For BMRB entry 17628: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.409 4.409 4.446 -0.037 RESID 2 (P): C 176.726 176.726 176.117 0.609 RESID 2 (P): CA 63.021 63.021 63.287 -0.266 RESID 2 (P): CB 32.135 32.135 31.164 0.971 RESID 3 (V): N 120.494 120.494 123.451 -2.957 RESID 3 (V): HA 3.994 3.994 4.230 -0.236 RESID 3 (V): C 175.979 175.979 175.838 0.141 RESID 3 (V): CA 62.467 62.467 60.698 1.769 RESID 3 (V): CB 32.545 32.545 34.843 -2.298 RESID 3 (V): H 8.140 8.140 7.882 0.258 RESID 4 (K): N 126.411 126.411 126.761 -0.350 RESID 4 (K): HA 4.584 4.584 4.300 0.284 RESID 4 (K): C 174.350 174.350 174.946 -0.596 RESID 4 (K): CA 54.055 54.055 55.273 -1.218 RESID 4 (K): CB 32.579 32.579 31.773 0.806 RESID 4 (K): H 8.276 8.276 8.384 -0.108 RESID 5 (P): HA 4.425 4.425 4.319 0.106 RESID 5 (P): C 176.929 176.929 176.561 0.368 RESID 5 (P): CA 63.195 63.195 63.817 -0.622 RESID 5 (P): CB 32.088 32.088 31.459 0.629 RESID 6 (S): N 115.564 115.564 118.161 -2.597 RESID 6 (S): HA 4.379 4.379 4.081 0.298 RESID 6 (S): C 174.458 174.458 174.076 0.382 RESID 6 (S): CA 58.418 58.418 59.895 -1.477 RESID 6 (S): CB 63.981 63.981 61.662 2.319 RESID 6 (S): H 8.283 8.283 9.007 -0.724 RESID 7 (R): N 122.599 122.599 116.247 6.352 RESID 7 (R): HA 4.424 4.424 3.730 0.694 RESID 7 (R): C 176.216 176.216 175.023 1.193 RESID 7 (R): CA 56.083 56.083 58.239 -2.156 RESID 7 (R): CB 31.142 31.142 29.557 1.585 RESID 7 (R): H 8.321 8.321 8.360 -0.039 RESID 8 (G): N 110.092 110.092 105.584 4.508 RESID 8 (G): C 171.536 171.536 171.741 -0.205 RESID 8 (G): CA 44.474 44.474 44.880 -0.406 RESID 8 (G): H 8.248 8.248 7.809 0.439 RESID 9 (P): HA 4.425 4.425 4.384 0.041 RESID 9 (P): C 176.675 176.675 175.715 0.960 RESID 9 (P): CA 63.200 63.200 63.328 -0.128 RESID 9 (P): CB 32.242 32.242 31.055 1.188 RESID 10 (L): N 120.335 120.335 126.509 -6.174 RESID 10 (L): HA 4.515 4.515 4.623 -0.108 RESID 10 (L): C 176.413 176.413 176.944 -0.531 RESID 10 (L): CA 54.400 54.400 54.357 0.043 RESID 10 (L): CB 43.946 43.946 41.976 1.970 RESID 10 (L): H 8.018 8.018 8.033 -0.015 RESID 11 (V): N 120.543 120.543 126.909 -6.366 RESID 11 (V): HA 4.455 4.455 4.348 0.107 RESID 11 (V): C 174.141 174.141 175.918 -1.777 RESID 11 (V): CA 60.268 60.268 61.206 -0.938 RESID 11 (V): CB 35.006 35.006 33.548 1.458 RESID 11 (V): H 9.111 9.111 8.120 0.991 RESID 12 (T): N 120.707 120.707 124.409 -3.702 RESID 12 (T): HA 4.883 4.883 5.087 -0.204 RESID 12 (T): C 173.103 173.103 174.187 -1.084 RESID 12 (T): CA 62.760 62.760 63.156 -0.396 RESID 12 (T): CB 69.037 69.037 69.747 -0.710 RESID 12 (T): H 8.886 8.886 8.611 0.275 RESID 13 (C): N 124.651 124.651 124.460 0.191 RESID 13 (C): HA 4.882 4.882 4.911 -0.029 RESID 13 (C): C 174.463 174.463 174.472 -0.009 RESID 13 (C): CA 52.122 52.122 58.447 -6.325 RESID 13 (C): CB 42.407 42.407 31.740 10.667 RESID 13 (C): H 9.165 9.165 8.876 0.289 RESID 14 (T): N 121.496 121.496 119.179 2.317 RESID 14 (T): HA 4.001 4.001 4.210 -0.209 RESID 14 (T): C 172.453 172.453 174.358 -1.905 RESID 14 (T): CA 66.024 66.024 64.593 1.431 RESID 14 (T): CB 69.319 69.319 68.261 1.058 RESID 14 (T): H 8.931 8.931 8.626 0.305 RESID 15 (C): N 129.296 129.296 128.426 0.870 RESID 15 (C): HA 5.034 5.034 5.502 -0.468 RESID 15 (C): C 174.111 174.111 173.429 0.682 RESID 15 (C): CA 57.007 57.007 57.437 -0.430 RESID 15 (C): CB 37.153 37.153 30.123 7.030 RESID 15 (C): H 8.227 8.227 8.591 -0.364 RESID 16 (E): N 127.625 127.625 124.222 3.403 RESID 16 (E): HA 4.513 4.513 4.609 -0.096 RESID 16 (E): C 173.185 173.185 175.314 -2.129 RESID 16 (E): CA 56.082 56.082 55.928 0.154 RESID 16 (E): CB 32.050 32.050 31.258 0.792 RESID 16 (E): H 9.106 9.106 8.598 0.508 RESID 17 (S): N 123.384 123.384 117.287 6.097 RESID 17 (S): HA 4.503 4.503 4.004 0.499 RESID 17 (S): C 172.946 172.946 171.741 1.205 RESID 17 (S): CA 57.341 57.341 59.766 -2.425 RESID 17 (S): CB 63.379 63.379 61.875 1.504 RESID 17 (S): H 7.770 7.770 8.726 -0.956 RESID 18 (P): HA 4.352 4.352 4.397 -0.045 RESID 18 (P): C 176.600 176.600 176.779 -0.179 RESID 18 (P): CA 64.427 64.427 63.575 0.852 RESID 18 (P): CB 32.007 32.007 32.204 -0.197 RESID 19 (H): N 113.110 113.110 115.280 -2.170 RESID 19 (H): HA 4.678 4.678 4.724 -0.046 RESID 19 (H): C 175.396 175.396 174.581 0.815 RESID 19 (H): CA 55.029 55.029 56.066 -1.037 RESID 19 (H): CB 29.408 29.408 30.553 -1.145 RESID 19 (H): H 7.898 7.898 8.047 -0.149 RESID 20 (C): N 119.283 119.283 116.683 2.600 RESID 20 (C): HA 4.364 4.364 4.681 -0.317 RESID 20 (C): C 174.956 174.956 174.304 0.652 RESID 20 (C): CA 57.764 57.764 57.753 0.011 RESID 20 (C): CB 42.002 42.002 30.840 11.162 RESID 20 (C): H 7.305 7.305 7.719 -0.414 RESID 21 (K): N 124.199 124.199 123.210 0.989 RESID 21 (K): HA 4.403 4.403 4.321 0.082 RESID 21 (K): C 175.650 175.650 176.474 -0.824 RESID 21 (K): CA 56.112 56.112 55.379 0.733 RESID 21 (K): CB 32.166 32.166 30.791 1.375 RESID 21 (K): H 8.851 8.851 8.740 0.111 RESID 22 (G): N 108.943 108.943 108.436 0.507 RESID 22 (G): C 171.467 171.467 172.819 -1.352 RESID 22 (G): CA 44.437 44.437 45.689 -1.252 RESID 22 (G): H 7.768 7.768 7.528 0.240 RESID 23 (P): HA 4.814 4.814 4.672 0.142 RESID 23 (P): C 177.578 177.578 175.812 1.766 RESID 23 (P): CA 64.210 64.210 64.288 -0.078 RESID 23 (P): CB 32.385 32.385 32.432 -0.047 RESID 24 (T): N 108.931 108.931 109.313 -0.382 RESID 24 (T): HA 5.358 5.358 4.951 0.407 RESID 24 (T): C 173.043 173.043 173.627 -0.584 RESID 24 (T): CA 59.041 59.041 60.175 -1.134 RESID 24 (T): CB 73.255 73.255 71.754 1.501 RESID 24 (T): H 7.599 7.599 8.024 -0.425 RESID 25 (C): N 115.152 115.152 119.604 -4.452 RESID 25 (C): HA 4.866 4.866 4.710 0.156 RESID 25 (C): C 171.952 171.952 173.302 -1.350 RESID 25 (C): CA 53.487 53.487 58.915 -5.428 RESID 25 (C): CB 46.385 46.385 30.842 15.543 RESID 25 (C): H 8.872 8.872 8.565 0.307 RESID 26 (R): N 119.551 119.551 127.776 -8.225 RESID 26 (R): HA 5.577 5.577 4.465 1.112 RESID 26 (R): C 176.621 176.621 175.877 0.744 RESID 26 (R): CA 54.125 54.125 56.505 -2.380 RESID 26 (R): CB 32.588 32.588 31.273 1.315 RESID 26 (R): H 8.481 8.481 8.725 -0.244 RESID 27 (G): N 111.192 111.192 110.812 0.380 RESID 27 (G): C 170.250 170.250 172.744 -2.494 RESID 27 (G): CA 45.133 45.133 45.271 -0.138 RESID 27 (G): H 8.866 8.866 8.100 0.766 RESID 28 (A): N 123.763 123.763 122.685 1.078 RESID 28 (A): HA 4.413 4.413 4.281 0.132 RESID 28 (A): C 177.525 177.525 176.236 1.289 RESID 28 (A): CA 54.717 54.717 53.364 1.353 RESID 28 (A): CB 19.214 19.214 19.475 -0.261 RESID 28 (A): H 7.732 7.732 8.564 -0.832 RESID 29 (W): N 112.576 112.576 113.797 -1.221 RESID 29 (W): HA 4.640 4.640 4.715 -0.075 RESID 29 (W): C 172.901 172.901 173.584 -0.683 RESID 29 (W): CA 57.762 57.762 54.068 3.695 RESID 29 (W): CB 29.606 29.606 29.531 0.075 RESID 29 (W): H 7.830 7.830 7.008 0.822 RESID 30 (C): N 116.421 116.421 121.422 -5.001 RESID 30 (C): HA 5.894 5.894 5.540 0.354 RESID 30 (C): C 176.719 176.719 175.028 1.691 RESID 30 (C): CA 51.697 51.697 58.786 -7.089 RESID 30 (C): CB 38.255 38.255 26.807 11.448 RESID 30 (C): H 9.319 9.319 9.096 0.223 RESID 31 (T): N 110.073 110.073 118.064 -7.991 RESID 31 (T): HA 5.917 5.917 5.728 0.189 RESID 31 (T): C 177.249 177.249 174.395 2.854 RESID 31 (T): CA 59.845 59.845 59.939 -0.094 RESID 31 (T): CB 72.586 72.586 70.570 2.016 RESID 31 (T): H 8.936 8.936 9.346 -0.410 RESID 32 (V): N 122.685 122.685 119.864 2.821 RESID 32 (V): HA 4.762 4.762 5.228 -0.466 RESID 32 (V): C 173.813 173.813 174.440 -0.627 RESID 32 (V): CA 63.719 63.719 59.235 4.484 RESID 32 (V): CB 34.872 34.872 34.448 0.424 RESID 32 (V): H 8.841 8.841 9.073 -0.232 RESID 33 (V): N 124.915 124.915 118.816 6.099 RESID 33 (V): HA 4.787 4.787 5.158 -0.371 RESID 33 (V): C 174.014 174.014 174.383 -0.369 RESID 33 (V): CA 60.462 60.462 60.472 -0.010 RESID 33 (V): CB 35.688 35.688 34.283 1.405 RESID 33 (V): H 9.047 9.047 8.395 0.652 RESID 34 (L): N 127.771 127.771 128.761 -0.990 RESID 34 (L): HA 4.889 4.889 5.052 -0.163 RESID 34 (L): C 175.433 175.433 176.467 -1.034 RESID 34 (L): CA 54.015 54.015 53.238 0.777 RESID 34 (L): CB 44.427 44.427 44.276 0.151 RESID 34 (L): H 8.450 8.450 7.982 0.468 RESID 35 (V): N 125.904 125.904 128.897 -2.993 RESID 35 (V): HA 4.376 4.376 4.013 0.363 RESID 35 (V): C 175.098 175.098 174.956 0.142 RESID 35 (V): CA 61.301 61.301 61.860 -0.559 RESID 35 (V): CB 34.190 34.190 31.203 2.987 RESID 35 (V): H 8.868 8.868 8.678 0.190 RESID 36 (R): N 127.282 127.282 128.286 -1.004 RESID 36 (R): HA 4.516 4.516 4.169 0.347 RESID 36 (R): C 175.068 175.068 176.415 -1.347 RESID 36 (R): CA 55.524 55.524 56.561 -1.037 RESID 36 (R): CB 31.603 31.603 31.044 0.559 RESID 36 (R): H 8.665 8.665 7.932 0.733 RESID 37 (E): N 124.628 124.628 127.815 -3.187 RESID 37 (E): HA 4.398 4.398 4.103 0.295 RESID 37 (E): C 175.762 175.762 176.616 -0.854 RESID 37 (E): CA 55.477 55.477 59.376 -3.899 RESID 37 (E): CB 31.724 31.724 29.956 1.768 RESID 37 (E): H 8.458 8.458 8.804 -0.346 RESID 38 (E): N 123.236 123.236 118.300 4.936 RESID 38 (E): HA 4.028 4.028 3.926 0.102 RESID 38 (E): C 177.354 177.354 176.699 0.655 RESID 38 (E): CA 57.924 57.924 56.954 0.970 RESID 38 (E): CB 29.270 29.270 27.604 1.667 RESID 38 (E): H 8.628 8.628 8.590 0.038 RESID 39 (G): N 111.764 111.764 108.437 3.327 RESID 39 (G): C 173.954 173.954 174.710 -0.756 RESID 39 (G): CA 45.592 45.592 45.545 0.047 RESID 39 (G): H 8.670 8.670 8.541 0.129 RESID 40 (R): N 118.313 118.313 122.572 -4.259 RESID 40 (R): HA 4.589 4.589 4.398 0.191 RESID 40 (R): C 175.874 175.874 175.298 0.576 RESID 40 (R): CA 54.585 54.585 56.990 -2.405 RESID 40 (R): CB 32.502 32.502 31.909 0.593 RESID 40 (R): H 7.905 7.905 7.873 0.032 RESID 41 (H): N 120.013 120.013 115.191 4.822 RESID 41 (H): HA 4.855 4.855 4.723 0.132 RESID 41 (H): C 173.290 173.290 172.499 0.791 RESID 41 (H): CA 54.206 54.206 55.168 -0.962 RESID 41 (H): CB 28.189 28.189 31.956 -3.767 RESID 41 (H): H 8.512 8.512 8.095 0.417 RESID 42 (P): HA 4.640 4.640 4.757 -0.117 RESID 42 (P): C 175.777 175.777 175.679 0.098 RESID 42 (P): CA 63.520 63.520 62.427 1.093 RESID 42 (P): CB 32.493 32.493 31.726 0.767 RESID 43 (Q): N 120.474 120.474 124.776 -4.302 RESID 43 (Q): HA 4.597 4.597 4.525 0.072 RESID 43 (Q): C 173.963 173.963 175.011 -1.048 RESID 43 (Q): CA 54.484 54.484 54.507 -0.023 RESID 43 (Q): CB 32.563 32.563 30.842 1.721 RESID 43 (Q): H 8.524 8.524 7.924 0.600 RESID 44 (E): N 122.323 122.323 125.360 -3.037 RESID 44 (E): HA 5.087 5.087 4.389 0.698 RESID 44 (E): C 175.650 175.650 175.739 -0.089 RESID 44 (E): CA 55.435 55.435 55.266 0.169 RESID 44 (E): CB 31.538 31.538 28.488 3.050 RESID 44 (E): H 8.751 8.751 8.965 -0.214 RESID 45 (H): N 122.818 122.818 125.125 -2.307 RESID 45 (H): HA 5.389 5.389 5.330 0.059 RESID 45 (H): C 174.918 174.918 174.614 0.304 RESID 45 (H): CA 53.158 53.158 54.624 -1.466 RESID 45 (H): CB 33.390 33.390 31.248 2.142 RESID 45 (H): H 9.202 9.202 8.121 1.081 RESID 46 (R): N 122.260 122.260 121.863 0.397 RESID 46 (R): HA 5.217 5.217 5.370 -0.153 RESID 46 (R): C 176.255 176.255 175.600 0.655 RESID 46 (R): CA 54.844 54.844 54.453 0.391 RESID 46 (R): CB 32.393 32.393 34.390 -1.997 RESID 46 (R): H 8.847 8.847 8.689 0.158 RESID 47 (G): N 114.135 114.135 108.119 6.016 RESID 47 (G): C 171.175 171.175 172.220 -1.045 RESID 47 (G): CA 47.672 47.672 45.668 2.004 RESID 47 (G): H 8.210 8.210 8.824 -0.614 RESID 48 (C): N 118.698 118.698 121.697 -2.999 RESID 48 (C): HA 5.192 5.192 5.491 -0.299 RESID 48 (C): C 173.522 173.522 176.380 -2.858 RESID 48 (C): CA 58.600 58.600 56.580 2.020 RESID 48 (C): CB 44.933 44.933 27.671 17.262 RESID 48 (C): H 8.322 8.322 8.564 -0.242 RESID 49 (G): N 112.213 112.213 112.586 -0.373 RESID 49 (G): C 170.413 170.413 174.461 -4.048 RESID 49 (G): CA 43.104 43.104 46.017 -2.913 RESID 49 (G): H 8.679 8.679 9.137 -0.458 RESID 50 (N): N 115.420 115.420 116.014 -0.594 RESID 50 (N): HA 4.028 4.028 4.275 -0.247 RESID 50 (N): C 173.574 173.574 174.541 -0.967 RESID 50 (N): CA 54.381 54.381 55.840 -1.459 RESID 50 (N): CB 42.721 42.721 37.294 5.427 RESID 50 (N): H 8.103 8.103 8.165 -0.062 RESID 51 (L): HA 4.655 4.655 4.307 0.348 RESID 51 (L): C 176.323 176.323 175.928 0.395 RESID 51 (L): CA 54.399 54.399 53.903 0.496 RESID 51 (L): CB 45.606 45.606 43.376 2.230 RESID 52 (H): N 115.835 115.835 120.155 -4.320 RESID 52 (H): HA 4.987 4.987 4.769 0.218 RESID 52 (H): C 176.442 176.442 175.274 1.168 RESID 52 (H): CA 55.983 55.983 56.575 -0.592 RESID 52 (H): CB 26.270 26.270 29.721 -3.451 RESID 52 (H): H 8.904 8.904 8.256 0.648 RESID 53 (R): N 124.169 124.169 126.258 -2.089 RESID 53 (R): HA 3.320 3.320 4.643 -1.323 RESID 53 (R): C 177.862 177.862 177.564 0.298 RESID 53 (R): CA 57.358 57.358 56.894 0.464 RESID 53 (R): CB 29.654 29.654 30.904 -1.250 RESID 53 (R): H 8.876 8.876 8.677 0.199 RESID 54 (E): N 118.465 118.465 119.753 -1.288 RESID 54 (E): HA 4.033 4.033 4.118 -0.085 RESID 54 (E): C 177.704 177.704 177.160 0.544 RESID 54 (E): CA 58.743 58.743 59.293 -0.550 RESID 54 (E): CB 26.944 26.944 28.584 -1.640 RESID 54 (E): H 9.759 9.759 8.825 0.934 RESID 55 (L): N 120.238 120.238 116.287 3.951 RESID 55 (L): HA 4.056 4.056 4.351 -0.295 RESID 55 (L): C 177.601 177.601 176.344 1.257 RESID 55 (L): CA 55.882 55.882 55.152 0.730 RESID 55 (L): CB 41.225 41.225 41.735 -0.510 RESID 55 (L): H 7.351 7.351 7.840 -0.489 RESID 56 (C): N 115.234 115.234 118.808 -3.574 RESID 56 (C): HA 4.261 4.261 4.793 -0.532 RESID 56 (C): C 175.060 175.060 173.299 1.761 RESID 56 (C): CA 55.883 55.883 57.500 -1.617 RESID 56 (C): CB 38.516 38.516 26.165 12.351 RESID 56 (C): H 7.640 7.640 8.027 -0.387 RESID 57 (R): N 119.272 119.272 118.939 0.333 RESID 57 (R): HA 4.484 4.484 4.427 0.057 RESID 57 (R): C 176.114 176.114 175.297 0.817 RESID 57 (R): CA 55.323 55.323 56.192 -0.869 RESID 57 (R): CB 31.650 31.650 31.771 -0.121 RESID 57 (R): H 7.626 7.626 7.723 -0.097 RESID 58 (G): N 108.813 108.813 110.351 -1.538 RESID 58 (G): C 173.663 173.663 173.171 0.492 RESID 58 (G): CA 45.357 45.357 44.126 1.232 RESID 58 (G): H 8.139 8.139 8.036 0.103 RESID 59 (R): N 121.042 121.042 121.646 -0.604 RESID 59 (R): HA 4.756 4.756 4.642 0.114 RESID 59 (R): C 174.784 174.784 174.647 0.137 RESID 59 (R): CA 53.834 53.834 53.173 0.661 RESID 59 (R): CB 30.716 30.716 29.720 0.996 RESID 59 (R): H 8.216 8.216 8.124 0.092 RESID 60 (P): HA 4.474 4.474 4.292 0.182 RESID 60 (P): C 176.726 176.726 175.596 1.130 RESID 60 (P): CA 63.849 63.849 64.118 -0.269 RESID 60 (P): CB 31.909 31.909 30.849 1.060 RESID 61 (T): N 110.945 110.945 115.686 -4.741 RESID 61 (T): HA 4.426 4.426 4.171 0.255 RESID 61 (T): C 174.238 174.238 174.817 -0.579 RESID 61 (T): CA 61.219 61.219 62.380 -1.161 RESID 61 (T): CB 70.449 70.449 70.512 -0.063 RESID 61 (T): H 7.940 7.940 8.186 -0.246 RESID 62 (E): N 119.936 119.936 120.273 -0.337 RESID 62 (E): HA 4.170 4.170 3.894 0.276 RESID 62 (E): C 175.889 175.889 176.824 -0.935 RESID 62 (E): CA 57.090 57.090 59.255 -2.165 RESID 62 (E): CB 30.109 30.109 28.300 1.809 RESID 62 (E): H 8.342 8.342 7.977 0.365 RESID 63 (F): N 117.934 117.934 117.470 0.464 RESID 63 (F): HA 4.599 4.599 4.737 -0.138 RESID 63 (F): C 175.367 175.367 174.834 0.533 RESID 63 (F): CA 58.150 58.150 57.060 1.090 RESID 63 (F): CB 39.511 39.511 38.842 0.669 RESID 63 (F): H 8.137 8.137 7.422 0.715 RESID 64 (V): N 120.294 120.294 123.114 -2.820 RESID 64 (V): HA 4.383 4.383 4.295 0.088 RESID 64 (V): C 174.649 174.649 174.870 -0.221 RESID 64 (V): CA 62.287 62.287 59.847 2.440 RESID 64 (V): CB 33.405 33.405 34.202 -0.797 RESID 64 (V): H 7.792 7.792 7.033 0.759 RESID 65 (N): N 121.166 121.166 128.694 -7.528 RESID 65 (N): HA 4.897 4.897 4.822 0.075 RESID 65 (N): C 173.716 173.716 174.311 -0.595 RESID 65 (N): CA 52.908 52.908 51.735 1.173 RESID 65 (N): CB 40.357 40.357 37.351 3.006 RESID 65 (N): H 8.455 8.455 8.650 -0.195 RESID 66 (H): N 121.303 121.303 121.858 -0.555 RESID 66 (H): HA 5.051 5.051 5.330 -0.279 RESID 66 (H): C 172.730 172.730 173.951 -1.221 RESID 66 (H): CA 55.764 55.764 53.660 2.103 RESID 66 (H): CB 31.856 31.856 28.286 3.570 RESID 66 (H): H 8.128 8.128 7.927 0.201 RESID 67 (Y): N 125.626 125.626 126.569 -0.943 RESID 67 (Y): HA 4.937 4.937 4.654 0.283 RESID 67 (Y): C 174.178 174.178 173.398 0.780 RESID 67 (Y): CA 57.181 57.181 57.910 -0.729 RESID 67 (Y): CB 42.147 42.147 41.223 0.924 RESID 67 (Y): H 9.065 9.065 8.585 0.480 RESID 68 (C): N 123.801 123.801 121.096 2.705 RESID 68 (C): HA 5.799 5.799 5.511 0.288 RESID 68 (C): C 171.347 171.347 173.216 -1.869 RESID 68 (C): CA 51.895 51.895 54.695 -2.800 RESID 68 (C): CB 45.198 45.198 29.224 15.974 RESID 68 (C): H 7.902 7.902 7.420 0.482 RESID 69 (C): N 115.715 115.715 119.132 -3.417 RESID 69 (C): HA 4.782 4.782 4.536 0.246 RESID 69 (C): C 173.552 173.552 173.439 0.113 RESID 69 (C): CA 54.996 54.996 57.230 -2.234 RESID 69 (C): CB 44.900 44.900 30.575 14.325 RESID 69 (C): H 8.843 8.843 8.886 -0.043 RESID 70 (D): N 120.487 120.487 119.841 0.646 RESID 70 (D): HA 5.164 5.164 4.715 0.449 RESID 70 (D): C 174.507 174.507 174.941 -0.434 RESID 70 (D): CA 54.827 54.827 53.822 1.005 RESID 70 (D): CB 42.481 42.481 40.112 2.369 RESID 70 (D): H 8.531 8.531 8.485 0.046 RESID 71 (S): N 113.179 113.179 115.779 -2.600 RESID 71 (S): HA 4.896 4.896 4.637 0.259 RESID 71 (S): C 173.387 173.387 173.690 -0.303 RESID 71 (S): CA 57.709 57.709 57.383 0.326 RESID 71 (S): CB 66.587 66.587 66.003 0.584 RESID 71 (S): H 7.641 7.641 7.353 0.288 RESID 72 (H): N 119.348 119.348 121.541 -2.193 RESID 72 (H): HA 4.538 4.538 4.495 0.043 RESID 72 (H): C 176.173 176.173 176.187 -0.014 RESID 72 (H): CA 58.734 58.734 56.449 2.285 RESID 72 (H): CB 31.776 31.776 29.614 2.162 RESID 72 (H): H 8.308 8.308 8.603 -0.295 RESID 73 (L): N 123.124 123.124 118.808 4.316 RESID 73 (L): HA 3.768 3.768 4.015 -0.247 RESID 73 (L): C 178.572 178.572 176.973 1.599 RESID 73 (L): CA 56.602 56.602 55.381 1.221 RESID 73 (L): CB 40.002 40.002 39.380 0.622 RESID 73 (L): H 9.769 9.769 9.260 0.509 RESID 74 (C): N 116.789 116.789 119.264 -2.475 RESID 74 (C): HA 4.422 4.422 4.338 0.084 RESID 74 (C): C 174.644 174.644 176.084 -1.440 RESID 74 (C): CA 58.560 58.560 60.416 -1.856 RESID 74 (C): CB 44.268 44.268 27.011 17.257 RESID 74 (C): H 8.488 8.488 8.139 0.349 RESID 75 (N): N 118.193 118.193 118.320 -0.127 RESID 75 (N): HA 4.418 4.418 4.697 -0.279 RESID 75 (N): C 175.216 175.216 175.488 -0.272 RESID 75 (N): CA 52.578 52.578 53.880 -1.302 RESID 75 (N): CB 37.613 37.613 38.183 -0.570 RESID 75 (N): H 8.432 8.432 8.241 0.191 RESID 76 (H): N 120.329 120.329 120.502 -0.173 RESID 76 (H): HA 4.167 4.167 4.394 -0.227 RESID 76 (H): C 174.631 174.631 174.246 0.385 RESID 76 (H): CA 59.328 59.328 59.120 0.208 RESID 76 (H): CB 29.708 29.708 30.614 -0.906 RESID 76 (H): H 7.768 7.768 7.588 0.180 RESID 77 (N): N 115.167 115.167 116.461 -1.294 RESID 77 (N): HA 4.558 4.558 4.782 -0.224 RESID 77 (N): C 174.522 174.522 173.600 0.922 RESID 77 (N): CA 52.864 52.864 52.222 0.642 RESID 77 (N): CB 38.719 38.719 39.234 -0.515 RESID 77 (N): H 8.457 8.457 7.766 0.691 RESID 78 (V): N 119.202 119.202 120.803 -1.601 RESID 78 (V): HA 3.843 3.843 4.335 -0.492 RESID 78 (V): C 174.709 174.709 174.343 0.366 RESID 78 (V): CA 62.643 62.643 59.851 2.792 RESID 78 (V): CB 33.309 33.309 35.259 -1.950 RESID 78 (V): H 6.691 6.691 7.964 -1.273 RESID 79 (S): HA 4.846 4.846 4.605 0.241 RESID 79 (S): C 174.082 174.082 173.725 0.357 RESID 79 (S): CA 56.222 56.222 57.789 -1.567 RESID 79 (S): CB 64.855 64.855 63.562 1.293 RESID 80 (L): N 126.815 126.815 128.486 -1.671 RESID 80 (L): HA 4.360 4.360 4.521 -0.161 RESID 80 (L): C 176.897 176.897 175.428 1.469 RESID 80 (L): CA 54.300 54.300 54.559 -0.259 RESID 80 (L): CB 42.671 42.671 41.979 0.692 RESID 80 (L): H 9.623 9.623 8.753 0.870 RESID 81 (V): N 117.921 117.921 121.555 -3.634 RESID 81 (V): HA 3.944 3.944 4.178 -0.234 RESID 81 (V): C 175.889 175.889 174.864 1.025 RESID 81 (V): CA 62.536 62.536 61.553 0.983 RESID 81 (V): CB 32.869 32.869 33.941 -1.072 RESID 81 (V): H 7.824 7.824 7.874 -0.050 RESID 82 (L): N 124.533 124.533 122.648 1.885 RESID 82 (L): HA 4.291 4.291 4.042 0.249 RESID 82 (L): C 177.197 177.197 175.484 1.713 RESID 82 (L): CA 55.131 55.131 57.181 -2.050 RESID 82 (L): CB 42.291 42.291 40.606 1.685 RESID 82 (L): H 8.059 8.059 8.290 -0.231 RESID 83 (E): N 120.926 120.926 123.487 -2.561 RESID 83 (E): HA 4.182 4.182 4.386 -0.204 RESID 83 (E): C 175.897 175.897 174.431 1.466 RESID 83 (E): CA 56.515 56.515 56.850 -0.335 RESID 83 (E): CB 30.167 30.167 31.081 -0.914 RESID 83 (E): H 8.047 8.047 8.489 -0.442 RESID 84 (A): N 124.350 124.350 120.144 4.206 RESID 84 (A): HA 4.304 4.304 4.864 -0.560 RESID 84 (A): C 177.704 177.704 175.749 1.955 RESID 84 (A): CA 52.535 52.535 51.796 0.739 RESID 84 (A): CB 19.334 19.334 20.924 -1.590 RESID 84 (A): H 8.162 8.162 7.536 0.626 RESID 85 (T): N 112.934 112.934 113.583 -0.649 RESID 85 (T): HA 4.264 4.264 4.213 0.051 RESID 85 (T): C 174.231 174.231 174.542 -0.311 RESID 85 (T): CA 61.831 61.831 61.510 0.321 RESID 85 (T): CB 69.955 69.955 67.852 2.103 RESID 85 (T): H 7.981 7.981 8.428 -0.447 RESID 86 (Q): N 123.516 123.516 123.172 0.344 RESID 86 (Q): HA 4.610 4.610 4.524 0.086 RESID 86 (Q): C 173.352 173.352 174.300 -0.948 RESID 86 (Q): CA 53.606 53.606 53.550 0.056 RESID 86 (Q): CB 29.094 29.094 27.837 1.257 RESID 86 (Q): H 8.217 8.217 8.098 0.119 RESID 88 (P): HA 4.413 4.413 4.695 -0.282 RESID 88 (P): C 176.930 176.930 176.729 0.201 RESID 88 (P): CA 63.105 63.105 61.376 1.729 RESID 88 (P): CB 32.160 32.160 34.175 -2.015 RESID 89 (S): N 116.298 116.298 115.634 0.664 RESID 89 (S): HA 4.419 4.419 4.327 0.093 RESID 89 (S): C 174.469 174.469 175.102 -0.633 RESID 89 (S): CA 58.378 58.378 58.965 -0.587 RESID 89 (S): CB 63.995 63.995 63.755 0.239 RESID 89 (S): H 8.358 8.358 8.547 -0.189 RESID 90 (E): N 122.340 122.340 122.590 -0.250 RESID 90 (E): HA 4.647 4.647 4.471 0.176 RESID 90 (E): C 175.971 175.971 174.786 1.185 RESID 90 (E): CA 56.350 56.350 54.925 1.425 RESID 90 (E): CB 30.349 30.349 30.105 0.244 RESID 90 (E): H 8.338 8.338 8.252 0.086 RESID 91 (Q): N 122.043 122.043 128.041 -5.998 RESID 91 (Q): HA 4.603 4.603 4.664 -0.061 RESID 91 (Q): C 173.879 173.879 174.822 -0.943 RESID 91 (Q): CA 53.624 53.624 53.381 0.243 RESID 91 (Q): CB 29.090 29.090 28.922 0.168 RESID 91 (Q): H 8.317 8.317 8.707 -0.390 RESID 92 (P): HA 4.417 4.417 4.574 -0.157 RESID 92 (P): C 177.488 177.488 176.213 1.275 RESID 92 (P): CA 63.383 63.383 62.376 1.007 RESID 92 (P): CB 32.153 32.153 32.396 -0.243 RESID 93 (G): N 109.201 109.201 107.238 1.963 RESID 93 (G): C 174.619 174.619 172.725 1.894 RESID 93 (G): CA 45.343 45.343 44.983 0.359 RESID 93 (G): H 8.480 8.480 7.499 0.981 RESID 94 (T): N 112.828 112.828 114.265 -1.437 RESID 94 (T): HA 4.356 4.356 4.150 0.206 RESID 94 (T): C 174.510 174.510 173.977 0.533 RESID 94 (T): CA 61.816 61.816 62.275 -0.459 RESID 94 (T): CB 69.913 69.913 68.582 1.331 RESID 94 (T): H 8.044 8.044 8.200 -0.156 RESID 95 (D): N 122.173 122.173 126.431 -4.258 RESID 95 (D): HA 4.606 4.606 4.344 0.262 RESID 95 (D): C 176.584 176.584 175.252 1.332 RESID 95 (D): CA 54.631 54.631 55.465 -0.834 RESID 95 (D): CB 41.067 41.067 41.450 -0.383 RESID 95 (D): H 8.413 8.413 8.144 0.269 RESID 96 (G): N 109.220 109.220 109.509 -0.289 RESID 96 (G): C 173.454 173.454 172.772 0.682 RESID 96 (G): CA 45.665 45.665 45.024 0.641 RESID 96 (G): H 8.290 8.290 8.019 0.271 N HA C CA CB H RESID 3 (V): -2.957 -0.236 0.141 1.769 -2.298 0.258 RESID 4 (K): -0.350 0.284 -0.596 -1.218 0.806 -0.108 RESID 5 (P): ----- 0.106 0.368 -0.622 0.629 ----- RESID 6 (S): -2.597 0.298 0.382 -1.477 2.319 -0.724 RESID 7 (R): 6.352 0.694 1.193 -2.156 1.585 -0.039 RESID 8 (G): 4.508 ----- -0.205 -0.406 ----- 0.439 RESID 9 (P): ----- 0.041 0.960 -0.128 1.188 ----- RESID 10 (L): -6.174 -0.108 -0.531 0.043 1.970 -0.015 RESID 11 (V): -6.366 0.107 -1.777 -0.938 1.458 0.991 RESID 12 (T): -3.702 -0.204 -1.084 -0.396 -0.710 0.275 RESID 13 (C): 0.191 -0.029 -0.009 -6.325 10.667 0.289 RESID 14 (T): 2.317 -0.209 -1.905 1.431 1.058 0.305 RESID 15 (C): 0.870 -0.468 0.682 -0.430 7.030 -0.364 RESID 16 (E): 3.403 -0.096 -2.129 0.154 0.792 0.508 RESID 17 (S): 6.097 0.499 1.205 -2.425 1.504 -0.956 RESID 18 (P): ----- -0.045 -0.179 0.852 -0.197 ----- RESID 19 (H): -2.170 -0.046 0.815 -1.037 -1.145 -0.149 RESID 20 (C): 2.600 -0.317 0.652 0.011 11.162 -0.414 RESID 21 (K): 0.989 0.082 -0.824 0.733 1.375 0.111 RESID 22 (G): 0.507 ----- -1.352 -1.252 ----- 0.240 RESID 23 (P): ----- 0.142 1.766 -0.078 -0.047 ----- RESID 24 (T): -0.382 0.407 -0.584 -1.134 1.501 -0.425 RESID 25 (C): -4.452 0.156 -1.350 -5.428 15.543 0.307 RESID 26 (R): -8.225 1.112 0.744 -2.380 1.315 -0.244 RESID 27 (G): 0.380 ----- -2.494 -0.138 ----- 0.766 RESID 28 (A): 1.078 0.132 1.289 1.353 -0.261 -0.832 RESID 29 (W): -1.221 -0.075 -0.683 3.695 0.075 0.822 RESID 30 (C): -5.001 0.354 1.691 -7.089 11.448 0.223 RESID 31 (T): -7.991 0.189 2.854 -0.094 2.016 -0.410 RESID 32 (V): 2.821 -0.466 -0.627 4.484 0.424 -0.232 RESID 33 (V): 6.099 -0.371 -0.369 -0.010 1.405 0.652 RESID 34 (L): -0.990 -0.163 -1.034 0.777 0.151 0.468 RESID 35 (V): -2.993 0.363 0.142 -0.559 2.987 0.190 RESID 36 (R): -1.004 0.347 -1.347 -1.037 0.559 0.733 RESID 37 (E): -3.187 0.295 -0.854 -3.899 1.768 -0.346 RESID 38 (E): 4.936 0.102 0.655 0.970 1.667 0.038 RESID 39 (G): 3.327 ----- -0.756 0.047 ----- 0.129 RESID 40 (R): -4.259 0.191 0.576 -2.405 0.593 0.032 RESID 41 (H): 4.822 0.132 0.791 -0.962 -3.767 0.417 RESID 42 (P): ----- -0.117 0.098 1.093 0.767 ----- RESID 43 (Q): -4.302 0.072 -1.048 -0.023 1.721 0.600 RESID 44 (E): -3.037 0.698 -0.089 0.169 3.050 -0.214 RESID 45 (H): -2.307 0.059 0.304 -1.466 2.142 1.081 RESID 46 (R): 0.397 -0.153 0.655 0.391 -1.997 0.158 RESID 47 (G): 6.016 ----- -1.045 2.004 ----- -0.614 RESID 48 (C): -2.999 -0.299 -2.858 2.020 17.262 -0.242 RESID 49 (G): -0.373 ----- -4.048 -2.913 ----- -0.458 RESID 50 (N): -0.594 -0.247 -0.967 -1.459 5.427 -0.062 RESID 51 (L): ----- 0.348 0.395 0.496 2.230 ----- RESID 52 (H): -4.320 0.218 1.168 -0.592 -3.451 0.648 RESID 53 (R): -2.089 -1.323 0.298 0.464 -1.250 0.199 RESID 54 (E): -1.288 -0.085 0.544 -0.550 -1.640 0.934 RESID 55 (L): 3.951 -0.295 1.257 0.730 -0.510 -0.489 RESID 56 (C): -3.574 -0.532 1.761 -1.617 12.351 -0.387 RESID 57 (R): 0.333 0.057 0.817 -0.869 -0.121 -0.097 RESID 58 (G): -1.538 ----- 0.492 1.232 ----- 0.103 RESID 59 (R): -0.604 0.114 0.137 0.661 0.996 0.092 RESID 60 (P): ----- 0.182 1.130 -0.269 1.060 ----- RESID 61 (T): -4.741 0.255 -0.579 -1.161 -0.063 -0.246 RESID 62 (E): -0.337 0.276 -0.935 -2.165 1.809 0.365 RESID 63 (F): 0.464 -0.138 0.533 1.090 0.669 0.715 RESID 64 (V): -2.820 0.088 -0.221 2.440 -0.797 0.759 RESID 65 (N): -7.528 0.075 -0.595 1.173 3.006 -0.195 RESID 66 (H): -0.555 -0.279 -1.221 2.103 3.570 0.201 RESID 67 (Y): -0.943 0.283 0.780 -0.729 0.924 0.480 RESID 68 (C): 2.705 0.288 -1.869 -2.800 15.974 0.482 RESID 69 (C): -3.417 0.246 0.113 -2.234 14.325 -0.043 RESID 70 (D): 0.646 0.449 -0.434 1.005 2.369 0.046 RESID 71 (S): -2.600 0.259 -0.303 0.326 0.584 0.288 RESID 72 (H): -2.193 0.043 -0.014 2.285 2.162 -0.295 RESID 73 (L): 4.316 -0.247 1.599 1.221 0.622 0.509 RESID 74 (C): -2.475 0.084 -1.440 -1.856 17.257 0.349 RESID 75 (N): -0.127 -0.279 -0.272 -1.302 -0.570 0.191 RESID 76 (H): -0.173 -0.227 0.385 0.208 -0.906 0.180 RESID 77 (N): -1.294 -0.224 0.922 0.642 -0.515 0.691 RESID 78 (V): -1.601 -0.492 0.366 2.792 -1.950 -1.273 RESID 79 (S): ----- 0.241 0.357 -1.567 1.293 ----- RESID 80 (L): -1.671 -0.161 1.469 -0.259 0.692 0.870 RESID 81 (V): -3.634 -0.234 1.025 0.983 -1.072 -0.050 RESID 82 (L): 1.885 0.249 1.713 -2.050 1.685 -0.231 RESID 83 (E): -2.561 -0.204 1.466 -0.335 -0.914 -0.442 RESID 84 (A): 4.206 -0.560 1.955 0.739 -1.590 0.626 RESID 85 (T): -0.649 0.051 -0.311 0.321 2.103 -0.447 RESID 86 (Q): 0.344 0.086 -0.948 0.056 1.257 0.119 RESID 88 (P): ----- -0.282 0.201 1.729 -2.015 ----- RESID 89 (S): 0.664 0.093 -0.633 -0.587 0.239 -0.189 RESID 90 (E): -0.250 0.176 1.185 1.425 0.244 0.086 RESID 91 (Q): -5.998 -0.061 -0.943 0.243 0.168 -0.390 RESID 92 (P): ----- -0.157 1.275 1.007 -0.243 ----- RESID 93 (G): 1.963 ----- 1.894 0.359 ----- 0.981 RESID 94 (T): -1.437 0.206 0.533 -0.459 1.331 -0.156 RESID 95 (D): -4.258 0.262 1.332 -0.834 -0.383 0.269 RESID 96 (G): -0.289 ----- 0.682 0.641 ----- 0.271 DATA CS_STAT_INFO N RMS: 3.378 ppm Count: 83 Average Difference: 0.764 +/- 3.310 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 103 Average Difference: -0.030 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.164 ppm Count: 94 Average Difference: -0.052 +/- 1.169 ppm DATA CS_STAT_INFO CA RMS: 1.820 ppm Count: 94 Average Difference: 0.256 +/- 1.812 ppm DATA CS_STAT_INFO CB RMS: 4.945 ppm Count: 85 Average Difference: -2.080 +/- 4.513 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 83 Average Difference: -0.105 +/- 0.472 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.409 4.409 4.470 -0.061 RESID 2 (P): C 176.726 176.726 177.045 -0.319 RESID 2 (P): CA 63.021 63.021 62.956 0.065 RESID 2 (P): CB 32.135 32.135 31.389 0.746 RESID 3 (V): N 120.494 120.494 117.912 2.582 RESID 3 (V): HA 3.994 3.994 4.151 -0.157 RESID 3 (V): C 175.979 175.979 175.157 0.822 RESID 3 (V): CA 62.467 62.467 61.167 1.300 RESID 3 (V): CB 32.545 32.545 31.250 1.295 RESID 3 (V): H 8.140 8.140 7.927 0.213 RESID 4 (K): N 126.411 126.411 118.387 8.024 RESID 4 (K): HA 4.584 4.584 4.045 0.539 RESID 4 (K): C 174.350 174.350 175.713 -1.363 RESID 4 (K): CA 54.055 54.055 57.558 -3.503 RESID 4 (K): CB 32.579 32.579 30.759 1.820 RESID 4 (K): H 8.276 8.276 7.879 0.397 RESID 5 (P): HA 4.425 4.425 4.397 0.028 RESID 5 (P): C 176.929 176.929 176.158 0.771 RESID 5 (P): CA 63.195 63.195 64.470 -1.275 RESID 5 (P): CB 32.088 32.088 31.770 0.318 RESID 6 (S): N 115.564 115.564 110.065 5.499 RESID 6 (S): HA 4.379 4.379 4.544 -0.165 RESID 6 (S): C 174.458 174.458 174.165 0.293 RESID 6 (S): CA 58.418 58.418 56.834 1.584 RESID 6 (S): CB 63.981 63.981 63.816 0.165 RESID 6 (S): H 8.283 8.283 7.822 0.461 RESID 7 (R): N 122.599 122.599 121.390 1.209 RESID 7 (R): HA 4.424 4.424 4.110 0.314 RESID 7 (R): C 176.216 176.216 174.999 1.217 RESID 7 (R): CA 56.083 56.083 56.757 -0.674 RESID 7 (R): CB 31.142 31.142 28.128 3.014 RESID 7 (R): H 8.321 8.321 7.478 0.843 RESID 8 (G): N 110.092 110.092 105.691 4.401 RESID 8 (G): C 171.536 171.536 171.921 -0.385 RESID 8 (G): CA 44.474 44.474 44.711 -0.237 RESID 8 (G): H 8.248 8.248 7.539 0.709 RESID 9 (P): HA 4.425 4.425 4.598 -0.173 RESID 9 (P): C 176.675 176.675 176.132 0.543 RESID 9 (P): CA 63.200 63.200 62.277 0.923 RESID 9 (P): CB 32.242 32.242 32.675 -0.433 RESID 10 (L): N 120.335 120.335 119.184 1.151 RESID 10 (L): HA 4.515 4.515 5.158 -0.643 RESID 10 (L): C 176.413 176.413 176.025 0.388 RESID 10 (L): CA 54.400 54.400 54.121 0.279 RESID 10 (L): CB 43.946 43.946 44.774 -0.828 RESID 10 (L): H 8.018 8.018 8.371 -0.353 RESID 11 (V): N 120.543 120.543 121.878 -1.335 RESID 11 (V): HA 4.455 4.455 4.797 -0.342 RESID 11 (V): C 174.141 174.141 175.682 -1.541 RESID 11 (V): CA 60.268 60.268 60.849 -0.581 RESID 11 (V): CB 35.006 35.006 35.212 -0.206 RESID 11 (V): H 9.111 9.111 8.567 0.544 RESID 12 (T): N 120.707 120.707 123.726 -3.019 RESID 12 (T): HA 4.883 4.883 5.029 -0.146 RESID 12 (T): C 173.103 173.103 174.062 -0.959 RESID 12 (T): CA 62.760 62.760 63.497 -0.737 RESID 12 (T): CB 69.037 69.037 69.603 -0.566 RESID 12 (T): H 8.886 8.886 8.733 0.153 RESID 13 (C): N 124.651 124.651 124.403 0.248 RESID 13 (C): HA 4.882 4.882 4.890 -0.008 RESID 13 (C): C 174.463 174.463 174.485 -0.022 RESID 13 (C): CA 52.122 52.122 58.373 -6.252 RESID 13 (C): CB 42.407 42.407 31.326 11.081 RESID 13 (C): H 9.165 9.165 8.287 0.878 RESID 14 (T): N 121.496 121.496 119.165 2.331 RESID 14 (T): HA 4.001 4.001 4.028 -0.027 RESID 14 (T): C 172.453 172.453 174.014 -1.561 RESID 14 (T): CA 66.024 66.024 64.016 2.008 RESID 14 (T): CB 69.319 69.319 68.780 0.539 RESID 14 (T): H 8.931 8.931 8.603 0.328 RESID 15 (C): N 129.296 129.296 129.364 -0.068 RESID 15 (C): HA 5.034 5.034 5.334 -0.300 RESID 15 (C): C 174.111 174.111 173.998 0.113 RESID 15 (C): CA 57.007 57.007 57.383 -0.376 RESID 15 (C): CB 37.153 37.153 28.109 9.044 RESID 15 (C): H 8.227 8.227 9.320 -1.093 RESID 16 (E): N 127.625 127.625 128.196 -0.571 RESID 16 (E): HA 4.513 4.513 4.594 -0.081 RESID 16 (E): C 173.185 173.185 175.787 -2.602 RESID 16 (E): CA 56.082 56.082 54.512 1.570 RESID 16 (E): CB 32.050 32.050 29.695 2.354 RESID 16 (E): H 9.106 9.106 8.912 0.194 RESID 17 (S): N 123.384 123.384 117.698 5.686 RESID 17 (S): HA 4.503 4.503 4.026 0.477 RESID 17 (S): C 172.946 172.946 171.848 1.098 RESID 17 (S): CA 57.341 57.341 59.443 -2.102 RESID 17 (S): CB 63.379 63.379 61.986 1.393 RESID 17 (S): H 7.770 7.770 8.428 -0.658 RESID 18 (P): HA 4.352 4.352 4.529 -0.177 RESID 18 (P): C 176.600 176.600 177.126 -0.526 RESID 18 (P): CA 64.427 64.427 63.832 0.595 RESID 18 (P): CB 32.007 32.007 31.951 0.056 RESID 19 (H): N 113.110 113.110 115.563 -2.453 RESID 19 (H): HA 4.678 4.678 4.592 0.086 RESID 19 (H): C 175.396 175.396 174.693 0.703 RESID 19 (H): CA 55.029 55.029 57.055 -2.026 RESID 19 (H): CB 29.408 29.408 30.250 -0.842 RESID 19 (H): H 7.898 7.898 8.003 -0.105 RESID 20 (C): N 119.283 119.283 116.198 3.085 RESID 20 (C): HA 4.364 4.364 4.739 -0.374 RESID 20 (C): C 174.956 174.956 174.277 0.679 RESID 20 (C): CA 57.764 57.764 57.433 0.331 RESID 20 (C): CB 42.002 42.002 31.450 10.552 RESID 20 (C): H 7.305 7.305 7.695 -0.390 RESID 21 (K): N 124.199 124.199 121.924 2.275 RESID 21 (K): HA 4.403 4.403 4.177 0.226 RESID 21 (K): C 175.650 175.650 177.440 -1.790 RESID 21 (K): CA 56.112 56.112 58.060 -1.948 RESID 21 (K): CB 32.166 32.166 32.447 -0.281 RESID 21 (K): H 8.851 8.851 8.794 0.057 RESID 22 (G): N 108.943 108.943 106.341 2.602 RESID 22 (G): C 171.467 171.467 172.898 -1.431 RESID 22 (G): CA 44.437 44.437 45.871 -1.434 RESID 22 (G): H 7.768 7.768 7.987 -0.219 RESID 23 (P): HA 4.814 4.814 4.723 0.091 RESID 23 (P): C 177.578 177.578 175.776 1.802 RESID 23 (P): CA 64.210 64.210 64.311 -0.101 RESID 23 (P): CB 32.385 32.385 32.055 0.330 RESID 24 (T): N 108.931 108.931 108.213 0.718 RESID 24 (T): HA 5.358 5.358 4.944 0.414 RESID 24 (T): C 173.043 173.043 173.656 -0.613 RESID 24 (T): CA 59.041 59.041 60.579 -1.538 RESID 24 (T): CB 73.255 73.255 71.610 1.645 RESID 24 (T): H 7.599 7.599 8.041 -0.442 RESID 25 (C): N 115.152 115.152 120.357 -5.205 RESID 25 (C): HA 4.866 4.866 4.816 0.050 RESID 25 (C): C 171.952 171.952 173.547 -1.595 RESID 25 (C): CA 53.487 53.487 57.788 -4.301 RESID 25 (C): CB 46.385 46.385 31.122 15.263 RESID 25 (C): H 8.872 8.872 8.437 0.435 RESID 26 (R): N 119.551 119.551 124.921 -5.370 RESID 26 (R): HA 5.577 5.577 4.403 1.174 RESID 26 (R): C 176.621 176.621 175.914 0.707 RESID 26 (R): CA 54.125 54.125 56.825 -2.700 RESID 26 (R): CB 32.588 32.588 30.076 2.512 RESID 26 (R): H 8.481 8.481 8.791 -0.310 RESID 27 (G): N 111.192 111.192 113.091 -1.899 RESID 27 (G): C 170.250 170.250 173.007 -2.757 RESID 27 (G): CA 45.133 45.133 45.326 -0.193 RESID 27 (G): H 8.866 8.866 8.820 0.046 RESID 28 (A): N 123.763 123.763 121.711 2.052 RESID 28 (A): HA 4.413 4.413 5.061 -0.648 RESID 28 (A): C 177.525 177.525 176.002 1.523 RESID 28 (A): CA 54.717 54.717 51.756 2.961 RESID 28 (A): CB 19.214 19.214 21.407 -2.193 RESID 28 (A): H 7.732 7.732 8.564 -0.832 RESID 29 (W): N 112.576 112.576 114.354 -1.778 RESID 29 (W): HA 4.640 4.640 4.671 -0.031 RESID 29 (W): C 172.901 172.901 173.251 -0.350 RESID 29 (W): CA 57.762 57.762 53.767 3.995 RESID 29 (W): CB 29.606 29.606 29.242 0.364 RESID 29 (W): H 7.830 7.830 7.400 0.430 RESID 30 (C): N 116.421 116.421 121.056 -4.635 RESID 30 (C): HA 5.894 5.894 5.475 0.419 RESID 30 (C): C 176.719 176.719 174.724 1.995 RESID 30 (C): CA 51.697 51.697 58.240 -6.543 RESID 30 (C): CB 38.255 38.255 27.152 11.103 RESID 30 (C): H 9.319 9.319 8.725 0.594 RESID 31 (T): N 110.073 110.073 117.258 -7.185 RESID 31 (T): HA 5.917 5.917 5.260 0.657 RESID 31 (T): C 177.249 177.249 174.253 2.996 RESID 31 (T): CA 59.845 59.845 59.957 -0.112 RESID 31 (T): CB 72.586 72.586 69.983 2.603 RESID 31 (T): H 8.936 8.936 9.278 -0.342 RESID 32 (V): N 122.685 122.685 121.010 1.675 RESID 32 (V): HA 4.762 4.762 5.151 -0.389 RESID 32 (V): C 173.813 173.813 174.086 -0.273 RESID 32 (V): CA 63.719 63.719 59.110 4.609 RESID 32 (V): CB 34.872 34.872 34.698 0.174 RESID 32 (V): H 8.841 8.841 9.272 -0.431 RESID 33 (V): N 124.915 124.915 119.989 4.926 RESID 33 (V): HA 4.787 4.787 4.910 -0.123 RESID 33 (V): C 174.014 174.014 174.372 -0.358 RESID 33 (V): CA 60.462 60.462 60.459 0.003 RESID 33 (V): CB 35.688 35.688 34.657 1.031 RESID 33 (V): H 9.047 9.047 8.729 0.318 RESID 34 (L): N 127.771 127.771 129.170 -1.399 RESID 34 (L): HA 4.889 4.889 4.866 0.023 RESID 34 (L): C 175.433 175.433 175.833 -0.400 RESID 34 (L): CA 54.015 54.015 54.148 -0.133 RESID 34 (L): CB 44.427 44.427 42.183 2.244 RESID 34 (L): H 8.450 8.450 7.890 0.560 RESID 35 (V): N 125.904 125.904 127.878 -1.974 RESID 35 (V): HA 4.376 4.376 4.259 0.117 RESID 35 (V): C 175.098 175.098 176.251 -1.153 RESID 35 (V): CA 61.301 61.301 61.513 -0.212 RESID 35 (V): CB 34.190 34.190 32.449 1.741 RESID 35 (V): H 8.868 8.868 8.745 0.123 RESID 36 (R): N 127.282 127.282 129.173 -1.891 RESID 36 (R): HA 4.516 4.516 4.565 -0.049 RESID 36 (R): C 175.068 175.068 176.000 -0.932 RESID 36 (R): CA 55.524 55.524 55.279 0.245 RESID 36 (R): CB 31.603 31.603 27.961 3.642 RESID 36 (R): H 8.665 8.665 8.435 0.230 RESID 37 (E): N 124.628 124.628 121.033 3.595 RESID 37 (E): HA 4.398 4.398 3.939 0.459 RESID 37 (E): C 175.762 175.762 175.891 -0.129 RESID 37 (E): CA 55.477 55.477 58.999 -3.522 RESID 37 (E): CB 31.724 31.724 29.503 2.221 RESID 37 (E): H 8.458 8.458 8.512 -0.054 RESID 38 (E): N 123.236 123.236 121.010 2.226 RESID 38 (E): HA 4.028 4.028 4.444 -0.416 RESID 38 (E): C 177.354 177.354 175.243 2.111 RESID 38 (E): CA 57.924 57.924 56.198 1.726 RESID 38 (E): CB 29.270 29.270 30.094 -0.824 RESID 38 (E): H 8.628 8.628 8.263 0.365 RESID 39 (G): N 111.764 111.764 111.998 -0.234 RESID 39 (G): C 173.954 173.954 173.503 0.451 RESID 39 (G): CA 45.592 45.592 45.790 -0.198 RESID 39 (G): H 8.670 8.670 8.224 0.446 RESID 40 (R): N 118.313 118.313 121.561 -3.248 RESID 40 (R): HA 4.589 4.589 4.454 0.135 RESID 40 (R): C 175.874 175.874 173.775 2.099 RESID 40 (R): CA 54.585 54.585 56.900 -2.315 RESID 40 (R): CB 32.502 32.502 30.657 1.845 RESID 40 (R): H 7.905 7.905 7.867 0.038 RESID 41 (H): N 120.013 120.013 121.546 -1.533 RESID 41 (H): HA 4.855 4.855 4.740 0.115 RESID 41 (H): C 173.290 173.290 172.107 1.183 RESID 41 (H): CA 54.206 54.206 54.947 -0.741 RESID 41 (H): CB 28.189 28.189 33.581 -5.392 RESID 41 (H): H 8.512 8.512 7.948 0.564 RESID 42 (P): HA 4.640 4.640 4.561 0.079 RESID 42 (P): C 175.777 175.777 175.177 0.600 RESID 42 (P): CA 63.520 63.520 63.003 0.517 RESID 42 (P): CB 32.493 32.493 32.209 0.284 RESID 43 (Q): N 120.474 120.474 123.767 -3.293 RESID 43 (Q): HA 4.597 4.597 4.590 0.007 RESID 43 (Q): C 173.963 173.963 174.853 -0.890 RESID 43 (Q): CA 54.484 54.484 54.581 -0.097 RESID 43 (Q): CB 32.563 32.563 32.355 0.208 RESID 43 (Q): H 8.524 8.524 8.335 0.189 RESID 44 (E): N 122.323 122.323 124.931 -2.608 RESID 44 (E): HA 5.087 5.087 4.319 0.768 RESID 44 (E): C 175.650 175.650 175.553 0.097 RESID 44 (E): CA 55.435 55.435 56.495 -1.060 RESID 44 (E): CB 31.538 31.538 28.987 2.551 RESID 44 (E): H 8.751 8.751 8.918 -0.167 RESID 45 (H): N 122.818 122.818 124.677 -1.859 RESID 45 (H): HA 5.389 5.389 5.017 0.372 RESID 45 (H): C 174.918 174.918 174.710 0.208 RESID 45 (H): CA 53.158 53.158 54.891 -1.733 RESID 45 (H): CB 33.390 33.390 29.767 3.623 RESID 45 (H): H 9.202 9.202 8.723 0.479 RESID 46 (R): N 122.260 122.260 123.562 -1.302 RESID 46 (R): HA 5.217 5.217 5.039 0.178 RESID 46 (R): C 176.255 176.255 175.712 0.543 RESID 46 (R): CA 54.844 54.844 54.940 -0.096 RESID 46 (R): CB 32.393 32.393 33.840 -1.448 RESID 46 (R): H 8.847 8.847 8.047 0.800 RESID 47 (G): N 114.135 114.135 106.871 7.264 RESID 47 (G): C 171.175 171.175 172.047 -0.872 RESID 47 (G): CA 47.672 47.672 45.485 2.187 RESID 47 (G): H 8.210 8.210 8.313 -0.103 RESID 48 (C): N 118.698 118.698 121.067 -2.369 RESID 48 (C): HA 5.192 5.192 5.493 -0.301 RESID 48 (C): C 173.522 173.522 176.007 -2.485 RESID 48 (C): CA 58.600 58.600 56.744 1.856 RESID 48 (C): CB 44.933 44.933 27.318 17.615 RESID 48 (C): H 8.322 8.322 8.292 0.030 RESID 49 (G): N 112.213 112.213 111.957 0.256 RESID 49 (G): C 170.413 170.413 174.122 -3.709 RESID 49 (G): CA 43.104 43.104 45.471 -2.367 RESID 49 (G): H 8.679 8.679 9.078 -0.399 RESID 50 (N): N 115.420 115.420 115.998 -0.578 RESID 50 (N): HA 4.028 4.028 4.313 -0.285 RESID 50 (N): C 173.574 173.574 175.011 -1.437 RESID 50 (N): CA 54.381 54.381 55.538 -1.157 RESID 50 (N): CB 42.721 42.721 36.961 5.760 RESID 50 (N): H 8.103 8.103 8.169 -0.066 RESID 51 (L): HA 4.655 4.655 4.250 0.405 RESID 51 (L): C 176.323 176.323 176.703 -0.380 RESID 51 (L): CA 54.399 54.399 55.403 -1.004 RESID 51 (L): CB 45.606 45.606 41.761 3.845 RESID 52 (H): N 115.835 115.835 119.294 -3.459 RESID 52 (H): HA 4.987 4.987 4.807 0.180 RESID 52 (H): C 176.442 176.442 174.737 1.705 RESID 52 (H): CA 55.983 55.983 56.282 -0.299 RESID 52 (H): CB 26.270 26.270 31.095 -4.825 RESID 52 (H): H 8.904 8.904 7.785 1.119 RESID 53 (R): N 124.169 124.169 126.244 -2.075 RESID 53 (R): HA 3.320 3.320 4.444 -1.124 RESID 53 (R): C 177.862 177.862 177.678 0.184 RESID 53 (R): CA 57.358 57.358 57.275 0.083 RESID 53 (R): CB 29.654 29.654 30.816 -1.162 RESID 53 (R): H 8.876 8.876 8.907 -0.031 RESID 54 (E): N 118.465 118.465 120.755 -2.290 RESID 54 (E): HA 4.033 4.033 4.050 -0.017 RESID 54 (E): C 177.704 177.704 177.954 -0.250 RESID 54 (E): CA 58.743 58.743 59.130 -0.387 RESID 54 (E): CB 26.944 26.944 28.714 -1.770 RESID 54 (E): H 9.759 9.759 8.847 0.912 RESID 55 (L): N 120.238 120.238 112.550 7.688 RESID 55 (L): HA 4.056 4.056 4.346 -0.290 RESID 55 (L): C 177.601 177.601 176.356 1.245 RESID 55 (L): CA 55.882 55.882 55.091 0.791 RESID 55 (L): CB 41.225 41.225 41.032 0.193 RESID 55 (L): H 7.351 7.351 7.961 -0.610 RESID 56 (C): N 115.234 115.234 117.927 -2.693 RESID 56 (C): HA 4.261 4.261 4.124 0.137 RESID 56 (C): C 175.060 175.060 173.015 2.045 RESID 56 (C): CA 55.883 55.883 57.833 -1.950 RESID 56 (C): CB 38.516 38.516 26.422 12.094 RESID 56 (C): H 7.640 7.640 7.838 -0.198 RESID 57 (R): N 119.272 119.272 120.048 -0.776 RESID 57 (R): HA 4.484 4.484 4.355 0.129 RESID 57 (R): C 176.114 176.114 174.731 1.383 RESID 57 (R): CA 55.323 55.323 56.172 -0.849 RESID 57 (R): CB 31.650 31.650 31.588 0.062 RESID 57 (R): H 7.626 7.626 7.269 0.357 RESID 58 (G): N 108.813 108.813 109.836 -1.023 RESID 58 (G): C 173.663 173.663 173.724 -0.061 RESID 58 (G): CA 45.357 45.357 46.180 -0.823 RESID 58 (G): H 8.139 8.139 8.335 -0.196 RESID 59 (R): N 121.042 121.042 121.050 -0.008 RESID 59 (R): HA 4.756 4.756 4.920 -0.164 RESID 59 (R): C 174.784 174.784 173.475 1.309 RESID 59 (R): CA 53.834 53.834 52.799 1.035 RESID 59 (R): CB 30.716 30.716 31.514 -0.798 RESID 59 (R): H 8.216 8.216 8.534 -0.318 RESID 60 (P): HA 4.474 4.474 4.523 -0.049 RESID 60 (P): C 176.726 176.726 176.073 0.653 RESID 60 (P): CA 63.849 63.849 62.542 1.307 RESID 60 (P): CB 31.909 31.909 31.185 0.724 RESID 61 (T): N 110.945 110.945 118.504 -7.559 RESID 61 (T): HA 4.426 4.426 4.350 0.076 RESID 61 (T): C 174.238 174.238 174.608 -0.370 RESID 61 (T): CA 61.219 61.219 60.418 0.801 RESID 61 (T): CB 70.449 70.449 69.808 0.641 RESID 61 (T): H 7.940 7.940 7.561 0.379 RESID 62 (E): N 119.936 119.936 119.607 0.329 RESID 62 (E): HA 4.170 4.170 4.298 -0.128 RESID 62 (E): C 175.889 175.889 178.936 -3.047 RESID 62 (E): CA 57.090 57.090 57.739 -0.649 RESID 62 (E): CB 30.109 30.109 30.059 0.050 RESID 62 (E): H 8.342 8.342 8.427 -0.085 RESID 63 (F): N 117.934 117.934 116.334 1.600 RESID 63 (F): HA 4.599 4.599 4.319 0.280 RESID 63 (F): C 175.367 175.367 174.717 0.650 RESID 63 (F): CA 58.150 58.150 59.403 -1.253 RESID 63 (F): CB 39.511 39.511 38.556 0.956 RESID 63 (F): H 8.137 8.137 8.088 0.049 RESID 64 (V): N 120.294 120.294 118.088 2.206 RESID 64 (V): HA 4.383 4.383 4.358 0.025 RESID 64 (V): C 174.649 174.649 174.216 0.433 RESID 64 (V): CA 62.287 62.287 59.804 2.483 RESID 64 (V): CB 33.405 33.405 35.036 -1.631 RESID 64 (V): H 7.792 7.792 6.876 0.916 RESID 65 (N): N 121.166 121.166 123.840 -2.674 RESID 65 (N): HA 4.897 4.897 4.594 0.303 RESID 65 (N): C 173.716 173.716 173.770 -0.054 RESID 65 (N): CA 52.908 52.908 51.694 1.214 RESID 65 (N): CB 40.357 40.357 39.500 0.857 RESID 65 (N): H 8.455 8.455 8.350 0.105 RESID 66 (H): N 121.303 121.303 120.750 0.553 RESID 66 (H): HA 5.051 5.051 5.804 -0.753 RESID 66 (H): C 172.730 172.730 173.944 -1.214 RESID 66 (H): CA 55.764 55.764 54.090 1.674 RESID 66 (H): CB 31.856 31.856 30.761 1.095 RESID 66 (H): H 8.128 8.128 7.697 0.431 RESID 67 (Y): N 125.626 125.626 122.208 3.418 RESID 67 (Y): HA 4.937 4.937 4.764 0.173 RESID 67 (Y): C 174.178 174.178 172.949 1.229 RESID 67 (Y): CA 57.181 57.181 57.401 -0.220 RESID 67 (Y): CB 42.147 42.147 41.885 0.262 RESID 67 (Y): H 9.065 9.065 8.844 0.221 RESID 68 (C): N 123.801 123.801 123.026 0.775 RESID 68 (C): HA 5.799 5.799 5.289 0.510 RESID 68 (C): C 171.347 171.347 173.508 -2.161 RESID 68 (C): CA 51.895 51.895 56.544 -4.649 RESID 68 (C): CB 45.198 45.198 29.198 16.000 RESID 68 (C): H 7.902 7.902 7.661 0.241 RESID 69 (C): N 115.715 115.715 121.229 -5.514 RESID 69 (C): HA 4.782 4.782 4.532 0.250 RESID 69 (C): C 173.552 173.552 173.492 0.060 RESID 69 (C): CA 54.996 54.996 58.961 -3.965 RESID 69 (C): CB 44.900 44.900 31.214 13.686 RESID 69 (C): H 8.843 8.843 8.765 0.078 RESID 70 (D): N 120.487 120.487 124.054 -3.567 RESID 70 (D): HA 5.164 5.164 5.031 0.133 RESID 70 (D): C 174.507 174.507 174.561 -0.054 RESID 70 (D): CA 54.827 54.827 54.052 0.775 RESID 70 (D): CB 42.481 42.481 40.637 1.844 RESID 70 (D): H 8.531 8.531 8.785 -0.254 RESID 71 (S): N 113.179 113.179 115.034 -1.855 RESID 71 (S): HA 4.896 4.896 4.433 0.463 RESID 71 (S): C 173.387 173.387 172.719 0.668 RESID 71 (S): CA 57.709 57.709 57.287 0.422 RESID 71 (S): CB 66.587 66.587 65.570 1.017 RESID 71 (S): H 7.641 7.641 7.641 0.000 RESID 72 (H): N 119.348 119.348 121.799 -2.451 RESID 72 (H): HA 4.538 4.538 4.369 0.169 RESID 72 (H): C 176.173 176.173 176.051 0.122 RESID 72 (H): CA 58.734 58.734 57.195 1.539 RESID 72 (H): CB 31.776 31.776 30.157 1.619 RESID 72 (H): H 8.308 8.308 8.458 -0.150 RESID 73 (L): N 123.124 123.124 120.071 3.053 RESID 73 (L): HA 3.768 3.768 4.079 -0.311 RESID 73 (L): C 178.572 178.572 176.455 2.117 RESID 73 (L): CA 56.602 56.602 55.568 1.034 RESID 73 (L): CB 40.002 40.002 38.586 1.416 RESID 73 (L): H 9.769 9.769 8.897 0.872 RESID 74 (C): N 116.789 116.789 118.549 -1.760 RESID 74 (C): HA 4.422 4.422 4.445 -0.023 RESID 74 (C): C 174.644 174.644 176.336 -1.692 RESID 74 (C): CA 58.560 58.560 59.851 -1.291 RESID 74 (C): CB 44.268 44.268 28.023 16.245 RESID 74 (C): H 8.488 8.488 8.064 0.424 RESID 75 (N): N 118.193 118.193 118.374 -0.181 RESID 75 (N): HA 4.418 4.418 4.571 -0.153 RESID 75 (N): C 175.216 175.216 175.567 -0.351 RESID 75 (N): CA 52.578 52.578 54.542 -1.964 RESID 75 (N): CB 37.613 37.613 37.995 -0.382 RESID 75 (N): H 8.432 8.432 7.865 0.567 RESID 76 (H): N 120.329 120.329 118.219 2.110 RESID 76 (H): HA 4.167 4.167 4.501 -0.334 RESID 76 (H): C 174.631 174.631 174.734 -0.103 RESID 76 (H): CA 59.328 59.328 58.133 1.195 RESID 76 (H): CB 29.708 29.708 29.928 -0.220 RESID 76 (H): H 7.768 7.768 8.501 -0.733 RESID 77 (N): N 115.167 115.167 116.162 -0.995 RESID 77 (N): HA 4.558 4.558 4.739 -0.181 RESID 77 (N): C 174.522 174.522 174.437 0.085 RESID 77 (N): CA 52.864 52.864 52.861 0.003 RESID 77 (N): CB 38.719 38.719 39.638 -0.919 RESID 77 (N): H 8.457 8.457 7.633 0.824 RESID 78 (V): N 119.202 119.202 120.112 -0.910 RESID 78 (V): HA 3.843 3.843 4.408 -0.565 RESID 78 (V): C 174.709 174.709 175.735 -1.026 RESID 78 (V): CA 62.643 62.643 62.254 0.389 RESID 78 (V): CB 33.309 33.309 33.178 0.131 RESID 78 (V): H 6.691 6.691 7.451 -0.760 RESID 79 (S): HA 4.846 4.846 4.844 0.002 RESID 79 (S): C 174.082 174.082 173.818 0.264 RESID 79 (S): CA 56.222 56.222 57.581 -1.359 RESID 79 (S): CB 64.855 64.855 64.300 0.555 RESID 80 (L): N 126.815 126.815 125.112 1.703 RESID 80 (L): HA 4.360 4.360 4.163 0.197 RESID 80 (L): C 176.897 176.897 176.962 -0.065 RESID 80 (L): CA 54.300 54.300 56.280 -1.980 RESID 80 (L): CB 42.671 42.671 42.678 -0.007 RESID 80 (L): H 9.623 9.623 8.412 1.211 RESID 81 (V): N 117.921 117.921 112.698 5.223 RESID 81 (V): HA 3.944 3.944 3.646 0.298 RESID 81 (V): C 175.889 175.889 176.557 -0.668 RESID 81 (V): CA 62.536 62.536 62.997 -0.461 RESID 81 (V): CB 32.869 32.869 29.942 2.927 RESID 81 (V): H 7.824 7.824 8.379 -0.555 RESID 82 (L): N 124.533 124.533 121.532 3.001 RESID 82 (L): HA 4.291 4.291 4.045 0.246 RESID 82 (L): C 177.197 177.197 177.800 -0.603 RESID 82 (L): CA 55.131 55.131 56.890 -1.759 RESID 82 (L): CB 42.291 42.291 41.676 0.615 RESID 82 (L): H 8.059 8.059 8.390 -0.331 RESID 83 (E): N 120.926 120.926 119.653 1.273 RESID 83 (E): HA 4.182 4.182 4.187 -0.005 RESID 83 (E): C 175.897 175.897 176.423 -0.526 RESID 83 (E): CA 56.515 56.515 56.049 0.466 RESID 83 (E): CB 30.167 30.167 29.200 0.967 RESID 83 (E): H 8.047 8.047 8.163 -0.116 RESID 84 (A): N 124.350 124.350 120.189 4.161 RESID 84 (A): HA 4.304 4.304 4.042 0.262 RESID 84 (A): C 177.704 177.704 176.436 1.268 RESID 84 (A): CA 52.535 52.535 53.486 -0.951 RESID 84 (A): CB 19.334 19.334 17.264 2.070 RESID 84 (A): H 8.162 8.162 7.701 0.461 RESID 85 (T): N 112.934 112.934 111.424 1.510 RESID 85 (T): HA 4.264 4.264 4.582 -0.318 RESID 85 (T): C 174.231 174.231 173.459 0.772 RESID 85 (T): CA 61.831 61.831 62.408 -0.577 RESID 85 (T): CB 69.955 69.955 70.072 -0.117 RESID 85 (T): H 7.981 7.981 7.997 -0.016 RESID 86 (Q): N 123.516 123.516 122.772 0.744 RESID 86 (Q): HA 4.610 4.610 4.589 0.021 RESID 86 (Q): C 173.352 173.352 173.608 -0.256 RESID 86 (Q): CA 53.606 53.606 52.428 1.179 RESID 86 (Q): CB 29.094 29.094 30.682 -1.588 RESID 86 (Q): H 8.217 8.217 7.832 0.385 RESID 88 (P): HA 4.413 4.413 4.638 -0.225 RESID 88 (P): C 176.930 176.930 175.850 1.080 RESID 88 (P): CA 63.105 63.105 61.866 1.239 RESID 88 (P): CB 32.160 32.160 33.931 -1.771 RESID 89 (S): N 116.298 116.298 114.193 2.105 RESID 89 (S): HA 4.419 4.419 4.602 -0.183 RESID 89 (S): C 174.469 174.469 173.179 1.290 RESID 89 (S): CA 58.378 58.378 58.894 -0.516 RESID 89 (S): CB 63.995 63.995 65.473 -1.478 RESID 89 (S): H 8.358 8.358 8.765 -0.407 RESID 90 (E): N 122.340 122.340 121.287 1.053 RESID 90 (E): HA 4.647 4.647 4.518 0.129 RESID 90 (E): C 175.971 175.971 173.984 1.987 RESID 90 (E): CA 56.350 56.350 55.914 0.436 RESID 90 (E): CB 30.349 30.349 32.085 -1.736 RESID 90 (E): H 8.338 8.338 7.932 0.406 RESID 91 (Q): N 122.043 122.043 124.576 -2.533 RESID 91 (Q): HA 4.603 4.603 4.707 -0.104 RESID 91 (Q): C 173.879 173.879 174.215 -0.336 RESID 91 (Q): CA 53.624 53.624 52.887 0.737 RESID 91 (Q): CB 29.090 29.090 30.074 -0.984 RESID 91 (Q): H 8.317 8.317 8.420 -0.103 RESID 92 (P): HA 4.417 4.417 4.406 0.011 RESID 92 (P): C 177.488 177.488 176.405 1.083 RESID 92 (P): CA 63.383 63.383 63.272 0.112 RESID 92 (P): CB 32.153 32.153 32.277 -0.124 RESID 93 (G): N 109.201 109.201 108.201 1.000 RESID 93 (G): C 174.619 174.619 172.427 2.192 RESID 93 (G): CA 45.343 45.343 44.937 0.406 RESID 93 (G): H 8.480 8.480 7.505 0.975 RESID 94 (T): N 112.828 112.828 113.480 -0.652 RESID 94 (T): HA 4.356 4.356 4.009 0.347 RESID 94 (T): C 174.510 174.510 172.514 1.996 RESID 94 (T): CA 61.816 61.816 62.526 -0.710 RESID 94 (T): CB 69.913 69.913 69.084 0.829 RESID 94 (T): H 8.044 8.044 8.208 -0.164 RESID 95 (D): N 122.173 122.173 125.951 -3.778 RESID 95 (D): HA 4.606 4.606 4.758 -0.152 RESID 95 (D): C 176.584 176.584 176.085 0.499 RESID 95 (D): CA 54.631 54.631 53.625 1.006 RESID 95 (D): CB 41.067 41.067 41.745 -0.677 RESID 95 (D): H 8.413 8.413 8.645 -0.232 RESID 96 (G): N 109.220 109.220 107.932 1.288 RESID 96 (G): C 173.454 173.454 172.888 0.566 RESID 96 (G): CA 45.665 45.665 44.717 0.948 RESID 96 (G): H 8.290 8.290 8.097 0.193 N HA C CA CB H RESID 3 (V): 2.582 -0.157 0.822 1.300 1.295 0.213 RESID 4 (K): 8.024 0.539 -1.363 -3.503 1.820 0.397 RESID 5 (P): ----- 0.028 0.771 -1.275 0.318 ----- RESID 6 (S): 5.499 -0.165 0.293 1.584 0.165 0.461 RESID 7 (R): 1.209 0.314 1.217 -0.674 3.014 0.843 RESID 8 (G): 4.401 ----- -0.385 -0.237 ----- 0.709 RESID 9 (P): ----- -0.173 0.543 0.923 -0.433 ----- RESID 10 (L): 1.151 -0.643 0.388 0.279 -0.828 -0.353 RESID 11 (V): -1.335 -0.342 -1.541 -0.581 -0.206 0.544 RESID 12 (T): -3.019 -0.146 -0.959 -0.737 -0.566 0.153 RESID 13 (C): 0.248 -0.008 -0.022 -6.252 11.081 0.878 RESID 14 (T): 2.331 -0.027 -1.561 2.008 0.539 0.328 RESID 15 (C): -0.068 -0.300 0.113 -0.376 9.044 -1.093 RESID 16 (E): -0.571 -0.081 -2.602 1.570 2.354 0.194 RESID 17 (S): 5.686 0.477 1.098 -2.102 1.393 -0.658 RESID 18 (P): ----- -0.177 -0.526 0.595 0.056 ----- RESID 19 (H): -2.453 0.086 0.703 -2.026 -0.842 -0.105 RESID 20 (C): 3.085 -0.374 0.679 0.331 10.552 -0.390 RESID 21 (K): 2.275 0.226 -1.790 -1.948 -0.281 0.057 RESID 22 (G): 2.602 ----- -1.431 -1.434 ----- -0.219 RESID 23 (P): ----- 0.091 1.802 -0.101 0.330 ----- RESID 24 (T): 0.718 0.414 -0.613 -1.538 1.645 -0.442 RESID 25 (C): -5.205 0.050 -1.595 -4.301 15.263 0.435 RESID 26 (R): -5.370 1.174 0.707 -2.700 2.512 -0.310 RESID 27 (G): -1.899 ----- -2.757 -0.193 ----- 0.046 RESID 28 (A): 2.052 -0.648 1.523 2.961 -2.193 -0.832 RESID 29 (W): -1.778 -0.031 -0.350 3.995 0.364 0.430 RESID 30 (C): -4.635 0.419 1.995 -6.543 11.103 0.594 RESID 31 (T): -7.185 0.657 2.996 -0.112 2.603 -0.342 RESID 32 (V): 1.675 -0.389 -0.273 4.609 0.174 -0.431 RESID 33 (V): 4.926 -0.123 -0.358 0.003 1.031 0.318 RESID 34 (L): -1.399 0.023 -0.400 -0.133 2.244 0.560 RESID 35 (V): -1.974 0.117 -1.153 -0.212 1.741 0.123 RESID 36 (R): -1.891 -0.049 -0.932 0.245 3.642 0.230 RESID 37 (E): 3.595 0.459 -0.129 -3.522 2.221 -0.054 