For BMRB entry 25778: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.088 117.088 117.059 0.029 RESID 2 (T): HA 4.647 4.647 4.510 0.137 RESID 2 (T): CA 60.100 60.100 60.740 -0.640 RESID 2 (T): CB 69.896 69.896 69.067 0.829 RESID 2 (T): H 8.589 8.589 7.849 0.740 RESID 3 (P): HA 4.491 4.491 4.674 -0.183 RESID 3 (P): C 176.612 176.612 175.207 1.405 RESID 3 (P): CA 63.242 63.242 62.779 0.463 RESID 3 (P): CB 32.265 32.265 32.549 -0.284 RESID 4 (S): N 115.809 115.809 114.627 1.182 RESID 4 (S): HA 4.462 4.462 4.553 -0.091 RESID 4 (S): C 174.858 174.858 174.741 0.117 RESID 4 (S): CA 58.094 58.094 57.329 0.765 RESID 4 (S): CB 64.309 64.309 65.113 -0.804 RESID 4 (S): H 8.221 8.221 8.085 0.136 RESID 5 (A): N 125.967 125.967 124.674 1.293 RESID 5 (A): HA 4.222 4.222 4.051 0.171 RESID 5 (A): C 178.703 178.703 179.131 -0.428 RESID 5 (A): CA 53.717 53.717 54.816 -1.099 RESID 5 (A): CB 18.682 18.682 18.329 0.353 RESID 5 (A): H 8.586 8.586 8.689 -0.103 RESID 6 (D): N 118.445 118.445 117.394 1.051 RESID 6 (D): HA 4.389 4.389 4.374 0.015 RESID 6 (D): C 177.831 177.831 178.526 -0.695 RESID 6 (D): CA 55.739 55.739 56.722 -0.983 RESID 6 (D): CB 40.830 40.830 40.478 0.352 RESID 6 (D): H 8.241 8.241 8.495 -0.254 RESID 7 (Q): N 117.860 117.860 116.933 0.927 RESID 7 (Q): HA 4.212 4.212 4.171 0.041 RESID 7 (Q): C 176.776 176.776 177.405 -0.629 RESID 7 (Q): CA 58.131 58.131 57.881 0.250 RESID 7 (Q): CB 29.842 29.842 29.373 0.469 RESID 7 (Q): H 8.210 8.210 8.227 -0.017 RESID 8 (V): N 108.579 108.579 112.035 -3.456 RESID 8 (V): HA 4.378 4.378 4.222 0.156 RESID 8 (V): C 174.825 174.825 175.819 -0.994 RESID 8 (V): CA 59.994 59.994 61.009 -1.015 RESID 8 (V): CB 30.694 30.694 30.979 -0.285 RESID 8 (V): H 7.275 7.275 7.350 -0.075 RESID 9 (R): N 121.186 121.186 121.264 -0.078 RESID 9 (R): HA 4.185 4.185 4.394 -0.208 RESID 9 (R): C 176.196 176.196 174.949 1.247 RESID 9 (R): CA 57.023 57.023 55.883 1.140 RESID 9 (R): CB 31.469 31.469 31.619 -0.150 RESID 9 (R): H 7.196 7.196 7.373 -0.177 RESID 10 (Y): N 119.087 119.087 114.649 4.438 RESID 10 (Y): HA 5.083 5.083 5.128 -0.045 RESID 10 (Y): C 173.055 173.055 174.058 -1.003 RESID 10 (Y): CA 54.637 54.637 55.685 -1.048 RESID 10 (Y): CB 41.175 41.175 41.578 -0.403 RESID 10 (Y): H 7.599 7.599 7.913 -0.314 RESID 11 (N): N 118.812 118.812 118.490 0.322 RESID 11 (N): HA 4.760 4.760 4.574 0.186 RESID 11 (N): C 174.212 174.212 173.915 0.297 RESID 11 (N): CB 39.171 39.171 40.704 -1.533 RESID 11 (N): H 8.605 8.605 8.605 -0.000 RESID 12 (Y): N 130.156 130.156 121.421 8.735 RESID 12 (Y): HA 4.892 4.892 4.678 0.214 RESID 12 (Y): C 173.280 173.280 176.550 -3.270 RESID 12 (Y): CA 57.951 57.951 59.073 -1.122 RESID 12 (Y): CB 38.465 38.465 38.356 0.109 RESID 12 (Y): H 9.064 9.064 8.457 0.607 RESID 13 (T): N 122.015 122.015 116.963 5.052 RESID 13 (T): HA 4.554 4.554 4.656 -0.102 RESID 13 (T): C 172.136 172.136 172.913 -0.777 RESID 13 (T): CA 60.106 60.106 59.671 0.435 RESID 13 (T): CB 70.333 70.333 71.570 -1.237 RESID 13 (T): H 7.546 7.546 8.486 -0.940 RESID 14 (E): N 122.711 122.711 120.202 2.509 RESID 14 (E): HA 3.777 3.777 4.072 -0.295 RESID 14 (E): C 177.329 177.329 175.625 1.704 RESID 14 (E): CA 57.385 57.385 55.626 1.759 RESID 14 (E): CB 30.200 30.200 30.820 -0.620 RESID 14 (E): H 8.347 8.347 8.344 0.003 RESID 15 (L): N 124.320 124.320 124.064 0.256 RESID 15 (L): HA 4.465 4.465 4.761 -0.296 RESID 15 (L): CA 53.561 53.561 51.968 1.593 RESID 15 (L): CB 40.371 40.371 42.675 -2.304 RESID 15 (L): H 9.075 9.075 8.744 0.331 RESID 16 (P): HA 4.256 4.256 4.343 -0.087 RESID 16 (P): C 176.513 176.513 176.855 -0.342 RESID 16 (P): CA 65.263 65.263 64.779 0.484 RESID 16 (P): CB 31.678 31.678 31.714 -0.036 RESID 17 (N): N 112.004 112.004 115.026 -3.022 RESID 17 (N): HA 4.544 4.544 4.592 -0.048 RESID 17 (N): C 176.680 176.680 176.127 0.553 RESID 17 (N): CA 52.734 52.734 52.643 0.091 RESID 17 (N): CB 37.357 37.357 37.578 -0.221 RESID 17 (N): H 7.424 7.424 8.038 -0.614 RESID 18 (G): N 108.662 108.662 106.476 2.186 RESID 18 (G): C 174.170 174.170 174.513 -0.343 RESID 18 (G): CA 45.189 45.189 45.100 0.089 RESID 18 (G): H 8.209 8.209 7.756 0.453 RESID 19 (E): N 119.752 119.752 120.886 -1.134 RESID 19 (E): HA 4.478 4.478 4.605 -0.127 RESID 19 (E): C 176.133 176.133 175.914 0.219 RESID 19 (E): CA 55.160 55.160 53.852 1.308 RESID 19 (E): CB 31.300 31.300 30.551 0.749 RESID 19 (E): H 7.613 7.613 8.176 -0.563 RESID 20 (Y): N 120.277 120.277 117.872 2.405 RESID 20 (Y): HA 4.203 4.203 4.523 -0.320 RESID 20 (Y): C 176.660 176.660 174.719 1.941 RESID 20 (Y): CA 61.120 61.120 60.564 0.556 RESID 20 (Y): CB 39.115 39.115 40.679 -1.564 RESID 20 (Y): H 8.691 8.691 8.673 0.018 RESID 21 (C): N 115.649 115.649 112.757 2.892 RESID 21 (C): HA 4.441 4.441 4.574 -0.133 RESID 21 (C): C 171.918 171.918 172.900 -0.982 RESID 21 (C): CA 55.104 55.104 56.353 -1.249 RESID 21 (C): CB 41.783 41.783 30.155 11.628 RESID 21 (C): H 8.051 8.051 7.392 0.659 RESID 22 (Y): N 120.251 120.251 122.289 -2.038 RESID 22 (Y): HA 4.916 4.916 4.760 0.156 RESID 22 (Y): C 174.482 174.482 176.396 -1.914 RESID 22 (Y): CA 55.333 55.333 57.040 -1.707 RESID 22 (Y): CB 37.509 37.509 39.151 -1.642 RESID 22 (Y): H 9.515 9.515 8.445 1.070 RESID 23 (T): N 117.046 117.046 118.671 -1.625 RESID 23 (T): HA 3.577 3.577 3.999 -0.422 RESID 23 (T): CA 60.603 60.603 60.974 -0.371 RESID 23 (T): CB 66.902 66.902 67.969 -1.067 RESID 23 (T): H 8.049 8.049 8.644 -0.595 RESID 24 (P): HA 3.813 3.813 4.219 -0.406 RESID 24 (P): C 176.768 176.768 177.023 -0.255 RESID 24 (P): CA 65.026 65.026 63.194 1.832 RESID 24 (P): CB 31.597 31.597 32.308 -0.711 RESID 25 (R): N 112.632 112.632 112.819 -0.187 RESID 25 (R): HA 3.738 3.738 3.910 -0.172 RESID 25 (R): C 175.661 175.661 174.844 0.817 RESID 25 (R): CA 59.482 59.482 57.768 1.714 RESID 25 (R): CB 27.713 27.713 28.031 -0.318 RESID 25 (R): H 9.026 9.026 8.867 0.159 RESID 26 (R): N 122.605 122.605 119.121 3.484 RESID 26 (R): HA 4.271 4.271 4.479 -0.208 RESID 26 (R): C 176.575 176.575 175.049 1.526 RESID 26 (R): CA 56.864 56.864 53.848 3.016 RESID 26 (R): CB 30.409 30.409 33.380 -2.971 RESID 26 (R): H 8.351 8.351 7.589 0.762 RESID 27 (R): N 123.927 123.927 125.121 -1.194 RESID 27 (R): HA 4.779 4.779 4.478 0.301 RESID 27 (R): C 175.533 175.533 175.797 -0.264 RESID 27 (R): CB 30.596 30.596 29.584 1.012 RESID 27 (R): H 8.488 8.488 8.518 -0.030 RESID 28 (C): N 117.880 117.880 122.749 -4.869 RESID 28 (C): HA 5.280 5.280 4.825 0.455 RESID 28 (C): C 173.693 173.693 173.682 0.011 RESID 28 (C): CA 53.207 53.207 56.381 -3.174 RESID 28 (C): CB 48.562 48.562 30.827 17.735 RESID 28 (C): H 8.165 8.165 8.254 -0.089 RESID 29 (T): N 111.260 111.260 109.855 1.405 RESID 29 (T): HA 4.510 4.510 4.450 0.060 RESID 29 (T): C 174.605 174.605 174.696 -0.091 RESID 29 (T): CA 61.935 61.935 61.791 0.144 RESID 29 (T): CB 70.119 70.119 70.339 -0.220 RESID 29 (T): H 9.863 9.863 8.260 1.603 RESID 30 (S): N 116.499 116.499 117.593 -1.094 RESID 30 (S): HA 4.621 4.621 4.807 -0.186 RESID 30 (S): C 174.756 174.756 173.997 0.759 RESID 30 (S): CA 56.770 56.770 56.349 0.421 RESID 30 (S): CB 65.163 65.163 66.506 -1.343 RESID 30 (S): H 7.842 7.842 8.027 -0.185 RESID 31 (A): N 126.961 126.961 127.599 -0.638 RESID 31 (A): HA 3.803 3.803 4.170 -0.367 RESID 31 (A): C 178.519 178.519 178.245 0.274 RESID 31 (A): CA 55.677 55.677 54.649 1.028 RESID 31 (A): CB 17.686 17.686 18.505 -0.819 RESID 31 (A): H 9.143 9.143 8.808 0.335 RESID 32 (D): N 114.156 114.156 116.874 -2.718 RESID 32 (D): HA 4.434 4.434 4.377 0.057 RESID 32 (D): C 178.382 178.382 177.891 0.491 RESID 32 (D): CA 56.149 56.149 56.603 -0.455 RESID 32 (D): CB 40.100 40.100 40.738 -0.638 RESID 32 (D): H 8.090 8.090 8.525 -0.435 RESID 33 (Q): N 116.824 116.824 117.561 -0.737 RESID 33 (Q): HA 3.863 3.863 4.117 -0.254 RESID 33 (Q): C 176.437 176.437 176.664 -0.227 RESID 33 (Q): CA 57.098 57.098 57.736 -0.638 RESID 33 (Q): CB 29.902 29.902 29.145 0.756 RESID 33 (Q): H 7.325 7.325 7.711 -0.386 RESID 34 (C): N 116.791 116.791 119.984 -3.193 RESID 34 (C): HA 4.988 4.988 4.261 0.727 RESID 34 (C): C 174.705 174.705 175.790 -1.085 RESID 34 (C): CA 54.699 54.699 59.367 -4.668 RESID 34 (C): CB 37.952 37.952 26.058 11.894 RESID 34 (C): H 7.392 7.392 8.139 -0.747 RESID 35 (C): N 120.838 120.838 129.113 -8.275 RESID 35 (C): HA 4.500 4.500 4.123 0.377 RESID 35 (C): C 172.770 172.770 175.004 -2.234 RESID 35 (C): CA 55.169 55.169 60.878 -5.709 RESID 35 (C): CB 40.170 40.170 27.008 13.162 RESID 35 (C): H 9.263 9.263 8.187 1.076 RESID 36 (R): N 120.291 120.291 128.431 -8.140 RESID 36 (R): HA 3.977 3.977 4.504 -0.527 RESID 36 (R): CA 53.859 53.859 55.128 -1.269 RESID 36 (R): CB 29.409 29.409 29.970 -0.561 RESID 36 (R): H 9.008 9.008 8.547 0.461 RESID 37 (P): HA 4.620 4.620 4.843 -0.223 RESID 37 (P): C 175.468 175.468 176.229 -0.761 RESID 37 (P): CA 61.922 61.922 62.474 -0.552 RESID 37 (P): CB 32.245 32.245 32.820 -0.575 RESID 38 (Y): N 120.939 120.939 120.710 0.229 RESID 38 (Y): HA 4.019 4.019 4.152 -0.133 RESID 38 (Y): C 175.921 175.921 175.402 0.519 RESID 38 (Y): CA 60.973 60.973 61.153 -0.180 RESID 38 (Y): CB 39.274 39.274 39.304 -0.030 RESID 38 (Y): H 8.008 8.008 7.924 0.084 RESID 39 (D): N 116.741 116.741 115.147 1.594 RESID 39 (D): HA 4.886 4.886 4.963 -0.077 RESID 39 (D): C 176.845 176.845 177.044 -0.199 RESID 39 (D): CA 51.757 51.757 52.497 -0.740 RESID 39 (D): CB 40.339 40.339 41.171 -0.832 RESID 39 (D): H 8.488 8.488 8.018 0.470 RESID 40 (T): N 113.915 113.915 115.428 -1.513 RESID 40 (T): HA 4.350 4.350 4.201 0.149 RESID 40 (T): C 176.048 176.048 176.231 -0.183 RESID 40 (T): CA 63.336 63.336 65.082 -1.746 RESID 40 (T): CB 68.620 68.620 68.573 0.047 RESID 40 (T): H 8.244 8.244 8.776 -0.532 RESID 41 (T): N 113.431 113.431 116.812 -3.381 RESID 41 (T): HA 4.506 4.506 4.308 0.198 RESID 41 (T): C 175.519 175.519 173.986 1.533 RESID 41 (T): CA 63.401 63.401 63.141 0.261 RESID 41 (T): CB 69.298 69.298 68.743 0.555 RESID 41 (T): H 8.547 8.547 8.051 0.496 RESID 42 (A): N 122.783 122.783 123.096 -0.313 RESID 42 (A): HA 4.671 4.671 4.644 0.027 RESID 42 (A): C 176.849 176.849 175.284 1.565 RESID 42 (A): CA 51.909 51.909 51.867 0.042 RESID 42 (A): CB 21.954 21.954 20.633 1.321 RESID 42 (A): H 7.218 7.218 7.918 -0.700 RESID 43 (A): N 123.174 123.174 120.583 2.591 RESID 43 (A): HA 4.883 4.883 4.801 0.082 RESID 43 (A): C 173.998 173.998 174.899 -0.901 RESID 43 (A): CA 51.764 51.764 52.369 -0.605 RESID 43 (A): CB 23.357 23.357 20.796 2.561 RESID 43 (A): H 7.744 7.744 7.344 0.400 RESID 44 (F): N 114.138 114.138 114.166 -0.028 RESID 44 (F): HA 5.230 5.230 5.050 0.180 RESID 44 (F): C 171.217 171.217 173.141 -1.924 RESID 44 (F): CA 56.190 56.190 56.246 -0.056 RESID 44 (F): CB 42.248 42.248 41.595 0.653 RESID 44 (F): H 9.001 9.001 7.807 1.194 RESID 45 (H): N 117.879 117.879 115.558 2.321 RESID 45 (H): HA 5.535 5.535 5.080 0.455 RESID 45 (H): C 173.904 173.904 174.314 -0.410 RESID 45 (H): CA 53.226 53.226 53.881 -0.655 RESID 45 (H): CB 35.631 35.631 33.025 2.606 RESID 45 (H): H 8.221 8.221 8.232 -0.011 RESID 46 (G): N 104.953 104.953 105.678 -0.725 RESID 46 (G): C 168.387 168.387 171.069 -2.682 RESID 46 (G): CA 44.804 44.804 45.178 -0.374 RESID 46 (G): H 7.605 7.605 7.775 -0.170 RESID 47 (C): N 117.423 117.423 121.797 -4.374 RESID 47 (C): HA 5.086 5.086 5.290 -0.204 RESID 47 (C): C 174.451 174.451 175.628 -1.177 RESID 47 (C): CA 54.199 54.199 58.031 -3.832 RESID 47 (C): CB 42.627 42.627 27.613 15.014 RESID 47 (C): H 8.417 8.417 8.548 -0.131 RESID 48 (G): N 113.477 113.477 114.942 -1.465 RESID 48 (G): C 173.222 173.222 171.638 1.584 RESID 48 (G): CA 46.863 46.863 45.725 1.138 RESID 48 (G): H 9.179 9.179 9.262 -0.083 RESID 49 (R): N 124.846 124.846 119.756 5.090 RESID 49 (R): HA 4.885 4.885 4.695 0.190 RESID 49 (R): C 174.582 174.582 175.401 -0.819 RESID 49 (R): CA 54.256 54.256 55.464 -1.208 RESID 49 (R): CB 30.440 30.440 30.965 -0.525 RESID 49 (R): H 9.122 9.122 8.534 0.588 RESID 50 (I): N 115.179 115.179 117.687 -2.508 RESID 50 (I): HA 3.931 3.931 4.099 -0.168 RESID 50 (I): C 175.396 175.396 174.837 0.559 RESID 50 (I): CA 62.264 62.264 60.692 1.572 RESID 50 (I): CB 38.319 38.319 37.832 0.487 RESID 50 (I): H 7.717 7.717 8.589 -0.872 RESID 51 (W): N 120.956 120.956 120.581 0.375 RESID 51 (W): HA 5.373 5.373 5.019 0.354 RESID 51 (W): CA 53.819 53.819 54.471 -0.652 RESID 51 (W): CB 30.432 30.432 31.482 -1.050 RESID 51 (W): H 7.593 7.593 7.286 0.307 RESID 52 (P): HA 4.187 4.187 4.338 -0.151 RESID 52 (P): C 178.771 178.771 178.017 0.754 RESID 52 (P): CA 66.379 66.379 64.989 1.390 RESID 52 (P): CB 32.088 32.088 32.489 -0.401 RESID 53 (K): N 117.078 117.078 119.163 -2.085 RESID 53 (K): HA 3.973 3.973 4.090 -0.117 RESID 53 (K): C 177.324 177.324 178.438 -1.114 RESID 53 (K): CA 59.885 59.885 60.018 -0.133 RESID 53 (K): CB 33.461 33.461 31.830 1.631 RESID 53 (K): H 8.716 8.716 8.459 0.257 RESID 54 (D): N 117.718 117.718 118.003 -0.285 RESID 54 (D): HA 4.505 4.505 4.453 0.052 RESID 54 (D): C 178.760 178.760 178.413 0.347 RESID 54 (D): CA 56.871 56.871 57.080 -0.209 RESID 54 (D): CB 41.683 41.683 40.269 1.414 RESID 54 (D): H 7.118 7.118 8.576 -1.458 RESID 55 (K): N 118.047 118.047 120.543 -2.496 RESID 55 (K): HA 3.979 3.979 4.081 -0.102 RESID 55 (K): C 179.406 179.406 178.475 0.931 RESID 55 (K): CA 59.239 59.239 58.755 0.484 RESID 55 (K): CB 32.767 32.767 32.481 0.286 RESID 55 (K): H 7.707 7.707 7.402 0.305 RESID 56 (R): N 119.454 119.454 118.309 1.145 RESID 56 (R): HA 4.118 4.118 4.145 -0.027 RESID 56 (R): C 178.202 178.202 178.505 -0.303 RESID 56 (R): CA 58.893 58.893 58.643 0.250 RESID 56 (R): CB 30.577 30.577 30.430 0.146 RESID 56 (R): H 8.357 8.357 7.651 0.706 RESID 57 (E): N 116.713 116.713 117.383 -0.670 RESID 57 (E): HA 4.092 4.092 4.308 -0.216 RESID 57 (E): CA 57.218 57.218 56.812 0.406 RESID 57 (E): CB 29.878 29.878 30.139 -0.261 RESID 57 (E): H 8.115 8.115 7.751 0.364 RESID 58 (K): N 115.386 115.386 117.383 -1.997 RESID 58 (K): HA 3.668 3.668 3.970 -0.302 RESID 58 (K): C 174.596 174.596 174.883 -0.287 RESID 58 (K): CA 57.062 57.062 57.309 -0.247 RESID 58 (K): CB 29.015 29.015 29.729 -0.714 RESID 58 (K): H 7.752 7.752 8.105 -0.353 RESID 59 (V): N 117.088 117.088 120.189 -3.101 RESID 59 (V): HA 4.278 4.278 4.281 -0.003 RESID 59 (V): C 173.825 173.825 173.913 -0.088 RESID 59 (V): CA 60.867 60.867 60.408 0.459 RESID 59 (V): CB 35.120 35.120 33.845 1.275 RESID 59 (V): H 7.468 7.468 7.556 -0.088 RESID 60 (D): N 124.265 124.265 127.160 -2.895 RESID 60 (D): HA 4.510 4.510 4.528 -0.018 RESID 60 (D): C 176.358 176.358 175.428 0.930 RESID 60 (D): CA 54.875 54.875 54.442 0.433 RESID 60 (D): CB 42.428 42.428 40.881 1.547 RESID 60 (D): H 7.998 7.998 8.499 -0.501 RESID 61 (R): N 120.787 120.787 120.991 -0.204 RESID 61 (R): HA 5.348 5.348 5.018 0.330 RESID 61 (R): C 177.503 177.503 175.484 2.019 RESID 61 (R): CA 55.161 55.161 53.897 1.264 RESID 61 (R): CB 36.924 36.924 34.962 1.962 RESID 61 (R): H 9.166 9.166 8.894 0.272 RESID 62 (C): N 120.884 120.884 122.416 -1.532 RESID 62 (C): HA 5.537 5.537 4.645 0.892 RESID 62 (C): C 177.442 177.442 174.222 3.220 RESID 62 (C): CA 55.070 55.070 59.032 -3.962 RESID 62 (C): CB 38.199 38.199 26.432 11.767 RESID 62 (C): H 8.813 8.813 8.749 0.064 RESID 63 (Y): N 122.099 122.099 125.786 -3.687 RESID 63 (Y): HA 4.991 4.991 5.136 -0.145 RESID 63 (Y): C 173.066 173.066 173.114 -0.048 RESID 63 (Y): CA 56.849 56.849 55.333 1.516 RESID 63 (Y): CB 42.027 42.027 41.108 0.919 RESID 63 (Y): H 9.065 9.065 8.323 0.742 RESID 64 (I): N 119.909 119.909 119.941 -0.032 RESID 64 (I): HA 4.835 4.835 4.503 0.332 RESID 64 (I): C 175.853 175.853 174.730 1.123 RESID 64 (I): CB 41.912 41.912 41.394 0.518 RESID 64 (I): H 8.471 8.471 7.844 0.627 RESID 65 (C): N 121.445 121.445 124.750 -3.305 RESID 65 (C): HA 5.627 5.627 5.153 0.474 RESID 65 (C): C 173.189 173.189 173.963 -0.774 RESID 65 (C): CA 55.479 55.479 57.031 -1.552 RESID 65 (C): CB 49.868 49.868 31.443 18.425 RESID 65 (C): H 8.227 8.227 8.048 0.179 RESID 66 (N): N 116.965 116.965 119.561 -2.596 RESID 66 (N): HA 4.867 4.867 5.014 -0.147 RESID 66 (N): C 176.131 176.131 177.184 -1.053 RESID 66 (N): CA 52.671 52.671 51.402 1.269 RESID 66 (N): CB 37.047 37.047 39.277 -2.230 RESID 66 (N): H 8.851 8.851 8.161 0.690 RESID 67 (N): N 120.024 120.024 118.152 1.872 RESID 67 (N): HA 4.628 4.628 4.580 0.048 RESID 67 (N): C 177.594 177.594 176.671 0.923 RESID 67 (N): CA 56.696 56.696 56.773 -0.077 RESID 67 (N): CB 37.563 37.563 38.442 -0.879 RESID 67 (N): H 8.034 8.034 8.639 -0.605 RESID 68 (E): N 116.745 116.745 118.276 -1.531 RESID 68 (E): HA 4.133 4.133 4.241 -0.108 RESID 68 (E): C 175.401 175.401 176.223 -0.822 RESID 68 (E): CA 57.911 57.911 56.484 1.427 RESID 68 (E): CB 29.601 29.601 29.152 0.449 RESID 68 (E): H 9.147 9.147 8.357 0.790 RESID 69 (K): N 116.160 116.160 116.368 -0.208 RESID 69 (K): HA 3.672 3.672 4.225 -0.553 RESID 69 (K): C 175.378 175.378 176.458 -1.080 RESID 69 (K): CA 58.499 58.499 57.669 0.830 RESID 69 (K): CB 28.959 28.959 30.626 -1.667 RESID 69 (K): H 8.460 8.460 8.312 0.148 RESID 70 (T): N 108.541 108.541 109.760 -1.219 RESID 70 (T): HA 4.359 4.359 4.346 0.013 RESID 70 (T): C 175.227 175.227 174.487 0.740 RESID 70 (T): CA 61.566 61.566 62.628 -1.062 RESID 70 (T): CB 70.002 70.002 70.127 -0.125 RESID 70 (T): H 8.603 8.603 8.364 0.239 RESID 71 (L): N 125.002 125.002 122.020 2.982 RESID 71 (L): HA 4.709 4.709 4.684 0.025 RESID 71 (L): C 174.270 174.270 174.545 -0.275 RESID 71 (L): CA 55.425 55.425 54.552 0.873 RESID 71 (L): CB 44.679 44.679 45.261 -0.582 RESID 71 (L): H 7.928 7.928 7.890 0.038 RESID 72 (C): N 122.098 122.098 120.261 1.837 RESID 72 (C): HA 5.864 5.864 5.254 0.610 RESID 72 (C): C 174.001 174.001 174.532 -0.531 RESID 72 (C): CA 55.301 55.301 57.348 -2.047 RESID 72 (C): CB 51.331 51.331 32.280 19.051 RESID 72 (C): H 8.595 8.595 8.645 -0.050 RESID 73 (T): N 113.928 113.928 115.824 -1.896 RESID 73 (T): HA 4.224 4.224 4.367 -0.143 RESID 73 (T): C 173.785 173.785 175.591 -1.806 RESID 73 (T): CA 63.047 63.047 62.102 0.945 RESID 73 (T): CB 70.775 70.775 69.498 1.277 RESID 73 (T): H 8.975 8.975 8.420 0.555 RESID 74 (S): N 116.660 116.660 115.296 1.364 RESID 74 (S): HA 4.353 4.353 4.285 0.068 RESID 74 (S): C 175.264 175.264 175.850 -0.586 RESID 74 (S): CA 58.287 58.287 57.720 0.567 RESID 74 (S): CB 64.606 64.606 63.948 0.658 RESID 74 (S): H 8.285 8.285 8.594 -0.309 RESID 75 (V): N 121.894 121.894 119.935 1.959 RESID 75 (V): HA 3.700 3.700 3.566 0.134 RESID 75 (V): C 174.200 174.200 174.847 -0.647 RESID 75 (V): CA 62.391 62.391 62.377 0.014 RESID 75 (V): CB 32.342 32.342 31.379 0.963 RESID 75 (V): H 7.632 7.632 8.155 -0.523 N HA C CA CB H RESID 3 (P): ----- -0.183 1.405 0.463 -0.284 ----- RESID 4 (S): 1.182 -0.091 0.117 0.765 -0.804 0.136 RESID 5 (A): 1.293 0.171 -0.428 -1.099 0.353 -0.103 RESID 6 (D): 1.051 0.015 -0.695 -0.983 0.352 -0.254 RESID 7 (Q): 0.927 0.041 -0.629 0.250 0.469 -0.017 RESID 8 (V): -3.456 0.156 -0.994 -1.015 -0.285 -0.075 RESID 9 (R): -0.078 -0.208 1.247 1.140 -0.150 -0.177 RESID 10 (Y): 4.438 -0.045 -1.003 -1.048 -0.403 -0.314 RESID 11 (N): 0.322 0.186 0.297 ----- -1.533 -0.000 RESID 12 (Y): 8.735 0.214 -3.270 -1.122 0.109 0.607 RESID 13 (T): 5.052 -0.102 -0.777 0.435 -1.237 -0.940 RESID 14 (E): 2.509 -0.295 1.704 1.759 -0.620 0.003 RESID 15 (L): 0.256 -0.296 ----- 1.593 -2.304 0.331 RESID 16 (P): ----- -0.087 -0.342 0.484 -0.036 ----- RESID 17 (N): -3.022 -0.048 0.553 0.091 -0.221 -0.614 RESID 18 (G): 2.186 ----- -0.343 0.089 ----- 0.453 RESID 19 (E): -1.134 -0.127 0.219 1.308 0.749 -0.563 RESID 20 (Y): 2.405 -0.320 1.941 0.556 -1.564 0.018 RESID 21 (C): 2.892 -0.133 -0.982 -1.249 11.628 0.659 RESID 22 (Y): -2.038 0.156 -1.914 -1.707 -1.642 1.070 RESID 23 (T): -1.625 -0.422 ----- -0.371 -1.067 -0.595 RESID 24 (P): ----- -0.406 -0.255 1.832 -0.711 ----- RESID 25 (R): -0.187 -0.172 0.817 1.714 -0.318 0.159 RESID 26 (R): 3.484 -0.208 1.526 3.016 -2.971 0.762 RESID 27 (R): -1.194 0.301 -0.264 ----- 1.012 -0.030 RESID 28 (C): -4.869 0.455 0.011 -3.174 17.735 -0.089 RESID 29 (T): 1.405 0.060 -0.091 0.144 -0.220 1.603 RESID 30 (S): -1.094 -0.186 0.759 0.421 -1.343 -0.185 RESID 31 (A): -0.638 -0.367 0.274 1.028 -0.819 0.335 RESID 32 (D): -2.718 0.057 0.491 -0.455 -0.638 -0.435 RESID 33 (Q): -0.737 -0.254 -0.227 -0.638 0.756 -0.386 RESID 34 (C): -3.193 0.727 -1.085 -4.668 11.894 -0.747 RESID 35 (C): -8.275 0.377 -2.234 -5.709 13.162 1.076 RESID 36 (R): -8.140 -0.527 ----- -1.269 -0.561 0.461 RESID 37 (P): ----- -0.223 -0.761 -0.552 -0.575 ----- RESID 38 (Y): 0.229 -0.133 0.519 -0.180 -0.030 0.084 RESID 39 (D): 1.594 -0.077 -0.199 -0.740 -0.832 0.470 RESID 40 (T): -1.513 0.149 -0.183 -1.746 0.047 -0.532 RESID 41 (T): -3.381 0.198 1.533 0.261 0.555 0.496 RESID 42 (A): -0.313 0.027 1.565 0.042 1.321 -0.700 RESID 43 (A): 2.591 0.082 -0.901 -0.605 2.561 0.400 RESID 44 (F): -0.028 0.180 -1.924 -0.056 0.653 1.194 RESID 45 (H): 2.321 0.455 -0.410 -0.655 2.606 -0.011 RESID 46 (G): -0.725 ----- -2.682 -0.374 ----- -0.170 RESID 47 (C): -4.374 -0.204 -1.177 -3.832 15.014 -0.131 RESID 48 (G): -1.465 ----- 1.584 1.138 ----- -0.083 RESID 49 (R): 5.090 0.190 -0.819 -1.208 -0.525 0.588 RESID 50 (I): -2.508 -0.168 0.559 1.572 0.487 -0.872 RESID 51 (W): 0.375 0.354 ----- -0.652 -1.050 0.307 RESID 52 (P): ----- -0.151 0.754 1.390 -0.401 ----- RESID 53 (K): -2.085 -0.117 -1.114 -0.133 1.631 0.257 RESID 54 (D): -0.285 0.052 0.347 -0.209 1.414 -1.458 RESID 55 (K): -2.496 -0.102 0.931 0.484 0.286 0.305 RESID 56 (R): 1.145 -0.027 -0.303 0.250 0.146 0.706 RESID 57 (E): -0.670 -0.216 ----- 0.406 -0.261 0.364 RESID 58 (K): -1.997 -0.302 -0.287 -0.247 -0.714 -0.353 RESID 59 (V): -3.101 -0.003 -0.088 0.459 1.275 -0.088 RESID 60 (D): -2.895 -0.018 0.930 0.433 1.547 -0.501 RESID 61 (R): -0.204 0.330 2.019 1.264 1.962 0.272 RESID 62 (C): -1.532 0.892 3.220 -3.962 11.767 0.064 RESID 63 (Y): -3.687 -0.145 -0.048 1.516 0.919 0.742 RESID 64 (I): -0.032 0.332 1.123 ----- 0.518 0.627 RESID 65 (C): -3.305 0.474 -0.774 -1.552 18.425 0.179 RESID 66 (N): -2.596 -0.147 -1.053 1.269 -2.230 0.690 RESID 67 (N): 1.872 0.048 0.923 -0.077 -0.879 -0.605 RESID 68 (E): -1.531 -0.108 -0.822 1.427 0.449 0.790 RESID 69 (K): -0.208 -0.553 -1.080 0.830 -1.667 0.148 RESID 70 (T): -1.219 0.013 0.740 -1.062 -0.125 0.239 RESID 71 (L): 2.982 0.025 -0.275 0.873 -0.582 0.038 RESID 72 (C): 1.837 0.610 -0.531 -2.047 19.051 -0.050 RESID 73 (T): -1.896 -0.143 -1.806 0.945 1.277 0.555 RESID 74 (S): 1.364 0.068 -0.586 0.567 0.658 -0.309 RESID 75 (V): 1.959 0.134 -0.647 0.014 0.963 -0.523 DATA CS_STAT_INFO N RMS: 2.835 ppm Count: 69 Average Difference: 0.361 +/- 2.832 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 77 Average Difference: -0.011 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.160 ppm Count: 68 Average Difference: 0.087 +/- 1.165 ppm DATA CS_STAT_INFO CA RMS: 1.529 ppm Count: 71 Average Difference: 0.180 +/- 1.529 ppm DATA CS_STAT_INFO CB RMS: 5.185 ppm Count: 71 Average Difference: -1.619 +/- 4.960 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 69 Average Difference: -0.087 +/- 0.552 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.088 117.088 115.306 1.782 RESID 2 (T): HA 4.647 4.647 4.686 -0.039 RESID 2 (T): CA 60.100 60.100 59.836 0.264 RESID 2 (T): CB 69.896 69.896 69.874 0.022 RESID 2 (T): H 8.589 8.589 7.869 0.720 RESID 3 (P): HA 4.491 4.491 4.527 -0.036 RESID 3 (P): C 176.612 176.612 175.309 1.303 RESID 3 (P): CA 63.242 63.242 62.969 0.273 RESID 3 (P): CB 32.265 32.265 32.465 -0.200 RESID 4 (S): N 115.809 115.809 116.669 -0.860 RESID 4 (S): HA 4.462 4.462 4.571 -0.109 RESID 4 (S): C 174.858 174.858 174.804 0.054 RESID 4 (S): CA 58.094 58.094 57.257 0.837 RESID 4 (S): CB 64.309 64.309 65.902 -1.593 RESID 4 (S): H 8.221 8.221 7.794 0.427 RESID 5 (A): N 125.967 125.967 123.802 2.165 RESID 5 (A): HA 4.222 4.222 4.060 0.162 RESID 5 (A): C 178.703 178.703 177.765 0.938 RESID 5 (A): CA 53.717 53.717 54.789 -1.072 RESID 5 (A): CB 18.682 18.682 18.439 0.243 RESID 5 (A): H 8.586 8.586 8.650 -0.064 RESID 6 (D): N 118.445 118.445 115.535 2.910 RESID 6 (D): HA 4.389 4.389 4.470 -0.081 RESID 6 (D): C 177.831 177.831 178.958 -1.127 RESID 6 (D): CA 55.739 55.739 56.173 -0.434 RESID 6 (D): CB 40.830 40.830 40.647 0.183 RESID 6 (D): H 8.241 8.241 8.177 0.064 RESID 7 (Q): N 117.860 117.860 117.616 0.244 RESID 7 (Q): HA 4.212 4.212 4.227 -0.015 RESID 7 (Q): C 176.776 176.776 176.971 -0.195 RESID 7 (Q): CA 58.131 58.131 57.862 0.269 RESID 7 (Q): CB 29.842 29.842 29.279 0.563 RESID 7 (Q): H 8.210 8.210 8.093 0.117 RESID 8 (V): N 108.579 108.579 110.636 -2.057 RESID 8 (V): HA 4.378 4.378 4.159 0.219 RESID 8 (V): C 174.825 174.825 175.442 -0.617 RESID 8 (V): CA 59.994 59.994 60.850 -0.856 RESID 8 (V): CB 30.694 30.694 30.131 0.563 RESID 8 (V): H 7.275 7.275 7.062 0.213 RESID 9 (R): N 121.186 121.186 120.321 0.865 RESID 9 (R): HA 4.185 4.185 4.357 -0.172 RESID 9 (R): C 176.196 176.196 175.450 0.746 RESID 9 (R): CA 57.023 57.023 55.943 1.080 RESID 9 (R): CB 31.469 31.469 31.444 0.025 RESID 9 (R): H 7.196 7.196 7.364 -0.168 RESID 10 (Y): N 119.087 119.087 114.011 5.076 RESID 10 (Y): HA 5.083 5.083 5.163 -0.080 RESID 10 (Y): C 173.055 173.055 173.762 -0.707 RESID 10 (Y): CA 54.637 54.637 55.814 -1.177 RESID 10 (Y): CB 41.175 41.175 40.919 0.256 RESID 10 (Y): H 7.599 7.599 7.916 -0.317 RESID 11 (N): N 118.812 118.812 118.807 0.005 RESID 11 (N): HA 4.760 4.760 4.649 0.111 RESID 11 (N): C 174.212 174.212 174.069 0.143 RESID 11 (N): CB 39.171 39.171 41.633 -2.462 RESID 11 (N): H 8.605 8.605 8.833 -0.228 RESID 12 (Y): N 130.156 130.156 122.576 7.580 RESID 12 (Y): HA 4.892 4.892 4.689 0.203 RESID 12 (Y): C 173.280 173.280 176.428 -3.148 RESID 12 (Y): CA 57.951 57.951 58.843 -0.892 RESID 12 (Y): CB 38.465 38.465 38.001 0.464 RESID 12 (Y): H 9.064 9.064 8.584 0.480 RESID 13 (T): N 122.015 122.015 116.460 5.555 RESID 13 (T): HA 4.554 4.554 4.687 -0.133 RESID 13 (T): C 172.136 172.136 173.021 -0.885 RESID 13 (T): CA 60.106 60.106 59.779 0.327 RESID 13 (T): CB 70.333 70.333 71.668 -1.335 RESID 13 (T): H 7.546 7.546 8.442 -0.896 RESID 14 (E): N 122.711 122.711 119.894 2.817 RESID 14 (E): HA 3.777 3.777 4.077 -0.300 RESID 14 (E): C 177.329 177.329 175.448 1.881 RESID 14 (E): CA 57.385 57.385 55.570 1.815 RESID 14 (E): CB 30.200 30.200 31.076 -0.876 RESID 14 (E): H 8.347 8.347 8.329 0.018 RESID 15 (L): N 124.320 124.320 121.613 2.707 RESID 15 (L): HA 4.465 4.465 4.868 -0.403 RESID 15 (L): CA 53.561 53.561 51.452 2.110 RESID 15 (L): CB 40.371 40.371 43.668 -3.297 RESID 15 (L): H 9.075 9.075 8.468 0.607 RESID 16 (P): HA 4.256 4.256 4.323 -0.067 RESID 16 (P): C 176.513 176.513 176.493 0.020 RESID 16 (P): CA 65.263 65.263 64.961 0.302 RESID 16 (P): CB 31.678 31.678 31.540 0.138 RESID 17 (N): N 112.004 112.004 115.160 -3.156 RESID 17 (N): HA 4.544 4.544 4.593 -0.049 RESID 17 (N): C 176.680 176.680 176.147 0.533 RESID 17 (N): CA 52.734 52.734 52.683 0.051 RESID 17 (N): CB 37.357 37.357 37.605 -0.248 RESID 17 (N): H 7.424 7.424 8.054 -0.630 RESID 18 (G): N 108.662 108.662 107.220 1.442 RESID 18 (G): C 174.170 174.170 174.449 -0.279 RESID 18 (G): CA 45.189 45.189 44.995 0.194 RESID 18 (G): H 8.209 8.209 7.755 0.454 RESID 19 (E): N 119.752 119.752 120.682 -0.930 RESID 19 (E): HA 4.478 4.478 4.528 -0.050 RESID 19 (E): C 176.133 176.133 175.797 0.336 RESID 19 (E): CA 55.160 55.160 54.957 0.203 RESID 19 (E): CB 31.300 31.300 30.889 0.411 RESID 19 (E): H 7.613 7.613 8.174 -0.561 RESID 20 (Y): N 120.277 120.277 117.695 2.582 RESID 20 (Y): HA 4.203 4.203 4.527 -0.324 RESID 20 (Y): C 176.660 176.660 174.900 1.760 RESID 20 (Y): CA 61.120 61.120 60.606 0.514 RESID 20 (Y): CB 39.115 39.115 40.695 -1.580 RESID 20 (Y): H 8.691 8.691 8.615 0.076 RESID 21 (C): N 115.649 115.649 111.788 3.861 RESID 21 (C): HA 4.441 4.441 4.660 -0.219 RESID 21 (C): C 171.918 171.918 173.163 -1.245 RESID 21 (C): CA 55.104 55.104 56.704 -1.600 RESID 21 (C): CB 41.783 41.783 29.881 11.902 RESID 21 (C): H 8.051 8.051 7.468 0.583 RESID 22 (Y): N 120.251 120.251 122.598 -2.347 RESID 22 (Y): HA 4.916 4.916 4.751 0.165 RESID 22 (Y): C 174.482 174.482 176.970 -2.488 RESID 22 (Y): CA 55.333 55.333 57.536 -2.204 RESID 22 (Y): CB 37.509 37.509 38.944 -1.435 RESID 22 (Y): H 9.515 9.515 8.376 1.139 RESID 23 (T): N 117.046 117.046 118.099 -1.053 RESID 23 (T): HA 3.577 3.577 4.062 -0.485 RESID 23 (T): CA 60.603 60.603 61.189 -0.586 RESID 23 (T): CB 66.902 66.902 68.412 -1.510 RESID 23 (T): H 8.049 8.049 8.621 -0.572 RESID 24 (P): HA 3.813 3.813 4.255 -0.442 RESID 24 (P): C 176.768 176.768 177.035 -0.267 RESID 24 (P): CA 65.026 65.026 63.260 1.766 RESID 24 (P): CB 31.597 31.597 32.045 -0.448 RESID 25 (R): N 112.632 112.632 114.268 -1.636 RESID 25 (R): HA 3.738 3.738 3.969 -0.231 RESID 25 (R): C 175.661 175.661 175.263 0.398 RESID 25 (R): CA 59.482 59.482 57.734 1.748 RESID 25 (R): CB 27.713 27.713 27.892 -0.179 RESID 25 (R): H 9.026 9.026 8.799 0.227 RESID 26 (R): N 122.605 122.605 119.130 3.475 RESID 26 (R): HA 4.271 4.271 4.489 -0.218 RESID 26 (R): C 176.575 176.575 175.059 1.516 RESID 26 (R): CA 56.864 56.864 53.827 3.037 RESID 26 (R): CB 30.409 30.409 33.379 -2.970 RESID 26 (R): H 8.351 8.351 7.575 0.776 RESID 27 (R): N 123.927 123.927 124.338 -0.411 RESID 27 (R): HA 4.779 4.779 4.349 0.430 RESID 27 (R): C 175.533 175.533 175.759 -0.226 RESID 27 (R): CB 30.596 30.596 29.985 0.611 RESID 27 (R): H 8.488 8.488 8.484 0.004 RESID 28 (C): N 117.880 117.880 122.878 -4.998 RESID 28 (C): HA 5.280 5.280 4.769 0.511 RESID 28 (C): C 173.693 173.693 173.063 0.630 RESID 28 (C): CA 53.207 53.207 56.941 -3.734 RESID 28 (C): CB 48.562 48.562 30.376 18.186 RESID 28 (C): H 8.165 8.165 8.726 -0.561 RESID 29 (T): N 111.260 111.260 113.336 -2.076 RESID 29 (T): HA 4.510 4.510 4.480 0.030 RESID 29 (T): C 174.605 174.605 174.299 0.306 RESID 29 (T): CA 61.935 61.935 61.975 -0.040 RESID 29 (T): CB 70.119 70.119 69.172 0.947 RESID 29 (T): H 9.863 9.863 8.374 1.489 RESID 30 (S): N 116.499 116.499 116.653 -0.154 RESID 30 (S): HA 4.621 4.621 4.758 -0.137 RESID 30 (S): C 174.756 174.756 173.736 1.020 RESID 30 (S): CA 56.770 56.770 56.741 0.029 RESID 30 (S): CB 65.163 65.163 66.391 -1.228 RESID 30 (S): H 7.842 7.842 8.003 -0.161 RESID 31 (A): N 126.961 126.961 128.476 -1.515 RESID 31 (A): HA 3.803 3.803 4.169 -0.366 RESID 31 (A): C 178.519 178.519 178.132 0.387 RESID 31 (A): CA 55.677 55.677 54.354 1.323 RESID 31 (A): CB 17.686 17.686 18.617 -0.931 RESID 31 (A): H 9.143 9.143 8.792 0.351 RESID 32 (D): N 114.156 114.156 116.159 -2.003 RESID 32 (D): HA 4.434 4.434 4.477 -0.043 RESID 32 (D): C 178.382 178.382 177.561 0.821 RESID 32 (D): CA 56.149 56.149 56.552 -0.403 RESID 32 (D): CB 40.100 40.100 40.791 -0.691 RESID 32 (D): H 8.090 8.090 8.508 -0.418 RESID 33 (Q): N 116.824 116.824 116.965 -0.141 RESID 33 (Q): HA 3.863 3.863 4.118 -0.255 RESID 33 (Q): C 176.437 176.437 176.886 -0.449 RESID 33 (Q): CA 57.098 57.098 57.778 -0.680 RESID 33 (Q): CB 29.902 29.902 29.297 0.606 RESID 33 (Q): H 7.325 7.325 7.539 -0.214 RESID 34 (C): N 116.791 116.791 120.004 -3.213 RESID 34 (C): HA 4.988 4.988 4.219 0.769 RESID 34 (C): C 174.705 174.705 175.664 -0.959 RESID 34 (C): CA 54.699 54.699 59.016 -4.317 RESID 34 (C): CB 37.952 37.952 26.257 11.695 RESID 34 (C): H 7.392 7.392 7.487 -0.095 RESID 35 (C): N 120.838 120.838 128.485 -7.647 RESID 35 (C): HA 4.500 4.500 4.145 0.355 RESID 35 (C): C 172.770 172.770 174.964 -2.194 RESID 35 (C): CA 55.169 55.169 61.133 -5.965 RESID 35 (C): CB 40.170 40.170 26.414 13.756 RESID 35 (C): H 9.263 9.263 8.314 0.949 RESID 36 (R): N 120.291 120.291 124.718 -4.427 RESID 36 (R): HA 3.977 3.977 4.624 -0.647 RESID 36 (R): CA 53.859 53.859 53.939 -0.080 RESID 36 (R): CB 29.409 29.409 30.234 -0.825 RESID 36 (R): H 9.008 9.008 8.506 0.502 RESID 37 (P): HA 4.620 4.620 4.867 -0.247 RESID 37 (P): C 175.468 175.468 176.137 -0.669 RESID 37 (P): CA 61.922 61.922 62.471 -0.549 RESID 37 (P): CB 32.245 32.245 32.834 -0.589 RESID 38 (Y): N 120.939 120.939 120.881 0.058 RESID 38 (Y): HA 4.019 4.019 4.138 -0.119 RESID 38 (Y): C 175.921 175.921 175.299 0.622 RESID 38 (Y): CA 60.973 60.973 60.876 0.097 RESID 38 (Y): CB 39.274 39.274 39.052 0.222 RESID 38 (Y): H 8.008 8.008 7.954 0.054 RESID 39 (D): N 116.741 116.741 116.585 0.156 RESID 39 (D): HA 4.886 4.886 4.981 -0.095 RESID 39 (D): C 176.845 176.845 176.313 0.532 RESID 39 (D): CA 51.757 51.757 53.900 -2.143 RESID 39 (D): CB 40.339 40.339 42.864 -2.525 RESID 39 (D): H 8.488 8.488 8.032 0.456 RESID 40 (T): N 113.915 113.915 114.674 -0.759 RESID 40 (T): HA 4.350 4.350 4.431 -0.081 RESID 40 (T): C 176.048 176.048 175.554 0.494 RESID 40 (T): CA 63.336 63.336 64.238 -0.902 RESID 40 (T): CB 68.620 68.620 68.805 -0.185 RESID 40 (T): H 8.244 8.244 8.619 -0.375 RESID 41 (T): N 113.431 113.431 113.471 -0.040 RESID 41 (T): HA 4.506 4.506 4.377 0.129 RESID 41 (T): C 175.519 175.519 174.134 1.385 RESID 41 (T): CA 63.401 63.401 62.252 1.149 RESID 41 (T): CB 69.298 69.298 69.132 0.166 RESID 41 (T): H 8.547 8.547 7.810 0.737 RESID 42 (A): N 122.783 122.783 122.767 0.016 RESID 42 (A): HA 4.671 4.671 4.606 0.065 RESID 42 (A): C 176.849 176.849 175.806 1.043 RESID 42 (A): CA 51.909 51.909 52.712 -0.803 RESID 42 (A): CB 21.954 21.954 21.232 0.722 RESID 42 (A): H 7.218 7.218 8.083 -0.865 RESID 43 (A): N 123.174 123.174 118.676 4.498 RESID 43 (A): HA 4.883 4.883 5.045 -0.162 RESID 43 (A): C 173.998 173.998 174.865 -0.867 RESID 43 (A): CA 51.764 51.764 51.379 0.385 RESID 43 (A): CB 23.357 23.357 21.624 1.733 RESID 43 (A): H 7.744 7.744 8.137 -0.393 RESID 44 (F): N 114.138 114.138 113.446 0.692 RESID 44 (F): HA 5.230 5.230 5.070 0.160 RESID 44 (F): C 171.217 171.217 173.243 -2.026 RESID 44 (F): CA 56.190 56.190 56.068 0.122 RESID 44 (F): CB 42.248 42.248 41.315 0.933 RESID 44 (F): H 9.001 9.001 7.917 1.084 RESID 45 (H): N 117.879 117.879 115.213 2.666 RESID 45 (H): HA 5.535 5.535 4.849 0.686 RESID 45 (H): C 173.904 173.904 174.017 -0.113 RESID 45 (H): CA 53.226 53.226 53.829 -0.603 RESID 45 (H): CB 35.631 35.631 33.229 2.402 RESID 45 (H): H 8.221 8.221 8.230 -0.009 RESID 46 (G): N 104.953 104.953 106.300 -1.347 RESID 46 (G): C 168.387 168.387 171.332 -2.945 RESID 46 (G): CA 44.804 44.804 44.864 -0.060 RESID 46 (G): H 7.605 7.605 7.749 -0.144 RESID 47 (C): N 117.423 117.423 121.666 -4.243 RESID 47 (C): HA 5.086 5.086 5.022 0.064 RESID 47 (C): C 174.451 174.451 175.611 -1.160 RESID 47 (C): CA 54.199 54.199 58.256 -4.057 RESID 47 (C): CB 42.627 42.627 27.224 15.403 RESID 47 (C): H 8.417 8.417 8.500 -0.083 RESID 48 (G): N 113.477 113.477 112.740 0.737 RESID 48 (G): C 173.222 173.222 171.737 1.485 RESID 48 (G): CA 46.863 46.863 45.153 1.710 RESID 48 (G): H 9.179 9.179 9.073 0.106 RESID 49 (R): N 124.846 124.846 119.776 5.070 RESID 49 (R): HA 4.885 4.885 4.787 0.098 RESID 49 (R): C 174.582 174.582 175.597 -1.015 RESID 49 (R): CA 54.256 54.256 55.172 -0.916 RESID 49 (R): CB 30.440 30.440 30.952 -0.512 RESID 49 (R): H 9.122 9.122 8.361 0.761 RESID 50 (I): N 115.179 115.179 118.255 -3.076 RESID 50 (I): HA 3.931 3.931 4.031 -0.100 RESID 50 (I): C 175.396 175.396 175.209 0.187 RESID 50 (I): CA 62.264 62.264 61.204 1.060 RESID 50 (I): CB 38.319 38.319 37.775 0.544 RESID 50 (I): H 7.717 7.717 8.268 -0.551 RESID 51 (W): N 120.956 120.956 120.696 0.260 RESID 51 (W): HA 5.373 5.373 4.916 0.457 RESID 51 (W): CA 53.819 53.819 55.363 -1.544 RESID 51 (W): CB 30.432 30.432 30.818 -0.386 RESID 51 (W): H 7.593 7.593 7.288 0.305 RESID 52 (P): HA 4.187 4.187 4.274 -0.087 RESID 52 (P): C 178.771 178.771 177.910 0.861 RESID 52 (P): CA 66.379 66.379 64.939 1.440 RESID 52 (P): CB 32.088 32.088 32.454 -0.366 RESID 53 (K): N 117.078 117.078 117.348 -0.270 RESID 53 (K): HA 3.973 3.973 4.068 -0.095 RESID 53 (K): C 177.324 177.324 178.413 -1.089 RESID 53 (K): CA 59.885 59.885 59.529 0.356 RESID 53 (K): CB 33.461 33.461 31.859 1.602 RESID 53 (K): H 8.716 8.716 8.536 0.180 RESID 54 (D): N 117.718 117.718 118.259 -0.541 RESID 54 (D): HA 4.505 4.505 4.630 -0.125 RESID 54 (D): C 178.760 178.760 177.869 0.891 RESID 54 (D): CA 56.871 56.871 56.139 0.732 RESID 54 (D): CB 41.683 41.683 41.083 0.600 RESID 54 (D): H 7.118 7.118 7.697 -0.579 RESID 55 (K): N 118.047 118.047 120.010 -1.963 RESID 55 (K): HA 3.979 3.979 4.088 -0.109 RESID 55 (K): C 179.406 179.406 178.915 0.491 RESID 55 (K): CA 59.239 59.239 59.192 0.047 RESID 55 (K): CB 32.767 32.767 32.655 0.112 RESID 55 (K): H 7.707 7.707 7.484 0.223 RESID 56 (R): N 119.454 119.454 117.620 1.834 RESID 56 (R): HA 4.118 4.118 4.159 -0.041 RESID 56 (R): C 178.202 178.202 177.856 0.346 RESID 56 (R): CA 58.893 58.893 58.509 0.384 RESID 56 (R): CB 30.577 30.577 29.815 0.762 RESID 56 (R): H 8.357 8.357 7.873 0.484 RESID 57 (E): N 116.713 116.713 118.139 -1.426 RESID 57 (E): HA 4.092 4.092 4.342 -0.250 RESID 57 (E): CA 57.218 57.218 56.494 0.724 RESID 57 (E): CB 29.878 29.878 30.433 -0.555 RESID 57 (E): H 8.115 8.115 7.751 0.364 RESID 58 (K): N 115.386 115.386 117.435 -2.049 RESID 58 (K): HA 3.668 3.668 3.981 -0.313 RESID 58 (K): C 174.596 174.596 174.831 -0.235 RESID 58 (K): CA 57.062 57.062 57.270 -0.208 RESID 58 (K): CB 29.015 29.015 29.769 -0.754 RESID 58 (K): H 7.752 7.752 8.151 -0.399 RESID 59 (V): N 117.088 117.088 118.753 -1.665 RESID 59 (V): HA 4.278 4.278 4.288 -0.010 RESID 59 (V): C 173.825 173.825 173.827 -0.002 RESID 59 (V): CA 60.867 60.867 60.678 0.189 RESID 59 (V): CB 35.120 35.120 34.363 0.757 RESID 59 (V): H 7.468 7.468 7.554 -0.086 RESID 60 (D): N 124.265 124.265 129.339 -5.074 RESID 60 (D): HA 4.510 4.510 4.682 -0.172 RESID 60 (D): C 176.358 176.358 175.415 0.943 RESID 60 (D): CA 54.875 54.875 55.367 -0.492 RESID 60 (D): CB 42.428 42.428 41.167 1.261 RESID 60 (D): H 7.998 7.998 8.519 -0.521 RESID 61 (R): N 120.787 120.787 122.494 -1.707 RESID 61 (R): HA 5.348 5.348 5.226 0.122 RESID 61 (R): C 177.503 177.503 175.633 1.870 RESID 61 (R): CA 55.161 55.161 53.544 1.617 RESID 61 (R): CB 36.924 36.924 34.103 2.821 RESID 61 (R): H 9.166 9.166 8.949 0.217 RESID 62 (C): N 120.884 120.884 122.693 -1.809 RESID 62 (C): HA 5.537 5.537 4.539 0.998 RESID 62 (C): C 177.442 177.442 174.195 3.247 RESID 62 (C): CA 55.070 55.070 59.542 -4.472 RESID 62 (C): CB 38.199 38.199 26.555 11.645 RESID 62 (C): H 8.813 8.813 8.729 0.084 RESID 63 (Y): N 122.099 122.099 124.884 -2.785 RESID 63 (Y): HA 4.991 4.991 5.133 -0.142 RESID 63 (Y): C 173.066 173.066 173.112 -0.046 RESID 63 (Y): CA 56.849 56.849 55.743 1.106 RESID 63 (Y): CB 42.027 42.027 41.024 1.003 RESID 63 (Y): H 9.065 9.065 8.051 1.014 RESID 64 (I): N 119.909 119.909 120.067 -0.158 RESID 64 (I): HA 4.835 4.835 4.498 0.337 RESID 64 (I): C 175.853 175.853 174.733 1.120 RESID 64 (I): CB 41.912 41.912 41.090 0.822 RESID 64 (I): H 8.471 8.471 7.905 0.566 RESID 65 (C): N 121.445 121.445 125.405 -3.960 RESID 65 (C): HA 5.627 5.627 5.153 0.474 RESID 65 (C): C 173.189 173.189 174.115 -0.926 RESID 65 (C): CA 55.479 55.479 56.946 -1.467 RESID 65 (C): CB 49.868 49.868 31.113 18.755 RESID 65 (C): H 8.227 8.227 8.311 -0.084 RESID 66 (N): N 116.965 116.965 120.455 -3.490 RESID 66 (N): HA 4.867 4.867 4.788 0.079 RESID 66 (N): C 176.131 176.131 177.206 -1.075 RESID 66 (N): CA 52.671 52.671 51.854 0.817 RESID 66 (N): CB 37.047 37.047 38.953 -1.906 RESID 66 (N): H 8.851 8.851 8.190 0.661 RESID 67 (N): N 120.024 120.024 118.864 1.160 RESID 67 (N): HA 4.628 4.628 4.801 -0.173 RESID 67 (N): C 177.594 177.594 176.482 1.112 RESID 67 (N): CA 56.696 56.696 55.683 1.013 RESID 67 (N): CB 37.563 37.563 38.272 -0.709 RESID 67 (N): H 8.034 8.034 9.051 -1.017 RESID 68 (E): N 116.745 116.745 117.051 -0.306 RESID 68 (E): HA 4.133 4.133 4.388 -0.255 RESID 68 (E): C 175.401 175.401 175.651 -0.250 RESID 68 (E): CA 57.911 57.911 56.680 1.231 RESID 68 (E): CB 29.601 29.601 29.580 0.021 RESID 68 (E): H 9.147 9.147 8.265 0.882 RESID 69 (K): N 116.160 116.160 116.398 -0.238 RESID 69 (K): HA 3.672 3.672 4.199 -0.527 RESID 69 (K): C 175.378 175.378 176.473 -1.095 RESID 69 (K): CA 58.499 58.499 57.705 0.794 RESID 69 (K): CB 28.959 28.959 30.407 -1.448 RESID 69 (K): H 8.460 8.460 8.344 0.116 RESID 70 (T): N 108.541 108.541 109.722 -1.181 RESID 70 (T): HA 4.359 4.359 4.312 0.047 RESID 70 (T): C 175.227 175.227 174.404 0.823 RESID 70 (T): CA 61.566 61.566 63.323 -1.757 RESID 70 (T): CB 70.002 70.002 70.091 -0.089 RESID 70 (T): H 8.603 8.603 8.284 0.319 RESID 71 (L): N 125.002 125.002 122.834 2.168 RESID 71 (L): HA 4.709 4.709 4.703 0.006 RESID 71 (L): C 174.270 174.270 174.511 -0.241 RESID 71 (L): CA 55.425 55.425 54.011 1.414 RESID 71 (L): CB 44.679 44.679 44.605 0.074 RESID 71 (L): H 7.928 7.928 7.805 0.123 RESID 72 (C): N 122.098 122.098 121.503 0.595 RESID 72 (C): HA 5.864 5.864 5.231 0.633 RESID 72 (C): C 174.001 174.001 174.484 -0.483 RESID 72 (C): CA 55.301 55.301 57.307 -2.006 RESID 72 (C): CB 51.331 51.331 32.296 19.035 RESID 72 (C): H 8.595 8.595 8.823 -0.228 RESID 73 (T): N 113.928 113.928 116.003 -2.075 RESID 73 (T): HA 4.224 4.224 4.307 -0.083 RESID 73 (T): C 173.785 173.785 174.999 -1.214 RESID 73 (T): CA 63.047 63.047 62.786 0.261 RESID 73 (T): CB 70.775 70.775 69.385 1.389 RESID 73 (T): H 8.975 8.975 8.706 0.269 RESID 74 (S): N 116.660 116.660 119.512 -2.852 RESID 74 (S): HA 4.353 4.353 4.332 0.021 RESID 74 (S): C 175.264 175.264 175.938 -0.674 RESID 74 (S): CA 58.287 58.287 57.912 0.375 RESID 74 (S): CB 64.606 64.606 64.424 0.182 RESID 74 (S): H 8.285 8.285 8.541 -0.256 RESID 75 (V): N 121.894 121.894 123.658 -1.764 RESID 75 (V): HA 3.700 3.700 3.608 0.092 RESID 75 (V): C 174.200 174.200 175.532 -1.332 RESID 75 (V): CA 62.391 62.391 63.662 -1.271 RESID 75 (V): CB 32.342 32.342 31.367 0.975 RESID 75 (V): H 7.632 7.632 8.128 -0.496 N HA C CA CB H RESID 3 (P): ----- -0.036 1.303 0.273 -0.200 ----- RESID 4 (S): -0.860 -0.109 0.054 0.837 -1.593 0.427 RESID 5 (A): 2.165 0.162 0.938 -1.072 0.243 -0.064 RESID 6 (D): 2.910 -0.081 -1.127 -0.434 0.183 0.064 RESID 7 (Q): 0.244 -0.015 -0.195 0.269 0.563 0.117 RESID 8 (V): -2.057 0.219 -0.617 -0.856 0.563 0.213 RESID 9 (R): 0.865 -0.172 0.746 1.080 0.025 -0.168 RESID 10 (Y): 5.076 -0.080 -0.707 -1.177 0.256 -0.317 RESID 11 (N): 0.005 0.111 0.143 ----- -2.462 -0.228 RESID 12 (Y): 7.580 0.203 -3.148 -0.892 0.464 0.480 RESID 13 (T): 5.555 -0.133 -0.885 0.327 -1.335 -0.896 RESID 14 (E): 2.817 -0.300 1.881 1.815 -0.876 0.018 RESID 15 (L): 2.707 -0.403 ----- 2.110 -3.297 0.607 RESID 16 (P): ----- -0.067 0.020 0.302 0.138 ----- RESID 17 (N): -3.156 -0.049 0.533 0.051 -0.248 -0.630 RESID 18 (G): 1.442 ----- -0.279 0.194 ----- 0.454 RESID 19 (E): -0.930 -0.050 0.336 0.203 0.411 -0.561 RESID 20 (Y): 2.582 -0.324 1.760 0.514 -1.580 0.076 RESID 21 (C): 3.861 -0.219 -1.245 -1.600 11.902 0.583 RESID 22 (Y): -2.347 0.165 -2.488 -2.204 -1.435 1.139 RESID 23 (T): -1.053 -0.485 ----- -0.586 -1.510 -0.572 RESID 24 (P): ----- -0.442 -0.267 1.766 -0.448 ----- RESID 25 (R): -1.636 -0.231 0.398 1.748 -0.179 0.227 RESID 26 (R): 3.475 -0.218 1.516 3.037 -2.970 0.776 RESID 27 (R): -0.411 0.430 -0.226 ----- 0.611 0.004 RESID 28 (C): -4.998 0.511 0.630 -3.734 18.186 -0.561 RESID 29 (T): -2.076 0.030 0.306 -0.040 0.947 1.489 RESID 30 (S): -0.154 -0.137 1.020 0.029 -1.228 -0.161 RESID 31 (A): -1.515 -0.366 0.387 1.323 -0.931 0.351 RESID 32 (D): -2.003 -0.043 0.821 -0.403 -0.691 -0.418 RESID 33 (Q): -0.141 -0.255 -0.449 -0.680 0.606 -0.214 RESID 34 (C): -3.213 0.769 -0.959 -4.317 11.695 -0.095 RESID 35 (C): -7.647 0.355 -2.194 -5.965 13.756 0.949 RESID 36 (R): -4.427 -0.647 ----- -0.080 -0.825 0.502 RESID 37 (P): ----- -0.247 -0.669 -0.549 -0.589 ----- RESID 38 (Y): 0.058 -0.119 0.622 0.097 0.222 0.054 RESID 39 (D): 0.156 -0.095 0.532 -2.143 -2.525 0.456 RESID 40 (T): -0.759 -0.081 0.494 -0.902 -0.185 -0.375 RESID 41 (T): -0.040 0.129 1.385 1.149 0.166 0.737 RESID 42 (A): 0.016 0.065 1.043 -0.803 0.722 -0.865 RESID 43 (A): 4.498 -0.162 -0.867 0.385 1.733 -0.393 RESID 44 (F): 0.692 0.160 -2.026 0.122 0.933 1.084 RESID 45 (H): 2.666 0.686 -0.113 -0.603 2.402 -0.009 RESID 46 (G): -1.347 ----- -2.945 -0.060 ----- -0.144 RESID 47 (C): -4.243 0.064 -1.160 -4.057 15.403 -0.083 RESID 48 (G): 0.737 ----- 1.485 1.710 ----- 0.106 RESID 49 (R): 5.070 0.098 -1.015 -0.916 -0.512 0.761 RESID 50 (I): -3.076 -0.100 0.187 1.060 0.544 -0.551 RESID 51 (W): 0.260 0.457 ----- -1.544 -0.386 0.305 RESID 52 (P): ----- -0.087 0.861 1.440 -0.366 ----- RESID 53 (K): -0.270 -0.095 -1.089 0.356 1.602 0.180 RESID 54 (D): -0.541 -0.125 0.891 0.732 0.600 -0.579 RESID 55 (K): -1.963 -0.109 0.491 0.047 0.112 0.223 RESID 56 (R): 1.834 -0.041 0.346 0.384 0.762 0.484 RESID 57 (E): -1.426 -0.250 ----- 0.724 -0.555 0.364 RESID 58 (K): -2.049 -0.313 -0.235 -0.208 -0.754 -0.399 RESID 59 (V): -1.665 -0.010 -0.002 0.189 0.757 -0.086 RESID 60 (D): -5.074 -0.172 0.943 -0.492 1.261 -0.521 RESID 61 (R): -1.707 0.122 1.870 1.617 2.821 0.217 RESID 62 (C): -1.809 0.998 3.247 -4.472 11.645 0.084 RESID 63 (Y): -2.785 -0.142 -0.046 1.106 1.003 1.014 RESID 64 (I): -0.158 0.337 1.120 ----- 0.822 0.566 RESID 65 (C): -3.960 0.474 -0.926 -1.467 18.755 -0.084 RESID 66 (N): -3.490 0.079 -1.075 0.817 -1.906 0.661 RESID 67 (N): 1.160 -0.173 1.112 1.013 -0.709 -1.017 RESID 68 (E): -0.306 -0.255 -0.250 1.231 0.021 0.882 RESID 69 (K): -0.238 -0.527 -1.095 0.794 -1.448 0.116 RESID 70 (T): -1.181 0.047 0.823 -1.757 -0.089 0.319 RESID 71 (L): 2.168 0.006 -0.241 1.414 0.074 0.123 RESID 72 (C): 0.595 0.633 -0.483 -2.006 19.035 -0.228 RESID 73 (T): -2.075 -0.083 -1.214 0.261 1.389 0.269 RESID 74 (S): -2.852 0.021 -0.674 0.375 0.182 -0.256 RESID 75 (V): -1.764 0.092 -1.332 -1.271 0.975 -0.496 DATA CS_STAT_INFO N RMS: 2.754 ppm Count: 69 Average Difference: 0.296 +/- 2.758 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 77 Average Difference: 0.003 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 1.168 ppm Count: 68 Average Difference: 0.029 +/- 1.176 ppm DATA CS_STAT_INFO CA RMS: 1.613 ppm Count: 71 Average Difference: 0.199 +/- 1.612 ppm DATA CS_STAT_INFO CB RMS: 5.271 ppm Count: 71 Average Difference: -1.587 +/- 5.063 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 69 Average Difference: -0.105 +/- 0.523 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.088 117.088 115.974 1.114 RESID 2 (T): HA 4.647 4.647 4.617 0.030 RESID 2 (T): CA 60.100 60.100 60.033 0.067 RESID 2 (T): CB 69.896 69.896 69.562 0.334 RESID 2 (T): H 8.589 8.589 7.844 0.745 RESID 3 (P): HA 4.491 4.491 4.494 -0.003 RESID 3 (P): C 176.612 176.612 175.400 1.212 RESID 3 (P): CA 63.242 63.242 62.980 0.263 RESID 3 (P): CB 32.265 32.265 32.446 -0.181 RESID 4 (S): N 115.809 115.809 116.680 -0.871 RESID 4 (S): HA 4.462 4.462 4.585 -0.123 RESID 4 (S): C 174.858 174.858 174.859 -0.001 RESID 4 (S): CA 58.094 58.094 57.206 0.888 RESID 4 (S): CB 64.309 64.309 66.026 -1.717 RESID 4 (S): H 8.221 8.221 7.821 0.400 RESID 5 (A): N 125.967 125.967 124.395 1.572 RESID 5 (A): HA 4.222 4.222 4.133 0.089 RESID 5 (A): C 178.703 178.703 178.257 0.446 RESID 5 (A): CA 53.717 53.717 54.743 -1.026 RESID 5 (A): CB 18.682 18.682 18.390 0.292 RESID 5 (A): H 8.586 8.586 8.743 -0.157 RESID 6 (D): N 118.445 118.445 116.788 1.657 RESID 6 (D): HA 4.389 4.389 4.486 -0.097 RESID 6 (D): C 177.831 177.831 178.602 -0.771 RESID 6 (D): CA 55.739 55.739 56.233 -0.494 RESID 6 (D): CB 40.830 40.830 40.680 0.150 RESID 6 (D): H 8.241 8.241 8.321 -0.080 RESID 7 (Q): N 117.860 117.860 117.636 0.224 RESID 7 (Q): HA 4.212 4.212 4.143 0.069 RESID 7 (Q): C 176.776 176.776 177.191 -0.415 RESID 7 (Q): CA 58.131 58.131 58.421 -0.290 RESID 7 (Q): CB 29.842 29.842 29.298 0.544 RESID 7 (Q): H 8.210 8.210 8.147 0.063 RESID 8 (V): N 108.579 108.579 110.431 -1.852 RESID 8 (V): HA 4.378 4.378 4.097 0.281 RESID 8 (V): C 174.825 174.825 175.796 -0.971 RESID 8 (V): CA 59.994 59.994 61.284 -1.290 RESID 8 (V): CB 30.694 30.694 30.827 -0.133 RESID 8 (V): H 7.275 7.275 7.072 0.203 RESID 9 (R): N 121.186 121.186 119.867 1.319 RESID 9 (R): HA 4.185 4.185 4.410 -0.225 RESID 9 (R): C 176.196 176.196 175.545 0.651 RESID 9 (R): CA 57.023 57.023 56.235 0.788 RESID 9 (R): CB 31.469 31.469 31.457 0.012 RESID 9 (R): H 7.196 7.196 7.298 -0.102 RESID 10 (Y): N 119.087 119.087 114.727 4.360 RESID 10 (Y): HA 5.083 5.083 5.291 -0.208 RESID 10 (Y): C 173.055 173.055 173.239 -0.184 RESID 10 (Y): CA 54.637 54.637 55.825 -1.188 RESID 10 (Y): CB 41.175 41.175 41.819 -0.644 RESID 10 (Y): H 7.599 7.599 7.972 -0.373 RESID 11 (N): N 118.812 118.812 118.551 0.261 RESID 11 (N): HA 4.760 4.760 4.665 0.095 RESID 11 (N): C 174.212 174.212 174.097 0.115 RESID 11 (N): CB 39.171 39.171 41.598 -2.427 RESID 11 (N): H 8.605 8.605 8.793 -0.188 RESID 12 (Y): N 130.156 130.156 123.047 7.109 RESID 12 (Y): HA 4.892 4.892 4.683 0.209 RESID 12 (Y): C 173.280 173.280 176.172 -2.892 RESID 12 (Y): CA 57.951 57.951 58.865 -0.914 RESID 12 (Y): CB 38.465 38.465 38.090 0.375 RESID 12 (Y): H 9.064 9.064 8.559 0.505 RESID 13 (T): N 122.015 122.015 117.171 4.844 RESID 13 (T): HA 4.554 4.554 4.645 -0.091 RESID 13 (T): C 172.136 172.136 173.235 -1.099 RESID 13 (T): CA 60.106 60.106 59.506 0.600 RESID 13 (T): CB 70.333 70.333 71.541 -1.208 RESID 13 (T): H 7.546 7.546 8.521 -0.975 RESID 14 (E): N 122.711 122.711 119.624 3.087 RESID 14 (E): HA 3.777 3.777 4.135 -0.358 RESID 14 (E): C 177.329 177.329 175.683 1.646 RESID 14 (E): CA 57.385 57.385 55.557 1.828 RESID 14 (E): CB 30.200 30.200 31.190 -0.990 RESID 14 (E): H 8.347 8.347 8.323 0.024 RESID 15 (L): N 124.320 124.320 122.403 1.917 RESID 15 (L): HA 4.465 4.465 4.820 -0.355 RESID 15 (L): CA 53.561 53.561 51.610 1.951 RESID 15 (L): CB 40.371 40.371 43.546 -3.175 RESID 15 (L): H 9.075 9.075 8.614 0.461 RESID 16 (P): HA 4.256 4.256 4.365 -0.109 RESID 16 (P): C 176.513 176.513 176.812 -0.299 RESID 16 (P): CA 65.263 65.263 64.765 0.498 RESID 16 (P): CB 31.678 31.678 31.719 -0.041 RESID 17 (N): N 112.004 112.004 115.179 -3.175 RESID 17 (N): HA 4.544 4.544 4.597 -0.053 RESID 17 (N): C 176.680 176.680 176.150 0.530 RESID 17 (N): CA 52.734 52.734 52.675 0.059 RESID 17 (N): CB 37.357 37.357 37.628 -0.271 RESID 17 (N): H 7.424 7.424 8.055 -0.631 RESID 18 (G): N 108.662 108.662 107.275 1.387 RESID 18 (G): C 174.170 174.170 174.420 -0.250 RESID 18 (G): CA 45.189 45.189 44.991 0.198 RESID 18 (G): H 8.209 8.209 7.773 0.436 RESID 19 (E): N 119.752 119.752 120.663 -0.911 RESID 19 (E): HA 4.478 4.478 4.526 -0.048 RESID 19 (E): C 176.133 176.133 175.801 0.332 RESID 19 (E): CA 55.160 55.160 54.888 0.272 RESID 19 (E): CB 31.300 31.300 30.895 0.405 RESID 19 (E): H 7.613 7.613 8.139 -0.526 RESID 20 (Y): N 120.277 120.277 117.245 3.032 RESID 20 (Y): HA 4.203 4.203 4.511 -0.308 RESID 20 (Y): C 176.660 176.660 175.358 1.302 RESID 20 (Y): CA 61.120 61.120 60.526 0.594 RESID 20 (Y): CB 39.115 39.115 40.460 -1.345 RESID 20 (Y): H 8.691 8.691 8.705 -0.014 RESID 21 (C): N 115.649 115.649 113.123 2.526 RESID 21 (C): HA 4.441 4.441 4.618 -0.177 RESID 21 (C): C 171.918 171.918 172.849 -0.931 RESID 21 (C): CA 55.104 55.104 56.511 -1.407 RESID 21 (C): CB 41.783 41.783 29.851 11.932 RESID 21 (C): H 8.051 8.051 7.455 0.596 RESID 22 (Y): N 120.251 120.251 122.076 -1.825 RESID 22 (Y): HA 4.916 4.916 4.754 0.162 RESID 22 (Y): C 174.482 174.482 176.427 -1.945 RESID 22 (Y): CA 55.333 55.333 57.009 -1.676 RESID 22 (Y): CB 37.509 37.509 38.870 -1.361 RESID 22 (Y): H 9.515 9.515 8.541 0.974 RESID 23 (T): N 117.046 117.046 117.744 -0.698 RESID 23 (T): HA 3.577 3.577 4.018 -0.441 RESID 23 (T): CA 60.603 60.603 61.231 -0.628 RESID 23 (T): CB 66.902 66.902 68.467 -1.565 RESID 23 (T): H 8.049 8.049 8.613 -0.564 RESID 24 (P): HA 3.813 3.813 4.193 -0.380 RESID 24 (P): C 176.768 176.768 176.889 -0.121 RESID 24 (P): CA 65.026 65.026 63.147 1.879 RESID 24 (P): CB 31.597 31.597 32.137 -0.540 RESID 25 (R): N 112.632 112.632 112.731 -0.099 RESID 25 (R): HA 3.738 3.738 3.916 -0.178 RESID 25 (R): C 175.661 175.661 174.852 0.809 RESID 25 (R): CA 59.482 59.482 57.783 1.699 RESID 25 (R): CB 27.713 27.713 28.021 -0.308 RESID 25 (R): H 9.026 9.026 8.872 0.154 RESID 26 (R): N 122.605 122.605 119.088 3.517 RESID 26 (R): HA 4.271 4.271 4.484 -0.213 RESID 26 (R): C 176.575 176.575 175.005 1.570 RESID 26 (R): CA 56.864 56.864 53.809 3.055 RESID 26 (R): CB 30.409 30.409 33.429 -3.020 RESID 26 (R): H 8.351 8.351 7.588 0.763 RESID 27 (R): N 123.927 123.927 124.645 -0.718 RESID 27 (R): HA 4.779 4.779 4.376 0.403 RESID 27 (R): C 175.533 175.533 175.705 -0.172 RESID 27 (R): CB 30.596 30.596 29.575 1.021 RESID 27 (R): H 8.488 8.488 8.489 -0.001 RESID 28 (C): N 117.880 117.880 121.894 -4.014 RESID 28 (C): HA 5.280 5.280 4.737 0.543 RESID 28 (C): C 173.693 173.693 174.048 -0.355 RESID 28 (C): CA 53.207 53.207 56.392 -3.186 RESID 28 (C): CB 48.562 48.562 31.484 17.078 RESID 28 (C): H 8.165 8.165 8.592 -0.427 RESID 29 (T): N 111.260 111.260 114.463 -3.203 RESID 29 (T): HA 4.510 4.510 4.531 -0.021 RESID 29 (T): C 174.605 174.605 174.569 0.036 RESID 29 (T): CA 61.935 61.935 62.045 -0.110 RESID 29 (T): CB 70.119 70.119 69.543 0.576 RESID 29 (T): H 9.863 9.863 8.875 0.988 RESID 30 (S): N 116.499 116.499 118.077 -1.578 RESID 30 (S): HA 4.621 4.621 4.773 -0.152 RESID 30 (S): C 174.756 174.756 173.678 1.078 RESID 30 (S): CA 56.770 56.770 56.625 0.145 RESID 30 (S): CB 65.163 65.163 66.375 -1.212 RESID 30 (S): H 7.842 7.842 7.731 0.111 RESID 31 (A): N 126.961 126.961 127.786 -0.825 RESID 31 (A): HA 3.803 3.803 4.162 -0.359 RESID 31 (A): C 178.519 178.519 178.149 0.370 RESID 31 (A): CA 55.677 55.677 54.317 1.360 RESID 31 (A): CB 17.686 17.686 18.553 -0.867 RESID 31 (A): H 9.143 9.143 8.842 0.301 RESID 32 (D): N 114.156 114.156 116.019 -1.863 RESID 32 (D): HA 4.434 4.434 4.467 -0.033 RESID 32 (D): C 178.382 178.382 177.460 0.922 RESID 32 (D): CA 56.149 56.149 56.793 -0.644 RESID 32 (D): CB 40.100 40.100 40.971 -0.871 RESID 32 (D): H 8.090 8.090 8.560 -0.470 RESID 33 (Q): N 116.824 116.824 117.002 -0.178 RESID 33 (Q): HA 3.863 3.863 4.167 -0.304 RESID 33 (Q): C 176.437 176.437 176.844 -0.407 RESID 33 (Q): CA 57.098 57.098 57.422 -0.324 RESID 33 (Q): CB 29.902 29.902 29.422 0.480 RESID 33 (Q): H 7.325 7.325 7.536 -0.211 RESID 34 (C): N 116.791 116.791 120.312 -3.521 RESID 34 (C): HA 4.988 4.988 4.344 0.644 RESID 34 (C): C 174.705 174.705 175.670 -0.965 RESID 34 (C): CA 54.699 54.699 58.956 -4.257 RESID 34 (C): CB 37.952 37.952 26.164 11.788 RESID 34 (C): H 7.392 7.392 7.488 -0.096 RESID 35 (C): N 120.838 120.838 128.845 -8.007 RESID 35 (C): HA 4.500 4.500 4.150 0.350 RESID 35 (C): C 172.770 172.770 175.179 -2.409 RESID 35 (C): CA 55.169 55.169 60.678 -5.508 RESID 35 (C): CB 40.170 40.170 26.307 13.863 RESID 35 (C): H 9.263 9.263 8.181 1.082 RESID 36 (R): N 120.291 120.291 124.216 -3.925 RESID 36 (R): HA 3.977 3.977 4.613 -0.636 RESID 36 (R): CA 53.859 53.859 54.540 -0.681 RESID 36 (R): CB 29.409 29.409 30.694 -1.285 RESID 36 (R): H 9.008 9.008 8.495 0.513 RESID 37 (P): HA 4.620 4.620 4.860 -0.240 RESID 37 (P): C 175.468 175.468 176.361 -0.893 RESID 37 (P): CA 61.922 61.922 62.417 -0.495 RESID 37 (P): CB 32.245 32.245 32.735 -0.490 RESID 38 (Y): N 120.939 120.939 121.015 -0.076 RESID 38 (Y): HA 4.019 4.019 4.166 -0.147 RESID 38 (Y): C 175.921 175.921 175.276 0.645 RESID 38 (Y): CA 60.973 60.973 60.789 0.184 RESID 38 (Y): CB 39.274 39.274 39.057 0.217 RESID 38 (Y): H 8.008 8.008 7.927 0.081 RESID 39 (D): N 116.741 116.741 116.618 0.123 RESID 39 (D): HA 4.886 4.886 4.994 -0.108 RESID 39 (D): C 176.845 176.845 176.390 0.455 RESID 39 (D): CA 51.757 51.757 54.089 -2.332 RESID 39 (D): CB 40.339 40.339 42.485 -2.146 RESID 39 (D): H 8.488 8.488 8.057 0.431 RESID 40 (T): N 113.915 113.915 116.367 -2.452 RESID 40 (T): HA 4.350 4.350 4.393 -0.043 RESID 40 (T): C 176.048 176.048 176.519 -0.471 RESID 40 (T): CA 63.336 63.336 65.215 -1.879 RESID 40 (T): CB 68.620 68.620 68.960 -0.340 RESID 40 (T): H 8.244 8.244 8.627 -0.383 RESID 41 (T): N 113.431 113.431 115.518 -2.087 RESID 41 (T): HA 4.506 4.506 4.264 0.242 RESID 41 (T): C 175.519 175.519 174.309 1.210 RESID 41 (T): CA 63.401 63.401 63.300 0.101 RESID 41 (T): CB 69.298 69.298 68.680 0.618 RESID 41 (T): H 8.547 8.547 8.050 0.497 RESID 42 (A): N 122.783 122.783 121.789 0.994 RESID 42 (A): HA 4.671 4.671 4.690 -0.019 RESID 42 (A): C 176.849 176.849 175.462 1.387 RESID 42 (A): CA 51.909 51.909 51.646 0.263 RESID 42 (A): CB 21.954 21.954 20.444 1.510 RESID 42 (A): H 7.218 7.218 7.948 -0.730 RESID 43 (A): N 123.174 123.174 120.615 2.559 RESID 43 (A): HA 4.883 4.883 4.882 0.001 RESID 43 (A): C 173.998 173.998 174.910 -0.912 RESID 43 (A): CA 51.764 51.764 52.380 -0.616 RESID 43 (A): CB 23.357 23.357 20.744 2.613 RESID 43 (A): H 7.744 7.744 7.376 0.368 RESID 44 (F): N 114.138 114.138 114.126 0.012 RESID 44 (F): HA 5.230 5.230 5.084 0.146 RESID 44 (F): C 171.217 171.217 173.027 -1.810 RESID 44 (F): CA 56.190 56.190 56.274 -0.084 RESID 44 (F): CB 42.248 42.248 41.711 0.537 RESID 44 (F): H 9.001 9.001 7.975 1.026 RESID 45 (H): N 117.879 117.879 115.632 2.247 RESID 45 (H): HA 5.535 5.535 5.084 0.451 RESID 45 (H): C 173.904 173.904 174.306 -0.402 RESID 45 (H): CA 53.226 53.226 53.915 -0.689 RESID 45 (H): CB 35.631 35.631 33.053 2.578 RESID 45 (H): H 8.221 8.221 8.325 -0.104 RESID 46 (G): N 104.953 104.953 105.895 -0.942 RESID 46 (G): C 168.387 168.387 171.141 -2.754 RESID 46 (G): CA 44.804 44.804 45.080 -0.276 RESID 46 (G): H 7.605 7.605 7.810 -0.205 RESID 47 (C): N 117.423 117.423 121.996 -4.573 RESID 47 (C): HA 5.086 5.086 5.383 -0.297 RESID 47 (C): C 174.451 174.451 175.708 -1.257 RESID 47 (C): CA 54.199 54.199 58.031 -3.832 RESID 47 (C): CB 42.627 42.627 27.407 15.220 RESID 47 (C): H 8.417 8.417 8.513 -0.096 RESID 48 (G): N 113.477 113.477 114.894 -1.417 RESID 48 (G): C 173.222 