For BMRB entry 19707: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.963 115.963 115.736 0.227 RESID 2 (S): HA 4.408 4.408 4.504 -0.096 RESID 2 (S): C 171.788 171.788 173.877 -2.089 RESID 2 (S): CA 55.870 55.870 58.630 -2.760 RESID 2 (S): CB 61.022 61.022 63.778 -2.756 RESID 2 (S): H 8.661 8.661 8.318 0.343 RESID 3 (E): N 122.941 122.941 121.266 1.675 RESID 3 (E): HA 4.320 4.320 4.581 -0.261 RESID 3 (E): C 173.817 173.817 175.329 -1.512 RESID 3 (E): CA 53.954 53.954 55.881 -1.927 RESID 3 (E): CB 26.837 26.837 31.625 -4.788 RESID 3 (E): H 8.706 8.706 8.469 0.237 RESID 4 (T): N 116.182 116.182 116.874 -0.692 RESID 4 (T): HA 4.233 4.233 4.758 -0.525 RESID 4 (T): C 171.719 171.719 174.470 -2.751 RESID 4 (T): CA 59.414 59.414 61.867 -2.453 RESID 4 (T): CB 67.009 67.009 69.627 -2.618 RESID 4 (T): H 8.165 8.165 8.287 -0.122 RESID 5 (R): N 124.184 124.184 121.753 2.431 RESID 5 (R): HA 4.360 4.360 4.630 -0.270 RESID 5 (R): C 173.520 173.520 175.400 -1.880 RESID 5 (R): CA 53.343 53.343 55.060 -1.717 RESID 5 (R): CB 28.165 28.165 31.765 -3.600 RESID 5 (R): H 8.354 8.354 8.393 -0.039 RESID 6 (T): N 116.652 116.652 117.066 -0.414 RESID 6 (T): HA 4.263 4.263 4.558 -0.295 RESID 6 (T): C 171.784 171.784 174.555 -2.771 RESID 6 (T): CA 59.218 59.218 62.062 -2.844 RESID 6 (T): CB 67.213 67.213 68.988 -1.775 RESID 6 (T): H 8.224 8.224 8.325 -0.101 RESID 7 (I): N 123.882 123.882 126.299 -2.417 RESID 7 (I): HA 4.138 4.138 4.229 -0.091 RESID 7 (I): C 173.572 173.572 176.594 -3.022 RESID 7 (I): CA 58.482 58.482 60.404 -1.923 RESID 7 (I): CB 36.069 36.069 38.606 -2.537 RESID 7 (I): H 8.247 8.247 8.413 -0.166 RESID 8 (S): N 120.287 120.287 117.880 2.407 RESID 8 (S): HA 4.445 4.445 4.592 -0.147 RESID 8 (S): C 171.926 171.926 174.093 -2.167 RESID 8 (S): CA 55.522 55.522 57.781 -2.259 RESID 8 (S): CB 61.073 61.073 64.700 -3.627 RESID 8 (S): H 8.402 8.402 8.290 0.112 RESID 9 (S): N 118.425 118.425 121.170 -2.745 RESID 9 (S): HA 4.525 4.525 4.784 -0.259 RESID 9 (S): C 172.663 172.663 173.944 -1.281 RESID 9 (S): CA 55.897 55.897 58.372 -2.475 RESID 9 (S): CB 61.375 61.375 63.498 -2.123 RESID 9 (S): H 8.362 8.362 8.644 -0.282 RESID 10 (T): N 115.676 115.676 113.254 2.422 RESID 10 (T): HA 4.232 4.232 4.655 -0.423 RESID 10 (T): C 173.070 173.070 175.360 -2.290 RESID 10 (T): CA 60.318 60.318 62.578 -2.260 RESID 10 (T): CB 67.205 67.205 69.541 -2.336 RESID 10 (T): H 8.274 8.274 7.985 0.289 RESID 11 (A): N 124.726 124.726 124.167 0.559 RESID 11 (A): HA 3.987 3.987 4.025 -0.038 RESID 11 (A): C 176.825 176.825 179.295 -2.470 RESID 11 (A): CA 52.541 52.541 55.138 -2.596 RESID 11 (A): CB 15.889 15.889 18.284 -2.395 RESID 11 (A): H 8.347 8.347 8.190 0.157 RESID 12 (Q): N 117.915 117.915 117.584 0.331 RESID 12 (Q): HA 3.789 3.789 4.100 -0.311 RESID 12 (Q): C 174.697 174.697 177.398 -2.701 RESID 12 (Q): CA 55.004 55.004 58.051 -3.047 RESID 12 (Q): CB 26.225 26.225 28.636 -2.411 RESID 12 (Q): H 8.194 8.194 7.817 0.377 RESID 13 (E): N 118.510 118.510 119.997 -1.487 RESID 13 (E): HA 4.103 4.103 4.100 0.003 RESID 13 (E): C 176.192 176.192 178.979 -2.787 RESID 13 (E): CA 56.315 56.315 58.748 -2.433 RESID 13 (E): CB 26.033 26.033 29.535 -3.502 RESID 13 (E): H 7.917 7.917 8.318 -0.401 RESID 14 (R): N 118.193 118.193 119.744 -1.551 RESID 14 (R): HA 3.968 3.968 4.081 -0.113 RESID 14 (R): C 176.764 176.764 178.573 -1.809 RESID 14 (R): CA 57.283 57.283 59.081 -1.798 RESID 14 (R): CB 27.237 27.237 29.663 -2.426 RESID 14 (R): H 7.907 7.907 8.349 -0.442 RESID 15 (V): N 117.991 117.991 115.975 2.016 RESID 15 (V): HA 3.903 3.903 3.945 -0.042 RESID 15 (V): C 174.922 174.922 177.578 -2.656 RESID 15 (V): CA 62.831 62.831 64.704 -1.873 RESID 15 (V): CB 28.723 28.723 30.787 -2.064 RESID 15 (V): H 7.658 7.658 7.504 0.154 RESID 16 (D): N 124.314 124.314 120.707 3.607 RESID 16 (D): HA 4.316 4.316 4.421 -0.105 RESID 16 (D): C 176.462 176.462 177.741 -1.279 RESID 16 (D): CA 55.326 55.326 57.448 -2.122 RESID 16 (D): CB 36.669 36.669 41.325 -4.656 RESID 16 (D): H 8.291 8.291 8.055 0.236 RESID 17 (L): N 120.212 120.212 119.565 0.647 RESID 17 (L): HA 4.054 4.054 4.125 -0.071 RESID 17 (L): C 177.171 177.171 179.048 -1.877 RESID 17 (L): CA 54.980 54.980 57.597 -2.617 RESID 17 (L): CB 38.845 38.845 41.265 -2.420 RESID 17 (L): H 8.172 8.172 7.539 0.633 RESID 18 (E): N 120.587 120.587 118.796 1.791 RESID 18 (E): HA 4.193 4.193 3.981 0.212 RESID 18 (E): C 175.997 175.997 178.626 -2.629 RESID 18 (E): CA 56.102 56.102 59.428 -3.326 RESID 18 (E): CB 26.072 26.072 28.795 -2.723 RESID 18 (E): H 7.876 7.876 7.835 0.041 RESID 19 (A): N 121.800 121.800 122.807 -1.007 RESID 19 (A): HA 3.791 3.791 4.112 -0.321 RESID 19 (A): C 175.708 175.708 179.627 -3.919 RESID 19 (A): CA 52.852 52.852 54.882 -2.030 RESID 19 (A): CB 14.154 14.154 18.473 -4.319 RESID 19 (A): H 7.792 7.792 7.453 0.339 RESID 20 (V): N 118.680 118.680 119.849 -1.169 RESID 20 (V): HA 3.300 3.300 3.652 -0.352 RESID 20 (V): C 176.276 176.276 177.808 -1.532 RESID 20 (V): CA 63.807 63.807 67.079 -3.272 RESID 20 (V): CB 29.551 29.551 31.222 -1.671 RESID 20 (V): H 7.712 7.712 8.090 -0.378 RESID 21 (R): N 121.935 121.935 120.660 1.275 RESID 21 (R): HA 3.995 3.995 4.050 -0.055 RESID 21 (R): C 176.828 176.828 178.649 -1.821 RESID 21 (R): CA 56.660 56.660 59.378 -2.718 RESID 21 (R): CB 27.290 27.290 29.927 -2.636 RESID 21 (R): H 8.444 8.444 8.333 0.111 RESID 22 (L): N 119.327 119.327 119.574 -0.247 RESID 22 (L): HA 3.995 3.995 4.110 -0.115 RESID 22 (L): C 175.664 175.664 178.537 -2.873 RESID 22 (L): CA 54.868 54.868 57.844 -2.976 RESID 22 (L): CB 39.135 39.135 41.549 -2.414 RESID 22 (L): H 8.248 8.248 7.992 0.256 RESID 23 (A): N 121.202 121.202 122.221 -1.019 RESID 23 (A): HA 3.735 3.735 3.947 -0.212 RESID 23 (A): C 175.492 175.492 179.630 -4.138 RESID 23 (A): CA 53.069 53.069 55.344 -2.275 RESID 23 (A): CB 14.067 14.067 18.015 -3.948 RESID 23 (A): H 8.392 8.392 8.643 -0.251 RESID 24 (S): N 112.377 112.377 114.747 -2.370 RESID 24 (S): HA 4.214 4.214 4.284 -0.070 RESID 24 (S): C 174.773 174.773 176.340 -1.567 RESID 24 (S): CA 59.258 59.258 62.324 -3.066 RESID 24 (S): CB 60.149 60.149 63.210 -3.061 RESID 24 (S): H 7.690 7.690 8.134 -0.444 RESID 25 (I): N 123.886 123.886 121.561 2.325 RESID 25 (I): HA 3.842 3.842 3.942 -0.100 RESID 25 (I): C 176.487 176.487 177.856 -1.369 RESID 25 (I): CA 61.993 61.993 61.710 0.283 RESID 25 (I): CB 35.932 35.932 36.311 -0.379 RESID 25 (I): H 7.837 7.837 7.864 -0.027 RESID 26 (V): N 122.538 122.538 121.363 1.175 RESID 26 (V): HA 3.388 3.388 3.610 -0.222 RESID 26 (V): C 174.624 174.624 177.454 -2.830 RESID 26 (V): CA 64.915 64.915 67.504 -2.589 RESID 26 (V): CB 27.895 27.895 31.536 -3.641 RESID 26 (V): H 8.804 8.804 8.676 0.128 RESID 27 (D): N 120.433 120.433 120.217 0.216 RESID 27 (D): HA 4.164 4.164 4.261 -0.097 RESID 27 (D): C 174.966 174.966 178.294 -3.328 RESID 27 (D): CA 55.329 55.329 57.658 -2.329 RESID 27 (D): CB 37.854 37.854 40.690 -2.836 RESID 27 (D): H 8.719 8.719 8.272 0.447 RESID 28 (S): N 112.397 112.397 114.132 -1.735 RESID 28 (S): HA 4.073 4.073 4.211 -0.138 RESID 28 (S): C 174.405 174.405 176.680 -2.275 RESID 28 (S): CA 59.115 59.115 61.392 -2.277 RESID 28 (S): CB 60.125 60.125 63.366 -3.241 RESID 28 (S): H 7.599 7.599 7.856 -0.257 RESID 29 (R): N 123.945 123.945 122.143 1.802 RESID 29 (R): HA 4.027 4.027 3.950 0.077 RESID 29 (R): C 175.902 175.902 178.258 -2.356 RESID 29 (R): CA 54.274 54.274 57.870 -3.596 RESID 29 (R): CB 27.740 27.740 29.071 -1.331 RESID 29 (R): H 7.769 7.769 7.618 0.151 RESID 30 (L): N 121.580 121.580 120.659 0.921 RESID 30 (L): HA 3.749 3.749 3.990 -0.241 RESID 30 (L): C 177.474 177.474 179.607 -2.133 RESID 30 (L): CA 55.313 55.313 57.877 -2.564 RESID 30 (L): CB 39.029 39.029 41.844 -2.815 RESID 30 (L): H 8.665 8.665 8.386 0.279 RESID 31 (I): N 119.330 119.330 117.202 2.128 RESID 31 (I): HA 3.691 3.691 3.791 -0.100 RESID 31 (I): C 175.341 175.341 177.839 -2.498 RESID 31 (I): CA 61.512 61.512 64.019 -2.507 RESID 31 (I): CB 35.567 35.567 37.941 -2.374 RESID 31 (I): H 8.226 8.226 8.357 -0.131 RESID 32 (G): N 106.092 106.092 105.917 0.175 RESID 32 (G): C 172.413 172.413 174.874 -2.461 RESID 32 (G): CA 43.497 43.497 46.585 -3.088 RESID 32 (G): H 7.767 7.767 7.760 0.007 RESID 33 (T): N 110.966 110.966 112.573 -1.607 RESID 33 (T): HA 4.455 4.455 4.346 0.109 RESID 33 (T): C 172.714 172.714 174.718 -2.004 RESID 33 (T): CA 60.032 60.032 62.379 -2.347 RESID 33 (T): CB 68.287 68.287 69.758 -1.471 RESID 33 (T): H 8.102 8.102 7.862 0.240 RESID 34 (G): N 110.320 110.320 111.324 -1.004 RESID 34 (G): C 170.505 170.505 173.383 -2.878 RESID 34 (G): CA 42.583 42.583 45.021 -2.438 RESID 34 (G): H 8.072 8.072 8.229 -0.157 RESID 35 (S): N 112.944 112.944 113.576 -0.632 RESID 35 (S): HA 4.385 4.385 4.829 -0.444 RESID 35 (S): C 169.537 169.537 172.967 -3.430 RESID 35 (S): CA 54.794 54.794 57.319 -2.525 RESID 35 (S): CB 62.029 62.029 65.850 -3.821 RESID 35 (S): H 7.719 7.719 7.501 0.218 RESID 36 (V): N 118.566 118.566 123.225 -4.659 RESID 36 (V): HA 4.033 4.033 4.052 -0.019 RESID 36 (V): C 169.876 169.876 174.824 -4.948 RESID 36 (V): CA 58.565 58.565 62.208 -3.643 RESID 36 (V): CB 30.952 30.952 32.904 -1.952 RESID 36 (V): H 8.490 8.490 8.529 -0.039 RESID 37 (D): N 121.640 121.640 125.671 -4.031 RESID 37 (D): HA 4.802 4.802 4.908 -0.106 RESID 37 (D): C 172.806 172.806 176.854 -4.048 RESID 37 (D): CA 49.043 49.043 52.652 -3.609 RESID 37 (D): CB 40.206 40.206 43.648 -3.442 RESID 37 (D): H 7.195 7.195 8.164 -0.969 RESID 38 (E): N 120.018 120.018 121.034 -1.016 RESID 38 (E): HA 3.657 3.657 3.975 -0.318 RESID 38 (E): C 174.753 174.753 178.097 -3.344 RESID 38 (E): CA 57.492 57.492 59.920 -2.428 RESID 38 (E): CB 26.079 26.079 29.948 -3.869 RESID 38 (E): H 8.908 8.908 8.736 0.172 RESID 39 (D): N 118.668 118.668 117.545 1.123 RESID 39 (D): HA 4.246 4.246 4.474 -0.228 RESID 39 (D): C 175.393 175.393 177.689 -2.296 RESID 39 (D): CA 54.864 54.864 56.237 -1.373 RESID 39 (D): CB 36.970 36.970 40.490 -3.521 RESID 39 (D): H 8.242 8.242 8.628 -0.386 RESID 40 (F): N 119.851 119.851 119.015 0.836 RESID 40 (F): HA 4.204 4.204 4.398 -0.194 RESID 40 (F): C 174.929 174.929 176.380 -1.451 RESID 40 (F): CA 58.171 58.171 60.491 -2.320 RESID 40 (F): CB 36.833 36.833 39.840 -3.007 RESID 40 (F): H 8.037 8.037 7.772 0.265 RESID 41 (L): N 117.882 117.882 117.830 0.052 RESID 41 (L): HA 3.522 3.522 4.081 -0.559 RESID 41 (L): C 175.938 175.938 178.855 -2.917 RESID 41 (L): CA 54.860 54.860 56.569 -1.709 RESID 41 (L): CB 39.231 39.231 42.383 -3.152 RESID 41 (L): H 7.816 7.816 7.655 0.161 RESID 42 (R): N 118.360 118.360 118.976 -0.616 RESID 42 (R): HA 3.740 3.740 3.997 -0.257 RESID 42 (R): C 175.435 175.435 177.115 -1.680 RESID 42 (R): CA 56.971 56.971 58.999 -2.028 RESID 42 (R): CB 27.264 27.264 29.802 -2.538 RESID 42 (R): H 8.540 8.540 7.907 0.633 RESID 43 (E): N 114.947 114.947 117.000 -2.053 RESID 43 (E): HA 4.050 4.050 4.253 -0.203 RESID 43 (E): C 174.518 174.518 177.648 -3.130 RESID 43 (E): CA 54.571 54.571 57.672 -3.100 RESID 43 (E): CB 26.041 26.041 29.078 -3.037 RESID 43 (E): H 7.223 7.223 8.225 -1.002 RESID 44 (Q): N 114.109 114.109 117.381 -3.272 RESID 44 (Q): HA 4.106 4.106 4.403 -0.297 RESID 44 (Q): C 173.777 173.777 177.940 -4.163 RESID 44 (Q): CA 52.181 52.181 55.826 -3.645 RESID 44 (Q): CB 25.870 25.870 29.152 -3.282 RESID 44 (Q): H 7.372 7.372 8.197 -0.825 RESID 45 (I): N 117.470 117.470 118.548 -1.078 RESID 45 (I): HA 3.948 3.948 3.619 0.329 RESID 45 (I): C 172.305 172.305 177.479 -5.174 RESID 45 (I): CA 58.505 58.505 65.425 -6.920 RESID 45 (I): CB 35.700 35.700 37.433 -1.733 RESID 45 (I): H 7.235 7.235 7.297 -0.062 RESID 46 (R): N 122.996 122.996 115.478 7.518 RESID 46 (R): HA 4.190 4.190 4.000 0.190 RESID 46 (R): C 172.992 172.992 175.202 -2.210 RESID 46 (R): CA 53.761 53.761 58.303 -4.542 RESID 46 (R): CB 27.952 27.952 28.307 -0.355 RESID 46 (R): H 8.336 8.336 8.659 -0.323 RESID 47 (D): N 118.676 118.676 115.491 3.185 RESID 47 (D): HA 4.448 4.448 4.686 -0.238 RESID 47 (D): C 172.520 172.520 174.890 -2.370 RESID 47 (D): CA 51.890 51.890 54.651 -2.760 RESID 47 (D): CB 37.657 37.657 44.024 -6.367 RESID 47 (D): H 8.313 8.313 8.226 0.087 RESID 48 (A): N 120.922 120.922 122.985 -2.063 RESID 48 (A): HA 4.369 4.369 4.484 -0.115 RESID 48 (A): C 174.295 174.295 176.719 -2.424 RESID 48 (A): CA 49.637 49.637 51.335 -1.698 RESID 48 (A): CB 16.214 16.214 20.341 -4.127 RESID 48 (A): H 7.824 7.824 7.236 0.588 RESID 49 (R): N 118.644 118.644 119.218 -0.574 RESID 49 (R): HA 4.342 4.342 4.032 0.310 RESID 49 (R): C 172.504 172.504 176.318 -3.814 RESID 49 (R): CA 53.909 53.909 57.490 -3.581 RESID 49 (R): CB 28.343 28.343 30.544 -2.201 RESID 49 (R): H 7.911 7.911 8.493 -0.582 RESID 50 (Y): N 119.470 119.470 114.472 4.998 RESID 50 (Y): HA 5.291 5.291 5.014 0.277 RESID 50 (Y): C 170.470 170.470 174.294 -3.824 RESID 50 (Y): CA 53.268 53.268 55.256 -1.988 RESID 50 (Y): CB 39.513 39.513 40.401 -0.888 RESID 50 (Y): H 7.639 7.639 8.018 -0.379 RESID 51 (A): N 127.418 127.418 125.365 2.053 RESID 51 (A): HA 5.221 5.221 5.099 0.122 RESID 51 (A): C 171.328 171.328 175.460 -4.132 RESID 51 (A): CA 47.433 47.433 50.293 -2.860 RESID 51 (A): CB 20.312 20.312 21.863 -1.551 RESID 51 (A): H 8.222 8.222 8.770 -0.548 RESID 52 (V): N 117.832 117.832 120.396 -2.564 RESID 52 (V): HA 4.667 4.667 5.244 -0.577 RESID 52 (V): C 172.436 172.436 174.327 -1.891 RESID 52 (V): CA 57.757 57.757 60.661 -2.904 RESID 52 (V): CB 32.103 32.103 36.268 -4.165 RESID 52 (V): H 8.753 8.753 9.120 -0.367 RESID 53 (I): N 128.027 128.027 126.069 1.958 RESID 53 (I): HA 4.842 4.842 4.542 0.300 RESID 53 (I): C 172.110 172.110 174.276 -2.166 RESID 53 (I): CA 56.753 56.753 59.320 -2.567 RESID 53 (I): CB 37.159 37.159 40.827 -3.668 RESID 53 (I): H 9.261 9.261 8.965 0.296 RESID 54 (R): N 127.885 127.885 127.629 0.256 RESID 54 (R): HA 4.753 4.753 4.704 0.049 RESID 54 (R): C 172.285 172.285 174.412 -2.127 RESID 54 (R): CA 52.260 52.260 53.657 -1.397 RESID 54 (R): CB 27.892 27.892 30.465 -2.573 RESID 54 (R): H 8.686 8.686 8.786 -0.100 RESID 55 (I): N 129.907 129.907 123.792 6.115 RESID 55 (I): HA 4.153 4.153 4.389 -0.236 RESID 55 (I): CA 55.595 55.595 57.954 -2.359 RESID 55 (I): CB 37.613 37.613 39.197 -1.585 RESID 55 (I): H 9.292 9.292 8.268 1.024 RESID 56 (P): HA 4.192 4.192 4.369 -0.177 RESID 56 (P): C 174.787 174.787 177.711 -2.924 RESID 56 (P): CA 61.734 61.734 63.857 -2.123 RESID 56 (P): CB 28.913 28.913 31.882 -2.969 RESID 57 (G): N 111.828 111.828 111.314 0.514 RESID 57 (G): C 171.039 171.039 173.542 -2.503 RESID 57 (G): CA 42.817 42.817 44.912 -2.095 RESID 57 (G): H 8.708 8.708 8.912 -0.204 RESID 58 (Q): N 118.457 118.457 119.769 -1.312 RESID 58 (Q): HA 4.900 4.900 4.856 0.044 RESID 58 (Q): CA 50.272 50.272 53.020 -2.748 RESID 58 (Q): CB 27.154 27.154 29.808 -2.654 RESID 58 (Q): H 7.909 7.909 7.579 0.330 RESID 59 (P): HA 4.436 4.436 4.423 0.013 RESID 59 (P): C 174.607 174.607 176.488 -1.881 RESID 59 (P): CA 60.055 60.055 62.658 -2.603 RESID 59 (P): CB 29.177 29.177 32.222 -3.045 RESID 60 (V): N 122.695 122.695 121.224 1.471 RESID 60 (V): HA 3.955 3.955 4.118 -0.163 RESID 60 (V): C 172.403 172.403 175.384 -2.981 RESID 60 (V): CA 60.895 60.895 62.649 -1.754 RESID 60 (V): CB 29.642 29.642 32.740 -3.098 RESID 60 (V): H 8.364 8.364 8.230 0.134 RESID 61 (V): N 126.097 126.097 128.492 -2.395 RESID 61 (V): HA 4.300 4.300 4.327 -0.027 RESID 61 (V): C 170.891 170.891 174.351 -3.460 RESID 61 (V): CA 58.814 58.814 61.562 -2.748 RESID 61 (V): CB 31.198 31.198 34.181 -2.983 RESID 61 (V): H 8.023 8.023 8.127 -0.104 RESID 62 (E): N 126.097 126.097 125.475 0.622 RESID 62 (E): HA 5.159 5.159 5.081 0.078 RESID 62 (E): C 172.252 172.252 175.398 -3.146 RESID 62 (E): CA 51.540 51.540 55.067 -3.527 RESID 62 (E): CB 30.300 30.300 32.909 -2.609 RESID 62 (E): H 8.591 8.591 8.527 0.064 RESID 63 (V): N 120.374 120.374 123.589 -3.215 RESID 63 (V): HA 4.393 4.393 4.316 0.077 RESID 63 (V): C 171.040 171.040 176.459 -5.419 RESID 63 (V): CA 57.833 57.833 61.379 -3.546 RESID 63 (V): CB 32.577 32.577 32.690 -0.112 RESID 63 (V): H 8.732 8.732 8.926 -0.194 RESID 64 (G): N 109.935 109.935 114.137 -4.202 RESID 64 (G): C 171.656 171.656 174.083 -2.427 RESID 64 (G): CA 41.177 41.177 46.300 -5.123 RESID 64 (G): H 8.259 8.259 8.433 -0.174 RESID 65 (T): N 115.478 115.478 116.061 -0.583 RESID 65 (T): HA 4.342 4.342 4.331 0.011 RESID 65 (T): C 170.663 170.663 172.735 -2.072 RESID 65 (T): CA 58.357 58.357 60.283 -1.926 RESID 65 (T): CB 67.923 67.923 72.001 -4.078 RESID 65 (T): H 8.123 8.123 7.540 0.583 RESID 66 (K): N 130.775 130.775 124.211 6.564 RESID 66 (K): HA 2.930 2.930 4.141 -1.211 RESID 66 (K): CA 52.190 52.190 54.968 -2.778 RESID 66 (K): CB 29.690 29.690 32.805 -3.115 RESID 66 (K): H 8.472 8.472 8.133 0.339 RESID 67 (P): HA 4.411 4.411 4.582 -0.171 RESID 67 (P): C 173.211 173.211 176.829 -3.618 RESID 67 (P): CA 59.566 59.566 62.323 -2.757 RESID 67 (P): CB 29.403 29.403 32.757 -3.354 RESID 68 (T): N 111.983 111.983 114.381 -2.398 RESID 68 (T): HA 4.277 4.277 4.285 -0.008 RESID 68 (T): C 171.720 171.720 175.778 -4.058 RESID 68 (T): CA 58.193 58.193 62.192 -3.999 RESID 68 (T): CB 67.723 67.723 69.512 -1.789 RESID 68 (T): H 8.091 8.091 8.421 -0.330 RESID 69 (G): N 109.918 109.918 108.378 1.540 RESID 69 (G): C 170.783 170.783 174.175 -3.392 RESID 69 (G): CA 42.056 42.056 44.747 -2.691 RESID 69 (G): H 8.119 8.119 7.768 0.351 RESID 70 (D): N 123.294 123.294 125.125 -1.831 RESID 70 (D): HA 4.549 4.549 4.850 -0.301 RESID 70 (D): C 173.651 173.651 175.141 -1.490 RESID 70 (D): CA 51.861 51.861 54.950 -3.089 RESID 70 (D): CB 37.733 37.733 39.142 -1.409 RESID 70 (D): H 8.444 8.444 8.746 -0.302 RESID 71 (V): N 117.772 117.772 113.321 4.451 RESID 71 (V): HA 4.707 4.707 5.128 -0.421 RESID 71 (V): C 172.992 172.992 174.292 -1.300 RESID 71 (V): CA 57.376 57.376 59.260 -1.883 RESID 71 (V): CB 33.022 33.022 35.685 -2.663 RESID 71 (V): H 8.173 8.173 7.740 0.433 RESID 72 (L): N 123.435 123.435 122.945 0.490 RESID 72 (L): HA 4.636 4.636 4.597 0.039 RESID 72 (L): C 173.189 173.189 175.978 -2.789 RESID 72 (L): CA 51.207 51.207 54.272 -3.065 RESID 72 (L): CB 41.638 41.638 43.604 -1.966 RESID 72 (L): H 8.859 8.859 8.845 0.014 RESID 73 (Q): N 119.520 119.520 120.654 -1.134 RESID 73 (Q): HA 5.345 5.345 5.252 0.093 RESID 73 (Q): C 172.249 172.249 175.639 -3.390 RESID 73 (Q): CA 51.333 51.333 54.431 -3.098 RESID 73 (Q): CB 29.770 29.770 31.757 -1.987 RESID 73 (Q): H 9.196 9.196 8.250 0.946 RESID 74 (G): N 113.513 113.513 111.540 1.973 RESID 74 (G): C 169.072 169.072 172.050 -2.978 RESID 74 (G): CA 41.297 41.297 43.698 -2.401 RESID 74 (G): H 9.373 9.373 9.130 0.243 RESID 75 (R): N 122.479 122.479 122.583 -0.104 RESID 75 (R): HA 5.502 5.502 5.281 0.221 RESID 75 (R): C 172.348 172.348 173.964 -1.616 RESID 75 (R): CA 51.758 51.758 55.860 -4.102 RESID 75 (R): CB 31.818 31.818 33.940 -2.122 RESID 75 (R): H 8.615 8.615 8.355 0.260 RESID 76 (A): N 122.346 122.346 128.247 -5.901 RESID 76 (A): HA 4.536 4.536 4.815 -0.279 RESID 76 (A): C 172.704 172.704 174.860 -2.156 RESID 76 (A): CA 49.027 49.027 51.305 -2.278 RESID 76 (A): CB 20.025 20.025 23.120 -3.095 RESID 76 (A): H 8.590 8.590 9.074 -0.484 RESID 77 (T): N 116.961 116.961 116.960 0.001 RESID 77 (T): HA 4.988 4.988 5.105 -0.117 RESID 77 (T): C 172.800 172.800 174.692 -1.892 RESID 77 (T): CA 58.344 58.344 61.031 -2.687 RESID 77 (T): CB 67.712 67.712 70.378 -2.666 RESID 77 (T): H 8.491 8.491 8.305 0.186 RESID 78 (G): N 111.103 111.103 112.917 -1.814 RESID 78 (G): C 172.567 172.567 174.726 -2.159 RESID 78 (G): CA 41.309 41.309 43.675 -2.366 RESID 78 (G): H 8.649 8.649 8.652 -0.003 RESID 79 (E): N 123.423 123.423 119.413 4.010 RESID 79 (E): HA 3.996 3.996 4.337 -0.341 RESID 79 (E): C 175.466 175.466 177.080 -1.614 RESID 79 (E): CA 55.459 55.459 58.028 -2.569 RESID 79 (E): CB 26.067 26.067 29.731 -3.664 RESID 79 (E): H 10.375 10.375 8.805 1.570 RESID 80 (E): N 113.846 113.846 117.604 -3.758 RESID 80 (E): HA 4.358 4.358 4.431 -0.073 RESID 80 (E): C 173.293 173.293 176.835 -3.542 RESID 80 (E): CA 51.776 51.776 55.955 -4.179 RESID 80 (E): CB 24.731 24.731 29.606 -4.875 RESID 80 (E): H 7.679 7.679 8.501 -0.822 RESID 81 (G): N 105.493 105.493 109.106 -3.613 RESID 81 (G): C 170.427 170.427 174.186 -3.759 RESID 81 (G): CA 42.612 42.612 45.083 -2.471 RESID 81 (G): H 7.476 7.476 7.680 -0.204 RESID 82 (E): N 122.160 122.160 119.036 3.124 RESID 82 (E): HA 4.954 4.954 4.364 0.590 RESID 82 (E): C 171.004 171.004 175.607 -4.603 RESID 82 (E): CA 51.321 51.321 55.592 -4.271 RESID 82 (E): CB 26.066 26.066 31.148 -5.082 RESID 82 (E): H 9.585 9.585 7.978 1.607 RESID 83 (T): N 114.756 114.756 115.899 -1.143 RESID 83 (T): HA 4.990 4.990 5.132 -0.142 RESID 83 (T): C 170.909 170.909 173.168 -2.259 RESID 83 (T): CA 57.957 57.957 61.827 -3.870 RESID 83 (T): CB 68.271 68.271 71.378 -3.107 RESID 83 (T): H 8.490 8.490 8.458 0.032 RESID 84 (V): N 122.639 122.639 125.544 -2.905 RESID 84 (V): HA 4.655 4.655 4.837 -0.182 RESID 84 (V): C 170.962 170.962 173.865 -2.903 RESID 84 (V): CA 58.297 58.297 60.689 -2.392 RESID 84 (V): CB 32.224 32.224 34.666 -2.442 RESID 84 (V): H 9.001 9.001 9.071 -0.070 RESID 85 (L): N 129.903 129.903 127.825 2.078 RESID 85 (L): HA 5.392 5.392 5.448 -0.056 RESID 85 (L): C 172.346 172.346 174.464 -2.118 RESID 85 (L): CA 50.797 50.797 53.169 -2.372 RESID 85 (L): CB 42.515 42.515 46.596 -4.081 RESID 85 (L): H 8.610 8.610 8.998 -0.388 RESID 86 (V): N 122.778 122.778 123.167 -0.389 RESID 86 (V): HA 5.041 5.041 4.877 0.164 RESID 86 (V): C 172.570 172.570 174.410 -1.840 RESID 86 (V): CA 57.200 57.200 61.173 -3.973 RESID 86 (V): CB 32.275 32.275 35.790 -3.515 RESID 86 (V): H 9.228 9.228 9.036 0.192 RESID 87 (E): N 120.437 120.437 125.713 -5.276 RESID 87 (E): HA 5.731 5.731 5.541 0.190 RESID 87 (E): C 172.267 172.267 175.102 -2.835 RESID 87 (E): CA 51.349 51.349 54.341 -2.992 RESID 87 (E): CB 31.124 31.124 34.063 -2.939 RESID 87 (E): H 8.851 8.851 9.355 -0.504 RESID 88 (E): N 118.525 118.525 121.244 -2.719 RESID 88 (E): HA 5.001 5.001 4.782 0.219 RESID 88 (E): CA 49.917 49.917 53.217 -3.300 RESID 88 (E): CB 29.947 29.947 33.130 -3.183 RESID 88 (E): H 8.380 8.380 8.552 -0.172 RESID 89 (P): HA 4.529 4.529 4.468 0.060 RESID 89 (P): C 172.774 172.774 176.573 -3.799 RESID 89 (P): CA 60.381 60.381 63.062 -2.681 RESID 89 (P): CB 29.334 29.334 32.227 -2.893 N HA C CA CB H RESID 3 (E): 1.675 -0.261 -1.512 -1.927 -4.788 0.237 RESID 4 (T): -0.692 -0.525 -2.751 -2.453 -2.618 -0.122 RESID 5 (R): 2.431 -0.270 -1.880 -1.717 -3.600 -0.039 RESID 6 (T): -0.414 -0.295 -2.771 -2.844 -1.775 -0.101 RESID 7 (I): -2.417 -0.091 -3.022 -1.923 -2.537 -0.166 RESID 8 (S): 2.407 -0.147 -2.167 -2.259 -3.627 0.112 RESID 9 (S): -2.745 -0.259 -1.281 -2.475 -2.123 -0.282 RESID 10 (T): 2.422 -0.423 -2.290 -2.260 -2.336 0.289 RESID 11 (A): 0.559 -0.038 -2.470 -2.596 -2.395 0.157 RESID 12 (Q): 0.331 -0.311 -2.701 -3.047 -2.411 0.377 RESID 13 (E): -1.487 0.003 -2.787 -2.433 -3.502 -0.401 RESID 14 (R): -1.551 -0.113 -1.809 -1.798 -2.426 -0.442 RESID 15 (V): 2.016 -0.042 -2.656 -1.873 -2.064 0.154 RESID 16 (D): 3.607 -0.105 -1.279 -2.122 -4.656 0.236 RESID 17 (L): 0.647 -0.071 -1.877 -2.617 -2.420 0.633 RESID 18 (E): 1.791 0.212 -2.629 -3.326 -2.723 0.041 RESID 19 (A): -1.007 -0.321 -3.919 -2.030 -4.319 0.339 RESID 20 (V): -1.169 -0.352 -1.532 -3.272 -1.671 -0.378 RESID 21 (R): 1.275 -0.055 -1.821 -2.718 -2.636 0.111 RESID 22 (L): -0.247 -0.115 -2.873 -2.976 -2.414 0.256 RESID 23 (A): -1.019 -0.212 -4.138 -2.275 -3.948 -0.251 RESID 24 (S): -2.370 -0.070 -1.567 -3.066 -3.061 -0.444 RESID 25 (I): 2.325 -0.100 -1.369 0.283 -0.379 -0.027 RESID 26 (V): 1.175 -0.222 -2.830 -2.589 -3.641 0.128 RESID 27 (D): 0.216 -0.097 -3.328 -2.329 -2.836 0.447 RESID 28 (S): -1.735 -0.138 -2.275 -2.277 -3.241 -0.257 RESID 29 (R): 1.802 0.077 -2.356 -3.596 -1.331 0.151 RESID 30 (L): 0.921 -0.241 -2.133 -2.564 -2.815 0.279 RESID 31 (I): 2.128 -0.100 -2.498 -2.507 -2.374 -0.131 RESID 32 (G): 0.175 ----- -2.461 -3.088 ----- 0.007 RESID 33 (T): -1.607 0.109 -2.004 -2.347 -1.471 0.240 RESID 34 (G): -1.004 ----- -2.878 -2.438 ----- -0.157 RESID 35 (S): -0.632 -0.444 -3.430 -2.525 -3.821 0.218 RESID 36 (V): -4.659 -0.019 -4.948 -3.643 -1.952 -0.039 RESID 37 (D): -4.031 -0.106 -4.048 -3.609 -3.442 -0.969 RESID 38 (E): -1.016 -0.318 -3.344 -2.428 -3.869 0.172 RESID 39 (D): 1.123 -0.228 -2.296 -1.373 -3.521 -0.386 RESID 40 (F): 0.836 -0.194 -1.451 -2.320 -3.007 0.265 RESID 41 (L): 0.052 -0.559 -2.917 -1.709 -3.152 0.161 RESID 42 (R): -0.616 -0.257 -1.680 -2.028 -2.538 0.633 RESID 43 (E): -2.053 -0.203 -3.130 -3.100 -3.037 -1.002 RESID 44 (Q): -3.272 -0.297 -4.163 -3.645 -3.282 -0.825 RESID 45 (I): -1.078 0.329 -5.174 -6.920 -1.733 -0.062 RESID 46 (R): 7.518 0.190 -2.210 -4.542 -0.355 -0.323 RESID 47 (D): 3.185 -0.238 -2.370 -2.760 -6.367 0.087 RESID 48 (A): -2.063 -0.115 -2.424 -1.698 -4.127 0.588 RESID 49 (R): -0.574 0.310 -3.814 -3.581 -2.201 -0.582 RESID 50 (Y): 4.998 0.277 -3.824 -1.988 -0.888 -0.379 RESID 51 (A): 2.053 0.122 -4.132 -2.860 -1.551 -0.548 RESID 52 (V): -2.564 -0.577 -1.891 -2.904 -4.165 -0.367 RESID 53 (I): 1.958 0.300 -2.166 -2.567 -3.668 0.296 RESID 54 (R): 0.256 0.049 -2.127 -1.397 -2.573 -0.100 RESID 55 (I): 6.115 -0.236 ----- -2.359 -1.585 1.024 RESID 56 (P): ----- -0.177 -2.924 -2.123 -2.969 ----- RESID 57 (G): 0.514 ----- -2.503 -2.095 ----- -0.204 RESID 58 (Q): -1.312 0.044 ----- -2.748 -2.654 0.330 RESID 59 (P): ----- 0.013 -1.881 -2.603 -3.045 ----- RESID 60 (V): 1.471 -0.163 -2.981 -1.754 -3.098 0.134 RESID 61 (V): -2.395 -0.027 -3.460 -2.748 -2.983 -0.104 RESID 62 (E): 0.622 0.078 -3.146 -3.527 -2.609 0.064 RESID 63 (V): -3.215 0.077 -5.419 -3.546 -0.112 -0.194 RESID 64 (G): -4.202 ----- -2.427 -5.123 ----- -0.174 RESID 65 (T): -0.583 0.011 -2.072 -1.926 -4.078 0.583 RESID 66 (K): 6.564 -1.211 ----- -2.778 -3.115 0.339 RESID 67 (P): ----- -0.171 -3.618 -2.757 -3.354 ----- RESID 68 (T): -2.398 -0.008 -4.058 -3.999 -1.789 -0.330 RESID 69 (G): 1.540 ----- -3.392 -2.691 ----- 0.351 RESID 70 (D): -1.831 -0.301 -1.490 -3.089 -1.409 -0.302 RESID 71 (V): 4.451 -0.421 -1.300 -1.883 -2.663 0.433 RESID 72 (L): 0.490 0.039 -2.789 -3.065 -1.966 0.014 RESID 73 (Q): -1.134 0.093 -3.390 -3.098 -1.987 0.946 RESID 74 (G): 1.973 ----- -2.978 -2.401 ----- 0.243 RESID 75 (R): -0.104 0.221 -1.616 -4.102 -2.122 0.260 RESID 76 (A): -5.901 -0.279 -2.156 -2.278 -3.095 -0.484 RESID 77 (T): 0.001 -0.117 -1.892 -2.687 -2.666 0.186 RESID 78 (G): -1.814 ----- -2.159 -2.366 ----- -0.003 RESID 79 (E): 4.010 -0.341 -1.614 -2.569 -3.664 1.570 RESID 80 (E): -3.758 -0.073 -3.542 -4.179 -4.875 -0.822 RESID 81 (G): -3.613 ----- -3.759 -2.471 ----- -0.204 RESID 82 (E): 3.124 0.590 -4.603 -4.271 -5.082 1.607 RESID 83 (T): -1.143 -0.142 -2.259 -3.870 -3.107 0.032 RESID 84 (V): -2.905 -0.182 -2.903 -2.392 -2.442 -0.070 RESID 85 (L): 2.078 -0.056 -2.118 -2.372 -4.081 -0.388 RESID 86 (V): -0.389 0.164 -1.840 -3.973 -3.515 0.192 RESID 87 (E): -5.276 0.190 -2.835 -2.992 -2.939 -0.504 RESID 88 (E): -2.719 0.219 ----- -3.300 -3.183 -0.172 RESID 89 (P): ----- 0.060 -3.799 -2.681 -2.893 ----- DATA CS_STAT_INFO N RMS: 2.578 ppm Count: 84 Average Difference: 0.043 +/- 2.593 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 96 Average Difference: 0.083 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 2.851 ppm Count: 84 Average Difference: 2.695 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 2.879 ppm Count: 88 Average Difference: 2.734 +/- 0.905 ppm DATA CS_STAT_INFO CB RMS: 3.034 ppm Count: 80 Average Difference: 2.840 +/- 1.073 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 84 Average Difference: -0.030 +/- 0.453 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.963 115.963 115.650 0.313 RESID 2 (S): HA 4.408 4.408 4.362 0.046 RESID 2 (S): C 171.788 171.788 175.178 -3.390 RESID 2 (S): CA 55.870 55.870 58.692 -2.822 RESID 2 (S): CB 61.022 61.022 63.402 -2.380 RESID 2 (S): H 8.661 8.661 8.675 -0.014 RESID 3 (E): N 122.941 122.941 122.305 0.636 RESID 3 (E): HA 4.320 4.320 4.282 0.038 RESID 3 (E): C 173.817 173.817 175.506 -1.689 RESID 3 (E): CA 53.954 53.954 57.679 -3.725 RESID 3 (E): CB 26.837 26.837 30.097 -3.260 RESID 3 (E): H 8.706 8.706 8.198 0.508 RESID 4 (T): N 116.182 116.182 117.788 -1.606 RESID 4 (T): HA 4.233 4.233 4.653 -0.420 RESID 4 (T): C 171.719 171.719 172.951 -1.232 RESID 4 (T): CA 59.414 59.414 61.202 -1.788 RESID 4 (T): CB 67.009 67.009 69.358 -2.349 RESID 4 (T): H 8.165 8.165 8.192 -0.027 RESID 5 (R): N 124.184 124.184 123.353 0.831 RESID 5 (R): HA 4.360 4.360 4.731 -0.371 RESID 5 (R): C 173.520 173.520 174.897 -1.377 RESID 5 (R): CA 53.343 53.343 55.327 -1.984 RESID 5 (R): CB 28.165 28.165 31.960 -3.795 RESID 5 (R): H 8.354 8.354 8.386 -0.032 RESID 6 (T): N 116.652 116.652 116.458 0.194 RESID 6 (T): HA 4.263 4.263 4.641 -0.378 RESID 6 (T): C 171.784 171.784 174.439 -2.655 RESID 6 (T): CA 59.218 59.218 61.327 -2.109 RESID 6 (T): CB 67.213 67.213 69.792 -2.579 RESID 6 (T): H 8.224 8.224 8.238 -0.014 RESID 7 (I): N 123.882 123.882 125.554 -1.672 RESID 7 (I): HA 4.138 4.138 4.250 -0.112 RESID 7 (I): C 173.572 173.572 177.225 -3.653 RESID 7 (I): CA 58.482 58.482 61.058 -2.576 RESID 7 (I): CB 36.069 36.069 38.853 -2.784 RESID 7 (I): H 8.247 8.247 8.439 -0.192 RESID 8 (S): N 120.287 120.287 123.815 -3.528 RESID 8 (S): HA 4.445 4.445 4.484 -0.039 RESID 8 (S): C 171.926 171.926 174.488 -2.562 RESID 8 (S): CA 55.522 55.522 58.306 -2.784 RESID 8 (S): CB 61.073 61.073 61.802 -0.729 RESID 8 (S): H 8.402 8.402 8.914 -0.512 RESID 9 (S): N 118.425 118.425 118.446 -0.021 RESID 9 (S): HA 4.525 4.525 4.269 0.256 RESID 9 (S): C 172.663 172.663 174.446 -1.783 RESID 9 (S): CA 55.897 55.897 59.644 -3.747 RESID 9 (S): CB 61.375 61.375 61.792 -0.417 RESID 9 (S): H 8.362 8.362 8.114 0.248 RESID 10 (T): N 115.676 115.676 111.729 3.947 RESID 10 (T): HA 4.232 4.232 4.432 -0.200 RESID 10 (T): C 173.070 173.070 175.690 -2.620 RESID 10 (T): CA 60.318 60.318 62.744 -2.426 RESID 10 (T): CB 67.205 67.205 69.299 -2.094 RESID 10 (T): H 8.274 8.274 8.143 0.131 RESID 11 (A): N 124.726 124.726 125.302 -0.576 RESID 11 (A): HA 3.987 3.987 4.111 -0.124 RESID 11 (A): C 176.825 176.825 179.530 -2.705 RESID 11 (A): CA 52.541 52.541 55.038 -2.497 RESID 11 (A): CB 15.889 15.889 18.154 -2.265 RESID 11 (A): H 8.347 8.347 8.269 0.078 RESID 12 (Q): N 117.915 117.915 117.727 0.188 RESID 12 (Q): HA 3.789 3.789 4.071 -0.282 RESID 12 (Q): C 174.697 174.697 177.640 -2.943 RESID 12 (Q): CA 55.004 55.004 58.113 -3.109 RESID 12 (Q): CB 26.225 26.225 28.552 -2.327 RESID 12 (Q): H 8.194 8.194 8.248 -0.054 RESID 13 (E): N 118.510 118.510 118.914 -0.404 RESID 13 (E): HA 4.103 4.103 4.117 -0.014 RESID 13 (E): C 176.192 176.192 179.209 -3.017 RESID 13 (E): CA 56.315 56.315 58.774 -2.459 RESID 13 (E): CB 26.033 26.033 29.687 -3.654 RESID 13 (E): H 7.917 7.917 7.772 0.145 RESID 14 (R): N 118.193 118.193 119.712 -1.519 RESID 14 (R): HA 3.968 3.968 4.132 -0.164 RESID 14 (R): C 176.764 176.764 178.636 -1.872 RESID 14 (R): CA 57.283 57.283 58.944 -1.661 RESID 14 (R): CB 27.237 27.237 29.621 -2.384 RESID 14 (R): H 7.907 7.907 8.220 -0.313 RESID 15 (V): N 117.991 117.991 114.650 3.341 RESID 15 (V): HA 3.903 3.903 4.040 -0.137 RESID 15 (V): C 174.922 174.922 176.948 -2.026 RESID 15 (V): CA 62.831 62.831 64.593 -1.762 RESID 15 (V): CB 28.723 28.723 30.678 -1.955 RESID 15 (V): H 7.658 7.658 7.420 0.238 RESID 16 (D): N 124.314 124.314 120.974 3.340 RESID 16 (D): HA 4.316 4.316 4.397 -0.081 RESID 16 (D): C 176.462 176.462 178.033 -1.571 RESID 16 (D): CA 55.326 55.326 57.780 -2.454 RESID 16 (D): CB 36.669 36.669 41.137 -4.468 RESID 16 (D): H 8.291 8.291 8.160 0.131 RESID 17 (L): N 120.212 120.212 119.593 0.619 RESID 17 (L): HA 4.054 4.054 4.062 -0.008 RESID 17 (L): C 177.171 177.171 178.845 -1.674 RESID 17 (L): CA 54.980 54.980 58.178 -3.198 RESID 17 (L): CB 38.845 38.845 41.878 -3.033 RESID 17 (L): H 8.172 8.172 7.543 0.629 RESID 18 (E): N 120.587 120.587 119.212 1.375 RESID 18 (E): HA 4.193 4.193 3.941 0.252 RESID 18 (E): C 175.997 175.997 178.419 -2.422 RESID 18 (E): CA 56.102 56.102 59.495 -3.393 RESID 18 (E): CB 26.072 26.072 28.883 -2.811 RESID 18 (E): H 7.876 7.876 7.769 0.107 RESID 19 (A): N 121.800 121.800 123.002 -1.202 RESID 19 (A): HA 3.791 3.791 4.087 -0.296 RESID 19 (A): C 175.708 175.708 179.669 -3.961 RESID 19 (A): CA 52.852 52.852 55.052 -2.200 RESID 19 (A): CB 14.154 14.154 18.517 -4.363 RESID 19 (A): H 7.792 7.792 7.533 0.259 RESID 20 (V): N 118.680 118.680 119.195 -0.515 RESID 20 (V): HA 3.300 3.300 3.719 -0.419 RESID 20 (V): C 176.276 176.276 178.132 -1.856 RESID 20 (V): CA 63.807 63.807 66.317 -2.510 RESID 20 (V): CB 29.551 29.551 30.977 -1.426 RESID 20 (V): H 7.712 7.712 8.142 -0.430 RESID 21 (R): N 121.935 121.935 121.010 0.925 RESID 21 (R): HA 3.995 3.995 4.084 -0.089 RESID 21 (R): C 176.828 176.828 178.778 -1.950 RESID 21 (R): CA 56.660 56.660 58.511 -1.851 RESID 21 (R): CB 27.290 27.290 29.559 -2.269 RESID 21 (R): H 8.444 8.444 8.392 0.052 RESID 22 (L): N 119.327 119.327 119.572 -0.245 RESID 22 (L): HA 3.995 3.995 4.108 -0.113 RESID 22 (L): C 175.664 175.664 178.600 -2.936 RESID 22 (L): CA 54.868 54.868 58.162 -3.294 RESID 22 (L): CB 39.135 39.135 41.566 -2.431 RESID 22 (L): H 8.248 8.248 8.284 -0.036 RESID 23 (A): N 121.202 121.202 122.230 -1.028 RESID 23 (A): HA 3.735 3.735 3.950 -0.215 RESID 23 (A): C 175.492 175.492 179.615 -4.123 RESID 23 (A): CA 53.069 53.069 55.359 -2.290 RESID 23 (A): CB 14.067 14.067 18.023 -3.956 RESID 23 (A): H 8.392 8.392 8.550 -0.158 RESID 24 (S): N 112.377 112.377 115.096 -2.719 RESID 24 (S): HA 4.214 4.214 4.286 -0.072 RESID 24 (S): C 174.773 174.773 176.625 -1.852 RESID 24 (S): CA 59.258 59.258 62.568 -3.310 RESID 24 (S): CB 60.149 60.149 63.029 -2.880 RESID 24 (S): H 7.690 7.690 8.042 -0.352 RESID 25 (I): N 123.886 123.886 122.383 1.503 RESID 25 (I): HA 3.842 3.842 4.015 -0.173 RESID 25 (I): C 176.487 176.487 178.167 -1.680 RESID 25 (I): CA 61.993 61.993 62.474 -0.481 RESID 25 (I): CB 35.932 35.932 36.425 -0.493 RESID 25 (I): H 7.837 7.837 8.147 -0.310 RESID 26 (V): N 122.538 122.538 121.161 1.377 RESID 26 (V): HA 3.388 3.388 3.658 -0.270 RESID 26 (V): C 174.624 174.624 177.722 -3.098 RESID 26 (V): CA 64.915 64.915 67.479 -2.564 RESID 26 (V): CB 27.895 27.895 31.309 -3.414 RESID 26 (V): H 8.804 8.804 8.643 0.161 RESID 27 (D): N 120.433 120.433 120.256 0.177 RESID 27 (D): HA 4.164 4.164 4.306 -0.142 RESID 27 (D): C 174.966 174.966 178.413 -3.447 RESID 27 (D): CA 55.329 55.329 57.557 -2.228 RESID 27 (D): CB 37.854 37.854 40.668 -2.814 RESID 27 (D): H 8.719 8.719 8.508 0.211 RESID 28 (S): N 112.397 112.397 115.577 -3.180 RESID 28 (S): HA 4.073 4.073 4.183 -0.110 RESID 28 (S): C 174.405 174.405 176.738 -2.333 RESID 28 (S): CA 59.115 59.115 61.928 -2.813 RESID 28 (S): CB 60.125 60.125 63.096 -2.971 RESID 28 (S): H 7.599 7.599 8.185 -0.586 RESID 29 (R): N 123.945 123.945 122.419 1.526 RESID 29 (R): HA 4.027 4.027 3.991 0.036 RESID 29 (R): C 175.902 175.902 178.111 -2.209 RESID 29 (R): CA 54.274 54.274 57.811 -3.537 RESID 29 (R): CB 27.740 27.740 29.052 -1.312 RESID 29 (R): H 7.769 7.769 7.701 0.068 RESID 30 (L): N 121.580 121.580 120.698 0.882 RESID 30 (L): HA 3.749 3.749 3.989 -0.240 RESID 30 (L): C 177.474 177.474 179.614 -2.140 RESID 30 (L): CA 55.313 55.313 57.854 -2.541 RESID 30 (L): CB 39.029 39.029 41.825 -2.796 RESID 30 (L): H 8.665 8.665 8.319 0.346 RESID 31 (I): N 119.330 119.330 117.259 2.071 RESID 31 (I): HA 3.691 3.691 3.770 -0.079 RESID 31 (I): C 175.341 175.341 177.763 -2.422 RESID 31 (I): CA 61.512 61.512 63.984 -2.473 RESID 31 (I): CB 35.567 35.567 37.908 -2.341 RESID 31 (I): H 8.226 8.226 8.413 -0.187 RESID 32 (G): N 106.092 106.092 105.877 0.215 RESID 32 (G): C 172.413 172.413 174.889 -2.476 RESID 32 (G): CA 43.497 43.497 46.591 -3.094 RESID 32 (G): H 7.767 7.767 7.711 0.056 RESID 33 (T): N 110.966 110.966 112.522 -1.556 RESID 33 (T): HA 4.455 4.455 4.353 0.102 RESID 33 (T): C 172.714 172.714 174.743 -2.029 RESID 33 (T): CA 60.032 60.032 62.385 -2.353 RESID 33 (T): CB 68.287 68.287 69.758 -1.471 RESID 33 (T): H 8.102 8.102 7.880 0.222 RESID 34 (G): N 110.320 110.320 110.568 -0.248 RESID 34 (G): C 170.505 170.505 173.628 -3.123 RESID 34 (G): CA 42.583 42.583 45.034 -2.451 RESID 34 (G): H 8.072 8.072 8.166 -0.095 RESID 35 (S): N 112.944 112.944 115.239 -2.295 RESID 35 (S): HA 4.385 4.385 4.865 -0.480 RESID 35 (S): C 169.537 169.537 172.453 -2.916 RESID 35 (S): CA 54.794 54.794 57.854 -3.060 RESID 35 (S): CB 62.029 62.029 66.261 -4.232 RESID 35 (S): H 7.719 7.719 7.667 0.052 RESID 36 (V): N 118.566 118.566 122.778 -4.212 RESID 36 (V): HA 4.033 4.033 4.220 -0.187 RESID 36 (V): C 169.876 169.876 173.756 -3.880 RESID 36 (V): CA 58.565 58.565 59.673 -1.108 RESID 36 (V): CB 30.952 30.952 33.739 -2.787 RESID 36 (V): H 8.490 8.490 8.365 0.125 RESID 37 (D): N 121.640 121.640 127.386 -5.746 RESID 37 (D): HA 4.802 4.802 4.932 -0.130 RESID 37 (D): C 172.806 172.806 176.156 -3.350 RESID 37 (D): CA 49.043 49.043 52.764 -3.721 RESID 37 (D): CB 40.206 40.206 43.716 -3.510 RESID 37 (D): H 7.195 7.195 8.029 -0.834 RESID 38 (E): N 120.018 120.018 120.928 -0.910 RESID 38 (E): HA 3.657 3.657 3.922 -0.265 RESID 38 (E): C 174.753 174.753 177.964 -3.211 RESID 38 (E): CA 57.492 57.492 60.532 -3.040 RESID 38 (E): CB 26.079 26.079 29.809 -3.730 RESID 38 (E): H 8.908 8.908 8.800 0.108 RESID 39 (D): N 118.668 118.668 117.463 1.205 RESID 39 (D): HA 4.246 4.246 4.480 -0.234 RESID 39 (D): C 175.393 175.393 177.500 -2.107 RESID 39 (D): CA 54.864 54.864 56.241 -1.377 RESID 39 (D): CB 36.970 36.970 40.530 -3.560 RESID 39 (D): H 8.242 8.242 8.637 -0.395 RESID 40 (F): N 119.851 119.851 118.881 0.970 RESID 40 (F): HA 4.204 4.204 4.377 -0.173 RESID 40 (F): C 174.929 174.929 176.631 -1.702 RESID 40 (F): CA 58.171 58.171 60.711 -2.540 RESID 40 (F): CB 36.833 36.833 39.988 -3.155 RESID 40 (F): H 8.037 8.037 7.722 0.315 RESID 41 (L): N 117.882 117.882 118.707 -0.825 RESID 41 (L): HA 3.522 3.522 4.058 -0.536 RESID 41 (L): C 175.938 175.938 178.923 -2.985 RESID 41 (L): CA 54.860 54.860 56.984 -2.124 RESID 41 (L): CB 39.231 39.231 42.145 -2.914 RESID 41 (L): H 7.816 7.816 7.893 -0.077 RESID 42 (R): N 118.360 118.360 118.625 -0.265 RESID 42 (R): HA 3.740 3.740 3.998 -0.258 RESID 42 (R): C 175.435 175.435 177.274 -1.839 RESID 42 (R): CA 56.971 56.971 59.051 -2.080 RESID 42 (R): CB 27.264 27.264 29.701 -2.437 RESID 42 (R): H 8.540 8.540 8.094 0.446 RESID 43 (E): N 114.947 114.947 117.222 -2.275 RESID 43 (E): HA 4.050 4.050 4.269 -0.219 RESID 43 (E): C 174.518 174.518 177.460 -2.942 RESID 43 (E): CA 54.571 54.571 57.530 -2.959 RESID 43 (E): CB 26.041 26.041 29.307 -3.266 RESID 43 (E): H 7.223 7.223 7.886 -0.663 RESID 44 (Q): N 114.109 114.109 116.979 -2.870 RESID 44 (Q): HA 4.106 4.106 4.342 -0.236 RESID 44 (Q): C 173.777 173.777 177.467 -3.690 RESID 44 (Q): CA 52.181 52.181 55.440 -3.259 RESID 44 (Q): CB 25.870 25.870 29.585 -3.715 RESID 44 (Q): H 7.372 7.372 7.962 -0.590 RESID 45 (I): N 117.470 117.470 115.607 1.863 RESID 45 (I): HA 3.948 3.948 3.784 0.164 RESID 45 (I): C 172.305 172.305 177.242 -4.937 RESID 45 (I): CA 58.505 58.505 63.975 -5.470 RESID 45 (I): CB 35.700 35.700 38.037 -2.337 RESID 45 (I): H 7.235 7.235 7.373 -0.138 RESID 46 (R): N 122.996 122.996 114.747 8.249 RESID 46 (R): HA 4.190 4.190 4.040 0.150 RESID 46 (R): C 172.992 172.992 175.374 -2.382 RESID 46 (R): CA 53.761 53.761 58.410 -4.649 RESID 46 (R): CB 27.952 27.952 27.791 0.161 RESID 46 (R): H 8.336 8.336 8.694 -0.358 RESID 47 (D): N 118.676 118.676 116.487 2.189 RESID 47 (D): HA 4.448 4.448 4.701 -0.253 RESID 47 (D): C 172.520 172.520 174.756 -2.236 RESID 47 (D): CA 51.890 51.890 54.698 -2.808 RESID 47 (D): CB 37.657 37.657 43.502 -5.845 RESID 47 (D): H 8.313 8.313 8.264 0.049 RESID 48 (A): N 120.922 120.922 123.334 -2.412 RESID 48 (A): HA 4.369 4.369 4.230 0.139 RESID 48 (A): C 174.295 174.295 176.762 -2.467 RESID 48 (A): CA 49.637 49.637 52.493 -2.856 RESID 48 (A): CB 16.214 16.214 19.773 -3.559 RESID 48 (A): H 7.824 7.824 7.290 0.534 RESID 49 (R): N 118.644 118.644 120.329 -1.685 RESID 49 (R): HA 4.342 4.342 4.141 0.201 RESID 49 (R): C 172.504 172.504 176.098 -3.594 RESID 49 (R): CA 53.909 53.909 57.346 -3.437 RESID 49 (R): CB 28.343 28.343 31.037 -2.694 RESID 49 (R): H 7.911 7.911 8.106 -0.195 RESID 50 (Y): N 119.470 119.470 115.549 3.921 RESID 50 (Y): HA 5.291 5.291 5.013 0.278 RESID 50 (Y): C 170.470 170.470 174.186 -3.716 RESID 50 (Y): CA 53.268 53.268 55.065 -1.796 RESID 50 (Y): CB 39.513 39.513 40.028 -0.515 RESID 50 (Y): H 7.639 7.639 7.955 -0.316 RESID 51 (A): N 127.418 127.418 126.393 1.025 RESID 51 (A): HA 5.221 5.221 5.115 0.106 RESID 51 (A): C 171.328 171.328 175.645 -4.317 RESID 51 (A): CA 47.433 47.433 50.488 -3.055 RESID 51 (A): CB 20.312 20.312 21.236 -0.924 RESID 51 (A): H 8.222 8.222 8.762 -0.540 RESID 52 (V): N 117.832 117.832 121.353 -3.521 RESID 52 (V): HA 4.667 4.667 5.212 -0.545 RESID 52 (V): C 172.436 172.436 174.219 -1.783 RESID 52 (V): CA 57.757 57.757 60.820 -3.063 RESID 52 (V): CB 32.103 32.103 36.311 -4.208 RESID 52 (V): H 8.753 8.753 9.059 -0.306 RESID 53 (I): N 128.027 128.027 125.701 2.326 RESID 53 (I): HA 4.842 4.842 4.591 0.251 RESID 53 (I): C 172.110 172.110 174.235 -2.125 RESID 53 (I): CA 56.753 56.753 59.224 -2.471 RESID 53 (I): CB 37.159 37.159 41.398 -4.239 RESID 53 (I): H 9.261 9.261 9.014 0.247 RESID 54 (R): N 127.885 127.885 127.359 0.526 RESID 54 (R): HA 4.753 4.753 4.700 0.053 RESID 54 (R): C 172.285 172.285 174.345 -2.060 RESID 54 (R): CA 52.260 52.260 53.740 -1.480 RESID 54 (R): CB 27.892 27.892 30.606 -2.714 RESID 54 (R): H 8.686 8.686 8.869 -0.183 RESID 55 (I): N 129.907 129.907 124.291 5.616 RESID 55 (I): HA 4.153 4.153 4.394 -0.241 RESID 55 (I): CA 55.595 55.595 57.938 -2.343 RESID 55 (I): CB 37.613 37.613 39.166 -1.553 RESID 55 (I): H 9.292 9.292 8.334 0.958 RESID 56 (P): HA 4.192 4.192 4.330 -0.138 RESID 56 (P): C 174.787 174.787 177.724 -2.937 RESID 56 (P): CA 61.734 61.734 64.078 -2.344 RESID 56 (P): CB 28.913 28.913 31.831 -2.918 RESID 57 (G): N 111.828 111.828 111.614 0.214 RESID 57 (G): C 171.039 171.039 173.563 -2.524 RESID 57 (G): CA 42.817 42.817 44.925 -2.108 RESID 57 (G): H 8.708 8.708 8.891 -0.183 RESID 58 (Q): N 118.457 118.457 119.674 -1.217 RESID 58 (Q): HA 4.900 4.900 4.770 0.130 RESID 58 (Q): CA 50.272 50.272 53.148 -2.876 RESID 58 (Q): CB 27.154 27.154 29.713 -2.559 RESID 58 (Q): H 7.909 7.909 7.553 0.356 RESID 59 (P): HA 4.436 4.436 4.409 0.027 RESID 59 (P): C 174.607 174.607 176.304 -1.697 RESID 59 (P): CA 60.055 60.055 62.908 -2.853 RESID 59 (P): CB 29.177 29.177 31.927 -2.751 RESID 60 (V): N 122.695 122.695 122.167 0.528 RESID 60 (V): HA 3.955 3.955 4.029 -0.074 RESID 60 (V): C 172.403 172.403 176.255 -3.852 RESID 60 (V): CA 60.895 60.895 62.746 -1.851 RESID 60 (V): CB 29.642 29.642 32.233 -2.591 RESID 60 (V): H 8.364 8.364 8.310 0.054 RESID 61 (V): N 126.097 126.097 127.912 -1.815 RESID 61 (V): HA 4.300 4.300 4.287 0.013 RESID 61 (V): C 170.891 170.891 174.603 -3.712 RESID 61 (V): CA 58.814 58.814 61.693 -2.879 RESID 61 (V): CB 31.198 31.198 34.799 -3.601 RESID 61 (V): H 8.023 8.023 8.278 -0.255 RESID 62 (E): N 126.097 126.097 125.105 0.992 RESID 62 (E): HA 5.159 5.159 5.030 0.129 RESID 62 (E): C 172.252 172.252 175.288 -3.036 RESID 62 (E): CA 51.540 51.540 55.100 -3.560 RESID 62 (E): CB 30.300 30.300 32.516 -2.216 RESID 62 (E): H 8.591 8.591 8.436 0.155 RESID 63 (V): N 120.374 120.374 123.502 -3.128 RESID 63 (V): HA 4.393 4.393 4.196 0.197 RESID 63 (V): C 171.040 171.040 176.965 -5.925 RESID 63 (V): CA 57.833 57.833 61.387 -3.554 RESID 63 (V): CB 32.577 32.577 32.696 -0.119 RESID 63 (V): H 8.732 8.732 8.873 -0.141 RESID 64 (G): N 109.935 109.935 114.634 -4.699 RESID 64 (G): C 171.656 171.656 173.942 -2.286 RESID 64 (G): CA 41.177 41.177 46.020 -4.843 RESID 64 (G): H 8.259 8.259 8.429 -0.170 RESID 65 (T): N 115.478 115.478 116.442 -0.964 RESID 65 (T): HA 4.342 4.342 4.404 -0.062 RESID 65 (T): C 170.663 170.663 172.265 -1.602 RESID 65 (T): CA 58.357 58.357 60.514 -2.157 RESID 65 (T): CB 67.923 67.923 72.196 -4.273 RESID 65 (T): H 8.123 8.123 7.686 0.437 RESID 66 (K): N 130.775 130.775 124.516 6.259 RESID 66 (K): HA 2.930 2.930 4.116 -1.186 RESID 66 (K): CA 52.190 52.190 54.484 -2.295 RESID 66 (K): CB 29.690 29.690 32.809 -3.119 RESID 66 (K): H 8.472 8.472 8.257 0.215 RESID 67 (P): HA 4.411 4.411 4.569 -0.158 RESID 67 (P): C 173.211 173.211 176.900 -3.689 RESID 67 (P): CA 59.566 59.566 62.305 -2.739 RESID 67 (P): CB 29.403 29.403 32.777 -3.374 RESID 68 (T): N 111.983 111.983 114.729 -2.746 RESID 68 (T): HA 4.277 4.277 4.258 0.019 RESID 68 (T): C 171.720 171.720 175.816 -4.096 RESID 68 (T): CA 58.193 58.193 62.093 -3.900 RESID 68 (T): CB 67.723 67.723 69.399 -1.676 RESID 68 (T): H 8.091 8.091 8.424 -0.333 RESID 69 (G): N 109.918 109.918 108.466 1.452 RESID 69 (G): C 170.783 170.783 174.381 -3.598 RESID 69 (G): CA 42.056 42.056 44.731 -2.675 RESID 69 (G): H 8.119 8.119 7.809 0.310 RESID 70 (D): N 123.294 123.294 124.661 -1.367 RESID 70 (D): HA 4.549 4.549 4.856 -0.307 RESID 70 (D): C 173.651 173.651 175.085 -1.434 RESID 70 (D): CA 51.861 51.861 54.683 -2.822 RESID 70 (D): CB 37.733 37.733 39.539 -1.806 RESID 70 (D): H 8.444 8.444 8.704 -0.260 RESID 71 (V): N 117.772 117.772 114.345 3.427 RESID 71 (V): HA 4.707 4.707 5.076 -0.369 RESID 71 (V): C 172.992 172.992 174.212 -1.220 RESID 71 (V): CA 57.376 57.376 58.923 -1.547 RESID 71 (V): CB 33.022 33.022 35.443 -2.421 RESID 71 (V): H 8.173 8.173 7.807 0.366 RESID 72 (L): N 123.435 123.435 122.472 0.963 RESID 72 (L): HA 4.636 4.636 4.710 -0.074 RESID 72 (L): C 173.189 173.189 176.009 -2.820 RESID 72 (L): CA 51.207 51.207 53.972 -2.765 RESID 72 (L): CB 41.638 41.638 42.953 -1.315 RESID 72 (L): H 8.859 8.859 8.949 -0.090 RESID 73 (Q): N 119.520 119.520 122.792 -3.272 RESID 73 (Q): HA 5.345 5.345 5.164 0.181 RESID 73 (Q): C 172.249 172.249 175.928 -3.679 RESID 73 (Q): CA 51.333 51.333 54.446 -3.113 RESID 73 (Q): CB 29.770 29.770 30.681 -0.911 RESID 73 (Q): H 9.196 9.196 8.328 0.868 RESID 74 (G): N 113.513 113.513 111.988 1.525 RESID 74 (G): C 169.072 169.072 172.048 -2.976 RESID 74 (G): CA 41.297 41.297 43.972 -2.675 RESID 74 (G): H 9.373 9.373 8.994 0.379 RESID 75 (R): N 122.479 122.479 123.448 -0.969 RESID 75 (R): HA 5.502 5.502 5.286 0.216 RESID 75 (R): C 172.348 172.348 173.986 -1.638 RESID 75 (R): CA 51.758 51.758 55.805 -4.047 RESID 75 (R): CB 31.818 31.818 34.006 -2.188 RESID 75 (R): H 8.615 8.615 8.318 0.297 RESID 76 (A): N 122.346 122.346 128.161 -5.815 RESID 76 (A): HA 4.536 4.536 4.810 -0.274 RESID 76 (A): C 172.704 172.704 174.851 -2.147 RESID 76 (A): CA 49.027 49.027 51.350 -2.323 RESID 76 (A): CB 20.025 20.025 23.064 -3.039 RESID 76 (A): H 8.590 8.590 9.147 -0.557 RESID 77 (T): N 116.961 116.961 116.722 0.239 RESID 77 (T): HA 4.988 4.988 5.086 -0.098 RESID 77 (T): C 172.800 172.800 174.810 -2.010 RESID 77 (T): CA 58.344 58.344 60.872 -2.528 RESID 77 (T): CB 67.712 67.712 70.499 -2.787 RESID 77 (T): H 8.491 8.491 8.317 0.174 RESID 78 (G): N 111.103 111.103 112.411 -1.308 RESID 78 (G): C 172.567 172.567 174.928 -2.361 RESID 78 (G): CA 41.309 41.309 43.764 -2.455 RESID 78 (G): H 8.649 8.649 8.643 0.006 RESID 79 (E): N 123.423 123.423 119.393 4.030 RESID 79 (E): HA 3.996 3.996 4.329 -0.333 RESID 79 (E): C 175.466 175.466 177.388 -1.922 RESID 79 (E): CA 55.459 55.459 57.959 -2.500 RESID 79 (E): CB 26.067 26.067 29.592 -3.525 RESID 79 (E): H 10.375 10.375 8.775 1.600 RESID 80 (E): N 113.846 113.846 117.290 -3.444 RESID 80 (E): HA 4.358 4.358 4.439 -0.081 RESID 80 (E): C 173.293 173.293 176.981 -3.688 RESID 80 (E): CA 51.776 51.776 55.953 -4.177 RESID 80 (E): CB 24.731 24.731 29.568 -4.837 RESID 80 (E): H 7.679 7.679 8.474 -0.795 RESID 81 (G): N 105.493 105.493 109.057 -3.564 RESID 81 (G): C 170.427 170.427 174.179 -3.752 RESID 81 (G): CA 42.612 42.612 45.080 -2.468 RESID 81 (G): H 7.476 7.476 7.686 -0.210 RESID 82 (E): N 122.160 122.160 118.974 3.186 RESID 82 (E): HA 4.954 4.954 4.400 0.554 RESID 82 (E): C 171.004 171.004 175.648 -4.644 RESID 82 (E): CA 51.321 51.321 55.579 -4.258 RESID 82 (E): CB 26.066 26.066 31.227 -5.161 RESID 82 (E): H 9.585 9.585 7.962 1.623 RESID 83 (T): N 114.756 114.756 115.718 -0.962 RESID 83 (T): HA 4.990 4.990 5.105 -0.115 RESID 83 (T): C 170.909 170.909 173.027 -2.118 RESID 83 (T): CA 57.957 57.957 61.935 -3.978 RESID 83 (T): CB 68.271 68.271 71.608 -3.337 RESID 83 (T): H 8.490 8.490 8.514 -0.024 RESID 84 (V): N 122.639 122.639 126.432 -3.793 RESID 84 (V): HA 4.655 4.655 4.769 -0.114 RESID 84 (V): C 170.962 170.962 173.956 -2.994 RESID 84 (V): CA 58.297 58.297 61.180 -2.883 RESID 84 (V): CB 32.224 32.224 34.470 -2.246 RESID 84 (V): H 9.001 9.001 9.028 -0.027 RESID 85 (L): N 129.903 129.903 127.647 2.256 RESID 85 (L): HA 5.392 5.392 5.504 -0.112 RESID 85 (L): C 172.346 172.346 174.631 -2.285 RESID 85 (L): CA 50.797 50.797 53.218 -2.421 RESID 85 (L): CB 42.515 42.515 46.889 -4.374 RESID 85 (L): H 8.610 8.610 8.980 -0.370 RESID 86 (V): N 122.778 122.778 124.009 -1.231 RESID 86 (V): HA 5.041 5.041 4.923 0.118 RESID 86 (V): C 172.570 172.570 174.544 -1.974 RESID 86 (V): CA 57.200 57.200 61.051 -3.851 RESID 86 (V): CB 32.275 32.275 35.299 -3.024 RESID 86 (V): H 9.228 9.228 9.084 0.144 RESID 87 (E): N 120.437 120.437 126.350 -5.913 RESID 87 (E): HA 5.731 5.731 5.588 0.143 RESID 87 (E): C 172.267 172.267 174.878 -2.611 RESID 87 (E): CA 51.349 51.349 54.452 -3.103 RESID 87 (E): CB 31.124 31.124 33.983 -2.860 RESID 87 (E): H 8.851 8.851 9.122 -0.271 RESID 88 (E): N 118.525 118.525 120.325 -1.800 RESID 88 (E): HA 5.001 5.001 4.671 0.330 RESID 88 (E): CA 49.917 49.917 52.879 -2.962 RESID 88 (E): CB 29.947 29.947 31.189 -1.242 RESID 88 (E): H 8.380 8.380 8.468 -0.088 RESID 89 (P): HA 4.529 4.529 4.334 0.195 RESID 89 (P): C 172.774 172.774 176.851 -4.077 RESID 89 (P): CA 60.381 60.381 62.900 -2.519 RESID 89 (P): CB 29.334 29.334 32.238 -2.904 N HA C CA CB H RESID 3 (E): 0.636 0.038 -1.689 -3.725 -3.260 0.508 RESID 4 (T): -1.606 -0.420 -1.232 -1.788 -2.349 -0.027 RESID 5 (R): 0.831 -0.371 -1.377 -1.984 -3.795 -0.032 RESID 6 (T): 0.194 -0.378 -2.655 -2.109 -2.579 -0.014 RESID 7 (I): -1.672 -0.112 -3.653 -2.576 -2.784 -0.192 RESID 8 (S): -3.528 -0.039 -2.562 -2.784 -0.729 -0.512 RESID 9 (S): -0.021 0.256 -1.783 -3.747 -0.417 0.248 RESID 10 (T): 3.947 -0.200 -2.620 -2.426 -2.094 0.131 RESID 11 (A): -0.576 -0.124 -2.705 -2.497 -2.265 0.078 RESID 12 (Q): 0.188 -0.282 -2.943 -3.109 -2.327 -0.054 RESID 13 (E): -0.404 -0.014 -3.017 -2.459 -3.654 0.145 RESID 14 (R): -1.519 -0.164 -1.872 -1.661 -2.384 -0.313 RESID 15 (V): 3.341 -0.137 -2.026 -1.762 -1.955 0.238 RESID 16 (D): 3.340 -0.081 -1.571 -2.454 -4.468 0.131 RESID 17 (L): 0.619 -0.008 -1.674 -3.198 -3.033 0.629 RESID 18 (E): 1.375 0.252 -2.422 -3.393 -2.811 0.107 RESID 19 (A): -1.202 -0.296 -3.961 -2.200 -4.363 0.259 RESID 20 (V): -0.515 -0.419 -1.856 -2.510 -1.426 -0.430 RESID 21 (R): 0.925 -0.089 -1.950 -1.851 -2.269 0.052 RESID 22 (L): -0.245 -0.113 -2.936 -3.294 -2.431 -0.036 RESID 23 (A): -1.028 -0.215 -4.123 -2.290 -3.956 -0.158 RESID 24 (S): -2.719 -0.072 -1.852 -3.310 -2.880 -0.352 RESID 25 (I): 1.503 -0.173 -1.680 -0.481 -0.493 -0.310 RESID 26 (V): 1.377 -0.270 -3.098 -2.564 -3.414 0.161 RESID 27 (D): 0.177 -0.142 -3.447 -2.228 -2.814 0.211 RESID 28 (S): -3.180 -0.110 -2.333 -2.813 -2.971 -0.586 RESID 29 (R): 1.526 0.036 -2.209 -3.537 -1.312 0.068 RESID 30 (L): 0.882 -0.240 -2.140 -2.541 -2.796 0.346 RESID 31 (I): 2.071 -0.079 -2.422 -2.473 -2.341 -0.187 RESID 32 (G): 0.215 ----- -2.476 -3.094 ----- 0.056 RESID 33 (T): -1.556 0.102 -2.029 -2.353 -1.471 0.222 RESID 34 (G): -0.248 ----- -3.123 -2.451 ----- -0.095 RESID 35 (S): -2.295 -0.480 -2.916 -3.060 -4.232 0.052 RESID 36 (V): -4.212 -0.187 -3.880 -1.108 -2.787 0.125 RESID 37 (D): -5.746 -0.130 -3.350 -3.721 -3.510 -0.834 RESID 38 (E): -0.910 -0.265 -3.211 -3.040 -3.730 0.108 RESID 39 (D): 1.205 -0.234 -2.107 -1.377 -3.560 -0.395 RESID 40 (F): 0.970 -0.173 -1.702 -2.540 -3.155 0.315 RESID 41 (L): -0.825 -0.536 -2.985 -2.124 -2.914 -0.077 RESID 42 (R): -0.265 -0.258 -1.839 -2.080 -2.437 0.446 RESID 43 (E): -2.275 -0.219 -2.942 -2.959 -3.266 -0.663 RESID 44 (Q): -2.870 -0.236 -3.690 -3.259 -3.715 -0.590 RESID 45 (I): 1.863 0.164 -4.937 -5.470 -2.337 -0.138 RESID 46 (R): 8.249 0.150 -2.382 -4.649 0.161 -0.358 RESID 47 (D): 2.189 -0.253 -2.236 -2.808 -5.845 0.049 RESID 48 (A): -2.412 0.139 -2.467 -2.856 -3.559 0.534 RESID 49 (R): -1.685 0.201 -3.594 -3.437 -2.694 -0.195 RESID 50 (Y): 3.921 0.278 -3.716 -1.796 -0.515 -0.316 RESID 51 (A): 1.025 0.106 -4.317 -3.055 -0.924 -0.540 RESID 52 (V): -3.521 -0.545 -1.783 -3.063 -4.208 -0.306 RESID 53 (I): 2.326 0.251 -2.125 -2.471 -4.239 0.247 RESID 54 (R): 0.526 0.053 -2.060 -1.480 -2.714 -0.183 RESID 55 (I): 5.616 -0.241 ----- -2.343 -1.553 0.958 RESID 56 (P): ----- -0.138 -2.937 -2.344 -2.918 ----- RESID 57 (G): 0.214 ----- -2.524 -2.108 ----- -0.183 RESID 58 (Q): -1.217 0.130 ----- -2.876 -2.559 0.356 RESID 59 (P): ----- 0.027 -1.697 -2.853 -2.751 ----- RESID 60 (V): 0.528 -0.074 -3.852 -1.851 -2.591 0.054 RESID 61 (V): -1.815 0.013 -3.712 -2.879 -3.601 -0.255 RESID 62 (E): 0.992 0.129 -3.036 -3.560 -2.216 0.155 RESID 63 (V): -3.128 0.197 -5.925 -3.554 -0.119 -0.141 RESID 64 (G): -4.699 ----- -2.286 -4.843 ----- -0.170 RESID 65 (T): -0.964 -0.062 -1.602 -2.157 -4.273 0.437 RESID 66 (K): 6.259 -1.186 ----- -2.295 -3.119 0.215 RESID 67 (P): ----- -0.158 -3.689 -2.739 -3.374 ----- RESID 68 (T): -2.746 0.019 -4.096 -3.900 -1.676 -0.333 RESID 69 (G): 1.452 ----- -3.598 -2.675 ----- 0.310 RESID 70 (D): -1.367 -0.307 -1.434 -2.822 -1.806 -0.260 RESID 71 (V): 3.427 -0.369 -1.220 -1.547 -2.421 0.366 RESID 72 (L): 0.963 -0.074 -2.820 -2.765 -1.315 -0.090 RESID 73 (Q): -3.272 0.181 -3.679 -3.113 -0.911 0.868 RESID 74 (G): 1.525 ----- -2.976 -2.675 ----- 0.379 RESID 75 (R): -0.969 0.216 -1.638 -4.047 -2.188 0.297 RESID 76 (A): -5.815 -0.274 -2.147 -2.323 -3.039 -0.557 RESID 77 (T): 0.239 -0.098 -2.010 -2.528 -2.787 0.174 RESID 78 (G): -1.308 ----- -2.361 -2.455 ----- 0.006 RESID 79 (E): 4.030 -0.333 -1.922 -2.500 -3.525 1.600 RESID 80 (E): -3.444 -0.081 -3.688 -4.177 -4.837 -0.795 RESID 81 (G): -3.564 ----- -3.752 -2.468 ----- -0.210 RESID 82 (E): 3.186 0.554 -4.644 -4.258 -5.161 1.623 RESID 83 (T): -0.962 -0.115 -2.118 -3.978 -3.337 -0.024 RESID 84 (V): -3.793 -0.114 -2.994 -2.883 -2.246 -0.027 RESID 85 (L): 2.256 -0.112 -2.285 -2.421 -4.374 -0.370 RESID 86 (V): -1.231 0.118 -1.974 -3.851 -3.024 0.144 RESID 87 (E): -5.913 0.143 -2.611 -3.103 -2.860 -0.271 RESID 88 (E): -1.800 0.330 ----- -2.962 -1.242 -0.088 RESID 89 (P): ----- 0.195 -4.077 -2.519 -2.904 ----- DATA CS_STAT_INFO N RMS: 2.638 ppm Count: 84 Average Difference: 0.222 +/- 2.645 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 96 Average Difference: 0.068 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 2.872 ppm Count: 84 Average Difference: 2.719 +/- 0.931 ppm DATA CS_STAT_INFO CA RMS: 2.879 ppm Count: 88 Average Difference: 2.764 +/- 0.810 ppm DATA CS_STAT_INFO CB RMS: 2.949 ppm Count: 80 Average Difference: 2.714 +/- 1.160 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 84 Average Difference: -0.021 +/- 0.421 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.963 115.963 115.429 0.534 RESID 2 (S): HA 4.408 4.408 4.589 -0.181 RESID 2 (S): C 171.788 171.788 173.704 -1.916 RESID 2 (S): CA 55.870 55.870 57.512 -1.642 RESID 2 (S): CB 61.022 61.022 64.973 -3.951 RESID 2 (S): H 8.661 8.661 8.211 0.450 RESID 3 (E): N 122.941 122.941 121.799 1.142 RESID 3 (E): HA 4.320 4.320 4.398 -0.078 RESID 3 (E): C 173.817 173.817 176.679 -2.862 RESID 3 (E): CA 53.954 53.954 56.131 -2.177 RESID 3 (E): CB 26.837 26.837 30.162 -3.325 RESID 3 (E): H 8.706 8.706 8.393 0.313 RESID 4 (T): N 116.182 116.182 116.348 -0.166 RESID 4 (T): HA 4.233 4.233 4.254 -0.021 RESID 4 (T): C 171.719 171.719 175.103 -3.384 RESID 4 (T): CA 59.414 59.414 62.742 -3.328 RESID 4 (T): CB 67.009 67.009 69.225 -2.216 RESID 4 (T): H 8.165 8.165 8.333 -0.168 RESID 5 (R): N 124.184 124.184 125.124 -0.940 RESID 5 (R): HA 4.360 4.360 4.338 0.022 RESID 5 (R): C 173.520 173.520 175.971 -2.451 RESID 5 (R): CA 53.343 53.343 56.115 -2.772 RESID 5 (R): CB 28.165 28.165 30.351 -2.186 RESID 5 (R): H 8.354 8.354 8.379 -0.025 RESID 6 (T): N 116.652 116.652 119.859 -3.207 RESID 6 (T): HA 4.263 4.263 4.163 0.100 RESID 6 (T): C 171.784 171.784 175.251 -3.467 RESID 6 (T): CA 59.218 59.218 63.177 -3.959 RESID 6 (T): CB 67.213 67.213 69.361 -2.147 RESID 6 (T): H 8.224 8.224 8.359 -0.135 RESID 7 (I): N 123.882 123.882 124.412 -0.530 RESID 7 (I): HA 4.138 4.138 3.986 0.152 RESID 7 (I): C 173.572 173.572 176.970 -3.398 RESID 7 (I): CA 58.482 58.482 62.000 -3.518 RESID 7 (I): CB 36.069 36.069 38.556 -2.487 RESID 7 (I): H 8.247 8.247 8.155 0.092 RESID 8 (S): N 120.287 120.287 121.500 -1.213 RESID 8 (S): HA 4.445 4.445 4.470 -0.025 RESID 8 (S): C 171.926 171.926 174.754 -2.828 RESID 8 (S): CA 55.522 55.522 57.715 -2.193 RESID 8 (S): CB 61.073 61.073 63.132 -2.059 RESID 8 (S): H 8.402 8.402 8.634 -0.232 RESID 9 (S): N 118.425 118.425 118.882 -0.457 RESID 9 (S): HA 4.525 4.525 4.376 0.149 RESID 9 (S): C 172.663 172.663 174.279 -1.616 RESID 9 (S): CA 55.897 55.897 59.907 -4.010 RESID 9 (S): CB 61.375 61.375 61.510 -0.134 RESID 9 (S): H 8.362 8.362 8.619 -0.257 RESID 10 (T): N 115.676 115.676 112.130 3.546 RESID 10 (T): HA 4.232 4.232 4.525 -0.293 RESID 10 (T): C 173.070 173.070 175.243 -2.173 RESID 10 (T): CA 60.318 60.318 62.712 -2.393 RESID 10 (T): CB 67.205 67.205 69.484 -2.279 RESID 10 (T): H 8.274 8.274 8.200 0.074 RESID 11 (A): N 124.726 124.726 125.274 -0.548 RESID 11 (A): HA 3.987 3.987 4.034 -0.047 RESID 11 (A): C 176.825 176.825 179.334 -2.509 RESID 11 (A): CA 52.541 52.541 55.081 -2.541 RESID 11 (A): CB 15.889 15.889 18.284 -2.395 RESID 11 (A): H 8.347 8.347 8.515 -0.168 RESID 12 (Q): N 117.915 117.915 118.332 -0.417 RESID 12 (Q): HA 3.789 3.789 4.066 -0.277 RESID 12 (Q): C 174.697 174.697 178.232 -3.535 RESID 12 (Q): CA 55.004 55.004 58.248 -3.244 RESID 12 (Q): CB 26.225 26.225 28.508 -2.283 RESID 12 (Q): H 8.194 8.194 8.363 -0.169 RESID 13 (E): N 118.510 118.510 120.210 -1.700 RESID 13 (E): HA 4.103 4.103 4.052 0.051 RESID 13 (E): C 176.192 176.192 178.786 -2.594 RESID 13 (E): CA 56.315 56.315 59.172 -2.857 RESID 13 (E): CB 26.033 26.033 29.508 -3.474 RESID 13 (E): H 7.917 7.917 7.806 0.111 RESID 14 (R): N 118.193 118.193 119.094 -0.901 RESID 14 (R): HA 3.968 3.968 4.054 -0.086 RESID 14 (R): C 176.764 176.764 178.678 -1.914 RESID 14 (R): CA 57.283 57.283 58.971 -1.688 RESID 14 (R): CB 27.237 27.237 29.553 -2.316 RESID 14 (R): H 7.907 7.907 8.190 -0.283 RESID 15 (V): N 117.991 117.991 119.165 -1.174 RESID 15 (V): HA 3.903 3.903 3.878 0.025 RESID 15 (V): C 174.922 174.922 178.164 -3.242 RESID 15 (V): CA 62.831 62.831 66.464 -3.633 RESID 15 (V): CB 28.723 28.723 31.356 -2.633 RESID 15 (V): H 7.658 7.658 7.913 -0.255 RESID 16 (D): N 124.314 124.314 120.496 3.818 RESID 16 (D): HA 4.316 4.316 4.486 -0.170 RESID 16 (D): C 176.462 176.462 178.300 -1.838 RESID 16 (D): CA 55.326 55.326 57.132 -1.806 RESID 16 (D): CB 36.669 36.669 41.114 -4.445 RESID 16 (D): H 8.291 8.291 7.696 0.595 RESID 17 (L): N 120.212 120.212 119.327 0.885 RESID 17 (L): HA 4.054 4.054 4.188 -0.134 RESID 17 (L): C 177.171 177.171 178.905 -1.734 RESID 17 (L): CA 54.980 54.980 57.351 -2.371 RESID 17 (L): CB 38.845 38.845 41.532 -2.687 RESID 17 (L): H 8.172 8.172 7.487 0.685 RESID 18 (E): N 120.587 120.587 119.736 0.851 RESID 18 (E): HA 4.193 4.193 3.998 0.195 RESID 18 (E): C 175.997 175.997 178.547 -2.550 RESID 18 (E): CA 56.102 56.102 59.529 -3.427 RESID 18 (E): CB 26.072 26.072 28.814 -2.742 RESID 18 (E): H 7.876 7.876 8.208 -0.332 RESID 19 (A): N 121.800 121.800 122.562 -0.762 RESID 19 (A): HA 3.791 3.791 4.126 -0.335 RESID 19 (A): C 175.708 175.708 179.346 -3.638 RESID 19 (A): CA 52.852 52.852 55.486 -2.634 RESID 19 (A): CB 14.154 14.154 18.016 -3.862 RESID 19 (A): H 7.792 7.792 7.682 0.110 RESID 20 (V): N 118.680 118.680 119.209 -0.529 RESID 20 (V): HA 3.300 3.300 3.750 -0.450 RESID 20 (V): C 176.276 176.276 177.943 -1.667 RESID 20 (V): CA 63.807 63.807 65.650 -1.843 RESID 20 (V): CB 29.551 29.551 31.030 -1.479 RESID 20 (V): H 7.712 7.712 7.659 0.053 RESID 21 (R): N 121.935 121.935 121.248 0.687 RESID 21 (R): HA 3.995 3.995 4.086 -0.091 RESID 21 (R): C 176.828 176.828 178.776 -1.948 RESID 21 (R): CA 56.660 56.660 58.658 -1.998 RESID 21 (R): CB 27.290 27.290 29.609 -2.319 RESID 21 (R): H 8.444 8.444 8.298 0.146 RESID 22 (L): N 119.327 119.327 119.450 -0.123 RESID 22 (L): HA 3.995 3.995 4.121 -0.126 RESID 22 (L): C 175.664 175.664 178.618 -2.954 RESID 22 (L): CA 54.868 54.868 58.134 -3.266 RESID 22 (L): CB 39.135 39.135 41.562 -2.427 RESID 22 (L): H 8.248 8.248 8.297 -0.049 RESID 23 (A): N 121.202 121.202 122.192 -0.990 RESID 23 (A): HA 3.735 3.735 3.976 -0.241 RESID 23 (A): C 175.492 175.492 179.630 -4.138 RESID 23 (A): CA 53.069 53.069 55.305 -2.236 RESID 23 (A): CB 14.067 14.067 18.019 -3.952 RESID 23 (A): H 8.392 8.392 8.513 -0.121 RESID 24 (S): N 112.377 112.377 114.929 -2.552 RESID 24 (S): HA 4.214 4.214 4.283 -0.069 RESID 24 (S): C 174.773 174.773 176.291 -1.518 RESID 24 (S): CA 59.258 59.258 62.574 -3.316 RESID 24 (S): CB 60.149 60.149 63.140 -2.991 RESID 24 (S): H 7.690 7.690 7.943 -0.253 RESID 25 (I): N 123.886 123.886 122.677 1.209 RESID 25 (I): HA 3.842 3.842 4.003 -0.161 RESID 25 (I): C 176.487 176.487 178.059 -1.572 RESID 25 (I): CA 61.993 61.993 62.373 -0.380 RESID 25 (I): CB 35.932 35.932 36.453 -0.521 RESID 25 (I): H 7.837 7.837 8.179 -0.342 RESID 26 (V): N 122.538 122.538 121.559 0.979 RESID 26 (V): HA 3.388 3.388 3.528 -0.140 RESID 26 (V): C 174.624 174.624 177.477 -2.853 RESID 26 (V): CA 64.915 64.915 67.583 -2.668 RESID 26 (V): CB 27.895 27.895 31.439 -3.544 RESID 26 (V): H 8.804 8.804 8.695 0.109 RESID 27 (D): N 120.433 120.433 119.819 0.614 RESID 27 (D): HA 4.164 4.164 4.311 -0.147 RESID 27 (D): C 174.966 174.966 178.455 -3.489 RESID 27 (D): CA 55.329 55.329 57.485 -2.156 RESID 27 (D): CB 37.854 37.854 40.728 -2.874 RESID 27 (D): H 8.719 8.719 8.396 0.323 RESID 28 (S): N 112.397 112.397 115.964 -3.567 RESID 28 (S): HA 4.073 4.073 4.157 -0.084 RESID 28 (S): C 174.405 174.405 176.732 -2.327 RESID 28 (S): CA 59.115 59.115 62.053 -2.938 RESID 28 (S): CB 60.125 60.125 63.102 -2.977 RESID 28 (S): H 7.599 7.599 8.131 -0.532 RESID 29 (R): N 123.945 123.945 122.383 1.562 RESID 29 (R): HA 4.027 4.027 4.048 -0.021 RESID 29 (R): C 175.902 175.902 178.156 -2.254 RESID 29 (R): CA 54.274 54.274 58.065 -3.791 RESID 29 (R): CB 27.740 27.740 29.259 -1.519 RESID 29 (R): H 7.769 7.769 7.939 -0.170 RESID 30 (L): N 121.580 121.580 120.149 1.431 RESID 30 (L): HA 3.749 3.749 4.057 -0.308 RESID 30 (L): C 177.474 177.474 179.672 -2.198 RESID 30 (L): CA 55.313 55.313 57.731 -2.418 RESID 30 (L): CB 39.029 39.029 41.790 -2.761 RESID 30 (L): H 8.665 8.665 8.309 0.356 RESID 31 (I): N 119.330 119.330 117.801 1.529 RESID 31 (I): HA 3.691 3.691 3.753 -0.062 RESID 31 (I): C 175.341 175.341 177.794 -2.453 RESID 31 (I): CA 61.512 61.512 63.974 -2.462 RESID 31 (I): CB 35.567 35.567 37.926 -2.359 RESID 31 (I): H 8.226 8.226 8.318 -0.092 RESID 32 (G): N 106.092 106.092 106.060 0.032 RESID 32 (G): C 172.413 172.413 174.931 -2.518 RESID 32 (G): CA 43.497 43.497 46.654 -3.157 RESID 32 (G): H 7.767 7.767 7.846 -0.079 RESID 33 (T): N 110.966 110.966 112.879 -1.913 RESID 33 (T): HA 4.455 4.455 4.365 0.090 RESID 33 (T): C 172.714 172.714 174.796 -2.082 RESID 33 (T): CA 60.032 60.032 62.349 -2.317 RESID 33 (T): CB 68.287 68.287 69.815 -1.528 RESID 33 (T): H 8.102 8.102 7.908 0.194 RESID 34 (G): N 110.320 110.320 110.642 -0.322 RESID 34 (G): C 170.505 170.505 173.837 -3.332 RESID 34 (G): CA 42.583 42.583 45.117 -2.534 RESID 34 (G): H 8.072 8.072 8.065 0.007 RESID 35 (S): N 112.944 112.944 114.772 -1.828 RESID 35 (S): HA 4.385 4.385 4.765 -0.380 RESID 35 (S): C 169.537 169.537 172.240 -2.703 RESID 35 (S): CA 54.794 54.794 57.949 -3.155 RESID 35 (S): CB 62.029 62.029 66.510 -4.481 RESID 35 (S): H 7.719 7.719 7.676 0.043 RESID 36 (V): N 118.566 118.566 121.622 -3.056 RESID 36 (V): HA 4.033 4.033 4.224 -0.191 RESID 36 (V): C 169.876 169.876 173.894 -4.018 RESID 36 (V): CA 58.565 58.565 60.222 -1.657 RESID 36 (V): CB 30.952 30.952 34.356 -3.404 RESID 36 (V): H 8.490 8.490 8.392 0.098 RESID 37 (D): N 121.640 121.640 125.438 -3.798 RESID 37 (D): HA 4.802 4.802 4.908 -0.106 RESID 37 (D): C 172.806 172.806 176.176 -3.370 RESID 37 (D): CA 49.043 49.043 53.061 -4.018 RESID 37 (D): CB 40.206 40.206 44.350 -4.144 RESID 37 (D): H 7.195 7.195 8.321 -1.126 RESID 38 (E): N 120.018 120.018 121.200 -1.182 RESID 38 (E): HA 3.657 3.657 3.884 -0.227 RESID 38 (E): C 174.753 174.753 177.668 -2.915 RESID 38 (E): CA 57.492 57.492 60.489 -2.997 RESID 38 (E): CB 26.079 26.079 29.880 -3.801 RESID 38 (E): H 8.908 8.908 8.947 -0.039 RESID 39 (D): N 118.668 118.668 117.363 1.305 RESID 39 (D): HA 4.246 4.246 4.481 -0.235 RESID 39 (D): C 175.393 175.393 177.298 -1.905 RESID 39 (D): CA 54.864 54.864 56.218 -1.354 RESID 39 (D): CB 36.970 36.970 40.547 -3.577 RESID 39 (D): H 8.242 8.242 8.645 -0.403 RESID 40 (F): N 119.851 119.851 118.355 1.496 RESID 40 (F): HA 4.204 4.204 4.417 -0.213 RESID 40 (F): C 174.929 174.929 176.489 -1.560 RESID 40 (F): CA 58.171 58.171 60.517 -2.346 RESID 40 (F): CB 36.833 36.833 40.033 -3.200 RESID 40 (F): H 8.037 8.037 7.715 0.322 RESID 41 (L): N 117.882 117.882 118.861 -0.979 RESID 41 (L): HA 3.522 3.522 4.130 -0.608 RESID 41 (L): C 175.938 175.938 178.849 -2.911 RESID 41 (L): CA 54.860 54.860 57.154 -2.294 RESID 41 (L): CB 39.231 39.231 42.285 -3.054 RESID 41 (L): H 7.816 7.816 8.020 -0.204 RESID 42 (R): N 118.360 118.360 118.721 -0.361 RESID 42 (R): HA 3.740 3.740 4.008 -0.268 RESID 42 (R): C 175.435 175.435 177.169 -1.734 RESID 42 (R): CA 56.971 56.971 59.046 -2.075 RESID 42 (R): CB 27.264 27.264 29.772 -2.508 RESID 42 (R): H 8.540 8.540 8.148 0.392 RESID 43 (E): N 114.947 114.947 117.075 -2.128 RESID 43 (E): HA 4.050 4.050 4.246 -0.196 RESID 43 (E): C 174.518 174.518 177.768 -3.250 RESID 43 (E): CA 54.571 54.571 57.614 -3.043 RESID 43 (E): CB 26.041 26.041 29.080 -3.039 RESID 43 (E): H 7.223 7.223 7.937 -0.714 RESID 44 (Q): N 114.109 114.109 117.223 -3.114 RESID 44 (Q): HA 4.106 4.106 4.303 -0.197 RESID 44 (Q): C 173.777 173.777 177.579 -3.802 RESID 44 (Q): CA 52.181 52.181 55.762 -3.581 RESID 44 (Q): CB 25.870 25.870 29.345 -3.475 RESID 44 (Q): H 7.372 7.372 8.090 -0.718 RESID 45 (I): N 117.470 117.470 116.105 1.365 RESID 45 (I): HA 3.948 3.948 3.828 0.120 RESID 45 (I): C 172.305 172.305 177.500 -5.195 RESID 45 (I): CA 58.505 58.505 63.760 -5.255 RESID 45 (I): CB 35.700 35.700 37.762 -2.062 RESID 45 (I): H 7.235 7.235 7.499 -0.264 RESID 46 (R): N 122.996 122.996 115.432 7.564 RESID 46 (R): HA 4.190 4.190 3.983 0.207 RESID 46 (R): C 172.992 172.992 175.595 -2.603 RESID 46 (R): CA 53.761 53.761 58.129 -4.368 RESID 46 (R): CB 27.952 27.952 28.613 -0.661 RESID 46 (R): H 8.336 8.336 8.634 -0.298 RESID 47 (D): N 118.676 118.676 116.160 2.516 RESID 47 (D): HA 4.448 4.448 4.660 -0.212 RESID 47 (D): C 172.520 172.520 175.002 -2.482 RESID 47 (D): CA 51.890 51.890 54.235 -2.345 RESID 47 (D): CB 37.657 37.657 42.706 -5.049 RESID 47 (D): H 8.313 8.313 8.049 0.264 RESID 48 (A): N 120.922 120.922 123.589 -2.667 RESID 48 (A): HA 4.369 4.369 4.472 -0.103 RESID 48 (A): C 174.295 174.295 177.216 -2.921 RESID 48 (A): CA 49.637 49.637 52.159 -2.522 RESID 48 (A): CB 16.214 16.214 19.519 -3.305 RESID 48 (A): H 7.824 7.824 7.300 0.524 RESID 49 (R): N 118.644 118.644 119.808 -1.164 RESID 49 (R): HA 4.342 4.342 4.051 0.291 RESID 49 (R): C 172.504 172.504 176.541 -4.037 RESID 49 (R): CA 53.909 53.909 57.605 -3.696 RESID 49 (R): CB 28.343 28.343 30.499 -2.156 RESID 49 (R): H 7.911 7.911 8.678 -0.767 RESID 50 (Y): N 119.470 119.470 114.685 4.785 RESID 50 (Y): HA 5.291 5.291 4.968 0.323 RESID 50 (Y): C 170.470 170.470 174.303 -3.833 RESID 50 (Y): CA 53.268 53.268 55.092 -1.824 RESID 50 (Y): CB 39.513 39.513 40.000 -0.487 RESID 50 (Y): H 7.639 7.639 7.853 -0.214 RESID 51 (A): N 127.418 127.418 125.514 1.904 RESID 51 (A): HA 5.221 5.221 5.078 0.143 RESID 51 (A): C 171.328 171.328 175.601 -4.273 RESID 51 (A): CA 47.433 47.433 50.461 -3.028 RESID 51 (A): CB 20.312 20.312 21.883 -1.571 RESID 51 (A): H 8.222 8.222 8.511 -0.289 RESID 52 (V): N 117.832 117.832 121.518 -3.686 RESID 52 (V): HA 4.667 4.667 5.162 -0.495 RESID 52 (V): C 172.436 172.436 174.294 -1.858 RESID 52 (V): CA 57.757 57.757 61.365 -3.608 RESID 52 (V): CB 32.103 32.103 36.483 -4.380 RESID 52 (V): H 8.753 8.753 9.074 -0.321 RESID 53 (I): N 128.027 128.027 126.142 1.885 RESID 53 (I): HA 4.842 4.842 4.613 0.229 RESID 53 (I): C 172.110 172.110 174.080 -1.970 RESID 53 (I): CA 56.753 56.753 59.210 -2.457 RESID 53 (I): CB 37.159 37.159 41.305 -4.146 RESID 53 (I): H 9.261 9.261 9.094 0.167 RESID 54 (R): N 127.885 127.885 