For BMRB entry 25299: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.253 116.253 115.744 0.509 RESID 5 (S): HA 4.435 4.435 4.353 0.082 RESID 5 (S): C 175.527 175.527 174.504 1.023 RESID 5 (S): CA 58.538 58.538 58.774 -0.236 RESID 5 (S): CB 63.767 63.767 63.316 0.451 RESID 5 (S): H 8.339 8.339 8.172 0.167 RESID 6 (D): N 122.167 122.167 121.487 0.680 RESID 6 (D): HA 4.609 4.609 4.694 -0.085 RESID 6 (D): C 175.984 175.984 175.780 0.204 RESID 6 (D): CA 54.709 54.709 53.732 0.977 RESID 6 (D): CB 40.938 40.938 41.566 -0.628 RESID 6 (D): H 8.374 8.374 7.854 0.520 RESID 7 (Q): N 119.425 119.425 123.555 -4.130 RESID 7 (Q): HA 4.333 4.333 4.299 0.034 RESID 7 (Q): C 175.647 175.647 176.616 -0.969 RESID 7 (Q): CA 56.030 56.030 55.975 0.055 RESID 7 (Q): CB 29.352 29.352 29.417 -0.065 RESID 7 (Q): H 8.246 8.246 8.439 -0.193 RESID 8 (E): N 121.318 121.318 121.252 0.066 RESID 8 (E): HA 4.260 4.260 4.210 0.050 RESID 8 (E): C 175.671 175.671 175.935 -0.264 RESID 8 (E): CA 56.413 56.413 57.233 -0.821 RESID 8 (E): CB 30.257 30.257 29.881 0.376 RESID 8 (E): H 8.292 8.292 8.661 -0.369 RESID 9 (A): N 125.112 125.112 121.764 3.348 RESID 9 (A): HA 4.304 4.304 4.379 -0.075 RESID 9 (A): C 176.900 176.900 175.537 1.363 RESID 9 (A): CA 52.340 52.340 51.301 1.039 RESID 9 (A): CB 19.157 19.157 20.977 -1.821 RESID 9 (A): H 8.256 8.256 7.515 0.741 RESID 10 (K): N 122.022 122.022 121.519 0.503 RESID 10 (K): HA 4.624 4.624 4.591 0.033 RESID 10 (K): CA 54.024 54.024 54.774 -0.750 RESID 10 (K): CB 32.507 32.507 32.748 -0.241 RESID 10 (K): H 8.304 8.304 8.684 -0.380 RESID 11 (P): C 176.611 176.611 176.050 0.561 RESID 11 (P): CA 62.980 62.980 62.618 0.362 RESID 11 (P): CB 32.158 32.158 32.474 -0.316 RESID 12 (S): N 116.675 116.675 113.331 3.344 RESID 12 (S): HA 4.508 4.508 4.602 -0.094 RESID 12 (S): C 174.635 174.635 175.502 -0.867 RESID 12 (S): CA 58.109 58.109 58.811 -0.702 RESID 12 (S): CB 63.719 63.719 63.314 0.405 RESID 12 (S): H 8.597 8.597 8.521 0.076 RESID 13 (T): N 115.633 115.633 114.081 1.552 RESID 13 (T): HA 4.362 4.362 4.073 0.289 RESID 13 (T): C 174.250 174.250 175.588 -1.338 RESID 13 (T): CA 61.927 61.927 64.753 -2.826 RESID 13 (T): CB 69.536 69.536 68.533 1.003 RESID 13 (T): H 8.257 8.257 7.972 0.285 RESID 14 (E): N 122.868 122.868 119.285 3.583 RESID 14 (E): HA 4.275 4.275 4.270 0.005 RESID 14 (E): C 175.478 175.478 176.615 -1.137 RESID 14 (E): CA 56.605 56.605 57.244 -0.639 RESID 14 (E): CB 30.353 30.353 29.893 0.460 RESID 14 (E): H 8.390 8.390 8.676 -0.286 RESID 15 (D): N 121.875 121.875 118.031 3.844 RESID 15 (D): HA 4.638 4.638 4.596 0.042 RESID 15 (D): C 175.936 175.936 177.006 -1.070 RESID 15 (D): CA 54.153 54.153 54.885 -0.732 RESID 15 (D): CB 41.206 41.206 41.734 -0.528 RESID 15 (D): H 8.420 8.420 8.018 0.402 RESID 16 (L): N 123.427 123.427 118.584 4.843 RESID 16 (L): HA 4.348 4.348 4.474 -0.126 RESID 16 (L): C 177.791 177.791 177.043 0.748 RESID 16 (L): CA 55.211 55.211 55.448 -0.237 RESID 16 (L): CB 42.115 42.115 42.556 -0.441 RESID 16 (L): H 8.386 8.386 7.587 0.799 RESID 17 (G): N 108.798 108.798 106.486 2.312 RESID 17 (G): C 173.623 173.623 174.765 -1.142 RESID 17 (G): CA 45.514 45.514 45.114 0.400 RESID 17 (G): H 8.478 8.478 8.356 0.122 RESID 18 (D): N 120.345 120.345 119.372 0.973 RESID 18 (D): HA 4.406 4.406 4.531 -0.125 RESID 18 (D): C 176.057 176.057 176.190 -0.133 RESID 18 (D): CA 54.292 54.292 53.861 0.431 RESID 18 (D): CB 41.126 41.126 40.372 0.754 RESID 18 (D): H 8.238 8.238 8.195 0.043 RESID 19 (K): N 121.168 121.168 116.572 4.596 RESID 19 (K): HA 4.347 4.347 3.882 0.465 RESID 19 (K): C 176.370 176.370 175.278 1.092 RESID 19 (K): CA 56.264 56.264 57.163 -0.899 RESID 19 (K): CB 32.487 32.487 30.306 2.181 RESID 19 (K): H 8.310 8.310 8.229 0.081 RESID 20 (K): N 122.016 122.016 115.265 6.751 RESID 20 (K): HA 4.319 4.319 4.014 0.305 RESID 20 (K): C 176.394 176.394 175.808 0.586 RESID 20 (K): CA 56.418 56.418 57.069 -0.651 RESID 20 (K): CB 32.520 32.520 29.926 2.594 RESID 20 (K): H 8.374 8.374 8.459 -0.085 RESID 21 (E): N 121.742 121.742 112.521 9.221 RESID 21 (E): HA 4.319 4.319 4.007 0.312 RESID 21 (E): C 176.514 176.514 176.551 -0.037 RESID 21 (E): CA 56.828 56.828 57.090 -0.262 RESID 21 (E): CB 30.076 30.076 28.194 1.882 RESID 21 (E): H 8.504 8.504 8.515 -0.012 RESID 22 (G): N 109.504 109.504 107.787 1.717 RESID 22 (G): C 173.069 173.069 174.400 -1.331 RESID 22 (G): CA 45.249 45.249 44.461 0.788 RESID 22 (G): H 8.457 8.457 7.366 1.091 RESID 23 (E): N 119.664 119.664 119.478 0.186 RESID 23 (E): HA 4.261 4.261 4.328 -0.067 RESID 23 (E): C 173.912 173.912 175.642 -1.730 RESID 23 (E): CA 56.669 56.669 56.432 0.237 RESID 23 (E): CB 30.833 30.833 30.288 0.545 RESID 23 (E): H 8.262 8.262 8.460 -0.198 RESID 24 (Y): N 119.210 119.210 113.642 5.568 RESID 24 (Y): HA 5.117 5.117 4.862 0.255 RESID 24 (Y): C 175.310 175.310 174.080 1.230 RESID 24 (Y): CA 57.383 57.383 55.753 1.630 RESID 24 (Y): CB 41.585 41.585 40.711 0.874 RESID 24 (Y): H 8.355 8.355 7.599 0.756 RESID 25 (I): N 116.730 116.730 121.500 -4.770 RESID 25 (I): HA 4.827 4.827 4.002 0.825 RESID 25 (I): C 173.060 173.060 175.550 -2.490 RESID 25 (I): CA 59.604 59.604 61.464 -1.860 RESID 25 (I): CB 42.839 42.839 39.644 3.196 RESID 25 (I): H 9.202 9.202 8.710 0.492 RESID 26 (K): N 123.966 123.966 126.233 -2.267 RESID 26 (K): HA 4.696 4.696 4.690 0.006 RESID 26 (K): C 175.118 175.118 175.951 -0.833 RESID 26 (K): CA 55.041 55.041 