173.222 171.658 1.564 RESID 48 (G): CA 46.863 46.863 45.656 1.207 RESID 48 (G): H 9.179 9.179 9.334 -0.155 RESID 49 (R): N 124.846 124.846 119.919 4.927 RESID 49 (R): HA 4.885 4.885 4.745 0.140 RESID 49 (R): C 174.582 174.582 175.447 -0.865 RESID 49 (R): CA 54.256 54.256 55.478 -1.222 RESID 49 (R): CB 30.440 30.440 31.019 -0.579 RESID 49 (R): H 9.122 9.122 8.403 0.719 RESID 50 (I): N 115.179 115.179 118.561 -3.382 RESID 50 (I): HA 3.931 3.931 4.114 -0.183 RESID 50 (I): C 175.396 175.396 175.299 0.097 RESID 50 (I): CA 62.264 62.264 61.023 1.241 RESID 50 (I): CB 38.319 38.319 37.892 0.427 RESID 50 (I): H 7.717 7.717 8.296 -0.579 RESID 51 (W): N 120.956 120.956 121.485 -0.529 RESID 51 (W): HA 5.373 5.373 5.004 0.369 RESID 51 (W): CA 53.819 53.819 55.054 -1.235 RESID 51 (W): CB 30.432 30.432 31.125 -0.693 RESID 51 (W): H 7.593 7.593 7.329 0.264 RESID 52 (P): HA 4.187 4.187 4.269 -0.082 RESID 52 (P): C 178.771 178.771 178.244 0.527 RESID 52 (P): CA 66.379 66.379 65.174 1.205 RESID 52 (P): CB 32.088 32.088 32.309 -0.221 RESID 53 (K): N 117.078 117.078 118.954 -1.876 RESID 53 (K): HA 3.973 3.973 4.077 -0.104 RESID 53 (K): C 177.324 177.324 178.831 -1.507 RESID 53 (K): CA 59.885 59.885 59.840 0.045 RESID 53 (K): CB 33.461 33.461 31.715 1.746 RESID 53 (K): H 8.716 8.716 8.527 0.189 RESID 54 (D): N 117.718 117.718 117.414 0.304 RESID 54 (D): HA 4.505 4.505 4.553 -0.048 RESID 54 (D): C 178.760 178.760 178.273 0.487 RESID 54 (D): CA 56.871 56.871 56.948 -0.077 RESID 54 (D): CB 41.683 41.683 40.269 1.414 RESID 54 (D): H 7.118 7.118 8.661 -1.543 RESID 55 (K): N 118.047 118.047 119.663 -1.616 RESID 55 (K): HA 3.979 3.979 4.130 -0.151 RESID 55 (K): C 179.406 179.406 178.240 1.166 RESID 55 (K): CA 59.239 59.239 58.517 0.722 RESID 55 (K): CB 32.767 32.767 32.403 0.364 RESID 55 (K): H 7.707 7.707 7.338 0.368 RESID 56 (R): N 119.454 119.454 117.508 1.946 RESID 56 (R): HA 4.118 4.118 4.180 -0.062 RESID 56 (R): C 178.202 178.202 177.934 0.268 RESID 56 (R): CA 58.893 58.893 58.416 0.477 RESID 56 (R): CB 30.577 30.577 30.241 0.336 RESID 56 (R): H 8.357 8.357 7.951 0.406 RESID 57 (E): N 116.713 116.713 117.433 -0.720 RESID 57 (E): HA 4.092 4.092 4.300 -0.208 RESID 57 (E): CA 57.218 57.218 56.554 0.664 RESID 57 (E): CB 29.878 29.878 29.998 -0.120 RESID 57 (E): H 8.115 8.115 7.521 0.594 RESID 58 (K): N 115.386 115.386 117.263 -1.877 RESID 58 (K): HA 3.668 3.668 3.959 -0.291 RESID 58 (K): C 174.596 174.596 174.859 -0.263 RESID 58 (K): CA 57.062 57.062 57.104 -0.042 RESID 58 (K): CB 29.015 29.015 30.095 -1.080 RESID 58 (K): H 7.752 7.752 7.893 -0.141 RESID 59 (V): N 117.088 117.088 120.758 -3.670 RESID 59 (V): HA 4.278 4.278 4.230 0.048 RESID 59 (V): C 173.825 173.825 173.627 0.198 RESID 59 (V): CA 60.867 60.867 59.547 1.321 RESID 59 (V): CB 35.120 35.120 33.577 1.543 RESID 59 (V): H 7.468 7.468 7.577 -0.109 RESID 60 (D): N 124.265 124.265 126.875 -2.610 RESID 60 (D): HA 4.510 4.510 4.591 -0.081 RESID 60 (D): C 176.358 176.358 175.417 0.941 RESID 60 (D): CA 54.875 54.875 54.126 0.749 RESID 60 (D): CB 42.428 42.428 41.105 1.323 RESID 60 (D): H 7.998 7.998 8.450 -0.452 RESID 61 (R): N 120.787 120.787 120.365 0.422 RESID 61 (R): HA 5.348 5.348 5.114 0.234 RESID 61 (R): C 177.503 177.503 175.044 2.459 RESID 61 (R): CA 55.161 55.161 54.047 1.113 RESID 61 (R): CB 36.924 36.924 35.346 1.578 RESID 61 (R): H 9.166 9.166 8.761 0.405 RESID 62 (C): N 120.884 120.884 120.896 -0.012 RESID 62 (C): HA 5.537 5.537 4.716 0.821 RESID 62 (C): C 177.442 177.442 174.185 3.257 RESID 62 (C): CA 55.070 55.070 58.821 -3.751 RESID 62 (C): CB 38.199 38.199 26.627 11.572 RESID 62 (C): H 8.813 8.813 8.603 0.210 RESID 63 (Y): N 122.099 122.099 125.722 -3.623 RESID 63 (Y): HA 4.991 4.991 5.150 -0.159 RESID 63 (Y): C 173.066 173.066 173.015 0.051 RESID 63 (Y): CA 56.849 56.849 55.591 1.258 RESID 63 (Y): CB 42.027 42.027 40.936 1.091 RESID 63 (Y): H 9.065 9.065 8.293 0.772 RESID 64 (I): N 119.909 119.909 120.133 -0.224 RESID 64 (I): HA 4.835 4.835 4.493 0.342 RESID 64 (I): C 175.853 175.853 174.606 1.247 RESID 64 (I): CB 41.912 41.912 41.517 0.395 RESID 64 (I): H 8.471 8.471 7.887 0.584 RESID 65 (C): N 121.445 121.445 125.002 -3.557 RESID 65 (C): HA 5.627 5.627 5.174 0.453 RESID 65 (C): C 173.189 173.189 174.218 -1.029 RESID 65 (C): CA 55.479 55.479 57.122 -1.643 RESID 65 (C): CB 49.868 49.868 31.012 18.856 RESID 65 (C): H 8.227 8.227 8.006 0.221 RESID 66 (N): N 116.965 116.965 120.804 -3.839 RESID 66 (N): HA 4.867 4.867 4.835 0.032 RESID 66 (N): C 176.131 176.131 177.267 -1.136 RESID 66 (N): CA 52.671 52.671 52.168 0.503 RESID 66 (N): CB 37.047 37.047 39.051 -2.004 RESID 66 (N): H 8.851 8.851 8.202 0.649 RESID 67 (N): N 120.024 120.024 117.858 2.166 RESID 67 (N): HA 4.628 4.628 4.683 -0.055 RESID 67 (N): C 177.594 177.594 176.188 1.406 RESID 67 (N): CA 56.696 56.696 55.988 0.708 RESID 67 (N): CB 37.563 37.563 38.388 -0.825 RESID 67 (N): H 8.034 8.034 8.763 -0.729 RESID 68 (E): N 116.745 116.745 118.473 -1.728 RESID 68 (E): HA 4.133 4.133 4.324 -0.191 RESID 68 (E): C 175.401 175.401 175.555 -0.154 RESID 68 (E): CA 57.911 57.911 56.587 1.325 RESID 68 (E): CB 29.601 29.601 29.263 0.338 RESID 68 (E): H 9.147 9.147 8.233 0.914 RESID 69 (K): N 116.160 116.160 116.534 -0.374 RESID 69 (K): HA 3.672 3.672 4.228 -0.556 RESID 69 (K): C 175.378 175.378 176.645 -1.267 RESID 69 (K): CA 58.499 58.499 57.753 0.746 RESID 69 (K): CB 28.959 28.959 30.435 -1.476 RESID 69 (K): H 8.460 8.460 8.329 0.131 RESID 70 (T): N 108.541 108.541 109.489 -0.948 RESID 70 (T): HA 4.359 4.359 4.289 0.070 RESID 70 (T): C 175.227 175.227 174.510 0.717 RESID 70 (T): CA 61.566 61.566 63.260 -1.694 RESID 70 (T): CB 70.002 70.002 69.921 0.080 RESID 70 (T): H 8.603 8.603 8.247 0.356 RESID 71 (L): N 125.002 125.002 122.345 2.657 RESID 71 (L): HA 4.709 4.709 4.683 0.026 RESID 71 (L): C 174.270 174.270 174.511 -0.241 RESID 71 (L): CA 55.425 55.425 54.438 0.987 RESID 71 (L): CB 44.679 44.679 45.047 -0.368 RESID 71 (L): H 7.928 7.928 7.835 0.093 RESID 72 (C): N 122.098 122.098 120.296 1.802 RESID 72 (C): HA 5.864 5.864 5.250 0.614 RESID 72 (C): C 174.001 174.001 174.695 -0.694 RESID 72 (C): CA 55.301 55.301 57.570 -2.269 RESID 72 (C): CB 51.331 51.331 32.016 19.315 RESID 72 (C): H 8.595 8.595 8.690 -0.095 RESID 73 (T): N 113.928 113.928 115.962 -2.034 RESID 73 (T): HA 4.224 4.224 4.357 -0.133 RESID 73 (T): C 173.785 173.785 175.430 -1.645 RESID 73 (T): CA 63.047 63.047 62.719 0.328 RESID 73 (T): CB 70.775 70.775 69.536 1.239 RESID 73 (T): H 8.975 8.975 8.395 0.580 RESID 74 (S): N 116.660 116.660 115.827 0.833 RESID 74 (S): HA 4.353 4.353 4.253 0.100 RESID 74 (S): C 175.264 175.264 175.719 -0.455 RESID 74 (S): CA 58.287 58.287 57.548 0.739 RESID 74 (S): CB 64.606 64.606 63.938 0.668 RESID 74 (S): H 8.285 8.285 8.520 -0.235 RESID 75 (V): N 121.894 121.894 121.400 0.494 RESID 75 (V): HA 3.700 3.700 3.429 0.271 RESID 75 (V): C 174.200 174.200 174.667 -0.467 RESID 75 (V): CA 62.391 62.391 62.761 -0.370 RESID 75 (V): CB 32.342 32.342 31.861 0.481 RESID 75 (V): H 7.632 7.632 8.279 -0.647 N HA C CA CB H RESID 3 (P): ----- -0.003 1.212 0.263 -0.181 ----- RESID 4 (S): -0.871 -0.123 -0.001 0.888 -1.717 0.400 RESID 5 (A): 1.572 0.089 0.446 -1.026 0.292 -0.157 RESID 6 (D): 1.657 -0.097 -0.771 -0.494 0.150 -0.080 RESID 7 (Q): 0.224 0.069 -0.415 -0.290 0.544 0.063 RESID 8 (V): -1.852 0.281 -0.971 -1.290 -0.133 0.203 RESID 9 (R): 1.319 -0.225 0.651 0.788 0.012 -0.102 RESID 10 (Y): 4.360 -0.208 -0.184 -1.188 -0.644 -0.373 RESID 11 (N): 0.261 0.095 0.115 ----- -2.427 -0.188 RESID 12 (Y): 7.109 0.209 -2.892 -0.914 0.375 0.505 RESID 13 (T): 4.844 -0.091 -1.099 0.600 -1.208 -0.975 RESID 14 (E): 3.087 -0.358 1.646 1.828 -0.990 0.024 RESID 15 (L): 1.917 -0.355 ----- 1.951 -3.175 0.461 RESID 16 (P): ----- -0.109 -0.299 0.498 -0.041 ----- RESID 17 (N): -3.175 -0.053 0.530 0.059 -0.271 -0.631 RESID 18 (G): 1.387 ----- -0.250 0.198 ----- 0.436 RESID 19 (E): -0.911 -0.048 0.332 0.272 0.405 -0.526 RESID 20 (Y): 3.032 -0.308 1.302 0.594 -1.345 -0.014 RESID 21 (C): 2.526 -0.177 -0.931 -1.407 11.932 0.596 RESID 22 (Y): -1.825 0.162 -1.945 -1.676 -1.361 0.974 RESID 23 (T): -0.698 -0.441 ----- -0.628 -1.565 -0.564 RESID 24 (P): ----- -0.380 -0.121 1.879 -0.540 ----- RESID 25 (R): -0.099 -0.178 0.809 1.699 -0.308 0.154 RESID 26 (R): 3.517 -0.213 1.570 3.055 -3.020 0.763 RESID 27 (R): -0.718 0.403 -0.172 ----- 1.021 -0.001 RESID 28 (C): -4.014 0.543 -0.355 -3.186 17.078 -0.427 RESID 29 (T): -3.203 -0.021 0.036 -0.110 0.576 0.988 RESID 30 (S): -1.578 -0.152 1.078 0.145 -1.212 0.111 RESID 31 (A): -0.825 -0.359 0.370 1.360 -0.867 0.301 RESID 32 (D): -1.863 -0.033 0.922 -0.644 -0.871 -0.470 RESID 33 (Q): -0.178 -0.304 -0.407 -0.324 0.480 -0.211 RESID 34 (C): -3.521 0.644 -0.965 -4.257 11.788 -0.096 RESID 35 (C): -8.007 0.350 -2.409 -5.508 13.863 1.082 RESID 36 (R): -3.925 -0.636 ----- -0.681 -1.285 0.513 RESID 37 (P): ----- -0.240 -0.893 -0.495 -0.490 ----- RESID 38 (Y): -0.076 -0.147 0.645 0.184 0.217 0.081 RESID 39 (D): 0.123 -0.108 0.455 -2.332 -2.146 0.431 RESID 40 (T): -2.452 -0.043 -0.471 -1.879 -0.340 -0.383 RESID 41 (T): -2.087 0.242 1.210 0.101 0.618 0.497 RESID 42 (A): 0.994 -0.019 1.387 0.263 1.510 -0.730 RESID 43 (A): 2.559 0.001 -0.912 -0.616 2.613 0.368 RESID 44 (F): 0.012 0.146 -1.810 -0.084 0.537 1.026 RESID 45 (H): 2.247 0.451 -0.402 -0.689 2.578 -0.104 RESID 46 (G): -0.942 ----- -2.754 -0.276 ----- -0.205 RESID 47 (C): -4.573 -0.297 -1.257 -3.832 15.220 -0.096 RESID 48 (G): -1.417 ----- 1.564 1.207 ----- -0.155 RESID 49 (R): 4.927 0.140 -0.865 -1.222 -0.579 0.719 RESID 50 (I): -3.382 -0.183 0.097 1.241 0.427 -0.579 RESID 51 (W): -0.529 0.369 ----- -1.235 -0.693 0.264 RESID 52 (P): ----- -0.082 0.527 1.205 -0.221 ----- RESID 53 (K): -1.876 -0.104 -1.507 0.045 1.746 0.189 RESID 54 (D): 0.304 -0.048 0.487 -0.077 1.414 -1.543 RESID 55 (K): -1.616 -0.151 1.166 0.722 0.364 0.368 RESID 56 (R): 1.946 -0.062 0.268 0.477 0.336 0.406 RESID 57 (E): -0.720 -0.208 ----- 0.664 -0.120 0.594 RESID 58 (K): -1.877 -0.291 -0.263 -0.042 -1.080 -0.141 RESID 59 (V): -3.670 0.048 0.198 1.321 1.543 -0.109 RESID 60 (D): -2.610 -0.081 0.941 0.749 1.323 -0.452 RESID 61 (R): 0.422 0.234 2.459 1.113 1.578 0.405 RESID 62 (C): -0.012 0.821 3.257 -3.751 11.572 0.210 RESID 63 (Y): -3.623 -0.159 0.051 1.258 1.091 0.772 RESID 64 (I): -0.224 0.342 1.247 ----- 0.395 0.584 RESID 65 (C): -3.557 0.453 -1.029 -1.643 18.856 0.221 RESID 66 (N): -3.839 0.032 -1.136 0.503 -2.004 0.649 RESID 67 (N): 2.166 -0.055 1.406 0.708 -0.825 -0.729 RESID 68 (E): -1.728 -0.191 -0.154 1.325 0.338 0.914 RESID 69 (K): -0.374 -0.556 -1.267 0.746 -1.476 0.131 RESID 70 (T): -0.948 0.070 0.717 -1.694 0.080 0.356 RESID 71 (L): 2.657 0.026 -0.241 0.987 -0.368 0.093 RESID 72 (C): 1.802 0.614 -0.694 -2.269 19.315 -0.095 RESID 73 (T): -2.034 -0.133 -1.645 0.328 1.239 0.580 RESID 74 (S): 0.833 0.100 -0.455 0.739 0.668 -0.235 RESID 75 (V): 0.494 0.271 -0.467 -0.370 0.481 -0.647 DATA CS_STAT_INFO N RMS: 2.612 ppm Count: 69 Average Difference: 0.319 +/- 2.611 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 77 Average Difference: 0.003 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 1.154 ppm Count: 68 Average Difference: 0.049 +/- 1.162 ppm DATA CS_STAT_INFO CA RMS: 1.528 ppm Count: 71 Average Difference: 0.199 +/- 1.526 ppm DATA CS_STAT_INFO CB RMS: 5.241 ppm Count: 71 Average Difference: -1.569 +/- 5.036 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 69 Average Difference: -0.104 +/- 0.519 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.088 117.088 115.466 1.622 RESID 2 (T): HA 4.647 4.647 4.467 0.180 RESID 2 (T): CA 60.100 60.100 60.805 -0.705 RESID 2 (T): CB 69.896 69.896 69.379 0.517 RESID 2 (T): H 8.589 8.589 8.093 0.496 RESID 3 (P): HA 4.491 4.491 4.505 -0.014 RESID 3 (P): C 176.612 176.612 175.519 1.093 RESID 3 (P): CA 63.242 63.242 63.065 0.177 RESID 3 (P): CB 32.265 32.265 32.198 0.067 RESID 4 (S): N 115.809 115.809 116.759 -0.950 RESID 4 (S): HA 4.462 4.462 4.610 -0.148 RESID 4 (S): C 174.858 174.858 174.957 -0.099 RESID 4 (S): CA 58.094 58.094 56.347 1.747 RESID 4 (S): CB 64.309 64.309 66.378 -2.069 RESID 4 (S): H 8.221 8.221 7.812 0.409 RESID 5 (A): N 125.967 125.967 124.387 1.580 RESID 5 (A): HA 4.222 4.222 4.111 0.111 RESID 5 (A): C 178.703 178.703 178.797 -0.094 RESID 5 (A): CA 53.717 53.717 54.471 -0.754 RESID 5 (A): CB 18.682 18.682 18.367 0.315 RESID 5 (A): H 8.586 8.586 8.757 -0.171 RESID 6 (D): N 118.445 118.445 117.709 0.736 RESID 6 (D): HA 4.389 4.389 4.437 -0.048 RESID 6 (D): C 177.831 177.831 178.523 -0.692 RESID 6 (D): CA 55.739 55.739 56.341 -0.602 RESID 6 (D): CB 40.830 40.830 40.876 -0.045 RESID 6 (D): H 8.241 8.241 7.822 0.419 RESID 7 (Q): N 117.860 117.860 117.164 0.696 RESID 7 (Q): HA 4.212 4.212 4.199 0.013 RESID 7 (Q): C 176.776 176.776 177.426 -0.650 RESID 7 (Q): CA 58.131 58.131 57.918 0.213 RESID 7 (Q): CB 29.842 29.842 29.220 0.622 RESID 7 (Q): H 8.210 8.210 8.189 0.021 RESID 8 (V): N 108.579 108.579 111.060 -2.481 RESID 8 (V): HA 4.378 4.378 4.120 0.258 RESID 8 (V): C 174.825 174.825 175.484 -0.659 RESID 8 (V): CA 59.994 59.994 60.924 -0.930 RESID 8 (V): CB 30.694 30.694 30.403 0.291 RESID 8 (V): H 7.275 7.275 7.115 0.160 RESID 9 (R): N 121.186 121.186 119.406 1.780 RESID 9 (R): HA 4.185 4.185 4.451 -0.266 RESID 9 (R): C 176.196 176.196 175.373 0.823 RESID 9 (R): CA 57.023 57.023 55.151 1.873 RESID 9 (R): CB 31.469 31.469 31.758 -0.289 RESID 9 (R): H 7.196 7.196 7.354 -0.158 RESID 10 (Y): N 119.087 119.087 115.702 3.385 RESID 10 (Y): HA 5.083 5.083 5.283 -0.200 RESID 10 (Y): C 173.055 173.055 173.627 -0.572 RESID 10 (Y): CA 54.637 54.637 55.469 -0.832 RESID 10 (Y): CB 41.175 41.175 42.101 -0.926 RESID 10 (Y): H 7.599 7.599 7.973 -0.374 RESID 11 (N): N 118.812 118.812 118.528 0.284 RESID 11 (N): HA 4.760 4.760 4.635 0.125 RESID 11 (N): C 174.212 174.212 173.921 0.291 RESID 11 (N): CB 39.171 39.171 40.722 -1.551 RESID 11 (N): H 8.605 8.605 8.672 -0.067 RESID 12 (Y): N 130.156 130.156 121.404 8.752 RESID 12 (Y): HA 4.892 4.892 4.699 0.193 RESID 12 (Y): C 173.280 173.280 176.807 -3.527 RESID 12 (Y): CA 57.951 57.951 59.235 -1.284 RESID 12 (Y): CB 38.465 38.465 38.405 0.060 RESID 12 (Y): H 9.064 9.064 8.576 0.488 RESID 13 (T): N 122.015 122.015 116.925 5.090 RESID 13 (T): HA 4.554 4.554 4.748 -0.194 RESID 13 (T): C 172.136 172.136 172.784 -0.648 RESID 13 (T): CA 60.106 60.106 59.718 0.388 RESID 13 (T): CB 70.333 70.333 71.311 -0.978 RESID 13 (T): H 7.546 7.546 8.706 -1.160 RESID 14 (E): N 122.711 122.711 121.667 1.044 RESID 14 (E): HA 3.777 3.777 3.982 -0.205 RESID 14 (E): C 177.329 177.329 175.516 1.813 RESID 14 (E): CA 57.385 57.385 55.452 1.933 RESID 14 (E): CB 30.200 30.200 30.766 -0.566 RESID 14 (E): H 8.347 8.347 8.466 -0.119 RESID 15 (L): N 124.320 124.320 126.117 -1.797 RESID 15 (L): HA 4.465 4.465 4.807 -0.342 RESID 15 (L): CA 53.561 53.561 51.857 1.704 RESID 15 (L): CB 40.371 40.371 42.736 -2.365 RESID 15 (L): H 9.075 9.075 8.629 0.446 RESID 16 (P): HA 4.256 4.256 4.289 -0.033 RESID 16 (P): C 176.513 176.513 176.576 -0.063 RESID 16 (P): CA 65.263 65.263 65.009 0.254 RESID 16 (P): CB 31.678 31.678 31.450 0.228 RESID 17 (N): N 112.004 112.004 114.733 -2.729 RESID 17 (N): HA 4.544 4.544 4.597 -0.053 RESID 17 (N): C 176.680 176.680 176.217 0.463 RESID 17 (N): CA 52.734 52.734 52.703 0.032 RESID 17 (N): CB 37.357 37.357 37.502 -0.145 RESID 17 (N): H 7.424 7.424 7.852 -0.428 RESID 18 (G): N 108.662 108.662 106.509 2.153 RESID 18 (G): C 174.170 174.170 174.520 -0.350 RESID 18 (G): CA 45.189 45.189 45.108 0.081 RESID 18 (G): H 8.209 8.209 7.767 0.442 RESID 19 (E): N 119.752 119.752 120.959 -1.207 RESID 19 (E): HA 4.478 4.478 4.589 -0.111 RESID 19 (E): C 176.133 176.133 175.971 0.162 RESID 19 (E): CA 55.160 55.160 54.003 1.157 RESID 19 (E): CB 31.300 31.300 30.545 0.755 RESID 19 (E): H 7.613 7.613 8.110 -0.497 RESID 20 (Y): N 120.277 120.277 118.091 2.186 RESID 20 (Y): HA 4.203 4.203 4.558 -0.355 RESID 20 (Y): C 176.660 176.660 175.414 1.246 RESID 20 (Y): CA 61.120 61.120 60.434 0.686 RESID 20 (Y): CB 39.115 39.115 40.681 -1.566 RESID 20 (Y): H 8.691 8.691 8.686 0.005 RESID 21 (C): N 115.649 115.649 114.050 1.599 RESID 21 (C): HA 4.441 4.441 4.646 -0.205 RESID 21 (C): C 171.918 171.918 172.767 -0.849 RESID 21 (C): CA 55.104 55.104 56.717 -1.613 RESID 21 (C): CB 41.783 41.783 29.799 11.985 RESID 21 (C): H 8.051 8.051 7.448 0.603 RESID 22 (Y): N 120.251 120.251 121.956 -1.705 RESID 22 (Y): HA 4.916 4.916 4.804 0.112 RESID 22 (Y): C 174.482 174.482 176.448 -1.966 RESID 22 (Y): CA 55.333 55.333 56.954 -1.621 RESID 22 (Y): CB 37.509 37.509 39.327 -1.818 RESID 22 (Y): H 9.515 9.515 8.410 1.105 RESID 23 (T): N 117.046 117.046 118.206 -1.160 RESID 23 (T): HA 3.577 3.577 4.031 -0.454 RESID 23 (T): CA 60.603 60.603 61.231 -0.628 RESID 23 (T): CB 66.902 66.902 68.433 -1.531 RESID 23 (T): H 8.049 8.049 8.662 -0.613 RESID 24 (P): HA 3.813 3.813 4.069 -0.256 RESID 24 (P): C 176.768 176.768 177.026 -0.258 RESID 24 (P): CA 65.026 65.026 63.229 1.797 RESID 24 (P): CB 31.597 31.597 32.254 -0.657 RESID 25 (R): N 112.632 112.632 113.469 -0.837 RESID 25 (R): HA 3.738 3.738 3.931 -0.193 RESID 25 (R): C 175.661 175.661 175.058 0.603 RESID 25 (R): CA 59.482 59.482 57.692 1.790 RESID 25 (R): CB 27.713 27.713 27.724 -0.011 RESID 25 (R): H 9.026 9.026 8.904 0.122 RESID 26 (R): N 122.605 122.605 119.018 3.587 RESID 26 (R): HA 4.271 4.271 4.556 -0.285 RESID 26 (R): C 176.575 176.575 175.151 1.424 RESID 26 (R): CA 56.864 56.864 53.384 3.480 RESID 26 (R): CB 30.409 30.409 33.655 -3.246 RESID 26 (R): H 8.351 8.351 7.610 0.741 RESID 27 (R): N 123.927 123.927 124.976 -1.049 RESID 27 (R): HA 4.779 4.779 4.378 0.401 RESID 27 (R): C 175.533 175.533 175.774 -0.241 RESID 27 (R): CB 30.596 30.596 29.661 0.935 RESID 27 (R): H 8.488 8.488 8.526 -0.038 RESID 28 (C): N 117.880 117.880 123.915 -6.035 RESID 28 (C): HA 5.280 5.280 4.872 0.408 RESID 28 (C): C 173.693 173.693 173.640 0.053 RESID 28 (C): CA 53.207 53.207 56.379 -3.172 RESID 28 (C): CB 48.562 48.562 31.188 17.374 RESID 28 (C): H 8.165 8.165 8.908 -0.743 RESID 29 (T): N 111.260 111.260 110.074 1.186 RESID 29 (T): HA 4.510 4.510 4.490 0.020 RESID 29 (T): C 174.605 174.605 174.451 0.154 RESID 29 (T): CA 61.935 61.935 61.941 -0.005 RESID 29 (T): CB 70.119 70.119 70.257 -0.138 RESID 29 (T): H 9.863 9.863 8.354 1.509 RESID 30 (S): N 116.499 116.499 118.074 -1.575 RESID 30 (S): HA 4.621 4.621 4.758 -0.137 RESID 30 (S): C 174.756 174.756 174.160 0.596 RESID 30 (S): CA 56.770 56.770 56.300 0.470 RESID 30 (S): CB 65.163 65.163 66.448 -1.285 RESID 30 (S): H 7.842 7.842 8.033 -0.191 RESID 31 (A): N 126.961 126.961 127.934 -0.973 RESID 31 (A): HA 3.803 3.803 4.178 -0.375 RESID 31 (A): C 178.519 178.519 178.276 0.243 RESID 31 (A): CA 55.677 55.677 54.669 1.008 RESID 31 (A): CB 17.686 17.686 18.608 -0.922 RESID 31 (A): H 9.143 9.143 8.814 0.329 RESID 32 (D): N 114.156 114.156 115.657 -1.501 RESID 32 (D): HA 4.434 4.434 4.380 0.054 RESID 32 (D): C 178.382 178.382 177.564 0.818 RESID 32 (D): CA 56.149 56.149 56.615 -0.466 RESID 32 (D): CB 40.100 40.100 40.864 -0.764 RESID 32 (D): H 8.090 8.090 8.504 -0.414 RESID 33 (Q): N 116.824 116.824 116.649 0.175 RESID 33 (Q): HA 3.863 3.863 4.123 -0.260 RESID 33 (Q): C 176.437 176.437 176.596 -0.159 RESID 33 (Q): CA 57.098 57.098 57.510 -0.411 RESID 33 (Q): CB 29.902 29.902 29.301 0.601 RESID 33 (Q): H 7.325 7.325 7.596 -0.271 RESID 34 (C): N 116.791 116.791 119.228 -2.437 RESID 34 (C): HA 4.988 4.988 4.228 0.760 RESID 34 (C): C 174.705 174.705 175.697 -0.992 RESID 34 (C): CA 54.699 54.699 59.302 -4.603 RESID 34 (C): CB 37.952 37.952 25.997 11.955 RESID 34 (C): H 7.392 7.392 8.071 -0.679 RESID 35 (C): N 120.838 120.838 129.134 -8.296 RESID 35 (C): HA 4.500 4.500 4.129 0.371 RESID 35 (C): C 172.770 172.770 174.995 -2.225 RESID 35 (C): CA 55.169 55.169 60.653 -5.484 RESID 35 (C): CB 40.170 40.170 26.985 13.185 RESID 35 (C): H 9.263 9.263 8.234 1.029 RESID 36 (R): N 120.291 120.291 128.484 -8.193 RESID 36 (R): HA 3.977 3.977 4.494 -0.517 RESID 36 (R): CA 53.859 53.859 55.391 -1.532 RESID 36 (R): CB 29.409 29.409 30.299 -0.890 RESID 36 (R): H 9.008 9.008 8.565 0.443 RESID 37 (P): HA 4.620 4.620 4.832 -0.212 RESID 37 (P): C 175.468 175.468 176.339 -0.871 RESID 37 (P): CA 61.922 61.922 62.396 -0.474 RESID 37 (P): CB 32.245 32.245 32.752 -0.507 RESID 38 (Y): N 120.939 120.939 120.587 0.352 RESID 38 (Y): HA 4.019 4.019 4.169 -0.150 RESID 38 (Y): C 175.921 175.921 175.156 0.765 RESID 38 (Y): CA 60.973 60.973 60.691 0.282 RESID 38 (Y): CB 39.274 39.274 39.045 0.229 RESID 38 (Y): H 8.008 8.008 7.950 0.058 RESID 39 (D): N 116.741 116.741 116.290 0.451 RESID 39 (D): HA 4.886 4.886 4.981 -0.095 RESID 39 (D): C 176.845 176.845 176.455 0.390 RESID 39 (D): CA 51.757 51.757 54.020 -2.263 RESID 39 (D): CB 40.339 40.339 42.432 -2.093 RESID 39 (D): H 8.488 8.488 7.997 0.491 RESID 40 (T): N 113.915 113.915 116.855 -2.940 RESID 40 (T): HA 4.350 4.350 4.411 -0.061 RESID 40 (T): C 176.048 176.048 176.492 -0.444 RESID 40 (T): CA 63.336 63.336 65.176 -1.840 RESID 40 (T): CB 68.620 68.620 68.992 -0.372 RESID 40 (T): H 8.244 8.244 8.593 -0.349 RESID 41 (T): N 113.431 113.431 115.012 -1.581 RESID 41 (T): HA 4.506 4.506 4.272 0.234 RESID 41 (T): C 175.519 175.519 174.373 1.146 RESID 41 (T): CA 63.401 63.401 63.358 0.042 RESID 41 (T): CB 69.298 69.298 68.809 0.489 RESID 41 (T): H 8.547 8.547 7.991 0.556 RESID 42 (A): N 122.783 122.783 121.772 1.011 RESID 42 (A): HA 4.671 4.671 4.703 -0.032 RESID 42 (A): C 176.849 176.849 175.494 1.355 RESID 42 (A): CA 51.909 51.909 51.560 0.349 RESID 42 (A): CB 21.954 21.954 20.456 1.498 RESID 42 (A): H 7.218 7.218 7.965 -0.747 RESID 43 (A): N 123.174 123.174 120.547 2.627 RESID 43 (A): HA 4.883 4.883 4.765 0.118 RESID 43 (A): C 173.998 173.998 174.869 -0.871 RESID 43 (A): CA 51.764 51.764 52.339 -0.575 RESID 43 (A): CB 23.357 23.357 20.641 2.716 RESID 43 (A): H 7.744 7.744 7.334 0.410 RESID 44 (F): N 114.138 114.138 113.988 0.150 RESID 44 (F): HA 5.230 5.230 5.222 0.008 RESID 44 (F): C 171.217 171.217 173.271 -2.054 RESID 44 (F): CA 56.190 56.190 55.849 0.341 RESID 44 (F): CB 42.248 42.248 41.662 0.586 RESID 44 (F): H 9.001 9.001 8.072 0.929 RESID 45 (H): N 117.879 117.879 115.743 2.136 RESID 45 (H): HA 5.535 5.535 5.154 0.381 RESID 45 (H): C 173.904 173.904 174.174 -0.270 RESID 45 (H): CA 53.226 53.226 53.857 -0.631 RESID 45 (H): CB 35.631 35.631 33.063 2.568 RESID 45 (H): H 8.221 8.221 8.239 -0.018 RESID 46 (G): N 104.953 104.953 105.854 -0.901 RESID 46 (G): C 168.387 168.387 171.049 -2.662 RESID 46 (G): CA 44.804 44.804 45.137 -0.333 RESID 46 (G): H 7.605 7.605 7.839 -0.234 RESID 47 (C): N 117.423 117.423 121.510 -4.087 RESID 47 (C): HA 5.086 5.086 5.383 -0.297 RESID 47 (C): C 174.451 174.451 175.615 -1.164 RESID 47 (C): CA 54.199 54.199 57.987 -3.788 RESID 47 (C): CB 42.627 42.627 27.637 14.990 RESID 47 (C): H 8.417 8.417 8.559 -0.142 RESID 48 (G): N 113.477 113.477 114.630 -1.153 RESID 48 (G): C 173.222 173.222 171.537 1.685 RESID 48 (G): CA 46.863 46.863 45.840 1.023 RESID 48 (G): H 9.179 9.179 9.250 -0.071 RESID 49 (R): N 124.846 124.846 119.966 4.880 RESID 49 (R): HA 4.885 4.885 4.771 0.114 RESID 49 (R): C 174.582 174.582 175.200 -0.618 RESID 49 (R): CA 54.256 54.256 55.548 -1.292 RESID 49 (R): CB 30.440 30.440 31.393 -0.953 RESID 49 (R): H 9.122 9.122 8.552 0.570 RESID 50 (I): N 115.179 115.179 117.570 -2.391 RESID 50 (I): HA 3.931 3.931 4.166 -0.235 RESID 50 (I): C 175.396 175.396 174.736 0.660 RESID 50 (I): CA 62.264 62.264 60.959 1.305 RESID 50 (I): CB 38.319 38.319 37.644 0.675 RESID 50 (I): H 7.717 7.717 8.500 -0.783 RESID 51 (W): N 120.956 120.956 121.445 -0.489 RESID 51 (W): HA 5.373 5.373 5.044 0.329 RESID 51 (W): CA 53.819 53.819 55.009 -1.190 RESID 51 (W): CB 30.432 30.432 31.185 -0.753 RESID 51 (W): H 7.593 7.593 7.347 0.246 RESID 52 (P): HA 4.187 4.187 4.266 -0.079 RESID 52 (P): C 178.771 178.771 178.201 0.570 RESID 52 (P): CA 66.379 66.379 65.246 1.133 RESID 52 (P): CB 32.088 32.088 32.417 -0.329 RESID 53 (K): N 117.078 117.078 118.651 -1.573 RESID 53 (K): HA 3.973 3.973 4.153 -0.180 RESID 53 (K): C 177.324 177.324 178.027 -0.703 RESID 53 (K): CA 59.885 59.885 59.482 0.403 RESID 53 (K): CB 33.461 33.461 32.246 1.215 RESID 53 (K): H 8.716 8.716 8.528 0.188 RESID 54 (D): N 117.718 117.718 117.246 0.472 RESID 54 (D): HA 4.505 4.505 4.587 -0.082 RESID 54 (D): C 178.760 178.760 178.163 0.597 RESID 54 (D): CA 56.871 56.871 56.587 0.284 RESID 54 (D): CB 41.683 41.683 40.466 1.217 RESID 54 (D): H 7.118 7.118 8.447 -1.329 RESID 55 (K): N 118.047 118.047 120.354 -2.307 RESID 55 (K): HA 3.979 3.979 4.110 -0.131 RESID 55 (K): C 179.406 179.406 179.580 -0.174 RESID 55 (K): CA 59.239 59.239 59.515 -0.276 RESID 55 (K): CB 32.767 32.767 32.732 0.035 RESID 55 (K): H 7.707 7.707 7.936 -0.229 RESID 56 (R): N 119.454 119.454 119.093 0.361 RESID 56 (R): HA 4.118 4.118 4.123 -0.005 RESID 56 (R): C 178.202 178.202 177.845 0.357 RESID 56 (R): CA 58.893 58.893 58.673 0.220 RESID 56 (R): CB 30.577 30.577 29.508 1.069 RESID 56 (R): H 8.357 8.357 8.047 0.310 RESID 57 (E): N 116.713 116.713 116.890 -0.177 RESID 57 (E): HA 4.092 4.092 4.354 -0.262 RESID 57 (E): CA 57.218 57.218 56.388 0.830 RESID 57 (E): CB 29.878 29.878 30.177 -0.299 RESID 57 (E): H 8.115 8.115 7.848 0.267 RESID 58 (K): N 115.386 115.386 118.421 -3.035 RESID 58 (K): HA 3.668 3.668 3.987 -0.319 RESID 58 (K): C 174.596 174.596 174.980 -0.384 RESID 58 (K): CA 57.062 57.062 56.735 0.327 RESID 58 (K): CB 29.015 29.015 29.816 -0.801 RESID 58 (K): H 7.752 7.752 8.027 -0.275 RESID 59 (V): N 117.088 117.088 119.129 -2.041 RESID 59 (V): HA 4.278 4.278 4.292 -0.014 RESID 59 (V): C 173.825 173.825 174.018 -0.193 RESID 59 (V): CA 60.867 60.867 60.181 0.686 RESID 59 (V): CB 35.120 35.120 33.909 1.211 RESID 59 (V): H 7.468 7.468 7.462 0.006 RESID 60 (D): N 124.265 124.265 129.209 -4.944 RESID 60 (D): HA 4.510 4.510 4.587 -0.077 RESID 60 (D): C 176.358 176.358 175.350 1.008 RESID 60 (D): CA 54.875 54.875 54.966 -0.091 RESID 60 (D): CB 42.428 42.428 40.613 1.815 RESID 60 (D): H 7.998 7.998 8.565 -0.567 RESID 61 (R): N 120.787 120.787 122.987 -2.200 RESID 61 (R): HA 5.348 5.348 5.226 0.122 RESID 61 (R): C 177.503 177.503 175.524 1.979 RESID 61 (R): CA 55.161 55.161 53.528 1.633 RESID 61 (R): CB 36.924 36.924 34.116 2.808 RESID 61 (R): H 9.166 9.166 9.061 0.105 RESID 62 (C): N 120.884 120.884 123.187 -2.303 RESID 62 (C): HA 5.537 5.537 4.797 0.740 RESID 62 (C): C 177.442 177.442 174.244 3.198 RESID 62 (C): CA 55.070 55.070 58.954 -3.884 RESID 62 (C): CB 38.199 38.199 26.475 11.724 RESID 62 (C): H 8.813 8.813 8.682 0.131 RESID 63 (Y): N 122.099 122.099 126.042 -3.943 RESID 63 (Y): HA 4.991 4.991 5.198 -0.207 RESID 63 (Y): C 173.066 173.066 173.164 -0.098 RESID 63 (Y): CA 56.849 56.849 55.399 1.450 RESID 63 (Y): CB 42.027 42.027 41.110 0.917 RESID 63 (Y): H 9.065 9.065 8.400 0.665 RESID 64 (I): N 119.909 119.909 120.454 -0.545 RESID 64 (I): HA 4.835 4.835 4.572 0.263 RESID 64 (I): C 175.853 175.853 174.767 1.086 RESID 64 (I): CB 41.912 41.912 41.099 0.813 RESID 64 (I): H 8.471 8.471 7.869 0.602 RESID 65 (C): N 121.445 121.445 125.286 -3.841 RESID 65 (C): HA 5.627 5.627 5.139 0.488 RESID 65 (C): C 173.189 173.189 173.987 -0.798 RESID 65 (C): CA 55.479 55.479 57.038 -1.559 RESID 65 (C): CB 49.868 49.868 31.192 18.676 RESID 65 (C): H 8.227 8.227 8.101 0.126 RESID 66 (N): N 116.965 116.965 120.023 -3.058 RESID 66 (N): HA 4.867 4.867 4.919 -0.052 RESID 66 (N): C 176.131 176.131 177.272 -1.141 RESID 66 (N): CA 52.671 52.671 51.509 1.162 RESID 66 (N): CB 37.047 37.047 39.222 -2.175 RESID 66 (N): H 8.851 8.851 8.176 0.675 RESID 67 (N): N 120.024 120.024 118.498 1.526 RESID 67 (N): HA 4.628 4.628 4.615 0.013 RESID 67 (N): C 177.594 177.594 176.400 1.194 RESID 67 (N): CA 56.696 56.696 56.648 0.049 RESID 67 (N): CB 37.563 37.563 38.053 -0.490 RESID 67 (N): H 8.034 8.034 8.620 -0.586 RESID 68 (E): N 116.745 116.745 118.741 -1.996 RESID 68 (E): HA 4.133 4.133 4.294 -0.161 RESID 68 (E): C 175.401 175.401 176.058 -0.657 RESID 68 (E): CA 57.911 57.911 56.415 1.496 RESID 68 (E): CB 29.601 29.601 29.087 0.514 RESID 68 (E): H 9.147 9.147 8.329 0.818 RESID 69 (K): N 116.160 116.160 116.602 -0.442 RESID 69 (K): HA 3.672 3.672 4.204 -0.532 RESID 69 (K): C 175.378 175.378 176.480 -1.102 RESID 69 (K): CA 58.499 58.499 57.672 0.827 RESID 69 (K): CB 28.959 28.959 30.337 -1.378 RESID 69 (K): H 8.460 8.460 8.310 0.150 RESID 70 (T): N 108.541 108.541 109.453 -0.912 RESID 70 (T): HA 4.359 4.359 4.326 0.033 RESID 70 (T): C 175.227 175.227 174.369 0.858 RESID 70 (T): CA 61.566 61.566 62.743 -1.177 RESID 70 (T): CB 70.002 70.002 70.093 -0.091 RESID 70 (T): H 8.603 8.603 8.313 0.290 RESID 71 (L): N 125.002 125.002 122.163 2.839 RESID 71 (L): HA 4.709 4.709 4.699 0.010 RESID 71 (L): C 174.270 174.270 174.418 -0.148 RESID 71 (L): CA 55.425 55.425 54.428 0.997 RESID 71 (L): CB 44.679 44.679 45.417 -0.738 RESID 71 (L): H 7.928 7.928 7.877 0.051 RESID 72 (C): N 122.098 122.098 119.880 2.218 RESID 72 (C): HA 5.864 5.864 5.222 0.642 RESID 72 (C): C 174.001 174.001 174.367 -0.366 RESID 72 (C): CA 55.301 55.301 57.474 -2.173 RESID 72 (C): CB 51.331 51.331 32.315 19.016 RESID 72 (C): H 8.595 8.595 8.648 -0.052 RESID 73 (T): N 113.928 113.928 115.267 -1.339 RESID 73 (T): HA 4.224 4.224 4.360 -0.136 RESID 73 (T): C 173.785 173.785 174.879 -1.094 RESID 73 (T): CA 63.047 63.047 62.798 0.249 RESID 73 (T): CB 70.775 70.775 69.340 1.435 RESID 73 (T): H 8.975 8.975 8.644 0.331 RESID 74 (S): N 116.660 116.660 117.391 -0.731 RESID 74 (S): HA 4.353 4.353 4.255 0.098 RESID 74 (S): C 175.264 175.264 175.594 -0.330 RESID 74 (S): CA 58.287 58.287 57.904 0.383 RESID 74 (S): CB 64.606 64.606 64.013 0.593 RESID 74 (S): H 8.285 8.285 8.633 -0.348 RESID 75 (V): N 121.894 121.894 120.531 1.363 RESID 75 (V): HA 3.700 3.700 3.447 0.253 RESID 75 (V): C 174.200 174.200 175.069 -0.869 RESID 75 (V): CA 62.391 62.391 62.425 -0.034 RESID 75 (V): CB 32.342 32.342 31.454 0.888 RESID 75 (V): H 7.632 7.632 8.152 -0.520 N HA C CA CB H RESID 3 (P): ----- -0.014 1.093 0.177 0.067 ----- RESID 4 (S): -0.950 -0.148 -0.099 1.747 -2.069 0.409 RESID 5 (A): 1.580 0.111 -0.094 -0.754 0.315 -0.171 RESID 6 (D): 0.736 -0.048 -0.692 -0.602 -0.045 0.419 RESID 7 (Q): 0.696 0.013 -0.650 0.213 0.622 0.021 RESID 8 (V): -2.481 0.258 -0.659 -0.930 0.291 0.160 RESID 9 (R): 1.780 -0.266 0.823 1.873 -0.289 -0.158 RESID 10 (Y): 3.385 -0.200 -0.572 -0.832 -0.926 -0.374 RESID 11 (N): 0.284 0.125 0.291 ----- -1.551 -0.067 RESID 12 (Y): 8.752 0.193 -3.527 -1.284 0.060 0.488 RESID 13 (T): 5.090 -0.194 -0.648 0.388 -0.978 -1.160 RESID 14 (E): 1.044 -0.205 1.813 1.933 -0.566 -0.119 RESID 15 (L): -1.797 -0.342 ----- 1.704 -2.365 0.446 RESID 16 (P): ----- -0.033 -0.063 0.254 0.228 ----- RESID 17 (N): -2.729 -0.053 0.463 0.032 -0.145 -0.428 RESID 18 (G): 2.153 ----- -0.350 0.081 ----- 0.442 RESID 19 (E): -1.207 -0.111 0.162 1.157 0.755 -0.497 RESID 20 (Y): 2.186 -0.355 1.246 0.686 -1.566 0.005 RESID 21 (C): 1.599 -0.205 -0.849 -1.613 11.985 0.603 RESID 22 (Y): -1.705 0.112 -1.966 -1.621 -1.818 1.105 RESID 23 (T): -1.160 -0.454 ----- -0.628 -1.531 -0.613 RESID 24 (P): ----- -0.256 -0.258 1.797 -0.657 ----- RESID 25 (R): -0.837 -0.193 0.603 1.790 -0.011 0.122 RESID 26 (R): 3.587 -0.285 1.424 3.480 -3.246 0.741 RESID 27 (R): -1.049 0.401 -0.241 ----- 0.935 -0.038 RESID 28 (C): -6.035 0.408 0.053 -3.172 17.374 -0.743 RESID 29 (T): 1.186 0.020 0.154 -0.005 -0.138 1.509 RESID 30 (S): -1.575 -0.137 0.596 0.470 -1.285 -0.191 RESID 31 (A): -0.973 -0.375 0.243 1.008 -0.922 0.329 RESID 32 (D): -1.501 0.054 0.818 -0.466 -0.764 -0.414 RESID 33 (Q): 0.175 -0.260 -0.159 -0.411 0.601 -0.271 RESID 34 (C): -2.437 0.760 -0.992 -4.603 11.955 -0.679 RESID 35 (C): -8.296 0.371 -2.225 -5.484 13.185 1.029 RESID 36 (R): -8.193 -0.517 ----- -1.532 -0.890 0.443 RESID 37 (P): ----- -0.212 -0.871 -0.474 -0.507 ----- RESID 38 (Y): 0.352 -0.150 0.765 0.282 0.229 0.058 RESID 39 (D): 0.451 -0.095 0.390 -2.263 -2.093 0.491 RESID 40 (T): -2.940 -0.061 -0.444 -1.840 -0.372 -0.349 RESID 41 (T): -1.581 0.234 1.146 0.042 0.489 0.556 RESID 42 (A): 1.011 -0.032 1.355 0.349 1.498 -0.747 RESID 43 (A): 2.627 0.118 -0.871 -0.575 2.716 0.410 RESID 44 (F): 0.150 0.008 -2.054 0.341 0.586 0.929 RESID 45 (H): 2.136 0.381 -0.270 -0.631 2.568 -0.018 RESID 46 (G): -0.901 ----- -2.662 -0.333 ----- -0.234 RESID 47 (C): -4.087 -0.297 -1.164 -3.788 14.990 -0.142 RESID 48 (G): -1.153 ----- 1.685 1.023 ----- -0.071 RESID 49 (R): 4.880 0.114 -0.618 -1.292 -0.953 0.570 RESID 50 (I): -2.391 -0.235 0.660 1.305 0.675 -0.783 RESID 51 (W): -0.489 0.329 ----- -1.190 -0.753 0.246 RESID 52 (P): ----- -0.079 0.570 1.133 -0.329 ----- RESID 53 (K): -1.573 -0.180 -0.703 0.403 1.215 0.188 RESID 54 (D): 0.472 -0.082 0.597 0.284 1.217 -1.329 RESID 55 (K): -2.307 -0.131 -0.174 -0.276 0.035 -0.229 RESID 56 (R): 0.361 -0.005 0.357 0.220 1.069 0.310 RESID 57 (E): -0.177 -0.262 ----- 0.830 -0.299 0.267 RESID 58 (K): -3.035 -0.319 -0.384 0.327 -0.801 -0.275 RESID 59 (V): -2.041 -0.014 -0.193 0.686 1.211 0.006 RESID 60 (D): -4.944 -0.077 1.008 -0.091 1.815 -0.567 RESID 61 (R): -2.200 0.122 1.979 1.633 2.808 0.105 RESID 62 (C): -2.303 0.740 3.198 -3.884 11.724 0.131 RESID 63 (Y): -3.943 -0.207 -0.098 1.450 0.917 0.665 RESID 64 (I): -0.545 0.263 1.086 ----- 0.813 0.602 RESID 65 (C): -3.841 0.488 -0.798 -1.559 18.676 0.126 RESID 66 (N): -3.058 -0.052 -1.141 1.162 -2.175 0.675 RESID 67 (N): 1.526 0.013 1.194 0.049 -0.490 -0.586 RESID 68 (E): -1.996 -0.161 -0.657 1.496 0.514 0.818 RESID 69 (K): -0.442 -0.532 -1.102 0.827 -1.378 0.150 RESID 70 (T): -0.912 0.033 0.858 -1.177 -0.091 0.290 RESID 71 (L): 2.839 0.010 -0.148 0.997 -0.738 0.051 RESID 72 (C): 2.218 0.642 -0.366 -2.173 19.016 -0.052 RESID 73 (T): -1.339 -0.136 -1.094 0.249 1.435 0.331 RESID 74 (S): -0.731 0.098 -0.330 0.383 0.593 -0.348 RESID 75 (V): 1.363 0.253 -0.869 -0.034 0.888 -0.520 DATA CS_STAT_INFO N RMS: 2.831 ppm Count: 69 Average Difference: 0.516 +/- 2.804 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 77 Average Difference: 0.010 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 1.109 ppm Count: 68 Average Difference: 0.065 +/- 1.116 ppm DATA CS_STAT_INFO CA RMS: 1.576 ppm Count: 71 Average Difference: 0.169 +/- 1.578 ppm DATA CS_STAT_INFO CB RMS: 5.212 ppm Count: 71 Average Difference: -1.603 +/- 4.994 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 69 Average Difference: -0.066 +/- 0.530 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.088 117.088 115.589 1.499 RESID 2 (T): HA 4.647 4.647 4.516 0.131 RESID 2 (T): CA 60.100 60.100 60.732 -0.632 RESID 2 (T): CB 69.896 69.896 69.519 0.377 RESID 2 (T): H 8.589 8.589 8.077 0.512 RESID 3 (P): HA 4.491 4.491 4.498 -0.007 RESID 3 (P): C 176.612 176.612 175.449 1.163 RESID 3 (P): CA 63.242 63.242 63.035 0.207 RESID 3 (P): CB 32.265 32.265 32.390 -0.125 RESID 4 (S): N 115.809 115.809 117.251 -1.442 RESID 4 (S): HA 4.462 4.462 4.585 -0.123 RESID 4 (S): C 174.858 174.858 174.687 0.171 RESID 4 (S): CA 58.094 58.094 57.119 0.975 RESID 4 (S): CB 64.309 64.309 66.050 -1.741 RESID 4 (S): H 8.221 8.221 7.815 0.406 RESID 5 (A): N 125.967 125.967 124.195 1.772 RESID 5 (A): HA 4.222 4.222 4.047 0.175 RESID 5 (A): C 178.703 178.703 178.689 0.014 RESID 5 (A): CA 53.717 53.717 54.829 -1.112 RESID 5 (A): CB 18.682 18.682 18.235 0.447 RESID 5 (A): H 8.586 8.586 8.716 -0.130 RESID 6 (D): N 118.445 118.445 116.676 1.769 RESID 6 (D): HA 4.389 4.389 4.413 -0.024 RESID 6 (D): C 177.831 177.831 178.879 -1.048 RESID 6 (D): CA 55.739 55.739 56.773 -1.034 RESID 6 (D): CB 40.830 40.830 40.575 0.256 RESID 6 (D): H 8.241 8.241 8.494 -0.253 RESID 7 (Q): N 117.860 117.860 118.025 -0.165 RESID 7 (Q): HA 4.212 4.212 4.175 0.037 RESID 7 (Q): C 176.776 176.776 178.031 -1.255 RESID 7 (Q): CA 58.131 58.131 57.722 0.409 RESID 7 (Q): CB 29.842 29.842 29.198 0.644 RESID 7 (Q): H 8.210 8.210 7.907 0.303 RESID 8 (V): N 108.579 108.579 110.676 -2.097 RESID 8 (V): HA 4.378 4.378 4.275 0.103 RESID 8 (V): C 174.825 174.825 175.926 -1.101 RESID 8 (V): CA 59.994 59.994 61.072 -1.078 RESID 8 (V): CB 30.694 30.694 31.140 -0.446 RESID 8 (V): H 7.275 7.275 7.150 0.125 RESID 9 (R): N 121.186 121.186 121.085 0.101 RESID 9 (R): HA 4.185 4.185 4.396 -0.211 RESID 9 (R): C 176.196 176.196 175.000 1.196 RESID 9 (R): CA 57.023 57.023 55.608 1.415 RESID 9 (R): CB 31.469 31.469 31.625 -0.156 RESID 9 (R): H 7.196 7.196 7.446 -0.250 RESID 10 (Y): N 119.087 119.087 114.697 4.390 RESID 10 (Y): HA 5.083 5.083 5.003 0.080 RESID 10 (Y): C 173.055 173.055 173.918 -0.863 RESID 10 (Y): CA 54.637 54.637 55.793 -1.156 RESID 10 (Y): CB 41.175 41.175 41.564 -0.389 RESID 10 (Y): H 7.599 7.599 7.953 -0.354 RESID 11 (N): N 118.812 118.812 118.794 0.018 RESID 11 (N): HA 4.760 4.760 4.582 0.178 RESID 11 (N): C 174.212 174.212 173.897 0.315 RESID 11 (N): CB 39.171 39.171 40.846 -1.675 RESID 11 (N): H 8.605 8.605 8.835 -0.230 RESID 12 (Y): N 130.156 130.156 121.519 8.637 RESID 12 (Y): HA 4.892 4.892 4.670 0.222 RESID 12 (Y): C 173.280 173.280 176.333 -3.053 RESID 12 (Y): CA 57.951 57.951 58.970 -1.019 RESID 12 (Y): CB 38.465 38.465 38.714 -0.249 RESID 12 (Y): H 9.064 9.064 8.464 0.600 RESID 13 (T): N 122.015 122.015 117.096 4.919 RESID 13 (T): HA 4.554 4.554 4.639 -0.085 RESID 13 (T): C 172.136 172.136 173.009 -0.873 RESID 13 (T): CA 60.106 60.106 59.722 0.384 RESID 13 (T): CB 70.333 70.333 71.639 -1.306 RESID 13 (T): H 7.546 7.546 8.592 -1.046 RESID 14 (E): N 122.711 122.711 119.729 2.982 RESID 14 (E): HA 3.777 3.777 4.111 -0.334 RESID 14 (E): C 177.329 177.329 175.599 1.730 RESID 14 (E): CA 57.385 57.385 55.604 1.781 RESID 14 (E): CB 30.200 30.200 31.203 -1.002 RESID 14 (E): H 8.347 8.347 8.351 -0.004 RESID 15 (L): N 124.320 124.320 122.729 1.591 RESID 15 (L): HA 4.465 4.465 4.830 -0.365 RESID 15 (L): CA 53.561 53.561 51.599 1.962 RESID 15 (L): CB 40.371 40.371 43.428 -3.057 RESID 15 (L): H 9.075 9.075 8.632 0.443 RESID 16 (P): HA 4.256 4.256 4.330 -0.074 RESID 16 (P): C 176.513 176.513 176.520 -0.007 RESID 16 (P): CA 65.263 65.263 64.978 0.285 RESID 16 (P): CB 31.678 31.678 31.568 0.110 RESID 17 (N): N 112.004 112.004 114.964 -2.960 RESID 17 (N): HA 4.544 4.544 4.592 -0.048 RESID 17 (N): C 176.680 176.680 176.156 0.524 RESID 17 (N): CA 52.734 52.734 52.687 0.047 RESID 17 (N): CB 37.357 37.357 37.583 -0.226 RESID 17 (N): H 7.424 7.424 8.077 -0.653 RESID 18 (G): N 108.662 108.662 106.353 2.309 RESID 18 (G): C 174.170 174.170 174.521 -0.351 RESID 18 (G): CA 45.189 45.189 45.097 0.092 RESID 18 (G): H 8.209 8.209 7.707 0.502 RESID 19 (E): N 119.752 119.752 120.802 -1.050 RESID 19 (E): HA 4.478 4.478 4.615 -0.137 RESID 19 (E): C 176.133 176.133 175.811 0.322 RESID 19 (E): CA 55.160 55.160 53.827 1.333 RESID 19 (E): CB 31.300 31.300 30.632 0.668 RESID 19 (E): H 7.613 7.613 8.207 -0.594 RESID 20 (Y): N 120.277 120.277 118.084 2.193 RESID 20 (Y): HA 4.203 4.203 4.491 -0.288 RESID 20 (Y): C 176.660 176.660 175.385 1.275 RESID 20 (Y): CA 61.120 61.120 60.730 0.390 RESID 20 (Y): CB 39.115 39.115 40.371 -1.256 RESID 20 (Y): H 8.691 8.691 8.691 0.000 RESID 21 (C): N 115.649 115.649 113.335 2.314 RESID 21 (C): HA 4.441 4.441 4.638 -0.197 RESID 21 (C): C 171.918 171.918 172.909 -0.991 RESID 21 (C): CA 55.104 55.104 56.562 -1.458 RESID 21 (C): CB 41.783 41.783 29.767 12.016 RESID 21 (C): H 8.051 8.051 7.479 0.572 RESID 22 (Y): N 120.251 120.251 122.455 -2.204 RESID 22 (Y): HA 4.916 4.916 4.713 0.203 RESID 22 (Y): C 174.482 174.482 176.620 -2.138 RESID 22 (Y): CA 55.333 55.333 56.868 -1.535 RESID 22 (Y): CB 37.509 37.509 38.790 -1.281 RESID 22 (Y): H 9.515 9.515 8.609 0.906 RESID 23 (T): N 117.046 117.046 118.403 -1.357 RESID 23 (T): HA 3.577 3.577 4.011 -0.434 RESID 23 (T): CA 60.603 60.603 61.582 -0.979 RESID 23 (T): CB 66.902 66.902 68.045 -1.143 RESID 23 (T): H 8.049 8.049 8.678 -0.629 RESID 24 (P): HA 3.813 3.813 4.424 -0.611 RESID 24 (P): C 176.768 176.768 176.827 -0.059 RESID 24 (P): CA 65.026 65.026 63.422 1.604 RESID 24 (P): CB 31.597 31.597 31.953 -0.356 RESID 25 (R): N 112.632 112.632 112.647 -0.015 RESID 25 (R): HA 3.738 3.738 3.892 -0.154 RESID 25 (R): C 175.661 175.661 174.936 0.725 RESID 25 (R): CA 59.482 59.482 57.582 1.900 RESID 25 (R): CB 27.713 27.713 27.587 0.126 RESID 25 (R): H 9.026 9.026 8.902 0.124 RESID 26 (R): N 122.605 122.605 119.869 2.736 RESID 26 (R): HA 4.271 4.271 4.524 -0.253 RESID 26 (R): C 176.575 176.575 174.778 1.797 RESID 26 (R): CA 56.864 56.864 53.589 3.275 RESID 26 (R): CB 30.409 30.409 33.069 -2.660 RESID 26 (R): H 8.351 8.351 7.558 0.793 RESID 27 (R): N 123.927 123.927 124.947 -1.020 RESID 27 (R): HA 4.779 4.779 4.363 0.416 RESID 27 (R): C 175.533 175.533 175.740 -0.207 RESID 27 (R): CB 30.596 30.596 29.735 0.861 RESID 27 (R): H 8.488 8.488 8.522 -0.034 RESID 28 (C): N 117.880 117.880 123.112 -5.232 RESID 28 (C): HA 5.280 5.280 4.800 0.480 RESID 28 (C): C 173.693 173.693 173.171 0.522 RESID 28 (C): CA 53.207 53.207 56.831 -3.624 RESID 28 (C): CB 48.562 48.562 30.589 17.973 RESID 28 (C): H 8.165 8.165 8.389 -0.224 RESID 29 (T): N 111.260 111.260 112.834 -1.574 RESID 29 (T): HA 4.510 4.510 4.513 -0.003 RESID 29 (T): C 174.605 174.605 174.260 0.345 RESID 29 (T): CA 61.935 61.935 62.374 -0.439 RESID 29 (T): CB 70.119 70.119 69.611 0.508 RESID 29 (T): H 9.863 9.863 8.426 1.437 RESID 30 (S): N 116.499 116.499 117.285 -0.786 RESID 30 (S): HA 4.621 4.621 4.751 -0.130 RESID 30 (S): C 174.756 174.756 174.005 0.751 RESID 30 (S): CA 56.770 56.770 56.830 -0.060 RESID 30 (S): CB 65.163 65.163 66.086 -0.923 RESID 30 (S): H 7.842 7.842 7.992 -0.150 RESID 31 (A): N 126.961 126.961 128.017 -1.056 RESID 31 (A): HA 3.803 3.803 4.168 -0.365 RESID 31 (A): C 178.519 178.519 178.102 0.417 RESID 31 (A): CA 55.677 55.677 54.422 1.254 RESID 31 (A): CB 17.686 17.686 18.630 -0.944 RESID 31 (A): H 9.143 9.143 8.834 0.309 RESID 32 (D): N 114.156 114.156 116.132 -1.976 RESID 32 (D): HA 4.434 4.434 4.391 0.043 RESID 32 (D): C 178.382 178.382 177.419 0.963 RESID 32 (D): CA 56.149 56.149 56.678 -0.529 RESID 32 (D): CB 40.100 40.100 40.887 -0.787 RESID 32 (D): H 8.090 8.090 8.542 -0.452 RESID 33 (Q): N 116.824 116.824 117.125 -0.301 RESID 33 (Q): HA 3.863 3.863 4.118 -0.255 RESID 33 (Q): C 176.437 176.437 176.642 -0.205 RESID 33 (Q): CA 57.098 57.098 57.581 -0.483 RESID 33 (Q): CB 29.902 29.902 29.264 0.638 RESID 33 (Q): H 7.325 7.325 7.504 -0.179 RESID 34 (C): N 116.791 116.791 119.613 -2.822 RESID 34 (C): HA 4.988 4.988 4.348 0.640 RESID 34 (C): C 174.705 174.705 175.659 -0.954 RESID 34 (C): CA 54.699 54.699 58.863 -4.164 RESID 34 (C): CB 37.952 37.952 26.174 11.778 RESID 34 (C): H 7.392 7.392 8.098 -0.706 RESID 35 (C): N 120.838 120.838 128.888 -8.050 RESID 35 (C): HA 4.500 4.500 4.157 0.343 RESID 35 (C): C 172.770 172.770 175.181 -2.411 RESID 35 (C): CA 55.169 55.169 60.634 -5.465 RESID 35 (C): CB 40.170 40.170 26.045 14.125 RESID 35 (C): H 9.263 9.263 8.291 0.972 RESID 36 (R): N 120.291 120.291 125.764 -5.473 RESID 36 (R): HA 3.977 3.977 4.457 -0.480 RESID 36 (R): CA 53.859 53.859 55.362 -1.503 RESID 36 (R): CB 29.409 29.409 30.486 -1.077 RESID 36 (R): H 9.008 9.008 8.504 0.504 RESID 37 (P): HA 4.620 4.620 4.807 -0.187 RESID 37 (P): C 175.468 175.468 176.128 -0.660 RESID 37 (P): CA 61.922 61.922 62.505 -0.583 RESID 37 (P): CB 32.245 32.245 32.759 -0.514 RESID 38 (Y): N 120.939 120.939 119.868 1.071 RESID 38 (Y): HA 4.019 4.019 4.181 -0.162 RESID 38 (Y): C 175.921 175.921 175.365 0.556 RESID 38 (Y): CA 60.973 60.973 60.663 0.310 RESID 38 (Y): CB 39.274 39.274 39.136 0.138 RESID 38 (Y): H 8.008 8.008 7.958 0.050 RESID 39 (D): N 116.741 116.741 116.134 0.607 RESID 39 (D): HA 4.886 4.886 4.912 -0.026 RESID 39 (D): C 176.845 176.845 176.516 0.329 RESID 39 (D): CA 51.757 51.757 53.714 -1.957 RESID 39 (D): CB 40.339 40.339 41.709 -1.370 RESID 39 (D): H 8.488 8.488 8.046 0.442 RESID 40 (T): N 113.915 113.915 117.757 -3.842 RESID 40 (T): HA 4.350 4.350 4.422 -0.072 RESID 40 (T): C 176.048 176.048 176.561 -0.513 RESID 40 (T): CA 63.336 63.336 64.604 -1.268 RESID 40 (T): CB 68.620 68.620 69.006 -0.386 RESID 40 (T): H 8.244 8.244 8.626 -0.382 RESID 41 (T): N 113.431 113.431 114.915 -1.484 RESID 41 (T): HA 4.506 4.506 4.283 0.223 RESID 41 (T): C 175.519 175.519 174.820 0.699 RESID 41 (T): CA 63.401 63.401 63.984 -0.583 RESID 41 (T): CB 69.298 69.298 68.744 0.554 RESID 41 (T): H 8.547 8.547 7.947 0.600 RESID 42 (A): N 122.783 122.783 123.039 -0.256 RESID 42 (A): HA 4.671 4.671 4.634 0.037 RESID 42 (A): C 176.849 176.849 175.295 1.554 RESID 42 (A): CA 51.909 51.909 51.745 0.164 RESID 42 (A): CB 21.954 21.954 20.345 1.609 RESID 42 (A): H 7.218 7.218 8.057 -0.839 RESID 43 (A): N 123.174 123.174 120.558 2.616 RESID 43 (A): HA 4.883 4.883 4.885 -0.002 RESID 43 (A): C 173.998 173.998 174.900 -0.902 RESID 43 (A): CA 51.764 51.764 52.351 -0.587 RESID 43 (A): CB 23.357 23.357 20.732 2.625 RESID 43 (A): H 7.744 7.744 7.335 0.409 RESID 44 (F): N 114.138 114.138 114.368 -0.230 RESID 44 (F): HA 5.230 5.230 5.240 -0.010 RESID 44 (F): C 171.217 171.217 173.244 -2.027 RESID 44 (F): CA 56.190 56.190 55.771 0.419 RESID 44 (F): CB 42.248 42.248 41.694 0.554 RESID 44 (F): H 9.001 9.001 8.094 0.907 RESID 45 (H): N 117.879 117.879 115.438 2.441 RESID 45 (H): HA 5.535 5.535 4.898 0.637 RESID 45 (H): C 173.904 173.904 174.269 -0.365 RESID 45 (H): CA 53.226 53.226 53.532 -0.306 RESID 45 (H): CB 35.631 35.631 33.072 2.559 RESID 45 (H): H 8.221 8.221 8.157 0.064 RESID 46 (G): N 104.953 104.953 105.916 -0.963 RESID 46 (G): C 168.387 168.387 171.286 -2.899 RESID 46 (G): CA 44.804 44.804 45.027 -0.223 RESID 46 (G): H 7.605 7.605 7.623 -0.018 RESID 47 (C): N 117.423 117.423 121.804 -4.381 RESID 47 (C): HA 5.086 5.086 5.293 -0.207 RESID 47 (C): C 174.451 174.451 175.610 -1.159 RESID 47 (C): CA 54.199 54.199 58.075 -3.876 RESID 47 (C): CB 42.627 42.627 27.580 15.047 RESID 47 (C): H 8.417 8.417 8.557 -0.140 RESID 48 (G): N 113.477 113.477 113.942 -0.465 RESID 48 (G): C 173.222 173.222 171.764 1.458 RESID 48 (G): CA 46.863 46.863 45.487 1.376 RESID 48 (G): H 9.179 9.179 9.269 -0.090 RESID 49 (R): N 124.846 124.846 119.486 5.360 RESID 49 (R): HA 4.885 4.885 4.754 0.131 RESID 49 (R): C 174.582 174.582 175.230 -0.648 RESID 49 (R): CA 54.256 54.256 55.443 -1.187 RESID 49 (R): CB 30.440 30.440 31.859 -1.419 RESID 49 (R): H 9.122 9.122 8.420 0.702 RESID 50 (I): N 115.179 115.179 118.245 -3.066 RESID 50 (I): HA 3.931 3.931 4.137 -0.206 RESID 50 (I): C 175.396 175.396 175.417 -0.021 RESID 50 (I): CA 62.264 62.264 60.756 1.508 RESID 50 (I): CB 38.319 38.319 38.864 -0.545 RESID 50 (I): H 7.717 7.717 8.361 -0.644 RESID 51 (W): N 120.956 120.956 120.287 0.669 RESID 51 (W): HA 5.373 5.373 5.002 0.371 RESID 51 (W): CA 53.819 53.819 54.156 -0.337 RESID 51 (W): CB 30.432 30.432 30.567 -0.135 RESID 51 (W): H 7.593 7.593 7.530 0.063 RESID 52 (P): HA 4.187 4.187 4.301 -0.114 RESID 52 (P): C 178.771 178.771 178.383 0.388 RESID 52 (P): CA 66.379 66.379 65.169 1.210 RESID 52 (P): CB 32.088 32.088 32.362 -0.274 RESID 53 (K): N 117.078 117.078 117.884 -0.806 RESID 53 (K): HA 3.973 3.973 4.062 -0.089 RESID 53 (K): C 177.324 177.324 178.498 -1.174 RESID 53 (K): CA 59.885 59.885 59.601 0.284 RESID 53 (K): CB 33.461 33.461 32.064 1.397 RESID 53 (K): H 8.716 8.716 8.605 0.111 RESID 54 (D): N 117.718 117.718 118.482 -0.764 RESID 54 (D): HA 4.505 4.505 4.594 -0.089 RESID 54 (D): C 178.760 178.760 178.269 0.491 RESID 54 (D): CA 56.871 56.871 57.002 -0.131 RESID 54 (D): CB 41.683 41.683 40.664 1.019 RESID 54 (D): H 7.118 7.118 7.827 -0.709 RESID 55 (K): N 118.047 118.047 119.888 -1.841 RESID 55 (K): HA 3.979 3.979 4.087 -0.108 RESID 55 (K): C 179.406 179.406 179.219 0.187 RESID 55 (K): CA 59.239 59.239 59.545 -0.306 RESID 55 (K): CB 32.767 32.767 32.381 0.386 RESID 55 (K): H 7.707 7.707 7.345 0.362 RESID 56 (R): N 119.454 119.454 119.440 0.014 RESID 56 (R): HA 4.118 4.118 4.123 -0.005 RESID 56 (R): C 178.202 178.202 177.329 0.873 RESID 56 (R): CA 58.893 58.893 58.897 -0.004 RESID 56 (R): CB 30.577 30.577 29.581 0.996 RESID 56 (R): H 8.357 8.357 7.901 0.456 RESID 57 (E): N 116.713 116.713 117.944 -1.231 RESID 57 (E): HA 4.092 4.092 4.291 -0.199 RESID 57 (E): CA 57.218 57.218 56.459 0.759 RESID 57 (E): CB 29.878 29.878 29.813 0.065 RESID 57 (E): H 8.115 8.115 7.582 0.533 RESID 58 (K): N 115.386 115.386 117.448 -2.062 RESID 58 (K): HA 3.668 3.668 3.939 -0.271 RESID 58 (K): C 174.596 174.596 174.907 -0.311 RESID 58 (K): CA 57.062 57.062 57.290 -0.228 RESID 58 (K): CB 29.015 29.015 29.828 -0.813 RESID 58 (K): H 7.752 7.752 7.953 -0.201 RESID 59 (V): N 117.088 117.088 118.210 -1.122 RESID 59 (V): HA 4.278 4.278 4.271 0.007 RESID 59 (V): C 173.825 173.825 173.783 0.042 RESID 59 (V): CA 60.867 60.867 60.748 0.119 RESID 59 (V): CB 35.120 35.120 34.313 0.807 RESID 59 (V): H 7.468 7.468 7.523 -0.055 RESID 60 (D): N 124.265 124.265 128.401 -4.136 RESID 60 (D): HA 4.510 4.510 4.806 -0.296 RESID 60 (D): C 176.358 176.358 175.261 1.097 RESID 60 (D): CA 54.875 54.875 54.802 0.073 RESID 60 (D): CB 42.428 42.428 41.932 0.496 RESID 60 (D): H 7.998 7.998 8.500 -0.502 RESID 61 (R): N 120.787 120.787 120.962 -0.175 RESID 61 (R): HA 5.348 5.348 5.113 0.235 RESID 61 (R): C 177.503 177.503 175.144 2.359 RESID 61 (R): CA 55.161 55.161 53.927 1.234 RESID 61 (R): CB 36.924 36.924 35.123 1.801 RESID 61 (R): H 9.166 9.166 8.946 0.220 RESID 62 (C): N 120.884 120.884 121.227 -0.343 RESID 62 (C): HA 5.537 5.537 4.802 0.735 RESID 62 (C): C 177.442 177.442 174.350 3.092 RESID 62 (C): CA 55.070 55.070 59.200 -4.130 RESID 62 (C): CB 38.199 38.199 26.511 11.688 RESID 62 (C): H 8.813 8.813 8.582 0.231 RESID 63 (Y): N 122.099 122.099 125.681 -3.582 RESID 63 (Y): HA 4.991 4.991 5.121 -0.130 RESID 63 (Y): C 173.066 173.066 173.086 -0.020 RESID 63 (Y): CA 56.849 56.849 55.594 1.255 RESID 63 (Y): CB 42.027 42.027 41.046 0.981 RESID 63 (Y): H 9.065 9.065 8.335 0.730 RESID 64 (I): N 119.909 119.909 119.888 0.021 RESID 64 (I): HA 4.835 4.835 4.549 0.286 RESID 64 (I): C 175.853 175.853 174.608 1.245 RESID 64 (I): CB 41.912 41.912 41.677 0.235 RESID 64 (I): H 8.471 8.471 7.868 0.603 RESID 65 (C): N 121.445 121.445 124.740 -3.295 RESID 65 (C): HA 5.627 5.627 5.196 0.431 RESID 65 (C): C 173.189 173.189 174.067 -0.878 RESID 65 (C): CA 55.479 55.479 57.130 -1.651 RESID 65 (C): CB 49.868 49.868 31.239 18.629 RESID 65 (C): H 8.227 8.227 8.032 0.195 RESID 66 (N): N 116.965 116.965 120.523 -3.558 RESID 66 (N): HA 4.867 4.867 4.880 -0.013 RESID 66 (N): C 176.131 176.131 177.224 -1.093 RESID 66 (N): CA 52.671 52.671 51.940 0.731 RESID 66 (N): CB 37.047 37.047 39.131 -2.084 RESID 66 (N): H 8.851 8.851 8.365 0.486 RESID 67 (N): N 120.024 120.024 117.982 2.042 RESID 67 (N): HA 4.628 4.628 4.611 0.017 RESID 67 (N): C 177.594 177.594 175.924 1.670 RESID 67 (N): CA 56.696 56.696 56.005 0.691 RESID 67 (N): CB 37.563 37.563 38.498 -0.935 RESID 67 (N): H 8.034 8.034 8.605 -0.571 RESID 68 (E): N 116.745 116.745 118.204 -1.459 RESID 68 (E): HA 4.133 4.133 4.301 -0.168 RESID 68 (E): C 175.401 175.401 176.151 -0.750 RESID 68 (E): CA 57.911 57.911 56.439 1.472 RESID 68 (E): CB 29.601 29.601 29.398 0.203 RESID 68 (E): H 9.147 9.147 8.368 0.779 RESID 69 (K): N 116.160 116.160 116.663 -0.503 RESID 69 (K): HA 3.672 3.672 4.216 -0.544 RESID 69 (K): C 175.378 175.378 176.597 -1.219 RESID 69 (K): CA 58.499 58.499 57.752 0.747 RESID 69 (K): CB 28.959 28.959 30.334 -1.375 RESID 69 (K): H 8.460 8.460 8.331 0.129 RESID 70 (T): N 108.541 108.541 109.112 -0.571 RESID 70 (T): HA 4.359 4.359 4.333 0.026 RESID 70 (T): C 175.227 175.227 174.241 0.986 RESID 70 (T): CA 61.566 61.566 63.127 -1.561 RESID 70 (T): CB 70.002 70.002 70.577 -0.575 RESID 70 (T): H 8.603 8.603 8.432 0.171 RESID 71 (L): N 125.002 125.002 123.160 1.842 RESID 71 (L): HA 4.709 4.709 4.693 0.016 RESID 71 (L): C 174.270 174.270 174.352 -0.082 RESID 71 (L): CA 55.425 55.425 54.132 1.293 RESID 71 (L): CB 44.679 44.679 44.578 0.101 RESID 71 (L): H 7.928 7.928 7.917 0.011 RESID 72 (C): N 122.098 122.098 122.057 0.041 RESID 72 (C): HA 5.864 5.864 5.286 0.578 RESID 72 (C): C 174.001 174.001 174.786 -0.785 RESID 72 (C): CA 55.301 55.301 57.429 -2.128 RESID 72 (C): CB 51.331 51.331 32.016 19.315 RESID 72 (C): H 8.595 8.595 8.993 -0.398 RESID 73 (T): N 113.928 113.928 116.397 -2.469 RESID 73 (T): HA 4.224 4.224 4.285 -0.061 RESID 73 (T): C 173.785 173.785 175.252 -1.467 RESID 73 (T): CA 63.047 63.047 62.852 0.195 RESID 73 (T): CB 70.775 70.775 69.697 1.079 RESID 73 (T): H 8.975 8.975 8.443 0.532 RESID 74 (S): N 116.660 116.660 117.713 -1.053 RESID 74 (S): HA 4.353 4.353 4.114 0.239 RESID 74 (S): C 175.264 175.264 175.806 -0.542 RESID 74 (S): CA 58.287 58.287 58.293 -0.006 RESID 74 (S): CB 64.606 64.606 64.355 0.251 RESID 74 (S): H 8.285 8.285 8.393 -0.108 RESID 75 (V): N 121.894 121.894 123.567 -1.673 RESID 75 (V): HA 3.700 3.700 3.196 0.504 RESID 75 (V): C 174.200 174.200 175.179 -0.979 RESID 75 (V): CA 62.391 62.391 63.700 -1.310 RESID 75 (V): CB 32.342 32.342 31.603 0.739 RESID 75 (V): H 7.632 7.632 7.963 -0.331 N HA C CA CB H RESID 3 (P): ----- -0.007 1.163 0.207 -0.125 ----- RESID 4 (S): -1.442 -0.123 0.171 0.975 -1.741 0.406 RESID 5 (A): 1.772 0.175 0.014 -1.112 0.447 -0.130 RESID 6 (D): 1.769 -0.024 -1.048 -1.034 0.256 -0.253 RESID 7 (Q): -0.165 0.037 -1.255 0.409 0.644 0.303 RESID 8 (V): -2.097 0.103 -1.101 -1.078 -0.446 0.125 RESID 9 (R): 0.101 -0.211 1.196 1.415 -0.156 -0.250 RESID 10 (Y): 4.390 0.080 -0.863 -1.156 -0.389 -0.354 RESID 11 (N): 0.018 0.178 0.315 ----- -1.675 -0.230 RESID 12 (Y): 8.637 0.222 -3.053 -1.019 -0.249 0.600 RESID 13 (T): 4.919 -0.085 -0.873 0.384 -1.306 -1.046 RESID 14 (E): 2.982 -0.334 1.730 1.781 -1.002 -0.004 RESID 15 (L): 1.591 -0.365 ----- 1.962 -3.057 0.443 RESID 16 (P): ----- -0.074 -0.007 0.285 0.110 ----- RESID 17 (N): -2.960 -0.048 0.524 0.047 -0.226 -0.653 RESID 18 (G): 2.309 ----- -0.351 0.092 ----- 0.502 RESID 19 (E): -1.050 -0.137 0.322 1.333 0.668 -0.594 RESID 20 (Y): 2.193 -0.288 1.275 0.390 -1.256 0.000 RESID 21 (C): 2.314 -0.197 -0.991 -1.458 12.016 0.572 RESID 22 (Y): -2.204 0.203 -2.138 -1.535 -1.281 0.906 RESID 23 (T): -1.357 -0.434 ----- -0.979 -1.143 -0.629 RESID 24 (P): ----- -0.611 -0.059 1.604 -0.356 ----- RESID 25 (R): -0.015 -0.154 0.725 1.900 0.126 0.124 RESID 26 (R): 2.736 -0.253 1.797 3.275 -2.660 0.793 RESID 27 (R): -1.020 0.416 -0.207 ----- 0.861 -0.034 RESID 28 (C): -5.232 0.480 0.522 -3.624 17.973 -0.224 RESID 29 (T): -1.574 -0.003 0.345 -0.439 0.508 1.437 RESID 30 (S): -0.786 -0.130 0.751 -0.060 -0.923 -0.150 RESID 31 (A): -1.056 -0.365 0.417 1.254 -0.944 0.309 RESID 32 (D): -1.976 0.043 0.963 -0.529 -0.787 -0.452 RESID 33 (Q): -0.301 -0.255 -0.205 -0.483 0.638 -0.179 RESID 34 (C): -2.822 0.640 -0.954 -4.164 11.778 -0.706 RESID 35 (C): -8.050 0.343 -2.411 -5.465 14.125 0.972 RESID 36 (R): -5.473 -0.480 ----- -1.503 -1.077 0.504 RESID 37 (P): ----- -0.187 -0.660 -0.583 -0.514 ----- RESID 38 (Y): 1.071 -0.162 0.556 0.310 0.138 0.050 RESID 39 (D): 0.607 -0.026 0.329 -1.957 -1.370 0.442 RESID 40 (T): -3.842 -0.072 -0.513 -1.268 -0.386 -0.382 RESID 41 (T): -1.484 0.223 0.699 -0.583 0.554 0.600 RESID 42 (A): -0.256 0.037 1.554 0.164 1.609 -0.839 RESID 43 (A): 2.616 -0.002 -0.902 -0.587 2.625 0.409 RESID 44 (F): -0.230 -0.010 -2.027 0.419 0.554 0.907 RESID 45 (H): 2.441 0.637 -0.365 -0.306 2.559 0.064 RESID 46 (G): -0.963 ----- -2.899 -0.223 ----- -0.018 RESID 47 (C): -4.381 -0.207 -1.159 -3.876 15.047 -0.140 RESID 48 (G): -0.465 ----- 1.458 1.376 ----- -0.090 RESID 49 (R): 5.360 0.131 -0.648 -1.187 -1.419 0.702 RESID 50 (I): -3.066 -0.206 -0.021 1.508 -0.545 -0.644 RESID 51 (W): 0.669 0.371 ----- -0.337 -0.135 0.063 RESID 52 (P): ----- -0.114 0.388 1.210 -0.274 ----- RESID 53 (K): -0.806 -0.089 -1.174 0.284 1.397 0.111 RESID 54 (D): -0.764 -0.089 0.491 -0.131 1.019 -0.709 RESID 55 (K): -1.841 -0.108 0.187 -0.306 0.386 0.362 RESID 56 (R): 0.014 -0.005 0.873 -0.004 0.996 0.456 RESID 57 (E): -1.231 -0.199 ----- 0.759 0.065 0.533 RESID 58 (K): -2.062 -0.271 -0.311 -0.228 -0.813 -0.201 RESID 59 (V): -1.122 0.007 0.042 0.119 0.807 -0.055 RESID 60 (D): -4.136 -0.296 1.097 0.073 0.496 -0.502 RESID 61 (R): -0.175 0.235 2.359 1.234 1.801 0.220 RESID 62 (C): -0.343 0.735 3.092 -4.130 11.688 0.231 RESID 63 (Y): -3.582 -0.130 -0.020 1.255 0.981 0.730 RESID 64 (I): 0.021 0.286 1.245 ----- 0.235 0.603 RESID 65 (C): -3.295 0.431 -0.878 -1.651 18.629 0.195 RESID 66 (N): -3.558 -0.013 -1.093 0.731 -2.084 0.486 RESID 67 (N): 2.042 0.017 1.670 0.691 -0.935 -0.571 RESID 68 (E): -1.459 -0.168 -0.750 1.472 0.203 0.779 RESID 69 (K): -0.503 -0.544 -1.219 0.747 -1.375 0.129 RESID 70 (T): -0.571 0.026 0.986 -1.561 -0.575 0.171 RESID 71 (L): 1.842 0.016 -0.082 1.293 0.101 0.011 RESID 72 (C): 0.041 0.578 -0.785 -2.128 19.315 -0.398 RESID 73 (T): -2.469 -0.061 -1.467 0.195 1.079 0.532 RESID 74 (S): -1.053 0.239 -0.542 -0.006 0.251 -0.108 RESID 75 (V): -1.673 0.504 -0.979 -1.310 0.739 -0.331 DATA CS_STAT_INFO N RMS: 2.690 ppm Count: 69 Average Difference: 0.449 +/- 2.672 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 77 Average Difference: -0.001 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 1.180 ppm Count: 68 Average Difference: 0.070 +/- 1.186 ppm DATA CS_STAT_INFO CA RMS: 1.560 ppm Count: 71 Average Difference: 0.246 +/- 1.551 ppm DATA CS_STAT_INFO CB RMS: 5.262 ppm Count: 71 Average Difference: -1.586 +/- 5.053 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 69 Average Difference: -0.093 +/- 