127.625 0.260 RESID 54 (R): HA 4.753 4.753 4.720 0.033 RESID 54 (R): C 172.285 172.285 174.296 -2.011 RESID 54 (R): CA 52.260 52.260 53.657 -1.397 RESID 54 (R): CB 27.892 27.892 30.601 -2.709 RESID 54 (R): H 8.686 8.686 8.758 -0.072 RESID 55 (I): N 129.907 129.907 124.133 5.774 RESID 55 (I): HA 4.153 4.153 4.458 -0.305 RESID 55 (I): CA 55.595 55.595 57.716 -2.121 RESID 55 (I): CB 37.613 37.613 39.741 -2.128 RESID 55 (I): H 9.292 9.292 8.402 0.890 RESID 56 (P): HA 4.192 4.192 4.429 -0.237 RESID 56 (P): C 174.787 174.787 177.899 -3.112 RESID 56 (P): CA 61.734 61.734 63.804 -2.070 RESID 56 (P): CB 28.913 28.913 31.681 -2.768 RESID 57 (G): N 111.828 111.828 111.166 0.662 RESID 57 (G): C 171.039 171.039 173.660 -2.621 RESID 57 (G): CA 42.817 42.817 44.828 -2.011 RESID 57 (G): H 8.708 8.708 8.730 -0.022 RESID 58 (Q): N 118.457 118.457 119.931 -1.474 RESID 58 (Q): HA 4.900 4.900 4.870 0.030 RESID 58 (Q): CA 50.272 50.272 52.999 -2.727 RESID 58 (Q): CB 27.154 27.154 29.738 -2.584 RESID 58 (Q): H 7.909 7.909 7.591 0.318 RESID 59 (P): HA 4.436 4.436 4.392 0.044 RESID 59 (P): C 174.607 174.607 177.058 -2.451 RESID 59 (P): CA 60.055 60.055 62.768 -2.713 RESID 59 (P): CB 29.177 29.177 32.075 -2.898 RESID 60 (V): N 122.695 122.695 120.640 2.055 RESID 60 (V): HA 3.955 3.955 4.210 -0.255 RESID 60 (V): C 172.403 172.403 175.871 -3.468 RESID 60 (V): CA 60.895 60.895 62.703 -1.808 RESID 60 (V): CB 29.642 29.642 32.689 -3.047 RESID 60 (V): H 8.364 8.364 8.241 0.123 RESID 61 (V): N 126.097 126.097 128.627 -2.530 RESID 61 (V): HA 4.300 4.300 4.376 -0.076 RESID 61 (V): C 170.891 170.891 174.302 -3.411 RESID 61 (V): CA 58.814 58.814 61.528 -2.714 RESID 61 (V): CB 31.198 31.198 34.511 -3.313 RESID 61 (V): H 8.023 8.023 8.067 -0.044 RESID 62 (E): N 126.097 126.097 125.630 0.467 RESID 62 (E): HA 5.159 5.159 5.013 0.146 RESID 62 (E): C 172.252 172.252 175.311 -3.059 RESID 62 (E): CA 51.540 51.540 55.078 -3.538 RESID 62 (E): CB 30.300 30.300 32.758 -2.458 RESID 62 (E): H 8.591 8.591 8.495 0.096 RESID 63 (V): N 120.374 120.374 123.357 -2.983 RESID 63 (V): HA 4.393 4.393 4.150 0.243 RESID 63 (V): C 171.040 171.040 176.346 -5.306 RESID 63 (V): CA 57.833 57.833 61.659 -3.826 RESID 63 (V): CB 32.577 32.577 32.877 -0.300 RESID 63 (V): H 8.732 8.732 8.815 -0.083 RESID 64 (G): N 109.935 109.935 114.293 -4.358 RESID 64 (G): C 171.656 171.656 173.669 -2.013 RESID 64 (G): CA 41.177 41.177 45.755 -4.578 RESID 64 (G): H 8.259 8.259 8.354 -0.096 RESID 65 (T): N 115.478 115.478 116.129 -0.651 RESID 65 (T): HA 4.342 4.342 4.304 0.038 RESID 65 (T): C 170.663 170.663 172.565 -1.902 RESID 65 (T): CA 58.357 58.357 59.938 -1.581 RESID 65 (T): CB 67.923 67.923 71.204 -3.281 RESID 65 (T): H 8.123 8.123 7.700 0.423 RESID 66 (K): N 130.775 130.775 125.802 4.973 RESID 66 (K): HA 2.930 2.930 4.182 -1.252 RESID 66 (K): CA 52.190 52.190 55.053 -2.863 RESID 66 (K): CB 29.690 29.690 32.795 -3.105 RESID 66 (K): H 8.472 8.472 8.197 0.275 RESID 67 (P): HA 4.411 4.411 4.592 -0.181 RESID 67 (P): C 173.211 173.211 177.013 -3.802 RESID 67 (P): CA 59.566 59.566 62.239 -2.673 RESID 67 (P): CB 29.403 29.403 32.385 -2.982 RESID 68 (T): N 111.983 111.983 114.524 -2.541 RESID 68 (T): HA 4.277 4.277 4.235 0.042 RESID 68 (T): C 171.720 171.720 175.594 -3.874 RESID 68 (T): CA 58.193 58.193 63.205 -5.012 RESID 68 (T): CB 67.723 67.723 69.140 -1.417 RESID 68 (T): H 8.091 8.091 8.219 -0.128 RESID 69 (G): N 109.918 109.918 108.733 1.185 RESID 69 (G): C 170.783 170.783 174.567 -3.784 RESID 69 (G): CA 42.056 42.056 44.741 -2.685 RESID 69 (G): H 8.119 8.119 8.080 0.039 RESID 70 (D): N 123.294 123.294 124.271 -0.977 RESID 70 (D): HA 4.549 4.549 4.798 -0.249 RESID 70 (D): C 173.651 173.651 175.101 -1.450 RESID 70 (D): CA 51.861 51.861 54.710 -2.849 RESID 70 (D): CB 37.733 37.733 39.264 -1.530 RESID 70 (D): H 8.444 8.444 8.715 -0.271 RESID 71 (V): N 117.772 117.772 114.688 3.084 RESID 71 (V): HA 4.707 4.707 5.101 -0.394 RESID 71 (V): C 172.992 172.992 174.088 -1.096 RESID 71 (V): CA 57.376 57.376 59.774 -2.398 RESID 71 (V): CB 33.022 33.022 35.812 -2.790 RESID 71 (V): H 8.173 8.173 7.794 0.379 RESID 72 (L): N 123.435 123.435 122.335 1.100 RESID 72 (L): HA 4.636 4.636 4.614 0.022 RESID 72 (L): C 173.189 173.189 176.312 -3.123 RESID 72 (L): CA 51.207 51.207 54.354 -3.147 RESID 72 (L): CB 41.638 41.638 43.046 -1.408 RESID 72 (L): H 8.859 8.859 8.723 0.136 RESID 73 (Q): N 119.520 119.520 121.027 -1.507 RESID 73 (Q): HA 5.345 5.345 5.228 0.117 RESID 73 (Q): C 172.249 172.249 175.475 -3.226 RESID 73 (Q): CA 51.333 51.333 54.506 -3.173 RESID 73 (Q): CB 29.770 29.770 32.094 -2.324 RESID 73 (Q): H 9.196 9.196 8.279 0.917 RESID 74 (G): N 113.513 113.513 111.380 2.133 RESID 74 (G): C 169.072 169.072 171.931 -2.859 RESID 74 (G): CA 41.297 41.297 43.715 -2.418 RESID 74 (G): H 9.373 9.373 9.219 0.154 RESID 75 (R): N 122.479 122.479 123.256 -0.777 RESID 75 (R): HA 5.502 5.502 5.412 0.090 RESID 75 (R): C 172.348 172.348 173.956 -1.608 RESID 75 (R): CA 51.758 51.758 55.675 -3.917 RESID 75 (R): CB 31.818 31.818 34.243 -2.425 RESID 75 (R): H 8.615 8.615 7.843 0.772 RESID 76 (A): N 122.346 122.346 128.358 -6.012 RESID 76 (A): HA 4.536 4.536 4.805 -0.269 RESID 76 (A): C 172.704 172.704 175.031 -2.327 RESID 76 (A): CA 49.027 49.027 51.320 -2.293 RESID 76 (A): CB 20.025 20.025 22.863 -2.838 RESID 76 (A): H 8.590 8.590 9.170 -0.580 RESID 77 (T): N 116.961 116.961 117.040 -0.079 RESID 77 (T): HA 4.988 4.988 5.061 -0.073 RESID 77 (T): C 172.800 172.800 174.972 -2.172 RESID 77 (T): CA 58.344 58.344 60.948 -2.604 RESID 77 (T): CB 67.712 67.712 70.235 -2.523 RESID 77 (T): H 8.491 8.491 8.337 0.154 RESID 78 (G): N 111.103 111.103 112.842 -1.739 RESID 78 (G): C 172.567 172.567 174.638 -2.071 RESID 78 (G): CA 41.309 41.309 43.769 -2.460 RESID 78 (G): H 8.649 8.649 8.651 -0.002 RESID 79 (E): N 123.423 123.423 119.704 3.719 RESID 79 (E): HA 3.996 3.996 4.284 -0.288 RESID 79 (E): C 175.466 175.466 177.394 -1.928 RESID 79 (E): CA 55.459 55.459 58.317 -2.858 RESID 79 (E): CB 26.067 26.067 29.845 -3.778 RESID 79 (E): H 10.375 10.375 8.821 1.554 RESID 80 (E): N 113.846 113.846 117.669 -3.823 RESID 80 (E): HA 4.358 4.358 4.386 -0.028 RESID 80 (E): C 173.293 173.293 176.916 -3.623 RESID 80 (E): CA 51.776 51.776 56.035 -4.259 RESID 80 (E): CB 24.731 24.731 29.534 -4.803 RESID 80 (E): H 7.679 7.679 8.314 -0.635 RESID 81 (G): N 105.493 105.493 108.852 -3.359 RESID 81 (G): C 170.427 170.427 174.171 -3.744 RESID 81 (G): CA 42.612 42.612 45.046 -2.434 RESID 81 (G): H 7.476 7.476 7.673 -0.197 RESID 82 (E): N 122.160 122.160 118.989 3.171 RESID 82 (E): HA 4.954 4.954 4.426 0.528 RESID 82 (E): C 171.004 171.004 175.561 -4.557 RESID 82 (E): CA 51.321 51.321 55.623 -4.302 RESID 82 (E): CB 26.066 26.066 30.873 -4.807 RESID 82 (E): H 9.585 9.585 7.964 1.621 RESID 83 (T): N 114.756 114.756 115.691 -0.935 RESID 83 (T): HA 4.990 4.990 5.178 -0.188 RESID 83 (T): C 170.909 170.909 173.438 -2.529 RESID 83 (T): CA 57.957 57.957 62.096 -4.139 RESID 83 (T): CB 68.271 68.271 71.799 -3.529 RESID 83 (T): H 8.490 8.490 8.611 -0.121 RESID 84 (V): N 122.639 122.639 125.625 -2.986 RESID 84 (V): HA 4.655 4.655 4.813 -0.158 RESID 84 (V): C 170.962 170.962 173.534 -2.572 RESID 84 (V): CA 58.297 58.297 60.825 -2.528 RESID 84 (V): CB 32.224 32.224 35.001 -2.777 RESID 84 (V): H 9.001 9.001 9.035 -0.034 RESID 85 (L): N 129.903 129.903 128.041 1.862 RESID 85 (L): HA 5.392 5.392 5.541 -0.149 RESID 85 (L): C 172.346 172.346 174.447 -2.101 RESID 85 (L): CA 50.797 50.797 52.974 -2.177 RESID 85 (L): CB 42.515 42.515 46.904 -4.389 RESID 85 (L): H 8.610 8.610 9.046 -0.436 RESID 86 (V): N 122.778 122.778 124.025 -1.247 RESID 86 (V): HA 5.041 5.041 4.875 0.166 RESID 86 (V): C 172.570 172.570 174.511 -1.941 RESID 86 (V): CA 57.200 57.200 61.200 -4.000 RESID 86 (V): CB 32.275 32.275 35.234 -2.959 RESID 86 (V): H 9.228 9.228 9.065 0.163 RESID 87 (E): N 120.437 120.437 126.318 -5.881 RESID 87 (E): HA 5.731 5.731 5.538 0.193 RESID 87 (E): C 172.267 172.267 175.196 -2.929 RESID 87 (E): CA 51.349 51.349 54.379 -3.030 RESID 87 (E): CB 31.124 31.124 33.737 -2.613 RESID 87 (E): H 8.851 8.851 9.176 -0.325 RESID 88 (E): N 118.525 118.525 122.078 -3.553 RESID 88 (E): HA 5.001 5.001 4.781 0.220 RESID 88 (E): CA 49.917 49.917 53.095 -3.178 RESID 88 (E): CB 29.947 29.947 32.476 -2.529 RESID 88 (E): H 8.380 8.380 8.583 -0.203 RESID 89 (P): HA 4.529 4.529 4.409 0.120 RESID 89 (P): C 172.774 172.774 176.618 -3.844 RESID 89 (P): CA 60.381 60.381 63.223 -2.842 RESID 89 (P): CB 29.334 29.334 32.140 -2.806 N HA C CA CB H RESID 3 (E): 1.142 -0.078 -2.862 -2.177 -3.325 0.313 RESID 4 (T): -0.166 -0.021 -3.384 -3.328 -2.216 -0.168 RESID 5 (R): -0.940 0.022 -2.451 -2.772 -2.186 -0.025 RESID 6 (T): -3.207 0.100 -3.467 -3.959 -2.147 -0.135 RESID 7 (I): -0.530 0.152 -3.398 -3.518 -2.487 0.092 RESID 8 (S): -1.213 -0.025 -2.828 -2.193 -2.059 -0.232 RESID 9 (S): -0.457 0.149 -1.616 -4.010 -0.134 -0.257 RESID 10 (T): 3.546 -0.293 -2.173 -2.393 -2.279 0.074 RESID 11 (A): -0.548 -0.047 -2.509 -2.541 -2.395 -0.168 RESID 12 (Q): -0.417 -0.277 -3.535 -3.244 -2.283 -0.169 RESID 13 (E): -1.700 0.051 -2.594 -2.857 -3.474 0.111 RESID 14 (R): -0.901 -0.086 -1.914 -1.688 -2.316 -0.283 RESID 15 (V): -1.174 0.025 -3.242 -3.633 -2.633 -0.255 RESID 16 (D): 3.818 -0.170 -1.838 -1.806 -4.445 0.595 RESID 17 (L): 0.885 -0.134 -1.734 -2.371 -2.687 0.685 RESID 18 (E): 0.851 0.195 -2.550 -3.427 -2.742 -0.332 RESID 19 (A): -0.762 -0.335 -3.638 -2.634 -3.862 0.110 RESID 20 (V): -0.529 -0.450 -1.667 -1.843 -1.479 0.053 RESID 21 (R): 0.687 -0.091 -1.948 -1.998 -2.319 0.146 RESID 22 (L): -0.123 -0.126 -2.954 -3.266 -2.427 -0.049 RESID 23 (A): -0.990 -0.241 -4.138 -2.236 -3.952 -0.121 RESID 24 (S): -2.552 -0.069 -1.518 -3.316 -2.991 -0.253 RESID 25 (I): 1.209 -0.161 -1.572 -0.380 -0.521 -0.342 RESID 26 (V): 0.979 -0.140 -2.853 -2.668 -3.544 0.109 RESID 27 (D): 0.614 -0.147 -3.489 -2.156 -2.874 0.323 RESID 28 (S): -3.567 -0.084 -2.327 -2.938 -2.977 -0.532 RESID 29 (R): 1.562 -0.021 -2.254 -3.791 -1.519 -0.170 RESID 30 (L): 1.431 -0.308 -2.198 -2.418 -2.761 0.356 RESID 31 (I): 1.529 -0.062 -2.453 -2.462 -2.359 -0.092 RESID 32 (G): 0.032 ----- -2.518 -3.157 ----- -0.079 RESID 33 (T): -1.913 0.090 -2.082 -2.317 -1.528 0.194 RESID 34 (G): -0.322 ----- -3.332 -2.534 ----- 0.007 RESID 35 (S): -1.828 -0.380 -2.703 -3.155 -4.481 0.043 RESID 36 (V): -3.056 -0.191 -4.018 -1.657 -3.404 0.098 RESID 37 (D): -3.798 -0.106 -3.370 -4.018 -4.144 -1.126 RESID 38 (E): -1.182 -0.227 -2.915 -2.997 -3.801 -0.039 RESID 39 (D): 1.305 -0.235 -1.905 -1.354 -3.577 -0.403 RESID 40 (F): 1.496 -0.213 -1.560 -2.346 -3.200 0.322 RESID 41 (L): -0.979 -0.608 -2.911 -2.294 -3.054 -0.204 RESID 42 (R): -0.361 -0.268 -1.734 -2.075 -2.508 0.392 RESID 43 (E): -2.128 -0.196 -3.250 -3.043 -3.039 -0.714 RESID 44 (Q): -3.114 -0.197 -3.802 -3.581 -3.475 -0.718 RESID 45 (I): 1.365 0.120 -5.195 -5.255 -2.062 -0.264 RESID 46 (R): 7.564 0.207 -2.603 -4.368 -0.661 -0.298 RESID 47 (D): 2.516 -0.212 -2.482 -2.345 -5.049 0.264 RESID 48 (A): -2.667 -0.103 -2.921 -2.522 -3.305 0.524 RESID 49 (R): -1.164 0.291 -4.037 -3.696 -2.156 -0.767 RESID 50 (Y): 4.785 0.323 -3.833 -1.824 -0.487 -0.214 RESID 51 (A): 1.904 0.143 -4.273 -3.028 -1.571 -0.289 RESID 52 (V): -3.686 -0.495 -1.858 -3.608 -4.380 -0.321 RESID 53 (I): 1.885 0.229 -1.970 -2.457 -4.146 0.167 RESID 54 (R): 0.260 0.033 -2.011 -1.397 -2.709 -0.072 RESID 55 (I): 5.774 -0.305 ----- -2.121 -2.128 0.890 RESID 56 (P): ----- -0.237 -3.112 -2.070 -2.768 ----- RESID 57 (G): 0.662 ----- -2.621 -2.011 ----- -0.022 RESID 58 (Q): -1.474 0.030 ----- -2.727 -2.584 0.318 RESID 59 (P): ----- 0.044 -2.451 -2.713 -2.898 ----- RESID 60 (V): 2.055 -0.255 -3.468 -1.808 -3.047 0.123 RESID 61 (V): -2.530 -0.076 -3.411 -2.714 -3.313 -0.044 RESID 62 (E): 0.467 0.146 -3.059 -3.538 -2.458 0.096 RESID 63 (V): -2.983 0.243 -5.306 -3.826 -0.300 -0.083 RESID 64 (G): -4.358 ----- -2.013 -4.578 ----- -0.096 RESID 65 (T): -0.651 0.038 -1.902 -1.581 -3.281 0.423 RESID 66 (K): 4.973 -1.252 ----- -2.863 -3.105 0.275 RESID 67 (P): ----- -0.181 -3.802 -2.673 -2.982 ----- RESID 68 (T): -2.541 0.042 -3.874 -5.012 -1.417 -0.128 RESID 69 (G): 1.185 ----- -3.784 -2.685 ----- 0.039 RESID 70 (D): -0.977 -0.249 -1.450 -2.849 -1.530 -0.271 RESID 71 (V): 3.084 -0.394 -1.096 -2.398 -2.790 0.379 RESID 72 (L): 1.100 0.022 -3.123 -3.147 -1.408 0.136 RESID 73 (Q): -1.507 0.117 -3.226 -3.173 -2.324 0.917 RESID 74 (G): 2.133 ----- -2.859 -2.418 ----- 0.154 RESID 75 (R): -0.777 0.090 -1.608 -3.917 -2.425 0.772 RESID 76 (A): -6.012 -0.269 -2.327 -2.293 -2.838 -0.580 RESID 77 (T): -0.079 -0.073 -2.172 -2.604 -2.523 0.154 RESID 78 (G): -1.739 ----- -2.071 -2.460 ----- -0.002 RESID 79 (E): 3.719 -0.288 -1.928 -2.858 -3.778 1.554 RESID 80 (E): -3.823 -0.028 -3.623 -4.259 -4.803 -0.635 RESID 81 (G): -3.359 ----- -3.744 -2.434 ----- -0.197 RESID 82 (E): 3.171 0.528 -4.557 -4.302 -4.807 1.621 RESID 83 (T): -0.935 -0.188 -2.529 -4.139 -3.529 -0.121 RESID 84 (V): -2.986 -0.158 -2.572 -2.528 -2.777 -0.034 RESID 85 (L): 1.862 -0.149 -2.101 -2.177 -4.389 -0.436 RESID 86 (V): -1.247 0.166 -1.941 -4.000 -2.959 0.163 RESID 87 (E): -5.881 0.193 -2.929 -3.030 -2.613 -0.325 RESID 88 (E): -3.553 0.220 ----- -3.178 -2.529 -0.203 RESID 89 (P): ----- 0.120 -3.844 -2.842 -2.806 ----- DATA CS_STAT_INFO N RMS: 2.505 ppm Count: 84 Average Difference: 0.254 +/- 2.507 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 96 Average Difference: 0.067 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 2.907 ppm Count: 84 Average Difference: 2.771 +/- 0.881 ppm DATA CS_STAT_INFO CA RMS: 2.952 ppm Count: 88 Average Difference: 2.825 +/- 0.860 ppm DATA CS_STAT_INFO CB RMS: 2.948 ppm Count: 80 Average Difference: 2.765 +/- 1.028 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 84 Average Difference: -0.014 +/- 0.435 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.963 115.963 114.877 1.086 RESID 2 (S): HA 4.408 4.408 4.672 -0.264 RESID 2 (S): C 171.788 171.788 174.673 -2.885 RESID 2 (S): CA 55.870 55.870 58.075 -2.205 RESID 2 (S): CB 61.022 61.022 63.406 -2.384 RESID 2 (S): H 8.661 8.661 8.749 -0.088 RESID 3 (E): N 122.941 122.941 121.120 1.821 RESID 3 (E): HA 4.320 4.320 4.529 -0.209 RESID 3 (E): C 173.817 173.817 175.137 -1.320 RESID 3 (E): CA 53.954 53.954 55.442 -1.488 RESID 3 (E): CB 26.837 26.837 30.937 -4.100 RESID 3 (E): H 8.706 8.706 7.987 0.719 RESID 4 (T): N 116.182 116.182 116.434 -0.252 RESID 4 (T): HA 4.233 4.233 4.574 -0.341 RESID 4 (T): C 171.719 171.719 174.547 -2.828 RESID 4 (T): CA 59.414 59.414 62.042 -2.628 RESID 4 (T): CB 67.009 67.009 69.859 -2.850 RESID 4 (T): H 8.165 8.165 8.394 -0.229 RESID 5 (R): N 124.184 124.184 124.001 0.183 RESID 5 (R): HA 4.360 4.360 4.174 0.186 RESID 5 (R): C 173.520 173.520 177.131 -3.611 RESID 5 (R): CA 53.343 53.343 57.915 -4.572 RESID 5 (R): CB 28.165 28.165 30.322 -2.157 RESID 5 (R): H 8.354 8.354 8.738 -0.384 RESID 6 (T): N 116.652 116.652 112.082 4.570 RESID 6 (T): HA 4.263 4.263 4.418 -0.155 RESID 6 (T): C 171.784 171.784 173.062 -1.278 RESID 6 (T): CA 59.218 59.218 60.071 -0.853 RESID 6 (T): CB 67.213 67.213 70.071 -2.858 RESID 6 (T): H 8.224 8.224 7.540 0.684 RESID 7 (I): N 123.882 123.882 121.051 2.831 RESID 7 (I): HA 4.138 4.138 4.355 -0.217 RESID 7 (I): C 173.572 173.572 176.073 -2.501 RESID 7 (I): CA 58.482 58.482 60.985 -2.503 RESID 7 (I): CB 36.069 36.069 39.971 -3.902 RESID 7 (I): H 8.247 8.247 8.431 -0.184 RESID 8 (S): N 120.287 120.287 121.181 -0.894 RESID 8 (S): HA 4.445 4.445 4.549 -0.104 RESID 8 (S): C 171.926 171.926 175.034 -3.108 RESID 8 (S): CA 55.522 55.522 57.958 -2.436 RESID 8 (S): CB 61.073 61.073 63.116 -2.043 RESID 8 (S): H 8.402 8.402 8.704 -0.302 RESID 9 (S): N 118.425 118.425 117.585 0.840 RESID 9 (S): HA 4.525 4.525 4.472 0.053 RESID 9 (S): C 172.663 172.663 174.539 -1.876 RESID 9 (S): CA 55.897 55.897 58.718 -2.821 RESID 9 (S): CB 61.375 61.375 62.240 -0.865 RESID 9 (S): H 8.362 8.362 8.498 -0.136 RESID 10 (T): N 115.676 115.676 113.539 2.137 RESID 10 (T): HA 4.232 4.232 4.406 -0.174 RESID 10 (T): C 173.070 173.070 175.691 -2.621 RESID 10 (T): CA 60.318 60.318 63.145 -2.827 RESID 10 (T): CB 67.205 67.205 69.163 -1.958 RESID 10 (T): H 8.274 8.274 8.268 0.006 RESID 11 (A): N 124.726 124.726 125.931 -1.205 RESID 11 (A): HA 3.987 3.987 4.092 -0.105 RESID 11 (A): C 176.825 176.825 179.405 -2.580 RESID 11 (A): CA 52.541 52.541 55.148 -2.607 RESID 11 (A): CB 15.889 15.889 18.078 -2.189 RESID 11 (A): H 8.347 8.347 8.292 0.055 RESID 12 (Q): N 117.915 117.915 117.509 0.406 RESID 12 (Q): HA 3.789 3.789 4.109 -0.320 RESID 12 (Q): C 174.697 174.697 177.532 -2.835 RESID 12 (Q): CA 55.004 55.004 57.857 -2.853 RESID 12 (Q): CB 26.225 26.225 28.619 -2.394 RESID 12 (Q): H 8.194 8.194 8.213 -0.019 RESID 13 (E): N 118.510 118.510 119.039 -0.529 RESID 13 (E): HA 4.103 4.103 4.152 -0.049 RESID 13 (E): C 176.192 176.192 179.256 -3.064 RESID 13 (E): CA 56.315 56.315 58.691 -2.376 RESID 13 (E): CB 26.033 26.033 29.775 -3.742 RESID 13 (E): H 7.917 7.917 7.863 0.054 RESID 14 (R): N 118.193 118.193 119.997 -1.804 RESID 14 (R): HA 3.968 3.968 4.067 -0.099 RESID 14 (R): C 176.764 176.764 178.568 -1.804 RESID 14 (R): CA 57.283 57.283 59.125 -1.842 RESID 14 (R): CB 27.237 27.237 29.681 -2.444 RESID 14 (R): H 7.907 7.907 8.237 -0.330 RESID 15 (V): N 117.991 117.991 114.243 3.748 RESID 15 (V): HA 3.903 3.903 3.833 0.070 RESID 15 (V): C 174.922 174.922 177.114 -2.192 RESID 15 (V): CA 62.831 62.831 64.919 -2.088 RESID 15 (V): CB 28.723 28.723 31.357 -2.634 RESID 15 (V): H 7.658 7.658 7.412 0.246 RESID 16 (D): N 124.314 124.314 120.308 4.006 RESID 16 (D): HA 4.316 4.316 4.452 -0.136 RESID 16 (D): C 176.462 176.462 178.117 -1.655 RESID 16 (D): CA 55.326 55.326 57.560 -2.234 RESID 16 (D): CB 36.669 36.669 41.279 -4.610 RESID 16 (D): H 8.291 8.291 7.999 0.292 RESID 17 (L): N 120.212 120.212 119.412 0.800 RESID 17 (L): HA 4.054 4.054 4.066 -0.012 RESID 17 (L): C 177.171 177.171 178.874 -1.703 RESID 17 (L): CA 54.980 54.980 57.610 -2.630 RESID 17 (L): CB 38.845 38.845 41.808 -2.963 RESID 17 (L): H 8.172 8.172 7.515 0.657 RESID 18 (E): N 120.587 120.587 118.592 1.995 RESID 18 (E): HA 4.193 4.193 3.965 0.228 RESID 18 (E): C 175.997 175.997 178.675 -2.678 RESID 18 (E): CA 56.102 56.102 59.414 -3.312 RESID 18 (E): CB 26.072 26.072 28.803 -2.731 RESID 18 (E): H 7.876 7.876 7.947 -0.071 RESID 19 (A): N 121.800 121.800 122.822 -1.022 RESID 19 (A): HA 3.791 3.791 4.085 -0.294 RESID 19 (A): C 175.708 175.708 179.718 -4.010 RESID 19 (A): CA 52.852 52.852 54.959 -2.107 RESID 19 (A): CB 14.154 14.154 18.414 -4.260 RESID 19 (A): H 7.792 7.792 7.556 0.236 RESID 20 (V): N 118.680 118.680 119.569 -0.889 RESID 20 (V): HA 3.300 3.300 3.692 -0.392 RESID 20 (V): C 176.276 176.276 177.923 -1.647 RESID 20 (V): CA 63.807 63.807 66.969 -3.162 RESID 20 (V): CB 29.551 29.551 31.438 -1.887 RESID 20 (V): H 7.712 7.712 8.093 -0.381 RESID 21 (R): N 121.935 121.935 120.826 1.109 RESID 21 (R): HA 3.995 3.995 4.096 -0.101 RESID 21 (R): C 176.828 176.828 178.653 -1.825 RESID 21 (R): CA 56.660 56.660 58.364 -1.704 RESID 21 (R): CB 27.290 27.290 29.536 -2.246 RESID 21 (R): H 8.444 8.444 8.258 0.186 RESID 22 (L): N 119.327 119.327 119.585 -0.258 RESID 22 (L): HA 3.995 3.995 4.114 -0.119 RESID 22 (L): C 175.664 175.664 178.607 -2.943 RESID 22 (L): CA 54.868 54.868 58.192 -3.324 RESID 22 (L): CB 39.135 39.135 41.551 -2.416 RESID 22 (L): H 8.248 8.248 8.446 -0.198 RESID 23 (A): N 121.202 121.202 122.136 -0.934 RESID 23 (A): HA 3.735 3.735 3.964 -0.229 RESID 23 (A): C 175.492 175.492 179.620 -4.128 RESID 23 (A): CA 53.069 53.069 55.328 -2.259 RESID 23 (A): CB 14.067 14.067 18.017 -3.950 RESID 23 (A): H 8.392 8.392 8.515 -0.123 RESID 24 (S): N 112.377 112.377 115.166 -2.789 RESID 24 (S): HA 4.214 4.214 4.297 -0.083 RESID 24 (S): C 174.773 174.773 176.609 -1.836 RESID 24 (S): CA 59.258 59.258 62.529 -3.271 RESID 24 (S): CB 60.149 60.149 63.034 -2.885 RESID 24 (S): H 7.690 7.690 8.029 -0.339 RESID 25 (I): N 123.886 123.886 122.682 1.204 RESID 25 (I): HA 3.842 3.842 3.999 -0.157 RESID 25 (I): C 176.487 176.487 178.114 -1.627 RESID 25 (I): CA 61.993 61.993 62.369 -0.376 RESID 25 (I): CB 35.932 35.932 36.458 -0.526 RESID 25 (I): H 7.837 7.837 8.208 -0.371 RESID 26 (V): N 122.538 122.538 121.447 1.091 RESID 26 (V): HA 3.388 3.388 3.551 -0.163 RESID 26 (V): C 174.624 174.624 177.510 -2.886 RESID 26 (V): CA 64.915 64.915 67.510 -2.595 RESID 26 (V): CB 27.895 27.895 31.476 -3.581 RESID 26 (V): H 8.804 8.804 8.686 0.118 RESID 27 (D): N 120.433 120.433 120.105 0.328 RESID 27 (D): HA 4.164 4.164 4.319 -0.155 RESID 27 (D): C 174.966 174.966 178.465 -3.499 RESID 27 (D): CA 55.329 55.329 57.417 -2.088 RESID 27 (D): CB 37.854 37.854 40.690 -2.836 RESID 27 (D): H 8.719 8.719 8.484 0.235 RESID 28 (S): N 112.397 112.397 115.795 -3.398 RESID 28 (S): HA 4.073 4.073 4.168 -0.095 RESID 28 (S): C 174.405 174.405 176.769 -2.364 RESID 28 (S): CA 59.115 59.115 62.012 -2.897 RESID 28 (S): CB 60.125 60.125 63.109 -2.984 RESID 28 (S): H 7.599 7.599 8.140 -0.541 RESID 29 (R): N 123.945 123.945 122.293 1.652 RESID 29 (R): HA 4.027 4.027 3.993 0.034 RESID 29 (R): C 175.902 175.902 178.122 -2.220 RESID 29 (R): CA 54.274 54.274 57.893 -3.619 RESID 29 (R): CB 27.740 27.740 29.065 -1.325 RESID 29 (R): H 7.769 7.769 7.827 -0.058 RESID 30 (L): N 121.580 121.580 120.383 1.197 RESID 30 (L): HA 3.749 3.749 4.050 -0.301 RESID 30 (L): C 177.474 177.474 179.676 -2.202 RESID 30 (L): CA 55.313 55.313 57.789 -2.476 RESID 30 (L): CB 39.029 39.029 41.790 -2.761 RESID 30 (L): H 8.665 8.665 8.300 0.365 RESID 31 (I): N 119.330 119.330 117.538 1.792 RESID 31 (I): HA 3.691 3.691 3.748 -0.057 RESID 31 (I): C 175.341 175.341 177.785 -2.444 RESID 31 (I): CA 61.512 61.512 64.053 -2.541 RESID 31 (I): CB 35.567 35.567 37.893 -2.326 RESID 31 (I): H 8.226 8.226 8.366 -0.140 RESID 32 (G): N 106.092 106.092 106.013 0.079 RESID 32 (G): C 172.413 172.413 175.206 -2.793 RESID 32 (G): CA 43.497 43.497 46.773 -3.276 RESID 32 (G): H 7.767 7.767 7.803 -0.036 RESID 33 (T): N 110.966 110.966 112.908 -1.942 RESID 33 (T): HA 4.455 4.455 4.376 0.079 RESID 33 (T): C 172.714 172.714 174.920 -2.206 RESID 33 (T): CA 60.032 60.032 62.852 -2.820 RESID 33 (T): CB 68.287 68.287 70.096 -1.808 RESID 33 (T): H 8.102 8.102 7.873 0.229 RESID 34 (G): N 110.320 110.320 111.055 -0.735 RESID 34 (G): C 170.505 170.505 173.599 -3.094 RESID 34 (G): CA 42.583 42.583 45.100 -2.517 RESID 34 (G): H 8.072 8.072 8.038 0.034 RESID 35 (S): N 112.944 112.944 115.450 -2.506 RESID 35 (S): HA 4.385 4.385 4.865 -0.480 RESID 35 (S): C 169.537 169.537 172.474 -2.937 RESID 35 (S): CA 54.794 54.794 57.848 -3.054 RESID 35 (S): CB 62.029 62.029 66.465 -4.436 RESID 35 (S): H 7.719 7.719 7.657 0.062 RESID 36 (V): N 118.566 118.566 122.763 -4.197 RESID 36 (V): HA 4.033 4.033 4.141 -0.108 RESID 36 (V): C 169.876 169.876 173.786 -3.910 RESID 36 (V): CA 58.565 58.565 60.058 -1.493 RESID 36 (V): CB 30.952 30.952 34.080 -3.128 RESID 36 (V): H 8.490 8.490 8.084 0.406 RESID 37 (D): N 121.640 121.640 125.337 -3.697 RESID 37 (D): HA 4.802 4.802 4.896 -0.094 RESID 37 (D): C 172.806 172.806 176.210 -3.404 RESID 37 (D): CA 49.043 49.043 52.978 -3.935 RESID 37 (D): CB 40.206 40.206 44.480 -4.274 RESID 37 (D): H 7.195 7.195 8.265 -1.070 RESID 38 (E): N 120.018 120.018 121.091 -1.073 RESID 38 (E): HA 3.657 3.657 3.919 -0.262 RESID 38 (E): C 174.753 174.753 176.931 -2.178 RESID 38 (E): CA 57.492 57.492 60.824 -3.332 RESID 38 (E): CB 26.079 26.079 29.738 -3.659 RESID 38 (E): H 8.908 8.908 8.993 -0.085 RESID 39 (D): N 118.668 118.668 115.944 2.724 RESID 39 (D): HA 4.246 4.246 4.449 -0.203 RESID 39 (D): C 175.393 175.393 177.964 -2.571 RESID 39 (D): CA 54.864 54.864 56.112 -1.248 RESID 39 (D): CB 36.970 36.970 39.914 -2.944 RESID 39 (D): H 8.242 8.242 8.760 -0.518 RESID 40 (F): N 119.851 119.851 120.695 -0.844 RESID 40 (F): HA 4.204 4.204 4.377 -0.173 RESID 40 (F): C 174.929 174.929 176.250 -1.321 RESID 40 (F): CA 58.171 58.171 60.326 -2.155 RESID 40 (F): CB 36.833 36.833 40.083 -3.250 RESID 40 (F): H 8.037 8.037 7.774 0.263 RESID 41 (L): N 117.882 117.882 118.423 -0.541 RESID 41 (L): HA 3.522 3.522 4.211 -0.689 RESID 41 (L): C 175.938 175.938 178.838 -2.900 RESID 41 (L): CA 54.860 54.860 56.946 -2.086 RESID 41 (L): CB 39.231 39.231 42.495 -3.264 RESID 41 (L): H 7.816 7.816 7.938 -0.122 RESID 42 (R): N 118.360 118.360 118.692 -0.332 RESID 42 (R): HA 3.740 3.740 4.040 -0.300 RESID 42 (R): C 175.435 175.435 177.058 -1.623 RESID 42 (R): CA 56.971 56.971 58.945 -1.974 RESID 42 (R): CB 27.264 27.264 29.855 -2.591 RESID 42 (R): H 8.540 8.540 8.128 0.412 RESID 43 (E): N 114.947 114.947 117.154 -2.207 RESID 43 (E): HA 4.050 4.050 4.271 -0.221 RESID 43 (E): C 174.518 174.518 177.406 -2.888 RESID 43 (E): CA 54.571 54.571 57.719 -3.148 RESID 43 (E): CB 26.041 26.041 29.251 -3.210 RESID 43 (E): H 7.223 7.223 8.136 -0.913 RESID 44 (Q): N 114.109 114.109 117.244 -3.135 RESID 44 (Q): HA 4.106 4.106 4.326 -0.220 RESID 44 (Q): C 173.777 173.777 177.577 -3.800 RESID 44 (Q): CA 52.181 52.181 55.588 -3.407 RESID 44 (Q): CB 25.870 25.870 29.381 -3.511 RESID 44 (Q): H 7.372 7.372 8.064 -0.692 RESID 45 (I): N 117.470 117.470 116.124 1.346 RESID 45 (I): HA 3.948 3.948 3.854 0.094 RESID 45 (I): C 172.305 172.305 177.411 -5.106 RESID 45 (I): CA 58.505 58.505 63.801 -5.296 RESID 45 (I): CB 35.700 35.700 37.961 -2.261 RESID 45 (I): H 7.235 7.235 7.447 -0.212 RESID 46 (R): N 122.996 122.996 114.793 8.203 RESID 46 (R): HA 4.190 4.190 4.045 0.145 RESID 46 (R): C 172.992 172.992 175.609 -2.617 RESID 46 (R): CA 53.761 53.761 58.114 -4.354 RESID 46 (R): CB 27.952 27.952 28.009 -0.057 RESID 46 (R): H 8.336 8.336 8.623 -0.287 RESID 47 (D): N 118.676 118.676 116.511 2.165 RESID 47 (D): HA 4.448 4.448 4.647 -0.199 RESID 47 (D): C 172.520 172.520 175.085 -2.565 RESID 47 (D): CA 51.890 51.890 54.322 -2.433 RESID 47 (D): CB 37.657 37.657 42.647 -4.989 RESID 47 (D): H 8.313 8.313 8.089 0.224 RESID 48 (A): N 120.922 120.922 122.997 -2.075 RESID 48 (A): HA 4.369 4.369 4.531 -0.162 RESID 48 (A): C 174.295 174.295 177.167 -2.872 RESID 48 (A): CA 49.637 49.637 51.537 -1.900 RESID 48 (A): CB 16.214 16.214 19.783 -3.569 RESID 48 (A): H 7.824 7.824 7.289 0.535 RESID 49 (R): N 118.644 118.644 119.562 -0.918 RESID 49 (R): HA 4.342 4.342 4.144 0.198 RESID 49 (R): C 172.504 172.504 176.183 -3.679 RESID 49 (R): CA 53.909 53.909 57.679 -3.770 RESID 49 (R): CB 28.343 28.343 30.899 -2.556 RESID 49 (R): H 7.911 7.911 8.413 -0.502 RESID 50 (Y): N 119.470 119.470 115.496 3.974 RESID 50 (Y): HA 5.291 5.291 5.063 0.228 RESID 50 (Y): C 170.470 170.470 174.405 -3.935 RESID 50 (Y): CA 53.268 53.268 55.005 -1.737 RESID 50 (Y): CB 39.513 39.513 40.339 -0.826 RESID 50 (Y): H 7.639 7.639 7.972 -0.333 RESID 51 (A): N 127.418 127.418 125.654 1.764 RESID 51 (A): HA 5.221 5.221 4.898 0.323 RESID 51 (A): C 171.328 171.328 175.403 -4.075 RESID 51 (A): CA 47.433 47.433 50.637 -3.204 RESID 51 (A): CB 20.312 20.312 21.415 -1.103 RESID 51 (A): H 8.222 8.222 8.718 -0.496 RESID 52 (V): N 117.832 117.832 121.900 -4.068 RESID 52 (V): HA 4.667 4.667 5.146 -0.479 RESID 52 (V): C 172.436 172.436 174.348 -1.912 RESID 52 (V): CA 57.757 57.757 61.314 -3.557 RESID 52 (V): CB 32.103 32.103 36.435 -4.332 RESID 52 (V): H 8.753 8.753 9.067 -0.314 RESID 53 (I): N 128.027 128.027 125.892 2.135 RESID 53 (I): HA 4.842 4.842 4.620 0.222 RESID 53 (I): C 172.110 172.110 174.210 -2.100 RESID 53 (I): CA 56.753 56.753 59.361 -2.608 RESID 53 (I): CB 37.159 37.159 41.192 -4.033 RESID 53 (I): H 9.261 9.261 9.013 0.248 RESID 54 (R): N 127.885 127.885 126.903 0.982 RESID 54 (R): HA 4.753 4.753 4.707 0.046 RESID 54 (R): C 172.285 172.285 174.501 -2.216 RESID 54 (R): CA 52.260 52.260 53.851 -1.591 RESID 54 (R): CB 27.892 27.892 30.746 -2.854 RESID 54 (R): H 8.686 8.686 8.925 -0.239 RESID 55 (I): N 129.907 129.907 124.374 5.533 RESID 55 (I): HA 4.153 4.153 4.432 -0.279 RESID 55 (I): CA 55.595 55.595 58.107 -2.512 RESID 55 (I): CB 37.613 37.613 39.549 -1.936 RESID 55 (I): H 9.292 9.292 8.494 0.798 RESID 56 (P): HA 4.192 4.192 4.417 -0.225 RESID 56 (P): C 174.787 174.787 177.879 -3.092 RESID 56 (P): CA 61.734 61.734 63.745 -2.011 RESID 56 (P): CB 28.913 28.913 31.577 -2.664 RESID 57 (G): N 111.828 111.828 111.613 0.215 RESID 57 (G): C 171.039 171.039 173.644 -2.605 RESID 57 (G): CA 42.817 42.817 44.826 -2.009 RESID 57 (G): H 8.708 8.708 8.741 -0.033 RESID 58 (Q): N 118.457 118.457 119.711 -1.254 RESID 58 (Q): HA 4.900 4.900 4.850 0.050 RESID 58 (Q): CA 50.272 50.272 52.983 -2.711 RESID 58 (Q): CB 27.154 27.154 29.712 -2.558 RESID 58 (Q): H 7.909 7.909 7.578 0.331 RESID 59 (P): HA 4.436 4.436 4.413 0.023 RESID 59 (P): C 174.607 174.607 176.455 -1.848 RESID 59 (P): CA 60.055 60.055 62.850 -2.796 RESID 59 (P): CB 29.177 29.177 32.238 -3.061 RESID 60 (V): N 122.695 122.695 121.182 1.513 RESID 60 (V): HA 3.955 3.955 4.082 -0.127 RESID 60 (V): C 172.403 172.403 175.776 -3.373 RESID 60 (V): CA 60.895 60.895 62.701 -1.806 RESID 60 (V): CB 29.642 29.642 32.644 -3.002 RESID 60 (V): H 8.364 8.364 8.230 0.134 RESID 61 (V): N 126.097 126.097 129.838 -3.741 RESID 61 (V): HA 4.300 4.300 4.354 -0.054 RESID 61 (V): C 170.891 170.891 174.505 -3.614 RESID 61 (V): CA 58.814 58.814 61.550 -2.736 RESID 61 (V): CB 31.198 31.198 33.913 -2.715 RESID 61 (V): H 8.023 8.023 8.140 -0.117 RESID 62 (E): N 126.097 126.097 126.063 0.034 RESID 62 (E): HA 5.159 5.159 4.983 0.176 RESID 62 (E): C 172.252 172.252 175.348 -3.096 RESID 62 (E): CA 51.540 51.540 55.134 -3.594 RESID 62 (E): CB 30.300 30.300 32.332 -2.032 RESID 62 (E): H 8.591 8.591 8.520 0.071 RESID 63 (V): N 120.374 120.374 123.912 -3.538 RESID 63 (V): HA 4.393 4.393 4.281 0.112 RESID 63 (V): C 171.040 171.040 176.502 -5.462 RESID 63 (V): CA 57.833 57.833 62.109 -4.276 RESID 63 (V): CB 32.577 32.577 32.806 -0.229 RESID 63 (V): H 8.732 8.732 9.003 -0.271 RESID 64 (G): N 109.935 109.935 112.942 -3.007 RESID 64 (G): C 171.656 171.656 173.962 -2.306 RESID 64 (G): CA 41.177 41.177 45.996 -4.819 RESID 64 (G): H 8.259 8.259 8.636 -0.377 RESID 65 (T): N 115.478 115.478 116.220 -0.742 RESID 65 (T): HA 4.342 4.342 4.365 -0.023 RESID 65 (T): C 170.663 170.663 172.738 -2.075 RESID 65 (T): CA 58.357 58.357 60.412 -2.055 RESID 65 (T): CB 67.923 67.923 71.911 -3.988 RESID 65 (T): H 8.123 8.123 7.632 0.491 RESID 66 (K): N 130.775 130.775 124.307 6.468 RESID 66 (K): HA 2.930 2.930 4.211 -1.281 RESID 66 (K): CA 52.190 52.190 54.611 -2.421 RESID 66 (K): CB 29.690 29.690 32.782 -3.092 RESID 66 (K): H 8.472 8.472 8.147 0.325 RESID 67 (P): HA 4.411 4.411 4.613 -0.202 RESID 67 (P): C 173.211 173.211 177.111 -3.900 RESID 67 (P): CA 59.566 59.566 62.355 -2.789 RESID 67 (P): CB 29.403 29.403 32.475 -3.072 RESID 68 (T): N 111.983 111.983 114.566 -2.583 RESID 68 (T): HA 4.277 4.277 4.238 0.039 RESID 68 (T): C 171.720 171.720 175.471 -3.751 RESID 68 (T): CA 58.193 58.193 62.969 -4.776 RESID 68 (T): CB 67.723 67.723 69.125 -1.402 RESID 68 (T): H 8.091 8.091 8.303 -0.212 RESID 69 (G): N 109.918 109.918 109.053 0.865 RESID 69 (G): C 170.783 170.783 174.485 -3.702 RESID 69 (G): CA 42.056 42.056 44.724 -2.668 RESID 69 (G): H 8.119 8.119 8.049 0.070 RESID 70 (D): N 123.294 123.294 124.713 -1.419 RESID 70 (D): HA 4.549 4.549 4.836 -0.287 RESID 70 (D): C 173.651 173.651 175.155 -1.504 RESID 70 (D): CA 51.861 51.861 54.601 -2.740 RESID 70 (D): CB 37.733 37.733 39.437 -1.704 RESID 70 (D): H 8.444 8.444 8.666 -0.222 RESID 71 (V): N 117.772 117.772 114.171 3.601 RESID 71 (V): HA 4.707 4.707 5.057 -0.350 RESID 71 (V): C 172.992 172.992 174.397 -1.405 RESID 71 (V): CA 57.376 57.376 58.967 -1.591 RESID 71 (V): CB 33.022 33.022 35.336 -2.314 RESID 71 (V): H 8.173 8.173 7.812 0.361 RESID 72 (L): N 123.435 123.435 122.314 1.121 RESID 72 (L): HA 4.636 4.636 4.534 0.102 RESID 72 (L): C 173.189 173.189 175.969 -2.780 RESID 72 (L): CA 51.207 51.207 54.195 -2.988 RESID 72 (L): CB 41.638 41.638 43.085 -1.447 RESID 72 (L): H 8.859 8.859 8.890 -0.031 RESID 73 (Q): N 119.520 119.520 121.036 -1.516 RESID 73 (Q): HA 5.345 5.345 5.214 0.131 RESID 73 (Q): C 172.249 172.249 175.697 -3.448 RESID 73 (Q): CA 51.333 51.333 54.488 -3.155 RESID 73 (Q): CB 29.770 29.770 31.450 -1.680 RESID 73 (Q): H 9.196 9.196 8.252 0.944 RESID 74 (G): N 113.513 113.513 111.847 1.666 RESID 74 (G): C 169.072 169.072 171.987 -2.915 RESID 74 (G): CA 41.297 41.297 43.951 -2.654 RESID 74 (G): H 9.373 9.373 9.120 0.253 RESID 75 (R): N 122.479 122.479 123.876 -1.397 RESID 75 (R): HA 5.502 5.502 5.312 0.190 RESID 75 (R): C 172.348 172.348 174.000 -1.652 RESID 75 (R): CA 51.758 51.758 55.758 -4.000 RESID 75 (R): CB 31.818 31.818 34.129 -2.311 RESID 75 (R): H 8.615 8.615 8.036 0.580 RESID 76 (A): N 122.346 122.346 128.648 -6.302 RESID 76 (A): HA 4.536 4.536 4.826 -0.290 RESID 76 (A): C 172.704 172.704 175.001 -2.297 RESID 76 (A): CA 49.027 49.027 51.240 -2.213 RESID 76 (A): CB 20.025 20.025 22.889 -2.864 RESID 76 (A): H 8.590 8.590 9.090 -0.500 RESID 77 (T): N 116.961 116.961 116.412 0.549 RESID 77 (T): HA 4.988 4.988 5.092 -0.104 RESID 77 (T): C 172.800 172.800 174.764 -1.964 RESID 77 (T): CA 58.344 58.344 60.842 -2.498 RESID 77 (T): CB 67.712 67.712 70.608 -2.896 RESID 77 (T): H 8.491 8.491 8.303 0.188 RESID 78 (G): N 111.103 111.103 112.378 -1.275 RESID 78 (G): C 172.567 172.567 174.928 -2.361 RESID 78 (G): CA 41.309 41.309 43.809 -2.499 RESID 78 (G): H 8.649 8.649 8.660 -0.011 RESID 79 (E): N 123.423 123.423 119.124 4.299 RESID 79 (E): HA 3.996 3.996 4.349 -0.353 RESID 79 (E): C 175.466 175.466 177.488 -2.022 RESID 79 (E): CA 55.459 55.459 57.923 -2.464 RESID 79 (E): CB 26.067 26.067 29.672 -3.605 RESID 79 (E): H 10.375 10.375 8.745 1.630 RESID 80 (E): N 113.846 113.846 117.479 -3.633 RESID 80 (E): HA 4.358 4.358 4.416 -0.058 RESID 80 (E): C 173.293 173.293 177.009 -3.716 RESID 80 (E): CA 51.776 51.776 55.974 -4.198 RESID 80 (E): CB 24.731 24.731 29.446 -4.715 RESID 80 (E): H 7.679 7.679 8.439 -0.760 RESID 81 (G): N 105.493 105.493 108.916 -3.423 RESID 81 (G): C 170.427 170.427 174.191 -3.764 RESID 81 (G): CA 42.612 42.612 45.068 -2.456 RESID 81 (G): H 7.476 7.476 7.659 -0.183 RESID 82 (E): N 122.160 122.160 118.821 3.339 RESID 82 (E): HA 4.954 4.954 4.418 0.536 RESID 82 (E): C 171.004 171.004 175.631 -4.627 RESID 82 (E): CA 51.321 51.321 55.755 -4.434 RESID 82 (E): CB 26.066 26.066 30.822 -4.756 RESID 82 (E): H 9.585 9.585 8.016 1.569 RESID 83 (T): N 114.756 114.756 115.645 -0.889 RESID 83 (T): HA 4.990 4.990 5.093 -0.103 RESID 83 (T): C 170.909 170.909 173.214 -2.305 RESID 83 (T): CA 57.957 57.957 62.235 -4.278 RESID 83 (T): CB 68.271 68.271 71.797 -3.526 RESID 83 (T): H 8.490 8.490 8.454 0.036 RESID 84 (V): N 122.639 122.639 125.800 -3.161 RESID 84 (V): HA 4.655 4.655 4.826 -0.171 RESID 84 (V): C 170.962 170.962 173.749 -2.787 RESID 84 (V): CA 58.297 58.297 61.242 -2.945 RESID 84 (V): CB 32.224 32.224 34.833 -2.609 RESID 84 (V): H 9.001 9.001 9.065 -0.064 RESID 85 (L): N 129.903 129.903 128.169 1.734 RESID 85 (L): HA 5.392 5.392 5.541 -0.149 RESID 85 (L): C 172.346 172.346 174.511 -2.165 RESID 85 (L): CA 50.797 50.797 53.181 -2.384 RESID 85 (L): CB 42.515 42.515 47.008 -4.493 RESID 85 (L): H 8.610 8.610 9.109 -0.499 RESID 86 (V): N 122.778 122.778 123.926 -1.148 RESID 86 (V): HA 5.041 5.041 4.901 0.140 RESID 86 (V): C 172.570 172.570 174.484 -1.914 RESID 86 (V): CA 57.200 57.200 61.249 -4.049 RESID 86 (V): CB 32.275 32.275 35.405 -3.130 RESID 86 (V): H 9.228 9.228 9.076 0.152 RESID 87 (E): N 120.437 120.437 126.554 -6.117 RESID 87 (E): HA 5.731 5.731 5.697 0.034 RESID 87 (E): C 172.267 172.267 175.090 -2.823 RESID 87 (E): CA 51.349 51.349 54.334 -2.985 RESID 87 (E): CB 31.124 31.124 33.759 -2.635 RESID 87 (E): H 8.851 8.851 9.286 -0.435 RESID 88 (E): N 118.525 118.525 120.255 -1.730 RESID 88 (E): HA 5.001 5.001 4.677 0.324 RESID 88 (E): CA 49.917 49.917 52.935 -3.018 RESID 88 (E): CB 29.947 29.947 31.162 -1.215 RESID 88 (E): H 8.380 8.380 8.445 -0.065 RESID 89 (P): HA 4.529 4.529 4.475 0.054 RESID 89 (P): C 172.774 172.774 176.765 -3.991 RESID 89 (P): CA 60.381 60.381 63.153 -2.772 RESID 89 (P): CB 29.334 29.334 32.174 -2.840 N HA C CA CB H RESID 3 (E): 1.821 -0.209 -1.320 -1.488 -4.100 0.719 RESID 4 (T): -0.252 -0.341 -2.828 -2.628 -2.850 -0.229 RESID 5 (R): 0.183 0.186 -3.611 -4.572 -2.157 -0.384 RESID 6 (T): 4.570 -0.155 -1.278 -0.853 -2.858 0.684 RESID 7 (I): 2.831 -0.217 -2.501 -2.503 -3.902 -0.184 RESID 8 (S): -0.894 -0.104 -3.108 -2.436 -2.043 -0.302 RESID 9 (S): 0.840 0.053 -1.876 -2.821 -0.865 -0.136 RESID 10 (T): 2.137 -0.174 -2.621 -2.827 -1.958 0.006 RESID 11 (A): -1.205 -0.105 -2.580 -2.607 -2.189 0.055 RESID 12 (Q): 0.406 -0.320 -2.835 -2.853 -2.394 -0.019 RESID 13 (E): -0.529 -0.049 -3.064 -2.376 -3.742 0.054 RESID 14 (R): -1.804 -0.099 -1.804 -1.842 -2.444 -0.330 RESID 15 (V): 3.748 0.070 -2.192 -2.088 -2.634 0.246 RESID 16 (D): 4.006 -0.136 -1.655 -2.234 -4.610 0.292 RESID 17 (L): 0.800 -0.012 -1.703 -2.630 -2.963 0.657 RESID 18 (E): 1.995 0.228 -2.678 -3.312 -2.731 -0.071 RESID 19 (A): -1.022 -0.294 -4.010 -2.107 -4.260 0.236 RESID 20 (V): -0.889 -0.392 -1.647 -3.162 -1.887 -0.381 RESID 21 (R): 1.109 -0.101 -1.825 -1.704 -2.246 0.186 RESID 22 (L): -0.258 -0.119 -2.943 -3.324 -2.416 -0.198 RESID 23 (A): -0.934 -0.229 -4.128 -2.259 -3.950 -0.123 RESID 24 (S): -2.789 -0.083 -1.836 -3.271 -2.885 -0.339 RESID 25 (I): 1.204 -0.157 -1.627 -0.376 -0.526 -0.371 RESID 26 (V): 1.091 -0.163 -2.886 -2.595 -3.581 0.118 RESID 27 (D): 0.328 -0.155 -3.499 -2.088 -2.836 0.235 RESID 28 (S): -3.398 -0.095 -2.364 -2.897 -2.984 -0.541 RESID 29 (R): 1.652 0.034 -2.220 -3.619 -1.325 -0.058 RESID 30 (L): 1.197 -0.301 -2.202 -2.476 -2.761 0.365 RESID 31 (I): 1.792 -0.057 -2.444 -2.541 -2.326 -0.140 RESID 32 (G): 0.079 ----- -2.793 -3.276 ----- -0.036 RESID 33 (T): -1.942 0.079 -2.206 -2.820 -1.808 0.229 RESID 34 (G): -0.735 ----- -3.094 -2.517 ----- 0.034 RESID 35 (S): -2.506 -0.480 -2.937 -3.054 -4.436 0.062 RESID 36 (V): -4.197 -0.108 -3.910 -1.493 -3.128 0.406 RESID 37 (D): -3.697 -0.094 -3.404 -3.935 -4.274 -1.070 RESID 38 (E): -1.073 -0.262 -2.178 -3.332 -3.659 -0.085 RESID 39 (D): 2.724 -0.203 -2.571 -1.248 -2.944 -0.518 RESID 40 (F): -0.844 -0.173 -1.321 -2.155 -3.250 0.263 RESID 41 (L): -0.541 -0.689 -2.900 -2.086 -3.264 -0.122 RESID 42 (R): -0.332 -0.300 -1.623 -1.974 -2.591 0.412 RESID 43 (E): -2.207 -0.221 -2.888 -3.148 -3.210 -0.913 RESID 44 (Q): -3.135 -0.220 -3.800 -3.407 -3.511 -0.692 RESID 45 (I): 1.346 0.094 -5.106 -5.296 -2.261 -0.212 RESID 46 (R): 8.203 0.145 -2.617 -4.354 -0.057 -0.287 RESID 47 (D): 2.165 -0.199 -2.565 -2.433 -4.989 0.224 RESID 48 (A): -2.075 -0.162 -2.872 -1.900 -3.569 0.535 RESID 49 (R): -0.918 0.198 -3.679 -3.770 -2.556 -0.502 RESID 50 (Y): 3.974 0.228 -3.935 -1.737 -0.826 -0.333 RESID 51 (A): 1.764 0.323 -4.075 -3.204 -1.103 -0.496 RESID 52 (V): -4.068 -0.479 -1.912 -3.557 -4.332 -0.314 RESID 53 (I): 2.135 0.222 -2.100 -2.608 -4.033 0.248 RESID 54 (R): 0.982 0.046 -2.216 -1.591 -2.854 -0.239 RESID 55 (I): 5.533 -0.279 ----- -2.512 -1.936 0.798 RESID 56 (P): ----- -0.225 -3.092 -2.011 -2.664 ----- RESID 57 (G): 0.215 ----- -2.605 -2.009 ----- -0.033 RESID 58 (Q): -1.254 0.050 ----- -2.711 -2.558 0.331 RESID 59 (P): ----- 0.023 -1.848 -2.796 -3.061 ----- RESID 60 (V): 1.513 -0.127 -3.373 -1.806 -3.002 0.134 RESID 61 (V): -3.741 -0.054 -3.614 -2.736 -2.715 -0.117 RESID 62 (E): 0.034 0.176 -3.096 -3.594 -2.032 0.071 RESID 63 (V): -3.538 0.112 -5.462 -4.276 -0.229 -0.271 RESID 64 (G): -3.007 ----- -2.306 -4.819 ----- -0.377 RESID 65 (T): -0.742 -0.023 -2.075 -2.055 -3.988 0.491 RESID 66 (K): 6.468 -1.281 ----- -2.421 -3.092 0.325 RESID 67 (P): ----- -0.202 -3.900 -2.789 -3.072 ----- RESID 68 (T): -2.583 0.039 -3.751 -4.776 -1.402 -0.212 RESID 69 (G): 0.865 ----- -3.702 -2.668 ----- 0.070 RESID 70 (D): -1.419 -0.287 -1.504 -2.740 -1.704 -0.222 RESID 71 (V): 3.601 -0.350 -1.405 -1.591 -2.314 0.361 RESID 72 (L): 1.121 0.102 -2.780 -2.988 -1.447 -0.031 RESID 73 (Q): -1.516 0.131 -3.448 -3.155 -1.680 0.944 RESID 74 (G): 1.666 ----- -2.915 -2.654 ----- 0.253 RESID 75 (R): -1.397 0.190 -1.652 -4.000 -2.311 0.580 RESID 76 (A): -6.302 -0.290 -2.297 -2.213 -2.864 -0.500 RESID 77 (T): 0.549 -0.104 -1.964 -2.498 -2.896 0.188 RESID 78 (G): -1.275 ----- -2.361 -2.499 ----- -0.011 RESID 79 (E): 4.299 -0.353 -2.022 -2.464 -3.605 1.630 RESID 80 (E): -3.633 -0.058 -3.716 -4.198 -4.715 -0.760 RESID 81 (G): -3.423 ----- -3.764 -2.456 ----- -0.183 RESID 82 (E): 3.339 0.536 -4.627 -4.434 -4.756 1.569 RESID 83 (T): -0.889 -0.103 -2.305 -4.278 -3.526 0.036 RESID 84 (V): -3.161 -0.171 -2.787 -2.945 -2.609 -0.064 RESID 85 (L): 1.734 -0.149 -2.165 -2.384 -4.493 -0.499 RESID 86 (V): -1.148 0.140 -1.914 -4.049 -3.130 0.152 RESID 87 (E): -6.117 0.034 -2.823 -2.985 -2.635 -0.435 RESID 88 (E): -1.730 0.324 ----- -3.018 -1.215 -0.065 RESID 89 (P): ----- 0.054 -3.991 -2.772 -2.840 ----- DATA CS_STAT_INFO N RMS: 2.659 ppm Count: 84 Average Difference: 0.024 +/- 2.675 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 96 Average Difference: 0.075 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 2.878 ppm Count: 84 Average Difference: 2.740 +/- 0.885 ppm DATA CS_STAT_INFO CA RMS: 2.911 ppm Count: 88 Average Difference: 2.771 +/- 0.895 ppm DATA CS_STAT_INFO CB RMS: 2.968 ppm Count: 80 Average Difference: 2.774 +/- 1.060 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 84 Average Difference: -0.008 +/- 0.452 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.963 115.963 115.177 0.786 RESID 2 (S): HA 4.408 4.408 4.668 -0.260 RESID 2 (S): C 171.788 171.788 173.088 -1.300 RESID 2 (S): CA 55.870 55.870 57.950 -2.080 RESID 2 (S): CB 61.022 61.022 64.290 -3.268 RESID 2 (S): H 8.661 8.661 8.354 0.307 RESID 3 (E): N 122.941 122.941 122.498 0.443 RESID 3 (E): HA 4.320 4.320 4.644 -0.324 RESID 3 (E): C 173.817 173.817 175.955 -2.138 RESID 3 (E): CA 53.954 53.954 55.911 -1.957 RESID 3 (E): CB 26.837 26.837 31.833 -4.996 RESID 3 (E): H 8.706 8.706 8.470 0.236 RESID 4 (T): N 116.182 116.182 119.062 -2.880 RESID 4 (T): HA 4.233 4.233 4.200 0.033 RESID 4 (T): C 171.719 171.719 174.974 -3.255 RESID 4 (T): CA 59.414 59.414 62.475 -3.061 RESID 4 (T): CB 67.009 67.009 69.481 -2.472 RESID 4 (T): H 8.165 8.165 8.262 -0.097 RESID 5 (R): N 124.184 124.184 123.901 0.283 RESID 5 (R): HA 4.360 4.360 4.340 0.020 RESID 5 (R): C 173.520 173.520 176.464 -2.944 RESID 5 (R): CA 53.343 53.343 55.834 -2.491 RESID 5 (R): CB 28.165 28.165 30.610 -2.445 RESID 5 (R): H 8.354 8.354 8.308 0.046 RESID 6 (T): N 116.652 116.652 115.391 1.261 RESID 6 (T): HA 4.263 4.263 4.296 -0.033 RESID 6 (T): C 171.784 171.784 173.522 -1.738 RESID 6 (T): CA 59.218 59.218 62.632 -3.414 RESID 6 (T): CB 67.213 67.213 69.319 -2.106 RESID 6 (T): H 8.224 8.224 8.265 -0.041 RESID 7 (I): N 123.882 123.882 122.200 1.682 RESID 7 (I): HA 4.138 4.138 4.335 -0.197 RESID 7 (I): C 173.572 173.572 176.194 -2.622 RESID 7 (I): CA 58.482 58.482 60.851 -2.369 RESID 7 (I): CB 36.069 36.069 40.626 -4.557 RESID 7 (I): H 8.247 8.247 8.217 0.030 RESID 8 (S): N 120.287 120.287 121.223 -0.936 RESID 8 (S): HA 4.445 4.445 4.653 -0.208 RESID 8 (S): C 171.926 171.926 174.712 -2.786 RESID 8 (S): CA 55.522 55.522 57.525 -2.003 RESID 8 (S): CB 61.073 61.073 62.758 -1.685 RESID 8 (S): H 8.402 8.402 8.773 -0.371 RESID 9 (S): N 118.425 118.425 118.296 0.129 RESID 9 (S): HA 4.525 4.525 4.284 0.241 RESID 9 (S): C 172.663 172.663 174.563 -1.900 RESID 9 (S): CA 55.897 55.897 59.529 -3.632 RESID 9 (S): CB 61.375 61.375 62.327 -0.952 RESID 9 (S): H 8.362 8.362 8.190 0.172 RESID 10 (T): N 115.676 115.676 113.270 2.406 RESID 10 (T): HA 4.232 4.232 4.441 -0.209 RESID 10 (T): C 173.070 173.070 175.581 -2.511 RESID 10 (T): CA 60.318 60.318 63.035 -2.717 RESID 10 (T): CB 67.205 67.205 69.126 -1.921 RESID 10 (T): H 8.274 8.274 8.088 0.186 RESID 11 (A): N 124.726 124.726 124.761 -0.035 RESID 11 (A): HA 3.987 3.987 4.144 -0.157 RESID 11 (A): C 176.825 176.825 179.409 -2.584 RESID 11 (A): CA 52.541 52.541 55.126 -2.585 RESID 11 (A): CB 15.889 15.889 18.296 -2.407 RESID 11 (A): H 8.347 8.347 8.218 0.129 RESID 12 (Q): N 117.915 117.915 117.576 0.339 RESID 12 (Q): HA 3.789 3.789 4.129 -0.340 RESID 12 (Q): C 174.697 174.697 177.581 -2.884 RESID 12 (Q): CA 55.004 55.004 57.861 -2.857 RESID 12 (Q): CB 26.225 26.225 28.653 -2.428 RESID 12 (Q): H 8.194 8.194 8.339 -0.145 RESID 13 (E): N 118.510 118.510 119.230 -0.720 RESID 13 (E): HA 4.103 4.103 4.113 -0.010 RESID 13 (E): C 176.192 176.192 179.259 -3.067 RESID 13 (E): CA 56.315 56.315 58.871 -2.556 RESID 13 (E): CB 26.033 26.033 29.743 -3.710 RESID 13 (E): H 7.917 7.917 7.695 0.222 RESID 14 (R): N 118.193 118.193 119.231 -1.038 RESID 14 (R): HA 3.968 3.968 4.034 -0.066 RESID 14 (R): C 176.764 176.764 178.464 -1.700 RESID 14 (R): CA 57.283 57.283 59.116 -1.833 RESID 14 (R): CB 27.237 27.237 29.696 -2.459 RESID 14 (R): H 7.907 7.907 8.278 -0.371 RESID 15 (V): N 117.991 117.991 115.810 2.181 RESID 15 (V): HA 3.903 3.903 4.054 -0.151 RESID 15 (V): C 174.922 174.922 177.482 -2.560 RESID 15 (V): CA 62.831 62.831 64.889 -2.058 RESID 15 (V): CB 28.723 28.723 31.235 -2.512 RESID 15 (V): H 7.658 7.658 7.499 0.159 RESID 16 (D): N 124.314 124.314 120.461 3.853 RESID 16 (D): HA 4.316 4.316 4.407 -0.091 RESID 16 (D): C 176.462 176.462 177.869 -1.407 RESID 16 (D): CA 55.326 55.326 57.370 -2.044 RESID 16 (D): CB 36.669 36.669 41.352 -4.683 RESID 16 (D): H 8.291 8.291 8.164 0.127 RESID 17 (L): N 120.212 120.212 119.609 0.603 RESID 17 (L): HA 4.054 4.054 4.138 -0.084 RESID 17 (L): C 177.171 177.171 179.101 -1.930 RESID 17 (L): CA 54.980 54.980 57.634 -2.654 RESID 17 (L): CB 38.845 38.845 41.202 -2.357 RESID 17 (L): H 8.172 8.172 7.597 0.575 RESID 18 (E): N 120.587 120.587 119.091 1.496 RESID 18 (E): HA 4.193 4.193 3.946 0.247 RESID 18 (E): C 175.997 175.997 178.701 -2.704 RESID 18 (E): CA 56.102 56.102 59.551 -3.449 RESID 18 (E): CB 26.072 26.072 28.756 -2.684 RESID 18 (E): H 7.876 7.876 7.830 0.046 RESID 19 (A): N 121.800 121.800 122.581 -0.781 RESID 19 (A): HA 3.791 3.791 4.103 -0.312 RESID 19 (A): C 175.708 175.708 179.725 -4.017 RESID 19 (A): CA 52.852 52.852 54.816 -1.964 RESID 19 (A): CB 14.154 14.154 18.532 -4.378 RESID 19 (A): H 7.792 7.792 7.365 0.427 RESID 20 (V): N 118.680 118.680 119.977 -1.297 RESID 20 (V): HA 3.300 3.300 3.620 -0.320 RESID 20 (V): C 176.276 176.276 177.767 -1.491 RESID 20 (V): CA 63.807 63.807 67.234 -3.427 RESID 20 (V): CB 29.551 29.551 31.295 -1.744 RESID 20 (V): H 7.712 7.712 8.230 -0.518 RESID 21 (R): N 121.935 121.935 120.108 1.827 RESID 21 (R): HA 3.995 3.995 4.050 -0.055 RESID 21 (R): C 176.828 176.828 178.662 -1.834 RESID 21 (R): CA 56.660 56.660 59.324 -2.663 RESID 21 (R): CB 27.290 27.290 30.039 -2.749 RESID 21 (R): H 8.444 8.444 8.287 0.157 RESID 22 (L): N 119.327 119.327 120.047 -0.720 RESID 22 (L): HA 3.995 3.995 4.061 -0.066 RESID 22 (L): C 175.664 175.664 178.452 -2.788 RESID 22 (L): CA 54.868 54.868 58.005 -3.137 RESID 22 (L): CB 39.135 39.135 41.497 -2.362 RESID 22 (L): H 8.248 8.248 8.168 0.080 RESID 23 (A): N 121.202 121.202 121.758 -0.556 RESID 23 (A): HA 3.735 3.735 3.951 -0.216 RESID 23 (A): C 175.492 175.492 179.644 -4.152 RESID 23 (A): CA 53.069 53.069 55.340 -2.271 RESID 23 (A): CB 14.067 14.067 17.967 -3.900 RESID 23 (A): H 8.392 8.392 8.453 -0.061 RESID 24 (S): N 112.377 112.377 114.551 -2.174 RESID 24 (S): HA 4.214 4.214 4.262 -0.048 RESID 24 (S): C 174.773 174.773 176.261 -1.488 RESID 24 (S): CA 59.258 59.258 62.660 -3.402 RESID 24 (S): CB 60.149 60.149 63.165 -3.016 RESID 24 (S): H 7.690 7.690 7.656 0.034 RESID 25 (I): N 123.886 123.886 123.009 0.877 RESID 25 (I): HA 3.842 3.842 4.002 -0.160 RESID 25 (I): C 176.487 176.487 178.035 -1.548 RESID 25 (I): CA 61.993 61.993 62.867 -0.874 RESID 25 (I): CB 35.932 35.932 36.410 -0.478 RESID 25 (I): H 7.837 7.837 8.078 -0.241 RESID 26 (V): N 122.538 122.538 121.082 1.456 RESID 26 (V): HA 3.388 3.388 3.717 -0.329 RESID 26 (V): C 174.624 174.624 177.992 -3.368 RESID 26 (V): CA 64.915 64.915 67.310 -2.395 RESID 26 (V): CB 27.895 27.895 30.880 -2.985 RESID 26 (V): H 8.804 8.804 8.739 0.065 RESID 27 (D): N 120.433 120.433 120.768 -0.335 RESID 27 (D): HA 4.164 4.164 4.323 -0.159 RESID 27 (D): C 174.966 174.966 178.451 -3.485 RESID 27 (D): CA 55.329 55.329 57.549 -2.220 RESID 27 (D): CB 37.854 37.854 40.703 -2.849 RESID 27 (D): H 8.719 8.719 8.596 0.123 RESID 28 (S): N 112.397 112.397 114.992 -2.595 RESID 28 (S): HA 4.073 4.073 4.204 -0.131 RESID 28 (S): C 174.405 174.405 176.567 -2.162 RESID 28 (S): CA 59.115 59.115 61.822 -2.707 RESID 28 (S): CB 60.125 60.125 63.111 -2.986 RESID 28 (S): H 7.599 7.599 8.235 -0.636 RESID 29 (R): N 123.945 123.945 122.325 1.620 RESID 29 (R): HA 4.027 4.027 3.949 0.078 RESID 29 (R): C 175.902 175.902 177.960 -2.058 RESID 29 (R): CA 54.274 54.274 57.677 -3.403 RESID 29 (R): CB 27.740 27.740 28.931 -1.191 RESID 29 (R): H 7.769 7.769 7.620 0.149 RESID 30 (L): N 121.580 121.580 120.857 0.723 RESID 30 (L): HA 3.749 3.749 3.983 -0.234 RESID 30 (L): C 177.474 177.474 179.588 -2.114 RESID 30 (L): CA 55.313 55.313 57.903 -2.590 RESID 30 (L): CB 39.029 39.029 41.837 -2.808 RESID 30 (L): H 8.665 8.665 8.314 0.351 RESID 31 (I): N 119.330 119.330 117.054 2.276 RESID 31 (I): HA 3.691 3.691 3.772 -0.081 RESID 31 (I): C 175.341 175.341 177.796 -2.455 RESID 31 (I): CA 61.512 61.512 64.036 -2.524 RESID 31 (I): CB 35.567 35.567 37.901 -2.334 RESID 31 (I): H 8.226 8.226 8.383 -0.157 RESID 32 (G): N 106.092 106.092 105.945 0.147 RESID 32 (G): C 172.413 172.413 175.167 -2.754 RESID 32 (G): CA 43.497 43.497 46.741 -3.244 RESID 32 (G): H 7.767 7.767 7.725 0.042 RESID 33 (T): N 110.966 110.966 112.830 -1.864 RESID 33 (T): HA 4.455 4.455 4.355 0.100 RESID 33 (T): C 172.714 172.714 174.800 -2.086 RESID 33 (T): CA 60.032 60.032 62.904 -2.872 RESID 33 (T): CB 68.287 68.287 70.056 -1.769 RESID 33 (T): H 8.102 8.102 7.818 0.284 RESID 34 (G): N 110.320 110.320 111.859 -1.539 RESID 34 (G): C 170.505 170.505 173.301 -2.796 RESID 34 (G): CA 42.583 42.583 45.117 -2.534 RESID 34 (G): H 8.072 8.072 8.234 -0.162 RESID 35 (S): N 112.944 112.944 113.466 -0.522 RESID 35 (S): HA 4.385 4.385 4.811 -0.426 RESID 35 (S): C 169.537 169.537 172.949 -3.412 RESID 35 (S): CA 54.794 54.794 57.346 -2.553 RESID 35 (S): CB 62.029 62.029 65.740 -3.711 RESID 35 (S): H 7.719 7.719 7.467 0.252 RESID 36 (V): N 118.566 118.566 122.881 -4.315 RESID 36 (V): HA 4.033 4.033 4.113 -0.080 RESID 36 (V): C 169.876 169.876 175.023 -5.147 RESID 36 (V): CA 58.565 58.565 61.947 -3.381 RESID 36 (V): CB 30.952 30.952 32.836 -1.884 RESID 36 (V): H 8.490 8.490 8.301 0.189 RESID 37 (D): N 121.640 121.640 126.272 -4.632 RESID 37 (D): HA 4.802 4.802 4.940 -0.138 RESID 37 (D): C 172.806 172.806 176.802 -3.996 RESID 37 (D): CA 49.043 49.043 52.526 -3.483 RESID 37 (D): CB 40.206 40.206 43.563 -3.357 RESID 37 (D): H 7.195 7.195 8.159 -0.964 RESID 38 (E): N 120.018 120.018 121.181 -1.163 RESID 38 (E): HA 3.657 3.657 3.905 -0.248 RESID 38 (E): C 174.753 174.753 177.865 -3.112 RESID 38 (E): CA 57.492 57.492 60.384 -2.892 RESID 38 (E): CB 26.079 26.079 29.745 -3.666 RESID 38 (E): H 8.908 8.908 8.820 0.088 RESID 39 (D): N 118.668 118.668 117.686 0.982 RESID 39 (D): HA 4.246 4.246 4.460 -0.214 RESID 39 (D): C 175.393 175.393 177.798 -2.405 RESID 39 (D): CA 54.864 54.864 56.419 -1.555 RESID 39 (D): CB 36.970 36.970 40.502 -3.532 RESID 39 (D): H 8.242 8.242 8.618 -0.376 RESID 40 (F): N 119.851 119.851 119.148 0.703 RESID 40 (F): HA 4.204 4.204 4.441 -0.237 RESID 40 (F): C 174.929 174.929 175.990 -1.061 RESID 40 (F): CA 58.171 58.171 60.519 -2.348 RESID 40 (F): CB 36.833 36.833 39.881 -3.048 RESID 40 (F): H 8.037 8.037 7.831 0.206 RESID 41 (L): N 117.882 117.882 117.758 0.124 RESID 41 (L): HA 3.522 3.522 4.089 -0.567 RESID 41 (L): C 175.938 175.938 178.828 -2.890 RESID 41 (L): CA 54.860 54.860 56.422 -1.562 RESID 41 (L): CB 39.231 39.231 42.526 -3.295 RESID 41 (L): H 7.816 7.816 7.613 0.203 RESID 42 (R): N 118.360 118.360 119.234 -0.874 RESID 42 (R): HA 3.740 3.740 3.978 -0.238 RESID 42 (R): C 175.435 175.435 176.879 -1.444 RESID 42 (R): CA 56.971 56.971 59.017 -2.046 RESID 42 (R): CB 27.264 27.264 29.962 -2.699 RESID 42 (R): H 8.540 8.540 8.005 0.535 RESID 43 (E): N 114.947 114.947 116.031 -1.084 RESID 43 (E): HA 4.050 4.050 4.294 -0.244 RESID 43 (E): C 174.518 174.518 176.844 -2.326 RESID 43 (E): CA 54.571 54.571 56.883 -2.312 RESID 43 (E): CB 26.041 26.041 28.944 -2.903 RESID 43 (E): H 7.223 7.223 8.201 -0.978 RESID 44 (Q): N 114.109 114.109 116.960 -2.851 RESID 44 (Q): HA 4.106 4.106 4.454 -0.348 RESID 44 (Q): C 173.777 173.777 177.661 -3.884 RESID 44 (Q): CA 52.181 52.181 55.437 -3.256 RESID 44 (Q): CB 25.870 25.870 29.513 -3.643 RESID 44 (Q): H 7.372 7.372 8.275 -0.903 RESID 45 (I): N 117.470 117.470 118.865 -1.395 RESID 45 (I): HA 3.948 3.948 3.580 0.368 RESID 45 (I): C 172.305 172.305 176.744 -4.439 RESID 45 (I): CA 58.505 58.505 65.601 -7.096 RESID 45 (I): CB 35.700 35.700 37.599 -1.899 RESID 45 (I): H 7.235 7.235 7.349 -0.114 RESID 46 (R): N 122.996 122.996 115.109 7.887 RESID 46 (R): HA 4.190 4.190 3.953 0.237 RESID 46 (R): C 172.992 172.992 175.509 -2.517 RESID 46 (R): CA 53.761 53.761 58.172 -4.411 RESID 46 (R): CB 27.952 27.952 27.783 0.169 RESID 46 (R): H 8.336 8.336 8.869 -0.533 RESID 47 (D): N 118.676 118.676 117.104 1.572 RESID 47 (D): HA 4.448 4.448 4.661 -0.213 RESID 47 (D): C 172.520 172.520 174.741 -2.221 RESID 47 (D): CA 51.890 51.890 54.553 -2.663 RESID 47 (D): CB 37.657 37.657 42.715 -5.058 RESID 47 (D): H 8.313 8.313 8.117 0.196 RESID 48 (A): N 120.922 120.922 121.737 -0.815 RESID 48 (A): HA 4.369 4.369 4.485 -0.116 RESID 48 (A): C 174.295 174.295 176.831 -2.536 RESID 48 (A): CA 49.637 49.637 51.292 -1.655 RESID 48 (A): CB 16.214 16.214 20.280 -4.066 RESID 48 (A): H 7.824 7.824 7.340 0.484 RESID 49 (R): N 118.644 118.644 119.798 -1.154 RESID 49 (R): HA 4.342 4.342 4.019 0.323 RESID 49 (R): C 172.504 172.504 176.366 -3.862 RESID 49 (R): CA 53.909 53.909 57.605 -3.696 RESID 49 (R): CB 28.343 28.343 30.502 -2.159 RESID 49 (R): H 7.911 7.911 8.650 -0.739 RESID 50 (Y): N 119.470 119.470 114.585 4.885 RESID 50 (Y): HA 5.291 5.291 5.043 0.248 RESID 50 (Y): C 170.470 170.470 174.295 -3.825 RESID 50 (Y): CA 53.268 53.268 55.050 -1.782 RESID 50 (Y): CB 39.513 39.513 40.134 -0.621 RESID 50 (Y): H 7.639 7.639 7.989 -0.350 RESID 51 (A): N 127.418 127.418 125.949 1.469 RESID 51 (A): HA 5.221 5.221 4.918 0.303 RESID 51 (A): C 171.328 171.328 175.408 -4.080 RESID 51 (A): CA 47.433 47.433 50.353 -2.920 RESID 51 (A): CB 20.312 20.312 21.410 -1.098 RESID 51 (A): H 8.222 8.222 8.843 -0.621 RESID 52 (V): N 117.832 117.832 121.047 -3.215 RESID 52 (V): HA 4.667 4.667 5.109 -0.442 RESID 52 (V): C 172.436 172.436 174.463 -2.027 RESID 52 (V): CA 57.757 57.757 60.746 -2.989 RESID 52 (V): CB 32.103 32.103 36.125 -4.022 RESID 52 (V): H 8.753 8.753 9.011 -0.258 RESID 53 (I): N 128.027 128.027 125.873 2.154 RESID 53 (I): HA 4.842 4.842 4.552 0.290 RESID 53 (I): C 172.110 172.110 174.217 -2.107 RESID 53 (I): CA 56.753 56.753 59.640 -2.887 RESID 53 (I): CB 37.159 37.159 40.031 -2.872 RESID 53 (I): H 9.261 9.261 8.953 0.308 RESID 54 (R): N 127.885 127.885 127.714 0.171 RESID 54 (R): HA 4.753 4.753 4.593 0.160 RESID 54 (R): C 172.285 172.285 174.316 -2.031 RESID 54 (R): CA 52.260 52.260 53.924 -1.664 RESID 54 (R): CB 27.892 27.892 30.616 -2.724 RESID 54 (R): H 8.686 8.686 8.200 0.486 RESID 55 (I): N 129.907 129.907 123.260 6.647 RESID 55 (I): HA 4.153 4.153 4.165 -0.012 RESID 55 (I): CA 55.595 55.595 59.888 -4.293 RESID 55 (I): CB 37.613 37.613 38.029 -0.416 RESID 55 (I): H 9.292 9.292 8.169 1.123 RESID 56 (P): HA 4.192 4.192 4.288 -0.096 RESID 56 (P): C 174.787 174.787 177.635 -2.848 RESID 56 (P): CA 61.734 61.734 64.073 -2.339 RESID 56 (P): CB 28.913 28.913 31.846 -2.933 RESID 57 (G): N 111.828 111.828 111.450 0.378 RESID 57 (G): C 171.039 171.039 173.575 -2.536 RESID 57 (G): CA 42.817 42.817 44.948 -2.131 RESID 57 (G): H 8.708 8.708 8.894 -0.186 RESID 58 (Q): N 118.457 118.457 119.872 -1.415 RESID 58 (Q): HA 4.900 4.900 4.777 0.123 RESID 58 (Q): CA 50.272 50.272 53.125 -2.853 RESID 58 (Q): CB 27.154 27.154 29.797 -2.643 RESID 58 (Q): H 7.909 7.909 7.539 0.370 RESID 59 (P): HA 4.436 4.436 4.416 0.020 RESID 59 (P): C 174.607 174.607 176.322 -1.715 RESID 59 (P): CA 60.055 60.055 62.639 -2.584 RESID 59 (P): CB 29.177 29.177 32.091 -2.914 RESID 60 (V): N 122.695 122.695 123.251 -0.556 RESID 60 (V): HA 3.955 3.955 4.179 -0.224 RESID 60 (V): C 172.403 172.403 175.139 -2.736 RESID 60 (V): CA 60.895 60.895 62.563 -1.668 RESID 60 (V): CB 29.642 29.642 32.632 -2.990 RESID 60 (V): H 8.364 8.364 8.221 0.143 RESID 61 (V): N 126.097 126.097 127.585 -1.488 RESID 61 (V): HA 4.300 4.300 4.477 -0.177 RESID 61 (V): C 170.891 170.891 173.769 -2.878 RESID 61 (V): CA 58.814 58.814 60.710 -1.896 RESID 61 (V): CB 31.198 31.198 35.634 -4.436 RESID 61 (V): H 8.023 8.023 8.431 -0.408 RESID 62 (E): N 126.097 126.097 126.798 -0.701 RESID 62 (E): HA 5.159 5.159 5.005 0.154 RESID 62 (E): C 172.252 172.252 175.333 -3.081 RESID 62 (E): CA 51.540 51.540 55.210 -3.670 RESID 62 (E): CB 30.300 30.300 32.517 -2.217 RESID 62 (E): H 8.591 8.591 8.479 0.112 RESID 63 (V): N 120.374 120.374 123.382 -3.008 RESID 63 (V): HA 4.393 4.393 4.441 -0.048 RESID 63 (V): C 171.040 171.040 176.629 -5.589 RESID 63 (V): CA 57.833 57.833 61.674 -3.841 RESID 63 (V): CB 32.577 32.577 32.587 -0.010 RESID 63 (V): H 8.732 8.732 8.947 -0.215 RESID 64 (G): N 109.935 109.935 114.051 -4.116 RESID 64 (G): C 171.656 171.656 174.081 -2.425 RESID 64 (G): CA 41.177 41.177 46.021 -4.844 RESID 64 (G): H 8.259 8.259 8.344 -0.085 RESID 65 (T): N 115.478 115.478 115.393 0.085 RESID 65 (T): HA 4.342 4.342 4.286 0.056 RESID 65 (T): C 170.663 170.663 172.238 -1.575 RESID 65 (T): CA 58.357 58.357 59.995 -1.637 RESID 65 (T): CB 67.923 67.923 71.504 -3.582 RESID 65 (T): H 8.123 8.123 7.612 0.511 RESID 66 (K): N 130.775 130.775 124.227 6.548 RESID 66 (K): HA 2.930 2.930 4.252 -1.322 RESID 66 (K): CA 52.190 52.190 54.585 -2.395 RESID 66 (K): CB 29.690 29.690 32.883 -3.193 RESID 66 (K): H 8.472 8.472 8.152 0.320 RESID 67 (P): HA 4.411 4.411 4.595 -0.184 RESID 67 (P): C 173.211 173.211 177.051 -3.840 RESID 67 (P): CA 59.566 59.566 62.265 -2.699 RESID 67 (P): CB 29.403 29.403 32.384 -2.981 RESID 68 (T): N 111.983 111.983 114.421 -2.438 RESID 68 (T): HA 4.277 4.277 4.237 0.040 RESID 68 (T): C 171.720 171.720 175.566 -3.846 RESID 68 (T): CA 58.193 58.193 63.267 -5.074 RESID 68 (T): CB 67.723 67.723 69.158 -1.435 RESID 68 (T): H 8.091 8.091 8.226 -0.135 RESID 69 (G): N 109.918 109.918 108.719 1.199 RESID 69 (G): C 170.783 170.783 174.497 -3.714 RESID 69 (G): CA 42.056 42.056 44.733 -2.677 RESID 69 (G): H 8.119 8.119 8.065 0.054 RESID 70 (D): N 123.294 123.294 124.731 -1.437 RESID 70 (D): HA 4.549 4.549 4.843 -0.294 RESID 70 (D): C 173.651 173.651 175.089 -1.438 RESID 70 (D): CA 51.861 51.861 54.622 -2.761 RESID 70 (D): CB 37.733 37.733 39.479 -1.746 RESID 70 (D): H 8.444 8.444 8.692 -0.248 RESID 71 (V): N 117.772 117.772 114.362 3.410 RESID 71 (V): HA 4.707 4.707 5.091 -0.384 RESID 71 (V): C 172.992 172.992 174.247 -1.255 RESID 71 (V): CA 57.376 57.376 58.989 -1.613 RESID 71 (V): CB 33.022 33.022 35.357 -2.335 RESID 71 (V): H 8.173 8.173 7.769 0.404 RESID 72 (L): N 123.435 123.435 122.839 0.596 RESID 72 (L): HA 4.636 4.636 4.605 0.031 RESID 72 (L): C 173.189 173.189 176.010 -2.821 RESID 72 (L): CA 51.207 51.207 54.209 -3.002 RESID 72 (L): CB 41.638 41.638 43.069 -1.431 RESID 72 (L): H 8.859 8.859 8.907 -0.048 RESID 73 (Q): N 119.520 119.520 122.136 -2.616 RESID 73 (Q): HA 5.345 5.345 5.235 0.110 RESID 73 (Q): C 172.249 172.249 175.874 -3.625 RESID 73 (Q): CA 51.333 51.333 54.255 -2.922 RESID 73 (Q): CB 29.770 29.770 31.402 -1.632 RESID 73 (Q): H 9.196 9.196 8.309 0.887 RESID 74 (G): N 113.513 113.513 111.464 2.049 RESID 74 (G): C 169.072 169.072 172.436 -3.364 RESID 74 (G): CA 41.297 41.297 44.196 -2.899 RESID 74 (G): H 9.373 9.373 9.072 0.301 RESID 75 (R): N 122.479 122.479 120.543 1.936 RESID 75 (R): HA 5.502 5.502 5.421 0.081 RESID 75 (R): C 172.348 172.348 174.403 -2.055 RESID 75 (R): CA 51.758 51.758 55.276 -3.518 RESID 75 (R): CB 31.818 31.818 35.534 -3.716 RESID 75 (R): H 8.615 8.615 8.287 0.328 RESID 76 (A): N 122.346 122.346 121.820 0.526 RESID 76 (A): HA 4.536 4.536 4.710 -0.174 RESID 76 (A): C 172.704 172.704 174.488 -1.784 RESID 76 (A): CA 49.027 49.027 52.147 -3.120 RESID 76 (A): CB 20.025 20.025 22.247 -2.222 RESID 76 (A): H 8.590 8.590 8.551 0.039 RESID 77 (T): N 116.961 116.961 115.971 0.990 RESID 77 (T): HA 4.988 4.988 5.195 -0.207 RESID 77 (T): C 172.800 172.800 174.950 -2.150 RESID 77 (T): CA 58.344 58.344 60.995 -2.651 RESID 77 (T): CB 67.712 67.712 70.599 -2.887 RESID 77 (T): H 8.491 8.491 8.306 0.185 RESID 78 (G): N 111.103 111.103 112.170 -1.067 RESID 78 (G): C 172.567 172.567 174.908 -2.341 RESID 78 (G): CA 41.309 41.309 43.622 -2.313 RESID 78 (G): H 8.649 8.649 8.463 0.186 RESID 79 (E): N 123.423 123.423 119.228 4.195 RESID 79 (E): HA 3.996 3.996 4.332 -0.336 RESID 79 (E): C 175.466 175.466 177.403 -1.937 RESID 79 (E): CA 55.459 55.459 57.973 -2.514 RESID 79 (E): CB 26.067 26.067 29.645 -3.578 RESID 79 (E): H 10.375 10.375 8.741 1.634 RESID 80 (E): N 113.846 113.846 117.168 -3.322 RESID 80 (E): HA 4.358 4.358 4.450 -0.092 RESID 80 (E): C 173.293 173.293 176.972 -3.679 RESID 80 (E): CA 51.776 51.776 55.959 -4.183 RESID 80 (E): CB 24.731 24.731 29.603 -4.872 RESID 80 (E): H 7.679 7.679 8.606 -0.927 RESID 81 (G): N 105.493 105.493 109.023 -3.530 RESID 81 (G): C 170.427 170.427 173.714 -3.287 RESID 81 (G): CA 42.612 42.612 45.147 -2.535 RESID 81 (G): H 7.476 7.476 7.693 -0.217 RESID 82 (E): N 122.160 122.160 119.731 2.429 RESID 82 (E): HA 4.954 4.954 4.348 0.606 RESID 82 (E): C 171.004 171.004 175.025 -4.021 RESID 82 (E): CA 51.321 51.321 55.697 -4.376 RESID 82 (E): CB 26.066 26.066 30.692 -4.626 RESID 82 (E): H 9.585 9.585 8.110 1.475 RESID 83 (T): N 114.756 114.756 115.584 -0.828 RESID 83 (T): HA 4.990 4.990 5.095 -0.105 RESID 83 (T): C 170.909 170.909 173.287 -2.378 RESID 83 (T): CA 57.957 57.957 61.689 -3.732 RESID 83 (T): CB 68.271 68.271 71.250 -2.979 RESID 83 (T): H 8.490 8.490 8.272 0.218 RESID 84 (V): N 122.639 122.639 125.608 -2.969 RESID 84 (V): HA 4.655 4.655 4.591 0.064 RESID 84 (V): C 170.962 170.962 173.776 -2.814 RESID 84 (V): CA 58.297 58.297 61.095 -2.798 RESID 84 (V): CB 32.224 32.224 34.879 -2.655 RESID 84 (V): H 9.001 9.001 8.953 0.048 RESID 85 (L): N 129.903 129.903 126.506 3.397 RESID 85 (L): HA 5.392 5.392 5.532 -0.140 RESID 85 (L): C 172.346 172.346 174.625 -2.279 RESID 85 (L): CA 50.797 50.797 53.151 -2.354 RESID 85 (L): CB 42.515 42.515 46.889 -4.374 RESID 85 (L): H 8.610 8.610 8.639 -0.029 RESID 86 (V): N 122.778 122.778 122.349 0.429 RESID 86 (V): HA 5.041 5.041 4.838 0.203 RESID 86 (V): C 172.570 172.570 174.217 -1.647 RESID 86 (V): CA 57.200 57.200 61.213 -4.013 RESID 86 (V): CB 32.275 32.275 35.902 -3.627 RESID 86 (V): H 9.228 9.228 8.899 0.329 RESID 87 (E): N 120.437 120.437 125.396 -4.959 RESID 87 (E): HA 5.731 5.731 5.563 0.168 RESID 87 (E): C 172.267 172.267 174.958 -2.691 RESID 87 (E): CA 51.349 51.349 54.530 -3.181 RESID 87 (E): CB 31.124 31.124 34.162 -3.038 RESID 87 (E): H 8.851 8.851 9.249 -0.398 RESID 88 (E): N 118.525 118.525 121.810 -3.285 RESID 88 (E): HA 5.001 5.001 4.782 0.219 RESID 88 (E): CA 49.917 49.917 53.112 -3.195 RESID 88 (E): CB 29.947 29.947 32.830 -2.883 RESID 88 (E): H 8.380 8.380 8.829 -0.449 RESID 89 (P): HA 4.529 4.529 4.386 0.143 RESID 89 (P): C 172.774 172.774 176.738 -3.964 RESID 89 (P): CA 60.381 60.381 63.188 -2.807 RESID 89 (P): CB 29.334 29.334 32.080 -2.746 N HA C CA CB H RESID 3 (E): 0.443 -0.324 -2.138 -1.957 -4.996 0.236 RESID 4 (T): -2.880 0.033 -3.255 -3.061 -2.472 -0.097 RESID 5 (R): 0.283 0.020 -2.944 -2.491 -2.445 0.046 RESID 6 (T): 1.261 -0.033 -1.738 -3.414 -2.106 -0.041 RESID 7 (I): 1.682 -0.197 -2.622 -2.369 -4.557 0.030 RESID 8 (S): -0.936 -0.208 -2.786 -2.003 -1.685 -0.371 RESID 9 (S): 0.129 0.241 -1.900 -3.632 -0.952 0.172 RESID 10 (T): 2.406 -0.209 -2.511 -2.717 -1.921 0.186 RESID 11 (A): -0.035 -0.157 -2.584 -2.585 -2.407 0.129 RESID 12 (Q): 0.339 -0.340 -2.884 -2.857 -2.428 -0.145 RESID 13 (E): -0.720 -0.010 -3.067 -2.556 -3.710 0.222 RESID 14 (R): -1.038 -0.066 -1.700 -1.833 -2.459 -0.371 RESID 15 (V): 2.181 -0.151 -2.560 -2.058 -2.512 0.159 RESID 16 (D): 3.853 -0.091 -1.407 -2.044 -4.683 0.127 RESID 17 (L): 0.603 -0.084 -1.930 -2.654 -2.357 0.575 RESID 18 (E): 1.496 0.247 -2.704 -3.449 -2.684 0.046 RESID 19 (A): -0.781 -0.312 -4.017 -1.964 -4.378 0.427 RESID 20 (V): -1.297 -0.320 -1.491 -3.427 -1.744 -0.518 RESID 21 (R): 1.827 -0.055 -1.834 -2.663 -2.749 0.157 RESID 22 (L): -0.720 -0.066 -2.788 -3.137 -2.362 0.080 RESID 23 (A): -0.556 -0.216 -4.152 -2.271 -3.900 -0.061 RESID 24 (S): -2.174 -0.048 -1.488 -3.402 -3.016 0.034 RESID 25 (I): 0.877 -0.160 -1.548 -0.874 -0.478 -0.241 RESID 26 (V): 1.456 -0.329 -3.368 -2.395 -2.985 0.065 RESID 27 (D): -0.335 -0.159 -3.485 -2.220 -2.849 0.123 RESID 28 (S): -2.595 -0.131 -2.162 -2.707 -2.986 -0.636 RESID 29 (R): 1.620 0.078 -2.058 -3.403 -1.191 0.149 RESID 30 (L): 0.723 -0.234 -2.114 -2.590 -2.808 0.351 RESID 31 (I): 2.276 -0.081 -2.455 -2.524 -2.334 -0.157 RESID 32 (G): 0.147 ----- -2.754 -3.244 ----- 0.042 RESID 33 (T): -1.864 0.100 -2.086 -2.872 -1.769 0.284 RESID 34 (G): -1.539 ----- -2.796 -2.534 ----- -0.162 RESID 35 (S): -0.522 -0.426 -3.412 -2.553 -3.711 0.252 RESID 36 (V): -4.315 -0.080 -5.147 -3.381 -1.884 0.189 RESID 37 (D): -4.632 -0.138 -3.996 -3.483 -3.357 -0.964 RESID 38 (E): -1.163 -0.248 -3.112 -2.892 -3.666 0.088 RESID 39 (D): 0.982 -0.214 -2.405 -1.555 -3.532 -0.376 RESID 40 (F): 0.703 -0.237 -1.061 -2.348 -3.048 0.206 RESID 41 (L): 0.124 -0.567 -2.890 -1.562 -3.295 0.203 RESID 42 (R): -0.874 -0.238 -1.444 -2.046 -2.699 0.535 RESID 43 (E): -1.084 -0.244 -2.326 -2.312 -2.903 -0.978 RESID 44 (Q): -2.851 -0.348 -3.884 -3.256 -3.643 -0.903 RESID 45 (I): -1.395 0.368 -4.439 -7.096 -1.899 -0.114 RESID 46 (R): 7.887 0.237 -2.517 -4.411 0.169 -0.533 RESID 47 (D): 1.572 -0.213 -2.221 -2.663 -5.058 0.196 RESID 48 (A): -0.815 -0.116 -2.536 -1.655 -4.066 0.484 RESID 49 (R): -1.154 0.323 -3.862 -3.696 -2.159 -0.739 RESID 50 (Y): 4.885 0.248 -3.825 -1.782 -0.621 -0.350 RESID 51 (A): 1.469 0.303 -4.080 -2.920 -1.098 -0.621 RESID 52 (V): -3.215 -0.442 -2.027 -2.989 -4.022 -0.258 RESID 53 (I): 2.154 0.290 -2.107 -2.887 -2.872 0.308 RESID 54 (R): 0.171 0.160 -2.031 -1.664 -2.724 0.486 RESID 55 (I): 6.647 -0.012 ----- -4.293 -0.416 1.123 RESID 56 (P): ----- -0.096 -2.848 -2.339 -2.933 ----- RESID 57 (G): 0.378 ----- -2.536 -2.131 ----- -0.186 RESID 58 (Q): -1.415 0.123 ----- -2.853 -2.643 0.370 RESID 59 (P): ----- 0.020 -1.715 -2.584 -2.914 ----- RESID 60 (V): -0.556 -0.224 -2.736 -1.668 -2.990 0.143 RESID 61 (V): -1.488 -0.177 -2.878 -1.896 -4.436 -0.408 RESID 62 (E): -0.701 0.154 -3.081 -3.670 -2.217 0.112 RESID 63 (V): -3.008 -0.048 -5.589 -3.841 -0.010 -0.215 RESID 64 (G): -4.116 ----- -2.425 -4.844 ----- -0.085 RESID 65 (T): 0.085 0.056 -1.575 -1.637 -3.582 0.511 RESID 66 (K): 6.548 -1.322 ----- -2.395 -3.193 0.320 RESID 67 (P): ----- -0.184 -3.840 -2.699 -2.981 ----- RESID 68 (T): -2.438 0.040 -3.846 -5.074 -1.435 -0.135 RESID 69 (G): 1.199 ----- -3.714 -2.677 ----- 0.054 RESID 70 (D): -1.437 -0.294 -1.438 -2.761 -1.746 -0.248 RESID 71 (V): 3.410 -0.384 -1.255 -1.613 -2.335 0.404 RESID 72 (L): 0.596 0.031 -2.821 -3.002 -1.431 -0.048 RESID 73 (Q): -2.616 0.110 -3.625 -2.922 -1.632 0.887 RESID 74 (G): 2.049 ----- -3.364 -2.899 ----- 0.301 RESID 75 (R): 1.936 0.081 -2.055 -3.518 -3.716 0.328 RESID 76 (A): 0.526 -0.174 -1.784 -3.120 -2.222 0.039 RESID 77 (T): 0.990 -0.207 -2.150 -2.651 -2.887 0.185 RESID 78 (G): -1.067 ----- -2.341 -2.313 ----- 0.186 RESID 79 (E): 4.195 -0.336 -1.937 -2.514 -3.578 1.634 RESID 80 (E): -3.322 -0.092 -3.679 -4.183 -4.872 -0.927 RESID 81 (G): -3.530 ----- -3.287 -2.535 ----- -0.217 RESID 82 (E): 2.429 0.606 -4.021 -4.376 -4.626 1.475 RESID 83 (T): -0.828 -0.105 -2.378 -3.732 -2.979 0.218 RESID 84 (V): -2.969 0.064 -2.814 -2.798 -2.655 0.048 RESID 85 (L): 3.397 -0.140 -2.279 -2.354 -4.374 -0.029 RESID 86 (V): 0.429 0.203 -1.647 -4.013 -3.627 0.329 RESID 87 (E): -4.959 0.168 -2.691 -3.181 -3.038 -0.398 RESID 88 (E): -3.285 0.219 ----- -3.195 -2.883 -0.449 RESID 89 (P): ----- 0.143 -3.964 -2.807 -2.746 ----- DATA CS_STAT_INFO N RMS: 2.446 ppm Count: 84 Average Difference: -0.023 +/- 2.461 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 96 Average Difference: 0.060 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 2.845 ppm Count: 84 Average Difference: 2.694 +/- 0.921 ppm DATA CS_STAT_INFO CA RMS: 2.960 ppm Count: 88 Average Difference: 2.821 +/- 0.903 ppm DATA CS_STAT_INFO CB RMS: 2.973 ppm Count: 80 Average Difference: 2.755 +/- 1.127 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 