54.968 0.073 RESID 26 (K): CB 33.756 33.756 33.590 0.166 RESID 26 (K): H 8.622 8.622 8.571 0.051 RESID 27 (L): N 124.075 124.075 122.109 1.966 RESID 27 (L): C 175.478 175.478 176.313 -0.835 RESID 27 (L): CA 52.900 52.900 55.234 -2.334 RESID 27 (L): CB 46.626 46.626 42.686 3.940 RESID 27 (L): H 8.987 8.987 7.400 1.587 RESID 28 (K): N 120.606 120.606 126.758 -6.152 RESID 28 (K): C 173.695 173.695 175.059 -1.364 RESID 28 (K): CA 54.972 54.972 54.989 -0.017 RESID 28 (K): CB 34.937 34.937 34.247 0.690 RESID 28 (K): H 8.657 8.657 8.327 0.330 RESID 29 (V): N 123.987 123.987 121.425 2.562 RESID 29 (V): HA 5.088 5.088 5.034 0.054 RESID 29 (V): C 175.695 175.695 174.896 0.799 RESID 29 (V): CA 61.182 61.182 60.557 0.625 RESID 29 (V): CB 32.339 32.339 31.953 0.386 RESID 29 (V): H 9.149 9.149 8.740 0.409 RESID 30 (I): N 127.926 127.926 126.389 1.537 RESID 30 (I): HA 5.030 5.030 5.008 0.022 RESID 30 (I): C 175.551 175.551 176.163 -0.612 RESID 30 (I): CA 59.870 59.870 60.453 -0.583 RESID 30 (I): CB 39.820 39.820 39.247 0.573 RESID 30 (I): H 9.090 9.090 9.062 0.028 RESID 31 (G): N 113.156 113.156 112.833 0.323 RESID 31 (G): C 175.093 175.093 175.458 -0.365 RESID 31 (G): CA 44.070 44.070 44.058 0.012 RESID 31 (G): H 8.516 8.516 8.399 0.117 RESID 32 (Q): N 120.338 120.338 118.943 1.395 RESID 32 (Q): HA 4.159 4.159 4.139 0.020 RESID 32 (Q): C 175.647 175.647 178.368 -2.721 RESID 32 (Q): CA 57.837 57.837 58.269 -0.432 RESID 32 (Q): CB 28.734 28.734 27.902 0.832 RESID 32 (Q): H 8.768 8.768 8.812 -0.044 RESID 33 (D): N 118.307 118.307 120.677 -2.370 RESID 33 (D): HA 4.580 4.580 4.464 0.116 RESID 33 (D): C 176.032 176.032 176.270 -0.238 RESID 33 (D): CA 53.418 53.418 55.657 -2.239 RESID 33 (D): CB 39.852 39.852 40.635 -0.783 RESID 33 (D): H 8.398 8.398 8.572 -0.174 RESID 34 (S): N 111.037 111.037 112.438 -1.401 RESID 34 (S): HA 4.087 4.087 4.133 -0.046 RESID 34 (S): C 173.159 173.159 173.307 -0.148 RESID 34 (S): CA 60.368 60.368 59.601 0.767 RESID 34 (S): CB 62.204 62.204 62.036 0.168 RESID 34 (S): H 8.040 8.040 8.184 -0.144 RESID 35 (S): N 117.267 117.267 114.021 3.246 RESID 35 (S): C 173.159 173.159 173.554 -0.395 RESID 35 (S): CA 58.667 58.667 56.669 1.998 RESID 35 (S): CB 63.898 63.898 66.056 -2.159 RESID 35 (S): H 8.105 8.105 7.703 0.402 RESID 36 (E): N 121.678 121.678 121.509 0.169 RESID 36 (E): HA 5.146 5.146 4.525 0.621 RESID 36 (E): C 174.881 174.881 175.701 -0.820 RESID 36 (E): CA 55.269 55.269 55.566 -0.297 RESID 36 (E): CB 32.437 32.437 29.842 2.595 RESID 36 (E): H 8.614 8.614 8.786 -0.172 RESID 37 (I): N 124.257 124.257 120.599 3.658 RESID 37 (I): HA 4.449 4.449 3.742 0.707 RESID 37 (I): C 174.129 174.129 174.528 -0.399 RESID 37 (I): CA 60.106 60.106 62.925 -2.819 RESID 37 (I): CB 41.028 41.028 37.288 3.740 RESID 37 (I): H 8.707 8.707 7.823 0.884 RESID 38 (H): N 125.315 125.315 121.826 3.489 RESID 38 (H): C 174.347 174.347 173.127 1.220 RESID 38 (H): CA 54.878 54.878 54.223 0.655 RESID 38 (H): CB 32.199 32.199 31.600 0.599 RESID 38 (H): H 8.688 8.688 7.683 1.005 RESID 39 (F): N 119.811 119.811 119.296 0.515 RESID 39 (F): C 173.575 173.575 176.528 -2.953 RESID 39 (F): CA 57.129 57.129 56.302 0.827 RESID 39 (F): CB 44.320 44.320 41.571 2.749 RESID 39 (F): H 9.123 9.123 8.431 0.692 RESID 40 (K): N 123.737 123.737 124.407 -0.670 RESID 40 (K): HA 5.320 5.320 4.475 0.845 RESID 40 (K): CA 55.551 55.551 55.787 -0.236 RESID 40 (K): CB 33.675 33.675 30.897 2.778 RESID 40 (K): H 8.787 8.787 8.618 0.169 RESID 41 (V): N 119.542 119.542 118.374 1.168 RESID 41 (V): HA 4.986 4.986 4.069 0.917 RESID 41 (V): C 173.864 173.864 175.556 -1.692 RESID 41 (V): CA 58.689 58.689 61.839 -3.150 RESID 41 (V): CB 35.616 35.616 32.595 3.021 RESID 41 (V): H 9.154 9.154 7.677 1.477 RESID 42 (K): N 122.112 122.112 120.783 1.329 RESID 42 (K): HA 4.580 4.580 4.287 0.293 RESID 42 (K): C 178.875 178.875 177.962 0.913 RESID 42 (K): CA 56.242 56.242 56.940 -0.698 RESID 42 (K): CB 33.043 33.043 32.963 0.080 RESID 42 (K): H 8.596 8.596 8.201 0.395 RESID 43 (M): N 119.555 119.555 118.455 1.100 RESID 43 (M): HA 4.145 4.145 4.540 -0.395 RESID 43 (M): C 176.131 176.131 176.479 -0.348 RESID 43 (M): CA 57.384 57.384 57.261 0.123 RESID 43 (M): CB 32.289 32.289 32.501 -0.212 RESID 43 (M): H 8.578 8.578 9.144 -0.566 RESID 44 (T): N 136.035 136.035 107.758 28.277 RESID 44 (T): HA 4.362 4.362 4.355 0.007 RESID 44 (T): C 174.057 174.057 174.597 -0.540 RESID 44 (T): CA 59.896 59.896 60.715 -0.819 RESID 44 (T): CB 68.760 68.760 68.433 0.327 RESID 44 (T): H 7.011 7.011 7.958 -0.947 RESID 45 (T): N 120.731 120.731 117.067 3.664 RESID 45 (T): HA 4.188 4.188 4.240 -0.052 RESID 45 (T): C 173.535 173.535 173.981 -0.446 RESID 45 (T): CA 63.158 63.158 61.580 1.578 RESID 45 (T): CB 69.690 69.690 70.365 -0.675 RESID 45 (T): H 7.266 7.266 7.295 -0.029 RESID 46 (H): N 125.685 125.685 121.085 4.600 RESID 46 (H): HA 4.798 4.798 4.730 0.068 RESID 46 (H): C 177.888 177.888 176.877 1.011 RESID 46 (H): CA 56.136 56.136 56.649 -0.513 RESID 46 (H): CB 29.550 29.550 31.109 -1.559 RESID 46 (H): H 8.797 8.797 8.320 0.477 RESID 47 (L): N 124.554 124.554 122.128 2.426 RESID 47 (L): HA 4.029 4.029 4.208 -0.179 RESID 47 (L): C 176.800 176.800 178.553 -1.753 RESID 47 (L): CA 55.963 55.963 56.532 -0.569 RESID 47 (L): CB 40.936 40.936 40.650 0.286 RESID 47 (L): H 9.372 9.372 8.842 0.530 RESID 48 (K): N 121.400 121.400 120.133 1.267 RESID 48 (K): HA 5.146 5.146 3.892 