0.498 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.088 117.088 115.265 1.823 RESID 2 (T): HA 4.647 4.647 4.666 -0.019 RESID 2 (T): CA 60.100 60.100 60.706 -0.607 RESID 2 (T): CB 69.896 69.896 69.776 0.120 RESID 2 (T): H 8.589 8.589 7.849 0.740 RESID 3 (P): HA 4.491 4.491 4.655 -0.164 RESID 3 (P): C 176.612 176.612 175.128 1.484 RESID 3 (P): CA 63.242 63.242 62.866 0.376 RESID 3 (P): CB 32.265 32.265 32.577 -0.312 RESID 4 (S): N 115.809 115.809 115.738 0.071 RESID 4 (S): HA 4.462 4.462 4.546 -0.084 RESID 4 (S): C 174.858 174.858 174.757 0.101 RESID 4 (S): CA 58.094 58.094 57.273 0.821 RESID 4 (S): CB 64.309 64.309 65.447 -1.138 RESID 4 (S): H 8.221 8.221 7.931 0.290 RESID 5 (A): N 125.967 125.967 123.819 2.148 RESID 5 (A): HA 4.222 4.222 4.122 0.100 RESID 5 (A): C 178.703 178.703 177.728 0.975 RESID 5 (A): CA 53.717 53.717 54.733 -1.016 RESID 5 (A): CB 18.682 18.682 18.307 0.375 RESID 5 (A): H 8.586 8.586 8.698 -0.112 RESID 6 (D): N 118.445 118.445 115.492 2.953 RESID 6 (D): HA 4.389 4.389 4.447 -0.058 RESID 6 (D): C 177.831 177.831 178.931 -1.100 RESID 6 (D): CA 55.739 55.739 56.261 -0.523 RESID 6 (D): CB 40.830 40.830 40.813 0.017 RESID 6 (D): H 8.241 8.241 8.145 0.096 RESID 7 (Q): N 117.860 117.860 117.440 0.420 RESID 7 (Q): HA 4.212 4.212 4.156 0.056 RESID 7 (Q): C 176.776 176.776 177.140 -0.364 RESID 7 (Q): CA 58.131 58.131 58.009 0.122 RESID 7 (Q): CB 29.842 29.842 29.455 0.387 RESID 7 (Q): H 8.210 8.210 8.122 0.088 RESID 8 (V): N 108.579 108.579 109.650 -1.071 RESID 8 (V): HA 4.378 4.378 4.247 0.131 RESID 8 (V): C 174.825 174.825 175.752 -0.927 RESID 8 (V): CA 59.994 59.994 61.192 -1.198 RESID 8 (V): CB 30.694 30.694 30.998 -0.304 RESID 8 (V): H 7.275 7.275 7.062 0.213 RESID 9 (R): N 121.186 121.186 121.021 0.165 RESID 9 (R): HA 4.185 4.185 4.392 -0.207 RESID 9 (R): C 176.196 176.196 174.987 1.209 RESID 9 (R): CA 57.023 57.023 55.922 1.101 RESID 9 (R): CB 31.469 31.469 31.648 -0.179 RESID 9 (R): H 7.196 7.196 7.479 -0.283 RESID 10 (Y): N 119.087 119.087 113.909 5.178 RESID 10 (Y): HA 5.083 5.083 5.076 0.007 RESID 10 (Y): C 173.055 173.055 173.718 -0.663 RESID 10 (Y): CA 54.637 54.637 55.874 -1.237 RESID 10 (Y): CB 41.175 41.175 40.918 0.257 RESID 10 (Y): H 7.599 7.599 7.928 -0.329 RESID 11 (N): N 118.812 118.812 118.600 0.212 RESID 11 (N): HA 4.760 4.760 4.656 0.104 RESID 11 (N): C 174.212 174.212 174.133 0.079 RESID 11 (N): CB 39.171 39.171 41.606 -2.436 RESID 11 (N): H 8.605 8.605 8.742 -0.137 RESID 12 (Y): N 130.156 130.156 122.790 7.366 RESID 12 (Y): HA 4.892 4.892 4.709 0.183 RESID 12 (Y): C 173.280 173.280 176.419 -3.139 RESID 12 (Y): CA 57.951 57.951 58.726 -0.775 RESID 12 (Y): CB 38.465 38.465 37.837 0.628 RESID 12 (Y): H 9.064 9.064 8.620 0.444 RESID 13 (T): N 122.015 122.015 116.611 5.404 RESID 13 (T): HA 4.554 4.554 4.673 -0.119 RESID 13 (T): C 172.136 172.136 173.105 -0.969 RESID 13 (T): CA 60.106 60.106 59.849 0.257 RESID 13 (T): CB 70.333 70.333 71.498 -1.165 RESID 13 (T): H 7.546 7.546 8.415 -0.869 RESID 14 (E): N 122.711 122.711 120.921 1.790 RESID 14 (E): HA 3.777 3.777 3.995 -0.218 RESID 14 (E): C 177.329 177.329 175.463 1.866 RESID 14 (E): CA 57.385 57.385 55.175 2.209 RESID 14 (E): CB 30.200 30.200 30.957 -0.757 RESID 14 (E): H 8.347 8.347 8.409 -0.062 RESID 15 (L): N 124.320 124.320 123.462 0.858 RESID 15 (L): HA 4.465 4.465 4.872 -0.407 RESID 15 (L): CA 53.561 53.561 51.354 2.207 RESID 15 (L): CB 40.371 40.371 43.990 -3.619 RESID 15 (L): H 9.075 9.075 8.526 0.549 RESID 16 (P): HA 4.256 4.256 4.341 -0.085 RESID 16 (P): C 176.513 176.513 176.917 -0.404 RESID 16 (P): CA 65.263 65.263 64.827 0.436 RESID 16 (P): CB 31.678 31.678 31.758 -0.080 RESID 17 (N): N 112.004 112.004 115.212 -3.208 RESID 17 (N): HA 4.544 4.544 4.587 -0.043 RESID 17 (N): C 176.680 176.680 176.140 0.540 RESID 17 (N): CA 52.734 52.734 52.709 0.025 RESID 17 (N): CB 37.357 37.357 37.551 -0.194 RESID 17 (N): H 7.424 7.424 8.068 -0.644 RESID 18 (G): N 108.662 108.662 107.199 1.463 RESID 18 (G): C 174.170 174.170 174.435 -0.265 RESID 18 (G): CA 45.189 45.189 44.985 0.204 RESID 18 (G): H 8.209 8.209 7.738 0.471 RESID 19 (E): N 119.752 119.752 120.678 -0.926 RESID 19 (E): HA 4.478 4.478 4.533 -0.055 RESID 19 (E): C 176.133 176.133 175.805 0.328 RESID 19 (E): CA 55.160 55.160 54.925 0.235 RESID 19 (E): CB 31.300 31.300 30.890 0.410 RESID 19 (E): H 7.613 7.613 8.179 -0.566 RESID 20 (Y): N 120.277 120.277 118.320 1.957 RESID 20 (Y): HA 4.203 4.203 4.541 -0.338 RESID 20 (Y): C 176.660 176.660 174.985 1.675 RESID 20 (Y): CA 61.120 61.120 59.968 1.152 RESID 20 (Y): CB 39.115 39.115 40.597 -1.482 RESID 20 (Y): H 8.691 8.691 8.531 0.160 RESID 21 (C): N 115.649 115.649 112.125 3.524 RESID 21 (C): HA 4.441 4.441 4.587 -0.146 RESID 21 (C): C 171.918 171.918 172.941 -1.023 RESID 21 (C): CA 55.104 55.104 57.298 -2.194 RESID 21 (C): CB 41.783 41.783 29.143 12.640 RESID 21 (C): H 8.051 8.051 7.594 0.457 RESID 22 (Y): N 120.251 120.251 122.439 -2.188 RESID 22 (Y): HA 4.916 4.916 4.676 0.240 RESID 22 (Y): C 174.482 174.482 176.518 -2.036 RESID 22 (Y): CA 55.333 55.333 57.348 -2.015 RESID 22 (Y): CB 37.509 37.509 38.532 -1.023 RESID 22 (Y): H 9.515 9.515 8.617 0.898 RESID 23 (T): N 117.046 117.046 118.032 -0.986 RESID 23 (T): HA 3.577 3.577 4.036 -0.459 RESID 23 (T): CA 60.603 60.603 61.171 -0.568 RESID 23 (T): CB 66.902 66.902 68.399 -1.497 RESID 23 (T): H 8.049 8.049 8.594 -0.545 RESID 24 (P): HA 3.813 3.813 4.150 -0.337 RESID 24 (P): C 176.768 176.768 176.946 -0.178 RESID 24 (P): CA 65.026 65.026 63.363 1.663 RESID 24 (P): CB 31.597 31.597 32.092 -0.495 RESID 25 (R): N 112.632 112.632 115.191 -2.559 RESID 25 (R): HA 3.738 3.738 3.946 -0.208 RESID 25 (R): C 175.661 175.661 174.585 1.076 RESID 25 (R): CA 59.482 59.482 57.575 1.907 RESID 25 (R): CB 27.713 27.713 28.353 -0.640 RESID 25 (R): H 9.026 9.026 8.875 0.151 RESID 26 (R): N 122.605 122.605 119.167 3.438 RESID 26 (R): HA 4.271 4.271 4.483 -0.212 RESID 26 (R): C 176.575 176.575 175.234 1.341 RESID 26 (R): CA 56.864 56.864 53.673 3.191 RESID 26 (R): CB 30.409 30.409 32.882 -2.473 RESID 26 (R): H 8.351 8.351 7.499 0.852 RESID 27 (R): N 123.927 123.927 125.119 -1.192 RESID 27 (R): HA 4.779 4.779 4.335 0.444 RESID 27 (R): C 175.533 175.533 175.761 -0.228 RESID 27 (R): CB 30.596 30.596 29.426 1.170 RESID 27 (R): H 8.488 8.488 8.528 -0.040 RESID 28 (C): N 117.880 117.880 122.391 -4.511 RESID 28 (C): HA 5.280 5.280 4.748 0.532 RESID 28 (C): C 173.693 173.693 173.491 0.202 RESID 28 (C): CA 53.207 53.207 56.468 -3.261 RESID 28 (C): CB 48.562 48.562 30.620 17.942 RESID 28 (C): H 8.165 8.165 8.351 -0.186 RESID 29 (T): N 111.260 111.260 113.237 -1.977 RESID 29 (T): HA 4.510 4.510 4.464 0.046 RESID 29 (T): C 174.605 174.605 174.318 0.287 RESID 29 (T): CA 61.935 61.935 61.810 0.125 RESID 29 (T): CB 70.119 70.119 69.260 0.859 RESID 29 (T): H 9.863 9.863 8.476 1.387 RESID 30 (S): N 116.499 116.499 116.774 -0.275 RESID 30 (S): HA 4.621 4.621 4.746 -0.125 RESID 30 (S): C 174.756 174.756 173.603 1.153 RESID 30 (S): CA 56.770 56.770 56.827 -0.057 RESID 30 (S): CB 65.163 65.163 66.536 -1.373 RESID 30 (S): H 7.842 7.842 8.087 -0.245 RESID 31 (A): N 126.961 126.961 127.398 -0.437 RESID 31 (A): HA 3.803 3.803 4.192 -0.389 RESID 31 (A): C 178.519 178.519 178.104 0.415 RESID 31 (A): CA 55.677 55.677 54.277 1.400 RESID 31 (A): CB 17.686 17.686 18.574 -0.888 RESID 31 (A): H 9.143 9.143 8.822 0.321 RESID 32 (D): N 114.156 114.156 117.105 -2.949 RESID 32 (D): HA 4.434 4.434 4.434 -0.000 RESID 32 (D): C 178.382 178.382 178.470 -0.088 RESID 32 (D): CA 56.149 56.149 56.984 -0.835 RESID 32 (D): CB 40.100 40.100 40.930 -0.830 RESID 32 (D): H 8.090 8.090 8.535 -0.445 RESID 33 (Q): N 116.824 116.824 119.312 -2.488 RESID 33 (Q): HA 3.863 3.863 4.185 -0.322 RESID 33 (Q): C 176.437 176.437 176.556 -0.119 RESID 33 (Q): CA 57.098 57.098 57.795 -0.697 RESID 33 (Q): CB 29.902 29.902 29.318 0.584 RESID 33 (Q): H 7.325 7.325 7.603 -0.278 RESID 34 (C): N 116.791 116.791 120.696 -3.905 RESID 34 (C): HA 4.988 4.988 4.210 0.778 RESID 34 (C): C 174.705 174.705 175.489 -0.784 RESID 34 (C): CA 54.699 54.699 59.072 -4.373 RESID 34 (C): CB 37.952 37.952 26.179 11.773 RESID 34 (C): H 7.392 7.392 7.442 -0.050 RESID 35 (C): N 120.838 120.838 128.749 -7.911 RESID 35 (C): HA 4.500 4.500 4.131 0.369 RESID 35 (C): C 172.770 172.770 175.064 -2.294 RESID 35 (C): CA 55.169 55.169 60.663 -5.494 RESID 35 (C): CB 40.170 40.170 25.954 14.216 RESID 35 (C): H 9.263 9.263 8.272 0.991 RESID 36 (R): N 120.291 120.291 126.248 -5.957 RESID 36 (R): HA 3.977 3.977 4.524 -0.547 RESID 36 (R): CA 53.859 53.859 55.089 -1.230 RESID 36 (R): CB 29.409 29.409 30.521 -1.112 RESID 36 (R): H 9.008 9.008 8.534 0.474 RESID 37 (P): HA 4.620 4.620 4.831 -0.211 RESID 37 (P): C 175.468 175.468 176.361 -0.893 RESID 37 (P): CA 61.922 61.922 62.449 -0.527 RESID 37 (P): CB 32.245 32.245 32.715 -0.470 RESID 38 (Y): N 120.939 120.939 121.232 -0.293 RESID 38 (Y): HA 4.019 4.019 4.155 -0.136 RESID 38 (Y): C 175.921 175.921 175.273 0.648 RESID 38 (Y): CA 60.973 60.973 60.835 0.138 RESID 38 (Y): CB 39.274 39.274 39.002 0.272 RESID 38 (Y): H 8.008 8.008 8.001 0.007 RESID 39 (D): N 116.741 116.741 116.338 0.403 RESID 39 (D): HA 4.886 4.886 5.013 -0.127 RESID 39 (D): C 176.845 176.845 176.552 0.293 RESID 39 (D): CA 51.757 51.757 53.927 -2.170 RESID 39 (D): CB 40.339 40.339 42.197 -1.858 RESID 39 (D): H 8.488 8.488 8.045 0.443 RESID 40 (T): N 113.915 113.915 116.811 -2.896 RESID 40 (T): HA 4.350 4.350 4.324 0.026 RESID 40 (T): C 176.048 176.048 176.596 -0.548 RESID 40 (T): CA 63.336 63.336 64.907 -1.571 RESID 40 (T): CB 68.620 68.620 68.843 -0.223 RESID 40 (T): H 8.244 8.244 8.768 -0.524 RESID 41 (T): N 113.431 113.431 112.323 1.108 RESID 41 (T): HA 4.506 4.506 4.269 0.237 RESID 41 (T): C 175.519 175.519 175.047 0.472 RESID 41 (T): CA 63.401 63.401 63.409 -0.008 RESID 41 (T): CB 69.298 69.298 68.675 0.623 RESID 41 (T): H 8.547 8.547 8.149 0.398 RESID 42 (A): N 122.783 122.783 122.660 0.123 RESID 42 (A): HA 4.671 4.671 4.681 -0.010 RESID 42 (A): C 176.849 176.849 175.272 1.577 RESID 42 (A): CA 51.909 51.909 51.437 0.472 RESID 42 (A): CB 21.954 21.954 20.195 1.759 RESID 42 (A): H 7.218 7.218 8.130 -0.912 RESID 43 (A): N 123.174 123.174 120.354 2.820 RESID 43 (A): HA 4.883 4.883 4.922 -0.039 RESID 43 (A): C 173.998 173.998 174.899 -0.901 RESID 43 (A): CA 51.764 51.764 52.353 -0.589 RESID 43 (A): CB 23.357 23.357 20.750 2.607 RESID 43 (A): H 7.744 7.744 7.349 0.395 RESID 44 (F): N 114.138 114.138 114.335 -0.197 RESID 44 (F): HA 5.230 5.230 5.071 0.159 RESID 44 (F): C 171.217 171.217 173.033 -1.816 RESID 44 (F): CA 56.190 56.190 56.248 -0.058 RESID 44 (F): CB 42.248 42.248 41.719 0.529 RESID 44 (F): H 9.001 9.001 7.887 1.114 RESID 45 (H): N 117.879 117.879 115.682 2.197 RESID 45 (H): HA 5.535 5.535 5.079 0.456 RESID 45 (H): C 173.904 173.904 173.993 -0.089 RESID 45 (H): CA 53.226 53.226 53.840 -0.614 RESID 45 (H): CB 35.631 35.631 33.060 2.571 RESID 45 (H): H 8.221 8.221 8.239 -0.018 RESID 46 (G): N 104.953 104.953 106.023 -1.070 RESID 46 (G): C 168.387 168.387 171.039 -2.652 RESID 46 (G): CA 44.804 44.804 45.242 -0.438 RESID 46 (G): H 7.605 7.605 7.787 -0.182 RESID 47 (C): N 117.423 117.423 121.519 -4.096 RESID 47 (C): HA 5.086 5.086 5.361 -0.275 RESID 47 (C): C 174.451 174.451 175.534 -1.083 RESID 47 (C): CA 54.199 54.199 58.095 -3.896 RESID 47 (C): CB 42.627 42.627 27.938 14.689 RESID 47 (C): H 8.417 8.417 8.566 -0.149 RESID 48 (G): N 113.477 113.477 114.271 -0.794 RESID 48 (G): C 173.222 173.222 171.868 1.354 RESID 48 (G): CA 46.863 46.863 45.478 1.385 RESID 48 (G): H 9.179 9.179 9.211 -0.032 RESID 49 (R): N 124.846 124.846 119.627 5.219 RESID 49 (R): HA 4.885 4.885 4.712 0.173 RESID 49 (R): C 174.582 174.582 175.484 -0.902 RESID 49 (R): CA 54.256 54.256 55.452 -1.196 RESID 49 (R): CB 30.440 30.440 31.787 -1.347 RESID 49 (R): H 9.122 9.122 8.433 0.689 RESID 50 (I): N 115.179 115.179 118.423 -3.244 RESID 50 (I): HA 3.931 3.931 4.254 -0.323 RESID 50 (I): C 175.396 175.396 175.639 -0.243 RESID 50 (I): CA 62.264 62.264 61.236 1.028 RESID 50 (I): CB 38.319 38.319 38.741 -0.422 RESID 50 (I): H 7.717 7.717 8.533 -0.816 RESID 51 (W): N 120.956 120.956 123.057 -2.101 RESID 51 (W): HA 5.373 5.373 5.092 0.281 RESID 51 (W): CA 53.819 53.819 54.729 -0.910 RESID 51 (W): CB 30.432 30.432 29.303 1.129 RESID 51 (W): H 7.593 7.593 7.817 -0.224 RESID 52 (P): HA 4.187 4.187 4.294 -0.107 RESID 52 (P): C 178.771 178.771 178.237 0.534 RESID 52 (P): CA 66.379 66.379 65.185 1.194 RESID 52 (P): CB 32.088 32.088 32.386 -0.298 RESID 53 (K): N 117.078 117.078 118.145 -1.067 RESID 53 (K): HA 3.973 3.973 4.045 -0.072 RESID 53 (K): C 177.324 177.324 178.602 -1.278 RESID 53 (K): CA 59.885 59.885 59.888 -0.003 RESID 53 (K): CB 33.461 33.461 31.900 1.561 RESID 53 (K): H 8.716 8.716 8.569 0.147 RESID 54 (D): N 117.718 117.718 117.931 -0.213 RESID 54 (D): HA 4.505 4.505 4.543 -0.038 RESID 54 (D): C 178.760 178.760 177.998 0.762 RESID 54 (D): CA 56.871 56.871 56.914 -0.043 RESID 54 (D): CB 41.683 41.683 40.428 1.255 RESID 54 (D): H 7.118 7.118 7.868 -0.750 RESID 55 (K): N 118.047 118.047 120.795 -2.748 RESID 55 (K): HA 3.979 3.979 4.038 -0.059 RESID 55 (K): C 179.406 179.406 178.867 0.539 RESID 55 (K): CA 59.239 59.239 59.142 0.097 RESID 55 (K): CB 32.767 32.767 32.482 0.285 RESID 55 (K): H 7.707 7.707 7.450 0.257 RESID 56 (R): N 119.454 119.454 117.908 1.546 RESID 56 (R): HA 4.118 4.118 4.162 -0.044 RESID 56 (R): C 178.202 178.202 178.163 0.039 RESID 56 (R): CA 58.893 58.893 58.693 0.200 RESID 56 (R): CB 30.577 30.577 30.026 0.551 RESID 56 (R): H 8.357 8.357 7.944 0.413 RESID 57 (E): N 116.713 116.713 117.859 -1.146 RESID 57 (E): HA 4.092 4.092 4.309 -0.217 RESID 57 (E): CA 57.218 57.218 56.594 0.623 RESID 57 (E): CB 29.878 29.878 30.164 -0.286 RESID 57 (E): H 8.115 8.115 7.416 0.699 RESID 58 (K): N 115.386 115.386 117.222 -1.836 RESID 58 (K): HA 3.668 3.668 3.963 -0.295 RESID 58 (K): C 174.596 174.596 174.731 -0.135 RESID 58 (K): CA 57.062 57.062 57.229 -0.167 RESID 58 (K): CB 29.015 29.015 30.068 -1.053 RESID 58 (K): H 7.752 7.752 8.012 -0.260 RESID 59 (V): N 117.088 117.088 119.399 -2.311 RESID 59 (V): HA 4.278 4.278 4.252 0.026 RESID 59 (V): C 173.825 173.825 173.925 -0.100 RESID 59 (V): CA 60.867 60.867 60.356 0.511 RESID 59 (V): CB 35.120 35.120 34.337 0.783 RESID 59 (V): H 7.468 7.468 7.573 -0.105 RESID 60 (D): N 124.265 124.265 128.808 -4.543 RESID 60 (D): HA 4.510 4.510 4.795 -0.285 RESID 60 (D): C 176.358 176.358 175.108 1.250 RESID 60 (D): CA 54.875 54.875 54.834 0.041 RESID 60 (D): CB 42.428 42.428 41.557 0.871 RESID 60 (D): H 7.998 7.998 8.511 -0.513 RESID 61 (R): N 120.787 120.787 122.323 -1.536 RESID 61 (R): HA 5.348 5.348 5.125 0.223 RESID 61 (R): C 177.503 177.503 175.081 2.422 RESID 61 (R): CA 55.161 55.161 54.055 1.106 RESID 61 (R): CB 36.924 36.924 35.098 1.826 RESID 61 (R): H 9.166 9.166 8.412 0.754 RESID 62 (C): N 120.884 120.884 120.977 -0.093 RESID 62 (C): HA 5.537 5.537 4.909 0.628 RESID 62 (C): C 177.442 177.442 174.377 3.065 RESID 62 (C): CA 55.070 55.070 59.086 -4.016 RESID 62 (C): CB 38.199 38.199 26.931 11.268 RESID 62 (C): H 8.813 8.813 8.623 0.190 RESID 63 (Y): N 122.099 122.099 124.787 -2.688 RESID 63 (Y): HA 4.991 4.991 5.090 -0.099 RESID 63 (Y): C 173.066 173.066 172.991 0.075 RESID 63 (Y): CA 56.849 56.849 55.835 1.014 RESID 63 (Y): CB 42.027 42.027 40.955 1.072 RESID 63 (Y): H 9.065 9.065 8.258 0.807 RESID 64 (I): N 119.909 119.909 120.024 -0.115 RESID 64 (I): HA 4.835 4.835 4.464 0.371 RESID 64 (I): C 175.853 175.853 174.682 1.171 RESID 64 (I): CB 41.912 41.912 41.371 0.541 RESID 64 (I): H 8.471 8.471 7.888 0.583 RESID 65 (C): N 121.445 121.445 125.316 -3.871 RESID 65 (C): HA 5.627 5.627 5.155 0.472 RESID 65 (C): C 173.189 173.189 174.280 -1.091 RESID 65 (C): CA 55.479 55.479 57.185 -1.706 RESID 65 (C): CB 49.868 49.868 30.942 18.926 RESID 65 (C): H 8.227 8.227 8.072 0.155 RESID 66 (N): N 116.965 116.965 120.052 -3.087 RESID 66 (N): HA 4.867 4.867 4.834 0.033 RESID 66 (N): C 176.131 176.131 177.054 -0.923 RESID 66 (N): CA 52.671 52.671 51.766 0.905 RESID 66 (N): CB 37.047 37.047 39.045 -1.998 RESID 66 (N): H 8.851 8.851 8.543 0.308 RESID 67 (N): N 120.024 120.024 118.672 1.352 RESID 67 (N): HA 4.628 4.628 4.686 -0.058 RESID 67 (N): C 177.594 177.594 176.046 1.548 RESID 67 (N): CA 56.696 56.696 55.665 1.031 RESID 67 (N): CB 37.563 37.563 38.349 -0.786 RESID 67 (N): H 8.034 8.034 8.618 -0.584 RESID 68 (E): N 116.745 116.745 116.851 -0.106 RESID 68 (E): HA 4.133 4.133 4.329 -0.196 RESID 68 (E): C 175.401 175.401 175.678 -0.277 RESID 68 (E): CA 57.911 57.911 56.669 1.242 RESID 68 (E): CB 29.601 29.601 29.469 0.132 RESID 68 (E): H 9.147 9.147 8.331 0.816 RESID 69 (K): N 116.160 116.160 116.515 -0.355 RESID 69 (K): HA 3.672 3.672 4.249 -0.577 RESID 69 (K): C 175.378 175.378 176.722 -1.344 RESID 69 (K): CA 58.499 58.499 57.787 0.712 RESID 69 (K): CB 28.959 28.959 30.455 -1.496 RESID 69 (K): H 8.460 8.460 8.316 0.144 RESID 70 (T): N 108.541 108.541 109.169 -0.628 RESID 70 (T): HA 4.359 4.359 4.283 0.076 RESID 70 (T): C 175.227 175.227 174.370 0.857 RESID 70 (T): CA 61.566 61.566 63.304 -1.738 RESID 70 (T): CB 70.002 70.002 70.240 -0.238 RESID 70 (T): H 8.603 8.603 8.276 0.327 RESID 71 (L): N 125.002 125.002 122.324 2.678 RESID 71 (L): HA 4.709 4.709 4.665 0.044 RESID 71 (L): C 174.270 174.270 174.324 -0.054 RESID 71 (L): CA 55.425 55.425 54.631 0.794 RESID 71 (L): CB 44.679 44.679 45.209 -0.530 RESID 71 (L): H 7.928 7.928 7.940 -0.012 RESID 72 (C): N 122.098 122.098 120.723 1.375 RESID 72 (C): HA 5.864 5.864 5.211 0.653 RESID 72 (C): C 174.001 174.001 174.492 -0.491 RESID 72 (C): CA 55.301 55.301 57.527 -2.226 RESID 72 (C): CB 51.331 51.331 32.093 19.238 RESID 72 (C): H 8.595 8.595 8.760 -0.165 RESID 73 (T): N 113.928 113.928 116.241 -2.313 RESID 73 (T): HA 4.224 4.224 4.280 -0.056 RESID 73 (T): C 173.785 173.785 175.244 -1.459 RESID 73 (T): CA 63.047 63.047 62.870 0.177 RESID 73 (T): CB 70.775 70.775 69.657 1.118 RESID 73 (T): H 8.975 8.975 8.458 0.517 RESID 74 (S): N 116.660 116.660 118.194 -1.534 RESID 74 (S): HA 4.353 4.353 4.176 0.177 RESID 74 (S): C 175.264 175.264 176.107 -0.843 RESID 74 (S): CA 58.287 58.287 58.161 0.126 RESID 74 (S): CB 64.606 64.606 64.213 0.393 RESID 74 (S): H 8.285 8.285 8.459 -0.174 RESID 75 (V): N 121.894 121.894 123.929 -2.035 RESID 75 (V): HA 3.700 3.700 3.240 0.460 RESID 75 (V): C 174.200 174.200 175.276 -1.076 RESID 75 (V): CA 62.391 62.391 64.015 -1.624 RESID 75 (V): CB 32.342 32.342 31.390 0.952 RESID 75 (V): H 7.632 7.632 8.098 -0.466 N HA C CA CB H RESID 3 (P): ----- -0.164 1.484 0.376 -0.312 ----- RESID 4 (S): 0.071 -0.084 0.101 0.821 -1.138 0.290 RESID 5 (A): 2.148 0.100 0.975 -1.016 0.375 -0.112 RESID 6 (D): 2.953 -0.058 -1.100 -0.523 0.017 0.096 RESID 7 (Q): 0.420 0.056 -0.364 0.122 0.387 0.088 RESID 8 (V): -1.071 0.131 -0.927 -1.198 -0.304 0.213 RESID 9 (R): 0.165 -0.207 1.209 1.101 -0.179 -0.283 RESID 10 (Y): 5.178 0.007 -0.663 -1.237 0.257 -0.329 RESID 11 (N): 0.212 0.104 0.079 ----- -2.436 -0.137 RESID 12 (Y): 7.366 0.183 -3.139 -0.775 0.628 0.444 RESID 13 (T): 5.404 -0.119 -0.969 0.257 -1.165 -0.869 RESID 14 (E): 1.790 -0.218 1.866 2.209 -0.757 -0.062 RESID 15 (L): 0.858 -0.407 ----- 2.207 -3.619 0.549 RESID 16 (P): ----- -0.085 -0.404 0.436 -0.080 ----- RESID 17 (N): -3.208 -0.043 0.540 0.025 -0.194 -0.644 RESID 18 (G): 1.463 ----- -0.265 0.204 ----- 0.471 RESID 19 (E): -0.926 -0.055 0.328 0.235 0.410 -0.566 RESID 20 (Y): 1.957 -0.338 1.675 1.152 -1.482 0.160 RESID 21 (C): 3.524 -0.146 -1.023 -2.194 12.640 0.457 RESID 22 (Y): -2.188 0.240 -2.036 -2.015 -1.023 0.898 RESID 23 (T): -0.986 -0.459 ----- -0.568 -1.497 -0.545 RESID 24 (P): ----- -0.337 -0.178 1.663 -0.495 ----- RESID 25 (R): -2.559 -0.208 1.076 1.907 -0.640 0.151 RESID 26 (R): 3.438 -0.212 1.341 3.191 -2.473 0.852 RESID 27 (R): -1.192 0.444 -0.228 ----- 1.170 -0.040 RESID 28 (C): -4.511 0.532 0.202 -3.261 17.942 -0.186 RESID 29 (T): -1.977 0.046 0.287 0.125 0.859 1.387 RESID 30 (S): -0.275 -0.125 1.153 -0.057 -1.373 -0.245 RESID 31 (A): -0.437 -0.389 0.415 1.400 -0.888 0.321 RESID 32 (D): -2.949 -0.000 -0.088 -0.835 -0.830 -0.445 RESID 33 (Q): -2.488 -0.322 -0.119 -0.697 0.584 -0.278 RESID 34 (C): -3.905 0.778 -0.784 -4.373 11.773 -0.050 RESID 35 (C): -7.911 0.369 -2.294 -5.494 14.216 0.991 RESID 36 (R): -5.957 -0.547 ----- -1.230 -1.112 0.474 RESID 37 (P): ----- -0.211 -0.893 -0.527 -0.470 ----- RESID 38 (Y): -0.293 -0.136 0.648 0.138 0.272 0.007 RESID 39 (D): 0.403 -0.127 0.293 -2.170 -1.858 0.443 RESID 40 (T): -2.896 0.026 -0.548 -1.571 -0.223 -0.524 RESID 41 (T): 1.108 0.237 0.472 -0.008 0.623 0.398 RESID 42 (A): 0.123 -0.010 1.577 0.472 1.759 -0.912 RESID 43 (A): 2.820 -0.039 -0.901 -0.589 2.607 0.395 RESID 44 (F): -0.197 0.159 -1.816 -0.058 0.529 1.114 RESID 45 (H): 2.197 0.456 -0.089 -0.614 2.571 -0.018 RESID 46 (G): -1.070 ----- -2.652 -0.438 ----- -0.182 RESID 47 (C): -4.096 -0.275 -1.083 -3.896 14.689 -0.149 RESID 48 (G): -0.794 ----- 1.354 1.385 ----- -0.032 RESID 49 (R): 5.219 0.173 -0.902 -1.196 -1.347 0.689 RESID 50 (I): -3.244 -0.323 -0.243 1.028 -0.422 -0.816 RESID 51 (W): -2.101 0.281 ----- -0.910 1.129 -0.224 RESID 52 (P): ----- -0.107 0.534 1.194 -0.298 ----- RESID 53 (K): -1.067 -0.072 -1.278 -0.003 1.561 0.147 RESID 54 (D): -0.213 -0.038 0.762 -0.043 1.255 -0.750 RESID 55 (K): -2.748 -0.059 0.539 0.097 0.285 0.257 RESID 56 (R): 1.546 -0.044 0.039 0.200 0.551 0.413 RESID 57 (E): -1.146 -0.217 ----- 0.623 -0.286 0.699 RESID 58 (K): -1.836 -0.295 -0.135 -0.167 -1.053 -0.260 RESID 59 (V): -2.311 0.026 -0.100 0.511 0.783 -0.105 RESID 60 (D): -4.543 -0.285 1.250 0.041 0.871 -0.513 RESID 61 (R): -1.536 0.223 2.422 1.106 1.826 0.754 RESID 62 (C): -0.093 0.628 3.065 -4.016 11.268 0.190 RESID 63 (Y): -2.688 -0.099 0.075 1.014 1.072 0.807 RESID 64 (I): -0.115 0.371 1.171 ----- 0.541 0.583 RESID 65 (C): -3.871 0.472 -1.091 -1.706 18.926 0.155 RESID 66 (N): -3.087 0.033 -0.923 0.905 -1.998 0.308 RESID 67 (N): 1.352 -0.058 1.548 1.031 -0.786 -0.584 RESID 68 (E): -0.106 -0.196 -0.277 1.242 0.132 0.816 RESID 69 (K): -0.355 -0.577 -1.344 0.712 -1.496 0.144 RESID 70 (T): -0.628 0.076 0.857 -1.738 -0.238 0.327 RESID 71 (L): 2.678 0.044 -0.054 0.794 -0.530 -0.012 RESID 72 (C): 1.375 0.653 -0.491 -2.226 19.238 -0.165 RESID 73 (T): -2.313 -0.056 -1.459 0.177 1.118 0.517 RESID 74 (S): -1.534 0.177 -0.843 0.126 0.393 -0.174 RESID 75 (V): -2.035 0.460 -1.076 -1.624 0.952 -0.466 DATA CS_STAT_INFO N RMS: 2.752 ppm Count: 69 Average Difference: 0.462 +/- 2.733 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 77 Average Difference: 0.004 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.166 ppm Count: 68 Average Difference: 0.051 +/- 1.173 ppm DATA CS_STAT_INFO CA RMS: 1.578 ppm Count: 71 Average Difference: 0.273 +/- 1.565 ppm DATA CS_STAT_INFO CB RMS: 5.283 ppm Count: 71 Average Difference: -1.596 +/- 5.072 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 69 Average Difference: -0.102 +/- 0.504 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.088 117.088 115.730 1.358 RESID 2 (T): HA 4.647 4.647 4.752 -0.105 RESID 2 (T): CA 60.100 60.100 59.064 1.036 RESID 2 (T): CB 69.896 69.896 69.590 0.306 RESID 2 (T): H 8.589 8.589 7.694 0.895 RESID 3 (P): HA 4.491 4.491 4.799 -0.308 RESID 3 (P): C 176.612 176.612 175.253 1.359 RESID 3 (P): CA 63.242 63.242 62.617 0.625 RESID 3 (P): CB 32.265 32.265 32.755 -0.490 RESID 4 (S): N 115.809 115.809 115.105 0.704 RESID 4 (S): HA 4.462 4.462 4.541 -0.079 RESID 4 (S): C 174.858 174.858 174.730 0.128 RESID 4 (S): CA 58.094 58.094 57.253 0.841 RESID 4 (S): CB 64.309 64.309 65.692 -1.383 RESID 4 (S): H 8.221 8.221 7.949 0.272 RESID 5 (A): N 125.967 125.967 124.648 1.319 RESID 5 (A): HA 4.222 4.222 4.085 0.137 RESID 5 (A): C 178.703 178.703 178.929 -0.226 RESID 5 (A): CA 53.717 53.717 54.871 -1.154 RESID 5 (A): CB 18.682 18.682 18.316 0.366 RESID 5 (A): H 8.586 8.586 8.722 -0.136 RESID 6 (D): N 118.445 118.445 117.125 1.320 RESID 6 (D): HA 4.389 4.389 4.413 -0.024 RESID 6 (D): C 177.831 177.831 178.394 -0.563 RESID 6 (D): CA 55.739 55.739 56.426 -0.687 RESID 6 (D): CB 40.830 40.830 40.742 0.088 RESID 6 (D): H 8.241 8.241 8.452 -0.211 RESID 7 (Q): N 117.860 117.860 117.499 0.361 RESID 7 (Q): HA 4.212 4.212 4.152 0.060 RESID 7 (Q): C 176.776 176.776 177.524 -0.748 RESID 7 (Q): CA 58.131 58.131 58.097 0.034 RESID 7 (Q): CB 29.842 29.842 29.436 0.406 RESID 7 (Q): H 8.210 8.210 8.226 -0.016 RESID 8 (V): N 108.579 108.579 110.365 -1.786 RESID 8 (V): HA 4.378 4.378 4.252 0.126 RESID 8 (V): C 174.825 174.825 175.827 -1.002 RESID 8 (V): CA 59.994 59.994 61.245 -1.251 RESID 8 (V): CB 30.694 30.694 31.025 -0.331 RESID 8 (V): H 7.275 7.275 7.086 0.189 RESID 9 (R): N 121.186 121.186 121.059 0.127 RESID 9 (R): HA 4.185 4.185 4.383 -0.198 RESID 9 (R): C 176.196 176.196 175.356 0.840 RESID 9 (R): CA 57.023 57.023 55.493 1.530 RESID 9 (R): CB 31.469 31.469 31.542 -0.073 RESID 9 (R): H 7.196 7.196 7.500 -0.304 RESID 10 (Y): N 119.087 119.087 114.674 4.413 RESID 10 (Y): HA 5.083 5.083 5.104 -0.021 RESID 10 (Y): C 173.055 173.055 173.836 -0.781 RESID 10 (Y): CA 54.637 54.637 55.890 -1.253 RESID 10 (Y): CB 41.175 41.175 41.000 0.175 RESID 10 (Y): H 7.599 7.599 7.898 -0.299 RESID 11 (N): N 118.812 118.812 118.656 0.156 RESID 11 (N): HA 4.760 4.760 4.652 0.108 RESID 11 (N): C 174.212 174.212 173.990 0.222 RESID 11 (N): CB 39.171 39.171 41.594 -2.423 RESID 11 (N): H 8.605 8.605 8.509 0.096 RESID 12 (Y): N 130.156 130.156 122.976 7.180 RESID 12 (Y): HA 4.892 4.892 4.675 0.217 RESID 12 (Y): C 173.280 173.280 176.242 -2.962 RESID 12 (Y): CA 57.951 57.951 59.079 -1.128 RESID 12 (Y): CB 38.465 38.465 38.392 0.073 RESID 12 (Y): H 9.064 9.064 8.558 0.506 RESID 13 (T): N 122.015 122.015 116.996 5.019 RESID 13 (T): HA 4.554 4.554 4.662 -0.108 RESID 13 (T): C 172.136 172.136 172.796 -0.660 RESID 13 (T): CA 60.106 60.106 59.818 0.288 RESID 13 (T): CB 70.333 70.333 71.435 -1.102 RESID 13 (T): H 7.546 7.546 8.716 -1.170 RESID 14 (E): N 122.711 122.711 119.919 2.792 RESID 14 (E): HA 3.777 3.777 4.114 -0.337 RESID 14 (E): C 177.329 177.329 175.471 1.858 RESID 14 (E): CA 57.385 57.385 55.648 1.738 RESID 14 (E): CB 30.200 30.200 31.192 -0.992 RESID 14 (E): H 8.347 8.347 8.373 -0.026 RESID 15 (L): N 124.320 124.320 122.957 1.363 RESID 15 (L): HA 4.465 4.465 4.792 -0.327 RESID 15 (L): CA 53.561 53.561 51.608 1.954 RESID 15 (L): CB 40.371 40.371 43.039 -2.668 RESID 15 (L): H 9.075 9.075 8.661 0.414 RESID 16 (P): HA 4.256 4.256 4.358 -0.102 RESID 16 (P): C 176.513 176.513 176.909 -0.396 RESID 16 (P): CA 65.263 65.263 64.839 0.424 RESID 16 (P): CB 31.678 31.678 31.788 -0.110 RESID 17 (N): N 112.004 112.004 114.473 -2.469 RESID 17 (N): HA 4.544 4.544 4.607 -0.063 RESID 17 (N): C 176.680 176.680 176.125 0.555 RESID 17 (N): CA 52.734 52.734 52.693 0.041 RESID 17 (N): CB 37.357 37.357 38.437 -1.080 RESID 17 (N): H 7.424 7.424 7.972 -0.548 RESID 18 (G): N 108.662 108.662 108.030 0.632 RESID 18 (G): C 174.170 174.170 174.618 -0.448 RESID 18 (G): CA 45.189 45.189 44.904 0.285 RESID 18 (G): H 8.209 8.209 7.793 0.416 RESID 19 (E): N 119.752 119.752 120.091 -0.339 RESID 19 (E): HA 4.478 4.478 4.506 -0.028 RESID 19 (E): C 176.133 176.133 176.090 0.043 RESID 19 (E): CA 55.160 55.160 55.721 -0.562 RESID 19 (E): CB 31.300 31.300 30.856 0.444 RESID 19 (E): H 7.613 7.613 8.221 -0.608 RESID 20 (Y): N 120.277 120.277 118.341 1.936 RESID 20 (Y): HA 4.203 4.203 4.690 -0.487 RESID 20 (Y): C 176.660 176.660 175.965 0.695 RESID 20 (Y): CA 61.120 61.120 60.457 0.663 RESID 20 (Y): CB 39.115 39.115 40.574 -1.459 RESID 20 (Y): H 8.691 8.691 8.652 0.039 RESID 21 (C): N 115.649 115.649 114.021 1.628 RESID 21 (C): HA 4.441 4.441 4.667 -0.226 RESID 21 (C): C 171.918 171.918 173.015 -1.097 RESID 21 (C): CA 55.104 55.104 57.111 -2.007 RESID 21 (C): CB 41.783 41.783 29.115 12.668 RESID 21 (C): H 8.051 8.051 7.679 0.372 RESID 22 (Y): N 120.251 120.251 122.886 -2.635 RESID 22 (Y): HA 4.916 4.916 4.691 0.225 RESID 22 (Y): C 174.482 174.482 176.654 -2.172 RESID 22 (Y): CA 55.333 55.333 57.007 -1.674 RESID 22 (Y): CB 37.509 37.509 38.794 -1.285 RESID 22 (Y): H 9.515 9.515 8.325 1.190 RESID 23 (T): N 117.046 117.046 118.583 -1.537 RESID 23 (T): HA 3.577 3.577 4.008 -0.431 RESID 23 (T): CA 60.603 60.603 61.651 -1.048 RESID 23 (T): CB 66.902 66.902 68.174 -1.272 RESID 23 (T): H 8.049 8.049 8.667 -0.618 RESID 24 (P): HA 3.813 3.813 4.308 -0.495 RESID 24 (P): C 176.768 176.768 177.129 -0.361 RESID 24 (P): CA 65.026 65.026 63.243 1.783 RESID 24 (P): CB 31.597 31.597 32.054 -0.457 RESID 25 (R): N 112.632 112.632 114.583 -1.951 RESID 25 (R): HA 3.738 3.738 3.945 -0.207 RESID 25 (R): C 175.661 175.661 175.209 0.452 RESID 25 (R): CA 59.482 59.482 57.693 1.789 RESID 25 (R): CB 27.713 27.713 27.957 -0.244 RESID 25 (R): H 9.026 9.026 8.856 0.170 RESID 26 (R): N 122.605 122.605 119.161 3.444 RESID 26 (R): HA 4.271 4.271 4.472 -0.201 RESID 26 (R): C 176.575 176.575 175.131 1.444 RESID 26 (R): CA 56.864 56.864 53.857 3.007 RESID 26 (R): CB 30.409 30.409 33.298 -2.889 RESID 26 (R): H 8.351 8.351 7.578 0.773 RESID 27 (R): N 123.927 123.927 125.064 -1.137 RESID 27 (R): HA 4.779 4.779 4.535 0.244 RESID 27 (R): C 175.533 175.533 175.769 -0.236 RESID 27 (R): CB 30.596 30.596 29.733 0.863 RESID 27 (R): H 8.488 8.488 8.502 -0.014 RESID 28 (C): N 117.880 117.880 122.415 -4.535 RESID 28 (C): HA 5.280 5.280 4.610 0.670 RESID 28 (C): C 173.693 173.693 173.325 0.368 RESID 28 (C): CA 53.207 53.207 55.977 -2.770 RESID 28 (C): CB 48.562 48.562 31.069 17.493 RESID 28 (C): H 8.165 8.165 8.391 -0.226 RESID 29 (T): N 111.260 111.260 113.953 -2.693 RESID 29 (T): HA 4.510 4.510 4.583 -0.073 RESID 29 (T): C 174.605 174.605 174.564 0.041 RESID 29 (T): CA 61.935 61.935 61.979 -0.044 RESID 29 (T): CB 70.119 70.119 70.434 -0.315 RESID 29 (T): H 9.863 9.863 8.494 1.369 RESID 30 (S): N 116.499 116.499 118.086 -1.587 RESID 30 (S): HA 4.621 4.621 4.760 -0.139 RESID 30 (S): C 174.756 174.756 173.739 1.017 RESID 30 (S): CA 56.770 56.770 56.608 0.162 RESID 30 (S): CB 65.163 65.163 66.236 -1.073 RESID 30 (S): H 7.842 7.842 7.677 0.165 RESID 31 (A): N 126.961 126.961 127.834 -0.873 RESID 31 (A): HA 3.803 3.803 4.205 -0.402 RESID 31 (A): C 178.519 178.519 178.116 0.403 RESID 31 (A): CA 55.677 55.677 54.545 1.132 RESID 31 (A): CB 17.686 17.686 18.642 -0.956 RESID 31 (A): H 9.143 9.143 8.783 0.360 RESID 32 (D): N 114.156 114.156 115.461 -1.305 RESID 32 (D): HA 4.434 4.434 4.416 0.018 RESID 32 (D): C 178.382 178.382 177.395 0.987 RESID 32 (D): CA 56.149 56.149 56.570 -0.421 RESID 32 (D): CB 40.100 40.100 40.891 -0.791 RESID 32 (D): H 8.090 8.090 8.519 -0.429 RESID 33 (Q): N 116.824 116.824 116.720 0.104 RESID 33 (Q): HA 3.863 3.863 4.155 -0.292 RESID 33 (Q): C 176.437 176.437 176.269 0.168 RESID 33 (Q): CA 57.098 57.098 57.280 -0.182 RESID 33 (Q): CB 29.902 29.902 29.443 0.459 RESID 33 (Q): H 7.325 7.325 7.526 -0.201 RESID 34 (C): N 116.791 116.791 120.030 -3.239 RESID 34 (C): HA 4.988 4.988 4.230 0.758 RESID 34 (C): C 174.705 174.705 175.745 -1.040 RESID 34 (C): CA 54.699 54.699 58.866 -4.167 RESID 34 (C): CB 37.952 37.952 26.082 11.870 RESID 34 (C): H 7.392 7.392 7.490 -0.098 RESID 35 (C): N 120.838 120.838 129.129 -8.291 RESID 35 (C): HA 4.500 4.500 4.148 0.352 RESID 35 (C): C 172.770 172.770 174.913 -2.143 RESID 35 (C): CA 55.169 55.169 60.675 -5.506 RESID 35 (C): CB 40.170 40.170 27.082 13.088 RESID 35 (C): H 9.263 9.263 8.206 1.057 RESID 36 (R): N 120.291 120.291 128.366 -8.075 RESID 36 (R): HA 3.977 3.977 4.501 -0.524 RESID 36 (R): CA 53.859 53.859 55.175 -1.317 RESID 36 (R): CB 29.409 29.409 30.421 -1.012 RESID 36 (R): H 9.008 9.008 8.580 0.428 RESID 37 (P): HA 4.620 4.620 4.856 -0.236 RESID 37 (P): C 175.468 175.468 176.426 -0.958 RESID 37 (P): CA 61.922 61.922 62.435 -0.513 RESID 37 (P): CB 32.245 32.245 32.705 -0.460 RESID 38 (Y): N 120.939 120.939 121.449 -0.510 RESID 38 (Y): HA 4.019 4.019 4.127 -0.108 RESID 38 (Y): C 175.921 175.921 175.606 0.315 RESID 38 (Y): CA 60.973 60.973 61.153 -0.180 RESID 38 (Y): CB 39.274 39.274 38.937 0.337 RESID 38 (Y): H 8.008 8.008 8.007 0.001 RESID 39 (D): N 116.741 116.741 115.681 1.060 RESID 39 (D): HA 4.886 4.886 4.906 -0.020 RESID 39 (D): C 176.845 176.845 177.163 -0.318 RESID 39 (D): CA 51.757 51.757 53.284 -1.527 RESID 39 (D): CB 40.339 40.339 41.485 -1.146 RESID 39 (D): H 8.488 8.488 7.981 0.507 RESID 40 (T): N 113.915 113.915 118.918 -5.003 RESID 40 (T): HA 4.350 4.350 4.377 -0.027 RESID 40 (T): C 176.048 176.048 176.404 -0.356 RESID 40 (T): CA 63.336 63.336 65.026 -1.690 RESID 40 (T): CB 68.620 68.620 68.421 0.199 RESID 40 (T): H 8.244 8.244 8.741 -0.497 RESID 41 (T): N 113.431 113.431 116.590 -3.159 RESID 41 (T): HA 4.506 4.506 4.305 0.201 RESID 41 (T): C 175.519 175.519 174.391 1.128 RESID 41 (T): CA 63.401 63.401 63.645 -0.244 RESID 41 (T): CB 69.298 69.298 68.688 0.610 RESID 41 (T): H 8.547 8.547 8.091 0.456 RESID 42 (A): N 122.783 122.783 123.012 -0.229 RESID 42 (A): HA 4.671 4.671 4.653 0.018 RESID 42 (A): C 176.849 176.849 175.308 1.541 RESID 42 (A): CA 51.909 51.909 51.740 0.169 RESID 42 (A): CB 21.954 21.954 20.703 1.252 RESID 42 (A): H 7.218 7.218 7.917 -0.699 RESID 43 (A): N 123.174 123.174 120.573 2.601 RESID 43 (A): HA 4.883 4.883 4.680 0.203 RESID 43 (A): C 173.998 173.998 174.857 -0.859 RESID 43 (A): CA 51.764 51.764 52.415 -0.651 RESID 43 (A): CB 23.357 23.357 20.676 2.681 RESID 43 (A): H 7.744 7.744 7.339 0.405 RESID 44 (F): N 114.138 114.138 114.286 -0.148 RESID 44 (F): HA 5.230 5.230 5.067 0.163 RESID 44 (F): C 171.217 171.217 173.236 -2.019 RESID 44 (F): CA 56.190 56.190 56.155 0.035 RESID 44 (F): CB 42.248 42.248 41.584 0.664 RESID 44 (F): H 9.001 9.001 7.824 1.177 RESID 45 (H): N 117.879 117.879 115.509 2.370 RESID 45 (H): HA 5.535 5.535 5.111 0.424 RESID 45 (H): C 173.904 173.904 174.199 -0.295 RESID 45 (H): CA 53.226 53.226 53.855 -0.628 RESID 45 (H): CB 35.631 35.631 33.104 2.527 RESID 45 (H): H 8.221 8.221 8.262 -0.041 RESID 46 (G): N 104.953 104.953 105.410 -0.457 RESID 46 (G): C 168.387 168.387 170.764 -2.377 RESID 46 (G): CA 44.804 44.804 45.209 -0.405 RESID 46 (G): H 7.605 7.605 7.756 -0.151 RESID 47 (C): N 117.423 117.423 122.818 -5.395 RESID 47 (C): HA 5.086 5.086 5.199 -0.113 RESID 47 (C): C 174.451 174.451 175.319 -0.868 RESID 47 (C): CA 54.199 54.199 57.206 -3.007 RESID 47 (C): CB 42.627 42.627 27.393 15.234 RESID 47 (C): H 8.417 8.417 8.470 -0.053 RESID 48 (G): N 113.477 113.477 117.032 -3.555 RESID 48 (G): C 173.222 173.222 171.777 1.445 RESID 48 (G): CA 46.863 46.863 45.729 1.134 RESID 48 (G): H 9.179 9.179 8.993 0.186 RESID 49 (R): N 124.846 124.846 120.290 4.556 RESID 49 (R): HA 4.885 4.885 4.698 0.187 RESID 49 (R): C 174.582 174.582 175.664 -1.082 RESID 49 (R): CA 54.256 54.256 55.668 -1.412 RESID 49 (R): CB 30.440 30.440 30.734 -0.294 RESID 49 (R): H 9.122 9.122 8.631 0.491 RESID 50 (I): N 115.179 115.179 119.110 -3.931 RESID 50 (I): HA 3.931 3.931 4.134 -0.203 RESID 50 (I): C 175.396 175.396 175.716 -0.320 RESID 50 (I): CA 62.264 62.264 61.237 1.027 RESID 50 (I): CB 38.319 38.319 38.420 -0.101 RESID 50 (I): H 7.717 7.717 8.613 -0.896 RESID 51 (W): N 120.956 120.956 122.808 -1.852 RESID 51 (W): HA 5.373 5.373 5.047 0.326 RESID 51 (W): CA 53.819 53.819 54.503 -0.684 RESID 51 (W): CB 30.432 30.432 29.387 1.045 RESID 51 (W): H 7.593 7.593 7.709 -0.116 RESID 52 (P): HA 4.187 4.187 4.317 -0.130 RESID 52 (P): C 178.771 178.771 178.021 0.750 RESID 52 (P): CA 66.379 66.379 65.185 1.194 RESID 52 (P): CB 32.088 32.088 32.288 -0.200 RESID 53 (K): N 117.078 117.078 119.047 -1.969 RESID 53 (K): HA 3.973 3.973 4.133 -0.160 RESID 53 (K): C 177.324 177.324 178.503 -1.179 RESID 53 (K): CA 59.885 59.885 59.782 0.103 RESID 53 (K): CB 33.461 33.461 31.794 1.667 RESID 53 (K): H 8.716 8.716 8.443 0.273 RESID 54 (D): N 117.718 117.718 118.512 -0.794 RESID 54 (D): HA 4.505 4.505 4.462 0.043 RESID 54 (D): C 178.760 178.760 178.324 0.436 RESID 54 (D): CA 56.871 56.871 57.129 -0.258 RESID 54 (D): CB 41.683 41.683 40.323 1.360 RESID 54 (D): H 7.118 7.118 8.522 -1.404 RESID 55 (K): N 118.047 118.047 119.521 -1.474 RESID 55 (K): HA 3.979 3.979 4.072 -0.093 RESID 55 (K): C 179.406 179.406 178.099 1.307 RESID 55 (K): CA 59.239 59.239 58.668 0.571 RESID 55 (K): CB 32.767 32.767 32.503 0.264 RESID 55 (K): H 7.707 7.707 7.577 0.130 RESID 56 (R): N 119.454 119.454 117.025 2.429 RESID 56 (R): HA 4.118 4.118 4.201 -0.083 RESID 56 (R): C 178.202 178.202 177.890 0.312 RESID 56 (R): CA 58.893 58.893 58.276 0.617 RESID 56 (R): CB 30.577 30.577 30.196 0.381 RESID 56 (R): H 8.357 8.357 7.528 0.829 RESID 57 (E): N 116.713 116.713 117.820 -1.107 RESID 57 (E): HA 4.092 4.092 4.311 -0.219 RESID 57 (E): CA 57.218 57.218 56.627 0.591 RESID 57 (E): CB 29.878 29.878 30.153 -0.275 RESID 57 (E): H 8.115 8.115 7.447 0.668 RESID 58 (K): N 115.386 115.386 116.646 -1.260 RESID 58 (K): HA 3.668 3.668 3.976 -0.308 RESID 58 (K): C 174.596 174.596 174.832 -0.236 RESID 58 (K): CA 57.062 57.062 57.184 -0.123 RESID 58 (K): CB 29.015 29.015 29.951 -0.936 RESID 58 (K): H 7.752 7.752 7.907 -0.155 RESID 59 (V): N 117.088 117.088 120.475 -3.387 RESID 59 (V): HA 4.278 4.278 4.249 0.029 RESID 59 (V): C 173.825 173.825 173.843 -0.018 RESID 59 (V): CA 60.867 60.867 59.385 1.482 RESID 59 (V): CB 35.120 35.120 33.693 1.427 RESID 59 (V): H 7.468 7.468 7.494 -0.026 RESID 60 (D): N 124.265 124.265 127.837 -3.572 RESID 60 (D): HA 4.510 4.510 4.451 0.059 RESID 60 (D): C 176.358 176.358 175.542 0.816 RESID 60 (D): CA 54.875 54.875 54.260 0.615 RESID 60 (D): CB 42.428 42.428 40.762 1.666 RESID 60 (D): H 7.998 7.998 8.511 -0.513 RESID 61 (R): N 120.787 120.787 121.543 -0.756 RESID 61 (R): HA 5.348 5.348 5.015 0.333 RESID 61 (R): C 177.503 177.503 175.743 1.760 RESID 61 (R): CA 55.161 55.161 53.967 1.194 RESID 61 (R): CB 36.924 36.924 34.825 2.099 RESID 61 (R): H 9.166 9.166 8.882 0.284 RESID 62 (C): N 120.884 120.884 123.353 -2.469 RESID 62 (C): HA 5.537 5.537 4.786 0.751 RESID 62 (C): C 177.442 177.442 174.188 3.254 RESID 62 (C): CA 55.070 55.070 58.821 -3.751 RESID 62 (C): CB 38.199 38.199 26.369 11.830 RESID 62 (C): H 8.813 8.813 8.714 0.099 RESID 63 (Y): N 122.099 122.099 125.953 -3.854 RESID 63 (Y): HA 4.991 4.991 5.259 -0.268 RESID 63 (Y): C 173.066 173.066 173.254 -0.188 RESID 63 (Y): CA 56.849 56.849 55.050 1.799 RESID 63 (Y): CB 42.027 42.027 41.143 0.884 RESID 63 (Y): H 9.065 9.065 8.492 0.573 RESID 64 (I): N 119.909 119.909 119.871 0.038 RESID 64 (I): HA 4.835 4.835 4.558 0.277 RESID 64 (I): C 175.853 175.853 174.875 0.978 RESID 64 (I): CB 41.912 41.912 41.197 0.715 RESID 64 (I): H 8.471 8.471 7.916 0.555 RESID 65 (C): N 121.445 121.445 125.095 -3.650 RESID 65 (C): HA 5.627 5.627 5.168 0.459 RESID 65 (C): C 173.189 173.189 174.153 -0.964 RESID 65 (C): CA 55.479 55.479 56.955 -1.476 RESID 65 (C): CB 49.868 49.868 31.155 18.713 RESID 65 (C): H 8.227 8.227 8.104 0.123 RESID 66 (N): N 116.965 116.965 119.588 -2.623 RESID 66 (N): HA 4.867 4.867 4.978 -0.111 RESID 66 (N): C 176.131 176.131 177.183 -1.052 RESID 66 (N): CA 52.671 52.671 51.429 1.242 RESID 66 (N): CB 37.047 37.047 39.263 -2.216 RESID 66 (N): H 8.851 8.851 8.164 0.687 RESID 67 (N): N 120.024 120.024 117.994 2.030 RESID 67 (N): HA 4.628 4.628 4.579 0.049 RESID 67 (N): C 177.594 177.594 176.539 1.055 RESID 67 (N): CA 56.696 56.696 56.641 0.055 RESID 67 (N): CB 37.563 37.563 38.449 -0.886 RESID 67 (N): H 8.034 8.034 8.748 -0.714 RESID 68 (E): N 116.745 116.745 118.134 -1.389 RESID 68 (E): HA 4.133 4.133 4.242 -0.109 RESID 68 (E): C 175.401 175.401 176.205 -0.804 RESID 68 (E): CA 57.911 57.911 56.501 1.410 RESID 68 (E): CB 29.601 29.601 29.243 0.358 RESID 68 (E): H 9.147 9.147 8.355 0.792 RESID 69 (K): N 116.160 116.160 116.280 -0.120 RESID 69 (K): HA 3.672 3.672 4.227 -0.555 RESID 69 (K): C 175.378 175.378 176.511 -1.133 RESID 69 (K): CA 58.499 58.499 57.702 0.797 RESID 69 (K): CB 28.959 28.959 30.655 -1.696 RESID 69 (K): H 8.460 8.460 8.318 0.142 RESID 70 (T): N 108.541 108.541 109.878 -1.337 RESID 70 (T): HA 4.359 4.359 4.332 0.027 RESID 70 (T): C 175.227 175.227 174.521 0.706 RESID 70 (T): CA 61.566 61.566 62.750 -1.184 RESID 70 (T): CB 70.002 70.002 70.034 -0.032 RESID 70 (T): H 8.603 8.603 8.350 0.253 RESID 71 (L): N 125.002 125.002 122.011 2.991 RESID 71 (L): HA 4.709 4.709 4.695 0.014 RESID 71 (L): C 174.270 174.270 174.562 -0.292 RESID 71 (L): CA 55.425 55.425 54.541 0.884 RESID 71 (L): CB 44.679 44.679 45.248 -0.569 RESID 71 (L): H 7.928 7.928 7.909 0.019 RESID 72 (C): N 122.098 122.098 120.522 1.576 RESID 72 (C): HA 5.864 5.864 5.237 0.627 RESID 72 (C): C 174.001 174.001 174.473 -0.472 RESID 72 (C): CA 55.301 55.301 57.416 -2.115 RESID 72 (C): CB 51.331 51.331 32.310 19.021 RESID 72 (C): H 8.595 8.595 8.690 -0.095 RESID 73 (T): N 113.928 113.928 116.216 -2.288 RESID 73 (T): HA 4.224 4.224 4.337 -0.113 RESID 73 (T): C 173.785 173.785 175.163 -1.378 RESID 73 (T): CA 63.047 63.047 62.285 0.762 RESID 73 (T): CB 70.775 70.775 69.557 1.218 RESID 73 (T): H 8.975 8.975 8.475 0.500 RESID 74 (S): N 116.660 116.660 117.642 -0.982 RESID 74 (S): HA 4.353 4.353 4.155 0.198 RESID 74 (S): C 175.264 175.264 175.358 -0.094 RESID 74 (S): CA 58.287 58.287 57.960 0.327 RESID 74 (S): CB 64.606 64.606 63.947 0.659 RESID 74 (S): H 8.285 8.285 8.398 -0.113 RESID 75 (V): N 121.894 121.894 123.752 -1.858 RESID 75 (V): HA 3.700 3.700 3.450 0.250 RESID 75 (V): C 174.200 174.200 174.936 -0.736 RESID 75 (V): CA 62.391 62.391 63.436 -1.045 RESID 75 (V): CB 32.342 32.342 31.685 0.657 RESID 75 (V): H 7.632 7.632 8.045 -0.413 N HA C CA CB H RESID 3 (P): ----- -0.308 1.359 0.625 -0.490 ----- RESID 4 (S): 0.704 -0.079 0.128 0.841 -1.383 0.272 RESID 5 (A): 1.319 0.137 -0.226 -1.154 0.366 -0.136 RESID 6 (D): 1.320 -0.024 -0.563 -0.687 0.088 -0.211 RESID 7 (Q): 0.361 0.060 -0.748 0.034 0.406 -0.016 RESID 8 (V): -1.786 0.126 -1.002 -1.251 -0.331 0.189 RESID 9 (R): 0.127 -0.198 0.840 1.530 -0.073 -0.304 RESID 10 (Y): 4.413 -0.021 -0.781 -1.253 0.175 -0.299 RESID 11 (N): 0.156 0.108 0.222 ----- -2.423 0.096 RESID 12 (Y): 7.180 0.217 -2.962 -1.128 0.073 0.506 RESID 13 (T): 5.019 -0.108 -0.660 0.288 -1.102 -1.170 RESID 14 (E): 2.792 -0.337 1.858 1.738 -0.992 -0.026 RESID 15 (L): 1.363 -0.327 ----- 1.954 -2.668 0.414 RESID 16 (P): ----- -0.102 -0.396 0.424 -0.110 ----- RESID 17 (N): -2.469 -0.063 0.555 0.041 -1.080 -0.548 RESID 18 (G): 0.632 ----- -0.448 0.285 ----- 0.416 RESID 19 (E): -0.339 -0.028 0.043 -0.562 0.444 -0.608 RESID 20 (Y): 1.936 -0.487 0.695 0.663 -1.459 0.039 RESID 21 (C): 1.628 -0.226 -1.097 -2.007 12.668 0.372 RESID 22 (Y): -2.635 0.225 -2.172 -1.674 -1.285 1.190 RESID 23 (T): -1.537 -0.431 ----- -1.048 -1.272 -0.618 RESID 24 (P): ----- -0.495 -0.361 1.783 -0.457 ----- RESID 25 (R): -1.951 -0.207 0.452 1.789 -0.244 0.170 RESID 26 (R): 3.444 -0.201 1.444 3.007 -2.889 0.773 RESID 27 (R): -1.137 0.244 -0.236 ----- 0.863 -0.014 RESID 28 (C): -4.535 0.670 0.368 -2.770 17.493 -0.226 RESID 29 (T): -2.693 -0.073 0.041 -0.044 -0.315 1.369 RESID 30 (S): -1.587 -0.139 1.017 0.162 -1.073 0.165 RESID 31 (A): -0.873 -0.402 0.403 1.132 -0.956 0.360 RESID 32 (D): -1.305 0.018 0.987 -0.421 -0.791 -0.429 RESID 33 (Q): 0.104 -0.292 0.168 -0.182 0.459 -0.201 RESID 34 (C): -3.239 0.758 -1.040 -4.167 11.870 -0.098 RESID 35 (C): -8.291 0.352 -2.143 -5.506 13.088 1.057 RESID 36 (R): -8.075 -0.524 ----- -1.317 -1.012 0.428 RESID 37 (P): ----- -0.236 -0.958 -0.513 -0.460 ----- RESID 38 (Y): -0.510 -0.108 0.315 -0.180 0.337 0.001 RESID 39 (D): 1.060 -0.020 -0.318 -1.527 -1.146 0.507 RESID 40 (T): -5.003 -0.027 -0.356 -1.690 0.199 -0.497 RESID 41 (T): -3.159 0.201 1.128 -0.244 0.610 0.456 RESID 42 (A): -0.229 0.018 1.541 0.169 1.252 -0.699 RESID 43 (A): 2.601 0.203 -0.859 -0.651 2.681 0.405 RESID 44 (F): -0.148 0.163 -2.019 0.035 0.664 1.177 RESID 45 (H): 2.370 0.424 -0.295 -0.628 2.527 -0.041 RESID 46 (G): -0.457 ----- -2.377 -0.405 ----- -0.151 RESID 47 (C): -5.395 -0.113 -0.868 -3.007 15.234 -0.053 RESID 48 (G): -3.555 ----- 1.445 1.134 ----- 0.186 RESID 49 (R): 4.556 0.187 -1.082 -1.412 -0.294 0.491 RESID 50 (I): -3.931 -0.203 -0.320 1.027 -0.101 -0.896 RESID 51 (W): -1.852 0.326 ----- -0.684 1.045 -0.116 RESID 52 (P): ----- -0.130 0.750 1.194 -0.200 ----- RESID 53 (K): -1.969 -0.160 -1.179 0.103 1.667 0.273 RESID 54 (D): -0.794 0.043 0.436 -0.258 1.360 -1.404 RESID 55 (K): -1.474 -0.093 1.307 0.571 0.264 0.130 RESID 56 (R): 2.429 -0.083 0.312 0.617 0.381 0.829 RESID 57 (E): -1.107 -0.219 ----- 0.591 -0.275 0.668 RESID 58 (K): -1.260 -0.308 -0.236 -0.123 -0.936 -0.155 RESID 59 (V): -3.387 0.029 -0.018 1.482 1.427 -0.026 RESID 60 (D): -3.572 0.059 0.816 0.615 1.666 -0.513 RESID 61 (R): -0.756 0.333 1.760 1.194 2.099 0.284 RESID 62 (C): -2.469 0.751 3.254 -3.751 11.830 0.099 RESID 63 (Y): -3.854 -0.268 -0.188 1.799 0.884 0.573 RESID 64 (I): 0.038 0.277 0.978 ----- 0.715 0.555 RESID 65 (C): -3.650 0.459 -0.964 -1.476 18.713 0.123 RESID 66 (N): -2.623 -0.111 -1.052 1.242 -2.216 0.687 RESID 67 (N): 2.030 0.049 1.055 0.055 -0.886 -0.714 RESID 68 (E): -1.389 -0.109 -0.804 1.410 0.358 0.792 RESID 69 (K): -0.120 -0.555 -1.133 0.797 -1.696 0.142 RESID 70 (T): -1.337 0.027 0.706 -1.184 -0.032 0.253 RESID 71 (L): 2.991 0.014 -0.292 0.884 -0.569 0.019 RESID 72 (C): 1.576 0.627 -0.472 -2.115 19.021 -0.095 RESID 73 (T): -2.288 -0.113 -1.378 0.762 1.218 0.500 RESID 74 (S): -0.982 0.198 -0.094 0.327 0.659 -0.113 RESID 75 (V): -1.858 0.250 -0.736 -1.045 0.657 -0.413 DATA CS_STAT_INFO N RMS: 2.880 ppm Count: 69 Average Difference: 0.697 +/- 2.815 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 77 Average Difference: -0.001 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.102 ppm Count: 68 Average Difference: 0.095 +/- 1.106 ppm DATA CS_STAT_INFO CA RMS: 1.500 ppm Count: 71 Average Difference: 0.179 +/- 1.500 ppm DATA CS_STAT_INFO CB RMS: 5.237 ppm Count: 71 Average Difference: -1.613 +/- 5.018 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 69 Average Difference: -0.102 +/- 0.535 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.088 117.088 117.494 -0.406 RESID 2 (T): HA 4.647 4.647 4.575 0.072 RESID 2 (T): CA 60.100 60.100 60.310 -0.210 RESID 2 (T): CB 69.896 69.896 70.132 -0.236 RESID 2 (T): H 8.589 8.589 7.811 0.778 RESID 3 (P): HA 4.491 4.491 4.583 -0.092 RESID 3 (P): C 176.612 176.612 175.590 1.022 RESID 3 (P): CA 63.242 63.242 62.996 0.246 RESID 3 (P): CB 32.265 32.265 32.490 -0.225 RESID 4 (S): N 115.809 115.809 116.393 -0.584 RESID 4 (S): HA 4.462 4.462 4.535 -0.073 RESID 4 (S): C 174.858 174.858 175.284 -0.426 RESID 4 (S): CA 58.094 58.094 56.980 1.114 RESID 4 (S): CB 64.309 64.309 64.923 -0.614 RESID 4 (S): H 8.221 8.221 7.836 0.385 RESID 5 (A): N 125.967 125.967 124.285 1.682 RESID 5 (A): HA 4.222 4.222 4.126 0.096 RESID 5 (A): C 178.703 178.703 178.555 0.148 RESID 5 (A): CA 53.717 53.717 54.620 -0.903 RESID 5 (A): CB 18.682 18.682 18.234 0.448 RESID 5 (A): H 8.586 8.586 8.661 -0.075 RESID 6 (D): N 118.445 118.445 116.628 1.817 RESID 6 (D): HA 4.389 4.389 4.443 -0.054 RESID 6 (D): C 177.831 177.831 178.570 -0.739 RESID 6 (D): CA 55.739 55.739 56.643 -0.904 RESID 6 (D): CB 40.830 40.830 40.639 0.191 RESID 6 (D): H 8.241 8.241 8.409 -0.168 RESID 7 (Q): N 117.860 117.860 117.161 0.699 RESID 7 (Q): HA 4.212 4.212 4.161 0.051 RESID 7 (Q): C 176.776 176.776 177.116 -0.340 RESID 7 (Q): CA 58.131 58.131 58.016 0.115 RESID 7 (Q): CB 29.842 29.842 29.450 0.393 RESID 7 (Q): H 8.210 8.210 8.040 0.170 RESID 8 (V): N 108.579 108.579 109.343 -0.764 RESID 8 (V): HA 4.378 4.378 4.231 0.147 RESID 8 (V): C 174.825 174.825 175.755 -0.930 RESID 8 (V): CA 59.994 59.994 61.130 -1.136 RESID 8 (V): CB 30.694 30.694 30.981 -0.287 RESID 8 (V): H 7.275 7.275 7.043 0.232 RESID 9 (R): N 121.186 121.186 121.127 0.059 RESID 9 (R): HA 4.185 4.185 4.382 -0.197 RESID 9 (R): C 176.196 176.196 174.999 1.197 RESID 9 (R): CA 57.023 57.023 55.839 1.185 RESID 9 (R): CB 31.469 31.469 31.619 -0.150 RESID 9 (R): H 7.196 7.196 7.497 -0.301 RESID 10 (Y): N 119.087 119.087 113.903 5.184 RESID 10 (Y): HA 5.083 5.083 5.200 -0.117 RESID 10 (Y): C 173.055 173.055 173.759 -0.704 RESID 10 (Y): CA 54.637 54.637 55.889 -1.252 RESID 10 (Y): CB 41.175 41.175 40.931 0.244 RESID 10 (Y): H 7.599 7.599 7.903 -0.304 RESID 11 (N): N 118.812 118.812 118.836 -0.024 RESID 11 (N): HA 4.760 4.760 4.681 0.079 RESID 11 (N): C 174.212 174.212 174.061 0.151 RESID 11 (N): CB 39.171 39.171 41.662 -2.491 RESID 11 (N): H 8.605 8.605 8.823 -0.218 RESID 12 (Y): N 130.156 130.156 122.974 7.182 RESID 12 (Y): HA 4.892 4.892 4.670 0.222 RESID 12 (Y): C 173.280 173.280 176.151 -2.871 RESID 12 (Y): CA 57.951 57.951 58.853 -0.902 RESID 12 (Y): CB 38.465 38.465 38.235 0.230 RESID 12 (Y): H 9.064 9.064 8.534 0.530 RESID 13 (T): N 122.015 122.015 117.160 4.855 RESID 13 (T): HA 4.554 4.554 4.637 -0.083 RESID 13 (T): C 172.136 172.136 173.194 -1.058 RESID 13 (T): CA 60.106 60.106 59.596 0.510 RESID 13 (T): CB 70.333 70.333 71.607 -1.274 RESID 13 (T): H 7.546 7.546 8.556 -1.010 RESID 14 (E): N 122.711 122.711 120.658 2.053 RESID 14 (E): HA 3.777 3.777 4.057 -0.280 RESID 14 (E): C 177.329 177.329 175.526 1.803 RESID 14 (E): CA 57.385 57.385 54.996 2.389 RESID 14 (E): CB 30.200 30.200 31.288 -1.089 RESID 14 (E): H 8.347 8.347 8.403 -0.056 RESID 15 (L): N 124.320 124.320 123.267 1.053 RESID 15 (L): HA 4.465 4.465 4.889 -0.424 RESID 15 (L): CA 53.561 53.561 51.350 2.211 RESID 15 (L): CB 40.371 40.371 44.016 -3.645 RESID 15 (L): H 9.075 9.075 8.556 0.519 RESID 16 (P): HA 4.256 4.256 4.360 -0.104 RESID 16 (P): C 176.513 176.513 176.846 -0.333 RESID 16 (P): CA 65.263 65.263 64.779 0.484 RESID 16 (P): CB 31.678 31.678 31.753 -0.075 RESID 17 (N): N 112.004 112.004 115.069 -3.065 RESID 17 (N): HA 4.544 4.544 4.601 -0.057 RESID 17 (N): C 176.680 176.680 176.162 0.518 RESID 17 (N): CA 52.734 52.734 52.641 0.094 RESID 17 (N): CB 37.357 37.357 37.640 -0.283 RESID 17 (N): H 7.424 7.424 8.050 -0.626 RESID 18 (G): N 108.662 108.662 107.256 1.406 RESID 18 (G): C 174.170 174.170 174.439 -0.269 RESID 18 (G): CA 45.189 45.189 44.997 0.192 RESID 18 (G): H 8.209 8.209 7.775 0.434 RESID 19 (E): N 119.752 119.752 120.675 -0.923 RESID 19 (E): HA 4.478 4.478 4.526 -0.048 RESID 19 (E): C 176.133 176.133 175.807 0.326 RESID 19 (E): CA 55.160 55.160 54.879 0.281 RESID 19 (E): CB 31.300 31.300 30.899 0.401 RESID 19 (E): H 7.613 7.613 8.169 -0.556 RESID 20 (Y): N 120.277 120.277 118.361 1.916 RESID 20 (Y): HA 4.203 4.203 4.531 -0.328 RESID 20 (Y): C 176.660 176.660 175.567 1.093 RESID 20 (Y): CA 61.120 61.120 60.061 1.059 RESID 20 (Y): CB 39.115 39.115 40.354 -1.239 RESID 20 (Y): H 8.691 8.691 8.529 0.162 RESID 21 (C): N 115.649 115.649 112.167 3.482 RESID 21 (C): HA 4.441 4.441 4.582 -0.141 RESID 21 (C): C 171.918 171.918 172.815 -0.897 RESID 21 (C): CA 55.104 55.104 57.342 -2.238 RESID 21 (C): CB 41.783 41.783 29.090 12.693 RESID 21 (C): H 8.051 8.051 7.586 0.465 RESID 22 (Y): N 120.251 120.251 122.078 -1.827 RESID 22 (Y): HA 4.916 4.916 4.784 0.132 RESID 22 (Y): C 174.482 174.482 176.376 -1.894 RESID 22 (Y): CA 55.333 55.333 56.834 -1.501 RESID 22 (Y): CB 37.509 37.509 39.250 -1.741 RESID 22 (Y): H 9.515 9.515 8.525 0.990 RESID 23 (T): N 117.046 117.046 118.694 -1.648 RESID 23 (T): HA 3.577 3.577 4.040 -0.463 RESID 23 (T): CA 60.603 60.603 61.072 -0.469 RESID 23 (T): CB 66.902 66.902 67.974 -1.072 RESID 23 (T): H 8.049 8.049 8.653 -0.604 RESID 24 (P): HA 3.813 3.813 4.234 -0.421 RESID 24 (P): C 176.768 176.768 176.886 -0.118 RESID 24 (P): CA 65.026 65.026 63.154 1.872 RESID 24 (P): CB 31.597 31.597 32.207 -0.610 RESID 25 (R): N 112.632 112.632 112.669 -0.037 RESID 25 (R): HA 3.738 3.738 3.910 -0.172 RESID 25 (R): C 175.661 175.661 175.083 0.578 RESID 25 (R): CA 59.482 59.482 57.847 1.635 RESID 25 (R): CB 27.713 27.713 27.965 -0.252 RESID 25 (R): H 9.026 9.026 8.930 0.096 RESID 26 (R): N 122.605 122.605 119.522 3.083 RESID 26 (R): HA 4.271 4.271 4.540 -0.269 RESID 26 (R): C 176.575 176.575 174.822 1.753 RESID 26 (R): CA 56.864 56.864 53.587 3.277 RESID 26 (R): CB 30.409 30.409 33.246 -2.837 RESID 26 (R): H 8.351 8.351 7.575 0.776 RESID 27 (R): N 123.927 123.927 124.758 -0.831 RESID 27 (R): HA 4.779 4.779 4.303 0.476 RESID 27 (R): C 175.533 175.533 175.714 -0.181 RESID 27 (R): CB 30.596 30.596 29.793 0.803 RESID 27 (R): H 8.488 8.488 8.519 -0.031 RESID 28 (C): N 117.880 117.880 123.229 -5.349 RESID 28 (C): HA 5.280 5.280 4.784 0.496 RESID 28 (C): C 173.693 173.693 173.176 0.517 RESID 28 (C): CA 53.207 53.207 56.702 -3.495 RESID 28 (C): CB 48.562 48.562 30.689 17.873 RESID 28 (C): H 8.165 8.165 8.528 -0.363 RESID 29 (T): N 111.260 111.260 113.032 -1.772 RESID 29 (T): HA 4.510 4.510 4.488 0.022 RESID 29 (T): C 174.605 174.605 173.884 0.721 RESID 29 (T): CA 61.935 61.935 62.552 -0.617 RESID 29 (T): CB 70.119 70.119 69.369 0.750 RESID 29 (T): H 9.863 9.863 8.438 1.425 RESID 30 (S): N 116.499 116.499 117.028 -0.529 RESID 30 (S): HA 4.621 4.621 4.697 -0.076 RESID 30 (S): C 174.756 174.756 173.822 0.934 RESID 30 (S): CA 56.770 56.770 56.909 -0.139 RESID 30 (S): CB 65.163 65.163 66.239 -1.076 RESID 30 (S): H 7.842 7.842 8.063 -0.221 RESID 31 (A): N 126.961 126.961 127.952 -0.991 RESID 31 (A): HA 3.803 3.803 4.138 -0.335 RESID 31 (A): C 178.519 178.519 178.130 0.389 RESID 31 (A): CA 55.677 55.677 54.364 1.313 RESID 31 (A): CB 17.686 17.686 18.548 -0.862 RESID 31 (A): H 9.143 9.143 8.803 0.340 RESID 32 (D): N 114.156 114.156 116.534 -2.378 RESID 32 (D): HA 4.434 4.434 4.502 -0.068 RESID 32 (D): C 178.382 178.382 177.532 0.850 RESID 32 (D): CA 56.149 56.149 56.803 -0.654 RESID 32 (D): CB 40.100 40.100 40.835 -0.735 RESID 32 (D): H 8.090 8.090 8.515 -0.425 RESID 33 (Q): N 116.824 116.824 117.261 -0.437 RESID 33 (Q): HA 3.863 3.863 4.106 -0.243 RESID 33 (Q): C 176.437 176.437 176.809 -0.372 RESID 33 (Q): CA 57.098 57.098 57.795 -0.697 RESID 33 (Q): CB 29.902 29.902 29.108 0.794 RESID 33 (Q): H 7.325 7.325 7.510 -0.185 RESID 34 (C): N 116.791 116.791 119.184 -2.393 RESID 34 (C): HA 4.988 4.988 4.377 0.611 RESID 34 (C): C 174.705 174.705 175.804 -1.099 RESID 34 (C): CA 54.699 54.699 58.795 -4.096 RESID 34 (C): CB 37.952 37.952 26.183 11.770 RESID 34 (C): H 7.392 7.392 8.153 -0.761 RESID 35 (C): N 120.838 120.838 128.525 -7.687 RESID 35 (C): HA 4.500 4.500 4.156 0.344 RESID 35 (C): C 172.770 172.770 175.176 -2.406 RESID 35 (C): CA 55.169 55.169 60.919 -5.750 RESID 35 (C): CB 40.170 40.170 26.375 13.795 RESID 35 (C): H 9.263 9.263 8.196 1.067 RESID 36 (R): N 120.291 120.291 124.022 -3.731 RESID 36 (R): HA 3.977 3.977 4.626 -0.649 RESID 36 (R): CA 53.859 53.859 53.558 0.301 RESID 36 (R): CB 29.409 29.409 30.129 -0.720 RESID 36 (R): H 9.008 9.008 8.480 0.528 RESID 37 (P): HA 4.620 4.620 4.871 -0.251 RESID 37 (P): C 175.468 175.468 176.220 -0.752 RESID 37 (P): CA 61.922 61.922 62.495 -0.573 RESID 37 (P): CB 32.245 32.245 32.823 -0.578 RESID 38 (Y): N 120.939 120.939 121.272 -0.333 RESID 38 (Y): HA 4.019 4.019 4.119 -0.100 RESID 38 (Y): C 175.921 175.921 175.310 0.611 RESID 38 (Y): CA 60.973 60.973 61.176 -0.203 RESID 38 (Y): CB 39.274 39.274 39.121 0.153 RESID 38 (Y): H 8.008 8.008 7.950 0.058 RESID 39 (D): N 116.741 116.741 114.877 1.864 RESID 39 (D): HA 4.886 4.886 4.900 -0.014 RESID 39 (D): C 176.845 176.845 176.804 0.041 RESID 39 (D): CA 51.757 51.757 52.926 -1.169 RESID 39 (D): CB 40.339 40.339 40.272 0.067 RESID 39 (D): H 8.488 8.488 8.032 0.456 RESID 40 (T): N 113.915 113.915 114.899 -0.984 RESID 40 (T): HA 4.350 4.350 4.222 0.128 RESID 40 (T): C 176.048 176.048 176.169 -0.121 RESID 40 (T): CA 63.336 63.336 64.889 -1.553 RESID 40 (T): CB 68.620 68.620 68.611 0.009 RESID 40 (T): H 8.244 8.244 8.726 -0.482 RESID 41 (T): N 113.431 113.431 116.581 -3.150 RESID 41 (T): HA 4.506 4.506 4.321 0.185 RESID 41 (T): C 175.519 175.519 174.008 1.511 RESID 41 (T): CA 63.401 63.401 63.079 0.322 RESID 41 (T): CB 69.298 69.298 68.774 0.524 RESID 41 (T): H 8.547 8.547 8.028 0.519 RESID 42 (A): N 122.783 122.783 123.198 -0.415 RESID 42 (A): HA 4.671 4.671 4.643 0.028 RESID 42 (A): C 176.849 176.849 175.275 1.574 RESID 42 (A): CA 51.909 51.909 51.873 0.036 RESID 42 (A): CB 21.954 21.954 20.642 1.312 RESID 42 (A): H 7.218 7.218 7.961 -0.743 RESID 43 (A): N 123.174 123.174 120.525 2.649 RESID 43 (A): HA 4.883 4.883 4.812 0.071 RESID 43 (A): C 173.998 173.998 174.918 -0.920 RESID 43 (A): CA 51.764 51.764 52.335 -0.571 RESID 43 (A): CB 23.357 23.357 20.671 2.686 RESID 43 (A): H 7.744 7.744 7.312 0.432 RESID 44 (F): N 114.138 114.138 114.197 -0.059 RESID 44 (F): HA 5.230 5.230 5.088 0.142 RESID 44 (F): C 171.217 171.217 173.211 -1.994 RESID 44 (F): CA 56.190 56.190 56.156 0.034 RESID 44 (F): CB 42.248 42.248 41.497 0.751 RESID 44 (F): H 9.001 9.001 7.807 1.194 RESID 45 (H): N 117.879 117.879 115.492 2.387 RESID 45 (H): HA 5.535 5.535 5.074 0.461 RESID 45 (H): C 173.904 173.904 174.120 -0.216 RESID 45 (H): CA 53.226 53.226 54.014 -0.788 RESID 45 (H): CB 35.631 35.631 33.120 2.511 RESID 45 (H): H 8.221 8.221 8.323 -0.102 RESID 46 (G): N 104.953 104.953 106.044 -1.091 RESID 46 (G): C 168.387 168.387 170.976 -2.589 RESID 46 (G): CA 44.804 44.804 45.081 -0.277 RESID 46 (G): H 7.605 7.605 7.848 -0.243 RESID 47 (C): N 117.423 117.423 121.368 -3.945 RESID 47 (C): HA 5.086 5.086 5.081 0.005 RESID 47 (C): C 174.451 174.451 175.516 -1.065 RESID 47 (C): CA 54.199 54.199 58.136 -3.937 RESID 47 (C): CB 42.627 42.627 27.811 14.816 RESID 47 (C): H 8.417 8.417 8.488 -0.071 RESID 48 (G): N 113.477 113.477 113.009 0.468 RESID 48 (G): C 