 14 (A): 1.946 -1.282 1.433 1.932 -1.939 0.193 RESID 15 (G): 0.967 ----- 1.351 -0.595 ----- -0.042 RESID 16 (A): 0.790 -0.477 0.847 1.940 -2.360 0.170 RESID 17 (G): -1.412 ----- -0.102 -0.291 ----- -0.537 RESID 18 (V): -2.933 -0.083 -0.478 0.762 -0.325 0.243 RESID 19 (A): 7.222 0.546 0.829 -0.928 2.315 -0.330 RESID 20 (A): 2.365 -0.299 0.626 0.140 -0.900 -0.117 RESID 21 (G): 4.274 ----- 0.485 -0.007 ----- 0.233 RESID 22 (S): 0.400 -0.068 2.731 1.127 -0.205 0.036 RESID 23 (Y): 1.306 -0.719 0.378 1.601 0.116 1.282 RESID 24 (A): -5.968 -0.794 1.732 3.430 -2.223 -0.874 RESID 25 (G): -2.707 ----- -0.243 0.094 ----- 0.057 RESID 26 (A): -1.896 -0.277 -1.685 -0.521 0.571 -0.690 RESID 27 (V): -1.802 -0.212 1.286 0.523 0.564 -0.490 RESID 28 (N): -0.365 -0.069 -0.052 0.076 0.415 -0.175 RESID 29 (R): -3.111 -0.017 -1.051 0.911 0.388 0.083 RESID 30 (L): 0.591 -0.122 -2.682 0.048 -0.983 -0.136 RESID 31 (S): -4.233 0.054 0.273 -0.572 0.270 -0.624 RESID 32 (S): 0.688 -0.182 -0.613 0.723 1.383 0.456 RESID 33 (A): 0.982 -0.014 1.328 0.162 -0.734 0.219 RESID 34 (E): -1.806 0.059 -0.048 1.232 -0.511 1.283 RESID 35 (A): 1.865 -0.226 -0.478 0.449 0.977 -0.770 RESID 36 (A): -1.343 -0.198 0.885 0.523 -1.092 -0.331 RESID 37 (S): 1.243 -0.074 0.408 0.483 -0.503 0.375 RESID 38 (R): 2.078 -0.039 0.586 1.190 1.358 -0.510 RESID 39 (V): 0.908 -0.346 1.126 1.374 -0.146 0.073 RESID 40 (S): -0.521 0.104 -0.016 1.393 0.213 0.760 RESID 41 (S): 0.548 -0.058 -1.340 0.893 0.179 0.164 RESID 42 (N): -1.562 0.265 -2.327 0.387 2.278 -0.089 RESID 43 (I): -0.569 -0.150 -0.067 -0.030 0.161 -1.429 RESID 44 (A): 0.464 -0.050 1.977 1.035 -0.615 0.313 RESID 45 (A): -0.029 -0.221 0.854 1.059 -1.003 0.247 RESID 46 (I): -2.548 -0.208 -0.682 -1.409 -0.140 -0.419 RESID 47 (A): -0.867 -0.258 0.128 0.855 0.623 -0.139 RESID 48 (S): -2.985 -0.256 1.209 1.676 -0.146 0.338 RESID 49 (G): 1.016 ----- 0.438 -0.418 ----- 0.431 RESID 50 (G): 0.874 ----- 0.113 -0.029 ----- 0.593 RESID 51 (A): 1.185 -0.623 0.028 0.910 -0.934 1.277 RESID 52 (S): -3.218 0.065 -0.281 0.093 0.014 -0.550 RESID 53 (A): -1.110 0.057 -2.190 -1.126 1.494 -0.553 RESID 54 (L): -3.197 -0.195 -1.347 0.221 0.121 -0.142 RESID 55 (P): ----- -0.101 ----- 1.582 0.004 ----- RESID 56 (S): 1.589 -0.254 1.764 2.006 -0.877 0.235 RESID 57 (V): 4.453 -0.457 2.000 3.123 -2.067 0.637 RESID 58 (I): -2.914 0.026 -1.472 -1.505 -0.534 0.174 RESID 59 (S): 0.472 -0.223 1.415 0.883 -0.115 -1.238 RESID 60 (N): 0.239 -0.310 0.796 0.881 0.526 0.313 RESID 61 (I): -0.430 -0.144 -0.702 0.922 0.877 0.688 RESID 62 (Y): -0.547 -0.374 -0.578 0.980 0.642 0.879 RESID 63 (S): -3.803 -0.085 0.352 -0.652 -0.239 0.370 RESID 64 (G): 0.835 ----- -0.017 0.675 ----- 0.130 RESID 65 (V): 2.306 -0.350 2.388 0.578 0.037 0.923 RESID 66 (V): 3.308 0.186 2.479 0.894 0.382 0.680 RESID 67 (A): 2.802 -0.023 0.286 0.520 -0.367 0.335 RESID 68 (S): -0.801 0.091 -0.378 0.943 -0.029 0.209 RESID 69 (G): -0.034 ----- 0.098 0.458 ----- 0.444 RESID 70 (V): 0.415 -0.406 -0.389 1.605 -1.263 -0.756 RESID 71 (S): 0.034 -0.016 0.443 -0.103 0.669 0.147 RESID 72 (S): -0.447 0.087 -0.246 -0.346 -0.532 0.341 RESID 73 (N): 0.599 0.249 -0.502 0.884 -0.193 -0.122 RESID 74 (E): 0.505 0.010 -0.691 0.037 2.041 -0.491 RESID 75 (A): -2.119 -0.332 -1.035 0.045 0.557 -0.120 RESID 76 (L): -2.337 -0.057 -0.669 0.225 -1.207 0.724 RESID 77 (I): -1.995 -0.149 -1.333 -0.369 -0.041 0.348 RESID 78 (Q): -0.250 -0.240 -0.505 1.236 0.039 -0.489 RESID 79 (A): -3.200 -0.159 -0.551 -0.333 -0.393 0.992 RESID 80 (L): -2.536 -0.163 -0.424 0.612 0.938 0.643 RESID 81 (L): -0.611 0.113 0.852 -0.684 1.476 -0.241 RESID 82 (E): 5.210 -0.415 -0.997 2.016 0.216 0.646 RESID 83 (L): 0.195 -0.320 -0.747 0.317 0.192 0.648 RESID 84 (L): 1.376 -0.358 -0.790 1.844 1.723 0.121 RESID 85 (S): -0.184 -0.301 -0.782 2.109 -0.627 0.174 RESID 86 (A): -1.464 -0.329 -0.453 0.051 -1.078 0.614 RESID 87 (L): 0.665 -0.463 0.164 0.405 2.075 0.467 RESID 88 (V): -0.673 -0.305 0.697 1.427 0.038 0.817 RESID 89 (H): 1.265 -0.277 1.357 1.188 1.470 0.979 RESID 90 (V): 1.276 -0.294 0.135 1.630 -0.172 0.425 RESID 91 (L): -0.919 -0.182 -0.053 -0.015 1.617 0.205 RESID 92 (S): 0.484 0.117 -1.405 0.355 0.270 0.129 RESID 93 (S): -0.136 0.139 -2.394 -0.906 0.951 -0.163 RESID 94 (A): -0.242 0.313 -1.224 -2.192 2.795 -0.020 RESID 95 (S): 4.092 0.554 0.546 -1.573 2.515 0.793 RESID 96 (I): 8.520 -0.007 0.393 -1.196 -0.625 1.134 RESID 97 (G): 2.607 ----- -0.396 1.394 ----- 0.063 RESID 98 (N): 1.382 -0.090 -0.576 0.995 0.008 -0.088 RESID 99 (V): -4.219 0.312 -1.929 -3.044 1.119 0.468 RESID 100 (S): -2.112 0.177 -1.020 -1.091 1.433 0.012 RESID 101 (S): -5.402 -0.348 ----- 0.492 0.394 ----- RESID 102 (V): 3.669 -0.444 2.470 2.826 -1.326 0.319 RESID 103 (G): -0.372 ----- 0.969 0.702 ----- 0.436 RESID 104 (V): 0.878 -0.228 -0.695 1.804 -0.484 -0.244 RESID 105 (D): -2.304 -0.163 1.029 -0.336 -2.077 0.025 RESID 106 (S): 6.142 -0.274 1.413 2.031 -0.956 -0.091 RESID 107 (T): 4.245 -0.087 0.612 2.368 -3.055 0.154 RESID 108 (L): 0.052 -0.086 0.334 1.560 -0.398 0.278 RESID 109 (N): -0.753 0.020 0.006 0.517 0.523 -0.442 RESID 110 (V): 0.733 0.029 2.869 1.103 0.010 0.471 RESID 111 (V): 3.353 -0.265 0.677 2.022 -0.366 0.742 RESID 112 (Q): 2.084 -0.360 0.123 0.869 2.113 0.847 RESID 113 (D): -0.307 -0.098 0.487 0.351 0.641 0.534 RESID 114 (S): -1.601 -0.038 -0.842 0.761 -0.066 0.345 RESID 115 (V): -4.867 -0.139 0.223 1.440 0.046 0.337 RESID 116 (G): -1.200 ----- 0.326 0.310 ----- -0.039 RESID 117 (Q): -2.029 0.061 -0.054 -0.079 0.835 -0.224 RESID 118 (Y): -2.001 -0.184 -2.315 -0.572 -0.417 -0.296 RESID 119 (V): -3.122 0.135 -2.593 -1.741 0.790 -0.593 DATA CS_STAT_INFO N RMS: 2.545 ppm Count: 117 Average Difference: 0.155 +/- 2.551 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 130 Average Difference: 0.120 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 1.178 ppm Count: 116 Average Difference: -0.158 +/- 1.172 ppm DATA CS_STAT_INFO CA RMS: 1.187 ppm Count: 118 Average Difference: -0.527 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 1.086 ppm Count: 103 Average Difference: -0.078 +/- 1.089 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 116 Average Difference: -0.127 +/- 0.500 ppm