1.254 RESID 48 (K): C 176.418 176.418 178.977 -2.559 RESID 48 (K): CA 60.493 60.493 60.542 -0.049 RESID 48 (K): CB 33.242 33.242 31.930 1.312 RESID 48 (K): H 8.599 8.599 8.097 0.502 RESID 49 (K): N 114.215 114.215 119.219 -5.004 RESID 49 (K): HA 4.130 4.130 4.175 -0.045 RESID 49 (K): C 178.635 178.635 178.427 0.208 RESID 49 (K): CA 58.454 58.454 58.652 -0.198 RESID 49 (K): CB 31.756 31.756 31.948 -0.192 RESID 49 (K): H 7.627 7.627 7.687 -0.060 RESID 50 (L): N 121.526 121.526 120.971 0.555 RESID 50 (L): HA 3.695 3.695 4.189 -0.494 RESID 50 (L): C 177.117 177.117 178.395 -1.278 RESID 50 (L): CA 58.437 58.437 57.894 0.543 RESID 50 (L): CB 41.829 41.829 41.822 0.007 RESID 50 (L): H 6.790 6.790 7.710 -0.920 RESID 51 (K): N 118.154 118.154 120.377 -2.223 RESID 51 (K): HA 4.463 4.463 3.946 0.517 RESID 51 (K): C 178.273 178.273 178.681 -0.408 RESID 51 (K): CA 55.933 55.933 60.558 -4.625 RESID 51 (K): CB 30.924 30.924 32.331 -1.407 RESID 51 (K): H 7.588 7.588 8.850 -1.262 RESID 52 (E): N 117.546 117.546 119.501 -1.955 RESID 52 (E): HA 3.985 3.985 4.028 -0.043 RESID 52 (E): C 178.996 178.996 178.916 0.080 RESID 52 (E): CA 59.648 59.648 59.897 -0.249 RESID 52 (E): CB 29.985 29.985 29.658 0.327 RESID 52 (E): H 8.504 8.504 8.247 0.257 RESID 53 (S): N 115.472 115.472 115.889 -0.417 RESID 53 (S): HA 4.319 4.319 4.485 -0.166 RESID 53 (S): C 176.755 176.755 177.040 -0.285 RESID 53 (S): CA 61.886 61.886 61.574 0.312 RESID 53 (S): CB 63.186 63.186 63.081 0.105 RESID 53 (S): H 7.981 7.981 8.453 -0.472 RESID 54 (Y): N 122.429 122.429 123.754 -1.325 RESID 54 (Y): HA 4.478 4.478 4.318 0.160 RESID 54 (Y): C 176.948 176.948 177.310 -0.362 RESID 54 (Y): CA 63.306 63.306 62.075 1.231 RESID 54 (Y): CB 38.584 38.584 38.778 -0.194 RESID 54 (Y): H 8.867 8.867 8.614 0.253 RESID 55 (C): N 117.318 117.318 118.009 -0.691 RESID 55 (C): HA 3.971 3.971 4.174 -0.203 RESID 55 (C): C 176.876 176.876 177.370 -0.494 RESID 55 (C): CA 65.025 65.025 62.280 2.745 RESID 55 (C): CB 33.852 33.852 25.684 8.168 RESID 55 (C): H 8.698 8.698 8.311 0.387 RESID 56 (Q): N 119.033 119.033 118.611 0.422 RESID 56 (Q): HA 4.145 4.145 4.014 0.131 RESID 56 (Q): C 178.635 178.635 177.851 0.784 RESID 56 (Q): CA 58.669 58.669 58.425 0.244 RESID 56 (Q): CB 28.183 28.183 28.473 -0.290 RESID 56 (Q): H 8.347 8.347 8.564 -0.217 RESID 57 (R): N 119.910 119.910 116.266 3.644 RESID 57 (R): HA 4.058 4.058 4.124 -0.066 RESID 57 (R): C 177.912 177.912 177.624 0.288 RESID 57 (R): CA 58.569 58.569 57.892 0.678 RESID 57 (R): CB 29.700 29.700 29.659 0.041 RESID 57 (R): H 8.046 8.046 7.577 0.469 RESID 58 (Q): N 114.130 114.130 117.281 -3.151 RESID 58 (Q): HA 4.304 4.304 4.433 -0.129 RESID 58 (Q): C 176.057 176.057 176.644 -0.587 RESID 58 (Q): CA 55.090 55.090 56.107 -1.017 RESID 58 (Q): CB 29.810 29.810 30.328 -0.519 RESID 58 (Q): H 7.866 7.866 7.575 0.291 RESID 59 (G): N 109.643 109.643 108.791 0.852 RESID 59 (G): C 174.442 174.442 174.090 0.352 RESID 59 (G): CA 46.626 46.626 45.465 1.161 RESID 59 (G): H 7.976 7.976 7.905 0.071 RESID 60 (V): N 112.094 112.094 116.571 -4.477 RESID 60 (V): HA 4.957 4.957 4.797 0.160 RESID 60 (V): CA 57.494 57.494 58.452 -0.958 RESID 60 (V): CB 32.992 32.992 32.738 0.254 RESID 60 (V): H 7.670 7.670 7.888 -0.218 RESID 61 (P): C 178.680 178.680 178.111 0.569 RESID 61 (P): CA 62.300 62.300 62.050 0.250 RESID 61 (P): CB 32.639 32.639 32.659 -0.020 RESID 62 (M): N 124.414 124.414 117.160 7.254 RESID 62 (M): HA 4.797 4.797 4.164 0.633 RESID 62 (M): C 177.068 177.068 177.097 -0.029 RESID 62 (M): CA 58.255 58.255 58.822 -0.567 RESID 62 (M): CB 32.639 32.639 32.143 0.496 RESID 62 (M): H 9.008 9.008 8.569 0.439 RESID 63 (N): N 113.031 113.031 117.420 -4.389 RESID 63 (N): HA 4.696 4.696 4.558 0.138 RESID 63 (N): C 175.286 175.286 176.284 -0.998 RESID 63 (N): CA 53.809 53.809 54.402 -0.593 RESID 63 (N): CB 37.227 37.227 38.036 -0.809 RESID 63 (N): H 8.451 8.451 8.528 -0.077 RESID 64 (S): N 112.995 112.995 115.303 -2.308 RESID 64 (S): HA 4.522 4.522 4.367 0.155 RESID 64 (S): C 172.997 172.997 174.004 -1.007 RESID 64 (S): CA 59.459 59.459 61.412 -1.953 RESID 64 (S): CB 64.834 64.834 64.152 0.682 RESID 64 (S): H 7.970 7.970 7.677 0.293 RESID 65 (L): N 120.891 120.891 118.283 2.608 RESID 65 (L): HA 5.130 5.130 4.888 0.242 RESID 65 (L): C 175.213 175.213 174.647 0.566 RESID 65 (L): CA 53.583 53.583 53.706 -0.123 RESID 65 (L): CB 46.172 46.172 46.513 -0.341 RESID 65 (L): H 7.341 7.341 7.245 0.096 RESID 66 (R): N 119.991 119.991 119.189 0.802 RESID 66 (R): HA 4.190 4.190 4.536 -0.346 RESID 66 (R): C 172.587 172.587 174.092 -1.505 RESID 66 (R): CA 54.557 54.557 54.434 0.123 RESID 66 (R): CB 33.286 33.286 34.619 -1.333 RESID 66 (R): H 8.974 8.974 8.757 0.217 RESID 67 (F): N 122.487 122.487 121.222 1.265 RESID 67 (F): HA 4.957 4.957 5.242 -0.285 RESID 67 (F): C 173.744 173.744 175.422 -1.678 RESID 67 (F): CA 56.283 56.283 57.897 -1.614 RESID 67 (F): CB 40.709 40.709 40.214 0.495 RESID 67 (F): H 8.928 8.928 8.756 0.172 RESID 68 (L): N 124.052 124.052 116.573 7.479 RESID 68 (L): HA 5.304 5.304 5.757 -0.453 RESID 68 (L): C 175.526 175.526 174.868 0.658 RESID 68 (L): CA 53.728 53.728 53.790 -0.062 RESID 68 (L): CB 46.344 46.344 46.102 0.242 RESID 68 (L): H 9.751 9.751 9.160 0.591 RESID 69 (F): N 119.373 119.373 118.642 0.731 RESID 69 (F): HA 5.217 5.217 5.018 0.199 RESID 69 (F): C 174.539 174.539 174.944 -0.405 RESID 69 (F): CA 56.728 56.728 57.460 -0.732 RESID 69 (F): CB 41.792 41.792 41.364 0.428 RESID 69 (F): H 9.031 9.031 8.720 0.311 RESID 70 (E): N 128.939 128.939 120.860 8.079 RESID 70 (E): HA 3.582 3.582 3.928 -0.346 RESID 70 (E): C 176.365 176.365 176.828 -0.463 RESID 70 (E): CA 56.675 56.675 57.016 -0.341 RESID 70 (E): CB 26.910 26.910 27.395 -0.485 RESID 70 (E): H 9.409 9.409 9.454 -0.045 RESID 71 (G): N 103.224 103.224 103.419 -0.195 RESID 71 (G): C 173.141 173.141 173.955 -0.814 RESID 71 (G): CA 45.367 45.367 45.202 0.165 RESID 71 (G): H 8.854 8.854 8.275 0.579 RESID 72 (Q): N 120.527 120.527 121.486 -0.959 RESID 72 (Q): HA 4.629 4.629 4.322 0.307 RESID 72 (Q): C 174.804 174.804 175.556 -0.752 RESID 72 (Q): CA 53.765 53.765 54.593 -0.828 RESID 72 (Q): CB 30.891 30.891 29.334 1.557 RESID 72 (Q): H 8.017 8.017 7.676 0.341 RESID 73 (R): N 125.113 125.113 124.818 0.295 RESID 73 (R): HA 4.392 4.392 4.813 -0.421 RESID 73 (R): C 176.538 176.538 176.577 -0.039 RESID 73 (R): CA 57.174 57.174 56.489 0.685 RESID 73 (R): CB 30.305 30.305 31.148 -0.843 RESID 73 (R): H 8.844 8.844 8.614 0.230 RESID 74 (I): N 126.660 126.660 116.741 9.919 RESID 74 (I): HA 4.537 4.537 4.668 -0.131 RESID 74 (I): CA 61.150 61.150 59.383 1.768 RESID 74 (I): CB 39.121 39.121 41.332 -2.211 RESID 74 (I): H 8.992 8.992 8.291 0.701 RESID 75 (A): N 139.516 139.516 126.148 13.368 RESID 75 (A): C 177.623 177.623 177.979 -0.356 RESID 75 (A): CA 50.743 50.743 51.913 -1.170 RESID 75 (A): CB 18.447 18.447 19.599 -1.152 RESID 75 (A): H 10.936 10.936 8.988 1.948 RESID 76 (D): N 120.389 120.389 122.126 -1.737 RESID 76 (D): C 175.743 175.743 176.768 -1.025 RESID 76 (D): CA 57.088 57.088 56.632 0.456 RESID 76 (D): CB 40.148 40.148 41.757 -1.609 RESID 76 (D): H 8.775 8.775 8.808 -0.033 RESID 77 (N): N 109.444 109.444 115.561 -6.117 RESID 77 (N): HA 4.334 4.334 4.582 -0.248 RESID 77 (N): C 175.671 175.671 174.699 0.972 RESID 77 (N): CA 51.974 51.974 52.866 -0.892 RESID 77 (N): CB 37.342 37.342 38.224 -0.882 RESID 77 (N): H 7.784 7.784 8.151 -0.367 RESID 78 (H): N 119.768 119.768 118.192 1.576 RESID 78 (H): HA 4.942 4.942 4.979 -0.037 RESID 78 (H): C 175.189 175.189 175.633 -0.444 RESID 78 (H): CA 56.682 56.682 57.278 -0.596 RESID 78 (H): CB 33.541 33.541 30.795 2.746 RESID 78 (H): H 7.224 7.224 7.459 -0.235 RESID 79 (T): N 108.230 108.230 111.970 -3.740 RESID 79 (T): HA 5.261 5.261 5.151 0.110 RESID 79 (T): CA 58.745 58.745 58.588 0.157 RESID 79 (T): CB 69.771 69.771 69.768 0.003 RESID 79 (T): H 7.336 7.336 8.701 -1.365 RESID 80 (P): C 178.056 178.056 177.736 0.320 RESID 80 (P): CA 65.739 65.739 64.973 0.766 RESID 80 (P): CB 32.701 32.701 31.786 0.915 RESID 81 (K): N 115.265 115.265 118.058 -2.793 RESID 81 (K): HA 3.958 3.958 4.223 -0.265 RESID 81 (K): C 178.900 178.900 178.265 0.635 RESID 81 (K): CA 58.810 58.810 58.945 -0.135 RESID 81 (K): CB 32.882 32.882 31.368 1.514 RESID 81 (K): H 8.116 8.116 7.457 0.659 RESID 82 (E): N 120.751 120.751 119.995 0.756 RESID 82 (E): HA 3.969 3.969 4.123 -0.154 RESID 82 (E): C 178.153 178.153 177.928 0.225 RESID 82 (E): CA 58.888 58.888 58.599 0.289 RESID 82 (E): CB 30.285 30.285 29.612 0.673 RESID 82 (E): H 8.011 8.011 7.621 0.390 RESID 83 (L): N 114.989 114.989 117.900 -2.911 RESID 83 (L): HA 4.233 4.233 4.441 -0.208 RESID 83 (L): C 176.322 176.322 177.512 -1.190 RESID 83 (L): CA 54.682 54.682 54.802 -0.120 RESID 83 (L): CB 42.442 42.442 42.457 -0.015 RESID 83 (L): H 7.529 7.529 7.227 0.302 RESID 84 (G): N 107.997 107.997 108.397 -0.400 RESID 84 (G): C 174.972 174.972 174.872 0.100 RESID 84 (G): CA 46.370 46.370 46.064 0.306 RESID 84 (G): H 7.698 7.698 7.758 -0.060 RESID 85 (M): N 117.521 117.521 112.306 5.215 RESID 85 (M): HA 4.204 4.204 4.772 -0.568 RESID 85 (M): C 174.089 174.089 176.528 -2.439 RESID 85 (M): CA 56.804 56.804 55.149 1.655 RESID 85 (M): CB 34.800 34.800 33.458 1.342 RESID 85 (M): H 7.670 7.670 7.628 0.042 RESID 86 (E): N 120.820 120.820 121.534 -0.714 RESID 86 (E): HA 4.450 4.450 3.953 0.497 RESID 86 (E): C 175.089 175.089 176.485 -1.396 RESID 86 (E): CA 56.478 56.478 59.657 -3.179 RESID 86 (E): CB 26.307 26.307 28.250 -1.943 RESID 86 (E): H 9.353 9.353 8.695 0.658 RESID 87 (E): N 119.175 119.175 113.852 5.323 RESID 87 (E): HA 4.305 4.305 4.366 -0.061 RESID 87 (E): C 177.093 177.093 176.082 1.011 RESID 87 (E): CA 58.608 58.608 54.715 3.893 RESID 87 (E): CB 29.985 29.985 29.214 0.771 RESID 87 (E): H 8.364 8.364 8.029 0.335 RESID 88 (E): N 118.716 118.716 122.131 -3.415 RESID 88 (E): HA 3.726 3.726 4.164 -0.438 RESID 88 (E): C 174.659 174.659 176.726 -2.067 RESID 88 (E): CA 58.700 58.700 56.881 1.819 RESID 88 (E): CB 26.683 26.683 30.155 -3.472 RESID 88 (E): H 9.388 9.388 7.363 2.025 RESID 89 (D): N 120.183 120.183 122.652 -2.469 RESID 89 (D): HA 4.914 4.914 4.373 0.541 RESID 89 (D): C 174.057 174.057 175.531 -1.474 RESID 89 (D): CA 55.486 55.486 56.327 -0.841 RESID 89 (D): CB 42.106 42.106 41.253 0.853 RESID 89 (D): H 8.194 8.194 8.750 -0.556 RESID 90 (V): N 116.478 116.478 117.751 -1.273 RESID 90 (V): HA 4.957 4.957 4.405 0.552 RESID 90 (V): C 175.623 175.623 173.505 2.118 RESID 90 (V): CA 61.447 61.447 61.406 0.041 RESID 90 (V): CB 34.964 34.964 34.497 0.467 RESID 90 (V): H 8.207 8.207 7.598 0.609 RESID 91 (I): N 127.324 127.324 128.680 -1.356 RESID 91 (I): HA 4.826 4.826 4.529 0.297 RESID 91 (I): C 174.466 174.466 174.168 0.298 RESID 91 (I): CA 59.582 59.582 59.895 -0.313 RESID 91 (I): CB 40.923 40.923 