For BMRB entry 18438: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.270 4.270 4.666 -0.396 RESID 3 (M): C 175.362 175.362 174.840 0.522 RESID 3 (M): CA 55.318 55.318 55.580 -0.262 RESID 3 (M): CB 32.724 32.724 33.326 -0.602 RESID 4 (Q): N 122.983 122.983 124.993 -2.010 RESID 4 (Q): HA 4.563 4.563 4.737 -0.174 RESID 4 (Q): C 173.835 173.835 174.537 -0.702 RESID 4 (Q): CA 53.521 53.521 53.911 -0.390 RESID 4 (Q): CB 28.765 28.765 29.898 -1.133 RESID 4 (Q): H 8.267 8.267 8.258 0.009 RESID 5 (P): HA 3.968 3.968 4.485 -0.517 RESID 5 (P): CA 63.992 63.992 62.528 1.464 RESID 5 (P): CB 31.696 31.696 31.744 -0.048 RESID 6 (G): C 175.512 175.512 175.348 0.164 RESID 6 (G): CA 46.036 46.036 44.708 1.328 RESID 7 (K): N 121.187 121.187 124.544 -3.357 RESID 7 (K): HA 4.152 4.152 3.897 0.255 RESID 7 (K): C 179.107 179.107 177.552 1.555 RESID 7 (K): CA 57.955 57.955 58.507 -0.552 RESID 7 (K): CB 31.641 31.641 32.090 -0.449 RESID 7 (K): H 7.788 7.788 8.749 -0.961 RESID 8 (Y): N 119.428 119.428 118.745 0.683 RESID 8 (Y): HA 4.302 4.302 4.588 -0.285 RESID 8 (Y): C 177.544 177.544 178.019 -0.475 RESID 8 (Y): CA 63.600 63.600 61.027 2.573 RESID 8 (Y): CB 38.170 38.170 38.077 0.093 RESID 8 (Y): H 8.197 8.197 8.447 -0.250 RESID 9 (S): N 116.845 116.845 115.168 1.677 RESID 9 (S): HA 4.241 4.241 4.198 0.043 RESID 9 (S): C 175.982 175.982 176.666 -0.684 RESID 9 (S): CA 62.258 62.258 61.827 0.431 RESID 9 (S): CB 62.254 62.254 62.852 -0.598 RESID 9 (S): H 8.279 8.279 7.929 0.350 RESID 10 (Q): N 120.862 120.862 121.466 -0.604 RESID 10 (Q): HA 4.086 4.086 4.167 -0.081 RESID 10 (Q): C 177.779 177.779 178.661 -0.882 RESID 10 (Q): CA 58.742 58.742 58.024 0.718 RESID 10 (Q): CB 27.900 27.900 28.174 -0.274 RESID 10 (Q): H 7.765 7.765 7.841 -0.076 RESID 11 (L): N 119.752 119.752 121.895 -2.143 RESID 11 (L): HA 4.394 4.394 4.183 0.211 RESID 11 (L): C 180.357 180.357 178.579 1.778 RESID 11 (L): CA 57.715 57.715 57.712 0.002 RESID 11 (L): CB 41.938 41.938 41.956 -0.018 RESID 11 (L): H 7.805 7.805 7.902 -0.097 RESID 12 (V): N 122.619 122.619 119.166 3.453 RESID 12 (V): HA 3.331 3.331 3.522 -0.191 RESID 12 (V): C 176.841 176.841 178.117 -1.276 RESID 12 (V): CA 68.417 68.417 67.128 1.289 RESID 12 (V): CB 31.319 31.319 31.622 -0.303 RESID 12 (V): H 8.355 8.355 7.884 0.471 RESID 13 (V): N 118.472 118.472 119.447 -0.975 RESID 13 (V): HA 3.394 3.394 3.573 -0.179 RESID 13 (V): C 177.622 177.622 177.886 -0.264 RESID 13 (V): CA 67.767 67.767 67.493 0.274 RESID 13 (V): CB 31.904 31.904 31.493 0.411 RESID 13 (V): H 7.636 7.636 7.848 -0.212 RESID 14 (E): N 117.137 117.137 118.510 -1.373 RESID 14 (E): HA 4.074 4.074 4.064 0.010 RESID 14 (E): C 179.576 179.576 178.968 0.608 RESID 14 (E): CA 58.829 58.829 59.390 -0.561 RESID 14 (E): CB 29.400 29.400 29.581 -0.181 RESID 14 (E): H 8.642 8.642 7.780 0.862 RESID 15 (T): N 116.678 116.678 117.404 -0.726 RESID 15 (T): HA 3.859 3.859 4.035 -0.176 RESID 15 (T): C 175.669 175.669 176.711 -1.042 RESID 15 (T): CA 67.743 67.743 67.515 0.228 RESID 15 (T): CB 67.761 67.761 68.564 -0.803 RESID 15 (T): H 8.354 8.354 8.133 0.221 RESID 16 (I): N 121.241 121.241 120.803 0.438 RESID 16 (I): HA 3.504 3.504 3.708 -0.204 RESID 16 (I): C 179.576 179.576 177.600 1.976 RESID 16 (I): CA 66.854 66.854 65.099 1.755 RESID 16 (I): CB 38.208 38.208 37.552 0.656 RESID 16 (I): H 8.342 8.342 8.053 0.289 RESID 17 (R): N 120.540 120.540 120.114 0.426 RESID 17 (R): HA 3.982 3.982 4.026 -0.044 RESID 17 (R): C 178.482 178.482 178.496 -0.014 RESID 17 (R): CA 59.527 59.527 59.128 0.399 RESID 17 (R): CB 30.302 30.302 30.087 0.215 RESID 17 (R): H 8.496 8.496 7.622 0.874 RESID 18 (R): N 118.955 118.955 118.470 0.485 RESID 18 (R): HA 3.990 3.990 4.134 -0.144 RESID 18 (R): C 178.794 178.794 178.269 0.525 RESID 18 (R): CA 59.015 59.015 58.310 0.705 RESID 18 (R): CB 30.111 30.111 29.839 0.272 RESID 18 (R): H 8.257 8.257 8.033 0.224 RESID 19 (L): N 118.486 118.486 117.112 1.374 RESID 19 (L): HA 4.053 4.053 4.245 -0.192 RESID 19 (L): C 179.419 179.419 178.358 1.061 RESID 19 (L): CA 57.102 57.102 55.694 1.409 RESID 19 (L): CB 42.296 42.296 42.339 -0.043 RESID 19 (L): H 8.179 8.179 7.665 0.514 RESID 20 (G): N 104.303 104.303 105.431 -1.128 RESID 20 (G): C 175.200 175.200 173.977 1.223 RESID 20 (G): CA 47.485 47.485 45.472 2.013 RESID 20 (G): H 7.520 7.520 8.130 -0.610 RESID 21 (E): N 118.725 118.725 120.020 -1.295 RESID 21 (E): HA 4.220 4.220 3.988 0.232 RESID 21 (E): C 179.280 179.280 176.912 2.368 RESID 21 (E): CA 57.569 57.569 56.760 0.809 RESID 21 (E): CB 29.980 29.980 28.396 1.584 RESID 21 (E): H 8.674 8.674 8.130 0.544 RESID 22 (R): HA 4.005 4.005 4.062 -0.057 RESID 22 (R): C 177.150 177.150 176.991 0.159 RESID 22 (R): CA 59.467 59.467 58.247 1.220 RESID 22 (R): CB 29.953 29.953 29.992 -0.039 RESID 23 (N): N 114.707 114.707 116.291 -1.584 RESID 23 (N): HA 4.998 4.998 4.629 0.369 RESID 23 (N): C 174.888 174.888 174.774 0.114 RESID 23 (N): CA 51.900 51.900 52.898 -0.998 RESID 23 (N): CB 38.504 38.504 38.838 -0.334 RESID 23 (N): H 8.662 8.662 8.415 0.247 RESID 24 (G): N 104.147 104.147 105.110 -0.963 RESID 24 (G): C 172.075 172.075 172.893 -0.818 RESID 24 (G): CA 44.700 44.700 44.460 0.240 RESID 24 (G): H 7.130 7.130 7.504 -0.374 RESID 25 (S): N 113.134 113.134 117.124 -3.990 RESID 25 (S): HA 5.329 5.329 4.876 0.453 RESID 25 (S): C 173.716 173.716 175.139 -1.423 RESID 25 (S): CA 57.259 57.259 56.240 1.019 RESID 25 (S): CB 66.600 66.600 65.623 0.977 RESID 25 (S): H 8.661 8.661 8.396 0.265 RESID 26 (S): N 121.159 121.159 124.253 -3.094 RESID 26 (S): HA 4.962 4.962 4.448 0.514 RESID 26 (S): C 174.732 174.732 175.991 -1.259 RESID 26 (S): CA 56.600 56.600 58.776 -2.176 RESID 26 (S): CB 65.369 65.369 63.907 1.462 RESID 26 (S): H 8.841 8.841 8.959 -0.118 RESID 27 (L): N 121.372 121.372 127.931 -6.559 RESID 27 (L): HA 4.105 4.105 4.216 -0.111 RESID 27 (L): C 177.935 177.935 177.648 0.287 RESID 27 (L): CA 58.827 58.827 57.981 0.846 RESID 27 (L): CB 40.941 40.941 41.955 -1.014 RESID 27 (L): H 9.303 9.303 8.622 0.681 RESID 28 (A): N 119.606 119.606 120.683 -1.077 RESID 28 (A): HA 4.162 4.162 4.073 0.089 RESID 28 (A): C 180.279 180.279 179.469 0.810 RESID 28 (A): CA 55.725 55.725 55.435 0.290 RESID 28 (A): CB 18.247 18.247 18.067 0.180 RESID 28 (A): H 8.509 8.509 7.732 0.777 RESID 29 (K): N 120.138 120.138 119.462 0.676 RESID 29 (K): HA 4.129 4.129 4.131 -0.002 RESID 29 (K): C 178.950 178.950 178.940 0.010 RESID 29 (K): CA 58.585 58.585 58.733 -0.148 RESID 29 (K): CB 32.483 32.483 32.071 0.412 RESID 29 (K): H 7.873 7.873 7.395 0.478 RESID 30 (I): N 119.535 119.535 119.761 -0.226 RESID 30 (I): HA 3.505 3.505 3.659 -0.154 RESID 30 (I): C 177.466 177.466 177.885 -0.419 RESID 30 (I): CA 65.361 65.361 65.600 -0.239 RESID 30 (I): CB 38.622 38.622 38.026 0.596 RESID 30 (I): H 8.505 8.505 8.206 0.299 RESID 31 (Y): N 119.439 119.439 120.378 -0.939 RESID 31 (Y): HA 3.968 3.968 4.038 -0.070 RESID 31 (Y): C 175.513 175.513 177.379 -1.866 RESID 31 (Y): CA 60.900 60.900 61.792 -0.892 RESID 31 (Y): CB 37.939 37.939 38.186 -0.247 RESID 31 (Y): H 9.231 9.231 8.188 1.043 RESID 32 (T): N 113.378 113.378 113.735 -0.357 RESID 32 (T): HA 3.314 3.314 3.743 -0.429 RESID 32 (T): C 175.435 175.435 175.995 -0.560 RESID 32 (T): CA 66.900 66.900 65.921 0.979 RESID 32 (T): CB 68.631 68.631 68.334 0.297 RESID 32 (T): H 7.936 7.936 7.808 0.128 RESID 33 (E): N 117.565 117.565 118.776 -1.211 RESID 33 (E): HA 4.050 4.050 4.215 -0.165 RESID 33 (E): C 178.716 178.716 178.525 0.191 RESID 33 (E): CA 57.200 57.200 58.097 -0.897 RESID 33 (E): CB 29.963 29.963 29.392 0.571 RESID 33 (E): H 7.359 7.359 7.660 -0.301 RESID 34 (A): N 124.323 124.323 122.335 1.988 RESID 34 (A): HA 3.629 3.629 3.944 -0.315 RESID 34 (A): C 177.232 177.232 178.080 -0.848 RESID 34 (A): CA 54.654 54.654 54.243 0.410 RESID 34 (A): CB 18.291 18.291 18.632 -0.341 RESID 34 (A): H 8.940 8.940 7.780 1.160 RESID 35 (K): N 110.920 110.920 114.110 -3.190 RESID 35 (K): HA 2.779 2.779 3.277 -0.498 RESID 35 (K): C 176.060 176.060 176.753 -0.693 RESID 35 (K): CA 56.704 56.704 57.063 -0.359 RESID 35 (K): CB 30.798 30.798 31.390 -0.592 RESID 35 (K): H 7.277 7.277 7.385 -0.108 RESID 36 (K): N 116.850 116.850 118.488 -1.638 RESID 36 (K): HA 3.920 3.920 4.082 -0.162 RESID 36 (K): C 177.544 177.544 176.951 0.593 RESID 36 (K): CA 56.783 56.783 56.888 -0.105 RESID 36 (K): CB 33.044 33.044 32.370 0.674 RESID 36 (K): H 6.808 6.808 7.178 -0.370 RESID 37 (V): N 120.331 120.331 117.317 3.014 RESID 37 (V): HA 4.144 4.144 4.228 -0.084 RESID 37 (V): C 177.134 177.134 175.279 1.855 RESID 37 (V): CA 60.228 60.228 58.647 1.581 RESID 37 (V): CB 31.061 31.061 31.007 0.054 RESID 37 (V): H 7.413 7.413 7.182 0.231 RESID 38 (P): HA 4.306 4.306 4.391 -0.085 RESID 38 (P): C 176.763 176.763 176.643 0.120 RESID 38 (P): CA 65.420 65.420 64.510 0.910 RESID 38 (P): CB 31.961 31.961 32.058 -0.097 RESID 39 (W): N 110.211 110.211 116.446 -6.235 RESID 39 (W): HA 4.724 4.724 4.643 0.081 RESID 39 (W): C 176.216 176.216 175.848 0.368 RESID 39 (W): CA 53.500 53.500 55.631 -2.131 RESID 39 (W): CB 28.927 28.927 28.709 0.218 RESID 39 (W): H 6.356 6.356 7.505 -1.149 RESID 40 (F): N 124.624 124.624 123.474 1.150 RESID 40 (F): HA 3.696 3.696 4.056 -0.360 RESID 40 (F): C 174.966 174.966 175.146 -0.180 RESID 40 (F): CA 60.208 60.208 58.512 1.696 RESID 40 (F): CB 39.778 39.778 39.508 0.270 RESID 40 (F): H 7.282 7.282 6.885 0.397 RESID 41 (D): N 127.204 127.204 128.127 -0.923 RESID 41 (D): HA 4.642 4.642 4.620 0.022 RESID 41 (D): C 175.904 175.904 176.739 -0.835 RESID 41 (D): CA 53.329 53.329 53.655 -0.326 RESID 41 (D): CB 41.280 41.280 41.799 -0.519 RESID 41 (D): H 7.038 7.038 8.102 -1.064 RESID 42 (Q): N 125.531 125.531 125.334 0.197 RESID 42 (Q): HA 4.177 4.177 4.386 -0.209 RESID 42 (Q): C 178.169 178.169 177.242 0.927 RESID 42 (Q): CA 57.959 57.959 57.675 0.284 RESID 42 (Q): CB 27.522 27.522 28.464 -0.942 RESID 42 (Q): H 9.072 9.072 8.841 0.231 RESID 43 (Q): N 118.221 118.221 118.294 -0.073 RESID 43 (Q): HA 4.327 4.327 4.263 0.064 RESID 43 (Q): C 177.154 177.154 177.163 -0.009 RESID 43 (Q): CA 58.141 58.141 57.928 0.213 RESID 43 (Q): CB 29.254 29.254 29.314 -0.059 RESID 43 (Q): H 8.356 8.356 7.825 0.531 RESID 44 (N): N 115.402 115.402 115.931 -0.529 RESID 44 (N): HA 4.731 4.731 4.627 0.104 RESID 44 (N): C 175.200 175.200 175.963 -0.763 RESID 44 (N): CA 52.600 52.600 53.071 -0.471 RESID 44 (N): CB 41.059 41.059 39.322 1.737 RESID 44 (N): H 8.163 8.163 8.133 0.030 RESID 45 (G): N 109.680 109.680 109.221 0.459 RESID 45 (G): C 175.200 175.200 175.442 -0.242 RESID 45 (G): CA 48.200 48.200 46.628 1.572 RESID 45 (G): H 8.094 8.094 7.893 0.201 RESID 46 (R): N 121.367 121.367 120.035 1.332 RESID 46 (R): HA 3.889 3.889 4.247 -0.358 RESID 46 (R): C 178.091 178.091 177.842 0.249 RESID 46 (R): CA 60.870 60.870 59.905 0.965 RESID 46 (R): CB 29.283 29.283 29.785 -0.502 RESID 46 (R): H 8.893 8.893 8.449 0.444 RESID 47 (T): N 116.630 116.630 116.760 -0.130 RESID 47 (T): HA 3.668 3.668 4.061 -0.393 RESID 47 (T): C 176.060 176.060 176.832 -0.772 RESID 47 (T): CA 66.345 66.345 66.962 -0.617 RESID 47 (T): CB 67.794 67.794 68.251 -0.457 RESID 47 (T): H 7.397 7.397 7.562 -0.165 RESID 48 (Y): N 120.826 120.826 120.709 0.117 RESID 48 (Y): HA 4.413 4.413 4.220 0.193 RESID 48 (Y): C 180.279 180.279 178.224 2.055 RESID 48 (Y): CA 57.920 57.920 59.416 -1.496 RESID 48 (Y): CB 35.100 35.100 36.829 -1.729 RESID 48 (Y): H 7.529 7.529 7.402 0.127 RESID 49 (L): N 120.670 120.670 119.705 0.965 RESID 49 (L): HA 4.063 4.063 4.066 -0.003 RESID 49 (L): C 178.091 178.091 178.937 -0.846 RESID 49 (L): CA 58.259 58.259 57.999 0.260 RESID 49 (L): CB 42.259 42.259 41.563 0.695 RESID 49 (L): H 8.847 8.847 8.573 0.274 RESID 50 (K): N 119.596 119.596 119.973 -0.377 RESID 50 (K): HA 3.770 3.770 3.891 -0.121 RESID 50 (K): C 179.263 179.263 179.379 -0.116 RESID 50 (K): CA 60.637 60.637 59.324 1.313 RESID 50 (K): CB 31.998 31.998 32.014 -0.016 RESID 50 (K): H 8.001 8.001 7.912 0.089 RESID 51 (Y): N 118.606 118.606 118.618 -0.012 RESID 51 (Y): HA 4.299 4.299 4.328 -0.029 RESID 51 (Y): C 179.107 179.107 178.294 0.813 RESID 51 (Y): CA 60.238 60.238 61.621 -1.383 RESID 51 (Y): CB 37.337 37.337 38.518 -1.181 RESID 51 (Y): H 8.274 8.274 8.201 0.073 RESID 52 (S): N 117.699 117.699 116.546 1.153 RESID 52 (S): HA 4.227 4.227 4.164 0.063 RESID 52 (S): C 175.669 175.669 176.399 -0.730 RESID 52 (S): CA 63.312 63.312 62.676 0.636 RESID 52 (S): CB 63.520 63.520 62.825 0.695 RESID 52 (S): H 8.303 8.303 8.201 0.102 RESID 53 (I): N 121.571 121.571 122.234 -0.663 RESID 53 (I): HA 3.281 3.281 3.451 -0.170 RESID 53 (I): C 176.685 176.685 177.256 -0.571 RESID 53 (I): CA 66.039 66.039 65.743 0.296 RESID 53 (I): CB 37.522 37.522 37.388 0.134 RESID 53 (I): H 8.543 8.543 8.375 0.168 RESID 54 (K): N 117.799 117.799 119.630 -1.831 RESID 54 (K): HA 3.877 3.877 3.802 0.075 RESID 54 (K): C 179.107 179.107 178.792 0.315 RESID 54 (K): CA 59.852 59.852 59.637 0.215 RESID 54 (K): CB 32.014 32.014 32.208 -0.194 RESID 54 (K): H 7.572 7.572 7.503 0.069 RESID 55 (A): N 121.284 121.284 121.799 -0.515 RESID 55 (A): HA 4.115 4.115 4.159 -0.044 RESID 55 (A): C 180.201 180.201 179.982 0.219 RESID 55 (A): CA 54.997 54.997 54.948 0.049 RESID 55 (A): CB 17.920 17.920 18.321 -0.401 RESID 55 (A): H 7.669 7.669 7.860 -0.191 RESID 56 (L): N 119.236 119.236 118.616 0.620 RESID 56 (L): HA 4.420 4.420 4.047 0.373 RESID 56 (L): C 179.966 179.966 178.859 1.107 RESID 56 (L): CA 56.094 56.094 57.480 -1.386 RESID 56 (L): CB 42.361 42.361 41.651 0.710 RESID 56 (L): H 8.302 8.302 7.872 0.430 RESID 57 (V): N 122.357 122.357 119.552 2.805 RESID 57 (V): HA 4.367 4.367 4.037 0.330 RESID 57 (V): C 180.669 180.669 179.327 1.342 RESID 57 (V): CA 65.106 65.106 66.220 -1.114 RESID 57 (V): CB 32.006 32.006 31.534 0.472 RESID 57 (V): H 8.555 8.555 8.121 0.434 RESID 58 (Q): N 120.472 120.472 120.356 0.116 RESID 58 (Q): HA 4.125 4.125 4.097 0.028 RESID 58 (Q): C 177.154 177.154 177.049 0.105 RESID 58 (Q): CA 58.820 58.820 58.544 0.276 RESID 58 (Q): CB 28.200 28.200 28.673 -0.473 RESID 58 (Q): H 8.078 8.078 7.841 0.237 RESID 59 (N): N 114.176 114.176 115.597 -1.421 RESID 59 (N): HA 4.879 4.879 4.760 0.119 RESID 59 (N): C 175.122 175.122 174.669 0.453 RESID 59 (N): CA 51.580 51.580 53.915 -2.335 RESID 59 (N): CB 37.696 37.696 38.977 -1.281 RESID 59 (N): H 7.704 7.704 7.790 -0.086 RESID 60 (D): N 113.376 113.376 116.254 -2.878 RESID 60 (D): HA 4.463 4.463 4.402 0.061 RESID 60 (D): C 175.279 175.279 176.133 -0.854 RESID 60 (D): CA 56.072 56.072 55.977 0.095 RESID 60 (D): CB 39.909 39.909 38.811 1.098 RESID 60 (D): H 7.900 7.900 7.978 -0.078 RESID 61 (T): N 117.382 117.382 110.576 6.806 RESID 61 (T): HA 4.097 4.097 4.346 -0.249 RESID 61 (T): C 174.966 174.966 174.247 0.719 RESID 61 (T): CA 67.141 67.141 65.183 1.958 RESID 61 (T): CB 68.143 68.143 70.300 -2.157 RESID 61 (T): H 8.776 8.776 8.256 0.520 RESID 62 (L): N 118.406 118.406 120.445 -2.039 RESID 62 (L): HA 5.163 5.163 5.225 -0.062 RESID 62 (L): C 175.122 175.122 175.740 -0.618 RESID 62 (L): CA 51.841 51.841 53.355 -1.514 RESID 62 (L): CB 45.465 45.465 45.403 0.062 RESID 62 (L): H 7.653 7.653 7.555 0.098 RESID 63 (L): N 119.075 119.075 122.461 -3.386 RESID 63 (L): HA 4.650 4.650 4.732 -0.082 RESID 63 (L): C 175.904 175.904 176.005 -0.101 RESID 63 (L): CA 53.024 53.024 53.734 -0.710 RESID 63 (L): CB 44.041 44.041 42.867 1.174 RESID 63 (L): H 9.145 9.145 8.769 0.376 RESID 64 (Q): N 123.978 123.978 124.161 -0.183 RESID 64 (Q): HA 4.576 4.576 4.490 0.086 RESID 64 (Q): C 175.435 175.435 174.980 0.455 RESID 64 (Q): CA 55.026 55.026 55.792 -0.766 RESID 64 (Q): CB 29.256 29.256 28.630 0.626 RESID 64 (Q): H 8.995 8.995 8.711 0.284 RESID 65 (V): N 126.750 126.750 127.017 -0.267 RESID 65 (V): HA 4.025 4.025 4.304 -0.279 RESID 65 (V): C 175.747 175.747 174.213 1.534 RESID 65 (V): CA 61.920 61.920 61.608 0.312 RESID 65 (V): CB 32.502 32.502 33.129 -0.627 RESID 65 (V): H 8.520 8.520 8.696 -0.176 RESID 66 (K): N 124.150 124.150 124.378 -0.228 RESID 66 (K): HA 4.212 4.212 4.769 -0.557 RESID 66 (K): C 176.607 176.607 176.587 0.020 RESID 66 (K): CA 56.776 56.776 55.138 1.638 RESID 66 (K): CB 33.019 33.019 35.384 -2.365 RESID 66 (K): H 8.311 8.311 8.303 0.008 RESID 67 (G): N 109.952 109.952 114.507 -4.555 RESID 67 (G): C 173.716 173.716 174.859 -1.143 RESID 67 (G): CA 44.902 44.902 45.680 -0.778 RESID 67 (G): H 8.401 8.401 8.853 -0.452 RESID 68 (T): N 111.619 111.619 117.582 -5.963 RESID 68 (T): HA 4.399 4.399 4.205 0.194 RESID 68 (T): C 175.279 175.279 175.846 -0.567 RESID 68 (T): CA 61.243 61.243 64.506 -3.263 RESID 68 (T): CB 69.860 69.860 68.873 0.987 RESID 68 (T): H 8.032 8.032 8.053 -0.021 RESID 69 (G): N 111.951 111.951 108.524 3.427 RESID 69 (G): C 174.572 174.572 173.118 1.454 RESID 69 (G): CA 45.580 45.580 44.895 0.685 RESID 69 (G): H 8.581 8.581 8.346 0.235 RESID 70 (A): HA 4.302 4.302 4.523 -0.221 RESID 70 (A): C 177.774 177.774 176.380 1.394 RESID 70 (A): CA 53.061 53.061 51.367 1.694 RESID 70 (A): CB 18.921 18.921 20.290 -1.369 RESID 71 (N): N 115.782 115.782 119.679 -3.897 RESID 71 (N): HA 4.880 4.880 4.451 0.429 RESID 71 (N): C 174.966 174.966 176.313 -1.347 RESID 71 (N): CA 52.744 52.744 55.444 -2.700 RESID 71 (N): CB 39.217 39.217 38.737 0.480 RESID 71 (N): H 8.151 8.151 8.757 -0.606 RESID 72 (G): N 107.783 107.783 109.374 -1.591 RESID 72 (G): C 172.700 172.700 172.666 0.034 RESID 72 (G): CA 44.902 44.902 44.244 0.658 RESID 72 (G): H 8.051 8.051 8.180 -0.129 RESID 73 (S): N 114.063 114.063 119.819 -5.756 RESID 73 (S): HA 4.484 4.484 4.944 -0.460 RESID 73 (S): C 172.480 172.480 172.691 -0.211 RESID 73 (S): CA 56.717 56.717 56.836 -0.119 RESID 73 (S): CB 65.043 65.043 65.208 -0.165 RESID 73 (S): H 7.761 7.761 8.056 -0.295 RESID 74 (F): N 119.449 119.449 119.831 -0.382 RESID 74 (F): HA 5.482 5.482 5.441 0.041 RESID 74 (F): C 174.185 174.185 174.854 -0.669 RESID 74 (F): CA 57.461 57.461 57.043 0.418 RESID 74 (F): CB 43.011 43.011 43.999 -0.988 RESID 74 (F): H 8.489 8.489 8.944 -0.455 RESID 75 (K): N 119.294 119.294 119.242 0.052 RESID 75 (K): HA 4.959 4.959 4.833 0.126 RESID 75 (K): C 175.669 175.669 174.462 1.207 RESID 75 (K): CA 53.404 53.404 54.689 -1.285 RESID 75 (K): CB 37.239 37.239 35.899 1.340 RESID 75 (K): H 8.894 8.894 8.352 0.542 RESID 76 (L): N 121.201 121.201 119.916 1.285 RESID 76 (L): HA 4.372 4.372 4.474 -0.102 RESID 76 (L): C 177.075 177.075 176.621 0.454 RESID 76 (L): CA 55.778 55.778 55.680 0.098 RESID 76 (L): CB 41.641 41.641 42.312 -0.671 RESID 76 (L): H 9.023 9.023 8.876 0.147 RESID 77 (N): N 120.222 120.222 121.919 -1.697 RESID 77 (N): HA 4.673 4.673 4.932 -0.259 RESID 77 (N): C 175.669 175.669 175.113 0.556 RESID 77 (N): CA 51.802 51.802 53.879 -2.077 RESID 77 (N): CB 37.863 37.863 41.103 -3.240 RESID 77 (N): H 8.333 8.333 8.720 -0.387 RESID 78 (R): N 125.225 125.225 117.846 7.379 RESID 78 (R): HA 4.213 4.213 4.396 -0.183 RESID 78 (R): C 176.607 176.607 174.649 1.958 RESID 78 (R): CA 57.376 57.376 56.276 1.100 RESID 78 (R): CB 30.041 30.041 31.346 -1.306 RESID 78 (R): H 8.373 8.373 7.669 0.704 RESID 79 (K): N 119.831 119.831 121.383 -1.552 RESID 79 (K): HA 4.205 4.205 4.307 -0.102 RESID 79 (K): C 177.075 177.075 177.128 -0.053 RESID 79 (K): CA 57.143 57.143 56.013 1.130 RESID 79 (K): CB 32.341 32.341 31.567 0.773 RESID 79 (K): H 8.095 8.095 8.712 -0.617 RESID 80 (K): N 119.767 119.767 118.962 0.805 RESID 80 (K): HA 4.304 4.304 4.300 0.004 RESID 80 (K): C 176.607 176.607 177.304 -0.697 RESID 80 (K): CA 56.085 56.085 57.584 -1.498 RESID 80 (K): CB 33.017 33.017 31.949 1.068 RESID 80 (K): H 7.671 7.671 8.172 -0.501 RESID 81 (L): N 121.868 121.868 118.753 3.115 RESID 81 (L): HA 4.357 4.357 4.197 0.160 RESID 81 (L): C 177.214 177.214 177.815 -0.601 RESID 81 (L): CA 55.371 55.371 57.285 -1.914 RESID 81 (L): CB 42.487 42.487 42.462 0.024 RESID 81 (L): H 7.996 7.996 7.886 0.110 RESID 82 (E): N 120.499 120.499 115.571 4.928 RESID 82 (E): HA 4.342 4.342 4.386 -0.044 RESID 82 (E): C 175.875 175.875 177.142 -1.267 RESID 82 (E): CA 56.331 56.331 56.075 0.256 RESID 82 (E): CB 30.322 30.322 30.328 -0.005 RESID 82 (E): H 8.262 8.262 7.907 0.355 N HA C CA CB H RESID 4 (Q): -2.010 -0.174 -0.702 -0.390 -1.133 0.009 RESID 5 (P): ----- -0.517 ----- 1.464 -0.048 ----- RESID 6 (G): ----- ----- 0.164 1.328 ----- ----- RESID 7 (K): -3.357 0.255 1.555 -0.552 -0.449 -0.961 RESID 8 (Y): 0.683 -0.285 -0.475 2.573 0.093 -0.250 RESID 9 (S): 1.677 0.043 -0.684 0.431 -0.598 0.350 RESID 10 (Q): -0.604 -0.081 -0.882 0.718 -0.274 -0.076 RESID 11 (L): -2.143 0.211 1.778 0.002 -0.018 -0.097 RESID 12 (V): 3.453 -0.191 -1.276 1.289 -0.303 0.471 RESID 13 (V): -0.975 -0.179 -0.264 0.274 0.411 -0.212 RESID 14 (E): -1.373 0.010 0.608 -0.561 -0.181 0.862 RESID 15 (T): -0.726 -0.176 -1.042 0.228 -0.803 0.221 RESID 16 (I): 0.438 -0.204 1.976 1.755 0.656 0.289 RESID 17 (R): 0.426 -0.044 -0.014 0.399 0.215 0.874 RESID 18 (R): 0.485 -0.144 0.525 0.705 0.272 0.224 RESID 19 (L): 1.374 -0.192 1.061 1.409 -0.043 0.514 RESID 20 (G): -1.128 ----- 1.223 2.013 ----- -0.610 RESID 21 (E): -1.295 0.232 2.368 0.809 1.584 0.544 RESID 22 (R): ----- -0.057 0.159 1.220 -0.039 ----- RESID 23 (N): -1.584 0.369 0.114 -0.998 -0.334 0.247 RESID 24 (G): -0.963 ----- -0.818 0.240 ----- -0.374 RESID 25 (S): -3.990 0.453 -1.423 1.019 0.977 0.265 RESID 26 (S): -3.094 0.514 -1.259 -2.176 1.462 -0.118 RESID 27 (L): -6.559 -0.111 0.287 0.846 -1.014 0.681 RESID 28 (A): -1.077 0.089 0.810 0.290 0.180 0.777 RESID 29 (K): 0.676 -0.002 0.010 -0.148 0.412 0.478 RESID 30 (I): -0.226 -0.154 -0.419 -0.239 0.596 0.299 RESID 31 (Y): -0.939 -0.070 -1.866 -0.892 -0.247 1.043 RESID 32 (T): -0.357 -0.429 -0.560 0.979 0.297 0.128 RESID 33 (E): -1.211 -0.165 0.191 -0.897 0.571 -0.301 RESID 34 (A): 1.988 -0.315 -0.848 0.410 -0.341 1.160 RESID 35 (K): -3.190 -0.498 -0.693 -0.359 -0.592 -0.108 RESID 36 (K): -1.638 -0.162 0.593 -0.105 0.674 -0.370 RESID 37 (V): 3.014 -0.084 1.855 1.581 0.054 0.231 RESID 38 (P): ----- -0.085 0.120 0.910 -0.097 ----- RESID 39 (W): -6.235 0.081 0.368 -2.131 0.218 -1.149 RESID 40 (F): 1.150 -0.360 -0.180 1.696 0.270 0.397 RESID 41 (D): -0.923 0.022 -0.835 -0.326 -0.519 -1.064 RESID 42 (Q): 0.197 -0.209 0.927 0.284 -0.942 0.231 RESID 43 (Q): -0.073 0.064 -0.009 0.213 -0.059 0.531 RESID 44 (N): -0.529 0.104 -0.763 -0.471 1.737 0.030 RESID 45 (G): 0.459 ----- -0.242 1.572 ----- 0.201 RESID 46 (R): 1.332 -0.358 0.249 0.965 -0.502 0.444 RESID 47 (T): -0.130 -0.393 -0.772 -0.617 -0.457 -0.165 RESID 48 (Y): 0.117 0.193 2.055 -1.496 -1.729 0.127 RESID 49 (L): 0.965 -0.003 -0.846 0.260 0.695 0.274 RESID 50 (K): -0.377 -0.121 -0.116 1.313 -0.016 0.089 RESID 51 (Y): -0.012 -0.029 0.813 -1.383 -1.181 0.073 RESID 52 (S): 1.153 0.063 -0.730 0.636 0.695 0.102 RESID 53 (I): -0.663 -0.170 -0.571 0.296 0.134 0.168 RESID 54 (K): -1.831 0.075 0.315 0.215 -0.194 0.069 RESID 55 (A): -0.515 -0.044 0.219 0.049 -0.401 -0.191 RESID 56 (L): 0.620 0.373 1.107 -1.386 0.710 0.430 RESID 57 (V): 2.805 0.330 1.342 -1.114 0.472 0.434 RESID 58 (Q): 0.116 0.028 0.105 0.276 -0.473 0.237 RESID 59 (N): -1.421 0.119 0.453 -2.335 -1.281 -0.086 RESID 60 (D): -2.878 0.061 -0.854 0.095 1.098 -0.078 RESID 61 (T): 6.806 -0.249 0.719 1.958 -2.157 0.520 RESID 62 (L): -2.039 -0.062 -0.618 -1.514 0.062 0.098 RESID 63 (L): -3.386 -0.082 -0.101 -0.710 1.174 0.376 RESID 64 (Q): -0.183 0.086 0.455 -0.766 0.626 0.284 RESID 65 (V): -0.267 -0.279 1.534 0.312 -0.627 -0.176 RESID 66 (K): -0.228 -0.557 0.020 1.638 -2.365 0.008 RESID 67 (G): -4.555 ----- -1.143 -0.778 ----- -0.452 RESID 68 (T): -5.963 0.194 -0.567 -3.263 0.987 -0.021 RESID 69 (G): 3.427 ----- 1.454 0.685 ----- 0.235 RESID 70 (A): ----- -0.221 1.394 1.694 -1.369 ----- RESID 71 (N): -3.897 0.429 -1.347 -2.700 0.480 -0.606 RESID 72 (G): -1.591 ----- 0.034 0.658 ----- -0.129 RESID 73 (S): -5.756 -0.460 -0.211 -0.119 -0.165 -0.295 RESID 74 (F): -0.382 0.041 -0.669 0.418 -0.988 -0.455 RESID 75 (K): 0.052 0.126 1.207 -1.285 1.340 0.542 RESID 76 (L): 1.285 -0.102 0.454 0.098 -0.671 0.147 RESID 77 (N): -1.697 -0.259 0.556 -2.077 -3.240 -0.387 RESID 78 (R): 7.379 -0.183 1.958 1.100 -1.306 0.704 RESID 79 (K): -1.552 -0.102 -0.053 1.130 0.773 -0.617 RESID 80 (K): 0.805 0.004 -0.697 -1.498 1.068 -0.501 RESID 81 (L): 3.115 0.160 -0.601 -1.914 0.024 0.110 RESID 82 (E): 4.928 -0.044 -1.267 0.256 -0.005 0.355 DATA CS_STAT_INFO N RMS: 2.578 ppm Count: 74 Average Difference: 0.468 +/- 2.553 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 87 Average Difference: 0.033 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.947 ppm Count: 79 Average Difference: -0.092 +/- 0.948 ppm DATA CS_STAT_INFO CA RMS: 1.191 ppm Count: 80 Average Difference: -0.066 +/- 1.197 ppm DATA CS_STAT_INFO CB RMS: 0.901 ppm Count: 73 Average Difference: 0.092 +/- 0.903 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 74 Average Difference: -0.095 +/- 0.450 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.270 4.270 4.715 -0.445 RESID 3 (M): C 175.362 175.362 174.944 0.418 RESID 3 (M): CA 55.318 55.318 54.948 0.370 RESID 3 (M): CB 32.724 32.724 33.450 -0.726 RESID 4 (Q): N 122.983 122.983 123.395 -0.412 RESID 4 (Q): HA 4.563 4.563 4.968 -0.405 RESID 4 (Q): C 173.835 173.835 173.841 -0.006 RESID 4 (Q): CA 53.521 53.521 54.581 -1.060 RESID 4 (Q): CB 28.765 28.765 30.653 -1.888 RESID 4 (Q): H 8.267 8.267 8.738 -0.471 RESID 5 (P): HA 3.968 3.968 4.582 -0.614 RESID 5 (P): CA 63.992 63.992 62.639 1.353 RESID 5 (P): CB 31.696 31.696 32.345 -0.649 RESID 6 (G): C 175.512 175.512 173.823 1.689 RESID 6 (G): CA 46.036 46.036 44.662 1.374 RESID 7 (K): N 121.187 121.187 122.613 -1.426 RESID 7 (K): HA 4.152 4.152 4.120 0.032 RESID 7 (K): C 179.107 179.107 176.696 2.411 RESID 7 (K): CA 57.955 57.955 55.793 2.162 RESID 7 (K): CB 31.641 31.641 32.859 -1.218 RESID 7 (K): H 7.788 7.788 8.122 -0.334 RESID 8 (Y): N 119.428 119.428 121.159 -1.731 RESID 8 (Y): HA 4.302 4.302 4.680 -0.378 RESID 8 (Y): C 177.544 177.544 177.910 -0.366 RESID 8 (Y): CA 63.600 63.600 61.592 2.008 RESID 8 (Y): CB 38.170 38.170 38.086 0.084 RESID 8 (Y): H 8.197 8.197 8.649 -0.452 RESID 9 (S): N 116.845 116.845 114.984 1.861 RESID 9 (S): HA 4.241 4.241 4.117 0.124 RESID 9 (S): C 175.982 175.982 176.467 -0.485 RESID 9 (S): CA 62.258 62.258 61.622 0.636 RESID 9 (S): CB 62.254 62.254 62.461 -0.207 RESID 9 (S): H 8.279 8.279 8.808 -0.529 RESID 10 (Q): N 120.862 120.862 122.700 -1.838 RESID 10 (Q): HA 4.086 4.086 4.168 -0.082 RESID 10 (Q): C 177.779 177.779 178.140 -0.361 RESID 10 (Q): CA 58.742 58.742 58.317 0.425 RESID 10 (Q): CB 27.900 27.900 28.563 -0.663 RESID 10 (Q): H 7.765 7.765 8.010 -0.245 RESID 11 (L): N 119.752 119.752 120.941 -1.189 RESID 11 (L): HA 4.394 4.394 4.394 -0.000 RESID 11 (L): C 180.357 180.357 179.089 1.268 RESID 11 (L): CA 57.715 57.715 57.602 0.113 RESID 11 (L): CB 41.938 41.938 41.950 -0.012 RESID 11 (L): H 7.805 7.805 8.035 -0.230 RESID 12 (V): N 122.619 122.619 119.040 3.579 RESID 12 (V): HA 3.331 3.331 3.633 -0.302 RESID 12 (V): C 176.841 176.841 177.935 -1.094 RESID 12 (V): CA 68.417 68.417 67.004 1.413 RESID 12 (V): CB 31.319 31.319 31.668 -0.349 RESID 12 (V): H 8.355 8.355 7.877 0.478 RESID 13 (V): N 118.472 118.472 119.736 -1.264 RESID 13 (V): HA 3.394 3.394 3.597 -0.203 RESID 13 (V): C 177.622 177.622 178.157 -0.535 RESID 13 (V): CA 67.767 67.767 67.108 0.659 RESID 13 (V): CB 31.904 31.904 31.328 0.576 RESID 13 (V): H 7.636 7.636 7.566 0.070 RESID 14 (E): N 117.137 117.137 119.657 -2.520 RESID 14 (E): HA 4.074 4.074 4.011 0.063 RESID 14 (E): C 179.576 179.576 179.132 0.444 RESID 14 (E): CA 58.829 58.829 59.788 -0.959 RESID 14 (E): CB 29.400 29.400 29.456 -0.056 RESID 14 (E): H 8.642 8.642 8.504 0.138 RESID 15 (T): N 116.678 116.678 116.881 -0.203 RESID 15 (T): HA 3.859 3.859 4.045 -0.186 RESID 15 (T): C 175.669 175.669 176.549 -0.880 RESID 15 (T): CA 67.743 67.743 67.571 0.172 RESID 15 (T): CB 67.761 67.761 68.544 -0.783 RESID 15 (T): H 8.354 8.354 8.005 0.349 RESID 16 (I): N 121.241 121.241 121.230 0.011 RESID 16 (I): HA 3.504 3.504 3.854 -0.350 RESID 16 (I): C 179.576 179.576 178.160 1.416 RESID 16 (I): CA 66.854 66.854 64.781 2.073 RESID 16 (I): CB 38.208 38.208 37.637 0.571 RESID 16 (I): H 8.342 8.342 7.987 0.355 RESID 17 (R): N 120.540 120.540 120.282 0.258 RESID 17 (R): HA 3.982 3.982 4.042 -0.060 RESID 17 (R): C 178.482 178.482 178.364 0.118 RESID 17 (R): CA 59.527 59.527 59.163 0.363 RESID 17 (R): CB 30.302 30.302 30.192 0.110 RESID 17 (R): H 8.496 8.496 7.794 0.702 RESID 18 (R): N 118.955 118.955 117.870 1.085 RESID 18 (R): HA 3.990 3.990 4.168 -0.177 RESID 18 (R): C 178.794 178.794 178.454 0.340 RESID 18 (R): CA 59.015 59.015 58.429 0.586 RESID 18 (R): CB 30.111 30.111 30.405 -0.294 RESID 18 (R): H 8.257 8.257 7.892 0.365 RESID 19 (L): N 118.486 118.486 117.651 0.835 RESID 19 (L): HA 4.053 4.053 4.205 -0.152 RESID 19 (L): C 179.419 179.419 178.016 1.403 RESID 19 (L): CA 57.102 57.102 56.023 1.079 RESID 19 (L): CB 42.296 42.296 42.330 -0.034 RESID 19 (L): H 8.179 8.179 8.023 0.156 RESID 20 (G): N 104.303 104.303 105.677 -1.374 RESID 20 (G): C 175.200 175.200 174.221 0.979 RESID 20 (G): CA 47.485 47.485 45.463 2.022 RESID 20 (G): H 7.520 7.520 8.083 -0.563 RESID 21 (E): N 118.725 118.725 120.741 -2.016 RESID 21 (E): HA 4.220 4.220 4.002 0.218 RESID 21 (E): C 179.280 179.280 177.891 1.389 RESID 21 (E): CA 57.569 57.569 56.995 0.574 RESID 21 (E): CB 29.980 29.980 28.590 1.390 RESID 21 (E): H 8.674 8.674 8.215 0.459 RESID 22 (R): HA 4.005 4.005 4.055 -0.050 RESID 22 (R): C 177.150 177.150 176.477 0.673 RESID 22 (R): CA 59.467 59.467 58.599 0.868 RESID 22 (R): CB 29.953 29.953 30.134 -0.181 RESID 23 (N): N 114.707 114.707 117.309 -2.602 RESID 23 (N): HA 4.998 4.998 4.802 0.196 RESID 23 (N): C 174.888 174.888 173.944 0.944 RESID 23 (N): CA 51.900 51.900 52.338 -0.438 RESID 23 (N): CB 38.504 38.504 39.091 -0.587 RESID 23 (N): H 8.662 8.662 8.182 0.480 RESID 24 (G): N 104.147 104.147 107.660 -3.513 RESID 24 (G): C 172.075 172.075 173.759 -1.684 RESID 24 (G): CA 44.700 44.700 44.804 -0.104 RESID 24 (G): H 7.130 7.130 7.770 -0.640 RESID 25 (S): N 113.134 113.134 118.181 -5.047 RESID 25 (S): HA 5.329 5.329 4.691 0.638 RESID 25 (S): C 173.716 173.716 174.738 -1.022 RESID 25 (S): CA 57.259 57.259 58.052 -0.793 RESID 25 (S): CB 66.600 66.600 64.254 2.346 RESID 25 (S): H 8.661 8.661 8.438 0.223 RESID 26 (S): N 121.159 121.159 122.494 -1.335 RESID 26 (S): HA 4.962 4.962 4.586 0.376 RESID 26 (S): C 174.732 174.732 176.125 -1.393 RESID 26 (S): CA 56.600 56.600 58.317 -1.717 RESID 26 (S): CB 65.369 65.369 63.658 1.711 RESID 26 (S): H 8.841 8.841 8.991 -0.150 RESID 27 (L): N 121.372 121.372 125.186 -3.814 RESID 27 (L): HA 4.105 4.105 4.252 -0.147 RESID 27 (L): C 177.935 177.935 178.074 -0.139 RESID 27 (L): CA 58.827 58.827 58.520 0.307 RESID 27 (L): CB 40.941 40.941 41.984 -1.044 RESID 27 (L): H 9.303 9.303 8.549 0.754 RESID 28 (A): N 119.606 119.606 119.668 -0.062 RESID 28 (A): HA 4.162 4.162 4.084 0.078 RESID 28 (A): C 180.279 180.279 179.372 0.907 RESID 28 (A): CA 55.725 55.725 55.344 0.381 RESID 28 (A): CB 18.247 18.247 18.045 0.202 RESID 28 (A): H 8.509 8.509 7.944 0.565 RESID 29 (K): N 120.138 120.138 119.429 0.709 RESID 29 (K): HA 4.129 4.129 4.118 0.011 RESID 29 (K): C 178.950 178.950 178.820 0.130 RESID 29 (K): CA 58.585 58.585 58.650 -0.065 RESID 29 (K): CB 32.483 32.483 31.975 0.508 RESID 29 (K): H 7.873 7.873 8.219 -0.346 RESID 30 (I): N 119.535 119.535 119.796 -0.261 RESID 30 (I): HA 3.505 3.505 3.730 -0.225 RESID 30 (I): C 177.466 177.466 177.541 -0.075 RESID 30 (I): CA 65.361 65.361 65.199 0.162 RESID 30 (I): CB 38.622 38.622 38.278 0.344 RESID 30 (I): H 8.505 8.505 8.235 0.270 RESID 31 (Y): N 119.439 119.439 120.865 -1.426 RESID 31 (Y): HA 3.968 3.968 4.036 -0.068 RESID 31 (Y): C 175.513 175.513 177.514 -2.001 RESID 31 (Y): CA 60.900 60.900 62.306 -1.406 RESID 31 (Y): CB 37.939 37.939 38.279 -0.340 RESID 31 (Y): H 9.231 9.231 8.286 0.945 RESID 32 (T): N 113.378 113.378 113.232 0.146 RESID 32 (T): HA 3.314 3.314 3.815 -0.501 RESID 32 (T): C 175.435 175.435 175.893 -0.458 RESID 32 (T): CA 66.900 66.900 66.664 0.236 RESID 32 (T): CB 68.631 68.631 68.459 0.172 RESID 32 (T): H 7.936 7.936 7.939 -0.003 RESID 33 (E): N 117.565 117.565 118.275 -0.710 RESID 33 (E): HA 4.050 4.050 4.246 -0.196 RESID 33 (E): C 178.716 178.716 177.971 0.745 RESID 33 (E): CA 57.200 57.200 57.466 -0.266 RESID 33 (E): CB 29.963 29.963 29.273 0.690 RESID 33 (E): H 7.359 7.359 7.674 -0.315 RESID 34 (A): N 124.323 124.323 122.279 2.044 RESID 34 (A): HA 3.629 3.629 4.126 -0.497 RESID 34 (A): C 177.232 177.232 177.703 -0.471 RESID 34 (A): CA 54.654 54.654 54.026 0.628 RESID 34 (A): CB 18.291 18.291 19.274 -0.983 RESID 34 (A): H 8.940 8.940 7.479 1.461 RESID 35 (K): N 110.920 110.920 114.731 -3.811 RESID 35 (K): HA 2.779 2.779 2.588 0.191 RESID 35 (K): C 176.060 176.060 176.629 -0.569 RESID 35 (K): CA 56.704 56.704 56.635 0.069 RESID 35 (K): CB 30.798 30.798 30.927 -0.129 RESID 35 (K): H 7.277 7.277 7.170 0.107 RESID 36 (K): N 116.850 116.850 118.034 -1.184 RESID 36 (K): HA 3.920 3.920 4.105 -0.185 RESID 36 (K): C 177.544 177.544 176.436 1.108 RESID 36 (K): CA 56.783 56.783 56.815 -0.032 RESID 36 (K): CB 33.044 33.044 32.346 0.697 RESID 36 (K): H 6.808 6.808 7.549 -0.741 RESID 37 (V): N 120.331 120.331 117.457 2.874 RESID 37 (V): HA 4.144 4.144 4.155 -0.011 RESID 37 (V): C 177.134 177.134 175.210 1.924 RESID 37 (V): CA 60.228 60.228 58.785 1.443 RESID 37 (V): CB 31.061 31.061 30.766 0.295 RESID 37 (V): H 7.413 7.413 7.170 0.243 RESID 38 (P): HA 4.306 4.306 4.418 -0.112 RESID 38 (P): C 176.763 176.763 176.594 0.169 RESID 38 (P): CA 65.420 65.420 64.503 0.917 RESID 38 (P): CB 31.961 31.961 32.150 -0.189 RESID 39 (W): N 110.211 110.211 116.372 -6.161 RESID 39 (W): HA 4.724 4.724 4.685 0.039 RESID 39 (W): C 176.216 176.216 175.727 0.489 RESID 39 (W): CA 53.500 53.500 54.635 -1.135 RESID 39 (W): CB 28.927 28.927 28.649 0.278 RESID 39 (W): H 6.356 6.356 7.472 -1.116 RESID 40 (F): N 124.624 124.624 123.742 0.882 RESID 40 (F): HA 3.696 3.696 4.280 -0.584 RESID 40 (F): C 174.966 174.966 174.466 0.500 RESID 40 (F): CA 60.208 60.208 58.392 1.817 RESID 40 (F): CB 39.778 39.778 39.217 0.561 RESID 40 (F): H 7.282 7.282 6.844 0.438 RESID 41 (D): N 127.204 127.204 128.909 -1.705 RESID 41 (D): HA 4.642 4.642 4.649 -0.007 RESID 41 (D): C 175.904 175.904 176.838 -0.934 RESID 41 (D): CA 53.329 53.329 53.711 -0.382 RESID 41 (D): CB 41.280 41.280 42.113 -0.833 RESID 41 (D): H 7.038 7.038 8.178 -1.140 RESID 42 (Q): N 125.531 125.531 124.795 0.736 RESID 42 (Q): HA 4.177 4.177 4.382 -0.205 RESID 42 (Q): C 178.169 178.169 177.029 1.140 RESID 42 (Q): CA 57.959 57.959 57.922 0.037 RESID 42 (Q): CB 27.522 27.522 28.471 -0.949 RESID 42 (Q): H 9.072 9.072 8.877 0.195 RESID 43 (Q): N 118.221 118.221 118.278 -0.057 RESID 43 (Q): HA 4.327 4.327 4.323 0.004 RESID 43 (Q): C 177.154 177.154 177.112 0.042 RESID 43 (Q): CA 58.141 58.141 57.327 0.814 RESID 43 (Q): CB 29.254 29.254 29.604 -0.350 RESID 43 (Q): H 8.356 8.356 7.875 0.481 RESID 44 (N): N 115.402 115.402 116.334 -0.932 RESID 44 (N): HA 4.731 4.731 4.654 0.077 RESID 44 (N): C 175.200 175.200 176.132 -0.932 RESID 44 (N): CA 52.600 52.600 53.155 -0.555 RESID 44 (N): CB 41.059 41.059 39.422 1.637 RESID 44 (N): H 8.163 8.163 8.157 0.006 RESID 45 (G): N 109.680 109.680 109.319 0.361 RESID 45 (G): C 175.200 175.200 175.368 -0.168 RESID 45 (G): CA 48.200 48.200 46.618 1.582 RESID 45 (G): H 8.094 8.094 8.184 -0.090 RESID 46 (R): N 121.367 121.367 120.288 1.079 RESID 46 (R): HA 3.889 3.889 4.361 -0.472 RESID 46 (R): C 178.091 178.091 177.723 0.368 RESID 46 (R): CA 60.870 60.870 60.353 0.516 RESID 46 (R): CB 29.283 29.283 29.861 -0.578 RESID 46 (R): H 8.893 8.893 8.530 0.363 RESID 47 (T): N 116.630 116.630 116.049 0.581 RESID 47 (T): HA 3.668 3.668 4.032 -0.364 RESID 47 (T): C 176.060 176.060 176.891 -0.831 RESID 47 (T): CA 66.345 66.345 67.279 -0.934 RESID 47 (T): CB 67.794 67.794 67.983 -0.189 RESID 47 (T): H 7.397 7.397 7.513 -0.116 RESID 48 (Y): N 120.826 120.826 120.825 0.001 RESID 48 (Y): HA 4.413 4.413 4.177 0.236 RESID 48 (Y): C 180.279 180.279 177.945 2.334 RESID 48 (Y): CA 57.920 57.920 60.411 -2.491 RESID 48 (Y): CB 35.100 35.100 36.964 -1.864 RESID 48 (Y): H 7.529 7.529 7.393 0.136 RESID 49 (L): N 120.670 120.670 119.627 1.043 RESID 49 (L): HA 4.063 4.063 4.069 -0.006 RESID 49 (L): C 178.091 178.091 179.170 -1.079 RESID 49 (L): CA 58.259 58.259 58.041 0.218 RESID 49 (L): CB 42.259 42.259 41.760 0.499 RESID 49 (L): H 8.847 8.847 8.426 0.421 RESID 50 (K): N 119.596 119.596 119.489 0.107 RESID 50 (K): HA 3.770 3.770 3.882 -0.112 RESID 50 (K): C 179.263 179.263 179.325 -0.062 RESID 50 (K): CA 60.637 60.637 59.303 1.334 RESID 50 (K): CB 31.998 31.998 32.117 -0.119 RESID 50 (K): H 8.001 8.001 8.069 -0.068 RESID 51 (Y): N 118.606 118.606 118.946 -0.340 RESID 51 (Y): HA 4.299 4.299 4.314 -0.015 RESID 51 (Y): C 179.107 179.107 178.298 0.809 RESID 51 (Y): CA 60.238 60.238 61.627 -1.389 RESID 51 (Y): CB 37.337 37.337 38.382 -1.045 RESID 51 (Y): H 8.274 8.274 8.321 -0.047 RESID 52 (S): N 117.699 117.699 117.014 0.685 RESID 52 (S): HA 4.227 4.227 4.220 0.007 RESID 52 (S): C 175.669 175.669 176.716 -1.047 RESID 52 (S): CA 63.312 63.312 62.455 0.858 RESID 52 (S): CB 63.520 63.520 62.789 0.730 RESID 52 (S): H 8.303 8.303 8.040 0.263 RESID 53 (I): N 121.571 121.571 122.366 -0.795 RESID 53 (I): HA 3.281 3.281 3.480 -0.199 RESID 53 (I): C 176.685 176.685 177.238 -0.553 RESID 53 (I): CA 66.039 66.039 65.709 0.330 RESID 53 (I): CB 37.522 37.522 37.404 0.118 RESID 53 (I): H 8.543 8.543 8.506 0.037 RESID 54 (K): N 117.799 117.799 119.985 -2.186 RESID 54 (K): HA 3.877 3.877 3.872 0.005 RESID 54 (K): C 179.107 179.107 178.800 0.307 RESID 54 (K): CA 59.852 59.852 59.416 0.436 RESID 54 (K): CB 32.014 32.014 32.094 -0.081 RESID 54 (K): H 7.572 7.572 7.602 -0.030 RESID 55 (A): N 121.284 121.284 121.757 -0.473 RESID 55 (A): HA 4.115 4.115 4.131 -0.016 RESID 55 (A): C 180.201 180.201 180.065 0.136 RESID 55 (A): CA 54.997 54.997 55.078 -0.081 RESID 55 (A): CB 17.920 17.920 18.446 -0.526 RESID 55 (A): H 7.669 7.669 7.940 -0.271 RESID 56 (L): N 119.236 119.236 118.205 1.031 RESID 56 (L): HA 4.420 4.420 4.094 0.326 RESID 56 (L): C 179.966 179.966 178.854 1.112 RESID 56 (L): CA 56.094 56.094 57.178 -1.084 RESID 56 (L): CB 42.361 42.361 41.802 0.559 RESID 56 (L): H 8.302 8.302 7.812 0.490 RESID 57 (V): N 122.357 122.357 120.402 1.955 RESID 57 (V): HA 4.367 4.367 4.053 0.314 RESID 57 (V): C 180.669 180.669 179.375 1.294 RESID 57 (V): CA 65.106 65.106 66.339 -1.233 RESID 57 (V): CB 32.006 32.006 31.593 0.413 RESID 57 (V): H 8.555 8.555 8.277 0.278 RESID 58 (Q): N 120.472 120.472 120.324 0.148 RESID 58 (Q): HA 4.125 4.125 4.111 0.014 RESID 58 (Q): C 177.154 177.154 177.311 -0.157 RESID 58 (Q): CA 58.820 58.820 58.683 0.137 RESID 58 (Q): CB 28.200 28.200 28.631 -0.431 RESID 58 (Q): H 8.078 8.078 8.302 -0.224 RESID 59 (N): N 114.176 114.176 115.358 -1.182 RESID 59 (N): HA 4.879 4.879 4.808 0.071 RESID 59 (N): C 175.122 175.122 174.031 1.091 RESID 59 (N): CA 51.580 51.580 53.177 -1.597 RESID 59 (N): CB 37.696 37.696 38.493 -0.797 RESID 59 (N): H 7.704 7.704 7.663 0.041 RESID 60 (D): N 113.376 113.376 115.806 -2.430 RESID 60 (D): HA 4.463 4.463 4.323 0.140 RESID 60 (D): C 175.279 175.279 175.974 -0.695 RESID 60 (D): CA 56.072 56.072 55.763 0.309 RESID 60 (D): CB 39.909 39.909 39.285 0.624 RESID 60 (D): H 7.900 7.900 7.793 0.107 RESID 61 (T): N 117.382 117.382 110.363 7.019 RESID 61 (T): HA 4.097 4.097 4.329 -0.232 RESID 61 (T): C 174.966 174.966 174.519 0.447 RESID 61 (T): CA 67.141 67.141 65.115 2.026 RESID 61 (T): CB 68.143 68.143 69.978 -1.835 RESID 61 (T): H 8.776 8.776 8.158 0.618 RESID 62 (L): N 118.406 118.406 120.628 -2.222 RESID 62 (L): HA 5.163 5.163 5.247 -0.084 RESID 62 (L): C 175.122 175.122 175.627 -0.505 RESID 62 (L): CA 51.841 51.841 53.302 -1.461 RESID 62 (L): CB 45.465 45.465 45.944 -0.479 RESID 62 (L): H 7.653 7.653 7.729 -0.076 RESID 63 (L): N 119.075 119.075 121.914 -2.839 RESID 63 (L): HA 4.650 4.650 4.744 -0.094 RESID 63 (L): C 175.904 175.904 175.946 -0.042 RESID 63 (L): CA 53.024 53.024 53.840 -0.816 RESID 63 (L): CB 44.041 44.041 43.674 0.367 RESID 63 (L): H 9.145 9.145 8.799 0.346 RESID 64 (Q): N 123.978 123.978 123.732 0.246 RESID 64 (Q): HA 4.576 4.576 4.694 -0.118 RESID 64 (Q): C 175.435 175.435 175.439 -0.004 RESID 64 (Q): CA 55.026 55.026 54.992 0.034 RESID 64 (Q): CB 29.256 29.256 28.200 1.056 RESID 64 (Q): H 8.995 8.995 8.810 0.185 RESID 65 (V): N 126.750 126.750 127.745 -0.995 RESID 65 (V): HA 4.025 4.025 4.047 -0.022 RESID 65 (V): C 175.747 175.747 174.709 1.038 RESID 65 (V): CA 61.920 61.920 62.356 -0.437 RESID 65 (V): CB 32.502 32.502 30.667 1.835 RESID 65 (V): H 8.520 8.520 8.451 0.069 RESID 66 (K): N 124.150 124.150 127.170 -3.020 RESID 66 (K): HA 4.212 4.212 4.332 -0.120 RESID 66 (K): C 176.607 176.607 177.371 -0.764 RESID 66 (K): CA 56.776 56.776 55.368 1.408 RESID 66 (K): CB 33.019 33.019 33.077 -0.058 RESID 66 (K): H 8.311 8.311 8.011 0.300 RESID 67 (G): N 109.952 109.952 110.088 -0.136 RESID 67 (G): C 173.716 173.716 175.275 -1.559 RESID 67 (G): CA 44.902 44.902 46.084 -1.182 RESID 67 (G): H 8.401 8.401 8.820 -0.419 RESID 68 (T): N 111.619 111.619 115.316 -3.697 RESID 68 (T): HA 4.399 4.399 4.287 0.112 RESID 68 (T): C 175.279 175.279 175.369 -0.090 RESID 68 (T): CA 61.243 61.243 63.286 -2.043 RESID 68 (T): CB 69.860 69.860 69.450 0.410 RESID 68 (T): H 8.032 8.032 8.108 -0.076 RESID 69 (G): N 111.951 111.951 108.775 3.176 RESID 69 (G): C 174.572 174.572 173.836 0.736 RESID 69 (G): CA 45.580 45.580 45.419 0.161 RESID 69 (G): H 8.581 8.581 7.965 0.616 RESID 70 (A): HA 4.302 4.302 3.851 0.451 RESID 70 (A): C 177.774 177.774 178.089 -0.315 RESID 70 (A): CA 53.061 53.061 53.700 -0.639 RESID 70 (A): CB 18.921 18.921 17.546 1.375 RESID 71 (N): N 115.782 115.782 120.203 -4.421 RESID 71 (N): HA 4.880 4.880 4.522 0.358 RESID 71 (N): C 174.966 174.966 175.439 -0.473 RESID 71 (N): CA 52.744 52.744 54.057 -1.313 RESID 71 (N): CB 39.217 39.217 39.019 0.198 RESID 71 (N): H 8.151 8.151 8.414 -0.263 RESID 72 (G): N 107.783 107.783 107.741 0.042 RESID 72 (G): C 172.700 172.700 173.337 -0.637 RESID 72 (G): CA 44.902 44.902 44.370 0.532 RESID 72 (G): H 8.051 8.051 7.771 0.280 RESID 73 (S): N 114.063 114.063 119.777 -5.714 RESID 73 (S): HA 4.484 4.484 4.493 -0.009 RESID 73 (S): C 172.480 172.480 172.719 -0.239 RESID 73 (S): CA 56.717 56.717 58.249 -1.532 RESID 73 (S): CB 65.043 65.043 64.680 0.363 RESID 73 (S): H 7.761 7.761 8.138 -0.377 RESID 74 (F): N 119.449 119.449 119.445 0.004 RESID 74 (F): HA 5.482 5.482 5.611 -0.129 RESID 74 (F): C 174.185 174.185 174.672 -0.487 RESID 74 (F): CA 57.461 57.461 56.573 0.888 RESID 74 (F): CB 43.011 43.011 43.450 -0.439 RESID 74 (F): H 8.489 8.489 8.549 -0.060 RESID 75 (K): N 119.294 119.294 119.977 -0.683 RESID 75 (K): HA 4.959 4.959 4.846 0.113 RESID 75 (K): C 175.669 175.669 174.638 1.031 RESID 75 (K): CA 53.404 53.404 54.191 -0.787 RESID 75 (K): CB 37.239 37.239 35.928 1.311 RESID 75 (K): H 8.894 8.894 8.589 0.305 RESID 76 (L): N 121.201 121.201 121.030 0.171 RESID 76 (L): HA 4.372 4.372 4.668 -0.296 RESID 76 (L): C 177.075 177.075 177.344 -0.269 RESID 76 (L): CA 55.778 55.778 54.956 0.822 RESID 76 (L): CB 41.641 41.641 41.797 -0.156 RESID 76 (L): H 9.023 9.023 8.690 0.333 RESID 77 (N): N 120.222 120.222 123.454 -3.232 RESID 77 (N): HA 4.673 4.673 4.702 -0.029 RESID 77 (N): C 175.669 175.669 175.070 0.599 RESID 77 (N): CA 51.802 51.802 53.116 -1.314 RESID 77 (N): CB 37.863 37.863 39.351 -1.488 RESID 77 (N): H 8.333 8.333 8.311 0.022 RESID 78 (R): N 125.225 125.225 119.781 5.444 RESID 78 (R): HA 4.213 4.213 4.485 -0.272 RESID 78 (R): C 176.607 176.607 176.961 -0.354 RESID 78 (R): CA 57.376 57.376 54.877 2.499 RESID 78 (R): CB 30.041 30.041 30.558 -0.517 RESID 78 (R): H 8.373 8.373 8.534 -0.161 RESID 79 (K): N 119.831 119.831 123.176 -3.345 RESID 79 (K): HA 4.205 4.205 4.277 -0.072 RESID 79 (K): C 177.075 177.075 176.585 0.490 RESID 79 (K): CA 57.143 57.143 55.624 1.519 RESID 79 (K): CB 32.341 32.341 31.109 1.232 RESID 79 (K): H 8.095 8.095 8.693 -0.598 RESID 80 (K): N 119.767 119.767 119.740 0.027 RESID 80 (K): HA 4.304 4.304 4.012 0.292 RESID 80 (K): C 176.607 176.607 178.354 -1.747 RESID 80 (K): CA 56.085 56.085 58.368 -2.283 RESID 80 (K): CB 33.017 33.017 32.232 0.785 RESID 80 (K): H 7.671 7.671 7.818 -0.147 RESID 81 (L): N 121.868 121.868 118.757 3.111 RESID 81 (L): HA 4.357 4.357 4.040 0.317 RESID 81 (L): C 177.214 177.214 178.404 -1.190 RESID 81 (L): CA 55.371 55.371 57.163 -1.792 RESID 81 (L): CB 42.487 42.487 42.093 0.394 RESID 81 (L): H 7.996 7.996 8.177 -0.181 RESID 82 (E): N 120.499 120.499 113.569 6.930 RESID 82 (E): HA 4.342 4.342 4.482 -0.140 RESID 82 (E): C 175.875 175.875 176.946 -1.071 RESID 82 (E): CA 56.331 56.331 55.836 0.495 RESID 82 (E): CB 30.322 30.322 30.577 -0.255 RESID 82 (E): H 8.262 8.262 7.950 0.312 N HA C CA CB H RESID 4 (Q): -0.412 -0.405 -0.006 -1.060 -1.888 -0.471 RESID 5 (P): ----- -0.614 ----- 1.353 -0.649 ----- RESID 6 (G): ----- ----- 1.689 1.374 ----- ----- RESID 7 (K): -1.426 0.032 2.411 2.162 -1.218 -0.334 RESID 8 (Y): -1.731 -0.378 -0.366 2.008 0.084 -0.452 RESID 9 (S): 1.861 0.124 -0.485 0.636 -0.207 -0.529 RESID 10 (Q): -1.838 -0.082 -0.361 0.425 -0.663 -0.245 RESID 11 (L): -1.189 -0.000 1.268 0.113 -0.012 -0.230 RESID 12 (V): 3.579 -0.302 -1.094 1.413 -0.349 0.478 RESID 13 (V): -1.264 -0.203 -0.535 0.659 0.576 0.070 RESID 14 (E): -2.520 0.063 0.444 -0.959 -0.056 0.138 RESID 15 (T): -0.203 -0.186 -0.880 0.172 -0.783 0.349 RESID 16 (I): 0.011 -0.350 1.416 2.073 0.571 0.355 RESID 17 (R): 0.258 -0.060 0.118 0.363 0.110 0.702 RESID 18 (R): 1.085 -0.177 0.340 0.586 -0.294 0.365 RESID 19 (L): 0.835 -0.152 1.403 1.079 -0.034 0.156 RESID 20 (G): -1.374 ----- 0.979 2.022 ----- -0.563 RESID 21 (E): -2.016 0.218 1.389 0.574 1.390 0.459 RESID 22 (R): ----- -0.050 0.673 0.868 -0.181 ----- RESID 23 (N): -2.602 0.196 0.944 -0.438 -0.587 0.480 RESID 24 (G): -3.513 ----- -1.684 -0.104 ----- -0.640 RESID 25 (S): -5.047 0.638 -1.022 -0.793 2.346 0.223 RESID 26 (S): -1.335 0.376 -1.393 -1.717 1.711 -0.150 RESID 27 (L): -3.814 -0.147 -0.139 0.307 -1.044 0.754 RESID 28 (A): -0.062 0.078 0.907 0.381 0.202 0.565 RESID 29 (K): 0.709 0.011 0.130 -0.065 0.508 -0.346 RESID 30 (I): -0.261 -0.225 -0.075 0.162 0.344 0.270 RESID 31 (Y): -1.426 -0.068 -2.001 -1.406 -0.340 0.945 RESID 32 (T): 0.146 -0.501 -0.458 0.236 0.172 -0.003 RESID 33 (E): -0.710 -0.196 0.745 -0.266 0.690 -0.315 RESID 34 (A): 2.044 -0.497 -0.471 0.628 -0.983 1.461 RESID 35 (K): -3.811 0.191 -0.569 0.069 -0.129 0.107 RESID 36 (K): -1.184 -0.185 1.108 -0.032 0.697 -0.741 RESID 37 (V): 2.874 -0.011 1.924 1.443 0.295 0.243 RESID 38 (P): ----- -0.112 0.169 0.917 -0.189 ----- RESID 39 (W): -6.161 0.039 0.489 -1.135 0.278 -1.116 RESID 40 (F): 0.882 -0.584 0.500 1.817 0.561 0.438 RESID 41 (D): -1.705 -0.007 -0.934 -0.382 -0.833 -1.140 RESID 42 (Q): 0.736 -0.205 1.140 0.037 -0.949 0.195 RESID 43 (Q): -0.057 0.004 0.042 0.814 -0.350 0.481 RESID 44 (N): -0.932 0.077 -0.932 -0.555 1.637 0.006 RESID 45 (G): 0.361 ----- -0.168 1.582 ----- -0.090 RESID 46 (R): 1.079 -0.472 0.368 0.516 -0.578 0.363 RESID 47 (T): 0.581 -0.364 -0.831 -0.934 -0.189 -0.116 RESID 48 (Y): 0.001 0.236 2.334 -2.491 -1.864 0.136 RESID 49 (L): 1.043 -0.006 -1.079 0.218 0.499 0.421 RESID 50 (K): 0.107 -0.112 -0.062 1.334 -0.119 -0.068 RESID 51 (Y): -0.340 -0.015 0.809 -1.389 -1.045 -0.047 RESID 52 (S): 0.685 0.007 -1.047 0.858 0.730 0.263 RESID 53 (I): -0.795 -0.199 -0.553 0.330 0.118 0.037 RESID 54 (K): -2.186 0.005 0.307 0.436 -0.081 -0.030 RESID 55 (A): -0.473 -0.016 0.136 -0.081 -0.526 -0.271 RESID 56 (L): 1.031 0.326 1.112 -1.084 0.559 0.490 RESID 57 (V): 1.955 0.314 1.294 -1.233 0.413 0.278 RESID 58 (Q): 0.148 0.014 -0.157 0.137 -0.431 -0.224 RESID 59 (N): -1.182 0.071 1.091 -1.597 -0.797 0.041 RESID 60 (D): -2.430 0.140 -0.695 0.309 0.624 0.107 RESID 61 (T): 7.019 -0.232 0.447 2.026 -1.835 0.618 RESID 62 (L): -2.222 -0.084 -0.505 -1.461 -0.479 -0.076 RESID 63 (L): -2.839 -0.094 -0.042 -0.816 0.367 0.346 RESID 64 (Q): 0.246 -0.118 -0.004 0.034 1.056 0.185 RESID 65 (V): -0.995 -0.022 1.038 -0.437 1.835 0.069 RESID 66 (K): -3.020 -0.120 -0.764 1.408 -0.058 0.300 RESID 67 (G): -0.136 ----- -1.559 -1.182 ----- -0.419 RESID 68 (T): -3.697 0.112 -0.090 -2.043 0.410 -0.076 RESID 69 (G): 3.176 ----- 0.736 0.161 ----- 0.616 RESID 70 (A): ----- 0.451 -0.315 -0.639 1.375 ----- RESID 71 (N): -4.421 0.358 -0.473 -1.313 0.198 -0.263 RESID 72 (G): 0.042 ----- -0.637 0.532 ----- 0.280 RESID 73 (S): -5.714 -0.009 -0.239 -1.532 0.363 -0.377 RESID 74 (F): 0.004 -0.129 -0.487 0.888 -0.439 -0.060 RESID 75 (K): -0.683 0.113 1.031 -0.787 1.311 0.305 RESID 76 (L): 0.171 -0.296 -0.269 0.822 -0.156 0.333 RESID 77 (N): -3.232 -0.029 0.599 -1.314 -1.488 0.022 RESID 78 (R): 5.444 -0.272 -0.354 2.499 -0.517 -0.161 RESID 79 (K): -3.345 -0.072 0.490 1.519 1.232 -0.598 RESID 80 (K): 0.027 0.292 -1.747 -2.283 0.785 -0.147 RESID 81 (L): 3.111 0.317 -1.190 -1.792 0.394 -0.181 RESID 82 (E): 6.930 -0.140 -1.071 0.495 -0.255 0.312 DATA CS_STAT_INFO N RMS: 2.484 ppm Count: 74 Average Difference: 0.488 +/- 2.452 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 87 Average Difference: 0.013 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.942 ppm Count: 79 Average Difference: -0.059 +/- 0.946 ppm DATA CS_STAT_INFO CA RMS: 1.142 ppm Count: 80 Average Difference: -0.098 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 0.845 ppm Count: 73 Average Difference: -0.015 +/- 0.851 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 74 Average Difference: -0.058 +/- 0.438 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.270 4.270 4.861 -0.591 RESID 3 (M): C 175.362 175.362 175.085 0.277 RESID 3 (M): CA 55.318 55.318 55.263 0.055 RESID 3 (M): CB 32.724 32.724 31.966 0.758 RESID 4 (Q): N 122.983 122.983 125.783 -2.800 RESID 4 (Q): HA 4.563 4.563 4.875 -0.312 RESID 4 (Q): C 173.835 173.835 173.727 0.108 RESID 4 (Q): CA 53.521 53.521 53.523 -0.002 RESID 4 (Q): CB 28.765 28.765 28.578 0.188 RESID 4 (Q): H 8.267 8.267 8.499 -0.232 RESID 5 (P): HA 3.968 3.968 4.422 -0.454 RESID 5 (P): CA 63.992 63.992 62.729 1.263 RESID 5 (P): CB 31.696 31.696 30.426 1.270 RESID 6 (G): C 175.512 175.512 174.740 0.772 RESID 6 (G): CA 46.036 46.036 44.937 1.099 RESID 7 (K): N 121.187 121.187 126.684 -5.497 RESID 7 (K): HA 4.152 4.152 3.901 0.251 RESID 7 (K): C 179.107 179.107 178.040 1.067 RESID 7 (K): CA 57.955 57.955 58.851 -0.896 RESID 7 (K): CB 31.641 31.641 32.232 -0.591 RESID 7 (K): H 7.788 7.788 7.810 -0.022 RESID 8 (Y): N 119.428 119.428 118.526 0.902 RESID 8 (Y): HA 4.302 4.302 4.649 -0.347 RESID 8 (Y): C 177.544 177.544 178.155 -0.611 RESID 8 (Y): CA 63.600 63.600 61.617 1.983 RESID 8 (Y): CB 38.170 38.170 37.855 0.315 RESID 8 (Y): H 8.197 8.197 8.349 -0.152 RESID 9 (S): N 116.845 116.845 114.435 2.410 RESID 9 (S): HA 4.241 4.241 4.168 0.073 RESID 9 (S): C 175.982 175.982 176.652 -0.670 RESID 9 (S): CA 62.258 62.258 61.731 0.527 RESID 9 (S): CB 62.254 62.254 62.904 -0.650 RESID 9 (S): H 8.279 8.279 8.384 -0.105 RESID 10 (Q): N 120.862 120.862 119.993 0.869 RESID 10 (Q): HA 4.086 4.086 4.141 -0.055 RESID 10 (Q): C 177.779 177.779 178.660 -0.881 RESID 10 (Q): CA 58.742 58.742 57.934 0.808 RESID 10 (Q): CB 27.900 27.900 28.462 -0.562 RESID 10 (Q): H 7.765 7.765 7.949 -0.184 RESID 11 (L): N 119.752 119.752 122.310 -2.558 RESID 11 (L): HA 4.394 4.394 4.483 -0.089 RESID 11 (L): C 180.357 180.357 179.131 1.226 RESID 11 (L): CA 57.715 57.715 57.438 0.277 RESID 11 (L): CB 41.938 41.938 42.014 -0.076 RESID 11 (L): H 7.805 7.805 8.130 -0.325 RESID 12 (V): N 122.619 122.619 119.026 3.593 RESID 12 (V): HA 3.331 3.331 3.598 -0.267 RESID 12 (V): C 176.841 176.841 177.893 -1.052 RESID 12 (V): CA 68.417 68.417 66.954 1.463 RESID 12 (V): CB 31.319 31.319 31.610 -0.291 RESID 12 (V): H 8.355 8.355 7.689 0.666 RESID 13 (V): N 118.472 118.472 119.451 -0.979 RESID 13 (V): HA 3.394 3.394 3.601 -0.207 RESID 13 (V): C 177.622 177.622 178.131 -0.509 RESID 13 (V): CA 67.767 67.767 66.899 0.868 RESID 13 (V): CB 31.904 31.904 31.262 0.642 RESID 13 (V): H 7.636 7.636 7.556 0.080 RESID 14 (E): N 117.137 117.137 119.711 -2.574 RESID 14 (E): HA 4.074 4.074 3.981 0.093 RESID 14 (E): C 179.576 179.576 179.079 0.497 RESID 14 (E): CA 58.829 58.829 59.725 -0.896 RESID 14 (E): CB 29.400 29.400 29.436 -0.036 RESID 14 (E): H 8.642 8.642 8.057 0.585 RESID 15 (T): N 116.678 116.678 117.199 -0.521 RESID 15 (T): HA 3.859 3.859 4.009 -0.150 RESID 15 (T): C 175.669 175.669 176.642 -0.973 RESID 15 (T): CA 67.743 67.743 67.206 0.537 RESID 15 (T): CB 67.761 67.761 68.528 -0.767 RESID 15 (T): H 8.354 8.354 7.949 0.405 RESID 16 (I): N 121.241 121.241 120.497 0.744 RESID 16 (I): HA 3.504 3.504 3.835 -0.331 RESID 16 (I): C 179.576 179.576 178.124 1.452 RESID 16 (I): CA 66.854 66.854 64.857 1.997 RESID 16 (I): CB 38.208 38.208 37.458 0.750 RESID 16 (I): H 8.342 8.342 7.904 0.438 RESID 17 (R): N 120.540 120.540 120.387 0.153 RESID 17 (R): HA 3.982 3.982 4.072 -0.090 RESID 17 (R): C 178.482 178.482 178.377 0.105 RESID 17 (R): CA 59.527 59.527 59.088 0.439 RESID 17 (R): CB 30.302 30.302 30.127 0.176 RESID 17 (R): H 8.496 8.496 7.601 0.895 RESID 18 (R): N 118.955 118.955 118.318 0.637 RESID 18 (R): HA 3.990 3.990 4.086 -0.096 RESID 18 (R): C 178.794 178.794 178.835 -0.041 RESID 18 (R): CA 59.015 59.015 58.611 0.404 RESID 18 (R): CB 30.111 30.111 30.239 -0.128 RESID 18 (R): H 8.257 8.257 7.966 0.291 RESID 19 (L): N 118.486 118.486 117.411 1.075 RESID 19 (L): HA 4.053 4.053 4.214 -0.161 RESID 19 (L): C 179.419 179.419 178.071 1.348 RESID 19 (L): CA 57.102 57.102 55.412 1.690 RESID 19 (L): CB 42.296 42.296 42.368 -0.072 RESID 19 (L): H 8.179 8.179 7.911 0.268 RESID 20 (G): N 104.303 104.303 105.889 -1.586 RESID 20 (G): C 175.200 175.200 174.872 0.328 RESID 20 (G): CA 47.485 47.485 45.377 2.108 RESID 20 (G): H 7.520 7.520 7.917 -0.397 RESID 21 (E): N 118.725 118.725 120.714 -1.989 RESID 21 (E): HA 4.220 4.220 4.283 -0.063 RESID 21 (E): C 179.280 179.280 178.140 1.140 RESID 21 (E): CA 57.569 57.569 56.103 1.466 RESID 21 (E): CB 29.980 29.980 29.144 0.836 RESID 21 (E): H 8.674 8.674 8.269 0.405 RESID 22 (R): HA 4.005 4.005 3.898 0.107 RESID 22 (R): C 177.150 177.150 177.005 0.145 RESID 22 (R): CA 59.467 59.467 59.266 0.201 RESID 22 (R): CB 29.953 29.953 28.956 0.997 RESID 23 (N): N 114.707 114.707 115.642 -0.935 RESID 23 (N): HA 4.998 4.998 4.606 0.392 RESID 23 (N): C 174.888 174.888 175.085 -0.197 RESID 23 (N): CA 51.900 51.900 52.902 -1.002 RESID 23 (N): CB 38.504 38.504 38.908 -0.404 RESID 23 (N): H 8.662 8.662 8.426 0.236 RESID 24 (G): N 104.147 104.147 107.896 -3.749 RESID 24 (G): C 172.075 172.075 173.544 -1.469 RESID 24 (G): CA 44.700 44.700 44.554 0.146 RESID 24 (G): H 7.130 7.130 7.614 -0.484 RESID 25 (S): N 113.134 113.134 117.762 -4.628 RESID 25 (S): HA 5.329 5.329 4.885 0.444 RESID 25 (S): C 173.716 173.716 174.788 -1.072 RESID 25 (S): CA 57.259 57.259 57.136 0.123 RESID 25 (S): CB 66.600 66.600 65.198 1.402 RESID 25 (S): H 8.661 8.661 8.276 0.385 RESID 26 (S): N 121.159 121.159 120.499 0.660 RESID 26 (S): HA 4.962 4.962 4.725 0.237 RESID 26 (S): C 174.732 174.732 175.820 -1.088 RESID 26 (S): CA 56.600 56.600 57.732 -1.132 RESID 26 (S): CB 65.369 65.369 64.324 1.045 RESID 26 (S): H 8.841 8.841 8.796 0.045 RESID 27 (L): N 121.372 121.372 122.671 -1.299 RESID 27 (L): HA 4.105 4.105 4.183 -0.078 RESID 27 (L): C 177.935 177.935 178.234 -0.299 RESID 27 (L): CA 58.827 58.827 58.252 0.575 RESID 27 (L): CB 40.941 40.941 41.872 -0.931 RESID 27 (L): H 9.303 9.303 9.186 0.117 RESID 28 (A): N 119.606 119.606 120.064 -0.458 RESID 28 (A): HA 4.162 4.162 4.081 0.081 RESID 28 (A): C 180.279 180.279 179.317 0.962 RESID 28 (A): CA 55.725 55.725 54.917 0.808 RESID 28 (A): CB 18.247 18.247 18.142 0.105 RESID 28 (A): H 8.509 8.509 8.222 0.287 RESID 29 (K): N 120.138 120.138 120.090 0.048 RESID 29 (K): HA 4.129 4.129 4.161 -0.032 RESID 29 (K): C 178.950 178.950 178.888 0.062 RESID 29 (K): CA 58.585 58.585 58.466 0.119 RESID 29 (K): CB 32.483 32.483 32.207 0.276 RESID 29 (K): H 7.873 7.873 7.559 0.314 RESID 30 (I): N 119.535 119.535 119.415 0.120 RESID 30 (I): HA 3.505 3.505 3.750 -0.245 RESID 30 (I): C 177.466 177.466 177.419 0.047 RESID 30 (I): CA 65.361 65.361 64.967 0.394 RESID 30 (I): CB 38.622 38.622 38.267 0.355 RESID 30 (I): H 8.505 8.505 8.345 0.160 RESID 31 (Y): N 119.439 119.439 120.658 -1.219 RESID 31 (Y): HA 3.968 3.968 4.013 -0.045 RESID 31 (Y): C 175.513 175.513 177.449 -1.936 RESID 31 (Y): CA 60.900 60.900 61.953 -1.053 RESID 31 (Y): CB 37.939 37.939 38.192 -0.253 RESID 31 (Y): H 9.231 9.231 8.042 1.189 RESID 32 (T): N 113.378 113.378 113.701 -0.323 RESID 32 (T): HA 3.314 3.314 3.818 -0.504 RESID 32 (T): C 175.435 175.435 176.358 -0.923 RESID 32 (T): CA 66.900 66.900 66.871 0.029 RESID 32 (T): CB 68.631 68.631 68.292 0.339 RESID 32 (T): H 7.936 7.936 7.774 0.162 RESID 33 (E): N 117.565 117.565 119.241 -1.676 RESID 33 (E): HA 4.050 4.050 4.193 -0.143 RESID 33 (E): C 178.716 178.716 178.723 -0.007 RESID 33 (E): CA 57.200 57.200 57.975 -0.775 RESID 33 (E): CB 29.963 29.963 29.080 0.883 RESID 33 (E): H 7.359 7.359 7.620 -0.261 RESID 34 (A): N 124.323 124.323 123.230 1.093 RESID 34 (A): HA 3.629 3.629 3.856 -0.227 RESID 34 (A): C 177.232 177.232 178.121 -0.889 RESID 34 (A): CA 54.654 54.654 54.734 -0.080 RESID 34 (A): CB 18.291 18.291 18.505 -0.214 RESID 34 (A): H 8.940 8.940 7.656 1.284 RESID 35 (K): N 110.920 110.920 113.864 -2.944 RESID 35 (K): HA 2.779 2.779 2.855 -0.076 RESID 35 (K): C 176.060 176.060 176.870 -0.810 RESID 35 (K): CA 56.704 56.704 57.199 -0.495 RESID 35 (K): CB 30.798 30.798 31.284 -0.486 RESID 35 (K): H 7.277 7.277 7.297 -0.020 RESID 36 (K): N 116.850 116.850 118.411 -1.561 RESID 36 (K): HA 3.920 3.920 4.096 -0.176 RESID 36 (K): C 177.544 177.544 176.229 1.315 RESID 36 (K): CA 56.783 56.783 56.556 0.227 RESID 36 (K): CB 33.044 33.044 32.216 0.828 RESID 36 (K): H 6.808 6.808 7.198 -0.390 RESID 37 (V): N 120.331 120.331 116.366 3.965 RESID 37 (V): HA 4.144 4.144 4.381 -0.237 RESID 37 (V): C 177.134 177.134 174.764 2.370 RESID 37 (V): CA 60.228 60.228 58.042 2.186 RESID 37 (V): CB 31.061 31.061 31.197 -0.136 RESID 37 (V): H 7.413 7.413 7.098 0.315 RESID 38 (P): HA 4.306 4.306 4.489 -0.183 RESID 38 (P): C 176.763 176.763 176.913 -0.150 RESID 38 (P): CA 65.420 65.420 64.544 0.876 RESID 38 (P): CB 31.961 31.961 32.203 -0.241 RESID 39 (W): N 110.211 110.211 116.889 -6.678 RESID 39 (W): HA 4.724 4.724 4.600 0.124 RESID 39 (W): C 176.216 176.216 176.073 0.143 RESID 39 (W): CA 53.500 53.500 55.246 -1.746 RESID 39 (W): CB 28.927 28.927 28.484 0.443 RESID 39 (W): H 6.356 6.356 7.653 -1.297 RESID 40 (F): N 124.624 124.624 122.868 1.756 RESID 40 (F): HA 3.696 3.696 4.098 -0.402 RESID 40 (F): C 174.966 174.966 175.101 -0.135 RESID 40 (F): CA 60.208 60.208 58.463 1.745 RESID 40 (F): CB 39.778 39.778 39.268 0.510 RESID 40 (F): H 7.282 7.282 6.755 0.527 RESID 41 (D): N 127.204 127.204 128.350 -1.146 RESID 41 (D): HA 4.642 4.642 4.685 -0.043 RESID 41 (D): C 175.904 175.904 176.384 -0.480 RESID 41 (D): CA 53.329 53.329 53.698 -0.369 RESID 41 (D): CB 41.280 41.280 42.362 -1.082 RESID 41 (D): H 7.038 7.038 8.141 -1.103 RESID 42 (Q): N 125.531 125.531 123.743 1.788 RESID 42 (Q): HA 4.177 4.177 4.540 -0.363 RESID 42 (Q): C 178.169 178.169 176.681 1.488 RESID 42 (Q): CA 57.959 57.959 57.316 0.644 RESID 42 (Q): CB 27.522 27.522 28.390 -0.868 RESID 42 (Q): H 9.072 9.072 8.919 0.153 RESID 43 (Q): N 118.221 118.221 117.343 0.878 RESID 43 (Q): HA 4.327 4.327 4.498 -0.171 RESID 43 (Q): C 177.154 177.154 177.153 0.001 RESID 43 (Q): CA 58.141 58.141 56.952 1.189 RESID 43 (Q): CB 29.254 29.254 30.564 -1.310 RESID 43 (Q): H 8.356 8.356 7.970 0.386 RESID 44 (N): N 115.402 115.402 118.200 -2.798 RESID 44 (N): HA 4.731 4.731 4.358 0.373 RESID 44 (N): C 175.200 175.200 177.019 -1.819 RESID 44 (N): CA 52.600 52.600 54.465 -1.865 RESID 44 (N): CB 41.059 41.059 38.348 2.711 RESID 44 (N): H 8.163 8.163 8.333 -0.170 RESID 45 (G): N 109.680 109.680 108.200 1.480 RESID 45 (G): C 175.200 175.200 175.378 -0.178 RESID 45 (G): CA 48.200 48.200 46.181 2.019 RESID 45 (G): H 8.094 8.094 7.997 0.097 RESID 46 (R): N 121.367 121.367 120.868 0.499 RESID 46 (R): HA 3.889 3.889 4.397 -0.508 RESID 46 (R): C 178.091 178.091 177.850 0.241 RESID 46 (R): CA 60.870 60.870 59.650 1.220 RESID 46 (R): CB 29.283 29.283 30.195 -0.912 RESID 46 (R): H 8.893 8.893 7.679 1.214 RESID 47 (T): N 116.630 116.630 116.879 -0.249 RESID 47 (T): HA 3.668 3.668 4.053 -0.385 RESID 47 (T): C 176.060 176.060 176.831 -0.771 RESID 47 (T): CA 66.345 66.345 67.102 -0.757 RESID 47 (T): CB 67.794 67.794 68.282 -0.488 RESID 47 (T): H 7.397 7.397 7.699 -0.302 RESID 48 (Y): N 120.826 120.826 120.435 0.391 RESID 48 (Y): HA 4.413 4.413 4.318 0.095 RESID 48 (Y): C 180.279 180.279 178.042 2.237 RESID 48 (Y): CA 57.920 57.920 59.706 -1.786 RESID 48 (Y): CB 35.100 35.100 36.802 -1.702 RESID 48 (Y): H 7.529 7.529 7.663 -0.134 RESID 49 (L): N 120.670 120.670 121.628 -0.958 RESID 49 (L): HA 4.063 4.063 4.218 -0.155 RESID 49 (L): C 178.091 178.091 179.027 -0.936 RESID 49 (L): CA 58.259 58.259 57.379 0.880 RESID 49 (L): CB 42.259 42.259 41.997 0.262 RESID 49 (L): H 8.847 8.847 8.248 0.599 RESID 50 (K): N 119.596 119.596 119.801 -0.205 RESID 50 (K): HA 3.770 3.770 3.827 -0.057 RESID 50 (K): C 179.263 179.263 179.261 0.002 RESID 50 (K): CA 60.637 60.637 59.623 1.014 RESID 50 (K): CB 31.998 31.998 32.234 -0.236 RESID 50 (K): H 8.001 8.001 8.067 -0.066 RESID 51 (Y): N 118.606 118.606 118.344 0.262 RESID 51 (Y): HA 4.299 4.299 4.303 -0.004 RESID 51 (Y): C 179.107 179.107 177.834 1.273 RESID 51 (Y): CA 60.238 60.238 61.329 -1.091 RESID 51 (Y): CB 37.337 37.337 38.849 -1.512 RESID 51 (Y): H 8.274 8.274 8.148 0.126 RESID 52 (S): N 117.699 117.699 116.649 1.050 RESID 52 (S): HA 4.227 4.227 4.133 0.094 RESID 52 (S): C 175.669 175.669 176.971 -1.302 RESID 52 (S): CA 63.312 63.312 61.809 1.503 RESID 52 (S): CB 63.520 