84 Average Difference: -0.043 +/- 0.453 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.963 115.963 116.771 -0.808 RESID 2 (S): HA 4.408 4.408 4.626 -0.218 RESID 2 (S): C 171.788 171.788 174.680 -2.892 RESID 2 (S): CA 55.870 55.870 57.534 -1.664 RESID 2 (S): CB 61.022 61.022 63.998 -2.976 RESID 2 (S): H 8.661 8.661 8.297 0.364 RESID 3 (E): N 122.941 122.941 122.113 0.828 RESID 3 (E): HA 4.320 4.320 4.381 -0.061 RESID 3 (E): C 173.817 173.817 176.906 -3.089 RESID 3 (E): CA 53.954 53.954 55.893 -1.939 RESID 3 (E): CB 26.837 26.837 30.046 -3.209 RESID 3 (E): H 8.706 8.706 8.523 0.183 RESID 4 (T): N 116.182 116.182 112.804 3.378 RESID 4 (T): HA 4.233 4.233 4.358 -0.125 RESID 4 (T): C 171.719 171.719 174.866 -3.147 RESID 4 (T): CA 59.414 59.414 62.979 -3.565 RESID 4 (T): CB 67.009 67.009 69.887 -2.878 RESID 4 (T): H 8.165 8.165 8.373 -0.208 RESID 5 (R): N 124.184 124.184 120.430 3.754 RESID 5 (R): HA 4.360 4.360 4.593 -0.233 RESID 5 (R): C 173.520 173.520 176.327 -2.807 RESID 5 (R): CA 53.343 53.343 56.772 -3.429 RESID 5 (R): CB 28.165 28.165 30.336 -2.171 RESID 5 (R): H 8.354 8.354 8.876 -0.522 RESID 6 (T): N 116.652 116.652 114.078 2.574 RESID 6 (T): HA 4.263 4.263 4.358 -0.095 RESID 6 (T): C 171.784 171.784 173.680 -1.896 RESID 6 (T): CA 59.218 59.218 61.097 -1.879 RESID 6 (T): CB 67.213 67.213 69.523 -2.310 RESID 6 (T): H 8.224 8.224 7.610 0.614 RESID 7 (I): N 123.882 123.882 121.592 2.290 RESID 7 (I): HA 4.138 4.138 4.399 -0.261 RESID 7 (I): C 173.572 173.572 175.618 -2.046 RESID 7 (I): CA 58.482 58.482 60.910 -2.428 RESID 7 (I): CB 36.069 36.069 39.093 -3.024 RESID 7 (I): H 8.247 8.247 8.377 -0.130 RESID 8 (S): N 120.287 120.287 120.355 -0.068 RESID 8 (S): HA 4.445 4.445 4.347 0.098 RESID 8 (S): C 171.926 171.926 174.757 -2.831 RESID 8 (S): CA 55.522 55.522 58.954 -3.432 RESID 8 (S): CB 61.073 61.073 64.082 -3.009 RESID 8 (S): H 8.402 8.402 8.364 0.038 RESID 9 (S): N 118.425 118.425 119.059 -0.634 RESID 9 (S): HA 4.525 4.525 4.739 -0.214 RESID 9 (S): C 172.663 172.663 174.391 -1.728 RESID 9 (S): CA 55.897 55.897 58.791 -2.894 RESID 9 (S): CB 61.375 61.375 63.944 -2.569 RESID 9 (S): H 8.362 8.362 8.585 -0.223 RESID 10 (T): N 115.676 115.676 113.804 1.872 RESID 10 (T): HA 4.232 4.232 4.639 -0.407 RESID 10 (T): C 173.070 173.070 175.519 -2.449 RESID 10 (T): CA 60.318 60.318 62.595 -2.277 RESID 10 (T): CB 67.205 67.205 69.625 -2.420 RESID 10 (T): H 8.274 8.274 7.780 0.494 RESID 11 (A): N 124.726 124.726 122.711 2.015 RESID 11 (A): HA 3.987 3.987 4.119 -0.132 RESID 11 (A): C 176.825 176.825 179.266 -2.441 RESID 11 (A): CA 52.541 52.541 54.960 -2.419 RESID 11 (A): CB 15.889 15.889 18.487 -2.598 RESID 11 (A): H 8.347 8.347 8.069 0.278 RESID 12 (Q): N 117.915 117.915 116.906 1.009 RESID 12 (Q): HA 3.789 3.789 4.218 -0.429 RESID 12 (Q): C 174.697 174.697 177.018 -2.321 RESID 12 (Q): CA 55.004 55.004 57.614 -2.610 RESID 12 (Q): CB 26.225 26.225 28.768 -2.543 RESID 12 (Q): H 8.194 8.194 7.799 0.395 RESID 13 (E): N 118.510 118.510 120.275 -1.765 RESID 13 (E): HA 4.103 4.103 4.130 -0.027 RESID 13 (E): C 176.192 176.192 178.936 -2.744 RESID 13 (E): CA 56.315 56.315 58.804 -2.489 RESID 13 (E): CB 26.033 26.033 29.593 -3.560 RESID 13 (E): H 7.917 7.917 8.305 -0.388 RESID 14 (R): N 118.193 118.193 119.860 -1.667 RESID 14 (R): HA 3.968 3.968 4.098 -0.130 RESID 14 (R): C 176.764 176.764 178.483 -1.719 RESID 14 (R): CA 57.283 57.283 59.186 -1.903 RESID 14 (R): CB 27.237 27.237 29.675 -2.438 RESID 14 (R): H 7.907 7.907 8.546 -0.639 RESID 15 (V): N 117.991 117.991 114.563 3.428 RESID 15 (V): HA 3.903 3.903 3.898 0.005 RESID 15 (V): C 174.922 174.922 176.856 -1.934 RESID 15 (V): CA 62.831 62.831 64.718 -1.887 RESID 15 (V): CB 28.723 28.723 30.816 -2.093 RESID 15 (V): H 7.658 7.658 7.479 0.179 RESID 16 (D): N 124.314 124.314 120.102 4.212 RESID 16 (D): HA 4.316 4.316 4.452 -0.136 RESID 16 (D): C 176.462 176.462 178.189 -1.727 RESID 16 (D): CA 55.326 55.326 57.701 -2.375 RESID 16 (D): CB 36.669 36.669 41.385 -4.716 RESID 16 (D): H 8.291 8.291 8.004 0.287 RESID 17 (L): N 120.212 120.212 119.528 0.684 RESID 17 (L): HA 4.054 4.054 4.074 -0.020 RESID 17 (L): C 177.171 177.171 179.058 -1.887 RESID 17 (L): CA 54.980 54.980 57.459 -2.479 RESID 17 (L): CB 38.845 38.845 41.876 -3.031 RESID 17 (L): H 8.172 8.172 7.462 0.710 RESID 18 (E): N 120.587 120.587 118.553 2.034 RESID 18 (E): HA 4.193 4.193 3.968 0.225 RESID 18 (E): C 175.997 175.997 178.697 -2.700 RESID 18 (E): CA 56.102 56.102 59.406 -3.304 RESID 18 (E): CB 26.072 26.072 28.793 -2.721 RESID 18 (E): H 7.876 7.876 7.919 -0.043 RESID 19 (A): N 121.800 121.800 122.816 -1.016 RESID 19 (A): HA 3.791 3.791 4.092 -0.301 RESID 19 (A): C 175.708 175.708 179.709 -4.001 RESID 19 (A): CA 52.852 52.852 54.975 -2.123 RESID 19 (A): CB 14.154 14.154 18.444 -4.290 RESID 19 (A): H 7.792 7.792 7.550 0.242 RESID 20 (V): N 118.680 118.680 119.160 -0.480 RESID 20 (V): HA 3.300 3.300 3.597 -0.297 RESID 20 (V): C 176.276 176.276 177.955 -1.679 RESID 20 (V): CA 63.807 63.807 66.311 -2.504 RESID 20 (V): CB 29.551 29.551 31.580 -2.029 RESID 20 (V): H 7.712 7.712 8.166 -0.454 RESID 21 (R): N 121.935 121.935 120.783 1.152 RESID 21 (R): HA 3.995 3.995 4.078 -0.083 RESID 21 (R): C 176.828 176.828 178.617 -1.789 RESID 21 (R): CA 56.660 56.660 58.317 -1.657 RESID 21 (R): CB 27.290 27.290 29.545 -2.255 RESID 21 (R): H 8.444 8.444 8.275 0.169 RESID 22 (L): N 119.327 119.327 119.588 -0.261 RESID 22 (L): HA 3.995 3.995 4.084 -0.089 RESID 22 (L): C 175.664 175.664 178.592 -2.928 RESID 22 (L): CA 54.868 54.868 58.198 -3.330 RESID 22 (L): CB 39.135 39.135 41.533 -2.398 RESID 22 (L): H 8.248 8.248 8.362 -0.114 RESID 23 (A): N 121.202 121.202 122.149 -0.947 RESID 23 (A): HA 3.735 3.735 3.963 -0.228 RESID 23 (A): C 175.492 175.492 179.639 -4.147 RESID 23 (A): CA 53.069 53.069 55.319 -2.250 RESID 23 (A): CB 14.067 14.067 18.013 -3.946 RESID 23 (A): H 8.392 8.392 8.420 -0.028 RESID 24 (S): N 112.377 112.377 114.951 -2.574 RESID 24 (S): HA 4.214 4.214 4.278 -0.064 RESID 24 (S): C 174.773 174.773 176.297 -1.524 RESID 24 (S): CA 59.258 59.258 62.497 -3.239 RESID 24 (S): CB 60.149 60.149 63.114 -2.966 RESID 24 (S): H 7.690 7.690 7.968 -0.278 RESID 25 (I): N 123.886 123.886 122.629 1.257 RESID 25 (I): HA 3.842 3.842 3.975 -0.133 RESID 25 (I): C 176.487 176.487 178.063 -1.576 RESID 25 (I): CA 61.993 61.993 62.297 -0.304 RESID 25 (I): CB 35.932 35.932 36.489 -0.557 RESID 25 (I): H 7.837 7.837 8.147 -0.310 RESID 26 (V): N 122.538 122.538 121.316 1.222 RESID 26 (V): HA 3.388 3.388 3.566 -0.178 RESID 26 (V): C 174.624 174.624 177.483 -2.859 RESID 26 (V): CA 64.915 64.915 67.517 -2.602 RESID 26 (V): CB 27.895 27.895 31.501 -3.606 RESID 26 (V): H 8.804 8.804 8.662 0.142 RESID 27 (D): N 120.433 120.433 120.137 0.296 RESID 27 (D): HA 4.164 4.164 4.311 -0.147 RESID 27 (D): C 174.966 174.966 178.431 -3.465 RESID 27 (D): CA 55.329 55.329 57.599 -2.270 RESID 27 (D): CB 37.854 37.854 40.729 -2.875 RESID 27 (D): H 8.719 8.719 8.460 0.259 RESID 28 (S): N 112.397 112.397 115.700 -3.303 RESID 28 (S): HA 4.073 4.073 4.188 -0.115 RESID 28 (S): C 174.405 174.405 176.726 -2.321 RESID 28 (S): CA 59.115 59.115 61.987 -2.872 RESID 28 (S): CB 60.125 60.125 63.118 -2.993 RESID 28 (S): H 7.599 7.599 8.166 -0.567 RESID 29 (R): N 123.945 123.945 122.460 1.485 RESID 29 (R): HA 4.027 4.027 4.000 0.027 RESID 29 (R): C 175.902 175.902 178.185 -2.283 RESID 29 (R): CA 54.274 54.274 57.882 -3.608 RESID 29 (R): CB 27.740 27.740 29.231 -1.491 RESID 29 (R): H 7.769 7.769 7.811 -0.042 RESID 30 (L): N 121.580 121.580 120.541 1.039 RESID 30 (L): HA 3.749 3.749 4.009 -0.260 RESID 30 (L): C 177.474 177.474 179.638 -2.164 RESID 30 (L): CA 55.313 55.313 57.825 -2.512 RESID 30 (L): CB 39.029 39.029 41.840 -2.811 RESID 30 (L): H 8.665 8.665 8.353 0.312 RESID 31 (I): N 119.330 119.330 117.442 1.888 RESID 31 (I): HA 3.691 3.691 3.765 -0.074 RESID 31 (I): C 175.341 175.341 177.721 -2.380 RESID 31 (I): CA 61.512 61.512 63.878 -2.366 RESID 31 (I): CB 35.567 35.567 37.921 -2.354 RESID 31 (I): H 8.226 8.226 8.344 -0.118 RESID 32 (G): N 106.092 106.092 105.971 0.121 RESID 32 (G): C 172.413 172.413 174.877 -2.464 RESID 32 (G): CA 43.497 43.497 46.596 -3.099 RESID 32 (G): H 7.767 7.767 7.754 0.013 RESID 33 (T): N 110.966 110.966 112.669 -1.703 RESID 33 (T): HA 4.455 4.455 4.348 0.107 RESID 33 (T): C 172.714 172.714 174.732 -2.018 RESID 33 (T): CA 60.032 60.032 62.386 -2.354 RESID 33 (T): CB 68.287 68.287 69.778 -1.491 RESID 33 (T): H 8.102 8.102 7.873 0.229 RESID 34 (G): N 110.320 110.320 110.407 -0.087 RESID 34 (G): C 170.505 170.505 173.761 -3.256 RESID 34 (G): CA 42.583 42.583 45.109 -2.526 RESID 34 (G): H 8.072 8.072 8.182 -0.110 RESID 35 (S): N 112.944 112.944 114.460 -1.516 RESID 35 (S): HA 4.385 4.385 4.826 -0.441 RESID 35 (S): C 169.537 169.537 172.460 -2.923 RESID 35 (S): CA 54.794 54.794 58.183 -3.389 RESID 35 (S): CB 62.029 62.029 66.728 -4.699 RESID 35 (S): H 7.719 7.719 7.604 0.115 RESID 36 (V): N 118.566 118.566 122.570 -4.004 RESID 36 (V): HA 4.033 4.033 4.295 -0.262 RESID 36 (V): C 169.876 169.876 173.785 -3.909 RESID 36 (V): CA 58.565 58.565 60.087 -1.522 RESID 36 (V): CB 30.952 30.952 34.200 -3.248 RESID 36 (V): H 8.490 8.490 8.482 0.008 RESID 37 (D): N 121.640 121.640 126.877 -5.237 RESID 37 (D): HA 4.802 4.802 4.881 -0.079 RESID 37 (D): C 172.806 172.806 176.621 -3.815 RESID 37 (D): CA 49.043 49.043 52.653 -3.610 RESID 37 (D): CB 40.206 40.206 43.347 -3.141 RESID 37 (D): H 7.195 7.195 8.006 -0.811 RESID 38 (E): N 120.018 120.018 121.110 -1.092 RESID 38 (E): HA 3.657 3.657 3.900 -0.243 RESID 38 (E): C 174.753 174.753 177.217 -2.464 RESID 38 (E): CA 57.492 57.492 60.366 -2.874 RESID 38 (E): CB 26.079 26.079 29.682 -3.603 RESID 38 (E): H 8.908 8.908 8.827 0.081 RESID 39 (D): N 118.668 118.668 116.908 1.760 RESID 39 (D): HA 4.246 4.246 4.480 -0.234 RESID 39 (D): C 175.393 175.393 177.687 -2.294 RESID 39 (D): CA 54.864 54.864 56.407 -1.543 RESID 39 (D): CB 36.970 36.970 40.313 -3.343 RESID 39 (D): H 8.242 8.242 8.694 -0.452 RESID 40 (F): N 119.851 119.851 118.342 1.509 RESID 40 (F): HA 4.204 4.204 4.515 -0.311 RESID 40 (F): C 174.929 174.929 175.995 -1.066 RESID 40 (F): CA 58.171 58.171 59.606 -1.435 RESID 40 (F): CB 36.833 36.833 40.311 -3.478 RESID 40 (F): H 8.037 8.037 8.054 -0.017 RESID 41 (L): N 117.882 117.882 118.982 -1.100 RESID 41 (L): HA 3.522 3.522 4.396 -0.874 RESID 41 (L): C 175.938 175.938 178.539 -2.601 RESID 41 (L): CA 54.860 54.860 55.895 -1.035 RESID 41 (L): CB 39.231 39.231 42.932 -3.701 RESID 41 (L): H 7.816 7.816 7.450 0.366 RESID 42 (R): N 118.360 118.360 119.508 -1.148 RESID 42 (R): HA 3.740 3.740 4.031 -0.291 RESID 42 (R): C 175.435 175.435 177.259 -1.824 RESID 42 (R): CA 56.971 56.971 59.126 -2.155 RESID 42 (R): CB 27.264 27.264 29.910 -2.646 RESID 42 (R): H 8.540 8.540 8.025 0.515 RESID 43 (E): N 114.947 114.947 117.183 -2.236 RESID 43 (E): HA 4.050 4.050 4.251 -0.201 RESID 43 (E): C 174.518 174.518 177.378 -2.860 RESID 43 (E): CA 54.571 54.571 57.683 -3.112 RESID 43 (E): CB 26.041 26.041 29.060 -3.019 RESID 43 (E): H 7.223 7.223 8.449 -1.226 RESID 44 (Q): N 114.109 114.109 117.140 -3.031 RESID 44 (Q): HA 4.106 4.106 4.351 -0.245 RESID 44 (Q): C 173.777 173.777 177.593 -3.816 RESID 44 (Q): CA 52.181 52.181 55.734 -3.553 RESID 44 (Q): CB 25.870 25.870 29.463 -3.593 RESID 44 (Q): H 7.372 7.372 8.007 -0.635 RESID 45 (I): N 117.470 117.470 116.129 1.341 RESID 45 (I): HA 3.948 3.948 3.857 0.091 RESID 45 (I): C 172.305 172.305 177.527 -5.222 RESID 45 (I): CA 58.505 58.505 63.821 -5.316 RESID 45 (I): CB 35.700 35.700 37.967 -2.267 RESID 45 (I): H 7.235 7.235 7.449 -0.214 RESID 46 (R): N 122.996 122.996 115.019 7.977 RESID 46 (R): HA 4.190 4.190 4.037 0.153 RESID 46 (R): C 172.992 172.992 175.709 -2.717 RESID 46 (R): CA 53.761 53.761 58.214 -4.453 RESID 46 (R): CB 27.952 27.952 28.037 -0.085 RESID 46 (R): H 8.336 8.336 8.686 -0.350 RESID 47 (D): N 118.676 118.676 116.502 2.174 RESID 47 (D): HA 4.448 4.448 4.644 -0.196 RESID 47 (D): C 172.520 172.520 175.118 -2.598 RESID 47 (D): CA 51.890 51.890 54.253 -2.363 RESID 47 (D): CB 37.657 37.657 42.722 -5.066 RESID 47 (D): H 8.313 8.313 8.128 0.185 RESID 48 (A): N 120.922 120.922 122.608 -1.686 RESID 48 (A): HA 4.369 4.369 4.554 -0.185 RESID 48 (A): C 174.295 174.295 177.084 -2.789 RESID 48 (A): CA 49.637 49.637 51.441 -1.804 RESID 48 (A): CB 16.214 16.214 19.938 -3.724 RESID 48 (A): H 7.824 7.824 7.304 0.520 RESID 49 (R): N 118.644 118.644 119.437 -0.793 RESID 49 (R): HA 4.342 4.342 4.151 0.191 RESID 49 (R): C 172.504 172.504 176.190 -3.686 RESID 49 (R): CA 53.909 53.909 57.479 -3.570 RESID 49 (R): CB 28.343 28.343 30.985 -2.642 RESID 49 (R): H 7.911 7.911 8.412 -0.501 RESID 50 (Y): N 119.470 119.470 115.390 4.080 RESID 50 (Y): HA 5.291 5.291 4.959 0.332 RESID 50 (Y): C 170.470 170.470 174.178 -3.708 RESID 50 (Y): CA 53.268 53.268 55.222 -1.954 RESID 50 (Y): CB 39.513 39.513 40.461 -0.948 RESID 50 (Y): H 7.639 7.639 7.998 -0.359 RESID 51 (A): N 127.418 127.418 125.135 2.283 RESID 51 (A): HA 5.221 5.221 5.144 0.077 RESID 51 (A): C 171.328 171.328 175.501 -4.173 RESID 51 (A): CA 47.433 47.433 50.390 -2.957 RESID 51 (A): CB 20.312 20.312 22.007 -1.695 RESID 51 (A): H 8.222 8.222 8.515 -0.293 RESID 52 (V): N 117.832 117.832 121.934 -4.102 RESID 52 (V): HA 4.667 4.667 5.077 -0.410 RESID 52 (V): C 172.436 172.436 174.093 -1.657 RESID 52 (V): CA 57.757 57.757 61.520 -3.764 RESID 52 (V): CB 32.103 32.103 36.560 -4.457 RESID 52 (V): H 8.753 8.753 8.994 -0.241 RESID 53 (I): N 128.027 128.027 125.703 2.324 RESID 53 (I): HA 4.842 4.842 4.628 0.214 RESID 53 (I): C 172.110 172.110 173.979 -1.869 RESID 53 (I): CA 56.753 56.753 58.936 -2.183 RESID 53 (I): CB 37.159 37.159 41.638 -4.479 RESID 53 (I): H 9.261 9.261 8.963 0.298 RESID 54 (R): N 127.885 127.885 127.116 0.769 RESID 54 (R): HA 4.753 4.753 4.736 0.017 RESID 54 (R): C 172.285 172.285 174.539 -2.254 RESID 54 (R): CA 52.260 52.260 54.616 -2.356 RESID 54 (R): CB 27.892 27.892 31.163 -3.272 RESID 54 (R): H 8.686 8.686 8.709 -0.023 RESID 55 (I): N 129.907 129.907 123.761 6.146 RESID 55 (I): HA 4.153 4.153 4.477 -0.324 RESID 55 (I): CA 55.595 55.595 57.753 -2.158 RESID 55 (I): CB 37.613 37.613 39.664 -2.051 RESID 55 (I): H 9.292 9.292 8.476 0.816 RESID 56 (P): HA 4.192 4.192 4.414 -0.222 RESID 56 (P): C 174.787 174.787 177.866 -3.079 RESID 56 (P): CA 61.734 61.734 63.858 -2.123 RESID 56 (P): CB 28.913 28.913 31.626 -2.713 RESID 57 (G): N 111.828 111.828 111.241 0.587 RESID 57 (G): C 171.039 171.039 173.611 -2.572 RESID 57 (G): CA 42.817 42.817 44.818 -2.001 RESID 57 (G): H 8.708 8.708 8.722 -0.014 RESID 58 (Q): N 118.457 118.457 119.820 -1.363 RESID 58 (Q): HA 4.900 4.900 4.863 0.037 RESID 58 (Q): CA 50.272 50.272 52.978 -2.706 RESID 58 (Q): CB 27.154 27.154 29.701 -2.547 RESID 58 (Q): H 7.909 7.909 7.595 0.314 RESID 59 (P): HA 4.436 4.436 4.391 0.045 RESID 59 (P): C 174.607 174.607 177.049 -2.442 RESID 59 (P): CA 60.055 60.055 62.800 -2.745 RESID 59 (P): CB 29.177 29.177 32.193 -3.016 RESID 60 (V): N 122.695 122.695 121.436 1.259 RESID 60 (V): HA 3.955 3.955 4.195 -0.240 RESID 60 (V): C 172.403 172.403 175.701 -3.298 RESID 60 (V): CA 60.895 60.895 62.106 -1.211 RESID 60 (V): CB 29.642 29.642 32.740 -3.098 RESID 60 (V): H 8.364 8.364 8.017 0.347 RESID 61 (V): N 126.097 126.097 127.394 -1.297 RESID 61 (V): HA 4.300 4.300 4.490 -0.190 RESID 61 (V): C 170.891 170.891 173.966 -3.075 RESID 61 (V): CA 58.814 58.814 60.596 -1.782 RESID 61 (V): CB 31.198 31.198 35.100 -3.902 RESID 61 (V): H 8.023 8.023 8.183 -0.160 RESID 62 (E): N 126.097 126.097 126.281 -0.184 RESID 62 (E): HA 5.159 5.159 5.005 0.154 RESID 62 (E): C 172.252 172.252 175.266 -3.014 RESID 62 (E): CA 51.540 51.540 54.880 -3.340 RESID 62 (E): CB 30.300 30.300 32.833 -2.533 RESID 62 (E): H 8.591 8.591 8.473 0.118 RESID 63 (V): N 120.374 120.374 123.339 -2.965 RESID 63 (V): HA 4.393 4.393 4.244 0.149 RESID 63 (V): C 171.040 171.040 176.186 -5.146 RESID 63 (V): CA 57.833 57.833 61.813 -3.980 RESID 63 (V): CB 32.577 32.577 32.816 -0.239 RESID 63 (V): H 8.732 8.732 8.860 -0.128 RESID 64 (G): N 109.935 109.935 114.861 -4.926 RESID 64 (G): C 171.656 171.656 173.826 -2.170 RESID 64 (G): CA 41.177 41.177 46.256 -5.079 RESID 64 (G): H 8.259 8.259 8.525 -0.266 RESID 65 (T): N 115.478 115.478 116.425 -0.947 RESID 65 (T): HA 4.342 4.342 4.294 0.048 RESID 65 (T): C 170.663 170.663 172.781 -2.118 RESID 65 (T): CA 58.357 58.357 60.401 -2.044 RESID 65 (T): CB 67.923 67.923 71.840 -3.917 RESID 65 (T): H 8.123 8.123 7.477 0.646 RESID 66 (K): N 130.775 130.775 125.383 5.392 RESID 66 (K): HA 2.930 2.930 4.151 -1.221 RESID 66 (K): CA 52.190 52.190 55.041 -2.851 RESID 66 (K): CB 29.690 29.690 32.707 -3.017 RESID 66 (K): H 8.472 8.472 8.166 0.306 RESID 67 (P): HA 4.411 4.411 4.591 -0.180 RESID 67 (P): C 173.211 173.211 176.757 -3.546 RESID 67 (P): CA 59.566 59.566 62.309 -2.743 RESID 67 (P): CB 29.403 29.403 32.865 -3.462 RESID 68 (T): N 111.983 111.983 114.253 -2.270 RESID 68 (T): HA 4.277 4.277 4.425 -0.148 RESID 68 (T): C 171.720 171.720 175.639 -3.919 RESID 68 (T): CA 58.193 58.193 62.309 -4.116 RESID 68 (T): CB 67.723 67.723 69.656 -1.933 RESID 68 (T): H 8.091 8.091 8.514 -0.423 RESID 69 (G): N 109.918 109.918 109.277 0.641 RESID 69 (G): C 170.783 170.783 173.088 -2.305 RESID 69 (G): CA 42.056 42.056 44.950 -2.894 RESID 69 (G): H 8.119 8.119 8.129 -0.010 RESID 70 (D): N 123.294 123.294 121.794 1.500 RESID 70 (D): HA 4.549 4.549 4.824 -0.275 RESID 70 (D): C 173.651 173.651 175.161 -1.510 RESID 70 (D): CA 51.861 51.861 52.865 -1.004 RESID 70 (D): CB 37.733 37.733 38.524 -0.791 RESID 70 (D): H 8.444 8.444 8.762 -0.318 RESID 71 (V): N 117.772 117.772 114.433 3.339 RESID 71 (V): HA 4.707 4.707 5.068 -0.361 RESID 71 (V): C 172.992 172.992 174.389 -1.397 RESID 71 (V): CA 57.376 57.376 60.005 -2.629 RESID 71 (V): CB 33.022 33.022 35.964 -2.942 RESID 71 (V): H 8.173 8.173 7.550 0.623 RESID 72 (L): N 123.435 123.435 122.670 0.765 RESID 72 (L): HA 4.636 4.636 4.600 0.036 RESID 72 (L): C 173.189 173.189 176.157 -2.968 RESID 72 (L): CA 51.207 51.207 54.466 -3.259 RESID 72 (L): CB 41.638 41.638 43.292 -1.654 RESID 72 (L): H 8.859 8.859 8.935 -0.076 RESID 73 (Q): N 119.520 119.520 119.953 -0.433 RESID 73 (Q): HA 5.345 5.345 5.168 0.177 RESID 73 (Q): C 172.249 172.249 175.630 -3.381 RESID 73 (Q): CA 51.333 51.333 54.545 -3.212 RESID 73 (Q): CB 29.770 29.770 31.694 -1.924 RESID 73 (Q): H 9.196 9.196 8.214 0.982 RESID 74 (G): N 113.513 113.513 111.934 1.579 RESID 74 (G): C 169.072 169.072 171.944 -2.872 RESID 74 (G): CA 41.297 41.297 43.933 -2.636 RESID 74 (G): H 9.373 9.373 9.145 0.228 RESID 75 (R): N 122.479 122.479 123.367 -0.888 RESID 75 (R): HA 5.502 5.502 5.428 0.074 RESID 75 (R): C 172.348 172.348 174.046 -1.698 RESID 75 (R): CA 51.758 51.758 55.545 -3.787 RESID 75 (R): CB 31.818 31.818 34.381 -2.563 RESID 75 (R): H 8.615 8.615 8.124 0.491 RESID 76 (A): N 122.346 122.346 127.467 -5.121 RESID 76 (A): HA 4.536 4.536 4.795 -0.259 RESID 76 (A): C 172.704 172.704 174.774 -2.070 RESID 76 (A): CA 49.027 49.027 51.839 -2.812 RESID 76 (A): CB 20.025 20.025 22.707 -2.682 RESID 76 (A): H 8.590 8.590 8.953 -0.363 RESID 77 (T): N 116.961 116.961 116.720 0.241 RESID 77 (T): HA 4.988 4.988 5.231 -0.243 RESID 77 (T): C 172.800 172.800 174.978 -2.178 RESID 77 (T): CA 58.344 58.344 61.036 -2.692 RESID 77 (T): CB 67.712 67.712 70.193 -2.481 RESID 77 (T): H 8.491 8.491 8.309 0.182 RESID 78 (G): N 111.103 111.103 113.545 -2.442 RESID 78 (G): C 172.567 172.567 174.718 -2.151 RESID 78 (G): CA 41.309 41.309 43.645 -2.336 RESID 78 (G): H 8.649 8.649 8.600 0.049 RESID 79 (E): N 123.423 123.423 119.338 4.085 RESID 79 (E): HA 3.996 3.996 4.337 -0.341 RESID 79 (E): C 175.466 175.466 177.165 -1.699 RESID 79 (E): CA 55.459 55.459 58.042 -2.583 RESID 79 (E): CB 26.067 26.067 29.752 -3.685 RESID 79 (E): H 10.375 10.375 8.811 1.564 RESID 80 (E): N 113.846 113.846 117.605 -3.759 RESID 80 (E): HA 4.358 4.358 4.413 -0.055 RESID 80 (E): C 173.293 173.293 176.829 -3.536 RESID 80 (E): CA 51.776 51.776 55.968 -4.192 RESID 80 (E): CB 24.731 24.731 29.582 -4.851 RESID 80 (E): H 7.679 7.679 8.493 -0.814 RESID 81 (G): N 105.493 105.493 109.027 -3.534 RESID 81 (G): C 170.427 170.427 174.294 -3.867 RESID 81 (G): CA 42.612 42.612 45.214 -2.602 RESID 81 (G): H 7.476 7.476 7.729 -0.253 RESID 82 (E): N 122.160 122.160 119.685 2.475 RESID 82 (E): HA 4.954 4.954 4.474 0.480 RESID 82 (E): C 171.004 171.004 175.423 -4.419 RESID 82 (E): CA 51.321 51.321 55.422 -4.101 RESID 82 (E): CB 26.066 26.066 31.354 -5.288 RESID 82 (E): H 9.585 9.585 8.000 1.585 RESID 83 (T): N 114.756 114.756 116.053 -1.297 RESID 83 (T): HA 4.990 4.990 5.163 -0.173 RESID 83 (T): C 170.909 170.909 173.437 -2.528 RESID 83 (T): CA 57.957 57.957 62.236 -4.279 RESID 83 (T): CB 68.271 68.271 71.308 -3.037 RESID 83 (T): H 8.490 8.490 8.649 -0.159 RESID 84 (V): N 122.639 122.639 125.866 -3.227 RESID 84 (V): HA 4.655 4.655 4.637 0.018 RESID 84 (V): C 170.962 170.962 173.856 -2.894 RESID 84 (V): CA 58.297 58.297 61.322 -3.025 RESID 84 (V): CB 32.224 32.224 34.502 -2.278 RESID 84 (V): H 9.001 9.001 9.116 -0.115 RESID 85 (L): N 129.903 129.903 126.773 3.130 RESID 85 (L): HA 5.392 5.392 5.536 -0.144 RESID 85 (L): C 172.346 172.346 174.597 -2.251 RESID 85 (L): CA 50.797 50.797 53.456 -2.659 RESID 85 (L): CB 42.515 42.515 47.166 -4.651 RESID 85 (L): H 8.610 8.610 9.004 -0.394 RESID 86 (V): N 122.778 122.778 123.263 -0.485 RESID 86 (V): HA 5.041 5.041 4.943 0.098 RESID 86 (V): C 172.570 172.570 174.494 -1.924 RESID 86 (V): CA 57.200 57.200 60.781 -3.581 RESID 86 (V): CB 32.275 32.275 35.321 -3.046 RESID 86 (V): H 9.228 9.228 9.163 0.065 RESID 87 (E): N 120.437 120.437 125.757 -5.320 RESID 87 (E): HA 5.731 5.731 5.563 0.168 RESID 87 (E): C 172.267 172.267 174.975 -2.708 RESID 87 (E): CA 51.349 51.349 54.655 -3.306 RESID 87 (E): CB 31.124 31.124 33.997 -2.873 RESID 87 (E): H 8.851 8.851 9.304 -0.453 RESID 88 (E): N 118.525 118.525 120.161 -1.636 RESID 88 (E): HA 5.001 5.001 4.722 0.279 RESID 88 (E): CA 49.917 49.917 52.998 -3.080 RESID 88 (E): CB 29.947 29.947 31.175 -1.228 RESID 88 (E): H 8.380 8.380 8.309 0.071 RESID 89 (P): HA 4.529 4.529 4.571 -0.042 RESID 89 (P): C 172.774 172.774 176.624 -3.850 RESID 89 (P): CA 60.381 60.381 63.058 -2.677 RESID 89 (P): CB 29.334 29.334 32.298 -2.964 N HA C CA CB H RESID 3 (E): 0.828 -0.061 -3.089 -1.939 -3.209 0.183 RESID 4 (T): 3.378 -0.125 -3.147 -3.565 -2.878 -0.208 RESID 5 (R): 3.754 -0.233 -2.807 -3.429 -2.171 -0.522 RESID 6 (T): 2.574 -0.095 -1.896 -1.879 -2.310 0.614 RESID 7 (I): 2.290 -0.261 -2.046 -2.428 -3.024 -0.130 RESID 8 (S): -0.068 0.098 -2.831 -3.432 -3.009 0.038 RESID 9 (S): -0.634 -0.214 -1.728 -2.894 -2.569 -0.223 RESID 10 (T): 1.872 -0.407 -2.449 -2.277 -2.420 0.494 RESID 11 (A): 2.015 -0.132 -2.441 -2.419 -2.598 0.278 RESID 12 (Q): 1.009 -0.429 -2.321 -2.610 -2.543 0.395 RESID 13 (E): -1.765 -0.027 -2.744 -2.489 -3.560 -0.388 RESID 14 (R): -1.667 -0.130 -1.719 -1.903 -2.438 -0.639 RESID 15 (V): 3.428 0.005 -1.934 -1.887 -2.093 0.179 RESID 16 (D): 4.212 -0.136 -1.727 -2.375 -4.716 0.287 RESID 17 (L): 0.684 -0.020 -1.887 -2.479 -3.031 0.710 RESID 18 (E): 2.034 0.225 -2.700 -3.304 -2.721 -0.043 RESID 19 (A): -1.016 -0.301 -4.001 -2.123 -4.290 0.242 RESID 20 (V): -0.480 -0.297 -1.679 -2.504 -2.029 -0.454 RESID 21 (R): 1.152 -0.083 -1.789 -1.657 -2.255 0.169 RESID 22 (L): -0.261 -0.089 -2.928 -3.330 -2.398 -0.114 RESID 23 (A): -0.947 -0.228 -4.147 -2.250 -3.946 -0.028 RESID 24 (S): -2.574 -0.064 -1.524 -3.239 -2.966 -0.278 RESID 25 (I): 1.257 -0.133 -1.576 -0.304 -0.557 -0.310 RESID 26 (V): 1.222 -0.178 -2.859 -2.602 -3.606 0.142 RESID 27 (D): 0.296 -0.147 -3.465 -2.270 -2.875 0.259 RESID 28 (S): -3.303 -0.115 -2.321 -2.872 -2.993 -0.567 RESID 29 (R): 1.485 0.027 -2.283 -3.608 -1.491 -0.042 RESID 30 (L): 1.039 -0.260 -2.164 -2.512 -2.811 0.312 RESID 31 (I): 1.888 -0.074 -2.380 -2.366 -2.354 -0.118 RESID 32 (G): 0.121 ----- -2.464 -3.099 ----- 0.013 RESID 33 (T): -1.703 0.107 -2.018 -2.354 -1.491 0.229 RESID 34 (G): -0.087 ----- -3.256 -2.526 ----- -0.110 RESID 35 (S): -1.516 -0.441 -2.923 -3.389 -4.699 0.115 RESID 36 (V): -4.004 -0.262 -3.909 -1.522 -3.248 0.008 RESID 37 (D): -5.237 -0.079 -3.815 -3.610 -3.141 -0.811 RESID 38 (E): -1.092 -0.243 -2.464 -2.874 -3.603 0.081 RESID 39 (D): 1.760 -0.234 -2.294 -1.543 -3.343 -0.452 RESID 40 (F): 1.509 -0.311 -1.066 -1.435 -3.478 -0.017 RESID 41 (L): -1.100 -0.874 -2.601 -1.035 -3.701 0.366 RESID 42 (R): -1.148 -0.291 -1.824 -2.155 -2.646 0.515 RESID 43 (E): -2.236 -0.201 -2.860 -3.112 -3.019 -1.226 RESID 44 (Q): -3.031 -0.245 -3.816 -3.553 -3.593 -0.635 RESID 45 (I): 1.341 0.091 -5.222 -5.316 -2.267 -0.214 RESID 46 (R): 7.977 0.153 -2.717 -4.453 -0.085 -0.350 RESID 47 (D): 2.174 -0.196 -2.598 -2.363 -5.066 0.185 RESID 48 (A): -1.686 -0.185 -2.789 -1.804 -3.724 0.520 RESID 49 (R): -0.793 0.191 -3.686 -3.570 -2.642 -0.501 RESID 50 (Y): 4.080 0.332 -3.708 -1.954 -0.948 -0.359 RESID 51 (A): 2.283 0.077 -4.173 -2.957 -1.695 -0.293 RESID 52 (V): -4.102 -0.410 -1.657 -3.764 -4.457 -0.241 RESID 53 (I): 2.324 0.214 -1.869 -2.183 -4.479 0.298 RESID 54 (R): 0.769 0.017 -2.254 -2.356 -3.272 -0.023 RESID 55 (I): 6.146 -0.324 ----- -2.158 -2.051 0.816 RESID 56 (P): ----- -0.222 -3.079 -2.123 -2.713 ----- RESID 57 (G): 0.587 ----- -2.572 -2.001 ----- -0.014 RESID 58 (Q): -1.363 0.037 ----- -2.706 -2.547 0.314 RESID 59 (P): ----- 0.045 -2.442 -2.745 -3.016 ----- RESID 60 (V): 1.259 -0.240 -3.298 -1.211 -3.098 0.347 RESID 61 (V): -1.297 -0.190 -3.075 -1.782 -3.902 -0.160 RESID 62 (E): -0.184 0.154 -3.014 -3.340 -2.533 0.118 RESID 63 (V): -2.965 0.149 -5.146 -3.980 -0.239 -0.128 RESID 64 (G): -4.926 ----- -2.170 -5.079 ----- -0.266 RESID 65 (T): -0.947 0.048 -2.118 -2.044 -3.917 0.646 RESID 66 (K): 5.392 -1.221 ----- -2.851 -3.017 0.306 RESID 67 (P): ----- -0.180 -3.546 -2.743 -3.462 ----- RESID 68 (T): -2.270 -0.148 -3.919 -4.116 -1.933 -0.423 RESID 69 (G): 0.641 ----- -2.305 -2.894 ----- -0.010 RESID 70 (D): 1.500 -0.275 -1.510 -1.004 -0.791 -0.318 RESID 71 (V): 3.339 -0.361 -1.397 -2.629 -2.942 0.623 RESID 72 (L): 0.765 0.036 -2.968 -3.259 -1.654 -0.076 RESID 73 (Q): -0.433 0.177 -3.381 -3.212 -1.924 0.982 RESID 74 (G): 1.579 ----- -2.872 -2.636 ----- 0.228 RESID 75 (R): -0.888 0.074 -1.698 -3.787 -2.563 0.491 RESID 76 (A): -5.121 -0.259 -2.070 -2.812 -2.682 -0.363 RESID 77 (T): 0.241 -0.243 -2.178 -2.692 -2.481 0.182 RESID 78 (G): -2.442 ----- -2.151 -2.336 ----- 0.049 RESID 79 (E): 4.085 -0.341 -1.699 -2.583 -3.685 1.564 RESID 80 (E): -3.759 -0.055 -3.536 -4.192 -4.851 -0.814 RESID 81 (G): -3.534 ----- -3.867 -2.602 ----- -0.253 RESID 82 (E): 2.475 0.480 -4.419 -4.101 -5.288 1.585 RESID 83 (T): -1.297 -0.173 -2.528 -4.279 -3.037 -0.159 RESID 84 (V): -3.227 0.018 -2.894 -3.025 -2.278 -0.115 RESID 85 (L): 3.130 -0.144 -2.251 -2.659 -4.651 -0.394 RESID 86 (V): -0.485 0.098 -1.924 -3.581 -3.046 0.065 RESID 87 (E): -5.320 0.168 -2.708 -3.306 -2.873 -0.453 RESID 88 (E): -1.636 0.279 ----- -3.080 -1.228 0.071 RESID 89 (P): ----- -0.042 -3.850 -2.677 -2.964 ----- DATA CS_STAT_INFO N RMS: 2.612 ppm Count: 84 Average Difference: -0.102 +/- 2.626 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 96 Average Difference: 0.088 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 2.821 ppm Count: 84 Average Difference: 2.691 +/- 0.852 ppm DATA CS_STAT_INFO CA RMS: 2.860 ppm Count: 88 Average Difference: 2.725 +/- 0.875 ppm DATA CS_STAT_INFO CB RMS: 3.041 ppm Count: 80 Average Difference: 2.860 +/- 1.042 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 84 Average Difference: -0.026 +/- 0.460 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.963 115.963 115.243 0.720 RESID 2 (S): HA 4.408 4.408 4.236 0.172 RESID 2 (S): C 171.788 171.788 173.429 -1.641 RESID 2 (S): CA 55.870 55.870 59.499 -3.629 RESID 2 (S): CB 61.022 61.022 63.282 -2.260 RESID 2 (S): H 8.661 8.661 8.382 0.279 RESID 3 (E): N 122.941 122.941 120.549 2.392 RESID 3 (E): HA 4.320 4.320 4.484 -0.164 RESID 3 (E): C 173.817 173.817 175.590 -1.773 RESID 3 (E): CA 53.954 53.954 55.863 -1.909 RESID 3 (E): CB 26.837 26.837 30.847 -4.010 RESID 3 (E): H 8.706 8.706 7.788 0.918 RESID 4 (T): N 116.182 116.182 114.758 1.424 RESID 4 (T): HA 4.233 4.233 4.410 -0.177 RESID 4 (T): C 171.719 171.719 174.997 -3.278 RESID 4 (T): CA 59.414 59.414 62.397 -2.983 RESID 4 (T): CB 67.009 67.009 69.659 -2.650 RESID 4 (T): H 8.165 8.165 8.447 -0.282 RESID 5 (R): N 124.184 124.184 122.237 1.947 RESID 5 (R): HA 4.360 4.360 4.577 -0.217 RESID 5 (R): C 173.520 173.520 175.881 -2.361 RESID 5 (R): CA 53.343 53.343 55.679 -2.336 RESID 5 (R): CB 28.165 28.165 29.785 -1.620 RESID 5 (R): H 8.354 8.354 8.222 0.132 RESID 6 (T): N 116.652 116.652 115.353 1.299 RESID 6 (T): HA 4.263 4.263 4.117 0.146 RESID 6 (T): C 171.784 171.784 173.537 -1.753 RESID 6 (T): CA 59.218 59.218 62.997 -3.779 RESID 6 (T): CB 67.213 67.213 67.897 -0.684 RESID 6 (T): H 8.224 8.224 8.077 0.147 RESID 7 (I): N 123.882 123.882 122.223 1.659 RESID 7 (I): HA 4.138 4.138 4.263 -0.125 RESID 7 (I): C 173.572 173.572 176.627 -3.055 RESID 7 (I): CA 58.482 58.482 60.313 -1.831 RESID 7 (I): CB 36.069 36.069 40.020 -3.951 RESID 7 (I): H 8.247 8.247 7.862 0.385 RESID 8 (S): N 120.287 120.287 120.259 0.028 RESID 8 (S): HA 4.445 4.445 4.518 -0.073 RESID 8 (S): C 171.926 171.926 174.958 -3.032 RESID 8 (S): CA 55.522 55.522 57.903 -2.381 RESID 8 (S): CB 61.073 61.073 63.127 -2.054 RESID 8 (S): H 8.402 8.402 8.504 -0.102 RESID 9 (S): N 118.425 118.425 119.359 -0.934 RESID 9 (S): HA 4.525 4.525 4.360 0.165 RESID 9 (S): C 172.663 172.663 174.345 -1.682 RESID 9 (S): CA 55.897 55.897 59.174 -3.277 RESID 9 (S): CB 61.375 61.375 62.346 -0.971 RESID 9 (S): H 8.362 8.362 8.086 0.276 RESID 10 (T): N 115.676 115.676 113.854 1.822 RESID 10 (T): HA 4.232 4.232 4.433 -0.201 RESID 10 (T): C 173.070 173.070 175.570 -2.500 RESID 10 (T): CA 60.318 60.318 63.022 -2.704 RESID 10 (T): CB 67.205 67.205 69.063 -1.858 RESID 10 (T): H 8.274 8.274 8.178 0.096 RESID 11 (A): N 124.726 124.726 125.137 -0.411 RESID 11 (A): HA 3.987 3.987 4.144 -0.157 RESID 11 (A): C 176.825 176.825 179.390 -2.565 RESID 11 (A): CA 52.541 52.541 55.169 -2.628 RESID 11 (A): CB 15.889 15.889 18.337 -2.447 RESID 11 (A): H 8.347 8.347 8.229 0.118 RESID 12 (Q): N 117.915 117.915 117.508 0.407 RESID 12 (Q): HA 3.789 3.789 4.125 -0.336 RESID 12 (Q): C 174.697 174.697 177.531 -2.834 RESID 12 (Q): CA 55.004 55.004 57.801 -2.797 RESID 12 (Q): CB 26.225 26.225 28.638 -2.413 RESID 12 (Q): H 8.194 8.194 8.153 0.041 RESID 13 (E): N 118.510 118.510 119.265 -0.755 RESID 13 (E): HA 4.103 4.103 4.121 -0.018 RESID 13 (E): C 176.192 176.192 179.217 -3.025 RESID 13 (E): CA 56.315 56.315 58.836 -2.521 RESID 13 (E): CB 26.033 26.033 29.736 -3.704 RESID 13 (E): H 7.917 7.917 7.838 0.079 RESID 14 (R): N 118.193 118.193 119.420 -1.227 RESID 14 (R): HA 3.968 3.968 4.023 -0.055 RESID 14 (R): C 176.764 176.764 178.520 -1.756 RESID 14 (R): CA 57.283 57.283 59.118 -1.835 RESID 14 (R): CB 27.237 27.237 29.730 -2.494 RESID 14 (R): H 7.907 7.907 8.160 -0.253 RESID 15 (V): N 117.991 117.991 115.898 2.093 RESID 15 (V): HA 3.903 3.903 3.902 0.001 RESID 15 (V): C 174.922 174.922 177.598 -2.676 RESID 15 (V): CA 62.831 62.831 64.990 -2.159 RESID 15 (V): CB 28.723 28.723 31.227 -2.504 RESID 15 (V): H 7.658 7.658 7.487 0.171 RESID 16 (D): N 124.314 124.314 120.310 4.004 RESID 16 (D): HA 4.316 4.316 4.425 -0.109 RESID 16 (D): C 176.462 176.462 177.670 -1.208 RESID 16 (D): CA 55.326 55.326 57.455 -2.129 RESID 16 (D): CB 36.669 36.669 41.259 -4.590 RESID 16 (D): H 8.291 8.291 8.114 0.177 RESID 17 (L): N 120.212 120.212 119.600 0.612 RESID 17 (L): HA 4.054 4.054 4.131 -0.077 RESID 17 (L): C 177.171 177.171 178.990 -1.819 RESID 17 (L): CA 54.980 54.980 57.495 -2.515 RESID 17 (L): CB 38.845 38.845 41.239 -2.394 RESID 17 (L): H 8.172 8.172 7.565 0.607 RESID 18 (E): N 120.587 120.587 118.900 1.687 RESID 18 (E): HA 4.193 4.193 3.915 0.278 RESID 18 (E): C 175.997 175.997 178.750 -2.753 RESID 18 (E): CA 56.102 56.102 59.508 -3.406 RESID 18 (E): CB 26.072 26.072 28.803 -2.731 RESID 18 (E): H 7.876 7.876 7.828 0.048 RESID 19 (A): N 121.800 121.800 122.671 -0.871 RESID 19 (A): HA 3.791 3.791 4.104 -0.313 RESID 19 (A): C 175.708 175.708 179.667 -3.959 RESID 19 (A): CA 52.852 52.852 54.876 -2.024 RESID 19 (A): CB 14.154 14.154 18.518 -4.364 RESID 19 (A): H 7.792 7.792 7.451 0.341 RESID 20 (V): N 118.680 118.680 119.571 -0.891 RESID 20 (V): HA 3.300 3.300 3.558 -0.258 RESID 20 (V): C 176.276 176.276 177.789 -1.513 RESID 20 (V): CA 63.807 63.807 66.610 -2.803 RESID 20 (V): CB 29.551 29.551 31.635 -2.084 RESID 20 (V): H 7.712 7.712 8.132 -0.420 RESID 21 (R): N 121.935 121.935 120.165 1.770 RESID 21 (R): HA 3.995 3.995 4.057 -0.062 RESID 21 (R): C 176.828 176.828 178.656 -1.828 RESID 21 (R): CA 56.660 56.660 58.434 -1.774 RESID 21 (R): CB 27.290 27.290 29.589 -2.299 RESID 21 (R): H 8.444 8.444 8.237 0.207 RESID 22 (L): N 119.327 119.327 119.571 -0.244 RESID 22 (L): HA 3.995 3.995 4.035 -0.040 RESID 22 (L): C 175.664 175.664 178.245 -2.581 RESID 22 (L): CA 54.868 54.868 58.361 -3.493 RESID 22 (L): CB 39.135 39.135 41.695 -2.560 RESID 22 (L): H 8.248 8.248 8.060 0.188 RESID 23 (A): N 121.202 121.202 122.302 -1.100 RESID 23 (A): HA 3.735 3.735 3.928 -0.193 RESID 23 (A): C 175.492 175.492 179.696 -4.204 RESID 23 (A): CA 53.069 53.069 55.270 -2.200 RESID 23 (A): CB 14.067 14.067 17.898 -3.831 RESID 23 (A): H 8.392 8.392 8.290 0.102 RESID 24 (S): N 112.377 112.377 115.027 -2.650 RESID 24 (S): HA 4.214 4.214 4.254 -0.040 RESID 24 (S): C 174.773 174.773 176.719 -1.946 RESID 24 (S): CA 59.258 59.258 61.692 -2.434 RESID 24 (S): CB 60.149 60.149 63.251 -3.102 RESID 24 (S): H 7.690 7.690 7.823 -0.133 RESID 25 (I): N 123.886 123.886 122.500 1.386 RESID 25 (I): HA 3.842 3.842 4.005 -0.163 RESID 25 (I): C 176.487 176.487 178.163 -1.676 RESID 25 (I): CA 61.993 61.993 62.219 -0.227 RESID 25 (I): CB 35.932 35.932 36.365 -0.433 RESID 25 (I): H 7.837 7.837 7.798 0.039 RESID 26 (V): N 122.538 122.538 121.014 1.524 RESID 26 (V): HA 3.388 3.388 3.683 -0.295 RESID 26 (V): C 174.624 174.624 177.731 -3.107 RESID 26 (V): CA 64.915 64.915 67.388 -2.473 RESID 26 (V): CB 27.895 27.895 31.329 -3.434 RESID 26 (V): H 8.804 8.804 8.578 0.226 RESID 27 (D): N 120.433 120.433 120.368 0.065 RESID 27 (D): HA 4.164 4.164 4.316 -0.152 RESID 27 (D): C 174.966 174.966 178.410 -3.444 RESID 27 (D): CA 55.329 55.329 57.575 -2.246 RESID 27 (D): CB 37.854 37.854 40.668 -2.814 RESID 27 (D): H 8.719 8.719 8.520 0.199 RESID 28 (S): N 112.397 112.397 115.066 -2.669 RESID 28 (S): HA 4.073 4.073 4.209 -0.136 RESID 28 (S): C 174.405 174.405 176.614 -2.209 RESID 28 (S): CA 59.115 59.115 61.913 -2.798 RESID 28 (S): CB 60.125 60.125 63.116 -2.991 RESID 28 (S): H 7.599 7.599 8.310 -0.711 RESID 29 (R): N 123.945 123.945 122.323 1.622 RESID 29 (R): HA 4.027 4.027 3.986 0.041 RESID 29 (R): C 175.902 175.902 178.009 -2.107 RESID 29 (R): CA 54.274 54.274 57.881 -3.607 RESID 29 (R): CB 27.740 27.740 29.136 -1.396 RESID 29 (R): H 7.769 7.769 7.525 0.244 RESID 30 (L): N 121.580 121.580 120.804 0.776 RESID 30 (L): HA 3.749 3.749 3.994 -0.245 RESID 30 (L): C 177.474 177.474 179.614 -2.140 RESID 30 (L): CA 55.313 55.313 57.885 -2.572 RESID 30 (L): CB 39.029 39.029 41.840 -2.811 RESID 30 (L): H 8.665 8.665 8.305 0.360 RESID 31 (I): N 119.330 119.330 117.219 2.111 RESID 31 (I): HA 3.691 3.691 3.762 -0.071 RESID 31 (I): C 175.341 175.341 177.785 -2.444 RESID 31 (I): CA 61.512 61.512 64.028 -2.516 RESID 31 (I): CB 35.567 35.567 37.906 -2.339 RESID 31 (I): H 8.226 8.226 8.428 -0.202 RESID 32 (G): N 106.092 106.092 105.921 0.171 RESID 32 (G): C 172.413 172.413 175.166 -2.753 RESID 32 (G): CA 43.497 43.497 46.754 -3.257 RESID 32 (G): H 7.767 7.767 7.775 -0.008 RESID 33 (T): N 110.966 110.966 112.958 -1.992 RESID 33 (T): HA 4.455 4.455 4.348 0.107 RESID 33 (T): C 172.714 172.714 174.791 -2.077 RESID 33 (T): CA 60.032 60.032 62.895 -2.863 RESID 33 (T): CB 68.287 68.287 70.048 -1.761 RESID 33 (T): H 8.102 8.102 7.795 0.307 RESID 34 (G): N 110.320 110.320 110.718 -0.398 RESID 34 (G): C 170.505 170.505 173.686 -3.181 RESID 34 (G): CA 42.583 42.583 45.153 -2.570 RESID 34 (G): H 8.072 8.072 8.135 -0.063 RESID 35 (S): N 112.944 112.944 114.467 -1.523 RESID 35 (S): HA 4.385 4.385 4.810 -0.425 RESID 35 (S): C 169.537 169.537 172.496 -2.959 RESID 35 (S): CA 54.794 54.794 58.251 -3.457 RESID 35 (S): CB 62.029 62.029 66.660 -4.631 RESID 35 (S): H 7.719 7.719 7.583 0.136 RESID 36 (V): N 118.566 118.566 122.780 -4.214 RESID 36 (V): HA 4.033 4.033 4.285 -0.252 RESID 36 (V): C 169.876 169.876 173.834 -3.958 RESID 36 (V): CA 58.565 58.565 60.069 -1.504 RESID 36 (V): CB 30.952 30.952 34.039 -3.087 RESID 36 (V): H 8.490 8.490 8.461 0.029 RESID 37 (D): N 121.640 121.640 126.660 -5.020 RESID 37 (D): HA 4.802 4.802 4.880 -0.078 RESID 37 (D): C 172.806 172.806 176.597 -3.791 RESID 37 (D): CA 49.043 49.043 52.697 -3.654 RESID 37 (D): CB 40.206 40.206 43.321 -3.115 RESID 37 (D): H 7.195 7.195 8.016 -0.821 RESID 38 (E): N 120.018 120.018 121.049 -1.031 RESID 38 (E): HA 3.657 3.657 3.902 -0.245 RESID 38 (E): C 174.753 174.753 177.833 -3.080 RESID 38 (E): CA 57.492 57.492 60.387 -2.895 RESID 38 (E): CB 26.079 26.079 29.737 -3.658 RESID 38 (E): H 8.908 8.908 8.810 0.098 RESID 39 (D): N 118.668 118.668 117.875 0.793 RESID 39 (D): HA 4.246 4.246 4.464 -0.218 RESID 39 (D): C 175.393 175.393 177.396 -2.003 RESID 39 (D): CA 54.864 54.864 56.300 -1.436 RESID 39 (D): CB 36.970 36.970 40.635 -3.665 RESID 39 (D): H 8.242 8.242 8.597 -0.355 RESID 40 (F): N 119.851 119.851 116.176 3.675 RESID 40 (F): HA 4.204 4.204 4.554 -0.350 RESID 40 (F): C 174.929 174.929 174.978 -0.049 RESID 40 (F): CA 58.171 58.171 58.288 -0.117 RESID 40 (F): CB 36.833 36.833 39.773 -2.940 RESID 40 (F): H 8.037 8.037 7.822 0.215 RESID 41 (L): N 117.882 117.882 116.803 1.079 RESID 41 (L): HA 3.522 3.522 4.484 -0.962 RESID 41 (L): C 175.938 175.938 178.252 -2.314 RESID 41 (L): CA 54.860 54.860 55.181 -0.321 RESID 41 (L): CB 39.231 39.231 43.812 -4.581 RESID 41 (L): H 7.816 7.816 7.756 0.060 RESID 42 (R): N 118.360 118.360 120.535 -2.175 RESID 42 (R): HA 3.740 3.740 4.074 -0.334 RESID 42 (R): C 175.435 175.435 177.101 -1.666 RESID 42 (R): CA 56.971 56.971 59.236 -2.265 RESID 42 (R): CB 27.264 27.264 30.075 -2.811 RESID 42 (R): H 8.540 8.540 8.320 0.220 RESID 43 (E): N 114.947 114.947 116.844 -1.897 RESID 43 (E): HA 4.050 4.050 4.355 -0.305 RESID 43 (E): C 174.518 174.518 177.725 -3.207 RESID 43 (E): CA 54.571 54.571 57.202 -2.631 RESID 43 (E): CB 26.041 26.041 29.066 -3.025 RESID 43 (E): H 7.223 7.223 8.478 -1.255 RESID 44 (Q): N 114.109 114.109 117.929 -3.820 RESID 44 (Q): HA 4.106 4.106 4.266 -0.160 RESID 44 (Q): C 173.777 173.777 177.480 -3.703 RESID 44 (Q): CA 52.181 52.181 56.267 -4.086 RESID 44 (Q): CB 25.870 25.870 28.988 -3.118 RESID 44 (Q): H 7.372 7.372 7.922 -0.550 RESID 45 (I): N 117.470 117.470 116.542 0.928 RESID 45 (I): HA 3.948 3.948 3.681 0.267 RESID 45 (I): C 172.305 172.305 177.478 -5.173 RESID 45 (I): CA 58.505 58.505 64.158 -5.653 RESID 45 (I): CB 35.700 35.700 37.495 -1.795 RESID 45 (I): H 7.235 7.235 7.480 -0.245 RESID 46 (R): N 122.996 122.996 115.812 7.184 RESID 46 (R): HA 4.190 4.190 4.007 0.183 RESID 46 (R): C 172.992 172.992 175.405 -2.413 RESID 46 (R): CA 53.761 53.761 58.026 -4.266 RESID 46 (R): CB 27.952 27.952 28.533 -0.581 RESID 46 (R): H 8.336 8.336 8.643 -0.307 RESID 47 (D): N 118.676 118.676 116.111 2.565 RESID 47 (D): HA 4.448 4.448 4.665 -0.217 RESID 47 (D): C 172.520 172.520 174.741 -2.221 RESID 47 (D): CA 51.890 51.890 54.250 -2.360 RESID 47 (D): CB 37.657 37.657 42.834 -5.176 RESID 47 (D): H 8.313 8.313 8.057 0.256 RESID 48 (A): N 120.922 120.922 122.893 -1.971 RESID 48 (A): HA 4.369 4.369 4.668 -0.299 RESID 48 (A): C 174.295 174.295 177.514 -3.219 RESID 48 (A): CA 49.637 49.637 51.610 -1.973 RESID 48 (A): CB 16.214 16.214 19.671 -3.457 RESID 48 (A): H 7.824 7.824 7.298 0.526 RESID 49 (R): N 118.644 118.644 119.908 -1.264 RESID 49 (R): HA 4.342 4.342 4.016 0.326 RESID 49 (R): C 172.504 172.504 176.383 -3.879 RESID 49 (R): CA 53.909 53.909 57.647 -3.738 RESID 49 (R): CB 28.343 28.343 30.473 -2.130 RESID 49 (R): H 7.911 7.911 8.646 -0.735 RESID 50 (Y): N 119.470 119.470 114.300 5.170 RESID 50 (Y): HA 5.291 5.291 5.004 0.287 RESID 50 (Y): C 170.470 170.470 174.299 -3.829 RESID 50 (Y): CA 53.268 53.268 55.249 -1.981 RESID 50 (Y): CB 39.513 39.513 40.450 -0.937 RESID 50 (Y): H 7.639 7.639 7.928 -0.289 RESID 51 (A): N 127.418 127.418 125.343 2.075 RESID 51 (A): HA 5.221 5.221 5.025 0.196 RESID 51 (A): C 171.328 171.328 175.341 -4.013 RESID 51 (A): CA 47.433 47.433 50.542 -3.109 RESID 51 (A): CB 20.312 20.312 21.467 -1.155 RESID 51 (A): H 8.222 8.222 8.745 -0.523 RESID 52 (V): N 117.832 117.832 122.042 -4.210 RESID 52 (V): HA 4.667 4.667 5.149 -0.482 RESID 52 (V): C 172.436 172.436 174.278 -1.842 RESID 52 (V): CA 57.757 57.757 61.221 -3.464 RESID 52 (V): CB 32.103 32.103 36.564 -4.461 RESID 52 (V): H 8.753 8.753 9.011 -0.258 RESID 53 (I): N 128.027 128.027 125.310 2.717 RESID 53 (I): HA 4.842 4.842 4.577 0.265 RESID 53 (I): C 172.110 172.110 174.202 -2.092 RESID 53 (I): CA 56.753 56.753 59.392 -2.639 RESID 53 (I): CB 37.159 37.159 41.064 -3.905 RESID 53 (I): H 9.261 9.261 8.964 0.297 RESID 54 (R): N 127.885 127.885 127.520 0.365 RESID 54 (R): HA 4.753 4.753 4.700 0.053 RESID 54 (R): C 172.285 172.285 174.382 -2.097 RESID 54 (R): CA 52.260 52.260 53.695 -1.435 RESID 54 (R): CB 27.892 27.892 30.520 -2.628 RESID 54 (R): H 8.686 8.686 8.695 -0.009 RESID 55 (I): N 129.907 129.907 123.827 6.080 RESID 55 (I): HA 4.153 4.153 4.380 -0.227 RESID 55 (I): CA 55.595 55.595 58.030 -2.435 RESID 55 (I): CB 37.613 37.613 39.003 -1.390 RESID 55 (I): H 9.292 9.292 8.265 1.027 RESID 56 (P): HA 4.192 4.192 4.321 -0.129 RESID 56 (P): C 174.787 174.787 177.690 -2.903 RESID 56 (P): CA 61.734 61.734 64.151 -2.417 RESID 56 (P): CB 28.913 28.913 31.835 -2.922 RESID 57 (G): N 111.828 111.828 111.524 0.304 RESID 57 (G): C 171.039 171.039 173.552 -2.513 RESID 57 (G): CA 42.817 42.817 44.921 -2.104 RESID 57 (G): H 8.708 8.708 8.885 -0.177 RESID 58 (Q): N 118.457 118.457 119.817 -1.360 RESID 58 (Q): HA 4.900 4.900 4.864 0.036 RESID 58 (Q): CA 50.272 50.272 53.005 -2.732 RESID 58 (Q): CB 27.154 27.154 29.820 -2.666 RESID 58 (Q): H 7.909 7.909 7.586 0.323 RESID 59 (P): HA 4.436 4.436 4.419 0.017 RESID 59 (P): C 174.607 174.607 176.491 -1.884 RESID 59 (P): CA 60.055 60.055 62.683 -2.628 RESID 59 (P): CB 29.177 29.177 32.212 -3.035 RESID 60 (V): N 122.695 122.695 121.358 1.337 RESID 60 (V): HA 3.955 3.955 4.079 -0.124 RESID 60 (V): C 172.403 172.403 174.955 -2.552 RESID 60 (V): CA 60.895 60.895 62.804 -1.909 RESID 60 (V): CB 29.642 29.642 32.597 -2.955 RESID 60 (V): H 8.364 8.364 8.220 0.144 RESID 61 (V): N 126.097 126.097 129.026 -2.929 RESID 61 (V): HA 4.300 4.300 4.439 -0.139 RESID 61 (V): C 170.891 170.891 174.460 -3.569 RESID 61 (V): CA 58.814 58.814 61.353 -2.539 RESID 61 (V): CB 31.198 31.198 34.607 -3.409 RESID 61 (V): H 8.023 8.023 8.289 -0.266 RESID 62 (E): N 126.097 126.097 125.495 0.602 RESID 62 (E): HA 5.159 5.159 5.021 0.138 RESID 62 (E): C 172.252 172.252 175.387 -3.135 RESID 62 (E): CA 51.540 51.540 55.279 -3.739 RESID 62 (E): CB 30.300 30.300 32.618 -2.318 RESID 62 (E): H 8.591 8.591 8.444 0.147 RESID 63 (V): N 120.374 120.374 123.921 -3.547 RESID 63 (V): HA 4.393 4.393 4.125 0.268 RESID 63 (V): C 171.040 171.040 176.546 -5.506 RESID 63 (V): CA 57.833 57.833 61.849 -4.016 RESID 63 (V): CB 32.577 32.577 32.987 -0.410 RESID 63 (V): H 8.732 8.732 8.871 -0.139 RESID 64 (G): N 109.935 109.935 114.291 -4.356 RESID 64 (G): C 171.656 171.656 173.789 -2.133 RESID 64 (G): CA 41.177 41.177 46.194 -5.017 RESID 64 (G): H 8.259 8.259 8.450 -0.191 RESID 65 (T): N 115.478 115.478 116.465 -0.987 RESID 65 (T): HA 4.342 4.342 4.341 0.001 RESID 65 (T): C 170.663 170.663 172.840 -2.177 RESID 65 (T): CA 58.357 58.357 60.166 -1.809 RESID 65 (T): CB 67.923 67.923 71.946 -4.023 RESID 65 (T): H 8.123 8.123 7.565 0.558 RESID 66 (K): N 130.775 130.775 124.447 6.328 RESID 66 (K): HA 2.930 2.930 4.194 -1.264 RESID 66 (K): CA 52.190 52.190 54.830 -2.640 RESID 66 (K): CB 29.690 29.690 32.726 -3.036 RESID 66 (K): H 8.472 8.472 8.164 0.308 RESID 67 (P): HA 4.411 4.411 4.560 -0.149 RESID 67 (P): C 173.211 173.211 177.118 -3.907 RESID 67 (P): CA 59.566 59.566 62.374 -2.808 RESID 67 (P): CB 29.403 29.403 32.763 -3.360 RESID 68 (T): N 111.983 111.983 114.960 -2.977 RESID 68 (T): HA 4.277 4.277 4.229 0.048 RESID 68 (T): C 171.720 171.720 175.485 -3.765 RESID 68 (T): CA 58.193 58.193 62.736 -4.543 RESID 68 (T): CB 67.723 67.723 69.167 -1.444 RESID 68 (T): H 8.091 8.091 8.153 -0.062 RESID 69 (G): N 109.918 109.918 108.932 0.986 RESID 69 (G): C 170.783 170.783 174.282 -3.499 RESID 69 (G): CA 42.056 42.056 44.707 -2.651 RESID 69 (G): H 8.119 8.119 7.994 0.125 RESID 70 (D): N 123.294 123.294 124.878 -1.584 RESID 70 (D): HA 4.549 4.549 4.859 -0.310 RESID 70 (D): C 173.651 173.651 175.040 -1.389 RESID 70 (D): CA 51.861 51.861 54.766 -2.905 RESID 70 (D): CB 37.733 37.733 39.629 -1.896 RESID 70 (D): H 8.444 8.444 8.682 -0.238 RESID 71 (V): N 117.772 117.772 114.442 3.330 RESID 71 (V): HA 4.707 4.707 5.146 -0.439 RESID 71 (V): C 172.992 172.992 174.333 -1.341 RESID 71 (V): CA 57.376 57.376 59.069 -1.693 RESID 71 (V): CB 33.022 33.022 35.385 -2.363 RESID 71 (V): H 8.173 8.173 7.784 0.389 RESID 72 (L): N 123.435 123.435 123.319 0.116 RESID 72 (L): HA 4.636 4.636 4.525 0.111 RESID 72 (L): C 173.189 173.189 176.187 -2.998 RESID 72 (L): CA 51.207 51.207 54.465 -3.258 RESID 72 (L): CB 41.638 41.638 42.967 -1.329 RESID 72 (L): H 8.859 8.859 8.902 -0.043 RESID 73 (Q): N 119.520 119.520 121.673 -2.153 RESID 73 (Q): HA 5.345 5.345 5.147 0.198 RESID 73 (Q): C 172.249 172.249 175.783 -3.534 RESID 73 (Q): CA 51.333 51.333 54.482 -3.149 RESID 73 (Q): CB 29.770 29.770 31.137 -1.367 RESID 73 (Q): H 9.196 9.196 8.329 0.867 RESID 74 (G): N 113.513 113.513 111.929 1.584 RESID 74 (G): C 169.072 169.072 172.014 -2.942 RESID 74 (G): CA 41.297 41.297 44.031 -2.734 RESID 74 (G): H 9.373 9.373 9.124 0.249 RESID 75 (R): N 122.479 122.479 123.816 -1.337 RESID 75 (R): HA 5.502 5.502 5.287 0.215 RESID 75 (R): C 172.348 172.348 174.015 -1.667 RESID 75 (R): CA 51.758 51.758 55.757 -3.999 RESID 75 (R): CB 31.818 31.818 33.954 -2.136 RESID 75 (R): H 8.615 8.615 8.340 0.275 RESID 76 (A): N 122.346 122.346 128.063 -5.717 RESID 76 (A): HA 4.536 4.536 4.780 -0.244 RESID 76 (A): C 172.704 172.704 175.087 -2.383 RESID 76 (A): CA 49.027 49.027 51.194 -2.167 RESID 76 (A): CB 20.025 20.025 22.910 -2.885 RESID 76 (A): H 8.590 8.590 9.151 -0.561 RESID 77 (T): N 116.961 116.961 116.645 0.316 RESID 77 (T): HA 4.988 4.988 5.172 -0.184 RESID 77 (T): C 172.800 172.800 175.027 -2.227 RESID 77 (T): CA 58.344 58.344 61.505 -3.161 RESID 77 (T): CB 67.712 67.712 70.362 -2.650 RESID 77 (T): H 8.491 8.491 8.285 0.206 RESID 78 (G): N 111.103 111.103 112.930 -1.827 RESID 78 (G): C 172.567 172.567 174.988 -2.421 RESID 78 (G): CA 41.309 41.309 43.794 -2.485 RESID 78 (G): H 8.649 8.649 8.685 -0.036 RESID 79 (E): N 123.423 123.423 119.474 3.949 RESID 79 (E): HA 3.996 3.996 4.351 -0.355 RESID 79 (E): C 175.466 175.466 177.045 -1.579 RESID 79 (E): CA 55.459 55.459 57.896 -2.437 RESID 79 (E): CB 26.067 26.067 29.411 -3.344 RESID 79 (E): H 10.375 10.375 8.818 1.557 RESID 80 (E): N 113.846 113.846 117.176 -3.330 RESID 80 (E): HA 4.358 4.358 4.446 -0.088 RESID 80 (E): C 173.293 173.293 176.981 -3.688 RESID 80 (E): CA 51.776 51.776 55.952 -4.176 RESID 80 (E): CB 24.731 24.731 29.632 -4.901 RESID 80 (E): H 7.679 7.679 8.453 -0.774 RESID 81 (G): N 105.493 105.493 109.158 -3.665 RESID 81 (G): C 170.427 170.427 174.329 -3.902 RESID 81 (G): CA 42.612 42.612 45.228 -2.616 RESID 81 (G): H 7.476 7.476 7.757 -0.281 RESID 82 (E): N 122.160 122.160 119.649 2.511 RESID 82 (E): HA 4.954 4.954 4.457 0.497 RESID 82 (E): C 171.004 171.004 175.383 -4.379 RESID 82 (E): CA 51.321 51.321 55.438 -4.117 RESID 82 (E): CB 26.066 26.066 31.338 -5.272 RESID 82 (E): H 9.585 9.585 8.050 1.535 RESID 83 (T): N 114.756 114.756 116.296 -1.540 RESID 83 (T): HA 4.990 4.990 5.127 -0.137 RESID 83 (T): C 170.909 170.909 173.377 -2.468 RESID 83 (T): CA 57.957 57.957 62.107 -4.150 RESID 83 (T): CB 68.271 68.271 71.216 -2.945 RESID 83 (T): H 8.490 8.490 8.423 0.067 RESID 84 (V): N 122.639 122.639 125.834 -3.195 RESID 84 (V): HA 4.655 4.655 4.631 0.024 RESID 84 (V): C 170.962 170.962 173.751 -2.789 RESID 84 (V): CA 58.297 58.297 60.834 -2.537 RESID 84 (V): CB 32.224 32.224 34.442 -2.218 RESID 84 (V): H 9.001 9.001 9.080 -0.079 RESID 85 (L): N 129.903 129.903 128.428 1.475 RESID 85 (L): HA 5.392 5.392 5.472 -0.080 RESID 85 (L): C 172.346 172.346 174.567 -2.221 RESID 85 (L): CA 50.797 50.797 53.180 -2.383 RESID 85 (L): CB 42.515 42.515 46.692 -4.177 RESID 85 (L): H 8.610 8.610 9.003 -0.393 RESID 86 (V): N 122.778 122.778 124.159 -1.381 RESID 86 (V): HA 5.041 5.041 4.883 0.158 RESID 86 (V): C 172.570 172.570 174.466 -1.896 RESID 86 (V): CA 57.200 57.200 61.282 -4.082 RESID 86 (V): CB 32.275 32.275 35.618 -3.343 RESID 86 (V): H 9.228 9.228 9.115 0.113 RESID 87 (E): N 120.437 120.437 126.318 -5.881 RESID 87 (E): HA 5.731 5.731 5.564 0.167 RESID 87 (E): C 172.267 172.267 175.100 -2.833 RESID 87 (E): CA 51.349 51.349 54.432 -3.083 RESID 87 (E): CB 31.124 31.124 33.870 -2.746 RESID 87 (E): H 8.851 8.851 9.239 -0.388 RESID 88 (E): N 118.525 118.525 122.001 -3.476 RESID 88 (E): HA 5.001 5.001 4.780 0.221 RESID 88 (E): CA 49.917 49.917 53.130 -3.213 RESID 88 (E): CB 29.947 29.947 32.944 -2.998 RESID 88 (E): H 8.380 8.380 8.665 -0.285 RESID 89 (P): HA 4.529 4.529 4.423 0.106 RESID 89 (P): C 172.774 172.774 176.581 -3.807 RESID 89 (P): CA 60.381 60.381 63.193 -2.812 RESID 89 (P): CB 29.334 29.334 32.121 -2.787 N HA C CA CB H RESID 3 (E): 2.392 -0.164 -1.773 -1.909 -4.010 0.918 RESID 4 (T): 1.424 -0.177 -3.278 -2.983 -2.650 -0.282 RESID 5 (R): 1.947 -0.217 -2.361 -2.336 -1.620 0.132 RESID 6 (T): 1.299 0.146 -1.753 -3.779 -0.684 0.147 RESID 7 (I): 1.659 -0.125 -3.055 -1.831 -3.951 0.385 RESID 8 (S): 0.028 -0.073 -3.032 -2.381 -2.054 -0.102 RESID 9 (S): -0.934 0.165 -1.682 -3.277 -0.971 0.276 RESID 10 (T): 1.822 -0.201 -2.500 -2.704 -1.858 0.096 RESID 11 (A): -0.411 -0.157 -2.565 -2.628 -2.447 0.118 RESID 12 (Q): 0.407 -0.336 -2.834 -2.797 -2.413 0.041 RESID 13 (E): -0.755 -0.018 -3.025 -2.521 -3.704 0.079 RESID 14 (R): -1.227 -0.055 -1.756 -1.835 -2.494 -0.253 RESID 15 (V): 2.093 0.001 -2.676 -2.159 -2.504 0.171 RESID 16 (D): 4.004 -0.109 -1.208 -2.129 -4.590 0.177 RESID 17 (L): 0.612 -0.077 -1.819 -2.515 -2.394 0.607 RESID 18 (E): 1.687 0.278 -2.753 -3.406 -2.731 0.048 RESID 19 (A): -0.871 -0.313 -3.959 -2.024 -4.364 0.341 RESID 20 (V): -0.891 -0.258 -1.513 -2.803 -2.084 -0.420 RESID 21 (R): 1.770 -0.062 -1.828 -1.774 -2.299 0.207 RESID 22 (L): -0.244 -0.040 -2.581 -3.493 -2.560 0.188 RESID 23 (A): -1.100 -0.193 -4.204 -2.200 -3.831 0.102 RESID 24 (S): -2.650 -0.040 -1.946 -2.434 -3.102 -0.133 RESID 25 (I): 1.386 -0.163 -1.676 -0.227 -0.433 0.039 RESID 26 (V): 1.524 -0.295 -3.107 -2.473 -3.434 0.226 RESID 27 (D): 0.065 -0.152 -3.444 -2.246 -2.814 0.199 RESID 28 (S): -2.669 -0.136 -2.209 -2.798 -2.991 -0.711 RESID 29 (R): 1.622 0.041 -2.107 -3.607 -1.396 0.244 RESID 30 (L): 0.776 -0.245 -2.140 -2.572 -2.811 0.360 RESID 31 (I): 2.111 -0.071 -2.444 -2.516 -2.339 -0.202 RESID 32 (G): 0.171 ----- -2.753 -3.257 ----- -0.008 RESID 33 (T): -1.992 0.107 -2.077 -2.863 -1.761 0.307 RESID 34 (G): -0.398 ----- -3.181 -2.570 ----- -0.063 RESID 35 (S): -1.523 -0.425 -2.959 -3.457 -4.631 0.136 RESID 36 (V): -4.214 -0.252 -3.958 -1.504 -3.087 0.029 RESID 37 (D): -5.020 -0.078 -3.791 -3.654 -3.115 -0.821 RESID 38 (E): -1.031 -0.245 -3.080 -2.895 -3.658 0.098 RESID 39 (D): 0.793 -0.218 -2.003 -1.436 -3.665 -0.355 RESID 40 (F): 3.675 -0.350 -0.049 -0.117 -2.940 0.215 RESID 41 (L): 1.079 -0.962 -2.314 -0.321 -4.581 0.060 RESID 42 (R): -2.175 -0.334 -1.666 -2.265 -2.811 0.220 RESID 43 (E): -1.897 -0.305 -3.207 -2.631 -3.025 -1.255 RESID 44 (Q): -3.820 -0.160 -3.703 -4.086 -3.118 -0.550 RESID 45 (I): 0.928 0.267 -5.173 -5.653 -1.795 -0.245 RESID 46 (R): 7.184 0.183 -2.413 -4.266 -0.581 -0.307 RESID 47 (D): 2.565 -0.217 -2.221 -2.360 -5.176 0.256 RESID 48 (A): -1.971 -0.299 -3.219 -1.973 -3.457 0.526 RESID 49 (R): -1.264 0.326 -3.879 -3.738 -2.130 -0.735 RESID 50 (Y): 5.170 0.287 -3.829 -1.981 -0.937 -0.289 RESID 51 (A): 2.075 0.196 -4.013 -3.109 -1.155 -0.523 RESID 52 (V): -4.210 -0.482 -1.842 -3.464 -4.461 -0.258 RESID 53 (I): 2.717 0.265 -2.092 -2.639 -3.905 0.297 RESID 54 (R): 0.365 0.053 -2.097 -1.435 -2.628 -0.009 RESID 55 (I): 6.080 -0.227 ----- -2.435 -1.390 1.027 RESID 56 (P): ----- -0.129 -2.903 -2.417 -2.922 ----- RESID 57 (G): 0.304 ----- -2.513 -2.104 ----- -0.177 RESID 58 (Q): -1.360 0.036 ----- -2.732 -2.666 0.323 RESID 59 (P): ----- 0.017 -1.884 -2.628 -3.035 ----- RESID 60 (V): 1.337 -0.124 -2.552 -1.909 -2.955 0.144 RESID 61 (V): -2.929 -0.139 -3.569 -2.539 -3.409 -0.266 RESID 62 (E): 0.602 0.138 -3.135 -3.739 -2.318 0.147 RESID 63 (V): -3.547 0.268 -5.506 -4.016 -0.410 -0.139 RESID 64 (G): -4.356 ----- -2.133 -5.017 ----- -0.191 RESID 65 (T): -0.987 0.001 -2.177 -1.809 -4.023 0.558 RESID 66 (K): 6.328 -1.264 ----- -2.640 -3.036 0.308 RESID 67 (P): ----- -0.149 -3.907 -2.808 -3.360 ----- RESID 68 (T): -2.977 0.048 -3.765 -4.543 -1.444 -0.062 RESID 69 (G): 0.986 ----- -3.499 -2.651 ----- 0.125 RESID 70 (D): -1.584 -0.310 -1.389 -2.905 -1.896 -0.238 RESID 71 (V): 3.330 -0.439 -1.341 -1.693 -2.363 0.389 RESID 72 (L): 0.116 0.111 -2.998 -3.258 -1.329 -0.043 RESID 73 (Q): -2.153 0.198 -3.534 -3.149 -1.367 0.867 RESID 74 (G): 1.584 ----- -2.942 -2.734 ----- 0.249 RESID 75 (R): -1.337 0.215 -1.667 -3.999 -2.136 0.275 RESID 76 (A): -5.717 -0.244 -2.383 -2.167 -2.885 -0.561 RESID 77 (T): 0.316 -0.184 -2.227 -3.161 -2.650 0.206 RESID 78 (G): -1.827 ----- -2.421 -2.485 ----- -0.036 RESID 79 (E): 3.949 -0.355 -1.579 -2.437 -3.344 1.557 RESID 80 (E): -3.330 -0.088 -3.688 -4.176 -4.901 -0.774 RESID 81 (G): -3.665 ----- -3.902 -2.616 ----- -0.281 RESID 82 (E): 2.511 0.497 -4.379 -4.117 -5.272 1.535 RESID 83 (T): -1.540 -0.137 -2.468 -4.150 -2.945 0.067 RESID 84 (V): -3.195 0.024 -2.789 -2.537 -2.218 -0.079 RESID 85 (L): 1.475 -0.080 -2.221 -2.383 -4.177 -0.393 RESID 86 (V): -1.381 0.158 -1.896 -4.082 -3.343 0.113 RESID 87 (E): -5.881 0.167 -2.833 -3.083 -2.746 -0.388 RESID 88 (E): -3.476 0.221 ----- -3.213 -2.998 -0.285 RESID 89 (P): ----- 0.106 -3.807 -2.812 -2.787 ----- DATA CS_STAT_INFO N RMS: 2.647 ppm Count: 84 Average Difference: 0.090 +/- 2.662 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 96 Average Difference: 0.061 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 2.850 ppm Count: 84 Average Difference: 2.695 +/- 0.932 ppm DATA CS_STAT_INFO CA RMS: 2.912 ppm Count: 88 Average Difference: 2.759 +/- 0.938 ppm DATA CS_STAT_INFO CB RMS: 2.965 ppm Count: 80 Average Difference: 2.759 +/- 1.092 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 84 Average Difference: -0.047 +/- 0.445 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.963 115.963 115.828 0.135 RESID 2 (S): HA 4.408 4.408 4.683 -0.275 RESID 2 (S): C 171.788 171.788 174.841 -3.053 RESID 2 (S): CA 55.870 55.870 57.728 -1.858 RESID 2 (S): CB 61.022 61.022 64.029 -3.007 RESID 2 (S): H 8.661 8.661 8.297 0.364 RESID 3 (E): N 122.941 122.941 121.480 1.461 RESID 3 (E): HA 4.320 4.320 4.384 -0.064 RESID 3 (E): C 173.817 173.817 175.102 -1.285 RESID 3 (E): CA 53.954 53.954 56.693 -2.739 RESID 3 (E): CB 26.837 26.837 30.093 -3.256 RESID 3 (E): H 8.706 8.706 8.457 0.249 RESID 4 (T): N 116.182 116.182 116.320 -0.138 RESID 4 (T): HA 4.233 4.233 4.390 -0.157 RESID 4 (T): C 171.719 171.719 173.246 -1.527 RESID 4 (T): CA 59.414 59.414 61.792 -2.378 RESID 4 (T): CB 67.009 67.009 70.049 -3.040 RESID 4 (T): H 8.165 8.165 8.143 0.022 RESID 5 (R): N 124.184 124.184 124.932 -0.748 RESID 5 (R): HA 4.360 4.360 4.272 0.088 RESID 5 (R): C 173.520 173.520 176.494 -2.974 RESID 5 (R): CA 53.343 53.343 56.136 -2.793 RESID 5 (R): CB 28.165 28.165 30.610 -2.445 RESID 5 (R): H 8.354 8.354 8.373 -0.019 RESID 6 (T): N 116.652 116.652 117.016 -0.364 RESID 6 (T): HA 4.263 4.263 4.410 -0.147 RESID 6 (T): C 171.784 171.784 174.411 -2.627 RESID 6 (T): CA 59.218 59.218 61.751 -2.533 RESID 6 (T): CB 67.213 67.213 69.769 -2.556 RESID 6 (T): H 8.224 8.224 8.379 -0.155 RESID 7 (I): N 123.882 123.882 122.168 1.714 RESID 7 (I): HA 4.138 4.138 4.451 -0.313 RESID 7 (I): C 173.572 173.572 175.202 -1.630 RESID 7 (I): CA 58.482 58.482 60.973 -2.491 RESID 7 (I): CB 36.069 36.069 39.643 -3.574 RESID 7 (I): H 8.247 8.247 8.329 -0.082 RESID 8 (S): N 120.287 120.287 121.253 -0.966 RESID 8 (S): HA 4.445 4.445 4.820 -0.375 RESID 8 (S): C 171.926 171.926 174.625 -2.699 RESID 8 (S): CA 55.522 55.522 57.193 -1.671 RESID 8 (S): CB 61.073 61.073 65.998 -4.925 RESID 8 (S): H 8.402 8.402 8.604 -0.202 RESID 9 (S): N 118.425 118.425 121.414 -2.989 RESID 9 (S): HA 4.525 4.525 4.286 0.239 RESID 9 (S): C 172.663 172.663 174.489 -1.826 RESID 9 (S): CA 55.897 55.897 59.511 -3.614 RESID 9 (S): CB 61.375 61.375 62.603 -1.228 RESID 9 (S): H 8.362 8.362 9.093 -0.731 RESID 10 (T): N 115.676 115.676 110.213 5.463 RESID 10 (T): HA 4.232 4.232 4.471 -0.239 RESID 10 (T): C 173.070 173.070 175.529 -2.459 RESID 10 (T): CA 60.318 60.318 62.971 -2.654 RESID 10 (T): CB 67.205 67.205 70.062 -2.857 RESID 10 (T): H 8.274 8.274 7.314 0.960 RESID 11 (A): N 124.726 124.726 124.548 0.178 RESID 11 (A): HA 3.987 3.987 4.181 -0.194 RESID 11 (A): C 176.825 176.825 179.430 -2.605 RESID 11 (A): CA 52.541 52.541 54.593 -2.052 RESID 11 (A): CB 15.889 15.889 18.221 -2.332 RESID 11 (A): H 8.347 8.347 8.229 0.118 RESID 12 (Q): N 117.915 117.915 117.147 0.768 RESID 12 (Q): HA 3.789 3.789 4.214 -0.425 RESID 12 (Q): C 174.697 174.697 177.263 -2.566 RESID 12 (Q): CA 55.004 55.004 57.423 -2.419 RESID 12 (Q): CB 26.225 26.225 28.840 -2.615 RESID 12 (Q): H 8.194 8.194 8.067 0.127 RESID 13 (E): N 118.510 118.510 119.461 -0.951 RESID 13 (E): HA 4.103 4.103 4.166 -0.063 RESID 13 (E): C 176.192 176.192 179.215 -3.023 RESID 13 (E): CA 56.315 56.315 58.725 -2.410 RESID 13 (E): CB 26.033 26.033 29.827 -3.794 RESID 13 (E): H 7.917 7.917 7.925 -0.008 RESID 14 (R): N 118.193 118.193 120.179 -1.986 RESID 14 (R): HA 3.968 3.968 4.074 -0.106 RESID 14 (R): C 176.764 176.764 178.512 -1.748 RESID 14 (R): CA 57.283 57.283 59.053 -1.770 RESID 14 (R): CB 27.237 27.237 29.382 -2.145 RESID 14 (R): H 7.907 7.907 8.225 -0.318 RESID 15 (V): N 117.991 117.991 114.895 3.096 RESID 15 (V): HA 3.903 3.903 4.053 -0.150 RESID 15 (V): C 174.922 174.922 177.632 -2.710 RESID 15 (V): CA 62.831 62.831 64.685 -1.854 RESID 15 (V): CB 28.723 28.723 31.391 -2.668 RESID 15 (V): H 7.658 7.658 7.553 0.105 RESID 16 (D): N 124.314 124.314 121.321 2.993 RESID 16 (D): HA 4.316 4.316 4.455 -0.139 RESID 16 (D): C 176.462 176.462 177.785 -1.323 RESID 16 (D): CA 55.326 55.326 57.213 -1.887 RESID 16 (D): CB 36.669 36.669 41.458 -4.789 RESID 16 (D): H 8.291 8.291 8.010 0.281 RESID 17 (L): N 120.212 120.212 119.063 1.149 RESID 17 (L): HA 4.054 4.054 4.116 -0.062 RESID 17 (L): C 177.171 177.171 179.063 -1.892 RESID 17 (L): CA 54.980 54.980 57.658 -2.678 RESID 17 (L): CB 38.845 38.845 41.213 -2.368 RESID 17 (L): H 8.172 8.172 7.549 0.623 RESID 18 (E): N 120.587 120.587 119.467 1.120 RESID 18 (E): HA 4.193 4.193 4.039 0.154 RESID 18 (E): C 175.997 175.997 178.631 -2.634 RESID 18 (E): CA 56.102 56.102 59.272 -3.170 RESID 18 (E): CB 26.072 26.072 28.872 -2.800 RESID 18 (E): H 7.876 7.876 7.827 0.049 RESID 19 (A): N 121.800 121.800 123.295 -1.495 RESID 19 (A): HA 3.791 3.791 4.143 -0.352 RESID 19 (A): C 175.708 175.708 179.763 -4.055 RESID 19 (A): CA 52.852 52.852 55.064 -2.212 RESID 19 (A): CB 14.154 14.154 18.338 -4.184 RESID 19 (A): H 7.792 7.792 7.578 0.214 RESID 20 (V): N 118.680 118.680 118.933 -0.253 RESID 20 (V): HA 3.300 3.300 3.689 -0.389 RESID 20 (V): C 176.276 176.276 178.033 -1.757 RESID 20 (V): CA 63.807 63.807 66.330 -2.523 RESID 20 (V): CB 29.551 29.551 30.939 -1.387 RESID 20 (V): H 7.712 7.712 8.087 -0.375 RESID 21 (R): N 121.935 121.935 121.057 0.878 RESID 21 (R): HA 3.995 3.995 4.081 -0.086 RESID 21 (R): C 176.828 176.828 178.754 -1.926 RESID 21 (R): CA 56.660 56.660 58.560 -1.900 RESID 21 (R): CB 27.290 27.290 29.531 -2.241 RESID 21 (R): H 8.444 8.444 8.256 0.188 RESID 22 (L): N 119.327 119.327 119.541 -0.214 RESID 22 (L): HA 3.995 3.995 4.092 -0.097 RESID 22 (L): C 175.664 175.664 178.610 -2.946 RESID 22 (L): CA 54.868 54.868 58.140 -3.272 RESID 22 (L): CB 39.135 39.135 41.573 -2.438 RESID 22 (L): H 8.248 8.248 8.114 0.134 RESID 23 (A): N 121.202 121.202 122.220 -1.018 RESID 23 (A): HA 3.735 3.735 3.919 -0.184 RESID 23 (A): C 175.492 175.492 179.443 -3.951 RESID 23 (A): CA 53.069 53.069 55.318 -2.249 RESID 23 (A): CB 14.067 14.067 17.974 -3.908 RESID 23 (A): H 8.392 8.392 8.617 -0.225 RESID 24 (S): N 112.377 112.377 114.969 -2.592 RESID 24 (S): HA 4.214 4.214 4.272 -0.058 RESID 24 (S): C 174.773 174.773 176.400 -1.627 RESID 24 (S): CA 59.258 59.258 62.470 -3.212 RESID 24 (S): CB 60.149 60.149 63.032 -2.883 RESID 24 (S): H 7.690 7.690 8.066 -0.376 RESID 25 (I): N 123.886 123.886 122.135 1.751 RESID 25 (I): HA 3.842 3.842 3.996 -0.154 RESID 25 (I): C 176.487 176.487 178.201 -1.714 RESID 25 (I): CA 61.993 61.993 62.447 -0.454 RESID 25 (I): CB 35.932 35.932 36.466 -0.534 RESID 25 (I): H 7.837 7.837 7.963 -0.126 RESID 26 (V): N 122.538 122.538 121.367 1.171 RESID 26 (V): HA 3.388 3.388 3.707 -0.319 RESID 26 (V): C 174.624 174.624 178.052 -3.428 RESID 26 (V): CA 64.915 64.915 67.398 -2.483 RESID 26 (V): CB 27.895 27.895 31.293 -3.398 RESID 26 (V): H 8.804 8.804 8.676 0.128 RESID 27 (D): N 120.433 120.433 121.059 -0.626 RESID 27 (D): HA 4.164 4.164 4.334 -0.170 RESID 27 (D): C 174.966 174.966 178.953 -3.987 RESID 27 (D): CA 55.329 55.329 57.840 -2.511 RESID 27 (D): CB 37.854 37.854 39.938 -2.084 RESID 27 (D): H 8.719 8.719 8.676 0.043 RESID 28 (S): N 112.397 112.397 114.680 -2.283 RESID 28 (S): HA 4.073 4.073 4.231 -0.158 RESID 28 (S): C 174.405 174.405 175.729 -1.324 RESID 28 (S): CA 59.115 59.115 61.571 -2.456 RESID 28 (S): CB 60.125 60.125 63.153 -3.028 RESID 28 (S): H 7.599 7.599 8.180 -0.581 RESID 29 (R): N 123.945 123.945 121.597 2.348 RESID 29 (R): HA 4.027 4.027 4.000 0.027 RESID 29 (R): C 175.902 175.902 178.113 -2.211 RESID 29 (R): CA 54.274 54.274 57.728 -3.454 RESID 29 (R): CB 27.740 27.740 29.275 -1.535 RESID 29 (R): H 7.769 7.769 7.597 0.172 RESID 30 (L): N 121.580 121.580 120.969 0.611 RESID 30 (L): HA 3.749 3.749 4.009 -0.260 RESID 30 (L): C 177.474 177.474 179.642 -2.168 RESID 30 (L): CA 55.313 55.313 57.898 -2.585 RESID 30 (L): CB 39.029 39.029 41.955 -2.926 RESID 30 (L): H 8.665 8.665 8.259 0.406 RESID 31 (I): N 119.330 119.330 118.145 1.185 RESID 31 (I): HA 3.691 3.691 3.818 -0.127 RESID 31 (I): C 175.341 175.341 177.490 -2.149 RESID 31 (I): CA 61.512 61.512 64.075 -2.563 RESID 31 (I): CB 35.567 35.567 37.557 -1.990 RESID 31 (I): H 8.226 8.226 8.614 -0.388 RESID 32 (G): N 106.092 106.092 107.838 -1.746 RESID 32 (G): C 172.413 172.413 175.190 -2.777 RESID 32 (G): CA 43.497 43.497 46.825 -3.328 RESID 32 (G): H 7.767 7.767 7.724 0.043 RESID 33 (T): N 110.966 110.966 113.733 -2.767 RESID 33 (T): HA 4.455 4.455 4.440 0.015 RESID 33 (T): C 172.714 172.714 175.310 -2.596 RESID 33 (T): CA 60.032 60.032 61.777 -1.745 RESID 33 (T): CB 68.287 68.287 69.888 -1.601 RESID 33 (T): H 8.102 8.102 7.785 0.317 RESID 34 (G): N 110.320 110.320 110.222 0.098 RESID 34 (G): C 170.505 170.505 173.702 -3.197 RESID 34 (G): CA 42.583 42.583 44.902 -2.319 RESID 34 (G): H 8.072 8.072 8.149 -0.077 RESID 35 (S): N 112.944 112.944 115.370 -2.426 RESID 35 (S): HA 4.385 4.385 4.895 -0.510 RESID 35 (S): C 169.537 169.537 172.564 -3.027 RESID 35 (S): CA 54.794 54.794 57.864 -3.070 RESID 35 (S): CB 62.029 62.029 66.152 -4.123 RESID 35 (S): H 7.719 7.719 7.683 0.036 RESID 36 (V): N 118.566 118.566 123.237 -4.671 RESID 36 (V): HA 4.033 4.033 4.194 -0.161 RESID 36 (V): C 169.876 169.876 173.787 -3.911 RESID 36 (V): CA 58.565 58.565 59.802 -1.237 RESID 36 (V): CB 30.952 30.952 33.595 -2.643 RESID 36 (V): H 8.490 8.490 8.374 0.116 RESID 37 (D): N 121.640 121.640 127.103 -5.463 RESID 37 (D): HA 4.802 4.802 4.896 -0.094 RESID 37 (D): C 172.806 172.806 176.344 -3.538 RESID 37 (D): CA 49.043 49.043 52.690 -3.647 RESID 37 (D): CB 40.206 40.206 43.396 -3.190 RESID 37 (D): H 7.195 7.195 8.005 -0.810 RESID 38 (E): N 120.018 120.018 120.607 -0.589 RESID 38 (E): HA 3.657 3.657 3.980 -0.323 RESID 38 (E): C 174.753 174.753 178.100 -3.347 RESID 38 (E): CA 57.492 57.492 59.824 -2.332 RESID 38 (E): CB 26.079 26.079 29.962 -3.883 RESID 38 (E): H 8.908 8.908 8.702 0.206 RESID 39 (D): N 118.668 118.668 117.761 0.907 RESID 39 (D): HA 4.246 4.246 4.472 -0.226 RESID 39 (D): C 175.393 175.393 177.962 -2.569 RESID 39 (D): CA 54.864 54.864 56.415 -1.551 RESID 39 (D): CB 36.970 36.970 40.539 -3.569 RESID 39 (D): H 8.242 8.242 8.632 -0.390 RESID 40 (F): N 119.851 119.851 118.656 1.195 RESID 40 (F): HA 4.204 4.204 4.407 -0.203 RESID 40 (F): C 174.929 174.929 175.404 -0.475 RESID 40 (F): CA 58.171 58.171 60.050 -1.879 RESID 40 (F): CB 36.833 36.833 39.740 -2.907 RESID 40 (F): H 8.037 8.037 7.763 0.274 RESID 41 (L): N 117.882 117.882 116.559 1.323 RESID 41 (L): HA 3.522 3.522 4.305 -0.783 RESID 41 (L): C 175.938 175.938 178.758 -2.820 RESID 41 (L): CA 54.860 54.860 55.421 -0.561 RESID 41 (L): CB 39.231 39.231 42.941 -3.710 RESID 41 (L): H 7.816 7.816 7.300 0.516 RESID 42 (R): N 118.360 118.360 119.994 -1.634 RESID 42 (R): HA 3.740 3.740 4.015 -0.275 RESID 42 (R): C 175.435 175.435 177.194 -1.759 RESID 42 (R): CA 56.971 56.971 59.067 -2.096 RESID 42 (R): CB 27.264 27.264 29.756 -2.492 RESID 42 (R): H 8.540 8.540 8.210 0.330 RESID 43 (E): N 114.947 114.947 116.906 -1.959 RESID 43 (E): HA 4.050 4.050 4.337 -0.287 RESID 43 (E): C 174.518 174.518 177.681 -3.163 RESID 43 (E): CA 54.571 54.571 56.836 -2.265 RESID 43 (E): CB 26.041 26.041 29.076 -3.035 RESID 43 (E): H 7.223 7.223 8.275 -1.052 RESID 44 (Q): N 114.109 114.109 117.956 -3.847 RESID 44 (Q): HA 4.106 4.106 4.340 -0.234 RESID 44 (Q): C 173.777 173.777 177.336 -3.559 RESID 44 (Q): CA 52.181 52.181 56.177 -3.996 RESID 44 (Q): CB 25.870 25.870 29.285 -3.414 RESID 44 (Q): H 7.372 7.372 8.380 -1.008 RESID 45 (I): N 117.470 117.470 118.353 -0.883 RESID 45 (I): HA 3.948 3.948 3.726 0.222 RESID 45 (I): C 172.305 172.305 177.042 -4.737 RESID 45 (I): CA 58.505 58.505 63.808 -5.303 RESID 45 (I): CB 35.700 35.700 37.642 -1.942 RESID 45 (I): H 7.235 7.235 7.496 -0.261 RESID 46 (R): N 122.996 122.996 115.594 7.402 RESID 46 (R): HA 4.190 4.190 4.024 0.166 RESID 46 (R): C 172.992 172.992 175.442 -2.450 RESID 46 (R): CA 53.761 53.761 57.806 -4.045 RESID 46 (R): CB 27.952 27.952 28.165 -0.213 RESID 46 (R): H 8.336 8.336 8.739 -0.403 RESID 47 (D): N 118.676 118.676 115.659 3.017 RESID 47 (D): HA 4.448 4.448 4.596 -0.148 RESID 47 (D): C 172.520 172.520 174.904 -2.384 RESID 47 (D): CA 51.890 51.890 54.202 -2.312 RESID 47 (D): CB 37.657 37.657 41.696 -4.039 RESID 47 (D): H 8.313 8.313 7.650 0.663 RESID 48 (A): N 120.922 120.922 122.042 -1.120 RESID 48 (A): HA 4.369 4.369 4.448 -0.079 RESID 48 (A): C 174.295 174.295 177.351 -3.056 RESID 48 (A): CA 49.637 49.637 52.056 -2.419 RESID 48 (A): CB 16.214 16.214 19.815 -3.601 RESID 48 (A): H 7.824 7.824 7.422 0.402 RESID 49 (R): N 118.644 118.644 120.995 -2.351 RESID 49 (R): HA 4.342 4.342 4.020 0.322 RESID 49 (R): C 172.504 172.504 176.349 -3.845 RESID 49 (R): CA 53.909 53.909 57.748 -3.838 RESID 49 (R): CB 28.343 28.343 30.811 -2.468 RESID 49 (R): H 7.911 7.911 8.387 -0.476 RESID 50 (Y): N 119.470 119.470 114.836 4.634 RESID 50 (Y): HA 5.291 5.291 4.953 0.338 RESID 50 (Y): C 170.470 170.470 174.128 -3.658 RESID 50 (Y): CA 53.268 53.268 55.352 -2.084 RESID 50 (Y): CB 39.513 39.513 40.374 -0.862 RESID 50 (Y): H 7.639 7.639 7.966 -0.327 RESID 51 (A): N 127.418 127.418 125.369 2.049 RESID 51 (A): HA 5.221 5.221 4.984 0.237 RESID 51 (A): C 171.328 171.328 175.356 -4.028 RESID 51 (A): CA 47.433 47.433 50.640 -3.207 RESID 51 (A): CB 20.312 20.312 21.351 -1.038 RESID 51 (A): H 8.222 8.222 8.693 -0.471 RESID 52 (V): N 117.832 117.832 121.491 -3.659 RESID 52 (V): HA 4.667 4.667 4.830 -0.163 RESID 52 (V): C 172.436 172.436 174.162 -1.726 RESID 52 (V): CA 57.757 57.757 61.611 -3.854 RESID 52 (V): CB 32.103 32.103 36.662 -4.559 RESID 52 (V): H 8.753 8.753 9.057 -0.304 RESID 53 (I): N 128.027 128.027 125.050 2.977 RESID 53 (I): HA 4.842 4.842 4.671 0.171 RESID 53 (I): C 172.110 172.110 174.678 -2.568 RESID 53 (I): CA 56.753 56.753 59.237 -2.484 RESID 53 (I): CB 37.159 37.159 40.935 -3.776 RESID 53 (I): H 9.261 9.261 8.872 0.389 RESID 54 (R): N 127.885 127.885 125.900 1.985 RESID 