173.222 173.222 171.835 1.387 RESID 48 (G): CA 46.863 46.863 45.292 1.571 RESID 48 (G): H 9.179 9.179 8.942 0.237 RESID 49 (R): N 124.846 124.846 119.778 5.068 RESID 49 (R): HA 4.885 4.885 4.740 0.145 RESID 49 (R): C 174.582 174.582 175.387 -0.805 RESID 49 (R): CA 54.256 54.256 55.255 -0.999 RESID 49 (R): CB 30.440 30.440 30.492 -0.052 RESID 49 (R): H 9.122 9.122 8.449 0.673 RESID 50 (I): N 115.179 115.179 117.559 -2.380 RESID 50 (I): HA 3.931 3.931 4.046 -0.115 RESID 50 (I): C 175.396 175.396 175.295 0.101 RESID 50 (I): CA 62.264 62.264 61.239 1.025 RESID 50 (I): CB 38.319 38.319 37.666 0.653 RESID 50 (I): H 7.717 7.717 8.186 -0.469 RESID 51 (W): N 120.956 120.956 121.191 -0.235 RESID 51 (W): HA 5.373 5.373 5.002 0.371 RESID 51 (W): CA 53.819 53.819 54.963 -1.144 RESID 51 (W): CB 30.432 30.432 31.008 -0.576 RESID 51 (W): H 7.593 7.593 7.307 0.286 RESID 52 (P): HA 4.187 4.187 4.273 -0.086 RESID 52 (P): C 178.771 178.771 178.223 0.548 RESID 52 (P): CA 66.379 66.379 65.150 1.229 RESID 52 (P): CB 32.088 32.088 32.334 -0.245 RESID 53 (K): N 117.078 117.078 118.774 -1.696 RESID 53 (K): HA 3.973 3.973 4.037 -0.064 RESID 53 (K): C 177.324 177.324 178.852 -1.528 RESID 53 (K): CA 59.885 59.885 60.197 -0.312 RESID 53 (K): CB 33.461 33.461 31.511 1.950 RESID 53 (K): H 8.716 8.716 8.459 0.257 RESID 54 (D): N 117.718 117.718 117.324 0.394 RESID 54 (D): HA 4.505 4.505 4.474 0.031 RESID 54 (D): C 178.760 178.760 178.297 0.463 RESID 54 (D): CA 56.871 56.871 57.931 -1.060 RESID 54 (D): CB 41.683 41.683 40.478 1.205 RESID 54 (D): H 7.118 7.118 8.833 -1.715 RESID 55 (K): N 118.047 118.047 119.006 -0.959 RESID 55 (K): HA 3.979 3.979 4.110 -0.131 RESID 55 (K): C 179.406 179.406 178.269 1.137 RESID 55 (K): CA 59.239 59.239 59.082 0.157 RESID 55 (K): CB 32.767 32.767 32.442 0.325 RESID 55 (K): H 7.707 7.707 7.414 0.293 RESID 56 (R): N 119.454 119.454 117.740 1.714 RESID 56 (R): HA 4.118 4.118 4.145 -0.027 RESID 56 (R): C 178.202 178.202 178.320 -0.118 RESID 56 (R): CA 58.893 58.893 58.413 0.480 RESID 56 (R): CB 30.577 30.577 30.314 0.263 RESID 56 (R): H 8.357 8.357 7.684 0.673 RESID 57 (E): N 116.713 116.713 117.333 -0.620 RESID 57 (E): HA 4.092 4.092 4.362 -0.270 RESID 57 (E): CA 57.218 57.218 56.053 1.165 RESID 57 (E): CB 29.878 29.878 29.732 0.146 RESID 57 (E): H 8.115 8.115 7.610 0.505 RESID 58 (K): N 115.386 115.386 116.708 -1.322 RESID 58 (K): HA 3.668 3.668 3.930 -0.262 RESID 58 (K): C 174.596 174.596 174.941 -0.345 RESID 58 (K): CA 57.062 57.062 57.028 0.034 RESID 58 (K): CB 29.015 29.015 29.842 -0.827 RESID 58 (K): H 7.752 7.752 8.007 -0.255 RESID 59 (V): N 117.088 117.088 118.951 -1.863 RESID 59 (V): HA 4.278 4.278 4.228 0.050 RESID 59 (V): C 173.825 173.825 173.819 0.006 RESID 59 (V): CA 60.867 60.867 61.026 -0.159 RESID 59 (V): CB 35.120 35.120 34.605 0.514 RESID 59 (V): H 7.468 7.468 7.754 -0.286 RESID 60 (D): N 124.265 124.265 129.209 -4.944 RESID 60 (D): HA 4.510 4.510 4.798 -0.288 RESID 60 (D): C 176.358 176.358 175.349 1.009 RESID 60 (D): CA 54.875 54.875 54.863 0.012 RESID 60 (D): CB 42.428 42.428 41.777 0.651 RESID 60 (D): H 7.998 7.998 8.499 -0.501 RESID 61 (R): N 120.787 120.787 121.203 -0.416 RESID 61 (R): HA 5.348 5.348 5.144 0.204 RESID 61 (R): C 177.503 177.503 175.380 2.123 RESID 61 (R): CA 55.161 55.161 53.908 1.253 RESID 61 (R): CB 36.924 36.924 35.002 1.922 RESID 61 (R): H 9.166 9.166 9.014 0.152 RESID 62 (C): N 120.884 120.884 121.404 -0.520 RESID 62 (C): HA 5.537 5.537 4.536 1.001 RESID 62 (C): C 177.442 177.442 174.306 3.136 RESID 62 (C): CA 55.070 55.070 59.593 -4.524 RESID 62 (C): CB 38.199 38.199 26.568 11.631 RESID 62 (C): H 8.813 8.813 8.639 0.174 RESID 63 (Y): N 122.099 122.099 125.033 -2.934 RESID 63 (Y): HA 4.991 4.991 5.210 -0.219 RESID 63 (Y): C 173.066 173.066 173.067 -0.001 RESID 63 (Y): CA 56.849 56.849 55.591 1.258 RESID 63 (Y): CB 42.027 42.027 40.982 1.045 RESID 63 (Y): H 9.065 9.065 8.034 1.031 RESID 64 (I): N 119.909 119.909 120.117 -0.208 RESID 64 (I): HA 4.835 4.835 4.498 0.337 RESID 64 (I): C 175.853 175.853 174.693 1.160 RESID 64 (I): CB 41.912 41.912 41.549 0.363 RESID 64 (I): H 8.471 8.471 7.932 0.539 RESID 65 (C): N 121.445 121.445 125.192 -3.747 RESID 65 (C): HA 5.627 5.627 5.139 0.488 RESID 65 (C): C 173.189 173.189 174.160 -0.971 RESID 65 (C): CA 55.479 55.479 57.092 -1.613 RESID 65 (C): CB 49.868 49.868 30.993 18.875 RESID 65 (C): H 8.227 8.227 8.202 0.025 RESID 66 (N): N 116.965 116.965 120.790 -3.825 RESID 66 (N): HA 4.867 4.867 4.822 0.045 RESID 66 (N): C 176.131 176.131 177.324 -1.193 RESID 66 (N): CA 52.671 52.671 51.883 0.788 RESID 66 (N): CB 37.047 37.047 39.110 -2.063 RESID 66 (N): H 8.851 8.851 8.257 0.594 RESID 67 (N): N 120.024 120.024 118.888 1.136 RESID 67 (N): HA 4.628 4.628 4.689 -0.061 RESID 67 (N): C 177.594 177.594 175.917 1.677 RESID 67 (N): CA 56.696 56.696 56.020 0.676 RESID 67 (N): CB 37.563 37.563 37.943 -0.380 RESID 67 (N): H 8.034 8.034 8.792 -0.758 RESID 68 (E): N 116.745 116.745 118.818 -2.073 RESID 68 (E): HA 4.133 4.133 4.365 -0.232 RESID 68 (E): C 175.401 175.401 175.501 -0.100 RESID 68 (E): CA 57.911 57.911 56.553 1.358 RESID 68 (E): CB 29.601 29.601 29.302 0.298 RESID 68 (E): H 9.147 9.147 8.144 1.003 RESID 69 (K): N 116.160 116.160 116.516 -0.356 RESID 69 (K): HA 3.672 3.672 4.212 -0.540 RESID 69 (K): C 175.378 175.378 176.636 -1.258 RESID 69 (K): CA 58.499 58.499 57.745 0.754 RESID 69 (K): CB 28.959 28.959 30.425 -1.466 RESID 69 (K): H 8.460 8.460 8.347 0.113 RESID 70 (T): N 108.541 108.541 109.509 -0.968 RESID 70 (T): HA 4.359 4.359 4.283 0.076 RESID 70 (T): C 175.227 175.227 174.519 0.708 RESID 70 (T): CA 61.566 61.566 63.263 -1.697 RESID 70 (T): CB 70.002 70.002 69.916 0.086 RESID 70 (T): H 8.603 8.603 8.250 0.353 RESID 71 (L): N 125.002 125.002 122.119 2.883 RESID 71 (L): HA 4.709 4.709 4.676 0.033 RESID 71 (L): C 174.270 174.270 174.538 -0.268 RESID 71 (L): CA 55.425 55.425 54.410 1.015 RESID 71 (L): CB 44.679 44.679 45.142 -0.463 RESID 71 (L): H 7.928 7.928 7.840 0.088 RESID 72 (C): N 122.098 122.098 120.238 1.860 RESID 72 (C): HA 5.864 5.864 5.268 0.596 RESID 72 (C): C 174.001 174.001 174.543 -0.542 RESID 72 (C): CA 55.301 55.301 57.499 -2.198 RESID 72 (C): CB 51.331 51.331 32.051 19.280 RESID 72 (C): H 8.595 8.595 8.668 -0.073 RESID 73 (T): N 113.928 113.928 115.184 -1.256 RESID 73 (T): HA 4.224 4.224 4.357 -0.133 RESID 73 (T): C 173.785 173.785 174.984 -1.199 RESID 73 (T): CA 63.047 63.047 62.929 0.118 RESID 73 (T): CB 70.775 70.775 69.677 1.098 RESID 73 (T): H 8.975 8.975 8.621 0.354 RESID 74 (S): N 116.660 116.660 117.229 -0.569 RESID 74 (S): HA 4.353 4.353 4.217 0.136 RESID 74 (S): C 175.264 175.264 175.886 -0.622 RESID 74 (S): CA 58.287 58.287 58.018 0.269 RESID 74 (S): CB 64.606 64.606 64.209 0.397 RESID 74 (S): H 8.285 8.285 8.644 -0.359 RESID 75 (V): N 121.894 121.894 122.945 -1.051 RESID 75 (V): HA 3.700 3.700 3.315 0.385 RESID 75 (V): C 174.200 174.200 175.251 -1.051 RESID 75 (V): CA 62.391 62.391 63.163 -0.772 RESID 75 (V): CB 32.342 32.342 31.192 1.150 RESID 75 (V): H 7.632 7.632 8.244 -0.612 N HA C CA CB H RESID 3 (P): ----- -0.092 1.022 0.246 -0.225 ----- RESID 4 (S): -0.584 -0.073 -0.426 1.114 -0.614 0.385 RESID 5 (A): 1.682 0.096 0.148 -0.903 0.448 -0.075 RESID 6 (D): 1.817 -0.054 -0.739 -0.904 0.191 -0.168 RESID 7 (Q): 0.699 0.051 -0.340 0.115 0.393 0.170 RESID 8 (V): -0.764 0.147 -0.930 -1.136 -0.287 0.232 RESID 9 (R): 0.059 -0.197 1.197 1.185 -0.150 -0.301 RESID 10 (Y): 5.184 -0.117 -0.704 -1.252 0.244 -0.304 RESID 11 (N): -0.024 0.079 0.151 ----- -2.491 -0.218 RESID 12 (Y): 7.182 0.222 -2.871 -0.902 0.230 0.530 RESID 13 (T): 4.855 -0.083 -1.058 0.510 -1.274 -1.010 RESID 14 (E): 2.053 -0.280 1.803 2.389 -1.089 -0.056 RESID 15 (L): 1.053 -0.424 ----- 2.211 -3.645 0.519 RESID 16 (P): ----- -0.104 -0.333 0.484 -0.075 ----- RESID 17 (N): -3.065 -0.057 0.518 0.094 -0.283 -0.626 RESID 18 (G): 1.406 ----- -0.269 0.192 ----- 0.434 RESID 19 (E): -0.923 -0.048 0.326 0.281 0.401 -0.556 RESID 20 (Y): 1.916 -0.328 1.093 1.059 -1.239 0.162 RESID 21 (C): 3.482 -0.141 -0.897 -2.238 12.693 0.465 RESID 22 (Y): -1.827 0.132 -1.894 -1.501 -1.741 0.990 RESID 23 (T): -1.648 -0.463 ----- -0.469 -1.072 -0.604 RESID 24 (P): ----- -0.421 -0.118 1.872 -0.610 ----- RESID 25 (R): -0.037 -0.172 0.578 1.635 -0.252 0.096 RESID 26 (R): 3.083 -0.269 1.753 3.277 -2.837 0.776 RESID 27 (R): -0.831 0.476 -0.181 ----- 0.803 -0.031 RESID 28 (C): -5.349 0.496 0.517 -3.495 17.873 -0.363 RESID 29 (T): -1.772 0.022 0.721 -0.617 0.750 1.425 RESID 30 (S): -0.529 -0.076 0.934 -0.139 -1.076 -0.221 RESID 31 (A): -0.991 -0.335 0.389 1.313 -0.862 0.340 RESID 32 (D): -2.378 -0.068 0.850 -0.654 -0.735 -0.425 RESID 33 (Q): -0.437 -0.243 -0.372 -0.697 0.794 -0.185 RESID 34 (C): -2.393 0.611 -1.099 -4.096 11.770 -0.761 RESID 35 (C): -7.687 0.344 -2.406 -5.750 13.795 1.067 RESID 36 (R): -3.731 -0.649 ----- 0.301 -0.720 0.528 RESID 37 (P): ----- -0.251 -0.752 -0.573 -0.578 ----- RESID 38 (Y): -0.333 -0.100 0.611 -0.203 0.153 0.058 RESID 39 (D): 1.864 -0.014 0.041 -1.169 0.067 0.456 RESID 40 (T): -0.984 0.128 -0.121 -1.553 0.009 -0.482 RESID 41 (T): -3.150 0.185 1.511 0.322 0.524 0.519 RESID 42 (A): -0.415 0.028 1.574 0.036 1.312 -0.743 RESID 43 (A): 2.649 0.071 -0.920 -0.571 2.686 0.432 RESID 44 (F): -0.059 0.142 -1.994 0.034 0.751 1.194 RESID 45 (H): 2.387 0.461 -0.216 -0.788 2.511 -0.102 RESID 46 (G): -1.091 ----- -2.589 -0.277 ----- -0.243 RESID 47 (C): -3.945 0.005 -1.065 -3.937 14.816 -0.071 RESID 48 (G): 0.468 ----- 1.387 1.571 ----- 0.237 RESID 49 (R): 5.068 0.145 -0.805 -0.999 -0.052 0.673 RESID 50 (I): -2.380 -0.115 0.101 1.025 0.653 -0.469 RESID 51 (W): -0.235 0.371 ----- -1.144 -0.576 0.286 RESID 52 (P): ----- -0.086 0.548 1.229 -0.245 ----- RESID 53 (K): -1.696 -0.064 -1.528 -0.312 1.950 0.257 RESID 54 (D): 0.394 0.031 0.463 -1.060 1.205 -1.715 RESID 55 (K): -0.959 -0.131 1.137 0.157 0.325 0.293 RESID 56 (R): 1.714 -0.027 -0.118 0.480 0.263 0.673 RESID 57 (E): -0.620 -0.270 ----- 1.165 0.146 0.505 RESID 58 (K): -1.322 -0.262 -0.345 0.034 -0.827 -0.255 RESID 59 (V): -1.863 0.050 0.006 -0.159 0.514 -0.286 RESID 60 (D): -4.944 -0.288 1.009 0.012 0.651 -0.501 RESID 61 (R): -0.416 0.204 2.123 1.253 1.922 0.152 RESID 62 (C): -0.520 1.001 3.136 -4.524 11.631 0.174 RESID 63 (Y): -2.934 -0.219 -0.001 1.258 1.045 1.031 RESID 64 (I): -0.208 0.337 1.160 ----- 0.363 0.539 RESID 65 (C): -3.747 0.488 -0.971 -1.613 18.875 0.025 RESID 66 (N): -3.825 0.045 -1.193 0.788 -2.063 0.594 RESID 67 (N): 1.136 -0.061 1.677 0.676 -0.380 -0.758 RESID 68 (E): -2.073 -0.232 -0.100 1.358 0.298 1.003 RESID 69 (K): -0.356 -0.540 -1.258 0.754 -1.466 0.113 RESID 70 (T): -0.968 0.076 0.708 -1.697 0.086 0.353 RESID 71 (L): 2.883 0.033 -0.268 1.015 -0.463 0.088 RESID 72 (C): 1.860 0.596 -0.542 -2.198 19.280 -0.073 RESID 73 (T): -1.256 -0.133 -1.199 0.118 1.098 0.354 RESID 74 (S): -0.569 0.136 -0.622 0.269 0.397 -0.359 RESID 75 (V): -1.051 0.385 -1.051 -0.772 1.150 -0.612 DATA CS_STAT_INFO N RMS: 2.550 ppm Count: 69 Average Difference: 0.325 +/- 2.548 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 77 Average Difference: -0.005 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 1.145 ppm Count: 68 Average Difference: 0.046 +/- 1.153 ppm DATA CS_STAT_INFO CA RMS: 1.593 ppm Count: 71 Average Difference: 0.235 +/- 1.586 ppm DATA CS_STAT_INFO CB RMS: 5.272 ppm Count: 71 Average Difference: -1.646 +/- 5.044 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 69 Average Difference: -0.092 +/- 0.566 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.088 117.088 114.937 2.151 RESID 2 (T): HA 4.647 4.647 4.761 -0.114 RESID 2 (T): CA 60.100 60.100 59.584 0.516 RESID 2 (T): CB 69.896 69.896 69.191 0.705 RESID 2 (T): H 8.589 8.589 7.720 0.869 RESID 3 (P): HA 4.491 4.491 4.772 -0.281 RESID 3 (P): C 176.612 176.612 175.171 1.441 RESID 3 (P): CA 63.242 63.242 62.628 0.614 RESID 3 (P): CB 32.265 32.265 33.007 -0.742 RESID 4 (S): N 115.809 115.809 114.829 0.980 RESID 4 (S): HA 4.462 4.462 4.550 -0.088 RESID 4 (S): C 174.858 174.858 174.595 0.263 RESID 4 (S): CA 58.094 58.094 57.405 0.689 RESID 4 (S): CB 64.309 64.309 65.894 -1.585 RESID 4 (S): H 8.221 8.221 8.004 0.217 RESID 5 (A): N 125.967 125.967 124.898 1.069 RESID 5 (A): HA 4.222 4.222 4.135 0.087 RESID 5 (A): C 178.703 178.703 178.503 0.200 RESID 5 (A): CA 53.717 53.717 54.792 -1.075 RESID 5 (A): CB 18.682 18.682 18.488 0.194 RESID 5 (A): H 8.586 8.586 8.795 -0.209 RESID 6 (D): N 118.445 118.445 116.884 1.561 RESID 6 (D): HA 4.389 4.389 4.532 -0.143 RESID 6 (D): C 177.831 177.831 178.710 -0.879 RESID 6 (D): CA 55.739 55.739 56.559 -0.821 RESID 6 (D): CB 40.830 40.830 40.855 -0.025 RESID 6 (D): H 8.241 8.241 8.424 -0.183 RESID 7 (Q): N 117.860 117.860 117.449 0.411 RESID 7 (Q): HA 4.212 4.212 4.244 -0.032 RESID 7 (Q): C 176.776 176.776 177.505 -0.729 RESID 7 (Q): CA 58.131 58.131 58.315 -0.184 RESID 7 (Q): CB 29.842 29.842 29.376 0.466 RESID 7 (Q): H 8.210 8.210 8.332 -0.122 RESID 8 (V): N 108.579 108.579 110.640 -2.061 RESID 8 (V): HA 4.378 4.378 4.163 0.215 RESID 8 (V): C 174.825 174.825 176.089 -1.264 RESID 8 (V): CA 59.994 59.994 60.977 -0.984 RESID 8 (V): CB 30.694 30.694 30.671 0.023 RESID 8 (V): H 7.275 7.275 7.118 0.157 RESID 9 (R): N 121.186 121.186 120.571 0.615 RESID 9 (R): HA 4.185 4.185 4.341 -0.156 RESID 9 (R): C 176.196 176.196 175.850 0.346 RESID 9 (R): CA 57.023 57.023 55.980 1.043 RESID 9 (R): CB 31.469 31.469 30.886 0.583 RESID 9 (R): H 7.196 7.196 7.366 -0.170 RESID 10 (Y): N 119.087 119.087 114.687 4.400 RESID 10 (Y): HA 5.083 5.083 5.098 -0.015 RESID 10 (Y): C 173.055 173.055 173.749 -0.694 RESID 10 (Y): CA 54.637 54.637 55.898 -1.261 RESID 10 (Y): CB 41.175 41.175 41.087 0.088 RESID 10 (Y): H 7.599 7.599 7.868 -0.269 RESID 11 (N): N 118.812 118.812 119.050 -0.238 RESID 11 (N): HA 4.760 4.760 4.824 -0.064 RESID 11 (N): C 174.212 174.212 173.936 0.276 RESID 11 (N): CB 39.171 39.171 42.126 -2.955 RESID 11 (N): H 8.605 8.605 8.732 -0.127 RESID 12 (Y): N 130.156 130.156 122.102 8.054 RESID 12 (Y): HA 4.892 4.892 4.729 0.163 RESID 12 (Y): C 173.280 173.280 176.370 -3.090 RESID 12 (Y): CA 57.951 57.951 58.863 -0.912 RESID 12 (Y): CB 38.465 38.465 38.242 0.223 RESID 12 (Y): H 9.064 9.064 8.647 0.417 RESID 13 (T): N 122.015 122.015 116.486 5.529 RESID 13 (T): HA 4.554 4.554 4.711 -0.157 RESID 13 (T): C 172.136 172.136 172.934 -0.798 RESID 13 (T): CA 60.106 60.106 59.792 0.314 RESID 13 (T): CB 70.333 70.333 71.766 -1.433 RESID 13 (T): H 7.546 7.546 8.518 -0.972 RESID 14 (E): N 122.711 122.711 120.292 2.419 RESID 14 (E): HA 3.777 3.777 4.071 -0.294 RESID 14 (E): C 177.329 177.329 175.556 1.773 RESID 14 (E): CA 57.385 57.385 55.584 1.801 RESID 14 (E): CB 30.200 30.200 30.970 -0.770 RESID 14 (E): H 8.347 8.347 8.380 -0.033 RESID 15 (L): N 124.320 124.320 123.286 1.034 RESID 15 (L): HA 4.465 4.465 4.846 -0.381 RESID 15 (L): CA 53.561 53.561 51.614 1.947 RESID 15 (L): CB 40.371 40.371 43.523 -3.152 RESID 15 (L): H 9.075 9.075 8.651 0.424 RESID 16 (P): HA 4.256 4.256 4.409 -0.153 RESID 16 (P): C 176.513 176.513 176.994 -0.481 RESID 16 (P): CA 65.263 65.263 64.412 0.851 RESID 16 (P): CB 31.678 31.678 31.695 -0.017 RESID 17 (N): N 112.004 112.004 114.484 -2.480 RESID 17 (N): HA 4.544 4.544 4.602 -0.058 RESID 17 (N): C 176.680 176.680 175.959 0.721 RESID 17 (N): CA 52.734 52.734 52.884 -0.150 RESID 17 (N): CB 37.357 37.357 38.062 -0.705 RESID 17 (N): H 7.424 7.424 8.290 -0.866 RESID 18 (G): N 108.662 108.662 107.230 1.432 RESID 18 (G): C 174.170 174.170 174.421 -0.251 RESID 18 (G): CA 45.189 45.189 44.980 0.209 RESID 18 (G): H 8.209 8.209 7.737 0.472 RESID 19 (E): N 119.752 119.752 120.719 -0.967 RESID 19 (E): HA 4.478 4.478 4.528 -0.050 RESID 19 (E): C 176.133 176.133 175.849 0.284 RESID 19 (E): CA 55.160 55.160 54.953 0.207 RESID 19 (E): CB 31.300 31.300 30.855 0.445 RESID 19 (E): H 7.613 7.613 8.187 -0.574 RESID 20 (Y): N 120.277 120.277 119.025 1.252 RESID 20 (Y): HA 4.203 4.203 4.555 -0.352 RESID 20 (Y): C 176.660 176.660 174.894 1.766 RESID 20 (Y): CA 61.120 61.120 60.069 1.051 RESID 20 (Y): CB 39.115 39.115 40.472 -1.357 RESID 20 (Y): H 8.691 8.691 8.520 0.171 RESID 21 (C): N 115.649 115.649 111.605 4.044 RESID 21 (C): HA 4.441 4.441 4.562 -0.121 RESID 21 (C): C 171.918 171.918 172.994 -1.076 RESID 21 (C): CA 55.104 55.104 57.148 -2.044 RESID 21 (C): CB 41.783 41.783 29.669 12.114 RESID 21 (C): H 8.051 8.051 7.559 0.492 RESID 22 (Y): N 120.251 120.251 122.531 -2.280 RESID 22 (Y): HA 4.916 4.916 4.745 0.171 RESID 22 (Y): C 174.482 174.482 176.877 -2.395 RESID 22 (Y): CA 55.333 55.333 57.543 -2.210 RESID 22 (Y): CB 37.509 37.509 39.005 -1.496 RESID 22 (Y): H 9.515 9.515 8.558 0.957 RESID 23 (T): N 117.046 117.046 118.641 -1.595 RESID 23 (T): HA 3.577 3.577 4.030 -0.453 RESID 23 (T): CA 60.603 60.603 61.395 -0.792 RESID 23 (T): CB 66.902 66.902 68.050 -1.148 RESID 23 (T): H 8.049 8.049 8.598 -0.549 RESID 24 (P): HA 3.813 3.813 4.228 -0.415 RESID 24 (P): C 176.768 176.768 177.050 -0.282 RESID 24 (P): CA 65.026 65.026 63.321 1.705 RESID 24 (P): CB 31.597 31.597 32.186 -0.589 RESID 25 (R): N 112.632 112.632 114.881 -2.249 RESID 25 (R): HA 3.738 3.738 3.938 -0.200 RESID 25 (R): C 175.661 175.661 174.940 0.721 RESID 25 (R): CA 59.482 59.482 57.627 1.855 RESID 25 (R): CB 27.713 27.713 28.644 -0.931 RESID 25 (R): H 9.026 9.026 8.962 0.064 RESID 26 (R): N 122.605 122.605 119.508 3.097 RESID 26 (R): HA 4.271 4.271 4.577 -0.306 RESID 26 (R): C 176.575 176.575 174.830 1.745 RESID 26 (R): CA 56.864 56.864 53.568 3.296 RESID 26 (R): CB 30.409 30.409 33.046 -2.637 RESID 26 (R): H 8.351 8.351 7.538 0.813 RESID 27 (R): N 123.927 123.927 125.682 -1.755 RESID 27 (R): HA 4.779 4.779 4.474 0.305 RESID 27 (R): C 175.533 175.533 175.791 -0.258 RESID 27 (R): CB 30.596 30.596 29.454 1.142 RESID 27 (R): H 8.488 8.488 8.540 -0.052 RESID 28 (C): N 117.880 117.880 122.818 -4.938 RESID 28 (C): HA 5.280 5.280 4.759 0.521 RESID 28 (C): C 173.693 173.693 173.319 0.374 RESID 28 (C): CA 53.207 53.207 56.561 -3.354 RESID 28 (C): CB 48.562 48.562 30.584 17.978 RESID 28 (C): H 8.165 8.165 8.738 -0.573 RESID 29 (T): N 111.260 111.260 112.917 -1.657 RESID 29 (T): HA 4.510 4.510 4.466 0.044 RESID 29 (T): C 174.605 174.605 174.420 0.185 RESID 29 (T): CA 61.935 61.935 61.591 0.344 RESID 29 (T): CB 70.119 70.119 69.215 0.904 RESID 29 (T): H 9.863 9.863 8.450 1.413 RESID 30 (S): N 116.499 116.499 116.903 -0.404 RESID 30 (S): HA 4.621 4.621 4.791 -0.170 RESID 30 (S): C 174.756 174.756 173.690 1.066 RESID 30 (S): CA 56.770 56.770 56.624 0.146 RESID 30 (S): CB 65.163 65.163 66.525 -1.362 RESID 30 (S): H 7.842 7.842 8.070 -0.228 RESID 31 (A): N 126.961 126.961 127.559 -0.598 RESID 31 (A): HA 3.803 3.803 4.180 -0.377 RESID 31 (A): C 178.519 178.519 178.156 0.363 RESID 31 (A): CA 55.677 55.677 54.366 1.311 RESID 31 (A): CB 17.686 17.686 18.561 -0.875 RESID 31 (A): H 9.143 9.143 8.823 0.320 RESID 32 (D): N 114.156 114.156 116.083 -1.927 RESID 32 (D): HA 4.434 4.434 4.420 0.014 RESID 32 (D): C 178.382 178.382 177.284 1.098 RESID 32 (D): CA 56.149 56.149 56.461 -0.312 RESID 32 (D): CB 40.100 40.100 40.704 -0.604 RESID 32 (D): H 8.090 8.090 8.557 -0.467 RESID 33 (Q): N 116.824 116.824 116.309 0.515 RESID 33 (Q): HA 3.863 3.863 4.141 -0.278 RESID 33 (Q): C 176.437 176.437 176.939 -0.502 RESID 33 (Q): CA 57.098 57.098 57.297 -0.199 RESID 33 (Q): CB 29.902 29.902 29.363 0.539 RESID 33 (Q): H 7.325 7.325 7.536 -0.211 RESID 34 (C): N 116.791 116.791 120.299 -3.508 RESID 34 (C): HA 4.988 4.988 4.334 0.654 RESID 34 (C): C 174.705 174.705 175.732 -1.027 RESID 34 (C): CA 54.699 54.699 59.215 -4.516 RESID 34 (C): CB 37.952 37.952 26.184 11.768 RESID 34 (C): H 7.392 7.392 7.487 -0.095 RESID 35 (C): N 120.838 120.838 128.449 -7.611 RESID 35 (C): HA 4.500 4.500 4.137 0.363 RESID 35 (C): C 172.770 172.770 175.015 -2.245 RESID 35 (C): CA 55.169 55.169 61.138 -5.969 RESID 35 (C): CB 40.170 40.170 26.557 13.613 RESID 35 (C): H 9.263 9.263 8.325 0.938 RESID 36 (R): N 120.291 120.291 124.087 -3.796 RESID 36 (R): HA 3.977 3.977 4.622 -0.645 RESID 36 (R): CA 53.859 53.859 54.413 -0.554 RESID 36 (R): CB 29.409 29.409 30.308 -0.899 RESID 36 (R): H 9.008 9.008 8.488 0.520 RESID 37 (P): HA 4.620 4.620 4.825 -0.205 RESID 37 (P): C 175.468 175.468 176.285 -0.817 RESID 37 (P): CA 61.922 61.922 62.501 -0.579 RESID 37 (P): CB 32.245 32.245 32.782 -0.537 RESID 38 (Y): N 120.939 120.939 122.118 -1.179 RESID 38 (Y): HA 4.019 4.019 4.138 -0.119 RESID 38 (Y): C 175.921 175.921 175.322 0.599 RESID 38 (Y): CA 60.973 60.973 60.259 0.714 RESID 38 (Y): CB 39.274 39.274 38.835 0.439 RESID 38 (Y): H 8.008 8.008 8.252 -0.244 RESID 39 (D): N 116.741 116.741 116.297 0.444 RESID 39 (D): HA 4.886 4.886 4.699 0.187 RESID 39 (D): C 176.845 176.845 176.407 0.438 RESID 39 (D): CA 51.757 51.757 53.142 -1.385 RESID 39 (D): CB 40.339 40.339 40.970 -0.631 RESID 39 (D): H 8.488 8.488 8.041 0.447 RESID 40 (T): N 113.915 113.915 117.120 -3.205 RESID 40 (T): HA 4.350 4.350 4.231 0.119 RESID 40 (T): C 176.048 176.048 176.194 -0.146 RESID 40 (T): CA 63.336 63.336 64.523 -1.187 RESID 40 (T): CB 68.620 68.620 68.823 -0.202 RESID 40 (T): H 8.244 8.244 8.620 -0.376 RESID 41 (T): N 113.431 113.431 111.136 2.295 RESID 41 (T): HA 4.506 4.506 4.316 0.190 RESID 41 (T): C 175.519 175.519 174.736 0.783 RESID 41 (T): CA 63.401 63.401 62.569 0.832 RESID 41 (T): CB 69.298 69.298 68.736 0.562 RESID 41 (T): H 8.547 8.547 7.984 0.563 RESID 42 (A): N 122.783 122.783 122.830 -0.047 RESID 42 (A): HA 4.671 4.671 4.575 0.096 RESID 42 (A): C 176.849 176.849 175.303 1.546 RESID 42 (A): CA 51.909 51.909 51.656 0.253 RESID 42 (A): CB 21.954 21.954 20.372 1.582 RESID 42 (A): H 7.218 7.218 8.094 -0.876 RESID 43 (A): N 123.174 123.174 120.113 3.061 RESID 43 (A): HA 4.883 4.883 4.842 0.041 RESID 43 (A): C 173.998 173.998 175.042 -1.044 RESID 43 (A): CA 51.764 51.764 52.167 -0.403 RESID 43 (A): CB 23.357 23.357 20.825 2.532 RESID 43 (A): H 7.744 7.744 7.323 0.421 RESID 44 (F): N 114.138 114.138 113.800 0.338 RESID 44 (F): HA 5.230 5.230 5.030 0.200 RESID 44 (F): C 171.217 171.217 172.999 -1.782 RESID 44 (F): CA 56.190 56.190 56.393 -0.203 RESID 44 (F): CB 42.248 42.248 41.770 0.478 RESID 44 (F): H 9.001 9.001 7.982 1.019 RESID 45 (H): N 117.879 117.879 116.071 1.808 RESID 45 (H): HA 5.535 5.535 4.817 0.718 RESID 45 (H): C 173.904 173.904 174.205 -0.301 RESID 45 (H): CA 53.226 53.226 53.610 -0.384 RESID 45 (H): CB 35.631 35.631 32.752 2.879 RESID 45 (H): H 8.221 8.221 8.195 0.026 RESID 46 (G): N 104.953 104.953 106.191 -1.238 RESID 46 (G): C 168.387 168.387 171.361 -2.974 RESID 46 (G): CA 44.804 44.804 44.952 -0.148 RESID 46 (G): H 7.605 7.605 7.703 -0.098 RESID 47 (C): N 117.423 117.423 121.340 -3.917 RESID 47 (C): HA 5.086 5.086 5.149 -0.063 RESID 47 (C): C 174.451 174.451 175.747 -1.296 RESID 47 (C): CA 54.199 54.199 58.128 -3.929 RESID 47 (C): CB 42.627 42.627 27.355 15.272 RESID 47 (C): H 8.417 8.417 8.604 -0.187 RESID 48 (G): N 113.477 113.477 113.436 0.041 RESID 48 (G): C 173.222 173.222 171.617 1.605 RESID 48 (G): CA 46.863 46.863 45.436 1.427 RESID 48 (G): H 9.179 9.179 8.965 0.214 RESID 49 (R): N 124.846 124.846 119.424 5.422 RESID 49 (R): HA 4.885 4.885 4.736 0.149 RESID 49 (R): C 174.582 174.582 175.550 -0.968 RESID 49 (R): CA 54.256 54.256 55.173 -0.917 RESID 49 (R): CB 30.440 30.440 31.307 -0.867 RESID 49 (R): H 9.122 9.122 8.208 0.914 RESID 50 (I): N 115.179 115.179 118.022 -2.843 RESID 50 (I): HA 3.931 3.931 4.086 -0.155 RESID 50 (I): C 175.396 175.396 175.209 0.187 RESID 50 (I): CA 62.264 62.264 61.203 1.061 RESID 50 (I): CB 38.319 38.319 38.539 -0.220 RESID 50 (I): H 7.717 7.717 8.508 -0.791 RESID 51 (W): N 120.956 120.956 121.259 -0.303 RESID 51 (W): HA 5.373 5.373 5.118 0.255 RESID 51 (W): CA 53.819 53.819 53.623 0.196 RESID 51 (W): CB 30.432 30.432 30.488 -0.056 RESID 51 (W): H 7.593 7.593 7.416 0.177 RESID 52 (P): HA 4.187 4.187 4.307 -0.120 RESID 52 (P): C 178.771 178.771 178.123 0.648 RESID 52 (P): CA 66.379 66.379 65.111 1.268 RESID 52 (P): CB 32.088 32.088 32.367 -0.279 RESID 53 (K): N 117.078 117.078 117.578 -0.500 RESID 53 (K): HA 3.973 3.973 4.063 -0.090 RESID 53 (K): C 177.324 177.324 178.247 -0.923 RESID 53 (K): CA 59.885 59.885 59.496 0.389 RESID 53 (K): CB 33.461 33.461 31.839 1.622 RESID 53 (K): H 8.716 8.716 8.391 0.325 RESID 54 (D): N 117.718 117.718 118.403 -0.685 RESID 54 (D): HA 4.505 4.505 4.577 -0.072 RESID 54 (D): C 178.760 178.760 178.192 0.568 RESID 54 (D): CA 56.871 56.871 56.839 0.032 RESID 54 (D): CB 41.683 41.683 40.736 0.947 RESID 54 (D): H 7.118 7.118 7.842 -0.724 RESID 55 (K): N 118.047 118.047 118.508 -0.461 RESID 55 (K): HA 3.979 3.979 4.098 -0.119 RESID 55 (K): C 179.406 179.406 178.517 0.889 RESID 55 (K): CA 59.239 59.239 58.700 0.538 RESID 55 (K): CB 32.767 32.767 32.176 0.591 RESID 55 (K): H 7.707 7.707 7.373 0.334 RESID 56 (R): N 119.454 119.454 117.324 2.130 RESID 56 (R): HA 4.118 4.118 4.187 -0.069 RESID 56 (R): C 178.202 178.202 177.381 0.821 RESID 56 (R): CA 58.893 58.893 58.302 0.591 RESID 56 (R): CB 30.577 30.577 30.219 0.358 RESID 56 (R): H 8.357 8.357 7.604 0.753 RESID 57 (E): N 116.713 116.713 116.285 0.428 RESID 57 (E): HA 4.092 4.092 4.426 -0.334 RESID 57 (E): CA 57.218 57.218 56.325 0.893 RESID 57 (E): CB 29.878 29.878 30.821 -0.943 RESID 57 (E): H 8.115 8.115 7.673 0.442 RESID 58 (K): N 115.386 115.386 117.619 -2.233 RESID 58 (K): HA 3.668 3.668 3.988 -0.320 RESID 58 (K): C 174.596 174.596 175.401 -0.805 RESID 58 (K): CA 57.062 57.062 56.873 0.188 RESID 58 (K): CB 29.015 29.015 29.948 -0.933 RESID 58 (K): H 7.752 7.752 8.203 -0.451 RESID 59 (V): N 117.088 117.088 118.748 -1.660 RESID 59 (V): HA 4.278 4.278 4.280 -0.002 RESID 59 (V): C 173.825 173.825 173.678 0.147 RESID 59 (V): CA 60.867 60.867 59.614 1.253 RESID 59 (V): CB 35.120 35.120 35.293 -0.173 RESID 59 (V): H 7.468 7.468 7.352 0.116 RESID 60 (D): N 124.265 124.265 129.845 -5.580 RESID 60 (D): HA 4.510 4.510 4.645 -0.135 RESID 60 (D): C 176.358 176.358 175.314 1.044 RESID 60 (D): CA 54.875 54.875 55.100 -0.225 RESID 60 (D): CB 42.428 42.428 40.697 1.731 RESID 60 (D): H 7.998 7.998 8.642 -0.644 RESID 61 (R): N 120.787 120.787 123.710 -2.923 RESID 61 (R): HA 5.348 5.348 5.153 0.195 RESID 61 (R): C 177.503 177.503 175.592 1.911 RESID 61 (R): CA 55.161 55.161 53.606 1.555 RESID 61 (R): CB 36.924 36.924 34.077 2.847 RESID 61 (R): H 9.166 9.166 8.451 0.715 RESID 62 (C): N 120.884 120.884 123.745 -2.861 RESID 62 (C): HA 5.537 5.537 4.626 0.911 RESID 62 (C): C 177.442 177.442 174.239 3.203 RESID 62 (C): CA 55.070 55.070 59.107 -4.037 RESID 62 (C): CB 38.199 38.199 26.454 11.745 RESID 62 (C): H 8.813 8.813 8.630 0.183 RESID 63 (Y): N 122.099 122.099 126.031 -3.932 RESID 63 (Y): HA 4.991 4.991 5.156 -0.165 RESID 63 (Y): C 173.066 173.066 173.111 -0.045 RESID 63 (Y): CA 56.849 56.849 55.385 1.464 RESID 63 (Y): CB 42.027 42.027 41.124 0.903 RESID 63 (Y): H 9.065 9.065 8.288 0.777 RESID 64 (I): N 119.909 119.909 119.494 0.415 RESID 64 (I): HA 4.835 4.835 4.510 0.325 RESID 64 (I): C 175.853 175.853 174.577 1.276 RESID 64 (I): CB 41.912 41.912 41.527 0.385 RESID 64 (I): H 8.471 8.471 7.821 0.650 RESID 65 (C): N 121.445 121.445 124.871 -3.426 RESID 65 (C): HA 5.627 5.627 5.229 0.398 RESID 65 (C): C 173.189 173.189 174.008 -0.819 RESID 65 (C): CA 55.479 55.479 57.075 -1.596 RESID 65 (C): CB 49.868 49.868 31.259 18.610 RESID 65 (C): H 8.227 8.227 7.954 0.274 RESID 66 (N): N 116.965 116.965 119.907 -2.942 RESID 66 (N): HA 4.867 4.867 4.912 -0.045 RESID 66 (N): C 176.131 176.131 176.990 -0.859 RESID 66 (N): CA 52.671 52.671 51.605 1.066 RESID 66 (N): CB 37.047 37.047 38.941 -1.894 RESID 66 (N): H 8.851 8.851 8.232 0.619 RESID 67 (N): N 120.024 120.024 118.618 1.406 RESID 67 (N): HA 4.628 4.628 4.742 -0.114 RESID 67 (N): C 177.594 177.594 176.154 1.440 RESID 67 (N): CA 56.696 56.696 55.584 1.112 RESID 67 (N): CB 37.563 37.563 38.441 -0.879 RESID 67 (N): H 8.034 8.034 8.776 -0.742 RESID 68 (E): N 116.745 116.745 116.964 -0.219 RESID 68 (E): HA 4.133 4.133 4.367 -0.234 RESID 68 (E): C 175.401 175.401 175.661 -0.260 RESID 68 (E): CA 57.911 57.911 56.557 1.354 RESID 68 (E): CB 29.601 29.601 29.530 0.071 RESID 68 (E): H 9.147 9.147 8.259 0.888 RESID 69 (K): N 116.160 116.160 116.615 -0.455 RESID 69 (K): HA 3.672 3.672 4.186 -0.514 RESID 69 (K): C 175.378 175.378 176.468 -1.090 RESID 69 (K): CA 58.499 58.499 57.672 0.827 RESID 69 (K): CB 28.959 28.959 30.415 -1.456 RESID 69 (K): H 8.460 8.460 8.343 0.117 RESID 70 (T): N 108.541 108.541 109.327 -0.786 RESID 70 (T): HA 4.359 4.359 4.348 0.011 RESID 70 (T): C 175.227 175.227 174.388 0.839 RESID 70 (T): CA 61.566 61.566 62.873 -1.308 RESID 70 (T): CB 70.002 70.002 70.483 -0.481 RESID 70 (T): H 8.603 8.603 8.509 0.094 RESID 71 (L): N 125.002 125.002 122.509 2.493 RESID 71 (L): HA 4.709 4.709 4.659 0.050 RESID 71 (L): C 174.270 174.270 174.427 -0.157 RESID 71 (L): CA 55.425 55.425 54.686 0.739 RESID 71 (L): CB 44.679 44.679 45.148 -0.469 RESID 71 (L): H 7.928 7.928 7.858 0.070 RESID 72 (C): N 122.098 122.098 120.811 1.287 RESID 72 (C): HA 5.864 5.864 5.223 0.641 RESID 72 (C): C 174.001 174.001 174.464 -0.463 RESID 72 (C): CA 55.301 55.301 57.492 -2.191 RESID 72 (C): CB 51.331 51.331 31.931 19.400 RESID 72 (C): H 8.595 8.595 8.772 -0.177 RESID 73 (T): N 113.928 113.928 115.682 -1.754 RESID 73 (T): HA 4.224 4.224 4.245 -0.021 RESID 73 (T): C 173.785 173.785 175.127 -1.342 RESID 73 (T): CA 63.047 63.047 63.113 -0.066 RESID 73 (T): CB 70.775 70.775 69.387 1.388 RESID 73 (T): H 8.975 8.975 8.578 0.397 RESID 74 (S): N 116.660 116.660 118.648 -1.988 RESID 74 (S): HA 4.353 4.353 4.348 0.005 RESID 74 (S): C 175.264 175.264 175.927 -0.663 RESID 74 (S): CA 58.287 58.287 58.109 0.178 RESID 74 (S): CB 64.606 64.606 64.390 0.216 RESID 74 (S): H 8.285 8.285 8.530 -0.245 RESID 75 (V): N 121.894 121.894 123.565 -1.671 RESID 75 (V): HA 3.700 3.700 3.720 -0.020 RESID 75 (V): C 174.200 174.200 175.697 -1.497 RESID 75 (V): CA 62.391 62.391 64.100 -1.708 RESID 75 (V): CB 32.342 32.342 31.711 0.631 RESID 75 (V): H 7.632 7.632 8.084 -0.452 N HA C CA CB H RESID 3 (P): ----- -0.281 1.441 0.614 -0.742 ----- RESID 4 (S): 0.980 -0.088 0.263 0.689 -1.585 0.217 RESID 5 (A): 1.069 0.087 0.200 -1.075 0.194 -0.209 RESID 6 (D): 1.561 -0.143 -0.879 -0.821 -0.025 -0.183 RESID 7 (Q): 0.411 -0.032 -0.729 -0.184 0.466 -0.122 RESID 8 (V): -2.061 0.215 -1.264 -0.984 0.023 0.157 RESID 9 (R): 0.615 -0.156 0.346 1.043 0.583 -0.170 RESID 10 (Y): 4.400 -0.015 -0.694 -1.261 0.088 -0.269 RESID 11 (N): -0.238 -0.064 0.276 ----- -2.955 -0.127 RESID 12 (Y): 8.054 0.163 -3.090 -0.912 0.223 0.417 RESID 13 (T): 5.529 -0.157 -0.798 0.314 -1.433 -0.972 RESID 14 (E): 2.419 -0.294 1.773 1.801 -0.770 -0.033 RESID 15 (L): 1.034 -0.381 ----- 1.947 -3.152 0.424 RESID 16 (P): ----- -0.153 -0.481 0.851 -0.017 ----- RESID 17 (N): -2.480 -0.058 0.721 -0.150 -0.705 -0.866 RESID 18 (G): 1.432 ----- -0.251 0.209 ----- 0.472 RESID 19 (E): -0.967 -0.050 0.284 0.207 0.445 -0.574 RESID 20 (Y): 1.252 -0.352 1.766 1.051 -1.357 0.171 RESID 21 (C): 4.044 -0.121 -1.076 -2.044 12.114 0.492 RESID 22 (Y): -2.280 0.171 -2.395 -2.210 -1.496 0.957 RESID 23 (T): -1.595 -0.453 ----- -0.792 -1.148 -0.549 RESID 24 (P): ----- -0.415 -0.282 1.705 -0.589 ----- RESID 25 (R): -2.249 -0.200 0.721 1.855 -0.931 0.064 RESID 26 (R): 3.097 -0.306 1.745 3.296 -2.637 0.813 RESID 27 (R): -1.755 0.305 -0.258 ----- 1.142 -0.052 RESID 28 (C): -4.938 0.521 0.374 -3.354 17.978 -0.573 RESID 29 (T): -1.657 0.044 0.185 0.344 0.904 1.413 RESID 30 (S): -0.404 -0.170 1.066 0.146 -1.362 -0.228 RESID 31 (A): -0.598 -0.377 0.363 1.311 -0.875 0.320 RESID 32 (D): -1.927 0.014 1.098 -0.312 -0.604 -0.467 RESID 33 (Q): 0.515 -0.278 -0.502 -0.199 0.539 -0.211 RESID 34 (C): -3.508 0.654 -1.027 -4.516 11.768 -0.095 RESID 35 (C): -7.611 0.363 -2.245 -5.969 13.613 0.938 RESID 36 (R): -3.796 -0.645 ----- -0.554 -0.899 0.520 RESID 37 (P): ----- -0.205 -0.817 -0.579 -0.537 ----- RESID 38 (Y): -1.179 -0.119 0.599 0.714 0.439 -0.244 RESID 39 (D): 0.444 0.187 0.438 -1.385 -0.631 0.447 RESID 40 (T): -3.205 0.119 -0.146 -1.187 -0.202 -0.376 RESID 41 (T): 2.295 0.190 0.783 0.832 0.562 0.563 RESID 42 (A): -0.047 0.096 1.546 0.253 1.582 -0.876 RESID 43 (A): 3.061 0.041 -1.044 -0.403 2.532 0.421 RESID 44 (F): 0.338 0.200 -1.782 -0.203 0.478 1.019 RESID 45 (H): 1.808 0.718 -0.301 -0.384 2.879 0.026 RESID 46 (G): -1.238 ----- -2.974 -0.148 ----- -0.098 RESID 47 (C): -3.917 -0.063 -1.296 -3.929 15.272 -0.187 RESID 48 (G): 0.041 ----- 1.605 1.427 ----- 0.214 RESID 49 (R): 5.422 0.149 -0.968 -0.917 -0.867 0.914 RESID 50 (I): -2.843 -0.155 0.187 1.061 -0.220 -0.791 RESID 51 (W): -0.303 0.255 ----- 0.196 -0.056 0.177 RESID 52 (P): ----- -0.120 0.648 1.268 -0.279 ----- RESID 53 (K): -0.500 -0.090 -0.923 0.389 1.622 0.325 RESID 54 (D): -0.685 -0.072 0.568 0.032 0.947 -0.724 RESID 55 (K): -0.461 -0.119 0.889 0.538 0.591 0.334 RESID 56 (R): 2.130 -0.069 0.821 0.591 0.358 0.753 RESID 57 (E): 0.428 -0.334 ----- 0.893 -0.943 0.442 RESID 58 (K): -2.233 -0.320 -0.805 0.188 -0.933 -0.451 RESID 59 (V): -1.660 -0.002 0.147 1.253 -0.173 0.116 RESID 60 (D): -5.580 -0.135 1.044 -0.225 1.731 -0.644 RESID 61 (R): -2.923 0.195 1.911 1.555 2.847 0.715 RESID 62 (C): -2.861 0.911 3.203 -4.037 11.745 0.183 RESID 63 (Y): -3.932 -0.165 -0.045 1.464 0.903 0.777 RESID 64 (I): 0.415 0.325 1.276 ----- 0.385 0.650 RESID 65 (C): -3.426 0.398 -0.819 -1.596 18.610 0.274 RESID 66 (N): -2.942 -0.045 -0.859 1.066 -1.894 0.619 RESID 67 (N): 1.406 -0.114 1.440 1.112 -0.879 -0.742 RESID 68 (E): -0.219 -0.234 -0.260 1.354 0.071 0.888 RESID 69 (K): -0.455 -0.514 -1.090 0.827 -1.456 0.117 RESID 70 (T): -0.786 0.011 0.839 -1.308 -0.481 0.094 RESID 71 (L): 2.493 0.050 -0.157 0.739 -0.469 0.070 RESID 72 (C): 1.287 0.641 -0.463 -2.191 19.400 -0.177 RESID 73 (T): -1.754 -0.021 -1.342 -0.066 1.388 0.397 RESID 74 (S): -1.988 0.005 -0.663 0.178 0.216 -0.245 RESID 75 (V): -1.671 -0.020 -1.497 -1.708 0.631 -0.452 DATA CS_STAT_INFO N RMS: 2.710 ppm Count: 69 Average Difference: 0.359 +/- 2.706 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 77 Average Difference: 0.010 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.188 ppm Count: 68 Average Difference: 0.054 +/- 1.195 ppm DATA CS_STAT_INFO CA RMS: 1.596 ppm Count: 71 Average Difference: 0.138 +/- 1.602 ppm DATA CS_STAT_INFO CB RMS: 5.281 ppm Count: 71 Average Difference: -1.587 +/- 5.073 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 69 Average Difference: -0.102 +/- 0.532 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.088 117.088 117.241 -0.153 RESID 2 (T): HA 4.647 4.647 4.609 0.038 RESID 2 (T): CA 60.100 60.100 60.578 -0.478 RESID 2 (T): CB 69.896 69.896 68.765 1.131 RESID 2 (T): H 8.589 8.589 7.947 0.642 RESID 3 (P): HA 4.491 4.491 4.639 -0.148 RESID 3 (P): C 176.612 176.612 175.087 1.525 RESID 3 (P): CA 63.242 63.242 62.789 0.452 RESID 3 (P): CB 32.265 32.265 32.536 -0.271 RESID 4 (S): N 115.809 115.809 115.202 0.607 RESID 4 (S): HA 4.462 4.462 4.540 -0.078 RESID 4 (S): C 174.858 174.858 174.608 0.250 RESID 4 (S): CA 58.094 58.094 57.260 0.835 RESID 4 (S): CB 64.309 64.309 65.705 -1.396 RESID 4 (S): H 8.221 8.221 7.950 0.271 RESID 5 (A): N 125.967 125.967 124.344 1.623 RESID 5 (A): HA 4.222 4.222 4.110 0.112 RESID 5 (A): C 178.703 178.703 178.493 0.210 RESID 5 (A): CA 53.717 53.717 54.729 -1.012 RESID 5 (A): CB 18.682 18.682 18.349 0.333 RESID 5 (A): H 8.586 8.586 8.738 -0.152 RESID 6 (D): N 118.445 118.445 117.130 1.315 RESID 6 (D): HA 4.389 4.389 4.452 -0.063 RESID 6 (D): C 177.831 177.831 178.520 -0.689 RESID 6 (D): CA 55.739 55.739 56.249 -0.510 RESID 6 (D): CB 40.830 40.830 40.577 0.253 RESID 6 (D): H 8.241 8.241 8.329 -0.088 RESID 7 (Q): N 117.860 117.860 117.628 0.232 RESID 7 (Q): HA 4.212 4.212 4.202 0.010 RESID 7 (Q): C 176.776 176.776 177.695 -0.919 RESID 7 (Q): CA 58.131 58.131 57.908 0.223 RESID 7 (Q): CB 29.842 29.842 29.260 0.582 RESID 7 (Q): H 8.210 8.210 8.220 -0.010 RESID 8 (V): N 108.579 108.579 110.153 -1.574 RESID 8 (V): HA 4.378 4.378 4.118 0.260 RESID 8 (V): C 174.825 174.825 175.426 -0.601 RESID 8 (V): CA 59.994 59.994 61.178 -1.184 RESID 8 (V): CB 30.694 30.694 30.953 -0.259 RESID 8 (V): H 7.275 7.275 7.027 0.248 RESID 9 (R): N 121.186 121.186 119.894 1.292 RESID 9 (R): HA 4.185 4.185 4.387 -0.202 RESID 9 (R): C 176.196 176.196 175.286 0.910 RESID 9 (R): CA 57.023 57.023 55.415 1.608 RESID 9 (R): CB 31.469 31.469 31.480 -0.011 RESID 9 (R): H 7.196 7.196 7.366 -0.170 RESID 10 (Y): N 119.087 119.087 113.624 5.463 RESID 10 (Y): HA 5.083 5.083 5.145 -0.062 RESID 10 (Y): C 173.055 173.055 173.812 -0.757 RESID 10 (Y): CA 54.637 54.637 55.850 -1.213 RESID 10 (Y): CB 41.175 41.175 40.831 0.344 RESID 10 (Y): H 7.599 7.599 7.828 -0.229 RESID 11 (N): N 118.812 118.812 118.550 0.262 RESID 11 (N): HA 4.760 4.760 4.721 0.039 RESID 11 (N): C 174.212 174.212 173.780 0.432 RESID 11 (N): CB 39.171 39.171 41.859 -2.688 RESID 11 (N): H 8.605 8.605 8.640 -0.035 RESID 12 (Y): N 130.156 130.156 121.800 8.356 RESID 12 (Y): HA 4.892 4.892 4.693 0.199 RESID 12 (Y): C 173.280 173.280 176.497 -3.217 RESID 12 (Y): CA 57.951 57.951 59.099 -1.149 RESID 12 (Y): CB 38.465 38.465 38.418 0.047 RESID 12 (Y): H 9.064 9.064 8.553 0.511 RESID 13 (T): N 122.015 122.015 115.961 6.054 RESID 13 (T): HA 4.554 4.554 4.694 -0.140 RESID 13 (T): C 172.136 172.136 172.689 -0.553 RESID 13 (T): CA 60.106 60.106 59.947 0.159 RESID 13 (T): CB 70.333 70.333 71.580 -1.247 RESID 13 (T): H 7.546 7.546 8.624 -1.078 RESID 14 (E): N 122.711 122.711 120.898 1.813 RESID 14 (E): HA 3.777 3.777 4.091 -0.314 RESID 14 (E): C 177.329 177.329 175.470 1.859 RESID 14 (E): CA 57.385 57.385 55.148 2.237 RESID 14 (E): CB 30.200 30.200 30.981 -0.781 RESID 14 (E): H 8.347 8.347 8.432 -0.085 RESID 15 (L): N 124.320 124.320 123.291 1.029 RESID 15 (L): HA 4.465 4.465 4.890 -0.425 RESID 15 (L): CA 53.561 53.561 51.395 2.166 RESID 15 (L): CB 40.371 40.371 44.113 -3.742 RESID 15 (L): H 9.075 9.075 8.575 0.500 RESID 16 (P): HA 4.256 4.256 4.374 -0.118 RESID 16 (P): C 176.513 176.513 176.521 -0.008 RESID 16 (P): CA 65.263 65.263 64.361 0.902 RESID 16 (P): CB 31.678 31.678 31.582 0.096 RESID 17 (N): N 112.004 112.004 114.561 -2.557 RESID 17 (N): HA 4.544 4.544 4.640 -0.096 RESID 17 (N): C 176.680 176.680 176.156 0.524 RESID 17 (N): CA 52.734 52.734 52.884 -0.150 RESID 17 (N): CB 37.357 37.357 38.398 -1.041 RESID 17 (N): H 7.424 7.424 8.054 -0.630 RESID 18 (G): N 108.662 108.662 109.674 -1.012 RESID 18 (G): C 174.170 174.170 174.192 -0.022 RESID 18 (G): CA 45.189 45.189 45.100 0.089 RESID 18 (G): H 8.209 8.209 7.836 0.373 RESID 19 (E): N 119.752 119.752 120.057 -0.305 RESID 19 (E): HA 4.478 4.478 4.533 -0.055 RESID 19 (E): C 176.133 176.133 175.918 0.215 RESID 19 (E): CA 55.160 55.160 54.892 0.268 RESID 19 (E): CB 31.300 31.300 30.501 0.799 RESID 19 (E): H 7.613 7.613 8.105 -0.492 RESID 20 (Y): N 120.277 120.277 118.505 1.772 RESID 20 (Y): HA 4.203 4.203 4.504 -0.301 RESID 20 (Y): C 176.660 176.660 175.800 0.860 RESID 20 (Y): CA 61.120 61.120 60.023 1.097 RESID 20 (Y): CB 39.115 39.115 40.412 -1.297 RESID 20 (Y): H 8.691 8.691 8.510 0.181 RESID 21 (C): N 115.649 115.649 113.246 2.403 RESID 21 (C): HA 4.441 4.441 4.582 -0.141 RESID 21 (C): C 171.918 171.918 172.972 -1.054 RESID 21 (C): CA 55.104 55.104 57.445 -2.341 RESID 21 (C): CB 41.783 41.783 28.760 13.023 RESID 21 (C): H 8.051 8.051 7.598 0.453 RESID 22 (Y): N 120.251 120.251 122.972 -2.721 RESID 22 (Y): HA 4.916 4.916 4.686 0.230 RESID 22 (Y): C 174.482 174.482 176.504 -2.022 RESID 22 (Y): CA 55.333 55.333 57.376 -2.043 RESID 22 (Y): CB 37.509 37.509 38.867 -1.359 RESID 22 (Y): H 9.515 9.515 8.445 1.070 RESID 23 (T): N 117.046 117.046 118.794 -1.748 RESID 23 (T): HA 3.577 3.577 3.992 -0.415 RESID 23 (T): CA 60.603 60.603 60.949 -0.346 RESID 23 (T): CB 66.902 66.902 67.966 -1.064 RESID 23 (T): H 8.049 8.049 8.626 -0.577 RESID 24 (P): HA 3.813 3.813 4.133 -0.320 RESID 24 (P): C 176.768 176.768 176.984 -0.216 RESID 24 (P): CA 65.026 65.026 63.218 1.808 RESID 24 (P): CB 31.597 31.597 32.284 -0.687 RESID 25 (R): N 112.632 112.632 112.985 -0.353 RESID 25 (R): HA 3.738 3.738 3.922 -0.184 RESID 25 (R): C 175.661 175.661 174.834 0.827 RESID 25 (R): CA 59.482 59.482 57.717 1.765 RESID 25 (R): CB 27.713 27.713 27.971 -0.258 RESID 25 (R): H 9.026 9.026 8.862 0.164 RESID 26 (R): N 122.605 122.605 119.227 3.378 RESID 26 (R): HA 4.271 4.271 4.485 -0.214 RESID 26 (R): C 176.575 176.575 175.078 1.497 RESID 26 (R): CA 56.864 56.864 53.702 3.162 RESID 26 (R): CB 30.409 30.409 33.280 -2.871 RESID 26 (R): H 8.351 8.351 7.582 0.769 RESID 27 (R): N 123.927 123.927 124.445 -0.518 RESID 27 (R): HA 4.779 4.779 4.051 0.728 RESID 27 (R): C 175.533 175.533 175.582 -0.049 RESID 27 (R): CB 30.596 30.596 29.727 0.869 RESID 27 (R): H 8.488 8.488 8.526 -0.038 RESID 28 (C): N 117.880 117.880 122.546 -4.666 RESID 28 (C): HA 5.280 5.280 4.706 0.574 RESID 28 (C): C 173.693 173.693 173.004 0.689 RESID 28 (C): CA 53.207 53.207 56.314 -3.107 RESID 28 (C): CB 48.562 48.562 31.172 17.390 RESID 28 (C): H 8.165 8.165 8.850 -0.685 RESID 29 (T): N 111.260 111.260 113.419 -2.159 RESID 29 (T): HA 4.510 4.510 4.536 -0.026 RESID 29 (T): C 174.605 174.605 174.408 0.197 RESID 29 (T): CA 61.935 61.935 62.608 -0.673 RESID 29 (T): CB 70.119 70.119 69.996 0.123 RESID 29 (T): H 9.863 9.863 8.439 1.424 RESID 30 (S): N 116.499 116.499 118.280 -1.781 RESID 30 (S): HA 4.621 4.621 4.735 -0.114 RESID 30 (S): C 174.756 174.756 174.410 0.346 RESID 30 (S): CA 56.770 56.770 56.507 0.263 RESID 30 (S): CB 65.163 65.163 65.346 -0.183 RESID 30 (S): H 7.842 7.842 8.319 -0.477 RESID 31 (A): N 126.961 126.961 129.116 -2.155 RESID 31 (A): HA 3.803 3.803 4.109 -0.306 RESID 31 (A): C 178.519 178.519 178.036 0.483 RESID 31 (A): CA 55.677 55.677 54.540 1.137 RESID 31 (A): CB 17.686 17.686 18.428 -0.742 RESID 31 (A): H 9.143 9.143 8.944 0.199 RESID 32 (D): N 114.156 114.156 116.114 -1.958 RESID 32 (D): HA 4.434 4.434 4.481 -0.047 RESID 32 (D): C 178.382 178.382 177.507 0.875 RESID 32 (D): CA 56.149 56.149 56.374 -0.225 RESID 32 (D): CB 40.100 40.100 40.794 -0.694 RESID 32 (D): H 8.090 8.090 8.562 -0.472 RESID 33 (Q): N 116.824 116.824 117.144 -0.320 RESID 33 (Q): HA 3.863 3.863 4.200 -0.337 RESID 33 (Q): C 176.437 176.437 176.799 -0.362 RESID 33 (Q): CA 57.098 57.098 57.396 -0.298 RESID 33 (Q): CB 29.902 29.902 29.605 0.297 RESID 33 (Q): H 7.325 7.325 7.697 -0.372 RESID 34 (C): N 116.791 116.791 120.226 -3.435 RESID 34 (C): HA 4.988 4.988 4.221 0.767 RESID 34 (C): C 174.705 174.705 175.571 -0.866 RESID 34 (C): CA 54.699 54.699 59.344 -4.646 RESID 34 (C): CB 37.952 37.952 25.953 11.999 RESID 34 (C): H 7.392 7.392 7.518 -0.126 RESID 35 (C): N 120.838 120.838 128.957 -8.119 RESID 35 (C): HA 4.500 4.500 4.140 0.360 RESID 35 (C): C 172.770 172.770 174.899 -2.129 RESID 35 (C): CA 55.169 55.169 60.997 -5.828 RESID 35 (C): CB 40.170 40.170 27.258 12.912 RESID 35 (C): H 9.263 9.263 8.233 1.030 RESID 36 (R): N 120.291 120.291 128.185 -7.894 RESID 36 (R): HA 3.977 3.977 4.509 -0.532 RESID 36 (R): CA 53.859 53.859 54.661 -0.802 RESID 36 (R): CB 29.409 29.409 29.937 -0.528 RESID 36 (R): H 9.008 9.008 8.605 0.403 RESID 37 (P): HA 4.620 4.620 4.837 -0.217 RESID 37 (P): C 175.468 175.468 176.322 -0.854 RESID 37 (P): CA 61.922 61.922 62.443 -0.521 RESID 37 (P): CB 32.245 32.245 32.830 -0.585 RESID 38 (Y): N 120.939 120.939 120.937 0.002 RESID 38 (Y): HA 4.019 4.019 4.143 -0.124 RESID 38 (Y): C 175.921 175.921 175.252 0.669 RESID 38 (Y): CA 60.973 60.973 60.885 0.088 RESID 38 (Y): CB 39.274 39.274 38.998 0.276 RESID 38 (Y): H 8.008 8.008 7.922 0.086 RESID 39 (D): N 116.741 116.741 116.101 0.640 RESID 39 (D): HA 4.886 4.886 4.959 -0.073 RESID 39 (D): C 176.845 176.845 176.788 0.057 RESID 39 (D): CA 51.757 51.757 53.875 -2.118 RESID 39 (D): CB 40.339 40.339 42.566 -2.227 RESID 39 (D): H 8.488 8.488 7.993 0.495 RESID 40 (T): N 113.915 113.915 117.248 -3.333 RESID 40 (T): HA 4.350 4.350 4.395 -0.045 RESID 40 (T): C 176.048 176.048 176.539 -0.491 RESID 40 (T): CA 63.336 63.336 64.903 -1.567 RESID 40 (T): CB 68.620 68.620 68.667 -0.047 RESID 40 (T): H 8.244 8.244 8.728 -0.484 RESID 41 (T): N 113.431 113.431 115.635 -2.204 RESID 41 (T): HA 4.506 4.506 4.328 0.178 RESID 41 (T): C 175.519 175.519 174.353 1.166 RESID 41 (T): CA 63.401 63.401 63.406 -0.005 RESID 41 (T): CB 69.298 69.298 68.552 0.746 RESID 41 (T): H 8.547 8.547 8.068 0.479 RESID 42 (A): N 122.783 122.783 122.910 -0.127 RESID 42 (A): HA 4.671 4.671 4.653 0.018 RESID 42 (A): C 176.849 176.849 175.334 1.515 RESID 42 (A): CA 51.909 51.909 51.728 0.180 RESID 42 (A): CB 21.954 21.954 20.734 1.220 RESID 42 (A): H 7.218 7.218 7.937 -0.719 RESID 43 (A): N 123.174 123.174 120.324 2.850 RESID 43 (A): HA 4.883 4.883 4.730 0.153 RESID 43 (A): C 173.998 173.998 174.891 -0.893 RESID 43 (A): CA 51.764 51.764 52.299 -0.535 RESID 43 (A): CB 23.357 23.357 20.579 2.777 RESID 43 (A): H 7.744 7.744 7.331 0.413 RESID 44 (F): N 114.138 114.138 113.733 0.405 RESID 44 (F): HA 5.230 5.230 5.069 0.161 RESID 44 (F): C 171.217 171.217 173.051 -1.834 RESID 44 (F): CA 56.190 56.190 56.349 -0.159 RESID 44 (F): CB 42.248 42.248 41.442 0.806 RESID 44 (F): H 9.001 9.001 7.733 1.268 RESID 45 (H): N 117.879 117.879 115.460 2.419 RESID 45 (H): HA 5.535 5.535 5.096 0.439 RESID 45 (H): C 173.904 173.904 174.164 -0.260 RESID 45 (H): CA 53.226 53.226 54.006 -0.780 RESID 45 (H): CB 35.631 35.631 33.130 2.502 RESID 45 (H): H 8.221 8.221 8.284 -0.063 RESID 46 (G): N 104.953 104.953 105.729 -0.776 RESID 46 (G): C 168.387 168.387 171.036 -2.649 RESID 46 (G): CA 44.804 44.804 45.180 -0.376 RESID 46 (G): H 7.605 7.605 7.799 -0.194 RESID 47 (C): N 117.423 117.423 121.664 -4.241 RESID 47 (C): HA 5.086 5.086 5.247 -0.161 RESID 47 (C): C 174.451 174.451 175.563 -1.112 RESID 47 (C): CA 54.199 54.199 58.090 -3.891 RESID 47 (C): CB 42.627 42.627 27.727 14.900 RESID 47 (C): H 8.417 8.417 8.538 -0.121 RESID 48 (G): N 113.477 113.477 114.148 -0.671 RESID 48 (G): C 173.222 173.222 171.891 1.331 RESID 48 (G): CA 46.863 46.863 45.350 1.513 RESID 48 (G): H 9.179 9.179 9.210 -0.031 RESID 49 (R): N 124.846 124.846 119.778 5.068 RESID 49 (R): HA 4.885 4.885 4.639 0.246 RESID 49 (R): C 174.582 174.582 175.680 -1.098 RESID 49 (R): CA 54.256 54.256 55.451 -1.195 RESID 49 (R): CB 30.440 30.440 31.199 -0.759 RESID 49 (R): H 9.122 9.122 8.458 0.664 RESID 50 (I): N 115.179 115.179 118.043 -2.864 RESID 50 (I): HA 3.931 3.931 4.140 -0.209 RESID 50 (I): C 175.396 175.396 174.330 1.066 RESID 50 (I): CA 62.264 62.264 60.405 1.859 RESID 50 (I): CB 38.319 38.319 38.172 0.147 RESID 50 (I): H 7.717 7.717 8.571 -0.854 RESID 51 (W): N 120.956 120.956 120.967 -0.011 RESID 51 (W): HA 5.373 5.373 5.092 0.281 RESID 51 (W): CA 53.819 53.819 54.715 -0.896 RESID 51 (W): CB 30.432 30.432 31.429 -0.997 RESID 51 (W): H 7.593 7.593 7.458 0.135 RESID 52 (P): HA 4.187 4.187 4.323 -0.136 RESID 52 (P): C 178.771 178.771 178.348 0.423 RESID 52 (P): CA 66.379 66.379 65.139 1.240 RESID 52 (P): CB 32.088 32.088 32.563 -0.475 RESID 53 (K): N 117.078 117.078 118.797 -1.719 RESID 53 (K): HA 3.973 3.973 4.065 -0.092 RESID 53 (K): C 177.324 177.324 178.096 -0.772 RESID 53 (K): CA 59.885 59.885 59.705 0.180 RESID 53 (K): CB 33.461 33.461 32.192 1.269 RESID 53 (K): H 8.716 8.716 8.534 0.182 RESID 54 (D): N 117.718 117.718 117.414 0.304 RESID 54 (D): HA 4.505 4.505 4.624 -0.119 RESID 54 (D): C 178.760 178.760 177.963 0.797 RESID 54 (D): CA 56.871 56.871 56.120 0.751 RESID 54 (D): CB 41.683 41.683 40.329 1.354 RESID 54 (D): H 7.118 7.118 8.417 -1.299 RESID 55 (K): N 118.047 118.047 121.191 -3.144 RESID 55 (K): HA 3.979 3.979 3.948 0.031 RESID 55 (K): C 179.406 179.406 179.187 0.219 RESID 55 (K): CA 59.239 59.239 59.523 -0.284 RESID 55 (K): CB 32.767 32.767 32.508 0.259 RESID 55 (K): H 7.707 7.707 7.731 -0.024 RESID 56 (R): N 119.454 119.454 118.415 1.039 RESID 56 (R): HA 4.118 4.118 4.158 -0.040 RESID 56 (R): C 178.202 178.202 177.582 0.620 RESID 56 (R): CA 58.893 58.893 58.750 0.143 RESID 56 (R): CB 30.577 30.577 29.585 0.992 RESID 56 (R): H 8.357 8.357 8.046 0.311 RESID 57 (E): N 116.713 116.713 118.151 -1.438 RESID 57 (E): HA 4.092 4.092 4.334 -0.242 RESID 57 (E): CA 57.218 57.218 56.348 0.870 RESID 57 (E): CB 29.878 29.878 30.306 -0.428 RESID 57 (E): H 8.115 8.115 7.522 0.593 RESID 58 (K): N 115.386 115.386 117.247 -1.861 RESID 58 (K): HA 3.668 3.668 3.951 -0.283 RESID 58 (K): C 174.596 174.596 174.802 -0.206 RESID 58 (K): CA 57.062 57.062 57.123 -0.061 RESID 58 (K): CB 29.015 29.015 30.128 -1.113 RESID 58 (K): H 7.752 7.752 7.928 -0.176 RESID 59 (V): N 117.088 117.088 119.448 -2.360 RESID 59 (V): HA 4.278 4.278 4.272 0.006 RESID 59 (V): C 173.825 173.825 173.948 -0.123 RESID 59 (V): CA 60.867 60.867 59.739 1.128 RESID 59 (V): CB 35.120 35.120 34.249 0.871 RESID 59 (V): H 7.468 7.468 7.452 0.016 RESID 60 (D): N 124.265 124.265 129.818 -5.553 RESID 60 (D): HA 4.510 4.510 4.734 -0.224 RESID 60 (D): C 176.358 176.358 175.152 1.206 RESID 60 (D): CA 54.875 54.875 54.353 0.522 RESID 60 (D): CB 42.428 42.428 40.919 1.510 RESID 60 (D): H 7.998 7.998 8.571 -0.573 RESID 61 (R): N 120.787 120.787 123.549 -2.762 RESID 61 (R): HA 5.348 5.348 5.189 0.159 RESID 61 (R): C 177.503 177.503 175.718 1.785 RESID 61 (R): CA 55.161 55.161 53.934 1.226 RESID 61 (R): CB 36.924 36.924 34.172 2.752 RESID 61 (R): H 9.166 9.166 8.352 0.814 RESID 62 (C): N 120.884 120.884 121.936 -1.052 RESID 62 (C): HA 5.537 5.537 4.576 0.961 RESID 62 (C): C 177.442 177.442 174.349 3.093 RESID 62 (C): CA 55.070 55.070 59.439 -4.369 RESID 62 (C): CB 38.199 38.199 26.354 11.845 RESID 62 (C): H 8.813 8.813 8.677 0.136 RESID 63 (Y): N 122.099 122.099 126.018 -3.919 RESID 63 (Y): HA 4.991 4.991 5.153 -0.162 RESID 63 (Y): C 173.066 173.066 173.156 -0.090 RESID 63 (Y): CA 56.849 56.849 55.497 1.352 RESID 63 (Y): CB 42.027 42.027 41.032 0.995 RESID 63 (Y): H 9.065 9.065 8.374 0.691 RESID 64 (I): N 119.909 119.909 120.261 -0.352 RESID 64 (I): HA 4.835 4.835 4.491 0.344 RESID 64 (I): C 175.853 175.853 174.670 1.183 RESID 64 (I): CB 41.912 41.912 41.474 0.438 RESID 64 (I): H 8.471 8.471 7.877 0.594 RESID 65 (C): N 121.445 121.445 124.889 -3.444 RESID 65 (C): HA 5.627 5.627 5.126 0.501 RESID 65 (C): C 173.189 173.189 174.025 -0.836 RESID 65 (C): CA 55.479 55.479 57.093 -1.613 RESID 65 (C): CB 49.868 49.868 31.270 18.599 RESID 65 (C): H 8.227 8.227 8.216 0.011 RESID 66 (N): N 116.965 116.965 120.099 -3.134 RESID 66 (N): HA 4.867 4.867 4.852 0.015 RESID 66 (N): C 176.131 176.131 177.202 -1.071 RESID 66 (N): CA 52.671 52.671 51.835 0.836 RESID 66 (N): CB 37.047 37.047 39.120 -2.073 RESID 66 (N): H 8.851 8.851 8.199 0.652 RESID 67 (N): N 120.024 120.024 118.077 1.947 RESID 67 (N): HA 4.628 4.628 4.613 0.015 RESID 67 (N): C 177.594 177.594 175.931 1.663 RESID 67 (N): CA 56.696 56.696 55.976 0.720 RESID 67 (N): CB 37.563 37.563 38.497 -0.934 RESID 67 (N): H 8.034 8.034 8.828 -0.794 RESID 68 (E): N 116.745 116.745 118.044 -1.299 RESID 68 (E): HA 4.133 4.133 4.303 -0.170 RESID 68 (E): C 175.401 175.401 176.063 -0.662 RESID 68 (E): CA 57.911 57.911 56.442 1.469 RESID 68 (E): CB 29.601 29.601 29.458 0.143 RESID 68 (E): H 9.147 9.147 8.371 0.776 RESID 69 (K): N 116.160 116.160 116.434 -0.274 RESID 69 (K): HA 3.672 3.672 4.229 -0.557 RESID 69 (K): C 175.378 175.378 176.409 -1.031 RESID 69 (K): CA 58.499 58.499 57.648 0.851 RESID 69 (K): CB 28.959 28.959 30.562 -1.603 RESID 69 (K): H 8.460 8.460 8.316 0.144 RESID 70 (T): N 108.541 108.541 109.722 -1.181 RESID 70 (T): HA 4.359 4.359 4.352 0.007 RESID 70 (T): C 175.227 175.227 174.449 0.778 RESID 70 (T): CA 61.566 61.566 62.658 -1.092 RESID 70 (T): CB 70.002 70.002 70.128 -0.126 RESID 70 (T): H 8.603 8.603 8.423 0.180 RESID 71 (L): N 125.002 125.002 122.085 2.917 RESID 71 (L): HA 4.709 4.709 4.694 0.015 RESID 71 (L): C 174.270 174.270 174.575 -0.305 RESID 71 (L): CA 55.425 55.425 54.543 0.882 RESID 71 (L): CB 44.679 44.679 45.189 -0.510 RESID 71 (L): H 7.928 7.928 7.901 0.027 RESID 72 (C): N 122.098 122.098 120.400 1.698 RESID 72 (C): HA 5.864 5.864 5.197 0.667 RESID 72 (C): C 174.001 174.001 174.440 -0.439 RESID 72 (C): CA 55.301 55.301 57.542 -2.241 RESID 72 (C): CB 51.331 51.331 32.074 19.257 RESID 72 (C): H 8.595 8.595 8.722 -0.127 RESID 73 (T): N 113.928 113.928 115.640 -1.712 RESID 73 (T): HA 4.224 4.224 4.275 -0.051 RESID 73 (T): C 173.785 173.785 174.915 -1.130 RESID 73 (T): CA 63.047 63.047 63.291 -0.244 RESID 73 (T): CB 70.775 70.775 69.570 1.205 RESID 73 (T): H 8.975 8.975 8.645 0.330 RESID 74 (S): N 116.660 116.660 118.282 -1.622 RESID 74 (S): HA 4.353 4.353 4.244 0.109 RESID 74 (S): C 175.264 175.264 176.042 -0.778 RESID 74 (S): CA 58.287 58.287 57.905 0.382 RESID 74 (S): CB 64.606 64.606 64.569 0.037 RESID 74 (S): H 8.285 8.285 8.472 -0.187 RESID 75 (V): N 121.894 121.894 124.299 -2.405 RESID 75 (V): HA 3.700 3.700 3.259 0.441 RESID 75 (V): C 174.200 174.200 175.387 -1.187 RESID 75 (V): CA 62.391 62.391 63.831 -1.440 RESID 75 (V): CB 32.342 32.342 31.614 0.728 RESID 75 (V): H 7.632 7.632 8.010 -0.378 N HA C CA CB H RESID 3 (P): ----- -0.148 1.525 0.452 -0.271 ----- RESID 4 (S): 0.607 -0.078 0.250 0.835 -1.396 0.271 RESID 5 (A): 1.623 0.112 0.210 -1.012 0.333 -0.152 RESID 6 (D): 1.315 -0.063 -0.689 -0.510 0.253 -0.088 RESID 7 (Q): 0.232 0.010 -0.919 0.223 0.582 -0.010 RESID 8 (V): -1.574 0.260 -0.601 -1.184 -0.259 0.248 RESID 9 (R): 1.292 -0.202 0.910 1.608 -0.011 -0.170 RESID 10 (Y): 5.463 -0.062 -0.757 -1.213 0.344 -0.229 RESID 11 (N): 0.262 0.039 0.432 ----- -2.688 -0.035 RESID 12 (Y): 8.356 0.199 -3.217 -1.149 0.047 0.511 RESID 13 (T): 6.054 -0.140 -0.553 0.159 -1.247 -1.078 RESID 14 (E): 1.813 -0.314 1.859 2.237 -0.781 -0.085 RESID 15 (L): 1.029 -0.425 ----- 2.166 -3.742 0.500 RESID 16 (P): ----- -0.118 -0.008 0.902 0.096 ----- RESID 17 (N): -2.557 -0.096 0.524 -0.150 -1.041 -0.630 RESID 18 (G): -1.012 ----- -0.022 0.089 ----- 0.373 RESID 19 (E): -0.305 -0.055 0.215 0.268 0.799 -0.492 RESID 20 (Y): 1.772 -0.301 0.860 1.097 -1.297 0.181 RESID 21 (C): 2.403 -0.141 -1.054 -2.341 13.023 0.453 RESID 22 (Y): -2.721 0.230 -2.022 -2.043 -1.359 1.070 RESID 23 (T): -1.748 -0.415 ----- -0.346 -1.064 -0.577 RESID 24 (P): ----- -0.320 -0.216 1.808 -0.687 ----- RESID 25 (R): -0.353 -0.184 0.827 1.765 -0.258 0.164 RESID 26 (R): 3.378 -0.214 1.497 3.162 -2.871 0.769 RESID 27 (R): -0.518 0.728 -0.049 ----- 0.869 -0.038 RESID 28 (C): -4.666 0.574 0.689 -3.107 17.390 -0.685 RESID 29 (T): -2.159 -0.026 0.197 -0.673 0.123 1.424 RESID 30 (S): -1.781 -0.114 0.346 0.263 -0.183 -0.477 RESID 31 (A): -2.155 -0.306 0.483 1.137 -0.742 0.199 RESID 32 (D): -1.958 -0.047 0.875 -0.225 -0.694 -0.472 RESID 33 (Q): -0.320 -0.337 -0.362 -0.298 0.297 -0.372 RESID 34 (C): -3.435 0.767 -0.866 -4.646 11.999 -0.126 RESID 35 (C): -8.119 0.360 -2.129 -5.828 12.912 1.030 RESID 36 (R): -7.894 -0.532 ----- -0.802 -0.528 0.403 RESID 37 (P): ----- -0.217 -0.854 -0.521 -0.585 ----- RESID 38 (Y): 0.002 -0.124 0.669 0.088 0.276 0.086 RESID 39 (D): 0.640 -0.073 0.057 -2.118 -2.227 0.495 RESID 40 (T): -3.333 -0.045 -0.491 -1.567 -0.047 -0.484 RESID 41 (T): -2.204 0.178 1.166 -0.005 0.746 0.479 RESID 42 (A): -0.127 0.018 1.515 0.180 1.220 -0.719 RESID 43 (A): 2.850 0.153 -0.893 -0.535 2.777 0.413 RESID 44 (F): 0.405 0.161 -1.834 -0.159 0.806 1.268 RESID 45 (H): 2.419 0.439 -0.260 -0.780 2.502 -0.063 RESID 46 (G): -0.776 ----- -2.649 -0.376 ----- -0.194 RESID 47 (C): -4.241 -0.161 -1.112 -3.891 14.900 -0.121 RESID 48 (G): -0.671 ----- 1.331 1.513 ----- -0.031 RESID 49 (R): 5.068 0.246 -1.098 -1.195 -0.759 0.664 RESID 50 (I): -2.864 -0.209 1.066 1.859 0.147 -0.854 RESID 51 (W): -0.011 0.281 ----- -0.896 -0.997 0.135 RESID 52 (P): ----- -0.136 0.423 1.240 -0.475 ----- RESID 53 (K): -1.719 -0.092 -0.772 0.180 1.269 0.182 RESID 54 (D): 0.304 -0.119 0.797 0.751 1.354 -1.299 RESID 55 (K): -3.144 0.031 0.219 -0.284 0.259 -0.024 RESID 56 (R): 1.039 -0.040 0.620 0.143 0.992 0.311 RESID 57 (E): -1.438 -0.242 ----- 0.870 -0.428 0.593 RESID 58 (K): -1.861 -0.283 -0.206 -0.061 -1.113 -0.176 RESID 59 (V): -2.360 0.006 -0.123 1.128 0.871 0.016 RESID 60 (D): -5.553 -0.224 1.206 0.522 1.510 -0.573 RESID 61 (R): -2.762 0.159 1.785 1.226 2.752 0.814 RESID 62 (C): -1.052 0.961 3.093 -4.369 11.845 0.136 RESID 63 (Y): -3.919 -0.162 -0.090 1.352 0.995 0.691 RESID 64 (I): -0.352 0.344 1.183 ----- 0.438 0.594 RESID 65 (C): -3.444 0.501 -0.836 -1.613 18.599 0.011 RESID 66 (N): -3.134 0.015 -1.071 0.836 -2.073 0.652 RESID 67 (N): 1.947 0.015 1.663 0.720 -0.934 -0.794 RESID 68 (E): -1.299 -0.170 -0.662 1.469 0.143 0.776 RESID 69 (K): -0.274 -0.557 -1.031 0.851 -1.603 0.144 RESID 70 (T): -1.181 0.007 0.778 -1.092 -0.126 0.180 RESID 71 (L): 2.917 0.015 -0.305 0.882 -0.510 0.027 RESID 72 (C): 1.698 0.667 -0.439 -2.241 19.257 -0.127 RESID 73 (T): -1.712 -0.051 -1.130 -0.244 1.205 0.330 RESID 74 (S): -1.622 0.109 -0.778 0.382 0.037 -0.187 RESID 75 (V): -2.405 0.441 -1.187 -1.440 0.728 -0.378 DATA CS_STAT_INFO N RMS: 2.904 ppm Count: 69 Average Difference: 0.609 +/- 2.860 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 77 Average Difference: -0.007 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 1.122 ppm Count: 68 Average Difference: 0.030 +/- 1.130 ppm DATA CS_STAT_INFO CA RMS: 1.633 ppm Count: 71 Average Difference: 0.212 +/- 1.631 ppm DATA CS_STAT_INFO CB RMS: 5.252 ppm Count: 71 Average Difference: -1.589 +/- 5.041 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 69 Average Difference: -0.080 +/- 0.538 