63.520 63.154 0.366 RESID 52 (S): H 8.303 8.303 7.993 0.310 RESID 53 (I): N 121.571 121.571 123.211 -1.640 RESID 53 (I): HA 3.281 3.281 3.508 -0.227 RESID 53 (I): C 176.685 176.685 177.466 -0.781 RESID 53 (I): CA 66.039 66.039 65.418 0.621 RESID 53 (I): CB 37.522 37.522 37.408 0.113 RESID 53 (I): H 8.543 8.543 8.408 0.135 RESID 54 (K): N 117.799 117.799 120.015 -2.216 RESID 54 (K): HA 3.877 3.877 3.878 -0.001 RESID 54 (K): C 179.107 179.107 178.806 0.301 RESID 54 (K): CA 59.852 59.852 59.659 0.193 RESID 54 (K): CB 32.014 32.014 32.268 -0.254 RESID 54 (K): H 7.572 7.572 7.543 0.029 RESID 55 (A): N 121.284 121.284 121.309 -0.025 RESID 55 (A): HA 4.115 4.115 4.191 -0.076 RESID 55 (A): C 180.201 180.201 180.053 0.148 RESID 55 (A): CA 54.997 54.997 54.846 0.152 RESID 55 (A): CB 17.920 17.920 18.332 -0.412 RESID 55 (A): H 7.669 7.669 8.105 -0.436 RESID 56 (L): N 119.236 119.236 118.828 0.408 RESID 56 (L): HA 4.420 4.420 4.080 0.340 RESID 56 (L): C 179.966 179.966 178.754 1.212 RESID 56 (L): CA 56.094 56.094 57.226 -1.132 RESID 56 (L): CB 42.361 42.361 41.950 0.411 RESID 56 (L): H 8.302 8.302 7.894 0.408 RESID 57 (V): N 122.357 122.357 119.284 3.073 RESID 57 (V): HA 4.367 4.367 3.958 0.409 RESID 57 (V): C 180.669 180.669 178.890 1.779 RESID 57 (V): CA 65.106 65.106 65.698 -0.592 RESID 57 (V): CB 32.006 32.006 31.639 0.367 RESID 57 (V): H 8.555 8.555 8.129 0.426 RESID 58 (Q): N 120.472 120.472 119.130 1.342 RESID 58 (Q): HA 4.125 4.125 4.091 0.034 RESID 58 (Q): C 177.154 177.154 176.923 0.231 RESID 58 (Q): CA 58.820 58.820 58.587 0.233 RESID 58 (Q): CB 28.200 28.200 28.755 -0.555 RESID 58 (Q): H 8.078 8.078 7.979 0.099 RESID 59 (N): N 114.176 114.176 116.446 -2.270 RESID 59 (N): HA 4.879 4.879 4.843 0.036 RESID 59 (N): C 175.122 175.122 174.383 0.739 RESID 59 (N): CA 51.580 51.580 54.254 -2.674 RESID 59 (N): CB 37.696 37.696 39.355 -1.659 RESID 59 (N): H 7.704 7.704 7.788 -0.084 RESID 60 (D): N 113.376 113.376 114.188 -0.812 RESID 60 (D): HA 4.463 4.463 4.402 0.061 RESID 60 (D): C 175.279 175.279 176.325 -1.046 RESID 60 (D): CA 56.072 56.072 55.910 0.162 RESID 60 (D): CB 39.909 39.909 38.961 0.948 RESID 60 (D): H 7.900 7.900 7.474 0.426 RESID 61 (T): N 117.382 117.382 111.490 5.892 RESID 61 (T): HA 4.097 4.097 4.258 -0.161 RESID 61 (T): C 174.966 174.966 174.166 0.800 RESID 61 (T): CA 67.141 67.141 65.581 1.560 RESID 61 (T): CB 68.143 68.143 69.709 -1.566 RESID 61 (T): H 8.776 8.776 8.257 0.519 RESID 62 (L): N 118.406 118.406 120.209 -1.803 RESID 62 (L): HA 5.163 5.163 5.123 0.040 RESID 62 (L): C 175.122 175.122 175.541 -0.419 RESID 62 (L): CA 51.841 51.841 53.536 -1.695 RESID 62 (L): CB 45.465 45.465 45.146 0.319 RESID 62 (L): H 7.653 7.653 7.507 0.146 RESID 63 (L): N 119.075 119.075 121.818 -2.743 RESID 63 (L): HA 4.650 4.650 4.798 -0.148 RESID 63 (L): C 175.904 175.904 175.945 -0.041 RESID 63 (L): CA 53.024 53.024 53.669 -0.645 RESID 63 (L): CB 44.041 44.041 43.382 0.659 RESID 63 (L): H 9.145 9.145 8.906 0.239 RESID 64 (Q): N 123.978 123.978 124.174 -0.196 RESID 64 (Q): HA 4.576 4.576 4.707 -0.131 RESID 64 (Q): C 175.435 175.435 175.575 -0.140 RESID 64 (Q): CA 55.026 55.026 54.977 0.049 RESID 64 (Q): CB 29.256 29.256 28.010 1.246 RESID 64 (Q): H 8.995 8.995 8.868 0.127 RESID 65 (V): N 126.750 126.750 127.489 -0.739 RESID 65 (V): HA 4.025 4.025 3.968 0.057 RESID 65 (V): C 175.747 175.747 174.480 1.267 RESID 65 (V): CA 61.920 61.920 62.737 -0.817 RESID 65 (V): CB 32.502 32.502 30.402 2.100 RESID 65 (V): H 8.520 8.520 8.403 0.117 RESID 66 (K): N 124.150 124.150 125.608 -1.458 RESID 66 (K): HA 4.212 4.212 4.986 -0.774 RESID 66 (K): C 176.607 176.607 177.622 -1.015 RESID 66 (K): CA 56.776 56.776 54.892 1.885 RESID 66 (K): CB 33.019 33.019 35.872 -2.853 RESID 66 (K): H 8.311 8.311 7.749 0.562 RESID 67 (G): N 109.952 109.952 114.304 -4.352 RESID 67 (G): C 173.716 173.716 175.084 -1.368 RESID 67 (G): CA 44.902 44.902 46.420 -1.518 RESID 67 (G): H 8.401 8.401 9.016 -0.615 RESID 68 (T): N 111.619 111.619 120.725 -9.106 RESID 68 (T): HA 4.399 4.399 4.210 0.189 RESID 68 (T): C 175.279 175.279 175.022 0.257 RESID 68 (T): CA 61.243 61.243 61.939 -0.696 RESID 68 (T): CB 69.860 69.860 67.326 2.534 RESID 68 (T): H 8.032 8.032 7.742 0.290 RESID 69 (G): N 111.951 111.951 111.281 0.670 RESID 69 (G): C 174.572 174.572 173.169 1.403 RESID 69 (G): CA 45.580 45.580 45.558 0.022 RESID 69 (G): H 8.581 8.581 7.854 0.727 RESID 70 (A): HA 4.302 4.302 4.375 -0.073 RESID 70 (A): C 177.774 177.774 175.165 2.609 RESID 70 (A): CA 53.061 53.061 51.323 1.738 RESID 70 (A): CB 18.921 18.921 21.529 -2.608 RESID 71 (N): N 115.782 115.782 121.097 -5.315 RESID 71 (N): HA 4.880 4.880 4.676 0.204 RESID 71 (N): C 174.966 174.966 175.503 -0.537 RESID 71 (N): CA 52.744 52.744 53.787 -1.043 RESID 71 (N): CB 39.217 39.217 39.142 0.075 RESID 71 (N): H 8.151 8.151 8.905 -0.754 RESID 72 (G): N 107.783 107.783 106.241 1.542 RESID 72 (G): C 172.700 172.700 172.634 0.066 RESID 72 (G): CA 44.902 44.902 44.578 0.324 RESID 72 (G): H 8.051 8.051 7.866 0.185 RESID 73 (S): N 114.063 114.063 116.959 -2.896 RESID 73 (S): HA 4.484 4.484 4.879 -0.395 RESID 73 (S): C 172.480 172.480 172.518 -0.038 RESID 73 (S): CA 56.717 56.717 57.037 -0.320 RESID 73 (S): CB 65.043 65.043 65.016 0.027 RESID 73 (S): H 7.761 7.761 7.935 -0.174 RESID 74 (F): N 119.449 119.449 118.136 1.313 RESID 74 (F): HA 5.482 5.482 5.450 0.032 RESID 74 (F): C 174.185 174.185 175.254 -1.069 RESID 74 (F): CA 57.461 57.461 56.742 0.719 RESID 74 (F): CB 43.011 43.011 43.227 -0.216 RESID 74 (F): H 8.489 8.489 7.852 0.637 RESID 75 (K): N 119.294 119.294 121.293 -1.999 RESID 75 (K): HA 4.959 4.959 4.858 0.101 RESID 75 (K): C 175.669 175.669 175.248 0.421 RESID 75 (K): CA 53.404 53.404 54.739 -1.335 RESID 75 (K): CB 37.239 37.239 36.937 0.302 RESID 75 (K): H 8.894 8.894 8.739 0.155 RESID 76 (L): N 121.201 121.201 121.287 -0.086 RESID 76 (L): HA 4.372 4.372 4.467 -0.095 RESID 76 (L): C 177.075 177.075 177.239 -0.164 RESID 76 (L): CA 55.778 55.778 54.940 0.838 RESID 76 (L): CB 41.641 41.641 42.248 -0.607 RESID 76 (L): H 9.023 9.023 8.466 0.557 RESID 77 (N): N 120.222 120.222 120.928 -0.706 RESID 77 (N): HA 4.673 4.673 4.767 -0.094 RESID 77 (N): C 175.669 175.669 176.445 -0.776 RESID 77 (N): CA 51.802 51.802 52.548 -0.746 RESID 77 (N): CB 37.863 37.863 40.481 -2.618 RESID 77 (N): H 8.333 8.333 8.445 -0.112 RESID 78 (R): N 125.225 125.225 121.434 3.791 RESID 78 (R): HA 4.213 4.213 4.106 0.107 RESID 78 (R): C 176.607 176.607 176.921 -0.314 RESID 78 (R): CA 57.376 57.376 58.411 -1.035 RESID 78 (R): CB 30.041 30.041 30.381 -0.340 RESID 78 (R): H 8.373 8.373 8.829 -0.456 RESID 79 (K): N 119.831 119.831 115.190 4.641 RESID 79 (K): HA 4.205 4.205 4.485 -0.280 RESID 79 (K): C 177.075 177.075 175.598 1.477 RESID 79 (K): CA 57.143 57.143 56.085 1.058 RESID 79 (K): CB 32.341 32.341 33.108 -0.767 RESID 79 (K): H 8.095 8.095 8.029 0.066 RESID 80 (K): N 119.767 119.767 120.584 -0.817 RESID 80 (K): HA 4.304 4.304 4.416 -0.112 RESID 80 (K): C 176.607 176.607 176.885 -0.278 RESID 80 (K): CA 56.085 56.085 56.698 -0.613 RESID 80 (K): CB 33.017 33.017 31.649 1.368 RESID 80 (K): H 7.671 7.671 8.358 -0.687 RESID 81 (L): N 121.868 121.868 120.962 0.906 RESID 81 (L): HA 4.357 4.357 4.001 0.356 RESID 81 (L): C 177.214 177.214 177.433 -0.219 RESID 81 (L): CA 55.371 55.371 57.530 -2.159 RESID 81 (L): CB 42.487 42.487 42.256 0.231 RESID 81 (L): H 7.996 7.996 8.122 -0.126 RESID 82 (E): N 120.499 120.499 116.653 3.846 RESID 82 (E): HA 4.342 4.342 4.121 0.221 RESID 82 (E): C 175.875 175.875 176.616 -0.741 RESID 82 (E): CA 56.331 56.331 56.476 -0.145 RESID 82 (E): CB 30.322 30.322 28.714 1.608 RESID 82 (E): H 8.262 8.262 8.442 -0.180 N HA C CA CB H RESID 4 (Q): -2.800 -0.312 0.108 -0.002 0.188 -0.232 RESID 5 (P): ----- -0.454 ----- 1.263 1.270 ----- RESID 6 (G): ----- ----- 0.772 1.099 ----- ----- RESID 7 (K): -5.497 0.251 1.067 -0.896 -0.591 -0.022 RESID 8 (Y): 0.902 -0.347 -0.611 1.983 0.315 -0.152 RESID 9 (S): 2.410 0.073 -0.670 0.527 -0.650 -0.105 RESID 10 (Q): 0.869 -0.055 -0.881 0.808 -0.562 -0.184 RESID 11 (L): -2.558 -0.089 1.226 0.277 -0.076 -0.325 RESID 12 (V): 3.593 -0.267 -1.052 1.463 -0.291 0.666 RESID 13 (V): -0.979 -0.207 -0.509 0.868 0.642 0.080 RESID 14 (E): -2.574 0.093 0.497 -0.896 -0.036 0.585 RESID 15 (T): -0.521 -0.150 -0.973 0.537 -0.767 0.405 RESID 16 (I): 0.744 -0.331 1.452 1.997 0.750 0.438 RESID 17 (R): 0.153 -0.090 0.105 0.439 0.176 0.895 RESID 18 (R): 0.637 -0.096 -0.041 0.404 -0.128 0.291 RESID 19 (L): 1.075 -0.161 1.348 1.690 -0.072 0.268 RESID 20 (G): -1.586 ----- 0.328 2.108 ----- -0.397 RESID 21 (E): -1.989 -0.063 1.140 1.466 0.836 0.405 RESID 22 (R): ----- 0.107 0.145 0.201 0.997 ----- RESID 23 (N): -0.935 0.392 -0.197 -1.002 -0.404 0.236 RESID 24 (G): -3.749 ----- -1.469 0.146 ----- -0.484 RESID 25 (S): -4.628 0.444 -1.072 0.123 1.402 0.385 RESID 26 (S): 0.660 0.237 -1.088 -1.132 1.045 0.045 RESID 27 (L): -1.299 -0.078 -0.299 0.575 -0.931 0.117 RESID 28 (A): -0.458 0.081 0.962 0.808 0.105 0.287 RESID 29 (K): 0.048 -0.032 0.062 0.119 0.276 0.314 RESID 30 (I): 0.120 -0.245 0.047 0.394 0.355 0.160 RESID 31 (Y): -1.219 -0.045 -1.936 -1.053 -0.253 1.189 RESID 32 (T): -0.323 -0.504 -0.923 0.029 0.339 0.162 RESID 33 (E): -1.676 -0.143 -0.007 -0.775 0.883 -0.261 RESID 34 (A): 1.093 -0.227 -0.889 -0.080 -0.214 1.284 RESID 35 (K): -2.944 -0.076 -0.810 -0.495 -0.486 -0.020 RESID 36 (K): -1.561 -0.176 1.315 0.227 0.828 -0.390 RESID 37 (V): 3.965 -0.237 2.370 2.186 -0.136 0.315 RESID 38 (P): ----- -0.183 -0.150 0.876 -0.241 ----- RESID 39 (W): -6.678 0.124 0.143 -1.746 0.443 -1.297 RESID 40 (F): 1.756 -0.402 -0.135 1.745 0.510 0.527 RESID 41 (D): -1.146 -0.043 -0.480 -0.369 -1.082 -1.103 RESID 42 (Q): 1.788 -0.363 1.488 0.644 -0.868 0.153 RESID 43 (Q): 0.878 -0.171 0.001 1.189 -1.310 0.386 RESID 44 (N): -2.798 0.373 -1.819 -1.865 2.711 -0.170 RESID 45 (G): 1.480 ----- -0.178 2.019 ----- 0.097 RESID 46 (R): 0.499 -0.508 0.241 1.220 -0.912 1.214 RESID 47 (T): -0.249 -0.385 -0.771 -0.757 -0.488 -0.302 RESID 48 (Y): 0.391 0.095 2.237 -1.786 -1.702 -0.134 RESID 49 (L): -0.958 -0.155 -0.936 0.880 0.262 0.599 RESID 50 (K): -0.205 -0.057 0.002 1.014 -0.236 -0.066 RESID 51 (Y): 0.262 -0.004 1.273 -1.091 -1.512 0.126 RESID 52 (S): 1.050 0.094 -1.302 1.503 0.366 0.310 RESID 53 (I): -1.640 -0.227 -0.781 0.621 0.113 0.135 RESID 54 (K): -2.216 -0.001 0.301 0.193 -0.254 0.029 RESID 55 (A): -0.025 -0.076 0.148 0.152 -0.412 -0.436 RESID 56 (L): 0.408 0.340 1.212 -1.132 0.411 0.408 RESID 57 (V): 3.073 0.409 1.779 -0.592 0.367 0.426 RESID 58 (Q): 1.342 0.034 0.231 0.233 -0.555 0.099 RESID 59 (N): -2.270 0.036 0.739 -2.674 -1.659 -0.084 RESID 60 (D): -0.812 0.061 -1.046 0.162 0.948 0.426 RESID 61 (T): 5.892 -0.161 0.800 1.560 -1.566 0.519 RESID 62 (L): -1.803 0.040 -0.419 -1.695 0.319 0.146 RESID 63 (L): -2.743 -0.148 -0.041 -0.645 0.659 0.239 RESID 64 (Q): -0.196 -0.131 -0.140 0.049 1.246 0.127 RESID 65 (V): -0.739 0.057 1.267 -0.817 2.100 0.117 RESID 66 (K): -1.458 -0.774 -1.015 1.885 -2.853 0.562 RESID 67 (G): -4.352 ----- -1.368 -1.518 ----- -0.615 RESID 68 (T): -9.106 0.189 0.257 -0.696 2.534 0.290 RESID 69 (G): 0.670 ----- 1.403 0.022 ----- 0.727 RESID 70 (A): ----- -0.073 2.609 1.738 -2.608 ----- RESID 71 (N): -5.315 0.204 -0.537 -1.043 0.075 -0.754 RESID 72 (G): 1.542 ----- 0.066 0.324 ----- 0.185 RESID 73 (S): -2.896 -0.395 -0.038 -0.320 0.027 -0.174 RESID 74 (F): 1.313 0.032 -1.069 0.719 -0.216 0.637 RESID 75 (K): -1.999 0.101 0.421 -1.335 0.302 0.155 RESID 76 (L): -0.086 -0.095 -0.164 0.838 -0.607 0.557 RESID 77 (N): -0.706 -0.094 -0.776 -0.746 -2.618 -0.112 RESID 78 (R): 3.791 0.107 -0.314 -1.035 -0.340 -0.456 RESID 79 (K): 4.641 -0.280 1.477 1.058 -0.767 0.066 RESID 80 (K): -0.817 -0.112 -0.278 -0.613 1.368 -0.687 RESID 81 (L): 0.906 0.356 -0.219 -2.159 0.231 -0.126 RESID 82 (E): 3.846 0.221 -0.741 -0.145 1.608 -0.180 DATA CS_STAT_INFO N RMS: 2.575 ppm Count: 74 Average Difference: 0.496 +/- 2.544 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 87 Average Difference: 0.029 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.967 ppm Count: 79 Average Difference: -0.040 +/- 0.973 ppm DATA CS_STAT_INFO CA RMS: 1.122 ppm Count: 80 Average Difference: -0.142 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 1.037 ppm Count: 73 Average Difference: 0.009 +/- 1.044 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 74 Average Difference: -0.115 +/- 0.464 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.270 4.270 4.192 0.078 RESID 3 (M): C 175.362 175.362 174.623 0.739 RESID 3 (M): CA 55.318 55.318 56.036 -0.718 RESID 3 (M): CB 32.724 32.724 31.149 1.575 RESID 4 (Q): N 122.983 122.983 122.081 0.902 RESID 4 (Q): HA 4.563 4.563 4.827 -0.264 RESID 4 (Q): C 173.835 173.835 173.879 -0.044 RESID 4 (Q): CA 53.521 53.521 53.276 0.245 RESID 4 (Q): CB 28.765 28.765 29.477 -0.712 RESID 4 (Q): H 8.267 8.267 8.178 0.089 RESID 5 (P): HA 3.968 3.968 4.458 -0.490 RESID 5 (P): CA 63.992 63.992 62.783 1.209 RESID 5 (P): CB 31.696 31.696 30.635 1.061 RESID 6 (G): C 175.512 175.512 174.664 0.848 RESID 6 (G): CA 46.036 46.036 44.328 1.708 RESID 7 (K): N 121.187 121.187 126.544 -5.357 RESID 7 (K): HA 4.152 4.152 4.143 0.009 RESID 7 (K): C 179.107 179.107 177.690 1.417 RESID 7 (K): CA 57.955 57.955 58.324 -0.369 RESID 7 (K): CB 31.641 31.641 32.157 -0.516 RESID 7 (K): H 7.788 7.788 8.174 -0.386 RESID 8 (Y): N 119.428 119.428 119.851 -0.423 RESID 8 (Y): HA 4.302 4.302 4.632 -0.330 RESID 8 (Y): C 177.544 177.544 177.671 -0.127 RESID 8 (Y): CA 63.600 63.600 61.551 2.049 RESID 8 (Y): CB 38.170 38.170 37.793 0.377 RESID 8 (Y): H 8.197 8.197 8.384 -0.187 RESID 9 (S): N 116.845 116.845 114.759 2.086 RESID 9 (S): HA 4.241 4.241 4.241 0.000 RESID 9 (S): C 175.982 175.982 176.856 -0.874 RESID 9 (S): CA 62.258 62.258 61.286 0.972 RESID 9 (S): CB 62.254 62.254 62.483 -0.229 RESID 9 (S): H 8.279 8.279 8.315 -0.036 RESID 10 (Q): N 120.862 120.862 121.899 -1.037 RESID 10 (Q): HA 4.086 4.086 4.049 0.037 RESID 10 (Q): C 177.779 177.779 178.431 -0.652 RESID 10 (Q): CA 58.742 58.742 58.515 0.227 RESID 10 (Q): CB 27.900 27.900 28.733 -0.833 RESID 10 (Q): H 7.765 7.765 7.778 -0.013 RESID 11 (L): N 119.752 119.752 121.644 -1.892 RESID 11 (L): HA 4.394 4.394 4.342 0.052 RESID 11 (L): C 180.357 180.357 178.859 1.498 RESID 11 (L): CA 57.715 57.715 57.621 0.094 RESID 11 (L): CB 41.938 41.938 41.886 0.052 RESID 11 (L): H 7.805 7.805 7.800 0.005 RESID 12 (V): N 122.619 122.619 118.739 3.880 RESID 12 (V): HA 3.331 3.331 3.503 -0.172 RESID 12 (V): C 176.841 176.841 177.937 -1.096 RESID 12 (V): CA 68.417 68.417 67.104 1.313 RESID 12 (V): CB 31.319 31.319 31.543 -0.224 RESID 12 (V): H 8.355 8.355 7.818 0.537 RESID 13 (V): N 118.472 118.472 119.538 -1.066 RESID 13 (V): HA 3.394 3.394 3.561 -0.167 RESID 13 (V): C 177.622 177.622 178.266 -0.644 RESID 13 (V): CA 67.767 67.767 66.718 1.049 RESID 13 (V): CB 31.904 31.904 31.461 0.443 RESID 13 (V): H 7.636 7.636 7.400 0.236 RESID 14 (E): N 117.137 117.137 119.423 -2.286 RESID 14 (E): HA 4.074 4.074 4.025 0.049 RESID 14 (E): C 179.576 179.576 179.192 0.384 RESID 14 (E): CA 58.829 58.829 59.617 -0.788 RESID 14 (E): CB 29.400 29.400 29.508 -0.108 RESID 14 (E): H 8.642 8.642 8.185 0.457 RESID 15 (T): N 116.678 116.678 117.592 -0.914 RESID 15 (T): HA 3.859 3.859 3.975 -0.116 RESID 15 (T): C 175.669 175.669 176.768 -1.099 RESID 15 (T): CA 67.743 67.743 67.107 0.636 RESID 15 (T): CB 67.761 67.761 68.782 -1.021 RESID 15 (T): H 8.354 8.354 8.073 0.281 RESID 16 (I): N 121.241 121.241 120.419 0.822 RESID 16 (I): HA 3.504 3.504 3.824 -0.320 RESID 16 (I): C 179.576 179.576 177.868 1.708 RESID 16 (I): CA 66.854 66.854 65.086 1.768 RESID 16 (I): CB 38.208 38.208 37.649 0.559 RESID 16 (I): H 8.342 8.342 8.053 0.289 RESID 17 (R): N 120.540 120.540 120.007 0.533 RESID 17 (R): HA 3.982 3.982 4.087 -0.104 RESID 17 (R): C 178.482 178.482 178.448 0.034 RESID 17 (R): CA 59.527 59.527 58.886 0.641 RESID 17 (R): CB 30.302 30.302 30.099 0.202 RESID 17 (R): H 8.496 8.496 7.595 0.901 RESID 18 (R): N 118.955 118.955 118.804 0.151 RESID 18 (R): HA 3.990 3.990 4.067 -0.077 RESID 18 (R): C 178.794 178.794 178.317 0.477 RESID 18 (R): CA 59.015 59.015 58.661 0.353 RESID 18 (R): CB 30.111 30.111 30.140 -0.029 RESID 18 (R): H 8.257 8.257 7.929 0.328 RESID 19 (L): N 118.486 118.486 116.898 1.588 RESID 19 (L): HA 4.053 4.053 4.256 -0.203 RESID 19 (L): C 179.419 179.419 178.209 1.210 RESID 19 (L): CA 57.102 57.102 55.697 1.405 RESID 19 (L): CB 42.296 42.296 42.619 -0.323 RESID 19 (L): H 8.179 8.179 7.551 0.628 RESID 20 (G): N 104.303 104.303 106.413 -2.110 RESID 20 (G): C 175.200 175.200 174.475 0.725 RESID 20 (G): CA 47.485 47.485 45.329 2.156 RESID 20 (G): H 7.520 7.520 8.126 -0.606 RESID 21 (E): N 118.725 118.725 119.222 -0.497 RESID 21 (E): HA 4.220 4.220 4.212 0.008 RESID 21 (E): C 179.280 179.280 176.806 2.474 RESID 21 (E): CA 57.569 57.569 56.196 1.373 RESID 21 (E): CB 29.980 29.980 30.570 -0.590 RESID 21 (E): H 8.674 8.674 8.307 0.367 RESID 22 (R): HA 4.005 4.005 4.171 -0.166 RESID 22 (R): C 177.150 177.150 176.385 0.765 RESID 22 (R): CA 59.467 59.467 56.687 2.780 RESID 22 (R): CB 29.953 29.953 29.788 0.165 RESID 23 (N): N 114.707 114.707 117.438 -2.731 RESID 23 (N): HA 4.998 4.998 4.422 0.576 RESID 23 (N): C 174.888 174.888 174.764 0.124 RESID 23 (N): CA 51.900 51.900 53.617 -1.716 RESID 23 (N): CB 38.504 38.504 37.549 0.955 RESID 23 (N): H 8.662 8.662 8.783 -0.121 RESID 24 (G): N 104.147 104.147 104.097 0.050 RESID 24 (G): C 172.075 172.075 173.207 -1.132 RESID 24 (G): CA 44.700 44.700 44.828 -0.128 RESID 24 (G): H 7.130 7.130 7.700 -0.570 RESID 25 (S): N 113.134 113.134 117.679 -4.545 RESID 25 (S): HA 5.329 5.329 4.696 0.633 RESID 25 (S): C 173.716 173.716 174.717 -1.001 RESID 25 (S): CA 57.259 57.259 57.693 -0.434 RESID 25 (S): CB 66.600 66.600 64.887 1.713 RESID 25 (S): H 8.661 8.661 8.388 0.273 RESID 26 (S): N 121.159 121.159 122.148 -0.989 RESID 26 (S): HA 4.962 4.962 4.356 0.606 RESID 26 (S): C 174.732 174.732 175.935 -1.203 RESID 26 (S): CA 56.600 56.600 58.430 -1.830 RESID 26 (S): CB 65.369 65.369 63.549 1.820 RESID 26 (S): H 8.841 8.841 8.952 -0.111 RESID 27 (L): N 121.372 121.372 125.263 -3.891 RESID 27 (L): HA 4.105 4.105 4.254 -0.149 RESID 27 (L): C 177.935 177.935 178.520 -0.585 RESID 27 (L): CA 58.827 58.827 58.765 0.062 RESID 27 (L): CB 40.941 40.941 41.983 -1.042 RESID 27 (L): H 9.303 9.303 9.129 0.174 RESID 28 (A): N 119.606 119.606 120.591 -0.985 RESID 28 (A): HA 4.162 4.162 4.152 0.010 RESID 28 (A): C 180.279 180.279 179.600 0.679 RESID 28 (A): CA 55.725 55.725 55.158 0.567 RESID 28 (A): CB 18.247 18.247 17.997 0.250 RESID 28 (A): H 8.509 8.509 8.274 0.235 RESID 29 (K): N 120.138 120.138 119.559 0.579 RESID 29 (K): HA 4.129 4.129 4.140 -0.011 RESID 29 (K): C 178.950 178.950 178.827 0.123 RESID 29 (K): CA 58.585 58.585 58.451 0.134 RESID 29 (K): CB 32.483 32.483 32.040 0.443 RESID 29 (K): H 7.873 7.873 8.034 -0.161 RESID 30 (I): N 119.535 119.535 119.888 -0.353 RESID 30 (I): HA 3.505 3.505 3.691 -0.186 RESID 30 (I): C 177.466 177.466 177.476 -0.010 RESID 30 (I): CA 65.361 65.361 65.385 -0.023 RESID 30 (I): CB 38.622 38.622 38.227 0.395 RESID 30 (I): H 8.505 8.505 8.371 0.134 RESID 31 (Y): N 119.439 119.439 120.677 -1.238 RESID 31 (Y): HA 3.968 3.968 4.008 -0.040 RESID 31 (Y): C 175.513 175.513 177.287 -1.774 RESID 31 (Y): CA 60.900 60.900 62.227 -1.327 RESID 31 (Y): CB 37.939 37.939 38.203 -0.264 RESID 31 (Y): H 9.231 9.231 8.115 1.116 RESID 32 (T): N 113.378 113.378 114.445 -1.067 RESID 32 (T): HA 3.314 3.314 3.947 -0.633 RESID 32 (T): C 175.435 175.435 175.804 -0.369 RESID 32 (T): CA 66.900 66.900 66.141 0.759 RESID 32 (T): CB 68.631 68.631 68.498 0.133 RESID 32 (T): H 7.936 7.936 7.736 0.200 RESID 33 (E): N 117.565 117.565 119.376 -1.811 RESID 33 (E): HA 4.050 4.050 4.232 -0.182 RESID 33 (E): C 178.716 178.716 177.566 1.150 RESID 33 (E): CA 57.200 57.200 57.511 -0.311 RESID 33 (E): CB 29.963 29.963 29.468 0.495 RESID 33 (E): H 7.359 7.359 7.770 -0.411 RESID 34 (A): N 124.323 124.323 122.067 2.256 RESID 34 (A): HA 3.629 3.629 3.834 -0.205 RESID 34 (A): C 177.232 177.232 178.203 -0.971 RESID 34 (A): CA 54.654 54.654 54.218 0.436 RESID 34 (A): CB 18.291 18.291 18.492 -0.201 RESID 34 (A): H 8.940 8.940 7.708 1.232 RESID 35 (K): N 110.920 110.920 113.963 -3.043 RESID 35 (K): HA 2.779 2.779 3.300 -0.521 RESID 35 (K): C 176.060 176.060 176.967 -0.907 RESID 35 (K): CA 56.704 56.704 57.059 -0.355 RESID 35 (K): CB 30.798 30.798 31.677 -0.879 RESID 35 (K): H 7.277 7.277 7.267 0.010 RESID 36 (K): N 116.850 116.850 119.331 -2.481 RESID 36 (K): HA 3.920 3.920 4.142 -0.222 RESID 36 (K): C 177.544 177.544 175.909 1.635 RESID 36 (K): CA 56.783 56.783 56.239 0.544 RESID 36 (K): CB 33.044 33.044 31.935 1.109 RESID 36 (K): H 6.808 6.808 7.183 -0.375 RESID 37 (V): N 120.331 120.331 118.272 2.059 RESID 37 (V): HA 4.144 4.144 4.404 -0.260 RESID 37 (V): C 177.134 177.134 175.248 1.886 RESID 37 (V): CA 60.228 60.228 58.035 2.193 RESID 37 (V): CB 31.061 31.061 31.889 -0.828 RESID 37 (V): H 7.413 7.413 7.120 0.293 RESID 38 (P): HA 4.306 4.306 4.318 -0.012 RESID 38 (P): C 176.763 176.763 176.681 0.082 RESID 38 (P): CA 65.420 65.420 64.770 0.650 RESID 38 (P): CB 31.961 31.961 31.993 -0.032 RESID 39 (W): N 110.211 110.211 116.206 -5.995 RESID 39 (W): HA 4.724 4.724 4.707 0.017 RESID 39 (W): C 176.216 176.216 175.978 0.238 RESID 39 (W): CA 53.500 53.500 54.953 -1.453 RESID 39 (W): CB 28.927 28.927 28.825 0.102 RESID 39 (W): H 6.356 6.356 7.345 -0.989 RESID 40 (F): N 124.624 124.624 123.658 0.966 RESID 40 (F): HA 3.696 3.696 4.070 -0.374 RESID 40 (F): C 174.966 174.966 174.939 0.027 RESID 40 (F): CA 60.208 60.208 58.839 1.369 RESID 40 (F): CB 39.778 39.778 39.421 0.357 RESID 40 (F): H 7.282 7.282 7.050 0.232 RESID 41 (D): N 127.204 127.204 126.199 1.005 RESID 41 (D): HA 4.642 4.642 4.790 -0.148 RESID 41 (D): C 175.904 175.904 176.423 -0.519 RESID 41 (D): CA 53.329 53.329 52.956 0.373 RESID 41 (D): CB 41.280 41.280 43.577 -2.297 RESID 41 (D): H 7.038 7.038 7.861 -0.823 RESID 42 (Q): N 125.531 125.531 123.308 2.223 RESID 42 (Q): HA 4.177 4.177 4.357 -0.180 RESID 42 (Q): C 178.169 178.169 177.903 0.266 RESID 42 (Q): CA 57.959 57.959 58.765 -0.806 RESID 42 (Q): CB 27.522 27.522 29.055 -1.533 RESID 42 (Q): H 9.072 9.072 8.805 0.267 RESID 43 (Q): N 118.221 118.221 120.198 -1.977 RESID 43 (Q): HA 4.327 4.327 4.146 0.181 RESID 43 (Q): C 177.154 177.154 178.205 -1.051 RESID 43 (Q): CA 58.141 58.141 58.288 -0.147 RESID 43 (Q): CB 29.254 29.254 29.055 0.199 RESID 43 (Q): H 8.356 8.356 8.049 0.307 RESID 44 (N): N 115.402 115.402 117.671 -2.269 RESID 44 (N): HA 4.731 4.731 4.264 0.467 RESID 44 (N): C 175.200 175.200 176.992 -1.792 RESID 44 (N): CA 52.600 52.600 55.406 -2.805 RESID 44 (N): CB 41.059 41.059 38.239 2.820 RESID 44 (N): H 8.163 8.163 8.436 -0.273 RESID 45 (G): N 109.680 109.680 108.407 1.273 RESID 45 (G): C 175.200 175.200 175.713 -0.513 RESID 45 (G): CA 48.200 48.200 46.383 1.817 RESID 45 (G): H 8.094 8.094 7.672 0.422 RESID 46 (R): N 121.367 121.367 120.767 0.600 RESID 46 (R): HA 3.889 3.889 4.348 -0.459 RESID 46 (R): C 178.091 178.091 178.202 -0.111 RESID 46 (R): CA 60.870 60.870 59.297 1.573 RESID 46 (R): CB 29.283 29.283 29.402 -0.119 RESID 46 (R): H 8.893 8.893 8.221 0.672 RESID 47 (T): N 116.630 116.630 115.992 0.638 RESID 47 (T): HA 3.668 3.668 4.100 -0.432 RESID 47 (T): C 176.060 176.060 176.977 -0.917 RESID 47 (T): CA 66.345 66.345 67.265 -0.920 RESID 47 (T): CB 67.794 67.794 68.153 -0.359 RESID 47 (T): H 7.397 7.397 7.373 0.024 RESID 48 (Y): N 120.826 120.826 120.565 0.261 RESID 48 (Y): HA 4.413 4.413 4.255 0.158 RESID 48 (Y): C 180.279 180.279 178.213 2.066 RESID 48 (Y): CA 57.920 57.920 59.466 -1.546 RESID 48 (Y): CB 35.100 35.100 36.775 -1.675 RESID 48 (Y): H 7.529 7.529 7.703 -0.174 RESID 49 (L): N 120.670 120.670 121.126 -0.456 RESID 49 (L): HA 4.063 4.063 4.143 -0.080 RESID 49 (L): C 178.091 178.091 179.167 -1.076 RESID 49 (L): CA 58.259 58.259 57.765 0.494 RESID 49 (L): CB 42.259 42.259 41.949 0.310 RESID 49 (L): H 8.847 8.847 8.478 0.369 RESID 50 (K): N 119.596 119.596 119.209 0.387 RESID 50 (K): HA 3.770 3.770 3.875 -0.105 RESID 50 (K): C 179.263 179.263 179.449 -0.186 RESID 50 (K): CA 60.637 60.637 59.379 1.258 RESID 50 (K): CB 31.998 31.998 32.213 -0.215 RESID 50 (K): H 8.001 8.001 7.672 0.329 RESID 51 (Y): N 118.606 118.606 119.436 -0.830 RESID 51 (Y): HA 4.299 4.299 4.314 -0.015 RESID 51 (Y): C 179.107 179.107 177.826 1.281 RESID 51 (Y): CA 60.238 60.238 61.580 -1.342 RESID 51 (Y): CB 37.337 37.337 39.121 -1.784 RESID 51 (Y): H 8.274 8.274 8.290 -0.016 RESID 52 (S): N 117.699 117.699 116.582 1.117 RESID 52 (S): HA 4.227 4.227 4.134 0.093 RESID 52 (S): C 175.669 175.669 176.971 -1.302 RESID 52 (S): CA 63.312 63.312 62.324 0.988 RESID 52 (S): CB 63.520 63.520 63.017 0.503 RESID 52 (S): H 8.303 8.303 8.160 0.143 RESID 53 (I): N 121.571 121.571 122.890 -1.319 RESID 53 (I): HA 3.281 3.281 3.561 -0.280 RESID 53 (I): C 176.685 176.685 177.464 -0.779 RESID 53 (I): CA 66.039 66.039 65.334 0.705 RESID 53 (I): CB 37.522 37.522 37.242 0.280 RESID 53 (I): H 8.543 8.543 8.402 0.141 RESID 54 (K): N 117.799 117.799 120.018 -2.219 RESID 54 (K): HA 3.877 3.877 3.909 -0.032 RESID 54 (K): C 179.107 179.107 178.778 0.329 RESID 54 (K): CA 59.852 59.852 59.143 0.709 RESID 54 (K): CB 32.014 32.014 31.893 0.121 RESID 54 (K): H 7.572 7.572 7.417 0.155 RESID 55 (A): N 121.284 121.284 121.334 -0.050 RESID 55 (A): HA 4.115 4.115 4.152 -0.037 RESID 55 (A): C 180.201 180.201 180.212 -0.011 RESID 55 (A): CA 54.997 54.997 54.938 0.059 RESID 55 (A): CB 17.920 17.920 18.247 -0.327 RESID 55 (A): H 7.669 7.669 7.795 -0.126 RESID 56 (L): N 119.236 119.236 118.801 0.435 RESID 56 (L): HA 4.420 4.420 4.333 0.087 RESID 56 (L): C 179.966 179.966 179.261 0.705 RESID 56 (L): CA 56.094 56.094 57.167 -1.073 RESID 56 (L): CB 42.361 42.361 42.009 0.352 RESID 56 (L): H 8.302 8.302 7.955 0.347 RESID 57 (V): N 122.357 122.357 119.217 3.140 RESID 57 (V): HA 4.367 4.367 3.967 0.400 RESID 57 (V): C 180.669 180.669 178.859 1.810 RESID 57 (V): CA 65.106 65.106 65.805 -0.699 RESID 57 (V): CB 32.006 32.006 31.693 0.313 RESID 57 (V): H 8.555 8.555 8.221 0.334 RESID 58 (Q): N 120.472 120.472 120.187 0.285 RESID 58 (Q): HA 4.125 4.125 4.131 -0.006 RESID 58 (Q): C 177.154 177.154 177.103 0.051 RESID 58 (Q): CA 58.820 58.820 58.574 0.246 RESID 58 (Q): CB 28.200 28.200 28.948 -0.748 RESID 58 (Q): H 8.078 8.078 7.940 0.138 RESID 59 (N): N 114.176 114.176 115.015 -0.839 RESID 59 (N): HA 4.879 4.879 4.820 0.059 RESID 59 (N): C 175.122 175.122 174.247 0.875 RESID 59 (N): CA 51.580 51.580 52.709 -1.129 RESID 59 (N): CB 37.696 37.696 38.231 -0.535 RESID 59 (N): H 7.704 7.704 7.834 -0.130 RESID 60 (D): N 113.376 113.376 113.843 -0.467 RESID 60 (D): HA 4.463 4.463 4.224 0.239 RESID 60 (D): C 175.279 175.279 176.287 -1.008 RESID 60 (D): CA 56.072 56.072 56.140 -0.068 RESID 60 (D): CB 39.909 39.909 38.829 1.080 RESID 60 (D): H 7.900 7.900 7.578 0.322 RESID 61 (T): N 117.382 117.382 113.432 3.950 RESID 61 (T): HA 4.097 4.097 4.112 -0.015 RESID 61 (T): C 174.966 174.966 174.307 0.659 RESID 61 (T): CA 67.141 67.141 66.325 0.816 RESID 61 (T): CB 68.143 68.143 69.547 -1.404 RESID 61 (T): H 8.776 8.776 8.375 0.401 RESID 62 (L): N 118.406 118.406 119.661 -1.255 RESID 62 (L): HA 5.163 5.163 5.210 -0.047 RESID 62 (L): C 175.122 175.122 175.803 -0.681 RESID 62 (L): CA 51.841 51.841 53.429 -1.588 RESID 62 (L): CB 45.465 45.465 44.982 0.483 RESID 62 (L): H 7.653 7.653 7.585 0.068 RESID 63 (L): N 119.075 119.075 121.530 -2.455 RESID 63 (L): HA 4.650 4.650 4.785 -0.135 RESID 63 (L): C 175.904 175.904 175.697 0.207 RESID 63 (L): CA 53.024 53.024 53.757 -0.733 RESID 63 (L): CB 44.041 44.041 44.327 -0.285 RESID 63 (L): H 9.145 9.145 8.694 0.451 RESID 64 (Q): N 123.978 123.978 124.921 -0.943 RESID 64 (Q): HA 4.576 4.576 4.766 -0.190 RESID 64 (Q): C 175.435 175.435 175.311 0.124 RESID 64 (Q): CA 55.026 55.026 55.506 -0.480 RESID 64 (Q): CB 29.256 29.256 29.364 -0.108 RESID 64 (Q): H 8.995 8.995 8.792 0.203 RESID 65 (V): N 126.750 126.750 129.547 -2.797 RESID 65 (V): HA 4.025 4.025 4.188 -0.163 RESID 65 (V): C 175.747 175.747 174.751 0.996 RESID 65 (V): CA 61.920 61.920 61.400 0.520 RESID 65 (V): CB 32.502 32.502 30.807 1.695 RESID 65 (V): H 8.520 8.520 8.761 -0.241 RESID 66 (K): N 124.150 124.150 125.767 -1.617 RESID 66 (K): HA 4.212 4.212 4.483 -0.271 RESID 66 (K): C 176.607 176.607 176.405 0.202 RESID 66 (K): CA 56.776 56.776 56.026 0.750 RESID 66 (K): CB 33.019 33.019 31.921 1.098 RESID 66 (K): H 8.311 8.311 8.190 0.121 RESID 67 (G): N 109.952 109.952 108.950 1.002 RESID 67 (G): C 173.716 173.716 174.079 -0.363 RESID 67 (G): CA 44.902 44.902 45.675 -0.773 RESID 67 (G): H 8.401 8.401 8.012 0.389 RESID 68 (T): N 111.619 111.619 114.190 -2.571 RESID 68 (T): HA 4.399 4.399 4.464 -0.065 RESID 68 (T): C 175.279 175.279 174.414 0.865 RESID 68 (T): CA 61.243 61.243 60.970 0.273 RESID 68 (T): CB 69.860 69.860 69.303 0.557 RESID 68 (T): H 8.032 8.032 8.238 -0.206 RESID 69 (G): N 111.951 111.951 109.142 2.809 RESID 69 (G): C 174.572 174.572 173.643 0.929 RESID 69 (G): CA 45.580 45.580 44.844 0.736 RESID 69 (G): H 8.581 8.581 7.851 0.730 RESID 70 (A): HA 4.302 4.302 4.604 -0.302 RESID 70 (A): C 177.774 177.774 176.346 1.428 RESID 70 (A): CA 53.061 53.061 51.965 1.096 RESID 70 (A): CB 18.921 18.921 18.978 -0.057 RESID 71 (N): N 115.782 115.782 116.611 -0.829 RESID 71 (N): HA 4.880 4.880 4.732 0.148 RESID 71 (N): C 174.966 174.966 174.585 0.381 RESID 71 (N): CA 52.744 52.744 51.996 0.748 RESID 71 (N): CB 39.217 39.217 39.485 -0.268 RESID 71 (N): H 8.151 8.151 7.728 0.423 RESID 72 (G): N 107.783 107.783 108.668 -0.885 RESID 72 (G): C 172.700 172.700 173.532 -0.832 RESID 72 (G): CA 44.902 44.902 44.304 0.598 RESID 72 (G): H 8.051 8.051 8.362 -0.311 RESID 73 (S): N 114.063 114.063 122.034 -7.971 RESID 73 (S): HA 4.484 4.484 4.263 0.221 RESID 73 (S): C 172.480 172.480 172.734 -0.254 RESID 73 (S): CA 56.717 56.717 57.586 -0.869 RESID 73 (S): CB 65.043 65.043 64.967 0.076 RESID 73 (S): H 7.761 7.761 8.032 -0.271 RESID 74 (F): N 119.449 119.449 118.763 0.686 RESID 74 (F): HA 5.482 5.482 5.417 0.065 RESID 74 (F): C 174.185 174.185 174.753 -0.568 RESID 74 (F): CA 57.461 57.461 56.475 0.986 RESID 74 (F): CB 43.011 43.011 42.760 0.251 RESID 74 (F): H 8.489 8.489 8.428 0.061 RESID 75 (K): N 119.294 119.294 120.883 -1.589 RESID 75 (K): HA 4.959 4.959 4.847 0.112 RESID 75 (K): C 175.669 175.669 174.492 1.177 RESID 75 (K): CA 53.404 53.404 53.995 -0.591 RESID 75 (K): CB 37.239 37.239 36.067 1.172 RESID 75 (K): H 8.894 8.894 8.808 0.086 RESID 76 (L): N 121.201 121.201 120.543 0.658 RESID 76 (L): HA 4.372 4.372 4.427 -0.055 RESID 76 (L): C 177.075 177.075 177.488 -0.413 RESID 76 (L): CA 55.778 55.778 55.111 0.667 RESID 76 (L): CB 41.641 41.641 41.977 -0.336 RESID 76 (L): H 9.023 9.023 8.578 0.445 RESID 77 (N): N 120.222 120.222 122.622 -2.400 RESID 77 (N): HA 4.673 4.673 4.579 0.094 RESID 77 (N): C 175.669 175.669 176.836 -1.167 RESID 77 (N): CA 51.802 51.802 55.208 -3.406 RESID 77 (N): CB 37.863 37.863 39.318 -1.455 RESID 77 (N): H 8.333 8.333 8.520 -0.187 RESID 78 (R): N 125.225 125.225 118.499 6.726 RESID 78 (R): HA 4.213 4.213 3.948 0.265 RESID 78 (R): C 176.607 176.607 176.890 -0.283 RESID 78 (R): CA 57.376 57.376 58.520 -1.144 RESID 78 (R): CB 30.041 30.041 28.398 1.643 RESID 78 (R): H 8.373 8.373 8.777 -0.404 RESID 79 (K): N 119.831 119.831 121.398 -1.567 RESID 79 (K): HA 4.205 4.205 4.295 -0.090 RESID 79 (K): C 177.075 177.075 177.662 -0.587 RESID 79 (K): CA 57.143 57.143 56.729 0.414 RESID 79 (K): CB 32.341 32.341 31.821 0.520 RESID 79 (K): H 8.095 8.095 8.067 0.028 RESID 80 (K): N 119.767 119.767 121.976 -2.209 RESID 80 (K): HA 4.304 4.304 4.052 0.252 RESID 80 (K): C 176.607 176.607 177.359 -0.752 RESID 80 (K): CA 56.085 56.085 58.567 -2.482 RESID 80 (K): CB 33.017 33.017 31.327 1.690 RESID 80 (K): H 7.671 7.671 8.097 -0.426 RESID 81 (L): N 121.868 121.868 117.665 4.203 RESID 81 (L): HA 4.357 4.357 4.069 0.288 RESID 81 (L): C 177.214 177.214 178.261 -1.047 RESID 81 (L): CA 55.371 55.371 56.774 -1.403 RESID 81 (L): CB 42.487 42.487 42.149 0.338 RESID 81 (L): H 7.996 7.996 7.757 0.239 RESID 82 (E): N 120.499 120.499 119.892 0.607 RESID 82 (E): HA 4.342 4.342 4.248 0.094 RESID 82 (E): C 175.875 175.875 175.829 0.046 RESID 82 (E): CA 56.331 56.331 56.490 -0.159 RESID 82 (E): CB 30.322 30.322 29.259 1.063 RESID 82 (E): H 8.262 8.262 7.743 0.519 N HA C CA CB H RESID 4 (Q): 0.902 -0.264 -0.044 0.245 -0.712 0.089 RESID 5 (P): ----- -0.490 ----- 1.209 1.061 ----- RESID 6 (G): ----- ----- 0.848 1.708 ----- ----- RESID 7 (K): -5.357 0.009 1.417 -0.369 -0.516 -0.386 RESID 8 (Y): -0.423 -0.330 -0.127 2.049 0.377 -0.187 RESID 9 (S): 2.086 0.000 -0.874 0.972 -0.229 -0.036 RESID 10 (Q): -1.037 0.037 -0.652 0.227 -0.833 -0.013 RESID 11 (L): -1.892 0.052 1.498 0.094 0.052 0.005 RESID 12 (V): 3.880 -0.172 -1.096 1.313 -0.224 0.537 RESID 13 (V): -1.066 -0.167 -0.644 1.049 0.443 0.236 RESID 14 (E): -2.286 0.049 0.384 -0.788 -0.108 0.457 RESID 15 (T): -0.914 -0.116 -1.099 0.636 -1.021 0.281 RESID 16 (I): 0.822 -0.320 1.708 1.768 0.559 0.289 RESID 17 (R): 0.533 -0.104 0.034 0.641 0.202 0.901 RESID 18 (R): 0.151 -0.077 0.477 0.353 -0.029 0.328 RESID 19 (L): 1.588 -0.203 1.210 1.405 -0.323 0.628 RESID 20 (G): -2.110 ----- 0.725 2.156 ----- -0.606 RESID 21 (E): -0.497 0.008 2.474 1.373 -0.590 0.367 RESID 22 (R): ----- -0.166 0.765 2.780 0.165 ----- RESID 23 (N): -2.731 0.576 0.124 -1.716 0.955 -0.121 RESID 24 (G): 0.050 ----- -1.132 -0.128 ----- -0.570 RESID 25 (S): -4.545 0.633 -1.001 -0.434 1.713 0.273 RESID 26 (S): -0.989 0.606 -1.203 -1.830 1.820 -0.111 RESID 27 (L): -3.891 -0.149 -0.585 0.062 -1.042 0.174 RESID 28 (A): -0.985 0.010 0.679 0.567 0.250 0.235 RESID 29 (K): 0.579 -0.011 0.123 0.134 0.443 -0.161 RESID 30 (I): -0.353 -0.186 -0.010 -0.023 0.395 0.134 RESID 31 (Y): -1.238 -0.040 -1.774 -1.327 -0.264 1.116 RESID 32 (T): -1.067 -0.633 -0.369 0.759 0.133 0.200 RESID 33 (E): -1.811 -0.182 1.150 -0.311 0.495 -0.411 RESID 34 (A): 2.256 -0.205 -0.971 0.436 -0.201 1.232 RESID 35 (K): -3.043 -0.521 -0.907 -0.355 -0.879 0.010 RESID 36 (K): -2.481 -0.222 1.635 0.544 1.109 -0.375 RESID 37 (V): 2.059 -0.260 1.886 2.193 -0.828 0.293 RESID 38 (P): ----- -0.012 0.082 0.650 -0.032 ----- RESID 39 (W): -5.995 0.017 0.238 -1.453 0.102 -0.989 RESID 40 (F): 0.966 -0.374 0.027 1.369 0.357 0.232 RESID 41 (D): 1.005 -0.148 -0.519 0.373 -2.297 -0.823 RESID 42 (Q): 2.223 -0.180 0.266 -0.806 -1.533 0.267 RESID 43 (Q): -1.977 0.181 -1.051 -0.147 0.199 0.307 RESID 44 (N): -2.269 0.467 -1.792 -2.805 2.820 -0.273 RESID 45 (G): 1.273 ----- -0.513 1.817 ----- 0.422 RESID 46 (R): 0.600 -0.459 -0.111 1.573 -0.119 0.672 RESID 47 (T): 0.638 -0.432 -0.917 -0.920 -0.359 0.024 RESID 48 (Y): 0.261 0.158 2.066 -1.546 -1.675 -0.174 RESID 49 (L): -0.456 -0.080 -1.076 0.494 0.310 0.369 RESID 50 (K): 0.387 -0.105 -0.186 1.258 -0.215 0.329 RESID 51 (Y): -0.830 -0.015 1.281 -1.342 -1.784 -0.016 RESID 52 (S): 1.117 0.093 -1.302 0.988 0.503 0.143 RESID 53 (I): -1.319 -0.280 -0.779 0.705 0.280 0.141 RESID 54 (K): -2.219 -0.032 0.329 0.709 0.121 0.155 RESID 55 (A): -0.050 -0.037 -0.011 0.059 -0.327 -0.126 RESID 56 (L): 0.435 0.087 0.705 -1.073 0.352 0.347 RESID 57 (V): 3.140 0.400 1.810 -0.699 0.313 0.334 RESID 58 (Q): 0.285 -0.006 0.051 0.246 -0.748 0.138 RESID 59 (N): -0.839 0.059 0.875 -1.129 -0.535 -0.130 RESID 60 (D): -0.467 0.239 -1.008 -0.068 1.080 0.322 RESID 61 (T): 3.950 -0.015 0.659 0.816 -1.404 0.401 RESID 62 (L): -1.255 -0.047 -0.681 -1.588 0.483 0.068 RESID 63 (L): -2.455 -0.135 0.207 -0.733 -0.285 0.451 RESID 64 (Q): -0.943 -0.190 0.124 -0.480 -0.108 0.203 RESID 65 (V): -2.797 -0.163 0.996 0.520 1.695 -0.241 RESID 66 (K): -1.617 -0.271 0.202 0.750 1.098 0.121 RESID 67 (G): 1.002 ----- -0.363 -0.773 ----- 0.389 RESID 68 (T): -2.571 -0.065 0.865 0.273 0.557 -0.206 RESID 69 (G): 2.809 ----- 0.929 0.736 ----- 0.730 RESID 70 (A): ----- -0.302 1.428 1.096 -0.057 ----- RESID 71 (N): -0.829 0.148 0.381 0.748 -0.268 0.423 RESID 72 (G): -0.885 ----- -0.832 0.598 ----- -0.311 RESID 73 (S): -7.971 0.221 -0.254 -0.869 0.076 -0.271 RESID 74 (F): 0.686 0.065 -0.568 0.986 0.251 0.061 RESID 75 (K): -1.589 0.112 1.177 -0.591 1.172 0.086 RESID 76 (L): 0.658 -0.055 -0.413 0.667 -0.336 0.445 RESID 77 (N): -2.400 0.094 -1.167 -3.406 -1.455 -0.187 RESID 78 (R): 6.726 0.265 -0.283 -1.144 1.643 -0.404 RESID 79 (K): -1.567 -0.090 -0.587 0.414 0.520 0.028 RESID 80 (K): -2.209 0.252 -0.752 -2.482 1.690 -0.426 RESID 81 (L): 4.203 0.288 -1.047 -1.403 0.338 0.239 RESID 82 (E): 0.607 0.094 0.046 -0.159 1.063 0.519 DATA CS_STAT_INFO N RMS: 2.367 ppm Count: 74 Average Difference: 0.491 +/- 2.332 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 87 Average Difference: 0.029 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.952 ppm Count: 79 Average Difference: -0.050 +/- 0.957 ppm DATA CS_STAT_INFO CA RMS: 1.180 ppm Count: 80 Average Difference: -0.111 +/- 1.182 ppm DATA CS_STAT_INFO CB RMS: 0.917 ppm Count: 73 Average Difference: -0.102 +/- 0.917 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 74 Average Difference: -0.116 +/- 0.393 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.270 4.270 4.511 -0.241 RESID 3 (M): C 175.362 175.362 174.615 0.747 RESID 3 (M): CA 55.318 55.318 55.499 -0.181 RESID 3 (M): CB 32.724 32.724 32.998 -0.274 RESID 4 (Q): N 122.983 122.983 121.657 1.326 RESID 4 (Q): HA 4.563 4.563 4.007 0.556 RESID 4 (Q): C 173.835 173.835 174.757 -0.922 RESID 4 (Q): CA 53.521 53.521 56.056 -2.535 RESID 4 (Q): CB 28.765 28.765 27.292 1.473 RESID 4 (Q): H 8.267 8.267 8.479 -0.212 RESID 5 (P): HA 3.968 3.968 4.499 -0.531 RESID 5 (P): CA 63.992 63.992 62.597 1.395 RESID 5 (P): CB 31.696 31.696 30.508 1.188 RESID 6 (G): C 175.512 175.512 174.368 1.144 RESID 6 (G): CA 46.036 46.036 44.528 1.508 RESID 7 (K): N 121.187 121.187 124.346 -3.159 RESID 7 (K): HA 4.152 4.152 4.360 -0.208 RESID 7 (K): C 179.107 179.107 176.214 2.893 RESID 7 (K): CA 57.955 57.955 55.717 2.238 RESID 7 (K): CB 31.641 31.641 30.299 1.342 RESID 7 (K): H 7.788 7.788 8.510 -0.722 RESID 8 (Y): N 119.428 119.428 121.584 -2.156 RESID 8 (Y): HA 4.302 4.302 4.532 -0.230 RESID 8 (Y): C 177.544 177.544 177.696 -0.152 RESID 8 (Y): CA 63.600 63.600 61.969 1.631 RESID 8 (Y): CB 38.170 38.170 38.029 0.141 RESID 8 (Y): H 8.197 8.197 8.486 -0.289 RESID 9 (S): N 116.845 116.845 114.315 2.530 RESID 9 (S): HA 4.241 4.241 4.168 0.073 RESID 9 (S): C 175.982 175.982 176.605 -0.623 RESID 9 (S): CA 62.258 62.258 62.049 0.209 RESID 9 (S): CB 62.254 62.254 62.346 -0.091 RESID 9 (S): H 8.279 8.279 8.754 -0.475 RESID 10 (Q): N 120.862 120.862 120.891 -0.029 RESID 10 (Q): HA 4.086 4.086 4.167 -0.081 RESID 10 (Q): C 177.779 177.779 178.355 -0.576 RESID 10 (Q): CA 58.742 58.742 58.322 0.420 RESID 10 (Q): CB 27.900 27.900 28.310 -0.410 RESID 10 (Q): H 7.765 7.765 8.284 -0.519 RESID 11 (L): N 119.752 119.752 121.807 -2.055 RESID 11 (L): HA 4.394 4.394 4.476 -0.082 RESID 11 (L): C 180.357 180.357 178.622 1.735 RESID 11 (L): CA 57.715 57.715 57.422 0.293 RESID 11 (L): CB 41.938 41.938 42.012 -0.074 RESID 11 (L): H 7.805 7.805 8.048 -0.243 RESID 12 (V): N 122.619 122.619 119.182 3.437 RESID 12 (V): HA 3.331 3.331 3.527 -0.196 RESID 12 (V): C 176.841 176.841 177.898 -1.057 RESID 12 (V): CA 68.417 68.417 67.043 1.374 RESID 12 (V): CB 31.319 31.319 31.579 -0.260 RESID 12 (V): H 8.355 8.355 7.592 0.763 RESID 13 (V): N 118.472 118.472 119.381 -0.909 RESID 13 (V): HA 3.394 3.394 3.537 -0.143 RESID 13 (V): C 177.622 177.622 178.179 -0.557 RESID 13 (V): CA 67.767 67.767 66.734 1.034 RESID 13 (V): CB 31.904 31.904 31.355 0.549 RESID 13 (V): H 7.636 7.636 7.503 0.133 RESID 14 (E): N 117.137 117.137 119.583 -2.446 RESID 14 (E): HA 4.074 4.074 4.022 0.052 RESID 14 (E): C 179.576 179.576 179.072 0.504 RESID 14 (E): CA 58.829 58.829 59.630 -0.801 RESID 14 (E): CB 29.400 29.400 29.535 -0.135 RESID 14 (E): H 8.642 8.642 8.022 0.620 RESID 15 (T): N 116.678 116.678 116.761 -0.083 RESID 15 (T): HA 3.859 3.859 4.017 -0.158 RESID 15 (T): C 175.669 175.669 176.597 -0.928 RESID 15 (T): CA 67.743 67.743 67.506 0.237 RESID 15 (T): CB 67.761 67.761 68.537 -0.776 RESID 15 (T): H 8.354 8.354 8.027 0.327 RESID 16 (I): N 121.241 121.241 119.597 1.644 RESID 16 (I): HA 3.504 3.504 3.684 -0.180 RESID 16 (I): C 179.576 179.576 177.867 1.709 RESID 16 (I): CA 66.854 66.854 65.735 1.119 RESID 16 (I): CB 38.208 38.208 37.812 0.396 RESID 16 (I): H 8.342 8.342 7.903 0.439 RESID 17 (R): N 120.540 120.540 120.387 0.153 RESID 17 (R): HA 3.982 3.982 4.085 -0.103 RESID 17 (R): C 178.482 178.482 178.015 0.467 RESID 17 (R): CA 59.527 59.527 58.931 0.596 RESID 17 (R): CB 30.302 30.302 29.867 0.435 RESID 17 (R): H 8.496 8.496 7.798 0.698 RESID 18 (R): N 118.955 118.955 118.369 0.586 RESID 18 (R): HA 3.990 3.990 4.105 -0.115 RESID 18 (R): C 178.794 178.794 178.357 0.437 RESID 18 (R): CA 59.015 59.015 58.581 0.434 RESID 18 (R): CB 30.111 30.111 30.248 -0.138 RESID 18 (R): H 8.257 8.257 8.018 0.239 RESID 19 (L): N 118.486 118.486 116.657 1.829 RESID 19 (L): HA 4.053 4.053 4.224 -0.171 RESID 19 (L): C 179.419 179.419 178.047 1.372 RESID 19 (L): CA 57.102 57.102 55.600 1.502 RESID 19 (L): CB 42.296 42.296 42.523 -0.227 RESID 19 (L): H 8.179 8.179 7.824 0.355 RESID 20 (G): N 104.303 104.303 106.108 -1.805 RESID 20 (G): C 175.200 175.200 174.917 0.283 RESID 20 (G): CA 47.485 47.485 45.345 2.140 RESID 20 (G): H 7.520 7.520 7.825 -0.305 RESID 21 (E): N 118.725 118.725 120.539 -1.814 RESID 21 (E): HA 4.220 4.220 4.310 -0.090 RESID 21 (E): C 179.280 179.280 176.649 2.631 RESID 21 (E): CA 57.569 57.569 55.907 1.663 RESID 21 (E): CB 29.980 29.980 28.358 1.622 RESID 21 (E): H 8.674 8.674 7.690 0.984 RESID 22 (R): HA 4.005 4.005 4.027 -0.022 RESID 22 (R): C 177.150 177.150 176.715 0.435 RESID 22 (R): CA 59.467 59.467 58.777 0.690 RESID 22 (R): CB 29.953 29.953 30.248 -0.295 RESID 23 (N): N 114.707 114.707 116.852 -2.145 RESID 23 (N): HA 4.998 4.998 4.648 0.350 RESID 23 (N): C 174.888 174.888 174.376 0.512 RESID 23 (N): CA 51.900 51.900 53.031 -1.131 RESID 23 (N): CB 38.504 38.504 39.253 -0.749 RESID 23 (N): H 8.662 8.662 8.295 0.367 RESID 24 (G): N 104.147 104.147 105.678 -1.531 RESID 24 (G): C 172.075 172.075 172.927 -0.852 RESID 24 (G): CA 44.700 44.700 44.538 0.163 RESID 24 (G): H 7.130 7.130 7.578 -0.448 RESID 25 (S): N 113.134 113.134 116.889 -3.755 RESID 25 (S): HA 5.329 5.329 4.897 0.432 RESID 25 (S): C 173.716 173.716 175.197 -1.481 RESID 25 (S): CA 57.259 57.259 56.362 0.897 RESID 25 (S): CB 66.600 66.600 65.137 1.463 RESID 25 (S): H 8.661 8.661 8.437 0.224 RESID 26 (S): N 121.159 121.159 121.269 -0.110 RESID 26 (S): HA 4.962 4.962 4.550 0.412 RESID 26 (S): C 174.732 174.732 175.943 -1.211 RESID 26 (S): CA 56.600 56.600 58.464 -1.864 RESID 26 (S): CB 65.369 65.369 64.081 1.288 RESID 26 (S): H 8.841 8.841 8.524 0.317 RESID 27 (L): N 121.372 121.372 124.757 -3.385 RESID 27 (L): HA 4.105 4.105 4.188 -0.083 RESID 27 (L): C 177.935 177.935 177.970 -0.035 RESID 27 (L): CA 58.827 58.827 58.135 0.692 RESID 27 (L): CB 40.941 40.941 41.772 -0.831 RESID 27 (L): H 9.303 9.303 8.428 0.875 RESID 28 (A): N 119.606 119.606 120.452 -0.846 RESID 28 (A): HA 4.162 4.162 4.005 0.157 RESID 28 (A): C 180.279 180.279 179.600 0.679 RESID 28 (A): CA 55.725 55.725 55.203 0.522 RESID 28 (A): CB 18.247 18.247 18.019 0.228 RESID 28 (A): H 8.509 8.509 8.433 0.076 RESID 29 (K): N 120.138 120.138 119.675 0.463 RESID 29 (K): HA 4.129 4.129 4.145 -0.016 RESID 29 (K): C 178.950 178.950 178.872 0.078 RESID 29 (K): CA 58.585 58.585 58.408 0.177 RESID 29 (K): CB 32.483 32.483 32.063 0.420 RESID 29 (K): H 7.873 7.873 7.452 0.421 RESID 30 (I): N 119.535 119.535 119.841 -0.306 RESID 30 (I): HA 3.505 3.505 3.671 -0.166 RESID 30 (I): C 177.466 177.466 177.664 -0.198 RESID 30 (I): CA 65.361 65.361 65.654 -0.293 RESID 30 (I): CB 38.622 38.622 38.113 0.509 RESID 30 (I): H 8.505 8.505 8.273 0.232 RESID 31 (Y): N 119.439 119.439 120.620 -1.181 RESID 31 (Y): HA 3.968 3.968 4.017 -0.049 RESID 31 (Y): C 175.513 175.513 177.506 -1.993 RESID 31 (Y): CA 60.900 60.900 62.014 -1.114 RESID 31 (Y): CB 37.939 37.939 38.300 -0.361 RESID 31 (Y): H 9.231 9.231 8.244 0.987 RESID 32 (T): N 113.378 113.378 114.850 -1.472 RESID 32 (T): HA 3.314 3.314 3.811 -0.497 RESID 32 (T): C 175.435 175.435 176.012 -0.577 RESID 32 (T): CA 66.900 66.900 65.942 0.958 RESID 32 (T): CB 68.631 68.631 68.676 -0.045 RESID 32 (T): H 7.936 7.936 7.861 0.075 RESID 33 (E): N 117.565 117.565 119.613 -2.048 RESID 33 (E): HA 4.050 4.050 4.199 -0.149 RESID 33 (E): C 178.716 178.716 178.218 0.498 RESID 33 (E): CA 57.200 57.200 58.121 -0.921 RESID 33 (E): CB 29.963 29.963 29.352 0.611 RESID 33 (E): H 7.359 7.359 7.623 -0.264 RESID 34 (A): N 124.323 124.323 122.464 1.859 RESID 34 (A): HA 3.629 3.629 3.942 -0.314 RESID 34 (A): C 177.232 177.232 178.092 -0.860 RESID 34 (A): CA 54.654 54.654 54.358 0.296 RESID 34 (A): CB 18.291 18.291 18.675 -0.385 RESID 34 (A): H 8.940 8.940 7.626 1.314 RESID 35 (K): N 110.920 110.920 113.825 -2.905 RESID 35 (K): HA 2.779 2.779 2.841 -0.062 RESID 35 (K): C 176.060 176.060 176.786 -0.726 RESID 35 (K): CA 56.704 56.704 56.809 -0.105 RESID 35 (K): CB 30.798 30.798 31.303 -0.505 RESID 35 (K): H 7.277 7.277 7.169 0.108 RESID 36 (K): N 116.850 116.850 118.781 -1.931 RESID 36 (K): HA 3.920 3.920 4.140 -0.220 RESID 36 (K): C 177.544 177.544 176.267 1.277 RESID 36 (K): CA 56.783 56.783 56.372 0.411 RESID 36 (K): CB 33.044 33.044 32.327 0.717 RESID 36 (K): H 6.808 6.808 7.229 -0.421 RESID 37 (V): N 120.331 120.331 117.302 3.029 RESID 37 (V): HA 4.144 4.144 4.361 -0.217 RESID 37 (V): C 177.134 177.134 175.257 1.877 RESID 37 (V): CA 60.228 60.228 58.217 2.011 RESID 37 (V): CB 31.061 31.061 30.895 0.166 RESID 37 (V): H 7.413 7.413 7.116 0.297 RESID 38 (P): HA 4.306 4.306 4.441 -0.135 RESID 38 (P): C 176.763 176.763 176.857 -0.094 RESID 38 (P): CA 65.420 65.420 64.551 0.869 RESID 38 (P): CB 31.961 31.961 32.114 -0.153 RESID 39 (W): N 110.211 110.211 116.800 -6.589 RESID 39 (W): HA 4.724 4.724 4.638 0.086 RESID 39 (W): C 176.216 176.216 175.816 0.400 RESID 39 (W): CA 53.500 53.500 55.493 -1.993 RESID 39 (W): CB 28.927 28.927 28.659 0.268 RESID 39 (W): H 6.356 6.356 7.572 -1.216 RESID 40 (F): N 124.624 124.624 123.306 1.318 RESID 40 (F): HA 3.696 3.696 3.908 -0.212 RESID 40 (F): C 174.966 174.966 175.102 -0.136 RESID 40 (F): CA 60.208 60.208 58.480 1.728 RESID 40 (F): CB 39.778 39.778 39.289 0.489 RESID 40 (F): H 7.282 7.282 6.839 0.443 RESID 41 (D): N 127.204 127.204 128.469 -1.265 RESID 41 (D): HA 4.642 4.642 4.622 0.020 RESID 41 (D): C 175.904 175.904 176.520 -0.616 RESID 41 (D): CA 53.329 53.329 53.371 -0.042 RESID 41 (D): CB 41.280 41.280 42.093 -0.813 RESID 41 (D): H 7.038 7.038 8.141 -1.103 RESID 42 (Q): N 125.531 125.531 124.400 1.131 RESID 42 (Q): HA 4.177 4.177 4.457 -0.280 RESID 42 (Q): C 178.169 178.169 177.288 0.881 RESID 42 (Q): CA 57.959 57.959 57.642 0.317 RESID 42 (Q): CB 27.522 27.522 28.655 -1.133 RESID 42 (Q): H 9.072 9.072 8.878 0.194 RESID 43 (Q): N 118.221 118.221 118.663 -0.442 RESID 43 (Q): HA 4.327 4.327 4.293 0.034 RESID 43 (Q): C 177.154 177.154 177.220 -0.066 RESID 43 (Q): CA 58.141 58.141 57.587 0.554 RESID 43 (Q): CB 29.254 29.254 29.281 -0.027 RESID 43 (Q): H 8.356 8.356 7.820 0.536 RESID 44 (N): N 115.402 115.402 115.601 -0.199 RESID 44 (N): HA 4.731 4.731 4.596 0.135 RESID 44 (N): C 175.200 175.200 176.111 -0.911 RESID 44 (N): CA 52.600 52.600 53.313 -0.714 RESID 44 (N): CB 41.059 41.059 38.844 2.215 RESID 44 (N): H 8.163 8.163 8.215 -0.052 RESID 45 (G): N 109.680 109.680 108.967 0.713 RESID 45 (G): C 175.200 175.200 175.531 -0.331 RESID 45 (G): CA 48.200 48.200 46.528 1.672 RESID 45 (G): H 8.094 8.094 7.864 0.230 RESID 46 (R): N 121.367 121.367 120.303 1.064 RESID 46 (R): HA 3.889 3.889 4.336 -0.447 RESID 46 (R): C 178.091 178.091 178.114 -0.023 RESID 46 (R): CA 60.870 60.870 59.283 1.587 RESID 46 (R): CB 29.283 29.283 29.266 0.017 RESID 46 (R): H 8.893 8.893 8.280 0.613 RESID 47 (T): N 116.630 116.630 116.769 -0.139 RESID 47 (T): HA 3.668 3.668 4.083 -0.415 RESID 47 (T): C 176.060 176.060 177.050 -0.990 RESID 47 (T): CA 66.345 66.345 67.274 -0.929 RESID 47 (T): CB 67.794 67.794 68.205 -0.411 RESID 47 (T): H 7.397 7.397 7.483 -0.086 RESID 48 (Y): N 120.826 120.826 120.891 -0.065 RESID 48 (Y): HA 4.413 4.413 4.226 0.187 RESID 48 (Y): C 180.279 180.279 178.190 2.089 RESID 48 (Y): CA 57.920 57.920 59.575 -1.655 RESID 48 (Y): CB 35.100 35.100 37.008 -1.908 RESID 48 (Y): H 7.529 7.529 7.605 -0.076 RESID 49 (L): N 120.670 120.670 119.485 1.185 RESID 49 (L): HA 4.063 4.063 4.034 0.029 RESID 49 (L): C 178.091 178.091 178.982 -0.891 RESID 49 (L): CA 58.259 58.259 58.009 0.250 RESID 49 (L): CB 42.259 42.259 41.685 0.574 RESID 49 (L): H 8.847 8.847 8.539 0.308 RESID 50 (K): N 119.596 119.596 119.956 -0.360 RESID 50 (K): HA 3.770 3.770 3.798 -0.028 RESID 50 (K): C 179.263 179.263 179.116 0.147 RESID 50 (K): CA 60.637 60.637 59.710 0.927 RESID 50 (K): CB 31.998 31.998 32.230 -0.232 RESID 50 (K): H 8.001 8.001 8.037 -0.036 RESID 51 (Y): N 118.606 118.606 117.697 0.909 RESID 51 (Y): HA 4.299 4.299 4.370 -0.071 RESID 51 (Y): C 179.107 179.107 178.427 0.680 RESID 51 (Y): CA 60.238 60.238 61.137 -0.899 RESID 51 (Y): CB 37.337 37.337 38.450 -1.113 RESID 51 (Y): H 8.274 8.274 8.156 0.118 RESID 52 (S): N 117.699 117.699 116.900 0.799 RESID 52 (S): HA 4.227 4.227 4.223 0.004 RESID 52 (S): C 175.669 175.669 176.503 -0.834 RESID 52 (S): CA 63.312 63.312 62.477 0.834 RESID 52 (S): CB 63.520 63.520 63.019 0.501 RESID 52 (S): H 8.303 8.303 8.123 0.180 RESID 53 (I): N 121.571 121.571 122.091 -0.520 RESID 53 (I): HA 3.281 3.281 3.460 -0.179 RESID 53 (I): C 176.685 176.685 177.380 -0.695 RESID 53 (I): CA 66.039 66.039 65.760 0.279 RESID 53 (I): CB 37.522 37.522 37.412 0.110 RESID 53 (I): H 8.543 8.543 8.384 0.159 RESID 54 (K): N 117.799 117.799 119.514 -1.715 RESID 54 (K): HA 3.877 3.877 3.790 0.087 RESID 54 (K): C 179.107 179.107 178.893 0.214 RESID 54 (K): CA 59.852 59.852 59.594 0.258 RESID 54 (K): CB 32.014 32.014 32.250 -0.236 RESID 54 (K): H 7.572 7.572 7.449 0.123 RESID 55 (A): N 121.284 121.284 122.132 -0.848 RESID 55 (A): HA 4.115 4.115 4.194 -0.079 RESID 55 (A): C 180.201 180.201 179.866 0.335 RESID 55 (A): CA 54.997 54.997 54.930 0.067 RESID 55 (A): CB 17.920 17.920 18.322 -0.402 RESID 55 (A): H 7.669 7.669 7.918 -0.249 RESID 56 (L): N 119.236 119.236 118.654 0.582 RESID 56 (L): HA 4.420 4.420 4.070 0.350 RESID 56 (L): C 179.966 179.966 178.695 1.271 RESID 56 (L): CA 56.094 56.094 57.364 -1.270 RESID 56 (L): CB 42.361 42.361 41.668 0.693 RESID 56 (L): H 8.302 8.302 7.947 0.355 RESID 57 (V): N 122.357 122.357 119.563 2.794 RESID 57 (V): HA 4.367 4.367 4.004 0.363 RESID 57 (V): C 180.669 180.669 178.642 2.027 RESID 57 (V): CA 65.106 65.106 66.122 -1.016 RESID 57 (V): CB 32.006 32.006 31.540 0.466 RESID 57 (V): H 8.555 8.555 7.916 0.639 RESID 58 (Q): N 120.472 120.472 119.293 1.179 RESID 58 (Q): HA 4.125 4.125 4.106 0.019 RESID 58 (Q): C 177.154 177.154 177.418 -0.264 RESID 58 (Q): CA 58.820 58.820 58.383 0.437 RESID 58 (Q): CB 28.200 28.200 28.744 -0.544 RESID 58 (Q): H 8.078 8.078 7.638 0.440 RESID 59 (N): N 114.176 114.176 116.318 -2.142 RESID 59 (N): HA 4.879 4.879 4.770 0.109 RESID 59 (N): C 175.122 175.122 174.047 1.075 RESID 59 (N): CA 51.580 51.580 53.879 -2.299 RESID 59 (N): CB 37.696 37.696 38.882 -1.186 RESID 59 (N): H 7.704 7.704 7.958 -0.254 RESID 60 (D): N 113.376 113.376 113.803 -0.427 RESID 60 (D): HA 4.463 4.463 4.350 0.113 RESID 60 (D): C 175.279 175.279 176.937 -1.658 RESID 60 (D): CA 56.072 56.072 55.809 0.263 RESID 60 (D): CB 39.909 39.909 39.230 0.679 RESID 60 (D): H 7.900 7.900 7.623 0.277 RESID 61 (T): N 117.382 117.382 113.238 4.144 RESID 61 (T): HA 4.097 4.097 4.309 -0.212 RESID 61 (T): C 174.966 174.966 174.045 0.921 RESID 61 (T): CA 67.141 67.141 65.335 1.806 RESID 61 (T): CB 68.143 68.143 69.976 -1.833 RESID 61 (T): H 8.776 8.776 8.403 0.373 RESID 62 (L): N 118.406 118.406 120.493 -2.087 RESID 62 (L): HA 5.163 5.163 5.321 -0.158 RESID 62 (L): C 175.122 175.122 175.481 -0.359 RESID 62 (L): CA 51.841 51.841 53.267 -1.426 RESID 62 (L): CB 45.465 45.465 46.303 -0.838 RESID 62 (L): H 7.653 7.653 7.683 -0.030 RESID 63 (L): N 119.075 119.075 121.994 -2.919 RESID 63 (L): HA 4.650 4.650 4.752 -0.102 RESID 63 (L): C 175.904 175.904 175.724 0.180 RESID 63 (L): CA 53.024 53.024 53.842 -0.818 RESID 63 (L): CB 44.041 44.041 43.492 0.548 RESID 63 (L): H 9.145 9.145 8.828 0.317 RESID 64 (Q): N 123.978 123.978 123.967 0.011 RESID 64 (Q): HA 4.576 4.576 4.764 -0.188 RESID 64 (Q): C 175.435 175.435 175.039 0.396 RESID 64 (Q): CA 55.026 55.026 55.048 -0.022 RESID 64 (Q): CB 29.256 29.256 29.362 -0.106 RESID 64 (Q): H 8.995 8.995 8.648 0.347 RESID 65 (V): N 126.750 126.750 125.779 0.971 RESID 65 (V): HA 4.025 4.025 4.427 -0.402 RESID 65 (V): C 175.747 175.747 174.467 1.280 RESID 65 (V): CA 61.920 61.920 61.060 0.860 RESID 65 (V): CB 32.502 32.502 34.343 -1.841 RESID 65 (V): H 8.520 8.520 8.738 -0.218 RESID 66 (K): N 124.150 124.150 125.490 -1.340 RESID 66 (K): HA 4.212 4.212 4.481 -0.269 RESID 66 (K): C 176.607 176.607 177.930 -1.323 RESID 66 (K): CA 56.776 56.776 55.886 0.890 RESID 66 (K): CB 33.019 33.019 33.319 -0.300 RESID 66 (K): H 8.311 8.311 8.429 -0.118 RESID 67 (G): N 109.952 109.952 110.028 -0.076 RESID 67 (G): C 173.716 173.716 174.949 -1.233 RESID 67 (G): CA 44.902 44.902 45.647 -0.745 RESID 67 (G): H 8.401 8.401 8.736 -0.335 RESID 68 (T): N 111.619 111.619 116.751 -5.132 RESID 68 (T): HA 4.399 4.399 4.423 -0.024 RESID 68 (T): C 175.279 175.279 176.093 -0.814 RESID 68 (T): CA 61.243 61.243 62.089 -0.846 RESID 68 (T): CB 69.860 69.860 70.062 -0.202 RESID 68 (T): H 8.032 8.032 7.667 0.365 RESID 69 (G): N 111.951 111.951 112.672 -0.721 RESID 69 (G): C 174.572 174.572 173.211 1.361 RESID 69 (G): CA 45.580 45.580 46.470 -0.890 RESID 69 (G): H 8.581 8.581 8.902 -0.321 RESID 70 (A): HA 4.302 4.302 4.336 -0.034 RESID 70 (A): C 177.774 177.774 175.159 2.615 RESID 70 (A): CA 53.061 53.061 52.161 0.900 RESID 70 (A): CB 18.921 18.921 19.898 -0.977 RESID 71 (N): N 115.782 115.782 118.912 -3.130 RESID 71 (N): HA 4.880 4.880 4.785 0.095 RESID 71 (N): C 174.966 174.966 174.115 0.851 RESID 71 (N): CA 52.744 52.744 52.861 -0.117 RESID 71 (N): CB 39.217 39.217 39.117 0.100 RESID 71 (N): H 8.151 8.151 8.380 -0.229 RESID 72 (G): N 107.783 107.783 111.834 -4.051 RESID 72 (G): C 172.700 172.700 173.874 -1.174 RESID 72 (G): CA 44.902 44.902 45.127 -0.225 RESID 72 (G): H 8.051 8.051 8.610 -0.559 RESID 73 (S): N 114.063 114.063 118.741 -4.678 RESID 73 (S): HA 4.484 4.484 4.889 -0.405 RESID 73 (S): C 172.480 172.480 173.223 -0.743 RESID 73 (S): CA 56.717 56.717 57.926 -1.209 RESID 73 (S): CB 65.043 65.043 65.501 -0.459 RESID 73 (S): H 7.761 7.761 7.816 -0.055 RESID 74 (F): N 119.449 119.449 119.833 -0.384 RESID 74 (F): HA 5.482 5.482 5.735 -0.253 RESID 74 (F): C 174.185 174.185 174.758 -0.573 RESID 74 (F): CA 57.461 57.461 56.819 0.642 RESID 74 (F): CB 43.011 43.011 43.901 -0.890 RESID 74 (F): H 8.489 8.489 8.861 -0.372 RESID 75 (K): N 119.294 119.294 119.133 0.161 RESID 75 (K): HA 4.959 4.959 4.863 0.096 RESID 75 (K): C 175.669 175.669 174.604 1.065 RESID 75 (K): CA 53.404 53.404 54.502 -1.098 RESID 75 (K): CB 37.239 37.239 36.401 0.838 RESID 75 (K): H 8.894 8.894 8.758 0.136 RESID 76 (L): N 121.201 121.201 121.124 0.077 RESID 76 (L): HA 4.372 4.372 4.348 0.024 RESID 76 (L): C 177.075 177.075 176.976 0.099 RESID 76 (L): CA 55.778 55.778 55.013 0.765 RESID 76 (L): CB 41.641 41.641 41.488 0.153 RESID 76 (L): H 9.023 9.023 8.825 0.198 RESID 77 (N): N 120.222 120.222 123.820 -3.598 RESID 77 (N): HA 4.673 4.673 4.693 -0.020 RESID 77 (N): C 175.669 175.669 175.725 -0.056 RESID 77 (N): CA 51.802 51.802 52.888 -1.086 RESID 77 (N): CB 37.863 37.863 37.929 -0.066 RESID 77 (N): H 8.333 8.333 8.489 -0.156 RESID 78 (R): N 125.225 125.225 123.667 1.558 RESID 78 (R): HA 4.213 4.213 4.366 -0.153 RESID 78 (R): C 176.607 176.607 176.928 -0.321 RESID 78 (R): CA 57.376 57.376 56.788 0.587 RESID 78 (R): CB 30.041 30.041 30.160 -0.119 RESID 78 (R): H 8.373 8.373 8.077 0.296 RESID 79 (K): N 119.831 119.831 117.722 2.109 RESID 79 (K): HA 4.205 4.205 4.630 -0.425 RESID 79 (K): C 177.075 177.075 176.845 0.230 RESID 79 (K): CA 57.143 57.143 56.069 1.074 RESID 79 (K): CB 32.341 32.341 32.237 0.104 RESID 79 (K): H 8.095 8.095 7.733 0.362 RESID 80 (K): N 119.767 119.767 121.669 -1.902 RESID 80 (K): HA 4.304 4.304 4.004 0.300 RESID 80 (K): C 176.607 176.607 178.154 -1.547 RESID 80 (K): CA 56.085 56.085 59.431 -3.346 RESID 80 (K): CB 33.017 33.017 32.091 0.926 RESID 80 (K): H 7.671 7.671 8.020 -0.349 RESID 81 (L): N 121.868 121.868 118.367 3.501 RESID 81 (L): HA 4.357 4.357 4.068 0.289 RESID 81 (L): C 177.214 177.214 178.127 -0.913 RESID 81 (L): CA 55.371 55.371 57.102 -1.732 RESID 81 (L): CB 42.487 42.487 42.138 0.349 RESID 81 (L): H 7.996 7.996 8.038 -0.042 RESID 82 (E): N 120.499 120.499 116.110 4.389 RESID 82 (E): HA 4.342 4.342 4.381 -0.039 RESID 82 (E): C 175.875 175.875 177.566 -1.691 RESID 82 (E): CA 56.331 56.331 56.186 0.145 RESID 82 (E): CB 30.322 30.322 30.731 -0.409 RESID 82 (E): H 8.262 8.262 8.129 0.133 N HA C CA CB H RESID 4 (Q): 1.326 0.556 -0.922 -2.535 1.473 -0.212 RESID 5 (P): ----- -0.531 ----- 1.395 1.188 ----- RESID 6 (G): ----- ----- 1.144 1.508 ----- ----- RESID 7 (K): -3.159 -0.208 2.893 2.238 1.342 -0.722 RESID 8 (Y): -2.156 -0.230 -0.152 1.631 0.141 -0.289 RESID 9 (S): 2.530 0.073 -0.623 0.209 -0.091 -0.475 RESID 10 (Q): -0.029 -0.081 -0.576 0.420 -0.410 -0.519 RESID 11 (L): -2.055 -0.082 1.735 0.293 -0.074 -0.243 RESID 12 (V): 3.437 -0.196 -1.057 1.374 -0.260 0.763 RESID 13 (V): -0.909 -0.143 -0.557 1.034 0.549 0.133 RESID 14 (E): -2.446 0.052 0.504 -0.801 -0.135 0.620 RESID 15 (T): -0.083 -0.158 -0.928 0.237 -0.776 0.327 RESID 16 (I): 1.644 -0.180 1.709 1.119 0.396 0.439 RESID 17 (R): 0.153 -0.103 0.467 0.596 0.435 0.698 RESID 18 (R): 0.586 -0.115 0.437 0.434 -0.138 0.239 RESID 19 (L): 1.829 -0.171 1.372 1.502 -0.227 0.355 RESID 20 (G): -1.805 ----- 0.283 2.140 ----- -0.305 RESID 21 (E): -1.814 -0.090 2.631 1.663 1.622 0.984 RESID 22 (R): ----- -0.022 0.435 0.690 -0.295 ----- RESID 23 (N): -2.145 0.350 0.512 -1.131 -0.749 0.367 RESID 24 (G): -1.531 ----- -0.852 0.163 ----- -0.448 RESID 25 (S): -3.755 0.432 -1.481 0.897 1.463 0.224 RESID 26 (S): -0.110 0.412 -1.211 -1.864 1.288 0.317 RESID 27 (L): -3.385 -0.083 -0.035 0.692 -0.831 0.875 RESID 28 (A): -0.846 0.157 0.679 0.522 0.228 0.076 RESID 29 (K): 0.463 -0.016 0.078 0.177 0.420 0.421 RESID 30 (I): -0.306 -0.166 -0.198 -0.293 0.509 0.232 RESID 31 (Y): -1.181 -0.049 -1.993 -1.114 -0.361 0.987 RESID 32 (T): -1.472 -0.497 -0.577 0.958 -0.045 0.075 RESID 33 (E): -2.048 -0.149 0.498 -0.921 0.611 -0.264 RESID 34 (A): 1.859 -0.314 -0.860 0.296 -0.385 1.314 RESID 35 (K): -2.905 -0.062 -0.726 -0.105 -0.505 0.108 RESID 36 (K): -1.931 -0.220 1.277 0.411 0.717 -0.421 RESID 37 (V): 3.029 -0.217 1.877 2.011 0.166 0.297 RESID 38 (P): ----- -0.135 -0.094 0.869 -0.153 ----- RESID 39 (W): -6.589 0.086 0.400 -1.993 0.268 -1.216 RESID 40 (F): 1.318 -0.212 -0.136 1.728 0.489 0.443 RESID 41 (D): -1.265 0.020 -0.616 -0.042 -0.813 -1.103 RESID 42 (Q): 1.131 -0.280 0.881 0.317 -1.133 0.194 RESID 43 (Q): -0.442 0.034 -0.066 0.554 -0.027 0.536 RESID 44 (N): -0.199 0.135 -0.911 -0.714 2.215 -0.052 RESID 45 (G): 0.713 ----- -0.331 1.672 ----- 0.230 RESID 46 (R): 1.064 -0.447 -0.023 1.587 0.017 0.613 RESID 47 (T): -0.139 -0.415 -0.990 -0.929 -0.411 -0.086 RESID 48 (Y): -0.065 0.187 2.089 -1.655 -1.908 -0.076 RESID 49 (L): 1.185 0.029 -0.891 0.250 0.574 0.308 RESID 50 (K): -0.360 -0.028 0.147 0.927 -0.232 -0.036 RESID 51 (Y): 0.909 -0.071 0.680 -0.899 -1.113 0.118 RESID 52 (S): 0.799 0.004 -0.834 0.834 0.501 0.180 RESID 53 (I): -0.520 -0.179 -0.695 0.279 0.110 0.159 RESID 54 (K): -1.715 0.087 0.214 0.258 -0.236 0.123 RESID 55 (A): -0.848 -0.079 0.335 0.067 -0.402 -0.249 RESID 56 (L): 0.582 0.350 1.271 -1.270 0.693 0.355 RESID 57 (V): 2.794 0.363 2.027 -1.016 0.466 0.639 RESID 58 (Q): 1.179 0.019 -0.264 0.437 -0.544 0.440 RESID 59 (N): -2.142 0.109 1.075 -2.299 -1.186 -0.254 RESID 60 (D): -0.427 0.113 -1.658 0.263 0.679 0.277 RESID 61 (T): 4.144 -0.212 0.921 1.806 -1.833 0.373 RESID 62 (L): -2.087 -0.158 -0.359 -1.426 -0.838 -0.030 RESID 63 (L): -2.919 -0.102 0.180 -0.818 0.548 0.317 RESID 64 (Q): 0.011 -0.188 0.396 -0.022 -0.106 0.347 RESID 65 (V): 0.971 -0.402 1.280 0.860 -1.841 -0.218 RESID 66 (K): -1.340 -0.269 -1.323 0.890 -0.300 -0.118 RESID 67 (G): -0.076 ----- -1.233 -0.745 ----- -0.335 RESID 68 (T): -5.132 -0.024 -0.814 -0.846 -0.202 0.365 RESID 69 (G): -0.721 ----- 1.361 -0.890 ----- -0.321 RESID 70 (A): ----- -0.034 2.615 0.900 -0.977 ----- RESID 71 (N): -3.130 0.095 0.851 -0.117 0.100 -0.229 RESID 72 (G): -4.051 ----- -1.174 -0.225 ----- -0.559 RESID 73 (S): -4.678 -0.405 -0.743 -1.209 -0.459 -0.055 RESID 74 (F): -0.384 -0.253 -0.573 0.642 -0.890 -0.372 RESID 75 (K): 0.161 0.096 1.065 -1.098 0.838 0.136 RESID 76 (L): 0.077 0.024 0.099 0.765 0.153 0.198 RESID 77 (N): -3.598 -0.020 -0.056 -1.086 -0.066 -0.156 RESID 78 (R): 1.558 -0.153 -0.321 0.587 -0.119 0.296 RESID 79 (K): 2.109 -0.425 0.230 1.074 0.104 0.362 RESID 80 (K): -1.902 0.300 -1.547 -3.346 0.926 -0.349 RESID 81 (L): 3.501 0.289 -0.913 -1.732 0.349 -0.042 RESID 82 (E): 4.389 -0.039 -1.691 0.145 -0.409 0.133 DATA CS_STAT_INFO N RMS: 2.202 ppm Count: 74 Average Difference: 0.478 +/- 2.164 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 87 Average Difference: 0.010 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 1.077 ppm Count: 79 Average Difference: -0.081 +/- 1.081 ppm DATA CS_STAT_INFO CA RMS: 1.158 ppm Count: 80 Average Difference: -0.112 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 0.781 ppm Count: 73 Average Difference: 0.002 +/- 0.786 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 74 Average Difference: -0.098 +/- 0.446 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.270 4.270 4.031 0.239 RESID 3 (M): C 175.362 175.362 174.331 1.031 RESID 3 (M): CA 55.318 55.318 56.022 -0.704 RESID 3 (M): CB 32.724 32.724 32.447 0.277 RESID 4 (Q): N 122.983 122.983 121.483 1.500 RESID 4 (Q): HA 4.563 4.563 4.628 -0.065 RESID 4 (Q): C 173.835 173.835 175.270 -1.435 RESID 4 (Q): CA 53.521 53.521 53.870 -0.349 RESID 4 (Q): CB 28.765 28.765 29.408 -0.643 RESID 4 (Q): H 8.267 8.267 8.244 0.023 RESID 5 (P): HA 3.968 3.968 4.624 -0.656 RESID 5 (P): CA 63.992 63.992 62.394 1.598 RESID 5 (P): CB 31.696 31.696 30.652 1.044 RESID 6 (G): C 175.512 175.512 174.463 1.049 RESID 6 (G): CA 46.036 46.036 44.946 1.090 RESID 7 (K): N 121.187 121.187 126.587 -5.400 RESID 7 (K): HA 4.152 4.152 3.937 0.215 RESID 7 (K): C 179.107 179.107 177.397 1.710 RESID 7 (K): CA 57.955 57.955 58.276 -0.321 RESID 7 (K): CB 31.641 31.641 31.740 -0.099 RESID 7 (K): H 7.788 7.788 8.689 -0.901 RESID 8 (Y): N 119.428 119.428 119.169 0.259 RESID 8 (Y): HA 4.302 4.302 4.596 -0.294 RESID 8 (Y): C 177.544 177.544 177.836 -0.292 RESID 8 (Y): CA 63.600 63.600 60.864 2.736 RESID 8 (Y): CB 38.170 38.170 37.851 0.319 RESID 8 (Y): H 8.197 8.197 8.308 -0.111 RESID 9 (S): N 116.845 116.845 115.807 1.038 RESID 9 (S): HA 4.241 4.241 4.176 0.065 RESID 9 (S): C 175.982 175.982 176.638 -0.656 RESID 9 (S): CA 62.258 62.258 62.492 -0.234 RESID 9 (S): CB 62.254 62.254 62.571 -0.317 RESID 9 (S): H 8.279 8.279 8.544 -0.266 RESID 10 (Q): N 120.862 120.862 121.533 -0.671 RESID 10 (Q): HA 4.086 4.086 4.169 -0.083 RESID 10 (Q): C 177.779 177.779 178.521 -0.742 RESID 10 (Q): CA 58.742 58.742 58.193 0.549 RESID 10 (Q): CB 27.900 27.900 28.416 -0.516 RESID 10 (Q): H 7.765 7.765 7.850 -0.085 RESID 11 (L): N 119.752 119.752 121.106 -1.354 RESID 11 (L): HA 4.394 4.394 4.217 0.177 RESID 11 (L): C 180.357 180.357 178.953 1.404 RESID 11 (L): CA 57.715 57.715 57.857 -0.142 RESID 11 (L): CB 41.938 41.938 41.967 -0.029 RESID 11 (L): H 7.805 7.805 7.963 -0.158 RESID 12 (V): N 122.619 122.619 119.021 3.598 RESID 12 (V): HA 3.331 3.331 3.539 -0.208 RESID 12 (V): C 176.841 176.841 177.952 -1.111 RESID 12 (V): CA 68.417 68.417 66.933 1.484 RESID 12 (V): CB 31.319 31.319 31.566 -0.247 RESID 12 (V): H 8.355 8.355 7.751 0.604 RESID 13 (V): N 118.472 118.472 119.526 -1.054 RESID 13 (V): HA 3.394 3.394 3.554 -0.160 RESID 13 (V): C 177.622 177.622 178.192 -0.570 RESID 13 (V): CA 67.767 67.767 66.764 1.003 RESID 13 (V): CB 31.904 31.904 31.370 0.534 RESID 13 (V): H 7.636 7.636 7.437 0.199 RESID 14 (E): N 117.137 117.137 118.582 -1.445 RESID 14 (E): HA 4.074 4.074 4.131 -0.057 RESID 14 (E): C 179.576 179.576 179.339 0.237 RESID 14 (E): CA 58.829 58.829 59.271 -0.442 RESID 14 (E): CB 29.400 29.400 29.116 0.284 RESID 14 (E): H 8.642 8.642 7.929 0.713 RESID 15 (T): N 116.678 116.678 117.481 -0.803 RESID 15 (T): HA 3.859 3.859 4.047 -0.188 RESID 15 (T): C 175.669 175.669 176.821 -1.152 RESID 15 (T): CA 67.743 67.743 67.035 0.708 RESID 15 (T): CB 67.761 67.761 68.591 -0.830 RESID 15 (T): H 8.354 8.354 8.112 0.242 RESID 16 (I): N 121.241 121.241 120.133 1.108 RESID 16 (I): HA 3.504 3.504 3.729 -0.225 RESID 16 (I): C 179.576 179.576 177.871 1.705 RESID 16 (I): CA 66.854 66.854 65.248 1.606 RESID 16 (I): CB 38.208 38.208 37.446 0.762 RESID 16 (I): H 8.342 8.342 7.896 0.446 RESID 17 (R): N 120.540 120.540 120.428 0.112 RESID 17 (R): HA 3.982 3.982 4.062 -0.080 RESID 17 (R): C 178.482 178.482 178.222 0.260 RESID 17 (R): CA 59.527 59.527 59.076 0.451 RESID 17 (R): CB 30.302 30.302 30.064 0.238 RESID 17 (R): H 8.496 8.496 7.537 0.959 RESID 18 (R): N 118.955 118.955 117.996 0.959 RESID 18 (R): HA 3.990 3.990 4.124 -0.134 RESID 18 (R): C 178.794 178.794 178.927 -0.133 RESID 18 (R): CA 59.015 59.015 57.862 1.153 RESID 18 (R): CB 30.111 30.111 29.884 0.227 RESID 18 (R): H 8.257 8.257 7.954 0.303 RESID 19 (L): N 118.486 118.486 117.328 1.158 RESID 19 (L): HA 4.053 4.053 4.136 -0.083 RESID 19 (L): C 179.419 179.419 177.630 1.789 RESID 19 (L): CA 57.102 57.102 55.949 1.153 RESID 19 (L): CB 42.296 42.296 42.298 -0.002 RESID 19 (L): H 8.179 8.179 7.989 0.190 RESID 20 (G): N 104.303 104.303 104.301 0.002 RESID 20 (G): C 175.200 175.200 175.180 0.020 RESID 20 (G): CA 47.485 47.485 45.077 2.408 RESID 20 (G): H 7.520 7.520 7.867 -0.347 RESID 21 (E): N 118.725 118.725 119.986 -1.261 RESID 21 (E): HA 4.220 4.220 4.324 -0.104 RESID 21 (E): C 179.280 179.280 176.476 2.804 RESID 21 (E): CA 57.569 57.569 56.758 0.811 RESID 21 (E): CB 29.980 29.980 30.442 -0.462 RESID 21 (E): H 8.674 8.674 8.064 0.610 RESID 22 (R): HA 4.005 4.005 4.468 -0.463 RESID 22 (R): C 177.150 177.150 176.105 1.045 RESID 22 (R): CA 59.467 59.467 55.812 3.655 RESID 22 (R): CB 29.953 29.953 30.156 -0.203 RESID 23 (N): N 114.707 114.707 119.985 -5.278 RESID 23 (N): HA 4.998 4.998 4.487 0.511 RESID 23 (N): C 174.888 174.888 174.731 0.157 RESID 23 (N): CA 51.900 51.900 53.435 -1.535 RESID 23 (N): CB 38.504 38.504 38.253 0.251 RESID 23 (N): H 8.662 8.662 8.961 -0.299 RESID 24 (G): N 104.147 104.147 105.373 -1.226 RESID 24 (G): C 172.075 172.075 172.820 -0.745 RESID 24 (G): CA 44.700 44.700 44.731 -0.031 RESID 24 (G): H 7.130 7.130 7.815 -0.685 RESID 25 (S): N 113.134 113.134 115.007 -1.873 RESID 25 (S): HA 5.329 5.329 4.774 0.555 RESID 25 (S): C 173.716 173.716 174.001 -0.285 RESID 25 (S): CA 57.259 57.259 56.906 0.353 RESID 25 (S): CB 66.600 66.600 65.633 0.967 RESID 25 (S): H 8.661 8.661 8.448 0.213 RESID 26 (S): N 121.159 121.159 120.330 0.829 RESID 26 (S): HA 4.962 4.962 4.996 -0.034 RESID 26 (S): C 174.732 174.732 175.815 -1.083 RESID 26 (S): CA 56.600 56.600 58.409 -1.809 RESID 26 (S): CB 65.369 65.369 64.141 1.228 RESID 26 (S): H 8.841 8.841 8.526 0.315 RESID 27 (L): N 121.372 121.372 125.207 -3.835 RESID 27 (L): HA 4.105 4.105 4.157 -0.052 RESID 27 (L): C 177.935 177.935 178.032 -0.097 RESID 27 (L): CA 58.827 58.827 57.990 0.837 RESID 27 (L): CB 40.941 40.941 42.003 -1.062 RESID 27 (L): H 9.303 9.303 9.256 0.047 RESID 28 (A): N 119.606 119.606 120.198 -0.592 RESID 28 (A): HA 4.162 4.162 4.011 0.151 RESID 28 (A): C 180.279 180.279 179.156 1.123 RESID 28 (A): CA 55.725 55.725 55.042 0.683 RESID 28 (A): CB 18.247 18.247 18.201 0.046 RESID 28 (A): H 8.509 8.509 8.296 0.212 RESID 29 (K): N 120.138 120.138 119.685 0.453 RESID 29 (K): HA 4.129 4.129 4.213 -0.084 RESID 29 (K): C 178.950 178.950 178.916 0.034 RESID 29 (K): CA 58.585 58.585 58.033 0.552 RESID 29 (K): CB 32.483 32.483 32.172 0.311 RESID 29 (K): H 7.873 7.873 7.634 0.239 RESID 30 (I): N 119.535 119.535 119.571 -0.036 RESID 30 (I): HA 3.505 3.505 3.729 -0.224 RESID 30 (I): C 177.466 177.466 177.382 0.084 RESID 30 (I): CA 65.361 65.361 64.961 0.400 RESID 30 (I): CB 38.622 38.622 38.218 0.404 RESID 30 (I): H 8.505 8.505 8.108 0.397 RESID 31 (Y): N 119.439 119.439 120.810 -1.371 RESID 31 (Y): HA 3.968 3.968 4.061 -0.093 RESID 31 (Y): C 175.513 175.513 177.180 -1.667 RESID 31 (Y): CA 60.900 60.900 61.947 -1.046 RESID 31 (Y): CB 37.939 37.939 38.311 -0.372 RESID 31 (Y): H 9.231 9.231 8.030 1.201 RESID 32 (T): N 113.378 113.378 114.806 -1.428 RESID 32 (T): HA 3.314 3.314 3.982 -0.668 RESID 32 (T): C 175.435 175.435 175.587 -0.152 RESID 32 (T): CA 66.900 66.900 65.869 1.031 RESID 32 (T): CB 68.631 68.631 68.506 0.125 RESID 32 (T): H 7.936 7.936 7.654 0.282 RESID 33 (E): N 117.565 117.565 120.047 -2.482 RESID 33 (E): HA 4.050 4.050 4.220 -0.170 RESID 33 (E): C 178.716 178.716 177.815 0.901 RESID 33 (E): CA 57.200 57.200 58.051 -0.851 RESID 33 (E): CB 29.963 29.963 29.156 0.807 RESID 33 (E): H 7.359 7.359 7.940 -0.581 RESID 34 (A): N 124.323 124.323 122.625 1.698 RESID 34 (A): HA 3.629 3.629 3.793 -0.164 RESID 34 (A): C 177.232 177.232 178.427 -1.195 RESID 34 (A): CA 54.654 54.654 54.500 0.154 RESID 34 (A): CB 18.291 18.291 18.350 -0.059 RESID 34 (A): H 8.940 8.940 7.299 1.641 RESID 35 (K): N 110.920 110.920 114.417 -3.497 RESID 35 (K): HA 2.779 2.779 3.135 -0.356 RESID 35 (K): C 176.060 176.060 177.538 -1.478 RESID 35 (K): CA 56.704 56.704 57.676 -0.972 RESID 35 (K): CB 30.798 30.798 31.573 -0.775 RESID 35 (K): H 7.277 7.277 7.370 -0.093 RESID 36 (K): N 116.850 116.850 117.089 -0.239 RESID 36 (K): HA 3.920 3.920 4.075 -0.155 RESID 36 (K): C 177.544 177.544 176.871 0.673 RESID 36 (K): CA 56.783 56.783 57.023 -0.240 RESID 36 (K): CB 33.044 33.044 32.824 0.220 RESID 36 (K): H 6.808 6.808 7.275 -0.467 RESID 37 (V): N 120.331 120.331 117.222 3.109 RESID 37 (V): HA 4.144 4.144 4.022 0.122 RESID 37 (V): C 177.134 177.134 176.072 1.062 RESID 37 (V): CA 60.228 60.228 60.236 -0.008 RESID 37 (V): CB 31.061 31.061 30.817 0.244 RESID 37 (V): H 7.413 7.413 7.183 0.230 RESID 38 (P): HA 4.306 4.306 4.431 -0.125 RESID 38 (P): C 176.763 176.763 176.659 0.104 RESID 38 (P): CA 65.420 65.420 64.402 1.018 RESID 38 (P): CB 31.961 31.961 32.093 -0.132 RESID 39 (W): N 110.211 110.211 116.567 -6.356 RESID 39 (W): HA 4.724 4.724 4.753 -0.029 RESID 39 (W): C 176.216 176.216 175.656 0.560 RESID 39 (W): CA 53.500 53.500 54.489 -0.989 RESID 39 (W): CB 28.927 28.927 28.853 0.074 RESID 39 (W): H 6.356 6.356 7.470 -1.114 RESID 40 (F): N 124.624 124.624 124.167 0.457 RESID 40 (F): HA 3.696 3.696 4.152 -0.456 RESID 40 (F): C 174.966 174.966 174.531 0.435 RESID 40 (F): CA 60.208 60.208 58.484 1.724 RESID 40 (F): CB 39.778 39.778 39.505 0.273 RESID 40 (F): H 7.282 7.282 7.006 0.276 RESID 41 (D): N 127.204 127.204 127.859 -0.655 RESID 41 (D): HA 4.642 4.642 4.582 0.060 RESID 41 (D): C 175.904 175.904 176.146 -0.242 RESID 41 (D): CA 53.329 53.329 53.734 -0.405 RESID 41 (D): CB 41.280 41.280 41.790 -0.510 RESID 41 (D): H 7.038 7.038 8.181 -1.143 RESID 42 (Q): N 125.531 125.531 124.581 0.950 RESID 42 (Q): HA 4.177 4.177 4.396 -0.219 RESID 42 (Q): C 178.169 178.169 175.819 2.350 RESID 42 (Q): CA 57.959 57.959 57.136 0.823 RESID 42 (Q): CB 27.522 27.522 28.003 -0.481 RESID 42 (Q): H 9.072 9.072 8.806 0.266 RESID 43 (Q): N 118.221 118.221 117.603 0.618 RESID 43 (Q): HA 4.327 4.327 4.370 -0.043 RESID 43 (Q): C 177.154 177.154 176.854 0.300 RESID 43 (Q): CA 58.141 58.141 56.459 1.682 RESID 43 (Q): CB 29.254 29.254 29.303 -0.049 RESID 43 (Q): H 8.356 8.356 7.626 0.730 RESID 44 (N): N 115.402 115.402 118.312 -2.910 RESID 44 (N): HA 4.731 4.731 4.544 0.187 RESID 44 (N): C 175.200 175.200 176.413 -1.213 RESID 44 (N): CA 52.600 52.600 53.644 -1.044 RESID 44 (N): CB 41.059 41.059 38.697 2.362 RESID 44 (N): H 8.163 8.163 8.313 -0.150 RESID 45 (G): N 109.680 109.680 109.152 0.528 RESID 45 (G): C 175.200 175.200 175.531 -0.331 RESID 45 (G): CA 48.200 48.200 46.544 1.656 RESID 45 (G): H 8.094 8.094 7.960 0.134 RESID 46 (R): N 121.367 121.367 120.572 0.795 RESID 46 (R): HA 3.889 3.889 4.347 -0.458 RESID 46 (R): C 178.091 178.091 178.181 -0.090 RESID 46 (R): CA 60.870 60.870 59.452 1.418 RESID 46 (R): CB 29.283 29.283 29.527 -0.244 RESID 46 (R): H 8.893 8.893 8.328 0.565 RESID 47 (T): N 116.630 116.630 116.778 -0.148 RESID 47 (T): HA 3.668 3.668 4.119 -0.451 RESID 47 (T): C 176.060 176.060 176.952 -0.892 RESID 47 (T): CA 66.345 66.345 66.886 -0.541 RESID 47 (T): CB 67.794 67.794 68.334 -0.540 RESID 47 (T): H 7.397 7.397 7.589 -0.192 RESID 48 (Y): N 120.826 120.826 121.016 -0.190 RESID 48 (Y): HA 4.413 4.413 4.248 0.165 RESID 48 (Y): C 180.279 180.279 178.331 1.948 RESID 48 (Y): CA 57.920 57.920 59.676 -1.756 RESID 48 (Y): CB 35.100 35.100 36.993 -1.893 RESID 48 (Y): H 7.529 7.529 7.511 0.018 RESID 49 (L): N 120.670 120.670 120.333 0.337 RESID 49 (L): HA 4.063 4.063 4.200 -0.137 RESID 49 (L): C 178.091 178.091 179.285 -1.194 RESID 49 (L): CA 58.259 58.259 57.443 0.816 RESID 49 (L): CB 42.259 42.259 41.989 0.270 RESID 49 (L): H 8.847 8.847 8.464 0.383 RESID 50 (K): N 119.596 119.596 119.670 -0.074 RESID 50 (K): HA 3.770 3.770 3.887 -0.117 RESID 50 (K): C 179.263 179.263 179.471 -0.208 RESID 50 (K): CA 60.637 60.637 59.401 1.236 RESID 50 (K): CB 31.998 31.998 32.109 -0.111 RESID 50 (K): H 8.001 8.001 7.946 0.055 RESID 51 (Y): N 118.606 118.606 119.068 -0.462 RESID 51 (Y): HA 4.299 4.299 4.347 -0.048 RESID 51 (Y): C 179.107 179.107 177.943 1.164 RESID 51 (Y): CA 60.238 60.238 61.165 -0.927 RESID 51 (Y): CB 37.337 37.337 38.959 -1.622 RESID 51 (Y): H 8.274 8.274 8.289 -0.015 RESID 52 (S): N 117.699 117.699 116.661 1.038 RESID 52 (S): HA 4.227 4.227 4.225 0.002 RESID 52 (S): C 175.669 175.669 176.823 -1.154 RESID 52 (S): CA 63.312 63.312 62.216 1.096 RESID 52 (S): CB 63.520 63.520 63.319 0.201 RESID 52 (S): H 8.303 8.303 7.949 0.354 RESID 53 (I): N 121.571 121.571 123.197 -1.626 RESID 53 (I): HA 3.281 3.281 3.549 -0.268 RESID 53 (I): C 176.685 176.685 177.460 -0.775 RESID 53 (I): CA 66.039 66.039 65.439 0.600 RESID 53 (I): CB 37.522 37.522 37.369 0.153 RESID 53 (I): H 8.543 8.543 8.485 0.058 RESID 54 (K): N 117.799 117.799 120.161 -2.362 RESID 54 (K): HA 3.877 3.877 3.821 0.056 RESID 54 (K): C 179.107 179.107 179.005 0.102 RESID 54 (K): CA 59.852 59.852 59.334 0.518 RESID 54 (K): CB 32.014 32.014 31.999 0.015 RESID 54 (K): H 7.572 7.572 7.420 0.152 RESID 55 (A): N 121.284 121.284 121.669 -0.385 RESID 55 (A): HA 4.115 4.115 4.152 -0.037 RESID 55 (A): C 180.201 180.201 180.128 0.073 RESID 55 (A): CA 54.997 54.997 55.045 -0.048 RESID 55 (A): CB 17.920 17.920 18.270 -0.350 RESID 55 (A): H 7.669 7.669 7.928 -0.259 RESID 56 (L): N 119.236 119.236 118.320 0.916 RESID 56 (L): HA 4.420 4.420 4.061 0.359 RESID 56 (L): C 179.966 179.966 179.027 0.939 RESID 56 (L): CA 56.094 56.094 57.285 -1.191 RESID 56 (L): CB 42.361 42.361 41.663 0.698 RESID 56 (L): H 8.302 8.302 8.050 0.252 RESID 57 (V): N 122.357 122.357 119.305 3.052 RESID 57 (V): HA 4.367 4.367 3.986 0.381 RESID 57 (V): C 180.669 180.669 178.557 2.112 RESID 57 (V): CA 65.106 65.106 66.018 -0.912 RESID 57 (V): CB 32.006 32.006 31.714 0.292 RESID 57 (V): H 8.555 8.555 8.151 0.404 RESID 58 (Q): N 120.472 120.472 118.891 1.581 RESID 58 (Q): HA 4.125 4.125 4.153 -0.028 RESID 58 (Q): C 177.154 177.154 177.528 -0.374 RESID 58 (Q): CA 58.820 58.820 58.224 0.596 RESID 58 (Q): CB 28.200 28.200 28.880 -0.680 RESID 58 (Q): H 8.078 8.078 7.800 0.278 RESID 59 (N): N 114.176 114.176 116.065 -1.889 RESID 59 (N): HA 4.879 4.879 4.884 -0.005 RESID 59 (N): C 175.122 175.122 174.052 1.070 RESID 59 (N): CA 51.580 51.580 53.740 -2.160 RESID 59 (N): CB 37.696 37.696 39.102 -1.406 RESID 59 (N): H 7.704 7.704 7.903 -0.199 RESID 60 (D): N 113.376 113.376 115.644 -2.268 RESID 60 (D): HA 4.463 4.463 4.487 -0.024 RESID 60 (D): C 175.279 175.279 176.126 -0.847 RESID 60 (D): CA 56.072 56.072 55.699 0.373 RESID 60 (D): CB 39.909 39.909 39.013 0.896 RESID 60 (D): H 7.900 7.900 7.657 0.243 RESID 61 (T): N 117.382 117.382 113.087 4.295 RESID 61 (T): HA 4.097 4.097 4.116 -0.019 RESID 61 (T): C 174.966 174.966 174.565 0.401 RESID 61 (T): CA 67.141 67.141 65.826 1.315 RESID 61 (T): CB 68.143 68.143 69.546 -1.403 RESID 61 (T): H 8.776 8.776 8.218 0.558 RESID 62 (L): N 118.406 118.406 119.214 -0.808 RESID 62 (L): HA 5.163 5.163 5.153 0.010 RESID 62 (L): C 175.122 175.122 175.093 0.029 RESID 62 (L): CA 51.841 51.841 53.144 -1.303 RESID 62 (L): CB 45.465 45.465 45.938 -0.473 RESID 62 (L): H 7.653 7.653 7.668 -0.015 RESID 63 (L): N 119.075 119.075 120.020 -0.945 RESID 63 (L): HA 4.650 4.650 4.755 -0.105 RESID 63 (L): C 175.904 175.904 175.770 0.134 RESID 63 (L): CA 53.024 53.024 53.666 -0.642 RESID 63 (L): CB 44.041 44.041 44.293 -0.252 RESID 63 (L): H 9.145 9.145 8.505 0.640 RESID 64 (Q): N 123.978 123.978 125.206 -1.228 RESID 64 (Q): HA 4.576 4.576 4.461 0.115 RESID 64 (Q): C 175.435 175.435 175.649 -0.214 RESID 64 (Q): CA 55.026 55.026 55.632 -0.606 RESID 64 (Q): CB 29.256 29.256 28.961 0.295 RESID 64 (Q): H 8.995 8.995 8.900 0.095 RESID 65 (V): N 126.750 126.750 130.112 -3.362 RESID 65 (V): HA 4.025 4.025 4.032 -0.007 RESID 65 (V): C 175.747 175.747 175.009 0.738 RESID 65 (V): CA 61.920 61.920 62.416 -0.496 RESID 65 (V): CB 32.502 32.502 30.169 2.333 RESID 65 (V): H 8.520 8.520 8.834 -0.314 RESID 66 (K): N 124.150 124.150 123.125 1.025 RESID 66 (K): HA 4.212 4.212 3.997 0.215 RESID 66 (K): C 176.607 176.607 176.168 0.439 RESID 66 (K): CA 56.776 56.776 57.298 -0.522 RESID 66 (K): CB 33.019 33.019 31.771 1.248 RESID 66 (K): H 8.311 8.311 7.910 0.401 RESID 67 (G): N 109.952 109.952 105.644 4.308 RESID 67 (G): C 173.716 173.716 174.282 -0.566 RESID 67 (G): CA 44.902 44.902 44.967 -0.065 RESID 67 (G): H 8.401 8.401 8.605 -0.204 RESID 68 (T): N 111.619 111.619 115.988 -4.369 RESID 68 (T): HA 4.399 4.399 4.131 0.268 RESID 68 (T): C 175.279 175.279 176.049 -0.770 RESID 68 (T): CA 61.243 61.243 64.536 -3.293 RESID 68 (T): CB 69.860 69.860 68.637 1.223 RESID 68 (T): H 8.032 8.032 7.561 0.471 RESID 69 (G): N 111.951 111.951 109.183 2.768 RESID 69 (G): C 174.572 174.572 173.483 1.089 RESID 69 (G): CA 45.580 45.580 44.096 1.484 RESID 69 (G): H 8.581 8.581 7.962 0.619 RESID 70 (A): HA 4.302 4.302 3.708 0.594 RESID 70 (A): C 177.774 177.774 177.735 0.039 RESID 70 (A): CA 53.061 53.061 54.858 -1.797 RESID 70 (A): CB 18.921 18.921 16.963 1.958 RESID 71 (N): N 115.782 115.782 120.542 -4.760 RESID 71 (N): HA 4.880 4.880 4.651 0.229 RESID 71 (N): C 174.966 174.966 175.713 -0.747 RESID 71 (N): CA 52.744 52.744 53.881 -1.137 RESID 71 (N): CB 39.217 39.217 39.838 -0.621 RESID 71 (N): H 8.151 8.151 8.370 -0.219 RESID 72 (G): N 107.783 107.783 105.202 2.581 RESID 72 (G): C 172.700 172.700 171.609 1.091 RESID 72 (G): CA 44.902 44.902 44.665 0.237 RESID 72 (G): H 8.051 8.051 7.461 0.590 RESID 73 (S): N 114.063 114.063 115.829 -1.766 RESID 73 (S): HA 4.484 4.484 4.860 -0.376 RESID 73 (S): C 172.480 172.480 172.788 -0.308 RESID 73 (S): CA 56.717 56.717 56.872 -0.155 RESID 73 (S): CB 65.043 65.043 64.237 0.806 RESID 73 (S): H 7.761 7.761 7.656 0.105 RESID 74 (F): N 119.449 119.449 124.569 -5.120 RESID 74 (F): HA 5.482 5.482 5.805 -0.323 RESID 74 (F): C 174.185 174.185 175.892 -1.707 RESID 74 (F): CA 57.461 57.461 55.945 1.516 RESID 74 (F): CB 43.011 43.011 42.408 0.603 RESID 74 (F): H 8.489 8.489 8.823 -0.334 RESID 75 (K): N 119.294 119.294 119.780 -0.486 RESID 75 (K): HA 4.959 4.959 4.795 0.164 RESID 75 (K): C 175.669 175.669 174.342 1.327 RESID 75 (K): CA 53.404 53.404 54.541 -1.137 RESID 75 (K): CB 37.239 37.239 35.997 1.242 RESID 75 (K): H 8.894 8.894 8.296 0.598 RESID 76 (L): N 121.201 121.201 121.398 -0.197 RESID 76 (L): HA 4.372 4.372 4.338 0.034 RESID 76 (L): C 177.075 177.075 177.166 -0.091 RESID 76 (L): CA 55.778 55.778 55.153 0.625 RESID 76 (L): CB 41.641 41.641 42.322 -0.681 RESID 76 (L): H 9.023 9.023 8.614 0.409 RESID 77 (N): N 120.222 120.222 123.147 -2.925 RESID 77 (N): HA 4.673 4.673 4.717 -0.044 RESID 77 (N): C 175.669 175.669 176.320 -0.651 RESID 77 (N): CA 51.802 51.802 53.008 -1.206 RESID 77 (N): CB 37.863 37.863 38.027 -0.164 RESID 77 (N): H 8.333 8.333 8.349 -0.016 RESID 78 (R): N 125.225 125.225 126.223 -0.998 RESID 78 (R): HA 4.213 4.213 4.160 0.053 RESID 78 (R): C 176.607 176.607 177.081 -0.474 RESID 78 (R): CA 57.376 57.376 58.116 -0.740 RESID 78 (R): CB 30.041 30.041 30.514 -0.473 RESID 78 (R): H 8.373 8.373 8.063 0.310 RESID 79 (K): N 119.831 119.831 117.989 1.842 RESID 79 (K): HA 4.205 4.205 4.496 -0.291 RESID 79 (K): C 177.075 177.075 176.441 0.634 RESID 79 (K): CA 57.143 57.143 55.648 1.495 RESID 79 (K): CB 32.341 32.341 30.994 1.347 RESID 79 (K): H 8.095 8.095 7.975 0.120 RESID 80 (K): N 119.767 119.767 121.346 -1.579 RESID 80 (K): HA 4.304 4.304 4.061 0.243 RESID 80 (K): C 176.607 176.607 177.280 -0.673 RESID 80 (K): CA 56.085 56.085 58.013 -1.927 RESID 80 (K): CB 33.017 33.017 31.711 1.306 RESID 80 (K): H 7.671 7.671 7.843 -0.172 RESID 81 (L): N 121.868 121.868 118.520 3.348 RESID 81 (L): HA 4.357 4.357 4.117 0.240 RESID 81 (L): C 177.214 177.214 178.785 -1.571 RESID 81 (L): CA 55.371 55.371 56.867 -1.496 RESID 81 (L): CB 42.487 42.487 41.975 0.512 RESID 81 (L): H 7.996 7.996 7.980 0.016 RESID 82 (E): N 120.499 120.499 116.463 4.036 RESID 82 (E): HA 4.342 4.342 4.343 -0.001 RESID 82 (E): C 175.875 175.875 177.043 -1.168 RESID 82 (E): CA 56.331 56.331 56.511 -0.180 RESID 82 (E): CB 30.322 30.322 30.641 -0.319 RESID 82 (E): H 8.262 8.262 7.911 0.351 N HA C CA CB H RESID 4 (Q): 1.500 -0.065 -1.435 -0.349 -0.643 0.023 RESID 5 (P): ----- -0.656 ----- 1.598 1.044 ----- RESID 6 (G): ----- ----- 1.049 1.090 ----- ----- RESID 7 (K): -5.400 0.215 1.710 -0.321 -0.099 -0.901 RESID 8 (Y): 0.259 -0.294 -0.292 2.736 0.319 -0.111 RESID 9 (S): 1.038 0.065 -0.656 -0.234 -0.317 -0.266 RESID 10 (Q): -0.671 -0.083 -0.742 0.549 -0.516 -0.085 RESID 11 (L): -1.354 0.177 1.404 -0.142 -0.029 -0.158 RESID 12 (V): 3.598 -0.208 -1.111 1.484 -0.247 0.604 RESID 13 (V): -1.054 -0.160 -0.570 1.003 0.534 0.199 RESID 14 (E): -1.445 -0.057 0.237 -0.442 0.284 0.713 RESID 15 (T): -0.803 -0.188 -1.152 0.708 -0.830 0.242 RESID 16 (I): 1.108 -0.225 1.705 1.606 0.762 0.446 RESID 17 (R): 0.112 -0.080 0.260 0.451 0.238 0.959 RESID 18 (R): 0.959 -0.134 -0.133 1.153 0.227 0.303 RESID 19 (L): 1.158 -0.083 1.789 1.153 -0.002 0.190 RESID 20 (G): 0.002 ----- 0.020 2.408 ----- -0.347 RESID 21 (E): -1.261 -0.104 2.804 0.811 -0.462 0.610 RESID 22 (R): ----- -0.463 1.045 3.655 -0.203 ----- RESID 23 (N): -5.278 0.511 0.157 -1.535 0.251 -0.299 RESID 24 (G): -1.226 ----- -0.745 -0.031 ----- -0.685 RESID 25 (S): -1.873 0.555 -0.285 0.353 0.967 0.213 RESID 26 (S): 0.829 -0.034 -1.083 -1.809 1.228 0.315 RESID 27 (L): -3.835 -0.052 -0.097 0.837 -1.062 0.047 RESID 28 (A): -0.592 0.151 1.123 0.683 0.046 0.212 RESID 29 (K): 0.453 -0.084 0.034 0.552 0.311 0.239 RESID 30 (I): -0.036 -0.224 0.084 0.400 0.404 0.397 RESID 31 (Y): -1.371 -0.093 -1.667 -1.046 -0.372 1.201 RESID 32 (T): -1.428 -0.668 -0.152 1.031 0.125 0.282 RESID 33 (E): -2.482 -0.170 0.901 -0.851 0.807 -0.581 RESID 34 (A): 1.698 -0.164 -1.195 0.154 -0.059 1.641 RESID 35 (K): -3.497 -0.356 -1.478 -0.972 -0.775 -0.093 RESID 36 (K): -0.239 -0.155 0.673 -0.240 0.220 -0.467 RESID 37 (V): 3.109 0.122 1.062 -0.008 0.244 0.230 RESID 38 (P): ----- -0.125 0.104 1.018 -0.132 ----- RESID 39 (W): -6.356 -0.029 0.560 -0.989 0.074 -1.114 RESID 40 (F): 0.457 -0.456 0.435 1.724 0.273 0.276 RESID 41 (D): -0.655 0.060 -0.242 -0.405 -0.510 -1.143 RESID 42 (Q): 0.950 -0.219 2.350 0.823 -0.481 0.266 RESID 43 (Q): 0.618 -0.043 0.300 1.682 -0.049 0.730 RESID 44 (N): -2.910 0.187 -1.213 -1.044 2.362 -0.150 RESID 45 (G): 0.528 ----- -0.331 1.656 ----- 0.134 RESID 46 (R): 0.795 -0.458 -0.090 1.418 -0.244 0.565 RESID 47 (T): -0.148 -0.451 -0.892 -0.541 -0.540 -0.192 RESID 48 (Y): -0.190 0.165 1.948 -1.756 -1.893 0.018 RESID 49 (L): 0.337 -0.137 -1.194 0.816 0.270 0.383 RESID 50 (K): -0.074 -0.117 -0.208 1.236 -0.111 0.055 RESID 51 (Y): -0.462 -0.048 1.164 -0.927 -1.622 -0.015 RESID 52 (S): 1.038 0.002 -1.154 1.096 0.201 0.354 RESID 53 (I): -1.626 -0.268 -0.775 0.600 0.153 0.058 RESID 54 (K): -2.362 0.056 0.102 0.518 0.015 0.152 RESID 55 (A): -0.385 -0.037 0.073 -0.048 -0.350 -0.259 RESID 56 (L): 0.916 0.359 0.939 -1.191 0.698 0.252 RESID 57 (V): 3.052 0.381 2.112 -0.912 0.292 0.404 RESID 58 (Q): 1.581 -0.028 -0.374 0.596 -0.680 0.278 RESID 59 (N): -1.889 -0.005 1.070 -2.160 -1.406 -0.199 RESID 60 (D): -2.268 -0.024 -0.847 0.373 0.896 0.243 RESID 61 (T): 4.295 -0.019 0.401 1.315 -1.403 0.558 RESID 62 (L): -0.808 0.010 0.029 -1.303 -0.473 -0.015 RESID 63 (L): -0.945 -0.105 0.134 -0.642 -0.252 0.640 RESID 64 (Q): -1.228 0.115 -0.214 -0.606 0.295 0.095 RESID 65 (V): -3.362 -0.007 0.738 -0.496 2.333 -0.314 RESID 66 (K): 1.025 0.215 0.439 -0.522 1.248 0.401 RESID 67 (G): 4.308 ----- -0.566 -0.065 ----- -0.204 RESID 68 (T): -4.369 0.268 -0.770 -3.293 1.223 0.471 RESID 69 (G): 2.768 ----- 1.089 1.484 ----- 0.619 RESID 70 (A): ----- 0.594 0.039 -1.797 1.958 ----- RESID 71 (N): -4.760 0.229 -0.747 -1.137 -0.621 -0.219 RESID 72 (G): 2.581 ----- 1.091 0.237 ----- 0.590 RESID 73 (S): -1.766 -0.376 -0.308 -0.155 0.806 0.105 RESID 74 (F): -5.120 -0.323 -1.707 1.516 0.603 -0.334 RESID 75 (K): -0.486 0.164 1.327 -1.137 1.242 0.598 RESID 76 (L): -0.197 0.034 -0.091 0.625 -0.681 0.409 RESID 77 (N): -2.925 -0.044 -0.651 -1.206 -0.164 -0.016 RESID 78 (R): -0.998 0.053 -0.474 -0.740 -0.473 0.310 RESID 79 (K): 1.842 -0.291 0.634 1.495 1.347 0.120 RESID 80 (K): -1.579 0.243 -0.673 -1.927 1.306 -0.172 RESID 81 (L): 3.348 0.240 -1.571 -1.496 0.512 0.016 RESID 82 (E): 4.036 -0.001 -1.168 -0.180 -0.319 0.351 DATA CS_STAT_INFO N RMS: 2.338 ppm Count: 74 Average Difference: 0.425 +/- 2.314 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 87 Average Difference: 0.028 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 1.004 ppm Count: 79 Average Difference: -0.065 +/- 1.008 ppm DATA CS_STAT_INFO CA RMS: 1.222 ppm Count: 80 Average Difference: -0.116 +/- 1.225 ppm DATA CS_STAT_INFO CB RMS: 0.816 ppm Count: 73 Average Difference: -0.115 +/- 0.813 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 74 Average Difference: -0.138 +/- 0.459 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.270 4.270 4.641 -0.371 RESID 3 (M): C 175.362 175.362 174.934 0.428 RESID 3 (M): CA 55.318 55.318 55.755 -0.437 RESID 3 (M): CB 32.724 32.724 33.720 -0.996 RESID 4 (Q): N 122.983 122.983 119.780 3.203 RESID 4 (Q): HA 4.563 4.563 4.831 -0.268 RESID 4 (Q): C 173.835 173.835 173.297 0.538 RESID 4 (Q): CA 53.521 53.521 54.295 -0.774 RESID 4 (Q): CB 28.765 28.765 28.380 0.385 RESID 4 (Q): H 8.267 8.267 7.958 0.309 RESID 5 (P): HA 3.968 3.968 4.594 -0.626 RESID 5 (P): CA 63.992 63.992 62.878 1.114 RESID 5 (P): CB 31.696 31.696 32.120 -0.424 RESID 6 (G): C 175.512 175.512 174.017 1.495 RESID 6 (G): CA 46.036 46.036 45.724 0.312 RESID 7 (K): N 121.187 121.187 121.909 -0.722 RESID 7 (K): HA 4.152 4.152 4.205 -0.053 RESID 7 (K): C 179.107 179.107 177.187 1.920 RESID 7 (K): CA 57.955 57.955 58.001 -0.046 RESID 7 (K): CB 31.641 31.641 32.323 -0.682 RESID 7 (K): H 7.788 7.788 8.277 -0.489 RESID 8 (Y): N 119.428 119.428 117.656 1.772 RESID 8 (Y): HA 4.302 4.302 4.620 -0.318 RESID 8 (Y): C 177.544 177.544 177.983 -0.439 RESID 8 (Y): CA 63.600 63.600 61.098 2.502 RESID 8 (Y): CB 38.170 38.170 38.025 0.145 RESID 8 (Y): H 8.197 8.197 8.477 -0.280 RESID 9 (S): N 116.845 116.845 115.290 1.555 RESID 9 (S): HA 4.241 4.241 4.209 0.032 RESID 9 (S): C 175.982 175.982 176.633 -0.651 RESID 9 (S): CA 62.258 62.258 62.189 0.069 RESID 9 (S): CB 62.254 62.254 62.806 -0.552 RESID 9 (S): H 8.279 8.279 8.121 0.158 RESID 10 (Q): N 120.862 120.862 122.157 -1.295 RESID 10 (Q): HA 4.086 4.086 4.090 -0.004 RESID 10 (Q): C 177.779 177.779 178.486 -0.707 RESID 10 (Q): CA 58.742 58.742 58.737 0.005 RESID 10 (Q): CB 27.900 27.900 28.524 -0.624 RESID 10 (Q): H 7.765 7.765 7.554 0.211 RESID 11 (L): N 119.752 119.752 121.058 -1.306 RESID 11 (L): HA 4.394 4.394 4.162 0.232 RESID 11 (L): C 180.357 180.357 178.540 1.817 RESID 11 (L): CA 57.715 57.715 58.100 -0.385 RESID 11 (L): CB 41.938 41.938 41.959 -0.021 RESID 11 (L): H 7.805 7.805 8.264 -0.459 RESID 12 (V): N 122.619 122.619 118.879 3.740 RESID 12 (V): HA 3.331 3.331 3.565 -0.234 RESID 12 (V): C 176.841 176.841 178.021 -1.180 RESID 12 (V): CA 68.417 68.417 67.094 1.323 RESID 12 (V): CB 31.319 31.319 31.659 -0.340 RESID 12 (V): H 8.355 8.355 7.640 0.715 RESID 13 (V): N 118.472 118.472 119.649 -1.177 RESID 13 (V): HA 3.394 3.394 3.608 -0.214 RESID 13 (V): C 177.622 177.622 178.426 -0.804 RESID 13 (V): CA 67.767 67.767 67.112 0.655 RESID 13 (V): CB 31.904 31.904 31.307 0.597 RESID 13 (V): H 7.636 7.636 7.797 -0.161 RESID 14 (E): N 117.137 117.137 118.933 -1.796 RESID 14 (E): HA 4.074 4.074 4.133 -0.059 RESID 14 (E): C 179.576 179.576 179.280 0.296 RESID 14 (E): CA 58.829 58.829 59.570 -0.741 RESID 14 (E): CB 29.400 29.400 29.212 0.188 RESID 14 (E): H 8.642 8.642 8.272 0.370 RESID 15 (T): N 116.678 116.678 117.589 -0.911 RESID 15 (T): HA 3.859 3.859 4.065 -0.206 RESID 15 (T): C 175.669 175.669 176.623 -0.954 RESID 15 (T): CA 67.743 67.743 67.481 0.262 RESID 15 (T): CB 67.761 67.761 68.574 -0.813 RESID 15 (T): H 8.354 8.354 8.021 0.333 RESID 16 (I): N 121.241 121.241 121.150 0.091 RESID 16 (I): HA 3.504 3.504 3.698 -0.194 RESID 16 (I): C 179.576 179.576 177.637 1.939 RESID 16 (I): CA 66.854 66.854 65.443 1.411 RESID 16 (I): CB 38.208 38.208 37.573 0.635 RESID 16 (I): H 8.342 8.342 8.191 0.151 RESID 17 (R): N 120.540 120.540 120.392 0.148 RESID 17 (R): HA 3.982 3.982 4.007 -0.025 RESID 17 (R): C 178.482 178.482 178.348 0.134 RESID 17 (R): CA 59.527 59.527 59.297 0.230 RESID 17 (R): CB 30.302 30.302 30.069 0.233 RESID 17 (R): H 8.496 8.496 7.630 0.866 RESID 18 (R): N 118.955 118.955 117.081 1.874 RESID 18 (R): HA 3.990 3.990 4.162 -0.172 RESID 18 (R): C 178.794 178.794 178.812 -0.018 RESID 18 (R): CA 59.015 59.015 57.673 1.342 RESID 18 (R): CB 30.111 30.111 30.072 0.039 RESID 18 (R): H 8.257 8.257 7.937 0.320 RESID 19 (L): N 118.486 118.486 118.216 0.270 RESID 19 (L): HA 4.053 4.053 4.177 -0.124 RESID 19 (L): C 179.419 179.419 178.305 1.114 RESID 19 (L): CA 57.102 57.102 55.992 1.110 RESID 19 (L): CB 42.296 42.296 42.404 -0.108 RESID 19 (L): H 8.179 8.179 7.915 0.264 RESID 20 (G): N 104.303 104.303 105.635 -1.332 RESID 20 (G): C 175.200 175.200 174.998 0.202 RESID 20 (G): CA 47.485 47.485 45.379 2.106 RESID 20 (G): H 7.520 7.520 7.920 -0.400 RESID 21 (E): N 118.725 118.725 119.477 -0.752 RESID 21 (E): HA 4.220 4.220 4.170 0.050 RESID 21 (E): C 179.280 179.280 177.201 2.079 RESID 21 (E): CA 57.569 57.569 56.479 1.090 RESID 21 (E): CB 29.980 29.980 30.406 -0.426 RESID 21 (E): H 8.674 8.674 8.325 0.349 RESID 22 (R): HA 4.005 4.005 4.020 -0.015 RESID 22 (R): C 177.150 177.150 176.188 0.962 RESID 22 (R): CA 59.467 59.467 57.666 1.800 RESID 22 (R): CB 29.953 29.953 29.456 0.497 RESID 23 (N): N 114.707 114.707 117.858 -3.151 RESID 23 (N): HA 4.998 4.998 4.350 0.648 RESID 23 (N): C 174.888 174.888 174.416 0.472 RESID 23 (N): CA 51.900 51.900 54.197 -2.297 RESID 23 (N): CB 38.504 38.504 37.802 0.702 RESID 23 (N): H 8.662 8.662 8.985 -0.323 RESID 24 (G): N 104.147 104.147 103.695 0.452 RESID 24 (G): C 172.075 172.075 172.711 -0.636 RESID 24 (G): CA 44.700 44.700 44.767 -0.067 RESID 24 (G): H 7.130 7.130 7.659 -0.529 RESID 25 (S): N 113.134 113.134 116.099 -2.965 RESID 25 (S): HA 5.329 5.329 4.815 0.514 RESID 25 (S): C 173.716 173.716 175.178 -1.462 RESID 25 (S): CA 57.259 57.259 56.533 0.726 RESID 25 (S): CB 66.600 66.600 64.865 1.735 RESID 25 (S): H 8.661 8.661 8.394 0.267 RESID 26 (S): N 121.159 121.159 121.707 -0.548 RESID 26 (S): HA 4.962 4.962 4.511 0.451 RESID 26 (S): C 174.732 174.732 175.975 -1.243 RESID 26 (S): CA 56.600 56.600 58.131 -1.531 RESID 26 (S): CB 65.369 65.369 63.922 1.447 RESID 26 (S): H 8.841 8.841 8.794 0.047 RESID 27 (L): N 121.372 121.372 127.768 -6.396 RESID 27 (L): HA 4.105 4.105 4.268 -0.163 RESID 27 (L): C 177.935 177.935 177.618 0.317 RESID 27 (L): CA 58.827 58.827 57.888 0.939 RESID 27 (L): CB 40.941 40.941 42.017 -1.076 RESID 27 (L): H 9.303 9.303 8.279 1.024 RESID 28 (A): N 119.606 119.606 120.660 -1.054 RESID 28 (A): HA 4.162 4.162 4.079 0.083 RESID 28 (A): C 180.279 180.279 179.666 0.613 RESID 28 (A): CA 55.725 55.725 55.117 0.608 RESID 28 (A): CB 18.247 18.247 18.106 0.141 RESID 28 (A): H 8.509 8.509 7.817 0.692 RESID 29 (K): N 120.138 120.138 119.854 0.284 RESID 29 (K): HA 4.129 4.129 4.153 -0.024 RESID 29 (K): C 178.950 178.950 178.952 -0.002 RESID 29 (K): CA 58.585 58.585 58.203 0.382 RESID 29 (K): CB 32.483 32.483 31.939 0.544 RESID 29 (K): H 7.873 7.873 7.684 0.189 RESID 30 (I): N 119.535 119.535 120.027 -0.492 RESID 30 (I): HA 3.505 3.505 3.670 -0.165 RESID 30 (I): C 177.466 177.466 177.598 -0.132 RESID 30 (I): CA 65.361 65.361 65.550 -0.189 RESID 30 (I): CB 38.622 38.622 38.119 0.503 RESID 30 (I): H 8.505 8.505 8.137 0.368 RESID 31 (Y): N 119.439 119.439 120.703 -1.264 RESID 31 (Y): HA 3.968 3.968 4.039 -0.071 RESID 31 (Y): C 175.513 175.513 177.631 -2.118 RESID 31 (Y): CA 60.900 60.900 61.863 -0.963 RESID 31 (Y): CB 37.939 37.939 38.154 -0.215 RESID 31 (Y): H 9.231 9.231 8.166 1.065 RESID 32 (T): N 113.378 113.378 113.516 -0.138 RESID 32 (T): HA 3.314 3.314 3.740 -0.426 RESID 32 (T): C 175.435 175.435 176.375 -0.940 RESID 32 (T): CA 66.900 66.900 66.731 0.169 RESID 32 (T): CB 68.631 68.631 68.593 0.038 RESID 32 (T): H 7.936 7.936 7.960 -0.024 RESID 33 (E): N 117.565 117.565 118.332 -0.767 RESID 33 (E): HA 4.050 4.050 4.300 -0.250 RESID 33 (E): C 178.716 178.716 176.762 1.954 RESID 33 (E): CA 57.200 57.200 57.050 0.150 RESID 33 (E): CB 29.963 29.963 29.329 0.634 RESID 33 (E): H 7.359 7.359 7.670 -0.311 RESID 34 (A): N 124.323 124.323 120.943 3.380 RESID 34 (A): HA 3.629 3.629 4.264 -0.635 RESID 34 (A): C 177.232 177.232 178.042 -0.810 RESID 34 (A): CA 54.654 54.654 53.614 1.040 RESID 34 (A): CB 18.291 18.291 19.931 -1.640 RESID 34 (A): H 8.940 8.940 7.578 1.362 RESID 35 (K): N 110.920 110.920 116.219 -5.299 RESID 35 (K): HA 2.779 2.779 2.318 0.461 RESID 35 (K): C 176.060 176.060 176.646 -0.586 RESID 35 (K): CA 56.704 56.704 56.965 -0.262 RESID 35 (K): CB 30.798 30.798 31.243 -0.445 RESID 35 (K): H 7.277 7.277 7.379 -0.102 RESID 36 (K): N 116.850 116.850 118.051 -1.201 RESID 36 (K): HA 3.920 3.920 3.961 -0.041 RESID 36 (K): C 177.544 177.544 177.407 0.137 RESID 36 (K): CA 56.783 56.783 57.505 -0.722 RESID 36 (K): CB 33.044 33.044 32.238 0.806 RESID 36 (K): H 6.808 6.808 7.573 -0.765 RESID 37 (V): N 120.331 120.331 116.414 3.917 RESID 37 (V): HA 4.144 4.144 4.009 0.135 RESID 37 (V): C 177.134 177.134 176.107 1.027 RESID 37 (V): CA 60.228 60.228 60.166 0.062 RESID 37 (V): CB 31.061 31.061 30.425 0.636 RESID 37 (V): H 7.413 7.413 7.258 0.155 RESID 38 (P): HA 4.306 4.306 4.456 -0.150 RESID 38 (P): C 176.763 176.763 176.773 -0.010 RESID 38 (P): CA 65.420 65.420 64.438 0.982 RESID 38 (P): CB 31.961 31.961 32.068 -0.107 RESID 39 (W): N 110.211 110.211 116.748 -6.537 RESID 39 (W): HA 4.724 4.724 4.704 0.020 RESID 39 (W): C 176.216 176.216 175.820 0.396 RESID 39 (W): CA 53.500 53.500 54.689 -1.189 RESID 39 (W): CB 28.927 28.927 28.662 0.265 RESID 39 (W): H 6.356 6.356 7.534 -1.178 RESID 40 (F): N 124.624 124.624 123.958 0.666 RESID 40 (F): HA 3.696 3.696 4.254 -0.558 RESID 40 (F): C 174.966 174.966 174.782 0.184 RESID 40 (F): CA 60.208 60.208 58.758 1.450 RESID 40 (F): CB 39.778 39.778 39.317 0.461 RESID 40 (F): H 7.282 7.282 6.892 0.390 RESID 41 (D): N 127.204 127.204 128.291 -1.087 RESID 41 (D): HA 4.642 4.642 4.716 -0.074 RESID 41 (D): C 175.904 175.904 176.507 -0.603 RESID 41 (D): CA 53.329 53.329 53.202 0.127 RESID 41 (D): CB 41.280 41.280 42.250 -0.970 RESID 41 (D): H 7.038 7.038 8.233 -1.195 RESID 42 (Q): N 125.531 125.531 124.306 1.225 RESID 42 (Q): HA 4.177 4.177 4.472 -0.295 RESID 42 (Q): C 178.169 178.169 176.838 1.331 RESID 42 (Q): CA 57.959 57.959 57.333 0.626 RESID 42 (Q): CB 27.522 27.522 28.640 -1.118 RESID 42 (Q): H 9.072 9.072 8.833 0.239 RESID 43 (Q): N 118.221 118.221 117.690 0.531 RESID 43 (Q): HA 4.327 4.327 4.383 -0.056 RESID 43 (Q): C 177.154 177.154 177.102 0.052 RESID 43 (Q): CA 58.141 58.141 57.075 1.066 RESID 43 (Q): CB 29.254 29.254 29.296 -0.042 RESID 43 (Q): H 8.356 8.356 7.826 0.530 RESID 44 (N): N 115.402 115.402 115.358 0.044 RESID 44 (N): HA 4.731 4.731 4.646 0.085 RESID 44 (N): C 175.200 175.200 175.645 -0.445 RESID 44 (N): CA 52.600 52.600 52.738 -0.138 RESID 44 (N): CB 41.059 41.059 40.225 0.834 RESID 44 (N): H 8.163 8.163 8.041 0.122 RESID 45 (G): N 109.680 109.680 110.103 -0.423 RESID 45 (G): C 175.200 175.200 175.354 -0.154 RESID 45 (G): CA 48.200 48.200 46.221 1.979 RESID 45 (G): H 8.094 8.094 7.936 0.158 RESID 46 (R): N 121.367 121.367 120.646 0.721 RESID 46 (R): HA 3.889 3.889 4.363 -0.474 RESID 46 (R): C 178.091 178.091 177.932 0.159 RESID 46 (R): CA 60.870 60.870 59.590 1.280 RESID 46 (R): CB 29.283 29.283 29.618 -0.335 RESID 46 (R): H 8.893 8.893 8.318 0.575 RESID 47 (T): N 116.630 116.630 115.856 0.774 RESID 47 (T): HA 3.668 3.668 4.144 -0.475 RESID 47 (T): C 176.060 176.060 176.918 -0.858 RESID 47 (T): CA 66.345 66.345 66.995 -0.650 RESID 47 (T): CB 67.794 67.794 68.238 -0.444 RESID 47 (T): H 7.397 7.397 7.490 -0.093 RESID 48 (Y): N 120.826 120.826 120.978 -0.152 RESID 48 (Y): HA 4.413 4.413 4.293 0.120 RESID 48 (Y): C 180.279 180.279 177.926 2.353 RESID 48 (Y): CA 57.920 57.920 59.130 -1.210 RESID 48 (Y): CB 35.100 35.100 36.868 -1.768 RESID 48 (Y): H 7.529 7.529 7.596 -0.067 RESID 49 (L): N 120.670 120.670 120.103 0.567 RESID 49 (L): HA 4.063 4.063 4.023 0.040 RESID 49 (L): C 178.091 178.091 178.883 -0.792 RESID 49 (L): CA 58.259 58.259 57.839 0.420 RESID 49 (L): CB 42.259 42.259 41.683 0.576 RESID 49 (L): H 8.847 8.847 8.408 0.439 RESID 50 (K): N 119.596 119.596 119.826 -0.230 RESID 50 (K): HA 3.770 3.770 3.763 0.007 RESID 50 (K): C 179.263 179.263 179.120 0.143 RESID 50 (K): CA 60.637 60.637 59.653 0.984 RESID 50 (K): CB 31.998 31.998 32.222 -0.224 RESID 50 (K): H 8.001 8.001 7.655 0.346 RESID 51 (Y): N 118.606 118.606 117.800 0.806 RESID 51 (Y): HA 4.299 4.299 4.355 -0.056 RESID 51 (Y): C 179.107 179.107 178.301 0.806 RESID 51 (Y): CA 60.238 60.238 61.332 -1.094 RESID 51 (Y): CB 37.337 37.337 38.576 -1.239 RESID 51 (Y): H 8.274 8.274 8.254 0.020 RESID 52 (S): N 117.699 117.699 117.231 0.468 RESID 52 (S): HA 4.227 4.227 4.178 0.049 RESID 52 (S): C 175.669 175.669 176.793 -1.124 RESID 52 (S): CA 63.312 63.312 62.468 0.844 RESID 52 (S): CB 63.520 63.520 63.109 0.411 RESID 52 (S): H 8.303 8.303 8.064 0.239 RESID 53 (I): N 121.571 121.571 122.456 -0.885 RESID 53 (I): HA 3.281 3.281 3.512 -0.231 RESID 53 (I): C 176.685 176.685 177.110 -0.425 RESID 53 (I): CA 66.039 66.039 65.527 0.512 RESID 53 (I): CB 37.522 37.522 37.511 0.011 RESID 53 (I): H 8.543 8.543 8.318 0.225 RESID 54 (K): N 117.799 117.799 119.991 -2.192 RESID 54 (K): HA 3.877 3.877 3.887 -0.010 RESID 54 (K): C 179.107 179.107 178.929 0.178 RESID 54 (K): CA 59.852 59.852 59.629 0.223 RESID 54 (K): CB 32.014 32.014 32.374 -0.360 RESID 54 (K): H 7.572 7.572 7.591 -0.019 RESID 55 (A): N 121.284 121.284 121.420 -0.136 RESID 55 (A): HA 4.115 4.115 4.197 -0.082 RESID 55 (A): C 180.201 180.201 180.001 0.200 RESID 55 (A): CA 54.997 54.997 54.928 0.069 RESID 55 (A): CB 17.920 17.920 18.320 -0.400 RESID 55 (A): H 7.669 7.669 8.109 -0.440 RESID 56 (L): N 119.236 119.236 118.516 0.720 RESID 56 (L): HA 4.420 4.420 4.108 0.312 RESID 56 (L): C 179.966 179.966 178.641 1.325 RESID 56 (L): CA 56.094 56.094 57.047 -0.953 RESID 56 (L): CB 42.361 42.361 41.860 0.501 RESID 56 (L): H 8.302 8.302 7.573 0.729 RESID 57 (V): N 122.357 122.357 119.555 2.802 RESID 57 (V): HA 4.367 4.367 3.986 0.381 RESID 57 (V): C 180.669 180.669 178.746 1.923 RESID 57 (V): CA 65.106 65.106 65.792 -0.686 RESID 57 (V): CB 32.006 32.006 31.623 0.383 RESID 57 (V): H 8.555 8.555 8.062 0.493 RESID 58 (Q): N 120.472 120.472 118.904 1.568 RESID 58 (Q): HA 4.125 4.125 4.115 0.010 RESID 58 (Q): C 177.154 177.154 177.073 0.081 RESID 58 (Q): CA 58.820 58.820 58.723 0.097 RESID 58 (Q): CB 28.200 28.200 28.788 -0.588 RESID 58 (Q): H 8.078 8.078 8.033 0.045 RESID 59 (N): N 114.176 114.176 116.653 -2.477 RESID 59 (N): HA 4.879 4.879 4.727 0.152 RESID 59 (N): C 175.122 175.122 175.104 0.018 RESID 59 (N): CA 51.580 51.580 53.850 -2.270 RESID 59 (N): CB 37.696 37.696 39.152 -1.456 RESID 59 (N): H 7.704 7.704 7.765 -0.061 RESID 60 (D): N 113.376 113.376 115.581 -2.205 RESID 60 (D): HA 4.463 4.463 4.436 0.027 RESID 60 (D): C 175.279 175.279 176.546 -1.267 RESID 60 (D): CA 56.072 56.072 55.948 0.124 RESID 60 (D): CB 39.909 39.909 39.038 0.871 RESID 60 (D): H 7.900 7.900 7.651 0.249 RESID 61 (T): N 117.382 117.382 111.910 5.472 RESID 61 (T): HA 4.097 4.097 4.415 -0.318 RESID 61 (T): C 174.966 174.966 174.487 0.479 RESID 61 (T): CA 67.141 67.141 65.625 1.516 RESID 61 (T): CB 68.143 68.143 70.002 -1.859 RESID 61 (T): H 8.776 8.776 8.256 0.520 RESID 62 (L): N 118.406 118.406 119.229 -0.823 RESID 62 (L): HA 5.163 5.163 5.219 -0.056 RESID 62 (L): C 175.122 175.122 175.763 -0.641 RESID 62 (L): CA 51.841 51.841 53.276 -1.435 RESID 62 (L): CB 45.465 45.465 45.793 -0.328 RESID 62 (L): H 7.653 7.653 7.702 -0.049 RESID 63 (L): N 119.075 119.075 119.153 -0.078 RESID 63 (L): HA 4.650 4.650 4.839 -0.189 RESID 63 (L): C 175.904 175.904 175.464 0.440 RESID 63 (L): CA 53.024 53.024 53.724 -0.700 RESID 63 (L): CB 44.041 44.041 46.256 -2.215 RESID 63 (L): H 9.145 9.145 8.467 0.678 RESID 64 (Q): N 123.978 123.978 123.063 0.915 RESID 64 (Q): HA 4.576 4.576 4.764 -0.188 RESID 64 (Q): C 175.435 175.435 175.386 0.049 RESID 64 (Q): CA 55.026 55.026 55.371 -0.345 RESID 64 (Q): CB 29.256 29.256 29.253 0.003 RESID 64 (Q): H 8.995 8.995 8.786 0.209 RESID 65 (V): N 126.750 126.750 128.616 -1.866 RESID 65 (V): HA 4.025 4.025 4.252 -0.227 RESID 65 (V): C 175.747 175.747 175.267 0.480 RESID 65 (V): CA 61.920 61.920 61.192 0.728 RESID 65 (V): CB 32.502 32.502 31.202 1.300 RESID 65 (V): H 8.520 8.520 8.557 -0.037 RESID 66 (K): N 124.150 124.150 123.301 0.849 RESID 66 (K): HA 4.212 4.212 4.241 -0.029 RESID 66 (K): C 176.607 176.607 177.646 -1.039 RESID 66 (K): CA 56.776 56.776 57.380 -0.604 RESID 66 (K): CB 33.019 33.019 31.983 1.036 RESID 66 (K): H 8.311 8.311 8.138 0.173 RESID 67 (G): N 109.952 109.952 109.503 0.449 RESID 67 (G): C 173.716 173.716 174.640 -0.924 RESID 67 (G): CA 44.902 44.902 45.583 -0.681 RESID 67 (G): H 8.401 8.401 8.322 0.079 RESID 68 (T): N 111.619 111.619 117.639 -6.020 RESID 68 (T): HA 4.399 4.399 4.228 0.171 RESID 68 (T): C 175.279 175.279 174.620 0.659 RESID 68 (T): CA 61.243 61.243 62.147 -0.904 RESID 68 (T): CB 69.860 69.860 68.268 1.592 RESID 68 (T): H 8.032 8.032 7.502 0.530 RESID 69 (G): N 111.951 111.951 116.298 -4.347 RESID 69 (G): C 174.572 174.572 173.663 0.909 RESID 69 (G): CA 45.580 45.580 44.900 0.680 RESID 69 (G): H 8.581 8.581 8.301 0.280 RESID 70 (A): HA 4.302 4.302 4.370 -0.068 RESID 70 (A): C 177.774 177.774 176.854 0.920 RESID 70 (A): CA 53.061 53.061 52.807 0.254 RESID 70 (A): CB 18.921 18.921 18.398 0.523 RESID 71 (N): N 115.782 115.782 119.730 -3.948 RESID 71 (N): HA 4.880 4.880 4.724 0.156 RESID 71 (N): C 174.966 174.966 174.638 0.328 RESID 71 (N): CA 52.744 52.744 53.633 -0.889 RESID 71 (N): CB 39.217 39.217 39.506 -0.289 RESID 71 (N): H 8.151 8.151 8.325 -0.174 RESID 72 (G): N 107.783 107.783 110.537 -2.754 RESID 72 (G): C 172.700 172.700 171.974 0.726 RESID 72 (G): CA 44.902 44.902 45.262 -0.360 RESID 72 (G): H 8.051 8.051 8.028 0.023 RESID 73 (S): N 114.063 114.063 118.592 -4.529 RESID 73 (S): HA 4.484 4.484 4.721 -0.237 RESID 73 (S): C 172.480 172.480 172.744 -0.264 RESID 73 (S): CA 56.717 56.717 56.809 -0.092 RESID 73 (S): CB 65.043 65.043 65.277 -0.234 RESID 73 (S): H 7.761 7.761 7.573 0.188 RESID 74 (F): N 119.449 119.449 118.526 0.923 RESID 74 (F): HA 5.482 5.482 5.703 -0.221 RESID 74 (F): C 174.185 174.185 174.632 -0.447 RESID 74 (F): CA 57.461 57.461 56.855 0.606 RESID 74 (F): CB 43.011 43.011 43.623 -0.612 RESID 74 (F): H 8.489 8.489 8.643 -0.154 RESID 75 (K): N 119.294 119.294 120.301 -1.007 RESID 75 (K): HA 4.959 4.959 4.838 0.121 RESID 75 (K): C 175.669 175.669 174.802 0.867 RESID 75 (K): CA 53.404 53.404 54.562 -1.158 RESID 75 (K): CB 37.239 37.239 36.168 1.071 RESID 75 (K): H 8.894 8.894 8.760 0.134 RESID 76 (L): N 121.201 121.201 121.104 0.097 RESID 76 (L): HA 4.372 4.372 4.270 0.102 RESID 76 (L): C 177.075 177.075 176.920 0.155 RESID 76 (L): CA 55.778 55.778 55.990 -0.212 RESID 76 (L): CB 41.641 41.641 41.682 -0.041 RESID 76 (L): H 9.023 9.023 8.613 0.410 RESID 77 (N): N 120.222 120.222 122.440 -2.218 RESID 77 (N): HA 4.673 4.673 4.952 -0.279 RESID 77 (N): C 175.669 175.669 174.969 0.700 RESID 77 (N): CA 51.802 51.802 53.526 -1.724 RESID 77 (N): CB 37.863 37.863 40.781 -2.917 RESID 77 (N): H 8.333 8.333 8.811 -0.478 RESID 78 (R): N 125.225 125.225 119.715 5.510 RESID 78 (R): HA 4.213 4.213 4.565 -0.352 RESID 78 (R): C 176.607 176.607 175.389 1.218 RESID 78 (R): CA 57.376 57.376 55.270 2.107 RESID 78 (R): CB 30.041 30.041 32.456 -2.415 RESID 78 (R): H 8.373 8.373 7.749 0.624 RESID 79 (K): N 119.831 119.831 121.584 -1.753 RESID 79 (K): HA 4.205 4.205 4.301 -0.096 RESID 79 (K): C 177.075 177.075 176.809 0.266 RESID 79 (K): CA 57.143 57.143 55.920 1.223 RESID 79 (K): CB 32.341 32.341 31.445 0.896 RESID 79 (K): H 8.095 8.095 8.815 -0.720 RESID 80 (K): N 119.767 119.767 119.025 0.742 RESID 80 (K): HA 4.304 4.304 4.101 0.203 RESID 80 (K): C 176.607 176.607 177.172 -0.565 RESID 80 (K): CA 56.085 56.085 57.192 -1.107 RESID 80 (K): CB 33.017 33.017 31.671 1.346 RESID 80 (K): H 7.671 7.671 8.132 -0.461 RESID 81 (L): N 121.868 121.868 118.147 3.721 RESID 81 (L): HA 4.357 4.357 4.019 0.338 RESID 81 (L): C 177.214 177.214 177.171 0.043 RESID 81 (L): CA 55.371 55.371 57.204 -1.833 RESID 81 (L): CB 42.487 42.487 42.439 0.048 RESID 81 (L): H 7.996 7.996 7.870 0.126 RESID 82 (E): N 120.499 120.499 111.523 8.976 RESID 82 (E): HA 4.342 4.342 4.457 -0.115 RESID 82 (E): C 175.875 175.875 177.058 -1.183 RESID 82 (E): CA 56.331 56.331 56.073 0.258 RESID 82 (E): CB 30.322 30.322 31.460 -1.138 RESID 82 (E): H 8.262 8.262 7.782 0.480 N HA C CA CB H RESID 4 (Q): 3.203 -0.268 0.538 -0.774 0.385 0.309 RESID 5 (P): ----- -0.626 ----- 1.114 -0.424 ----- RESID 6 (G): ----- ----- 1.495 0.312 ----- ----- RESID 7 (K): -0.722 -0.053 1.920 -0.046 -0.682 -0.489 RESID 8 (Y): 1.772 -0.318 -0.439 2.502 0.145 -0.280 RESID 9 (S): 1.555 0.032 -0.651 0.069 -0.552 0.158 RESID 10 (Q): -1.295 -0.004 -0.707 0.005 -0.624 0.211 RESID 11 (L): -1.306 0.232 1.817 -0.385 -0.021 -0.459 RESID 12 (V): 3.740 -0.234 -1.180 1.323 -0.340 0.715 RESID 13 (V): -1.177 -0.214 -0.804 0.655 0.597 -0.161 RESID 14 (E): -1.796 -0.059 0.296 -0.741 0.188 0.370 RESID 15 (T): -0.911 -0.206 -0.954 0.262 -0.813 0.333 RESID 16 (I): 0.091 -0.194 1.939 1.411 0.635 0.151 RESID 17 (R): 0.148 -0.025 0.134 0.230 0.233 0.866 RESID 18 (R): 1.874 -0.172 -0.018 1.342 0.039 0.320 RESID 19 (L): 0.270 -0.124 1.114 1.110 -0.108 0.264 RESID 20 (G): -1.332 ----- 0.202 2.106 ----- -0.400 RESID 21 (E): -0.752 0.050 2.079 1.090 -0.426 0.349 RESID 22 (R): ----- -0.015 0.962 1.800 0.497 ----- RESID 23 (N): -3.151 0.648 0.472 -2.297 0.702 -0.323 RESID 24 (G): 0.452 ----- -0.636 -0.067 ----- -0.529 RESID 25 (S): -2.965 0.514 -1.462 0.726 1.735 0.267 RESID 26 (S): -0.548 0.451 -1.243 -1.531 1.447 0.047 RESID 27 (L): -6.396 -0.163 0.317 0.939 -1.076 1.024 RESID 28 (A): -1.054 0.083 0.613 0.608 0.141 0.692 RESID 29 (K): 0.284 -0.024 -0.002 0.382 0.544 0.189 RESID 30 (I): -0.492 -0.165 -0.132 -0.189 0.503 0.368 RESID 31 (Y): -1.264 -0.071 -2.118 -0.963 -0.215 1.065 RESID 32 (T): -0.138 -0.426 -0.940 0.169 0.038 -0.024 RESID 33 (E): -0.767 -0.250 1.954 0.150 0.634 -0.311 RESID 34 (A): 3.380 -0.635 -0.810 1.040 -1.640 1.362 RESID 35 (K): -5.299 0.461 -0.586 -0.262 -0.445 -0.102 RESID 36 (K): -1.201 -0.041 0.137 -0.722 0.806 -0.765 RESID 37 (V): 3.917 0.135 1.027 0.062 0.636 0.155 RESID 38 (P): ----- -0.150 -0.010 0.982 -0.107 ----- RESID 39 (W): -6.537 0.020 0.396 -1.189 0.265 -1.178 RESID 40 (F): 0.666 -0.558 0.184 1.450 0.461 0.390 RESID 41 (D): -1.087 -0.074 -0.603 0.127 -0.970 -1.195 RESID 42 (Q): 1.225 -0.295 1.331 0.626 -1.118 0.239 RESID 43 (Q): 0.531 -0.056 0.052 1.066 -0.042 0.530 RESID 44 (N): 0.044 0.085 -0.445 -0.138 0.834 0.122 RESID 45 (G): -0.423 ----- -0.154 1.979 ----- 0.158 RESID 46 (R): 0.721 -0.474 0.159 1.280 -0.335 0.575 RESID 47 (T): 0.774 -0.475 -0.858 -0.650 -0.444 -0.093 RESID 48 (Y): -0.152 0.120 2.353 -1.210 -1.768 -0.067 RESID 49 (L): 0.567 0.040 -0.792 0.420 0.576 0.439 RESID 50 (K): -0.230 0.007 0.143 0.984 -0.224 0.346 RESID 51 (Y): 0.806 -0.056 0.806 -1.094 -1.239 0.020 RESID 52 (S): 0.468 0.049 -1.124 0.844 0.411 0.239 RESID 53 (I): -0.885 -0.231 -0.425 0.512 0.011 0.225 RESID 54 (K): -2.192 -0.010 0.178 0.223 -0.360 -0.019 RESID 55 (A): -0.136 -0.082 0.200 0.069 -0.400 -0.440 RESID 56 (L): 0.720 0.312 1.325 -0.953 0.501 0.729 RESID 57 (V): 2.802 0.381 1.923 -0.686 0.383 0.493 RESID 58 (Q): 1.568 0.010 0.081 0.097 -0.588 0.045 RESID 59 (N): -2.477 0.152 0.018 -2.270 -1.456 -0.061 RESID 60 (D): -2.205 0.027 -1.267 0.124 0.871 0.249 RESID 61 (T): 5.472 -0.318 0.479 1.516 -1.859 0.520 RESID 62 (L): -0.823 -0.056 -0.641 -1.435 -0.328 -0.049 RESID 63 (L): -0.078 -0.189 0.440 -0.700 -2.215 0.678 RESID 64 (Q): 0.915 -0.188 0.049 -0.345 0.003 0.209 RESID 65 (V): -1.866 -0.227 0.480 0.728 1.300 -0.037 RESID 66 (K): 0.849 -0.029 -1.039 -0.604 1.036 0.173 RESID 67 (G): 0.449 ----- -0.924 -0.681 ----- 0.079 RESID 68 (T): -6.020 0.171 0.659 -0.904 1.592 0.530 RESID 69 (G): -4.347 ----- 0.909 0.680 ----- 0.280 RESID 70 (A): ----- -0.068 0.920 0.254 0.523 ----- RESID 71 (N): -3.948 0.156 0.328 -0.889 -0.289 -0.174 RESID 72 (G): -2.754 ----- 0.726 -0.360 ----- 0.023 RESID 73 (S): -4.529 -0.237 -0.264 -0.092 -0.234 0.188 RESID 74 (F): 0.923 -0.221 -0.447 0.606 -0.612 -0.154 RESID 75 (K): -1.007 0.121 0.867 -1.158 1.071 0.134 RESID 76 (L): 0.097 0.102 0.155 -0.212 -0.041 0.410 RESID 77 (N): -2.218 -0.279 0.700 -1.724 -2.917 -0.478 RESID 78 (R): 5.510 -0.352 1.218 2.107 -2.415 0.624 RESID 79 (K): -1.753 -0.096 0.266 1.223 0.896 -0.720 RESID 80 (K): 0.742 0.203 -0.565 -1.107 1.346 -0.461 RESID 81 (L): 3.721 0.338 0.043 -1.833 0.048 0.126 RESID 82 (E): 8.976 -0.115 -1.183 0.258 -1.138 0.480 DATA CS_STAT_INFO N RMS: 2.628 ppm Count: 74 Average Difference: 0.257 +/- 2.634 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 87 Average Difference: 0.025 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.938 ppm Count: 79 Average Difference: -0.144 +/- 0.933 ppm DATA CS_STAT_INFO CA RMS: 1.030 ppm Count: 80 Average Difference: -0.111 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 0.928 ppm Count: 73 Average Difference: 0.102 +/- 0.929 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 74 Average Difference: -0.128 +/- 0.461 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.270 4.270 4.452 -0.182 RESID 3 (M): C 175.362 175.362 175.806 -0.444 RESID 3 (M): CA 55.318 55.318 54.029 1.290 RESID 3 (M): CB 32.724 32.724 32.319 0.405 RESID 4 (Q): N 122.983 122.983 126.014 -3.031 RESID 4 (Q): HA 4.563 4.563 4.507 0.056 RESID 4 (Q): C 173.835 173.835 174.314 -0.479 RESID 4 (Q): CA 53.521 53.521 53.689 -0.168 RESID 4 (Q): CB 28.765 28.765 28.586 0.179 RESID 4 (Q): H 8.267 8.267 8.412 -0.145 RESID 5 (P): HA 3.968 3.968 4.405 -0.437 RESID 5 (P): CA 63.992 63.992 62.842 1.150 RESID 5 (P): CB 31.696 31.696 31.108 0.588 RESID 6 (G): C 175.512 175.512 175.153 0.359 RESID 6 (G): CA 46.036 46.036 44.602 1.434 RESID 7 (K): N 121.187 121.187 125.449 -4.262 RESID 7 (K): HA 4.152 4.152 3.958 0.194 RESID 7 (K): C 179.107 179.107 178.452 0.655 RESID 7 (K): CA 57.955 57.955 58.977 -1.022 RESID 7 (K): CB 31.641 31.641 32.258 -0.617 RESID 7 (K): H 7.788 7.788 8.682 -0.894 RESID 8 (Y): N 119.428 119.428 116.782 2.646 RESID 8 (Y): HA 4.302 4.302 4.632 -0.330 RESID 8 (Y): C 177.544 177.544 178.010 -0.466 RESID 8 (Y): CA 63.600 63.600 61.680 1.920 RESID 8 (Y): CB 38.170 38.170 37.971 0.199 RESID 8 (Y): H 8.197 8.197 8.854 -0.657 RESID 9 (S): N 116.845 116.845 115.307 1.538 RESID 9 (S): HA 4.241 4.241 4.204 0.037 RESID 9 (S): C 175.982 175.982 176.644 -0.662 RESID 9 (S): CA 62.258 62.258 61.336 0.923 RESID 9 (S): CB 62.254 62.254 62.503 -0.249 RESID 9 (S): H 8.279 8.279 8.468 -0.189 RESID 10 (Q): N 120.862 120.862 121.797 -0.935 RESID 10 (Q): HA 4.086 4.086 4.129 -0.043 RESID 10 (Q): C 177.779 177.779 178.536 -0.757 RESID 10 (Q): CA 58.742 58.742 58.305 0.437 RESID 10 (Q): CB 27.900 27.900 28.358 -0.458 RESID 10 (Q): H 7.765 7.765 8.137 -0.372 RESID 11 (L): N 119.752 119.752 121.675 -1.923 RESID 11 (L): HA 4.394 4.394 4.187 0.207 RESID 11 (L): C 180.357 180.357 179.315 1.042 RESID 11 (L): CA 57.715 57.715 57.671 0.044 RESID 11 (L): CB 41.938 41.938 41.933 0.005 RESID 11 (L): H 7.805 7.805 7.910 -0.105 RESID 12 (V): N 122.619 122.619 119.228 3.391 RESID 12 (V): HA 3.331 3.331 3.537 -0.206 RESID 12 (V): C 176.841 176.841 177.961 -1.120 RESID 12 (V): CA 68.417 68.417 67.081 1.337 RESID 12 (V): CB 31.319 31.319 31.636 -0.317 RESID 12 (V): H 8.355 8.355 8.061 0.294 RESID 13 (V): N 118.472 118.472 119.455 -0.983 RESID 13 (V): HA 3.394 3.394 3.609 -0.215 RESID 13 (V): C 177.622 177.622 178.163 -0.541 RESID 13 (V): CA 67.767 67.767 67.157 0.610 RESID 13 (V): CB 31.904 31.904 31.412 0.492 RESID 13 (V): H 7.636 7.636 7.559 0.077 RESID 14 (E): N 117.137 117.137 119.216 -2.079 RESID 14 (E): HA 4.074 4.074 4.068 0.006 RESID 14 (E): C 179.576 179.576 179.441 0.135 RESID 14 (E): CA 58.829 58.829 59.463 -0.634 RESID 14 (E): CB 29.400 29.400 29.370 0.029 RESID 14 (E): H 8.642 8.642 8.214 0.428 RESID 15 (T): N 116.678 116.678 117.480 -0.802 RESID 15 (T): HA 3.859 3.859 4.069 -0.210 RESID 15 (T): C 175.669 175.669 176.359 -0.690 RESID 15 (T): CA 67.743 67.743 67.254 0.489 RESID 15 (T): CB 67.761 67.761 68.835 -1.074 RESID 15 (T): H 8.354 8.354 7.998 0.356 RESID 16 (I): N 121.241 121.241 121.586 -0.345 RESID 16 (I): HA 3.504 3.504 3.760 -0.256 RESID 16 (I): C 179.576 179.576 177.640 1.936 RESID 16 (I): CA 66.854 66.854 65.338 1.516 RESID 16 (I): CB 38.208 38.208 37.607 0.601 RESID 16 (I): H 8.342 8.342 8.265 0.077 RESID 17 (R): N 120.540 120.540 119.706 0.834 RESID 17 (R): HA 3.982 3.982 3.957 0.025 RESID 17 (R): C 178.482 178.482 178.081 0.401 RESID 17 (R): CA 59.527 59.527 59.179 0.347 RESID 17 (R): CB 30.302 30.302 30.157 0.145 RESID 17 (R): H 8.496 8.496 7.764 0.732 RESID 18 (R): N 118.955 118.955 117.316 1.639 RESID 18 (R): HA 3.990 3.990 4.115 -0.125 RESID 18 (R): C 178.794 178.794 179.053 -0.259 RESID 18 (R): CA 59.015 59.015 57.985 1.030 RESID 18 (R): CB 30.111 30.111 30.112 -0.001 RESID 18 (R): H 8.257 8.257 7.803 0.454 RESID 19 (L): N 118.486 118.486 117.395 1.091 RESID 19 (L): HA 4.053 4.053 4.165 -0.112 RESID 19 (L): C 179.419 179.419 177.950 1.469 RESID 19 (L): CA 57.102 57.102 55.866 1.236 RESID 19 (L): CB 42.296 42.296 42.380 -0.084 RESID 19 (L): H 8.179 8.179 8.147 0.032 RESID 20 (G): N 104.303 104.303 106.531 -2.228 RESID 20 (G): C 175.200 175.200 175.070 0.130 RESID 20 (G): CA 47.485 47.485 45.465 2.020 RESID 20 (G): H 7.520 7.520 7.811 -0.291 RESID 21 (E): N 118.725 118.725 118.341 0.384 RESID 21 (E): HA 4.220 4.220 4.208 0.012 RESID 21 (E): C 179.280 179.280 176.298 2.982 RESID 21 (E): CA 57.569 57.569 56.395 1.174 RESID 21 (E): CB 29.980 29.980 30.175 -0.195 RESID 21 (E): H 8.674 8.674 7.577 1.097 RESID 22 (R): HA 4.005 4.005 4.500 -0.495 RESID 22 (R): C 177.150 177.150 176.028 1.122 RESID 22 (R): CA 59.467 59.467 56.108 3.359 RESID 22 (R): CB 29.953 29.953 31.021 -1.069 RESID 23 (N): N 114.707 114.707 116.182 -1.475 RESID 23 (N): HA 4.998 4.998 4.771 0.227 RESID 23 (N): C 174.888 174.888 174.144 0.744 RESID 23 (N): CA 51.900 51.900 53.785 -1.885 RESID 23 (N): CB 38.504 38.504 42.074 -3.570 RESID 23 (N): H 8.662 8.662 8.357 0.305 RESID 24 (G): N 104.147 104.147 108.528 -4.381 RESID 24 (G): C 172.075 172.075 172.833 -0.758 RESID 24 (G): CA 44.700 44.700 44.877 -0.177 RESID 24 (G): H 7.130 7.130 7.933 -0.803 RESID 25 (S): N 113.134 113.134 118.173 -5.039 RESID 25 (S): HA 5.329 5.329 4.875 0.454 RESID 25 (S): C 173.716 173.716 175.296 -1.580 RESID 25 (S): CA 57.259 57.259 56.644 0.615 RESID 25 (S): CB 66.600 66.600 64.956 1.645 RESID 25 (S): H 8.661 8.661 8.256 0.405 RESID 26 (S): N 121.159 121.159 120.857 0.302 RESID 26 (S): HA 4.962 4.962 4.551 0.411 RESID 26 (S): C 174.732 174.732 176.098 -1.366 RESID 26 (S): CA 56.600 56.600 58.058 -1.458 RESID 26 (S): CB 65.369 65.369 63.963 1.406 RESID 26 (S): H 8.841 8.841 8.564 0.277 RESID 27 (L): N 121.372 121.372 124.637 -3.265 RESID 27 (L): HA 4.105 4.105 4.205 -0.100 RESID 27 (L): C 177.935 177.935 178.132 -0.197 RESID 27 (L): CA 58.827 58.827 57.870 0.957 RESID 27 (L): CB 40.941 40.941 41.892 -0.951 RESID 27 (L): H 9.303 9.303 8.415 0.888 RESID 28 (A): N 119.606 119.606 120.362 -0.756 RESID 28 (A): HA 4.162 4.162 4.046 0.116 RESID 28 (A): C 180.279 180.279 179.251 1.028 RESID 28 (A): CA 55.725 55.725 55.182 0.543 RESID 28 (A): CB 18.247 18.247 18.086 0.161 RESID 28 (A): H 8.509 8.509 8.320 0.189 RESID 29 (K): N 120.138 120.138 119.908 0.230 RESID 29 (K): HA 4.129 4.129 4.169 -0.040 RESID 29 (K): C 178.950 178.950 178.923 0.027 RESID 29 (K): CA 58.585 58.585 58.328 0.257 RESID 29 (K): CB 32.483 32.483 32.089 0.394 RESID 29 (K): H 7.873 7.873 7.422 0.451 RESID 30 (I): N 119.535 119.535 119.690 -0.155 RESID 30 (I): HA 3.505 3.505 3.680 -0.175 RESID 30 (I): C 177.466 177.466 177.565 -0.099 RESID 30 (I): CA 65.361 65.361 65.508 -0.147 RESID 30 (I): CB 38.622 38.622 38.171 0.451 RESID 30 (I): H 8.505 8.505 8.354 0.151 RESID 31 (Y): N 119.439 119.439 120.864 -1.425 RESID 31 (Y): HA 3.968 3.968 4.065 -0.097 RESID 31 (Y): C 175.513 175.513 177.270 -1.757 RESID 31 (Y): CA 60.900 60.900 62.214 -1.314 RESID 31 (Y): CB 37.939 37.939 38.304 -0.365 RESID 31 (Y): H 9.231 9.231 8.186 1.045 RESID 32 (T): N 113.378 113.378 113.826 -0.448 RESID 32 (T): HA 3.314 3.314 3.821 -0.507 RESID 32 (T): C 175.435 175.435 175.693 -0.258 RESID 32 (T): CA 66.900 66.900 67.083 -0.183 RESID 32 (T): CB 68.631 68.631 68.393 0.238 RESID 32 (T): H 7.936 7.936 7.748 0.188 RESID 33 (E): N 117.565 117.565 119.149 -1.584 RESID 33 (E): HA 4.050 4.050 4.145 -0.095 RESID 33 (E): C 178.716 178.716 178.463 0.253 RESID 33 (E): CA 57.200 57.200 58.357 -1.157 RESID 33 (E): CB 29.963 29.963 29.083 0.880 RESID 33 (E): H 7.359 7.359 7.776 -0.416 RESID 34 (A): N 124.323 124.323 121.633 2.690 RESID 34 (A): HA 3.629 3.629 3.898 -0.269 RESID 34 (A): C 177.232 177.232 178.189 -0.957 RESID 34 (A): CA 54.654 54.654 53.987 0.667 RESID 34 (A): CB 18.291 18.291 18.509 -0.218 RESID 34 (A): H 8.940 8.940 7.565 1.375 RESID 35 (K): N 110.920 110.920 115.004 -4.084 RESID 35 (K): HA 2.779 2.779 3.210 -0.431 RESID 35 (K): C 176.060 176.060 177.184 -1.124 RESID 35 (K): CA 56.704 56.704 57.479 -0.775 RESID 35 (K): CB 30.798 30.798 31.453 -0.655 RESID 35 (K): H 7.277 7.277 7.514 -0.237 RESID 36 (K): N 116.850 116.850 117.419 -0.569 RESID 36 (K): HA 3.920 3.920 4.038 -0.118 RESID 36 (K): C 177.544 177.544 176.936 0.608 RESID 36 (K): CA 56.783 56.783 56.993 -0.210 RESID 36 (K): CB 33.044 33.044 32.658 0.386 RESID 36 (K): H 6.808 6.808 7.170 -0.362 RESID 37 (V): N 120.331 120.331 118.432 1.899 RESID 37 (V): HA 4.144 4.144 4.090 0.054 RESID 37 (V): C 177.134 177.134 175.798 1.336 RESID 37 (V): CA 60.228 60.228 59.764 0.464 RESID 37 (V): CB 31.061 31.061 30.903 0.158 RESID 37 (V): H 7.413 7.413 6.860 0.553 RESID 38 (P): HA 4.306 4.306 4.327 -0.021 RESID 38 (P): C 176.763 176.763 176.832 -0.069 RESID 38 (P): CA 65.420 65.420 64.867 0.553 RESID 38 (P): CB 31.961 31.961 31.959 0.002 RESID 39 (W): N 110.211 110.211 114.735 -4.524 RESID 39 (W): HA 4.724 4.724 4.689 0.035 RESID 39 (W): C 176.216 176.216 175.761 0.455 RESID 39 (W): CA 53.500 53.500 54.977 -1.477 RESID 39 (W): CB 28.927 28.927 28.776 0.151 RESID 39 (W): H 6.356 6.356 7.651 -1.295 RESID 40 (F): N 124.624 124.624 122.311 2.313 RESID 40 (F): HA 3.696 3.696 4.381 -0.685 RESID 40 (F): C 174.966 174.966 175.139 -0.173 RESID 40 (F): CA 60.208 60.208 58.603 1.605 RESID 40 (F): CB 39.778 39.778 39.693 0.085 RESID 40 (F): H 7.282 7.282 6.948 0.334 RESID 41 (D): N 127.204 127.204 125.612 1.592 RESID 41 (D): HA 4.642 4.642 4.814 -0.172 RESID 41 (D): C 175.904 175.904 176.402 -0.498 RESID 41 (D): CA 53.329 53.329 52.700 0.629 RESID 41 (D): CB 41.280 41.280 43.788 -2.508 RESID 41 (D): H 7.038 7.038 8.057 -1.019 RESID 42 (Q): N 125.531 125.531 122.748 2.783 RESID 42 (Q): HA 4.177 4.177 4.385 -0.208 RESID 42 (Q): C 178.169 178.169 178.343 -0.174 RESID 42 (Q): CA 57.959 57.959 58.884 -0.925 RESID 42 (Q): CB 27.522 27.522 29.017 -1.495 RESID 42 (Q): H 9.072 9.072 8.794 0.278 RESID 43 (Q): N 118.221 118.221 119.572 -1.351 RESID 43 (Q): HA 4.327 4.327 4.069 0.258 RESID 43 (Q): C 177.154 177.154 178.130 -0.976 RESID 43 (Q): CA 58.141 58.141 58.445 -0.304 RESID 43 (Q): CB 29.254 29.254 28.598 0.656 RESID 43 (Q): H 8.356 8.356 7.897 0.459 RESID 44 (N): N 115.402 115.402 115.187 0.215 RESID 44 (N): HA 4.731 4.731 4.423 0.308 RESID 44 (N): C 175.200 175.200 176.811 -1.611 RESID 44 (N): CA 52.600 52.600 54.402 -1.802 RESID 44 (N): CB 41.059 41.059 38.756 2.303 RESID 44 (N): H 8.163 8.163 8.338 -0.175 RESID 45 (G): N 109.680 109.680 108.755 0.925 RESID 45 (G): C 175.200 175.200 175.737 -0.537 RESID 45 (G): CA 48.200 48.200 46.141 2.059 RESID 45 (G): H 8.094 8.094 7.824 0.270 RESID 46 (R): N 121.367 121.367 120.996 0.371 RESID 46 (R): HA 3.889 3.889 4.363 -0.474 RESID 46 (R): C 178.091 178.091 178.215 -0.124 RESID 46 (R): CA 60.870 60.870 59.143 1.727 RESID 46 (R): CB 29.283 29.283 29.498 -0.215 RESID 46 (R): H 8.893 8.893 7.752 1.141 RESID 47 (T): N 116.630 116.630 116.600 0.030 RESID 47 (T): HA 3.668 3.668 4.153 -0.485 RESID 47 (T): C 176.060 176.060 176.945 -0.885 RESID 47 (T): CA 66.345 66.345 67.024 -0.679 RESID 47 (T): CB 67.794 67.794 68.318 -0.524 RESID 47 (T): H 7.397 7.397 7.456 -0.059 RESID 48 (Y): N 120.826 120.826 121.016 -0.190 RESID 48 (Y): HA 4.413 4.413 4.194 0.219 RESID 48 (Y): C 180.279 180.279 178.200 2.079 RESID 48 (Y): CA 57.920 57.920 59.421 -1.501 RESID 48 (Y): CB 35.100 35.100 36.897 -1.797 RESID 48 (Y): H 7.529 7.529 7.607 -0.078 RESID 49 (L): N 120.670 120.670 119.827 0.843 RESID 49 (L): HA 4.063 4.063 4.057 0.006 RESID 49 (L): C 178.091 178.091 178.972 -0.881 RESID 49 (L): CA 58.259 58.259 58.068 0.191 RESID 49 (L): CB 42.259 42.259 41.663 0.596 RESID 49 (L): H 8.847 8.847 8.617 0.230 RESID 50 (K): N 119.596 119.596 119.620 -0.024 RESID 50 (K): HA 3.770 3.770 3.851 -0.081 RESID 50 (K): C 179.263 179.263 179.084 0.179 RESID 50 (K): CA 60.637 60.637 59.708 0.929 RESID 50 (K): CB 31.998 31.998 32.318 -0.320 RESID 50 (K): H 8.001 8.001 7.636 0.365 RESID 51 (Y): N 118.606 118.606 119.100 -0.494 RESID 51 (Y): HA 4.299 4.299 4.270 0.029 RESID 51 (Y): C 179.107 179.107 178.188 0.919 RESID 51 (Y): CA 60.238 60.238 61.773 -1.535 RESID 51 (Y): CB 37.337 37.337 38.652 -1.315 RESID 51 (Y): H 8.274 8.274 8.333 -0.059 RESID 52 (S): N 117.699 117.699 117.069 0.630 RESID 52 (S): HA 4.227 4.227 4.157 0.070 RESID 52 (S): C 175.669 175.669 176.675 -1.006 RESID 52 (S): CA 63.312 63.312 62.913 0.399 RESID 52 (S): CB 63.520 63.520 63.120 0.400 RESID 52 (S): H 