RESID 38 (E): 2.226 -0.416 2.111 1.726 -0.824 0.365 RESID 39 (G): -0.234 ----- 0.451 -0.198 ----- 0.446 RESID 40 (R): -3.248 0.135 2.099 -2.315 1.845 0.038 RESID 41 (H): -1.533 0.115 1.183 -0.741 -5.392 0.564 RESID 42 (P): ----- 0.079 0.600 0.517 0.284 ----- RESID 43 (Q): -3.293 0.007 -0.890 -0.097 0.208 0.189 RESID 44 (E): -2.608 0.768 0.097 -1.060 2.551 -0.167 RESID 45 (H): -1.859 0.372 0.208 -1.733 3.623 0.479 RESID 46 (R): -1.302 0.178 0.543 -0.096 -1.448 0.800 RESID 47 (G): 7.264 ----- -0.872 2.187 ----- -0.103 RESID 48 (C): -2.369 -0.301 -2.485 1.856 17.615 0.030 RESID 49 (G): 0.256 ----- -3.709 -2.367 ----- -0.399 RESID 50 (N): -0.578 -0.285 -1.437 -1.157 5.760 -0.066 RESID 51 (L): ----- 0.405 -0.380 -1.004 3.845 ----- RESID 52 (H): -3.459 0.180 1.705 -0.299 -4.825 1.119 RESID 53 (R): -2.075 -1.124 0.184 0.083 -1.162 -0.031 RESID 54 (E): -2.290 -0.017 -0.250 -0.387 -1.770 0.912 RESID 55 (L): 7.688 -0.290 1.245 0.791 0.193 -0.610 RESID 56 (C): -2.693 0.137 2.045 -1.950 12.094 -0.198 RESID 57 (R): -0.776 0.129 1.383 -0.849 0.062 0.357 RESID 58 (G): -1.023 ----- -0.061 -0.823 ----- -0.196 RESID 59 (R): -0.008 -0.164 1.309 1.035 -0.798 -0.318 RESID 60 (P): ----- -0.049 0.653 1.307 0.724 ----- RESID 61 (T): -7.559 0.076 -0.370 0.801 0.641 0.379 RESID 62 (E): 0.329 -0.128 -3.047 -0.649 0.050 -0.085 RESID 63 (F): 1.600 0.280 0.650 -1.253 0.956 0.049 RESID 64 (V): 2.206 0.025 0.433 2.483 -1.631 0.916 RESID 65 (N): -2.674 0.303 -0.054 1.214 0.857 0.105 RESID 66 (H): 0.553 -0.753 -1.214 1.674 1.095 0.431 RESID 67 (Y): 3.418 0.173 1.229 -0.220 0.262 0.221 RESID 68 (C): 0.775 0.510 -2.161 -4.649 16.000 0.241 RESID 69 (C): -5.514 0.250 0.060 -3.965 13.686 0.078 RESID 70 (D): -3.567 0.133 -0.054 0.775 1.844 -0.254 RESID 71 (S): -1.855 0.463 0.668 0.422 1.017 0.000 RESID 72 (H): -2.451 0.169 0.122 1.539 1.619 -0.150 RESID 73 (L): 3.053 -0.311 2.117 1.034 1.416 0.872 RESID 74 (C): -1.760 -0.023 -1.692 -1.291 16.245 0.424 RESID 75 (N): -0.181 -0.153 -0.351 -1.964 -0.382 0.567 RESID 76 (H): 2.110 -0.334 -0.103 1.195 -0.220 -0.733 RESID 77 (N): -0.995 -0.181 0.085 0.003 -0.919 0.824 RESID 78 (V): -0.910 -0.565 -1.026 0.389 0.131 -0.760 RESID 79 (S): ----- 0.002 0.264 -1.359 0.555 ----- RESID 80 (L): 1.703 0.197 -0.065 -1.980 -0.007 1.211 RESID 81 (V): 5.223 0.298 -0.668 -0.461 2.927 -0.555 RESID 82 (L): 3.001 0.246 -0.603 -1.759 0.615 -0.331 RESID 83 (E): 1.273 -0.005 -0.526 0.466 0.967 -0.116 RESID 84 (A): 4.161 0.262 1.268 -0.951 2.070 0.461 RESID 85 (T): 1.510 -0.318 0.772 -0.577 -0.117 -0.016 RESID 86 (Q): 0.744 0.021 -0.256 1.179 -1.588 0.385 RESID 88 (P): ----- -0.225 1.080 1.239 -1.771 ----- RESID 89 (S): 2.105 -0.183 1.290 -0.516 -1.478 -0.407 RESID 90 (E): 1.053 0.129 1.987 0.436 -1.736 0.406 RESID 91 (Q): -2.533 -0.104 -0.336 0.737 -0.984 -0.103 RESID 92 (P): ----- 0.011 1.083 0.112 -0.124 ----- RESID 93 (G): 1.000 ----- 2.192 0.406 ----- 0.975 RESID 94 (T): -0.652 0.347 1.996 -0.710 0.829 -0.164 RESID 95 (D): -3.778 -0.152 0.499 1.006 -0.677 -0.232 RESID 96 (G): 1.288 ----- 0.566 0.948 ----- 0.193 DATA CS_STAT_INFO N RMS: 3.153 ppm Count: 83 Average Difference: -0.049 +/- 3.171 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 103 Average Difference: -0.000 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 1.276 ppm Count: 94 Average Difference: -0.066 +/- 1.281 ppm DATA CS_STAT_INFO CA RMS: 1.867 ppm Count: 94 Average Difference: 0.318 +/- 1.850 ppm DATA CS_STAT_INFO CB RMS: 4.952 ppm Count: 85 Average Difference: -1.960 +/- 4.574 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 83 Average Difference: -0.124 +/- 0.477 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.409 4.409 4.416 -0.007 RESID 2 (P): C 176.726 176.726 177.053 -0.327 RESID 2 (P): CA 63.021 63.021 62.991 0.030 RESID 2 (P): CB 32.135 32.135 31.791 0.344 RESID 3 (V): N 120.494 120.494 120.250 0.244 RESID 3 (V): HA 3.994 3.994 3.921 0.073 RESID 3 (V): C 175.979 175.979 175.867 0.112 RESID 3 (V): CA 62.467 62.467 62.123 0.344 RESID 3 (V): CB 32.545 32.545 33.015 -0.470 RESID 3 (V): H 8.140 8.140 8.060 0.080 RESID 4 (K): N 126.411 126.411 122.607 3.804 RESID 4 (K): HA 4.584 4.584 4.612 -0.028 RESID 4 (K): C 174.350 174.350 174.776 -0.426 RESID 4 (K): CA 54.055 54.055 53.878 0.177 RESID 4 (K): CB 32.579 32.579 31.644 0.935 RESID 4 (K): H 8.276 8.276 8.332 -0.056 RESID 5 (P): HA 4.425 4.425 4.463 -0.038 RESID 5 (P): C 176.929 176.929 175.840 1.089 RESID 5 (P): CA 63.195 63.195 63.064 0.131 RESID 5 (P): CB 32.088 32.088 31.809 0.279 RESID 6 (S): N 115.564 115.564 114.730 0.834 RESID 6 (S): HA 4.379 4.379 4.301 0.078 RESID 6 (S): C 174.458 174.458 172.692 1.766 RESID 6 (S): CA 58.418 58.418 58.141 0.277 RESID 6 (S): CB 63.981 63.981 63.139 0.842 RESID 6 (S): H 8.283 8.283 7.860 0.423 RESID 7 (R): N 122.599 122.599 120.568 2.031 RESID 7 (R): HA 4.424 4.424 4.521 -0.097 RESID 7 (R): C 176.216 176.216 175.175 1.041 RESID 7 (R): CA 56.083 56.083 55.594 0.489 RESID 7 (R): CB 31.142 31.142 32.341 -1.199 RESID 7 (R): H 8.321 8.321 7.584 0.737 RESID 8 (G): N 110.092 110.092 113.148 -3.056 RESID 8 (G): C 171.536 171.536 172.549 -1.013 RESID 8 (G): CA 44.474 44.474 45.825 -1.351 RESID 8 (G): H 8.248 8.248 8.284 -0.036 RESID 9 (P): HA 4.425 4.425 4.535 -0.110 RESID 9 (P): C 176.675 176.675 175.970 0.705 RESID 9 (P): CA 63.200 63.200 62.280 0.920 RESID 9 (P): CB 32.242 32.242 29.934 2.308 RESID 10 (L): N 120.335 120.335 120.938 -0.603 RESID 10 (L): HA 4.515 4.515 4.194 0.321 RESID 10 (L): C 176.413 176.413 177.235 -0.822 RESID 10 (L): CA 54.400 54.400 55.161 -0.761 RESID 10 (L): CB 43.946 43.946 41.287 2.659 RESID 10 (L): H 8.018 8.018 7.879 0.139 RESID 11 (V): N 120.543 120.543 125.377 -4.834 RESID 11 (V): HA 4.455 4.455 4.296 0.159 RESID 11 (V): C 174.141 174.141 175.636 -1.495 RESID 11 (V): CA 60.268 60.268 60.965 -0.697 RESID 11 (V): CB 35.006 35.006 31.979 3.027 RESID 11 (V): H 9.111 9.111 8.138 0.973 RESID 12 (T): N 120.707 120.707 124.312 -3.605 RESID 12 (T): HA 4.883 4.883 4.838 0.045 RESID 12 (T): C 173.103 173.103 174.129 -1.026 RESID 12 (T): CA 62.760 62.760 64.054 -1.294 RESID 12 (T): CB 69.037 69.037 69.438 -0.401 RESID 12 (T): H 8.886 8.886 8.641 0.245 RESID 13 (C): N 124.651 124.651 124.184 0.467 RESID 13 (C): HA 4.882 4.882 4.931 -0.049 RESID 13 (C): C 174.463 174.463 175.174 -0.711 RESID 13 (C): CA 52.122 52.122 57.905 -5.783 RESID 13 (C): CB 42.407 42.407 32.272 10.136 RESID 13 (C): H 9.165 9.165 9.318 -0.153 RESID 14 (T): N 121.496 121.496 119.547 1.949 RESID 14 (T): HA 4.001 4.001 4.082 -0.081 RESID 14 (T): C 172.453 172.453 173.934 -1.481 RESID 14 (T): CA 66.024 66.024 63.564 2.460 RESID 14 (T): CB 69.319 69.319 67.681 1.638 RESID 14 (T): H 8.931 8.931 8.732 0.199 RESID 15 (C): N 129.296 129.296 126.559 2.737 RESID 15 (C): HA 5.034 5.034 4.820 0.214 RESID 15 (C): C 174.111 174.111 174.216 -0.105 RESID 15 (C): CA 57.007 57.007 59.459 -2.452 RESID 15 (C): CB 37.153 37.153 28.461 8.692 RESID 15 (C): H 8.227 8.227 8.328 -0.101 RESID 16 (E): N 127.625 127.625 125.434 2.191 RESID 16 (E): HA 4.513 4.513 4.639 -0.126 RESID 16 (E): C 173.185 173.185 175.154 -1.969 RESID 16 (E): CA 56.082 56.082 55.843 0.239 RESID 16 (E): CB 32.050 32.050 31.622 0.428 RESID 16 (E): H 9.106 9.106 8.376 0.730 RESID 17 (S): N 123.384 123.384 116.903 6.481 RESID 17 (S): HA 4.503 4.503 4.043 0.460 RESID 17 (S): C 172.946 172.946 171.904 1.042 RESID 17 (S): CA 57.341 57.341 59.628 -2.287 RESID 17 (S): CB 63.379 63.379 62.370 1.009 RESID 17 (S): H 7.770 7.770 8.687 -0.917 RESID 18 (P): HA 4.352 4.352 4.494 -0.142 RESID 18 (P): C 176.600 176.600 177.291 -0.691 RESID 18 (P): CA 64.427 64.427 63.931 0.496 RESID 18 (P): CB 32.007 32.007 32.097 -0.090 RESID 19 (H): N 113.110 113.110 117.345 -4.235 RESID 19 (H): HA 4.678 4.678 4.673 0.005 RESID 19 (H): C 175.396 175.396 174.998 0.398 RESID 19 (H): CA 55.029 55.029 57.117 -2.088 RESID 19 (H): CB 29.408 29.408 30.199 -0.791 RESID 19 (H): H 7.898 7.898 7.831 0.067 RESID 20 (C): N 119.283 119.283 117.417 1.866 RESID 20 (C): HA 4.364 4.364 4.681 -0.317 RESID 20 (C): C 174.956 174.956 174.483 0.473 RESID 20 (C): CA 57.764 57.764 57.963 -0.199 RESID 20 (C): CB 42.002 42.002 30.695 11.307 RESID 20 (C): H 7.305 7.305 7.892 -0.587 RESID 21 (K): N 124.199 124.199 122.692 1.507 RESID 21 (K): HA 4.403 4.403 4.323 0.080 RESID 21 (K): C 175.650 175.650 176.530 -0.880 RESID 21 (K): CA 56.112 56.112 56.238 -0.126 RESID 21 (K): CB 32.166 32.166 30.632 1.534 RESID 21 (K): H 8.851 8.851 8.726 0.125 RESID 22 (G): N 108.943 108.943 107.983 0.960 RESID 22 (G): C 171.467 171.467 172.577 -1.110 RESID 22 (G): CA 44.437 44.437 45.572 -1.135 RESID 22 (G): H 7.768 7.768 7.583 0.185 RESID 23 (P): HA 4.814 4.814 4.714 0.100 RESID 23 (P): C 177.578 177.578 175.619 1.959 RESID 23 (P): CA 64.210 64.210 63.559 0.651 RESID 23 (P): CB 32.385 32.385 32.925 -0.540 RESID 24 (T): N 108.931 108.931 109.566 -0.635 RESID 24 (T): HA 5.358 5.358 4.834 0.524 RESID 24 (T): C 173.043 173.043 173.810 -0.767 RESID 24 (T): CA 59.041 59.041 59.906 -0.865 RESID 24 (T): CB 73.255 73.255 71.744 1.511 RESID 24 (T): H 7.599 7.599 7.835 -0.236 RESID 25 (C): N 115.152 115.152 118.319 -3.167 RESID 25 (C): HA 4.866 4.866 4.856 0.010 RESID 25 (C): C 171.952 171.952 173.033 -1.081 RESID 25 (C): CA 53.487 53.487 57.898 -4.411 RESID 25 (C): CB 46.385 46.385 30.652 15.733 RESID 25 (C): H 8.872 8.872 8.614 0.258 RESID 26 (R): N 119.551 119.551 123.558 -4.007 RESID 26 (R): HA 5.577 5.577 5.104 0.473 RESID 26 (R): C 176.621 176.621 174.938 1.683 RESID 26 (R): CA 54.125 54.125 54.707 -0.582 RESID 26 (R): CB 32.588 32.588 30.025 2.563 RESID 26 (R): H 8.481 8.481 8.396 0.085 RESID 27 (G): N 111.192 111.192 109.784 1.408 RESID 27 (G): C 170.250 170.250 173.363 -3.113 RESID 27 (G): CA 45.133 45.133 44.625 0.508 RESID 27 (G): H 8.866 8.866 8.296 0.570 RESID 28 (A): N 123.763 123.763 121.871 1.892 RESID 28 (A): HA 4.413 4.413 4.461 -0.048 RESID 28 (A): C 177.525 177.525 176.235 1.290 RESID 28 (A): CA 54.717 54.717 52.372 2.345 RESID 28 (A): CB 19.214 19.214 19.952 -0.738 RESID 28 (A): H 7.732 7.732 8.372 -0.640 RESID 29 (W): N 112.576 112.576 114.093 -1.517 RESID 29 (W): HA 4.640 4.640 4.749 -0.109 RESID 29 (W): C 172.901 172.901 173.360 -0.459 RESID 29 (W): CA 57.762 57.762 53.637 4.125 RESID 29 (W): CB 29.606 29.606 29.449 0.157 RESID 29 (W): H 7.830 7.830 7.127 0.703 RESID 30 (C): N 116.421 116.421 121.889 -5.468 RESID 30 (C): HA 5.894 5.894 5.474 0.420 RESID 30 (C): C 176.719 176.719 175.085 1.634 RESID 30 (C): CA 51.697 51.697 58.524 -6.827 RESID 30 (C): CB 38.255 38.255 27.376 10.879 RESID 30 (C): H 9.319 9.319 8.741 0.578 RESID 31 (T): N 110.073 110.073 118.997 -8.924 RESID 31 (T): HA 5.917 5.917 5.651 0.266 RESID 31 (T): C 177.249 177.249 174.024 3.225 RESID 31 (T): CA 59.845 59.845 59.787 0.058 RESID 31 (T): CB 72.586 72.586 70.766 1.820 RESID 31 (T): H 8.936 8.936 9.309 -0.373 RESID 32 (V): N 122.685 122.685 120.382 2.303 RESID 32 (V): HA 4.762 4.762 5.017 -0.255 RESID 32 (V): C 173.813 173.813 174.112 -0.299 RESID 32 (V): CA 63.719 63.719 59.631 4.088 RESID 32 (V): CB 34.872 34.872 34.912 -0.040 RESID 32 (V): H 8.841 8.841 9.210 -0.369 RESID 33 (V): N 124.915 124.915 119.419 5.496 RESID 33 (V): HA 4.787 4.787 4.636 0.151 RESID 33 (V): C 174.014 174.014 174.114 -0.100 RESID 33 (V): CA 60.462 60.462 61.390 -0.928 RESID 33 (V): CB 35.688 35.688 34.354 1.334 RESID 33 (V): H 9.047 9.047 8.258 0.789 RESID 34 (L): N 127.771 127.771 129.356 -1.585 RESID 34 (L): HA 4.889 4.889 4.776 0.113 RESID 34 (L): C 175.433 175.433 175.625 -0.192 RESID 34 (L): CA 54.015 54.015 53.818 0.197 RESID 34 (L): CB 44.427 44.427 42.634 1.793 RESID 34 (L): H 8.450 8.450 9.564 -1.114 RESID 35 (V): N 125.904 125.904 128.670 -2.766 RESID 35 (V): HA 4.376 4.376 4.268 0.108 RESID 35 (V): C 175.098 175.098 176.447 -1.349 RESID 35 (V): CA 61.301 61.301 62.453 -1.152 RESID 35 (V): CB 34.190 34.190 30.116 4.074 RESID 35 (V): H 8.868 8.868 9.152 -0.284 RESID 36 (R): N 127.282 127.282 128.405 -1.123 RESID 36 (R): HA 4.516 4.516 4.399 0.117 RESID 36 (R): C 175.068 175.068 176.523 -1.455 RESID 36 (R): CA 55.524 55.524 55.907 -0.383 RESID 36 (R): CB 31.603 31.603 29.682 1.921 RESID 36 (R): H 8.665 8.665 9.147 -0.482 RESID 37 (E): N 124.628 124.628 119.541 5.087 RESID 37 (E): HA 4.398 4.398 3.828 0.570 RESID 37 (E): C 175.762 175.762 175.577 0.185 RESID 37 (E): CA 55.477 55.477 59.163 -3.686 RESID 37 (E): CB 31.724 31.724 28.912 2.812 RESID 37 (E): H 8.458 8.458 8.654 -0.196 RESID 38 (E): N 123.236 123.236 120.355 2.881 RESID 38 (E): HA 4.028 4.028 3.986 0.042 RESID 38 (E): C 177.354 177.354 176.000 1.354 RESID 38 (E): CA 57.924 57.924 55.631 2.293 RESID 38 (E): CB 29.270 29.270 29.892 -0.622 RESID 38 (E): H 8.628 8.628 8.044 0.584 RESID 39 (G): N 111.764 111.764 111.675 0.089 RESID 39 (G): C 173.954 173.954 173.777 0.177 RESID 39 (G): CA 45.592 45.592 45.843 -0.251 RESID 39 (G): H 8.670 8.670 8.354 0.316 RESID 40 (R): N 118.313 118.313 119.809 -1.496 RESID 40 (R): HA 4.589 4.589 4.452 0.137 RESID 40 (R): C 175.874 175.874 175.064 0.810 RESID 40 (R): CA 54.585 54.585 56.444 -1.859 RESID 40 (R): CB 32.502 32.502 32.522 -0.020 RESID 40 (R): H 7.905 7.905 8.469 -0.564 RESID 41 (H): N 120.013 120.013 118.433 1.580 RESID 41 (H): HA 4.855 4.855 4.863 -0.008 RESID 41 (H): C 173.290 173.290 172.967 0.323 RESID 41 (H): CA 54.206 54.206 52.562 1.644 RESID 41 (H): CB 28.189 28.189 31.068 -2.879 RESID 41 (H): H 8.512 8.512 8.125 0.387 RESID 42 (P): HA 4.640 4.640 4.336 0.304 RESID 42 (P): C 175.777 175.777 175.751 0.026 RESID 42 (P): CA 63.520 63.520 63.647 -0.127 RESID 42 (P): CB 32.493 32.493 31.839 0.654 RESID 43 (Q): N 120.474 120.474 124.277 -3.803 RESID 43 (Q): HA 4.597 4.597 4.606 -0.009 RESID 43 (Q): C 173.963 173.963 174.315 -0.352 RESID 43 (Q): CA 54.484 54.484 54.623 -0.139 RESID 43 (Q): CB 32.563 32.563 32.032 0.531 RESID 43 (Q): H 8.524 8.524 8.681 -0.157 RESID 44 (E): N 122.323 122.323 126.679 -4.356 RESID 44 (E): HA 5.087 5.087 4.466 0.621 RESID 44 (E): C 175.650 175.650 175.523 0.127 RESID 44 (E): CA 55.435 55.435 56.067 -0.632 RESID 44 (E): CB 31.538 31.538 30.146 1.392 RESID 44 (E): H 8.751 8.751 8.862 -0.111 RESID 45 (H): N 122.818 122.818 126.221 -3.403 RESID 45 (H): HA 5.389 5.389 5.005 0.384 RESID 45 (H): C 174.918 174.918 174.208 0.710 RESID 45 (H): CA 53.158 53.158 54.833 -1.675 RESID 45 (H): CB 33.390 33.390 31.761 1.629 RESID 45 (H): H 9.202 9.202 9.096 0.106 RESID 46 (R): N 122.260 122.260 123.264 -1.004 RESID 46 (R): HA 5.217 5.217 5.015 0.202 RESID 46 (R): C 176.255 176.255 175.667 0.588 RESID 46 (R): CA 54.844 54.844 55.149 -0.305 RESID 46 (R): CB 32.393 32.393 33.625 -1.232 RESID 46 (R): H 8.847 8.847 8.856 -0.009 RESID 47 (G): N 114.135 114.135 107.445 6.690 RESID 47 (G): C 171.175 171.175 172.155 -0.980 RESID 47 (G): CA 47.672 47.672 45.762 1.910 RESID 47 (G): H 8.210 8.210 8.516 -0.306 RESID 48 (C): N 118.698 118.698 120.139 -1.441 RESID 48 (C): HA 5.192 5.192 5.730 -0.538 RESID 48 (C): C 173.522 173.522 175.779 -2.257 RESID 48 (C): CA 58.600 58.600 55.322 3.278 RESID 48 (C): CB 44.933 44.933 28.414 16.519 RESID 48 (C): H 8.322 8.322 8.181 0.141 RESID 49 (G): N 112.213 112.213 113.987 -1.774 RESID 49 (G): C 170.413 170.413 173.006 -2.593 RESID 49 (G): CA 43.104 43.104 44.299 -1.195 RESID 49 (G): H 8.679 8.679 8.788 -0.109 RESID 50 (N): N 115.420 115.420 121.099 -5.679 RESID 50 (N): HA 4.028 4.028 4.477 -0.449 RESID 50 (N): C 173.574 173.574 176.554 -2.980 RESID 50 (N): CA 54.381 54.381 53.496 0.885 RESID 50 (N): CB 42.721 42.721 38.741 3.980 RESID 50 (N): H 8.103 8.103 7.664 0.439 RESID 51 (L): HA 4.655 4.655 4.251 0.404 RESID 51 (L): C 176.323 176.323 175.553 0.770 RESID 51 (L): CA 54.399 54.399 55.005 -0.606 RESID 51 (L): CB 45.606 45.606 39.691 5.915 RESID 52 (H): N 115.835 115.835 119.861 -4.026 RESID 52 (H): HA 4.987 4.987 4.891 0.096 RESID 52 (H): C 176.442 176.442 174.303 2.139 RESID 52 (H): CA 55.983 55.983 55.783 0.200 RESID 52 (H): CB 26.270 26.270 33.444 -7.174 RESID 52 (H): H 8.904 8.904 8.166 0.738 RESID 53 (R): N 124.169 124.169 123.488 0.681 RESID 53 (R): HA 3.320 3.320 4.480 -1.160 RESID 53 (R): C 177.862 177.862 177.861 0.001 RESID 53 (R): CA 57.358 57.358 57.505 -0.147 RESID 53 (R): CB 29.654 29.654 31.066 -1.412 RESID 53 (R): H 8.876 8.876 8.800 0.076 RESID 54 (E): N 118.465 118.465 121.008 -2.543 RESID 54 (E): HA 4.033 4.033 4.112 -0.079 RESID 54 (E): C 177.704 177.704 178.192 -0.488 RESID 54 (E): CA 58.743 58.743 59.056 -0.313 RESID 54 (E): CB 26.944 26.944 28.003 -1.060 RESID 54 (E): H 9.759 9.759 8.886 0.874 RESID 55 (L): N 120.238 120.238 117.328 2.910 RESID 55 (L): HA 4.056 4.056 4.403 -0.347 RESID 55 (L): C 177.601 177.601 177.023 0.578 RESID 55 (L): CA 55.882 55.882 55.806 0.076 RESID 55 (L): CB 41.225 41.225 42.003 -0.778 RESID 55 (L): H 7.351 7.351 8.047 -0.696 RESID 56 (C): N 115.234 115.234 114.475 0.759 RESID 56 (C): HA 4.261 4.261 4.408 -0.147 RESID 56 (C): C 175.060 175.060 173.560 1.500 RESID 56 (C): CA 55.883 55.883 57.192 -1.309 RESID 56 (C): CB 38.516 38.516 27.355 11.161 RESID 56 (C): H 7.640 7.640 7.536 0.104 RESID 57 (R): N 119.272 119.272 119.253 0.019 RESID 57 (R): HA 4.484 4.484 3.993 0.491 RESID 57 (R): C 176.114 176.114 176.061 0.053 RESID 57 (R): CA 55.323 55.323 55.893 -0.570 RESID 57 (R): CB 31.650 31.650 30.287 1.363 RESID 57 (R): H 7.626 7.626 7.381 0.245 RESID 58 (G): N 108.813 108.813 109.049 -0.236 RESID 58 (G): C 173.663 173.663 174.704 -1.041 RESID 58 (G): CA 45.357 45.357 46.208 -0.851 RESID 58 (G): H 8.139 8.139 8.241 -0.102 RESID 59 (R): N 121.042 121.042 120.300 0.742 RESID 59 (R): HA 4.756 4.756 4.880 -0.124 RESID 59 (R): C 174.784 174.784 173.890 0.894 RESID 59 (R): CA 53.834 53.834 52.078 1.756 RESID 59 (R): CB 30.716 30.716 30.675 0.041 RESID 59 (R): H 8.216 8.216 8.467 -0.251 RESID 60 (P): HA 4.474 4.474 4.705 -0.231 RESID 60 (P): C 176.726 176.726 176.132 0.594 RESID 60 (P): CA 63.849 63.849 63.074 0.775 RESID 60 (P): CB 31.909 31.909 30.603 1.306 RESID 61 (T): N 110.945 110.945 115.672 -4.727 RESID 61 (T): HA 4.426 4.426 4.379 0.047 RESID 61 (T): C 174.238 174.238 174.019 0.219 RESID 61 (T): CA 61.219 61.219 59.815 1.404 RESID 61 (T): CB 70.449 70.449 69.603 0.845 RESID 61 (T): H 7.940 7.940 7.371 0.569 RESID 62 (E): N 119.936 119.936 120.907 -0.971 RESID 62 (E): HA 4.170 4.170 4.306 -0.136 RESID 62 (E): C 175.889 175.889 177.023 -1.134 RESID 62 (E): CA 57.090 57.090 57.243 -0.153 RESID 62 (E): CB 30.109 30.109 29.892 0.216 RESID 62 (E): H 8.342 8.342 8.719 -0.377 RESID 63 (F): N 117.934 117.934 117.106 0.828 RESID 63 (F): HA 4.599 4.599 4.741 -0.142 RESID 63 (F): C 175.367 175.367 174.067 1.300 RESID 63 (F): CA 58.150 58.150 56.313 1.837 RESID 63 (F): CB 39.511 39.511 39.005 0.506 RESID 63 (F): H 8.137 8.137 7.186 0.951 RESID 64 (V): N 120.294 120.294 122.544 -2.250 RESID 64 (V): HA 4.383 4.383 4.536 -0.153 RESID 64 (V): C 174.649 174.649 174.035 0.614 RESID 64 (V): CA 62.287 62.287 61.350 0.937 RESID 64 (V): CB 33.405 33.405 33.314 0.091 RESID 64 (V): H 7.792 7.792 6.962 0.830 RESID 65 (N): N 121.166 121.166 127.809 -6.643 RESID 65 (N): HA 4.897 4.897 4.633 0.264 RESID 65 (N): C 173.716 173.716 174.429 -0.713 RESID 65 (N): CA 52.908 52.908 50.622 2.286 RESID 65 (N): CB 40.357 40.357 37.044 3.313 RESID 65 (N): H 8.455 8.455 8.062 0.393 RESID 66 (H): N 121.303 121.303 119.066 2.237 RESID 66 (H): HA 5.051 5.051 4.868 0.183 RESID 66 (H): C 172.730 172.730 174.736 -2.006 RESID 66 (H): CA 55.764 55.764 54.882 0.882 RESID 66 (H): CB 31.856 31.856 27.748 4.108 RESID 66 (H): H 8.128 8.128 7.084 1.044 RESID 67 (Y): N 125.626 125.626 126.452 -0.826 RESID 67 (Y): HA 4.937 4.937 4.756 0.181 RESID 67 (Y): C 174.178 174.178 173.381 0.797 RESID 67 (Y): CA 57.181 57.181 57.721 -0.540 RESID 67 (Y): CB 42.147 42.147 41.604 0.543 RESID 67 (Y): H 9.065 9.065 8.837 0.228 RESID 68 (C): N 123.801 123.801 122.479 1.322 RESID 68 (C): HA 5.799 5.799 5.416 0.383 RESID 68 (C): C 171.347 171.347 173.300 -1.953 RESID 68 (C): CA 51.895 51.895 56.862 -4.967 RESID 68 (C): CB 45.198 45.198 29.913 15.285 RESID 68 (C): H 7.902 7.902 7.688 0.214 RESID 69 (C): N 115.715 115.715 119.703 -3.988 RESID 69 (C): HA 4.782 4.782 4.601 0.181 RESID 69 (C): C 173.552 173.552 172.851 0.701 RESID 69 (C): CA 54.996 54.996 57.865 -2.869 RESID 69 (C): CB 44.900 44.900 30.926 13.974 RESID 69 (C): H 8.843 8.843 8.698 0.145 RESID 70 (D): N 120.487 120.487 122.648 -2.161 RESID 70 (D): HA 5.164 5.164 5.063 0.101 RESID 70 (D): C 174.507 174.507 174.473 0.034 RESID 70 (D): CA 54.827 54.827 54.506 0.321 RESID 70 (D): CB 42.481 42.481 41.859 0.622 RESID 70 (D): H 8.531 8.531 8.811 -0.280 RESID 71 (S): N 113.179 113.179 114.519 -1.340 RESID 71 (S): HA 4.896 4.896 4.856 0.040 RESID 71 (S): C 173.387 173.387 173.103 0.284 RESID 71 (S): CA 57.709 57.709 56.739 0.970 RESID 71 (S): CB 66.587 66.587 66.567 0.020 RESID 71 (S): H 7.641 7.641 7.609 0.032 RESID 72 (H): N 119.348 119.348 120.556 -1.208 RESID 72 (H): HA 4.538 4.538 4.593 -0.055 RESID 72 (H): C 176.173 176.173 176.093 0.080 RESID 72 (H): CA 58.734 58.734 55.911 2.823 RESID 72 (H): CB 31.776 31.776 30.100 1.676 RESID 72 (H): H 8.308 8.308 8.745 -0.437 RESID 73 (L): N 123.124 123.124 120.086 3.038 RESID 73 (L): HA 3.768 3.768 3.923 -0.155 RESID 73 (L): C 178.572 178.572 176.258 2.314 RESID 73 (L): CA 56.602 56.602 55.435 1.167 RESID 73 (L): CB 40.002 40.002 39.036 0.966 RESID 73 (L): H 9.769 9.769 9.045 0.724 RESID 74 (C): N 116.789 116.789 118.156 -1.367 RESID 74 (C): HA 4.422 4.422 4.613 -0.191 RESID 74 (C): C 174.644 174.644 176.467 -1.823 RESID 74 (C): CA 58.560 58.560 59.208 -0.648 RESID 74 (C): CB 44.268 44.268 28.427 15.841 RESID 74 (C): H 8.488 8.488 8.308 0.180 RESID 75 (N): N 118.193 118.193 119.783 -1.590 RESID 75 (N): HA 4.418 4.418 4.638 -0.220 RESID 75 (N): C 175.216 175.216 175.582 -0.366 RESID 75 (N): CA 52.578 52.578 55.243 -2.665 RESID 75 (N): CB 37.613 37.613 37.965 -0.352 RESID 75 (N): H 8.432 8.432 8.039 0.393 RESID 76 (H): N 120.329 120.329 119.540 0.789 RESID 76 (H): HA 4.167 4.167 4.902 -0.735 RESID 76 (H): C 174.631 174.631 174.677 -0.046 RESID 76 (H): CA 59.328 59.328 55.593 3.735 RESID 76 (H): CB 29.708 29.708 28.631 1.077 RESID 76 (H): H 7.768 7.768 8.297 -0.529 RESID 77 (N): N 115.167 115.167 113.475 1.692 RESID 77 (N): HA 4.558 4.558 4.562 -0.004 RESID 77 (N): C 174.522 174.522 174.351 0.171 RESID 77 (N): CA 52.864 52.864 52.984 -0.120 RESID 77 (N): CB 38.719 38.719 38.887 -0.168 RESID 77 (N): H 8.457 8.457 7.773 0.684 RESID 78 (V): N 119.202 119.202 122.239 -3.037 RESID 78 (V): HA 3.843 3.843 4.039 -0.196 RESID 78 (V): C 174.709 174.709 174.451 0.258 RESID 78 (V): CA 62.643 62.643 63.099 -0.456 RESID 78 (V): CB 33.309 33.309 33.670 -0.361 RESID 78 (V): H 6.691 6.691 7.201 -0.510 RESID 79 (S): HA 4.846 4.846 4.499 0.347 RESID 79 (S): C 174.082 174.082 173.781 0.301 RESID 79 (S): CA 56.222 56.222 57.188 -0.966 RESID 79 (S): CB 64.855 64.855 61.674 3.181 RESID 80 (L): N 126.815 126.815 117.784 9.031 RESID 80 (L): HA 4.360 4.360 4.520 -0.160 RESID 80 (L): C 176.897 176.897 176.457 0.440 RESID 80 (L): CA 54.300 54.300 54.569 -0.269 RESID 80 (L): CB 42.671 42.671 42.757 -0.086 RESID 80 (L): H 9.623 9.623 7.601 2.022 RESID 81 (V): N 117.921 117.921 120.875 -2.954 RESID 81 (V): HA 3.944 3.944 4.036 -0.092 RESID 81 (V): C 175.889 175.889 176.096 -0.207 RESID 81 (V): CA 62.536 62.536 62.065 0.471 RESID 81 (V): CB 32.869 32.869 32.727 0.142 RESID 81 (V): H 7.824 7.824 7.511 0.313 RESID 82 (L): N 124.533 124.533 130.780 -6.247 RESID 82 (L): HA 4.291 4.291 4.254 0.037 RESID 82 (L): C 177.197 177.197 175.917 1.280 RESID 82 (L): CA 55.131 55.131 55.564 -0.433 RESID 82 (L): CB 42.291 42.291 40.035 2.256 RESID 82 (L): H 8.059 8.059 8.576 -0.517 RESID 83 (E): N 120.926 120.926 122.986 -2.060 RESID 83 (E): HA 4.182 4.182 4.636 -0.454 RESID 83 (E): C 175.897 175.897 175.738 0.159 RESID 83 (E): CA 56.515 56.515 53.356 3.159 RESID 83 (E): CB 30.167 30.167 33.355 -3.188 RESID 83 (E): H 8.047 8.047 7.641 0.406 RESID 84 (A): N 124.350 124.350 123.060 1.290 RESID 84 (A): HA 4.304 4.304 4.138 0.166 RESID 84 (A): C 177.704 177.704 177.985 -0.281 RESID 84 (A): CA 52.535 52.535 53.030 -0.495 RESID 84 (A): CB 19.334 19.334 19.029 0.305 RESID 84 (A): H 8.162 8.162 8.446 -0.284 RESID 85 (T): N 112.934 112.934 119.582 -6.648 RESID 85 (T): HA 4.264 4.264 4.225 0.039 RESID 85 (T): C 174.231 174.231 174.004 0.227 RESID 85 (T): CA 61.831 61.831 63.104 -1.273 RESID 85 (T): CB 69.955 69.955 67.749 2.206 RESID 85 (T): H 7.981 7.981 8.402 -0.421 RESID 86 (Q): N 123.516 123.516 123.313 0.203 RESID 86 (Q): HA 4.610 4.610 4.551 0.059 RESID 86 (Q): C 173.352 173.352 172.910 0.442 RESID 86 (Q): CA 53.606 53.606 53.010 0.596 RESID 86 (Q): CB 29.094 29.094 29.956 -0.862 RESID 86 (Q): H 8.217 8.217 7.575 0.642 RESID 88 (P): HA 4.413 4.413 4.543 -0.130 RESID 88 (P): C 176.930 176.930 175.510 1.420 RESID 88 (P): CA 63.105 63.105 62.465 0.640 RESID 88 (P): CB 32.160 32.160 32.687 -0.527 RESID 89 (S): N 116.298 116.298 116.956 -0.658 RESID 89 (S): HA 4.419 4.419 4.774 -0.355 RESID 89 (S): C 174.469 174.469 173.308 1.161 RESID 89 (S): CA 58.378 58.378 57.889 0.489 RESID 89 (S): CB 63.995 63.995 64.517 -0.522 RESID 89 (S): H 8.358 8.358 8.103 0.255 RESID 90 (E): N 122.340 122.340 124.477 -2.137 RESID 90 (E): HA 4.647 4.647 3.897 0.750 RESID 90 (E): C 175.971 175.971 174.990 0.981 RESID 90 (E): CA 56.350 56.350 57.510 -1.159 RESID 90 (E): CB 30.349 30.349 29.420 0.929 RESID 90 (E): H 8.338 8.338 8.989 -0.651 RESID 91 (Q): N 122.043 122.043 123.247 -1.204 RESID 91 (Q): HA 4.603 4.603 4.853 -0.250 RESID 91 (Q): C 173.879 173.879 173.517 0.362 RESID 91 (Q): CA 53.624 53.624 52.321 1.303 RESID 91 (Q): CB 29.090 29.090 31.038 -1.948 RESID 91 (Q): H 8.317 8.317 9.191 -0.874 RESID 92 (P): HA 4.417 4.417 4.384 0.033 RESID 92 (P): C 177.488 177.488 176.495 0.993 RESID 92 (P): CA 63.383 63.383 62.502 0.881 RESID 92 (P): CB 32.153 32.153 31.501 0.652 RESID 93 (G): N 109.201 109.201 113.297 -4.096 RESID 93 (G): C 174.619 174.619 173.807 0.812 RESID 93 (G): CA 45.343 45.343 44.467 0.876 RESID 93 (G): H 8.480 8.480 7.861 0.620 RESID 94 (T): N 112.828 112.828 118.111 -5.283 RESID 94 (T): HA 4.356 4.356 4.278 0.078 RESID 94 (T): C 174.510 174.510 174.776 -0.266 RESID 94 (T): CA 61.816 61.816 63.501 -1.685 RESID 94 (T): CB 69.913 69.913 69.197 0.716 RESID 94 (T): H 8.044 8.044 8.452 -0.408 RESID 95 (D): N 122.173 122.173 125.296 -3.123 RESID 95 (D): HA 4.606 4.606 4.370 0.236 RESID 95 (D): C 176.584 176.584 176.623 -0.039 RESID 95 (D): CA 54.631 54.631 55.893 -1.262 RESID 95 (D): CB 41.067 41.067 40.572 0.495 RESID 95 (D): H 8.413 8.413 9.166 -0.753 RESID 96 (G): N 109.220 109.220 106.288 2.932 RESID 96 (G): C 173.454 173.454 174.072 -0.618 RESID 96 (G): CA 45.665 45.665 45.895 -0.230 RESID 96 (G): H 8.290 8.290 7.734 0.556 N HA C CA CB H RESID 3 (V): 0.244 0.073 0.112 0.344 -0.470 0.080 RESID 4 (K): 3.804 -0.028 -0.426 0.177 0.935 -0.056 RESID 5 (P): ----- -0.038 1.089 0.131 0.279 ----- RESID 6 (S): 0.834 0.078 1.766 0.277 0.842 0.423 RESID 7 (R): 2.031 -0.097 1.041 0.489 -1.199 0.737 RESID 8 (G): -3.056 ----- -1.013 -1.351 ----- -0.036 RESID 9 (P): ----- -0.110 0.705 0.920 2.308 ----- RESID 10 (L): -0.603 0.321 -0.822 -0.761 2.659 0.139 RESID 11 (V): -4.834 0.159 -1.495 -0.697 3.027 0.973 RESID 12 (T): -3.605 0.045 -1.026 -1.294 -0.401 0.245 RESID 13 (C): 0.467 -0.049 -0.711 -5.783 10.136 -0.153 RESID 14 (T): 1.949 -0.081 -1.481 2.460 1.638 0.199 RESID 15 (C): 2.737 0.214 -0.105 -2.452 8.692 -0.101 RESID 16 (E): 2.191 -0.126 -1.969 0.239 0.428 0.730 RESID 17 (S): 6.481 0.460 1.042 -2.287 1.009 -0.917 RESID 18 (P): ----- -0.142 -0.691 0.496 -0.090 ----- RESID 19 (H): -4.235 0.005 0.398 -2.088 -0.791 0.067 RESID 20 (C): 1.866 -0.317 0.473 -0.199 11.307 -0.587 RESID 21 (K): 1.507 0.080 -0.880 -0.126 1.534 0.125 RESID 22 (G): 0.960 ----- -1.110 -1.135 ----- 0.185 RESID 23 (P): ----- 0.100 1.959 0.651 -0.540 ----- RESID 24 (T): -0.635 0.524 -0.767 -0.865 1.511 -0.236 RESID 25 (C): -3.167 0.010 -1.081 -4.411 15.733 0.258 RESID 26 (R): -4.007 0.473 1.683 -0.582 2.563 0.085 RESID 27 (G): 1.408 ----- -3.113 0.508 ----- 0.570 RESID 28 (A): 1.892 -0.048 1.290 2.345 -0.738 -0.640 RESID 29 (W): -1.517 -0.109 -0.459 4.125 0.157 0.703 RESID 30 (C): -5.468 0.420 1.634 -6.827 10.879 0.578 RESID 31 (T): -8.924 0.266 3.225 0.058 1.820 -0.373 RESID 32 (V): 2.303 -0.255 -0.299 4.088 -0.040 -0.369 RESID 33 (V): 5.496 0.151 -0.100 -0.928 1.334 0.789 RESID 34 (L): -1.585 0.113 -0.192 0.197 1.793 -1.114 RESID 35 (V): -2.766 0.108 -1.349 -1.152 4.074 -0.284 RESID 36 (R): -1.123 0.117 -1.455 -0.383 1.921 -0.482 RESID 37 (E): 5.087 0.570 0.185 -3.686 2.812 -0.196 RESID 38 (E): 2.881 0.042 1.354 2.293 -0.622 0.584 RESID 39 (G): 0.089 ----- 0.177 -0.251 ----- 0.316 RESID 40 (R): -1.496 0.137 0.810 -1.859 -0.020 -0.564 RESID 41 (H): 1.580 -0.008 0.323 1.644 -2.879 0.387 RESID 42 (P): ----- 0.304 0.026 -0.127 0.654 ----- RESID 43 (Q): -3.803 -0.009 -0.352 -0.139 0.531 -0.157 RESID 44 (E): -4.356 0.621 0.127 -0.632 1.392 -0.111 RESID 45 (H): -3.403 0.384 0.710 -1.675 1.629 0.106 RESID 46 (R): -1.004 0.202 0.588 -0.305 -1.232 -0.009 RESID 47 (G): 6.690 ----- -0.980 1.910 ----- -0.306 RESID 48 (C): -1.441 -0.538 -2.257 3.278 16.519 0.141 RESID 49 (G): -1.774 ----- -2.593 -1.195 ----- -0.109 RESID 50 (N): -5.679 -0.449 -2.980 0.885 3.980 0.439 RESID 51 (L): ----- 0.404 0.770 -0.606 5.915 ----- RESID 52 (H): -4.026 0.096 2.139 0.200 -7.174 0.738 RESID 53 (R): 0.681 -1.160 0.001 -0.147 -1.412 0.076 RESID 54 (E): -2.543 -0.079 -0.488 -0.313 -1.060 0.874 RESID 55 (L): 2.910 -0.347 0.578 0.076 -0.778 -0.696 RESID 56 (C): 0.759 -0.147 1.500 -1.309 11.161 0.104 RESID 57 (R): 0.019 0.491 0.053 -0.570 1.363 0.245 RESID 58 (G): -0.236 ----- -1.041 -0.851 ----- -0.102 RESID 59 (R): 0.742 -0.124 0.894 1.756 0.041 -0.251 RESID 60 (P): ----- -0.231 0.594 0.775 1.306 ----- RESID 61 (T): -4.727 0.047 0.219 1.404 0.845 0.569 RESID 62 (E): -0.971 -0.136 -1.134 -0.153 0.216 -0.377 RESID 63 (F): 0.828 -0.142 1.300 1.837 0.506 0.951 RESID 64 (V): -2.250 -0.153 0.614 0.937 0.091 0.830 RESID 65 (N): -6.643 0.264 -0.713 2.286 3.313 0.393 RESID 66 (H): 2.237 0.183 -2.006 0.882 4.108 1.044 RESID 67 (Y): -0.826 0.181 0.797 -0.540 0.543 0.228 RESID 68 (C): 1.322 0.383 -1.953 -4.967 15.285 0.214 RESID 69 (C): -3.988 0.181 0.701 -2.869 13.974 0.145 RESID 70 (D): -2.161 0.101 0.034 0.321 0.622 -0.280 RESID 71 (S): -1.340 0.040 0.284 0.970 0.020 0.032 RESID 72 (H): -1.208 -0.055 0.080 2.823 1.676 -0.437 RESID 73 (L): 3.038 -0.155 2.314 1.167 0.966 0.724 RESID 74 (C): -1.367 -0.191 -1.823 -0.648 15.841 0.180 RESID 75 (N): -1.590 -0.220 -0.366 -2.665 -0.352 0.393 RESID 76 (H): 0.789 -0.735 -0.046 3.735 1.077 -0.529 RESID 77 (N): 1.692 -0.004 0.171 -0.120 -0.168 0.684 RESID 78 (V): -3.037 -0.196 0.258 -0.456 -0.361 -0.510 RESID 79 (S): ----- 0.347 0.301 -0.966 3.181 ----- RESID 80 (L): 9.031 -0.160 0.440 -0.269 -0.086 2.022 RESID 81 (V): -2.954 -0.092 -0.207 0.471 0.142 0.313 RESID 82 (L): -6.247 0.037 1.280 -0.433 2.256 -0.517 RESID 83 (E): -2.060 -0.454 0.159 3.159 -3.188 0.406 RESID 84 (A): 1.290 0.166 -0.281 -0.495 0.305 -0.284 RESID 85 (T): -6.648 0.039 0.227 -1.273 2.206 -0.421 RESID 86 (Q): 0.203 0.059 0.442 0.596 -0.862 0.642 RESID 88 (P): ----- -0.130 1.420 0.640 -0.527 ----- RESID 89 (S): -0.658 -0.355 1.161 0.489 -0.522 0.255 RESID 90 (E): -2.137 0.750 0.981 -1.159 0.929 -0.651 RESID 91 (Q): -1.204 -0.250 0.362 1.303 -1.948 -0.874 RESID 92 (P): ----- 0.033 0.993 0.881 0.652 ----- RESID 93 (G): -4.096 ----- 0.812 0.876 ----- 0.620 RESID 94 (T): -5.283 0.078 -0.266 -1.685 0.716 -0.408 RESID 95 (D): -3.123 0.236 -0.039 -1.262 0.495 -0.753 RESID 96 (G): 2.932 ----- -0.618 -0.230 ----- 0.556 DATA CS_STAT_INFO N RMS: 3.327 ppm Count: 83 Average Difference: 0.709 +/- 3.271 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 103 Average Difference: 0.001 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.154 ppm Count: 94 Average Difference: -0.017 +/- 1.160 ppm DATA CS_STAT_INFO CA RMS: 1.859 ppm Count: 94 Average Difference: 0.128 +/- 1.865 ppm DATA CS_STAT_INFO CB RMS: 4.881 ppm Count: 85 Average Difference: -2.079 +/- 4.442 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 83 Average Difference: -0.099 +/- 0.536 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.409 4.409 4.743 -0.334 RESID 2 (P): C 176.726 176.726 176.421 0.305 RESID 2 (P): CA 63.021 63.021 62.802 0.219 RESID 2 (P): CB 32.135 32.135 32.047 0.088 RESID 3 (V): N 120.494 120.494 120.738 -0.244 RESID 3 (V): HA 3.994 3.994 4.419 -0.425 RESID 3 (V): C 175.979 175.979 175.614 0.365 RESID 3 (V): CA 62.467 62.467 60.463 2.004 RESID 3 (V): CB 32.545 32.545 33.306 -0.762 RESID 3 (V): H 8.140 8.140 8.047 0.093 RESID 4 (K): N 126.411 126.411 123.306 3.105 RESID 4 (K): HA 4.584 4.584 4.499 0.085 RESID 4 (K): C 174.350 174.350 174.942 -0.592 RESID 4 (K): CA 54.055 54.055 53.599 0.457 RESID 4 (K): CB 32.579 32.579 32.358 0.221 RESID 4 (K): H 8.276 8.276 8.400 -0.124 RESID 5 (P): HA 4.425 4.425 4.382 0.043 RESID 5 (P): C 176.929 176.929 175.681 1.248 RESID 5 (P): CA 63.195 63.195 63.547 -0.352 RESID 5 (P): CB 32.088 32.088 29.927 2.161 RESID 6 (S): N 115.564 115.564 113.529 2.035 RESID 6 (S): HA 4.379 4.379 4.389 -0.010 RESID 6 (S): C 174.458 174.458 173.410 1.048 RESID 6 (S): CA 58.418 58.418 58.491 -0.073 RESID 6 (S): CB 63.981 63.981 64.963 -0.982 RESID 6 (S): H 8.283 8.283 8.422 -0.140 RESID 7 (R): N 122.599 122.599 124.984 -2.385 RESID 7 (R): HA 4.424 4.424 3.711 0.713 RESID 7 (R): C 176.216 176.216 175.779 0.437 RESID 7 (R): CA 56.083 56.083 56.226 -0.143 RESID 7 (R): CB 31.142 31.142 27.910 3.232 RESID 7 (R): H 8.321 8.321 7.645 0.676 RESID 8 (G): N 110.092 110.092 108.426 1.666 RESID 8 (G): C 171.536 171.536 172.176 -0.640 RESID 8 (G): CA 44.474 44.474 44.409 0.065 RESID 8 (G): H 8.248 8.248 8.201 0.047 RESID 9 (P): HA 4.425 4.425 4.542 -0.117 RESID 9 (P): C 176.675 176.675 175.988 0.687 RESID 9 (P): CA 63.200 63.200 62.038 1.162 RESID 9 (P): CB 32.242 32.242 32.979 -0.737 RESID 10 (L): N 120.335 120.335 123.198 -2.863 RESID 10 (L): HA 4.515 4.515 4.842 -0.327 RESID 10 (L): C 176.413 176.413 177.230 -0.817 RESID 10 (L): CA 54.400 54.400 54.188 0.212 RESID 10 (L): CB 43.946 43.946 41.031 2.915 RESID 10 (L): H 8.018 8.018 8.384 -0.366 RESID 11 (V): N 120.543 120.543 120.703 -0.160 RESID 11 (V): HA 4.455 4.455 4.520 -0.065 RESID 11 (V): C 174.141 174.141 175.498 -1.357 RESID 11 (V): CA 60.268 60.268 59.974 0.294 RESID 11 (V): CB 35.006 35.006 34.887 0.119 RESID 11 (V): H 9.111 9.111 7.751 1.360 RESID 12 (T): N 120.707 120.707 122.757 -2.050 RESID 12 (T): HA 4.883 4.883 4.497 0.386 RESID 12 (T): C 173.103 173.103 173.903 -0.800 RESID 12 (T): CA 62.760 62.760 63.319 -0.559 RESID 12 (T): CB 69.037 69.037 68.990 0.047 RESID 12 (T): H 8.886 8.886 8.576 0.310 RESID 13 (C): N 124.651 124.651 125.647 -0.996 RESID 13 (C): HA 4.882 4.882 4.907 -0.025 RESID 13 (C): C 174.463 174.463 175.131 -0.668 RESID 13 (C): CA 52.122 52.122 58.101 -5.979 RESID 13 (C): CB 42.407 42.407 31.147 11.260 RESID 13 (C): H 9.165 9.165 9.286 -0.121 RESID 14 (T): N 121.496 121.496 119.492 2.004 RESID 14 (T): HA 4.001 4.001 4.040 -0.039 RESID 14 (T): C 172.453 172.453 173.979 -1.526 RESID 14 (T): CA 66.024 66.024 64.253 1.771 RESID 14 (T): CB 69.319 69.319 68.992 0.327 RESID 14 (T): H 8.931 8.931 8.709 0.222 RESID 15 (C): N 129.296 129.296 128.449 0.847 RESID 15 (C): HA 5.034 5.034 5.361 -0.327 RESID 15 (C): C 174.111 174.111 173.924 0.187 RESID 15 (C): CA 57.007 57.007 57.369 -0.362 RESID 15 (C): CB 37.153 37.153 27.446 9.707 RESID 15 (C): H 8.227 8.227 9.165 -0.938 RESID 16 (E): N 127.625 127.625 127.159 0.466 RESID 16 (E): HA 4.513 4.513 4.573 -0.060 RESID 16 (E): C 173.185 173.185 175.923 -2.738 RESID 16 (E): CA 56.082 56.082 54.762 1.320 RESID 16 (E): CB 32.050 32.050 28.871 3.179 RESID 16 (E): H 9.106 9.106 9.002 0.104 RESID 17 (S): N 123.384 123.384 117.047 6.337 RESID 17 (S): HA 4.503 4.503 4.050 0.453 RESID 17 (S): C 172.946 172.946 171.590 1.356 RESID 17 (S): CA 57.341 57.341 59.622 -2.281 RESID 17 (S): CB 63.379 63.379 61.660 1.719 RESID 17 (S): H 7.770 7.770 8.173 -0.403 RESID 18 (P): HA 4.352 4.352 4.455 -0.103 RESID 18 (P): C 176.600 176.600 176.971 -0.371 RESID 18 (P): CA 64.427 64.427 63.616 0.811 RESID 18 (P): CB 32.007 32.007 32.073 -0.066 RESID 19 (H): N 113.110 113.110 115.559 -2.449 RESID 19 (H): HA 4.678 4.678 4.727 -0.049 RESID 19 (H): C 175.396 175.396 174.842 0.554 RESID 19 (H): CA 55.029 55.029 56.285 -1.256 RESID 19 (H): CB 29.408 29.408 30.025 -0.617 RESID 19 (H): H 7.898 7.898 7.938 -0.040 RESID 20 (C): N 119.283 119.283 116.420 2.863 RESID 20 (C): HA 4.364 4.364 4.705 -0.341 RESID 20 (C): C 174.956 174.956 174.401 0.555 RESID 20 (C): CA 57.764 57.764 56.960 0.804 RESID 20 (C): CB 42.002 42.002 31.888 10.114 RESID 20 (C): H 7.305 7.305 7.718 -0.413 RESID 21 (K): N 124.199 124.199 120.333 3.866 RESID 21 (K): HA 4.403 4.403 4.203 0.200 RESID 21 (K): C 175.650 175.650 177.077 -1.427 RESID 21 (K): CA 56.112 56.112 58.361 -2.249 RESID 21 (K): CB 32.166 32.166 32.321 -0.155 RESID 21 (K): H 8.851 8.851 8.772 0.079 RESID 22 (G): N 108.943 108.943 106.455 2.488 RESID 22 (G): C 171.467 171.467 172.907 -1.440 RESID 22 (G): CA 44.437 44.437 45.485 -1.048 RESID 22 (G): H 7.768 7.768 8.135 -0.367 RESID 23 (P): HA 4.814 4.814 4.766 0.048 RESID 23 (P): C 177.578 177.578 175.926 1.652 RESID 23 (P): CA 64.210 64.210 64.156 0.054 RESID 23 (P): CB 32.385 32.385 32.144 0.241 RESID 24 (T): N 108.931 108.931 109.625 -0.694 RESID 24 (T): HA 5.358 5.358 5.067 0.291 RESID 24 (T): C 173.043 173.043 173.868 -0.825 RESID 24 (T): CA 59.041 59.041 60.454 -1.413 RESID 24 (T): CB 73.255 73.255 71.883 1.372 RESID 24 (T): H 7.599 7.599 7.992 -0.393 RESID 25 (C): N 115.152 115.152 118.277 -3.125 RESID 25 (C): HA 4.866 4.866 4.912 -0.046 RESID 25 (C): C 171.952 171.952 173.181 -1.229 RESID 25 (C): CA 53.487 53.487 57.304 -3.817 RESID 25 (C): CB 46.385 46.385 30.984 15.401 RESID 25 (C): H 8.872 8.872 8.926 -0.054 RESID 26 (R): N 119.551 119.551 124.513 -4.962 RESID 26 (R): HA 5.577 5.577 5.326 0.251 RESID 26 (R): C 176.621 176.621 176.322 0.299 RESID 26 (R): CA 54.125 54.125 56.713 -2.588 RESID 26 (R): CB 32.588 32.588 31.544 1.044 RESID 26 (R): H 8.481 8.481 8.720 -0.239 RESID 27 (G): N 111.192 111.192 111.220 -0.028 RESID 27 (G): C 170.250 170.250 172.425 -2.175 RESID 27 (G): CA 45.133 45.133 45.911 -0.778 RESID 27 (G): H 8.866 8.866 8.833 0.033 RESID 28 (A): N 123.763 123.763 122.154 1.609 RESID 28 (A): HA 4.413 4.413 4.900 -0.487 RESID 28 (A): C 177.525 177.525 175.652 1.873 RESID 28 (A): CA 54.717 54.717 51.654 3.063 RESID 28 (A): CB 19.214 19.214 20.711 -1.497 RESID 28 (A): H 7.732 7.732 8.381 -0.649 RESID 29 (W): N 112.576 112.576 114.667 -2.091 RESID 29 (W): HA 4.640 4.640 4.787 -0.147 RESID 29 (W): C 172.901 172.901 173.577 -0.676 RESID 29 (W): CA 57.762 57.762 53.772 3.990 RESID 29 (W): CB 29.606 29.606 29.536 0.070 RESID 29 (W): H 7.830 7.830 7.069 0.761 RESID 30 (C): N 116.421 116.421 121.279 -4.858 RESID 30 (C): HA 5.894 5.894 5.674 0.220 RESID 30 (C): C 176.719 176.719 175.434 1.285 RESID 30 (C): CA 51.697 51.697 58.290 -6.593 RESID 30 (C): CB 38.255 38.255 27.584 10.671 RESID 30 (C): H 9.319 9.319 9.111 0.208 RESID 31 (T): N 110.073 110.073 118.355 -8.282 RESID 31 (T): HA 5.917 5.917 5.273 0.644 RESID 31 (T): C 177.249 177.249 174.436 2.813 RESID 31 (T): CA 59.845 59.845 60.257 -0.412 RESID 31 (T): CB 72.586 72.586 70.191 2.395 RESID 31 (T): H 8.936 8.936 9.367 -0.431 RESID 32 (V): N 122.685 122.685 122.501 0.184 RESID 32 (V): HA 4.762 4.762 5.186 -0.424 RESID 32 (V): C 173.813 173.813 174.152 -0.339 RESID 32 (V): CA 63.719 63.719 59.889 3.830 RESID 32 (V): CB 34.872 34.872 34.615 0.257 RESID 32 (V): H 8.841 8.841 9.258 -0.417 RESID 33 (V): N 124.915 124.915 121.192 3.723 RESID 33 (V): HA 4.787 4.787 5.102 -0.315 RESID 33 (V): C 174.014 174.014 174.388 -0.374 RESID 33 (V): CA 60.462 60.462 60.342 0.120 RESID 33 (V): CB 35.688 35.688 34.635 1.053 RESID 33 (V): H 9.047 9.047 9.181 -0.134 RESID 34 (L): N 127.771 127.771 129.366 -1.595 RESID 34 (L): HA 4.889 4.889 4.921 -0.032 RESID 34 (L): C 175.433 175.433 175.484 -0.051 RESID 34 (L): CA 54.015 54.015 53.611 0.404 RESID 34 (L): CB 44.427 44.427 43.885 0.542 RESID 34 (L): H 8.450 8.450 7.969 0.481 RESID 35 (V): N 125.904 125.904 128.304 -2.400 RESID 35 (V): HA 4.376 4.376 4.023 0.353 RESID 35 (V): C 175.098 175.098 174.922 0.176 RESID 35 (V): CA 61.301 61.301 62.467 -1.166 RESID 35 (V): CB 34.190 34.190 30.872 3.318 RESID 35 (V): H 8.868 8.868 8.824 0.044 RESID 36 (R): N 127.282 127.282 129.101 -1.819 RESID 36 (R): HA 4.516 4.516 4.254 0.262 RESID 36 (R): C 175.068 175.068 175.187 -0.119 RESID 36 (R): CA 55.524 55.524 54.577 0.947 RESID 36 (R): CB 31.603 31.603 28.716 2.887 RESID 36 (R): H 8.665 8.665 8.187 0.478 RESID 37 (E): N 124.628 124.628 124.424 0.204 RESID 37 (E): HA 4.398 4.398 4.291 0.107 RESID 37 (E): C 175.762 175.762 175.165 0.597 RESID 37 (E): CA 55.477 55.477 55.605 -0.128 RESID 37 (E): CB 31.724 31.724 29.972 1.752 RESID 37 (E): H 8.458 8.458 8.214 0.244 RESID 38 (E): N 123.236 123.236 126.308 -3.072 RESID 38 (E): HA 4.028 4.028 4.109 -0.081 RESID 38 (E): C 177.354 177.354 176.184 1.170 RESID 38 (E): CA 57.924 57.924 56.643 1.281 RESID 38 (E): CB 29.270 29.270 28.808 0.462 RESID 38 (E): H 8.628 8.628 8.156 0.472 RESID 39 (G): N 111.764 111.764 113.636 -1.872 RESID 39 (G): C 173.954 173.954 174.414 -0.460 RESID 39 (G): CA 45.592 45.592 45.336 0.256 RESID 39 (G): H 8.670 8.670 8.116 0.554 RESID 40 (R): N 118.313 118.313 121.139 -2.826 RESID 40 (R): HA 4.589 4.589 4.417 0.172 RESID 40 (R): C 175.874 175.874 175.902 -0.028 RESID 40 (R): CA 54.585 54.585 56.243 -1.658 RESID 40 (R): CB 32.502 32.502 31.759 0.743 RESID 40 (R): H 7.905 7.905 8.307 -0.402 RESID 41 (H): N 120.013 120.013 118.636 1.377 RESID 41 (H): HA 4.855 4.855 4.936 -0.081 RESID 41 (H): C 173.290 173.290 173.159 0.131 RESID 41 (H): CA 54.206 54.206 53.036 1.170 RESID 41 (H): CB 28.189 28.189 30.146 -1.957 RESID 41 (H): H 8.512 8.512 8.354 0.158 RESID 42 (P): HA 4.640 4.640 5.044 -0.404 RESID 42 (P): C 175.777 175.777 176.157 -0.380 RESID 42 (P): CA 63.520 63.520 62.474 1.046 RESID 42 (P): CB 32.493 32.493 31.539 0.954 RESID 43 (Q): N 120.474 120.474 124.757 -4.283 RESID 43 (Q): HA 4.597 4.597 4.464 0.133 RESID 43 (Q): C 173.963 173.963 174.628 -0.665 RESID 43 (Q): CA 54.484 54.484 54.627 -0.143 RESID 43 (Q): CB 32.563 32.563 31.821 0.742 RESID 43 (Q): H 8.524 8.524 8.054 0.470 RESID 44 (E): N 122.323 122.323 126.119 -3.796 RESID 44 (E): HA 5.087 5.087 4.370 0.717 RESID 44 (E): C 175.650 175.650 175.642 0.008 RESID 44 (E): CA 55.435 55.435 56.077 -0.642 RESID 44 (E): CB 31.538 31.538 28.778 2.760 RESID 44 (E): H 8.751 8.751 8.943 -0.192 RESID 45 (H): N 122.818 122.818 123.586 -0.768 RESID 45 (H): HA 5.389 5.389 5.058 0.331 RESID 45 (H): C 174.918 174.918 174.455 0.463 RESID 45 (H): CA 53.158 53.158 54.802 -1.644 RESID 45 (H): CB 33.390 33.390 32.202 1.188 RESID 45 (H): H 9.202 9.202 8.468 0.734 RESID 46 (R): N 122.260 122.260 119.861 2.399 RESID 46 (R): HA 5.217 5.217 5.299 -0.082 RESID 46 (R): C 176.255 176.255 174.731 1.524 RESID 46 (R): CA 54.844 54.844 54.778 0.066 RESID 46 (R): CB 32.393 32.393 34.408 -2.015 RESID 46 (R): H 8.847 8.847 8.057 0.790 RESID 47 (G): N 114.135 114.135 108.178 5.957 RESID 47 (G): C 171.175 171.175 172.185 -1.010 RESID 47 (G): CA 47.672 47.672 45.951 1.721 RESID 47 (G): H 8.210 8.210 8.483 -0.273 RESID 48 (C): N 118.698 118.698 120.621 -1.923 RESID 48 (C): HA 5.192 5.192 5.769 -0.577 RESID 48 (C): C 173.522 173.522 175.993 -2.471 RESID 48 (C): CA 58.600 58.600 56.056 2.544 RESID 48 (C): CB 44.933 44.933 28.607 16.326 RESID 48 (C): H 8.322 8.322 8.116 0.206 RESID 49 (G): N 112.213 112.213 111.269 0.944 RESID 49 (G): C 170.413 170.413 173.573 -3.160 RESID 49 (G): CA 43.104 43.104 45.132 -2.028 RESID 49 (G): H 8.679 8.679 9.000 -0.321 RESID 50 (N): N 115.420 115.420 116.125 -0.705 RESID 50 (N): HA 4.028 4.028 3.973 0.055 RESID 50 (N): C 173.574 173.574 175.018 -1.444 RESID 50 (N): CA 54.381 54.381 54.663 -0.281 RESID 50 (N): CB 42.721 42.721 36.046 6.675 RESID 50 (N): H 8.103 8.103 7.676 0.427 RESID 51 (L): HA 4.655 4.655 4.189 0.466 RESID 51 (L): C 176.323 176.323 177.094 -0.771 RESID 51 (L): CA 54.399 54.399 54.913 -0.515 RESID 51 (L): CB 45.606 45.606 41.374 4.232 RESID 52 (H): N 115.835 115.835 119.439 -3.604 RESID 52 (H): HA 4.987 4.987 4.654 0.333 RESID 52 (H): C 176.442 176.442 174.814 1.628 RESID 52 (H): CA 55.983 55.983 55.496 0.487 RESID 52 (H): CB 26.270 26.270 28.420 -2.150 RESID 52 (H): H 8.904 8.904 7.955 0.949 RESID 53 (R): N 124.169 124.169 123.983 0.186 RESID 53 (R): HA 3.320 3.320 4.328 -1.008 RESID 53 (R): C 177.862 177.862 177.905 -0.043 RESID 53 (R): CA 57.358 57.358 57.603 -0.245 RESID 53 (R): CB 29.654 29.654 30.415 -0.761 RESID 53 (R): H 8.876 8.876 7.880 0.996 RESID 54 (E): N 118.465 118.465 120.475 -2.010 RESID 54 (E): HA 4.033 4.033 4.071 -0.038 RESID 54 (E): C 177.704 177.704 178.009 -0.305 RESID 54 (E): CA 58.743 58.743 59.323 -0.580 RESID 54 (E): CB 26.944 26.944 28.897 -1.953 RESID 54 (E): H 9.759 9.759 8.583 1.176 RESID 55 (L): N 120.238 120.238 116.596 3.642 RESID 55 (L): HA 4.056 4.056 4.116 -0.060 RESID 55 (L): C 177.601 177.601 176.407 1.194 RESID 55 (L): CA 55.882 55.882 55.215 0.667 RESID 55 (L): CB 41.225 41.225 40.873 0.352 RESID 55 (L): H 7.351 7.351 8.149 -0.798 RESID 56 (C): N 115.234 115.234 116.437 -1.203 RESID 56 (C): HA 4.261 4.261 4.717 -0.456 RESID 56 (C): C 175.060 175.060 173.771 1.289 RESID 56 (C): CA 55.883 55.883 57.463 -1.580 RESID 56 (C): CB 38.516 38.516 29.189 9.327 RESID 56 (C): H 7.640 7.640 7.455 0.185 RESID 57 (R): N 119.272 119.272 116.353 2.919 RESID 57 (R): HA 4.484 4.484 4.557 -0.073 RESID 57 (R): C 176.114 176.114 174.503 1.611 RESID 57 (R): CA 55.323 55.323 55.700 -0.377 RESID 57 (R): CB 31.650 31.650 31.164 0.486 RESID 57 (R): H 7.626 7.626 7.250 0.376 RESID 58 (G): N 108.813 108.813 108.042 0.771 RESID 58 (G): C 173.663 173.663 173.487 0.176 RESID 58 (G): CA 45.357 45.357 45.043 0.314 RESID 58 (G): H 8.139 8.139 8.523 -0.384 RESID 59 (R): N 121.042 121.042 122.189 -1.147 RESID 59 (R): HA 4.756 4.756 4.842 -0.086 RESID 59 (R): C 174.784 174.784 174.051 0.733 RESID 59 (R): CA 53.834 53.834 53.177 0.657 RESID 59 (R): CB 30.716 30.716 31.466 -0.750 RESID 59 (R): H 8.216 8.216 8.502 -0.286 RESID 60 (P): HA 4.474 4.474 4.319 0.155 RESID 60 (P): C 176.726 176.726 175.664 1.062 RESID 60 (P): CA 63.849 63.849 62.596 1.253 RESID 60 (P): CB 31.909 31.909 29.810 2.099 RESID 61 (T): N 110.945 110.945 110.667 0.278 RESID 61 (T): HA 4.426 4.426 4.411 0.015 RESID 61 (T): C 174.238 174.238 173.956 0.282 RESID 61 (T): CA 61.219 61.219 59.846 1.373 RESID 61 (T): CB 70.449 70.449 70.402 0.047 RESID 61 (T): H 7.940 7.940 7.506 0.434 RESID 62 (E): N 119.936 119.936 119.631 0.305 RESID 62 (E): HA 4.170 4.170 3.949 0.221 RESID 62 (E): C 175.889 175.889 176.030 -0.141 RESID 62 (E): CA 57.090 57.090 59.458 -2.368 RESID 62 (E): CB 30.109 30.109 29.354 0.755 RESID 62 (E): H 8.342 8.342 8.709 -0.367 RESID 63 (F): N 117.934 117.934 111.739 6.195 RESID 63 (F): HA 4.599 4.599 4.837 -0.238 RESID 63 (F): C 175.367 175.367 173.486 1.881 RESID 63 (F): CA 58.150 58.150 56.907 1.243 RESID 63 (F): CB 39.511 39.511 41.663 -2.152 RESID 63 (F): H 8.137 8.137 7.779 0.358 RESID 64 (V): N 120.294 120.294 120.322 -0.028 RESID 64 (V): HA 4.383 4.383 4.644 -0.261 RESID 64 (V): C 174.649 174.649 172.843 1.806 RESID 64 (V): CA 62.287 62.287 59.363 2.924 RESID 64 (V): CB 33.405 33.405 34.572 -1.167 RESID 64 (V): H 7.792 7.792 6.992 0.800 RESID 65 (N): N 121.166 121.166 122.143 -0.977 RESID 65 (N): HA 4.897 4.897 4.660 0.237 RESID 65 (N): C 173.716 173.716 173.111 0.605 RESID 65 (N): CA 52.908 52.908 52.671 0.237 RESID 65 (N): CB 40.357 40.357 40.395 -0.039 RESID 65 (N): H 8.455 8.455 8.297 0.158 RESID 66 (H): N 121.303 121.303 125.232 -3.929 RESID 66 (H): HA 5.051 5.051 5.436 -0.385 RESID 66 (H): C 172.730 172.730 174.765 -2.035 RESID 66 (H): CA 55.764 55.764 54.830 0.934 RESID 66 (H): CB 31.856 31.856 28.668 3.188 RESID 66 (H): H 8.128 8.128 8.197 -0.069 RESID 67 (Y): N 125.626 125.626 127.704 -2.078 RESID 67 (Y): HA 4.937 4.937 4.602 0.335 RESID 67 (Y): C 174.178 174.178 174.010 0.168 RESID 67 (Y): CA 57.181 57.181 58.218 -1.037 RESID 67 (Y): CB 42.147 42.147 38.527 3.620 RESID 67 (Y): H 9.065 9.065 9.030 0.035 RESID 68 (C): N 123.801 123.801 125.980 -2.179 RESID 68 (C): HA 5.799 5.799 5.589 0.210 RESID 68 (C): C 171.347 171.347 174.012 -2.665 RESID 68 (C): CA 51.895 51.895 56.746 -4.851 RESID 68 (C): CB 45.198 45.198 28.643 16.555 RESID 68 (C): H 7.902 7.902 8.092 -0.190 RESID 69 (C): N 115.715 115.715 119.816 -4.101 RESID 69 (C): HA 4.782 4.782 4.708 0.074 RESID 69 (C): C 173.552 173.552 173.302 0.250 RESID 69 (C): CA 54.996 54.996 58.048 -3.052 RESID 69 (C): CB 44.900 44.900 30.560 14.340 RESID 69 (C): H 8.843 8.843 8.608 0.235 RESID 70 (D): N 120.487 120.487 123.185 -2.698 RESID 70 (D): HA 5.164 5.164 4.993 0.171 RESID 70 (D): C 174.507 174.507 175.296 -0.789 RESID 70 (D): CA 54.827 54.827 54.553 0.274 RESID 70 (D): CB 42.481 42.481 40.734 1.747 RESID 70 (D): H 8.531 8.531 8.678 -0.147 RESID 71 (S): N 113.179 113.179 114.251 -1.072 RESID 71 (S): HA 4.896 4.896 4.747 0.149 RESID 71 (S): C 173.387 173.387 173.309 0.078 RESID 71 (S): CA 57.709 57.709 56.919 0.790 RESID 71 (S): CB 66.587 66.587 65.915 0.672 RESID 71 (S): H 7.641 7.641 7.555 0.086 RESID 72 (H): N 119.348 119.348 120.521 -1.173 RESID 72 (H): HA 4.538 4.538 4.618 -0.080 RESID 72 (H): C 176.173 176.173 175.791 0.382 RESID 72 (H): CA 58.734 58.734 56.174 2.560 RESID 72 (H): CB 31.776 31.776 29.591 2.185 RESID 72 (H): H 8.308 8.308 8.494 -0.186 RESID 73 (L): N 123.124 123.124 119.030 4.094 RESID 73 (L): HA 3.768 3.768 3.987 -0.219 RESID 73 (L): C 178.572 178.572 176.029 2.543 RESID 73 (L): CA 56.602 56.602 55.272 1.330 RESID 73 (L): CB 40.002 40.002 38.723 1.279 RESID 73 (L): H 9.769 9.769 8.948 0.821 RESID 74 (C): N 116.789 116.789 118.163 -1.374 RESID 74 (C): HA 4.422 4.422 4.448 -0.026 RESID 74 (C): C 174.644 174.644 176.434 -1.790 RESID 74 (C): CA 58.560 58.560 59.585 -1.025 RESID 74 (C): CB 44.268 44.268 28.151 16.117 RESID 74 (C): H 8.488 8.488 8.093 0.395 RESID 75 (N): N 118.193 118.193 120.263 -2.070 RESID 75 (N): HA 4.418 4.418 4.550 -0.132 RESID 75 (N): C 175.216 175.216 176.192 -0.976 RESID 75 (N): CA 52.578 52.578 56.202 -3.624 RESID 75 (N): CB 37.613 37.613 37.721 -0.108 RESID 75 (N): H 8.432 8.432 8.029 0.403 RESID 76 (H): N 120.329 120.329 119.224 1.105 RESID 76 (H): HA 4.167 4.167 4.357 -0.190 RESID 76 (H): C 174.631 174.631 174.833 -0.202 RESID 76 (H): CA 59.328 59.328 59.342 -0.014 RESID 76 (H): CB 29.708 29.708 29.951 -0.243 RESID 76 (H): H 7.768 7.768 8.550 -0.782 RESID 77 (N): N 115.167 115.167 115.906 -0.739 RESID 77 (N): HA 4.558 4.558 4.825 -0.267 RESID 77 (N): C 174.522 174.522 174.309 0.213 RESID 77 (N): CA 52.864 52.864 52.201 0.663 RESID 77 (N): CB 38.719 38.719 38.904 -0.185 RESID 77 (N): H 8.457 8.457 7.711 0.746 RESID 78 (V): N 119.202 119.202 119.657 -0.455 RESID 78 (V): HA 3.843 3.843 4.186 -0.343 RESID 78 (V): C 174.709 174.709 174.304 0.405 RESID 78 (V): CA 62.643 62.643 61.188 1.455 RESID 78 (V): CB 33.309 33.309 33.611 -0.302 RESID 78 (V): H 6.691 6.691 7.167 -0.476 RESID 79 (S): HA 4.846 4.846 4.668 0.178 RESID 79 (S): C 174.082 174.082 173.506 0.576 RESID 79 (S): CA 56.222 56.222 57.088 -0.866 RESID 79 (S): CB 64.855 64.855 65.043 -0.188 RESID 80 (L): N 126.815 126.815 120.248 6.567 RESID 80 (L): HA 4.360 4.360 4.712 -0.352 RESID 80 (L): C 176.897 176.897 176.857 0.040 RESID 80 (L): CA 54.300 54.300 54.381 -0.081 RESID 80 (L): CB 42.671 42.671 42.735 -0.064 RESID 80 (L): H 9.623 9.623 8.260 1.363 RESID 81 (V): N 117.921 117.921 117.917 0.004 RESID 81 (V): HA 3.944 3.944 4.078 -0.134 RESID 81 (V): C 175.889 175.889 175.135 0.754 RESID 81 (V): CA 62.536 62.536 61.230 1.306 RESID 81 (V): CB 32.869 32.869 29.775 3.094 RESID 81 (V): H 7.824 7.824 7.661 0.163 RESID 82 (L): N 124.533 124.533 118.870 5.663 RESID 82 (L): HA 4.291 4.291 3.916 0.375 RESID 82 (L): C 177.197 177.197 175.124 2.073 RESID 82 (L): CA 55.131 55.131 56.172 -1.041 RESID 82 (L): CB 42.291 42.291 40.074 2.217 RESID 82 (L): H 8.059 8.059 8.501 -0.442 RESID 83 (E): N 120.926 120.926 118.340 2.586 RESID 83 (E): HA 4.182 4.182 4.260 -0.078 RESID 83 (E): C 175.897 175.897 175.486 0.411 RESID 83 (E): CA 56.515 56.515 56.862 -0.347 RESID 83 (E): CB 30.167 30.167 30.209 -0.042 RESID 83 (E): H 8.047 8.047 7.916 0.131 RESID 84 (A): N 124.350 124.350 121.415 2.935 RESID 84 (A): HA 4.304 4.304 3.922 0.382 RESID 84 (A): C 177.704 177.704 177.347 0.357 RESID 84 (A): CA 52.535 52.535 53.728 -1.193 RESID 84 (A): CB 19.334 19.334 17.570 1.764 RESID 84 (A): H 8.162 8.162 8.604 -0.442 RESID 85 (T): N 112.934 112.934 108.026 4.908 RESID 85 (T): HA 4.264 4.264 4.288 -0.024 RESID 85 (T): C 174.231 174.231 175.071 -0.840 RESID 85 (T): CA 61.831 61.831 61.538 0.293 RESID 85 (T): CB 69.955 69.955 69.467 0.488 RESID 85 (T): H 7.981 7.981 8.175 -0.194 RESID 86 (Q): N 123.516 123.516 121.041 2.475 RESID 86 (Q): HA 4.610 4.610 4.451 0.159 RESID 86 (Q): C 173.352 173.352 174.871 -1.519 RESID 86 (Q): CA 53.606 53.606 54.426 -0.820 RESID 86 (Q): CB 29.094 29.094 27.460 1.634 RESID 86 (Q): H 8.217 8.217 7.756 0.461 RESID 88 (P): HA 4.413 4.413 4.207 0.206 RESID 88 (P): C 176.930 176.930 176.488 0.442 RESID 88 (P): CA 63.105 63.105 63.569 -0.464 RESID 88 (P): CB 32.160 32.160 31.996 0.164 RESID 89 (S): N 116.298 116.298 116.080 0.218 RESID 89 (S): HA 4.419 4.419 4.438 -0.019 RESID 89 (S): C 174.469 174.469 174.127 0.342 RESID 89 (S): CA 58.378 58.378 58.712 -0.334 RESID 89 (S): CB 63.995 63.995 64.539 -0.544 RESID 89 (S): H 8.358 8.358 8.148 0.210 RESID 90 (E): N 122.340 122.340 126.206 -3.866 RESID 90 (E): HA 4.647 4.647 3.706 0.941 RESID 90 (E): C 175.971 175.971 175.047 0.924 RESID 90 (E): CA 56.350 56.350 58.964 -2.614 RESID 90 (E): CB 30.349 30.349 28.582 1.766 RESID 90 (E): H 8.338 8.338 8.593 -0.255 RESID 91 (Q): N 122.043 122.043 122.056 -0.013 RESID 91 (Q): HA 4.603 4.603 4.346 0.257 RESID 91 (Q): C 173.879 173.879 175.093 -1.214 RESID 91 (Q): CA 53.624 53.624 54.910 -1.286 RESID 91 (Q): CB 29.090 29.090 29.215 -0.126 RESID 91 (Q): H 8.317 8.317 7.913 0.404 RESID 92 (P): HA 4.417 4.417 4.223 0.194 RESID 92 (P): C 177.488 177.488 176.661 0.827 RESID 92 (P): CA 63.383 63.383 62.981 0.402 RESID 92 (P): CB 32.153 32.153 32.420 -0.268 RESID 93 (G): N 109.201 109.201 105.355 3.846 RESID 93 (G): C 174.619 174.619 172.878 1.741 RESID 93 (G): CA 45.343 45.343 44.540 0.803 RESID 93 (G): H 8.480 8.480 8.553 -0.073 RESID 94 (T): N 112.828 112.828 112.169 0.659 RESID 94 (T): HA 4.356 4.356 4.471 -0.115 RESID 94 (T): C 174.510 174.510 172.745 1.765 RESID 94 (T): CA 61.816 61.816 61.361 0.455 RESID 94 (T): CB 69.913 69.913 71.539 -1.626 RESID 94 (T): H 8.044 8.044 8.029 0.015 RESID 95 (D): N 122.173 122.173 124.222 -2.049 RESID 95 (D): HA 4.606 4.606 4.758 -0.152 RESID 95 (D): C 176.584 176.584 174.423 2.161 RESID 95 (D): CA 54.631 54.631 54.947 -0.316 RESID 95 (D): CB 41.067 41.067 41.791 -0.724 RESID 95 (D): H 8.413 8.413 8.414 -0.001 RESID 96 (G): N 109.220 109.220 112.715 -3.495 RESID 96 (G): C 173.454 173.454 171.674 1.780 RESID 96 (G): CA 45.665 45.665 45.099 0.566 RESID 96 (G): H 8.290 8.290 8.242 0.048 N HA C CA CB H RESID 3 (V): -0.244 -0.425 0.365 2.004 -0.762 0.093 RESID 4 (K): 3.105 0.085 -0.592 0.457 0.221 -0.124 RESID 5 (P): ----- 0.043 1.248 -0.352 2.161 ----- RESID 6 (S): 2.035 -0.010 1.048 -0.073 -0.982 -0.140 RESID 7 (R): -2.385 0.713 0.437 -0.143 3.232 0.676 RESID 8 (G): 1.666 ----- -0.640 0.065 ----- 0.047 RESID 9 (P): ----- -0.117 0.687 1.162 -0.737 ----- RESID 10 (L): -2.863 -0.327 -0.817 0.212 2.915 -0.366 RESID 11 (V): -0.160 -0.065 -1.357 0.294 0.119 1.360 RESID 12 (T): -2.050 0.386 -0.800 -0.559 0.047 0.310 RESID 13 (C): -0.996 -0.025 -0.668 -5.979 11.260 -0.121 RESID 14 (T): 2.004 -0.039 -1.526 1.771 0.327 0.222 RESID 15 (C): 0.847 -0.327 0.187 -0.362 9.707 -0.938 RESID 16 (E): 0.466 -0.060 -2.738 1.320 3.179 0.104 RESID 17 (S): 6.337 0.453 1.356 -2.281 1.719 -0.403 RESID 18 (P): ----- -0.103 -0.371 0.811 -0.066 ----- RESID 19 (H): -2.449 -0.049 0.554 -1.256 -0.617 -0.040 RESID 20 (C): 2.863 -0.341 0.555 0.804 10.114 -0.413 RESID 21 (K): 3.866 0.200 -1.427 -2.249 -0.155 0.079 RESID 22 (G): 2.488 ----- -1.440 -1.048 ----- -0.367 RESID 23 (P): ----- 0.048 1.652 0.054 0.241 ----- RESID 24 (T): -0.694 0.291 -0.825 -1.413 1.372 -0.393 RESID 25 (C): -3.125 -0.046 -1.229 -3.817 15.401 -0.054 RESID 26 (R): -4.962 0.251 0.299 -2.588 1.044 -0.239 RESID 27 (G): -0.028 ----- -2.175 -0.778 ----- 0.033 RESID 28 (A): 1.609 -0.487 1.873 3.063 -1.497 -0.649 RESID 29 (W): -2.091 -0.147 -0.676 3.990 0.070 0.761 RESID 30 (C): -4.858 0.220 1.285 -6.593 10.671 0.208 RESID 31 (T): -8.282 0.644 2.813 -0.412 2.395 -0.431 RESID 32 (V): 0.184 -0.424 -0.339 3.830 0.257 -0.417 RESID 33 (V): 3.723 -0.315 -0.374 0.120 1.053 -0.134 RESID 34 (L): -1.595 -0.032 -0.051 0.404 0.542 0.481 RESID 35 (V): -2.400 0.353 0.176 -1.166 3.318 0.044 RESID 36 (R): -1.819 0.262 -0.119 0.947 2.887 0.478 RESID 37 (E): 0.204 0.107 0.597 -0.128 1.752 0.244 RESID 38 (E): -3.072 -0.081 1.170 1.281 0.462 0.472 RESID 39 (G): -1.872 ----- -0.460 0.256 ----- 0.554 RESID 40 (R): -2.826 0.172 -0.028 -1.658 0.743 -0.402 RESID 41 (H): 1.377 -0.081 0.131 1.170 -1.957 0.158 RESID 42 (P): ----- -0.404 -0.380 1.046 0.954 ----- RESID 43 (Q): -4.283 0.133 -0.665 -0.143 0.742 0.470 RESID 44 (E): -3.796 0.717 0.008 -0.642 2.760 -0.192 RESID 45 (H): -0.768 0.331 0.463 -1.644 1.188 0.734 RESID 46 (R): 2.399 -0.082 1.524 0.066 -2.015 0.790 RESID 47 (G): 5.957 ----- -1.010 1.721 ----- -0.273 RESID 48 (C): -1.923 -0.577 -2.471 2.544 16.326 0.206 RESID 49 (G): 0.944 ----- -3.160 -2.028 ----- -0.321 RESID 50 (N): -0.705 0.055 -1.444 -0.281 6.675 0.427 RESID 51 (L): ----- 0.466 -0.771 -0.515 4.232 ----- RESID 52 (H): -3.604 0.333 1.628 0.487 -2.150 0.949 RESID 53 (R): 0.186 -1.008 -0.043 -0.245 -0.761 0.996 RESID 54 (E): -2.010 -0.038 -0.305 -0.580 -1.953 1.176 RESID 55 (L): 3.642 -0.060 1.194 0.667 0.352 -0.798 RESID 56 (C): -1.203 -0.456 1.289 -1.580 9.327 0.185 RESID 57 (R): 2.919 -0.073 1.611 -0.377 0.486 0.376 RESID 58 (G): 0.771 ----- 0.176 0.314 ----- -0.384 RESID 59 (R): -1.147 -0.086 0.733 0.657 -0.750 -0.286 RESID 60 (P): ----- 0.155 1.062 1.253 2.099 ----- RESID 61 (T): 0.278 0.015 0.282 1.373 0.047 0.434 RESID 62 (E): 0.305 0.221 -0.141 -2.368 0.755 -0.367 RESID 63 (F): 6.195 -0.238 1.881 1.243 -2.152 0.358 RESID 64 (V): -0.028 -0.261 1.806 2.924 -1.167 0.800 RESID 65 (N): -0.977 0.237 0.605 0.237 -0.039 0.158 RESID 66 (H): -3.929 -0.385 -2.035 0.934 3.188 -0.069 RESID 67 (Y): -2.078 0.335 0.168 -1.037 3.620 0.035 RESID 68 (C): -2.179 0.210 -2.665 -4.851 16.555 -0.190 RESID 69 (C): -4.101 0.074 0.250 -3.052 14.340 0.235 RESID 70 (D): -2.698 0.171 -0.789 0.274 1.747 -0.147 RESID 71 (S): -1.072 0.149 0.078 0.790 0.672 0.086 RESID 72 (H): -1.173 -0.080 0.382 2.560 2.185 -0.186 RESID 73 (L): 4.094 -0.219 2.543 1.330 1.279 0.821 RESID 74 (C): -1.374 -0.026 -1.790 -1.025 16.117 0.395 RESID 75 (N): -2.070 -0.132 -0.976 -3.624 -0.108 0.403 RESID 76 (H): 1.105 -0.190 -0.202 -0.014 -0.243 -0.782 RESID 77 (N): -0.739 -0.267 0.213 0.663 -0.185 0.746 RESID 78 (V): -0.455 -0.343 0.405 1.455 -0.302 -0.476 RESID 79 (S): ----- 0.178 0.576 -0.866 -0.188 ----- RESID 80 (L): 6.567 -0.352 0.040 -0.081 -0.064 1.363 RESID 81 (V): 0.004 -0.134 0.754 1.306 3.094 0.163 RESID 82 (L): 5.663 0.375 2.073 -1.041 2.217 -0.442 RESID 83 (E): 2.586 -0.078 0.411 -0.347 -0.042 0.131 RESID 84 (A): 2.935 0.382 0.357 -1.193 1.764 -0.442 RESID 85 (T): 4.908 -0.024 -0.840 0.293 0.488 -0.194 RESID 86 (Q): 2.475 0.159 -1.519 -0.820 1.634 0.461 RESID 88 (P): ----- 0.206 0.442 -0.464 0.164 ----- RESID 89 (S): 0.218 -0.019 0.342 -0.334 -0.544 0.210 RESID 90 (E): -3.866 0.941 0.924 -2.614 1.766 -0.255 RESID 91 (Q): -0.013 0.257 -1.214 -1.286 -0.126 0.404 RESID 92 (P): ----- 0.194 0.827 0.402 -0.268 ----- RESID 93 (G): 3.846 ----- 1.741 0.803 ----- -0.073 RESID 94 (T): 0.659 -0.115 1.765 0.455 -1.626 0.015 RESID 95 (D): -2.049 -0.152 2.161 -0.316 -0.724 -0.001 RESID 96 (G): -3.495 ----- 1.780 0.566 ----- 0.048 DATA CS_STAT_INFO N RMS: 2.911 ppm Count: 83 Average Difference: 0.109 +/- 2.927 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 103 Average Difference: -0.005 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.216 ppm Count: 94 Average Difference: -0.087 +/- 1.220 ppm DATA CS_STAT_INFO CA RMS: 1.772 ppm Count: 94 Average Difference: 0.166 +/- 1.774 ppm DATA CS_STAT_INFO CB RMS: 4.856 ppm Count: 85 Average Difference: -2.140 +/- 4.385 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 83 Average Difference: -0.101 +/- 0.477 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.409 4.409 4.716 -0.307 RESID 2 (P): C 176.726 176.726 177.362 -0.636 RESID 2 (P): CA 63.021 63.021 62.475 0.546 RESID 2 (P): CB 32.135 32.135 32.438 -0.303 RESID 3 (V): N 120.494 120.494 117.006 3.488 RESID 3 (V): HA 3.994 3.994 4.197 -0.203 RESID 3 (V): C 175.979 175.979 175.805 0.174 RESID 3 (V): CA 62.467 62.467 61.571 0.896 RESID 3 (V): CB 32.545 32.545 32.860 -0.315 RESID 3 (V): H 8.140 8.140 8.005 0.135 RESID 4 (K): N 126.411 126.411 122.337 4.074 RESID 4 (K): HA 4.584 4.584 4.554 0.030 RESID 4 (K): C 174.350 174.350 174.742 -0.392 RESID 4 (K): CA 54.055 54.055 53.887 0.168 RESID 4 (K): CB 32.579 32.579 32.317 0.262 RESID 4 (K): H 8.276 8.276 8.310 -0.034 RESID 5 (P): HA 4.425 4.425 4.293 0.132 RESID 5 (P): C 176.929 176.929 176.847 0.082 RESID 5 (P): CA 63.195 63.195 63.920 -0.725 RESID 5 (P): CB 32.088 32.088 31.094 0.994 RESID 6 (S): N 115.564 115.564 118.353 -2.789 RESID 6 (S): HA 4.379 4.379 3.823 0.556 RESID 6 (S): C 174.458 174.458 174.059 0.399 RESID 6 (S): CA 58.418 58.418 59.037 -0.619 RESID 6 (S): CB 63.981 63.981 62.083 1.898 RESID 6 (S): H 8.283 8.283 8.738 -0.455 RESID 7 (R): N 122.599 122.599 117.427 5.172 RESID 7 (R): HA 4.424 4.424 3.717 0.707 RESID 7 (R): C 176.216 176.216 175.257 0.959 RESID 7 (R): CA 56.083 56.083 57.372 -1.289 RESID 7 (R): CB 31.142 31.142 29.405 1.737 RESID 7 (R): H 8.321 8.321 8.215 0.106 RESID 8 (G): N 110.092 110.092 105.804 4.288 RESID 8 (G): C 171.536 171.536 171.329 0.207 RESID 8 (G): CA 44.474 44.474 44.850 -0.376 RESID 8 (G): H 8.248 8.248 7.859 0.389 RESID 9 (P): HA 4.425 4.425 4.619 -0.194 RESID 9 (P): C 176.675 176.675 176.171 0.504 RESID 9 (P): CA 63.200 63.200 62.023 1.177 RESID 9 (P): CB 32.242 32.242 33.015 -0.773 RESID 10 (L): N 120.335 120.335 120.446 -0.111 RESID 10 (L): HA 4.515 4.515 4.813 -0.298 RESID 10 (L): C 176.413 176.413 177.043 -0.630 RESID 10 (L): CA 54.400 54.400 53.853 0.547 RESID 10 (L): CB 43.946 43.946 42.079 1.867 RESID 10 (L): H 8.018 8.018 8.247 -0.229 RESID 11 (V): N 120.543 120.543 126.847 -6.304 RESID 11 (V): HA 4.455 4.455 4.332 0.123 RESID 11 (V): C 174.141 174.141 175.801 -1.660 RESID 11 (V): CA 60.268 60.268 61.415 -1.147 RESID 11 (V): CB 35.006 35.006 33.349 1.657 RESID 11 (V): H 9.111 9.111 7.899 1.212 RESID 12 (T): N 120.707 120.707 124.249 -3.542 RESID 12 (T): HA 4.883 4.883 4.549 0.334 RESID 12 (T): C 173.103 173.103 173.856 -0.753 RESID 12 (T): CA 62.760 62.760 63.858 -1.098 RESID 12 (T): CB 69.037 69.037 69.439 -0.401 RESID 12 (T): H 8.886 8.886 8.661 0.225 RESID 13 (C): N 124.651 124.651 124.744 -0.093 RESID 13 (C): HA 4.882 4.882 4.911 -0.029 RESID 13 (C): C 174.463 174.463 174.717 -0.254 RESID 13 (C): CA 52.122 52.122 57.993 -5.872 RESID 13 (C): CB 42.407 42.407 31.582 10.825 RESID 13 (C): H 9.165 9.165 9.227 -0.062 RESID 14 (T): N 121.496 121.496 118.865 2.631 RESID 14 (T): HA 4.001 4.001 4.075 -0.074 RESID 14 (T): C 172.453 172.453 173.912 -1.459 RESID 14 (T): CA 66.024 66.024 64.586 1.438 RESID 14 (T): CB 69.319 69.319 68.990 0.328 RESID 14 (T): H 8.931 8.931 8.786 0.145 RESID 15 (C): N 129.296 129.296 129.240 0.056 RESID 15 (C): HA 5.034 5.034 5.290 -0.256 RESID 15 (C): C 174.111 174.111 174.055 0.056 RESID 15 (C): CA 57.007 57.007 57.235 -0.228 RESID 15 (C): CB 37.153 37.153 27.362 9.791 RESID 15 (C): H 8.227 8.227 9.263 -1.036 RESID 16 (E): N 127.625 127.625 127.014 0.611 RESID 16 (E): HA 4.513 4.513 4.616 -0.103 RESID 16 (E): C 173.185 173.185 175.434 -2.249 RESID 16 (E): CA 56.082 56.082 54.770 1.312 RESID 16 (E): CB 32.050 32.050 28.728 3.322 RESID 16 (E): H 9.106 9.106 8.807 0.299 RESID 17 (S): N 123.384 123.384 116.874 6.510 RESID 17 (S): HA 4.503 4.503 4.086 0.417 RESID 17 (S): C 172.946 172.946 171.677 1.269 RESID 17 (S): CA 57.341 57.341 59.740 -2.400 RESID 17 (S): CB 63.379 63.379 61.021 2.358 RESID 17 (S): H 7.770 7.770 8.294 -0.524 RESID 18 (P): HA 4.352 4.352 4.352 0.000 RESID 18 (P): C 176.600 176.600 176.706 -0.106 RESID 18 (P): CA 64.427 64.427 63.742 0.685 RESID 18 (P): CB 32.007 32.007 32.270 -0.263 RESID 19 (H): N 113.110 113.110 116.096 -2.986 RESID 19 (H): HA 4.678 4.678 4.636 0.042 RESID 19 (H): C 175.396 175.396 174.545 0.851 RESID 19 (H): CA 55.029 55.029 56.874 -1.845 RESID 19 (H): CB 29.408 29.408 30.346 -0.938 RESID 19 (H): H 7.898 7.898 7.929 -0.031 RESID 20 (C): N 119.283 119.283 116.050 3.233 RESID 20 (C): HA 4.364 4.364 4.681 -0.317 RESID 20 (C): C 174.956 174.956 174.310 0.646 RESID 20 (C): CA 57.764 57.764 57.377 0.387 RESID 20 (C): CB 42.002 42.002 31.392 10.610 RESID 20 (C): H 7.305 7.305 7.557 -0.252 RESID 21 (K): N 124.199 124.199 121.177 3.022 RESID 21 (K): HA 4.403 4.403 4.359 0.044 RESID 21 (K): C 175.650 175.650 176.909 -1.259 RESID 21 (K): CA 56.112 56.112 56.696 -0.584 RESID 21 (K): CB 32.166 32.166 32.995 -0.829 RESID 21 (K): H 8.851 8.851 8.737 0.114 RESID 22 (G): N 108.943 108.943 106.878 2.065 RESID 22 (G): C 171.467 171.467 172.900 -1.433 RESID 22 (G): CA 44.437 44.437 45.872 -1.435 RESID 22 (G): H 7.768 7.768 7.835 -0.067 RESID 23 (P): HA 4.814 4.814 4.614 0.200 RESID 23 (P): C 177.578 177.578 176.202 1.376 RESID 23 (P): CA 64.210 64.210 64.705 -0.495 RESID 23 (P): CB 32.385 32.385 31.851 0.534 RESID 24 (T): N 108.931 108.931 108.915 0.016 RESID 24 (T): HA 5.358 5.358 5.035 0.323 RESID 24 (T): C 173.043 173.043 173.840 -0.797 RESID 24 (T): CA 59.041 59.041 60.383 -1.342 RESID 24 (T): CB 73.255 73.255 71.990 1.265 RESID 24 (T): H 7.599 7.599 8.065 -0.466 RESID 25 (C): N 115.152 115.152 117.980 -2.828 RESID 25 (C): HA 4.866 4.866 4.936 -0.070 RESID 25 (C): C 171.952 171.952 173.209 -1.257 RESID 25 (C): CA 53.487 53.487 57.215 -3.728 RESID 25 (C): CB 46.385 46.385 30.677 15.708 RESID 25 (C): H 8.872 8.872 8.827 0.045 RESID 26 (R): N 119.551 119.551 124.492 -4.941 RESID 26 (R): HA 5.577 5.577 4.958 0.619 RESID 26 (R): C 176.621 176.621 175.497 1.124 RESID 26 (R): CA 54.125 54.125 55.686 -1.561 RESID 26 (R): CB 32.588 32.588 30.957 1.631 RESID 26 (R): H 8.481 8.481 8.562 -0.081 RESID 27 (G): N 111.192 111.192 110.799 0.393 RESID 27 (G): C 170.250 170.250 172.342 -2.092 RESID 27 (G): CA 45.133 45.133 45.547 -0.414 RESID 27 (G): H 8.866 8.866 8.491 0.375 RESID 28 (A): N 123.763 123.763 122.705 1.058 RESID 28 (A): HA 4.413 4.413 4.751 -0.338 RESID 28 (A): C 177.525 177.525 176.090 1.435 RESID 28 (A): CA 54.717 54.717 51.410 3.307 RESID 28 (A): CB 19.214 19.214 20.277 -1.063 RESID 28 (A): H 7.732 7.732 8.379 -0.647 RESID 29 (W): N 112.576 112.576 114.206 -1.630 RESID 29 (W): HA 4.640 4.640 4.719 -0.079 RESID 29 (W): C 172.901 172.901 173.619 -0.718 RESID 29 (W): CA 57.762 57.762 54.349 3.413 RESID 29 (W): CB 29.606 29.606 29.528 0.078 RESID 29 (W): H 7.830 7.830 7.044 0.786 RESID 30 (C): N 116.421 116.421 121.813 -5.392 RESID 30 (C): HA 5.894 5.894 5.623 0.271 RESID 30 (C): C 176.719 176.719 175.374 1.345 RESID 30 (C): CA 51.697 51.697 58.565 -6.868 RESID 30 (C): CB 38.255 38.255 27.769 10.486 RESID 30 (C): H 9.319 9.319 8.922 0.397 RESID 31 (T): N 110.073 110.073 118.227 -8.154 RESID 31 (T): HA 5.917 5.917 5.546 0.371 RESID 31 (T): C 177.249 177.249 174.317 2.932 RESID 31 (T): CA 59.845 59.845 60.041 -0.195 RESID 31 (T): CB 72.586 72.586 70.127 2.459 RESID 31 (T): H 8.936 8.936 9.373 -0.437 RESID 32 (V): N 122.685 122.685 120.614 2.071 RESID 32 (V): HA 4.762 4.762 5.046 -0.284 RESID 32 (V): C 173.813 173.813 173.974 -0.161 RESID 32 (V): CA 63.719 63.719 58.997 4.722 RESID 32 (V): CB 34.872 34.872 34.471 0.401 RESID 32 (V): H 8.841 8.841 8.976 -0.135 RESID 33 (V): N 124.915 124.915 118.950 5.965 RESID 33 (V): HA 4.787 4.787 4.779 0.008 RESID 33 (V): C 174.014 174.014 173.946 0.068 RESID 33 (V): CA 60.462 60.462 60.075 0.387 RESID 33 (V): CB 35.688 35.688 33.838 1.850 RESID 33 (V): H 9.047 9.047 9.148 -0.101 RESID 34 (L): N 127.771 127.771 129.306 -1.535 RESID 34 (L): HA 4.889 4.889 5.057 -0.168 RESID 34 (L): C 175.433 175.433 176.142 -0.709 RESID 34 (L): CA 54.015 54.015 53.165 0.850 RESID 34 (L): CB 44.427 44.427 43.394 1.034 RESID 34 (L): H 8.450 8.450 7.884 0.566 RESID 35 (V): N 125.904 125.904 129.717 -3.813 RESID 35 (V): HA 4.376 4.376 4.583 -0.207 RESID 35 (V): C 175.098 175.098 175.919 -0.821 RESID 35 (V): CA 61.301 61.301 61.256 0.045 RESID 35 (V): CB 34.190 34.190 30.611 3.579 RESID 35 (V): H 8.868 8.868 9.005 -0.137 RESID 36 (R): N 127.282 127.282 129.418 -2.136 RESID 36 (R): HA 4.516 4.516 4.179 0.337 RESID 36 (R): C 175.068 175.068 175.722 -0.654 RESID 36 (R): CA 55.524 55.524 56.062 -0.538 RESID 36 (R): CB 31.603 31.603 30.349 1.254 RESID 36 (R): H 8.665 8.665 7.914 0.751 RESID 37 (E): N 124.628 124.628 121.343 3.285 RESID 37 (E): HA 4.398 4.398 4.256 0.142 RESID 37 (E): C 175.762 175.762 176.667 -0.905 RESID 37 (E): CA 55.477 55.477 56.213 -0.736 RESID 37 (E): CB 31.724 31.724 29.903 1.821 RESID 37 (E): H 8.458 8.458 8.327 0.131 RESID 38 (E): N 123.236 123.236 121.400 1.836 RESID 38 (E): HA 4.028 4.028 3.944 0.084 RESID 38 (E): C 177.354 177.354 176.302 1.052 RESID 38 (E): CA 57.924 57.924 56.890 1.034 RESID 38 (E): CB 29.270 29.270 28.771 0.499 RESID 38 (E): H 8.628 8.628 8.839 -0.211 RESID 39 (G): N 111.764 111.764 108.032 3.732 RESID 39 (G): C 173.954 173.954 173.658 0.296 RESID 39 (G): CA 45.592 45.592 44.905 0.687 RESID 39 (G): H 8.670 8.670 8.630 0.040 RESID 40 (R): N 118.313 118.313 119.651 -1.338 RESID 40 (R): HA 4.589 4.589 4.679 -0.090 RESID 40 (R): C 175.874 175.874 173.733 2.141 RESID 40 (R): CA 54.585 54.585 55.002 -0.416 RESID 40 (R): CB 32.502 32.502 31.550 0.952 RESID 40 (R): H 7.905 7.905 7.901 0.004 RESID 41 (H): N 120.013 120.013 116.091 3.922 RESID 41 (H): HA 4.855 4.855 5.000 -0.145 RESID 41 (H): C 173.290 173.290 172.756 0.534 RESID 41 (H): CA 54.206 54.206 53.097 1.109 RESID 41 (H): CB 28.189 28.189 30.816 -2.627 RESID 41 (H): H 8.512 8.512 8.189 0.323 RESID 42 (P): HA 4.640 4.640 4.958 -0.318 RESID 42 (P): C 175.777 175.777 176.052 -0.275 RESID 42 (P): CA 63.520 63.520 62.817 0.703 RESID 42 (P): CB 32.493 32.493 32.444 0.049 RESID 43 (Q): N 120.474 120.474 123.584 -3.110 RESID 43 (Q): HA 4.597 4.597 4.520 0.077 RESID 43 (Q): C 173.963 173.963 174.268 -0.305 RESID 43 (Q): CA 54.484 54.484 54.895 -0.411 RESID 43 (Q): CB 32.563 32.563 32.434 0.128 RESID 43 (Q): H 8.524 8.524 8.278 0.246 RESID 44 (E): N 122.323 122.323 126.819 -4.496 RESID 44 (E): HA 5.087 5.087 4.279 0.808 RESID 44 (E): C 175.650 175.650 175.302 0.348 RESID 44 (E): CA 55.435 55.435 55.813 -0.378 RESID 44 (E): CB 31.538 31.538 30.083 1.455 RESID 44 (E): H 8.751 8.751 8.718 0.033 RESID 45 (H): N 122.818 122.818 125.656 -2.838 RESID 45 (H): HA 5.389 5.389 5.033 0.356 RESID 45 (H): C 174.918 174.918 174.046 0.872 RESID 45 (H): CA 53.158 53.158 54.784 -1.626 RESID 45 (H): CB 33.390 33.390 32.643 0.747 RESID 45 (H): H 9.202 9.202 8.940 0.262 RESID 46 (R): N 122.260 122.260 122.507 -0.247 RESID 46 (R): HA 5.217 5.217 5.106 0.111 RESID 46 (R): C 176.255 176.255 175.130 1.125 RESID 46 (R): CA 54.844 54.844 54.971 -0.127 RESID 46 (R): CB 32.393 32.393 34.642 -2.249 RESID 46 (R): H 8.847 8.847 8.871 -0.024 RESID 47 (G): N 114.135 114.135 108.139 5.996 RESID 47 (G): C 171.175 171.175 172.178 -1.003 RESID 47 (G): CA 47.672 47.672 45.893 1.779 RESID 47 (G): H 8.210 8.210 8.659 -0.449 RESID 48 (C): N 118.698 118.698 120.551 -1.853 RESID 48 (C): HA 5.192 5.192 5.662 -0.470 RESID 48 (C): C 173.522 173.522 175.885 -2.363 RESID 48 (C): CA 58.600 58.600 56.255 2.345 RESID 48 (C): CB 44.933 44.933 28.406 16.527 RESID 48 (C): H 8.322 8.322 8.080 0.242 RESID 49 (G): N 112.213 112.213 111.137 1.076 RESID 49 (G): C 170.413 170.413 173.438 -3.025 RESID 49 (G): CA 43.104 43.104 45.013 -1.909 RESID 49 (G): H 8.679 8.679 8.915 -0.236 RESID 50 (N): N 115.420 115.420 117.693 -2.273 RESID 50 (N): HA 4.028 4.028 4.103 -0.075 RESID 50 (N): C 173.574 173.574 175.753 -2.179 RESID 50 (N): CA 54.381 54.381 54.697 -0.316 RESID 50 (N): CB 42.721 42.721 37.344 5.377 RESID 50 (N): H 8.103 8.103 7.739 0.364 RESID 51 (L): HA 4.655 4.655 4.127 0.528 RESID 51 (L): C 176.323 176.323 175.696 0.627 RESID 51 (L): CA 54.399 54.399 55.002 -0.603 RESID 51 (L): CB 45.606 45.606 40.295 5.311 RESID 52 (H): N 115.835 115.835 118.690 -2.855 RESID 52 (H): HA 4.987 4.987 4.937 0.050 RESID 52 (H): C 176.442 176.442 174.214 2.228 RESID 52 (H): CA 55.983 55.983 55.137 0.846 RESID 52 (H): CB 26.270 26.270 30.361 -4.091 RESID 52 (H): H 8.904 8.904 8.163 0.741 RESID 53 (R): N 124.169 124.169 126.545 -2.376 RESID 53 (R): HA 3.320 3.320 4.602 -1.282 RESID 53 (R): C 177.862 177.862 177.314 0.548 RESID 53 (R): CA 57.358 57.358 57.364 -0.006 RESID 53 (R): CB 29.654 29.654 31.355 -1.700 RESID 53 (R): H 8.876 8.876 8.878 -0.002 RESID 54 (E): N 118.465 118.465 119.653 -1.188 RESID 54 (E): HA 4.033 4.033 4.043 -0.010 RESID 54 (E): C 177.704 177.704 177.146 0.558 RESID 54 (E): CA 58.743 58.743 59.016 -0.273 RESID 54 (E): CB 26.944 26.944 28.436 -1.492 RESID 54 (E): H 9.759 9.759 8.810 0.949 RESID 55 (L): N 120.238 120.238 117.081 3.157 RESID 55 (L): HA 4.056 4.056 4.235 -0.179 RESID 55 (L): C 177.601 177.601 176.687 0.914 RESID 55 (L): CA 55.882 55.882 54.595 1.287 RESID 55 (L): CB 41.225 41.225 41.389 -0.164 RESID 55 (L): H 7.351 7.351 7.709 -0.358 RESID 56 (C): N 115.234 115.234 116.105 -0.871 RESID 56 (C): HA 4.261 4.261 3.892 0.369 RESID 56 (C): C 175.060 175.060 174.874 0.186 RESID 56 (C): CA 55.883 55.883 58.291 -2.408 RESID 56 (C): CB 38.516 38.516 25.225 13.291 RESID 56 (C): H 7.640 7.640 7.681 -0.041 RESID 57 (R): N 119.272 119.272 116.219 3.053 RESID 57 (R): HA 4.484 4.484 4.286 0.198 RESID 57 (R): C 176.114 176.114 175.996 0.118 RESID 57 (R): CA 55.323 55.323 56.099 -0.776 RESID 57 (R): CB 31.650 31.650 30.834 0.816 RESID 57 (R): H 7.626 7.626 7.137 0.489 RESID 58 (G): N 108.813 108.813 110.857 -2.044 RESID 58 (G): C 173.663 173.663 173.113 0.550 RESID 58 (G): CA 45.357 45.357 44.667 0.690 RESID 58 (G): H 8.139 8.139 7.712 0.427 RESID 59 (R): N 121.042 121.042 119.678 1.364 RESID 59 (R): HA 4.756 4.756 4.685 0.071 RESID 59 (R): C 174.784 174.784 174.632 0.152 RESID 59 (R): CA 53.834 53.834 54.578 -0.744 RESID 59 (R): CB 30.716 30.716 30.128 0.588 RESID 59 (R): H 8.216 8.216 8.277 -0.061 RESID 60 (P): HA 4.474 4.474 4.466 0.008 RESID 60 (P): C 176.726 176.726 176.241 0.485 RESID 60 (P): CA 63.849 63.849 63.521 0.328 RESID 60 (P): CB 31.909 31.909 30.491 1.418 RESID 61 (T): N 110.945 110.945 116.894 -5.949 RESID 61 (T): HA 4.426 4.426 4.178 0.248 RESID 61 (T): C 174.238 174.238 175.916 -1.678 RESID 61 (T): CA 61.219 61.219 62.735 -1.516 RESID 61 (T): CB 70.449 70.449 69.235 1.214 RESID 61 (T): H 7.940 7.940 8.298 -0.358 RESID 62 (E): N 119.936 119.936 120.678 -0.742 RESID 62 (E): HA 4.170 4.170 3.926 0.244 RESID 62 (E): C 175.889 175.889 176.471 -0.582 RESID 62 (E): CA 57.090 57.090 58.408 -1.319 RESID 62 (E): CB 30.109 30.109 27.512 2.597 RESID 62 (E): H 8.342 8.342 8.695 -0.353 RESID 63 (F): N 117.934 117.934 115.174 2.760 RESID 63 (F): HA 4.599 4.599 4.760 -0.161 RESID 63 (F): C 175.367 175.367 174.171 1.196 RESID 63 (F): CA 58.150 58.150 57.153 0.997 RESID 63 (F): CB 39.511 39.511 39.529 -0.018 RESID 63 (F): H 8.137 8.137 7.752 0.385 RESID 64 (V): N 120.294 120.294 120.966 -0.672 RESID 64 (V): HA 4.383 4.383 4.146 0.237 RESID 64 (V): C 174.649 174.649 174.883 -0.234 RESID 64 (V): CA 62.287 62.287 60.626 1.661 RESID 64 (V): CB 33.405 33.405 32.170 1.235 RESID 64 (V): H 7.792 7.792 7.279 0.513 RESID 65 (N): N 121.166 121.166 122.899 -1.733 RESID 65 (N): HA 4.897 4.897 4.592 0.305 RESID 65 (N): C 173.716 173.716 174.147 -0.431 RESID 65 (N): CA 52.908 52.908 53.036 -0.128 RESID 65 (N): CB 40.357 40.357 37.544 2.813 RESID 65 (N): H 8.455 8.455 8.220 0.235 RESID 66 (H): N 121.303 121.303 125.913 -4.610 RESID 66 (H): HA 5.051 5.051 5.330 -0.279 RESID 66 (H): C 172.730 172.730 173.811 -1.081 RESID 66 (H): CA 55.764 55.764 55.177 0.587 RESID 66 (H): CB 31.856 31.856 29.590 2.266 RESID 66 (H): H 8.128 8.128 7.946 0.182 RESID 67 (Y): N 125.626 125.626 128.478 -2.852 RESID 67 (Y): HA 4.937 4.937 4.805 0.132 RESID 67 (Y): C 174.178 174.178 173.580 0.598 RESID 67 (Y): CA 57.181 57.181 57.855 -0.674 RESID 67 (Y): CB 42.147 42.147 41.531 0.616 RESID 67 (Y): H 9.065 9.065 8.434 0.631 RESID 68 (C): N 123.801 123.801 120.759 3.042 RESID 68 (C): HA 5.799 5.799 5.572 0.227 RESID 68 (C): C 171.347 171.347 173.709 -2.362 RESID 68 (C): CA 51.895 51.895 56.577 -4.682 RESID 68 (C): CB 45.198 45.198 29.543 15.655 RESID 68 (C): H 7.902 7.902 7.343 0.559 RESID 69 (C): N 115.715 115.715 119.814 -4.099 RESID 69 (C): HA 4.782 4.782 4.526 0.256 RESID 69 (C): C 173.552 173.552 173.952 -0.400 RESID 69 (C): CA 54.996 54.996 58.647 -3.651 RESID 69 (C): CB 44.900 44.900 30.743 14.157 RESID 69 (C): H 8.843 8.843 8.711 0.132 RESID 70 (D): N 120.487 120.487 119.399 1.088 RESID 70 (D): HA 5.164 5.164 4.813 0.351 RESID 70 (D): C 174.507 174.507 174.718 -0.211 RESID 70 (D): CA 54.827 54.827 54.147 0.680 RESID 70 (D): CB 42.481 42.481 41.504 0.977 RESID 70 (D): H 8.531 8.531 8.729 -0.198 RESID 71 (S): N 113.179 113.179 114.353 -1.174 RESID 71 (S): HA 4.896 4.896 4.627 0.269 RESID 71 (S): C 173.387 173.387 173.556 -0.169 RESID 71 (S): CA 57.709 57.709 56.448 1.261 RESID 71 (S): CB 66.587 66.587 65.845 0.742 RESID 71 (S): H 7.641 7.641 7.594 0.047 RESID 72 (H): N 119.348 119.348 119.702 -0.354 RESID 72 (H): HA 4.538 4.538 4.557 -0.019 RESID 72 (H): C 176.173 176.173 175.978 0.195 RESID 72 (H): CA 58.734 58.734 56.080 2.654 RESID 72 (H): CB 31.776 31.776 29.768 2.008 RESID 72 (H): H 8.308 8.308 8.227 0.081 RESID 73 (L): N 123.124 123.124 121.440 1.684 RESID 73 (L): HA 3.768 3.768 4.006 -0.238 RESID 73 (L): C 178.572 178.572 175.609 2.963 RESID 73 (L): CA 56.602 56.602 55.838 0.764 RESID 73 (L): CB 40.002 40.002 39.911 0.091 RESID 73 (L): H 9.769 9.769 9.115 0.654 RESID 74 (C): N 116.789 116.789 118.125 -1.336 RESID 74 (C): HA 4.422 4.422 4.524 -0.102 RESID 74 (C): C 174.644 174.644 176.362 -1.718 RESID 74 (C): CA 58.560 58.560 59.522 -0.962 RESID 74 (C): CB 44.268 44.268 28.098 16.170 RESID 74 (C): H 8.488 8.488 7.988 0.500 RESID 75 (N): N 118.193 118.193 120.294 -2.101 RESID 75 (N): HA 4.418 4.418 4.615 -0.197 RESID 75 (N): C 175.216 175.216 176.509 -1.293 RESID 75 (N): CA 52.578 52.578 55.335 -2.757 RESID 75 (N): CB 37.613 37.613 37.161 0.452 RESID 75 (N): H 8.432 8.432 8.000 0.432 RESID 76 (H): N 120.329 120.329 118.919 1.410 RESID 76 (H): HA 4.167 4.167 4.411 -0.244 RESID 76 (H): C 174.631 174.631 174.197 0.434 RESID 76 (H): CA 59.328 59.328 58.961 0.367 RESID 76 (H): CB 29.708 29.708 29.837 -0.129 RESID 76 (H): H 7.768 7.768 8.555 -0.787 RESID 77 (N): N 115.167 115.167 115.347 -0.180 RESID 77 (N): HA 4.558 4.558 4.759 -0.201 RESID 77 (N): C 174.522 174.522 174.558 -0.036 RESID 77 (N): CA 52.864 52.864 52.083 0.781 RESID 77 (N): CB 38.719 38.719 39.571 -0.852 RESID 77 (N): H 8.457 8.457 7.549 0.908 RESID 78 (V): N 119.202 119.202 121.728 -2.526 RESID 78 (V): HA 3.843 3.843 4.133 -0.290 RESID 78 (V): C 174.709 174.709 174.804 -0.095 RESID 78 (V): CA 62.643 62.643 61.527 1.116 RESID 78 (V): CB 33.309 33.309 33.366 -0.057 RESID 78 (V): H 6.691 6.691 7.116 -0.425 RESID 79 (S): HA 4.846 4.846 4.510 0.336 RESID 79 (S): C 174.082 174.082 173.532 0.550 RESID 79 (S): CA 56.222 56.222 57.677 -1.455 RESID 79 (S): CB 64.855 64.855 62.886 1.969 RESID 80 (L): N 126.815 126.815 126.531 0.284 RESID 80 (L): HA 4.360 4.360 4.448 -0.088 RESID 80 (L): C 176.897 176.897 176.440 0.457 RESID 80 (L): CA 54.300 54.300 54.860 -0.560 RESID 80 (L): CB 42.671 42.671 42.893 -0.222 RESID 80 (L): H 9.623 9.623 8.137 1.486 RESID 81 (V): N 117.921 117.921 122.713 -4.792 RESID 81 (V): HA 3.944 3.944 3.791 0.153 RESID 81 (V): C 175.889 175.889 175.810 0.079 RESID 81 (V): CA 62.536 62.536 63.093 -0.557 RESID 81 (V): CB 32.869 32.869 31.973 0.896 RESID 81 (V): H 7.824 7.824 7.601 0.223 RESID 82 (L): N 124.533 124.533 127.039 -2.506 RESID 82 (L): HA 4.291 4.291 4.418 -0.127 RESID 82 (L): C 177.197 177.197 175.680 1.517 RESID 82 (L): CA 55.131 55.131 54.988 0.143 RESID 82 (L): CB 42.291 42.291 42.138 0.153 RESID 82 (L): H 8.059 8.059 8.406 -0.347 RESID 83 (E): N 120.926 120.926 120.396 0.530 RESID 83 (E): HA 4.182 4.182 4.294 -0.112 RESID 83 (E): C 175.897 175.897 175.309 0.588 RESID 83 (E): CA 56.515 56.515 55.532 0.983 RESID 83 (E): CB 30.167 30.167 31.084 -0.917 RESID 83 (E): H 8.047 8.047 7.829 0.218 RESID 84 (A): N 124.350 124.350 122.503 1.847 RESID 84 (A): HA 4.304 4.304 4.243 0.061 RESID 84 (A): C 177.704 177.704 177.378 0.326 RESID 84 (A): CA 52.535 52.535 52.703 -0.168 RESID 84 (A): CB 19.334 19.334 19.133 0.201 RESID 84 (A): H 8.162 8.162 8.152 0.010 RESID 85 (T): N 112.934 112.934 117.104 -4.170 RESID 85 (T): HA 4.264 4.264 4.220 0.044 RESID 85 (T): C 174.231 174.231 173.944 0.287 RESID 85 (T): CA 61.831 61.831 62.959 -1.128 RESID 85 (T): CB 69.955 69.955 67.958 1.997 RESID 85 (T): H 7.981 7.981 8.259 -0.278 RESID 86 (Q): N 123.516 123.516 127.480 -3.964 RESID 86 (Q): HA 4.610 4.610 4.644 -0.034 RESID 86 (Q): C 173.352 173.352 173.113 0.239 RESID 86 (Q): CA 53.606 53.606 52.531 1.075 RESID 86 (Q): CB 29.094 29.094 31.041 -1.947 RESID 86 (Q): H 8.217 8.217 7.723 0.494 RESID 88 (P): HA 4.413 4.413 4.647 -0.234 RESID 88 (P): C 176.930 176.930 175.836 1.094 RESID 88 (P): CA 63.105 63.105 62.613 0.492 RESID 88 (P): CB 32.160 32.160 31.849 0.312 RESID 89 (S): N 116.298 116.298 120.327 -4.029 RESID 89 (S): HA 4.419 4.419 4.517 -0.098 RESID 89 (S): C 174.469 174.469 172.821 1.648 RESID 89 (S): CA 58.378 58.378 59.009 -0.631 RESID 89 (S): CB 63.995 63.995 63.798 0.196 RESID 89 (S): H 8.358 8.358 9.263 -0.905 RESID 90 (E): N 122.340 122.340 126.078 -3.738 RESID 90 (E): HA 4.647 4.647 3.829 0.818 RESID 90 (E): C 175.971 175.971 175.082 0.889 RESID 90 (E): CA 56.350 56.350 57.648 -1.298 RESID 90 (E): CB 30.349 30.349 28.946 1.403 RESID 90 (E): H 8.338 8.338 8.213 0.125 RESID 91 (Q): N 122.043 122.043 125.286 -3.243 RESID 91 (Q): HA 4.603 4.603 4.681 -0.078 RESID 91 (Q): C 173.879 173.879 175.699 -1.820 RESID 91 (Q): CA 53.624 53.624 53.089 0.535 RESID 91 (Q): CB 29.090 29.090 28.412 0.678 RESID 91 (Q): H 8.317 8.317 8.560 -0.243 RESID 92 (P): HA 4.417 4.417 4.406 0.011 RESID 92 (P): C 177.488 177.488 176.979 0.509 RESID 92 (P): CA 63.383 63.383 63.707 -0.324 RESID 92 (P): CB 32.153 32.153 32.196 -0.043 RESID 93 (G): N 109.201 109.201 109.453 -0.252 RESID 93 (G): C 174.619 174.619 173.745 0.874 RESID 93 (G): CA 45.343 45.343 45.463 -0.120 RESID 93 (G): H 8.480 8.480 7.883 0.597 RESID 94 (T): N 112.828 112.828 114.988 -2.160 RESID 94 (T): HA 4.356 4.356 4.483 -0.127 RESID 94 (T): C 174.510 174.510 173.669 0.841 RESID 94 (T): CA 61.816 61.816 61.189 0.627 RESID 94 (T): CB 69.913 69.913 70.376 -0.463 RESID 94 (T): H 8.044 8.044 7.968 0.076 RESID 95 (D): N 122.173 122.173 120.491 1.682 RESID 95 (D): HA 4.606 4.606 4.787 -0.181 RESID 95 (D): C 176.584 176.584 176.396 0.188 RESID 95 (D): CA 54.631 54.631 54.333 0.298 RESID 95 (D): CB 41.067 41.067 43.630 -2.563 RESID 95 (D): H 8.413 8.413 8.438 -0.025 RESID 96 (G): N 109.220 109.220 107.837 1.383 RESID 96 (G): C 173.454 173.454 172.707 0.747 RESID 96 (G): CA 45.665 45.665 44.704 0.961 RESID 96 (G): H 8.290 8.290 7.750 0.540 N HA C CA CB H RESID 3 (V): 3.488 -0.203 0.174 0.896 -0.315 0.135 RESID 4 (K): 4.074 0.030 -0.392 0.168 0.262 -0.034 RESID 5 (P): ----- 0.132 0.082 -0.725 0.994 ----- RESID 6 (S): -2.789 0.556 0.399 -0.619 1.898 -0.455 RESID 7 (R): 5.172 0.707 0.959 -1.289 1.737 0.106 RESID 8 (G): 4.288 ----- 0.207 -0.376 ----- 0.389 RESID 9 (P): ----- -0.194 0.504 1.177 -0.773 ----- RESID 10 (L): -0.111 -0.298 -0.630 0.547 1.867 -0.229 RESID 11 (V): -6.304 0.123 -1.660 -1.147 1.657 1.212 RESID 12 (T): -3.542 0.334 -0.753 -1.098 -0.401 0.225 RESID 13 (C): -0.093 -0.029 -0.254 -5.872 10.825 -0.062 RESID 14 (T): 2.631 -0.074 -1.459 1.438 0.328 0.145 RESID 15 (C): 0.056 -0.256 0.056 -0.228 9.791 -1.036 RESID 16 (E): 0.611 -0.103 -2.249 1.312 3.322 0.299 RESID 17 (S): 6.510 0.417 1.269 -2.400 2.358 -0.524 RESID 18 (P): ----- 0.000 -0.106 0.685 -0.263 ----- RESID 19 (H): -2.986 0.042 0.851 -1.845 -0.938 -0.031 RESID 20 (C): 3.233 -0.317 0.646 0.387 10.610 -0.252 RESID 21 (K): 3.022 0.044 -1.259 -0.584 -0.829 0.114 RESID 22 (G): 2.065 ----- -1.433 -1.435 ----- -0.067 RESID 23 (P): ----- 0.200 1.376 -0.495 0.534 ----- RESID 24 (T): 0.016 0.323 -0.797 -1.342 1.265 -0.466 RESID 25 (C): -2.828 -0.070 -1.257 -3.728 15.708 0.045 RESID 26 (R): -4.941 0.619 1.124 -1.561 1.631 -0.081 RESID 27 (G): 0.393 ----- -2.092 -0.414 ----- 0.375 RESID 28 (A): 1.058 -0.338 1.435 3.307 -1.063 -0.647 RESID 29 (W): -1.630 -0.079 -0.718 3.413 0.078 0.786 RESID 30 (C): -5.392 0.271 1.345 -6.868 10.486 0.397 RESID 31 (T): -8.154 0.371 2.932 -0.195 2.459 -0.437 RESID 32 (V): 2.071 -0.284 -0.161 4.722 0.401 -0.135 RESID 33 (V): 5.965 0.008 0.068 0.387 1.850 -0.101 RESID 34 (L): -1.535 -0.168 -0.709 0.850 1.034 0.566 RESID 35 (V): -3.813 -0.207 -0.821 0.045 3.579 -0.137 RESID 36 (R): -2.136 0.337 -0.654 -0.538 1.254 0.751 RESID 37 (E): 3.285 0.142 -0.905 -0.736 1.821 0.131 RESID 38 (E): 1.836 0.084 1.052 1.034 0.499 -0.211 RESID 39 (G): 3.732 ----- 0.296 0.687 ----- 0.040 RESID 40 (R): -1.338 -0.090 2.141 -0.416 0.952 0.004 RESID 41 (H): 3.922 -0.145 0.534 1.109 -2.627 0.323 RESID 42 (P): ----- -0.318 -0.275 0.703 0.049 ----- RESID 43 (Q): -3.110 0.077 -0.305 -0.411 0.128 0.246 RESID 44 (E): -4.496 0.808 0.348 -0.378 1.455 0.033 RESID 45 (H): -2.838 0.356 0.872 -1.626 0.747 0.262 RESID 46 (R): -0.247 0.111 1.125 -0.127 -2.249 -0.024 RESID 47 (G): 5.996 ----- -1.003 1.779 ----- -0.449 RESID 48 (C): -1.853 -0.470 -2.363 2.345 16.527 0.242 RESID 49 (G): 1.076 ----- -3.025 -1.909 ----- -0.236 RESID 50 (N): -2.273 -0.075 -2.179 -0.316 5.377 0.364 RESID 51 (L): ----- 0.528 0.627 -0.603 5.311 ----- RESID 52 (H): -2.855 0.050 2.228 0.846 -4.091 0.741 RESID 53 (R): -2.376 -1.282 0.548 -0.006 -1.700 -0.002 RESID 54 (E): -1.188 -0.010 0.558 -0.273 -1.492 0.949 RESID 55 (L): 3.157 -0.179 0.914 1.287 -0.164 -0.358 RESID 56 (C): -0.871 0.369 0.186 -2.408 13.291 -0.041 RESID 57 (R): 3.053 0.198 0.118 -0.776 0.816 0.489 RESID 58 (G): -2.044 ----- 0.550 0.690 ----- 0.427 RESID 59 (R): 1.364 0.071 0.152 -0.744 0.588 -0.061 RESID 60 (P): ----- 0.008 0.485 0.328 1.418 ----- RESID 61 (T): -5.949 0.248 -1.678 -1.516 1.214 -0.358 RESID 62 (E): -0.742 0.244 -0.582 -1.319 2.597 -0.353 RESID 63 (F): 2.760 -0.161 1.196 0.997 -0.018 0.385 RESID 64 (V): -0.672 0.237 -0.234 1.661 1.235 0.513 RESID 65 (N): -1.733 0.305 -0.431 -0.128 2.813 0.235 RESID 66 (H): -4.610 -0.279 -1.081 0.587 2.266 0.182 RESID 67 (Y): -2.852 0.132 0.598 -0.674 0.616 0.631 RESID 68 (C): 3.042 0.227 -2.362 -4.682 15.655 0.559 RESID 69 (C): -4.099 0.256 -0.400 -3.651 14.157 0.132 RESID 70 (D): 1.088 0.351 -0.211 0.680 0.977 -0.198 RESID 71 (S): -1.174 0.269 -0.169 1.261 0.742 0.047 RESID 72 (H): -0.354 -0.019 0.195 2.654 2.008 0.081 RESID 73 (L): 1.684 -0.238 2.963 0.764 0.091 0.654 RESID 74 (C): -1.336 -0.102 -1.718 -0.962 16.170 0.500 RESID 75 (N): -2.101 -0.197 -1.293 -2.757 0.452 0.432 RESID 76 (H): 1.410 -0.244 0.434 0.367 -0.129 -0.787 RESID 77 (N): -0.180 -0.201 -0.036 0.781 -0.852 0.908 RESID 78 (V): -2.526 -0.290 -0.095 1.116 -0.057 -0.425 RESID 79 (S): ----- 0.336 0.550 -1.455 1.969 ----- RESID 80 (L): 0.284 -0.088 0.457 -0.560 -0.222 1.486 RESID 81 (V): -4.792 0.153 0.079 -0.557 0.896 0.223 RESID 82 (L): -2.506 -0.127 1.517 0.143 0.153 -0.347 RESID 83 (E): 0.530 -0.112 0.588 0.983 -0.917 0.218 RESID 84 (A): 1.847 0.061 0.326 -0.168 0.201 0.010 RESID 85 (T): -4.170 0.044 0.287 -1.128 1.997 -0.278 RESID 86 (Q): -3.964 -0.034 0.239 1.075 -1.947 0.494 RESID 88 (P): ----- -0.234 1.094 0.492 0.312 ----- RESID 89 (S): -4.029 -0.098 1.648 -0.631 0.196 -0.905 RESID 90 (E): -3.738 0.818 0.889 -1.298 1.403 0.125 RESID 91 (Q): -3.243 -0.078 -1.820 0.535 0.678 -0.243 RESID 92 (P): ----- 0.011 0.509 -0.324 -0.043 ----- RESID 93 (G): -0.252 ----- 0.874 -0.120 ----- 0.597 RESID 94 (T): -2.160 -0.127 0.841 0.627 -0.463 0.076 RESID 95 (D): 1.682 -0.181 0.188 0.298 -2.563 -0.025 RESID 96 (G): 1.383 ----- 0.747 0.961 ----- 0.540 DATA CS_STAT_INFO N RMS: 3.141 ppm Count: 83 Average Difference: 0.496 +/- 3.120 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 103 Average Difference: -0.021 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.132 ppm Count: 94 Average Difference: -0.023 +/- 1.137 ppm DATA CS_STAT_INFO CA RMS: 1.709 ppm Count: 94 Average Difference: 0.199 +/- 1.706 ppm DATA CS_STAT_INFO CB RMS: 4.919 ppm Count: 85 Average Difference: -2.109 +/- 4.470 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 83 Average Difference: -0.106 +/- 0.446 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.409 4.409 4.533 -0.124 RESID 2 (P): C 176.726 176.726 175.699 1.027 RESID 2 (P): CA 63.021 63.021 62.840 0.181 RESID 2 (P): CB 32.135 32.135 31.145 0.990 RESID 3 (V): N 120.494 120.494 121.558 -1.064 RESID 3 (V): HA 3.994 3.994 4.044 -0.050 RESID 3 (V): C 175.979 175.979 175.790 0.189 RESID 3 (V): CA 62.467 62.467 61.206 1.261 RESID 3 (V): CB 32.545 32.545 32.367 0.178 RESID 3 (V): H 8.140 8.140 7.221 0.919 RESID 4 (K): N 126.411 126.411 128.956 -2.545 RESID 4 (K): HA 4.584 4.584 4.362 0.222 RESID 4 (K): C 174.350 174.350 174.838 -0.488 RESID 4 (K): CA 54.055 54.055 54.664 -0.609 RESID 4 (K): CB 32.579 32.579 31.654 0.925 RESID 4 (K): H 8.276 8.276 8.359 -0.083 RESID 5 (P): HA 4.425 4.425 4.319 0.106 RESID 5 (P): C 176.929 176.929 176.192 0.737 RESID 5 (P): CA 63.195 63.195 63.520 -0.325 RESID 5 (P): CB 32.088 32.088 30.911 1.177 RESID 6 (S): N 115.564 115.564 119.912 -4.348 RESID 6 (S): HA 4.379 4.379 3.910 0.469 RESID 6 (S): C 174.458 174.458 173.777 0.681 RESID 6 (S): CA 58.418 58.418 59.322 -0.904 RESID 6 (S): CB 63.981 63.981 61.850 2.131 RESID 6 (S): H 8.283 8.283 8.616 -0.333 RESID 7 (R): N 122.599 122.599 116.750 5.849 RESID 7 (R): HA 4.424 4.424 3.785 0.639 RESID 7 (R): C 176.216 176.216 175.506 0.710 RESID 7 (R): CA 56.083 56.083 57.894 -1.811 RESID 7 (R): CB 31.142 31.142 29.456 1.686 RESID 7 (R): H 8.321 8.321 8.126 0.195 RESID 8 (G): N 110.092 110.092 106.761 3.331 RESID 8 (G): C 171.536 171.536 172.279 -0.743 RESID 8 (G): CA 44.474 44.474 44.676 -0.202 RESID 8 (G): H 8.248 8.248 7.538 0.710 RESID 9 (P): HA 4.425 4.425 4.444 -0.019 RESID 9 (P): C 176.675 176.675 175.697 0.978 RESID 9 (P): CA 63.200 63.200 63.190 0.010 RESID 9 (P): CB 32.242 32.242 31.537 0.705 RESID 10 (L): N 120.335 120.335 126.397 -6.062 RESID 10 (L): HA 4.515 4.515 4.948 -0.433 RESID 10 (L): C 176.413 176.413 176.889 -0.476 RESID 10 (L): CA 54.400 54.400 53.924 0.476 RESID 10 (L): CB 43.946 43.946 42.014 1.932 RESID 10 (L): H 8.018 8.018 8.407 -0.389 RESID 11 (V): N 120.543 120.543 126.483 -5.940 RESID 11 (V): HA 4.455 4.455 4.382 0.073 RESID 11 (V): C 174.141 174.141 175.975 -1.834 RESID 11 (V): CA 60.268 60.268 60.701 -0.433 RESID 11 (V): CB 35.006 35.006 32.293 2.713 RESID 11 (V): H 9.111 9.111 7.755 1.356 RESID 12 (T): N 120.707 120.707 124.589 -3.882 RESID 12 (T): HA 4.883 4.883 5.154 -0.271 RESID 12 (T): C 173.103 173.103 173.630 -0.527 RESID 12 (T): CA 62.760 62.760 63.542 -0.782 RESID 12 (T): CB 69.037 69.037 70.060 -1.023 RESID 12 (T): H 8.886 8.886 8.615 0.271 RESID 13 (C): N 124.651 124.651 123.434 1.217 RESID 13 (C): HA 4.882 4.882 4.854 0.028 RESID 13 (C): C 174.463 174.463 173.487 0.976 RESID 13 (C): CA 52.122 52.122 58.587 -6.465 RESID 13 (C): CB 42.407 42.407 31.955 10.452 RESID 13 (C): H 9.165 9.165 8.225 0.940 RESID 14 (T): N 121.496 121.496 118.649 2.847 RESID 14 (T): HA 4.001 4.001 4.233 -0.232 RESID 14 (T): C 172.453 172.453 174.244 -1.791 RESID 14 (T): CA 66.024 66.024 64.885 1.139 RESID 14 (T): CB 69.319 69.319 69.126 0.193 RESID 14 (T): H 8.931 8.931 8.764 0.167 RESID 15 (C): N 129.296 129.296 126.195 3.101 RESID 15 (C): HA 5.034 5.034 5.850 -0.816 RESID 15 (C): C 174.111 174.111 173.405 0.706 RESID 15 (C): CA 57.007 57.007 57.153 -0.146 RESID 15 (C): CB 37.153 37.153 31.655 5.498 RESID 15 (C): H 8.227 8.227 8.463 -0.236 RESID 16 (E): N 127.625 127.625 121.738 5.887 RESID 16 (E): HA 4.513 4.513 4.600 -0.087 RESID 16 (E): C 173.185 173.185 174.769 -1.584 RESID 16 (E): CA 56.082 56.082 56.343 -0.261 RESID 16 (E): CB 32.050 32.050 31.226 0.824 RESID 16 (E): H 9.106 9.106 8.259 0.847 RESID 17 (S): N 123.384 123.384 115.659 7.725 RESID 17 (S): HA 4.503 4.503 4.035 0.468 RESID 17 (S): C 172.946 172.946 171.811 1.135 RESID 17 (S): CA 57.341 57.341 59.846 -2.505 RESID 17 (S): CB 63.379 63.379 61.887 1.492 RESID 17 (S): H 7.770 7.770 8.751 -0.981 RESID 18 (P): HA 4.352 4.352 4.496 -0.144 RESID 18 (P): C 176.600 176.600 176.522 0.078 RESID 18 (P): CA 64.427 64.427 62.943 1.484 RESID 18 (P): CB 32.007 32.007 32.221 -0.214 RESID 19 (H): N 113.110 113.110 113.707 -0.597 RESID 19 (H): HA 4.678 4.678 4.647 0.031 RESID 19 (H): C 175.396 175.396 174.230 1.166 RESID 19 (H): CA 55.029 55.029 55.668 -0.639 RESID 19 (H): CB 29.408 29.408 29.207 0.201 RESID 19 (H): H 7.898 7.898 7.345 0.553 RESID 20 (C): N 119.283 119.283 118.005 1.278 RESID 20 (C): HA 4.364 4.364 4.632 -0.268 RESID 20 (C): C 174.956 174.956 174.119 0.837 RESID 20 (C): CA 57.764 57.764 57.940 -0.176 RESID 20 (C): CB 42.002 42.002 32.067 9.935 RESID 20 (C): H 7.305 7.305 7.473 -0.168 RESID 21 (K): N 124.199 124.199 122.558 1.641 RESID 21 (K): HA 4.403 4.403 4.351 0.052 RESID 21 (K): C 175.650 175.650 176.964 -1.314 RESID 21 (K): CA 56.112 56.112 57.393 -1.281 RESID 21 (K): CB 32.166 32.166 32.436 -0.270 RESID 21 (K): H 8.851 8.851 8.830 0.021 RESID 22 (G): N 108.943 108.943 107.362 1.581 RESID 22 (G): C 171.467 171.467 172.792 -1.325 RESID 22 (G): CA 44.437 44.437 45.666 -1.230 RESID 22 (G): H 7.768 7.768 7.894 -0.126 RESID 23 (P): HA 4.814 4.814 4.563 0.251 RESID 23 (P): C 177.578 177.578 175.736 1.842 RESID 23 (P): CA 64.210 64.210 64.371 -0.161 RESID 23 (P): CB 32.385 32.385 32.730 -0.345 RESID 24 (T): N 108.931 108.931 107.393 1.538 RESID 24 (T): HA 5.358 5.358 4.790 0.568 RESID 24 (T): C 173.043 173.043 173.374 -0.331 RESID 24 (T): CA 59.041 59.041 59.780 -0.739 RESID 24 (T): CB 73.255 73.255 71.900 1.355 RESID 24 (T): H 7.599 7.599 7.893 -0.294 RESID 25 (C): N 115.152 115.152 117.074 -1.922 RESID 25 (C): HA 4.866 4.866 4.759 0.107 RESID 25 (C): C 171.952 171.952 173.796 -1.844 RESID 25 (C): CA 53.487 53.487 58.035 -4.548 RESID 25 (C): CB 46.385 46.385 30.929 15.456 RESID 25 (C): H 8.872 8.872 8.541 0.331 RESID 26 (R): N 119.551 119.551 125.018 -5.467 RESID 26 (R): HA 5.577 5.577 4.492 1.085 RESID 26 (R): C 176.621 176.621 175.547 1.074 RESID 26 (R): CA 54.125 54.125 56.518 -2.393 RESID 26 (R): CB 32.588 32.588 30.525 2.063 RESID 26 (R): H 8.481 8.481 8.790 -0.309 RESID 27 (G): N 111.192 111.192 113.068 -1.876 RESID 27 (G): C 170.250 170.250 173.051 -2.801 RESID 27 (G): CA 45.133 45.133 44.497 0.636 RESID 27 (G): H 8.866 8.866 8.319 0.547 RESID 28 (A): N 123.763 123.763 122.762 1.001 RESID 28 (A): HA 4.413 4.413 5.133 -0.720 RESID 28 (A): C 177.525 177.525 176.136 1.389 RESID 28 (A): CA 54.717 54.717 51.167 3.550 RESID 28 (A): CB 19.214 19.214 21.481 -2.267 RESID 28 (A): H 7.732 7.732 7.995 -0.263 RESID 29 (W): N 112.576 112.576 113.801 -1.225 RESID 29 (W): HA 4.640 4.640 4.823 -0.183 RESID 29 (W): C 172.901 172.901 173.483 -0.582 RESID 29 (W): CA 57.762 57.762 53.923 3.839 RESID 29 (W): CB 29.606 29.606 29.543 0.063 RESID 29 (W): H 7.830 7.830 7.291 0.539 RESID 30 (C): N 116.421 116.421 121.020 -4.599 RESID 30 (C): HA 5.894 5.894 5.433 0.461 RESID 30 (C): C 176.719 176.719 175.445 1.274 RESID 30 (C): CA 51.697 51.697 58.755 -7.058 RESID 30 (C): CB 38.255 38.255 27.089 11.166 RESID 30 (C): H 9.319 9.319 8.810 0.509 RESID 31 (T): N 110.073 110.073 119.420 -9.347 RESID 31 (T): HA 5.917 5.917 5.643 0.274 RESID 31 (T): C 177.249 177.249 174.252 2.997 RESID 31 (T): CA 59.845 59.845 60.077 -0.231 RESID 31 (T): CB 72.586 72.586 70.177 2.409 RESID 31 (T): H 8.936 8.936 8.894 0.042 RESID 32 (V): N 122.685 122.685 123.218 -0.533 RESID 32 (V): HA 4.762 4.762 4.621 0.141 RESID 32 (V): C 173.813 173.813 173.928 -0.115 RESID 32 (V): CA 63.719 63.719 60.540 3.179 RESID 32 (V): CB 34.872 34.872 34.236 0.636 RESID 32 (V): H 8.841 8.841 8.985 -0.144 RESID 33 (V): N 124.915 124.915 124.556 0.359 RESID 33 (V): HA 4.787 4.787 5.224 -0.437 RESID 33 (V): C 174.014 174.014 174.278 -0.264 RESID 33 (V): CA 60.462 60.462 60.801 -0.339 RESID 33 (V): CB 35.688 35.688 34.508 1.180 RESID 33 (V): H 9.047 9.047 8.309 0.738 RESID 34 (L): N 127.771 127.771 128.936 -1.165 RESID 34 (L): HA 4.889 4.889 5.014 -0.125 RESID 34 (L): C 175.433 175.433 175.839 -0.406 RESID 34 (L): CA 54.015 54.015 53.270 0.745 RESID 34 (L): CB 44.427 44.427 44.254 0.173 RESID 34 (L): H 8.450 8.450 8.284 0.166 RESID 35 (V): N 125.904 125.904 128.236 -2.332 RESID 35 (V): HA 4.376 4.376 4.074 0.302 RESID 35 (V): C 175.098 175.098 174.943 0.155 RESID 35 (V): CA 61.301 61.301 62.077 -0.776 RESID 35 (V): CB 34.190 34.190 31.558 2.632 RESID 35 (V): H 8.868 8.868 8.693 0.175 RESID 36 (R): N 127.282 127.282 128.680 -1.398 RESID 36 (R): HA 4.516 4.516 4.164 0.352 RESID 36 (R): C 175.068 175.068 176.074 -1.006 RESID 36 (R): CA 55.524 55.524 56.075 -0.551 RESID 36 (R): CB 31.603 31.603 31.393 0.210 RESID 36 (R): H 8.665 8.665 8.627 0.038 RESID 37 (E): N 124.628 124.628 122.050 2.578 RESID 37 (E): HA 4.398 4.398 4.201 0.197 RESID 37 (E): C 175.762 175.762 176.713 -0.951 RESID 37 (E): CA 55.477 55.477 57.346 -1.869 RESID 37 (E): CB 31.724 31.724 30.285 1.439 RESID 37 (E): H 8.458 8.458 8.489 -0.031 RESID 38 (E): N 123.236 123.236 119.758 3.478 RESID 38 (E): HA 4.028 4.028 4.059 -0.031 RESID 38 (E): C 177.354 177.354 176.757 0.597 RESID 38 (E): CA 57.924 57.924 56.766 1.158 RESID 38 (E): CB 29.270 29.270 28.412 0.858 RESID 38 (E): H 8.628 8.628 8.581 0.047 RESID 39 (G): N 111.764 111.764 110.137 1.627 RESID 39 (G): C 173.954 173.954 174.541 -0.587 RESID 39 (G): CA 45.592 45.592 45.020 0.572 RESID 39 (G): H 8.670 8.670 8.688 -0.018 RESID 40 (R): N 118.313 118.313 122.652 -4.339 RESID 40 (R): HA 4.589 4.589 4.477 0.112 RESID 40 (R): C 175.874 175.874 175.083 0.791 RESID 40 (R): CA 54.585 54.585 56.435 -1.851 RESID 40 (R): CB 32.502 32.502 31.680 0.821 RESID 40 (R): H 7.905 7.905 7.865 0.040 RESID 41 (H): N 120.013 120.013 115.811 4.202 RESID 41 (H): HA 4.855 4.855 4.962 -0.107 RESID 41 (H): C 173.290 173.290 172.579 0.711 RESID 41 (H): CA 54.206 54.206 54.838 -0.632 RESID 41 (H): CB 28.189 28.189 32.922 -4.733 RESID 41 (H): H 8.512 8.512 8.025 0.487 RESID 42 (P): HA 4.640 4.640 5.054 -0.414 RESID 42 (P): C 175.777 175.777 175.752 0.025 RESID 42 (P): CA 63.520 63.520 61.980 1.540 RESID 42 (P): CB 32.493 32.493 32.577 -0.083 RESID 43 (Q): N 120.474 120.474 123.994 -3.520 RESID 43 (Q): HA 4.597 4.597 4.483 0.114 RESID 43 (Q): C 173.963 173.963 174.656 -0.693 RESID 43 (Q): CA 54.484 54.484 54.466 0.018 RESID 43 (Q): CB 32.563 32.563 32.666 -0.103 RESID 43 (Q): H 8.524 8.524 8.279 0.245 RESID 44 (E): N 122.323 122.323 125.707 -3.384 RESID 44 (E): HA 5.087 5.087 4.272 0.815 RESID 44 (E): C 175.650 175.650 175.619 0.031 RESID 44 (E): CA 55.435 55.435 56.505 -1.070 RESID 44 (E): CB 31.538 31.538 29.755 1.783 RESID 44 (E): H 8.751 8.751 8.747 0.004 RESID 45 (H): N 122.818 122.818 125.448 -2.630 RESID 45 (H): HA 5.389 5.389 5.062 0.327 RESID 45 (H): C 174.918 174.918 174.044 0.874 RESID 45 (H): CA 53.158 53.158 54.728 -1.570 RESID 45 (H): CB 33.390 33.390 31.533 1.857 RESID 45 (H): H 9.202 9.202 8.907 0.295 RESID 46 (R): N 122.260 122.260 121.930 0.330 RESID 46 (R): HA 5.217 5.217 5.344 -0.127 RESID 46 (R): C 176.255 176.255 175.100 1.155 RESID 46 (R): CA 54.844 54.844 54.195 0.649 RESID 46 (R): CB 32.393 32.393 34.587 -2.194 RESID 46 (R): H 8.847 8.847 8.683 0.164 RESID 47 (G): N 114.135 114.135 107.826 6.309 RESID 47 (G): C 171.175 171.175 172.348 -1.173 RESID 47 (G): CA 47.672 47.672 46.405 1.267 RESID 47 (G): H 8.210 8.210 9.029 -0.819 RESID 48 (C): N 118.698 118.698 121.090 -2.392 RESID 48 (C): HA 5.192 5.192 5.494 -0.302 RESID 48 (C): C 173.522 173.522 175.008 -1.486 RESID 48 (C): CA 58.600 58.600 56.671 1.929 RESID 48 (C): CB 44.933 44.933 29.570 15.363 RESID 48 (C): H 8.322 8.322 8.374 -0.052 RESID 49 (G): N 112.213 112.213 111.319 0.894 RESID 49 (G): C 170.413 170.413 173.204 -2.791 RESID 49 (G): CA 43.104 43.104 44.667 -1.563 RESID 49 (G): H 8.679 8.679 8.498 0.181 RESID 50 (N): N 115.420 115.420 123.437 -8.017 RESID 50 (N): HA 4.028 4.028 4.507 -0.479 RESID 50 (N): C 173.574 173.574 174.903 -1.329 RESID 50 (N): CA 54.381 54.381 55.958 -1.577 RESID 50 (N): CB 42.721 42.721 38.694 4.027 RESID 50 (N): H 8.103 8.103 8.785 -0.682 RESID 51 (L): HA 4.655 4.655 4.357 0.298 RESID 51 (L): C 176.323 176.323 175.216 1.107 RESID 51 (L): CA 54.399 54.399 54.180 0.219 RESID 51 (L): CB 45.606 45.606 41.964 3.642 RESID 52 (H): N 115.835 115.835 119.749 -3.914 RESID 52 (H): HA 4.987 4.987 4.910 0.077 RESID 52 (H): C 176.442 176.442 175.413 1.029 RESID 52 (H): CA 55.983 55.983 55.765 0.218 RESID 52 (H): CB 26.270 26.270 31.126 -4.856 RESID 52 (H): H 8.904 8.904 7.849 1.055 RESID 53 (R): N 124.169 124.169 124.538 -0.369 RESID 53 (R): HA 3.320 3.320 4.627 -1.307 RESID 53 (R): C 177.862 177.862 177.472 0.390 RESID 53 (R): CA 57.358 57.358 56.717 0.641 RESID 53 (R): CB 29.654 29.654 31.246 -1.592 RESID 53 (R): H 8.876 8.876 8.874 0.002 RESID 54 (E): N 118.465 118.465 120.148 -1.683 RESID 54 (E): HA 4.033 4.033 4.114 -0.081 RESID 54 (E): C 177.704 177.704 177.743 -0.039 RESID 54 (E): CA 58.743 58.743 58.829 -0.086 RESID 54 (E): CB 26.944 26.944 27.891 -0.947 RESID 54 (E): H 9.759 9.759 8.757 1.002 RESID 55 (L): N 120.238 120.238 118.033 2.205 RESID 55 (L): HA 4.056 4.056 3.825 0.231 RESID 55 (L): C 177.601 177.601 176.133 1.468 RESID 55 (L): CA 55.882 55.882 55.408 0.474 RESID 55 (L): CB 41.225 41.225 41.490 -0.265 RESID 55 (L): H 7.351 7.351 8.082 -0.731 RESID 56 (C): N 115.234 115.234 114.253 0.981 RESID 56 (C): HA 4.261 4.261 5.120 -0.859 RESID 56 (C): C 175.060 175.060 174.359 0.701 RESID 56 (C): CA 55.883 55.883 57.337 -1.454 RESID 56 (C): CB 38.516 38.516 27.133 11.383 RESID 56 (C): H 7.640 7.640 7.500 0.140 RESID 57 (R): N 119.272 119.272 119.445 -0.173 RESID 57 (R): HA 4.484 4.484 4.615 -0.131 RESID 57 (R): C 176.114 176.114 174.940 1.174 RESID 57 (R): CA 55.323 55.323 55.522 -0.199 RESID 57 (R): CB 31.650 31.650 33.548 -1.899 RESID 57 (R): H 7.626 7.626 7.819 -0.193 RESID 58 (G): N 108.813 108.813 108.173 0.640 RESID 58 (G): C 173.663 173.663 173.228 0.435 RESID 58 (G): CA 45.357 45.357 45.167 0.190 RESID 58 (G): H 8.139 8.139 8.562 -0.423 RESID 59 (R): N 121.042 121.042 121.354 -0.312 RESID 59 (R): HA 4.756 4.756 4.732 0.024 RESID 59 (R): C 174.784 174.784 173.373 1.411 RESID 59 (R): CA 53.834 53.834 53.002 0.832 RESID 59 (R): CB 30.716 30.716 32.215 -1.499 RESID 59 (R): H 8.216 8.216 8.533 -0.317 RESID 60 (P): HA 4.474 4.474 4.538 -0.064 RESID 60 (P): C 176.726 176.726 175.680 1.046 RESID 60 (P): CA 63.849 63.849 63.026 0.823 RESID 60 (P): CB 31.909 31.909 31.700 0.209 RESID 61 (T): N 110.945 110.945 117.102 -6.157 RESID 61 (T): HA 4.426 4.426 4.191 0.235 RESID 61 (T): C 174.238 174.238 174.900 -0.662 RESID 61 (T): CA 61.219 61.219 62.743 -1.524 RESID 61 (T): CB 70.449 70.449 70.073 0.376 RESID 61 (T): H 7.940 7.940 7.941 -0.001 RESID 62 (E): N 119.936 119.936 120.626 -0.690 RESID 62 (E): HA 4.170 4.170 4.190 -0.020 RESID 62 (E): C 175.889 175.889 175.777 0.112 RESID 62 (E): CA 57.090 57.090 56.041 1.049 RESID 62 (E): CB 30.109 30.109 29.789 0.320 RESID 62 (E): H 8.342 8.342 8.326 0.016 RESID 63 (F): N 117.934 117.934 116.641 1.293 RESID 63 (F): HA 4.599 4.599 4.152 0.447 RESID 63 (F): C 175.367 175.367 174.978 0.389 RESID 63 (F): CA 58.150 58.150 58.057 0.093 RESID 63 (F): CB 39.511 39.511 36.654 2.857 RESID 63 (F): H 8.137 8.137 7.296 0.841 RESID 64 (V): N 120.294 120.294 118.768 1.526 RESID 64 (V): HA 4.383 4.383 4.123 0.260 RESID 64 (V): C 174.649 174.649 175.802 -1.153 RESID 64 (V): CA 62.287 62.287 62.498 -0.211 RESID 64 (V): CB 33.405 33.405 32.419 0.986 RESID 64 (V): H 7.792 7.792 7.690 0.102 RESID 65 (N): N 121.166 121.166 126.887 -5.721 RESID 65 (N): HA 4.897 4.897 4.903 -0.006 RESID 65 (N): C 173.716 173.716 173.398 0.318 RESID 65 (N): CA 52.908 52.908 51.829 1.079 RESID 65 (N): CB 40.357 40.357 38.694 1.663 RESID 65 (N): H 8.455 8.455 8.184 0.271 RESID 66 (H): N 121.303 121.303 122.918 -1.615 RESID 66 (H): HA 5.051 5.051 5.711 -0.660 RESID 66 (H): C 172.730 172.730 173.847 -1.117 RESID 66 (H): CA 55.764 55.764 53.549 2.215 RESID 66 (H): CB 31.856 31.856 29.334 2.522 RESID 66 (H): H 8.128 8.128 7.919 0.209 RESID 67 (Y): N 125.626 125.626 126.466 -0.840 RESID 67 (Y): HA 4.937 4.937 4.728 0.209 RESID 67 (Y): C 174.178 174.178 173.373 0.805 RESID 67 (Y): CA 57.181 57.181 57.545 -0.364 RESID 67 (Y): CB 42.147 42.147 41.999 0.148 RESID 67 (Y): H 9.065 9.065 9.024 0.041 RESID 68 (C): N 123.801 123.801 120.081 3.720 RESID 68 (C): HA 5.799 5.799 5.320 0.479 RESID 68 (C): C 171.347 171.347 173.651 -2.304 RESID 68 (C): CA 51.895 51.895 55.319 -3.424 RESID 68 (C): CB 45.198 45.198 28.300 16.898 RESID 68 (C): H 7.902 7.902 7.192 0.710 RESID 69 (C): N 115.715 115.715 122.565 -6.850 RESID 69 (C): HA 4.782 4.782 4.491 0.291 RESID 69 (C): C 173.552 173.552 174.619 -1.067 RESID 69 (C): CA 54.996 54.996 58.653 -3.657 RESID 69 (C): CB 44.900 44.900 31.031 13.869 RESID 69 (C): H 8.843 8.843 8.791 0.052 RESID 70 (D): N 120.487 120.487 119.094 1.393 RESID 70 (D): HA 5.164 5.164 4.835 0.329 RESID 70 (D): C 174.507 174.507 174.886 -0.379 RESID 70 (D): CA 54.827 54.827 54.133 0.694 RESID 70 (D): CB 42.481 42.481 42.123 0.358 RESID 70 (D): H 8.531 8.531 8.806 -0.275 RESID 71 (S): N 113.179 113.179 114.152 -0.973 RESID 71 (S): HA 4.896 4.896 4.701 0.195 RESID 71 (S): C 173.387 173.387 173.392 -0.005 RESID 71 (S): CA 57.709 57.709 56.487 1.222 RESID 71 (S): CB 66.587 66.587 65.976 0.611 RESID 71 (S): H 7.641 7.641 7.362 0.279 RESID 72 (H): N 119.348 119.348 120.131 -0.783 RESID 72 (H): HA 4.538 4.538 4.598 -0.059 RESID 72 (H): C 176.173 176.173 175.696 0.477 RESID 72 (H): CA 58.734 58.734 55.846 2.888 RESID 72 (H): CB 31.776 31.776 29.895 1.881 RESID 72 (H): H 8.308 8.308 8.139 0.169 RESID 73 (L): N 123.124 123.124 120.182 2.942 RESID 73 (L): HA 3.768 3.768 4.062 -0.294 RESID 73 (L): C 178.572 178.572 176.363 2.209 RESID 73 (L): CA 56.602 56.602 55.482 1.120 RESID 73 (L): CB 40.002 40.002 39.162 0.840 RESID 73 (L): H 9.769 9.769 8.878 0.891 RESID 74 (C): N 116.789 116.789 119.436 -2.647 RESID 74 (C): HA 4.422 4.422 4.539 -0.117 RESID 74 (C): C 