54 (R): HA 4.753 4.753 4.651 0.102 RESID 54 (R): C 172.285 172.285 174.425 -2.140 RESID 54 (R): CA 52.260 52.260 54.045 -1.785 RESID 54 (R): CB 27.892 27.892 30.812 -2.920 RESID 54 (R): H 8.686 8.686 8.999 -0.313 RESID 55 (I): N 129.907 129.907 123.576 6.331 RESID 55 (I): HA 4.153 4.153 4.367 -0.214 RESID 55 (I): CA 55.595 55.595 58.361 -2.766 RESID 55 (I): CB 37.613 37.613 38.996 -1.383 RESID 55 (I): H 9.292 9.292 8.247 1.045 RESID 56 (P): HA 4.192 4.192 4.337 -0.145 RESID 56 (P): C 174.787 174.787 177.684 -2.897 RESID 56 (P): CA 61.734 61.734 63.999 -2.265 RESID 56 (P): CB 28.913 28.913 31.871 -2.958 RESID 57 (G): N 111.828 111.828 111.376 0.452 RESID 57 (G): C 171.039 171.039 173.543 -2.504 RESID 57 (G): CA 42.817 42.817 44.946 -2.129 RESID 57 (G): H 8.708 8.708 8.906 -0.198 RESID 58 (Q): N 118.457 118.457 119.588 -1.131 RESID 58 (Q): HA 4.900 4.900 4.825 0.075 RESID 58 (Q): CA 50.272 50.272 52.993 -2.721 RESID 58 (Q): CB 27.154 27.154 29.829 -2.675 RESID 58 (Q): H 7.909 7.909 7.551 0.358 RESID 59 (P): HA 4.436 4.436 4.444 -0.008 RESID 59 (P): C 174.607 174.607 176.594 -1.987 RESID 59 (P): CA 60.055 60.055 62.967 -2.912 RESID 59 (P): CB 29.177 29.177 32.212 -3.034 RESID 60 (V): N 122.695 122.695 122.152 0.543 RESID 60 (V): HA 3.955 3.955 3.855 0.100 RESID 60 (V): C 172.403 172.403 175.699 -3.296 RESID 60 (V): CA 60.895 60.895 62.799 -1.904 RESID 60 (V): CB 29.642 29.642 32.252 -2.610 RESID 60 (V): H 8.364 8.364 8.225 0.139 RESID 61 (V): N 126.097 126.097 126.959 -0.862 RESID 61 (V): HA 4.300 4.300 4.532 -0.232 RESID 61 (V): C 170.891 170.891 173.990 -3.099 RESID 61 (V): CA 58.814 58.814 60.446 -1.632 RESID 61 (V): CB 31.198 31.198 35.028 -3.830 RESID 61 (V): H 8.023 8.023 8.368 -0.345 RESID 62 (E): N 126.097 126.097 127.159 -1.062 RESID 62 (E): HA 5.159 5.159 4.976 0.183 RESID 62 (E): C 172.252 172.252 175.178 -2.926 RESID 62 (E): CA 51.540 51.540 55.037 -3.497 RESID 62 (E): CB 30.300 30.300 32.810 -2.510 RESID 62 (E): H 8.591 8.591 8.500 0.091 RESID 63 (V): N 120.374 120.374 122.782 -2.408 RESID 63 (V): HA 4.393 4.393 4.249 0.144 RESID 63 (V): C 171.040 171.040 176.983 -5.943 RESID 63 (V): CA 57.833 57.833 60.892 -3.059 RESID 63 (V): CB 32.577 32.577 32.856 -0.279 RESID 63 (V): H 8.732 8.732 8.862 -0.130 RESID 64 (G): N 109.935 109.935 114.525 -4.590 RESID 64 (G): C 171.656 171.656 173.899 -2.243 RESID 64 (G): CA 41.177 41.177 46.221 -5.044 RESID 64 (G): H 8.259 8.259 8.541 -0.282 RESID 65 (T): N 115.478 115.478 115.847 -0.369 RESID 65 (T): HA 4.342 4.342 4.330 0.012 RESID 65 (T): C 170.663 170.663 172.748 -2.085 RESID 65 (T): CA 58.357 58.357 60.307 -1.950 RESID 65 (T): CB 67.923 67.923 71.951 -4.027 RESID 65 (T): H 8.123 8.123 7.569 0.554 RESID 66 (K): N 130.775 130.775 123.716 7.059 RESID 66 (K): HA 2.930 2.930 4.176 -1.246 RESID 66 (K): CA 52.190 52.190 54.886 -2.696 RESID 66 (K): CB 29.690 29.690 32.763 -3.073 RESID 66 (K): H 8.472 8.472 8.137 0.335 RESID 67 (P): HA 4.411 4.411 4.572 -0.161 RESID 67 (P): C 173.211 173.211 176.977 -3.766 RESID 67 (P): CA 59.566 59.566 62.418 -2.852 RESID 67 (P): CB 29.403 29.403 32.673 -3.270 RESID 68 (T): N 111.983 111.983 114.745 -2.762 RESID 68 (T): HA 4.277 4.277 4.252 0.025 RESID 68 (T): C 171.720 171.720 175.599 -3.879 RESID 68 (T): CA 58.193 58.193 62.865 -4.673 RESID 68 (T): CB 67.723 67.723 69.175 -1.452 RESID 68 (T): H 8.091 8.091 8.117 -0.026 RESID 69 (G): N 109.918 109.918 108.697 1.221 RESID 69 (G): C 170.783 170.783 174.476 -3.693 RESID 69 (G): CA 42.056 42.056 44.745 -2.689 RESID 69 (G): H 8.119 8.119 8.060 0.059 RESID 70 (D): N 123.294 123.294 124.697 -1.403 RESID 70 (D): HA 4.549 4.549 4.831 -0.282 RESID 70 (D): C 173.651 173.651 175.086 -1.435 RESID 70 (D): CA 51.861 51.861 54.730 -2.869 RESID 70 (D): CB 37.733 37.733 39.498 -1.765 RESID 70 (D): H 8.444 8.444 8.707 -0.263 RESID 71 (V): N 117.772 117.772 114.190 3.582 RESID 71 (V): HA 4.707 4.707 5.144 -0.437 RESID 71 (V): C 172.992 172.992 174.301 -1.309 RESID 71 (V): CA 57.376 57.376 59.074 -1.698 RESID 71 (V): CB 33.022 33.022 35.408 -2.386 RESID 71 (V): H 8.173 8.173 7.778 0.395 RESID 72 (L): N 123.435 123.435 122.815 0.620 RESID 72 (L): HA 4.636 4.636 4.545 0.091 RESID 72 (L): C 173.189 173.189 176.111 -2.922 RESID 72 (L): CA 51.207 51.207 54.261 -3.054 RESID 72 (L): CB 41.638 41.638 43.262 -1.624 RESID 72 (L): H 8.859 8.859 8.891 -0.032 RESID 73 (Q): N 119.520 119.520 121.565 -2.045 RESID 73 (Q): HA 5.345 5.345 5.125 0.220 RESID 73 (Q): C 172.249 172.249 175.567 -3.318 RESID 73 (Q): CA 51.333 51.333 54.614 -3.281 RESID 73 (Q): CB 29.770 29.770 31.506 -1.736 RESID 73 (Q): H 9.196 9.196 8.294 0.902 RESID 74 (G): N 113.513 113.513 111.686 1.827 RESID 74 (G): C 169.072 169.072 171.974 -2.902 RESID 74 (G): CA 41.297 41.297 43.701 -2.404 RESID 74 (G): H 9.373 9.373 9.131 0.242 RESID 75 (R): N 122.479 122.479 122.201 0.278 RESID 75 (R): HA 5.502 5.502 5.446 0.056 RESID 75 (R): C 172.348 172.348 174.035 -1.687 RESID 75 (R): CA 51.758 51.758 55.468 -3.710 RESID 75 (R): CB 31.818 31.818 34.457 -2.639 RESID 75 (R): H 8.615 8.615 8.330 0.285 RESID 76 (A): N 122.346 122.346 125.321 -2.975 RESID 76 (A): HA 4.536 4.536 4.722 -0.186 RESID 76 (A): C 172.704 172.704 174.589 -1.885 RESID 76 (A): CA 49.027 49.027 51.895 -2.868 RESID 76 (A): CB 20.025 20.025 22.669 -2.644 RESID 76 (A): H 8.590 8.590 8.862 -0.272 RESID 77 (T): N 116.961 116.961 115.865 1.096 RESID 77 (T): HA 4.988 4.988 5.121 -0.133 RESID 77 (T): C 172.800 172.800 174.846 -2.046 RESID 77 (T): CA 58.344 58.344 61.593 -3.249 RESID 77 (T): CB 67.712 67.712 71.292 -3.580 RESID 77 (T): H 8.491 8.491 8.264 0.227 RESID 78 (G): N 111.103 111.103 112.810 -1.707 RESID 78 (G): C 172.567 172.567 175.013 -2.446 RESID 78 (G): CA 41.309 41.309 44.490 -3.181 RESID 78 (G): H 8.649 8.649 9.335 -0.686 RESID 79 (E): N 123.423 123.423 120.645 2.778 RESID 79 (E): HA 3.996 3.996 4.068 -0.072 RESID 79 (E): C 175.466 175.466 177.845 -2.379 RESID 79 (E): CA 55.459 55.459 58.962 -3.503 RESID 79 (E): CB 26.067 26.067 29.738 -3.671 RESID 79 (E): H 10.375 10.375 9.085 1.290 RESID 80 (E): N 113.846 113.846 116.950 -3.104 RESID 80 (E): HA 4.358 4.358 4.327 0.031 RESID 80 (E): C 173.293 173.293 177.105 -3.812 RESID 80 (E): CA 51.776 51.776 55.912 -4.136 RESID 80 (E): CB 24.731 24.731 29.595 -4.864 RESID 80 (E): H 7.679 7.679 8.198 -0.519 RESID 81 (G): N 105.493 105.493 108.545 -3.052 RESID 81 (G): C 170.427 170.427 174.153 -3.726 RESID 81 (G): CA 42.612 42.612 45.197 -2.585 RESID 81 (G): H 7.476 7.476 7.885 -0.409 RESID 82 (E): N 122.160 122.160 118.432 3.728 RESID 82 (E): HA 4.954 4.954 4.440 0.514 RESID 82 (E): C 171.004 171.004 175.266 -4.262 RESID 82 (E): CA 51.321 51.321 54.611 -3.290 RESID 82 (E): CB 26.066 26.066 31.331 -5.265 RESID 82 (E): H 9.585 9.585 7.887 1.698 RESID 83 (T): N 114.756 114.756 115.055 -0.299 RESID 83 (T): HA 4.990 4.990 5.164 -0.174 RESID 83 (T): C 170.909 170.909 173.233 -2.324 RESID 83 (T): CA 57.957 57.957 62.331 -4.375 RESID 83 (T): CB 68.271 68.271 71.276 -3.005 RESID 83 (T): H 8.490 8.490 7.844 0.646 RESID 84 (V): N 122.639 122.639 127.396 -4.757 RESID 84 (V): HA 4.655 4.655 4.752 -0.097 RESID 84 (V): C 170.962 170.962 174.024 -3.062 RESID 84 (V): CA 58.297 58.297 61.791 -3.494 RESID 84 (V): CB 32.224 32.224 33.611 -1.387 RESID 84 (V): H 9.001 9.001 8.980 0.021 RESID 85 (L): N 129.903 129.903 127.488 2.415 RESID 85 (L): HA 5.392 5.392 5.524 -0.133 RESID 85 (L): C 172.346 172.346 174.311 -1.965 RESID 85 (L): CA 50.797 50.797 53.422 -2.625 RESID 85 (L): CB 42.515 42.515 47.121 -4.606 RESID 85 (L): H 8.610 8.610 8.980 -0.370 RESID 86 (V): N 122.778 122.778 123.341 -0.563 RESID 86 (V): HA 5.041 5.041 5.056 -0.015 RESID 86 (V): C 172.570 172.570 173.756 -1.186 RESID 86 (V): CA 57.200 57.200 59.667 -2.467 RESID 86 (V): CB 32.275 32.275 35.845 -3.570 RESID 86 (V): H 9.228 9.228 9.156 0.072 RESID 87 (E): N 120.437 120.437 127.405 -6.968 RESID 87 (E): HA 5.731 5.731 5.509 0.222 RESID 87 (E): C 172.267 172.267 175.001 -2.734 RESID 87 (E): CA 51.349 51.349 54.722 -3.373 RESID 87 (E): CB 31.124 31.124 33.869 -2.745 RESID 87 (E): H 8.851 8.851 9.117 -0.266 RESID 88 (E): N 118.525 118.525 121.839 -3.314 RESID 88 (E): HA 5.001 5.001 4.810 0.191 RESID 88 (E): CA 49.917 49.917 52.862 -2.945 RESID 88 (E): CB 29.947 29.947 32.084 -2.137 RESID 88 (E): H 8.380 8.380 8.570 -0.190 RESID 89 (P): HA 4.529 4.529 4.436 0.093 RESID 89 (P): C 172.774 172.774 176.668 -3.894 RESID 89 (P): CA 60.381 60.381 63.315 -2.934 RESID 89 (P): CB 29.334 29.334 32.114 -2.780 N HA C CA CB H RESID 3 (E): 1.461 -0.064 -1.285 -2.739 -3.256 0.249 RESID 4 (T): -0.138 -0.157 -1.527 -2.378 -3.040 0.022 RESID 5 (R): -0.748 0.088 -2.974 -2.793 -2.445 -0.019 RESID 6 (T): -0.364 -0.147 -2.627 -2.533 -2.556 -0.155 RESID 7 (I): 1.714 -0.313 -1.630 -2.491 -3.574 -0.082 RESID 8 (S): -0.966 -0.375 -2.699 -1.671 -4.925 -0.202 RESID 9 (S): -2.989 0.239 -1.826 -3.614 -1.228 -0.731 RESID 10 (T): 5.463 -0.239 -2.459 -2.654 -2.857 0.960 RESID 11 (A): 0.178 -0.194 -2.605 -2.052 -2.332 0.118 RESID 12 (Q): 0.768 -0.425 -2.566 -2.419 -2.615 0.127 RESID 13 (E): -0.951 -0.063 -3.023 -2.410 -3.794 -0.008 RESID 14 (R): -1.986 -0.106 -1.748 -1.770 -2.145 -0.318 RESID 15 (V): 3.096 -0.150 -2.710 -1.854 -2.668 0.105 RESID 16 (D): 2.993 -0.139 -1.323 -1.887 -4.789 0.281 RESID 17 (L): 1.149 -0.062 -1.892 -2.678 -2.368 0.623 RESID 18 (E): 1.120 0.154 -2.634 -3.170 -2.800 0.049 RESID 19 (A): -1.495 -0.352 -4.055 -2.212 -4.184 0.214 RESID 20 (V): -0.253 -0.389 -1.757 -2.523 -1.387 -0.375 RESID 21 (R): 0.878 -0.086 -1.926 -1.900 -2.241 0.188 RESID 22 (L): -0.214 -0.097 -2.946 -3.272 -2.438 0.134 RESID 23 (A): -1.018 -0.184 -3.951 -2.249 -3.908 -0.225 RESID 24 (S): -2.592 -0.058 -1.627 -3.212 -2.883 -0.376 RESID 25 (I): 1.751 -0.154 -1.714 -0.454 -0.534 -0.126 RESID 26 (V): 1.171 -0.319 -3.428 -2.483 -3.398 0.128 RESID 27 (D): -0.626 -0.170 -3.987 -2.511 -2.084 0.043 RESID 28 (S): -2.283 -0.158 -1.324 -2.456 -3.028 -0.581 RESID 29 (R): 2.348 0.027 -2.211 -3.454 -1.535 0.172 RESID 30 (L): 0.611 -0.260 -2.168 -2.585 -2.926 0.406 RESID 31 (I): 1.185 -0.127 -2.149 -2.563 -1.990 -0.388 RESID 32 (G): -1.746 ----- -2.777 -3.328 ----- 0.043 RESID 33 (T): -2.767 0.015 -2.596 -1.745 -1.601 0.317 RESID 34 (G): 0.098 ----- -3.197 -2.319 ----- -0.077 RESID 35 (S): -2.426 -0.510 -3.027 -3.070 -4.123 0.036 RESID 36 (V): -4.671 -0.161 -3.911 -1.237 -2.643 0.116 RESID 37 (D): -5.463 -0.094 -3.538 -3.647 -3.190 -0.810 RESID 38 (E): -0.589 -0.323 -3.347 -2.332 -3.883 0.206 RESID 39 (D): 0.907 -0.226 -2.569 -1.551 -3.569 -0.390 RESID 40 (F): 1.195 -0.203 -0.475 -1.879 -2.907 0.274 RESID 41 (L): 1.323 -0.783 -2.820 -0.561 -3.710 0.516 RESID 42 (R): -1.634 -0.275 -1.759 -2.096 -2.492 0.330 RESID 43 (E): -1.959 -0.287 -3.163 -2.265 -3.035 -1.052 RESID 44 (Q): -3.847 -0.234 -3.559 -3.996 -3.414 -1.008 RESID 45 (I): -0.883 0.222 -4.737 -5.303 -1.942 -0.261 RESID 46 (R): 7.402 0.166 -2.450 -4.045 -0.213 -0.403 RESID 47 (D): 3.017 -0.148 -2.384 -2.312 -4.039 0.663 RESID 48 (A): -1.120 -0.079 -3.056 -2.419 -3.601 0.402 RESID 49 (R): -2.351 0.322 -3.845 -3.838 -2.468 -0.476 RESID 50 (Y): 4.634 0.338 -3.658 -2.084 -0.862 -0.327 RESID 51 (A): 2.049 0.237 -4.028 -3.207 -1.038 -0.471 RESID 52 (V): -3.659 -0.163 -1.726 -3.854 -4.559 -0.304 RESID 53 (I): 2.977 0.171 -2.568 -2.484 -3.776 0.389 RESID 54 (R): 1.985 0.102 -2.140 -1.785 -2.920 -0.313 RESID 55 (I): 6.331 -0.214 ----- -2.766 -1.383 1.045 RESID 56 (P): ----- -0.145 -2.897 -2.265 -2.958 ----- RESID 57 (G): 0.452 ----- -2.504 -2.129 ----- -0.198 RESID 58 (Q): -1.131 0.075 ----- -2.721 -2.675 0.358 RESID 59 (P): ----- -0.008 -1.987 -2.912 -3.034 ----- RESID 60 (V): 0.543 0.100 -3.296 -1.904 -2.610 0.139 RESID 61 (V): -0.862 -0.232 -3.099 -1.632 -3.830 -0.345 RESID 62 (E): -1.062 0.183 -2.926 -3.497 -2.510 0.091 RESID 63 (V): -2.408 0.144 -5.943 -3.059 -0.279 -0.130 RESID 64 (G): -4.590 ----- -2.243 -5.044 ----- -0.282 RESID 65 (T): -0.369 0.012 -2.085 -1.950 -4.027 0.554 RESID 66 (K): 7.059 -1.246 ----- -2.696 -3.073 0.335 RESID 67 (P): ----- -0.161 -3.766 -2.852 -3.270 ----- RESID 68 (T): -2.762 0.025 -3.879 -4.673 -1.452 -0.026 RESID 69 (G): 1.221 ----- -3.693 -2.689 ----- 0.059 RESID 70 (D): -1.403 -0.282 -1.435 -2.869 -1.765 -0.263 RESID 71 (V): 3.582 -0.437 -1.309 -1.698 -2.386 0.395 RESID 72 (L): 0.620 0.091 -2.922 -3.054 -1.624 -0.032 RESID 73 (Q): -2.045 0.220 -3.318 -3.281 -1.736 0.902 RESID 74 (G): 1.827 ----- -2.902 -2.404 ----- 0.242 RESID 75 (R): 0.278 0.056 -1.687 -3.710 -2.639 0.285 RESID 76 (A): -2.975 -0.186 -1.885 -2.868 -2.644 -0.272 RESID 77 (T): 1.096 -0.133 -2.046 -3.249 -3.580 0.227 RESID 78 (G): -1.707 ----- -2.446 -3.181 ----- -0.686 RESID 79 (E): 2.778 -0.072 -2.379 -3.503 -3.671 1.290 RESID 80 (E): -3.104 0.031 -3.812 -4.136 -4.864 -0.519 RESID 81 (G): -3.052 ----- -3.726 -2.585 ----- -0.409 RESID 82 (E): 3.728 0.514 -4.262 -3.290 -5.265 1.698 RESID 83 (T): -0.299 -0.174 -2.324 -4.375 -3.005 0.646 RESID 84 (V): -4.757 -0.097 -3.062 -3.494 -1.387 0.021 RESID 85 (L): 2.415 -0.133 -1.965 -2.625 -4.606 -0.370 RESID 86 (V): -0.563 -0.015 -1.186 -2.467 -3.570 0.072 RESID 87 (E): -6.968 0.222 -2.734 -3.373 -2.745 -0.266 RESID 88 (E): -3.314 0.191 ----- -2.945 -2.137 -0.190 RESID 89 (P): ----- 0.093 -3.894 -2.934 -2.780 ----- DATA CS_STAT_INFO N RMS: 2.699 ppm Count: 84 Average Difference: 0.114 +/- 2.713 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 96 Average Difference: 0.067 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 2.854 ppm Count: 84 Average Difference: 2.700 +/- 0.931 ppm DATA CS_STAT_INFO CA RMS: 2.845 ppm Count: 88 Average Difference: 2.716 +/- 0.852 ppm DATA CS_STAT_INFO CB RMS: 2.999 ppm Count: 80 Average Difference: 2.805 +/- 1.068 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 84 Average Difference: -0.028 +/- 0.466 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.963 115.963 117.207 -1.244 RESID 2 (S): HA 4.408 4.408 4.495 -0.087 RESID 2 (S): C 171.788 171.788 174.840 -3.052 RESID 2 (S): CA 55.870 55.870 58.249 -2.379 RESID 2 (S): CB 61.022 61.022 64.043 -3.021 RESID 2 (S): H 8.661 8.661 8.214 0.447 RESID 3 (E): N 122.941 122.941 123.735 -0.794 RESID 3 (E): HA 4.320 4.320 4.300 0.020 RESID 3 (E): C 173.817 173.817 176.392 -2.575 RESID 3 (E): CA 53.954 53.954 56.002 -2.048 RESID 3 (E): CB 26.837 26.837 30.182 -3.345 RESID 3 (E): H 8.706 8.706 8.391 0.315 RESID 4 (T): N 116.182 116.182 117.339 -1.157 RESID 4 (T): HA 4.233 4.233 4.296 -0.063 RESID 4 (T): C 171.719 171.719 175.400 -3.681 RESID 4 (T): CA 59.414 59.414 62.582 -3.168 RESID 4 (T): CB 67.009 67.009 69.205 -2.196 RESID 4 (T): H 8.165 8.165 8.331 -0.166 RESID 5 (R): N 124.184 124.184 127.611 -3.427 RESID 5 (R): HA 4.360 4.360 4.232 0.128 RESID 5 (R): C 173.520 173.520 175.500 -1.980 RESID 5 (R): CA 53.343 53.343 57.459 -4.116 RESID 5 (R): CB 28.165 28.165 30.230 -2.065 RESID 5 (R): H 8.354 8.354 8.585 -0.231 RESID 6 (T): N 116.652 116.652 118.335 -1.683 RESID 6 (T): HA 4.263 4.263 4.540 -0.277 RESID 6 (T): C 171.784 171.784 173.687 -1.903 RESID 6 (T): CA 59.218 59.218 61.824 -2.606 RESID 6 (T): CB 67.213 67.213 70.783 -3.570 RESID 6 (T): H 8.224 8.224 8.347 -0.123 RESID 7 (I): N 123.882 123.882 124.242 -0.360 RESID 7 (I): HA 4.138 4.138 4.298 -0.160 RESID 7 (I): C 173.572 173.572 175.829 -2.257 RESID 7 (I): CA 58.482 58.482 60.566 -2.084 RESID 7 (I): CB 36.069 36.069 39.252 -3.183 RESID 7 (I): H 8.247 8.247 8.259 -0.012 RESID 8 (S): N 120.287 120.287 122.528 -2.241 RESID 8 (S): HA 4.445 4.445 4.408 0.037 RESID 8 (S): C 171.926 171.926 175.139 -3.213 RESID 8 (S): CA 55.522 55.522 58.422 -2.901 RESID 8 (S): CB 61.073 61.073 63.830 -2.757 RESID 8 (S): H 8.402 8.402 8.581 -0.179 RESID 9 (S): N 118.425 118.425 122.181 -3.756 RESID 9 (S): HA 4.525 4.525 4.385 0.140 RESID 9 (S): C 172.663 172.663 173.814 -1.151 RESID 9 (S): CA 55.897 55.897 59.185 -3.288 RESID 9 (S): CB 61.375 61.375 62.091 -0.716 RESID 9 (S): H 8.362 8.362 8.867 -0.505 RESID 10 (T): N 115.676 115.676 113.604 2.072 RESID 10 (T): HA 4.232 4.232 4.425 -0.193 RESID 10 (T): C 173.070 173.070 175.610 -2.540 RESID 10 (T): CA 60.318 60.318 63.373 -3.055 RESID 10 (T): CB 67.205 67.205 69.283 -2.078 RESID 10 (T): H 8.274 8.274 8.250 0.024 RESID 11 (A): N 124.726 124.726 125.703 -0.977 RESID 11 (A): HA 3.987 3.987 4.309 -0.322 RESID 11 (A): C 176.825 176.825 179.292 -2.467 RESID 11 (A): CA 52.541 52.541 54.914 -2.373 RESID 11 (A): CB 15.889 15.889 18.086 -2.197 RESID 11 (A): H 8.347 8.347 8.165 0.182 RESID 12 (Q): N 117.915 117.915 117.210 0.705 RESID 12 (Q): HA 3.789 3.789 4.184 -0.395 RESID 12 (Q): C 174.697 174.697 177.251 -2.554 RESID 12 (Q): CA 55.004 55.004 57.468 -2.464 RESID 12 (Q): CB 26.225 26.225 28.733 -2.508 RESID 12 (Q): H 8.194 8.194 8.132 0.062 RESID 13 (E): N 118.510 118.510 119.246 -0.736 RESID 13 (E): HA 4.103 4.103 4.156 -0.053 RESID 13 (E): C 176.192 176.192 179.044 -2.852 RESID 13 (E): CA 56.315 56.315 58.712 -2.397 RESID 13 (E): CB 26.033 26.033 29.767 -3.734 RESID 13 (E): H 7.917 7.917 8.173 -0.256 RESID 14 (R): N 118.193 118.193 119.261 -1.068 RESID 14 (R): HA 3.968 3.968 4.051 -0.083 RESID 14 (R): C 176.764 176.764 178.375 -1.611 RESID 14 (R): CA 57.283 57.283 59.025 -1.742 RESID 14 (R): CB 27.237 27.237 29.798 -2.561 RESID 14 (R): H 7.907 7.907 7.737 0.171 RESID 15 (V): N 117.991 117.991 115.847 2.144 RESID 15 (V): HA 3.903 3.903 3.972 -0.069 RESID 15 (V): C 174.922 174.922 177.438 -2.516 RESID 15 (V): CA 62.831 62.831 64.806 -1.975 RESID 15 (V): CB 28.723 28.723 31.303 -2.580 RESID 15 (V): H 7.658 7.658 7.578 0.080 RESID 16 (D): N 124.314 124.314 120.839 3.475 RESID 16 (D): HA 4.316 4.316 4.396 -0.080 RESID 16 (D): C 176.462 176.462 177.763 -1.301 RESID 16 (D): CA 55.326 55.326 57.515 -2.189 RESID 16 (D): CB 36.669 36.669 41.109 -4.440 RESID 16 (D): H 8.291 8.291 8.169 0.122 RESID 17 (L): N 120.212 120.212 119.455 0.757 RESID 17 (L): HA 4.054 4.054 4.060 -0.006 RESID 17 (L): C 177.171 177.171 178.754 -1.583 RESID 17 (L): CA 54.980 54.980 58.145 -3.165 RESID 17 (L): CB 38.845 38.845 41.920 -3.075 RESID 17 (L): H 8.172 8.172 7.543 0.629 RESID 18 (E): N 120.587 120.587 119.134 1.453 RESID 18 (E): HA 4.193 4.193 3.938 0.255 RESID 18 (E): C 175.997 175.997 178.415 -2.418 RESID 18 (E): CA 56.102 56.102 59.436 -3.334 RESID 18 (E): CB 26.072 26.072 28.831 -2.759 RESID 18 (E): H 7.876 7.876 7.750 0.126 RESID 19 (A): N 121.800 121.800 122.401 -0.601 RESID 19 (A): HA 3.791 3.791 4.146 -0.355 RESID 19 (A): C 175.708 175.708 179.822 -4.114 RESID 19 (A): CA 52.852 52.852 54.871 -2.019 RESID 19 (A): CB 14.154 14.154 18.360 -4.207 RESID 19 (A): H 7.792 7.792 7.489 0.303 RESID 20 (V): N 118.680 118.680 119.879 -1.199 RESID 20 (V): HA 3.300 3.300 3.688 -0.388 RESID 20 (V): C 176.276 176.276 177.958 -1.682 RESID 20 (V): CA 63.807 63.807 66.554 -2.747 RESID 20 (V): CB 29.551 29.551 31.186 -1.635 RESID 20 (V): H 7.712 7.712 7.620 0.092 RESID 21 (R): N 121.935 121.935 120.784 1.151 RESID 21 (R): HA 3.995 3.995 4.046 -0.051 RESID 21 (R): C 176.828 176.828 178.667 -1.839 RESID 21 (R): CA 56.660 56.660 59.422 -2.762 RESID 21 (R): CB 27.290 27.290 29.954 -2.664 RESID 21 (R): H 8.444 8.444 8.354 0.090 RESID 22 (L): N 119.327 119.327 119.477 -0.150 RESID 22 (L): HA 3.995 3.995 4.119 -0.124 RESID 22 (L): C 175.664 175.664 178.552 -2.888 RESID 22 (L): CA 54.868 54.868 57.861 -2.994 RESID 22 (L): CB 39.135 39.135 41.541 -2.406 RESID 22 (L): H 8.248 8.248 8.047 0.201 RESID 23 (A): N 121.202 121.202 122.294 -1.092 RESID 23 (A): HA 3.735 3.735 3.946 -0.211 RESID 23 (A): C 175.492 175.492 179.623 -4.131 RESID 23 (A): CA 53.069 53.069 55.368 -2.299 RESID 23 (A): CB 14.067 14.067 18.000 -3.933 RESID 23 (A): H 8.392 8.392 8.474 -0.082 RESID 24 (S): N 112.377 112.377 115.219 -2.842 RESID 24 (S): HA 4.214 4.214 4.269 -0.055 RESID 24 (S): C 174.773 174.773 176.654 -1.881 RESID 24 (S): CA 59.258 59.258 62.513 -3.255 RESID 24 (S): CB 60.149 60.149 63.036 -2.887 RESID 24 (S): H 7.690 7.690 8.134 -0.444 RESID 25 (I): N 123.886 123.886 122.035 1.851 RESID 25 (I): HA 3.842 3.842 3.952 -0.110 RESID 25 (I): C 176.487 176.487 177.966 -1.479 RESID 25 (I): CA 61.993 61.993 62.852 -0.859 RESID 25 (I): CB 35.932 35.932 36.677 -0.745 RESID 25 (I): H 7.837 7.837 8.166 -0.329 RESID 26 (V): N 122.538 122.538 121.454 1.084 RESID 26 (V): HA 3.388 3.388 3.602 -0.214 RESID 26 (V): C 174.624 174.624 177.476 -2.852 RESID 26 (V): CA 64.915 64.915 67.588 -2.673 RESID 26 (V): CB 27.895 27.895 31.540 -3.645 RESID 26 (V): H 8.804 8.804 8.685 0.119 RESID 27 (D): N 120.433 120.433 120.264 0.169 RESID 27 (D): HA 4.164 4.164 4.253 -0.089 RESID 27 (D): C 174.966 174.966 178.339 -3.373 RESID 27 (D): CA 55.329 55.329 57.523 -2.194 RESID 27 (D): CB 37.854 37.854 40.668 -2.814 RESID 27 (D): H 8.719 8.719 8.348 0.371 RESID 28 (S): N 112.397 112.397 115.195 -2.798 RESID 28 (S): HA 4.073 4.073 4.119 -0.046 RESID 28 (S): C 174.405 174.405 176.836 -2.431 RESID 28 (S): CA 59.115 59.115 61.248 -2.133 RESID 28 (S): CB 60.125 60.125 63.219 -3.094 RESID 28 (S): H 7.599 7.599 8.022 -0.423 RESID 29 (R): N 123.945 123.945 122.227 1.718 RESID 29 (R): HA 4.027 4.027 3.893 0.134 RESID 29 (R): C 175.902 175.902 178.408 -2.506 RESID 29 (R): CA 54.274 54.274 58.065 -3.791 RESID 29 (R): CB 27.740 27.740 29.096 -1.357 RESID 29 (R): H 7.769 7.769 7.760 0.009 RESID 30 (L): N 121.580 121.580 120.068 1.512 RESID 30 (L): HA 3.749 3.749 3.999 -0.250 RESID 30 (L): C 177.474 177.474 179.677 -2.203 RESID 30 (L): CA 55.313 55.313 57.736 -2.423 RESID 30 (L): CB 39.029 39.029 41.791 -2.762 RESID 30 (L): H 8.665 8.665 8.300 0.365 RESID 31 (I): N 119.330 119.330 117.942 1.388 RESID 31 (I): HA 3.691 3.691 3.732 -0.041 RESID 31 (I): C 175.341 175.341 177.833 -2.492 RESID 31 (I): CA 61.512 61.512 64.034 -2.522 RESID 31 (I): CB 35.567 35.567 37.920 -2.353 RESID 31 (I): H 8.226 8.226 8.305 -0.079 RESID 32 (G): N 106.092 106.092 105.880 0.212 RESID 32 (G): C 172.413 172.413 174.885 -2.472 RESID 32 (G): CA 43.497 43.497 46.628 -3.131 RESID 32 (G): H 7.767 7.767 7.954 -0.187 RESID 33 (T): N 110.966 110.966 112.598 -1.632 RESID 33 (T): HA 4.455 4.455 4.352 0.103 RESID 33 (T): C 172.714 172.714 174.758 -2.044 RESID 33 (T): CA 60.032 60.032 62.395 -2.363 RESID 33 (T): CB 68.287 68.287 69.791 -1.504 RESID 33 (T): H 8.102 8.102 7.878 0.224 RESID 34 (G): N 110.320 110.320 111.290 -0.970 RESID 34 (G): C 170.505 170.505 173.364 -2.859 RESID 34 (G): CA 42.583 42.583 45.008 -2.425 RESID 34 (G): H 8.072 8.072 8.203 -0.131 RESID 35 (S): N 112.944 112.944 113.762 -0.818 RESID 35 (S): HA 4.385 4.385 4.843 -0.459 RESID 35 (S): C 169.537 169.537 172.875 -3.338 RESID 35 (S): CA 54.794 54.794 57.251 -2.457 RESID 35 (S): CB 62.029 62.029 65.889 -3.860 RESID 35 (S): H 7.719 7.719 7.541 0.178 RESID 36 (V): N 118.566 118.566 122.976 -4.410 RESID 36 (V): HA 4.033 4.033 4.106 -0.073 RESID 36 (V): C 169.876 169.876 174.843 -4.967 RESID 36 (V): CA 58.565 58.565 62.184 -3.619 RESID 36 (V): CB 30.952 30.952 32.816 -1.864 RESID 36 (V): H 8.490 8.490 8.303 0.187 RESID 37 (D): N 121.640 121.640 125.006 -3.366 RESID 37 (D): HA 4.802 4.802 4.903 -0.101 RESID 37 (D): C 172.806 172.806 176.496 -3.690 RESID 37 (D): CA 49.043 49.043 52.846 -3.803 RESID 37 (D): CB 40.206 40.206 43.925 -3.719 RESID 37 (D): H 7.195 7.195 8.449 -1.254 RESID 38 (E): N 120.018 120.018 121.678 -1.660 RESID 38 (E): HA 3.657 3.657 3.966 -0.309 RESID 38 (E): C 174.753 174.753 177.277 -2.524 RESID 38 (E): CA 57.492 57.492 60.360 -2.868 RESID 38 (E): CB 26.079 26.079 29.779 -3.700 RESID 38 (E): H 8.908 8.908 9.000 -0.092 RESID 39 (D): N 118.668 118.668 116.910 1.758 RESID 39 (D): HA 4.246 4.246 4.438 -0.192 RESID 39 (D): C 175.393 175.393 177.816 -2.423 RESID 39 (D): CA 54.864 54.864 56.469 -1.605 RESID 39 (D): CB 36.970 36.970 40.246 -3.276 RESID 39 (D): H 8.242 8.242 8.731 -0.489 RESID 40 (F): N 119.851 119.851 119.098 0.753 RESID 40 (F): HA 4.204 4.204 4.496 -0.292 RESID 40 (F): C 174.929 174.929 175.531 -0.602 RESID 40 (F): CA 58.171 58.171 59.646 -1.475 RESID 40 (F): CB 36.833 36.833 40.279 -3.446 RESID 40 (F): H 8.037 8.037 7.995 0.042 RESID 41 (L): N 117.882 117.882 119.467 -1.585 RESID 41 (L): HA 3.522 3.522 4.044 -0.522 RESID 41 (L): C 175.938 175.938 178.471 -2.533 RESID 41 (L): CA 54.860 54.860 56.352 -1.492 RESID 41 (L): CB 39.231 39.231 42.630 -3.399 RESID 41 (L): H 7.816 7.816 7.742 0.074 RESID 42 (R): N 118.360 118.360 119.394 -1.034 RESID 42 (R): HA 3.740 3.740 4.003 -0.263 RESID 42 (R): C 175.435 175.435 177.105 -1.670 RESID 42 (R): CA 56.971 56.971 59.039 -2.068 RESID 42 (R): CB 27.264 27.264 29.923 -2.659 RESID 42 (R): H 8.540 8.540 8.052 0.488 RESID 43 (E): N 114.947 114.947 116.228 -1.281 RESID 43 (E): HA 4.050 4.050 4.345 -0.295 RESID 43 (E): C 174.518 174.518 177.256 -2.738 RESID 43 (E): CA 54.571 54.571 56.703 -2.132 RESID 43 (E): CB 26.041 26.041 28.953 -2.912 RESID 43 (E): H 7.223 7.223 8.331 -1.108 RESID 44 (Q): N 114.109 114.109 117.538 -3.429 RESID 44 (Q): HA 4.106 4.106 4.441 -0.335 RESID 44 (Q): C 173.777 173.777 177.563 -3.786 RESID 44 (Q): CA 52.181 52.181 55.761 -3.580 RESID 44 (Q): CB 25.870 25.870 29.775 -3.905 RESID 44 (Q): H 7.372 7.372 8.262 -0.890 RESID 45 (I): N 117.470 117.470 118.221 -0.751 RESID 45 (I): HA 3.948 3.948 3.535 0.413 RESID 45 (I): C 172.305 172.305 176.770 -4.465 RESID 45 (I): CA 58.505 58.505 65.737 -7.232 RESID 45 (I): CB 35.700 35.700 37.640 -1.940 RESID 45 (I): H 7.235 7.235 7.710 -0.475 RESID 46 (R): N 122.996 122.996 114.429 8.567 RESID 46 (R): HA 4.190 4.190 3.979 0.211 RESID 46 (R): C 172.992 172.992 175.354 -2.362 RESID 46 (R): CA 53.761 53.761 58.236 -4.475 RESID 46 (R): CB 27.952 27.952 28.814 -0.862 RESID 46 (R): H 8.336 8.336 8.629 -0.293 RESID 47 (D): N 118.676 118.676 116.926 1.750 RESID 47 (D): HA 4.448 4.448 4.689 -0.241 RESID 47 (D): C 172.520 172.520 174.625 -2.105 RESID 47 (D): CA 51.890 51.890 54.280 -2.390 RESID 47 (D): CB 37.657 37.657 43.231 -5.574 RESID 47 (D): H 8.313 8.313 8.150 0.163 RESID 48 (A): N 120.922 120.922 121.877 -0.955 RESID 48 (A): HA 4.369 4.369 4.629 -0.260 RESID 48 (A): C 174.295 174.295 176.227 -1.932 RESID 48 (A): CA 49.637 49.637 51.039 -1.402 RESID 48 (A): CB 16.214 16.214 20.970 -4.756 RESID 48 (A): H 7.824 7.824 7.344 0.480 RESID 49 (R): N 118.644 118.644 119.938 -1.294 RESID 49 (R): HA 4.342 4.342 4.023 0.319 RESID 49 (R): C 172.504 172.504 176.402 -3.898 RESID 49 (R): CA 53.909 53.909 57.471 -3.562 RESID 49 (R): CB 28.343 28.343 30.531 -2.188 RESID 49 (R): H 7.911 7.911 8.783 -0.872 RESID 50 (Y): N 119.470 119.470 114.467 5.003 RESID 50 (Y): HA 5.291 5.291 5.007 0.284 RESID 50 (Y): C 170.470 170.470 174.260 -3.790 RESID 50 (Y): CA 53.268 53.268 55.224 -1.956 RESID 50 (Y): CB 39.513 39.513 40.034 -0.521 RESID 50 (Y): H 7.639 7.639 7.874 -0.235 RESID 51 (A): N 127.418 127.418 125.830 1.588 RESID 51 (A): HA 5.221 5.221 5.099 0.122 RESID 51 (A): C 171.328 171.328 175.458 -4.130 RESID 51 (A): CA 47.433 47.433 50.283 -2.850 RESID 51 (A): CB 20.312 20.312 21.788 -1.476 RESID 51 (A): H 8.222 8.222 8.793 -0.571 RESID 52 (V): N 117.832 117.832 120.173 -2.341 RESID 52 (V): HA 4.667 4.667 5.214 -0.547 RESID 52 (V): C 172.436 172.436 174.233 -1.797 RESID 52 (V): CA 57.757 57.757 60.825 -3.068 RESID 52 (V): CB 32.103 32.103 36.345 -4.242 RESID 52 (V): H 8.753 8.753 9.082 -0.329 RESID 53 (I): N 128.027 128.027 126.006 2.021 RESID 53 (I): HA 4.842 4.842 4.546 0.296 RESID 53 (I): C 172.110 172.110 174.252 -2.142 RESID 53 (I): CA 56.753 56.753 59.221 -2.468 RESID 53 (I): CB 37.159 37.159 41.010 -3.851 RESID 53 (I): H 9.261 9.261 9.035 0.226 RESID 54 (R): N 127.885 127.885 127.494 0.391 RESID 54 (R): HA 4.753 4.753 4.700 0.053 RESID 54 (R): C 172.285 172.285 174.323 -2.038 RESID 54 (R): CA 52.260 52.260 53.740 -1.480 RESID 54 (R): CB 27.892 27.892 30.656 -2.764 RESID 54 (R): H 8.686 8.686 8.751 -0.065 RESID 55 (I): N 129.907 129.907 124.098 5.809 RESID 55 (I): HA 4.153 4.153 4.388 -0.235 RESID 55 (I): CA 55.595 55.595 57.935 -2.340 RESID 55 (I): CB 37.613 37.613 39.180 -1.567 RESID 55 (I): H 9.292 9.292 8.340 0.952 RESID 56 (P): HA 4.192 4.192 4.315 -0.123 RESID 56 (P): C 174.787 174.787 177.723 -2.936 RESID 56 (P): CA 61.734 61.734 64.194 -2.460 RESID 56 (P): CB 28.913 28.913 31.820 -2.907 RESID 57 (G): N 111.828 111.828 111.663 0.165 RESID 57 (G): C 171.039 171.039 173.571 -2.532 RESID 57 (G): CA 42.817 42.817 44.923 -2.106 RESID 57 (G): H 8.708 8.708 8.876 -0.168 RESID 58 (Q): N 118.457 118.457 119.872 -1.415 RESID 58 (Q): HA 4.900 4.900 4.792 0.108 RESID 58 (Q): CA 50.272 50.272 53.114 -2.842 RESID 58 (Q): CB 27.154 27.154 29.814 -2.660 RESID 58 (Q): H 7.909 7.909 7.607 0.302 RESID 59 (P): HA 4.436 4.436 4.475 -0.039 RESID 59 (P): C 174.607 174.607 176.514 -1.907 RESID 59 (P): CA 60.055 60.055 62.982 -2.927 RESID 59 (P): CB 29.177 29.177 32.102 -2.925 RESID 60 (V): N 122.695 122.695 121.398 1.297 RESID 60 (V): HA 3.955 3.955 4.065 -0.110 RESID 60 (V): C 172.403 172.403 175.541 -3.138 RESID 60 (V): CA 60.895 60.895 62.449 -1.554 RESID 60 (V): CB 29.642 29.642 32.571 -2.929 RESID 60 (V): H 8.364 8.364 8.225 0.139 RESID 61 (V): N 126.097 126.097 128.894 -2.797 RESID 61 (V): HA 4.300 4.300 4.388 -0.088 RESID 61 (V): C 170.891 170.891 174.370 -3.479 RESID 61 (V): CA 58.814 58.814 61.391 -2.577 RESID 61 (V): CB 31.198 31.198 34.423 -3.225 RESID 61 (V): H 8.023 8.023 8.071 -0.048 RESID 62 (E): N 126.097 126.097 125.572 0.525 RESID 62 (E): HA 5.159 5.159 5.001 0.158 RESID 62 (E): C 172.252 172.252 175.211 -2.959 RESID 62 (E): CA 51.540 51.540 55.054 -3.514 RESID 62 (E): CB 30.300 30.300 32.574 -2.274 RESID 62 (E): H 8.591 8.591 8.491 0.100 RESID 63 (V): N 120.374 120.374 123.486 -3.112 RESID 63 (V): HA 4.393 4.393 4.261 0.132 RESID 63 (V): C 171.040 171.040 176.739 -5.699 RESID 63 (V): CA 57.833 57.833 61.650 -3.817 RESID 63 (V): CB 32.577 32.577 32.427 0.150 RESID 63 (V): H 8.732 8.732 8.846 -0.114 RESID 64 (G): N 109.935 109.935 114.889 -4.954 RESID 64 (G): C 171.656 171.656 173.912 -2.256 RESID 64 (G): CA 41.177 41.177 46.101 -4.924 RESID 64 (G): H 8.259 8.259 8.605 -0.346 RESID 65 (T): N 115.478 115.478 116.459 -0.981 RESID 65 (T): HA 4.342 4.342 4.372 -0.030 RESID 65 (T): C 170.663 170.663 172.226 -1.563 RESID 65 (T): CA 58.357 58.357 60.429 -2.072 RESID 65 (T): CB 67.923 67.923 71.997 -4.074 RESID 65 (T): H 8.123 8.123 7.580 0.543 RESID 66 (K): N 130.775 130.775 124.636 6.139 RESID 66 (K): HA 2.930 2.930 4.088 -1.158 RESID 66 (K): CA 52.190 52.190 54.282 -2.092 RESID 66 (K): CB 29.690 29.690 32.775 -3.085 RESID 66 (K): H 8.472 8.472 8.296 0.176 RESID 67 (P): HA 4.411 4.411 4.627 -0.216 RESID 67 (P): C 173.211 173.211 176.804 -3.593 RESID 67 (P): CA 59.566 59.566 62.297 -2.731 RESID 67 (P): CB 29.403 29.403 32.646 -3.243 RESID 68 (T): N 111.983 111.983 114.477 -2.494 RESID 68 (T): HA 4.277 4.277 4.277 -0.000 RESID 68 (T): C 171.720 171.720 175.519 -3.799 RESID 68 (T): CA 58.193 58.193 62.726 -4.533 RESID 68 (T): CB 67.723 67.723 69.417 -1.694 RESID 68 (T): H 8.091 8.091 8.347 -0.256 RESID 69 (G): N 109.918 109.918 108.884 1.034 RESID 69 (G): C 170.783 170.783 174.378 -3.595 RESID 69 (G): CA 42.056 42.056 44.704 -2.648 RESID 69 (G): H 8.119 8.119 7.996 0.123 RESID 70 (D): N 123.294 123.294 124.754 -1.460 RESID 70 (D): HA 4.549 4.549 4.872 -0.323 RESID 70 (D): C 173.651 173.651 175.066 -1.415 RESID 70 (D): CA 51.861 51.861 54.756 -2.895 RESID 70 (D): CB 37.733 37.733 39.659 -1.926 RESID 70 (D): H 8.444 8.444 8.695 -0.251 RESID 71 (V): N 117.772 117.772 114.302 3.470 RESID 71 (V): HA 4.707 4.707 5.124 -0.417 RESID 71 (V): C 172.992 172.992 174.239 -1.247 RESID 71 (V): CA 57.376 57.376 58.993 -1.617 RESID 71 (V): CB 33.022 33.022 35.400 -2.378 RESID 71 (V): H 8.173 8.173 7.768 0.405 RESID 72 (L): N 123.435 123.435 122.644 0.791 RESID 72 (L): HA 4.636 4.636 4.582 0.054 RESID 72 (L): C 173.189 173.189 176.131 -2.942 RESID 72 (L): CA 51.207 51.207 54.200 -2.993 RESID 72 (L): CB 41.638 41.638 43.191 -1.553 RESID 72 (L): H 8.859 8.859 8.935 -0.076 RESID 73 (Q): N 119.520 119.520 122.024 -2.504 RESID 73 (Q): HA 5.345 5.345 5.182 0.163 RESID 73 (Q): C 172.249 172.249 175.729 -3.480 RESID 73 (Q): CA 51.333 51.333 54.512 -3.179 RESID 73 (Q): CB 29.770 29.770 31.198 -1.428 RESID 73 (Q): H 9.196 9.196 8.307 0.889 RESID 74 (G): N 113.513 113.513 111.805 1.708 RESID 74 (G): C 169.072 169.072 171.948 -2.876 RESID 74 (G): CA 41.297 41.297 43.767 -2.470 RESID 74 (G): H 9.373 9.373 9.116 0.257 RESID 75 (R): N 122.479 122.479 123.210 -0.731 RESID 75 (R): HA 5.502 5.502 5.363 0.139 RESID 75 (R): C 172.348 172.348 174.049 -1.701 RESID 75 (R): CA 51.758 51.758 55.770 -4.013 RESID 75 (R): CB 31.818 31.818 34.278 -2.460 RESID 75 (R): H 8.615 8.615 8.399 0.216 RESID 76 (A): N 122.346 122.346 127.357 -5.011 RESID 76 (A): HA 4.536 4.536 4.782 -0.246 RESID 76 (A): C 172.704 172.704 174.773 -2.069 RESID 76 (A): CA 49.027 49.027 51.429 -2.402 RESID 76 (A): CB 20.025 20.025 22.869 -2.845 RESID 76 (A): H 8.590 8.590 9.002 -0.412 RESID 77 (T): N 116.961 116.961 116.232 0.729 RESID 77 (T): HA 4.988 4.988 5.126 -0.138 RESID 77 (T): C 172.800 172.800 174.922 -2.122 RESID 77 (T): CA 58.344 58.344 61.455 -3.111 RESID 77 (T): CB 67.712 67.712 70.558 -2.846 RESID 77 (T): H 8.491 8.491 8.280 0.211 RESID 78 (G): N 111.103 111.103 112.666 -1.563 RESID 78 (G): C 172.567 172.567 174.395 -1.828 RESID 78 (G): CA 41.309 41.309 43.686 -2.377 RESID 78 (G): H 8.649 8.649 8.693 -0.044 RESID 79 (E): N 123.423 123.423 119.531 3.892 RESID 79 (E): HA 3.996 3.996 4.308 -0.312 RESID 79 (E): C 175.466 175.466 177.266 -1.800 RESID 79 (E): CA 55.459 55.459 58.091 -2.632 RESID 79 (E): CB 26.067 26.067 29.781 -3.714 RESID 79 (E): H 10.375 10.375 8.853 1.522 RESID 80 (E): N 113.846 113.846 117.451 -3.605 RESID 80 (E): HA 4.358 4.358 4.391 -0.033 RESID 80 (E): C 173.293 173.293 176.773 -3.480 RESID 80 (E): CA 51.776 51.776 56.056 -4.280 RESID 80 (E): CB 24.731 24.731 29.733 -5.002 RESID 80 (E): H 7.679 7.679 8.498 -0.819 RESID 81 (G): N 105.493 105.493 108.959 -3.466 RESID 81 (G): C 170.427 170.427 174.176 -3.749 RESID 81 (G): CA 42.612 42.612 45.080 -2.468 RESID 81 (G): H 7.476 7.476 7.570 -0.094 RESID 82 (E): N 122.160 122.160 118.851 3.309 RESID 82 (E): HA 4.954 4.954 4.396 0.558 RESID 82 (E): C 171.004 171.004 175.625 -4.621 RESID 82 (E): CA 51.321 51.321 55.809 -4.488 RESID 82 (E): CB 26.066 26.066 30.700 -4.634 RESID 82 (E): H 9.585 9.585 8.008 1.577 RESID 83 (T): N 114.756 114.756 115.662 -0.906 RESID 83 (T): HA 4.990 4.990 5.152 -0.162 RESID 83 (T): C 170.909 170.909 173.424 -2.515 RESID 83 (T): CA 57.957 57.957 62.081 -4.124 RESID 83 (T): CB 68.271 68.271 71.835 -3.564 RESID 83 (T): H 8.490 8.490 8.476 0.014 RESID 84 (V): N 122.639 122.639 125.599 -2.960 RESID 84 (V): HA 4.655 4.655 4.797 -0.142 RESID 84 (V): C 170.962 170.962 173.586 -2.624 RESID 84 (V): CA 58.297 58.297 60.822 -2.525 RESID 84 (V): CB 32.224 32.224 35.120 -2.896 RESID 84 (V): H 9.001 9.001 8.992 0.009 RESID 85 (L): N 129.903 129.903 128.076 1.827 RESID 85 (L): HA 5.392 5.392 5.539 -0.147 RESID 85 (L): C 172.346 172.346 174.447 -2.101 RESID 85 (L): CA 50.797 50.797 53.078 -2.281 RESID 85 (L): CB 42.515 42.515 46.941 -4.426 RESID 85 (L): H 8.610 8.610 8.999 -0.389 RESID 86 (V): N 122.778 122.778 123.826 -1.048 RESID 86 (V): HA 5.041 5.041 4.873 0.168 RESID 86 (V): C 172.570 172.570 174.458 -1.888 RESID 86 (V): CA 57.200 57.200 61.252 -4.052 RESID 86 (V): CB 32.275 32.275 35.477 -3.202 RESID 86 (V): H 9.228 9.228 9.209 0.019 RESID 87 (E): N 120.437 120.437 126.135 -5.698 RESID 87 (E): HA 5.731 5.731 5.551 0.180 RESID 87 (E): C 172.267 172.267 175.017 -2.750 RESID 87 (E): CA 51.349 51.349 54.446 -3.097 RESID 87 (E): CB 31.124 31.124 33.788 -2.664 RESID 87 (E): H 8.851 8.851 9.369 -0.518 RESID 88 (E): N 118.525 118.525 122.381 -3.856 RESID 88 (E): HA 5.001 5.001 4.772 0.229 RESID 88 (E): CA 49.917 49.917 53.038 -3.121 RESID 88 (E): CB 29.947 29.947 33.160 -3.213 RESID 88 (E): H 8.380 8.380 8.683 -0.303 RESID 89 (P): HA 4.529 4.529 4.414 0.115 RESID 89 (P): C 172.774 172.774 176.750 -3.976 RESID 89 (P): CA 60.381 60.381 63.116 -2.735 RESID 89 (P): CB 29.334 29.334 32.114 -2.780 N HA C CA CB H RESID 3 (E): -0.794 0.020 -2.575 -2.048 -3.345 0.315 RESID 4 (T): -1.157 -0.063 -3.681 -3.168 -2.196 -0.166 RESID 5 (R): -3.427 0.128 -1.980 -4.116 -2.065 -0.231 RESID 6 (T): -1.683 -0.277 -1.903 -2.606 -3.570 -0.123 RESID 7 (I): -0.360 -0.160 -2.257 -2.084 -3.183 -0.012 RESID 8 (S): -2.241 0.037 -3.213 -2.901 -2.757 -0.179 RESID 9 (S): -3.756 0.140 -1.151 -3.288 -0.716 -0.505 RESID 10 (T): 2.072 -0.193 -2.540 -3.055 -2.078 0.024 RESID 11 (A): -0.977 -0.322 -2.467 -2.373 -2.197 0.182 RESID 12 (Q): 0.705 -0.395 -2.554 -2.464 -2.508 0.062 RESID 13 (E): -0.736 -0.053 -2.852 -2.397 -3.734 -0.256 RESID 14 (R): -1.068 -0.083 -1.611 -1.742 -2.561 0.171 RESID 15 (V): 2.144 -0.069 -2.516 -1.975 -2.580 0.080 RESID 16 (D): 3.475 -0.080 -1.301 -2.189 -4.440 0.122 RESID 17 (L): 0.757 -0.006 -1.583 -3.165 -3.075 0.629 RESID 18 (E): 1.453 0.255 -2.418 -3.334 -2.759 0.126 RESID 19 (A): -0.601 -0.355 -4.114 -2.019 -4.207 0.303 RESID 20 (V): -1.199 -0.388 -1.682 -2.747 -1.635 0.092 RESID 21 (R): 1.151 -0.051 -1.839 -2.762 -2.664 0.090 RESID 22 (L): -0.150 -0.124 -2.888 -2.994 -2.406 0.201 RESID 23 (A): -1.092 -0.211 -4.131 -2.299 -3.933 -0.082 RESID 24 (S): -2.842 -0.055 -1.881 -3.255 -2.887 -0.444 RESID 25 (I): 1.851 -0.110 -1.479 -0.859 -0.745 -0.329 RESID 26 (V): 1.084 -0.214 -2.852 -2.673 -3.645 0.119 RESID 27 (D): 0.169 -0.089 -3.373 -2.194 -2.814 0.371 RESID 28 (S): -2.798 -0.046 -2.431 -2.133 -3.094 -0.423 RESID 29 (R): 1.718 0.134 -2.506 -3.791 -1.357 0.009 RESID 30 (L): 1.512 -0.250 -2.203 -2.423 -2.762 0.365 RESID 31 (I): 1.388 -0.041 -2.492 -2.522 -2.353 -0.079 RESID 32 (G): 0.212 ----- -2.472 -3.131 ----- -0.187 RESID 33 (T): -1.632 0.103 -2.044 -2.363 -1.504 0.224 RESID 34 (G): -0.970 ----- -2.859 -2.425 ----- -0.131 RESID 35 (S): -0.818 -0.459 -3.338 -2.457 -3.860 0.178 RESID 36 (V): -4.410 -0.073 -4.967 -3.619 -1.864 0.187 RESID 37 (D): -3.366 -0.101 -3.690 -3.803 -3.719 -1.254 RESID 38 (E): -1.660 -0.309 -2.524 -2.868 -3.700 -0.092 RESID 39 (D): 1.758 -0.192 -2.423 -1.605 -3.276 -0.489 RESID 40 (F): 0.753 -0.292 -0.602 -1.475 -3.446 0.042 RESID 41 (L): -1.585 -0.522 -2.533 -1.492 -3.399 0.074 RESID 42 (R): -1.034 -0.263 -1.670 -2.068 -2.659 0.488 RESID 43 (E): -1.281 -0.295 -2.738 -2.132 -2.912 -1.108 RESID 44 (Q): -3.429 -0.335 -3.786 -3.580 -3.905 -0.890 RESID 45 (I): -0.751 0.413 -4.465 -7.232 -1.940 -0.475 RESID 46 (R): 8.567 0.211 -2.362 -4.475 -0.862 -0.293 RESID 47 (D): 1.750 -0.241 -2.105 -2.390 -5.574 0.163 RESID 48 (A): -0.955 -0.260 -1.932 -1.402 -4.756 0.480 RESID 49 (R): -1.294 0.319 -3.898 -3.562 -2.188 -0.872 RESID 50 (Y): 5.003 0.284 -3.790 -1.956 -0.521 -0.235 RESID 51 (A): 1.588 0.122 -4.130 -2.850 -1.476 -0.571 RESID 52 (V): -2.341 -0.547 -1.797 -3.068 -4.242 -0.329 RESID 53 (I): 2.021 0.296 -2.142 -2.468 -3.851 0.226 RESID 54 (R): 0.391 0.053 -2.038 -1.480 -2.764 -0.065 RESID 55 (I): 5.809 -0.235 ----- -2.340 -1.567 0.952 RESID 56 (P): ----- -0.123 -2.936 -2.460 -2.907 ----- RESID 57 (G): 0.165 ----- -2.532 -2.106 ----- -0.168 RESID 58 (Q): -1.415 0.108 ----- -2.842 -2.660 0.302 RESID 59 (P): ----- -0.039 -1.907 -2.927 -2.925 ----- RESID 60 (V): 1.297 -0.110 -3.138 -1.554 -2.929 0.139 RESID 61 (V): -2.797 -0.088 -3.479 -2.577 -3.225 -0.048 RESID 62 (E): 0.525 0.158 -2.959 -3.514 -2.274 0.100 RESID 63 (V): -3.112 0.132 -5.699 -3.817 0.150 -0.114 RESID 64 (G): -4.954 ----- -2.256 -4.924 ----- -0.346 RESID 65 (T): -0.981 -0.030 -1.563 -2.072 -4.074 0.543 RESID 66 (K): 6.139 -1.158 ----- -2.092 -3.085 0.176 RESID 67 (P): ----- -0.216 -3.593 -2.731 -3.243 ----- RESID 68 (T): -2.494 -0.000 -3.799 -4.533 -1.694 -0.256 RESID 69 (G): 1.034 ----- -3.595 -2.648 ----- 0.123 RESID 70 (D): -1.460 -0.323 -1.415 -2.895 -1.926 -0.251 RESID 71 (V): 3.470 -0.417 -1.247 -1.617 -2.378 0.405 RESID 72 (L): 0.791 0.054 -2.942 -2.993 -1.553 -0.076 RESID 73 (Q): -2.504 0.163 -3.480 -3.179 -1.428 0.889 RESID 74 (G): 1.708 ----- -2.876 -2.470 ----- 0.257 RESID 75 (R): -0.731 0.139 -1.701 -4.013 -2.460 0.216 RESID 76 (A): -5.011 -0.246 -2.069 -2.402 -2.845 -0.412 RESID 77 (T): 0.729 -0.138 -2.122 -3.111 -2.846 0.211 RESID 78 (G): -1.563 ----- -1.828 -2.377 ----- -0.044 RESID 79 (E): 3.892 -0.312 -1.800 -2.632 -3.714 1.522 RESID 80 (E): -3.605 -0.033 -3.480 -4.280 -5.002 -0.819 RESID 81 (G): -3.466 ----- -3.749 -2.468 ----- -0.094 RESID 82 (E): 3.309 0.558 -4.621 -4.488 -4.634 1.577 RESID 83 (T): -0.906 -0.162 -2.515 -4.124 -3.564 0.014 RESID 84 (V): -2.960 -0.142 -2.624 -2.525 -2.896 0.009 RESID 85 (L): 1.827 -0.147 -2.101 -2.281 -4.426 -0.389 RESID 86 (V): -1.048 0.168 -1.888 -4.052 -3.202 0.019 RESID 87 (E): -5.698 0.180 -2.750 -3.097 -2.664 -0.518 RESID 88 (E): -3.856 0.229 ----- -3.121 -3.213 -0.303 RESID 89 (P): ----- 0.115 -3.976 -2.735 -2.780 ----- DATA CS_STAT_INFO N RMS: 2.587 ppm Count: 84 Average Difference: 0.333 +/- 2.581 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 96 Average Difference: 0.064 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 2.831 ppm Count: 84 Average Difference: 2.672 +/- 0.941 ppm DATA CS_STAT_INFO CA RMS: 2.943 ppm Count: 88 Average Difference: 2.794 +/- 0.929 ppm DATA CS_STAT_INFO CB RMS: 3.010 ppm Count: 80 Average Difference: 2.821 +/- 1.057 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 84 Average Difference: 0.005 +/- 0.456 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.963 115.963 115.329 0.634 RESID 2 (S): HA 4.408 4.408 4.886 -0.478 RESID 2 (S): C 171.788 171.788 173.829 -2.041 RESID 2 (S): CA 55.870 55.870 58.048 -2.178 RESID 2 (S): CB 61.022 61.022 64.658 -3.636 RESID 2 (S): H 8.661 8.661 8.595 0.066 RESID 3 (E): N 122.941 122.941 122.449 0.492 RESID 3 (E): HA 4.320 4.320 4.692 -0.372 RESID 3 (E): C 173.817 173.817 175.052 -1.235 RESID 3 (E): CA 53.954 53.954 56.041 -2.087 RESID 3 (E): CB 26.837 26.837 31.555 -4.718 RESID 3 (E): H 8.706 8.706 8.614 0.092 RESID 4 (T): N 116.182 116.182 116.846 -0.664 RESID 4 (T): HA 4.233 4.233 4.464 -0.231 RESID 4 (T): C 171.719 171.719 173.759 -2.040 RESID 4 (T): CA 59.414 59.414 61.785 -2.371 RESID 4 (T): CB 67.009 67.009 70.118 -3.109 RESID 4 (T): H 8.165 8.165 8.210 -0.045 RESID 5 (R): N 124.184 124.184 123.691 0.493 RESID 5 (R): HA 4.360 4.360 4.484 -0.123 RESID 5 (R): C 173.520 173.520 176.573 -3.053 RESID 5 (R): CA 53.343 53.343 55.814 -2.471 RESID 5 (R): CB 28.165 28.165 30.880 -2.715 RESID 5 (R): H 8.354 8.354 8.501 -0.147 RESID 6 (T): N 116.652 116.652 118.521 -1.869 RESID 6 (T): HA 4.263 4.263 4.228 0.035 RESID 6 (T): C 171.784 171.784 174.740 -2.956 RESID 6 (T): CA 59.218 59.218 62.556 -3.338 RESID 6 (T): CB 67.213 67.213 69.140 -1.927 RESID 6 (T): H 8.224 8.224 8.295 -0.071 RESID 7 (I): N 123.882 123.882 126.811 -2.929 RESID 7 (I): HA 4.138 4.138 4.167 -0.029 RESID 7 (I): C 173.572 173.572 177.341 -3.769 RESID 7 (I): CA 58.482 58.482 61.573 -3.091 RESID 7 (I): CB 36.069 36.069 38.620 -2.551 RESID 7 (I): H 8.247 8.247 8.487 -0.240 RESID 8 (S): N 120.287 120.287 123.866 -3.579 RESID 8 (S): HA 4.445 4.445 4.591 -0.146 RESID 8 (S): C 171.926 171.926 174.512 -2.586 RESID 8 (S): CA 55.522 55.522 58.066 -2.544 RESID 8 (S): CB 61.073 61.073 61.809 -0.735 RESID 8 (S): H 8.402 8.402 8.770 -0.368 RESID 9 (S): N 118.425 118.425 118.314 0.111 RESID 9 (S): HA 4.525 4.525 4.321 0.204 RESID 9 (S): C 172.663 172.663 174.498 -1.835 RESID 9 (S): CA 55.897 55.897 59.535 -3.639 RESID 9 (S): CB 61.375 61.375 62.211 -0.836 RESID 9 (S): H 8.362 8.362 8.107 0.255 RESID 10 (T): N 115.676 115.676 113.386 2.290 RESID 10 (T): HA 4.232 4.232 4.448 -0.216 RESID 10 (T): C 173.070 173.070 175.612 -2.542 RESID 10 (T): CA 60.318 60.318 63.012 -2.694 RESID 10 (T): CB 67.205 67.205 69.120 -1.915 RESID 10 (T): H 8.274 8.274 8.079 0.195 RESID 11 (A): N 124.726 124.726 125.158 -0.432 RESID 11 (A): HA 3.987 3.987 4.176 -0.189 RESID 11 (A): C 176.825 176.825 179.480 -2.655 RESID 11 (A): CA 52.541 52.541 55.140 -2.599 RESID 11 (A): CB 15.889 15.889 18.353 -2.464 RESID 11 (A): H 8.347 8.347 8.263 0.084 RESID 12 (Q): N 117.915 117.915 117.556 0.359 RESID 12 (Q): HA 3.789 3.789 4.129 -0.340 RESID 12 (Q): C 174.697 174.697 177.578 -2.881 RESID 12 (Q): CA 55.004 55.004 57.859 -2.856 RESID 12 (Q): CB 26.225 26.225 28.661 -2.436 RESID 12 (Q): H 8.194 8.194 8.310 -0.116 RESID 13 (E): N 118.510 118.510 119.318 -0.808 RESID 13 (E): HA 4.103 4.103 4.119 -0.016 RESID 13 (E): C 176.192 176.192 179.216 -3.024 RESID 13 (E): CA 56.315 56.315 58.678 -2.363 RESID 13 (E): CB 26.033 26.033 29.696 -3.663 RESID 13 (E): H 7.917 7.917 7.712 0.205 RESID 14 (R): N 118.193 118.193 119.472 -1.279 RESID 14 (R): HA 3.968 3.968 4.078 -0.110 RESID 14 (R): C 176.764 176.764 178.599 -1.835 RESID 14 (R): CA 57.283 57.283 59.082 -1.799 RESID 14 (R): CB 27.237 27.237 29.695 -2.458 RESID 14 (R): H 7.907 7.907 8.228 -0.321 RESID 15 (V): N 117.991 117.991 115.124 2.867 RESID 15 (V): HA 3.903 3.903 3.950 -0.047 RESID 15 (V): C 174.922 174.922 177.031 -2.109 RESID 15 (V): CA 62.831 62.831 64.334 -1.503 RESID 15 (V): CB 28.723 28.723 30.853 -2.130 RESID 15 (V): H 7.658 7.658 7.422 0.236 RESID 16 (D): N 124.314 124.314 120.546 3.768 RESID 16 (D): HA 4.316 4.316 4.404 -0.088 RESID 16 (D): C 176.462 176.462 178.085 -1.623 RESID 16 (D): CA 55.326 55.326 57.674 -2.348 RESID 16 (D): CB 36.669 36.669 41.155 -4.486 RESID 16 (D): H 8.291 8.291 8.039 0.252 RESID 17 (L): N 120.212 120.212 119.355 0.857 RESID 17 (L): HA 4.054 4.054 4.077 -0.023 RESID 17 (L): C 177.171 177.171 178.772 -1.601 RESID 17 (L): CA 54.980 54.980 58.137 -3.157 RESID 17 (L): CB 38.845 38.845 42.033 -3.188 RESID 17 (L): H 8.172 8.172 7.528 0.644 RESID 18 (E): N 120.587 120.587 119.676 0.911 RESID 18 (E): HA 4.193 4.193 3.986 0.207 RESID 18 (E): C 175.997 175.997 178.768 -2.771 RESID 18 (E): CA 56.102 56.102 59.330 -3.228 RESID 18 (E): CB 26.072 26.072 28.921 -2.849 RESID 18 (E): H 7.876 7.876 7.792 0.084 RESID 19 (A): N 121.800 121.800 122.851 -1.051 RESID 19 (A): HA 3.791 3.791 4.141 -0.350 RESID 19 (A): C 175.708 175.708 179.729 -4.021 RESID 19 (A): CA 52.852 52.852 54.963 -2.111 RESID 19 (A): CB 14.154 14.154 18.319 -4.165 RESID 19 (A): H 7.792 7.792 7.771 0.021 RESID 20 (V): N 118.680 118.680 119.249 -0.569 RESID 20 (V): HA 3.300 3.300 3.594 -0.294 RESID 20 (V): C 176.276 176.276 177.963 -1.687 RESID 20 (V): CA 63.807 63.807 66.314 -2.507 RESID 20 (V): CB 29.551 29.551 31.562 -2.011 RESID 20 (V): H 7.712 7.712 7.838 -0.126 RESID 21 (R): N 121.935 121.935 120.764 1.171 RESID 21 (R): HA 3.995 3.995 4.080 -0.085 RESID 21 (R): C 176.828 176.828 178.564 -1.736 RESID 21 (R): CA 56.660 56.660 58.420 -1.760 RESID 21 (R): CB 27.290 27.290 29.556 -2.266 RESID 21 (R): H 8.444 8.444 8.223 0.221 RESID 22 (L): N 119.327 119.327 119.530 -0.203 RESID 22 (L): HA 3.995 3.995 4.120 -0.125 RESID 22 (L): C 175.664 175.664 178.590 -2.926 RESID 22 (L): CA 54.868 54.868 58.130 -3.262 RESID 22 (L): CB 39.135 39.135 41.575 -2.439 RESID 22 (L): H 8.248 8.248 8.162 0.086 RESID 23 (A): N 121.202 121.202 122.202 -1.000 RESID 23 (A): HA 3.735 3.735 3.962 -0.227 RESID 23 (A): C 175.492 175.492 179.627 -4.135 RESID 23 (A): CA 53.069 53.069 55.321 -2.252 RESID 23 (A): CB 14.067 14.067 18.021 -3.954 RESID 23 (A): H 8.392 8.392 8.650 -0.258 RESID 24 (S): N 112.377 112.377 115.107 -2.730 RESID 24 (S): HA 4.214 4.214 4.277 -0.063 RESID 24 (S): C 174.773 174.773 176.401 -1.628 RESID 24 (S): CA 59.258 59.258 62.706 -3.448 RESID 24 (S): CB 60.149 60.149 63.006 -2.857 RESID 24 (S): H 7.690 7.690 7.988 -0.298 RESID 25 (I): N 123.886 123.886 122.361 1.525 RESID 25 (I): HA 3.842 3.842 4.031 -0.189 RESID 25 (I): C 176.487 176.487 178.166 -1.679 RESID 25 (I): CA 61.993 61.993 62.317 -0.324 RESID 25 (I): CB 35.932 35.932 36.421 -0.489 RESID 25 (I): H 7.837 7.837 8.085 -0.248 RESID 26 (V): N 122.538 122.538 121.262 1.276 RESID 26 (V): HA 3.388 3.388 3.625 -0.237 RESID 26 (V): C 174.624 174.624 177.729 -3.105 RESID 26 (V): CA 64.915 64.915 67.587 -2.672 RESID 26 (V): CB 27.895 27.895 31.288 -3.393 RESID 26 (V): H 8.804 8.804 8.639 0.165 RESID 27 (D): N 120.433 120.433 120.052 0.381 RESID 27 (D): HA 4.164 4.164 4.313 -0.149 RESID 27 (D): C 174.966 174.966 178.427 -3.461 RESID 27 (D): CA 55.329 55.329 57.479 -2.150 RESID 27 (D): CB 37.854 37.854 40.650 -2.796 RESID 27 (D): H 8.719 8.719 8.486 0.233 RESID 28 (S): N 112.397 112.397 115.651 -3.254 RESID 28 (S): HA 4.073 4.073 4.176 -0.103 RESID 28 (S): C 174.405 174.405 176.732 -2.327 RESID 28 (S): CA 59.115 59.115 61.955 -2.840 RESID 28 (S): CB 60.125 60.125 63.098 -2.973 RESID 28 (S): H 7.599 7.599 8.148 -0.549 RESID 29 (R): N 123.945 123.945 122.319 1.626 RESID 29 (R): HA 4.027 4.027 3.982 0.045 RESID 29 (R): C 175.902 175.902 178.050 -2.148 RESID 29 (R): CA 54.274 54.274 57.785 -3.511 RESID 29 (R): CB 27.740 27.740 28.992 -1.252 RESID 29 (R): H 7.769 7.769 7.688 0.081 RESID 30 (L): N 121.580 121.580 120.502 1.078 RESID 30 (L): HA 3.749 3.749 3.984 -0.235 RESID 30 (L): C 177.474 177.474 179.641 -2.167 RESID 30 (L): CA 55.313 55.313 57.825 -2.512 RESID 30 (L): CB 39.029 39.029 41.805 -2.776 RESID 30 (L): H 8.665 8.665 8.270 0.395 RESID 31 (I): N 119.330 119.330 117.368 1.962 RESID 31 (I): HA 3.691 3.691 3.754 -0.063 RESID 31 (I): C 175.341 175.341 177.780 -2.439 RESID 31 (I): CA 61.512 61.512 64.026 -2.514 RESID 31 (I): CB 35.567 35.567 37.894 -2.327 RESID 31 (I): H 8.226 8.226 8.419 -0.193 RESID 32 (G): N 106.092 106.092 105.858 0.234 RESID 32 (G): C 172.413 172.413 174.904 -2.491 RESID 32 (G): CA 43.497 43.497 46.607 -3.110 RESID 32 (G): H 7.767 7.767 7.717 0.050 RESID 33 (T): N 110.966 110.966 112.714 -1.748 RESID 33 (T): HA 4.455 4.455 4.354 0.101 RESID 33 (T): C 172.714 172.714 174.723 -2.009 RESID 33 (T): CA 60.032 60.032 62.381 -2.349 RESID 33 (T): CB 68.287 68.287 69.775 -1.488 RESID 33 (T): H 8.102 8.102 7.878 0.224 RESID 34 (G): N 110.320 110.320 110.535 -0.215 RESID 34 (G): C 170.505 170.505 173.791 -3.286 RESID 34 (G): CA 42.583 42.583 45.112 -2.529 RESID 34 (G): H 8.072 8.072 8.078 -0.006 RESID 35 (S): N 112.944 112.944 114.427 -1.483 RESID 35 (S): HA 4.385 4.385 4.833 -0.448 RESID 35 (S): C 169.537 169.537 172.466 -2.929 RESID 35 (S): CA 54.794 54.794 58.226 -3.432 RESID 35 (S): CB 62.029 62.029 66.746 -4.717 RESID 35 (S): H 7.719 7.719 7.573 0.146 RESID 36 (V): N 118.566 118.566 121.671 -3.105 RESID 36 (V): HA 4.033 4.033 4.206 -0.173 RESID 36 (V): C 169.876 169.876 173.873 -3.997 RESID 36 (V): CA 58.565 58.565 60.040 -1.475 RESID 36 (V): CB 30.952 30.952 34.128 -3.176 RESID 36 (V): H 8.490 8.490 8.210 0.280 RESID 37 (D): N 121.640 121.640 125.170 -3.530 RESID 37 (D): HA 4.802 4.802 4.904 -0.102 RESID 37 (D): C 172.806 172.806 176.257 -3.451 RESID 37 (D): CA 49.043 49.043 53.013 -3.970 RESID 37 (D): CB 40.206 40.206 44.394 -4.188 RESID 37 (D): H 7.195 7.195 8.282 -1.087 RESID 38 (E): N 120.018 120.018 120.571 -0.553 RESID 38 (E): HA 3.657 3.657 3.932 -0.275 RESID 38 (E): C 174.753 174.753 177.161 -2.408 RESID 38 (E): CA 57.492 57.492 60.472 -2.980 RESID 38 (E): CB 26.079 26.079 29.747 -3.668 RESID 38 (E): H 8.908 8.908 8.935 -0.027 RESID 39 (D): N 118.668 118.668 116.941 1.727 RESID 39 (D): HA 4.246 4.246 4.469 -0.223 RESID 39 (D): C 175.393 175.393 177.784 -2.391 RESID 39 (D): CA 54.864 54.864 56.549 -1.685 RESID 39 (D): CB 36.970 36.970 40.315 -3.345 RESID 39 (D): H 8.242 8.242 8.748 -0.506 RESID 40 (F): N 119.851 119.851 119.892 -0.041 RESID 40 (F): HA 4.204 4.204 4.400 -0.196 RESID 40 (F): C 174.929 174.929 176.440 -1.511 RESID 40 (F): CA 58.171 58.171 60.481 -2.310 RESID 40 (F): CB 36.833 36.833 40.087 -3.253 RESID 40 (F): H 8.037 8.037 7.832 0.205 RESID 41 (L): N 117.882 117.882 118.013 -0.131 RESID 41 (L): HA 3.522 3.522 4.202 -0.680 RESID 41 (L): C 175.938 175.938 178.868 -2.930 RESID 41 (L): CA 54.860 54.860 56.666 -1.806 RESID 41 (L): CB 39.231 39.231 42.440 -3.209 RESID 41 (L): H 7.816 7.816 7.800 0.016 RESID 42 (R): N 118.360 118.360 118.983 -0.623 RESID 42 (R): HA 3.740 3.740 4.016 -0.276 RESID 42 (R): C 175.435 175.435 177.171 -1.736 RESID 42 (R): CA 56.971 56.971 59.021 -2.050 RESID 42 (R): CB 27.264 27.264 29.781 -2.517 RESID 42 (R): H 8.540 8.540 8.028 0.512 RESID 43 (E): N 114.947 114.947 116.872 -1.925 RESID 43 (E): HA 4.050 4.050 4.222 -0.172 RESID 43 (E): C 174.518 174.518 177.425 -2.907 RESID 43 (E): CA 54.571 54.571 57.635 -3.064 RESID 43 (E): CB 26.041 26.041 29.056 -3.015 RESID 43 (E): H 7.223 7.223 8.142 -0.919 RESID 44 (Q): N 114.109 114.109 116.467 -2.358 RESID 44 (Q): HA 4.106 4.106 4.328 -0.222 RESID 44 (Q): C 173.777 173.777 177.439 -3.662 RESID 44 (Q): CA 52.181 52.181 55.788 -3.607 RESID 44 (Q): CB 25.870 25.870 29.563 -3.693 RESID 44 (Q): H 7.372 7.372 8.069 -0.697 RESID 45 (I): N 117.470 117.470 118.272 -0.802 RESID 45 (I): HA 3.948 3.948 3.734 0.214 RESID 45 (I): C 172.305 172.305 177.065 -4.760 RESID 45 (I): CA 58.505 58.505 63.772 -5.267 RESID 45 (I): CB 35.700 35.700 37.669 -1.969 RESID 45 (I): H 7.235 7.235 7.513 -0.278 RESID 46 (R): N 122.996 122.996 114.967 8.029 RESID 46 (R): HA 4.190 4.190 4.048 0.142 RESID 46 (R): C 172.992 172.992 175.550 -2.558 RESID 46 (R): CA 53.761 53.761 57.916 -4.155 RESID 46 (R): CB 27.952 27.952 28.025 -0.073 RESID 46 (R): H 8.336 8.336 8.714 -0.378 RESID 47 (D): N 118.676 118.676 116.780 1.896 RESID 47 (D): HA 4.448 4.448 4.627 -0.179 RESID 47 (D): C 172.520 172.520 174.923 -2.403 RESID 47 (D): CA 51.890 51.890 54.362 -2.472 RESID 47 (D): CB 37.657 37.657 42.507 -4.850 RESID 47 (D): H 8.313 8.313 8.021 0.292 RESID 48 (A): N 120.922 120.922 121.869 -0.947 RESID 48 (A): HA 4.369 4.369 4.533 -0.164 RESID 48 (A): C 174.295 174.295 177.133 -2.838 RESID 48 (A): CA 49.637 49.637 51.649 -2.012 RESID 48 (A): CB 16.214 16.214 19.994 -3.780 RESID 48 (A): H 7.824 7.824 7.402 0.422 RESID 49 (R): N 118.644 118.644 120.109 -1.465 RESID 49 (R): HA 4.342 4.342 4.077 0.265 RESID 49 (R): C 172.504 172.504 176.424 -3.920 RESID 49 (R): CA 53.909 53.909 57.566 -3.657 RESID 49 (R): CB 28.343 28.343 30.923 -2.580 RESID 49 (R): H 7.911 7.911 8.381 -0.470 RESID 50 (Y): N 119.470 119.470 114.980 4.490 RESID 50 (Y): HA 5.291 5.291 4.962 0.330 RESID 50 (Y): C 170.470 170.470 174.108 -3.638 RESID 50 (Y): CA 53.268 53.268 55.168 -1.900 RESID 50 (Y): CB 39.513 39.513 40.292 -0.779 RESID 50 (Y): H 7.639 7.639 8.015 -0.376 RESID 51 (A): N 127.418 127.418 125.392 2.026 RESID 51 (A): HA 5.221 5.221 5.168 0.053 RESID 51 (A): C 171.328 171.328 175.570 -4.242 RESID 51 (A): CA 47.433 47.433 50.248 -2.815 RESID 51 (A): CB 20.312 20.312 21.696 -1.384 RESID 51 (A): H 8.222 8.222 8.584 -0.362 RESID 52 (V): N 117.832 117.832 121.821 -3.989 RESID 52 (V): HA 4.667 4.667 5.170 -0.503 RESID 52 (V): C 172.436 172.436 174.215 -1.779 RESID 52 (V): CA 57.757 57.757 60.703 -2.946 RESID 52 (V): CB 32.103 32.103 36.291 -4.188 RESID 52 (V): H 8.753 8.753 8.995 -0.242 RESID 53 (I): N 128.027 128.027 125.267 2.760 RESID 53 (I): HA 4.842 4.842 4.617 0.225 RESID 53 (I): C 172.110 172.110 173.663 -1.553 RESID 53 (I): CA 56.753 56.753 59.059 -2.306 RESID 53 (I): CB 37.159 37.159 41.464 -4.305 RESID 53 (I): H 9.261 9.261 8.991 0.270 RESID 54 (R): N 127.885 127.885 128.298 -0.413 RESID 54 (R): HA 4.753 4.753 4.685 0.068 RESID 54 (R): C 172.285 172.285 173.946 -1.661 RESID 54 (R): CA 52.260 52.260 54.451 -2.191 RESID 54 (R): CB 27.892 27.892 31.089 -3.197 RESID 54 (R): H 8.686 8.686 8.726 -0.040 RESID 55 (I): N 129.907 129.907 124.635 5.272 RESID 55 (I): HA 4.153 4.153 4.430 -0.277 RESID 55 (I): CA 55.595 55.595 57.842 -2.247 RESID 55 (I): CB 37.613 37.613 39.239 -1.626 RESID 55 (I): H 9.292 9.292 8.288 1.004 RESID 56 (P): HA 4.192 4.192 4.425 -0.233 RESID 56 (P): C 174.787 174.787 177.898 -3.111 RESID 56 (P): CA 61.734 61.734 63.740 -2.006 RESID 56 (P): CB 28.913 28.913 31.677 -2.764 RESID 57 (G): N 111.828 111.828 111.094 0.734 RESID 57 (G): C 171.039 171.039 173.622 -2.583 RESID 57 (G): CA 42.817 42.817 44.843 -2.026 RESID 57 (G): H 8.708 8.708 8.735 -0.027 RESID 58 (Q): N 118.457 118.457 119.676 -1.219 RESID 58 (Q): HA 4.900 4.900 4.844 0.056 RESID 58 (Q): CA 50.272 50.272 52.994 -2.722 RESID 58 (Q): CB 27.154 27.154 29.760 -2.606 RESID 58 (Q): H 7.909 7.909 7.567 0.342 RESID 59 (P): HA 4.436 4.436 4.446 -0.010 RESID 59 (P): C 174.607 174.607 176.466 -1.859 RESID 59 (P): CA 60.055 60.055 62.870 -2.815 RESID 59 (P): CB 29.177 29.177 32.239 -3.062 RESID 60 (V): N 122.695 122.695 120.634 2.061 RESID 60 (V): HA 3.955 3.955 4.031 -0.076 RESID 60 (V): C 172.403 172.403 176.143 -3.740 RESID 60 (V): CA 60.895 60.895 62.552 -1.657 RESID 60 (V): CB 29.642 29.642 32.337 -2.695 RESID 60 (V): H 8.364 8.364 8.157 0.207 RESID 61 (V): N 126.097 126.097 127.969 -1.872 RESID 61 (V): HA 4.300 4.300 4.363 -0.063 RESID 61 (V): C 170.891 170.891 174.627 -3.736 RESID 61 (V): CA 58.814 58.814 61.083 -2.269 RESID 61 (V): CB 31.198 31.198 34.371 -3.173 RESID 61 (V): H 8.023 8.023 8.173 -0.150 RESID 62 (E): N 126.097 126.097 125.366 0.731 RESID 62 (E): HA 5.159 5.159 5.013 0.146 RESID 62 (E): C 172.252 172.252 175.362 -3.110 RESID 62 (E): CA 51.540 51.540 55.058 -3.518 RESID 62 (E): CB 30.300 30.300 32.678 -2.378 RESID 62 (E): H 8.591 8.591 8.517 0.074 RESID 63 (V): N 120.374 120.374 123.719 -3.345 RESID 63 (V): HA 4.393 4.393 4.145 0.248 RESID 63 (V): C 171.040 171.040 176.560 -5.520 RESID 63 (V): CA 57.833 57.833 61.651 -3.818 RESID 63 (V): CB 32.577 32.577 32.980 -0.403 RESID 63 (V): H 8.732 8.732 8.863 -0.131 RESID 64 (G): N 109.935 109.935 114.137 -4.202 RESID 64 (G): C 171.656 171.656 173.776 -2.120 RESID 64 (G): CA 41.177 41.177 46.004 -4.827 RESID 64 (G): H 8.259 8.259 8.492 -0.233 RESID 65 (T): N 115.478 115.478 115.430 0.048 RESID 65 (T): HA 4.342 4.342 4.293 0.049 RESID 65 (T): C 170.663 170.663 172.392 -1.729 RESID 65 (T): CA 58.357 58.357 59.884 -1.527 RESID 65 (T): CB 67.923 67.923 71.465 -3.542 RESID 65 (T): H 8.123 8.123 7.539 0.584 RESID 66 (K): N 130.775 130.775 124.337 6.438 RESID 66 (K): HA 2.930 2.930 4.192 -1.262 RESID 66 (K): CA 52.190 52.190 55.115 -2.925 RESID 66 (K): CB 29.690 29.690 32.910 -3.220 RESID 66 (K): H 8.472 8.472 8.141 0.331 RESID 67 (P): HA 4.411 4.411 4.674 -0.263 RESID 67 (P): C 173.211 173.211 176.843 -3.632 RESID 67 (P): CA 59.566 59.566 62.449 -2.883 RESID 67 (P): CB 29.403 29.403 32.489 -3.086 RESID 68 (T): N 111.983 111.983 114.012 -2.029 RESID 68 (T): HA 4.277 4.277 4.246 0.031 RESID 68 (T): C 171.720 171.720 175.672 -3.952 RESID 68 (T): CA 58.193 58.193 63.211 -5.018 RESID 68 (T): CB 67.723 67.723 69.246 -1.523 RESID 68 (T): H 8.091 8.091 8.240 -0.149 RESID 69 (G): N 109.918 109.918 108.462 1.456 RESID 69 (G): C 170.783 170.783 174.432 -3.649 RESID 69 (G): CA 42.056 42.056 44.709 -2.653 RESID 69 (G): H 8.119 8.119 8.033 0.086 RESID 70 (D): N 123.294 123.294 124.889 -1.595 RESID 70 (D): HA 4.549 4.549 4.836 -0.287 RESID 70 (D): C 173.651 173.651 175.209 -1.558 RESID 70 (D): CA 51.861 51.861 54.794 -2.933 RESID 70 (D): CB 37.733 37.733 39.025 -1.292 RESID 70 (D): H 8.444 8.444 8.691 -0.247 RESID 71 (V): N 117.772 117.772 113.194 4.578 RESID 71 (V): HA 4.707 4.707 5.071 -0.364 RESID 71 (V): C 172.992 172.992 174.265 -1.273 RESID 71 (V): CA 57.376 57.376 59.106 -1.730 RESID 71 (V): CB 33.022 33.022 35.629 -2.607 RESID 71 (V): H 8.173 8.173 7.734 0.439 RESID 72 (L): N 123.435 123.435 122.479 0.956 RESID 72 (L): HA 4.636 4.636 4.612 0.024 RESID 72 (L): C 173.189 173.189 175.874 -2.685 RESID 72 (L): CA 51.207 51.207 54.213 -3.006 RESID 72 (L): CB 41.638 41.638 43.606 -1.968 RESID 72 (L): H 8.859 8.859 8.853 0.006 RESID 73 (Q): N 119.520 119.520 121.714 -2.194 RESID 73 (Q): HA 5.345 5.345 5.137 0.208 RESID 73 (Q): C 172.249 172.249 175.517 -3.268 RESID 73 (Q): CA 51.333 51.333 54.511 -3.178 RESID 73 (Q): CB 29.770 29.770 31.619 -1.849 RESID 73 (Q): H 9.196 9.196 8.344 0.852 RESID 74 (G): N 113.513 113.513 111.609 1.904 RESID 74 (G): C 169.072 169.072 171.949 -2.877 RESID 74 (G): CA 41.297 41.297 43.606 -2.309 RESID 74 (G): H 9.373 9.373 9.128 0.245 RESID 75 (R): N 122.479 122.479 123.209 -0.730 RESID 75 (R): HA 5.502 5.502 5.426 0.076 RESID 75 (R): C 172.348 172.348 174.095 -1.747 RESID 75 (R): CA 51.758 51.758 55.594 -3.836 RESID 75 (R): CB 31.818 31.818 34.231 -2.413 RESID 75 (R): H 8.615 8.615 8.465 0.150 RESID 76 (A): N 122.346 122.346 128.083 -5.737 RESID 76 (A): HA 4.536 4.536 4.824 -0.288 RESID 76 (A): C 172.704 172.704 174.657 -1.953 RESID 76 (A): CA 49.027 49.027 51.372 -2.345 RESID 76 (A): CB 20.025 20.025 23.090 -3.065 RESID 76 (A): H 8.590 8.590 9.079 -0.489 RESID 77 (T): N 116.961 116.961 117.042 -0.081 RESID 77 (T): HA 4.988 4.988 5.161 -0.173 RESID 77 (T): C 172.800 172.800 174.743 -1.943 RESID 77 (T): CA 58.344 58.344 61.010 -2.666 RESID 77 (T): CB 67.712 67.712 70.273 -2.561 RESID 77 (T): H 8.491 8.491 8.300 0.191 RESID 78 (G): N 111.103 111.103 113.330 -2.227 RESID 78 (G): C 172.567 172.567 174.458 -1.891 RESID 78 (G): CA 41.309 41.309 44.067 -2.758 RESID 78 (G): H 8.649 8.649 8.588 0.061 RESID 79 (E): N 123.423 123.423 119.864 3.559 RESID 79 (E): HA 3.996 3.996 4.286 -0.290 RESID 79 (E): C 175.466 175.466 177.463 -1.997 RESID 79 (E): CA 55.459 55.459 58.238 -2.779 RESID 79 (E): CB 26.067 26.067 29.619 -3.552 RESID 79 (E): H 10.375 10.375 8.867 1.508 RESID 80 (E): N 113.846 113.846 117.681 -3.835 RESID 80 (E): HA 4.358 4.358 4.396 -0.038 RESID 80 (E): C 173.293 173.293 176.855 -3.562 RESID 80 (E): CA 51.776 51.776 55.970 -4.194 RESID 80 (E): CB 24.731 24.731 29.681 -4.950 RESID 80 (E): H 7.679 7.679 8.290 -0.611 RESID 81 (G): N 105.493 105.493 108.856 -3.363 RESID 81 (G): C 170.427 170.427 174.070 -3.643 RESID 81 (G): CA 42.612 42.612 45.039 -2.427 RESID 81 (G): H 7.476 7.476 7.583 -0.107 RESID 82 (E): N 122.160 122.160 118.999 3.161 RESID 82 (E): HA 4.954 4.954 4.361 0.593 RESID 82 (E): C 171.004 171.004 175.512 -4.508 RESID 82 (E): CA 51.321 51.321 55.586 -4.264 RESID 82 (E): CB 26.066 26.066 30.947 -4.881 RESID 82 (E): H 9.585 9.585 8.000 1.585 RESID 83 (T): N 114.756 114.756 116.365 -1.609 RESID 83 (T): HA 4.990 4.990 5.198 -0.208 RESID 83 (T): C 170.909 170.909 173.354 -2.445 RESID 83 (T): CA 57.957 57.957 61.965 -4.008 RESID 83 (T): CB 68.271 68.271 71.087 -2.816 RESID 83 (T): H 8.490 8.490 8.418 0.072 RESID 84 (V): N 122.639 122.639 126.109 -3.470 RESID 84 (V): HA 4.655 4.655 4.662 -0.007 RESID 84 (V): C 170.962 170.962 173.449 -2.487 RESID 84 (V): CA 58.297 58.297 60.776 -2.478 RESID 84 (V): CB 32.224 32.224 35.215 -2.991 RESID 84 (V): H 9.001 9.001 9.169 -0.168 RESID 85 (L): N 129.903 129.903 127.060 2.843 RESID 85 (L): HA 5.392 5.392 5.521 -0.129 RESID 85 (L): C 172.346 172.346 174.150 -1.804 RESID 85 (L): CA 50.797 50.797 53.403 -2.606 RESID 85 (L): CB 42.515 42.515 47.002 -4.487 RESID 85 (L): H 8.610 8.610 8.971 -0.361 RESID 86 (V): N 122.778 122.778 123.409 -0.631 RESID 86 (V): HA 5.041 5.041 5.030 0.011 RESID 86 (V): C 172.570 172.570 173.765 -1.195 RESID 86 (V): CA 57.200 57.200 59.606 -2.406 RESID 86 (V): CB 32.275 32.275 35.877 -3.602 RESID 86 (V): H 9.228 9.228 9.171 0.057 RESID 87 (E): N 120.437 120.437 127.203 -6.766 RESID 87 (E): HA 5.731 5.731 5.528 0.203 RESID 87 (E): C 172.267 172.267 174.975 -2.708 RESID 87 (E): CA 51.349 51.349 54.693 -3.344 RESID 87 (E): CB 31.124 31.124 33.999 -2.875 RESID 87 (E): H 8.851 8.851 9.260 -0.409 RESID 88 (E): N 118.525 118.525 121.531 -3.006 RESID 88 (E): HA 5.001 5.001 4.796 0.205 RESID 88 (E): CA 49.917 49.917 52.841 -2.924 RESID 88 (E): CB 29.947 29.947 32.176 -2.229 RESID 88 (E): H 8.380 8.380 8.630 -0.250 RESID 89 (P): HA 4.529 4.529 4.294 0.235 RESID 89 (P): C 172.774 172.774 176.702 -3.928 RESID 89 (P): CA 60.381 60.381 63.248 -2.867 RESID 89 (P): CB 29.334 29.334 32.089 -2.755 N HA C CA CB H RESID 3 (E): 0.492 -0.372 -1.235 -2.087 -4.718 0.092 RESID 4 (T): -0.664 -0.231 -2.040 -2.371 -3.109 -0.045 RESID 5 (R): 0.493 -0.123 -3.053 -2.471 -2.715 -0.147 RESID 6 (T): -1.869 0.035 -2.956 -3.338 -1.927 -0.071 RESID 7 (I): -2.929 -0.029 -3.769 -3.091 -2.551 -0.240 RESID 8 (S): -3.579 -0.146 -2.586 -2.544 -0.735 -0.368 RESID 9 (S): 0.111 0.204 -1.835 -3.639 -0.836 0.255 RESID 10 (T): 2.290 -0.216 -2.542 -2.694 -1.915 0.195 RESID 11 (A): -0.432 -0.189 -2.655 -2.599 -2.464 0.084 RESID 12 (Q): 0.359 -0.340 -2.881 -2.856 -2.436 -0.116 RESID 13 (E): -0.808 -0.016 -3.024 -2.363 -3.663 0.205 RESID 14 (R): -1.279 -0.110 -1.835 -1.799 -2.458 -0.321 RESID 15 (V): 2.867 -0.047 -2.109 -1.503 -2.130 0.236 RESID 16 (D): 3.768 -0.088 -1.623 -2.348 -4.486 0.252 RESID 17 (L): 0.857 -0.023 -1.601 -3.157 -3.188 0.644 RESID 18 (E): 0.911 0.207 -2.771 -3.228 -2.849 0.084 RESID 19 (A): -1.051 -0.350 -4.021 -2.111 -4.165 0.021 RESID 20 (V): -0.569 -0.294 -1.687 -2.507 -2.011 -0.126 RESID 21 (R): 1.171 -0.085 -1.736 -1.760 -2.266 0.221 RESID 22 (L): -0.203 -0.125 -2.926 -3.262 -2.439 0.086 RESID 23 (A): -1.000 -0.227 -4.135 -2.252 -3.954 -0.258 RESID 24 (S): -2.730 -0.063 -1.628 -3.448 -2.857 -0.298 RESID 25 (I): 1.525 -0.189 -1.679 -0.324 -0.489 -0.248 RESID 26 (V): 1.276 -0.237 -3.105 -2.672 -3.393 0.165 RESID 27 (D): 0.381 -0.149 -3.461 -2.150 -2.796 0.233 RESID 28 (S): -3.254 -0.103 -2.327 -2.840 -2.973 -0.549 RESID 29 (R): 1.626 0.045 -2.148 -3.511 -1.252 0.081 RESID 30 (L): 1.078 -0.235 -2.167 -2.512 -2.776 0.395 RESID 31 (I): 1.962 -0.063 -2.439 -2.514 -2.327 -0.193 RESID 32 (G): 0.234 ----- -2.491 -3.110 ----- 0.050 RESID 33 (T): -1.748 0.101 -2.009 -2.349 -1.488 0.224 RESID 34 (G): -0.215 ----- -3.286 -2.529 ----- -0.006 RESID 35 (S): -1.483 -0.448 -2.929 -3.432 -4.717 0.146 RESID 36 (V): -3.105 -0.173 -3.997 -1.475 -3.176 0.280 RESID 37 (D): -3.530 -0.102 -3.451 -3.970 -4.188 -1.087 RESID 38 (E): -0.553 -0.275 -2.408 -2.980 -3.668 -0.027 RESID 39 (D): 1.727 -0.223 -2.391 -1.685 -3.345 -0.506 RESID 40 (F): -0.041 -0.196 -1.511 -2.310 -3.253 0.205 RESID 41 (L): -0.131 -0.680 -2.930 -1.806 -3.209 0.016 RESID 42 (R): -0.623 -0.276 -1.736 -2.050 -2.517 0.512 RESID 43 (E): -1.925 -0.172 -2.907 -3.064 -3.015 -0.919 RESID 44 (Q): -2.358 -0.222 -3.662 -3.607 -3.693 -0.697 RESID 45 (I): -0.802 0.214 -4.760 -5.267 -1.969 -0.278 RESID 46 (R): 8.029 0.142 -2.558 -4.155 -0.073 -0.378 RESID 47 (D): 1.896 -0.179 -2.403 -2.472 -4.850 0.292 RESID 48 (A): -0.947 -0.164 -2.838 -2.012 -3.780 0.422 RESID 49 (R): -1.465 0.265 -3.920 -3.657 -2.580 -0.470 RESID 50 (Y): 4.490 0.330 -3.638 -1.900 -0.779 -0.376 RESID 51 (A): 2.026 0.053 -4.242 -2.815 -1.384 -0.362 RESID 52 (V): -3.989 -0.503 -1.779 -2.946 -4.188 -0.242 RESID 53 (I): 2.760 0.225 -1.553 -2.306 -4.305 0.270 RESID 54 (R): -0.413 0.068 -1.661 -2.191 -3.197 -0.040 RESID 55 (I): 5.272 -0.277 ----- -2.247 -1.626 1.004 RESID 56 (P): ----- -0.233 -3.111 -2.006 -2.764 ----- RESID 57 (G): 0.734 ----- -2.583 -2.026 ----- -0.027 RESID 58 (Q): -1.219 0.056 ----- -2.722 -2.606 0.342 RESID 59 (P): ----- -0.010 -1.859 -2.815 -3.062 ----- RESID 60 (V): 2.061 -0.076 -3.740 -1.657 -2.695 0.207 RESID 61 (V): -1.872 -0.063 -3.736 -2.269 -3.173 -0.150 RESID 62 (E): 0.731 0.146 -3.110 -3.518 -2.378 0.074 RESID 63 (V): -3.345 0.248 -5.520 -3.818 -0.403 -0.131 RESID 64 (G): -4.202 ----- -2.120 -4.827 ----- -0.233 RESID 65 (T): 0.048 0.049 -1.729 -1.527 -3.542 0.584 RESID 66 (K): 6.438 -1.262 ----- -2.925 -3.220 0.331 RESID 67 (P): ----- -0.263 -3.632 -2.883 -3.086 ----- RESID 68 (T): -2.029 0.031 -3.952 -5.018 -1.523 -0.149 RESID 69 (G): 1.456 ----- -3.649 -2.653 ----- 0.086 RESID 70 (D): -1.595 -0.287 -1.558 -2.933 -1.292 -0.247 RESID 71 (V): 4.578 -0.364 -1.273 -1.730 -2.607 0.439 RESID 72 (L): 0.956 0.024 -2.685 -3.006 -1.968 0.006 RESID 73 (Q): -2.194 0.208 -3.268 -3.178 -1.849 0.852 RESID 74 (G): 1.904 ----- -2.877 -2.309 ----- 0.245 RESID 75 (R): -0.730 0.076 -1.747 -3.836 -2.413 0.150 RESID 76 (A): -5.737 -0.288 -1.953 -2.345 -3.065 -0.489 RESID 77 (T): -0.081 -0.173 -1.943 -2.666 -2.561 0.191 RESID 78 (G): -2.227 ----- -1.891 -2.758 ----- 0.061 RESID 79 (E): 3.559 -0.290 -1.997 -2.779 -3.552 1.508 RESID 80 (E): -3.835 -0.038 -3.562 -4.194 -4.950 -0.611 RESID 81 (G): -3.363 ----- -3.643 -2.427 ----- -0.107 RESID 82 (E): 3.161 0.593 -4.508 -4.264 -4.881 1.585 RESID 83 (T): -1.609 -0.208 -2.445 -4.008 -2.816 0.072 RESID 84 (V): -3.470 -0.007 -2.487 -2.478 -2.991 -0.168 RESID 85 (L): 2.843 -0.129 -1.804 -2.606 -4.487 -0.361 RESID 86 (V): -0.631 0.011 -1.195 -2.406 -3.602 0.057 RESID 87 (E): -6.766 0.203 -2.708 -3.344 -2.875 -0.409 RESID 88 (E): -3.006 0.205 ----- -2.924 -2.229 -0.250 RESID 89 (P): ----- 0.235 -3.928 -2.867 -2.755 ----- DATA CS_STAT_INFO N RMS: 2.592 ppm Count: 84 Average Difference: 0.177 +/- 2.601 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 96 Average Difference: 0.070 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 2.832 ppm Count: 84 Average Difference: 2.682 +/- 0.916 ppm DATA CS_STAT_INFO CA RMS: 2.870 ppm Count: 88 Average Difference: 2.752 +/- 0.820 ppm DATA CS_STAT_INFO CB RMS: 2.998 ppm Count: 80 Average Difference: 2.798 +/- 1.082 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 