8.303 8.303 8.276 0.027 RESID 53 (I): N 121.571 121.571 122.293 -0.722 RESID 53 (I): HA 3.281 3.281 3.479 -0.198 RESID 53 (I): C 176.685 176.685 177.127 -0.442 RESID 53 (I): CA 66.039 66.039 65.501 0.538 RESID 53 (I): CB 37.522 37.522 37.349 0.173 RESID 53 (I): H 8.543 8.543 8.328 0.215 RESID 54 (K): N 117.799 117.799 120.185 -2.386 RESID 54 (K): HA 3.877 3.877 3.833 0.044 RESID 54 (K): C 179.107 179.107 178.735 0.372 RESID 54 (K): CA 59.852 59.852 59.750 0.102 RESID 54 (K): CB 32.014 32.014 32.176 -0.162 RESID 54 (K): H 7.572 7.572 7.906 -0.334 RESID 55 (A): N 121.284 121.284 122.120 -0.836 RESID 55 (A): HA 4.115 4.115 4.080 0.035 RESID 55 (A): C 180.201 180.201 179.850 0.351 RESID 55 (A): CA 54.997 54.997 55.076 -0.079 RESID 55 (A): CB 17.920 17.920 18.486 -0.566 RESID 55 (A): H 7.669 7.669 7.817 -0.148 RESID 56 (L): N 119.236 119.236 118.684 0.552 RESID 56 (L): HA 4.420 4.420 4.032 0.388 RESID 56 (L): C 179.966 179.966 178.832 1.134 RESID 56 (L): CA 56.094 56.094 57.455 -1.361 RESID 56 (L): CB 42.361 42.361 41.691 0.670 RESID 56 (L): H 8.302 8.302 7.975 0.327 RESID 57 (V): N 122.357 122.357 119.277 3.080 RESID 57 (V): HA 4.367 4.367 3.974 0.393 RESID 57 (V): C 180.669 180.669 178.905 1.764 RESID 57 (V): CA 65.106 65.106 65.471 -0.365 RESID 57 (V): CB 32.006 32.006 30.949 1.057 RESID 57 (V): H 8.555 8.555 8.313 0.242 RESID 58 (Q): N 120.472 120.472 119.545 0.927 RESID 58 (Q): HA 4.125 4.125 4.071 0.054 RESID 58 (Q): C 177.154 177.154 177.500 -0.346 RESID 58 (Q): CA 58.820 58.820 58.532 0.288 RESID 58 (Q): CB 28.200 28.200 28.648 -0.449 RESID 58 (Q): H 8.078 8.078 7.729 0.349 RESID 59 (N): N 114.176 114.176 115.705 -1.529 RESID 59 (N): HA 4.879 4.879 4.815 0.064 RESID 59 (N): C 175.122 175.122 174.144 0.978 RESID 59 (N): CA 51.580 51.580 53.916 -2.336 RESID 59 (N): CB 37.696 37.696 39.127 -1.431 RESID 59 (N): H 7.704 7.704 7.754 -0.050 RESID 60 (D): N 113.376 113.376 115.998 -2.622 RESID 60 (D): HA 4.463 4.463 4.341 0.122 RESID 60 (D): C 175.279 175.279 175.918 -0.639 RESID 60 (D): CA 56.072 56.072 55.752 0.320 RESID 60 (D): CB 39.909 39.909 38.804 1.105 RESID 60 (D): H 7.900 7.900 7.870 0.030 RESID 61 (T): N 117.382 117.382 112.601 4.781 RESID 61 (T): HA 4.097 4.097 4.271 -0.174 RESID 61 (T): C 174.966 174.966 174.109 0.857 RESID 61 (T): CA 67.141 67.141 65.729 1.412 RESID 61 (T): CB 68.143 68.143 69.800 -1.657 RESID 61 (T): H 8.776 8.776 8.290 0.486 RESID 62 (L): N 118.406 118.406 120.220 -1.814 RESID 62 (L): HA 5.163 5.163 5.472 -0.309 RESID 62 (L): C 175.122 175.122 175.395 -0.273 RESID 62 (L): CA 51.841 51.841 53.269 -1.428 RESID 62 (L): CB 45.465 45.465 46.035 -0.570 RESID 62 (L): H 7.653 7.653 7.514 0.139 RESID 63 (L): N 119.075 119.075 122.413 -3.338 RESID 63 (L): HA 4.650 4.650 4.770 -0.120 RESID 63 (L): C 175.904 175.904 175.328 0.576 RESID 63 (L): CA 53.024 53.024 53.612 -0.588 RESID 63 (L): CB 44.041 44.041 44.642 -0.601 RESID 63 (L): H 9.145 9.145 8.454 0.691 RESID 64 (Q): N 123.978 123.978 123.178 0.800 RESID 64 (Q): HA 4.576 4.576 4.359 0.217 RESID 64 (Q): C 175.435 175.435 174.461 0.974 RESID 64 (Q): CA 55.026 55.026 55.014 0.012 RESID 64 (Q): CB 29.256 29.256 29.002 0.254 RESID 64 (Q): H 8.995 8.995 8.615 0.380 RESID 65 (V): N 126.750 126.750 125.398 1.352 RESID 65 (V): HA 4.025 4.025 4.335 -0.310 RESID 65 (V): C 175.747 175.747 174.876 0.871 RESID 65 (V): CA 61.920 61.920 61.052 0.868 RESID 65 (V): CB 32.502 32.502 34.199 -1.697 RESID 65 (V): H 8.520 8.520 8.408 0.112 RESID 66 (K): N 124.150 124.150 124.748 -0.598 RESID 66 (K): HA 4.212 4.212 4.763 -0.551 RESID 66 (K): C 176.607 176.607 177.047 -0.440 RESID 66 (K): CA 56.776 56.776 56.294 0.482 RESID 66 (K): CB 33.019 33.019 32.938 0.082 RESID 66 (K): H 8.311 8.311 8.560 -0.249 RESID 67 (G): N 109.952 109.952 109.555 0.397 RESID 67 (G): C 173.716 173.716 175.921 -2.205 RESID 67 (G): CA 44.902 44.902 46.471 -1.569 RESID 67 (G): H 8.401 8.401 8.175 0.226 RESID 68 (T): N 111.619 111.619 114.886 -3.267 RESID 68 (T): HA 4.399 4.399 4.229 0.170 RESID 68 (T): C 175.279 175.279 174.013 1.266 RESID 68 (T): CA 61.243 61.243 62.700 -1.457 RESID 68 (T): CB 69.860 69.860 69.273 0.587 RESID 68 (T): H 8.032 8.032 7.944 0.088 RESID 69 (G): N 111.951 111.951 107.434 4.517 RESID 69 (G): C 174.572 174.572 172.728 1.844 RESID 69 (G): CA 45.580 45.580 45.333 0.247 RESID 69 (G): H 8.581 8.581 7.271 1.310 RESID 70 (A): HA 4.302 4.302 4.406 -0.104 RESID 70 (A): C 177.774 177.774 176.678 1.096 RESID 70 (A): CA 53.061 53.061 52.193 0.868 RESID 70 (A): CB 18.921 18.921 17.609 1.312 RESID 71 (N): N 115.782 115.782 117.972 -2.190 RESID 71 (N): HA 4.880 4.880 4.763 0.117 RESID 71 (N): C 174.966 174.966 174.272 0.694 RESID 71 (N): CA 52.744 52.744 52.158 0.586 RESID 71 (N): CB 39.217 39.217 38.911 0.306 RESID 71 (N): H 8.151 8.151 7.597 0.554 RESID 72 (G): N 107.783 107.783 108.325 -0.542 RESID 72 (G): C 172.700 172.700 173.271 -0.571 RESID 72 (G): CA 44.902 44.902 44.996 -0.094 RESID 72 (G): H 8.051 8.051 7.849 0.202 RESID 73 (S): N 114.063 114.063 118.763 -4.700 RESID 73 (S): HA 4.484 4.484 4.759 -0.275 RESID 73 (S): C 172.480 172.480 173.059 -0.579 RESID 73 (S): CA 56.717 56.717 57.986 -1.269 RESID 73 (S): CB 65.043 65.043 64.085 0.958 RESID 73 (S): H 7.761 7.761 7.839 -0.078 RESID 74 (F): N 119.449 119.449 125.416 -5.967 RESID 74 (F): HA 5.482 5.482 5.768 -0.286 RESID 74 (F): C 174.185 174.185 175.888 -1.703 RESID 74 (F): CA 57.461 57.461 56.209 1.252 RESID 74 (F): CB 43.011 43.011 42.446 0.565 RESID 74 (F): H 8.489 8.489 8.854 -0.365 RESID 75 (K): N 119.294 119.294 120.077 -0.783 RESID 75 (K): HA 4.959 4.959 4.862 0.097 RESID 75 (K): C 175.669 175.669 174.971 0.698 RESID 75 (K): CA 53.404 53.404 54.504 -1.100 RESID 75 (K): CB 37.239 37.239 36.338 0.901 RESID 75 (K): H 8.894 8.894 8.502 0.392 RESID 76 (L): N 121.201 121.201 122.214 -1.013 RESID 76 (L): HA 4.372 4.372 4.731 -0.359 RESID 76 (L): C 177.075 177.075 176.989 0.086 RESID 76 (L): CA 55.778 55.778 54.123 1.655 RESID 76 (L): CB 41.641 41.641 42.252 -0.611 RESID 76 (L): H 9.023 9.023 8.283 0.740 RESID 77 (N): N 120.222 120.222 123.515 -3.293 RESID 77 (N): HA 4.673 4.673 4.671 0.002 RESID 77 (N): C 175.669 175.669 175.797 -0.128 RESID 77 (N): CA 51.802 51.802 53.441 -1.639 RESID 77 (N): CB 37.863 37.863 37.952 -0.089 RESID 77 (N): H 8.333 8.333 8.588 -0.255 RESID 78 (R): N 125.225 125.225 126.344 -1.119 RESID 78 (R): HA 4.213 4.213 4.098 0.115 RESID 78 (R): C 176.607 176.607 176.166 0.441 RESID 78 (R): CA 57.376 57.376 58.611 -1.234 RESID 78 (R): CB 30.041 30.041 30.502 -0.461 RESID 78 (R): H 8.373 8.373 8.091 0.282 RESID 79 (K): N 119.831 119.831 116.182 3.649 RESID 79 (K): HA 4.205 4.205 4.492 -0.287 RESID 79 (K): C 177.075 177.075 176.725 0.350 RESID 79 (K): CA 57.143 57.143 55.832 1.311 RESID 79 (K): CB 32.341 32.341 30.828 1.513 RESID 79 (K): H 8.095 8.095 8.226 -0.131 RESID 80 (K): N 119.767 119.767 122.382 -2.615 RESID 80 (K): HA 4.304 4.304 4.362 -0.058 RESID 80 (K): C 176.607 176.607 178.254 -1.647 RESID 80 (K): CA 56.085 56.085 58.572 -2.487 RESID 80 (K): CB 33.017 33.017 32.187 0.830 RESID 80 (K): H 7.671 7.671 7.813 -0.142 RESID 81 (L): N 121.868 121.868 119.491 2.377 RESID 81 (L): HA 4.357 4.357 4.081 0.276 RESID 81 (L): C 177.214 177.214 178.119 -0.905 RESID 81 (L): CA 55.371 55.371 57.387 -2.016 RESID 81 (L): CB 42.487 42.487 41.945 0.542 RESID 81 (L): H 7.996 7.996 8.154 -0.158 RESID 82 (E): N 120.499 120.499 115.550 4.949 RESID 82 (E): HA 4.342 4.342 4.463 -0.121 RESID 82 (E): C 175.875 175.875 176.975 -1.100 RESID 82 (E): CA 56.331 56.331 55.841 0.490 RESID 82 (E): CB 30.322 30.322 30.127 0.195 RESID 82 (E): H 8.262 8.262 7.734 0.528 N HA C CA CB H RESID 4 (Q): -3.031 0.056 -0.479 -0.168 0.179 -0.145 RESID 5 (P): ----- -0.437 ----- 1.150 0.588 ----- RESID 6 (G): ----- ----- 0.359 1.434 ----- ----- RESID 7 (K): -4.262 0.194 0.655 -1.022 -0.617 -0.894 RESID 8 (Y): 2.646 -0.330 -0.466 1.920 0.199 -0.657 RESID 9 (S): 1.538 0.037 -0.662 0.923 -0.249 -0.189 RESID 10 (Q): -0.935 -0.043 -0.757 0.437 -0.458 -0.372 RESID 11 (L): -1.923 0.207 1.042 0.044 0.005 -0.105 RESID 12 (V): 3.391 -0.206 -1.120 1.337 -0.317 0.294 RESID 13 (V): -0.983 -0.215 -0.541 0.610 0.492 0.077 RESID 14 (E): -2.079 0.006 0.135 -0.634 0.029 0.428 RESID 15 (T): -0.802 -0.210 -0.690 0.489 -1.074 0.356 RESID 16 (I): -0.345 -0.256 1.936 1.516 0.601 0.077 RESID 17 (R): 0.834 0.025 0.401 0.347 0.145 0.732 RESID 18 (R): 1.639 -0.125 -0.259 1.030 -0.001 0.454 RESID 19 (L): 1.091 -0.112 1.469 1.236 -0.084 0.032 RESID 20 (G): -2.228 ----- 0.130 2.020 ----- -0.291 RESID 21 (E): 0.384 0.012 2.982 1.174 -0.195 1.097 RESID 22 (R): ----- -0.495 1.122 3.359 -1.069 ----- RESID 23 (N): -1.475 0.227 0.744 -1.885 -3.570 0.305 RESID 24 (G): -4.381 ----- -0.758 -0.177 ----- -0.803 RESID 25 (S): -5.039 0.454 -1.580 0.615 1.645 0.405 RESID 26 (S): 0.302 0.411 -1.366 -1.458 1.406 0.277 RESID 27 (L): -3.265 -0.100 -0.197 0.957 -0.951 0.888 RESID 28 (A): -0.756 0.116 1.028 0.543 0.161 0.189 RESID 29 (K): 0.230 -0.040 0.027 0.257 0.394 0.451 RESID 30 (I): -0.155 -0.175 -0.099 -0.147 0.451 0.151 RESID 31 (Y): -1.425 -0.097 -1.757 -1.314 -0.365 1.045 RESID 32 (T): -0.448 -0.507 -0.258 -0.183 0.238 0.188 RESID 33 (E): -1.584 -0.095 0.253 -1.157 0.880 -0.416 RESID 34 (A): 2.690 -0.269 -0.957 0.667 -0.218 1.375 RESID 35 (K): -4.084 -0.431 -1.124 -0.775 -0.655 -0.237 RESID 36 (K): -0.569 -0.118 0.608 -0.210 0.386 -0.362 RESID 37 (V): 1.899 0.054 1.336 0.464 0.158 0.553 RESID 38 (P): ----- -0.021 -0.069 0.553 0.002 ----- RESID 39 (W): -4.524 0.035 0.455 -1.477 0.151 -1.295 RESID 40 (F): 2.313 -0.685 -0.173 1.605 0.085 0.334 RESID 41 (D): 1.592 -0.172 -0.498 0.629 -2.508 -1.019 RESID 42 (Q): 2.783 -0.208 -0.174 -0.925 -1.495 0.278 RESID 43 (Q): -1.351 0.258 -0.976 -0.304 0.656 0.459 RESID 44 (N): 0.215 0.308 -1.611 -1.802 2.303 -0.175 RESID 45 (G): 0.925 ----- -0.537 2.059 ----- 0.270 RESID 46 (R): 0.371 -0.474 -0.124 1.727 -0.215 1.141 RESID 47 (T): 0.030 -0.485 -0.885 -0.679 -0.524 -0.059 RESID 48 (Y): -0.190 0.219 2.079 -1.501 -1.797 -0.078 RESID 49 (L): 0.843 0.006 -0.881 0.191 0.596 0.230 RESID 50 (K): -0.024 -0.081 0.179 0.929 -0.320 0.365 RESID 51 (Y): -0.494 0.029 0.919 -1.535 -1.315 -0.059 RESID 52 (S): 0.630 0.070 -1.006 0.399 0.400 0.027 RESID 53 (I): -0.722 -0.198 -0.442 0.538 0.173 0.215 RESID 54 (K): -2.386 0.044 0.372 0.102 -0.162 -0.334 RESID 55 (A): -0.836 0.035 0.351 -0.079 -0.566 -0.148 RESID 56 (L): 0.552 0.388 1.134 -1.361 0.670 0.327 RESID 57 (V): 3.080 0.393 1.764 -0.365 1.057 0.242 RESID 58 (Q): 0.927 0.054 -0.346 0.288 -0.449 0.349 RESID 59 (N): -1.529 0.064 0.978 -2.336 -1.431 -0.050 RESID 60 (D): -2.622 0.122 -0.639 0.320 1.105 0.030 RESID 61 (T): 4.781 -0.174 0.857 1.412 -1.657 0.486 RESID 62 (L): -1.814 -0.309 -0.273 -1.428 -0.570 0.139 RESID 63 (L): -3.338 -0.120 0.576 -0.588 -0.601 0.691 RESID 64 (Q): 0.800 0.217 0.974 0.012 0.254 0.380 RESID 65 (V): 1.352 -0.310 0.871 0.868 -1.697 0.112 RESID 66 (K): -0.598 -0.551 -0.440 0.482 0.082 -0.249 RESID 67 (G): 0.397 ----- -2.205 -1.569 ----- 0.226 RESID 68 (T): -3.267 0.170 1.266 -1.457 0.587 0.088 RESID 69 (G): 4.517 ----- 1.844 0.247 ----- 1.310 RESID 70 (A): ----- -0.104 1.096 0.868 1.312 ----- RESID 71 (N): -2.190 0.117 0.694 0.586 0.306 0.554 RESID 72 (G): -0.542 ----- -0.571 -0.094 ----- 0.202 RESID 73 (S): -4.700 -0.275 -0.579 -1.269 0.958 -0.078 RESID 74 (F): -5.967 -0.286 -1.703 1.252 0.565 -0.365 RESID 75 (K): -0.783 0.097 0.698 -1.100 0.901 0.392 RESID 76 (L): -1.013 -0.359 0.086 1.655 -0.611 0.740 RESID 77 (N): -3.293 0.002 -0.128 -1.639 -0.089 -0.255 RESID 78 (R): -1.119 0.115 0.441 -1.234 -0.461 0.282 RESID 79 (K): 3.649 -0.287 0.350 1.311 1.513 -0.131 RESID 80 (K): -2.615 -0.058 -1.647 -2.487 0.830 -0.142 RESID 81 (L): 2.377 0.276 -0.905 -2.016 0.542 -0.158 RESID 82 (E): 4.949 -0.121 -1.100 0.490 0.195 0.528 DATA CS_STAT_INFO N RMS: 2.395 ppm Count: 74 Average Difference: 0.432 +/- 2.372 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 87 Average Difference: 0.028 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.994 ppm Count: 79 Average Difference: -0.010 +/- 1.000 ppm DATA CS_STAT_INFO CA RMS: 1.187 ppm Count: 80 Average Difference: -0.075 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 0.942 ppm Count: 73 Average Difference: 0.037 +/- 0.947 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 74 Average Difference: -0.145 +/- 0.491 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.270 4.270 4.583 -0.313 RESID 3 (M): C 175.362 175.362 175.455 -0.093 RESID 3 (M): CA 55.318 55.318 54.076 1.242 RESID 3 (M): CB 32.724 32.724 33.888 -1.164 RESID 4 (Q): N 122.983 122.983 120.074 2.909 RESID 4 (Q): HA 4.563 4.563 4.413 0.150 RESID 4 (Q): C 173.835 173.835 174.855 -1.020 RESID 4 (Q): CA 53.521 53.521 54.214 -0.693 RESID 4 (Q): CB 28.765 28.765 28.694 0.071 RESID 4 (Q): H 8.267 8.267 8.200 0.067 RESID 5 (P): HA 3.968 3.968 4.485 -0.517 RESID 5 (P): CA 63.992 63.992 62.904 1.087 RESID 5 (P): CB 31.696 31.696 31.614 0.082 RESID 6 (G): C 175.512 175.512 175.221 0.291 RESID 6 (G): CA 46.036 46.036 44.589 1.447 RESID 7 (K): N 121.187 121.187 127.588 -6.401 RESID 7 (K): HA 4.152 4.152 4.023 0.129 RESID 7 (K): C 179.107 179.107 177.578 1.529 RESID 7 (K): CA 57.955 57.955 57.986 -0.030 RESID 7 (K): CB 31.641 31.641 31.802 -0.161 RESID 7 (K): H 7.788 7.788 8.354 -0.566 RESID 8 (Y): N 119.428 119.428 119.767 -0.339 RESID 8 (Y): HA 4.302 4.302 4.756 -0.454 RESID 8 (Y): C 177.544 177.544 178.046 -0.502 RESID 8 (Y): CA 63.600 63.600 61.372 2.228 RESID 8 (Y): CB 38.170 38.170 37.871 0.299 RESID 8 (Y): H 8.197 8.197 8.485 -0.288 RESID 9 (S): N 116.845 116.845 116.047 0.798 RESID 9 (S): HA 4.241 4.241 4.174 0.067 RESID 9 (S): C 175.982 175.982 176.411 -0.429 RESID 9 (S): CA 62.258 62.258 62.244 0.014 RESID 9 (S): CB 62.254 62.254 62.476 -0.222 RESID 9 (S): H 8.279 8.279 8.574 -0.295 RESID 10 (Q): N 120.862 120.862 121.132 -0.270 RESID 10 (Q): HA 4.086 4.086 4.084 0.002 RESID 10 (Q): C 177.779 177.779 178.203 -0.424 RESID 10 (Q): CA 58.742 58.742 58.775 -0.033 RESID 10 (Q): CB 27.900 27.900 28.626 -0.726 RESID 10 (Q): H 7.765 7.765 7.990 -0.225 RESID 11 (L): N 119.752 119.752 121.086 -1.334 RESID 11 (L): HA 4.394 4.394 4.163 0.231 RESID 11 (L): C 180.357 180.357 178.759 1.598 RESID 11 (L): CA 57.715 57.715 58.018 -0.303 RESID 11 (L): CB 41.938 41.938 41.816 0.121 RESID 11 (L): H 7.805 7.805 7.880 -0.075 RESID 12 (V): N 122.619 122.619 118.329 4.290 RESID 12 (V): HA 3.331 3.331 3.641 -0.310 RESID 12 (V): C 176.841 176.841 178.242 -1.401 RESID 12 (V): CA 68.417 68.417 66.570 1.847 RESID 12 (V): CB 31.319 31.319 30.910 0.409 RESID 12 (V): H 8.355 8.355 7.731 0.624 RESID 13 (V): N 118.472 118.472 120.158 -1.686 RESID 13 (V): HA 3.394 3.394 3.578 -0.184 RESID 13 (V): C 177.622 177.622 178.358 -0.736 RESID 13 (V): CA 67.767 67.767 67.021 0.746 RESID 13 (V): CB 31.904 31.904 31.390 0.514 RESID 13 (V): H 7.636 7.636 7.470 0.166 RESID 14 (E): N 117.137 117.137 119.052 -1.915 RESID 14 (E): HA 4.074 4.074 4.145 -0.071 RESID 14 (E): C 179.576 179.576 179.305 0.271 RESID 14 (E): CA 58.829 58.829 59.392 -0.563 RESID 14 (E): CB 29.400 29.400 29.069 0.331 RESID 14 (E): H 8.642 8.642 8.188 0.454 RESID 15 (T): N 116.678 116.678 117.773 -1.095 RESID 15 (T): HA 3.859 3.859 4.052 -0.193 RESID 15 (T): C 175.669 175.669 176.641 -0.972 RESID 15 (T): CA 67.743 67.743 67.094 0.649 RESID 15 (T): CB 67.761 67.761 68.596 -0.835 RESID 15 (T): H 8.354 8.354 8.023 0.331 RESID 16 (I): N 121.241 121.241 121.163 0.078 RESID 16 (I): HA 3.504 3.504 3.746 -0.242 RESID 16 (I): C 179.576 179.576 177.876 1.700 RESID 16 (I): CA 66.854 66.854 64.995 1.859 RESID 16 (I): CB 38.208 38.208 37.621 0.587 RESID 16 (I): H 8.342 8.342 7.925 0.417 RESID 17 (R): N 120.540 120.540 120.096 0.444 RESID 17 (R): HA 3.982 3.982 4.013 -0.031 RESID 17 (R): C 178.482 178.482 178.650 -0.168 RESID 17 (R): CA 59.527 59.527 59.477 0.050 RESID 17 (R): CB 30.302 30.302 30.205 0.097 RESID 17 (R): H 8.496 8.496 7.899 0.597 RESID 18 (R): N 118.955 118.955 118.711 0.244 RESID 18 (R): HA 3.990 3.990 4.122 -0.132 RESID 18 (R): C 178.794 178.794 178.408 0.386 RESID 18 (R): CA 59.015 59.015 58.516 0.499 RESID 18 (R): CB 30.111 30.111 30.128 -0.017 RESID 18 (R): H 8.257 8.257 7.696 0.561 RESID 19 (L): N 118.486 118.486 117.632 0.854 RESID 19 (L): HA 4.053 4.053 4.197 -0.144 RESID 19 (L): C 179.419 179.419 178.286 1.133 RESID 19 (L): CA 57.102 57.102 56.019 1.083 RESID 19 (L): CB 42.296 42.296 42.230 0.066 RESID 19 (L): H 8.179 8.179 7.824 0.355 RESID 20 (G): N 104.303 104.303 105.757 -1.454 RESID 20 (G): C 175.200 175.200 174.929 0.271 RESID 20 (G): CA 47.485 47.485 45.223 2.262 RESID 20 (G): H 7.520 7.520 7.824 -0.304 RESID 21 (E): N 118.725 118.725 118.801 -0.076 RESID 21 (E): HA 4.220 4.220 4.095 0.125 RESID 21 (E): C 179.280 179.280 175.427 3.853 RESID 21 (E): CA 57.569 57.569 57.555 0.014 RESID 21 (E): CB 29.980 29.980 29.632 0.348 RESID 21 (E): H 8.674 8.674 8.228 0.446 RESID 22 (R): HA 4.005 4.005 4.374 -0.369 RESID 22 (R): C 177.150 177.150 176.409 0.741 RESID 22 (R): CA 59.467 59.467 57.098 2.369 RESID 22 (R): CB 29.953 29.953 31.773 -1.820 RESID 23 (N): N 114.707 114.707 117.946 -3.239 RESID 23 (N): HA 4.998 4.998 4.707 0.291 RESID 23 (N): C 174.888 174.888 175.327 -0.439 RESID 23 (N): CA 51.900 51.900 54.233 -2.333 RESID 23 (N): CB 38.504 38.504 40.873 -2.369 RESID 23 (N): H 8.662 8.662 8.035 0.627 RESID 24 (G): N 104.147 104.147 106.661 -2.514 RESID 24 (G): C 172.075 172.075 172.927 -0.852 RESID 24 (G): CA 44.700 44.700 44.656 0.045 RESID 24 (G): H 7.130 7.130 8.231 -1.101 RESID 25 (S): N 113.134 113.134 117.509 -4.375 RESID 25 (S): HA 5.329 5.329 4.867 0.462 RESID 25 (S): C 173.716 173.716 174.908 -1.192 RESID 25 (S): CA 57.259 57.259 57.096 0.163 RESID 25 (S): CB 66.600 66.600 65.245 1.355 RESID 25 (S): H 8.661 8.661 8.446 0.215 RESID 26 (S): N 121.159 121.159 120.713 0.446 RESID 26 (S): HA 4.962 4.962 4.508 0.454 RESID 26 (S): C 174.732 174.732 175.991 -1.259 RESID 26 (S): CA 56.600 56.600 58.310 -1.710 RESID 26 (S): CB 65.369 65.369 64.014 1.355 RESID 26 (S): H 8.841 8.841 8.805 0.036 RESID 27 (L): N 121.372 121.372 124.116 -2.744 RESID 27 (L): HA 4.105 4.105 4.216 -0.111 RESID 27 (L): C 177.935 177.935 177.998 -0.063 RESID 27 (L): CA 58.827 58.827 58.016 0.811 RESID 27 (L): CB 40.941 40.941 41.768 -0.827 RESID 27 (L): H 9.303 9.303 8.438 0.865 RESID 28 (A): N 119.606 119.606 120.668 -1.062 RESID 28 (A): HA 4.162 4.162 4.019 0.143 RESID 28 (A): C 180.279 180.279 179.723 0.556 RESID 28 (A): CA 55.725 55.725 55.227 0.498 RESID 28 (A): CB 18.247 18.247 18.056 0.191 RESID 28 (A): H 8.509 8.509 7.895 0.614 RESID 29 (K): N 120.138 120.138 119.755 0.383 RESID 29 (K): HA 4.129 4.129 4.151 -0.022 RESID 29 (K): C 178.950 178.950 178.901 0.049 RESID 29 (K): CA 58.585 58.585 58.449 0.136 RESID 29 (K): CB 32.483 32.483 32.102 0.381 RESID 29 (K): H 7.873 7.873 7.563 0.310 RESID 30 (I): N 119.535 119.535 119.476 0.059 RESID 30 (I): HA 3.505 3.505 3.642 -0.137 RESID 30 (I): C 177.466 177.466 177.803 -0.337 RESID 30 (I): CA 65.361 65.361 65.647 -0.286 RESID 30 (I): CB 38.622 38.622 38.025 0.597 RESID 30 (I): H 8.505 8.505 8.276 0.229 RESID 31 (Y): N 119.439 119.439 120.596 -1.157 RESID 31 (Y): HA 3.968 3.968 3.993 -0.025 RESID 31 (Y): C 175.513 175.513 177.454 -1.941 RESID 31 (Y): CA 60.900 60.900 61.908 -1.008 RESID 31 (Y): CB 37.939 37.939 38.342 -0.403 RESID 31 (Y): H 9.231 9.231 8.002 1.229 RESID 32 (T): N 113.378 113.378 114.135 -0.757 RESID 32 (T): HA 3.314 3.314 3.832 -0.518 RESID 32 (T): C 175.435 175.435 175.827 -0.392 RESID 32 (T): CA 66.900 66.900 65.888 1.012 RESID 32 (T): CB 68.631 68.631 68.716 -0.085 RESID 32 (T): H 7.936 7.936 7.842 0.094 RESID 33 (E): N 117.565 117.565 118.053 -0.488 RESID 33 (E): HA 4.050 4.050 4.269 -0.219 RESID 33 (E): C 178.716 178.716 178.075 0.641 RESID 33 (E): CA 57.200 57.200 57.717 -0.516 RESID 33 (E): CB 29.963 29.963 29.587 0.376 RESID 33 (E): H 7.359 7.359 7.651 -0.292 RESID 34 (A): N 124.323 124.323 122.669 1.654 RESID 34 (A): HA 3.629 3.629 3.801 -0.172 RESID 34 (A): C 177.232 177.232 178.055 -0.823 RESID 34 (A): CA 54.654 54.654 54.202 0.452 RESID 34 (A): CB 18.291 18.291 18.244 0.047 RESID 34 (A): H 8.940 8.940 7.472 1.468 RESID 35 (K): N 110.920 110.920 114.227 -3.307 RESID 35 (K): HA 2.779 2.779 4.357 -1.578 RESID 35 (K): C 176.060 176.060 176.826 -0.766 RESID 35 (K): CA 56.704 56.704 57.241 -0.537 RESID 35 (K): CB 30.798 30.798 31.361 -0.563 RESID 35 (K): H 7.277 7.277 7.406 -0.129 RESID 36 (K): N 116.850 116.850 117.808 -0.958 RESID 36 (K): HA 3.920 3.920 4.323 -0.403 RESID 36 (K): C 177.544 177.544 176.295 1.249 RESID 36 (K): CA 56.783 56.783 56.405 0.378 RESID 36 (K): CB 33.044 33.044 33.080 -0.036 RESID 36 (K): H 6.808 6.808 7.292 -0.484 RESID 37 (V): N 120.331 120.331 121.789 -1.458 RESID 37 (V): HA 4.144 4.144 4.236 -0.092 RESID 37 (V): C 177.134 177.134 175.424 1.710 RESID 37 (V): CA 60.228 60.228 59.682 0.546 RESID 37 (V): CB 31.061 31.061 31.205 -0.144 RESID 37 (V): H 7.413 7.413 7.443 -0.030 RESID 38 (P): HA 4.306 4.306 4.432 -0.126 RESID 38 (P): C 176.763 176.763 176.628 0.135 RESID 38 (P): CA 65.420 65.420 64.629 0.791 RESID 38 (P): CB 31.961 31.961 31.617 0.344 RESID 39 (W): N 110.211 110.211 114.747 -4.536 RESID 39 (W): HA 4.724 4.724 4.854 -0.130 RESID 39 (W): C 176.216 176.216 175.343 0.873 RESID 39 (W): CA 53.500 53.500 54.705 -1.205 RESID 39 (W): CB 28.927 28.927 29.663 -0.736 RESID 39 (W): H 6.356 6.356 7.522 -1.166 RESID 40 (F): N 124.624 124.624 123.532 1.092 RESID 40 (F): HA 3.696 3.696 3.927 -0.231 RESID 40 (F): C 174.966 174.966 175.061 -0.095 RESID 40 (F): CA 60.208 60.208 58.397 1.811 RESID 40 (F): CB 39.778 39.778 39.145 0.633 RESID 40 (F): H 7.282 7.282 7.289 -0.007 RESID 41 (D): N 127.204 127.204 126.495 0.709 RESID 41 (D): HA 4.642 4.642 4.548 0.094 RESID 41 (D): C 175.904 175.904 176.152 -0.248 RESID 41 (D): CA 53.329 53.329 53.594 -0.265 RESID 41 (D): CB 41.280 41.280 42.057 -0.777 RESID 41 (D): H 7.038 7.038 8.101 -1.063 RESID 42 (Q): N 125.531 125.531 123.271 2.260 RESID 42 (Q): HA 4.177 4.177 4.285 -0.108 RESID 42 (Q): C 178.169 178.169 176.608 1.561 RESID 42 (Q): CA 57.959 57.959 57.045 0.914 RESID 42 (Q): CB 27.522 27.522 28.578 -1.056 RESID 42 (Q): H 9.072 9.072 8.626 0.446 RESID 43 (Q): N 118.221 118.221 117.665 0.556 RESID 43 (Q): HA 4.327 4.327 4.595 -0.268 RESID 43 (Q): C 177.154 177.154 177.497 -0.343 RESID 43 (Q): CA 58.141 58.141 56.602 1.538 RESID 43 (Q): CB 29.254 29.254 30.330 -1.076 RESID 43 (Q): H 8.356 8.356 7.961 0.395 RESID 44 (N): N 115.402 115.402 119.083 -3.681 RESID 44 (N): HA 4.731 4.731 4.212 0.519 RESID 44 (N): C 175.200 175.200 176.866 -1.666 RESID 44 (N): CA 52.600 52.600 54.950 -2.350 RESID 44 (N): CB 41.059 41.059 38.294 2.765 RESID 44 (N): H 8.163 8.163 8.114 0.049 RESID 45 (G): N 109.680 109.680 107.650 2.030 RESID 45 (G): C 175.200 175.200 175.487 -0.287 RESID 45 (G): CA 48.200 48.200 46.291 1.909 RESID 45 (G): H 8.094 8.094 8.149 -0.055 RESID 46 (R): N 121.367 121.367 121.046 0.321 RESID 46 (R): HA 3.889 3.889 4.293 -0.404 RESID 46 (R): C 178.091 178.091 178.063 0.028 RESID 46 (R): CA 60.870 60.870 59.400 1.470 RESID 46 (R): CB 29.283 29.283 29.271 0.012 RESID 46 (R): H 8.893 8.893 7.638 1.255 RESID 47 (T): N 116.630 116.630 115.893 0.737 RESID 47 (T): HA 3.668 3.668 4.075 -0.407 RESID 47 (T): C 176.060 176.060 177.132 -1.072 RESID 47 (T): CA 66.345 66.345 67.288 -0.943 RESID 47 (T): CB 67.794 67.794 68.108 -0.314 RESID 47 (T): H 7.397 7.397 7.547 -0.150 RESID 48 (Y): N 120.826 120.826 120.822 0.004 RESID 48 (Y): HA 4.413 4.413 4.242 0.171 RESID 48 (Y): C 180.279 180.279 178.203 2.076 RESID 48 (Y): CA 57.920 57.920 59.437 -1.517 RESID 48 (Y): CB 35.100 35.100 36.856 -1.756 RESID 48 (Y): H 7.529 7.529 7.678 -0.149 RESID 49 (L): N 120.670 120.670 120.096 0.574 RESID 49 (L): HA 4.063 4.063 4.056 0.007 RESID 49 (L): C 178.091 178.091 179.025 -0.934 RESID 49 (L): CA 58.259 58.259 58.064 0.195 RESID 49 (L): CB 42.259 42.259 41.677 0.582 RESID 49 (L): H 8.847 8.847 8.568 0.279 RESID 50 (K): N 119.596 119.596 119.722 -0.126 RESID 50 (K): HA 3.770 3.770 3.898 -0.128 RESID 50 (K): C 179.263 179.263 179.285 -0.022 RESID 50 (K): CA 60.637 60.637 59.380 1.257 RESID 50 (K): CB 31.998 31.998 32.119 -0.121 RESID 50 (K): H 8.001 8.001 8.002 -0.001 RESID 51 (Y): N 118.606 118.606 119.172 -0.566 RESID 51 (Y): HA 4.299 4.299 4.334 -0.035 RESID 51 (Y): C 179.107 179.107 178.337 0.770 RESID 51 (Y): CA 60.238 60.238 61.351 -1.113 RESID 51 (Y): CB 37.337 37.337 38.410 -1.073 RESID 51 (Y): H 8.274 8.274 8.255 0.019 RESID 52 (S): N 117.699 117.699 117.000 0.699 RESID 52 (S): HA 4.227 4.227 4.239 -0.012 RESID 52 (S): C 175.669 175.669 176.452 -0.783 RESID 52 (S): CA 63.312 63.312 62.690 0.622 RESID 52 (S): CB 63.520 63.520 63.326 0.194 RESID 52 (S): H 8.303 8.303 8.165 0.138 RESID 53 (I): N 121.571 121.571 122.211 -0.640 RESID 53 (I): HA 3.281 3.281 3.484 -0.203 RESID 53 (I): C 176.685 176.685 177.214 -0.529 RESID 53 (I): CA 66.039 66.039 65.515 0.524 RESID 53 (I): CB 37.522 37.522 37.283 0.239 RESID 53 (I): H 8.543 8.543 8.451 0.092 RESID 54 (K): N 117.799 117.799 120.273 -2.474 RESID 54 (K): HA 3.877 3.877 3.882 -0.005 RESID 54 (K): C 179.107 179.107 178.795 0.312 RESID 54 (K): CA 59.852 59.852 59.460 0.392 RESID 54 (K): CB 32.014 32.014 32.035 -0.021 RESID 54 (K): H 7.572 7.572 7.742 -0.170 RESID 55 (A): N 121.284 121.284 121.291 -0.007 RESID 55 (A): HA 4.115 4.115 4.177 -0.062 RESID 55 (A): C 180.201 180.201 180.215 -0.014 RESID 55 (A): CA 54.997 54.997 54.969 0.028 RESID 55 (A): CB 17.920 17.920 18.334 -0.414 RESID 55 (A): H 7.669 7.669 7.965 -0.296 RESID 56 (L): N 119.236 119.236 118.608 0.628 RESID 56 (L): HA 4.420 4.420 4.067 0.353 RESID 56 (L): C 179.966 179.966 178.901 1.065 RESID 56 (L): CA 56.094 56.094 57.285 -1.191 RESID 56 (L): CB 42.361 42.361 41.783 0.578 RESID 56 (L): H 8.302 8.302 8.054 0.248 RESID 57 (V): N 122.357 122.357 119.466 2.891 RESID 57 (V): HA 4.367 4.367 3.950 0.417 RESID 57 (V): C 180.669 180.669 178.675 1.994 RESID 57 (V): CA 65.106 65.106 66.244 -1.138 RESID 57 (V): CB 32.006 32.006 31.660 0.346 RESID 57 (V): H 8.555 8.555 8.242 0.313 RESID 58 (Q): N 120.472 120.472 119.062 1.410 RESID 58 (Q): HA 4.125 4.125 4.096 0.029 RESID 58 (Q): C 177.154 177.154 177.376 -0.222 RESID 58 (Q): CA 58.820 58.820 58.474 0.346 RESID 58 (Q): CB 28.200 28.200 28.811 -0.611 RESID 58 (Q): H 8.078 8.078 7.699 0.379 RESID 59 (N): N 114.176 114.176 116.394 -2.218 RESID 59 (N): HA 4.879 4.879 4.813 0.066 RESID 59 (N): C 175.122 175.122 174.124 0.998 RESID 59 (N): CA 51.580 51.580 54.092 -2.512 RESID 59 (N): CB 37.696 37.696 39.118 -1.422 RESID 59 (N): H 7.704 7.704 7.899 -0.195 RESID 60 (D): N 113.376 113.376 114.284 -0.908 RESID 60 (D): HA 4.463 4.463 4.304 0.159 RESID 60 (D): C 175.279 175.279 176.253 -0.974 RESID 60 (D): CA 56.072 56.072 55.982 0.090 RESID 60 (D): CB 39.909 39.909 38.904 1.005 RESID 60 (D): H 7.900 7.900 7.642 0.258 RESID 61 (T): N 117.382 117.382 111.805 5.577 RESID 61 (T): HA 4.097 4.097 4.149 -0.052 RESID 61 (T): C 174.966 174.966 174.305 0.661 RESID 61 (T): CA 67.141 67.141 65.732 1.409 RESID 61 (T): CB 68.143 68.143 69.652 -1.509 RESID 61 (T): H 8.776 8.776 8.148 0.628 RESID 62 (L): N 118.406 118.406 120.064 -1.658 RESID 62 (L): HA 5.163 5.163 5.323 -0.160 RESID 62 (L): C 175.122 175.122 175.786 -0.664 RESID 62 (L): CA 51.841 51.841 53.394 -1.553 RESID 62 (L): CB 45.465 45.465 45.187 0.278 RESID 62 (L): H 7.653 7.653 7.560 0.093 RESID 63 (L): N 119.075 119.075 121.552 -2.477 RESID 63 (L): HA 4.650 4.650 4.774 -0.124 RESID 63 (L): C 175.904 175.904 175.732 0.172 RESID 63 (L): CA 53.024 53.024 53.681 -0.657 RESID 63 (L): CB 44.041 44.041 44.337 -0.297 RESID 63 (L): H 9.145 9.145 8.647 0.498 RESID 64 (Q): N 123.978 123.978 125.830 -1.852 RESID 64 (Q): HA 4.576 4.576 4.396 0.180 RESID 64 (Q): C 175.435 175.435 175.736 -0.301 RESID 64 (Q): CA 55.026 55.026 56.340 -1.313 RESID 64 (Q): CB 29.256 29.256 28.495 0.761 RESID 64 (Q): H 8.995 8.995 8.913 0.082 RESID 65 (V): N 126.750 126.750 125.039 1.711 RESID 65 (V): HA 4.025 4.025 3.917 0.108 RESID 65 (V): C 175.747 175.747 175.124 0.623 RESID 65 (V): CA 61.920 61.920 62.849 -0.929 RESID 65 (V): CB 32.502 32.502 31.608 0.894 RESID 65 (V): H 8.520 8.520 8.449 0.071 RESID 66 (K): N 124.150 124.150 115.726 8.424 RESID 66 (K): HA 4.212 4.212 3.879 0.333 RESID 66 (K): C 176.607 176.607 176.039 0.568 RESID 66 (K): CA 56.776 56.776 56.631 0.145 RESID 66 (K): CB 33.019 33.019 31.328 1.692 RESID 66 (K): H 8.311 8.311 7.048 1.263 RESID 67 (G): N 109.952 109.952 109.183 0.769 RESID 67 (G): C 173.716 173.716 174.730 -1.014 RESID 67 (G): CA 44.902 44.902 46.106 -1.204 RESID 67 (G): H 8.401 8.401 8.489 -0.088 RESID 68 (T): N 111.619 111.619 118.039 -6.420 RESID 68 (T): HA 4.399 4.399 4.263 0.136 RESID 68 (T): C 175.279 175.279 175.748 -0.469 RESID 68 (T): CA 61.243 61.243 61.101 0.142 RESID 68 (T): CB 69.860 69.860 69.161 0.699 RESID 68 (T): H 8.032 8.032 7.863 0.169 RESID 69 (G): N 111.951 111.951 108.550 3.401 RESID 69 (G): C 174.572 174.572 174.664 -0.092 RESID 69 (G): CA 45.580 45.580 45.351 0.229 RESID 69 (G): H 8.581 8.581 8.412 0.169 RESID 70 (A): HA 4.302 4.302 4.436 -0.134 RESID 70 (A): C 177.774 177.774 176.623 1.151 RESID 70 (A): CA 53.061 53.061 52.377 0.684 RESID 70 (A): CB 18.921 18.921 20.105 -1.184 RESID 71 (N): N 115.782 115.782 117.794 -2.012 RESID 71 (N): HA 4.880 4.880 4.742 0.138 RESID 71 (N): C 174.966 174.966 174.409 0.557 RESID 71 (N): CA 52.744 52.744 53.923 -1.179 RESID 71 (N): CB 39.217 39.217 39.935 -0.718 RESID 71 (N): H 8.151 8.151 8.744 -0.593 RESID 72 (G): N 107.783 107.783 110.050 -2.267 RESID 72 (G): C 172.700 172.700 172.463 0.237 RESID 72 (G): CA 44.902 44.902 44.984 -0.082 RESID 72 (G): H 8.051 8.051 8.173 -0.122 RESID 73 (S): N 114.063 114.063 120.482 -6.419 RESID 73 (S): HA 4.484 4.484 5.100 -0.616 RESID 73 (S): C 172.480 172.480 172.773 -0.293 RESID 73 (S): CA 56.717 56.717 58.210 -1.493 RESID 73 (S): CB 65.043 65.043 64.499 0.544 RESID 73 (S): H 7.761 7.761 8.117 -0.356 RESID 74 (F): N 119.449 119.449 120.084 -0.635 RESID 74 (F): HA 5.482 5.482 5.574 -0.092 RESID 74 (F): C 174.185 174.185 174.689 -0.504 RESID 74 (F): CA 57.461 57.461 56.562 0.899 RESID 74 (F): CB 43.011 43.011 43.425 -0.414 RESID 74 (F): H 8.489 8.489 8.680 -0.191 RESID 75 (K): N 119.294 119.294 120.504 -1.210 RESID 75 (K): HA 4.959 4.959 4.837 0.122 RESID 75 (K): C 175.669 175.669 174.475 1.194 RESID 75 (K): CA 53.404 53.404 54.015 -0.611 RESID 75 (K): CB 37.239 37.239 36.065 1.174 RESID 75 (K): H 8.894 8.894 8.309 0.585 RESID 76 (L): N 121.201 121.201 121.394 -0.193 RESID 76 (L): HA 4.372 4.372 4.635 -0.263 RESID 76 (L): C 177.075 177.075 177.140 -0.065 RESID 76 (L): CA 55.778 55.778 54.882 0.896 RESID 76 (L): CB 41.641 41.641 42.381 -0.740 RESID 76 (L): H 9.023 9.023 8.590 0.433 RESID 77 (N): N 120.222 120.222 122.157 -1.935 RESID 77 (N): HA 4.673 4.673 4.728 -0.055 RESID 77 (N): C 175.669 175.669 176.097 -0.428 RESID 77 (N): CA 51.802 51.802 53.177 -1.375 RESID 77 (N): CB 37.863 37.863 38.857 -0.994 RESID 77 (N): H 8.333 8.333 8.433 -0.100 RESID 78 (R): N 125.225 125.225 127.029 -1.804 RESID 78 (R): HA 4.213 4.213 4.266 -0.053 RESID 78 (R): C 176.607 176.607 177.253 -0.646 RESID 78 (R): CA 57.376 57.376 57.915 -0.539 RESID 78 (R): CB 30.041 30.041 30.707 -0.666 RESID 78 (R): H 8.373 8.373 8.781 -0.408 RESID 79 (K): N 119.831 119.831 118.882 0.949 RESID 79 (K): HA 4.205 4.205 4.424 -0.219 RESID 79 (K): C 177.075 177.075 176.275 0.800 RESID 79 (K): CA 57.143 57.143 55.558 1.585 RESID 79 (K): CB 32.341 32.341 32.277 0.064 RESID 79 (K): H 8.095 8.095 7.840 0.255 RESID 80 (K): N 119.767 119.767 120.178 -0.411 RESID 80 (K): HA 4.304 4.304 4.106 0.198 RESID 80 (K): C 176.607 176.607 178.033 -1.426 RESID 80 (K): CA 56.085 56.085 57.948 -1.863 RESID 80 (K): CB 33.017 33.017 32.311 0.706 RESID 80 (K): H 7.671 7.671 7.770 -0.099 RESID 81 (L): N 121.868 121.868 118.681 3.187 RESID 81 (L): HA 4.357 4.357 4.000 0.357 RESID 81 (L): C 177.214 177.214 178.077 -0.863 RESID 81 (L): CA 55.371 55.371 56.921 -1.550 RESID 81 (L): CB 42.487 42.487 41.904 0.583 RESID 81 (L): H 7.996 7.996 8.245 -0.249 RESID 82 (E): N 120.499 120.499 115.658 4.841 RESID 82 (E): HA 4.342 4.342 3.971 0.371 RESID 82 (E): C 175.875 175.875 177.514 -1.639 RESID 82 (E): CA 56.331 56.331 58.253 -1.922 RESID 82 (E): CB 30.322 30.322 27.971 2.351 RESID 82 (E): H 8.262 8.262 8.278 -0.016 N HA C CA CB H RESID 4 (Q): 2.909 0.150 -1.020 -0.693 0.071 0.067 RESID 5 (P): ----- -0.517 ----- 1.087 0.082 ----- RESID 6 (G): ----- ----- 0.291 1.447 ----- ----- RESID 7 (K): -6.401 0.129 1.529 -0.030 -0.161 -0.566 RESID 8 (Y): -0.339 -0.454 -0.502 2.228 0.299 -0.288 RESID 9 (S): 0.798 0.067 -0.429 0.014 -0.222 -0.295 RESID 10 (Q): -0.270 0.002 -0.424 -0.033 -0.726 -0.225 RESID 11 (L): -1.334 0.231 1.598 -0.303 0.121 -0.075 RESID 12 (V): 4.290 -0.310 -1.401 1.847 0.409 0.624 RESID 13 (V): -1.686 -0.184 -0.736 0.746 0.514 0.166 RESID 14 (E): -1.915 -0.071 0.271 -0.563 0.331 0.454 RESID 15 (T): -1.095 -0.193 -0.972 0.649 -0.835 0.331 RESID 16 (I): 0.078 -0.242 1.700 1.859 0.587 0.417 RESID 17 (R): 0.444 -0.031 -0.168 0.050 0.097 0.597 RESID 18 (R): 0.244 -0.132 0.386 0.499 -0.017 0.561 RESID 19 (L): 0.854 -0.144 1.133 1.083 0.066 0.355 RESID 20 (G): -1.454 ----- 0.271 2.262 ----- -0.304 RESID 21 (E): -0.076 0.125 3.853 0.014 0.348 0.446 RESID 22 (R): ----- -0.369 0.741 2.369 -1.820 ----- RESID 23 (N): -3.239 0.291 -0.439 -2.333 -2.369 0.627 RESID 24 (G): -2.514 ----- -0.852 0.045 ----- -1.101 RESID 25 (S): -4.375 0.462 -1.192 0.163 1.355 0.215 RESID 26 (S): 0.446 0.454 -1.259 -1.710 1.355 0.036 RESID 27 (L): -2.744 -0.111 -0.063 0.811 -0.827 0.865 RESID 28 (A): -1.062 0.143 0.556 0.498 0.191 0.614 RESID 29 (K): 0.383 -0.022 0.049 0.136 0.381 0.310 RESID 30 (I): 0.059 -0.137 -0.337 -0.286 0.597 0.229 RESID 31 (Y): -1.157 -0.025 -1.941 -1.008 -0.403 1.229 RESID 32 (T): -0.757 -0.518 -0.392 1.012 -0.085 0.094 RESID 33 (E): -0.488 -0.219 0.641 -0.516 0.376 -0.292 RESID 34 (A): 1.654 -0.172 -0.823 0.452 0.047 1.468 RESID 35 (K): -3.307 -1.578 -0.766 -0.537 -0.563 -0.129 RESID 36 (K): -0.958 -0.403 1.249 0.378 -0.036 -0.484 RESID 37 (V): -1.458 -0.092 1.710 0.546 -0.144 -0.030 RESID 38 (P): ----- -0.126 0.135 0.791 0.344 ----- RESID 39 (W): -4.536 -0.130 0.873 -1.205 -0.736 -1.166 RESID 40 (F): 1.092 -0.231 -0.095 1.811 0.633 -0.007 RESID 41 (D): 0.709 0.094 -0.248 -0.265 -0.777 -1.063 RESID 42 (Q): 2.260 -0.108 1.561 0.914 -1.056 0.446 RESID 43 (Q): 0.556 -0.268 -0.343 1.538 -1.076 0.395 RESID 44 (N): -3.681 0.519 -1.666 -2.350 2.765 0.049 RESID 45 (G): 2.030 ----- -0.287 1.909 ----- -0.055 RESID 46 (R): 0.321 -0.404 0.028 1.470 0.012 1.255 RESID 47 (T): 0.737 -0.407 -1.072 -0.943 -0.314 -0.150 RESID 48 (Y): 0.004 0.171 2.076 -1.517 -1.756 -0.149 RESID 49 (L): 0.574 0.007 -0.934 0.195 0.582 0.279 RESID 50 (K): -0.126 -0.128 -0.022 1.257 -0.121 -0.001 RESID 51 (Y): -0.566 -0.035 0.770 -1.113 -1.073 0.019 RESID 52 (S): 0.699 -0.012 -0.783 0.622 0.194 0.138 RESID 53 (I): -0.640 -0.203 -0.529 0.524 0.239 0.092 RESID 54 (K): -2.474 -0.005 0.312 0.392 -0.021 -0.170 RESID 55 (A): -0.007 -0.062 -0.014 0.028 -0.414 -0.296 RESID 56 (L): 0.628 0.353 1.065 -1.191 0.578 0.248 RESID 57 (V): 2.891 0.417 1.994 -1.138 0.346 0.313 RESID 58 (Q): 1.410 0.029 -0.222 0.346 -0.611 0.379 RESID 59 (N): -2.218 0.066 0.998 -2.512 -1.422 -0.195 RESID 60 (D): -0.908 0.159 -0.974 0.090 1.005 0.258 RESID 61 (T): 5.577 -0.052 0.661 1.409 -1.509 0.628 RESID 62 (L): -1.658 -0.160 -0.664 -1.553 0.278 0.093 RESID 63 (L): -2.477 -0.124 0.172 -0.657 -0.297 0.498 RESID 64 (Q): -1.852 0.180 -0.301 -1.313 0.761 0.082 RESID 65 (V): 1.711 0.108 0.623 -0.929 0.894 0.071 RESID 66 (K): 8.424 0.333 0.568 0.145 1.692 1.263 RESID 67 (G): 0.769 ----- -1.014 -1.204 ----- -0.088 RESID 68 (T): -6.420 0.136 -0.469 0.142 0.699 0.169 RESID 69 (G): 3.401 ----- -0.092 0.229 ----- 0.169 RESID 70 (A): ----- -0.134 1.151 0.684 -1.184 ----- RESID 71 (N): -2.012 0.138 0.557 -1.179 -0.718 -0.593 RESID 72 (G): -2.267 ----- 0.237 -0.082 ----- -0.122 RESID 73 (S): -6.419 -0.616 -0.293 -1.493 0.544 -0.356 RESID 74 (F): -0.635 -0.092 -0.504 0.899 -0.414 -0.191 RESID 75 (K): -1.210 0.122 1.194 -0.611 1.174 0.585 RESID 76 (L): -0.193 -0.263 -0.065 0.896 -0.740 0.433 RESID 77 (N): -1.935 -0.055 -0.428 -1.375 -0.994 -0.100 RESID 78 (R): -1.804 -0.053 -0.646 -0.539 -0.666 -0.408 RESID 79 (K): 0.949 -0.219 0.800 1.585 0.064 0.255 RESID 80 (K): -0.411 0.198 -1.426 -1.863 0.706 -0.099 RESID 81 (L): 3.187 0.357 -0.863 -1.550 0.583 -0.249 RESID 82 (E): 4.841 0.371 -1.639 -1.922 2.351 -0.016 DATA CS_STAT_INFO N RMS: 2.547 ppm Count: 74 Average Difference: 0.353 +/- 2.539 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 87 Average Difference: 0.035 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.999 ppm Count: 79 Average Difference: -0.030 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 80 Average Difference: -0.035 +/- 1.172 ppm DATA CS_STAT_INFO CB RMS: 0.891 ppm Count: 73 Average Difference: 0.022 +/- 0.897 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 74 Average Difference: -0.116 +/- 0.487 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.270 4.270 3.887 0.383 RESID 3 (M): C 175.362 175.362 174.712 0.650 RESID 3 (M): CA 55.318 55.318 56.491 -1.173 RESID 3 (M): CB 32.724 32.724 32.192 0.532 RESID 4 (Q): N 122.983 122.983 120.307 2.676 RESID 4 (Q): HA 4.563 4.563 4.339 0.224 RESID 4 (Q): C 173.835 173.835 174.875 -1.040 RESID 4 (Q): CA 53.521 53.521 54.912 -1.391 RESID 4 (Q): CB 28.765 28.765 28.814 -0.049 RESID 4 (Q): H 8.267 8.267 7.640 0.627 RESID 5 (P): HA 3.968 3.968 4.466 -0.498 RESID 5 (P): CA 63.992 63.992 62.718 1.274 RESID 5 (P): CB 31.696 31.696 32.073 -0.377 RESID 6 (G): C 175.512 175.512 174.867 0.645 RESID 6 (G): CA 46.036 46.036 44.909 1.127 RESID 7 (K): N 121.187 121.187 119.230 1.957 RESID 7 (K): HA 4.152 4.152 4.014 0.138 RESID 7 (K): C 179.107 179.107 177.368 1.739 RESID 7 (K): CA 57.955 57.955 57.532 0.423 RESID 7 (K): CB 31.641 31.641 32.145 -0.504 RESID 7 (K): H 7.788 7.788 8.417 -0.629 RESID 8 (Y): N 119.428 119.428 118.269 1.159 RESID 8 (Y): HA 4.302 4.302 4.635 -0.333 RESID 8 (Y): C 177.544 177.544 178.173 -0.629 RESID 8 (Y): CA 63.600 63.600 61.162 2.438 RESID 8 (Y): CB 38.170 38.170 38.342 -0.172 RESID 8 (Y): H 8.197 8.197 8.508 -0.311 RESID 9 (S): N 116.845 116.845 115.170 1.675 RESID 9 (S): HA 4.241 4.241 4.192 0.049 RESID 9 (S): C 175.982 175.982 176.630 -0.648 RESID 9 (S): CA 62.258 62.258 62.450 -0.192 RESID 9 (S): CB 62.254 62.254 62.839 -0.585 RESID 9 (S): H 8.279 8.279 7.999 0.280 RESID 10 (Q): N 120.862 120.862 120.580 0.282 RESID 10 (Q): HA 4.086 4.086 4.033 0.053 RESID 10 (Q): C 177.779 177.779 178.400 -0.621 RESID 10 (Q): CA 58.742 58.742 58.732 0.010 RESID 10 (Q): CB 27.900 27.900 28.532 -0.632 RESID 10 (Q): H 7.765 7.765 7.580 0.185 RESID 11 (L): N 119.752 119.752 121.171 -1.419 RESID 11 (L): HA 4.394 4.394 4.114 0.280 RESID 11 (L): C 180.357 180.357 178.978 1.379 RESID 11 (L): CA 57.715 57.715 57.916 -0.201 RESID 11 (L): CB 41.938 41.938 41.926 0.012 RESID 11 (L): H 7.805 7.805 7.822 -0.017 RESID 12 (V): N 122.619 122.619 119.217 3.402 RESID 12 (V): HA 3.331 3.331 3.469 -0.138 RESID 12 (V): C 176.841 176.841 178.036 -1.195 RESID 12 (V): CA 68.417 68.417 67.049 1.368 RESID 12 (V): CB 31.319 31.319 31.649 -0.330 RESID 12 (V): H 8.355 8.355 7.787 0.568 RESID 13 (V): N 118.472 118.472 119.832 -1.360 RESID 13 (V): HA 3.394 3.394 3.551 -0.157 RESID 13 (V): C 177.622 177.622 178.307 -0.685 RESID 13 (V): CA 67.767 67.767 66.856 0.911 RESID 13 (V): CB 31.904 31.904 31.535 0.369 RESID 13 (V): H 7.636 7.636 7.414 0.222 RESID 14 (E): N 117.137 117.137 117.869 -0.732 RESID 14 (E): HA 4.074 4.074 4.160 -0.086 RESID 14 (E): C 179.576 179.576 179.298 0.278 RESID 14 (E): CA 58.829 58.829 58.950 -0.122 RESID 14 (E): CB 29.400 29.400 28.916 0.483 RESID 14 (E): H 8.642 8.642 7.834 0.808 RESID 15 (T): N 116.678 116.678 117.508 -0.830 RESID 15 (T): HA 3.859 3.859 4.135 -0.276 RESID 15 (T): C 175.669 175.669 176.257 -0.588 RESID 15 (T): CA 67.743 67.743 67.266 0.477 RESID 15 (T): CB 67.761 67.761 68.504 -0.743 RESID 15 (T): H 8.354 8.354 7.983 0.371 RESID 16 (I): N 121.241 121.241 121.709 -0.468 RESID 16 (I): HA 3.504 3.504 3.817 -0.313 RESID 16 (I): C 179.576 179.576 178.209 1.367 RESID 16 (I): CA 66.854 66.854 64.832 2.022 RESID 16 (I): CB 38.208 38.208 37.458 0.750 RESID 16 (I): H 8.342 8.342 8.082 0.260 RESID 17 (R): N 120.540 120.540 118.679 1.861 RESID 17 (R): HA 3.982 3.982 4.022 -0.040 RESID 17 (R): C 178.482 178.482 178.317 0.165 RESID 17 (R): CA 59.527 59.527 58.821 0.706 RESID 17 (R): CB 30.302 30.302 30.136 0.166 RESID 17 (R): H 8.496 8.496 7.631 0.865 RESID 18 (R): N 118.955 118.955 118.852 0.103 RESID 18 (R): HA 3.990 3.990 4.119 -0.129 RESID 18 (R): C 178.794 178.794 178.262 0.532 RESID 18 (R): CA 59.015 59.015 58.017 0.997 RESID 18 (R): CB 30.111 30.111 29.908 0.203 RESID 18 (R): H 8.257 8.257 7.663 0.594 RESID 19 (L): N 118.486 118.486 116.992 1.494 RESID 19 (L): HA 4.053 4.053 4.245 -0.192 RESID 19 (L): C 179.419 179.419 178.013 1.406 RESID 19 (L): CA 57.102 57.102 55.565 1.537 RESID 19 (L): CB 42.296 42.296 42.574 -0.278 RESID 19 (L): H 8.179 8.179 7.901 0.278 RESID 20 (G): N 104.303 104.303 106.514 -2.211 RESID 20 (G): C 175.200 175.200 175.050 0.150 RESID 20 (G): CA 47.485 47.485 45.347 2.138 RESID 20 (G): H 7.520 7.520 7.598 -0.078 RESID 21 (E): N 118.725 118.725 119.046 -0.321 RESID 21 (E): HA 4.220 4.220 4.339 -0.119 RESID 21 (E): C 179.280 179.280 176.793 2.487 RESID 21 (E): CA 57.569 57.569 56.322 1.246 RESID 21 (E): CB 29.980 29.980 30.855 -0.875 RESID 21 (E): H 8.674 8.674 7.615 1.059 RESID 22 (R): HA 4.005 4.005 4.577 -0.572 RESID 22 (R): C 177.150 177.150 176.989 0.161 RESID 22 (R): CA 59.467 59.467 56.626 2.841 RESID 22 (R): CB 29.953 29.953 30.991 -1.038 RESID 23 (N): N 114.707 114.707 118.083 -3.376 RESID 23 (N): HA 4.998 4.998 4.708 0.290 RESID 23 (N): C 174.888 174.888 174.070 0.818 RESID 23 (N): CA 51.900 51.900 52.684 -0.784 RESID 23 (N): CB 38.504 38.504 40.665 -2.161 RESID 23 (N): H 8.662 8.662 8.224 0.438 RESID 24 (G): N 104.147 104.147 105.388 -1.241 RESID 24 (G): C 172.075 172.075 173.358 -1.283 RESID 24 (G): CA 44.700 44.700 44.430 0.270 RESID 24 (G): H 7.130 7.130 7.643 -0.513 RESID 25 (S): N 113.134 113.134 119.537 -6.403 RESID 25 (S): HA 5.329 5.329 4.623 0.706 RESID 25 (S): C 173.716 173.716 174.309 -0.593 RESID 25 (S): CA 57.259 57.259 57.474 -0.215 RESID 25 (S): CB 66.600 66.600 64.403 2.197 RESID 25 (S): H 8.661 8.661 8.468 0.193 RESID 26 (S): N 121.159 121.159 122.637 -1.478 RESID 26 (S): HA 4.962 4.962 4.570 0.392 RESID 26 (S): C 174.732 174.732 175.746 -1.014 RESID 26 (S): CA 56.600 56.600 57.551 -0.951 RESID 26 (S): CB 65.369 65.369 63.997 1.372 RESID 26 (S): H 8.841 8.841 8.862 -0.021 RESID 27 (L): N 121.372 121.372 124.269 -2.897 RESID 27 (L): HA 4.105 4.105 4.274 -0.169 RESID 27 (L): C 177.935 177.935 177.672 0.263 RESID 27 (L): CA 58.827 58.827 58.005 0.822 RESID 27 (L): CB 40.941 40.941 41.954 -1.013 RESID 27 (L): H 9.303 9.303 9.219 0.084 RESID 28 (A): N 119.606 119.606 121.247 -1.641 RESID 28 (A): HA 4.162 4.162 4.067 0.095 RESID 28 (A): C 180.279 180.279 179.711 0.568 RESID 28 (A): CA 55.725 55.725 55.036 0.689 RESID 28 (A): CB 18.247 18.247 18.157 0.090 RESID 28 (A): H 8.509 8.509 7.650 0.859 RESID 29 (K): N 120.138 120.138 118.866 1.272 RESID 29 (K): HA 4.129 4.129 4.068 0.061 RESID 29 (K): C 178.950 178.950 179.134 -0.184 RESID 29 (K): CA 58.585 58.585 58.854 -0.269 RESID 29 (K): CB 32.483 32.483 31.725 0.758 RESID 29 (K): H 7.873 7.873 7.933 -0.060 RESID 30 (I): N 119.535 119.535 119.026 0.509 RESID 30 (I): HA 3.505 3.505 3.719 -0.214 RESID 30 (I): C 177.466 177.466 177.831 -0.365 RESID 30 (I): CA 65.361 65.361 65.083 0.278 RESID 30 (I): CB 38.622 38.622 38.094 0.528 RESID 30 (I): H 8.505 8.505 8.347 0.158 RESID 31 (Y): N 119.439 119.439 121.233 -1.794 RESID 31 (Y): HA 3.968 3.968 4.042 -0.074 RESID 31 (Y): C 175.513 175.513 177.370 -1.857 RESID 31 (Y): CA 60.900 60.900 62.375 -1.475 RESID 31 (Y): CB 37.939 37.939 38.419 -0.480 RESID 31 (Y): H 9.231 9.231 7.985 1.246 RESID 32 (T): N 113.378 113.378 114.038 -0.660 RESID 32 (T): HA 3.314 3.314 3.942 -0.628 RESID 32 (T): C 175.435 175.435 175.931 -0.496 RESID 32 (T): CA 66.900 66.900 66.390 0.510 RESID 32 (T): CB 68.631 68.631 68.467 0.164 RESID 32 (T): H 7.936 7.936 7.959 -0.023 RESID 33 (E): N 117.565 117.565 117.931 -0.366 RESID 33 (E): HA 4.050 4.050 4.307 -0.257 RESID 33 (E): C 178.716 178.716 178.008 0.708 RESID 33 (E): CA 57.200 57.200 57.660 -0.460 RESID 33 (E): CB 29.963 29.963 29.767 0.196 RESID 33 (E): H 7.359 7.359 7.648 -0.289 RESID 34 (A): N 124.323 124.323 121.601 2.722 RESID 34 (A): HA 3.629 3.629 3.950 -0.321 RESID 34 (A): C 177.232 177.232 177.650 -0.418 RESID 34 (A): CA 54.654 54.654 53.618 1.036 RESID 34 (A): CB 18.291 18.291 18.501 -0.210 RESID 34 (A): H 8.940 8.940 7.371 1.569 RESID 35 (K): N 110.920 110.920 114.648 -3.728 RESID 35 (K): HA 2.779 2.779 3.077 -0.298 RESID 35 (K): C 176.060 176.060 177.033 -0.973 RESID 35 (K): CA 56.704 56.704 57.047 -0.343 RESID 35 (K): CB 30.798 30.798 31.931 -1.133 RESID 35 (K): H 7.277 7.277 7.315 -0.038 RESID 36 (K): N 116.850 116.850 119.995 -3.145 RESID 36 (K): HA 3.920 3.920 4.265 -0.345 RESID 36 (K): C 177.544 177.544 175.669 1.875 RESID 36 (K): CA 56.783 56.783 55.916 0.867 RESID 36 (K): CB 33.044 33.044 31.926 1.118 RESID 36 (K): H 6.808 6.808 7.261 -0.453 RESID 37 (V): N 120.331 120.331 118.795 1.536 RESID 37 (V): HA 4.144 4.144 4.362 -0.218 RESID 37 (V): C 177.134 177.134 175.637 1.497 RESID 37 (V): CA 60.228 60.228 57.768 2.460 RESID 37 (V): CB 31.061 31.061 31.313 -0.252 RESID 37 (V): H 7.413 7.413 7.186 0.227 RESID 38 (P): HA 4.306 4.306 4.333 -0.027 RESID 38 (P): C 176.763 176.763 176.875 -0.112 RESID 38 (P): CA 65.420 65.420 64.899 0.521 RESID 38 (P): CB 31.961 31.961 32.051 -0.090 RESID 39 (W): N 110.211 110.211 115.882 -5.671 RESID 39 (W): HA 4.724 4.724 4.701 0.023 RESID 39 (W): C 176.216 176.216 175.721 0.495 RESID 39 (W): CA 53.500 53.500 54.737 -1.237 RESID 39 (W): CB 28.927 28.927 28.775 0.152 RESID 39 (W): H 6.356 6.356 7.415 -1.059 RESID 40 (F): N 124.624 124.624 123.172 1.452 RESID 40 (F): HA 3.696 3.696 4.160 -0.464 RESID 40 (F): C 174.966 174.966 174.781 0.185 RESID 40 (F): CA 60.208 60.208 58.474 1.734 RESID 40 (F): CB 39.778 39.778 39.585 0.193 RESID 40 (F): H 7.282 7.282 6.904 0.378 RESID 41 (D): N 127.204 127.204 126.198 1.006 RESID 41 (D): HA 4.642 4.642 4.736 -0.094 RESID 41 (D): C 175.904 175.904 176.216 -0.312 RESID 41 (D): CA 53.329 53.329 52.680 0.649 RESID 41 (D): CB 41.280 41.280 42.895 -1.615 RESID 41 (D): H 7.038 7.038 7.972 -0.934 RESID 42 (Q): N 125.531 125.531 123.967 1.564 RESID 42 (Q): HA 4.177 4.177 4.419 -0.242 RESID 42 (Q): C 178.169 178.169 176.887 1.282 RESID 42 (Q): CA 57.959 57.959 57.732 0.227 RESID 42 (Q): CB 27.522 27.522 28.915 -1.393 RESID 42 (Q): H 9.072 9.072 8.838 0.234 RESID 43 (Q): N 118.221 118.221 118.484 -0.263 RESID 43 (Q): HA 4.327 4.327 4.299 0.028 RESID 43 (Q): C 177.154 177.154 178.103 -0.949 RESID 43 (Q): CA 58.141 58.141 57.596 0.545 RESID 43 (Q): CB 29.254 29.254 29.134 0.119 RESID 43 (Q): H 8.356 8.356 7.692 0.664 RESID 44 (N): N 115.402 115.402 116.350 -0.948 RESID 44 (N): HA 4.731 4.731 4.587 0.144 RESID 44 (N): C 175.200 175.200 176.630 -1.430 RESID 44 (N): CA 52.600 52.600 53.182 -0.582 RESID 44 (N): CB 41.059 41.059 38.592 2.467 RESID 44 (N): H 8.163 8.163 8.308 -0.145 RESID 45 (G): N 109.680 109.680 109.039 0.641 RESID 45 (G): C 175.200 175.200 175.757 -0.557 RESID 45 (G): CA 48.200 48.200 46.358 1.842 RESID 45 (G): H 8.094 8.094 7.964 0.130 RESID 46 (R): N 121.367 121.367 121.235 0.132 RESID 46 (R): HA 3.889 3.889 4.399 -0.510 RESID 46 (R): C 178.091 178.091 178.139 -0.048 RESID 46 (R): CA 60.870 60.870 59.459 1.411 RESID 46 (R): CB 29.283 29.283 29.560 -0.277 RESID 46 (R): H 8.893 8.893 7.955 0.938 RESID 47 (T): N 116.630 116.630 116.881 -0.251 RESID 47 (T): HA 3.668 3.668 4.079 -0.411 RESID 47 (T): C 176.060 176.060 176.900 -0.840 RESID 47 (T): CA 66.345 66.345 66.621 -0.276 RESID 47 (T): CB 67.794 67.794 68.552 -0.758 RESID 47 (T): H 7.397 7.397 7.485 -0.088 RESID 48 (Y): N 120.826 120.826 120.628 0.198 RESID 48 (Y): HA 4.413 4.413 4.180 0.233 RESID 48 (Y): C 180.279 180.279 178.230 2.049 RESID 48 (Y): CA 57.920 57.920 59.986 -2.066 RESID 48 (Y): CB 35.100 35.100 37.065 -1.964 RESID 48 (Y): H 7.529 7.529 7.734 -0.205 RESID 49 (L): N 120.670 120.670 120.612 0.058 RESID 49 (L): HA 4.063 4.063 4.235 -0.172 RESID 49 (L): C 178.091 178.091 179.219 -1.128 RESID 49 (L): CA 58.259 58.259 57.565 0.695 RESID 49 (L): CB 42.259 42.259 42.145 0.114 RESID 49 (L): H 8.847 8.847 8.482 0.365 RESID 50 (K): N 119.596 119.596 119.701 -0.105 RESID 50 (K): HA 3.770 3.770 3.913 -0.143 RESID 50 (K): C 179.263 179.263 179.303 -0.040 RESID 50 (K): CA 60.637 60.637 59.396 1.241 RESID 50 (K): CB 31.998 31.998 32.197 -0.199 RESID 50 (K): H 8.001 8.001 7.685 0.316 RESID 51 (Y): N 118.606 118.606 119.403 -0.797 RESID 51 (Y): HA 4.299 4.299 4.316 -0.017 RESID 51 (Y): C 179.107 179.107 178.036 1.071 RESID 51 (Y): CA 60.238 60.238 61.513 -1.275 RESID 51 (Y): CB 37.337 37.337 38.867 -1.530 RESID 51 (Y): H 8.274 8.274 8.497 -0.223 RESID 52 (S): N 117.699 117.699 116.841 0.858 RESID 52 (S): HA 4.227 4.227 4.260 -0.033 RESID 52 (S): C 175.669 175.669 176.692 -1.023 RESID 52 (S): CA 63.312 63.312 62.173 1.139 RESID 52 (S): CB 63.520 63.520 63.395 0.125 RESID 52 (S): H 8.303 8.303 8.001 0.302 RESID 53 (I): N 121.571 121.571 123.701 -2.130 RESID 53 (I): HA 3.281 3.281 3.520 -0.239 RESID 53 (I): C 176.685 176.685 177.374 -0.689 RESID 53 (I): CA 66.039 66.039 65.477 0.562 RESID 53 (I): CB 37.522 37.522 37.343 0.179 RESID 53 (I): H 8.543 8.543 8.495 0.048 RESID 54 (K): N 117.799 117.799 119.909 -2.110 RESID 54 (K): HA 3.877 3.877 3.834 0.043 RESID 54 (K): C 179.107 179.107 178.793 0.314 RESID 54 (K): CA 59.852 59.852 59.700 0.152 RESID 54 (K): CB 32.014 32.014 32.204 -0.190 RESID 54 (K): H 7.572 7.572 7.890 -0.318 RESID 55 (A): N 121.284 121.284 121.707 -0.423 RESID 55 (A): HA 4.115 4.115 4.151 -0.036 RESID 55 (A): C 180.201 180.201 179.942 0.259 RESID 55 (A): CA 54.997 54.997 54.934 0.064 RESID 55 (A): CB 17.920 17.920 18.318 -0.398 RESID 55 (A): H 7.669 7.669 7.875 -0.206 RESID 56 (L): N 119.236 119.236 118.745 0.491 RESID 56 (L): HA 4.420 4.420 4.041 0.379 RESID 56 (L): C 179.966 179.966 178.869 1.097 RESID 56 (L): CA 56.094 56.094 57.504 -1.409 RESID 56 (L): CB 42.361 42.361 41.830 0.531 RESID 56 (L): H 8.302 8.302 7.872 0.430 RESID 57 (V): N 122.357 122.357 119.264 3.093 RESID 57 (V): HA 4.367 4.367 3.970 0.397 RESID 57 (V): C 180.669 180.669 178.699 1.970 RESID 57 (V): CA 65.106 65.106 66.165 -1.059 RESID 57 (V): CB 32.006 32.006 31.511 0.496 RESID 57 (V): H 8.555 8.555 8.209 0.346 RESID 58 (Q): N 120.472 120.472 119.102 1.370 RESID 58 (Q): HA 4.125 4.125 4.094 0.031 RESID 58 (Q): C 177.154 177.154 177.350 -0.196 RESID 58 (Q): CA 58.820 58.820 58.384 0.436 RESID 58 (Q): CB 28.200 28.200 28.754 -0.554 RESID 58 (Q): H 8.078 8.078 7.627 0.451 RESID 59 (N): N 114.176 114.176 116.153 -1.977 RESID 59 (N): HA 4.879 4.879 4.772 0.107 RESID 59 (N): C 175.122 175.122 174.190 0.932 RESID 59 (N): CA 51.580 51.580 53.972 -2.392 RESID 59 (N): CB 37.696 37.696 39.000 -1.304 RESID 59 (N): H 7.704 7.704 7.875 -0.171 RESID 60 (D): N 113.376 113.376 114.389 -1.013 RESID 60 (D): HA 4.463 4.463 4.330 0.133 RESID 60 (D): C 175.279 175.279 176.504 -1.225 RESID 60 (D): CA 56.072 56.072 55.723 0.349 RESID 60 (D): CB 39.909 39.909 39.441 0.468 RESID 60 (D): H 7.900 7.900 7.508 0.392 RESID 61 (T): N 117.382 117.382 113.386 3.996 RESID 61 (T): HA 4.097 4.097 4.380 -0.283 RESID 61 (T): C 174.966 174.966 174.327 0.639 RESID 61 (T): CA 67.141 67.141 66.099 1.042 RESID 61 (T): CB 68.143 68.143 70.004 -1.861 RESID 61 (T): H 8.776 8.776 8.362 0.414 RESID 62 (L): N 118.406 118.406 120.462 -2.056 RESID 62 (L): HA 5.163 5.163 5.314 -0.151 RESID 62 (L): C 175.122 175.122 175.789 -0.667 RESID 62 (L): CA 51.841 51.841 53.353 -1.512 RESID 62 (L): CB 45.465 45.465 45.122 0.343 RESID 62 (L): H 7.653 7.653 7.514 0.139 RESID 63 (L): N 119.075 119.075 122.363 -3.288 RESID 63 (L): HA 4.650 4.650 4.753 -0.103 RESID 63 (L): C 175.904 175.904 175.960 -0.056 RESID 63 (L): CA 53.024 53.024 53.791 -0.767 RESID 63 (L): CB 44.041 44.041 44.020 0.021 RESID 63 (L): H 9.145 9.145 8.814 0.331 RESID 64 (Q): N 123.978 123.978 125.182 -1.204 RESID 64 (Q): HA 4.576 4.576 4.541 0.035 RESID 64 (Q): C 175.435 175.435 175.790 -0.355 RESID 64 (Q): CA 55.026 55.026 56.048 -1.022 RESID 64 (Q): CB 29.256 29.256 28.093 1.163 RESID 64 (Q): H 8.995 8.995 8.875 0.120 RESID 65 (V): N 126.750 126.750 123.521 3.229 RESID 65 (V): HA 4.025 4.025 3.878 0.147 RESID 65 (V): C 175.747 175.747 175.930 -0.183 RESID 65 (V): CA 61.920 61.920 63.478 -1.558 RESID 65 (V): CB 32.502 32.502 31.775 0.727 RESID 65 (V): H 8.520 8.520 8.739 -0.219 RESID 66 (K): N 124.150 124.150 116.199 7.951 RESID 66 (K): HA 4.212 4.212 3.993 0.219 RESID 66 (K): C 176.607 176.607 176.475 0.132 RESID 66 (K): CA 56.776 56.776 56.498 0.278 RESID 66 (K): CB 33.019 33.019 31.152 1.867 RESID 66 (K): H 8.311 8.311 7.346 0.965 RESID 67 (G): N 109.952 109.952 109.199 0.753 RESID 67 (G): C 173.716 173.716 174.707 -0.991 RESID 67 (G): CA 44.902 44.902 45.656 -0.754 RESID 67 (G): H 8.401 8.401 8.474 -0.073 RESID 68 (T): N 111.619 111.619 117.116 -5.497 RESID 68 (T): HA 4.399 4.399 4.289 0.110 RESID 68 (T): C 175.279 175.279 175.642 -0.363 RESID 68 (T): CA 61.243 61.243 61.288 -0.045 RESID 68 (T): CB 69.860 69.860 69.291 0.569 RESID 68 (T): H 8.032 8.032 7.928 0.104 RESID 69 (G): N 111.951 111.951 110.473 1.478 RESID 69 (G): C 174.572 174.572 173.946 0.626 RESID 69 (G): CA 45.580 45.580 44.868 0.712 RESID 69 (G): H 8.581 8.581 8.156 0.425 RESID 70 (A): HA 4.302 4.302 4.528 -0.226 RESID 70 (A): C 177.774 177.774 176.046 1.728 RESID 70 (A): CA 53.061 53.061 51.033 2.028 RESID 70 (A): CB 18.921 18.921 19.692 -0.771 RESID 71 (N): N 115.782 115.782 116.238 -0.456 RESID 71 (N): HA 4.880 4.880 4.453 0.427 RESID 71 (N): C 174.966 174.966 175.110 -0.144 RESID 71 (N): CA 52.744 52.744 53.386 -0.642 RESID 71 (N): CB 39.217 39.217 38.456 0.760 RESID 71 (N): H 8.151 8.151 7.926 0.225 RESID 72 (G): N 107.783 107.783 108.403 -0.620 RESID 72 (G): C 172.700 172.700 174.108 -1.408 RESID 72 (G): CA 44.902 44.902 45.411 -0.509 RESID 72 (G): H 8.051 8.051 8.501 -0.450 RESID 73 (S): N 114.063 114.063 121.856 -7.793 RESID 73 (S): HA 4.484 4.484 4.402 0.082 RESID 73 (S): C 172.480 172.480 172.703 -0.223 RESID 73 (S): CA 56.717 56.717 58.120 -1.403 RESID 73 (S): CB 65.043 65.043 64.944 0.099 RESID 73 (S): H 7.761 7.761 7.757 0.004 RESID 74 (F): N 119.449 119.449 120.446 -0.997 RESID 74 (F): HA 5.482 5.482 5.539 -0.057 RESID 74 (F): C 174.185 174.185 175.915 -1.730 RESID 74 (F): CA 57.461 57.461 56.705 0.756 RESID 74 (F): CB 43.011 43.011 42.813 0.198 RESID 74 (F): H 8.489 8.489 8.381 0.108 RESID 75 (K): N 119.294 119.294 122.035 -2.741 RESID 75 (K): HA 4.959 4.959 4.803 0.156 RESID 75 (K): C 175.669 175.669 174.953 0.716 RESID 75 (K): CA 53.404 53.404 54.215 -0.812 RESID 75 (K): CB 37.239 37.239 36.625 0.614 RESID 75 (K): H 8.894 8.894 8.511 0.383 RESID 76 (L): N 121.201 121.201 121.010 0.191 RESID 76 (L): HA 4.372 4.372 4.725 -0.353 RESID 76 (L): C 177.075 177.075 177.599 -0.524 RESID 76 (L): CA 55.778 55.778 55.248 0.530 RESID 76 (L): CB 41.641 41.641 42.429 -0.788 RESID 76 (L): H 9.023 9.023 8.601 0.422 RESID 77 (N): N 120.222 120.222 122.617 -2.395 RESID 77 (N): HA 4.673 4.673 4.635 0.038 RESID 77 (N): C 175.669 175.669 175.902 -0.233 RESID 77 (N): CA 51.802 51.802 54.999 -3.197 RESID 77 (N): CB 37.863 37.863 38.964 -1.101 RESID 77 (N): H 8.333 8.333 8.742 -0.409 RESID 78 (R): N 125.225 125.225 119.243 5.982 RESID 78 (R): HA 4.213 4.213 4.546 -0.333 RESID 78 (R): C 176.607 176.607 175.626 0.981 RESID 78 (R): CA 57.376 57.376 55.558 1.818 RESID 78 (R): CB 30.041 30.041 30.049 -0.008 RESID 78 (R): H 8.373 8.373 8.404 -0.031 RESID 79 (K): N 119.831 119.831 120.370 -0.539 RESID 79 (K): HA 4.205 4.205 3.855 0.350 RESID 79 (K): C 177.075 177.075 177.051 0.024 RESID 79 (K): CA 57.143 57.143 58.897 -1.754 RESID 79 (K): CB 32.341 32.341 31.714 0.627 RESID 79 (K): H 8.095 8.095 8.779 -0.684 RESID 80 (K): N 119.767 119.767 116.509 3.258 RESID 80 (K): HA 4.304 4.304 4.127 0.177 RESID 80 (K): C 176.607 176.607 176.704 -0.097 RESID 80 (K): CA 56.085 56.085 58.222 -2.137 RESID 80 (K): CB 33.017 33.017 31.119 1.898 RESID 80 (K): H 7.671 7.671 8.295 -0.624 RESID 81 (L): N 121.868 121.868 119.773 2.095 RESID 81 (L): HA 4.357 4.357 4.128 0.229 RESID 81 (L): C 177.214 177.214 178.493 -1.279 RESID 81 (L): CA 55.371 55.371 57.604 -2.233 RESID 81 (L): CB 42.487 42.487 41.659 0.828 RESID 81 (L): H 7.996 7.996 7.475 0.521 RESID 82 (E): N 120.499 120.499 118.375 2.124 RESID 82 (E): HA 4.342 4.342 4.285 0.057 RESID 82 (E): C 175.875 175.875 176.826 -0.951 RESID 82 (E): CA 56.331 56.331 56.233 0.098 RESID 82 (E): CB 30.322 30.322 29.900 0.422 RESID 82 (E): H 8.262 8.262 8.472 -0.210 N HA C CA CB H RESID 4 (Q): 2.676 0.224 -1.040 -1.391 -0.049 0.627 RESID 5 (P): ----- -0.498 ----- 1.274 -0.377 ----- RESID 6 (G): ----- ----- 0.645 1.127 ----- ----- RESID 7 (K): 1.957 0.138 1.739 0.423 -0.504 -0.629 RESID 8 (Y): 1.159 -0.333 -0.629 2.438 -0.172 -0.311 RESID 9 (S): 1.675 0.049 -0.648 -0.192 -0.585 0.280 RESID 10 (Q): 0.282 0.053 -0.621 0.010 -0.632 0.185 RESID 11 (L): -1.419 0.280 1.379 -0.201 0.012 -0.017 RESID 12 (V): 3.402 -0.138 -1.195 1.368 -0.330 0.568 RESID 13 (V): -1.360 -0.157 -0.685 0.911 0.369 0.222 RESID 14 (E): -0.732 -0.086 0.278 -0.122 0.483 0.808 RESID 15 (T): -0.830 -0.276 -0.588 0.477 -0.743 0.371 RESID 16 (I): -0.468 -0.313 1.367 2.022 0.750 0.260 RESID 17 (R): 1.861 -0.040 0.165 0.706 0.166 0.865 RESID 18 (R): 0.103 -0.129 0.532 0.997 0.203 0.594 RESID 19 (L): 1.494 -0.192 1.406 1.537 -0.278 0.278 RESID 20 (G): -2.211 ----- 0.150 2.138 ----- -0.078 RESID 21 (E): -0.321 -0.119 2.487 1.246 -0.875 1.059 RESID 22 (R): ----- -0.572 0.161 2.841 -1.038 ----- RESID 23 (N): -3.376 0.290 0.818 -0.784 -2.161 0.438 RESID 24 (G): -1.241 ----- -1.283 0.270 ----- -0.513 RESID 25 (S): -6.403 0.706 -0.593 -0.215 2.197 0.193 RESID 26 (S): -1.478 0.392 -1.014 -0.951 1.372 -0.021 RESID 27 (L): -2.897 -0.169 0.263 0.822 -1.013 0.084 RESID 28 (A): -1.641 0.095 0.568 0.689 0.090 0.859 RESID 29 (K): 1.272 0.061 -0.184 -0.269 0.758 -0.060 RESID 30 (I): 0.509 -0.214 -0.365 0.278 0.528 0.158 RESID 31 (Y): -1.794 -0.074 -1.857 -1.475 -0.480 1.246 RESID 32 (T): -0.660 -0.628 -0.496 0.510 0.164 -0.023 RESID 33 (E): -0.366 -0.257 0.708 -0.460 0.196 -0.289 RESID 34 (A): 2.722 -0.321 -0.418 1.036 -0.210 1.569 RESID 35 (K): -3.728 -0.298 -0.973 -0.343 -1.133 -0.038 RESID 36 (K): -3.145 -0.345 1.875 0.867 1.118 -0.453 RESID 37 (V): 1.536 -0.218 1.497 2.460 -0.252 0.227 RESID 38 (P): ----- -0.027 -0.112 0.521 -0.090 ----- RESID 39 (W): -5.671 0.023 0.495 -1.237 0.152 -1.059 RESID 40 (F): 1.452 -0.464 0.185 1.734 0.193 0.378 RESID 41 (D): 1.006 -0.094 -0.312 0.649 -1.615 -0.934 RESID 42 (Q): 1.564 -0.242 1.282 0.227 -1.393 0.234 RESID 43 (Q): -0.263 0.028 -0.949 0.545 0.119 0.664 RESID 44 (N): -0.948 0.144 -1.430 -0.582 2.467 -0.145 RESID 45 (G): 0.641 ----- -0.557 1.842 ----- 0.130 RESID 46 (R): 0.132 -0.510 -0.048 1.411 -0.277 0.938 RESID 47 (T): -0.251 -0.411 -0.840 -0.276 -0.758 -0.088 RESID 48 (Y): 0.198 0.233 2.049 -2.066 -1.964 -0.205 RESID 49 (L): 0.058 -0.172 -1.128 0.695 0.114 0.365 RESID 50 (K): -0.105 -0.143 -0.040 1.241 -0.199 0.316 RESID 51 (Y): -0.797 -0.017 1.071 -1.275 -1.530 -0.223 RESID 52 (S): 0.858 -0.033 -1.023 1.139 0.125 0.302 RESID 53 (I): -2.130 -0.239 -0.689 0.562 0.179 0.048 RESID 54 (K): -2.110 0.043 0.314 0.152 -0.190 -0.318 RESID 55 (A): -0.423 -0.036 0.259 0.064 -0.398 -0.206 RESID 56 (L): 0.491 0.379 1.097 -1.409 0.531 0.430 RESID 57 (V): 3.093 0.397 1.970 -1.059 0.496 0.346 RESID 58 (Q): 1.370 0.031 -0.196 0.436 -0.554 0.451 RESID 59 (N): -1.977 0.107 0.932 -2.392 -1.304 -0.171 RESID 60 (D): -1.013 0.133 -1.225 0.349 0.468 0.392 RESID 61 (T): 3.996 -0.283 0.639 1.042 -1.861 0.414 RESID 62 (L): -2.056 -0.151 -0.667 -1.512 0.343 0.139 RESID 63 (L): -3.288 -0.103 -0.056 -0.767 0.021 0.331 RESID 64 (Q): -1.204 0.035 -0.355 -1.022 1.163 0.120 RESID 65 (V): 3.229 0.147 -0.183 -1.558 0.727 -0.219 RESID 66 (K): 7.951 0.219 0.132 0.278 1.867 0.965 RESID 67 (G): 0.753 ----- -0.991 -0.754 ----- -0.073 RESID 68 (T): -5.497 0.110 -0.363 -0.045 0.569 0.104 RESID 69 (G): 1.478 ----- 0.626 0.712 ----- 0.425 RESID 70 (A): ----- -0.226 1.728 2.028 -0.771 ----- RESID 71 (N): -0.456 0.427 -0.144 -0.642 0.760 0.225 RESID 72 (G): -0.620 ----- -1.408 -0.509 ----- -0.450 RESID 73 (S): -7.793 0.082 -0.223 -1.403 0.099 0.004 RESID 74 (F): -0.997 -0.057 -1.730 0.756 0.198 0.108 RESID 75 (K): -2.741 0.156 0.716 -0.812 0.614 0.383 RESID 76 (L): 0.191 -0.353 -0.524 0.530 -0.788 0.422 RESID 77 (N): -2.395 0.038 -0.233 -3.197 -1.101 -0.409 RESID 78 (R): 5.982 -0.333 0.981 1.818 -0.008 -0.031 RESID 79 (K): -0.539 0.350 0.024 -1.754 0.627 -0.684 RESID 80 (K): 3.258 0.177 -0.097 -2.137 1.898 -0.624 RESID 81 (L): 2.095 0.229 -1.279 -2.233 0.828 0.521 RESID 82 (E): 2.124 0.057 -0.951 0.098 0.422 -0.210 DATA CS_STAT_INFO N RMS: 2.562 ppm Count: 74 Average Difference: 0.200 +/- 2.572 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 87 Average Difference: 0.009 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.960 ppm Count: 79 Average Difference: -0.011 +/- 0.966 ppm DATA CS_STAT_INFO CA RMS: 1.246 ppm Count: 80 Average Difference: -0.113 +/- 1.248 ppm DATA CS_STAT_INFO CB RMS: 0.902 ppm Count: 73 Average Difference: 0.023 +/- 0.908 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 74 Average Difference: -0.156 +/- 0.477 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.270 