174.644 174.644 176.587 -1.943 RESID 74 (C): CA 58.560 58.560 59.387 -0.827 RESID 74 (C): CB 44.268 44.268 28.101 16.167 RESID 74 (C): H 8.488 8.488 8.654 -0.166 RESID 75 (N): N 118.193 118.193 120.101 -1.908 RESID 75 (N): HA 4.418 4.418 4.655 -0.237 RESID 75 (N): C 175.216 175.216 176.979 -1.763 RESID 75 (N): CA 52.578 52.578 54.845 -2.267 RESID 75 (N): CB 37.613 37.613 37.403 0.210 RESID 75 (N): H 8.432 8.432 8.130 0.302 RESID 76 (H): N 120.329 120.329 119.463 0.866 RESID 76 (H): HA 4.167 4.167 4.394 -0.227 RESID 76 (H): C 174.631 174.631 174.479 0.152 RESID 76 (H): CA 59.328 59.328 58.938 0.390 RESID 76 (H): CB 29.708 29.708 29.930 -0.222 RESID 76 (H): H 7.768 7.768 8.671 -0.903 RESID 77 (N): N 115.167 115.167 113.422 1.745 RESID 77 (N): HA 4.558 4.558 4.737 -0.179 RESID 77 (N): C 174.522 174.522 174.304 0.218 RESID 77 (N): CA 52.864 52.864 52.185 0.679 RESID 77 (N): CB 38.719 38.719 39.034 -0.315 RESID 77 (N): H 8.457 8.457 7.657 0.800 RESID 78 (V): N 119.202 119.202 120.827 -1.625 RESID 78 (V): HA 3.843 3.843 4.055 -0.212 RESID 78 (V): C 174.709 174.709 174.516 0.193 RESID 78 (V): CA 62.643 62.643 62.144 0.499 RESID 78 (V): CB 33.309 33.309 33.380 -0.071 RESID 78 (V): H 6.691 6.691 7.296 -0.605 RESID 79 (S): HA 4.846 4.846 4.503 0.343 RESID 79 (S): C 174.082 174.082 174.598 -0.516 RESID 79 (S): CA 56.222 56.222 58.267 -2.045 RESID 79 (S): CB 64.855 64.855 61.739 3.116 RESID 80 (L): N 126.815 126.815 128.376 -1.561 RESID 80 (L): HA 4.360 4.360 4.394 -0.034 RESID 80 (L): C 176.897 176.897 175.359 1.538 RESID 80 (L): CA 54.300 54.300 54.568 -0.268 RESID 80 (L): CB 42.671 42.671 40.249 2.422 RESID 80 (L): H 9.623 9.623 8.252 1.371 RESID 81 (V): N 117.921 117.921 119.557 -1.636 RESID 81 (V): HA 3.944 3.944 4.078 -0.134 RESID 81 (V): C 175.889 175.889 176.239 -0.350 RESID 81 (V): CA 62.536 62.536 61.404 1.132 RESID 81 (V): CB 32.869 32.869 32.873 -0.004 RESID 81 (V): H 7.824 7.824 7.984 -0.160 RESID 82 (L): N 124.533 124.533 117.775 6.758 RESID 82 (L): HA 4.291 4.291 3.975 0.316 RESID 82 (L): C 177.197 177.197 174.859 2.338 RESID 82 (L): CA 55.131 55.131 56.263 -1.132 RESID 82 (L): CB 42.291 42.291 41.539 0.752 RESID 82 (L): H 8.059 8.059 7.545 0.514 RESID 83 (E): N 120.926 120.926 118.430 2.496 RESID 83 (E): HA 4.182 4.182 4.388 -0.206 RESID 83 (E): C 175.897 175.897 175.459 0.438 RESID 83 (E): CA 56.515 56.515 55.203 1.312 RESID 83 (E): CB 30.167 30.167 31.075 -0.908 RESID 83 (E): H 8.047 8.047 7.561 0.486 RESID 84 (A): N 124.350 124.350 128.514 -4.164 RESID 84 (A): HA 4.304 4.304 4.078 0.226 RESID 84 (A): C 177.704 177.704 177.147 0.557 RESID 84 (A): CA 52.535 52.535 52.610 -0.075 RESID 84 (A): CB 19.334 19.334 17.644 1.690 RESID 84 (A): H 8.162 8.162 8.622 -0.460 RESID 85 (T): N 112.934 112.934 115.735 -2.801 RESID 85 (T): HA 4.264 4.264 4.051 0.213 RESID 85 (T): C 174.231 174.231 174.728 -0.497 RESID 85 (T): CA 61.831 61.831 63.335 -1.504 RESID 85 (T): CB 69.955 69.955 67.057 2.898 RESID 85 (T): H 7.981 7.981 8.362 -0.381 RESID 86 (Q): N 123.516 123.516 125.901 -2.385 RESID 86 (Q): HA 4.610 4.610 4.696 -0.086 RESID 86 (Q): C 173.352 173.352 174.230 -0.878 RESID 86 (Q): CA 53.606 53.606 53.374 0.232 RESID 86 (Q): CB 29.094 29.094 28.637 0.457 RESID 86 (Q): H 8.217 8.217 7.873 0.344 RESID 88 (P): HA 4.413 4.413 4.557 -0.144 RESID 88 (P): C 176.930 176.930 176.272 0.658 RESID 88 (P): CA 63.105 63.105 62.542 0.563 RESID 88 (P): CB 32.160 32.160 32.195 -0.035 RESID 89 (S): N 116.298 116.298 120.751 -4.453 RESID 89 (S): HA 4.419 4.419 4.950 -0.531 RESID 89 (S): C 174.469 174.469 174.460 0.009 RESID 89 (S): CA 58.378 58.378 58.008 0.369 RESID 89 (S): CB 63.995 63.995 63.070 0.925 RESID 89 (S): H 8.358 8.358 8.496 -0.138 RESID 90 (E): N 122.340 122.340 120.509 1.831 RESID 90 (E): HA 4.647 4.647 4.021 0.626 RESID 90 (E): C 175.971 175.971 176.403 -0.432 RESID 90 (E): CA 56.350 56.350 57.192 -0.842 RESID 90 (E): CB 30.349 30.349 29.293 1.056 RESID 90 (E): H 8.338 8.338 7.948 0.390 RESID 91 (Q): N 122.043 122.043 119.527 2.516 RESID 91 (Q): HA 4.603 4.603 4.144 0.459 RESID 91 (Q): C 173.879 173.879 175.029 -1.150 RESID 91 (Q): CA 53.624 53.624 56.281 -2.657 RESID 91 (Q): CB 29.090 29.090 28.525 0.565 RESID 91 (Q): H 8.317 8.317 8.440 -0.123 RESID 92 (P): HA 4.417 4.417 4.557 -0.140 RESID 92 (P): C 177.488 177.488 176.565 0.923 RESID 92 (P): CA 63.383 63.383 62.061 1.322 RESID 92 (P): CB 32.153 32.153 32.303 -0.150 RESID 93 (G): N 109.201 109.201 108.683 0.518 RESID 93 (G): C 174.619 174.619 173.460 1.159 RESID 93 (G): CA 45.343 45.343 44.555 0.788 RESID 93 (G): H 8.480 8.480 7.827 0.653 RESID 94 (T): N 112.828 112.828 115.209 -2.381 RESID 94 (T): HA 4.356 4.356 4.547 -0.191 RESID 94 (T): C 174.510 174.510 173.620 0.890 RESID 94 (T): CA 61.816 61.816 60.891 0.925 RESID 94 (T): CB 69.913 69.913 70.291 -0.378 RESID 94 (T): H 8.044 8.044 7.965 0.079 RESID 95 (D): N 122.173 122.173 124.171 -1.998 RESID 95 (D): HA 4.606 4.606 4.720 -0.114 RESID 95 (D): C 176.584 176.584 176.430 0.154 RESID 95 (D): CA 54.631 54.631 53.690 0.941 RESID 95 (D): CB 41.067 41.067 42.161 -1.094 RESID 95 (D): H 8.413 8.413 8.611 -0.198 RESID 96 (G): N 109.220 109.220 107.590 1.630 RESID 96 (G): C 173.454 173.454 172.865 0.589 RESID 96 (G): CA 45.665 45.665 44.561 1.104 RESID 96 (G): H 8.290 8.290 7.698 0.592 N HA C CA CB H RESID 3 (V): -1.064 -0.050 0.189 1.261 0.178 0.919 RESID 4 (K): -2.545 0.222 -0.488 -0.609 0.925 -0.083 RESID 5 (P): ----- 0.106 0.737 -0.325 1.177 ----- RESID 6 (S): -4.348 0.469 0.681 -0.904 2.131 -0.333 RESID 7 (R): 5.849 0.639 0.710 -1.811 1.686 0.195 RESID 8 (G): 3.331 ----- -0.743 -0.202 ----- 0.710 RESID 9 (P): ----- -0.019 0.978 0.010 0.705 ----- RESID 10 (L): -6.062 -0.433 -0.476 0.476 1.932 -0.389 RESID 11 (V): -5.940 0.073 -1.834 -0.433 2.713 1.356 RESID 12 (T): -3.882 -0.271 -0.527 -0.782 -1.023 0.271 RESID 13 (C): 1.217 0.028 0.976 -6.465 10.452 0.940 RESID 14 (T): 2.847 -0.232 -1.791 1.139 0.193 0.167 RESID 15 (C): 3.101 -0.816 0.706 -0.146 5.498 -0.236 RESID 16 (E): 5.887 -0.087 -1.584 -0.261 0.824 0.847 RESID 17 (S): 7.725 0.468 1.135 -2.505 1.492 -0.981 RESID 18 (P): ----- -0.144 0.078 1.484 -0.214 ----- RESID 19 (H): -0.597 0.031 1.166 -0.639 0.201 0.553 RESID 20 (C): 1.278 -0.268 0.837 -0.176 9.935 -0.168 RESID 21 (K): 1.641 0.052 -1.314 -1.281 -0.270 0.021 RESID 22 (G): 1.581 ----- -1.325 -1.230 ----- -0.126 RESID 23 (P): ----- 0.251 1.842 -0.161 -0.345 ----- RESID 24 (T): 1.538 0.568 -0.331 -0.739 1.355 -0.294 RESID 25 (C): -1.922 0.107 -1.844 -4.548 15.456 0.331 RESID 26 (R): -5.467 1.085 1.074 -2.393 2.063 -0.309 RESID 27 (G): -1.876 ----- -2.801 0.636 ----- 0.547 RESID 28 (A): 1.001 -0.720 1.389 3.550 -2.267 -0.263 RESID 29 (W): -1.225 -0.183 -0.582 3.839 0.063 0.539 RESID 30 (C): -4.599 0.461 1.274 -7.058 11.166 0.509 RESID 31 (T): -9.347 0.274 2.997 -0.231 2.409 0.042 RESID 32 (V): -0.533 0.141 -0.115 3.179 0.636 -0.144 RESID 33 (V): 0.359 -0.437 -0.264 -0.339 1.180 0.738 RESID 34 (L): -1.165 -0.125 -0.406 0.745 0.173 0.166 RESID 35 (V): -2.332 0.302 0.155 -0.776 2.632 0.175 RESID 36 (R): -1.398 0.352 -1.006 -0.551 0.210 0.038 RESID 37 (E): 2.578 0.197 -0.951 -1.869 1.439 -0.031 RESID 38 (E): 3.478 -0.031 0.597 1.158 0.858 0.047 RESID 39 (G): 1.627 ----- -0.587 0.572 ----- -0.018 RESID 40 (R): -4.339 0.112 0.791 -1.851 0.821 0.040 RESID 41 (H): 4.202 -0.107 0.711 -0.632 -4.733 0.487 RESID 42 (P): ----- -0.414 0.025 1.540 -0.083 ----- RESID 43 (Q): -3.520 0.114 -0.693 0.018 -0.103 0.245 RESID 44 (E): -3.384 0.815 0.031 -1.070 1.783 0.004 RESID 45 (H): -2.630 0.327 0.874 -1.570 1.857 0.295 RESID 46 (R): 0.330 -0.127 1.155 0.649 -2.194 0.164 RESID 47 (G): 6.309 ----- -1.173 1.267 ----- -0.819 RESID 48 (C): -2.392 -0.302 -1.486 1.929 15.363 -0.052 RESID 49 (G): 0.894 ----- -2.791 -1.563 ----- 0.181 RESID 50 (N): -8.017 -0.479 -1.329 -1.577 4.027 -0.682 RESID 51 (L): ----- 0.298 1.107 0.219 3.642 ----- RESID 52 (H): -3.914 0.077 1.029 0.218 -4.856 1.055 RESID 53 (R): -0.369 -1.307 0.390 0.641 -1.592 0.002 RESID 54 (E): -1.683 -0.081 -0.039 -0.086 -0.947 1.002 RESID 55 (L): 2.205 0.231 1.468 0.474 -0.265 -0.731 RESID 56 (C): 0.981 -0.859 0.701 -1.454 11.383 0.140 RESID 57 (R): -0.173 -0.131 1.174 -0.199 -1.899 -0.193 RESID 58 (G): 0.640 ----- 0.435 0.190 ----- -0.423 RESID 59 (R): -0.312 0.024 1.411 0.832 -1.499 -0.317 RESID 60 (P): ----- -0.064 1.046 0.823 0.209 ----- RESID 61 (T): -6.157 0.235 -0.662 -1.524 0.376 -0.001 RESID 62 (E): -0.690 -0.020 0.112 1.049 0.320 0.016 RESID 63 (F): 1.293 0.447 0.389 0.093 2.857 0.841 RESID 64 (V): 1.526 0.260 -1.153 -0.211 0.986 0.102 RESID 65 (N): -5.721 -0.006 0.318 1.079 1.663 0.271 RESID 66 (H): -1.615 -0.660 -1.117 2.215 2.522 0.209 RESID 67 (Y): -0.840 0.209 0.805 -0.364 0.148 0.041 RESID 68 (C): 3.720 0.479 -2.304 -3.424 16.898 0.710 RESID 69 (C): -6.850 0.291 -1.067 -3.657 13.869 0.052 RESID 70 (D): 1.393 0.329 -0.379 0.694 0.358 -0.275 RESID 71 (S): -0.973 0.195 -0.005 1.222 0.611 0.279 RESID 72 (H): -0.783 -0.059 0.477 2.888 1.881 0.169 RESID 73 (L): 2.942 -0.294 2.209 1.120 0.840 0.891 RESID 74 (C): -2.647 -0.117 -1.943 -0.827 16.167 -0.166 RESID 75 (N): -1.908 -0.237 -1.763 -2.267 0.210 0.302 RESID 76 (H): 0.866 -0.227 0.152 0.390 -0.222 -0.903 RESID 77 (N): 1.745 -0.179 0.218 0.679 -0.315 0.800 RESID 78 (V): -1.625 -0.212 0.193 0.499 -0.071 -0.605 RESID 79 (S): ----- 0.343 -0.516 -2.045 3.116 ----- RESID 80 (L): -1.561 -0.034 1.538 -0.268 2.422 1.371 RESID 81 (V): -1.636 -0.134 -0.350 1.132 -0.004 -0.160 RESID 82 (L): 6.758 0.316 2.338 -1.132 0.752 0.514 RESID 83 (E): 2.496 -0.206 0.438 1.312 -0.908 0.486 RESID 84 (A): -4.164 0.226 0.557 -0.075 1.690 -0.460 RESID 85 (T): -2.801 0.213 -0.497 -1.504 2.898 -0.381 RESID 86 (Q): -2.385 -0.086 -0.878 0.232 0.457 0.344 RESID 88 (P): ----- -0.144 0.658 0.563 -0.035 ----- RESID 89 (S): -4.453 -0.531 0.009 0.369 0.925 -0.138 RESID 90 (E): 1.831 0.626 -0.432 -0.842 1.056 0.390 RESID 91 (Q): 2.516 0.459 -1.150 -2.657 0.565 -0.123 RESID 92 (P): ----- -0.140 0.923 1.322 -0.150 ----- RESID 93 (G): 0.518 ----- 1.159 0.788 ----- 0.653 RESID 94 (T): -2.381 -0.191 0.890 0.925 -0.378 0.079 RESID 95 (D): -1.998 -0.114 0.154 0.941 -1.094 -0.198 RESID 96 (G): 1.630 ----- 0.589 1.104 ----- 0.592 DATA CS_STAT_INFO N RMS: 3.404 ppm Count: 83 Average Difference: 0.559 +/- 3.378 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 103 Average Difference: 0.004 +/- 0.432 ppm DATA CS_STAT_INFO C RMS: 1.121 ppm Count: 94 Average Difference: -0.046 +/- 1.126 ppm DATA CS_STAT_INFO CA RMS: 1.745 ppm Count: 94 Average Difference: 0.208 +/- 1.742 ppm DATA CS_STAT_INFO CB RMS: 4.746 ppm Count: 85 Average Difference: -1.975 +/- 4.341 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 83 Average Difference: -0.143 +/- 0.487 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.409 4.409 4.609 -0.200 RESID 2 (P): C 176.726 176.726 176.101 0.625 RESID 2 (P): CA 63.021 63.021 62.939 0.082 RESID 2 (P): CB 32.135 32.135 32.120 0.015 RESID 3 (V): N 120.494 120.494 118.969 1.525 RESID 3 (V): HA 3.994 3.994 4.388 -0.394 RESID 3 (V): C 175.979 175.979 174.891 1.088 RESID 3 (V): CA 62.467 62.467 60.047 2.420 RESID 3 (V): CB 32.545 32.545 33.642 -1.097 RESID 3 (V): H 8.140 8.140 8.454 -0.314 RESID 4 (K): N 126.411 126.411 123.852 2.559 RESID 4 (K): HA 4.584 4.584 4.580 0.004 RESID 4 (K): C 174.350 174.350 174.779 -0.429 RESID 4 (K): CA 54.055 54.055 54.189 -0.134 RESID 4 (K): CB 32.579 32.579 32.414 0.165 RESID 4 (K): H 8.276 8.276 8.384 -0.108 RESID 5 (P): HA 4.425 4.425 4.325 0.100 RESID 5 (P): C 176.929 176.929 176.863 0.066 RESID 5 (P): CA 63.195 63.195 63.420 -0.225 RESID 5 (P): CB 32.088 32.088 31.503 0.586 RESID 6 (S): N 115.564 115.564 117.543 -1.979 RESID 6 (S): HA 4.379 4.379 3.958 0.421 RESID 6 (S): C 174.458 174.458 174.283 0.175 RESID 6 (S): CA 58.418 58.418 60.229 -1.811 RESID 6 (S): CB 63.981 63.981 62.345 1.636 RESID 6 (S): H 8.283 8.283 8.736 -0.453 RESID 7 (R): N 122.599 122.599 119.855 2.744 RESID 7 (R): HA 4.424 4.424 3.793 0.631 RESID 7 (R): C 176.216 176.216 175.984 0.232 RESID 7 (R): CA 56.083 56.083 56.976 -0.893 RESID 7 (R): CB 31.142 31.142 29.363 1.779 RESID 7 (R): H 8.321 8.321 7.715 0.606 RESID 8 (G): N 110.092 110.092 106.769 3.323 RESID 8 (G): C 171.536 171.536 171.989 -0.453 RESID 8 (G): CA 44.474 44.474 44.800 -0.326 RESID 8 (G): H 8.248 8.248 7.741 0.507 RESID 9 (P): HA 4.425 4.425 4.497 -0.072 RESID 9 (P): C 176.675 176.675 175.374 1.301 RESID 9 (P): CA 63.200 63.200 62.916 0.284 RESID 9 (P): CB 32.242 32.242 31.895 0.347 RESID 10 (L): N 120.335 120.335 126.307 -5.972 RESID 10 (L): HA 4.515 4.515 5.019 -0.504 RESID 10 (L): C 176.413 176.413 176.497 -0.084 RESID 10 (L): CA 54.400 54.400 54.313 0.087 RESID 10 (L): CB 43.946 43.946 43.053 0.893 RESID 10 (L): H 8.018 8.018 8.407 -0.389 RESID 11 (V): N 120.543 120.543 128.120 -7.577 RESID 11 (V): HA 4.455 4.455 4.398 0.057 RESID 11 (V): C 174.141 174.141 174.867 -0.726 RESID 11 (V): CA 60.268 60.268 61.211 -0.943 RESID 11 (V): CB 35.006 35.006 35.081 -0.075 RESID 11 (V): H 9.111 9.111 8.410 0.701 RESID 12 (T): N 120.707 120.707 123.466 -2.759 RESID 12 (T): HA 4.883 4.883 5.152 -0.269 RESID 12 (T): C 173.103 173.103 173.798 -0.695 RESID 12 (T): CA 62.760 62.760 63.653 -0.893 RESID 12 (T): CB 69.037 69.037 69.617 -0.580 RESID 12 (T): H 8.886 8.886 8.549 0.337 RESID 13 (C): N 124.651 124.651 124.536 0.115 RESID 13 (C): HA 4.882 4.882 4.830 0.052 RESID 13 (C): C 174.463 174.463 173.405 1.058 RESID 13 (C): CA 52.122 52.122 58.646 -6.524 RESID 13 (C): CB 42.407 42.407 32.173 10.234 RESID 13 (C): H 9.165 9.165 9.006 0.159 RESID 14 (T): N 121.496 121.496 119.372 2.124 RESID 14 (T): HA 4.001 4.001 4.230 -0.229 RESID 14 (T): C 172.453 172.453 174.281 -1.828 RESID 14 (T): CA 66.024 66.024 64.698 1.326 RESID 14 (T): CB 69.319 69.319 68.660 0.659 RESID 14 (T): H 8.931 8.931 8.701 0.230 RESID 15 (C): N 129.296 129.296 128.237 1.059 RESID 15 (C): HA 5.034 5.034 5.487 -0.453 RESID 15 (C): C 174.111 174.111 174.273 -0.162 RESID 15 (C): CA 57.007 57.007 57.125 -0.118 RESID 15 (C): CB 37.153 37.153 30.012 7.141 RESID 15 (C): H 8.227 8.227 8.806 -0.579 RESID 16 (E): N 127.625 127.625 127.109 0.516 RESID 16 (E): HA 4.513 4.513 4.605 -0.092 RESID 16 (E): C 173.185 173.185 175.372 -2.187 RESID 16 (E): CA 56.082 56.082 55.542 0.540 RESID 16 (E): CB 32.050 32.050 31.145 0.905 RESID 16 (E): H 9.106 9.106 8.573 0.533 RESID 17 (S): N 123.384 123.384 117.473 5.911 RESID 17 (S): HA 4.503 4.503 4.085 0.418 RESID 17 (S): C 172.946 172.946 172.040 0.906 RESID 17 (S): CA 57.341 57.341 59.900 -2.559 RESID 17 (S): CB 63.379 63.379 61.917 1.462 RESID 17 (S): H 7.770 7.770 8.905 -1.135 RESID 18 (P): HA 4.352 4.352 4.491 -0.139 RESID 18 (P): C 176.600 176.600 177.152 -0.552 RESID 18 (P): CA 64.427 64.427 63.743 0.684 RESID 18 (P): CB 32.007 32.007 31.939 0.068 RESID 19 (H): N 113.110 113.110 115.723 -2.613 RESID 19 (H): HA 4.678 4.678 4.643 0.035 RESID 19 (H): C 175.396 175.396 174.582 0.814 RESID 19 (H): CA 55.029 55.029 56.843 -1.815 RESID 19 (H): CB 29.408 29.408 29.825 -0.417 RESID 19 (H): H 7.898 7.898 7.986 -0.088 RESID 20 (C): N 119.283 119.283 115.596 3.687 RESID 20 (C): HA 4.364 4.364 4.667 -0.303 RESID 20 (C): C 174.956 174.956 173.814 1.142 RESID 20 (C): CA 57.764 57.764 57.681 0.083 RESID 20 (C): CB 42.002 42.002 31.911 10.091 RESID 20 (C): H 7.305 7.305 7.706 -0.401 RESID 21 (K): N 124.199 124.199 121.569 2.630 RESID 21 (K): HA 4.403 4.403 4.372 0.031 RESID 21 (K): C 175.650 175.650 177.048 -1.398 RESID 21 (K): CA 56.112 56.112 57.056 -0.944 RESID 21 (K): CB 32.166 32.166 32.046 0.120 RESID 21 (K): H 8.851 8.851 8.866 -0.015 RESID 22 (G): N 108.943 108.943 106.397 2.546 RESID 22 (G): C 171.467 171.467 173.243 -1.776 RESID 22 (G): CA 44.437 44.437 45.184 -0.747 RESID 22 (G): H 7.768 7.768 8.090 -0.322 RESID 23 (P): HA 4.814 4.814 4.673 0.141 RESID 23 (P): C 177.578 177.578 175.440 2.138 RESID 23 (P): CA 64.210 64.210 63.911 0.299 RESID 23 (P): CB 32.385 32.385 32.454 -0.069 RESID 24 (T): N 108.931 108.931 109.317 -0.386 RESID 24 (T): HA 5.358 5.358 5.083 0.275 RESID 24 (T): C 173.043 173.043 173.845 -0.802 RESID 24 (T): CA 59.041 59.041 60.408 -1.367 RESID 24 (T): CB 73.255 73.255 71.696 1.559 RESID 24 (T): H 7.599 7.599 7.928 -0.329 RESID 25 (C): N 115.152 115.152 118.437 -3.285 RESID 25 (C): HA 4.866 4.866 4.872 -0.006 RESID 25 (C): C 171.952 171.952 172.844 -0.892 RESID 25 (C): CA 53.487 53.487 57.343 -3.856 RESID 25 (C): CB 46.385 46.385 30.914 15.471 RESID 25 (C): H 8.872 8.872 8.458 0.414 RESID 26 (R): N 119.551 119.551 121.125 -1.574 RESID 26 (R): HA 5.577 5.577 5.306 0.271 RESID 26 (R): C 176.621 176.621 175.127 1.494 RESID 26 (R): CA 54.125 54.125 54.664 -0.539 RESID 26 (R): CB 32.588 32.588 32.441 0.147 RESID 26 (R): H 8.481 8.481 8.468 0.013 RESID 27 (G): N 111.192 111.192 110.564 0.628 RESID 27 (G): C 170.250 170.250 172.501 -2.251 RESID 27 (G): CA 45.133 45.133 45.095 0.038 RESID 27 (G): H 8.866 8.866 8.434 0.432 RESID 28 (A): N 123.763 123.763 122.556 1.207 RESID 28 (A): HA 4.413 4.413 4.809 -0.396 RESID 28 (A): C 177.525 177.525 176.472 1.053 RESID 28 (A): CA 54.717 54.717 52.686 2.031 RESID 28 (A): CB 19.214 19.214 19.978 -0.764 RESID 28 (A): H 7.732 7.732 8.606 -0.874 RESID 29 (W): N 112.576 112.576 112.813 -0.237 RESID 29 (W): HA 4.640 4.640 4.790 -0.150 RESID 29 (W): C 172.901 172.901 174.062 -1.161 RESID 29 (W): CA 57.762 57.762 53.273 4.489 RESID 29 (W): CB 29.606 29.606 29.436 0.171 RESID 29 (W): H 7.830 7.830 7.135 0.695 RESID 30 (C): N 116.421 116.421 121.122 -4.701 RESID 30 (C): HA 5.894 5.894 5.721 0.173 RESID 30 (C): C 176.719 176.719 175.114 1.605 RESID 30 (C): CA 51.697 51.697 58.527 -6.830 RESID 30 (C): CB 38.255 38.255 27.111 11.143 RESID 30 (C): H 9.319 9.319 8.628 0.691 RESID 31 (T): N 110.073 110.073 118.508 -8.435 RESID 31 (T): HA 5.917 5.917 5.587 0.330 RESID 31 (T): C 177.249 177.249 174.286 2.963 RESID 31 (T): CA 59.845 59.845 60.229 -0.384 RESID 31 (T): CB 72.586 72.586 70.647 1.938 RESID 31 (T): H 8.936 8.936 9.411 -0.475 RESID 32 (V): N 122.685 122.685 121.685 1.000 RESID 32 (V): HA 4.762 4.762 5.345 -0.583 RESID 32 (V): C 173.813 173.813 174.386 -0.573 RESID 32 (V): CA 63.719 63.719 59.007 4.712 RESID 32 (V): CB 34.872 34.872 34.385 0.487 RESID 32 (V): H 8.841 8.841 9.236 -0.395 RESID 33 (V): N 124.915 124.915 120.192 4.723 RESID 33 (V): HA 4.787 4.787 4.690 0.097 RESID 33 (V): C 174.014 174.014 174.078 -0.064 RESID 33 (V): CA 60.462 60.462 60.516 -0.054 RESID 33 (V): CB 35.688 35.688 33.755 1.933 RESID 33 (V): H 9.047 9.047 8.883 0.164 RESID 34 (L): N 127.771 127.771 128.617 -0.846 RESID 34 (L): HA 4.889 4.889 4.931 -0.042 RESID 34 (L): C 175.433 175.433 175.890 -0.457 RESID 34 (L): CA 54.015 54.015 53.490 0.525 RESID 34 (L): CB 44.427 44.427 43.979 0.448 RESID 34 (L): H 8.450 8.450 8.002 0.448 RESID 35 (V): N 125.904 125.904 128.757 -2.853 RESID 35 (V): HA 4.376 4.376 4.119 0.257 RESID 35 (V): C 175.098 175.098 175.493 -0.395 RESID 35 (V): CA 61.301 61.301 61.666 -0.365 RESID 35 (V): CB 34.190 34.190 29.936 4.255 RESID 35 (V): H 8.868 8.868 8.669 0.199 RESID 36 (R): N 127.282 127.282 127.612 -0.330 RESID 36 (R): HA 4.516 4.516 4.202 0.314 RESID 36 (R): C 175.068 175.068 175.881 -0.813 RESID 36 (R): CA 55.524 55.524 55.149 0.375 RESID 36 (R): CB 31.603 31.603 30.686 0.917 RESID 36 (R): H 8.665 8.665 8.429 0.236 RESID 37 (E): N 124.628 124.628 126.518 -1.890 RESID 37 (E): HA 4.398 4.398 4.356 0.041 RESID 37 (E): C 175.762 175.762 175.856 -0.094 RESID 37 (E): CA 55.477 55.477 56.987 -1.510 RESID 37 (E): CB 31.724 31.724 29.162 2.562 RESID 37 (E): H 8.458 8.458 8.807 -0.349 RESID 38 (E): N 123.236 123.236 126.094 -2.858 RESID 38 (E): HA 4.028 4.028 4.431 -0.403 RESID 38 (E): C 177.354 177.354 176.131 1.223 RESID 38 (E): CA 57.924 57.924 56.006 1.918 RESID 38 (E): CB 29.270 29.270 29.956 -0.686 RESID 38 (E): H 8.628 8.628 8.222 0.406 RESID 39 (G): N 111.764 111.764 112.952 -1.188 RESID 39 (G): C 173.954 173.954 173.493 0.461 RESID 39 (G): CA 45.592 45.592 45.801 -0.209 RESID 39 (G): H 8.670 8.670 8.683 -0.013 RESID 40 (R): N 118.313 118.313 118.287 0.026 RESID 40 (R): HA 4.589 4.589 4.419 0.170 RESID 40 (R): C 175.874 175.874 173.903 1.971 RESID 40 (R): CA 54.585 54.585 54.489 0.096 RESID 40 (R): CB 32.502 32.502 31.942 0.560 RESID 40 (R): H 7.905 7.905 7.948 -0.043 RESID 41 (H): N 120.013 120.013 119.902 0.111 RESID 41 (H): HA 4.855 4.855 5.084 -0.229 RESID 41 (H): C 173.290 173.290 173.112 0.178 RESID 41 (H): CA 54.206 54.206 53.024 1.182 RESID 41 (H): CB 28.189 28.189 30.191 -2.002 RESID 41 (H): H 8.512 8.512 8.350 0.162 RESID 42 (P): HA 4.640 4.640 5.025 -0.385 RESID 42 (P): C 175.777 175.777 176.122 -0.345 RESID 42 (P): CA 63.520 63.520 62.360 1.160 RESID 42 (P): CB 32.493 32.493 32.867 -0.374 RESID 43 (Q): N 120.474 120.474 123.411 -2.937 RESID 43 (Q): HA 4.597 4.597 4.610 -0.013 RESID 43 (Q): C 173.963 173.963 174.922 -0.959 RESID 43 (Q): CA 54.484 54.484 54.581 -0.097 RESID 43 (Q): CB 32.563 32.563 31.940 0.623 RESID 43 (Q): H 8.524 8.524 8.012 0.512 RESID 44 (E): N 122.323 122.323 126.322 -3.999 RESID 44 (E): HA 5.087 5.087 4.408 0.679 RESID 44 (E): C 175.650 175.650 175.622 0.028 RESID 44 (E): CA 55.435 55.435 55.974 -0.539 RESID 44 (E): CB 31.538 31.538 29.474 2.064 RESID 44 (E): H 8.751 8.751 8.883 -0.132 RESID 45 (H): N 122.818 122.818 124.912 -2.094 RESID 45 (H): HA 5.389 5.389 5.019 0.370 RESID 45 (H): C 174.918 174.918 174.523 0.395 RESID 45 (H): CA 53.158 53.158 55.007 -1.849 RESID 45 (H): CB 33.390 33.390 30.740 2.650 RESID 45 (H): H 9.202 9.202 8.206 0.996 RESID 46 (R): N 122.260 122.260 122.796 -0.536 RESID 46 (R): HA 5.217 5.217 5.427 -0.210 RESID 46 (R): C 176.255 176.255 175.956 0.299 RESID 46 (R): CA 54.844 54.844 54.519 0.325 RESID 46 (R): CB 32.393 32.393 34.743 -2.350 RESID 46 (R): H 8.847 8.847 8.755 0.092 RESID 47 (G): N 114.135 114.135 107.578 6.557 RESID 47 (G): C 171.175 171.175 172.097 -0.922 RESID 47 (G): CA 47.672 47.672 45.668 2.004 RESID 47 (G): H 8.210 8.210 8.731 -0.521 RESID 48 (C): N 118.698 118.698 120.524 -1.826 RESID 48 (C): HA 5.192 5.192 5.772 -0.580 RESID 48 (C): C 173.522 173.522 176.012 -2.490 RESID 48 (C): CA 58.600 58.600 56.027 2.573 RESID 48 (C): CB 44.933 44.933 29.404 15.529 RESID 48 (C): H 8.322 8.322 8.113 0.209 RESID 49 (G): N 112.213 112.213 110.766 1.447 RESID 49 (G): C 170.413 170.413 174.545 -4.132 RESID 49 (G): CA 43.104 43.104 45.769 -2.665 RESID 49 (G): H 8.679 8.679 9.149 -0.470 RESID 50 (N): N 115.420 115.420 117.309 -1.889 RESID 50 (N): HA 4.028 4.028 4.179 -0.151 RESID 50 (N): C 173.574 173.574 174.458 -0.884 RESID 50 (N): CA 54.381 54.381 56.087 -1.706 RESID 50 (N): CB 42.721 42.721 37.557 5.164 RESID 50 (N): H 8.103 8.103 8.209 -0.106 RESID 51 (L): HA 4.655 4.655 4.544 0.111 RESID 51 (L): C 176.323 176.323 175.555 0.768 RESID 51 (L): CA 54.399 54.399 54.250 0.149 RESID 51 (L): CB 45.606 45.606 41.624 3.982 RESID 52 (H): N 115.835 115.835 120.962 -5.127 RESID 52 (H): HA 4.987 4.987 5.001 -0.014 RESID 52 (H): C 176.442 176.442 174.736 1.706 RESID 52 (H): CA 55.983 55.983 55.383 0.600 RESID 52 (H): CB 26.270 26.270 32.437 -6.167 RESID 52 (H): H 8.904 8.904 7.730 1.174 RESID 53 (R): N 124.169 124.169 123.352 0.817 RESID 53 (R): HA 3.320 3.320 4.472 -1.152 RESID 53 (R): C 177.862 177.862 177.743 0.119 RESID 53 (R): CA 57.358 57.358 58.474 -1.117 RESID 53 (R): CB 29.654 29.654 30.413 -0.759 RESID 53 (R): H 8.876 8.876 8.948 -0.072 RESID 54 (E): N 118.465 118.465 119.390 -0.925 RESID 54 (E): HA 4.033 4.033 4.177 -0.144 RESID 54 (E): C 177.704 177.704 177.593 0.111 RESID 54 (E): CA 58.743 58.743 58.453 0.291 RESID 54 (E): CB 26.944 26.944 28.255 -1.311 RESID 54 (E): H 9.759 9.759 8.720 1.039 RESID 55 (L): N 120.238 120.238 118.557 1.681 RESID 55 (L): HA 4.056 4.056 4.376 -0.320 RESID 55 (L): C 177.601 177.601 176.242 1.359 RESID 55 (L): CA 55.882 55.882 54.868 1.014 RESID 55 (L): CB 41.225 41.225 41.861 -0.636 RESID 55 (L): H 7.351 7.351 7.814 -0.463 RESID 56 (C): N 115.234 115.234 117.625 -2.391 RESID 56 (C): HA 4.261 4.261 4.947 -0.686 RESID 56 (C): C 175.060 175.060 173.904 1.156 RESID 56 (C): CA 55.883 55.883 57.815 -1.932 RESID 56 (C): CB 38.516 38.516 26.834 11.682 RESID 56 (C): H 7.640 7.640 7.661 -0.021 RESID 57 (R): N 119.272 119.272 125.526 -6.254 RESID 57 (R): HA 4.484 4.484 4.449 0.035 RESID 57 (R): C 176.114 176.114 177.098 -0.984 RESID 57 (R): CA 55.323 55.323 56.515 -1.192 RESID 57 (R): CB 31.650 31.650 30.866 0.784 RESID 57 (R): H 7.626 7.626 8.398 -0.772 RESID 58 (G): N 108.813 108.813 107.630 1.183 RESID 58 (G): C 173.663 173.663 174.268 -0.605 RESID 58 (G): CA 45.357 45.357 45.268 0.089 RESID 58 (G): H 8.139 8.139 8.133 0.006 RESID 59 (R): N 121.042 121.042 120.727 0.315 RESID 59 (R): HA 4.756 4.756 4.608 0.148 RESID 59 (R): C 174.784 174.784 173.474 1.310 RESID 59 (R): CA 53.834 53.834 52.544 1.290 RESID 59 (R): CB 30.716 30.716 32.014 -1.298 RESID 59 (R): H 8.216 8.216 7.493 0.723 RESID 60 (P): HA 4.474 4.474 4.594 -0.120 RESID 60 (P): C 176.726 176.726 176.698 0.028 RESID 60 (P): CA 63.849 63.849 62.458 1.391 RESID 60 (P): CB 31.909 31.909 30.950 0.959 RESID 61 (T): N 110.945 110.945 115.608 -4.663 RESID 61 (T): HA 4.426 4.426 4.247 0.179 RESID 61 (T): C 174.238 174.238 175.144 -0.906 RESID 61 (T): CA 61.219 61.219 63.126 -1.907 RESID 61 (T): CB 70.449 70.449 69.770 0.679 RESID 61 (T): H 7.940 7.940 7.941 -0.001 RESID 62 (E): N 119.936 119.936 117.912 2.024 RESID 62 (E): HA 4.170 4.170 4.386 -0.216 RESID 62 (E): C 175.889 175.889 175.842 0.047 RESID 62 (E): CA 57.090 57.090 57.182 -0.092 RESID 62 (E): CB 30.109 30.109 31.386 -1.277 RESID 62 (E): H 8.342 8.342 8.248 0.094 RESID 63 (F): N 117.934 117.934 113.907 4.027 RESID 63 (F): HA 4.599 4.599 4.911 -0.312 RESID 63 (F): C 175.367 175.367 174.099 1.268 RESID 63 (F): CA 58.150 58.150 57.100 1.050 RESID 63 (F): CB 39.511 39.511 41.220 -1.709 RESID 63 (F): H 8.137 8.137 7.328 0.809 RESID 64 (V): N 120.294 120.294 120.943 -0.649 RESID 64 (V): HA 4.383 4.383 5.168 -0.785 RESID 64 (V): C 174.649 174.649 173.459 1.190 RESID 64 (V): CA 62.287 62.287 59.508 2.779 RESID 64 (V): CB 33.405 33.405 35.427 -2.022 RESID 64 (V): H 7.792 7.792 6.840 0.952 RESID 65 (N): N 121.166 121.166 123.631 -2.465 RESID 65 (N): HA 4.897 4.897 4.861 0.036 RESID 65 (N): C 173.716 173.716 173.939 -0.223 RESID 65 (N): CA 52.908 52.908 52.238 0.670 RESID 65 (N): CB 40.357 40.357 39.491 0.866 RESID 65 (N): H 8.455 8.455 8.345 0.110 RESID 66 (H): N 121.303 121.303 122.471 -1.168 RESID 66 (H): HA 5.051 5.051 5.332 -0.281 RESID 66 (H): C 172.730 172.730 173.596 -0.866 RESID 66 (H): CA 55.764 55.764 54.084 1.680 RESID 66 (H): CB 31.856 31.856 28.036 3.820 RESID 66 (H): H 8.128 8.128 7.783 0.345 RESID 67 (Y): N 125.626 125.626 126.561 -0.935 RESID 67 (Y): HA 4.937 4.937 4.665 0.272 RESID 67 (Y): C 174.178 174.178 173.442 0.736 RESID 67 (Y): CA 57.181 57.181 57.011 0.170 RESID 67 (Y): CB 42.147 42.147 41.709 0.438 RESID 67 (Y): H 9.065 9.065 8.916 0.149 RESID 68 (C): N 123.801 123.801 121.279 2.522 RESID 68 (C): HA 5.799 5.799 5.359 0.440 RESID 68 (C): C 171.347 171.347 173.633 -2.286 RESID 68 (C): CA 51.895 51.895 54.604 -2.709 RESID 68 (C): CB 45.198 45.198 27.274 17.924 RESID 68 (C): H 7.902 7.902 7.669 0.233 RESID 69 (C): N 115.715 115.715 122.808 -7.093 RESID 69 (C): HA 4.782 4.782 4.607 0.175 RESID 69 (C): C 173.552 173.552 173.584 -0.032 RESID 69 (C): CA 54.996 54.996 57.401 -2.405 RESID 69 (C): CB 44.900 44.900 30.835 14.065 RESID 69 (C): H 8.843 8.843 8.903 -0.060 RESID 70 (D): N 120.487 120.487 119.708 0.779 RESID 70 (D): HA 5.164 5.164 4.868 0.296 RESID 70 (D): C 174.507 174.507 174.726 -0.219 RESID 70 (D): CA 54.827 54.827 54.063 0.764 RESID 70 (D): CB 42.481 42.481 40.560 1.921 RESID 70 (D): H 8.531 8.531 8.806 -0.275 RESID 71 (S): N 113.179 113.179 115.905 -2.726 RESID 71 (S): HA 4.896 4.896 4.746 0.150 RESID 71 (S): C 173.387 173.387 173.152 0.235 RESID 71 (S): CA 57.709 57.709 57.582 0.127 RESID 71 (S): CB 66.587 66.587 64.939 1.648 RESID 71 (S): H 7.641 7.641 7.572 0.069 RESID 72 (H): N 119.348 119.348 122.969 -3.621 RESID 72 (H): HA 4.538 4.538 4.528 0.010 RESID 72 (H): C 176.173 176.173 175.847 0.326 RESID 72 (H): CA 58.734 58.734 56.151 2.583 RESID 72 (H): CB 31.776 31.776 29.783 1.993 RESID 72 (H): H 8.308 8.308 8.632 -0.324 RESID 73 (L): N 123.124 123.124 119.188 3.936 RESID 73 (L): HA 3.768 3.768 3.957 -0.189 RESID 73 (L): C 178.572 178.572 176.703 1.869 RESID 73 (L): CA 56.602 56.602 55.492 1.109 RESID 73 (L): CB 40.002 40.002 39.212 0.790 RESID 73 (L): H 9.769 9.769 8.870 0.899 RESID 74 (C): N 116.789 116.789 119.153 -2.364 RESID 74 (C): HA 4.422 4.422 4.402 0.020 RESID 74 (C): C 174.644 174.644 176.546 -1.902 RESID 74 (C): CA 58.560 58.560 59.571 -1.011 RESID 74 (C): CB 44.268 44.268 27.629 16.639 RESID 74 (C): H 8.488 8.488 8.292 0.196 RESID 75 (N): N 118.193 118.193 119.226 -1.033 RESID 75 (N): HA 4.418 4.418 4.666 -0.248 RESID 75 (N): C 175.216 175.216 175.301 -0.085 RESID 75 (N): CA 52.578 52.578 54.523 -1.944 RESID 75 (N): CB 37.613 37.613 38.179 -0.567 RESID 75 (N): H 8.432 8.432 8.224 0.208 RESID 76 (H): N 120.329 120.329 116.953 3.376 RESID 76 (H): HA 4.167 4.167 4.489 -0.322 RESID 76 (H): C 174.631 174.631 174.492 0.139 RESID 76 (H): CA 59.328 59.328 57.561 1.767 RESID 76 (H): CB 29.708 29.708 30.233 -0.525 RESID 76 (H): H 7.768 7.768 7.430 0.338 RESID 77 (N): N 115.167 115.167 116.787 -1.620 RESID 77 (N): HA 4.558 4.558 4.671 -0.113 RESID 77 (N): C 174.522 174.522 173.547 0.975 RESID 77 (N): CA 52.864 52.864 53.078 -0.214 RESID 77 (N): CB 38.719 38.719 39.237 -0.518 RESID 77 (N): H 8.457 8.457 7.539 0.918 RESID 78 (V): N 119.202 119.202 119.485 -0.283 RESID 78 (V): HA 3.843 3.843 4.268 -0.425 RESID 78 (V): C 174.709 174.709 174.774 -0.065 RESID 78 (V): CA 62.643 62.643 59.901 2.742 RESID 78 (V): CB 33.309 33.309 34.779 -1.470 RESID 78 (V): H 6.691 6.691 7.983 -1.292 RESID 79 (S): HA 4.846 4.846 4.455 0.391 RESID 79 (S): C 174.082 174.082 173.696 0.386 RESID 79 (S): CA 56.222 56.222 58.272 -2.050 RESID 79 (S): CB 64.855 64.855 61.816 3.039 RESID 80 (L): N 126.815 126.815 128.298 -1.483 RESID 80 (L): HA 4.360 4.360 4.324 0.036 RESID 80 (L): C 176.897 176.897 176.005 0.892 RESID 80 (L): CA 54.300 54.300 54.445 -0.145 RESID 80 (L): CB 42.671 42.671 40.926 1.745 RESID 80 (L): H 9.623 9.623 8.136 1.487 RESID 81 (V): N 117.921 117.921 115.179 2.742 RESID 81 (V): HA 3.944 3.944 4.370 -0.426 RESID 81 (V): C 175.889 175.889 176.095 -0.206 RESID 81 (V): CA 62.536 62.536 59.937 2.599 RESID 81 (V): CB 32.869 32.869 33.581 -0.712 RESID 81 (V): H 7.824 7.824 7.769 0.055 RESID 82 (L): N 124.533 124.533 120.836 3.697 RESID 82 (L): HA 4.291 4.291 4.145 0.146 RESID 82 (L): C 177.197 177.197 176.007 1.190 RESID 82 (L): CA 55.131 55.131 55.323 -0.192 RESID 82 (L): CB 42.291 42.291 40.848 1.443 RESID 82 (L): H 8.059 8.059 8.053 0.006 RESID 83 (E): N 120.926 120.926 116.680 4.246 RESID 83 (E): HA 4.182 4.182 3.727 0.455 RESID 83 (E): C 175.897 175.897 174.860 1.037 RESID 83 (E): CA 56.515 56.515 57.110 -0.595 RESID 83 (E): CB 30.167 30.167 29.091 1.076 RESID 83 (E): H 8.047 8.047 8.429 -0.382 RESID 84 (A): N 124.350 124.350 123.338 1.012 RESID 84 (A): HA 4.304 4.304 4.524 -0.220 RESID 84 (A): C 177.704 177.704 175.939 1.765 RESID 84 (A): CA 52.535 52.535 51.484 1.051 RESID 84 (A): CB 19.334 19.334 21.159 -1.825 RESID 84 (A): H 8.162 8.162 7.778 0.384 RESID 85 (T): N 112.934 112.934 116.908 -3.974 RESID 85 (T): HA 4.264 4.264 4.099 0.165 RESID 85 (T): C 174.231 174.231 173.930 0.301 RESID 85 (T): CA 61.831 61.831 63.699 -1.868 RESID 85 (T): CB 69.955 69.955 68.074 1.881 RESID 85 (T): H 7.981 7.981 8.477 -0.496 RESID 86 (Q): N 123.516 123.516 125.757 -2.241 RESID 86 (Q): HA 4.610 4.610 4.530 0.080 RESID 86 (Q): C 173.352 173.352 173.127 0.225 RESID 86 (Q): CA 53.606 53.606 53.085 0.521 RESID 86 (Q): CB 29.094 29.094 31.738 -2.644 RESID 86 (Q): H 8.217 8.217 7.714 0.503 RESID 88 (P): HA 4.413 4.413 4.652 -0.239 RESID 88 (P): C 176.930 176.930 176.538 0.392 RESID 88 (P): CA 63.105 63.105 61.386 1.718 RESID 88 (P): CB 32.160 32.160 33.182 -1.022 RESID 89 (S): N 116.298 116.298 116.060 0.238 RESID 89 (S): HA 4.419 4.419 4.233 0.186 RESID 89 (S): C 174.469 174.469 174.170 0.299 RESID 89 (S): CA 58.378 58.378 60.806 -2.428 RESID 89 (S): CB 63.995 63.995 63.357 0.638 RESID 89 (S): H 8.358 8.358 8.547 -0.189 RESID 90 (E): N 122.340 122.340 120.177 2.163 RESID 90 (E): HA 4.647 4.647 4.371 0.276 RESID 90 (E): C 175.971 175.971 175.001 0.970 RESID 90 (E): CA 56.350 56.350 55.588 0.762 RESID 90 (E): CB 30.349 30.349 30.763 -0.414 RESID 90 (E): H 8.338 8.338 7.811 0.527 RESID 91 (Q): N 122.043 122.043 122.128 -0.085 RESID 91 (Q): HA 4.603 4.603 4.753 -0.150 RESID 91 (Q): C 173.879 173.879 174.181 -0.302 RESID 91 (Q): CA 53.624 53.624 52.810 0.814 RESID 91 (Q): CB 29.090 29.090 28.680 0.410 RESID 91 (Q): H 8.317 8.317 8.615 -0.298 RESID 92 (P): HA 4.417 4.417 4.468 -0.051 RESID 92 (P): C 177.488 177.488 177.352 0.136 RESID 92 (P): CA 63.383 63.383 62.666 0.717 RESID 92 (P): CB 32.153 32.153 29.983 2.170 RESID 93 (G): N 109.201 109.201 109.397 -0.196 RESID 93 (G): C 174.619 174.619 174.888 -0.269 RESID 93 (G): CA 45.343 45.343 45.992 -0.649 RESID 93 (G): H 8.480 8.480 8.608 -0.128 RESID 94 (T): N 112.828 112.828 114.024 -1.196 RESID 94 (T): HA 4.356 4.356 4.341 0.015 RESID 94 (T): C 174.510 174.510 174.212 0.298 RESID 94 (T): CA 61.816 61.816 62.275 -0.459 RESID 94 (T): CB 69.913 69.913 70.372 -0.459 RESID 94 (T): H 8.044 8.044 7.480 0.564 RESID 95 (D): N 122.173 122.173 119.933 2.240 RESID 95 (D): HA 4.606 4.606 4.589 0.017 RESID 95 (D): C 176.584 176.584 174.744 1.840 RESID 95 (D): CA 54.631 54.631 54.814 -0.183 RESID 95 (D): CB 41.067 41.067 42.184 -1.117 RESID 95 (D): H 8.413 8.413 8.414 -0.001 RESID 96 (G): N 109.220 109.220 108.425 0.795 RESID 96 (G): C 173.454 173.454 172.652 0.802 RESID 96 (G): CA 45.665 45.665 45.419 0.246 RESID 96 (G): H 8.290 8.290 7.854 0.436 N HA C CA CB H RESID 3 (V): 1.525 -0.394 1.088 2.420 -1.097 -0.314 RESID 4 (K): 2.559 0.004 -0.429 -0.134 0.165 -0.108 RESID 5 (P): ----- 0.100 0.066 -0.225 0.586 ----- RESID 6 (S): -1.979 0.421 0.175 -1.811 1.636 -0.453 RESID 7 (R): 2.744 0.631 0.232 -0.893 1.779 0.606 RESID 8 (G): 3.323 ----- -0.453 -0.326 ----- 0.507 RESID 9 (P): ----- -0.072 1.301 0.284 0.347 ----- RESID 10 (L): -5.972 -0.504 -0.084 0.087 0.893 -0.389 RESID 11 (V): -7.577 0.057 -0.726 -0.943 -0.075 0.701 RESID 12 (T): -2.759 -0.269 -0.695 -0.893 -0.580 0.337 RESID 13 (C): 0.115 0.052 1.058 -6.524 10.234 0.159 RESID 14 (T): 2.124 -0.229 -1.828 1.326 0.659 0.230 RESID 15 (C): 1.059 -0.453 -0.162 -0.118 7.141 -0.579 RESID 16 (E): 0.516 -0.092 -2.187 0.540 0.905 0.533 RESID 17 (S): 5.911 0.418 0.906 -2.559 1.462 -1.135 RESID 18 (P): ----- -0.139 -0.552 0.684 0.068 ----- RESID 19 (H): -2.613 0.035 0.814 -1.815 -0.417 -0.088 RESID 20 (C): 3.687 -0.303 1.142 0.083 10.091 -0.401 RESID 21 (K): 2.630 0.031 -1.398 -0.944 0.120 -0.015 RESID 22 (G): 2.546 ----- -1.776 -0.747 ----- -0.322 RESID 23 (P): ----- 0.141 2.138 0.299 -0.069 ----- RESID 24 (T): -0.386 0.275 -0.802 -1.367 1.559 -0.329 RESID 25 (C): -3.285 -0.006 -0.892 -3.856 15.471 0.414 RESID 26 (R): -1.574 0.271 1.494 -0.539 0.147 0.013 RESID 27 (G): 0.628 ----- -2.251 0.038 ----- 0.432 RESID 28 (A): 1.207 -0.396 1.053 2.031 -0.764 -0.874 RESID 29 (W): -0.237 -0.150 -1.161 4.489 0.171 0.695 RESID 30 (C): -4.701 0.173 1.605 -6.830 11.143 0.691 RESID 31 (T): -8.435 0.330 2.963 -0.384 1.938 -0.475 RESID 32 (V): 1.000 -0.583 -0.573 4.712 0.487 -0.395 RESID 33 (V): 4.723 0.097 -0.064 -0.054 1.933 0.164 RESID 34 (L): -0.846 -0.042 -0.457 0.525 0.448 0.448 RESID 35 (V): -2.853 0.257 -0.395 -0.365 4.255 0.199 RESID 36 (R): -0.330 0.314 -0.813 0.375 0.917 0.236 RESID 37 (E): -1.890 0.041 -0.094 -1.510 2.562 -0.349 RESID 38 (E): -2.858 -0.403 1.223 1.918 -0.686 0.406 RESID 39 (G): -1.188 ----- 0.461 -0.209 ----- -0.013 RESID 40 (R): 0.026 0.170 1.971 0.096 0.560 -0.043 RESID 41 (H): 0.111 -0.229 0.178 1.182 -2.002 0.162 RESID 42 (P): ----- -0.385 -0.345 1.160 -0.374 ----- RESID 43 (Q): -2.937 -0.013 -0.959 -0.097 0.623 0.512 RESID 44 (E): -3.999 0.679 0.028 -0.539 2.064 -0.132 RESID 45 (H): -2.094 0.370 0.395 -1.849 2.650 0.996 RESID 46 (R): -0.536 -0.210 0.299 0.325 -2.350 0.092 RESID 47 (G): 6.557 ----- -0.922 2.004 ----- -0.521 RESID 48 (C): -1.826 -0.580 -2.490 2.573 15.529 0.209 RESID 49 (G): 1.447 ----- -4.132 -2.665 ----- -0.470 RESID 50 (N): -1.889 -0.151 -0.884 -1.706 5.164 -0.106 RESID 51 (L): ----- 0.111 0.768 0.149 3.982 ----- RESID 52 (H): -5.127 -0.014 1.706 0.600 -6.167 1.174 RESID 53 (R): 0.817 -1.152 0.119 -1.117 -0.759 -0.072 RESID 54 (E): -0.925 -0.144 0.111 0.291 -1.311 1.039 RESID 55 (L): 1.681 -0.320 1.359 1.014 -0.636 -0.463 RESID 56 (C): -2.391 -0.686 1.156 -1.932 11.682 -0.021 RESID 57 (R): -6.254 0.035 -0.984 -1.192 0.784 -0.772 RESID 58 (G): 1.183 ----- -0.605 0.089 ----- 0.006 RESID 59 (R): 0.315 0.148 1.310 1.290 -1.298 0.723 RESID 60 (P): ----- -0.120 0.028 1.391 0.959 ----- RESID 61 (T): -4.663 0.179 -0.906 -1.907 0.679 -0.001 RESID 62 (E): 2.024 -0.216 0.047 -0.092 -1.277 0.094 RESID 63 (F): 4.027 -0.312 1.268 1.050 -1.709 0.809 RESID 64 (V): -0.649 -0.785 1.190 2.779 -2.022 0.952 RESID 65 (N): -2.465 0.036 -0.223 0.670 0.866 0.110 RESID 66 (H): -1.168 -0.281 -0.866 1.680 3.820 0.345 RESID 67 (Y): -0.935 0.272 0.736 0.170 0.438 0.149 RESID 68 (C): 2.522 0.440 -2.286 -2.709 17.924 0.233 RESID 69 (C): -7.093 0.175 -0.032 -2.405 14.065 -0.060 RESID 70 (D): 0.779 0.296 -0.219 0.764 1.921 -0.275 RESID 71 (S): -2.726 0.150 0.235 0.127 1.648 0.069 RESID 72 (H): -3.621 0.010 0.326 2.583 1.993 -0.324 RESID 73 (L): 3.936 -0.189 1.869 1.109 0.790 0.899 RESID 74 (C): -2.364 0.020 -1.902 -1.011 16.639 0.196 RESID 75 (N): -1.033 -0.248 -0.085 -1.944 -0.567 0.208 RESID 76 (H): 3.376 -0.322 0.139 1.767 -0.525 0.338 RESID 77 (N): -1.620 -0.113 0.975 -0.214 -0.518 0.918 RESID 78 (V): -0.283 -0.425 -0.065 2.742 -1.470 -1.292 RESID 79 (S): ----- 0.391 0.386 -2.050 3.039 ----- RESID 80 (L): -1.483 0.036 0.892 -0.145 1.745 1.487 RESID 81 (V): 2.742 -0.426 -0.206 2.599 -0.712 0.055 RESID 82 (L): 3.697 0.146 1.190 -0.192 1.443 0.006 RESID 83 (E): 4.246 0.455 1.037 -0.595 1.076 -0.382 RESID 84 (A): 1.012 -0.220 1.765 1.051 -1.825 0.384 RESID 85 (T): -3.974 0.165 0.301 -1.868 1.881 -0.496 RESID 86 (Q): -2.241 0.080 0.225 0.521 -2.644 0.503 RESID 88 (P): ----- -0.239 0.392 1.718 -1.022 ----- RESID 89 (S): 0.238 0.186 0.299 -2.428 0.638 -0.189 RESID 90 (E): 2.163 0.276 0.970 0.762 -0.414 0.527 RESID 91 (Q): -0.085 -0.150 -0.302 0.814 0.410 -0.298 RESID 92 (P): ----- -0.051 0.136 0.717 2.170 ----- RESID 93 (G): -0.196 ----- -0.269 -0.649 ----- -0.128 RESID 94 (T): -1.196 0.015 0.298 -0.459 -0.459 0.564 RESID 95 (D): 2.240 0.017 1.840 -0.183 -1.117 -0.001 RESID 96 (G): 0.795 ----- 0.802 0.246 ----- 0.436 DATA CS_STAT_INFO N RMS: 3.024 ppm Count: 83 Average Difference: 0.398 +/- 3.016 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 103 Average Difference: 0.026 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.145 ppm Count: 94 Average Difference: -0.092 +/- 1.147 ppm DATA CS_STAT_INFO CA RMS: 1.800 ppm Count: 94 Average Difference: 0.075 +/- 1.808 ppm DATA CS_STAT_INFO CB RMS: 4.885 ppm Count: 85 Average Difference: -1.876 +/- 4.537 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 83 Average Difference: -0.105 +/- 0.510 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.409 4.409 4.465 -0.056 RESID 2 (P): C 176.726 176.726 177.418 -0.692 RESID 2 (P): CA 63.021 63.021 63.242 -0.221 RESID 2 (P): CB 32.135 32.135 31.925 0.210 RESID 3 (V): N 120.494 120.494 117.589 2.905 RESID 3 (V): HA 3.994 3.994 4.174 -0.180 RESID 3 (V): C 175.979 175.979 175.322 0.657 RESID 3 (V): CA 62.467 62.467 60.898 1.569 RESID 3 (V): CB 32.545 32.545 32.669 -0.124 RESID 3 (V): H 8.140 8.140 8.025 0.115 RESID 4 (K): N 126.411 126.411 118.305 8.106 RESID 4 (K): HA 4.584 4.584 4.501 0.083 RESID 4 (K): C 174.350 174.350 176.086 -1.736 RESID 4 (K): CA 54.055 54.055 53.691 0.364 RESID 4 (K): CB 32.579 32.579 31.339 1.240 RESID 4 (K): H 8.276 8.276 8.417 -0.141 RESID 5 (P): HA 4.425 4.425 4.480 -0.055 RESID 5 (P): C 176.929 176.929 175.759 1.170 RESID 5 (P): CA 63.195 63.195 63.849 -0.654 RESID 5 (P): CB 32.088 32.088 31.753 0.335 RESID 6 (S): N 115.564 115.564 114.038 1.526 RESID 6 (S): HA 4.379 4.379 4.164 0.215 RESID 6 (S): C 174.458 174.458 173.817 0.641 RESID 6 (S): CA 58.418 58.418 58.155 0.263 RESID 6 (S): CB 63.981 63.981 63.730 0.251 RESID 6 (S): H 8.283 8.283 7.527 0.756 RESID 7 (R): N 122.599 122.599 119.918 2.681 RESID 7 (R): HA 4.424 4.424 3.959 0.465 RESID 7 (R): C 176.216 176.216 174.213 2.003 RESID 7 (R): CA 56.083 56.083 56.774 -0.691 RESID 7 (R): CB 31.142 31.142 28.686 2.456 RESID 7 (R): H 8.321 8.321 7.674 0.647 RESID 8 (G): N 110.092 110.092 111.000 -0.908 RESID 8 (G): C 171.536 171.536 171.408 0.128 RESID 8 (G): CA 44.474 44.474 44.111 0.363 RESID 8 (G): H 8.248 8.248 8.222 0.026 RESID 9 (P): HA 4.425 4.425 4.590 -0.165 RESID 9 (P): C 176.675 176.675 176.238 0.437 RESID 9 (P): CA 63.200 63.200 61.585 1.615 RESID 9 (P): CB 32.242 32.242 32.966 -0.724 RESID 10 (L): N 120.335 120.335 121.532 -1.197 RESID 10 (L): HA 4.515 4.515 5.202 -0.687 RESID 10 (L): C 176.413 176.413 176.085 0.328 RESID 10 (L): CA 54.400 54.400 54.255 0.145 RESID 10 (L): CB 43.946 43.946 43.034 0.912 RESID 10 (L): H 8.018 8.018 8.425 -0.407 RESID 11 (V): N 120.543 120.543 124.071 -3.528 RESID 11 (V): HA 4.455 4.455 4.775 -0.320 RESID 11 (V): C 174.141 174.141 175.992 -1.851 RESID 11 (V): CA 60.268 60.268 60.873 -0.605 RESID 11 (V): CB 35.006 35.006 34.783 0.223 RESID 11 (V): H 9.111 9.111 8.612 0.499 RESID 12 (T): N 120.707 120.707 123.862 -3.155 RESID 12 (T): HA 4.883 4.883 5.471 -0.588 RESID 12 (T): C 173.103 173.103 174.019 -0.916 RESID 12 (T): CA 62.760 62.760 63.336 -0.576 RESID 12 (T): CB 69.037 69.037 70.118 -1.081 RESID 12 (T): H 8.886 8.886 9.045 -0.159 RESID 13 (C): N 124.651 124.651 123.558 1.093 RESID 13 (C): HA 4.882 4.882 4.946 -0.064 RESID 13 (C): C 174.463 174.463 174.075 0.388 RESID 13 (C): CA 52.122 52.122 58.139 -6.017 RESID 13 (C): CB 42.407 42.407 31.668 10.739 RESID 13 (C): H 9.165 9.165 8.253 0.912 RESID 14 (T): N 121.496 121.496 117.683 3.813 RESID 14 (T): HA 4.001 4.001 4.176 -0.174 RESID 14 (T): C 172.453 172.453 174.329 -1.876 RESID 14 (T): CA 66.024 66.024 64.252 1.772 RESID 14 (T): CB 69.319 69.319 69.101 0.218 RESID 14 (T): H 8.931 8.931 8.523 0.408 RESID 15 (C): N 129.296 129.296 126.216 3.080 RESID 15 (C): HA 5.034 5.034 5.606 -0.572 RESID 15 (C): C 174.111 174.111 174.089 0.022 RESID 15 (C): CA 57.007 57.007 57.167 -0.160 RESID 15 (C): CB 37.153 37.153 31.116 6.037 RESID 15 (C): H 8.227 8.227 8.940 -0.713 RESID 16 (E): N 127.625 127.625 119.361 8.264 RESID 16 (E): HA 4.513 4.513 4.406 0.107 RESID 16 (E): C 173.185 173.185 174.580 -1.395 RESID 16 (E): CA 56.082 56.082 56.851 -0.769 RESID 16 (E): CB 32.050 32.050 31.013 1.037 RESID 16 (E): H 9.106 9.106 8.524 0.582 RESID 17 (S): N 123.384 123.384 115.713 7.671 RESID 17 (S): HA 4.503 4.503 4.045 0.458 RESID 17 (S): C 172.946 172.946 171.834 1.112 RESID 17 (S): CA 57.341 57.341 60.001 -2.660 RESID 17 (S): CB 63.379 63.379 61.882 1.497 RESID 17 (S): H 7.770 7.770 8.803 -1.033 RESID 18 (P): HA 4.352 4.352 4.410 -0.058 RESID 18 (P): C 176.600 176.600 176.628 -0.028 RESID 18 (P): CA 64.427 64.427 63.452 0.975 RESID 18 (P): CB 32.007 32.007 32.075 -0.068 RESID 19 (H): N 113.110 113.110 114.965 -1.855 RESID 19 (H): HA 4.678 4.678 4.784 -0.106 RESID 19 (H): C 175.396 175.396 174.778 0.618 RESID 19 (H): CA 55.029 55.029 55.793 -0.764 RESID 19 (H): CB 29.408 29.408 30.108 -0.700 RESID 19 (H): H 7.898 7.898 8.108 -0.210 RESID 20 (C): N 119.283 119.283 115.829 3.454 RESID 20 (C): HA 4.364 4.364 4.733 -0.369 RESID 20 (C): C 174.956 174.956 174.058 0.898 RESID 20 (C): CA 57.764 57.764 56.664 1.100 RESID 20 (C): CB 42.002 42.002 31.649 10.353 RESID 20 (C): H 7.305 7.305 7.475 -0.170 RESID 21 (K): N 124.199 124.199 121.826 2.373 RESID 21 (K): HA 4.403 4.403 3.971 0.432 RESID 21 (K): C 175.650 175.650 177.046 -1.396 RESID 21 (K): CA 56.112 56.112 58.915 -2.803 RESID 21 (K): CB 32.166 32.166 32.243 -0.077 RESID 21 (K): H 8.851 8.851 8.793 0.058 RESID 22 (G): N 108.943 108.943 105.126 3.817 RESID 22 (G): C 171.467 171.467 172.903 -1.436 RESID 22 (G): CA 44.437 44.437 45.303 -0.866 RESID 22 (G): H 7.768 7.768 7.839 -0.071 RESID 23 (P): HA 4.814 4.814 4.435 0.379 RESID 23 (P): C 177.578 177.578 175.724 1.854 RESID 23 (P): CA 64.210 64.210 64.710 -0.500 RESID 23 (P): CB 32.385 32.385 32.341 0.044 RESID 24 (T): N 108.931 108.931 106.697 2.234 RESID 24 (T): HA 5.358 5.358 4.967 0.391 RESID 24 (T): C 173.043 173.043 173.673 -0.630 RESID 24 (T): CA 59.041 59.041 59.913 -0.872 RESID 24 (T): CB 73.255 73.255 71.764 1.491 RESID 24 (T): H 7.599 7.599 7.893 -0.294 RESID 25 (C): N 115.152 115.152 118.883 -3.731 RESID 25 (C): HA 4.866 4.866 4.811 0.055 RESID 25 (C): C 171.952 171.952 172.953 -1.001 RESID 25 (C): CA 53.487 53.487 57.724 -4.237 RESID 25 (C): CB 46.385 46.385 31.421 14.964 RESID 25 (C): H 8.872 8.872 8.560 0.312 RESID 26 (R): N 119.551 119.551 122.705 -3.154 RESID 26 (R): HA 5.577 5.577 4.520 1.057 RESID 26 (R): C 176.621 176.621 175.996 0.625 RESID 26 (R): CA 54.125 54.125 56.419 -2.294 RESID 26 (R): CB 32.588 32.588 30.787 1.801 RESID 26 (R): H 8.481 8.481 8.624 -0.143 RESID 27 (G): N 111.192 111.192 111.967 -0.775 RESID 27 (G): C 170.250 170.250 172.895 -2.645 RESID 27 (G): CA 45.133 45.133 45.812 -0.679 RESID 27 (G): H 8.866 8.866 8.629 0.237 RESID 28 (A): N 123.763 123.763 121.478 2.285 RESID 28 (A): HA 4.413 4.413 5.127 -0.714 RESID 28 (A): C 177.525 177.525 175.757 1.768 RESID 28 (A): CA 54.717 54.717 51.395 3.322 RESID 28 (A): CB 19.214 19.214 20.579 -1.365 RESID 28 (A): H 7.732 7.732 8.314 -0.582 RESID 29 (W): N 112.576 112.576 114.415 -1.839 RESID 29 (W): HA 4.640 4.640 4.698 -0.058 RESID 29 (W): C 172.901 172.901 173.528 -0.627 RESID 29 (W): CA 57.762 57.762 53.857 3.905 RESID 29 (W): CB 29.606 29.606 29.345 0.261 RESID 29 (W): H 7.830 7.830 7.036 0.794 RESID 30 (C): N 116.421 116.421 121.000 -4.579 RESID 30 (C): HA 5.894 5.894 5.654 0.240 RESID 30 (C): C 176.719 176.719 174.988 1.731 RESID 30 (C): CA 51.697 51.697 58.438 -6.740 RESID 30 (C): CB 38.255 38.255 27.141 11.114 RESID 30 (C): H 9.319 9.319 8.937 0.382 RESID 31 (T): N 110.073 110.073 117.867 -7.794 RESID 31 (T): HA 5.917 5.917 5.741 0.176 RESID 31 (T): C 177.249 177.249 174.439 2.810 RESID 31 (T): CA 59.845 59.845 60.163 -0.318 RESID 31 (T): CB 72.586 72.586 70.976 1.610 RESID 31 (T): H 8.936 8.936 9.521 -0.585 RESID 32 (V): N 122.685 122.685 120.873 1.812 RESID 32 (V): HA 4.762 4.762 5.331 -0.569 RESID 32 (V): C 173.813 173.813 174.425 -0.612 RESID 32 (V): CA 63.719 63.719 59.107 4.612 RESID 32 (V): CB 34.872 34.872 34.845 0.027 RESID 32 (V): H 8.841 8.841 9.244 -0.403 RESID 33 (V): N 124.915 124.915 117.151 7.764 RESID 33 (V): HA 4.787 4.787 4.925 -0.138 RESID 33 (V): C 174.014 174.014 174.158 -0.144 RESID 33 (V): CA 60.462 60.462 60.411 0.051 RESID 33 (V): CB 35.688 35.688 34.286 1.402 RESID 33 (V): H 9.047 9.047 8.984 0.063 RESID 34 (L): N 127.771 127.771 128.656 -0.885 RESID 34 (L): HA 4.889 4.889 5.271 -0.382 RESID 34 (L): C 175.433 175.433 176.502 -1.069 RESID 34 (L): CA 54.015 54.015 52.962 1.053 RESID 34 (L): CB 44.427 44.427 43.728 0.699 RESID 34 (L): H 8.450 8.450 8.209 0.241 RESID 35 (V): N 125.904 125.904 128.451 -2.547 RESID 35 (V): HA 4.376 4.376 4.017 0.359 RESID 35 (V): C 175.098 175.098 175.349 -0.251 RESID 35 (V): CA 61.301 61.301 62.146 -0.845 RESID 35 (V): CB 34.190 34.190 31.275 2.915 RESID 35 (V): H 8.868 8.868 8.434 0.434 RESID 36 (R): N 127.282 127.282 129.568 -2.286 RESID 36 (R): HA 4.516 4.516 4.271 0.245 RESID 36 (R): C 175.068 175.068 175.050 0.018 RESID 36 (R): CA 55.524 55.524 55.139 0.385 RESID 36 (R): CB 31.603 31.603 28.929 2.674 RESID 36 (R): H 8.665 8.665 8.178 0.487 RESID 37 (E): N 124.628 124.628 122.794 1.834 RESID 37 (E): HA 4.398 4.398 4.456 -0.058 RESID 37 (E): C 175.762 175.762 175.463 0.299 RESID 37 (E): CA 55.477 55.477 54.382 1.095 RESID 37 (E): CB 31.724 31.724 31.296 0.428 RESID 37 (E): H 8.458 8.458 8.159 0.299 RESID 38 (E): N 123.236 123.236 126.127 -2.891 RESID 38 (E): HA 4.028 4.028 4.106 -0.078 RESID 38 (E): C 177.354 177.354 176.931 0.423 RESID 38 (E): CA 57.924 57.924 56.807 1.117 RESID 38 (E): CB 29.270 29.270 29.114 0.156 RESID 38 (E): H 8.628 8.628 8.922 -0.294 RESID 39 (G): N 111.764 111.764 113.980 -2.216 RESID 39 (G): C 173.954 173.954 174.455 -0.501 RESID 39 (G): CA 45.592 45.592 44.953 0.639 RESID 39 (G): H 8.670 8.670 8.352 0.318 RESID 40 (R): N 118.313 118.313 121.302 -2.989 RESID 40 (R): HA 4.589 4.589 4.359 0.230 RESID 40 (R): C 175.874 175.874 175.549 0.325 RESID 40 (R): CA 54.585 54.585 56.855 -2.270 RESID 40 (R): CB 32.502 32.502 32.196 0.306 RESID 40 (R): H 7.905 7.905 7.891 0.014 RESID 41 (H): N 120.013 120.013 116.398 3.615 RESID 41 (H): HA 4.855 4.855 4.878 -0.023 RESID 41 (H): C 173.290 173.290 172.695 0.595 RESID 41 (H): CA 54.206 54.206 53.529 0.677 RESID 41 (H): CB 28.189 28.189 30.723 -2.534 RESID 41 (H): H 8.512 8.512 8.080 0.432 RESID 42 (P): HA 4.640 4.640 4.715 -0.075 RESID 42 (P): C 175.777 175.777 176.312 -0.535 RESID 42 (P): CA 63.520 63.520 62.971 0.548 RESID 42 (P): CB 32.493 32.493 31.271 1.222 RESID 43 (Q): N 120.474 120.474 122.965 -2.491 RESID 43 (Q): HA 4.597 4.597 4.475 0.122 RESID 43 (Q): C 173.963 173.963 174.689 -0.726 RESID 43 (Q): CA 54.484 54.484 54.244 0.240 RESID 43 (Q): CB 32.563 32.563 32.885 -0.322 RESID 43 (Q): H 8.524 8.524 7.848 0.676 RESID 44 (E): N 122.323 122.323 125.185 -2.862 RESID 44 (E): HA 5.087 5.087 4.454 0.633 RESID 44 (E): C 175.650 175.650 175.877 -0.227 RESID 44 (E): CA 55.435 55.435 56.078 -0.643 RESID 44 (E): CB 31.538 31.538 29.449 2.089 RESID 44 (E): H 8.751 8.751 8.861 -0.110 RESID 45 (H): N 122.818 122.818 124.674 -1.856 RESID 45 (H): HA 5.389 5.389 5.250 0.139 RESID 45 (H): C 174.918 174.918 174.246 0.672 RESID 45 (H): CA 53.158 53.158 54.584 -1.425 RESID 45 (H): CB 33.390 33.390 31.530 1.859 RESID 45 (H): H 9.202 9.202 8.812 0.390 RESID 46 (R): N 122.260 122.260 121.339 0.921 RESID 46 (R): HA 5.217 5.217 5.327 -0.110 RESID 46 (R): C 176.255 176.255 175.089 1.166 RESID 46 (R): CA 54.844 54.844 54.285 0.559 RESID 46 (R): CB 32.393 32.393 34.567 -2.174 RESID 46 (R): H 8.847 8.847 7.997 0.850 RESID 47 (G): N 114.135 114.135 107.954 6.181 RESID 47 (G): C 171.175 171.175 171.939 -0.764 RESID 47 (G): CA 47.672 47.672 45.704 1.968 RESID 47 (G): H 8.210 8.210 8.901 -0.691 RESID 48 (C): N 118.698 118.698 120.560 -1.862 RESID 48 (C): HA 5.192 5.192 5.605 -0.413 RESID 48 (C): C 173.522 173.522 176.284 -2.762 RESID 48 (C): CA 58.600 58.600 55.694 2.906 RESID 48 (C): CB 44.933 44.933 27.167 17.766 RESID 48 (C): H 8.322 8.322 8.401 -0.079 RESID 49 (G): N 112.213 112.213 110.651 1.562 RESID 49 (G): C 170.413 170.413 173.859 -3.446 RESID 49 (G): CA 43.104 43.104 44.297 -1.193 RESID 49 (G): H 8.679 8.679 8.432 0.247 RESID 50 (N): N 115.420 115.420 116.715 -1.295 RESID 50 (N): HA 4.028 4.028 4.265 -0.237 RESID 50 (N): C 173.574 173.574 175.686 -2.112 RESID 50 (N): CA 54.381 54.381 53.592 0.789 RESID 50 (N): CB 42.721 42.721 38.515 4.206 RESID 50 (N): H 8.103 8.103 8.002 0.101 RESID 51 (L): HA 4.655 4.655 3.935 0.720 RESID 51 (L): C 176.323 176.323 175.691 0.632 RESID 51 (L): CA 54.399 54.399 54.165 0.234 RESID 51 (L): CB 45.606 45.606 40.161 5.444 RESID 52 (H): N 115.835 115.835 118.341 -2.506 RESID 52 (H): HA 4.987 4.987 4.737 0.250 RESID 52 (H): C 176.442 176.442 175.117 1.325 RESID 52 (H): CA 55.983 55.983 55.866 0.117 RESID 52 (H): CB 26.270 26.270 32.529 -6.258 RESID 52 (H): H 8.904 8.904 7.699 1.205 RESID 53 (R): N 124.169 124.169 124.038 0.131 RESID 53 (R): HA 3.320 3.320 4.494 -1.174 RESID 53 (R): C 177.862 177.862 177.877 -0.015 RESID 53 (R): CA 57.358 57.358 58.858 -1.500 RESID 53 (R): CB 29.654 29.654 30.644 -0.990 RESID 53 (R): H 8.876 8.876 8.856 0.020 RESID 54 (E): N 118.465 118.465 119.393 -0.928 RESID 54 (E): HA 4.033 4.033 4.346 -0.313 RESID 54 (E): C 177.704 177.704 178.164 -0.460 RESID 54 (E): CA 58.743 58.743 58.704 0.039 RESID 54 (E): CB 26.944 26.944 28.008 -1.064 RESID 54 (E): H 9.759 9.759 8.748 1.011 RESID 55 (L): N 120.238 120.238 119.144 1.094 RESID 55 (L): HA 4.056 4.056 4.466 -0.410 RESID 55 (L): C 177.601 177.601 176.092 1.509 RESID 55 (L): CA 55.882 55.882 54.887 0.995 RESID 55 (L): CB 41.225 41.225 40.235 0.990 RESID 55 (L): H 7.351 7.351 8.233 -0.882 RESID 56 (C): N 115.234 115.234 115.104 0.130 RESID 56 (C): HA 4.261 4.261 4.131 0.130 RESID 56 (C): C 175.060 175.060 172.254 2.806 RESID 56 (C): CA 55.883 55.883 56.523 -0.639 RESID 56 (C): CB 38.516 38.516 28.093 10.423 RESID 56 (C): H 7.640 7.640 7.437 0.203 RESID 57 (R): N 119.272 119.272 117.123 2.149 RESID 57 (R): HA 4.484 4.484 4.297 0.187 RESID 57 (R): C 176.114 176.114 174.073 2.041 RESID 57 (R): CA 55.323 55.323 56.331 -1.008 RESID 57 (R): CB 31.650 31.650 30.392 1.258 RESID 57 (R): H 7.626 7.626 7.270 0.356 RESID 58 (G): N 108.813 108.813 109.326 -0.513 RESID 58 (G): C 173.663 173.663 174.089 -0.426 RESID 58 (G): CA 45.357 45.357 45.693 -0.336 RESID 58 (G): H 8.139 8.139 8.635 -0.496 RESID 59 (R): N 121.042 121.042 121.060 -0.018 RESID 59 (R): HA 4.756 4.756 4.854 -0.098 RESID 59 (R): C 174.784 174.784 174.938 -0.154 RESID 59 (R): CA 53.834 53.834 51.944 1.890 RESID 59 (R): CB 30.716 30.716 29.585 1.131 RESID 59 (R): H 8.216 8.216 8.092 0.124 RESID 60 (P): HA 4.474 4.474 4.469 0.005 RESID 60 (P): C 176.726 176.726 176.422 0.304 RESID 60 (P): CA 63.849 63.849 62.696 1.153 RESID 60 (P): CB 31.909 31.909 30.125 