84 Average Difference: -0.022 +/- 0.423 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.963 115.963 115.354 0.609 RESID 2 (S): HA 4.408 4.408 4.999 -0.591 RESID 2 (S): C 171.788 171.788 173.814 -2.026 RESID 2 (S): CA 55.870 55.870 58.241 -2.371 RESID 2 (S): CB 61.022 61.022 65.340 -4.318 RESID 2 (S): H 8.661 8.661 8.754 -0.093 RESID 3 (E): N 122.941 122.941 120.971 1.970 RESID 3 (E): HA 4.320 4.320 4.589 -0.269 RESID 3 (E): C 173.817 173.817 174.974 -1.157 RESID 3 (E): CA 53.954 53.954 55.459 -1.505 RESID 3 (E): CB 26.837 26.837 31.125 -4.288 RESID 3 (E): H 8.706 8.706 8.791 -0.085 RESID 4 (T): N 116.182 116.182 118.173 -1.991 RESID 4 (T): HA 4.233 4.233 4.407 -0.174 RESID 4 (T): C 171.719 171.719 174.825 -3.106 RESID 4 (T): CA 59.414 59.414 62.649 -3.235 RESID 4 (T): CB 67.009 67.009 69.596 -2.587 RESID 4 (T): H 8.165 8.165 8.298 -0.133 RESID 5 (R): N 124.184 124.184 122.375 1.809 RESID 5 (R): HA 4.360 4.360 4.349 0.011 RESID 5 (R): C 173.520 173.520 175.830 -2.310 RESID 5 (R): CA 53.343 53.343 56.433 -3.090 RESID 5 (R): CB 28.165 28.165 30.395 -2.230 RESID 5 (R): H 8.354 8.354 8.322 0.032 RESID 6 (T): N 116.652 116.652 118.070 -1.418 RESID 6 (T): HA 4.263 4.263 4.316 -0.053 RESID 6 (T): C 171.784 171.784 174.157 -2.373 RESID 6 (T): CA 59.218 59.218 62.438 -3.220 RESID 6 (T): CB 67.213 67.213 69.409 -2.196 RESID 6 (T): H 8.224 8.224 7.867 0.357 RESID 7 (I): N 123.882 123.882 125.396 -1.514 RESID 7 (I): HA 4.138 4.138 4.246 -0.108 RESID 7 (I): C 173.572 173.572 177.517 -3.945 RESID 7 (I): CA 58.482 58.482 59.894 -1.412 RESID 7 (I): CB 36.069 36.069 38.656 -2.587 RESID 7 (I): H 8.247 8.247 8.418 -0.171 RESID 8 (S): N 120.287 120.287 122.892 -2.605 RESID 8 (S): HA 4.445 4.445 4.459 -0.014 RESID 8 (S): C 171.926 171.926 174.487 -2.561 RESID 8 (S): CA 55.522 55.522 58.669 -3.147 RESID 8 (S): CB 61.073 61.073 62.015 -0.942 RESID 8 (S): H 8.402 8.402 8.840 -0.438 RESID 9 (S): N 118.425 118.425 118.910 -0.485 RESID 9 (S): HA 4.525 4.525 4.330 0.195 RESID 9 (S): C 172.663 172.663 174.084 -1.421 RESID 9 (S): CA 55.897 55.897 59.578 -3.681 RESID 9 (S): CB 61.375 61.375 62.081 -0.706 RESID 9 (S): H 8.362 8.362 8.032 0.330 RESID 10 (T): N 115.676 115.676 113.679 1.997 RESID 10 (T): HA 4.232 4.232 4.446 -0.214 RESID 10 (T): C 173.070 173.070 175.498 -2.428 RESID 10 (T): CA 60.318 60.318 63.168 -2.850 RESID 10 (T): CB 67.205 67.205 68.804 -1.599 RESID 10 (T): H 8.274 8.274 8.064 0.210 RESID 11 (A): N 124.726 124.726 123.632 1.094 RESID 11 (A): HA 3.987 3.987 4.298 -0.311 RESID 11 (A): C 176.825 176.825 179.547 -2.722 RESID 11 (A): CA 52.541 52.541 54.909 -2.368 RESID 11 (A): CB 15.889 15.889 18.319 -2.430 RESID 11 (A): H 8.347 8.347 8.164 0.183 RESID 12 (Q): N 117.915 117.915 117.511 0.404 RESID 12 (Q): HA 3.789 3.789 4.129 -0.340 RESID 12 (Q): C 174.697 174.697 177.528 -2.831 RESID 12 (Q): CA 55.004 55.004 57.795 -2.791 RESID 12 (Q): CB 26.225 26.225 28.647 -2.422 RESID 12 (Q): H 8.194 8.194 8.110 0.084 RESID 13 (E): N 118.510 118.510 119.331 -0.821 RESID 13 (E): HA 4.103 4.103 4.122 -0.019 RESID 13 (E): C 176.192 176.192 179.232 -3.040 RESID 13 (E): CA 56.315 56.315 58.847 -2.532 RESID 13 (E): CB 26.033 26.033 29.724 -3.692 RESID 13 (E): H 7.917 7.917 7.875 0.042 RESID 14 (R): N 118.193 118.193 119.605 -1.412 RESID 14 (R): HA 3.968 3.968 4.049 -0.081 RESID 14 (R): C 176.764 176.764 178.568 -1.804 RESID 14 (R): CA 57.283 57.283 59.132 -1.849 RESID 14 (R): CB 27.237 27.237 29.645 -2.408 RESID 14 (R): H 7.907 7.907 8.092 -0.185 RESID 15 (V): N 117.991 117.991 115.327 2.664 RESID 15 (V): HA 3.903 3.903 3.923 -0.020 RESID 15 (V): C 174.922 174.922 177.638 -2.716 RESID 15 (V): CA 62.831 62.831 64.869 -2.038 RESID 15 (V): CB 28.723 28.723 31.342 -2.619 RESID 15 (V): H 7.658 7.658 7.465 0.193 RESID 16 (D): N 124.314 124.314 120.496 3.818 RESID 16 (D): HA 4.316 4.316 4.431 -0.115 RESID 16 (D): C 176.462 176.462 177.801 -1.339 RESID 16 (D): CA 55.326 55.326 57.330 -2.003 RESID 16 (D): CB 36.669 36.669 41.391 -4.722 RESID 16 (D): H 8.291 8.291 8.128 0.163 RESID 17 (L): N 120.212 120.212 119.619 0.593 RESID 17 (L): HA 4.054 4.054 4.133 -0.079 RESID 17 (L): C 177.171 177.171 179.009 -1.838 RESID 17 (L): CA 54.980 54.980 57.549 -2.569 RESID 17 (L): CB 38.845 38.845 41.251 -2.406 RESID 17 (L): H 8.172 8.172 7.547 0.625 RESID 18 (E): N 120.587 120.587 119.500 1.087 RESID 18 (E): HA 4.193 4.193 3.979 0.214 RESID 18 (E): C 175.997 175.997 178.723 -2.726 RESID 18 (E): CA 56.102 56.102 59.474 -3.372 RESID 18 (E): CB 26.072 26.072 28.858 -2.786 RESID 18 (E): H 7.876 7.876 7.865 0.011 RESID 19 (A): N 121.800 121.800 122.544 -0.744 RESID 19 (A): HA 3.791 3.791 4.137 -0.346 RESID 19 (A): C 175.708 175.708 179.833 -4.125 RESID 19 (A): CA 52.852 52.852 54.855 -2.003 RESID 19 (A): CB 14.154 14.154 18.369 -4.215 RESID 19 (A): H 7.792 7.792 7.515 0.277 RESID 20 (V): N 118.680 118.680 119.515 -0.835 RESID 20 (V): HA 3.300 3.300 3.569 -0.269 RESID 20 (V): C 176.276 176.276 177.929 -1.653 RESID 20 (V): CA 63.807 63.807 67.170 -3.363 RESID 20 (V): CB 29.551 29.551 31.317 -1.766 RESID 20 (V): H 7.712 7.712 8.062 -0.350 RESID 21 (R): N 121.935 121.935 119.829 2.106 RESID 21 (R): HA 3.995 3.995 4.038 -0.043 RESID 21 (R): C 176.828 176.828 179.091 -2.263 RESID 21 (R): CA 56.660 56.660 58.904 -2.244 RESID 21 (R): CB 27.290 27.290 29.619 -2.329 RESID 21 (R): H 8.444 8.444 8.329 0.115 RESID 22 (L): N 119.327 119.327 120.044 -0.717 RESID 22 (L): HA 3.995 3.995 4.108 -0.113 RESID 22 (L): C 175.664 175.664 178.550 -2.886 RESID 22 (L): CA 54.868 54.868 57.875 -3.007 RESID 22 (L): CB 39.135 39.135 41.417 -2.282 RESID 22 (L): H 8.248 8.248 7.945 0.303 RESID 23 (A): N 121.202 121.202 122.459 -1.257 RESID 23 (A): HA 3.735 3.735 3.899 -0.164 RESID 23 (A): C 175.492 175.492 179.479 -3.987 RESID 23 (A): CA 53.069 53.069 55.317 -2.248 RESID 23 (A): CB 14.067 14.067 17.830 -3.763 RESID 23 (A): H 8.392 8.392 8.480 -0.088 RESID 24 (S): N 112.377 112.377 115.179 -2.802 RESID 24 (S): HA 4.214 4.214 4.254 -0.040 RESID 24 (S): C 174.773 174.773 176.578 -1.805 RESID 24 (S): CA 59.258 59.258 61.384 -2.126 RESID 24 (S): CB 60.149 60.149 63.355 -3.206 RESID 24 (S): H 7.690 7.690 7.875 -0.185 RESID 25 (I): N 123.886 123.886 122.485 1.401 RESID 25 (I): HA 3.842 3.842 4.017 -0.175 RESID 25 (I): C 176.487 176.487 178.255 -1.768 RESID 25 (I): CA 61.993 61.993 62.350 -0.357 RESID 25 (I): CB 35.932 35.932 36.348 -0.416 RESID 25 (I): H 7.837 7.837 8.241 -0.404 RESID 26 (V): N 122.538 122.538 121.774 0.764 RESID 26 (V): HA 3.388 3.388 3.662 -0.274 RESID 26 (V): C 174.624 174.624 178.023 -3.399 RESID 26 (V): CA 64.915 64.915 67.463 -2.548 RESID 26 (V): CB 27.895 27.895 31.269 -3.374 RESID 26 (V): H 8.804 8.804 8.675 0.129 RESID 27 (D): N 120.433 120.433 120.866 -0.433 RESID 27 (D): HA 4.164 4.164 4.307 -0.143 RESID 27 (D): C 174.966 174.966 179.034 -4.068 RESID 27 (D): CA 55.329 55.329 57.820 -2.491 RESID 27 (D): CB 37.854 37.854 39.935 -2.081 RESID 27 (D): H 8.719 8.719 8.667 0.052 RESID 28 (S): N 112.397 112.397 114.987 -2.590 RESID 28 (S): HA 4.073 4.073 4.228 -0.155 RESID 28 (S): C 174.405 174.405 176.449 -2.044 RESID 28 (S): CA 59.115 59.115 61.759 -2.644 RESID 28 (S): CB 60.125 60.125 63.106 -2.982 RESID 28 (S): H 7.599 7.599 8.444 -0.845 RESID 29 (R): N 123.945 123.945 122.401 1.544 RESID 29 (R): HA 4.027 4.027 3.976 0.051 RESID 29 (R): C 175.902 175.902 177.922 -2.020 RESID 29 (R): CA 54.274 54.274 57.905 -3.631 RESID 29 (R): CB 27.740 27.740 28.965 -1.224 RESID 29 (R): H 7.769 7.769 7.496 0.273 RESID 30 (L): N 121.580 121.580 120.123 1.457 RESID 30 (L): HA 3.749 3.749 3.940 -0.191 RESID 30 (L): C 177.474 177.474 179.116 -1.642 RESID 30 (L): CA 55.313 55.313 57.878 -2.565 RESID 30 (L): CB 39.029 39.029 41.823 -2.794 RESID 30 (L): H 8.665 8.665 8.301 0.364 RESID 31 (I): N 119.330 119.330 118.069 1.261 RESID 31 (I): HA 3.691 3.691 3.814 -0.123 RESID 31 (I): C 175.341 175.341 177.806 -2.465 RESID 31 (I): CA 61.512 61.512 64.084 -2.572 RESID 31 (I): CB 35.567 35.567 37.813 -2.246 RESID 31 (I): H 8.226 8.226 8.546 -0.320 RESID 32 (G): N 106.092 106.092 105.879 0.213 RESID 32 (G): C 172.413 172.413 174.884 -2.471 RESID 32 (G): CA 43.497 43.497 46.617 -3.120 RESID 32 (G): H 7.767 7.767 7.631 0.136 RESID 33 (T): N 110.966 110.966 112.835 -1.869 RESID 33 (T): HA 4.455 4.455 4.356 0.099 RESID 33 (T): C 172.714 172.714 174.768 -2.054 RESID 33 (T): CA 60.032 60.032 62.380 -2.348 RESID 33 (T): CB 68.287 68.287 69.840 -1.553 RESID 33 (T): H 8.102 8.102 7.877 0.225 RESID 34 (G): N 110.320 110.320 110.569 -0.249 RESID 34 (G): C 170.505 170.505 173.803 -3.298 RESID 34 (G): CA 42.583 42.583 45.097 -2.514 RESID 34 (G): H 8.072 8.072 8.229 -0.157 RESID 35 (S): N 112.944 112.944 113.813 -0.869 RESID 35 (S): HA 4.385 4.385 4.677 -0.292 RESID 35 (S): C 169.537 169.537 172.573 -3.036 RESID 35 (S): CA 54.794 54.794 57.952 -3.158 RESID 35 (S): CB 62.029 62.029 66.172 -4.143 RESID 35 (S): H 7.719 7.719 7.634 0.085 RESID 36 (V): N 118.566 118.566 122.456 -3.890 RESID 36 (V): HA 4.033 4.033 4.302 -0.269 RESID 36 (V): C 169.876 169.876 173.924 -4.048 RESID 36 (V): CA 58.565 58.565 60.022 -1.457 RESID 36 (V): CB 30.952 30.952 33.449 -2.497 RESID 36 (V): H 8.490 8.490 8.479 0.011 RESID 37 (D): N 121.640 121.640 128.140 -6.500 RESID 37 (D): HA 4.802 4.802 4.933 -0.131 RESID 37 (D): C 172.806 172.806 176.228 -3.422 RESID 37 (D): CA 49.043 49.043 52.714 -3.671 RESID 37 (D): CB 40.206 40.206 43.769 -3.563 RESID 37 (D): H 7.195 7.195 8.055 -0.860 RESID 38 (E): N 120.018 120.018 120.740 -0.722 RESID 38 (E): HA 3.657 3.657 3.927 -0.270 RESID 38 (E): C 174.753 174.753 177.950 -3.197 RESID 38 (E): CA 57.492 57.492 60.532 -3.040 RESID 38 (E): CB 26.079 26.079 29.821 -3.742 RESID 38 (E): H 8.908 8.908 8.792 0.116 RESID 39 (D): N 118.668 118.668 117.644 1.024 RESID 39 (D): HA 4.246 4.246 4.470 -0.224 RESID 39 (D): C 175.393 175.393 177.734 -2.341 RESID 39 (D): CA 54.864 54.864 56.328 -1.464 RESID 39 (D): CB 36.970 36.970 40.505 -3.535 RESID 39 (D): H 8.242 8.242 8.630 -0.388 RESID 40 (F): N 119.851 119.851 119.107 0.744 RESID 40 (F): HA 4.204 4.204 4.418 -0.214 RESID 40 (F): C 174.929 174.929 176.127 -1.198 RESID 40 (F): CA 58.171 58.171 60.575 -2.404 RESID 40 (F): CB 36.833 36.833 39.871 -3.038 RESID 40 (F): H 8.037 8.037 7.768 0.269 RESID 41 (L): N 117.882 117.882 117.993 -0.111 RESID 41 (L): HA 3.522 3.522 4.167 -0.645 RESID 41 (L): C 175.938 175.938 178.852 -2.914 RESID 41 (L): CA 54.860 54.860 56.670 -1.810 RESID 41 (L): CB 39.231 39.231 42.404 -3.173 RESID 41 (L): H 7.816 7.816 7.630 0.186 RESID 42 (R): N 118.360 118.360 119.002 -0.642 RESID 42 (R): HA 3.740 3.740 4.008 -0.268 RESID 42 (R): C 175.435 175.435 177.011 -1.576 RESID 42 (R): CA 56.971 56.971 58.980 -2.009 RESID 42 (R): CB 27.264 27.264 29.917 -2.653 RESID 42 (R): H 8.540 8.540 8.211 0.329 RESID 43 (E): N 114.947 114.947 116.193 -1.246 RESID 43 (E): HA 4.050 4.050 4.298 -0.248 RESID 43 (E): C 174.518 174.518 177.273 -2.755 RESID 43 (E): CA 54.571 54.571 57.175 -2.604 RESID 43 (E): CB 26.041 26.041 29.058 -3.017 RESID 43 (E): H 7.223 7.223 8.181 -0.958 RESID 44 (Q): N 114.109 114.109 117.582 -3.473 RESID 44 (Q): HA 4.106 4.106 4.338 -0.232 RESID 44 (Q): C 173.777 173.777 177.604 -3.827 RESID 44 (Q): CA 52.181 52.181 55.645 -3.464 RESID 44 (Q): CB 25.870 25.870 29.731 -3.861 RESID 44 (Q): H 7.372 7.372 7.990 -0.618 RESID 45 (I): N 117.470 117.470 115.466 2.004 RESID 45 (I): HA 3.948 3.948 3.751 0.197 RESID 45 (I): C 172.305 172.305 177.381 -5.076 RESID 45 (I): CA 58.505 58.505 64.174 -5.669 RESID 45 (I): CB 35.700 35.700 37.805 -2.105 RESID 45 (I): H 7.235 7.235 7.643 -0.408 RESID 46 (R): N 122.996 122.996 116.435 6.561 RESID 46 (R): HA 4.190 4.190 3.986 0.204 RESID 46 (R): C 172.992 172.992 175.623 -2.631 RESID 46 (R): CA 53.761 53.761 58.207 -4.446 RESID 46 (R): CB 27.952 27.952 29.127 -1.175 RESID 46 (R): H 8.336 8.336 8.642 -0.306 RESID 47 (D): N 118.676 118.676 115.431 3.245 RESID 47 (D): HA 4.448 4.448 4.654 -0.206 RESID 47 (D): C 172.520 172.520 174.829 -2.309 RESID 47 (D): CA 51.890 51.890 54.299 -2.409 RESID 47 (D): CB 37.657 37.657 42.534 -4.877 RESID 47 (D): H 8.313 8.313 8.032 0.281 RESID 48 (A): N 120.922 120.922 122.984 -2.062 RESID 48 (A): HA 4.369 4.369 4.537 -0.168 RESID 48 (A): C 174.295 174.295 177.216 -2.921 RESID 48 (A): CA 49.637 49.637 51.789 -2.152 RESID 48 (A): CB 16.214 16.214 19.669 -3.455 RESID 48 (A): H 7.824 7.824 7.265 0.559 RESID 49 (R): N 118.644 118.644 119.683 -1.039 RESID 49 (R): HA 4.342 4.342 4.007 0.335 RESID 49 (R): C 172.504 172.504 176.429 -3.925 RESID 49 (R): CA 53.909 53.909 57.689 -3.780 RESID 49 (R): CB 28.343 28.343 30.450 -2.107 RESID 49 (R): H 7.911 7.911 8.737 -0.826 RESID 50 (Y): N 119.470 119.470 114.339 5.131 RESID 50 (Y): HA 5.291 5.291 5.001 0.290 RESID 50 (Y): C 170.470 170.470 174.282 -3.812 RESID 50 (Y): CA 53.268 53.268 55.321 -2.053 RESID 50 (Y): CB 39.513 39.513 40.407 -0.895 RESID 50 (Y): H 7.639 7.639 7.844 -0.205 RESID 51 (A): N 127.418 127.418 125.254 2.164 RESID 51 (A): HA 5.221 5.221 5.172 0.049 RESID 51 (A): C 171.328 171.328 175.349 -4.021 RESID 51 (A): CA 47.433 47.433 50.458 -3.025 RESID 51 (A): CB 20.312 20.312 21.693 -1.381 RESID 51 (A): H 8.222 8.222 8.722 -0.500 RESID 52 (V): N 117.832 117.832 122.146 -4.314 RESID 52 (V): HA 4.667 4.667 5.162 -0.495 RESID 52 (V): C 172.436 172.436 174.178 -1.742 RESID 52 (V): CA 57.757 57.757 61.337 -3.580 RESID 52 (V): CB 32.103 32.103 36.500 -4.397 RESID 52 (V): H 8.753 8.753 9.192 -0.439 RESID 53 (I): N 128.027 128.027 126.062 1.965 RESID 53 (I): HA 4.842 4.842 4.659 0.183 RESID 53 (I): C 172.110 172.110 174.021 -1.911 RESID 53 (I): CA 56.753 56.753 59.121 -2.368 RESID 53 (I): CB 37.159 37.159 41.488 -4.329 RESID 53 (I): H 9.261 9.261 9.065 0.196 RESID 54 (R): N 127.885 127.885 127.712 0.173 RESID 54 (R): HA 4.753 4.753 4.724 0.029 RESID 54 (R): C 172.285 172.285 174.302 -2.017 RESID 54 (R): CA 52.260 52.260 53.593 -1.333 RESID 54 (R): CB 27.892 27.892 30.505 -2.613 RESID 54 (R): H 8.686 8.686 8.899 -0.213 RESID 55 (I): N 129.907 129.907 123.840 6.067 RESID 55 (I): HA 4.153 4.153 4.406 -0.253 RESID 55 (I): CA 55.595 55.595 57.747 -2.152 RESID 55 (I): CB 37.613 37.613 39.720 -2.107 RESID 55 (I): H 9.292 9.292 8.382 0.910 RESID 56 (P): HA 4.192 4.192 4.442 -0.250 RESID 56 (P): C 174.787 174.787 177.887 -3.100 RESID 56 (P): CA 61.734 61.734 63.781 -2.047 RESID 56 (P): CB 28.913 28.913 31.733 -2.820 RESID 57 (G): N 111.828 111.828 110.883 0.945 RESID 57 (G): C 171.039 171.039 173.642 -2.603 RESID 57 (G): CA 42.817 42.817 44.837 -2.020 RESID 57 (G): H 8.708 8.708 8.734 -0.026 RESID 58 (Q): N 118.457 118.457 119.939 -1.482 RESID 58 (Q): HA 4.900 4.900 4.807 0.093 RESID 58 (Q): CA 50.272 50.272 53.041 -2.769 RESID 58 (Q): CB 27.154 27.154 30.161 -3.007 RESID 58 (Q): H 7.909 7.909 7.624 0.285 RESID 59 (P): HA 4.436 4.436 4.424 0.012 RESID 59 (P): C 174.607 174.607 177.151 -2.544 RESID 59 (P): CA 60.055 60.055 62.798 -2.743 RESID 59 (P): CB 29.177 29.177 32.052 -2.875 RESID 60 (V): N 122.695 122.695 121.185 1.510 RESID 60 (V): HA 3.955 3.955 4.182 -0.227 RESID 60 (V): C 172.403 172.403 175.253 -2.850 RESID 60 (V): CA 60.895 60.895 62.954 -2.059 RESID 60 (V): CB 29.642 29.642 32.543 -2.901 RESID 60 (V): H 8.364 8.364 8.346 0.018 RESID 61 (V): N 126.097 126.097 128.319 -2.222 RESID 61 (V): HA 4.300 4.300 4.423 -0.123 RESID 61 (V): C 170.891 170.891 174.285 -3.394 RESID 61 (V): CA 58.814 58.814 61.313 -2.499 RESID 61 (V): CB 31.198 31.198 34.506 -3.308 RESID 61 (V): H 8.023 8.023 7.979 0.044 RESID 62 (E): N 126.097 126.097 125.799 0.298 RESID 62 (E): HA 5.159 5.159 4.985 0.174 RESID 62 (E): C 172.252 172.252 175.506 -3.254 RESID 62 (E): CA 51.540 51.540 55.309 -3.769 RESID 62 (E): CB 30.300 30.300 32.745 -2.445 RESID 62 (E): H 8.591 8.591 8.540 0.051 RESID 63 (V): N 120.374 120.374 124.044 -3.670 RESID 63 (V): HA 4.393 4.393 4.278 0.115 RESID 63 (V): C 171.040 171.040 176.379 -5.339 RESID 63 (V): CA 57.833 57.833 62.051 -4.218 RESID 63 (V): CB 32.577 32.577 32.981 -0.404 RESID 63 (V): H 8.732 8.732 8.899 -0.167 RESID 64 (G): N 109.935 109.935 113.337 -3.402 RESID 64 (G): C 171.656 171.656 173.671 -2.015 RESID 64 (G): CA 41.177 41.177 46.332 -5.155 RESID 64 (G): H 8.259 8.259 8.583 -0.324 RESID 65 (T): N 115.478 115.478 114.956 0.522 RESID 65 (T): HA 4.342 4.342 4.318 0.024 RESID 65 (T): C 170.663 170.663 172.813 -2.150 RESID 65 (T): CA 58.357 58.357 60.267 -1.910 RESID 65 (T): CB 67.923 67.923 70.907 -2.984 RESID 65 (T): H 8.123 8.123 7.736 0.387 RESID 66 (K): N 130.775 130.775 124.277 6.498 RESID 66 (K): HA 2.930 2.930 4.203 -1.273 RESID 66 (K): CA 52.190 52.190 54.887 -2.697 RESID 66 (K): CB 29.690 29.690 32.752 -3.062 RESID 66 (K): H 8.472 8.472 8.205 0.267 RESID 67 (P): HA 4.411 4.411 4.626 -0.215 RESID 67 (P): C 173.211 173.211 176.660 -3.449 RESID 67 (P): CA 59.566 59.566 62.382 -2.816 RESID 67 (P): CB 29.403 29.403 32.509 -3.106 RESID 68 (T): N 111.983 111.983 114.064 -2.081 RESID 68 (T): HA 4.277 4.277 4.272 0.005 RESID 68 (T): C 171.720 171.720 175.730 -4.010 RESID 68 (T): CA 58.193 58.193 63.035 -4.843 RESID 68 (T): CB 67.723 67.723 69.235 -1.512 RESID 68 (T): H 8.091 8.091 8.241 -0.150 RESID 69 (G): N 109.918 109.918 108.453 1.465 RESID 69 (G): C 170.783 170.783 174.561 -3.778 RESID 69 (G): CA 42.056 42.056 44.727 -2.671 RESID 69 (G): H 8.119 8.119 8.030 0.088 RESID 70 (D): N 123.294 123.294 124.332 -1.038 RESID 70 (D): HA 4.549 4.549 4.877 -0.328 RESID 70 (D): C 173.651 173.651 175.035 -1.384 RESID 70 (D): CA 51.861 51.861 54.593 -2.732 RESID 70 (D): CB 37.733 37.733 39.668 -1.935 RESID 70 (D): H 8.444 8.444 8.611 -0.167 RESID 71 (V): N 117.772 117.772 113.851 3.921 RESID 71 (V): HA 4.707 4.707 5.050 -0.343 RESID 71 (V): C 172.992 172.992 174.283 -1.291 RESID 71 (V): CA 57.376 57.376 59.131 -1.755 RESID 71 (V): CB 33.022 33.022 35.270 -2.248 RESID 71 (V): H 8.173 8.173 7.665 0.508 RESID 72 (L): N 123.435 123.435 122.985 0.450 RESID 72 (L): HA 4.636 4.636 4.450 0.186 RESID 72 (L): C 173.189 173.189 176.315 -3.126 RESID 72 (L): CA 51.207 51.207 54.826 -3.619 RESID 72 (L): CB 41.638 41.638 42.879 -1.241 RESID 72 (L): H 8.859 8.859 8.841 0.018 RESID 73 (Q): N 119.520 119.520 121.213 -1.693 RESID 73 (Q): HA 5.345 5.345 5.080 0.265 RESID 73 (Q): C 172.249 172.249 175.676 -3.427 RESID 73 (Q): CA 51.333 51.333 54.618 -3.285 RESID 73 (Q): CB 29.770 29.770 31.118 -1.348 RESID 73 (Q): H 9.196 9.196 8.270 0.926 RESID 74 (G): N 113.513 113.513 111.791 1.722 RESID 74 (G): C 169.072 169.072 172.134 -3.062 RESID 74 (G): CA 41.297 41.297 43.926 -2.629 RESID 74 (G): H 9.373 9.373 9.166 0.207 RESID 75 (R): N 122.479 122.479 122.474 0.005 RESID 75 (R): HA 5.502 5.502 5.432 0.070 RESID 75 (R): C 172.348 172.348 174.076 -1.728 RESID 75 (R): CA 51.758 51.758 55.515 -3.757 RESID 75 (R): CB 31.818 31.818 34.426 -2.608 RESID 75 (R): H 8.615 8.615 8.382 0.233 RESID 76 (A): N 122.346 122.346 126.956 -4.610 RESID 76 (A): HA 4.536 4.536 4.787 -0.251 RESID 76 (A): C 172.704 172.704 174.462 -1.758 RESID 76 (A): CA 49.027 49.027 51.734 -2.707 RESID 76 (A): CB 20.025 20.025 22.863 -2.838 RESID 76 (A): H 8.590 8.590 9.005 -0.415 RESID 77 (T): N 116.961 116.961 115.951 1.010 RESID 77 (T): HA 4.988 4.988 5.185 -0.197 RESID 77 (T): C 172.800 172.800 174.491 -1.691 RESID 77 (T): CA 58.344 58.344 60.935 -2.591 RESID 77 (T): CB 67.712 67.712 71.161 -3.449 RESID 77 (T): H 8.491 8.491 8.278 0.213 RESID 78 (G): N 111.103 111.103 113.340 -2.237 RESID 78 (G): C 172.567 172.567 175.204 -2.637 RESID 78 (G): CA 41.309 41.309 43.987 -2.679 RESID 78 (G): H 8.649 8.649 9.348 -0.699 RESID 79 (E): N 123.423 123.423 120.205 3.218 RESID 79 (E): HA 3.996 3.996 4.092 -0.096 RESID 79 (E): C 175.466 175.466 177.798 -2.332 RESID 79 (E): CA 55.459 55.459 58.886 -3.426 RESID 79 (E): CB 26.067 26.067 29.782 -3.715 RESID 79 (E): H 10.375 10.375 9.032 1.343 RESID 80 (E): N 113.846 113.846 116.623 -2.777 RESID 80 (E): HA 4.358 4.358 4.307 0.051 RESID 80 (E): C 173.293 173.293 177.023 -3.730 RESID 80 (E): CA 51.776 51.776 55.995 -4.219 RESID 80 (E): CB 24.731 24.731 29.532 -4.801 RESID 80 (E): H 7.679 7.679 8.189 -0.510 RESID 81 (G): N 105.493 105.493 108.697 -3.204 RESID 81 (G): C 170.427 170.427 174.328 -3.901 RESID 81 (G): CA 42.612 42.612 45.239 -2.627 RESID 81 (G): H 7.476 7.476 7.816 -0.340 RESID 82 (E): N 122.160 122.160 119.049 3.111 RESID 82 (E): HA 4.954 4.954 4.459 0.495 RESID 82 (E): C 171.004 171.004 174.906 -3.902 RESID 82 (E): CA 51.321 51.321 54.992 -3.671 RESID 82 (E): CB 26.066 26.066 31.099 -5.033 RESID 82 (E): H 9.585 9.585 8.023 1.562 RESID 83 (T): N 114.756 114.756 115.106 -0.350 RESID 83 (T): HA 4.990 4.990 5.143 -0.153 RESID 83 (T): C 170.909 170.909 172.953 -2.044 RESID 83 (T): CA 57.957 57.957 62.067 -4.110 RESID 83 (T): CB 68.271 68.271 71.503 -3.232 RESID 83 (T): H 8.490 8.490 8.120 0.370 RESID 84 (V): N 122.639 122.639 126.110 -3.471 RESID 84 (V): HA 4.655 4.655 4.790 -0.135 RESID 84 (V): C 170.962 170.962 173.984 -3.022 RESID 84 (V): CA 58.297 58.297 60.871 -2.574 RESID 84 (V): CB 32.224 32.224 33.891 -1.667 RESID 84 (V): H 9.001 9.001 9.060 -0.059 RESID 85 (L): N 129.903 129.903 128.190 1.713 RESID 85 (L): HA 5.392 5.392 5.398 -0.006 RESID 85 (L): C 172.346 172.346 174.610 -2.264 RESID 85 (L): CA 50.797 50.797 53.349 -2.553 RESID 85 (L): CB 42.515 42.515 46.636 -4.121 RESID 85 (L): H 8.610 8.610 9.012 -0.402 RESID 86 (V): N 122.778 122.778 124.612 -1.834 RESID 86 (V): HA 5.041 5.041 4.903 0.138 RESID 86 (V): C 172.570 172.570 174.600 -2.030 RESID 86 (V): CA 57.200 57.200 60.965 -3.765 RESID 86 (V): CB 32.275 32.275 34.707 -2.432 RESID 86 (V): H 9.228 9.228 9.142 0.086 RESID 87 (E): N 120.437 120.437 126.447 -6.010 RESID 87 (E): HA 5.731 5.731 5.533 0.198 RESID 87 (E): C 172.267 172.267 174.998 -2.731 RESID 87 (E): CA 51.349 51.349 54.562 -3.213 RESID 87 (E): CB 31.124 31.124 33.861 -2.736 RESID 87 (E): H 8.851 8.851 9.243 -0.392 RESID 88 (E): N 118.525 118.525 122.272 -3.747 RESID 88 (E): HA 5.001 5.001 4.767 0.234 RESID 88 (E): CA 49.917 49.917 53.133 -3.216 RESID 88 (E): CB 29.947 29.947 32.995 -3.048 RESID 88 (E): H 8.380 8.380 8.570 -0.190 RESID 89 (P): HA 4.529 4.529 4.371 0.158 RESID 89 (P): C 172.774 172.774 176.683 -3.909 RESID 89 (P): CA 60.381 60.381 63.259 -2.878 RESID 89 (P): CB 29.334 29.334 31.995 -2.661 N HA C CA CB H RESID 3 (E): 1.970 -0.269 -1.157 -1.505 -4.288 -0.085 RESID 4 (T): -1.991 -0.174 -3.106 -3.235 -2.587 -0.133 RESID 5 (R): 1.809 0.011 -2.310 -3.090 -2.230 0.032 RESID 6 (T): -1.418 -0.053 -2.373 -3.220 -2.196 0.357 RESID 7 (I): -1.514 -0.108 -3.945 -1.412 -2.587 -0.171 RESID 8 (S): -2.605 -0.014 -2.561 -3.147 -0.942 -0.438 RESID 9 (S): -0.485 0.195 -1.421 -3.681 -0.706 0.330 RESID 10 (T): 1.997 -0.214 -2.428 -2.850 -1.599 0.210 RESID 11 (A): 1.094 -0.311 -2.722 -2.368 -2.430 0.183 RESID 12 (Q): 0.404 -0.340 -2.831 -2.791 -2.422 0.084 RESID 13 (E): -0.821 -0.019 -3.040 -2.532 -3.692 0.042 RESID 14 (R): -1.412 -0.081 -1.804 -1.849 -2.408 -0.185 RESID 15 (V): 2.664 -0.020 -2.716 -2.038 -2.619 0.193 RESID 16 (D): 3.818 -0.115 -1.339 -2.003 -4.722 0.163 RESID 17 (L): 0.593 -0.079 -1.838 -2.569 -2.406 0.625 RESID 18 (E): 1.087 0.214 -2.726 -3.372 -2.786 0.011 RESID 19 (A): -0.744 -0.346 -4.125 -2.003 -4.215 0.277 RESID 20 (V): -0.835 -0.269 -1.653 -3.363 -1.766 -0.350 RESID 21 (R): 2.106 -0.043 -2.263 -2.244 -2.329 0.115 RESID 22 (L): -0.717 -0.113 -2.886 -3.007 -2.282 0.303 RESID 23 (A): -1.257 -0.164 -3.987 -2.248 -3.763 -0.088 RESID 24 (S): -2.802 -0.040 -1.805 -2.126 -3.206 -0.185 RESID 25 (I): 1.401 -0.175 -1.768 -0.357 -0.416 -0.404 RESID 26 (V): 0.764 -0.274 -3.399 -2.548 -3.374 0.129 RESID 27 (D): -0.433 -0.143 -4.068 -2.491 -2.081 0.052 RESID 28 (S): -2.590 -0.155 -2.044 -2.644 -2.982 -0.845 RESID 29 (R): 1.544 0.051 -2.020 -3.631 -1.224 0.273 RESID 30 (L): 1.457 -0.191 -1.642 -2.565 -2.794 0.364 RESID 31 (I): 1.261 -0.123 -2.465 -2.572 -2.246 -0.320 RESID 32 (G): 0.213 ----- -2.471 -3.120 ----- 0.136 RESID 33 (T): -1.869 0.099 -2.054 -2.348 -1.553 0.225 RESID 34 (G): -0.249 ----- -3.298 -2.514 ----- -0.157 RESID 35 (S): -0.869 -0.292 -3.036 -3.158 -4.143 0.085 RESID 36 (V): -3.890 -0.269 -4.048 -1.457 -2.497 0.011 RESID 37 (D): -6.500 -0.131 -3.422 -3.671 -3.563 -0.860 RESID 38 (E): -0.722 -0.270 -3.197 -3.040 -3.742 0.116 RESID 39 (D): 1.024 -0.224 -2.341 -1.464 -3.535 -0.388 RESID 40 (F): 0.744 -0.214 -1.198 -2.404 -3.038 0.269 RESID 41 (L): -0.111 -0.645 -2.914 -1.810 -3.173 0.186 RESID 42 (R): -0.642 -0.268 -1.576 -2.009 -2.653 0.329 RESID 43 (E): -1.246 -0.248 -2.755 -2.604 -3.017 -0.958 RESID 44 (Q): -3.473 -0.232 -3.827 -3.464 -3.861 -0.618 RESID 45 (I): 2.004 0.197 -5.076 -5.669 -2.105 -0.408 RESID 46 (R): 6.561 0.204 -2.631 -4.446 -1.175 -0.306 RESID 47 (D): 3.245 -0.206 -2.309 -2.409 -4.877 0.281 RESID 48 (A): -2.062 -0.168 -2.921 -2.152 -3.455 0.559 RESID 49 (R): -1.039 0.335 -3.925 -3.780 -2.107 -0.826 RESID 50 (Y): 5.131 0.290 -3.812 -2.053 -0.895 -0.205 RESID 51 (A): 2.164 0.049 -4.021 -3.025 -1.381 -0.500 RESID 52 (V): -4.314 -0.495 -1.742 -3.580 -4.397 -0.439 RESID 53 (I): 1.965 0.183 -1.911 -2.368 -4.329 0.196 RESID 54 (R): 0.173 0.029 -2.017 -1.333 -2.613 -0.213 RESID 55 (I): 6.067 -0.253 ----- -2.152 -2.107 0.910 RESID 56 (P): ----- -0.250 -3.100 -2.047 -2.820 ----- RESID 57 (G): 0.945 ----- -2.603 -2.020 ----- -0.026 RESID 58 (Q): -1.482 0.093 ----- -2.769 -3.007 0.285 RESID 59 (P): ----- 0.012 -2.544 -2.743 -2.875 ----- RESID 60 (V): 1.510 -0.227 -2.850 -2.059 -2.901 0.018 RESID 61 (V): -2.222 -0.123 -3.394 -2.499 -3.308 0.044 RESID 62 (E): 0.298 0.174 -3.254 -3.769 -2.445 0.051 RESID 63 (V): -3.670 0.115 -5.339 -4.218 -0.404 -0.167 RESID 64 (G): -3.402 ----- -2.015 -5.155 ----- -0.324 RESID 65 (T): 0.522 0.024 -2.150 -1.910 -2.984 0.387 RESID 66 (K): 6.498 -1.273 ----- -2.697 -3.062 0.267 RESID 67 (P): ----- -0.215 -3.449 -2.816 -3.106 ----- RESID 68 (T): -2.081 0.005 -4.010 -4.843 -1.512 -0.150 RESID 69 (G): 1.465 ----- -3.778 -2.671 ----- 0.088 RESID 70 (D): -1.038 -0.328 -1.384 -2.732 -1.935 -0.167 RESID 71 (V): 3.921 -0.343 -1.291 -1.755 -2.248 0.508 RESID 72 (L): 0.450 0.186 -3.126 -3.619 -1.241 0.018 RESID 73 (Q): -1.693 0.265 -3.427 -3.285 -1.348 0.926 RESID 74 (G): 1.722 ----- -3.062 -2.629 ----- 0.207 RESID 75 (R): 0.005 0.070 -1.728 -3.757 -2.608 0.233 RESID 76 (A): -4.610 -0.251 -1.758 -2.707 -2.838 -0.415 RESID 77 (T): 1.010 -0.197 -1.691 -2.591 -3.449 0.213 RESID 78 (G): -2.237 ----- -2.637 -2.679 ----- -0.699 RESID 79 (E): 3.218 -0.096 -2.332 -3.426 -3.715 1.343 RESID 80 (E): -2.777 0.051 -3.730 -4.219 -4.801 -0.510 RESID 81 (G): -3.204 ----- -3.901 -2.627 ----- -0.340 RESID 82 (E): 3.111 0.495 -3.902 -3.671 -5.033 1.562 RESID 83 (T): -0.350 -0.153 -2.044 -4.110 -3.232 0.370 RESID 84 (V): -3.471 -0.135 -3.022 -2.574 -1.667 -0.059 RESID 85 (L): 1.713 -0.006 -2.264 -2.553 -4.121 -0.402 RESID 86 (V): -1.834 0.138 -2.030 -3.765 -2.432 0.086 RESID 87 (E): -6.010 0.198 -2.731 -3.213 -2.736 -0.392 RESID 88 (E): -3.747 0.234 ----- -3.216 -3.048 -0.190 RESID 89 (P): ----- 0.158 -3.909 -2.878 -2.661 ----- DATA CS_STAT_INFO N RMS: 2.575 ppm Count: 84 Average Difference: 0.121 +/- 2.588 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 96 Average Difference: 0.065 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 2.876 ppm Count: 84 Average Difference: 2.731 +/- 0.907 ppm DATA CS_STAT_INFO CA RMS: 2.926 ppm Count: 88 Average Difference: 2.796 +/- 0.865 ppm DATA CS_STAT_INFO CB RMS: 2.934 ppm Count: 80 Average Difference: 2.742 +/- 1.050 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 84 Average Difference: -0.008 +/- 0.431 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.963 115.963 116.653 -0.690 RESID 2 (S): HA 4.408 4.408 4.260 0.148 RESID 2 (S): C 171.788 171.788 173.347 -1.559 RESID 2 (S): CA 55.870 55.870 59.023 -3.153 RESID 2 (S): CB 61.022 61.022 63.077 -2.055 RESID 2 (S): H 8.661 8.661 8.369 0.292 RESID 3 (E): N 122.941 122.941 120.328 2.613 RESID 3 (E): HA 4.320 4.320 4.562 -0.242 RESID 3 (E): C 173.817 173.817 175.956 -2.139 RESID 3 (E): CA 53.954 53.954 55.526 -1.572 RESID 3 (E): CB 26.837 26.837 31.087 -4.250 RESID 3 (E): H 8.706 8.706 8.012 0.694 RESID 4 (T): N 116.182 116.182 117.453 -1.271 RESID 4 (T): HA 4.233 4.233 4.248 -0.015 RESID 4 (T): C 171.719 171.719 175.238 -3.519 RESID 4 (T): CA 59.414 59.414 62.859 -3.445 RESID 4 (T): CB 67.009 67.009 69.524 -2.515 RESID 4 (T): H 8.165 8.165 8.378 -0.213 RESID 5 (R): N 124.184 124.184 123.051 1.133 RESID 5 (R): HA 4.360 4.360 4.098 0.262 RESID 5 (R): C 173.520 173.520 175.844 -2.324 RESID 5 (R): CA 53.343 53.343 57.416 -4.073 RESID 5 (R): CB 28.165 28.165 30.587 -2.422 RESID 5 (R): H 8.354 8.354 8.657 -0.303 RESID 6 (T): N 116.652 116.652 117.546 -0.894 RESID 6 (T): HA 4.263 4.263 4.547 -0.284 RESID 6 (T): C 171.784 171.784 172.609 -0.825 RESID 6 (T): CA 59.218 59.218 61.398 -2.180 RESID 6 (T): CB 67.213 67.213 70.252 -3.039 RESID 6 (T): H 8.224 8.224 8.264 -0.040 RESID 7 (I): N 123.882 123.882 124.118 -0.236 RESID 7 (I): HA 4.138 4.138 4.579 -0.441 RESID 7 (I): C 173.572 173.572 175.588 -2.016 RESID 7 (I): CA 58.482 58.482 60.792 -2.310 RESID 7 (I): CB 36.069 36.069 40.529 -4.460 RESID 7 (I): H 8.247 8.247 8.302 -0.055 RESID 8 (S): N 120.287 120.287 121.592 -1.305 RESID 8 (S): HA 4.445 4.445 4.479 -0.034 RESID 8 (S): C 171.926 171.926 173.846 -1.920 RESID 8 (S): CA 55.522 55.522 58.282 -2.760 RESID 8 (S): CB 61.073 61.073 64.061 -2.988 RESID 8 (S): H 8.402 8.402 8.304 0.098 RESID 9 (S): N 118.425 118.425 116.283 2.142 RESID 9 (S): HA 4.525 4.525 4.810 -0.285 RESID 9 (S): C 172.663 172.663 173.836 -1.173 RESID 9 (S): CA 55.897 55.897 58.299 -2.402 RESID 9 (S): CB 61.375 61.375 63.849 -2.474 RESID 9 (S): H 8.362 8.362 8.733 -0.371 RESID 10 (T): N 115.676 115.676 113.181 2.495 RESID 10 (T): HA 4.232 4.232 4.549 -0.317 RESID 10 (T): C 173.070 173.070 175.409 -2.339 RESID 10 (T): CA 60.318 60.318 62.479 -2.161 RESID 10 (T): CB 67.205 67.205 69.583 -2.378 RESID 10 (T): H 8.274 8.274 7.544 0.730 RESID 11 (A): N 124.726 124.726 124.525 0.201 RESID 11 (A): HA 3.987 3.987 4.132 -0.145 RESID 11 (A): C 176.825 176.825 179.362 -2.537 RESID 11 (A): CA 52.541 52.541 55.061 -2.520 RESID 11 (A): CB 15.889 15.889 18.329 -2.440 RESID 11 (A): H 8.347 8.347 8.287 0.060 RESID 12 (Q): N 117.915 117.915 117.780 0.135 RESID 12 (Q): HA 3.789 3.789 4.066 -0.277 RESID 12 (Q): C 174.697 174.697 177.113 -2.416 RESID 12 (Q): CA 55.004 55.004 58.139 -3.135 RESID 12 (Q): CB 26.225 26.225 28.445 -2.220 RESID 12 (Q): H 8.194 8.194 7.808 0.386 RESID 13 (E): N 118.510 118.510 119.432 -0.922 RESID 13 (E): HA 4.103 4.103 4.083 0.020 RESID 13 (E): C 176.192 176.192 179.004 -2.812 RESID 13 (E): CA 56.315 56.315 59.074 -2.759 RESID 13 (E): CB 26.033 26.033 29.448 -3.415 RESID 13 (E): H 7.917 7.917 8.447 -0.530 RESID 14 (R): N 118.193 118.193 120.018 -1.825 RESID 14 (R): HA 3.968 3.968 4.070 -0.102 RESID 14 (R): C 176.764 176.764 178.601 -1.837 RESID 14 (R): CA 57.283 57.283 59.066 -1.783 RESID 14 (R): CB 27.237 27.237 29.651 -2.414 RESID 14 (R): H 7.907 7.907 8.371 -0.464 RESID 15 (V): N 117.991 117.991 114.451 3.540 RESID 15 (V): HA 3.903 3.903 3.880 0.023 RESID 15 (V): C 174.922 174.922 177.572 -2.650 RESID 15 (V): CA 62.831 62.831 65.004 -2.173 RESID 15 (V): CB 28.723 28.723 31.337 -2.615 RESID 15 (V): H 7.658 7.658 7.527 0.131 RESID 16 (D): N 124.314 124.314 121.154 3.160 RESID 16 (D): HA 4.316 4.316 4.536 -0.220 RESID 16 (D): C 176.462 176.462 177.899 -1.437 RESID 16 (D): CA 55.326 55.326 56.882 -1.556 RESID 16 (D): CB 36.669 36.669 41.330 -4.661 RESID 16 (D): H 8.291 8.291 7.862 0.429 RESID 17 (L): N 120.212 120.212 119.611 0.601 RESID 17 (L): HA 4.054 4.054 4.013 0.041 RESID 17 (L): C 177.171 177.171 178.905 -1.734 RESID 17 (L): CA 54.980 54.980 57.984 -3.005 RESID 17 (L): CB 38.845 38.845 41.762 -2.917 RESID 17 (L): H 8.172 8.172 7.560 0.612 RESID 18 (E): N 120.587 120.587 118.937 1.650 RESID 18 (E): HA 4.193 4.193 4.023 0.170 RESID 18 (E): C 175.997 175.997 178.633 -2.636 RESID 18 (E): CA 56.102 56.102 59.351 -3.249 RESID 18 (E): CB 26.072 26.072 28.861 -2.789 RESID 18 (E): H 7.876 7.876 8.064 -0.188 RESID 19 (A): N 121.800 121.800 123.255 -1.455 RESID 19 (A): HA 3.791 3.791 4.090 -0.299 RESID 19 (A): C 175.708 175.708 179.618 -3.910 RESID 19 (A): CA 52.852 52.852 55.047 -2.196 RESID 19 (A): CB 14.154 14.154 18.451 -4.297 RESID 19 (A): H 7.792 7.792 7.486 0.306 RESID 20 (V): N 118.680 118.680 119.262 -0.582 RESID 20 (V): HA 3.300 3.300 3.717 -0.417 RESID 20 (V): C 176.276 176.276 178.161 -1.885 RESID 20 (V): CA 63.807 63.807 66.347 -2.540 RESID 20 (V): CB 29.551 29.551 30.995 -1.444 RESID 20 (V): H 7.712 7.712 8.260 -0.548 RESID 21 (R): N 121.935 121.935 120.909 1.026 RESID 21 (R): HA 3.995 3.995 4.081 -0.086 RESID 21 (R): C 176.828 176.828 178.782 -1.954 RESID 21 (R): CA 56.660 56.660 58.476 -1.816 RESID 21 (R): CB 27.290 27.290 29.545 -2.255 RESID 21 (R): H 8.444 8.444 8.348 0.096 RESID 22 (L): N 119.327 119.327 119.600 -0.273 RESID 22 (L): HA 3.995 3.995 4.092 -0.097 RESID 22 (L): C 175.664 175.664 178.607 -2.943 RESID 22 (L): CA 54.868 54.868 58.223 -3.355 RESID 22 (L): CB 39.135 39.135 41.554 -2.419 RESID 22 (L): H 8.248 8.248 8.349 -0.101 RESID 23 (A): N 121.202 121.202 122.096 -0.894 RESID 23 (A): HA 3.735 3.735 3.945 -0.210 RESID 23 (A): C 175.492 175.492 179.604 -4.112 RESID 23 (A): CA 53.069 53.069 55.373 -2.304 RESID 23 (A): CB 14.067 14.067 18.019 -3.952 RESID 23 (A): H 8.392 8.392 8.625 -0.233 RESID 24 (S): N 112.377 112.377 114.701 -2.324 RESID 24 (S): HA 4.214 4.214 4.232 -0.018 RESID 24 (S): C 174.773 174.773 176.381 -1.608 RESID 24 (S): CA 59.258 59.258 62.546 -3.288 RESID 24 (S): CB 60.149 60.149 63.126 -2.977 RESID 24 (S): H 7.690 7.690 7.923 -0.233 RESID 25 (I): N 123.886 123.886 122.283 1.603 RESID 25 (I): HA 3.842 3.842 3.955 -0.113 RESID 25 (I): C 176.487 176.487 178.103 -1.616 RESID 25 (I): CA 61.993 61.993 62.644 -0.651 RESID 25 (I): CB 35.932 35.932 36.469 -0.537 RESID 25 (I): H 7.837 7.837 8.135 -0.298 RESID 26 (V): N 122.538 122.538 120.807 1.731 RESID 26 (V): HA 3.388 3.388 3.724 -0.336 RESID 26 (V): C 174.624 174.624 177.796 -3.172 RESID 26 (V): CA 64.915 64.915 66.990 -2.075 RESID 26 (V): CB 27.895 27.895 31.184 -3.289 RESID 26 (V): H 8.804 8.804 8.654 0.150 RESID 27 (D): N 120.433 120.433 120.500 -0.067 RESID 27 (D): HA 4.164 4.164 4.292 -0.128 RESID 27 (D): C 174.966 174.966 178.576 -3.610 RESID 27 (D): CA 55.329 55.329 57.533 -2.204 RESID 27 (D): CB 37.854 37.854 40.653 -2.799 RESID 27 (D): H 8.719 8.719 8.236 0.483 RESID 28 (S): N 112.397 112.397 115.240 -2.843 RESID 28 (S): HA 4.073 4.073 4.159 -0.086 RESID 28 (S): C 174.405 174.405 176.720 -2.315 RESID 28 (S): CA 59.115 59.115 61.201 -2.086 RESID 28 (S): CB 60.125 60.125 63.230 -3.104 RESID 28 (S): H 7.599 7.599 7.948 -0.349 RESID 29 (R): N 123.945 123.945 122.542 1.403 RESID 29 (R): HA 4.027 4.027 3.932 0.095 RESID 29 (R): C 175.902 175.902 177.995 -2.093 RESID 29 (R): CA 54.274 54.274 58.092 -3.818 RESID 29 (R): CB 27.740 27.740 28.864 -1.124 RESID 29 (R): H 7.769 7.769 7.490 0.279 RESID 30 (L): N 121.580 121.580 120.304 1.276 RESID 30 (L): HA 3.749 3.749 4.055 -0.306 RESID 30 (L): C 177.474 177.474 179.677 -2.203 RESID 30 (L): CA 55.313 55.313 57.768 -2.455 RESID 30 (L): CB 39.029 39.029 41.800 -2.771 RESID 30 (L): H 8.665 8.665 8.303 0.362 RESID 31 (I): N 119.330 119.330 117.491 1.839 RESID 31 (I): HA 3.691 3.691 3.754 -0.063 RESID 31 (I): C 175.341 175.341 177.788 -2.447 RESID 31 (I): CA 61.512 61.512 64.035 -2.523 RESID 31 (I): CB 35.567 35.567 37.906 -2.339 RESID 31 (I): H 8.226 8.226 8.350 -0.124 RESID 32 (G): N 106.092 106.092 106.024 0.068 RESID 32 (G): C 172.413 172.413 175.191 -2.778 RESID 32 (G): CA 43.497 43.497 46.768 -3.271 RESID 32 (G): H 7.767 7.767 7.829 -0.062 RESID 33 (T): N 110.966 110.966 112.968 -2.002 RESID 33 (T): HA 4.455 4.455 4.367 0.088 RESID 33 (T): C 172.714 172.714 174.942 -2.228 RESID 33 (T): CA 60.032 60.032 62.836 -2.804 RESID 33 (T): CB 68.287 68.287 70.087 -1.800 RESID 33 (T): H 8.102 8.102 7.843 0.259 RESID 34 (G): N 110.320 110.320 111.150 -0.830 RESID 34 (G): C 170.505 170.505 173.614 -3.109 RESID 34 (G): CA 42.583 42.583 45.102 -2.519 RESID 34 (G): H 8.072 8.072 8.088 -0.016 RESID 35 (S): N 112.944 112.944 115.906 -2.962 RESID 35 (S): HA 4.385 4.385 4.912 -0.527 RESID 35 (S): C 169.537 169.537 172.967 -3.430 RESID 35 (S): CA 54.794 54.794 57.699 -2.905 RESID 35 (S): CB 62.029 62.029 65.982 -3.953 RESID 35 (S): H 7.719 7.719 7.699 0.020 RESID 36 (V): N 118.566 118.566 124.340 -5.774 RESID 36 (V): HA 4.033 4.033 4.079 -0.046 RESID 36 (V): C 169.876 169.876 174.729 -4.853 RESID 36 (V): CA 58.565 58.565 61.272 -2.707 RESID 36 (V): CB 30.952 30.952 32.507 -1.555 RESID 36 (V): H 8.490 8.490 8.343 0.147 RESID 37 (D): N 121.640 121.640 124.577 -2.937 RESID 37 (D): HA 4.802 4.802 4.900 -0.098 RESID 37 (D): C 172.806 172.806 176.545 -3.739 RESID 37 (D): CA 49.043 49.043 52.903 -3.860 RESID 37 (D): CB 40.206 40.206 44.119 -3.913 RESID 37 (D): H 7.195 7.195 8.480 -1.285 RESID 38 (E): N 120.018 120.018 121.307 -1.289 RESID 38 (E): HA 3.657 3.657 3.895 -0.238 RESID 38 (E): C 174.753 174.753 177.587 -2.834 RESID 38 (E): CA 57.492 57.492 60.278 -2.786 RESID 38 (E): CB 26.079 26.079 29.805 -3.726 RESID 38 (E): H 8.908 8.908 8.910 -0.002 RESID 39 (D): N 118.668 118.668 117.733 0.935 RESID 39 (D): HA 4.246 4.246 4.463 -0.217 RESID 39 (D): C 175.393 175.393 177.648 -2.255 RESID 39 (D): CA 54.864 54.864 56.383 -1.519 RESID 39 (D): CB 36.970 36.970 40.502 -3.532 RESID 39 (D): H 8.242 8.242 8.625 -0.383 RESID 40 (F): N 119.851 119.851 119.021 0.830 RESID 40 (F): HA 4.204 4.204 4.447 -0.243 RESID 40 (F): C 174.929 174.929 175.964 -1.035 RESID 40 (F): CA 58.171 58.171 60.463 -2.292 RESID 40 (F): CB 36.833 36.833 39.924 -3.091 RESID 40 (F): H 8.037 8.037 7.836 0.201 RESID 41 (L): N 117.882 117.882 118.189 -0.307 RESID 41 (L): HA 3.522 3.522 3.970 -0.448 RESID 41 (L): C 175.938 175.938 178.663 -2.725 RESID 41 (L): CA 54.860 54.860 56.574 -1.714 RESID 41 (L): CB 39.231 39.231 42.233 -3.002 RESID 41 (L): H 7.816 7.816 7.593 0.223 RESID 42 (R): N 118.360 118.360 119.157 -0.797 RESID 42 (R): HA 3.740 3.740 3.955 -0.215 RESID 42 (R): C 175.435 175.435 176.932 -1.497 RESID 42 (R): CA 56.971 56.971 59.035 -2.064 RESID 42 (R): CB 27.264 27.264 29.973 -2.709 RESID 42 (R): H 8.540 8.540 8.047 0.493 RESID 43 (E): N 114.947 114.947 116.603 -1.656 RESID 43 (E): HA 4.050 4.050 4.282 -0.232 RESID 43 (E): C 174.518 174.518 177.064 -2.546 RESID 43 (E): CA 54.571 54.571 57.175 -2.604 RESID 43 (E): CB 26.041 26.041 28.897 -2.856 RESID 43 (E): H 7.223 7.223 8.208 -0.985 RESID 44 (Q): N 114.109 114.109 116.850 -2.741 RESID 44 (Q): HA 4.106 4.106 4.296 -0.190 RESID 44 (Q): C 173.777 173.777 177.420 -3.643 RESID 44 (Q): CA 52.181 52.181 55.435 -3.254 RESID 44 (Q): CB 25.870 25.870 30.091 -4.221 RESID 44 (Q): H 7.372 7.372 8.010 -0.638 RESID 45 (I): N 117.470 117.470 115.342 2.128 RESID 45 (I): HA 3.948 3.948 3.754 0.194 RESID 45 (I): C 172.305 172.305 176.448 -4.143 RESID 45 (I): CA 58.505 58.505 63.965 -5.460 RESID 45 (I): CB 35.700 35.700 37.981 -2.281 RESID 45 (I): H 7.235 7.235 7.403 -0.168 RESID 46 (R): N 122.996 122.996 113.942 9.054 RESID 46 (R): HA 4.190 4.190 3.940 0.250 RESID 46 (R): C 172.992 172.992 175.219 -2.227 RESID 46 (R): CA 53.761 53.761 58.251 -4.490 RESID 46 (R): CB 27.952 27.952 28.137 -0.185 RESID 46 (R): H 8.336 8.336 8.500 -0.164 RESID 47 (D): N 118.676 118.676 117.584 1.092 RESID 47 (D): HA 4.448 4.448 4.585 -0.137 RESID 47 (D): C 172.520 172.520 174.856 -2.336 RESID 47 (D): CA 51.890 51.890 54.600 -2.710 RESID 47 (D): CB 37.657 37.657 41.879 -4.222 RESID 47 (D): H 8.313 8.313 7.963 0.350 RESID 48 (A): N 120.922 120.922 123.890 -2.968 RESID 48 (A): HA 4.369 4.369 4.137 0.232 RESID 48 (A): C 174.295 174.295 177.683 -3.388 RESID 48 (A): CA 49.637 49.637 52.781 -3.144 RESID 48 (A): CB 16.214 16.214 18.915 -2.701 RESID 48 (A): H 7.824 7.824 7.949 -0.125 RESID 49 (R): N 118.644 118.644 125.207 -6.563 RESID 49 (R): HA 4.342 4.342 3.896 0.446 RESID 49 (R): C 172.504 172.504 176.013 -3.509 RESID 49 (R): CA 53.909 53.909 58.024 -4.115 RESID 49 (R): CB 28.343 28.343 30.633 -2.290 RESID 49 (R): H 7.911 7.911 8.221 -0.310 RESID 50 (Y): N 119.470 119.470 115.012 4.458 RESID 50 (Y): HA 5.291 5.291 5.074 0.217 RESID 50 (Y): C 170.470 170.470 174.306 -3.836 RESID 50 (Y): CA 53.268 53.268 54.775 -1.507 RESID 50 (Y): CB 39.513 39.513 39.864 -0.351 RESID 50 (Y): H 7.639 7.639 7.972 -0.333 RESID 51 (A): N 127.418 127.418 126.635 0.783 RESID 51 (A): HA 5.221 5.221 5.040 0.181 RESID 51 (A): C 171.328 171.328 175.622 -4.294 RESID 51 (A): CA 47.433 47.433 50.577 -3.144 RESID 51 (A): CB 20.312 20.312 21.235 -0.923 RESID 51 (A): H 8.222 8.222 8.771 -0.549 RESID 52 (V): N 117.832 117.832 121.186 -3.354 RESID 52 (V): HA 4.667 4.667 5.178 -0.511 RESID 52 (V): C 172.436 172.436 174.347 -1.911 RESID 52 (V): CA 57.757 57.757 60.807 -3.050 RESID 52 (V): CB 32.103 32.103 36.193 -4.090 RESID 52 (V): H 8.753 8.753 9.014 -0.261 RESID 53 (I): N 128.027 128.027 126.224 1.803 RESID 53 (I): HA 4.842 4.842 4.537 0.305 RESID 53 (I): C 172.110 172.110 174.591 -2.481 RESID 53 (I): CA 56.753 56.753 59.446 -2.693 RESID 53 (I): CB 37.159 37.159 40.430 -3.271 RESID 53 (I): H 9.261 9.261 9.041 0.220 RESID 54 (R): N 127.885 127.885 126.700 1.185 RESID 54 (R): HA 4.753 4.753 4.670 0.083 RESID 54 (R): C 172.285 172.285 174.606 -2.321 RESID 54 (R): CA 52.260 52.260 53.900 -1.640 RESID 54 (R): CB 27.892 27.892 30.736 -2.845 RESID 54 (R): H 8.686 8.686 8.868 -0.182 RESID 55 (I): N 129.907 129.907 123.895 6.012 RESID 55 (I): HA 4.153 4.153 4.337 -0.184 RESID 55 (I): CA 55.595 55.595 58.406 -2.811 RESID 55 (I): CB 37.613 37.613 39.034 -1.421 RESID 55 (I): H 9.292 9.292 8.345 0.947 RESID 56 (P): HA 4.192 4.192 4.427 -0.235 RESID 56 (P): C 174.787 174.787 177.931 -3.144 RESID 56 (P): CA 61.734 61.734 63.694 -1.960 RESID 56 (P): CB 28.913 28.913 31.682 -2.769 RESID 57 (G): N 111.828 111.828 111.218 0.610 RESID 57 (G): C 171.039 171.039 173.663 -2.624 RESID 57 (G): CA 42.817 42.817 44.848 -2.031 RESID 57 (G): H 8.708 8.708 8.744 -0.036 RESID 58 (Q): N 118.457 118.457 119.713 -1.256 RESID 58 (Q): HA 4.900 4.900 4.768 0.132 RESID 58 (Q): CA 50.272 50.272 53.137 -2.865 RESID 58 (Q): CB 27.154 27.154 29.685 -2.531 RESID 58 (Q): H 7.909 7.909 7.540 0.369 RESID 59 (P): HA 4.436 4.436 4.409 0.027 RESID 59 (P): C 174.607 174.607 176.168 -1.561 RESID 59 (P): CA 60.055 60.055 62.957 -2.902 RESID 59 (P): CB 29.177 29.177 32.036 -2.860 RESID 60 (V): N 122.695 122.695 122.469 0.226 RESID 60 (V): HA 3.955 3.955 4.026 -0.071 RESID 60 (V): C 172.403 172.403 176.300 -3.897 RESID 60 (V): CA 60.895 60.895 62.839 -1.944 RESID 60 (V): CB 29.642 29.642 32.302 -2.660 RESID 60 (V): H 8.364 8.364 8.263 0.101 RESID 61 (V): N 126.097 126.097 128.388 -2.291 RESID 61 (V): HA 4.300 4.300 4.311 -0.011 RESID 61 (V): C 170.891 170.891 174.597 -3.706 RESID 61 (V): CA 58.814 58.814 61.612 -2.798 RESID 61 (V): CB 31.198 31.198 33.876 -2.678 RESID 61 (V): H 8.023 8.023 8.328 -0.305 RESID 62 (E): N 126.097 126.097 126.091 0.006 RESID 62 (E): HA 5.159 5.159 4.927 0.232 RESID 62 (E): C 172.252 172.252 175.157 -2.905 RESID 62 (E): CA 51.540 51.540 55.093 -3.553 RESID 62 (E): CB 30.300 30.300 32.188 -1.888 RESID 62 (E): H 8.591 8.591 8.515 0.076 RESID 63 (V): N 120.374 120.374 123.519 -3.145 RESID 63 (V): HA 4.393 4.393 4.166 0.227 RESID 63 (V): C 171.040 171.040 177.003 -5.963 RESID 63 (V): CA 57.833 57.833 61.643 -3.810 RESID 63 (V): CB 32.577 32.577 32.496 0.081 RESID 63 (V): H 8.732 8.732 8.813 -0.081 RESID 64 (G): N 109.935 109.935 115.530 -5.595 RESID 64 (G): C 171.656 171.656 173.844 -2.188 RESID 64 (G): CA 41.177 41.177 45.852 -4.675 RESID 64 (G): H 8.259 8.259 8.385 -0.126 RESID 65 (T): N 115.478 115.478 115.507 -0.029 RESID 65 (T): HA 4.342 4.342 4.354 -0.012 RESID 65 (T): C 170.663 170.663 171.966 -1.303 RESID 65 (T): CA 58.357 58.357 60.090 -1.733 RESID 65 (T): CB 67.923 67.923 71.631 -3.708 RESID 65 (T): H 8.123 8.123 7.660 0.463 RESID 66 (K): N 130.775 130.775 124.359 6.416 RESID 66 (K): HA 2.930 2.930 4.116 -1.186 RESID 66 (K): CA 52.190 52.190 54.390 -2.200 RESID 66 (K): CB 29.690 29.690 32.897 -3.207 RESID 66 (K): H 8.472 8.472 8.240 0.232 RESID 67 (P): HA 4.411 4.411 4.534 -0.123 RESID 67 (P): C 173.211 173.211 176.910 -3.699 RESID 67 (P): CA 59.566 59.566 62.328 -2.763 RESID 67 (P): CB 29.403 29.403 32.727 -3.324 RESID 68 (T): N 111.983 111.983 114.599 -2.616 RESID 68 (T): HA 4.277 4.277 4.256 0.021 RESID 68 (T): C 171.720 171.720 175.810 -4.090 RESID 68 (T): CA 58.193 58.193 62.158 -3.965 RESID 68 (T): CB 67.723 67.723 69.379 -1.656 RESID 68 (T): H 8.091 8.091 8.426 -0.335 RESID 69 (G): N 109.918 109.918 108.518 1.400 RESID 69 (G): C 170.783 170.783 174.463 -3.680 RESID 69 (G): CA 42.056 42.056 44.740 -2.684 RESID 69 (G): H 8.119 8.119 7.819 0.300 RESID 70 (D): N 123.294 123.294 124.315 -1.021 RESID 70 (D): HA 4.549 4.549 4.808 -0.259 RESID 70 (D): C 173.651 173.651 175.119 -1.468 RESID 70 (D): CA 51.861 51.861 54.685 -2.825 RESID 70 (D): CB 37.733 37.733 39.284 -1.551 RESID 70 (D): H 8.444 8.444 8.803 -0.359 RESID 71 (V): N 117.772 117.772 114.441 3.331 RESID 71 (V): HA 4.707 4.707 5.063 -0.356 RESID 71 (V): C 172.992 172.992 174.505 -1.513 RESID 71 (V): CA 57.376 57.376 59.342 -1.966 RESID 71 (V): CB 33.022 33.022 35.687 -2.665 RESID 71 (V): H 8.173 8.173 7.784 0.389 RESID 72 (L): N 123.435 123.435 123.241 0.194 RESID 72 (L): HA 4.636 4.636 4.642 -0.006 RESID 72 (L): C 173.189 173.189 176.038 -2.849 RESID 72 (L): CA 51.207 51.207 54.031 -2.824 RESID 72 (L): CB 41.638 41.638 42.686 -1.048 RESID 72 (L): H 8.859 8.859 8.885 -0.026 RESID 73 (Q): N 119.520 119.520 123.224 -3.704 RESID 73 (Q): HA 5.345 5.345 5.098 0.247 RESID 73 (Q): C 172.249 172.249 175.938 -3.689 RESID 73 (Q): CA 51.333 51.333 54.682 -3.349 RESID 73 (Q): CB 29.770 29.770 30.220 -0.450 RESID 73 (Q): H 9.196 9.196 8.710 0.486 RESID 74 (G): N 113.513 113.513 112.353 1.160 RESID 74 (G): C 169.072 169.072 172.130 -3.058 RESID 74 (G): CA 41.297 41.297 44.279 -2.982 RESID 74 (G): H 9.373 9.373 9.064 0.309 RESID 75 (R): N 122.479 122.479 122.506 -0.027 RESID 75 (R): HA 5.502 5.502 5.271 0.231 RESID 75 (R): C 172.348 172.348 174.327 -1.979 RESID 75 (R): CA 51.758 51.758 55.961 -4.203 RESID 75 (R): CB 31.818 31.818 33.635 -1.817 RESID 75 (R): H 8.615 8.615 9.251 -0.636 RESID 76 (A): N 122.346 122.346 129.051 -6.705 RESID 76 (A): HA 4.536 4.536 4.840 -0.304 RESID 76 (A): C 172.704 172.704 174.703 -1.999 RESID 76 (A): CA 49.027 49.027 50.971 -1.944 RESID 76 (A): CB 20.025 20.025 23.163 -3.138 RESID 76 (A): H 8.590 8.590 9.068 -0.478 RESID 77 (T): N 116.961 116.961 116.203 0.758 RESID 77 (T): HA 4.988 4.988 4.986 0.002 RESID 77 (T): C 172.800 172.800 174.745 -1.945 RESID 77 (T): CA 58.344 58.344 60.871 -2.527 RESID 77 (T): CB 67.712 67.712 70.672 -2.960 RESID 77 (T): H 8.491 8.491 8.282 0.209 RESID 78 (G): N 111.103 111.103 112.123 -1.020 RESID 78 (G): C 172.567 172.567 173.425 -0.858 RESID 78 (G): CA 41.309 41.309 43.983 -2.674 RESID 78 (G): H 8.649 8.649 8.506 0.143 RESID 79 (E): N 123.423 123.423 118.214 5.209 RESID 79 (E): HA 3.996 3.996 4.290 -0.294 RESID 79 (E): C 175.466 175.466 177.851 -2.385 RESID 79 (E): CA 55.459 55.459 57.876 -2.417 RESID 79 (E): CB 26.067 26.067 29.968 -3.901 RESID 79 (E): H 10.375 10.375 8.593 1.782 RESID 80 (E): N 113.846 113.846 117.999 -4.153 RESID 80 (E): HA 4.358 4.358 4.410 -0.052 RESID 80 (E): C 173.293 173.293 176.783 -3.490 RESID 80 (E): CA 51.776 51.776 55.980 -4.204 RESID 80 (E): CB 24.731 24.731 29.614 -4.883 RESID 80 (E): H 7.679 7.679 8.591 -0.912 RESID 81 (G): N 105.493 105.493 107.651 -2.158 RESID 81 (G): C 170.427 170.427 173.778 -3.351 RESID 81 (G): CA 42.612 42.612 45.298 -2.686 RESID 81 (G): H 7.476 7.476 7.629 -0.153 RESID 82 (E): N 122.160 122.160 120.489 1.671 RESID 82 (E): HA 4.954 4.954 4.307 0.647 RESID 82 (E): C 171.004 171.004 175.154 -4.150 RESID 82 (E): CA 51.321 51.321 55.704 -4.383 RESID 82 (E): CB 26.066 26.066 31.040 -4.974 RESID 82 (E): H 9.585 9.585 8.185 1.400 RESID 83 (T): N 114.756 114.756 114.752 0.004 RESID 83 (T): HA 4.990 4.990 5.105 -0.115 RESID 83 (T): C 170.909 170.909 173.033 -2.124 RESID 83 (T): CA 57.957 57.957 61.825 -3.868 RESID 83 (T): CB 68.271 68.271 71.998 -3.727 RESID 83 (T): H 8.490 8.490 8.130 0.360 RESID 84 (V): N 122.639 122.639 124.785 -2.146 RESID 84 (V): HA 4.655 4.655 4.934 -0.279 RESID 84 (V): C 170.962 170.962 173.518 -2.556 RESID 84 (V): CA 58.297 58.297 60.681 -2.384 RESID 84 (V): CB 32.224 32.224 35.612 -3.388 RESID 84 (V): H 9.001 9.001 9.065 -0.064 RESID 85 (L): N 129.903 129.903 128.048 1.855 RESID 85 (L): HA 5.392 5.392 5.497 -0.105 RESID 85 (L): C 172.346 172.346 174.356 -2.010 RESID 85 (L): CA 50.797 50.797 53.097 -2.300 RESID 85 (L): CB 42.515 42.515 47.063 -4.548 RESID 85 (L): H 8.610 8.610 9.023 -0.413 RESID 86 (V): N 122.778 122.778 124.104 -1.326 RESID 86 (V): HA 5.041 5.041 4.929 0.112 RESID 86 (V): C 172.570 172.570 174.601 -2.031 RESID 86 (V): CA 57.200 57.200 61.023 -3.823 RESID 86 (V): CB 32.275 32.275 35.307 -3.032 RESID 86 (V): H 9.228 9.228 9.072 0.156 RESID 87 (E): N 120.437 120.437 126.610 -6.173 RESID 87 (E): HA 5.731 5.731 5.542 0.189 RESID 87 (E): C 172.267 172.267 174.915 -2.648 RESID 87 (E): CA 51.349 51.349 54.364 -3.015 RESID 87 (E): CB 31.124 31.124 33.819 -2.695 RESID 87 (E): H 8.851 8.851 9.285 -0.434 RESID 88 (E): N 118.525 118.525 120.172 -1.647 RESID 88 (E): HA 5.001 5.001 4.575 0.426 RESID 88 (E): CA 49.917 49.917 52.851 -2.934 RESID 88 (E): CB 29.947 29.947 31.111 -1.164 RESID 88 (E): H 8.380 8.380 8.209 0.171 RESID 89 (P): HA 4.529 4.529 4.458 0.071 RESID 89 (P): C 172.774 172.774 176.800 -4.026 RESID 89 (P): CA 60.381 60.381 62.950 -2.569 RESID 89 (P): CB 29.334 29.334 32.108 -2.774 N HA C CA CB H RESID 3 (E): 2.613 -0.242 -2.139 -1.572 -4.250 0.694 RESID 4 (T): -1.271 -0.015 -3.519 -3.445 -2.515 -0.213 RESID 5 (R): 1.133 0.262 -2.324 -4.073 -2.422 -0.303 RESID 6 (T): -0.894 -0.284 -0.825 -2.180 -3.039 -0.040 RESID 7 (I): -0.236 -0.441 -2.016 -2.310 -4.460 -0.055 RESID 8 (S): -1.305 -0.034 -1.920 -2.760 -2.988 0.098 RESID 9 (S): 2.142 -0.285 -1.173 -2.402 -2.474 -0.371 RESID 10 (T): 2.495 -0.317 -2.339 -2.161 -2.378 0.730 RESID 11 (A): 0.201 -0.145 -2.537 -2.520 -2.440 0.060 RESID 12 (Q): 0.135 -0.277 -2.416 -3.135 -2.220 0.386 RESID 13 (E): -0.922 0.020 -2.812 -2.759 -3.415 -0.530 RESID 14 (R): -1.825 -0.102 -1.837 -1.783 -2.414 -0.464 RESID 15 (V): 3.540 0.023 -2.650 -2.173 -2.615 0.131 RESID 16 (D): 3.160 -0.220 -1.437 -1.556 -4.661 0.429 RESID 17 (L): 0.601 0.041 -1.734 -3.005 -2.917 0.612 RESID 18 (E): 1.650 0.170 -2.636 -3.249 -2.789 -0.188 RESID 19 (A): -1.455 -0.299 -3.910 -2.196 -4.297 0.306 RESID 20 (V): -0.582 -0.417 -1.885 -2.540 -1.444 -0.548 RESID 21 (R): 1.026 -0.086 -1.954 -1.816 -2.255 0.096 RESID 22 (L): -0.273 -0.097 -2.943 -3.355 -2.419 -0.101 RESID 23 (A): -0.894 -0.210 -4.112 -2.304 -3.952 -0.233 RESID 24 (S): -2.324 -0.018 -1.608 -3.288 -2.977 -0.233 RESID 25 (I): 1.603 -0.113 -1.616 -0.651 -0.537 -0.298 RESID 26 (V): 1.731 -0.336 -3.172 -2.075 -3.289 0.150 RESID 27 (D): -0.067 -0.128 -3.610 -2.204 -2.799 0.483 RESID 28 (S): -2.843 -0.086 -2.315 -2.086 -3.104 -0.349 RESID 29 (R): 1.403 0.095 -2.093 -3.818 -1.124 0.279 RESID 30 (L): 1.276 -0.306 -2.203 -2.455 -2.771 0.362 RESID 31 (I): 1.839 -0.063 -2.447 -2.523 -2.339 -0.124 RESID 32 (G): 0.068 ----- -2.778 -3.271 ----- -0.062 RESID 33 (T): -2.002 0.088 -2.228 -2.804 -1.800 0.259 RESID 34 (G): -0.830 ----- -3.109 -2.519 ----- -0.016 RESID 35 (S): -2.962 -0.527 -3.430 -2.905 -3.953 0.020 RESID 36 (V): -5.774 -0.046 -4.853 -2.707 -1.555 0.147 RESID 37 (D): -2.937 -0.098 -3.739 -3.860 -3.913 -1.285 RESID 38 (E): -1.289 -0.238 -2.834 -2.786 -3.726 -0.002 RESID 39 (D): 0.935 -0.217 -2.255 -1.519 -3.532 -0.383 RESID 40 (F): 0.830 -0.243 -1.035 -2.292 -3.091 0.201 RESID 41 (L): -0.307 -0.448 -2.725 -1.714 -3.002 0.223 RESID 42 (R): -0.797 -0.215 -1.497 -2.064 -2.709 0.493 RESID 43 (E): -1.656 -0.232 -2.546 -2.604 -2.856 -0.985 RESID 44 (Q): -2.741 -0.190 -3.643 -3.254 -4.221 -0.638 RESID 45 (I): 2.128 0.194 -4.143 -5.460 -2.281 -0.168 RESID 46 (R): 9.054 0.250 -2.227 -4.490 -0.185 -0.164 RESID 47 (D): 1.092 -0.137 -2.336 -2.710 -4.222 0.350 RESID 48 (A): -2.968 0.232 -3.388 -3.144 -2.701 -0.125 RESID 49 (R): -6.563 0.446 -3.509 -4.115 -2.290 -0.310 RESID 50 (Y): 4.458 0.217 -3.836 -1.507 -0.351 -0.333 RESID 51 (A): 0.783 0.181 -4.294 -3.144 -0.923 -0.549 RESID 52 (V): -3.354 -0.511 -1.911 -3.050 -4.090 -0.261 RESID 53 (I): 1.803 0.305 -2.481 -2.693 -3.271 0.220 RESID 54 (R): 1.185 0.083 -2.321 -1.640 -2.845 -0.182 RESID 55 (I): 6.012 -0.184 ----- -2.811 -1.421 0.947 RESID 56 (P): ----- -0.235 -3.144 -1.960 -2.769 ----- RESID 57 (G): 0.610 ----- -2.624 -2.031 ----- -0.036 RESID 58 (Q): -1.256 0.132 ----- -2.865 -2.531 0.369 RESID 59 (P): ----- 0.027 -1.561 -2.902 -2.860 ----- RESID 60 (V): 0.226 -0.071 -3.897 -1.944 -2.660 0.101 RESID 61 (V): -2.291 -0.011 -3.706 -2.798 -2.678 -0.305 RESID 62 (E): 0.006 0.232 -2.905 -3.553 -1.888 0.076 RESID 63 (V): -3.145 0.227 -5.963 -3.810 0.081 -0.081 RESID 64 (G): -5.595 ----- -2.188 -4.675 ----- -0.126 RESID 65 (T): -0.029 -0.012 -1.303 -1.733 -3.708 0.463 RESID 66 (K): 6.416 -1.186 ----- -2.200 -3.207 0.232 RESID 67 (P): ----- -0.123 -3.699 -2.763 -3.324 ----- RESID 68 (T): -2.616 0.021 -4.090 -3.965 -1.656 -0.335 RESID 69 (G): 1.400 ----- -3.680 -2.684 ----- 0.300 RESID 70 (D): -1.021 -0.259 -1.468 -2.825 -1.551 -0.359 RESID 71 (V): 3.331 -0.356 -1.513 -1.966 -2.665 0.389 RESID 72 (L): 0.194 -0.006 -2.849 -2.824 -1.048 -0.026 RESID 73 (Q): -3.704 0.247 -3.689 -3.349 -0.450 0.486 RESID 74 (G): 1.160 ----- -3.058 -2.982 ----- 0.309 RESID 75 (R): -0.027 0.231 -1.979 -4.203 -1.817 -0.636 RESID 76 (A): -6.705 -0.304 -1.999 -1.944 -3.138 -0.478 RESID 77 (T): 0.758 0.002 -1.945 -2.527 -2.960 0.209 RESID 78 (G): -1.020 ----- -0.858 -2.674 ----- 0.143 RESID 79 (E): 5.209 -0.294 -2.385 -2.417 -3.901 1.782 RESID 80 (E): -4.153 -0.052 -3.490 -4.204 -4.883 -0.912 RESID 81 (G): -2.158 ----- -3.351 -2.686 ----- -0.153 RESID 82 (E): 1.671 0.647 -4.150 -4.383 -4.974 1.400 RESID 83 (T): 0.004 -0.115 -2.124 -3.868 -3.727 0.360 RESID 84 (V): -2.146 -0.279 -2.556 -2.384 -3.388 -0.064 RESID 85 (L): 1.855 -0.105 -2.010 -2.300 -4.548 -0.413 RESID 86 (V): -1.326 0.112 -2.031 -3.823 -3.032 0.156 RESID 87 (E): -6.173 0.189 -2.648 -3.015 -2.695 -0.434 RESID 88 (E): -1.647 0.426 ----- -2.934 -1.164 0.171 RESID 89 (P): ----- 0.071 -4.026 -2.569 -2.774 ----- DATA CS_STAT_INFO N RMS: 2.761 ppm Count: 84 Average Difference: 0.203 +/- 2.770 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 96 Average Difference: 0.052 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 2.833 ppm Count: 84 Average Difference: 2.664 +/- 0.970 ppm DATA CS_STAT_INFO CA RMS: 2.895 ppm Count: 88 Average Difference: 2.777 +/- 0.825 ppm DATA CS_STAT_INFO CB RMS: 2.940 ppm Count: 80 Average Difference: 2.728 +/- 1.103 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 84 Average Difference: -0.012 +/- 0.463 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.963 115.963 116.030 -0.067 RESID 2 (S): HA 4.408 4.408 4.851 -0.443 RESID 2 (S): C 171.788 171.788 173.760 -1.972 RESID 2 (S): CA 55.870 55.870 57.894 -2.024 RESID 2 (S): CB 61.022 61.022 64.088 -3.066 RESID 2 (S): H 8.661 8.661 8.880 -0.219 RESID 3 (E): N 122.941 122.941 121.145 1.796 RESID 3 (E): HA 4.320 4.320 4.622 -0.302 RESID 3 (E): C 173.817 173.817 174.882 -1.065 RESID 3 (E): CA 53.954 53.954 55.277 -1.323 RESID 3 (E): CB 26.837 26.837 31.154 -4.316 RESID 3 (E): H 8.706 8.706 8.585 0.121 RESID 4 (T): N 116.182 116.182 114.283 1.899 RESID 4 (T): HA 4.233 4.233 4.518 -0.285 RESID 4 (T): C 171.719 171.719 174.694 -2.975 RESID 4 (T): CA 59.414 59.414 61.116 -1.702 RESID 4 (T): CB 67.009 67.009 70.025 -3.016 RESID 4 (T): H 8.165 8.165 8.247 -0.082 RESID 5 (R): N 124.184 124.184 119.839 4.345 RESID 5 (R): HA 4.360 4.360 4.471 -0.111 RESID 5 (R): C 173.520 173.520 176.551 -3.031 RESID 5 (R): CA 53.343 53.343 55.566 -2.223 RESID 5 (R): CB 28.165 28.165 29.907 -1.742 RESID 5 (R): H 8.354 8.354 8.686 -0.332 RESID 6 (T): N 116.652 116.652 114.025 2.627 RESID 6 (T): HA 4.263 4.263 4.036 0.227 RESID 6 (T): C 171.784 171.784 174.235 -2.451 RESID 6 (T): CA 59.218 59.218 62.173 -2.955 RESID 6 (T): CB 67.213 67.213 69.540 -2.327 RESID 6 (T): H 8.224 8.224 7.624 0.600 RESID 7 (I): N 123.882 123.882 122.021 1.861 RESID 7 (I): HA 4.138 4.138 4.104 0.034 RESID 7 (I): C 173.572 173.572 176.787 -3.215 RESID 7 (I): CA 58.482 58.482 61.333 -2.851 RESID 7 (I): CB 36.069 36.069 38.062 -1.993 RESID 7 (I): H 8.247 8.247 8.128 0.119 RESID 8 (S): N 120.287 120.287 120.923 -0.636 RESID 8 (S): HA 4.445 4.445 4.447 -0.002 RESID 8 (S): C 171.926 171.926 174.850 -2.924 RESID 8 (S): CA 55.522 55.522 58.486 -2.964 RESID 8 (S): CB 61.073 61.073 63.065 -1.992 RESID 8 (S): H 8.402 8.402 8.528 -0.126 RESID 9 (S): N 118.425 118.425 123.203 -4.778 RESID 9 (S): HA 4.525 4.525 4.369 0.156 RESID 9 (S): C 172.663 172.663 174.394 -1.731 RESID 9 (S): CA 55.897 55.897 59.165 -3.268 RESID 9 (S): CB 61.375 61.375 61.653 -0.278 RESID 9 (S): H 8.362 8.362 8.732 -0.370 RESID 10 (T): N 115.676 115.676 111.765 3.911 RESID 10 (T): HA 4.232 4.232 4.394 -0.162 RESID 10 (T): C 173.070 173.070 175.869 -2.799 RESID 10 (T): CA 60.318 60.318 62.586 -2.268 RESID 10 (T): CB 67.205 67.205 69.075 -1.870 RESID 10 (T): H 8.274 8.274 8.178 0.096 RESID 11 (A): N 124.726 124.726 124.856 -0.130 RESID 11 (A): HA 3.987 3.987 4.280 -0.293 RESID 11 (A): C 176.825 176.825 179.489 -2.664 RESID 11 (A): CA 52.541 52.541 54.766 -2.225 RESID 11 (A): CB 15.889 15.889 18.139 -2.250 RESID 11 (A): H 8.347 8.347 8.208 0.139 RESID 12 (Q): N 117.915 117.915 117.136 0.779 RESID 12 (Q): HA 3.789 3.789 4.205 -0.416 RESID 12 (Q): C 174.697 174.697 177.311 -2.614 RESID 12 (Q): CA 55.004 55.004 57.434 -2.430 RESID 12 (Q): CB 26.225 26.225 28.774 -2.549 RESID 12 (Q): H 8.194 8.194 8.010 0.184 RESID 13 (E): N 118.510 118.510 119.393 -0.883 RESID 13 (E): HA 4.103 4.103 4.148 -0.045 RESID 13 (E): C 176.192 176.192 179.177 -2.985 RESID 13 (E): CA 56.315 56.315 58.827 -2.512 RESID 13 (E): CB 26.033 26.033 29.802 -3.769 RESID 13 (E): H 7.917 7.917 8.010 -0.093 RESID 14 (R): N 118.193 118.193 119.799 -1.606 RESID 14 (R): HA 3.968 3.968 4.080 -0.112 RESID 14 (R): C 176.764 176.764 178.462 -1.698 RESID 14 (R): CA 57.283 57.283 58.955 -1.672 RESID 14 (R): CB 27.237 27.237 29.308 -2.071 RESID 14 (R): H 7.907 7.907 8.240 -0.333 RESID 15 (V): N 117.991 117.991 115.610 2.381 RESID 15 (V): HA 3.903 3.903 4.163 -0.260 RESID 15 (V): C 174.922 174.922 177.421 -2.499 RESID 15 (V): CA 62.831 62.831 64.591 -1.760 RESID 15 (V): CB 28.723 28.723 30.922 -2.199 RESID 15 (V): H 7.658 7.658 7.609 0.049 RESID 16 (D): N 124.314 124.314 120.793 3.521 RESID 16 (D): HA 4.316 4.316 4.392 -0.076 RESID 16 (D): C 176.462 176.462 177.898 -1.436 RESID 16 (D): CA 55.326 55.326 57.505 -2.179 RESID 16 (D): CB 36.669 36.669 41.297 -4.628 RESID 16 (D): H 8.291 8.291 8.127 0.164 RESID 17 (L): N 120.212 120.212 119.456 0.756 RESID 17 (L): HA 4.054 4.054 4.139 -0.085 RESID 17 (L): C 177.171 177.171 179.079 -1.908 RESID 17 (L): CA 54.980 54.980 57.614 -2.634 RESID 17 (L): CB 38.845 38.845 41.207 -2.362 RESID 17 (L): H 8.172 8.172 7.673 0.499 RESID 18 (E): N 120.587 120.587 118.912 1.675 RESID 18 (E): HA 4.193 4.193 3.901 0.292 RESID 18 (E): C 175.997 175.997 178.722 -2.725 RESID 18 (E): CA 56.102 56.102 59.511 -3.409 RESID 18 (E): CB 26.072 26.072 28.757 -2.685 RESID 18 (E): H 7.876 7.876 7.789 0.087 RESID 19 (A): N 121.800 121.800 122.857 -1.057 RESID 19 (A): HA 3.791 3.791 4.150 -0.359 RESID 19 (A): C 175.708 175.708 179.825 -4.117 RESID 19 (A): CA 52.852 52.852 54.996 -2.144 RESID 19 (A): CB 14.154 14.154 18.388 -4.234 RESID 19 (A): H 7.792 7.792 7.498 0.293 RESID 20 (V): N 118.680 118.680 119.410 -0.730 RESID 20 (V): HA 3.300 3.300 3.713 -0.413 RESID 20 (V): C 176.276 176.276 178.158 -1.882 RESID 20 (V): CA 63.807 63.807 66.283 -2.476 RESID 20 (V): CB 29.551 29.551 30.962 -1.411 RESID 20 (V): H 7.712 7.712 8.009 -0.297 RESID 21 (R): N 121.935 121.935 121.006 0.929 RESID 21 (R): HA 3.995 3.995 4.074 -0.079 RESID 21 (R): C 176.828 176.828 178.742 -1.914 RESID 21 (R): CA 56.660 56.660 58.651 -1.991 RESID 21 (R): CB 27.290 27.290 29.587 -2.297 RESID 21 (R): H 8.444 8.444 8.417 0.027 RESID 22 (L): N 119.327 119.327 119.504 -0.177 RESID 22 (L): HA 3.995 3.995 4.120 -0.125 RESID 22 (L): C 175.664 175.664 178.618 -2.954 RESID 22 (L): CA 54.868 54.868 58.136 -3.268 RESID 22 (L): CB 39.135 39.135 41.597 -2.462 RESID 22 (L): H 8.248 8.248 8.088 0.160 RESID 23 (A): N 121.202 121.202 122.259 -1.057 RESID 23 (A): HA 3.735 3.735 3.961 -0.226 RESID 23 (A): C 175.492 175.492 179.642 -4.150 RESID 23 (A): CA 53.069 53.069 55.326 -2.257 RESID 23 (A): CB 14.067 14.067 18.038 -3.971 RESID 23 (A): H 8.392 8.392 8.576 -0.184 RESID 24 (S): N 112.377 112.377 115.111 -2.734 RESID 24 (S): HA 4.214 4.214 4.295 -0.081 RESID 24 (S): C 174.773 174.773 176.632 -1.859 RESID 24 (S): CA 59.258 59.258 62.552 -3.294 RESID 24 (S): CB 60.149 60.149 63.073 -2.924 RESID 24 (S): H 7.690 7.690 8.011 -0.321 RESID 25 (I): N 123.886 123.886 122.598 1.288 RESID 25 (I): HA 3.842 3.842 4.023 -0.181 RESID 25 (I): C 176.487 176.487 178.105 -1.618 RESID 25 (I): CA 61.993 61.993 62.247 -0.254 RESID 25 (I): CB 35.932 35.932 36.443 -0.511 RESID 25 (I): H 7.837 7.837 8.208 -0.371 RESID 26 (V): N 122.538 122.538 121.621 0.917 RESID 26 (V): HA 3.388 3.388 3.550 -0.162 RESID 26 (V): C 174.624 174.624 177.468 -2.844 RESID 26 (V): CA 64.915 64.915 67.538 -2.623 RESID 26 (V): CB 27.895 27.895 31.468 -3.573 RESID 26 (V): H 8.804 8.804 8.679 0.125 RESID 27 (D): N 120.433 120.433 120.118 0.315 RESID 27 (D): HA 4.164 4.164 4.308 -0.144 RESID 27 (D): C 174.966 174.966 178.422 -3.456 RESID 27 (D): CA 55.329 55.329 57.526 -2.197 RESID 27 (D): CB 37.854 37.854 40.674 -2.820 RESID 27 (D): H 8.719 8.719 8.417 0.302 RESID 28 (S): N 112.397 112.397 115.930 -3.533 RESID 28 (S): HA 4.073 4.073 4.156 -0.083 RESID 28 (S): C 174.405 174.405 176.766 -2.361 RESID 28 (S): CA 59.115 59.115 62.065 -2.950 RESID 28 (S): CB 60.125 60.125 63.081 -2.956 RESID 28 (S): H 7.599 7.599 8.248 -0.649 RESID 29 (R): N 123.945 123.945 122.398 1.547 RESID 29 (R): HA 4.027 4.027 3.943 0.084 RESID 29 (R): C 175.902 175.902 178.178 -2.276 RESID 29 (R): CA 54.274 54.274 57.981 -3.707 RESID 29 (R): CB 27.740 27.740 29.066 -1.326 RESID 29 (R): H 7.769 7.769 7.876 -0.107 RESID 30 (L): N 121.580 121.580 120.277 1.303 RESID 30 (L): HA 3.749 3.749 3.987 -0.238 RESID 30 (L): C 177.474 177.474 179.667 -2.193 RESID 30 (L): CA 55.313 55.313 57.773 -2.460 RESID 30 (L): CB 39.029 39.029 41.787 -2.758 RESID 30 (L): H 8.665 8.665 8.296 0.369 RESID 31 (I): N 119.330 119.330 117.894 1.436 RESID 31 (I): HA 3.691 3.691 3.730 -0.039 RESID 31 (I): C 175.341 175.341 177.838 -2.497 RESID 31 (I): CA 61.512 61.512 64.033 -2.521 RESID 31 (I): CB 35.567 35.567 37.936 -2.369 RESID 31 (I): H 8.226 8.226 8.418 -0.192 RESID 32 (G): N 106.092 106.092 106.024 0.068 RESID 32 (G): C 172.413 172.413 175.225 -2.812 RESID 32 (G): CA 43.497 43.497 46.843 -3.345 RESID 32 (G): H 7.767 7.767 7.883 -0.116 RESID 33 (T): N 110.966 110.966 113.198 -2.232 RESID 33 (T): HA 4.455 4.455 4.370 0.085 RESID 33 (T): C 172.714 172.714 174.906 -2.192 RESID 33 (T): CA 60.032 60.032 62.824 -2.792 RESID 33 (T): CB 68.287 68.287 70.185 -1.898 RESID 33 (T): H 8.102 8.102 7.841 0.261 RESID 34 (G): N 110.320 110.320 110.811 -0.491 RESID 34 (G): C 170.505 170.505 173.737 -3.232 RESID 34 (G): CA 42.583 42.583 45.135 -2.552 RESID 34 (G): H 8.072 8.072 8.126 -0.054 RESID 35 (S): N 112.944 112.944 114.842 -1.898 RESID 35 (S): HA 4.385 4.385 4.760 -0.375 RESID 35 (S): C 169.537 169.537 172.243 -2.706 RESID 35 (S): CA 54.794 54.794 57.985 -3.191 RESID 35 (S): CB 62.029 62.029 66.091 -4.062 RESID 35 (S): H 7.719 7.719 7.695 0.024 RESID 36 (V): N 118.566 118.566 121.772 -3.206 RESID 36 (V): HA 4.033 4.033 4.289 -0.256 RESID 36 (V): C 169.876 169.876 173.880 -4.004 RESID 36 (V): CA 58.565 58.565 59.831 -1.266 RESID 36 (V): CB 30.952 30.952 33.948 -2.996 RESID 36 (V): H 8.490 8.490 8.517 -0.027 RESID 37 (D): N 121.640 121.640 125.432 -3.792 RESID 37 (D): HA 4.802 4.802 4.909 -0.107 RESID 37 (D): C 172.806 172.806 176.123 -3.317 RESID 37 (D): CA 49.043 49.043 53.054 -4.011 RESID 37 (D): CB 40.206 40.206 44.428 -4.222 RESID 37 (D): H 7.195 7.195 8.337 -1.142 RESID 38 (E): N 120.018 120.018 120.928 -0.910 RESID 38 (E): HA 3.657 3.657 3.916 -0.259 RESID 38 (E): C 174.753 174.753 177.027 -2.274 RESID 38 (E): CA 57.492 57.492 60.683 -3.191 RESID 38 (E): CB 26.079 26.079 29.752 -3.673 RESID 38 (E): H 8.908 8.908 9.003 -0.095 RESID 39 (D): N 118.668 118.668 116.401 2.267 RESID 39 (D): HA 4.246 4.246 4.443 -0.197 RESID 39 (D): C 175.393 175.393 177.602 -2.209 RESID 39 (D): CA 54.864 54.864 56.234 -1.370 RESID 39 (D): CB 36.970 36.970 39.888 -2.918 RESID 39 (D): H 8.242 8.242 8.709 -0.467 RESID 40 (F): N 119.851 119.851 120.784 -0.933 RESID 40 (F): HA 4.204 4.204 4.408 -0.204 RESID 40 (F): C 174.929 174.929 176.944 -2.015 RESID 40 (F): CA 58.171 58.171 60.572 -2.401 RESID 40 (F): CB 36.833 36.833 40.296 -3.463 RESID 40 (F): H 8.037 8.037 7.719 0.318 RESID 41 (L): N 117.882 117.882 119.340 -1.458 RESID 41 (L): HA 3.522 3.522 3.978 -0.456 RESID 41 (L): C 175.938 175.938 178.917 -2.979 RESID 41 (L): CA 54.860 54.860 56.973 -2.113 RESID 41 (L): CB 39.231 39.231 41.970 -2.739 RESID 41 (L): H 7.816 7.816 8.152 -0.336 RESID 42 (R): N 118.360 118.360 118.335 0.025 RESID 42 (R): HA 3.740 3.740 4.001 -0.261 RESID 42 (R): C 175.435 175.435 177.330 -1.895 RESID 42 (R): CA 56.971 56.971 59.009 -2.038 RESID 42 (R): CB 27.264 27.264 29.559 -2.295 RESID 42 (R): H 8.540 8.540 8.299 0.241 RESID 43 (E): N 114.947 114.947 117.431 -2.484 RESID 43 (E): HA 4.050 4.050 4.243 -0.193 RESID 43 (E): C 174.518 174.518 177.885 -3.367 RESID 43 (E): CA 54.571 54.571 57.514 -2.942 RESID 43 (E): CB 26.041 26.041 29.344 -3.303 RESID 43 (E): H 7.223 7.223 7.647 -0.424 RESID 44 (Q): N 114.109 114.109 117.264 -3.155 RESID 44 (Q): HA 4.106 4.106 4.312 -0.206 RESID 44 (Q): C 173.777 173.777 177.465 -3.688 RESID 44 (Q): CA 52.181 52.181 55.467 -3.286 RESID 44 (Q): CB 25.870 25.870 29.377 -3.507 RESID 44 (Q): H 7.372 7.372 8.052 -0.680 RESID 45 (I): N 117.470 117.470 115.678 1.792 RESID 45 (I): HA 3.948 3.948 3.929 0.019 RESID 45 (I): C 172.305 172.305 177.587 -5.282 RESID 45 (I): CA 58.505 58.505 63.413 -4.908 RESID 45 (I): CB 35.700 35.700 37.972 -2.272 RESID 45 (I): H 7.235 7.235 7.533 -0.298 RESID 46 (R): N 122.996 122.996 115.566 7.430 RESID 46 (R): HA 4.190 4.190 3.986 0.204 RESID 46 (R): C 172.992 172.992 175.582 -2.590 RESID 46 (R): CA 53.761 53.761 58.097 -4.336 RESID 46 (R): CB 27.952 27.952 28.427 -0.475 RESID 46 (R): H 8.336 8.336 8.687 -0.351 RESID 47 (D): N 118.676 118.676 115.898 2.778 RESID 47 (D): HA 4.448 4.448 4.651 -0.203 RESID 47 (D): C 172.520 172.520 175.046 -2.526 RESID 47 (D): CA 51.890 51.890 54.112 -2.222 RESID 47 (D): CB 37.657 37.657 42.846 -5.189 RESID 47 (D): H 8.313 8.313 8.106 0.207 RESID 48 (A): N 120.922 120.922 122.792 -1.870 RESID 48 (A): HA 4.369 4.369 4.325 0.044 RESID 48 (A): C 174.295 174.295 177.318 -3.023 RESID 48 (A): CA 49.637 49.637 51.983 -2.346 RESID 48 (A): CB 16.214 16.214 19.860 -3.646 RESID 48 (A): H 7.824 7.824 7.348 0.476 RESID 49 (R): N 118.644 118.644 120.049 -1.405 RESID 49 (R): HA 4.342 4.342 4.016 0.326 RESID 49 (R): C 172.504 172.504 176.550 -4.046 RESID 49 (R): CA 53.909 53.909 57.758 -3.849 RESID 49 (R): CB 28.343 28.343 30.485 -2.142 RESID 49 (R): H 7.911 7.911 8.772 -0.861 RESID 50 (Y): N 119.470 119.470 114.654 4.816 RESID 50 (Y): HA 5.291 5.291 5.021 0.270 RESID 50 (Y): C 170.470 170.470 174.384 -3.914 RESID 50 (Y): CA 53.268 53.268 55.177 -1.909 RESID 50 (Y): CB 39.513 39.513 40.094 -0.581 RESID 50 (Y): H 7.639 7.639 7.911 -0.272 RESID 51 (A): N 127.418 127.418 125.913 1.505 RESID 51 (A): HA 5.221 5.221 4.923 0.298 RESID 51 (A): C 171.328 171.328 175.490 -4.162 RESID 51 (A): CA 47.433 47.433 50.473 -3.040 RESID 51 (A): CB 20.312 20.312 21.550 -1.238 RESID 51 (A): H 8.222 8.222 8.817 -0.595 RESID 52 (V): N 117.832 117.832 121.092 -3.260 RESID 52 (V): HA 4.667 4.667 5.216 -0.549 RESID 52 (V): C 172.436 172.436 174.224 -1.788 RESID 52 (V): CA 57.757 57.757 60.736 -2.979 RESID 52 (V): CB 32.103 32.103 36.285 -4.182 RESID 52 (V): H 8.753 8.753 9.092 -0.339 RESID 53 (I): N 128.027 128.027 126.099 1.928 RESID 53 (I): HA 4.842 4.842 4.503 0.339 RESID 53 (I): C 172.110 172.110 174.302 -2.192 RESID 53 (I): CA 56.753 56.753 59.292 -2.539 RESID 53 (I): CB 37.159 37.159 40.680 -3.521 RESID 53 (I): H 9.261 9.261 9.115 0.146 RESID 54 (R): N 127.885 127.885 127.595 0.290 