4.270 4.562 -0.292 RESID 3 (M): C 175.362 175.362 174.160 1.202 RESID 3 (M): CA 55.318 55.318 55.089 0.229 RESID 3 (M): CB 32.724 32.724 34.293 -1.569 RESID 4 (Q): N 122.983 122.983 125.492 -2.509 RESID 4 (Q): HA 4.563 4.563 4.760 -0.197 RESID 4 (Q): C 173.835 173.835 174.324 -0.489 RESID 4 (Q): CA 53.521 53.521 53.981 -0.460 RESID 4 (Q): CB 28.765 28.765 29.077 -0.312 RESID 4 (Q): H 8.267 8.267 8.361 -0.094 RESID 5 (P): HA 3.968 3.968 4.405 -0.437 RESID 5 (P): CA 63.992 63.992 62.884 1.108 RESID 5 (P): CB 31.696 31.696 31.775 -0.079 RESID 6 (G): C 175.512 175.512 175.487 0.025 RESID 6 (G): CA 46.036 46.036 44.415 1.621 RESID 7 (K): N 121.187 121.187 118.779 2.408 RESID 7 (K): HA 4.152 4.152 4.035 0.117 RESID 7 (K): C 179.107 179.107 178.086 1.021 RESID 7 (K): CA 57.955 57.955 57.590 0.365 RESID 7 (K): CB 31.641 31.641 31.715 -0.074 RESID 7 (K): H 7.788 7.788 8.562 -0.774 RESID 8 (Y): N 119.428 119.428 121.150 -1.722 RESID 8 (Y): HA 4.302 4.302 4.681 -0.379 RESID 8 (Y): C 177.544 177.544 178.018 -0.474 RESID 8 (Y): CA 63.600 63.600 61.537 2.063 RESID 8 (Y): CB 38.170 38.170 38.017 0.153 RESID 8 (Y): H 8.197 8.197 8.031 0.166 RESID 9 (S): N 116.845 116.845 114.876 1.969 RESID 9 (S): HA 4.241 4.241 4.169 0.072 RESID 9 (S): C 175.982 175.982 176.600 -0.618 RESID 9 (S): CA 62.258 62.258 62.553 -0.295 RESID 9 (S): CB 62.254 62.254 62.946 -0.692 RESID 9 (S): H 8.279 8.279 7.959 0.320 RESID 10 (Q): N 120.862 120.862 120.330 0.532 RESID 10 (Q): HA 4.086 4.086 4.092 -0.006 RESID 10 (Q): C 177.779 177.779 178.360 -0.581 RESID 10 (Q): CA 58.742 58.742 58.647 0.095 RESID 10 (Q): CB 27.900 27.900 28.552 -0.652 RESID 10 (Q): H 7.765 7.765 7.738 0.027 RESID 11 (L): N 119.752 119.752 121.434 -1.682 RESID 11 (L): HA 4.394 4.394 4.160 0.234 RESID 11 (L): C 180.357 180.357 178.444 1.913 RESID 11 (L): CA 57.715 57.715 57.983 -0.268 RESID 11 (L): CB 41.938 41.938 41.959 -0.021 RESID 11 (L): H 7.805 7.805 7.860 -0.055 RESID 12 (V): N 122.619 122.619 118.916 3.703 RESID 12 (V): HA 3.331 3.331 3.581 -0.250 RESID 12 (V): C 176.841 176.841 177.954 -1.113 RESID 12 (V): CA 68.417 68.417 67.135 1.282 RESID 12 (V): CB 31.319 31.319 31.658 -0.339 RESID 12 (V): H 8.355 8.355 7.749 0.606 RESID 13 (V): N 118.472 118.472 119.778 -1.306 RESID 13 (V): HA 3.394 3.394 3.537 -0.143 RESID 13 (V): C 177.622 177.622 178.179 -0.557 RESID 13 (V): CA 67.767 67.767 67.063 0.704 RESID 13 (V): CB 31.904 31.904 31.422 0.482 RESID 13 (V): H 7.636 7.636 7.651 -0.015 RESID 14 (E): N 117.137 117.137 118.901 -1.764 RESID 14 (E): HA 4.074 4.074 4.112 -0.038 RESID 14 (E): C 179.576 179.576 179.229 0.347 RESID 14 (E): CA 58.829 58.829 59.601 -0.772 RESID 14 (E): CB 29.400 29.400 29.280 0.120 RESID 14 (E): H 8.642 8.642 8.130 0.512 RESID 15 (T): N 116.678 116.678 117.419 -0.741 RESID 15 (T): HA 3.859 3.859 4.003 -0.144 RESID 15 (T): C 175.669 175.669 176.637 -0.968 RESID 15 (T): CA 67.743 67.743 67.428 0.315 RESID 15 (T): CB 67.761 67.761 68.718 -0.957 RESID 15 (T): H 8.354 8.354 8.092 0.262 RESID 16 (I): N 121.241 121.241 120.969 0.272 RESID 16 (I): HA 3.504 3.504 3.669 -0.165 RESID 16 (I): C 179.576 179.576 177.416 2.160 RESID 16 (I): CA 66.854 66.854 65.559 1.294 RESID 16 (I): CB 38.208 38.208 37.586 0.622 RESID 16 (I): H 8.342 8.342 7.998 0.344 RESID 17 (R): N 120.540 120.540 120.485 0.055 RESID 17 (R): HA 3.982 3.982 4.016 -0.034 RESID 17 (R): C 178.482 178.482 178.925 -0.443 RESID 17 (R): CA 59.527 59.527 59.694 -0.167 RESID 17 (R): CB 30.302 30.302 30.153 0.149 RESID 17 (R): H 8.496 8.496 7.774 0.722 RESID 18 (R): N 118.955 118.955 118.324 0.631 RESID 18 (R): HA 3.990 3.990 4.155 -0.165 RESID 18 (R): C 178.794 178.794 178.541 0.253 RESID 18 (R): CA 59.015 59.015 57.897 1.118 RESID 18 (R): CB 30.111 30.111 29.684 0.427 RESID 18 (R): H 8.257 8.257 8.230 0.027 RESID 19 (L): N 118.486 118.486 117.187 1.299 RESID 19 (L): HA 4.053 4.053 4.303 -0.250 RESID 19 (L): C 179.419 179.419 178.000 1.419 RESID 19 (L): CA 57.102 57.102 55.438 1.664 RESID 19 (L): CB 42.296 42.296 42.369 -0.073 RESID 19 (L): H 8.179 8.179 7.835 0.344 RESID 20 (G): N 104.303 104.303 106.062 -1.759 RESID 20 (G): C 175.200 175.200 174.887 0.313 RESID 20 (G): CA 47.485 47.485 45.002 2.482 RESID 20 (G): H 7.520 7.520 7.621 -0.101 RESID 21 (E): N 118.725 118.725 121.121 -2.396 RESID 21 (E): HA 4.220 4.220 4.200 0.020 RESID 21 (E): C 179.280 179.280 176.738 2.542 RESID 21 (E): CA 57.569 57.569 55.917 1.652 RESID 21 (E): CB 29.980 29.980 28.241 1.739 RESID 21 (E): H 8.674 8.674 8.069 0.605 RESID 22 (R): HA 4.005 4.005 4.180 -0.175 RESID 22 (R): C 177.150 177.150 176.616 0.534 RESID 22 (R): CA 59.467 59.467 58.364 1.103 RESID 22 (R): CB 29.953 29.953 30.558 -0.605 RESID 23 (N): N 114.707 114.707 116.463 -1.756 RESID 23 (N): HA 4.998 4.998 4.629 0.369 RESID 23 (N): C 174.888 174.888 174.981 -0.093 RESID 23 (N): CA 51.900 51.900 54.013 -2.113 RESID 23 (N): CB 38.504 38.504 39.659 -1.155 RESID 23 (N): H 8.662 8.662 8.430 0.232 RESID 24 (G): N 104.147 104.147 105.586 -1.439 RESID 24 (G): C 172.075 172.075 172.525 -0.450 RESID 24 (G): CA 44.700 44.700 44.508 0.192 RESID 24 (G): H 7.130 7.130 7.649 -0.519 RESID 25 (S): N 113.134 113.134 118.571 -5.437 RESID 25 (S): HA 5.329 5.329 4.948 0.381 RESID 25 (S): C 173.716 173.716 175.241 -1.525 RESID 25 (S): CA 57.259 57.259 56.087 1.172 RESID 25 (S): CB 66.600 66.600 64.797 1.803 RESID 25 (S): H 8.661 8.661 8.577 0.084 RESID 26 (S): N 121.159 121.159 123.979 -2.820 RESID 26 (S): HA 4.962 4.962 4.448 0.514 RESID 26 (S): C 174.732 174.732 175.904 -1.172 RESID 26 (S): CA 56.600 56.600 58.398 -1.798 RESID 26 (S): CB 65.369 65.369 63.927 1.442 RESID 26 (S): H 8.841 8.841 9.016 -0.175 RESID 27 (L): N 121.372 121.372 126.906 -5.534 RESID 27 (L): HA 4.105 4.105 4.256 -0.151 RESID 27 (L): C 177.935 177.935 177.692 0.243 RESID 27 (L): CA 58.827 58.827 58.010 0.818 RESID 27 (L): CB 40.941 40.941 41.996 -1.055 RESID 27 (L): H 9.303 9.303 8.379 0.924 RESID 28 (A): N 119.606 119.606 121.026 -1.420 RESID 28 (A): HA 4.162 4.162 4.052 0.110 RESID 28 (A): C 180.279 180.279 179.297 0.982 RESID 28 (A): CA 55.725 55.725 55.275 0.450 RESID 28 (A): CB 18.247 18.247 18.023 0.224 RESID 28 (A): H 8.509 8.509 7.591 0.918 RESID 29 (K): N 120.138 120.138 118.951 1.187 RESID 29 (K): HA 4.129 4.129 4.125 0.004 RESID 29 (K): C 178.950 178.950 178.639 0.311 RESID 29 (K): CA 58.585 58.585 58.256 0.329 RESID 29 (K): CB 32.483 32.483 31.835 0.648 RESID 29 (K): H 7.873 7.873 7.731 0.142 RESID 30 (I): N 119.535 119.535 120.003 -0.468 RESID 30 (I): HA 3.505 3.505 3.709 -0.204 RESID 30 (I): C 177.466 177.466 177.867 -0.401 RESID 30 (I): CA 65.361 65.361 65.419 -0.058 RESID 30 (I): CB 38.622 38.622 38.160 0.462 RESID 30 (I): H 8.505 8.505 8.251 0.254 RESID 31 (Y): N 119.439 119.439 120.868 -1.429 RESID 31 (Y): HA 3.968 3.968 4.038 -0.070 RESID 31 (Y): C 175.513 175.513 177.294 -1.781 RESID 31 (Y): CA 60.900 60.900 62.556 -1.656 RESID 31 (Y): CB 37.939 37.939 38.339 -0.400 RESID 31 (Y): H 9.231 9.231 8.241 0.990 RESID 32 (T): N 113.378 113.378 114.772 -1.394 RESID 32 (T): HA 3.314 3.314 3.898 -0.584 RESID 32 (T): C 175.435 175.435 176.039 -0.604 RESID 32 (T): CA 66.900 66.900 66.165 0.735 RESID 32 (T): CB 68.631 68.631 68.565 0.066 RESID 32 (T): H 7.936 7.936 7.876 0.060 RESID 33 (E): N 117.565 117.565 119.378 -1.813 RESID 33 (E): HA 4.050 4.050 4.178 -0.128 RESID 33 (E): C 178.716 178.716 178.065 0.651 RESID 33 (E): CA 57.200 57.200 57.952 -0.752 RESID 33 (E): CB 29.963 29.963 29.281 0.682 RESID 33 (E): H 7.359 7.359 7.688 -0.329 RESID 34 (A): N 124.323 124.323 122.589 1.734 RESID 34 (A): HA 3.629 3.629 3.805 -0.176 RESID 34 (A): C 177.232 177.232 177.736 -0.504 RESID 34 (A): CA 54.654 54.654 54.202 0.452 RESID 34 (A): CB 18.291 18.291 18.418 -0.127 RESID 34 (A): H 8.940 8.940 7.514 1.426 RESID 35 (K): N 110.920 110.920 113.997 -3.077 RESID 35 (K): HA 2.779 2.779 3.440 -0.661 RESID 35 (K): C 176.060 176.060 177.003 -0.943 RESID 35 (K): CA 56.704 56.704 57.120 -0.416 RESID 35 (K): CB 30.798 30.798 31.294 -0.496 RESID 35 (K): H 7.277 7.277 7.409 -0.132 RESID 36 (K): N 116.850 116.850 117.734 -0.884 RESID 36 (K): HA 3.920 3.920 4.155 -0.235 RESID 36 (K): C 177.544 177.544 176.812 0.732 RESID 36 (K): CA 56.783 56.783 56.427 0.356 RESID 36 (K): CB 33.044 33.044 33.220 -0.176 RESID 36 (K): H 6.808 6.808 7.112 -0.304 RESID 37 (V): N 120.331 120.331 119.718 0.613 RESID 37 (V): HA 4.144 4.144 4.160 -0.016 RESID 37 (V): C 177.134 177.134 175.674 1.460 RESID 37 (V): CA 60.228 60.228 59.500 0.728 RESID 37 (V): CB 31.061 31.061 30.747 0.314 RESID 37 (V): H 7.413 7.413 6.872 0.541 RESID 38 (P): HA 4.306 4.306 4.261 0.045 RESID 38 (P): C 176.763 176.763 176.703 0.060 RESID 38 (P): CA 65.420 65.420 64.992 0.428 RESID 38 (P): CB 31.961 31.961 31.893 0.068 RESID 39 (W): N 110.211 110.211 114.498 -4.287 RESID 39 (W): HA 4.724 4.724 4.685 0.039 RESID 39 (W): C 176.216 176.216 175.755 0.461 RESID 39 (W): CA 53.500 53.500 55.391 -1.891 RESID 39 (W): CB 28.927 28.927 29.030 -0.103 RESID 39 (W): H 6.356 6.356 7.351 -0.995 RESID 40 (F): N 124.624 124.624 123.489 1.135 RESID 40 (F): HA 3.696 3.696 4.124 -0.428 RESID 40 (F): C 174.966 174.966 175.576 -0.610 RESID 40 (F): CA 60.208 60.208 58.652 1.556 RESID 40 (F): CB 39.778 39.778 39.654 0.124 RESID 40 (F): H 7.282 7.282 7.031 0.251 RESID 41 (D): N 127.204 127.204 127.590 -0.386 RESID 41 (D): HA 4.642 4.642 4.775 -0.133 RESID 41 (D): C 175.904 175.904 175.997 -0.093 RESID 41 (D): CA 53.329 53.329 53.131 0.198 RESID 41 (D): CB 41.280 41.280 42.984 -1.704 RESID 41 (D): H 7.038 7.038 8.004 -0.966 RESID 42 (Q): N 125.531 125.531 123.853 1.678 RESID 42 (Q): HA 4.177 4.177 4.423 -0.246 RESID 42 (Q): C 178.169 178.169 176.778 1.391 RESID 42 (Q): CA 57.959 57.959 57.487 0.472 RESID 42 (Q): CB 27.522 27.522 28.823 -1.301 RESID 42 (Q): H 9.072 9.072 8.827 0.245 RESID 43 (Q): N 118.221 118.221 117.683 0.538 RESID 43 (Q): HA 4.327 4.327 4.378 -0.051 RESID 43 (Q): C 177.154 177.154 177.577 -0.423 RESID 43 (Q): CA 58.141 58.141 57.342 0.799 RESID 43 (Q): CB 29.254 29.254 29.936 -0.682 RESID 43 (Q): H 8.356 8.356 7.675 0.681 RESID 44 (N): N 115.402 115.402 116.068 -0.666 RESID 44 (N): HA 4.731 4.731 4.534 0.197 RESID 44 (N): C 175.200 175.200 176.589 -1.389 RESID 44 (N): CA 52.600 52.600 54.187 -1.587 RESID 44 (N): CB 41.059 41.059 39.262 1.797 RESID 44 (N): H 8.163 8.163 8.435 -0.272 RESID 45 (G): N 109.680 109.680 108.655 1.025 RESID 45 (G): C 175.200 175.200 175.515 -0.315 RESID 45 (G): CA 48.200 48.200 46.614 1.586 RESID 45 (G): H 8.094 8.094 7.949 0.145 RESID 46 (R): N 121.367 121.367 119.814 1.553 RESID 46 (R): HA 3.889 3.889 4.407 -0.518 RESID 46 (R): C 178.091 178.091 177.712 0.379 RESID 46 (R): CA 60.870 60.870 59.823 1.047 RESID 46 (R): CB 29.283 29.283 29.802 -0.518 RESID 46 (R): H 8.893 8.893 8.341 0.552 RESID 47 (T): N 116.630 116.630 116.979 -0.349 RESID 47 (T): HA 3.668 3.668 4.058 -0.390 RESID 47 (T): C 176.060 176.060 176.854 -0.794 RESID 47 (T): CA 66.345 66.345 67.485 -1.140 RESID 47 (T): CB 67.794 67.794 68.025 -0.231 RESID 47 (T): H 7.397 7.397 7.515 -0.118 RESID 48 (Y): N 120.826 120.826 120.053 0.773 RESID 48 (Y): HA 4.413 4.413 4.306 0.107 RESID 48 (Y): C 180.279 180.279 178.200 2.079 RESID 48 (Y): CA 57.920 57.920 59.496 -1.577 RESID 48 (Y): CB 35.100 35.100 36.739 -1.639 RESID 48 (Y): H 7.529 7.529 7.479 0.050 RESID 49 (L): N 120.670 120.670 121.127 -0.457 RESID 49 (L): HA 4.063 4.063 4.076 -0.013 RESID 49 (L): C 178.091 178.091 178.810 -0.719 RESID 49 (L): CA 58.259 58.259 58.103 0.156 RESID 49 (L): CB 42.259 42.259 41.710 0.549 RESID 49 (L): H 8.847 8.847 8.338 0.509 RESID 50 (K): N 119.596 119.596 119.615 -0.019 RESID 50 (K): HA 3.770 3.770 3.807 -0.037 RESID 50 (K): C 179.263 179.263 179.025 0.238 RESID 50 (K): CA 60.637 60.637 59.657 0.980 RESID 50 (K): CB 31.998 31.998 32.271 -0.273 RESID 50 (K): H 8.001 8.001 7.993 0.008 RESID 51 (Y): N 118.606 118.606 118.327 0.279 RESID 51 (Y): HA 4.299 4.299 4.302 -0.003 RESID 51 (Y): C 179.107 179.107 178.357 0.750 RESID 51 (Y): CA 60.238 60.238 61.543 -1.305 RESID 51 (Y): CB 37.337 37.337 38.476 -1.139 RESID 51 (Y): H 8.274 8.274 8.107 0.167 RESID 52 (S): N 117.699 117.699 116.936 0.763 RESID 52 (S): HA 4.227 4.227 4.183 0.044 RESID 52 (S): C 175.669 175.669 176.436 -0.767 RESID 52 (S): CA 63.312 63.312 62.493 0.819 RESID 52 (S): CB 63.520 63.520 63.328 0.192 RESID 52 (S): H 8.303 8.303 8.024 0.279 RESID 53 (I): N 121.571 121.571 122.620 -1.049 RESID 53 (I): HA 3.281 3.281 3.469 -0.188 RESID 53 (I): C 176.685 176.685 177.162 -0.477 RESID 53 (I): CA 66.039 66.039 65.703 0.336 RESID 53 (I): CB 37.522 37.522 37.540 -0.018 RESID 53 (I): H 8.543 8.543 8.280 0.263 RESID 54 (K): N 117.799 117.799 119.751 -1.952 RESID 54 (K): HA 3.877 3.877 3.836 0.041 RESID 54 (K): C 179.107 179.107 178.806 0.301 RESID 54 (K): CA 59.852 59.852 59.673 0.179 RESID 54 (K): CB 32.014 32.014 32.262 -0.248 RESID 54 (K): H 7.572 7.572 7.929 -0.357 RESID 55 (A): N 121.284 121.284 121.986 -0.702 RESID 55 (A): HA 4.115 4.115 4.147 -0.032 RESID 55 (A): C 180.201 180.201 179.960 0.241 RESID 55 (A): CA 54.997 54.997 54.967 0.030 RESID 55 (A): CB 17.920 17.920 18.310 -0.390 RESID 55 (A): H 7.669 7.669 7.723 -0.054 RESID 56 (L): N 119.236 119.236 118.608 0.628 RESID 56 (L): HA 4.420 4.420 4.058 0.362 RESID 56 (L): C 179.966 179.966 178.912 1.054 RESID 56 (L): CA 56.094 56.094 57.336 -1.242 RESID 56 (L): CB 42.361 42.361 41.681 0.680 RESID 56 (L): H 8.302 8.302 7.816 0.486 RESID 57 (V): N 122.357 122.357 119.918 2.439 RESID 57 (V): HA 4.367 4.367 4.025 0.342 RESID 57 (V): C 180.669 180.669 178.757 1.912 RESID 57 (V): CA 65.106 65.106 65.806 -0.700 RESID 57 (V): CB 32.006 32.006 31.655 0.351 RESID 57 (V): H 8.555 8.555 8.142 0.413 RESID 58 (Q): N 120.472 120.472 119.292 1.180 RESID 58 (Q): HA 4.125 4.125 4.105 0.020 RESID 58 (Q): C 177.154 177.154 177.584 -0.430 RESID 58 (Q): CA 58.820 58.820 58.415 0.405 RESID 58 (Q): CB 28.200 28.200 28.597 -0.397 RESID 58 (Q): H 8.078 8.078 7.796 0.282 RESID 59 (N): N 114.176 114.176 115.826 -1.650 RESID 59 (N): HA 4.879 4.879 4.767 0.112 RESID 59 (N): C 175.122 175.122 174.204 0.918 RESID 59 (N): CA 51.580 51.580 53.976 -2.396 RESID 59 (N): CB 37.696 37.696 38.776 -1.080 RESID 59 (N): H 7.704 7.704 7.772 -0.068 RESID 60 (D): N 113.376 113.376 116.044 -2.668 RESID 60 (D): HA 4.463 4.463 4.316 0.147 RESID 60 (D): C 175.279 175.279 176.211 -0.932 RESID 60 (D): CA 56.072 56.072 55.614 0.458 RESID 60 (D): CB 39.909 39.909 39.232 0.677 RESID 60 (D): H 7.900 7.900 7.732 0.168 RESID 61 (T): N 117.382 117.382 113.190 4.192 RESID 61 (T): HA 4.097 4.097 4.291 -0.194 RESID 61 (T): C 174.966 174.966 174.373 0.593 RESID 61 (T): CA 67.141 67.141 65.802 1.339 RESID 61 (T): CB 68.143 68.143 69.803 -1.660 RESID 61 (T): H 8.776 8.776 8.373 0.403 RESID 62 (L): N 118.406 118.406 120.411 -2.005 RESID 62 (L): HA 5.163 5.163 5.402 -0.239 RESID 62 (L): C 175.122 175.122 175.574 -0.452 RESID 62 (L): CA 51.841 51.841 53.283 -1.442 RESID 62 (L): CB 45.465 45.465 45.766 -0.300 RESID 62 (L): H 7.653 7.653 7.666 -0.013 RESID 63 (L): N 119.075 119.075 121.344 -2.269 RESID 63 (L): HA 4.650 4.650 4.785 -0.135 RESID 63 (L): C 175.904 175.904 175.771 0.133 RESID 63 (L): CA 53.024 53.024 53.676 -0.652 RESID 63 (L): CB 44.041 44.041 44.959 -0.918 RESID 63 (L): H 9.145 9.145 8.734 0.411 RESID 64 (Q): N 123.978 123.978 123.998 -0.020 RESID 64 (Q): HA 4.576 4.576 4.424 0.152 RESID 64 (Q): C 175.435 175.435 175.058 0.377 RESID 64 (Q): CA 55.026 55.026 55.900 -0.874 RESID 64 (Q): CB 29.256 29.256 28.675 0.581 RESID 64 (Q): H 8.995 8.995 8.763 0.232 RESID 65 (V): N 126.750 126.750 128.411 -1.661 RESID 65 (V): HA 4.025 4.025 4.268 -0.243 RESID 65 (V): C 175.747 175.747 174.248 1.499 RESID 65 (V): CA 61.920 61.920 61.091 0.829 RESID 65 (V): CB 32.502 32.502 32.903 -0.401 RESID 65 (V): H 8.520 8.520 8.702 -0.182 RESID 66 (K): N 124.150 124.150 125.719 -1.569 RESID 66 (K): HA 4.212 4.212 4.917 -0.705 RESID 66 (K): C 176.607 176.607 177.464 -0.857 RESID 66 (K): CA 56.776 56.776 55.097 1.679 RESID 66 (K): CB 33.019 33.019 32.791 0.229 RESID 66 (K): H 8.311 8.311 8.525 -0.214 RESID 67 (G): N 109.952 109.952 114.852 -4.900 RESID 67 (G): C 173.716 173.716 174.817 -1.101 RESID 67 (G): CA 44.902 44.902 45.713 -0.811 RESID 67 (G): H 8.401 8.401 8.445 -0.044 RESID 68 (T): N 111.619 111.619 112.320 -0.701 RESID 68 (T): HA 4.399 4.399 4.515 -0.116 RESID 68 (T): C 175.279 175.279 175.305 -0.026 RESID 68 (T): CA 61.243 61.243 58.971 2.272 RESID 68 (T): CB 69.860 69.860 69.467 0.393 RESID 68 (T): H 8.032 8.032 7.830 0.202 RESID 69 (G): N 111.951 111.951 108.523 3.428 RESID 69 (G): C 174.572 174.572 172.789 1.783 RESID 69 (G): CA 45.580 45.580 44.982 0.598 RESID 69 (G): H 8.581 8.581 7.824 0.757 RESID 70 (A): HA 4.302 4.302 4.803 -0.501 RESID 70 (A): C 177.774 177.774 176.666 1.108 RESID 70 (A): CA 53.061 53.061 50.944 2.118 RESID 70 (A): CB 18.921 18.921 20.795 -1.874 RESID 71 (N): N 115.782 115.782 119.122 -3.340 RESID 71 (N): HA 4.880 4.880 4.427 0.453 RESID 71 (N): C 174.966 174.966 175.702 -0.736 RESID 71 (N): CA 52.744 52.744 55.286 -2.542 RESID 71 (N): CB 39.217 39.217 38.199 1.018 RESID 71 (N): H 8.151 8.151 8.668 -0.517 RESID 72 (G): N 107.783 107.783 107.473 0.310 RESID 72 (G): C 172.700 172.700 172.444 0.256 RESID 72 (G): CA 44.902 44.902 44.004 0.898 RESID 72 (G): H 8.051 8.051 7.993 0.058 RESID 73 (S): N 114.063 114.063 119.590 -5.527 RESID 73 (S): HA 4.484 4.484 4.892 -0.408 RESID 73 (S): C 172.480 172.480 172.580 -0.100 RESID 73 (S): CA 56.717 56.717 56.957 -0.240 RESID 73 (S): CB 65.043 65.043 65.729 -0.686 RESID 73 (S): H 7.761 7.761 7.974 -0.213 RESID 74 (F): N 119.449 119.449 119.282 0.167 RESID 74 (F): HA 5.482 5.482 5.713 -0.231 RESID 74 (F): C 174.185 174.185 174.734 -0.549 RESID 74 (F): CA 57.461 57.461 56.643 0.818 RESID 74 (F): CB 43.011 43.011 43.762 -0.751 RESID 74 (F): H 8.489 8.489 8.789 -0.300 RESID 75 (K): N 119.294 119.294 119.607 -0.313 RESID 75 (K): HA 4.959 4.959 4.838 0.121 RESID 75 (K): C 175.669 175.669 174.589 1.080 RESID 75 (K): CA 53.404 53.404 54.689 -1.285 RESID 75 (K): CB 37.239 37.239 36.332 0.907 RESID 75 (K): H 8.894 8.894 8.381 0.513 RESID 76 (L): N 121.201 121.201 121.000 0.201 RESID 76 (L): HA 4.372 4.372 4.644 -0.272 RESID 76 (L): C 177.075 177.075 177.276 -0.201 RESID 76 (L): CA 55.778 55.778 54.900 0.878 RESID 76 (L): CB 41.641 41.641 42.270 -0.629 RESID 76 (L): H 9.023 9.023 8.711 0.312 RESID 77 (N): N 120.222 120.222 121.027 -0.805 RESID 77 (N): HA 4.673 4.673 4.768 -0.095 RESID 77 (N): C 175.669 175.669 175.345 0.324 RESID 77 (N): CA 51.802 51.802 53.098 -1.296 RESID 77 (N): CB 37.863 37.863 39.101 -1.238 RESID 77 (N): H 8.333 8.333 8.318 0.015 RESID 78 (R): N 125.225 125.225 122.923 2.302 RESID 78 (R): HA 4.213 4.213 4.228 -0.015 RESID 78 (R): C 176.607 176.607 176.786 -0.179 RESID 78 (R): CA 57.376 57.376 57.968 -0.592 RESID 78 (R): CB 30.041 30.041 30.401 -0.360 RESID 78 (R): H 8.373 8.373 8.703 -0.330 RESID 79 (K): N 119.831 119.831 118.413 1.418 RESID 79 (K): HA 4.205 4.205 4.458 -0.253 RESID 79 (K): C 177.075 177.075 176.281 0.794 RESID 79 (K): CA 57.143 57.143 56.180 0.963 RESID 79 (K): CB 32.341 32.341 31.711 0.630 RESID 79 (K): H 8.095 8.095 8.430 -0.335 RESID 80 (K): N 119.767 119.767 118.384 1.383 RESID 80 (K): HA 4.304 4.304 4.246 0.058 RESID 80 (K): C 176.607 176.607 177.292 -0.685 RESID 80 (K): CA 56.085 56.085 57.519 -1.434 RESID 80 (K): CB 33.017 33.017 30.755 2.263 RESID 80 (K): H 7.671 7.671 7.989 -0.318 RESID 81 (L): N 121.868 121.868 119.142 2.726 RESID 81 (L): HA 4.357 4.357 4.161 0.196 RESID 81 (L): C 177.214 177.214 178.083 -0.869 RESID 81 (L): CA 55.371 55.371 57.029 -1.658 RESID 81 (L): CB 42.487 42.487 42.398 0.089 RESID 81 (L): H 7.996 7.996 7.926 0.070 RESID 82 (E): N 120.499 120.499 115.771 4.728 RESID 82 (E): HA 4.342 4.342 4.442 -0.100 RESID 82 (E): C 175.875 175.875 177.652 -1.777 RESID 82 (E): CA 56.331 56.331 56.361 -0.030 RESID 82 (E): CB 30.322 30.322 30.971 -0.649 RESID 82 (E): H 8.262 8.262 7.874 0.388 N HA C CA CB H RESID 4 (Q): -2.509 -0.197 -0.489 -0.460 -0.312 -0.094 RESID 5 (P): ----- -0.437 ----- 1.108 -0.079 ----- RESID 6 (G): ----- ----- 0.025 1.621 ----- ----- RESID 7 (K): 2.408 0.117 1.021 0.365 -0.074 -0.774 RESID 8 (Y): -1.722 -0.379 -0.474 2.063 0.153 0.166 RESID 9 (S): 1.969 0.072 -0.618 -0.295 -0.692 0.320 RESID 10 (Q): 0.532 -0.006 -0.581 0.095 -0.652 0.027 RESID 11 (L): -1.682 0.234 1.913 -0.268 -0.021 -0.055 RESID 12 (V): 3.703 -0.250 -1.113 1.282 -0.339 0.606 RESID 13 (V): -1.306 -0.143 -0.557 0.704 0.482 -0.015 RESID 14 (E): -1.764 -0.038 0.347 -0.772 0.120 0.512 RESID 15 (T): -0.741 -0.144 -0.968 0.315 -0.957 0.262 RESID 16 (I): 0.272 -0.165 2.160 1.294 0.622 0.344 RESID 17 (R): 0.055 -0.034 -0.443 -0.167 0.149 0.722 RESID 18 (R): 0.631 -0.165 0.253 1.118 0.427 0.027 RESID 19 (L): 1.299 -0.250 1.419 1.664 -0.073 0.344 RESID 20 (G): -1.759 ----- 0.313 2.482 ----- -0.101 RESID 21 (E): -2.396 0.020 2.542 1.652 1.739 0.605 RESID 22 (R): ----- -0.175 0.534 1.103 -0.605 ----- RESID 23 (N): -1.756 0.369 -0.093 -2.113 -1.155 0.232 RESID 24 (G): -1.439 ----- -0.450 0.192 ----- -0.519 RESID 25 (S): -5.437 0.381 -1.525 1.172 1.803 0.084 RESID 26 (S): -2.820 0.514 -1.172 -1.798 1.442 -0.175 RESID 27 (L): -5.534 -0.151 0.243 0.818 -1.055 0.924 RESID 28 (A): -1.420 0.110 0.982 0.450 0.224 0.918 RESID 29 (K): 1.187 0.004 0.311 0.329 0.648 0.142 RESID 30 (I): -0.468 -0.204 -0.401 -0.058 0.462 0.254 RESID 31 (Y): -1.429 -0.070 -1.781 -1.656 -0.400 0.990 RESID 32 (T): -1.394 -0.584 -0.604 0.735 0.066 0.060 RESID 33 (E): -1.813 -0.128 0.651 -0.752 0.682 -0.329 RESID 34 (A): 1.734 -0.176 -0.504 0.452 -0.127 1.426 RESID 35 (K): -3.077 -0.661 -0.943 -0.416 -0.496 -0.132 RESID 36 (K): -0.884 -0.235 0.732 0.356 -0.176 -0.304 RESID 37 (V): 0.613 -0.016 1.460 0.728 0.314 0.541 RESID 38 (P): ----- 0.045 0.060 0.428 0.068 ----- RESID 39 (W): -4.287 0.039 0.461 -1.891 -0.103 -0.995 RESID 40 (F): 1.135 -0.428 -0.610 1.556 0.124 0.251 RESID 41 (D): -0.386 -0.133 -0.093 0.198 -1.704 -0.966 RESID 42 (Q): 1.678 -0.246 1.391 0.472 -1.301 0.245 RESID 43 (Q): 0.538 -0.051 -0.423 0.799 -0.682 0.681 RESID 44 (N): -0.666 0.197 -1.389 -1.587 1.797 -0.272 RESID 45 (G): 1.025 ----- -0.315 1.586 ----- 0.145 RESID 46 (R): 1.553 -0.518 0.379 1.047 -0.518 0.552 RESID 47 (T): -0.349 -0.390 -0.794 -1.140 -0.231 -0.118 RESID 48 (Y): 0.773 0.107 2.079 -1.577 -1.639 0.050 RESID 49 (L): -0.457 -0.013 -0.719 0.156 0.549 0.509 RESID 50 (K): -0.019 -0.037 0.238 0.980 -0.273 0.008 RESID 51 (Y): 0.279 -0.003 0.750 -1.305 -1.139 0.167 RESID 52 (S): 0.763 0.044 -0.767 0.819 0.192 0.279 RESID 53 (I): -1.049 -0.188 -0.477 0.336 -0.018 0.263 RESID 54 (K): -1.952 0.041 0.301 0.179 -0.248 -0.357 RESID 55 (A): -0.702 -0.032 0.241 0.030 -0.390 -0.054 RESID 56 (L): 0.628 0.362 1.054 -1.242 0.680 0.486 RESID 57 (V): 2.439 0.342 1.912 -0.700 0.351 0.413 RESID 58 (Q): 1.180 0.020 -0.430 0.405 -0.397 0.282 RESID 59 (N): -1.650 0.112 0.918 -2.396 -1.080 -0.068 RESID 60 (D): -2.668 0.147 -0.932 0.458 0.677 0.168 RESID 61 (T): 4.192 -0.194 0.593 1.339 -1.660 0.403 RESID 62 (L): -2.005 -0.239 -0.452 -1.442 -0.300 -0.013 RESID 63 (L): -2.269 -0.135 0.133 -0.652 -0.918 0.411 RESID 64 (Q): -0.020 0.152 0.377 -0.874 0.581 0.232 RESID 65 (V): -1.661 -0.243 1.499 0.829 -0.401 -0.182 RESID 66 (K): -1.569 -0.705 -0.857 1.679 0.229 -0.214 RESID 67 (G): -4.900 ----- -1.101 -0.811 ----- -0.044 RESID 68 (T): -0.701 -0.116 -0.026 2.272 0.393 0.202 RESID 69 (G): 3.428 ----- 1.783 0.598 ----- 0.757 RESID 70 (A): ----- -0.501 1.108 2.118 -1.874 ----- RESID 71 (N): -3.340 0.453 -0.736 -2.542 1.018 -0.517 RESID 72 (G): 0.310 ----- 0.256 0.898 ----- 0.058 RESID 73 (S): -5.527 -0.408 -0.100 -0.240 -0.686 -0.213 RESID 74 (F): 0.167 -0.231 -0.549 0.818 -0.751 -0.300 RESID 75 (K): -0.313 0.121 1.080 -1.285 0.907 0.513 RESID 76 (L): 0.201 -0.272 -0.201 0.878 -0.629 0.312 RESID 77 (N): -0.805 -0.095 0.324 -1.296 -1.238 0.015 RESID 78 (R): 2.302 -0.015 -0.179 -0.592 -0.360 -0.330 RESID 79 (K): 1.418 -0.253 0.794 0.963 0.630 -0.335 RESID 80 (K): 1.383 0.058 -0.685 -1.434 2.263 -0.318 RESID 81 (L): 2.726 0.196 -0.869 -1.658 0.089 0.070 RESID 82 (E): 4.728 -0.100 -1.777 -0.030 -0.649 0.388 DATA CS_STAT_INFO N RMS: 2.179 ppm Count: 74 Average Difference: 0.424 +/- 2.151 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 87 Average Difference: 0.063 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.954 ppm Count: 79 Average Difference: -0.084 +/- 0.956 ppm DATA CS_STAT_INFO CA RMS: 1.164 ppm Count: 80 Average Difference: -0.134 +/- 1.163 ppm DATA CS_STAT_INFO CB RMS: 0.849 ppm Count: 73 Average Difference: 0.111 +/- 0.848 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 74 Average Difference: -0.129 +/- 0.428 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.270 4.270 4.549 -0.279 RESID 3 (M): C 175.362 175.362 175.932 -0.570 RESID 3 (M): CA 55.318 55.318 55.190 0.128 RESID 3 (M): CB 32.724 32.724 33.614 -0.890 RESID 4 (Q): N 122.983 122.983 117.562 5.421 RESID 4 (Q): HA 4.563 4.563 4.172 0.391 RESID 4 (Q): C 173.835 173.835 174.702 -0.867 RESID 4 (Q): CA 53.521 53.521 56.112 -2.591 RESID 4 (Q): CB 28.765 28.765 26.401 2.364 RESID 4 (Q): H 8.267 8.267 8.674 -0.407 RESID 5 (P): HA 3.968 3.968 4.423 -0.455 RESID 5 (P): CA 63.992 63.992 63.631 0.361 RESID 5 (P): CB 31.696 31.696 31.748 -0.052 RESID 6 (G): C 175.512 175.512 174.867 0.645 RESID 6 (G): CA 46.036 46.036 44.602 1.434 RESID 7 (K): N 121.187 121.187 121.295 -0.108 RESID 7 (K): HA 4.152 4.152 4.308 -0.156 RESID 7 (K): C 179.107 179.107 177.512 1.595 RESID 7 (K): CA 57.955 57.955 57.694 0.261 RESID 7 (K): CB 31.641 31.641 31.884 -0.243 RESID 7 (K): H 7.788 7.788 7.718 0.070 RESID 8 (Y): N 119.428 119.428 117.749 1.679 RESID 8 (Y): HA 4.302 4.302 4.509 -0.207 RESID 8 (Y): C 177.544 177.544 177.637 -0.093 RESID 8 (Y): CA 63.600 63.600 62.089 1.512 RESID 8 (Y): CB 38.170 38.170 38.395 -0.226 RESID 8 (Y): H 8.197 8.197 8.324 -0.127 RESID 9 (S): N 116.845 116.845 115.417 1.428 RESID 9 (S): HA 4.241 4.241 4.193 0.048 RESID 9 (S): C 175.982 175.982 176.475 -0.493 RESID 9 (S): CA 62.258 62.258 61.927 0.331 RESID 9 (S): CB 62.254 62.254 62.432 -0.178 RESID 9 (S): H 8.279 8.279 8.661 -0.382 RESID 10 (Q): N 120.862 120.862 122.093 -1.231 RESID 10 (Q): HA 4.086 4.086 4.033 0.053 RESID 10 (Q): C 177.779 177.779 178.398 -0.619 RESID 10 (Q): CA 58.742 58.742 58.590 0.152 RESID 10 (Q): CB 27.900 27.900 28.456 -0.556 RESID 10 (Q): H 7.765 7.765 7.653 0.112 RESID 11 (L): N 119.752 119.752 121.876 -2.124 RESID 11 (L): HA 4.394 4.394 4.167 0.227 RESID 11 (L): C 180.357 180.357 178.631 1.726 RESID 11 (L): CA 57.715 57.715 57.820 -0.105 RESID 11 (L): CB 41.938 41.938 41.908 0.030 RESID 11 (L): H 7.805 7.805 8.070 -0.265 RESID 12 (V): N 122.619 122.619 118.768 3.851 RESID 12 (V): HA 3.331 3.331 3.471 -0.140 RESID 12 (V): C 176.841 176.841 178.093 -1.252 RESID 12 (V): CA 68.417 68.417 67.069 1.348 RESID 12 (V): CB 31.319 31.319 31.561 -0.241 RESID 12 (V): H 8.355 8.355 7.741 0.614 RESID 13 (V): N 118.472 118.472 119.832 -1.360 RESID 13 (V): HA 3.394 3.394 3.524 -0.130 RESID 13 (V): C 177.622 177.622 178.164 -0.542 RESID 13 (V): CA 67.767 67.767 67.006 0.761 RESID 13 (V): CB 31.904 31.904 31.516 0.388 RESID 13 (V): H 7.636 7.636 7.706 -0.070 RESID 14 (E): N 117.137 117.137 118.540 -1.403 RESID 14 (E): HA 4.074 4.074 4.094 -0.020 RESID 14 (E): C 179.576 179.576 179.237 0.339 RESID 14 (E): CA 58.829 58.829 59.295 -0.466 RESID 14 (E): CB 29.400 29.400 29.443 -0.043 RESID 14 (E): H 8.642 8.642 8.202 0.440 RESID 15 (T): N 116.678 116.678 117.492 -0.814 RESID 15 (T): HA 3.859 3.859 4.064 -0.205 RESID 15 (T): C 175.669 175.669 176.340 -0.671 RESID 15 (T): CA 67.743 67.743 67.537 0.206 RESID 15 (T): CB 67.761 67.761 68.595 -0.834 RESID 15 (T): H 8.354 8.354 8.050 0.304 RESID 16 (I): N 121.241 121.241 121.181 0.060 RESID 16 (I): HA 3.504 3.504 3.786 -0.282 RESID 16 (I): C 179.576 179.576 177.292 2.284 RESID 16 (I): CA 66.854 66.854 64.981 1.873 RESID 16 (I): CB 38.208 38.208 37.450 0.758 RESID 16 (I): H 8.342 8.342 7.995 0.347 RESID 17 (R): N 120.540 120.540 120.234 0.306 RESID 17 (R): HA 3.982 3.982 3.978 0.004 RESID 17 (R): C 178.482 178.482 178.312 0.170 RESID 17 (R): CA 59.527 59.527 59.291 0.236 RESID 17 (R): CB 30.302 30.302 30.113 0.189 RESID 17 (R): H 8.496 8.496 7.707 0.789 RESID 18 (R): N 118.955 118.955 118.027 0.928 RESID 18 (R): HA 3.990 3.990 4.142 -0.152 RESID 18 (R): C 178.794 178.794 178.321 0.473 RESID 18 (R): CA 59.015 59.015 58.058 0.957 RESID 18 (R): CB 30.111 30.111 29.860 0.251 RESID 18 (R): H 8.257 8.257 7.925 0.332 RESID 19 (L): N 118.486 118.486 117.333 1.153 RESID 19 (L): HA 4.053 4.053 4.255 -0.202 RESID 19 (L): C 179.419 179.419 177.999 1.420 RESID 19 (L): CA 57.102 57.102 55.555 1.547 RESID 19 (L): CB 42.296 42.296 42.348 -0.052 RESID 19 (L): H 8.179 8.179 7.864 0.315 RESID 20 (G): N 104.303 104.303 106.160 -1.857 RESID 20 (G): C 175.200 175.200 174.911 0.289 RESID 20 (G): CA 47.485 47.485 45.522 1.963 RESID 20 (G): H 7.520 7.520 7.743 -0.223 RESID 21 (E): N 118.725 118.725 119.125 -0.400 RESID 21 (E): HA 4.220 4.220 4.360 -0.140 RESID 21 (E): C 179.280 179.280 175.851 3.429 RESID 21 (E): CA 57.569 57.569 56.470 1.099 RESID 21 (E): CB 29.980 29.980 30.571 -0.591 RESID 21 (E): H 8.674 8.674 7.505 1.169 RESID 22 (R): HA 4.005 4.005 4.439 -0.434 RESID 22 (R): C 177.150 177.150 176.860 0.290 RESID 22 (R): CA 59.467 59.467 57.180 2.287 RESID 22 (R): CB 29.953 29.953 32.242 -2.288 RESID 23 (N): N 114.707 114.707 117.779 -3.072 RESID 23 (N): HA 4.998 4.998 4.686 0.312 RESID 23 (N): C 174.888 174.888 175.494 -0.606 RESID 23 (N): CA 51.900 51.900 54.656 -2.756 RESID 23 (N): CB 38.504 38.504 40.768 -2.264 RESID 23 (N): H 8.662 8.662 8.131 0.531 RESID 24 (G): N 104.147 104.147 106.446 -2.299 RESID 24 (G): C 172.075 172.075 172.941 -0.866 RESID 24 (G): CA 44.700 44.700 44.685 0.014 RESID 24 (G): H 7.130 7.130 8.334 -1.204 RESID 25 (S): N 113.134 113.134 119.010 -5.876 RESID 25 (S): HA 5.329 5.329 4.825 0.504 RESID 25 (S): C 173.716 173.716 174.883 -1.167 RESID 25 (S): CA 57.259 57.259 56.743 0.516 RESID 25 (S): CB 66.600 66.600 64.879 1.721 RESID 25 (S): H 8.661 8.661 8.407 0.254 RESID 26 (S): N 121.159 121.159 122.007 -0.848 RESID 26 (S): HA 4.962 4.962 4.277 0.685 RESID 26 (S): C 174.732 174.732 175.808 -1.076 RESID 26 (S): CA 56.600 56.600 58.812 -2.212 RESID 26 (S): CB 65.369 65.369 63.669 1.700 RESID 26 (S): H 8.841 8.841 8.849 -0.008 RESID 27 (L): N 121.372 121.372 125.315 -3.943 RESID 27 (L): HA 4.105 4.105 4.205 -0.100 RESID 27 (L): C 177.935 177.935 178.319 -0.384 RESID 27 (L): CA 58.827 58.827 58.703 0.124 RESID 27 (L): CB 40.941 40.941 41.801 -0.860 RESID 27 (L): H 9.303 9.303 9.148 0.155 RESID 28 (A): N 119.606 119.606 120.216 -0.610 RESID 28 (A): HA 4.162 4.162 4.184 -0.022 RESID 28 (A): C 180.279 180.279 179.853 0.426 RESID 28 (A): CA 55.725 55.725 55.197 0.528 RESID 28 (A): CB 18.247 18.247 17.952 0.295 RESID 28 (A): H 8.509 8.509 8.336 0.173 RESID 29 (K): N 120.138 120.138 119.518 0.620 RESID 29 (K): HA 4.129 4.129 4.158 -0.029 RESID 29 (K): C 178.950 178.950 178.785 0.165 RESID 29 (K): CA 58.585 58.585 58.177 0.408 RESID 29 (K): CB 32.483 32.483 32.010 0.473 RESID 29 (K): H 7.873 7.873 7.449 0.424 RESID 30 (I): N 119.535 119.535 120.045 -0.510 RESID 30 (I): HA 3.505 3.505 3.677 -0.172 RESID 30 (I): C 177.466 177.466 177.502 -0.036 RESID 30 (I): CA 65.361 65.361 65.545 -0.184 RESID 30 (I): CB 38.622 38.622 38.143 0.479 RESID 30 (I): H 8.505 8.505 8.365 0.140 RESID 31 (Y): N 119.439 119.439 120.762 -1.323 RESID 31 (Y): HA 3.968 3.968 3.979 -0.011 RESID 31 (Y): C 175.513 175.513 177.437 -1.924 RESID 31 (Y): CA 60.900 60.900 62.283 -1.383 RESID 31 (Y): CB 37.939 37.939 38.360 -0.421 RESID 31 (Y): H 9.231 9.231 8.200 1.031 RESID 32 (T): N 113.378 113.378 113.956 -0.578 RESID 32 (T): HA 3.314 3.314 3.915 -0.601 RESID 32 (T): C 175.435 175.435 175.964 -0.529 RESID 32 (T): CA 66.900 66.900 66.206 0.694 RESID 32 (T): CB 68.631 68.631 68.591 0.040 RESID 32 (T): H 7.936 7.936 7.845 0.091 RESID 33 (E): N 117.565 117.565 118.294 -0.729 RESID 33 (E): HA 4.050 4.050 4.290 -0.240 RESID 33 (E): C 178.716 178.716 178.172 0.544 RESID 33 (E): CA 57.200 57.200 58.025 -0.825 RESID 33 (E): CB 29.963 29.963 29.829 0.134 RESID 33 (E): H 7.359 7.359 7.548 -0.189 RESID 34 (A): N 124.323 124.323 121.308 3.015 RESID 34 (A): HA 3.629 3.629 4.024 -0.395 RESID 34 (A): C 177.232 177.232 177.624 -0.392 RESID 34 (A): CA 54.654 54.654 53.532 1.122 RESID 34 (A): CB 18.291 18.291 18.605 -0.314 RESID 34 (A): H 8.940 8.940 7.737 1.203 RESID 35 (K): N 110.920 110.920 115.887 -4.967 RESID 35 (K): HA 2.779 2.779 2.747 0.032 RESID 35 (K): C 176.060 176.060 177.246 -1.186 RESID 35 (K): CA 56.704 56.704 56.846 -0.142 RESID 35 (K): CB 30.798 30.798 31.773 -0.975 RESID 35 (K): H 7.277 7.277 7.513 -0.236 RESID 36 (K): N 116.850 116.850 119.967 -3.117 RESID 36 (K): HA 3.920 3.920 4.110 -0.190 RESID 36 (K): C 177.544 177.544 175.879 1.665 RESID 36 (K): CA 56.783 56.783 56.549 0.234 RESID 36 (K): CB 33.044 33.044 32.236 0.808 RESID 36 (K): H 6.808 6.808 7.430 -0.622 RESID 37 (V): N 120.331 120.331 117.890 2.441 RESID 37 (V): HA 4.144 4.144 4.289 -0.145 RESID 37 (V): C 177.134 177.134 175.119 2.015 RESID 37 (V): CA 60.228 60.228 58.281 1.947 RESID 37 (V): CB 31.061 31.061 31.226 -0.165 RESID 37 (V): H 7.413 7.413 7.025 0.388 RESID 38 (P): HA 4.306 4.306 4.290 0.016 RESID 38 (P): C 176.763 176.763 176.734 0.029 RESID 38 (P): CA 65.420 65.420 64.951 0.469 RESID 38 (P): CB 31.961 31.961 31.963 -0.002 RESID 39 (W): N 110.211 110.211 114.236 -4.025 RESID 39 (W): HA 4.724 4.724 4.654 0.070 RESID 39 (W): C 176.216 176.216 176.082 0.134 RESID 39 (W): CA 53.500 53.500 55.101 -1.601 RESID 39 (W): CB 28.927 28.927 29.108 -0.181 RESID 39 (W): H 6.356 6.356 7.584 -1.228 RESID 40 (F): N 124.624 124.624 125.089 -0.465 RESID 40 (F): HA 3.696 3.696 3.899 -0.203 RESID 40 (F): C 174.966 174.966 174.478 0.488 RESID 40 (F): CA 60.208 60.208 58.565 1.643 RESID 40 (F): CB 39.778 39.778 39.087 0.691 RESID 40 (F): H 7.282 7.282 6.935 0.347 RESID 41 (D): N 127.204 127.204 127.401 -0.197 RESID 41 (D): HA 4.642 4.642 4.663 -0.021 RESID 41 (D): C 175.904 175.904 176.000 -0.096 RESID 41 (D): CA 53.329 53.329 53.287 0.042 RESID 41 (D): CB 41.280 41.280 42.507 -1.227 RESID 41 (D): H 7.038 7.038 7.919 -0.881 RESID 42 (Q): N 125.531 125.531 123.693 1.838 RESID 42 (Q): HA 4.177 4.177 4.487 -0.310 RESID 42 (Q): C 178.169 178.169 175.904 2.265 RESID 42 (Q): CA 57.959 57.959 56.846 1.113 RESID 42 (Q): CB 27.522 27.522 28.009 -0.487 RESID 42 (Q): H 9.072 9.072 8.819 0.253 RESID 43 (Q): N 118.221 118.221 118.766 -0.545 RESID 43 (Q): HA 4.327 4.327 4.356 -0.029 RESID 43 (Q): C 177.154 177.154 177.232 -0.078 RESID 43 (Q): CA 58.141 58.141 56.993 1.148 RESID 43 (Q): CB 29.254 29.254 29.931 -0.677 RESID 43 (Q): H 8.356 8.356 7.726 0.630 RESID 44 (N): N 115.402 115.402 117.837 -2.435 RESID 44 (N): HA 4.731 4.731 4.360 0.371 RESID 44 (N): C 175.200 175.200 176.733 -1.533 RESID 44 (N): CA 52.600 52.600 54.831 -2.232 RESID 44 (N): CB 41.059 41.059 38.793 2.266 RESID 44 (N): H 8.163 8.163 8.425 -0.262 RESID 45 (G): N 109.680 109.680 108.440 1.240 RESID 45 (G): C 175.200 175.200 175.779 -0.579 RESID 45 (G): CA 48.200 48.200 46.230 1.970 RESID 45 (G): H 8.094 8.094 7.845 0.249 RESID 46 (R): N 121.367 121.367 120.931 0.436 RESID 46 (R): HA 3.889 3.889 4.495 -0.606 RESID 46 (R): C 178.091 178.091 178.030 0.061 RESID 46 (R): CA 60.870 60.870 59.750 1.120 RESID 46 (R): CB 29.283 29.283 29.592 -0.309 RESID 46 (R): H 8.893 8.893 7.733 1.160 RESID 47 (T): N 116.630 116.630 116.032 0.598 RESID 47 (T): HA 3.668 3.668 4.111 -0.443 RESID 47 (T): C 176.060 176.060 177.071 -1.011 RESID 47 (T): CA 66.345 66.345 67.100 -0.755 RESID 47 (T): CB 67.794 67.794 68.207 -0.412 RESID 47 (T): H 7.397 7.397 7.520 -0.123 RESID 48 (Y): N 120.826 120.826 120.525 0.301 RESID 48 (Y): HA 4.413 4.413 4.215 0.198 RESID 48 (Y): C 180.279 180.279 177.869 2.410 RESID 48 (Y): CA 57.920 57.920 59.351 -1.431 RESID 48 (Y): CB 35.100 35.100 36.517 -1.417 RESID 48 (Y): H 7.529 7.529 7.479 0.050 RESID 49 (L): N 120.670 120.670 120.168 0.502 RESID 49 (L): HA 4.063 4.063 4.076 -0.013 RESID 49 (L): C 178.091 178.091 178.999 -0.908 RESID 49 (L): CA 58.259 58.259 58.073 0.186 RESID 49 (L): CB 42.259 42.259 41.807 0.452 RESID 49 (L): H 8.847 8.847 8.511 0.336 RESID 50 (K): N 119.596 119.596 119.395 0.201 RESID 50 (K): HA 3.770 3.770 3.882 -0.112 RESID 50 (K): C 179.263 179.263 179.297 -0.034 RESID 50 (K): CA 60.637 60.637 59.432 1.204 RESID 50 (K): CB 31.998 31.998 32.161 -0.163 RESID 50 (K): H 8.001 8.001 7.868 0.133 RESID 51 (Y): N 118.606 118.606 119.299 -0.693 RESID 51 (Y): HA 4.299 4.299 4.347 -0.048 RESID 51 (Y): C 179.107 179.107 178.160 0.947 RESID 51 (Y): CA 60.238 60.238 61.291 -1.053 RESID 51 (Y): CB 37.337 37.337 38.583 -1.246 RESID 51 (Y): H 8.274 8.274 8.359 -0.085 RESID 52 (S): N 117.699 117.699 116.745 0.954 RESID 52 (S): HA 4.227 4.227 4.218 0.009 RESID 52 (S): C 175.669 175.669 176.804 -1.135 RESID 52 (S): CA 63.312 63.312 62.592 0.720 RESID 52 (S): CB 63.520 63.520 63.024 0.496 RESID 52 (S): H 8.303 8.303 8.008 0.295 RESID 53 (I): N 121.571 121.571 122.779 -1.208 RESID 53 (I): HA 3.281 3.281 3.484 -0.203 RESID 53 (I): C 176.685 176.685 177.091 -0.406 RESID 53 (I): CA 66.039 66.039 65.804 0.235 RESID 53 (I): CB 37.522 37.522 37.476 0.046 RESID 53 (I): H 8.543 8.543 8.507 0.036 RESID 54 (K): N 117.799 117.799 119.974 -2.175 RESID 54 (K): HA 3.877 3.877 3.844 0.033 RESID 54 (K): C 179.107 179.107 178.833 0.274 RESID 54 (K): CA 59.852 59.852 59.687 0.165 RESID 54 (K): CB 32.014 32.014 32.280 -0.266 RESID 54 (K): H 7.572 7.572 7.501 0.071 RESID 55 (A): N 121.284 121.284 121.724 -0.440 RESID 55 (A): HA 4.115 4.115 4.177 -0.062 RESID 55 (A): C 180.201 180.201 179.955 0.246 RESID 55 (A): CA 54.997 54.997 54.986 0.012 RESID 55 (A): CB 17.920 17.920 18.341 -0.421 RESID 55 (A): H 7.669 7.669 7.925 -0.256 RESID 56 (L): N 119.236 119.236 118.481 0.755 RESID 56 (L): HA 4.420 4.420 4.065 0.355 RESID 56 (L): C 179.966 179.966 178.805 1.161 RESID 56 (L): CA 56.094 56.094 57.240 -1.146 RESID 56 (L): CB 42.361 42.361 41.854 0.507 RESID 56 (L): H 8.302 8.302 7.916 0.386 RESID 57 (V): N 122.357 122.357 119.439 2.918 RESID 57 (V): HA 4.367 4.367 4.006 0.361 RESID 57 (V): C 180.669 180.669 178.769 1.900 RESID 57 (V): CA 65.106 65.106 66.245 -1.139 RESID 57 (V): CB 32.006 32.006 31.616 0.390 RESID 57 (V): H 8.555 8.555 8.156 0.399 RESID 58 (Q): N 120.472 120.472 119.282 1.190 RESID 58 (Q): HA 4.125 4.125 4.099 0.026 RESID 58 (Q): C 177.154 177.154 177.380 -0.226 RESID 58 (Q): CA 58.820 58.820 58.486 0.334 RESID 58 (Q): CB 28.200 28.200 28.711 -0.511 RESID 58 (Q): H 8.078 8.078 7.712 0.366 RESID 59 (N): N 114.176 114.176 115.066 -0.890 RESID 59 (N): HA 4.879 4.879 4.775 0.104 RESID 59 (N): C 175.122 175.122 174.169 0.953 RESID 59 (N): CA 51.580 51.580 53.788 -2.208 RESID 59 (N): CB 37.696 37.696 39.133 -1.437 RESID 59 (N): H 7.704 7.704 7.744 -0.040 RESID 60 (D): N 113.376 113.376 115.054 -1.678 RESID 60 (D): HA 4.463 4.463 4.425 0.038 RESID 60 (D): C 175.279 175.279 176.386 -1.107 RESID 60 (D): CA 56.072 56.072 55.940 0.132 RESID 60 (D): CB 39.909 39.909 39.002 0.908 RESID 60 (D): H 7.900 7.900 7.706 0.194 RESID 61 (T): N 117.382 117.382 111.901 5.481 RESID 61 (T): HA 4.097 4.097 4.259 -0.162 RESID 61 (T): C 174.966 174.966 174.649 0.317 RESID 61 (T): CA 67.141 67.141 65.843 1.298 RESID 61 (T): CB 68.143 68.143 69.688 -1.544 RESID 61 (T): H 8.776 8.776 8.074 0.702 RESID 62 (L): N 118.406 118.406 119.432 -1.026 RESID 62 (L): HA 5.163 5.163 5.189 -0.026 RESID 62 (L): C 175.122 175.122 175.848 -0.726 RESID 62 (L): CA 51.841 51.841 53.310 -1.469 RESID 62 (L): CB 45.465 45.465 45.521 -0.056 RESID 62 (L): H 7.653 7.653 7.664 -0.011 RESID 63 (L): N 119.075 119.075 120.829 -1.754 RESID 63 (L): HA 4.650 4.650 4.796 -0.146 RESID 63 (L): C 175.904 175.904 175.786 0.118 RESID 63 (L): CA 53.024 53.024 53.597 -0.573 RESID 63 (L): CB 44.041 44.041 44.243 -0.202 RESID 63 (L): H 9.145 9.145 8.638 0.507 RESID 64 (Q): N 123.978 123.978 125.310 -1.332 RESID 64 (Q): HA 4.576 4.576 4.519 0.057 RESID 64 (Q): C 175.435 175.435 175.511 -0.076 RESID 64 (Q): CA 55.026 55.026 55.735 -0.709 RESID 64 (Q): CB 29.256 29.256 28.925 0.331 RESID 64 (Q): H 8.995 8.995 8.865 0.130 RESID 65 (V): N 126.750 126.750 129.203 -2.453 RESID 65 (V): HA 4.025 4.025 4.142 -0.117 RESID 65 (V): C 175.747 175.747 174.784 0.963 RESID 65 (V): CA 61.920 61.920 61.229 0.691 RESID 65 (V): CB 32.502 32.502 30.758 1.744 RESID 65 (V): H 8.520 8.520 8.490 0.030 RESID 66 (K): N 124.150 124.150 123.805 0.345 RESID 66 (K): HA 4.212 4.212 4.424 -0.212 RESID 66 (K): C 176.607 176.607 176.298 0.309 RESID 66 (K): CA 56.776 56.776 56.060 0.716 RESID 66 (K): CB 33.019 33.019 31.330 1.689 RESID 66 (K): H 8.311 8.311 8.102 0.209 RESID 67 (G): N 109.952 109.952 109.258 0.694 RESID 67 (G): C 173.716 173.716 173.600 0.116 RESID 67 (G): CA 44.902 44.902 45.280 -0.378 RESID 67 (G): H 8.401 8.401 7.358 1.043 RESID 68 (T): N 111.619 111.619 115.949 -4.330 RESID 68 (T): HA 4.399 4.399 4.662 -0.263 RESID 68 (T): C 175.279 175.279 175.464 -0.185 RESID 68 (T): CA 61.243 61.243 61.348 -0.105 RESID 68 (T): CB 69.860 69.860 70.094 -0.234 RESID 68 (T): H 8.032 8.032 7.255 0.777 RESID 69 (G): N 111.951 111.951 117.331 -5.380 RESID 69 (G): C 174.572 174.572 173.973 0.599 RESID 69 (G): CA 45.580 45.580 46.358 -0.778 RESID 69 (G): H 8.581 8.581 8.838 -0.257 RESID 70 (A): HA 4.302 4.302 4.457 -0.155 RESID 70 (A): C 177.774 177.774 175.747 2.027 RESID 70 (A): CA 53.061 53.061 51.983 1.078 RESID 70 (A): CB 18.921 18.921 20.221 -1.300 RESID 71 (N): N 115.782 115.782 118.215 -2.433 RESID 71 (N): HA 4.880 4.880 4.902 -0.022 RESID 71 (N): C 174.966 174.966 175.130 -0.164 RESID 71 (N): CA 52.744 52.744 52.361 0.383 RESID 71 (N): CB 39.217 39.217 41.314 -2.097 RESID 71 (N): H 8.151 8.151 7.999 0.152 RESID 72 (G): N 107.783 107.783 109.215 -1.432 RESID 72 (G): C 172.700 172.700 173.737 -1.037 RESID 72 (G): CA 44.902 44.902 44.534 0.368 RESID 72 (G): H 8.051 8.051 8.491 -0.440 RESID 73 (S): N 114.063 114.063 118.375 -4.312 RESID 73 (S): HA 4.484 4.484 4.284 0.200 RESID 73 (S): C 172.480 172.480 173.052 -0.572 RESID 73 (S): CA 56.717 56.717 59.067 -2.350 RESID 73 (S): CB 65.043 65.043 64.552 0.491 RESID 73 (S): H 7.761 7.761 7.782 -0.021 RESID 74 (F): N 119.449 119.449 117.184 2.265 RESID 74 (F): HA 5.482 5.482 5.443 0.039 RESID 74 (F): C 174.185 174.185 174.722 -0.537 RESID 74 (F): CA 57.461 57.461 56.977 0.484 RESID 74 (F): CB 43.011 43.011 43.659 -0.648 RESID 74 (F): H 8.489 8.489 8.615 -0.126 RESID 75 (K): N 119.294 119.294 119.444 -0.150 RESID 75 (K): HA 4.959 4.959 4.823 0.136 RESID 75 (K): C 175.669 175.669 174.435 1.234 RESID 75 (K): CA 53.404 53.404 54.304 -0.900 RESID 75 (K): CB 37.239 37.239 36.135 1.104 RESID 75 (K): H 8.894 8.894 8.532 0.362 RESID 76 (L): N 121.201 121.201 120.941 0.260 RESID 76 (L): HA 4.372 4.372 4.284 0.088 RESID 76 (L): C 177.075 177.075 177.189 -0.114 RESID 76 (L): CA 55.778 55.778 55.377 0.401 RESID 76 (L): CB 41.641 41.641 42.341 -0.700 RESID 76 (L): H 9.023 9.023 8.608 0.415 RESID 77 (N): N 120.222 120.222 120.891 -0.669 RESID 77 (N): HA 4.673 4.673 4.771 -0.098 RESID 77 (N): C 175.669 175.669 177.198 -1.529 RESID 77 (N): CA 51.802 51.802 52.674 -0.872 RESID 77 (N): CB 37.863 37.863 40.111 -2.248 RESID 77 (N): H 8.333 8.333 8.345 -0.012 RESID 78 (R): N 125.225 125.225 124.186 1.039 RESID 78 (R): HA 4.213 4.213 4.091 0.122 RESID 78 (R): C 176.607 176.607 176.864 -0.257 RESID 78 (R): CA 57.376 57.376 58.836 -1.460 RESID 78 (R): CB 30.041 30.041 30.359 -0.318 RESID 78 (R): H 8.373 8.373 8.813 -0.440 RESID 79 (K): N 119.831 119.831 116.553 3.278 RESID 79 (K): HA 4.205 4.205 4.416 -0.211 RESID 79 (K): C 177.075 177.075 175.260 1.815 RESID 79 (K): CA 57.143 57.143 56.425 0.718 RESID 79 (K): CB 32.341 32.341 32.166 0.175 RESID 79 (K): H 8.095 8.095 7.833 0.262 RESID 80 (K): N 119.767 119.767 119.437 0.330 RESID 80 (K): HA 4.304 4.304 4.454 -0.150 RESID 80 (K): C 176.607 176.607 177.062 -0.455 RESID 80 (K): CA 56.085 56.085 55.423 0.662 RESID 80 (K): CB 33.017 33.017 32.888 0.129 RESID 80 (K): H 7.671 7.671 7.910 -0.239 RESID 81 (L): N 121.868 121.868 122.532 -0.664 RESID 81 (L): HA 4.357 4.357 4.100 0.257 RESID 81 (L): C 177.214 177.214 176.935 0.279 RESID 81 (L): CA 55.371 55.371 57.519 -2.148 RESID 81 (L): CB 42.487 42.487 42.202 0.285 RESID 81 (L): H 7.996 7.996 8.103 -0.107 RESID 82 (E): N 120.499 120.499 118.112 2.387 RESID 82 (E): HA 4.342 4.342 4.408 -0.066 RESID 82 (E): C 175.875 175.875 176.327 -0.452 RESID 82 (E): CA 56.331 56.331 56.173 0.158 RESID 82 (E): CB 30.322 30.322 29.323 0.999 RESID 82 (E): H 8.262 8.262 8.472 -0.210 N HA C CA CB H RESID 4 (Q): 5.421 0.391 -0.867 -2.591 2.364 -0.407 RESID 5 (P): ----- -0.455 ----- 0.361 -0.052 ----- RESID 6 (G): ----- ----- 0.645 1.434 ----- ----- RESID 7 (K): -0.108 -0.156 1.595 0.261 -0.243 0.070 RESID 8 (Y): 1.679 -0.207 -0.093 1.512 -0.226 -0.127 RESID 9 (S): 1.428 0.048 -0.493 0.331 -0.178 -0.382 RESID 10 (Q): -1.231 0.053 -0.619 0.152 -0.556 0.112 RESID 11 (L): -2.124 0.227 1.726 -0.105 0.030 -0.265 RESID 12 (V): 3.851 -0.140 -1.252 1.348 -0.241 0.614 RESID 13 (V): -1.360 -0.130 -0.542 0.761 0.388 -0.070 RESID 14 (E): -1.403 -0.020 0.339 -0.466 -0.043 0.440 RESID 15 (T): -0.814 -0.205 -0.671 0.206 -0.834 0.304 RESID 16 (I): 0.060 -0.282 2.284 1.873 0.758 0.347 RESID 17 (R): 0.306 0.004 0.170 0.236 0.189 0.789 RESID 18 (R): 0.928 -0.152 0.473 0.957 0.251 0.332 RESID 19 (L): 1.153 -0.202 1.420 1.547 -0.052 0.315 RESID 20 (G): -1.857 ----- 0.289 1.963 ----- -0.223 RESID 21 (E): -0.400 -0.140 3.429 1.099 -0.591 1.169 RESID 22 (R): ----- -0.434 0.290 2.287 -2.288 ----- RESID 23 (N): -3.072 0.312 -0.606 -2.756 -2.264 0.531 RESID 24 (G): -2.299 ----- -0.866 0.014 ----- -1.204 RESID 25 (S): -5.876 0.504 -1.167 0.516 1.721 0.254 RESID 26 (S): -0.848 0.685 -1.076 -2.212 1.700 -0.008 RESID 27 (L): -3.943 -0.100 -0.384 0.124 -0.860 0.155 RESID 28 (A): -0.610 -0.022 0.426 0.528 0.295 0.173 RESID 29 (K): 0.620 -0.029 0.165 0.408 0.473 0.424 RESID 30 (I): -0.510 -0.172 -0.036 -0.184 0.479 0.140 RESID 31 (Y): -1.323 -0.011 -1.924 -1.383 -0.421 1.031 RESID 32 (T): -0.578 -0.601 -0.529 0.694 0.040 0.091 RESID 33 (E): -0.729 -0.240 0.544 -0.825 0.134 -0.189 RESID 34 (A): 3.015 -0.395 -0.392 1.122 -0.314 1.203 RESID 35 (K): -4.967 0.032 -1.186 -0.142 -0.975 -0.236 RESID 36 (K): -3.117 -0.190 1.665 0.234 0.808 -0.622 RESID 37 (V): 2.441 -0.145 2.015 1.947 -0.165 0.388 RESID 38 (P): ----- 0.016 0.029 0.469 -0.002 ----- RESID 39 (W): -4.025 0.070 0.134 -1.601 -0.181 -1.228 RESID 40 (F): -0.465 -0.203 0.488 1.643 0.691 0.347 RESID 41 (D): -0.197 -0.021 -0.096 0.042 -1.227 -0.881 RESID 42 (Q): 1.838 -0.310 2.265 1.113 -0.487 0.253 RESID 43 (Q): -0.545 -0.029 -0.078 1.148 -0.677 0.630 RESID 44 (N): -2.435 0.371 -1.533 -2.232 2.266 -0.262 RESID 45 (G): 1.240 ----- -0.579 1.970 ----- 0.249 RESID 46 (R): 0.436 -0.606 0.061 1.120 -0.309 1.160 RESID 47 (T): 0.598 -0.443 -1.011 -0.755 -0.412 -0.123 RESID 48 (Y): 0.301 0.198 2.410 -1.431 -1.417 0.050 RESID 49 (L): 0.502 -0.013 -0.908 0.186 0.452 0.336 RESID 50 (K): 0.201 -0.112 -0.034 1.204 -0.163 0.133 RESID 51 (Y): -0.693 -0.048 0.947 -1.053 -1.246 -0.085 RESID 52 (S): 0.954 0.009 -1.135 0.720 0.496 0.295 RESID 53 (I): -1.208 -0.203 -0.406 0.235 0.046 0.036 RESID 54 (K): -2.175 0.033 0.274 0.165 -0.266 0.071 RESID 55 (A): -0.440 -0.062 0.246 0.012 -0.421 -0.256 RESID 56 (L): 0.755 0.355 1.161 -1.146 0.507 0.386 RESID 57 (V): 2.918 0.361 1.900 -1.139 0.390 0.399 RESID 58 (Q): 1.190 0.026 -0.226 0.334 -0.511 0.366 RESID 59 (N): -0.890 0.104 0.953 -2.208 -1.437 -0.040 RESID 60 (D): -1.678 0.038 -1.107 0.132 0.908 0.194 RESID 61 (T): 5.481 -0.162 0.317 1.298 -1.544 0.702 RESID 62 (L): -1.026 -0.026 -0.726 -1.469 -0.056 -0.011 RESID 63 (L): -1.754 -0.146 0.118 -0.573 -0.202 0.507 RESID 64 (Q): -1.332 0.057 -0.076 -0.709 0.331 0.130 RESID 65 (V): -2.453 -0.117 0.963 0.691 1.744 0.030 RESID 66 (K): 0.345 -0.212 0.309 0.716 1.689 0.209 RESID 67 (G): 0.694 ----- 0.116 -0.378 ----- 1.043 RESID 68 (T): -4.330 -0.263 -0.185 -0.105 -0.234 0.777 RESID 69 (G): -5.380 ----- 0.599 -0.778 ----- -0.257 RESID 70 (A): ----- -0.155 2.027 1.078 -1.300 ----- RESID 71 (N): -2.433 -0.022 -0.164 0.383 -2.097 0.152 RESID 72 (G): -1.432 ----- -1.037 0.368 ----- -0.440 RESID 73 (S): -4.312 0.200 -0.572 -2.350 0.491 -0.021 RESID 74 (F): 2.265 0.039 -0.537 0.484 -0.648 -0.126 RESID 75 (K): -0.150 0.136 1.234 -0.900 1.104 0.362 RESID 76 (L): 0.260 0.088 -0.114 0.401 -0.700 0.415 RESID 77 (N): -0.669 -0.098 -1.529 -0.872 -2.248 -0.012 RESID 78 (R): 1.039 0.122 -0.257 -1.460 -0.318 -0.440 RESID 79 (K): 3.278 -0.211 1.815 0.718 0.175 0.262 RESID 80 (K): 0.330 -0.150 -0.455 0.662 0.129 -0.239 RESID 81 (L): -0.664 0.257 0.279 -2.148 0.285 -0.107 RESID 82 (E): 2.387 -0.066 -0.452 0.158 0.999 -0.210 DATA CS_STAT_INFO N RMS: 2.251 ppm Count: 74 Average Difference: 0.405 +/- 2.230 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 87 Average Difference: 0.027 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 1.050 ppm Count: 79 Average Difference: -0.122 +/- 1.050 ppm DATA CS_STAT_INFO CA RMS: 1.158 ppm Count: 80 Average Difference: -0.069 +/- 1.164 ppm DATA CS_STAT_INFO CB RMS: 0.961 ppm Count: 73 Average Difference: 0.095 +/- 0.963 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 74 Average Difference: -0.134 +/- 0.467 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.270 4.270 4.886 -0.616 RESID 3 (M): C 175.362 175.362 175.688 -0.326 RESID 3 (M): CA 55.318 55.318 54.620 0.698 RESID 3 (M): CB 32.724 32.724 34.663 -1.939 RESID 4 (Q): N 122.983 122.983 121.644 1.339 RESID 4 (Q): HA 4.563 4.563 4.694 -0.131 RESID 4 (Q): C 173.835 173.835 173.978 -0.143 RESID 4 (Q): CA 53.521 53.521 53.052 0.469 RESID 4 (Q): CB 28.765 28.765 29.039 -0.274 RESID 4 (Q): H 8.267 8.267 8.410 -0.143 RESID 5 (P): HA 3.968 3.968 4.306 -0.338 RESID 5 (P): CA 63.992 63.992 63.098 0.894 RESID 5 (P): CB 31.696 31.696 31.522 0.174 RESID 6 (G): C 175.512 175.512 174.233 1.279 RESID 6 (G): CA 46.036 46.036 45.289 0.747 RESID 7 (K): N 121.187 121.187 123.221 -2.034 RESID 7 (K): HA 4.152 4.152 4.080 0.072 RESID 7 (K): C 179.107 179.107 176.967 2.140 RESID 7 (K): CA 57.955 57.955 57.599 0.356 RESID 7 (K): CB 31.641 31.641 32.292 -0.651 RESID 7 (K): H 7.788 7.788 8.609 -0.821 RESID 8 (Y): N 119.428 119.428 119.913 -0.485 RESID 8 (Y): HA 4.302 4.302 4.581 -0.279 RESID 8 (Y): C 177.544 177.544 178.306 -0.762 RESID 8 (Y): CA 63.600 63.600 61.651 1.949 RESID 8 (Y): CB 38.170 38.170 37.965 0.204 RESID 8 (Y): H 8.197 8.197 8.399 -0.202 RESID 9 (S): N 116.845 116.845 115.223 1.622 RESID 9 (S): HA 4.241 4.241 4.144 0.097 RESID 9 (S): C 175.982 175.982 176.563 -0.581 RESID 9 (S): CA 62.258 62.258 61.542 0.716 RESID 9 (S): CB 62.254 62.254 62.294 -0.040 RESID 9 (S): H 8.279 8.279 8.289 -0.010 RESID 10 (Q): N 120.862 120.862 121.752 -0.890 RESID 10 (Q): HA 4.086 4.086 4.103 -0.017 RESID 10 (Q): C 177.779 177.779 178.161 -0.382 RESID 10 (Q): CA 58.742 58.742 58.523 0.219 RESID 10 (Q): CB 27.900 27.900 28.874 -0.974 RESID 10 (Q): H 7.765 7.765 7.934 -0.169 RESID 11 (L): N 119.752 119.752 121.390 -1.638 RESID 11 (L): HA 4.394 4.394 4.122 0.272 RESID 11 (L): C 180.357 180.357 178.665 1.692 RESID 11 (L): CA 57.715 57.715 57.944 -0.229 RESID 11 (L): CB 41.938 41.938 41.922 0.016 RESID 11 (L): H 7.805 7.805 7.700 0.105 RESID 12 (V): N 122.619 122.619 118.483 4.136 RESID 12 (V): HA 3.331 3.331 3.494 -0.163 RESID 12 (V): C 176.841 176.841 178.063 -1.222 RESID 12 (V): CA 68.417 68.417 66.998 1.419 RESID 12 (V): CB 31.319 31.319 31.567 -0.248 RESID 12 (V): H 8.355 8.355 7.681 0.674 RESID 13 (V): N 118.472 118.472 120.066 -1.594 RESID 13 (V): HA 3.394 3.394 3.550 -0.156 RESID 13 (V): C 177.622 177.622 178.084 -0.462 RESID 13 (V): CA 67.767 67.767 67.056 0.711 RESID 13 (V): CB 31.904 31.904 31.477 0.427 RESID 13 (V): H 7.636 7.636 7.604 0.032 RESID 14 (E): N 117.137 117.137 118.501 -1.364 RESID 14 (E): HA 4.074 4.074 4.122 -0.048 RESID 14 (E): C 179.576 179.576 179.321 0.255 RESID 14 (E): CA 58.829 58.829 59.207 -0.378 RESID 14 (E): CB 29.400 29.400 29.445 -0.045 RESID 14 (E): H 8.642 8.642 8.271 0.371 RESID 15 (T): N 116.678 116.678 117.501 -0.823 RESID 15 (T): HA 3.859 3.859 4.090 -0.231 RESID 15 (T): C 175.669 175.669 176.235 -0.566 RESID 15 (T): CA 67.743 67.743 67.332 0.411 RESID 15 (T): CB 67.761 67.761 68.626 -0.865 RESID 15 (T): H 8.354 8.354 7.968 0.386 RESID 16 (I): N 121.241 121.241 121.345 -0.104 RESID 16 (I): HA 3.504 3.504 3.746 -0.242 RESID 16 (I): C 179.576 179.576 177.760 1.816 RESID 16 (I): CA 66.854 66.854 65.189 1.665 RESID 16 (I): CB 38.208 38.208 37.605 0.603 RESID 16 (I): H 8.342 8.342 8.039 0.303 RESID 17 (R): N 120.540 120.540 120.087 0.453 RESID 17 (R): HA 3.982 3.982 4.042 -0.060 RESID 17 (R): C 178.482 178.482 178.303 0.179 RESID 17 (R): CA 59.527 59.527 59.282 0.245 RESID 17 (R): CB 30.302 30.302 30.130 0.172 RESID 17 (R): H 8.496 8.496 7.855 0.641 RESID 18 (R): N 118.955 118.955 118.742 0.213 RESID 18 (R): HA 3.990 3.990 4.123 -0.133 RESID 18 (R): C 178.794 178.794 178.347 0.447 RESID 18 (R): CA 59.015 59.015 58.224 0.791 RESID 18 (R): CB 30.111 30.111 29.886 0.225 RESID 18 (R): H 8.257 8.257 7.651 0.606 RESID 19 (L): N 118.486 118.486 116.348 2.138 RESID 19 (L): HA 4.053 4.053 4.319 -0.266 RESID 19 (L): C 179.419 179.419 177.572 1.847 RESID 19 (L): CA 57.102 57.102 55.435 1.667 RESID 19 (L): CB 42.296 42.296 42.643 -0.347 RESID 19 (L): H 8.179 8.179 7.704 0.475 RESID 20 (G): N 104.303 104.303 106.595 -2.292 RESID 20 (G): C 175.200 175.200 175.002 0.198 RESID 20 (G): CA 47.485 47.485 45.571 1.914 RESID 20 (G): H 7.520 7.520 7.757 -0.237 RESID 21 (E): N 118.725 118.725 120.150 -1.425 RESID 21 (E): HA 4.220 4.220 4.321 -0.101 RESID 21 (E): C 179.280 179.280 178.509 0.771 RESID 21 (E): CA 57.569 57.569 56.023 1.546 RESID 21 (E): CB 29.980 29.980 29.745 0.235 RESID 21 (E): H 8.674 8.674 7.740 0.934 RESID 22 (R): HA 4.005 4.005 3.933 0.072 RESID 22 (R): C 177.150 177.150 176.213 0.937 RESID 22 (R): CA 59.467 59.467 58.975 0.492 RESID 22 (R): CB 29.953 29.953 29.347 0.606 RESID 23 (N): N 114.707 114.707 115.312 -0.605 RESID 23 (N): HA 4.998 4.998 4.713 0.285 RESID 23 (N): C 174.888 174.888 175.140 -0.252 RESID 23 (N): CA 51.900 51.900 52.354 -0.454 RESID 23 (N): CB 38.504 38.504 38.581 -0.077 RESID 23 (N): H 8.662 8.662 8.207 0.455 RESID 24 (G): N 104.147 104.147 108.267 -4.120 RESID 24 (G): C 172.075 172.075 173.050 -0.975 RESID 24 (G): CA 44.700 44.700 44.730 -0.030 RESID 24 (G): H 7.130 7.130 7.530 -0.400 RESID 25 (S): N 113.134 113.134 116.809 -3.675 RESID 25 (S): HA 5.329 5.329 4.771 0.558 RESID 25 (S): C 173.716 173.716 174.686 -0.970 RESID 25 (S): CA 57.259 57.259 57.359 -0.100 RESID 25 (S): CB 66.600 66.600 66.138 0.462 RESID 25 (S): H 8.661 8.661 8.255 0.406 RESID 26 (S): N 121.159 121.159 121.978 -0.819 RESID 26 (S): HA 4.962 4.962 4.617 0.345 RESID 26 (S): C 174.732 174.732 175.875 -1.143 RESID 26 (S): CA 56.600 56.600 58.851 -2.251 RESID 26 (S): CB 65.369 65.369 63.796 1.573 RESID 26 (S): H 8.841 8.841 9.036 -0.195 RESID 27 (L): N 121.372 121.372 124.416 -3.044 RESID 27 (L): HA 4.105 4.105 4.148 -0.043 RESID 27 (L): C 177.935 177.935 178.019 -0.084 RESID 27 (L): CA 58.827 58.827 58.395 0.432 RESID 27 (L): CB 40.941 40.941 42.012 -1.071 RESID 27 (L): H 9.303 9.303 9.326 -0.023 RESID 28 (A): N 119.606 119.606 119.423 0.183 RESID 28 (A): HA 4.162 4.162 4.043 0.119 RESID 28 (A): C 180.279 180.279 179.308 0.971 RESID 28 (A): CA 55.725 55.725 54.952 0.773 RESID 28 (A): CB 18.247 18.247 18.230 0.017 RESID 28 (A): H 8.509 8.509 8.345 0.164 RESID 29 (K): N 120.138 120.138 120.308 -0.170 RESID 29 (K): HA 4.129 4.129 4.163 -0.034 RESID 29 (K): C 178.950 178.950 179.010 -0.060 RESID 29 (K): CA 58.585 58.585 58.779 -0.194 RESID 29 (K): CB 32.483 32.483 32.475 0.008 RESID 29 (K): H 7.873 7.873 7.627 0.246 RESID 30 (I): N 119.535 119.535 119.904 -0.369 RESID 30 (I): HA 3.505 3.505 3.679 -0.174 RESID 30 (I): C 177.466 177.466 177.589 -0.123 RESID 30 (I): CA 65.361 65.361 65.446 -0.085 RESID 30 (I): CB 38.622 38.622 38.194 0.429 RESID 30 (I): H 8.505 8.505 8.357 0.148 RESID 31 (Y): N 119.439 119.439 120.306 -0.867 RESID 31 (Y): HA 3.968 3.968 3.979 -0.011 RESID 31 (Y): C 175.513 175.513 177.517 -2.004 RESID 31 (Y): CA 60.900 60.900 61.977 -1.077 RESID 31 (Y): CB 37.939 37.939 38.416 -0.477 RESID 31 (Y): H 9.231 9.231 8.093 1.138 RESID 32 (T): N 113.378 113.378 113.855 -0.477 RESID 32 (T): HA 3.314 3.314 3.965 -0.651 RESID 32 (T): C 175.435 175.435 176.069 -0.634 RESID 32 (T): CA 66.900 66.900 66.226 0.674 RESID 32 (T): CB 68.631 68.631 68.351 0.280 RESID 32 (T): H 7.936 7.936 7.939 -0.003 RESID 33 (E): N 117.565 117.565 118.456 -0.891 RESID 33 (E): HA 4.050 4.050 4.279 -0.229 RESID 33 (E): C 178.716 178.716 178.372 0.344 RESID 33 (E): CA 57.200 57.200 58.004 -0.804 RESID 33 (E): CB 29.963 29.963 29.575 0.388 RESID 33 (E): H 7.359 7.359 7.562 -0.203 RESID 34 (A): N 124.323 124.323 122.167 2.156 RESID 34 (A): HA 3.629 3.629 3.860 -0.231 RESID 34 (A): C 177.232 177.232 178.163 -0.931 RESID 34 (A): CA 54.654 54.654 54.100 0.554 RESID 34 (A): CB 18.291 18.291 18.424 -0.133 RESID 34 (A): H 8.940 8.940 7.607 1.333 RESID 35 (K): N 110.920 110.920 114.897 -3.977 RESID 35 (K): HA 2.779 2.779 3.376 -0.597 RESID 35 (K): C 176.060 176.060 177.068 -1.008 RESID 35 (K): CA 56.704 56.704 57.465 -0.762 RESID 35 (K): CB 30.798 30.798 31.575 -0.777 RESID 35 (K): H 7.277 7.277 7.492 -0.215 RESID 36 (K): N 116.850 116.850 117.508 -0.658 RESID 36 (K): HA 3.920 3.920 4.058 -0.138 RESID 36 (K): C 177.544 177.544 176.772 0.772 RESID 36 (K): CA 56.783 56.783 57.186 -0.403 RESID 36 (K): CB 33.044 33.044 32.584 0.459 RESID 36 (K): H 6.808 6.808 7.197 -0.389 RESID 37 (V): N 120.331 120.331 119.357 0.974 RESID 37 (V): HA 4.144 4.144 3.989 0.155 RESID 37 (V): C 177.134 177.134 175.922 1.212 RESID 37 (V): CA 60.228 60.228 60.163 0.066 RESID 37 (V): CB 31.061 31.061 30.899 0.162 RESID 37 (V): H 7.413 7.413 7.029 0.384 RESID 38 (P): HA 4.306 4.306 4.326 -0.020 RESID 38 (P): C 176.763 176.763 176.633 0.130 RESID 38 (P): CA 65.420 65.420 64.655 0.765 RESID 38 (P): CB 31.961 31.961 32.001 -0.040 RESID 39 (W): N 110.211 110.211 116.976 -6.765 RESID 39 (W): HA 4.724 4.724 4.637 0.087 RESID 39 (W): C 176.216 176.216 176.099 0.117 RESID 39 (W): CA 53.500 53.500 55.825 -2.325 RESID 39 (W): CB 28.927 28.927 28.661 0.266 RESID 39 (W): H 6.356 6.356 7.340 -0.984 RESID 40 (F): N 124.624 124.624 124.425 0.199 RESID 40 (F): HA 3.696 3.696 3.996 -0.300 RESID 40 (F): C 174.966 174.966 175.175 -0.209 RESID 40 (F): CA 60.208 60.208 58.695 1.513 RESID 40 (F): CB 39.778 39.778 39.590 0.188 RESID 40 (F): H 7.282 7.282 6.994 0.288 RESID 41 (D): N 127.204 127.204 128.668 -1.464 RESID 41 (D): HA 4.642 4.642 4.699 -0.057 RESID 41 (D): C 175.904 175.904 176.380 -0.476 RESID 41 (D): CA 53.329 53.329 53.349 -0.020 RESID 41 (D): CB 41.280 41.280 42.632 -1.352 RESID 41 (D): H 7.038 7.038 7.979 -0.941 RESID 42 (Q): N 125.531 125.531 124.382 1.149 RESID 42 (Q): HA 4.177 4.177 4.183 -0.006 RESID 42 (Q): C 178.169 178.169 178.244 -0.075 RESID 42 (Q): CA 57.959 57.959 59.281 -1.321 RESID 42 (Q): CB 27.522 27.522 28.802 -1.280 RESID 42 (Q): H 9.072 9.072 8.779 0.293 RESID 43 (Q): N 118.221 118.221 118.433 -0.212 RESID 43 (Q): HA 4.327 4.327 4.076 0.251 RESID 43 (Q): C 177.154 177.154 178.420 -1.266 RESID 43 (Q): CA 58.141 58.141 58.648 -0.507 RESID 43 (Q): CB 29.254 29.254 28.542 0.712 RESID 43 (Q): H 8.356 8.356 8.426 -0.070 RESID 44 (N): N 115.402 115.402 115.947 -0.545 RESID 44 (N): HA 4.731 4.731 4.413 0.318 RESID 44 (N): C 175.200 175.200 176.904 -1.704 RESID 44 (N): CA 52.600 52.600 54.352 -1.752 RESID 44 (N): CB 41.059 41.059 38.440 2.619 RESID 44 (N): H 8.163 8.163 8.338 -0.175 RESID 45 (G): N 109.680 109.680 108.956 0.724 RESID 45 (G): C 175.200 175.200 176.048 -0.848 RESID 45 (G): CA 48.200 48.200 46.508 1.692 RESID 45 (G): H 8.094 8.094 7.978 0.116 RESID 46 (R): N 121.367 121.367 120.929 0.438 RESID 46 (R): HA 3.889 3.889 4.400 -0.511 RESID 46 (R): C 178.091 178.091 178.533 -0.442 RESID 46 (R): CA 60.870 60.870 59.195 1.675 RESID 46 (R): CB 29.283 29.283 29.531 -0.248 RESID 46 (R): H 8.893 8.893 8.113 0.780 RESID 47 (T): N 116.630 116.630 116.805 -0.175 RESID 47 (T): HA 3.668 3.668 4.113 -0.445 RESID 47 (T): C 176.060 176.060 177.047 -0.987 RESID 47 (T): CA 66.345 66.345 66.707 -0.362 RESID 47 (T): CB 67.794 67.794 68.617 -0.823 RESID 47 (T): H 7.397 7.397 7.563 -0.166 RESID 48 (Y): N 120.826 120.826 120.886 -0.060 RESID 48 (Y): HA 4.413 4.413 4.257 0.156 RESID 48 (Y): C 180.279 180.279 178.242 2.037 RESID 48 (Y): CA 57.920 57.920 59.077 -1.157 RESID 48 (Y): CB 35.100 35.100 37.110 -2.010 RESID 48 (Y): H 7.529 7.529 7.695 -0.166 RESID 49 (L): N 120.670 120.670 119.439 1.231 RESID 49 (L): HA 4.063 4.063 4.088 -0.025 RESID 49 (L): C 178.091 178.091 179.022 -0.931 RESID 49 (L): CA 58.259 58.259 57.935 0.324 RESID 49 (L): CB 42.259 42.259 41.584 0.675 RESID 49 (L): H 8.847 8.847 8.688 0.159 RESID 50 (K): N 119.596 119.596 120.360 -0.764 RESID 50 (K): HA 3.770 3.770 3.829 -0.059 RESID 50 (K): C 179.263 179.263 178.937 0.326 RESID 50 (K): CA 60.637 60.637 59.773 0.865 RESID 50 (K): CB 31.998 31.998 32.262 -0.264 RESID 50 (K): H 8.001 8.001 7.733 0.268 RESID 51 (Y): N 118.606 118.606 118.139 0.467 RESID 51 (Y): HA 4.299 4.299 4.325 -0.026 RESID 51 (Y): C 179.107 179.107 178.477 0.630 RESID 51 (Y): CA 60.238 60.238 61.143 -0.905 RESID 51 (Y): CB 37.337 37.337 38.354 -1.017 RESID 51 (Y): H 8.274 8.274 8.175 0.099 RESID 52 (S): N 117.699 117.699 117.562 0.137 RESID 52 (S): HA 4.227 4.227 4.163 0.064 RESID 52 (S): C 175.669 175.669 176.520 -0.851 RESID 52 (S): CA 63.312 63.312 62.782 0.530 RESID 52 (S): CB 63.520 63.520 63.123 0.397 RESID 52 (S): H 8.303 8.303 8.217 0.086 RESID 53 (I): N 