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.088 117.088 115.560 1.528 RESID 2 (T): HA 4.647 4.647 4.874 -0.227 RESID 2 (T): CA 60.100 60.100 59.536 0.564 RESID 2 (T): CB 69.896 69.896 69.709 0.187 RESID 2 (T): H 8.589 8.589 7.726 0.863 RESID 3 (P): HA 4.491 4.491 4.715 -0.224 RESID 3 (P): C 176.612 176.612 174.979 1.633 RESID 3 (P): CA 63.242 63.242 62.515 0.727 RESID 3 (P): CB 32.265 32.265 32.998 -0.733 RESID 4 (S): N 115.809 115.809 113.678 2.131 RESID 4 (S): HA 4.462 4.462 4.559 -0.097 RESID 4 (S): C 174.858 174.858 174.352 0.506 RESID 4 (S): CA 58.094 58.094 56.737 1.357 RESID 4 (S): CB 64.309 64.309 66.197 -1.888 RESID 4 (S): H 8.221 8.221 7.954 0.267 RESID 5 (A): N 125.967 125.967 123.645 2.322 RESID 5 (A): HA 4.222 4.222 4.096 0.126 RESID 5 (A): C 178.703 178.703 177.896 0.807 RESID 5 (A): CA 53.717 53.717 54.656 -0.939 RESID 5 (A): CB 18.682 18.682 18.071 0.611 RESID 5 (A): H 8.586 8.586 8.812 -0.226 RESID 6 (D): N 118.445 118.445 115.594 2.851 RESID 6 (D): HA 4.389 4.389 4.453 -0.064 RESID 6 (D): C 177.831 177.831 178.906 -1.075 RESID 6 (D): CA 55.739 55.739 56.175 -0.436 RESID 6 (D): CB 40.830 40.830 40.751 0.079 RESID 6 (D): H 8.241 8.241 8.126 0.115 RESID 7 (Q): N 117.860 117.860 117.417 0.443 RESID 7 (Q): HA 4.212 4.212 4.147 0.065 RESID 7 (Q): C 176.776 176.776 176.895 -0.119 RESID 7 (Q): CA 58.131 58.131 58.098 0.033 RESID 7 (Q): CB 29.842 29.842 29.287 0.555 RESID 7 (Q): H 8.210 8.210 8.051 0.159 RESID 8 (V): N 108.579 108.579 109.922 -1.343 RESID 8 (V): HA 4.378 4.378 4.213 0.165 RESID 8 (V): C 174.825 174.825 175.702 -0.877 RESID 8 (V): CA 59.994 59.994 61.392 -1.398 RESID 8 (V): CB 30.694 30.694 30.809 -0.115 RESID 8 (V): H 7.275 7.275 7.077 0.198 RESID 9 (R): N 121.186 121.186 120.487 0.699 RESID 9 (R): HA 4.185 4.185 4.397 -0.212 RESID 9 (R): C 176.196 176.196 175.239 0.957 RESID 9 (R): CA 57.023 57.023 55.566 1.457 RESID 9 (R): CB 31.469 31.469 31.632 -0.163 RESID 9 (R): H 7.196 7.196 7.348 -0.152 RESID 10 (Y): N 119.087 119.087 115.646 3.441 RESID 10 (Y): HA 5.083 5.083 5.228 -0.145 RESID 10 (Y): C 173.055 173.055 173.465 -0.410 RESID 10 (Y): CA 54.637 54.637 55.561 -0.924 RESID 10 (Y): CB 41.175 41.175 42.167 -0.992 RESID 10 (Y): H 7.599 7.599 8.025 -0.426 RESID 11 (N): N 118.812 118.812 118.443 0.369 RESID 11 (N): HA 4.760 4.760 4.583 0.177 RESID 11 (N): C 174.212 174.212 173.959 0.253 RESID 11 (N): CB 39.171 39.171 40.678 -1.506 RESID 11 (N): H 8.605 8.605 8.810 -0.205 RESID 12 (Y): N 130.156 130.156 121.813 8.343 RESID 12 (Y): HA 4.892 4.892 4.688 0.204 RESID 12 (Y): C 173.280 173.280 176.364 -3.084 RESID 12 (Y): CA 57.951 57.951 58.809 -0.858 RESID 12 (Y): CB 38.465 38.465 38.310 0.155 RESID 12 (Y): H 9.064 9.064 8.502 0.562 RESID 13 (T): N 122.015 122.015 117.244 4.771 RESID 13 (T): HA 4.554 4.554 4.660 -0.106 RESID 13 (T): C 172.136 172.136 173.119 -0.983 RESID 13 (T): CA 60.106 60.106 59.774 0.332 RESID 13 (T): CB 70.333 70.333 71.661 -1.328 RESID 13 (T): H 7.546 7.546 8.578 -1.032 RESID 14 (E): N 122.711 122.711 119.753 2.958 RESID 14 (E): HA 3.777 3.777 4.133 -0.356 RESID 14 (E): C 177.329 177.329 175.254 2.075 RESID 14 (E): CA 57.385 57.385 55.629 1.756 RESID 14 (E): CB 30.200 30.200 31.386 -1.186 RESID 14 (E): H 8.347 8.347 8.373 -0.026 RESID 15 (L): N 124.320 124.320 121.188 3.132 RESID 15 (L): HA 4.465 4.465 4.826 -0.361 RESID 15 (L): CA 53.561 53.561 51.624 1.937 RESID 15 (L): CB 40.371 40.371 43.335 -2.964 RESID 15 (L): H 9.075 9.075 8.683 0.392 RESID 16 (P): HA 4.256 4.256 4.367 -0.111 RESID 16 (P): C 176.513 176.513 176.504 0.009 RESID 16 (P): CA 65.263 65.263 64.387 0.876 RESID 16 (P): CB 31.678 31.678 31.594 0.084 RESID 17 (N): N 112.004 112.004 114.500 -2.496 RESID 17 (N): HA 4.544 4.544 4.638 -0.094 RESID 17 (N): C 176.680 176.680 176.139 0.541 RESID 17 (N): CA 52.734 52.734 52.892 -0.158 RESID 17 (N): CB 37.357 37.357 38.424 -1.067 RESID 17 (N): H 7.424 7.424 8.051 -0.627 RESID 18 (G): N 108.662 108.662 109.658 -0.996 RESID 18 (G): C 174.170 174.170 174.222 -0.052 RESID 18 (G): CA 45.189 45.189 45.074 0.115 RESID 18 (G): H 8.209 8.209 7.835 0.374 RESID 19 (E): N 119.752 119.752 120.095 -0.343 RESID 19 (E): HA 4.478 4.478 4.543 -0.065 RESID 19 (E): C 176.133 176.133 175.945 0.188 RESID 19 (E): CA 55.160 55.160 54.985 0.175 RESID 19 (E): CB 31.300 31.300 30.519 0.781 RESID 19 (E): H 7.613 7.613 8.109 -0.496 RESID 20 (Y): N 120.277 120.277 117.732 2.545 RESID 20 (Y): HA 4.203 4.203 4.508 -0.305 RESID 20 (Y): C 176.660 176.660 175.031 1.629 RESID 20 (Y): CA 61.120 61.120 60.629 0.491 RESID 20 (Y): CB 39.115 39.115 40.702 -1.587 RESID 20 (Y): H 8.691 8.691 8.659 0.032 RESID 21 (C): N 115.649 115.649 112.134 3.515 RESID 21 (C): HA 4.441 4.441 4.677 -0.236 RESID 21 (C): C 171.918 171.918 172.928 -1.010 RESID 21 (C): CA 55.104 55.104 56.586 -1.482 RESID 21 (C): CB 41.783 41.783 29.849 11.934 RESID 21 (C): H 8.051 8.051 7.521 0.530 RESID 22 (Y): N 120.251 120.251 122.388 -2.137 RESID 22 (Y): HA 4.916 4.916 4.692 0.224 RESID 22 (Y): C 174.482 174.482 176.640 -2.158 RESID 22 (Y): CA 55.333 55.333 57.010 -1.677 RESID 22 (Y): CB 37.509 37.509 38.645 -1.136 RESID 22 (Y): H 9.515 9.515 8.718 0.797 RESID 23 (T): N 117.046 117.046 118.400 -1.354 RESID 23 (T): HA 3.577 3.577 4.001 -0.424 RESID 23 (T): CA 60.603 60.603 61.540 -0.937 RESID 23 (T): CB 66.902 66.902 68.053 -1.151 RESID 23 (T): H 8.049 8.049 8.650 -0.601 RESID 24 (P): HA 3.813 3.813 4.257 -0.444 RESID 24 (P): C 176.768 176.768 177.082 -0.314 RESID 24 (P): CA 65.026 65.026 63.171 1.855 RESID 24 (P): CB 31.597 31.597 32.245 -0.647 RESID 25 (R): N 112.632 112.632 112.616 0.016 RESID 25 (R): HA 3.738 3.738 3.903 -0.165 RESID 25 (R): C 175.661 175.661 174.850 0.811 RESID 25 (R): CA 59.482 59.482 57.764 1.718 RESID 25 (R): CB 27.713 27.713 28.031 -0.318 RESID 25 (R): H 9.026 9.026 8.857 0.169 RESID 26 (R): N 122.605 122.605 119.241 3.364 RESID 26 (R): HA 4.271 4.271 4.479 -0.208 RESID 26 (R): C 176.575 176.575 175.004 1.571 RESID 26 (R): CA 56.864 56.864 53.891 2.973 RESID 26 (R): CB 30.409 30.409 33.371 -2.962 RESID 26 (R): H 8.351 8.351 7.590 0.761 RESID 27 (R): N 123.927 123.927 124.892 -0.965 RESID 27 (R): HA 4.779 4.779 4.327 0.452 RESID 27 (R): C 175.533 175.533 175.711 -0.178 RESID 27 (R): CB 30.596 30.596 29.589 1.007 RESID 27 (R): H 8.488 8.488 8.503 -0.015 RESID 28 (C): N 117.880 117.880 123.700 -5.820 RESID 28 (C): HA 5.280 5.280 4.788 0.492 RESID 28 (C): C 173.693 173.693 173.088 0.605 RESID 28 (C): CA 53.207 53.207 56.623 -3.417 RESID 28 (C): CB 48.562 48.562 30.922 17.640 RESID 28 (C): H 8.165 8.165 9.016 -0.851 RESID 29 (T): N 111.260 111.260 112.752 -1.492 RESID 29 (T): HA 4.510 4.510 4.417 0.093 RESID 29 (T): C 174.605 174.605 174.306 0.299 RESID 29 (T): CA 61.935 61.935 62.538 -0.603 RESID 29 (T): CB 70.119 70.119 69.410 0.709 RESID 29 (T): H 9.863 9.863 8.479 1.384 RESID 30 (S): N 116.499 116.499 117.381 -0.882 RESID 30 (S): HA 4.621 4.621 4.736 -0.115 RESID 30 (S): C 174.756 174.756 173.855 0.901 RESID 30 (S): CA 56.770 56.770 56.470 0.300 RESID 30 (S): CB 65.163 65.163 66.255 -1.092 RESID 30 (S): H 7.842 7.842 8.164 -0.322 RESID 31 (A): N 126.961 126.961 127.612 -0.651 RESID 31 (A): HA 3.803 3.803 4.176 -0.373 RESID 31 (A): C 178.519 178.519 178.194 0.325 RESID 31 (A): CA 55.677 55.677 54.322 1.355 RESID 31 (A): CB 17.686 17.686 18.565 -0.879 RESID 31 (A): H 9.143 9.143 8.848 0.295 RESID 32 (D): N 114.156 114.156 116.767 -2.611 RESID 32 (D): HA 4.434 4.434 4.391 0.043 RESID 32 (D): C 178.382 178.382 177.593 0.789 RESID 32 (D): CA 56.149 56.149 56.919 -0.770 RESID 32 (D): CB 40.100 40.100 40.885 -0.784 RESID 32 (D): H 8.090 8.090 8.523 -0.433 RESID 33 (Q): N 116.824 116.824 117.637 -0.813 RESID 33 (Q): HA 3.863 3.863 4.111 -0.248 RESID 33 (Q): C 176.437 176.437 176.978 -0.541 RESID 33 (Q): CA 57.098 57.098 57.117 -0.019 RESID 33 (Q): CB 29.902 29.902 29.215 0.687 RESID 33 (Q): H 7.325 7.325 7.488 -0.163 RESID 34 (C): N 116.791 116.791 120.808 -4.017 RESID 34 (C): HA 4.988 4.988 4.373 0.615 RESID 34 (C): C 174.705 174.705 175.477 -0.772 RESID 34 (C): CA 54.699 54.699 59.144 -4.444 RESID 34 (C): CB 37.952 37.952 26.257 11.695 RESID 34 (C): H 7.392 7.392 7.499 -0.107 RESID 35 (C): N 120.838 120.838 129.136 -8.298 RESID 35 (C): HA 4.500 4.500 4.144 0.356 RESID 35 (C): C 172.770 172.770 175.154 -2.384 RESID 35 (C): CA 55.169 55.169 60.694 -5.525 RESID 35 (C): CB 40.170 40.170 25.896 14.274 RESID 35 (C): H 9.263 9.263 8.216 1.047 RESID 36 (R): N 120.291 120.291 125.575 -5.284 RESID 36 (R): HA 3.977 3.977 4.487 -0.510 RESID 36 (R): CA 53.859 53.859 55.058 -1.199 RESID 36 (R): CB 29.409 29.409 30.560 -1.151 RESID 36 (R): H 9.008 9.008 8.527 0.481 RESID 37 (P): HA 4.620 4.620 4.833 -0.213 RESID 37 (P): C 175.468 175.468 176.282 -0.814 RESID 37 (P): CA 61.922 61.922 62.444 -0.522 RESID 37 (P): CB 32.245 32.245 32.741 -0.496 RESID 38 (Y): N 120.939 120.939 120.424 0.515 RESID 38 (Y): HA 4.019 4.019 4.188 -0.169 RESID 38 (Y): C 175.921 175.921 175.266 0.655 RESID 38 (Y): CA 60.973 60.973 60.739 0.234 RESID 38 (Y): CB 39.274 39.274 39.136 0.138 RESID 38 (Y): H 8.008 8.008 7.937 0.071 RESID 39 (D): N 116.741 116.741 116.552 0.189 RESID 39 (D): HA 4.886 4.886 4.966 -0.080 RESID 39 (D): C 176.845 176.845 176.669 0.176 RESID 39 (D): CA 51.757 51.757 54.026 -2.268 RESID 39 (D): CB 40.339 40.339 42.486 -2.147 RESID 39 (D): H 8.488 8.488 8.010 0.478 RESID 40 (T): N 113.915 113.915 114.790 -0.875 RESID 40 (T): HA 4.350 4.350 4.349 0.001 RESID 40 (T): C 176.048 176.048 176.355 -0.307 RESID 40 (T): CA 63.336 63.336 65.444 -2.108 RESID 40 (T): CB 68.620 68.620 69.014 -0.394 RESID 40 (T): H 8.244 8.244 8.637 -0.393 RESID 41 (T): N 113.431 113.431 113.485 -0.054 RESID 41 (T): HA 4.506 4.506 4.271 0.235 RESID 41 (T): C 175.519 175.519 174.652 0.867 RESID 41 (T): CA 63.401 63.401 63.891 -0.490 RESID 41 (T): CB 69.298 69.298 68.634 0.664 RESID 41 (T): H 8.547 8.547 8.035 0.512 RESID 42 (A): N 122.783 122.783 121.778 1.005 RESID 42 (A): HA 4.671 4.671 4.687 -0.016 RESID 42 (A): C 176.849 176.849 175.444 1.405 RESID 42 (A): CA 51.909 51.909 51.443 0.466 RESID 42 (A): CB 21.954 21.954 20.020 1.933 RESID 42 (A): H 7.218 7.218 8.105 -0.887 RESID 43 (A): N 123.174 123.174 120.702 2.472 RESID 43 (A): HA 4.883 4.883 4.920 -0.037 RESID 43 (A): C 173.998 173.998 174.906 -0.908 RESID 43 (A): CA 51.764 51.764 52.412 -0.648 RESID 43 (A): CB 23.357 23.357 20.759 2.598 RESID 43 (A): H 7.744 7.744 7.396 0.348 RESID 44 (F): N 114.138 114.138 114.465 -0.327 RESID 44 (F): HA 5.230 5.230 5.236 -0.006 RESID 44 (F): C 171.217 171.217 173.202 -1.985 RESID 44 (F): CA 56.190 56.190 55.798 0.392 RESID 44 (F): CB 42.248 42.248 41.681 0.567 RESID 44 (F): H 9.001 9.001 8.287 0.714 RESID 45 (H): N 117.879 117.879 115.694 2.185 RESID 45 (H): HA 5.535 5.535 5.089 0.446 RESID 45 (H): C 173.904 173.904 174.281 -0.377 RESID 45 (H): CA 53.226 53.226 53.818 -0.592 RESID 45 (H): CB 35.631 35.631 33.020 2.611 RESID 45 (H): H 8.221 8.221 8.259 -0.038 RESID 46 (G): N 104.953 104.953 105.895 -0.942 RESID 46 (G): C 168.387 168.387 171.169 -2.782 RESID 46 (G): CA 44.804 44.804 45.169 -0.365 RESID 46 (G): H 7.605 7.605 7.822 -0.216 RESID 47 (C): N 117.423 117.423 121.841 -4.418 RESID 47 (C): HA 5.086 5.086 5.332 -0.246 RESID 47 (C): C 174.451 174.451 175.625 -1.174 RESID 47 (C): CA 54.199 54.199 58.042 -3.843 RESID 47 (C): CB 42.627 42.627 27.539 15.088 RESID 47 (C): H 8.417 8.417 8.543 -0.126 RESID 48 (G): N 113.477 113.477 112.663 0.814 RESID 48 (G): C 173.222 173.222 172.021 1.201 RESID 48 (G): CA 46.863 46.863 45.270 1.593 RESID 48 (G): H 9.179 9.179 9.232 -0.053 RESID 49 (R): N 124.846 124.846 119.931 4.915 RESID 49 (R): HA 4.885 4.885 4.776 0.109 RESID 49 (R): C 174.582 174.582 175.867 -1.285 RESID 49 (R): CA 54.256 54.256 54.944 -0.688 RESID 49 (R): CB 30.440 30.440 29.963 0.477 RESID 49 (R): H 9.122 9.122 8.388 0.734 RESID 50 (I): N 115.179 115.179 116.090 -0.911 RESID 50 (I): HA 3.931 3.931 3.780 0.151 RESID 50 (I): C 175.396 175.396 176.044 -0.648 RESID 50 (I): CA 62.264 62.264 62.270 -0.006 RESID 50 (I): CB 38.319 38.319 37.516 0.803 RESID 50 (I): H 7.717 7.717 8.027 -0.310 RESID 51 (W): N 120.956 120.956 120.921 0.035 RESID 51 (W): HA 5.373 5.373 5.008 0.365 RESID 51 (W): CA 53.819 53.819 53.911 -0.092 RESID 51 (W): CB 30.432 30.432 29.593 0.839 RESID 51 (W): H 7.593 7.593 7.569 0.024 RESID 52 (P): HA 4.187 4.187 4.221 -0.034 RESID 52 (P): C 178.771 178.771 178.436 0.335 RESID 52 (P): CA 66.379 66.379 65.334 1.045 RESID 52 (P): CB 32.088 32.088 32.406 -0.318 RESID 53 (K): N 117.078 117.078 118.387 -1.309 RESID 53 (K): HA 3.973 3.973 3.953 0.020 RESID 53 (K): C 177.324 177.324 178.398 -1.074 RESID 53 (K): CA 59.885 59.885 60.330 -0.445 RESID 53 (K): CB 33.461 33.461 31.966 1.494 RESID 53 (K): H 8.716 8.716 8.402 0.314 RESID 54 (D): N 117.718 117.718 117.725 -0.007 RESID 54 (D): HA 4.505 4.505 4.506 -0.001 RESID 54 (D): C 178.760 178.760 178.335 0.425 RESID 54 (D): CA 56.871 56.871 56.658 0.213 RESID 54 (D): CB 41.683 41.683 40.175 1.508 RESID 54 (D): H 7.118 7.118 8.479 -1.361 RESID 55 (K): N 118.047 118.047 120.607 -2.560 RESID 55 (K): HA 3.979 3.979 3.990 -0.011 RESID 55 (K): C 179.406 179.406 179.482 -0.076 RESID 55 (K): CA 59.239 59.239 59.296 -0.057 RESID 55 (K): CB 32.767 32.767 32.496 0.271 RESID 55 (K): H 7.707 7.707 7.512 0.195 RESID 56 (R): N 119.454 119.454 117.770 1.684 RESID 56 (R): HA 4.118 4.118 4.136 -0.018 RESID 56 (R): C 178.202 178.202 177.759 0.443 RESID 56 (R): CA 58.893 58.893 58.546 0.347 RESID 56 (R): CB 30.577 30.577 30.111 0.466 RESID 56 (R): H 8.357 8.357 7.834 0.523 RESID 57 (E): N 116.713 116.713 116.885 -0.172 RESID 57 (E): HA 4.092 4.092 4.364 -0.272 RESID 57 (E): CA 57.218 57.218 56.035 1.183 RESID 57 (E): CB 29.878 29.878 29.970 -0.092 RESID 57 (E): H 8.115 8.115 7.688 0.427 RESID 58 (K): N 115.386 115.386 117.298 -1.912 RESID 58 (K): HA 3.668 3.668 3.947 -0.279 RESID 58 (K): C 174.596 174.596 175.026 -0.430 RESID 58 (K): CA 57.062 57.062 56.911 0.151 RESID 58 (K): CB 29.015 29.015 29.557 -0.542 RESID 58 (K): H 7.752 7.752 8.002 -0.250 RESID 59 (V): N 117.088 117.088 118.754 -1.666 RESID 59 (V): HA 4.278 4.278 4.256 0.022 RESID 59 (V): C 173.825 173.825 174.025 -0.200 RESID 59 (V): CA 60.867 60.867 60.290 0.577 RESID 59 (V): CB 35.120 35.120 34.675 0.445 RESID 59 (V): H 7.468 7.468 7.381 0.087 RESID 60 (D): N 124.265 124.265 130.300 -6.035 RESID 60 (D): HA 4.510 4.510 4.602 -0.092 RESID 60 (D): C 176.358 176.358 175.331 1.027 RESID 60 (D): CA 54.875 54.875 55.296 -0.421 RESID 60 (D): CB 42.428 42.428 40.801 1.627 RESID 60 (D): H 7.998 7.998 8.654 -0.656 RESID 61 (R): N 120.787 120.787 124.141 -3.354 RESID 61 (R): HA 5.348 5.348 5.214 0.134 RESID 61 (R): C 177.503 177.503 175.691 1.812 RESID 61 (R): CA 55.161 55.161 53.649 1.512 RESID 61 (R): CB 36.924 36.924 33.807 3.117 RESID 61 (R): H 9.166 9.166 8.964 0.202 RESID 62 (C): N 120.884 120.884 123.249 -2.365 RESID 62 (C): HA 5.537 5.537 4.808 0.729 RESID 62 (C): C 177.442 177.442 174.207 3.235 RESID 62 (C): CA 55.070 55.070 59.046 -3.976 RESID 62 (C): CB 38.199 38.199 26.440 11.759 RESID 62 (C): H 8.813 8.813 8.688 0.125 RESID 63 (Y): N 122.099 122.099 125.875 -3.776 RESID 63 (Y): HA 4.991 4.991 5.145 -0.154 RESID 63 (Y): C 173.066 173.066 173.029 0.037 RESID 63 (Y): CA 56.849 56.849 55.528 1.321 RESID 63 (Y): CB 42.027 42.027 41.093 0.935 RESID 63 (Y): H 9.065 9.065 8.357 0.708 RESID 64 (I): N 119.909 119.909 119.547 0.362 RESID 64 (I): HA 4.835 4.835 4.474 0.361 RESID 64 (I): C 175.853 175.853 174.594 1.259 RESID 64 (I): CB 41.912 41.912 41.399 0.513 RESID 64 (I): H 8.471 8.471 7.917 0.554 RESID 65 (C): N 121.445 121.445 125.222 -3.777 RESID 65 (C): HA 5.627 5.627 5.164 0.463 RESID 65 (C): C 173.189 173.189 174.278 -1.089 RESID 65 (C): CA 55.479 55.479 57.097 -1.618 RESID 65 (C): CB 49.868 49.868 30.920 18.948 RESID 65 (C): H 8.227 8.227 7.964 0.263 RESID 66 (N): N 116.965 116.965 120.729 -3.764 RESID 66 (N): HA 4.867 4.867 4.852 0.015 RESID 66 (N): C 176.131 176.131 177.261 -1.130 RESID 66 (N): CA 52.671 52.671 52.148 0.523 RESID 66 (N): CB 37.047 37.047 39.042 -1.996 RESID 66 (N): H 8.851 8.851 8.217 0.634 RESID 67 (N): N 120.024 120.024 117.951 2.073 RESID 67 (N): HA 4.628 4.628 4.673 -0.045 RESID 67 (N): C 177.594 177.594 176.149 1.445 RESID 67 (N): CA 56.696 56.696 55.970 0.726 RESID 67 (N): CB 37.563 37.563 38.400 -0.837 RESID 67 (N): H 8.034 8.034 8.735 -0.701 RESID 68 (E): N 116.745 116.745 118.485 -1.740 RESID 68 (E): HA 4.133 4.133 4.312 -0.179 RESID 68 (E): C 175.401 175.401 175.573 -0.172 RESID 68 (E): CA 57.911 57.911 56.602 1.309 RESID 68 (E): CB 29.601 29.601 29.284 0.317 RESID 68 (E): H 9.147 9.147 8.221 0.926 RESID 69 (K): N 116.160 116.160 116.316 -0.156 RESID 69 (K): HA 3.672 3.672 4.243 -0.571 RESID 69 (K): C 175.378 175.378 176.595 -1.217 RESID 69 (K): CA 58.499 58.499 57.716 0.783 RESID 69 (K): CB 28.959 28.959 30.605 -1.646 RESID 69 (K): H 8.460 8.460 8.368 0.092 RESID 70 (T): N 108.541 108.541 109.865 -1.324 RESID 70 (T): HA 4.359 4.359 4.311 0.049 RESID 70 (T): C 175.227 175.227 174.513 0.714 RESID 70 (T): CA 61.566 61.566 63.027 -1.461 RESID 70 (T): CB 70.002 70.002 69.897 0.105 RESID 70 (T): H 8.603 8.603 8.275 0.328 RESID 71 (L): N 125.002 125.002 122.046 2.956 RESID 71 (L): HA 4.709 4.709 4.677 0.032 RESID 71 (L): C 174.270 174.270 174.634 -0.364 RESID 71 (L): CA 55.425 55.425 54.390 1.035 RESID 71 (L): CB 44.679 44.679 45.088 -0.409 RESID 71 (L): H 7.928 7.928 7.870 0.058 RESID 72 (C): N 122.098 122.098 120.621 1.477 RESID 72 (C): HA 5.864 5.864 5.254 0.610 RESID 72 (C): C 174.001 174.001 174.671 -0.670 RESID 72 (C): CA 55.301 55.301 57.414 -2.113 RESID 72 (C): CB 51.331 51.331 32.149 19.182 RESID 72 (C): H 8.595 8.595 8.612 -0.017 RESID 73 (T): N 113.928 113.928 116.688 -2.760 RESID 73 (T): HA 4.224 4.224 4.374 -0.150 RESID 73 (T): C 173.785 173.785 175.577 -1.792 RESID 73 (T): CA 63.047 63.047 61.837 1.210 RESID 73 (T): CB 70.775 70.775 69.562 1.213 RESID 73 (T): H 8.975 8.975 8.382 0.593 RESID 74 (S): N 116.660 116.660 115.572 1.088 RESID 74 (S): HA 4.353 4.353 4.270 0.083 RESID 74 (S): C 175.264 175.264 175.798 -0.534 RESID 74 (S): CA 58.287 58.287 58.327 -0.040 RESID 74 (S): CB 64.606 64.606 64.010 0.596 RESID 74 (S): H 8.285 8.285 8.540 -0.255 RESID 75 (V): N 121.894 121.894 119.109 2.785 RESID 75 (V): HA 3.700 3.700 3.751 -0.051 RESID 75 (V): C 174.200 174.200 174.291 -0.091 RESID 75 (V): CA 62.391 62.391 62.248 0.143 RESID 75 (V): CB 32.342 32.342 32.135 0.207 RESID 75 (V): H 7.632 7.632 8.237 -0.605 N HA C CA CB H RESID 3 (P): ----- -0.224 1.633 0.727 -0.733 ----- RESID 4 (S): 2.131 -0.097 0.506 1.357 -1.888 0.267 RESID 5 (A): 2.322 0.126 0.807 -0.939 0.611 -0.226 RESID 6 (D): 2.851 -0.064 -1.075 -0.436 0.079 0.115 RESID 7 (Q): 0.443 0.065 -0.119 0.033 0.555 0.159 RESID 8 (V): -1.343 0.165 -0.877 -1.398 -0.115 0.198 RESID 9 (R): 0.699 -0.212 0.957 1.457 -0.163 -0.152 RESID 10 (Y): 3.441 -0.145 -0.410 -0.924 -0.992 -0.426 RESID 11 (N): 0.369 0.177 0.253 ----- -1.506 -0.205 RESID 12 (Y): 8.343 0.204 -3.084 -0.858 0.155 0.562 RESID 13 (T): 4.771 -0.106 -0.983 0.332 -1.328 -1.032 RESID 14 (E): 2.958 -0.356 2.075 1.756 -1.186 -0.026 RESID 15 (L): 3.132 -0.361 ----- 1.937 -2.964 0.392 RESID 16 (P): ----- -0.111 0.009 0.876 0.084 ----- RESID 17 (N): -2.496 -0.094 0.541 -0.158 -1.067 -0.627 RESID 18 (G): -0.996 ----- -0.052 0.115 ----- 0.374 RESID 19 (E): -0.343 -0.065 0.188 0.175 0.781 -0.496 RESID 20 (Y): 2.545 -0.305 1.629 0.491 -1.587 0.032 RESID 21 (C): 3.515 -0.236 -1.010 -1.482 11.934 0.530 RESID 22 (Y): -2.137 0.224 -2.158 -1.677 -1.136 0.797 RESID 23 (T): -1.354 -0.424 ----- -0.937 -1.151 -0.601 RESID 24 (P): ----- -0.444 -0.314 1.855 -0.647 ----- RESID 25 (R): 0.016 -0.165 0.811 1.718 -0.318 0.169 RESID 26 (R): 3.364 -0.208 1.571 2.973 -2.962 0.761 RESID 27 (R): -0.965 0.452 -0.178 ----- 1.007 -0.015 RESID 28 (C): -5.820 0.492 0.605 -3.417 17.640 -0.851 RESID 29 (T): -1.492 0.093 0.299 -0.603 0.709 1.384 RESID 30 (S): -0.882 -0.115 0.901 0.300 -1.092 -0.322 RESID 31 (A): -0.651 -0.373 0.325 1.355 -0.879 0.295 RESID 32 (D): -2.611 0.043 0.789 -0.770 -0.784 -0.433 RESID 33 (Q): -0.813 -0.248 -0.541 -0.019 0.687 -0.163 RESID 34 (C): -4.017 0.615 -0.772 -4.444 11.695 -0.107 RESID 35 (C): -8.298 0.356 -2.384 -5.525 14.274 1.047 RESID 36 (R): -5.284 -0.510 ----- -1.199 -1.151 0.481 RESID 37 (P): ----- -0.213 -0.814 -0.522 -0.496 ----- RESID 38 (Y): 0.515 -0.169 0.655 0.234 0.138 0.071 RESID 39 (D): 0.189 -0.080 0.176 -2.268 -2.147 0.478 RESID 40 (T): -0.875 0.001 -0.307 -2.108 -0.394 -0.393 RESID 41 (T): -0.054 0.235 0.867 -0.490 0.664 0.512 RESID 42 (A): 1.005 -0.016 1.405 0.466 1.933 -0.887 RESID 43 (A): 2.472 -0.037 -0.908 -0.648 2.598 0.348 RESID 44 (F): -0.327 -0.006 -1.985 0.392 0.567 0.714 RESID 45 (H): 2.185 0.446 -0.377 -0.592 2.611 -0.038 RESID 46 (G): -0.942 ----- -2.782 -0.365 ----- -0.216 RESID 47 (C): -4.418 -0.246 -1.174 -3.843 15.088 -0.126 RESID 48 (G): 0.814 ----- 1.201 1.593 ----- -0.053 RESID 49 (R): 4.915 0.109 -1.285 -0.688 0.477 0.734 RESID 50 (I): -0.911 0.151 -0.648 -0.006 0.803 -0.310 RESID 51 (W): 0.035 0.365 ----- -0.092 0.839 0.024 RESID 52 (P): ----- -0.034 0.335 1.045 -0.318 ----- RESID 53 (K): -1.309 0.020 -1.074 -0.445 1.494 0.314 RESID 54 (D): -0.007 -0.001 0.425 0.213 1.508 -1.361 RESID 55 (K): -2.560 -0.011 -0.076 -0.057 0.271 0.195 RESID 56 (R): 1.684 -0.018 0.443 0.347 0.466 0.523 RESID 57 (E): -0.172 -0.272 ----- 1.183 -0.092 0.427 RESID 58 (K): -1.912 -0.279 -0.430 0.151 -0.542 -0.250 RESID 59 (V): -1.666 0.022 -0.200 0.577 0.445 0.087 RESID 60 (D): -6.035 -0.092 1.027 -0.421 1.627 -0.656 RESID 61 (R): -3.354 0.134 1.812 1.512 3.117 0.202 RESID 62 (C): -2.365 0.729 3.235 -3.976 11.759 0.125 RESID 63 (Y): -3.776 -0.154 0.037 1.321 0.935 0.708 RESID 64 (I): 0.362 0.361 1.259 ----- 0.513 0.554 RESID 65 (C): -3.777 0.463 -1.089 -1.618 18.948 0.263 RESID 66 (N): -3.764 0.015 -1.130 0.523 -1.996 0.634 RESID 67 (N): 2.073 -0.045 1.445 0.726 -0.837 -0.701 RESID 68 (E): -1.740 -0.179 -0.172 1.309 0.317 0.926 RESID 69 (K): -0.156 -0.571 -1.217 0.783 -1.646 0.092 RESID 70 (T): -1.324 0.049 0.714 -1.461 0.105 0.328 RESID 71 (L): 2.956 0.032 -0.364 1.035 -0.409 0.058 RESID 72 (C): 1.477 0.610 -0.670 -2.113 19.182 -0.017 RESID 73 (T): -2.760 -0.150 -1.792 1.210 1.213 0.593 RESID 74 (S): 1.088 0.083 -0.534 -0.040 0.596 -0.255 RESID 75 (V): 2.785 -0.051 -0.091 0.143 0.207 -0.605 DATA CS_STAT_INFO N RMS: 2.843 ppm Count: 69 Average Difference: 0.242 +/- 2.853 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 77 Average Difference: 0.008 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.165 ppm Count: 68 Average Difference: 0.061 +/- 1.172 ppm DATA CS_STAT_INFO CA RMS: 1.557 ppm Count: 71 Average Difference: 0.194 +/- 1.556 ppm DATA CS_STAT_INFO CB RMS: 5.284 ppm Count: 71 Average Difference: -1.638 +/- 5.059 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 69 Average Difference: -0.084 +/- 0.523 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.088 117.088 115.207 1.881 RESID 2 (T): HA 4.647 4.647 4.705 -0.058 RESID 2 (T): CA 60.100 60.100 60.226 -0.126 RESID 2 (T): CB 69.896 69.896 68.926 0.970 RESID 2 (T): H 8.589 8.589 7.984 0.605 RESID 3 (P): HA 4.491 4.491 4.661 -0.170 RESID 3 (P): C 176.612 176.612 175.058 1.554 RESID 3 (P): CA 63.242 63.242 62.775 0.467 RESID 3 (P): CB 32.265 32.265 32.552 -0.287 RESID 4 (S): N 115.809 115.809 114.823 0.986 RESID 4 (S): HA 4.462 4.462 4.548 -0.086 RESID 4 (S): C 174.858 174.858 174.697 0.161 RESID 4 (S): CA 58.094 58.094 57.260 0.834 RESID 4 (S): CB 64.309 64.309 65.595 -1.286 RESID 4 (S): H 8.221 8.221 7.952 0.269 RESID 5 (A): N 125.967 125.967 124.247 1.720 RESID 5 (A): HA 4.222 4.222 4.168 0.054 RESID 5 (A): C 178.703 178.703 178.043 0.660 RESID 5 (A): CA 53.717 53.717 54.526 -0.809 RESID 5 (A): CB 18.682 18.682 18.091 0.591 RESID 5 (A): H 8.586 8.586 8.712 -0.126 RESID 6 (D): N 118.445 118.445 116.351 2.094 RESID 6 (D): HA 4.389 4.389 4.491 -0.102 RESID 6 (D): C 177.831 177.831 178.457 -0.626 RESID 6 (D): CA 55.739 55.739 56.416 -0.678 RESID 6 (D): CB 40.830 40.830 40.733 0.097 RESID 6 (D): H 8.241 8.241 8.299 -0.058 RESID 7 (Q): N 117.860 117.860 117.262 0.598 RESID 7 (Q): HA 4.212 4.212 4.164 0.048 RESID 7 (Q): C 176.776 176.776 176.875 -0.099 RESID 7 (Q): CA 58.131 58.131 58.042 0.089 RESID 7 (Q): CB 29.842 29.842 29.339 0.503 RESID 7 (Q): H 8.210 8.210 7.879 0.331 RESID 8 (V): N 108.579 108.579 109.874 -1.295 RESID 8 (V): HA 4.378 4.378 4.223 0.155 RESID 8 (V): C 174.825 174.825 175.778 -0.953 RESID 8 (V): CA 59.994 59.994 61.308 -1.314 RESID 8 (V): CB 30.694 30.694 30.888 -0.194 RESID 8 (V): H 7.275 7.275 7.082 0.193 RESID 9 (R): N 121.186 121.186 121.098 0.088 RESID 9 (R): HA 4.185 4.185 4.384 -0.199 RESID 9 (R): C 176.196 176.196 175.119 1.077 RESID 9 (R): CA 57.023 57.023 55.908 1.115 RESID 9 (R): CB 31.469 31.469 31.425 0.044 RESID 9 (R): H 7.196 7.196 7.489 -0.293 RESID 10 (Y): N 119.087 119.087 113.739 5.348 RESID 10 (Y): HA 5.083 5.083 5.147 -0.064 RESID 10 (Y): C 173.055 173.055 173.757 -0.702 RESID 10 (Y): CA 54.637 54.637 55.850 -1.213 RESID 10 (Y): CB 41.175 41.175 40.930 0.245 RESID 10 (Y): H 7.599 7.599 7.901 -0.302 RESID 11 (N): N 118.812 118.812 118.766 0.046 RESID 11 (N): HA 4.760 4.760 4.660 0.100 RESID 11 (N): C 174.212 174.212 174.064 0.148 RESID 11 (N): CB 39.171 39.171 41.629 -2.458 RESID 11 (N): H 8.605 8.605 8.760 -0.155 RESID 12 (Y): N 130.156 130.156 122.475 7.681 RESID 12 (Y): HA 4.892 4.892 4.687 0.205 RESID 12 (Y): C 173.280 173.280 176.370 -3.090 RESID 12 (Y): CA 57.951 57.951 58.939 -0.988 RESID 12 (Y): CB 38.465 38.465 38.230 0.235 RESID 12 (Y): H 9.064 9.064 8.577 0.487 RESID 13 (T): N 122.015 122.015 116.468 5.547 RESID 13 (T): HA 4.554 4.554 4.685 -0.131 RESID 13 (T): C 172.136 172.136 172.959 -0.823 RESID 13 (T): CA 60.106 60.106 59.758 0.348 RESID 13 (T): CB 70.333 70.333 71.705 -1.372 RESID 13 (T): H 7.546 7.546 8.476 -0.930 RESID 14 (E): N 122.711 122.711 120.892 1.819 RESID 14 (E): HA 3.777 3.777 4.178 -0.401 RESID 14 (E): C 177.329 177.329 175.525 1.804 RESID 14 (E): CA 57.385 57.385 55.140 2.245 RESID 14 (E): CB 30.200 30.200 31.001 -0.801 RESID 14 (E): H 8.347 8.347 8.408 -0.061 RESID 15 (L): N 124.320 124.320 123.341 0.979 RESID 15 (L): HA 4.465 4.465 4.880 -0.415 RESID 15 (L): CA 53.561 53.561 51.417 2.144 RESID 15 (L): CB 40.371 40.371 43.837 -3.466 RESID 15 (L): H 9.075 9.075 8.677 0.398 RESID 16 (P): HA 4.256 4.256 4.306 -0.050 RESID 16 (P): C 176.513 176.513 176.374 0.139 RESID 16 (P): CA 65.263 65.263 64.812 0.451 RESID 16 (P): CB 31.678 31.678 31.244 0.434 RESID 17 (N): N 112.004 112.004 114.236 -2.232 RESID 17 (N): HA 4.544 4.544 4.658 -0.114 RESID 17 (N): C 176.680 176.680 176.118 0.562 RESID 17 (N): CA 52.734 52.734 53.006 -0.272 RESID 17 (N): CB 37.357 37.357 38.437 -1.080 RESID 17 (N): H 7.424 7.424 7.819 -0.395 RESID 18 (G): N 108.662 108.662 109.628 -0.966 RESID 18 (G): C 174.170 174.170 174.215 -0.045 RESID 18 (G): CA 45.189 45.189 45.011 0.177 RESID 18 (G): H 8.209 8.209 7.818 0.391 RESID 19 (E): N 119.752 119.752 120.171 -0.419 RESID 19 (E): HA 4.478 4.478 4.525 -0.047 RESID 19 (E): C 176.133 176.133 175.992 0.141 RESID 19 (E): CA 55.160 55.160 55.142 0.018 RESID 19 (E): CB 31.300 31.300 30.505 0.795 RESID 19 (E): H 7.613 7.613 8.120 -0.507 RESID 20 (Y): N 120.277 120.277 117.974 2.303 RESID 20 (Y): HA 4.203 4.203 4.534 -0.331 RESID 20 (Y): C 176.660 176.660 175.471 1.189 RESID 20 (Y): CA 61.120 61.120 60.356 0.764 RESID 20 (Y): CB 39.115 39.115 40.658 -1.544 RESID 20 (Y): H 8.691 8.691 8.655 0.036 RESID 21 (C): N 115.649 115.649 113.307 2.342 RESID 21 (C): HA 4.441 4.441 4.655 -0.214 RESID 21 (C): C 171.918 171.918 172.927 -1.009 RESID 21 (C): CA 55.104 55.104 56.752 -1.648 RESID 21 (C): CB 41.783 41.783 29.581 12.202 RESID 21 (C): H 8.051 8.051 7.545 0.506 RESID 22 (Y): N 120.251 120.251 122.319 -2.068 RESID 22 (Y): HA 4.916 4.916 4.729 0.187 RESID 22 (Y): C 174.482 174.482 176.625 -2.143 RESID 22 (Y): CA 55.333 55.333 56.802 -1.469 RESID 22 (Y): CB 37.509 37.509 38.858 -1.349 RESID 22 (Y): H 9.515 9.515 8.529 0.986 RESID 23 (T): N 117.046 117.046 118.519 -1.473 RESID 23 (T): HA 3.577 3.577 4.016 -0.439 RESID 23 (T): CA 60.603 60.603 61.602 -0.999 RESID 23 (T): CB 66.902 66.902 68.041 -1.139 RESID 23 (T): H 8.049 8.049 8.684 -0.635 RESID 24 (P): HA 3.813 3.813 4.300 -0.487 RESID 24 (P): C 176.768 176.768 176.955 -0.187 RESID 24 (P): CA 65.026 65.026 63.082 1.944 RESID 24 (P): CB 31.597 31.597 32.197 -0.600 RESID 25 (R): N 112.632 112.632 112.511 0.121 RESID 25 (R): HA 3.738 3.738 3.907 -0.169 RESID 25 (R): C 175.661 175.661 174.883 0.778 RESID 25 (R): CA 59.482 59.482 57.787 1.695 RESID 25 (R): CB 27.713 27.713 28.266 -0.553 RESID 25 (R): H 9.026 9.026 8.857 0.169 RESID 26 (R): N 122.605 122.605 119.246 3.359 RESID 26 (R): HA 4.271 4.271 4.474 -0.203 RESID 26 (R): C 176.575 176.575 175.106 1.469 RESID 26 (R): CA 56.864 56.864 53.790 3.074 RESID 26 (R): CB 30.409 30.409 33.168 -2.759 RESID 26 (R): H 8.351 8.351 7.580 0.771 RESID 27 (R): N 123.927 123.927 124.938 -1.011 RESID 27 (R): HA 4.779 4.779 4.560 0.219 RESID 27 (R): C 175.533 175.533 175.678 -0.145 RESID 27 (R): CB 30.596 30.596 29.701 0.895 RESID 27 (R): H 8.488 8.488 8.507 -0.019 RESID 28 (C): N 117.880 117.880 124.655 -6.775 RESID 28 (C): HA 5.280 5.280 4.867 0.413 RESID 28 (C): C 173.693 173.693 174.411 -0.718 RESID 28 (C): CA 53.207 53.207 56.157 -2.950 RESID 28 (C): CB 48.562 48.562 30.584 17.977 RESID 28 (C): H 8.165 8.165 8.380 -0.215 RESID 29 (T): N 111.260 111.260 108.578 2.682 RESID 29 (T): HA 4.510 4.510 4.409 0.101 RESID 29 (T): C 174.605 174.605 174.404 0.201 RESID 29 (T): CA 61.935 61.935 63.331 -1.396 RESID 29 (T): CB 70.119 70.119 69.644 0.475 RESID 29 (T): H 9.863 9.863 8.326 1.537 RESID 30 (S): N 116.499 116.499 117.729 -1.230 RESID 30 (S): HA 4.621 4.621 4.710 -0.089 RESID 30 (S): C 174.756 174.756 174.507 0.249 RESID 30 (S): CA 56.770 56.770 56.669 0.102 RESID 30 (S): CB 65.163 65.163 66.112 -0.949 RESID 30 (S): H 7.842 7.842 7.606 0.236 RESID 31 (A): N 126.961 126.961 128.105 -1.144 RESID 31 (A): HA 3.803 3.803 4.171 -0.368 RESID 31 (A): C 178.519 178.519 178.113 0.406 RESID 31 (A): CA 55.677 55.677 54.579 1.098 RESID 31 (A): CB 17.686 17.686 18.635 -0.949 RESID 31 (A): H 9.143 9.143 8.750 0.393 RESID 32 (D): N 114.156 114.156 116.438 -2.282 RESID 32 (D): HA 4.434 4.434 4.434 -0.000 RESID 32 (D): C 178.382 178.382 177.858 0.524 RESID 32 (D): CA 56.149 56.149 56.833 -0.684 RESID 32 (D): CB 40.100 40.100 40.898 -0.798 RESID 32 (D): H 8.090 8.090 8.487 -0.397 RESID 33 (Q): N 116.824 116.824 117.075 -0.251 RESID 33 (Q): HA 3.863 3.863 4.106 -0.243 RESID 33 (Q): C 176.437 176.437 176.437 0.000 RESID 33 (Q): CA 57.098 57.098 57.641 -0.542 RESID 33 (Q): CB 29.902 29.902 29.144 0.758 RESID 33 (Q): H 7.325 7.325 7.621 -0.296 RESID 34 (C): N 116.791 116.791 120.035 -3.244 RESID 34 (C): HA 4.988 4.988 4.236 0.752 RESID 34 (C): C 174.705 174.705 175.713 -1.008 RESID 34 (C): CA 54.699 54.699 58.647 -3.948 RESID 34 (C): CB 37.952 37.952 26.369 11.583 RESID 34 (C): H 7.392 7.392 7.446 -0.054 RESID 35 (C): N 120.838 120.838 129.192 -8.354 RESID 35 (C): HA 4.500 4.500 4.161 0.339 RESID 35 (C): C 172.770 172.770 175.119 -2.349 RESID 35 (C): CA 55.169 55.169 60.465 -5.296 RESID 35 (C): CB 40.170 40.170 26.231 13.939 RESID 35 (C): H 9.263 9.263 8.128 1.135 RESID 36 (R): N 120.291 120.291 124.736 -4.445 RESID 36 (R): HA 3.977 3.977 4.588 -0.611 RESID 36 (R): CA 53.859 53.859 54.540 -0.681 RESID 36 (R): CB 29.409 29.409 30.770 -1.361 RESID 36 (R): H 9.008 9.008 8.509 0.499 RESID 37 (P): HA 4.620 4.620 4.868 -0.248 RESID 37 (P): C 175.468 175.468 176.268 -0.800 RESID 37 (P): CA 61.922 61.922 62.497 -0.575 RESID 37 (P): CB 32.245 32.245 32.652 -0.407 RESID 38 (Y): N 120.939 120.939 121.219 -0.280 RESID 38 (Y): HA 4.019 4.019 4.128 -0.109 RESID 38 (Y): C 175.921 175.921 175.344 0.577 RESID 38 (Y): CA 60.973 60.973 61.206 -0.233 RESID 38 (Y): CB 39.274 39.274 39.145 0.129 RESID 38 (Y): H 8.008 8.008 7.964 0.044 RESID 39 (D): N 116.741 116.741 115.100 1.641 RESID 39 (D): HA 4.886 4.886 4.928 -0.042 RESID 39 (D): C 176.845 176.845 176.507 0.338 RESID 39 (D): CA 51.757 51.757 52.828 -1.071 RESID 39 (D): CB 40.339 40.339 40.041 0.298 RESID 39 (D): H 8.488 8.488 8.132 0.356 RESID 40 (T): N 113.915 113.915 113.998 -0.083 RESID 40 (T): HA 4.350 4.350 4.230 0.120 RESID 40 (T): C 176.048 176.048 176.331 -0.283 RESID 40 (T): CA 63.336 63.336 64.896 -1.560 RESID 40 (T): CB 68.620 68.620 68.737 -0.117 RESID 40 (T): H 8.244 8.244 8.722 -0.478 RESID 41 (T): N 113.431 113.431 113.728 -0.297 RESID 41 (T): HA 4.506 4.506 4.301 0.205 RESID 41 (T): C 175.519 175.519 174.555 0.964 RESID 41 (T): CA 63.401 63.401 63.459 -0.058 RESID 41 (T): CB 69.298 69.298 68.471 0.827 RESID 41 (T): H 8.547 8.547 8.186 0.361 RESID 42 (A): N 122.783 122.783 123.204 -0.421 RESID 42 (A): HA 4.671 4.671 4.645 0.026 RESID 42 (A): C 176.849 176.849 175.242 1.607 RESID 42 (A): CA 51.909 51.909 51.791 0.117 RESID 42 (A): CB 21.954 21.954 20.266 1.688 RESID 42 (A): H 7.218 7.218 8.119 -0.901 RESID 43 (A): N 123.174 123.174 120.625 2.549 RESID 43 (A): HA 4.883 4.883 4.880 0.003 RESID 43 (A): C 173.998 173.998 174.915 -0.917 RESID 43 (A): CA 51.764 51.764 52.407 -0.643 RESID 43 (A): CB 23.357 23.357 20.803 2.554 RESID 43 (A): H 7.744 7.744 7.354 0.390 RESID 44 (F): N 114.138 114.138 114.435 -0.297 RESID 44 (F): HA 5.230 5.230 5.094 0.136 RESID 44 (F): C 171.217 171.217 173.172 -1.955 RESID 44 (F): CA 56.190 56.190 56.191 -0.000 RESID 44 (F): CB 42.248 42.248 41.724 0.525 RESID 44 (F): H 9.001 9.001 8.075 0.926 RESID 45 (H): N 117.879 117.879 115.676 2.203 RESID 45 (H): HA 5.535 5.535 5.065 0.470 RESID 45 (H): C 173.904 173.904 174.335 -0.431 RESID 45 (H): CA 53.226 53.226 53.820 -0.594 RESID 45 (H): CB 35.631 35.631 33.007 2.624 RESID 45 (H): H 8.221 8.221 8.341 -0.120 RESID 46 (G): N 104.953 104.953 105.684 -0.731 RESID 46 (G): C 168.387 168.387 170.872 -2.485 RESID 46 (G): CA 44.804 44.804 45.131 -0.327 RESID 46 (G): H 7.605 7.605 7.801 -0.196 RESID 47 (C): N 117.423 117.423 123.212 -5.789 RESID 47 (C): HA 5.086 5.086 5.171 -0.085 RESID 47 (C): C 174.451 174.451 175.239 -0.788 RESID 47 (C): CA 54.199 54.199 57.029 -2.830 RESID 47 (C): CB 42.627 42.627 27.246 15.381 RESID 47 (C): H 8.417 8.417 8.434 -0.017 RESID 48 (G): N 113.477 113.477 116.993 -3.516 RESID 48 (G): C 173.222 173.222 171.797 1.425 RESID 48 (G): CA 46.863 46.863 45.762 1.101 RESID 48 (G): H 9.179 9.179 9.051 0.128 RESID 49 (R): N 124.846 124.846 120.182 4.664 RESID 49 (R): HA 4.885 4.885 4.670 0.215 RESID 49 (R): C 174.582 174.582 175.708 -1.126 RESID 49 (R): CA 54.256 54.256 55.749 -1.493 RESID 49 (R): CB 30.440 30.440 30.582 -0.142 RESID 49 (R): H 9.122 9.122 8.652 0.470 RESID 50 (I): N 115.179 115.179 119.064 -3.885 RESID 50 (I): HA 3.931 3.931 4.105 -0.174 RESID 50 (I): C 175.396 175.396 175.677 -0.281 RESID 50 (I): CA 62.264 62.264 61.173 1.091 RESID 50 (I): CB 38.319 38.319 38.403 -0.084 RESID 50 (I): H 7.717 7.717 8.581 -0.864 RESID 51 (W): N 120.956 120.956 122.683 -1.727 RESID 51 (W): HA 5.373 5.373 5.060 0.313 RESID 51 (W): CA 53.819 53.819 54.303 -0.484 RESID 51 (W): CB 30.432 30.432 29.595 0.837 RESID 51 (W): H 7.593 7.593 7.650 -0.057 RESID 52 (P): HA 4.187 4.187 4.315 -0.128 RESID 52 (P): C 178.771 178.771 178.185 0.586 RESID 52 (P): CA 66.379 66.379 65.192 1.187 RESID 52 (P): CB 32.088 32.088 32.350 -0.262 RESID 53 (K): N 117.078 117.078 119.042 -1.964 RESID 53 (K): HA 3.973 3.973 4.112 -0.139 RESID 53 (K): C 177.324 177.324 178.538 -1.214 RESID 53 (K): CA 59.885 59.885 59.878 0.007 RESID 53 (K): CB 33.461 33.461 31.920 1.541 RESID 53 (K): H 8.716 8.716 8.463 0.253 RESID 54 (D): N 117.718 117.718 118.730 -1.012 RESID 54 (D): HA 4.505 4.505 4.501 0.004 RESID 54 (D): C 178.760 178.760 178.169 0.591 RESID 54 (D): CA 56.871 56.871 56.963 -0.092 RESID 54 (D): CB 41.683 41.683 40.398 1.285 RESID 54 (D): H 7.118 7.118 8.494 -1.376 RESID 55 (K): N 118.047 118.047 120.152 -2.105 RESID 55 (K): HA 3.979 3.979 4.023 -0.044 RESID 55 (K): C 179.406 179.406 177.835 1.571 RESID 55 (K): CA 59.239 59.239 58.484 0.755 RESID 55 (K): CB 32.767 32.767 32.359 0.408 RESID 55 (K): H 7.707 7.707 7.527 0.180 RESID 56 (R): N 119.454 119.454 117.187 2.267 RESID 56 (R): HA 4.118 4.118 4.168 -0.050 RESID 56 (R): C 178.202 178.202 178.318 -0.116 RESID 56 (R): CA 58.893 58.893 58.434 0.460 RESID 56 (R): CB 30.577 30.577 30.136 0.441 RESID 56 (R): H 8.357 8.357 7.494 0.863 RESID 57 (E): N 116.713 116.713 117.575 -0.862 RESID 57 (E): HA 4.092 4.092 4.290 -0.198 RESID 57 (E): CA 57.218 57.218 56.645 0.573 RESID 57 (E): CB 29.878 29.878 29.974 -0.096 RESID 57 (E): H 8.115 8.115 7.597 0.518 RESID 58 (K): N 115.386 115.386 117.834 -2.448 RESID 58 (K): HA 3.668 3.668 3.964 -0.296 RESID 58 (K): C 174.596 174.596 174.667 -0.071 RESID 58 (K): CA 57.062 57.062 57.317 -0.255 RESID 58 (K): CB 29.015 29.015 30.038 -1.023 RESID 58 (K): H 7.752 7.752 8.047 -0.295 RESID 59 (V): N 117.088 117.088 120.183 -3.095 RESID 59 (V): HA 4.278 4.278 4.294 -0.016 RESID 59 (V): C 173.825 173.825 173.857 -0.032 RESID 59 (V): CA 60.867 60.867 60.264 0.603 RESID 59 (V): CB 35.120 35.120 33.925 1.194 RESID 59 (V): H 7.468 7.468 7.540 -0.072 RESID 60 (D): N 124.265 124.265 127.321 -3.056 RESID 60 (D): HA 4.510 4.510 4.432 0.078 RESID 60 (D): C 176.358 176.358 175.422 0.936 RESID 60 (D): CA 54.875 54.875 54.373 0.502 RESID 60 (D): CB 42.428 42.428 40.702 1.726 RESID 60 (D): H 7.998 7.998 8.507 -0.509 RESID 61 (R): N 120.787 120.787 121.293 -0.506 RESID 61 (R): HA 5.348 5.348 5.013 0.335 RESID 61 (R): C 177.503 177.503 175.573 1.930 RESID 61 (R): CA 55.161 55.161 53.942 1.219 RESID 61 (R): CB 36.924 36.924 34.935 1.989 RESID 61 (R): H 9.166 9.166 8.896 0.270 RESID 62 (C): N 120.884 120.884 122.622 -1.738 RESID 62 (C): HA 5.537 5.537 4.616 0.921 RESID 62 (C): C 177.442 177.442 174.027 3.415 RESID 62 (C): CA 55.070 55.070 58.798 -3.728 RESID 62 (C): CB 38.199 38.199 26.379 11.820 RESID 62 (C): H 8.813 8.813 8.737 0.076 RESID 63 (Y): N 122.099 122.099 125.614 -3.515 RESID 63 (Y): HA 4.991 4.991 5.220 -0.229 RESID 63 (Y): C 173.066 173.066 173.129 -0.063 RESID 63 (Y): CA 56.849 56.849 55.192 1.657 RESID 63 (Y): CB 42.027 42.027 41.023 1.004 RESID 63 (Y): H 9.065 9.065 8.170 0.895 RESID 64 (I): N 119.909 119.909 119.461 0.448 RESID 64 (I): HA 4.835 4.835 4.536 0.299 RESID 64 (I): C 175.853 175.853 174.715 1.138 RESID 64 (I): CB 41.912 41.912 41.318 0.594 RESID 64 (I): H 8.471 8.471 7.913 0.558 RESID 65 (C): N 121.445 121.445 125.544 -4.099 RESID 65 (C): HA 5.627 5.627 5.258 0.369 RESID 65 (C): C 173.189 173.189 174.397 -1.208 RESID 65 (C): CA 55.479 55.479 57.062 -1.583 RESID 65 (C): CB 49.868 49.868 30.747 19.121 RESID 65 (C): H 8.227 8.227 8.054 0.173 RESID 66 (N): N 116.965 116.965 120.948 -3.983 RESID 66 (N): HA 4.867 4.867 4.850 0.017 RESID 66 (N): C 176.131 176.131 177.365 -1.234 RESID 66 (N): CA 52.671 52.671 51.976 0.695 RESID 66 (N): CB 37.047 37.047 39.154 -2.107 RESID 66 (N): H 8.851 8.851 8.311 0.540 RESID 67 (N): N 120.024 120.024 118.676 1.348 RESID 67 (N): HA 4.628 4.628 4.657 -0.029 RESID 67 (N): C 177.594 177.594 175.992 1.602 RESID 67 (N): CA 56.696 56.696 55.945 0.751 RESID 67 (N): CB 37.563 37.563 37.974 -0.411 RESID 67 (N): H 8.034 8.034 8.739 -0.705 RESID 68 (E): N 116.745 116.745 118.703 -1.958 RESID 68 (E): HA 4.133 4.133 4.360 -0.227 RESID 68 (E): C 175.401 175.401 175.550 -0.149 RESID 68 (E): CA 57.911 57.911 56.468 1.443 RESID 68 (E): CB 29.601 29.601 29.258 0.343 RESID 68 (E): H 9.147 9.147 8.100 1.047 RESID 69 (K): N 116.160 116.160 116.623 -0.463 RESID 69 (K): HA 3.672 3.672 4.222 -0.550 RESID 69 (K): C 175.378 175.378 176.367 -0.989 RESID 69 (K): CA 58.499 58.499 57.607 0.892 RESID 69 (K): CB 28.959 28.959 30.535 -1.576 RESID 69 (K): H 8.460 8.460 8.294 0.166 RESID 70 (T): N 108.541 108.541 109.992 -1.451 RESID 70 (T): HA 4.359 4.359 4.383 -0.024 RESID 70 (T): C 175.227 175.227 174.296 0.931 RESID 70 (T): CA 61.566 61.566 62.764 -1.198 RESID 70 (T): CB 70.002 70.002 70.469 -0.467 RESID 70 (T): H 8.603 8.603 8.538 0.065 RESID 71 (L): N 125.002 125.002 122.971 2.031 RESID 71 (L): HA 4.709 4.709 4.724 -0.015 RESID 71 (L): C 174.270 174.270 174.515 -0.245 RESID 71 (L): CA 55.425 55.425 54.182 1.243 RESID 71 (L): CB 44.679 44.679 44.419 0.260 RESID 71 (L): H 7.928 7.928 7.842 0.086 RESID 72 (C): N 122.098 122.098 122.265 -0.167 RESID 72 (C): HA 5.864 5.864 5.287 0.577 RESID 72 (C): C 174.001 174.001 174.909 -0.908 RESID 72 (C): CA 55.301 55.301 57.373 -2.072 RESID 72 (C): CB 51.331 51.331 31.762 19.569 RESID 72 (C): H 8.595 8.595 8.983 -0.388 RESID 73 (T): N 113.928 113.928 115.444 -1.516 RESID 73 (T): HA 4.224 4.224 4.251 -0.027 RESID 73 (T): C 173.785 173.785 174.967 -1.182 RESID 73 (T): CA 63.047 63.047 63.029 0.018 RESID 73 (T): CB 70.775 70.775 69.561 1.214 RESID 73 (T): H 8.975 8.975 8.563 0.412 RESID 74 (S): N 116.660 116.660 117.530 -0.870 RESID 74 (S): HA 4.353 4.353 4.160 0.193 RESID 74 (S): C 175.264 175.264 175.803 -0.539 RESID 74 (S): CA 58.287 58.287 58.427 -0.140 RESID 74 (S): CB 64.606 64.606 64.060 0.546 RESID 74 (S): H 8.285 8.285 8.466 -0.181 RESID 75 (V): N 121.894 121.894 124.061 -2.167 RESID 75 (V): HA 3.700 3.700 3.466 0.234 RESID 75 (V): C 174.200 174.200 174.922 -0.722 RESID 75 (V): CA 62.391 62.391 63.702 -1.311 RESID 75 (V): CB 32.342 32.342 31.826 0.516 RESID 75 (V): H 7.632 7.632 8.089 -0.457 N HA C CA CB H RESID 3 (P): ----- -0.170 1.554 0.467 -0.287 ----- RESID 4 (S): 0.986 -0.086 0.161 0.834 -1.286 0.269 RESID 5 (A): 1.720 0.054 0.660 -0.809 0.591 -0.126 RESID 6 (D): 2.094 -0.102 -0.626 -0.678 0.097 -0.058 RESID 7 (Q): 0.598 0.048 -0.099 0.089 0.503 0.331 RESID 8 (V): -1.295 0.155 -0.953 -1.314 -0.194 0.193 RESID 9 (R): 0.088 -0.199 1.077 1.115 0.044 -0.293 RESID 10 (Y): 5.348 -0.064 -0.702 -1.213 0.245 -0.302 RESID 11 (N): 0.046 0.100 0.148 ----- -2.458 -0.155 RESID 12 (Y): 7.681 0.205 -3.090 -0.988 0.235 0.487 RESID 13 (T): 5.547 -0.131 -0.823 0.348 -1.372 -0.930 RESID 14 (E): 1.819 -0.401 1.804 2.245 -0.801 -0.061 RESID 15 (L): 0.979 -0.415 ----- 2.144 -3.466 0.398 RESID 16 (P): ----- -0.050 0.139 0.451 0.434 ----- RESID 17 (N): -2.232 -0.114 0.562 -0.272 -1.080 -0.395 RESID 18 (G): -0.966 ----- -0.045 0.177 ----- 0.391 RESID 19 (E): -0.419 -0.047 0.141 0.018 0.795 -0.507 RESID 20 (Y): 2.303 -0.331 1.189 0.764 -1.544 0.036 RESID 21 (C): 2.342 -0.214 -1.009 -1.648 12.202 0.506 RESID 22 (Y): -2.068 0.187 -2.143 -1.469 -1.349 0.986 RESID 23 (T): -1.473 -0.439 ----- -0.999 -1.139 -0.635 RESID 24 (P): ----- -0.487 -0.187 1.944 -0.600 ----- RESID 25 (R): 0.121 -0.169 0.778 1.695 -0.553 0.169 RESID 26 (R): 3.359 -0.203 1.469 3.074 -2.759 0.771 RESID 27 (R): -1.011 0.219 -0.145 ----- 0.895 -0.019 RESID 28 (C): -6.775 0.413 -0.718 -2.950 17.977 -0.215 RESID 29 (T): 2.682 0.101 0.201 -1.396 0.475 1.537 RESID 30 (S): -1.230 -0.089 0.249 0.102 -0.949 0.236 RESID 31 (A): -1.144 -0.368 0.406 1.098 -0.949 0.393 RESID 32 (D): -2.282 -0.000 0.524 -0.684 -0.798 -0.397 RESID 33 (Q): -0.251 -0.243 0.000 -0.542 0.758 -0.296 RESID 34 (C): -3.244 0.752 -1.008 -3.948 11.583 -0.054 RESID 35 (C): -8.354 0.339 -2.349 -5.296 13.939 1.135 RESID 36 (R): -4.445 -0.611 ----- -0.681 -1.361 0.499 RESID 37 (P): ----- -0.248 -0.800 -0.575 -0.407 ----- RESID 38 (Y): -0.280 -0.109 0.577 -0.233 0.129 0.044 RESID 39 (D): 1.641 -0.042 0.338 -1.071 0.298 0.356 RESID 40 (T): -0.083 0.120 -0.283 -1.560 -0.117 -0.478 RESID 41 (T): -0.297 0.205 0.964 -0.058 0.827 0.361 RESID 42 (A): -0.421 0.026 1.607 0.117 1.688 -0.901 RESID 43 (A): 2.549 0.003 -0.917 -0.643 2.554 0.390 RESID 44 (F): -0.297 0.136 -1.955 -0.000 0.525 0.926 RESID 45 (H): 2.203 0.470 -0.431 -0.594 2.624 -0.120 RESID 46 (G): -0.731 ----- -2.485 -0.327 ----- -0.196 RESID 47 (C): -5.789 -0.085 -0.788 -2.830 15.381 -0.017 RESID 48 (G): -3.516 ----- 1.425 1.101 ----- 0.128 RESID 49 (R): 4.664 0.215 -1.126 -1.493 -0.142 0.470 RESID 50 (I): -3.885 -0.174 -0.281 1.091 -0.084 -0.864 RESID 51 (W): -1.727 0.313 ----- -0.484 0.837 -0.057 RESID 52 (P): ----- -0.128 0.586 1.187 -0.262 ----- RESID 53 (K): -1.964 -0.139 -1.214 0.007 1.541 0.253 RESID 54 (D): -1.012 0.004 0.591 -0.092 1.285 -1.376 RESID 55 (K): -2.105 -0.044 1.571 0.755 0.408 0.180 RESID 56 (R): 2.267 -0.050 -0.116 0.460 0.441 0.863 RESID 57 (E): -0.862 -0.198 ----- 0.573 -0.096 0.518 RESID 58 (K): -2.448 -0.296 -0.071 -0.255 -1.023 -0.295 RESID 59 (V): -3.095 -0.016 -0.032 0.603 1.194 -0.072 RESID 60 (D): -3.056 0.078 0.936 0.502 1.726 -0.509 RESID 61 (R): -0.506 0.335 1.930 1.219 1.989 0.270 RESID 62 (C): -1.738 0.921 3.415 -3.728 11.820 0.076 RESID 63 (Y): -3.515 -0.229 -0.063 1.657 1.004 0.895 RESID 64 (I): 0.448 0.299 1.138 ----- 0.594 0.558 RESID 65 (C): -4.099 0.369 -1.208 -1.583 19.121 0.173 RESID 66 (N): -3.983 0.017 -1.234 0.695 -2.107 0.540 RESID 67 (N): 1.348 -0.029 1.602 0.751 -0.411 -0.705 RESID 68 (E): -1.958 -0.227 -0.149 1.443 0.343 1.047 RESID 69 (K): -0.463 -0.550 -0.989 0.892 -1.576 0.166 RESID 70 (T): -1.451 -0.024 0.931 -1.198 -0.467 0.065 RESID 71 (L): 2.031 -0.015 -0.245 1.243 0.260 0.086 RESID 72 (C): -0.167 0.577 -0.908 -2.072 19.569 -0.388 RESID 73 (T): -1.516 -0.027 -1.182 0.018 1.214 0.412 RESID 74 (S): -0.870 0.193 -0.539 -0.140 0.546 -0.181 RESID 75 (V): -2.167 0.234 -0.722 -1.311 0.516 -0.457 DATA CS_STAT_INFO N RMS: 2.804 ppm Count: 69 Average Difference: 0.499 +/- 2.780 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 77 Average Difference: -0.001 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 1.148 ppm Count: 68 Average Difference: 0.044 +/- 1.155 ppm DATA CS_STAT_INFO CA RMS: 1.460 ppm Count: 71 Average Difference: 0.203 +/- 1.456 ppm DATA CS_STAT_INFO CB RMS: 5.326 ppm Count: 71 Average Difference: -1.698 +/- 5.084 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 69 Average Difference: -0.097 +/- 0.530 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.088 117.088 114.287 2.801 RESID 2 (T): HA 4.647 4.647 4.678 -0.031 RESID 2 (T): CA 60.100 60.100 59.736 0.364 RESID 2 (T): CB 69.896 69.896 70.090 -0.194 RESID 2 (T): H 8.589 8.589 7.993 0.596 RESID 3 (P): HA 4.491 4.491 4.602 -0.111 RESID 3 (P): C 176.612 176.612 175.709 0.903 RESID 3 (P): CA 63.242 63.242 63.097 0.145 RESID 3 (P): CB 32.265 32.265 32.474 -0.208 RESID 4 (S): N 115.809 115.809 117.651 -1.842 RESID 4 (S): HA 4.462 4.462 4.575 -0.113 RESID 4 (S): C 174.858 174.858 174.813 0.045 RESID 4 (S): CA 58.094 58.094 57.220 0.874 RESID 4 (S): CB 64.309 64.309 65.924 -1.615 RESID 4 (S): H 8.221 8.221 7.848 0.373 RESID 5 (A): N 125.967 125.967 124.455 1.512 RESID 5 (A): HA 4.222 4.222 4.036 0.186 RESID 5 (A): C 178.703 178.703 179.033 -0.330 RESID 5 (A): CA 53.717 53.717 55.030 -1.313 RESID 5 (A): CB 18.682 18.682 18.338 0.344 RESID 5 (A): H 8.586 8.586 8.691 -0.105 RESID 6 (D): N 118.445 118.445 116.916 1.529 RESID 6 (D): HA 4.389 4.389 4.402 -0.013 RESID 6 (D): C 177.831 177.831 178.694 -0.863 RESID 6 (D): CA 55.739 55.739 56.551 -0.812 RESID 6 (D): CB 40.830 40.830 40.697 0.133 RESID 6 (D): H 8.241 8.241 8.412 -0.171 RESID 7 (Q): N 117.860 117.860 117.344 0.516 RESID 7 (Q): HA 4.212 4.212 4.164 0.048 RESID 7 (Q): C 176.776 176.776 177.309 -0.533 RESID 7 (Q): CA 58.131 58.131 57.602 0.529 RESID 7 (Q): CB 29.842 29.842 29.307 0.535 RESID 7 (Q): H 8.210 8.210 8.244 -0.034 RESID 8 (V): N 108.579 108.579 110.323 -1.744 RESID 8 (V): HA 4.378 4.378 4.225 0.153 RESID 8 (V): C 174.825 174.825 175.783 -0.958 RESID 8 (V): CA 59.994 59.994 61.124 -1.130 RESID 8 (V): CB 30.694 30.694 31.085 -0.392 RESID 8 (V): H 7.275 7.275 7.059 0.216 RESID 9 (R): N 121.186 121.186 121.047 0.139 RESID 9 (R): HA 4.185 4.185 4.397 -0.212 RESID 9 (R): C 176.196 176.196 174.920 1.276 RESID 9 (R): CA 57.023 57.023 55.519 1.504 RESID 9 (R): CB 31.469 31.469 31.676 -0.207 RESID 9 (R): H 7.196 7.196 7.474 -0.278 RESID 10 (Y): N 119.087 119.087 113.787 5.300 RESID 10 (Y): HA 5.083 5.083 5.187 -0.104 RESID 10 (Y): C 173.055 173.055 173.895 -0.840 RESID 10 (Y): CA 54.637 54.637 55.732 -1.095 RESID 10 (Y): CB 41.175 41.175 40.921 0.254 RESID 10 (Y): H 7.599 7.599 7.832 -0.233 RESID 11 (N): N 118.812 118.812 118.575 0.237 RESID 11 (N): HA 4.760 4.760 4.688 0.072 RESID 11 (N): C 174.212 174.212 174.003 0.209 RESID 11 (N): CB 39.171 39.171 41.650 -2.479 RESID 11 (N): H 8.605 8.605 8.599 0.006 RESID 12 (Y): N 130.156 130.156 123.104 7.052 RESID 12 (Y): HA 4.892 4.892 4.685 0.207 RESID 12 (Y): C 173.280 173.280 176.264 -2.984 RESID 12 (Y): CA 57.951 57.951 59.040 -1.089 RESID 12 (Y): CB 38.465 38.465 38.334 0.132 RESID 12 (Y): H 9.064 9.064 8.582 0.482 RESID 13 (T): N 122.015 122.015 117.005 5.010 RESID 13 (T): HA 4.554 4.554 4.673 -0.119 RESID 13 (T): C 172.136 172.136 172.787 -0.651 RESID 13 (T): CA 60.106 60.106 59.892 0.213 RESID 13 (T): CB 70.333 70.333 71.463 -1.131 RESID 13 (T): H 7.546 7.546 8.728 -1.182 RESID 14 (E): N 122.711 122.711 120.929 1.782 RESID 14 (E): HA 3.777 3.777 4.174 -0.397 RESID 14 (E): C 177.329 177.329 175.558 1.771 RESID 14 (E): CA 57.385 57.385 55.049 2.336 RESID 14 (E): CB 30.200 30.200 31.270 -1.070 RESID 14 (E): H 8.347 8.347 8.424 -0.077 RESID 15 (L): N 124.320 124.320 123.872 0.448 RESID 15 (L): HA 4.465 4.465 4.868 -0.403 RESID 15 (L): CA 53.561 53.561 51.434 2.127 RESID 15 (L): CB 40.371 40.371 43.736 -3.365 RESID 15 (L): H 9.075 9.075 8.603 0.472 RESID 16 (P): HA 4.256 4.256 4.330 -0.074 RESID 16 (P): C 176.513 176.513 176.275 0.238 RESID 16 (P): CA 65.263 65.263 64.682 0.581 RESID 16 (P): CB 31.678 31.678 31.288 0.390 RESID 17 (N): N 112.004 112.004 114.489 -2.485 RESID 17 (N): HA 4.544 4.544 4.636 -0.092 RESID 17 (N): C 176.680 176.680 176.136 0.544 RESID 17 (N): CA 52.734 52.734 52.909 -0.175 RESID 17 (N): CB 37.357 37.357 38.489 -1.131 RESID 17 (N): H 7.424 7.424 8.052 -0.628 RESID 18 (G): N 108.662 108.662 109.836 -1.174 RESID 18 (G): C 174.170 174.170 174.076 0.094 RESID 18 (G): CA 45.189 45.189 44.992 0.197 RESID 18 (G): H 8.209 8.209 7.805 0.404 RESID 19 (E): N 119.752 119.752 120.089 -0.337 RESID 19 (E): HA 4.478 4.478 4.499 -0.021 RESID 19 (E): C 176.133 176.133 175.910 0.223 RESID 19 (E): CA 55.160 55.160 55.539 -0.379 RESID 19 (E): CB 31.300 31.300 30.672 0.628 RESID 19 (E): H 7.613 7.613 8.074 -0.461 RESID 20 (Y): N 120.277 120.277 117.695 2.582 RESID 20 (Y): HA 4.203 4.203 4.553 -0.350 RESID 20 (Y): C 176.660 176.660 175.516 1.144 RESID 20 (Y): CA 61.120 61.120 60.138 0.982 RESID 20 (Y): CB 39.115 39.115 40.734 -1.619 RESID 20 (Y): H 8.691 8.691 8.647 0.044 RESID 21 (C): N 115.649 115.649 114.024 1.625 RESID 21 (C): HA 4.441 4.441 4.660 -0.219 RESID 21 (C): C 171.918 171.918 172.986 -1.068 RESID 21 (C): CA 55.104 55.104 56.924 -1.820 RESID 21 (C): CB 41.783 41.783 29.266 12.517 RESID 21 (C): H 8.051 8.051 7.566 0.485 RESID 22 (Y): N 120.251 120.251 122.867 -2.616 RESID 22 (Y): HA 4.916 4.916 4.699 0.217 RESID 22 (Y): C 174.482 174.482 176.691 -2.209 RESID 22 (Y): CA 55.333 55.333 56.971 -1.638 RESID 22 (Y): CB 37.509 37.509 38.781 -1.272 RESID 22 (Y): H 9.515 9.515 8.340 1.175 RESID 23 (T): N 117.046 117.046 118.824 -1.778 RESID 23 (T): HA 3.577 3.577 4.021 -0.444 RESID 23 (T): CA 60.603 60.603 61.672 -1.069 RESID 23 (T): CB 66.902 66.902 68.129 -1.226 RESID 23 (T): H 8.049 8.049 8.681 -0.632 RESID 24 (P): HA 3.813 3.813 4.362 -0.549 RESID 24 (P): C 176.768 176.768 177.010 -0.242 RESID 24 (P): CA 65.026 65.026 63.278 1.748 RESID 24 (P): CB 31.597 31.597 32.219 -0.622 RESID 25 (R): N 112.632 112.632 115.260 -2.628 RESID 25 (R): HA 3.738 3.738 3.950 -0.212 RESID 25 (R): C 175.661 175.661 174.644 1.017 RESID 25 (R): CA 59.482 59.482 57.592 1.890 RESID 25 (R): CB 27.713 27.713 28.626 -0.913 RESID 25 (R): H 9.026 9.026 8.901 0.125 RESID 26 (R): N 122.605 122.605 119.218 3.387 RESID 26 (R): HA 4.271 4.271 4.491 -0.220 RESID 26 (R): C 176.575 176.575 175.105 1.470 RESID 26 (R): CA 56.864 56.864 53.759 3.105 RESID 26 (R): CB 30.409 30.409 32.946 -2.537 RESID 26 (R): H 8.351 8.351 7.529 0.822 RESID 27 (R): N 123.927 123.927 125.673 -1.746 RESID 27 (R): HA 4.779 4.779 4.493 0.286 RESID 27 (R): C 175.533 175.533 175.748 -0.215 RESID 27 (R): CB 30.596 30.596 29.392 1.204 RESID 27 (R): H 8.488 8.488 8.541 -0.053 RESID 28 (C): N 117.880 117.880 123.674 -5.794 RESID 28 (C): HA 5.280 5.280 4.877 0.403 RESID 28 (C): C 173.693 173.693 173.878 -0.185 RESID 28 (C): CA 53.207 53.207 56.145 -2.938 RESID 28 (C): CB 48.562 48.562 31.215 17.347 RESID 28 (C): H 8.165 8.165 8.414 -0.249 RESID 29 (T): N 111.260 111.260 109.983 1.277 RESID 29 (T): HA 4.510 4.510 4.483 0.027 RESID 29 (T): C 174.605 174.605 174.200 0.405 RESID 29 (T): CA 61.935 61.935 62.556 -0.621 RESID 29 (T): CB 70.119 70.119 70.399 -0.280 RESID 29 (T): H 9.863 9.863 8.369 1.494 RESID 30 (S): N 116.499 116.499 118.061 -1.562 RESID 30 (S): HA 4.621 4.621 4.716 -0.095 RESID 30 (S): C 174.756 174.756 174.200 0.556 RESID 30 (S): CA 56.770 56.770 56.726 0.044 RESID 30 (S): CB 65.163 65.163 66.474 -1.311 RESID 30 (S): H 7.842 7.842 7.998 -0.156 RESID 31 (A): N 126.961 126.961 127.541 -0.580 RESID 31 (A): HA 3.803 3.803 4.203 -0.400 RESID 31 (A): C 178.519 178.519 178.086 0.433 RESID 31 (A): CA 55.677 55.677 54.497 1.180 RESID 31 (A): CB 17.686 17.686 18.574 -0.888 RESID 31 (A): H 9.143 9.143 8.796 0.347 RESID 32 (D): N 114.156 114.156 115.825 -1.669 RESID 32 (D): HA 4.434 4.434 4.458 -0.024 RESID 32 (D): C 178.382 178.382 177.413 0.969 RESID 32 (D): CA 56.149 56.149 56.550 -0.401 RESID 32 (D): CB 40.100 40.100 40.916 -0.816 RESID 32 (D): H 8.090 8.090 8.576 -0.486 RESID 33 (Q): N 116.824 116.824 117.087 -0.263 RESID 33 (Q): HA 3.863 3.863 4.194 -0.331 RESID 33 (Q): C 176.437 176.437 176.588 -0.151 RESID 33 (Q): CA 57.098 57.098 57.464 -0.366 RESID 33 (Q): CB 29.902 29.902 29.502 0.400 RESID 33 (Q): H 7.325 7.325 7.544 -0.219 RESID 34 (C): N 116.791 116.791 119.553 -2.762 RESID 34 (C): HA 4.988 4.988 4.231 0.757 RESID 34 (C): C 174.705 174.705 175.644 -0.939 RESID 34 (C): CA 54.699 54.699 59.187 -4.488 RESID 34 (C): CB 37.952 37.952 26.011 11.941 RESID 34 (C): H 7.392 7.392 8.072 -0.680 RESID 35 (C): N 120.838 120.838 129.088 -8.250 RESID 35 (C): HA 4.500 4.500 4.142 0.358 RESID 35 (C): C 172.770 172.770 174.925 -2.155 RESID 35 (C): CA 55.169 55.169 60.715 -5.546 RESID 35 (C): CB 40.170 40.170 27.085 13.085 RESID 35 (C): H 9.263 9.263 8.204 1.059 RESID 36 (R): N 120.291 120.291 128.318 -8.027 RESID 36 (R): HA 3.977 3.977 4.504 -0.527 RESID 36 (R): CA 53.859 53.859 55.214 -1.355 RESID 36 (R): CB 29.409 29.409 30.375 -0.966 RESID 36 (R): H 9.008 9.008 8.583 0.425 RESID 37 (P): HA 4.620 4.620 4.843 -0.223 RESID 37 (P): C 175.468 175.468 176.440 -0.972 RESID 37 (P): CA 61.922 61.922 62.417 -0.495 RESID 37 (P): CB 32.245 32.245 32.720 -0.475 RESID 38 (Y): N 120.939 120.939 121.396 -0.457 RESID 38 (Y): HA 4.019 4.019 4.147 -0.128 RESID 38 (Y): C 175.921 175.921 175.259 0.662 RESID 38 (Y): CA 60.973 60.973 60.912 0.061 RESID 38 (Y): CB 39.274 39.274 39.008 0.266 RESID 38 (Y): H 8.008 8.008 8.024 -0.016 RESID 39 (D): N 116.741 116.741 116.474 0.267 RESID 39 (D): HA 4.886 4.886 5.020 -0.134 RESID 39 (D): C 176.845 176.845 176.505 0.340 RESID 39 (D): CA 51.757 51.757 53.914 -2.157 RESID 39 (D): CB 40.339 40.339 42.005 -1.666 RESID 39 (D): H 8.488 8.488 8.081 0.407 RESID 40 (T): N 113.915 113.915 116.978 -3.063 RESID 40 (T): HA 4.350 4.350 4.341 0.009 RESID 40 (T): C 176.048 176.048 176.843 -0.795 RESID 40 (T): CA 63.336 63.336 64.698 -1.363 RESID 40 (T): CB 68.620 68.620 68.822 -0.202 RESID 40 (T): H 8.244 8.244 8.754 -0.510 RESID 41 (T): N 113.431 113.431 116.455 -3.024 RESID 41 (T): HA 4.506 4.506 4.268 0.238 RESID 41 (T): C 175.519 175.519 174.232 1.287 RESID 41 (T): CA 63.401 63.401 63.332 0.069 RESID 41 (T): CB 69.298 69.298 68.693 0.605 RESID 41 (T): H 8.547 8.547 8.165 0.382 RESID 42 (A): N 122.783 122.783 122.651 0.132 RESID 42 (A): HA 4.671 4.671 4.642 0.029 RESID 42 (A): C 176.849 176.849 175.331 1.518 RESID 42 (A): CA 51.909 51.909 51.802 0.107 RESID 42 (A): CB 21.954 21.954 20.615 1.339 RESID 42 (A): H 7.218 7.218 7.968 -0.750 RESID 43 (A): N 123.174 123.174 120.480 2.694 RESID 43 (A): HA 4.883 4.883 4.715 0.168 RESID 43 (A): C 173.998 173.998 174.870 -0.872 RESID 43 (A): CA 51.764 51.764 52.335 -0.571 RESID 43 (A): CB 23.357 23.357 20.582 2.775 RESID 43 (A): H 7.744 7.744 7.344 0.400 RESID 44 (F): N 114.138 114.138 114.114 0.024 RESID 44 (F): HA 5.230 5.230 5.060 0.170 RESID 44 (F): C 171.217 171.217 173.090 -1.873 RESID 44 (F): CA 56.190 56.190 56.281 -0.091 RESID 44 (F): CB 42.248 42.248 41.390 0.858 RESID 44 (F): H 9.001 9.001 7.696 1.305 RESID 45 (H): N 117.879 117.879 115.369 2.510 RESID 45 (H): HA 5.535 5.535 5.099 0.436 RESID 45 (H): C 173.904 173.904 174.153 -0.249 RESID 45 (H): CA 53.226 53.226 53.977 -0.751 RESID 45 (H): CB 35.631 35.631 33.169 2.462 RESID 45 (H): H 8.221 8.221 8.226 -0.005 RESID 46 (G): N 104.953 104.953 105.824 -0.871 RESID 46 (G): C 168.387 168.387 171.101 -2.714 RESID 46 (G): CA 44.804 44.804 45.239 -0.434 RESID 46 (G): H 7.605 7.605 7.833 -0.228 RESID 47 (C): N 117.423 117.423 121.492 -4.069 RESID 47 (C): HA 5.086 5.086 5.239 -0.153 RESID 47 (C): C 174.451 174.451 175.707 -1.256 RESID 47 (C): CA 54.199 54.199 58.101 -3.902 RESID 47 (C): CB 42.627 42.627 27.360 15.267 RESID 47 (C): H 8.417 8.417 8.563 -0.147 RESID 48 (G): N 113.477 113.477 115.247 -1.770 RESID 48 (G): C 173.222 173.222 171.536 