RESID 54 (R): HA 4.753 4.753 4.695 0.058 RESID 54 (R): C 172.285 172.285 174.422 -2.137 RESID 54 (R): CA 52.260 52.260 53.664 -1.404 RESID 54 (R): CB 27.892 27.892 30.358 -2.466 RESID 54 (R): H 8.686 8.686 8.610 0.076 RESID 55 (I): N 129.907 129.907 123.804 6.103 RESID 55 (I): HA 4.153 4.153 4.378 -0.225 RESID 55 (I): CA 55.595 55.595 57.996 -2.401 RESID 55 (I): CB 37.613 37.613 39.200 -1.587 RESID 55 (I): H 9.292 9.292 8.285 1.007 RESID 56 (P): HA 4.192 4.192 4.435 -0.243 RESID 56 (P): C 174.787 174.787 177.910 -3.123 RESID 56 (P): CA 61.734 61.734 63.753 -2.019 RESID 56 (P): CB 28.913 28.913 31.739 -2.826 RESID 57 (G): N 111.828 111.828 110.845 0.983 RESID 57 (G): C 171.039 171.039 173.632 -2.593 RESID 57 (G): CA 42.817 42.817 44.835 -2.018 RESID 57 (G): H 8.708 8.708 8.732 -0.024 RESID 58 (Q): N 118.457 118.457 119.940 -1.483 RESID 58 (Q): HA 4.900 4.900 4.820 0.080 RESID 58 (Q): CA 50.272 50.272 53.074 -2.801 RESID 58 (Q): CB 27.154 27.154 30.205 -3.051 RESID 58 (Q): H 7.909 7.909 7.574 0.335 RESID 59 (P): HA 4.436 4.436 4.470 -0.034 RESID 59 (P): C 174.607 174.607 177.259 -2.652 RESID 59 (P): CA 60.055 60.055 62.922 -2.867 RESID 59 (P): CB 29.177 29.177 32.090 -2.913 RESID 60 (V): N 122.695 122.695 120.569 2.126 RESID 60 (V): HA 3.955 3.955 4.125 -0.170 RESID 60 (V): C 172.403 172.403 175.625 -3.222 RESID 60 (V): CA 60.895 60.895 63.342 -2.447 RESID 60 (V): CB 29.642 29.642 32.545 -2.904 RESID 60 (V): H 8.364 8.364 8.304 0.060 RESID 61 (V): N 126.097 126.097 128.100 -2.003 RESID 61 (V): HA 4.300 4.300 4.438 -0.138 RESID 61 (V): C 170.891 170.891 174.219 -3.328 RESID 61 (V): CA 58.814 58.814 61.492 -2.678 RESID 61 (V): CB 31.198 31.198 34.712 -3.514 RESID 61 (V): H 8.023 8.023 8.388 -0.365 RESID 62 (E): N 126.097 126.097 125.172 0.925 RESID 62 (E): HA 5.159 5.159 5.133 0.026 RESID 62 (E): C 172.252 172.252 175.098 -2.846 RESID 62 (E): CA 51.540 51.540 54.916 -3.376 RESID 62 (E): CB 30.300 30.300 32.822 -2.522 RESID 62 (E): H 8.591 8.591 8.310 0.281 RESID 63 (V): N 120.374 120.374 123.772 -3.398 RESID 63 (V): HA 4.393 4.393 4.298 0.095 RESID 63 (V): C 171.040 171.040 176.611 -5.571 RESID 63 (V): CA 57.833 57.833 61.367 -3.534 RESID 63 (V): CB 32.577 32.577 32.750 -0.173 RESID 63 (V): H 8.732 8.732 8.872 -0.140 RESID 64 (G): N 109.935 109.935 113.786 -3.851 RESID 64 (G): C 171.656 171.656 174.138 -2.482 RESID 64 (G): CA 41.177 41.177 46.162 -4.985 RESID 64 (G): H 8.259 8.259 8.544 -0.285 RESID 65 (T): N 115.478 115.478 116.442 -0.964 RESID 65 (T): HA 4.342 4.342 4.318 0.024 RESID 65 (T): C 170.663 170.663 172.607 -1.944 RESID 65 (T): CA 58.357 58.357 60.635 -2.278 RESID 65 (T): CB 67.923 67.923 71.876 -3.953 RESID 65 (T): H 8.123 8.123 7.662 0.461 RESID 66 (K): N 130.775 130.775 124.837 5.938 RESID 66 (K): HA 2.930 2.930 4.190 -1.260 RESID 66 (K): CA 52.190 52.190 54.689 -2.499 RESID 66 (K): CB 29.690 29.690 32.670 -2.980 RESID 66 (K): H 8.472 8.472 8.169 0.303 RESID 67 (P): HA 4.411 4.411 4.608 -0.197 RESID 67 (P): C 173.211 173.211 176.870 -3.659 RESID 67 (P): CA 59.566 59.566 62.298 -2.732 RESID 67 (P): CB 29.403 29.403 32.591 -3.188 RESID 68 (T): N 111.983 111.983 114.511 -2.528 RESID 68 (T): HA 4.277 4.277 4.249 0.028 RESID 68 (T): C 171.720 171.720 175.559 -3.839 RESID 68 (T): CA 58.193 58.193 63.114 -4.921 RESID 68 (T): CB 67.723 67.723 69.218 -1.495 RESID 68 (T): H 8.091 8.091 8.305 -0.214 RESID 69 (G): N 109.918 109.918 108.864 1.054 RESID 69 (G): C 170.783 170.783 174.406 -3.623 RESID 69 (G): CA 42.056 42.056 44.712 -2.656 RESID 69 (G): H 8.119 8.119 8.016 0.103 RESID 70 (D): N 123.294 123.294 124.853 -1.559 RESID 70 (D): HA 4.549 4.549 4.814 -0.265 RESID 70 (D): C 173.651 173.651 175.185 -1.534 RESID 70 (D): CA 51.861 51.861 54.816 -2.954 RESID 70 (D): CB 37.733 37.733 39.000 -1.267 RESID 70 (D): H 8.444 8.444 8.768 -0.324 RESID 71 (V): N 117.772 117.772 113.100 4.672 RESID 71 (V): HA 4.707 4.707 5.084 -0.377 RESID 71 (V): C 172.992 172.992 174.278 -1.286 RESID 71 (V): CA 57.376 57.376 59.229 -1.853 RESID 71 (V): CB 33.022 33.022 35.623 -2.601 RESID 71 (V): H 8.173 8.173 7.698 0.475 RESID 72 (L): N 123.435 123.435 123.059 0.376 RESID 72 (L): HA 4.636 4.636 4.569 0.067 RESID 72 (L): C 173.189 173.189 175.992 -2.803 RESID 72 (L): CA 51.207 51.207 54.358 -3.151 RESID 72 (L): CB 41.638 41.638 43.339 -1.701 RESID 72 (L): H 8.859 8.859 8.870 -0.011 RESID 73 (Q): N 119.520 119.520 121.830 -2.310 RESID 73 (Q): HA 5.345 5.345 5.139 0.206 RESID 73 (Q): C 172.249 172.249 175.752 -3.503 RESID 73 (Q): CA 51.333 51.333 54.511 -3.178 RESID 73 (Q): CB 29.770 29.770 31.279 -1.510 RESID 73 (Q): H 9.196 9.196 8.323 0.873 RESID 74 (G): N 113.513 113.513 111.846 1.667 RESID 74 (G): C 169.072 169.072 172.018 -2.946 RESID 74 (G): CA 41.297 41.297 43.930 -2.633 RESID 74 (G): H 9.373 9.373 9.131 0.242 RESID 75 (R): N 122.479 122.479 124.202 -1.723 RESID 75 (R): HA 5.502 5.502 5.342 0.160 RESID 75 (R): C 172.348 172.348 174.011 -1.663 RESID 75 (R): CA 51.758 51.758 55.718 -3.961 RESID 75 (R): CB 31.818 31.818 33.741 -1.923 RESID 75 (R): H 8.615 8.615 8.408 0.207 RESID 76 (A): N 122.346 122.346 128.544 -6.198 RESID 76 (A): HA 4.536 4.536 4.780 -0.244 RESID 76 (A): C 172.704 172.704 175.030 -2.326 RESID 76 (A): CA 49.027 49.027 51.197 -2.170 RESID 76 (A): CB 20.025 20.025 22.808 -2.783 RESID 76 (A): H 8.590 8.590 9.190 -0.600 RESID 77 (T): N 116.961 116.961 115.800 1.161 RESID 77 (T): HA 4.988 4.988 5.129 -0.141 RESID 77 (T): C 172.800 172.800 175.019 -2.219 RESID 77 (T): CA 58.344 58.344 61.370 -3.026 RESID 77 (T): CB 67.712 67.712 70.762 -3.050 RESID 77 (T): H 8.491 8.491 8.287 0.204 RESID 78 (G): N 111.103 111.103 111.965 -0.862 RESID 78 (G): C 172.567 172.567 174.896 -2.329 RESID 78 (G): CA 41.309 41.309 43.703 -2.394 RESID 78 (G): H 8.649 8.649 8.738 -0.089 RESID 79 (E): N 123.423 123.423 119.489 3.934 RESID 79 (E): HA 3.996 3.996 4.321 -0.325 RESID 79 (E): C 175.466 175.466 177.420 -1.954 RESID 79 (E): CA 55.459 55.459 57.987 -2.528 RESID 79 (E): CB 26.067 26.067 29.602 -3.535 RESID 79 (E): H 10.375 10.375 8.775 1.600 RESID 80 (E): N 113.846 113.846 117.323 -3.477 RESID 80 (E): HA 4.358 4.358 4.422 -0.064 RESID 80 (E): C 173.293 173.293 176.991 -3.698 RESID 80 (E): CA 51.776 51.776 55.923 -4.147 RESID 80 (E): CB 24.731 24.731 29.480 -4.749 RESID 80 (E): H 7.679 7.679 8.413 -0.734 RESID 81 (G): N 105.493 105.493 107.882 -2.389 RESID 81 (G): C 170.427 170.427 173.671 -3.244 RESID 81 (G): CA 42.612 42.612 45.293 -2.681 RESID 81 (G): H 7.476 7.476 7.585 -0.109 RESID 82 (E): N 122.160 122.160 120.065 2.095 RESID 82 (E): HA 4.954 4.954 4.348 0.606 RESID 82 (E): C 171.004 171.004 174.806 -3.802 RESID 82 (E): CA 51.321 51.321 55.360 -4.039 RESID 82 (E): CB 26.066 26.066 31.210 -5.144 RESID 82 (E): H 9.585 9.585 8.095 1.490 RESID 83 (T): N 114.756 114.756 115.524 -0.768 RESID 83 (T): HA 4.990 4.990 5.140 -0.150 RESID 83 (T): C 170.909 170.909 173.463 -2.554 RESID 83 (T): CA 57.957 57.957 62.084 -4.128 RESID 83 (T): CB 68.271 68.271 71.735 -3.464 RESID 83 (T): H 8.490 8.490 8.328 0.162 RESID 84 (V): N 122.639 122.639 125.425 -2.786 RESID 84 (V): HA 4.655 4.655 4.601 0.054 RESID 84 (V): C 170.962 170.962 173.551 -2.589 RESID 84 (V): CA 58.297 58.297 60.910 -2.613 RESID 84 (V): CB 32.224 32.224 35.146 -2.922 RESID 84 (V): H 9.001 9.001 9.020 -0.019 RESID 85 (L): N 129.903 129.903 127.666 2.237 RESID 85 (L): HA 5.392 5.392 5.518 -0.126 RESID 85 (L): C 172.346 172.346 174.481 -2.135 RESID 85 (L): CA 50.797 50.797 53.149 -2.352 RESID 85 (L): CB 42.515 42.515 46.864 -4.349 RESID 85 (L): H 8.610 8.610 8.955 -0.345 RESID 86 (V): N 122.778 122.778 123.106 -0.328 RESID 86 (V): HA 5.041 5.041 4.896 0.145 RESID 86 (V): C 172.570 172.570 174.564 -1.994 RESID 86 (V): CA 57.200 57.200 60.536 -3.336 RESID 86 (V): CB 32.275 32.275 35.003 -2.728 RESID 86 (V): H 9.228 9.228 9.074 0.154 RESID 87 (E): N 120.437 120.437 125.572 -5.135 RESID 87 (E): HA 5.731 5.731 5.516 0.215 RESID 87 (E): C 172.267 172.267 175.122 -2.855 RESID 87 (E): CA 51.349 51.349 54.600 -3.251 RESID 87 (E): CB 31.124 31.124 33.694 -2.570 RESID 87 (E): H 8.851 8.851 9.327 -0.476 RESID 88 (E): N 118.525 118.525 122.722 -4.197 RESID 88 (E): HA 5.001 5.001 4.787 0.214 RESID 88 (E): CA 49.917 49.917 53.027 -3.110 RESID 88 (E): CB 29.947 29.947 32.870 -2.923 RESID 88 (E): H 8.380 8.380 8.644 -0.264 RESID 89 (P): HA 4.529 4.529 4.392 0.137 RESID 89 (P): C 172.774 172.774 176.747 -3.973 RESID 89 (P): CA 60.381 60.381 63.170 -2.789 RESID 89 (P): CB 29.334 29.334 32.069 -2.735 N HA C CA CB H RESID 3 (E): 1.796 -0.302 -1.065 -1.323 -4.316 0.121 RESID 4 (T): 1.899 -0.285 -2.975 -1.702 -3.016 -0.082 RESID 5 (R): 4.345 -0.111 -3.031 -2.223 -1.742 -0.332 RESID 6 (T): 2.627 0.227 -2.451 -2.955 -2.327 0.600 RESID 7 (I): 1.861 0.034 -3.215 -2.851 -1.993 0.119 RESID 8 (S): -0.636 -0.002 -2.924 -2.964 -1.992 -0.126 RESID 9 (S): -4.778 0.156 -1.731 -3.268 -0.278 -0.370 RESID 10 (T): 3.911 -0.162 -2.799 -2.268 -1.870 0.096 RESID 11 (A): -0.130 -0.293 -2.664 -2.225 -2.250 0.139 RESID 12 (Q): 0.779 -0.416 -2.614 -2.430 -2.549 0.184 RESID 13 (E): -0.883 -0.045 -2.985 -2.512 -3.769 -0.093 RESID 14 (R): -1.606 -0.112 -1.698 -1.672 -2.071 -0.333 RESID 15 (V): 2.381 -0.260 -2.499 -1.760 -2.199 0.049 RESID 16 (D): 3.521 -0.076 -1.436 -2.179 -4.628 0.164 RESID 17 (L): 0.756 -0.085 -1.908 -2.634 -2.362 0.499 RESID 18 (E): 1.675 0.292 -2.725 -3.409 -2.685 0.087 RESID 19 (A): -1.057 -0.359 -4.117 -2.144 -4.234 0.293 RESID 20 (V): -0.730 -0.413 -1.882 -2.476 -1.411 -0.297 RESID 21 (R): 0.929 -0.079 -1.914 -1.991 -2.297 0.027 RESID 22 (L): -0.177 -0.125 -2.954 -3.268 -2.462 0.160 RESID 23 (A): -1.057 -0.226 -4.150 -2.257 -3.971 -0.184 RESID 24 (S): -2.734 -0.081 -1.859 -3.294 -2.924 -0.321 RESID 25 (I): 1.288 -0.181 -1.618 -0.254 -0.511 -0.371 RESID 26 (V): 0.917 -0.162 -2.844 -2.623 -3.573 0.125 RESID 27 (D): 0.315 -0.144 -3.456 -2.197 -2.820 0.302 RESID 28 (S): -3.533 -0.083 -2.361 -2.950 -2.956 -0.649 RESID 29 (R): 1.547 0.084 -2.276 -3.707 -1.326 -0.107 RESID 30 (L): 1.303 -0.238 -2.193 -2.460 -2.758 0.369 RESID 31 (I): 1.436 -0.039 -2.497 -2.521 -2.369 -0.192 RESID 32 (G): 0.068 ----- -2.812 -3.345 ----- -0.116 RESID 33 (T): -2.232 0.085 -2.192 -2.792 -1.898 0.261 RESID 34 (G): -0.491 ----- -3.232 -2.552 ----- -0.054 RESID 35 (S): -1.898 -0.375 -2.706 -3.191 -4.062 0.024 RESID 36 (V): -3.206 -0.256 -4.004 -1.266 -2.996 -0.027 RESID 37 (D): -3.792 -0.107 -3.317 -4.011 -4.222 -1.142 RESID 38 (E): -0.910 -0.259 -2.274 -3.191 -3.673 -0.095 RESID 39 (D): 2.267 -0.197 -2.209 -1.370 -2.918 -0.467 RESID 40 (F): -0.933 -0.204 -2.015 -2.401 -3.463 0.318 RESID 41 (L): -1.458 -0.456 -2.979 -2.113 -2.739 -0.336 RESID 42 (R): 0.025 -0.261 -1.895 -2.038 -2.295 0.241 RESID 43 (E): -2.484 -0.193 -3.367 -2.942 -3.303 -0.424 RESID 44 (Q): -3.155 -0.206 -3.688 -3.286 -3.507 -0.680 RESID 45 (I): 1.792 0.019 -5.282 -4.908 -2.272 -0.298 RESID 46 (R): 7.430 0.204 -2.590 -4.336 -0.475 -0.351 RESID 47 (D): 2.778 -0.203 -2.526 -2.222 -5.189 0.207 RESID 48 (A): -1.870 0.044 -3.023 -2.346 -3.646 0.476 RESID 49 (R): -1.405 0.326 -4.046 -3.849 -2.142 -0.861 RESID 50 (Y): 4.816 0.270 -3.914 -1.909 -0.581 -0.272 RESID 51 (A): 1.505 0.298 -4.162 -3.040 -1.238 -0.595 RESID 52 (V): -3.260 -0.549 -1.788 -2.979 -4.182 -0.339 RESID 53 (I): 1.928 0.339 -2.192 -2.539 -3.521 0.146 RESID 54 (R): 0.290 0.058 -2.137 -1.404 -2.466 0.076 RESID 55 (I): 6.103 -0.225 ----- -2.401 -1.587 1.007 RESID 56 (P): ----- -0.243 -3.123 -2.019 -2.826 ----- RESID 57 (G): 0.983 ----- -2.593 -2.018 ----- -0.024 RESID 58 (Q): -1.483 0.080 ----- -2.801 -3.051 0.335 RESID 59 (P): ----- -0.034 -2.652 -2.867 -2.913 ----- RESID 60 (V): 2.126 -0.170 -3.222 -2.447 -2.904 0.060 RESID 61 (V): -2.003 -0.138 -3.328 -2.678 -3.514 -0.365 RESID 62 (E): 0.925 0.026 -2.846 -3.376 -2.522 0.281 RESID 63 (V): -3.398 0.095 -5.571 -3.534 -0.173 -0.140 RESID 64 (G): -3.851 ----- -2.482 -4.985 ----- -0.285 RESID 65 (T): -0.964 0.024 -1.944 -2.278 -3.953 0.461 RESID 66 (K): 5.938 -1.260 ----- -2.499 -2.980 0.303 RESID 67 (P): ----- -0.197 -3.659 -2.732 -3.188 ----- RESID 68 (T): -2.528 0.028 -3.839 -4.921 -1.495 -0.214 RESID 69 (G): 1.054 ----- -3.623 -2.656 ----- 0.103 RESID 70 (D): -1.559 -0.265 -1.534 -2.954 -1.267 -0.324 RESID 71 (V): 4.672 -0.377 -1.286 -1.853 -2.601 0.475 RESID 72 (L): 0.376 0.067 -2.803 -3.151 -1.701 -0.011 RESID 73 (Q): -2.310 0.206 -3.503 -3.178 -1.510 0.873 RESID 74 (G): 1.667 ----- -2.946 -2.633 ----- 0.242 RESID 75 (R): -1.723 0.160 -1.663 -3.961 -1.923 0.207 RESID 76 (A): -6.198 -0.244 -2.326 -2.170 -2.783 -0.600 RESID 77 (T): 1.161 -0.141 -2.219 -3.026 -3.050 0.204 RESID 78 (G): -0.862 ----- -2.329 -2.394 ----- -0.089 RESID 79 (E): 3.934 -0.325 -1.954 -2.528 -3.535 1.600 RESID 80 (E): -3.477 -0.064 -3.698 -4.147 -4.749 -0.734 RESID 81 (G): -2.389 ----- -3.244 -2.681 ----- -0.109 RESID 82 (E): 2.095 0.606 -3.802 -4.039 -5.144 1.490 RESID 83 (T): -0.768 -0.150 -2.554 -4.128 -3.464 0.162 RESID 84 (V): -2.786 0.054 -2.589 -2.613 -2.922 -0.019 RESID 85 (L): 2.237 -0.126 -2.135 -2.352 -4.349 -0.345 RESID 86 (V): -0.328 0.145 -1.994 -3.336 -2.728 0.154 RESID 87 (E): -5.135 0.215 -2.855 -3.251 -2.570 -0.476 RESID 88 (E): -4.197 0.214 ----- -3.110 -2.923 -0.264 RESID 89 (P): ----- 0.137 -3.973 -2.789 -2.735 ----- DATA CS_STAT_INFO N RMS: 2.658 ppm Count: 84 Average Difference: 0.012 +/- 2.674 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 96 Average Difference: 0.065 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 2.881 ppm Count: 84 Average Difference: 2.755 +/- 0.848 ppm DATA CS_STAT_INFO CA RMS: 2.859 ppm Count: 88 Average Difference: 2.740 +/- 0.821 ppm DATA CS_STAT_INFO CB RMS: 2.935 ppm Count: 80 Average Difference: 2.732 +/- 1.079 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 84 Average Difference: 0.008 +/- 0.437 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.963 115.963 115.474 0.489 RESID 2 (S): HA 4.408 4.408 4.425 -0.017 RESID 2 (S): C 171.788 171.788 175.201 -3.413 RESID 2 (S): CA 55.870 55.870 58.230 -2.360 RESID 2 (S): CB 61.022 61.022 63.650 -2.628 RESID 2 (S): H 8.661 8.661 8.332 0.329 RESID 3 (E): N 122.941 122.941 122.672 0.269 RESID 3 (E): HA 4.320 4.320 4.339 -0.019 RESID 3 (E): C 173.817 173.817 174.977 -1.160 RESID 3 (E): CA 53.954 53.954 56.798 -2.844 RESID 3 (E): CB 26.837 26.837 30.249 -3.412 RESID 3 (E): H 8.706 8.706 7.832 0.874 RESID 4 (T): N 116.182 116.182 117.673 -1.491 RESID 4 (T): HA 4.233 4.233 4.448 -0.215 RESID 4 (T): C 171.719 171.719 173.327 -1.608 RESID 4 (T): CA 59.414 59.414 61.770 -2.356 RESID 4 (T): CB 67.009 67.009 70.143 -3.134 RESID 4 (T): H 8.165 8.165 8.121 0.044 RESID 5 (R): N 124.184 124.184 123.147 1.037 RESID 5 (R): HA 4.360 4.360 4.568 -0.208 RESID 5 (R): C 173.520 173.520 176.118 -2.598 RESID 5 (R): CA 53.343 53.343 55.989 -2.646 RESID 5 (R): CB 28.165 28.165 30.879 -2.714 RESID 5 (R): H 8.354 8.354 8.640 -0.286 RESID 6 (T): N 116.652 116.652 120.913 -4.261 RESID 6 (T): HA 4.263 4.263 4.338 -0.075 RESID 6 (T): C 171.784 171.784 174.078 -2.294 RESID 6 (T): CA 59.218 59.218 63.248 -4.030 RESID 6 (T): CB 67.213 67.213 69.420 -2.207 RESID 6 (T): H 8.224 8.224 8.674 -0.450 RESID 7 (I): N 123.882 123.882 123.383 0.499 RESID 7 (I): HA 4.138 4.138 4.418 -0.280 RESID 7 (I): C 173.572 173.572 175.565 -1.993 RESID 7 (I): CA 58.482 58.482 61.112 -2.630 RESID 7 (I): CB 36.069 36.069 40.023 -3.954 RESID 7 (I): H 8.247 8.247 8.186 0.061 RESID 8 (S): N 120.287 120.287 121.622 -1.335 RESID 8 (S): HA 4.445 4.445 4.797 -0.352 RESID 8 (S): C 171.926 171.926 174.396 -2.470 RESID 8 (S): CA 55.522 55.522 57.137 -1.615 RESID 8 (S): CB 61.073 61.073 65.232 -4.159 RESID 8 (S): H 8.402 8.402 8.637 -0.235 RESID 9 (S): N 118.425 118.425 121.729 -3.304 RESID 9 (S): HA 4.525 4.525 4.420 0.105 RESID 9 (S): C 172.663 172.663 174.214 -1.551 RESID 9 (S): CA 55.897 55.897 59.098 -3.201 RESID 9 (S): CB 61.375 61.375 61.776 -0.401 RESID 9 (S): H 8.362 8.362 9.016 -0.654 RESID 10 (T): N 115.676 115.676 113.912 1.764 RESID 10 (T): HA 4.232 4.232 4.386 -0.154 RESID 10 (T): C 173.070 173.070 175.836 -2.766 RESID 10 (T): CA 60.318 60.318 63.045 -2.727 RESID 10 (T): CB 67.205 67.205 68.910 -1.705 RESID 10 (T): H 8.274 8.274 8.199 0.075 RESID 11 (A): N 124.726 124.726 124.810 -0.084 RESID 11 (A): HA 3.987 3.987 4.269 -0.282 RESID 11 (A): C 176.825 176.825 179.434 -2.609 RESID 11 (A): CA 52.541 52.541 54.802 -2.261 RESID 11 (A): CB 15.889 15.889 18.146 -2.257 RESID 11 (A): H 8.347 8.347 8.176 0.171 RESID 12 (Q): N 117.915 117.915 117.449 0.466 RESID 12 (Q): HA 3.789 3.789 4.154 -0.365 RESID 12 (Q): C 174.697 174.697 177.812 -3.115 RESID 12 (Q): CA 55.004 55.004 57.726 -2.722 RESID 12 (Q): CB 26.225 26.225 28.703 -2.478 RESID 12 (Q): H 8.194 8.194 8.068 0.126 RESID 13 (E): N 118.510 118.510 120.123 -1.613 RESID 13 (E): HA 4.103 4.103 4.113 -0.010 RESID 13 (E): C 176.192 176.192 179.131 -2.939 RESID 13 (E): CA 56.315 56.315 58.842 -2.527 RESID 13 (E): CB 26.033 26.033 29.615 -3.582 RESID 13 (E): H 7.917 7.917 8.127 -0.210 RESID 14 (R): N 118.193 118.193 119.390 -1.197 RESID 14 (R): HA 3.968 3.968 4.046 -0.078 RESID 14 (R): C 176.764 176.764 178.506 -1.742 RESID 14 (R): CA 57.283 57.283 59.116 -1.833 RESID 14 (R): CB 27.237 27.237 29.622 -2.385 RESID 14 (R): H 7.907 7.907 8.024 -0.117 RESID 15 (V): N 117.991 117.991 114.464 3.527 RESID 15 (V): HA 3.903 3.903 4.136 -0.233 RESID 15 (V): C 174.922 174.922 177.147 -2.225 RESID 15 (V): CA 62.831 62.831 64.134 -1.303 RESID 15 (V): CB 28.723 28.723 31.526 -2.803 RESID 15 (V): H 7.658 7.658 7.518 0.140 RESID 16 (D): N 124.314 124.314 120.920 3.394 RESID 16 (D): HA 4.316 4.316 4.424 -0.108 RESID 16 (D): C 176.462 176.462 178.138 -1.676 RESID 16 (D): CA 55.326 55.326 57.344 -2.018 RESID 16 (D): CB 36.669 36.669 41.454 -4.785 RESID 16 (D): H 8.291 8.291 7.943 0.348 RESID 17 (L): N 120.212 120.212 119.245 0.967 RESID 17 (L): HA 4.054 4.054 4.123 -0.069 RESID 17 (L): C 177.171 177.171 179.047 -1.876 RESID 17 (L): CA 54.980 54.980 57.772 -2.792 RESID 17 (L): CB 38.845 38.845 41.307 -2.462 RESID 17 (L): H 8.172 8.172 7.489 0.683 RESID 18 (E): N 120.587 120.587 119.503 1.084 RESID 18 (E): HA 4.193 4.193 4.034 0.159 RESID 18 (E): C 175.997 175.997 178.713 -2.716 RESID 18 (E): CA 56.102 56.102 59.353 -3.251 RESID 18 (E): CB 26.072 26.072 28.919 -2.847 RESID 18 (E): H 7.876 7.876 7.812 0.064 RESID 19 (A): N 121.800 121.800 122.948 -1.148 RESID 19 (A): HA 3.791 3.791 4.100 -0.309 RESID 19 (A): C 175.708 175.708 179.634 -3.926 RESID 19 (A): CA 52.852 52.852 54.919 -2.067 RESID 19 (A): CB 14.154 14.154 18.482 -4.328 RESID 19 (A): H 7.792 7.792 7.538 0.254 RESID 20 (V): N 118.680 118.680 119.579 -0.899 RESID 20 (V): HA 3.300 3.300 3.642 -0.342 RESID 20 (V): C 176.276 176.276 177.946 -1.670 RESID 20 (V): CA 63.807 63.807 67.223 -3.416 RESID 20 (V): CB 29.551 29.551 31.443 -1.892 RESID 20 (V): H 7.712 7.712 8.342 -0.630 RESID 21 (R): N 121.935 121.935 120.679 1.256 RESID 21 (R): HA 3.995 3.995 4.073 -0.078 RESID 21 (R): C 176.828 176.828 178.602 -1.774 RESID 21 (R): CA 56.660 56.660 58.503 -1.843 RESID 21 (R): CB 27.290 27.290 29.553 -2.263 RESID 21 (R): H 8.444 8.444 8.316 0.128 RESID 22 (L): N 119.327 119.327 119.481 -0.154 RESID 22 (L): HA 3.995 3.995 4.053 -0.058 RESID 22 (L): C 175.664 175.664 178.289 -2.625 RESID 22 (L): CA 54.868 54.868 58.368 -3.500 RESID 22 (L): CB 39.135 39.135 41.709 -2.574 RESID 22 (L): H 8.248 8.248 8.163 0.085 RESID 23 (A): N 121.202 121.202 122.434 -1.232 RESID 23 (A): HA 3.735 3.735 3.907 -0.172 RESID 23 (A): C 175.492 175.492 179.449 -3.957 RESID 23 (A): CA 53.069 53.069 55.324 -2.255 RESID 23 (A): CB 14.067 14.067 17.944 -3.877 RESID 23 (A): H 8.392 8.392 8.611 -0.219 RESID 24 (S): N 112.377 112.377 115.025 -2.648 RESID 24 (S): HA 4.214 4.214 4.262 -0.048 RESID 24 (S): C 174.773 174.773 176.352 -1.579 RESID 24 (S): CA 59.258 59.258 62.394 -3.136 RESID 24 (S): CB 60.149 60.149 63.061 -2.912 RESID 24 (S): H 7.690 7.690 8.153 -0.463 RESID 25 (I): N 123.886 123.886 122.160 1.726 RESID 25 (I): HA 3.842 3.842 4.157 -0.315 RESID 25 (I): C 176.487 176.487 178.243 -1.756 RESID 25 (I): CA 61.993 61.993 61.956 0.037 RESID 25 (I): CB 35.932 35.932 36.366 -0.434 RESID 25 (I): H 7.837 7.837 7.976 -0.139 RESID 26 (V): N 122.538 122.538 122.405 0.133 RESID 26 (V): HA 3.388 3.388 3.668 -0.280 RESID 26 (V): C 174.624 174.624 178.254 -3.630 RESID 26 (V): CA 64.915 64.915 67.190 -2.275 RESID 26 (V): CB 27.895 27.895 30.709 -2.814 RESID 26 (V): H 8.804 8.804 8.745 0.059 RESID 27 (D): N 120.433 120.433 120.556 -0.123 RESID 27 (D): HA 4.164 4.164 4.345 -0.181 RESID 27 (D): C 174.966 174.966 179.036 -4.070 RESID 27 (D): CA 55.329 55.329 57.843 -2.514 RESID 27 (D): CB 37.854 37.854 40.201 -2.347 RESID 27 (D): H 8.719 8.719 8.603 0.116 RESID 28 (S): N 112.397 112.397 114.338 -1.941 RESID 28 (S): HA 4.073 4.073 4.168 -0.095 RESID 28 (S): C 174.405 174.405 176.821 -2.416 RESID 28 (S): CA 59.115 59.115 61.101 -1.986 RESID 28 (S): CB 60.125 60.125 63.412 -3.287 RESID 28 (S): H 7.599 7.599 8.474 -0.875 RESID 29 (R): N 123.945 123.945 122.399 1.546 RESID 29 (R): HA 4.027 4.027 4.098 -0.071 RESID 29 (R): C 175.902 175.902 178.064 -2.162 RESID 29 (R): CA 54.274 54.274 57.919 -3.645 RESID 29 (R): CB 27.740 27.740 29.292 -1.552 RESID 29 (R): H 7.769 7.769 7.341 0.428 RESID 30 (L): N 121.580 121.580 120.901 0.679 RESID 30 (L): HA 3.749 3.749 3.972 -0.223 RESID 30 (L): C 177.474 177.474 179.598 -2.124 RESID 30 (L): CA 55.313 55.313 58.000 -2.687 RESID 30 (L): CB 39.029 39.029 41.839 -2.810 RESID 30 (L): H 8.665 8.665 8.305 0.360 RESID 31 (I): N 119.330 119.330 117.702 1.628 RESID 31 (I): HA 3.691 3.691 3.793 -0.102 RESID 31 (I): C 175.341 175.341 177.874 -2.533 RESID 31 (I): CA 61.512 61.512 64.139 -2.627 RESID 31 (I): CB 35.567 35.567 37.751 -2.184 RESID 31 (I): H 8.226 8.226 8.541 -0.315 RESID 32 (G): N 106.092 106.092 105.773 0.319 RESID 32 (G): C 172.413 172.413 174.888 -2.475 RESID 32 (G): CA 43.497 43.497 46.580 -3.083 RESID 32 (G): H 7.767 7.767 7.627 0.140 RESID 33 (T): N 110.966 110.966 112.595 -1.629 RESID 33 (T): HA 4.455 4.455 4.349 0.106 RESID 33 (T): C 172.714 172.714 174.682 -1.968 RESID 33 (T): CA 60.032 60.032 62.381 -2.349 RESID 33 (T): CB 68.287 68.287 69.772 -1.485 RESID 33 (T): H 8.102 8.102 7.901 0.201 RESID 34 (G): N 110.320 110.320 110.822 -0.502 RESID 34 (G): C 170.505 170.505 173.444 -2.939 RESID 34 (G): CA 42.583 42.583 44.970 -2.387 RESID 34 (G): H 8.072 8.072 8.189 -0.117 RESID 35 (S): N 112.944 112.944 113.437 -0.493 RESID 35 (S): HA 4.385 4.385 4.593 -0.208 RESID 35 (S): C 169.537 169.537 172.164 -2.627 RESID 35 (S): CA 54.794 54.794 58.072 -3.279 RESID 35 (S): CB 62.029 62.029 64.455 -2.426 RESID 35 (S): H 7.719 7.719 7.446 0.273 RESID 36 (V): N 118.566 118.566 122.651 -4.085 RESID 36 (V): HA 4.033 4.033 4.303 -0.270 RESID 36 (V): C 169.876 169.876 173.824 -3.948 RESID 36 (V): CA 58.565 58.565 60.802 -2.237 RESID 36 (V): CB 30.952 30.952 34.013 -3.061 RESID 36 (V): H 8.490 8.490 8.486 0.004 RESID 37 (D): N 121.640 121.640 126.673 -5.033 RESID 37 (D): HA 4.802 4.802 4.933 -0.131 RESID 37 (D): C 172.806 172.806 175.993 -3.187 RESID 37 (D): CA 49.043 49.043 52.839 -3.796 RESID 37 (D): CB 40.206 40.206 43.637 -3.431 RESID 37 (D): H 7.195 7.195 8.166 -0.971 RESID 38 (E): N 120.018 120.018 120.828 -0.810 RESID 38 (E): HA 3.657 3.657 3.957 -0.300 RESID 38 (E): C 174.753 174.753 178.282 -3.529 RESID 38 (E): CA 57.492 57.492 60.051 -2.559 RESID 38 (E): CB 26.079 26.079 29.984 -3.905 RESID 38 (E): H 8.908 8.908 8.714 0.194 RESID 39 (D): N 118.668 118.668 117.610 1.058 RESID 39 (D): HA 4.246 4.246 4.480 -0.234 RESID 39 (D): C 175.393 175.393 177.906 -2.513 RESID 39 (D): CA 54.864 54.864 56.379 -1.515 RESID 39 (D): CB 36.970 36.970 40.529 -3.559 RESID 39 (D): H 8.242 8.242 8.635 -0.393 RESID 40 (F): N 119.851 119.851 118.614 1.237 RESID 40 (F): HA 4.204 4.204 4.402 -0.198 RESID 40 (F): C 174.929 174.929 176.545 -1.616 RESID 40 (F): CA 58.171 58.171 60.505 -2.333 RESID 40 (F): CB 36.833 36.833 39.965 -3.132 RESID 40 (F): H 8.037 8.037 7.794 0.243 RESID 41 (L): N 117.882 117.882 118.805 -0.923 RESID 41 (L): HA 3.522 3.522 4.232 -0.710 RESID 41 (L): C 175.938 175.938 178.894 -2.956 RESID 41 (L): CA 54.860 54.860 56.802 -1.942 RESID 41 (L): CB 39.231 39.231 42.416 -3.185 RESID 41 (L): H 7.816 7.816 7.816 -0.000 RESID 42 (R): N 118.360 118.360 118.576 -0.216 RESID 42 (R): HA 3.740 3.740 4.018 -0.278 RESID 42 (R): C 175.435 175.435 177.318 -1.883 RESID 42 (R): CA 56.971 56.971 59.002 -2.031 RESID 42 (R): CB 27.264 27.264 29.759 -2.495 RESID 42 (R): H 8.540 8.540 8.131 0.409 RESID 43 (E): N 114.947 114.947 117.694 -2.747 RESID 43 (E): HA 4.050 4.050 4.197 -0.147 RESID 43 (E): C 174.518 174.518 177.688 -3.170 RESID 43 (E): CA 54.571 54.571 57.701 -3.130 RESID 43 (E): CB 26.041 26.041 29.329 -3.288 RESID 43 (E): H 7.223 7.223 8.321 -1.098 RESID 44 (Q): N 114.109 114.109 117.794 -3.685 RESID 44 (Q): HA 4.106 4.106 4.256 -0.150 RESID 44 (Q): C 173.777 173.777 178.052 -4.275 RESID 44 (Q): CA 52.181 52.181 56.466 -4.285 RESID 44 (Q): CB 25.870 25.870 29.379 -3.509 RESID 44 (Q): H 7.372 7.372 7.935 -0.563 RESID 45 (I): N 117.470 117.470 115.706 1.764 RESID 45 (I): HA 3.948 3.948 3.670 0.278 RESID 45 (I): C 172.305 172.305 176.641 -4.336 RESID 45 (I): CA 58.505 58.505 63.889 -5.384 RESID 45 (I): CB 35.700 35.700 37.458 -1.758 RESID 45 (I): H 7.235 7.235 7.444 -0.209 RESID 46 (R): N 122.996 122.996 115.636 7.360 RESID 46 (R): HA 4.190 4.190 3.853 0.337 RESID 46 (R): C 172.992 172.992 175.308 -2.316 RESID 46 (R): CA 53.761 53.761 58.040 -4.279 RESID 46 (R): CB 27.952 27.952 27.968 -0.016 RESID 46 (R): H 8.336 8.336 8.433 -0.097 RESID 47 (D): N 118.676 118.676 113.858 4.818 RESID 47 (D): HA 4.448 4.448 4.521 -0.073 RESID 47 (D): C 172.520 172.520 174.932 -2.412 RESID 47 (D): CA 51.890 51.890 54.068 -2.178 RESID 47 (D): CB 37.657 37.657 41.381 -3.724 RESID 47 (D): H 8.313 8.313 8.042 0.271 RESID 48 (A): N 120.922 120.922 122.907 -1.985 RESID 48 (A): HA 4.369 4.369 4.250 0.119 RESID 48 (A): C 174.295 174.295 177.882 -3.587 RESID 48 (A): CA 49.637 49.637 52.279 -2.642 RESID 48 (A): CB 16.214 16.214 19.527 -3.313 RESID 48 (A): H 7.824 7.824 7.802 0.022 RESID 49 (R): N 118.644 118.644 123.432 -4.788 RESID 49 (R): HA 4.342 4.342 3.889 0.453 RESID 49 (R): C 172.504 172.504 176.443 -3.939 RESID 49 (R): CA 53.909 53.909 58.110 -4.201 RESID 49 (R): CB 28.343 28.343 30.409 -2.066 RESID 49 (R): H 7.911 7.911 8.947 -1.036 RESID 50 (Y): N 119.470 119.470 114.175 5.295 RESID 50 (Y): HA 5.291 5.291 5.020 0.271 RESID 50 (Y): C 170.470 170.470 174.240 -3.770 RESID 50 (Y): CA 53.268 53.268 55.279 -2.011 RESID 50 (Y): CB 39.513 39.513 40.139 -0.626 RESID 50 (Y): H 7.639 7.639 8.006 -0.367 RESID 51 (A): N 127.418 127.418 125.642 1.776 RESID 51 (A): HA 5.221 5.221 5.160 0.061 RESID 51 (A): C 171.328 171.328 175.443 -4.115 RESID 51 (A): CA 47.433 47.433 50.431 -2.998 RESID 51 (A): CB 20.312 20.312 21.479 -1.167 RESID 51 (A): H 8.222 8.222 8.755 -0.533 RESID 52 (V): N 117.832 117.832 121.293 -3.461 RESID 52 (V): HA 4.667 4.667 5.087 -0.420 RESID 52 (V): C 172.436 172.436 174.359 -1.923 RESID 52 (V): CA 57.757 57.757 61.247 -3.490 RESID 52 (V): CB 32.103 32.103 36.599 -4.496 RESID 52 (V): H 8.753 8.753 9.067 -0.314 RESID 53 (I): N 128.027 128.027 125.760 2.267 RESID 53 (I): HA 4.842 4.842 4.532 0.310 RESID 53 (I): C 172.110 172.110 174.471 -2.361 RESID 53 (I): CA 56.753 56.753 59.607 -2.854 RESID 53 (I): CB 37.159 37.159 39.744 -2.585 RESID 53 (I): H 9.261 9.261 9.023 0.238 RESID 54 (R): N 127.885 127.885 127.890 -0.005 RESID 54 (R): HA 4.753 4.753 4.659 0.094 RESID 54 (R): C 172.285 172.285 174.386 -2.101 RESID 54 (R): CA 52.260 52.260 53.437 -1.177 RESID 54 (R): CB 27.892 27.892 29.640 -1.748 RESID 54 (R): H 8.686 8.686 8.674 0.012 RESID 55 (I): N 129.907 129.907 123.296 6.611 RESID 55 (I): HA 4.153 4.153 4.235 -0.082 RESID 55 (I): CA 55.595 55.595 58.800 -3.205 RESID 55 (I): CB 37.613 37.613 38.337 -0.724 RESID 55 (I): H 9.292 9.292 7.954 1.338 RESID 56 (P): HA 4.192 4.192 4.301 -0.109 RESID 56 (P): C 174.787 174.787 177.681 -2.894 RESID 56 (P): CA 61.734 61.734 64.081 -2.347 RESID 56 (P): CB 28.913 28.913 31.886 -2.973 RESID 57 (G): N 111.828 111.828 111.047 0.781 RESID 57 (G): C 171.039 171.039 173.572 -2.533 RESID 57 (G): CA 42.817 42.817 44.993 -2.176 RESID 57 (G): H 8.708 8.708 8.912 -0.204 RESID 58 (Q): N 118.457 118.457 119.732 -1.275 RESID 58 (Q): HA 4.900 4.900 4.843 0.057 RESID 58 (Q): CA 50.272 50.272 53.044 -2.772 RESID 58 (Q): CB 27.154 27.154 29.951 -2.797 RESID 58 (Q): H 7.909 7.909 7.556 0.353 RESID 59 (P): HA 4.436 4.436 4.488 -0.052 RESID 59 (P): C 174.607 174.607 176.329 -1.722 RESID 59 (P): CA 60.055 60.055 62.816 -2.761 RESID 59 (P): CB 29.177 29.177 32.217 -3.040 RESID 60 (V): N 122.695 122.695 120.969 1.726 RESID 60 (V): HA 3.955 3.955 4.101 -0.146 RESID 60 (V): C 172.403 172.403 176.012 -3.609 RESID 60 (V): CA 60.895 60.895 62.974 -2.079 RESID 60 (V): CB 29.642 29.642 32.184 -2.542 RESID 60 (V): H 8.364 8.364 8.381 -0.017 RESID 61 (V): N 126.097 126.097 127.981 -1.884 RESID 61 (V): HA 4.300 4.300 4.379 -0.079 RESID 61 (V): C 170.891 170.891 174.543 -3.652 RESID 61 (V): CA 58.814 58.814 61.498 -2.684 RESID 61 (V): CB 31.198 31.198 33.514 -2.316 RESID 61 (V): H 8.023 8.023 8.430 -0.407 RESID 62 (E): N 126.097 126.097 126.070 0.027 RESID 62 (E): HA 5.159 5.159 4.975 0.184 RESID 62 (E): C 172.252 172.252 175.460 -3.208 RESID 62 (E): CA 51.540 51.540 55.240 -3.700 RESID 62 (E): CB 30.300 30.300 32.218 -1.918 RESID 62 (E): H 8.591 8.591 8.514 0.077 RESID 63 (V): N 120.374 120.374 123.871 -3.497 RESID 63 (V): HA 4.393 4.393 4.379 0.014 RESID 63 (V): C 171.040 171.040 176.867 -5.827 RESID 63 (V): CA 57.833 57.833 62.168 -4.335 RESID 63 (V): CB 32.577 32.577 32.378 0.199 RESID 63 (V): H 8.732 8.732 8.910 -0.178 RESID 64 (G): N 109.935 109.935 115.278 -5.343 RESID 64 (G): C 171.656 171.656 173.955 -2.299 RESID 64 (G): CA 41.177 41.177 46.222 -5.045 RESID 64 (G): H 8.259 8.259 8.503 -0.244 RESID 65 (T): N 115.478 115.478 116.087 -0.609 RESID 65 (T): HA 4.342 4.342 4.372 -0.030 RESID 65 (T): C 170.663 170.663 172.143 -1.480 RESID 65 (T): CA 58.357 58.357 60.477 -2.120 RESID 65 (T): CB 67.923 67.923 71.963 -4.040 RESID 65 (T): H 8.123 8.123 7.589 0.534 RESID 66 (K): N 130.775 130.775 123.835 6.940 RESID 66 (K): HA 2.930 2.930 4.099 -1.169 RESID 66 (K): CA 52.190 52.190 54.099 -1.909 RESID 66 (K): CB 29.690 29.690 32.877 -3.187 RESID 66 (K): H 8.472 8.472 8.254 0.218 RESID 67 (P): HA 4.411 4.411 4.606 -0.195 RESID 67 (P): C 173.211 173.211 176.847 -3.636 RESID 67 (P): CA 59.566 59.566 62.331 -2.765 RESID 67 (P): CB 29.403 29.403 32.613 -3.210 RESID 68 (T): N 111.983 111.983 114.196 -2.213 RESID 68 (T): HA 4.277 4.277 4.252 0.025 RESID 68 (T): C 171.720 171.720 175.543 -3.823 RESID 68 (T): CA 58.193 58.193 63.174 -4.981 RESID 68 (T): CB 67.723 67.723 69.213 -1.490 RESID 68 (T): H 8.091 8.091 8.296 -0.205 RESID 69 (G): N 109.918 109.918 108.827 1.091 RESID 69 (G): C 170.783 170.783 174.351 -3.568 RESID 69 (G): CA 42.056 42.056 44.715 -2.659 RESID 69 (G): H 8.119 8.119 8.014 0.105 RESID 70 (D): N 123.294 123.294 124.218 -0.924 RESID 70 (D): HA 4.549 4.549 4.811 -0.262 RESID 70 (D): C 173.651 173.651 175.022 -1.371 RESID 70 (D): CA 51.861 51.861 54.694 -2.833 RESID 70 (D): CB 37.733 37.733 39.239 -1.506 RESID 70 (D): H 8.444 8.444 8.772 -0.328 RESID 71 (V): N 117.772 117.772 114.171 3.601 RESID 71 (V): HA 4.707 4.707 5.018 -0.311 RESID 71 (V): C 172.992 172.992 174.475 -1.483 RESID 71 (V): CA 57.376 57.376 59.649 -2.273 RESID 71 (V): CB 33.022 33.022 35.710 -2.688 RESID 71 (V): H 8.173 8.173 7.666 0.507 RESID 72 (L): N 123.435 123.435 123.283 0.152 RESID 72 (L): HA 4.636 4.636 4.584 0.052 RESID 72 (L): C 173.189 173.189 176.166 -2.977 RESID 72 (L): CA 51.207 51.207 54.312 -3.105 RESID 72 (L): CB 41.638 41.638 43.347 -1.709 RESID 72 (L): H 8.859 8.859 8.921 -0.062 RESID 73 (Q): N 119.520 119.520 121.971 -2.451 RESID 73 (Q): HA 5.345 5.345 5.100 0.245 RESID 73 (Q): C 172.249 172.249 175.805 -3.556 RESID 73 (Q): CA 51.333 51.333 54.514 -3.181 RESID 73 (Q): CB 29.770 29.770 30.796 -1.026 RESID 73 (Q): H 9.196 9.196 8.383 0.813 RESID 74 (G): N 113.513 113.513 111.921 1.592 RESID 74 (G): C 169.072 169.072 172.152 -3.080 RESID 74 (G): CA 41.297 41.297 44.091 -2.794 RESID 74 (G): H 9.373 9.373 9.101 0.272 RESID 75 (R): N 122.479 122.479 121.575 0.904 RESID 75 (R): HA 5.502 5.502 5.456 0.046 RESID 75 (R): C 172.348 172.348 174.123 -1.775 RESID 75 (R): CA 51.758 51.758 55.560 -3.802 RESID 75 (R): CB 31.818 31.818 34.563 -2.745 RESID 75 (R): H 8.615 8.615 8.334 0.281 RESID 76 (A): N 122.346 122.346 123.626 -1.280 RESID 76 (A): HA 4.536 4.536 4.676 -0.140 RESID 76 (A): C 172.704 172.704 174.669 -1.965 RESID 76 (A): CA 49.027 49.027 52.100 -3.073 RESID 76 (A): CB 20.025 20.025 22.443 -2.418 RESID 76 (A): H 8.590 8.590 8.498 0.092 RESID 77 (T): N 116.961 116.961 115.920 1.041 RESID 77 (T): HA 4.988 4.988 4.917 0.071 RESID 77 (T): C 172.800 172.800 174.787 -1.987 RESID 77 (T): CA 58.344 58.344 61.578 -3.234 RESID 77 (T): CB 67.712 67.712 70.481 -2.769 RESID 77 (T): H 8.491 8.491 8.286 0.205 RESID 78 (G): N 111.103 111.103 112.773 -1.670 RESID 78 (G): C 172.567 172.567 175.079 -2.512 RESID 78 (G): CA 41.309 41.309 44.196 -2.887 RESID 78 (G): H 8.649 8.649 9.035 -0.386 RESID 79 (E): N 123.423 123.423 121.172 2.251 RESID 79 (E): HA 3.996 3.996 4.189 -0.193 RESID 79 (E): C 175.466 175.466 177.333 -1.867 RESID 79 (E): CA 55.459 55.459 58.244 -2.785 RESID 79 (E): CB 26.067 26.067 29.753 -3.686 RESID 79 (E): H 10.375 10.375 9.072 1.303 RESID 80 (E): N 113.846 113.846 117.193 -3.347 RESID 80 (E): HA 4.358 4.358 4.434 -0.076 RESID 80 (E): C 173.293 173.293 176.976 -3.683 RESID 80 (E): CA 51.776 51.776 55.736 -3.960 RESID 80 (E): CB 24.731 24.731 29.459 -4.728 RESID 80 (E): H 7.679 7.679 7.844 -0.165 RESID 81 (G): N 105.493 105.493 109.170 -3.677 RESID 81 (G): C 170.427 170.427 174.205 -3.778 RESID 81 (G): CA 42.612 42.612 45.267 -2.655 RESID 81 (G): H 7.476 7.476 8.065 -0.589 RESID 82 (E): N 122.160 122.160 119.714 2.446 RESID 82 (E): HA 4.954 4.954 4.405 0.549 RESID 82 (E): C 171.004 171.004 175.385 -4.381 RESID 82 (E): CA 51.321 51.321 55.011 -3.689 RESID 82 (E): CB 26.066 26.066 30.986 -4.920 RESID 82 (E): H 9.585 9.585 7.846 1.739 RESID 83 (T): N 114.756 114.756 114.719 0.037 RESID 83 (T): HA 4.990 4.990 4.919 0.071 RESID 83 (T): C 170.909 170.909 173.072 -2.163 RESID 83 (T): CA 57.957 57.957 61.611 -3.655 RESID 83 (T): CB 68.271 68.271 70.910 -2.639 RESID 83 (T): H 8.490 8.490 8.097 0.393 RESID 84 (V): N 122.639 122.639 126.809 -4.170 RESID 84 (V): HA 4.655 4.655 4.737 -0.082 RESID 84 (V): C 170.962 170.962 174.074 -3.112 RESID 84 (V): CA 58.297 58.297 61.676 -3.379 RESID 84 (V): CB 32.224 32.224 33.545 -1.321 RESID 84 (V): H 9.001 9.001 8.547 0.454 RESID 85 (L): N 129.903 129.903 126.560 3.343 RESID 85 (L): HA 5.392 5.392 5.415 -0.023 RESID 85 (L): C 172.346 172.346 174.739 -2.393 RESID 85 (L): CA 50.797 50.797 53.333 -2.536 RESID 85 (L): CB 42.515 42.515 46.721 -4.206 RESID 85 (L): H 8.610 8.610 8.691 -0.081 RESID 86 (V): N 122.778 122.778 123.699 -0.921 RESID 86 (V): HA 5.041 5.041 4.961 0.080 RESID 86 (V): C 172.570 172.570 174.517 -1.947 RESID 86 (V): CA 57.200 57.200 60.877 -3.677 RESID 86 (V): CB 32.275 32.275 35.303 -3.028 RESID 86 (V): H 9.228 9.228 9.057 0.171 RESID 87 (E): N 120.437 120.437 125.652 -5.215 RESID 87 (E): HA 5.731 5.731 5.568 0.163 RESID 87 (E): C 172.267 172.267 174.951 -2.684 RESID 87 (E): CA 51.349 51.349 54.540 -3.191 RESID 87 (E): CB 31.124 31.124 33.849 -2.725 RESID 87 (E): H 8.851 8.851 9.329 -0.478 RESID 88 (E): N 118.525 118.525 122.573 -4.048 RESID 88 (E): HA 5.001 5.001 4.769 0.232 RESID 88 (E): CA 49.917 49.917 52.872 -2.955 RESID 88 (E): CB 29.947 29.947 33.580 -3.633 RESID 88 (E): H 8.380 8.380 8.740 -0.360 RESID 89 (P): HA 4.529 4.529 4.437 0.092 RESID 89 (P): C 172.774 172.774 176.834 -4.060 RESID 89 (P): CA 60.381 60.381 63.078 -2.697 RESID 89 (P): CB 29.334 29.334 32.227 -2.893 N HA C CA CB H RESID 3 (E): 0.269 -0.019 -1.160 -2.844 -3.412 0.874 RESID 4 (T): -1.491 -0.215 -1.608 -2.356 -3.134 0.044 RESID 5 (R): 1.037 -0.208 -2.598 -2.646 -2.714 -0.286 RESID 6 (T): -4.261 -0.075 -2.294 -4.030 -2.207 -0.450 RESID 7 (I): 0.499 -0.280 -1.993 -2.630 -3.954 0.061 RESID 8 (S): -1.335 -0.352 -2.470 -1.615 -4.159 -0.235 RESID 9 (S): -3.304 0.105 -1.551 -3.201 -0.401 -0.654 RESID 10 (T): 1.764 -0.154 -2.766 -2.727 -1.705 0.075 RESID 11 (A): -0.084 -0.282 -2.609 -2.261 -2.257 0.171 RESID 12 (Q): 0.466 -0.365 -3.115 -2.722 -2.478 0.126 RESID 13 (E): -1.613 -0.010 -2.939 -2.527 -3.582 -0.210 RESID 14 (R): -1.197 -0.078 -1.742 -1.833 -2.385 -0.117 RESID 15 (V): 3.527 -0.233 -2.225 -1.303 -2.803 0.140 RESID 16 (D): 3.394 -0.108 -1.676 -2.018 -4.785 0.348 RESID 17 (L): 0.967 -0.069 -1.876 -2.792 -2.462 0.683 RESID 18 (E): 1.084 0.159 -2.716 -3.251 -2.847 0.064 RESID 19 (A): -1.148 -0.309 -3.926 -2.067 -4.328 0.254 RESID 20 (V): -0.899 -0.342 -1.670 -3.416 -1.892 -0.630 RESID 21 (R): 1.256 -0.078 -1.774 -1.843 -2.263 0.128 RESID 22 (L): -0.154 -0.058 -2.625 -3.500 -2.574 0.085 RESID 23 (A): -1.232 -0.172 -3.957 -2.255 -3.877 -0.219 RESID 24 (S): -2.648 -0.048 -1.579 -3.136 -2.912 -0.463 RESID 25 (I): 1.726 -0.315 -1.756 0.037 -0.434 -0.139 RESID 26 (V): 0.133 -0.280 -3.630 -2.275 -2.814 0.059 RESID 27 (D): -0.123 -0.181 -4.070 -2.514 -2.347 0.116 RESID 28 (S): -1.941 -0.095 -2.416 -1.986 -3.287 -0.875 RESID 29 (R): 1.546 -0.071 -2.162 -3.645 -1.552 0.428 RESID 30 (L): 0.679 -0.223 -2.124 -2.687 -2.810 0.360 RESID 31 (I): 1.628 -0.102 -2.533 -2.627 -2.184 -0.315 RESID 32 (G): 0.319 ----- -2.475 -3.083 ----- 0.140 RESID 33 (T): -1.629 0.106 -1.968 -2.349 -1.485 0.201 RESID 34 (G): -0.502 ----- -2.939 -2.387 ----- -0.117 RESID 35 (S): -0.493 -0.208 -2.627 -3.279 -2.426 0.273 RESID 36 (V): -4.085 -0.270 -3.948 -2.237 -3.061 0.004 RESID 37 (D): -5.033 -0.131 -3.187 -3.796 -3.431 -0.971 RESID 38 (E): -0.810 -0.300 -3.529 -2.559 -3.905 0.194 RESID 39 (D): 1.058 -0.234 -2.513 -1.515 -3.559 -0.393 RESID 40 (F): 1.237 -0.198 -1.616 -2.333 -3.132 0.243 RESID 41 (L): -0.923 -0.710 -2.956 -1.942 -3.185 -0.000 RESID 42 (R): -0.216 -0.278 -1.883 -2.031 -2.495 0.409 RESID 43 (E): -2.747 -0.147 -3.170 -3.130 -3.288 -1.098 RESID 44 (Q): -3.685 -0.150 -4.275 -4.285 -3.509 -0.563 RESID 45 (I): 1.764 0.278 -4.336 -5.384 -1.758 -0.209 RESID 46 (R): 7.360 0.337 -2.316 -4.279 -0.016 -0.097 RESID 47 (D): 4.818 -0.073 -2.412 -2.178 -3.724 0.271 RESID 48 (A): -1.985 0.119 -3.587 -2.642 -3.313 0.022 RESID 49 (R): -4.788 0.453 -3.939 -4.201 -2.066 -1.036 RESID 50 (Y): 5.295 0.271 -3.770 -2.011 -0.626 -0.367 RESID 51 (A): 1.776 0.061 -4.115 -2.998 -1.167 -0.533 RESID 52 (V): -3.461 -0.420 -1.923 -3.490 -4.496 -0.314 RESID 53 (I): 2.267 0.310 -2.361 -2.854 -2.585 0.238 RESID 54 (R): -0.005 0.094 -2.101 -1.177 -1.748 0.012 RESID 55 (I): 6.611 -0.082 ----- -3.205 -0.724 1.338 RESID 56 (P): ----- -0.109 -2.894 -2.347 -2.973 ----- RESID 57 (G): 0.781 ----- -2.533 -2.176 ----- -0.204 RESID 58 (Q): -1.275 0.057 ----- -2.772 -2.797 0.353 RESID 59 (P): ----- -0.052 -1.722 -2.761 -3.040 ----- RESID 60 (V): 1.726 -0.146 -3.609 -2.079 -2.542 -0.017 RESID 61 (V): -1.884 -0.079 -3.652 -2.684 -2.316 -0.407 RESID 62 (E): 0.027 0.184 -3.208 -3.700 -1.918 0.077 RESID 63 (V): -3.497 0.014 -5.827 -4.335 0.199 -0.178 RESID 64 (G): -5.343 ----- -2.299 -5.045 ----- -0.244 RESID 65 (T): -0.609 -0.030 -1.480 -2.120 -4.040 0.534 RESID 66 (K): 6.940 -1.169 ----- -1.909 -3.187 0.218 RESID 67 (P): ----- -0.195 -3.636 -2.765 -3.210 ----- RESID 68 (T): -2.213 0.025 -3.823 -4.981 -1.490 -0.205 RESID 69 (G): 1.091 ----- -3.568 -2.659 ----- 0.105 RESID 70 (D): -0.924 -0.262 -1.371 -2.833 -1.506 -0.328 RESID 71 (V): 3.601 -0.311 -1.483 -2.273 -2.688 0.507 RESID 72 (L): 0.152 0.052 -2.977 -3.105 -1.709 -0.062 RESID 73 (Q): -2.451 0.245 -3.556 -3.181 -1.026 0.813 RESID 74 (G): 1.592 ----- -3.080 -2.794 ----- 0.272 RESID 75 (R): 0.904 0.046 -1.775 -3.802 -2.745 0.281 RESID 76 (A): -1.280 -0.140 -1.965 -3.073 -2.418 0.092 RESID 77 (T): 1.041 0.071 -1.987 -3.234 -2.769 0.205 RESID 78 (G): -1.670 ----- -2.512 -2.887 ----- -0.386 RESID 79 (E): 2.251 -0.193 -1.867 -2.785 -3.686 1.303 RESID 80 (E): -3.347 -0.076 -3.683 -3.960 -4.728 -0.165 RESID 81 (G): -3.677 ----- -3.778 -2.655 ----- -0.589 RESID 82 (E): 2.446 0.549 -4.381 -3.689 -4.920 1.739 RESID 83 (T): 0.037 0.071 -2.163 -3.655 -2.639 0.393 RESID 84 (V): -4.170 -0.082 -3.112 -3.379 -1.321 0.454 RESID 85 (L): 3.343 -0.023 -2.393 -2.536 -4.206 -0.081 RESID 86 (V): -0.921 0.080 -1.947 -3.677 -3.028 0.171 RESID 87 (E): -5.215 0.163 -2.684 -3.191 -2.725 -0.478 RESID 88 (E): -4.048 0.232 ----- -2.955 -3.633 -0.360 RESID 89 (P): ----- 0.092 -4.060 -2.697 -2.893 ----- DATA CS_STAT_INFO N RMS: 2.682 ppm Count: 84 Average Difference: 0.184 +/- 2.692 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 96 Average Difference: 0.052 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 2.884 ppm Count: 84 Average Difference: 2.737 +/- 0.912 ppm DATA CS_STAT_INFO CA RMS: 2.957 ppm Count: 88 Average Difference: 2.830 +/- 0.861 ppm DATA CS_STAT_INFO CB RMS: 2.870 ppm Count: 80 Average Difference: 2.661 +/- 1.083 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 84 Average Difference: -0.014 +/- 0.478 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.963 115.963 114.328 1.635 RESID 2 (S): HA 4.408 4.408 4.107 0.301 RESID 2 (S): C 171.788 171.788 174.452 -2.664 RESID 2 (S): CA 55.870 55.870 58.426 -2.556 RESID 2 (S): CB 61.022 61.022 63.118 -2.096 RESID 2 (S): H 8.661 8.661 8.478 0.183 RESID 3 (E): N 122.941 122.941 121.328 1.613 RESID 3 (E): HA 4.320 4.320 4.432 -0.112 RESID 3 (E): C 173.817 173.817 176.198 -2.381 RESID 3 (E): CA 53.954 53.954 55.579 -1.625 RESID 3 (E): CB 26.837 26.837 28.883 -2.046 RESID 3 (E): H 8.706 8.706 8.492 0.214 RESID 4 (T): N 116.182 116.182 118.883 -2.701 RESID 4 (T): HA 4.233 4.233 4.181 0.052 RESID 4 (T): C 171.719 171.719 174.392 -2.673 RESID 4 (T): CA 59.414 59.414 63.326 -3.912 RESID 4 (T): CB 67.009 67.009 69.413 -2.404 RESID 4 (T): H 8.165 8.165 7.591 0.574 RESID 5 (R): N 124.184 124.184 125.054 -0.870 RESID 5 (R): HA 4.360 4.360 4.796 -0.436 RESID 5 (R): C 173.520 173.520 174.264 -0.744 RESID 5 (R): CA 53.343 53.343 55.369 -2.026 RESID 5 (R): CB 28.165 28.165 31.861 -3.696 RESID 5 (R): H 8.354 8.354 8.449 -0.095 RESID 6 (T): N 116.652 116.652 114.686 1.966 RESID 6 (T): HA 4.263 4.263 4.557 -0.294 RESID 6 (T): C 171.784 171.784 174.297 -2.513 RESID 6 (T): CA 59.218 59.218 61.209 -1.991 RESID 6 (T): CB 67.213 67.213 69.803 -2.590 RESID 6 (T): H 8.224 8.224 7.978 0.246 RESID 7 (I): N 123.882 123.882 123.727 0.155 RESID 7 (I): HA 4.138 4.138 4.203 -0.065 RESID 7 (I): C 173.572 173.572 175.804 -2.232 RESID 7 (I): CA 58.482 58.482 61.161 -2.679 RESID 7 (I): CB 36.069 36.069 38.465 -2.397 RESID 7 (I): H 8.247 8.247 8.368 -0.121 RESID 8 (S): N 120.287 120.287 123.721 -3.434 RESID 8 (S): HA 4.445 4.445 4.371 0.074 RESID 8 (S): C 171.926 171.926 175.188 -3.262 RESID 8 (S): CA 55.522 55.522 58.758 -3.236 RESID 8 (S): CB 61.073 61.073 63.686 -2.613 RESID 8 (S): H 8.402 8.402 8.652 -0.250 RESID 9 (S): N 118.425 118.425 123.558 -5.133 RESID 9 (S): HA 4.525 4.525 4.423 0.102 RESID 9 (S): C 172.663 172.663 174.029 -1.366 RESID 9 (S): CA 55.897 55.897 59.075 -3.178 RESID 9 (S): CB 61.375 61.375 61.772 -0.397 RESID 9 (S): H 8.362 8.362 8.767 -0.405 RESID 10 (T): N 115.676 115.676 115.200 0.476 RESID 10 (T): HA 4.232 4.232 4.436 -0.204 RESID 10 (T): C 173.070 173.070 175.362 -2.292 RESID 10 (T): CA 60.318 60.318 62.684 -2.366 RESID 10 (T): CB 67.205 67.205 68.984 -1.779 RESID 10 (T): H 8.274 8.274 8.131 0.143 RESID 11 (A): N 124.726 124.726 124.810 -0.084 RESID 11 (A): HA 3.987 3.987 4.122 -0.135 RESID 11 (A): C 176.825 176.825 179.414 -2.589 RESID 11 (A): CA 52.541 52.541 55.269 -2.728 RESID 11 (A): CB 15.889 15.889 18.355 -2.466 RESID 11 (A): H 8.347 8.347 8.282 0.065 RESID 12 (Q): N 117.915 117.915 118.408 -0.493 RESID 12 (Q): HA 3.789 3.789 4.035 -0.246 RESID 12 (Q): C 174.697 174.697 178.145 -3.448 RESID 12 (Q): CA 55.004 55.004 58.257 -3.253 RESID 12 (Q): CB 26.225 26.225 28.384 -2.159 RESID 12 (Q): H 8.194 8.194 8.201 -0.007 RESID 13 (E): N 118.510 118.510 120.256 -1.746 RESID 13 (E): HA 4.103 4.103 4.044 0.059 RESID 13 (E): C 176.192 176.192 178.816 -2.624 RESID 13 (E): CA 56.315 56.315 59.148 -2.833 RESID 13 (E): CB 26.033 26.033 29.454 -3.421 RESID 13 (E): H 7.917 7.917 8.010 -0.093 RESID 14 (R): N 118.193 118.193 119.150 -0.957 RESID 14 (R): HA 3.968 3.968 4.039 -0.071 RESID 14 (R): C 176.764 176.764 178.735 -1.971 RESID 14 (R): CA 57.283 57.283 59.009 -1.726 RESID 14 (R): CB 27.237 27.237 29.570 -2.333 RESID 14 (R): H 7.907 7.907 8.046 -0.139 RESID 15 (V): N 117.991 117.991 118.879 -0.888 RESID 15 (V): HA 3.903 3.903 3.838 0.065 RESID 15 (V): C 174.922 174.922 178.195 -3.273 RESID 15 (V): CA 62.831 62.831 66.462 -3.631 RESID 15 (V): CB 28.723 28.723 31.423 -2.700 RESID 15 (V): H 7.658 7.658 7.865 -0.207 RESID 16 (D): N 124.314 124.314 120.523 3.791 RESID 16 (D): HA 4.316 4.316 4.532 -0.216 RESID 16 (D): C 176.462 176.462 178.189 -1.727 RESID 16 (D): CA 55.326 55.326 56.953 -1.627 RESID 16 (D): CB 36.669 36.669 41.061 -4.392 RESID 16 (D): H 8.291 8.291 7.750 0.541 RESID 17 (L): N 120.212 120.212 119.703 0.509 RESID 17 (L): HA 4.054 4.054 4.013 0.041 RESID 17 (L): C 177.171 177.171 178.577 -1.406 RESID 17 (L): CA 54.980 54.980 58.568 -3.588 RESID 17 (L): CB 38.845 38.845 42.106 -3.261 RESID 17 (L): H 8.172 8.172 7.678 0.494 RESID 18 (E): N 120.587 120.587 119.170 1.417 RESID 18 (E): HA 4.193 4.193 3.920 0.273 RESID 18 (E): C 175.997 175.997 178.393 -2.396 RESID 18 (E): CA 56.102 56.102 59.486 -3.384 RESID 18 (E): CB 26.072 26.072 28.857 -2.785 RESID 18 (E): H 7.876 7.876 8.262 -0.386 RESID 19 (A): N 121.800 121.800 122.880 -1.080 RESID 19 (A): HA 3.791 3.791 4.144 -0.353 RESID 19 (A): C 175.708 175.708 179.751 -4.043 RESID 19 (A): CA 52.852 52.852 55.027 -2.175 RESID 19 (A): CB 14.154 14.154 18.253 -4.099 RESID 19 (A): H 7.792 7.792 7.532 0.260 RESID 20 (V): N 118.680 118.680 119.236 -0.556 RESID 20 (V): HA 3.300 3.300 3.731 -0.431 RESID 20 (V): C 176.276 176.276 178.216 -1.940 RESID 20 (V): CA 63.807 63.807 65.923 -2.116 RESID 20 (V): CB 29.551 29.551 30.929 -1.378 RESID 20 (V): H 7.712 7.712 7.560 0.152 RESID 21 (R): N 121.935 121.935 121.150 0.785 RESID 21 (R): HA 3.995 3.995 4.090 -0.095 RESID 21 (R): C 176.828 176.828 178.745 -1.917 RESID 21 (R): CA 56.660 56.660 58.531 -1.871 RESID 21 (R): CB 27.290 27.290 29.554 -2.264 RESID 21 (R): H 8.444 8.444 8.324 0.120 RESID 22 (L): N 119.327 119.327 119.488 -0.161 RESID 22 (L): HA 3.995 3.995 4.118 -0.123 RESID 22 (L): C 175.664 175.664 178.589 -2.925 RESID 22 (L): CA 54.868 54.868 58.114 -3.246 RESID 22 (L): CB 39.135 39.135 41.552 -2.417 RESID 22 (L): H 8.248 8.248 8.212 0.036 RESID 23 (A): N 121.202 121.202 122.096 -0.894 RESID 23 (A): HA 3.735 3.735 3.937 -0.202 RESID 23 (A): C 175.492 175.492 179.453 -3.961 RESID 23 (A): CA 53.069 53.069 55.213 -2.144 RESID 23 (A): CB 14.067 14.067 18.004 -3.937 RESID 23 (A): H 8.392 8.392 8.593 -0.201 RESID 24 (S): N 112.377 112.377 114.965 -2.588 RESID 24 (S): HA 4.214 4.214 4.264 -0.050 RESID 24 (S): C 174.773 174.773 176.321 -1.548 RESID 24 (S): CA 59.258 59.258 62.640 -3.382 RESID 24 (S): CB 60.149 60.149 63.102 -2.953 RESID 24 (S): H 7.690 7.690 7.948 -0.258 RESID 25 (I): N 123.886 123.886 122.603 1.283 RESID 25 (I): HA 3.842 3.842 4.064 -0.222 RESID 25 (I): C 176.487 176.487 178.053 -1.566 RESID 25 (I): CA 61.993 61.993 62.408 -0.415 RESID 25 (I): CB 35.932 35.932 36.283 -0.351 RESID 25 (I): H 7.837 7.837 8.249 -0.412 RESID 26 (V): N 122.538 122.538 121.565 0.973 RESID 26 (V): HA 3.388 3.388 3.676 -0.288 RESID 26 (V): C 174.624 174.624 178.004 -3.380 RESID 26 (V): CA 64.915 64.915 67.281 -2.366 RESID 26 (V): CB 27.895 27.895 30.734 -2.839 RESID 26 (V): H 8.804 8.804 8.728 0.076 RESID 27 (D): N 120.433 120.433 120.380 0.053 RESID 27 (D): HA 4.164 4.164 4.333 -0.169 RESID 27 (D): C 174.966 174.966 178.554 -3.588 RESID 27 (D): CA 55.329 55.329 57.431 -2.102 RESID 27 (D): CB 37.854 37.854 40.766 -2.912 RESID 27 (D): H 8.719 8.719 8.497 0.222 RESID 28 (S): N 112.397 112.397 115.824 -3.427 RESID 28 (S): HA 4.073 4.073 4.178 -0.105 RESID 28 (S): C 174.405 174.405 176.720 -2.315 RESID 28 (S): CA 59.115 59.115 61.958 -2.843 RESID 28 (S): CB 60.125 60.125 63.092 -2.967 RESID 28 (S): H 7.599 7.599 8.027 -0.428 RESID 29 (R): N 123.945 123.945 122.402 1.543 RESID 29 (R): HA 4.027 4.027 3.912 0.115 RESID 29 (R): C 175.902 175.902 178.195 -2.293 RESID 29 (R): CA 54.274 54.274 57.822 -3.548 RESID 29 (R): CB 27.740 27.740 29.053 -1.313 RESID 29 (R): H 7.769 7.769 7.829 -0.060 RESID 30 (L): N 121.580 121.580 120.377 1.203 RESID 30 (L): HA 3.749 3.749 3.990 -0.241 RESID 30 (L): C 177.474 177.474 179.665 -2.191 RESID 30 (L): CA 55.313 55.313 57.785 -2.472 RESID 30 (L): CB 39.029 39.029 41.787 -2.758 RESID 30 (L): H 8.665 8.665 8.319 0.346 RESID 31 (I): N 119.330 119.330 118.342 0.988 RESID 31 (I): HA 3.691 3.691 3.816 -0.125 RESID 31 (I): C 175.341 175.341 177.742 -2.401 RESID 31 (I): CA 61.512 61.512 64.004 -2.491 RESID 31 (I): CB 35.567 35.567 37.854 -2.287 RESID 31 (I): H 8.226 8.226 8.335 -0.109 RESID 32 (G): N 106.092 106.092 106.143 -0.051 RESID 32 (G): C 172.413 172.413 175.197 -2.784 RESID 32 (G): CA 43.497 43.497 46.697 -3.200 RESID 32 (G): H 7.767 7.767 7.799 -0.032 RESID 33 (T): N 110.966 110.966 113.019 -2.053 RESID 33 (T): HA 4.455 4.455 4.373 0.082 RESID 33 (T): C 172.714 172.714 174.941 -2.227 RESID 33 (T): CA 60.032 60.032 62.792 -2.760 RESID 33 (T): CB 68.287 68.287 70.084 -1.797 RESID 33 (T): H 8.102 8.102 7.867 0.235 RESID 34 (G): N 110.320 110.320 110.643 -0.323 RESID 34 (G): C 170.505 170.505 173.608 -3.103 RESID 34 (G): CA 42.583 42.583 45.234 -2.651 RESID 34 (G): H 8.072 8.072 8.265 -0.193 RESID 35 (S): N 112.944 112.944 114.252 -1.308 RESID 35 (S): HA 4.385 4.385 4.715 -0.330 RESID 35 (S): C 169.537 169.537 172.365 -2.828 RESID 35 (S): CA 54.794 54.794 58.030 -3.236 RESID 35 (S): CB 62.029 62.029 66.238 -4.209 RESID 35 (S): H 7.719 7.719 7.514 0.205 RESID 36 (V): N 118.566 118.566 121.682 -3.116 RESID 36 (V): HA 4.033 4.033 4.236 -0.203 RESID 36 (V): C 169.876 169.876 173.971 -4.095 RESID 36 (V): CA 58.565 58.565 60.337 -1.772 RESID 36 (V): CB 30.952 30.952 33.386 -2.434 RESID 36 (V): H 8.490 8.490 8.886 -0.396 RESID 37 (D): N 121.640 121.640 127.357 -5.717 RESID 37 (D): HA 4.802 4.802 4.798 0.004 RESID 37 (D): C 172.806 172.806 175.671 -2.865 RESID 37 (D): CA 49.043 49.043 52.854 -3.811 RESID 37 (D): CB 40.206 40.206 43.282 -3.076 RESID 37 (D): H 7.195 7.195 8.431 -1.236 RESID 38 (E): N 120.018 120.018 121.245 -1.227 RESID 38 (E): HA 3.657 3.657 3.972 -0.315 RESID 38 (E): C 174.753 174.753 177.996 -3.243 RESID 38 (E): CA 57.492 57.492 60.437 -2.945 RESID 38 (E): CB 26.079 26.079 29.820 -3.741 RESID 38 (E): H 8.908 8.908 8.916 -0.008 RESID 39 (D): N 118.668 118.668 117.489 1.179 RESID 39 (D): HA 4.246 4.246 4.478 -0.232 RESID 39 (D): C 175.393 175.393 177.050 -1.657 RESID 39 (D): CA 54.864 54.864 56.172 -1.308 RESID 39 (D): CB 36.970 36.970 40.539 -3.569 RESID 39 (D): H 8.242 8.242 8.652 -0.410 RESID 40 (F): N 119.851 119.851 117.536 2.315 RESID 40 (F): HA 4.204 4.204 4.441 -0.237 RESID 40 (F): C 174.929 174.929 175.729 -0.800 RESID 40 (F): CA 58.171 58.171 59.725 -1.554 RESID 40 (F): CB 36.833 36.833 40.261 -3.428 RESID 40 (F): H 8.037 8.037 7.665 0.372 RESID 41 (L): N 117.882 117.882 117.279 0.603 RESID 41 (L): HA 3.522 3.522 4.198 -0.676 RESID 41 (L): C 175.938 175.938 178.903 -2.965 RESID 41 (L): CA 54.860 54.860 56.386 -1.526 RESID 41 (L): CB 39.231 39.231 42.773 -3.542 RESID 41 (L): H 7.816 7.816 7.627 0.189 RESID 42 (R): N 118.360 118.360 118.916 -0.556 RESID 42 (R): HA 3.740 3.740 3.989 -0.249 RESID 42 (R): C 175.435 175.435 177.102 -1.667 RESID 42 (R): CA 56.971 56.971 59.108 -2.137 RESID 42 (R): CB 27.264 27.264 29.893 -2.629 RESID 42 (R): H 8.540 8.540 8.244 0.296 RESID 43 (E): N 114.947 114.947 116.965 -2.018 RESID 43 (E): HA 4.050 4.050 4.218 -0.168 RESID 43 (E): C 174.518 174.518 177.488 -2.970 RESID 43 (E): CA 54.571 54.571 57.817 -3.246 RESID 43 (E): CB 26.041 26.041 29.051 -3.010 RESID 43 (E): H 7.223 7.223 8.184 -0.961 RESID 44 (Q): N 114.109 114.109 117.316 -3.207 RESID 44 (Q): HA 4.106 4.106 4.299 -0.193 RESID 44 (Q): C 173.777 173.777 177.737 -3.960 RESID 44 (Q): CA 52.181 52.181 55.905 -3.724 RESID 44 (Q): CB 25.870 25.870 29.363 -3.493 RESID 44 (Q): H 7.372 7.372 7.958 -0.586 RESID 45 (I): N 117.470 117.470 115.026 2.444 RESID 45 (I): HA 3.948 3.948 3.749 0.199 RESID 45 (I): C 172.305 172.305 177.373 -5.068 RESID 45 (I): CA 58.505 58.505 64.040 -5.535 RESID 45 (I): CB 35.700 35.700 37.940 -2.240 RESID 45 (I): H 7.235 7.235 7.402 -0.167 RESID 46 (R): N 122.996 122.996 115.144 7.852 RESID 46 (R): HA 4.190 4.190 4.019 0.171 RESID 46 (R): C 172.992 172.992 175.810 -2.818 RESID 46 (R): CA 53.761 53.761 58.367 -4.606 RESID 46 (R): CB 27.952 27.952 28.024 -0.072 RESID 46 (R): H 8.336 8.336 8.680 -0.344 RESID 47 (D): N 118.676 118.676 116.948 1.728 RESID 47 (D): HA 4.448 4.448 4.644 -0.196 RESID 47 (D): C 172.520 172.520 174.886 -2.366 RESID 47 (D): CA 51.890 51.890 54.305 -2.415 RESID 47 (D): CB 37.657 37.657 42.644 -4.987 RESID 47 (D): H 8.313 8.313 8.142 0.171 RESID 48 (A): N 120.922 120.922 123.219 -2.297 RESID 48 (A): HA 4.369 4.369 4.450 -0.081 RESID 48 (A): C 174.295 174.295 177.320 -3.025 RESID 48 (A): CA 49.637 49.637 52.051 -2.414 RESID 48 (A): CB 16.214 16.214 19.536 -3.322 RESID 48 (A): H 7.824 7.824 7.240 0.584 RESID 49 (R): N 118.644 118.644 121.452 -2.808 RESID 49 (R): HA 4.342 4.342 4.090 0.252 RESID 49 (R): C 172.504 172.504 176.103 -3.599 RESID 49 (R): CA 53.909 53.909 57.877 -3.968 RESID 49 (R): CB 28.343 28.343 30.746 -2.403 RESID 49 (R): H 7.911 7.911 8.490 -0.579 RESID 50 (Y): N 119.470 119.470 114.758 4.712 RESID 50 (Y): HA 5.291 5.291 5.042 0.249 RESID 50 (Y): C 170.470 170.470 173.874 -3.404 RESID 50 (Y): CA 53.268 53.268 55.203 -1.935 RESID 50 (Y): CB 39.513 39.513 40.507 -0.994 RESID 50 (Y): H 7.639 7.639 7.885 -0.246 RESID 51 (A): N 127.418 127.418 126.094 1.324 RESID 51 (A): HA 5.221 5.221 5.286 -0.065 RESID 51 (A): C 171.328 171.328 175.828 -4.500 RESID 51 (A): CA 47.433 47.433 50.336 -2.903 RESID 51 (A): CB 20.312 20.312 21.363 -1.051 RESID 51 (A): H 8.222 8.222 8.815 -0.593 RESID 52 (V): N 117.832 117.832 122.971 -5.139 RESID 52 (V): HA 4.667 4.667 5.266 -0.599 RESID 52 (V): C 172.436 172.436 174.637 -2.201 RESID 52 (V): CA 57.757 57.757 60.292 -2.535 RESID 52 (V): CB 32.103 32.103 35.908 -3.805 RESID 52 (V): H 8.753 8.753 8.959 -0.206 RESID 53 (I): N 128.027 128.027 124.938 3.089 RESID 53 (I): HA 4.842 4.842 4.600 0.242 RESID 53 (I): C 172.110 172.110 175.160 -3.050 RESID 53 (I): CA 56.753 56.753 59.265 -2.512 RESID 53 (I): CB 37.159 37.159 40.344 -3.185 RESID 53 (I): H 9.261 9.261 8.882 0.379 RESID 54 (R): N 127.885 127.885 124.184 3.701 RESID 54 (R): HA 4.753 4.753 4.583 0.170 RESID 54 (R): C 172.285 172.285 176.545 -4.260 RESID 54 (R): CA 52.260 52.260 53.742 -1.482 RESID 54 (R): CB 27.892 27.892 30.750 -2.858 RESID 54 (R): H 8.686 8.686 8.677 0.009 RESID 55 (I): N 129.907 129.907 123.191 6.716 RESID 55 (I): HA 4.153 4.153 3.929 0.224 RESID 55 (I): CA 55.595 55.595 61.455 -5.860 RESID 55 (I): CB 37.613 37.613 37.403 0.210 RESID 55 (I): H 9.292 9.292 7.644 1.648 RESID 56 (P): HA 4.192 4.192 4.381 -0.189 RESID 56 (P): C 174.787 174.787 177.653 -2.866 RESID 56 (P): CA 61.734 61.734 63.919 -2.185 RESID 56 (P): CB 28.913 28.913 31.860 -2.947 RESID 57 (G): N 111.828 111.828 110.390 1.438 RESID 57 (G): C 171.039 171.039 173.838 -2.799 RESID 57 (G): CA 42.817 42.817 45.023 -2.206 RESID 57 (G): H 8.708 8.708 8.656 0.052 RESID 58 (Q): N 118.457 118.457 120.106 -1.649 RESID 58 (Q): HA 4.900 4.900 4.829 0.071 RESID 58 (Q): CA 50.272 50.272 53.004 -2.732 RESID 58 (Q): CB 27.154 27.154 30.159 -3.005 RESID 58 (Q): H 7.909 7.909 7.547 0.362 RESID 59 (P): HA 4.436 4.436 4.426 0.010 RESID 59 (P): C 174.607 174.607 176.104 -1.497 RESID 59 (P): CA 60.055 60.055 62.873 -2.818 RESID 59 (P): CB 29.177 29.177 32.219 -3.042 RESID 60 (V): N 122.695 122.695 119.276 3.419 RESID 60 (V): HA 3.955 3.955 4.131 -0.176 RESID 60 (V): C 172.403 172.403 176.268 -3.865 RESID 60 (V): CA 60.895 60.895 62.215 -1.320 RESID 60 (V): CB 29.642 29.642 32.620 -2.978 RESID 60 (V): H 8.364 8.364 8.211 0.153 RESID 61 (V): N 126.097 126.097 127.144 -1.047 RESID 61 (V): HA 4.300 4.300 4.319 -0.019 RESID 61 (V): C 170.891 170.891 174.530 -3.639 RESID 61 (V): CA 58.814 58.814 61.391 -2.577 RESID 61 (V): CB 31.198 31.198 34.138 -2.940 RESID 61 (V): H 8.023 8.023 8.232 -0.209 RESID 62 (E): N 126.097 126.097 126.295 -0.198 RESID 62 (E): HA 5.159 5.159 4.937 0.222 RESID 62 (E): C 172.252 172.252 175.537 -3.285 RESID 62 (E): CA 51.540 51.540 55.090 -3.550 RESID 62 (E): CB 30.300 30.300 32.304 -2.004 RESID 62 (E): H 8.591 8.591 8.604 -0.013 RESID 63 (V): N 120.374 120.374 124.107 -3.733 RESID 63 (V): HA 4.393 4.393 4.237 0.156 RESID 63 (V): C 171.040 171.040 176.602 -5.562 RESID 63 (V): CA 57.833 57.833 61.278 -3.445 RESID 63 (V): CB 32.577 32.577 32.687 -0.110 RESID 63 (V): H 8.732 8.732 8.684 0.048 RESID 64 (G): N 109.935 109.935 114.337 -4.402 RESID 64 (G): C 171.656 171.656 173.683 -2.027 RESID 64 (G): CA 41.177 41.177 46.202 -5.025 RESID 64 (G): H 8.259 8.259 8.294 -0.035 RESID 65 (T): N 115.478 115.478 115.266 0.212 RESID 65 (T): HA 4.342 4.342 4.347 -0.005 RESID 65 (T): C 170.663 170.663 172.973 -2.310 RESID 65 (T): CA 58.357 58.357 60.445 -2.088 RESID 65 (T): CB 67.923 67.923 70.854 -2.931 RESID 65 (T): H 8.123 8.123 8.030 0.093 RESID 66 (K): N 130.775 130.775 124.537 6.238 RESID 66 (K): HA 2.930 2.930 4.066 -1.136 RESID 66 (K): CA 52.190 52.190 55.202 -3.012 RESID 66 (K): CB 29.690 29.690 32.807 -3.117 RESID 66 (K): H 8.472 8.472 8.205 0.267 RESID 67 (P): HA 4.411 4.411 4.487 -0.076 RESID 67 (P): C 173.211 173.211 176.371 -3.160 RESID 67 (P): CA 59.566 59.566 62.938 -3.372 RESID 67 (P): CB 29.403 29.403 32.387 -2.984 RESID 68 (T): N 111.983 111.983 110.516 1.467 RESID 68 (T): HA 4.277 4.277 4.426 -0.149 RESID 68 (T): C 171.720 171.720 174.987 -3.267 RESID 68 (T): CA 58.193 58.193 62.221 -4.029 RESID 68 (T): CB 67.723 67.723 69.367 -1.644 RESID 68 (T): H 8.091 8.091 8.046 0.045 RESID 69 (G): N 109.918 109.918 109.482 0.436 RESID 69 (G): C 170.783 170.783 173.192 -2.409 RESID 69 (G): CA 42.056 42.056 44.833 -2.777 RESID 69 (G): H 8.119 8.119 7.923 0.196 RESID 70 (D): N 123.294 123.294 121.086 2.208 RESID 70 (D): HA 4.549 4.549 5.030 -0.481 RESID 70 (D): C 173.651 173.651 174.634 -0.983 RESID 70 (D): CA 51.861 51.861 53.773 -1.913 RESID 70 (D): CB 37.733 37.733 41.791 -4.058 RESID 70 (D): H 8.444 8.444 8.365 0.079 RESID 71 (V): N 117.772 117.772 116.417 1.355 RESID 71 (V): HA 4.707 4.707 4.921 -0.214 RESID 71 (V): C 172.992 172.992 174.797 -1.805 RESID 71 (V): CA 57.376 57.376 60.254 -2.878 RESID 71 (V): CB 33.022 33.022 35.090 -2.068 RESID 71 (V): H 8.173 8.173 7.947 0.226 RESID 72 (L): N 123.435 123.435 124.254 -0.819 RESID 72 (L): HA 4.636 4.636 4.407 0.229 RESID 72 (L): C 173.189 173.189 176.218 -3.029 RESID 72 (L): CA 51.207 51.207 55.199 -3.992 RESID 72 (L): CB 41.638 41.638 42.479 -0.841 RESID 72 (L): H 8.859 8.859 8.888 -0.029 RESID 73 (Q): N 119.520 119.520 120.490 -0.970 RESID 73 (Q): HA 5.345 5.345 5.223 0.122 RESID 73 (Q): C 172.249 172.249 175.460 -3.211 RESID 73 (Q): CA 51.333 51.333 54.566 -3.233 RESID 73 (Q): CB 29.770 29.770 31.958 -2.188 RESID 73 (Q): H 9.196 9.196 8.164 1.032 RESID 74 (G): N 113.513 113.513 111.935 1.578 RESID 74 (G): C 169.072 169.072 172.060 -2.988 RESID 74 (G): CA 41.297 41.297 43.989 -2.692 RESID 74 (G): H 9.373 9.373 9.026 0.347 RESID 75 (R): N 122.479 122.479 123.293 -0.814 RESID 75 (R): HA 5.502 5.502 5.468 0.034 RESID 75 (R): C 172.348 172.348 173.954 -1.606 RESID 75 (R): CA 51.758 51.758 55.430 -3.672 RESID 75 (R): CB 31.818 31.818 34.616 -2.798 RESID 75 (R): H 8.615 8.615 8.963 -0.348 RESID 76 (A): N 122.346 122.346 126.658 -4.312 RESID 76 (A): HA 4.536 4.536 4.756 -0.220 RESID 76 (A): C 172.704 172.704 174.434 -1.730 RESID 76 (A): CA 49.027 49.027 51.755 -2.728 RESID 76 (A): CB 20.025 20.025 22.926 -2.901 RESID 76 (A): H 8.590 8.590 8.984 -0.394 RESID 77 (T): N 116.961 116.961 117.284 -0.323 RESID 77 (T): HA 4.988 4.988 5.373 -0.385 RESID 77 (T): C 172.800 172.800 174.879 -2.079 RESID 77 (T): CA 58.344 58.344 61.098 -2.754 RESID 77 (T): CB 67.712 67.712 70.174 -2.462 RESID 77 (T): H 8.491 8.491 8.242 0.249 RESID 78 (G): N 111.103 111.103 113.493 -2.390 RESID 78 (G): C 172.567 172.567 173.627 -1.060 RESID 78 (G): CA 41.309 41.309 43.742 -2.433 RESID 78 (G): H 8.649 8.649 8.499 0.150 RESID 79 (E): N 123.423 123.423 118.437 4.986 RESID 79 (E): HA 3.996 3.996 4.397 -0.401 RESID 79 (E): C 175.466 175.466 177.760 -2.294 RESID 79 (E): CA 55.459 55.459 57.568 -2.109 RESID 79 (E): CB 26.067 26.067 30.278 -4.211 RESID 79 (E): H 10.375 10.375 8.524 1.851 RESID 80 (E): N 113.846 113.846 118.525 -4.679 RESID 80 (E): HA 4.358 4.358 4.414 -0.056 RESID 80 (E): C 173.293 173.293 177.101 -3.808 RESID 80 (E): CA 51.776 51.776 56.315 -4.539 RESID 80 (E): CB 24.731 24.731 30.139 -5.408 RESID 80 (E): H 7.679 7.679 8.700 -1.021 RESID 81 (G): N 105.493 105.493 108.350 -2.857 RESID 81 (G): C 170.427 170.427 174.212 -3.785 RESID 81 (G): CA 42.612 42.612 45.103 -2.491 RESID 81 (G): H 7.476 7.476 7.988 -0.512 RESID 82 (E): N 122.160 122.160 118.763 3.397 RESID 82 (E): HA 4.954 4.954 4.374 0.580 RESID 82 (E): C 171.004 171.004 175.085 -4.081 RESID 82 (E): CA 51.321 51.321 55.849 -4.528 RESID 82 (E): CB 26.066 26.066 30.669 -4.603 RESID 82 (E): H 9.585 9.585 8.221 1.364 RESID 83 (T): N 114.756 114.756 116.234 -1.478 RESID 83 (T): HA 4.990 4.990 5.329 -0.339 RESID 83 (T): C 170.909 170.909 173.411 -2.502 RESID 83 (T): CA 57.957 57.957 61.425 -3.468 RESID 83 (T): CB 68.271 68.271 71.293 -3.022 RESID 83 (T): H 8.490 8.490 8.350 0.140 RESID 84 (V): N 122.639 122.639 124.797 -2.158 RESID 84 (V): HA 4.655 4.655 4.627 0.028 RESID 84 (V): C 170.962 170.962 173.313 -2.351 RESID 84 (V): CA 58.297 58.297 60.859 -2.562 RESID 84 (V): CB 32.224 32.224 35.735 -3.511 RESID 84 (V): H 9.001 9.001 9.100 -0.099 RESID 85 (L): N 129.903 129.903 126.671 3.232 RESID 85 (L): HA 5.392 5.392 5.484 -0.092 RESID 85 (L): C 172.346 172.346 174.562 -2.216 RESID 85 (L): CA 50.797 50.797 53.069 -2.272 RESID 85 (L): CB 42.515 42.515 47.023 -4.508 RESID 85 (L): H 8.610 8.610 9.086 -0.476 RESID 86 (V): N 122.778 122.778 124.615 -1.837 RESID 86 (V): HA 5.041 5.041 4.899 0.142 RESID 86 (V): C 172.570 172.570 174.720 -2.150 RESID 86 (V): CA 57.200 57.200 61.122 -3.922 RESID 86 (V): CB 32.275 32.275 35.128 -2.853 RESID 86 (V): H 9.228 9.228 9.141 0.087 RESID 87 (E): N 120.437 120.437 126.045 -5.608 RESID 87 (E): HA 5.731 5.731 5.559 0.172 RESID 87 (E): C 172.267 172.267 174.938 -2.671 RESID 87 (E): CA 51.349 51.349 54.514 -3.165 RESID 87 (E): CB 31.124 31.124 33.678 -2.554 RESID 87 (E): H 8.851 8.851 9.319 -0.468 RESID 88 (E): N 118.525 118.525 121.030 -2.505 RESID 88 (E): HA 5.001 5.001 4.593 0.408 RESID 88 (E): CA 49.917 49.917 53.055 -3.138 RESID 88 (E): CB 29.947 29.947 31.668 -1.721 RESID 88 (E): H 8.380 8.380 8.361 0.019 RESID 89 (P): HA 4.529 4.529 4.456 0.073 RESID 89 (P): C 172.774 172.774 176.922 -4.148 RESID 89 (P): CA 60.381 60.381 63.209 -2.828 RESID 89 (P): CB 29.334 29.334 31.932 -2.598 N HA C CA CB H RESID 3 (E): 1.613 -0.112 -2.381 -1.625 -2.046 0.214 RESID 4 (T): -2.701 0.052 -2.673 -3.912 -2.404 0.574 RESID 5 (R): -0.870 -0.436 -0.744 -2.026 -3.696 -0.095 RESID 6 (T): 1.966 -0.294 -2.513 -1.991 -2.590 0.246 RESID 7 (I): 0.155 -0.065 -2.232 -2.679 -2.397 -0.121 RESID 8 (S): -3.434 0.074 -3.262 -3.236 -2.613 -0.250 RESID 9 (S): -5.133 0.102 -1.366 -3.178 -0.397 -0.405 RESID 10 (T): 0.476 -0.204 -2.292 -2.366 -1.779 0.143 RESID 11 (A): -0.084 -0.135 -2.589 -2.728 -2.466 0.065 RESID 12 (Q): -0.493 -0.246 -3.448 -3.253 -2.159 -0.007 RESID 13 (E): -1.746 0.059 -2.624 -2.833 -3.421 -0.093 RESID 14 (R): -0.957 -0.071 -1.971 -1.726 -2.333 -0.139 RESID 15 (V): -0.888 0.065 -3.273 -3.631 -2.700 -0.207 RESID 16 (D): 3.791 -0.216 -1.727 -1.627 -4.392 0.541 RESID 17 (L): 0.509 0.041 -1.406 -3.588 -3.261 0.494 RESID 18 (E): 1.417 0.273 -2.396 -3.384 -2.785 -0.386 RESID 19 (A): -1.080 -0.353 -4.043 -2.175 -4.099 0.260 RESID 20 (V): -0.556 -0.431 -1.940 -2.116 -1.378 0.152 RESID 21 (R): 0.785 -0.095 -1.917 -1.871 -2.264 0.120 RESID 22 (L): -0.161 -0.123 -2.925 -3.246 -2.417 0.036 RESID 23 (A): -0.894 -0.202 -3.961 -2.144 -3.937 -0.201 RESID 24 (S): -2.588 -0.050 -1.548 -3.382 -2.953 -0.258 RESID 25 (I): 1.283 -0.222 -1.566 -0.415 -0.351 -0.412 RESID 26 (V): 0.973 -0.288 -3.380 -2.366 -2.839 0.076 RESID 27 (D): 0.053 -0.169 -3.588 -2.102 -2.912 0.222 RESID 28 (S): -3.427 -0.105 -2.315 -2.843 -2.967 -0.428 RESID 29 (R): 1.543 0.115 -2.293 -3.548 -1.313 -0.060 RESID 30 (L): 1.203 -0.241 -2.191 -2.472 -2.758 0.346 RESID 31 (I): 0.988 -0.125 -2.401 -2.491 -2.287 -0.109 RESID 32 (G): -0.051 ----- -2.784 -3.200 ----- -0.032 RESID 33 (T): -2.053 0.082 -2.227 -2.760 -1.797 0.235 RESID 34 (G): -0.323 ----- -3.103 -2.651 ----- -0.193 RESID 35 (S): -1.308 -0.330 -2.828 -3.236 -4.209 0.205 RESID 36 (V): -3.116 -0.203 -4.095 -1.772 -2.434 -0.396 RESID 37 (D): -5.717 0.004 -2.865 -3.811 -3.076 -1.236 RESID 38 (E): -1.227 -0.315 -3.243 -2.945 -3.741 -0.008 RESID 39 (D): 1.179 -0.232 -1.657 -1.308 -3.569 -0.410 RESID 40 (F): 2.315 -0.237 -0.800 -1.554 -3.428 0.372 RESID 41 (L): 0.603 -0.676 -2.965 -1.526 -3.542 0.189 RESID 42 (R): -0.556 -0.249 -1.667 -2.137 -2.629 0.296 RESID 43 (E): -2.018 -0.168 -2.970 -3.246 -3.010 -0.961 RESID 44 (Q): -3.207 -0.193 -3.960 -3.724 -3.493 -0.586 RESID 45 (I): 2.444 0.199 -5.068 -5.535 -2.240 -0.167 RESID 46 (R): 7.852 0.171 -2.818 -4.606 -0.072 -0.344 RESID 47 (D): 1.728 -0.196 -2.366 -2.415 -4.987 0.171 RESID 48 (A): -2.297 -0.081 -3.025 -2.414 -3.322 0.584 RESID 49 (R): -2.808 0.252 -3.599 -3.968 -2.403 -0.579 RESID 50 (Y): 4.712 0.249 -3.404 -1.935 -0.994 -0.246 RESID 51 (A): 1.324 -0.065 -4.500 -2.903 -1.051 -0.593 RESID 52 (V): -5.139 -0.599 -2.201 -2.535 -3.805 -0.206 RESID 53 (I): 3.089 0.242 -3.050 -2.512 -3.185 0.379 RESID 54 (R): 3.701 0.170 -4.260 -1.482 -2.858 0.009 RESID 55 (I): 6.716 0.224 ----- -5.860 0.210 1.648 RESID 56 (P): ----- -0.189 -2.866 -2.185 -2.947 ----- RESID 57 (G): 1.438 ----- -2.799 -2.206 ----- 0.052 RESID 58 (Q): -1.649 0.071 ----- -2.732 -3.005 0.362 RESID 59 (P): ----- 0.010 -1.497 -2.818 -3.042 ----- RESID 60 (V): 3.419 -0.176 -3.865 -1.320 -2.978 0.153 RESID 61 (V): -1.047 -0.019 -3.639 -2.577 -2.940 -0.209 RESID 62 (E): -0.198 0.222 -3.285 -3.550 -2.004 -0.013 RESID 63 (V): -3.733 0.156 -5.562 -3.445 -0.110 0.048 RESID 64 (G): -4.402 ----- -2.027 -5.025 ----- -0.035 RESID 65 (T): 0.212 -0.005 -2.310 -2.088 -2.931 0.093 RESID 66 (K): 6.238 -1.136 ----- -3.012 -3.117 0.267 RESID 67 (P): ----- -0.076 -3.160 -3.372 -2.984 ----- RESID 68 (T): 1.467 -0.149 -3.267 -4.029 -1.644 0.045 RESID 69 (G): 0.436 ----- -2.409 -2.777 ----- 0.196 RESID 70 (D): 2.208 -0.481 -0.983 -1.913 -4.058 0.079 RESID 71 (V): 1.355 -0.214 -1.805 -2.878 -2.068 0.226 RESID 72 (L): -0.819 0.229 -3.029 -3.992 -0.841 -0.029 RESID 73 (Q): -0.970 0.122 -3.211 -3.233 -2.188 1.032 RESID 74 (G): 1.578 ----- -2.988 -2.692 ----- 0.347 RESID 75 (R): -0.814 0.034 -1.606 -3.672 -2.798 -0.348 RESID 76 (A): -4.312 -0.220 -1.730 -2.728 -2.901 -0.394 RESID 77 (T): -0.323 -0.385 -2.079 -2.754 -2.462 0.249 RESID 78 (G): -2.390 ----- -1.060 -2.433 ----- 0.150 RESID 79 (E): 4.986 -0.401 -2.294 -2.109 -4.211 1.851 RESID 80 (E): -4.679 -0.056 -3.808 -4.539 -5.408 -1.021 RESID 81 (G): -2.857 ----- -3.785 -2.491 ----- -0.512 RESID 82 (E): 3.397 0.580 -4.081 -4.528 -4.603 1.364 RESID 83 (T): -1.478 -0.339 -2.502 -3.468 -3.022 0.140 RESID 84 (V): -2.158 0.028 -2.351 -2.562 -3.511 -0.099 RESID 85 (L): 3.232 -0.092 -2.216 -2.272 -4.508 -0.476 RESID 86 (V): -1.837 0.142 -2.150 -3.922 -2.853 0.087 RESID 87 (E): -5.608 0.172 -2.671 -3.165 -2.554 -0.468 RESID 88 (E): -2.505 0.408 ----- -3.138 -1.721 0.019 RESID 89 (P): ----- 0.073 -4.148 -2.828 -2.598 ----- DATA CS_STAT_INFO N RMS: 2.745 ppm Count: 84 Average Difference: 0.150 +/- 2.758 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 96 Average Difference: 0.068 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 2.873 ppm Count: 84 Average Difference: 2.717 +/- 0.939 ppm DATA CS_STAT_INFO CA RMS: 2.989 ppm Count: 88 Average Difference: 2.841 +/- 0.933 ppm DATA CS_STAT_INFO CB RMS: 2.907 ppm Count: 80 Average Difference: 2.696 +/- 1.094 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 84 Average Difference: -0.021 +/- 0.477 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.963 115.963 115.976 -0.013 RESID 2 (S): HA 4.408 4.408 4.458 -0.050 RESID 2 (S): C 171.788 171.788 175.013 -3.225 RESID 2 (S): CA 55.870 55.870 58.618 -2.748 RESID 2 (S): CB 61.022 61.022 63.603 -2.582 RESID 2 (S): H 8.661 8.661 8.657 0.004 RESID 3 (E): N 122.941 122.941 122.314 0.627 RESID 3 (E): HA 4.320 4.320 4.440 -0.120 RESID 3 (E): C 173.817 173.817 175.824 -2.007 RESID 3 (E): CA 53.954 53.954 56.538 -2.584 RESID 3 (E): CB 26.837 26.837 30.541 -3.704 RESID 3 (E): H 8.706 8.706 8.118 0.588 RESID 4 (T): N 116.182 116.182 113.812 2.370 RESID 4 (T): HA 4.233 4.233 4.607 -0.374 RESID 4 (T): C 171.719 171.719 173.843 -2.124 RESID 4 (T): CA 59.414 59.414 61.215 -1.801 RESID 4 (T): CB 67.009 67.009 69.737 -2.728 RESID 4 (T): H 8.165 8.165 8.056 0.109 RESID 5 (R): N 124.184 124.184 122.243 1.941 RESID 5 (R): HA 4.360 4.360 4.805 -0.445 RESID 5 (R): C 173.520 173.520 175.742 -2.222 RESID 5 (R): CA 53.343 53.343 55.208 -1.865 RESID 5 (R): CB 28.165 28.165 30.227 -2.062 RESID 5 (R): H 8.354 8.354 8.367 -0.013 RESID 6 (T): N 116.652 116.652 114.948 1.704 RESID 6 (T): HA 4.263 4.263 4.436 -0.173 RESID 6 (T): C 171.784 171.784 173.011 -1.227 RESID 6 (T): CA 59.218 59.218 62.745 -3.527 RESID 6 (T): CB 67.213 67.213 69.238 -2.025 RESID 6 (T): H 8.224 8.224 8.333 -0.109 RESID 7 (I): N 123.882 123.882 126.952 -3.070 RESID 7 (I): HA 4.138 4.138 4.380 -0.242 RESID 7 (I): C 173.572 173.572 176.822 -3.250 RESID 7 (I): CA 58.482 58.482 61.157 -2.675 RESID 7 (I): CB 36.069 36.069 38.541 -2.472 RESID 7 (I): H 8.247 8.247 8.486 -0.239 RESID 8 (S): N 120.287 120.287 122.545 -2.258 RESID 8 (S): HA 4.445 4.445 4.606 -0.161 RESID 8 (S): C 171.926 171.926 174.535 -2.609 RESID 8 (S): CA 55.522 55.522 58.109 -2.587 RESID 8 (S): CB 61.073 61.073 62.129 -1.056 RESID 8 (S): H 8.402 8.402 8.735 -0.333 RESID 9 (S): N 118.425 118.425 117.863 0.562 RESID 9 (S): HA 4.525 4.525 4.246 0.279 RESID 9 (S): C 172.663 172.663 174.732 -2.069 RESID 9 (S): CA 55.897 55.897 60.024 -4.127 RESID 9 (S): CB 61.375 61.375 62.272 -0.897 RESID 9 (S): H 8.362 8.362 8.334 0.028 RESID 10 (T): N 115.676 115.676 111.738 3.938 RESID 10 (T): HA 4.232 4.232 4.448 -0.216 RESID 10 (T): C 173.070 173.070 175.777 -2.707 RESID 10 (T): CA 60.318 60.318 62.627 -2.309 RESID 10 (T): CB 67.205 67.205 69.389 -2.184 RESID 10 (T): H 8.274 8.274 7.890 0.384 RESID 11 (A): N 124.726 124.726 124.317 0.409 RESID 11 (A): HA 3.987 3.987 4.119 -0.132 RESID 11 (A): C 176.825 176.825 179.598 -2.773 RESID 11 (A): CA 52.541 52.541 55.088 -2.547 RESID 11 (A): CB 15.889 15.889 18.210 -2.321 RESID 11 (A): H 8.347 8.347 8.185 0.162 RESID 12 (Q): N 117.915 117.915 118.186 -0.271 RESID 12 (Q): HA 3.789 3.789 4.058 -0.269 RESID 12 (Q): C 174.697 174.697 178.192 -3.495 RESID 12 (Q): CA 55.004 55.004 58.334 -3.330 RESID 12 (Q): CB 26.225 26.225 28.580 -2.355 RESID 12 (Q): H 8.194 8.194 8.441 -0.247 RESID 13 (E): N 118.510 118.510 119.885 -1.375 RESID 13 (E): HA 4.103 4.103 4.078 0.025 RESID 13 (E): C 176.192 176.192 179.382 -3.190 RESID 13 (E): CA 56.315 56.315 59.039 -2.724 RESID 13 (E): CB 26.033 26.033 29.498 -3.465 RESID 13 (E): H 7.917 7.917 7.735 0.182 RESID 14 (R): N 118.193 118.193 119.822 -1.629 RESID 14 (R): HA 3.968 3.968 4.074 -0.106 RESID 14 (R): C 176.764 176.764 178.489 -1.725 RESID 14 (R): CA 57.283 57.283 58.995 -1.712 RESID 14 (R): CB 27.237 27.237 29.391 -2.154 RESID 14 (R): H 7.907 7.907 8.265 -0.358 RESID 15 (V): N 117.991 117.991 118.940 -0.949 RESID 15 (V): HA 3.903 3.903 3.809 0.094 RESID 15 (V): C 174.922 174.922 177.835 -2.913 RESID 15 (V): CA 62.831 62.831 65.775 -2.943 RESID 15 (V): CB 28.723 28.723 31.530 -2.807 RESID 15 (V): H 7.658 7.658 7.629 0.029 RESID 16 (D): N 124.314 124.314 120.925 3.389 RESID 16 (D): HA 4.316 4.316 4.506 -0.190 RESID 16 (D): C 176.462 176.462 177.977 -1.515 RESID 16 (D): CA 55.326 55.326 57.106 -1.780 RESID 16 (D): CB 36.669 36.669 41.083 -4.413 RESID 16 (D): H 8.291 8.291 7.844 0.447 RESID 17 (L): N 120.212 120.212 119.539 0.673 RESID 17 (L): HA 4.054 4.054 3.983 0.071 RESID 17 (L): C 177.171 177.171 178.704 -1.533 RESID 17 (L): CA 54.980 54.980 58.809 -3.829 RESID 17 (L): CB 38.845 38.845 42.031 -3.186 RESID 17 (L): H 8.172 8.172 7.643 0.529 RESID 18 (E): N 120.587 120.587 119.219 1.368 RESID 18 (E): HA 4.193 4.193 3.925 0.268 RESID 18 (E): C 175.997 175.997 178.437 -2.440 RESID 18 (E): CA 56.102 56.102 59.496 -3.394 RESID 18 (E): CB 26.072 26.072 28.879 -2.807 RESID 18 (E): H 7.876 7.876 8.081 -0.205 RESID 19 (A): N 121.800 121.800 123.147 -1.347 RESID 19 (A): HA 3.791 3.791 4.090 -0.299 RESID 19 (A): C 175.708 175.708 179.618 -3.910 RESID 19 (A): CA 52.852 52.852 54.983 -2.131 RESID 19 (A): CB 14.154 14.154 18.500 -4.346 RESID 19 (A): H 7.792 7.792 7.372 0.420 RESID 20 (V): N 118.680 118.680 119.390 -0.710 RESID 20 (V): HA 3.300 3.300 3.671 -0.371 RESID 20 (V): C 176.276 176.276 178.060 -1.784 RESID 20 (V): CA 63.807 63.807 66.508 -2.701 RESID 20 (V): CB 29.551 29.551 31.022 -1.471 RESID 20 (V): H 7.712 7.712 8.217 -0.505 RESID 21 (R): N 121.935 121.935 120.267 1.668 RESID 21 (R): HA 3.995 3.995 4.067 -0.072 RESID 21 (R): C 176.828 176.828 178.848 -2.020 RESID 21 (R): CA 56.660 56.660 58.442 -1.782 RESID 21 (R): CB 27.290 27.290 29.535 -2.245 RESID 21 (R): H 8.444 8.444 8.224 0.220 RESID 22 (L): N 119.327 119.327 119.623 -0.296 RESID 22 (L): HA 3.995 3.995 4.086 -0.091 RESID 22 (L): C 175.664 175.664 178.491 -2.827 RESID 22 (L): CA 54.868 54.868 58.195 -3.327 RESID 22 (L): CB 39.135 39.135 41.579 -2.444 RESID 22 (L): H 8.248 8.248 8.194 0.054 RESID 23 (A): N 121.202 121.202 122.075 -0.873 RESID 23 (A): HA 3.735 3.735 3.922 -0.187 RESID 23 (A): C 175.492 175.492 179.636 -4.144 RESID 23 (A): CA 53.069 53.069 55.320 -2.251 RESID 23 (A): CB 14.067 14.067 17.892 -3.825 RESID 23 (A): H 8.392 8.392 8.230 0.162 RESID 24 (S): N 112.377 112.377 114.813 -2.436 RESID 24 (S): HA 4.214 4.214 4.242 -0.028 RESID 24 (S): C 174.773 174.773 176.416 -1.643 RESID 24 (S): CA 59.258 59.258 61.579 -2.321 RESID 24 (S): CB 60.149 60.149 63.358 -3.209 RESID 24 (S): H 7.690 7.690 7.739 -0.049 RESID 25 (I): N 123.886 123.886 122.770 1.116 RESID 25 (I): HA 3.842 3.842 4.003 -0.161 RESID 25 (I): C 176.487 176.487 178.229 -1.742 RESID 25 (I): CA 61.993 61.993 62.553 -0.560 RESID 25 (I): CB 35.932 35.932 36.394 -0.462 RESID 25 (I): H 7.837 7.837 8.072 -0.235 RESID 26 (V): N 122.538 122.538 120.908 1.630 RESID 26 (V): HA 3.388 3.388 3.687 -0.299 RESID 26 (V): C 174.624 174.624 177.726 -3.102 RESID 26 (V): CA 64.915 64.915 67.396 -2.481 RESID 26 (V): CB 27.895 27.895 31.334 -3.439 RESID 26 (V): H 8.804 8.804 8.636 0.168 RESID 27 (D): N 120.433 120.433 120.306 0.127 RESID 27 (D): HA 4.164 4.164 4.308 -0.144 RESID 27 (D): C 174.966 174.966 178.438 -3.472 RESID 27 (D): CA 55.329 55.329 57.476 -2.147 RESID 27 (D): CB 37.854 37.854 40.726 -2.872 RESID 27 (D): H 8.719 8.719 8.547 0.172 RESID 28 (S): N 112.397 112.397 115.656 -3.259 RESID 28 (S): HA 4.073 4.073 4.174 -0.101 RESID 28 (S): C 174.405 174.405 176.723 -2.318 RESID 28 (S): CA 59.115 59.115 61.979 -2.864 RESID 28 (S): CB 60.125 60.125 63.095 -2.970 RESID 28 (S): H 7.599 7.599 8.229 -0.630 RESID 29 (R): N 123.945 123.945 122.348 1.597 RESID 29 (R): HA 4.027 4.027 3.952 0.075 RESID 29 (R): C 175.902 175.902 178.070 -2.168 RESID 29 (R): CA 54.274 54.274 57.872 -3.598 RESID 29 (R): CB 27.740 27.740 29.044 -1.304 RESID 29 (R): H 7.769 7.769 7.659 0.110 RESID 30 (L): N 121.580 121.580 120.477 1.103 RESID 30 (L): HA 3.749 3.749 4.038 -0.289 RESID 30 (L): C 177.474 177.474 179.657 -2.183 RESID 30 (L): CA 55.313 55.313 57.833 -2.519 RESID 30 (L): CB 39.029 39.029 41.806 -2.777 RESID 30 (L): H 8.665 8.665 8.297 0.368 RESID 31 (I): N 119.330 119.330 117.364 1.966 RESID 31 (I): HA 3.691 3.691 3.757 -0.066 RESID 31 (I): C 175.341 175.341 177.833 -2.492 RESID 31 (I): CA 61.512 61.512 64.087 -2.575 RESID 31 (I): CB 35.567 35.567 37.904 -2.337 RESID 31 (I): H 8.226 8.226 8.390 -0.164 RESID 32 (G): N 106.092 106.092 106.130 -0.038 RESID 32 (G): C 172.413 172.413 175.037 -2.624 RESID 32 (G): CA 43.497 43.497 46.746 -3.249 RESID 32 (G): H 7.767 7.767 7.749 0.018 RESID 33 (T): N 110.966 110.966 112.655 -1.689 RESID 33 (T): HA 4.455 4.455 4.348 0.107 RESID 33 (T): C 172.714 172.714 174.821 -2.107 RESID 33 (T): CA 60.032 60.032 62.634 -2.602 RESID 33 (T): CB 68.287 68.287 70.041 -1.754 RESID 33 (T): H 8.102 8.102 7.827 0.275 RESID 34 (G): N 110.320 110.320 109.748 0.572 RESID 34 (G): C 170.505 170.505 173.864 -3.359 RESID 34 (G): CA 42.583 42.583 45.100 -2.517 RESID 34 (G): H 8.072 8.072 8.021 0.051 RESID 35 (S): N 112.944 112.944 115.484 -2.540 RESID 35 (S): HA 4.385 4.385 4.913 -0.528 RESID 35 (S): C 169.537 169.537 172.540 -3.003 RESID 35 (S): CA 54.794 54.794 57.812 -3.018 RESID 35 (S): CB 62.029 62.029 66.258 -4.229 RESID 35 (S): H 7.719 7.719 7.667 0.052 RESID 36 (V): N 118.566 118.566 123.289 -4.723 RESID 36 (V): HA 4.033 4.033 4.238 -0.205 RESID 36 (V): C 169.876 169.876 173.846 -3.970 RESID 36 (V): CA 58.565 58.565 59.855 -1.290 RESID 36 (V): CB 30.952 30.952 33.735 -2.783 RESID 36 (V): H 8.490 8.490 8.242 0.248 RESID 37 (D): N 121.640 121.640 127.509 -5.869 RESID 37 (D): HA 4.802 4.802 4.839 -0.037 RESID 37 (D): C 172.806 172.806 175.451 -2.645 RESID 37 (D): CA 49.043 49.043 52.859 -3.816 RESID 37 (D): CB 40.206 40.206 43.355 -3.149 RESID 37 (D): H 7.195 7.195 8.118 -0.923 RESID 38 (E): N 120.018 120.018 120.958 -0.940 RESID 38 (E): HA 3.657 3.657 3.970 -0.313 RESID 38 (E): C 174.753 174.753 178.250 -3.497 RESID 38 (E): CA 57.492 57.492 60.052 -2.560 RESID 38 (E): CB 26.079 26.079 29.988 -3.909 RESID 38 (E): H 8.908 8.908 8.716 0.192 RESID 39 (D): N 118.668 118.668 117.595 1.073 RESID 39 (D): HA 4.246 4.246 4.473 -0.227 RESID 39 (D): C 175.393 175.393 177.779 -2.386 RESID 39 (D): CA 54.864 54.864 56.362 -1.498 RESID 39 (D): CB 36.970 36.970 40.517 -3.547 RESID 39 (D): H 8.242 8.242 8.644 -0.402 RESID 40 (F): N 119.851 119.851 119.233 0.618 RESID 40 (F): HA 4.204 4.204 4.423 -0.219 RESID 40 (F): C 174.929 174.929 176.111 -1.182 RESID 40 (F): CA 58.171 58.171 60.572 -2.401 RESID 40 (F): CB 36.833 36.833 39.911 -3.078 RESID 40 (F): H 8.037 8.037 7.757 0.280 RESID 41 (L): N 117.882 117.882 117.752 0.130 RESID 41 (L): HA 3.522 3.522 4.140 -0.618 RESID 41 (L): C 175.938 175.938 178.850 -2.912 RESID 41 (L): CA 54.860 54.860 56.498 -1.639 RESID 41 (L): CB 39.231 39.231 42.401 -3.170 RESID 41 (L): H 7.816 7.816 7.808 0.008 RESID 42 (R): N 118.360 118.360 119.188 -0.828 RESID 42 (R): HA 3.740 3.740 3.990 -0.250 RESID 42 (R): C 175.435 175.435 176.964 -1.529 RESID 42 (R): CA 56.971 56.971 58.950 -1.979 RESID 42 (R): CB 27.264 27.264 29.941 -2.676 RESID 42 (R): H 8.540 8.540 8.173 0.367 RESID 43 (E): N 114.947 114.947 116.006 -1.059 RESID 43 (E): HA 4.050 4.050 4.266 -0.216 RESID 43 (E): C 174.518 174.518 177.038 -2.520 RESID 43 (E): CA 54.571 54.571 56.617 -2.046 RESID 43 (E): CB 26.041 26.041 28.966 -2.925 RESID 43 (E): H 7.223 7.223 8.165 -0.942 RESID 44 (Q): N 114.109 114.109 116.772 -2.663 RESID 44 (Q): HA 4.106 4.106 4.422 -0.316 RESID 44 (Q): C 173.777 173.777 177.530 -3.753 RESID 44 (Q): CA 52.181 52.181 55.445 -3.264 RESID 44 (Q): CB 25.870 25.870 30.283 -4.413 RESID 44 (Q): H 7.372 7.372 8.085 -0.713 RESID 45 (I): N 117.470 117.470 118.936 -1.466 RESID 45 (I): HA 3.948 3.948 3.572 0.376 RESID 45 (I): C 172.305 172.305 176.623 -4.318 RESID 45 (I): CA 58.505 58.505 65.320 -6.815 RESID 45 (I): CB 35.700 35.700 37.590 -1.890 RESID 45 (I): H 7.235 7.235 7.319 -0.084 RESID 46 (R): N 122.996 122.996 114.463 8.533 RESID 46 (R): HA 4.190 4.190 4.002 0.188 RESID 46 (R): C 172.992 172.992 175.067 -2.075 RESID 46 (R): CA 53.761 53.761 58.104 -4.343 RESID 46 (R): CB 27.952 27.952 28.806 -0.854 RESID 46 (R): H 8.336 8.336 8.331 0.005 RESID 47 (D): N 118.676 118.676 117.232 1.444 RESID 47 (D): HA 4.448 4.448 4.641 -0.193 RESID 47 (D): C 172.520 172.520 174.496 -1.976 RESID 47 (D): CA 51.890 51.890 54.405 -2.515 RESID 47 (D): CB 37.657 37.657 42.501 -4.844 RESID 47 (D): H 8.313 8.313 7.765 0.548 RESID 48 (A): N 120.922 120.922 123.726 -2.804 RESID 48 (A): HA 4.369 4.369 4.176 0.193 RESID 48 (A): C 174.295 174.295 177.564 -3.269 RESID 48 (A): CA 49.637 49.637 53.140 -3.503 RESID 48 (A): CB 16.214 16.214 19.104 -2.890 RESID 48 (A): H 7.824 7.824 7.724 0.100 RESID 49 (R): N 118.644 118.644 124.104 -5.460 RESID 49 (R): HA 4.342 4.342 3.948 0.394 RESID 49 (R): C 172.504 172.504 176.135 -3.631 RESID 49 (R): CA 53.909 53.909 58.312 -4.403 RESID 49 (R): CB 28.343 28.343 30.809 -2.466 RESID 49 (R): H 7.911 7.911 8.384 -0.473 RESID 50 (Y): N 119.470 119.470 115.189 4.281 RESID 50 (Y): HA 5.291 5.291 5.060 0.231 RESID 50 (Y): C 170.470 170.470 174.272 -3.802 RESID 50 (Y): CA 53.268 53.268 54.775 -1.507 RESID 50 (Y): CB 39.513 39.513 39.595 -0.082 RESID 50 (Y): H 7.639 7.639 8.101 -0.462 RESID 51 (A): N 127.418 127.418 126.676 0.742 RESID 51 (A): HA 5.221 5.221 4.779 0.442 RESID 51 (A): C 171.328 171.328 175.672 -4.344 RESID 51 (A): CA 47.433 47.433 50.947 -3.514 RESID 51 (A): CB 20.312 20.312 20.853 -0.541 RESID 51 (A): H 8.222 8.222 8.809 -0.587 RESID 52 (V): N 117.832 117.832 121.203 -3.371 RESID 52 (V): HA 4.667 4.667 4.999 -0.332 RESID 52 (V): C 172.436 172.436 174.236 -1.800 RESID 52 (V): CA 57.757 57.757 61.166 -3.409 RESID 52 (V): CB 32.103 32.103 35.941 -3.838 RESID 52 (V): H 8.753 8.753 8.800 -0.047 RESID 53 (I): N 128.027 128.027 126.529 1.498 RESID 53 (I): HA 4.842 4.842 4.631 0.211 RESID 53 (I): C 172.110 172.110 174.321 -2.211 RESID 53 (I): CA 56.753 56.753 59.472 -2.719 RESID 53 (I): CB 37.159 37.159 41.132 -3.973 RESID 53 (I): H 9.261 9.261 9.049 0.212 RESID 54 (R): N 127.885 127.885 127.378 0.507 RESID 54 (R): HA 4.753 4.753 4.600 0.153 RESID 54 (R): C 172.285 172.285 174.001 -1.716 RESID 54 (R): CA 52.260 52.260 54.271 -2.011 RESID 54 (R): CB 27.892 27.892 31.282 -3.390 RESID 54 (R): H 8.686 8.686 8.617 0.069 RESID 55 (I): N 129.907 129.907 124.303 5.604 RESID 55 (I): HA 4.153 4.153 4.294 -0.141 RESID 55 (I): CA 55.595 55.595 58.512 -2.917 RESID 55 (I): CB 37.613 37.613 38.719 -1.107 RESID 55 (I): H 9.292 9.292 8.263 1.029 RESID 56 (P): HA 4.192 4.192 4.295 -0.103 RESID 56 (P): C 174.787 174.787 177.707 -2.920 RESID 56 (P): CA 61.734 61.734 64.189 -2.455 RESID 56 (P): CB 28.913 28.913 31.826 -2.913 RESID 57 (G): N 111.828 111.828 111.696 0.132 RESID 57 (G): C 171.039 171.039 173.544 -2.505 RESID 57 (G): CA 42.817 42.817 44.921 -2.104 RESID 57 (G): H 8.708 8.708 8.876 -0.168 RESID 58 (Q): N 118.457 118.457 119.809 -1.352 RESID 58 (Q): HA 4.900 4.900 4.809 0.091 RESID 58 (Q): CA 50.272 50.272 53.144 -2.872 RESID 58 (Q): CB 27.154 27.154 29.483 -2.329 RESID 58 (Q): H 7.909 7.909 7.597 0.312 RESID 59 (P): HA 4.436 4.436 4.404 0.032 RESID 59 (P): C 174.607 174.607 176.375 -1.768 RESID 59 (P): CA 60.055 60.055 62.896 -2.841 RESID 59 (P): CB 29.177 29.177 31.989 -2.812 RESID 60 (V): N 122.695 122.695 124.237 -1.542 RESID 60 (V): HA 3.955 3.955 4.098 -0.143 RESID 60 (V): C 172.403 172.403 175.681 -3.278 RESID 60 (V): CA 60.895 60.895 62.866 -1.971 RESID 60 (V): CB 29.642 29.642 32.112 -2.470 RESID 60 (V): H 8.364 8.364 8.354 0.010 RESID 61 (V): N 126.097 126.097 128.261 -2.164 RESID 61 (V): HA 4.300 4.300 4.498 -0.198 RESID 61 (V): C 170.891 170.891 174.040 -3.149 RESID 61 (V): CA 58.814 58.814 60.171 -1.357 RESID 61 (V): CB 31.198 31.198 34.873 -3.675 RESID 61 (V): H 8.023 8.023 8.518 -0.495 RESID 62 (E): N 126.097 126.097 127.714 -1.617 RESID 62 (E): HA 5.159 5.159 4.942 0.217 RESID 62 (E): C 172.252 172.252 175.289 -3.037 RESID 62 (E): CA 51.540 51.540 55.065 -3.525 RESID 62 (E): CB 30.300 30.300 32.007 -1.707 RESID 62 (E): H 8.591 8.591 8.545 0.046 RESID 63 (V): N 120.374 120.374 123.342 -2.968 RESID 63 (V): HA 4.393 4.393 4.176 0.217 RESID 63 (V): C 171.040 171.040 177.062 -6.022 RESID 63 (V): CA 57.833 57.833 62.292 -4.459 RESID 63 (V): CB 32.577 32.577 32.314 0.263 RESID 63 (V): H 8.732 8.732 8.841 -0.109 RESID 64 (G): N 109.935 109.935 114.841 -4.906 RESID 64 (G): C 171.656 171.656 174.117 -2.461 RESID 64 (G): CA 41.177 41.177 46.295 -5.118 RESID 64 (G): H 8.259 8.259 8.577 -0.318 RESID 65 (T): N 115.478 115.478 115.726 -0.248 RESID 65 (T): HA 4.342 4.342 4.335 0.007 RESID 65 (T): C 170.663 170.663 172.545 -1.882 RESID 65 (T): CA 58.357 58.357 60.793 -2.436 RESID 65 (T): CB 67.923 67.923 71.541 -3.618 RESID 65 (T): H 8.123 8.123 7.479 0.644 RESID 66 (K): N 130.775 130.775 122.939 7.836 RESID 66 (K): HA 2.930 2.930 4.242 -1.312 RESID 66 (K): CA 52.190 52.190 53.923 -1.733 RESID 66 (K): CB 29.690 29.690 32.301 -2.611 RESID 66 (K): H 8.472 8.472 8.157 0.315 RESID 67 (P): HA 4.411 4.411 4.550 -0.139 RESID 67 (P): C 173.211 173.211 176.915 -3.704 RESID 67 (P): CA 59.566 59.566 62.352 -2.787 RESID 67 (P): CB 29.403 29.403 32.765 -3.362 RESID 68 (T): N 111.983 111.983 114.223 -2.240 RESID 68 (T): HA 4.277 4.277 4.250 0.027 RESID 68 (T): C 171.720 171.720 175.538 -3.818 RESID 68 (T): CA 58.193 58.193 63.189 -4.996 RESID 68 (T): CB 67.723 67.723 69.229 -1.506 RESID 68 (T): H 8.091 8.091 8.307 -0.216 RESID 69 (G): N 109.918 109.918 108.977 0.941 RESID 69 (G): C 170.783 170.783 174.374 -3.591 RESID 69 (G): CA 42.056 42.056 44.710 -2.654 RESID 69 (G): H 8.119 8.119 8.009 0.110 RESID 70 (D): N 123.294 123.294 125.273 -1.979 RESID 70 (D): HA 4.549 4.549 4.828 -0.279 RESID 70 (D): C 173.651 173.651 175.193 -1.542 RESID 70 (D): CA 51.861 51.861 54.752 -2.891 RESID 70 (D): CB 37.733 37.733 38.999 -1.266 RESID 70 (D): H 8.444 8.444 8.784 -0.340 RESID 71 (V): N 117.772 117.772 113.640 4.132 RESID 71 (V): HA 4.707 4.707 5.055 -0.348 RESID 71 (V): C 172.992 172.992 174.545 -1.553 RESID 71 (V): CA 57.376 57.376 58.865 -1.489 RESID 71 (V): CB 33.022 33.022 35.551 -2.529 RESID 71 (V): H 8.173 8.173 7.826 0.347 RESID 72 (L): N 123.435 123.435 123.060 0.375 RESID 72 (L): HA 4.636 4.636 4.717 -0.081 RESID 72 (L): C 173.189 173.189 176.093 -2.904 RESID 72 (L): CA 51.207 51.207 54.000 -2.793 RESID 72 (L): CB 41.638 41.638 42.391 -0.753 RESID 72 (L): H 8.859 8.859 8.962 -0.103 RESID 73 (Q): N 119.520 119.520 123.701 -4.181 RESID 73 (Q): HA 5.345 5.345 4.995 0.350 RESID 73 (Q): C 172.249 172.249 176.207 -3.958 RESID 73 (Q): CA 51.333 51.333 54.785 -3.453 RESID 73 (Q): CB 29.770 29.770 29.511 0.259 RESID 73 (Q): H 9.196 9.196 8.376 0.820 RESID 74 (G): N 113.513 113.513 112.601 0.912 RESID 74 (G): C 169.072 169.072 172.230 -3.158 RESID 74 (G): CA 41.297 41.297 44.416 -3.119 RESID 74 (G): H 9.373 9.373 9.005 0.368 RESID 75 (R): N 122.479 122.479 121.954 0.525 RESID 75 (R): HA 5.502 5.502 5.353 0.149 RESID 75 (R): C 172.348 172.348 173.882 -1.534 RESID 75 (R): CA 51.758 51.758 55.456 -3.698 RESID 75 (R): CB 31.818 31.818 34.718 -2.900 RESID 75 (R): H 8.615 8.615 8.557 0.058 RESID 76 (A): N 122.346 122.346 123.503 -1.157 RESID 76 (A): HA 4.536 4.536 4.711 -0.175 RESID 76 (A): C 172.704 172.704 174.541 -1.837 RESID 76 (A): CA 49.027 49.027 51.961 -2.934 RESID 76 (A): CB 20.025 20.025 22.423 -2.398 RESID 76 (A): H 8.590 8.590 8.612 -0.022 RESID 77 (T): N 116.961 116.961 115.595 1.366 RESID 77 (T): HA 4.988 4.988 5.065 -0.077 RESID 77 (T): C 172.800 172.800 174.976 -2.176 RESID 77 (T): CA 58.344 58.344 61.242 -2.898 RESID 77 (T): CB 67.712 67.712 70.905 -3.193 RESID 77 (T): H 8.491 8.491 8.289 0.202 RESID 78 (G): N 111.103 111.103 111.442 -0.339 RESID 78 (G): C 172.567 172.567 173.603 -1.036 RESID 78 (G): CA 41.309 41.309 43.561 -2.252 RESID 78 (G): H 8.649 8.649 8.409 0.240 RESID 79 (E): N 123.423 123.423 118.396 5.027 RESID 79 (E): HA 3.996 3.996 4.315 -0.319 RESID 79 (E): C 175.466 175.466 177.520 -2.054 RESID 79 (E): CA 55.459 55.459 57.825 -2.366 RESID 79 (E): CB 26.067 26.067 29.968 -3.901 RESID 79 (E): H 10.375 10.375 8.661 1.714 RESID 80 (E): N 113.846 113.846 117.816 -3.970 RESID 80 (E): HA 4.358 4.358 4.427 -0.069 RESID 80 (E): C 173.293 173.293 176.794 -3.501 RESID 80 (E): CA 51.776 51.776 55.941 -4.165 RESID 80 (E): CB 24.731 24.731 29.471 -4.740 RESID 80 (E): H 7.679 7.679 8.660 -0.981 RESID 81 (G): N 105.493 105.493 109.006 -3.513 RESID 81 (G): C 170.427 170.427 173.788 -3.361 RESID 81 (G): CA 42.612 42.612 45.205 -2.593 RESID 81 (G): H 7.476 7.476 7.628 -0.152 RESID 82 (E): N 122.160 122.160 119.009 3.151 RESID 82 (E): HA 4.954 4.954 4.351 0.603 RESID 82 (E): C 171.004 171.004 175.046 -4.042 RESID 82 (E): CA 51.321 51.321 55.705 -4.384 RESID 82 (E): CB 26.066 26.066 30.740 -4.674 RESID 82 (E): H 9.585 9.585 8.152 1.433 RESID 83 (T): N 114.756 114.756 114.604 0.152 RESID 83 (T): HA 4.990 4.990 5.049 -0.059 RESID 83 (T): C 170.909 170.909 173.400 -2.491 RESID 83 (T): CA 57.957 57.957 62.097 -4.140 RESID 83 (T): CB 68.271 68.271 71.924 -3.653 RESID 83 (T): H 8.490 8.490 7.877 0.613 RESID 84 (V): N 122.639 122.639 124.665 -2.026 RESID 84 (V): HA 4.655 4.655 4.989 -0.334 RESID 84 (V): C 170.962 170.962 173.578 -2.616 RESID 84 (V): CA 58.297 58.297 61.117 -2.820 RESID 84 (V): CB 32.224 32.224 35.699 -3.475 RESID 84 (V): H 9.001 9.001 8.934 0.067 RESID 85 (L): N 129.903 129.903 125.960 3.943 RESID 85 (L): HA 5.392 5.392 5.375 0.017 RESID 85 (L): C 172.346 172.346 174.534 -2.188 RESID 85 (L): CA 50.797 50.797 53.334 -2.537 RESID 85 (L): CB 42.515 42.515 47.058 -4.543 RESID 85 (L): H 8.610 8.610 8.889 -0.279 RESID 86 (V): N 122.778 122.778 122.725 0.053 RESID 86 (V): HA 5.041 5.041 4.866 0.175 RESID 86 (V): C 172.570 172.570 174.443 -1.873 RESID 86 (V): CA 57.200 57.200 61.004 -3.804 RESID 86 (V): CB 32.275 32.275 35.323 -3.048 RESID 86 (V): H 9.228 9.228 8.952 0.276 RESID 87 (E): N 120.437 120.437 126.006 -5.569 RESID 87 (E): HA 5.731 5.731 5.498 0.233 RESID 87 (E): C 172.267 172.267 174.874 -2.607 RESID 87 (E): CA 51.349 51.349 54.409 -3.060 RESID 87 (E): CB 31.124 31.124 34.053 -2.929 RESID 87 (E): H 8.851 8.851 9.124 -0.273 RESID 88 (E): N 118.525 118.525 120.043 -1.518 RESID 88 (E): HA 5.001 5.001 4.613 0.388 RESID 88 (E): CA 49.917 49.917 52.934 -3.017 RESID 88 (E): CB 29.947 29.947 31.113 -1.166 RESID 88 (E): H 8.380 8.380 8.133 0.247 RESID 89 (P): HA 4.529 4.529 4.487 0.042 RESID 89 (P): C 172.774 172.774 176.753 -3.979 RESID 89 (P): CA 60.381 60.381 62.937 -2.556 RESID 89 (P): CB 29.334 29.334 32.210 -2.876 N HA C CA CB H RESID 3 (E): 0.627 -0.120 -2.007 -2.584 -3.704 0.588 RESID 4 (T): 2.370 -0.374 -2.124 -1.801 -2.728 0.109 RESID 5 (R): 1.941 -0.445 -2.222 -1.865 -2.062 -0.013 RESID 6 (T): 1.704 -0.173 -1.227 -3.527 -2.025 -0.109 RESID 7 (I): -3.070 -0.242 -3.250 -2.675 -2.472 -0.239 RESID 8 (S): -2.258 -0.161 -2.609 -2.587 -1.056 -0.333 RESID 9 (S): 0.562 0.279 -2.069 -4.127 -0.897 0.028 RESID 10 (T): 3.938 -0.216 -2.707 -2.309 -2.184 0.384 RESID 11 (A): 0.409 -0.132 -2.773 -2.547 -2.321 0.162 RESID 12 (Q): -0.271 -0.269 -3.495 -3.330 -2.355 -0.247 RESID 13 (E): -1.375 0.025 -3.190 -2.724 -3.465 0.182 RESID 14 (R): -1.629 -0.106 -1.725 -1.712 -2.154 -0.358 RESID 15 (V): -0.949 0.094 -2.913 -2.943 -2.807 0.029 RESID 16 (D): 3.389 -0.190 -1.515 -1.780 -4.413 0.447 RESID 17 (L): 0.673 0.071 -1.533 -3.829 -3.186 0.529 RESID 18 (E): 1.368 0.268 -2.440 -3.394 -2.807 -0.205 RESID 19 (A): -1.347 -0.299 -3.910 -2.131 -4.346 0.420 RESID 20 (V): -0.710 -0.371 -1.784 -2.701 -1.471 -0.505 RESID 21 (R): 1.668 -0.072 -2.020 -1.782 -2.245 0.220 RESID 22 (L): -0.296 -0.091 -2.827 -3.327 -2.444 0.054 RESID 23 (A): -0.873 -0.187 -4.144 -2.251 -3.825 0.162 RESID 24 (S): -2.436 -0.028 -1.643 -2.321 -3.209 -0.049 RESID 25 (I): 1.116 -0.161 -1.742 -0.560 -0.462 -0.235 RESID 26 (V): 1.630 -0.299 -3.102 -2.481 -3.439 0.168 RESID 27 (D): 0.127 -0.144 -3.472 -2.147 -2.872 0.172 RESID 28 (S): -3.259 -0.101 -2.318 -2.864 -2.970 -0.630 RESID 29 (R): 1.597 0.075 -2.168 -3.598 -1.304 0.110 RESID 30 (L): 1.103 -0.289 -2.183 -2.519 -2.777 0.368 RESID 31 (I): 1.966 -0.066 -2.492 -2.575 -2.337 -0.164 RESID 32 (G): -0.038 ----- -2.624 -3.249 ----- 0.018 RESID 33 (T): -1.689 0.107 -2.107 -2.602 -1.754 0.275 RESID 34 (G): 0.572 ----- -3.359 -2.517 ----- 0.051 RESID 35 (S): -2.540 -0.528 -3.003 -3.018 -4.229 0.052 RESID 36 (V): -4.723 -0.205 -3.970 -1.290 -2.783 0.248 RESID 37 (D): -5.869 -0.037 -2.645 -3.816 -3.149 -0.923 RESID 38 (E): -0.940 -0.313 -3.497 -2.560 -3.909 0.192 RESID 39 (D): 1.073 -0.227 -2.386 -1.498 -3.547 -0.402 RESID 40 (F): 0.618 -0.219 -1.182 -2.401 -3.078 0.280 RESID 41 (L): 0.130 -0.618 -2.912 -1.639 -3.170 0.008 RESID 42 (R): -0.828 -0.250 -1.529 -1.979 -2.676 0.367 RESID 43 (E): -1.059 -0.216 -2.520 -2.046 -2.925 -0.942 RESID 44 (Q): -2.663 -0.316 -3.753 -3.264 -4.413 -0.713 RESID 45 (I): -1.466 0.376 -4.318 -6.815 -1.890 -0.084 RESID 46 (R): 8.533 0.188 -2.075 -4.343 -0.854 0.005 RESID 47 (D): 1.444 -0.193 -1.976 -2.515 -4.844 0.548 RESID 48 (A): -2.804 0.193 -3.269 -3.503 -2.890 0.100 RESID 49 (R): -5.460 0.394 -3.631 -4.403 -2.466 -0.473 RESID 50 (Y): 4.281 0.231 -3.802 -1.507 -0.082 -0.462 RESID 51 (A): 0.742 0.442 -4.344 -3.514 -0.541 -0.587 RESID 52 (V): -3.371 -0.332 -1.800 -3.409 -3.838 -0.047 RESID 53 (I): 1.498 0.211 -2.211 -2.719 -3.973 0.212 RESID 54 (R): 0.507 0.153 -1.716 -2.011 -3.390 0.069 RESID 55 (I): 5.604 -0.141 ----- -2.917 -1.107 1.029 RESID 56 (P): ----- -0.103 -2.920 -2.455 -2.913 ----- RESID 57 (G): 0.132 ----- -2.505 -2.104 ----- -0.168 RESID 58 (Q): -1.352 0.091 ----- -2.872 -2.329 0.312 RESID 59 (P): ----- 0.032 -1.768 -2.841 -2.812 ----- RESID 60 (V): -1.542 -0.143 -3.278 -1.971 -2.470 0.010 RESID 61 (V): -2.164 -0.198 -3.149 -1.357 -3.675 -0.495 RESID 62 (E): -1.617 0.217 -3.037 -3.525 -1.707 0.046 RESID 63 (V): -2.968 0.217 -6.022 -4.459 0.263 -0.109 RESID 64 (G): -4.906 ----- -2.461 -5.118 ----- -0.318 RESID 65 (T): -0.248 0.007 -1.882 -2.436 -3.618 0.644 RESID 66 (K): 7.836 -1.312 ----- -1.733 -2.611 0.315 RESID 67 (P): ----- -0.139 -3.704 -2.787 -3.362 ----- RESID 68 (T): -2.240 0.027 -3.818 -4.996 -1.506 -0.216 RESID 69 (G): 0.941 ----- -3.591 -2.654 ----- 0.110 RESID 70 (D): -1.979 -0.279 -1.542 -2.891 -1.266 -0.340 RESID 71 (V): 4.132 -0.348 -1.553 -1.489 -2.529 0.347 RESID 72 (L): 0.375 -0.081 -2.904 -2.793 -0.753 -0.103 RESID 73 (Q): -4.181 0.350 -3.958 -3.453 0.259 0.820 RESID 74 (G): 0.912 ----- -3.158 -3.119 ----- 0.368 RESID 75 (R): 0.525 0.149 -1.534 -3.698 -2.900 0.058 RESID 76 (A): -1.157 -0.175 -1.837 -2.934 -2.398 -0.022 RESID 77 (T): 1.366 -0.077 -2.176 -2.898 -3.193 0.202 RESID 78 (G): -0.339 ----- -1.036 -2.252 ----- 0.240 RESID 79 (E): 5.027 -0.319 -2.054 -2.366 -3.901 1.714 RESID 80 (E): -3.970 -0.069 -3.501 -4.165 -4.740 -0.981 RESID 81 (G): -3.513 ----- -3.361 -2.593 ----- -0.152 RESID 82 (E): 3.151 0.603 -4.042 -4.384 -4.674 1.433 RESID 83 (T): 0.152 -0.059 -2.491 -4.140 -3.653 0.613 RESID 84 (V): -2.026 -0.334 -2.616 -2.820 -3.475 0.067 RESID 85 (L): 3.943 0.017 -2.188 -2.537 -4.543 -0.279 RESID 86 (V): 0.053 0.175 -1.873 -3.804 -3.048 0.276 RESID 87 (E): -5.569 0.233 -2.607 -3.060 -2.929 -0.273 RESID 88 (E): -1.518 0.388 ----- -3.017 -1.166 0.247 RESID 89 (P): ----- 0.042 -3.979 -2.556 -2.876 ----- DATA CS_STAT_INFO N RMS: 2.726 ppm Count: 84 Average Difference: 0.161 +/- 2.738 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 96 Average Difference: 0.059 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 2.837 ppm Count: 84 Average Difference: 2.691 +/- 0.905 ppm DATA CS_STAT_INFO CA RMS: 2.991 ppm Count: 88 Average Difference: 2.836 +/- 0.956 ppm DATA CS_STAT_INFO CB RMS: 2.902 ppm Count: 80 Average Difference: 2.662 +/- 1.164 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 84 Average Difference: -0.050 +/- 0.443 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.963 115.963 116.305 -0.342 RESID 2 (S): HA 4.408 4.408 4.717 -0.309 RESID 2 (S): C 171.788 171.788 173.853 -2.065 RESID 2 (S): CA 55.870 55.870 57.597 -1.727 RESID 2 (S): CB 61.022 61.022 64.892 -3.870 RESID 2 (S): H 8.661 8.661 8.211 0.450 RESID 3 (E): N 122.941 122.941 122.045 0.896 RESID 3 (E): HA 4.320 4.320 4.481 -0.161 RESID 3 (E): C 173.817 173.817 175.454 -1.637 RESID 3 (E): CA 53.954 53.954 57.199 -3.245 RESID 3 (E): CB 26.837 26.837 30.390 -3.554 RESID 3 (E): H 8.706 8.706 8.904 -0.198 RESID 4 (T): N 116.182 116.182 114.507 1.675 RESID 4 (T): HA 4.233 4.233 4.546 -0.313 RESID 4 (T): C 171.719 171.719 173.017 -1.298 RESID 4 (T): CA 59.414 59.414 61.483 -2.069 RESID 4 (T): CB 67.009 67.009 70.417 -3.408 RESID 4 (T): H 8.165 8.165 7.961 0.204 RESID 5 (R): N 124.184 124.184 122.815 1.369 RESID 5 (R): HA 4.360 4.360 4.657 -0.297 RESID 5 (R): C 173.520 173.520 175.632 -2.112 RESID 5 (R): CA 53.343 53.343 55.569 -2.226 RESID 5 (R): CB 28.165 28.165 30.942 -2.777 RESID 5 (R): H 8.354 8.354 8.406 -0.052 RESID 6 (T): N 116.652 116.652 120.006 -3.354 RESID 6 (T): HA 4.263 4.263 4.474 -0.211 RESID 6 (T): C 171.784 171.784 173.848 -2.064 RESID 6 (T): CA 59.218 59.218 62.782 -3.563 RESID 6 (T): CB 67.213 67.213 69.528 -2.315 RESID 6 (T): H 8.224 8.224 8.498 -0.274 RESID 7 (I): N 123.882 123.882 121.049 2.833 RESID 7 (I): HA 4.138 4.138 4.403 -0.265 RESID 7 (I): C 173.572 173.572 175.080 -1.508 RESID 7 (I): CA 58.482 58.482 60.603 -2.122 RESID 7 (I): CB 36.069 36.069 41.106 -5.037 RESID 7 (I): H 8.247 8.247 8.092 0.155 RESID 8 (S): N 120.287 120.287 119.205 1.082 RESID 8 (S): HA 4.445 4.445 4.643 -0.198 RESID 8 (S): C 171.926 171.926 174.740 -2.814 RESID 8 (S): CA 55.522 55.522 57.535 -2.013 RESID 8 (S): CB 61.073 61.073 63.743 -2.671 RESID 8 (S): H 8.402 8.402 8.519 -0.117 RESID 9 (S): N 118.425 118.425 124.669 -6.244 RESID 9 (S): HA 4.525 4.525 4.323 0.202 RESID 9 (S): C 172.663 172.663 174.142 -1.479 RESID 9 (S): CA 55.897 55.897 59.628 -3.731 RESID 9 (S): CB 61.375 61.375 61.706 -0.331 RESID 9 (S): H 8.362 8.362 9.073 -0.711 RESID 10 (T): N 115.676 115.676 112.747 2.929 RESID 10 (T): HA 4.232 4.232 4.449 -0.217 RESID 10 (T): C 173.070 173.070 175.637 -2.567 RESID 10 (T): CA 60.318 60.318 62.680 -2.362 RESID 10 (T): CB 67.205 67.205 69.283 -2.078 RESID 10 (T): H 8.274 8.274 8.213 0.061 RESID 11 (A): N 124.726 124.726 125.362 -0.636 RESID 11 (A): HA 3.987 3.987 4.077 -0.090 RESID 11 (A): C 176.825 176.825 179.358 -2.533 RESID 11 (A): CA 52.541 52.541 54.941 -2.400 RESID 11 (A): CB 15.889 15.889 18.119 -2.230 RESID 11 (A): H 8.347 8.347 8.311 0.036 RESID 12 (Q): N 117.915 117.915 117.871 0.044 RESID 12 (Q): HA 3.789 3.789 4.095 -0.306 RESID 12 (Q): C 174.697 174.697 177.963 -3.266 RESID 12 (Q): CA 55.004 55.004 58.080 -3.076 RESID 12 (Q): CB 26.225 26.225 28.587 -2.362 RESID 12 (Q): H 8.194 8.194 8.274 -0.080 RESID 13 (E): N 118.510 118.510 119.792 -1.282 RESID 13 (E): HA 4.103 4.103 4.099 0.004 RESID 13 (E): C 176.192 176.192 179.199 -3.007 RESID 13 (E): CA 56.315 56.315 58.941 -2.626 RESID 13 (E): CB 26.033 26.033 29.582 -3.550 RESID 13 (E): H 7.917 7.917 8.127 -0.210 RESID 14 (R): N 118.193 118.193 119.363 -1.170 RESID 14 (R): HA 3.968 3.968 4.052 -0.084 RESID 14 (R): C 176.764 176.764 178.501 -1.737 RESID 14 (R): CA 57.283 57.283 59.042 -1.759 RESID 14 (R): CB 27.237 27.237 29.741 -2.504 RESID 14 (R): H 7.907 7.907 8.010 -0.103 RESID 15 (V): N 117.991 117.991 114.329 3.662 RESID 15 (V): HA 3.903 3.903 3.896 0.007 RESID 15 (V): C 174.922 174.922 177.155 -2.233 RESID 15 (V): CA 62.831 62.831 64.812 -1.981 RESID 15 (V): CB 28.723 28.723 31.287 -2.564 RESID 15 (V): H 7.658 7.658 7.435 0.223 RESID 16 (D): N 124.314 124.314 120.340 3.974 RESID 16 (D): HA 4.316 4.316 4.402 -0.086 RESID 16 (D): C 176.462 176.462 177.957 -1.495 RESID 16 (D): CA 55.326 55.326 57.535 -2.209 RESID 16 (D): CB 36.669 36.669 41.298 -4.629 RESID 16 (D): H 8.291 8.291 7.992 0.299 RESID 17 (L): N 120.212 120.212 119.438 0.774 RESID 17 (L): HA 4.054 4.054 4.140 -0.086 RESID 17 (L): C 177.171 177.171 179.107 -1.936 RESID 17 (L): CA 54.980 54.980 57.644 -2.664 RESID 17 (L): CB 38.845 38.845 41.244 -2.399 RESID 17 (L): H 8.172 8.172 7.647 0.525 RESID 18 (E): N 120.587 120.587 118.998 1.589 RESID 18 (E): HA 4.193 4.193 3.929 0.264 RESID 18 (E): C 175.997 175.997 178.554 -2.557 RESID 18 (E): CA 56.102 56.102 59.509 -3.407 RESID 18 (E): CB 26.072 26.072 28.822 -2.750 RESID 18 (E): H 7.876 7.876 7.799 0.077 RESID 19 (A): N 121.800 121.800 122.695 -0.895 RESID 19 (A): HA 3.791 3.791 4.130 -0.339 RESID 19 (A): C 175.708 175.708 179.783 -4.075 RESID 19 (A): CA 52.852 52.852 54.911 -2.059 RESID 19 (A): CB 14.154 14.154 18.344 -4.190 RESID 19 (A): H 7.792 7.792 7.585 0.207 RESID 20 (V): N 118.680 118.680 118.935 -0.255 RESID 20 (V): HA 3.300 3.300 3.582 -0.282 RESID 20 (V): C 176.276 176.276 178.448 -2.172 RESID 20 (V): CA 63.807 63.807 66.520 -2.713 RESID 20 (V): CB 29.551 29.551 31.431 -1.880 RESID 20 (V): H 7.712 7.712 8.033 -0.321 RESID 21 (R): N 121.935 121.935 120.162 1.773 RESID 21 (R): HA 3.995 3.995 4.087 -0.092 RESID 21 (R): C 176.828 176.828 179.042 -2.214 RESID 21 (R): CA 56.660 56.660 58.580 -1.920 RESID 21 (R): CB 27.290 27.290 29.590 -2.300 RESID 21 (R): H 8.444 8.444 8.379 0.065 RESID 22 (L): N 119.327 119.327 120.129 -0.802 RESID 22 (L): HA 3.995 3.995 4.106 -0.111 RESID 22 (L): C 175.664 175.664 178.572 -2.908 RESID 22 (L): CA 54.868 54.868 57.948 -3.080 RESID 22 (L): CB 39.135 39.135 41.389 -2.254 RESID 22 (L): H 8.248 8.248 8.356 -0.108 RESID 23 (A): N 121.202 121.202 122.219 -1.017 RESID 23 (A): HA 3.735 3.735 3.960 -0.225 RESID 23 (A): C 175.492 175.492 179.669 -4.177 RESID 23 (A): CA 53.069 53.069 55.323 -2.254 RESID 23 (A): CB 14.067 14.067 18.027 -3.960 RESID 23 (A): H 8.392 8.392 8.623 -0.231 RESID 24 (S): N 112.377 112.377 115.032 -2.655 RESID 24 (S): HA 4.214 4.214 4.280 -0.066 RESID 24 (S): C 174.773 174.773 176.376 -1.603 RESID 24 (S): CA 59.258 59.258 62.457 -3.199 RESID 24 (S): CB 60.149 60.149 63.171 -3.022 RESID 24 (S): H 7.690 7.690 8.069 -0.379 RESID 25 (I): N 123.886 123.886 121.574 2.312 RESID 25 (I): HA 3.842 3.842 3.966 -0.124 RESID 25 (I): C 176.487 176.487 177.904 -1.417 RESID 25 (I): CA 61.993 61.993 62.074 -0.081 RESID 25 (I): CB 35.932 35.932 36.187 -0.255 RESID 25 (I): H 7.837 7.837 8.249 -0.412 RESID 26 (V): N 122.538 122.538 121.246 1.292 RESID 26 (V): HA 3.388 3.388 3.668 -0.280 RESID 26 (V): C 174.624 174.624 177.709 -3.085 RESID 26 (V): CA 64.915 64.915 67.524 -2.609 RESID 26 (V): CB 27.895 27.895 31.264 -3.369 RESID 26 (V): H 8.804 8.804 8.683 0.121 RESID 27 (D): N 120.433 120.433 120.251 0.182 RESID 27 (D): HA 4.164 4.164 4.245 -0.081 RESID 27 (D): C 174.966 174.966 178.332 -3.366 RESID 27 (D): CA 55.329 55.329 57.724 -2.395 RESID 27 (D): CB 37.854 37.854 40.717 -2.863 RESID 27 (D): H 8.719 8.719 8.288 0.431 RESID 28 (S): N 112.397 112.397 115.369 -2.972 RESID 28 (S): HA 4.073 4.073 4.109 -0.036 RESID 28 (S): C 174.405 174.405 176.820 -2.415 RESID 28 (S): CA 59.115 59.115 61.276 -2.162 RESID 28 (S): CB 60.125 60.125 63.231 -3.106 RESID 28 (S): H 7.599 7.599 8.017 -0.417 RESID 29 (R): N 123.945 123.945 122.151 1.794 RESID 29 (R): HA 4.027 4.027 3.881 0.146 RESID 29 (R): C 175.902 175.902 178.539 -2.637 RESID 29 (R): CA 54.274 54.274 58.258 -3.984 RESID 29 (R): CB 27.740 27.740 29.162 -1.422 RESID 29 (R): H 7.769 7.769 7.845 -0.076 RESID 30 (L): N 121.580 121.580 120.276 1.304 RESID 30 (L): HA 3.749 3.749 3.990 -0.241 RESID 30 (L): C 177.474 177.474 179.670 -2.196 RESID 30 (L): CA 55.313 55.313 57.778 -2.465 RESID 30 (L): CB 39.029 39.029 41.867 -2.838 RESID 30 (L): H 8.665 8.665 8.249 0.416 RESID 31 (I): N 119.330 119.330 117.580 1.750 RESID 31 (I): HA 3.691 3.691 3.740 -0.049 RESID 31 (I): C 175.341 175.341 177.894 -2.553 RESID 31 (I): CA 61.512 61.512 64.041 -2.529 RESID 31 (I): CB 35.567 35.567 37.946 -2.379 RESID 31 (I): H 8.226 8.226 8.402 -0.176 RESID 32 (G): N 106.092 106.092 107.135 -1.043 RESID 32 (G): C 172.413 172.413 175.405 -2.992 RESID 32 (G): CA 43.497 43.497 46.896 -3.399 RESID 32 (G): H 7.767 7.767 7.922 -0.155 RESID 33 (T): N 110.966 110.966 113.759 -2.793 RESID 33 (T): HA 4.455 4.455 4.402 0.053 RESID 33 (T): C 172.714 172.714 175.456 -2.742 RESID 33 (T): CA 60.032 60.032 62.113 -2.081 RESID 33 (T): CB 68.287 68.287 70.169 -1.882 RESID 33 (T): H 8.102 8.102 7.723 0.379 RESID 34 (G): N 110.320 110.320 110.943 -0.623 RESID 34 (G): C 170.505 170.505 173.624 -3.119 RESID 34 (G): CA 42.583 42.583 45.010 -2.427 RESID 34 (G): H 8.072 8.072 8.134 -0.062 RESID 35 (S): N 112.944 112.944 115.249 -2.305 RESID 35 (S): HA 4.385 4.385 4.822 -0.437 RESID 35 (S): C 169.537 169.537 172.518 -2.981 RESID 35 (S): CA 54.794 54.794 57.863 -3.069 RESID 35 (S): CB 62.029 62.029 66.413 -4.384 RESID 35 (S): H 7.719 7.719 7.641 0.078 RESID 36 (V): N 118.566 118.566 123.440 -4.874 RESID 36 (V): HA 4.033 4.033 4.165 -0.132 RESID 36 (V): C 169.876 169.876 173.882 -4.006 RESID 36 (V): CA 58.565 58.565 60.361 -1.796 RESID 36 (V): CB 30.952 30.952 33.791 -2.839 RESID 36 (V): H 8.490 8.490 8.630 -0.140 RESID 37 (D): N 121.640 121.640 126.502 -4.862 RESID 37 (D): HA 4.802 4.802 4.875 -0.073 RESID 37 (D): C 172.806 172.806 176.544 -3.738 RESID 37 (D): CA 49.043 49.043 52.748 -3.705 RESID 37 (D): CB 40.206 40.206 43.372 -3.166 RESID 37 (D): H 7.195 7.195 8.006 -0.811 RESID 38 (E): N 120.018 120.018 121.152 -1.134 RESID 38 (E): HA 3.657 3.657 3.915 -0.258 RESID 38 (E): C 174.753 174.753 177.282 -2.529 RESID 38 (E): CA 57.492 57.492 60.325 -2.833 RESID 38 (E): CB 26.079 26.079 29.679 -3.600 RESID 38 (E): H 8.908 8.908 8.823 0.085 RESID 39 (D): N 118.668 118.668 116.958 1.710 RESID 39 (D): HA 4.246 4.246 4.469 -0.223 RESID 39 (D): C 175.393 175.393 177.891 -2.498 RESID 39 (D): CA 54.864 54.864 56.529 -1.665 RESID 39 (D): CB 36.970 36.970 40.310 -3.341 RESID 39 (D): H 8.242 8.242 8.726 -0.484 RESID 40 (F): N 119.851 119.851 119.596 0.255 RESID 40 (F): HA 4.204 4.204 4.422 -0.218 RESID 40 (F): C 174.929 174.929 175.557 -0.628 RESID 40 (F): CA 58.171 58.171 59.721 -1.550 RESID 40 (F): CB 36.833 36.833 39.838 -3.005 RESID 40 (F): H 8.037 8.037 7.855 0.182 RESID 41 (L): N 117.882 117.882 116.882 1.000 RESID 41 (L): HA 3.522 3.522 4.239 -0.717 RESID 41 (L): C 175.938 175.938 178.851 -2.913 RESID 41 (L): CA 54.860 54.860 55.763 -0.903 RESID 41 (L): CB 39.231 39.231 42.715 -3.484 RESID 41 (L): H 7.816 7.816 7.275 0.541 RESID 42 (R): N 118.360 118.360 119.745 -1.385 RESID 42 (R): HA 3.740 3.740 4.013 -0.273 RESID 42 (R): C 175.435 175.435 177.353 -1.918 RESID 42 (R): CA 56.971 56.971 59.005 -2.034 RESID 42 (R): CB 27.264 27.264 29.696 -2.432 RESID 42 (R): H 8.540 8.540 8.041 0.499 RESID 43 (E): N 114.947 114.947 117.208 -2.261 RESID 43 (E): HA 4.050 4.050 4.240 -0.190 RESID 43 (E): C 174.518 174.518 177.602 -3.084 RESID 43 (E): CA 54.571 54.571 57.789 -3.218 RESID 43 (E): CB 26.041 26.041 29.244 -3.203 RESID 43 (E): H 7.223 7.223 8.405 -1.182 RESID 44 (Q): N 114.109 114.109 117.279 -3.170 RESID 44 (Q): HA 4.106 4.106 4.315 -0.209 RESID 44 (Q): C 173.777 173.777 177.634 -3.857 RESID 44 (Q): CA 52.181 52.181 55.748 -3.567 RESID 44 (Q): CB 25.870 25.870 29.298 -3.428 RESID 44 (Q): H 7.372 7.372 7.964 -0.592 RESID 45 (I): N 117.470 117.470 116.712 0.758 RESID 45 (I): HA 3.948 3.948 3.793 0.155 RESID 45 (I): C 172.305 172.305 177.215 -4.910 RESID 45 (I): CA 58.505 58.505 64.058 -5.553 RESID 45 (I): CB 35.700 35.700 37.979 -2.279 RESID 45 (I): H 7.235 7.235 7.289 -0.054 RESID 46 (R): N 122.996 122.996 114.952 8.044 RESID 46 (R): HA 4.190 4.190 4.041 0.149 RESID 46 (R): C 172.992 172.992 175.215 -2.223 RESID 46 (R): CA 53.761 53.761 58.326 -4.565 RESID 46 (R): CB 27.952 27.952 27.625 0.327 RESID 46 (R): H 8.336 8.336 8.728 -0.392 RESID 47 (D): N 118.676 118.676 116.525 2.151 RESID 47 (D): HA 4.448 4.448 4.707 -0.259 RESID 47 (D): C 172.520 172.520 174.585 -2.065 RESID 47 (D): CA 51.890 51.890 54.742 -2.852 RESID 47 (D): CB 37.657 37.657 43.533 -5.876 RESID 47 (D): H 8.313 8.313 8.223 0.090 RESID 48 (A): N 120.922 120.922 123.262 -2.340 RESID 48 (A): HA 4.369 4.369 4.562 -0.193 RESID 48 (A): C 174.295 174.295 177.267 -2.972 RESID 48 (A): CA 49.637 49.637 52.127 -2.490 RESID 48 (A): CB 16.214 16.214 19.764 -3.550 RESID 48 (A): H 7.824 7.824 7.327 0.497 RESID 49 (R): N 118.644 118.644 120.858 -2.214 RESID 49 (R): HA 4.342 4.342 4.142 0.200 RESID 49 (R): C 172.504 172.504 176.017 -3.513 RESID 49 (R): CA 53.909 53.909 57.072 -3.163 RESID 49 (R): CB 28.343 28.343 30.967 -2.624 RESID 49 (R): H 7.911 7.911 8.158 -0.247 RESID 50 (Y): N 119.470 119.470 115.526 3.944 RESID 50 (Y): HA 5.291 5.291 5.029 0.262 RESID 50 (Y): C 170.470 170.470 174.110 -3.640 RESID 50 (Y): CA 53.268 53.268 55.068 -1.800 RESID 50 (Y): CB 39.513 39.513 40.006 -0.493 RESID 50 (Y): H 7.639 7.639 8.002 -0.363 RESID 51 (A): N 127.418 127.418 126.569 0.849 RESID 51 (A): HA 5.221 5.221 5.126 0.095 RESID 51 (A): C 171.328 171.328 175.697 -4.369 RESID 51 (A): CA 47.433 47.433 50.494 -3.061 RESID 51 (A): CB 20.312 20.312 21.111 -0.799 RESID 51 (A): H 8.222 8.222 8.758 -0.536 RESID 52 (V): N 117.832 117.832 122.185 -4.353 RESID 52 (V): HA 4.667 4.667 5.235 -0.568 RESID 52 (V): C 172.436 172.436 174.291 -1.855 RESID 52 (V): CA 57.757 57.757 60.657 -2.900 RESID 52 (V): CB 32.103 32.103 36.127 -4.024 RESID 52 (V): H 8.753 8.753 9.137 -0.384 RESID 53 (I): N 128.027 128.027 125.956 2.071 RESID 53 (I): HA 4.842 4.842 4.543 0.299 RESID 53 (I): C 172.110 172.110 174.257 -2.147 RESID 53 (I): CA 56.753 56.753 59.256 -2.503 RESID 53 (I): CB 37.159 37.159 41.083 -3.924 RESID 53 (I): H 9.261 9.261 9.006 0.255 RESID 54 (R): N 127.885 127.885 127.554 0.331 RESID 54 (R): HA 4.753 4.753 4.705 0.048 RESID 54 (R): C 172.285 172.285 174.377 -2.092 RESID 54 (R): CA 52.260 52.260 53.676 -1.417 RESID 54 (R): CB 27.892 27.892 30.395 -2.502 RESID 54 (R): H 8.686 8.686 8.761 -0.076 RESID 55 (I): N 129.907 129.907 124.084 5.823 RESID 55 (I): HA 4.153 4.153 4.390 -0.237 RESID 55 (I): CA 55.595 55.595 57.992 -2.397 RESID 55 (I): CB 37.613 37.613 39.052 -1.439 RESID 55 (I): H 9.292 9.292 8.313 0.979 RESID 56 (P): HA 4.192 4.192 4.322 -0.130 RESID 56 (P): C 174.787 174.787 177.714 -2.927 RESID 56 (P): CA 61.734 61.734 64.131 -2.397 RESID 56 (P): CB 28.913 28.913 31.851 -2.938 RESID 57 (G): N 111.828 111.828 111.446 0.382 RESID 57 (G): C 171.039 171.039 173.528 -2.489 RESID 57 (G): CA 42.817 42.817 44.916 -2.099 RESID 57 (G): H 8.708 8.708 8.888 -0.180 RESID 58 (Q): N 118.457 118.457 119.687 -1.230 RESID 58 (Q): HA 4.900 4.900 4.854 0.046 RESID 58 (Q): CA 50.272 50.272 53.017 -2.745 RESID 58 (Q): CB 27.154 27.154 29.774 -2.620 RESID 58 (Q): H 7.909 7.909 7.584 0.325 RESID 59 (P): HA 4.436 4.436 4.437 -0.001 RESID 59 (P): C 174.607 174.607 176.832 -2.225 RESID 59 (P): CA 60.055 60.055 62.763 -2.708 RESID 59 (P): CB 29.177 29.177 32.129 -2.952 RESID 60 (V): N 122.695 122.695 120.607 2.088 RESID 60 (V): HA 3.955 3.955 4.077 -0.122 RESID 60 (V): C 172.403 172.403 176.382 -3.979 RESID 60 (V): CA 60.895 60.895 62.661 -1.766 RESID 60 (V): CB 29.642 29.642 32.007 -2.365 RESID 60 (V): H 8.364 8.364 8.067 0.297 RESID 61 (V): N 126.097 126.097 127.829 -1.732 RESID 61 (V): HA 4.300 4.300 4.353 -0.053 RESID 61 (V): C 170.891 170.891 174.528 -3.637 RESID 61 (V): CA 58.814 58.814 61.466 -2.652 RESID 61 (V): CB 31.198 31.198 34.424 -3.226 RESID 61 (V): H 8.023 8.023 8.260 -0.237 RESID 62 (E): N 126.097 126.097 125.140 0.957 RESID 62 (E): HA 5.159 5.159 5.069 0.090 RESID 62 (E): C 172.252 172.252 175.590 -3.338 RESID 62 (E): CA 51.540 51.540 55.104 -3.564 RESID 62 (E): CB 30.300 30.300 32.782 -2.482 RESID 62 (E): H 8.591 8.591 8.539 0.052 RESID 63 (V): N 120.374 120.374 123.554 -3.180 RESID 63 (V): HA 4.393 4.393 4.151 0.242 RESID 63 (V): C 171.040 171.040 176.651 -5.611 RESID 63 (V): CA 57.833 57.833 61.800 -3.966 RESID 63 (V): CB 32.577 32.577 32.954 -0.377 RESID 63 (V): H 8.732 8.732 8.847 -0.115 RESID 64 (G): N 109.935 109.935 112.073 -2.138 RESID 64 (G): C 171.656 171.656 173.726 -2.070 RESID 64 (G): CA 41.177 41.177 46.212 -5.035 RESID 64 (G): H 8.259 8.259 8.561 -0.302 RESID 65 (T): N 115.478 115.478 115.972 -0.494 RESID 65 (T): HA 4.342 4.342 4.377 -0.035 RESID 65 (T): C 170.663 170.663 172.615 -1.952 RESID 65 (T): CA 58.357 58.357 60.621 -2.264 RESID 65 (T): CB 67.923 67.923 70.350 -2.427 RESID 65 (T): H 8.123 8.123 7.937 0.186 RESID 66 (K): N 130.775 130.775 123.805 6.970 RESID 66 (K): HA 2.930 2.930 4.245 -1.315 RESID 66 (K): CA 52.190 52.190 54.668 -2.478 RESID 66 (K): CB 29.690 29.690 32.946 -3.256 RESID 66 (K): H 8.472 8.472 8.241 0.231 RESID 67 (P): HA 4.411 4.411 4.528 -0.117 RESID 67 (P): C 173.211 173.211 177.045 -3.834 RESID 67 (P): CA 59.566 59.566 62.467 -2.901 RESID 67 (P): CB 29.403 29.403 32.647 -3.244 RESID 68 (T): N 111.983 111.983 114.496 -2.513 RESID 68 (T): HA 4.277 4.277 4.267 0.010 RESID 68 (T): C 171.720 171.720 175.630 -3.910 RESID 68 (T): CA 58.193 58.193 62.841 -4.648 RESID 68 (T): CB 67.723 67.723 69.316 -1.593 RESID 68 (T): H 8.091 8.091 8.077 0.014 RESID 69 (G): N 109.918 109.918 108.567 1.351 RESID 69 (G): C 170.783 170.783 173.972 -3.189 RESID 69 (G): CA 42.056 42.056 44.742 -2.686 RESID 69 (G): H 8.119 8.119 7.993 0.126 RESID 70 (D): N 123.294 123.294 123.840 -0.546 RESID 70 (D): HA 4.549 4.549 4.822 -0.273 RESID 70 (D): C 173.651 173.651 174.998 -1.347 RESID 70 (D): CA 51.861 51.861 54.774 -2.913 RESID 70 (D): CB 37.733 37.733 39.337 -1.604 RESID 70 (D): H 8.444 8.444 8.758 -0.314 RESID 71 (V): N 117.772 117.772 114.232 3.540 RESID 71 (V): HA 4.707 4.707 4.992 -0.285 RESID 71 (V): C 172.992 172.992 173.796 -0.804 RESID 71 (V): CA 57.376 57.376 59.822 -2.446 RESID 71 (V): CB 33.022 33.022 35.663 -2.641 RESID 71 (V): H 8.173 8.173 7.756 0.417 RESID 72 (L): N 123.435 123.435 121.062 2.373 RESID 72 (L): HA 4.636 4.636 4.397 0.239 RESID 72 (L): C 173.189 173.189 176.726 -3.537 RESID 72 (L): CA 51.207 51.207 55.066 -3.859 RESID 72 (L): CB 41.638 41.638 42.632 -0.994 RESID 72 (L): H 8.859 8.859 8.713 0.146 RESID 73 (Q): N 119.520 119.520 118.439 1.081 RESID 73 (Q): HA 5.345 5.345 4.927 0.418 RESID 73 (Q): C 172.249 172.249 175.284 -3.035 RESID 73 (Q): CA 51.333 51.333 54.997 -3.664 RESID 73 (Q): CB 29.770 29.770 31.407 -1.637 RESID 73 (Q): H 9.196 9.196 8.206 0.990 RESID 74 (G): N 113.513 113.513 110.921 2.592 RESID 74 (G): C 169.072 169.072 172.194 -3.122 RESID 74 (G): CA 41.297 41.297 44.148 -2.851 RESID 74 (G): H 9.373 9.373 8.922 0.451 RESID 75 (R): N 122.479 122.479 122.505 -0.026 RESID 75 (R): HA 5.502 5.502 5.386 0.116 RESID 75 (R): C 172.348 172.348 174.023 -1.675 RESID 75 (R): CA 51.758 51.758 55.717 -3.959 RESID 75 (R): CB 31.818 31.818 34.594 -2.776 RESID 75 (R): H 8.615 8.615 8.239 0.376 RESID 76 (A): N 122.346 122.346 125.775 -3.429 RESID 76 (A): HA 4.536 4.536 4.780 -0.244 RESID 76 (A): C 172.704 172.704 174.467 -1.763 RESID 76 (A): CA 49.027 49.027 51.935 -2.908 RESID 76 (A): CB 20.025 20.025 22.898 -2.873 RESID 76 (A): H 8.590 8.590 8.853 -0.263 RESID 77 (T): N 116.961 116.961 117.651 -0.690 RESID 77 (T): HA 4.988 4.988 5.085 -0.097 RESID 77 (T): C 172.800 172.800 174.776 -1.976 RESID 77 (T): CA 58.344 58.344 61.127 -2.783 RESID 77 (T): CB 67.712 67.712 70.093 -2.381 RESID 77 (T): H 8.491 8.491 8.330 0.161 RESID 78 (G): N 111.103 111.103 113.101 -1.998 RESID 78 (G): C 172.567 172.567 174.727 -2.160 RESID 78 (G): CA 41.309 41.309 43.680 -2.371 RESID 78 (G): H 8.649 8.649 8.603 0.046 RESID 79 (E): N 123.423 123.423 119.657 3.766 RESID 79 (E): HA 3.996 3.996 4.310 -0.314 RESID 79 (E): C 175.466 175.466 177.060 -1.594 RESID 79 (E): CA 55.459 55.459 58.082 -2.623 RESID 79 (E): CB 26.067 26.067 29.653 -3.586 RESID 79 (E): H 10.375 10.375 8.841 1.534 RESID 80 (E): N 113.846 113.846 117.457 -3.611 RESID 80 (E): HA 4.358 4.358 4.431 -0.073 RESID 80 (E): C 173.293 173.293 176.843 -3.550 RESID 80 (E): CA 51.776 51.776 55.938 -4.162 RESID 80 (E): CB 24.731 24.731 29.647 -4.916 RESID 80 (E): H 7.679 7.679 8.530 -0.851 RESID 81 (G): N 105.493 105.493 109.176 -3.683 RESID 81 (G): C 170.427 170.427 174.185 -3.758 RESID 81 (G): CA 42.612 42.612 45.104 -2.492 RESID 81 (G): H 7.476 7.476 7.706 -0.230 RESID 82 (E): N 122.160 122.160 119.074 3.086 RESID 82 (E): HA 4.954 4.954 4.387 0.567 RESID 82 (E): C 171.004 171.004 175.451 -4.447 RESID 82 (E): CA 51.321 51.321 55.536 -4.215 RESID 82 (E): CB 26.066 26.066 31.210 -5.144 RESID 82 (E): H 9.585 9.585 8.009 1.576 RESID 83 (T): N 114.756 114.756 115.894 -1.138 RESID 83 (T): HA 4.990 4.990 5.163 -0.173 RESID 83 (T): C 170.909 170.909 173.124 -2.215 RESID 83 (T): CA 57.957 57.957 61.821 -3.864 RESID 83 (T): CB 68.271 68.271 71.403 -3.132 RESID 83 (T): H 8.490 8.490 8.520 -0.030 RESID 84 (V): N 122.639 122.639 125.112 -2.473 RESID 84 (V): HA 4.655 4.655 4.886 -0.231 RESID 84 (V): C 170.962 170.962 173.640 -2.678 RESID 84 (V): CA 58.297 58.297 60.492 -2.195 RESID 84 (V): CB 32.224 32.224 34.832 -2.608 RESID 84 (V): H 9.001 9.001 9.089 -0.088 RESID 85 (L): N 129.903 129.903 126.870 3.033 RESID 85 (L): HA 5.392 5.392 5.292 0.100 RESID 85 (L): C 172.346 172.346 174.500 -2.154 RESID 85 (L): CA 50.797 50.797 53.494 -2.697 RESID 85 (L): CB 42.515 42.515 46.797 -4.282 RESID 85 (L): H 8.610 8.610 8.860 -0.250 RESID 86 (V): N 122.778 122.778 124.438 -1.660 RESID 86 (V): HA 5.041 5.041 4.926 0.115 RESID 86 (V): C 172.570 172.570 174.917 -2.347 RESID 86 (V): CA 57.200 57.200 60.827 -3.627 RESID 86 (V): CB 32.275 32.275 34.265 -1.990 RESID 86 (V): H 9.228 9.228 9.136 0.092 RESID 87 (E): N 120.437 120.437 126.295 -5.858 RESID 87 (E): HA 5.731 5.731 5.228 0.503 RESID 87 (E): C 172.267 172.267 174.722 -2.455 RESID 87 (E): CA 51.349 51.349 54.601 -3.252 RESID 87 (E): CB 31.124 31.124 34.148 -3.024 RESID 87 (E): H 8.851 8.851 9.090 -0.239 RESID 88 (E): N 118.525 118.525 119.690 -1.165 RESID 88 (E): HA 5.001 5.001 4.499 0.502 RESID 88 (E): CA 49.917 49.917 53.397 -3.480 RESID 88 (E): CB 29.947 29.947 31.351 -1.404 RESID 88 (E): H 8.380 8.380 8.114 0.266 RESID 89 (P): HA 4.529 4.529 4.387 0.142 RESID 89 (P): C 172.774 172.774 176.648 -3.874 RESID 89 (P): CA 60.381 60.381 63.026 -2.645 RESID 89 (P): CB 29.334 29.334 32.363 -3.029 N HA C CA CB H RESID 3 (E): 0.896 -0.161 -1.637 -3.245 -3.554 -0.198 RESID 4 (T): 1.675 -0.313 -1.298 -2.069 -3.408 0.204 RESID 5 (R): 1.369 -0.297 -2.112 -2.226 -2.777 -0.052 RESID 6 (T): -3.354 -0.211 -2.064 -3.563 -2.315 -0.274 RESID 7 (I): 2.833 -0.265 -1.508 -2.122 -5.037 0.155 RESID 8 (S): 1.082 -0.198 -2.814 -2.013 -2.671 -0.117 RESID 9 (S): -6.244 0.202 -1.479 -3.731 -0.331 -0.711 RESID 10 (T): 2.929 -0.217 -2.567 -2.362 -2.078 0.061 RESID 11 (A): -0.636 -0.090 -2.533 -2.400 -2.230 0.036 RESID 12 (Q): 0.044 -0.306 -3.266 -3.076 -2.362 -0.080 RESID 13 (E): -1.282 0.004 -3.007 -2.626 -3.550 -0.210 RESID 14 (R): -1.170 -0.084 -1.737 -1.759 -2.504 -0.103 RESID 15 (V): 3.662 0.007 -2.233 -1.981 -2.564 0.223 RESID 16 (D): 3.974 -0.086 -1.495 -2.209 -4.629 0.299 RESID 17 (L): 0.774 -0.086 -1.936 -2.664 -2.399 0.525 RESID 18 (E): 1.589 0.264 -2.557 -3.407 -2.750 0.077 RESID 19 (A): -0.895 -0.339 -4.075 -2.059 -4.190 0.207 RESID 20 (V): -0.255 -0.282 -2.172 -2.713 -1.880 -0.321 RESID 21 (R): 1.773 -0.092 -2.214 -1.920 -2.300 0.065 RESID 22 (L): -0.802 -0.111 -2.908 -3.080 -2.254 -0.108 RESID 23 (A): -1.017 -0.225 -4.177 -2.254 -3.960 -0.231 RESID 24 (S): -2.655 -0.066 -1.603 -3.199 -3.022 -0.379 RESID 25 (I): 2.312 -0.124 -1.417 -0.081 -0.255 -0.412 RESID 26 (V): 1.292 -0.280 -3.085 -2.609 -3.369 0.121 RESID 27 (D): 0.182 -0.081 -3.366 -2.395 -2.863 0.431 RESID 28 (S): -2.972 -0.036 -2.415 -2.162 -3.106 -0.417 RESID 29 (R): 1.794 0.146 -2.637 -3.984 -1.422 -0.076 RESID 30 (L): 1.304 -0.241 -2.196 -2.465 -2.838 0.416 RESID 31 (I): 1.750 -0.049 -2.553 -2.529 -2.379 -0.176 RESID 32 (G): -1.043 ----- -2.992 -3.399 ----- -0.155 RESID 33 (T): -2.793 0.053 -2.742 -2.081 -1.882 0.379 RESID 34 (G): -0.623 ----- -3.119 -2.427 ----- -0.062 RESID 35 (S): -2.305 -0.437 -2.981 -3.069 -4.384 0.078 RESID 36 (V): -4.874 -0.132 -4.006 -1.796 -2.839 -0.140 RESID 37 (D): -4.862 -0.073 -3.738 -3.705 -3.166 -0.811 RESID 38 (E): -1.134 -0.258 -2.529 -2.833 -3.600 0.085 RESID 39 (D): 1.710 -0.223 -2.498 -1.665 -3.341 -0.484 RESID 40 (F): 0.255 -0.218 -0.628 -1.550 -3.005 0.182 RESID 41 (L): 1.000 -0.717 -2.913 -0.903 -3.484 0.541 RESID 42 (R): -1.385 -0.273 -1.918 -2.034 -2.432 0.499 RESID 43 (E): -2.261 -0.190 -3.084 -3.218 -3.203 -1.182 RESID 44 (Q): -3.170 -0.209 -3.857 -3.567 -3.428 -0.592 RESID 45 (I): 0.758 0.155 -4.910 -5.553 -2.279 -0.054 RESID 46 (R): 8.044 0.149 -2.223 -4.565 0.327 -0.392 RESID 47 (D): 2.151 -0.259 -2.065 -2.852 -5.876 0.090 RESID 48 (A): -2.340 -0.193 -2.972 -2.490 -3.550 0.497 RESID 49 (R): -2.214 0.200 -3.513 -3.163 -2.624 -0.247 RESID 50 (Y): 3.944 0.262 -3.640 -1.800 -0.493 -0.363 RESID 51 (A): 0.849 0.095 -4.369 -3.061 -0.799 -0.536 RESID 52 (V): -4.353 -0.568 -1.855 -2.900 -4.024 -0.384 RESID 53 (I): 2.071 0.299 -2.147 -2.503 -3.924 0.255 RESID 54 (R): 0.331 0.048 -2.092 -1.417 -2.502 -0.076 RESID 55 (I): 5.823 -0.237 ----- -2.397 -1.439 0.979 RESID 56 (P): ----- -0.130 -2.927 -2.397 -2.938 ----- RESID 57 (G): 0.382 ----- -2.489 -2.099 ----- -0.180 RESID 58 (Q): -1.230 0.046 ----- -2.745 -2.620 0.325 RESID 59 (P): ----- -0.001 -2.225 -2.708 -2.952 ----- RESID 60 (V): 2.088 -0.122 -3.979 -1.766 -2.365 0.297 RESID 61 (V): -1.732 -0.053 -3.637 -2.652 -3.226 -0.237 RESID 62 (E): 0.957 0.090 -3.338 -3.564 -2.482 0.052 RESID 63 (V): -3.180 0.242 -5.611 -3.966 -0.377 -0.115 RESID 64 (G): -2.138 ----- -2.070 -5.035 ----- -0.302 RESID 65 (T): -0.494 -0.035 -1.952 -2.264 -2.427 0.186 RESID 66 (K): 6.970 -1.315 ----- -2.478 -3.256 0.231 RESID 67 (P): ----- -0.117 -3.834 -2.901 -3.244 ----- RESID 68 (T): -2.513 0.010 -3.910 -4.648 -1.593 0.014 RESID 69 (G): 1.351 ----- -3.189 -2.686 ----- 0.126 RESID 70 (D): -0.546 -0.273 -1.347 -2.913 -1.604 -0.314 RESID 71 (V): 3.540 -0.285 -0.804 -2.446 -2.641 0.417 RESID 72 (L): 2.373 0.239 -3.537 -3.859 -0.994 0.146 RESID 73 (Q): 1.081 0.418 -3.035 -3.664 -1.637 0.990 RESID 74 (G): 2.592 ----- -3.122 -2.851 ----- 0.451 RESID 75 (R): -0.026 0.116 -1.675 -3.959 -2.776 0.376 RESID 76 (A): -3.429 -0.244 -1.763 -2.908 -2.873 -0.263 RESID 77 (T): -0.690 -0.097 -1.976 -2.783 -2.381 0.161 RESID 78 (G): -1.998 ----- -2.160 -2.371 ----- 0.046 RESID 79 (E): 3.766 -0.314 -1.594 -2.623 -3.586 1.534 RESID 80 (E): -3.611 -0.073 -3.550 -4.162 -4.916 -0.851 RESID 81 (G): -3.683 ----- -3.758 -2.492 ----- -0.230 RESID 82 (E): 3.086 0.567 -4.447 -4.215 -5.144 1.576 RESID 83 (T): -1.138 -0.173 -2.215 -3.864 -3.132 -0.030 RESID 84 (V): -2.473 -0.231 -2.678 -2.195 -2.608 -0.088 RESID 85 (L): 3.033 0.100 -2.154 -2.697 -4.282 -0.250 RESID 86 (V): -1.660 0.115 -2.347 -3.627 -1.990 0.092 RESID 87 (E): -5.858 0.503 -2.455 -3.252 -3.024 -0.239 RESID 88 (E): -1.165 0.502 ----- -3.480 -1.404 0.266 RESID 89 (P): ----- 0.142 -3.874 -2.645 -3.029 ----- DATA CS_STAT_INFO N RMS: 2.703 ppm Count: 84 Average Difference: 0.038 +/- 2.719 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 96 Average Difference: 0.060 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 2.843 ppm Count: 84 Average Difference: 2.685 +/- 0.939 ppm DATA CS_STAT_INFO CA RMS: 2.912 ppm Count: 88 Average Difference: 2.778 +/- 0.877 ppm DATA CS_STAT_INFO CB RMS: 2.977 ppm Count: 80 Average Difference: 2.754 +/- 1.138 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 84 Average Difference: -0.020 +/- 0.439 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.963 115.963 115.871 0.092 RESID 2 (S): HA 4.408 4.408 4.250 0.158 RESID 2 (S): C 171.788 171.788 173.319 -1.531 RESID 2 (S): CA 55.870 55.870 58.352 -2.482 RESID 2 (S): CB 61.022 61.022 63.278 -2.256 RESID 2 (S): H 8.661 8.661 8.222 0.439 RESID 3 (E): N 122.941 122.941 120.450 2.491 RESID 3 (E): HA 4.320 4.320 4.390 -0.070 RESID 3 (E): C 173.817 173.817 177.075 -3.258 RESID 3 (E): CA 53.954 53.954 56.561 -2.607 RESID 3 (E): CB 26.837 26.837 30.246 -3.409 RESID 3 (E): H 8.706 8.706 8.024 0.682 RESID 4 (T): N 116.182 116.182 114.438 1.744 RESID 4 (T): HA 4.233 4.233 4.052 0.181 RESID 4 (T): C 171.719 171.719 173.882 -2.163 RESID 4 (T): CA 59.414 59.414 62.914 -3.500 RESID 4 (T): CB 67.009 67.009 67.708 -0.699 RESID 4 (T): H 8.165 8.165 8.399 -0.234 RESID 5 (R): N 124.184 124.184 121.351 2.833 RESID 5 (R): HA 4.360 4.360 4.716 -0.356 RESID 5 (R): C 173.520 173.520 175.420 -1.900 RESID 5 (R): CA 53.343 53.343 54.776 -1.433 RESID 5 (R): CB 28.165 28.165 32.883 -4.718 RESID 5 (R): H 8.354 8.354 8.202 0.152 RESID 6 (T): N 116.652 116.652 118.181 -1.529 RESID 6 (T): HA 4.263 4.263 4.646 -0.383 RESID 6 (T): C 171.784 171.784 173.888 -2.104 RESID 6 (T): CA 59.218 59.218 61.851 -2.633 RESID 6 (T): CB 67.213 67.213 69.936 -2.723 RESID 6 (T): H 8.224 8.224 8.315 -0.091 RESID 7 (I): N 123.882 123.882 123.607 0.275 RESID 7 (I): HA 4.138 4.138 4.383 -0.245 RESID 7 (I): C 173.572 173.572 176.303 -2.731 RESID 7 (I): CA 58.482 58.482 60.381 -1.899 RESID 7 (I): CB 36.069 36.069 39.778 -3.709 RESID 7 (I): H 8.247 8.247 8.394 -0.147 RESID 8 (S): N 120.287 120.287 120.932 -0.645 RESID 8 (S): HA 4.445 4.445 4.319 0.126 RESID 8 (S): C 171.926 171.926 174.106 -2.180 RESID 8 (S): CA 55.522 55.522 58.968 -3.446 RESID 8 (S): CB 61.073 61.073 63.931 -2.858 RESID 8 (S): H 8.402 8.402 8.430 -0.028 RESID 9 (S): N 118.425 118.425 119.743 -1.318 RESID 9 (S): HA 4.525 4.525 4.690 -0.165 RESID 9 (S): C 172.663 172.663 173.781 -1.118 RESID 9 (S): CA 55.897 55.897 58.148 -2.251 RESID 9 (S): CB 61.375 61.375 63.842 -2.467 RESID 9 (S): H 8.362 8.362 8.667 -0.305 RESID 10 (T): N 115.676 115.676 113.730 1.946 RESID 10 (T): HA 4.232 4.232 4.567 -0.335 RESID 10 (T): C 173.070 173.070 175.280 -2.210 RESID 10 (T): CA 60.318 60.318 63.270 -2.952 RESID 10 (T): CB 67.205 67.205 69.082 -1.877 RESID 10 (T): H 8.274 8.274 7.944 0.330 RESID 11 (A): N 124.726 124.726 123.745 0.981 RESID 11 (A): HA 3.987 3.987 4.154 -0.167 RESID 11 (A): C 176.825 176.825 179.191 -2.366 RESID 11 (A): CA 52.541 52.541 54.915 -2.374 RESID 11 (A): CB 15.889 15.889 18.404 -2.515 RESID 11 (A): H 8.347 8.347 8.038 0.309 RESID 12 (Q): N 117.915 117.915 117.037 0.878 RESID 12 (Q): HA 3.789 3.789 4.206 -0.417 RESID 12 (Q): C 174.697 174.697 177.234 -2.537 RESID 12 (Q): CA 55.004 55.004 57.606 -2.602 RESID 12 (Q): CB 26.225 26.225 28.803 -2.578 RESID 12 (Q): H 8.194 8.194 7.741 0.453 RESID 13 (E): N 118.510 118.510 120.206 -1.696 RESID 13 (E): HA 4.103 4.103 4.123 -0.020 RESID 13 (E): C 176.192 176.192 178.980 -2.788 RESID 13 (E): CA 56.315 56.315 58.867 -2.552 RESID 13 (E): CB 26.033 26.033 29.636 -3.603 RESID 13 (E): H 7.917 7.917 8.273 -0.356 RESID 14 (R): N 118.193 118.193 119.763 -1.570 RESID 14 (R): HA 3.968 3.968 4.087 -0.119 RESID 14 (R): C 176.764 176.764 178.530 -1.766 RESID 14 (R): CA 57.283 57.283 58.850 -1.567 RESID 14 (R): CB 27.237 27.237 29.334 -2.097 RESID 14 (R): H 7.907 7.907 8.420 -0.513 RESID 15 (V): N 117.991 117.991 115.070 2.921 RESID 15 (V): HA 3.903 3.903 4.008 -0.105 RESID 15 (V): C 174.922 174.922 177.572 -2.650 RESID 15 (V): CA 62.831 62.831 64.777 -1.946 RESID 15 (V): CB 28.723 28.723 31.370 -2.647 RESID 15 (V): H 7.658 7.658 7.472 0.186 RESID 16 (D): N 124.314 124.314 120.845 3.469 RESID 16 (D): HA 4.316 4.316 4.397 -0.081 RESID 16 (D): C 176.462 176.462 177.851 -1.389 RESID 16 (D): CA 55.326 55.326 57.439 -2.113 RESID 16 (D): CB 36.669 36.669 41.249 -4.580 RESID 16 (D): H 8.291 8.291 8.133 0.158 RESID 17 (L): N 120.212 120.212 119.221 0.991 RESID 17 (L): HA 4.054 4.054 4.149 -0.095 RESID 17 (L): C 177.171 177.171 179.102 -1.931 RESID 17 (L): CA 54.980 54.980 57.619 -2.639 RESID 17 (L): CB 38.845 38.845 41.230 -2.385 RESID 17 (L): H 8.172 8.172 7.721 0.451 RESID 18 (E): N 120.587 120.587 119.468 1.119 RESID 18 (E): HA 4.193 4.193 4.007 0.186 RESID 18 (E): C 175.997 175.997 178.646 -2.649 RESID 18 (E): CA 56.102 56.102 59.367 -3.265 RESID 18 (E): CB 26.072 26.072 28.834 -2.763 RESID 18 (E): H 7.876 7.876 7.819 0.057 RESID 19 (A): N 121.800 121.800 123.019 -1.219 RESID 19 (A): HA 3.791 3.791 4.152 -0.361 RESID 19 (A): C 175.708 175.708 179.800 -4.092 RESID 19 (A): CA 52.852 52.852 55.015 -2.163 RESID 19 (A): CB 14.154 14.154 18.352 -4.198 RESID 19 (A): H 7.792 7.792 7.532 0.260 RESID 20 (V): N 118.680 118.680 119.298 -0.618 RESID 20 (V): HA 3.300 3.300 3.723 -0.423 RESID 20 (V): C 176.276 176.276 178.096 -1.820 RESID 20 (V): CA 63.807 63.807 66.247 -2.440 RESID 20 (V): CB 29.551 29.551 30.957 -1.406 RESID 20 (V): H 7.712 7.712 7.984 -0.272 RESID 21 (R): N 121.935 121.935 121.097 0.838 RESID 21 (R): HA 3.995 3.995 4.081 -0.086 RESID 21 (R): C 176.828 176.828 178.753 -1.925 RESID 21 (R): CA 56.660 56.660 58.576 -1.916 RESID 21 (R): CB 27.290 27.290 29.561 -2.271 RESID 21 (R): H 8.444 8.444 8.328 0.116 RESID 22 (L): N 119.327 119.327 119.527 -0.200 RESID 22 (L): HA 3.995 3.995 4.102 -0.107 RESID 22 (L): C 175.664 175.664 178.608 -2.944 RESID 22 (L): CA 54.868 54.868 58.144 -3.276 RESID 22 (L): CB 39.135 39.135 41.562 -2.427 RESID 22 (L): H 8.248 8.248 8.187 0.061 RESID 23 (A): N 121.202 121.202 122.225 -1.023 RESID 23 (A): HA 3.735 3.735 3.953 -0.218 RESID 23 (A): C 175.492 175.492 179.630 -4.138 RESID 23 (A): CA 53.069 53.069 55.335 -2.266 RESID 23 (A): CB 14.067 14.067 18.025 -3.958 RESID 23 (A): H 8.392 8.392 8.582 -0.190 RESID 24 (S): N 112.377 112.377 114.939 -2.562 RESID 24 (S): HA 4.214 4.214 4.274 -0.060 RESID 24 (S): C 174.773 174.773 176.334 -1.561 RESID 24 (S): CA 59.258 59.258 62.562 -3.304 RESID 24 (S): CB 60.149 60.149 63.102 -2.953 RESID 24 (S): H 7.690 7.690 8.002 -0.312 RESID 25 (I): N 123.886 123.886 122.619 1.267 RESID 25 (I): HA 3.842 3.842 3.971 -0.129 RESID 25 (I): C 176.487 176.487 177.920 -1.433 RESID 25 (I): CA 61.993 61.993 62.917 -0.924 RESID 25 (I): CB 35.932 35.932 36.342 -0.410 RESID 25 (I): H 7.837 7.837 8.169 -0.332 RESID 26 (V): N 122.538 122.538 121.125 1.413 RESID 26 (V): HA 3.388 3.388 3.684 -0.296 RESID 26 (V): C 174.624 174.624 178.025 -3.401 RESID 26 (V): CA 64.915 64.915 67.121 -2.206 RESID 26 (V): CB 27.895 27.895 30.783 -2.888 RESID 26 (V): H 8.804 8.804 8.667 0.137 RESID 27 (D): N 120.433 120.433 120.662 -0.229 RESID 27 (D): HA 4.164 4.164 4.324 -0.160 RESID 27 (D): C 174.966 174.966 178.475 -3.509 RESID 27 (D): CA 55.329 55.329 57.587 -2.258 RESID 27 (D): CB 37.854 37.854 40.724 -2.869 RESID 27 (D): H 8.719 8.719 8.568 0.151 RESID 28 (S): N 112.397 112.397 115.743 -3.346 RESID 28 (S): HA 4.073 4.073 4.181 -0.108 RESID 28 (S): C 174.405 174.405 176.749 -2.344 RESID 28 (S): CA 59.115 59.115 62.020 -2.905 RESID 28 (S): CB 60.125 60.125 63.101 -2.976 RESID 28 (S): H 7.599 7.599 8.242 -0.643 RESID 29 (R): N 123.945 123.945 122.428 1.517 RESID 29 (R): HA 4.027 4.027 3.987 0.040 RESID 29 (R): C 175.902 175.902 178.110 -2.208 RESID 29 (R): CA 54.274 54.274 57.871 -3.597 RESID 29 (R): CB 27.740 27.740 29.234 -1.494 RESID 29 (R): H 7.769 7.769 7.746 0.023 RESID 30 (L): N 121.580 121.580 119.986 1.594 RESID 30 (L): HA 3.749 3.749 3.937 -0.188 RESID 30 (L): C 177.474 177.474 179.125 -1.651 RESID 30 (L): CA 55.313 55.313 57.849 -2.536 RESID 30 (L): CB 39.029 39.029 41.757 -2.728 RESID 30 (L): H 8.665 8.665 8.298 0.367 RESID 31 (I): N 119.330 119.330 117.529 1.801 RESID 31 (I): HA 3.691 3.691 3.756 -0.065 RESID 31 (I): C 175.341 175.341 177.839 -2.498 RESID 31 (I): CA 61.512 61.512 64.046 -2.534 RESID 31 (I): CB 35.567 35.567 37.921 -2.354 RESID 31 (I): H 8.226 8.226 8.460 -0.234 RESID 32 (G): N 106.092 106.092 106.171 -0.079 RESID 32 (G): C 172.413 172.413 175.038 -2.625 RESID 32 (G): CA 43.497 43.497 46.775 -3.278 RESID 32 (G): H 7.767 7.767 7.825 -0.058 RESID 33 (T): N 110.966 110.966 112.743 -1.777 RESID 33 (T): HA 4.455 4.455 4.340 0.115 RESID 33 (T): C 172.714 172.714 174.735 -2.021 RESID 33 (T): CA 60.032 60.032 62.628 -2.596 RESID 33 (T): CB 68.287 68.287 70.081 -1.794 RESID 33 (T): H 8.102 8.102 7.788 0.314 RESID 34 (G): N 110.320 110.320 110.592 -0.272 RESID 34 (G): C 170.505 170.505 173.636 -3.131 RESID 34 (G): CA 42.583 42.583 45.159 -2.576 RESID 34 (G): H 8.072 8.072 8.182 -0.110 RESID 35 (S): N 112.944 112.944 113.280 -0.336 RESID 35 (S): HA 4.385 4.385 4.594 -0.209 RESID 35 (S): C 169.537 169.537 172.621 -3.084 RESID 35 (S): CA 54.794 54.794 57.553 -2.760 RESID 35 (S): CB 62.029 62.029 65.550 -3.521 RESID 35 (S): H 7.719 7.719 7.603 0.116 RESID 36 (V): N 118.566 118.566 121.321 -2.755 RESID 36 (V): HA 4.033 4.033 4.337 -0.304 RESID 36 (V): C 169.876 169.876 174.366 -4.490 RESID 36 (V): CA 58.565 58.565 60.368 -1.803 RESID 36 (V): CB 30.952 30.952 33.302 -2.350 RESID 36 (V): H 8.490 8.490 8.393 0.097 RESID 37 (D): N 121.640 121.640 127.078 -5.438 RESID 37 (D): HA 4.802 4.802 4.786 0.016 RESID 37 (D): C 172.806 172.806 175.744 -2.938 RESID 37 (D): CA 49.043 49.043 52.846 -3.803 RESID 37 (D): CB 40.206 40.206 42.939 -2.733 RESID 37 (D): H 7.195 7.195 8.275 -1.080 RESID 38 (E): N 120.018 120.018 121.141 -1.123 RESID 38 (E): HA 3.657 3.657 3.980 -0.323 RESID 38 (E): C 174.753 174.753 177.632 -2.879 RESID 38 (E): CA 57.492 57.492 60.054 -2.562 RESID 38 (E): CB 26.079 26.079 29.808 -3.728 RESID 38 (E): H 8.908 8.908 8.778 0.130 RESID 39 (D): N 118.668 118.668 116.963 1.705 RESID 39 (D): HA 4.246 4.246 4.461 -0.215 RESID 39 (D): C 175.393 175.393 177.882 -2.489 RESID 39 (D): CA 54.864 54.864 56.469 -1.605 RESID 39 (D): CB 36.970 36.970 40.346 -3.376 RESID 39 (D): H 8.242 8.242 8.689 -0.447 RESID 40 (F): N 119.851 119.851 118.899 0.952 RESID 40 (F): HA 4.204 4.204 4.525 -0.321 RESID 40 (F): C 174.929 174.929 175.319 -0.390 RESID 40 (F): CA 58.171 58.171 59.200 -1.029 RESID 40 (F): CB 36.833 36.833 40.124 -3.291 RESID 40 (F): H 8.037 8.037 8.010 0.027 RESID 41 (L): N 117.882 117.882 119.342 -1.460 RESID 41 (L): HA 3.522 3.522 4.315 -0.793 RESID 41 (L): C 175.938 175.938 178.263 -2.325 RESID 41 (L): CA 54.860 54.860 56.201 -1.341 RESID 41 (L): CB 39.231 39.231 43.325 -4.094 RESID 41 (L): H 7.816 7.816 7.887 -0.071 RESID 42 (R): N 118.360 118.360 119.999 -1.639 RESID 42 (R): HA 3.740 3.740 4.058 -0.318 RESID 42 (R): C 175.435 175.435 177.059 -1.624 RESID 42 (R): CA 56.971 56.971 59.129 -2.158 RESID 42 (R): CB 27.264 27.264 29.981 -2.717 RESID 42 (R): H 8.540 8.540 8.304 0.236 RESID 43 (E): N 114.947 114.947 116.627 -1.680 RESID 43 (E): HA 4.050 4.050 4.317 -0.267 RESID 43 (E): C 174.518 174.518 177.415 -2.897 RESID 43 (E): CA 54.571 54.571 57.026 -2.455 RESID 43 (E): CB 26.041 26.041 29.076 -3.035 RESID 43 (E): H 7.223 7.223 8.345 -1.122 RESID 44 (Q): N 114.109 114.109 116.979 -2.870 RESID 44 (Q): HA 4.106 4.106 4.337 -0.231 RESID 44 (Q): C 173.777 173.777 177.397 -3.620 RESID 44 (Q): CA 52.181 52.181 55.608 -3.427 RESID 44 (Q): CB 25.870 25.870 29.843 -3.973 RESID 44 (Q): H 7.372 7.372 8.123 -0.751 RESID 45 (I): N 117.470 117.470 116.219 1.251 RESID 45 (I): HA 3.948 3.948 3.863 0.085 RESID 45 (I): C 172.305 172.305 177.124 -4.819 RESID 45 (I): CA 58.505 58.505 63.716 -5.211 RESID 45 (I): CB 35.700 35.700 37.815 -2.115 RESID 45 (I): H 7.235 7.235 7.559 -0.324 RESID 46 (R): N 122.996 122.996 115.417 7.579 RESID 46 (R): HA 4.190 4.190 3.997 0.193 RESID 46 (R): C 172.992 172.992 175.497 -2.505 RESID 46 (R): CA 53.761 53.761 58.009 -4.248 RESID 46 (R): CB 27.952 27.952 28.686 -0.734 RESID 46 (R): H 8.336 8.336 8.669 -0.334 RESID 47 (D): N 118.676 118.676 116.534 2.142 RESID 47 (D): HA 4.448 4.448 4.681 -0.233 RESID 47 (D): C 172.520 172.520 175.005 -2.485 RESID 47 (D): CA 51.890 51.890 54.136 -2.246 RESID 47 (D): CB 37.657 37.657 42.677 -5.020 RESID 47 (D): H 8.313 8.313 8.042 0.271 RESID 48 (A): N 120.922 120.922 122.005 -1.083 RESID 48 (A): HA 4.369 4.369 4.494 -0.125 RESID 48 (A): C 174.295 174.295 177.197 -2.902 RESID 48 (A): CA 49.637 49.637 51.770 -2.132 RESID 48 (A): CB 16.214 16.214 20.047 -3.833 RESID 48 (A): H 7.824 7.824 7.417 0.407 RESID 49 (R): N 118.644 118.644 120.138 -1.494 RESID 49 (R): HA 4.342 4.342 4.030 0.312 RESID 49 (R): C 172.504 172.504 176.249 -3.745 RESID 49 (R): CA 53.909 53.909 57.850 -3.941 RESID 49 (R): CB 28.343 28.343 30.683 -2.341 RESID 49 (R): H 7.911 7.911 8.428 -0.517 RESID 50 (Y): N 119.470 119.470 113.279 6.191 RESID 50 (Y): HA 5.291 5.291 5.044 0.247 RESID 50 (Y): C 170.470 170.470 174.033 -3.563 RESID 50 (Y): CA 53.268 53.268 55.366 -2.098 RESID 50 (Y): CB 39.513 39.513 41.244 -1.731 RESID 50 (Y): H 7.639 7.639 7.953 -0.314 RESID 51 (A): N 127.418 127.418 123.023 4.395 RESID 51 (A): HA 5.221 5.221 5.212 0.009 RESID 51 (A): C 171.328 171.328 175.139 -3.811 RESID 51 (A): CA 47.433 47.433 50.103 -2.670 RESID 51 (A): CB 20.312 20.312 22.453 -2.140 RESID 51 (A): H 8.222 8.222 8.492 -0.270 RESID 52 (V): N 117.832 117.832 120.582 -2.750 RESID 52 (V): HA 4.667 4.667 5.083 -0.416 RESID 52 (V): C 172.436 172.436 174.247 -1.811 RESID 52 (V): CA 57.757 57.757 61.358 -3.601 RESID 52 (V): CB 32.103 32.103 36.572 -4.469 RESID 52 (V): H 8.753 8.753 8.963 -0.210 RESID 53 (I): N 128.027 128.027 125.606 2.421 RESID 53 (I): HA 4.842 4.842 4.555 0.287 RESID 53 (I): C 172.110 172.110 174.059 -1.949 RESID 53 (I): CA 56.753 56.753 59.285 -2.532 RESID 53 (I): CB 37.159 37.159 40.964 -3.805 RESID 53 (I): H 9.261 9.261 8.776 0.485 RESID 54 (R): N 127.885 127.885 128.325 -0.440 RESID 54 (R): HA 4.753 4.753 4.668 0.085 