41.434 -0.511 RESID 91 (I): H 9.207 9.207 8.199 1.008 RESID 92 (E): N 125.726 125.726 123.619 2.107 RESID 92 (E): HA 4.870 4.870 4.966 -0.096 RESID 92 (E): C 174.828 174.828 175.048 -0.220 RESID 92 (E): CA 55.061 55.061 54.264 0.797 RESID 92 (E): CB 33.312 33.312 33.615 -0.304 RESID 92 (E): H 8.900 8.900 8.600 0.300 RESID 93 (V): N 119.646 119.646 115.158 4.488 RESID 93 (V): HA 4.219 4.219 4.980 -0.761 RESID 93 (V): C 174.525 174.525 174.670 -0.145 RESID 93 (V): CA 59.492 59.492 59.897 -0.404 RESID 93 (V): CB 33.989 33.989 34.524 -0.535 RESID 93 (V): H 7.828 7.828 8.252 -0.424 RESID 94 (Y): N 124.262 124.262 121.711 2.551 RESID 94 (Y): HA 5.188 5.188 4.753 0.435 RESID 94 (Y): C 174.129 174.129 173.962 0.167 RESID 94 (Y): CA 56.020 56.020 56.517 -0.496 RESID 94 (Y): CB 42.456 42.456 43.194 -0.738 RESID 94 (Y): H 8.597 8.597 8.776 -0.179 RESID 95 (Q): N 120.886 120.886 123.786 -2.900 RESID 95 (Q): HA 4.580 4.580 4.345 0.235 RESID 95 (Q): C 176.105 176.105 175.613 0.492 RESID 95 (Q): CA 56.020 56.020 55.727 0.293 RESID 95 (Q): CB 29.442 29.442 29.235 0.207 RESID 95 (Q): H 8.728 8.728 7.943 0.785 RESID 96 (E): N 124.981 124.981 122.597 2.384 RESID 96 (E): HA 4.363 4.363 4.372 -0.009 RESID 96 (E): C 175.936 175.936 177.820 -1.884 RESID 96 (E): CA 56.139 56.139 56.355 -0.216 RESID 96 (E): CB 30.438 30.438 28.908 1.530 RESID 96 (E): H 8.479 8.479 8.401 0.078 RESID 97 (Q): N 122.487 122.487 124.728 -2.241 RESID 97 (Q): HA 4.465 4.465 4.120 0.345 RESID 97 (Q): C 175.792 175.792 176.547 -0.755 RESID 97 (Q): CA 55.806 55.806 58.800 -2.994 RESID 97 (Q): CB 29.422 29.422 28.992 0.430 RESID 97 (Q): H 8.796 8.796 8.696 0.100 RESID 98 (T): N 115.543 115.543 106.803 8.740 RESID 98 (T): HA 4.363 4.363 4.528 -0.165 RESID 98 (T): C 174.852 174.852 174.407 0.445 RESID 98 (T): CA 62.051 62.051 60.984 1.067 RESID 98 (T): CB 69.812 69.812 69.059 0.753 RESID 98 (T): H 8.364 8.364 7.786 0.578 RESID 99 (G): N 111.338 111.338 110.367 0.971 RESID 99 (G): C 174.274 174.274 173.613 0.661 RESID 99 (G): CA 45.486 45.486 45.125 0.361 RESID 99 (G): H 8.562 8.562 7.408 1.154 N HA C CA CB H RESID 6 (D): 0.680 -0.085 0.204 0.977 -0.628 0.520 RESID 7 (Q): -4.130 0.034 -0.969 0.055 -0.065 -0.193 RESID 8 (E): 0.066 0.050 -0.264 -0.821 0.376 -0.369 RESID 9 (A): 3.348 -0.075 1.363 1.039 -1.821 0.741 RESID 10 (K): 0.503 0.033 ----- -0.750 -0.241 -0.380 RESID 11 (P): ----- ----- 0.561 0.362 -0.316 ----- RESID 12 (S): 3.344 -0.094 -0.867 -0.702 0.405 0.076 RESID 13 (T): 1.552 0.289 -1.338 -2.826 1.003 0.285 RESID 14 (E): 3.583 0.005 -1.137 -0.639 0.460 -0.286 RESID 15 (D): 3.844 0.042 -1.070 -0.732 -0.528 0.402 RESID 16 (L): 4.843 -0.126 0.748 -0.237 -0.441 0.799 RESID 17 (G): 2.312 ----- -1.142 0.400 ----- 0.122 RESID 18 (D): 0.973 -0.125 -0.133 0.431 0.754 0.043 RESID 19 (K): 4.596 0.465 1.092 -0.899 2.181 0.081 RESID 20 (K): 6.751 0.305 0.586 -0.651 2.594 -0.085 RESID 21 (E): 9.221 0.312 -0.037 -0.262 1.882 -0.012 RESID 22 (G): 1.717 ----- -1.331 0.788 ----- 1.091 RESID 23 (E): 0.186 -0.067 -1.730 0.237 0.545 -0.198 RESID 24 (Y): 5.568 0.255 1.230 1.630 0.874 0.756 RESID 25 (I): -4.770 0.825 -2.490 -1.860 3.196 0.492 RESID 26 (K): -2.267 0.006 -0.833 0.073 0.166 0.051 RESID 27 (L): 1.966 ----- -0.835 -2.334 3.940 1.587 RESID 28 (K): -6.152 ----- -1.364 -0.017 0.690 0.330 RESID 29 (V): 2.562 0.054 0.799 0.625 0.386 0.409 RESID 30 (I): 1.537 0.022 -0.612 -0.583 0.573 0.028 RESID 31 (G): 0.323 ----- -0.365 0.012 ----- 0.117 RESID 32 (Q): 1.395 0.020 -2.721 -0.432 0.832 -0.044 RESID 33 (D): -2.370 0.116 -0.238 -2.239 -0.783 -0.174 RESID 34 (S): -1.401 -0.046 -0.148 0.767 0.168 -0.144 RESID 35 (S): 3.246 ----- -0.395 1.998 -2.159 0.402 RESID 36 (E): 0.169 0.621 -0.820 -0.297 2.595 -0.172 RESID 37 (I): 3.658 0.707 -0.399 -2.819 3.740 0.884 RESID 38 (H): 3.489 ----- 1.220 0.655 0.599 1.005 RESID 39 (F): 0.515 ----- -2.953 0.827 2.749 0.692 RESID 40 (K): -0.670 0.845 ----- -0.236 2.778 0.169 RESID 41 (V): 1.168 0.917 -1.692 -3.150 3.021 1.477 RESID 42 (K): 1.329 0.293 0.913 -0.698 0.080 0.395 RESID 43 (M): 1.100 -0.395 -0.348 0.123 -0.212 -0.566 RESID 44 (T): 28.277 0.007 -0.540 -0.819 0.327 -0.947 RESID 45 (T): 3.664 -0.052 -0.446 1.578 -0.675 -0.029 RESID 46 (H): 4.600 0.068 1.011 -0.513 -1.559 0.477 RESID 47 (L): 2.426 -0.179 -1.753 -0.569 0.286 0.530 RESID 48 (K): 1.267 1.254 -2.559 -0.049 1.312 0.502 RESID 49 (K): -5.004 -0.045 0.208 -0.198 -0.192 -0.060 RESID 50 (L): 0.555 -0.494 -1.278 0.543 0.007 -0.920 RESID 51 (K): -2.223 0.517 -0.408 -4.625 -1.407 -1.262 RESID 52 (E): -1.955 -0.043 0.080 -0.249 0.327 0.257 RESID 53 (S): -0.417 -0.166 -0.285 0.312 0.105 -0.472 RESID 54 (Y): -1.325 0.160 -0.362 1.231 -0.194 0.253 RESID 55 (C): -0.691 -0.203 -0.494 2.745 8.168 0.387 RESID 56 (Q): 0.422 0.131 0.784 0.244 -0.290 -0.217 RESID 57 (R): 3.644 -0.066 0.288 0.678 0.041 0.469 RESID 58 (Q): -3.151 -0.129 -0.587 -1.017 -0.519 0.291 RESID 59 (G): 0.852 ----- 0.352 1.161 ----- 0.071 RESID 60 (V): -4.477 0.160 ----- -0.958 0.254 -0.218 RESID 61 (P): ----- ----- 0.569 0.250 -0.020 ----- RESID 62 (M): 7.254 0.633 -0.029 -0.567 0.496 0.439 RESID 63 (N): -4.389 0.138 -0.998 -0.593 -0.809 -0.077 RESID 64 (S): -2.308 0.155 -1.007 -1.953 0.682 0.293 RESID 65 (L): 2.608 0.242 0.566 -0.123 -0.341 0.096 RESID 66 (R): 0.802 -0.346 -1.505 0.123 -1.333 0.217 RESID 67 (F): 1.265 -0.285 -1.678 -1.614 0.495 0.172 RESID 68 (L): 7.479 -0.453 