1.686 RESID 48 (G): CA 46.863 46.863 45.784 1.079 RESID 48 (G): H 9.179 9.179 9.173 0.006 RESID 49 (R): N 124.846 124.846 119.017 5.829 RESID 49 (R): HA 4.885 4.885 4.721 0.164 RESID 49 (R): C 174.582 174.582 175.427 -0.845 RESID 49 (R): CA 54.256 54.256 55.564 -1.308 RESID 49 (R): CB 30.440 30.440 31.811 -1.371 RESID 49 (R): H 9.122 9.122 8.484 0.638 RESID 50 (I): N 115.179 115.179 118.011 -2.832 RESID 50 (I): HA 3.931 3.931 4.265 -0.334 RESID 50 (I): C 175.396 175.396 175.484 -0.088 RESID 50 (I): CA 62.264 62.264 61.067 1.197 RESID 50 (I): CB 38.319 38.319 38.758 -0.439 RESID 50 (I): H 7.717 7.717 8.541 -0.824 RESID 51 (W): N 120.956 120.956 122.958 -2.002 RESID 51 (W): HA 5.373 5.373 5.127 0.246 RESID 51 (W): CA 53.819 53.819 54.295 -0.476 RESID 51 (W): CB 30.432 30.432 29.459 0.973 RESID 51 (W): H 7.593 7.593 7.750 -0.157 RESID 52 (P): HA 4.187 4.187 4.338 -0.151 RESID 52 (P): C 178.771 178.771 178.157 0.614 RESID 52 (P): CA 66.379 66.379 64.943 1.436 RESID 52 (P): CB 32.088 32.088 32.287 -0.199 RESID 53 (K): N 117.078 117.078 118.783 -1.705 RESID 53 (K): HA 3.973 3.973 4.143 -0.170 RESID 53 (K): C 177.324 177.324 177.953 -0.629 RESID 53 (K): CA 59.885 59.885 59.671 0.214 RESID 53 (K): CB 33.461 33.461 32.174 1.287 RESID 53 (K): H 8.716 8.716 8.481 0.235 RESID 54 (D): N 117.718 117.718 117.336 0.382 RESID 54 (D): HA 4.505 4.505 4.510 -0.005 RESID 54 (D): C 178.760 178.760 178.122 0.638 RESID 54 (D): CA 56.871 56.871 56.851 0.020 RESID 54 (D): CB 41.683 41.683 40.575 1.108 RESID 54 (D): H 7.118 7.118 7.833 -0.715 RESID 55 (K): N 118.047 118.047 120.604 -2.557 RESID 55 (K): HA 3.979 3.979 4.062 -0.083 RESID 55 (K): C 179.406 179.406 178.939 0.467 RESID 55 (K): CA 59.239 59.239 59.187 0.052 RESID 55 (K): CB 32.767 32.767 32.739 0.028 RESID 55 (K): H 7.707 7.707 7.916 -0.209 RESID 56 (R): N 119.454 119.454 117.909 1.545 RESID 56 (R): HA 4.118 4.118 4.158 -0.040 RESID 56 (R): C 178.202 178.202 178.052 0.150 RESID 56 (R): CA 58.893 58.893 58.625 0.268 RESID 56 (R): CB 30.577 30.577 29.477 1.100 RESID 56 (R): H 8.357 8.357 7.805 0.552 RESID 57 (E): N 116.713 116.713 118.099 -1.386 RESID 57 (E): HA 4.092 4.092 4.341 -0.249 RESID 57 (E): CA 57.218 57.218 56.455 0.763 RESID 57 (E): CB 29.878 29.878 30.197 -0.319 RESID 57 (E): H 8.115 8.115 7.853 0.262 RESID 58 (K): N 115.386 115.386 116.933 -1.547 RESID 58 (K): HA 3.668 3.668 3.951 -0.283 RESID 58 (K): C 174.596 174.596 174.891 -0.295 RESID 58 (K): CA 57.062 57.062 57.054 0.008 RESID 58 (K): CB 29.015 29.015 30.018 -1.003 RESID 58 (K): H 7.752 7.752 7.943 -0.191 RESID 59 (V): N 117.088 117.088 120.501 -3.413 RESID 59 (V): HA 4.278 4.278 4.215 0.063 RESID 59 (V): C 173.825 173.825 173.717 0.108 RESID 59 (V): CA 60.867 60.867 59.492 1.375 RESID 59 (V): CB 35.120 35.120 33.493 1.627 RESID 59 (V): H 7.468 7.468 7.524 -0.056 RESID 60 (D): N 124.265 124.265 127.139 -2.874 RESID 60 (D): HA 4.510 4.510 4.531 -0.021 RESID 60 (D): C 176.358 176.358 175.514 0.844 RESID 60 (D): CA 54.875 54.875 54.340 0.535 RESID 60 (D): CB 42.428 42.428 40.900 1.528 RESID 60 (D): H 7.998 7.998 8.459 -0.461 RESID 61 (R): N 120.787 120.787 121.354 -0.567 RESID 61 (R): HA 5.348 5.348 4.983 0.365 RESID 61 (R): C 177.503 177.503 175.700 1.803 RESID 61 (R): CA 55.161 55.161 54.101 1.060 RESID 61 (R): CB 36.924 36.924 34.748 2.175 RESID 61 (R): H 9.166 9.166 8.368 0.798 RESID 62 (C): N 120.884 120.884 123.596 -2.712 RESID 62 (C): HA 5.537 5.537 4.720 0.817 RESID 62 (C): C 177.442 177.442 174.217 3.225 RESID 62 (C): CA 55.070 55.070 59.250 -4.180 RESID 62 (C): CB 38.199 38.199 26.382 11.817 RESID 62 (C): H 8.813 8.813 8.776 0.037 RESID 63 (Y): N 122.099 122.099 126.151 -4.052 RESID 63 (Y): HA 4.991 4.991 5.136 -0.145 RESID 63 (Y): C 173.066 173.066 173.152 -0.086 RESID 63 (Y): CA 56.849 56.849 55.462 1.387 RESID 63 (Y): CB 42.027 42.027 41.126 0.901 RESID 63 (Y): H 9.065 9.065 8.343 0.722 RESID 64 (I): N 119.909 119.909 119.954 -0.045 RESID 64 (I): HA 4.835 4.835 4.504 0.331 RESID 64 (I): C 175.853 175.853 174.722 1.131 RESID 64 (I): CB 41.912 41.912 41.350 0.562 RESID 64 (I): H 8.471 8.471 7.906 0.565 RESID 65 (C): N 121.445 121.445 124.903 -3.458 RESID 65 (C): HA 5.627 5.627 5.077 0.550 RESID 65 (C): C 173.189 173.189 173.946 -0.757 RESID 65 (C): CA 55.479 55.479 57.072 -1.593 RESID 65 (C): CB 49.868 49.868 31.335 18.533 RESID 65 (C): H 8.227 8.227 8.276 -0.049 RESID 66 (N): N 116.965 116.965 119.855 -2.890 RESID 66 (N): HA 4.867 4.867 4.929 -0.062 RESID 66 (N): C 176.131 176.131 177.294 -1.163 RESID 66 (N): CA 52.671 52.671 51.466 1.205 RESID 66 (N): CB 37.047 37.047 39.233 -2.186 RESID 66 (N): H 8.851 8.851 8.270 0.581 RESID 67 (N): N 120.024 120.024 118.588 1.436 RESID 67 (N): HA 4.628 4.628 4.610 0.018 RESID 67 (N): C 177.594 177.594 176.375 1.219 RESID 67 (N): CA 56.696 56.696 56.692 0.004 RESID 67 (N): CB 37.563 37.563 38.039 -0.476 RESID 67 (N): H 8.034 8.034 8.931 -0.897 RESID 68 (E): N 116.745 116.745 118.970 -2.225 RESID 68 (E): HA 4.133 4.133 4.305 -0.172 RESID 68 (E): C 175.401 175.401 176.132 -0.731 RESID 68 (E): CA 57.911 57.911 56.549 1.362 RESID 68 (E): CB 29.601 29.601 29.159 0.442 RESID 68 (E): H 9.147 9.147 8.434 0.713 RESID 69 (K): N 116.160 116.160 116.236 -0.076 RESID 69 (K): HA 3.672 3.672 4.222 -0.550 RESID 69 (K): C 175.378 175.378 176.512 -1.134 RESID 69 (K): CA 58.499 58.499 57.708 0.791 RESID 69 (K): CB 28.959 28.959 30.409 -1.450 RESID 69 (K): H 8.460 8.460 8.345 0.115 RESID 70 (T): N 108.541 108.541 109.707 -1.166 RESID 70 (T): HA 4.359 4.359 4.302 0.057 RESID 70 (T): C 175.227 175.227 174.453 0.774 RESID 70 (T): CA 61.566 61.566 62.923 -1.357 RESID 70 (T): CB 70.002 70.002 69.918 0.084 RESID 70 (T): H 8.603 8.603 8.202 0.401 RESID 71 (L): N 125.002 125.002 121.859 3.143 RESID 71 (L): HA 4.709 4.709 4.695 0.014 RESID 71 (L): C 174.270 174.270 174.567 -0.297 RESID 71 (L): CA 55.425 55.425 54.358 1.067 RESID 71 (L): CB 44.679 44.679 45.203 -0.524 RESID 71 (L): H 7.928 7.928 7.868 0.060 RESID 72 (C): N 122.098 122.098 119.926 2.172 RESID 72 (C): HA 5.864 5.864 5.139 0.725 RESID 72 (C): C 174.001 174.001 174.350 -0.349 RESID 72 (C): CA 55.301 55.301 57.647 -2.346 RESID 72 (C): CB 51.331 51.331 32.257 19.074 RESID 72 (C): H 8.595 8.595 8.658 -0.063 RESID 73 (T): N 113.928 113.928 116.264 -2.336 RESID 73 (T): HA 4.224 4.224 4.310 -0.086 RESID 73 (T): C 173.785 173.785 175.178 -1.393 RESID 73 (T): CA 63.047 63.047 62.998 0.049 RESID 73 (T): CB 70.775 70.775 69.458 1.317 RESID 73 (T): H 8.975 8.975 8.459 0.516 RESID 74 (S): N 116.660 116.660 118.064 -1.404 RESID 74 (S): HA 4.353 4.353 4.239 0.114 RESID 74 (S): C 175.264 175.264 176.134 -0.870 RESID 74 (S): CA 58.287 58.287 58.058 0.229 RESID 74 (S): CB 64.606 64.606 64.353 0.253 RESID 74 (S): H 8.285 8.285 8.402 -0.117 RESID 75 (V): N 121.894 121.894 124.682 -2.788 RESID 75 (V): HA 3.700 3.700 2.867 0.833 RESID 75 (V): C 174.200 174.200 175.482 -1.282 RESID 75 (V): CA 62.391 62.391 64.139 -1.748 RESID 75 (V): CB 32.342 32.342 31.612 0.730 RESID 75 (V): H 7.632 7.632 8.127 -0.495 N HA C CA CB H RESID 3 (P): ----- -0.111 0.903 0.145 -0.208 ----- RESID 4 (S): -1.842 -0.113 0.045 0.874 -1.615 0.373 RESID 5 (A): 1.512 0.186 -0.330 -1.313 0.344 -0.105 RESID 6 (D): 1.529 -0.013 -0.863 -0.812 0.133 -0.171 RESID 7 (Q): 0.516 0.048 -0.533 0.529 0.535 -0.034 RESID 8 (V): -1.744 0.153 -0.958 -1.130 -0.392 0.216 RESID 9 (R): 0.139 -0.212 1.276 1.504 -0.207 -0.278 RESID 10 (Y): 5.300 -0.104 -0.840 -1.095 0.254 -0.233 RESID 11 (N): 0.237 0.072 0.209 ----- -2.479 0.006 RESID 12 (Y): 7.052 0.207 -2.984 -1.089 0.132 0.482 RESID 13 (T): 5.010 -0.119 -0.651 0.213 -1.131 -1.182 RESID 14 (E): 1.782 -0.397 1.771 2.336 -1.070 -0.077 RESID 15 (L): 0.448 -0.403 ----- 2.127 -3.365 0.472 RESID 16 (P): ----- -0.074 0.238 0.581 0.390 ----- RESID 17 (N): -2.485 -0.092 0.544 -0.175 -1.131 -0.628 RESID 18 (G): -1.174 ----- 0.094 0.197 ----- 0.404 RESID 19 (E): -0.337 -0.021 0.223 -0.379 0.628 -0.461 RESID 20 (Y): 2.582 -0.350 1.144 0.982 -1.619 0.044 RESID 21 (C): 1.625 -0.219 -1.068 -1.820 12.517 0.485 RESID 22 (Y): -2.616 0.217 -2.209 -1.638 -1.272 1.175 RESID 23 (T): -1.778 -0.444 ----- -1.069 -1.226 -0.632 RESID 24 (P): ----- -0.549 -0.242 1.748 -0.622 ----- RESID 25 (R): -2.628 -0.212 1.017 1.890 -0.913 0.125 RESID 26 (R): 3.387 -0.220 1.470 3.105 -2.537 0.822 RESID 27 (R): -1.746 0.286 -0.215 ----- 1.204 -0.053 RESID 28 (C): -5.794 0.403 -0.185 -2.938 17.347 -0.249 RESID 29 (T): 1.277 0.027 0.405 -0.621 -0.280 1.494 RESID 30 (S): -1.562 -0.095 0.556 0.044 -1.311 -0.156 RESID 31 (A): -0.580 -0.400 0.433 1.180 -0.888 0.347 RESID 32 (D): -1.669 -0.024 0.969 -0.401 -0.816 -0.486 RESID 33 (Q): -0.263 -0.331 -0.151 -0.366 0.400 -0.219 RESID 34 (C): -2.762 0.757 -0.939 -4.488 11.941 -0.680 RESID 35 (C): -8.250 0.358 -2.155 -5.546 13.085 1.059 RESID 36 (R): -8.027 -0.527 ----- -1.355 -0.966 0.425 RESID 37 (P): ----- -0.223 -0.972 -0.495 -0.475 ----- RESID 38 (Y): -0.457 -0.128 0.662 0.061 0.266 -0.016 RESID 39 (D): 0.267 -0.134 0.340 -2.157 -1.666 0.407 RESID 40 (T): -3.063 0.009 -0.795 -1.363 -0.202 -0.510 RESID 41 (T): -3.024 0.238 1.287 0.069 0.605 0.382 RESID 42 (A): 0.132 0.029 1.518 0.107 1.339 -0.750 RESID 43 (A): 2.694 0.168 -0.872 -0.571 2.775 0.400 RESID 44 (F): 0.024 0.170 -1.873 -0.091 0.858 1.305 RESID 45 (H): 2.510 0.436 -0.249 -0.751 2.462 -0.005 RESID 46 (G): -0.871 ----- -2.714 -0.434 ----- -0.228 RESID 47 (C): -4.069 -0.153 -1.256 -3.902 15.267 -0.147 RESID 48 (G): -1.770 ----- 1.686 1.079 ----- 0.006 RESID 49 (R): 5.829 0.164 -0.845 -1.308 -1.371 0.638 RESID 50 (I): -2.832 -0.334 -0.088 1.197 -0.439 -0.824 RESID 51 (W): -2.002 0.246 ----- -0.476 0.973 -0.157 RESID 52 (P): ----- -0.151 0.614 1.436 -0.199 ----- RESID 53 (K): -1.705 -0.170 -0.629 0.214 1.287 0.235 RESID 54 (D): 0.382 -0.005 0.638 0.020 1.108 -0.715 RESID 55 (K): -2.557 -0.083 0.467 0.052 0.028 -0.209 RESID 56 (R): 1.545 -0.040 0.150 0.268 1.100 0.552 RESID 57 (E): -1.386 -0.249 ----- 0.763 -0.319 0.262 RESID 58 (K): -1.547 -0.283 -0.295 0.008 -1.003 -0.191 RESID 59 (V): -3.413 0.063 0.108 1.375 1.627 -0.056 RESID 60 (D): -2.874 -0.021 0.844 0.535 1.528 -0.461 RESID 61 (R): -0.567 0.365 1.803 1.060 2.175 0.798 RESID 62 (C): -2.712 0.817 3.225 -4.180 11.817 0.037 RESID 63 (Y): -4.052 -0.145 -0.086 1.387 0.901 0.722 RESID 64 (I): -0.045 0.331 1.131 ----- 0.562 0.565 RESID 65 (C): -3.458 0.550 -0.757 -1.593 18.533 -0.049 RESID 66 (N): -2.890 -0.062 -1.163 1.205 -2.186 0.581 RESID 67 (N): 1.436 0.018 1.219 0.004 -0.476 -0.897 RESID 68 (E): -2.225 -0.172 -0.731 1.362 0.442 0.713 RESID 69 (K): -0.076 -0.550 -1.134 0.791 -1.450 0.115 RESID 70 (T): -1.166 0.057 0.774 -1.357 0.084 0.401 RESID 71 (L): 3.143 0.014 -0.297 1.067 -0.524 0.060 RESID 72 (C): 2.172 0.725 -0.349 -2.346 19.074 -0.063 RESID 73 (T): -2.336 -0.086 -1.393 0.049 1.317 0.516 RESID 74 (S): -1.404 0.114 -0.870 0.229 0.253 -0.117 RESID 75 (V): -2.788 0.833 -1.282 -1.748 0.730 -0.495 DATA CS_STAT_INFO N RMS: 2.881 ppm Count: 69 Average Difference: 0.655 +/- 2.826 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 77 Average Difference: -0.005 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.127 ppm Count: 68 Average Difference: 0.077 +/- 1.133 ppm DATA CS_STAT_INFO CA RMS: 1.588 ppm Count: 71 Average Difference: 0.237 +/- 1.581 ppm DATA CS_STAT_INFO CB RMS: 5.233 ppm Count: 71 Average Difference: -1.570 +/- 5.028 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 69 Average Difference: -0.082 +/- 0.533 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.088 117.088 116.070 1.018 RESID 2 (T): HA 4.647 4.647 4.820 -0.173 RESID 2 (T): CA 60.100 60.100 59.490 0.610 RESID 2 (T): CB 69.896 69.896 70.063 -0.167 RESID 2 (T): H 8.589 8.589 7.850 0.739 RESID 3 (P): HA 4.491 4.491 4.982 -0.491 RESID 3 (P): C 176.612 176.612 175.519 1.093 RESID 3 (P): CA 63.242 63.242 62.280 0.962 RESID 3 (P): CB 32.265 32.265 32.737 -0.472 RESID 4 (S): N 115.809 115.809 115.530 0.279 RESID 4 (S): HA 4.462 4.462 4.549 -0.087 RESID 4 (S): C 174.858 174.858 174.700 0.158 RESID 4 (S): CA 58.094 58.094 57.279 0.815 RESID 4 (S): CB 64.309 64.309 65.257 -0.948 RESID 4 (S): H 8.221 8.221 8.079 0.142 RESID 5 (A): N 125.967 125.967 124.627 1.340 RESID 5 (A): HA 4.222 4.222 4.131 0.091 RESID 5 (A): C 178.703 178.703 178.648 0.055 RESID 5 (A): CA 53.717 53.717 54.802 -1.085 RESID 5 (A): CB 18.682 18.682 18.405 0.277 RESID 5 (A): H 8.586 8.586 8.704 -0.118 RESID 6 (D): N 118.445 118.445 116.906 1.539 RESID 6 (D): HA 4.389 4.389 4.449 -0.060 RESID 6 (D): C 177.831 177.831 178.331 -0.500 RESID 6 (D): CA 55.739 55.739 56.299 -0.560 RESID 6 (D): CB 40.830 40.830 40.760 0.070 RESID 6 (D): H 8.241 8.241 8.408 -0.167 RESID 7 (Q): N 117.860 117.860 117.583 0.277 RESID 7 (Q): HA 4.212 4.212 4.189 0.023 RESID 7 (Q): C 176.776 176.776 177.027 -0.251 RESID 7 (Q): CA 58.131 58.131 58.106 0.025 RESID 7 (Q): CB 29.842 29.842 29.404 0.438 RESID 7 (Q): H 8.210 8.210 8.163 0.047 RESID 8 (V): N 108.579 108.579 110.174 -1.595 RESID 8 (V): HA 4.378 4.378 4.260 0.118 RESID 8 (V): C 174.825 174.825 175.628 -0.803 RESID 8 (V): CA 59.994 59.994 61.336 -1.342 RESID 8 (V): CB 30.694 30.694 30.206 0.488 RESID 8 (V): H 7.275 7.275 7.107 0.168 RESID 9 (R): N 121.186 121.186 121.828 -0.642 RESID 9 (R): HA 4.185 4.185 4.372 -0.187 RESID 9 (R): C 176.196 176.196 175.165 1.031 RESID 9 (R): CA 57.023 57.023 55.916 1.107 RESID 9 (R): CB 31.469 31.469 31.458 0.011 RESID 9 (R): H 7.196 7.196 7.434 -0.238 RESID 10 (Y): N 119.087 119.087 113.826 5.261 RESID 10 (Y): HA 5.083 5.083 5.103 -0.020 RESID 10 (Y): C 173.055 173.055 173.785 -0.730 RESID 10 (Y): CA 54.637 54.637 55.854 -1.217 RESID 10 (Y): CB 41.175 41.175 40.890 0.285 RESID 10 (Y): H 7.599 7.599 7.878 -0.279 RESID 11 (N): N 118.812 118.812 118.622 0.190 RESID 11 (N): HA 4.760 4.760 4.703 0.057 RESID 11 (N): C 174.212 174.212 174.049 0.163 RESID 11 (N): CB 39.171 39.171 41.639 -2.468 RESID 11 (N): H 8.605 8.605 8.760 -0.155 RESID 12 (Y): N 130.156 130.156 123.003 7.153 RESID 12 (Y): HA 4.892 4.892 4.700 0.192 RESID 12 (Y): C 173.280 173.280 176.056 -2.776 RESID 12 (Y): CA 57.951 57.951 58.731 -0.780 RESID 12 (Y): CB 38.465 38.465 38.528 -0.063 RESID 12 (Y): H 9.064 9.064 8.564 0.500 RESID 13 (T): N 122.015 122.015 116.964 5.051 RESID 13 (T): HA 4.554 4.554 4.650 -0.096 RESID 13 (T): C 172.136 172.136 173.030 -0.894 RESID 13 (T): CA 60.106 60.106 59.797 0.309 RESID 13 (T): CB 70.333 70.333 71.690 -1.357 RESID 13 (T): H 7.546 7.546 8.598 -1.052 RESID 14 (E): N 122.711 122.711 120.821 1.890 RESID 14 (E): HA 3.777 3.777 4.077 -0.300 RESID 14 (E): C 177.329 177.329 175.508 1.821 RESID 14 (E): CA 57.385 57.385 55.072 2.313 RESID 14 (E): CB 30.200 30.200 31.318 -1.118 RESID 14 (E): H 8.347 8.347 8.425 -0.078 RESID 15 (L): N 124.320 124.320 123.481 0.839 RESID 15 (L): HA 4.465 4.465 4.897 -0.432 RESID 15 (L): CA 53.561 53.561 51.522 2.039 RESID 15 (L): CB 40.371 40.371 44.068 -3.697 RESID 15 (L): H 9.075 9.075 8.592 0.483 RESID 16 (P): HA 4.256 4.256 4.332 -0.076 RESID 16 (P): C 176.513 176.513 176.279 0.234 RESID 16 (P): CA 65.263 65.263 64.659 0.604 RESID 16 (P): CB 31.678 31.678 31.316 0.362 RESID 17 (N): N 112.004 112.004 114.555 -2.551 RESID 17 (N): HA 4.544 4.544 4.641 -0.097 RESID 17 (N): C 176.680 176.680 176.158 0.522 RESID 17 (N): CA 52.734 52.734 52.890 -0.156 RESID 17 (N): CB 37.357 37.357 38.410 -1.053 RESID 17 (N): H 7.424 7.424 8.058 -0.634 RESID 18 (G): N 108.662 108.662 109.672 -1.010 RESID 18 (G): C 174.170 174.170 174.202 -0.032 RESID 18 (G): CA 45.189 45.189 45.100 0.089 RESID 18 (G): H 8.209 8.209 7.837 0.372 RESID 19 (E): N 119.752 119.752 120.061 -0.309 RESID 19 (E): HA 4.478 4.478 4.546 -0.068 RESID 19 (E): C 176.133 176.133 175.945 0.188 RESID 19 (E): CA 55.160 55.160 54.901 0.259 RESID 19 (E): CB 31.300 31.300 30.513 0.787 RESID 19 (E): H 7.613 7.613 8.105 -0.492 RESID 20 (Y): N 120.277 120.277 118.558 1.719 RESID 20 (Y): HA 4.203 4.203 4.514 -0.311 RESID 20 (Y): C 176.660 176.660 175.725 0.935 RESID 20 (Y): CA 61.120 61.120 60.088 1.032 RESID 20 (Y): CB 39.115 39.115 40.413 -1.298 RESID 20 (Y): H 8.691 8.691 8.532 0.159 RESID 21 (C): N 115.649 115.649 112.664 2.985 RESID 21 (C): HA 4.441 4.441 4.562 -0.121 RESID 21 (C): C 171.918 171.918 172.883 -0.965 RESID 21 (C): CA 55.104 55.104 57.356 -2.252 RESID 21 (C): CB 41.783 41.783 28.960 12.823 RESID 21 (C): H 8.051 8.051 7.595 0.456 RESID 22 (Y): N 120.251 120.251 122.140 -1.889 RESID 22 (Y): HA 4.916 4.916 4.741 0.175 RESID 22 (Y): C 174.482 174.482 176.489 -2.007 RESID 22 (Y): CA 55.333 55.333 57.130 -1.797 RESID 22 (Y): CB 37.509 37.509 38.769 -1.260 RESID 22 (Y): H 9.515 9.515 8.810 0.705 RESID 23 (T): N 117.046 117.046 118.020 -0.974 RESID 23 (T): HA 3.577 3.577 4.055 -0.478 RESID 23 (T): CA 60.603 60.603 61.169 -0.566 RESID 23 (T): CB 66.902 66.902 68.417 -1.515 RESID 23 (T): H 8.049 8.049 8.619 -0.570 RESID 24 (P): HA 3.813 3.813 4.185 -0.372 RESID 24 (P): C 176.768 176.768 176.927 -0.159 RESID 24 (P): CA 65.026 65.026 63.201 1.825 RESID 24 (P): CB 31.597 31.597 32.160 -0.563 RESID 25 (R): N 112.632 112.632 112.806 -0.174 RESID 25 (R): HA 3.738 3.738 3.923 -0.185 RESID 25 (R): C 175.661 175.661 174.860 0.801 RESID 25 (R): CA 59.482 59.482 57.775 1.707 RESID 25 (R): CB 27.713 27.713 27.959 -0.246 RESID 25 (R): H 9.026 9.026 8.872 0.154 RESID 26 (R): N 122.605 122.605 119.039 3.566 RESID 26 (R): HA 4.271 4.271 4.487 -0.216 RESID 26 (R): C 176.575 176.575 174.957 1.618 RESID 26 (R): CA 56.864 56.864 53.782 3.083 RESID 26 (R): CB 30.409 30.409 33.519 -3.110 RESID 26 (R): H 8.351 8.351 7.572 0.779 RESID 27 (R): N 123.927 123.927 123.776 0.151 RESID 27 (R): HA 4.779 4.779 4.120 0.659 RESID 27 (R): C 175.533 175.533 175.542 -0.009 RESID 27 (R): CB 30.596 30.596 29.466 1.129 RESID 27 (R): H 8.488 8.488 8.491 -0.003 RESID 28 (C): N 117.880 117.880 124.025 -6.145 RESID 28 (C): HA 5.280 5.280 4.831 0.449 RESID 28 (C): C 173.693 173.693 173.607 0.086 RESID 28 (C): CA 53.207 53.207 56.395 -3.188 RESID 28 (C): CB 48.562 48.562 31.136 17.426 RESID 28 (C): H 8.165 8.165 8.521 -0.356 RESID 29 (T): N 111.260 111.260 110.183 1.077 RESID 29 (T): HA 4.510 4.510 4.424 0.086 RESID 29 (T): C 174.605 174.605 174.302 0.303 RESID 29 (T): CA 61.935 61.935 62.032 -0.097 RESID 29 (T): CB 70.119 70.119 69.960 0.159 RESID 29 (T): H 9.863 9.863 8.360 1.503 RESID 30 (S): N 116.499 116.499 118.304 -1.805 RESID 30 (S): HA 4.621 4.621 4.744 -0.123 RESID 30 (S): C 174.756 174.756 174.145 0.611 RESID 30 (S): CA 56.770 56.770 56.385 0.386 RESID 30 (S): CB 65.163 65.163 66.287 -1.124 RESID 30 (S): H 7.842 7.842 8.041 -0.199 RESID 31 (A): N 126.961 126.961 128.746 -1.785 RESID 31 (A): HA 3.803 3.803 4.122 -0.319 RESID 31 (A): C 178.519 178.519 178.188 0.331 RESID 31 (A): CA 55.677 55.677 54.554 1.123 RESID 31 (A): CB 17.686 17.686 18.518 -0.832 RESID 31 (A): H 9.143 9.143 8.860 0.283 RESID 32 (D): N 114.156 114.156 116.312 -2.156 RESID 32 (D): HA 4.434 4.434 4.416 0.018 RESID 32 (D): C 178.382 178.382 177.582 0.800 RESID 32 (D): CA 56.149 56.149 56.442 -0.293 RESID 32 (D): CB 40.100 40.100 40.708 -0.608 RESID 32 (D): H 8.090 8.090 8.538 -0.448 RESID 33 (Q): N 116.824 116.824 116.746 0.078 RESID 33 (Q): HA 3.863 3.863 4.120 -0.257 RESID 33 (Q): C 176.437 176.437 176.852 -0.415 RESID 33 (Q): CA 57.098 57.098 57.304 -0.206 RESID 33 (Q): CB 29.902 29.902 29.353 0.549 RESID 33 (Q): H 7.325 7.325 7.645 -0.320 RESID 34 (C): N 116.791 116.791 120.628 -3.837 RESID 34 (C): HA 4.988 4.988 4.359 0.629 RESID 34 (C): C 174.705 174.705 175.313 -0.608 RESID 34 (C): CA 54.699 54.699 59.102 -4.403 RESID 34 (C): CB 37.952 37.952 26.267 11.685 RESID 34 (C): H 7.392 7.392 7.417 -0.025 RESID 35 (C): N 120.838 120.838 129.217 -8.379 RESID 35 (C): HA 4.500 4.500 4.164 0.336 RESID 35 (C): C 172.770 172.770 175.220 -2.450 RESID 35 (C): CA 55.169 55.169 60.348 -5.179 RESID 35 (C): CB 40.170 40.170 26.026 14.144 RESID 35 (C): H 9.263 9.263 8.195 1.068 RESID 36 (R): N 120.291 120.291 125.587 -5.296 RESID 36 (R): HA 3.977 3.977 4.490 -0.513 RESID 36 (R): CA 53.859 53.859 54.850 -0.991 RESID 36 (R): CB 29.409 29.409 30.611 -1.202 RESID 36 (R): H 9.008 9.008 8.529 0.479 RESID 37 (P): HA 4.620 4.620 4.845 -0.225 RESID 37 (P): C 175.468 175.468 176.158 -0.690 RESID 37 (P): CA 61.922 61.922 62.480 -0.558 RESID 37 (P): CB 32.245 32.245 32.698 -0.453 RESID 38 (Y): N 120.939 120.939 120.895 0.044 RESID 38 (Y): HA 4.019 4.019 4.162 -0.143 RESID 38 (Y): C 175.921 175.921 175.288 0.633 RESID 38 (Y): CA 60.973 60.973 60.762 0.211 RESID 38 (Y): CB 39.274 39.274 39.089 0.185 RESID 38 (Y): H 8.008 8.008 7.974 0.034 RESID 39 (D): N 116.741 116.741 116.831 -0.090 RESID 39 (D): HA 4.886 4.886 5.007 -0.121 RESID 39 (D): C 176.845 176.845 176.068 0.777 RESID 39 (D): CA 51.757 51.757 54.056 -2.299 RESID 39 (D): CB 40.339 40.339 42.778 -2.439 RESID 39 (D): H 8.488 8.488 8.093 0.395 RESID 40 (T): N 113.915 113.915 113.841 0.074 RESID 40 (T): HA 4.350 4.350 4.427 -0.077 RESID 40 (T): C 176.048 176.048 175.539 0.509 RESID 40 (T): CA 63.336 63.336 64.136 -0.800 RESID 40 (T): CB 68.620 68.620 69.007 -0.387 RESID 40 (T): H 8.244 8.244 8.476 -0.232 RESID 41 (T): N 113.431 113.431 113.163 0.268 RESID 41 (T): HA 4.506 4.506 4.341 0.165 RESID 41 (T): C 175.519 175.519 174.162 1.357 RESID 41 (T): CA 63.401 63.401 61.892 1.509 RESID 41 (T): CB 69.298 69.298 69.013 0.285 RESID 41 (T): H 8.547 8.547 7.723 0.824 RESID 42 (A): N 122.783 122.783 122.281 0.502 RESID 42 (A): HA 4.671 4.671 4.660 0.011 RESID 42 (A): C 176.849 176.849 175.804 1.045 RESID 42 (A): CA 51.909 51.909 52.546 -0.637 RESID 42 (A): CB 21.954 21.954 21.200 0.754 RESID 42 (A): H 7.218 7.218 8.072 -0.854 RESID 43 (A): N 123.174 123.174 118.565 4.609 RESID 43 (A): HA 4.883 4.883 5.042 -0.159 RESID 43 (A): C 173.998 173.998 174.854 -0.856 RESID 43 (A): CA 51.764 51.764 51.516 0.248 RESID 43 (A): CB 23.357 23.357 21.659 1.698 RESID 43 (A): H 7.744 7.744 8.126 -0.382 RESID 44 (F): N 114.138 114.138 113.805 0.333 RESID 44 (F): HA 5.230 5.230 5.327 -0.097 RESID 44 (F): C 171.217 171.217 173.394 -2.177 RESID 44 (F): CA 56.190 56.190 55.460 0.730 RESID 44 (F): CB 42.248 42.248 41.448 0.800 RESID 44 (F): H 9.001 9.001 8.317 0.684 RESID 45 (H): N 117.879 117.879 115.534 2.345 RESID 45 (H): HA 5.535 5.535 5.071 0.464 RESID 45 (H): C 173.904 173.904 174.119 -0.215 RESID 45 (H): CA 53.226 53.226 53.945 -0.719 RESID 45 (H): CB 35.631 35.631 33.169 2.462 RESID 45 (H): H 8.221 8.221 8.296 -0.075 RESID 46 (G): N 104.953 104.953 106.040 -1.087 RESID 46 (G): C 168.387 168.387 171.015 -2.628 RESID 46 (G): CA 44.804 44.804 45.135 -0.331 RESID 46 (G): H 7.605 7.605 7.828 -0.223 RESID 47 (C): N 117.423 117.423 121.527 -4.104 RESID 47 (C): HA 5.086 5.086 5.405 -0.319 RESID 47 (C): C 174.451 174.451 175.578 -1.127 RESID 47 (C): CA 54.199 54.199 57.996 -3.797 RESID 47 (C): CB 42.627 42.627 27.826 14.802 RESID 47 (C): H 8.417 8.417 8.508 -0.091 RESID 48 (G): N 113.477 113.477 113.040 0.437 RESID 48 (G): C 173.222 173.222 171.722 1.500 RESID 48 (G): CA 46.863 46.863 45.360 1.503 RESID 48 (G): H 9.179 9.179 9.224 -0.045 RESID 49 (R): N 124.846 124.846 119.682 5.164 RESID 49 (R): HA 4.885 4.885 4.715 0.170 RESID 49 (R): C 174.582 174.582 175.138 -0.556 RESID 49 (R): CA 54.256 54.256 55.487 -1.231 RESID 49 (R): CB 30.440 30.440 30.535 -0.095 RESID 49 (R): H 9.122 9.122 8.371 0.751 RESID 50 (I): N 115.179 115.179 118.031 -2.852 RESID 50 (I): HA 3.931 3.931 4.065 -0.134 RESID 50 (I): C 175.396 175.396 175.637 -0.241 RESID 50 (I): CA 62.264 62.264 61.511 0.752 RESID 50 (I): CB 38.319 38.319 38.150 0.169 RESID 50 (I): H 7.717 7.717 8.420 -0.703 RESID 51 (W): N 120.956 120.956 121.839 -0.883 RESID 51 (W): HA 5.373 5.373 5.051 0.322 RESID 51 (W): CA 53.819 53.819 53.988 -0.169 RESID 51 (W): CB 30.432 30.432 30.047 0.385 RESID 51 (W): H 7.593 7.593 7.408 0.185 RESID 52 (P): HA 4.187 4.187 4.326 -0.139 RESID 52 (P): C 178.771 178.771 177.962 0.809 RESID 52 (P): CA 66.379 66.379 64.847 1.532 RESID 52 (P): CB 32.088 32.088 32.176 -0.088 RESID 53 (K): N 117.078 117.078 117.730 -0.652 RESID 53 (K): HA 3.973 3.973 4.206 -0.233 RESID 53 (K): C 177.324 177.324 178.734 -1.410 RESID 53 (K): CA 59.885 59.885 58.777 1.108 RESID 53 (K): CB 33.461 33.461 31.554 1.907 RESID 53 (K): H 8.716 8.716 8.716 0.000 RESID 54 (D): N 117.718 117.718 119.878 -2.160 RESID 54 (D): HA 4.505 4.505 4.841 -0.336 RESID 54 (D): C 178.760 178.760 178.140 0.620 RESID 54 (D): CA 56.871 56.871 57.031 -0.160 RESID 54 (D): CB 41.683 41.683 40.853 0.830 RESID 54 (D): H 7.118 7.118 7.789 -0.671 RESID 55 (K): N 118.047 118.047 119.953 -1.906 RESID 55 (K): HA 3.979 3.979 4.081 -0.102 RESID 55 (K): C 179.406 179.406 179.285 0.121 RESID 55 (K): CA 59.239 59.239 59.710 -0.471 RESID 55 (K): CB 32.767 32.767 32.623 0.144 RESID 55 (K): H 7.707 7.707 7.438 0.269 RESID 56 (R): N 119.454 119.454 118.925 0.529 RESID 56 (R): HA 4.118 4.118 4.145 -0.027 RESID 56 (R): C 178.202 178.202 177.644 0.558 RESID 56 (R): CA 58.893 58.893 58.675 0.218 RESID 56 (R): CB 30.577 30.577 29.725 0.852 RESID 56 (R): H 8.357 8.357 7.820 0.537 RESID 57 (E): N 116.713 116.713 118.309 -1.596 RESID 57 (E): HA 4.092 4.092 4.347 -0.255 RESID 57 (E): CA 57.218 57.218 56.509 0.709 RESID 57 (E): CB 29.878 29.878 30.251 -0.373 RESID 57 (E): H 8.115 8.115 7.691 0.424 RESID 58 (K): N 115.386 115.386 117.107 -1.721 RESID 58 (K): HA 3.668 3.668 3.957 -0.289 RESID 58 (K): C 174.596 174.596 174.951 -0.355 RESID 58 (K): CA 57.062 57.062 57.277 -0.215 RESID 58 (K): CB 29.015 29.015 29.744 -0.729 RESID 58 (K): H 7.752 7.752 8.016 -0.264 RESID 59 (V): N 117.088 117.088 118.146 -1.058 RESID 59 (V): HA 4.278 4.278 4.279 -0.001 RESID 59 (V): C 173.825 173.825 173.590 0.235 RESID 59 (V): CA 60.867 60.867 61.139 -0.272 RESID 59 (V): CB 35.120 35.120 35.368 -0.248 RESID 59 (V): H 7.468 7.468 7.547 -0.079 RESID 60 (D): N 124.265 124.265 129.872 -5.607 RESID 60 (D): HA 4.510 4.510 4.734 -0.224 RESID 60 (D): C 176.358 176.358 175.714 0.644 RESID 60 (D): CA 54.875 54.875 55.261 -0.386 RESID 60 (D): CB 42.428 42.428 40.984 1.444 RESID 60 (D): H 7.998 7.998 8.618 -0.620 RESID 61 (R): N 120.787 120.787 123.848 -3.061 RESID 61 (R): HA 5.348 5.348 5.167 0.181 RESID 61 (R): C 177.503 177.503 175.502 2.001 RESID 61 (R): CA 55.161 55.161 53.998 1.163 RESID 61 (R): CB 36.924 36.924 34.261 2.663 RESID 61 (R): H 9.166 9.166 9.062 0.104 RESID 62 (C): N 120.884 120.884 120.683 0.201 RESID 62 (C): HA 5.537 5.537 4.663 0.874 RESID 62 (C): C 177.442 177.442 174.233 3.209 RESID 62 (C): CA 55.070 55.070 59.062 -3.992 RESID 62 (C): CB 38.199 38.199 26.625 11.574 RESID 62 (C): H 8.813 8.813 8.589 0.224 RESID 63 (Y): N 122.099 122.099 125.190 -3.091 RESID 63 (Y): HA 4.991 4.991 5.092 -0.101 RESID 63 (Y): C 173.066 173.066 172.985 0.081 RESID 63 (Y): CA 56.849 56.849 55.751 1.098 RESID 63 (Y): CB 42.027 42.027 40.865 1.162 RESID 63 (Y): H 9.065 9.065 8.076 0.989 RESID 64 (I): N 119.909 119.909 120.588 -0.679 RESID 64 (I): HA 4.835 4.835 4.470 0.365 RESID 64 (I): C 175.853 175.853 174.731 1.122 RESID 64 (I): CB 41.912 41.912 40.944 0.968 RESID 64 (I): H 8.471 8.471 7.865 0.606 RESID 65 (C): N 121.445 121.445 125.636 -4.191 RESID 65 (C): HA 5.627 5.627 5.120 0.507 RESID 65 (C): C 173.189 173.189 174.367 -1.178 RESID 65 (C): CA 55.479 55.479 57.154 -1.675 RESID 65 (C): CB 49.868 49.868 30.756 19.112 RESID 65 (C): H 8.227 8.227 8.138 0.089 RESID 66 (N): N 116.965 116.965 121.254 -4.289 RESID 66 (N): HA 4.867 4.867 4.788 0.079 RESID 66 (N): C 176.131 176.131 177.287 -1.156 RESID 66 (N): CA 52.671 52.671 52.320 0.351 RESID 66 (N): CB 37.047 37.047 38.872 -1.825 RESID 66 (N): H 8.851 8.851 8.259 0.592 RESID 67 (N): N 120.024 120.024 118.499 1.525 RESID 67 (N): HA 4.628 4.628 4.762 -0.134 RESID 67 (N): C 177.594 177.594 176.336 1.258 RESID 67 (N): CA 56.696 56.696 55.575 1.121 RESID 67 (N): CB 37.563 37.563 38.219 -0.656 RESID 67 (N): H 8.034 8.034 9.038 -1.004 RESID 68 (E): N 116.745 116.745 117.085 -0.340 RESID 68 (E): HA 4.133 4.133 4.374 -0.241 RESID 68 (E): C 175.401 175.401 175.636 -0.235 RESID 68 (E): CA 57.911 57.911 56.723 1.188 RESID 68 (E): CB 29.601 29.601 29.598 0.003 RESID 68 (E): H 9.147 9.147 8.273 0.874 RESID 69 (K): N 116.160 116.160 116.635 -0.475 RESID 69 (K): HA 3.672 3.672 4.220 -0.548 RESID 69 (K): C 175.378 175.378 176.643 -1.265 RESID 69 (K): CA 58.499 58.499 57.761 0.738 RESID 69 (K): CB 28.959 28.959 30.207 -1.248 RESID 69 (K): H 8.460 8.460 8.225 0.235 RESID 70 (T): N 108.541 108.541 109.141 -0.600 RESID 70 (T): HA 4.359 4.359 4.275 0.084 RESID 70 (T): C 175.227 175.227 174.484 0.743 RESID 70 (T): CA 61.566 61.566 63.094 -1.528 RESID 70 (T): CB 70.002 70.002 70.016 -0.014 RESID 70 (T): H 8.603 8.603 8.220 0.383 RESID 71 (L): N 125.002 125.002 122.407 2.595 RESID 71 (L): HA 4.709 4.709 4.659 0.050 RESID 71 (L): C 174.270 174.270 174.401 -0.131 RESID 71 (L): CA 55.425 55.425 54.550 0.875 RESID 71 (L): CB 44.679 44.679 45.102 -0.423 RESID 71 (L): H 7.928 7.928 7.819 0.109 RESID 72 (C): N 122.098 122.098 120.202 1.896 RESID 72 (C): HA 5.864 5.864 5.221 0.643 RESID 72 (C): C 174.001 174.001 174.545 -0.544 RESID 72 (C): CA 55.301 55.301 57.573 -2.272 RESID 72 (C): CB 51.331 51.331 32.172 19.160 RESID 72 (C): H 8.595 8.595 8.660 -0.065 RESID 73 (T): N 113.928 113.928 115.066 -1.138 RESID 73 (T): HA 4.224 4.224 4.332 -0.108 RESID 73 (T): C 173.785 173.785 174.971 -1.186 RESID 73 (T): CA 63.047 63.047 62.870 0.177 RESID 73 (T): CB 70.775 70.775 69.444 1.331 RESID 73 (T): H 8.975 8.975 8.592 0.383 RESID 74 (S): N 116.660 116.660 116.079 0.581 RESID 74 (S): HA 4.353 4.353 4.189 0.164 RESID 74 (S): C 175.264 175.264 175.666 -0.402 RESID 74 (S): CA 58.287 58.287 58.277 0.010 RESID 74 (S): CB 64.606 64.606 63.853 0.753 RESID 74 (S): H 8.285 8.285 8.554 -0.269 RESID 75 (V): N 121.894 121.894 120.516 1.378 RESID 75 (V): HA 3.700 3.700 3.231 0.469 RESID 75 (V): C 174.200 174.200 174.878 -0.678 RESID 75 (V): CA 62.391 62.391 62.441 -0.050 RESID 75 (V): CB 32.342 32.342 31.813 0.529 RESID 75 (V): H 7.632 7.632 8.207 -0.575 N HA C CA CB H RESID 3 (P): ----- -0.491 1.093 0.962 -0.472 ----- RESID 4 (S): 0.279 -0.087 0.158 0.815 -0.948 0.142 RESID 5 (A): 1.340 0.091 0.055 -1.085 0.277 -0.118 RESID 6 (D): 1.539 -0.060 -0.500 -0.560 0.070 -0.167 RESID 7 (Q): 0.277 0.023 -0.251 0.025 0.438 0.047 RESID 8 (V): -1.595 0.118 -0.803 -1.342 0.488 0.168 RESID 9 (R): -0.642 -0.187 1.031 1.107 0.011 -0.238 RESID 10 (Y): 5.261 -0.020 -0.730 -1.217 0.285 -0.279 RESID 11 (N): 0.190 0.057 0.163 ----- -2.468 -0.155 RESID 12 (Y): 7.153 0.192 -2.776 -0.780 -0.063 0.500 RESID 13 (T): 5.051 -0.096 -0.894 0.309 -1.357 -1.052 RESID 14 (E): 1.890 -0.300 1.821 2.313 -1.118 -0.078 RESID 15 (L): 0.839 -0.432 ----- 2.039 -3.697 0.483 RESID 16 (P): ----- -0.076 0.234 0.604 0.362 ----- RESID 17 (N): -2.551 -0.097 0.522 -0.156 -1.053 -0.634 RESID 18 (G): -1.010 ----- -0.032 0.089 ----- 0.372 RESID 19 (E): -0.309 -0.068 0.188 0.259 0.787 -0.492 RESID 20 (Y): 1.719 -0.311 0.935 1.032 -1.298 0.159 RESID 21 (C): 2.985 -0.121 -0.965 -2.252 12.823 0.456 RESID 22 (Y): -1.889 0.175 -2.007 -1.797 -1.260 0.705 RESID 23 (T): -0.974 -0.478 ----- -0.566 -1.515 -0.570 RESID 24 (P): ----- -0.372 -0.159 1.825 -0.563 ----- RESID 25 (R): -0.174 -0.185 0.801 1.707 -0.246 0.154 RESID 26 (R): 3.566 -0.216 1.618 3.083 -3.110 0.779 RESID 27 (R): 0.151 0.659 -0.009 ----- 1.129 -0.003 RESID 28 (C): -6.145 0.449 0.086 -3.188 17.426 -0.356 RESID 29 (T): 1.077 0.086 0.303 -0.097 0.159 1.503 RESID 30 (S): -1.805 -0.123 0.611 0.386 -1.124 -0.199 RESID 31 (A): -1.785 -0.319 0.331 1.123 -0.832 0.283 RESID 32 (D): -2.156 0.018 0.800 -0.293 -0.608 -0.448 RESID 33 (Q): 0.078 -0.257 -0.415 -0.206 0.549 -0.320 RESID 34 (C): -3.837 0.629 -0.608 -4.403 11.685 -0.025 RESID 35 (C): -8.379 0.336 -2.450 -5.179 14.144 1.068 RESID 36 (R): -5.296 -0.513 ----- -0.991 -1.202 0.479 RESID 37 (P): ----- -0.225 -0.690 -0.558 -0.453 ----- RESID 38 (Y): 0.044 -0.143 0.633 0.211 0.185 0.034 RESID 39 (D): -0.090 -0.121 0.777 -2.299 -2.439 0.395 RESID 40 (T): 0.074 -0.077 0.509 -0.800 -0.387 -0.232 RESID 41 (T): 0.268 0.165 1.357 1.509 0.285 0.824 RESID 42 (A): 0.502 0.011 1.045 -0.637 0.754 -0.854 RESID 43 (A): 4.609 -0.159 -0.856 0.248 1.698 -0.382 RESID 44 (F): 0.333 -0.097 -2.177 0.730 0.800 0.684 RESID 45 (H): 2.345 0.464 -0.215 -0.719 2.462 -0.075 RESID 46 (G): -1.087 ----- -2.628 -0.331 ----- -0.223 RESID 47 (C): -4.104 -0.319 -1.127 -3.797 14.802 -0.091 RESID 48 (G): 0.437 ----- 1.500 1.503 ----- -0.045 RESID 49 (R): 5.164 0.170 -0.556 -1.231 -0.095 0.751 RESID 50 (I): -2.852 -0.134 -0.241 0.752 0.169 -0.703 RESID 51 (W): -0.883 0.322 ----- -0.169 0.385 0.185 RESID 52 (P): ----- -0.139 0.809 1.532 -0.088 ----- RESID 53 (K): -0.652 -0.233 -1.410 1.108 1.907 0.000 RESID 54 (D): -2.160 -0.336 0.620 -0.160 0.830 -0.671 RESID 55 (K): -1.906 -0.102 0.121 -0.471 0.144 0.269 RESID 56 (R): 0.529 -0.027 0.558 0.218 0.852 0.537 RESID 57 (E): -1.596 -0.255 ----- 0.709 -0.373 0.424 RESID 58 (K): -1.721 -0.289 -0.355 -0.215 -0.729 -0.264 RESID 59 (V): -1.058 -0.001 0.235 -0.272 -0.248 -0.079 RESID 60 (D): -5.607 -0.224 0.644 -0.386 1.444 -0.620 RESID 61 (R): -3.061 0.181 2.001 1.163 2.663 0.104 RESID 62 (C): 0.201 0.874 3.209 -3.992 11.574 0.224 RESID 63 (Y): -3.091 -0.101 0.081 1.098 1.162 0.989 RESID 64 (I): -0.679 0.365 1.122 ----- 0.968 0.606 RESID 65 (C): -4.191 0.507 -1.178 -1.675 19.112 0.089 RESID 66 (N): -4.289 0.079 -1.156 0.351 -1.825 0.592 RESID 67 (N): 1.525 -0.134 1.258 1.121 -0.656 -1.004 RESID 68 (E): -0.340 -0.241 -0.235 1.188 0.003 0.874 RESID 69 (K): -0.475 -0.548 -1.265 0.738 -1.248 0.235 RESID 70 (T): -0.600 0.084 0.743 -1.528 -0.014 0.383 RESID 71 (L): 2.595 0.050 -0.131 0.875 -0.423 0.109 RESID 72 (C): 1.896 0.643 -0.544 -2.272 19.160 -0.065 RESID 73 (T): -1.138 -0.108 -1.186 0.177 1.331 0.383 RESID 74 (S): 0.581 0.164 -0.402 0.010 0.753 -0.269 RESID 75 (V): 1.378 0.469 -0.678 -0.050 0.529 -0.575 DATA CS_STAT_INFO N RMS: 2.738 ppm Count: 69 Average Difference: 0.337 +/- 2.737 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 77 Average Difference: 0.023 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.100 ppm Count: 68 Average Difference: 0.024 +/- 1.108 ppm DATA CS_STAT_INFO CA RMS: 1.545 ppm Count: 71 Average Difference: 0.171 +/- 1.547 ppm DATA CS_STAT_INFO CB RMS: 5.280 ppm Count: 71 Average Difference: -1.585 +/- 5.073 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 69 Average Difference: -0.079 +/- 0.511 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.088 117.088 116.695 0.393 RESID 2 (T): HA 4.647 4.647 4.595 0.052 RESID 2 (T): CA 60.100 60.100 60.091 0.009 RESID 2 (T): CB 69.896 69.896 69.401 0.495 RESID 2 (T): H 8.589 8.589 8.017 0.572 RESID 3 (P): HA 4.491 4.491 4.537 -0.046 RESID 3 (P): C 176.612 176.612 175.552 1.060 RESID 3 (P): CA 63.242 63.242 63.016 0.226 RESID 3 (P): CB 32.265 32.265 32.434 -0.169 RESID 4 (S): N 115.809 115.809 117.217 -1.408 RESID 4 (S): HA 4.462 4.462 4.600 -0.138 RESID 4 (S): C 174.858 174.858 174.794 0.064 RESID 4 (S): CA 58.094 58.094 57.152 0.942 RESID 4 (S): CB 64.309 64.309 66.017 -1.708 RESID 4 (S): H 8.221 8.221 7.842 0.379 RESID 5 (A): N 125.967 125.967 124.133 1.834 RESID 5 (A): HA 4.222 4.222 4.158 0.064 RESID 5 (A): C 178.703 178.703 178.574 0.129 RESID 5 (A): CA 53.717 53.717 54.689 -0.972 RESID 5 (A): CB 18.682 18.682 18.367 0.315 RESID 5 (A): H 8.586 8.586 8.721 -0.135 RESID 6 (D): N 118.445 118.445 117.224 1.221 RESID 6 (D): HA 4.389 4.389 4.470 -0.081 RESID 6 (D): C 177.831 177.831 178.454 -0.623 RESID 6 (D): CA 55.739 55.739 56.278 -0.539 RESID 6 (D): CB 40.830 40.830 40.538 0.292 RESID 6 (D): H 8.241 8.241 8.409 -0.168 RESID 7 (Q): N 117.860 117.860 117.443 0.417 RESID 7 (Q): HA 4.212 4.212 4.252 -0.040 RESID 7 (Q): C 176.776 176.776 177.444 -0.668 RESID 7 (Q): CA 58.131 58.131 57.841 0.290 RESID 7 (Q): CB 29.842 29.842 29.269 0.573 RESID 7 (Q): H 8.210 8.210 7.915 0.295 RESID 8 (V): N 108.579 108.579 110.932 -2.353 RESID 8 (V): HA 4.378 4.378 4.259 0.119 RESID 8 (V): C 174.825 174.825 175.596 -0.771 RESID 8 (V): CA 59.994 59.994 61.290 -1.296 RESID 8 (V): CB 30.694 30.694 30.391 0.303 RESID 8 (V): H 7.275 7.275 7.125 0.150 RESID 9 (R): N 121.186 121.186 121.628 -0.442 RESID 9 (R): HA 4.185 4.185 4.476 -0.291 RESID 9 (R): C 176.196 176.196 175.526 0.670 RESID 9 (R): CA 57.023 57.023 55.539 1.484 RESID 9 (R): CB 31.469 31.469 31.732 -0.263 RESID 9 (R): H 7.196 7.196 7.462 -0.266 RESID 10 (Y): N 119.087 119.087 115.997 3.090 RESID 10 (Y): HA 5.083 5.083 5.089 -0.006 RESID 10 (Y): C 173.055 173.055 174.267 -1.212 RESID 10 (Y): CA 54.637 54.637 56.086 -1.449 RESID 10 (Y): CB 41.175 41.175 41.601 -0.426 RESID 10 (Y): H 7.599 7.599 8.081 -0.482 RESID 11 (N): N 118.812 118.812 118.087 0.725 RESID 11 (N): HA 4.760 4.760 4.746 0.014 RESID 11 (N): C 174.212 174.212 173.758 0.454 RESID 11 (N): CB 39.171 39.171 41.208 -2.037 RESID 11 (N): H 8.605 8.605 8.632 -0.027 RESID 12 (Y): N 130.156 130.156 120.906 9.250 RESID 12 (Y): HA 4.892 4.892 4.682 0.210 RESID 12 (Y): C 173.280 173.280 176.711 -3.431 RESID 12 (Y): CA 57.951 57.951 59.475 -1.524 RESID 12 (Y): CB 38.465 38.465 39.130 -0.665 RESID 12 (Y): H 9.064 9.064 8.695 0.369 RESID 13 (T): N 122.015 122.015 116.407 5.608 RESID 13 (T): HA 4.554 4.554 4.691 -0.137 RESID 13 (T): C 172.136 172.136 172.449 -0.313 RESID 13 (T): CA 60.106 60.106 59.763 0.343 RESID 13 (T): CB 70.333 70.333 71.328 -0.995 RESID 13 (T): H 7.546 7.546 8.591 -1.045 RESID 14 (E): N 122.711 122.711 120.664 2.047 RESID 14 (E): HA 3.777 3.777 4.053 -0.276 RESID 14 (E): C 177.329 177.329 175.355 1.974 RESID 14 (E): CA 57.385 57.385 55.813 1.572 RESID 14 (E): CB 30.200 30.200 30.997 -0.797 RESID 14 (E): H 8.347 8.347 8.402 -0.055 RESID 15 (L): N 124.320 124.320 124.476 -0.156 RESID 15 (L): HA 4.465 4.465 4.735 -0.270 RESID 15 (L): CA 53.561 53.561 51.879 1.682 RESID 15 (L): CB 40.371 40.371 42.922 -2.551 RESID 15 (L): H 9.075 9.075 8.662 0.413 RESID 16 (P): HA 4.256 4.256 4.279 -0.023 RESID 16 (P): C 176.513 176.513 176.477 0.036 RESID 16 (P): CA 65.263 65.263 64.865 0.398 RESID 16 (P): CB 31.678 31.678 31.678 -0.000 RESID 17 (N): N 112.004 112.004 114.731 -2.727 RESID 17 (N): HA 4.544 4.544 4.584 -0.040 RESID 17 (N): C 176.680 176.680 175.887 0.793 RESID 17 (N): CA 52.734 52.734 52.847 -0.113 RESID 17 (N): CB 37.357 37.357 37.422 -0.065 RESID 17 (N): H 7.424 7.424 7.895 -0.471 RESID 18 (G): N 108.662 108.662 106.450 2.212 RESID 18 (G): C 174.170 174.170 174.493 -0.323 RESID 18 (G): CA 45.189 45.189 45.065 0.124 RESID 18 (G): H 8.209 8.209 7.726 0.483 RESID 19 (E): N 119.752 119.752 120.863 -1.111 RESID 19 (E): HA 4.478 4.478 4.588 -0.110 RESID 19 (E): C 176.133 176.133 175.902 0.231 RESID 19 (E): CA 55.160 55.160 53.823 1.337 RESID 19 (E): CB 31.300 31.300 30.515 0.785 RESID 19 (E): H 7.613 7.613 8.155 -0.542 RESID 20 (Y): N 120.277 120.277 118.607 1.670 RESID 20 (Y): HA 4.203 4.203 4.483 -0.280 RESID 20 (Y): C 176.660 176.660 175.741 0.919 RESID 20 (Y): CA 61.120 61.120 60.055 1.065 RESID 20 (Y): CB 39.115 39.115 40.471 -1.356 RESID 20 (Y): H 8.691 8.691 8.499 0.192 RESID 21 (C): N 115.649 115.649 112.486 3.163 RESID 21 (C): HA 4.441 4.441 4.467 -0.026 RESID 21 (C): C 171.918 171.918 172.528 -0.610 RESID 21 (C): CA 55.104 55.104 57.283 -2.179 RESID 21 (C): CB 41.783 41.783 28.903 12.880 RESID 21 (C): H 8.051 8.051 7.390 0.661 RESID 22 (Y): N 120.251 120.251 121.413 -1.162 RESID 22 (Y): HA 4.916 4.916 4.759 0.157 RESID 22 (Y): C 174.482 174.482 176.386 -1.904 RESID 22 (Y): CA 55.333 55.333 55.943 -0.610 RESID 22 (Y): CB 37.509 37.509 39.360 -1.851 RESID 22 (Y): H 9.515 9.515 8.286 1.229 RESID 23 (T): N 117.046 117.046 118.685 -1.639 RESID 23 (T): HA 3.577 3.577 3.929 -0.351 RESID 23 (T): CA 60.603 60.603 61.554 -0.951 RESID 23 (T): CB 66.902 66.902 68.184 -1.282 RESID 23 (T): H 8.049 8.049 8.637 -0.588 RESID 24 (P): HA 3.813 3.813 4.296 -0.483 RESID 24 (P): C 176.768 176.768 177.089 -0.321 RESID 24 (P): CA 65.026 65.026 63.296 1.730 RESID 24 (P): CB 31.597 31.597 32.241 -0.644 RESID 25 (R): N 112.632 112.632 115.811 -3.179 RESID 25 (R): HA 3.738 3.738 3.942 -0.204 RESID 25 (R): C 175.661 175.661 174.578 1.083 RESID 25 (R): CA 59.482 59.482 57.614 1.868 RESID 25 (R): CB 27.713 27.713 28.737 -1.024 RESID 25 (R): H 9.026 9.026 8.912 0.114 RESID 26 (R): N 122.605 122.605 118.721 3.884 RESID 26 (R): HA 4.271 4.271 4.506 -0.235 RESID 26 (R): C 176.575 176.575 174.955 1.620 RESID 26 (R): CA 56.864 56.864 53.787 3.077 RESID 26 (R): CB 30.409 30.409 33.362 -2.953 RESID 26 (R): H 8.351 8.351 7.544 0.807 RESID 27 (R): N 123.927 123.927 124.332 -0.405 RESID 27 (R): HA 4.779 4.779 4.208 0.571 RESID 27 (R): C 175.533 175.533 175.658 -0.125 RESID 27 (R): CB 30.596 30.596 29.998 0.598 RESID 27 (R): H 8.488 8.488 8.474 0.014 RESID 28 (C): N 117.880 117.880 121.563 -3.683 RESID 28 (C): HA 5.280 5.280 4.663 0.617 RESID 28 (C): C 173.693 173.693 172.866 0.827 RESID 28 (C): CA 53.207 53.207 56.486 -3.279 RESID 28 (C): CB 48.562 48.562 30.770 17.792 RESID 28 (C): H 8.165 8.165 8.756 -0.591 RESID 29 (T): N 111.260 111.260 113.263 -2.003 RESID 29 (T): HA 4.510 4.510 4.485 0.025 RESID 29 (T): C 174.605 174.605 174.586 0.019 RESID 29 (T): CA 61.935 61.935 62.041 -0.106 RESID 29 (T): CB 70.119 70.119 69.943 0.176 RESID 29 (T): H 9.863 9.863 8.485 1.378 RESID 30 (S): N 116.499 116.499 117.385 -0.886 RESID 30 (S): HA 4.621 4.621 4.759 -0.138 RESID 30 (S): C 174.756 174.756 173.763 0.993 RESID 30 (S): CA 56.770 56.770 56.481 0.289 RESID 30 (S): CB 65.163 65.163 66.049 -0.886 RESID 30 (S): H 7.842 7.842 8.156 -0.314 RESID 31 (A): N 126.961 126.961 129.147 -2.186 RESID 31 (A): HA 3.803 3.803 4.187 -0.384 RESID 31 (A): C 178.519 178.519 179.088 -0.569 RESID 31 (A): CA 55.677 55.677 54.831 0.846 RESID 31 (A): CB 17.686 17.686 18.461 -0.775 RESID 31 (A): H 9.143 9.143 8.944 0.199 RESID 32 (D): N 114.156 114.156 116.341 -2.185 RESID 32 (D): HA 4.434 4.434 4.355 0.079 RESID 32 (D): C 178.382 178.382 177.432 0.950 RESID 32 (D): CA 56.149 56.149 56.463 -0.314 RESID 32 (D): CB 40.100 40.100 40.690 -0.590 RESID 32 (D): H 8.090 8.090 8.650 -0.560 RESID 33 (Q): N 116.824 116.824 116.883 -0.059 RESID 33 (Q): HA 3.863 3.863 4.027 -0.164 RESID 33 (Q): C 176.437 176.437 176.503 -0.066 RESID 33 (Q): CA 57.098 57.098 57.616 -0.518 RESID 33 (Q): CB 29.902 29.902 29.213 0.689 RESID 33 (Q): H 7.325 7.325 7.501 -0.176 RESID 34 (C): N 116.791 116.791 118.868 -2.077 RESID 34 (C): HA 4.988 4.988 4.190 0.798 RESID 34 (C): C 174.705 174.705 175.633 -0.928 RESID 34 (C): CA 54.699 54.699 59.004 -4.305 RESID 34 (C): CB 37.952 37.952 26.086 11.866 RESID 34 (C): H 7.392 7.392 8.007 -0.615 RESID 35 (C): N 120.838 120.838 129.100 -8.262 RESID 35 (C): HA 4.500 4.500 4.082 0.418 RESID 35 (C): C 172.770 172.770 175.102 -2.332 RESID 35 (C): CA 55.169 55.169 60.544 -5.375 RESID 35 (C): CB 40.170 40.170 26.559 13.611 RESID 35 (C): H 9.263 9.263 8.225 1.038 RESID 36 (R): N 120.291 120.291 128.832 -8.541 RESID 36 (R): HA 3.977 3.977 4.383 -0.406 RESID 36 (R): CA 53.859 53.859 55.807 -1.948 RESID 36 (R): CB 29.409 29.409 30.361 -0.952 RESID 36 (R): H 9.008 9.008 8.559 0.450 RESID 37 (P): HA 4.620 4.620 4.822 -0.202 RESID 37 (P): C 175.468 175.468 176.377 -0.909 RESID 37 (P): CA 61.922 61.922 62.546 -0.624 RESID 37 (P): CB 32.245 32.245 32.746 -0.501 RESID 38 (Y): N 120.939 120.939 121.068 -0.129 RESID 38 (Y): HA 4.019 4.019 4.199 -0.180 RESID 38 (Y): C 175.921 175.921 175.609 0.312 RESID 38 (Y): CA 60.973 60.973 61.012 -0.039 RESID 38 (Y): CB 39.274 39.274 39.027 0.247 RESID 38 (Y): H 8.008 8.008 8.328 -0.320 RESID 39 (D): N 116.741 116.741 116.184 0.557 RESID 39 (D): HA 4.886 4.886 4.955 -0.069 RESID 39 (D): C 176.845 176.845 176.936 -0.091 RESID 39 (D): CA 51.757 51.757 53.461 -1.704 RESID 39 (D): CB 40.339 40.339 41.364 -1.025 RESID 39 (D): H 8.488 8.488 8.077 0.411 RESID 40 (T): N 113.915 113.915 117.145 -3.230 RESID 40 (T): HA 4.350 4.350 4.434 -0.084 RESID 40 (T): C 176.048 176.048 176.474 -0.426 RESID 40 (T): CA 63.336 63.336 65.021 -1.685 RESID 40 (T): CB 68.620 68.620 68.849 -0.229 RESID 40 (T): H 8.244 8.244 8.684 -0.440 RESID 41 (T): N 113.431 113.431 114.685 -1.254 RESID 41 (T): HA 4.506 4.506 4.289 0.217 RESID 41 (T): C 175.519 175.519 174.940 0.579 RESID 41 (T): CA 63.401 63.401 64.108 -0.707 RESID 41 (T): CB 69.298 69.298 68.874 0.424 RESID 41 (T): H 8.547 8.547 7.953 0.594 RESID 42 (A): N 122.783 122.783 121.941 0.842 RESID 42 (A): HA 4.671 4.671 4.706 -0.035 RESID 42 (A): C 176.849 176.849 175.362 1.487 RESID 42 (A): CA 51.909 51.909 51.484 0.425 RESID 42 (A): CB 21.954 21.954 20.084 1.870 RESID 42 (A): H 7.218 7.218 8.145 -0.927 RESID 43 (A): N 123.174 123.174 120.484 2.690 RESID 43 (A): HA 4.883 4.883 4.940 -0.057 RESID 43 (A): C 173.998 173.998 174.883 -0.885 RESID 43 (A): CA 51.764 51.764 52.385 -0.621 RESID 43 (A): CB 23.357 23.357 20.696 2.661 RESID 43 (A): H 7.744 7.744 7.369 0.375 RESID 44 (F): N 114.138 114.138 115.213 -1.075 RESID 44 (F): HA 5.230 5.230 5.068 0.162 RESID 44 (F): C 171.217 171.217 173.125 -1.908 RESID 44 (F): CA 56.190 56.190 56.048 0.141 RESID 44 (F): CB 42.248 42.248 41.589 0.659 RESID 44 (F): H 9.001 9.001 7.870 1.131 RESID 45 (H): N 117.879 117.879 115.312 2.567 RESID 45 (H): HA 5.535 5.535 5.030 0.505 RESID 45 (H): C 173.904 173.904 174.133 -0.229 RESID 45 (H): CA 53.226 53.226 53.919 -0.693 RESID 45 (H): CB 35.631 35.631 33.108 2.522 RESID 45 (H): H 8.221 8.221 8.189 0.032 RESID 46 (G): N 104.953 104.953 106.818 -1.865 RESID 46 (G): C 168.387 168.387 171.274 -2.887 RESID 46 (G): CA 44.804 44.804 45.150 -0.346 RESID 46 (G): H 7.605 7.605 7.685 -0.080 RESID 47 (C): N 117.423 117.423 121.691 -4.268 RESID 47 (C): HA 5.086 5.086 5.397 -0.311 RESID 47 (C): C 174.451 174.451 175.061 -0.610 RESID 47 (C): CA 54.199 54.199 58.310 -4.111 RESID 47 (C): CB 42.627 42.627 27.711 14.916 RESID 47 (C): H 8.417 8.417 8.695 -0.278 RESID 48 (G): N 113.477 113.477 114.544 -1.067 RESID 48 (G): C 173.222 173.222 171.516 1.706 RESID 48 (G): CA 46.863 46.863 45.645 1.218 RESID 48 (G): H 9.179 9.179 9.022 0.157 RESID 49 (R): N 124.846 124.846 119.110 5.736 RESID 49 (R): HA 4.885 4.885 4.664 0.221 RESID 49 (R): C 174.582 174.582 175.808 -1.226 RESID 49 (R): CA 54.256 54.256 55.770 -1.514 RESID 49 (R): CB 30.440 30.440 31.450 -1.010 RESID 49 (R): H 9.122 9.122 8.480 0.642 RESID 50 (I): N 115.179 115.179 118.622 -3.443 RESID 50 (I): HA 3.931 3.931 4.250 -0.319 RESID 50 (I): C 175.396 175.396 175.731 -0.335 RESID 50 (I): CA 62.264 62.264 61.415 0.849 RESID 50 (I): CB 38.319 38.319 38.794 -0.475 RESID 50 (I): H 7.717 7.717 8.725 -1.008 RESID 51 (W): N 120.956 120.956 123.118 -2.162 RESID 51 (W): HA 5.373 5.373 5.072 0.301 RESID 51 (W): CA 53.819 53.819 54.492 -0.673 RESID 51 (W): CB 30.432 30.432 29.271 1.161 RESID 51 (W): H 7.593 7.593 7.744 -0.151 RESID 52 (P): HA 4.187 4.187 4.321 -0.134 RESID 52 (P): C 178.771 178.771 178.191 0.580 RESID 52 (P): CA 66.379 66.379 64.988 1.391 RESID 52 (P): CB 32.088 32.088 32.352 -0.264 RESID 53 (K): N 117.078 117.078 119.123 -2.045 RESID 53 (K): HA 3.973 3.973 4.149 -0.176 RESID 53 (K): C 177.324 177.324 178.340 -1.016 RESID 53 (K): CA 59.885 59.885 59.666 0.219 RESID 53 (K): CB 33.461 33.461 32.280 1.181 RESID 53 (K): H 8.716 8.716 8.417 0.299 RESID 54 (D): N 117.718 117.718 118.571 -0.853 RESID 54 (D): HA 4.505 4.505 4.478 0.027 RESID 54 (D): C 178.760 178.760 178.309 0.451 RESID 54 (D): CA 56.871 56.871 56.876 -0.005 RESID 54 (D): CB 41.683 41.683 40.270 1.413 RESID 54 (D): H 7.118 7.118 8.485 -1.367 RESID 55 (K): N 118.047 118.047 120.351 -2.304 RESID 55 (K): HA 3.979 3.979 3.948 0.031 RESID 55 (K): C 179.406 179.406 179.183 0.223 RESID 55 (K): CA 59.239 59.239 59.376 -0.137 RESID 55 (K): CB 32.767 32.767 32.392 0.374 RESID 55 (K): H 7.707 7.707 7.591 0.116 RESID 56 (R): N 119.454 119.454 117.517 1.937 RESID 56 (R): HA 4.118 4.118 4.159 -0.041 RESID 56 (R): C 178.202 178.202 177.738 0.464 RESID 56 (R): CA 58.893 58.893 58.502 0.391 RESID 56 (R): CB 30.577 30.577 30.117 0.460 RESID 56 (R): H 8.357 8.357 7.729 0.628 RESID 57 (E): N 116.713 116.713 117.295 -0.582 RESID 57 (E): HA 4.092 4.092 4.351 -0.259 RESID 57 (E): CA 57.218 57.218 56.519 0.699 RESID 57 (E): CB 29.878 29.878 30.384 -0.506 RESID 57 (E): H 8.115 8.115 7.614 0.501 RESID 58 (K): N 115.386 115.386 116.912 -1.526 RESID 58 (K): HA 3.668 3.668 4.026 -0.358 RESID 58 (K): C 174.596 174.596 174.962 -0.366 RESID 58 (K): CA 57.062 57.062 56.723 0.339 RESID 58 (K): CB 29.015 29.015 30.132 -1.117 RESID 58 (K): H 7.752 7.752 7.882 -0.130 RESID 59 (V): N 117.088 117.088 119.424 -2.336 RESID 59 (V): HA 4.278 4.278 4.251 0.027 RESID 59 (V): C 173.825 173.825 173.955 -0.130 RESID 59 (V): CA 60.867 60.867 59.889 0.978 RESID 59 (V): CB 35.120 35.120 33.959 1.161 RESID 59 (V): H 7.468 7.468 7.446 0.022 RESID 60 (D): N 124.265 124.265 129.773 -5.508 RESID 60 (D): HA 4.510 4.510 4.812 -0.302 RESID 60 (D): C 176.358 176.358 175.276 1.082 RESID 60 (D): CA 54.875 54.875 54.621 0.254 RESID 60 (D): CB 42.428 42.428 40.947 1.481 RESID 60 (D): H 7.998 7.998 8.533 -0.535 RESID 61 (R): N 120.787 120.787 123.157 -2.370 RESID 61 (R): HA 5.348 5.348 5.139 0.209 RESID 61 (R): C 177.503 177.503 175.662 1.841 RESID 61 (R): CA 55.161 55.161 53.610 1.551 RESID 61 (R): CB 36.924 36.924 34.031 2.893 RESID 61 (R): H 9.166 9.166 8.608 0.558 RESID 62 (C): N 120.884 120.884 122.318 -1.434 RESID 62 (C): HA 5.537 5.537 4.705 0.832 RESID 62 (C): C 177.442 177.442 174.286 3.156 RESID 62 (C): CA 55.070 55.070 59.329 -4.259 RESID 62 (C): CB 38.199 38.199 26.221 11.978 RESID 62 (C): H 8.813 8.813 8.706 0.107 RESID 63 (Y): N 122.099 122.099 126.152 -4.053 RESID 63 (Y): HA 4.991 4.991 5.134 -0.143 RESID 63 (Y): C 173.066 173.066 173.090 -0.024 RESID 63 (Y): CA 56.849 56.849 55.509 1.340 RESID 63 (Y): CB 42.027 42.027 40.993 1.034 RESID 63 (Y): H 9.065 9.065 8.347 0.718 RESID 64 (I): N 119.909 119.909 119.249 0.660 RESID 64 (I): HA 4.835 4.835 4.432 0.403 RESID 64 (I): C 175.853 175.853 174.511 1.342 RESID 64 (I): CB 41.912 41.912 42.050 -0.138 RESID 64 (I): H 8.471 8.471 7.867 0.604 RESID 65 (C): N 121.445 121.445 123.407 -1.962 RESID 65 (C): HA 5.627 5.627 5.234 0.393 RESID 65 (C): C 173.189 173.189 173.938 -0.749 RESID 65 (C): CA 55.479 55.479 57.134 -1.655 RESID 65 (C): CB 49.868 49.868 31.792 18.076 RESID 65 (C): H 8.227 8.227 8.053 0.174 RESID 66 (N): N 116.965 116.965 119.702 -2.737 RESID 66 (N): HA 4.867 4.867 5.035 -0.168 RESID 66 (N): C 176.131 176.131 177.245 -1.114 RESID 66 (N): CA 52.671 52.671 51.599 1.072 RESID 66 (N): CB 37.047 37.047 39.263 -2.216 RESID 66 (N): H 8.851 8.851 8.391 0.460 RESID 67 (N): N 120.024 120.024 118.568 1.456 RESID 67 (N): HA 4.628 4.628 4.659 -0.031 RESID 67 (N): C 177.594 177.594 176.213 1.381 RESID 67 (N): CA 56.696 56.696 55.971 0.725 RESID 67 (N): CB 37.563 37.563 38.329 -0.766 RESID 67 (N): H 8.034 8.034 8.660 -0.626 RESID 68 (E): N 116.745 116.745 118.357 -1.612 RESID 68 (E): HA 4.133 4.133 4.313 -0.180 RESID 68 (E): C 175.401 175.401 175.654 -0.253 RESID 68 (E): CA 57.911 57.911 56.483 1.428 RESID 68 (E): CB 29.601 29.601 29.237 0.364 RESID 68 (E): H 9.147 9.147 8.174 0.973 RESID 69 (K): N 116.160 116.160 116.490 -0.330 RESID 69 (K): HA 3.672 3.672 4.256 -0.584 RESID 69 (K): C 175.378 175.378 176.319 -0.941 RESID 69 (K): CA 58.499 58.499 57.696 0.803 RESID 69 (K): CB 28.959 28.959 30.552 -1.593 RESID 69 (K): H 8.460 8.460 8.323 0.137 RESID 70 (T): N 108.541 108.541 109.819 -1.278 RESID 70 (T): HA 4.359 4.359 4.368 -0.009 RESID 70 (T): C 175.227 175.227 174.306 0.921 RESID 70 (T): CA 61.566 61.566 62.791 -1.225 RESID 70 (T): CB 70.002 70.002 70.373 -0.371 RESID 70 (T): H 8.603 8.603 8.505 0.098 RESID 71 (L): N 125.002 125.002 122.606 2.396 RESID 71 (L): HA 4.709 4.709 4.716 -0.007 RESID 71 (L): C 174.270 174.270 174.545 -0.275 RESID 71 (L): CA 55.425 55.425 54.226 1.199 RESID 71 (L): CB 44.679 44.679 44.706 -0.027 RESID 71 (L): H 7.928 7.928 8.024 -0.096 RESID 72 (C): N 122.098 122.098 121.183 0.915 RESID 72 (C): HA 5.864 5.864 5.300 0.564 RESID 72 (C): C 174.001 174.001 174.581 -0.580 RESID 72 (C): CA 55.301 55.301 57.223 -1.922 RESID 72 (C): CB 51.331 51.331 32.354 18.977 RESID 72 (C): H 8.595 8.595 8.853 -0.258 RESID 73 (T): N 113.928 113.928 116.854 -2.926 RESID 73 (T): HA 4.224 4.224 4.346 -0.122 RESID 73 (T): C 173.785 173.785 175.267 -1.482 RESID 73 (T): CA 63.047 63.047 62.628 0.419 RESID 73 (T): CB 70.775 70.775 69.561 1.214 RESID 73 (T): H 8.975 8.975 8.451 0.524 RESID 74 (S): N 116.660 116.660 118.895 -2.235 RESID 74 (S): HA 4.353 4.353 4.253 0.100 RESID 74 (S): C 175.264 175.264 176.082 -0.818 RESID 74 (S): CA 58.287 58.287 57.815 0.472 RESID 74 (S): CB 64.606 64.606 64.562 0.044 RESID 74 (S): H 8.285 8.285 8.418 -0.133 RESID 75 (V): N 121.894 121.894 124.371 -2.477 RESID 75 (V): HA 3.700 3.700 2.979 0.721 RESID 75 (V): C 174.200 174.200 175.488 -1.288 RESID 75 (V): CA 62.391 62.391 63.878 -1.487 RESID 75 (V): CB 32.342 32.342 31.397 0.945 RESID 75 (V): H 7.632 7.632 8.116 -0.484 N HA C CA CB H RESID 3 (P): ----- -0.046 1.060 0.226 -0.169 ----- RESID 4 (S): -1.408 -0.138 0.064 0.942 -1.708 0.379 RESID 5 (A): 1.834 0.064 0.129 -0.972 0.315 -0.135 RESID 6 (D): 1.221 -0.081 -0.623 -0.539 0.292 -0.168 RESID 7 (Q): 0.417 -0.040 -0.668 0.290 0.573 0.295 RESID 8 (V): -2.353 0.119 -0.771 -1.296 0.303 0.150 RESID 9 (R): -0.442 -0.291 0.670 1.484 -0.263 -0.266 RESID 10 (Y): 3.090 -0.006 -1.212 -1.449 -0.426 -0.482 RESID 11 (N): 0.725 0.014 0.454 ----- -2.037 -0.027 RESID 12 (Y): 9.250 0.210 -3.431 -1.524 -0.665 0.369 RESID 13 (T): 5.608 -0.137 -0.313 0.343 -0.995 -1.045 RESID 14 (E): 2.047 -0.276 1.974 1.572 -0.797 -0.055 RESID 15 (L): -0.156 -0.270 ----- 1.682 -2.551 0.413 RESID 16 (P): ----- -0.023 0.036 0.398 -0.000 ----- RESID 17 (N): -2.727 -0.040 0.793 -0.113 -0.065 -0.471 RESID 18 (G): 2.212 ----- -0.323 0.124 ----- 0.483 RESID 19 (E): -1.111 -0.110 0.231 1.337 0.785 -0.542 RESID 20 (Y): 1.670 -0.280 0.919 1.065 -1.356 0.192 RESID 21 (C): 3.163 -0.026 -0.610 -2.179 12.880 0.661 RESID 22 (Y): -1.162 0.157 -1.904 -0.610 -1.851 1.229 RESID 23 (T): -1.639 -0.351 ----- -0.951 -1.282 -0.588 RESID 24 (P): ----- -0.483 -0.321 1.730 -0.644 ----- RESID 25 (R): -3.179 -0.204 1.083 1.868 -1.024 0.114 RESID 26 (R): 3.884 -0.235 1.620 3.077 -2.953 0.807 RESID 27 (R): -0.405 0.571 -0.125 ----- 0.598 0.014 RESID 28 (C): -3.683 0.617 0.827 -3.279 17.792 -0.591 RESID 29 (T): -2.003 0.025 0.019 -0.106 0.176 1.378 RESID 30 (S): -0.886 -0.138 0.993 0.289 -0.886 -0.314 RESID 31 (A): -2.186 -0.384 -0.569 0.846 -0.775 0.199 RESID 32 (D): -2.185 0.079 0.950 -0.314 -0.590 -0.560 RESID 33 (Q): -0.059 -0.164 -0.066 -0.518 0.689 -0.176 RESID 34 (C): -2.077 0.798 -0.928 -4.305 11.866 -0.615 RESID 35 (C): -8.262 0.418 -2.332 -5.375 13.611 1.038 RESID 36 (R): -8.541 -0.406 ----- -1.948 -0.952 0.450 RESID 37 (P): ----- -0.202 -0.909 -0.624 -0.501 ----- RESID 38 (Y): -0.129 -0.180 0.312 -0.039 0.247 -0.320 RESID 39 (D): 0.557 -0.069 -0.091 -1.704 -1.025 0.411 RESID 40 (T): -3.230 -0.084 -0.426 -1.685 -0.229 -0.440 RESID 41 (T): -1.254 0.217 0.579 -0.707 0.424 0.594 RESID 42 (A): 0.842 -0.035 1.487 0.425 1.870 -0.927 RESID 43 (A): 2.690 -0.057 -0.885 -0.621 2.661 0.375 RESID 44 (F): -1.075 0.162 -1.908 0.141 0.659 1.131 RESID 45 (H): 2.567 0.505 -0.229 -0.693 2.522 0.032 RESID 46 (G): -1.865 ----- -2.887 -0.346 ----- -0.080 RESID 47 (C): -4.268 -0.311 -0.610 -4.111 14.916 -0.278 RESID 48 (G): -1.067 ----- 1.706 1.218 ----- 0.157 RESID 49 (R): 5.736 0.221 -1.226 -1.514 -1.010 0.642 RESID 50 (I): -3.443 -0.319 -0.335 0.849 -0.475 -1.008 RESID 51 (W): -2.162 0.301 ----- -0.673 1.161 -0.151 RESID 52 (P): ----- -0.134 0.580 1.391 -0.264 ----- RESID 53 (K): -2.045 -0.176 -1.016 0.219 1.181 0.299 RESID 54 (D): -0.853 0.027 0.451 -0.005 1.413 -1.367 RESID 55 (K): -2.304 0.031 0.223 -0.137 0.374 0.116 RESID 56 (R): 1.937 -0.041 0.464 0.391 0.460 0.628 RESID 57 (E): -0.582 -0.259 ----- 0.699 -0.506 0.501 RESID 58 (K): -1.526 -0.358 -0.366 0.339 -1.117 -0.130 RESID 59 (V): -2.336 0.027 -0.130 0.978 1.161 0.022 RESID 60 (D): -5.508 -0.302 1.082 0.254 1.481 -0.535 RESID 61 (R): -2.370 0.209 1.841 1.551 2.893 0.558 RESID 62 (C): -1.434 0.832 3.156 -4.259 11.978 0.107 RESID 63 (Y): -4.053 -0.143 -0.024 1.340 1.034 0.718 RESID 64 (I): 0.660 0.403 1.342 ----- -0.138 0.604 RESID 65 (C): -1.962 0.393 -0.749 -1.655 18.076 0.174 RESID 66 (N): -2.737 -0.168 -1.114 1.072 -2.216 0.460 RESID 67 (N): 1.456 -0.031 1.381 0.725 -0.766 -0.626 RESID 68 (E): -1.612 -0.180 -0.253 1.428 0.364 0.973 RESID 69 (K): -0.330 -0.584 -0.941 0.803 -1.593 0.137 RESID 70 (T): -1.278 -0.009 0.921 -1.225 -0.371 0.098 RESID 71 (L): 2.396 -0.007 -0.275 1.199 -0.027 -0.096 RESID 72 (C): 0.915 0.564 -0.580 -1.922 18.977 -0.258 RESID 73 (T): -2.926 -0.122 -1.482 0.419 1.214 0.524 RESID 74 (S): -2.235 0.100 -0.818 0.472 0.044 -0.133 RESID 75 (V): -2.477 0.721 -1.288 -1.487 0.945 -0.484 DATA CS_STAT_INFO N RMS: 2.936 ppm Count: 69 Average Difference: 0.670 +/- 2.879 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 77 Average Difference: 0.001 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 1.146 ppm Count: 68 Average Difference: 0.079 +/- 1.152 ppm DATA CS_STAT_INFO CA RMS: 1.576 ppm Count: 71 Average Difference: 0.221 +/- 1.572 ppm DATA CS_STAT_INFO CB RMS: 5.240 ppm Count: 71 Average Difference: -1.608 +/- 5.023 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 69 Average Difference: -0.074 +/- 0.557 