RESID 54 (R): C 172.285 172.285 173.975 -1.690 RESID 54 (R): CA 52.260 52.260 54.334 -2.074 RESID 54 (R): CB 27.892 27.892 30.956 -3.064 RESID 54 (R): H 8.686 8.686 8.531 0.155 RESID 55 (I): N 129.907 129.907 124.843 5.064 RESID 55 (I): HA 4.153 4.153 4.363 -0.210 RESID 55 (I): CA 55.595 55.595 58.103 -2.508 RESID 55 (I): CB 37.613 37.613 39.028 -1.415 RESID 55 (I): H 9.292 9.292 8.232 1.060 RESID 56 (P): HA 4.192 4.192 4.302 -0.110 RESID 56 (P): C 174.787 174.787 177.692 -2.905 RESID 56 (P): CA 61.734 61.734 64.207 -2.473 RESID 56 (P): CB 28.913 28.913 31.877 -2.963 RESID 57 (G): N 111.828 111.828 111.317 0.511 RESID 57 (G): C 171.039 171.039 173.572 -2.533 RESID 57 (G): CA 42.817 42.817 44.941 -2.124 RESID 57 (G): H 8.708 8.708 8.893 -0.185 RESID 58 (Q): N 118.457 118.457 119.993 -1.536 RESID 58 (Q): HA 4.900 4.900 4.821 0.079 RESID 58 (Q): CA 50.272 50.272 53.065 -2.793 RESID 58 (Q): CB 27.154 27.154 30.288 -3.134 RESID 58 (Q): H 7.909 7.909 7.574 0.335 RESID 59 (P): HA 4.436 4.436 4.483 -0.047 RESID 59 (P): C 174.607 174.607 176.386 -1.779 RESID 59 (P): CA 60.055 60.055 62.776 -2.721 RESID 59 (P): CB 29.177 29.177 32.282 -3.105 RESID 60 (V): N 122.695 122.695 120.785 1.910 RESID 60 (V): HA 3.955 3.955 4.168 -0.213 RESID 60 (V): C 172.403 172.403 175.124 -2.721 RESID 60 (V): CA 60.895 60.895 62.631 -1.736 RESID 60 (V): CB 29.642 29.642 32.492 -2.850 RESID 60 (V): H 8.364 8.364 8.237 0.127 RESID 61 (V): N 126.097 126.097 127.289 -1.192 RESID 61 (V): HA 4.300 4.300 4.526 -0.226 RESID 61 (V): C 170.891 170.891 174.039 -3.148 RESID 61 (V): CA 58.814 58.814 60.231 -1.417 RESID 61 (V): CB 31.198 31.198 34.714 -3.516 RESID 61 (V): H 8.023 8.023 8.331 -0.308 RESID 62 (E): N 126.097 126.097 126.680 -0.583 RESID 62 (E): HA 5.159 5.159 5.018 0.141 RESID 62 (E): C 172.252 172.252 175.356 -3.104 RESID 62 (E): CA 51.540 51.540 55.172 -3.632 RESID 62 (E): CB 30.300 30.300 32.529 -2.229 RESID 62 (E): H 8.591 8.591 8.566 0.025 RESID 63 (V): N 120.374 120.374 123.564 -3.190 RESID 63 (V): HA 4.393 4.393 4.548 -0.155 RESID 63 (V): C 171.040 171.040 176.284 -5.244 RESID 63 (V): CA 57.833 57.833 61.180 -3.347 RESID 63 (V): CB 32.577 32.577 32.955 -0.378 RESID 63 (V): H 8.732 8.732 8.849 -0.117 RESID 64 (G): N 109.935 109.935 114.733 -4.798 RESID 64 (G): C 171.656 171.656 174.033 -2.377 RESID 64 (G): CA 41.177 41.177 46.048 -4.871 RESID 64 (G): H 8.259 8.259 8.469 -0.210 RESID 65 (T): N 115.478 115.478 115.410 0.068 RESID 65 (T): HA 4.342 4.342 4.317 0.025 RESID 65 (T): C 170.663 170.663 172.439 -1.776 RESID 65 (T): CA 58.357 58.357 59.944 -1.587 RESID 65 (T): CB 67.923 67.923 71.540 -3.617 RESID 65 (T): H 8.123 8.123 7.704 0.419 RESID 66 (K): N 130.775 130.775 123.573 7.202 RESID 66 (K): HA 2.930 2.930 4.224 -1.294 RESID 66 (K): CA 52.190 52.190 54.819 -2.629 RESID 66 (K): CB 29.690 29.690 32.876 -3.186 RESID 66 (K): H 8.472 8.472 8.190 0.282 RESID 67 (P): HA 4.411 4.411 4.562 -0.151 RESID 67 (P): C 173.211 173.211 176.753 -3.542 RESID 67 (P): CA 59.566 59.566 62.212 -2.646 RESID 67 (P): CB 29.403 29.403 32.459 -3.056 RESID 68 (T): N 111.983 111.983 114.121 -2.138 RESID 68 (T): HA 4.277 4.277 4.271 0.006 RESID 68 (T): C 171.720 171.720 175.615 -3.895 RESID 68 (T): CA 58.193 58.193 63.067 -4.874 RESID 68 (T): CB 67.723 67.723 69.199 -1.476 RESID 68 (T): H 8.091 8.091 8.234 -0.143 RESID 69 (G): N 109.918 109.918 108.769 1.149 RESID 69 (G): C 170.783 170.783 174.555 -3.772 RESID 69 (G): CA 42.056 42.056 44.771 -2.715 RESID 69 (G): H 8.119 8.119 8.095 0.024 RESID 70 (D): N 123.294 123.294 124.020 -0.726 RESID 70 (D): HA 4.549 4.549 4.796 -0.247 RESID 70 (D): C 173.651 173.651 175.085 -1.434 RESID 70 (D): CA 51.861 51.861 54.686 -2.825 RESID 70 (D): CB 37.733 37.733 39.305 -1.572 RESID 70 (D): H 8.444 8.444 8.703 -0.259 RESID 71 (V): N 117.772 117.772 114.031 3.741 RESID 71 (V): HA 4.707 4.707 5.025 -0.318 RESID 71 (V): C 172.992 172.992 174.389 -1.397 RESID 71 (V): CA 57.376 57.376 59.722 -2.346 RESID 71 (V): CB 33.022 33.022 35.760 -2.738 RESID 71 (V): H 8.173 8.173 7.696 0.477 RESID 72 (L): N 123.435 123.435 123.449 -0.014 RESID 72 (L): HA 4.636 4.636 4.546 0.090 RESID 72 (L): C 173.189 173.189 176.234 -3.045 RESID 72 (L): CA 51.207 51.207 54.441 -3.234 RESID 72 (L): CB 41.638 41.638 43.105 -1.467 RESID 72 (L): H 8.859 8.859 8.887 -0.028 RESID 73 (Q): N 119.520 119.520 122.087 -2.567 RESID 73 (Q): HA 5.345 5.345 5.091 0.254 RESID 73 (Q): C 172.249 172.249 175.710 -3.461 RESID 73 (Q): CA 51.333 51.333 54.547 -3.214 RESID 73 (Q): CB 29.770 29.770 31.163 -1.393 RESID 73 (Q): H 9.196 9.196 8.287 0.909 RESID 74 (G): N 113.513 113.513 111.887 1.626 RESID 74 (G): C 169.072 169.072 172.009 -2.937 RESID 74 (G): CA 41.297 41.297 43.826 -2.529 RESID 74 (G): H 9.373 9.373 9.184 0.189 RESID 75 (R): N 122.479 122.479 123.756 -1.277 RESID 75 (R): HA 5.502 5.502 5.351 0.151 RESID 75 (R): C 172.348 172.348 174.013 -1.665 RESID 75 (R): CA 51.758 51.758 55.698 -3.940 RESID 75 (R): CB 31.818 31.818 33.951 -2.133 RESID 75 (R): H 8.615 8.615 8.397 0.218 RESID 76 (A): N 122.346 122.346 128.642 -6.296 RESID 76 (A): HA 4.536 4.536 4.801 -0.265 RESID 76 (A): C 172.704 172.704 174.737 -2.033 RESID 76 (A): CA 49.027 49.027 51.307 -2.280 RESID 76 (A): CB 20.025 20.025 22.974 -2.949 RESID 76 (A): H 8.590 8.590 9.204 -0.614 RESID 77 (T): N 116.961 116.961 116.078 0.883 RESID 77 (T): HA 4.988 4.988 5.153 -0.165 RESID 77 (T): C 172.800 172.800 175.017 -2.217 RESID 77 (T): CA 58.344 58.344 61.077 -2.732 RESID 77 (T): CB 67.712 67.712 70.430 -2.718 RESID 77 (T): H 8.491 8.491 8.311 0.180 RESID 78 (G): N 111.103 111.103 112.610 -1.507 RESID 78 (G): C 172.567 172.567 174.684 -2.117 RESID 78 (G): CA 41.309 41.309 43.464 -2.155 RESID 78 (G): H 8.649 8.649 8.592 0.057 RESID 79 (E): N 123.423 123.423 119.662 3.761 RESID 79 (E): HA 3.996 3.996 4.282 -0.286 RESID 79 (E): C 175.466 175.466 177.313 -1.847 RESID 79 (E): CA 55.459 55.459 58.314 -2.855 RESID 79 (E): CB 26.067 26.067 29.831 -3.764 RESID 79 (E): H 10.375 10.375 8.826 1.549 RESID 80 (E): N 113.846 113.846 117.552 -3.706 RESID 80 (E): HA 4.358 4.358 4.417 -0.059 RESID 80 (E): C 173.293 173.293 176.872 -3.579 RESID 80 (E): CA 51.776 51.776 55.962 -4.186 RESID 80 (E): CB 24.731 24.731 29.593 -4.862 RESID 80 (E): H 7.679 7.679 8.443 -0.764 RESID 81 (G): N 105.493 105.493 109.262 -3.769 RESID 81 (G): C 170.427 170.427 173.799 -3.372 RESID 81 (G): CA 42.612 42.612 45.137 -2.525 RESID 81 (G): H 7.476 7.476 7.713 -0.237 RESID 82 (E): N 122.160 122.160 119.686 2.474 RESID 82 (E): HA 4.954 4.954 4.408 0.546 RESID 82 (E): C 171.004 171.004 174.817 -3.813 RESID 82 (E): CA 51.321 51.321 55.253 -3.932 RESID 82 (E): CB 26.066 26.066 30.866 -4.800 RESID 82 (E): H 9.585 9.585 8.071 1.514 RESID 83 (T): N 114.756 114.756 115.708 -0.952 RESID 83 (T): HA 4.990 4.990 5.155 -0.165 RESID 83 (T): C 170.909 170.909 173.330 -2.421 RESID 83 (T): CA 57.957 57.957 62.222 -4.265 RESID 83 (T): CB 68.271 68.271 71.584 -3.313 RESID 83 (T): H 8.490 8.490 8.407 0.083 RESID 84 (V): N 122.639 122.639 125.286 -2.647 RESID 84 (V): HA 4.655 4.655 4.633 0.022 RESID 84 (V): C 170.962 170.962 173.708 -2.746 RESID 84 (V): CA 58.297 58.297 61.245 -2.948 RESID 84 (V): CB 32.224 32.224 35.219 -2.995 RESID 84 (V): H 9.001 9.001 9.056 -0.055 RESID 85 (L): N 129.903 129.903 127.302 2.601 RESID 85 (L): HA 5.392 5.392 5.504 -0.112 RESID 85 (L): C 172.346 172.346 174.698 -2.352 RESID 85 (L): CA 50.797 50.797 53.300 -2.502 RESID 85 (L): CB 42.515 42.515 46.831 -4.316 RESID 85 (L): H 8.610 8.610 8.830 -0.220 RESID 86 (V): N 122.778 122.778 123.679 -0.901 RESID 86 (V): HA 5.041 5.041 4.814 0.227 RESID 86 (V): C 172.570 172.570 174.350 -1.780 RESID 86 (V): CA 57.200 57.200 61.064 -3.864 RESID 86 (V): CB 32.275 32.275 35.314 -3.039 RESID 86 (V): H 9.228 9.228 9.143 0.085 RESID 87 (E): N 120.437 120.437 125.469 -5.032 RESID 87 (E): HA 5.731 5.731 5.557 0.174 RESID 87 (E): C 172.267 172.267 175.144 -2.877 RESID 87 (E): CA 51.349 51.349 54.593 -3.244 RESID 87 (E): CB 31.124 31.124 33.976 -2.852 RESID 87 (E): H 8.851 8.851 9.148 -0.297 RESID 88 (E): N 118.525 118.525 122.509 -3.984 RESID 88 (E): HA 5.001 5.001 4.798 0.203 RESID 88 (E): CA 49.917 49.917 52.778 -2.861 RESID 88 (E): CB 29.947 29.947 31.864 -1.917 RESID 88 (E): H 8.380 8.380 8.543 -0.163 RESID 89 (P): HA 4.529 4.529 4.293 0.236 RESID 89 (P): C 172.774 172.774 176.658 -3.884 RESID 89 (P): CA 60.381 60.381 63.316 -2.935 RESID 89 (P): CB 29.334 29.334 32.054 -2.720 N HA C CA CB H RESID 3 (E): 2.491 -0.070 -3.258 -2.607 -3.409 0.682 RESID 4 (T): 1.744 0.181 -2.163 -3.500 -0.699 -0.234 RESID 5 (R): 2.833 -0.356 -1.900 -1.433 -4.718 0.152 RESID 6 (T): -1.529 -0.383 -2.104 -2.633 -2.723 -0.091 RESID 7 (I): 0.275 -0.245 -2.731 -1.899 -3.709 -0.147 RESID 8 (S): -0.645 0.126 -2.180 -3.446 -2.858 -0.028 RESID 9 (S): -1.318 -0.165 -1.118 -2.251 -2.467 -0.305 RESID 10 (T): 1.946 -0.335 -2.210 -2.952 -1.877 0.330 RESID 11 (A): 0.981 -0.167 -2.366 -2.374 -2.515 0.309 RESID 12 (Q): 0.878 -0.417 -2.537 -2.602 -2.578 0.453 RESID 13 (E): -1.696 -0.020 -2.788 -2.552 -3.603 -0.356 RESID 14 (R): -1.570 -0.119 -1.766 -1.567 -2.097 -0.513 RESID 15 (V): 2.921 -0.105 -2.650 -1.946 -2.647 0.186 RESID 16 (D): 3.469 -0.081 -1.389 -2.113 -4.580 0.158 RESID 17 (L): 0.991 -0.095 -1.931 -2.639 -2.385 0.451 RESID 18 (E): 1.119 0.186 -2.649 -3.265 -2.763 0.057 RESID 19 (A): -1.219 -0.361 -4.092 -2.163 -4.198 0.260 RESID 20 (V): -0.618 -0.423 -1.820 -2.440 -1.406 -0.272 RESID 21 (R): 0.838 -0.086 -1.925 -1.916 -2.271 0.116 RESID 22 (L): -0.200 -0.107 -2.944 -3.276 -2.427 0.061 RESID 23 (A): -1.023 -0.218 -4.138 -2.266 -3.958 -0.190 RESID 24 (S): -2.562 -0.060 -1.561 -3.304 -2.953 -0.312 RESID 25 (I): 1.267 -0.129 -1.433 -0.924 -0.410 -0.332 RESID 26 (V): 1.413 -0.296 -3.401 -2.206 -2.888 0.137 RESID 27 (D): -0.229 -0.160 -3.509 -2.258 -2.869 0.151 RESID 28 (S): -3.346 -0.108 -2.344 -2.905 -2.976 -0.643 RESID 29 (R): 1.517 0.040 -2.208 -3.597 -1.494 0.023 RESID 30 (L): 1.594 -0.188 -1.651 -2.536 -2.728 0.367 RESID 31 (I): 1.801 -0.065 -2.498 -2.534 -2.354 -0.234 RESID 32 (G): -0.079 ----- -2.625 -3.278 ----- -0.058 RESID 33 (T): -1.777 0.115 -2.021 -2.596 -1.794 0.314 RESID 34 (G): -0.272 ----- -3.131 -2.576 ----- -0.110 RESID 35 (S): -0.336 -0.209 -3.084 -2.760 -3.521 0.116 RESID 36 (V): -2.755 -0.304 -4.490 -1.803 -2.350 0.097 RESID 37 (D): -5.438 0.016 -2.938 -3.803 -2.733 -1.080 RESID 38 (E): -1.123 -0.323 -2.879 -2.562 -3.728 0.130 RESID 39 (D): 1.705 -0.215 -2.489 -1.605 -3.376 -0.447 RESID 40 (F): 0.952 -0.321 -0.390 -1.029 -3.291 0.027 RESID 41 (L): -1.460 -0.793 -2.325 -1.341 -4.094 -0.071 RESID 42 (R): -1.639 -0.318 -1.624 -2.158 -2.717 0.236 RESID 43 (E): -1.680 -0.267 -2.897 -2.455 -3.035 -1.122 RESID 44 (Q): -2.870 -0.231 -3.620 -3.427 -3.973 -0.751 RESID 45 (I): 1.251 0.085 -4.819 -5.211 -2.115 -0.324 RESID 46 (R): 7.579 0.193 -2.505 -4.248 -0.734 -0.334 RESID 47 (D): 2.142 -0.233 -2.485 -2.246 -5.020 0.271 RESID 48 (A): -1.083 -0.125 -2.902 -2.132 -3.833 0.407 RESID 49 (R): -1.494 0.312 -3.745 -3.941 -2.341 -0.517 RESID 50 (Y): 6.191 0.247 -3.563 -2.098 -1.731 -0.314 RESID 51 (A): 4.395 0.009 -3.811 -2.670 -2.140 -0.270 RESID 52 (V): -2.750 -0.416 -1.811 -3.601 -4.469 -0.210 RESID 53 (I): 2.421 0.287 -1.949 -2.532 -3.805 0.485 RESID 54 (R): -0.440 0.085 -1.690 -2.074 -3.064 0.155 RESID 55 (I): 5.064 -0.210 ----- -2.508 -1.415 1.060 RESID 56 (P): ----- -0.110 -2.905 -2.473 -2.963 ----- RESID 57 (G): 0.511 ----- -2.533 -2.124 ----- -0.185 RESID 58 (Q): -1.536 0.079 ----- -2.793 -3.134 0.335 RESID 59 (P): ----- -0.047 -1.779 -2.721 -3.105 ----- RESID 60 (V): 1.910 -0.213 -2.721 -1.736 -2.850 0.127 RESID 61 (V): -1.192 -0.226 -3.148 -1.417 -3.516 -0.308 RESID 62 (E): -0.583 0.141 -3.104 -3.632 -2.229 0.025 RESID 63 (V): -3.190 -0.155 -5.244 -3.347 -0.378 -0.117 RESID 64 (G): -4.798 ----- -2.377 -4.871 ----- -0.210 RESID 65 (T): 0.068 0.025 -1.776 -1.587 -3.617 0.419 RESID 66 (K): 7.202 -1.294 ----- -2.629 -3.186 0.282 RESID 67 (P): ----- -0.151 -3.542 -2.646 -3.056 ----- RESID 68 (T): -2.138 0.006 -3.895 -4.874 -1.476 -0.143 RESID 69 (G): 1.149 ----- -3.772 -2.715 ----- 0.024 RESID 70 (D): -0.726 -0.247 -1.434 -2.825 -1.572 -0.259 RESID 71 (V): 3.741 -0.318 -1.397 -2.346 -2.738 0.477 RESID 72 (L): -0.014 0.090 -3.045 -3.234 -1.467 -0.028 RESID 73 (Q): -2.567 0.254 -3.461 -3.214 -1.393 0.909 RESID 74 (G): 1.626 ----- -2.937 -2.529 ----- 0.189 RESID 75 (R): -1.277 0.151 -1.665 -3.940 -2.133 0.218 RESID 76 (A): -6.296 -0.265 -2.033 -2.280 -2.949 -0.614 RESID 77 (T): 0.883 -0.165 -2.217 -2.732 -2.718 0.180 RESID 78 (G): -1.507 ----- -2.117 -2.155 ----- 0.057 RESID 79 (E): 3.761 -0.286 -1.847 -2.855 -3.764 1.549 RESID 80 (E): -3.706 -0.059 -3.579 -4.186 -4.862 -0.764 RESID 81 (G): -3.769 ----- -3.372 -2.525 ----- -0.237 RESID 82 (E): 2.474 0.546 -3.813 -3.932 -4.800 1.514 RESID 83 (T): -0.952 -0.165 -2.421 -4.265 -3.313 0.083 RESID 84 (V): -2.647 0.022 -2.746 -2.948 -2.995 -0.055 RESID 85 (L): 2.601 -0.112 -2.352 -2.502 -4.316 -0.220 RESID 86 (V): -0.901 0.227 -1.780 -3.864 -3.039 0.085 RESID 87 (E): -5.032 0.174 -2.877 -3.244 -2.852 -0.297 RESID 88 (E): -3.984 0.203 ----- -2.861 -1.917 -0.163 RESID 89 (P): ----- 0.236 -3.884 -2.935 -2.720 ----- DATA CS_STAT_INFO N RMS: 2.641 ppm Count: 84 Average Difference: 0.026 +/- 2.657 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 96 Average Difference: 0.077 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 2.768 ppm Count: 84 Average Difference: 2.623 +/- 0.887 ppm DATA CS_STAT_INFO CA RMS: 2.851 ppm Count: 88 Average Difference: 2.729 +/- 0.830 ppm DATA CS_STAT_INFO CB RMS: 2.989 ppm Count: 80 Average Difference: 2.814 +/- 1.013 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 84 Average Difference: -0.015 +/- 0.445 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.963 115.963 114.330 1.633 RESID 2 (S): HA 4.408 4.408 4.569 -0.161 RESID 2 (S): C 171.788 171.788 173.546 -1.758 RESID 2 (S): CA 55.870 55.870 57.474 -1.604 RESID 2 (S): CB 61.022 61.022 65.088 -4.066 RESID 2 (S): H 8.661 8.661 8.506 0.155 RESID 3 (E): N 122.941 122.941 123.372 -0.431 RESID 3 (E): HA 4.320 4.320 4.263 0.057 RESID 3 (E): C 173.817 173.817 176.076 -2.259 RESID 3 (E): CA 53.954 53.954 57.410 -3.455 RESID 3 (E): CB 26.837 26.837 29.364 -2.527 RESID 3 (E): H 8.706 8.706 8.698 0.008 RESID 4 (T): N 116.182 116.182 118.990 -2.808 RESID 4 (T): HA 4.233 4.233 4.617 -0.384 RESID 4 (T): C 171.719 171.719 174.382 -2.663 RESID 4 (T): CA 59.414 59.414 61.448 -2.034 RESID 4 (T): CB 67.009 67.009 70.784 -3.775 RESID 4 (T): H 8.165 8.165 8.329 -0.164 RESID 5 (R): N 124.184 124.184 124.552 -0.368 RESID 5 (R): HA 4.360 4.360 4.596 -0.236 RESID 5 (R): C 173.520 173.520 175.827 -2.307 RESID 5 (R): CA 53.343 53.343 56.744 -3.401 RESID 5 (R): CB 28.165 28.165 30.828 -2.663 RESID 5 (R): H 8.354 8.354 8.716 -0.362 RESID 6 (T): N 116.652 116.652 114.328 2.324 RESID 6 (T): HA 4.263 4.263 4.584 -0.321 RESID 6 (T): C 171.784 171.784 173.223 -1.439 RESID 6 (T): CA 59.218 59.218 61.233 -2.015 RESID 6 (T): CB 67.213 67.213 69.775 -2.562 RESID 6 (T): H 8.224 8.224 8.112 0.112 RESID 7 (I): N 123.882 123.882 123.602 0.280 RESID 7 (I): HA 4.138 4.138 4.431 -0.293 RESID 7 (I): C 173.572 173.572 176.309 -2.737 RESID 7 (I): CA 58.482 58.482 59.819 -1.337 RESID 7 (I): CB 36.069 36.069 38.261 -2.192 RESID 7 (I): H 8.247 8.247 8.402 -0.155 RESID 8 (S): N 120.287 120.287 122.667 -2.380 RESID 8 (S): HA 4.445 4.445 4.299 0.146 RESID 8 (S): C 171.926 171.926 174.298 -2.372 RESID 8 (S): CA 55.522 55.522 59.146 -3.624 RESID 8 (S): CB 61.073 61.073 64.022 -2.949 RESID 8 (S): H 8.402 8.402 8.511 -0.109 RESID 9 (S): N 118.425 118.425 120.206 -1.781 RESID 9 (S): HA 4.525 4.525 4.764 -0.239 RESID 9 (S): C 172.663 172.663 173.629 -0.966 RESID 9 (S): CA 55.897 55.897 57.952 -2.055 RESID 9 (S): CB 61.375 61.375 63.915 -2.540 RESID 9 (S): H 8.362 8.362 8.630 -0.268 RESID 10 (T): N 115.676 115.676 113.254 2.422 RESID 10 (T): HA 4.232 4.232 4.671 -0.439 RESID 10 (T): C 173.070 173.070 175.087 -2.017 RESID 10 (T): CA 60.318 60.318 62.732 -2.414 RESID 10 (T): CB 67.205 67.205 69.159 -1.954 RESID 10 (T): H 8.274 8.274 8.038 0.236 RESID 11 (A): N 124.726 124.726 124.890 -0.164 RESID 11 (A): HA 3.987 3.987 3.987 -0.000 RESID 11 (A): C 176.825 176.825 179.429 -2.604 RESID 11 (A): CA 52.541 52.541 55.298 -2.757 RESID 11 (A): CB 15.889 15.889 18.228 -2.339 RESID 11 (A): H 8.347 8.347 8.118 0.229 RESID 12 (Q): N 117.915 117.915 118.284 -0.369 RESID 12 (Q): HA 3.789 3.789 4.059 -0.270 RESID 12 (Q): C 174.697 174.697 177.866 -3.169 RESID 12 (Q): CA 55.004 55.004 58.444 -3.440 RESID 12 (Q): CB 26.225 26.225 28.459 -2.234 RESID 12 (Q): H 8.194 8.194 7.831 0.363 RESID 13 (E): N 118.510 118.510 120.533 -2.023 RESID 13 (E): HA 4.103 4.103 4.024 0.079 RESID 13 (E): C 176.192 176.192 178.585 -2.393 RESID 13 (E): CA 56.315 56.315 58.988 -2.673 RESID 13 (E): CB 26.033 26.033 29.661 -3.628 RESID 13 (E): H 7.917 7.917 8.273 -0.356 RESID 14 (R): N 118.193 118.193 118.748 -0.555 RESID 14 (R): HA 3.968 3.968 4.072 -0.104 RESID 14 (R): C 176.764 176.764 178.703 -1.939 RESID 14 (R): CA 57.283 57.283 59.092 -1.809 RESID 14 (R): CB 27.237 27.237 29.547 -2.310 RESID 14 (R): H 7.907 7.907 8.183 -0.276 RESID 15 (V): N 117.991 117.991 118.983 -0.992 RESID 15 (V): HA 3.903 3.903 3.812 0.091 RESID 15 (V): C 174.922 174.922 177.955 -3.033 RESID 15 (V): CA 62.831 62.831 65.940 -3.109 RESID 15 (V): CB 28.723 28.723 31.509 -2.787 RESID 15 (V): H 7.658 7.658 7.716 -0.058 RESID 16 (D): N 124.314 124.314 120.921 3.393 RESID 16 (D): HA 4.316 4.316 4.447 -0.131 RESID 16 (D): C 176.462 176.462 178.095 -1.633 RESID 16 (D): CA 55.326 55.326 57.157 -1.831 RESID 16 (D): CB 36.669 36.669 41.006 -4.337 RESID 16 (D): H 8.291 8.291 7.607 0.684 RESID 17 (L): N 120.212 120.212 119.550 0.662 RESID 17 (L): HA 4.054 4.054 4.080 -0.026 RESID 17 (L): C 177.171 177.171 178.673 -1.502 RESID 17 (L): CA 54.980 54.980 58.208 -3.228 RESID 17 (L): CB 38.845 38.845 42.103 -3.259 RESID 17 (L): H 8.172 8.172 7.504 0.668 RESID 18 (E): N 120.587 120.587 119.866 0.721 RESID 18 (E): HA 4.193 4.193 3.960 0.233 RESID 18 (E): C 175.997 175.997 178.692 -2.695 RESID 18 (E): CA 56.102 56.102 59.430 -3.328 RESID 18 (E): CB 26.072 26.072 28.840 -2.768 RESID 18 (E): H 7.876 7.876 8.057 -0.181 RESID 19 (A): N 121.800 121.800 122.639 -0.839 RESID 19 (A): HA 3.791 3.791 4.150 -0.359 RESID 19 (A): C 175.708 175.708 179.626 -3.918 RESID 19 (A): CA 52.852 52.852 54.861 -2.009 RESID 19 (A): CB 14.154 14.154 18.317 -4.163 RESID 19 (A): H 7.792 7.792 7.467 0.325 RESID 20 (V): N 118.680 118.680 119.242 -0.562 RESID 20 (V): HA 3.300 3.300 3.567 -0.267 RESID 20 (V): C 176.276 176.276 177.832 -1.556 RESID 20 (V): CA 63.807 63.807 66.570 -2.763 RESID 20 (V): CB 29.551 29.551 31.577 -2.026 RESID 20 (V): H 7.712 7.712 7.628 0.084 RESID 21 (R): N 121.935 121.935 120.668 1.267 RESID 21 (R): HA 3.995 3.995 4.069 -0.074 RESID 21 (R): C 176.828 176.828 178.499 -1.671 RESID 21 (R): CA 56.660 56.660 58.456 -1.796 RESID 21 (R): CB 27.290 27.290 29.548 -2.258 RESID 21 (R): H 8.444 8.444 8.309 0.135 RESID 22 (L): N 119.327 119.327 119.595 -0.268 RESID 22 (L): HA 3.995 3.995 4.092 -0.097 RESID 22 (L): C 175.664 175.664 178.578 -2.914 RESID 22 (L): CA 54.868 54.868 58.146 -3.278 RESID 22 (L): CB 39.135 39.135 41.554 -2.419 RESID 22 (L): H 8.248 8.248 7.945 0.303 RESID 23 (A): N 121.202 121.202 122.398 -1.196 RESID 23 (A): HA 3.735 3.735 3.937 -0.202 RESID 23 (A): C 175.492 175.492 179.577 -4.085 RESID 23 (A): CA 53.069 53.069 55.461 -2.392 RESID 23 (A): CB 14.067 14.067 17.963 -3.896 RESID 23 (A): H 8.392 8.392 8.678 -0.286 RESID 24 (S): N 112.377 112.377 115.101 -2.724 RESID 24 (S): HA 4.214 4.214 4.286 -0.072 RESID 24 (S): C 174.773 174.773 176.426 -1.653 RESID 24 (S): CA 59.258 59.258 62.446 -3.188 RESID 24 (S): CB 60.149 60.149 63.063 -2.914 RESID 24 (S): H 7.690 7.690 8.110 -0.420 RESID 25 (I): N 123.886 123.886 122.554 1.332 RESID 25 (I): HA 3.842 3.842 3.968 -0.126 RESID 25 (I): C 176.487 176.487 178.153 -1.666 RESID 25 (I): CA 61.993 61.993 62.295 -0.302 RESID 25 (I): CB 35.932 35.932 36.379 -0.447 RESID 25 (I): H 7.837 7.837 8.113 -0.276 RESID 26 (V): N 122.538 122.538 122.242 0.296 RESID 26 (V): HA 3.388 3.388 3.590 -0.202 RESID 26 (V): C 174.624 174.624 177.916 -3.292 RESID 26 (V): CA 64.915 64.915 67.672 -2.757 RESID 26 (V): CB 27.895 27.895 31.514 -3.619 RESID 26 (V): H 8.804 8.804 8.806 -0.002 RESID 27 (D): N 120.433 120.433 120.670 -0.237 RESID 27 (D): HA 4.164 4.164 4.331 -0.167 RESID 27 (D): C 174.966 174.966 179.015 -4.049 RESID 27 (D): CA 55.329 55.329 57.807 -2.478 RESID 27 (D): CB 37.854 37.854 39.947 -2.093 RESID 27 (D): H 8.719 8.719 8.709 0.010 RESID 28 (S): N 112.397 112.397 115.580 -3.183 RESID 28 (S): HA 4.073 4.073 4.243 -0.170 RESID 28 (S): C 174.405 174.405 176.642 -2.237 RESID 28 (S): CA 59.115 59.115 61.794 -2.679 RESID 28 (S): CB 60.125 60.125 63.124 -2.999 RESID 28 (S): H 7.599 7.599 8.240 -0.641 RESID 29 (R): N 123.945 123.945 122.537 1.408 RESID 29 (R): HA 4.027 4.027 4.008 0.019 RESID 29 (R): C 175.902 175.902 178.030 -2.128 RESID 29 (R): CA 54.274 54.274 57.784 -3.510 RESID 29 (R): CB 27.740 27.740 29.146 -1.406 RESID 29 (R): H 7.769 7.769 7.802 -0.033 RESID 30 (L): N 121.580 121.580 120.784 0.796 RESID 30 (L): HA 3.749 3.749 3.995 -0.246 RESID 30 (L): C 177.474 177.474 179.656 -2.182 RESID 30 (L): CA 55.313 55.313 57.908 -2.595 RESID 30 (L): CB 39.029 39.029 41.889 -2.860 RESID 30 (L): H 8.665 8.665 8.461 0.204 RESID 31 (I): N 119.330 119.330 117.902 1.428 RESID 31 (I): HA 3.691 3.691 3.805 -0.114 RESID 31 (I): C 175.341 175.341 177.789 -2.448 RESID 31 (I): CA 61.512 61.512 64.103 -2.591 RESID 31 (I): CB 35.567 35.567 37.807 -2.240 RESID 31 (I): H 8.226 8.226 8.544 -0.318 RESID 32 (G): N 106.092 106.092 105.948 0.144 RESID 32 (G): C 172.413 172.413 175.186 -2.773 RESID 32 (G): CA 43.497 43.497 46.737 -3.240 RESID 32 (G): H 7.767 7.767 7.672 0.095 RESID 33 (T): N 110.966 110.966 113.192 -2.226 RESID 33 (T): HA 4.455 4.455 4.365 0.090 RESID 33 (T): C 172.714 172.714 174.908 -2.194 RESID 33 (T): CA 60.032 60.032 62.816 -2.784 RESID 33 (T): CB 68.287 68.287 70.148 -1.861 RESID 33 (T): H 8.102 8.102 7.844 0.258 RESID 34 (G): N 110.320 110.320 110.862 -0.542 RESID 34 (G): C 170.505 170.505 173.681 -3.176 RESID 34 (G): CA 42.583 42.583 45.142 -2.559 RESID 34 (G): H 8.072 8.072 8.239 -0.167 RESID 35 (S): N 112.944 112.944 114.857 -1.913 RESID 35 (S): HA 4.385 4.385 4.803 -0.418 RESID 35 (S): C 169.537 169.537 172.753 -3.216 RESID 35 (S): CA 54.794 54.794 58.017 -3.223 RESID 35 (S): CB 62.029 62.029 66.105 -4.076 RESID 35 (S): H 7.719 7.719 7.654 0.065 RESID 36 (V): N 118.566 118.566 122.912 -4.346 RESID 36 (V): HA 4.033 4.033 4.122 -0.089 RESID 36 (V): C 169.876 169.876 174.533 -4.657 RESID 36 (V): CA 58.565 58.565 61.688 -3.123 RESID 36 (V): CB 30.952 30.952 32.821 -1.869 RESID 36 (V): H 8.490 8.490 8.871 -0.381 RESID 37 (D): N 121.640 121.640 124.144 -2.504 RESID 37 (D): HA 4.802 4.802 4.927 -0.125 RESID 37 (D): C 172.806 172.806 176.306 -3.500 RESID 37 (D): CA 49.043 49.043 52.876 -3.833 RESID 37 (D): CB 40.206 40.206 44.241 -4.035 RESID 37 (D): H 7.195 7.195 8.415 -1.220 RESID 38 (E): N 120.018 120.018 121.281 -1.263 RESID 38 (E): HA 3.657 3.657 3.897 -0.240 RESID 38 (E): C 174.753 174.753 177.709 -2.956 RESID 38 (E): CA 57.492 57.492 60.502 -3.010 RESID 38 (E): CB 26.079 26.079 29.801 -3.722 RESID 38 (E): H 8.908 8.908 8.944 -0.036 RESID 39 (D): N 118.668 118.668 117.459 1.209 RESID 39 (D): HA 4.246 4.246 4.473 -0.227 RESID 39 (D): C 175.393 175.393 177.540 -2.147 RESID 39 (D): CA 54.864 54.864 56.334 -1.470 RESID 39 (D): CB 36.970 36.970 40.531 -3.561 RESID 39 (D): H 8.242 8.242 8.657 -0.415 RESID 40 (F): N 119.851 119.851 118.278 1.573 RESID 40 (F): HA 4.204 4.204 4.445 -0.241 RESID 40 (F): C 174.929 174.929 175.735 -0.806 RESID 40 (F): CA 58.171 58.171 59.784 -1.613 RESID 40 (F): CB 36.833 36.833 40.172 -3.339 RESID 40 (F): H 8.037 8.037 7.730 0.307 RESID 41 (L): N 117.882 117.882 116.877 1.005 RESID 41 (L): HA 3.522 3.522 4.110 -0.588 RESID 41 (L): C 175.938 175.938 179.099 -3.161 RESID 41 (L): CA 54.860 54.860 56.242 -1.382 RESID 41 (L): CB 39.231 39.231 42.606 -3.375 RESID 41 (L): H 7.816 7.816 7.761 0.055 RESID 42 (R): N 118.360 118.360 118.718 -0.358 RESID 42 (R): HA 3.740 3.740 3.995 -0.255 RESID 42 (R): C 175.435 175.435 177.147 -1.712 RESID 42 (R): CA 56.971 56.971 58.998 -2.027 RESID 42 (R): CB 27.264 27.264 29.850 -2.586 RESID 42 (R): H 8.540 8.540 7.970 0.570 RESID 43 (E): N 114.947 114.947 116.922 -1.975 RESID 43 (E): HA 4.050 4.050 4.237 -0.187 RESID 43 (E): C 174.518 174.518 177.916 -3.398 RESID 43 (E): CA 54.571 54.571 57.762 -3.191 RESID 43 (E): CB 26.041 26.041 29.238 -3.197 RESID 43 (E): H 7.223 7.223 8.376 -1.153 RESID 44 (Q): N 114.109 114.109 118.244 -4.135 RESID 44 (Q): HA 4.106 4.106 4.269 -0.163 RESID 44 (Q): C 173.777 173.777 178.028 -4.251 RESID 44 (Q): CA 52.181 52.181 56.559 -4.378 RESID 44 (Q): CB 25.870 25.870 29.121 -3.251 RESID 44 (Q): H 7.372 7.372 8.075 -0.703 RESID 45 (I): N 117.470 117.470 115.233 2.237 RESID 45 (I): HA 3.948 3.948 3.583 0.365 RESID 45 (I): C 172.305 172.305 177.206 -4.901 RESID 45 (I): CA 58.505 58.505 64.561 -6.056 RESID 45 (I): CB 35.700 35.700 37.369 -1.669 RESID 45 (I): H 7.235 7.235 7.348 -0.113 RESID 46 (R): N 122.996 122.996 115.147 7.849 RESID 46 (R): HA 4.190 4.190 3.893 0.297 RESID 46 (R): C 172.992 172.992 175.392 -2.400 RESID 46 (R): CA 53.761 53.761 58.047 -4.286 RESID 46 (R): CB 27.952 27.952 28.976 -1.024 RESID 46 (R): H 8.336 8.336 8.458 -0.122 RESID 47 (D): N 118.676 118.676 115.193 3.483 RESID 47 (D): HA 4.448 4.448 4.599 -0.151 RESID 47 (D): C 172.520 172.520 175.104 -2.584 RESID 47 (D): CA 51.890 51.890 54.229 -2.339 RESID 47 (D): CB 37.657 37.657 42.297 -4.640 RESID 47 (D): H 8.313 8.313 7.921 0.392 RESID 48 (A): N 120.922 120.922 123.131 -2.209 RESID 48 (A): HA 4.369 4.369 4.400 -0.031 RESID 48 (A): C 174.295 174.295 177.656 -3.361 RESID 48 (A): CA 49.637 49.637 52.037 -2.400 RESID 48 (A): CB 16.214 16.214 19.592 -3.378 RESID 48 (A): H 7.824 7.824 7.782 0.042 RESID 49 (R): N 118.644 118.644 122.240 -3.596 RESID 49 (R): HA 4.342 4.342 3.953 0.389 RESID 49 (R): C 172.504 172.504 176.212 -3.708 RESID 49 (R): CA 53.909 53.909 57.874 -3.965 RESID 49 (R): CB 28.343 28.343 30.453 -2.110 RESID 49 (R): H 7.911 7.911 8.887 -0.976 RESID 50 (Y): N 119.470 119.470 114.270 5.200 RESID 50 (Y): HA 5.291 5.291 4.967 0.324 RESID 50 (Y): C 170.470 170.470 174.200 -3.730 RESID 50 (Y): CA 53.268 53.268 55.330 -2.062 RESID 50 (Y): CB 39.513 39.513 40.203 -0.690 RESID 50 (Y): H 7.639 7.639 7.992 -0.353 RESID 51 (A): N 127.418 127.418 125.542 1.876 RESID 51 (A): HA 5.221 5.221 5.149 0.072 RESID 51 (A): C 171.328 171.328 175.402 -4.074 RESID 51 (A): CA 47.433 47.433 50.460 -3.027 RESID 51 (A): CB 20.312 20.312 21.481 -1.169 RESID 51 (A): H 8.222 8.222 8.745 -0.523 RESID 52 (V): N 117.832 117.832 121.627 -3.795 RESID 52 (V): HA 4.667 4.667 5.004 -0.337 RESID 52 (V): C 172.436 172.436 174.118 -1.682 RESID 52 (V): CA 57.757 57.757 61.666 -3.909 RESID 52 (V): CB 32.103 32.103 36.675 -4.572 RESID 52 (V): H 8.753 8.753 9.061 -0.308 RESID 53 (I): N 128.027 128.027 124.853 3.174 RESID 53 (I): HA 4.842 4.842 4.869 -0.027 RESID 53 (I): C 172.110 172.110 174.638 -2.528 RESID 53 (I): CA 56.753 56.753 59.103 -2.350 RESID 53 (I): CB 37.159 37.159 41.833 -4.674 RESID 53 (I): H 9.261 9.261 9.038 0.223 RESID 54 (R): N 127.885 127.885 126.757 1.128 RESID 54 (R): HA 4.753 4.753 4.674 0.079 RESID 54 (R): C 172.285 172.285 174.379 -2.094 RESID 54 (R): CA 52.260 52.260 55.223 -2.963 RESID 54 (R): CB 27.892 27.892 31.628 -3.736 RESID 54 (R): H 8.686 8.686 9.041 -0.355 RESID 55 (I): N 129.907 129.907 124.293 5.614 RESID 55 (I): HA 4.153 4.153 4.440 -0.287 RESID 55 (I): CA 55.595 55.595 58.119 -2.524 RESID 55 (I): CB 37.613 37.613 39.855 -2.241 RESID 55 (I): H 9.292 9.292 8.516 0.776 RESID 56 (P): HA 4.192 4.192 4.406 -0.214 RESID 56 (P): C 174.787 174.787 177.806 -3.019 RESID 56 (P): CA 61.734 61.734 64.134 -2.400 RESID 56 (P): CB 28.913 28.913 31.757 -2.844 RESID 57 (G): N 111.828 111.828 110.864 0.964 RESID 57 (G): C 171.039 171.039 173.669 -2.630 RESID 57 (G): CA 42.817 42.817 44.897 -2.079 RESID 57 (G): H 8.708 8.708 8.712 -0.004 RESID 58 (Q): N 118.457 118.457 119.947 -1.490 RESID 58 (Q): HA 4.900 4.900 4.818 0.082 RESID 58 (Q): CA 50.272 50.272 52.995 -2.724 RESID 58 (Q): CB 27.154 27.154 30.153 -2.999 RESID 58 (Q): H 7.909 7.909 7.564 0.345 RESID 59 (P): HA 4.436 4.436 4.452 -0.016 RESID 59 (P): C 174.607 174.607 177.189 -2.582 RESID 59 (P): CA 60.055 60.055 62.941 -2.886 RESID 59 (P): CB 29.177 29.177 32.105 -2.928 RESID 60 (V): N 122.695 122.695 121.412 1.283 RESID 60 (V): HA 3.955 3.955 3.849 0.106 RESID 60 (V): C 172.403 172.403 175.883 -3.480 RESID 60 (V): CA 60.895 60.895 63.281 -2.386 RESID 60 (V): CB 29.642 29.642 32.530 -2.888 RESID 60 (V): H 8.364 8.364 8.208 0.156 RESID 61 (V): N 126.097 126.097 129.137 -3.040 RESID 61 (V): HA 4.300 4.300 4.345 -0.045 RESID 61 (V): C 170.891 170.891 174.329 -3.438 RESID 61 (V): CA 58.814 58.814 61.932 -3.118 RESID 61 (V): CB 31.198 31.198 34.982 -3.784 RESID 61 (V): H 8.023 8.023 8.346 -0.323 RESID 62 (E): N 126.097 126.097 125.811 0.286 RESID 62 (E): HA 5.159 5.159 5.035 0.124 RESID 62 (E): C 172.252 172.252 175.320 -3.068 RESID 62 (E): CA 51.540 51.540 55.154 -3.614 RESID 62 (E): CB 30.300 30.300 32.927 -2.627 RESID 62 (E): H 8.591 8.591 8.461 0.130 RESID 63 (V): N 120.374 120.374 123.222 -2.848 RESID 63 (V): HA 4.393 4.393 4.252 0.141 RESID 63 (V): C 171.040 171.040 176.802 -5.762 RESID 63 (V): CA 57.833 57.833 61.107 -3.274 RESID 63 (V): CB 32.577 32.577 32.663 -0.086 RESID 63 (V): H 8.732 8.732 8.877 -0.145 RESID 64 (G): N 109.935 109.935 113.964 -4.029 RESID 64 (G): C 171.656 171.656 174.013 -2.357 RESID 64 (G): CA 41.177 41.177 45.937 -4.760 RESID 64 (G): H 8.259 8.259 8.449 -0.190 RESID 65 (T): N 115.478 115.478 115.466 0.012 RESID 65 (T): HA 4.342 4.342 4.300 0.042 RESID 65 (T): C 170.663 170.663 171.869 -1.206 RESID 65 (T): CA 58.357 58.357 60.102 -1.745 RESID 65 (T): CB 67.923 67.923 71.548 -3.625 RESID 65 (T): H 8.123 8.123 7.535 0.588 RESID 66 (K): N 130.775 130.775 124.418 6.357 RESID 66 (K): HA 2.930 2.930 4.174 -1.244 RESID 66 (K): CA 52.190 52.190 54.324 -2.134 RESID 66 (K): CB 29.690 29.690 32.743 -3.053 RESID 66 (K): H 8.472 8.472 8.281 0.191 RESID 67 (P): HA 4.411 4.411 4.656 -0.245 RESID 67 (P): C 173.211 173.211 177.053 -3.842 RESID 67 (P): CA 59.566 59.566 62.548 -2.982 RESID 67 (P): CB 29.403 29.403 32.710 -3.307 RESID 68 (T): N 111.983 111.983 114.574 -2.591 RESID 68 (T): HA 4.277 4.277 4.265 0.012 RESID 68 (T): C 171.720 171.720 175.660 -3.940 RESID 68 (T): CA 58.193 58.193 62.751 -4.558 RESID 68 (T): CB 67.723 67.723 69.245 -1.522 RESID 68 (T): H 8.091 8.091 8.046 0.045 RESID 69 (G): N 109.918 109.918 108.445 1.473 RESID 69 (G): C 170.783 170.783 174.398 -3.615 RESID 69 (G): CA 42.056 42.056 44.706 -2.651 RESID 69 (G): H 8.119 8.119 8.001 0.118 RESID 70 (D): N 123.294 123.294 125.015 -1.721 RESID 70 (D): HA 4.549 4.549 4.850 -0.301 RESID 70 (D): C 173.651 173.651 175.132 -1.481 RESID 70 (D): CA 51.861 51.861 54.890 -3.029 RESID 70 (D): CB 37.733 37.733 39.157 -1.425 RESID 70 (D): H 8.444 8.444 8.752 -0.308 RESID 71 (V): N 117.772 117.772 113.568 4.204 RESID 71 (V): HA 4.707 4.707 5.164 -0.457 RESID 71 (V): C 172.992 172.992 174.266 -1.274 RESID 71 (V): CA 57.376 57.376 59.000 -1.624 RESID 71 (V): CB 33.022 33.022 35.688 -2.666 RESID 71 (V): H 8.173 8.173 7.741 0.432 RESID 72 (L): N 123.435 123.435 123.383 0.052 RESID 72 (L): HA 4.636 4.636 4.614 0.022 RESID 72 (L): C 173.189 173.189 176.042 -2.853 RESID 72 (L): CA 51.207 51.207 54.270 -3.063 RESID 72 (L): CB 41.638 41.638 43.028 -1.390 RESID 72 (L): H 8.859 8.859 8.903 -0.044 RESID 73 (Q): N 119.520 119.520 122.824 -3.304 RESID 73 (Q): HA 5.345 5.345 5.080 0.265 RESID 73 (Q): C 172.249 172.249 175.758 -3.509 RESID 73 (Q): CA 51.333 51.333 54.602 -3.269 RESID 73 (Q): CB 29.770 29.770 30.693 -0.923 RESID 73 (Q): H 9.196 9.196 8.678 0.518 RESID 74 (G): N 113.513 113.513 112.043 1.470 RESID 74 (G): C 169.072 169.072 172.098 -3.026 RESID 74 (G): CA 41.297 41.297 44.134 -2.837 RESID 74 (G): H 9.373 9.373 9.115 0.258 RESID 75 (R): N 122.479 122.479 123.985 -1.506 RESID 75 (R): HA 5.502 5.502 5.292 0.210 RESID 75 (R): C 172.348 172.348 174.001 -1.653 RESID 75 (R): CA 51.758 51.758 55.760 -4.002 RESID 75 (R): CB 31.818 31.818 33.927 -2.109 RESID 75 (R): H 8.615 8.615 7.953 0.662 RESID 76 (A): N 122.346 122.346 128.981 -6.635 RESID 76 (A): HA 4.536 4.536 4.784 -0.248 RESID 76 (A): C 172.704 172.704 174.974 -2.270 RESID 76 (A): CA 49.027 49.027 51.410 -2.383 RESID 76 (A): CB 20.025 20.025 22.701 -2.676 RESID 76 (A): H 8.590 8.590 9.053 -0.463 RESID 77 (T): N 116.961 116.961 115.496 1.465 RESID 77 (T): HA 4.988 4.988 4.977 0.011 RESID 77 (T): C 172.800 172.800 174.545 -1.745 RESID 77 (T): CA 58.344 58.344 61.406 -3.062 RESID 77 (T): CB 67.712 67.712 70.923 -3.211 RESID 77 (T): H 8.491 8.491 8.276 0.215 RESID 78 (G): N 111.103 111.103 113.703 -2.600 RESID 78 (G): C 172.567 172.567 175.078 -2.511 RESID 78 (G): CA 41.309 41.309 44.461 -3.152 RESID 78 (G): H 8.649 8.649 9.234 -0.585 RESID 79 (E): N 123.423 123.423 121.057 2.366 RESID 79 (E): HA 3.996 3.996 4.072 -0.076 RESID 79 (E): C 175.466 175.466 177.738 -2.272 RESID 79 (E): CA 55.459 55.459 58.949 -3.490 RESID 79 (E): CB 26.067 26.067 29.726 -3.659 RESID 79 (E): H 10.375 10.375 9.090 1.285 RESID 80 (E): N 113.846 113.846 116.915 -3.069 RESID 80 (E): HA 4.358 4.358 4.315 0.043 RESID 80 (E): C 173.293 173.293 177.105 -3.812 RESID 80 (E): CA 51.776 51.776 55.954 -4.178 RESID 80 (E): CB 24.731 24.731 29.615 -4.884 RESID 80 (E): H 7.679 7.679 8.189 -0.510 RESID 81 (G): N 105.493 105.493 108.593 -3.100 RESID 81 (G): C 170.427 170.427 174.199 -3.772 RESID 81 (G): CA 42.612 42.612 45.257 -2.645 RESID 81 (G): H 7.476 7.476 7.921 -0.445 RESID 82 (E): N 122.160 122.160 119.535 2.625 RESID 82 (E): HA 4.954 4.954 4.373 0.581 RESID 82 (E): C 171.004 171.004 175.770 -4.766 RESID 82 (E): CA 51.321 51.321 55.016 -3.695 RESID 82 (E): CB 26.066 26.066 31.359 -5.293 RESID 82 (E): H 9.585 9.585 7.880 1.705 RESID 83 (T): N 114.756 114.756 115.328 -0.572 RESID 83 (T): HA 4.990 4.990 5.009 -0.019 RESID 83 (T): C 170.909 170.909 173.108 -2.199 RESID 83 (T): CA 57.957 57.957 61.910 -3.953 RESID 83 (T): CB 68.271 68.271 71.544 -3.273 RESID 83 (T): H 8.490 8.490 8.077 0.413 RESID 84 (V): N 122.639 122.639 126.967 -4.328 RESID 84 (V): HA 4.655 4.655 4.831 -0.176 RESID 84 (V): C 170.962 170.962 174.170 -3.208 RESID 84 (V): CA 58.297 58.297 61.619 -3.322 RESID 84 (V): CB 32.224 32.224 33.717 -1.493 RESID 84 (V): H 9.001 9.001 8.932 0.069 RESID 85 (L): N 129.903 129.903 127.776 2.127 RESID 85 (L): HA 5.392 5.392 5.506 -0.114 RESID 85 (L): C 172.346 172.346 174.685 -2.339 RESID 85 (L): CA 50.797 50.797 53.375 -2.578 RESID 85 (L): CB 42.515 42.515 46.905 -4.390 RESID 85 (L): H 8.610 8.610 9.049 -0.439 RESID 86 (V): N 122.778 122.778 123.641 -0.863 RESID 86 (V): HA 5.041 5.041 4.945 0.096 RESID 86 (V): C 172.570 172.570 174.569 -1.999 RESID 86 (V): CA 57.200 57.200 60.836 -3.635 RESID 86 (V): CB 32.275 32.275 34.904 -2.629 RESID 86 (V): H 9.228 9.228 9.083 0.145 RESID 87 (E): N 120.437 120.437 125.990 -5.553 RESID 87 (E): HA 5.731 5.731 5.531 0.200 RESID 87 (E): C 172.267 172.267 174.990 -2.723 RESID 87 (E): CA 51.349 51.349 54.570 -3.221 RESID 87 (E): CB 31.124 31.124 33.653 -2.529 RESID 87 (E): H 8.851 8.851 9.247 -0.396 RESID 88 (E): N 118.525 118.525 122.703 -4.178 RESID 88 (E): HA 5.001 5.001 4.791 0.210 RESID 88 (E): CA 49.917 49.917 53.026 -3.110 RESID 88 (E): CB 29.947 29.947 33.118 -3.171 RESID 88 (E): H 8.380 8.380 8.651 -0.271 RESID 89 (P): HA 4.529 4.529 4.440 0.089 RESID 89 (P): C 172.774 172.774 176.752 -3.978 RESID 89 (P): CA 60.381 60.381 63.050 -2.669 RESID 89 (P): CB 29.334 29.334 32.153 -2.819 N HA C CA CB H RESID 3 (E): -0.431 0.057 -2.259 -3.455 -2.527 0.008 RESID 4 (T): -2.808 -0.384 -2.663 -2.034 -3.775 -0.164 RESID 5 (R): -0.368 -0.236 -2.307 -3.401 -2.663 -0.362 RESID 6 (T): 2.324 -0.321 -1.439 -2.015 -2.562 0.112 RESID 7 (I): 0.280 -0.293 -2.737 -1.337 -2.192 -0.155 RESID 8 (S): -2.380 0.146 -2.372 -3.624 -2.949 -0.109 RESID 9 (S): -1.781 -0.239 -0.966 -2.055 -2.540 -0.268 RESID 10 (T): 2.422 -0.439 -2.017 -2.414 -1.954 0.236 RESID 11 (A): -0.164 -0.000 -2.604 -2.757 -2.339 0.229 RESID 12 (Q): -0.369 -0.270 -3.169 -3.440 -2.234 0.363 RESID 13 (E): -2.023 0.079 -2.393 -2.673 -3.628 -0.356 RESID 14 (R): -0.555 -0.104 -1.939 -1.809 -2.310 -0.276 RESID 15 (V): -0.992 0.091 -3.033 -3.109 -2.787 -0.058 RESID 16 (D): 3.393 -0.131 -1.633 -1.831 -4.337 0.684 RESID 17 (L): 0.662 -0.026 -1.502 -3.228 -3.259 0.668 RESID 18 (E): 0.721 0.233 -2.695 -3.328 -2.768 -0.181 RESID 19 (A): -0.839 -0.359 -3.918 -2.009 -4.163 0.325 RESID 20 (V): -0.562 -0.267 -1.556 -2.763 -2.026 0.084 RESID 21 (R): 1.267 -0.074 -1.671 -1.796 -2.258 0.135 RESID 22 (L): -0.268 -0.097 -2.914 -3.278 -2.419 0.303 RESID 23 (A): -1.196 -0.202 -4.085 -2.392 -3.896 -0.286 RESID 24 (S): -2.724 -0.072 -1.653 -3.188 -2.914 -0.420 RESID 25 (I): 1.332 -0.126 -1.666 -0.302 -0.447 -0.276 RESID 26 (V): 0.296 -0.202 -3.292 -2.757 -3.619 -0.002 RESID 27 (D): -0.237 -0.167 -4.049 -2.478 -2.093 0.010 RESID 28 (S): -3.183 -0.170 -2.237 -2.679 -2.999 -0.641 RESID 29 (R): 1.408 0.019 -2.128 -3.510 -1.406 -0.033 RESID 30 (L): 0.796 -0.246 -2.182 -2.595 -2.860 0.204 RESID 31 (I): 1.428 -0.114 -2.448 -2.591 -2.240 -0.318 RESID 32 (G): 0.144 ----- -2.773 -3.240 ----- 0.095 RESID 33 (T): -2.226 0.090 -2.194 -2.784 -1.861 0.258 RESID 34 (G): -0.542 ----- -3.176 -2.559 ----- -0.167 RESID 35 (S): -1.913 -0.418 -3.216 -3.223 -4.076 0.065 RESID 36 (V): -4.346 -0.089 -4.657 -3.123 -1.869 -0.381 RESID 37 (D): -2.504 -0.125 -3.500 -3.833 -4.035 -1.220 RESID 38 (E): -1.263 -0.240 -2.956 -3.010 -3.722 -0.036 RESID 39 (D): 1.209 -0.227 -2.147 -1.470 -3.561 -0.415 RESID 40 (F): 1.573 -0.241 -0.806 -1.613 -3.339 0.307 RESID 41 (L): 1.005 -0.588 -3.161 -1.382 -3.375 0.055 RESID 42 (R): -0.358 -0.255 -1.712 -2.027 -2.586 0.570 RESID 43 (E): -1.975 -0.187 -3.398 -3.191 -3.197 -1.153 RESID 44 (Q): -4.135 -0.163 -4.251 -4.378 -3.251 -0.703 RESID 45 (I): 2.237 0.365 -4.901 -6.056 -1.669 -0.113 RESID 46 (R): 7.849 0.297 -2.400 -4.286 -1.024 -0.122 RESID 47 (D): 3.483 -0.151 -2.584 -2.339 -4.640 0.392 RESID 48 (A): -2.209 -0.031 -3.361 -2.400 -3.378 0.042 RESID 49 (R): -3.596 0.389 -3.708 -3.965 -2.110 -0.976 RESID 50 (Y): 5.200 0.324 -3.730 -2.062 -0.690 -0.353 RESID 51 (A): 1.876 0.072 -4.074 -3.027 -1.169 -0.523 RESID 52 (V): -3.795 -0.337 -1.682 -3.909 -4.572 -0.308 RESID 53 (I): 3.174 -0.027 -2.528 -2.350 -4.674 0.223 RESID 54 (R): 1.128 0.079 -2.094 -2.963 -3.736 -0.355 RESID 55 (I): 5.614 -0.287 ----- -2.524 -2.241 0.776 RESID 56 (P): ----- -0.214 -3.019 -2.400 -2.844 ----- RESID 57 (G): 0.964 ----- -2.630 -2.079 ----- -0.004 RESID 58 (Q): -1.490 0.082 ----- -2.724 -2.999 0.345 RESID 59 (P): ----- -0.016 -2.582 -2.886 -2.928 ----- RESID 60 (V): 1.283 0.106 -3.480 -2.386 -2.888 0.156 RESID 61 (V): -3.040 -0.045 -3.438 -3.118 -3.784 -0.323 RESID 62 (E): 0.286 0.124 -3.068 -3.614 -2.627 0.130 RESID 63 (V): -2.848 0.141 -5.762 -3.274 -0.086 -0.145 RESID 64 (G): -4.029 ----- -2.357 -4.760 ----- -0.190 RESID 65 (T): 0.012 0.042 -1.206 -1.745 -3.625 0.588 RESID 66 (K): 6.357 -1.244 ----- -2.134 -3.053 0.191 RESID 67 (P): ----- -0.245 -3.842 -2.982 -3.307 ----- RESID 68 (T): -2.591 0.012 -3.940 -4.558 -1.522 0.045 RESID 69 (G): 1.473 ----- -3.615 -2.651 ----- 0.118 RESID 70 (D): -1.721 -0.301 -1.481 -3.029 -1.425 -0.308 RESID 71 (V): 4.204 -0.457 -1.274 -1.624 -2.666 0.432 RESID 72 (L): 0.052 0.022 -2.853 -3.063 -1.390 -0.044 RESID 73 (Q): -3.304 0.265 -3.509 -3.269 -0.923 0.518 RESID 74 (G): 1.470 ----- -3.026 -2.837 ----- 0.258 RESID 75 (R): -1.506 0.210 -1.653 -4.002 -2.109 0.662 RESID 76 (A): -6.635 -0.248 -2.270 -2.383 -2.676 -0.463 RESID 77 (T): 1.465 0.011 -1.745 -3.062 -3.211 0.215 RESID 78 (G): -2.600 ----- -2.511 -3.152 ----- -0.585 RESID 79 (E): 2.366 -0.076 -2.272 -3.490 -3.659 1.285 RESID 80 (E): -3.069 0.043 -3.812 -4.178 -4.884 -0.510 RESID 81 (G): -3.100 ----- -3.772 -2.645 ----- -0.445 RESID 82 (E): 2.625 0.581 -4.766 -3.695 -5.293 1.705 RESID 83 (T): -0.572 -0.019 -2.199 -3.953 -3.273 0.413 RESID 84 (V): -4.328 -0.176 -3.208 -3.322 -1.493 0.069 RESID 85 (L): 2.127 -0.114 -2.339 -2.578 -4.390 -0.439 RESID 86 (V): -0.863 0.096 -1.999 -3.635 -2.629 0.145 RESID 87 (E): -5.553 0.200 -2.723 -3.221 -2.529 -0.396 RESID 88 (E): -4.178 0.210 ----- -3.110 -3.171 -0.271 RESID 89 (P): ----- 0.089 -3.978 -2.669 -2.819 ----- DATA CS_STAT_INFO N RMS: 2.682 ppm Count: 84 Average Difference: 0.286 +/- 2.683 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 96 Average Difference: 0.055 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 2.909 ppm Count: 84 Average Difference: 2.746 +/- 0.968 ppm DATA CS_STAT_INFO CA RMS: 2.994 ppm Count: 88 Average Difference: 2.868 +/- 0.865 ppm DATA CS_STAT_INFO CB RMS: 3.002 ppm Count: 80 Average Difference: 2.815 +/- 1.050 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 84 Average Difference: 0.015 +/- 0.458 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.963 115.963 115.388 0.575 RESID 2 (S): HA 4.408 4.408 4.584 -0.176 RESID 2 (S): C 171.788 171.788 173.693 -1.905 RESID 2 (S): CA 55.870 55.870 58.041 -2.171 RESID 2 (S): CB 61.022 61.022 64.361 -3.339 RESID 2 (S): H 8.661 8.661 8.362 0.299 RESID 3 (E): N 122.941 122.941 121.035 1.906 RESID 3 (E): HA 4.320 4.320 4.498 -0.178 RESID 3 (E): C 173.817 173.817 175.548 -1.731 RESID 3 (E): CA 53.954 53.954 56.036 -2.082 RESID 3 (E): CB 26.837 26.837 31.732 -4.895 RESID 3 (E): H 8.706 8.706 8.526 0.180 RESID 4 (T): N 116.182 116.182 117.069 -0.887 RESID 4 (T): HA 4.233 4.233 4.490 -0.257 RESID 4 (T): C 171.719 171.719 174.502 -2.783 RESID 4 (T): CA 59.414 59.414 62.794 -3.381 RESID 4 (T): CB 67.009 67.009 68.399 -1.390 RESID 4 (T): H 8.165 8.165 8.477 -0.312 RESID 5 (R): N 124.184 124.184 124.716 -0.532 RESID 5 (R): HA 4.360 4.360 4.655 -0.295 RESID 5 (R): C 173.520 173.520 174.554 -1.034 RESID 5 (R): CA 53.343 53.343 55.346 -2.003 RESID 5 (R): CB 28.165 28.165 30.574 -2.409 RESID 5 (R): H 8.354 8.354 8.732 -0.378 RESID 6 (T): N 116.652 116.652 116.783 -0.131 RESID 6 (T): HA 4.263 4.263 4.592 -0.329 RESID 6 (T): C 171.784 171.784 173.963 -2.179 RESID 6 (T): CA 59.218 59.218 62.518 -3.300 RESID 6 (T): CB 67.213 67.213 69.392 -2.179 RESID 6 (T): H 8.224 8.224 8.277 -0.053 RESID 7 (I): N 123.882 123.882 123.541 0.341 RESID 7 (I): HA 4.138 4.138 4.269 -0.131 RESID 7 (I): C 173.572 173.572 176.286 -2.714 RESID 7 (I): CA 58.482 58.482 60.458 -1.976 RESID 7 (I): CB 36.069 36.069 40.515 -4.446 RESID 7 (I): H 8.247 8.247 8.223 0.024 RESID 8 (S): N 120.287 120.287 120.544 -0.257 RESID 8 (S): HA 4.445 4.445 4.581 -0.136 RESID 8 (S): C 171.926 171.926 174.867 -2.941 RESID 8 (S): CA 55.522 55.522 57.844 -2.322 RESID 8 (S): CB 61.073 61.073 62.798 -1.725 RESID 8 (S): H 8.402 8.402 8.582 -0.180 RESID 9 (S): N 118.425 118.425 118.342 0.083 RESID 9 (S): HA 4.525 4.525 4.300 0.225 RESID 9 (S): C 172.663 172.663 174.696 -2.033 RESID 9 (S): CA 55.897 55.897 59.389 -3.492 RESID 9 (S): CB 61.375 61.375 62.195 -0.820 RESID 9 (S): H 8.362 8.362 8.112 0.250 RESID 10 (T): N 115.676 115.676 112.027 3.649 RESID 10 (T): HA 4.232 4.232 4.454 -0.222 RESID 10 (T): C 173.070 173.070 175.723 -2.653 RESID 10 (T): CA 60.318 60.318 62.589 -2.271 RESID 10 (T): CB 67.205 67.205 69.310 -2.105 RESID 10 (T): H 8.274 8.274 7.984 0.290 RESID 11 (A): N 124.726 124.726 124.352 0.374 RESID 11 (A): HA 3.987 3.987 4.148 -0.161 RESID 11 (A): C 176.825 176.825 179.457 -2.632 RESID 11 (A): CA 52.541 52.541 55.020 -2.479 RESID 11 (A): CB 15.889 15.889 18.268 -2.379 RESID 11 (A): H 8.347 8.347 8.194 0.152 RESID 12 (Q): N 117.915 117.915 117.354 0.561 RESID 12 (Q): HA 3.789 3.789 4.130 -0.341 RESID 12 (Q): C 174.697 174.697 177.497 -2.800 RESID 12 (Q): CA 55.004 55.004 57.804 -2.800 RESID 12 (Q): CB 26.225 26.225 28.680 -2.455 RESID 12 (Q): H 8.194 8.194 8.234 -0.040 RESID 13 (E): N 118.510 118.510 119.296 -0.786 RESID 13 (E): HA 4.103 4.103 4.125 -0.022 RESID 13 (E): C 176.192 176.192 179.237 -3.045 RESID 13 (E): CA 56.315 56.315 58.866 -2.551 RESID 13 (E): CB 26.033 26.033 29.763 -3.730 RESID 13 (E): H 7.917 7.917 7.761 0.156 RESID 14 (R): N 118.193 118.193 119.569 -1.376 RESID 14 (R): HA 3.968 3.968 4.077 -0.109 RESID 14 (R): C 176.764 176.764 178.554 -1.790 RESID 14 (R): CA 57.283 57.283 59.071 -1.788 RESID 14 (R): CB 27.237 27.237 29.600 -2.363 RESID 14 (R): H 7.907 7.907 8.314 -0.407 RESID 15 (V): N 117.991 117.991 114.446 3.545 RESID 15 (V): HA 3.903 3.903 3.872 0.031 RESID 15 (V): C 174.922 174.922 177.427 -2.505 RESID 15 (V): CA 62.831 62.831 64.610 -1.779 RESID 15 (V): CB 28.723 28.723 31.264 -2.541 RESID 15 (V): H 7.658 7.658 7.366 0.292 RESID 16 (D): N 124.314 124.314 121.139 3.175 RESID 16 (D): HA 4.316 4.316 4.434 -0.118 RESID 16 (D): C 176.462 176.462 178.035 -1.573 RESID 16 (D): CA 55.326 55.326 57.487 -2.161 RESID 16 (D): CB 36.669 36.669 41.320 -4.651 RESID 16 (D): H 8.291 8.291 8.218 0.073 RESID 17 (L): N 120.212 120.212 119.571 0.641 RESID 17 (L): HA 4.054 4.054 4.149 -0.095 RESID 17 (L): C 177.171 177.171 179.080 -1.909 RESID 17 (L): CA 54.980 54.980 57.600 -2.620 RESID 17 (L): CB 38.845 38.845 41.260 -2.415 RESID 17 (L): H 8.172 8.172 7.564 0.608 RESID 18 (E): N 120.587 120.587 118.880 1.707 RESID 18 (E): HA 4.193 4.193 3.920 0.273 RESID 18 (E): C 175.997 175.997 178.678 -2.681 RESID 18 (E): CA 56.102 56.102 59.570 -3.468 RESID 18 (E): CB 26.072 26.072 28.744 -2.672 RESID 18 (E): H 7.876 7.876 7.873 0.003 RESID 19 (A): N 121.800 121.800 122.879 -1.079 RESID 19 (A): HA 3.791 3.791 4.093 -0.302 RESID 19 (A): C 175.708 175.708 179.633 -3.925 RESID 19 (A): CA 52.852 52.852 55.013 -2.161 RESID 19 (A): CB 14.154 14.154 18.469 -4.315 RESID 19 (A): H 7.792 7.792 7.460 0.332 RESID 20 (V): N 118.680 118.680 119.149 -0.469 RESID 20 (V): HA 3.300 3.300 3.683 -0.383 RESID 20 (V): C 176.276 176.276 178.066 -1.790 RESID 20 (V): CA 63.807 63.807 66.327 -2.520 RESID 20 (V): CB 29.551 29.551 30.974 -1.423 RESID 20 (V): H 7.712 7.712 7.953 -0.241 RESID 21 (R): N 121.935 121.935 121.064 0.871 RESID 21 (R): HA 3.995 3.995 4.069 -0.074 RESID 21 (R): C 176.828 176.828 178.767 -1.939 RESID 21 (R): CA 56.660 56.660 58.695 -2.035 RESID 21 (R): CB 27.290 27.290 29.625 -2.335 RESID 21 (R): H 8.444 8.444 8.427 0.017 RESID 22 (L): N 119.327 119.327 119.502 -0.175 RESID 22 (L): HA 3.995 3.995 4.105 -0.110 RESID 22 (L): C 175.664 175.664 178.615 -2.951 RESID 22 (L): CA 54.868 54.868 58.151 -3.283 RESID 22 (L): CB 39.135 39.135 41.553 -2.418 RESID 22 (L): H 8.248 8.248 8.299 -0.051 RESID 23 (A): N 121.202 121.202 122.347 -1.145 RESID 23 (A): HA 3.735 3.735 3.927 -0.192 RESID 23 (A): C 175.492 175.492 179.427 -3.935 RESID 23 (A): CA 53.069 53.069 55.304 -2.235 RESID 23 (A): CB 14.067 14.067 17.957 -3.890 RESID 23 (A): H 8.392 8.392 8.626 -0.234 RESID 24 (S): N 112.377 112.377 115.081 -2.704 RESID 24 (S): HA 4.214 4.214 4.305 -0.091 RESID 24 (S): C 174.773 174.773 176.430 -1.657 RESID 24 (S): CA 59.258 59.258 62.326 -3.068 RESID 24 (S): CB 60.149 60.149 63.097 -2.948 RESID 24 (S): H 7.690 7.690 8.080 -0.390 RESID 25 (I): N 123.886 123.886 122.751 1.135 RESID 25 (I): HA 3.842 3.842 3.996 -0.154 RESID 25 (I): C 176.487 176.487 178.168 -1.681 RESID 25 (I): CA 61.993 61.993 62.099 -0.106 RESID 25 (I): CB 35.932 35.932 36.372 -0.440 RESID 25 (I): H 7.837 7.837 8.222 -0.385 RESID 26 (V): N 122.538 122.538 122.267 0.271 RESID 26 (V): HA 3.388 3.388 3.553 -0.165 RESID 26 (V): C 174.624 174.624 177.929 -3.305 RESID 26 (V): CA 64.915 64.915 67.588 -2.673 RESID 26 (V): CB 27.895 27.895 31.470 -3.575 RESID 26 (V): H 8.804 8.804 8.771 0.033 RESID 27 (D): N 120.433 120.433 120.775 -0.342 RESID 27 (D): HA 4.164 4.164 4.332 -0.168 RESID 27 (D): C 174.966 174.966 179.018 -4.052 RESID 27 (D): CA 55.329 55.329 57.781 -2.452 RESID 27 (D): CB 37.854 37.854 39.938 -2.084 RESID 27 (D): H 8.719 8.719 8.639 0.080 RESID 28 (S): N 112.397 112.397 115.885 -3.488 RESID 28 (S): HA 4.073 4.073 4.214 -0.141 RESID 28 (S): C 174.405 174.405 176.685 -2.280 RESID 28 (S): CA 59.115 59.115 61.932 -2.817 RESID 28 (S): CB 60.125 60.125 63.114 -2.990 RESID 28 (S): H 7.599 7.599 8.437 -0.838 RESID 29 (R): N 123.945 123.945 122.341 1.604 RESID 29 (R): HA 4.027 4.027 4.022 0.005 RESID 29 (R): C 175.902 175.902 178.133 -2.231 RESID 29 (R): CA 54.274 54.274 57.883 -3.608 RESID 29 (R): CB 27.740 27.740 29.257 -1.517 RESID 29 (R): H 7.769 7.769 7.772 -0.003 RESID 30 (L): N 121.580 121.580 120.535 1.045 RESID 30 (L): HA 3.749 3.749 3.997 -0.248 RESID 30 (L): C 177.474 177.474 179.660 -2.186 RESID 30 (L): CA 55.313 55.313 57.849 -2.536 RESID 30 (L): CB 39.029 39.029 41.832 -2.803 RESID 30 (L): H 8.665 8.665 8.385 0.280 RESID 31 (I): N 119.330 119.330 118.269 1.061 RESID 31 (I): HA 3.691 3.691 3.803 -0.112 RESID 31 (I): C 175.341 175.341 177.906 -2.565 RESID 31 (I): CA 61.512 61.512 64.142 -2.631 RESID 31 (I): CB 35.567 35.567 37.823 -2.256 RESID 31 (I): H 8.226 8.226 8.503 -0.277 RESID 32 (G): N 106.092 106.092 106.105 -0.013 RESID 32 (G): C 172.413 172.413 175.224 -2.811 RESID 32 (G): CA 43.497 43.497 46.839 -3.342 RESID 32 (G): H 7.767 7.767 7.837 -0.070 RESID 33 (T): N 110.966 110.966 112.855 -1.889 RESID 33 (T): HA 4.455 4.455 4.368 0.087 RESID 33 (T): C 172.714 172.714 174.897 -2.183 RESID 33 (T): CA 60.032 60.032 62.842 -2.809 RESID 33 (T): CB 68.287 68.287 70.105 -1.818 RESID 33 (T): H 8.102 8.102 7.881 0.221 RESID 34 (G): N 110.320 110.320 111.014 -0.694 RESID 34 (G): C 170.505 170.505 173.589 -3.084 RESID 34 (G): CA 42.583 42.583 45.099 -2.516 RESID 34 (G): H 8.072 8.072 8.146 -0.074 RESID 35 (S): N 112.944 112.944 115.487 -2.543 RESID 35 (S): HA 4.385 4.385 4.893 -0.508 RESID 35 (S): C 169.537 169.537 172.497 -2.960 RESID 35 (S): CA 54.794 54.794 57.887 -3.093 RESID 35 (S): CB 62.029 62.029 66.257 -4.228 RESID 35 (S): H 7.719 7.719 7.702 0.017 RESID 36 (V): N 118.566 118.566 121.648 -3.082 RESID 36 (V): HA 4.033 4.033 4.229 -0.196 RESID 36 (V): C 169.876 169.876 173.736 -3.860 RESID 36 (V): CA 58.565 58.565 60.050 -1.485 RESID 36 (V): CB 30.952 30.952 33.325 -2.373 RESID 36 (V): H 8.490 8.490 8.162 0.328 RESID 37 (D): N 121.640 121.640 124.983 -3.343 RESID 37 (D): HA 4.802 4.802 4.931 -0.129 RESID 37 (D): C 172.806 172.806 176.432 -3.626 RESID 37 (D): CA 49.043 49.043 52.957 -3.914 RESID 37 (D): CB 40.206 40.206 44.282 -4.076 RESID 37 (D): H 7.195 7.195 8.325 -1.129 RESID 38 (E): N 120.018 120.018 121.465 -1.447 RESID 38 (E): HA 3.657 3.657 3.884 -0.227 RESID 38 (E): C 174.753 174.753 177.574 -2.821 RESID 38 (E): CA 57.492 57.492 60.355 -2.863 RESID 38 (E): CB 26.079 26.079 29.776 -3.697 RESID 38 (E): H 8.908 8.908 8.931 -0.023 RESID 39 (D): N 118.668 118.668 117.551 1.117 RESID 39 (D): HA 4.246 4.246 4.491 -0.245 RESID 39 (D): C 175.393 175.393 177.535 -2.142 RESID 39 (D): CA 54.864 54.864 56.260 -1.396 RESID 39 (D): CB 36.970 36.970 40.531 -3.561 RESID 39 (D): H 8.242 8.242 8.584 -0.342 RESID 40 (F): N 119.851 119.851 118.189 1.662 RESID 40 (F): HA 4.204 4.204 4.410 -0.206 RESID 40 (F): C 174.929 174.929 176.497 -1.568 RESID 40 (F): CA 58.171 58.171 60.622 -2.451 RESID 40 (F): CB 36.833 36.833 40.040 -3.207 RESID 40 (F): H 8.037 8.037 7.865 0.172 RESID 41 (L): N 117.882 117.882 117.845 0.037 RESID 41 (L): HA 3.522 3.522 4.269 -0.747 RESID 41 (L): C 175.938 175.938 178.782 -2.844 RESID 41 (L): CA 54.860 54.860 56.882 -2.022 RESID 41 (L): CB 39.231 39.231 42.447 -3.216 RESID 41 (L): H 7.816 7.816 7.712 0.104 RESID 42 (R): N 118.360 118.360 118.837 -0.477 RESID 42 (R): HA 3.740 3.740 4.001 -0.261 RESID 42 (R): C 175.435 175.435 176.925 -1.490 RESID 42 (R): CA 56.971 56.971 58.997 -2.026 RESID 42 (R): CB 27.264 27.264 29.945 -2.681 RESID 42 (R): H 8.540 8.540 8.050 0.490 RESID 43 (E): N 114.947 114.947 116.600 -1.653 RESID 43 (E): HA 4.050 4.050 4.227 -0.177 RESID 43 (E): C 174.518 174.518 177.299 -2.781 RESID 43 (E): CA 54.571 54.571 57.440 -2.869 RESID 43 (E): CB 26.041 26.041 29.247 -3.206 RESID 43 (E): H 7.223 7.223 8.259 -1.036 RESID 44 (Q): N 114.109 114.109 117.087 -2.978 RESID 44 (Q): HA 4.106 4.106 4.367 -0.261 RESID 44 (Q): C 173.777 173.777 177.739 -3.962 RESID 44 (Q): CA 52.181 52.181 55.682 -3.501 RESID 44 (Q): CB 25.870 25.870 30.032 -4.162 RESID 44 (Q): H 7.372 7.372 8.014 -0.642 RESID 45 (I): N 117.470 117.470 114.999 2.471 RESID 45 (I): HA 3.948 3.948 3.811 0.137 RESID 45 (I): C 172.305 172.305 176.200 -3.895 RESID 45 (I): CA 58.505 58.505 63.495 -4.990 RESID 45 (I): CB 35.700 35.700 37.778 -2.078 RESID 45 (I): H 7.235 7.235 7.328 -0.093 RESID 46 (R): N 122.996 122.996 114.790 8.206 RESID 46 (R): HA 4.190 4.190 3.893 0.297 RESID 46 (R): C 172.992 172.992 175.206 -2.214 RESID 46 (R): CA 53.761 53.761 57.811 -4.050 RESID 46 (R): CB 27.952 27.952 27.851 0.101 RESID 46 (R): H 8.336 8.336 8.311 0.025 RESID 47 (D): N 118.676 118.676 114.259 4.417 RESID 47 (D): HA 4.448 4.448 4.511 -0.063 RESID 47 (D): C 172.520 172.520 174.651 -2.131 RESID 47 (D): CA 51.890 51.890 54.369 -2.479 RESID 47 (D): CB 37.657 37.657 41.238 -3.581 RESID 47 (D): H 8.313 8.313 7.904 0.409 RESID 48 (A): N 120.922 120.922 123.327 -2.405 RESID 48 (A): HA 4.369 4.369 4.274 0.095 RESID 48 (A): C 174.295 174.295 177.802 -3.507 RESID 48 (A): CA 49.637 49.637 52.682 -3.045 RESID 48 (A): CB 16.214 16.214 19.298 -3.084 RESID 48 (A): H 7.824 7.824 7.656 0.168 RESID 49 (R): N 118.644 118.644 123.635 -4.991 RESID 49 (R): HA 4.342 4.342 3.873 0.469 RESID 49 (R): C 172.504 172.504 176.236 -3.732 RESID 49 (R): CA 53.909 53.909 58.559 -4.650 RESID 49 (R): CB 28.343 28.343 30.474 -2.131 RESID 49 (R): H 7.911 7.911 8.448 -0.537 RESID 50 (Y): N 119.470 119.470 113.942 5.528 RESID 50 (Y): HA 5.291 5.291 5.077 0.214 RESID 50 (Y): C 170.470 170.470 174.327 -3.857 RESID 50 (Y): CA 53.268 53.268 55.016 -1.748 RESID 50 (Y): CB 39.513 39.513 40.386 -0.873 RESID 50 (Y): H 7.639 7.639 8.035 -0.396 RESID 51 (A): N 127.418 127.418 125.915 1.503 RESID 51 (A): HA 5.221 5.221 5.182 0.039 RESID 51 (A): C 171.328 171.328 175.458 -4.130 RESID 51 (A): CA 47.433 47.433 50.264 -2.831 RESID 51 (A): CB 20.312 20.312 21.474 -1.162 RESID 51 (A): H 8.222 8.222 8.798 -0.576 RESID 52 (V): N 117.832 117.832 121.668 -3.836 RESID 52 (V): HA 4.667 4.667 5.150 -0.483 RESID 52 (V): C 172.436 172.436 174.339 -1.903 RESID 52 (V): CA 57.757 57.757 60.638 -2.881 RESID 52 (V): CB 32.103 32.103 36.242 -4.139 RESID 52 (V): H 8.753 8.753 9.067 -0.314 RESID 53 (I): N 128.027 128.027 125.578 2.449 RESID 53 (I): HA 4.842 4.842 4.626 0.216 RESID 53 (I): C 172.110 172.110 174.584 -2.474 RESID 53 (I): CA 56.753 56.753 59.189 -2.436 RESID 53 (I): CB 37.159 37.159 40.206 -3.047 RESID 53 (I): H 9.261 9.261 9.002 0.259 RESID 54 (R): N 127.885 127.885 126.393 1.492 RESID 54 (R): HA 4.753 4.753 4.663 0.090 RESID 54 (R): C 172.285 172.285 174.517 -2.232 RESID 54 (R): CA 52.260 52.260 53.925 -1.665 RESID 54 (R): CB 27.892 27.892 30.527 -2.635 RESID 54 (R): H 8.686 8.686 8.927 -0.241 RESID 55 (I): N 129.907 129.907 123.547 6.360 RESID 55 (I): HA 4.153 4.153 4.370 -0.217 RESID 55 (I): CA 55.595 55.595 58.456 -2.861 RESID 55 (I): CB 37.613 37.613 38.900 -1.286 RESID 55 (I): H 9.292 9.292 8.234 1.058 RESID 56 (P): HA 4.192 4.192 4.400 -0.208 RESID 56 (P): C 174.787 174.787 177.767 -2.980 RESID 56 (P): CA 61.734 61.734 63.968 -2.234 RESID 56 (P): CB 28.913 28.913 31.686 -2.773 RESID 57 (G): N 111.828 111.828 111.306 0.522 RESID 57 (G): C 171.039 171.039 173.652 -2.613 RESID 57 (G): CA 42.817 42.817 44.886 -2.069 RESID 57 (G): H 8.708 8.708 8.720 -0.012 RESID 58 (Q): N 118.457 118.457 119.737 -1.280 RESID 58 (Q): HA 4.900 4.900 4.850 0.050 RESID 58 (Q): CA 50.272 50.272 52.938 -2.666 RESID 58 (Q): CB 27.154 27.154 29.821 -2.667 RESID 58 (Q): H 7.909 7.909 7.569 0.340 RESID 59 (P): HA 4.436 4.436 4.425 0.011 RESID 59 (P): C 174.607 174.607 176.462 -1.855 RESID 59 (P): CA 60.055 60.055 62.847 -2.792 RESID 59 (P): CB 29.177 29.177 32.252 -3.075 RESID 60 (V): N 122.695 122.695 121.601 1.094 RESID 60 (V): HA 3.955 3.955 4.001 -0.046 RESID 60 (V): C 172.403 172.403 175.754 -3.351 RESID 60 (V): CA 60.895 60.895 63.038 -2.143 RESID 60 (V): CB 29.642 29.642 32.576 -2.934 RESID 60 (V): H 8.364 8.364 8.230 0.134 RESID 61 (V): N 126.097 126.097 129.182 -3.085 RESID 61 (V): HA 4.300 4.300 4.308 -0.008 RESID 61 (V): C 170.891 170.891 174.605 -3.714 RESID 61 (V): CA 58.814 58.814 61.983 -3.169 RESID 61 (V): CB 31.198 31.198 34.531 -3.333 RESID 61 (V): H 8.023 8.023 8.302 -0.279 RESID 62 (E): N 126.097 126.097 125.768 0.329 RESID 62 (E): HA 5.159 5.159 4.934 0.225 RESID 62 (E): C 172.252 172.252 175.352 -3.100 RESID 62 (E): CA 51.540 51.540 55.126 -3.586 RESID 62 (E): CB 30.300 30.300 32.105 -1.805 RESID 62 (E): H 8.591 8.591 8.472 0.119 RESID 63 (V): N 120.374 120.374 123.731 -3.357 RESID 63 (V): HA 4.393 4.393 4.298 0.095 RESID 63 (V): C 171.040 171.040 176.701 -5.661 RESID 63 (V): CA 57.833 57.833 62.563 -4.730 RESID 63 (V): CB 32.577 32.577 32.249 0.328 RESID 63 (V): H 8.732 8.732 8.902 -0.170 RESID 64 (G): N 109.935 109.935 115.278 -5.343 RESID 64 (G): C 171.656 171.656 174.017 -2.361 RESID 64 (G): CA 41.177 41.177 45.840 -4.663 RESID 64 (G): H 8.259 8.259 8.371 -0.112 RESID 65 (T): N 115.478 115.478 115.505 -0.027 RESID 65 (T): HA 4.342 4.342 4.340 0.002 RESID 65 (T): C 170.663 170.663 171.881 -1.218 RESID 65 (T): CA 58.357 58.357 60.132 -1.775 RESID 65 (T): CB 67.923 67.923 71.601 -3.678 RESID 65 (T): H 8.123 8.123 7.627 0.496 RESID 66 (K): N 130.775 130.775 123.722 7.053 RESID 66 (K): HA 2.930 2.930 4.206 -1.276 RESID 66 (K): CA 52.190 52.190 53.918 -1.728 RESID 66 (K): CB 29.690 29.690 32.810 -3.120 RESID 66 (K): H 8.472 8.472 8.290 0.182 RESID 67 (P): HA 4.411 4.411 4.550 -0.139 RESID 67 (P): C 173.211 173.211 176.960 -3.749 RESID 67 (P): CA 59.566 59.566 62.403 -2.837 RESID 67 (P): CB 29.403 29.403 32.678 -3.276 RESID 68 (T): N 111.983 111.983 115.219 -3.236 RESID 68 (T): HA 4.277 4.277 4.243 0.034 RESID 68 (T): C 171.720 171.720 175.609 -3.889 RESID 68 (T): CA 58.193 58.193 62.865 -4.672 RESID 68 (T): CB 67.723 67.723 69.223 -1.500 RESID 68 (T): H 8.091 8.091 8.119 -0.028 RESID 69 (G): N 109.918 109.918 108.841 1.077 RESID 69 (G): C 170.783 170.783 174.376 -3.593 RESID 69 (G): CA 42.056 42.056 44.738 -2.682 RESID 69 (G): H 8.119 8.119 8.038 0.081 RESID 70 (D): N 123.294 123.294 125.161 -1.867 RESID 70 (D): HA 4.549 4.549 4.870 -0.321 RESID 70 (D): C 173.651 173.651 175.167 -1.516 RESID 70 (D): CA 51.861 51.861 54.730 -2.869 RESID 70 (D): CB 37.733 37.733 39.630 -1.897 RESID 70 (D): H 8.444 8.444 8.702 -0.258 RESID 71 (V): N 117.772 117.772 115.043 2.729 RESID 71 (V): HA 4.707 4.707 5.121 -0.414 RESID 71 (V): C 172.992 172.992 174.321 -1.329 RESID 71 (V): CA 57.376 57.376 58.908 -1.532 RESID 71 (V): CB 33.022 33.022 35.473 -2.451 RESID 71 (V): H 8.173 8.173 7.905 0.268 RESID 72 (L): N 123.435 123.435 122.588 0.847 RESID 72 (L): HA 4.636 4.636 4.601 0.035 RESID 72 (L): C 173.189 173.189 175.954 -2.765 RESID 72 (L): CA 51.207 51.207 53.942 -2.735 RESID 72 (L): CB 41.638 41.638 42.996 -1.359 RESID 72 (L): H 8.859 8.859 8.938 -0.079 RESID 73 (Q): N 119.520 119.520 123.044 -3.524 RESID 73 (Q): HA 5.345 5.345 5.132 0.213 RESID 73 (Q): C 172.249 172.249 175.963 -3.714 RESID 73 (Q): CA 51.333 51.333 54.612 -3.279 RESID 73 (Q): CB 29.770 29.770 30.508 -0.738 RESID 73 (Q): H 9.196 9.196 8.309 0.887 RESID 74 (G): N 113.513 113.513 112.023 1.490 RESID 74 (G): C 169.072 169.072 172.067 -2.995 RESID 74 (G): CA 41.297 41.297 43.926 -2.629 RESID 74 (G): H 9.373 9.373 9.059 0.314 RESID 75 (R): N 122.479 122.479 123.611 -1.132 RESID 75 (R): HA 5.502 5.502 5.286 0.216 RESID 75 (R): C 172.348 172.348 174.017 -1.669 RESID 75 (R): CA 51.758 51.758 55.784 -4.026 RESID 75 (R): CB 31.818 31.818 33.858 -2.040 RESID 75 (R): H 8.615 8.615 8.249 0.366 RESID 76 (A): N 122.346 122.346 127.780 -5.434 RESID 76 (A): HA 4.536 4.536 4.757 -0.221 RESID 76 (A): C 172.704 172.704 174.925 -2.221 RESID 76 (A): CA 49.027 49.027 51.244 -2.217 RESID 76 (A): CB 20.025 20.025 22.727 -2.702 RESID 76 (A): H 8.590 8.590 9.067 -0.477 RESID 77 (T): N 116.961 116.961 115.235 1.726 RESID 77 (T): HA 4.988 4.988 5.001 -0.013 RESID 77 (T): C 172.800 172.800 174.450 -1.650 RESID 77 (T): CA 58.344 58.344 61.852 -3.508 RESID 77 (T): CB 67.712 67.712 71.271 -3.559 RESID 77 (T): H 8.491 8.491 8.254 0.237 RESID 78 (G): N 111.103 111.103 112.679 -1.576 RESID 78 (G): C 172.567 172.567 175.006 -2.439 RESID 78 (G): CA 41.309 41.309 43.940 -2.631 RESID 78 (G): H 8.649 8.649 9.441 -0.792 RESID 79 (E): N 123.423 123.423 120.021 3.402 RESID 79 (E): HA 3.996 3.996 4.191 -0.195 RESID 79 (E): C 175.466 175.466 177.418 -1.952 RESID 79 (E): CA 55.459 55.459 58.307 -2.848 RESID 79 (E): CB 26.067 26.067 29.724 -3.657 RESID 79 (E): H 10.375 10.375 9.042 1.333 RESID 80 (E): N 113.846 113.846 117.292 -3.446 RESID 80 (E): HA 4.358 4.358 4.414 -0.056 RESID 80 (E): C 173.293 173.293 177.017 -3.724 RESID 80 (E): CA 51.776 51.776 55.706 -3.930 RESID 80 (E): CB 24.731 24.731 29.337 -4.606 RESID 80 (E): H 7.679 7.679 7.852 -0.173 RESID 81 (G): N 105.493 105.493 109.059 -3.566 RESID 81 (G): C 170.427 170.427 174.318 -3.891 RESID 81 (G): CA 42.612 42.612 45.337 -2.725 RESID 81 (G): H 7.476 7.476 8.060 -0.584 RESID 82 (E): N 122.160 122.160 118.870 3.290 RESID 82 (E): HA 4.954 4.954 4.454 0.500 RESID 82 (E): C 171.004 171.004 175.461 -4.457 RESID 82 (E): CA 51.321 51.321 54.805 -3.484 RESID 82 (E): CB 26.066 26.066 31.323 -5.256 RESID 82 (E): H 9.585 9.585 7.858 1.727 RESID 83 (T): N 114.756 114.756 115.155 -0.399 RESID 83 (T): HA 4.990 4.990 5.120 -0.130 RESID 83 (T): C 170.909 170.909 173.034 -2.125 RESID 83 (T): CA 57.957 57.957 61.522 -3.565 RESID 83 (T): CB 68.271 68.271 71.350 -3.079 RESID 83 (T): H 8.490 8.490 7.764 0.726 RESID 84 (V): N 122.639 122.639 126.625 -3.986 RESID 84 (V): HA 4.655 4.655 4.801 -0.146 RESID 84 (V): C 170.962 170.962 174.115 -3.153 RESID 84 (V): CA 58.297 58.297 61.264 -2.967 RESID 84 (V): CB 32.224 32.224 33.535 -1.311 RESID 84 (V): H 9.001 9.001 8.765 0.236 RESID 85 (L): N 129.903 129.903 128.883 1.020 RESID 85 (L): HA 5.392 5.392 5.424 -0.032 RESID 85 (L): C 172.346 172.346 174.568 -2.222 RESID 85 (L): CA 50.797 50.797 53.214 -2.417 RESID 85 (L): CB 42.515 42.515 46.764 -4.249 RESID 85 (L): H 8.610 8.610 8.978 -0.368 RESID 86 (V): N 122.778 122.778 124.266 -1.488 RESID 86 (V): HA 5.041 5.041 4.882 0.159 RESID 86 (V): C 172.570 172.570 174.618 -2.048 RESID 86 (V): CA 57.200 57.200 61.240 -4.040 RESID 86 (V): CB 32.275 32.275 34.856 -2.581 RESID 86 (V): H 9.228 9.228 9.009 0.219 RESID 87 (E): N 120.437 120.437 126.465 -6.028 RESID 87 (E): HA 5.731 5.731 5.595 0.136 RESID 87 (E): C 172.267 172.267 175.107 -2.840 RESID 87 (E): CA 51.349 51.349 54.429 -3.080 RESID 87 (E): CB 31.124 31.124 33.376 -2.252 RESID 87 (E): H 8.851 8.851 9.288 -0.437 RESID 88 (E): N 118.525 118.525 121.103 -2.578 RESID 88 (E): HA 5.001 5.001 4.688 0.313 RESID 88 (E): CA 49.917 49.917 52.752 -2.835 RESID 88 (E): CB 29.947 29.947 31.144 -1.197 RESID 88 (E): H 8.380 8.380 8.279 0.101 RESID 89 (P): HA 4.529 4.529 4.553 -0.024 RESID 89 (P): C 172.774 172.774 176.743 -3.969 RESID 89 (P): CA 60.381 60.381 63.042 -2.661 RESID 89 (P): CB 29.334 29.334 32.167 -2.833 N HA C CA CB H RESID 3 (E): 1.906 -0.178 -1.731 -2.082 -4.895 0.180 RESID 4 (T): -0.887 -0.257 -2.783 -3.381 -1.390 -0.312 RESID 5 (R): -0.532 -0.295 -1.034 -2.003 -2.409 -0.378 RESID 6 (T): -0.131 -0.329 -2.179 -3.300 -2.179 -0.053 RESID 7 (I): 0.341 -0.131 -2.714 -1.976 -4.446 0.024 RESID 8 (S): -0.257 -0.136 -2.941 -2.322 -1.725 -0.180 RESID 9 (S): 0.083 0.225 -2.033 -3.492 -0.820 0.250 RESID 10 (T): 3.649 -0.222 -2.653 -2.271 -2.105 0.290 RESID 11 (A): 0.374 -0.161 -2.632 -2.479 -2.379 0.152 RESID 12 (Q): 0.561 -0.341 -2.800 -2.800 -2.455 -0.040 RESID 13 (E): -0.786 -0.022 -3.045 -2.551 -3.730 0.156 RESID 14 (R): -1.376 -0.109 -1.790 -1.788 -2.363 -0.407 RESID 15 (V): 3.545 0.031 -2.505 -1.779 -2.541 0.292 RESID 16 (D): 3.175 -0.118 -1.573 -2.161 -4.651 0.073 RESID 17 (L): 0.641 -0.095 -1.909 -2.620 -2.415 0.608 RESID 18 (E): 1.707 0.273 -2.681 -3.468 -2.672 0.003 RESID 19 (A): -1.079 -0.302 -3.925 -2.161 -4.315 0.332 RESID 20 (V): -0.469 -0.383 -1.790 -2.520 -1.423 -0.241 RESID 21 (R): 0.871 -0.074 -1.939 -2.035 -2.335 0.017 RESID 22 (L): -0.175 -0.110 -2.951 -3.283 -2.418 -0.051 RESID 23 (A): -1.145 -0.192 -3.935 -2.235 -3.890 -0.234 RESID 24 (S): -2.704 -0.091 -1.657 -3.068 -2.948 -0.390 RESID 25 (I): 1.135 -0.154 -1.681 -0.106 -0.440 -0.385 RESID 26 (V): 0.271 -0.165 -3.305 -2.673 -3.575 0.033 RESID 27 (D): -0.342 -0.168 -4.052 -2.452 -2.084 0.080 RESID 28 (S): -3.488 -0.141 -2.280 -2.817 -2.990 -0.838 RESID 29 (R): 1.604 0.005 -2.231 -3.608 -1.517 -0.003 RESID 30 (L): 1.045 -0.248 -2.186 -2.536 -2.803 0.280 RESID 31 (I): 1.061 -0.112 -2.565 -2.631 -2.256 -0.277 RESID 32 (G): -0.013 ----- -2.811 -3.342 ----- -0.070 RESID 33 (T): -1.889 0.087 -2.183 -2.809 -1.818 0.221 RESID 34 (G): -0.694 ----- -3.084 -2.516 ----- -0.074 RESID 35 (S): -2.543 -0.508 -2.960 -3.093 -4.228 0.017 RESID 36 (V): -3.082 -0.196 -3.860 -1.485 -2.373 0.328 RESID 37 (D): -3.343 -0.129 -3.626 -3.914 -4.076 -1.129 RESID 38 (E): -1.447 -0.227 -2.821 -2.863 -3.697 -0.023 RESID 39 (D): 1.117 -0.245 -2.142 -1.396 -3.561 -0.342 RESID 40 (F): 1.662 -0.206 -1.568 -2.451 -3.207 0.172 RESID 41 (L): 0.037 -0.747 -2.844 -2.022 -3.216 0.104 RESID 42 (R): -0.477 -0.261 -1.490 -2.026 -2.681 0.490 RESID 43 (E): -1.653 -0.177 -2.781 -2.869 -3.206 -1.036 RESID 44 (Q): -2.978 -0.261 -3.962 -3.501 -4.162 -0.642 RESID 45 (I): 2.471 0.137 -3.895 -4.990 -2.078 -0.093 RESID 46 (R): 8.206 0.297 -2.214 -4.050 0.101 0.025 RESID 47 (D): 4.417 -0.063 -2.131 -2.479 -3.581 0.409 RESID 48 (A): -2.405 0.095 -3.507 -3.045 -3.084 0.168 RESID 49 (R): -4.991 0.469 -3.732 -4.650 -2.131 -0.537 RESID 50 (Y): 5.528 0.214 -3.857 -1.748 -0.873 -0.396 RESID 51 (A): 1.503 0.039 -4.130 -2.831 -1.162 -0.576 RESID 52 (V): -3.836 -0.483 -1.903 -2.881 -4.139 -0.314 RESID 53 (I): 2.449 0.216 -2.474 -2.436 -3.047 0.259 RESID 54 (R): 1.492 0.090 -2.232 -1.665 -2.635 -0.241 RESID 55 (I): 6.360 -0.217 ----- -2.861 -1.286 1.058 RESID 56 (P): ----- -0.208 -2.980 -2.234 -2.773 ----- RESID 57 (G): 0.522 ----- -2.613 -2.069 ----- -0.012 RESID 58 (Q): -1.280 0.050 ----- -2.666 -2.667 0.340 RESID 59 (P): ----- 0.011 -1.855 -2.792 -3.075 ----- RESID 60 (V): 1.094 -0.046 -3.351 -2.143 -2.934 0.134 RESID 61 (V): -3.085 -0.008 -3.714 -3.169 -3.333 -0.279 RESID 62 (E): 0.329 0.225 -3.100 -3.586 -1.805 0.119 RESID 63 (V): -3.357 0.095 -5.661 -4.730 0.328 -0.170 RESID 64 (G): -5.343 ----- -2.361 -4.663 ----- -0.112 RESID 65 (T): -0.027 0.002 -1.218 -1.775 -3.678 0.496 RESID 66 (K): 7.053 -1.276 ----- -1.728 -3.120 0.182 RESID 67 (P): ----- -0.139 -3.749 -2.837 -3.276 ----- RESID 68 (T): -3.236 0.034 -3.889 -4.672 -1.500 -0.028 RESID 69 (G): 1.077 ----- -3.593 -2.682 ----- 0.081 RESID 70 (D): -1.867 -0.321 -1.516 -2.869 -1.897 -0.258 RESID 71 (V): 2.729 -0.414 -1.329 -1.532 -2.451 0.268 RESID 72 (L): 0.847 0.035 -2.765 -2.735 -1.359 -0.079 RESID 73 (Q): -3.524 0.213 -3.714 -3.279 -0.738 0.887 RESID 74 (G): 1.490 ----- -2.995 -2.629 ----- 0.314 RESID 75 (R): -1.132 0.216 -1.669 -4.026 -2.040 0.366 RESID 76 (A): -5.434 -0.221 -2.221 -2.217 -2.702 -0.477 RESID 77 (T): 1.726 -0.013 -1.650 -3.508 -3.559 0.237 RESID 78 (G): -1.576 ----- -2.439 -2.631 ----- -0.792 RESID 79 (E): 3.402 -0.195 -1.952 -2.848 -3.657 1.333 RESID 80 (E): -3.446 -0.056 -3.724 -3.930 -4.606 -0.173 RESID 81 (G): -3.566 ----- -3.891 -2.725 ----- -0.584 RESID 82 (E): 3.290 0.500 -4.457 -3.484 -5.256 1.727 RESID 83 (T): -0.399 -0.130 -2.125 -3.565 -3.079 0.726 RESID 84 (V): -3.986 -0.146 -3.153 -2.967 -1.311 0.236 RESID 85 (L): 1.020 -0.032 -2.222 -2.417 -4.249 -0.368 RESID 86 (V): -1.488 0.159 -2.048 -4.040 -2.581 0.219 RESID 87 (E): -6.028 0.136 -2.840 -3.080 -2.252 -0.437 RESID 88 (E): -2.578 0.313 ----- -2.835 -1.197 0.101 RESID 89 (P): ----- -0.024 -3.969 -2.661 -2.833 ----- DATA CS_STAT_INFO N RMS: 2.742 ppm Count: 84 Average Difference: 0.139 +/- 2.755 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 96 Average Difference: 0.064 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 2.859 ppm Count: 84 Average Difference: 2.719 +/- 0.888 ppm DATA CS_STAT_INFO CA RMS: 2.897 ppm Count: 88 Average Difference: 2.777 +/- 0.829 ppm DATA CS_STAT_INFO CB RMS: 2.896 ppm Count: 80 Average Difference: 2.666 +/- 1.139 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 84 Average Difference: -0.013 +/- 0.452 ppm