1.784 RESID 61 (T): N 110.945 110.945 114.058 -3.113 RESID 61 (T): HA 4.426 4.426 3.879 0.547 RESID 61 (T): C 174.238 174.238 175.522 -1.284 RESID 61 (T): CA 61.219 61.219 62.950 -1.731 RESID 61 (T): CB 70.449 70.449 67.887 2.562 RESID 61 (T): H 7.940 7.940 8.076 -0.136 RESID 62 (E): N 119.936 119.936 119.738 0.198 RESID 62 (E): HA 4.170 4.170 4.062 0.108 RESID 62 (E): C 175.889 175.889 176.499 -0.610 RESID 62 (E): CA 57.090 57.090 58.869 -1.779 RESID 62 (E): CB 30.109 30.109 29.186 0.923 RESID 62 (E): H 8.342 8.342 8.883 -0.541 RESID 63 (F): N 117.934 117.934 111.268 6.666 RESID 63 (F): HA 4.599 4.599 4.740 -0.141 RESID 63 (F): C 175.367 175.367 173.342 2.025 RESID 63 (F): CA 58.150 58.150 57.261 0.889 RESID 63 (F): CB 39.511 39.511 41.250 -1.739 RESID 63 (F): H 8.137 8.137 7.710 0.427 RESID 64 (V): N 120.294 120.294 120.714 -0.420 RESID 64 (V): HA 4.383 4.383 4.445 -0.062 RESID 64 (V): C 174.649 174.649 173.549 1.100 RESID 64 (V): CA 62.287 62.287 60.169 2.118 RESID 64 (V): CB 33.405 33.405 35.730 -2.325 RESID 64 (V): H 7.792 7.792 7.016 0.776 RESID 65 (N): N 121.166 121.166 123.110 -1.944 RESID 65 (N): HA 4.897 4.897 4.909 -0.012 RESID 65 (N): C 173.716 173.716 173.208 0.508 RESID 65 (N): CA 52.908 52.908 51.512 1.396 RESID 65 (N): CB 40.357 40.357 39.001 1.356 RESID 65 (N): H 8.455 8.455 8.411 0.044 RESID 66 (H): N 121.303 121.303 124.374 -3.071 RESID 66 (H): HA 5.051 5.051 5.572 -0.521 RESID 66 (H): C 172.730 172.730 174.376 -1.646 RESID 66 (H): CA 55.764 55.764 55.056 0.709 RESID 66 (H): CB 31.856 31.856 29.185 2.671 RESID 66 (H): H 8.128 8.128 8.201 -0.073 RESID 67 (Y): N 125.626 125.626 129.132 -3.506 RESID 67 (Y): HA 4.937 4.937 4.699 0.238 RESID 67 (Y): C 174.178 174.178 173.837 0.341 RESID 67 (Y): CA 57.181 57.181 57.513 -0.332 RESID 67 (Y): CB 42.147 42.147 41.196 0.951 RESID 67 (Y): H 9.065 9.065 8.820 0.245 RESID 68 (C): N 123.801 123.801 121.332 2.469 RESID 68 (C): HA 5.799 5.799 5.593 0.206 RESID 68 (C): C 171.347 171.347 173.255 -1.908 RESID 68 (C): CA 51.895 51.895 54.549 -2.654 RESID 68 (C): CB 45.198 45.198 29.482 15.716 RESID 68 (C): H 7.902 7.902 7.578 0.324 RESID 69 (C): N 115.715 115.715 118.133 -2.418 RESID 69 (C): HA 4.782 4.782 4.583 0.199 RESID 69 (C): C 173.552 173.552 173.271 0.281 RESID 69 (C): CA 54.996 54.996 57.944 -2.948 RESID 69 (C): CB 44.900 44.900 31.214 13.686 RESID 69 (C): H 8.843 8.843 8.684 0.159 RESID 70 (D): N 120.487 120.487 123.518 -3.031 RESID 70 (D): HA 5.164 5.164 4.882 0.282 RESID 70 (D): C 174.507 174.507 175.159 -0.652 RESID 70 (D): CA 54.827 54.827 54.538 0.289 RESID 70 (D): CB 42.481 42.481 40.482 1.999 RESID 70 (D): H 8.531 8.531 8.595 -0.064 RESID 71 (S): N 113.179 113.179 115.617 -2.438 RESID 71 (S): HA 4.896 4.896 4.622 0.274 RESID 71 (S): C 173.387 173.387 172.776 0.611 RESID 71 (S): CA 57.709 57.709 57.058 0.651 RESID 71 (S): CB 66.587 66.587 66.477 0.110 RESID 71 (S): H 7.641 7.641 7.517 0.124 RESID 72 (H): N 119.348 119.348 121.392 -2.044 RESID 72 (H): HA 4.538 4.538 4.485 0.053 RESID 72 (H): C 176.173 176.173 176.140 0.033 RESID 72 (H): CA 58.734 58.734 57.197 1.537 RESID 72 (H): CB 31.776 31.776 29.983 1.793 RESID 72 (H): H 8.308 8.308 8.302 0.006 RESID 73 (L): N 123.124 123.124 121.550 1.574 RESID 73 (L): HA 3.768 3.768 4.035 -0.267 RESID 73 (L): C 178.572 178.572 175.805 2.767 RESID 73 (L): CA 56.602 56.602 55.596 1.006 RESID 73 (L): CB 40.002 40.002 39.230 0.772 RESID 73 (L): H 9.769 9.769 8.728 1.041 RESID 74 (C): N 116.789 116.789 118.961 -2.172 RESID 74 (C): HA 4.422 4.422 4.757 -0.335 RESID 74 (C): C 174.644 174.644 176.060 -1.416 RESID 74 (C): CA 58.560 58.560 58.444 0.116 RESID 74 (C): CB 44.268 44.268 29.456 14.812 RESID 74 (C): H 8.488 8.488 8.202 0.286 RESID 75 (N): N 118.193 118.193 119.777 -1.584 RESID 75 (N): HA 4.418 4.418 4.631 -0.213 RESID 75 (N): C 175.216 175.216 175.752 -0.536 RESID 75 (N): CA 52.578 52.578 54.994 -2.416 RESID 75 (N): CB 37.613 37.613 38.602 -0.989 RESID 75 (N): H 8.432 8.432 8.305 0.127 RESID 76 (H): N 120.329 120.329 118.013 2.316 RESID 76 (H): HA 4.167 4.167 4.440 -0.273 RESID 76 (H): C 174.631 174.631 174.698 -0.067 RESID 76 (H): CA 59.328 59.328 58.048 1.280 RESID 76 (H): CB 29.708 29.708 30.041 -0.333 RESID 76 (H): H 7.768 7.768 8.494 -0.726 RESID 77 (N): N 115.167 115.167 114.692 0.475 RESID 77 (N): HA 4.558 4.558 4.786 -0.228 RESID 77 (N): C 174.522 174.522 173.932 0.590 RESID 77 (N): CA 52.864 52.864 52.048 0.816 RESID 77 (N): CB 38.719 38.719 39.297 -0.578 RESID 77 (N): H 8.457 8.457 7.716 0.741 RESID 78 (V): N 119.202 119.202 121.311 -2.109 RESID 78 (V): HA 3.843 3.843 4.413 -0.570 RESID 78 (V): C 174.709 174.709 174.298 0.411 RESID 78 (V): CA 62.643 62.643 60.117 2.526 RESID 78 (V): CB 33.309 33.309 34.530 -1.221 RESID 78 (V): H 6.691 6.691 7.332 -0.641 RESID 79 (S): HA 4.846 4.846 4.533 0.313 RESID 79 (S): C 174.082 174.082 173.792 0.290 RESID 79 (S): CA 56.222 56.222 58.384 -2.162 RESID 79 (S): CB 64.855 64.855 62.586 2.269 RESID 80 (L): N 126.815 126.815 125.436 1.379 RESID 80 (L): HA 4.360 4.360 4.468 -0.108 RESID 80 (L): C 176.897 176.897 178.630 -1.733 RESID 80 (L): CA 54.300 54.300 55.434 -1.134 RESID 80 (L): CB 42.671 42.671 43.559 -0.888 RESID 80 (L): H 9.623 9.623 8.661 0.962 RESID 81 (V): N 117.921 117.921 116.350 1.571 RESID 81 (V): HA 3.944 3.944 3.595 0.349 RESID 81 (V): C 175.889 175.889 176.220 -0.331 RESID 81 (V): CA 62.536 62.536 63.885 -1.349 RESID 81 (V): CB 32.869 32.869 30.681 2.188 RESID 81 (V): H 7.824 7.824 7.667 0.157 RESID 82 (L): N 124.533 124.533 112.465 12.068 RESID 82 (L): HA 4.291 4.291 3.891 0.400 RESID 82 (L): C 177.197 177.197 175.129 2.068 RESID 82 (L): CA 55.131 55.131 55.485 -0.354 RESID 82 (L): CB 42.291 42.291 40.523 1.768 RESID 82 (L): H 8.059 8.059 8.073 -0.014 RESID 83 (E): N 120.926 120.926 118.552 2.374 RESID 83 (E): HA 4.182 4.182 4.539 -0.357 RESID 83 (E): C 175.897 175.897 174.915 0.982 RESID 83 (E): CA 56.515 56.515 55.021 1.494 RESID 83 (E): CB 30.167 30.167 32.956 -2.789 RESID 83 (E): H 8.047 8.047 7.827 0.220 RESID 84 (A): N 124.350 124.350 122.956 1.394 RESID 84 (A): HA 4.304 4.304 4.846 -0.542 RESID 84 (A): C 177.704 177.704 176.263 1.441 RESID 84 (A): CA 52.535 52.535 51.053 1.482 RESID 84 (A): CB 19.334 19.334 19.221 0.113 RESID 84 (A): H 8.162 8.162 8.281 -0.119 RESID 85 (T): N 112.934 112.934 119.238 -6.304 RESID 85 (T): HA 4.264 4.264 4.439 -0.175 RESID 85 (T): C 174.231 174.231 172.910 1.321 RESID 85 (T): CA 61.831 61.831 61.465 0.366 RESID 85 (T): CB 69.955 69.955 71.885 -1.930 RESID 85 (T): H 7.981 7.981 8.611 -0.630 RESID 86 (Q): N 123.516 123.516 124.019 -0.503 RESID 86 (Q): HA 4.610 4.610 4.313 0.297 RESID 86 (Q): C 173.352 173.352 174.489 -1.137 RESID 86 (Q): CA 53.606 53.606 54.541 -0.935 RESID 86 (Q): CB 29.094 29.094 28.484 0.610 RESID 86 (Q): H 8.217 8.217 8.324 -0.107 RESID 88 (P): HA 4.413 4.413 4.509 -0.096 RESID 88 (P): C 176.930 176.930 176.323 0.607 RESID 88 (P): CA 63.105 63.105 62.273 0.832 RESID 88 (P): CB 32.160 32.160 32.320 -0.160 RESID 89 (S): N 116.298 116.298 113.685 2.613 RESID 89 (S): HA 4.419 4.419 4.200 0.219 RESID 89 (S): C 174.469 174.469 174.197 0.272 RESID 89 (S): CA 58.378 58.378 59.479 -1.101 RESID 89 (S): CB 63.995 63.995 62.257 1.738 RESID 89 (S): H 8.358 8.358 8.516 -0.158 RESID 90 (E): N 122.340 122.340 113.894 8.446 RESID 90 (E): HA 4.647 4.647 4.287 0.360 RESID 90 (E): C 175.971 175.971 174.501 1.470 RESID 90 (E): CA 56.350 56.350 56.875 -0.525 RESID 90 (E): CB 30.349 30.349 30.033 0.316 RESID 90 (E): H 8.338 8.338 8.610 -0.272 RESID 91 (Q): N 122.043 122.043 119.383 2.660 RESID 91 (Q): HA 4.603 4.603 4.715 -0.112 RESID 91 (Q): C 173.879 173.879 172.943 0.936 RESID 91 (Q): CA 53.624 53.624 52.636 0.988 RESID 91 (Q): CB 29.090 29.090 31.146 -2.057 RESID 91 (Q): H 8.317 8.317 8.021 0.296 RESID 92 (P): HA 4.417 4.417 4.462 -0.045 RESID 92 (P): C 177.488 177.488 176.438 1.050 RESID 92 (P): CA 63.383 63.383 62.131 1.252 RESID 92 (P): CB 32.153 32.153 32.641 -0.487 RESID 93 (G): N 109.201 109.201 107.113 2.088 RESID 93 (G): C 174.619 174.619 173.745 0.874 RESID 93 (G): CA 45.343 45.343 44.567 0.776 RESID 93 (G): H 8.480 8.480 8.498 -0.018 RESID 94 (T): N 112.828 112.828 114.564 -1.736 RESID 94 (T): HA 4.356 4.356 4.577 -0.221 RESID 94 (T): C 174.510 174.510 174.473 0.037 RESID 94 (T): CA 61.816 61.816 61.215 0.601 RESID 94 (T): CB 69.913 69.913 69.865 0.048 RESID 94 (T): H 8.044 8.044 7.657 0.387 RESID 95 (D): N 122.173 122.173 126.791 -4.618 RESID 95 (D): HA 4.606 4.606 4.207 0.399 RESID 95 (D): C 176.584 176.584 176.465 0.119 RESID 95 (D): CA 54.631 54.631 56.276 -1.645 RESID 95 (D): CB 41.067 41.067 40.173 0.894 RESID 95 (D): H 8.413 8.413 8.889 -0.476 RESID 96 (G): N 109.220 109.220 109.080 0.140 RESID 96 (G): C 173.454 173.454 172.870 0.584 RESID 96 (G): CA 45.665 45.665 44.565 1.100 RESID 96 (G): H 8.290 8.290 8.247 0.043 N HA C CA CB H RESID 3 (V): 2.905 -0.180 0.657 1.569 -0.124 0.115 RESID 4 (K): 8.106 0.083 -1.736 0.364 1.240 -0.141 RESID 5 (P): ----- -0.055 1.170 -0.654 0.335 ----- RESID 6 (S): 1.526 0.215 0.641 0.263 0.251 0.756 RESID 7 (R): 2.681 0.465 2.003 -0.691 2.456 0.647 RESID 8 (G): -0.908 ----- 0.128 0.363 ----- 0.026 RESID 9 (P): ----- -0.165 0.437 1.615 -0.724 ----- RESID 10 (L): -1.197 -0.687 0.328 0.145 0.912 -0.407 RESID 11 (V): -3.528 -0.320 -1.851 -0.605 0.223 0.499 RESID 12 (T): -3.155 -0.588 -0.916 -0.576 -1.081 -0.159 RESID 13 (C): 1.093 -0.064 0.388 -6.017 10.739 0.912 RESID 14 (T): 3.813 -0.174 -1.876 1.772 0.218 0.408 RESID 15 (C): 3.080 -0.572 0.022 -0.160 6.037 -0.713 RESID 16 (E): 8.264 0.107 -1.395 -0.769 1.037 0.582 RESID 17 (S): 7.671 0.458 1.112 -2.660 1.497 -1.033 RESID 18 (P): ----- -0.058 -0.028 0.975 -0.068 ----- RESID 19 (H): -1.855 -0.106 0.618 -0.764 -0.700 -0.210 RESID 20 (C): 3.454 -0.369 0.898 1.100 10.353 -0.170 RESID 21 (K): 2.373 0.432 -1.396 -2.803 -0.077 0.058 RESID 22 (G): 3.817 ----- -1.436 -0.866 ----- -0.071 RESID 23 (P): ----- 0.379 1.854 -0.500 0.044 ----- RESID 24 (T): 2.234 0.391 -0.630 -0.872 1.491 -0.294 RESID 25 (C): -3.731 0.055 -1.001 -4.237 14.964 0.312 RESID 26 (R): -3.154 1.057 0.625 -2.294 1.801 -0.143 RESID 27 (G): -0.775 ----- -2.645 -0.679 ----- 0.237 RESID 28 (A): 2.285 -0.714 1.768 3.322 -1.365 -0.582 RESID 29 (W): -1.839 -0.058 -0.627 3.905 0.261 0.794 RESID 30 (C): -4.579 0.240 1.731 -6.740 11.114 0.382 RESID 31 (T): -7.794 0.176 2.810 -0.318 1.610 -0.585 RESID 32 (V): 1.812 -0.569 -0.612 4.612 0.027 -0.403 RESID 33 (V): 7.764 -0.138 -0.144 0.051 1.402 0.063 RESID 34 (L): -0.885 -0.382 -1.069 1.053 0.699 0.241 RESID 35 (V): -2.547 0.359 -0.251 -0.845 2.915 0.434 RESID 36 (R): -2.286 0.245 0.018 0.385 2.674 0.487 RESID 37 (E): 1.834 -0.058 0.299 1.095 0.428 0.299 RESID 38 (E): -2.891 -0.078 0.423 1.117 0.156 -0.294 RESID 39 (G): -2.216 ----- -0.501 0.639 ----- 0.318 RESID 40 (R): -2.989 0.230 0.325 -2.270 0.306 0.014 RESID 41 (H): 3.615 -0.023 0.595 0.677 -2.534 0.432 RESID 42 (P): ----- -0.075 -0.535 0.548 1.222 ----- RESID 43 (Q): -2.491 0.122 -0.726 0.240 -0.322 0.676 RESID 44 (E): -2.862 0.633 -0.227 -0.643 2.089 -0.110 RESID 45 (H): -1.856 0.139 0.672 -1.425 1.859 0.390 RESID 46 (R): 0.921 -0.110 1.166 0.559 -2.174 0.850 RESID 47 (G): 6.181 ----- -0.764 1.968 ----- -0.691 RESID 48 (C): -1.862 -0.413 -2.762 2.906 17.766 -0.079 RESID 49 (G): 1.562 ----- -3.446 -1.193 ----- 0.247 RESID 50 (N): -1.295 -0.237 -2.112 0.789 4.206 0.101 RESID 51 (L): ----- 0.720 0.632 0.234 5.444 ----- RESID 52 (H): -2.506 0.250 1.325 0.117 -6.258 1.205 RESID 53 (R): 0.131 -1.174 -0.015 -1.500 -0.990 0.020 RESID 54 (E): -0.928 -0.313 -0.460 0.039 -1.064 1.011 RESID 55 (L): 1.094 -0.410 1.509 0.995 0.990 -0.882 RESID 56 (C): 0.130 0.130 2.806 -0.639 10.423 0.203 RESID 57 (R): 2.149 0.187 2.041 -1.008 1.258 0.356 RESID 58 (G): -0.513 ----- -0.426 -0.336 ----- -0.496 RESID 59 (R): -0.018 -0.098 -0.154 1.890 1.131 0.124 RESID 60 (P): ----- 0.005 0.304 1.153 1.784 ----- RESID 61 (T): -3.113 0.547 -1.284 -1.731 2.562 -0.136 RESID 62 (E): 0.198 0.108 -0.610 -1.779 0.923 -0.541 RESID 63 (F): 6.666 -0.141 2.025 0.889 -1.739 0.427 RESID 64 (V): -0.420 -0.062 1.100 2.118 -2.325 0.776 RESID 65 (N): -1.944 -0.012 0.508 1.396 1.356 0.044 RESID 66 (H): -3.071 -0.521 -1.646 0.709 2.671 -0.073 RESID 67 (Y): -3.506 0.238 0.341 -0.332 0.951 0.245 RESID 68 (C): 2.469 0.206 -1.908 -2.654 15.716 0.324 RESID 69 (C): -2.418 0.199 0.281 -2.948 13.686 0.159 RESID 70 (D): -3.031 0.282 -0.652 0.289 1.999 -0.064 RESID 71 (S): -2.438 0.274 0.611 0.651 0.110 0.124 RESID 72 (H): -2.044 0.053 0.033 1.537 1.793 0.006 RESID 73 (L): 1.574 -0.267 2.767 1.006 0.772 1.041 RESID 74 (C): -2.172 -0.335 -1.416 0.116 14.812 0.286 RESID 75 (N): -1.584 -0.213 -0.536 -2.416 -0.989 0.127 RESID 76 (H): 2.316 -0.273 -0.067 1.280 -0.333 -0.726 RESID 77 (N): 0.475 -0.228 0.590 0.816 -0.578 0.741 RESID 78 (V): -2.109 -0.570 0.411 2.526 -1.221 -0.641 RESID 79 (S): ----- 0.313 0.290 -2.162 2.269 ----- RESID 80 (L): 1.379 -0.108 -1.733 -1.134 -0.888 0.962 RESID 81 (V): 1.571 0.349 -0.331 -1.349 2.188 0.157 RESID 82 (L): 12.068 0.400 2.068 -0.354 1.768 -0.014 RESID 83 (E): 2.374 -0.357 0.982 1.494 -2.789 0.220 RESID 84 (A): 1.394 -0.542 1.441 1.482 0.113 -0.119 RESID 85 (T): -6.304 -0.175 1.321 0.366 -1.930 -0.630 RESID 86 (Q): -0.503 0.297 -1.137 -0.935 0.610 -0.107 RESID 88 (P): ----- -0.096 0.607 0.832 -0.160 ----- RESID 89 (S): 2.613 0.219 0.272 -1.101 1.738 -0.158 RESID 90 (E): 8.446 0.360 1.470 -0.525 0.316 -0.272 RESID 91 (Q): 2.660 -0.112 0.936 0.988 -2.057 0.296 RESID 92 (P): ----- -0.045 1.050 1.252 -0.487 ----- RESID 93 (G): 2.088 ----- 0.874 0.776 ----- -0.018 RESID 94 (T): -1.736 -0.221 0.037 0.601 0.048 0.387 RESID 95 (D): -4.618 0.399 0.119 -1.645 0.894 -0.476 RESID 96 (G): 0.140 ----- 0.584 1.100 ----- 0.043 DATA CS_STAT_INFO N RMS: 3.558 ppm Count: 83 Average Difference: -0.328 +/- 3.565 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 103 Average Difference: 0.029 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 1.240 ppm Count: 94 Average Difference: -0.088 +/- 1.243 ppm DATA CS_STAT_INFO CA RMS: 1.763 ppm Count: 94 Average Difference: 0.050 +/- 1.771 ppm DATA CS_STAT_INFO CB RMS: 4.745 ppm Count: 85 Average Difference: -1.858 +/- 4.392 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 83 Average Difference: -0.098 +/- 0.469 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.409 4.409 4.644 -0.235 RESID 2 (P): C 176.726 176.726 177.114 -0.388 RESID 2 (P): CA 63.021 63.021 62.400 0.621 RESID 2 (P): CB 32.135 32.135 32.359 -0.224 RESID 3 (V): N 120.494 120.494 117.982 2.512 RESID 3 (V): HA 3.994 3.994 4.076 -0.082 RESID 3 (V): C 175.979 175.979 175.171 0.808 RESID 3 (V): CA 62.467 62.467 61.877 0.590 RESID 3 (V): CB 32.545 32.545 30.524 2.021 RESID 3 (V): H 8.140 8.140 8.224 -0.084 RESID 4 (K): N 126.411 126.411 122.701 3.710 RESID 4 (K): HA 4.584 4.584 4.047 0.537 RESID 4 (K): C 174.350 174.350 174.769 -0.419 RESID 4 (K): CA 54.055 54.055 56.825 -2.770 RESID 4 (K): CB 32.579 32.579 32.344 0.235 RESID 4 (K): H 8.276 8.276 8.223 0.053 RESID 5 (P): HA 4.425 4.425 4.535 -0.110 RESID 5 (P): C 176.929 176.929 175.208 1.721 RESID 5 (P): CA 63.195 63.195 63.612 -0.417 RESID 5 (P): CB 32.088 32.088 30.935 1.153 RESID 6 (S): N 115.564 115.564 113.470 2.094 RESID 6 (S): HA 4.379 4.379 4.209 0.170 RESID 6 (S): C 174.458 174.458 173.950 0.508 RESID 6 (S): CA 58.418 58.418 58.709 -0.291 RESID 6 (S): CB 63.981 63.981 64.885 -0.904 RESID 6 (S): H 8.283 8.283 7.942 0.341 RESID 7 (R): N 122.599 122.599 125.570 -2.971 RESID 7 (R): HA 4.424 4.424 3.916 0.508 RESID 7 (R): C 176.216 176.216 176.394 -0.178 RESID 7 (R): CA 56.083 56.083 57.207 -1.124 RESID 7 (R): CB 31.142 31.142 28.886 2.256 RESID 7 (R): H 8.321 8.321 8.206 0.115 RESID 8 (G): N 110.092 110.092 114.023 -3.931 RESID 8 (G): C 171.536 171.536 172.213 -0.677 RESID 8 (G): CA 44.474 44.474 45.535 -1.061 RESID 8 (G): H 8.248 8.248 8.434 -0.186 RESID 9 (P): HA 4.425 4.425 4.535 -0.110 RESID 9 (P): C 176.675 176.675 175.773 0.902 RESID 9 (P): CA 63.200 63.200 62.613 0.587 RESID 9 (P): CB 32.242 32.242 30.814 1.429 RESID 10 (L): N 120.335 120.335 127.015 -6.680 RESID 10 (L): HA 4.515 4.515 4.413 0.102 RESID 10 (L): C 176.413 176.413 176.633 -0.220 RESID 10 (L): CA 54.400 54.400 55.010 -0.610 RESID 10 (L): CB 43.946 43.946 41.370 2.576 RESID 10 (L): H 8.018 8.018 7.910 0.108 RESID 11 (V): N 120.543 120.543 125.483 -4.940 RESID 11 (V): HA 4.455 4.455 4.513 -0.058 RESID 11 (V): C 174.141 174.141 176.168 -2.027 RESID 11 (V): CA 60.268 60.268 61.098 -0.830 RESID 11 (V): CB 35.006 35.006 33.211 1.795 RESID 11 (V): H 9.111 9.111 7.719 1.392 RESID 12 (T): N 120.707 120.707 124.342 -3.635 RESID 12 (T): HA 4.883 4.883 4.943 -0.060 RESID 12 (T): C 173.103 173.103 174.009 -0.906 RESID 12 (T): CA 62.760 62.760 63.884 -1.124 RESID 12 (T): CB 69.037 69.037 69.531 -0.494 RESID 12 (T): H 8.886 8.886 8.825 0.061 RESID 13 (C): N 124.651 124.651 124.521 0.130 RESID 13 (C): HA 4.882 4.882 4.953 -0.071 RESID 13 (C): C 174.463 174.463 174.631 -0.168 RESID 13 (C): CA 52.122 52.122 58.100 -5.978 RESID 13 (C): CB 42.407 42.407 31.287 11.120 RESID 13 (C): H 9.165 9.165 9.309 -0.144 RESID 14 (T): N 121.496 121.496 118.176 3.320 RESID 14 (T): HA 4.001 4.001 4.161 -0.160 RESID 14 (T): C 172.453 172.453 173.961 -1.508 RESID 14 (T): CA 66.024 66.024 65.243 0.781 RESID 14 (T): CB 69.319 69.319 69.206 0.113 RESID 14 (T): H 8.931 8.931 8.484 0.447 RESID 15 (C): N 129.296 129.296 126.791 2.505 RESID 15 (C): HA 5.034 5.034 5.716 -0.682 RESID 15 (C): C 174.111 174.111 173.090 1.021 RESID 15 (C): CA 57.007 57.007 55.807 1.200 RESID 15 (C): CB 37.153 37.153 30.693 6.460 RESID 15 (C): H 8.227 8.227 8.763 -0.536 RESID 16 (E): N 127.625 127.625 126.773 0.852 RESID 16 (E): HA 4.513 4.513 4.697 -0.184 RESID 16 (E): C 173.185 173.185 175.670 -2.485 RESID 16 (E): CA 56.082 56.082 55.794 0.288 RESID 16 (E): CB 32.050 32.050 31.374 0.676 RESID 16 (E): H 9.106 9.106 8.589 0.517 RESID 17 (S): N 123.384 123.384 118.440 4.944 RESID 17 (S): HA 4.503 4.503 4.120 0.383 RESID 17 (S): C 172.946 172.946 172.277 0.669 RESID 17 (S): CA 57.341 57.341 59.583 -2.242 RESID 17 (S): CB 63.379 63.379 62.173 1.206 RESID 17 (S): H 7.770 7.770 8.893 -1.123 RESID 18 (P): HA 4.352 4.352 4.270 0.082 RESID 18 (P): C 176.600 176.600 176.102 0.498 RESID 18 (P): CA 64.427 64.427 63.491 0.936 RESID 18 (P): CB 32.007 32.007 32.417 -0.410 RESID 19 (H): N 113.110 113.110 114.282 -1.172 RESID 19 (H): HA 4.678 4.678 4.730 -0.052 RESID 19 (H): C 175.396 175.396 174.657 0.739 RESID 19 (H): CA 55.029 55.029 55.228 -0.200 RESID 19 (H): CB 29.408 29.408 30.799 -1.391 RESID 19 (H): H 7.898 7.898 8.059 -0.161 RESID 20 (C): N 119.283 119.283 117.708 1.575 RESID 20 (C): HA 4.364 4.364 4.701 -0.337 RESID 20 (C): C 174.956 174.956 173.555 1.401 RESID 20 (C): CA 57.764 57.764 56.855 0.909 RESID 20 (C): CB 42.002 42.002 30.805 11.197 RESID 20 (C): H 7.305 7.305 7.632 -0.327 RESID 21 (K): N 124.199 124.199 120.807 3.392 RESID 21 (K): HA 4.403 4.403 4.180 0.223 RESID 21 (K): C 175.650 175.650 176.854 -1.204 RESID 21 (K): CA 56.112 56.112 57.317 -1.205 RESID 21 (K): CB 32.166 32.166 32.020 0.146 RESID 21 (K): H 8.851 8.851 8.772 0.079 RESID 22 (G): N 108.943 108.943 105.805 3.138 RESID 22 (G): C 171.467 171.467 172.574 -1.107 RESID 22 (G): CA 44.437 44.437 46.120 -1.683 RESID 22 (G): H 7.768 7.768 8.156 -0.388 RESID 23 (P): HA 4.814 4.814 4.528 0.286 RESID 23 (P): C 177.578 177.578 175.484 2.094 RESID 23 (P): CA 64.210 64.210 64.760 -0.550 RESID 23 (P): CB 32.385 32.385 32.153 0.232 RESID 24 (T): N 108.931 108.931 108.310 0.621 RESID 24 (T): HA 5.358 5.358 4.971 0.387 RESID 24 (T): C 173.043 173.043 173.857 -0.814 RESID 24 (T): CA 59.041 59.041 60.383 -1.343 RESID 24 (T): CB 73.255 73.255 71.908 1.347 RESID 24 (T): H 7.599 7.599 7.922 -0.323 RESID 25 (C): N 115.152 115.152 119.040 -3.888 RESID 25 (C): HA 4.866 4.866 4.939 -0.073 RESID 25 (C): C 171.952 171.952 173.034 -1.082 RESID 25 (C): CA 53.487 53.487 56.991 -3.504 RESID 25 (C): CB 46.385 46.385 31.057 15.328 RESID 25 (C): H 8.872 8.872 8.665 0.207 RESID 26 (R): N 119.551 119.551 122.764 -3.213 RESID 26 (R): HA 5.577 5.577 5.251 0.326 RESID 26 (R): C 176.621 176.621 175.070 1.551 RESID 26 (R): CA 54.125 54.125 55.045 -0.921 RESID 26 (R): CB 32.588 32.588 31.121 1.467 RESID 26 (R): H 8.481 8.481 8.388 0.093 RESID 27 (G): N 111.192 111.192 112.299 -1.107 RESID 27 (G): C 170.250 170.250 172.854 -2.604 RESID 27 (G): CA 45.133 45.133 45.625 -0.492 RESID 27 (G): H 8.866 8.866 8.956 -0.090 RESID 28 (A): N 123.763 123.763 122.013 1.750 RESID 28 (A): HA 4.413 4.413 4.887 -0.474 RESID 28 (A): C 177.525 177.525 175.804 1.721 RESID 28 (A): CA 54.717 54.717 51.643 3.074 RESID 28 (A): CB 19.214 19.214 20.839 -1.625 RESID 28 (A): H 7.732 7.732 8.407 -0.675 RESID 29 (W): N 112.576 112.576 114.205 -1.629 RESID 29 (W): HA 4.640 4.640 4.695 -0.055 RESID 29 (W): C 172.901 172.901 173.330 -0.429 RESID 29 (W): CA 57.762 57.762 53.648 4.114 RESID 29 (W): CB 29.606 29.606 29.328 0.278 RESID 29 (W): H 7.830 7.830 7.141 0.689 RESID 30 (C): N 116.421 116.421 120.794 -4.373 RESID 30 (C): HA 5.894 5.894 5.634 0.260 RESID 30 (C): C 176.719 176.719 174.979 1.740 RESID 30 (C): CA 51.697 51.697 58.470 -6.773 RESID 30 (C): CB 38.255 38.255 27.488 10.767 RESID 30 (C): H 9.319 9.319 8.635 0.684 RESID 31 (T): N 110.073 110.073 117.485 -7.412 RESID 31 (T): HA 5.917 5.917 5.608 0.309 RESID 31 (T): C 177.249 177.249 174.157 3.092 RESID 31 (T): CA 59.845 59.845 60.227 -0.382 RESID 31 (T): CB 72.586 72.586 70.531 2.055 RESID 31 (T): H 8.936 8.936 9.462 -0.526 RESID 32 (V): N 122.685 122.685 121.283 1.402 RESID 32 (V): HA 4.762 4.762 5.104 -0.342 RESID 32 (V): C 173.813 173.813 174.191 -0.378 RESID 32 (V): CA 63.719 63.719 59.594 4.125 RESID 32 (V): CB 34.872 34.872 34.922 -0.050 RESID 32 (V): H 8.841 8.841 9.246 -0.405 RESID 33 (V): N 124.915 124.915 119.233 5.682 RESID 33 (V): HA 4.787 4.787 4.382 0.405 RESID 33 (V): C 174.014 174.014 174.175 -0.161 RESID 33 (V): CA 60.462 60.462 60.616 -0.154 RESID 33 (V): CB 35.688 35.688 34.033 1.655 RESID 33 (V): H 9.047 9.047 7.928 1.119 RESID 34 (L): N 127.771 127.771 129.407 -1.636 RESID 34 (L): HA 4.889 4.889 4.927 -0.038 RESID 34 (L): C 175.433 175.433 175.643 -0.210 RESID 34 (L): CA 54.015 54.015 53.739 0.276 RESID 34 (L): CB 44.427 44.427 42.950 1.477 RESID 34 (L): H 8.450 8.450 8.397 0.053 RESID 35 (V): N 125.904 125.904 127.990 -2.086 RESID 35 (V): HA 4.376 4.376 3.931 0.445 RESID 35 (V): C 175.098 175.098 175.843 -0.745 RESID 35 (V): CA 61.301 61.301 61.490 -0.189 RESID 35 (V): CB 34.190 34.190 30.457 3.733 RESID 35 (V): H 8.868 8.868 8.623 0.245 RESID 36 (R): N 127.282 127.282 129.087 -1.805 RESID 36 (R): HA 4.516 4.516 4.201 0.315 RESID 36 (R): C 175.068 175.068 175.999 -0.931 RESID 36 (R): CA 55.524 55.524 55.417 0.107 RESID 36 (R): CB 31.603 31.603 31.710 -0.107 RESID 36 (R): H 8.665 8.665 7.701 0.964 RESID 37 (E): N 124.628 124.628 121.860 2.768 RESID 37 (E): HA 4.398 4.398 4.758 -0.360 RESID 37 (E): C 175.762 175.762 176.058 -0.296 RESID 37 (E): CA 55.477 55.477 55.772 -0.295 RESID 37 (E): CB 31.724 31.724 27.232 4.492 RESID 37 (E): H 8.458 8.458 8.806 -0.348 RESID 38 (E): N 123.236 123.236 125.403 -2.167 RESID 38 (E): HA 4.028 4.028 4.423 -0.395 RESID 38 (E): C 177.354 177.354 176.446 0.908 RESID 38 (E): CA 57.924 57.924 55.535 2.389 RESID 38 (E): CB 29.270 29.270 28.195 1.075 RESID 38 (E): H 8.628 8.628 8.480 0.148 RESID 39 (G): N 111.764 111.764 111.488 0.276 RESID 39 (G): C 173.954 173.954 173.962 -0.008 RESID 39 (G): CA 45.592 45.592 45.069 0.523 RESID 39 (G): H 8.670 8.670 8.551 0.119 RESID 40 (R): N 118.313 118.313 119.559 -1.246 RESID 40 (R): HA 4.589 4.589 4.573 0.016 RESID 40 (R): C 175.874 175.874 174.595 1.279 RESID 40 (R): CA 54.585 54.585 54.062 0.523 RESID 40 (R): CB 32.502 32.502 32.006 0.496 RESID 40 (R): H 7.905 7.905 8.089 -0.184 RESID 41 (H): N 120.013 120.013 123.425 -3.412 RESID 41 (H): HA 4.855 4.855 4.543 0.312 RESID 41 (H): C 173.290 173.290 174.149 -0.859 RESID 41 (H): CA 54.206 54.206 54.589 -0.383 RESID 41 (H): CB 28.189 28.189 29.304 -1.115 RESID 41 (H): H 8.512 8.512 8.812 -0.300 RESID 42 (P): HA 4.640 4.640 4.402 0.238 RESID 42 (P): C 175.777 175.777 175.858 -0.081 RESID 42 (P): CA 63.520 63.520 63.342 0.178 RESID 42 (P): CB 32.493 32.493 32.173 0.320 RESID 43 (Q): N 120.474 120.474 123.716 -3.242 RESID 43 (Q): HA 4.597 4.597 4.439 0.158 RESID 43 (Q): C 173.963 173.963 174.605 -0.642 RESID 43 (Q): CA 54.484 54.484 54.351 0.133 RESID 43 (Q): CB 32.563 32.563 32.467 0.096 RESID 43 (Q): H 8.524 8.524 8.007 0.517 RESID 44 (E): N 122.323 122.323 125.573 -3.250 RESID 44 (E): HA 5.087 5.087 4.326 0.761 RESID 44 (E): C 175.650 175.650 175.645 0.005 RESID 44 (E): CA 55.435 55.435 56.054 -0.619 RESID 44 (E): CB 31.538 31.538 29.572 1.966 RESID 44 (E): H 8.751 8.751 8.784 -0.033 RESID 45 (H): N 122.818 122.818 125.029 -2.211 RESID 45 (H): HA 5.389 5.389 5.373 0.016 RESID 45 (H): C 174.918 174.918 174.561 0.357 RESID 45 (H): CA 53.158 53.158 54.192 -1.034 RESID 45 (H): CB 33.390 33.390 30.076 3.314 RESID 45 (H): H 9.202 9.202 8.838 0.364 RESID 46 (R): N 122.260 122.260 122.903 -0.643 RESID 46 (R): HA 5.217 5.217 5.185 0.032 RESID 46 (R): C 176.255 176.255 174.911 1.344 RESID 46 (R): CA 54.844 54.844 54.303 0.541 RESID 46 (R): CB 32.393 32.393 33.456 -1.063 RESID 46 (R): H 8.847 8.847 8.122 0.725 RESID 47 (G): N 114.135 114.135 109.070 5.065 RESID 47 (G): C 171.175 171.175 172.206 -1.031 RESID 47 (G): CA 47.672 47.672 45.879 1.793 RESID 47 (G): H 8.210 8.210 8.781 -0.571 RESID 48 (C): N 118.698 118.698 120.902 -2.204 RESID 48 (C): HA 5.192 5.192 5.639 -0.447 RESID 48 (C): C 173.522 173.522 175.610 -2.088 RESID 48 (C): CA 58.600 58.600 56.469 2.131 RESID 48 (C): CB 44.933 44.933 28.248 16.685 RESID 48 (C): H 8.322 8.322 8.083 0.239 RESID 49 (G): N 112.213 112.213 112.035 0.178 RESID 49 (G): C 170.413 170.413 173.915 -3.502 RESID 49 (G): CA 43.104 43.104 45.922 -2.817 RESID 49 (G): H 8.679 8.679 9.284 -0.605 RESID 50 (N): N 115.420 115.420 117.867 -2.447 RESID 50 (N): HA 4.028 4.028 3.855 0.173 RESID 50 (N): C 173.574 173.574 176.228 -2.654 RESID 50 (N): CA 54.381 54.381 55.132 -0.751 RESID 50 (N): CB 42.721 42.721 36.151 6.570 RESID 50 (N): H 8.103 8.103 7.986 0.117 RESID 51 (L): HA 4.655 4.655 4.117 0.538 RESID 51 (L): C 176.323 176.323 177.965 -1.642 RESID 51 (L): CA 54.399 54.399 56.231 -1.832 RESID 51 (L): CB 45.606 45.606 41.832 3.774 RESID 52 (H): N 115.835 115.835 118.434 -2.599 RESID 52 (H): HA 4.987 4.987 4.757 0.230 RESID 52 (H): C 176.442 176.442 175.600 0.842 RESID 52 (H): CA 55.983 55.983 55.707 0.276 RESID 52 (H): CB 26.270 26.270 28.350 -2.080 RESID 52 (H): H 8.904 8.904 8.216 0.688 RESID 53 (R): N 124.169 124.169 124.608 -0.439 RESID 53 (R): HA 3.320 3.320 4.372 -1.052 RESID 53 (R): C 177.862 177.862 177.919 -0.057 RESID 53 (R): CA 57.358 57.358 58.372 -1.014 RESID 53 (R): CB 29.654 29.654 29.809 -0.155 RESID 53 (R): H 8.876 8.876 7.907 0.969 RESID 54 (E): N 118.465 118.465 120.708 -2.243 RESID 54 (E): HA 4.033 4.033 4.080 -0.047 RESID 54 (E): C 177.704 177.704 178.069 -0.365 RESID 54 (E): CA 58.743 58.743 59.388 -0.645 RESID 54 (E): CB 26.944 26.944 29.069 -2.125 RESID 54 (E): H 9.759 9.759 8.562 1.197 RESID 55 (L): N 120.238 120.238 118.457 1.781 RESID 55 (L): HA 4.056 4.056 4.548 -0.492 RESID 55 (L): C 177.601 177.601 176.640 0.961 RESID 55 (L): CA 55.882 55.882 55.467 0.415 RESID 55 (L): CB 41.225 41.225 41.674 -0.449 RESID 55 (L): H 7.351 7.351 7.752 -0.401 RESID 56 (C): N 115.234 115.234 115.744 -0.510 RESID 56 (C): HA 4.261 4.261 4.502 -0.241 RESID 56 (C): C 175.060 175.060 173.668 1.392 RESID 56 (C): CA 55.883 55.883 58.053 -2.171 RESID 56 (C): CB 38.516 38.516 26.867 11.649 RESID 56 (C): H 7.640 7.640 7.663 -0.023 RESID 57 (R): N 119.272 119.272 118.034 1.238 RESID 57 (R): HA 4.484 4.484 4.291 0.193 RESID 57 (R): C 176.114 176.114 174.072 2.042 RESID 57 (R): CA 55.323 55.323 55.418 -0.095 RESID 57 (R): CB 31.650 31.650 30.908 0.742 RESID 57 (R): H 7.626 7.626 7.191 0.435 RESID 58 (G): N 108.813 108.813 109.939 -1.126 RESID 58 (G): C 173.663 173.663 174.387 -0.724 RESID 58 (G): CA 45.357 45.357 45.103 0.254 RESID 58 (G): H 8.139 8.139 8.381 -0.242 RESID 59 (R): N 121.042 121.042 120.213 0.829 RESID 59 (R): HA 4.756 4.756 4.846 -0.090 RESID 59 (R): C 174.784 174.784 174.230 0.554 RESID 59 (R): CA 53.834 53.834 53.093 0.741 RESID 59 (R): CB 30.716 30.716 31.108 -0.392 RESID 59 (R): H 8.216 8.216 7.937 0.279 RESID 60 (P): HA 4.474 4.474 4.427 0.047 RESID 60 (P): C 176.726 176.726 175.849 0.877 RESID 60 (P): CA 63.849 63.849 62.722 1.127 RESID 60 (P): CB 31.909 31.909 30.342 1.567 RESID 61 (T): N 110.945 110.945 112.357 -1.412 RESID 61 (T): HA 4.426 4.426 3.908 0.518 RESID 61 (T): C 174.238 174.238 173.536 0.702 RESID 61 (T): CA 61.219 61.219 63.011 -1.792 RESID 61 (T): CB 70.449 70.449 68.771 1.678 RESID 61 (T): H 7.940 7.940 8.049 -0.109 RESID 62 (E): N 119.936 119.936 121.621 -1.685 RESID 62 (E): HA 4.170 4.170 4.426 -0.256 RESID 62 (E): C 175.889 175.889 175.017 0.872 RESID 62 (E): CA 57.090 57.090 58.170 -1.080 RESID 62 (E): CB 30.109 30.109 31.388 -1.279 RESID 62 (E): H 8.342 8.342 8.812 -0.470 RESID 63 (F): N 117.934 117.934 115.484 2.450 RESID 63 (F): HA 4.599 4.599 4.729 -0.130 RESID 63 (F): C 175.367 175.367 172.613 2.754 RESID 63 (F): CA 58.150 58.150 57.556 0.594 RESID 63 (F): CB 39.511 39.511 40.314 -0.803 RESID 63 (F): H 8.137 8.137 7.737 0.400 RESID 64 (V): N 120.294 120.294 114.816 5.478 RESID 64 (V): HA 4.383 4.383 4.522 -0.139 RESID 64 (V): C 174.649 174.649 174.909 -0.260 RESID 64 (V): CA 62.287 62.287 59.790 2.497 RESID 64 (V): CB 33.405 33.405 34.463 -1.058 RESID 64 (V): H 7.792 7.792 7.407 0.385 RESID 65 (N): N 121.166 121.166 122.217 -1.051 RESID 65 (N): HA 4.897 4.897 4.961 -0.064 RESID 65 (N): C 173.716 173.716 174.086 -0.370 RESID 65 (N): CA 52.908 52.908 51.837 1.071 RESID 65 (N): CB 40.357 40.357 38.620 1.737 RESID 65 (N): H 8.455 8.455 8.524 -0.069 RESID 66 (H): N 121.303 121.303 120.403 0.900 RESID 66 (H): HA 5.051 5.051 4.615 0.436 RESID 66 (H): C 172.730 172.730 174.517 -1.787 RESID 66 (H): CA 55.764 55.764 57.507 -1.743 RESID 66 (H): CB 31.856 31.856 28.244 3.611 RESID 66 (H): H 8.128 8.128 7.882 0.246 RESID 67 (Y): N 125.626 125.626 126.716 -1.090 RESID 67 (Y): HA 4.937 4.937 4.782 0.155 RESID 67 (Y): C 174.178 174.178 173.601 0.577 RESID 67 (Y): CA 57.181 57.181 57.417 -0.236 RESID 67 (Y): CB 42.147 42.147 41.451 0.696 RESID 67 (Y): H 9.065 9.065 8.989 0.076 RESID 68 (C): N 123.801 123.801 124.169 -0.368 RESID 68 (C): HA 5.799 5.799 5.381 0.418 RESID 68 (C): C 171.347 171.347 173.656 -2.309 RESID 68 (C): CA 51.895 51.895 56.089 -4.194 RESID 68 (C): CB 45.198 45.198 27.992 17.206 RESID 68 (C): H 7.902 7.902 7.807 0.095 RESID 69 (C): N 115.715 115.715 120.988 -5.273 RESID 69 (C): HA 4.782 4.782 4.576 0.206 RESID 69 (C): C 173.552 173.552 172.904 0.648 RESID 69 (C): CA 54.996 54.996 57.693 -2.697 RESID 69 (C): CB 44.900 44.900 31.172 13.728 RESID 69 (C): H 8.843 8.843 8.952 -0.109 RESID 70 (D): N 120.487 120.487 121.816 -1.329 RESID 70 (D): HA 5.164 5.164 5.007 0.157 RESID 70 (D): C 174.507 174.507 174.022 0.485 RESID 70 (D): CA 54.827 54.827 54.425 0.402 RESID 70 (D): CB 42.481 42.481 40.896 1.585 RESID 70 (D): H 8.531 8.531 8.786 -0.255 RESID 71 (S): N 113.179 113.179 115.620 -2.441 RESID 71 (S): HA 4.896 4.896 4.449 0.447 RESID 71 (S): C 173.387 173.387 172.946 0.441 RESID 71 (S): CA 57.709 57.709 57.352 0.357 RESID 71 (S): CB 66.587 66.587 65.456 1.131 RESID 71 (S): H 7.641 7.641 7.754 -0.113 RESID 72 (H): N 119.348 119.348 120.952 -1.604 RESID 72 (H): HA 4.538 4.538 4.584 -0.046 RESID 72 (H): C 176.173 176.173 176.251 -0.078 RESID 72 (H): CA 58.734 58.734 57.205 1.529 RESID 72 (H): CB 31.776 31.776 29.984 1.792 RESID 72 (H): H 8.308 8.308 8.519 -0.211 RESID 73 (L): N 123.124 123.124 119.511 3.613 RESID 73 (L): HA 3.768 3.768 3.971 -0.203 RESID 73 (L): C 178.572 178.572 176.395 2.177 RESID 73 (L): CA 56.602 56.602 55.489 1.113 RESID 73 (L): CB 40.002 40.002 38.848 1.154 RESID 73 (L): H 9.769 9.769 8.981 0.788 RESID 74 (C): N 116.789 116.789 117.929 -1.140 RESID 74 (C): HA 4.422 4.422 4.529 -0.107 RESID 74 (C): C 174.644 174.644 176.376 -1.732 RESID 74 (C): CA 58.560 58.560 59.467 -0.907 RESID 74 (C): CB 44.268 44.268 28.473 15.796 RESID 74 (C): H 8.488 8.488 8.113 0.375 RESID 75 (N): N 118.193 118.193 120.240 -2.047 RESID 75 (N): HA 4.418 4.418 4.663 -0.245 RESID 75 (N): C 175.216 175.216 176.756 -1.540 RESID 75 (N): CA 52.578 52.578 55.329 -2.751 RESID 75 (N): CB 37.613 37.613 37.327 0.286 RESID 75 (N): H 8.432 8.432 8.096 0.336 RESID 76 (H): N 120.329 120.329 120.820 -0.491 RESID 76 (H): HA 4.167 4.167 4.427 -0.260 RESID 76 (H): C 174.631 174.631 174.802 -0.171 RESID 76 (H): CA 59.328 59.328 58.858 0.469 RESID 76 (H): CB 29.708 29.708 29.915 -0.207 RESID 76 (H): H 7.768 7.768 8.447 -0.679 RESID 77 (N): N 115.167 115.167 114.475 0.692 RESID 77 (N): HA 4.558 4.558 4.645 -0.087 RESID 77 (N): C 174.522 174.522 173.961 0.561 RESID 77 (N): CA 52.864 52.864 52.254 0.610 RESID 77 (N): CB 38.719 38.719 38.828 -0.109 RESID 77 (N): H 8.457 8.457 7.683 0.774 RESID 78 (V): N 119.202 119.202 120.526 -1.324 RESID 78 (V): HA 3.843 3.843 3.928 -0.085 RESID 78 (V): C 174.709 174.709 174.043 0.666 RESID 78 (V): CA 62.643 62.643 63.336 -0.693 RESID 78 (V): CB 33.309 33.309 32.937 0.372 RESID 78 (V): H 6.691 6.691 7.082 -0.391 RESID 79 (S): HA 4.846 4.846 4.587 0.259 RESID 79 (S): C 174.082 174.082 173.857 0.225 RESID 79 (S): CA 56.222 56.222 57.615 -1.393 RESID 79 (S): CB 64.855 64.855 62.790 2.065 RESID 80 (L): N 126.815 126.815 118.040 8.775 RESID 80 (L): HA 4.360 4.360 4.482 -0.122 RESID 80 (L): C 176.897 176.897 176.785 0.112 RESID 80 (L): CA 54.300 54.300 54.558 -0.258 RESID 80 (L): CB 42.671 42.671 42.711 -0.040 RESID 80 (L): H 9.623 9.623 7.776 1.847 RESID 81 (V): N 117.921 117.921 120.397 -2.476 RESID 81 (V): HA 3.944 3.944 3.846 0.098 RESID 81 (V): C 175.889 175.889 175.359 0.530 RESID 81 (V): CA 62.536 62.536 62.220 0.316 RESID 81 (V): CB 32.869 32.869 30.485 2.384 RESID 81 (V): H 7.824 7.824 7.447 0.377 RESID 82 (L): N 124.533 124.533 129.616 -5.083 RESID 82 (L): HA 4.291 4.291 4.184 0.107 RESID 82 (L): C 177.197 177.197 175.423 1.774 RESID 82 (L): CA 55.131 55.131 55.035 0.096 RESID 82 (L): CB 42.291 42.291 40.325 1.966 RESID 82 (L): H 8.059 8.059 8.224 -0.165 RESID 83 (E): N 120.926 120.926 124.261 -3.335 RESID 83 (E): HA 4.182 4.182 4.416 -0.234 RESID 83 (E): C 175.897 175.897 174.540 1.357 RESID 83 (E): CA 56.515 56.515 55.156 1.359 RESID 83 (E): CB 30.167 30.167 33.899 -3.732 RESID 83 (E): H 8.047 8.047 7.751 0.296 RESID 84 (A): N 124.350 124.350 124.508 -0.158 RESID 84 (A): HA 4.304 4.304 4.558 -0.254 RESID 84 (A): C 177.704 177.704 176.917 0.787 RESID 84 (A): CA 52.535 52.535 51.758 0.777 RESID 84 (A): CB 19.334 19.334 19.437 -0.103 RESID 84 (A): H 8.162 8.162 8.462 -0.300 RESID 85 (T): N 112.934 112.934 116.493 -3.559 RESID 85 (T): HA 4.264 4.264 3.964 0.300 RESID 85 (T): C 174.231 174.231 173.003 1.228 RESID 85 (T): CA 61.831 61.831 63.283 -1.452 RESID 85 (T): CB 69.955 69.955 67.806 2.149 RESID 85 (T): H 7.981 7.981 8.558 -0.577 RESID 86 (Q): N 123.516 123.516 123.221 0.295 RESID 86 (Q): HA 4.610 4.610 4.642 -0.032 RESID 86 (Q): C 173.352 173.352 173.124 0.228 RESID 86 (Q): CA 53.606 53.606 52.998 0.608 RESID 86 (Q): CB 29.094 29.094 29.391 -0.297 RESID 86 (Q): H 8.217 8.217 8.037 0.180 RESID 88 (P): HA 4.413 4.413 4.735 -0.322 RESID 88 (P): C 176.930 176.930 175.980 0.950 RESID 88 (P): CA 63.105 63.105 61.981 1.124 RESID 88 (P): CB 32.160 32.160 32.790 -0.630 RESID 89 (S): N 116.298 116.298 119.958 -3.660 RESID 89 (S): HA 4.419 4.419 4.398 0.021 RESID 89 (S): C 174.469 174.469 175.571 -1.102 RESID 89 (S): CA 58.378 58.378 59.560 -1.182 RESID 89 (S): CB 63.995 63.995 64.069 -0.074 RESID 89 (S): H 8.358 8.358 8.657 -0.299 RESID 90 (E): N 122.340 122.340 121.675 0.665 RESID 90 (E): HA 4.647 4.647 4.284 0.363 RESID 90 (E): C 175.971 175.971 175.832 0.139 RESID 90 (E): CA 56.350 56.350 57.367 -1.017 RESID 90 (E): CB 30.349 30.349 30.311 0.038 RESID 90 (E): H 8.338 8.338 7.504 0.834 RESID 91 (Q): N 122.043 122.043 117.966 4.077 RESID 91 (Q): HA 4.603 4.603 4.571 0.033 RESID 91 (Q): C 173.879 173.879 174.275 -0.396 RESID 91 (Q): CA 53.624 53.624 52.624 1.000 RESID 91 (Q): CB 29.090 29.090 30.249 -1.159 RESID 91 (Q): H 8.317 8.317 8.120 0.197 RESID 92 (P): HA 4.417 4.417 4.456 -0.039 RESID 92 (P): C 177.488 177.488 176.241 1.247 RESID 92 (P): CA 63.383 63.383 62.738 0.645 RESID 92 (P): CB 32.153 32.153 32.068 0.085 RESID 93 (G): N 109.201 109.201 109.482 -0.281 RESID 93 (G): C 174.619 174.619 173.694 0.925 RESID 93 (G): CA 45.343 45.343 44.589 0.754 RESID 93 (G): H 8.480 8.480 7.754 0.726 RESID 94 (T): N 112.828 112.828 121.389 -8.561 RESID 94 (T): HA 4.356 4.356 4.246 0.110 RESID 94 (T): C 174.510 174.510 174.332 0.178 RESID 94 (T): CA 61.816 61.816 62.737 -0.921 RESID 94 (T): CB 69.913 69.913 69.088 0.825 RESID 94 (T): H 8.044 8.044 8.341 -0.297 RESID 95 (D): N 122.173 122.173 127.380 -5.207 RESID 95 (D): HA 4.606 4.606 4.537 0.069 RESID 95 (D): C 176.584 176.584 177.104 -0.520 RESID 95 (D): CA 54.631 54.631 54.528 0.103 RESID 95 (D): CB 41.067 41.067 41.590 -0.523 RESID 95 (D): H 8.413 8.413 8.514 -0.101 RESID 96 (G): N 109.220 109.220 109.582 -0.362 RESID 96 (G): C 173.454 173.454 174.407 -0.953 RESID 96 (G): CA 45.665 45.665 45.167 0.498 RESID 96 (G): H 8.290 8.290 8.042 0.248 N HA C CA CB H RESID 3 (V): 2.512 -0.082 0.808 0.590 2.021 -0.084 RESID 4 (K): 3.710 0.537 -0.419 -2.770 0.235 0.053 RESID 5 (P): ----- -0.110 1.721 -0.417 1.153 ----- RESID 6 (S): 2.094 0.170 0.508 -0.291 -0.904 0.341 RESID 7 (R): -2.971 0.508 -0.178 -1.124 2.256 0.115 RESID 8 (G): -3.931 ----- -0.677 -1.061 ----- -0.186 RESID 9 (P): ----- -0.110 0.902 0.587 1.429 ----- RESID 10 (L): -6.680 0.102 -0.220 -0.610 2.576 0.108 RESID 11 (V): -4.940 -0.058 -2.027 -0.830 1.795 1.392 RESID 12 (T): -3.635 -0.060 -0.906 -1.124 -0.494 0.061 RESID 13 (C): 0.130 -0.071 -0.168 -5.978 11.120 -0.144 RESID 14 (T): 3.320 -0.160 -1.508 0.781 0.113 0.447 RESID 15 (C): 2.505 -0.682 1.021 1.200 6.460 -0.536 RESID 16 (E): 0.852 -0.184 -2.485 0.288 0.676 0.517 RESID 17 (S): 4.944 0.383 0.669 -2.242 1.206 -1.123 RESID 18 (P): ----- 0.082 0.498 0.936 -0.410 ----- RESID 19 (H): -1.172 -0.052 0.739 -0.200 -1.391 -0.161 RESID 20 (C): 1.575 -0.337 1.401 0.909 11.197 -0.327 RESID 21 (K): 3.392 0.223 -1.204 -1.205 0.146 0.079 RESID 22 (G): 3.138 ----- -1.107 -1.683 ----- -0.388 RESID 23 (P): ----- 0.286 2.094 -0.550 0.232 ----- RESID 24 (T): 0.621 0.387 -0.814 -1.343 1.347 -0.323 RESID 25 (C): -3.888 -0.073 -1.082 -3.504 15.328 0.207 RESID 26 (R): -3.213 0.326 1.551 -0.921 1.467 0.093 RESID 27 (G): -1.107 ----- -2.604 -0.492 ----- -0.090 RESID 28 (A): 1.750 -0.474 1.721 3.074 -1.625 -0.675 RESID 29 (W): -1.629 -0.055 -0.429 4.114 0.278 0.689 RESID 30 (C): -4.373 0.260 1.740 -6.773 10.767 0.684 RESID 31 (T): -7.412 0.309 3.092 -0.382 2.055 -0.526 RESID 32 (V): 1.402 -0.342 -0.378 4.125 -0.050 -0.405 RESID 33 (V): 5.682 0.405 -0.161 -0.154 1.655 1.119 RESID 34 (L): -1.636 -0.038 -0.210 0.276 1.477 0.053 RESID 35 (V): -2.086 0.445 -0.745 -0.189 3.733 0.245 RESID 36 (R): -1.805 0.315 -0.931 0.107 -0.107 0.964 RESID 37 (E): 2.768 -0.360 -0.296 -0.295 4.492 -0.348 RESID 38 (E): -2.167 -0.395 0.908 2.389 1.075 0.148 RESID 39 (G): 0.276 ----- -0.008 0.523 ----- 0.119 RESID 40 (R): -1.246 0.016 1.279 0.523 0.496 -0.184 RESID 41 (H): -3.412 0.312 -0.859 -0.383 -1.115 -0.300 RESID 42 (P): ----- 0.238 -0.081 0.178 0.320 ----- RESID 43 (Q): -3.242 0.158 -0.642 0.133 0.096 0.517 RESID 44 (E): -3.250 0.761 0.005 -0.619 1.966 -0.033 RESID 45 (H): -2.211 0.016 0.357 -1.034 3.314 0.364 RESID 46 (R): -0.643 0.032 1.344 0.541 -1.063 0.725 RESID 47 (G): 5.065 ----- -1.031 1.793 ----- -0.571 RESID 48 (C): -2.204 -0.447 -2.088 2.131 16.685 0.239 RESID 49 (G): 0.178 ----- -3.502 -2.817 ----- -0.605 RESID 50 (N): -2.447 0.173 -2.654 -0.751 6.570 0.117 RESID 51 (L): ----- 0.538 -1.642 -1.832 3.774 ----- RESID 52 (H): -2.599 0.230 0.842 0.276 -2.080 0.688 RESID 53 (R): -0.439 -1.052 -0.057 -1.014 -0.155 0.969 RESID 54 (E): -2.243 -0.047 -0.365 -0.645 -2.125 1.197 RESID 55 (L): 1.781 -0.492 0.961 0.415 -0.449 -0.401 RESID 56 (C): -0.510 -0.241 1.392 -2.171 11.649 -0.023 RESID 57 (R): 1.238 0.193 2.042 -0.095 0.742 0.435 RESID 58 (G): -1.126 ----- -0.724 0.254 ----- -0.242 RESID 59 (R): 0.829 -0.090 0.554 0.741 -0.392 0.279 RESID 60 (P): ----- 0.047 0.877 1.127 1.567 ----- RESID 61 (T): -1.412 0.518 0.702 -1.792 1.678 -0.109 RESID 62 (E): -1.685 -0.256 0.872 -1.080 -1.279 -0.470 RESID 63 (F): 2.450 -0.130 2.754 0.594 -0.803 0.400 RESID 64 (V): 5.478 -0.139 -0.260 2.497 -1.058 0.385 RESID 65 (N): -1.051 -0.064 -0.370 1.071 1.737 -0.069 RESID 66 (H): 0.900 0.436 -1.787 -1.743 3.611 0.246 RESID 67 (Y): -1.090 0.155 0.577 -0.236 0.696 0.076 RESID 68 (C): -0.368 0.418 -2.309 -4.194 17.206 0.095 RESID 69 (C): -5.273 0.206 0.648 -2.697 13.728 -0.109 RESID 70 (D): -1.329 0.157 0.485 0.402 1.585 -0.255 RESID 71 (S): -2.441 0.447 0.441 0.357 1.131 -0.113 RESID 72 (H): -1.604 -0.046 -0.078 1.529 1.792 -0.211 RESID 73 (L): 3.613 -0.203 2.177 1.113 1.154 0.788 RESID 74 (C): -1.140 -0.107 -1.732 -0.907 15.796 0.375 RESID 75 (N): -2.047 -0.245 -1.540 -2.751 0.286 0.336 RESID 76 (H): -0.491 -0.260 -0.171 0.469 -0.207 -0.679 RESID 77 (N): 0.692 -0.087 0.561 0.610 -0.109 0.774 RESID 78 (V): -1.324 -0.085 0.666 -0.693 0.372 -0.391 RESID 79 (S): ----- 0.259 0.225 -1.393 2.065 ----- RESID 80 (L): 8.775 -0.122 0.112 -0.258 -0.040 1.847 RESID 81 (V): -2.476 0.098 0.530 0.316 2.384 0.377 RESID 82 (L): -5.083 0.107 1.774 0.096 1.966 -0.165 RESID 83 (E): -3.335 -0.234 1.357 1.359 -3.732 0.296 RESID 84 (A): -0.158 -0.254 0.787 0.777 -0.103 -0.300 RESID 85 (T): -3.559 0.300 1.228 -1.452 2.149 -0.577 RESID 86 (Q): 0.295 -0.032 0.228 0.608 -0.297 0.180 RESID 88 (P): ----- -0.322 0.950 1.124 -0.630 ----- RESID 89 (S): -3.660 0.021 -1.102 -1.182 -0.074 -0.299 RESID 90 (E): 0.665 0.363 0.139 -1.017 0.038 0.834 RESID 91 (Q): 4.077 0.033 -0.396 1.000 -1.159 0.197 RESID 92 (P): ----- -0.039 1.247 0.645 0.085 ----- RESID 93 (G): -0.281 ----- 0.925 0.754 ----- 0.726 RESID 94 (T): -8.561 0.110 0.178 -0.921 0.825 -0.297 RESID 95 (D): -5.207 0.069 -0.520 0.103 -0.523 -0.101 RESID 96 (G): -0.362 ----- -0.953 0.498 ----- 0.248 DATA CS_STAT_INFO N RMS: 3.152 ppm Count: 83 Average Difference: 0.668 +/- 3.099 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 103 Average Difference: 0.001 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 1.239 ppm Count: 94 Average Difference: -0.051 +/- 1.244 ppm DATA CS_STAT_INFO CA RMS: 1.698 ppm Count: 94 Average Difference: 0.247 +/- 1.689 ppm DATA CS_STAT_INFO CB RMS: 4.878 ppm Count: 85 Average Difference: -2.131 +/- 4.413 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 83 Average Difference: -0.112 +/- 0.511 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.409 4.409 4.556 -0.147 RESID 2 (P): C 176.726 176.726 176.755 -0.029 RESID 2 (P): CA 63.021 63.021 63.219 -0.198 RESID 2 (P): CB 32.135 32.135 31.298 0.837 RESID 3 (V): N 120.494 120.494 119.260 1.234 RESID 3 (V): HA 3.994 3.994 4.428 -0.434 RESID 3 (V): C 175.979 175.979 175.514 0.465 RESID 3 (V): CA 62.467 62.467 60.841 1.626 RESID 3 (V): CB 32.545 32.545 33.419 -0.875 RESID 3 (V): H 8.140 8.140 8.140 -0.000 RESID 4 (K): N 126.411 126.411 122.695 3.716 RESID 4 (K): HA 4.584 4.584 4.721 -0.137 RESID 4 (K): C 174.350 174.350 174.129 0.221 RESID 4 (K): CA 54.055 54.055 52.831 1.224 RESID 4 (K): CB 32.579 32.579 32.868 -0.290 RESID 4 (K): H 8.276 8.276 8.243 0.033 RESID 5 (P): HA 4.425 4.425 4.306 0.119 RESID 5 (P): C 176.929 176.929 177.477 -0.548 RESID 5 (P): CA 63.195 63.195 63.969 -0.774 RESID 5 (P): CB 32.088 32.088 31.283 0.805 RESID 6 (S): N 115.564 115.564 117.625 -2.061 RESID 6 (S): HA 4.379 4.379 3.901 0.478 RESID 6 (S): C 174.458 174.458 173.562 0.896 RESID 6 (S): CA 58.418 58.418 59.790 -1.372 RESID 6 (S): CB 63.981 63.981 62.725 1.256 RESID 6 (S): H 8.283 8.283 8.612 -0.329 RESID 7 (R): N 122.599 122.599 121.095 1.504 RESID 7 (R): HA 4.424 4.424 4.066 0.358 RESID 7 (R): C 176.216 176.216 175.057 1.159 RESID 7 (R): CA 56.083 56.083 56.475 -0.392 RESID 7 (R): CB 31.142 31.142 29.083 2.059 RESID 7 (R): H 8.321 8.321 7.952 0.369 RESID 8 (G): N 110.092 110.092 109.219 0.873 RESID 8 (G): C 171.536 171.536 171.624 -0.088 RESID 8 (G): CA 44.474 44.474 45.874 -1.401 RESID 8 (G): H 8.248 8.248 7.939 0.309 RESID 9 (P): HA 4.425 4.425 4.608 -0.183 RESID 9 (P): C 176.675 176.675 175.633 1.042 RESID 9 (P): CA 63.200 63.200 62.534 0.666 RESID 9 (P): CB 32.242 32.242 30.932 1.310 RESID 10 (L): N 120.335 120.335 125.877 -5.542 RESID 10 (L): HA 4.515 4.515 4.596 -0.081 RESID 10 (L): C 176.413 176.413 176.954 -0.541 RESID 10 (L): CA 54.400 54.400 54.629 -0.229 RESID 10 (L): CB 43.946 43.946 41.275 2.671 RESID 10 (L): H 8.018 8.018 7.909 0.109 RESID 11 (V): N 120.543 120.543 126.363 -5.820 RESID 11 (V): HA 4.455 4.455 4.300 0.155 RESID 11 (V): C 174.141 174.141 175.805 -1.664 RESID 11 (V): CA 60.268 60.268 61.390 -1.122 RESID 11 (V): CB 35.006 35.006 33.251 1.755 RESID 11 (V): H 9.111 9.111 8.334 0.777 RESID 12 (T): N 120.707 120.707 124.083 -3.376 RESID 12 (T): HA 4.883 4.883 5.189 -0.306 RESID 12 (T): C 173.103 173.103 173.747 -0.644 RESID 12 (T): CA 62.760 62.760 63.530 -0.770 RESID 12 (T): CB 69.037 69.037 69.885 -0.848 RESID 12 (T): H 8.886 8.886 8.613 0.273 RESID 13 (C): N 124.651 124.651 123.766 0.885 RESID 13 (C): HA 4.882 4.882 4.790 0.092 RESID 13 (C): C 174.463 174.463 173.369 1.094 RESID 13 (C): CA 52.122 52.122 58.798 -6.676 RESID 13 (C): CB 42.407 42.407 31.767 10.640 RESID 13 (C): H 9.165 9.165 8.168 0.997 RESID 14 (T): N 121.496 121.496 120.020 1.476 RESID 14 (T): HA 4.001 4.001 4.452 -0.451 RESID 14 (T): C 172.453 172.453 174.093 -1.640 RESID 14 (T): CA 66.024 66.024 63.828 2.196 RESID 14 (T): CB 69.319 69.319 67.689 1.630 RESID 14 (T): H 8.931 8.931 8.543 0.388 RESID 15 (C): N 129.296 129.296 128.169 1.127 RESID 15 (C): HA 5.034 5.034 5.272 -0.238 RESID 15 (C): C 174.111 174.111 173.741 0.370 RESID 15 (C): CA 57.007 57.007 57.344 -0.337 RESID 15 (C): CB 37.153 37.153 28.860 8.293 RESID 15 (C): H 8.227 8.227 8.899 -0.672 RESID 16 (E): N 127.625 127.625 128.567 -0.942 RESID 16 (E): HA 4.513 4.513 4.421 0.092 RESID 16 (E): C 173.185 173.185 175.226 -2.041 RESID 16 (E): CA 56.082 56.082 54.916 1.166 RESID 16 (E): CB 32.050 32.050 31.454 0.596 RESID 16 (E): H 9.106 9.106 9.019 0.087 RESID 17 (S): N 123.384 123.384 117.719 5.665 RESID 17 (S): HA 4.503 4.503 3.958 0.545 RESID 17 (S): C 172.946 172.946 172.085 0.861 RESID 17 (S): CA 57.341 57.341 59.828 -2.487 RESID 17 (S): CB 63.379 63.379 62.153 1.226 RESID 17 (S): H 7.770 7.770 8.671 -0.901 RESID 18 (P): HA 4.352 4.352 4.571 -0.219 RESID 18 (P): C 176.600 176.600 177.159 -0.559 RESID 18 (P): CA 64.427 64.427 64.003 0.424 RESID 18 (P): CB 32.007 32.007 31.961 0.046 RESID 19 (H): N 113.110 113.110 115.952 -2.842 RESID 19 (H): HA 4.678 4.678 4.758 -0.080 RESID 19 (H): C 175.396 175.396 174.481 0.915 RESID 19 (H): CA 55.029 55.029 55.732 -0.703 RESID 19 (H): CB 29.408 29.408 30.465 -1.056 RESID 19 (H): H 7.898 7.898 7.345 0.553 RESID 20 (C): N 119.283 119.283 118.563 0.720 RESID 20 (C): HA 4.364 4.364 4.638 -0.274 RESID 20 (C): C 174.956 174.956 175.229 -0.273 RESID 20 (C): CA 57.764 57.764 57.712 0.052 RESID 20 (C): CB 42.002 42.002 30.881 11.121 RESID 20 (C): H 7.305 7.305 7.624 -0.319 RESID 21 (K): N 124.199 124.199 122.443 1.756 RESID 21 (K): HA 4.403 4.403 4.361 0.042 RESID 21 (K): C 175.650 175.650 175.862 -0.212 RESID 21 (K): CA 56.112 56.112 55.985 0.127 RESID 21 (K): CB 32.166 32.166 31.039 1.127 RESID 21 (K): H 8.851 8.851 8.750 0.101 RESID 22 (G): N 108.943 108.943 107.472 1.471 RESID 22 (G): C 171.467 171.467 172.703 -1.236 RESID 22 (G): CA 44.437 44.437 44.026 0.411 RESID 22 (G): H 7.768 7.768 7.241 0.527 RESID 23 (P): HA 4.814 4.814 4.362 0.452 RESID 23 (P): C 177.578 177.578 176.167 1.411 RESID 23 (P): CA 64.210 64.210 64.366 -0.156 RESID 23 (P): CB 32.385 32.385 32.044 0.341 RESID 24 (T): N 108.931 108.931 106.208 2.723 RESID 24 (T): HA 5.358 5.358 4.942 0.416 RESID 24 (T): C 173.043 173.043 173.385 -0.342 RESID 24 (T): CA 59.041 59.041 59.954 -0.913 RESID 24 (T): CB 73.255 73.255 71.310 1.945 RESID 24 (T): H 7.599 7.599 7.591 0.008 RESID 25 (C): N 115.152 115.152 120.260 -5.108 RESID 25 (C): HA 4.866 4.866 4.815 0.051 RESID 25 (C): C 171.952 171.952 172.984 -1.032 RESID 25 (C): CA 53.487 53.487 57.929 -4.442 RESID 25 (C): CB 46.385 46.385 31.235 15.150 RESID 25 (C): H 8.872 8.872 8.455 0.417 RESID 26 (R): N 119.551 119.551 123.353 -3.802 RESID 26 (R): HA 5.577 5.577 4.380 1.197 RESID 26 (R): C 176.621 176.621 176.226 0.395 RESID 26 (R): CA 54.125 54.125 56.925 -2.800 RESID 26 (R): CB 32.588 32.588 31.124 1.464 RESID 26 (R): H 8.481 8.481 8.619 -0.138 RESID 27 (G): N 111.192 111.192 110.900 0.292 RESID 27 (G): C 170.250 170.250 172.586 -2.336 RESID 27 (G): CA 45.133 45.133 45.025 0.108 RESID 27 (G): H 8.866 8.866 8.124 0.742 RESID 28 (A): N 123.763 123.763 122.077 1.686 RESID 28 (A): HA 4.413 4.413 4.299 0.114 RESID 28 (A): C 177.525 177.525 176.394 1.131 RESID 28 (A): CA 54.717 54.717 52.559 2.158 RESID 28 (A): CB 19.214 19.214 19.716 -0.502 RESID 28 (A): H 7.732 7.732 8.622 -0.890 RESID 29 (W): N 112.576 112.576 112.977 -0.401 RESID 29 (W): HA 4.640 4.640 4.714 -0.074 RESID 29 (W): C 172.901 172.901 173.525 -0.624 RESID 29 (W): CA 57.762 57.762 53.911 3.851 RESID 29 (W): CB 29.606 29.606 29.450 0.156 RESID 29 (W): H 7.830 7.830 7.058 0.772 RESID 30 (C): N 116.421 116.421 121.867 -5.446 RESID 30 (C): HA 5.894 5.894 5.679 0.215 RESID 30 (C): C 176.719 176.719 175.438 1.281 RESID 30 (C): CA 51.697 51.697 58.403 -6.706 RESID 30 (C): CB 38.255 38.255 26.849 11.405 RESID 30 (C): H 9.319 9.319 8.888 0.431 RESID 31 (T): N 110.073 110.073 118.821 -8.748 RESID 31 (T): HA 5.917 5.917 5.905 0.012 RESID 31 (T): C 177.249 177.249 174.359 2.890 RESID 31 (T): CA 59.845 59.845 59.975 -0.130 RESID 31 (T): CB 72.586 72.586 70.539 2.047 RESID 31 (T): H 8.936 8.936 9.288 -0.352 RESID 32 (V): N 122.685 122.685 118.731 3.954 RESID 32 (V): HA 4.762 4.762 5.298 -0.536 RESID 32 (V): C 173.813 173.813 174.197 -0.384 RESID 32 (V): CA 63.719 63.719 59.050 4.669 RESID 32 (V): CB 34.872 34.872 34.768 0.104 RESID 32 (V): H 8.841 8.841 8.884 -0.043 RESID 33 (V): N 124.915 124.915 116.982 7.933 RESID 33 (V): HA 4.787 4.787 4.735 0.052 RESID 33 (V): C 174.014 174.014 174.208 -0.194 RESID 33 (V): CA 60.462 60.462 61.200 -0.738 RESID 33 (V): CB 35.688 35.688 34.159 1.529 RESID 33 (V): H 9.047 9.047 8.391 0.656 RESID 34 (L): N 127.771 127.771 128.247 -0.476 RESID 34 (L): HA 4.889 4.889 5.352 -0.463 RESID 34 (L): C 175.433 175.433 176.559 -1.126 RESID 34 (L): CA 54.015 54.015 53.053 0.962 RESID 34 (L): CB 44.427 44.427 44.262 0.165 RESID 34 (L): H 8.450 8.450 8.307 0.143 RESID 35 (V): N 125.904 125.904 129.084 -3.180 RESID 35 (V): HA 4.376 4.376 4.269 0.107 RESID 35 (V): C 175.098 175.098 175.730 -0.632 RESID 35 (V): CA 61.301 61.301 62.291 -0.990 RESID 35 (V): CB 34.190 34.190 31.397 2.793 RESID 35 (V): H 8.868 8.868 8.334 0.534 RESID 36 (R): N 127.282 127.282 126.914 0.368 RESID 36 (R): HA 4.516 4.516 4.198 0.318 RESID 36 (R): C 175.068 175.068 176.768 -1.700 RESID 36 (R): CA 55.524 55.524 55.603 -0.080 RESID 36 (R): CB 31.603 31.603 30.715 0.888 RESID 36 (R): H 8.665 8.665 8.527 0.138 RESID 37 (E): N 124.628 124.628 120.653 3.975 RESID 37 (E): HA 4.398 4.398 4.261 0.137 RESID 37 (E): C 175.762 175.762 176.634 -0.872 RESID 37 (E): CA 55.477 55.477 56.446 -0.969 RESID 37 (E): CB 31.724 31.724 30.064 1.660 RESID 37 (E): H 8.458 8.458 8.546 -0.088 RESID 38 (E): N 123.236 123.236 120.991 2.245 RESID 38 (E): HA 4.028 4.028 3.896 0.132 RESID 38 (E): C 177.354 177.354 176.297 1.057 RESID 38 (E): CA 57.924 57.924 56.378 1.546 RESID 38 (E): CB 29.270 29.270 27.986 1.284 RESID 38 (E): H 8.628 8.628 8.725 -0.097 RESID 39 (G): N 111.764 111.764 108.200 3.564 RESID 39 (G): C 173.954 173.954 174.326 -0.372 RESID 39 (G): CA 45.592 45.592 44.910 0.682 RESID 39 (G): H 8.670 8.670 8.795 -0.125 RESID 40 (R): N 118.313 118.313 123.348 -5.035 RESID 40 (R): HA 4.589 4.589 4.756 -0.167 RESID 40 (R): C 175.874 175.874 174.883 0.991 RESID 40 (R): CA 54.585 54.585 54.935 -0.350 RESID 40 (R): CB 32.502 32.502 31.922 0.580 RESID 40 (R): H 7.905 7.905 7.612 0.293 RESID 41 (H): N 120.013 120.013 113.884 6.129 RESID 41 (H): HA 4.855 4.855 4.724 0.131 RESID 41 (H): C 173.290 173.290 172.510 0.780 RESID 41 (H): CA 54.206 54.206 53.653 0.553 RESID 41 (H): CB 28.189 28.189 30.726 -2.537 RESID 41 (H): H 8.512 8.512 8.038 0.474 RESID 42 (P): HA 4.640 4.640 4.550 0.090 RESID 42 (P): C 175.777 175.777 175.878 -0.101 RESID 42 (P): CA 63.520 63.520 63.052 0.468 RESID 42 (P): CB 32.493 32.493 32.045 0.448 RESID 43 (Q): N 120.474 120.474 124.350 -3.876 RESID 43 (Q): HA 4.597 4.597 4.416 0.181 RESID 43 (Q): C 173.963 173.963 174.472 -0.509 RESID 43 (Q): CA 54.484 54.484 54.807 -0.323 RESID 43 (Q): CB 32.563 32.563 32.856 -0.293 RESID 43 (Q): H 8.524 8.524 8.073 0.451 RESID 44 (E): N 122.323 122.323 125.569 -3.246 RESID 44 (E): HA 5.087 5.087 4.370 0.717 RESID 44 (E): C 175.650 175.650 175.725 -0.075 RESID 44 (E): CA 55.435 55.435 56.253 -0.818 RESID 44 (E): CB 31.538 31.538 29.129 2.409 RESID 44 (E): H 8.751 8.751 8.761 -0.010 RESID 45 (H): N 122.818 122.818 125.282 -2.464 RESID 45 (H): HA 5.389 5.389 5.002 0.387 RESID 45 (H): C 174.918 174.918 174.192 0.726 RESID 45 (H): CA 53.158 53.158 54.538 -1.380 RESID 45 (H): CB 33.390 33.390 31.401 