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.088 117.088 115.807 1.281 RESID 2 (T): HA 4.647 4.647 4.661 -0.014 RESID 2 (T): CA 60.100 60.100 59.695 0.405 RESID 2 (T): CB 69.896 69.896 69.302 0.594 RESID 2 (T): H 8.589 8.589 7.770 0.819 RESID 3 (P): HA 4.491 4.491 4.865 -0.374 RESID 3 (P): C 176.612 176.612 175.412 1.200 RESID 3 (P): CA 63.242 63.242 62.444 0.798 RESID 3 (P): CB 32.265 32.265 32.769 -0.504 RESID 4 (S): N 115.809 115.809 115.767 0.042 RESID 4 (S): HA 4.462 4.462 4.547 -0.085 RESID 4 (S): C 174.858 174.858 174.815 0.043 RESID 4 (S): CA 58.094 58.094 57.257 0.837 RESID 4 (S): CB 64.309 64.309 65.085 -0.777 RESID 4 (S): H 8.221 8.221 8.050 0.171 RESID 5 (A): N 125.967 125.967 124.132 1.835 RESID 5 (A): HA 4.222 4.222 4.119 0.103 RESID 5 (A): C 178.703 178.703 178.754 -0.051 RESID 5 (A): CA 53.717 53.717 54.724 -1.007 RESID 5 (A): CB 18.682 18.682 18.383 0.299 RESID 5 (A): H 8.586 8.586 8.684 -0.098 RESID 6 (D): N 118.445 118.445 116.907 1.538 RESID 6 (D): HA 4.389 4.389 4.484 -0.095 RESID 6 (D): C 177.831 177.831 178.303 -0.472 RESID 6 (D): CA 55.739 55.739 56.274 -0.535 RESID 6 (D): CB 40.830 40.830 40.780 0.050 RESID 6 (D): H 8.241 8.241 8.395 -0.154 RESID 7 (Q): N 117.860 117.860 117.580 0.280 RESID 7 (Q): HA 4.212 4.212 4.175 0.037 RESID 7 (Q): C 176.776 176.776 177.267 -0.491 RESID 7 (Q): CA 58.131 58.131 58.094 0.037 RESID 7 (Q): CB 29.842 29.842 29.496 0.346 RESID 7 (Q): H 8.210 8.210 8.088 0.122 RESID 8 (V): N 108.579 108.579 109.818 -1.239 RESID 8 (V): HA 4.378 4.378 4.250 0.128 RESID 8 (V): C 174.825 174.825 175.809 -0.984 RESID 8 (V): CA 59.994 59.994 61.326 -1.332 RESID 8 (V): CB 30.694 30.694 30.961 -0.267 RESID 8 (V): H 7.275 7.275 7.068 0.207 RESID 9 (R): N 121.186 121.186 121.067 0.119 RESID 9 (R): HA 4.185 4.185 4.399 -0.214 RESID 9 (R): C 176.196 176.196 174.990 1.206 RESID 9 (R): CA 57.023 57.023 55.835 1.188 RESID 9 (R): CB 31.469 31.469 31.647 -0.178 RESID 9 (R): H 7.196 7.196 7.487 -0.291 RESID 10 (Y): N 119.087 119.087 114.705 4.382 RESID 10 (Y): HA 5.083 5.083 5.088 -0.005 RESID 10 (Y): C 173.055 173.055 173.928 -0.873 RESID 10 (Y): CA 54.637 54.637 55.768 -1.131 RESID 10 (Y): CB 41.175 41.175 41.531 -0.356 RESID 10 (Y): H 7.599 7.599 7.966 -0.367 RESID 11 (N): N 118.812 118.812 118.658 0.154 RESID 11 (N): HA 4.760 4.760 4.539 0.221 RESID 11 (N): C 174.212 174.212 173.916 0.296 RESID 11 (N): CB 39.171 39.171 40.679 -1.508 RESID 11 (N): H 8.605 8.605 8.758 -0.153 RESID 12 (Y): N 130.156 130.156 121.250 8.906 RESID 12 (Y): HA 4.892 4.892 4.695 0.197 RESID 12 (Y): C 173.280 173.280 176.570 -3.290 RESID 12 (Y): CA 57.951 57.951 58.797 -0.847 RESID 12 (Y): CB 38.465 38.465 38.443 0.022 RESID 12 (Y): H 9.064 9.064 8.501 0.563 RESID 13 (T): N 122.015 122.015 116.371 5.644 RESID 13 (T): HA 4.554 4.554 4.750 -0.196 RESID 13 (T): C 172.136 172.136 172.865 -0.729 RESID 13 (T): CA 60.106 60.106 59.516 0.591 RESID 13 (T): CB 70.333 70.333 71.439 -1.106 RESID 13 (T): H 7.546 7.546 8.579 -1.033 RESID 14 (E): N 122.711 122.711 120.268 2.443 RESID 14 (E): HA 3.777 3.777 4.110 -0.333 RESID 14 (E): C 177.329 177.329 175.558 1.771 RESID 14 (E): CA 57.385 57.385 55.731 1.654 RESID 14 (E): CB 30.200 30.200 31.256 -1.056 RESID 14 (E): H 8.347 8.347 8.398 -0.050 RESID 15 (L): N 124.320 124.320 122.014 2.306 RESID 15 (L): HA 4.465 4.465 4.854 -0.389 RESID 15 (L): CA 53.561 53.561 51.567 1.994 RESID 15 (L): CB 40.371 40.371 43.332 -2.961 RESID 15 (L): H 9.075 9.075 8.665 0.410 RESID 16 (P): HA 4.256 4.256 4.378 -0.122 RESID 16 (P): C 176.513 176.513 176.494 0.019 RESID 16 (P): CA 65.263 65.263 64.371 0.892 RESID 16 (P): CB 31.678 31.678 31.563 0.115 RESID 17 (N): N 112.004 112.004 114.552 -2.548 RESID 17 (N): HA 4.544 4.544 4.640 -0.096 RESID 17 (N): C 176.680 176.680 176.159 0.521 RESID 17 (N): CA 52.734 52.734 52.888 -0.154 RESID 17 (N): CB 37.357 37.357 38.419 -1.062 RESID 17 (N): H 7.424 7.424 8.056 -0.632 RESID 18 (G): N 108.662 108.662 109.679 -1.017 RESID 18 (G): C 174.170 174.170 174.200 -0.030 RESID 18 (G): CA 45.189 45.189 45.097 0.092 RESID 18 (G): H 8.209 8.209 7.837 0.372 RESID 19 (E): N 119.752 119.752 120.055 -0.303 RESID 19 (E): HA 4.478 4.478 4.544 -0.066 RESID 19 (E): C 176.133 176.133 175.925 0.208 RESID 19 (E): CA 55.160 55.160 54.904 0.256 RESID 19 (E): CB 31.300 31.300 30.514 0.786 RESID 19 (E): H 7.613 7.613 8.104 -0.491 RESID 20 (Y): N 120.277 120.277 117.983 2.294 RESID 20 (Y): HA 4.203 4.203 4.493 -0.290 RESID 20 (Y): C 176.660 176.660 174.889 1.771 RESID 20 (Y): CA 61.120 61.120 60.583 0.537 RESID 20 (Y): CB 39.115 39.115 40.521 -1.406 RESID 20 (Y): H 8.691 8.691 8.658 0.033 RESID 21 (C): N 115.649 115.649 112.389 3.260 RESID 21 (C): HA 4.441 4.441 4.687 -0.246 RESID 21 (C): C 171.918 171.918 173.074 -1.156 RESID 21 (C): CA 55.104 55.104 56.432 -1.328 RESID 21 (C): CB 41.783 41.783 29.913 11.870 RESID 21 (C): H 8.051 8.051 7.469 0.582 RESID 22 (Y): N 120.251 120.251 122.596 -2.345 RESID 22 (Y): HA 4.916 4.916 4.679 0.237 RESID 22 (Y): C 174.482 174.482 176.659 -2.177 RESID 22 (Y): CA 55.333 55.333 57.123 -1.790 RESID 22 (Y): CB 37.509 37.509 38.608 -1.099 RESID 22 (Y): H 9.515 9.515 8.837 0.678 RESID 23 (T): N 117.046 117.046 118.732 -1.686 RESID 23 (T): HA 3.577 3.577 4.006 -0.429 RESID 23 (T): CA 60.603 60.603 61.600 -0.997 RESID 23 (T): CB 66.902 66.902 68.000 -1.098 RESID 23 (T): H 8.049 8.049 8.633 -0.584 RESID 24 (P): HA 3.813 3.813 4.284 -0.471 RESID 24 (P): C 176.768 176.768 176.984 -0.216 RESID 24 (P): CA 65.026 65.026 63.198 1.828 RESID 24 (P): CB 31.597 31.597 32.065 -0.468 RESID 25 (R): N 112.632 112.632 115.167 -2.535 RESID 25 (R): HA 3.738 3.738 3.997 -0.259 RESID 25 (R): C 175.661 175.661 175.752 -0.091 RESID 25 (R): CA 59.482 59.482 57.733 1.749 RESID 25 (R): CB 27.713 27.713 28.303 -0.590 RESID 25 (R): H 9.026 9.026 8.799 0.227 RESID 26 (R): N 122.605 122.605 119.149 3.456 RESID 26 (R): HA 4.271 4.271 4.564 -0.293 RESID 26 (R): C 176.575 176.575 174.734 1.841 RESID 26 (R): CA 56.864 56.864 53.683 3.181 RESID 26 (R): CB 30.409 30.409 33.416 -3.007 RESID 26 (R): H 8.351 8.351 7.574 0.777 RESID 27 (R): N 123.927 123.927 125.156 -1.229 RESID 27 (R): HA 4.779 4.779 4.391 0.388 RESID 27 (R): C 175.533 175.533 175.749 -0.216 RESID 27 (R): CB 30.596 30.596 29.558 1.038 RESID 27 (R): H 8.488 8.488 8.514 -0.026 RESID 28 (C): N 117.880 117.880 123.882 -6.002 RESID 28 (C): HA 5.280 5.280 5.066 0.214 RESID 28 (C): C 173.693 173.693 174.156 -0.463 RESID 28 (C): CA 53.207 53.207 56.068 -2.861 RESID 28 (C): CB 48.562 48.562 31.584 16.978 RESID 28 (C): H 8.165 8.165 8.875 -0.710 RESID 29 (T): N 111.260 111.260 110.757 0.503 RESID 29 (T): HA 4.510 4.510 4.561 -0.051 RESID 29 (T): C 174.605 174.605 175.062 -0.457 RESID 29 (T): CA 61.935 61.935 62.404 -0.469 RESID 29 (T): CB 70.119 70.119 70.193 -0.074 RESID 29 (T): H 9.863 9.863 8.432 1.431 RESID 30 (S): N 116.499 116.499 118.049 -1.550 RESID 30 (S): HA 4.621 4.621 4.806 -0.185 RESID 30 (S): C 174.756 174.756 173.943 0.813 RESID 30 (S): CA 56.770 56.770 57.101 -0.331 RESID 30 (S): CB 65.163 65.163 66.302 -1.139 RESID 30 (S): H 7.842 7.842 8.206 -0.364 RESID 31 (A): N 126.961 126.961 127.463 -0.502 RESID 31 (A): HA 3.803 3.803 4.163 -0.360 RESID 31 (A): C 178.519 178.519 178.166 0.353 RESID 31 (A): CA 55.677 55.677 54.454 1.223 RESID 31 (A): CB 17.686 17.686 18.592 -0.906 RESID 31 (A): H 9.143 9.143 8.769 0.374 RESID 32 (D): N 114.156 114.156 116.215 -2.059 RESID 32 (D): HA 4.434 4.434 4.408 0.026 RESID 32 (D): C 178.382 178.382 177.400 0.982 RESID 32 (D): CA 56.149 56.149 56.728 -0.579 RESID 32 (D): CB 40.100 40.100 40.884 -0.784 RESID 32 (D): H 8.090 8.090 8.577 -0.487 RESID 33 (Q): N 116.824 116.824 116.866 -0.042 RESID 33 (Q): HA 3.863 3.863 4.127 -0.264 RESID 33 (Q): C 176.437 176.437 176.739 -0.302 RESID 33 (Q): CA 57.098 57.098 57.267 -0.169 RESID 33 (Q): CB 29.902 29.902 29.277 0.625 RESID 33 (Q): H 7.325 7.325 7.542 -0.217 RESID 34 (C): N 116.791 116.791 120.141 -3.350 RESID 34 (C): HA 4.988 4.988 4.406 0.582 RESID 34 (C): C 174.705 174.705 175.616 -0.911 RESID 34 (C): CA 54.699 54.699 58.945 -4.246 RESID 34 (C): CB 37.952 37.952 26.282 11.670 RESID 34 (C): H 7.392 7.392 7.478 -0.086 RESID 35 (C): N 120.838 120.838 128.649 -7.811 RESID 35 (C): HA 4.500 4.500 4.122 0.378 RESID 35 (C): C 172.770 172.770 175.162 -2.392 RESID 35 (C): CA 55.169 55.169 61.061 -5.892 RESID 35 (C): CB 40.170 40.170 26.237 13.933 RESID 35 (C): H 9.263 9.263 8.249 1.014 RESID 36 (R): N 120.291 120.291 124.534 -4.243 RESID 36 (R): HA 3.977 3.977 4.621 -0.644 RESID 36 (R): CA 53.859 53.859 53.942 -0.083 RESID 36 (R): CB 29.409 29.409 30.222 -0.813 RESID 36 (R): H 9.008 9.008 8.517 0.491 RESID 37 (P): HA 4.620 4.620 4.863 -0.243 RESID 37 (P): C 175.468 175.468 176.253 -0.785 RESID 37 (P): CA 61.922 61.922 62.489 -0.567 RESID 37 (P): CB 32.245 32.245 32.852 -0.607 RESID 38 (Y): N 120.939 120.939 120.705 0.234 RESID 38 (Y): HA 4.019 4.019 4.161 -0.142 RESID 38 (Y): C 175.921 175.921 175.511 0.410 RESID 38 (Y): CA 60.973 60.973 60.890 0.083 RESID 38 (Y): CB 39.274 39.274 39.033 0.241 RESID 38 (Y): H 8.008 8.008 7.941 0.067 RESID 39 (D): N 116.741 116.741 115.699 1.042 RESID 39 (D): HA 4.886 4.886 4.876 0.010 RESID 39 (D): C 176.845 176.845 177.168 -0.323 RESID 39 (D): CA 51.757 51.757 53.349 -1.592 RESID 39 (D): CB 40.339 40.339 41.625 -1.286 RESID 39 (D): H 8.488 8.488 7.924 0.564 RESID 40 (T): N 113.915 113.915 118.925 -5.010 RESID 40 (T): HA 4.350 4.350 4.367 -0.017 RESID 40 (T): C 176.048 176.048 176.327 -0.279 RESID 40 (T): CA 63.336 63.336 64.974 -1.638 RESID 40 (T): CB 68.620 68.620 68.390 0.230 RESID 40 (T): H 8.244 8.244 8.786 -0.542 RESID 41 (T): N 113.431 113.431 115.554 -2.123 RESID 41 (T): HA 4.506 4.506 4.296 0.210 RESID 41 (T): C 175.519 175.519 174.782 0.737 RESID 41 (T): CA 63.401 63.401 63.996 -0.595 RESID 41 (T): CB 69.298 69.298 68.583 0.715 RESID 41 (T): H 8.547 8.547 7.912 0.635 RESID 42 (A): N 122.783 122.783 122.752 0.031 RESID 42 (A): HA 4.671 4.671 4.638 0.033 RESID 42 (A): C 176.849 176.849 175.381 1.468 RESID 42 (A): CA 51.909 51.909 51.716 0.193 RESID 42 (A): CB 21.954 21.954 20.247 1.707 RESID 42 (A): H 7.218 7.218 8.100 -0.882 RESID 43 (A): N 123.174 123.174 120.710 2.464 RESID 43 (A): HA 4.883 4.883 4.922 -0.039 RESID 43 (A): C 173.998 173.998 174.954 -0.956 RESID 43 (A): CA 51.764 51.764 52.417 -0.653 RESID 43 (A): CB 23.357 23.357 20.781 2.576 RESID 43 (A): H 7.744 7.744 7.350 0.394 RESID 44 (F): N 114.138 114.138 113.615 0.523 RESID 44 (F): HA 5.230 5.230 5.065 0.165 RESID 44 (F): C 171.217 171.217 172.934 -1.717 RESID 44 (F): CA 56.190 56.190 56.506 -0.316 RESID 44 (F): CB 42.248 42.248 41.623 0.625 RESID 44 (F): H 9.001 9.001 8.132 0.869 RESID 45 (H): N 117.879 117.879 115.726 2.153 RESID 45 (H): HA 5.535 5.535 5.130 0.405 RESID 45 (H): C 173.904 173.904 174.302 -0.398 RESID 45 (H): CA 53.226 53.226 53.815 -0.589 RESID 45 (H): CB 35.631 35.631 33.047 2.584 RESID 45 (H): H 8.221 8.221 8.265 -0.044 RESID 46 (G): N 104.953 104.953 105.841 -0.888 RESID 46 (G): C 168.387 168.387 171.120 -2.733 RESID 46 (G): CA 44.804 44.804 45.147 -0.343 RESID 46 (G): H 7.605 7.605 7.784 -0.179 RESID 47 (C): N 117.423 117.423 121.746 -4.323 RESID 47 (C): HA 5.086 5.086 5.265 -0.179 RESID 47 (C): C 174.451 174.451 175.612 -1.161 RESID 47 (C): CA 54.199 54.199 58.027 -3.828 RESID 47 (C): CB 42.627 42.627 27.471 15.156 RESID 47 (C): H 8.417 8.417 8.514 -0.097 RESID 48 (G): N 113.477 113.477 113.176 0.301 RESID 48 (G): C 173.222 173.222 171.952 1.270 RESID 48 (G): CA 46.863 46.863 45.242 1.621 RESID 48 (G): H 9.179 9.179 9.243 -0.064 RESID 49 (R): N 124.846 124.846 120.051 4.795 RESID 49 (R): HA 4.885 4.885 4.767 0.118 RESID 49 (R): C 174.582 174.582 175.652 -1.070 RESID 49 (R): CA 54.256 54.256 55.164 -0.908 RESID 49 (R): CB 30.440 30.440 30.290 0.150 RESID 49 (R): H 9.122 9.122 8.506 0.616 RESID 50 (I): N 115.179 115.179 117.714 -2.535 RESID 50 (I): HA 3.931 3.931 4.027 -0.096 RESID 50 (I): C 175.396 175.396 175.234 0.162 RESID 50 (I): CA 62.264 62.264 61.239 1.025 RESID 50 (I): CB 38.319 38.319 37.699 0.620 RESID 50 (I): H 7.717 7.717 8.261 -0.544 RESID 51 (W): N 120.956 120.956 121.010 -0.054 RESID 51 (W): HA 5.373 5.373 4.984 0.389 RESID 51 (W): CA 53.819 53.819 55.184 -1.365 RESID 51 (W): CB 30.432 30.432 30.994 -0.562 RESID 51 (W): H 7.593 7.593 7.305 0.288 RESID 52 (P): HA 4.187 4.187 4.315 -0.128 RESID 52 (P): C 178.771 178.771 177.938 0.833 RESID 52 (P): CA 66.379 66.379 64.792 1.587 RESID 52 (P): CB 32.088 32.088 32.192 -0.104 RESID 53 (K): N 117.078 117.078 119.413 -2.335 RESID 53 (K): HA 3.973 3.973 4.216 -0.243 RESID 53 (K): C 177.324 177.324 178.394 -1.070 RESID 53 (K): CA 59.885 59.885 59.432 0.453 RESID 53 (K): CB 33.461 33.461 31.912 1.549 RESID 53 (K): H 8.716 8.716 8.533 0.183 RESID 54 (D): N 117.718 117.718 118.095 -0.377 RESID 54 (D): HA 4.505 4.505 4.521 -0.016 RESID 54 (D): C 178.760 178.760 177.920 0.840 RESID 54 (D): CA 56.871 56.871 56.676 0.195 RESID 54 (D): CB 41.683 41.683 40.191 1.492 RESID 54 (D): H 7.118 7.118 8.439 -1.321 RESID 55 (K): N 118.047 118.047 120.586 -2.539 RESID 55 (K): HA 3.979 3.979 4.127 -0.148 RESID 55 (K): C 179.406 179.406 179.287 0.119 RESID 55 (K): CA 59.239 59.239 58.951 0.288 RESID 55 (K): CB 32.767 32.767 32.796 -0.029 RESID 55 (K): H 7.707 7.707 8.055 -0.348 RESID 56 (R): N 119.454 119.454 118.541 0.913 RESID 56 (R): HA 4.118 4.118 4.163 -0.045 RESID 56 (R): C 178.202 178.202 177.996 0.206 RESID 56 (R): CA 58.893 58.893 58.569 0.324 RESID 56 (R): CB 30.577 30.577 29.564 1.013 RESID 56 (R): H 8.357 8.357 7.930 0.427 RESID 57 (E): N 116.713 116.713 117.929 -1.216 RESID 57 (E): HA 4.092 4.092 4.368 -0.276 RESID 57 (E): CA 57.218 57.218 56.298 0.920 RESID 57 (E): CB 29.878 29.878 30.393 -0.515 RESID 57 (E): H 8.115 8.115 7.818 0.297 RESID 58 (K): N 115.386 115.386 117.516 -2.130 RESID 58 (K): HA 3.668 3.668 3.940 -0.272 RESID 58 (K): C 174.596 174.596 174.861 -0.265 RESID 58 (K): CA 57.062 57.062 57.143 -0.081 RESID 58 (K): CB 29.015 29.015 29.952 -0.937 RESID 58 (K): H 7.752 7.752 7.932 -0.180 RESID 59 (V): N 117.088 117.088 118.963 -1.875 RESID 59 (V): HA 4.278 4.278 4.232 0.046 RESID 59 (V): C 173.825 173.825 173.859 -0.034 RESID 59 (V): CA 60.867 60.867 60.667 0.200 RESID 59 (V): CB 35.120 35.120 35.011 0.109 RESID 59 (V): H 7.468 7.468 7.637 -0.169 RESID 60 (D): N 124.265 124.265 129.476 -5.211 RESID 60 (D): HA 4.510 4.510 4.615 -0.105 RESID 60 (D): C 176.358 176.358 175.457 0.901 RESID 60 (D): CA 54.875 54.875 55.001 -0.126 RESID 60 (D): CB 42.428 42.428 40.667 1.761 RESID 60 (D): H 7.998 7.998 8.532 -0.534 RESID 61 (R): N 120.787 120.787 123.425 -2.638 RESID 61 (R): HA 5.348 5.348 5.208 0.140 RESID 61 (R): C 177.503 177.503 175.651 1.852 RESID 61 (R): CA 55.161 55.161 53.626 1.535 RESID 61 (R): CB 36.924 36.924 33.875 3.049 RESID 61 (R): H 9.166 9.166 9.047 0.119 RESID 62 (C): N 120.884 120.884 123.353 -2.469 RESID 62 (C): HA 5.537 5.537 4.614 0.923 RESID 62 (C): C 177.442 177.442 174.152 3.290 RESID 62 (C): CA 55.070 55.070 59.131 -4.061 RESID 62 (C): CB 38.199 38.199 26.415 11.784 RESID 62 (C): H 8.813 8.813 8.719 0.094 RESID 63 (Y): N 122.099 122.099 125.605 -3.506 RESID 63 (Y): HA 4.991 4.991 5.177 -0.186 RESID 63 (Y): C 173.066 173.066 173.164 -0.098 RESID 63 (Y): CA 56.849 56.849 55.397 1.452 RESID 63 (Y): CB 42.027 42.027 41.057 0.970 RESID 63 (Y): H 9.065 9.065 8.146 0.919 RESID 64 (I): N 119.909 119.909 119.983 -0.074 RESID 64 (I): HA 4.835 4.835 4.574 0.261 RESID 64 (I): C 175.853 175.853 174.680 1.173 RESID 64 (I): CB 41.912 41.912 41.496 0.416 RESID 64 (I): H 8.471 8.471 7.863 0.608 RESID 65 (C): N 121.445 121.445 125.004 -3.559 RESID 65 (C): HA 5.627 5.627 5.249 0.378 RESID 65 (C): C 173.189 173.189 174.161 -0.972 RESID 65 (C): CA 55.479 55.479 57.013 -1.534 RESID 65 (C): CB 49.868 49.868 31.222 18.646 RESID 65 (C): H 8.227 8.227 7.938 0.289 RESID 66 (N): N 116.965 116.965 120.326 -3.361 RESID 66 (N): HA 4.867 4.867 4.959 -0.092 RESID 66 (N): C 176.131 176.131 177.367 -1.236 RESID 66 (N): CA 52.671 52.671 51.747 0.924 RESID 66 (N): CB 37.047 37.047 39.222 -2.175 RESID 66 (N): H 8.851 8.851 8.305 0.546 RESID 67 (N): N 120.024 120.024 118.304 1.720 RESID 67 (N): HA 4.628 4.628 4.571 0.057 RESID 67 (N): C 177.594 177.594 175.711 1.883 RESID 67 (N): CA 56.696 56.696 56.090 0.606 RESID 67 (N): CB 37.563 37.563 38.052 -0.489 RESID 67 (N): H 8.034 8.034 8.736 -0.702 RESID 68 (E): N 116.745 116.745 118.622 -1.877 RESID 68 (E): HA 4.133 4.133 4.353 -0.220 RESID 68 (E): C 175.401 175.401 176.066 -0.665 RESID 68 (E): CA 57.911 57.911 56.367 1.544 RESID 68 (E): CB 29.601 29.601 29.500 0.101 RESID 68 (E): H 9.147 9.147 8.402 0.745 RESID 69 (K): N 116.160 116.160 116.238 -0.078 RESID 69 (K): HA 3.672 3.672 4.244 -0.572 RESID 69 (K): C 175.378 175.378 176.524 -1.146 RESID 69 (K): CA 58.499 58.499 57.704 0.795 RESID 69 (K): CB 28.959 28.959 30.646 -1.688 RESID 69 (K): H 8.460 8.460 8.344 0.116 RESID 70 (T): N 108.541 108.541 110.199 -1.658 RESID 70 (T): HA 4.359 4.359 4.336 0.023 RESID 70 (T): C 175.227 175.227 174.467 0.760 RESID 70 (T): CA 61.566 61.566 63.103 -1.537 RESID 70 (T): CB 70.002 70.002 70.134 -0.132 RESID 70 (T): H 8.603 8.603 8.348 0.255 RESID 71 (L): N 125.002 125.002 122.523 2.479 RESID 71 (L): HA 4.709 4.709 4.707 0.002 RESID 71 (L): C 174.270 174.270 174.597 -0.327 RESID 71 (L): CA 55.425 55.425 54.252 1.173 RESID 71 (L): CB 44.679 44.679 44.595 0.084 RESID 71 (L): H 7.928 7.928 7.877 0.051 RESID 72 (C): N 122.098 122.098 121.068 1.030 RESID 72 (C): HA 5.864 5.864 5.234 0.630 RESID 72 (C): C 174.001 174.001 174.662 -0.661 RESID 72 (C): CA 55.301 55.301 57.498 -2.197 RESID 72 (C): CB 51.331 51.331 32.003 19.328 RESID 72 (C): H 8.595 8.595 8.876 -0.281 RESID 73 (T): N 113.928 113.928 115.898 -1.970 RESID 73 (T): HA 4.224 4.224 4.228 -0.004 RESID 73 (T): C 173.785 173.785 174.947 -1.162 RESID 73 (T): CA 63.047 63.047 62.977 0.070 RESID 73 (T): CB 70.775 70.775 69.492 1.283 RESID 73 (T): H 8.975 8.975 8.578 0.397 RESID 74 (S): N 116.660 116.660 117.752 -1.092 RESID 74 (S): HA 4.353 4.353 4.143 0.210 RESID 74 (S): C 175.264 175.264 176.045 -0.781 RESID 74 (S): CA 58.287 58.287 58.731 -0.444 RESID 74 (S): CB 64.606 64.606 64.438 0.168 RESID 74 (S): H 8.285 8.285 8.481 -0.196 RESID 75 (V): N 121.894 121.894 123.343 -1.449 RESID 75 (V): HA 3.700 3.700 2.776 0.924 RESID 75 (V): C 174.200 174.200 174.604 -0.404 RESID 75 (V): CA 62.391 62.391 63.951 -1.560 RESID 75 (V): CB 32.342 32.342 31.632 0.710 RESID 75 (V): H 7.632 7.632 8.101 -0.469 N HA C CA CB H RESID 3 (P): ----- -0.374 1.200 0.798 -0.504 ----- RESID 4 (S): 0.042 -0.085 0.043 0.837 -0.777 0.171 RESID 5 (A): 1.835 0.103 -0.051 -1.007 0.299 -0.098 RESID 6 (D): 1.538 -0.095 -0.472 -0.535 0.050 -0.154 RESID 7 (Q): 0.280 0.037 -0.491 0.037 0.346 0.122 RESID 8 (V): -1.239 0.128 -0.984 -1.332 -0.267 0.207 RESID 9 (R): 0.119 -0.214 1.206 1.188 -0.178 -0.291 RESID 10 (Y): 4.382 -0.005 -0.873 -1.131 -0.356 -0.367 RESID 11 (N): 0.154 0.221 0.296 ----- -1.508 -0.153 RESID 12 (Y): 8.906 0.197 -3.290 -0.847 0.022 0.563 RESID 13 (T): 5.644 -0.196 -0.729 0.591 -1.106 -1.033 RESID 14 (E): 2.443 -0.333 1.771 1.654 -1.056 -0.050 RESID 15 (L): 2.306 -0.389 ----- 1.994 -2.961 0.410 RESID 16 (P): ----- -0.122 0.019 0.892 0.115 ----- RESID 17 (N): -2.548 -0.096 0.521 -0.154 -1.062 -0.632 RESID 18 (G): -1.017 ----- -0.030 0.092 ----- 0.372 RESID 19 (E): -0.303 -0.066 0.208 0.256 0.786 -0.491 RESID 20 (Y): 2.294 -0.290 1.771 0.537 -1.406 0.033 RESID 21 (C): 3.260 -0.246 -1.156 -1.328 11.870 0.582 RESID 22 (Y): -2.345 0.237 -2.177 -1.790 -1.099 0.678 RESID 23 (T): -1.686 -0.429 ----- -0.997 -1.098 -0.584 RESID 24 (P): ----- -0.471 -0.216 1.828 -0.468 ----- RESID 25 (R): -2.535 -0.259 -0.091 1.749 -0.590 0.227 RESID 26 (R): 3.456 -0.293 1.841 3.181 -3.007 0.777 RESID 27 (R): -1.229 0.388 -0.216 ----- 1.038 -0.026 RESID 28 (C): -6.002 0.214 -0.463 -2.861 16.978 -0.710 RESID 29 (T): 0.503 -0.051 -0.457 -0.469 -0.074 1.431 RESID 30 (S): -1.550 -0.185 0.813 -0.331 -1.139 -0.364 RESID 31 (A): -0.502 -0.360 0.353 1.223 -0.906 0.374 RESID 32 (D): -2.059 0.026 0.982 -0.579 -0.784 -0.487 RESID 33 (Q): -0.042 -0.264 -0.302 -0.169 0.625 -0.217 RESID 34 (C): -3.350 0.582 -0.911 -4.246 11.670 -0.086 RESID 35 (C): -7.811 0.378 -2.392 -5.892 13.933 1.014 RESID 36 (R): -4.243 -0.644 ----- -0.083 -0.813 0.491 RESID 37 (P): ----- -0.243 -0.785 -0.567 -0.607 ----- RESID 38 (Y): 0.234 -0.142 0.410 0.083 0.241 0.067 RESID 39 (D): 1.042 0.010 -0.323 -1.592 -1.286 0.564 RESID 40 (T): -5.010 -0.017 -0.279 -1.638 0.230 -0.542 RESID 41 (T): -2.123 0.210 0.737 -0.595 0.715 0.635 RESID 42 (A): 0.031 0.033 1.468 0.193 1.707 -0.882 RESID 43 (A): 2.464 -0.039 -0.956 -0.653 2.576 0.394 RESID 44 (F): 0.523 0.165 -1.717 -0.316 0.625 0.869 RESID 45 (H): 2.153 0.405 -0.398 -0.589 2.584 -0.044 RESID 46 (G): -0.888 ----- -2.733 -0.343 ----- -0.179 RESID 47 (C): -4.323 -0.179 -1.161 -3.828 15.156 -0.097 RESID 48 (G): 0.301 ----- 1.270 1.621 ----- -0.064 RESID 49 (R): 4.795 0.118 -1.070 -0.908 0.150 0.616 RESID 50 (I): -2.535 -0.096 0.162 1.025 0.620 -0.544 RESID 51 (W): -0.054 0.389 ----- -1.365 -0.562 0.288 RESID 52 (P): ----- -0.128 0.833 1.587 -0.104 ----- RESID 53 (K): -2.335 -0.243 -1.070 0.453 1.549 0.183 RESID 54 (D): -0.377 -0.016 0.840 0.195 1.492 -1.321 RESID 55 (K): -2.539 -0.148 0.119 0.288 -0.029 -0.348 RESID 56 (R): 0.913 -0.045 0.206 0.324 1.013 0.427 RESID 57 (E): -1.216 -0.276 ----- 0.920 -0.515 0.297 RESID 58 (K): -2.130 -0.272 -0.265 -0.081 -0.937 -0.180 RESID 59 (V): -1.875 0.046 -0.034 0.200 0.109 -0.169 RESID 60 (D): -5.211 -0.105 0.901 -0.126 1.761 -0.534 RESID 61 (R): -2.638 0.140 1.852 1.535 3.049 0.119 RESID 62 (C): -2.469 0.923 3.290 -4.061 11.784 0.094 RESID 63 (Y): -3.506 -0.186 -0.098 1.452 0.970 0.919 RESID 64 (I): -0.074 0.261 1.173 ----- 0.416 0.608 RESID 65 (C): -3.559 0.378 -0.972 -1.534 18.646 0.289 RESID 66 (N): -3.361 -0.092 -1.236 0.924 -2.175 0.546 RESID 67 (N): 1.720 0.057 1.883 0.606 -0.489 -0.702 RESID 68 (E): -1.877 -0.220 -0.665 1.544 0.101 0.745 RESID 69 (K): -0.078 -0.572 -1.146 0.795 -1.688 0.116 RESID 70 (T): -1.658 0.023 0.760 -1.537 -0.132 0.255 RESID 71 (L): 2.479 0.002 -0.327 1.173 0.084 0.051 RESID 72 (C): 1.030 0.630 -0.661 -2.197 19.328 -0.281 RESID 73 (T): -1.970 -0.004 -1.162 0.070 1.283 0.397 RESID 74 (S): -1.092 0.210 -0.781 -0.444 0.168 -0.196 RESID 75 (V): -1.449 0.924 -0.404 -1.560 0.710 -0.469 DATA CS_STAT_INFO N RMS: 2.821 ppm Count: 69 Average Difference: 0.532 +/- 2.791 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 77 Average Difference: 0.014 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.156 ppm Count: 68 Average Difference: 0.097 +/- 1.161 ppm DATA CS_STAT_INFO CA RMS: 1.558 ppm Count: 71 Average Difference: 0.217 +/- 1.554 ppm DATA CS_STAT_INFO CB RMS: 5.221 ppm Count: 71 Average Difference: -1.630 +/- 4.995 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 69 Average Difference: -0.065 +/- 0.522 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.088 117.088 115.645 1.443 RESID 2 (T): HA 4.647 4.647 4.707 -0.060 RESID 2 (T): CA 60.100 60.100 59.794 0.306 RESID 2 (T): CB 69.896 69.896 69.102 0.794 RESID 2 (T): H 8.589 8.589 7.718 0.871 RESID 3 (P): HA 4.491 4.491 4.674 -0.183 RESID 3 (P): C 176.612 176.612 175.158 1.454 RESID 3 (P): CA 63.242 63.242 62.676 0.566 RESID 3 (P): CB 32.265 32.265 33.106 -0.841 RESID 4 (S): N 115.809 115.809 115.544 0.265 RESID 4 (S): HA 4.462 4.462 4.539 -0.077 RESID 4 (S): C 174.858 174.858 174.685 0.173 RESID 4 (S): CA 58.094 58.094 57.294 0.800 RESID 4 (S): CB 64.309 64.309 65.621 -1.312 RESID 4 (S): H 8.221 8.221 7.947 0.274 RESID 5 (A): N 125.967 125.967 124.255 1.712 RESID 5 (A): HA 4.222 4.222 4.127 0.095 RESID 5 (A): C 178.703 178.703 178.481 0.222 RESID 5 (A): CA 53.717 53.717 54.752 -1.035 RESID 5 (A): CB 18.682 18.682 18.385 0.297 RESID 5 (A): H 8.586 8.586 8.730 -0.144 RESID 6 (D): N 118.445 118.445 117.005 1.440 RESID 6 (D): HA 4.389 4.389 4.482 -0.093 RESID 6 (D): C 177.831 177.831 178.522 -0.691 RESID 6 (D): CA 55.739 55.739 56.240 -0.501 RESID 6 (D): CB 40.830 40.830 40.633 0.197 RESID 6 (D): H 8.241 8.241 8.363 -0.122 RESID 7 (Q): N 117.860 117.860 117.423 0.437 RESID 7 (Q): HA 4.212 4.212 4.178 0.034 RESID 7 (Q): C 176.776 176.776 177.151 -0.375 RESID 7 (Q): CA 58.131 58.131 58.102 0.029 RESID 7 (Q): CB 29.842 29.842 29.518 0.324 RESID 7 (Q): H 8.210 8.210 8.182 0.028 RESID 8 (V): N 108.579 108.579 109.796 -1.217 RESID 8 (V): HA 4.378 4.378 4.233 0.145 RESID 8 (V): C 174.825 174.825 175.873 -1.048 RESID 8 (V): CA 59.994 59.994 61.434 -1.440 RESID 8 (V): CB 30.694 30.694 31.202 -0.508 RESID 8 (V): H 7.275 7.275 7.067 0.208 RESID 9 (R): N 121.186 121.186 120.523 0.663 RESID 9 (R): HA 4.185 4.185 4.359 -0.174 RESID 9 (R): C 176.196 176.196 175.102 1.094 RESID 9 (R): CA 57.023 57.023 56.068 0.955 RESID 9 (R): CB 31.469 31.469 31.598 -0.129 RESID 9 (R): H 7.196 7.196 7.207 -0.011 RESID 10 (Y): N 119.087 119.087 114.820 4.267 RESID 10 (Y): HA 5.083 5.083 5.318 -0.235 RESID 10 (Y): C 173.055 173.055 173.277 -0.222 RESID 10 (Y): CA 54.637 54.637 55.797 -1.160 RESID 10 (Y): CB 41.175 41.175 41.784 -0.609 RESID 10 (Y): H 7.599 7.599 7.992 -0.393 RESID 11 (N): N 118.812 118.812 118.602 0.210 RESID 11 (N): HA 4.760 4.760 4.623 0.137 RESID 11 (N): C 174.212 174.212 174.057 0.155 RESID 11 (N): CB 39.171 39.171 41.607 -2.436 RESID 11 (N): H 8.605 8.605 8.811 -0.206 RESID 12 (Y): N 130.156 130.156 122.898 7.258 RESID 12 (Y): HA 4.892 4.892 4.708 0.184 RESID 12 (Y): C 173.280 173.280 176.344 -3.064 RESID 12 (Y): CA 57.951 57.951 58.517 -0.566 RESID 12 (Y): CB 38.465 38.465 38.083 0.382 RESID 12 (Y): H 9.064 9.064 8.557 0.507 RESID 13 (T): N 122.015 122.015 115.652 6.363 RESID 13 (T): HA 4.554 4.554 4.790 -0.236 RESID 13 (T): C 172.136 172.136 173.082 -0.946 RESID 13 (T): CA 60.106 60.106 59.706 0.400 RESID 13 (T): CB 70.333 70.333 71.362 -1.030 RESID 13 (T): H 7.546 7.546 8.419 -0.873 RESID 14 (E): N 122.711 122.711 120.115 2.596 RESID 14 (E): HA 3.777 3.777 4.115 -0.338 RESID 14 (E): C 177.329 177.329 175.539 1.790 RESID 14 (E): CA 57.385 57.385 55.748 1.637 RESID 14 (E): CB 30.200 30.200 31.275 -1.075 RESID 14 (E): H 8.347 8.347 8.402 -0.055 RESID 15 (L): N 124.320 124.320 122.058 2.262 RESID 15 (L): HA 4.465 4.465 4.844 -0.379 RESID 15 (L): CA 53.561 53.561 51.632 1.929 RESID 15 (L): CB 40.371 40.371 43.214 -2.843 RESID 15 (L): H 9.075 9.075 8.708 0.367 RESID 16 (P): HA 4.256 4.256 4.330 -0.074 RESID 16 (P): C 176.513 176.513 176.260 0.253 RESID 16 (P): CA 65.263 65.263 64.675 0.588 RESID 16 (P): CB 31.678 31.678 31.296 0.382 RESID 17 (N): N 112.004 112.004 114.496 -2.492 RESID 17 (N): HA 4.544 4.544 4.636 -0.092 RESID 17 (N): C 176.680 176.680 176.133 0.547 RESID 17 (N): CA 52.734 52.734 52.882 -0.148 RESID 17 (N): CB 37.357 37.357 38.420 -1.063 RESID 17 (N): H 7.424 7.424 8.045 -0.621 RESID 18 (G): N 108.662 108.662 109.678 -1.016 RESID 18 (G): C 174.170 174.170 174.210 -0.040 RESID 18 (G): CA 45.189 45.189 45.074 0.115 RESID 18 (G): H 8.209 8.209 7.831 0.378 RESID 19 (E): N 119.752 119.752 120.108 -0.356 RESID 19 (E): HA 4.478 4.478 4.533 -0.055 RESID 19 (E): C 176.133 176.133 175.956 0.177 RESID 19 (E): CA 55.160 55.160 55.056 0.104 RESID 19 (E): CB 31.300 31.300 30.522 0.778 RESID 19 (E): H 7.613 7.613 8.108 -0.495 RESID 20 (Y): N 120.277 120.277 117.778 2.499 RESID 20 (Y): HA 4.203 4.203 4.508 -0.305 RESID 20 (Y): C 176.660 176.660 174.739 1.921 RESID 20 (Y): CA 61.120 61.120 60.407 0.713 RESID 20 (Y): CB 39.115 39.115 40.645 -1.530 RESID 20 (Y): H 8.691 8.691 8.663 0.028 RESID 21 (C): N 115.649 115.649 112.732 2.917 RESID 21 (C): HA 4.441 4.441 4.657 -0.216 RESID 21 (C): C 171.918 171.918 173.056 -1.138 RESID 21 (C): CA 55.104 55.104 56.401 -1.297 RESID 21 (C): CB 41.783 41.783 29.926 11.857 RESID 21 (C): H 8.051 8.051 7.456 0.595 RESID 22 (Y): N 120.251 120.251 122.584 -2.333 RESID 22 (Y): HA 4.916 4.916 4.682 0.234 RESID 22 (Y): C 174.482 174.482 176.650 -2.168 RESID 22 (Y): CA 55.333 55.333 57.131 -1.798 RESID 22 (Y): CB 37.509 37.509 38.635 -1.125 RESID 22 (Y): H 9.515 9.515 8.814 0.701 RESID 23 (T): N 117.046 117.046 118.538 -1.492 RESID 23 (T): HA 3.577 3.577 3.998 -0.421 RESID 23 (T): CA 60.603 60.603 61.605 -1.002 RESID 23 (T): CB 66.902 66.902 68.022 -1.120 RESID 23 (T): H 8.049 8.049 8.637 -0.588 RESID 24 (P): HA 3.813 3.813 4.304 -0.491 RESID 24 (P): C 176.768 176.768 176.749 0.019 RESID 24 (P): CA 65.026 65.026 63.280 1.746 RESID 24 (P): CB 31.597 31.597 32.036 -0.439 RESID 25 (R): N 112.632 112.632 115.999 -3.367 RESID 25 (R): HA 3.738 3.738 3.958 -0.220 RESID 25 (R): C 175.661 175.661 175.606 0.055 RESID 25 (R): CA 59.482 59.482 57.608 1.873 RESID 25 (R): CB 27.713 27.713 28.321 -0.608 RESID 25 (R): H 9.026 9.026 8.947 0.079 RESID 26 (R): N 122.605 122.605 119.273 3.332 RESID 26 (R): HA 4.271 4.271 4.560 -0.289 RESID 26 (R): C 176.575 176.575 174.832 1.743 RESID 26 (R): CA 56.864 56.864 53.574 3.290 RESID 26 (R): CB 30.409 30.409 33.186 -2.777 RESID 26 (R): H 8.351 8.351 7.564 0.787 RESID 27 (R): N 123.927 123.927 125.254 -1.327 RESID 27 (R): HA 4.779 4.779 4.413 0.366 RESID 27 (R): C 175.533 175.533 175.786 -0.253 RESID 27 (R): CB 30.596 30.596 29.639 0.957 RESID 27 (R): H 8.488 8.488 8.536 -0.048 RESID 28 (C): N 117.880 117.880 122.801 -4.921 RESID 28 (C): HA 5.280 5.280 5.099 0.181 RESID 28 (C): C 173.693 173.693 173.991 -0.298 RESID 28 (C): CA 53.207 53.207 56.060 -2.853 RESID 28 (C): CB 48.562 48.562 31.415 17.147 RESID 28 (C): H 8.165 8.165 8.707 -0.542 RESID 29 (T): N 111.260 111.260 112.199 -0.939 RESID 29 (T): HA 4.510 4.510 4.466 0.044 RESID 29 (T): C 174.605 174.605 175.159 -0.554 RESID 29 (T): CA 61.935 61.935 62.379 -0.444 RESID 29 (T): CB 70.119 70.119 70.531 -0.412 RESID 29 (T): H 9.863 9.863 8.438 1.425 RESID 30 (S): N 116.499 116.499 118.260 -1.761 RESID 30 (S): HA 4.621 4.621 4.810 -0.189 RESID 30 (S): C 174.756 174.756 174.003 0.753 RESID 30 (S): CA 56.770 56.770 56.385 0.385 RESID 30 (S): CB 65.163 65.163 66.162 -0.999 RESID 30 (S): H 7.842 7.842 8.568 -0.726 RESID 31 (A): N 126.961 126.961 126.901 0.060 RESID 31 (A): HA 3.803 3.803 4.174 -0.371 RESID 31 (A): C 178.519 178.519 178.228 0.291 RESID 31 (A): CA 55.677 55.677 54.560 1.117 RESID 31 (A): CB 17.686 17.686 18.422 -0.737 RESID 31 (A): H 9.143 9.143 8.818 0.325 RESID 32 (D): N 114.156 114.156 116.093 -1.937 RESID 32 (D): HA 4.434 4.434 4.417 0.017 RESID 32 (D): C 178.382 178.382 177.412 0.970 RESID 32 (D): CA 56.149 56.149 56.739 -0.590 RESID 32 (D): CB 40.100 40.100 40.914 -0.814 RESID 32 (D): H 8.090 8.090 8.570 -0.480 RESID 33 (Q): N 116.824 116.824 116.510 0.314 RESID 33 (Q): HA 3.863 3.863 4.119 -0.256 RESID 33 (Q): C 176.437 176.437 176.299 0.138 RESID 33 (Q): CA 57.098 57.098 57.182 -0.084 RESID 33 (Q): CB 29.902 29.902 29.209 0.693 RESID 33 (Q): H 7.325 7.325 7.574 -0.249 RESID 34 (C): N 116.791 116.791 120.177 -3.386 RESID 34 (C): HA 4.988 4.988 4.297 0.691 RESID 34 (C): C 174.705 174.705 175.852 -1.147 RESID 34 (C): CA 54.699 54.699 58.602 -3.903 RESID 34 (C): CB 37.952 37.952 26.316 11.636 RESID 34 (C): H 7.392 7.392 7.398 -0.006 RESID 35 (C): N 120.838 120.838 128.703 -7.865 RESID 35 (C): HA 4.500 4.500 4.130 0.370 RESID 35 (C): C 172.770 172.770 175.063 -2.293 RESID 35 (C): CA 55.169 55.169 61.104 -5.935 RESID 35 (C): CB 40.170 40.170 26.283 13.887 RESID 35 (C): H 9.263 9.263 8.268 0.995 RESID 36 (R): N 120.291 120.291 124.849 -4.558 RESID 36 (R): HA 3.977 3.977 4.591 -0.614 RESID 36 (R): CA 53.859 53.859 54.250 -0.391 RESID 36 (R): CB 29.409 29.409 30.296 -0.887 RESID 36 (R): H 9.008 9.008 8.521 0.487 RESID 37 (P): HA 4.620 4.620 4.872 -0.252 RESID 37 (P): C 175.468 175.468 176.394 -0.926 RESID 37 (P): CA 61.922 61.922 62.448 -0.526 RESID 37 (P): CB 32.245 32.245 32.820 -0.575 RESID 38 (Y): N 120.939 120.939 121.378 -0.439 RESID 38 (Y): HA 4.019 4.019 4.151 -0.132 RESID 38 (Y): C 175.921 175.921 175.311 0.610 RESID 38 (Y): CA 60.973 60.973 60.945 0.028 RESID 38 (Y): CB 39.274 39.274 38.999 0.275 RESID 38 (Y): H 8.008 8.008 7.934 0.074 RESID 39 (D): N 116.741 116.741 116.458 0.283 RESID 39 (D): HA 4.886 4.886 5.023 -0.137 RESID 39 (D): C 176.845 176.845 176.535 0.310 RESID 39 (D): CA 51.757 51.757 53.870 -2.113 RESID 39 (D): CB 40.339 40.339 41.773 -1.434 RESID 39 (D): H 8.488 8.488 8.077 0.411 RESID 40 (T): N 113.915 113.915 117.199 -3.284 RESID 40 (T): HA 4.350 4.350 4.302 0.048 RESID 40 (T): C 176.048 176.048 176.880 -0.832 RESID 40 (T): CA 63.336 63.336 65.033 -1.697 RESID 40 (T): CB 68.620 68.620 68.826 -0.206 RESID 40 (T): H 8.244 8.244 8.778 -0.534 RESID 41 (T): N 113.431 113.431 115.207 -1.776 RESID 41 (T): HA 4.506 4.506 4.256 0.249 RESID 41 (T): C 175.519 175.519 174.411 1.108 RESID 41 (T): CA 63.401 63.401 62.637 0.764 RESID 41 (T): CB 69.298 69.298 68.744 0.554 RESID 41 (T): H 8.547 8.547 8.141 0.406 RESID 42 (A): N 122.783 122.783 122.619 0.164 RESID 42 (A): HA 4.671 4.671 4.681 -0.010 RESID 42 (A): C 176.849 176.849 175.484 1.365 RESID 42 (A): CA 51.909 51.909 51.586 0.323 RESID 42 (A): CB 21.954 21.954 20.568 1.386 RESID 42 (A): H 7.218 7.218 7.894 -0.676 RESID 43 (A): N 123.174 123.174 120.842 2.332 RESID 43 (A): HA 4.883 4.883 4.867 0.016 RESID 43 (A): C 173.998 173.998 174.894 -0.896 RESID 43 (A): CA 51.764 51.764 52.461 -0.697 RESID 43 (A): CB 23.357 23.357 20.808 2.549 RESID 43 (A): H 7.744 7.744 7.416 0.328 RESID 44 (F): N 114.138 114.138 114.106 0.032 RESID 44 (F): HA 5.230 5.230 5.096 0.134 RESID 44 (F): C 171.217 171.217 173.101 -1.884 RESID 44 (F): CA 56.190 56.190 56.307 -0.117 RESID 44 (F): CB 42.248 42.248 41.812 0.436 RESID 44 (F): H 9.001 9.001 8.270 0.731 RESID 45 (H): N 117.879 117.879 115.760 2.119 RESID 45 (H): HA 5.535 5.535 5.088 0.447 RESID 45 (H): C 173.904 173.904 174.371 -0.467 RESID 45 (H): CA 53.226 53.226 53.875 -0.649 RESID 45 (H): CB 35.631 35.631 33.004 2.627 RESID 45 (H): H 8.221 8.221 8.337 -0.116 RESID 46 (G): N 104.953 104.953 106.286 -1.333 RESID 46 (G): C 168.387 168.387 171.035 -2.648 RESID 46 (G): CA 44.804 44.804 45.099 -0.294 RESID 46 (G): H 7.605 7.605 7.691 -0.086 RESID 47 (C): N 117.423 117.423 123.263 -5.840 RESID 47 (C): HA 5.086 5.086 5.031 0.055 RESID 47 (C): C 174.451 174.451 174.664 -0.213 RESID 47 (C): CA 54.199 54.199 57.239 -3.041 RESID 47 (C): CB 42.627 42.627 26.486 16.141 RESID 47 (C): H 8.417 8.417 8.597 -0.180 RESID 48 (G): N 113.477 113.477 116.794 -3.317 RESID 48 (G): C 173.222 173.222 172.237 0.985 RESID 48 (G): CA 46.863 46.863 45.447 1.416 RESID 48 (G): H 9.179 9.179 8.899 0.280 RESID 49 (R): N 124.846 124.846 120.799 4.047 RESID 49 (R): HA 4.885 4.885 4.803 0.082 RESID 49 (R): C 174.582 174.582 175.604 -1.022 RESID 49 (R): CA 54.256 54.256 55.503 -1.247 RESID 49 (R): CB 30.440 30.440 30.958 -0.518 RESID 49 (R): H 9.122 9.122 8.506 0.616 RESID 50 (I): N 115.179 115.179 117.376 -2.197 RESID 50 (I): HA 3.931 3.931 4.108 -0.177 RESID 50 (I): C 175.396 175.396 175.741 -0.345 RESID 50 (I): CA 62.264 62.264 60.438 1.826 RESID 50 (I): CB 38.319 38.319 38.866 -0.547 RESID 50 (I): H 7.717 7.717 8.269 -0.552 RESID 51 (W): N 120.956 120.956 120.303 0.653 RESID 51 (W): HA 5.373 5.373 4.966 0.407 RESID 51 (W): CA 53.819 53.819 54.292 -0.473 RESID 51 (W): CB 30.432 30.432 30.539 -0.107 RESID 51 (W): H 7.593 7.593 7.457 0.136 RESID 52 (P): HA 4.187 4.187 4.314 -0.127 RESID 52 (P): C 178.771 178.771 178.353 0.418 RESID 52 (P): CA 66.379 66.379 65.164 1.215 RESID 52 (P): CB 32.088 32.088 32.376 -0.288 RESID 53 (K): N 117.078 117.078 117.969 -0.891 RESID 53 (K): HA 3.973 3.973 4.046 -0.073 RESID 53 (K): C 177.324 177.324 178.416 -1.092 RESID 53 (K): CA 59.885 59.885 59.935 -0.050 RESID 53 (K): CB 33.461 33.461 31.966 1.495 RESID 53 (K): H 8.716 8.716 8.370 0.346 RESID 54 (D): N 117.718 117.718 118.437 -0.719 RESID 54 (D): HA 4.505 4.505 4.561 -0.056 RESID 54 (D): C 178.760 178.760 178.388 0.372 RESID 54 (D): CA 56.871 56.871 56.681 0.190 RESID 54 (D): CB 41.683 41.683 40.338 1.345 RESID 54 (D): H 7.118 7.118 7.992 -0.874 RESID 55 (K): N 118.047 118.047 121.012 -2.965 RESID 55 (K): HA 3.979 3.979 3.908 0.071 RESID 55 (K): C 179.406 179.406 178.882 0.524 RESID 55 (K): CA 59.239 59.239 60.131 -0.892 RESID 55 (K): CB 32.767 32.767 32.240 0.526 RESID 55 (K): H 7.707 7.707 7.590 0.117 RESID 56 (R): N 119.454 119.454 118.696 0.758 RESID 56 (R): HA 4.118 4.118 4.131 -0.013 RESID 56 (R): C 178.202 178.202 177.883 0.319 RESID 56 (R): CA 58.893 58.893 58.792 0.101 RESID 56 (R): CB 30.577 30.577 30.014 0.563 RESID 56 (R): H 8.357 8.357 7.670 0.687 RESID 57 (E): N 116.713 116.713 117.787 -1.074 RESID 57 (E): HA 4.092 4.092 4.325 -0.233 RESID 57 (E): CA 57.218 57.218 56.087 1.131 RESID 57 (E): CB 29.878 29.878 29.455 0.423 RESID 57 (E): H 8.115 8.115 7.418 0.697 RESID 58 (K): N 115.386 115.386 116.580 -1.194 RESID 58 (K): HA 3.668 3.668 3.924 -0.256 RESID 58 (K): C 174.596 174.596 174.791 -0.195 RESID 58 (K): CA 57.062 57.062 57.185 -0.124 RESID 58 (K): CB 29.015 29.015 30.131 -1.116 RESID 58 (K): H 7.752 7.752 8.195 -0.443 RESID 59 (V): N 117.088 117.088 119.566 -2.478 RESID 59 (V): HA 4.278 4.278 4.255 0.023 RESID 59 (V): C 173.825 173.825 174.041 -0.216 RESID 59 (V): CA 60.867 60.867 59.967 0.901 RESID 59 (V): CB 35.120 35.120 34.017 1.103 RESID 59 (V): H 7.468 7.468 7.542 -0.074 RESID 60 (D): N 124.265 124.265 129.383 -5.118 RESID 60 (D): HA 4.510 4.510 4.735 -0.225 RESID 60 (D): C 176.358 176.358 175.259 1.099 RESID 60 (D): CA 54.875 54.875 54.377 0.498 RESID 60 (D): CB 42.428 42.428 40.958 1.470 RESID 60 (D): H 7.998 7.998 8.510 -0.512 RESID 61 (R): N 120.787 120.787 123.040 -2.253 RESID 61 (R): HA 5.348 5.348 5.178 0.170 RESID 61 (R): C 177.503 177.503 175.812 1.691 RESID 61 (R): CA 55.161 55.161 53.690 1.471 RESID 61 (R): CB 36.924 36.924 34.193 2.731 RESID 61 (R): H 9.166 9.166 9.020 0.146 RESID 62 (C): N 120.884 120.884 122.918 -2.034 RESID 62 (C): HA 5.537 5.537 4.488 1.049 RESID 62 (C): C 177.442 177.442 174.100 3.342 RESID 62 (C): CA 55.070 55.070 59.254 -4.184 RESID 62 (C): CB 38.199 38.199 26.321 11.878 RESID 62 (C): H 8.813 8.813 8.625 0.188 RESID 63 (Y): N 122.099 122.099 125.301 -3.202 RESID 63 (Y): HA 4.991 4.991 5.195 -0.204 RESID 63 (Y): C 173.066 173.066 173.182 -0.116 RESID 63 (Y): CA 56.849 56.849 55.265 1.584 RESID 63 (Y): CB 42.027 42.027 40.951 1.076 RESID 63 (Y): H 9.065 9.065 8.148 0.917 RESID 64 (I): N 119.909 119.909 119.409 0.500 RESID 64 (I): HA 4.835 4.835 4.582 0.253 RESID 64 (I): C 175.853 175.853 174.652 1.201 RESID 64 (I): CB 41.912 41.912 41.464 0.448 RESID 64 (I): H 8.471 8.471 7.890 0.581 RESID 65 (C): N 121.445 121.445 125.199 -3.754 RESID 65 (C): HA 5.627 5.627 5.207 0.420 RESID 65 (C): C 173.189 173.189 174.172 -0.983 RESID 65 (C): CA 55.479 55.479 57.025 -1.546 RESID 65 (C): CB 49.868 49.868 30.902 18.965 RESID 65 (C): H 8.227 8.227 7.990 0.237 RESID 66 (N): N 116.965 116.965 120.397 -3.432 RESID 66 (N): HA 4.867 4.867 4.808 0.059 RESID 66 (N): C 176.131 176.131 176.941 -0.810 RESID 66 (N): CA 52.671 52.671 51.823 0.848 RESID 66 (N): CB 37.047 37.047 38.865 -1.818 RESID 66 (N): H 8.851 8.851 8.220 0.631 RESID 67 (N): N 120.024 120.024 117.741 2.283 RESID 67 (N): HA 4.628 4.628 4.664 -0.036 RESID 67 (N): C 177.594 177.594 176.226 1.368 RESID 67 (N): CA 56.696 56.696 56.069 0.627 RESID 67 (N): CB 37.563 37.563 38.612 -1.049 RESID 67 (N): H 8.034 8.034 8.670 -0.636 RESID 68 (E): N 116.745 116.745 116.996 -0.251 RESID 68 (E): HA 4.133 4.133 4.288 -0.155 RESID 68 (E): C 175.401 175.401 176.209 -0.808 RESID 68 (E): CA 57.911 57.911 56.536 1.375 RESID 68 (E): CB 29.601 29.601 29.403 0.198 RESID 68 (E): H 9.147 9.147 8.408 0.739 RESID 69 (K): N 116.160 116.160 116.747 -0.587 RESID 69 (K): HA 3.672 3.672 4.222 -0.550 RESID 69 (K): C 175.378 175.378 176.344 -0.966 RESID 69 (K): CA 58.499 58.499 57.643 0.856 RESID 69 (K): CB 28.959 28.959 30.173 -1.214 RESID 69 (K): H 8.460 8.460 8.350 0.110 RESID 70 (T): N 108.541 108.541 109.374 -0.833 RESID 70 (T): HA 4.359 4.359 4.346 0.013 RESID 70 (T): C 175.227 175.227 174.300 0.927 RESID 70 (T): CA 61.566 61.566 62.526 -0.960 RESID 70 (T): CB 70.002 70.002 70.260 -0.258 RESID 70 (T): H 8.603 8.603 8.460 0.143 RESID 71 (L): N 125.002 125.002 122.405 2.597 RESID 71 (L): HA 4.709 4.709 4.713 -0.004 RESID 71 (L): C 174.270 174.270 174.401 -0.131 RESID 71 (L): CA 55.425 55.425 54.483 0.943 RESID 71 (L): CB 44.679 44.679 45.412 -0.733 RESID 71 (L): H 7.928 7.928 7.877 0.051 RESID 72 (C): N 122.098 122.098 120.391 1.707 RESID 72 (C): HA 5.864 5.864 5.262 0.602 RESID 72 (C): C 174.001 174.001 174.508 -0.507 RESID 72 (C): CA 55.301 55.301 57.539 -2.238 RESID 72 (C): CB 51.331 51.331 32.233 19.098 RESID 72 (C): H 8.595 8.595 8.723 -0.128 RESID 73 (T): N 113.928 113.928 115.315 -1.387 RESID 73 (T): HA 4.224 4.224 4.263 -0.039 RESID 73 (T): C 173.785 173.785 174.682 -0.897 RESID 73 (T): CA 63.047 63.047 63.099 -0.052 RESID 73 (T): CB 70.775 70.775 69.386 1.389 RESID 73 (T): H 8.975 8.975 8.593 0.382 RESID 74 (S): N 116.660 116.660 118.191 -1.531 RESID 74 (S): HA 4.353 4.353 4.155 0.198 RESID 74 (S): C 175.264 175.264 175.844 -0.580 RESID 74 (S): CA 58.287 58.287 57.828 0.459 RESID 74 (S): CB 64.606 64.606 64.065 0.541 RESID 74 (S): H 8.285 8.285 8.458 -0.173 RESID 75 (V): N 121.894 121.894 124.150 -2.256 RESID 75 (V): HA 3.700 3.700 2.812 0.888 RESID 75 (V): C 174.200 174.200 174.623 -0.423 RESID 75 (V): CA 62.391 62.391 63.725 -1.334 RESID 75 (V): CB 32.342 32.342 31.145 1.198 RESID 75 (V): H 7.632 7.632 8.030 -0.398 N HA C CA CB H RESID 3 (P): ----- -0.183 1.454 0.566 -0.841 ----- RESID 4 (S): 0.265 -0.077 0.173 0.800 -1.312 0.274 RESID 5 (A): 1.712 0.095 0.222 -1.035 0.297 -0.144 RESID 6 (D): 1.440 -0.093 -0.691 -0.501 0.197 -0.122 RESID 7 (Q): 0.437 0.034 -0.375 0.029 0.324 0.028 RESID 8 (V): -1.217 0.145 -1.048 -1.440 -0.508 0.208 RESID 9 (R): 0.663 -0.174 1.094 0.955 -0.129 -0.011 RESID 10 (Y): 4.267 -0.235 -0.222 -1.160 -0.609 -0.393 RESID 11 (N): 0.210 0.137 0.155 ----- -2.436 -0.206 RESID 12 (Y): 7.258 0.184 -3.064 -0.566 0.382 0.507 RESID 13 (T): 6.363 -0.236 -0.946 0.400 -1.030 -0.873 RESID 14 (E): 2.596 -0.338 1.790 1.637 -1.075 -0.055 RESID 15 (L): 2.262 -0.379 ----- 1.929 -2.843 0.367 RESID 16 (P): ----- -0.074 0.253 0.588 0.382 ----- RESID 17 (N): -2.492 -0.092 0.547 -0.148 -1.063 -0.621 RESID 18 (G): -1.016 ----- -0.040 0.115 ----- 0.378 RESID 19 (E): -0.356 -0.055 0.177 0.104 0.778 -0.495 RESID 20 (Y): 2.499 -0.305 1.921 0.713 -1.530 0.028 RESID 21 (C): 2.917 -0.216 -1.138 -1.297 11.857 0.595 RESID 22 (Y): -2.333 0.234 -2.168 -1.798 -1.125 0.701 RESID 23 (T): -1.492 -0.421 ----- -1.002 -1.120 -0.588 RESID 24 (P): ----- -0.491 0.019 1.746 -0.439 ----- RESID 25 (R): -3.367 -0.220 0.055 1.873 -0.608 0.079 RESID 26 (R): 3.332 -0.289 1.743 3.290 -2.777 0.787 RESID 27 (R): -1.327 0.366 -0.253 ----- 0.957 -0.048 RESID 28 (C): -4.921 0.181 -0.298 -2.853 17.147 -0.542 RESID 29 (T): -0.939 0.044 -0.554 -0.444 -0.412 1.425 RESID 30 (S): -1.761 -0.189 0.753 0.385 -0.999 -0.726 RESID 31 (A): 0.060 -0.371 0.291 1.117 -0.737 0.325 RESID 32 (D): -1.937 0.017 0.970 -0.590 -0.814 -0.480 RESID 33 (Q): 0.314 -0.256 0.138 -0.084 0.693 -0.249 RESID 34 (C): -3.386 0.691 -1.147 -3.903 11.636 -0.006 RESID 35 (C): -7.865 0.370 -2.293 -5.935 13.887 0.995 RESID 36 (R): -4.558 -0.614 ----- -0.391 -0.887 0.487 RESID 37 (P): ----- -0.252 -0.926 -0.526 -0.575 ----- RESID 38 (Y): -0.439 -0.132 0.610 0.028 0.275 0.074 RESID 39 (D): 0.283 -0.137 0.310 -2.113 -1.434 0.411 RESID 40 (T): -3.284 0.048 -0.832 -1.697 -0.206 -0.534 RESID 41 (T): -1.776 0.249 1.108 0.764 0.554 0.406 RESID 42 (A): 0.164 -0.010 1.365 0.323 1.386 -0.676 RESID 43 (A): 2.332 0.016 -0.896 -0.697 2.549 0.328 RESID 44 (F): 0.032 0.134 -1.884 -0.117 0.436 0.731 RESID 45 (H): 2.119 0.447 -0.467 -0.649 2.627 -0.116 RESID 46 (G): -1.333 ----- -2.648 -0.294 ----- -0.086 RESID 47 (C): -5.840 0.055 -0.213 -3.041 16.141 -0.180 RESID 48 (G): -3.317 ----- 0.985 1.416 ----- 0.280 RESID 49 (R): 4.047 0.082 -1.022 -1.247 -0.518 0.616 RESID 50 (I): -2.197 -0.177 -0.345 1.826 -0.547 -0.552 RESID 51 (W): 0.653 0.407 ----- -0.473 -0.107 0.136 RESID 52 (P): ----- -0.127 0.418 1.215 -0.288 ----- RESID 53 (K): -0.891 -0.073 -1.092 -0.050 1.495 0.346 RESID 54 (D): -0.719 -0.056 0.372 0.190 1.345 -0.874 RESID 55 (K): -2.965 0.071 0.524 -0.892 0.526 0.117 RESID 56 (R): 0.758 -0.013 0.319 0.101 0.563 0.687 RESID 57 (E): -1.074 -0.233 ----- 1.131 0.423 0.697 RESID 58 (K): -1.194 -0.256 -0.195 -0.124 -1.116 -0.443 RESID 59 (V): -2.478 0.023 -0.216 0.901 1.103 -0.074 RESID 60 (D): -5.118 -0.225 1.099 0.498 1.470 -0.512 RESID 61 (R): -2.253 0.170 1.691 1.471 2.731 0.146 RESID 62 (C): -2.034 1.049 3.342 -4.184 11.878 0.188 RESID 63 (Y): -3.202 -0.204 -0.116 1.584 1.076 0.917 RESID 64 (I): 0.500 0.253 1.201 ----- 0.448 0.581 RESID 65 (C): -3.754 0.420 -0.983 -1.546 18.965 0.237 RESID 66 (N): -3.432 0.059 -0.810 0.848 -1.818 0.631 RESID 67 (N): 2.283 -0.036 1.368 0.627 -1.049 -0.636 RESID 68 (E): -0.251 -0.155 -0.808 1.375 0.198 0.739 RESID 69 (K): -0.587 -0.550 -0.966 0.856 -1.214 0.110 RESID 70 (T): -0.833 0.013 0.927 -0.960 -0.258 0.143 RESID 71 (L): 2.597 -0.004 -0.131 0.943 -0.733 0.051 RESID 72 (C): 1.707 0.602 -0.507 -2.238 19.098 -0.128 RESID 73 (T): -1.387 -0.039 -0.897 -0.052 1.389 0.382 RESID 74 (S): -1.531 0.198 -0.580 0.459 0.541 -0.173 RESID 75 (V): -2.256 0.888 -0.423 -1.334 1.198 -0.398 DATA CS_STAT_INFO N RMS: 2.750 ppm Count: 69 Average Difference: 0.545 +/- 2.715 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 77 Average Difference: 0.005 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.121 ppm Count: 68 Average Difference: 0.056 +/- 1.128 ppm DATA CS_STAT_INFO CA RMS: 1.529 ppm Count: 71 Average Difference: 0.173 +/- 1.530 ppm DATA CS_STAT_INFO CB RMS: 5.276 ppm Count: 71 Average Difference: -1.614 +/- 5.059 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 69 Average Difference: -0.088 +/- 0.496 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.088 117.088 114.264 2.824 RESID 2 (T): HA 4.647 4.647 4.710 -0.063 RESID 2 (T): CA 60.100 60.100 59.713 0.387 RESID 2 (T): CB 69.896 69.896 70.073 -0.177 RESID 2 (T): H 8.589 8.589 8.082 0.507 RESID 3 (P): HA 4.491 4.491 4.564 -0.073 RESID 3 (P): C 176.612 176.612 175.479 1.133 RESID 3 (P): CA 63.242 63.242 63.003 0.239 RESID 3 (P): CB 32.265 32.265 32.502 -0.237 RESID 4 (S): N 115.809 115.809 116.882 -1.073 RESID 4 (S): HA 4.462 4.462 4.592 -0.130 RESID 4 (S): C 174.858 174.858 174.721 0.137 RESID 4 (S): CA 58.094 58.094 57.269 0.825 RESID 4 (S): CB 64.309 64.309 66.065 -1.756 RESID 4 (S): H 8.221 8.221 7.817 0.404 RESID 5 (A): N 125.967 125.967 124.463 1.504 RESID 5 (A): HA 4.222 4.222 4.074 0.148 RESID 5 (A): C 178.703 178.703 178.972 -0.269 RESID 5 (A): CA 53.717 53.717 55.009 -1.292 RESID 5 (A): CB 18.682 18.682 18.353 0.329 RESID 5 (A): H 8.586 8.586 8.754 -0.168 RESID 6 (D): N 118.445 118.445 116.951 1.494 RESID 6 (D): HA 4.389 4.389 4.441 -0.052 RESID 6 (D): C 177.831 177.831 178.956 -1.125 RESID 6 (D): CA 55.739 55.739 56.777 -1.038 RESID 6 (D): CB 40.830 40.830 40.802 0.028 RESID 6 (D): H 8.241 8.241 8.523 -0.282 RESID 7 (Q): N 117.860 117.860 117.175 0.685 RESID 7 (Q): HA 4.212 4.212 4.230 -0.018 RESID 7 (Q): C 176.776 176.776 177.371 -0.595 RESID 7 (Q): CA 58.131 58.131 57.977 0.153 RESID 7 (Q): CB 29.842 29.842 29.552 0.290 RESID 7 (Q): H 8.210 8.210 8.139 0.071 RESID 8 (V): N 108.579 108.579 109.806 -1.227 RESID 8 (V): HA 4.378 4.378 4.124 0.254 RESID 8 (V): C 174.825 174.825 175.443 -0.618 RESID 8 (V): CA 59.994 59.994 61.091 -1.097 RESID 8 (V): CB 30.694 30.694 30.974 -0.280 RESID 8 (V): H 7.275 7.275 7.060 0.215 RESID 9 (R): N 121.186 121.186 120.068 1.118 RESID 9 (R): HA 4.185 4.185 4.345 -0.160 RESID 9 (R): C 176.196 176.196 175.768 0.428 RESID 9 (R): CA 57.023 57.023 55.186 1.837 RESID 9 (R): CB 31.469 31.469 31.286 0.183 RESID 9 (R): H 7.196 7.196 7.382 -0.186 RESID 10 (Y): N 119.087 119.087 115.193 3.894 RESID 10 (Y): HA 5.083 5.083 5.254 -0.171 RESID 10 (Y): C 173.055 173.055 173.992 -0.937 RESID 10 (Y): CA 54.637 54.637 55.666 -1.029 RESID 10 (Y): CB 41.175 41.175 41.141 0.034 RESID 10 (Y): H 7.599 7.599 7.857 -0.258 RESID 11 (N): N 118.812 118.812 118.919 -0.107 RESID 11 (N): HA 4.760 4.760 4.806 -0.046 RESID 11 (N): C 174.212 174.212 174.109 0.103 RESID 11 (N): CB 39.171 39.171 41.762 -2.591 RESID 11 (N): H 8.605 8.605 8.410 0.195 RESID 12 (Y): N 130.156 130.156 123.409 6.747 RESID 12 (Y): HA 4.892 4.892 4.715 0.177 RESID 12 (Y): C 173.280 173.280 176.248 -2.968 RESID 12 (Y): CA 57.951 57.951 58.868 -0.917 RESID 12 (Y): CB 38.465 38.465 38.383 0.082 RESID 12 (Y): H 9.064 9.064 8.603 0.461 RESID 13 (T): N 122.015 122.015 116.048 5.967 RESID 13 (T): HA 4.554 4.554 4.746 -0.192 RESID 13 (T): C 172.136 172.136 173.022 -0.886 RESID 13 (T): CA 60.106 60.106 59.885 0.221 RESID 13 (T): CB 70.333 70.333 71.731 -1.398 RESID 13 (T): H 7.546 7.546 8.479 -0.933 RESID 14 (E): N 122.711 122.711 120.080 2.631 RESID 14 (E): HA 3.777 3.777 4.074 -0.297 RESID 14 (E): C 177.329 177.329 175.563 1.766 RESID 14 (E): CA 57.385 57.385 55.624 1.761 RESID 14 (E): CB 30.200 30.200 31.050 -0.850 RESID 14 (E): H 8.347 8.347 8.388 -0.041 RESID 15 (L): N 124.320 124.320 123.853 0.467 RESID 15 (L): HA 4.465 4.465 4.792 -0.327 RESID 15 (L): CA 53.561 53.561 51.676 1.885 RESID 15 (L): CB 40.371 40.371 43.023 -2.652 RESID 15 (L): H 9.075 9.075 8.716 0.359 RESID 16 (P): HA 4.256 4.256 4.317 -0.061 RESID 16 (P): C 176.513 176.513 176.933 -0.420 RESID 16 (P): CA 65.263 65.263 64.770 0.492 RESID 16 (P): CB 31.678 31.678 31.692 -0.014 RESID 17 (N): N 112.004 112.004 114.854 -2.850 RESID 17 (N): HA 4.544 4.544 4.598 -0.054 RESID 17 (N): C 176.680 176.680 176.189 0.491 RESID 17 (N): CA 52.734 52.734 52.730 0.004 RESID 17 (N): CB 37.357 37.357 37.554 -0.197 RESID 17 (N): H 7.424 7.424 7.822 -0.398 RESID 18 (G): N 108.662 108.662 106.609 2.053 RESID 18 (G): C 174.170 174.170 174.508 -0.338 RESID 18 (G): CA 45.189 45.189 45.097 0.092 RESID 18 (G): H 8.209 8.209 7.789 0.420 RESID 19 (E): N 119.752 119.752 120.874 -1.122 RESID 19 (E): HA 4.478 4.478 4.609 -0.131 RESID 19 (E): C 176.133 176.133 175.910 0.223 RESID 19 (E): CA 55.160 55.160 53.935 1.225 RESID 19 (E): CB 31.300 31.300 30.576 0.724 RESID 19 (E): H 7.613 7.613 8.133 -0.520 RESID 20 (Y): N 120.277 120.277 118.137 2.140 RESID 20 (Y): HA 4.203 4.203 4.540 -0.337 RESID 20 (Y): C 176.660 176.660 175.422 1.238 RESID 20 (Y): CA 61.120 61.120 60.561 0.559 RESID 20 (Y): CB 39.115 39.115 40.530 -1.415 RESID 20 (Y): H 8.691 8.691 8.703 -0.012 RESID 21 (C): N 115.649 115.649 114.073 1.576 RESID 21 (C): HA 4.441 4.441 4.653 -0.212 RESID 21 (C): C 171.918 171.918 172.886 -0.968 RESID 21 (C): CA 55.104 55.104 56.687 -1.583 RESID 21 (C): CB 41.783 41.783 29.659 12.124 RESID 21 (C): H 8.051 8.051 7.476 0.575 RESID 22 (Y): N 120.251 120.251 122.602 -2.351 RESID 22 (Y): HA 4.916 4.916 4.715 0.201 RESID 22 (Y): C 174.482 174.482 176.672 -2.190 RESID 22 (Y): CA 55.333 55.333 56.933 -1.600 RESID 22 (Y): CB 37.509 37.509 38.800 -1.291 RESID 22 (Y): H 9.515 9.515 8.378 1.137 RESID 23 (T): N 117.046 117.046 118.953 -1.907 RESID 23 (T): HA 3.577 3.577 4.022 -0.445 RESID 23 (T): CA 60.603 60.603 61.663 -1.060 RESID 23 (T): CB 66.902 66.902 68.110 -1.208 RESID 23 (T): H 8.049 8.049 8.679 -0.630 RESID 24 (P): HA 3.813 3.813 4.292 -0.479 RESID 24 (P): C 176.768 176.768 176.954 -0.186 RESID 24 (P): CA 65.026 65.026 63.196 1.830 RESID 24 (P): CB 31.597 31.597 32.197 -0.600 RESID 25 (R): N 112.632 112.632 113.100 -0.468 RESID 25 (R): HA 3.738 3.738 3.925 -0.187 RESID 25 (R): C 175.661 175.661 174.810 0.851 RESID 25 (R): CA 59.482 59.482 57.697 1.785 RESID 25 (R): CB 27.713 27.713 28.046 -0.333 RESID 25 (R): H 9.026 9.026 8.890 0.136 RESID 26 (R): N 122.605 122.605 119.308 3.297 RESID 26 (R): HA 4.271 4.271 4.479 -0.208 RESID 26 (R): C 176.575 176.575 175.109 1.466 RESID 26 (R): CA 56.864 56.864 53.660 3.204 RESID 26 (R): CB 30.409 30.409 33.220 -2.811 RESID 26 (R): H 8.351 8.351 7.596 0.755 RESID 27 (R): N 123.927 123.927 125.209 -1.282 RESID 27 (R): HA 4.779 4.779 4.222 0.557 RESID 27 (R): C 175.533 175.533 175.663 -0.130 RESID 27 (R): CB 30.596 30.596 29.546 1.050 RESID 27 (R): H 8.488 8.488 8.546 -0.058 RESID 28 (C): N 117.880 117.880 123.148 -5.268 RESID 28 (C): HA 5.280 5.280 4.784 0.496 RESID 28 (C): C 173.693 173.693 173.089 0.604 RESID 28 (C): CA 53.207 53.207 56.691 -3.484 RESID 28 (C): CB 48.562 48.562 30.767 17.795 RESID 28 (C): H 8.165 8.165 8.806 -0.641 RESID 29 (T): N 111.260 111.260 112.674 -1.414 RESID 29 (T): HA 4.510 4.510 4.490 0.020 RESID 29 (T): C 174.605 174.605 174.389 0.216 RESID 29 (T): CA 61.935 61.935 62.015 -0.080 RESID 29 (T): CB 70.119 70.119 69.742 0.377 RESID 29 (T): H 9.863 9.863 8.391 1.472 RESID 30 (S): N 116.499 116.499 117.594 -1.095 RESID 30 (S): HA 4.621 4.621 4.793 -0.172 RESID 30 (S): C 174.756 174.756 173.931 0.825 RESID 30 (S): CA 56.770 56.770 56.382 0.388 RESID 30 (S): CB 65.163 65.163 66.224 -1.061 RESID 30 (S): H 7.842 7.842 8.137 -0.295 RESID 31 (A): N 126.961 126.961 128.424 -1.463 RESID 31 (A): HA 3.803 3.803 4.160 -0.357 RESID 31 (A): C 178.519 178.519 178.174 0.345 RESID 31 (A): CA 55.677 55.677 54.502 1.175 RESID 31 (A): CB 17.686 17.686 18.670 -0.984 RESID 31 (A): H 9.143 9.143 8.851 0.292 RESID 32 (D): N 114.156 114.156 115.638 -1.482 RESID 32 (D): HA 4.434 4.434 4.381 0.053 RESID 32 (D): C 178.382 178.382 177.497 0.885 RESID 32 (D): CA 56.149 56.149 56.577 -0.428 RESID 32 (D): CB 40.100 40.100 40.867 -0.767 RESID 32 (D): H 8.090 8.090 8.510 -0.420 RESID 33 (Q): N 116.824 116.824 116.568 0.256 RESID 33 (Q): HA 3.863 3.863 4.137 -0.274 RESID 33 (Q): C 176.437 176.437 176.540 -0.103 RESID 33 (Q): CA 57.098 57.098 57.366 -0.268 RESID 33 (Q): CB 29.902 29.902 29.378 0.523 RESID 33 (Q): H 7.325 7.325 7.530 -0.205 RESID 34 (C): N 116.791 116.791 119.411 -2.620 RESID 34 (C): HA 4.988 4.988 4.240 0.748 RESID 34 (C): C 174.705 174.705 175.742 -1.037 RESID 34 (C): CA 54.699 54.699 59.257 -4.558 RESID 34 (C): CB 37.952 37.952 26.034 11.918 RESID 34 (C): H 7.392 7.392 8.062 -0.670 RESID 35 (C): N 120.838 120.838 128.923 -8.085 RESID 35 (C): HA 4.500 4.500 4.153 0.347 RESID 35 (C): C 172.770 172.770 175.017 -2.247 RESID 35 (C): CA 55.169 55.169 60.933 -5.764 RESID 35 (C): CB 40.170 40.170 27.203 12.967 RESID 35 (C): H 9.263 9.263 8.235 1.028 RESID 36 (R): N 120.291 120.291 128.250 -7.959 RESID 36 (R): HA 3.977 3.977 4.450 -0.473 RESID 36 (R): CA 53.859 53.859 55.124 -1.265 RESID 36 (R): CB 29.409 29.409 29.907 -0.498 RESID 36 (R): H 9.008 9.008 8.619 0.389 RESID 37 (P): HA 4.620 4.620 4.826 -0.206 RESID 37 (P): C 175.468 175.468 176.417 -0.949 RESID 37 (P): CA 61.922 61.922 62.512 -0.590 RESID 37 (P): CB 32.245 32.245 32.781 -0.536 RESID 38 (Y): N 120.939 120.939 121.926 -0.987 RESID 38 (Y): HA 4.019 4.019 4.170 -0.151 RESID 38 (Y): C 175.921 175.921 175.166 0.755 RESID 38 (Y): CA 60.973 60.973 60.501 0.472 RESID 38 (Y): CB 39.274 39.274 39.105 0.169 RESID 38 (Y): H 8.008 8.008 8.727 -0.719 RESID 39 (D): N 116.741 116.741 117.647 -0.906 RESID 39 (D): HA 4.886 4.886 4.738 0.148 RESID 39 (D): C 176.845 176.845 176.489 0.356 RESID 39 (D): CA 51.757 51.757 53.471 -1.714 RESID 39 (D): CB 40.339 40.339 41.177 -0.838 RESID 39 (D): H 8.488 8.488 8.136 0.352 RESID 40 (T): N 113.915 113.915 113.833 0.082 RESID 40 (T): HA 4.350 4.350 4.340 0.010 RESID 40 (T): C 176.048 176.048 176.385 -0.337 RESID 40 (T): CA 63.336 63.336 65.314 -1.978 RESID 40 (T): CB 68.620 68.620 68.776 -0.156 RESID 40 (T): H 8.244 8.244 8.543 -0.299 RESID 41 (T): N 113.431 113.431 114.529 -1.098 RESID 41 (T): HA 4.506 4.506 4.307 0.199 RESID 41 (T): C 175.519 175.519 174.131 1.388 RESID 41 (T): CA 63.401 63.401 62.947 0.454 RESID 41 (T): CB 69.298 69.298 68.600 0.698 RESID 41 (T): H 8.547 8.547 7.851 0.696 RESID 42 (A): N 122.783 122.783 121.967 0.816 RESID 42 (A): HA 4.671 4.671 4.673 -0.002 RESID 42 (A): C 176.849 176.849 175.264 1.585 RESID 42 (A): CA 51.909 51.909 51.899 0.010 RESID 42 (A): CB 21.954 21.954 20.615 1.339 RESID 42 (A): H 7.218 7.218 7.999 -0.781 RESID 43 (A): N 123.174 123.174 120.633 2.541 RESID 43 (A): HA 4.883 4.883 4.978 -0.095 RESID 43 (A): C 173.998 173.998 174.858 -0.860 RESID 43 (A): CA 51.764 51.764 52.305 -0.541 RESID 43 (A): CB 23.357 23.357 21.078 2.279 RESID 43 (A): H 7.744 7.744 7.337 0.407 RESID 44 (F): N 114.138 114.138 114.740 -0.602 RESID 44 (F): HA 5.230 5.230 5.042 0.188 RESID 44 (F): C 171.217 171.217 173.119 -1.902 RESID 44 (F): CA 56.190 56.190 56.135 0.055 RESID 44 (F): CB 42.248 42.248 41.704 0.544 RESID 44 (F): H 9.001 9.001 7.871 1.130 RESID 45 (H): N 117.879 117.879 115.816 2.063 RESID 45 (H): HA 5.535 5.535 4.995 0.540 RESID 45 (H): C 173.904 173.904 174.283 -0.379 RESID 45 (H): CA 53.226 53.226 53.941 -0.714 RESID 45 (H): CB 35.631 35.631 32.852 2.779 RESID 45 (H): H 8.221 8.221 8.248 -0.027 RESID 46 (G): N 104.953 104.953 105.751 -0.798 RESID 46 (G): C 168.387 168.387 171.060 -2.673 RESID 46 (G): CA 44.804 44.804 45.185 -0.381 RESID 46 (G): H 7.605 7.605 7.807 -0.202 RESID 47 (C): N 117.423 117.423 121.792 -4.369 RESID 47 (C): HA 5.086 5.086 5.404 -0.318 RESID 47 (C): C 174.451 174.451 175.581 -1.130 RESID 47 (C): CA 54.199 54.199 58.023 -3.824 RESID 47 (C): CB 42.627 42.627 27.910 14.717 RESID 47 (C): H 8.417 8.417 8.573 -0.156 RESID 48 (G): N 113.477 113.477 113.469 0.008 RESID 48 (G): C 173.222 173.222 