0.658 -0.062 0.242 0.591 RESID 69 (F): 0.731 0.199 -0.405 -0.732 0.428 0.311 RESID 70 (E): 8.079 -0.346 -0.463 -0.341 -0.485 -0.045 RESID 71 (G): -0.195 ----- -0.814 0.165 ----- 0.579 RESID 72 (Q): -0.959 0.307 -0.752 -0.828 1.557 0.341 RESID 73 (R): 0.295 -0.421 -0.039 0.685 -0.843 0.230 RESID 74 (I): 9.919 -0.131 ----- 1.768 -2.211 0.701 RESID 75 (A): 13.368 ----- -0.356 -1.170 -1.152 1.948 RESID 76 (D): -1.737 ----- -1.025 0.456 -1.609 -0.033 RESID 77 (N): -6.117 -0.248 0.972 -0.892 -0.882 -0.367 RESID 78 (H): 1.576 -0.037 -0.444 -0.596 2.746 -0.235 RESID 79 (T): -3.740 0.110 ----- 0.157 0.003 -1.365 RESID 80 (P): ----- ----- 0.320 0.766 0.915 ----- RESID 81 (K): -2.793 -0.265 0.635 -0.135 1.514 0.659 RESID 82 (E): 0.756 -0.154 0.225 0.289 0.673 0.390 RESID 83 (L): -2.911 -0.208 -1.190 -0.120 -0.015 0.302 RESID 84 (G): -0.400 ----- 0.100 0.306 ----- -0.060 RESID 85 (M): 5.215 -0.568 -2.439 1.655 1.342 0.042 RESID 86 (E): -0.714 0.497 -1.396 -3.179 -1.943 0.658 RESID 87 (E): 5.323 -0.061 1.011 3.893 0.771 0.335 RESID 88 (E): -3.415 -0.438 -2.067 1.819 -3.472 2.025 RESID 89 (D): -2.469 0.541 -1.474 -0.841 0.853 -0.556 RESID 90 (V): -1.273 0.552 2.118 0.041 0.467 0.609 RESID 91 (I): -1.356 0.297 0.298 -0.313 -0.511 1.008 RESID 92 (E): 2.107 -0.096 -0.220 0.797 -0.304 0.300 RESID 93 (V): 4.488 -0.761 -0.145 -0.404 -0.535 -0.424 RESID 94 (Y): 2.551 0.435 0.167 -0.496 -0.738 -0.179 RESID 95 (Q): -2.900 0.235 0.492 0.293 0.207 0.785 RESID 96 (E): 2.384 -0.009 -1.884 -0.216 1.530 0.078 RESID 97 (Q): -2.241 0.345 -0.755 -2.994 0.430 0.100 RESID 98 (T): 8.740 -0.165 0.445 1.067 0.753 0.578 RESID 99 (G): 0.971 ----- 0.661 0.361 ----- 1.154 DATA CS_STAT_INFO N RMS: 4.780 ppm Count: 92 Average Difference: -1.378 +/- 4.603 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 92 Average Difference: -0.076 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.084 ppm Count: 90 Average Difference: 0.381 +/- 1.020 ppm DATA CS_STAT_INFO CA RMS: 1.276 ppm Count: 95 Average Difference: 0.171 +/- 1.271 ppm DATA CS_STAT_INFO CB RMS: 1.604 ppm Count: 88 Average Difference: -0.395 +/- 1.564 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 92 Average Difference: -0.231 +/- 0.571 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.253 116.253 119.184 -2.931 RESID 5 (S): HA 4.435 4.435 4.119 0.316 RESID 5 (S): C 175.527 175.527 173.246 2.281 RESID 5 (S): CA 58.538 58.538 59.188 -0.650 RESID 5 (S): CB 63.767 63.767 62.387 1.380 RESID 5 (S): H 8.339 8.339 9.053 -0.714 RESID 6 (D): N 122.167 122.167 117.053 5.114 RESID 6 (D): HA 4.609 4.609 4.325 0.284 RESID 6 (D): C 175.984 175.984 176.044 -0.060 RESID 6 (D): CA 54.709 54.709 55.342 -0.633 RESID 6 (D): CB 40.938 40.938 40.253 0.685 RESID 6 (D): H 8.374 8.374 8.559 -0.185 RESID 7 (Q): N 119.425 119.425 116.321 3.104 RESID 7 (Q): HA 4.333 4.333 4.277 0.056 RESID 7 (Q): C 175.647 175.647 175.824 -0.177 RESID 7 (Q): CA 56.030 56.030 56.836 -0.806 RESID 7 (Q): CB 29.352 29.352 29.718 -0.366 RESID 7 (Q): H 8.246 8.246 7.837 0.409 RESID 8 (E): N 121.318 121.318 119.300 2.018 RESID 8 (E): HA 4.260 4.260 4.509 -0.249 RESID 8 (E): C 175.671 175.671 175.301 0.370 RESID 8 (E): CA 56.413 56.413 55.227 1.185 RESID 8 (E): CB 30.257 30.257 31.623 -1.366 RESID 8 (E): H 8.292 8.292 7.938 0.354 RESID 9 (A): N 125.112 125.112 124.929 0.183 RESID 9 (A): HA 4.304 4.304 4.250 0.054 RESID 9 (A): C 176.900 176.900 177.767 -0.867 RESID 9 (A): CA 52.340 52.340 51.795 0.544 RESID 9 (A): CB 19.157 19.157 19.412 -0.255 RESID 9 (A): H 8.256 8.256 8.250 0.006 RESID 10 (K): N 122.022 122.022 122.616 -0.594 RESID 10 (K): HA 4.624 4.624 4.471 0.153 RESID 10 (K): CA 54.024 54.024 54.837 -0.813 RESID 10 (K): CB 32.507 32.507 31.968 0.539 RESID 10 (K): H 8.304 8.304 8.371 -0.067 RESID 11 (P): C 176.611 176.611 176.585 0.026 RESID 11 (P): CA 62.980 62.980 62.917 0.063 RESID 11 (P): CB 32.158 32.158 32.420 -0.262 RESID 12 (S): N 116.675 116.675 112.655 4.020 RESID 12 (S): HA 4.508 4.508 4.225 0.283 RESID 12 (S): C 174.635 174.635 174.322 0.313 RESID 12 (S): CA 58.109 58.109 58.718 -0.608 RESID 12 (S): CB 63.719 63.719 62.635 1.084 RESID 12 (S): H 8.597 8.597 8.695 -0.098 RESID 13 (T): N 115.633 115.633 114.123 1.510 RESID 13 (T): HA 4.362 4.362 4.366 -0.004 RESID 13 (T): C 174.250 174.250 175.389 -1.139 RESID 13 (T): CA 61.927 61.927 62.043 -0.116 RESID 13 (T): CB 69.536 69.536 69.886 -0.350 RESID 13 (T): H 8.257 8.257 7.857 0.400 RESID 14 (E): N 122.868 122.868 120.007 2.861 RESID 14 (E): HA 4.275 4.275 4.197 0.078 RESID 14 (E): C 175.478 175.478 175.683 -0.205 RESID 14 (E): CA 56.605 56.605 56.278 0.327 RESID 14 (E): CB 30.353 30.353 29.681 0.672 RESID 14 (E): H 8.390 8.390 8.552 -0.162 RESID 15 (D): N 121.875 121.875 116.749 5.126 RESID 15 (D): HA 4.638 4.638 4.331 0.307 RESID 15 (D): C 175.936 175.936 174.979 0.957 RESID 15 (D): CA 54.153 54.153 54.141 0.013 RESID 15 (D): CB 41.206 41.206 40.102 1.104 RESID 15 (D): H 8.420 8.420 8.143 0.277 RESID 16 (L): N 123.427 123.427 120.395 3.032 RESID 16 (L): HA 4.348 4.348 4.291 0.057 RESID 16 (L): C 177.791 177.791 178.526 -0.735 RESID 16 (L): CA 55.211 55.211 56.468 -1.257 RESID 16 (L): CB 42.115 42.115 42.240 -0.125 RESID 16 (L): H 8.386 8.386 7.816 0.570 RESID 17 (G): N 108.798 108.798 113.835 -5.037 RESID 17 (G): C 173.623 173.623 174.850 -1.227 RESID 17 (G): CA 45.514 45.514 44.902 0.612 RESID 17 (G): H 8.478 8.478 8.574 -0.096 RESID 