121.571 121.571 122.676 -1.105 RESID 53 (I): HA 3.281 3.281 3.458 -0.177 RESID 53 (I): C 176.685 176.685 177.326 -0.641 RESID 53 (I): CA 66.039 66.039 65.689 0.350 RESID 53 (I): CB 37.522 37.522 37.481 0.041 RESID 53 (I): H 8.543 8.543 8.133 0.410 RESID 54 (K): N 117.799 117.799 119.771 -1.972 RESID 54 (K): HA 3.877 3.877 3.832 0.045 RESID 54 (K): C 179.107 179.107 178.844 0.263 RESID 54 (K): CA 59.852 59.852 59.804 0.048 RESID 54 (K): CB 32.014 32.014 32.277 -0.263 RESID 54 (K): H 7.572 7.572 7.816 -0.244 RESID 55 (A): N 121.284 121.284 121.247 0.037 RESID 55 (A): HA 4.115 4.115 4.199 -0.084 RESID 55 (A): C 180.201 180.201 180.054 0.147 RESID 55 (A): CA 54.997 54.997 54.804 0.193 RESID 55 (A): CB 17.920 17.920 18.435 -0.515 RESID 55 (A): H 7.669 7.669 7.813 -0.144 RESID 56 (L): N 119.236 119.236 118.334 0.902 RESID 56 (L): HA 4.420 4.420 4.135 0.285 RESID 56 (L): C 179.966 179.966 178.470 1.496 RESID 56 (L): CA 56.094 56.094 56.916 -0.822 RESID 56 (L): CB 42.361 42.361 41.715 0.646 RESID 56 (L): H 8.302 8.302 8.000 0.302 RESID 57 (V): N 122.357 122.357 119.585 2.772 RESID 57 (V): HA 4.367 4.367 4.038 0.329 RESID 57 (V): C 180.669 180.669 178.833 1.836 RESID 57 (V): CA 65.106 65.106 65.294 -0.188 RESID 57 (V): CB 32.006 32.006 31.000 1.006 RESID 57 (V): H 8.555 8.555 8.049 0.506 RESID 58 (Q): N 120.472 120.472 118.231 2.241 RESID 58 (Q): HA 4.125 4.125 4.183 -0.058 RESID 58 (Q): C 177.154 177.154 177.545 -0.391 RESID 58 (Q): CA 58.820 58.820 57.973 0.847 RESID 58 (Q): CB 28.200 28.200 28.586 -0.386 RESID 58 (Q): H 8.078 8.078 7.560 0.518 RESID 59 (N): N 114.176 114.176 117.143 -2.967 RESID 59 (N): HA 4.879 4.879 4.749 0.130 RESID 59 (N): C 175.122 175.122 174.245 0.877 RESID 59 (N): CA 51.580 51.580 53.861 -2.280 RESID 59 (N): CB 37.696 37.696 39.023 -1.327 RESID 59 (N): H 7.704 7.704 7.947 -0.243 RESID 60 (D): N 113.376 113.376 114.608 -1.232 RESID 60 (D): HA 4.463 4.463 4.402 0.061 RESID 60 (D): C 175.279 175.279 176.167 -0.888 RESID 60 (D): CA 56.072 56.072 55.605 0.467 RESID 60 (D): CB 39.909 39.909 38.740 1.169 RESID 60 (D): H 7.900 7.900 8.234 -0.334 RESID 61 (T): N 117.382 117.382 112.970 4.412 RESID 61 (T): HA 4.097 4.097 4.143 -0.046 RESID 61 (T): C 174.966 174.966 173.891 1.075 RESID 61 (T): CA 67.141 67.141 66.006 1.135 RESID 61 (T): CB 68.143 68.143 69.754 -1.611 RESID 61 (T): H 8.776 8.776 8.292 0.484 RESID 62 (L): N 118.406 118.406 120.001 -1.595 RESID 62 (L): HA 5.163 5.163 5.365 -0.202 RESID 62 (L): C 175.122 175.122 175.412 -0.290 RESID 62 (L): CA 51.841 51.841 53.306 -1.464 RESID 62 (L): CB 45.465 45.465 45.515 -0.050 RESID 62 (L): H 7.653 7.653 7.689 -0.036 RESID 63 (L): N 119.075 119.075 122.240 -3.165 RESID 63 (L): HA 4.650 4.650 4.795 -0.145 RESID 63 (L): C 175.904 175.904 175.564 0.340 RESID 63 (L): CA 53.024 53.024 53.739 -0.715 RESID 63 (L): CB 44.041 44.041 43.659 0.382 RESID 63 (L): H 9.145 9.145 8.734 0.411 RESID 64 (Q): N 123.978 123.978 123.854 0.124 RESID 64 (Q): HA 4.576 4.576 4.593 -0.017 RESID 64 (Q): C 175.435 175.435 175.376 0.059 RESID 64 (Q): CA 55.026 55.026 55.617 -0.591 RESID 64 (Q): CB 29.256 29.256 28.675 0.581 RESID 64 (Q): H 8.995 8.995 8.809 0.186 RESID 65 (V): N 126.750 126.750 129.047 -2.297 RESID 65 (V): HA 4.025 4.025 4.319 -0.294 RESID 65 (V): C 175.747 175.747 174.309 1.438 RESID 65 (V): CA 61.920 61.920 61.461 0.459 RESID 65 (V): CB 32.502 32.502 31.459 1.042 RESID 65 (V): H 8.520 8.520 8.743 -0.223 RESID 66 (K): N 124.150 124.150 125.460 -1.310 RESID 66 (K): HA 4.212 4.212 4.625 -0.413 RESID 66 (K): C 176.607 176.607 177.625 -1.018 RESID 66 (K): CA 56.776 56.776 54.689 2.087 RESID 66 (K): CB 33.019 33.019 33.250 -0.231 RESID 66 (K): H 8.311 8.311 8.110 0.201 RESID 67 (G): N 109.952 109.952 110.682 -0.730 RESID 67 (G): C 173.716 173.716 175.339 -1.623 RESID 67 (G): CA 44.902 44.902 46.089 -1.187 RESID 67 (G): H 8.401 8.401 8.517 -0.116 RESID 68 (T): N 111.619 111.619 114.120 -2.501 RESID 68 (T): HA 4.399 4.399 4.463 -0.064 RESID 68 (T): C 175.279 175.279 174.853 0.426 RESID 68 (T): CA 61.243 61.243 61.728 -0.485 RESID 68 (T): CB 69.860 69.860 68.796 1.064 RESID 68 (T): H 8.032 8.032 7.965 0.067 RESID 69 (G): N 111.951 111.951 109.515 2.436 RESID 69 (G): C 174.572 174.572 173.318 1.254 RESID 69 (G): CA 45.580 45.580 44.472 1.108 RESID 69 (G): H 8.581 8.581 7.509 1.072 RESID 70 (A): HA 4.302 4.302 3.902 0.400 RESID 70 (A): C 177.774 177.774 177.704 0.070 RESID 70 (A): CA 53.061 53.061 52.397 0.664 RESID 70 (A): CB 18.921 18.921 18.476 0.445 RESID 71 (N): N 115.782 115.782 114.716 1.066 RESID 71 (N): HA 4.880 4.880 4.378 0.502 RESID 71 (N): C 174.966 174.966 174.208 0.758 RESID 71 (N): CA 52.744 52.744 54.971 -2.227 RESID 71 (N): CB 39.217 39.217 37.718 1.499 RESID 71 (N): H 8.151 8.151 8.530 -0.379 RESID 72 (G): N 107.783 107.783 106.931 0.852 RESID 72 (G): C 172.700 172.700 172.743 -0.043 RESID 72 (G): CA 44.902 44.902 44.961 -0.059 RESID 72 (G): H 8.051 8.051 7.649 0.402 RESID 73 (S): N 114.063 114.063 120.898 -6.835 RESID 73 (S): HA 4.484 4.484 4.435 0.049 RESID 73 (S): C 172.480 172.480 172.672 -0.192 RESID 73 (S): CA 56.717 56.717 57.217 -0.499 RESID 73 (S): CB 65.043 65.043 64.209 0.834 RESID 73 (S): H 7.761 7.761 8.368 -0.607 RESID 74 (F): N 119.449 119.449 123.312 -3.863 RESID 74 (F): HA 5.482 5.482 5.429 0.053 RESID 74 (F): C 174.185 174.185 175.716 -1.531 RESID 74 (F): CA 57.461 57.461 56.425 1.036 RESID 74 (F): CB 43.011 43.011 41.749 1.262 RESID 74 (F): H 8.489 8.489 8.571 -0.082 RESID 75 (K): N 119.294 119.294 121.726 -2.432 RESID 75 (K): HA 4.959 4.959 4.837 0.122 RESID 75 (K): C 175.669 175.669 174.768 0.901 RESID 75 (K): CA 53.404 53.404 54.103 -0.699 RESID 75 (K): CB 37.239 37.239 35.955 1.284 RESID 75 (K): H 8.894 8.894 8.452 0.442 RESID 76 (L): N 121.201 121.201 120.736 0.465 RESID 76 (L): HA 4.372 4.372 4.622 -0.250 RESID 76 (L): C 177.075 177.075 177.334 -0.259 RESID 76 (L): CA 55.778 55.778 54.970 0.808 RESID 76 (L): CB 41.641 41.641 42.459 -0.818 RESID 76 (L): H 9.023 9.023 8.633 0.390 RESID 77 (N): N 120.222 120.222 121.862 -1.640 RESID 77 (N): HA 4.673 4.673 4.672 0.001 RESID 77 (N): C 175.669 175.669 175.536 0.133 RESID 77 (N): CA 51.802 51.802 53.370 -1.568 RESID 77 (N): CB 37.863 37.863 38.267 -0.404 RESID 77 (N): H 8.333 8.333 8.480 -0.147 RESID 78 (R): N 125.225 125.225 126.733 -1.508 RESID 78 (R): HA 4.213 4.213 4.418 -0.205 RESID 78 (R): C 176.607 176.607 176.809 -0.202 RESID 78 (R): CA 57.376 57.376 56.359 1.016 RESID 78 (R): CB 30.041 30.041 31.107 -1.066 RESID 78 (R): H 8.373 8.373 8.310 0.063 RESID 79 (K): N 119.831 119.831 120.347 -0.516 RESID 79 (K): HA 4.205 4.205 4.565 -0.360 RESID 79 (K): C 177.075 177.075 175.654 1.421 RESID 79 (K): CA 57.143 57.143 55.448 1.695 RESID 79 (K): CB 32.341 32.341 32.406 -0.065 RESID 79 (K): H 8.095 8.095 7.846 0.249 RESID 80 (K): N 119.767 119.767 120.899 -1.132 RESID 80 (K): HA 4.304 4.304 4.064 0.240 RESID 80 (K): C 176.607 176.607 177.959 -1.352 RESID 80 (K): CA 56.085 56.085 58.218 -2.133 RESID 80 (K): CB 33.017 33.017 31.790 1.227 RESID 80 (K): H 7.671 7.671 8.498 -0.827 RESID 81 (L): N 121.868 121.868 118.967 2.901 RESID 81 (L): HA 4.357 4.357 4.073 0.284 RESID 81 (L): C 177.214 177.214 178.344 -1.130 RESID 81 (L): CA 55.371 55.371 57.021 -1.650 RESID 81 (L): CB 42.487 42.487 41.674 0.813 RESID 81 (L): H 7.996 7.996 8.003 -0.007 RESID 82 (E): N 120.499 120.499 116.848 3.651 RESID 82 (E): HA 4.342 4.342 4.528 -0.186 RESID 82 (E): C 175.875 175.875 177.166 -1.291 RESID 82 (E): CA 56.331 56.331 56.469 -0.138 RESID 82 (E): CB 30.322 30.322 31.509 -1.187 RESID 82 (E): H 8.262 8.262 7.751 0.511 N HA C CA CB H RESID 4 (Q): 1.339 -0.131 -0.143 0.469 -0.274 -0.143 RESID 5 (P): ----- -0.338 ----- 0.894 0.174 ----- RESID 6 (G): ----- ----- 1.279 0.747 ----- ----- RESID 7 (K): -2.034 0.072 2.140 0.356 -0.651 -0.821 RESID 8 (Y): -0.485 -0.279 -0.762 1.949 0.204 -0.202 RESID 9 (S): 1.622 0.097 -0.581 0.716 -0.040 -0.010 RESID 10 (Q): -0.890 -0.017 -0.382 0.219 -0.974 -0.169 RESID 11 (L): -1.638 0.272 1.692 -0.229 0.016 0.105 RESID 12 (V): 4.136 -0.163 -1.222 1.419 -0.248 0.674 RESID 13 (V): -1.594 -0.156 -0.462 0.711 0.427 0.032 RESID 14 (E): -1.364 -0.048 0.255 -0.378 -0.045 0.371 RESID 15 (T): -0.823 -0.231 -0.566 0.411 -0.865 0.386 RESID 16 (I): -0.104 -0.242 1.816 1.665 0.603 0.303 RESID 17 (R): 0.453 -0.060 0.179 0.245 0.172 0.641 RESID 18 (R): 0.213 -0.133 0.447 0.791 0.225 0.606 RESID 19 (L): 2.138 -0.266 1.847 1.667 -0.347 0.475 RESID 20 (G): -2.292 ----- 0.198 1.914 ----- -0.237 RESID 21 (E): -1.425 -0.101 0.771 1.546 0.235 0.934 RESID 22 (R): ----- 0.072 0.937 0.492 0.606 ----- RESID 23 (N): -0.605 0.285 -0.252 -0.454 -0.077 0.455 RESID 24 (G): -4.120 ----- -0.975 -0.030 ----- -0.400 RESID 25 (S): -3.675 0.558 -0.970 -0.100 0.462 0.406 RESID 26 (S): -0.819 0.345 -1.143 -2.251 1.573 -0.195 RESID 27 (L): -3.044 -0.043 -0.084 0.432 -1.071 -0.023 RESID 28 (A): 0.183 0.119 0.971 0.773 0.017 0.164 RESID 29 (K): -0.170 -0.034 -0.060 -0.194 0.008 0.246 RESID 30 (I): -0.369 -0.174 -0.123 -0.085 0.429 0.148 RESID 31 (Y): -0.867 -0.011 -2.004 -1.077 -0.477 1.138 RESID 32 (T): -0.477 -0.651 -0.634 0.674 0.280 -0.003 RESID 33 (E): -0.891 -0.229 0.344 -0.804 0.388 -0.203 RESID 34 (A): 2.156 -0.231 -0.931 0.554 -0.133 1.333 RESID 35 (K): -3.977 -0.597 -1.008 -0.762 -0.777 -0.215 RESID 36 (K): -0.658 -0.138 0.772 -0.403 0.459 -0.389 RESID 37 (V): 0.974 0.155 1.212 0.066 0.162 0.384 RESID 38 (P): ----- -0.020 0.130 0.765 -0.040 ----- RESID 39 (W): -6.765 0.087 0.117 -2.325 0.266 -0.984 RESID 40 (F): 0.199 -0.300 -0.209 1.513 0.188 0.288 RESID 41 (D): -1.464 -0.057 -0.476 -0.020 -1.352 -0.941 RESID 42 (Q): 1.149 -0.006 -0.075 -1.321 -1.280 0.293 RESID 43 (Q): -0.212 0.251 -1.266 -0.507 0.712 -0.070 RESID 44 (N): -0.545 0.318 -1.704 -1.752 2.619 -0.175 RESID 45 (G): 0.724 ----- -0.848 1.692 ----- 0.116 RESID 46 (R): 0.438 -0.511 -0.442 1.675 -0.248 0.780 RESID 47 (T): -0.175 -0.445 -0.987 -0.362 -0.823 -0.166 RESID 48 (Y): -0.060 0.156 2.037 -1.157 -2.010 -0.166 RESID 49 (L): 1.231 -0.025 -0.931 0.324 0.675 0.159 RESID 50 (K): -0.764 -0.059 0.326 0.865 -0.264 0.268 RESID 51 (Y): 0.467 -0.026 0.630 -0.905 -1.017 0.099 RESID 52 (S): 0.137 0.064 -0.851 0.530 0.397 0.086 RESID 53 (I): -1.105 -0.177 -0.641 0.350 0.041 0.410 RESID 54 (K): -1.972 0.045 0.263 0.048 -0.263 -0.244 RESID 55 (A): 0.037 -0.084 0.147 0.193 -0.515 -0.144 RESID 56 (L): 0.902 0.285 1.496 -0.822 0.646 0.302 RESID 57 (V): 2.772 0.329 1.836 -0.188 1.006 0.506 RESID 58 (Q): 2.241 -0.058 -0.391 0.847 -0.386 0.518 RESID 59 (N): -2.967 0.130 0.877 -2.280 -1.327 -0.243 RESID 60 (D): -1.232 0.061 -0.888 0.467 1.169 -0.334 RESID 61 (T): 4.412 -0.046 1.075 1.135 -1.611 0.484 RESID 62 (L): -1.595 -0.202 -0.290 -1.464 -0.050 -0.036 RESID 63 (L): -3.165 -0.145 0.340 -0.715 0.382 0.411 RESID 64 (Q): 0.124 -0.017 0.059 -0.591 0.581 0.186 RESID 65 (V): -2.297 -0.294 1.438 0.459 1.042 -0.223 RESID 66 (K): -1.310 -0.413 -1.018 2.087 -0.231 0.201 RESID 67 (G): -0.730 ----- -1.623 -1.187 ----- -0.116 RESID 68 (T): -2.501 -0.064 0.426 -0.485 1.064 0.067 RESID 69 (G): 2.436 ----- 1.254 1.108 ----- 1.072 RESID 70 (A): ----- 0.400 0.070 0.664 0.445 ----- RESID 71 (N): 1.066 0.502 0.758 -2.227 1.499 -0.379 RESID 72 (G): 0.852 ----- -0.043 -0.059 ----- 0.402 RESID 73 (S): -6.835 0.049 -0.192 -0.499 0.834 -0.607 RESID 74 (F): -3.863 0.053 -1.531 1.036 1.262 -0.082 RESID 75 (K): -2.432 0.122 0.901 -0.699 1.284 0.442 RESID 76 (L): 0.465 -0.250 -0.259 0.808 -0.818 0.390 RESID 77 (N): -1.640 0.001 0.133 -1.568 -0.404 -0.147 RESID 78 (R): -1.508 -0.205 -0.202 1.016 -1.066 0.063 RESID 79 (K): -0.516 -0.360 1.421 1.695 -0.065 0.249 RESID 80 (K): -1.132 0.240 -1.352 -2.133 1.227 -0.827 RESID 81 (L): 2.901 0.284 -1.130 -1.650 0.813 -0.007 RESID 82 (E): 3.651 -0.186 -1.291 -0.138 -1.187 0.511 DATA CS_STAT_INFO N RMS: 2.151 ppm Count: 74 Average Difference: 0.536 +/- 2.098 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 87 Average Difference: 0.019 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.967 ppm Count: 79 Average Difference: 0.009 +/- 0.973 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 80 Average Difference: -0.086 +/- 1.088 ppm DATA CS_STAT_INFO CB RMS: 0.847 ppm Count: 73 Average Difference: -0.024 +/- 0.852 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 74 Average Difference: -0.111 +/- 0.444 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.270 4.270 4.245 0.025 RESID 3 (M): C 175.362 175.362 175.161 0.201 RESID 3 (M): CA 55.318 55.318 56.315 -0.997 RESID 3 (M): CB 32.724 32.724 32.340 0.384 RESID 4 (Q): N 122.983 122.983 120.365 2.618 RESID 4 (Q): HA 4.563 4.563 4.605 -0.042 RESID 4 (Q): C 173.835 173.835 174.305 -0.470 RESID 4 (Q): CA 53.521 53.521 54.262 -0.741 RESID 4 (Q): CB 28.765 28.765 28.790 -0.025 RESID 4 (Q): H 8.267 8.267 8.669 -0.402 RESID 5 (P): HA 3.968 3.968 4.314 -0.346 RESID 5 (P): CA 63.992 63.992 62.947 1.046 RESID 5 (P): CB 31.696 31.696 31.844 -0.148 RESID 6 (G): C 175.512 175.512 174.418 1.094 RESID 6 (G): CA 46.036 46.036 44.551 1.485 RESID 7 (K): N 121.187 121.187 123.222 -2.035 RESID 7 (K): HA 4.152 4.152 3.993 0.159 RESID 7 (K): C 179.107 179.107 177.577 1.530 RESID 7 (K): CA 57.955 57.955 58.456 -0.501 RESID 7 (K): CB 31.641 31.641 32.425 -0.784 RESID 7 (K): H 7.788 7.788 7.791 -0.003 RESID 8 (Y): N 119.428 119.428 117.865 1.563 RESID 8 (Y): HA 4.302 4.302 4.586 -0.284 RESID 8 (Y): C 177.544 177.544 178.113 -0.569 RESID 8 (Y): CA 63.600 63.600 60.874 2.726 RESID 8 (Y): CB 38.170 38.170 37.907 0.263 RESID 8 (Y): H 8.197 8.197 8.380 -0.183 RESID 9 (S): N 116.845 116.845 115.300 1.545 RESID 9 (S): HA 4.241 4.241 4.150 0.091 RESID 9 (S): C 175.982 175.982 176.617 -0.635 RESID 9 (S): CA 62.258 62.258 62.032 0.226 RESID 9 (S): CB 62.254 62.254 62.893 -0.639 RESID 9 (S): H 8.279 8.279 7.944 0.335 RESID 10 (Q): N 120.862 120.862 121.660 -0.798 RESID 10 (Q): HA 4.086 4.086 4.156 -0.070 RESID 10 (Q): C 177.779 177.779 178.618 -0.839 RESID 10 (Q): CA 58.742 58.742 58.018 0.724 RESID 10 (Q): CB 27.900 27.900 28.223 -0.323 RESID 10 (Q): H 7.765 7.765 7.606 0.159 RESID 11 (L): N 119.752 119.752 122.123 -2.371 RESID 11 (L): HA 4.394 4.394 4.183 0.211 RESID 11 (L): C 180.357 180.357 178.845 1.512 RESID 11 (L): CA 57.715 57.715 57.845 -0.130 RESID 11 (L): CB 41.938 41.938 41.916 0.022 RESID 11 (L): H 7.805 7.805 8.245 -0.440 RESID 12 (V): N 122.619 122.619 118.794 3.825 RESID 12 (V): HA 3.331 3.331 3.486 -0.155 RESID 12 (V): C 176.841 176.841 178.105 -1.264 RESID 12 (V): CA 68.417 68.417 67.065 1.352 RESID 12 (V): CB 31.319 31.319 31.637 -0.318 RESID 12 (V): H 8.355 8.355 7.653 0.702 RESID 13 (V): N 118.472 118.472 119.844 -1.372 RESID 13 (V): HA 3.394 3.394 3.506 -0.112 RESID 13 (V): C 177.622 177.622 178.093 -0.471 RESID 13 (V): CA 67.767 67.767 67.076 0.691 RESID 13 (V): CB 31.904 31.904 31.513 0.391 RESID 13 (V): H 7.636 7.636 7.716 -0.080 RESID 14 (E): N 117.137 117.137 118.880 -1.743 RESID 14 (E): HA 4.074 4.074 4.017 0.057 RESID 14 (E): C 179.576 179.576 179.298 0.278 RESID 14 (E): CA 58.829 58.829 59.611 -0.782 RESID 14 (E): CB 29.400 29.400 29.471 -0.071 RESID 14 (E): H 8.642 8.642 8.072 0.570 RESID 15 (T): N 116.678 116.678 116.893 -0.215 RESID 15 (T): HA 3.859 3.859 4.028 -0.169 RESID 15 (T): C 175.669 175.669 176.442 -0.773 RESID 15 (T): CA 67.743 67.743 67.505 0.238 RESID 15 (T): CB 67.761 67.761 68.513 -0.751 RESID 15 (T): H 8.354 8.354 8.082 0.272 RESID 16 (I): N 121.241 121.241 121.080 0.161 RESID 16 (I): HA 3.504 3.504 3.664 -0.160 RESID 16 (I): C 179.576 179.576 177.815 1.761 RESID 16 (I): CA 66.854 66.854 65.217 1.637 RESID 16 (I): CB 38.208 38.208 37.458 0.750 RESID 16 (I): H 8.342 8.342 8.088 0.254 RESID 17 (R): N 120.540 120.540 119.627 0.913 RESID 17 (R): HA 3.982 3.982 4.057 -0.075 RESID 17 (R): C 178.482 178.482 178.661 -0.179 RESID 17 (R): CA 59.527 59.527 58.965 0.562 RESID 17 (R): CB 30.302 30.302 29.982 0.320 RESID 17 (R): H 8.496 8.496 7.794 0.702 RESID 18 (R): N 118.955 118.955 118.256 0.699 RESID 18 (R): HA 3.990 3.990 4.131 -0.141 RESID 18 (R): C 178.794 178.794 178.974 -0.180 RESID 18 (R): CA 59.015 59.015 57.942 1.073 RESID 18 (R): CB 30.111 30.111 29.989 0.122 RESID 18 (R): H 8.257 8.257 7.877 0.380 RESID 19 (L): N 118.486 118.486 117.583 0.903 RESID 19 (L): HA 4.053 4.053 4.187 -0.134 RESID 19 (L): C 179.419 179.419 177.997 1.422 RESID 19 (L): CA 57.102 57.102 55.833 1.269 RESID 19 (L): CB 42.296 42.296 42.447 -0.151 RESID 19 (L): H 8.179 8.179 8.020 0.159 RESID 20 (G): N 104.303 104.303 106.316 -2.013 RESID 20 (G): C 175.200 175.200 174.818 0.382 RESID 20 (G): CA 47.485 47.485 45.461 2.024 RESID 20 (G): H 7.520 7.520 7.744 -0.224 RESID 21 (E): N 118.725 118.725 120.030 -1.305 RESID 21 (E): HA 4.220 4.220 4.274 -0.054 RESID 21 (E): C 179.280 179.280 176.861 2.419 RESID 21 (E): CA 57.569 57.569 56.085 1.484 RESID 21 (E): CB 29.980 29.980 29.776 0.204 RESID 21 (E): H 8.674 8.674 7.789 0.885 RESID 22 (R): HA 4.005 4.005 4.106 -0.101 RESID 22 (R): C 177.150 177.150 177.492 -0.342 RESID 22 (R): CA 59.467 59.467 58.824 0.643 RESID 22 (R): CB 29.953 29.953 30.496 -0.543 RESID 23 (N): N 114.707 114.707 115.645 -0.938 RESID 23 (N): HA 4.998 4.998 4.644 0.354 RESID 23 (N): C 174.888 174.888 175.236 -0.348 RESID 23 (N): CA 51.900 51.900 53.724 -1.824 RESID 23 (N): CB 38.504 38.504 39.840 -1.336 RESID 23 (N): H 8.662 8.662 8.019 0.643 RESID 24 (G): N 104.147 104.147 106.021 -1.874 RESID 24 (G): C 172.075 172.075 172.639 -0.564 RESID 24 (G): CA 44.700 44.700 44.415 0.285 RESID 24 (G): H 7.130 7.130 8.030 -0.900 RESID 25 (S): N 113.134 113.134 116.577 -3.443 RESID 25 (S): HA 5.329 5.329 4.805 0.524 RESID 25 (S): C 173.716 173.716 174.993 -1.277 RESID 25 (S): CA 57.259 57.259 55.455 1.804 RESID 25 (S): CB 66.600 66.600 64.951 1.649 RESID 25 (S): H 8.661 8.661 8.464 0.197 RESID 26 (S): N 121.159 121.159 123.856 -2.697 RESID 26 (S): HA 4.962 4.962 4.586 0.376 RESID 26 (S): C 174.732 174.732 175.733 -1.001 RESID 26 (S): CA 56.600 56.600 58.354 -1.754 RESID 26 (S): CB 65.369 65.369 64.188 1.181 RESID 26 (S): H 8.841 8.841 8.886 -0.045 RESID 27 (L): N 121.372 121.372 123.857 -2.485 RESID 27 (L): HA 4.105 4.105 4.196 -0.091 RESID 27 (L): C 177.935 177.935 178.038 -0.103 RESID 27 (L): CA 58.827 58.827 57.794 1.033 RESID 27 (L): CB 40.941 40.941 41.836 -0.895 RESID 27 (L): H 9.303 9.303 8.306 0.997 RESID 28 (A): N 119.606 119.606 121.144 -1.538 RESID 28 (A): HA 4.162 4.162 4.035 0.127 RESID 28 (A): C 180.279 180.279 179.399 0.880 RESID 28 (A): CA 55.725 55.725 55.243 0.482 RESID 28 (A): CB 18.247 18.247 18.112 0.135 RESID 28 (A): H 8.509 8.509 8.202 0.307 RESID 29 (K): N 120.138 120.138 119.852 0.286 RESID 29 (K): HA 4.129 4.129 4.185 -0.056 RESID 29 (K): C 178.950 178.950 178.985 -0.035 RESID 29 (K): CA 58.585 58.585 58.388 0.197 RESID 29 (K): CB 32.483 32.483 32.260 0.223 RESID 29 (K): H 7.873 7.873 7.534 0.339 RESID 30 (I): N 119.535 119.535 119.579 -0.044 RESID 30 (I): HA 3.505 3.505 3.670 -0.165 RESID 30 (I): C 177.466 177.466 177.709 -0.243 RESID 30 (I): CA 65.361 65.361 65.655 -0.294 RESID 30 (I): CB 38.622 38.622 38.026 0.596 RESID 30 (I): H 8.505 8.505 8.350 0.155 RESID 31 (Y): N 119.439 119.439 121.014 -1.575 RESID 31 (Y): HA 3.968 3.968 4.024 -0.056 RESID 31 (Y): C 175.513 175.513 177.494 -1.981 RESID 31 (Y): CA 60.900 60.900 62.088 -1.188 RESID 31 (Y): CB 37.939 37.939 38.287 -0.348 RESID 31 (Y): H 9.231 9.231 7.927 1.304 RESID 32 (T): N 113.378 113.378 113.942 -0.564 RESID 32 (T): HA 3.314 3.314 3.847 -0.533 RESID 32 (T): C 175.435 175.435 175.888 -0.453 RESID 32 (T): CA 66.900 66.900 66.068 0.832 RESID 32 (T): CB 68.631 68.631 68.654 -0.023 RESID 32 (T): H 7.936 7.936 8.080 -0.144 RESID 33 (E): N 117.565 117.565 118.287 -0.722 RESID 33 (E): HA 4.050 4.050 4.311 -0.261 RESID 33 (E): C 178.716 178.716 178.066 0.650 RESID 33 (E): CA 57.200 57.200 57.778 -0.578 RESID 33 (E): CB 29.963 29.963 29.866 0.097 RESID 33 (E): H 7.359 7.359 7.549 -0.190 RESID 34 (A): N 124.323 124.323 120.986 3.337 RESID 34 (A): HA 3.629 3.629 4.036 -0.407 RESID 34 (A): C 177.232 177.232 177.313 -0.081 RESID 34 (A): CA 54.654 54.654 53.161 1.493 RESID 34 (A): CB 18.291 18.291 18.553 -0.262 RESID 34 (A): H 8.940 8.940 7.840 1.100 RESID 35 (K): N 110.920 110.920 115.512 -4.592 RESID 35 (K): HA 2.779 2.779 2.728 0.051 RESID 35 (K): C 176.060 176.060 177.342 -1.282 RESID 35 (K): CA 56.704 56.704 56.816 -0.112 RESID 35 (K): CB 30.798 30.798 31.852 -1.054 RESID 35 (K): H 7.277 7.277 7.441 -0.164 RESID 36 (K): N 116.850 116.850 122.236 -5.386 RESID 36 (K): HA 3.920 3.920 4.196 -0.276 RESID 36 (K): C 177.544 177.544 175.130 2.414 RESID 36 (K): CA 56.783 56.783 56.160 0.623 RESID 36 (K): CB 33.044 33.044 31.471 1.573 RESID 36 (K): H 6.808 6.808 7.370 -0.562 RESID 37 (V): N 120.331 120.331 118.900 1.431 RESID 37 (V): HA 4.144 4.144 4.434 -0.290 RESID 37 (V): C 177.134 177.134 175.459 1.675 RESID 37 (V): CA 60.228 60.228 57.859 2.369 RESID 37 (V): CB 31.061 31.061 32.205 -1.144 RESID 37 (V): H 7.413 7.413 7.214 0.199 RESID 38 (P): HA 4.306 4.306 4.406 -0.100 RESID 38 (P): C 176.763 176.763 176.718 0.045 RESID 38 (P): CA 65.420 65.420 64.674 0.746 RESID 38 (P): CB 31.961 31.961 32.081 -0.120 RESID 39 (W): N 110.211 110.211 116.997 -6.786 RESID 39 (W): HA 4.724 4.724 4.755 -0.031 RESID 39 (W): C 176.216 176.216 175.420 0.796 RESID 39 (W): CA 53.500 53.500 54.596 -1.097 RESID 39 (W): CB 28.927 28.927 28.829 0.098 RESID 39 (W): H 6.356 6.356 7.478 -1.122 RESID 40 (F): N 124.624 124.624 122.788 1.836 RESID 40 (F): HA 3.696 3.696 4.241 -0.545 RESID 40 (F): C 174.966 174.966 174.754 0.212 RESID 40 (F): CA 60.208 60.208 58.334 1.874 RESID 40 (F): CB 39.778 39.778 39.969 -0.191 RESID 40 (F): H 7.282 7.282 7.079 0.203 RESID 41 (D): N 127.204 127.204 126.050 1.154 RESID 41 (D): HA 4.642 4.642 4.690 -0.048 RESID 41 (D): C 175.904 175.904 176.079 -0.175 RESID 41 (D): CA 53.329 53.329 52.810 0.519 RESID 41 (D): CB 41.280 41.280 42.362 -1.082 RESID 41 (D): H 7.038 7.038 8.057 -1.019 RESID 42 (Q): N 125.531 125.531 123.595 1.936 RESID 42 (Q): HA 4.177 4.177 4.421 -0.244 RESID 42 (Q): C 178.169 178.169 177.147 1.022 RESID 42 (Q): CA 57.959 57.959 57.738 0.221 RESID 42 (Q): CB 27.522 27.522 28.777 -1.255 RESID 42 (Q): H 9.072 9.072 8.886 0.186 RESID 43 (Q): N 118.221 118.221 118.638 -0.417 RESID 43 (Q): HA 4.327 4.327 4.326 0.001 RESID 43 (Q): C 177.154 177.154 177.099 0.055 RESID 43 (Q): CA 58.141 58.141 57.542 0.599 RESID 43 (Q): CB 29.254 29.254 29.331 -0.077 RESID 43 (Q): H 8.356 8.356 7.671 0.685 RESID 44 (N): N 115.402 115.402 115.505 -0.103 RESID 44 (N): HA 4.731 4.731 4.572 0.159 RESID 44 (N): C 175.200 175.200 176.415 -1.215 RESID 44 (N): CA 52.600 52.600 53.627 -1.027 RESID 44 (N): CB 41.059 41.059 39.364 1.694 RESID 44 (N): H 8.163 8.163 8.135 0.028 RESID 45 (G): N 109.680 109.680 109.012 0.668 RESID 45 (G): C 175.200 175.200 175.763 -0.563 RESID 45 (G): CA 48.200 48.200 46.647 1.553 RESID 45 (G): H 8.094 8.094 8.003 0.091 RESID 46 (R): N 121.367 121.367 120.385 0.982 RESID 46 (R): HA 3.889 3.889 4.338 -0.449 RESID 46 (R): C 178.091 178.091 178.109 -0.018 RESID 46 (R): CA 60.870 60.870 59.276 1.594 RESID 46 (R): CB 29.283 29.283 29.210 0.073 RESID 46 (R): H 8.893 8.893 8.471 0.422 RESID 47 (T): N 116.630 116.630 116.832 -0.202 RESID 47 (T): HA 3.668 3.668 4.080 -0.412 RESID 47 (T): C 176.060 176.060 177.002 -0.942 RESID 47 (T): CA 66.345 66.345 67.094 -0.749 RESID 47 (T): CB 67.794 67.794 68.307 -0.513 RESID 47 (T): H 7.397 7.397 7.484 -0.087 RESID 48 (Y): N 120.826 120.826 121.009 -0.183 RESID 48 (Y): HA 4.413 4.413 4.182 0.231 RESID 48 (Y): C 180.279 180.279 177.957 2.322 RESID 48 (Y): CA 57.920 57.920 59.913 -1.993 RESID 48 (Y): CB 35.100 35.100 36.801 -1.701 RESID 48 (Y): H 7.529 7.529 7.703 -0.174 RESID 49 (L): N 120.670 120.670 119.462 1.208 RESID 49 (L): HA 4.063 4.063 4.109 -0.046 RESID 49 (L): C 178.091 178.091 179.022 -0.931 RESID 49 (L): CA 58.259 58.259 57.879 0.380 RESID 49 (L): CB 42.259 42.259 41.785 0.474 RESID 49 (L): H 8.847 8.847 8.677 0.170 RESID 50 (K): N 119.596 119.596 119.964 -0.368 RESID 50 (K): HA 3.770 3.770 3.903 -0.133 RESID 50 (K): C 179.263 179.263 179.217 0.046 RESID 50 (K): CA 60.637 60.637 59.389 1.248 RESID 50 (K): CB 31.998 31.998 32.069 -0.071 RESID 50 (K): H 8.001 8.001 7.845 0.156 RESID 51 (Y): N 118.606 118.606 119.338 -0.732 RESID 51 (Y): HA 4.299 4.299 4.283 0.016 RESID 51 (Y): C 179.107 179.107 178.382 0.725 RESID 51 (Y): CA 60.238 60.238 61.395 -1.157 RESID 51 (Y): CB 37.337 37.337 38.362 -1.025 RESID 51 (Y): H 8.274 8.274 8.348 -0.074 RESID 52 (S): N 117.699 117.699 116.622 1.077 RESID 52 (S): HA 4.227 4.227 4.196 0.031 RESID 52 (S): C 175.669 175.669 176.799 -1.130 RESID 52 (S): CA 63.312 63.312 62.722 0.590 RESID 52 (S): CB 63.520 63.520 63.157 0.363 RESID 52 (S): H 8.303 8.303 8.187 0.116 RESID 53 (I): N 121.571 121.571 122.605 -1.034 RESID 53 (I): HA 3.281 3.281 3.464 -0.183 RESID 53 (I): C 176.685 176.685 177.144 -0.459 RESID 53 (I): CA 66.039 66.039 65.733 0.306 RESID 53 (I): CB 37.522 37.522 37.470 0.052 RESID 53 (I): H 8.543 8.543 8.415 0.128 RESID 54 (K): N 117.799 117.799 120.081 -2.282 RESID 54 (K): HA 3.877 3.877 3.901 -0.024 RESID 54 (K): C 179.107 179.107 178.843 0.264 RESID 54 (K): CA 59.852 59.852 59.677 0.175 RESID 54 (K): CB 32.014 32.014 32.345 -0.331 RESID 54 (K): H 7.572 7.572 7.757 -0.185 RESID 55 (A): N 121.284 121.284 121.953 -0.669 RESID 55 (A): HA 4.115 4.115 4.479 -0.364 RESID 55 (A): C 180.201 180.201 180.046 0.155 RESID 55 (A): CA 54.997 54.997 54.722 0.275 RESID 55 (A): CB 17.920 17.920 18.566 -0.646 RESID 55 (A): H 7.669 7.669 8.164 -0.495 RESID 56 (L): N 119.236 119.236 119.038 0.198 RESID 56 (L): HA 4.420 4.420 4.069 0.351 RESID 56 (L): C 179.966 179.966 178.784 1.182 RESID 56 (L): CA 56.094 56.094 57.463 -1.369 RESID 56 (L): CB 42.361 42.361 41.969 0.392 RESID 56 (L): H 8.302 8.302 7.923 0.379 RESID 57 (V): N 122.357 122.357 119.234 3.123 RESID 57 (V): HA 4.367 4.367 3.912 0.455 RESID 57 (V): C 180.669 180.669 178.716 1.953 RESID 57 (V): CA 65.106 65.106 66.352 -1.246 RESID 57 (V): CB 32.006 32.006 31.639 0.367 RESID 57 (V): H 8.555 8.555 8.202 0.353 RESID 58 (Q): N 120.472 120.472 119.355 1.117 RESID 58 (Q): HA 4.125 4.125 4.082 0.043 RESID 58 (Q): C 177.154 177.154 177.329 -0.175 RESID 58 (Q): CA 58.820 58.820 58.533 0.287 RESID 58 (Q): CB 28.200 28.200 28.888 -0.688 RESID 58 (Q): H 8.078 8.078 8.089 -0.011 RESID 59 (N): N 114.176 114.176 115.448 -1.272 RESID 59 (N): HA 4.879 4.879 4.856 0.023 RESID 59 (N): C 175.122 175.122 174.078 1.044 RESID 59 (N): CA 51.580 51.580 53.288 -1.708 RESID 59 (N): CB 37.696 37.696 38.442 -0.746 RESID 59 (N): H 7.704 7.704 7.798 -0.094 RESID 60 (D): N 113.376 113.376 114.189 -0.813 RESID 60 (D): HA 4.463 4.463 4.420 0.043 RESID 60 (D): C 175.279 175.279 176.196 -0.917 RESID 60 (D): CA 56.072 56.072 55.907 0.165 RESID 60 (D): CB 39.909 39.909 38.849 1.060 RESID 60 (D): H 7.900 7.900 7.570 0.330 RESID 61 (T): N 117.382 117.382 111.622 5.760 RESID 61 (T): HA 4.097 4.097 4.211 -0.114 RESID 61 (T): C 174.966 174.966 173.993 0.973 RESID 61 (T): CA 67.141 67.141 65.352 1.789 RESID 61 (T): CB 68.143 68.143 69.849 -1.706 RESID 61 (T): H 8.776 8.776 8.325 0.451 RESID 62 (L): N 118.406 118.406 120.487 -2.081 RESID 62 (L): HA 5.163 5.163 5.191 -0.028 RESID 62 (L): C 175.122 175.122 175.670 -0.548 RESID 62 (L): CA 51.841 51.841 53.424 -1.583 RESID 62 (L): CB 45.465 45.465 45.078 0.387 RESID 62 (L): H 7.653 7.653 7.400 0.253 RESID 63 (L): N 119.075 119.075 123.201 -4.126 RESID 63 (L): HA 4.650 4.650 4.697 -0.047 RESID 63 (L): C 175.904 175.904 175.763 0.141 RESID 63 (L): CA 53.024 53.024 53.887 -0.863 RESID 63 (L): CB 44.041 44.041 43.466 0.575 RESID 63 (L): H 9.145 9.145 8.940 0.205 RESID 64 (Q): N 123.978 123.978 125.039 -1.061 RESID 64 (Q): HA 4.576 4.576 4.577 -0.001 RESID 64 (Q): C 175.435 175.435 175.949 -0.514 RESID 64 (Q): CA 55.026 55.026 55.636 -0.611 RESID 64 (Q): CB 29.256 29.256 28.958 0.298 RESID 64 (Q): H 8.995 8.995 8.820 0.175 RESID 65 (V): N 126.750 126.750 124.440 2.310 RESID 65 (V): HA 4.025 4.025 4.084 -0.059 RESID 65 (V): C 175.747 175.747 175.614 0.133 RESID 65 (V): CA 61.920 61.920 62.366 -0.446 RESID 65 (V): CB 32.502 32.502 31.499 1.003 RESID 65 (V): H 8.520 8.520 8.675 -0.155 RESID 66 (K): N 124.150 124.150 117.230 6.920 RESID 66 (K): HA 4.212 4.212 3.903 0.309 RESID 66 (K): C 176.607 176.607 177.297 -0.690 RESID 66 (K): CA 56.776 56.776 56.950 -0.174 RESID 66 (K): CB 33.019 33.019 30.649 2.370 RESID 66 (K): H 8.311 8.311 7.478 0.833 RESID 67 (G): N 109.952 109.952 108.309 1.643 RESID 67 (G): C 173.716 173.716 174.555 -0.839 RESID 67 (G): CA 44.902 44.902 44.912 -0.010 RESID 67 (G): H 8.401 8.401 8.582 -0.181 RESID 68 (T): N 111.619 111.619 116.856 -5.237 RESID 68 (T): HA 4.399 4.399 4.394 0.005 RESID 68 (T): C 175.279 175.279 174.425 0.854 RESID 68 (T): CA 61.243 61.243 62.307 -1.064 RESID 68 (T): CB 69.860 69.860 68.541 1.319 RESID 68 (T): H 8.032 8.032 7.735 0.297 RESID 69 (G): N 111.951 111.951 109.239 2.712 RESID 69 (G): C 174.572 174.572 173.129 1.443 RESID 69 (G): CA 45.580 45.580 46.259 -0.679 RESID 69 (G): H 8.581 8.581 8.142 0.439 RESID 70 (A): HA 4.302 4.302 4.328 -0.026 RESID 70 (A): C 177.774 177.774 176.417 1.357 RESID 70 (A): CA 53.061 53.061 52.166 0.895 RESID 70 (A): CB 18.921 18.921 19.015 -0.094 RESID 71 (N): N 115.782 115.782 117.299 -1.517 RESID 71 (N): HA 4.880 4.880 4.802 0.078 RESID 71 (N): C 174.966 174.966 175.791 -0.825 RESID 71 (N): CA 52.744 52.744 51.273 1.471 RESID 71 (N): CB 39.217 39.217 39.685 -0.468 RESID 71 (N): H 8.151 8.151 7.972 0.179 RESID 72 (G): N 107.783 107.783 108.141 -0.358 RESID 72 (G): C 172.700 172.700 173.400 -0.700 RESID 72 (G): CA 44.902 44.902 45.419 -0.517 RESID 72 (G): H 8.051 8.051 8.560 -0.509 RESID 73 (S): N 114.063 114.063 119.800 -5.737 RESID 73 (S): HA 4.484 4.484 4.742 -0.258 RESID 73 (S): C 172.480 172.480 173.267 -0.787 RESID 73 (S): CA 56.717 56.717 56.847 -0.130 RESID 73 (S): CB 65.043 65.043 65.129 -0.086 RESID 73 (S): H 7.761 7.761 7.925 -0.164 RESID 74 (F): N 119.449 119.449 119.140 0.309 RESID 74 (F): HA 5.482 5.482 5.855 -0.373 RESID 74 (F): C 174.185 174.185 175.079 -0.894 RESID 74 (F): CA 57.461 57.461 56.723 0.738 RESID 74 (F): CB 43.011 43.011 43.940 -0.929 RESID 74 (F): H 8.489 8.489 8.787 -0.298 RESID 75 (K): N 119.294 119.294 119.063 0.231 RESID 75 (K): HA 4.959 4.959 4.818 0.141 RESID 75 (K): C 175.669 175.669 174.134 1.535 RESID 75 (K): CA 53.404 53.404 54.766 -1.362 RESID 75 (K): CB 37.239 37.239 35.906 1.333 RESID 75 (K): H 8.894 8.894 8.471 0.423 RESID 76 (L): N 121.201 121.201 121.186 0.015 RESID 76 (L): HA 4.372 4.372 4.699 -0.327 RESID 76 (L): C 177.075 177.075 177.791 -0.716 RESID 76 (L): CA 55.778 55.778 55.211 0.568 RESID 76 (L): CB 41.641 41.641 42.437 -0.796 RESID 76 (L): H 9.023 9.023 8.641 0.382 RESID 77 (N): N 120.222 120.222 122.691 -2.469 RESID 77 (N): HA 4.673 4.673 4.587 0.086 RESID 77 (N): C 175.669 175.669 175.681 -0.012 RESID 77 (N): CA 51.802 51.802 55.618 -3.816 RESID 77 (N): CB 37.863 37.863 38.858 -0.995 RESID 77 (N): H 8.333 8.333 8.679 -0.346 RESID 78 (R): N 125.225 125.225 118.414 6.811 RESID 78 (R): HA 4.213 4.213 4.309 -0.096 RESID 78 (R): C 176.607 176.607 174.973 1.634 RESID 78 (R): CA 57.376 57.376 57.207 0.169 RESID 78 (R): CB 30.041 30.041 30.544 -0.503 RESID 78 (R): H 8.373 8.373 8.392 -0.019 RESID 79 (K): N 119.831 119.831 120.741 -0.910 RESID 79 (K): HA 4.205 4.205 4.388 -0.183 RESID 79 (K): C 177.075 177.075 175.545 1.530 RESID 79 (K): CA 57.143 57.143 57.027 0.116 RESID 79 (K): CB 32.341 32.341 32.220 0.121 RESID 79 (K): H 8.095 8.095 8.093 0.002 RESID 80 (K): N 119.767 119.767 120.433 -0.666 RESID 80 (K): HA 4.304 4.304 4.283 0.021 RESID 80 (K): C 176.607 176.607 177.398 -0.791 RESID 80 (K): CA 56.085 56.085 56.513 -0.428 RESID 80 (K): CB 33.017 33.017 32.181 0.836 RESID 80 (K): H 7.671 7.671 8.402 -0.731 RESID 81 (L): N 121.868 121.868 120.647 1.221 RESID 81 (L): HA 4.357 4.357 4.025 0.332 RESID 81 (L): C 177.214 177.214 177.791 -0.577 RESID 81 (L): CA 55.371 55.371 57.649 -2.278 RESID 81 (L): CB 42.487 42.487 42.032 0.455 RESID 81 (L): H 7.996 7.996 7.989 0.007 RESID 82 (E): N 120.499 120.499 115.285 5.214 RESID 82 (E): HA 4.342 4.342 4.032 0.310 RESID 82 (E): C 175.875 175.875 176.694 -0.819 RESID 82 (E): CA 56.331 56.331 57.998 -1.667 RESID 82 (E): CB 30.322 30.322 28.137 2.185 RESID 82 (E): H 8.262 8.262 8.906 -0.644 N HA C CA CB H RESID 4 (Q): 2.618 -0.042 -0.470 -0.741 -0.025 -0.402 RESID 5 (P): ----- -0.346 ----- 1.046 -0.148 ----- RESID 6 (G): ----- ----- 1.094 1.485 ----- ----- RESID 7 (K): -2.035 0.159 1.530 -0.501 -0.784 -0.003 RESID 8 (Y): 1.563 -0.284 -0.569 2.726 0.263 -0.183 RESID 9 (S): 1.545 0.091 -0.635 0.226 -0.639 0.335 RESID 10 (Q): -0.798 -0.070 -0.839 0.724 -0.323 0.159 RESID 11 (L): -2.371 0.211 1.512 -0.130 0.022 -0.440 RESID 12 (V): 3.825 -0.155 -1.264 1.352 -0.318 0.702 RESID 13 (V): -1.372 -0.112 -0.471 0.691 0.391 -0.080 RESID 14 (E): -1.743 0.057 0.278 -0.782 -0.071 0.570 RESID 15 (T): -0.215 -0.169 -0.773 0.238 -0.751 0.272 RESID 16 (I): 0.161 -0.160 1.761 1.637 0.750 0.254 RESID 17 (R): 0.913 -0.075 -0.179 0.562 0.320 0.702 RESID 18 (R): 0.699 -0.141 -0.180 1.073 0.122 0.380 RESID 19 (L): 0.903 -0.134 1.422 1.269 -0.151 0.159 RESID 20 (G): -2.013 ----- 0.382 2.024 ----- -0.224 RESID 21 (E): -1.305 -0.054 2.419 1.484 0.204 0.885 RESID 22 (R): ----- -0.101 -0.342 0.643 -0.543 ----- RESID 23 (N): -0.938 0.354 -0.348 -1.824 -1.336 0.643 RESID 24 (G): -1.874 ----- -0.564 0.285 ----- -0.900 RESID 25 (S): -3.443 0.524 -1.277 1.804 1.649 0.197 RESID 26 (S): -2.697 0.376 -1.001 -1.754 1.181 -0.045 RESID 27 (L): -2.485 -0.091 -0.103 1.033 -0.895 0.997 RESID 28 (A): -1.538 0.127 0.880 0.482 0.135 0.307 RESID 29 (K): 0.286 -0.056 -0.035 0.197 0.223 0.339 RESID 30 (I): -0.044 -0.165 -0.243 -0.294 0.596 0.155 RESID 31 (Y): -1.575 -0.056 -1.981 -1.188 -0.348 1.304 RESID 32 (T): -0.564 -0.533 -0.453 0.832 -0.023 -0.144 RESID 33 (E): -0.722 -0.261 0.650 -0.578 0.097 -0.190 RESID 34 (A): 3.337 -0.407 -0.081 1.493 -0.262 1.100 RESID 35 (K): -4.592 0.051 -1.282 -0.112 -1.054 -0.164 RESID 36 (K): -5.386 -0.276 2.414 0.623 1.573 -0.562 RESID 37 (V): 1.431 -0.290 1.675 2.369 -1.144 0.199 RESID 38 (P): ----- -0.100 0.045 0.746 -0.120 ----- RESID 39 (W): -6.786 -0.031 0.796 -1.097 0.098 -1.122 RESID 40 (F): 1.836 -0.545 0.212 1.874 -0.191 0.203 RESID 41 (D): 1.154 -0.048 -0.175 0.519 -1.082 -1.019 RESID 42 (Q): 1.936 -0.244 1.022 0.221 -1.255 0.186 RESID 43 (Q): -0.417 0.001 0.055 0.599 -0.077 0.685 RESID 44 (N): -0.103 0.159 -1.215 -1.027 1.694 0.028 RESID 45 (G): 0.668 ----- -0.563 1.553 ----- 0.091 RESID 46 (R): 0.982 -0.449 -0.018 1.594 0.073 0.422 RESID 47 (T): -0.202 -0.412 -0.942 -0.749 -0.513 -0.087 RESID 48 (Y): -0.183 0.231 2.322 -1.993 -1.701 -0.174 RESID 49 (L): 1.208 -0.046 -0.931 0.380 0.474 0.170 RESID 50 (K): -0.368 -0.133 0.046 1.248 -0.071 0.156 RESID 51 (Y): -0.732 0.016 0.725 -1.157 -1.025 -0.074 RESID 52 (S): 1.077 0.031 -1.130 0.590 0.363 0.116 RESID 53 (I): -1.034 -0.183 -0.459 0.306 0.052 0.128 RESID 54 (K): -2.282 -0.024 0.264 0.175 -0.331 -0.185 RESID 55 (A): -0.669 -0.364 0.155 0.275 -0.646 -0.495 RESID 56 (L): 0.198 0.351 1.182 -1.369 0.392 0.379 RESID 57 (V): 3.123 0.455 1.953 -1.246 0.367 0.353 RESID 58 (Q): 1.117 0.043 -0.175 0.287 -0.688 -0.011 RESID 59 (N): -1.272 0.023 1.044 -1.708 -0.746 -0.094 RESID 60 (D): -0.813 0.043 -0.917 0.165 1.060 0.330 RESID 61 (T): 5.760 -0.114 0.973 1.789 -1.706 0.451 RESID 62 (L): -2.081 -0.028 -0.548 -1.583 0.387 0.253 RESID 63 (L): -4.126 -0.047 0.141 -0.863 0.575 0.205 RESID 64 (Q): -1.061 -0.001 -0.514 -0.611 0.298 0.175 RESID 65 (V): 2.310 -0.059 0.133 -0.446 1.003 -0.155 RESID 66 (K): 6.920 0.309 -0.690 -0.174 2.370 0.833 RESID 67 (G): 1.643 ----- -0.839 -0.010 ----- -0.181 RESID 68 (T): -5.237 0.005 0.854 -1.064 1.319 0.297 RESID 69 (G): 2.712 ----- 1.443 -0.679 ----- 0.439 RESID 70 (A): ----- -0.026 1.357 0.895 -0.094 ----- RESID 71 (N): -1.517 0.078 -0.825 1.471 -0.468 0.179 RESID 72 (G): -0.358 ----- -0.700 -0.517 ----- -0.509 RESID 73 (S): -5.737 -0.258 -0.787 -0.130 -0.086 -0.164 RESID 74 (F): 0.309 -0.373 -0.894 0.738 -0.929 -0.298 RESID 75 (K): 0.231 0.141 1.535 -1.362 1.333 0.423 RESID 76 (L): 0.015 -0.327 -0.716 0.568 -0.796 0.382 RESID 77 (N): -2.469 0.086 -0.012 -3.816 -0.995 -0.346 RESID 78 (R): 6.811 -0.096 1.634 0.169 -0.503 -0.019 RESID 79 (K): -0.910 -0.183 1.530 0.116 0.121 0.002 RESID 80 (K): -0.666 0.021 -0.791 -0.428 0.836 -0.731 RESID 81 (L): 1.221 0.332 -0.577 -2.278 0.455 0.007 RESID 82 (E): 5.214 0.310 -0.819 -1.667 2.185 -0.644 DATA CS_STAT_INFO N RMS: 2.579 ppm Count: 74 Average Difference: 0.176 +/- 2.590 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 87 Average Difference: 0.029 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 1.003 ppm Count: 79 Average Difference: -0.093 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 1.195 ppm Count: 80 Average Difference: -0.096 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 0.836 ppm Count: 73 Average Difference: -0.007 +/- 0.841 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 74 Average Difference: -0.093 +/- 0.456 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.270 4.270 4.576 -0.306 RESID 3 (M): C 175.362 175.362 175.815 -0.453 RESID 3 (M): CA 55.318 55.318 55.388 -0.070 RESID 3 (M): CB 32.724 32.724 32.824 -0.100 RESID 4 (Q): N 122.983 122.983 121.385 1.598 RESID 4 (Q): HA 4.563 4.563 4.573 -0.010 RESID 4 (Q): C 173.835 173.835 174.678 -0.843 RESID 4 (Q): CA 53.521 53.521 54.304 -0.783 RESID 4 (Q): CB 28.765 28.765 28.609 0.156 RESID 4 (Q): H 8.267 8.267 7.888 0.379 RESID 5 (P): HA 3.968 3.968 4.529 -0.561 RESID 5 (P): CA 63.992 63.992 62.735 1.257 RESID 5 (P): CB 31.696 31.696 32.478 -0.782 RESID 6 (G): C 175.512 175.512 175.073 0.439 RESID 6 (G): CA 46.036 46.036 45.495 0.541 RESID 7 (K): N 121.187 121.187 119.837 1.350 RESID 7 (K): HA 4.152 4.152 3.527 0.625 RESID 7 (K): C 179.107 179.107 177.852 1.255 RESID 7 (K): CA 57.955 57.955 58.866 -0.911 RESID 7 (K): CB 31.641 31.641 30.483 1.158 RESID 7 (K): H 7.788 7.788 8.000 -0.212 RESID 8 (Y): N 119.428 119.428 120.484 -1.056 RESID 8 (Y): HA 4.302 4.302 4.578 -0.276 RESID 8 (Y): C 177.544 177.544 178.288 -0.744 RESID 8 (Y): CA 63.600 63.600 60.469 3.131 RESID 8 (Y): CB 38.170 38.170 38.334 -0.164 RESID 8 (Y): H 8.197 8.197 8.127 0.070 RESID 9 (S): N 116.845 116.845 115.307 1.538 RESID 9 (S): HA 4.241 4.241 4.112 0.129 RESID 9 (S): C 175.982 175.982 176.778 -0.796 RESID 9 (S): CA 62.258 62.258 61.367 0.891 RESID 9 (S): CB 62.254 62.254 62.679 -0.425 RESID 9 (S): H 8.279 8.279 7.834 0.445 RESID 10 (Q): N 120.862 120.862 121.300 -0.438 RESID 10 (Q): HA 4.086 4.086 4.236 -0.150 RESID 10 (Q): C 177.779 177.779 178.412 -0.633 RESID 10 (Q): CA 58.742 58.742 58.529 0.213 RESID 10 (Q): CB 27.900 27.900 28.430 -0.530 RESID 10 (Q): H 7.765 7.765 8.336 -0.571 RESID 11 (L): N 119.752 119.752 121.789 -2.037 RESID 11 (L): HA 4.394 4.394 4.266 0.128 RESID 11 (L): C 180.357 180.357 179.063 1.294 RESID 11 (L): CA 57.715 57.715 57.459 0.256 RESID 11 (L): CB 41.938 41.938 41.956 -0.018 RESID 11 (L): H 7.805 7.805 7.835 -0.030 RESID 12 (V): N 122.619 122.619 119.082 3.537 RESID 12 (V): HA 3.331 3.331 3.526 -0.195 RESID 12 (V): C 176.841 176.841 177.928 -1.087 RESID 12 (V): CA 68.417 68.417 67.150 1.267 RESID 12 (V): CB 31.319 31.319 31.598 -0.279 RESID 12 (V): H 8.355 8.355 7.802 0.553 RESID 13 (V): N 118.472 118.472 119.318 -0.846 RESID 13 (V): HA 3.394 3.394 3.564 -0.170 RESID 13 (V): C 177.622 177.622 178.223 -0.601 RESID 13 (V): CA 67.767 67.767 66.714 1.053 RESID 13 (V): CB 31.904 31.904 31.382 0.522 RESID 13 (V): H 7.636 7.636 7.539 0.097 RESID 14 (E): N 117.137 117.137 119.637 -2.500 RESID 14 (E): HA 4.074 4.074 4.019 0.055 RESID 14 (E): C 179.576 179.576 179.126 0.450 RESID 14 (E): CA 58.829 58.829 59.689 -0.860 RESID 14 (E): CB 29.400 29.400 29.506 -0.106 RESID 14 (E): H 8.642 8.642 7.881 0.761 RESID 15 (T): N 116.678 116.678 117.535 -0.857 RESID 15 (T): HA 3.859 3.859 3.977 -0.118 RESID 15 (T): C 175.669 175.669 176.835 -1.166 RESID 15 (T): CA 67.743 67.743 67.079 0.664 RESID 15 (T): CB 67.761 67.761 68.767 -1.006 RESID 15 (T): H 8.354 8.354 7.954 0.400 RESID 16 (I): N 121.241 121.241 120.652 0.589 RESID 16 (I): HA 3.504 3.504 3.814 -0.310 RESID 16 (I): C 179.576 179.576 177.912 1.664 RESID 16 (I): CA 66.854 66.854 65.105 1.749 RESID 16 (I): CB 38.208 38.208 37.669 0.539 RESID 16 (I): H 8.342 8.342 8.025 0.317 RESID 17 (R): N 120.540 120.540 120.302 0.238 RESID 17 (R): HA 3.982 3.982 4.025 -0.043 RESID 17 (R): C 178.482 178.482 178.354 0.128 RESID 17 (R): CA 59.527 59.527 59.241 0.286 RESID 17 (R): CB 30.302 30.302 30.055 0.247 RESID 17 (R): H 8.496 8.496 7.573 0.923 RESID 18 (R): N 118.955 118.955 117.622 1.333 RESID 18 (R): HA 3.990 3.990 4.128 -0.138 RESID 18 (R): C 178.794 178.794 179.074 -0.280 RESID 18 (R): CA 59.015 59.015 57.974 1.041 RESID 18 (R): CB 30.111 30.111 30.007 0.104 RESID 18 (R): H 8.257 8.257 7.977 0.280 RESID 19 (L): N 118.486 118.486 117.562 0.924 RESID 19 (L): HA 4.053 4.053 4.182 -0.129 RESID 19 (L): C 179.419 179.419 178.089 1.330 RESID 19 (L): CA 57.102 57.102 55.822 1.280 RESID 19 (L): CB 42.296 42.296 42.406 -0.110 RESID 19 (L): H 8.179 8.179 7.938 0.241 RESID 20 (G): N 104.303 104.303 106.447 -2.144 RESID 20 (G): C 175.200 175.200 175.052 0.148 RESID 20 (G): CA 47.485 47.485 45.396 2.089 RESID 20 (G): H 7.520 7.520 7.862 -0.342 RESID 21 (E): N 118.725 118.725 119.628 -0.903 RESID 21 (E): HA 4.220 4.220 4.293 -0.073 RESID 21 (E): C 179.280 179.280 177.708 1.572 RESID 21 (E): CA 57.569 57.569 56.654 0.915 RESID 21 (E): CB 29.980 29.980 30.599 -0.619 RESID 21 (E): H 8.674 8.674 7.898 0.776 RESID 22 (R): HA 4.005 4.005 4.279 -0.274 RESID 22 (R): C 177.150 177.150 176.699 0.451 RESID 22 (R): CA 59.467 59.467 57.597 1.870 RESID 22 (R): CB 29.953 29.953 30.508 -0.555 RESID 23 (N): N 114.707 114.707 116.998 -2.291 RESID 23 (N): HA 4.998 4.998 4.762 0.236 RESID 23 (N): C 174.888 174.888 175.566 -0.678 RESID 23 (N): CA 51.900 51.900 53.114 -1.214 RESID 23 (N): CB 38.504 38.504 41.508 -3.004 RESID 23 (N): H 8.662 8.662 8.262 0.400 RESID 24 (G): N 104.147 104.147 107.545 -3.398 RESID 24 (G): C 172.075 172.075 173.009 -0.934 RESID 24 (G): CA 44.700 44.700 44.854 -0.154 RESID 24 (G): H 7.130 7.130 7.956 -0.826 RESID 25 (S): N 113.134 113.134 117.918 -4.784 RESID 25 (S): HA 5.329 5.329 4.872 0.457 RESID 25 (S): C 173.716 173.716 175.016 -1.300 RESID 25 (S): CA 57.259 57.259 56.754 0.505 RESID 25 (S): CB 66.600 66.600 64.818 1.782 RESID 25 (S): H 8.661 8.661 8.390 0.271 RESID 26 (S): N 121.159 121.159 121.093 0.066 RESID 26 (S): HA 4.962 4.962 4.714 0.248 RESID 26 (S): C 174.732 174.732 175.946 -1.214 RESID 26 (S): CA 56.600 56.600 57.879 -1.279 RESID 26 (S): CB 65.369 65.369 64.001 1.368 RESID 26 (S): H 8.841 8.841 8.923 -0.082 RESID 27 (L): N 121.372 121.372 123.011 -1.639 RESID 27 (L): HA 4.105 4.105 4.183 -0.078 RESID 27 (L): C 177.935 177.935 178.286 -0.351 RESID 27 (L): CA 58.827 58.827 58.117 0.710 RESID 27 (L): CB 40.941 40.941 41.843 -0.902 RESID 27 (L): H 9.303 9.303 8.585 0.718 RESID 28 (A): N 119.606 119.606 120.211 -0.605 RESID 28 (A): HA 4.162 4.162 4.068 0.094 RESID 28 (A): C 180.279 180.279 179.348 0.931 RESID 28 (A): CA 55.725 55.725 54.951 0.774 RESID 28 (A): CB 18.247 18.247 18.095 0.152 RESID 28 (A): H 8.509 8.509 8.162 0.347 RESID 29 (K): N 120.138 120.138 119.896 0.242 RESID 29 (K): HA 4.129 4.129 4.136 -0.007 RESID 29 (K): C 178.950 178.950 178.967 -0.017 RESID 29 (K): CA 58.585 58.585 58.467 0.118 RESID 29 (K): CB 32.483 32.483 32.101 0.382 RESID 29 (K): H 7.873 7.873 7.504 0.369 RESID 30 (I): N 119.535 119.535 119.475 0.060 RESID 30 (I): HA 3.505 3.505 3.734 -0.229 RESID 30 (I): C 177.466 177.466 177.417 0.049 RESID 30 (I): CA 65.361 65.361 65.135 0.226 RESID 30 (I): CB 38.622 38.622 38.242 0.380 RESID 30 (I): H 8.505 8.505 8.333 0.172 RESID 31 (Y): N 119.439 119.439 121.598 -2.159 RESID 31 (Y): HA 3.968 3.968 4.053 -0.085 RESID 31 (Y): C 175.513 175.513 177.350 -1.837 RESID 31 (Y): CA 60.900 60.900 62.469 -1.569 RESID 31 (Y): CB 37.939 37.939 38.253 -0.314 RESID 31 (Y): H 9.231 9.231 8.065 1.166 RESID 32 (T): N 113.378 113.378 113.002 0.376 RESID 32 (T): HA 3.314 3.314 3.855 -0.541 RESID 32 (T): C 175.435 175.435 175.787 -0.352 RESID 32 (T): CA 66.900 66.900 66.865 0.035 RESID 32 (T): CB 68.631 68.631 68.397 0.234 RESID 32 (T): H 7.936 7.936 8.086 -0.150 RESID 33 (E): N 117.565 117.565 118.515 -0.950 RESID 33 (E): HA 4.050 4.050 4.281 -0.231 RESID 33 (E): C 178.716 178.716 178.487 0.229 RESID 33 (E): CA 57.200 57.200 57.548 -0.348 RESID 33 (E): CB 29.963 29.963 29.307 0.656 RESID 33 (E): H 7.359 7.359 7.548 -0.189 RESID 34 (A): N 124.323 124.323 123.133 1.190 RESID 34 (A): HA 3.629 3.629 4.015 -0.386 RESID 34 (A): C 177.232 177.232 178.249 -1.017 RESID 34 (A): CA 54.654 54.654 54.463 0.191 RESID 34 (A): CB 18.291 18.291 18.759 -0.468 RESID 34 (A): H 8.940 8.940 7.797 1.143 RESID 35 (K): N 110.920 110.920 114.423 -3.503 RESID 35 (K): HA 2.779 2.779 2.567 0.212 RESID 35 (K): C 176.060 176.060 176.999 -0.939 RESID 35 (K): CA 56.704 56.704 57.185 -0.481 RESID 35 (K): CB 30.798 30.798 31.091 -0.293 RESID 35 (K): H 7.277 7.277 7.302 -0.025 RESID 36 (K): N 116.850 116.850 117.916 -1.066 RESID 36 (K): HA 3.920 3.920 4.010 -0.090 RESID 36 (K): C 177.544 177.544 177.175 0.369 RESID 36 (K): CA 56.783 56.783 57.286 -0.503 RESID 36 (K): CB 33.044 33.044 32.488 0.556 RESID 36 (K): H 6.808 6.808 7.228 -0.420 RESID 37 (V): N 120.331 120.331 117.360 2.971 RESID 37 (V): HA 4.144 4.144 4.141 0.003 RESID 37 (V): C 177.134 177.134 175.682 1.452 RESID 37 (V): CA 60.228 60.228 59.508 0.720 RESID 37 (V): CB 31.061 31.061 31.000 0.062 RESID 37 (V): H 7.413 7.413 7.233 0.180 RESID 38 (P): HA 4.306 4.306 4.386 -0.080 RESID 38 (P): C 176.763 176.763 176.801 -0.038 RESID 38 (P): CA 65.420 65.420 64.590 0.830 RESID 38 (P): CB 31.961 31.961 31.996 -0.035 RESID 39 (W): N 110.211 110.211 116.091 -5.880 RESID 39 (W): HA 4.724 4.724 4.701 0.023 RESID 39 (W): C 176.216 176.216 175.786 0.430 RESID 39 (W): CA 53.500 53.500 54.682 -1.182 RESID 39 (W): CB 28.927 28.927 28.726 0.202 RESID 39 (W): H 6.356 6.356 7.599 -1.243 RESID 40 (F): N 124.624 124.624 123.097 1.527 RESID 40 (F): HA 3.696 3.696 4.315 -0.619 RESID 40 (F): C 174.966 174.966 174.858 0.108 RESID 40 (F): CA 60.208 60.208 58.742 1.466 RESID 40 (F): CB 39.778 39.778 39.478 0.299 RESID 40 (F): H 7.282 7.282 6.977 0.305 RESID 41 (D): N 127.204 127.204 128.172 -0.968 RESID 41 (D): HA 4.642 4.642 4.757 -0.115 RESID 41 (D): C 175.904 175.904 176.164 -0.260 RESID 41 (D): CA 53.329 53.329 53.626 -0.297 RESID 41 (D): CB 41.280 41.280 42.443 -1.163 RESID 41 (D): H 7.038 7.038 8.098 -1.060 RESID 42 (Q): N 125.531 125.531 124.268 1.263 RESID 42 (Q): HA 4.177 4.177 4.527 -0.350 RESID 42 (Q): C 178.169 178.169 177.257 0.912 RESID 42 (Q): CA 57.959 57.959 57.312 0.647 RESID 42 (Q): CB 27.522 27.522 28.465 -0.943 RESID 42 (Q): H 9.072 9.072 8.927 0.145 RESID 43 (Q): N 118.221 118.221 119.798 -1.577 RESID 43 (Q): HA 4.327 4.327 4.309 0.018 RESID 43 (Q): C 177.154 177.154 178.070 -0.916 RESID 43 (Q): CA 58.141 58.141 57.668 0.473 RESID 43 (Q): CB 29.254 29.254 29.811 -0.557 RESID 43 (Q): H 8.356 8.356 7.850 0.506 RESID 44 (N): N 115.402 115.402 117.882 -2.480 RESID 44 (N): HA 4.731 4.731 4.382 0.349 RESID 44 (N): C 175.200 175.200 176.708 -1.508 RESID 44 (N): CA 52.600 52.600 54.473 -1.873 RESID 44 (N): CB 41.059 41.059 38.411 2.648 RESID 44 (N): H 8.163 8.163 8.433 -0.270 RESID 45 (G): N 109.680 109.680 108.800 0.880 RESID 45 (G): C 175.200 175.200 175.538 -0.338 RESID 45 (G): CA 48.200 48.200 46.218 1.982 RESID 45 (G): H 8.094 8.094 8.092 0.002 RESID 46 (R): N 121.367 121.367 120.789 0.578 RESID 46 (R): HA 3.889 3.889 4.378 -0.489 RESID 46 (R): C 178.091 178.091 178.192 -0.101 RESID 46 (R): CA 60.870 60.870 59.159 1.711 RESID 46 (R): CB 29.283 29.283 29.453 -0.170 RESID 46 (R): H 8.893 8.893 7.737 1.156 RESID 47 (T): N 116.630 116.630 116.778 -0.148 RESID 47 (T): HA 3.668 3.668 4.119 -0.451 RESID 47 (T): C 176.060 176.060 177.009 -0.949 RESID 47 (T): CA 66.345 66.345 67.039 -0.694 RESID 47 (T): CB 67.794 67.794 68.324 -0.530 RESID 47 (T): H 7.397 7.397 7.458 -0.061 RESID 48 (Y): N 120.826 120.826 120.799 0.027 RESID 48 (Y): HA 4.413 4.413 4.212 0.201 RESID 48 (Y): C 180.279 180.279 178.205 2.074 RESID 48 (Y): CA 57.920 57.920 59.521 -1.601 RESID 48 (Y): CB 35.100 35.100 36.745 -1.645 RESID 48 (Y): H 7.529 7.529 7.617 -0.088 RESID 49 (L): N 120.670 120.670 120.404 0.266 RESID 49 (L): HA 4.063 4.063 4.155 -0.092 RESID 49 (L): C 178.091 178.091 179.256 -1.165 RESID 49 (L): CA 58.259 58.259 57.575 0.684 RESID 49 (L): CB 42.259 42.259 41.988 0.271 RESID 49 (L): H 8.847 8.847 8.396 0.451 RESID 50 (K): N 119.596 119.596 119.475 0.121 RESID 50 (K): HA 3.770 3.770 3.869 -0.099 RESID 50 (K): C 179.263 179.263 179.376 -0.113 RESID 50 (K): CA 60.637 60.637 59.431 1.206 RESID 50 (K): CB 31.998 31.998 32.124 -0.126 RESID 50 (K): H 8.001 8.001 7.871 0.130 RESID 51 (Y): N 118.606 118.606 119.176 -0.570 RESID 51 (Y): HA 4.299 4.299 4.300 -0.001 RESID 51 (Y): C 179.107 179.107 178.099 1.008 RESID 51 (Y): CA 60.238 60.238 61.485 -1.247 RESID 51 (Y): CB 37.337 37.337 38.807 -1.470 RESID 51 (Y): H 8.274 8.274 8.316 -0.042 RESID 52 (S): N 117.699 117.699 116.535 1.164 RESID 52 (S): HA 4.227 4.227 4.152 0.075 RESID 52 (S): C 175.669 175.669 177.016 -1.347 RESID 52 (S): CA 63.312 63.312 62.297 1.015 RESID 52 (S): CB 63.520 63.520 63.146 0.374 RESID 52 (S): H 8.303 8.303 8.092 0.211 RESID 53 (I): N 121.571 121.571 123.320 -1.749 RESID 53 (I): HA 3.281 3.281 3.538 -0.257 RESID 53 (I): C 176.685 176.685 177.483 -0.798 RESID 53 (I): CA 66.039 66.039 65.427 0.612 RESID 53 (I): CB 37.522 37.522 37.352 0.170 RESID 53 (I): H 8.543 8.543 8.554 -0.011 RESID 54 (K): N 117.799 117.799 119.868 -2.069 RESID 54 (K): HA 3.877 3.877 3.843 0.034 RESID 54 (K): C 179.107 179.107 178.620 0.487 RESID 54 (K): CA 59.852 59.852 59.157 0.695 RESID 54 (K): CB 32.014 32.014 32.098 -0.084 RESID 54 (K): H 7.572 7.572 7.519 0.053 RESID 55 (A): N 121.284 121.284 121.684 -0.400 RESID 55 (A): HA 4.115 4.115 4.181 -0.066 RESID 55 (A): C 180.201 180.201 180.088 0.113 RESID 55 (A): CA 54.997 54.997 54.886 0.111 RESID 55 (A): CB 17.920 17.920 18.299 -0.379 RESID 55 (A): H 7.669 7.669 7.969 -0.300 RESID 56 (L): N 119.236 119.236 118.706 0.530 RESID 56 (L): HA 4.420 4.420 4.054 0.366 RESID 56 (L): C 179.966 179.966 178.852 1.114 RESID 56 (L): CA 56.094 56.094 57.334 -1.240 RESID 56 (L): CB 42.361 42.361 41.736 0.625 RESID 56 (L): H 8.302 8.302 7.993 0.309 RESID 57 (V): N 122.357 122.357 119.390 2.967 RESID 57 (V): HA 4.367 4.367 3.906 0.461 RESID 57 (V): C 180.669 180.669 178.754 1.915 RESID 57 (V): CA 65.106 65.106 65.742 -0.636 RESID 57 (V): CB 32.006 32.006 31.654 0.352 RESID 57 (V): H 8.555 8.555 7.975 0.580 RESID 58 (Q): N 120.472 120.472 118.205 2.267 RESID 58 (Q): HA 4.125 4.125 4.145 -0.020 RESID 58 (Q): C 177.154 177.154 177.588 -0.434 RESID 58 (Q): CA 58.820 58.820 58.205 0.616 RESID 58 (Q): CB 28.200 28.200 28.554 -0.354 RESID 58 (Q): H 8.078 8.078 7.614 0.464 RESID 59 (N): N 114.176 114.176 115.618 -1.442 RESID 59 (N): HA 4.879 4.879 4.831 0.048 RESID 59 (N): C 175.122 175.122 174.253 0.869 RESID 59 (N): CA 51.580 51.580 53.620 -2.040 RESID 59 (N): CB 37.696 37.696 39.016 -1.320 RESID 59 (N): H 7.704 7.704 7.663 0.041 RESID 60 (D): N 113.376 113.376 115.726 -2.350 RESID 60 (D): HA 4.463 4.463 4.439 0.024 RESID 60 (D): C 175.279 175.279 176.698 -1.419 RESID 60 (D): CA 56.072 56.072 55.963 0.109 RESID 60 (D): CB 39.909 39.909 39.053 0.856 RESID 60 (D): H 7.900 7.900 7.798 0.102 RESID 61 (T): N 117.382 117.382 112.668 4.714 RESID 61 (T): HA 4.097 4.097 4.141 -0.044 RESID 61 (T): C 174.966 174.966 173.955 1.011 RESID 61 (T): CA 67.141 67.141 66.010 1.131 RESID 61 (T): CB 68.143 68.143 69.606 -1.463 RESID 61 (T): H 8.776 8.776 8.321 0.455 RESID 62 (L): N 118.406 118.406 119.737 -1.331 RESID 62 (L): HA 5.163 5.163 5.294 -0.131 RESID 62 (L): C 175.122 175.122 175.826 -0.704 RESID 62 (L): CA 51.841 51.841 53.391 -1.550 RESID 62 (L): CB 45.465 45.465 45.031 0.434 RESID 62 (L): H 7.653 7.653 7.463 0.190 RESID 63 (L): N 119.075 119.075 121.904 -2.829 RESID 63 (L): HA 4.650 4.650 4.739 -0.089 RESID 63 (L): C 175.904 175.904 175.892 0.012 RESID 63 (L): CA 53.024 53.024 53.725 -0.701 RESID 63 (L): CB 44.041 44.041 43.443 0.598 RESID 63 (L): H 9.145 9.145 8.625 0.520 RESID 64 (Q): N 123.978 123.978 123.528 0.450 RESID 64 (Q): HA 4.576 4.576 4.536 0.040 RESID 64 (Q): C 175.435 175.435 175.113 0.322 RESID 64 (Q): CA 55.026 55.026 55.608 -0.582 RESID 64 (Q): CB 29.256 29.256 29.161 0.095 RESID 64 (Q): H 8.995 8.995 8.643 0.352 RESID 65 (V): N 126.750 126.750 123.989 2.761 RESID 65 (V): HA 4.025 4.025 4.461 -0.436 RESID 65 (V): C 175.747 175.747 174.860 0.887 RESID 65 (V): CA 61.920 61.920 60.950 0.970 RESID 65 (V): CB 32.502 32.502 33.393 -0.891 RESID 65 (V): H 8.520 8.520 8.649 -0.129 RESID 66 (K): N 124.150 124.150 123.542 0.608 RESID 66 (K): HA 4.212 4.212 4.368 -0.156 RESID 66 (K): C 176.607 176.607 177.017 -0.410 RESID 66 (K): CA 56.776 56.776 56.392 0.383 RESID 66 (K): CB 33.019 33.019 33.589 -0.570 RESID 66 (K): H 8.311 8.311 8.478 -0.167 RESID 67 (G): N 109.952 109.952 110.515 -0.563 RESID 67 (G): C 173.716 173.716 174.443 -0.727 RESID 67 (G): CA 44.902 44.902 45.122 -0.220 RESID 67 (G): H 8.401 8.401 8.328 0.073 RESID 68 (T): N 111.619 111.619 114.775 -3.156 RESID 68 (T): HA 4.399 4.399 4.367 0.032 RESID 68 (T): C 175.279 175.279 174.922 0.357 RESID 68 (T): CA 61.243 61.243 62.700 -1.457 RESID 68 (T): CB 69.860 69.860 69.349 0.511 RESID 68 (T): H 8.032 8.032 7.558 0.474 RESID 69 (G): N 111.951 111.951 111.284 0.667 RESID 69 (G): C 174.572 174.572 174.636 -0.064 RESID 69 (G): CA 45.580 45.580 44.370 1.210 RESID 69 (G): H 8.581 8.581 7.827 0.754 RESID 70 (A): HA 4.302 4.302 3.880 0.422 RESID 70 (A): C 177.774 177.774 176.482 1.292 RESID 70 (A): CA 53.061 53.061 53.066 -0.005 RESID 70 (A): CB 18.921 18.921 18.329 0.592 RESID 71 (N): N 115.782 115.782 118.310 -2.528 RESID 71 (N): HA 4.880 4.880 4.363 0.517 RESID 71 (N): C 174.966 174.966 175.710 -0.744 RESID 71 (N): CA 52.744 52.744 53.564 -0.820 RESID 71 (N): CB 39.217 39.217 37.642 1.575 RESID 71 (N): H 8.151 8.151 8.030 0.121 RESID 72 (G): N 107.783 107.783 109.426 -1.643 RESID 72 (G): C 172.700 172.700 174.063 -1.363 RESID 72 (G): CA 44.902 44.902 44.987 -0.085 RESID 72 (G): H 8.051 8.051 8.398 -0.347 RESID 73 (S): N 114.063 114.063 114.329 -0.266 RESID 73 (S): HA 4.484 4.484 4.573 -0.089 RESID 73 (S): C 172.480 172.480 172.708 -0.228 RESID 73 (S): CA 56.717 56.717 57.391 -0.674 RESID 73 (S): CB 65.043 65.043 64.570 0.473 RESID 73 (S): H 7.761 7.761 7.783 -0.022 RESID 74 (F): N 119.449 119.449 119.995 -0.546 RESID 74 (F): HA 5.482 5.482 5.726 -0.244 RESID 74 (F): C 174.185 174.185 175.279 -1.094 RESID 74 (F): CA 57.461 57.461 56.622 0.839 RESID 74 (F): CB 43.011 43.011 43.671 -0.660 RESID 74 (F): H 8.489 8.489 8.603 -0.114 RESID 75 (K): N 119.294 119.294 120.495 -1.201 RESID 75 (K): HA 4.959 4.959 4.844 0.115 RESID 75 (K): C 175.669 175.669 174.424 1.245 RESID 75 (K): CA 53.404 53.404 54.232 -0.828 RESID 75 (K): CB 37.239 37.239 36.081 1.158 RESID 75 (K): H 8.894 8.894 8.221 0.673 RESID 76 (L): N 121.201 121.201 121.535 -0.334 RESID 76 (L): HA 4.372 4.372 4.409 -0.037 RESID 76 (L): C 177.075 177.075 177.192 -0.117 RESID 76 (L): CA 55.778 55.778 55.044 0.734 RESID 76 (L): CB 41.641 41.641 42.186 -0.545 RESID 76 (L): H 9.023 9.023 8.581 0.442 RESID 77 (N): N 120.222 120.222 122.814 -2.592 RESID 77 (N): HA 4.673 4.673 4.638 0.035 RESID 77 (N): C 175.669 175.669 174.644 1.025 RESID 77 (N): CA 51.802 51.802 53.486 -1.684 RESID 77 (N): CB 37.863 37.863 39.452 -1.589 RESID 77 (N): H 8.333 8.333 8.265 0.068 RESID 78 (R): N 125.225 125.225 126.014 -0.789 RESID 78 (R): HA 4.213 4.213 4.383 -0.170 RESID 78 (R): C 176.607 176.607 176.167 0.440 RESID 78 (R): CA 57.376 57.376 56.256 1.120 RESID 78 (R): CB 30.041 30.041 30.820 -0.779 RESID 78 (R): H 8.373 8.373 8.518 -0.145 RESID 79 (K): N 119.831 119.831 124.983 -5.152 RESID 79 (K): HA 4.205 4.205 4.049 0.156 RESID 79 (K): C 177.075 177.075 176.524 0.551 RESID 79 (K): CA 57.143 57.143 56.814 0.329 RESID 79 (K): CB 32.341 32.341 31.822 0.519 RESID 79 (K): H 8.095 8.095 8.997 -0.902 RESID 80 (K): N 119.767 119.767 118.192 1.575 RESID 80 (K): HA 4.304 4.304 4.051 0.253 RESID 80 (K): C 176.607 176.607 177.633 -1.026 RESID 80 (K): CA 56.085 56.085 58.268 -2.183 RESID 80 (K): CB 33.017 33.017 32.075 0.942 RESID 80 (K): H 7.671 7.671 8.496 -0.825 RESID 81 (L): N 121.868 121.868 118.369 3.499 RESID 81 (L): HA 4.357 4.357 4.156 0.201 RESID 81 (L): C 177.214 177.214 178.400 -1.186 RESID 81 (L): CA 55.371 55.371 57.240 -1.869 RESID 81 (L): CB 42.487 42.487 42.117 0.369 RESID 81 (L): H 7.996 7.996 7.909 0.087 RESID 82 (E): N 120.499 120.499 115.547 4.952 RESID 82 (E): HA 4.342 4.342 4.448 -0.106 RESID 82 (E): C 175.875 175.875 176.707 -0.832 RESID 82 (E): CA 56.331 56.331 55.708 0.623 RESID 82 (E): CB 30.322 30.322 30.856 -0.534 RESID 82 (E): H 8.262 8.262 7.758 0.504 N HA C CA CB H RESID 4 (Q): 1.598 -0.010 -0.843 -0.783 0.156 0.379 RESID 5 (P): ----- -0.561 ----- 1.257 -0.782 ----- RESID 6 (G): ----- ----- 0.439 0.541 ----- ----- RESID 7 (K): 1.350 0.625 1.255 -0.911 1.158 -0.212 RESID 8 (Y): -1.056 -0.276 -0.744 3.131 -0.164 0.070 RESID 9 (S): 1.538 0.129 -0.796 0.891 -0.425 0.445 RESID 10 (Q): -0.438 -0.150 -0.633 0.213 -0.530 -0.571 RESID 11 (L): -2.037 0.128 1.294 0.256 -0.018 -0.030 RESID 12 (V): 3.537 -0.195 -1.087 1.267 -0.279 0.553 RESID 13 (V): -0.846 -0.170 -0.601 1.053 0.522 0.097 RESID 14 (E): -2.500 0.055 0.450 -0.860 -0.106 0.761 RESID 15 (T): -0.857 -0.118 -1.166 0.664 -1.006 0.400 RESID 16 (I): 0.589 -0.310 1.664 1.749 0.539 0.317 RESID 17 (R): 0.238 -0.043 0.128 0.286 0.247 0.923 RESID 18 (R): 1.333 -0.138 -0.280 1.041 0.104 0.280 RESID 19 (L): 0.924 -0.129 1.330 1.280 -0.110 0.241 RESID 20 (G): -2.144 ----- 0.148 2.089 ----- -0.342 RESID 21 (E): -0.903 -0.073 1.572 0.915 -0.619 0.776 RESID 22 (R): ----- -0.274 0.451 1.870 -0.555 ----- RESID 23 (N): -2.291 0.236 -0.678 -1.214 -3.004 0.400 RESID 24 (G): -3.398 ----- -0.934 -0.154 ----- -0.826 RESID 25 (S): -4.784 0.457 -1.300 0.505 1.782 0.271 RESID 26 (S): 0.066 0.248 -1.214 -1.279 1.368 -0.082 RESID 27 (L): -1.639 -0.078 -0.351 0.710 -0.902 0.718 RESID 28 (A): -0.605 0.094 0.931 0.774 0.152 0.347 RESID 29 (K): 0.242 -0.007 -0.017 0.118 0.382 0.369 RESID 30 (I): 0.060 -0.229 0.049 0.226 0.380 0.172 RESID 31 (Y): -2.159 -0.085 -1.837 -1.569 -0.314 1.166 RESID 32 (T): 0.376 -0.541 -0.352 0.035 0.234 -0.150 RESID 33 (E): -0.950 -0.231 0.229 -0.348 0.656 -0.189 RESID 34 (A): 1.190 -0.386 -1.017 0.191 -0.468 1.143 RESID 35 (K): -3.503 0.212 -0.939 -0.481 -0.293 -0.025 RESID 36 (K): -1.066 -0.090 0.369 -0.503 0.556 -0.420 RESID 37 (V): 2.971 0.003 1.452 0.720 0.062 0.180 RESID 38 (P): ----- -0.080 -0.038 0.830 -0.035 ----- RESID 39 (W): -5.880 0.023 0.430 -1.182 0.202 -1.243 RESID 40 (F): 1.527 -0.619 0.108 1.466 0.299 0.305 RESID 41 (D): -0.968 -0.115 -0.260 -0.297 -1.163 -1.060 RESID 42 (Q): 1.263 -0.350 0.912 0.647 -0.943 0.145 RESID 43 (Q): -1.577 0.018 -0.916 0.473 -0.557 0.506 RESID 44 (N): -2.480 0.349 -1.508 -1.873 2.648 -0.270 RESID 45 (G): 0.880 ----- -0.338 1.982 ----- 0.002 RESID 46 (R): 0.578 -0.489 -0.101 1.711 -0.170 1.156 RESID 47 (T): -0.148 -0.451 -0.949 -0.694 -0.530 -0.061 RESID 48 (Y): 0.027 0.201 2.074 -1.601 -1.645 -0.088 RESID 49 (L): 0.266 -0.092 -1.165 0.684 0.271 0.451 RESID 50 (K): 0.121 -0.099 -0.113 1.206 -0.126 0.130 RESID 51 (Y): -0.570 -0.001 1.008 -1.247 -1.470 -0.042 RESID 52 (S): 1.164 0.075 -1.347 1.015 0.374 0.211 RESID 53 (I): -1.749 -0.257 -0.798 0.612 0.170 -0.011 RESID 54 (K): -2.069 0.034 0.487 0.695 -0.084 0.053 RESID 55 (A): -0.400 -0.066 0.113 0.111 -0.379 -0.300 RESID 56 (L): 0.530 0.366 1.114 -1.240 0.625 0.309 RESID 57 (V): 2.967 0.461 1.915 -0.636 0.352 0.580 RESID 58 (Q): 2.267 -0.020 -0.434 0.616 -0.354 0.464 RESID 59 (N): -1.442 0.048 0.869 -2.040 -1.320 0.041 RESID 60 (D): -2.350 0.024 -1.419 0.109 0.856 0.102 RESID 61 (T): 4.714 -0.044 1.011 1.131 -1.463 0.455 RESID 62 (L): -1.331 -0.131 -0.704 -1.550 0.434 0.190 RESID 63 (L): -2.829 -0.089 0.012 -0.701 0.598 0.520 RESID 64 (Q): 0.450 0.040 0.322 -0.582 0.095 0.352 RESID 65 (V): 2.761 -0.436 0.887 0.970 -0.891 -0.129 RESID 66 (K): 0.608 -0.156 -0.410 0.383 -0.570 -0.167 RESID 67 (G): -0.563 ----- -0.727 -0.220 ----- 0.073 RESID 68 (T): -3.156 0.032 0.357 -1.457 0.511 0.474 RESID 69 (G): 0.667 ----- -0.064 1.210 ----- 0.754 RESID 70 (A): ----- 0.422 1.292 -0.005 0.592 ----- RESID 71 (N): -2.528 0.517 -0.744 -0.820 1.575 0.121 RESID 72 (G): -1.643 ----- -1.363 -0.085 ----- -0.347 RESID 73 (S): -0.266 -0.089 -0.228 -0.674 0.473 -0.022 RESID 74 (F): -0.546 -0.244 -1.094 0.839 -0.660 -0.114 RESID 75 (K): -1.201 0.115 1.245 -0.828 1.158 0.673 RESID 76 (L): -0.334 -0.037 -0.117 0.734 -0.545 0.442 RESID 77 (N): -2.592 0.035 1.025 -1.684 -1.589 0.068 RESID 78 (R): -0.789 -0.170 0.440 1.120 -0.779 -0.145 RESID 79 (K): -5.152 0.156 0.551 0.329 0.519 -0.902 RESID 80 (K): 1.575 0.253 -1.026 -2.183 0.942 -0.825 RESID 81 (L): 3.499 0.201 -1.186 -1.869 0.369 0.087 RESID 82 (E): 4.952 -0.106 -0.832 0.623 -0.534 0.504 DATA CS_STAT_INFO N RMS: 2.107 ppm Count: 74 Average Difference: 0.364 +/- 2.089 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 87 Average Difference: -0.007 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.920 ppm Count: 79 Average Difference: 0.066 +/- 0.924 ppm DATA CS_STAT_INFO CA RMS: 1.096 ppm Count: 80 Average Difference: -0.120 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 0.857 ppm Count: 73 Average Difference: 0.056 +/- 0.861 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 74 Average Difference: -0.143 +/- 0.472 