171.874 1.348 RESID 48 (G): CA 46.863 46.863 45.307 1.556 RESID 48 (G): H 9.179 9.179 9.401 -0.222 RESID 49 (R): N 124.846 124.846 120.287 4.559 RESID 49 (R): HA 4.885 4.885 4.808 0.077 RESID 49 (R): C 174.582 174.582 175.752 -1.170 RESID 49 (R): CA 54.256 54.256 54.917 -0.661 RESID 49 (R): CB 30.440 30.440 30.598 -0.158 RESID 49 (R): H 9.122 9.122 8.476 0.646 RESID 50 (I): N 115.179 115.179 116.993 -1.814 RESID 50 (I): HA 3.931 3.931 3.998 -0.067 RESID 50 (I): C 175.396 175.396 174.968 0.428 RESID 50 (I): CA 62.264 62.264 61.093 1.171 RESID 50 (I): CB 38.319 38.319 37.416 0.903 RESID 50 (I): H 7.717 7.717 8.319 -0.602 RESID 51 (W): N 120.956 120.956 119.940 1.016 RESID 51 (W): HA 5.373 5.373 5.007 0.366 RESID 51 (W): CA 53.819 53.819 54.107 -0.288 RESID 51 (W): CB 30.432 30.432 31.637 -1.205 RESID 51 (W): H 7.593 7.593 7.199 0.394 RESID 52 (P): HA 4.187 4.187 4.267 -0.080 RESID 52 (P): C 178.771 178.771 178.259 0.512 RESID 52 (P): CA 66.379 66.379 65.174 1.205 RESID 52 (P): CB 32.088 32.088 32.437 -0.349 RESID 53 (K): N 117.078 117.078 118.508 -1.430 RESID 53 (K): HA 3.973 3.973 4.041 -0.068 RESID 53 (K): C 177.324 177.324 178.488 -1.164 RESID 53 (K): CA 59.885 59.885 59.874 0.011 RESID 53 (K): CB 33.461 33.461 31.993 1.468 RESID 53 (K): H 8.716 8.716 8.561 0.155 RESID 54 (D): N 117.718 117.718 117.634 0.084 RESID 54 (D): HA 4.505 4.505 4.554 -0.049 RESID 54 (D): C 178.760 178.760 178.431 0.329 RESID 54 (D): CA 56.871 56.871 56.752 0.119 RESID 54 (D): CB 41.683 41.683 40.225 1.458 RESID 54 (D): H 7.118 7.118 8.111 -0.993 RESID 55 (K): N 118.047 118.047 120.258 -2.211 RESID 55 (K): HA 3.979 3.979 4.021 -0.042 RESID 55 (K): C 179.406 179.406 178.668 0.738 RESID 55 (K): CA 59.239 59.239 59.355 -0.116 RESID 55 (K): CB 32.767 32.767 32.470 0.297 RESID 55 (K): H 7.707 7.707 7.421 0.286 RESID 56 (R): N 119.454 119.454 117.507 1.947 RESID 56 (R): HA 4.118 4.118 4.163 -0.045 RESID 56 (R): C 178.202 178.202 178.418 -0.216 RESID 56 (R): CA 58.893 58.893 58.428 0.465 RESID 56 (R): CB 30.577 30.577 30.248 0.329 RESID 56 (R): H 8.357 8.357 7.680 0.677 RESID 57 (E): N 116.713 116.713 117.926 -1.213 RESID 57 (E): HA 4.092 4.092 4.275 -0.183 RESID 57 (E): CA 57.218 57.218 56.882 0.336 RESID 57 (E): CB 29.878 29.878 30.068 -0.190 RESID 57 (E): H 8.115 8.115 7.566 0.549 RESID 58 (K): N 115.386 115.386 116.583 -1.197 RESID 58 (K): HA 3.668 3.668 3.951 -0.283 RESID 58 (K): C 174.596 174.596 174.816 -0.220 RESID 58 (K): CA 57.062 57.062 57.177 -0.115 RESID 58 (K): CB 29.015 29.015 30.009 -0.994 RESID 58 (K): H 7.752 7.752 7.995 -0.243 RESID 59 (V): N 117.088 117.088 119.327 -2.239 RESID 59 (V): HA 4.278 4.278 4.242 0.036 RESID 59 (V): C 173.825 173.825 173.918 -0.093 RESID 59 (V): CA 60.867 60.867 59.945 0.922 RESID 59 (V): CB 35.120 35.120 34.297 0.823 RESID 59 (V): H 7.468 7.468 7.580 -0.112 RESID 60 (D): N 124.265 124.265 128.662 -4.397 RESID 60 (D): HA 4.510 4.510 4.839 -0.329 RESID 60 (D): C 176.358 176.358 175.227 1.131 RESID 60 (D): CA 54.875 54.875 54.643 0.232 RESID 60 (D): CB 42.428 42.428 41.359 1.069 RESID 60 (D): H 7.998 7.998 8.492 -0.494 RESID 61 (R): N 120.787 120.787 121.801 -1.014 RESID 61 (R): HA 5.348 5.348 5.238 0.110 RESID 61 (R): C 177.503 177.503 175.119 2.384 RESID 61 (R): CA 55.161 55.161 53.846 1.315 RESID 61 (R): CB 36.924 36.924 34.927 1.997 RESID 61 (R): H 9.166 9.166 9.155 0.011 RESID 62 (C): N 120.884 120.884 121.332 -0.448 RESID 62 (C): HA 5.537 5.537 4.654 0.883 RESID 62 (C): C 177.442 177.442 174.270 3.172 RESID 62 (C): CA 55.070 55.070 59.112 -4.042 RESID 62 (C): CB 38.199 38.199 26.474 11.725 RESID 62 (C): H 8.813 8.813 8.614 0.199 RESID 63 (Y): N 122.099 122.099 126.040 -3.941 RESID 63 (Y): HA 4.991 4.991 5.137 -0.146 RESID 63 (Y): C 173.066 173.066 173.078 -0.012 RESID 63 (Y): CA 56.849 56.849 55.525 1.324 RESID 63 (Y): CB 42.027 42.027 40.909 1.118 RESID 63 (Y): H 9.065 9.065 8.465 0.600 RESID 64 (I): N 119.909 119.909 120.937 -1.028 RESID 64 (I): HA 4.835 4.835 4.476 0.359 RESID 64 (I): C 175.853 175.853 174.744 1.109 RESID 64 (I): CB 41.912 41.912 41.289 0.623 RESID 64 (I): H 8.471 8.471 7.828 0.643 RESID 65 (C): N 121.445 121.445 124.818 -3.373 RESID 65 (C): HA 5.627 5.627 5.174 0.453 RESID 65 (C): C 173.189 173.189 174.032 -0.843 RESID 65 (C): CA 55.479 55.479 57.110 -1.631 RESID 65 (C): CB 49.868 49.868 31.413 18.455 RESID 65 (C): H 8.227 8.227 8.013 0.214 RESID 66 (N): N 116.965 116.965 119.863 -2.898 RESID 66 (N): HA 4.867 4.867 4.975 -0.108 RESID 66 (N): C 176.131 176.131 177.287 -1.156 RESID 66 (N): CA 52.671 52.671 51.614 1.057 RESID 66 (N): CB 37.047 37.047 39.209 -2.162 RESID 66 (N): H 8.851 8.851 8.261 0.590 RESID 67 (N): N 120.024 120.024 118.334 1.690 RESID 67 (N): HA 4.628 4.628 4.672 -0.044 RESID 67 (N): C 177.594 177.594 176.316 1.278 RESID 67 (N): CA 56.696 56.696 55.966 0.730 RESID 67 (N): CB 37.563 37.563 38.365 -0.802 RESID 67 (N): H 8.034 8.034 8.989 -0.955 RESID 68 (E): N 116.745 116.745 118.420 -1.675 RESID 68 (E): HA 4.133 4.133 4.322 -0.189 RESID 68 (E): C 175.401 175.401 175.550 -0.149 RESID 68 (E): CA 57.911 57.911 56.597 1.313 RESID 68 (E): CB 29.601 29.601 29.324 0.277 RESID 68 (E): H 9.147 9.147 8.248 0.899 RESID 69 (K): N 116.160 116.160 116.253 -0.093 RESID 69 (K): HA 3.672 3.672 4.220 -0.548 RESID 69 (K): C 175.378 175.378 176.564 -1.186 RESID 69 (K): CA 58.499 58.499 57.718 0.781 RESID 69 (K): CB 28.959 28.959 30.515 -1.556 RESID 69 (K): H 8.460 8.460 8.336 0.124 RESID 70 (T): N 108.541 108.541 109.828 -1.287 RESID 70 (T): HA 4.359 4.359 4.315 0.044 RESID 70 (T): C 175.227 175.227 174.514 0.713 RESID 70 (T): CA 61.566 61.566 62.975 -1.409 RESID 70 (T): CB 70.002 70.002 69.916 0.086 RESID 70 (T): H 8.603 8.603 8.259 0.344 RESID 71 (L): N 125.002 125.002 122.120 2.882 RESID 71 (L): HA 4.709 4.709 4.686 0.023 RESID 71 (L): C 174.270 174.270 174.649 -0.379 RESID 71 (L): CA 55.425 55.425 54.413 1.012 RESID 71 (L): CB 44.679 44.679 45.041 -0.362 RESID 71 (L): H 7.928 7.928 7.887 0.041 RESID 72 (C): N 122.098 122.098 120.059 2.039 RESID 72 (C): HA 5.864 5.864 5.282 0.582 RESID 72 (C): C 174.001 174.001 174.596 -0.595 RESID 72 (C): CA 55.301 55.301 57.441 -2.140 RESID 72 (C): CB 51.331 51.331 32.217 19.114 RESID 72 (C): H 8.595 8.595 8.630 -0.035 RESID 73 (T): N 113.928 113.928 114.863 -0.935 RESID 73 (T): HA 4.224 4.224 4.374 -0.150 RESID 73 (T): C 173.785 173.785 174.876 -1.091 RESID 73 (T): CA 63.047 63.047 62.484 0.563 RESID 73 (T): CB 70.775 70.775 69.434 1.341 RESID 73 (T): H 8.975 8.975 8.529 0.446 RESID 74 (S): N 116.660 116.660 115.172 1.488 RESID 74 (S): HA 4.353 4.353 4.327 0.026 RESID 74 (S): C 175.264 175.264 175.630 -0.366 RESID 74 (S): CA 58.287 58.287 57.428 0.859 RESID 74 (S): CB 64.606 64.606 63.857 0.749 RESID 74 (S): H 8.285 8.285 8.496 -0.211 RESID 75 (V): N 121.894 121.894 119.891 2.003 RESID 75 (V): HA 3.700 3.700 3.659 0.041 RESID 75 (V): C 174.200 174.200 174.116 0.084 RESID 75 (V): CA 62.391 62.391 62.535 -0.144 RESID 75 (V): CB 32.342 32.342 32.086 0.256 RESID 75 (V): H 7.632 7.632 8.231 -0.599 N HA C CA CB H RESID 3 (P): ----- -0.073 1.133 0.239 -0.237 ----- RESID 4 (S): -1.073 -0.130 0.137 0.825 -1.756 0.404 RESID 5 (A): 1.504 0.148 -0.269 -1.292 0.329 -0.168 RESID 6 (D): 1.494 -0.052 -1.125 -1.038 0.028 -0.282 RESID 7 (Q): 0.685 -0.018 -0.595 0.153 0.290 0.071 RESID 8 (V): -1.227 0.254 -0.618 -1.097 -0.280 0.215 RESID 9 (R): 1.118 -0.160 0.428 1.837 0.183 -0.186 RESID 10 (Y): 3.894 -0.171 -0.937 -1.029 0.034 -0.258 RESID 11 (N): -0.107 -0.046 0.103 ----- -2.591 0.195 RESID 12 (Y): 6.747 0.177 -2.968 -0.917 0.082 0.461 RESID 13 (T): 5.967 -0.192 -0.886 0.221 -1.398 -0.933 RESID 14 (E): 2.631 -0.297 1.766 1.761 -0.850 -0.041 RESID 15 (L): 0.467 -0.327 ----- 1.885 -2.652 0.359 RESID 16 (P): ----- -0.061 -0.420 0.492 -0.014 ----- RESID 17 (N): -2.850 -0.054 0.491 0.004 -0.197 -0.398 RESID 18 (G): 2.053 ----- -0.338 0.092 ----- 0.420 RESID 19 (E): -1.122 -0.131 0.223 1.225 0.724 -0.520 RESID 20 (Y): 2.140 -0.337 1.238 0.559 -1.415 -0.012 RESID 21 (C): 1.576 -0.212 -0.968 -1.583 12.124 0.575 RESID 22 (Y): -2.351 0.201 -2.190 -1.600 -1.291 1.137 RESID 23 (T): -1.907 -0.445 ----- -1.060 -1.208 -0.630 RESID 24 (P): ----- -0.479 -0.186 1.830 -0.600 ----- RESID 25 (R): -0.468 -0.187 0.851 1.785 -0.333 0.136 RESID 26 (R): 3.297 -0.208 1.466 3.204 -2.811 0.755 RESID 27 (R): -1.282 0.557 -0.130 ----- 1.050 -0.058 RESID 28 (C): -5.268 0.496 0.604 -3.484 17.795 -0.641 RESID 29 (T): -1.414 0.020 0.216 -0.080 0.377 1.472 RESID 30 (S): -1.095 -0.172 0.825 0.388 -1.061 -0.295 RESID 31 (A): -1.463 -0.357 0.345 1.175 -0.984 0.292 RESID 32 (D): -1.482 0.053 0.885 -0.428 -0.767 -0.420 RESID 33 (Q): 0.256 -0.274 -0.103 -0.268 0.523 -0.205 RESID 34 (C): -2.620 0.748 -1.037 -4.558 11.918 -0.670 RESID 35 (C): -8.085 0.347 -2.247 -5.764 12.967 1.028 RESID 36 (R): -7.959 -0.473 ----- -1.265 -0.498 0.389 RESID 37 (P): ----- -0.206 -0.949 -0.590 -0.536 ----- RESID 38 (Y): -0.987 -0.151 0.755 0.472 0.169 -0.719 RESID 39 (D): -0.906 0.148 0.356 -1.714 -0.838 0.352 RESID 40 (T): 0.082 0.010 -0.337 -1.978 -0.156 -0.299 RESID 41 (T): -1.098 0.199 1.388 0.454 0.698 0.696 RESID 42 (A): 0.816 -0.002 1.585 0.010 1.339 -0.781 RESID 43 (A): 2.541 -0.095 -0.860 -0.541 2.279 0.407 RESID 44 (F): -0.602 0.188 -1.902 0.055 0.544 1.130 RESID 45 (H): 2.063 0.540 -0.379 -0.714 2.779 -0.027 RESID 46 (G): -0.798 ----- -2.673 -0.381 ----- -0.202 RESID 47 (C): -4.369 -0.318 -1.130 -3.824 14.717 -0.156 RESID 48 (G): 0.008 ----- 1.348 1.556 ----- -0.222 RESID 49 (R): 4.559 0.077 -1.170 -0.661 -0.158 0.646 RESID 50 (I): -1.814 -0.067 0.428 1.171 0.903 -0.602 RESID 51 (W): 1.016 0.366 ----- -0.288 -1.205 0.394 RESID 52 (P): ----- -0.080 0.512 1.205 -0.349 ----- RESID 53 (K): -1.430 -0.068 -1.164 0.011 1.468 0.155 RESID 54 (D): 0.084 -0.049 0.329 0.119 1.458 -0.993 RESID 55 (K): -2.211 -0.042 0.738 -0.116 0.297 0.286 RESID 56 (R): 1.947 -0.045 -0.216 0.465 0.329 0.677 RESID 57 (E): -1.213 -0.183 ----- 0.336 -0.190 0.549 RESID 58 (K): -1.197 -0.283 -0.220 -0.115 -0.994 -0.243 RESID 59 (V): -2.239 0.036 -0.093 0.922 0.823 -0.112 RESID 60 (D): -4.397 -0.329 1.131 0.232 1.069 -0.494 RESID 61 (R): -1.014 0.110 2.384 1.315 1.997 0.011 RESID 62 (C): -0.448 0.883 3.172 -4.042 11.725 0.199 RESID 63 (Y): -3.941 -0.146 -0.012 1.324 1.118 0.600 RESID 64 (I): -1.028 0.359 1.109 ----- 0.623 0.643 RESID 65 (C): -3.373 0.453 -0.843 -1.631 18.455 0.214 RESID 66 (N): -2.898 -0.108 -1.156 1.057 -2.162 0.590 RESID 67 (N): 1.690 -0.044 1.278 0.730 -0.802 -0.955 RESID 68 (E): -1.675 -0.189 -0.149 1.313 0.277 0.899 RESID 69 (K): -0.093 -0.548 -1.186 0.781 -1.556 0.124 RESID 70 (T): -1.287 0.044 0.713 -1.409 0.086 0.344 RESID 71 (L): 2.882 0.023 -0.379 1.012 -0.362 0.041 RESID 72 (C): 2.039 0.582 -0.595 -2.140 19.114 -0.035 RESID 73 (T): -0.935 -0.150 -1.091 0.563 1.341 0.446 RESID 74 (S): 1.488 0.026 -0.366 0.859 0.749 -0.211 RESID 75 (V): 2.003 0.041 0.084 -0.144 0.256 -0.599 DATA CS_STAT_INFO N RMS: 2.681 ppm Count: 69 Average Difference: 0.317 +/- 2.681 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 77 Average Difference: 0.012 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 1.128 ppm Count: 68 Average Difference: 0.057 +/- 1.135 ppm DATA CS_STAT_INFO CA RMS: 1.578 ppm Count: 71 Average Difference: 0.165 +/- 1.580 ppm DATA CS_STAT_INFO CB RMS: 5.193 ppm Count: 71 Average Difference: -1.586 +/- 4.980 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 69 Average Difference: -0.079 +/- 0.535 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.088 117.088 117.129 -0.041 RESID 2 (T): HA 4.647 4.647 4.608 0.039 RESID 2 (T): CA 60.100 60.100 60.060 0.040 RESID 2 (T): CB 69.896 69.896 69.844 0.052 RESID 2 (T): H 8.589 8.589 7.975 0.614 RESID 3 (P): HA 4.491 4.491 4.503 -0.012 RESID 3 (P): C 176.612 176.612 175.413 1.199 RESID 3 (P): CA 63.242 63.242 63.032 0.210 RESID 3 (P): CB 32.265 32.265 32.449 -0.184 RESID 4 (S): N 115.809 115.809 116.416 -0.607 RESID 4 (S): HA 4.462 4.462 4.545 -0.083 RESID 4 (S): C 174.858 174.858 175.283 -0.425 RESID 4 (S): CA 58.094 58.094 56.898 1.196 RESID 4 (S): CB 64.309 64.309 65.052 -0.744 RESID 4 (S): H 8.221 8.221 7.846 0.375 RESID 5 (A): N 125.967 125.967 124.021 1.946 RESID 5 (A): HA 4.222 4.222 4.141 0.081 RESID 5 (A): C 178.703 178.703 177.644 1.059 RESID 5 (A): CA 53.717 53.717 54.528 -0.811 RESID 5 (A): CB 18.682 18.682 18.574 0.108 RESID 5 (A): H 8.586 8.586 8.665 -0.079 RESID 6 (D): N 118.445 118.445 115.441 3.004 RESID 6 (D): HA 4.389 4.389 4.431 -0.042 RESID 6 (D): C 177.831 177.831 178.905 -1.074 RESID 6 (D): CA 55.739 55.739 56.226 -0.487 RESID 6 (D): CB 40.830 40.830 40.783 0.047 RESID 6 (D): H 8.241 8.241 8.133 0.108 RESID 7 (Q): N 117.860 117.860 117.306 0.554 RESID 7 (Q): HA 4.212 4.212 4.137 0.075 RESID 7 (Q): C 176.776 176.776 176.774 0.002 RESID 7 (Q): CA 58.131 58.131 58.202 -0.071 RESID 7 (Q): CB 29.842 29.842 29.426 0.416 RESID 7 (Q): H 8.210 8.210 8.111 0.099 RESID 8 (V): N 108.579 108.579 109.843 -1.264 RESID 8 (V): HA 4.378 4.378 4.205 0.173 RESID 8 (V): C 174.825 174.825 175.701 -0.876 RESID 8 (V): CA 59.994 59.994 61.379 -1.385 RESID 8 (V): CB 30.694 30.694 30.770 -0.076 RESID 8 (V): H 7.275 7.275 7.059 0.216 RESID 9 (R): N 121.186 121.186 121.025 0.161 RESID 9 (R): HA 4.185 4.185 4.418 -0.233 RESID 9 (R): C 176.196 176.196 175.043 1.153 RESID 9 (R): CA 57.023 57.023 55.814 1.209 RESID 9 (R): CB 31.469 31.469 31.626 -0.157 RESID 9 (R): H 7.196 7.196 7.462 -0.266 RESID 10 (Y): N 119.087 119.087 114.101 4.986 RESID 10 (Y): HA 5.083 5.083 5.126 -0.043 RESID 10 (Y): C 173.055 173.055 173.765 -0.710 RESID 10 (Y): CA 54.637 54.637 55.843 -1.206 RESID 10 (Y): CB 41.175 41.175 40.960 0.215 RESID 10 (Y): H 7.599 7.599 7.927 -0.328 RESID 11 (N): N 118.812 118.812 118.735 0.077 RESID 11 (N): HA 4.760 4.760 4.734 0.026 RESID 11 (N): C 174.212 174.212 173.885 0.327 RESID 11 (N): CB 39.171 39.171 41.870 -2.699 RESID 11 (N): H 8.605 8.605 8.825 -0.220 RESID 12 (Y): N 130.156 130.156 122.868 7.288 RESID 12 (Y): HA 4.892 4.892 4.711 0.181 RESID 12 (Y): C 173.280 173.280 175.975 -2.695 RESID 12 (Y): CA 57.951 57.951 58.742 -0.791 RESID 12 (Y): CB 38.465 38.465 38.365 0.100 RESID 12 (Y): H 9.064 9.064 8.570 0.494 RESID 13 (T): N 122.015 122.015 116.216 5.799 RESID 13 (T): HA 4.554 4.554 4.732 -0.178 RESID 13 (T): C 172.136 172.136 173.122 -0.986 RESID 13 (T): CA 60.106 60.106 59.821 0.285 RESID 13 (T): CB 70.333 70.333 71.652 -1.319 RESID 13 (T): H 7.546 7.546 8.441 -0.895 RESID 14 (E): N 122.711 122.711 120.536 2.175 RESID 14 (E): HA 3.777 3.777 4.051 -0.274 RESID 14 (E): C 177.329 177.329 175.486 1.843 RESID 14 (E): CA 57.385 57.385 54.953 2.432 RESID 14 (E): CB 30.200 30.200 31.334 -1.134 RESID 14 (E): H 8.347 8.347 8.409 -0.062 RESID 15 (L): N 124.320 124.320 122.816 1.504 RESID 15 (L): HA 4.465 4.465 4.883 -0.418 RESID 15 (L): CA 53.561 53.561 51.407 2.154 RESID 15 (L): CB 40.371 40.371 44.166 -3.795 RESID 15 (L): H 9.075 9.075 8.374 0.701 RESID 16 (P): HA 4.256 4.256 4.298 -0.042 RESID 16 (P): C 176.513 176.513 176.623 -0.110 RESID 16 (P): CA 65.263 65.263 64.795 0.468 RESID 16 (P): CB 31.678 31.678 31.699 -0.021 RESID 17 (N): N 112.004 112.004 114.484 -2.480 RESID 17 (N): HA 4.544 4.544 4.595 -0.051 RESID 17 (N): C 176.680 176.680 176.013 0.667 RESID 17 (N): CA 52.734 52.734 52.906 -0.172 RESID 17 (N): CB 37.357 37.357 37.542 -0.185 RESID 17 (N): H 7.424 7.424 7.821 -0.397 RESID 18 (G): N 108.662 108.662 107.300 1.362 RESID 18 (G): C 174.170 174.170 174.176 -0.006 RESID 18 (G): CA 45.189 45.189 44.916 0.273 RESID 18 (G): H 8.209 8.209 7.769 0.440 RESID 19 (E): N 119.752 119.752 120.744 -0.992 RESID 19 (E): HA 4.478 4.478 4.483 -0.005 RESID 19 (E): C 176.133 176.133 175.651 0.482 RESID 19 (E): CA 55.160 55.160 55.006 0.154 RESID 19 (E): CB 31.300 31.300 31.266 0.034 RESID 19 (E): H 7.613 7.613 8.075 -0.462 RESID 20 (Y): N 120.277 120.277 118.423 1.854 RESID 20 (Y): HA 4.203 4.203 4.562 -0.359 RESID 20 (Y): C 176.660 176.660 175.301 1.359 RESID 20 (Y): CA 61.120 61.120 59.732 1.388 RESID 20 (Y): CB 39.115 39.115 40.316 -1.200 RESID 20 (Y): H 8.691 8.691 8.499 0.192 RESID 21 (C): N 115.649 115.649 112.951 2.698 RESID 21 (C): HA 4.441 4.441 4.571 -0.130 RESID 21 (C): C 171.918 171.918 172.969 -1.051 RESID 21 (C): CA 55.104 55.104 57.362 -2.258 RESID 21 (C): CB 41.783 41.783 28.878 12.905 RESID 21 (C): H 8.051 8.051 7.614 0.437 RESID 22 (Y): N 120.251 120.251 122.723 -2.472 RESID 22 (Y): HA 4.916 4.916 4.647 0.269 RESID 22 (Y): C 174.482 174.482 176.664 -2.182 RESID 22 (Y): CA 55.333 55.333 57.254 -1.921 RESID 22 (Y): CB 37.509 37.509 38.463 -0.954 RESID 22 (Y): H 9.515 9.515 8.642 0.873 RESID 23 (T): N 117.046 117.046 118.608 -1.562 RESID 23 (T): HA 3.577 3.577 4.012 -0.435 RESID 23 (T): CA 60.603 60.603 61.583 -0.980 RESID 23 (T): CB 66.902 66.902 68.063 -1.161 RESID 23 (T): H 8.049 8.049 8.611 -0.562 RESID 24 (P): HA 3.813 3.813 4.247 -0.434 RESID 24 (P): C 176.768 176.768 177.127 -0.359 RESID 24 (P): CA 65.026 65.026 63.198 1.828 RESID 24 (P): CB 31.597 31.597 32.301 -0.704 RESID 25 (R): N 112.632 112.632 112.780 -0.148 RESID 25 (R): HA 3.738 3.738 3.918 -0.180 RESID 25 (R): C 175.661 175.661 175.046 0.615 RESID 25 (R): CA 59.482 59.482 57.751 1.731 RESID 25 (R): CB 27.713 27.713 27.776 -0.063 RESID 25 (R): H 9.026 9.026 8.887 0.139 RESID 26 (R): N 122.605 122.605 118.881 3.724 RESID 26 (R): HA 4.271 4.271 4.546 -0.275 RESID 26 (R): C 176.575 176.575 174.967 1.608 RESID 26 (R): CA 56.864 56.864 53.545 3.319 RESID 26 (R): CB 30.409 30.409 33.764 -3.355 RESID 26 (R): H 8.351 8.351 7.605 0.746 RESID 27 (R): N 123.927 123.927 124.689 -0.762 RESID 27 (R): HA 4.779 4.779 4.307 0.472 RESID 27 (R): C 175.533 175.533 175.662 -0.129 RESID 27 (R): CB 30.596 30.596 29.558 1.038 RESID 27 (R): H 8.488 8.488 8.498 -0.010 RESID 28 (C): N 117.880 117.880 123.217 -5.337 RESID 28 (C): HA 5.280 5.280 4.781 0.499 RESID 28 (C): C 173.693 173.693 173.105 0.588 RESID 28 (C): CA 53.207 53.207 56.757 -3.550 RESID 28 (C): CB 48.562 48.562 30.590 17.972 RESID 28 (C): H 8.165 8.165 8.927 -0.762 RESID 29 (T): N 111.260 111.260 112.798 -1.538 RESID 29 (T): HA 4.510 4.510 4.464 0.046 RESID 29 (T): C 174.605 174.605 174.428 0.177 RESID 29 (T): CA 61.935 61.935 61.953 -0.018 RESID 29 (T): CB 70.119 70.119 69.363 0.756 RESID 29 (T): H 9.863 9.863 8.431 1.432 RESID 30 (S): N 116.499 116.499 116.893 -0.394 RESID 30 (S): HA 4.621 4.621 4.801 -0.180 RESID 30 (S): C 174.756 174.756 173.723 1.033 RESID 30 (S): CA 56.770 56.770 56.460 0.310 RESID 30 (S): CB 65.163 65.163 66.434 -1.271 RESID 30 (S): H 7.842 7.842 8.109 -0.267 RESID 31 (A): N 126.961 126.961 128.304 -1.343 RESID 31 (A): HA 3.803 3.803 4.188 -0.385 RESID 31 (A): C 178.519 178.519 178.084 0.435 RESID 31 (A): CA 55.677 55.677 54.377 1.300 RESID 31 (A): CB 17.686 17.686 18.638 -0.952 RESID 31 (A): H 9.143 9.143 8.830 0.313 RESID 32 (D): N 114.156 114.156 115.991 -1.835 RESID 32 (D): HA 4.434 4.434 4.416 0.018 RESID 32 (D): C 178.382 178.382 177.541 0.841 RESID 32 (D): CA 56.149 56.149 56.553 -0.404 RESID 32 (D): CB 40.100 40.100 40.795 -0.695 RESID 32 (D): H 8.090 8.090 8.513 -0.423 RESID 33 (Q): N 116.824 116.824 116.592 0.232 RESID 33 (Q): HA 3.863 3.863 4.129 -0.266 RESID 33 (Q): C 176.437 176.437 176.821 -0.384 RESID 33 (Q): CA 57.098 57.098 57.266 -0.168 RESID 33 (Q): CB 29.902 29.902 29.387 0.515 RESID 33 (Q): H 7.325 7.325 7.543 -0.218 RESID 34 (C): N 116.791 116.791 120.106 -3.315 RESID 34 (C): HA 4.988 4.988 4.352 0.636 RESID 34 (C): C 174.705 174.705 175.765 -1.060 RESID 34 (C): CA 54.699 54.699 59.104 -4.405 RESID 34 (C): CB 37.952 37.952 26.194 11.758 RESID 34 (C): H 7.392 7.392 7.480 -0.088 RESID 35 (C): N 120.838 120.838 128.821 -7.983 RESID 35 (C): HA 4.500 4.500 4.136 0.364 RESID 35 (C): C 172.770 172.770 175.021 -2.251 RESID 35 (C): CA 55.169 55.169 60.801 -5.632 RESID 35 (C): CB 40.170 40.170 26.530 13.640 RESID 35 (C): H 9.263 9.263 8.305 0.958 RESID 36 (R): N 120.291 120.291 123.546 -3.255 RESID 36 (R): HA 3.977 3.977 4.707 -0.731 RESID 36 (R): CA 53.859 53.859 54.300 -0.441 RESID 36 (R): CB 29.409 29.409 31.006 -1.597 RESID 36 (R): H 9.008 9.008 8.437 0.571 RESID 37 (P): HA 4.620 4.620 4.845 -0.225 RESID 37 (P): C 175.468 175.468 176.237 -0.769 RESID 37 (P): CA 61.922 61.922 62.501 -0.578 RESID 37 (P): CB 32.245 32.245 32.722 -0.478 RESID 38 (Y): N 120.939 120.939 120.949 -0.010 RESID 38 (Y): HA 4.019 4.019 4.143 -0.124 RESID 38 (Y): C 175.921 175.921 175.285 0.636 RESID 38 (Y): CA 60.973 60.973 60.929 0.044 RESID 38 (Y): CB 39.274 39.274 39.041 0.233 RESID 38 (Y): H 8.008 8.008 8.009 -0.001 RESID 39 (D): N 116.741 116.741 116.541 0.200 RESID 39 (D): HA 4.886 4.886 5.011 -0.125 RESID 39 (D): C 176.845 176.845 176.335 0.510 RESID 39 (D): CA 51.757 51.757 53.935 -2.178 RESID 39 (D): CB 40.339 40.339 42.291 -1.952 RESID 39 (D): H 8.488 8.488 8.126 0.362 RESID 40 (T): N 113.915 113.915 115.500 -1.585 RESID 40 (T): HA 4.350 4.350 4.365 -0.015 RESID 40 (T): C 176.048 176.048 176.206 -0.158 RESID 40 (T): CA 63.336 63.336 65.004 -1.669 RESID 40 (T): CB 68.620 68.620 69.080 -0.460 RESID 40 (T): H 8.244 8.244 8.551 -0.307 RESID 41 (T): N 113.431 113.431 112.765 0.666 RESID 41 (T): HA 4.506 4.506 4.331 0.175 RESID 41 (T): C 175.519 175.519 174.360 1.159 RESID 41 (T): CA 63.401 63.401 63.011 0.390 RESID 41 (T): CB 69.298 69.298 68.272 1.026 RESID 41 (T): H 8.547 8.547 8.026 0.521 RESID 42 (A): N 122.783 122.783 122.624 0.159 RESID 42 (A): HA 4.671 4.671 4.531 0.140 RESID 42 (A): C 176.849 176.849 175.505 1.344 RESID 42 (A): CA 51.909 51.909 52.146 -0.237 RESID 42 (A): CB 21.954 21.954 20.189 1.765 RESID 42 (A): H 7.218 7.218 8.121 -0.903 RESID 43 (A): N 123.174 123.174 119.679 3.495 RESID 43 (A): HA 4.883 4.883 4.735 0.148 RESID 43 (A): C 173.998 173.998 175.037 -1.039 RESID 43 (A): CA 51.764 51.764 52.111 -0.347 RESID 43 (A): CB 23.357 23.357 20.800 2.557 RESID 43 (A): H 7.744 7.744 7.195 0.549 RESID 44 (F): N 114.138 114.138 113.812 0.326 RESID 44 (F): HA 5.230 5.230 5.197 0.033 RESID 44 (F): C 171.217 171.217 173.235 -2.018 RESID 44 (F): CA 56.190 56.190 55.834 0.356 RESID 44 (F): CB 42.248 42.248 41.765 0.483 RESID 44 (F): H 9.001 9.001 8.147 0.854 RESID 45 (H): N 117.879 117.879 116.059 1.820 RESID 45 (H): HA 5.535 5.535 5.187 0.348 RESID 45 (H): C 173.904 173.904 174.321 -0.417 RESID 45 (H): CA 53.226 53.226 53.868 -0.642 RESID 45 (H): CB 35.631 35.631 32.944 2.687 RESID 45 (H): H 8.221 8.221 8.263 -0.042 RESID 46 (G): N 104.953 104.953 106.070 -1.117 RESID 46 (G): C 168.387 168.387 171.151 -2.764 RESID 46 (G): CA 44.804 44.804 45.235 -0.431 RESID 46 (G): H 7.605 7.605 7.846 -0.241 RESID 47 (C): N 117.423 117.423 121.150 -3.727 RESID 47 (C): HA 5.086 5.086 5.416 -0.330 RESID 47 (C): C 174.451 174.451 175.542 -1.091 RESID 47 (C): CA 54.199 54.199 57.886 -3.687 RESID 47 (C): CB 42.627 42.627 27.839 14.788 RESID 47 (C): H 8.417 8.417 8.531 -0.114 RESID 48 (G): N 113.477 113.477 113.509 -0.032 RESID 48 (G): C 173.222 173.222 172.057 1.165 RESID 48 (G): CA 46.863 46.863 45.390 1.473 RESID 48 (G): H 9.179 9.179 9.131 0.048 RESID 49 (R): N 124.846 124.846 120.177 4.669 RESID 49 (R): HA 4.885 4.885 4.630 0.255 RESID 49 (R): C 174.582 174.582 176.017 -1.435 RESID 49 (R): CA 54.256 54.256 55.594 -1.338 RESID 49 (R): CB 30.440 30.440 29.863 0.577 RESID 49 (R): H 9.122 9.122 8.554 0.568 RESID 50 (I): N 115.179 115.179 117.490 -2.311 RESID 50 (I): HA 3.931 3.931 4.087 -0.156 RESID 50 (I): C 175.396 175.396 174.968 0.428 RESID 50 (I): CA 62.264 62.264 60.472 1.792 RESID 50 (I): CB 38.319 38.319 37.851 0.468 RESID 50 (I): H 7.717 7.717 8.124 -0.407 RESID 51 (W): N 120.956 120.956 120.598 0.358 RESID 51 (W): HA 5.373 5.373 5.080 0.293 RESID 51 (W): CA 53.819 53.819 54.320 -0.501 RESID 51 (W): CB 30.432 30.432 31.668 -1.236 RESID 51 (W): H 7.593 7.593 7.434 0.159 RESID 52 (P): HA 4.187 4.187 4.261 -0.074 RESID 52 (P): C 178.771 178.771 178.049 0.722 RESID 52 (P): CA 66.379 66.379 65.141 1.238 RESID 52 (P): CB 32.088 32.088 32.410 -0.322 RESID 53 (K): N 117.078 117.078 118.560 -1.482 RESID 53 (K): HA 3.973 3.973 4.141 -0.168 RESID 53 (K): C 177.324 177.324 178.256 -0.932 RESID 53 (K): CA 59.885 59.885 59.525 0.360 RESID 53 (K): CB 33.461 33.461 32.000 1.461 RESID 53 (K): H 8.716 8.716 8.545 0.171 RESID 54 (D): N 117.718 117.718 118.012 -0.294 RESID 54 (D): HA 4.505 4.505 4.594 -0.089 RESID 54 (D): C 178.760 178.760 178.155 0.605 RESID 54 (D): CA 56.871 56.871 56.368 0.503 RESID 54 (D): CB 41.683 41.683 40.469 1.214 RESID 54 (D): H 7.118 7.118 8.444 -1.326 RESID 55 (K): N 118.047 118.047 120.802 -2.755 RESID 55 (K): HA 3.979 3.979 4.058 -0.079 RESID 55 (K): C 179.406 179.406 179.556 -0.150 RESID 55 (K): CA 59.239 59.239 59.413 -0.174 RESID 55 (K): CB 32.767 32.767 32.690 0.077 RESID 55 (K): H 7.707 7.707 7.905 -0.198 RESID 56 (R): N 119.454 119.454 118.912 0.542 RESID 56 (R): HA 4.118 4.118 4.134 -0.016 RESID 56 (R): C 178.202 178.202 177.319 0.883 RESID 56 (R): CA 58.893 58.893 58.802 0.091 RESID 56 (R): CB 30.577 30.577 29.579 0.998 RESID 56 (R): H 8.357 8.357 7.889 0.468 RESID 57 (E): N 116.713 116.713 116.990 -0.277 RESID 57 (E): HA 4.092 4.092 4.327 -0.235 RESID 57 (E): CA 57.218 57.218 56.404 0.814 RESID 57 (E): CB 29.878 29.878 30.014 -0.136 RESID 57 (E): H 8.115 8.115 7.461 0.654 RESID 58 (K): N 115.386 115.386 118.213 -2.827 RESID 58 (K): HA 3.668 3.668 3.987 -0.319 RESID 58 (K): C 174.596 174.596 174.947 -0.351 RESID 58 (K): CA 57.062 57.062 56.666 0.396 RESID 58 (K): CB 29.015 29.015 29.932 -0.917 RESID 58 (K): H 7.752 7.752 8.013 -0.261 RESID 59 (V): N 117.088 117.088 119.160 -2.072 RESID 59 (V): HA 4.278 4.278 4.274 0.004 RESID 59 (V): C 173.825 173.825 173.873 -0.048 RESID 59 (V): CA 60.867 60.867 60.098 0.769 RESID 59 (V): CB 35.120 35.120 34.756 0.364 RESID 59 (V): H 7.468 7.468 7.460 0.008 RESID 60 (D): N 124.265 124.265 130.771 -6.506 RESID 60 (D): HA 4.510 4.510 4.619 -0.109 RESID 60 (D): C 176.358 176.358 175.358 1.000 RESID 60 (D): CA 54.875 54.875 55.122 -0.247 RESID 60 (D): CB 42.428 42.428 40.731 1.697 RESID 60 (D): H 7.998 7.998 8.672 -0.674 RESID 61 (R): N 120.787 120.787 124.122 -3.335 RESID 61 (R): HA 5.348 5.348 5.207 0.141 RESID 61 (R): C 177.503 177.503 175.805 1.698 RESID 61 (R): CA 55.161 55.161 53.767 1.394 RESID 61 (R): CB 36.924 36.924 33.667 3.257 RESID 61 (R): H 9.166 9.166 8.567 0.599 RESID 62 (C): N 120.884 120.884 123.055 -2.171 RESID 62 (C): HA 5.537 5.537 4.944 0.593 RESID 62 (C): C 177.442 177.442 174.235 3.207 RESID 62 (C): CA 55.070 55.070 58.601 -3.531 RESID 62 (C): CB 38.199 38.199 26.492 11.707 RESID 62 (C): H 8.813 8.813 8.711 0.102 RESID 63 (Y): N 122.099 122.099 126.094 -3.995 RESID 63 (Y): HA 4.991 4.991 5.340 -0.349 RESID 63 (Y): C 173.066 173.066 173.236 -0.170 RESID 63 (Y): CA 56.849 56.849 55.297 1.552 RESID 63 (Y): CB 42.027 42.027 41.167 0.860 RESID 63 (Y): H 9.065 9.065 8.356 0.709 RESID 64 (I): N 119.909 119.909 121.067 -1.158 RESID 64 (I): HA 4.835 4.835 4.660 0.175 RESID 64 (I): C 175.853 175.853 174.895 0.958 RESID 64 (I): CB 41.912 41.912 40.910 1.002 RESID 64 (I): H 8.471 8.471 8.056 0.415 RESID 65 (C): N 121.445 121.445 125.764 -4.319 RESID 65 (C): HA 5.627 5.627 5.185 0.442 RESID 65 (C): C 173.189 173.189 174.221 -1.032 RESID 65 (C): CA 55.479 55.479 56.995 -1.516 RESID 65 (C): CB 49.868 49.868 30.631 19.237 RESID 65 (C): H 8.227 8.227 8.001 0.226 RESID 66 (N): N 116.965 116.965 119.970 -3.005 RESID 66 (N): HA 4.867 4.867 4.866 0.001 RESID 66 (N): C 176.131 176.131 176.966 -0.835 RESID 66 (N): CA 52.671 52.671 51.541 1.130 RESID 66 (N): CB 37.047 37.047 38.947 -1.900 RESID 66 (N): H 8.851 8.851 8.135 0.716 RESID 67 (N): N 120.024 120.024 117.776 2.248 RESID 67 (N): HA 4.628 4.628 4.673 -0.045 RESID 67 (N): C 177.594 177.594 176.496 1.098 RESID 67 (N): CA 56.696 56.696 56.315 0.381 RESID 67 (N): CB 37.563 37.563 38.532 -0.969 RESID 67 (N): H 8.034 8.034 8.558 -0.524 RESID 68 (E): N 116.745 116.745 117.125 -0.380 RESID 68 (E): HA 4.133 4.133 4.282 -0.149 RESID 68 (E): C 175.401 175.401 176.146 -0.745 RESID 68 (E): CA 57.911 57.911 56.648 1.263 RESID 68 (E): CB 29.601 29.601 29.263 0.338 RESID 68 (E): H 9.147 9.147 8.446 0.701 RESID 69 (K): N 116.160 116.160 116.739 -0.579 RESID 69 (K): HA 3.672 3.672 4.180 -0.508 RESID 69 (K): C 175.378 175.378 176.714 -1.336 RESID 69 (K): CA 58.499 58.499 57.702 0.797 RESID 69 (K): CB 28.959 28.959 30.204 -1.245 RESID 69 (K): H 8.460 8.460 8.336 0.124 RESID 70 (T): N 108.541 108.541 109.078 -0.537 RESID 70 (T): HA 4.359 4.359 4.312 0.047 RESID 70 (T): C 175.227 175.227 174.376 0.851 RESID 70 (T): CA 61.566 61.566 62.978 -1.412 RESID 70 (T): CB 70.002 70.002 70.438 -0.436 RESID 70 (T): H 8.603 8.603 8.432 0.171 RESID 71 (L): N 125.002 125.002 122.436 2.566 RESID 71 (L): HA 4.709 4.709 4.651 0.058 RESID 71 (L): C 174.270 174.270 174.307 -0.037 RESID 71 (L): CA 55.425 55.425 54.661 0.764 RESID 71 (L): CB 44.679 44.679 45.238 -0.559 RESID 71 (L): H 7.928 7.928 7.800 0.128 RESID 72 (C): N 122.098 122.098 120.147 1.951 RESID 72 (C): HA 5.864 5.864 5.298 0.566 RESID 72 (C): C 174.001 174.001 174.448 -0.447 RESID 72 (C): CA 55.301 55.301 57.420 -2.119 RESID 72 (C): CB 51.331 51.331 32.232 19.099 RESID 72 (C): H 8.595 8.595 8.650 -0.055 RESID 73 (T): N 113.928 113.928 115.604 -1.676 RESID 73 (T): HA 4.224 4.224 4.505 -0.281 RESID 73 (T): C 173.785 173.785 175.119 -1.334 RESID 73 (T): CA 63.047 63.047 62.472 0.575 RESID 73 (T): CB 70.775 70.775 69.548 1.227 RESID 73 (T): H 8.975 8.975 8.654 0.321 RESID 74 (S): N 116.660 116.660 118.173 -1.513 RESID 74 (S): HA 4.353 4.353 4.282 0.071 RESID 74 (S): C 175.264 175.264 175.979 -0.715 RESID 74 (S): CA 58.287 58.287 58.257 0.030 RESID 74 (S): CB 64.606 64.606 63.986 0.620 RESID 74 (S): H 8.285 8.285 8.582 -0.297 RESID 75 (V): N 121.894 121.894 119.740 2.154 RESID 75 (V): HA 3.700 3.700 3.735 -0.035 RESID 75 (V): C 174.200 174.200 175.178 -0.978 RESID 75 (V): CA 62.391 62.391 63.116 -0.725 RESID 75 (V): CB 32.342 32.342 31.595 0.747 RESID 75 (V): H 7.632 7.632 8.108 -0.476 N HA C CA CB H RESID 3 (P): ----- -0.012 1.199 0.210 -0.184 ----- RESID 4 (S): -0.607 -0.083 -0.425 1.196 -0.744 0.375 RESID 5 (A): 1.946 0.081 1.059 -0.811 0.108 -0.079 RESID 6 (D): 3.004 -0.042 -1.074 -0.487 0.047 0.108 RESID 7 (Q): 0.554 0.075 0.002 -0.071 0.416 0.099 RESID 8 (V): -1.264 0.173 -0.876 -1.385 -0.076 0.216 RESID 9 (R): 0.161 -0.233 1.153 1.209 -0.157 -0.266 RESID 10 (Y): 4.986 -0.043 -0.710 -1.206 0.215 -0.328 RESID 11 (N): 0.077 0.026 0.327 ----- -2.699 -0.220 RESID 12 (Y): 7.288 0.181 -2.695 -0.791 0.100 0.494 RESID 13 (T): 5.799 -0.178 -0.986 0.285 -1.319 -0.895 RESID 14 (E): 2.175 -0.274 1.843 2.432 -1.134 -0.062 RESID 15 (L): 1.504 -0.418 ----- 2.154 -3.795 0.701 RESID 16 (P): ----- -0.042 -0.110 0.468 -0.021 ----- RESID 17 (N): -2.480 -0.051 0.667 -0.172 -0.185 -0.397 RESID 18 (G): 1.362 ----- -0.006 0.273 ----- 0.440 RESID 19 (E): -0.992 -0.005 0.482 0.154 0.034 -0.462 RESID 20 (Y): 1.854 -0.359 1.359 1.388 -1.200 0.192 RESID 21 (C): 2.698 -0.130 -1.051 -2.258 12.905 0.437 RESID 22 (Y): -2.472 0.269 -2.182 -1.921 -0.954 0.873 RESID 23 (T): -1.562 -0.435 ----- -0.980 -1.161 -0.562 RESID 24 (P): ----- -0.434 -0.359 1.828 -0.704 ----- RESID 25 (R): -0.148 -0.180 0.615 1.731 -0.063 0.139 RESID 26 (R): 3.724 -0.275 1.608 3.319 -3.355 0.746 RESID 27 (R): -0.762 0.472 -0.129 ----- 1.038 -0.010 RESID 28 (C): -5.337 0.499 0.588 -3.550 17.972 -0.762 RESID 29 (T): -1.538 0.046 0.177 -0.018 0.756 1.432 RESID 30 (S): -0.394 -0.180 1.033 0.310 -1.271 -0.267 RESID 31 (A): -1.343 -0.385 0.435 1.300 -0.952 0.313 RESID 32 (D): -1.835 0.018 0.841 -0.404 -0.695 -0.423 RESID 33 (Q): 0.232 -0.266 -0.384 -0.168 0.515 -0.218 RESID 34 (C): -3.315 0.636 -1.060 -4.405 11.758 -0.088 RESID 35 (C): -7.983 0.364 -2.251 -5.632 13.640 0.958 RESID 36 (R): -3.255 -0.731 ----- -0.441 -1.597 0.571 RESID 37 (P): ----- -0.225 -0.769 -0.578 -0.478 ----- RESID 38 (Y): -0.010 -0.124 0.636 0.044 0.233 -0.001 RESID 39 (D): 0.200 -0.125 0.510 -2.178 -1.952 0.362 RESID 40 (T): -1.585 -0.015 -0.158 -1.669 -0.460 -0.307 RESID 41 (T): 0.666 0.175 1.159 0.390 1.026 0.521 RESID 42 (A): 0.159 0.140 1.344 -0.237 1.765 -0.903 RESID 43 (A): 3.495 0.148 -1.039 -0.347 2.557 0.549 RESID 44 (F): 0.326 0.033 -2.018 0.356 0.483 0.854 RESID 45 (H): 1.820 0.348 -0.417 -0.642 2.687 -0.042 RESID 46 (G): -1.117 ----- -2.764 -0.431 ----- -0.241 RESID 47 (C): -3.727 -0.330 -1.091 -3.687 14.788 -0.114 RESID 48 (G): -0.032 ----- 1.165 1.473 ----- 0.048 RESID 49 (R): 4.669 0.255 -1.435 -1.338 0.577 0.568 RESID 50 (I): -2.311 -0.156 0.428 1.792 0.468 -0.407 RESID 51 (W): 0.358 0.293 ----- -0.501 -1.236 0.159 RESID 52 (P): ----- -0.074 0.722 1.238 -0.322 ----- RESID 53 (K): -1.482 -0.168 -0.932 0.360 1.461 0.171 RESID 54 (D): -0.294 -0.089 0.605 0.503 1.214 -1.326 RESID 55 (K): -2.755 -0.079 -0.150 -0.174 0.077 -0.198 RESID 56 (R): 0.542 -0.016 0.883 0.091 0.998 0.468 RESID 57 (E): -0.277 -0.235 ----- 0.814 -0.136 0.654 RESID 58 (K): -2.827 -0.319 -0.351 0.396 -0.917 -0.261 RESID 59 (V): -2.072 0.004 -0.048 0.769 0.364 0.008 RESID 60 (D): -6.506 -0.109 1.000 -0.247 1.697 -0.674 RESID 61 (R): -3.335 0.141 1.698 1.394 3.257 0.599 RESID 62 (C): -2.171 0.593 3.207 -3.531 11.707 0.102 RESID 63 (Y): -3.995 -0.349 -0.170 1.552 0.860 0.709 RESID 64 (I): -1.158 0.175 0.958 ----- 1.002 0.415 RESID 65 (C): -4.319 0.442 -1.032 -1.516 19.237 0.226 RESID 66 (N): -3.005 0.001 -0.835 1.130 -1.900 0.716 RESID 67 (N): 2.248 -0.045 1.098 0.381 -0.969 -0.524 RESID 68 (E): -0.380 -0.149 -0.745 1.263 0.338 0.701 RESID 69 (K): -0.579 -0.508 -1.336 0.797 -1.245 0.124 RESID 70 (T): -0.537 0.047 0.851 -1.412 -0.436 0.171 RESID 71 (L): 2.566 0.058 -0.037 0.764 -0.559 0.128 RESID 72 (C): 1.951 0.566 -0.447 -2.119 19.099 -0.055 RESID 73 (T): -1.676 -0.281 -1.334 0.575 1.227 0.321 RESID 74 (S): -1.513 0.071 -0.715 0.030 0.620 -0.297 RESID 75 (V): 2.154 -0.035 -0.978 -0.725 0.747 -0.476 DATA CS_STAT_INFO N RMS: 2.720 ppm Count: 69 Average Difference: 0.355 +/- 2.717 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 77 Average Difference: 0.024 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.137 ppm Count: 68 Average Difference: 0.051 +/- 1.144 ppm DATA CS_STAT_INFO CA RMS: 1.582 ppm Count: 71 Average Difference: 0.164 +/- 1.585 ppm DATA CS_STAT_INFO CB RMS: 5.318 ppm Count: 71 Average Difference: -1.622 +/- 5.100 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 69 Average Difference: -0.093 +/- 0.504 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (T): N 117.088 117.088 115.725 1.363 RESID 2 (T): HA 4.647 4.647 4.696 -0.049 RESID 2 (T): CA 60.100 60.100 60.308 -0.208 RESID 2 (T): CB 69.896 69.896 70.081 -0.185 RESID 2 (T): H 8.589 8.589 7.837 0.752 RESID 3 (P): HA 4.491 4.491 4.629 -0.138 RESID 3 (P): C 176.612 176.612 175.379 1.233 RESID 3 (P): CA 63.242 63.242 63.163 0.079 RESID 3 (P): CB 32.265 32.265 32.543 -0.278 RESID 4 (S): N 115.809 115.809 116.157 -0.348 RESID 4 (S): HA 4.462 4.462 4.622 -0.160 RESID 4 (S): C 174.858 174.858 174.932 -0.074 RESID 4 (S): CA 58.094 58.094 56.975 1.119 RESID 4 (S): CB 64.309 64.309 66.154 -1.845 RESID 4 (S): H 8.221 8.221 7.806 0.415 RESID 5 (A): N 125.967 125.967 124.770 1.197 RESID 5 (A): HA 4.222 4.222 4.170 0.052 RESID 5 (A): C 178.703 178.703 178.336 0.367 RESID 5 (A): CA 53.717 53.717 54.209 -0.492 RESID 5 (A): CB 18.682 18.682 18.341 0.341 RESID 5 (A): H 8.586 8.586 8.796 -0.210 RESID 6 (D): N 118.445 118.445 116.264 2.181 RESID 6 (D): HA 4.389 4.389 4.510 -0.121 RESID 6 (D): C 177.831 177.831 178.639 -0.808 RESID 6 (D): CA 55.739 55.739 56.245 -0.506 RESID 6 (D): CB 40.830 40.830 40.797 0.033 RESID 6 (D): H 8.241 8.241 8.260 -0.019 RESID 7 (Q): N 117.860 117.860 117.527 0.333 RESID 7 (Q): HA 4.212 4.212 4.157 0.055 RESID 7 (Q): C 176.776 176.776 177.523 -0.747 RESID 7 (Q): CA 58.131 58.131 58.215 -0.084 RESID 7 (Q): CB 29.842 29.842 29.532 0.310 RESID 7 (Q): H 8.210 8.210 8.035 0.175 RESID 8 (V): N 108.579 108.579 109.187 -0.608 RESID 8 (V): HA 4.378 4.378 4.085 0.293 RESID 8 (V): C 174.825 174.825 176.085 -1.260 RESID 8 (V): CA 59.994 59.994 61.587 -1.593 RESID 8 (V): CB 30.694 30.694 31.204 -0.510 RESID 8 (V): H 7.275 7.275 7.076 0.199 RESID 9 (R): N 121.186 121.186 120.204 0.982 RESID 9 (R): HA 4.185 4.185 4.240 -0.055 RESID 9 (R): C 176.196 176.196 175.432 0.764 RESID 9 (R): CA 57.023 57.023 56.848 0.175 RESID 9 (R): CB 31.469 31.469 30.766 0.703 RESID 9 (R): H 7.196 7.196 7.295 -0.099 RESID 10 (Y): N 119.087 119.087 114.160 4.927 RESID 10 (Y): HA 5.083 5.083 5.365 -0.282 RESID 10 (Y): C 173.055 173.055 174.157 -1.102 RESID 10 (Y): CA 54.637 54.637 55.575 -0.938 RESID 10 (Y): CB 41.175 41.175 41.567 -0.392 RESID 10 (Y): H 7.599 7.599 7.851 -0.252 RESID 11 (N): N 118.812 118.812 118.470 0.342 RESID 11 (N): HA 4.760 4.760 4.581 0.179 RESID 11 (N): C 174.212 174.212 173.938 0.274 RESID 11 (N): CB 39.171 39.171 40.791 -1.619 RESID 11 (N): H 8.605 8.605 8.815 -0.210 RESID 12 (Y): N 130.156 130.156 121.822 8.334 RESID 12 (Y): HA 4.892 4.892 4.655 0.237 RESID 12 (Y): C 173.280 173.280 176.348 -3.068 RESID 12 (Y): CA 57.951 57.951 58.899 -0.948 RESID 12 (Y): CB 38.465 38.465 38.185 0.280 RESID 12 (Y): H 9.064 9.064 8.471 0.593 RESID 13 (T): N 122.015 122.015 117.255 4.760 RESID 13 (T): HA 4.554 4.554 4.640 -0.086 RESID 13 (T): C 172.136 172.136 173.126 -0.990 RESID 13 (T): CA 60.106 60.106 59.584 0.522 RESID 13 (T): CB 70.333 70.333 71.607 -1.274 RESID 13 (T): H 7.546 7.546 8.542 -0.996 RESID 14 (E): N 122.711 122.711 120.276 2.435 RESID 14 (E): HA 3.777 3.777 4.077 -0.300 RESID 14 (E): C 177.329 177.329 175.285 2.044 RESID 14 (E): CA 57.385 57.385 55.612 1.773 RESID 14 (E): CB 30.200 30.200 31.099 -0.899 RESID 14 (E): H 8.347 8.347 8.373 -0.026 RESID 15 (L): N 124.320 124.320 123.001 1.319 RESID 15 (L): HA 4.465 4.465 4.791 -0.326 RESID 15 (L): CA 53.561 53.561 51.655 1.906 RESID 15 (L): CB 40.371 40.371 43.021 -2.650 RESID 15 (L): H 9.075 9.075 8.667 0.408 RESID 16 (P): HA 4.256 4.256 4.302 -0.046 RESID 16 (P): C 176.513 176.513 176.542 -0.029 RESID 16 (P): CA 65.263 65.263 64.957 0.306 RESID 16 (P): CB 31.678 31.678 31.496 0.182 RESID 17 (N): N 112.004 112.004 115.400 -3.396 RESID 17 (N): HA 4.544 4.544 4.581 -0.037 RESID 17 (N): C 176.680 176.680 176.091 0.589 RESID 17 (N): CA 52.734 52.734 52.766 -0.032 RESID 17 (N): CB 37.357 37.357 37.624 -0.267 RESID 17 (N): H 7.424 7.424 8.049 -0.625 RESID 18 (G): N 108.662 108.662 106.664 1.998 RESID 18 (G): C 174.170 174.170 174.501 -0.331 RESID 18 (G): CA 45.189 45.189 45.056 0.133 RESID 18 (G): H 8.209 8.209 7.760 0.449 RESID 19 (E): N 119.752 119.752 120.843 -1.091 RESID 19 (E): HA 4.478 4.478 4.589 -0.111 RESID 19 (E): C 176.133 176.133 175.888 0.245 RESID 19 (E): CA 55.160 55.160 53.972 1.188 RESID 19 (E): CB 31.300 31.300 30.588 0.712 RESID 19 (E): H 7.613 7.613 8.156 -0.543 RESID 20 (Y): N 120.277 120.277 118.303 1.974 RESID 20 (Y): HA 4.203 4.203 4.537 -0.334 RESID 20 (Y): C 176.660 176.660 175.125 1.535 RESID 20 (Y): CA 61.120 61.120 60.124 0.996 RESID 20 (Y): CB 39.115 39.115 40.833 -1.718 RESID 20 (Y): H 8.691 8.691 8.526 0.165 RESID 21 (C): N 115.649 115.649 112.265 3.384 RESID 21 (C): HA 4.441 4.441 4.625 -0.184 RESID 21 (C): C 171.918 171.918 172.893 -0.975 RESID 21 (C): CA 55.104 55.104 57.386 -2.282 RESID 21 (C): CB 41.783 41.783 29.076 12.707 RESID 21 (C): H 8.051 8.051 7.582 0.469 RESID 22 (Y): N 120.251 120.251 122.908 -2.657 RESID 22 (Y): HA 4.916 4.916 4.650 0.266 RESID 22 (Y): C 174.482 174.482 176.483 -2.001 RESID 22 (Y): CA 55.333 55.333 57.415 -2.082 RESID 22 (Y): CB 37.509 37.509 38.540 -1.031 RESID 22 (Y): H 9.515 9.515 8.870 0.645 RESID 23 (T): N 117.046 117.046 118.717 -1.671 RESID 23 (T): HA 3.577 3.577 3.990 -0.413 RESID 23 (T): CA 60.603 60.603 60.976 -0.373 RESID 23 (T): CB 66.902 66.902 67.915 -1.013 RESID 23 (T): H 8.049 8.049 8.545 -0.496 RESID 24 (P): HA 3.813 3.813 4.212 -0.399 RESID 24 (P): C 176.768 176.768 177.012 -0.244 RESID 24 (P): CA 65.026 65.026 63.333 1.693 RESID 24 (P): CB 31.597 31.597 32.248 -0.651 RESID 25 (R): N 112.632 112.632 112.595 0.037 RESID 25 (R): HA 3.738 3.738 3.903 -0.165 RESID 25 (R): C 175.661 175.661 175.182 0.479 RESID 25 (R): CA 59.482 59.482 57.801 1.681 RESID 25 (R): CB 27.713 27.713 27.796 -0.083 RESID 25 (R): H 9.026 9.026 8.895 0.131 RESID 26 (R): N 122.605 122.605 120.262 2.343 RESID 26 (R): HA 4.271 4.271 4.559 -0.288 RESID 26 (R): C 176.575 176.575 174.817 1.758 RESID 26 (R): CA 56.864 56.864 53.700 3.164 RESID 26 (R): CB 30.409 30.409 32.879 -2.470 RESID 26 (R): H 8.351 8.351 7.540 0.811 RESID 27 (R): N 123.927 123.927 125.410 -1.483 RESID 27 (R): HA 4.779 4.779 4.471 0.308 RESID 27 (R): C 175.533 175.533 175.741 -0.208 RESID 27 (R): CB 30.596 30.596 29.524 1.072 RESID 27 (R): H 8.488 8.488 8.526 -0.038 RESID 28 (C): N 117.880 117.880 124.029 -6.149 RESID 28 (C): HA 5.280 5.280 5.102 0.178 RESID 28 (C): C 173.693 173.693 174.024 -0.331 RESID 28 (C): CA 53.207 53.207 55.976 -2.769 RESID 28 (C): CB 48.562 48.562 31.859 16.703 RESID 28 (C): H 8.165 8.165 8.834 -0.669 RESID 29 (T): N 111.260 111.260 112.069 -0.809 RESID 29 (T): HA 4.510 4.510 4.535 -0.025 RESID 29 (T): C 174.605 174.605 174.982 -0.377 RESID 29 (T): CA 61.935 61.935 62.157 -0.222 RESID 29 (T): CB 70.119 70.119 70.365 -0.246 RESID 29 (T): H 9.863 9.863 8.507 1.356 RESID 30 (S): N 116.499 116.499 118.463 -1.964 RESID 30 (S): HA 4.621 4.621 4.796 -0.175 RESID 30 (S): C 174.756 174.756 174.357 0.399 RESID 30 (S): CA 56.770 56.770 56.794 -0.024 RESID 30 (S): CB 65.163 65.163 65.989 -0.826 RESID 30 (S): H 7.842 7.842 8.546 -0.704 RESID 31 (A): N 126.961 126.961 127.237 -0.276 RESID 31 (A): HA 3.803 3.803 4.184 -0.381 RESID 31 (A): C 178.519 178.519 178.161 0.358 RESID 31 (A): CA 55.677 55.677 54.723 0.954 RESID 31 (A): CB 17.686 17.686 18.506 -0.820 RESID 31 (A): H 9.143 9.143 8.755 0.388 RESID 32 (D): N 114.156 114.156 116.296 -2.140 RESID 32 (D): HA 4.434 4.434 4.378 0.056 RESID 32 (D): C 178.382 178.382 177.337 1.045 RESID 32 (D): CA 56.149 56.149 56.443 -0.294 RESID 32 (D): CB 40.100 40.100 40.722 -0.622 RESID 32 (D): H 8.090 8.090 8.562 -0.472 RESID 33 (Q): N 116.824 116.824 116.557 0.267 RESID 33 (Q): HA 3.863 3.863 4.094 -0.231 RESID 33 (Q): C 176.437 176.437 176.790 -0.353 RESID 33 (Q): CA 57.098 57.098 57.308 -0.210 RESID 33 (Q): CB 29.902 29.902 29.247 0.655 RESID 33 (Q): H 7.325 7.325 7.513 -0.188 RESID 34 (C): N 116.791 116.791 120.137 -3.346 RESID 34 (C): HA 4.988 4.988 4.407 0.581 RESID 34 (C): C 174.705 174.705 175.588 -0.883 RESID 34 (C): CA 54.699 54.699 58.986 -4.287 RESID 34 (C): CB 37.952 37.952 26.278 11.674 RESID 34 (C): H 7.392 7.392 7.420 -0.028 RESID 35 (C): N 120.838 120.838 128.949 -8.111 RESID 35 (C): HA 4.500 4.500 4.210 0.290 RESID 35 (C): C 172.770 172.770 175.186 -2.416 RESID 35 (C): CA 55.169 55.169 60.440 -5.271 RESID 35 (C): CB 40.170 40.170 26.573 13.598 RESID 35 (C): H 9.263 9.263 8.204 1.059 RESID 36 (R): N 120.291 120.291 124.395 -4.104 RESID 36 (R): HA 3.977 3.977 4.606 -0.629 RESID 36 (R): CA 53.859 53.859 54.753 -0.894 RESID 36 (R): CB 29.409 29.409 30.677 -1.268 RESID 36 (R): H 9.008 9.008 8.590 0.418 RESID 37 (P): HA 4.620 4.620 4.883 -0.263 RESID 37 (P): C 175.468 175.468 176.331 -0.863 RESID 37 (P): CA 61.922 61.922 62.418 -0.496 RESID 37 (P): CB 32.245 32.245 32.739 -0.494 RESID 38 (Y): N 120.939 120.939 121.198 -0.259 RESID 38 (Y): HA 4.019 4.019 4.144 -0.125 RESID 38 (Y): C 175.921 175.921 175.572 0.349 RESID 38 (Y): CA 60.973 60.973 61.185 -0.212 RESID 38 (Y): CB 39.274 39.274 39.283 -0.009 RESID 38 (Y): H 8.008 8.008 7.931 0.077 RESID 39 (D): N 116.741 116.741 115.268 1.473 RESID 39 (D): HA 4.886 4.886 4.973 -0.087 RESID 39 (D): C 176.845 176.845 176.517 0.328 RESID 39 (D): CA 51.757 51.757 53.075 -1.319 RESID 39 (D): CB 40.339 40.339 40.606 -0.267 RESID 39 (D): H 8.488 8.488 8.168 0.320 RESID 40 (T): N 113.915 113.915 114.022 -0.107 RESID 40 (T): HA 4.350 4.350 4.179 0.171 RESID 40 (T): C 176.048 176.048 176.290 -0.242 RESID 40 (T): CA 63.336 63.336 64.862 -1.526 RESID 40 (T): CB 68.620 68.620 68.799 -0.179 RESID 40 (T): H 8.244 8.244 8.714 -0.470 RESID 41 (T): N 113.431 113.431 113.394 0.037 RESID 41 (T): HA 4.506 4.506 4.290 0.216 RESID 41 (T): C 175.519 175.519 174.546 0.973 RESID 41 (T): CA 63.401 63.401 63.545 -0.144 RESID 41 (T): CB 69.298 69.298 68.583 0.715 RESID 41 (T): H 8.547 8.547 8.177 0.370 RESID 42 (A): N 122.783 122.783 123.271 -0.488 RESID 42 (A): HA 4.671 4.671 4.558 0.113 RESID 42 (A): C 176.849 176.849 175.478 1.371 RESID 42 (A): CA 51.909 51.909 52.117 -0.208 RESID 42 (A): CB 21.954 21.954 20.141 1.813 RESID 42 (A): H 7.218 7.218 8.081 -0.863 RESID 43 (A): N 123.174 123.174 120.092 3.082 RESID 43 (A): HA 4.883 4.883 4.676 0.207 RESID 43 (A): C 173.998 173.998 175.110 -1.112 RESID 43 (A): CA 51.764 51.764 52.166 -0.402 RESID 43 (A): CB 23.357 23.357 20.820 2.537 RESID 43 (A): H 7.744 7.744 7.212 0.532 RESID 44 (F): N 114.138 114.138 113.734 0.404 RESID 44 (F): HA 5.230 5.230 5.050 0.180 RESID 44 (F): C 171.217 171.217 173.107 -1.890 RESID 44 (F): CA 56.190 56.190 56.382 -0.192 RESID 44 (F): CB 42.248 42.248 41.787 0.461 RESID 44 (F): H 9.001 9.001 8.276 0.725 RESID 45 (H): N 117.879 117.879 116.037 1.842 RESID 45 (H): HA 5.535 5.535 5.039 0.496 RESID 45 (H): C 173.904 173.904 174.310 -0.406 RESID 45 (H): CA 53.226 53.226 53.893 -0.667 RESID 45 (H): CB 35.631 35.631 32.795 2.836 RESID 45 (H): H 8.221 8.221 8.310 -0.089 RESID 46 (G): N 104.953 104.953 105.286 -0.333 RESID 46 (G): C 168.387 168.387 170.866 -2.479 RESID 46 (G): CA 44.804 44.804 45.243 -0.439 RESID 46 (G): H 7.605 7.605 7.675 -0.070 RESID 47 (C): N 117.423 117.423 123.263 -5.840 RESID 47 (C): HA 5.086 5.086 5.396 -0.309 RESID 47 (C): C 174.451 174.451 175.078 -0.627 RESID 47 (C): CA 54.199 54.199 57.157 -2.958 RESID 47 (C): CB 42.627 42.627 27.921 14.706 RESID 47 (C): H 8.417 8.417 8.513 -0.096 RESID 48 (G): N 113.477 113.477 116.465 -2.988 RESID 48 (G): C 173.222 173.222 172.207 1.015 RESID 48 (G): CA 46.863 46.863 45.424 1.439 RESID 48 (G): H 9.179 9.179 9.164 0.015 RESID 49 (R): N 124.846 124.846 120.684 4.162 RESID 49 (R): HA 4.885 4.885 4.724 0.161 RESID 49 (R): C 174.582 174.582 175.941 -1.359 RESID 49 (R): CA 54.256 54.256 55.614 -1.358 RESID 49 (R): CB 30.440 30.440 30.178 0.262 RESID 49 (R): H 9.122 9.122 8.551 0.571 RESID 50 (I): N 115.179 115.179 118.835 -3.656 RESID 50 (I): HA 3.931 3.931 4.114 -0.183 RESID 50 (I): C 175.396 175.396 176.048 -0.652 RESID 50 (I): CA 62.264 62.264 61.385 0.879 RESID 50 (I): CB 38.319 38.319 38.334 -0.014 RESID 50 (I): H 7.717 7.717 8.394 -0.677 RESID 51 (W): N 120.956 120.956 122.708 -1.752 RESID 51 (W): HA 5.373 5.373 5.027 0.346 RESID 51 (W): CA 53.819 53.819 54.429 -0.610 RESID 51 (W): CB 30.432 30.432 29.132 1.300 RESID 51 (W): H 7.593 7.593 7.785 -0.192 RESID 52 (P): HA 4.187 4.187 4.232 -0.045 RESID 52 (P): C 178.771 178.771 178.160 0.611 RESID 52 (P): CA 66.379 66.379 64.996 1.383 RESID 52 (P): CB 32.088 32.088 32.265 -0.177 RESID 53 (K): N 117.078 117.078 118.950 -1.872 RESID 53 (K): HA 3.973 3.973 4.077 -0.104 RESID 53 (K): C 177.324 177.324 178.476 -1.152 RESID 53 (K): CA 59.885 59.885 59.993 -0.108 RESID 53 (K): CB 33.461 33.461 31.832 1.629 RESID 53 (K): H 8.716 8.716 8.491 0.225 RESID 54 (D): N 117.718 117.718 117.978 -0.260 RESID 54 (D): HA 4.505 4.505 4.475 0.030 RESID 54 (D): C 178.760 178.760 178.206 0.554 RESID 54 (D): CA 56.871 56.871 56.873 -0.002 RESID 54 (D): CB 41.683 41.683 40.149 1.534 RESID 54 (D): H 7.118 7.118 8.524 -1.406 RESID 55 (K): N 118.047 118.047 119.887 -1.840 RESID 55 (K): HA 3.979 3.979 3.999 -0.020 RESID 55 (K): C 179.406 179.406 178.390 1.016 RESID 55 (K): CA 59.239 59.239 58.808 0.431 RESID 55 (K): CB 32.767 32.767 32.300 0.467 RESID 55 (K): H 7.707 7.707 7.500 0.207 RESID 56 (R): N 119.454 119.454 116.722 2.732 RESID 56 (R): HA 4.118 4.118 4.184 -0.066 RESID 56 (R): C 178.202 178.202 177.966 0.236 RESID 56 (R): CA 58.893 58.893 58.352 0.541 RESID 56 (R): CB 30.577 30.577 30.278 0.299 RESID 56 (R): H 8.357 8.357 7.641 0.716 RESID 57 (E): N 116.713 116.713 116.457 0.256 RESID 57 (E): HA 4.092 4.092 4.386 -0.294 RESID 57 (E): CA 57.218 57.218 56.336 0.882 RESID 57 (E): CB 29.878 29.878 30.581 -0.703 RESID 57 (E): H 8.115 8.115 7.579 0.536 RESID 58 (K): N 115.386 115.386 118.010 -2.624 RESID 58 (K): HA 3.668 3.668 3.985 -0.317 RESID 58 (K): C 174.596 174.596 174.871 -0.275 RESID 58 (K): CA 57.062 57.062 56.904 0.158 RESID 58 (K): CB 29.015 29.015 29.855 -0.840 RESID 58 (K): H 7.752 7.752 7.927 -0.175 RESID 59 (V): N 117.088 117.088 119.883 -2.795 RESID 59 (V): HA 4.278 4.278 4.255 0.023 RESID 59 (V): C 173.825 173.825 174.272 -0.447 RESID 59 (V): CA 60.867 60.867 60.390 0.477 RESID 59 (V): CB 35.120 35.120 34.462 0.658 RESID 59 (V): H 7.468 7.468 7.499 -0.031 RESID 60 (D): N 124.265 124.265 129.868 -5.603 RESID 60 (D): HA 4.510 4.510 4.586 -0.076 RESID 60 (D): C 176.358 176.358 175.427 0.931 RESID 60 (D): CA 54.875 54.875 54.858 0.016 RESID 60 (D): CB 42.428 42.428 41.007 1.421 RESID 60 (D): H 7.998 7.998 8.614 -0.616 RESID 61 (R): N 120.787 120.787 123.351 -2.564 RESID 61 (R): HA 5.348 5.348 5.164 0.184 RESID 61 (R): C 177.503 177.503 175.515 1.988 RESID 61 (R): CA 55.161 55.161 53.529 1.631 RESID 61 (R): CB 36.924 36.924 34.161 2.763 RESID 61 (R): H 9.166 9.166 8.929 0.237 RESID 62 (C): N 120.884 120.884 122.772 -1.888 RESID 62 (C): HA 5.537 5.537 4.876 0.661 RESID 62 (C): C 177.442 177.442 174.214 3.228 RESID 62 (C): CA 55.070 55.070 58.643 -3.573 RESID 62 (C): CB 38.199 38.199 26.458 11.741 RESID 62 (C): H 8.813 8.813 8.662 0.151 RESID 63 (Y): N 122.099 122.099 126.125 -4.026 RESID 63 (Y): HA 4.991 4.991 5.206 -0.215 RESID 63 (Y): C 173.066 173.066 173.112 -0.046 RESID 63 (Y): CA 56.849 56.849 55.288 1.561 RESID 63 (Y): CB 42.027 42.027 41.226 0.801 RESID 63 (Y): H 9.065 9.065 8.760 0.305 RESID 64 (I): N 119.909 119.909 119.773 0.136 RESID 64 (I): HA 4.835 4.835 4.526 0.309 RESID 64 (I): C 175.853 175.853 174.693 1.160 RESID 64 (I): CB 41.912 41.912 41.077 0.835 RESID 64 (I): H 8.471 8.471 7.987 0.484 RESID 65 (C): N 121.445 121.445 125.458 -4.013 RESID 65 (C): HA 5.627 5.627 5.098 0.529 RESID 65 (C): C 173.189 173.189 174.085 -0.896 RESID 65 (C): CA 55.479 55.479 57.001 -1.522 RESID 65 (C): CB 49.868 49.868 30.798 19.070 RESID 65 (C): H 8.227 8.227 7.993 0.234 RESID 66 (N): N 116.965 116.965 120.222 -3.257 RESID 66 (N): HA 4.867 4.867 4.754 0.113 RESID 66 (N): C 176.131 176.131 176.868 -0.737 RESID 66 (N): CA 52.671 52.671 51.753 0.918 RESID 66 (N): CB 37.047 37.047 38.846 -1.799 RESID 66 (N): H 8.851 8.851 8.166 0.685 RESID 67 (N): N 120.024 120.024 117.719 2.305 RESID 67 (N): HA 4.628 4.628 4.718 -0.090 RESID 67 (N): C 177.594 177.594 176.123 1.471 RESID 67 (N): CA 56.696 56.696 56.013 0.683 RESID 67 (N): CB 37.563 37.563 38.468 -0.905 RESID 67 (N): H 8.034 8.034 8.730 -0.696 RESID 68 (E): N 116.745 116.745 116.966 -0.221 RESID 68 (E): HA 4.133 4.133 4.297 -0.164 RESID 68 (E): C 175.401 175.401 176.274 -0.873 RESID 68 (E): CA 57.911 57.911 56.586 1.325 RESID 68 (E): CB 29.601 29.601 29.401 0.200 RESID 68 (E): H 9.147 9.147 8.421 0.726 RESID 69 (K): N 116.160 116.160 116.376 -0.216 RESID 69 (K): HA 3.672 3.672 4.218 -0.546 RESID 69 (K): C 175.378 175.378 176.585 -1.207 RESID 69 (K): CA 58.499 58.499 57.719 0.780 RESID 69 (K): CB 28.959 28.959 30.436 -1.477 RESID 69 (K): H 8.460 8.460 8.423 0.037 RESID 70 (T): N 108.541 108.541 109.824 -1.283 RESID 70 (T): HA 4.359 4.359 4.308 0.051 RESID 70 (T): C 175.227 175.227 174.545 0.682 RESID 70 (T): CA 61.566 61.566 63.068 -1.502 RESID 70 (T): CB 70.002 70.002 69.899 0.103 RESID 70 (T): H 8.603 8.603 8.234 0.369 RESID 71 (L): N 125.002 125.002 121.859 3.143 RESID 71 (L): HA 4.709 4.709 4.685 0.024 RESID 71 (L): C 174.270 174.270 174.623 -0.353 RESID 71 (L): CA 55.425 55.425 54.386 1.039 RESID 71 (L): CB 44.679 44.679 45.176 -0.497 RESID 71 (L): H 7.928 7.928 7.775 0.153 RESID 72 (C): N 122.098 122.098 120.118 1.980 RESID 72 (C): HA 5.864 5.864 5.174 0.690 RESID 72 (C): C 174.001 174.001 174.790 -0.789 RESID 72 (C): CA 55.301 55.301 57.614 -2.313 RESID 72 (C): CB 51.331 51.331 31.822 19.509 RESID 72 (C): H 8.595 8.595 8.667 -0.072 RESID 73 (T): N 113.928 113.928 116.214 -2.286 RESID 73 (T): HA 4.224 4.224 4.356 -0.132 RESID 73 (T): C 173.785 173.785 175.557 -1.772 RESID 73 (T): CA 63.047 63.047 62.629 0.418 RESID 73 (T): CB 70.775 70.775 69.597 1.178 RESID 73 (T): H 8.975 8.975 8.455 0.520 RESID 74 (S): N 116.660 116.660 114.854 1.806 RESID 74 (S): HA 4.353 4.353 4.313 0.040 RESID 74 (S): C 175.264 175.264 175.577 -0.313 RESID 74 (S): CA 58.287 58.287 57.472 0.815 RESID 74 (S): CB 64.606 64.606 64.007 0.599 RESID 74 (S): H 8.285 8.285 8.545 -0.260 RESID 75 (V): N 121.894 121.894 119.318 2.576 RESID 75 (V): HA 3.700 3.700 3.264 0.436 RESID 75 (V): C 174.200 174.200 175.328 -1.128 RESID 75 (V): CA 62.391 62.391 61.931 0.460 RESID 75 (V): CB 32.342 32.342 31.331 1.011 RESID 75 (V): H 7.632 7.632 8.161 -0.529 N HA C CA CB H RESID 3 (P): ----- -0.138 1.233 0.079 -0.278 ----- RESID 4 (S): -0.348 -0.160 -0.074 1.119 -1.845 0.415 RESID 5 (A): 1.197 0.052 0.367 -0.492 0.341 -0.210 RESID 6 (D): 2.181 -0.121 -0.808 -0.506 0.033 -0.019 RESID 7 (Q): 0.333 0.055 -0.747 -0.084 0.310 0.175 RESID 8 (V): -0.608 0.293 -1.260 -1.593 -0.510 0.199 RESID 9 (R): 0.982 -0.055 0.764 0.175 0.703 -0.099 RESID 10 (Y): 4.927 -0.282 -1.102 -0.938 -0.392 -0.252 RESID 11 (N): 0.342 0.179 0.274 ----- -1.619 -0.210 RESID 12 (Y): 8.334 0.237 -3.068 -0.948 0.280 0.593 RESID 13 (T): 4.760 -0.086 -0.990 0.522 -1.274 -0.996 RESID 14 (E): 2.435 -0.300 2.044 1.773 -0.899 -0.026 RESID 15 (L): 1.319 -0.326 ----- 1.906 -2.650 0.408 RESID 16 (P): ----- -0.046 -0.029 0.306 0.182 ----- RESID 17 (N): -3.396 -0.037 0.589 -0.032 -0.267 -0.625 RESID 18 (G): 1.998 ----- -0.331 0.133 ----- 0.449 RESID 19 (E): -1.091 -0.111 0.245 1.188 0.712 -0.543 RESID 20 (Y): 1.974 -0.334 1.535 0.996 -1.718 0.165 RESID 21 (C): 3.384 -0.184 -0.975 -2.282 12.707 0.469 RESID 22 (Y): -2.657 0.266 -2.001 -2.082 -1.031 0.645 RESID 23 (T): -1.671 -0.413 ----- -0.373 -1.013 -0.496 RESID 24 (P): ----- -0.399 -0.244 1.693 -0.651 ----- RESID 25 (R): 0.037 -0.165 0.479 1.681 -0.083 0.131 RESID 26 (R): 2.343 -0.288 1.758 3.164 -2.470 0.811 RESID 27 (R): -1.483 0.308 -0.208 ----- 1.072 -0.038 RESID 28 (C): -6.149 0.178 -0.331 -2.769 16.703 -0.669 RESID 29 (T): -0.809 -0.025 -0.377 -0.222 -0.246 1.356 RESID 30 (S): -1.964 -0.175 0.399 -0.024 -0.826 -0.704 RESID 31 (A): -0.276 -0.381 0.358 0.954 -0.820 0.388 RESID 32 (D): -2.140 0.056 1.045 -0.294 -0.622 -0.472 RESID 33 (Q): 0.267 -0.231 -0.353 -0.210 0.655 -0.188 RESID 34 (C): -3.346 0.581 -0.883 -4.287 11.674 -0.028 RESID 35 (C): -8.111 0.290 -2.416 -5.271 13.598 1.059 RESID 36 (R): -4.104 -0.629 ----- -0.894 -1.268 0.418 RESID 37 (P): ----- -0.263 -0.863 -0.496 -0.494 ----- RESID 38 (Y): -0.259 -0.125 0.349 -0.212 -0.009 0.077 RESID 39 (D): 1.473 -0.087 0.328 -1.319 -0.267 0.320 RESID 40 (T): -0.107 0.171 -0.242 -1.526 -0.179 -0.470 RESID 41 (T): 0.037 0.216 0.973 -0.144 0.715 0.370 RESID 42 (A): -0.488 0.113 1.371 -0.208 1.813 -0.863 RESID 43 (A): 3.082 0.207 -1.112 -0.402 2.537 0.532 RESID 44 (F): 0.404 0.180 -1.890 -0.192 0.461 0.725 RESID 45 (H): 1.842 0.496 -0.406 -0.667 2.836 -0.089 RESID 46 (G): -0.333 ----- -2.479 -0.439 ----- -0.070 RESID 47 (C): -5.840 -0.309 -0.627 -2.958 14.706 -0.096 RESID 48 (G): -2.988 ----- 1.015 1.439 ----- 0.015 RESID 49 (R): 4.162 0.161 -1.359 -1.358 0.262 0.571 RESID 50 (I): -3.656 -0.183 -0.652 0.879 -0.014 -0.677 RESID 51 (W): -1.752 0.346 ----- -0.610 1.300 -0.192 RESID 52 (P): ----- -0.045 0.611 1.383 -0.177 ----- RESID 53 (K): -1.872 -0.104 -1.152 -0.108 1.629 0.225 RESID 54 (D): -0.260 0.030 0.554 -0.002 1.534 -1.406 RESID 55 (K): -1.840 -0.020 1.016 0.431 0.467 0.207 RESID 56 (R): 2.732 -0.066 0.236 0.541 0.299 0.716 RESID 57 (E): 0.256 -0.294 ----- 0.882 -0.703 0.536 RESID 58 (K): -2.624 -0.317 -0.275 0.158 -0.840 -0.175 RESID 59 (V): -2.795 0.023 -0.447 0.477 0.658 -0.031 RESID 60 (D): -5.603 -0.076 0.931 0.016 1.421 -0.616 RESID 61 (R): -2.564 0.184 1.988 1.631 2.763 0.237 RESID 62 (C): -1.888 0.661 3.228 -3.573 11.741 0.151 RESID 63 (Y): -4.026 -0.215 -0.046 1.561 0.801 0.305 RESID 64 (I): 0.136 0.309 1.160 ----- 0.835 0.484 RESID 65 (C): -4.013 0.529 -0.896 -1.522 19.070 0.234 RESID 66 (N): -3.257 0.113 -0.737 0.918 -1.799 0.685 RESID 67 (N): 2.305 -0.090 1.471 0.683 -0.905 -0.696 RESID 68 (E): -0.221 -0.164 -0.873 1.325 0.200 0.726 RESID 69 (K): -0.216 -0.546 -1.207 0.780 -1.477 0.037 RESID 70 (T): -1.283 0.051 0.682 -1.502 0.103 0.369 RESID 71 (L): 3.143 0.024 -0.353 1.039 -0.497 0.153 RESID 72 (C): 1.980 0.690 -0.789 -2.313 19.509 -0.072 RESID 73 (T): -2.286 -0.132 -1.772 0.418 1.178 0.520 RESID 74 (S): 1.806 0.040 -0.313 0.815 0.599 -0.260 RESID 75 (V): 2.576 0.436 -1.128 0.460 1.011 -0.529 DATA CS_STAT_INFO N RMS: 2.865 ppm Count: 69 Average Difference: 0.351 +/- 2.864 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 77 Average Difference: 0.005 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 1.154 ppm Count: 68 Average Difference: 0.130 +/- 1.156 ppm DATA CS_STAT_INFO CA RMS: 1.468 ppm Count: 71 Average Difference: 0.162 +/- 1.469 ppm DATA CS_STAT_INFO CB RMS: 5.230 ppm Count: 71 Average Difference: -1.682 +/- 4.987 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 69 Average Difference: -0.070 +/- 0.514 ppm