18 (D): N 120.345 120.345 122.112 -1.767 RESID 18 (D): HA 4.406 4.406 4.662 -0.256 RESID 18 (D): C 176.057 176.057 175.859 0.198 RESID 18 (D): CA 54.292 54.292 52.396 1.896 RESID 18 (D): CB 41.126 41.126 39.920 1.206 RESID 18 (D): H 8.238 8.238 8.485 -0.247 RESID 19 (K): N 121.168 121.168 116.872 4.296 RESID 19 (K): HA 4.347 4.347 3.948 0.399 RESID 19 (K): C 176.370 176.370 176.036 0.334 RESID 19 (K): CA 56.264 56.264 57.753 -1.489 RESID 19 (K): CB 32.487 32.487 30.671 1.816 RESID 19 (K): H 8.310 8.310 7.830 0.480 RESID 20 (K): N 122.016 122.016 118.670 3.346 RESID 20 (K): HA 4.319 4.319 4.337 -0.018 RESID 20 (K): C 176.394 176.394 177.151 -0.757 RESID 20 (K): CA 56.418 56.418 56.585 -0.167 RESID 20 (K): CB 32.520 32.520 32.637 -0.117 RESID 20 (K): H 8.374 8.374 8.186 0.188 RESID 21 (E): N 121.742 121.742 120.103 1.639 RESID 21 (E): HA 4.319 4.319 4.354 -0.035 RESID 21 (E): C 176.514 176.514 177.150 -0.636 RESID 21 (E): CA 56.828 56.828 56.266 0.562 RESID 21 (E): CB 30.076 30.076 30.048 0.028 RESID 21 (E): H 8.504 8.504 7.879 0.625 RESID 22 (G): N 109.504 109.504 110.349 -0.845 RESID 22 (G): C 173.069 173.069 174.351 -1.282 RESID 22 (G): CA 45.249 45.249 45.081 0.168 RESID 22 (G): H 8.457 8.457 8.483 -0.026 RESID 23 (E): N 119.664 119.664 121.365 -1.701 RESID 23 (E): HA 4.261 4.261 4.360 -0.099 RESID 23 (E): C 173.912 173.912 175.254 -1.342 RESID 23 (E): CA 56.669 56.669 56.878 -0.209 RESID 23 (E): CB 30.833 30.833 29.995 0.838 RESID 23 (E): H 8.262 8.262 8.353 -0.091 RESID 24 (Y): N 119.210 119.210 117.059 2.151 RESID 24 (Y): HA 5.117 5.117 5.185 -0.068 RESID 24 (Y): C 175.310 175.310 173.775 1.535 RESID 24 (Y): CA 57.383 57.383 55.969 1.414 RESID 24 (Y): CB 41.585 41.585 41.232 0.353 RESID 24 (Y): H 8.355 8.355 7.874 0.481 RESID 25 (I): N 116.730 116.730 121.934 -5.204 RESID 25 (I): HA 4.827 4.827 4.549 0.278 RESID 25 (I): C 173.060 173.060 174.332 -1.272 RESID 25 (I): CA 59.604 59.604 59.788 -0.184 RESID 25 (I): CB 42.839 42.839 41.591 1.248 RESID 25 (I): H 9.202 9.202 9.242 -0.040 RESID 26 (K): N 123.966 123.966 126.440 -2.474 RESID 26 (K): HA 4.696 4.696 4.832 -0.136 RESID 26 (K): C 175.118 175.118 175.767 -0.649 RESID 26 (K): CA 55.041 55.041 55.806 -0.765 RESID 26 (K): CB 33.756 33.756 33.801 -0.045 RESID 26 (K): H 8.622 8.622 8.771 -0.149 RESID 27 (L): N 124.075 124.075 122.777 1.298 RESID 27 (L): C 175.478 175.478 177.221 -1.743 RESID 27 (L): CA 52.900 52.900 55.236 -2.336 RESID 27 (L): CB 46.626 46.626 42.358 4.268 RESID 27 (L): H 8.987 8.987 7.914 1.073 RESID 28 (K): N 120.606 120.606 123.412 -2.806 RESID 28 (K): C 173.695 173.695 175.922 -2.227 RESID 28 (K): CA 54.972 54.972 56.167 -1.195 RESID 28 (K): CB 34.937 34.937 33.588 1.349 RESID 28 (K): H 8.657 8.657 8.399 0.258 RESID 29 (V): N 123.987 123.987 120.431 3.556 RESID 29 (V): HA 5.088 5.088 4.376 0.712 RESID 29 (V): C 175.695 175.695 173.798 1.897 RESID 29 (V): CA 61.182 61.182 61.336 -0.154 RESID 29 (V): CB 32.339 32.339 34.632 -2.293 RESID 29 (V): H 9.149 9.149 8.107 1.042 RESID 30 (I): N 127.926 127.926 123.097 4.829 RESID 30 (I): HA 5.030 5.030 5.232 -0.202 RESID 30 (I): C 175.551 175.551 174.954 0.597 RESID 30 (I): CA 59.870 59.870 58.734 1.136 RESID 30 (I): CB 39.820 39.820 42.730 -2.910 RESID 30 (I): H 9.090 9.090 7.744 1.346 RESID 31 (G): N 113.156 113.156 107.069 6.087 RESID 31 (G): C 175.093 175.093 173.490 1.603 RESID 31 (G): CA 44.070 44.070 44.367 -0.297 RESID 31 (G): H 8.516 8.516 7.709 0.807 RESID 32 (Q): N 120.338 120.338 117.948 2.390 RESID 32 (Q): HA 4.159 4.159 4.029 0.130 RESID 32 (Q): C 175.647 175.647 177.938 -2.291 RESID 32 (Q): CA 57.837 57.837 58.082 -0.245 RESID 32 (Q): CB 28.734 28.734 28.697 0.037 RESID 32 (Q): H 8.768 8.768 8.559 0.209 RESID 33 (D): N 118.307 118.307 118.077 0.230 RESID 33 (D): HA 4.580 4.580 4.486 0.094 RESID 33 (D): C 176.032 176.032 175.737 0.295 RESID 33 (D): CA 53.418 53.418 53.856 -0.438 RESID 33 (D): CB 39.852 39.852 40.381 -0.529 RESID 33 (D): H 8.398 8.398 8.449 -0.051 RESID 34 (S): N 111.037 111.037 112.600 -1.563 RESID 34 (S): HA 4.087 4.087 4.131 -0.044 RESID 34 (S): C 173.159 173.159 173.034 0.125 RESID 34 (S): CA 60.368 60.368 59.127 1.242 RESID 34 (S): CB 62.204 62.204 62.033 0.171 RESID 34 (S): H 8.040 8.040 7.602 0.438 RESID 35 (S): N 117.267 117.267 116.373 0.894 RESID 35 (S): C 173.159 173.159 173.997 -0.838 RESID 35 (S): CA 58.667 58.667 58.129 0.538 RESID 35 (S): CB 63.898 63.898 63.985 -0.087 RESID 35 (S): H 8.105 8.105 7.824 0.281 RESID 36 (E): N 121.678 121.678 122.850 -1.172 RESID 36 (E): HA 5.146 5.146 4.901 0.245 RESID 36 (E): C 174.881 174.881 175.972 -1.091 RESID 36 (E): CA 55.269 55.269 55.210 0.059 RESID 36 (E): CB 32.437 32.437 32.027 0.410 RESID 36 (E): H 8.614 8.614 8.518 0.096 RESID 37 (I): N 124.257 124.257 125.876 -1.619 RESID 37 (I): HA 4.449 4.449 4.138 0.311 RESID 37 (I): C 174.129 174.129 174.322 -0.193 RESID 37 (I): CA 60.106 60.106 60.854 -0.748 RESID 37 (I): CB 41.028 41.028 38.907 2.121 RESID 37 (I): H 8.707 8.707 8.981 -0.274 RESID 38 (H): N 125.315 125.315 127.130 -1.815 RESID 38 (H): C 174.347 174.347 173.159 1.188 RESID 38 (H): CA 54.878 54.878 55.220 -0.342 RESID 38 (H): CB 32.199 32.199 30.668 1.532 RESID 38 (H): H 8.688 8.688 8.028 0.660 RESID 39 (F): N 119.811 119.811 124.094 -4.283 RESID 39 (F): C 173.575 173.575 174.979 -1.404 RESID 39 (F): CA 57.129 57.129 55.919 1.210 RESID 39 (F): CB 44.320 44.320 41.918 