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.270 4.270 4.244 0.026 RESID 3 (M): C 175.362 175.362 175.522 -0.160 RESID 3 (M): CA 55.318 55.318 55.932 -0.614 RESID 3 (M): CB 32.724 32.724 31.231 1.493 RESID 4 (Q): N 122.983 122.983 119.276 3.707 RESID 4 (Q): HA 4.563 4.563 4.579 -0.016 RESID 4 (Q): C 173.835 173.835 175.208 -1.373 RESID 4 (Q): CA 53.521 53.521 54.196 -0.675 RESID 4 (Q): CB 28.765 28.765 29.238 -0.473 RESID 4 (Q): H 8.267 8.267 8.133 0.134 RESID 5 (P): HA 3.968 3.968 4.536 -0.568 RESID 5 (P): CA 63.992 63.992 62.806 1.186 RESID 5 (P): CB 31.696 31.696 32.457 -0.761 RESID 6 (G): C 175.512 175.512 174.405 1.107 RESID 6 (G): CA 46.036 46.036 44.529 1.507 RESID 7 (K): N 121.187 121.187 123.488 -2.301 RESID 7 (K): HA 4.152 4.152 3.954 0.198 RESID 7 (K): C 179.107 179.107 177.655 1.452 RESID 7 (K): CA 57.955 57.955 58.095 -0.140 RESID 7 (K): CB 31.641 31.641 32.178 -0.537 RESID 7 (K): H 7.788 7.788 8.505 -0.717 RESID 8 (Y): N 119.428 119.428 118.329 1.099 RESID 8 (Y): HA 4.302 4.302 4.668 -0.366 RESID 8 (Y): C 177.544 177.544 177.951 -0.407 RESID 8 (Y): CA 63.600 63.600 61.036 2.564 RESID 8 (Y): CB 38.170 38.170 38.234 -0.064 RESID 8 (Y): H 8.197 8.197 8.474 -0.277 RESID 9 (S): N 116.845 116.845 115.537 1.308 RESID 9 (S): HA 4.241 4.241 4.288 -0.047 RESID 9 (S): C 175.982 175.982 177.001 -1.019 RESID 9 (S): CA 62.258 62.258 61.404 0.854 RESID 9 (S): CB 62.254 62.254 63.281 -1.027 RESID 9 (S): H 8.279 8.279 7.869 0.410 RESID 10 (Q): N 120.862 120.862 121.880 -1.018 RESID 10 (Q): HA 4.086 4.086 4.135 -0.049 RESID 10 (Q): C 177.779 177.779 178.627 -0.848 RESID 10 (Q): CA 58.742 58.742 58.313 0.429 RESID 10 (Q): CB 27.900 27.900 28.625 -0.725 RESID 10 (Q): H 7.765 7.765 7.519 0.246 RESID 11 (L): N 119.752 119.752 122.227 -2.475 RESID 11 (L): HA 4.394 4.394 4.440 -0.046 RESID 11 (L): C 180.357 180.357 178.829 1.528 RESID 11 (L): CA 57.715 57.715 57.659 0.056 RESID 11 (L): CB 41.938 41.938 42.039 -0.101 RESID 11 (L): H 7.805 7.805 7.953 -0.148 RESID 12 (V): N 122.619 122.619 118.942 3.677 RESID 12 (V): HA 3.331 3.331 3.515 -0.184 RESID 12 (V): C 176.841 176.841 177.992 -1.151 RESID 12 (V): CA 68.417 68.417 67.090 1.327 RESID 12 (V): CB 31.319 31.319 31.601 -0.282 RESID 12 (V): H 8.355 8.355 7.698 0.657 RESID 13 (V): N 118.472 118.472 119.562 -1.090 RESID 13 (V): HA 3.394 3.394 3.578 -0.184 RESID 13 (V): C 177.622 177.622 178.180 -0.558 RESID 13 (V): CA 67.767 67.767 66.748 1.019 RESID 13 (V): CB 31.904 31.904 31.444 0.460 RESID 13 (V): H 7.636 7.636 7.568 0.068 RESID 14 (E): N 117.137 117.137 119.826 -2.689 RESID 14 (E): HA 4.074 4.074 4.026 0.048 RESID 14 (E): C 179.576 179.576 179.101 0.475 RESID 14 (E): CA 58.829 58.829 59.748 -0.919 RESID 14 (E): CB 29.400 29.400 29.465 -0.065 RESID 14 (E): H 8.642 8.642 8.308 0.334 RESID 15 (T): N 116.678 116.678 117.072 -0.394 RESID 15 (T): HA 3.859 3.859 4.035 -0.176 RESID 15 (T): C 175.669 175.669 176.506 -0.837 RESID 15 (T): CA 67.743 67.743 67.543 0.199 RESID 15 (T): CB 67.761 67.761 68.600 -0.839 RESID 15 (T): H 8.354 8.354 7.920 0.434 RESID 16 (I): N 121.241 121.241 120.832 0.409 RESID 16 (I): HA 3.504 3.504 3.806 -0.302 RESID 16 (I): C 179.576 179.576 177.978 1.598 RESID 16 (I): CA 66.854 66.854 64.910 1.944 RESID 16 (I): CB 38.208 38.208 37.579 0.629 RESID 16 (I): H 8.342 8.342 7.935 0.407 RESID 17 (R): N 120.540 120.540 121.007 -0.467 RESID 17 (R): HA 3.982 3.982 4.003 -0.021 RESID 17 (R): C 178.482 178.482 178.271 0.211 RESID 17 (R): CA 59.527 59.527 59.552 -0.025 RESID 17 (R): CB 30.302 30.302 30.118 0.184 RESID 17 (R): H 8.496 8.496 7.716 0.780 RESID 18 (R): N 118.955 118.955 117.688 1.267 RESID 18 (R): HA 3.990 3.990 4.092 -0.102 RESID 18 (R): C 178.794 178.794 178.538 0.256 RESID 18 (R): CA 59.015 59.015 58.557 0.458 RESID 18 (R): CB 30.111 30.111 30.163 -0.052 RESID 18 (R): H 8.257 8.257 8.044 0.213 RESID 19 (L): N 118.486 118.486 117.053 1.433 RESID 19 (L): HA 4.053 4.053 4.298 -0.245 RESID 19 (L): C 179.419 179.419 178.063 1.356 RESID 19 (L): CA 57.102 57.102 55.395 1.707 RESID 19 (L): CB 42.296 42.296 42.625 -0.329 RESID 19 (L): H 8.179 8.179 7.717 0.462 RESID 20 (G): N 104.303 104.303 106.742 -2.439 RESID 20 (G): C 175.200 175.200 174.912 0.288 RESID 20 (G): CA 47.485 47.485 45.551 1.934 RESID 20 (G): H 7.520 7.520 7.866 -0.346 RESID 21 (E): N 118.725 118.725 119.083 -0.358 RESID 21 (E): HA 4.220 4.220 4.269 -0.049 RESID 21 (E): C 179.280 179.280 177.504 1.776 RESID 21 (E): CA 57.569 57.569 56.200 1.369 RESID 21 (E): CB 29.980 29.980 30.645 -0.665 RESID 21 (E): H 8.674 8.674 7.820 0.854 RESID 22 (R): HA 4.005 4.005 4.073 -0.068 RESID 22 (R): C 177.150 177.150 177.394 -0.244 RESID 22 (R): CA 59.467 59.467 59.106 0.361 RESID 22 (R): CB 29.953 29.953 30.489 -0.536 RESID 23 (N): N 114.707 114.707 114.257 0.450 RESID 23 (N): HA 4.998 4.998 4.781 0.217 RESID 23 (N): C 174.888 174.888 175.086 -0.198 RESID 23 (N): CA 51.900 51.900 53.423 -1.524 RESID 23 (N): CB 38.504 38.504 40.700 -2.196 RESID 23 (N): H 8.662 8.662 8.170 0.492 RESID 24 (G): N 104.147 104.147 105.956 -1.809 RESID 24 (G): C 172.075 172.075 172.466 -0.391 RESID 24 (G): CA 44.700 44.700 44.689 0.011 RESID 24 (G): H 7.130 7.130 8.156 -1.026 RESID 25 (S): N 113.134 113.134 114.831 -1.697 RESID 25 (S): HA 5.329 5.329 4.875 0.454 RESID 25 (S): C 173.716 173.716 174.556 -0.840 RESID 25 (S): CA 57.259 57.259 57.202 0.057 RESID 25 (S): CB 66.600 66.600 65.683 0.917 RESID 25 (S): H 8.661 8.661 8.649 0.012 RESID 26 (S): N 121.159 121.159 116.726 4.433 RESID 26 (S): HA 4.962 4.962 4.771 0.191 RESID 26 (S): C 174.732 174.732 176.106 -1.374 RESID 26 (S): CA 56.600 56.600 57.267 -0.667 RESID 26 (S): CB 65.369 65.369 64.861 0.508 RESID 26 (S): H 8.841 8.841 8.511 0.330 RESID 27 (L): N 121.372 121.372 123.226 -1.854 RESID 27 (L): HA 4.105 4.105 4.167 -0.062 RESID 27 (L): C 177.935 177.935 177.965 -0.030 RESID 27 (L): CA 58.827 58.827 58.024 0.803 RESID 27 (L): CB 40.941 40.941 41.872 -0.931 RESID 27 (L): H 9.303 9.303 9.271 0.032 RESID 28 (A): N 119.606 119.606 120.006 -0.400 RESID 28 (A): HA 4.162 4.162 4.068 0.094 RESID 28 (A): C 180.279 180.279 179.366 0.913 RESID 28 (A): CA 55.725 55.725 54.944 0.781 RESID 28 (A): CB 18.247 18.247 18.127 0.120 RESID 28 (A): H 8.509 8.509 8.191 0.318 RESID 29 (K): N 120.138 120.138 119.661 0.477 RESID 29 (K): HA 4.129 4.129 4.186 -0.057 RESID 29 (K): C 178.950 178.950 179.052 -0.102 RESID 29 (K): CA 58.585 58.585 58.344 0.241 RESID 29 (K): CB 32.483 32.483 32.243 0.240 RESID 29 (K): H 7.873 7.873 7.505 0.368 RESID 30 (I): N 119.535 119.535 119.527 0.008 RESID 30 (I): HA 3.505 3.505 3.720 -0.215 RESID 30 (I): C 177.466 177.466 177.705 -0.239 RESID 30 (I): CA 65.361 65.361 65.113 0.248 RESID 30 (I): CB 38.622 38.622 38.104 0.518 RESID 30 (I): H 8.505 8.505 8.357 0.148 RESID 31 (Y): N 119.439 119.439 120.885 -1.446 RESID 31 (Y): HA 3.968 3.968 4.003 -0.035 RESID 31 (Y): C 175.513 175.513 177.381 -1.868 RESID 31 (Y): CA 60.900 60.900 62.215 -1.315 RESID 31 (Y): CB 37.939 37.939 38.304 -0.365 RESID 31 (Y): H 9.231 9.231 8.156 1.075 RESID 32 (T): N 113.378 113.378 114.707 -1.329 RESID 32 (T): HA 3.314 3.314 3.808 -0.494 RESID 32 (T): C 175.435 175.435 176.455 -1.020 RESID 32 (T): CA 66.900 66.900 66.599 0.301 RESID 32 (T): CB 68.631 68.631 68.559 0.072 RESID 32 (T): H 7.936 7.936 7.620 0.316 RESID 33 (E): N 117.565 117.565 119.355 -1.790 RESID 33 (E): HA 4.050 4.050 4.139 -0.089 RESID 33 (E): C 178.716 178.716 178.652 0.064 RESID 33 (E): CA 57.200 57.200 58.293 -1.093 RESID 33 (E): CB 29.963 29.963 29.180 0.783 RESID 33 (E): H 7.359 7.359 7.524 -0.165 RESID 34 (A): N 124.323 124.323 122.253 2.070 RESID 34 (A): HA 3.629 3.629 3.909 -0.280 RESID 34 (A): C 177.232 177.232 177.849 -0.617 RESID 34 (A): CA 54.654 54.654 54.138 0.516 RESID 34 (A): CB 18.291 18.291 18.654 -0.363 RESID 34 (A): H 8.940 8.940 7.606 1.334 RESID 35 (K): N 110.920 110.920 114.150 -3.230 RESID 35 (K): HA 2.779 2.779 3.377 -0.598 RESID 35 (K): C 176.060 176.060 176.829 -0.769 RESID 35 (K): CA 56.704 56.704 56.898 -0.194 RESID 35 (K): CB 30.798 30.798 31.352 -0.554 RESID 35 (K): H 7.277 7.277 7.362 -0.085 RESID 36 (K): N 116.850 116.850 118.121 -1.271 RESID 36 (K): HA 3.920 3.920 4.075 -0.155 RESID 36 (K): C 177.544 177.544 176.985 0.559 RESID 36 (K): CA 56.783 56.783 57.182 -0.399 RESID 36 (K): CB 33.044 33.044 32.603 0.441 RESID 36 (K): H 6.808 6.808 7.328 -0.520 RESID 37 (V): N 120.331 120.331 117.656 2.675 RESID 37 (V): HA 4.144 4.144 4.180 -0.036 RESID 37 (V): C 177.134 177.134 175.425 1.709 RESID 37 (V): CA 60.228 60.228 59.363 0.865 RESID 37 (V): CB 31.061 31.061 31.090 -0.029 RESID 37 (V): H 7.413 7.413 7.233 0.180 RESID 38 (P): HA 4.306 4.306 4.442 -0.136 RESID 38 (P): C 176.763 176.763 176.710 0.053 RESID 38 (P): CA 65.420 65.420 64.320 1.100 RESID 38 (P): CB 31.961 31.961 32.092 -0.131 RESID 39 (W): N 110.211 110.211 117.270 -7.059 RESID 39 (W): HA 4.724 4.724 4.676 0.048 RESID 39 (W): C 176.216 176.216 175.919 0.297 RESID 39 (W): CA 53.500 53.500 54.990 -1.490 RESID 39 (W): CB 28.927 28.927 28.557 0.370 RESID 39 (W): H 6.356 6.356 7.479 -1.123 RESID 40 (F): N 124.624 124.624 122.890 1.734 RESID 40 (F): HA 3.696 3.696 4.055 -0.359 RESID 40 (F): C 174.966 174.966 175.113 -0.147 RESID 40 (F): CA 60.208 60.208 58.683 1.525 RESID 40 (F): CB 39.778 39.778 39.550 0.228 RESID 40 (F): H 7.282 7.282 6.937 0.345 RESID 41 (D): N 127.204 127.204 126.176 1.028 RESID 41 (D): HA 4.642 4.642 4.745 -0.103 RESID 41 (D): C 175.904 175.904 175.695 0.209 RESID 41 (D): CA 53.329 53.329 53.031 0.298 RESID 41 (D): CB 41.280 41.280 42.890 -1.610 RESID 41 (D): H 7.038 7.038 7.824 -0.786 RESID 42 (Q): N 125.531 125.531 123.358 2.173 RESID 42 (Q): HA 4.177 4.177 4.503 -0.326 RESID 42 (Q): C 178.169 178.169 176.328 1.841 RESID 42 (Q): CA 57.959 57.959 56.902 1.057 RESID 42 (Q): CB 27.522 27.522 28.376 -0.854 RESID 42 (Q): H 9.072 9.072 8.831 0.241 RESID 43 (Q): N 118.221 118.221 118.871 -0.650 RESID 43 (Q): HA 4.327 4.327 4.339 -0.012 RESID 43 (Q): C 177.154 177.154 177.617 -0.463 RESID 43 (Q): CA 58.141 58.141 57.043 1.098 RESID 43 (Q): CB 29.254 29.254 30.049 -0.795 RESID 43 (Q): H 8.356 8.356 8.128 0.228 RESID 44 (N): N 115.402 115.402 118.571 -3.169 RESID 44 (N): HA 4.731 4.731 4.304 0.427 RESID 44 (N): C 175.200 175.200 176.881 -1.681 RESID 44 (N): CA 52.600 52.600 54.983 -2.383 RESID 44 (N): CB 41.059 41.059 38.246 2.813 RESID 44 (N): H 8.163 8.163 8.436 -0.273 RESID 45 (G): N 109.680 109.680 108.489 1.191 RESID 45 (G): C 175.200 175.200 175.729 -0.529 RESID 45 (G): CA 48.200 48.200 46.467 1.733 RESID 45 (G): H 8.094 8.094 7.864 0.230 RESID 46 (R): N 121.367 121.367 120.683 0.684 RESID 46 (R): HA 3.889 3.889 4.401 -0.512 RESID 46 (R): C 178.091 178.091 178.259 -0.168 RESID 46 (R): CA 60.870 60.870 59.028 1.842 RESID 46 (R): CB 29.283 29.283 29.517 -0.234 RESID 46 (R): H 8.893 8.893 7.800 1.093 RESID 47 (T): N 116.630 116.630 117.194 -0.564 RESID 47 (T): HA 3.668 3.668 4.135 -0.467 RESID 47 (T): C 176.060 176.060 176.999 -0.939 RESID 47 (T): CA 66.345 66.345 66.926 -0.581 RESID 47 (T): CB 67.794 67.794 68.357 -0.563 RESID 47 (T): H 7.397 7.397 7.589 -0.192 RESID 48 (Y): N 120.826 120.826 120.996 -0.170 RESID 48 (Y): HA 4.413 4.413 4.274 0.139 RESID 48 (Y): C 180.279 180.279 178.217 2.062 RESID 48 (Y): CA 57.920 57.920 59.336 -1.416 RESID 48 (Y): CB 35.100 35.100 36.963 -1.863 RESID 48 (Y): H 7.529 7.529 7.795 -0.266 RESID 49 (L): N 120.670 120.670 119.843 0.827 RESID 49 (L): HA 4.063 4.063 4.024 0.039 RESID 49 (L): C 178.091 178.091 178.781 -0.690 RESID 49 (L): CA 58.259 58.259 57.734 0.525 RESID 49 (L): CB 42.259 42.259 41.546 0.713 RESID 49 (L): H 8.847 8.847 8.546 0.301 RESID 50 (K): N 119.596 119.596 120.440 -0.844 RESID 50 (K): HA 3.770 3.770 3.820 -0.050 RESID 50 (K): C 179.263 179.263 179.121 0.142 RESID 50 (K): CA 60.637 60.637 59.712 0.924 RESID 50 (K): CB 31.998 31.998 32.222 -0.224 RESID 50 (K): H 8.001 8.001 7.960 0.041 RESID 51 (Y): N 118.606 118.606 117.693 0.913 RESID 51 (Y): HA 4.299 4.299 4.387 -0.088 RESID 51 (Y): C 179.107 179.107 178.219 0.888 RESID 51 (Y): CA 60.238 60.238 60.858 -0.620 RESID 51 (Y): CB 37.337 37.337 38.607 -1.270 RESID 51 (Y): H 8.274 8.274 8.084 0.190 RESID 52 (S): N 117.699 117.699 116.293 1.406 RESID 52 (S): HA 4.227 4.227 4.093 0.134 RESID 52 (S): C 175.669 175.669 176.571 -0.902 RESID 52 (S): CA 63.312 63.312 61.997 1.315 RESID 52 (S): CB 63.520 63.520 63.002 0.518 RESID 52 (S): H 8.303 8.303 8.082 0.221 RESID 53 (I): N 121.571 121.571 121.990 -0.419 RESID 53 (I): HA 3.281 3.281 3.522 -0.241 RESID 53 (I): C 176.685 176.685 177.307 -0.622 RESID 53 (I): CA 66.039 66.039 65.390 0.649 RESID 53 (I): CB 37.522 37.522 37.499 0.023 RESID 53 (I): H 8.543 8.543 8.185 0.358 RESID 54 (K): N 117.799 117.799 119.955 -2.156 RESID 54 (K): HA 3.877 3.877 3.779 0.098 RESID 54 (K): C 179.107 179.107 178.865 0.242 RESID 54 (K): CA 59.852 59.852 59.839 0.013 RESID 54 (K): CB 32.014 32.014 32.208 -0.194 RESID 54 (K): H 7.572 7.572 7.529 0.043 RESID 55 (A): N 121.284 121.284 121.811 -0.527 RESID 55 (A): HA 4.115 4.115 4.151 -0.036 RESID 55 (A): C 180.201 180.201 179.842 0.359 RESID 55 (A): CA 54.997 54.997 54.995 0.003 RESID 55 (A): CB 17.920 17.920 18.548 -0.628 RESID 55 (A): H 7.669 7.669 7.858 -0.189 RESID 56 (L): N 119.236 119.236 118.841 0.395 RESID 56 (L): HA 4.420 4.420 4.037 0.383 RESID 56 (L): C 179.966 179.966 178.966 1.000 RESID 56 (L): CA 56.094 56.094 57.465 -1.371 RESID 56 (L): CB 42.361 42.361 41.760 0.601 RESID 56 (L): H 8.302 8.302 7.946 0.356 RESID 57 (V): N 122.357 122.357 119.407 2.950 RESID 57 (V): HA 4.367 4.367 3.976 0.391 RESID 57 (V): C 180.669 180.669 178.674 1.995 RESID 57 (V): CA 65.106 65.106 66.246 -1.140 RESID 57 (V): CB 32.006 32.006 31.568 0.438 RESID 57 (V): H 8.555 8.555 8.230 0.325 RESID 58 (Q): N 120.472 120.472 119.015 1.457 RESID 58 (Q): HA 4.125 4.125 4.092 0.033 RESID 58 (Q): C 177.154 177.154 177.300 -0.146 RESID 58 (Q): CA 58.820 58.820 58.430 0.390 RESID 58 (Q): CB 28.200 28.200 28.753 -0.553 RESID 58 (Q): H 8.078 8.078 7.774 0.304 RESID 59 (N): N 114.176 114.176 115.505 -1.329 RESID 59 (N): HA 4.879 4.879 4.831 0.048 RESID 59 (N): C 175.122 175.122 174.331 0.791 RESID 59 (N): CA 51.580 51.580 53.373 -1.793 RESID 59 (N): CB 37.696 37.696 38.677 -0.981 RESID 59 (N): H 7.704 7.704 7.790 -0.086 RESID 60 (D): N 113.376 113.376 114.084 -0.708 RESID 60 (D): HA 4.463 4.463 4.439 0.024 RESID 60 (D): C 175.279 175.279 176.666 -1.387 RESID 60 (D): CA 56.072 56.072 55.923 0.149 RESID 60 (D): CB 39.909 39.909 39.329 0.580 RESID 60 (D): H 7.900 7.900 7.773 0.127 RESID 61 (T): N 117.382 117.382 112.922 4.460 RESID 61 (T): HA 4.097 4.097 4.183 -0.086 RESID 61 (T): C 174.966 174.966 174.238 0.728 RESID 61 (T): CA 67.141 67.141 65.916 1.225 RESID 61 (T): CB 68.143 68.143 69.769 -1.626 RESID 61 (T): H 8.776 8.776 8.285 0.491 RESID 62 (L): N 118.406 118.406 119.168 -0.762 RESID 62 (L): HA 5.163 5.163 5.212 -0.049 RESID 62 (L): C 175.122 175.122 175.832 -0.710 RESID 62 (L): CA 51.841 51.841 53.116 -1.275 RESID 62 (L): CB 45.465 45.465 46.053 -0.588 RESID 62 (L): H 7.653 7.653 7.551 0.102 RESID 63 (L): N 119.075 119.075 120.557 -1.482 RESID 63 (L): HA 4.650 4.650 4.755 -0.105 RESID 63 (L): C 175.904 175.904 175.715 0.189 RESID 63 (L): CA 53.024 53.024 53.794 -0.770 RESID 63 (L): CB 44.041 44.041 44.946 -0.905 RESID 63 (L): H 9.145 9.145 8.593 0.552 RESID 64 (Q): N 123.978 123.978 124.537 -0.559 RESID 64 (Q): HA 4.576 4.576 4.671 -0.095 RESID 64 (Q): C 175.435 175.435 175.371 0.064 RESID 64 (Q): CA 55.026 55.026 55.478 -0.452 RESID 64 (Q): CB 29.256 29.256 28.664 0.592 RESID 64 (Q): H 8.995 8.995 8.811 0.184 RESID 65 (V): N 126.750 126.750 129.275 -2.525 RESID 65 (V): HA 4.025 4.025 4.111 -0.086 RESID 65 (V): C 175.747 175.747 174.513 1.234 RESID 65 (V): CA 61.920 61.920 62.158 -0.238 RESID 65 (V): CB 32.502 32.502 31.128 1.374 RESID 65 (V): H 8.520 8.520 8.813 -0.293 RESID 66 (K): N 124.150 124.150 128.223 -4.073 RESID 66 (K): HA 4.212 4.212 4.415 -0.203 RESID 66 (K): C 176.607 176.607 177.441 -0.834 RESID 66 (K): CA 56.776 56.776 55.321 1.455 RESID 66 (K): CB 33.019 33.019 33.212 -0.193 RESID 66 (K): H 8.311 8.311 8.159 0.152 RESID 67 (G): N 109.952 109.952 109.287 0.665 RESID 67 (G): C 173.716 173.716 175.378 -1.662 RESID 67 (G): CA 44.902 44.902 45.909 -1.007 RESID 67 (G): H 8.401 8.401 8.949 -0.548 RESID 68 (T): N 111.619 111.619 113.405 -1.786 RESID 68 (T): HA 4.399 4.399 4.271 0.128 RESID 68 (T): C 175.279 175.279 176.076 -0.797 RESID 68 (T): CA 61.243 61.243 62.267 -1.024 RESID 68 (T): CB 69.860 69.860 69.607 0.253 RESID 68 (T): H 8.032 8.032 8.137 -0.105 RESID 69 (G): N 111.951 111.951 110.457 1.494 RESID 69 (G): C 174.572 174.572 173.535 1.037 RESID 69 (G): CA 45.580 45.580 44.544 1.036 RESID 69 (G): H 8.581 8.581 8.116 0.465 RESID 70 (A): HA 4.302 4.302 4.479 -0.177 RESID 70 (A): C 177.774 177.774 177.465 0.309 RESID 70 (A): CA 53.061 53.061 51.259 1.802 RESID 70 (A): CB 18.921 18.921 19.674 -0.753 RESID 71 (N): N 115.782 115.782 117.474 -1.692 RESID 71 (N): HA 4.880 4.880 4.637 0.243 RESID 71 (N): C 174.966 174.966 175.196 -0.230 RESID 71 (N): CA 52.744 52.744 53.930 -1.186 RESID 71 (N): CB 39.217 39.217 38.972 0.245 RESID 71 (N): H 8.151 8.151 8.505 -0.354 RESID 72 (G): N 107.783 107.783 108.719 -0.936 RESID 72 (G): C 172.700 172.700 172.189 0.511 RESID 72 (G): CA 44.902 44.902 44.929 -0.027 RESID 72 (G): H 8.051 8.051 7.430 0.621 RESID 73 (S): N 114.063 114.063 120.191 -6.128 RESID 73 (S): HA 4.484 4.484 4.550 -0.066 RESID 73 (S): C 172.480 172.480 172.615 -0.135 RESID 73 (S): CA 56.717 56.717 57.856 -1.139 RESID 73 (S): CB 65.043 65.043 64.718 0.325 RESID 73 (S): H 7.761 7.761 7.977 -0.216 RESID 74 (F): N 119.449 119.449 120.913 -1.464 RESID 74 (F): HA 5.482 5.482 5.718 -0.236 RESID 74 (F): C 174.185 174.185 175.076 -0.891 RESID 74 (F): CA 57.461 57.461 56.053 1.408 RESID 74 (F): CB 43.011 43.011 42.941 0.070 RESID 74 (F): H 8.489 8.489 8.486 0.003 RESID 75 (K): N 119.294 119.294 120.321 -1.027 RESID 75 (K): HA 4.959 4.959 4.857 0.102 RESID 75 (K): C 175.669 175.669 174.557 1.112 RESID 75 (K): CA 53.404 53.404 54.345 -0.941 RESID 75 (K): CB 37.239 37.239 36.114 1.125 RESID 75 (K): H 8.894 8.894 8.207 0.687 RESID 76 (L): N 121.201 121.201 121.494 -0.293 RESID 76 (L): HA 4.372 4.372 4.359 0.013 RESID 76 (L): C 177.075 177.075 177.227 -0.152 RESID 76 (L): CA 55.778 55.778 55.173 0.605 RESID 76 (L): CB 41.641 41.641 41.841 -0.200 RESID 76 (L): H 9.023 9.023 8.666 0.357 RESID 77 (N): N 120.222 120.222 123.479 -3.257 RESID 77 (N): HA 4.673 4.673 4.761 -0.088 RESID 77 (N): C 175.669 175.669 175.986 -0.317 RESID 77 (N): CA 51.802 51.802 52.391 -0.589 RESID 77 (N): CB 37.863 37.863 38.022 -0.159 RESID 77 (N): H 8.333 8.333 8.520 -0.187 RESID 78 (R): N 125.225 125.225 124.246 0.979 RESID 78 (R): HA 4.213 4.213 4.176 0.037 RESID 78 (R): C 176.607 176.607 177.660 -1.053 RESID 78 (R): CA 57.376 57.376 58.204 -0.828 RESID 78 (R): CB 30.041 30.041 30.358 -0.317 RESID 78 (R): H 8.373 8.373 7.964 0.409 RESID 79 (K): N 119.831 119.831 119.711 0.120 RESID 79 (K): HA 4.205 4.205 4.344 -0.139 RESID 79 (K): C 177.075 177.075 176.989 0.086 RESID 79 (K): CA 57.143 57.143 55.365 1.778 RESID 79 (K): CB 32.341 32.341 31.965 0.376 RESID 79 (K): H 8.095 8.095 8.093 0.002 RESID 80 (K): N 119.767 119.767 121.036 -1.269 RESID 80 (K): HA 4.304 4.304 4.366 -0.062 RESID 80 (K): C 176.607 176.607 177.681 -1.074 RESID 80 (K): CA 56.085 56.085 58.377 -2.292 RESID 80 (K): CB 33.017 33.017 32.059 0.958 RESID 80 (K): H 7.671 7.671 7.859 -0.188 RESID 81 (L): N 121.868 121.868 118.856 3.012 RESID 81 (L): HA 4.357 4.357 4.053 0.304 RESID 81 (L): C 177.214 177.214 178.852 -1.638 RESID 81 (L): CA 55.371 55.371 56.999 -1.628 RESID 81 (L): CB 42.487 42.487 41.671 0.816 RESID 81 (L): H 7.996 7.996 7.916 0.080 RESID 82 (E): N 120.499 120.499 118.102 2.397 RESID 82 (E): HA 4.342 4.342 4.352 -0.010 RESID 82 (E): C 175.875 175.875 177.257 -1.382 RESID 82 (E): CA 56.331 56.331 56.952 -0.621 RESID 82 (E): CB 30.322 30.322 30.713 -0.391 RESID 82 (E): H 8.262 8.262 7.793 0.469 N HA C CA CB H RESID 4 (Q): 3.707 -0.016 -1.373 -0.675 -0.473 0.134 RESID 5 (P): ----- -0.568 ----- 1.186 -0.761 ----- RESID 6 (G): ----- ----- 1.107 1.507 ----- ----- RESID 7 (K): -2.301 0.198 1.452 -0.140 -0.537 -0.717 RESID 8 (Y): 1.099 -0.366 -0.407 2.564 -0.064 -0.277 RESID 9 (S): 1.308 -0.047 -1.019 0.854 -1.027 0.410 RESID 10 (Q): -1.018 -0.049 -0.848 0.429 -0.725 0.246 RESID 11 (L): -2.475 -0.046 1.528 0.056 -0.101 -0.148 RESID 12 (V): 3.677 -0.184 -1.151 1.327 -0.282 0.657 RESID 13 (V): -1.090 -0.184 -0.558 1.019 0.460 0.068 RESID 14 (E): -2.689 0.048 0.475 -0.919 -0.065 0.334 RESID 15 (T): -0.394 -0.176 -0.837 0.199 -0.839 0.434 RESID 16 (I): 0.409 -0.302 1.598 1.944 0.629 0.407 RESID 17 (R): -0.467 -0.021 0.211 -0.025 0.184 0.780 RESID 18 (R): 1.267 -0.102 0.256 0.458 -0.052 0.213 RESID 19 (L): 1.433 -0.245 1.356 1.707 -0.329 0.462 RESID 20 (G): -2.439 ----- 0.288 1.934 ----- -0.346 RESID 21 (E): -0.358 -0.049 1.776 1.369 -0.665 0.854 RESID 22 (R): ----- -0.068 -0.244 0.361 -0.536 ----- RESID 23 (N): 0.450 0.217 -0.198 -1.524 -2.196 0.492 RESID 24 (G): -1.809 ----- -0.391 0.011 ----- -1.026 RESID 25 (S): -1.697 0.454 -0.840 0.057 0.917 0.012 RESID 26 (S): 4.433 0.191 -1.374 -0.667 0.508 0.330 RESID 27 (L): -1.854 -0.062 -0.030 0.803 -0.931 0.032 RESID 28 (A): -0.400 0.094 0.913 0.781 0.120 0.318 RESID 29 (K): 0.477 -0.057 -0.102 0.241 0.240 0.368 RESID 30 (I): 0.008 -0.215 -0.239 0.248 0.518 0.148 RESID 31 (Y): -1.446 -0.035 -1.868 -1.315 -0.365 1.075 RESID 32 (T): -1.329 -0.494 -1.020 0.301 0.072 0.316 RESID 33 (E): -1.790 -0.089 0.064 -1.093 0.783 -0.165 RESID 34 (A): 2.070 -0.280 -0.617 0.516 -0.363 1.334 RESID 35 (K): -3.230 -0.598 -0.769 -0.194 -0.554 -0.085 RESID 36 (K): -1.271 -0.155 0.559 -0.399 0.441 -0.520 RESID 37 (V): 2.675 -0.036 1.709 0.865 -0.029 0.180 RESID 38 (P): ----- -0.136 0.053 1.100 -0.131 ----- RESID 39 (W): -7.059 0.048 0.297 -1.490 0.370 -1.123 RESID 40 (F): 1.734 -0.359 -0.147 1.525 0.228 0.345 RESID 41 (D): 1.028 -0.103 0.209 0.298 -1.610 -0.786 RESID 42 (Q): 2.173 -0.326 1.841 1.057 -0.854 0.241 RESID 43 (Q): -0.650 -0.012 -0.463 1.098 -0.795 0.228 RESID 44 (N): -3.169 0.427 -1.681 -2.383 2.813 -0.273 RESID 45 (G): 1.191 ----- -0.529 1.733 ----- 0.230 RESID 46 (R): 0.684 -0.512 -0.168 1.842 -0.234 1.093 RESID 47 (T): -0.564 -0.467 -0.939 -0.581 -0.563 -0.192 RESID 48 (Y): -0.170 0.139 2.062 -1.416 -1.863 -0.266 RESID 49 (L): 0.827 0.039 -0.690 0.525 0.713 0.301 RESID 50 (K): -0.844 -0.050 0.142 0.924 -0.224 0.041 RESID 51 (Y): 0.913 -0.088 0.888 -0.620 -1.270 0.190 RESID 52 (S): 1.406 0.134 -0.902 1.315 0.518 0.221 RESID 53 (I): -0.419 -0.241 -0.622 0.649 0.023 0.358 RESID 54 (K): -2.156 0.098 0.242 0.013 -0.194 0.043 RESID 55 (A): -0.527 -0.036 0.359 0.003 -0.628 -0.189 RESID 56 (L): 0.395 0.383 1.000 -1.371 0.601 0.356 RESID 57 (V): 2.950 0.391 1.995 -1.140 0.438 0.325 RESID 58 (Q): 1.457 0.033 -0.146 0.390 -0.553 0.304 RESID 59 (N): -1.329 0.048 0.791 -1.793 -0.981 -0.086 RESID 60 (D): -0.708 0.024 -1.387 0.149 0.580 0.127 RESID 61 (T): 4.460 -0.086 0.728 1.225 -1.626 0.491 RESID 62 (L): -0.762 -0.049 -0.710 -1.275 -0.588 0.102 RESID 63 (L): -1.482 -0.105 0.189 -0.770 -0.905 0.552 RESID 64 (Q): -0.559 -0.095 0.064 -0.452 0.592 0.184 RESID 65 (V): -2.525 -0.086 1.234 -0.238 1.374 -0.293 RESID 66 (K): -4.073 -0.203 -0.834 1.455 -0.193 0.152 RESID 67 (G): 0.665 ----- -1.662 -1.007 ----- -0.548 RESID 68 (T): -1.786 0.128 -0.797 -1.024 0.253 -0.105 RESID 69 (G): 1.494 ----- 1.037 1.036 ----- 0.465 RESID 70 (A): ----- -0.177 0.309 1.802 -0.753 ----- RESID 71 (N): -1.692 0.243 -0.230 -1.186 0.245 -0.354 RESID 72 (G): -0.936 ----- 0.511 -0.027 ----- 0.621 RESID 73 (S): -6.128 -0.066 -0.135 -1.139 0.325 -0.216 RESID 74 (F): -1.464 -0.236 -0.891 1.408 0.070 0.003 RESID 75 (K): -1.027 0.102 1.112 -0.941 1.125 0.687 RESID 76 (L): -0.293 0.013 -0.152 0.605 -0.200 0.357 RESID 77 (N): -3.257 -0.088 -0.317 -0.589 -0.159 -0.187 RESID 78 (R): 0.979 0.037 -1.053 -0.828 -0.317 0.409 RESID 79 (K): 0.120 -0.139 0.086 1.778 0.376 0.002 RESID 80 (K): -1.269 -0.062 -1.074 -2.292 0.958 -0.188 RESID 81 (L): 3.012 0.304 -1.638 -1.628 0.816 0.080 RESID 82 (E): 2.397 -0.010 -1.382 -0.621 -0.391 0.469 DATA CS_STAT_INFO N RMS: 2.143 ppm Count: 74 Average Difference: 0.297 +/- 2.137 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 87 Average Difference: 0.016 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.953 ppm Count: 79 Average Difference: 0.053 +/- 0.958 ppm DATA CS_STAT_INFO CA RMS: 1.121 ppm Count: 80 Average Difference: -0.129 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 0.801 ppm Count: 73 Average Difference: 0.098 +/- 0.800 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 74 Average Difference: -0.142 +/- 0.440 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.270 4.270 4.487 -0.217 RESID 3 (M): C 175.362 175.362 176.014 -0.652 RESID 3 (M): CA 55.318 55.318 56.003 -0.685 RESID 3 (M): CB 32.724 32.724 34.392 -1.668 RESID 4 (Q): N 122.983 122.983 117.202 5.781 RESID 4 (Q): HA 4.563 4.563 4.218 0.345 RESID 4 (Q): C 173.835 173.835 174.229 -0.394 RESID 4 (Q): CA 53.521 53.521 55.666 -2.146 RESID 4 (Q): CB 28.765 28.765 27.407 1.358 RESID 4 (Q): H 8.267 8.267 8.164 0.103 RESID 5 (P): HA 3.968 3.968 4.342 -0.374 RESID 5 (P): CA 63.992 63.992 62.929 1.063 RESID 5 (P): CB 31.696 31.696 30.115 1.581 RESID 6 (G): C 175.512 175.512 174.460 1.052 RESID 6 (G): CA 46.036 46.036 44.432 1.604 RESID 7 (K): N 121.187 121.187 125.610 -4.423 RESID 7 (K): HA 4.152 4.152 4.114 0.038 RESID 7 (K): C 179.107 179.107 176.890 2.217 RESID 7 (K): CA 57.955 57.955 57.240 0.715 RESID 7 (K): CB 31.641 31.641 31.877 -0.236 RESID 7 (K): H 7.788 7.788 7.891 -0.103 RESID 8 (Y): N 119.428 119.428 120.827 -1.399 RESID 8 (Y): HA 4.302 4.302 4.679 -0.377 RESID 8 (Y): C 177.544 177.544 177.856 -0.312 RESID 8 (Y): CA 63.600 63.600 61.535 2.066 RESID 8 (Y): CB 38.170 38.170 38.123 0.047 RESID 8 (Y): H 8.197 8.197 8.138 0.059 RESID 9 (S): N 116.845 116.845 114.989 1.856 RESID 9 (S): HA 4.241 4.241 4.168 0.073 RESID 9 (S): C 175.982 175.982 176.708 -0.726 RESID 9 (S): CA 62.258 62.258 62.208 0.050 RESID 9 (S): CB 62.254 62.254 62.830 -0.575 RESID 9 (S): H 8.279 8.279 8.020 0.259 RESID 10 (Q): N 120.862 120.862 120.016 0.846 RESID 10 (Q): HA 4.086 4.086 4.170 -0.084 RESID 10 (Q): C 177.779 177.779 178.515 -0.736 RESID 10 (Q): CA 58.742 58.742 57.984 0.758 RESID 10 (Q): CB 27.900 27.900 28.379 -0.479 RESID 10 (Q): H 7.765 7.765 7.619 0.146 RESID 11 (L): N 119.752 119.752 121.667 -1.915 RESID 11 (L): HA 4.394 4.394 4.173 0.221 RESID 11 (L): C 180.357 180.357 178.710 1.647 RESID 11 (L): CA 57.715 57.715 57.929 -0.214 RESID 11 (L): CB 41.938 41.938 41.932 0.006 RESID 11 (L): H 7.805 7.805 7.901 -0.096 RESID 12 (V): N 122.619 122.619 118.888 3.731 RESID 12 (V): HA 3.331 3.331 3.492 -0.161 RESID 12 (V): C 176.841 176.841 178.061 -1.220 RESID 12 (V): CA 68.417 68.417 67.058 1.359 RESID 12 (V): CB 31.319 31.319 31.551 -0.232 RESID 12 (V): H 8.355 8.355 7.871 0.484 RESID 13 (V): N 118.472 118.472 120.024 -1.552 RESID 13 (V): HA 3.394 3.394 3.534 -0.140 RESID 13 (V): C 177.622 177.622 178.108 -0.486 RESID 13 (V): CA 67.767 67.767 67.039 0.728 RESID 13 (V): CB 31.904 31.904 31.467 0.437 RESID 13 (V): H 7.636 7.636 7.648 -0.012 RESID 14 (E): N 117.137 117.137 119.041 -1.904 RESID 14 (E): HA 4.074 4.074 4.059 0.015 RESID 14 (E): C 179.576 179.576 179.241 0.335 RESID 14 (E): CA 58.829 58.829 59.495 -0.666 RESID 14 (E): CB 29.400 29.400 29.431 -0.031 RESID 14 (E): H 8.642 8.642 8.125 0.517 RESID 15 (T): N 116.678 116.678 117.167 -0.489 RESID 15 (T): HA 3.859 3.859 4.054 -0.195 RESID 15 (T): C 175.669 175.669 176.349 -0.680 RESID 15 (T): CA 67.743 67.743 67.537 0.206 RESID 15 (T): CB 67.761 67.761 68.635 -0.874 RESID 15 (T): H 8.354 8.354 8.032 0.322 RESID 16 (I): N 121.241 121.241 121.063 0.178 RESID 16 (I): HA 3.504 3.504 3.851 -0.347 RESID 16 (I): C 179.576 179.576 178.023 1.553 RESID 16 (I): CA 66.854 66.854 64.638 2.216 RESID 16 (I): CB 38.208 38.208 37.699 0.509 RESID 16 (I): H 8.342 8.342 7.985 0.357 RESID 17 (R): N 120.540 120.540 120.182 0.358 RESID 17 (R): HA 3.982 3.982 4.045 -0.063 RESID 17 (R): C 178.482 178.482 178.458 0.024 RESID 17 (R): CA 59.527 59.527 59.115 0.412 RESID 17 (R): CB 30.302 30.302 30.131 0.171 RESID 17 (R): H 8.496 8.496 7.704 0.792 RESID 18 (R): N 118.955 118.955 117.929 1.026 RESID 18 (R): HA 3.990 3.990 4.129 -0.139 RESID 18 (R): C 178.794 178.794 178.479 0.315 RESID 18 (R): CA 59.015 59.015 58.176 0.839 RESID 18 (R): CB 30.111 30.111 29.984 0.127 RESID 18 (R): H 8.257 8.257 8.087 0.170 RESID 19 (L): N 118.486 118.486 116.641 1.845 RESID 19 (L): HA 4.053 4.053 4.339 -0.286 RESID 19 (L): C 179.419 179.419 177.968 1.451 RESID 19 (L): CA 57.102 57.102 55.579 1.523 RESID 19 (L): CB 42.296 42.296 42.444 -0.148 RESID 19 (L): H 8.179 8.179 7.782 0.397 RESID 20 (G): N 104.303 104.303 106.088 -1.785 RESID 20 (G): C 175.200 175.200 174.432 0.768 RESID 20 (G): CA 47.485 47.485 45.537 1.948 RESID 20 (G): H 7.520 7.520 8.061 -0.541 RESID 21 (E): N 118.725 118.725 118.079 0.646 RESID 21 (E): HA 4.220 4.220 4.088 0.132 RESID 21 (E): C 179.280 179.280 176.548 2.732 RESID 21 (E): CA 57.569 57.569 57.227 0.341 RESID 21 (E): CB 29.980 29.980 29.687 0.293 RESID 21 (E): H 8.674 8.674 7.976 0.698 RESID 22 (R): HA 4.005 4.005 4.476 -0.471 RESID 22 (R): C 177.150 177.150 177.527 -0.377 RESID 22 (R): CA 59.467 59.467 56.649 2.818 RESID 22 (R): CB 29.953 29.953 30.642 -0.689 RESID 23 (N): N 114.707 114.707 116.597 -1.890 RESID 23 (N): HA 4.998 4.998 4.700 0.298 RESID 23 (N): C 174.888 174.888 175.770 -0.882 RESID 23 (N): CA 51.900 51.900 53.311 -1.411 RESID 23 (N): CB 38.504 38.504 40.187 -1.683 RESID 23 (N): H 8.662 8.662 8.361 0.301 RESID 24 (G): N 104.147 104.147 107.558 -3.411 RESID 24 (G): C 172.075 172.075 173.066 -0.991 RESID 24 (G): CA 44.700 44.700 44.553 0.147 RESID 24 (G): H 7.130 7.130 7.948 -0.818 RESID 25 (S): N 113.134 113.134 117.677 -4.543 RESID 25 (S): HA 5.329 5.329 4.693 0.636 RESID 25 (S): C 173.716 173.716 174.678 -0.962 RESID 25 (S): CA 57.259 57.259 57.672 -0.413 RESID 25 (S): CB 66.600 66.600 64.227 2.373 RESID 25 (S): H 8.661 8.661 8.424 0.237 RESID 26 (S): N 121.159 121.159 122.961 -1.802 RESID 26 (S): HA 4.962 4.962 4.398 0.564 RESID 26 (S): C 174.732 174.732 176.151 -1.419 RESID 26 (S): CA 56.600 56.600 58.762 -2.162 RESID 26 (S): CB 65.369 65.369 63.552 1.817 RESID 26 (S): H 8.841 8.841 9.031 -0.190 RESID 27 (L): N 121.372 121.372 126.777 -5.405 RESID 27 (L): HA 4.105 4.105 4.227 -0.122 RESID 27 (L): C 177.935 177.935 178.077 -0.142 RESID 27 (L): CA 58.827 58.827 58.209 0.618 RESID 27 (L): CB 40.941 40.941 42.051 -1.110 RESID 27 (L): H 9.303 9.303 8.206 1.097 RESID 28 (A): N 119.606 119.606 119.663 -0.057 RESID 28 (A): HA 4.162 4.162 4.051 0.111 RESID 28 (A): C 180.279 180.279 179.541 0.738 RESID 28 (A): CA 55.725 55.725 55.111 0.614 RESID 28 (A): CB 18.247 18.247 18.040 0.207 RESID 28 (A): H 8.509 8.509 8.564 -0.055 RESID 29 (K): N 120.138 120.138 120.050 0.088 RESID 29 (K): HA 4.129 4.129 4.238 -0.109 RESID 29 (K): C 178.950 178.950 178.801 0.149 RESID 29 (K): CA 58.585 58.585 57.814 0.771 RESID 29 (K): CB 32.483 32.483 32.102 0.381 RESID 29 (K): H 7.873 7.873 7.646 0.227 RESID 30 (I): N 119.535 119.535 120.456 -0.921 RESID 30 (I): HA 3.505 3.505 3.670 -0.165 RESID 30 (I): C 177.466 177.466 177.493 -0.027 RESID 30 (I): CA 65.361 65.361 65.541 -0.180 RESID 30 (I): CB 38.622 38.622 38.110 0.512 RESID 30 (I): H 8.505 8.505 8.309 0.196 RESID 31 (Y): N 119.439 119.439 120.805 -1.366 RESID 31 (Y): HA 3.968 3.968 4.002 -0.034 RESID 31 (Y): C 175.513 175.513 177.409 -1.896 RESID 31 (Y): CA 60.900 60.900 62.252 -1.352 RESID 31 (Y): CB 37.939 37.939 38.384 -0.445 RESID 31 (Y): H 9.231 9.231 8.326 0.905 RESID 32 (T): N 113.378 113.378 114.119 -0.741 RESID 32 (T): HA 3.314 3.314 3.896 -0.582 RESID 32 (T): C 175.435 175.435 175.875 -0.440 RESID 32 (T): CA 66.900 66.900 66.060 0.840 RESID 32 (T): CB 68.631 68.631 68.575 0.056 RESID 32 (T): H 7.936 7.936 7.738 0.198 RESID 33 (E): N 117.565 117.565 118.661 -1.096 RESID 33 (E): HA 4.050 4.050 4.233 -0.183 RESID 33 (E): C 178.716 178.716 178.255 0.461 RESID 33 (E): CA 57.200 57.200 58.108 -0.907 RESID 33 (E): CB 29.963 29.963 29.498 0.465 RESID 33 (E): H 7.359 7.359 7.546 -0.187 RESID 34 (A): N 124.323 124.323 122.239 2.084 RESID 34 (A): HA 3.629 3.629 3.751 -0.122 RESID 34 (A): C 177.232 177.232 178.206 -0.974 RESID 34 (A): CA 54.654 54.654 54.171 0.483 RESID 34 (A): CB 18.291 18.291 18.201 0.090 RESID 34 (A): H 8.940 8.940 7.730 1.210 RESID 35 (K): N 110.920 110.920 114.428 -3.508 RESID 35 (K): HA 2.779 2.779 3.748 -0.969 RESID 35 (K): C 176.060 176.060 177.195 -1.135 RESID 35 (K): CA 56.704 56.704 57.628 -0.924 RESID 35 (K): CB 30.798 30.798 31.720 -0.922 RESID 35 (K): H 7.277 7.277 7.383 -0.106 RESID 36 (K): N 116.850 116.850 118.217 -1.367 RESID 36 (K): HA 3.920 3.920 4.180 -0.260 RESID 36 (K): C 177.544 177.544 176.311 1.233 RESID 36 (K): CA 56.783 56.783 56.409 0.374 RESID 36 (K): CB 33.044 33.044 32.486 0.558 RESID 36 (K): H 6.808 6.808 7.262 -0.454 RESID 37 (V): N 120.331 120.331 120.045 0.286 RESID 37 (V): HA 4.144 4.144 4.277 -0.133 RESID 37 (V): C 177.134 177.134 175.738 1.396 RESID 37 (V): CA 60.228 60.228 58.416 1.812 RESID 37 (V): CB 31.061 31.061 30.555 0.506 RESID 37 (V): H 7.413 7.413 7.139 0.274 RESID 38 (P): HA 4.306 4.306 4.327 -0.021 RESID 38 (P): C 176.763 176.763 176.855 -0.092 RESID 38 (P): CA 65.420 65.420 64.797 0.623 RESID 38 (P): CB 31.961 31.961 32.015 -0.054 RESID 39 (W): N 110.211 110.211 116.329 -6.118 RESID 39 (W): HA 4.724 4.724 4.718 0.006 RESID 39 (W): C 176.216 176.216 175.770 0.446 RESID 39 (W): CA 53.500 53.500 55.005 -1.505 RESID 39 (W): CB 28.927 28.927 28.814 0.114 RESID 39 (W): H 6.356 6.356 7.353 -0.997 RESID 40 (F): N 124.624 124.624 122.212 2.412 RESID 40 (F): HA 3.696 3.696 4.172 -0.476 RESID 40 (F): C 174.966 174.966 175.012 -0.046 RESID 40 (F): CA 60.208 60.208 58.591 1.617 RESID 40 (F): CB 39.778 39.778 39.756 0.022 RESID 40 (F): H 7.282 7.282 7.089 0.193 RESID 41 (D): N 127.204 127.204 123.700 3.504 RESID 41 (D): HA 4.642 4.642 4.703 -0.061 RESID 41 (D): C 175.904 175.904 175.838 0.066 RESID 41 (D): CA 53.329 53.329 53.006 0.323 RESID 41 (D): CB 41.280 41.280 43.083 -1.803 RESID 41 (D): H 7.038 7.038 7.777 -0.739 RESID 42 (Q): N 125.531 125.531 123.408 2.123 RESID 42 (Q): HA 4.177 4.177 4.442 -0.265 RESID 42 (Q): C 178.169 178.169 176.862 1.307 RESID 42 (Q): CA 57.959 57.959 57.330 0.629 RESID 42 (Q): CB 27.522 27.522 28.669 -1.147 RESID 42 (Q): H 9.072 9.072 8.810 0.262 RESID 43 (Q): N 118.221 118.221 119.403 -1.182 RESID 43 (Q): HA 4.327 4.327 4.386 -0.059 RESID 43 (Q): C 177.154 177.154 178.091 -0.937 RESID 43 (Q): CA 58.141 58.141 57.153 0.988 RESID 43 (Q): CB 29.254 29.254 30.354 -1.100 RESID 43 (Q): H 8.356 8.356 8.287 0.069 RESID 44 (N): N 115.402 115.402 119.163 -3.761 RESID 44 (N): HA 4.731 4.731 4.248 0.483 RESID 44 (N): C 175.200 175.200 176.946 -1.746 RESID 44 (N): CA 52.600 52.600 55.628 -3.028 RESID 44 (N): CB 41.059 41.059 38.282 2.777 RESID 44 (N): H 8.163 8.163 8.392 -0.229 RESID 45 (G): N 109.680 109.680 107.912 1.768 RESID 45 (G): C 175.200 175.200 175.573 -0.373 RESID 45 (G): CA 48.200 48.200 46.418 1.782 RESID 45 (G): H 8.094 8.094 7.899 0.195 RESID 46 (R): N 121.367 121.367 120.764 0.603 RESID 46 (R): HA 3.889 3.889 4.384 -0.495 RESID 46 (R): C 178.091 178.091 178.180 -0.089 RESID 46 (R): CA 60.870 60.870 60.078 0.792 RESID 46 (R): CB 29.283 29.283 30.165 -0.882 RESID 46 (R): H 8.893 8.893 7.695 1.198 RESID 47 (T): N 116.630 116.630 116.734 -0.104 RESID 47 (T): HA 3.668 3.668 4.038 -0.370 RESID 47 (T): C 176.060 176.060 176.904 -0.844 RESID 47 (T): CA 66.345 66.345 67.025 -0.680 RESID 47 (T): CB 67.794 67.794 68.380 -0.586 RESID 47 (T): H 7.397 7.397 7.507 -0.110 RESID 48 (Y): N 120.826 120.826 120.127 0.699 RESID 48 (Y): HA 4.413 4.413 4.250 0.163 RESID 48 (Y): C 180.279 180.279 178.266 2.013 RESID 48 (Y): CA 57.920 57.920 59.606 -1.686 RESID 48 (Y): CB 35.100 35.100 36.917 -1.817 RESID 48 (Y): H 7.529 7.529 7.520 0.009 RESID 49 (L): N 120.670 120.670 121.184 -0.514 RESID 49 (L): HA 4.063 4.063 4.147 -0.084 RESID 49 (L): C 178.091 178.091 179.080 -0.989 RESID 49 (L): CA 58.259 58.259 57.703 0.556 RESID 49 (L): CB 42.259 42.259 42.021 0.238 RESID 49 (L): H 8.847 8.847 8.358 0.489 RESID 50 (K): N 119.596 119.596 119.766 -0.170 RESID 50 (K): HA 3.770 3.770 3.836 -0.066 RESID 50 (K): C 179.263 179.263 179.109 0.154 RESID 50 (K): CA 60.637 60.637 59.732 0.905 RESID 50 (K): CB 31.998 31.998 32.330 -0.332 RESID 50 (K): H 8.001 8.001 7.960 0.041 RESID 51 (Y): N 118.606 118.606 118.348 0.258 RESID 51 (Y): HA 4.299 4.299 4.303 -0.004 RESID 51 (Y): C 179.107 179.107 178.061 1.046 RESID 51 (Y): CA 60.238 60.238 61.283 -1.045 RESID 51 (Y): CB 37.337 37.337 38.774 -1.437 RESID 51 (Y): H 8.274 8.274 8.345 -0.071 RESID 52 (S): N 117.699 117.699 116.874 0.825 RESID 52 (S): HA 4.227 4.227 4.205 0.022 RESID 52 (S): C 175.669 175.669 176.630 -0.961 RESID 52 (S): CA 63.312 63.312 62.265 1.047 RESID 52 (S): CB 63.520 63.520 63.195 0.325 RESID 52 (S): H 8.303 8.303 7.998 0.305 RESID 53 (I): N 121.571 121.571 123.659 -2.088 RESID 53 (I): HA 3.281 3.281 3.487 -0.206 RESID 53 (I): C 176.685 176.685 177.516 -0.831 RESID 53 (I): CA 66.039 66.039 65.436 0.603 RESID 53 (I): CB 37.522 37.522 37.349 0.173 RESID 53 (I): H 8.543 8.543 8.278 0.265 RESID 54 (K): N 117.799 117.799 119.664 -1.865 RESID 54 (K): HA 3.877 3.877 3.845 0.032 RESID 54 (K): C 179.107 179.107 178.847 0.260 RESID 54 (K): CA 59.852 59.852 59.709 0.143 RESID 54 (K): CB 32.014 32.014 32.280 -0.266 RESID 54 (K): H 7.572 7.572 7.887 -0.315 RESID 55 (A): N 121.284 121.284 121.578 -0.294 RESID 55 (A): HA 4.115 4.115 4.178 -0.063 RESID 55 (A): C 180.201 180.201 180.014 0.187 RESID 55 (A): CA 54.997 54.997 54.892 0.105 RESID 55 (A): CB 17.920 17.920 18.376 -0.456 RESID 55 (A): H 7.669 7.669 7.823 -0.154 RESID 56 (L): N 119.236 119.236 118.561 0.675 RESID 56 (L): HA 4.420 4.420 4.084 0.336 RESID 56 (L): C 179.966 179.966 178.689 1.277 RESID 56 (L): CA 56.094 56.094 57.209 -1.115 RESID 56 (L): CB 42.361 42.361 41.703 0.658 RESID 56 (L): H 8.302 8.302 7.919 0.383 RESID 57 (V): N 122.357 122.357 119.909 2.448 RESID 57 (V): HA 4.367 4.367 4.011 0.356 RESID 57 (V): C 180.669 180.669 178.686 1.983 RESID 57 (V): CA 65.106 65.106 66.035 -0.929 RESID 57 (V): CB 32.006 32.006 31.562 0.444 RESID 57 (V): H 8.555 8.555 8.156 0.399 RESID 58 (Q): N 120.472 120.472 118.757 1.715 RESID 58 (Q): HA 4.125 4.125 4.062 0.063 RESID 58 (Q): C 177.154 177.154 176.999 0.155 RESID 58 (Q): CA 58.820 58.820 58.626 0.194 RESID 58 (Q): CB 28.200 28.200 28.716 -0.516 RESID 58 (Q): H 8.078 8.078 7.803 0.275 RESID 59 (N): N 114.176 114.176 115.539 -1.363 RESID 59 (N): HA 4.879 4.879 4.828 0.051 RESID 59 (N): C 175.122 175.122 174.797 0.325 RESID 59 (N): CA 51.580 51.580 53.405 -1.825 RESID 59 (N): CB 37.696 37.696 38.907 -1.211 RESID 59 (N): H 7.704 7.704 7.803 -0.099 RESID 60 (D): N 113.376 113.376 115.039 -1.663 RESID 60 (D): HA 4.463 4.463 4.318 0.145 RESID 60 (D): C 175.279 175.279 175.924 -0.645 RESID 60 (D): CA 56.072 56.072 55.844 0.228 RESID 60 (D): CB 39.909 39.909 38.546 1.363 RESID 60 (D): H 7.900 7.900 7.694 0.206 RESID 61 (T): N 117.382 117.382 111.642 5.740 RESID 61 (T): HA 4.097 4.097 4.214 -0.117 RESID 61 (T): C 174.966 174.966 174.093 0.873 RESID 61 (T): CA 67.141 67.141 65.397 1.744 RESID 61 (T): CB 68.143 68.143 69.980 -1.837 RESID 61 (T): H 8.776 8.776 8.281 0.495 RESID 62 (L): N 118.406 118.406 119.724 -1.318 RESID 62 (L): HA 5.163 5.163 4.987 0.176 RESID 62 (L): C 175.122 175.122 175.543 -0.421 RESID 62 (L): CA 51.841 51.841 53.477 -1.636 RESID 62 (L): CB 45.465 45.465 45.631 -0.166 RESID 62 (L): H 7.653 7.653 7.609 0.044 RESID 63 (L): N 119.075 119.075 121.171 -2.096 RESID 63 (L): HA 4.650 4.650 4.783 -0.133 RESID 63 (L): C 175.904 175.904 175.690 0.214 RESID 63 (L): CA 53.024 53.024 53.783 -0.759 RESID 63 (L): CB 44.041 44.041 43.934 0.107 RESID 63 (L): H 9.145 9.145 8.824 0.321 RESID 64 (Q): N 123.978 123.978 125.197 -1.219 RESID 64 (Q): HA 4.576 4.576 4.577 -0.001 RESID 64 (Q): C 175.435 175.435 175.015 0.420 RESID 64 (Q): CA 55.026 55.026 56.036 -1.010 RESID 64 (Q): CB 29.256 29.256 29.096 0.160 RESID 64 (Q): H 8.995 8.995 8.801 0.194 RESID 65 (V): N 126.750 126.750 130.114 -3.364 RESID 65 (V): HA 4.025 4.025 4.298 -0.273 RESID 65 (V): C 175.747 175.747 174.116 1.631 RESID 65 (V): CA 61.920 61.920 61.055 0.865 RESID 65 (V): CB 32.502 32.502 31.481 1.021 RESID 65 (V): H 8.520 8.520 8.816 -0.296 RESID 66 (K): N 124.150 124.150 127.001 -2.851 RESID 66 (K): HA 4.212 4.212 4.433 -0.221 RESID 66 (K): C 176.607 176.607 177.942 -1.335 RESID 66 (K): CA 56.776 56.776 55.536 1.240 RESID 66 (K): CB 33.019 33.019 33.497 -0.478 RESID 66 (K): H 8.311 8.311 8.394 -0.083 RESID 67 (G): N 109.952 109.952 109.598 0.354 RESID 67 (G): C 173.716 173.716 174.591 -0.875 RESID 67 (G): CA 44.902 44.902 45.580 -0.678 RESID 67 (G): H 8.401 8.401 8.668 -0.267 RESID 68 (T): N 111.619 111.619 118.941 -7.322 RESID 68 (T): HA 4.399 4.399 4.314 0.085 RESID 68 (T): C 175.279 175.279 176.044 -0.765 RESID 68 (T): CA 61.243 61.243 61.994 -0.751 RESID 68 (T): CB 69.860 69.860 70.138 -0.278 RESID 68 (T): H 8.032 8.032 7.750 0.282 RESID 69 (G): N 111.951 111.951 113.894 -1.943 RESID 69 (G): C 174.572 174.572 173.261 1.311 RESID 69 (G): CA 45.580 45.580 45.417 0.163 RESID 69 (G): H 8.581 8.581 8.623 -0.042 RESID 70 (A): HA 4.302 4.302 4.248 0.054 RESID 70 (A): C 177.774 177.774 175.714 2.060 RESID 70 (A): CA 53.061 53.061 52.278 0.783 RESID 70 (A): CB 18.921 18.921 20.411 -1.490 RESID 71 (N): N 115.782 115.782 119.714 -3.932 RESID 71 (N): HA 4.880 4.880 4.757 0.123 RESID 71 (N): C 174.966 174.966 174.544 0.422 RESID 71 (N): CA 52.744 52.744 53.824 -1.080 RESID 71 (N): CB 39.217 39.217 40.052 -0.835 RESID 71 (N): H 8.151 8.151 8.041 0.110 RESID 72 (G): N 107.783 107.783 112.346 -4.563 RESID 72 (G): C 172.700 172.700 173.740 -1.040 RESID 72 (G): CA 44.902 44.902 45.059 -0.157 RESID 72 (G): H 8.051 8.051 8.579 -0.528 RESID 73 (S): N 114.063 114.063 116.721 -2.658 RESID 73 (S): HA 4.484 4.484 4.428 0.056 RESID 73 (S): C 172.480 172.480 172.678 -0.198 RESID 73 (S): CA 56.717 56.717 58.365 -1.648 RESID 73 (S): CB 65.043 65.043 64.519 0.524 RESID 73 (S): H 7.761 7.761 7.895 -0.134 RESID 74 (F): N 119.449 119.449 121.035 -1.586 RESID 74 (F): HA 5.482 5.482 5.612 -0.130 RESID 74 (F): C 174.185 174.185 174.927 -0.742 RESID 74 (F): CA 57.461 57.461 56.341 1.120 RESID 74 (F): CB 43.011 43.011 43.281 -0.270 RESID 74 (F): H 8.489 8.489 8.543 -0.054 RESID 75 (K): N 119.294 119.294 120.564 -1.270 RESID 75 (K): HA 4.959 4.959 4.874 0.085 RESID 75 (K): C 175.669 175.669 174.663 1.006 RESID 75 (K): CA 53.404 53.404 54.261 -0.857 RESID 75 (K): CB 37.239 37.239 35.991 1.248 RESID 75 (K): H 8.894 8.894 8.365 0.529 RESID 76 (L): N 121.201 121.201 121.756 -0.555 RESID 76 (L): HA 4.372 4.372 4.282 0.091 RESID 76 (L): C 177.075 177.075 177.554 -0.479 RESID 76 (L): CA 55.778 55.778 55.800 -0.022 RESID 76 (L): CB 41.641 41.641 42.464 -0.823 RESID 76 (L): H 9.023 9.023 8.692 0.331 RESID 77 (N): N 120.222 120.222 120.478 -0.256 RESID 77 (N): HA 4.673 4.673 4.751 -0.078 RESID 77 (N): C 175.669 175.669 175.662 0.007 RESID 77 (N): CA 51.802 51.802 51.979 -0.177 RESID 77 (N): CB 37.863 37.863 38.499 -0.636 RESID 77 (N): H 8.333 8.333 8.608 -0.275 RESID 78 (R): N 125.225 125.225 119.615 5.610 RESID 78 (R): HA 4.213 4.213 3.855 0.358 RESID 78 (R): C 176.607 176.607 175.222 1.385 RESID 78 (R): CA 57.376 57.376 59.097 -1.721 RESID 78 (R): CB 30.041 30.041 28.901 1.140 RESID 78 (R): H 8.373 8.373 8.450 -0.077 RESID 79 (K): N 119.831 119.831 118.429 1.402 RESID 79 (K): HA 4.205 4.205 4.431 -0.226 RESID 79 (K): C 177.075 177.075 177.856 -0.781 RESID 79 (K): CA 57.143 57.143 55.914 1.228 RESID 79 (K): CB 32.341 32.341 33.465 -1.124 RESID 79 (K): H 8.095 8.095 8.095 0.000 RESID 80 (K): N 119.767 119.767 122.163 -2.396 RESID 80 (K): HA 4.304 4.304 4.026 0.278 RESID 80 (K): C 176.607 176.607 177.735 -1.128 RESID 80 (K): CA 56.085 56.085 58.646 -2.561 RESID 80 (K): CB 33.017 33.017 31.903 1.114 RESID 80 (K): H 7.671 7.671 7.879 -0.208 RESID 81 (L): N 121.868 121.868 119.104 2.764 RESID 81 (L): HA 4.357 4.357 4.014 0.343 RESID 81 (L): C 177.214 177.214 177.989 -0.775 RESID 81 (L): CA 55.371 55.371 57.367 -1.996 RESID 81 (L): CB 42.487 42.487 42.167 0.320 RESID 81 (L): H 7.996 7.996 8.102 -0.106 RESID 82 (E): N 120.499 120.499 116.189 4.310 RESID 82 (E): HA 4.342 4.342 3.918 0.424 RESID 82 (E): C 175.875 175.875 177.087 -1.212 RESID 82 (E): CA 56.331 56.331 58.089 -1.758 RESID 82 (E): CB 30.322 30.322 28.003 2.319 RESID 82 (E): H 8.262 8.262 8.162 0.100 N HA C CA CB H RESID 4 (Q): 5.781 0.345 -0.394 -2.146 1.358 0.103 RESID 5 (P): ----- -0.374 ----- 1.063 1.581 ----- RESID 6 (G): ----- ----- 1.052 1.604 ----- ----- RESID 7 (K): -4.423 0.038 2.217 0.715 -0.236 -0.103 RESID 8 (Y): -1.399 -0.377 -0.312 2.066 0.047 0.059 RESID 9 (S): 1.856 0.073 -0.726 0.050 -0.575 0.259 RESID 10 (Q): 0.846 -0.084 -0.736 0.758 -0.479 0.146 RESID 11 (L): -1.915 0.221 1.647 -0.214 0.006 -0.096 RESID 12 (V): 3.731 -0.161 -1.220 1.359 -0.232 0.484 RESID 13 (V): -1.552 -0.140 -0.486 0.728 0.437 -0.012 RESID 14 (E): -1.904 0.015 0.335 -0.666 -0.031 0.517 RESID 15 (T): -0.489 -0.195 -0.680 0.206 -0.874 0.322 RESID 16 (I): 0.178 -0.347 1.553 2.216 0.509 0.357 RESID 17 (R): 0.358 -0.063 0.024 0.412 0.171 0.792 RESID 18 (R): 1.026 -0.139 0.315 0.839 0.127 0.170 RESID 19 (L): 1.845 -0.286 1.451 1.523 -0.148 0.397 RESID 20 (G): -1.785 ----- 0.768 1.948 ----- -0.541 RESID 21 (E): 0.646 0.132 2.732 0.341 0.293 0.698 RESID 22 (R): ----- -0.471 -0.377 2.818 -0.689 ----- RESID 23 (N): -1.890 0.298 -0.882 -1.411 -1.683 0.301 RESID 24 (G): -3.411 ----- -0.991 0.147 ----- -0.818 RESID 25 (S): -4.543 0.636 -0.962 -0.413 2.373 0.237 RESID 26 (S): -1.802 0.564 -1.419 -2.162 1.817 -0.190 RESID 27 (L): -5.405 -0.122 -0.142 0.618 -1.110 1.097 RESID 28 (A): -0.057 0.111 0.738 0.614 0.207 -0.055 RESID 29 (K): 0.088 -0.109 0.149 0.771 0.381 0.227 RESID 30 (I): -0.921 -0.165 -0.027 -0.180 0.512 0.196 RESID 31 (Y): -1.366 -0.034 -1.896 -1.352 -0.445 0.905 RESID 32 (T): -0.741 -0.582 -0.440 0.840 0.056 0.198 RESID 33 (E): -1.096 -0.183 0.461 -0.907 0.465 -0.187 RESID 34 (A): 2.084 -0.122 -0.974 0.483 0.090 1.210 RESID 35 (K): -3.508 -0.969 -1.135 -0.924 -0.922 -0.106 RESID 36 (K): -1.367 -0.260 1.233 0.374 0.558 -0.454 RESID 37 (V): 0.286 -0.133 1.396 1.812 0.506 0.274 RESID 38 (P): ----- -0.021 -0.092 0.623 -0.054 ----- RESID 39 (W): -6.118 0.006 0.446 -1.505 0.114 -0.997 RESID 40 (F): 2.412 -0.476 -0.046 1.617 0.022 0.193 RESID 41 (D): 3.504 -0.061 0.066 0.323 -1.803 -0.739 RESID 42 (Q): 2.123 -0.265 1.307 0.629 -1.147 0.262 RESID 43 (Q): -1.182 -0.059 -0.937 0.988 -1.100 0.069 RESID 44 (N): -3.761 0.483 -1.746 -3.028 2.777 -0.229 RESID 45 (G): 1.768 ----- -0.373 1.782 ----- 0.195 RESID 46 (R): 0.603 -0.495 -0.089 0.792 -0.882 1.198 RESID 47 (T): -0.104 -0.370 -0.844 -0.680 -0.586 -0.110 RESID 48 (Y): 0.699 0.163 2.013 -1.686 -1.817 0.009 RESID 49 (L): -0.514 -0.084 -0.989 0.556 0.238 0.489 RESID 50 (K): -0.170 -0.066 0.154 0.905 -0.332 0.041 RESID 51 (Y): 0.258 -0.004 1.046 -1.045 -1.437 -0.071 RESID 52 (S): 0.825 0.022 -0.961 1.047 0.325 0.305 RESID 53 (I): -2.088 -0.206 -0.831 0.603 0.173 0.265 RESID 54 (K): -1.865 0.032 0.260 0.143 -0.266 -0.315 RESID 55 (A): -0.294 -0.063 0.187 0.105 -0.456 -0.154 RESID 56 (L): 0.675 0.336 1.277 -1.115 0.658 0.383 RESID 57 (V): 2.448 0.356 1.983 -0.929 0.444 0.399 RESID 58 (Q): 1.715 0.063 0.155 0.194 -0.516 0.275 RESID 59 (N): -1.363 0.051 0.325 -1.825 -1.211 -0.099 RESID 60 (D): -1.663 0.145 -0.645 0.228 1.363 0.206 RESID 61 (T): 5.740 -0.117 0.873 1.744 -1.837 0.495 RESID 62 (L): -1.318 0.176 -0.421 -1.636 -0.166 0.044 RESID 63 (L): -2.096 -0.133 0.214 -0.759 0.107 0.321 RESID 64 (Q): -1.219 -0.001 0.420 -1.010 0.160 0.194 RESID 65 (V): -3.364 -0.273 1.631 0.865 1.021 -0.296 RESID 66 (K): -2.851 -0.221 -1.335 1.240 -0.478 -0.083 RESID 67 (G): 0.354 ----- -0.875 -0.678 ----- -0.267 RESID 68 (T): -7.322 0.085 -0.765 -0.751 -0.278 0.282 RESID 69 (G): -1.943 ----- 1.311 0.163 ----- -0.042 RESID 70 (A): ----- 0.054 2.060 0.783 -1.490 ----- RESID 71 (N): -3.932 0.123 0.422 -1.080 -0.835 0.110 RESID 72 (G): -4.563 ----- -1.040 -0.157 ----- -0.528 RESID 73 (S): -2.658 0.056 -0.198 -1.648 0.524 -0.134 RESID 74 (F): -1.586 -0.130 -0.742 1.120 -0.270 -0.054 RESID 75 (K): -1.270 0.085 1.006 -0.857 1.248 0.529 RESID 76 (L): -0.555 0.091 -0.479 -0.022 -0.823 0.331 RESID 77 (N): -0.256 -0.078 0.007 -0.177 -0.636 -0.275 RESID 78 (R): 5.610 0.358 1.385 -1.721 1.140 -0.077 RESID 79 (K): 1.402 -0.226 -0.781 1.228 -1.124 0.000 RESID 80 (K): -2.396 0.278 -1.128 -2.561 1.114 -0.208 RESID 81 (L): 2.764 0.343 -0.775 -1.996 0.320 -0.106 RESID 82 (E): 4.310 0.424 -1.212 -1.758 2.319 0.100 DATA CS_STAT_INFO N RMS: 2.640 ppm Count: 74 Average Difference: 0.542 +/- 2.602 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 87 Average Difference: -0.000 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 1.026 ppm Count: 79 Average Difference: -0.036 +/- 1.032 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 80 Average Difference: -0.029 +/- 1.236 ppm DATA CS_STAT_INFO CB RMS: 0.977 ppm Count: 73 Average Difference: 0.042 +/- 0.983 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 74 Average Difference: -0.112 +/- 0.405 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.270 4.270 4.667 -0.397 RESID 3 (M): C 175.362 175.362 175.418 -0.056 RESID 3 (M): CA 55.318 55.318 54.901 0.417 RESID 3 (M): CB 32.724 32.724 33.497 -0.773 RESID 4 (Q): N 122.983 122.983 123.414 -0.431 RESID 4 (Q): HA 4.563 4.563 4.585 -0.022 RESID 4 (Q): C 173.835 173.835 174.772 -0.937 RESID 4 (Q): CA 53.521 53.521 53.834 -0.313 RESID 4 (Q): CB 28.765 28.765 28.810 -0.045 RESID 4 (Q): H 8.267 8.267 8.459 -0.192 RESID 5 (P): HA 3.968 3.968 4.245 -0.277 RESID 5 (P): CA 63.992 63.992 63.391 0.602 RESID 5 (P): CB 31.696 31.696 30.679 1.017 RESID 6 (G): C 175.512 175.512 174.491 1.021 RESID 6 (G): CA 46.036 46.036 45.248 0.787 RESID 7 (K): N 121.187 121.187 120.447 0.740 RESID 7 (K): HA 4.152 4.152 4.002 0.150 RESID 7 (K): C 179.107 179.107 177.083 2.024 RESID 7 (K): CA 57.955 57.955 57.819 0.136 RESID 7 (K): CB 31.641 31.641 32.070 -0.429 RESID 7 (K): H 7.788 7.788 8.608 -0.820 RESID 8 (Y): N 119.428 119.428 119.173 0.255 RESID 8 (Y): HA 4.302 4.302 4.583 -0.281 RESID 8 (Y): C 177.544 177.544 178.007 -0.463 RESID 8 (Y): CA 63.600 63.600 61.384 2.216 RESID 8 (Y): CB 38.170 38.170 38.395 -0.225 RESID 8 (Y): H 8.197 8.197 8.246 -0.049 RESID 9 (S): N 116.845 116.845 115.233 1.612 RESID 9 (S): HA 4.241 4.241 4.222 0.019 RESID 9 (S): C 175.982 175.982 177.067 -1.085 RESID 9 (S): CA 62.258 62.258 61.721 0.537 RESID 9 (S): CB 62.254 62.254 62.682 -0.428 RESID 9 (S): H 8.279 8.279 7.914 0.365 RESID 10 (Q): N 120.862 120.862 121.402 -0.540 RESID 10 (Q): HA 4.086 4.086 4.175 -0.089 RESID 10 (Q): C 177.779 177.779 178.644 -0.865 RESID 10 (Q): CA 58.742 58.742 57.971 0.771 RESID 10 (Q): CB 27.900 27.900 28.104 -0.204 RESID 10 (Q): H 7.765 7.765 8.023 -0.258 RESID 11 (L): N 119.752 119.752 121.806 -2.054 RESID 11 (L): HA 4.394 4.394 4.207 0.187 RESID 11 (L): C 180.357 180.357 178.966 1.391 RESID 11 (L): CA 57.715 57.715 57.728 -0.014 RESID 11 (L): CB 41.938 41.938 41.876 0.062 RESID 11 (L): H 7.805 7.805 7.942 -0.137 RESID 12 (V): N 122.619 122.619 118.783 3.836 RESID 12 (V): HA 3.331 3.331 3.594 -0.263 RESID 12 (V): C 176.841 176.841 178.139 -1.298 RESID 12 (V): CA 68.417 68.417 67.414 1.003 RESID 12 (V): CB 31.319 31.319 31.311 0.009 RESID 12 (V): H 8.355 8.355 7.913 0.442 RESID 13 (V): N 118.472 118.472 119.928 -1.456 RESID 13 (V): HA 3.394 3.394 3.588 -0.194 RESID 13 (V): C 177.622 177.622 178.147 -0.525 RESID 13 (V): CA 67.767 67.767 67.409 0.358 RESID 13 (V): CB 31.904 31.904 31.494 0.410 RESID 13 (V): H 7.636 7.636 7.720 -0.084 RESID 14 (E): N 117.137 117.137 118.703 -1.566 RESID 14 (E): HA 4.074 4.074 4.072 0.002 RESID 14 (E): C 179.576 179.576 179.257 0.319 RESID 14 (E): CA 58.829 58.829 59.446 -0.617 RESID 14 (E): CB 29.400 29.400 29.337 0.063 RESID 14 (E): H 8.642 8.642 8.057 0.585 RESID 15 (T): N 116.678 116.678 117.561 -0.883 RESID 15 (T): HA 3.859 3.859 4.116 -0.257 RESID 15 (T): C 175.669 175.669 176.513 -0.844 RESID 15 (T): CA 67.743 67.743 67.166 0.577 RESID 15 (T): CB 67.761 67.761 68.628 -0.867 RESID 15 (T): H 8.354 8.354 8.045 0.309 RESID 16 (I): N 121.241 121.241 121.583 -0.342 RESID 16 (I): HA 3.504 3.504 3.781 -0.277 RESID 16 (I): C 179.576 179.576 177.248 2.328 RESID 16 (I): CA 66.854 66.854 64.966 1.888 RESID 16 (I): CB 38.208 38.208 37.573 0.635 RESID 16 (I): H 8.342 8.342 8.121 0.221 RESID 17 (R): N 120.540 120.540 120.676 -0.136 RESID 17 (R): HA 3.982 3.982 3.994 -0.012 RESID 17 (R): C 178.482 178.482 178.091 0.391 RESID 17 (R): CA 59.527 59.527 59.402 0.125 RESID 17 (R): CB 30.302 30.302 30.401 -0.100 RESID 17 (R): H 8.496 8.496 7.933 0.563 RESID 18 (R): N 118.955 118.955 117.722 1.233 RESID 18 (R): HA 3.990 3.990 4.152 -0.162 RESID 18 (R): C 178.794 178.794 178.158 0.636 RESID 18 (R): CA 59.015 59.015 58.300 0.715 RESID 18 (R): CB 30.111 30.111 29.762 0.348 RESID 18 (R): H 8.257 8.257 7.997 0.260 RESID 19 (L): N 118.486 118.486 117.672 0.814 RESID 19 (L): HA 4.053 4.053 4.337 -0.284 RESID 19 (L): C 179.419 179.419 177.510 1.909 RESID 19 (L): CA 57.102 57.102 55.328 1.774 RESID 19 (L): CB 42.296 42.296 42.461 -0.165 RESID 19 (L): H 8.179 8.179 7.461 0.718 RESID 20 (G): N 104.303 104.303 106.747 -2.444 RESID 20 (G): C 175.200 175.200 174.450 0.750 RESID 20 (G): CA 47.485 47.485 45.466 2.019 RESID 20 (G): H 7.520 7.520 7.780 -0.260 RESID 21 (E): N 118.725 118.725 119.335 -0.610 RESID 21 (E): HA 4.220 4.220 4.258 -0.039 RESID 21 (E): C 179.280 179.280 176.770 2.510 RESID 21 (E): CA 57.569 57.569 57.321 0.248 RESID 21 (E): CB 29.980 29.980 30.486 -0.506 RESID 21 (E): H 8.674 8.674 7.475 1.199 RESID 22 (R): HA 4.005 4.005 4.574 -0.569 RESID 22 (R): C 177.150 177.150 177.775 -0.625 RESID 22 (R): CA 59.467 59.467 57.170 2.297 RESID 22 (R): CB 29.953 29.953 31.051 -1.098 RESID 23 (N): N 114.707 114.707 117.406 -2.699 RESID 23 (N): HA 4.998 4.998 4.758 0.240 RESID 23 (N): C 174.888 174.888 175.795 -0.907 RESID 23 (N): CA 51.900 51.900 53.324 -1.424 RESID 23 (N): CB 38.504 38.504 40.274 -1.770 RESID 23 (N): H 8.662 8.662 8.238 0.424 RESID 24 (G): N 104.147 104.147 108.304 -4.157 RESID 24 (G): C 172.075 172.075 173.075 -1.000 RESID 24 (G): CA 44.700 44.700 44.762 -0.062 RESID 24 (G): H 7.130 7.130 8.214 -1.084 RESID 25 (S): N 113.134 113.134 117.711 -4.577 RESID 25 (S): HA 5.329 5.329 4.757 0.572 RESID 25 (S): C 173.716 173.716 175.238 -1.522 RESID 25 (S): CA 57.259 57.259 56.367 0.892 RESID 25 (S): CB 66.600 66.600 64.846 1.754 RESID 25 (S): H 8.661 8.661 8.410 0.251 RESID 26 (S): N 121.159 121.159 121.960 -0.801 RESID 26 (S): HA 4.962 4.962 4.219 0.743 RESID 26 (S): C 174.732 174.732 175.803 -1.071 RESID 26 (S): CA 56.600 56.600 58.981 -2.381 RESID 26 (S): CB 65.369 65.369 63.800 1.569 RESID 26 (S): H 8.841 8.841 8.998 -0.157 RESID 27 (L): N 121.372 121.372 127.689 -6.317 RESID 27 (L): HA 4.105 4.105 4.320 -0.215 RESID 27 (L): C 177.935 177.935 177.757 0.178 RESID 27 (L): CA 58.827 58.827 57.875 0.952 RESID 27 (L): CB 40.941 40.941 41.965 -1.024 RESID 27 (L): H 9.303 9.303 8.456 0.847 RESID 28 (A): N 119.606 119.606 120.862 -1.256 RESID 28 (A): HA 4.162 4.162 4.045 0.117 RESID 28 (A): C 180.279 180.279 179.315 0.964 RESID 28 (A): CA 55.725 55.725 55.579 0.146 RESID 28 (A): CB 18.247 18.247 18.029 0.218 RESID 28 (A): H 8.509 8.509 7.704 0.805 RESID 29 (K): N 120.138 120.138 118.746 1.392 RESID 29 (K): HA 4.129 4.129 4.157 -0.028 RESID 29 (K): C 178.950 178.950 178.595 0.355 RESID 29 (K): CA 58.585 58.585 57.994 0.591 RESID 29 (K): CB 32.483 32.483 31.979 0.505 RESID 29 (K): H 7.873 7.873 7.854 0.019 RESID 30 (I): N 119.535 119.535 120.242 -0.707 RESID 30 (I): HA 3.505 3.505 3.676 -0.171 RESID 30 (I): C 177.466 177.466 177.455 0.011 RESID 30 (I): CA 65.361 65.361 65.566 -0.205 RESID 30 (I): CB 38.622 38.622 38.199 0.423 RESID 30 (I): H 8.505 8.505 8.429 0.076 RESID 31 (Y): N 119.439 119.439 120.813 -1.374 RESID 31 (Y): HA 3.968 3.968 4.006 -0.038 RESID 31 (Y): C 175.513 175.513 177.477 -1.964 RESID 31 (Y): CA 60.900 60.900 62.131 -1.231 RESID 31 (Y): CB 37.939 37.939 38.389 -0.450 RESID 31 (Y): H 9.231 9.231 8.218 1.013 RESID 32 (T): N 113.378 113.378 114.167 -0.789 RESID 32 (T): HA 3.314 3.314 3.911 -0.597 RESID 32 (T): C 175.435 175.435 175.672 -0.237 RESID 32 (T): CA 66.900 66.900 66.466 0.435 RESID 32 (T): CB 68.631 68.631 68.663 -0.032 RESID 32 (T): H 7.936 7.936 7.911 0.025 RESID 33 (E): N 117.565 117.565 118.256 -0.691 RESID 33 (E): HA 4.050 4.050 4.225 -0.175 RESID 33 (E): C 178.716 178.716 178.349 0.367 RESID 33 (E): CA 57.200 57.200 58.211 -1.011 RESID 33 (E): CB 29.963 29.963 29.535 0.428 RESID 33 (E): H 7.359 7.359 7.529 -0.170 RESID 34 (A): N 124.323 124.323 121.934 2.389 RESID 34 (A): HA 3.629 3.629 3.799 -0.170 RESID 34 (A): C 177.232 177.232 178.250 -1.018 RESID 34 (A): CA 54.654 54.654 54.056 0.598 RESID 34 (A): CB 18.291 18.291 18.256 0.035 RESID 34 (A): H 8.940 8.940 7.674 1.266 RESID 35 (K): N 110.920 110.920 114.449 -3.529 RESID 35 (K): HA 2.779 2.779 3.783 -1.004 RESID 35 (K): C 176.060 176.060 177.357 -1.297 RESID 35 (K): CA 56.704 56.704 57.702 -0.998 RESID 35 (K): CB 30.798 30.798 31.810 -1.012 RESID 35 (K): H 7.277 7.277 7.498 -0.221 RESID 36 (K): N 116.850 116.850 118.484 -1.634 RESID 36 (K): HA 3.920 3.920 4.301 -0.381 RESID 36 (K): C 177.544 177.544 176.017 1.527 RESID 36 (K): CA 56.783 56.783 55.986 0.797 RESID 36 (K): CB 33.044 33.044 32.517 0.527 RESID 36 (K): H 6.808 6.808 7.247 -0.439 RESID 37 (V): N 120.331 120.331 120.879 -0.548 RESID 37 (V): HA 4.144 4.144 4.207 -0.063 RESID 37 (V): C 177.134 177.134 175.553 1.581 RESID 37 (V): CA 60.228 60.228 59.032 1.196 RESID 37 (V): CB 31.061 31.061 31.044 0.017 RESID 37 (V): H 7.413 7.413 7.231 0.182 RESID 38 (P): HA 4.306 4.306 4.351 -0.045 RESID 38 (P): C 176.763 176.763 176.511 0.252 RESID 38 (P): CA 65.420 65.420 64.661 0.759 RESID 38 (P): CB 31.961 31.961 32.050 -0.089 RESID 39 (W): N 110.211 110.211 116.535 -6.324 RESID 39 (W): HA 4.724 4.724 4.735 -0.011 RESID 39 (W): C 176.216 176.216 175.608 0.608 RESID 39 (W): CA 53.500 53.500 54.776 -1.276 RESID 39 (W): CB 28.927 28.927 29.008 -0.081 RESID 39 (W): H 6.356 6.356 7.334 -0.978 RESID 40 (F): N 124.624 124.624 123.191 1.433 RESID 40 (F): HA 3.696 3.696 4.167 -0.471 RESID 40 (F): C 174.966 174.966 174.807 0.159 RESID 40 (F): CA 60.208 60.208 58.336 1.872 RESID 40 (F): CB 39.778 39.778 39.482 0.296 RESID 40 (F): H 7.282 7.282 7.002 0.280 RESID 41 (D): N 127.204 127.204 126.825 0.379 RESID 41 (D): HA 4.642 4.642 4.695 -0.053 RESID 41 (D): C 175.904 175.904 176.622 -0.718 RESID 41 (D): CA 53.329 53.329 53.166 0.163 RESID 41 (D): CB 41.280 41.280 43.108 -1.828 RESID 41 (D): H 7.038 7.038 8.169 -1.131 RESID 42 (Q): N 125.531 125.531 123.149 2.382 RESID 42 (Q): HA 4.177 4.177 4.416 -0.239 RESID 42 (Q): C 178.169 178.169 177.144 1.025 RESID 42 (Q): CA 57.959 57.959 57.266 0.693 RESID 42 (Q): CB 27.522 27.522 28.895 -1.373 RESID 42 (Q): H 9.072 9.072 8.801 0.271 RESID 43 (Q): N 118.221 118.221 119.298 -1.077 RESID 43 (Q): HA 4.327 4.327 4.291 0.036 RESID 43 (Q): C 177.154 177.154 177.748 -0.594 RESID 43 (Q): CA 58.141 58.141 57.581 0.560 RESID 43 (Q): CB 29.254 29.254 29.237 0.017 RESID 43 (Q): H 8.356 8.356 7.790 0.566 RESID 44 (N): N 115.402 115.402 116.985 -1.583 RESID 44 (N): HA 4.731 4.731 4.426 0.305 RESID 44 (N): C 175.200 175.200 176.799 -1.599 RESID 44 (N): CA 52.600 52.600 54.319 -1.719 RESID 44 (N): CB 41.059 41.059 38.533 2.526 RESID 44 (N): H 8.163 8.163 8.294 -0.131 RESID 45 (G): N 109.680 109.680 108.800 0.880 RESID 45 (G): C 175.200 175.200 175.868 -0.668 RESID 45 (G): CA 48.200 48.200 46.352 1.848 RESID 45 (G): H 8.094 8.094 8.079 0.015 RESID 46 (R): N 121.367 121.367 120.572 0.795 RESID 46 (R): HA 3.889 3.889 4.492 -0.603 RESID 46 (R): C 178.091 178.091 178.026 0.065 RESID 46 (R): CA 60.870 60.870 59.602 1.268 RESID 46 (R): CB 29.283 29.283 29.695 -0.412 RESID 46 (R): H 8.893 8.893 8.032 0.861 RESID 47 (T): N 116.630 116.630 116.423 0.207 RESID 47 (T): HA 3.668 3.668 4.178 -0.510 RESID 47 (T): C 176.060 176.060 177.109 -1.049 RESID 47 (T): CA 66.345 66.345 66.892 -0.547 RESID 47 (T): CB 67.794 67.794 68.290 -0.496 RESID 47 (T): H 7.397 7.397 7.635 -0.238 RESID 48 (Y): N 120.826 120.826 120.891 -0.065 RESID 48 (Y): HA 4.413 4.413 4.266 0.147 RESID 48 (Y): C 180.279 180.279 178.316 1.963 RESID 48 (Y): CA 57.920 57.920 59.457 -1.537 RESID 48 (Y): CB 35.100 35.100 36.991 -1.891 RESID 48 (Y): H 7.529 7.529 7.692 -0.163 RESID 49 (L): N 120.670 120.670 120.990 -0.320 RESID 49 (L): HA 4.063 4.063 4.199 -0.136 RESID 49 (L): C 178.091 178.091 179.253 -1.162 RESID 49 (L): CA 58.259 58.259 57.672 0.587 RESID 49 (L): CB 42.259 42.259 42.064 0.195 RESID 49 (L): H 8.847 8.847 8.552 0.295 RESID 50 (K): N 119.596 119.596 119.684 -0.088 RESID 50 (K): HA 3.770 3.770 3.878 -0.108 RESID 50 (K): C 179.263 179.263 179.291 -0.028 RESID 50 (K): CA 60.637 60.637 59.470 1.167 RESID 50 (K): CB 31.998 31.998 32.164 -0.166 RESID 50 (K): H 8.001 8.001 7.921 0.080 RESID 51 (Y): N 118.606 118.606 118.772 -0.166 RESID 51 (Y): HA 4.299 4.299 4.344 -0.045 RESID 51 (Y): C 179.107 179.107 178.181 0.926 RESID 51 (Y): CA 60.238 60.238 61.465 -1.227 RESID 51 (Y): CB 37.337 37.337 38.832 -1.495 RESID 51 (Y): H 8.274 8.274 8.408 -0.134 RESID 52 (S): N 117.699 117.699 116.812 0.887 RESID 52 (S): HA 4.227 4.227 4.174 0.053 RESID 52 (S): C 175.669 175.669 176.951 -1.282 RESID 52 (S): CA 63.312 63.312 62.274 1.038 RESID 52 (S): CB 63.520 63.520 63.075 