1.989 RESID 45 (H): H 9.202 9.202 8.654 0.548 RESID 46 (R): N 122.260 122.260 122.457 -0.197 RESID 46 (R): HA 5.217 5.217 5.100 0.117 RESID 46 (R): C 176.255 176.255 175.345 0.910 RESID 46 (R): CA 54.844 54.844 54.431 0.413 RESID 46 (R): CB 32.393 32.393 33.565 -1.172 RESID 46 (R): H 8.847 8.847 8.631 0.216 RESID 47 (G): N 114.135 114.135 107.495 6.640 RESID 47 (G): C 171.175 171.175 172.392 -1.217 RESID 47 (G): CA 47.672 47.672 45.714 1.958 RESID 47 (G): H 8.210 8.210 8.578 -0.368 RESID 48 (C): N 118.698 118.698 120.673 -1.975 RESID 48 (C): HA 5.192 5.192 5.734 -0.542 RESID 48 (C): C 173.522 173.522 176.972 -3.450 RESID 48 (C): CA 58.600 58.600 56.207 2.393 RESID 48 (C): CB 44.933 44.933 28.108 16.825 RESID 48 (C): H 8.322 8.322 8.460 -0.138 RESID 49 (G): N 112.213 112.213 110.787 1.426 RESID 49 (G): C 170.413 170.413 174.451 -4.038 RESID 49 (G): CA 43.104 43.104 45.526 -2.422 RESID 49 (G): H 8.679 8.679 9.083 -0.404 RESID 50 (N): N 115.420 115.420 116.623 -1.203 RESID 50 (N): HA 4.028 4.028 4.192 -0.164 RESID 50 (N): C 173.574 173.574 173.976 -0.402 RESID 50 (N): CA 54.381 54.381 56.093 -1.712 RESID 50 (N): CB 42.721 42.721 37.722 4.999 RESID 50 (N): H 8.103 8.103 8.281 -0.178 RESID 51 (L): HA 4.655 4.655 4.505 0.150 RESID 51 (L): C 176.323 176.323 176.387 -0.064 RESID 51 (L): CA 54.399 54.399 54.168 0.231 RESID 51 (L): CB 45.606 45.606 42.001 3.605 RESID 52 (H): N 115.835 115.835 121.447 -5.612 RESID 52 (H): HA 4.987 4.987 4.734 0.253 RESID 52 (H): C 176.442 176.442 175.562 0.880 RESID 52 (H): CA 55.983 55.983 56.096 -0.113 RESID 52 (H): CB 26.270 26.270 30.556 -4.286 RESID 52 (H): H 8.904 8.904 8.325 0.579 RESID 53 (R): N 124.169 124.169 126.994 -2.825 RESID 53 (R): HA 3.320 3.320 4.353 -1.033 RESID 53 (R): C 177.862 177.862 177.517 0.345 RESID 53 (R): CA 57.358 57.358 57.738 -0.380 RESID 53 (R): CB 29.654 29.654 30.168 -0.514 RESID 53 (R): H 8.876 8.876 8.676 0.200 RESID 54 (E): N 118.465 118.465 119.834 -1.369 RESID 54 (E): HA 4.033 4.033 4.167 -0.134 RESID 54 (E): C 177.704 177.704 177.784 -0.080 RESID 54 (E): CA 58.743 58.743 58.884 -0.141 RESID 54 (E): CB 26.944 26.944 29.306 -2.362 RESID 54 (E): H 9.759 9.759 8.669 1.090 RESID 55 (L): N 120.238 120.238 117.452 2.786 RESID 55 (L): HA 4.056 4.056 4.383 -0.327 RESID 55 (L): C 177.601 177.601 175.739 1.862 RESID 55 (L): CA 55.882 55.882 55.239 0.643 RESID 55 (L): CB 41.225 41.225 41.732 -0.507 RESID 55 (L): H 7.351 7.351 7.554 -0.203 RESID 56 (C): N 115.234 115.234 116.851 -1.617 RESID 56 (C): HA 4.261 4.261 4.417 -0.156 RESID 56 (C): C 175.060 175.060 174.373 0.687 RESID 56 (C): CA 55.883 55.883 57.651 -1.768 RESID 56 (C): CB 38.516 38.516 26.433 12.083 RESID 56 (C): H 7.640 7.640 7.425 0.215 RESID 57 (R): N 119.272 119.272 120.847 -1.575 RESID 57 (R): HA 4.484 4.484 4.337 0.147 RESID 57 (R): C 176.114 176.114 176.465 -0.351 RESID 57 (R): CA 55.323 55.323 54.947 0.377 RESID 57 (R): CB 31.650 31.650 30.950 0.700 RESID 57 (R): H 7.626 7.626 7.993 -0.367 RESID 58 (G): N 108.813 108.813 108.951 -0.138 RESID 58 (G): C 173.663 173.663 173.742 -0.079 RESID 58 (G): CA 45.357 45.357 45.257 0.100 RESID 58 (G): H 8.139 8.139 8.184 -0.045 RESID 59 (R): N 121.042 121.042 121.809 -0.767 RESID 59 (R): HA 4.756 4.756 4.671 0.085 RESID 59 (R): C 174.784 174.784 173.934 0.850 RESID 59 (R): CA 53.834 53.834 52.516 1.318 RESID 59 (R): CB 30.716 30.716 32.070 -1.354 RESID 59 (R): H 8.216 8.216 8.207 0.009 RESID 60 (P): HA 4.474 4.474 4.266 0.208 RESID 60 (P): C 176.726 176.726 175.749 0.977 RESID 60 (P): CA 63.849 63.849 63.687 0.162 RESID 60 (P): CB 31.909 31.909 31.626 0.283 RESID 61 (T): N 110.945 110.945 117.798 -6.853 RESID 61 (T): HA 4.426 4.426 4.122 0.304 RESID 61 (T): C 174.238 174.238 174.957 -0.719 RESID 61 (T): CA 61.219 61.219 62.951 -1.732 RESID 61 (T): CB 70.449 70.449 70.017 0.432 RESID 61 (T): H 7.940 7.940 8.027 -0.087 RESID 62 (E): N 119.936 119.936 121.491 -1.555 RESID 62 (E): HA 4.170 4.170 4.289 -0.119 RESID 62 (E): C 175.889 175.889 176.598 -0.709 RESID 62 (E): CA 57.090 57.090 56.160 0.930 RESID 62 (E): CB 30.109 30.109 29.838 0.271 RESID 62 (E): H 8.342 8.342 8.256 0.086 RESID 63 (F): N 117.934 117.934 113.169 4.765 RESID 63 (F): HA 4.599 4.599 4.193 0.406 RESID 63 (F): C 175.367 175.367 174.117 1.250 RESID 63 (F): CA 58.150 58.150 58.516 -0.366 RESID 63 (F): CB 39.511 39.511 36.764 2.747 RESID 63 (F): H 8.137 8.137 8.057 0.080 RESID 64 (V): N 120.294 120.294 120.213 0.081 RESID 64 (V): HA 4.383 4.383 4.743 -0.360 RESID 64 (V): C 174.649 174.649 175.063 -0.414 RESID 64 (V): CA 62.287 62.287 59.851 2.436 RESID 64 (V): CB 33.405 33.405 34.274 -0.869 RESID 64 (V): H 7.792 7.792 7.340 0.452 RESID 65 (N): N 121.166 121.166 128.625 -7.459 RESID 65 (N): HA 4.897 4.897 4.860 0.037 RESID 65 (N): C 173.716 173.716 174.603 -0.887 RESID 65 (N): CA 52.908 52.908 51.385 1.523 RESID 65 (N): CB 40.357 40.357 37.128 3.229 RESID 65 (N): H 8.455 8.455 8.518 -0.063 RESID 66 (H): N 121.303 121.303 121.623 -0.320 RESID 66 (H): HA 5.051 5.051 5.596 -0.545 RESID 66 (H): C 172.730 172.730 174.742 -2.012 RESID 66 (H): CA 55.764 55.764 52.875 2.889 RESID 66 (H): CB 31.856 31.856 27.885 3.971 RESID 66 (H): H 8.128 8.128 7.642 0.486 RESID 67 (Y): N 125.626 125.626 126.107 -0.481 RESID 67 (Y): HA 4.937 4.937 4.672 0.265 RESID 67 (Y): C 174.178 174.178 173.613 0.565 RESID 67 (Y): CA 57.181 57.181 56.825 0.356 RESID 67 (Y): CB 42.147 42.147 41.246 0.901 RESID 67 (Y): H 9.065 9.065 8.473 0.592 RESID 68 (C): N 123.801 123.801 122.622 1.179 RESID 68 (C): HA 5.799 5.799 5.361 0.438 RESID 68 (C): C 171.347 171.347 173.671 -2.324 RESID 68 (C): CA 51.895 51.895 56.561 -4.666 RESID 68 (C): CB 45.198 45.198 29.023 16.175 RESID 68 (C): H 7.902 7.902 7.567 0.335 RESID 69 (C): N 115.715 115.715 122.479 -6.764 RESID 69 (C): HA 4.782 4.782 4.623 0.159 RESID 69 (C): C 173.552 173.552 174.078 -0.526 RESID 69 (C): CA 54.996 54.996 58.388 -3.392 RESID 69 (C): CB 44.900 44.900 30.972 13.928 RESID 69 (C): H 8.843 8.843 8.921 -0.078 RESID 70 (D): N 120.487 120.487 121.565 -1.078 RESID 70 (D): HA 5.164 5.164 4.738 0.426 RESID 70 (D): C 174.507 174.507 174.213 0.294 RESID 70 (D): CA 54.827 54.827 54.443 0.384 RESID 70 (D): CB 42.481 42.481 41.063 1.418 RESID 70 (D): H 8.531 8.531 8.715 -0.184 RESID 71 (S): N 113.179 113.179 115.199 -2.020 RESID 71 (S): HA 4.896 4.896 4.789 0.107 RESID 71 (S): C 173.387 173.387 173.466 -0.079 RESID 71 (S): CA 57.709 57.709 57.366 0.343 RESID 71 (S): CB 66.587 66.587 66.298 0.289 RESID 71 (S): H 7.641 7.641 7.571 0.070 RESID 72 (H): N 119.348 119.348 120.803 -1.455 RESID 72 (H): HA 4.538 4.538 4.538 -0.000 RESID 72 (H): C 176.173 176.173 176.199 -0.026 RESID 72 (H): CA 58.734 58.734 56.158 2.576 RESID 72 (H): CB 31.776 31.776 29.980 1.796 RESID 72 (H): H 8.308 8.308 8.682 -0.374 RESID 73 (L): N 123.124 123.124 120.276 2.848 RESID 73 (L): HA 3.768 3.768 3.901 -0.133 RESID 73 (L): C 178.572 178.572 175.743 2.829 RESID 73 (L): CA 56.602 56.602 55.288 1.314 RESID 73 (L): CB 40.002 40.002 38.775 1.227 RESID 73 (L): H 9.769 9.769 8.863 0.906 RESID 74 (C): N 116.789 116.789 119.204 -2.415 RESID 74 (C): HA 4.422 4.422 4.485 -0.063 RESID 74 (C): C 174.644 174.644 175.793 -1.149 RESID 74 (C): CA 58.560 58.560 59.132 -0.572 RESID 74 (C): CB 44.268 44.268 29.252 15.016 RESID 74 (C): H 8.488 8.488 8.389 0.099 RESID 75 (N): N 118.193 118.193 118.260 -0.067 RESID 75 (N): HA 4.418 4.418 4.590 -0.172 RESID 75 (N): C 175.216 175.216 175.264 -0.048 RESID 75 (N): CA 52.578 52.578 54.173 -1.595 RESID 75 (N): CB 37.613 37.613 37.975 -0.362 RESID 75 (N): H 8.432 8.432 7.899 0.533 RESID 76 (H): N 120.329 120.329 117.976 2.353 RESID 76 (H): HA 4.167 4.167 4.583 -0.416 RESID 76 (H): C 174.631 174.631 173.618 1.013 RESID 76 (H): CA 59.328 59.328 56.490 2.838 RESID 76 (H): CB 29.708 29.708 29.063 0.645 RESID 76 (H): H 7.768 7.768 8.523 -0.755 RESID 77 (N): N 115.167 115.167 114.514 0.653 RESID 77 (N): HA 4.558 4.558 4.664 -0.106 RESID 77 (N): C 174.522 174.522 173.339 1.183 RESID 77 (N): CA 52.864 52.864 52.989 -0.125 RESID 77 (N): CB 38.719 38.719 38.597 0.122 RESID 77 (N): H 8.457 8.457 7.616 0.841 RESID 78 (V): N 119.202 119.202 119.032 0.170 RESID 78 (V): HA 3.843 3.843 4.376 -0.533 RESID 78 (V): C 174.709 174.709 174.042 0.667 RESID 78 (V): CA 62.643 62.643 60.229 2.414 RESID 78 (V): CB 33.309 33.309 35.939 -2.630 RESID 78 (V): H 6.691 6.691 8.399 -1.708 RESID 79 (S): HA 4.846 4.846 4.759 0.087 RESID 79 (S): C 174.082 174.082 174.179 -0.097 RESID 79 (S): CA 56.222 56.222 57.239 -1.017 RESID 79 (S): CB 64.855 64.855 63.131 1.724 RESID 80 (L): N 126.815 126.815 121.037 5.778 RESID 80 (L): HA 4.360 4.360 4.631 -0.271 RESID 80 (L): C 176.897 176.897 177.444 -0.547 RESID 80 (L): CA 54.300 54.300 54.348 -0.048 RESID 80 (L): CB 42.671 42.671 42.278 0.393 RESID 80 (L): H 9.623 9.623 8.436 1.187 RESID 81 (V): N 117.921 117.921 120.794 -2.873 RESID 81 (V): HA 3.944 3.944 3.793 0.151 RESID 81 (V): C 175.889 175.889 175.905 -0.016 RESID 81 (V): CA 62.536 62.536 63.293 -0.757 RESID 81 (V): CB 32.869 32.869 31.672 1.197 RESID 81 (V): H 7.824 7.824 7.700 0.124 RESID 82 (L): N 124.533 124.533 114.454 10.079 RESID 82 (L): HA 4.291 4.291 4.081 0.210 RESID 82 (L): C 177.197 177.197 175.006 2.191 RESID 82 (L): CA 55.131 55.131 55.486 -0.355 RESID 82 (L): CB 42.291 42.291 40.949 1.342 RESID 82 (L): H 8.059 8.059 7.970 0.089 RESID 83 (E): N 120.926 120.926 119.030 1.896 RESID 83 (E): HA 4.182 4.182 4.430 -0.248 RESID 83 (E): C 175.897 175.897 174.564 1.333 RESID 83 (E): CA 56.515 56.515 55.836 0.679 RESID 83 (E): CB 30.167 30.167 30.652 -0.485 RESID 83 (E): H 8.047 8.047 8.031 0.016 RESID 84 (A): N 124.350 124.350 120.959 3.391 RESID 84 (A): HA 4.304 4.304 4.322 -0.018 RESID 84 (A): C 177.704 177.704 175.837 1.867 RESID 84 (A): CA 52.535 52.535 51.859 0.676 RESID 84 (A): CB 19.334 19.334 19.847 -0.513 RESID 84 (A): H 8.162 8.162 7.540 0.622 RESID 85 (T): N 112.934 112.934 119.725 -6.791 RESID 85 (T): HA 4.264 4.264 4.595 -0.331 RESID 85 (T): C 174.231 174.231 173.884 0.347 RESID 85 (T): CA 61.831 61.831 61.779 0.052 RESID 85 (T): CB 69.955 69.955 67.273 2.682 RESID 85 (T): H 7.981 7.981 8.410 -0.429 RESID 86 (Q): N 123.516 123.516 124.179 -0.663 RESID 86 (Q): HA 4.610 4.610 4.745 -0.135 RESID 86 (Q): C 173.352 173.352 173.042 0.310 RESID 86 (Q): CA 53.606 53.606 52.555 1.051 RESID 86 (Q): CB 29.094 29.094 28.502 0.592 RESID 86 (Q): H 8.217 8.217 7.649 0.568 RESID 88 (P): HA 4.413 4.413 4.368 0.045 RESID 88 (P): C 176.930 176.930 175.833 1.097 RESID 88 (P): CA 63.105 63.105 63.126 -0.021 RESID 88 (P): CB 32.160 32.160 32.634 -0.474 RESID 89 (S): N 116.298 116.298 118.400 -2.102 RESID 89 (S): HA 4.419 4.419 4.906 -0.487 RESID 89 (S): C 174.469 174.469 172.586 1.883 RESID 89 (S): CA 58.378 58.378 57.546 0.832 RESID 89 (S): CB 63.995 63.995 64.205 -0.210 RESID 89 (S): H 8.358 8.358 8.778 -0.420 RESID 90 (E): N 122.340 122.340 118.195 4.145 RESID 90 (E): HA 4.647 4.647 4.109 0.538 RESID 90 (E): C 175.971 175.971 175.618 0.353 RESID 90 (E): CA 56.350 56.350 57.639 -1.289 RESID 90 (E): CB 30.349 30.349 29.791 0.558 RESID 90 (E): H 8.338 8.338 8.177 0.161 RESID 91 (Q): N 122.043 122.043 120.015 2.028 RESID 91 (Q): HA 4.603 4.603 4.300 0.303 RESID 91 (Q): C 173.879 173.879 174.507 -0.628 RESID 91 (Q): CA 53.624 53.624 55.069 -1.445 RESID 91 (Q): CB 29.090 29.090 28.483 0.607 RESID 91 (Q): H 8.317 8.317 8.480 -0.163 RESID 92 (P): HA 4.417 4.417 4.640 -0.223 RESID 92 (P): C 177.488 177.488 177.552 -0.064 RESID 92 (P): CA 63.383 63.383 61.624 1.759 RESID 92 (P): CB 32.153 32.153 32.700 -0.547 RESID 93 (G): N 109.201 109.201 106.227 2.974 RESID 93 (G): C 174.619 174.619 174.007 0.612 RESID 93 (G): CA 45.343 45.343 45.402 -0.059 RESID 93 (G): H 8.480 8.480 8.478 0.002 RESID 94 (T): N 112.828 112.828 111.915 0.913 RESID 94 (T): HA 4.356 4.356 3.993 0.363 RESID 94 (T): C 174.510 174.510 172.842 1.668 RESID 94 (T): CA 61.816 61.816 62.565 -0.749 RESID 94 (T): CB 69.913 69.913 68.251 1.662 RESID 94 (T): H 8.044 8.044 7.822 0.221 RESID 95 (D): N 122.173 122.173 118.971 3.202 RESID 95 (D): HA 4.606 4.606 4.753 -0.147 RESID 95 (D): C 176.584 176.584 176.436 0.148 RESID 95 (D): CA 54.631 54.631 52.982 1.649 RESID 95 (D): CB 41.067 41.067 41.645 -0.578 RESID 95 (D): H 8.413 8.413 7.937 0.476 RESID 96 (G): N 109.220 109.220 111.832 -2.612 RESID 96 (G): C 173.454 173.454 173.567 -0.113 RESID 96 (G): CA 45.665 45.665 45.097 0.568 RESID 96 (G): H 8.290 8.290 8.575 -0.285 N HA C CA CB H RESID 3 (V): 1.234 -0.434 0.465 1.626 -0.875 -0.000 RESID 4 (K): 3.716 -0.137 0.221 1.224 -0.290 0.033 RESID 5 (P): ----- 0.119 -0.548 -0.774 0.805 ----- RESID 6 (S): -2.061 0.478 0.896 -1.372 1.256 -0.329 RESID 7 (R): 1.504 0.358 1.159 -0.392 2.059 0.369 RESID 8 (G): 0.873 ----- -0.088 -1.401 ----- 0.309 RESID 9 (P): ----- -0.183 1.042 0.666 1.310 ----- RESID 10 (L): -5.542 -0.081 -0.541 -0.229 2.671 0.109 RESID 11 (V): -5.820 0.155 -1.664 -1.122 1.755 0.777 RESID 12 (T): -3.376 -0.306 -0.644 -0.770 -0.848 0.273 RESID 13 (C): 0.885 0.092 1.094 -6.676 10.640 0.997 RESID 14 (T): 1.476 -0.451 -1.640 2.196 1.630 0.388 RESID 15 (C): 1.127 -0.238 0.370 -0.337 8.293 -0.672 RESID 16 (E): -0.942 0.092 -2.041 1.166 0.596 0.087 RESID 17 (S): 5.665 0.545 0.861 -2.487 1.226 -0.901 RESID 18 (P): ----- -0.219 -0.559 0.424 0.046 ----- RESID 19 (H): -2.842 -0.080 0.915 -0.703 -1.056 0.553 RESID 20 (C): 0.720 -0.274 -0.273 0.052 11.121 -0.319 RESID 21 (K): 1.756 0.042 -0.212 0.127 1.127 0.101 RESID 22 (G): 1.471 ----- -1.236 0.411 ----- 0.527 RESID 23 (P): ----- 0.452 1.411 -0.156 0.341 ----- RESID 24 (T): 2.723 0.416 -0.342 -0.913 1.945 0.008 RESID 25 (C): -5.108 0.051 -1.032 -4.442 15.150 0.417 RESID 26 (R): -3.802 1.197 0.395 -2.800 1.464 -0.138 RESID 27 (G): 0.292 ----- -2.336 0.108 ----- 0.742 RESID 28 (A): 1.686 0.114 1.131 2.158 -0.502 -0.890 RESID 29 (W): -0.401 -0.074 -0.624 3.851 0.156 0.772 RESID 30 (C): -5.446 0.215 1.281 -6.706 11.405 0.431 RESID 31 (T): -8.748 0.012 2.890 -0.130 2.047 -0.352 RESID 32 (V): 3.954 -0.536 -0.384 4.669 0.104 -0.043 RESID 33 (V): 7.933 0.052 -0.194 -0.738 1.529 0.656 RESID 34 (L): -0.476 -0.463 -1.126 0.962 0.165 0.143 RESID 35 (V): -3.180 0.107 -0.632 -0.990 2.793 0.534 RESID 36 (R): 0.368 0.318 -1.700 -0.080 0.888 0.138 RESID 37 (E): 3.975 0.137 -0.872 -0.969 1.660 -0.088 RESID 38 (E): 2.245 0.132 1.057 1.546 1.284 -0.097 RESID 39 (G): 3.564 ----- -0.372 0.682 ----- -0.125 RESID 40 (R): -5.035 -0.167 0.991 -0.350 0.580 0.293 RESID 41 (H): 6.129 0.131 0.780 0.553 -2.537 0.474 RESID 42 (P): ----- 0.090 -0.101 0.468 0.448 ----- RESID 43 (Q): -3.876 0.181 -0.509 -0.323 -0.293 0.451 RESID 44 (E): -3.246 0.717 -0.075 -0.818 2.409 -0.010 RESID 45 (H): -2.464 0.387 0.726 -1.380 1.989 0.548 RESID 46 (R): -0.197 0.117 0.910 0.413 -1.172 0.216 RESID 47 (G): 6.640 ----- -1.217 1.958 ----- -0.368 RESID 48 (C): -1.975 -0.542 -3.450 2.393 16.825 -0.138 RESID 49 (G): 1.426 ----- -4.038 -2.422 ----- -0.404 RESID 50 (N): -1.203 -0.164 -0.402 -1.712 4.999 -0.178 RESID 51 (L): ----- 0.150 -0.064 0.231 3.605 ----- RESID 52 (H): -5.612 0.253 0.880 -0.113 -4.286 0.579 RESID 53 (R): -2.825 -1.033 0.345 -0.380 -0.514 0.200 RESID 54 (E): -1.369 -0.134 -0.080 -0.141 -2.362 1.090 RESID 55 (L): 2.786 -0.327 1.862 0.643 -0.507 -0.203 RESID 56 (C): -1.617 -0.156 0.687 -1.768 12.083 0.215 RESID 57 (R): -1.575 0.147 -0.351 0.377 0.700 -0.367 RESID 58 (G): -0.138 ----- -0.079 0.100 ----- -0.045 RESID 59 (R): -0.767 0.085 0.850 1.318 -1.354 0.009 RESID 60 (P): ----- 0.208 0.977 0.162 0.283 ----- RESID 61 (T): -6.853 0.304 -0.719 -1.732 0.432 -0.087 RESID 62 (E): -1.555 -0.119 -0.709 0.930 0.271 0.086 RESID 63 (F): 4.765 0.406 1.250 -0.366 2.747 0.080 RESID 64 (V): 0.081 -0.360 -0.414 2.436 -0.869 0.452 RESID 65 (N): -7.459 0.037 -0.887 1.523 3.229 -0.063 RESID 66 (H): -0.320 -0.545 -2.012 2.889 3.971 0.486 RESID 67 (Y): -0.481 0.265 0.565 0.356 0.901 0.592 RESID 68 (C): 1.179 0.438 -2.324 -4.666 16.175 0.335 RESID 69 (C): -6.764 0.159 -0.526 -3.392 13.928 -0.078 RESID 70 (D): -1.078 0.426 0.294 0.384 1.418 -0.184 RESID 71 (S): -2.020 0.107 -0.079 0.343 0.289 0.070 RESID 72 (H): -1.455 -0.000 -0.026 2.576 1.796 -0.374 RESID 73 (L): 2.848 -0.133 2.829 1.314 1.227 0.906 RESID 74 (C): -2.415 -0.063 -1.149 -0.572 15.016 0.099 RESID 75 (N): -0.067 -0.172 -0.048 -1.595 -0.362 0.533 RESID 76 (H): 2.353 -0.416 1.013 2.838 0.645 -0.755 RESID 77 (N): 0.653 -0.106 1.183 -0.125 0.122 0.841 RESID 78 (V): 0.170 -0.533 0.667 2.414 -2.630 -1.708 RESID 79 (S): ----- 0.087 -0.097 -1.017 1.724 ----- RESID 80 (L): 5.778 -0.271 -0.547 -0.048 0.393 1.187 RESID 81 (V): -2.873 0.151 -0.016 -0.757 1.197 0.124 RESID 82 (L): 10.079 0.210 2.191 -0.355 1.342 0.089 RESID 83 (E): 1.896 -0.248 1.333 0.679 -0.485 0.016 RESID 84 (A): 3.391 -0.018 1.867 0.676 -0.513 0.622 RESID 85 (T): -6.791 -0.331 0.347 0.052 2.682 -0.429 RESID 86 (Q): -0.663 -0.135 0.310 1.051 0.592 0.568 RESID 88 (P): ----- 0.045 1.097 -0.021 -0.474 ----- RESID 89 (S): -2.102 -0.487 1.883 0.832 -0.210 -0.420 RESID 90 (E): 4.145 0.538 0.353 -1.289 0.558 0.161 RESID 91 (Q): 2.028 0.303 -0.628 -1.445 0.607 -0.163 RESID 92 (P): ----- -0.223 -0.064 1.759 -0.547 ----- RESID 93 (G): 2.974 ----- 0.612 -0.059 ----- 0.002 RESID 94 (T): 0.913 0.363 1.668 -0.749 1.662 0.221 RESID 95 (D): 3.202 -0.147 0.148 1.649 -0.578 0.476 RESID 96 (G): -2.612 ----- -0.113 0.568 ----- -0.285 DATA CS_STAT_INFO N RMS: 3.624 ppm Count: 83 Average Difference: 0.175 +/- 3.642 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 103 Average Difference: -0.011 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 1.180 ppm Count: 94 Average Difference: -0.042 +/- 1.185 ppm DATA CS_STAT_INFO CA RMS: 1.821 ppm Count: 94 Average Difference: 0.066 +/- 1.830 ppm DATA CS_STAT_INFO CB RMS: 4.827 ppm Count: 85 Average Difference: -2.116 +/- 4.364 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 83 Average Difference: -0.123 +/- 0.474 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.409 4.409 4.628 -0.219 RESID 2 (P): C 176.726 176.726 176.089 0.637 RESID 2 (P): CA 63.021 63.021 63.411 -0.390 RESID 2 (P): CB 32.135 32.135 32.103 0.031 RESID 3 (V): N 120.494 120.494 117.398 3.096 RESID 3 (V): HA 3.994 3.994 4.168 -0.174 RESID 3 (V): C 175.979 175.979 174.398 1.581 RESID 3 (V): CA 62.467 62.467 61.786 0.681 RESID 3 (V): CB 32.545 32.545 31.322 1.223 RESID 3 (V): H 8.140 8.140 7.456 0.684 RESID 4 (K): N 126.411 126.411 117.425 8.986 RESID 4 (K): HA 4.584 4.584 4.071 0.513 RESID 4 (K): C 174.350 174.350 173.839 0.511 RESID 4 (K): CA 54.055 54.055 56.766 -2.711 RESID 4 (K): CB 32.579 32.579 30.601 1.978 RESID 4 (K): H 8.276 8.276 7.303 0.973 RESID 5 (P): HA 4.425 4.425 4.542 -0.117 RESID 5 (P): C 176.929 176.929 175.796 1.133 RESID 5 (P): CA 63.195 63.195 63.719 -0.524 RESID 5 (P): CB 32.088 32.088 30.797 1.291 RESID 6 (S): N 115.564 115.564 113.932 1.632 RESID 6 (S): HA 4.379 4.379 4.211 0.168 RESID 6 (S): C 174.458 174.458 175.271 -0.813 RESID 6 (S): CA 58.418 58.418 58.687 -0.269 RESID 6 (S): CB 63.981 63.981 64.123 -0.142 RESID 6 (S): H 8.283 8.283 7.783 0.500 RESID 7 (R): N 122.599 122.599 122.976 -0.377 RESID 7 (R): HA 4.424 4.424 4.074 0.350 RESID 7 (R): C 176.216 176.216 177.286 -1.070 RESID 7 (R): CA 56.083 56.083 57.938 -1.855 RESID 7 (R): CB 31.142 31.142 29.092 2.050 RESID 7 (R): H 8.321 8.321 7.937 0.384 RESID 8 (G): N 110.092 110.092 109.872 0.220 RESID 8 (G): C 171.536 171.536 172.957 -1.421 RESID 8 (G): CA 44.474 44.474 45.094 -0.620 RESID 8 (G): H 8.248 8.248 8.469 -0.221 RESID 9 (P): HA 4.425 4.425 4.471 -0.046 RESID 9 (P): C 176.675 176.675 175.435 1.240 RESID 9 (P): CA 63.200 63.200 62.839 0.361 RESID 9 (P): CB 32.242 32.242 31.448 0.794 RESID 10 (L): N 120.335 120.335 126.468 -6.133 RESID 10 (L): HA 4.515 4.515 5.032 -0.517 RESID 10 (L): C 176.413 176.413 177.015 -0.602 RESID 10 (L): CA 54.400 54.400 53.834 0.566 RESID 10 (L): CB 43.946 43.946 41.866 2.080 RESID 10 (L): H 8.018 8.018 8.369 -0.351 RESID 11 (V): N 120.543 120.543 127.031 -6.488 RESID 11 (V): HA 4.455 4.455 4.280 0.175 RESID 11 (V): C 174.141 174.141 175.678 -1.537 RESID 11 (V): CA 60.268 60.268 61.494 -1.226 RESID 11 (V): CB 35.006 35.006 33.099 1.907 RESID 11 (V): H 9.111 9.111 7.947 1.164 RESID 12 (T): N 120.707 120.707 123.540 -2.833 RESID 12 (T): HA 4.883 4.883 5.329 -0.446 RESID 12 (T): C 173.103 173.103 173.744 -0.641 RESID 12 (T): CA 62.760 62.760 63.097 -0.338 RESID 12 (T): CB 69.037 69.037 69.641 -0.604 RESID 12 (T): H 8.886 8.886 8.566 0.320 RESID 13 (C): N 124.651 124.651 122.887 1.764 RESID 13 (C): HA 4.882 4.882 4.886 -0.004 RESID 13 (C): C 174.463 174.463 173.510 0.953 RESID 13 (C): CA 52.122 52.122 58.155 -6.033 RESID 13 (C): CB 42.407 42.407 31.304 11.103 RESID 13 (C): H 9.165 9.165 8.209 0.956 RESID 14 (T): N 121.496 121.496 118.286 3.210 RESID 14 (T): HA 4.001 4.001 4.326 -0.325 RESID 14 (T): C 172.453 172.453 174.165 -1.712 RESID 14 (T): CA 66.024 66.024 63.998 2.026 RESID 14 (T): CB 69.319 69.319 69.430 -0.111 RESID 14 (T): H 8.931 8.931 8.683 0.248 RESID 15 (C): N 129.296 129.296 125.529 3.767 RESID 15 (C): HA 5.034 5.034 5.784 -0.750 RESID 15 (C): C 174.111 174.111 174.217 -0.106 RESID 15 (C): CA 57.007 57.007 57.589 -0.582 RESID 15 (C): CB 37.153 37.153 31.347 5.806 RESID 15 (C): H 8.227 8.227 8.670 -0.443 RESID 16 (E): N 127.625 127.625 125.369 2.256 RESID 16 (E): HA 4.513 4.513 4.460 0.053 RESID 16 (E): C 173.185 173.185 175.285 -2.100 RESID 16 (E): CA 56.082 56.082 56.057 0.025 RESID 16 (E): CB 32.050 32.050 32.176 -0.126 RESID 16 (E): H 9.106 9.106 8.905 0.201 RESID 17 (S): N 123.384 123.384 117.682 5.702 RESID 17 (S): HA 4.503 4.503 3.933 0.570 RESID 17 (S): C 172.946 172.946 172.135 0.811 RESID 17 (S): CA 57.341 57.341 59.932 -2.591 RESID 17 (S): CB 63.379 63.379 61.583 1.796 RESID 17 (S): H 7.770 7.770 8.277 -0.507 RESID 18 (P): HA 4.352 4.352 4.489 -0.137 RESID 18 (P): C 176.600 176.600 176.590 0.010 RESID 18 (P): CA 64.427 64.427 63.844 0.583 RESID 18 (P): CB 32.007 32.007 32.043 -0.036 RESID 19 (H): N 113.110 113.110 114.607 -1.497 RESID 19 (H): HA 4.678 4.678 4.790 -0.112 RESID 19 (H): C 175.396 175.396 174.391 1.005 RESID 19 (H): CA 55.029 55.029 55.247 -0.218 RESID 19 (H): CB 29.408 29.408 30.276 -0.868 RESID 19 (H): H 7.898 7.898 7.544 0.354 RESID 20 (C): N 119.283 119.283 118.098 1.185 RESID 20 (C): HA 4.364 4.364 4.590 -0.226 RESID 20 (C): C 174.956 174.956 174.991 -0.035 RESID 20 (C): CA 57.764 57.764 57.230 0.534 RESID 20 (C): CB 42.002 42.002 28.185 13.817 RESID 20 (C): H 7.305 7.305 7.724 -0.419 RESID 21 (K): N 124.199 124.199 124.971 -0.772 RESID 21 (K): HA 4.403 4.403 4.261 0.142 RESID 21 (K): C 175.650 175.650 175.912 -0.262 RESID 21 (K): CA 56.112 56.112 55.554 0.558 RESID 21 (K): CB 32.166 32.166 30.778 1.388 RESID 21 (K): H 8.851 8.851 8.840 0.011 RESID 22 (G): N 108.943 108.943 106.945 1.998 RESID 22 (G): C 171.467 171.467 172.890 -1.423 RESID 22 (G): CA 44.437 44.437 44.262 0.175 RESID 22 (G): H 7.768 7.768 7.431 0.337 RESID 23 (P): HA 4.814 4.814 4.493 0.321 RESID 23 (P): C 177.578 177.578 176.055 1.523 RESID 23 (P): CA 64.210 64.210 63.966 0.244 RESID 23 (P): CB 32.385 32.385 31.642 0.743 RESID 24 (T): N 108.931 108.931 108.513 0.418 RESID 24 (T): HA 5.358 5.358 5.008 0.350 RESID 24 (T): C 173.043 173.043 173.264 -0.221 RESID 24 (T): CA 59.041 59.041 60.153 -1.112 RESID 24 (T): CB 73.255 73.255 71.919 1.336 RESID 24 (T): H 7.599 7.599 7.763 -0.164 RESID 25 (C): N 115.152 115.152 118.248 -3.096 RESID 25 (C): HA 4.866 4.866 4.829 0.037 RESID 25 (C): C 171.952 171.952 173.256 -1.304 RESID 25 (C): CA 53.487 53.487 57.817 -4.330 RESID 25 (C): CB 46.385 46.385 30.873 15.512 RESID 25 (C): H 8.872 8.872 8.455 0.417 RESID 26 (R): N 119.551 119.551 124.080 -4.529 RESID 26 (R): HA 5.577 5.577 4.529 1.048 RESID 26 (R): C 176.621 176.621 175.664 0.957 RESID 26 (R): CA 54.125 54.125 56.306 -2.181 RESID 26 (R): CB 32.588 32.588 30.692 1.895 RESID 26 (R): H 8.481 8.481 8.855 -0.374 RESID 27 (G): N 111.192 111.192 112.910 -1.718 RESID 27 (G): C 170.250 170.250 173.045 -2.795 RESID 27 (G): CA 45.133 45.133 44.604 0.529 RESID 27 (G): H 8.866 8.866 8.583 0.283 RESID 28 (A): N 123.763 123.763 123.075 0.688 RESID 28 (A): HA 4.413 4.413 5.069 -0.656 RESID 28 (A): C 177.525 177.525 176.269 1.256 RESID 28 (A): CA 54.717 54.717 51.194 3.523 RESID 28 (A): CB 19.214 19.214 21.009 -1.795 RESID 28 (A): H 7.732 7.732 7.583 0.149 RESID 29 (W): N 112.576 112.576 113.545 -0.969 RESID 29 (W): HA 4.640 4.640 4.806 -0.166 RESID 29 (W): C 172.901 172.901 173.629 -0.728 RESID 29 (W): CA 57.762 57.762 54.218 3.544 RESID 29 (W): CB 29.606 29.606 29.566 0.041 RESID 29 (W): H 7.830 7.830 7.215 0.615 RESID 30 (C): N 116.421 116.421 121.475 -5.054 RESID 30 (C): HA 5.894 5.894 5.571 0.323 RESID 30 (C): C 176.719 176.719 175.470 1.249 RESID 30 (C): CA 51.697 51.697 58.825 -7.128 RESID 30 (C): CB 38.255 38.255 26.776 11.479 RESID 30 (C): H 9.319 9.319 8.800 0.519 RESID 31 (T): N 110.073 110.073 118.546 -8.473 RESID 31 (T): HA 5.917 5.917 5.786 0.131 RESID 31 (T): C 177.249 177.249 174.131 3.118 RESID 31 (T): CA 59.845 59.845 60.102 -0.258 RESID 31 (T): CB 72.586 72.586 71.219 1.367 RESID 31 (T): H 8.936 8.936 9.257 -0.321 RESID 32 (V): N 122.685 122.685 119.756 2.929 RESID 32 (V): HA 4.762 4.762 5.375 -0.613 RESID 32 (V): C 173.813 173.813 174.182 -0.369 RESID 32 (V): CA 63.719 63.719 59.010 4.710 RESID 32 (V): CB 34.872 34.872 35.180 -0.308 RESID 32 (V): H 8.841 8.841 9.325 -0.484 RESID 33 (V): N 124.915 124.915 118.550 6.365 RESID 33 (V): HA 4.787 4.787 5.169 -0.382 RESID 33 (V): C 174.014 174.014 174.489 -0.475 RESID 33 (V): CA 60.462 60.462 60.550 -0.088 RESID 33 (V): CB 35.688 35.688 34.771 0.917 RESID 33 (V): H 9.047 9.047 9.067 -0.020 RESID 34 (L): N 127.771 127.771 128.353 -0.582 RESID 34 (L): HA 4.889 4.889 4.886 0.003 RESID 34 (L): C 175.433 175.433 175.903 -0.470 RESID 34 (L): CA 54.015 54.015 53.879 0.136 RESID 34 (L): CB 44.427 44.427 43.419 1.008 RESID 34 (L): H 8.450 8.450 8.093 0.357 RESID 35 (V): N 125.904 125.904 127.647 -1.743 RESID 35 (V): HA 4.376 4.376 4.099 0.277 RESID 35 (V): C 175.098 175.098 174.874 0.224 RESID 35 (V): CA 61.301 61.301 61.131 0.170 RESID 35 (V): CB 34.190 34.190 31.956 2.234 RESID 35 (V): H 8.868 8.868 8.844 0.024 RESID 36 (R): N 127.282 127.282 129.166 -1.884 RESID 36 (R): HA 4.516 4.516 4.127 0.389 RESID 36 (R): C 175.068 175.068 175.559 -0.491 RESID 36 (R): CA 55.524 55.524 56.333 -0.809 RESID 36 (R): CB 31.603 31.603 29.956 1.647 RESID 36 (R): H 8.665 8.665 8.655 0.010 RESID 37 (E): N 124.628 124.628 123.372 1.256 RESID 37 (E): HA 4.398 4.398 4.028 0.370 RESID 37 (E): C 175.762 175.762 174.993 0.769 RESID 37 (E): CA 55.477 55.477 57.724 -2.247 RESID 37 (E): CB 31.724 31.724 29.337 2.387 RESID 37 (E): H 8.458 8.458 8.763 -0.305 RESID 38 (E): N 123.236 123.236 124.913 -1.677 RESID 38 (E): HA 4.028 4.028 4.223 -0.195 RESID 38 (E): C 177.354 177.354 176.867 0.487 RESID 38 (E): CA 57.924 57.924 55.859 2.065 RESID 38 (E): CB 29.270 29.270 28.902 0.368 RESID 38 (E): H 8.628 8.628 7.837 0.791 RESID 39 (G): N 111.764 111.764 116.851 -5.087 RESID 39 (G): C 173.954 173.954 174.643 -0.689 RESID 39 (G): CA 45.592 45.592 46.585 -0.993 RESID 39 (G): H 8.670 8.670 8.436 0.234 RESID 40 (R): N 118.313 118.313 121.241 -2.928 RESID 40 (R): HA 4.589 4.589 4.561 0.028 RESID 40 (R): C 175.874 175.874 174.747 1.127 RESID 40 (R): CA 54.585 54.585 56.407 -1.822 RESID 40 (R): CB 32.502 32.502 31.990 0.512 RESID 40 (R): H 7.905 7.905 7.874 0.031 RESID 41 (H): N 120.013 120.013 115.238 4.775 RESID 41 (H): HA 4.855 4.855 4.981 -0.126 RESID 41 (H): C 173.290 173.290 172.496 0.794 RESID 41 (H): CA 54.206 54.206 53.037 1.169 RESID 41 (H): CB 28.189 28.189 30.342 -2.153 RESID 41 (H): H 8.512 8.512 7.867 0.645 RESID 42 (P): HA 4.640 4.640 4.830 -0.190 RESID 42 (P): C 175.777 175.777 176.144 -0.367 RESID 42 (P): CA 63.520 63.520 63.002 0.518 RESID 42 (P): CB 32.493 32.493 32.091 0.402 RESID 43 (Q): N 120.474 120.474 124.226 -3.752 RESID 43 (Q): HA 4.597 4.597 4.502 0.095 RESID 43 (Q): C 173.963 173.963 174.887 -0.924 RESID 43 (Q): CA 54.484 54.484 54.371 0.113 RESID 43 (Q): CB 32.563 32.563 31.786 0.777 RESID 43 (Q): H 8.524 8.524 8.661 -0.137 RESID 44 (E): N 122.323 122.323 125.887 -3.564 RESID 44 (E): HA 5.087 5.087 4.304 0.783 RESID 44 (E): C 175.650 175.650 175.693 -0.043 RESID 44 (E): CA 55.435 55.435 56.386 -0.951 RESID 44 (E): CB 31.538 31.538 29.025 2.513 RESID 44 (E): H 8.751 8.751 8.911 -0.160 RESID 45 (H): N 122.818 122.818 125.535 -2.717 RESID 45 (H): HA 5.389 5.389 5.090 0.299 RESID 45 (H): C 174.918 174.918 174.395 0.523 RESID 45 (H): CA 53.158 53.158 54.590 -1.433 RESID 45 (H): CB 33.390 33.390 31.373 2.017 RESID 45 (H): H 9.202 9.202 8.707 0.495 RESID 46 (R): N 122.260 122.260 122.443 -0.183 RESID 46 (R): HA 5.217 5.217 5.176 0.041 RESID 46 (R): C 176.255 176.255 174.791 1.464 RESID 46 (R): CA 54.844 54.844 54.252 0.592 RESID 46 (R): CB 32.393 32.393 34.231 -1.838 RESID 46 (R): H 8.847 8.847 7.959 0.888 RESID 47 (G): N 114.135 114.135 108.578 5.557 RESID 47 (G): C 171.175 171.175 172.284 -1.109 RESID 47 (G): CA 47.672 47.672 46.085 1.587 RESID 47 (G): H 8.210 8.210 8.680 -0.470 RESID 48 (C): N 118.698 118.698 121.168 -2.470 RESID 48 (C): HA 5.192 5.192 5.832 -0.640 RESID 48 (C): C 173.522 173.522 175.431 -1.909 RESID 48 (C): CA 58.600 58.600 55.485 3.115 RESID 48 (C): CB 44.933 44.933 28.749 16.184 RESID 48 (C): H 8.322 8.322 8.328 -0.006 RESID 49 (G): N 112.213 112.213 112.244 -0.031 RESID 49 (G): C 170.413 170.413 173.182 -2.769 RESID 49 (G): CA 43.104 43.104 44.161 -1.057 RESID 49 (G): H 8.679 8.679 8.587 0.092 RESID 50 (N): N 115.420 115.420 123.569 -8.149 RESID 50 (N): HA 4.028 4.028 4.551 -0.523 RESID 50 (N): C 173.574 173.574 175.336 -1.762 RESID 50 (N): CA 54.381 54.381 54.019 0.362 RESID 50 (N): CB 42.721 42.721 39.167 3.554 RESID 50 (N): H 8.103 8.103 8.554 -0.451 RESID 51 (L): HA 4.655 4.655 4.481 0.174 RESID 51 (L): C 176.323 176.323 175.735 0.588 RESID 51 (L): CA 54.399 54.399 54.589 -0.190 RESID 51 (L): CB 45.606 45.606 41.973 3.633 RESID 52 (H): N 115.835 115.835 116.858 -1.023 RESID 52 (H): HA 4.987 4.987 4.865 0.122 RESID 52 (H): C 176.442 176.442 175.158 1.284 RESID 52 (H): CA 55.983 55.983 55.105 0.878 RESID 52 (H): CB 26.270 26.270 31.620 -5.350 RESID 52 (H): H 8.904 8.904 8.076 0.828 RESID 53 (R): N 124.169 124.169 127.177 -3.008 RESID 53 (R): HA 3.320 3.320 4.424 -1.104 RESID 53 (R): C 177.862 177.862 177.282 0.580 RESID 53 (R): CA 57.358 57.358 57.253 0.105 RESID 53 (R): CB 29.654 29.654 30.022 -0.368 RESID 53 (R): H 8.876 8.876 8.999 -0.123 RESID 54 (E): N 118.465 118.465 120.069 -1.604 RESID 54 (E): HA 4.033 4.033 4.414 -0.381 RESID 54 (E): C 177.704 177.704 178.218 -0.514 RESID 54 (E): CA 58.743 58.743 58.433 0.310 RESID 54 (E): CB 26.944 26.944 28.599 -1.655 RESID 54 (E): H 9.759 9.759 8.746 1.013 RESID 55 (L): N 120.238 120.238 118.246 1.992 RESID 55 (L): HA 4.056 4.056 4.296 -0.240 RESID 55 (L): C 177.601 177.601 176.130 1.471 RESID 55 (L): CA 55.882 55.882 55.793 0.089 RESID 55 (L): CB 41.225 41.225 41.785 -0.560 RESID 55 (L): H 7.351 7.351 7.438 -0.087 RESID 56 (C): N 115.234 115.234 112.905 2.329 RESID 56 (C): HA 4.261 4.261 4.662 -0.401 RESID 56 (C): C 175.060 175.060 173.124 1.936 RESID 56 (C): CA 55.883 55.883 57.682 -1.799 RESID 56 (C): CB 38.516 38.516 28.497 10.019 RESID 56 (C): H 7.640 7.640 7.498 0.142 RESID 57 (R): N 119.272 119.272 119.264 0.008 RESID 57 (R): HA 4.484 4.484 4.282 0.202 RESID 57 (R): C 176.114 176.114 174.147 1.967 RESID 57 (R): CA 55.323 55.323 56.049 -0.726 RESID 57 (R): CB 31.650 31.650 32.222 -0.572 RESID 57 (R): H 7.626 7.626 7.172 0.454 RESID 58 (G): N 108.813 108.813 113.368 -4.555 RESID 58 (G): C 173.663 173.663 173.620 0.043 RESID 58 (G): CA 45.357 45.357 45.653 -0.296 RESID 58 (G): H 8.139 8.139 8.746 -0.607 RESID 59 (R): N 121.042 121.042 120.288 0.754 RESID 59 (R): HA 4.756 4.756 4.872 -0.116 RESID 59 (R): C 174.784 174.784 173.352 1.432 RESID 59 (R): CA 53.834 53.834 53.356 0.478 RESID 59 (R): CB 30.716 30.716 31.788 -1.072 RESID 59 (R): H 8.216 8.216 8.536 -0.320 RESID 60 (P): HA 4.474 4.474 4.453 0.021 RESID 60 (P): C 176.726 176.726 176.467 0.259 RESID 60 (P): CA 63.849 63.849 63.591 0.258 RESID 60 (P): CB 31.909 31.909 31.755 0.154 RESID 61 (T): N 110.945 110.945 119.724 -8.779 RESID 61 (T): HA 4.426 4.426 4.367 0.059 RESID 61 (T): C 174.238 174.238 175.979 -1.741 RESID 61 (T): CA 61.219 61.219 60.971 0.248 RESID 61 (T): CB 70.449 70.449 69.643 0.806 RESID 61 (T): H 7.940 7.940 7.876 0.064 RESID 62 (E): N 119.936 119.936 120.924 -0.988 RESID 62 (E): HA 4.170 4.170 3.922 0.248 RESID 62 (E): C 175.889 175.889 175.927 -0.038 RESID 62 (E): CA 57.090 57.090 58.699 -1.609 RESID 62 (E): CB 30.109 30.109 29.564 0.545 RESID 62 (E): H 8.342 8.342 8.677 -0.335 RESID 63 (F): N 117.934 117.934 113.639 4.295 RESID 63 (F): HA 4.599 4.599 4.482 0.117 RESID 63 (F): C 175.367 175.367 173.851 1.516 RESID 63 (F): CA 58.150 58.150 56.925 1.225 RESID 63 (F): CB 39.511 39.511 38.203 1.308 RESID 63 (F): H 8.137 8.137 8.042 0.095 RESID 64 (V): N 120.294 120.294 116.289 4.005 RESID 64 (V): HA 4.383 4.383 4.610 -0.227 RESID 64 (V): C 174.649 174.649 174.218 0.431 RESID 64 (V): CA 62.287 62.287 59.343 2.945 RESID 64 (V): CB 33.405 33.405 34.347 -0.942 RESID 64 (V): H 7.792 7.792 7.733 0.059 RESID 65 (N): N 121.166 121.166 118.111 3.055 RESID 65 (N): HA 4.897 4.897 4.687 0.210 RESID 65 (N): C 173.716 173.716 173.486 0.230 RESID 65 (N): CA 52.908 52.908 52.781 0.127 RESID 65 (N): CB 40.357 40.357 40.411 -0.054 RESID 65 (N): H 8.455 8.455 8.264 0.191 RESID 66 (H): N 121.303 121.303 122.324 -1.021 RESID 66 (H): HA 5.051 5.051 5.929 -0.878 RESID 66 (H): C 172.730 172.730 174.148 -1.418 RESID 66 (H): CA 55.764 55.764 53.105 2.659 RESID 66 (H): CB 31.856 31.856 29.210 2.646 RESID 66 (H): H 8.128 8.128 7.815 0.313 RESID 67 (Y): N 125.626 125.626 126.728 -1.102 RESID 67 (Y): HA 4.937 4.937 4.937 0.000 RESID 67 (Y): C 174.178 174.178 173.745 0.433 RESID 67 (Y): CA 57.181 57.181 58.181 -1.000 RESID 67 (Y): CB 42.147 42.147 41.860 0.287 RESID 67 (Y): H 9.065 9.065 8.667 0.398 RESID 68 (C): N 123.801 123.801 119.675 4.126 RESID 68 (C): HA 5.799 5.799 5.664 0.135 RESID 68 (C): C 171.347 171.347 173.654 -2.307 RESID 68 (C): CA 51.895 51.895 55.147 -3.252 RESID 68 (C): CB 45.198 45.198 29.839 15.359 RESID 68 (C): H 7.902 7.902 7.244 0.658 RESID 69 (C): N 115.715 115.715 121.151 -5.436 RESID 69 (C): HA 4.782 4.782 4.616 0.166 RESID 69 (C): C 173.552 173.552 174.176 -0.624 RESID 69 (C): CA 54.996 54.996 58.812 -3.816 RESID 69 (C): CB 44.900 44.900 31.125 13.775 RESID 69 (C): H 8.843 8.843 8.893 -0.050 RESID 70 (D): N 120.487 120.487 123.707 -3.220 RESID 70 (D): HA 5.164 5.164 4.868 0.296 RESID 70 (D): C 174.507 174.507 174.384 0.123 RESID 70 (D): CA 54.827 54.827 54.880 -0.053 RESID 70 (D): CB 42.481 42.481 41.141 1.340 RESID 70 (D): H 8.531 8.531 8.709 -0.178 RESID 71 (S): N 113.179 113.179 113.981 -0.802 RESID 71 (S): HA 4.896 4.896 4.840 0.056 RESID 71 (S): C 173.387 173.387 173.359 0.028 RESID 71 (S): CA 57.709 57.709 57.584 0.125 RESID 71 (S): CB 66.587 66.587 66.619 -0.032 RESID 71 (S): H 7.641 7.641 7.629 0.012 RESID 72 (H): N 119.348 119.348 120.279 -0.931 RESID 72 (H): HA 4.538 4.538 4.594 -0.056 RESID 72 (H): C 176.173 176.173 176.230 -0.057 RESID 72 (H): CA 58.734 58.734 56.248 2.486 RESID 72 (H): CB 31.776 31.776 29.947 1.829 RESID 72 (H): H 8.308 8.308 8.845 -0.537 RESID 73 (L): N 123.124 123.124 118.705 4.419 RESID 73 (L): HA 3.768 3.768 3.963 -0.195 RESID 73 (L): C 178.572 178.572 177.056 1.516 RESID 73 (L): CA 56.602 56.602 55.440 1.162 RESID 73 (L): CB 40.002 40.002 39.217 0.785 RESID 73 (L): H 9.769 9.769 8.732 1.037 RESID 74 (C): N 116.789 116.789 119.331 -2.542 RESID 74 (C): HA 4.422 4.422 4.392 0.030 RESID 74 (C): C 174.644 174.644 176.192 -1.548 RESID 74 (C): CA 58.560 58.560 60.308 -1.748 RESID 74 (C): CB 44.268 44.268 27.871 16.397 RESID 74 (C): H 8.488 8.488 8.011 0.477 RESID 75 (N): N 118.193 118.193 117.727 0.466 RESID 75 (N): HA 4.418 4.418 4.837 -0.419 RESID 75 (N): C 175.216 175.216 176.038 -0.822 RESID 75 (N): CA 52.578 52.578 53.042 -0.464 RESID 75 (N): CB 37.613 37.613 37.544 0.069 RESID 75 (N): H 8.432 8.432 8.053 0.379 RESID 76 (H): N 120.329 120.329 121.191 -0.862 RESID 76 (H): HA 4.167 4.167 4.384 -0.217 RESID 76 (H): C 174.631 174.631 175.039 -0.408 RESID 76 (H): CA 59.328 59.328 59.605 -0.277 RESID 76 (H): CB 29.708 29.708 30.488 -0.780 RESID 76 (H): H 7.768 7.768 7.711 0.057 RESID 77 (N): N 115.167 115.167 115.800 -0.633 RESID 77 (N): HA 4.558 4.558 4.610 -0.052 RESID 77 (N): C 174.522 174.522 173.912 0.610 RESID 77 (N): CA 52.864 52.864 52.053 0.811 RESID 77 (N): CB 38.719 38.719 38.442 0.277 RESID 77 (N): H 8.457 8.457 7.848 0.609 RESID 78 (V): N 119.202 119.202 119.648 -0.446 RESID 78 (V): HA 3.843 3.843 4.224 -0.381 RESID 78 (V): C 174.709 174.709 174.278 0.431 RESID 78 (V): CA 62.643 62.643 60.135 2.508 RESID 78 (V): CB 33.309 33.309 34.282 -0.973 RESID 78 (V): H 6.691 6.691 7.184 -0.493 RESID 79 (S): HA 4.846 4.846 4.685 0.161 RESID 79 (S): C 174.082 174.082 173.528 0.554 RESID 79 (S): CA 56.222 56.222 57.594 -1.372 RESID 79 (S): CB 64.855 64.855 64.650 0.205 RESID 80 (L): N 126.815 126.815 123.825 2.990 RESID 80 (L): HA 4.360 4.360 4.643 -0.283 RESID 80 (L): C 176.897 176.897 174.966 1.931 RESID 80 (L): CA 54.300 54.300 54.612 -0.312 RESID 80 (L): CB 42.671 42.671 42.048 0.623 RESID 80 (L): H 9.623 9.623 8.540 1.083 RESID 81 (V): N 117.921 117.921 123.111 -5.190 RESID 81 (V): HA 3.944 3.944 4.179 -0.235 RESID 81 (V): C 175.889 175.889 175.349 0.540 RESID 81 (V): CA 62.536 62.536 61.692 0.844 RESID 81 (V): CB 32.869 32.869 32.728 0.141 RESID 81 (V): H 7.824 7.824 8.109 -0.285 RESID 82 (L): N 124.533 124.533 124.397 0.136 RESID 82 (L): HA 4.291 4.291 4.072 0.219 RESID 82 (L): C 177.197 177.197 175.875 1.322 RESID 82 (L): CA 55.131 55.131 56.514 -1.383 RESID 82 (L): CB 42.291 42.291 40.407 1.884 RESID 82 (L): H 8.059 8.059 8.768 -0.709 RESID 83 (E): N 120.926 120.926 118.333 2.593 RESID 83 (E): HA 4.182 4.182 4.313 -0.131 RESID 83 (E): C 175.897 175.897 175.276 0.621 RESID 83 (E): CA 56.515 56.515 56.525 -0.010 RESID 83 (E): CB 30.167 30.167 30.318 -0.151 RESID 83 (E): H 8.047 8.047 7.796 0.251 RESID 84 (A): N 124.350 124.350 121.315 3.035 RESID 84 (A): HA 4.304 4.304 3.990 0.314 RESID 84 (A): C 177.704 177.704 175.980 1.724 RESID 84 (A): CA 52.535 52.535 53.178 -0.643 RESID 84 (A): CB 19.334 19.334 17.166 2.168 RESID 84 (A): H 8.162 8.162 8.362 -0.200 RESID 85 (T): N 112.934 112.934 112.847 0.087 RESID 85 (T): HA 4.264 4.264 4.261 0.003 RESID 85 (T): C 174.231 174.231 174.666 -0.435 RESID 85 (T): CA 61.831 61.831 62.135 -0.304 RESID 85 (T): CB 69.955 69.955 68.758 1.197 RESID 85 (T): H 7.981 7.981 8.760 -0.779 RESID 86 (Q): N 123.516 123.516 119.827 3.689 RESID 86 (Q): HA 4.610 4.610 4.704 -0.094 RESID 86 (Q): C 173.352 173.352 173.851 -0.499 RESID 86 (Q): CA 53.606 53.606 56.515 -2.909 RESID 86 (Q): CB 29.094 29.094 28.789 0.305 RESID 86 (Q): H 8.217 8.217 7.566 0.651 RESID 88 (P): HA 4.413 4.413 4.648 -0.235 RESID 88 (P): C 176.930 176.930 177.505 -0.575 RESID 88 (P): CA 63.105 63.105 62.078 1.028 RESID 88 (P): CB 32.160 32.160 32.529 -0.369 RESID 89 (S): N 116.298 116.298 114.214 2.084 RESID 89 (S): HA 4.419 4.419 4.385 0.034 RESID 89 (S): C 174.469 174.469 175.316 -0.847 RESID 89 (S): CA 58.378 58.378 59.345 -0.967 RESID 89 (S): CB 63.995 63.995 62.722 1.273 RESID 89 (S): H 8.358 8.358 8.438 -0.080 RESID 90 (E): N 122.340 122.340 120.969 1.371 RESID 90 (E): HA 4.647 4.647 4.118 0.529 RESID 90 (E): C 175.971 175.971 176.959 -0.988 RESID 90 (E): CA 56.350 56.350 58.533 -2.183 RESID 90 (E): CB 30.349 30.349 30.129 0.220 RESID 90 (E): H 8.338 8.338 7.872 0.466 RESID 91 (Q): N 122.043 122.043 117.634 4.409 RESID 91 (Q): HA 4.603 4.603 4.706 -0.103 RESID 91 (Q): C 173.879 173.879 173.594 0.285 RESID 91 (Q): CA 53.624 53.624 52.171 1.453 RESID 91 (Q): CB 29.090 29.090 28.746 0.344 RESID 91 (Q): H 8.317 8.317 7.543 0.774 RESID 92 (P): HA 4.417 4.417 4.246 0.171 RESID 92 (P): C 177.488 177.488 176.532 0.956 RESID 92 (P): CA 63.383 63.383 63.398 -0.015 RESID 92 (P): CB 32.153 32.153 30.853 1.300 RESID 93 (G): N 109.201 109.201 112.771 -3.570 RESID 93 (G): C 174.619 174.619 172.023 2.596 RESID 93 (G): CA 45.343 45.343 45.220 0.123 RESID 93 (G): H 8.480 8.480 7.864 0.616 RESID 94 (T): N 112.828 112.828 115.633 -2.805 RESID 94 (T): HA 4.356 4.356 4.639 -0.283 RESID 94 (T): C 174.510 174.510 172.702 1.808 RESID 94 (T): CA 61.816 61.816 62.228 -0.412 RESID 94 (T): CB 69.913 69.913 70.056 -0.143 RESID 94 (T): H 8.044 8.044 8.190 -0.146 RESID 95 (D): N 122.173 122.173 126.346 -4.173 RESID 95 (D): HA 4.606 4.606 4.973 -0.367 RESID 95 (D): C 176.584 176.584 174.625 1.959 RESID 95 (D): CA 54.631 54.631 52.811 1.820 RESID 95 (D): CB 41.067 41.067 43.578 -2.511 RESID 95 (D): H 8.413 8.413 8.425 -0.012 RESID 96 (G): N 109.220 109.220 107.317 1.903 RESID 96 (G): C 173.454 173.454 173.391 0.063 RESID 96 (G): CA 45.665 45.665 45.078 0.587 RESID 96 (G): H 8.290 8.290 8.122 0.168 N HA C CA CB H RESID 3 (V): 3.096 -0.174 1.581 0.681 1.223 0.684 RESID 4 (K): 8.986 0.513 0.511 -2.711 1.978 0.973 RESID 5 (P): ----- -0.117 1.133 -0.524 1.291 ----- RESID 6 (S): 1.632 0.168 -0.813 -0.269 -0.142 0.500 RESID 7 (R): -0.377 0.350 -1.070 -1.855 2.050 0.384 RESID 8 (G): 0.220 ----- -1.421 -0.620 ----- -0.221 RESID 9 (P): ----- -0.046 1.240 0.361 0.794 ----- RESID 10 (L): -6.133 -0.517 -0.602 0.566 2.080 -0.351 RESID 11 (V): -6.488 0.175 -1.537 -1.226 1.907 1.164 RESID 12 (T): -2.833 -0.446 -0.641 -0.338 -0.604 0.320 RESID 13 (C): 1.764 -0.004 0.953 -6.033 11.103 0.956 RESID 14 (T): 3.210 -0.325 -1.712 2.026 -0.111 0.248 RESID 15 (C): 3.767 -0.750 -0.106 -0.582 5.806 -0.443 RESID 16 (E): 2.256 0.053 -2.100 0.025 -0.126 0.201 RESID 17 (S): 5.702 0.570 0.811 -2.591 1.796 -0.507 RESID 18 (P): ----- -0.137 0.010 0.583 -0.036 ----- RESID 19 (H): -1.497 -0.112 1.005 -0.218 -0.868 0.354 RESID 20 (C): 1.185 -0.226 -0.035 0.534 13.817 -0.419 RESID 21 (K): -0.772 0.142 -0.262 0.558 1.388 0.011 RESID 22 (G): 1.998 ----- -1.423 0.175 ----- 0.337 RESID 23 (P): ----- 0.321 1.523 0.244 0.743 ----- RESID 24 (T): 0.418 0.350 -0.221 -1.112 1.336 -0.164 RESID 25 (C): -3.096 0.037 -1.304 -4.330 15.512 0.417 RESID 26 (R): -4.529 1.048 0.957 -2.181 1.895 -0.374 RESID 27 (G): -1.718 ----- -2.795 0.529 ----- 0.283 RESID 28 (A): 0.688 -0.656 1.256 3.523 -1.795 0.149 RESID 29 (W): -0.969 -0.166 -0.728 3.544 0.041 0.615 RESID 30 (C): -5.054 0.323 1.249 -7.128 11.479 0.519 RESID 31 (T): -8.473 0.131 3.118 -0.258 1.367 -0.321 RESID 32 (V): 2.929 -0.613 -0.369 4.710 -0.308 -0.484 RESID 33 (V): 6.365 -0.382 -0.475 -0.088 0.917 -0.020 RESID 34 (L): -0.582 0.003 -0.470 0.136 1.008 0.357 RESID 35 (V): -1.743 0.277 0.224 0.170 2.234 0.024 RESID 36 (R): -1.884 0.389 -0.491 -0.809 1.647 0.010 RESID 37 (E): 1.256 0.370 0.769 -2.247 2.387 -0.305 RESID 38 (E): -1.677 -0.195 0.487 2.065 0.368 0.791 RESID 39 (G): -5.087 ----- -0.689 -0.993 ----- 0.234 RESID 40 (R): -2.928 0.028 1.127 -1.822 0.512 0.031 RESID 41 (H): 4.775 -0.126 0.794 1.169 -2.153 0.645 RESID 42 (P): ----- -0.190 -0.367 0.518 0.402 ----- RESID 43 (Q): -3.752 0.095 -0.924 0.113 0.777 -0.137 RESID 44 (E): -3.564 0.783 -0.043 -0.951 2.513 -0.160 RESID 45 (H): -2.717 0.299 0.523 -1.433 2.017 0.495 RESID 46 (R): -0.183 0.041 1.464 0.592 -1.838 0.888 RESID 47 (G): 5.557 ----- -1.109 1.587 ----- -0.470 RESID 48 (C): -2.470 -0.640 -1.909 3.115 16.184 -0.006 RESID 49 (G): -0.031 ----- -2.769 -1.057 ----- 0.092 RESID 50 (N): -8.149 -0.523 -1.762 0.362 3.554 -0.451 RESID 51 (L): ----- 0.174 0.588 -0.190 3.633 ----- RESID 52 (H): -1.023 0.122 1.284 0.878 -5.350 0.828 RESID 53 (R): -3.008 -1.104 0.580 0.105 -0.368 -0.123 RESID 54 (E): -1.604 -0.381 -0.514 0.310 -1.655 1.013 RESID 55 (L): 1.992 -0.240 1.471 0.089 -0.560 -0.087 RESID 56 (C): 2.329 -0.401 1.936 -1.799 10.019 0.142 RESID 57 (R): 0.008 0.202 1.967 -0.726 -0.572 0.454 RESID 58 (G): -4.555 ----- 0.043 -0.296 ----- -0.607 RESID 59 (R): 0.754 -0.116 1.432 0.478 -1.072 -0.320 RESID 60 (P): ----- 0.021 0.259 0.258 0.154 ----- RESID 61 (T): -8.779 0.059 -1.741 0.248 0.806 0.064 RESID 62 (E): -0.988 0.248 -0.038 -1.609 0.545 -0.335 RESID 63 (F): 4.295 0.117 1.516 1.225 1.308 0.095 RESID 64 (V): 4.005 -0.227 0.431 2.945 -0.942 0.059 RESID 65 (N): 3.055 0.210 0.230 0.127 -0.054 0.191 RESID 66 (H): -1.021 -0.878 -1.418 2.659 2.646 0.313 RESID 67 (Y): -1.102 0.000 0.433 -1.000 0.287 0.398 RESID 68 (C): 4.126 0.135 -2.307 -3.252 15.359 0.658 RESID 69 (C): -5.436 0.166 -0.624 -3.816 13.775 -0.050 RESID 70 (D): -3.220 0.296 0.123 -0.053 1.340 -0.178 RESID 71 (S): -0.802 0.056 0.028 0.125 -0.032 0.012 RESID 72 (H): -0.931 -0.056 -0.057 2.486 1.829 -0.537 RESID 73 (L): 4.419 -0.195 1.516 1.162 0.785 1.037 RESID 74 (C): -2.542 0.030 -1.548 -1.748 16.397 0.477 RESID 75 (N): 0.466 -0.419 -0.822 -0.464 0.069 0.379 RESID 76 (H): -0.862 -0.217 -0.408 -0.277 -0.780 0.057 RESID 77 (N): -0.633 -0.052 0.610 0.811 0.277 0.609 RESID 78 (V): -0.446 -0.381 0.431 2.508 -0.973 -0.493 RESID 79 (S): ----- 0.161 0.554 -1.372 0.205 ----- RESID 80 (L): 2.990 -0.283 1.931 -0.312 0.623 1.083 RESID 81 (V): -5.190 -0.235 0.540 0.844 0.141 -0.285 RESID 82 (L): 0.136 0.219 1.322 -1.383 1.884 -0.709 RESID 83 (E): 2.593 -0.131 0.621 -0.010 -0.151 0.251 RESID 84 (A): 3.035 0.314 1.724 -0.643 2.168 -0.200 RESID 85 (T): 0.087 0.003 -0.435 -0.304 1.197 -0.779 RESID 86 (Q): 3.689 -0.094 -0.499 -2.909 0.305 0.651 RESID 88 (P): ----- -0.235 -0.575 1.028 -0.369 ----- RESID 89 (S): 2.084 0.034 -0.847 -0.967 1.273 -0.080 RESID 90 (E): 1.371 0.529 -0.988 -2.183 0.220 0.466 RESID 91 (Q): 4.409 -0.103 0.285 1.453 0.344 0.774 RESID 92 (P): ----- 0.171 0.956 -0.015 1.300 ----- RESID 93 (G): -3.570 ----- 2.596 0.123 ----- 0.616 RESID 94 (T): -2.805 -0.283 1.808 -0.412 -0.143 -0.146 RESID 95 (D): -4.173 -0.367 1.959 1.820 -2.511 -0.012 RESID 96 (G): 1.903 ----- 0.063 0.587 ----- 0.168 DATA CS_STAT_INFO N RMS: 3.519 ppm Count: 83 Average Difference: 0.311 +/- 3.527 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 103 Average Difference: 0.067 +/- 0.403 ppm DATA CS_STAT_INFO C RMS: 1.199 ppm Count: 94 Average Difference: -0.103 +/- 1.201 ppm DATA CS_STAT_INFO CA RMS: 1.827 ppm Count: 94 Average Difference: 0.185 +/- 1.828 ppm DATA CS_STAT_INFO CB RMS: 4.785 ppm Count: 85 Average Difference: -1.971 +/- 4.387 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 83 Average Difference: -0.153 +/- 0.461 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.409 4.409 4.442 -0.033 RESID 2 (P): C 176.726 176.726 176.898 -0.172 RESID 2 (P): CA 63.021 63.021 62.730 0.291 RESID 2 (P): CB 32.135 32.135 32.204 -0.069 RESID 3 (V): N 120.494 120.494 112.257 8.237 RESID 3 (V): HA 3.994 3.994 3.648 0.346 RESID 3 (V): C 175.979 175.979 175.320 0.659 RESID 3 (V): CA 62.467 62.467 62.727 -0.260 RESID 3 (V): CB 32.545 32.545 30.298 2.247 RESID 3 (V): H 8.140 8.140 8.347 -0.207 RESID 4 (K): N 126.411 126.411 119.413 6.998 RESID 4 (K): HA 4.584 4.584 4.444 0.140 RESID 4 (K): C 174.350 174.350 174.933 -0.583 RESID 4 (K): CA 54.055 54.055 54.485 -0.430 RESID 4 (K): CB 32.579 32.579 31.417 1.162 RESID 4 (K): H 8.276 8.276 7.818 0.458 RESID 5 (P): HA 4.425 4.425 4.225 0.200 RESID 5 (P): C 176.929 176.929 175.191 1.738 RESID 5 (P): CA 63.195 63.195 64.509 -1.314 RESID 5 (P): CB 32.088 32.088 29.562 2.526 RESID 6 (S): N 115.564 115.564 114.201 1.363 RESID 6 (S): HA 4.379 4.379 3.918 0.461 RESID 6 (S): C 174.458 174.458 173.616 0.842 RESID 6 (S): CA 58.418 58.418 59.951 -1.533 RESID 6 (S): CB 63.981 63.981 63.285 0.696 RESID 6 (S): H 8.283 8.283 8.437 -0.154 RESID 7 (R): N 122.599 122.599 119.890 2.709 RESID 7 (R): HA 4.424 4.424 4.432 -0.008 RESID 7 (R): C 176.216 176.216 177.220 -1.004 RESID 7 (R): CA 56.083 56.083 56.844 -0.761 RESID 7 (R): CB 31.142 31.142 32.009 -0.867 RESID 7 (R): H 8.321 8.321 8.389 -0.068 RESID 8 (G): N 110.092 110.092 110.131 -0.039 RESID 8 (G): C 171.536 171.536 173.318 -1.782 RESID 8 (G): CA 44.474 44.474 45.642 -1.167 RESID 8 (G): H 8.248 8.248 8.189 0.059 RESID 9 (P): HA 4.425 4.425 4.238 0.187 RESID 9 (P): C 176.675 176.675 175.523 1.152 RESID 9 (P): CA 63.200 63.200 63.485 -0.285 RESID 9 (P): CB 32.242 32.242 32.083 0.159 RESID 10 (L): N 120.335 120.335 120.002 0.333 RESID 10 (L): HA 4.515 4.515 5.197 -0.682 RESID 10 (L): C 176.413 176.413 176.195 0.218 RESID 10 (L): CA 54.400 54.400 53.822 0.578 RESID 10 (L): CB 43.946 43.946 44.401 -0.456 RESID 10 (L): H 8.018 8.018 8.264 -0.246 RESID 11 (V): N 120.543 120.543 125.382 -4.839 RESID 11 (V): HA 4.455 4.455 4.429 0.026 RESID 11 (V): C 174.141 174.141 175.649 -1.508 RESID 11 (V): CA 60.268 60.268 61.078 -0.810 RESID 11 (V): CB 35.006 35.006 34.593 0.413 RESID 11 (V): H 9.111 9.111 8.236 0.875 RESID 12 (T): N 120.707 120.707 124.395 -3.688 RESID 12 (T): HA 4.883 4.883 5.317 -0.434 RESID 12 (T): C 173.103 173.103 174.219 -1.116 RESID 12 (T): CA 62.760 62.760 63.495 -0.736 RESID 12 (T): CB 69.037 69.037 69.956 -0.919 RESID 12 (T): H 8.886 8.886 8.614 0.272 RESID 13 (C): N 124.651 124.651 124.767 -0.116 RESID 13 (C): HA 4.882 4.882 4.903 -0.021 RESID 13 (C): C 174.463 174.463 174.509 -0.046 RESID 13 (C): CA 52.122 52.122 58.320 -6.198 RESID 13 (C): CB 42.407 42.407 31.735 10.671 RESID 13 (C): H 9.165 9.165 8.391 0.774 RESID 14 (T): N 121.496 121.496 117.561 3.935 RESID 14 (T): HA 4.001 4.001 4.197 -0.196 RESID 14 (T): C 172.453 172.453 173.970 -1.517 RESID 14 (T): CA 66.024 66.024 64.896 1.128 RESID 14 (T): CB 69.319 69.319 69.222 0.098 RESID 14 (T): H 8.931 8.931 8.631 0.300 RESID 15 (C): N 129.296 129.296 125.958 3.338 RESID 15 (C): HA 5.034 5.034 5.780 -0.746 RESID 15 (C): C 174.111 174.111 173.278 0.833 RESID 15 (C): CA 57.007 57.007 56.922 0.085 RESID 15 (C): CB 37.153 37.153 31.301 5.852 RESID 15 (C): H 8.227 8.227 8.254 -0.027 RESID 16 (E): N 127.625 127.625 122.971 4.654 RESID 16 (E): HA 4.513 4.513 4.541 -0.028 RESID 16 (E): C 173.185 173.185 174.993 -1.808 RESID 16 (E): CA 56.082 56.082 56.330 -0.248 RESID 16 (E): CB 32.050 32.050 30.643 1.407 RESID 16 (E): H 9.106 9.106 8.378 0.728 RESID 17 (S): N 123.384 123.384 116.271 7.113 RESID 17 (S): HA 4.503 4.503 4.093 0.410 RESID 17 (S): C 172.946 172.946 171.789 1.157 RESID 17 (S): CA 57.341 57.341 59.901 -2.560 RESID 17 (S): CB 63.379 63.379 61.581 1.798 RESID 17 (S): H 7.770 7.770 8.679 -0.909 RESID 18 (P): HA 4.352 4.352 4.470 -0.118 RESID 18 (P): C 176.600 176.600 176.815 -0.215 RESID 18 (P): CA 64.427 64.427 63.728 0.699 RESID 18 (P): CB 32.007 32.007 32.069 -0.062 RESID 19 (H): N 113.110 113.110 114.951 -1.841 RESID 19 (H): HA 4.678 4.678 4.785 -0.107 RESID 19 (H): C 175.396 175.396 174.611 0.785 RESID 19 (H): CA 55.029 55.029 55.953 -0.924 RESID 19 (H): CB 29.408 29.408 30.079 -0.671 RESID 19 (H): H 7.898 7.898 8.112 -0.214 RESID 20 (C): N 119.283 119.283 116.665 2.618 RESID 20 (C): HA 4.364 4.364 4.627 -0.263 RESID 20 (C): C 174.956 174.956 173.876 1.080 RESID 20 (C): CA 57.764 57.764 57.505 0.258 RESID 20 (C): CB 42.002 42.002 31.599 10.403 RESID 20 (C): H 7.305 7.305 7.564 -0.259 RESID 21 (K): N 124.199 124.199 120.884 3.315 RESID 21 (K): HA 4.403 4.403 4.351 0.052 RESID 21 (K): C 175.650 175.650 176.571 -0.921 RESID 21 (K): CA 56.112 56.112 56.020 0.092 RESID 21 (K): CB 32.166 32.166 32.195 -0.029 RESID 21 (K): H 8.851 8.851 8.711 0.140 RESID 22 (G): N 108.943 108.943 106.988 1.955 RESID 22 (G): C 171.467 171.467 172.926 -1.459 RESID 22 (G): CA 44.437 44.437 45.308 -0.871 RESID 22 (G): H 7.768 7.768 7.825 -0.057 RESID 23 (P): HA 4.814 4.814 4.541 0.273 RESID 23 (P): C 177.578 177.578 175.907 1.671 RESID 23 (P): CA 64.210 64.210 64.365 -0.156 RESID 23 (P): CB 32.385 32.385 32.546 -0.161 RESID 24 (T): N 108.931 108.931 107.660 1.271 RESID 24 (T): HA 5.358 5.358 4.942 0.416 RESID 24 (T): C 173.043 173.043 173.727 -0.684 RESID 24 (T): CA 59.041 59.041 59.761 -0.720 RESID 24 (T): CB 73.255 73.255 72.064 1.191 RESID 24 (T): H 7.599 7.599 7.972 -0.373 RESID 25 (C): N 115.152 115.152 115.847 -0.695 RESID 25 (C): HA 4.866 4.866 4.775 0.091 RESID 25 (C): C 171.952 171.952 173.520 -1.568 RESID 25 (C): CA 53.487 53.487 57.798 -4.311 RESID 25 (C): CB 46.385 46.385 30.820 15.565 RESID 25 (C): H 8.872 8.872 8.573 0.299 RESID 26 (R): N 119.551 119.551 124.413 -4.862 RESID 26 (R): HA 5.577 5.577 4.423 1.154 RESID 26 (R): C 176.621 176.621 176.175 0.446 RESID 26 (R): CA 54.125 54.125 56.404 -2.279 RESID 26 (R): CB 32.588 32.588 30.529 2.059 RESID 26 (R): H 8.481 8.481 8.654 -0.173 RESID 27 (G): N 111.192 111.192 111.100 0.092 RESID 27 (G): C 170.250 170.250 172.765 -2.515 RESID 27 (G): CA 45.133 45.133 45.175 -0.042 RESID 27 (G): H 8.866 8.866 8.511 0.355 RESID 28 (A): N 123.763 123.763 120.894 2.869 RESID 28 (A): HA 4.413 4.413 4.848 -0.435 RESID 28 (A): C 177.525 177.525 175.969 1.556 RESID 28 (A): CA 54.717 54.717 51.783 2.934 RESID 28 (A): CB 19.214 19.214 20.877 -1.663 RESID 28 (A): H 7.732 7.732 8.577 -0.845 RESID 29 (W): N 112.576 112.576 114.350 -1.774 RESID 29 (W): HA 4.640 4.640 4.743 -0.103 RESID 29 (W): C 172.901 172.901 173.342 -0.441 RESID 29 (W): CA 57.762 57.762 53.722 4.040 RESID 29 (W): CB 29.606 29.606 29.256 0.350 RESID 29 (W): H 7.830 7.830 7.315 0.515 RESID 30 (C): N 116.421 116.421 120.798 -4.377 RESID 30 (C): HA 5.894 5.894 5.443 0.451 RESID 30 (C): C 176.719 176.719 175.097 1.622 RESID 30 (C): CA 51.697 51.697 58.675 -6.978 RESID 30 (C): CB 38.255 38.255 27.366 10.889 RESID 30 (C): H 9.319 9.319 8.932 0.387 RESID 31 (T): N 110.073 110.073 117.119 -7.046 RESID 31 (T): HA 5.917 5.917 5.392 0.525 RESID 31 (T): C 177.249 177.249 174.110 3.139 RESID 31 (T): CA 59.845 59.845 60.363 -0.518 RESID 