0.445 RESID 52 (S): H 8.303 8.303 8.128 0.175 RESID 53 (I): N 121.571 121.571 123.862 -2.291 RESID 53 (I): HA 3.281 3.281 3.528 -0.247 RESID 53 (I): C 176.685 176.685 177.436 -0.751 RESID 53 (I): CA 66.039 66.039 65.423 0.616 RESID 53 (I): CB 37.522 37.522 37.351 0.171 RESID 53 (I): H 8.543 8.543 8.427 0.116 RESID 54 (K): N 117.799 117.799 119.808 -2.009 RESID 54 (K): HA 3.877 3.877 3.858 0.019 RESID 54 (K): C 179.107 179.107 178.843 0.264 RESID 54 (K): CA 59.852 59.852 59.655 0.197 RESID 54 (K): CB 32.014 32.014 32.276 -0.262 RESID 54 (K): H 7.572 7.572 7.715 -0.143 RESID 55 (A): N 121.284 121.284 121.895 -0.611 RESID 55 (A): HA 4.115 4.115 4.163 -0.048 RESID 55 (A): C 180.201 180.201 179.968 0.233 RESID 55 (A): CA 54.997 54.997 55.001 -0.004 RESID 55 (A): CB 17.920 17.920 18.289 -0.369 RESID 55 (A): H 7.669 7.669 8.041 -0.372 RESID 56 (L): N 119.236 119.236 118.429 0.807 RESID 56 (L): HA 4.420 4.420 4.064 0.356 RESID 56 (L): C 179.966 179.966 178.736 1.230 RESID 56 (L): CA 56.094 56.094 57.259 -1.165 RESID 56 (L): CB 42.361 42.361 41.751 0.610 RESID 56 (L): H 8.302 8.302 7.912 0.390 RESID 57 (V): N 122.357 122.357 119.491 2.866 RESID 57 (V): HA 4.367 4.367 4.005 0.362 RESID 57 (V): C 180.669 180.669 178.779 1.890 RESID 57 (V): CA 65.106 65.106 66.107 -1.001 RESID 57 (V): CB 32.006 32.006 31.561 0.445 RESID 57 (V): H 8.555 8.555 8.097 0.458 RESID 58 (Q): N 120.472 120.472 119.464 1.008 RESID 58 (Q): HA 4.125 4.125 4.098 0.027 RESID 58 (Q): C 177.154 177.154 177.325 -0.171 RESID 58 (Q): CA 58.820 58.820 58.409 0.411 RESID 58 (Q): CB 28.200 28.200 28.741 -0.541 RESID 58 (Q): H 8.078 8.078 7.845 0.233 RESID 59 (N): N 114.176 114.176 116.339 -2.163 RESID 59 (N): HA 4.879 4.879 4.796 0.083 RESID 59 (N): C 175.122 175.122 174.168 0.954 RESID 59 (N): CA 51.580 51.580 54.168 -2.588 RESID 59 (N): CB 37.696 37.696 38.915 -1.219 RESID 59 (N): H 7.704 7.704 7.911 -0.207 RESID 60 (D): N 113.376 113.376 113.513 -0.137 RESID 60 (D): HA 4.463 4.463 4.443 0.020 RESID 60 (D): C 175.279 175.279 176.256 -0.977 RESID 60 (D): CA 56.072 56.072 55.741 0.331 RESID 60 (D): CB 39.909 39.909 39.289 0.619 RESID 60 (D): H 7.900 7.900 7.394 0.506 RESID 61 (T): N 117.382 117.382 111.502 5.880 RESID 61 (T): HA 4.097 4.097 4.274 -0.177 RESID 61 (T): C 174.966 174.966 174.171 0.795 RESID 61 (T): CA 67.141 67.141 65.778 1.363 RESID 61 (T): CB 68.143 68.143 69.793 -1.650 RESID 61 (T): H 8.776 8.776 8.186 0.590 RESID 62 (L): N 118.406 118.406 119.688 -1.282 RESID 62 (L): HA 5.163 5.163 5.241 -0.078 RESID 62 (L): C 175.122 175.122 175.626 -0.504 RESID 62 (L): CA 51.841 51.841 53.275 -1.434 RESID 62 (L): CB 45.465 45.465 45.357 0.108 RESID 62 (L): H 7.653 7.653 7.520 0.133 RESID 63 (L): N 119.075 119.075 122.140 -3.065 RESID 63 (L): HA 4.650 4.650 4.708 -0.058 RESID 63 (L): C 175.904 175.904 175.810 0.094 RESID 63 (L): CA 53.024 53.024 53.762 -0.738 RESID 63 (L): CB 44.041 44.041 43.431 0.610 RESID 63 (L): H 9.145 9.145 8.726 0.419 RESID 64 (Q): N 123.978 123.978 125.421 -1.443 RESID 64 (Q): HA 4.576 4.576 4.500 0.076 RESID 64 (Q): C 175.435 175.435 175.178 0.257 RESID 64 (Q): CA 55.026 55.026 55.852 -0.826 RESID 64 (Q): CB 29.256 29.256 28.717 0.539 RESID 64 (Q): H 8.995 8.995 8.855 0.140 RESID 65 (V): N 126.750 126.750 130.157 -3.407 RESID 65 (V): HA 4.025 4.025 4.121 -0.096 RESID 65 (V): C 175.747 175.747 173.887 1.860 RESID 65 (V): CA 61.920 61.920 62.088 -0.168 RESID 65 (V): CB 32.502 32.502 31.347 1.155 RESID 65 (V): H 8.520 8.520 8.666 -0.146 RESID 66 (K): N 124.150 124.150 124.970 -0.820 RESID 66 (K): HA 4.212 4.212 4.640 -0.428 RESID 66 (K): C 176.607 176.607 176.653 -0.046 RESID 66 (K): CA 56.776 56.776 54.643 2.133 RESID 66 (K): CB 33.019 33.019 34.256 -1.237 RESID 66 (K): H 8.311 8.311 8.053 0.258 RESID 67 (G): N 109.952 109.952 110.203 -0.251 RESID 67 (G): C 173.716 173.716 175.055 -1.339 RESID 67 (G): CA 44.902 44.902 45.743 -0.841 RESID 67 (G): H 8.401 8.401 8.787 -0.386 RESID 68 (T): N 111.619 111.619 116.379 -4.760 RESID 68 (T): HA 4.399 4.399 4.540 -0.141 RESID 68 (T): C 175.279 175.279 174.789 0.490 RESID 68 (T): CA 61.243 61.243 63.148 -1.905 RESID 68 (T): CB 69.860 69.860 68.715 1.145 RESID 68 (T): H 8.032 8.032 8.180 -0.148 RESID 69 (G): N 111.951 111.951 108.513 3.438 RESID 69 (G): C 174.572 174.572 172.964 1.608 RESID 69 (G): CA 45.580 45.580 44.495 1.085 RESID 69 (G): H 8.581 8.581 7.681 0.900 RESID 70 (A): HA 4.302 4.302 4.531 -0.229 RESID 70 (A): C 177.774 177.774 176.418 1.356 RESID 70 (A): CA 53.061 53.061 52.097 0.964 RESID 70 (A): CB 18.921 18.921 17.363 1.558 RESID 71 (N): N 115.782 115.782 119.884 -4.102 RESID 71 (N): HA 4.880 4.880 4.761 0.119 RESID 71 (N): C 174.966 174.966 173.902 1.064 RESID 71 (N): CA 52.744 52.744 53.373 -0.629 RESID 71 (N): CB 39.217 39.217 41.664 -2.447 RESID 71 (N): H 8.151 8.151 7.831 0.320 RESID 72 (G): N 107.783 107.783 111.527 -3.744 RESID 72 (G): C 172.700 172.700 173.565 -0.865 RESID 72 (G): CA 44.902 44.902 44.403 0.499 RESID 72 (G): H 8.051 8.051 8.556 -0.505 RESID 73 (S): N 114.063 114.063 121.248 -7.185 RESID 73 (S): HA 4.484 4.484 4.660 -0.176 RESID 73 (S): C 172.480 172.480 172.864 -0.384 RESID 73 (S): CA 56.717 56.717 57.456 -0.739 RESID 73 (S): CB 65.043 65.043 64.940 0.103 RESID 73 (S): H 7.761 7.761 8.072 -0.311 RESID 74 (F): N 119.449 119.449 118.865 0.584 RESID 74 (F): HA 5.482 5.482 5.643 -0.161 RESID 74 (F): C 174.185 174.185 174.935 -0.750 RESID 74 (F): CA 57.461 57.461 56.852 0.609 RESID 74 (F): CB 43.011 43.011 43.883 -0.872 RESID 74 (F): H 8.489 8.489 8.764 -0.275 RESID 75 (K): N 119.294 119.294 119.432 -0.138 RESID 75 (K): HA 4.959 4.959 4.885 0.074 RESID 75 (K): C 175.669 175.669 174.502 1.167 RESID 75 (K): CA 53.404 53.404 54.355 -0.951 RESID 75 (K): CB 37.239 37.239 36.291 0.948 RESID 75 (K): H 8.894 8.894 8.494 0.400 RESID 76 (L): N 121.201 121.201 120.085 1.116 RESID 76 (L): HA 4.372 4.372 4.464 -0.092 RESID 76 (L): C 177.075 177.075 177.307 -0.232 RESID 76 (L): CA 55.778 55.778 54.857 0.921 RESID 76 (L): CB 41.641 41.641 42.769 -1.128 RESID 76 (L): H 9.023 9.023 8.684 0.339 RESID 77 (N): N 120.222 120.222 118.974 1.248 RESID 77 (N): HA 4.673 4.673 4.795 -0.122 RESID 77 (N): C 175.669 175.669 175.711 -0.042 RESID 77 (N): CA 51.802 51.802 53.516 -1.714 RESID 77 (N): CB 37.863 37.863 38.898 -1.035 RESID 77 (N): H 8.333 8.333 8.543 -0.210 RESID 78 (R): N 125.225 125.225 118.048 7.177 RESID 78 (R): HA 4.213 4.213 3.843 0.370 RESID 78 (R): C 176.607 176.607 177.338 -0.731 RESID 78 (R): CA 57.376 57.376 58.852 -1.476 RESID 78 (R): CB 30.041 30.041 28.139 1.902 RESID 78 (R): H 8.373 8.373 8.441 -0.068 RESID 79 (K): N 119.831 119.831 120.882 -1.051 RESID 79 (K): HA 4.205 4.205 4.261 -0.056 RESID 79 (K): C 177.075 177.075 176.802 0.273 RESID 79 (K): CA 57.143 57.143 56.843 0.300 RESID 79 (K): CB 32.341 32.341 32.612 -0.271 RESID 79 (K): H 8.095 8.095 8.057 0.038 RESID 80 (K): N 119.767 119.767 119.814 -0.047 RESID 80 (K): HA 4.304 4.304 4.370 -0.066 RESID 80 (K): C 176.607 176.607 176.884 -0.277 RESID 80 (K): CA 56.085 56.085 55.199 0.886 RESID 80 (K): CB 33.017 33.017 31.373 1.644 RESID 80 (K): H 7.671 7.671 8.026 -0.355 RESID 81 (L): N 121.868 121.868 120.796 1.072 RESID 81 (L): HA 4.357 4.357 4.042 0.315 RESID 81 (L): C 177.214 177.214 177.971 -0.757 RESID 81 (L): CA 55.371 55.371 58.371 -3.000 RESID 81 (L): CB 42.487 42.487 42.067 0.420 RESID 81 (L): H 7.996 7.996 7.713 0.283 RESID 82 (E): N 120.499 120.499 116.962 3.537 RESID 82 (E): HA 4.342 4.342 4.275 0.067 RESID 82 (E): C 175.875 175.875 176.983 -1.108 RESID 82 (E): CA 56.331 56.331 55.996 0.335 RESID 82 (E): CB 30.322 30.322 30.058 0.264 RESID 82 (E): H 8.262 8.262 8.516 -0.254 N HA C CA CB H RESID 4 (Q): -0.431 -0.022 -0.937 -0.313 -0.045 -0.192 RESID 5 (P): ----- -0.277 ----- 0.602 1.017 ----- RESID 6 (G): ----- ----- 1.021 0.787 ----- ----- RESID 7 (K): 0.740 0.150 2.024 0.136 -0.429 -0.820 RESID 8 (Y): 0.255 -0.281 -0.463 2.216 -0.225 -0.049 RESID 9 (S): 1.612 0.019 -1.085 0.537 -0.428 0.365 RESID 10 (Q): -0.540 -0.089 -0.865 0.771 -0.204 -0.258 RESID 11 (L): -2.054 0.187 1.391 -0.014 0.062 -0.137 RESID 12 (V): 3.836 -0.263 -1.298 1.003 0.009 0.442 RESID 13 (V): -1.456 -0.194 -0.525 0.358 0.410 -0.084 RESID 14 (E): -1.566 0.002 0.319 -0.617 0.063 0.585 RESID 15 (T): -0.883 -0.257 -0.844 0.577 -0.867 0.309 RESID 16 (I): -0.342 -0.277 2.328 1.888 0.635 0.221 RESID 17 (R): -0.136 -0.012 0.391 0.125 -0.100 0.563 RESID 18 (R): 1.233 -0.162 0.636 0.715 0.348 0.260 RESID 19 (L): 0.814 -0.284 1.909 1.774 -0.165 0.718 RESID 20 (G): -2.444 ----- 0.750 2.019 ----- -0.260 RESID 21 (E): -0.610 -0.039 2.510 0.248 -0.506 1.199 RESID 22 (R): ----- -0.569 -0.625 2.297 -1.098 ----- RESID 23 (N): -2.699 0.240 -0.907 -1.424 -1.770 0.424 RESID 24 (G): -4.157 ----- -1.000 -0.062 ----- -1.084 RESID 25 (S): -4.577 0.572 -1.522 0.892 1.754 0.251 RESID 26 (S): -0.801 0.743 -1.071 -2.381 1.569 -0.157 RESID 27 (L): -6.317 -0.215 0.178 0.952 -1.024 0.847 RESID 28 (A): -1.256 0.117 0.964 0.146 0.218 0.805 RESID 29 (K): 1.392 -0.028 0.355 0.591 0.505 0.019 RESID 30 (I): -0.707 -0.171 0.011 -0.205 0.423 0.076 RESID 31 (Y): -1.374 -0.038 -1.964 -1.231 -0.450 1.013 RESID 32 (T): -0.789 -0.597 -0.237 0.435 -0.032 0.025 RESID 33 (E): -0.691 -0.175 0.367 -1.011 0.428 -0.170 RESID 34 (A): 2.389 -0.170 -1.018 0.598 0.035 1.266 RESID 35 (K): -3.529 -1.004 -1.297 -0.998 -1.012 -0.221 RESID 36 (K): -1.634 -0.381 1.527 0.797 0.527 -0.439 RESID 37 (V): -0.548 -0.063 1.581 1.196 0.017 0.182 RESID 38 (P): ----- -0.045 0.252 0.759 -0.089 ----- RESID 39 (W): -6.324 -0.011 0.608 -1.276 -0.081 -0.978 RESID 40 (F): 1.433 -0.471 0.159 1.872 0.296 0.280 RESID 41 (D): 0.379 -0.053 -0.718 0.163 -1.828 -1.131 RESID 42 (Q): 2.382 -0.239 1.025 0.693 -1.373 0.271 RESID 43 (Q): -1.077 0.036 -0.594 0.560 0.017 0.566 RESID 44 (N): -1.583 0.305 -1.599 -1.719 2.526 -0.131 RESID 45 (G): 0.880 ----- -0.668 1.848 ----- 0.015 RESID 46 (R): 0.795 -0.603 0.065 1.268 -0.412 0.861 RESID 47 (T): 0.207 -0.510 -1.049 -0.547 -0.496 -0.238 RESID 48 (Y): -0.065 0.147 1.963 -1.537 -1.891 -0.163 RESID 49 (L): -0.320 -0.136 -1.162 0.587 0.195 0.295 RESID 50 (K): -0.088 -0.108 -0.028 1.167 -0.166 0.080 RESID 51 (Y): -0.166 -0.045 0.926 -1.227 -1.495 -0.134 RESID 52 (S): 0.887 0.053 -1.282 1.038 0.445 0.175 RESID 53 (I): -2.291 -0.247 -0.751 0.616 0.171 0.116 RESID 54 (K): -2.009 0.019 0.264 0.197 -0.262 -0.143 RESID 55 (A): -0.611 -0.048 0.233 -0.004 -0.369 -0.372 RESID 56 (L): 0.807 0.356 1.230 -1.165 0.610 0.390 RESID 57 (V): 2.866 0.362 1.890 -1.001 0.445 0.458 RESID 58 (Q): 1.008 0.027 -0.171 0.411 -0.541 0.233 RESID 59 (N): -2.163 0.083 0.954 -2.588 -1.219 -0.207 RESID 60 (D): -0.137 0.020 -0.977 0.331 0.619 0.506 RESID 61 (T): 5.880 -0.177 0.795 1.363 -1.650 0.590 RESID 62 (L): -1.282 -0.078 -0.504 -1.434 0.108 0.133 RESID 63 (L): -3.065 -0.058 0.094 -0.738 0.610 0.419 RESID 64 (Q): -1.443 0.076 0.257 -0.826 0.539 0.140 RESID 65 (V): -3.407 -0.096 1.860 -0.168 1.155 -0.146 RESID 66 (K): -0.820 -0.428 -0.046 2.133 -1.237 0.258 RESID 67 (G): -0.251 ----- -1.339 -0.841 ----- -0.386 RESID 68 (T): -4.760 -0.141 0.490 -1.905 1.145 -0.148 RESID 69 (G): 3.438 ----- 1.608 1.085 ----- 0.900 RESID 70 (A): ----- -0.229 1.356 0.964 1.558 ----- RESID 71 (N): -4.102 0.119 1.064 -0.629 -2.447 0.320 RESID 72 (G): -3.744 ----- -0.865 0.499 ----- -0.505 RESID 73 (S): -7.185 -0.176 -0.384 -0.739 0.103 -0.311 RESID 74 (F): 0.584 -0.161 -0.750 0.609 -0.872 -0.275 RESID 75 (K): -0.138 0.074 1.167 -0.951 0.948 0.400 RESID 76 (L): 1.116 -0.092 -0.232 0.921 -1.128 0.339 RESID 77 (N): 1.248 -0.122 -0.042 -1.714 -1.035 -0.210 RESID 78 (R): 7.177 0.370 -0.731 -1.476 1.902 -0.068 RESID 79 (K): -1.051 -0.056 0.273 0.300 -0.271 0.038 RESID 80 (K): -0.047 -0.066 -0.277 0.886 1.644 -0.355 RESID 81 (L): 1.072 0.315 -0.757 -3.000 0.420 0.283 RESID 82 (E): 3.537 0.067 -1.108 0.335 0.264 -0.254 DATA CS_STAT_INFO N RMS: 2.535 ppm Count: 74 Average Difference: 0.537 +/- 2.494 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 87 Average Difference: 0.050 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 1.049 ppm Count: 79 Average Difference: -0.064 +/- 1.054 ppm DATA CS_STAT_INFO CA RMS: 1.158 ppm Count: 80 Average Difference: -0.112 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 0.942 ppm Count: 73 Average Difference: 0.058 +/- 0.946 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 74 Average Difference: -0.103 +/- 0.473 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.270 4.270 4.285 -0.015 RESID 3 (M): C 175.362 175.362 175.211 0.151 RESID 3 (M): CA 55.318 55.318 56.469 -1.151 RESID 3 (M): CB 32.724 32.724 31.706 1.018 RESID 4 (Q): N 122.983 122.983 119.410 3.573 RESID 4 (Q): HA 4.563 4.563 4.442 0.121 RESID 4 (Q): C 173.835 173.835 175.117 -1.282 RESID 4 (Q): CA 53.521 53.521 54.923 -1.402 RESID 4 (Q): CB 28.765 28.765 29.071 -0.306 RESID 4 (Q): H 8.267 8.267 7.842 0.425 RESID 5 (P): HA 3.968 3.968 4.421 -0.453 RESID 5 (P): CA 63.992 63.992 62.994 0.998 RESID 5 (P): CB 31.696 31.696 32.250 -0.554 RESID 6 (G): C 175.512 175.512 174.754 0.758 RESID 6 (G): CA 46.036 46.036 44.447 1.589 RESID 7 (K): N 121.187 121.187 124.356 -3.169 RESID 7 (K): HA 4.152 4.152 4.240 -0.088 RESID 7 (K): C 179.107 179.107 177.524 1.583 RESID 7 (K): CA 57.955 57.955 57.522 0.433 RESID 7 (K): CB 31.641 31.641 32.340 -0.699 RESID 7 (K): H 7.788 7.788 8.489 -0.701 RESID 8 (Y): N 119.428 119.428 119.486 -0.058 RESID 8 (Y): HA 4.302 4.302 4.661 -0.359 RESID 8 (Y): C 177.544 177.544 177.991 -0.447 RESID 8 (Y): CA 63.600 63.600 61.317 2.283 RESID 8 (Y): CB 38.170 38.170 37.733 0.437 RESID 8 (Y): H 8.197 8.197 8.577 -0.380 RESID 9 (S): N 116.845 116.845 116.133 0.712 RESID 9 (S): HA 4.241 4.241 4.136 0.105 RESID 9 (S): C 175.982 175.982 176.454 -0.472 RESID 9 (S): CA 62.258 62.258 61.991 0.267 RESID 9 (S): CB 62.254 62.254 62.569 -0.315 RESID 9 (S): H 8.279 8.279 8.531 -0.252 RESID 10 (Q): N 120.862 120.862 120.556 0.306 RESID 10 (Q): HA 4.086 4.086 4.079 0.007 RESID 10 (Q): C 177.779 177.779 178.430 -0.651 RESID 10 (Q): CA 58.742 58.742 58.554 0.188 RESID 10 (Q): CB 27.900 27.900 28.786 -0.886 RESID 10 (Q): H 7.765 7.765 7.715 0.050 RESID 11 (L): N 119.752 119.752 121.526 -1.774 RESID 11 (L): HA 4.394 4.394 4.394 0.000 RESID 11 (L): C 180.357 180.357 178.778 1.579 RESID 11 (L): CA 57.715 57.715 57.484 0.231 RESID 11 (L): CB 41.938 41.938 41.952 -0.014 RESID 11 (L): H 7.805 7.805 7.699 0.106 RESID 12 (V): N 122.619 122.619 118.973 3.646 RESID 12 (V): HA 3.331 3.331 3.582 -0.251 RESID 12 (V): C 176.841 176.841 177.877 -1.036 RESID 12 (V): CA 68.417 68.417 67.153 1.264 RESID 12 (V): CB 31.319 31.319 31.603 -0.284 RESID 12 (V): H 8.355 8.355 7.834 0.521 RESID 13 (V): N 118.472 118.472 119.557 -1.085 RESID 13 (V): HA 3.394 3.394 3.540 -0.146 RESID 13 (V): C 177.622 177.622 178.167 -0.545 RESID 13 (V): CA 67.767 67.767 66.868 0.899 RESID 13 (V): CB 31.904 31.904 31.388 0.516 RESID 13 (V): H 7.636 7.636 7.447 0.189 RESID 14 (E): N 117.137 117.137 119.461 -2.324 RESID 14 (E): HA 4.074 4.074 4.018 0.056 RESID 14 (E): C 179.576 179.576 179.142 0.434 RESID 14 (E): CA 58.829 58.829 59.725 -0.896 RESID 14 (E): CB 29.400 29.400 29.504 -0.104 RESID 14 (E): H 8.642 8.642 8.132 0.510 RESID 15 (T): N 116.678 116.678 116.759 -0.081 RESID 15 (T): HA 3.859 3.859 4.046 -0.187 RESID 15 (T): C 175.669 175.669 176.568 -0.899 RESID 15 (T): CA 67.743 67.743 67.488 0.255 RESID 15 (T): CB 67.761 67.761 68.556 -0.795 RESID 15 (T): H 8.354 8.354 8.049 0.305 RESID 16 (I): N 121.241 121.241 120.854 0.387 RESID 16 (I): HA 3.504 3.504 3.743 -0.239 RESID 16 (I): C 179.576 179.576 177.849 1.727 RESID 16 (I): CA 66.854 66.854 65.069 1.786 RESID 16 (I): CB 38.208 38.208 37.511 0.697 RESID 16 (I): H 8.342 8.342 7.914 0.428 RESID 17 (R): N 120.540 120.540 120.756 -0.216 RESID 17 (R): HA 3.982 3.982 4.035 -0.053 RESID 17 (R): C 178.482 178.482 178.423 0.059 RESID 17 (R): CA 59.527 59.527 59.455 0.072 RESID 17 (R): CB 30.302 30.302 30.085 0.217 RESID 17 (R): H 8.496 8.496 7.630 0.866 RESID 18 (R): N 118.955 118.955 118.169 0.786 RESID 18 (R): HA 3.990 3.990 4.106 -0.116 RESID 18 (R): C 178.794 178.794 178.511 0.283 RESID 18 (R): CA 59.015 59.015 58.584 0.431 RESID 18 (R): CB 30.111 30.111 30.195 -0.083 RESID 18 (R): H 8.257 8.257 8.036 0.221 RESID 19 (L): N 118.486 118.486 116.397 2.089 RESID 19 (L): HA 4.053 4.053 4.261 -0.208 RESID 19 (L): C 179.419 179.419 177.677 1.742 RESID 19 (L): CA 57.102 57.102 55.696 1.406 RESID 19 (L): CB 42.296 42.296 42.548 -0.252 RESID 19 (L): H 8.179 8.179 7.784 0.395 RESID 20 (G): N 104.303 104.303 106.501 -2.198 RESID 20 (G): C 175.200 175.200 174.882 0.318 RESID 20 (G): CA 47.485 47.485 45.357 2.128 RESID 20 (G): H 7.520 7.520 7.770 -0.250 RESID 21 (E): N 118.725 118.725 120.380 -1.655 RESID 21 (E): HA 4.220 4.220 4.378 -0.158 RESID 21 (E): C 179.280 179.280 176.527 2.753 RESID 21 (E): CA 57.569 57.569 55.689 1.880 RESID 21 (E): CB 29.980 29.980 28.403 1.577 RESID 21 (E): H 8.674 8.674 7.692 0.982 RESID 22 (R): HA 4.005 4.005 4.119 -0.114 RESID 22 (R): C 177.150 177.150 176.612 0.538 RESID 22 (R): CA 59.467 59.467 58.458 1.009 RESID 22 (R): CB 29.953 29.953 30.281 -0.328 RESID 23 (N): N 114.707 114.707 117.218 -2.511 RESID 23 (N): HA 4.998 4.998 4.643 0.355 RESID 23 (N): C 174.888 174.888 174.605 0.283 RESID 23 (N): CA 51.900 51.900 53.197 -1.297 RESID 23 (N): CB 38.504 38.504 39.385 -0.881 RESID 23 (N): H 8.662 8.662 8.380 0.282 RESID 24 (G): N 104.147 104.147 105.461 -1.314 RESID 24 (G): C 172.075 172.075 172.914 -0.839 RESID 24 (G): CA 44.700 44.700 44.450 0.250 RESID 24 (G): H 7.130 7.130 7.699 -0.569 RESID 25 (S): N 113.134 113.134 116.516 -3.382 RESID 25 (S): HA 5.329 5.329 4.796 0.533 RESID 25 (S): C 173.716 173.716 174.932 -1.216 RESID 25 (S): CA 57.259 57.259 56.824 0.435 RESID 25 (S): CB 66.600 66.600 65.398 1.202 RESID 25 (S): H 8.661 8.661 8.367 0.294 RESID 26 (S): N 121.159 121.159 121.475 -0.316 RESID 26 (S): HA 4.962 4.962 4.506 0.456 RESID 26 (S): C 174.732 174.732 175.906 -1.174 RESID 26 (S): CA 56.600 56.600 58.077 -1.477 RESID 26 (S): CB 65.369 65.369 63.952 1.417 RESID 26 (S): H 8.841 8.841 8.892 -0.051 RESID 27 (L): N 121.372 121.372 125.784 -4.412 RESID 27 (L): HA 4.105 4.105 4.282 -0.177 RESID 27 (L): C 177.935 177.935 177.758 0.177 RESID 27 (L): CA 58.827 58.827 58.126 0.701 RESID 27 (L): CB 40.941 40.941 42.000 -1.059 RESID 27 (L): H 9.303 9.303 8.709 0.594 RESID 28 (A): N 119.606 119.606 120.922 -1.316 RESID 28 (A): HA 4.162 4.162 4.015 0.147 RESID 28 (A): C 180.279 180.279 179.304 0.975 RESID 28 (A): CA 55.725 55.725 55.263 0.462 RESID 28 (A): CB 18.247 18.247 18.086 0.161 RESID 28 (A): H 8.509 8.509 7.644 0.865 RESID 29 (K): N 120.138 120.138 118.623 1.515 RESID 29 (K): HA 4.129 4.129 4.092 0.037 RESID 29 (K): C 178.950 178.950 178.912 0.038 RESID 29 (K): CA 58.585 58.585 58.621 -0.036 RESID 29 (K): CB 32.483 32.483 31.835 0.648 RESID 29 (K): H 7.873 7.873 7.646 0.227 RESID 30 (I): N 119.535 119.535 119.583 -0.048 RESID 30 (I): HA 3.505 3.505 3.678 -0.173 RESID 30 (I): C 177.466 177.466 177.712 -0.246 RESID 30 (I): CA 65.361 65.361 65.591 -0.230 RESID 30 (I): CB 38.622 38.622 38.155 0.467 RESID 30 (I): H 8.505 8.505 8.325 0.180 RESID 31 (Y): N 119.439 119.439 120.642 -1.203 RESID 31 (Y): HA 3.968 3.968 4.062 -0.094 RESID 31 (Y): C 175.513 175.513 177.590 -2.077 RESID 31 (Y): CA 60.900 60.900 62.252 -1.352 RESID 31 (Y): CB 37.939 37.939 38.417 -0.478 RESID 31 (Y): H 9.231 9.231 8.123 1.108 RESID 32 (T): N 113.378 113.378 114.335 -0.957 RESID 32 (T): HA 3.314 3.314 3.832 -0.518 RESID 32 (T): C 175.435 175.435 176.204 -0.769 RESID 32 (T): CA 66.900 66.900 66.557 0.343 RESID 32 (T): CB 68.631 68.631 68.680 -0.049 RESID 32 (T): H 7.936 7.936 7.852 0.084 RESID 33 (E): N 117.565 117.565 118.794 -1.229 RESID 33 (E): HA 4.050 4.050 4.242 -0.192 RESID 33 (E): C 178.716 178.716 178.221 0.495 RESID 33 (E): CA 57.200 57.200 57.527 -0.327 RESID 33 (E): CB 29.963 29.963 29.233 0.730 RESID 33 (E): H 7.359 7.359 7.517 -0.158 RESID 34 (A): N 124.323 124.323 121.815 2.508 RESID 34 (A): HA 3.629 3.629 4.093 -0.464 RESID 34 (A): C 177.232 177.232 177.655 -0.423 RESID 34 (A): CA 54.654 54.654 53.699 0.955 RESID 34 (A): CB 18.291 18.291 19.201 -0.909 RESID 34 (A): H 8.940 8.940 7.601 1.339 RESID 35 (K): N 110.920 110.920 115.307 -4.387 RESID 35 (K): HA 2.779 2.779 2.567 0.212 RESID 35 (K): C 176.060 176.060 176.819 -0.759 RESID 35 (K): CA 56.704 56.704 56.858 -0.154 RESID 35 (K): CB 30.798 30.798 31.248 -0.450 RESID 35 (K): H 7.277 7.277 7.359 -0.082 RESID 36 (K): N 116.850 116.850 117.706 -0.856 RESID 36 (K): HA 3.920 3.920 4.101 -0.181 RESID 36 (K): C 177.544 177.544 176.747 0.797 RESID 36 (K): CA 56.783 56.783 56.558 0.225 RESID 36 (K): CB 33.044 33.044 32.608 0.436 RESID 36 (K): H 6.808 6.808 7.316 -0.508 RESID 37 (V): N 120.331 120.331 119.230 1.101 RESID 37 (V): HA 4.144 4.144 4.210 -0.066 RESID 37 (V): C 177.134 177.134 176.057 1.077 RESID 37 (V): CA 60.228 60.228 58.824 1.405 RESID 37 (V): CB 31.061 31.061 30.067 0.994 RESID 37 (V): H 7.413 7.413 6.844 0.569 RESID 38 (P): HA 4.306 4.306 4.319 -0.013 RESID 38 (P): C 176.763 176.763 176.821 -0.058 RESID 38 (P): CA 65.420 65.420 64.920 0.500 RESID 38 (P): CB 31.961 31.961 31.940 0.021 RESID 39 (W): N 110.211 110.211 115.254 -5.043 RESID 39 (W): HA 4.724 4.724 4.638 0.086 RESID 39 (W): C 176.216 176.216 175.790 0.426 RESID 39 (W): CA 53.500 53.500 55.477 -1.977 RESID 39 (W): CB 28.927 28.927 28.755 0.172 RESID 39 (W): H 6.356 6.356 7.424 -1.068 RESID 40 (F): N 124.624 124.624 123.332 1.292 RESID 40 (F): HA 3.696 3.696 4.050 -0.354 RESID 40 (F): C 174.966 174.966 175.225 -0.259 RESID 40 (F): CA 60.208 60.208 58.799 1.409 RESID 40 (F): CB 39.778 39.778 39.798 -0.020 RESID 40 (F): H 7.282 7.282 6.949 0.333 RESID 41 (D): N 127.204 127.204 126.789 0.415 RESID 41 (D): HA 4.642 4.642 4.822 -0.180 RESID 41 (D): C 175.904 175.904 176.314 -0.410 RESID 41 (D): CA 53.329 53.329 52.827 0.502 RESID 41 (D): CB 41.280 41.280 42.533 -1.253 RESID 41 (D): H 7.038 7.038 7.904 -0.866 RESID 42 (Q): N 125.531 125.531 124.509 1.022 RESID 42 (Q): HA 4.177 4.177 4.555 -0.378 RESID 42 (Q): C 178.169 178.169 176.553 1.616 RESID 42 (Q): CA 57.959 57.959 57.144 0.815 RESID 42 (Q): CB 27.522 27.522 28.673 -1.151 RESID 42 (Q): H 9.072 9.072 8.858 0.214 RESID 43 (Q): N 118.221 118.221 118.967 -0.746 RESID 43 (Q): HA 4.327 4.327 4.358 -0.031 RESID 43 (Q): C 177.154 177.154 177.053 0.101 RESID 43 (Q): CA 58.141 58.141 57.232 0.909 RESID 43 (Q): CB 29.254 29.254 29.399 -0.145 RESID 43 (Q): H 8.356 8.356 7.890 0.466 RESID 44 (N): N 115.402 115.402 116.079 -0.677 RESID 44 (N): HA 4.731 4.731 4.682 0.049 RESID 44 (N): C 175.200 175.200 176.008 -0.808 RESID 44 (N): CA 52.600 52.600 53.232 -0.632 RESID 44 (N): CB 41.059 41.059 39.930 1.129 RESID 44 (N): H 8.163 8.163 8.286 -0.123 RESID 45 (G): N 109.680 109.680 109.321 0.359 RESID 45 (G): C 175.200 175.200 175.763 -0.563 RESID 45 (G): CA 48.200 48.200 46.798 1.402 RESID 45 (G): H 8.094 8.094 8.025 0.069 RESID 46 (R): N 121.367 121.367 120.365 1.002 RESID 46 (R): HA 3.889 3.889 4.334 -0.445 RESID 46 (R): C 178.091 178.091 178.141 -0.050 RESID 46 (R): CA 60.870 60.870 59.268 1.602 RESID 46 (R): CB 29.283 29.283 29.283 0.000 RESID 46 (R): H 8.893 8.893 8.571 0.322 RESID 47 (T): N 116.630 116.630 116.852 -0.222 RESID 47 (T): HA 3.668 3.668 4.043 -0.375 RESID 47 (T): C 176.060 176.060 176.969 -0.909 RESID 47 (T): CA 66.345 66.345 67.156 -0.811 RESID 47 (T): CB 67.794 67.794 68.184 -0.390 RESID 47 (T): H 7.397 7.397 7.477 -0.080 RESID 48 (Y): N 120.826 120.826 120.845 -0.019 RESID 48 (Y): HA 4.413 4.413 4.193 0.220 RESID 48 (Y): C 180.279 180.279 178.000 2.279 RESID 48 (Y): CA 57.920 57.920 60.122 -2.202 RESID 48 (Y): CB 35.100 35.100 37.046 -1.946 RESID 48 (Y): H 7.529 7.529 7.654 -0.125 RESID 49 (L): N 120.670 120.670 118.861 1.809 RESID 49 (L): HA 4.063 4.063 4.097 -0.034 RESID 49 (L): C 178.091 178.091 179.013 -0.922 RESID 49 (L): CA 58.259 58.259 57.880 0.378 RESID 49 (L): CB 42.259 42.259 41.673 0.586 RESID 49 (L): H 8.847 8.847 8.470 0.377 RESID 50 (K): N 119.596 119.596 120.197 -0.601 RESID 50 (K): HA 3.770 3.770 3.926 -0.156 RESID 50 (K): C 179.263 179.263 179.211 0.052 RESID 50 (K): CA 60.637 60.637 59.261 1.376 RESID 50 (K): CB 31.998 31.998 32.028 -0.030 RESID 50 (K): H 8.001 8.001 7.894 0.107 RESID 51 (Y): N 118.606 118.606 119.410 -0.804 RESID 51 (Y): HA 4.299 4.299 4.299 0.000 RESID 51 (Y): C 179.107 179.107 178.296 0.811 RESID 51 (Y): CA 60.238 60.238 61.636 -1.397 RESID 51 (Y): CB 37.337 37.337 38.452 -1.115 RESID 51 (Y): H 8.274 8.274 8.343 -0.069 RESID 52 (S): N 117.699 117.699 116.594 1.105 RESID 52 (S): HA 4.227 4.227 4.243 -0.016 RESID 52 (S): C 175.669 175.669 176.545 -0.876 RESID 52 (S): CA 63.312 63.312 62.468 0.845 RESID 52 (S): CB 63.520 63.520 63.042 0.478 RESID 52 (S): H 8.303 8.303 8.316 -0.013 RESID 53 (I): N 121.571 121.571 122.096 -0.525 RESID 53 (I): HA 3.281 3.281 3.498 -0.217 RESID 53 (I): C 176.685 176.685 177.324 -0.639 RESID 53 (I): CA 66.039 66.039 65.653 0.386 RESID 53 (I): CB 37.522 37.522 37.330 0.192 RESID 53 (I): H 8.543 8.543 8.287 0.256 RESID 54 (K): N 117.799 117.799 120.107 -2.308 RESID 54 (K): HA 3.877 3.877 3.813 0.064 RESID 54 (K): C 179.107 179.107 178.962 0.145 RESID 54 (K): CA 59.852 59.852 59.306 0.546 RESID 54 (K): CB 32.014 32.014 32.051 -0.037 RESID 54 (K): H 7.572 7.572 7.661 -0.089 RESID 55 (A): N 121.284 121.284 121.546 -0.262 RESID 55 (A): HA 4.115 4.115 4.190 -0.075 RESID 55 (A): C 180.201 180.201 180.176 0.025 RESID 55 (A): CA 54.997 54.997 54.891 0.106 RESID 55 (A): CB 17.920 17.920 18.352 -0.432 RESID 55 (A): H 7.669 7.669 7.931 -0.262 RESID 56 (L): N 119.236 119.236 118.659 0.577 RESID 56 (L): HA 4.420 4.420 4.099 0.321 RESID 56 (L): C 179.966 179.966 178.727 1.239 RESID 56 (L): CA 56.094 56.094 57.254 -1.160 RESID 56 (L): CB 42.361 42.361 41.877 0.484 RESID 56 (L): H 8.302 8.302 8.082 0.220 RESID 57 (V): N 122.357 122.357 119.570 2.787 RESID 57 (V): HA 4.367 4.367 3.985 0.382 RESID 57 (V): C 180.669 180.669 178.652 2.017 RESID 57 (V): CA 65.106 65.106 66.138 -1.032 RESID 57 (V): CB 32.006 32.006 31.553 0.453 RESID 57 (V): H 8.555 8.555 8.150 0.405 RESID 58 (Q): N 120.472 120.472 119.201 1.271 RESID 58 (Q): HA 4.125 4.125 4.097 0.028 RESID 58 (Q): C 177.154 177.154 177.318 -0.164 RESID 58 (Q): CA 58.820 58.820 58.363 0.457 RESID 58 (Q): CB 28.200 28.200 28.712 -0.512 RESID 58 (Q): H 8.078 8.078 7.625 0.453 RESID 59 (N): N 114.176 114.176 115.736 -1.560 RESID 59 (N): HA 4.879 4.879 4.801 0.078 RESID 59 (N): C 175.122 175.122 174.199 0.923 RESID 59 (N): CA 51.580 51.580 53.330 -1.750 RESID 59 (N): CB 37.696 37.696 38.447 -0.751 RESID 59 (N): H 7.704 7.704 7.837 -0.133 RESID 60 (D): N 113.376 113.376 113.766 -0.390 RESID 60 (D): HA 4.463 4.463 4.314 0.149 RESID 60 (D): C 175.279 175.279 175.980 -0.701 RESID 60 (D): CA 56.072 56.072 55.756 0.316 RESID 60 (D): CB 39.909 39.909 38.508 1.401 RESID 60 (D): H 7.900 7.900 7.528 0.372 RESID 61 (T): N 117.382 117.382 111.321 6.061 RESID 61 (T): HA 4.097 4.097 4.209 -0.112 RESID 61 (T): C 174.966 174.966 174.191 0.775 RESID 61 (T): CA 67.141 67.141 65.532 1.609 RESID 61 (T): CB 68.143 68.143 69.944 -1.801 RESID 61 (T): H 8.776 8.776 8.261 0.515 RESID 62 (L): N 118.406 118.406 119.789 -1.383 RESID 62 (L): HA 5.163 5.163 5.390 -0.227 RESID 62 (L): C 175.122 175.122 175.652 -0.530 RESID 62 (L): CA 51.841 51.841 53.265 -1.424 RESID 62 (L): CB 45.465 45.465 45.663 -0.198 RESID 62 (L): H 7.653 7.653 7.530 0.123 RESID 63 (L): N 119.075 119.075 121.211 -2.136 RESID 63 (L): HA 4.650 4.650 4.793 -0.143 RESID 63 (L): C 175.904 175.904 175.819 0.085 RESID 63 (L): CA 53.024 53.024 53.700 -0.676 RESID 63 (L): CB 44.041 44.041 44.011 0.030 RESID 63 (L): H 9.145 9.145 8.557 0.588 RESID 64 (Q): N 123.978 123.978 123.300 0.678 RESID 64 (Q): HA 4.576 4.576 4.893 -0.317 RESID 64 (Q): C 175.435 175.435 175.028 0.407 RESID 64 (Q): CA 55.026 55.026 55.587 -0.561 RESID 64 (Q): CB 29.256 29.256 29.670 -0.414 RESID 64 (Q): H 8.995 8.995 8.591 0.404 RESID 65 (V): N 126.750 126.750 125.926 0.824 RESID 65 (V): HA 4.025 4.025 4.465 -0.440 RESID 65 (V): C 175.747 175.747 174.311 1.436 RESID 65 (V): CA 61.920 61.920 61.315 0.605 RESID 65 (V): CB 32.502 32.502 34.482 -1.980 RESID 65 (V): H 8.520 8.520 8.868 -0.348 RESID 66 (K): N 124.150 124.150 123.037 1.113 RESID 66 (K): HA 4.212 4.212 4.617 -0.405 RESID 66 (K): C 176.607 176.607 177.050 -0.443 RESID 66 (K): CA 56.776 56.776 54.652 2.124 RESID 66 (K): CB 33.019 33.019 34.278 -1.259 RESID 66 (K): H 8.311 8.311 8.290 0.021 RESID 67 (G): N 109.952 109.952 109.543 0.409 RESID 67 (G): C 173.716 173.716 175.142 -1.426 RESID 67 (G): CA 44.902 44.902 46.039 -1.137 RESID 67 (G): H 8.401 8.401 8.939 -0.538 RESID 68 (T): N 111.619 111.619 114.383 -2.764 RESID 68 (T): HA 4.399 4.399 4.287 0.112 RESID 68 (T): C 175.279 175.279 175.218 0.061 RESID 68 (T): CA 61.243 61.243 62.458 -1.215 RESID 68 (T): CB 69.860 69.860 69.138 0.722 RESID 68 (T): H 8.032 8.032 8.018 0.014 RESID 69 (G): N 111.951 111.951 108.821 3.130 RESID 69 (G): C 174.572 174.572 174.021 0.551 RESID 69 (G): CA 45.580 45.580 43.712 1.867 RESID 69 (G): H 8.581 8.581 7.472 1.109 RESID 70 (A): HA 4.302 4.302 4.075 0.227 RESID 70 (A): C 177.774 177.774 178.562 -0.788 RESID 70 (A): CA 53.061 53.061 54.186 -1.125 RESID 70 (A): CB 18.921 18.921 18.739 0.182 RESID 71 (N): N 115.782 115.782 116.796 -1.014 RESID 71 (N): HA 4.880 4.880 4.714 0.166 RESID 71 (N): C 174.966 174.966 174.953 0.013 RESID 71 (N): CA 52.744 52.744 52.691 0.053 RESID 71 (N): CB 39.217 39.217 38.673 0.544 RESID 71 (N): H 8.151 8.151 8.354 -0.203 RESID 72 (G): N 107.783 107.783 107.675 0.108 RESID 72 (G): C 172.700 172.700 172.906 -0.206 RESID 72 (G): CA 44.902 44.902 44.251 0.651 RESID 72 (G): H 8.051 8.051 7.246 0.805 RESID 73 (S): N 114.063 114.063 118.031 -3.968 RESID 73 (S): HA 4.484 4.484 4.888 -0.404 RESID 73 (S): C 172.480 172.480 172.531 -0.051 RESID 73 (S): CA 56.717 56.717 57.559 -0.843 RESID 73 (S): CB 65.043 65.043 65.263 -0.220 RESID 73 (S): H 7.761 7.761 7.985 -0.224 RESID 74 (F): N 119.449 119.449 119.706 -0.257 RESID 74 (F): HA 5.482 5.482 5.544 -0.062 RESID 74 (F): C 174.185 174.185 175.131 -0.946 RESID 74 (F): CA 57.461 57.461 56.342 1.119 RESID 74 (F): CB 43.011 43.011 43.127 -0.116 RESID 74 (F): H 8.489 8.489 8.595 -0.106 RESID 75 (K): N 119.294 119.294 120.249 -0.955 RESID 75 (K): HA 4.959 4.959 4.895 0.064 RESID 75 (K): C 175.669 175.669 174.757 0.912 RESID 75 (K): CA 53.404 53.404 54.270 -0.866 RESID 75 (K): CB 37.239 37.239 36.426 0.813 RESID 75 (K): H 8.894 8.894 8.450 0.444 RESID 76 (L): N 121.201 121.201 120.782 0.419 RESID 76 (L): HA 4.372 4.372 4.553 -0.181 RESID 76 (L): C 177.075 177.075 177.011 0.064 RESID 76 (L): CA 55.778 55.778 54.844 0.934 RESID 76 (L): CB 41.641 41.641 42.080 -0.439 RESID 76 (L): H 9.023 9.023 8.856 0.167 RESID 77 (N): N 120.222 120.222 123.807 -3.585 RESID 77 (N): HA 4.673 4.673 4.688 -0.015 RESID 77 (N): C 175.669 175.669 175.375 0.294 RESID 77 (N): CA 51.802 51.802 53.373 -1.571 RESID 77 (N): CB 37.863 37.863 38.153 -0.290 RESID 77 (N): H 8.333 8.333 8.427 -0.094 RESID 78 (R): N 125.225 125.225 127.038 -1.813 RESID 78 (R): HA 4.213 4.213 4.431 -0.218 RESID 78 (R): C 176.607 176.607 176.753 -0.146 RESID 78 (R): CA 57.376 57.376 56.133 1.243 RESID 78 (R): CB 30.041 30.041 31.020 -0.979 RESID 78 (R): H 8.373 8.373 8.343 0.030 RESID 79 (K): N 119.831 119.831 117.154 2.677 RESID 79 (K): HA 4.205 4.205 4.584 -0.379 RESID 79 (K): C 177.075 177.075 176.352 0.723 RESID 79 (K): CA 57.143 57.143 55.344 1.799 RESID 79 (K): CB 32.341 32.341 31.857 0.484 RESID 79 (K): H 8.095 8.095 7.956 0.139 RESID 80 (K): N 119.767 119.767 121.595 -1.828 RESID 80 (K): HA 4.304 4.304 4.076 0.228 RESID 80 (K): C 176.607 176.607 177.910 -1.303 RESID 80 (K): CA 56.085 56.085 58.809 -2.724 RESID 80 (K): CB 33.017 33.017 32.084 0.933 RESID 80 (K): H 7.671 7.671 8.455 -0.784 RESID 81 (L): N 121.868 121.868 119.541 2.327 RESID 81 (L): HA 4.357 4.357 4.141 0.216 RESID 81 (L): C 177.214 177.214 177.650 -0.436 RESID 81 (L): CA 55.371 55.371 57.009 -1.638 RESID 81 (L): CB 42.487 42.487 42.372 0.115 RESID 81 (L): H 7.996 7.996 8.024 -0.028 RESID 82 (E): N 120.499 120.499 116.763 3.736 RESID 82 (E): HA 4.342 4.342 4.486 -0.144 RESID 82 (E): C 175.875 175.875 176.405 -0.530 RESID 82 (E): CA 56.331 56.331 55.322 1.009 RESID 82 (E): CB 30.322 30.322 29.678 0.644 RESID 82 (E): H 8.262 8.262 7.863 0.399 N HA C CA CB H RESID 4 (Q): 3.573 0.121 -1.282 -1.402 -0.306 0.425 RESID 5 (P): ----- -0.453 ----- 0.998 -0.554 ----- RESID 6 (G): ----- ----- 0.758 1.589 ----- ----- RESID 7 (K): -3.169 -0.088 1.583 0.433 -0.699 -0.701 RESID 8 (Y): -0.058 -0.359 -0.447 2.283 0.437 -0.380 RESID 9 (S): 0.712 0.105 -0.472 0.267 -0.315 -0.252 RESID 10 (Q): 0.306 0.007 -0.651 0.188 -0.886 0.050 RESID 11 (L): -1.774 0.000 1.579 0.231 -0.014 0.106 RESID 12 (V): 3.646 -0.251 -1.036 1.264 -0.284 0.521 RESID 13 (V): -1.085 -0.146 -0.545 0.899 0.516 0.189 RESID 14 (E): -2.324 0.056 0.434 -0.896 -0.104 0.510 RESID 15 (T): -0.081 -0.187 -0.899 0.255 -0.795 0.305 RESID 16 (I): 0.387 -0.239 1.727 1.786 0.697 0.428 RESID 17 (R): -0.216 -0.053 0.059 0.072 0.217 0.866 RESID 18 (R): 0.786 -0.116 0.283 0.431 -0.083 0.221 RESID 19 (L): 2.089 -0.208 1.742 1.406 -0.252 0.395 RESID 20 (G): -2.198 ----- 0.318 2.128 ----- -0.250 RESID 21 (E): -1.655 -0.158 2.753 1.880 1.577 0.982 RESID 22 (R): ----- -0.114 0.538 1.009 -0.328 ----- RESID 23 (N): -2.511 0.355 0.283 -1.297 -0.881 0.282 RESID 24 (G): -1.314 ----- -0.839 0.250 ----- -0.569 RESID 25 (S): -3.382 0.533 -1.216 0.435 1.202 0.294 RESID 26 (S): -0.316 0.456 -1.174 -1.477 1.417 -0.051 RESID 27 (L): -4.412 -0.177 0.177 0.701 -1.059 0.594 RESID 28 (A): -1.316 0.147 0.975 0.462 0.161 0.865 RESID 29 (K): 1.515 0.037 0.038 -0.036 0.648 0.227 RESID 30 (I): -0.048 -0.173 -0.246 -0.230 0.467 0.180 RESID 31 (Y): -1.203 -0.094 -2.077 -1.352 -0.478 1.108 RESID 32 (T): -0.957 -0.518 -0.769 0.343 -0.049 0.084 RESID 33 (E): -1.229 -0.192 0.495 -0.327 0.730 -0.158 RESID 34 (A): 2.508 -0.464 -0.423 0.955 -0.909 1.339 RESID 35 (K): -4.387 0.212 -0.759 -0.154 -0.450 -0.082 RESID 36 (K): -0.856 -0.181 0.797 0.225 0.436 -0.508 RESID 37 (V): 1.101 -0.066 1.077 1.405 0.994 0.569 RESID 38 (P): ----- -0.013 -0.058 0.500 0.021 ----- RESID 39 (W): -5.043 0.086 0.426 -1.977 0.172 -1.068 RESID 40 (F): 1.292 -0.354 -0.259 1.409 -0.020 0.333 RESID 41 (D): 0.415 -0.180 -0.410 0.502 -1.253 -0.866 RESID 42 (Q): 1.022 -0.378 1.616 0.815 -1.151 0.214 RESID 43 (Q): -0.746 -0.031 0.101 0.909 -0.145 0.466 RESID 44 (N): -0.677 0.049 -0.808 -0.632 1.129 -0.123 RESID 45 (G): 0.359 ----- -0.563 1.402 ----- 0.069 RESID 46 (R): 1.002 -0.445 -0.050 1.602 0.000 0.322 RESID 47 (T): -0.222 -0.375 -0.909 -0.811 -0.390 -0.080 RESID 48 (Y): -0.019 0.220 2.279 -2.202 -1.946 -0.125 RESID 49 (L): 1.809 -0.034 -0.922 0.378 0.586 0.377 RESID 50 (K): -0.601 -0.156 0.052 1.376 -0.030 0.107 RESID 51 (Y): -0.804 0.000 0.811 -1.397 -1.115 -0.069 RESID 52 (S): 1.105 -0.016 -0.876 0.845 0.478 -0.013 RESID 53 (I): -0.525 -0.217 -0.639 0.386 0.192 0.256 RESID 54 (K): -2.308 0.064 0.145 0.546 -0.037 -0.089 RESID 55 (A): -0.262 -0.075 0.025 0.106 -0.432 -0.262 RESID 56 (L): 0.577 0.321 1.239 -1.160 0.484 0.220 RESID 57 (V): 2.787 0.382 2.017 -1.032 0.453 0.405 RESID 58 (Q): 1.271 0.028 -0.164 0.457 -0.512 0.453 RESID 59 (N): -1.560 0.078 0.923 -1.750 -0.751 -0.133 RESID 60 (D): -0.390 0.149 -0.701 0.316 1.401 0.372 RESID 61 (T): 6.061 -0.112 0.775 1.609 -1.801 0.515 RESID 62 (L): -1.383 -0.227 -0.530 -1.424 -0.198 0.123 RESID 63 (L): -2.136 -0.143 0.085 -0.676 0.030 0.588 RESID 64 (Q): 0.678 -0.317 0.407 -0.561 -0.414 0.404 RESID 65 (V): 0.824 -0.440 1.436 0.605 -1.980 -0.348 RESID 66 (K): 1.113 -0.405 -0.443 2.124 -1.259 0.021 RESID 67 (G): 0.409 ----- -1.426 -1.137 ----- -0.538 RESID 68 (T): -2.764 0.112 0.061 -1.215 0.722 0.014 RESID 69 (G): 3.130 ----- 0.551 1.867 ----- 1.109 RESID 70 (A): ----- 0.227 -0.788 -1.125 0.182 ----- RESID 71 (N): -1.014 0.166 0.013 0.053 0.544 -0.203 RESID 72 (G): 0.108 ----- -0.206 0.651 ----- 0.805 RESID 73 (S): -3.968 -0.404 -0.051 -0.843 -0.220 -0.224 RESID 74 (F): -0.257 -0.062 -0.946 1.119 -0.116 -0.106 RESID 75 (K): -0.955 0.064 0.912 -0.866 0.813 0.444 RESID 76 (L): 0.419 -0.181 0.064 0.934 -0.439 0.167 RESID 77 (N): -3.585 -0.015 0.294 -1.571 -0.290 -0.094 RESID 78 (R): -1.813 -0.218 -0.146 1.243 -0.979 0.030 RESID 79 (K): 2.677 -0.379 0.723 1.799 0.484 0.139 RESID 80 (K): -1.828 0.228 -1.303 -2.724 0.933 -0.784 RESID 81 (L): 2.327 0.216 -0.436 -1.638 0.115 -0.028 RESID 82 (E): 3.736 -0.144 -0.530 1.009 0.644 0.399 DATA CS_STAT_INFO N RMS: 2.062 ppm Count: 74 Average Difference: 0.238 +/- 2.063 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 87 Average Difference: 0.038 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.924 ppm Count: 79 Average Difference: -0.060 +/- 0.928 ppm DATA CS_STAT_INFO CA RMS: 1.169 ppm Count: 80 Average Difference: -0.167 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 0.767 ppm Count: 73 Average Difference: 0.055 +/- 0.770 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 74 Average Difference: -0.146 +/- 0.453 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.270 4.270 4.240 0.030 RESID 3 (M): C 175.362 175.362 175.744 -0.382 RESID 3 (M): CA 55.318 55.318 57.352 -2.034 RESID 3 (M): CB 32.724 32.724 33.176 -0.452 RESID 4 (Q): N 122.983 122.983 118.725 4.258 RESID 4 (Q): HA 4.563 4.563 4.627 -0.064 RESID 4 (Q): C 173.835 173.835 174.592 -0.757 RESID 4 (Q): CA 53.521 53.521 53.661 -0.140 RESID 4 (Q): CB 28.765 28.765 29.333 -0.568 RESID 4 (Q): H 8.267 8.267 8.074 0.193 RESID 5 (P): HA 3.968 3.968 4.345 -0.377 RESID 5 (P): CA 63.992 63.992 63.287 0.705 RESID 5 (P): CB 31.696 31.696 32.058 -0.362 RESID 6 (G): C 175.512 175.512 174.444 1.068 RESID 6 (G): CA 46.036 46.036 44.554 1.482 RESID 7 (K): N 121.187 121.187 126.872 -5.685 RESID 7 (K): HA 4.152 4.152 4.044 0.108 RESID 7 (K): C 179.107 179.107 177.736 1.371 RESID 7 (K): CA 57.955 57.955 58.299 -0.344 RESID 7 (K): CB 31.641 31.641 32.561 -0.920 RESID 7 (K): H 7.788 7.788 8.687 -0.898 RESID 8 (Y): N 119.428 119.428 117.824 1.604 RESID 8 (Y): HA 4.302 4.302 4.627 -0.325 RESID 8 (Y): C 177.544 177.544 178.079 -0.535 RESID 8 (Y): CA 63.600 63.600 61.806 1.794 RESID 8 (Y): CB 38.170 38.170 38.085 0.085 RESID 8 (Y): H 8.197 8.197 8.695 -0.498 RESID 9 (S): N 116.845 116.845 114.419 2.426 RESID 9 (S): HA 4.241 4.241 4.155 0.086 RESID 9 (S): C 175.982 175.982 176.398 -0.416 RESID 9 (S): CA 62.258 62.258 61.843 0.415 RESID 9 (S): CB 62.254 62.254 62.781 -0.526 RESID 9 (S): H 8.279 8.279 8.749 -0.470 RESID 10 (Q): N 120.862 120.862 120.990 -0.128 RESID 10 (Q): HA 4.086 4.086 4.103 -0.017 RESID 10 (Q): C 177.779 177.779 178.029 -0.250 RESID 10 (Q): CA 58.742 58.742 58.650 0.092 RESID 10 (Q): CB 27.900 27.900 28.776 -0.876 RESID 10 (Q): H 7.765 7.765 7.863 -0.098 RESID 11 (L): N 119.752 119.752 121.234 -1.482 RESID 11 (L): HA 4.394 4.394 4.127 0.267 RESID 11 (L): C 180.357 180.357 178.521 1.836 RESID 11 (L): CA 57.715 57.715 57.931 -0.216 RESID 11 (L): CB 41.938 41.938 41.880 0.058 RESID 11 (L): H 7.805 7.805 7.916 -0.111 RESID 12 (V): N 122.619 122.619 119.018 3.601 RESID 12 (V): HA 3.331 3.331 3.491 -0.160 RESID 12 (V): C 176.841 176.841 177.920 -1.079 RESID 12 (V): CA 68.417 68.417 67.114 1.303 RESID 12 (V): CB 31.319 31.319 31.582 -0.263 RESID 12 (V): H 8.355 8.355 7.716 0.639 RESID 13 (V): N 118.472 118.472 119.834 -1.362 RESID 13 (V): HA 3.394 3.394 3.542 -0.148 RESID 13 (V): C 177.622 177.622 178.369 -0.747 RESID 13 (V): CA 67.767 67.767 66.748 1.019 RESID 13 (V): CB 31.904 31.904 31.412 0.492 RESID 13 (V): H 7.636 7.636 7.512 0.124 RESID 14 (E): N 117.137 117.137 119.194 -2.057 RESID 14 (E): HA 4.074 4.074 4.076 -0.002 RESID 14 (E): C 179.576 179.576 179.206 0.370 RESID 14 (E): CA 58.829 58.829 59.636 -0.807 RESID 14 (E): CB 29.400 29.400 29.209 0.191 RESID 14 (E): H 8.642 8.642 8.123 0.519 RESID 15 (T): N 116.678 116.678 117.457 -0.779 RESID 15 (T): HA 3.859 3.859 4.011 -0.151 RESID 15 (T): C 175.669 175.669 176.832 -1.163 RESID 15 (T): CA 67.743 67.743 67.058 0.685 RESID 15 (T): CB 67.761 67.761 68.475 -0.714 RESID 15 (T): H 8.354 8.354 8.093 0.261 RESID 16 (I): N 121.241 121.241 121.678 -0.437 RESID 16 (I): HA 3.504 3.504 3.790 -0.286 RESID 16 (I): C 179.576 179.576 177.756 1.820 RESID 16 (I): CA 66.854 66.854 65.182 1.672 RESID 16 (I): CB 38.208 38.208 37.614 0.594 RESID 16 (I): H 8.342 8.342 7.986 0.356 RESID 17 (R): N 120.540 120.540 119.932 0.608 RESID 17 (R): HA 3.982 3.982 3.957 0.025 RESID 17 (R): C 178.482 178.482 178.695 -0.213 RESID 17 (R): CA 59.527 59.527 59.586 -0.059 RESID 17 (R): CB 30.302 30.302 30.225 0.077 RESID 17 (R): H 8.496 8.496 7.565 0.931 RESID 18 (R): N 118.955 118.955 118.582 0.373 RESID 18 (R): HA 3.990 3.990 4.110 -0.120 RESID 18 (R): C 178.794 178.794 178.606 0.188 RESID 18 (R): CA 59.015 59.015 58.630 0.385 RESID 18 (R): CB 30.111 30.111 30.066 0.045 RESID 18 (R): H 8.257 8.257 8.151 0.106 RESID 19 (L): N 118.486 118.486 116.502 1.984 RESID 19 (L): HA 4.053 4.053 4.191 -0.138 RESID 19 (L): C 179.419 179.419 177.607 1.812 RESID 19 (L): CA 57.102 57.102 55.449 1.653 RESID 19 (L): CB 42.296 42.296 42.256 0.040 RESID 19 (L): H 8.179 8.179 7.853 0.326 RESID 20 (G): N 104.303 104.303 105.588 -1.285 RESID 20 (G): C 175.200 175.200 174.874 0.326 RESID 20 (G): CA 47.485 47.485 44.977 2.508 RESID 20 (G): H 7.520 7.520 7.495 0.025 RESID 21 (E): N 118.725 118.725 121.197 -2.472 RESID 21 (E): HA 4.220 4.220 4.296 -0.076 RESID 21 (E): C 179.280 179.280 176.287 2.993 RESID 21 (E): CA 57.569 57.569 55.560 2.009 RESID 21 (E): CB 29.980 29.980 28.745 1.235 RESID 21 (E): H 8.674 8.674 7.735 0.939 RESID 22 (R): HA 4.005 4.005 4.070 -0.065 RESID 22 (R): C 177.150 177.150 176.581 0.569 RESID 22 (R): CA 59.467 59.467 58.479 0.988 RESID 22 (R): CB 29.953 29.953 30.435 -0.482 RESID 23 (N): N 114.707 114.707 115.046 -0.339 RESID 23 (N): HA 4.998 4.998 4.706 0.292 RESID 23 (N): C 174.888 174.888 174.371 0.517 RESID 23 (N): CA 51.900 51.900 53.929 -2.029 RESID 23 (N): CB 38.504 38.504 40.366 -1.862 RESID 23 (N): H 8.662 8.662 8.158 0.504 RESID 24 (G): N 104.147 104.147 105.189 -1.042 RESID 24 (G): C 172.075 172.075 172.809 -0.734 RESID 24 (G): CA 44.700 44.700 44.619 0.081 RESID 24 (G): H 7.130 7.130 7.570 -0.440 RESID 25 (S): N 113.134 113.134 119.321 -6.187 RESID 25 (S): HA 5.329 5.329 4.754 0.575 RESID 25 (S): C 173.716 173.716 174.825 -1.109 RESID 25 (S): CA 57.259 57.259 57.184 0.075 RESID 25 (S): CB 66.600 66.600 64.292 2.308 RESID 25 (S): H 8.661 8.661 8.489 0.172 RESID 26 (S): N 121.159 121.159 121.807 -0.648 RESID 26 (S): HA 4.962 4.962 4.628 0.334 RESID 26 (S): C 174.732 174.732 175.690 -0.958 RESID 26 (S): CA 56.600 56.600 57.736 -1.136 RESID 26 (S): CB 65.369 65.369 64.167 1.202 RESID 26 (S): H 8.841 8.841 8.856 -0.015 RESID 27 (L): N 121.372 121.372 123.387 -2.015 RESID 27 (L): HA 4.105 4.105 4.153 -0.048 RESID 27 (L): C 177.935 177.935 178.080 -0.145 RESID 27 (L): CA 58.827 58.827 58.068 0.759 RESID 27 (L): CB 40.941 40.941 41.805 -0.864 RESID 27 (L): H 9.303 9.303 8.929 0.374 RESID 28 (A): N 119.606 119.606 120.722 -1.116 RESID 28 (A): HA 4.162 4.162 4.069 0.093 RESID 28 (A): C 180.279 180.279 179.736 0.543 RESID 28 (A): CA 55.725 55.725 55.240 0.485 RESID 28 (A): CB 18.247 18.247 18.171 0.076 RESID 28 (A): H 8.509 8.509 8.310 0.199 RESID 29 (K): N 120.138 120.138 118.543 1.595 RESID 29 (K): HA 4.129 4.129 4.069 0.060 RESID 29 (K): C 178.950 178.950 179.223 -0.273 RESID 29 (K): CA 58.585 58.585 58.947 -0.361 RESID 29 (K): CB 32.483 32.483 32.224 0.259 RESID 29 (K): H 7.873 7.873 7.522 0.351 RESID 30 (I): N 119.535 119.535 119.459 0.076 RESID 30 (I): HA 3.505 3.505 3.701 -0.196 RESID 30 (I): C 177.466 177.466 177.783 -0.317 RESID 30 (I): CA 65.361 65.361 65.286 0.075 RESID 30 (I): CB 38.622 38.622 38.182 0.440 RESID 30 (I): H 8.505 8.505 8.243 0.262 RESID 31 (Y): N 119.439 119.439 120.336 -0.897 RESID 31 (Y): HA 3.968 3.968 4.000 -0.032 RESID 31 (Y): C 175.513 175.513 177.568 -2.055 RESID 31 (Y): CA 60.900 60.900 61.750 -0.850 RESID 31 (Y): CB 37.939 37.939 38.352 -0.413 RESID 31 (Y): H 9.231 9.231 8.156 1.075 RESID 32 (T): N 113.378 113.378 114.191 -0.813 RESID 32 (T): HA 3.314 3.314 3.876 -0.562 RESID 32 (T): C 175.435 175.435 175.883 -0.448 RESID 32 (T): CA 66.900 66.900 66.021 0.879 RESID 32 (T): CB 68.631 68.631 68.461 0.170 RESID 32 (T): H 7.936 7.936 7.985 -0.049 RESID 33 (E): N 117.565 117.565 119.115 -1.550 RESID 33 (E): HA 4.050 4.050 4.246 -0.196 RESID 33 (E): C 178.716 178.716 177.597 1.119 RESID 33 (E): CA 57.200 57.200 57.378 -0.178 RESID 33 (E): CB 29.963 29.963 29.294 0.669 RESID 33 (E): H 7.359 7.359 7.790 -0.431 RESID 34 (A): N 124.323 124.323 122.044 2.279 RESID 34 (A): HA 3.629 3.629 3.877 -0.248 RESID 34 (A): C 177.232 177.232 177.315 -0.083 RESID 34 (A): CA 54.654 54.654 53.607 1.047 RESID 34 (A): CB 18.291 18.291 18.717 -0.426 RESID 34 (A): H 8.940 8.940 7.416 1.524 RESID 35 (K): N 110.920 110.920 115.009 -4.089 RESID 35 (K): HA 2.779 2.779 3.256 -0.476 RESID 35 (K): C 176.060 176.060 176.543 -0.483 RESID 35 (K): CA 56.704 56.704 56.461 0.243 RESID 35 (K): CB 30.798 30.798 31.111 -0.313 RESID 35 (K): H 7.277 7.277 7.359 -0.082 RESID 36 (K): N 116.850 116.850 119.569 -2.719 RESID 36 (K): HA 3.920 3.920 4.277 -0.357 RESID 36 (K): C 177.544 177.544 175.352 2.192 RESID 36 (K): CA 56.783 56.783 55.715 1.068 RESID 36 (K): CB 33.044 33.044 32.760 0.284 RESID 36 (K): H 6.808 6.808 7.333 -0.525 RESID 37 (V): N 120.331 120.331 118.583 1.748 RESID 37 (V): HA 4.144 4.144 4.355 -0.211 RESID 37 (V): C 177.134 177.134 174.871 2.263 RESID 37 (V): CA 60.228 60.228 58.005 2.223 RESID 37 (V): CB 31.061 31.061 31.316 -0.255 RESID 37 (V): H 7.413 7.413 7.202 0.211 RESID 38 (P): HA 4.306 4.306 4.355 -0.049 RESID 38 (P): C 176.763 176.763 176.568 0.195 RESID 38 (P): CA 65.420 65.420 64.768 0.652 RESID 38 (P): CB 31.961 31.961 32.083 -0.121 RESID 39 (W): N 110.211 110.211 114.901 -4.690 RESID 39 (W): HA 4.724 4.724 4.739 -0.015 RESID 39 (W): C 176.216 176.216 175.728 0.488 RESID 39 (W): CA 53.500 53.500 55.187 -1.687 RESID 39 (W): CB 28.927 28.927 29.077 -0.150 RESID 39 (W): H 6.356 6.356 7.357 -1.001 RESID 40 (F): N 124.624 124.624 123.942 0.682 RESID 40 (F): HA 3.696 3.696 4.055 -0.359 RESID 40 (F): C 174.966 174.966 175.530 -0.564 RESID 40 (F): CA 60.208 60.208 58.446 1.762 RESID 40 (F): CB 39.778 39.778 39.531 0.247 RESID 40 (F): H 7.282 7.282 7.045 0.237 RESID 41 (D): N 127.204 127.204 128.351 -1.147 RESID 41 (D): HA 4.642 4.642 4.673 -0.031 RESID 41 (D): C 175.904 175.904 175.864 0.040 RESID 41 (D): CA 53.329 53.329 53.415 -0.086 RESID 41 (D): CB 41.280 41.280 42.493 -1.213 RESID 41 (D): H 7.038 7.038 8.169 -1.131 RESID 42 (Q): N 125.531 125.531 124.033 1.498 RESID 42 (Q): HA 4.177 4.177 4.477 -0.300 RESID 42 (Q): C 178.169 178.169 176.484 1.685 RESID 42 (Q): CA 57.959 57.959 57.103 0.856 RESID 42 (Q): CB 27.522 27.522 28.689 -1.167 RESID 42 (Q): H 9.072 9.072 8.783 0.289 RESID 43 (Q): N 118.221 118.221 119.330 -1.109 RESID 43 (Q): HA 4.327 4.327 4.369 -0.042 RESID 43 (Q): C 177.154 177.154 177.636 -0.482 RESID 43 (Q): CA 58.141 58.141 56.992 1.149 RESID 43 (Q): CB 29.254 29.254 29.628 -0.374 RESID 43 (Q): H 8.356 8.356 7.821 0.535 RESID 44 (N): N 115.402 115.402 117.426 -2.024 RESID 44 (N): HA 4.731 4.731 4.548 0.183 RESID 44 (N): C 175.200 175.200 176.544 -1.344 RESID 44 (N): CA 52.600 52.600 54.177 -1.577 RESID 44 (N): CB 41.059 41.059 39.054 2.005 RESID 44 (N): H 8.163 8.163 8.485 -0.322 RESID 45 (G): N 109.680 109.680 108.725 0.955 RESID 45 (G): C 175.200 175.200 175.591 -0.391 RESID 45 (G): CA 48.200 48.200 46.777 1.423 RESID 45 (G): H 8.094 8.094 8.023 0.071 RESID 46 (R): N 121.367 121.367 120.124 1.243 RESID 46 (R): HA 3.889 3.889 4.378 -0.489 RESID 46 (R): C 178.091 178.091 177.926 0.165 RESID 46 (R): CA 60.870 60.870 59.956 0.914 RESID 46 (R): CB 29.283 29.283 29.924 -0.641 RESID 46 (R): H 8.893 8.893 8.380 0.513 RESID 47 (T): N 116.630 116.630 117.010 -0.380 RESID 47 (T): HA 3.668 3.668 4.064 -0.396 RESID 47 (T): C 176.060 176.060 176.850 -0.790 RESID 47 (T): CA 66.345 66.345 67.067 -0.722 RESID 47 (T): CB 67.794 67.794 68.253 -0.459 RESID 47 (T): H 7.397 7.397 7.595 -0.198 RESID 48 (Y): N 120.826 120.826 120.744 0.082 RESID 48 (Y): HA 4.413 4.413 4.263 0.150 RESID 48 (Y): C 180.279 180.279 178.172 2.107 RESID 48 (Y): CA 57.920 57.920 59.867 -1.947 RESID 48 (Y): CB 35.100 35.100 36.931 -1.831 RESID 48 (Y): H 7.529 7.529 7.394 0.135 RESID 49 (L): N 120.670 120.670 120.462 0.208 RESID 49 (L): HA 4.063 4.063 4.121 -0.058 RESID 49 (L): C 178.091 178.091 179.043 -0.952 RESID 49 (L): CA 58.259 58.259 58.306 -0.047 RESID 49 (L): CB 42.259 42.259 41.775 0.484 RESID 49 (L): H 8.847 8.847 8.700 0.147 RESID 50 (K): N 119.596 119.596 119.308 0.288 RESID 50 (K): HA 3.770 3.770 3.889 -0.119 RESID 50 (K): C 179.263 179.263 179.125 0.138 RESID 50 (K): CA 60.637 60.637 59.374 1.263 RESID 50 (K): CB 31.998 31.998 32.108 -0.110 RESID 50 (K): H 8.001 8.001 7.817 0.184 RESID 51 (Y): N 118.606 118.606 119.036 -0.430 RESID 51 (Y): HA 4.299 4.299 4.294 0.005 RESID 51 (Y): C 179.107 179.107 178.347 0.760 RESID 51 (Y): CA 60.238 60.238 61.613 -1.375 RESID 51 (Y): CB 37.337 37.337 38.500 -1.163 RESID 51 (Y): H 8.274 8.274 8.250 0.024 RESID 52 (S): N 117.699 117.699 117.057 0.642 RESID 52 (S): HA 4.227 4.227 4.176 0.051 RESID 52 (S): C 175.669 175.669 176.664 -0.995 RESID 52 (S): CA 63.312 63.312 62.705 0.607 RESID 52 (S): CB 63.520 63.520 63.114 0.406 RESID 52 (S): H 8.303 8.303 8.110 0.193 RESID 53 (I): N 121.571 121.571 122.896 -1.325 RESID 53 (I): HA 3.281 3.281 3.447 -0.166 RESID 53 (I): C 176.685 176.685 177.156 -0.471 RESID 53 (I): CA 66.039 66.039 65.725 0.314 RESID 53 (I): CB 37.522 37.522 37.489 0.033 RESID 53 (I): H 8.543 8.543 8.304 0.239 RESID 54 (K): N 117.799 117.799 119.964 -2.165 RESID 54 (K): HA 3.877 3.877 3.839 0.038 RESID 54 (K): C 179.107 179.107 178.774 0.333 RESID 54 (K): CA 59.852 59.852 59.694 0.158 RESID 54 (K): CB 32.014 32.014 32.239 -0.225 RESID 54 (K): H 7.572 7.572 7.835 -0.263 RESID 55 (A): N 121.284 121.284 121.610 -0.326 RESID 55 (A): HA 4.115 4.115 4.129 -0.014 RESID 55 (A): C 180.201 180.201 179.691 0.510 RESID 55 (A): CA 54.997 54.997 54.930 0.067 RESID 55 (A): CB 17.920 17.920 18.485 -0.565 RESID 55 (A): H 7.669 7.669 7.854 -0.185 RESID 56 (L): N 119.236 119.236 118.565 0.671 RESID 56 (L): HA 4.420 4.420 4.068 0.352 RESID 56 (L): C 179.966 179.966 178.866 1.100 RESID 56 (L): CA 56.094 56.094 57.245 -1.151 RESID 56 (L): CB 42.361 42.361 41.843 0.518 RESID 56 (L): H 8.302 8.302 7.828 0.474 RESID 57 (V): N 122.357 122.357 119.337 3.020 RESID 57 (V): HA 4.367 4.367 3.957 0.410 RESID 57 (V): C 180.669 180.669 178.728 1.941 RESID 57 (V): CA 65.106 65.106 66.112 -1.006 RESID 57 (V): CB 32.006 32.006 31.569 0.437 RESID 57 (V): H 8.555 8.555 8.155 0.400 RESID 58 (Q): N 120.472 120.472 119.426 1.046 RESID 58 (Q): HA 4.125 4.125 4.093 0.032 RESID 58 (Q): C 177.154 177.154 177.314 -0.160 RESID 58 (Q): CA 58.820 58.820 58.460 0.360 RESID 58 (Q): CB 28.200 28.200 28.770 -0.570 RESID 58 (Q): H 8.078 8.078 7.858 0.220 RESID 59 (N): N 114.176 114.176 114.714 -0.538 RESID 59 (N): HA 4.879 4.879 4.791 0.088 RESID 59 (N): C 175.122 175.122 174.302 0.820 RESID 59 (N): CA 51.580 51.580 53.331 -1.751 RESID 59 (N): CB 37.696 37.696 38.624 -0.929 RESID 59 (N): H 7.704 7.704 7.746 -0.042 RESID 60 (D): N 113.376 113.376 115.135 -1.759 RESID 60 (D): HA 4.463 4.463 4.312 0.151 RESID 60 (D): C 175.279 175.279 176.037 -0.758 RESID 60 (D): CA 56.072 56.072 55.821 0.251 RESID 60 (D): CB 39.909 39.909 38.886 1.023 RESID 60 (D): H 7.900 7.900 7.719 0.181 RESID 61 (T): N 117.382 117.382 111.264 6.118 RESID 61 (T): HA 4.097 4.097 4.153 -0.056 RESID 61 (T): C 174.966 174.966 174.296 0.670 RESID 61 (T): CA 67.141 67.141 65.491 1.650 RESID 61 (T): CB 68.143 68.143 69.673 -1.530 RESID 61 (T): H 8.776 8.776 8.143 0.633 RESID 62 (L): N 118.406 118.406 120.174 -1.768 RESID 62 (L): HA 5.163 5.163 5.291 -0.128 RESID 62 (L): C 175.122 175.122 175.861 -0.739 RESID 62 (L): CA 51.841 51.841 53.304 -1.463 RESID 62 (L): CB 45.465 45.465 45.334 0.131 RESID 62 (L): H 7.653 7.653 7.578 0.075 RESID 63 (L): N 119.075 119.075 122.125 -3.050 RESID 63 (L): HA 4.650 4.650 4.693 -0.043 RESID 63 (L): C 175.904 175.904 175.912 -0.008 RESID 63 (L): CA 53.024 53.024 53.757 -0.733 RESID 63 (L): CB 44.041 44.041 43.775 0.266 RESID 63 (L): H 9.145 9.145 8.681 0.464 RESID 64 (Q): N 123.978 123.978 125.158 -1.180 RESID 64 (Q): HA 4.576 4.576 4.404 0.172 RESID 64 (Q): C 175.435 175.435 175.983 -0.548 RESID 64 (Q): CA 55.026 55.026 55.970 -0.944 RESID 64 (Q): CB 29.256 29.256 28.544 0.712 RESID 64 (Q): H 8.995 8.995 8.935 0.060 RESID 65 (V): N 126.750 126.750 129.665 -2.915 RESID 65 (V): HA 4.025 4.025 4.154 -0.129 RESID 65 (V): C 175.747 175.747 174.907 0.840 RESID 65 (V): CA 61.920 61.920 61.008 0.912 RESID 65 (V): CB 32.502 32.502 29.587 2.915 RESID 65 (V): H 8.520 8.520 8.592 -0.072 RESID 66 (K): N 124.150 124.150 121.481 2.669 RESID 66 (K): HA 4.212 4.212 3.817 0.395 RESID 66 (K): C 176.607 176.607 177.402 -0.795 RESID 66 (K): CA 56.776 56.776 56.814 -0.038 RESID 66 (K): CB 33.019 33.019 32.156 0.863 RESID 66 (K): H 8.311 8.311 7.490 0.821 RESID 67 (G): N 109.952 109.952 114.661 -4.709 RESID 67 (G): C 173.716 173.716 173.927 -0.211 RESID 67 (G): CA 44.902 44.902 45.960 -1.058 RESID 67 (G): H 8.401 8.401 8.316 0.085 RESID 68 (T): N 111.619 111.619 115.621 -4.002 RESID 68 (T): HA 4.399 4.399 3.947 0.452 RESID 68 (T): C 175.279 175.279 174.817 0.462 RESID 68 (T): CA 61.243 61.243 62.964 -1.721 RESID 68 (T): CB 69.860 69.860 67.528 2.332 RESID 68 (T): H 8.032 8.032 8.456 -0.424 RESID 69 (G): N 111.951 111.951 105.312 6.639 RESID 69 (G): C 174.572 174.572 173.350 1.222 RESID 69 (G): CA 45.580 45.580 45.126 0.454 RESID 69 (G): H 8.581 8.581 8.339 0.242 RESID 70 (A): HA 4.302 4.302 4.686 -0.384 RESID 70 (A): C 177.774 177.774 176.186 1.588 RESID 70 (A): CA 53.061 53.061 51.437 1.624 RESID 70 (A): CB 18.921 18.921 19.750 -0.829 RESID 71 (N): N 115.782 115.782 117.000 -1.218 RESID 71 (N): HA 4.880 4.880 4.568 0.312 RESID 71 (N): C 174.966 174.966 175.433 -0.467 RESID 71 (N): CA 52.744 52.744 55.049 -2.305 RESID 71 (N): CB 39.217 39.217 39.035 0.182 RESID 71 (N): H 8.151 8.151 8.582 -0.431 RESID 72 (G): N 107.783 107.783 104.311 3.472 RESID 72 (G): C 172.700 172.700 172.283 0.417 RESID 72 (G): CA 44.902 44.902 44.698 0.204 RESID 72 (G): H 8.051 8.051 7.654 0.397 RESID 73 (S): N 114.063 114.063 120.899 -6.836 RESID 73 (S): HA 4.484 4.484 4.612 -0.128 RESID 73 (S): C 172.480 172.480 172.729 -0.249 RESID 73 (S): CA 56.717 56.717 57.819 -1.102 RESID 73 (S): CB 65.043 65.043 64.569 0.474 RESID 73 (S): H 7.761 7.761 8.122 -0.361 RESID 74 (F): N 119.449 119.449 118.500 0.949 RESID 74 (F): HA 5.482 5.482 5.542 -0.060 RESID 74 (F): C 174.185 174.185 174.860 -0.675 RESID 74 (F): CA 57.461 57.461 56.714 0.747 RESID 74 (F): CB 43.011 43.011 43.397 -0.386 RESID 74 (F): H 8.489 8.489 8.355 0.134 RESID 75 (K): N 119.294 119.294 120.365 -1.071 RESID 75 (K): HA 4.959 4.959 4.881 0.078 RESID 75 (K): C 175.669 175.669 174.663 1.006 RESID 75 (K): CA 53.404 53.404 54.365 -0.961 RESID 75 (K): CB 37.239 37.239 36.141 1.098 RESID 75 (K): H 8.894 8.894 8.334 0.560 RESID 76 (L): N 121.201 121.201 121.128 0.073 RESID 76 (L): HA 4.372 4.372 4.519 -0.147 RESID 76 (L): C 177.075 177.075 176.498 0.577 RESID 76 (L): CA 55.778 55.778 54.838 0.940 RESID 76 (L): CB 41.641 41.641 41.384 0.257 RESID 76 (L): H 9.023 9.023 8.789 0.234 RESID 77 (N): N 120.222 120.222 123.066 -2.844 RESID 77 (N): HA 4.673 4.673 4.719 -0.046 RESID 77 (N): C 175.669 175.669 174.802 0.867 RESID 77 (N): CA 51.802 51.802 52.772 -0.970 RESID 77 (N): CB 37.863 37.863 40.004 -2.141 RESID 77 (N): H 8.333 8.333 8.289 0.044 RESID 78 (R): N 125.225 125.225 123.564 1.661 RESID 78 (R): HA 4.213 4.213 4.395 -0.182 RESID 78 (R): C 176.607 176.607 176.074 0.533 RESID 78 (R): CA 57.376 57.376 56.226 1.150 RESID 78 (R): CB 30.041 30.041 30.786 -0.745 RESID 78 (R): H 8.373 8.373 8.487 -0.114 RESID 79 (K): N 119.831 119.831 122.690 -2.859 RESID 79 (K): HA 4.205 4.205 4.007 0.198 RESID 79 (K): C 177.075 177.075 176.980 0.095 RESID 79 (K): CA 57.143 57.143 57.283 -0.140 RESID 79 (K): CB 32.341 32.341 31.758 0.583 RESID 79 (K): H 8.095 8.095 8.930 -0.835 RESID 80 (K): N 119.767 119.767 118.757 1.010 RESID 80 (K): HA 4.304 4.304 4.210 0.094 RESID 80 (K): C 176.607 176.607 177.572 -0.965 RESID 80 (K): CA 56.085 56.085 57.632 -1.547 RESID 80 (K): CB 33.017 33.017 31.551 1.466 RESID 80 (K): H 7.671 7.671 8.545 -0.874 RESID 81 (L): N 121.868 121.868 120.287 1.581 RESID 81 (L): HA 4.357 4.357 4.120 0.237 RESID 81 (L): C 177.214 177.214 177.399 -0.185 RESID 81 (L): CA 55.371 55.371 56.501 -1.130 RESID 81 (L): CB 42.487 42.487 41.792 0.695 RESID 81 (L): H 7.996 7.996 7.876 0.120 RESID 82 (E): N 120.499 120.499 114.765 5.734 RESID 82 (E): HA 4.342 4.342 4.001 0.341 RESID 82 (E): C 175.875 175.875 176.538 -0.663 RESID 82 (E): CA 56.331 56.331 56.815 -0.484 RESID 82 (E): CB 30.322 30.322 27.762 2.560 RESID 82 (E): H 8.262 8.262 7.885 0.377 N HA C CA CB H RESID 4 (Q): 4.258 -0.064 -0.757 -0.140 -0.568 0.193 RESID 5 (P): ----- -0.377 ----- 0.705 -0.362 ----- RESID 6 (G): ----- ----- 1.068 1.482 ----- ----- RESID 7 (K): -5.685 0.108 1.371 -0.344 -0.920 -0.898 RESID 8 (Y): 1.604 -0.325 -0.535 1.794 0.085 -0.498 RESID 9 (S): 2.426 0.086 -0.416 0.415 -0.526 -0.470 RESID 10 (Q): -0.128 -0.017 -0.250 0.092 -0.876 -0.098 RESID 11 (L): -1.482 0.267 1.836 -0.216 0.058 -0.111 RESID 12 (V): 3.601 -0.160 -1.079 1.303 -0.263 0.639 RESID 13 (V): -1.362 -0.148 -0.747 1.019 0.492 0.124 RESID 14 (E): -2.057 -0.002 0.370 -0.807 0.191 0.519 RESID 15 (T): -0.779 -0.151 -1.163 0.685 -0.714 0.261 RESID 16 (I): -0.437 -0.286 1.820 1.672 0.594 0.356 RESID 17 (R): 0.608 0.025 -0.213 -0.059 0.077 0.931 RESID 18 (R): 0.373 -0.120 0.188 0.385 0.045 0.106 RESID 19 (L): 1.984 -0.138 1.812 1.653 0.040 0.326 RESID 20 (G): -1.285 ----- 0.326 2.508 ----- 0.025 RESID 21 (E): -2.472 -0.076 2.993 2.009 1.235 0.939 RESID 22 (R): ----- -0.065 0.569 0.988 -0.482 ----- RESID 23 (N): -0.339 0.292 0.517 -2.029 -1.862 0.504 RESID 24 (G): -1.042 ----- -0.734 0.081 ----- -0.440 RESID 25 (S): -6.187 0.575 -1.109 0.075 2.308 0.172 RESID 26 (S): -0.648 0.334 -0.958 -1.136 1.202 -0.015 RESID 27 (L): -2.015 -0.048 -0.145 0.759 -0.864 0.374 RESID 28 (A): -1.116 0.093 0.543 0.485 0.076 0.199 RESID 29 (K): 1.595 0.060 -0.273 -0.361 0.259 0.351 RESID 30 (I): 0.076 -0.196 -0.317 0.075 0.440 0.262 RESID 31 (Y): -0.897 -0.032 -2.055 -0.850 -0.413 1.075 RESID 32 (T): -0.813 -0.562 -0.448 0.879 0.170 -0.049 RESID 33 (E): -1.550 -0.196 1.119 -0.178 0.669 -0.431 RESID 34 (A): 2.279 -0.248 -0.083 1.047 -0.426 1.524 RESID 35 (K): -4.089 -0.476 -0.483 0.243 -0.313 -0.082 RESID 36 (K): -2.719 -0.357 2.192 1.068 0.284 -0.525 RESID 37 (V): 1.748 -0.211 2.263 2.223 -0.255 0.211 RESID 38 (P): ----- -0.049 0.195 0.652 -0.121 ----- RESID 39 (W): -4.690 -0.015 0.488 -1.687 -0.150 -1.001 RESID 40 (F): 0.682 -0.359 -0.564 1.762 0.247 0.237 RESID 41 (D): -1.147 -0.031 0.040 -0.086 -1.213 -1.131 RESID 42 (Q): 1.498 -0.300 1.685 0.856 -1.167 0.289 RESID 43 (Q): -1.109 -0.042 -0.482 1.149 -0.374 0.535 RESID 44 (N): -2.024 0.183 -1.344 -1.577 2.005 -0.322 RESID 45 (G): 0.955 ----- -0.391 1.423 ----- 0.071 RESID 46 (R): 1.243 -0.489 0.165 0.914 -0.641 0.513 RESID 47 (T): -0.380 -0.396 -0.790 -0.722 -0.459 -0.198 RESID 48 (Y): 0.082 0.150 2.107 -1.947 -1.831 0.135 RESID 49 (L): 0.208 -0.058 -0.952 -0.047 0.484 0.147 RESID 50 (K): 0.288 -0.119 0.138 1.263 -0.110 0.184 RESID 51 (Y): -0.430 0.005 0.760 -1.375 -1.163 0.024 RESID 52 (S): 0.642 0.051 -0.995 0.607 0.406 0.193 RESID 53 (I): -1.325 -0.166 -0.471 0.314 0.033 0.239 RESID 54 (K): -2.165 0.038 0.333 0.158 -0.225 -0.263 RESID 55 (A): -0.326 -0.014 0.510 0.067 -0.565 -0.185 RESID 56 (L): 0.671 0.352 1.100 -1.151 0.518 0.474 RESID 57 (V): 3.020 0.410 1.941 -1.006 0.437 0.400 RESID 58 (Q): 1.046 0.032 -0.160 0.360 -0.570 0.220 RESID 59 (N): -0.538 0.088 0.820 -1.751 -0.929 -0.042 RESID 60 (D): -1.759 0.151 -0.758 0.251 1.023 0.181 RESID 61 (T): 6.118 -0.056 0.670 1.650 -1.530 0.633 RESID 62 (L): -1.768 -0.128 -0.739 -1.463 0.131 0.075 RESID 63 (L): -3.050 -0.043 -0.008 -0.733 0.266 0.464 RESID 64 (Q): -1.180 0.172 -0.548 -0.944 0.712 0.060 RESID 65 (V): -2.915 -0.129 0.840 0.912 2.915 -0.072 RESID 66 (K): 2.669 0.395 -0.795 -0.038 0.863 0.821 RESID 67 (G): -4.709 ----- -0.211 -1.058 ----- 0.085 RESID 68 (T): -4.002 0.452 0.462 -1.721 2.332 -0.424 RESID 69 (G): 6.639 ----- 1.222 0.454 ----- 0.242 RESID 70 (A): ----- -0.384 1.588 1.624 -0.829 ----- RESID 71 (N): -1.218 0.312 -0.467 -2.305 0.182 -0.431 RESID 72 (G): 3.472 ----- 0.417 0.204 ----- 0.397 RESID 73 (S): -6.836 -0.128 -0.249 -1.102 0.474 -0.361 RESID 74 (F): 0.949 -0.060 -0.675 0.747 -0.386 0.134 RESID 75 (K): -1.071 0.078 1.006 -0.961 1.098 0.560 RESID 76 (L): 0.073 -0.147 0.577 0.940 0.257 0.234 RESID 77 (N): -2.844 -0.046 0.867 -0.970 -2.141 0.044 RESID 78 (R): 1.661 -0.182 0.533 1.150 -0.745 -0.114 RESID 79 (K): -2.859 0.198 0.095 -0.140 0.583 -0.835 RESID 80 (K): 1.010 0.094 -0.965 -1.547 1.466 -0.874 RESID 81 (L): 1.581 0.237 -0.185 -1.130 0.695 0.120 RESID 82 (E): 5.734 0.341 -0.663 -0.484 2.560 0.377 DATA CS_STAT_INFO N RMS: 2.598 ppm Count: 74 Average Difference: 0.333 +/- 2.594 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 87 Average Difference: 0.018 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.993 ppm Count: 79 Average Difference: -0.164 +/- 0.985 ppm DATA CS_STAT_INFO CA RMS: 1.136 ppm Count: 80 Average Difference: -0.088 +/- 1.140 ppm DATA CS_STAT_INFO CB RMS: 0.968 ppm Count: 73 Average Difference: -0.048 +/- 0.974 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 74 Average Difference: -0.099 +/- 0.470 ppm