31 (T): CB 72.586 72.586 70.651 1.935 RESID 31 (T): H 8.936 8.936 9.298 -0.362 RESID 32 (V): N 122.685 122.685 122.533 0.152 RESID 32 (V): HA 4.762 4.762 4.867 -0.105 RESID 32 (V): C 173.813 173.813 174.250 -0.437 RESID 32 (V): CA 63.719 63.719 59.785 3.934 RESID 32 (V): CB 34.872 34.872 34.517 0.355 RESID 32 (V): H 8.841 8.841 9.343 -0.502 RESID 33 (V): N 124.915 124.915 120.080 4.835 RESID 33 (V): HA 4.787 4.787 4.933 -0.146 RESID 33 (V): C 174.014 174.014 174.285 -0.271 RESID 33 (V): CA 60.462 60.462 60.874 -0.412 RESID 33 (V): CB 35.688 35.688 34.406 1.282 RESID 33 (V): H 9.047 9.047 8.779 0.268 RESID 34 (L): N 127.771 127.771 129.027 -1.256 RESID 34 (L): HA 4.889 4.889 4.741 0.148 RESID 34 (L): C 175.433 175.433 175.928 -0.495 RESID 34 (L): CA 54.015 54.015 53.878 0.137 RESID 34 (L): CB 44.427 44.427 42.481 1.946 RESID 34 (L): H 8.450 8.450 8.092 0.358 RESID 35 (V): N 125.904 125.904 129.481 -3.577 RESID 35 (V): HA 4.376 4.376 4.047 0.329 RESID 35 (V): C 175.098 175.098 175.556 -0.458 RESID 35 (V): CA 61.301 61.301 61.817 -0.516 RESID 35 (V): CB 34.190 34.190 30.216 3.974 RESID 35 (V): H 8.868 8.868 8.962 -0.094 RESID 36 (R): N 127.282 127.282 129.023 -1.741 RESID 36 (R): HA 4.516 4.516 4.432 0.084 RESID 36 (R): C 175.068 175.068 176.207 -1.139 RESID 36 (R): CA 55.524 55.524 55.903 -0.379 RESID 36 (R): CB 31.603 31.603 29.275 2.328 RESID 36 (R): H 8.665 8.665 8.072 0.593 RESID 37 (E): N 124.628 124.628 124.410 0.218 RESID 37 (E): HA 4.398 4.398 4.189 0.209 RESID 37 (E): C 175.762 175.762 176.645 -0.883 RESID 37 (E): CA 55.477 55.477 56.112 -0.635 RESID 37 (E): CB 31.724 31.724 30.453 1.271 RESID 37 (E): H 8.458 8.458 8.750 -0.292 RESID 38 (E): N 123.236 123.236 120.738 2.498 RESID 38 (E): HA 4.028 4.028 3.916 0.112 RESID 38 (E): C 177.354 177.354 176.722 0.632 RESID 38 (E): CA 57.924 57.924 57.708 0.216 RESID 38 (E): CB 29.270 29.270 28.513 0.757 RESID 38 (E): H 8.628 8.628 8.631 -0.003 RESID 39 (G): N 111.764 111.764 114.226 -2.462 RESID 39 (G): C 173.954 173.954 173.820 0.134 RESID 39 (G): CA 45.592 45.592 45.130 0.462 RESID 39 (G): H 8.670 8.670 8.007 0.663 RESID 40 (R): N 118.313 118.313 118.669 -0.356 RESID 40 (R): HA 4.589 4.589 4.241 0.348 RESID 40 (R): C 175.874 175.874 174.625 1.249 RESID 40 (R): CA 54.585 54.585 56.642 -2.057 RESID 40 (R): CB 32.502 32.502 30.520 1.982 RESID 40 (R): H 7.905 7.905 7.801 0.104 RESID 41 (H): N 120.013 120.013 122.503 -2.490 RESID 41 (H): HA 4.855 4.855 4.544 0.311 RESID 41 (H): C 173.290 173.290 173.573 -0.283 RESID 41 (H): CA 54.206 54.206 55.073 -0.867 RESID 41 (H): CB 28.189 28.189 29.477 -1.288 RESID 41 (H): H 8.512 8.512 7.964 0.548 RESID 42 (P): HA 4.640 4.640 4.543 0.097 RESID 42 (P): C 175.777 175.777 175.866 -0.089 RESID 42 (P): CA 63.520 63.520 62.739 0.781 RESID 42 (P): CB 32.493 32.493 31.979 0.514 RESID 43 (Q): N 120.474 120.474 124.397 -3.923 RESID 43 (Q): HA 4.597 4.597 4.480 0.117 RESID 43 (Q): C 173.963 173.963 174.293 -0.330 RESID 43 (Q): CA 54.484 54.484 54.238 0.246 RESID 43 (Q): CB 32.563 32.563 31.663 0.900 RESID 43 (Q): H 8.524 8.524 8.694 -0.170 RESID 44 (E): N 122.323 122.323 126.334 -4.011 RESID 44 (E): HA 5.087 5.087 4.190 0.897 RESID 44 (E): C 175.650 175.650 175.222 0.428 RESID 44 (E): CA 55.435 55.435 55.906 -0.471 RESID 44 (E): CB 31.538 31.538 29.778 1.760 RESID 44 (E): H 8.751 8.751 8.740 0.011 RESID 45 (H): N 122.818 122.818 125.771 -2.953 RESID 45 (H): HA 5.389 5.389 5.190 0.199 RESID 45 (H): C 174.918 174.918 173.956 0.962 RESID 45 (H): CA 53.158 53.158 54.608 -1.450 RESID 45 (H): CB 33.390 33.390 32.414 0.976 RESID 45 (H): H 9.202 9.202 8.827 0.375 RESID 46 (R): N 122.260 122.260 121.104 1.156 RESID 46 (R): HA 5.217 5.217 5.242 -0.025 RESID 46 (R): C 176.255 176.255 174.692 1.563 RESID 46 (R): CA 54.844 54.844 54.266 0.578 RESID 46 (R): CB 32.393 32.393 34.548 -2.155 RESID 46 (R): H 8.847 8.847 8.072 0.775 RESID 47 (G): N 114.135 114.135 107.656 6.479 RESID 47 (G): C 171.175 171.175 172.218 -1.043 RESID 47 (G): CA 47.672 47.672 45.967 1.705 RESID 47 (G): H 8.210 8.210 8.487 -0.277 RESID 48 (C): N 118.698 118.698 120.516 -1.818 RESID 48 (C): HA 5.192 5.192 5.587 -0.395 RESID 48 (C): C 173.522 173.522 175.655 -2.133 RESID 48 (C): CA 58.600 58.600 56.224 2.376 RESID 48 (C): CB 44.933 44.933 28.679 16.254 RESID 48 (C): H 8.322 8.322 8.158 0.164 RESID 49 (G): N 112.213 112.213 111.211 1.002 RESID 49 (G): C 170.413 170.413 173.792 -3.379 RESID 49 (G): CA 43.104 43.104 45.385 -2.280 RESID 49 (G): H 8.679 8.679 9.136 -0.457 RESID 50 (N): N 115.420 115.420 117.741 -2.321 RESID 50 (N): HA 4.028 4.028 4.153 -0.125 RESID 50 (N): C 173.574 173.574 176.430 -2.856 RESID 50 (N): CA 54.381 54.381 55.216 -0.835 RESID 50 (N): CB 42.721 42.721 36.641 6.080 RESID 50 (N): H 8.103 8.103 7.824 0.279 RESID 51 (L): HA 4.655 4.655 4.331 0.324 RESID 51 (L): C 176.323 176.323 177.567 -1.244 RESID 51 (L): CA 54.399 54.399 56.182 -1.783 RESID 51 (L): CB 45.606 45.606 41.627 3.979 RESID 52 (H): N 115.835 115.835 117.897 -2.062 RESID 52 (H): HA 4.987 4.987 4.641 0.346 RESID 52 (H): C 176.442 176.442 175.950 0.492 RESID 52 (H): CA 55.983 55.983 56.239 -0.255 RESID 52 (H): CB 26.270 26.270 28.897 -2.627 RESID 52 (H): H 8.904 8.904 7.828 1.076 RESID 53 (R): N 124.169 124.169 126.667 -2.498 RESID 53 (R): HA 3.320 3.320 4.264 -0.944 RESID 53 (R): C 177.862 177.862 177.443 0.419 RESID 53 (R): CA 57.358 57.358 57.971 -0.613 RESID 53 (R): CB 29.654 29.654 30.168 -0.514 RESID 53 (R): H 8.876 8.876 8.250 0.626 RESID 54 (E): N 118.465 118.465 119.652 -1.187 RESID 54 (E): HA 4.033 4.033 4.291 -0.258 RESID 54 (E): C 177.704 177.704 177.779 -0.075 RESID 54 (E): CA 58.743 58.743 58.539 0.204 RESID 54 (E): CB 26.944 26.944 28.575 -1.631 RESID 54 (E): H 9.759 9.759 8.810 0.949 RESID 55 (L): N 120.238 120.238 118.047 2.191 RESID 55 (L): HA 4.056 4.056 4.279 -0.223 RESID 55 (L): C 177.601 177.601 176.434 1.167 RESID 55 (L): CA 55.882 55.882 55.634 0.248 RESID 55 (L): CB 41.225 41.225 42.017 -0.792 RESID 55 (L): H 7.351 7.351 7.445 -0.094 RESID 56 (C): N 115.234 115.234 115.999 -0.765 RESID 56 (C): HA 4.261 4.261 4.341 -0.080 RESID 56 (C): C 175.060 175.060 173.242 1.818 RESID 56 (C): CA 55.883 55.883 57.145 -1.262 RESID 56 (C): CB 38.516 38.516 27.407 11.109 RESID 56 (C): H 7.640 7.640 7.417 0.223 RESID 57 (R): N 119.272 119.272 119.486 -0.214 RESID 57 (R): HA 4.484 4.484 4.304 0.180 RESID 57 (R): C 176.114 176.114 174.062 2.052 RESID 57 (R): CA 55.323 55.323 56.414 -1.091 RESID 57 (R): CB 31.650 31.650 32.267 -0.617 RESID 57 (R): H 7.626 7.626 7.120 0.506 RESID 58 (G): N 108.813 108.813 112.912 -4.099 RESID 58 (G): C 173.663 173.663 173.402 0.261 RESID 58 (G): CA 45.357 45.357 45.993 -0.637 RESID 58 (G): H 8.139 8.139 8.547 -0.408 RESID 59 (R): N 121.042 121.042 122.143 -1.101 RESID 59 (R): HA 4.756 4.756 4.913 -0.157 RESID 59 (R): C 174.784 174.784 173.434 1.350 RESID 59 (R): CA 53.834 53.834 52.976 0.858 RESID 59 (R): CB 30.716 30.716 31.799 -1.083 RESID 59 (R): H 8.216 8.216 8.438 -0.222 RESID 60 (P): HA 4.474 4.474 4.467 0.007 RESID 60 (P): C 176.726 176.726 175.763 0.963 RESID 60 (P): CA 63.849 63.849 63.093 0.756 RESID 60 (P): CB 31.909 31.909 30.953 0.956 RESID 61 (T): N 110.945 110.945 115.715 -4.770 RESID 61 (T): HA 4.426 4.426 4.468 -0.042 RESID 61 (T): C 174.238 174.238 173.896 0.342 RESID 61 (T): CA 61.219 61.219 59.698 1.521 RESID 61 (T): CB 70.449 70.449 70.677 -0.228 RESID 61 (T): H 7.940 7.940 7.584 0.356 RESID 62 (E): N 119.936 119.936 118.732 1.204 RESID 62 (E): HA 4.170 4.170 4.325 -0.155 RESID 62 (E): C 175.889 175.889 177.465 -1.576 RESID 62 (E): CA 57.090 57.090 57.225 -0.135 RESID 62 (E): CB 30.109 30.109 30.052 0.057 RESID 62 (E): H 8.342 8.342 8.383 -0.041 RESID 63 (F): N 117.934 117.934 114.207 3.727 RESID 63 (F): HA 4.599 4.599 4.490 0.109 RESID 63 (F): C 175.367 175.367 174.404 0.963 RESID 63 (F): CA 58.150 58.150 57.103 1.047 RESID 63 (F): CB 39.511 39.511 37.947 1.564 RESID 63 (F): H 8.137 8.137 7.382 0.755 RESID 64 (V): N 120.294 120.294 120.354 -0.060 RESID 64 (V): HA 4.383 4.383 4.094 0.289 RESID 64 (V): C 174.649 174.649 173.016 1.633 RESID 64 (V): CA 62.287 62.287 61.414 0.873 RESID 64 (V): CB 33.405 33.405 33.292 0.113 RESID 64 (V): H 7.792 7.792 6.963 0.829 RESID 65 (N): N 121.166 121.166 126.668 -5.502 RESID 65 (N): HA 4.897 4.897 4.761 0.136 RESID 65 (N): C 173.716 173.716 173.362 0.354 RESID 65 (N): CA 52.908 52.908 51.682 1.226 RESID 65 (N): CB 40.357 40.357 40.198 0.159 RESID 65 (N): H 8.455 8.455 8.011 0.444 RESID 66 (H): N 121.303 121.303 121.521 -0.218 RESID 66 (H): HA 5.051 5.051 5.674 -0.623 RESID 66 (H): C 172.730 172.730 174.104 -1.374 RESID 66 (H): CA 55.764 55.764 53.621 2.143 RESID 66 (H): CB 31.856 31.856 29.590 2.266 RESID 66 (H): H 8.128 8.128 7.700 0.428 RESID 67 (Y): N 125.626 125.626 126.174 -0.548 RESID 67 (Y): HA 4.937 4.937 4.782 0.155 RESID 67 (Y): C 174.178 174.178 173.798 0.380 RESID 67 (Y): CA 57.181 57.181 57.097 0.084 RESID 67 (Y): CB 42.147 42.147 41.332 0.815 RESID 67 (Y): H 9.065 9.065 8.617 0.448 RESID 68 (C): N 123.801 123.801 123.397 0.404 RESID 68 (C): HA 5.799 5.799 5.358 0.441 RESID 68 (C): C 171.347 171.347 173.776 -2.429 RESID 68 (C): CA 51.895 51.895 56.202 -4.307 RESID 68 (C): CB 45.198 45.198 28.879 16.319 RESID 68 (C): H 7.902 7.902 7.685 0.217 RESID 69 (C): N 115.715 115.715 120.651 -4.936 RESID 69 (C): HA 4.782 4.782 4.556 0.226 RESID 69 (C): C 173.552 173.552 173.719 -0.167 RESID 69 (C): CA 54.996 54.996 59.079 -4.083 RESID 69 (C): CB 44.900 44.900 31.348 13.552 RESID 69 (C): H 8.843 8.843 8.801 0.042 RESID 70 (D): N 120.487 120.487 121.890 -1.403 RESID 70 (D): HA 5.164 5.164 4.886 0.278 RESID 70 (D): C 174.507 174.507 175.059 -0.552 RESID 70 (D): CA 54.827 54.827 54.068 0.759 RESID 70 (D): CB 42.481 42.481 41.049 1.432 RESID 70 (D): H 8.531 8.531 8.703 -0.172 RESID 71 (S): N 113.179 113.179 113.875 -0.696 RESID 71 (S): HA 4.896 4.896 4.665 0.231 RESID 71 (S): C 173.387 173.387 172.846 0.541 RESID 71 (S): CA 57.709 57.709 56.946 0.763 RESID 71 (S): CB 66.587 66.587 65.475 1.112 RESID 71 (S): H 7.641 7.641 7.664 -0.023 RESID 72 (H): N 119.348 119.348 119.815 -0.467 RESID 72 (H): HA 4.538 4.538 4.514 0.024 RESID 72 (H): C 176.173 176.173 175.330 0.843 RESID 72 (H): CA 58.734 58.734 56.264 2.470 RESID 72 (H): CB 31.776 31.776 29.632 2.144 RESID 72 (H): H 8.308 8.308 8.376 -0.068 RESID 73 (L): N 123.124 123.124 119.367 3.757 RESID 73 (L): HA 3.768 3.768 4.028 -0.260 RESID 73 (L): C 178.572 178.572 176.428 2.144 RESID 73 (L): CA 56.602 56.602 55.397 1.205 RESID 73 (L): CB 40.002 40.002 38.831 1.171 RESID 73 (L): H 9.769 9.769 8.774 0.995 RESID 74 (C): N 116.789 116.789 119.013 -2.224 RESID 74 (C): HA 4.422 4.422 4.510 -0.088 RESID 74 (C): C 174.644 174.644 176.367 -1.723 RESID 74 (C): CA 58.560 58.560 59.531 -0.971 RESID 74 (C): CB 44.268 44.268 28.038 16.230 RESID 74 (C): H 8.488 8.488 8.343 0.145 RESID 75 (N): N 118.193 118.193 120.033 -1.840 RESID 75 (N): HA 4.418 4.418 4.600 -0.182 RESID 75 (N): C 175.216 175.216 175.847 -0.631 RESID 75 (N): CA 52.578 52.578 55.258 -2.680 RESID 75 (N): CB 37.613 37.613 37.738 -0.125 RESID 75 (N): H 8.432 8.432 8.264 0.168 RESID 76 (H): N 120.329 120.329 119.851 0.478 RESID 76 (H): HA 4.167 4.167 4.303 -0.136 RESID 76 (H): C 174.631 174.631 174.879 -0.248 RESID 76 (H): CA 59.328 59.328 59.938 -0.610 RESID 76 (H): CB 29.708 29.708 30.072 -0.364 RESID 76 (H): H 7.768 7.768 8.631 -0.863 RESID 77 (N): N 115.167 115.167 113.404 1.763 RESID 77 (N): HA 4.558 4.558 4.763 -0.205 RESID 77 (N): C 174.522 174.522 174.353 0.169 RESID 77 (N): CA 52.864 52.864 52.059 0.805 RESID 77 (N): CB 38.719 38.719 38.176 0.543 RESID 77 (N): H 8.457 8.457 7.737 0.720 RESID 78 (V): N 119.202 119.202 121.251 -2.049 RESID 78 (V): HA 3.843 3.843 3.916 -0.073 RESID 78 (V): C 174.709 174.709 174.707 0.002 RESID 78 (V): CA 62.643 62.643 62.808 -0.165 RESID 78 (V): CB 33.309 33.309 33.325 -0.016 RESID 78 (V): H 6.691 6.691 7.015 -0.324 RESID 79 (S): HA 4.846 4.846 4.537 0.309 RESID 79 (S): C 174.082 174.082 173.992 0.090 RESID 79 (S): CA 56.222 56.222 57.635 -1.413 RESID 79 (S): CB 64.855 64.855 62.420 2.435 RESID 80 (L): N 126.815 126.815 120.671 6.144 RESID 80 (L): HA 4.360 4.360 4.583 -0.223 RESID 80 (L): C 176.897 176.897 176.242 0.655 RESID 80 (L): CA 54.300 54.300 54.641 -0.341 RESID 80 (L): CB 42.671 42.671 42.802 -0.131 RESID 80 (L): H 9.623 9.623 8.057 1.566 RESID 81 (V): N 117.921 117.921 122.649 -4.728 RESID 81 (V): HA 3.944 3.944 3.861 0.083 RESID 81 (V): C 175.889 175.889 174.879 1.010 RESID 81 (V): CA 62.536 62.536 62.733 -0.197 RESID 81 (V): CB 32.869 32.869 31.466 1.403 RESID 81 (V): H 7.824 7.824 7.814 0.010 RESID 82 (L): N 124.533 124.533 130.801 -6.268 RESID 82 (L): HA 4.291 4.291 4.456 -0.165 RESID 82 (L): C 177.197 177.197 174.564 2.633 RESID 82 (L): CA 55.131 55.131 54.825 0.306 RESID 82 (L): CB 42.291 42.291 40.303 1.988 RESID 82 (L): H 8.059 8.059 8.430 -0.371 RESID 83 (E): N 120.926 120.926 122.645 -1.719 RESID 83 (E): HA 4.182 4.182 4.319 -0.137 RESID 83 (E): C 175.897 175.897 174.598 1.299 RESID 83 (E): CA 56.515 56.515 57.069 -0.554 RESID 83 (E): CB 30.167 30.167 31.769 -1.602 RESID 83 (E): H 8.047 8.047 8.092 -0.045 RESID 84 (A): N 124.350 124.350 121.467 2.883 RESID 84 (A): HA 4.304 4.304 4.751 -0.447 RESID 84 (A): C 177.704 177.704 176.956 0.748 RESID 84 (A): CA 52.535 52.535 51.484 1.051 RESID 84 (A): CB 19.334 19.334 20.801 -1.467 RESID 84 (A): H 8.162 8.162 7.477 0.685 RESID 85 (T): N 112.934 112.934 113.210 -0.276 RESID 85 (T): HA 4.264 4.264 4.353 -0.089 RESID 85 (T): C 174.231 174.231 174.626 -0.395 RESID 85 (T): CA 61.831 61.831 61.279 0.552 RESID 85 (T): CB 69.955 69.955 68.695 1.260 RESID 85 (T): H 7.981 7.981 8.335 -0.354 RESID 86 (Q): N 123.516 123.516 121.178 2.338 RESID 86 (Q): HA 4.610 4.610 4.622 -0.012 RESID 86 (Q): C 173.352 173.352 173.840 -0.488 RESID 86 (Q): CA 53.606 53.606 52.820 0.786 RESID 86 (Q): CB 29.094 29.094 28.757 0.337 RESID 86 (Q): H 8.217 8.217 7.796 0.421 RESID 88 (P): HA 4.413 4.413 4.253 0.160 RESID 88 (P): C 176.930 176.930 176.109 0.821 RESID 88 (P): CA 63.105 63.105 63.879 -0.774 RESID 88 (P): CB 32.160 32.160 32.467 -0.307 RESID 89 (S): N 116.298 116.298 118.072 -1.774 RESID 89 (S): HA 4.419 4.419 4.381 0.038 RESID 89 (S): C 174.469 174.469 173.398 1.071 RESID 89 (S): CA 58.378 58.378 58.462 -0.084 RESID 89 (S): CB 63.995 63.995 63.098 0.897 RESID 89 (S): H 8.358 8.358 8.326 0.032 RESID 90 (E): N 122.340 122.340 122.285 0.055 RESID 90 (E): HA 4.647 4.647 3.913 0.734 RESID 90 (E): C 175.971 175.971 174.393 1.578 RESID 90 (E): CA 56.350 56.350 58.529 -2.179 RESID 90 (E): CB 30.349 30.349 28.660 1.688 RESID 90 (E): H 8.338 8.338 8.637 -0.299 RESID 91 (Q): N 122.043 122.043 121.707 0.336 RESID 91 (Q): HA 4.603 4.603 4.674 -0.071 RESID 91 (Q): C 173.879 173.879 173.613 0.266 RESID 91 (Q): CA 53.624 53.624 53.050 0.574 RESID 91 (Q): CB 29.090 29.090 29.661 -0.571 RESID 91 (Q): H 8.317 8.317 8.311 0.006 RESID 92 (P): HA 4.417 4.417 4.553 -0.136 RESID 92 (P): C 177.488 177.488 176.608 0.880 RESID 92 (P): CA 63.383 63.383 62.597 0.786 RESID 92 (P): CB 32.153 32.153 31.944 0.209 RESID 93 (G): N 109.201 109.201 112.751 -3.550 RESID 93 (G): C 174.619 174.619 174.601 0.018 RESID 93 (G): CA 45.343 45.343 45.056 0.287 RESID 93 (G): H 8.480 8.480 8.785 -0.305 RESID 94 (T): N 112.828 112.828 115.720 -2.892 RESID 94 (T): HA 4.356 4.356 4.326 0.030 RESID 94 (T): C 174.510 174.510 174.208 0.302 RESID 94 (T): CA 61.816 61.816 62.191 -0.375 RESID 94 (T): CB 69.913 69.913 69.308 0.605 RESID 94 (T): H 8.044 8.044 7.835 0.209 RESID 95 (D): N 122.173 122.173 119.132 3.041 RESID 95 (D): HA 4.606 4.606 4.626 -0.020 RESID 95 (D): C 176.584 176.584 174.032 2.552 RESID 95 (D): CA 54.631 54.631 53.982 0.649 RESID 95 (D): CB 41.067 41.067 42.773 -1.706 RESID 95 (D): H 8.413 8.413 8.079 0.334 RESID 96 (G): N 109.220 109.220 107.536 1.684 RESID 96 (G): C 173.454 173.454 173.418 0.036 RESID 96 (G): CA 45.665 45.665 45.627 0.038 RESID 96 (G): H 8.290 8.290 8.286 0.004 N HA C CA CB H RESID 3 (V): 8.237 0.346 0.659 -0.260 2.247 -0.207 RESID 4 (K): 6.998 0.140 -0.583 -0.430 1.162 0.458 RESID 5 (P): ----- 0.200 1.738 -1.314 2.526 ----- RESID 6 (S): 1.363 0.461 0.842 -1.533 0.696 -0.154 RESID 7 (R): 2.709 -0.008 -1.004 -0.761 -0.867 -0.068 RESID 8 (G): -0.039 ----- -1.782 -1.167 ----- 0.059 RESID 9 (P): ----- 0.187 1.152 -0.285 0.159 ----- RESID 10 (L): 0.333 -0.682 0.218 0.578 -0.456 -0.246 RESID 11 (V): -4.839 0.026 -1.508 -0.810 0.413 0.875 RESID 12 (T): -3.688 -0.434 -1.116 -0.736 -0.919 0.272 RESID 13 (C): -0.116 -0.021 -0.046 -6.198 10.671 0.774 RESID 14 (T): 3.935 -0.196 -1.517 1.128 0.098 0.300 RESID 15 (C): 3.338 -0.746 0.833 0.085 5.852 -0.027 RESID 16 (E): 4.654 -0.028 -1.808 -0.248 1.407 0.728 RESID 17 (S): 7.113 0.410 1.157 -2.560 1.798 -0.909 RESID 18 (P): ----- -0.118 -0.215 0.699 -0.062 ----- RESID 19 (H): -1.841 -0.107 0.785 -0.924 -0.671 -0.214 RESID 20 (C): 2.618 -0.263 1.080 0.258 10.403 -0.259 RESID 21 (K): 3.315 0.052 -0.921 0.092 -0.029 0.140 RESID 22 (G): 1.955 ----- -1.459 -0.871 ----- -0.057 RESID 23 (P): ----- 0.273 1.671 -0.156 -0.161 ----- RESID 24 (T): 1.271 0.416 -0.684 -0.720 1.191 -0.373 RESID 25 (C): -0.695 0.091 -1.568 -4.311 15.565 0.299 RESID 26 (R): -4.862 1.154 0.446 -2.279 2.059 -0.173 RESID 27 (G): 0.092 ----- -2.515 -0.042 ----- 0.355 RESID 28 (A): 2.869 -0.435 1.556 2.934 -1.663 -0.845 RESID 29 (W): -1.774 -0.103 -0.441 4.040 0.350 0.515 RESID 30 (C): -4.377 0.451 1.622 -6.978 10.889 0.387 RESID 31 (T): -7.046 0.525 3.139 -0.518 1.935 -0.362 RESID 32 (V): 0.152 -0.105 -0.437 3.934 0.355 -0.502 RESID 33 (V): 4.835 -0.146 -0.271 -0.412 1.282 0.268 RESID 34 (L): -1.256 0.148 -0.495 0.137 1.946 0.358 RESID 35 (V): -3.577 0.329 -0.458 -0.516 3.974 -0.094 RESID 36 (R): -1.741 0.084 -1.139 -0.379 2.328 0.593 RESID 37 (E): 0.218 0.209 -0.883 -0.635 1.271 -0.292 RESID 38 (E): 2.498 0.112 0.632 0.216 0.757 -0.003 RESID 39 (G): -2.462 ----- 0.134 0.462 ----- 0.663 RESID 40 (R): -0.356 0.348 1.249 -2.057 1.982 0.104 RESID 41 (H): -2.490 0.311 -0.283 -0.867 -1.288 0.548 RESID 42 (P): ----- 0.097 -0.089 0.781 0.514 ----- RESID 43 (Q): -3.923 0.117 -0.330 0.246 0.900 -0.170 RESID 44 (E): -4.011 0.897 0.428 -0.471 1.760 0.011 RESID 45 (H): -2.953 0.199 0.962 -1.450 0.976 0.375 RESID 46 (R): 1.156 -0.025 1.563 0.578 -2.155 0.775 RESID 47 (G): 6.479 ----- -1.043 1.705 ----- -0.277 RESID 48 (C): -1.818 -0.395 -2.133 2.376 16.254 0.164 RESID 49 (G): 1.002 ----- -3.379 -2.280 ----- -0.457 RESID 50 (N): -2.321 -0.125 -2.856 -0.835 6.080 0.279 RESID 51 (L): ----- 0.324 -1.244 -1.783 3.979 ----- RESID 52 (H): -2.062 0.346 0.492 -0.255 -2.627 1.076 RESID 53 (R): -2.498 -0.944 0.419 -0.613 -0.514 0.626 RESID 54 (E): -1.187 -0.258 -0.075 0.204 -1.631 0.949 RESID 55 (L): 2.191 -0.223 1.167 0.248 -0.792 -0.094 RESID 56 (C): -0.765 -0.080 1.818 -1.262 11.109 0.223 RESID 57 (R): -0.214 0.180 2.052 -1.091 -0.617 0.506 RESID 58 (G): -4.099 ----- 0.261 -0.637 ----- -0.408 RESID 59 (R): -1.101 -0.157 1.350 0.858 -1.083 -0.222 RESID 60 (P): ----- 0.007 0.963 0.756 0.956 ----- RESID 61 (T): -4.770 -0.042 0.342 1.521 -0.228 0.356 RESID 62 (E): 1.204 -0.155 -1.576 -0.135 0.057 -0.041 RESID 63 (F): 3.727 0.109 0.963 1.047 1.564 0.755 RESID 64 (V): -0.060 0.289 1.633 0.873 0.113 0.829 RESID 65 (N): -5.502 0.136 0.354 1.226 0.159 0.444 RESID 66 (H): -0.218 -0.623 -1.374 2.143 2.266 0.428 RESID 67 (Y): -0.548 0.155 0.380 0.084 0.815 0.448 RESID 68 (C): 0.404 0.441 -2.429 -4.307 16.319 0.217 RESID 69 (C): -4.936 0.226 -0.167 -4.083 13.552 0.042 RESID 70 (D): -1.403 0.278 -0.552 0.759 1.432 -0.172 RESID 71 (S): -0.696 0.231 0.541 0.763 1.112 -0.023 RESID 72 (H): -0.467 0.024 0.843 2.470 2.144 -0.068 RESID 73 (L): 3.757 -0.260 2.144 1.205 1.171 0.995 RESID 74 (C): -2.224 -0.088 -1.723 -0.971 16.230 0.145 RESID 75 (N): -1.840 -0.182 -0.631 -2.680 -0.125 0.168 RESID 76 (H): 0.478 -0.136 -0.248 -0.610 -0.364 -0.863 RESID 77 (N): 1.763 -0.205 0.169 0.805 0.543 0.720 RESID 78 (V): -2.049 -0.073 0.002 -0.165 -0.016 -0.324 RESID 79 (S): ----- 0.309 0.090 -1.413 2.435 ----- RESID 80 (L): 6.144 -0.223 0.655 -0.341 -0.131 1.566 RESID 81 (V): -4.728 0.083 1.010 -0.197 1.403 0.010 RESID 82 (L): -6.268 -0.165 2.633 0.306 1.988 -0.371 RESID 83 (E): -1.719 -0.137 1.299 -0.554 -1.602 -0.045 RESID 84 (A): 2.883 -0.447 0.748 1.051 -1.467 0.685 RESID 85 (T): -0.276 -0.089 -0.395 0.552 1.260 -0.354 RESID 86 (Q): 2.338 -0.012 -0.488 0.786 0.337 0.421 RESID 88 (P): ----- 0.160 0.821 -0.774 -0.307 ----- RESID 89 (S): -1.774 0.038 1.071 -0.084 0.897 0.032 RESID 90 (E): 0.055 0.734 1.578 -2.179 1.688 -0.299 RESID 91 (Q): 0.336 -0.071 0.266 0.574 -0.571 0.006 RESID 92 (P): ----- -0.136 0.880 0.786 0.209 ----- RESID 93 (G): -3.550 ----- 0.018 0.287 ----- -0.305 RESID 94 (T): -2.892 0.030 0.302 -0.375 0.605 0.209 RESID 95 (D): 3.041 -0.020 2.552 0.649 -1.706 0.334 RESID 96 (G): 1.684 ----- 0.036 0.038 ----- 0.004 DATA CS_STAT_INFO N RMS: 3.218 ppm Count: 83 Average Difference: 0.203 +/- 3.231 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 103 Average Difference: 0.007 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 1.251 ppm Count: 94 Average Difference: -0.103 +/- 1.254 ppm DATA CS_STAT_INFO CA RMS: 1.718 ppm Count: 94 Average Difference: 0.287 +/- 1.703 ppm DATA CS_STAT_INFO CB RMS: 4.734 ppm Count: 85 Average Difference: -2.024 +/- 4.305 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 83 Average Difference: -0.147 +/- 0.457 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.409 4.409 4.577 -0.168 RESID 2 (P): C 176.726 176.726 176.306 0.420 RESID 2 (P): CA 63.021 63.021 62.638 0.383 RESID 2 (P): CB 32.135 32.135 30.717 1.418 RESID 3 (V): N 120.494 120.494 117.203 3.291 RESID 3 (V): HA 3.994 3.994 4.241 -0.247 RESID 3 (V): C 175.979 175.979 175.805 0.174 RESID 3 (V): CA 62.467 62.467 60.410 2.057 RESID 3 (V): CB 32.545 32.545 32.616 -0.071 RESID 3 (V): H 8.140 8.140 7.464 0.676 RESID 4 (K): N 126.411 126.411 121.711 4.700 RESID 4 (K): HA 4.584 4.584 4.504 0.080 RESID 4 (K): C 174.350 174.350 174.913 -0.563 RESID 4 (K): CA 54.055 54.055 54.292 -0.237 RESID 4 (K): CB 32.579 32.579 31.601 0.978 RESID 4 (K): H 8.276 8.276 8.381 -0.105 RESID 5 (P): HA 4.425 4.425 4.333 0.092 RESID 5 (P): C 176.929 176.929 177.126 -0.197 RESID 5 (P): CA 63.195 63.195 63.799 -0.604 RESID 5 (P): CB 32.088 32.088 31.591 0.497 RESID 6 (S): N 115.564 115.564 117.794 -2.230 RESID 6 (S): HA 4.379 4.379 4.228 0.151 RESID 6 (S): C 174.458 174.458 173.820 0.638 RESID 6 (S): CA 58.418 58.418 58.956 -0.538 RESID 6 (S): CB 63.981 63.981 62.365 1.616 RESID 6 (S): H 8.283 8.283 8.872 -0.589 RESID 7 (R): N 122.599 122.599 116.123 6.476 RESID 7 (R): HA 4.424 4.424 3.908 0.516 RESID 7 (R): C 176.216 176.216 175.555 0.661 RESID 7 (R): CA 56.083 56.083 57.057 -0.974 RESID 7 (R): CB 31.142 31.142 27.559 3.583 RESID 7 (R): H 8.321 8.321 8.210 0.111 RESID 8 (G): N 110.092 110.092 105.881 4.211 RESID 8 (G): C 171.536 171.536 172.231 -0.695 RESID 8 (G): CA 44.474 44.474 44.704 -0.230 RESID 8 (G): H 8.248 8.248 7.456 0.792 RESID 9 (P): HA 4.425 4.425 4.578 -0.153 RESID 9 (P): C 176.675 176.675 176.054 0.621 RESID 9 (P): CA 63.200 63.200 62.773 0.428 RESID 9 (P): CB 32.242 32.242 32.228 0.014 RESID 10 (L): N 120.335 120.335 122.916 -2.581 RESID 10 (L): HA 4.515 4.515 5.236 -0.721 RESID 10 (L): C 176.413 176.413 176.829 -0.416 RESID 10 (L): CA 54.400 54.400 53.808 0.592 RESID 10 (L): CB 43.946 43.946 43.650 0.296 RESID 10 (L): H 8.018 8.018 8.257 -0.239 RESID 11 (V): N 120.543 120.543 124.689 -4.146 RESID 11 (V): HA 4.455 4.455 4.455 0.000 RESID 11 (V): C 174.141 174.141 175.669 -1.528 RESID 11 (V): CA 60.268 60.268 61.253 -0.985 RESID 11 (V): CB 35.006 35.006 35.542 -0.536 RESID 11 (V): H 9.111 9.111 7.935 1.176 RESID 12 (T): N 120.707 120.707 123.693 -2.986 RESID 12 (T): HA 4.883 4.883 5.418 -0.535 RESID 12 (T): C 173.103 173.103 174.147 -1.044 RESID 12 (T): CA 62.760 62.760 63.210 -0.450 RESID 12 (T): CB 69.037 69.037 70.016 -0.979 RESID 12 (T): H 8.886 8.886 8.535 0.351 RESID 13 (C): N 124.651 124.651 123.672 0.979 RESID 13 (C): HA 4.882 4.882 4.915 -0.033 RESID 13 (C): C 174.463 174.463 174.507 -0.044 RESID 13 (C): CA 52.122 52.122 58.239 -6.117 RESID 13 (C): CB 42.407 42.407 31.475 10.932 RESID 13 (C): H 9.165 9.165 8.480 0.685 RESID 14 (T): N 121.496 121.496 117.940 3.556 RESID 14 (T): HA 4.001 4.001 4.159 -0.158 RESID 14 (T): C 172.453 172.453 173.936 -1.483 RESID 14 (T): CA 66.024 66.024 64.906 1.118 RESID 14 (T): CB 69.319 69.319 69.288 0.031 RESID 14 (T): H 8.931 8.931 8.502 0.429 RESID 15 (C): N 129.296 129.296 126.468 2.828 RESID 15 (C): HA 5.034 5.034 5.753 -0.719 RESID 15 (C): C 174.111 174.111 172.722 1.389 RESID 15 (C): CA 57.007 57.007 56.010 0.997 RESID 15 (C): CB 37.153 37.153 31.363 5.790 RESID 15 (C): H 8.227 8.227 8.906 -0.679 RESID 16 (E): N 127.625 127.625 126.321 1.304 RESID 16 (E): HA 4.513 4.513 4.791 -0.278 RESID 16 (E): C 173.185 173.185 175.359 -2.174 RESID 16 (E): CA 56.082 56.082 56.093 -0.011 RESID 16 (E): CB 32.050 32.050 31.208 0.842 RESID 16 (E): H 9.106 9.106 8.278 0.828 RESID 17 (S): N 123.384 123.384 118.010 5.374 RESID 17 (S): HA 4.503 4.503 3.919 0.584 RESID 17 (S): C 172.946 172.946 171.724 1.222 RESID 17 (S): CA 57.341 57.341 59.386 -2.045 RESID 17 (S): CB 63.379 63.379 62.028 1.351 RESID 17 (S): H 7.770 7.770 8.750 -0.980 RESID 18 (P): HA 4.352 4.352 4.591 -0.239 RESID 18 (P): C 176.600 176.600 176.431 0.169 RESID 18 (P): CA 64.427 64.427 63.668 0.759 RESID 18 (P): CB 32.007 32.007 32.333 -0.326 RESID 19 (H): N 113.110 113.110 113.900 -0.790 RESID 19 (H): HA 4.678 4.678 4.870 -0.192 RESID 19 (H): C 175.396 175.396 173.681 1.715 RESID 19 (H): CA 55.029 55.029 54.521 0.508 RESID 19 (H): CB 29.408 29.408 28.666 0.742 RESID 19 (H): H 7.898 7.898 7.669 0.229 RESID 20 (C): N 119.283 119.283 117.314 1.969 RESID 20 (C): HA 4.364 4.364 4.650 -0.286 RESID 20 (C): C 174.956 174.956 173.737 1.219 RESID 20 (C): CA 57.764 57.764 57.420 0.344 RESID 20 (C): CB 42.002 42.002 30.658 11.344 RESID 20 (C): H 7.305 7.305 7.462 -0.157 RESID 21 (K): N 124.199 124.199 125.527 -1.328 RESID 21 (K): HA 4.403 4.403 4.435 -0.032 RESID 21 (K): C 175.650 175.650 176.545 -0.895 RESID 21 (K): CA 56.112 56.112 55.441 0.671 RESID 21 (K): CB 32.166 32.166 31.254 0.912 RESID 21 (K): H 8.851 8.851 8.555 0.296 RESID 22 (G): N 108.943 108.943 110.533 -1.590 RESID 22 (G): C 171.467 171.467 172.222 -0.755 RESID 22 (G): CA 44.437 44.437 45.995 -1.558 RESID 22 (G): H 7.768 7.768 8.101 -0.333 RESID 23 (P): HA 4.814 4.814 4.870 -0.056 RESID 23 (P): C 177.578 177.578 175.228 2.350 RESID 23 (P): CA 64.210 64.210 63.936 0.274 RESID 23 (P): CB 32.385 32.385 33.116 -0.731 RESID 24 (T): N 108.931 108.931 109.359 -0.428 RESID 24 (T): HA 5.358 5.358 4.921 0.437 RESID 24 (T): C 173.043 173.043 173.683 -0.640 RESID 24 (T): CA 59.041 59.041 60.386 -1.345 RESID 24 (T): CB 73.255 73.255 71.803 1.452 RESID 24 (T): H 7.599 7.599 7.934 -0.335 RESID 25 (C): N 115.152 115.152 119.329 -4.177 RESID 25 (C): HA 4.866 4.866 4.817 0.049 RESID 25 (C): C 171.952 171.952 173.062 -1.110 RESID 25 (C): CA 53.487 53.487 57.138 -3.651 RESID 25 (C): CB 46.385 46.385 31.371 15.014 RESID 25 (C): H 8.872 8.872 8.402 0.470 RESID 26 (R): N 119.551 119.551 123.738 -4.187 RESID 26 (R): HA 5.577 5.577 4.573 1.004 RESID 26 (R): C 176.621 176.621 176.331 0.290 RESID 26 (R): CA 54.125 54.125 55.940 -1.815 RESID 26 (R): CB 32.588 32.588 30.285 2.303 RESID 26 (R): H 8.481 8.481 8.735 -0.254 RESID 27 (G): N 111.192 111.192 112.743 -1.551 RESID 27 (G): C 170.250 170.250 173.423 -3.173 RESID 27 (G): CA 45.133 45.133 45.138 -0.005 RESID 27 (G): H 8.866 8.866 8.656 0.210 RESID 28 (A): N 123.763 123.763 122.484 1.279 RESID 28 (A): HA 4.413 4.413 5.561 -1.148 RESID 28 (A): C 177.525 177.525 176.268 1.257 RESID 28 (A): CA 54.717 54.717 51.079 3.638 RESID 28 (A): CB 19.214 19.214 22.251 -3.037 RESID 28 (A): H 7.732 7.732 8.231 -0.499 RESID 29 (W): N 112.576 112.576 114.790 -2.214 RESID 29 (W): HA 4.640 4.640 4.848 -0.208 RESID 29 (W): C 172.901 172.901 173.381 -0.480 RESID 29 (W): CA 57.762 57.762 53.866 3.896 RESID 29 (W): CB 29.606 29.606 29.395 0.211 RESID 29 (W): H 7.830 7.830 7.701 0.129 RESID 30 (C): N 116.421 116.421 121.475 -5.054 RESID 30 (C): HA 5.894 5.894 5.478 0.416 RESID 30 (C): C 176.719 176.719 174.928 1.791 RESID 30 (C): CA 51.697 51.697 58.514 -6.817 RESID 30 (C): CB 38.255 38.255 27.588 10.666 RESID 30 (C): H 9.319 9.319 8.515 0.804 RESID 31 (T): N 110.073 110.073 118.549 -8.476 RESID 31 (T): HA 5.917 5.917 5.454 0.463 RESID 31 (T): C 177.249 177.249 173.528 3.721 RESID 31 (T): CA 59.845 59.845 60.269 -0.424 RESID 31 (T): CB 72.586 72.586 70.999 1.587 RESID 31 (T): H 8.936 8.936 9.397 -0.461 RESID 32 (V): N 122.685 122.685 119.155 3.530 RESID 32 (V): HA 4.762 4.762 5.192 -0.430 RESID 32 (V): C 173.813 173.813 173.770 0.043 RESID 32 (V): CA 63.719 63.719 59.094 4.625 RESID 32 (V): CB 34.872 34.872 35.252 -0.380 RESID 32 (V): H 8.841 8.841 9.220 -0.379 RESID 33 (V): N 124.915 124.915 117.808 7.107 RESID 33 (V): HA 4.787 4.787 4.942 -0.155 RESID 33 (V): C 174.014 174.014 174.326 -0.312 RESID 33 (V): CA 60.462 60.462 60.284 0.178 RESID 33 (V): CB 35.688 35.688 35.017 0.671 RESID 33 (V): H 9.047 9.047 8.362 0.685 RESID 34 (L): N 127.771 127.771 129.070 -1.299 RESID 34 (L): HA 4.889 4.889 4.805 0.084 RESID 34 (L): C 175.433 175.433 175.635 -0.202 RESID 34 (L): CA 54.015 54.015 54.132 -0.117 RESID 34 (L): CB 44.427 44.427 42.486 1.941 RESID 34 (L): H 8.450 8.450 8.386 0.064 RESID 35 (V): N 125.904 125.904 127.670 -1.766 RESID 35 (V): HA 4.376 4.376 4.125 0.251 RESID 35 (V): C 175.098 175.098 175.621 -0.523 RESID 35 (V): CA 61.301 61.301 60.899 0.402 RESID 35 (V): CB 34.190 34.190 32.698 1.492 RESID 35 (V): H 8.868 8.868 8.824 0.044 RESID 36 (R): N 127.282 127.282 127.255 0.027 RESID 36 (R): HA 4.516 4.516 4.548 -0.032 RESID 36 (R): C 175.068 175.068 175.907 -0.839 RESID 36 (R): CA 55.524 55.524 54.864 0.660 RESID 36 (R): CB 31.603 31.603 29.077 2.526 RESID 36 (R): H 8.665 8.665 8.761 -0.096 RESID 37 (E): N 124.628 124.628 126.741 -2.113 RESID 37 (E): HA 4.398 4.398 3.981 0.417 RESID 37 (E): C 175.762 175.762 176.289 -0.527 RESID 37 (E): CA 55.477 55.477 57.732 -2.255 RESID 37 (E): CB 31.724 31.724 30.066 1.658 RESID 37 (E): H 8.458 8.458 8.410 0.048 RESID 38 (E): N 123.236 123.236 124.229 -0.993 RESID 38 (E): HA 4.028 4.028 3.948 0.080 RESID 38 (E): C 177.354 177.354 175.910 1.444 RESID 38 (E): CA 57.924 57.924 57.437 0.487 RESID 38 (E): CB 29.270 29.270 28.878 0.392 RESID 38 (E): H 8.628 8.628 8.811 -0.183 RESID 39 (G): N 111.764 111.764 111.921 -0.157 RESID 39 (G): C 173.954 173.954 173.657 0.297 RESID 39 (G): CA 45.592 45.592 45.849 -0.257 RESID 39 (G): H 8.670 8.670 8.541 0.129 RESID 40 (R): N 118.313 118.313 122.686 -4.373 RESID 40 (R): HA 4.589 4.589 4.478 0.112 RESID 40 (R): C 175.874 175.874 175.930 -0.056 RESID 40 (R): CA 54.585 54.585 56.110 -1.525 RESID 40 (R): CB 32.502 32.502 31.411 1.091 RESID 40 (R): H 7.905 7.905 7.766 0.139 RESID 41 (H): N 120.013 120.013 122.139 -2.126 RESID 41 (H): HA 4.855 4.855 4.870 -0.015 RESID 41 (H): C 173.290 173.290 173.838 -0.548 RESID 41 (H): CA 54.206 54.206 55.270 -1.064 RESID 41 (H): CB 28.189 28.189 29.327 -1.138 RESID 41 (H): H 8.512 8.512 7.627 0.885 RESID 42 (P): HA 4.640 4.640 4.849 -0.209 RESID 42 (P): C 175.777 175.777 175.577 0.200 RESID 42 (P): CA 63.520 63.520 62.005 1.515 RESID 42 (P): CB 32.493 32.493 32.818 -0.325 RESID 43 (Q): N 120.474 120.474 122.530 -2.056 RESID 43 (Q): HA 4.597 4.597 4.694 -0.097 RESID 43 (Q): C 173.963 173.963 174.399 -0.436 RESID 43 (Q): CA 54.484 54.484 53.760 0.724 RESID 43 (Q): CB 32.563 32.563 31.355 1.208 RESID 43 (Q): H 8.524 8.524 9.167 -0.643 RESID 44 (E): N 122.323 122.323 126.238 -3.915 RESID 44 (E): HA 5.087 5.087 4.329 0.758 RESID 44 (E): C 175.650 175.650 175.614 0.036 RESID 44 (E): CA 55.435 55.435 55.452 -0.017 RESID 44 (E): CB 31.538 31.538 29.352 2.186 RESID 44 (E): H 8.751 8.751 8.784 -0.033 RESID 45 (H): N 122.818 122.818 126.051 -3.233 RESID 45 (H): HA 5.389 5.389 5.216 0.173 RESID 45 (H): C 174.918 174.918 174.330 0.588 RESID 45 (H): CA 53.158 53.158 54.556 -1.397 RESID 45 (H): CB 33.390 33.390 31.206 2.184 RESID 45 (H): H 9.202 9.202 8.899 0.303 RESID 46 (R): N 122.260 122.260 123.386 -1.126 RESID 46 (R): HA 5.217 5.217 5.218 -0.001 RESID 46 (R): C 176.255 176.255 174.620 1.635 RESID 46 (R): CA 54.844 54.844 54.343 0.501 RESID 46 (R): CB 32.393 32.393 33.716 -1.323 RESID 46 (R): H 8.847 8.847 8.508 0.339 RESID 47 (G): N 114.135 114.135 109.419 4.716 RESID 47 (G): C 171.175 171.175 172.024 -0.849 RESID 47 (G): CA 47.672 47.672 45.568 2.104 RESID 47 (G): H 8.210 8.210 9.228 -1.018 RESID 48 (C): N 118.698 118.698 120.466 -1.768 RESID 48 (C): HA 5.192 5.192 5.815 -0.623 RESID 48 (C): C 173.522 173.522 176.296 -2.774 RESID 48 (C): CA 58.600 58.600 55.863 2.737 RESID 48 (C): CB 44.933 44.933 27.443 17.490 RESID 48 (C): H 8.322 8.322 8.482 -0.160 RESID 49 (G): N 112.213 112.213 112.841 -0.628 RESID 49 (G): C 170.413 170.413 173.772 -3.359 RESID 49 (G): CA 43.104 43.104 45.404 -2.300 RESID 49 (G): H 8.679 8.679 8.986 -0.307 RESID 50 (N): N 115.420 115.420 122.864 -7.444 RESID 50 (N): HA 4.028 4.028 4.682 -0.654 RESID 50 (N): C 173.574 173.574 175.404 -1.830 RESID 50 (N): CA 54.381 54.381 54.598 -0.217 RESID 50 (N): CB 42.721 42.721 39.275 3.446 RESID 50 (N): H 8.103 8.103 8.587 -0.484 RESID 51 (L): HA 4.655 4.655 4.467 0.188 RESID 51 (L): C 176.323 176.323 175.198 1.125 RESID 51 (L): CA 54.399 54.399 54.096 0.303 RESID 51 (L): CB 45.606 45.606 41.882 3.724 RESID 52 (H): N 115.835 115.835 117.070 -1.235 RESID 52 (H): HA 4.987 4.987 4.787 0.201 RESID 52 (H): C 176.442 176.442 174.896 1.546 RESID 52 (H): CA 55.983 55.983 55.349 0.634 RESID 52 (H): CB 26.270 26.270 31.871 -5.601 RESID 52 (H): H 8.904 8.904 7.655 1.249 RESID 53 (R): N 124.169 124.169 126.008 -1.839 RESID 53 (R): HA 3.320 3.320 4.400 -1.080 RESID 53 (R): C 177.862 177.862 177.020 0.842 RESID 53 (R): CA 57.358 57.358 57.226 0.132 RESID 53 (R): CB 29.654 29.654 30.575 -0.921 RESID 53 (R): H 8.876 8.876 8.845 0.031 RESID 54 (E): N 118.465 118.465 120.180 -1.715 RESID 54 (E): HA 4.033 4.033 4.053 -0.020 RESID 54 (E): C 177.704 177.704 177.557 0.147 RESID 54 (E): CA 58.743 58.743 58.357 0.386 RESID 54 (E): CB 26.944 26.944 28.146 -1.202 RESID 54 (E): H 9.759 9.759 8.708 1.051 RESID 55 (L): N 120.238 120.238 118.053 2.185 RESID 55 (L): HA 4.056 4.056 3.562 0.494 RESID 55 (L): C 177.601 177.601 176.278 1.323 RESID 55 (L): CA 55.882 55.882 55.281 0.601 RESID 55 (L): CB 41.225 41.225 41.383 -0.158 RESID 55 (L): H 7.351 7.351 7.584 -0.233 RESID 56 (C): N 115.234 115.234 116.367 -1.133 RESID 56 (C): HA 4.261 4.261 4.595 -0.334 RESID 56 (C): C 175.060 175.060 173.787 1.273 RESID 56 (C): CA 55.883 55.883 57.159 -1.276 RESID 56 (C): CB 38.516 38.516 27.478 11.038 RESID 56 (C): H 7.640 7.640 7.347 0.293 RESID 57 (R): N 119.272 119.272 122.511 -3.239 RESID 57 (R): HA 4.484 4.484 4.592 -0.108 RESID 57 (R): C 176.114 176.114 175.514 0.600 RESID 57 (R): CA 55.323 55.323 54.072 1.251 RESID 57 (R): CB 31.650 31.650 31.485 0.165 RESID 57 (R): H 7.626 7.626 7.982 -0.356 RESID 58 (G): N 108.813 108.813 110.702 -1.889 RESID 58 (G): C 173.663 173.663 173.691 -0.028 RESID 58 (G): CA 45.357 45.357 44.723 0.634 RESID 58 (G): H 8.139 8.139 8.619 -0.480 RESID 59 (R): N 121.042 121.042 123.840 -2.798 RESID 59 (R): HA 4.756 4.756 4.697 0.059 RESID 59 (R): C 174.784 174.784 173.843 0.941 RESID 59 (R): CA 53.834 53.834 52.960 0.874 RESID 59 (R): CB 30.716 30.716 32.491 -1.775 RESID 59 (R): H 8.216 8.216 8.376 -0.160 RESID 60 (P): HA 4.474 4.474 4.183 0.291 RESID 60 (P): C 176.726 176.726 175.547 1.179 RESID 60 (P): CA 63.849 63.849 63.843 0.006 RESID 60 (P): CB 31.909 31.909 31.351 0.558 RESID 61 (T): N 110.945 110.945 117.885 -6.940 RESID 61 (T): HA 4.426 4.426 4.255 0.171 RESID 61 (T): C 174.238 174.238 175.084 -0.846 RESID 61 (T): CA 61.219 61.219 61.992 -0.773 RESID 61 (T): CB 70.449 70.449 69.156 1.293 RESID 61 (T): H 7.940 7.940 7.707 0.233 RESID 62 (E): N 119.936 119.936 122.876 -2.940 RESID 62 (E): HA 4.170 4.170 4.259 -0.089 RESID 62 (E): C 175.889 175.889 175.366 0.523 RESID 62 (E): CA 57.090 57.090 55.770 1.320 RESID 62 (E): CB 30.109 30.109 28.222 1.887 RESID 62 (E): H 8.342 8.342 8.662 -0.320 RESID 63 (F): N 117.934 117.934 115.652 2.282 RESID 63 (F): HA 4.599 4.599 4.002 0.597 RESID 63 (F): C 175.367 175.367 175.367 0.000 RESID 63 (F): CA 58.150 58.150 58.342 -0.192 RESID 63 (F): CB 39.511 39.511 36.910 2.601 RESID 63 (F): H 8.137 8.137 7.288 0.849 RESID 64 (V): N 120.294 120.294 117.523 2.771 RESID 64 (V): HA 4.383 4.383 3.718 0.665 RESID 64 (V): C 174.649 174.649 175.488 -0.839 RESID 64 (V): CA 62.287 62.287 63.716 -1.429 RESID 64 (V): CB 33.405 33.405 32.425 0.980 RESID 64 (V): H 7.792 7.792 7.721 0.071 RESID 65 (N): N 121.166 121.166 127.661 -6.495 RESID 65 (N): HA 4.897 4.897 4.860 0.037 RESID 65 (N): C 173.716 173.716 173.837 -0.121 RESID 65 (N): CA 52.908 52.908 51.584 1.324 RESID 65 (N): CB 40.357 40.357 38.496 1.861 RESID 65 (N): H 8.455 8.455 8.577 -0.122 RESID 66 (H): N 121.303 121.303 125.622 -4.319 RESID 66 (H): HA 5.051 5.051 5.119 -0.068 RESID 66 (H): C 172.730 172.730 174.796 -2.066 RESID 66 (H): CA 55.764 55.764 55.919 -0.155 RESID 66 (H): CB 31.856 31.856 29.183 2.673 RESID 66 (H): H 8.128 8.128 8.595 -0.467 RESID 67 (Y): N 125.626 125.626 128.403 -2.777 RESID 67 (Y): HA 4.937 4.937 4.680 0.257 RESID 67 (Y): C 174.178 174.178 173.664 0.514 RESID 67 (Y): CA 57.181 57.181 57.772 -0.591 RESID 67 (Y): CB 42.147 42.147 40.472 1.675 RESID 67 (Y): H 9.065 9.065 8.904 0.161 RESID 68 (C): N 123.801 123.801 122.482 1.319 RESID 68 (C): HA 5.799 5.799 5.229 0.570 RESID 68 (C): C 171.347 171.347 173.469 -2.122 RESID 68 (C): CA 51.895 51.895 54.413 -2.518 RESID 68 (C): CB 45.198 45.198 28.385 16.813 RESID 68 (C): H 7.902 7.902 7.896 0.006 RESID 69 (C): N 115.715 115.715 120.297 -4.582 RESID 69 (C): HA 4.782 4.782 4.626 0.156 RESID 69 (C): C 173.552 173.552 173.279 0.273 RESID 69 (C): CA 54.996 54.996 58.028 -3.032 RESID 69 (C): CB 44.900 44.900 31.516 13.384 RESID 69 (C): H 8.843 8.843 8.693 0.150 RESID 70 (D): N 120.487 120.487 122.125 -1.638 RESID 70 (D): HA 5.164 5.164 5.035 0.129 RESID 70 (D): C 174.507 174.507 174.576 -0.069 RESID 70 (D): CA 54.827 54.827 54.832 -0.005 RESID 70 (D): CB 42.481 42.481 41.440 1.041 RESID 70 (D): H 8.531 8.531 8.880 -0.349 RESID 71 (S): N 113.179 113.179 113.413 -0.234 RESID 71 (S): HA 4.896 4.896 4.708 0.188 RESID 71 (S): C 173.387 173.387 173.069 0.318 RESID 71 (S): CA 57.709 57.709 56.682 1.026 RESID 71 (S): CB 66.587 66.587 65.797 0.790 RESID 71 (S): H 7.641 7.641 7.612 0.029 RESID 72 (H): N 119.348 119.348 120.173 -0.825 RESID 72 (H): HA 4.538 4.538 4.595 -0.057 RESID 72 (H): C 176.173 176.173 175.839 0.334 RESID 72 (H): CA 58.734 58.734 56.289 2.445 RESID 72 (H): CB 31.776 31.776 29.784 1.992 RESID 72 (H): H 8.308 8.308 8.428 -0.120 RESID 73 (L): N 123.124 123.124 118.438 4.686 RESID 73 (L): HA 3.768 3.768 3.998 -0.230 RESID 73 (L): C 178.572 178.572 176.108 2.464 RESID 73 (L): CA 56.602 56.602 55.385 1.217 RESID 73 (L): CB 40.002 40.002 38.841 1.161 RESID 73 (L): H 9.769 9.769 9.015 0.754 RESID 74 (C): N 116.789 116.789 118.104 -1.315 RESID 74 (C): HA 4.422 4.422 4.470 -0.048 RESID 74 (C): C 174.644 174.644 175.934 -1.290 RESID 74 (C): CA 58.560 58.560 59.298 -0.738 RESID 74 (C): CB 44.268 44.268 28.285 15.983 RESID 74 (C): H 8.488 8.488 8.119 0.369 RESID 75 (N): N 118.193 118.193 119.826 -1.633 RESID 75 (N): HA 4.418 4.418 4.726 -0.308 RESID 75 (N): C 175.216 175.216 176.672 -1.456 RESID 75 (N): CA 52.578 52.578 55.269 -2.691 RESID 75 (N): CB 37.613 37.613 37.322 0.291 RESID 75 (N): H 8.432 8.432 7.991 0.441 RESID 76 (H): N 120.329 120.329 120.694 -0.365 RESID 76 (H): HA 4.167 4.167 4.337 -0.170 RESID 76 (H): C 174.631 174.631 174.989 -0.358 RESID 76 (H): CA 59.328 59.328 59.172 0.156 RESID 76 (H): CB 29.708 29.708 29.912 -0.204 RESID 76 (H): H 7.768 7.768 8.498 -0.730 RESID 77 (N): N 115.167 115.167 114.477 0.690 RESID 77 (N): HA 4.558 4.558 4.614 -0.056 RESID 77 (N): C 174.522 174.522 174.515 0.007 RESID 77 (N): CA 52.864 52.864 51.994 0.870 RESID 77 (N): CB 38.719 38.719 38.584 0.135 RESID 77 (N): H 8.457 8.457 8.073 0.384 RESID 78 (V): N 119.202 119.202 120.266 -1.064 RESID 78 (V): HA 3.843 3.843 4.149 -0.306 RESID 78 (V): C 174.709 174.709 173.741 0.968 RESID 78 (V): CA 62.643 62.643 62.785 -0.141 RESID 78 (V): CB 33.309 33.309 33.107 0.202 RESID 78 (V): H 6.691 6.691 7.532 -0.841 RESID 79 (S): HA 4.846 4.846 4.628 0.218 RESID 79 (S): C 174.082 174.082 173.843 0.239 RESID 79 (S): CA 56.222 56.222 57.263 -1.041 RESID 79 (S): CB 64.855 64.855 64.825 0.030 RESID 80 (L): N 126.815 126.815 127.222 -0.407 RESID 80 (L): HA 4.360 4.360 4.461 -0.101 RESID 80 (L): C 176.897 176.897 175.660 1.237 RESID 80 (L): CA 54.300 54.300 53.559 0.741 RESID 80 (L): CB 42.671 42.671 40.147 2.524 RESID 80 (L): H 9.623 9.623 8.744 0.879 RESID 81 (V): N 117.921 117.921 123.427 -5.506 RESID 81 (V): HA 3.944 3.944 3.978 -0.034 RESID 81 (V): C 175.889 175.889 175.405 0.484 RESID 81 (V): CA 62.536 62.536 61.000 1.536 RESID 81 (V): CB 32.869 32.869 31.678 1.190 RESID 81 (V): H 7.824 7.824 7.545 0.279 RESID 82 (L): N 124.533 124.533 130.904 -6.371 RESID 82 (L): HA 4.291 4.291 4.123 0.168 RESID 82 (L): C 177.197 177.197 176.043 1.154 RESID 82 (L): CA 55.131 55.131 56.173 -1.042 RESID 82 (L): CB 42.291 42.291 41.128 1.163 RESID 82 (L): H 8.059 8.059 8.592 -0.533 RESID 83 (E): N 120.926 120.926 123.511 -2.585 RESID 83 (E): HA 4.182 4.182 4.385 -0.203 RESID 83 (E): C 175.897 175.897 174.121 1.776 RESID 83 (E): CA 56.515 56.515 55.758 0.757 RESID 83 (E): CB 30.167 30.167 31.298 -1.131 RESID 83 (E): H 8.047 8.047 8.088 -0.041 RESID 84 (A): N 124.350 124.350 120.887 3.463 RESID 84 (A): HA 4.304 4.304 4.705 -0.401 RESID 84 (A): C 177.704 177.704 176.966 0.738 RESID 84 (A): CA 52.535 52.535 51.419 1.117 RESID 84 (A): CB 19.334 19.334 20.045 -0.711 RESID 84 (A): H 8.162 8.162 8.109 0.053 RESID 85 (T): N 112.934 112.934 114.350 -1.416 RESID 85 (T): HA 4.264 4.264 4.125 0.139 RESID 85 (T): C 174.231 174.231 173.836 0.395 RESID 85 (T): CA 61.831 61.831 62.112 -0.281 RESID 85 (T): CB 69.955 69.955 66.962 2.993 RESID 85 (T): H 7.981 7.981 8.292 -0.311 RESID 86 (Q): N 123.516 123.516 123.414 0.102 RESID 86 (Q): HA 4.610 4.610 4.514 0.096 RESID 86 (Q): C 173.352 173.352 173.846 -0.494 RESID 86 (Q): CA 53.606 53.606 53.287 0.319 RESID 86 (Q): CB 29.094 29.094 28.172 0.922 RESID 86 (Q): H 8.217 8.217 8.041 0.176 RESID 88 (P): HA 4.413 4.413 4.535 -0.122 RESID 88 (P): C 176.930 176.930 176.767 0.163 RESID 88 (P): CA 63.105 63.105 61.613 1.492 RESID 88 (P): CB 32.160 32.160 32.813 -0.653 RESID 89 (S): N 116.298 116.298 116.818 -0.520 RESID 89 (S): HA 4.419 4.419 4.278 0.141 RESID 89 (S): C 174.469 174.469 174.080 0.389 RESID 89 (S): CA 58.378 58.378 59.817 -1.439 RESID 89 (S): CB 63.995 63.995 62.333 1.662 RESID 89 (S): H 8.358 8.358 8.706 -0.348 RESID 90 (E): N 122.340 122.340 115.040 7.300 RESID 90 (E): HA 4.647 4.647 3.962 0.685 RESID 90 (E): C 175.971 175.971 175.791 0.180 RESID 90 (E): CA 56.350 56.350 58.243 -1.893 RESID 90 (E): CB 30.349 30.349 29.018 1.331 RESID 90 (E): H 8.338 8.338 8.536 -0.198 RESID 91 (Q): N 122.043 122.043 118.079 3.964 RESID 91 (Q): HA 4.603 4.603 4.737 -0.134 RESID 91 (Q): C 173.879 173.879 173.840 0.039 RESID 91 (Q): CA 53.624 53.624 53.112 0.512 RESID 91 (Q): CB 29.090 29.090 30.046 -0.956 RESID 91 (Q): H 8.317 8.317 7.630 0.687 RESID 92 (P): HA 4.417 4.417 4.354 0.063 RESID 92 (P): C 177.488 177.488 175.906 1.582 RESID 92 (P): CA 63.383 63.383 63.064 0.319 RESID 92 (P): CB 32.153 32.153 32.195 -0.042 RESID 93 (G): N 109.201 109.201 110.092 -0.891 RESID 93 (G): C 174.619 174.619 172.934 1.685 RESID 93 (G): CA 45.343 45.343 45.664 -0.321 RESID 93 (G): H 8.480 8.480 8.275 0.205 RESID 94 (T): N 112.828 112.828 114.964 -2.136 RESID 94 (T): HA 4.356 4.356 4.570 -0.214 RESID 94 (T): C 174.510 174.510 172.907 1.603 RESID 94 (T): CA 61.816 61.816 62.293 -0.477 RESID 94 (T): CB 69.913 69.913 70.455 -0.542 RESID 94 (T): H 8.044 8.044 8.294 -0.250 RESID 95 (D): N 122.173 122.173 124.419 -2.246 RESID 95 (D): HA 4.606 4.606 4.797 -0.191 RESID 95 (D): C 176.584 176.584 174.919 1.665 RESID 95 (D): CA 54.631 54.631 53.478 1.153 RESID 95 (D): CB 41.067 41.067 43.114 -2.047 RESID 95 (D): H 8.413 8.413 8.438 -0.025 RESID 96 (G): N 109.220 109.220 108.445 0.775 RESID 96 (G): C 173.454 173.454 173.197 0.257 RESID 96 (G): CA 45.665 45.665 45.749 -0.084 RESID 96 (G): H 8.290 8.290 8.241 0.049 N HA C CA CB H RESID 3 (V): 3.291 -0.247 0.174 2.057 -0.071 0.676 RESID 4 (K): 4.700 0.080 -0.563 -0.237 0.978 -0.105 RESID 5 (P): ----- 0.092 -0.197 -0.604 0.497 ----- RESID 6 (S): -2.230 0.151 0.638 -0.538 1.616 -0.589 RESID 7 (R): 6.476 0.516 0.661 -0.974 3.583 0.111 RESID 8 (G): 4.211 ----- -0.695 -0.230 ----- 0.792 RESID 9 (P): ----- -0.153 0.621 0.428 0.014 ----- RESID 10 (L): -2.581 -0.721 -0.416 0.592 0.296 -0.239 RESID 11 (V): -4.146 0.000 -1.528 -0.985 -0.536 1.176 RESID 12 (T): -2.986 -0.535 -1.044 -0.450 -0.979 0.351 RESID 13 (C): 0.979 -0.033 -0.044 -6.117 10.932 0.685 RESID 14 (T): 3.556 -0.158 -1.483 1.118 0.031 0.429 RESID 15 (C): 2.828 -0.719 1.389 0.997 5.790 -0.679 RESID 16 (E): 1.304 -0.278 -2.174 -0.011 0.842 0.828 RESID 17 (S): 5.374 0.584 1.222 -2.045 1.351 -0.980 RESID 18 (P): ----- -0.239 0.169 0.759 -0.326 ----- RESID 19 (H): -0.790 -0.192 1.715 0.508 0.742 0.229 RESID 20 (C): 1.969 -0.286 1.219 0.344 11.344 -0.157 RESID 21 (K): -1.328 -0.032 -0.895 0.671 0.912 0.296 RESID 22 (G): -1.590 ----- -0.755 -1.558 ----- -0.333 RESID 23 (P): ----- -0.056 2.350 0.274 -0.731 ----- RESID 24 (T): -0.428 0.437 -0.640 -1.345 1.452 -0.335 RESID 25 (C): -4.177 0.049 -1.110 -3.651 15.014 0.470 RESID 26 (R): -4.187 1.004 0.290 -1.815 2.303 -0.254 RESID 27 (G): -1.551 ----- -3.173 -0.005 ----- 0.210 RESID 28 (A): 1.279 -1.148 1.257 3.638 -3.037 -0.499 RESID 29 (W): -2.214 -0.208 -0.480 3.896 0.211 0.129 RESID 30 (C): -5.054 0.416 1.791 -6.817 10.666 0.804 RESID 31 (T): -8.476 0.463 3.721 -0.424 1.587 -0.461 RESID 32 (V): 3.530 -0.430 0.043 4.625 -0.380 -0.379 RESID 33 (V): 7.107 -0.155 -0.312 0.178 0.671 0.685 RESID 34 (L): -1.299 0.084 -0.202 -0.117 1.941 0.064 RESID 35 (V): -1.766 0.251 -0.523 0.402 1.492 0.044 RESID 36 (R): 0.027 -0.032 -0.839 0.660 2.526 -0.096 RESID 37 (E): -2.113 0.417 -0.527 -2.255 1.658 0.048 RESID 38 (E): -0.993 0.080 1.444 0.487 0.392 -0.183 RESID 39 (G): -0.157 ----- 0.297 -0.257 ----- 0.129 RESID 40 (R): -4.373 0.112 -0.056 -1.525 1.091 0.139 RESID 41 (H): -2.126 -0.015 -0.548 -1.064 -1.138 0.885 RESID 42 (P): ----- -0.209 0.200 1.515 -0.325 ----- RESID 43 (Q): -2.056 -0.097 -0.436 0.724 1.208 -0.643 RESID 44 (E): -3.915 0.758 0.036 -0.017 2.186 -0.033 RESID 45 (H): -3.233 0.173 0.588 -1.397 2.184 0.303 RESID 46 (R): -1.126 -0.001 1.635 0.501 -1.323 0.339 RESID 47 (G): 4.716 ----- -0.849 2.104 ----- -1.018 RESID 48 (C): -1.768 -0.623 -2.774 2.737 17.490 -0.160 RESID 49 (G): -0.628 ----- -3.359 -2.300 ----- -0.307 RESID 50 (N): -7.444 -0.654 -1.830 -0.217 3.446 -0.484 RESID 51 (L): ----- 0.188 1.125 0.303 3.724 ----- RESID 52 (H): -1.235 0.201 1.546 0.634 -5.601 1.249 RESID 53 (R): -1.839 -1.080 0.842 0.132 -0.921 0.031 RESID 54 (E): -1.715 -0.020 0.147 0.386 -1.202 1.051 RESID 55 (L): 2.185 0.494 1.323 0.601 -0.158 -0.233 RESID 56 (C): -1.133 -0.334 1.273 -1.276 11.038 0.293 RESID 57 (R): -3.239 -0.108 0.600 1.251 0.165 -0.356 RESID 58 (G): -1.889 ----- -0.028 0.634 ----- -0.480 RESID 59 (R): -2.798 0.059 0.941 0.874 -1.775 -0.160 RESID 60 (P): ----- 0.291 1.179 0.006 0.558 ----- RESID 61 (T): -6.940 0.171 -0.846 -0.773 1.293 0.233 RESID 62 (E): -2.940 -0.089 0.523 1.320 1.887 -0.320 RESID 63 (F): 2.282 0.597 0.000 -0.192 2.601 0.849 RESID 64 (V): 2.771 0.665 -0.839 -1.429 0.980 0.071 RESID 65 (N): -6.495 0.037 -0.121 1.324 1.861 -0.122 RESID 66 (H): -4.319 -0.068 -2.066 -0.155 2.673 -0.467 RESID 67 (Y): -2.777 0.257 0.514 -0.591 1.675 0.161 RESID 68 (C): 1.319 0.570 -2.122 -2.518 16.813 0.006 RESID 69 (C): -4.582 0.156 0.273 -3.032 13.384 0.150 RESID 70 (D): -1.638 0.129 -0.069 -0.005 1.041 -0.349 RESID 71 (S): -0.234 0.188 0.318 1.026 0.790 0.029 RESID 72 (H): -0.825 -0.057 0.334 2.445 1.992 -0.120 RESID 73 (L): 4.686 -0.230 2.464 1.217 1.161 0.754 RESID 74 (C): -1.315 -0.048 -1.290 -0.738 15.983 0.369 RESID 75 (N): -1.633 -0.308 -1.456 -2.691 0.291 0.441 RESID 76 (H): -0.365 -0.170 -0.358 0.156 -0.204 -0.730 RESID 77 (N): 0.690 -0.056 0.007 0.870 0.135 0.384 RESID 78 (V): -1.064 -0.306 0.968 -0.141 0.202 -0.841 RESID 79 (S): ----- 0.218 0.239 -1.041 0.030 ----- RESID 80 (L): -0.407 -0.101 1.237 0.741 2.524 0.879 RESID 81 (V): -5.506 -0.034 0.484 1.536 1.190 0.279 RESID 82 (L): -6.371 0.168 1.154 -1.042 1.163 -0.533 RESID 83 (E): -2.585 -0.203 1.776 0.757 -1.131 -0.041 RESID 84 (A): 3.463 -0.401 0.738 1.117 -0.711 0.053 RESID 85 (T): -1.416 0.139 0.395 -0.281 2.993 -0.311 RESID 86 (Q): 0.102 0.096 -0.494 0.319 0.922 0.176 RESID 88 (P): ----- -0.122 0.163 1.492 -0.653 ----- RESID 89 (S): -0.520 0.141 0.389 -1.439 1.662 -0.348 RESID 90 (E): 7.300 0.685 0.180 -1.893 1.331 -0.198 RESID 91 (Q): 3.964 -0.134 0.039 0.512 -0.956 0.687 RESID 92 (P): ----- 0.063 1.582 0.319 -0.042 ----- RESID 93 (G): -0.891 ----- 1.685 -0.321 ----- 0.205 RESID 94 (T): -2.136 -0.214 1.603 -0.477 -0.542 -0.250 RESID 95 (D): -2.246 -0.191 1.665 1.153 -2.047 -0.025 RESID 96 (G): 0.775 ----- 0.257 -0.084 ----- 0.049 DATA CS_STAT_INFO N RMS: 3.370 ppm Count: 83 Average Difference: 0.782 +/- 3.298 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 103 Average Difference: 0.035 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 1.216 ppm Count: 94 Average Difference: -0.135 +/- 1.215 ppm DATA CS_STAT_INFO CA RMS: 1.675 ppm Count: 94 Average Difference: 0.068 +/- 1.683 ppm DATA CS_STAT_INFO CB RMS: 4.812 ppm Count: 85 Average Difference: -2.060 +/- 4.375 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 83 Average Difference: -0.053 +/- 0.490 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.409 4.409 4.580 -0.171 RESID 2 (P): C 176.726 176.726 177.135 -0.409 RESID 2 (P): CA 63.021 63.021 62.059 0.962 RESID 2 (P): CB 32.135 32.135 33.356 -1.221 RESID 3 (V): N 120.494 120.494 122.975 -2.481 RESID 3 (V): HA 3.994 3.994 3.972 0.022 RESID 3 (V): C 175.979 175.979 175.033 0.946 RESID 3 (V): CA 62.467 62.467 61.578 0.889 RESID 3 (V): CB 32.545 32.545 29.256 3.289 RESID 3 (V): H 8.140 8.140 8.369 -0.229 RESID 4 (K): N 126.411 126.411 119.779 6.632 RESID 4 (K): HA 4.584 4.584 4.024 0.560 RESID 4 (K): C 174.350 174.350 174.224 0.126 RESID 4 (K): CA 54.055 54.055 56.217 -2.162 RESID 4 (K): CB 32.579 32.579 31.340 1.239 RESID 4 (K): H 8.276 8.276 8.117 0.159 RESID 5 (P): HA 4.425 4.425 4.312 0.113 RESID 5 (P): C 176.929 176.929 176.090 0.839 RESID 5 (P): CA 63.195 63.195 63.943 -0.748 RESID 5 (P): CB 32.088 32.088 30.344 1.744 RESID 6 (S): N 115.564 115.564 114.487 1.077 RESID 6 (S): HA 4.379 4.379 4.446 -0.067 RESID 6 (S): C 174.458 174.458 174.117 0.341 RESID 6 (S): CA 58.418 58.418 58.847 -0.429 RESID 6 (S): CB 63.981 63.981 64.034 -0.053 RESID 6 (S): H 8.283 8.283 8.470 -0.187 RESID 7 (R): N 122.599 122.599 122.051 0.548 RESID 7 (R): HA 4.424 4.424 3.811 0.613 RESID 7 (R): C 176.216 176.216 175.928 0.288 RESID 7 (R): CA 56.083 56.083 57.487 -1.404 RESID 7 (R): CB 31.142 31.142 27.772 3.370 RESID 7 (R): H 8.321 8.321 8.423 -0.102 RESID 8 (G): N 110.092 110.092 105.934 4.158 RESID 8 (G): C 171.536 171.536 171.896 -0.360 RESID 8 (G): CA 44.474 44.474 44.718 -0.243 RESID 8 (G): H 8.248 8.248 7.621 0.627 RESID 9 (P): HA 4.425 4.425 4.571 -0.146 RESID 9 (P): C 176.675 176.675 175.680 0.995 RESID 9 (P): CA 63.200 63.200 62.454 0.746 RESID 9 (P): CB 32.242 32.242 31.859 0.383 RESID 10 (L): N 120.335 120.335 126.776 -6.441 RESID 10 (L): HA 4.515 4.515 4.568 -0.053 RESID 10 (L): C 176.413 176.413 176.730 -0.317 RESID 10 (L): CA 54.400 54.400 54.468 -0.068 RESID 10 (L): CB 43.946 43.946 41.783 2.163 RESID 10 (L): H 8.018 8.018 8.493 -0.475 RESID 11 (V): N 120.543 120.543 125.566 -5.023 RESID 11 (V): HA 4.455 4.455 4.311 0.144 RESID 11 (V): C 174.141 174.141 176.069 -1.928 RESID 11 (V): CA 60.268 60.268 61.348 -1.080 RESID 11 (V): CB 35.006 35.006 33.289 1.717 RESID 11 (V): H 9.111 9.111 7.998 1.113 RESID 12 (T): N 120.707 120.707 124.201 -3.494 RESID 12 (T): HA 4.883 4.883 4.759 0.124 RESID 12 (T): C 173.103 173.103 173.663 -0.560 RESID 12 (T): CA 62.760 62.760 63.470 -0.710 RESID 12 (T): CB 69.037 69.037 69.740 -0.703 RESID 12 (T): H 8.886 8.886 8.679 0.207 RESID 13 (C): N 124.651 124.651 123.588 1.063 RESID 13 (C): HA 4.882 4.882 4.845 0.037 RESID 13 (C): C 174.463 174.463 173.486 0.977 RESID 13 (C): CA 52.122 52.122 58.623 -6.501 RESID 13 (C): CB 42.407 42.407 32.053 10.354 RESID 13 (C): H 9.165 9.165 8.427 0.738 RESID 14 (T): N 121.496 121.496 119.030 2.466 RESID 14 (T): HA 4.001 4.001 4.235 -0.234 RESID 14 (T): C 172.453 172.453 174.416 -1.963 RESID 14 (T): CA 66.024 66.024 64.928 1.096 RESID 14 (T): CB 69.319 69.319 68.598 0.721 RESID 14 (T): H 8.931 8.931 8.639 0.292 RESID 15 (C): N 129.296 129.296 127.506 1.790 RESID 15 (C): HA 5.034 5.034 5.758 -0.724 RESID 15 (C): C 174.111 174.111 174.092 0.019 RESID 15 (C): CA 57.007 57.007 55.965 1.042 RESID 15 (C): CB 37.153 37.153 30.905 6.248 RESID 15 (C): H 8.227 8.227 8.874 -0.647 RESID 16 (E): N 127.625 127.625 127.961 -0.336 RESID 16 (E): HA 4.513 4.513 4.456 0.057 RESID 16 (E): C 173.185 173.185 174.619 -1.434 RESID 16 (E): CA 56.082 56.082 56.529 -0.447 RESID 16 (E): CB 32.050 32.050 32.261 -0.211 RESID 16 (E): H 9.106 9.106 8.561 0.545 RESID 17 (S): N 123.384 123.384 117.222 6.162 RESID 17 (S): HA 4.503 4.503 3.948 0.555 RESID 17 (S): C 172.946 172.946 171.973 0.973 RESID 17 (S): CA 57.341 57.341 59.909 -2.568 RESID 17 (S): CB 63.379 63.379 61.862 1.517 RESID 17 (S): H 7.770 7.770 8.612 -0.842 RESID 18 (P): HA 4.352 4.352 4.461 -0.109 RESID 18 (P): C 176.600 176.600 176.510 0.090 RESID 18 (P): CA 64.427 64.427 63.540 0.887 RESID 18 (P): CB 32.007 32.007 32.184 -0.177 RESID 19 (H): N 113.110 113.110 114.506 -1.396 RESID 19 (H): HA 4.678 4.678 4.729 -0.051 RESID 19 (H): C 175.396 175.396 174.579 0.817 RESID 19 (H): CA 55.029 55.029 55.042 -0.014 RESID 19 (H): CB 29.408 29.408 29.522 -0.114 RESID 19 (H): H 7.898 7.898 7.685 0.213 RESID 20 (C): N 119.283 119.283 119.921 -0.638 RESID 20 (C): HA 4.364 4.364 4.601 -0.237 RESID 20 (C): C 174.956 174.956 173.504 1.452 RESID 20 (C): CA 57.764 57.764 57.497 0.267 RESID 20 (C): CB 42.002 42.002 29.360 12.642 RESID 20 (C): H 7.305 7.305 7.604 -0.299 RESID 21 (K): N 124.199 124.199 124.357 -0.158 RESID 21 (K): HA 4.403 4.403 4.391 0.012 RESID 21 (K): C 175.650 175.650 176.159 -0.509 RESID 21 (K): CA 56.112 56.112 55.593 0.519 RESID 21 (K): CB 32.166 32.166 31.146 1.020 RESID 21 (K): H 8.851 8.851 8.617 0.234 RESID 22 (G): N 108.943 108.943 108.257 0.686 RESID 22 (G): C 171.467 171.467 173.024 -1.557 RESID 22 (G): CA 44.437 44.437 44.696 -0.259 RESID 22 (G): H 7.768 7.768 7.587 0.181 RESID 23 (P): HA 4.814 4.814 4.250 0.564 RESID 23 (P): C 177.578 177.578 175.958 1.620 RESID 23 (P): CA 64.210 64.210 64.075 0.135 RESID 23 (P): CB 32.385 32.385 31.417 0.968 RESID 24 (T): N 108.931 108.931 108.660 0.271 RESID 24 (T): HA 5.358 5.358 5.049 0.309 RESID 24 (T): C 173.043 173.043 173.853 -0.810 RESID 24 (T): CA 59.041 59.041 60.347 -1.306 RESID 24 (T): CB 73.255 73.255 71.580 1.675 RESID 24 (T): H 7.599 7.599 8.024 -0.425 RESID 25 (C): N 115.152 115.152 120.519 -5.367 RESID 25 (C): HA 4.866 4.866 4.889 -0.023 RESID 25 (C): C 171.952 171.952 173.613 -1.661 RESID 25 (C): CA 53.487 53.487 57.340 -3.853 RESID 25 (C): CB 46.385 46.385 30.715 15.670 RESID 25 (C): H 8.872 8.872 8.462 0.410 RESID 26 (R): N 119.551 119.551 125.737 -6.186 RESID 26 (R): HA 5.577 5.577 4.676 0.901 RESID 26 (R): C 176.621 176.621 176.069 0.552 RESID 26 (R): CA 54.125 54.125 56.716 -2.591 RESID 26 (R): CB 32.588 32.588 31.358 1.230 RESID 26 (R): H 8.481 8.481 8.678 -0.197 RESID 27 (G): N 111.192 111.192 109.421 1.771 RESID 27 (G): C 170.250 170.250 172.683 -2.433 RESID 27 (G): CA 45.133 45.133 46.026 -0.893 RESID 27 (G): H 8.866 8.866 8.257 0.609 RESID 28 (A): N 123.763 123.763 122.675 1.088 RESID 28 (A): HA 4.413 4.413 4.987 -0.574 RESID 28 (A): C 177.525 177.525 175.957 1.568 RESID 28 (A): CA 54.717 54.717 51.618 3.099 RESID 28 (A): CB 19.214 19.214 20.614 -1.400 RESID 28 (A): H 7.732 7.732 8.486 -0.754 RESID 29 (W): N 112.576 112.576 114.118 -1.542 RESID 29 (W): HA 4.640 4.640 4.721 -0.081 RESID 29 (W): C 172.901 172.901 174.060 -1.159 RESID 29 (W): CA 57.762 57.762 53.840 3.922 RESID 29 (W): CB 29.606 29.606 29.508 0.098 RESID 29 (W): H 7.830 7.830 7.131 0.699 RESID 30 (C): N 116.421 116.421 121.621 -5.200 RESID 30 (C): HA 5.894 5.894 5.624 0.270 RESID 30 (C): C 176.719 176.719 175.618 1.101 RESID 30 (C): CA 51.697 51.697 58.628 -6.931 RESID 30 (C): CB 38.255 38.255 26.949 11.306 RESID 30 (C): H 9.319 9.319 8.931 0.388 RESID 31 (T): N 110.073 110.073 118.351 -8.278 RESID 31 (T): HA 5.917 5.917 5.683 0.234 RESID 31 (T): C 177.249 177.249 174.330 2.919 RESID 31 (T): CA 59.845 59.845 59.980 -0.135 RESID 31 (T): CB 72.586 72.586 70.730 1.856 RESID 31 (T): H 8.936 8.936 9.277 -0.341 RESID 32 (V): N 122.685 122.685 121.917 0.768 RESID 32 (V): HA 4.762 4.762 4.980 -0.218 RESID 32 (V): C 173.813 173.813 174.134 -0.321 RESID 32 (V): CA 63.719 63.719 59.775 3.944 RESID 32 (V): CB 34.872 34.872 34.930 -0.058 RESID 32 (V): H 8.841 8.841 8.793 0.048 RESID 33 (V): N 124.915 124.915 120.006 4.909 RESID 33 (V): HA 4.787 4.787 4.745 0.042 RESID 33 (V): C 174.014 174.014 174.298 -0.284 RESID 33 (V): CA 60.462 60.462 61.091 -0.629 RESID 33 (V): CB 35.688 35.688 34.617 1.071 RESID 33 (V): H 9.047 9.047 7.876 1.171 RESID 34 (L): N 127.771 127.771 128.955 -1.184 RESID 34 (L): HA 4.889 4.889 4.705 0.184 RESID 34 (L): C 175.433 175.433 175.735 -0.302 RESID 34 (L): CA 54.015 54.015 54.438 -0.423 RESID 34 (L): CB 44.427 44.427 42.933 1.494 RESID 34 (L): H 8.450 8.450 8.318 0.132 RESID 35 (V): N 125.904 125.904 129.171 -3.267 RESID 35 (V): HA 4.376 4.376 4.082 0.294 RESID 35 (V): C 175.098 175.098 175.225 -0.127 RESID 35 (V): CA 61.301 61.301 61.708 -0.407 RESID 35 (V): CB 34.190 34.190 31.398 2.792 RESID 35 (V): H 8.868 8.868 8.969 -0.101 RESID 36 (R): N 127.282 127.282 127.304 -0.022 RESID 36 (R): HA 4.516 4.516 4.271 0.245 RESID 36 (R): C 175.068 175.068 175.795 -0.727 RESID 36 (R): CA 55.524 55.524 55.349 0.175 RESID 36 (R): CB 31.603 31.603 30.887 0.716 RESID 36 (R): H 8.665 8.665 8.639 0.026 RESID 37 (E): N 124.628 124.628 119.275 5.353 RESID 37 (E): HA 4.398 4.398 4.149 0.249 RESID 37 (E): C 175.762 175.762 175.729 0.033 RESID 37 (E): CA 55.477 55.477 56.745 -1.268 RESID 37 (E): CB 31.724 31.724 28.124 3.600 RESID 37 (E): H 8.458 8.458 8.673 -0.215 RESID 38 (E): N 123.236 123.236 126.382 -3.146 RESID 38 (E): HA 4.028 4.028 4.339 -0.311 RESID 38 (E): C 177.354 177.354 177.071 0.283 RESID 38 (E): CA 57.924 57.924 54.879 3.045 RESID 38 (E): CB 29.270 29.270 28.401 0.869 RESID 38 (E): H 8.628 8.628 8.163 0.465 RESID 39 (G): N 111.764 111.764 114.897 -3.133 RESID 39 (G): C 173.954 173.954 174.817 -0.863 RESID 39 (G): CA 45.592 45.592 46.128 -0.536 RESID 39 (G): H 8.670 8.670 8.353 0.317 RESID 40 (R): N 118.313 118.313 122.118 -3.805 RESID 40 (R): HA 4.589 4.589 4.478 0.111 RESID 40 (R): C 175.874 175.874 175.222 0.652 RESID 40 (R): CA 54.585 54.585 56.653 -2.067 RESID 40 (R): CB 32.502 32.502 31.562 0.940 RESID 40 (R): H 7.905 7.905 7.945 -0.040 RESID 41 (H): N 120.013 120.013 113.729 6.284 RESID 41 (H): HA 4.855 4.855 4.833 0.022 RESID 41 (H): C 173.290 173.290 172.366 0.924 RESID 41 (H): CA 54.206 54.206 53.377 0.829 RESID 41 (H): CB 28.189 28.189 30.812 -2.623 RESID 41 (H): H 8.512 8.512 7.980 0.532 RESID 42 (P): HA 4.640 4.640 4.613 0.027 RESID 42 (P): C 175.777 175.777 175.834 -0.057 RESID 42 (P): CA 63.520 63.520 62.827 0.694 RESID 42 (P): CB 32.493 32.493 32.123 0.370 RESID 43 (Q): N 120.474 120.474 123.399 -2.925 RESID 43 (Q): HA 4.597 4.597 4.574 0.023 RESID 43 (Q): C 173.963 173.963 174.837 -0.874 RESID 43 (Q): CA 54.484 54.484 53.969 0.515 RESID 43 (Q): CB 32.563 32.563 32.307 0.256 RESID 43 (Q): H 8.524 8.524 8.608 -0.084 RESID 44 (E): N 122.323 122.323 124.282 -1.959 RESID 44 (E): HA 5.087 5.087 4.578 0.509 RESID 44 (E): C 175.650 175.650 175.771 -0.121 RESID 44 (E): CA 55.435 55.435 55.726 -0.291 RESID 44 (E): CB 31.538 31.538 30.260 1.278 RESID 44 (E): H 8.751 8.751 8.720 0.031 RESID 45 (H): N 122.818 122.818 125.362 -2.544 RESID 45 (H): HA 5.389 5.389 5.035 0.354 RESID 45 (H): C 174.918 174.918 174.075 0.843 RESID 45 (H): CA 53.158 53.158 54.784 -1.626 RESID 45 (H): CB 33.390 33.390 31.736 1.653 RESID 45 (H): H 9.202 9.202 8.905 0.297 RESID 46 (R): N 122.260 122.260 121.119 1.141 RESID 46 (R): HA 5.217 5.217 5.391 -0.174 RESID 46 (R): C 176.255 176.255 174.936 1.319 RESID 46 (R): CA 54.844 54.844 54.009 0.835 RESID 46 (R): CB 32.393 32.393 34.324 -1.931 RESID 46 (R): H 8.847 8.847 8.618 0.229 RESID 47 (G): N 114.135 114.135 107.563 6.572 RESID 47 (G): C 171.175 171.175 172.366 -1.191 RESID 47 (G): CA 47.672 47.672 45.768 1.904 RESID 47 (G): H 8.210 8.210 8.344 -0.134 RESID 48 (C): N 118.698 118.698 121.055 -2.357 RESID 48 (C): HA 5.192 5.192 5.733 -0.541 RESID 48 (C): C 173.522 173.522 177.088 -3.566 RESID 48 (C): CA 58.600 58.600 55.882 2.718 RESID 48 (C): CB 44.933 44.933 28.205 16.728 RESID 48 (C): H 8.322 8.322 8.268 0.054 RESID 49 (G): N 112.213 112.213 111.369 0.844 RESID 49 (G): C 170.413 170.413 174.909 -4.496 RESID 49 (G): CA 43.104 43.104 45.913 -2.809 RESID 49 (G): H 8.679 8.679 8.958 -0.279 RESID 50 (N): N 115.420 115.420 117.253 -1.833 RESID 50 (N): HA 4.028 4.028 4.244 -0.216 RESID 50 (N): C 173.574 173.574 174.779 -1.205 RESID 50 (N): CA 54.381 54.381 56.102 -1.721 RESID 50 (N): CB 42.721 42.721 38.019 4.702 RESID 50 (N): H 8.103 8.103 8.421 -0.318 RESID 51 (L): HA 4.655 4.655 4.463 0.192 RESID 51 (L): C 176.323 176.323 175.368 0.955 RESID 51 (L): CA 54.399 54.399 54.678 -0.279 RESID 51 (L): CB 45.606 45.606 41.929 3.677 RESID 52 (H): N 115.835 115.835 122.004 -6.169 RESID 52 (H): HA 4.987 4.987 4.806 0.181 RESID 52 (H): C 176.442 176.442 175.326 1.116 RESID 52 (H): CA 55.983 55.983 56.681 -0.698 RESID 52 (H): CB 26.270 26.270 30.530 -4.260 RESID 52 (H): H 8.904 8.904 7.910 0.994 RESID 53 (R): N 124.169 124.169 126.915 -2.746 RESID 53 (R): HA 3.320 3.320 4.449 -1.129 RESID 53 (R): C 177.862 177.862 177.386 0.476 RESID 53 (R): CA 57.358 57.358 57.828 -0.470 RESID 53 (R): CB 29.654 29.654 30.360 -0.706 RESID 53 (R): H 8.876 8.876 8.795 0.081 RESID 54 (E): N 118.465 118.465 119.412 -0.947 RESID 54 (E): HA 4.033 4.033 4.019 0.014 RESID 54 (E): C 177.704 177.704 177.447 0.257 RESID 54 (E): CA 58.743 58.743 58.847 -0.104 RESID 54 (E): CB 26.944 26.944 28.496 -1.552 RESID 54 (E): H 9.759 9.759 8.796 0.963 RESID 55 (L): N 120.238 120.238 118.060 2.178 RESID 55 (L): HA 4.056 4.056 4.110 -0.054 RESID 55 (L): C 177.601 177.601 176.376 1.225 RESID 55 (L): CA 55.882 55.882 54.930 0.952 RESID 55 (L): CB 41.225 41.225 40.961 0.264 RESID 55 (L): H 7.351 7.351 7.705 -0.354 RESID 56 (C): N 115.234 115.234 117.221 -1.987 RESID 56 (C): HA 4.261 4.261 4.235 0.026 RESID 56 (C): C 175.060 175.060 173.897 1.163 RESID 56 (C): CA 55.883 55.883 58.414 -2.531 RESID 56 (C): CB 38.516 38.516 28.981 9.535 RESID 56 (C): H 7.640 7.640 7.619 0.021 RESID 57 (R): N 119.272 119.272 120.166 -0.894 RESID 57 (R): HA 4.484 4.484 4.677 -0.193 RESID 57 (R): C 176.114 176.114 175.782 0.332 RESID 57 (R): CA 55.323 55.323 54.075 1.248 RESID 57 (R): CB 31.650 31.650 29.395 2.255 RESID 57 (R): H 7.626 7.626 7.621 0.005 RESID 58 (G): N 108.813 108.813 109.838 -1.025 RESID 58 (G): C 173.663 173.663 173.500 0.163 RESID 58 (G): CA 45.357 45.357 43.962 1.395 RESID 58 (G): H 8.139 8.139 8.122 0.017 RESID 59 (R): N 121.042 121.042 118.925 2.117 RESID 59 (R): HA 4.756 4.756 4.595 0.161 RESID 59 (R): C 174.784 174.784 173.398 1.386 RESID 59 (R): CA 53.834 53.834 53.313 0.521 RESID 59 (R): CB 30.716 30.716 32.878 -2.162 RESID 59 (R): H 8.216 8.216 8.223 -0.007 RESID 60 (P): HA 4.474 4.474 4.508 -0.034 RESID 60 (P): C 176.726 176.726 175.878 0.848 RESID 60 (P): CA 63.849 63.849 63.282 0.567 RESID 60 (P): CB 31.909 31.909 32.074 -0.165 RESID 61 (T): N 110.945 110.945 117.321 -6.376 RESID 61 (T): HA 4.426 4.426 4.338 0.088 RESID 61 (T): C 174.238 174.238 174.897 -0.659 RESID 61 (T): CA 61.219 61.219 62.530 -1.311 RESID 61 (T): CB 70.449 70.449 69.266 1.183 RESID 61 (T): H 7.940 7.940 8.479 -0.539 RESID 62 (E): N 119.936 119.936 122.047 -2.111 RESID 62 (E): HA 4.170 4.170 4.051 0.119 RESID 62 (E): C 175.889 175.889 175.414 0.475 RESID 62 (E): CA 57.090 57.090 56.848 0.242 RESID 62 (E): CB 30.109 30.109 29.446 0.663 RESID 62 (E): H 8.342 8.342 8.686 -0.344 RESID 63 (F): N 117.934 117.934 111.602 6.332 RESID 63 (F): HA 4.599 4.599 4.150 0.449 RESID 63 (F): C 175.367 175.367 174.301 1.066 RESID 63 (F): CA 58.150 58.150 57.623 0.527 RESID 63 (F): CB 39.511 39.511 36.556 2.955 RESID 63 (F): H 8.137 8.137 8.084 0.053 RESID 64 (V): N 120.294 120.294 119.442 0.852 RESID 64 (V): HA 4.383 4.383 4.121 0.262 RESID 64 (V): C 174.649 174.649 175.623 -0.974 RESID 64 (V): CA 62.287 62.287 61.502 0.784 RESID 64 (V): CB 33.405 33.405 33.411 -0.006 RESID 64 (V): H 7.792 7.792 7.787 0.005 RESID 65 (N): N 121.166 121.166 121.810 -0.644 RESID 65 (N): HA 4.897 4.897 4.864 0.033 RESID 65 (N): C 173.716 173.716 173.713 0.003 RESID 65 (N): CA 52.908 52.908 52.646 0.262 RESID 65 (N): CB 40.357 40.357 39.042 1.315 RESID 65 (N): H 8.455 8.455 8.707 -0.252 RESID 66 (H): N 121.303 121.303 120.221 1.082 RESID 66 (H): HA 5.051 5.051 5.759 -0.708 RESID 66 (H): C 172.730 172.730 174.020 -1.290 RESID 66 (H): CA 55.764 55.764 54.343 1.421 RESID 66 (H): CB 31.856 31.856 28.600 3.256 RESID 66 (H): H 8.128 8.128 7.675 0.453 RESID 67 (Y): N 125.626 125.626 126.254 -0.628 RESID 67 (Y): HA 4.937 4.937 4.971 -0.034 RESID 67 (Y): C 174.178 174.178 173.821 0.357 RESID 67 (Y): CA 57.181 57.181 57.273 -0.092 RESID 67 (Y): CB 42.147 42.147 41.528 0.619 RESID 67 (Y): H 9.065 9.065 8.715 0.350 RESID 68 (C): N 123.801 123.801 118.452 5.349 RESID 68 (C): HA 5.799 5.799 5.312 0.487 RESID 68 (C): C 171.347 171.347 173.112 -1.765 RESID 68 (C): CA 51.895 51.895 55.121 -3.227 RESID 68 (C): CB 45.198 45.198 28.881 16.317 RESID 68 (C): H 7.902 7.902 7.161 0.741 RESID 69 (C): N 115.715 115.715 121.160 -5.445 RESID 69 (C): HA 4.782 4.782 4.500 0.282 RESID 69 (C): C 173.552 173.552 174.156 -0.604 RESID 69 (C): CA 54.996 54.996 58.605 -3.609 RESID 69 (C): CB 44.900 44.900 30.158 14.742 RESID 69 (C): H 8.843 8.843 8.183 0.660 RESID 70 (D): N 120.487 120.487 120.517 -0.030 RESID 70 (D): HA 5.164 5.164 4.831 0.333 RESID 70 (D): C 174.507 174.507 175.246 -0.739 RESID 70 (D): CA 54.827 54.827 54.245 0.582 RESID 70 (D): CB 42.481 42.481 42.240 0.241 RESID 70 (D): H 8.531 8.531 8.643 -0.112 RESID 71 (S): N 113.179 113.179 114.631 -1.452 RESID 71 (S): HA 4.896 4.896 4.732 0.164 RESID 71 (S): C 173.387 173.387 173.588 -0.201 RESID 71 (S): CA 57.709 57.709 57.251 0.459 RESID 71 (S): CB 66.587 66.587 66.088 0.499 RESID 71 (S): H 7.641 7.641 7.627 0.014 RESID 72 (H): N 119.348 119.348 119.133 0.215 RESID 72 (H): HA 4.538 4.538 4.571 -0.033 RESID 72 (H): C 176.173 176.173 176.299 -0.126 RESID 72 (H): CA 58.734 58.734 55.986 2.748 RESID 72 (H): CB 31.776 31.776 29.976 1.800 RESID 72 (H): H 8.308 8.308 8.597 -0.289 RESID 73 (L): N 123.124 123.124 120.541 2.583 RESID 73 (L): HA 3.768 3.768 3.898 -0.130 RESID 73 (L): C 178.572 178.572 176.326 2.246 RESID 73 (L): CA 56.602 56.602 55.425 1.177 RESID 73 (L): CB 40.002 40.002 39.174 0.828 RESID 73 (L): H 9.769 9.769 8.940 0.829 RESID 74 (C): N 116.789 116.789 120.109 -3.320 RESID 74 (C): HA 4.422 4.422 4.440 -0.018 RESID 74 (C): C 174.644 174.644 176.851 -2.207 RESID 74 (C): CA 58.560 58.560 59.929 -1.369 RESID 74 (C): CB 44.268 44.268 28.526 15.742 RESID 74 (C): H 8.488 8.488 8.742 -0.254 RESID 75 (N): N 118.193 118.193 119.016 -0.823 RESID 75 (N): HA 4.418 4.418 4.595 -0.177 RESID 75 (N): C 175.216 175.216 176.790 -1.574 RESID 75 (N): CA 52.578 52.578 55.224 -2.646 RESID 75 (N): CB 37.613 37.613 37.944 -0.331 RESID 75 (N): H 8.432 8.432 8.231 0.201 RESID 76 (H): N 120.329 120.329 120.714 -0.385 RESID 76 (H): HA 4.167 4.167 4.381 -0.214 RESID 76 (H): C 174.631 174.631 174.507 0.124 RESID 76 (H): CA 59.328 59.328 58.548 0.780 RESID 76 (H): CB 29.708 29.708 29.949 -0.241 RESID 76 (H): H 7.768 7.768 8.419 -0.651 RESID 77 (N): N 115.167 115.167 113.723 1.444 RESID 77 (N): HA 4.558 4.558 4.712 -0.154 RESID 77 (N): C 174.522 174.522 174.061 0.461 RESID 77 (N): CA 52.864 52.864 52.337 0.527 RESID 77 (N): CB 38.719 38.719 38.911 -0.192 RESID 77 (N): H 8.457 8.457 7.760 0.697 RESID 78 (V): N 119.202 119.202 119.500 -0.298 RESID 78 (V): HA 3.843 3.843 4.204 -0.361 RESID 78 (V): C 174.709 174.709 174.517 0.192 RESID 78 (V): CA 62.643 62.643 60.767 1.877 RESID 78 (V): CB 33.309 33.309 34.585 -1.276 RESID 78 (V): H 6.691 6.691 7.121 -0.430 RESID 79 (S): HA 4.846 4.846 4.904 -0.058 RESID 79 (S): C 174.082 174.082 173.284 0.798 RESID 79 (S): CA 56.222 56.222 57.507 -1.285 RESID 79 (S): CB 64.855 64.855 65.606 -0.751 RESID 80 (L): N 126.815 126.815 126.536 0.279 RESID 80 (L): HA 4.360 4.360 4.604 -0.244 RESID 80 (L): C 176.897 176.897 177.433 -0.536 RESID 80 (L): CA 54.300 54.300 53.346 0.953 RESID 80 (L): CB 42.671 42.671 39.918 2.753 RESID 80 (L): H 9.623 9.623 9.530 0.093 RESID 81 (V): N 117.921 117.921 120.740 -2.819 RESID 81 (V): HA 3.944 3.944 3.887 0.057 RESID 81 (V): C 175.889 175.889 176.544 -0.655 RESID 81 (V): CA 62.536 62.536 65.201 -2.665 RESID 81 (V): CB 32.869 32.869 31.999 0.870 RESID 81 (V): H 7.824 7.824 7.663 0.161 RESID 82 (L): N 124.533 124.533 117.133 7.400 RESID 82 (L): HA 4.291 4.291 4.452 -0.161 RESID 82 (L): C 177.197 177.197 176.870 0.327 RESID 82 (L): CA 55.131 55.131 54.830 0.301 RESID 82 (L): CB 42.291 42.291 40.950 1.341 RESID 82 (L): H 8.059 8.059 7.754 0.305 RESID 83 (E): N 120.926 120.926 121.010 -0.084 RESID 83 (E): HA 4.182 4.182 4.472 -0.290 RESID 83 (E): C 175.897 175.897 175.511 0.386 RESID 83 (E): CA 56.515 56.515 53.759 2.756 RESID 83 (E): CB 30.167 30.167 29.060 1.107 RESID 83 (E): H 8.047 8.047 8.006 0.041 RESID 84 (A): N 124.350 124.350 128.249 -3.899 RESID 84 (A): HA 4.304 4.304 4.101 0.203 RESID 84 (A): C 177.704 177.704 177.757 -0.053 RESID 84 (A): CA 52.535 52.535 53.635 -1.100 RESID 84 (A): CB 19.334 19.334 18.318 1.016 RESID 84 (A): H 8.162 8.162 8.240 -0.078 RESID 85 (T): N 112.934 112.934 112.024 0.910 RESID 85 (T): HA 4.264 4.264 4.061 0.203 RESID 85 (T): C 174.231 174.231 173.613 0.618 RESID 85 (T): CA 61.831 61.831 64.007 -2.176 RESID 85 (T): CB 69.955 69.955 67.355 2.600 RESID 85 (T): H 7.981 7.981 8.908 -0.927 RESID 86 (Q): N 123.516 123.516 118.025 5.491 RESID 86 (Q): HA 4.610 4.610 4.989 -0.379 RESID 86 (Q): C 173.352 173.352 173.567 -0.215 RESID 86 (Q): CA 53.606 53.606 53.605 0.001 RESID 86 (Q): CB 29.094 29.094 29.402 -0.308 RESID 86 (Q): H 8.217 8.217 8.025 0.192 RESID 88 (P): HA 4.413 4.413 4.527 -0.114 RESID 88 (P): C 176.930 176.930 175.754 1.176 RESID 88 (P): CA 63.105 63.105 62.114 0.991 RESID 88 (P): CB 32.160 32.160 32.175 -0.014 RESID 89 (S): N 116.298 116.298 115.803 0.495 RESID 89 (S): HA 4.419 4.419 4.481 -0.062 RESID 89 (S): C 174.469 174.469 174.010 0.459 RESID 89 (S): CA 58.378 58.378 57.311 1.067 RESID 89 (S): CB 63.995 63.995 64.191 -0.196 RESID 89 (S): H 8.358 8.358 8.071 0.287 RESID 90 (E): N 122.340 122.340 122.243 0.097 RESID 90 (E): HA 4.647 4.647 3.809 0.838 RESID 90 (E): C 175.971 175.971 174.922 1.049 RESID 90 (E): CA 56.350 56.350 57.825 -1.475 RESID 90 (E): CB 30.349 30.349 28.689 1.660 RESID 90 (E): H 8.338 8.338 8.517 -0.179 RESID 91 (Q): N 122.043 122.043 120.566 1.477 RESID 91 (Q): HA 4.603 4.603 4.778 -0.175 RESID 91 (Q): C 173.879 173.879 174.463 -0.584 RESID 91 (Q): CA 53.624 53.624 53.616 0.008 RESID 91 (Q): CB 29.090 29.090 29.152 -0.062 RESID 91 (Q): H 8.317 8.317 8.317 0.000 RESID 92 (P): HA 4.417 4.417 4.729 -0.312 RESID 92 (P): C 177.488 177.488 176.135 1.353 RESID 92 (P): CA 63.383 63.383 62.939 0.444 RESID 92 (P): CB 32.153 32.153 32.684 -0.531 RESID 93 (G): N 109.201 109.201 106.837 2.364 RESID 93 (G): C 174.619 174.619 172.512 2.107 RESID 93 (G): CA 45.343 45.343 44.827 0.516 RESID 93 (G): H 8.480 8.480 7.762 0.718 RESID 94 (T): N 112.828 112.828 112.149 0.679 RESID 94 (T): HA 4.356 4.356 4.046 0.310 RESID 94 (T): C 174.510 174.510 173.633 0.877 RESID 94 (T): CA 61.816 61.816 62.415 -0.599 RESID 94 (T): CB 69.913 69.913 69.204 0.709 RESID 94 (T): H 8.044 8.044 8.025 0.019 RESID 95 (D): N 122.173 122.173 119.720 2.453 RESID 95 (D): HA 4.606 4.606 4.601 0.005 RESID 95 (D): C 176.584 176.584 178.134 -1.550 RESID 95 (D): CA 54.631 54.631 54.873 -0.242 RESID 95 (D): CB 41.067 41.067 41.659 -0.592 RESID 95 (D): H 8.413 8.413 8.578 -0.165 RESID 96 (G): N 109.220 109.220 109.445 -0.225 RESID 96 (G): C 173.454 173.454 174.104 -0.650 RESID 96 (G): CA 45.665 45.665 45.213 0.452 RESID 96 (G): H 8.290 8.290 8.088 0.202 N HA C CA CB H RESID 3 (V): -2.481 0.022 0.946 0.889 3.289 -0.229 RESID 4 (K): 6.632 0.560 0.126 -2.162 1.239 0.159 RESID 5 (P): ----- 0.113 0.839 -0.748 1.744 ----- RESID 6 (S): 1.077 -0.067 0.341 -0.429 -0.053 -0.187 RESID 7 (R): 0.548 0.613 0.288 -1.404 3.370 -0.102 RESID 8 (G): 4.158 ----- -0.360 -0.243 ----- 0.627 RESID 9 (P): ----- -0.146 0.995 0.746 0.383 ----- RESID 10 (L): -6.441 -0.053 -0.317 -0.068 2.163 -0.475 RESID 11 (V): -5.023 0.144 -1.928 -1.080 1.717 1.113 RESID 12 (T): -3.494 0.124 -0.560 -0.710 -0.703 0.207 RESID 13 (C): 1.063 0.037 0.977 -6.501 10.354 0.738 RESID 14 (T): 2.466 -0.234 -1.963 1.096 0.721 0.292 RESID 15 (C): 1.790 -0.724 0.019 1.042 6.248 -0.647 RESID 16 (E): -0.336 0.057 -1.434 -0.447 -0.211 0.545 RESID 17 (S): 6.162 0.555 0.973 -2.568 1.517 -0.842 RESID 18 (P): ----- -0.109 0.090 0.887 -0.177 ----- RESID 19 (H): -1.396 -0.051 0.817 -0.014 -0.114 0.213 RESID 20 (C): -0.638 -0.237 1.452 0.267 12.642 -0.299 RESID 21 (K): -0.158 0.012 -0.509 0.519 1.020 0.234 RESID 22 (G): 0.686 ----- -1.557 -0.259 ----- 0.181 RESID 23 (P): ----- 0.564 1.620 0.135 0.968 ----- RESID 24 (T): 0.271 0.309 -0.810 -1.306 1.675 -0.425 RESID 25 (C): -5.367 -0.023 -1.661 -3.853 15.670 0.410 RESID 26 (R): -6.186 0.901 0.552 -2.591 1.230 -0.197 RESID 27 (G): 1.771 ----- -2.433 -0.893 ----- 0.609 RESID 28 (A): 1.088 -0.574 1.568 3.099 -1.400 -0.754 RESID 29 (W): -1.542 -0.081 -1.159 3.922 0.098 0.699 RESID 30 (C): -5.200 0.270 1.101 -6.931 11.306 0.388 RESID 31 (T): -8.278 0.234 2.919 -0.135 1.856 -0.341 RESID 32 (V): 0.768 -0.218 -0.321 3.944 -0.058 0.048 RESID 33 (V): 4.909 0.042 -0.284 -0.629 1.071 1.171 RESID 34 (L): -1.184 0.184 -0.302 -0.423 1.494 0.132 RESID 35 (V): -3.267 0.294 -0.127 -0.407 2.792 -0.101 RESID 36 (R): -0.022 0.245 -0.727 0.175 0.716 0.026 RESID 37 (E): 5.353 0.249 0.033 -1.268 3.600 -0.215 RESID 38 (E): -3.146 -0.311 0.283 3.045 0.869 0.465 RESID 39 (G): -3.133 ----- -0.863 -0.536 ----- 0.317 RESID 40 (R): -3.805 0.111 0.652 -2.067 0.940 -0.040 RESID 41 (H): 6.284 0.022 0.924 0.829 -2.623 0.532 RESID 42 (P): ----- 0.027 -0.057 0.694 0.370 ----- RESID 43 (Q): -2.925 0.023 -0.874 0.515 0.256 -0.084 RESID 44 (E): -1.959 0.509 -0.121 -0.291 1.278 0.031 RESID 45 (H): -2.544 0.354 0.843 -1.626 1.653 0.297 RESID 46 (R): 1.141 -0.174 1.319 0.835 -1.931 0.229 RESID 47 (G): 6.572 ----- -1.191 1.904 ----- -0.134 RESID 48 (C): -2.357 -0.541 -3.566 2.718 16.728 0.054 RESID 49 (G): 0.844 ----- -4.496 -2.809 ----- -0.279 RESID 50 (N): -1.833 -0.216 -1.205 -1.721 4.702 -0.318 RESID 51 (L): ----- 0.192 0.955 -0.279 3.677 ----- RESID 52 (H): -6.169 0.181 1.116 -0.698 -4.260 0.994 RESID 53 (R): -2.746 -1.129 0.476 -0.470 -0.706 0.081 RESID 54 (E): -0.947 0.014 0.257 -0.104 -1.552 0.963 RESID 55 (L): 2.178 -0.054 1.225 0.952 0.264 -0.354 RESID 56 (C): -1.987 0.026 1.163 -2.531 9.535 0.021 RESID 57 (R): -0.894 -0.193 0.332 1.248 2.255 0.005 RESID 58 (G): -1.025 ----- 0.163 1.395 ----- 0.017 RESID 59 (R): 2.117 0.161 1.386 0.521 -2.162 -0.007 RESID 60 (P): ----- -0.034 0.848 0.567 -0.165 ----- RESID 61 (T): -6.376 0.088 -0.659 -1.311 1.183 -0.539 RESID 62 (E): -2.111 0.119 0.475 0.242 0.663 -0.344 RESID 63 (F): 6.332 0.449 1.066 0.527 2.955 0.053 RESID 64 (V): 0.852 0.262 -0.974 0.784 -0.006 0.005 RESID 65 (N): -0.644 0.033 0.003 0.262 1.315 -0.252 RESID 66 (H): 1.082 -0.708 -1.290 1.421 3.256 0.453 RESID 67 (Y): -0.628 -0.034 0.357 -0.092 0.619 0.350 RESID 68 (C): 5.349 0.487 -1.765 -3.227 16.317 0.741 RESID 69 (C): -5.445 0.282 -0.604 -3.609 14.742 0.660 RESID 70 (D): -0.030 0.333 -0.739 0.582 0.241 -0.112 RESID 71 (S): -1.452 0.164 -0.201 0.459 0.499 0.014 RESID 72 (H): 0.215 -0.033 -0.126 2.748 1.800 -0.289 RESID 73 (L): 2.583 -0.130 2.246 1.177 0.828 0.829 RESID 74 (C): -3.320 -0.018 -2.207 -1.369 15.742 -0.254 RESID 75 (N): -0.823 -0.177 -1.574 -2.646 -0.331 0.201 RESID 76 (H): -0.385 -0.214 0.124 0.780 -0.241 -0.651 RESID 77 (N): 1.444 -0.154 0.461 0.527 -0.192 0.697 RESID 78 (V): -0.298 -0.361 0.192 1.877 -1.276 -0.430 RESID 79 (S): ----- -0.058 0.798 -1.285 -0.751 ----- RESID 80 (L): 0.279 -0.244 -0.536 0.953 2.753 0.093 RESID 81 (V): -2.819 0.057 -0.655 -2.665 0.870 0.161 RESID 82 (L): 7.400 -0.161 0.327 0.301 1.341 0.305 RESID 83 (E): -0.084 -0.290 0.386 2.756 1.107 0.041 RESID 84 (A): -3.899 0.203 -0.053 -1.100 1.016 -0.078 RESID 85 (T): 0.910 0.203 0.618 -2.176 2.600 -0.927 RESID 86 (Q): 5.491 -0.379 -0.215 0.001 -0.308 0.192 RESID 88 (P): ----- -0.114 1.176 0.991 -0.014 ----- RESID 89 (S): 0.495 -0.062 0.459 1.067 -0.196 0.287 RESID 90 (E): 0.097 0.838 1.049 -1.475 1.660 -0.179 RESID 91 (Q): 1.477 -0.175 -0.584 0.008 -0.062 0.000 RESID 92 (P): ----- -0.312 1.353 0.444 -0.531 ----- RESID 93 (G): 2.364 ----- 2.107 0.516 ----- 0.718 RESID 94 (T): 0.679 0.310 0.877 -0.599 0.709 0.019 RESID 95 (D): 2.453 0.005 -1.550 -0.242 -0.592 -0.165 RESID 96 (G): -0.225 ----- -0.650 0.452 ----- 0.202 DATA CS_STAT_INFO N RMS: 3.356 ppm Count: 83 Average Difference: 0.213 +/- 3.369 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 103 Average Difference: -0.028 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 1.188 ppm Count: 94 Average Difference: 0.021 +/- 1.194 ppm DATA CS_STAT_INFO CA RMS: 1.820 ppm Count: 94 Average Difference: 0.194 +/- 1.819 ppm DATA CS_STAT_INFO CB RMS: 4.843 ppm Count: 85 Average Difference: -2.139 +/- 4.371 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 83 Average Difference: -0.091 +/- 0.437 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.409 4.409 4.714 -0.305 RESID 2 (P): C 176.726 176.726 177.072 -0.346 RESID 2 (P): CA 63.021 63.021 62.331 0.690 RESID 2 (P): CB 32.135 32.135 32.537 -0.402 RESID 3 (V): N 120.494 120.494 115.136 5.358 RESID 3 (V): HA 3.994 3.994 4.419 -0.425 RESID 3 (V): C 175.979 175.979 176.555 -0.576 RESID 3 (V): CA 62.467 62.467 60.413 2.054 RESID 3 (V): CB 32.545 32.545 33.226 -0.681 RESID 3 (V): H 8.140 8.140 7.883 0.257 RESID 4 (K): N 126.411 126.411 122.515 3.896 RESID 4 (K): HA 4.584 4.584 4.306 0.278 RESID 4 (K): C 174.350 174.350 175.503 -1.153 RESID 4 (K): CA 54.055 54.055 59.228 -5.173 RESID 4 (K): CB 32.579 32.579 30.780 1.799 RESID 4 (K): H 8.276 8.276 8.808 -0.532 RESID 5 (P): HA 4.425 4.425 4.296 0.129 RESID 5 (P): C 176.929 176.929 175.514 1.415 RESID 5 (P): CA 63.195 63.195 63.227 -0.032 RESID 5 (P): CB 32.088 32.088 29.720 2.368 RESID 6 (S): N 115.564 115.564 115.821 -0.257 RESID 6 (S): HA 4.379 4.379 4.304 0.075 RESID 6 (S): C 174.458 174.458 174.866 -0.408 RESID 6 (S): CA 58.418 58.418 59.350 -0.932 RESID 6 (S): CB 63.981 63.981 63.959 0.022 RESID 6 (S): H 8.283 8.283 8.484 -0.201 RESID 7 (R): N 122.599 122.599 121.948 0.651 RESID 7 (R): HA 4.424 4.424 4.326 0.098 RESID 7 (R): C 176.216 176.216 176.669 -0.453 RESID 7 (R): CA 56.083 56.083 57.472 -1.389 RESID 7 (R): CB 31.142 31.142 30.004 1.138 RESID 7 (R): H 8.321 8.321 7.926 0.395 RESID 8 (G): N 110.092 110.092 110.337 -0.245 RESID 8 (G): C 171.536 171.536 173.231 -1.695 RESID 8 (G): CA 44.474 44.474 45.308 -0.834 RESID 8 (G): H 8.248 8.248 7.982 0.266 RESID 9 (P): HA 4.425 4.425 4.626 -0.201 RESID 9 (P): C 176.675 176.675 175.563 1.112 RESID 9 (P): CA 63.200 63.200 62.392 0.808 RESID 9 (P): CB 32.242 32.242 32.919 -0.677 RESID 10 (L): N 120.335 120.335 120.388 -0.053 RESID 10 (L): HA 4.515 4.515 4.813 -0.298 RESID 10 (L): C 176.413 176.413 176.037 0.376 RESID 10 (L): CA 54.400 54.400 54.515 -0.115 RESID 10 (L): CB 43.946 43.946 45.579 -1.633 RESID 10 (L): H 8.018 8.018 8.246 -0.228 RESID 11 (V): N 120.543 120.543 126.445 -5.902 RESID 11 (V): HA 4.455 4.455 4.441 0.014 RESID 11 (V): C 174.141 174.141 175.343 -1.202 RESID 11 (V): CA 60.268 60.268 61.264 -0.996 RESID 11 (V): CB 35.006 35.006 35.108 -0.102 RESID 11 (V): H 9.111 9.111 7.982 1.129 RESID 12 (T): N 120.707 120.707 123.888 -3.181 RESID 12 (T): HA 4.883 4.883 5.037 -0.154 RESID 12 (T): C 173.103 173.103 174.074 -0.971 RESID 12 (T): CA 62.760 62.760 62.783 -0.023 RESID 12 (T): CB 69.037 69.037 69.591 -0.554 RESID 12 (T): H 8.886 8.886 8.652 0.234 RESID 13 (C): N 124.651 124.651 123.323 1.328 RESID 13 (C): HA 4.882 4.882 4.982 -0.100 RESID 13 (C): C 174.463 174.463 174.664 -0.201 RESID 13 (C): CA 52.122 52.122 58.449 -6.327 RESID 13 (C): CB 42.407 42.407 31.825 10.582 RESID 13 (C): H 9.165 9.165 8.684 0.481 RESID 14 (T): N 121.496 121.496 117.941 3.555 RESID 14 (T): HA 4.001 4.001 4.191 -0.190 RESID 14 (T): C 172.453 172.453 174.164 -1.711 RESID 14 (T): CA 66.024 66.024 64.200 1.824 RESID 14 (T): CB 69.319 69.319 69.203 0.116 RESID 14 (T): H 8.931 8.931 8.591 0.340 RESID 15 (C): N 129.296 129.296 125.321 3.975 RESID 15 (C): HA 5.034 5.034 5.783 -0.749 RESID 15 (C): C 174.111 174.111 174.248 -0.137 RESID 15 (C): CA 57.007 57.007 57.608 -0.601 RESID 15 (C): CB 37.153 37.153 31.484 5.669 RESID 15 (C): H 8.227 8.227 8.534 -0.307 RESID 16 (E): N 127.625 127.625 125.269 2.356 RESID 16 (E): HA 4.513 4.513 4.374 0.139 RESID 16 (E): C 173.185 173.185 175.189 -2.004 RESID 16 (E): CA 56.082 56.082 55.951 0.131 RESID 16 (E): CB 32.050 32.050 31.844 0.206 RESID 16 (E): H 9.106 9.106 8.902 0.204 RESID 17 (S): N 123.384 123.384 117.193 6.191 RESID 17 (S): HA 4.503 4.503 3.947 0.556 RESID 17 (S): C 172.946 172.946 171.639 1.307 RESID 17 (S): CA 57.341 57.341 59.704 -2.363 RESID 17 (S): CB 63.379 63.379 61.633 1.746 RESID 17 (S): H 7.770 7.770 8.283 -0.513 RESID 18 (P): HA 4.352 4.352 4.378 -0.026 RESID 18 (P): C 176.600 176.600 176.508 0.092 RESID 18 (P): CA 64.427 64.427 63.509 0.918 RESID 18 (P): CB 32.007 32.007 32.141 -0.134 RESID 19 (H): N 113.110 113.110 115.365 -2.255 RESID 19 (H): HA 4.678 4.678 4.763 -0.085 RESID 19 (H): C 175.396 175.396 174.400 0.996 RESID 19 (H): CA 55.029 55.029 55.426 -0.397 RESID 19 (H): CB 29.408 29.408 30.161 -0.753 RESID 19 (H): H 7.898 7.898 7.677 0.221 RESID 20 (C): N 119.283 119.283 118.611 0.672 RESID 20 (C): HA 4.364 4.364 4.645 -0.281 RESID 20 (C): C 174.956 174.956 173.984 0.972 RESID 20 (C): CA 57.764 57.764 57.282 0.482 RESID 20 (C): CB 42.002 42.002 29.137 12.865 RESID 20 (C): H 7.305 7.305 7.689 -0.384 RESID 21 (K): N 124.199 124.199 123.193 1.006 RESID 21 (K): HA 4.403 4.403 4.244 0.159 RESID 21 (K): C 175.650 175.650 175.935 -0.285 RESID 21 (K): CA 56.112 56.112 55.620 0.492 RESID 21 (K): CB 32.166 32.166 32.036 0.130 RESID 21 (K): H 8.851 8.851 8.682 0.169 RESID 22 (G): N 108.943 108.943 107.461 1.482 RESID 22 (G): C 171.467 171.467 172.847 -1.380 RESID 22 (G): CA 44.437 44.437 43.495 0.942 RESID 22 (G): H 7.768 7.768 7.641 0.127 RESID 23 (P): HA 4.814 4.814 4.425 0.389 RESID 23 (P): C 177.578 177.578 176.191 1.387 RESID 23 (P): CA 64.210 64.210 63.960 0.250 RESID 23 (P): CB 32.385 32.385 31.328 1.057 RESID 24 (T): N 108.931 108.931 107.615 1.316 RESID 24 (T): HA 5.358 5.358 5.091 0.267 RESID 24 (T): C 173.043 173.043 173.026 0.017 RESID 24 (T): CA 59.041 59.041 59.774 -0.733 RESID 24 (T): CB 73.255 73.255 72.162 1.093 RESID 24 (T): H 7.599 7.599 7.798 -0.199 RESID 25 (C): N 115.152 115.152 118.321 -3.169 RESID 25 (C): HA 4.866 4.866 4.820 0.046 RESID 25 (C): C 171.952 171.952 172.939 -0.987 RESID 25 (C): CA 53.487 53.487 58.102 -4.615 RESID 25 (C): CB 46.385 46.385 30.791 15.594 RESID 25 (C): H 8.872 8.872 8.577 0.295 RESID 26 (R): N 119.551 119.551 124.464 -4.913 RESID 26 (R): HA 5.577 5.577 4.960 0.617 RESID 26 (R): C 176.621 176.621 175.054 1.567 RESID 26 (R): CA 54.125 54.125 55.423 -1.298 RESID 26 (R): CB 32.588 32.588 30.997 1.591 RESID 26 (R): H 8.481 8.481 8.342 0.139 RESID 27 (G): N 111.192 111.192 112.069 -0.877 RESID 27 (G): C 170.250 170.250 172.865 -2.615 RESID 27 (G): CA 45.133 45.133 45.394 -0.261 RESID 27 (G): H 8.866 8.866 8.914 -0.048 RESID 28 (A): N 123.763 123.763 122.933 0.830 RESID 28 (A): HA 4.413 4.413 4.653 -0.240 RESID 28 (A): C 177.525 177.525 175.747 1.778 RESID 28 (A): CA 54.717 54.717 51.308 3.409 RESID 28 (A): CB 19.214 19.214 21.584 -2.370 RESID 28 (A): H 7.732 7.732 8.054 -0.322 RESID 29 (W): N 112.576 112.576 114.534 -1.958 RESID 29 (W): HA 4.640 4.640 4.836 -0.196 RESID 29 (W): C 172.901 172.901 173.576 -0.675 RESID 29 (W): CA 57.762 57.762 53.964 3.798 RESID 29 (W): CB 29.606 29.606 29.539 0.067 RESID 29 (W): H 7.830 7.830 7.319 0.511 RESID 30 (C): N 116.421 116.421 121.328 -4.907 RESID 30 (C): HA 5.894 5.894 5.560 0.334 RESID 30 (C): C 176.719 176.719 175.261 1.458 RESID 30 (C): CA 51.697 51.697 58.748 -7.051 RESID 30 (C): CB 38.255 38.255 28.041 10.213 RESID 30 (C): H 9.319 9.319 8.957 0.362 RESID 31 (T): N 110.073 110.073 119.331 -9.258 RESID 31 (T): HA 5.917 5.917 5.758 0.159 RESID 31 (T): C 177.249 177.249 174.303 2.946 RESID 31 (T): CA 59.845 59.845 60.153 -0.308 RESID 31 (T): CB 72.586 72.586 70.793 1.793 RESID 31 (T): H 8.936 8.936 9.441 -0.505 RESID 32 (V): N 122.685 122.685 121.538 1.147 RESID 32 (V): HA 4.762 4.762 5.000 -0.238 RESID 32 (V): C 173.813 173.813 174.562 -0.749 RESID 32 (V): CA 63.719 63.719 59.490 4.229 RESID 32 (V): CB 34.872 34.872 34.542 0.330 RESID 32 (V): H 8.841 8.841 8.566 0.275 RESID 33 (V): N 124.915 124.915 118.620 6.295 RESID 33 (V): HA 4.787 4.787 4.738 0.049 RESID 33 (V): C 174.014 174.014 174.153 -0.139 RESID 33 (V): CA 60.462 60.462 60.343 0.119 RESID 33 (V): CB 35.688 35.688 33.802 1.886 RESID 33 (V): H 9.047 9.047 8.443 0.604 RESID 34 (L): N 127.771 127.771 128.691 -0.920 RESID 34 (L): HA 4.889 4.889 4.765 0.124 RESID 34 (L): C 175.433 175.433 176.513 -1.080 RESID 34 (L): CA 54.015 54.015 53.771 0.244 RESID 34 (L): CB 44.427 44.427 42.996 1.431 RESID 34 (L): H 8.450 8.450 8.278 0.172 RESID 35 (V): N 125.904 125.904 128.721 -2.817 RESID 35 (V): HA 4.376 4.376 4.039 0.337 RESID 35 (V): C 175.098 175.098 175.270 -0.172 RESID 35 (V): CA 61.301 61.301 62.206 -0.905 RESID 35 (V): CB 34.190 34.190 29.966 4.224 RESID 35 (V): H 8.868 8.868 8.815 0.053 RESID 36 (R): N 127.282 127.282 128.678 -1.396 RESID 36 (R): HA 4.516 4.516 4.406 0.110 RESID 36 (R): C 175.068 175.068 174.869 0.199 RESID 36 (R): CA 55.524 55.524 53.925 1.599 RESID 36 (R): CB 31.603 31.603 28.976 2.627 RESID 36 (R): H 8.665 8.665 7.733 0.932 RESID 37 (E): N 124.628 124.628 120.864 3.764 RESID 37 (E): HA 4.398 4.398 4.290 0.108 RESID 37 (E): C 175.762 175.762 176.425 -0.663 RESID 37 (E): CA 55.477 55.477 55.413 0.064 RESID 37 (E): CB 31.724 31.724 30.841 0.883 RESID 37 (E): H 8.458 8.458 7.600 0.858 RESID 38 (E): N 123.236 123.236 126.140 -2.904 RESID 38 (E): HA 4.028 4.028 4.018 0.011 RESID 38 (E): C 177.354 177.354 176.506 0.848 RESID 38 (E): CA 57.924 57.924 57.700 0.224 RESID 38 (E): CB 29.270 29.270 28.184 1.086 RESID 38 (E): H 8.628 8.628 8.688 -0.060 RESID 39 (G): N 111.764 111.764 113.697 -1.933 RESID 39 (G): C 173.954 173.954 174.552 -0.598 RESID 39 (G): CA 45.592 45.592 45.807 -0.215 RESID 39 (G): H 8.670 8.670 8.416 0.254 RESID 40 (R): N 118.313 118.313 119.597 -1.284 RESID 40 (R): HA 4.589 4.589 4.186 0.403 RESID 40 (R): C 175.874 175.874 175.790 0.084 RESID 40 (R): CA 54.585 54.585 56.474 -1.889 RESID 40 (R): CB 32.502 32.502 30.957 1.545 RESID 40 (R): H 7.905 7.905 8.207 -0.302 RESID 41 (H): N 120.013 120.013 116.568 3.445 RESID 41 (H): HA 4.855 4.855 4.952 -0.097 RESID 41 (H): C 173.290 173.290 172.908 0.382 RESID 41 (H): CA 54.206 54.206 53.632 0.574 RESID 41 (H): CB 28.189 28.189 31.125 -2.937 RESID 41 (H): H 8.512 8.512 8.175 0.337 RESID 42 (P): HA 4.640 4.640 4.725 -0.085 RESID 42 (P): C 175.777 175.777 176.336 -0.559 RESID 42 (P): CA 63.520 63.520 62.912 0.608 RESID 42 (P): CB 32.493 32.493 31.075 1.418 RESID 43 (Q): N 120.474 120.474 122.664 -2.190 RESID 43 (Q): HA 4.597 4.597 4.511 0.086 RESID 43 (Q): C 173.963 173.963 174.556 -0.593 RESID 43 (Q): CA 54.484 54.484 54.270 0.214 RESID 43 (Q): CB 32.563 32.563 33.197 -0.633 RESID 43 (Q): H 8.524 8.524 7.806 0.718 RESID 44 (E): N 122.323 122.323 124.755 -2.432 RESID 44 (E): HA 5.087 5.087 4.262 0.825 RESID 44 (E): C 175.650 175.650 175.591 0.059 RESID 44 (E): CA 55.435 55.435 56.195 -0.760 RESID 44 (E): CB 31.538 31.538 29.587 1.951 RESID 44 (E): H 8.751 8.751 8.783 -0.032 RESID 45 (H): N 122.818 122.818 125.309 -2.491 RESID 45 (H): HA 5.389 5.389 5.151 0.238 RESID 45 (H): C 174.918 174.918 174.332 0.586 RESID 45 (H): CA 53.158 53.158 54.540 -1.382 RESID 45 (H): CB 33.390 33.390 31.014 2.376 RESID 45 (H): H 9.202 9.202 8.531 0.671 RESID 46 (R): N 122.260 122.260 122.945 -0.685 RESID 46 (R): HA 5.217 5.217 5.183 0.034 RESID 46 (R): C 176.255 176.255 175.173 1.082 RESID 46 (R): CA 54.844 54.844 54.595 0.249 RESID 46 (R): CB 32.393 32.393 34.534 -2.141 RESID 46 (R): H 8.847 8.847 8.649 0.198 RESID 47 (G): N 114.135 114.135 108.478 5.657 RESID 47 (G): C 171.175 171.175 172.237 -1.062 RESID 47 (G): CA 47.672 47.672 46.028 1.644 RESID 47 (G): H 8.210 8.210 8.502 -0.292 RESID 48 (C): N 118.698 118.698 120.549 -1.851 RESID 48 (C): HA 5.192 5.192 5.820 -0.628 RESID 48 (C): C 173.522 173.522 175.905 -2.383 RESID 48 (C): CA 58.600 58.600 55.519 3.081 RESID 48 (C): CB 44.933 44.933 28.147 16.786 RESID 48 (C): H 8.322 8.322 8.405 -0.083 RESID 49 (G): N 112.213 112.213 112.686 -0.473 RESID 49 (G): C 170.413 170.413 172.713 -2.300 RESID 49 (G): CA 43.104 43.104 44.144 -1.040 RESID 49 (G): H 8.679 8.679 8.777 -0.098 RESID 50 (N): N 115.420 115.420 121.663 -6.243 RESID 50 (N): HA 4.028 4.028 4.643 -0.615 RESID 50 (N): C 173.574 173.574 175.817 -2.243 RESID 50 (N): CA 54.381 54.381 52.469 1.911 RESID 50 (N): CB 42.721 42.721 40.197 2.524 RESID 50 (N): H 8.103 8.103 8.307 -0.204 RESID 51 (L): HA 4.655 4.655 4.121 0.534 RESID 51 (L): C 176.323 176.323 176.714 -0.391 RESID 51 (L): CA 54.399 54.399 55.511 -1.112 RESID 51 (L): CB 45.606 45.606 41.006 4.600 RESID 52 (H): N 115.835 115.835 117.548 -1.713 RESID 52 (H): HA 4.987 4.987 4.657 0.330 RESID 52 (H): C 176.442 176.442 175.809 0.633 RESID 52 (H): CA 55.983 55.983 55.726 0.257 RESID 52 (H): CB 26.270 26.270 30.340 -4.070 RESID 52 (H): H 8.904 8.904 7.751 1.153 RESID 53 (R): N 124.169 124.169 126.953 -2.784 RESID 53 (R): HA 3.320 3.320 4.205 -0.885 RESID 53 (R): C 177.862 177.862 177.491 0.371 RESID 53 (R): CA 57.358 57.358 58.174 -0.816 RESID 53 (R): CB 29.654 29.654 30.037 -0.383 RESID 53 (R): H 8.876 8.876 8.714 0.162 RESID 54 (E): N 118.465 118.465 119.596 -1.131 RESID 54 (E): HA 4.033 4.033 4.132 -0.099 RESID 54 (E): C 177.704 177.704 177.952 -0.248 RESID 54 (E): CA 58.743 58.743 58.814 -0.071 RESID 54 (E): CB 26.944 26.944 28.994 -2.050 RESID 54 (E): H 9.759 9.759 8.661 1.098 RESID 55 (L): N 120.238 120.238 118.650 1.588 RESID 55 (L): HA 4.056 4.056 4.493 -0.437 RESID 55 (L): C 177.601 177.601 175.607 1.994 RESID 55 (L): CA 55.882 55.882 55.040 0.842 RESID 55 (L): CB 41.225 41.225 40.551 0.674 RESID 55 (L): H 7.351 7.351 7.693 -0.342 RESID 56 (C): N 115.234 115.234 116.257 -1.023 RESID 56 (C): HA 4.261 4.261 4.256 0.005 RESID 56 (C): C 175.060 175.060 172.664 2.396 RESID 56 (C): CA 55.883 55.883 57.389 -1.506 RESID 56 (C): CB 38.516 38.516 28.015 10.501 RESID 56 (C): H 7.640 7.640 7.655 -0.015 RESID 57 (R): N 119.272 119.272 118.297 0.975 RESID 57 (R): HA 4.484 4.484 4.489 -0.005 RESID 57 (R): C 176.114 176.114 173.619 2.495 RESID 57 (R): CA 55.323 55.323 55.887 -0.564 RESID 57 (R): CB 31.650 31.650 31.255 0.395 RESID 57 (R): H 7.626 7.626 7.396 0.230 RESID 58 (G): N 108.813 108.813 110.444 -1.631 RESID 58 (G): C 173.663 173.663 173.537 0.126 RESID 58 (G): CA 45.357 45.357 45.512 -0.155 RESID 58 (G): H 8.139 8.139 8.690 -0.551 RESID 59 (R): N 121.042 121.042 121.541 -0.499 RESID 59 (R): HA 4.756 4.756 4.763 -0.007 RESID 59 (R): C 174.784 174.784 173.598 1.186 RESID 59 (R): CA 53.834 53.834 53.186 0.648 RESID 59 (R): CB 30.716 30.716 31.686 -0.970 RESID 59 (R): H 8.216 8.216 8.296 -0.080 RESID 60 (P): HA 4.474 4.474 4.652 -0.178 RESID 60 (P): C 176.726 176.726 176.786 -0.060 RESID 60 (P): CA 63.849 63.849 62.805 1.044 RESID 60 (P): CB 31.909 31.909 31.392 0.517 RESID 61 (T): N 110.945 110.945 116.760 -5.815 RESID 61 (T): HA 4.426 4.426 4.102 0.324 RESID 61 (T): C 174.238 174.238 174.858 -0.620 RESID 61 (T): CA 61.219 61.219 63.467 -2.248 RESID 61 (T): CB 70.449 70.449 69.671 0.778 RESID 61 (T): H 7.940 7.940 8.220 -0.280 RESID 62 (E): N 119.936 119.936 118.383 1.553 RESID 62 (E): HA 4.170 4.170 4.292 -0.122 RESID 62 (E): C 175.889 175.889 176.992 -1.103 RESID 62 (E): CA 57.090 57.090 56.375 0.715 RESID 62 (E): CB 30.109 30.109 30.164 -0.055 RESID 62 (E): H 8.342 8.342 8.127 0.215 RESID 63 (F): N 117.934 117.934 121.202 -3.268 RESID 63 (F): HA 4.599 4.599 4.842 -0.243 RESID 63 (F): C 175.367 175.367 173.992 1.375 RESID 63 (F): CA 58.150 58.150 57.194 0.956 RESID 63 (F): CB 39.511 39.511 38.257 1.254 RESID 63 (F): H 8.137 8.137 7.437 0.700 RESID 64 (V): N 120.294 120.294 120.396 -0.102 RESID 64 (V): HA 4.383 4.383 4.379 0.004 RESID 64 (V): C 174.649 174.649 173.323 1.326 RESID 64 (V): CA 62.287 62.287 62.307 -0.020 RESID 64 (V): CB 33.405 33.405 34.811 -1.406 RESID 64 (V): H 7.792 7.792 7.177 0.615 RESID 65 (N): N 121.166 121.166 127.012 -5.846 RESID 65 (N): HA 4.897 4.897 4.971 -0.074 RESID 65 (N): C 173.716 173.716 173.600 0.116 RESID 65 (N): CA 52.908 52.908 52.065 0.843 RESID 65 (N): CB 40.357 40.357 39.076 1.281 RESID 65 (N): H 8.455 8.455 8.343 0.112 RESID 66 (H): N 121.303 121.303 125.482 -4.179 RESID 66 (H): HA 5.051 5.051 5.439 -0.388 RESID 66 (H): C 172.730 172.730 174.466 -1.736 RESID 66 (H): CA 55.764 55.764 55.004 0.760 RESID 66 (H): CB 31.856 31.856 28.955 2.901 RESID 66 (H): H 8.128 8.128 8.562 -0.434 RESID 67 (Y): N 125.626 125.626 127.793 -2.167 RESID 67 (Y): HA 4.937 4.937 4.688 0.249 RESID 67 (Y): C 174.178 174.178 173.618 0.560 RESID 67 (Y): CA 57.181 57.181 58.617 -1.436 RESID 67 (Y): CB 42.147 42.147 41.188 0.959 RESID 67 (Y): H 9.065 9.065 8.592 0.473 RESID 68 (C): N 123.801 123.801 121.030 2.771 RESID 68 (C): HA 5.799 5.799 5.495 0.304 RESID 68 (C): C 171.347 171.347 173.998 -2.651 RESID 68 (C): CA 51.895 51.895 56.607 -4.712 RESID 68 (C): CB 45.198 45.198 28.269 16.929 RESID 68 (C): H 7.902 7.902 7.301 0.601 RESID 69 (C): N 115.715 115.715 122.698 -6.983 RESID 69 (C): HA 4.782 4.782 4.545 0.237 RESID 69 (C): C 173.552 173.552 175.098 -1.546 RESID 69 (C): CA 54.996 54.996 59.178 -4.183 RESID 69 (C): CB 44.900 44.900 29.410 15.490 RESID 69 (C): H 8.843 8.843 8.834 0.009 RESID 70 (D): N 120.487 120.487 119.532 0.955 RESID 70 (D): HA 5.164 5.164 4.718 0.446 RESID 70 (D): C 174.507 174.507 176.134 -1.627 RESID 70 (D): CA 54.827 54.827 54.793 0.034 RESID 70 (D): CB 42.481 42.481 41.674 0.807 RESID 70 (D): H 8.531 8.531 8.672 -0.141 RESID 71 (S): N 113.179 113.179 113.434 -0.255 RESID 71 (S): HA 4.896 4.896 4.585 0.311 RESID 71 (S): C 173.387 173.387 172.820 0.567 RESID 71 (S): CA 57.709 57.709 56.635 1.074 RESID 71 (S): CB 66.587 66.587 64.455 2.132 RESID 71 (S): H 7.641 7.641 7.606 0.035 RESID 72 (H): N 119.348 119.348 119.957 -0.609 RESID 72 (H): HA 4.538 4.538 4.735 -0.197 RESID 72 (H): C 176.173 176.173 175.603 0.570 RESID 72 (H): CA 58.734 58.734 55.838 2.896 RESID 72 (H): CB 31.776 31.776 29.756 2.019 RESID 72 (H): H 8.308 8.308 8.091 0.217 RESID 73 (L): N 123.124 123.124 118.720 4.404 RESID 73 (L): HA 3.768 3.768 4.091 -0.323 RESID 73 (L): C 178.572 178.572 176.139 2.433 RESID 73 (L): CA 56.602 56.602 55.291 1.311 RESID 73 (L): CB 40.002 40.002 39.231 0.771 RESID 73 (L): H 9.769 9.769 8.988 0.781 RESID 74 (C): N 116.789 116.789 117.711 -0.922 RESID 74 (C): HA 4.422 4.422 4.504 -0.082 RESID 74 (C): C 174.644 174.644 176.374 -1.730 RESID 74 (C): CA 58.560 58.560 59.495 -0.935 RESID 74 (C): CB 44.268 44.268 27.929 16.339 RESID 74 (C): H 8.488 8.488 8.099 0.389 RESID 75 (N): N 118.193 118.193 119.002 -0.809 RESID 75 (N): HA 4.418 4.418 4.663 -0.245 RESID 75 (N): C 175.216 175.216 175.620 -0.404 RESID 75 (N): CA 52.578 52.578 54.314 -1.736 RESID 75 (N): CB 37.613 37.613 37.450 0.163 RESID 75 (N): H 8.432 8.432 8.377 0.055 RESID 76 (H): N 120.329 120.329 118.771 1.558 RESID 76 (H): HA 4.167 4.167 4.502 -0.335 RESID 76 (H): C 174.631 174.631 174.873 -0.242 RESID 76 (H): CA 59.328 59.328 59.257 0.071 RESID 76 (H): CB 29.708 29.708 30.357 -0.648 RESID 76 (H): H 7.768 7.768 7.660 0.108 RESID 77 (N): N 115.167 115.167 117.564 -2.397 RESID 77 (N): HA 4.558 4.558 4.903 -0.345 RESID 77 (N): C 174.522 174.522 173.917 0.605 RESID 77 (N): CA 52.864 52.864 52.274 0.590 RESID 77 (N): CB 38.719 38.719 39.440 -0.721 RESID 77 (N): H 8.457 8.457 7.679 0.778 RESID 78 (V): N 119.202 119.202 118.824 0.378 RESID 78 (V): HA 3.843 3.843 4.229 -0.386 RESID 78 (V): C 174.709 174.709 173.884 0.825 RESID 78 (V): CA 62.643 62.643 60.250 2.393 RESID 78 (V): CB 33.309 33.309 34.894 -1.585 RESID 78 (V): H 6.691 6.691 7.332 -0.641 RESID 79 (S): HA 4.846 4.846 4.871 -0.025 RESID 79 (S): C 174.082 174.082 173.418 0.664 RESID 79 (S): CA 56.222 56.222 57.715 -1.493 RESID 79 (S): CB 64.855 64.855 64.047 0.808 RESID 80 (L): N 126.815 126.815 129.352 -2.537 RESID 80 (L): HA 4.360 4.360 4.615 -0.255 RESID 80 (L): C 176.897 176.897 174.820 2.077 RESID 80 (L): CA 54.300 54.300 54.303 -0.004 RESID 80 (L): CB 42.671 42.671 42.895 -0.223 RESID 80 (L): H 9.623 9.623 8.906 0.717 RESID 81 (V): N 117.921 117.921 119.663 -1.742 RESID 81 (V): HA 3.944 3.944 4.165 -0.221 RESID 81 (V): C 175.889 175.889 174.126 1.763 RESID 81 (V): CA 62.536 62.536 62.229 0.307 RESID 81 (V): CB 32.869 32.869 33.888 -1.019 RESID 81 (V): H 7.824 7.824 7.728 0.096 RESID 82 (L): N 124.533 124.533 126.277 -1.744 RESID 82 (L): HA 4.291 4.291 3.949 0.342 RESID 82 (L): C 177.197 177.197 176.912 0.285 RESID 82 (L): CA 55.131 55.131 55.633 -0.501 RESID 82 (L): CB 42.291 42.291 39.947 2.344 RESID 82 (L): H 8.059 8.059 8.844 -0.785 RESID 83 (E): N 120.926 120.926 121.614 -0.688 RESID 83 (E): HA 4.182 4.182 3.999 0.183 RESID 83 (E): C 175.897 175.897 175.590 0.307 RESID 83 (E): CA 56.515 56.515 57.489 -0.974 RESID 83 (E): CB 30.167 30.167 28.723 1.444 RESID 83 (E): H 8.047 8.047 8.450 -0.403 RESID 84 (A): N 124.350 124.350 128.354 -4.004 RESID 84 (A): HA 4.304 4.304 4.445 -0.141 RESID 84 (A): C 177.704 177.704 176.322 1.382 RESID 84 (A): CA 52.535 52.535 52.025 0.510 RESID 84 (A): CB 19.334 19.334 20.257 -0.923 RESID 84 (A): H 8.162 8.162 8.126 0.036 RESID 85 (T): N 112.934 112.934 116.537 -3.603 RESID 85 (T): HA 4.264 4.264 3.908 0.356 RESID 85 (T): C 174.231 174.231 174.397 -0.166 RESID 85 (T): CA 61.831 61.831 63.356 -1.525 RESID 85 (T): CB 69.955 69.955 67.780 2.175 RESID 85 (T): H 7.981 7.981 9.468 -1.487 RESID 86 (Q): N 123.516 123.516 116.350 7.166 RESID 86 (Q): HA 4.610 4.610 4.522 0.088 RESID 86 (Q): C 173.352 173.352 173.551 -0.199 RESID 86 (Q): CA 53.606 53.606 57.101 -3.495 RESID 86 (Q): CB 29.094 29.094 28.774 0.320 RESID 86 (Q): H 8.217 8.217 8.451 -0.234 RESID 88 (P): HA 4.413 4.413 4.381 0.032 RESID 88 (P): C 176.930 176.930 176.372 0.558 RESID 88 (P): CA 63.105 63.105 64.108 -1.003 RESID 88 (P): CB 32.160 32.160 30.672 1.488 RESID 89 (S): N 116.298 116.298 120.829 -4.531 RESID 89 (S): HA 4.419 4.419 4.366 0.053 RESID 89 (S): C 174.469 174.469 175.287 -0.818 RESID 89 (S): CA 58.378 58.378 59.603 -1.225 RESID 89 (S): CB 63.995 63.995 64.344 -0.349 RESID 89 (S): H 8.358 8.358 7.958 0.400 RESID 90 (E): N 122.340 122.340 119.682 2.658 RESID 90 (E): HA 4.647 4.647 4.481 0.166 RESID 90 (E): C 175.971 175.971 175.956 0.015 RESID 90 (E): CA 56.350 56.350 57.452 -1.102 RESID 90 (E): CB 30.349 30.349 30.923 -0.574 RESID 90 (E): H 8.338 8.338 7.670 0.668 RESID 91 (Q): N 122.043 122.043 119.824 2.219 RESID 91 (Q): HA 4.603 4.603 4.799 -0.196 RESID 91 (Q): C 173.879 173.879 173.829 0.050 RESID 91 (Q): CA 53.624 53.624 52.399 1.225 RESID 91 (Q): CB 29.090 29.090 30.336 -1.246 RESID 91 (Q): H 8.317 8.317 7.490 0.827 RESID 92 (P): HA 4.417 4.417 4.613 -0.196 RESID 92 (P): C 177.488 177.488 176.098 1.390 RESID 92 (P): CA 63.383 63.383 62.676 0.707 RESID 92 (P): CB 32.153 32.153 31.023 1.129 RESID 93 (G): N 109.201 109.201 107.616 1.585 RESID 93 (G): C 174.619 174.619 175.719 -1.100 RESID 93 (G): CA 45.343 45.343 45.239 0.104 RESID 93 (G): H 8.480 8.480 7.571 0.909 RESID 94 (T): N 112.828 112.828 115.045 -2.217 RESID 94 (T): HA 4.356 4.356 4.217 0.139 RESID 94 (T): C 174.510 174.510 174.554 -0.044 RESID 94 (T): CA 61.816 61.816 63.202 -1.386 RESID 94 (T): CB 69.913 69.913 69.073 0.840 RESID 94 (T): H 8.044 8.044 7.602 0.442 RESID 95 (D): N 122.173 122.173 120.454 1.719 RESID 95 (D): HA 4.606 4.606 4.671 -0.065 RESID 95 (D): C 176.584 176.584 174.955 1.629 RESID 95 (D): CA 54.631 54.631 53.024 1.607 RESID 95 (D): CB 41.067 41.067 42.842 -1.775 RESID 95 (D): H 8.413 8.413 8.146 0.267 RESID 96 (G): N 109.220 109.220 106.170 3.050 RESID 96 (G): C 173.454 173.454 173.925 -0.471 RESID 96 (G): CA 45.665 45.665 44.790 0.875 RESID 96 (G): H 8.290 8.290 8.193 0.097 N HA C CA CB H RESID 3 (V): 5.358 -0.425 -0.576 2.054 -0.681 0.257 RESID 4 (K): 3.896 0.278 -1.153 -5.173 1.799 -0.532 RESID 5 (P): ----- 0.129 1.415 -0.032 2.368 ----- RESID 6 (S): -0.257 0.075 -0.408 -0.932 0.022 -0.201 RESID 7 (R): 0.651 0.098 -0.453 -1.389 1.138 0.395 RESID 8 (G): -0.245 ----- -1.695 -0.834 ----- 0.266 RESID 9 (P): ----- -0.201 1.112 0.808 -0.677 ----- RESID 10 (L): -0.053 -0.298 0.376 -0.115 -1.633 -0.228 RESID 11 (V): -5.902 0.014 -1.202 -0.996 -0.102 1.129 RESID 12 (T): -3.181 -0.154 -0.971 -0.023 -0.554 0.234 RESID 13 (C): 1.328 -0.100 -0.201 -6.327 10.582 0.481 RESID 14 (T): 3.555 -0.190 -1.711 1.824 0.116 0.340 RESID 15 (C): 3.975 -0.749 -0.137 -0.601 5.669 -0.307 RESID 16 (E): 2.356 0.139 -2.004 0.131 0.206 0.204 RESID 17 (S): 6.191 0.556 1.307 -2.363 1.746 -0.513 RESID 18 (P): ----- -0.026 0.092 0.918 -0.134 ----- RESID 19 (H): -2.255 -0.085 0.996 -0.397 -0.753 0.221 RESID 20 (C): 0.672 -0.281 0.972 0.482 12.865 -0.384 RESID 21 (K): 1.006 0.159 -0.285 0.492 0.130 0.169 RESID 22 (G): 1.482 ----- -1.380 0.942 ----- 0.127 RESID 23 (P): ----- 0.389 1.387 0.250 1.057 ----- RESID 24 (T): 1.316 0.267 0.017 -0.733 1.093 -0.199 RESID 25 (C): -3.169 0.046 -0.987 -4.615 15.594 0.295 RESID 26 (R): -4.913 0.617 1.567 -1.298 1.591 0.139 RESID 27 (G): -0.877 ----- -2.615 -0.261 ----- -0.048 RESID 28 (A): 0.830 -0.240 1.778 3.409 -2.370 -0.322 RESID 29 (W): -1.958 -0.196 -0.675 3.798 0.067 0.511 RESID 30 (C): -4.907 0.334 1.458 -7.051 10.213 0.362 RESID 31 (T): -9.258 0.159 2.946 -0.308 1.793 -0.505 RESID 32 (V): 1.147 -0.238 -0.749 4.229 0.330 0.275 RESID 33 (V): 6.295 0.049 -0.139 0.119 1.886 0.604 RESID 34 (L): -0.920 0.124 -1.080 0.244 1.431 0.172 RESID 35 (V): -2.817 0.337 -0.172 -0.905 4.224 0.053 RESID 36 (R): -1.396 0.110 0.199 1.599 2.627 0.932 RESID 37 (E): 3.764 0.108 -0.663 0.064 0.883 0.858 RESID 38 (E): -2.904 0.011 0.848 0.224 1.086 -0.060 RESID 39 (G): -1.933 ----- -0.598 -0.215 ----- 0.254 RESID 40 (R): -1.284 0.403 0.084 -1.889 1.545 -0.302 RESID 41 (H): 3.445 -0.097 0.382 0.574 -2.937 0.337 RESID 42 (P): ----- -0.085 -0.559 0.608 1.418 ----- RESID 43 (Q): -2.190 0.086 -0.593 0.214 -0.633 0.718 RESID 44 (E): -2.432 0.825 0.059 -0.760 1.951 -0.032 RESID 45 (H): -2.491 0.238 0.586 -1.382 2.376 0.671 RESID 46 (R): -0.685 0.034 1.082 0.249 -2.141 0.198 RESID 47 (G): 5.657 ----- -1.062 1.644 ----- -0.292 RESID 48 (C): -1.851 -0.628 -2.383 3.081 16.786 -0.083 RESID 49 (G): -0.473 ----- -2.300 -1.040 ----- -0.098 RESID 50 (N): -6.243 -0.615 -2.243 1.911 2.524 -0.204 RESID 51 (L): ----- 0.534 -0.391 -1.112 4.600 ----- RESID 52 (H): -1.713 0.330 0.633 0.257 -4.070 1.153 RESID 53 (R): -2.784 -0.885 0.371 -0.816 -0.383 0.162 RESID 54 (E): -1.131 -0.099 -0.248 -0.071 -2.050 1.098 RESID 55 (L): 1.588 -0.437 1.994 0.842 0.674 -0.342 RESID 56 (C): -1.023 0.005 2.396 -1.506 10.501 -0.015 RESID 57 (R): 0.975 -0.005 2.495 -0.564 0.395 0.230 RESID 58 (G): -1.631 ----- 0.126 -0.155 ----- -0.551 RESID 59 (R): -0.499 -0.007 1.186 0.648 -0.970 -0.080 RESID 60 (P): ----- -0.178 -0.060 1.044 0.517 ----- RESID 61 (T): -5.815 0.324 -0.620 -2.248 0.778 -0.280 RESID 62 (E): 1.553 -0.122 -1.103 0.715 -0.055 0.215 RESID 63 (F): -3.268 -0.243 1.375 0.956 1.254 0.700 RESID 64 (V): -0.102 0.004 1.326 -0.020 -1.406 0.615 RESID 65 (N): -5.846 -0.074 0.116 0.843 1.281 0.112 RESID 66 (H): -4.179 -0.388 -1.736 0.760 2.901 -0.434 RESID 67 (Y): -2.167 0.249 0.560 -1.436 0.959 0.473 RESID 68 (C): 2.771 0.304 -2.651 -4.712 16.929 0.601 RESID 69 (C): -6.983 0.237 -1.546 -4.183 15.490 0.009 RESID 70 (D): 0.955 0.446 -1.627 0.034 0.807 -0.141 RESID 71 (S): -0.255 0.311 0.567 1.074 2.132 0.035 RESID 72 (H): -0.609 -0.197 0.570 2.896 2.019 0.217 RESID 73 (L): 4.404 -0.323 2.433 1.311 0.771 0.781 RESID 74 (C): -0.922 -0.082 -1.730 -0.935 16.339 0.389 RESID 75 (N): -0.809 -0.245 -0.404 -1.736 0.163 0.055 RESID 76 (H): 1.558 -0.335 -0.242 0.071 -0.648 0.108 RESID 77 (N): -2.397 -0.345 0.605 0.590 -0.721 0.778 RESID 78 (V): 0.378 -0.386 0.825 2.393 -1.585 -0.641 RESID 79 (S): ----- -0.025 0.664 -1.493 0.808 ----- RESID 80 (L): -2.537 -0.255 2.077 -0.004 -0.223 0.717 RESID 81 (V): -1.742 -0.221 1.763 0.307 -1.019 0.096 RESID 82 (L): -1.744 0.342 0.285 -0.501 2.344 -0.785 RESID 83 (E): -0.688 0.183 0.307 -0.974 1.444 -0.403 RESID 84 (A): -4.004 -0.141 1.382 0.510 -0.923 0.036 RESID 85 (T): -3.603 0.356 -0.166 -1.525 2.175 -1.487 RESID 86 (Q): 7.166 0.088 -0.199 -3.495 0.320 -0.234 RESID 88 (P): ----- 0.032 0.558 -1.003 1.488 ----- RESID 89 (S): -4.531 0.053 -0.818 -1.225 -0.349 0.400 RESID 90 (E): 2.658 0.166 0.015 -1.102 -0.574 0.668 RESID 91 (Q): 2.219 -0.196 0.050 1.225 -1.246 0.827 RESID 92 (P): ----- -0.196 1.390 0.707 1.129 ----- RESID 93 (G): 1.585 ----- -1.100 0.104 ----- 0.909 RESID 94 (T): -2.217 0.139 -0.044 -1.386 0.840 0.442 RESID 95 (D): 1.719 -0.065 1.629 1.607 -1.775 0.267 RESID 96 (G): 3.050 ----- -0.471 0.875 ----- 0.097 DATA CS_STAT_INFO N RMS: 3.223 ppm Count: 83 Average Difference: 0.510 +/- 3.201 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 103 Average Difference: 0.047 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 1.218 ppm Count: 94 Average Difference: -0.020 +/- 1.224 ppm DATA CS_STAT_INFO CA RMS: 1.902 ppm Count: 94 Average Difference: 0.229 +/- 1.898 ppm DATA CS_STAT_INFO CB RMS: 4.896 ppm Count: 85 Average Difference: -1.943 +/- 4.520 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 83 Average Difference: -0.153 +/- 0.470 ppm