2.402 RESID 39 (F): H 9.123 9.123 7.971 1.152 RESID 40 (K): N 123.737 123.737 123.959 -0.222 RESID 40 (K): HA 5.320 5.320 4.657 0.663 RESID 40 (K): CA 55.551 55.551 55.885 -0.334 RESID 40 (K): CB 33.675 33.675 32.039 1.636 RESID 40 (K): H 8.787 8.787 8.405 0.382 RESID 41 (V): N 119.542 119.542 120.891 -1.349 RESID 41 (V): HA 4.986 4.986 4.741 0.245 RESID 41 (V): C 173.864 173.864 174.693 -0.829 RESID 41 (V): CA 58.689 58.689 59.651 -0.963 RESID 41 (V): CB 35.616 35.616 35.416 0.200 RESID 41 (V): H 9.154 9.154 8.264 0.890 RESID 42 (K): N 122.112 122.112 121.019 1.093 RESID 42 (K): HA 4.580 4.580 4.510 0.070 RESID 42 (K): C 178.875 178.875 176.491 2.384 RESID 42 (K): CA 56.242 56.242 56.258 -0.016 RESID 42 (K): CB 33.043 33.043 32.888 0.155 RESID 42 (K): H 8.596 8.596 8.334 0.262 RESID 43 (M): N 119.555 119.555 120.701 -1.146 RESID 43 (M): HA 4.145 4.145 4.463 -0.318 RESID 43 (M): C 176.131 176.131 176.568 -0.437 RESID 43 (M): CA 57.384 57.384 56.357 1.027 RESID 43 (M): CB 32.289 32.289 31.735 0.554 RESID 43 (M): H 8.578 8.578 8.703 -0.125 RESID 44 (T): N 136.035 136.035 113.422 22.613 RESID 44 (T): HA 4.362 4.362 4.522 -0.160 RESID 44 (T): C 174.057 174.057 174.452 -0.395 RESID 44 (T): CA 59.896 59.896 60.078 -0.182 RESID 44 (T): CB 68.760 68.760 70.479 -1.719 RESID 44 (T): H 7.011 7.011 8.120 -1.109 RESID 45 (T): N 120.731 120.731 115.903 4.828 RESID 45 (T): HA 4.188 4.188 4.171 0.017 RESID 45 (T): C 173.535 173.535 175.487 -1.952 RESID 45 (T): CA 63.158 63.158 61.964 1.194 RESID 45 (T): CB 69.690 69.690 69.813 -0.123 RESID 45 (T): H 7.266 7.266 8.273 -1.007 RESID 46 (H): N 125.685 125.685 121.310 4.375 RESID 46 (H): HA 4.798 4.798 4.423 0.375 RESID 46 (H): C 177.888 177.888 176.054 1.834 RESID 46 (H): CA 56.136 56.136 55.446 0.690 RESID 46 (H): CB 29.550 29.550 30.360 -0.810 RESID 46 (H): H 8.797 8.797 8.471 0.326 RESID 47 (L): N 124.554 124.554 123.732 0.822 RESID 47 (L): HA 4.029 4.029 3.981 0.048 RESID 47 (L): C 176.800 176.800 178.086 -1.286 RESID 47 (L): CA 55.963 55.963 58.026 -2.063 RESID 47 (L): CB 40.936 40.936 42.233 -1.297 RESID 47 (L): H 9.372 9.372 9.075 0.297 RESID 48 (K): N 121.400 121.400 116.828 4.572 RESID 48 (K): HA 5.146 5.146 3.955 1.191 RESID 48 (K): C 176.418 176.418 178.658 -2.240 RESID 48 (K): CA 60.493 60.493 59.198 1.295 RESID 48 (K): CB 33.242 33.242 31.612 1.630 RESID 48 (K): H 8.599 8.599 8.007 0.592 RESID 49 (K): N 114.215 114.215 120.627 -6.412 RESID 49 (K): HA 4.130 4.130 4.046 0.084 RESID 49 (K): C 178.635 178.635 178.251 0.384 RESID 49 (K): CA 58.454 58.454 58.275 0.179 RESID 49 (K): CB 31.756 31.756 32.227 -0.471 RESID 49 (K): H 7.627 7.627 7.447 0.180 RESID 50 (L): N 121.526 121.526 121.658 -0.132 RESID 50 (L): HA 3.695 3.695 3.843 -0.148 RESID 50 (L): C 177.117 177.117 177.923 -0.806 RESID 50 (L): CA 58.437 58.437 57.049 1.388 RESID 50 (L): CB 41.829 41.829 41.606 0.223 RESID 50 (L): H 6.790 6.790 7.876 -1.086 RESID 51 (K): N 118.154 118.154 118.380 -0.226 RESID 51 (K): HA 4.463 4.463 3.318 1.145 RESID 51 (K): C 178.273 178.273 178.853 -0.580 RESID 51 (K): CA 55.933 55.933 59.626 -3.693 RESID 51 (K): CB 30.924 30.924 31.968 -1.044 RESID 51 (K): H 7.588 7.588 8.076 -0.488 RESID 52 (E): N 117.546 117.546 119.074 -1.528 RESID 52 (E): HA 3.985 3.985 4.057 -0.072 RESID 52 (E): C 178.996 178.996 178.630 0.366 RESID 52 (E): CA 59.648 59.648 58.777 0.871 RESID 52 (E): CB 29.985 29.985 29.607 0.378 RESID 52 (E): H 8.504 8.504 7.360 1.144 RESID 53 (S): N 115.472 115.472 116.037 -0.565 RESID 53 (S): HA 4.319 4.319 4.175 0.144 RESID 53 (S): C 176.755 176.755 177.202 -0.447 RESID 53 (S): CA 61.886 61.886 61.093 0.793 RESID 53 (S): CB 63.186 63.186 63.088 0.098 RESID 53 (S): H 7.981 7.981 7.779 0.202 RESID 54 (Y): N 122.429 122.429 120.368 2.061 RESID 54 (Y): HA 4.478 4.478 4.308 0.170 RESID 54 (Y): C 176.948 176.948 177.049 -0.101 RESID 54 (Y): CA 63.306 63.306 59.460 3.846 RESID 54 (Y): CB 38.584 38.584 37.868 0.716 RESID 54 (Y): H 8.867 8.867 7.748 1.119 RESID 55 (C): N 117.318 117.318 113.300 4.018 RESID 55 (C): HA 3.971 3.971 4.956 -0.985 RESID 55 (C): C 176.876 176.876 176.312 0.564 RESID 55 (C): CA 65.025 65.025 56.668 8.357 RESID 55 (C): CB 33.852 33.852 27.399 6.453 RESID 55 (C): H 8.698 8.698 7.699 0.999 RESID 56 (Q): N 119.033 119.033 121.890 -2.857 RESID 56 (Q): HA 4.145 4.145 3.967 0.178 RESID 56 (Q): C 178.635 178.635 178.261 0.374 RESID 56 (Q): CA 58.669 58.669 58.879 -0.210 RESID 56 (Q): CB 28.183 28.183 28.302 -0.118 RESID 56 (Q): H 8.347 8.347 7.764 0.583 RESID 57 (R): N 119.910 119.910 116.302 3.608 RESID 57 (R): HA 4.058 4.058 4.171 -0.113 RESID 57 (R): C 177.912 177.912 177.788 0.124 RESID 57 (R): CA 58.569 58.569 58.037 0.532 RESID 57 (R): CB 29.700 29.700 29.323 0.377 RESID 57 (R): H 8.046 8.046 8.459 -0.413 RESID 58 (Q): N 114.130 114.130 118.101 -3.971 RESID 58 (Q): HA 4.304 4.304 4.321 -0.017 RESID 58 (Q): C 176.057 176.057 177.181 -1.124 RESID 58 (Q): CA 55.090 55.090 55.968 -0.878 RESID 58 (Q): CB 29.810 29.810 29.373 0.437 RESID 58 (Q): H 7.866 7.866 7.546 0.320 RESID 59 (G): N 109.643 109.643 107.997 1.646 RESID 59 (G): C 174.442 174.442 174.258 0.184 RESID 59 (G): CA 46.626 46.626 45.576 1.050 RESID 59 (G): H 7.976 7.976 8.258 -0.282 RESID 60 (V): N 112.094 112.094 117.544 -5.450 RESID 60 (V): HA 4.957 4.957 4.768 0.189 RESID 60 (V): CA 57.494 57.494 58.700 -1.206 RESID 60 (V): CB 32.992 32.992 32.830 0.162 RESID 60 (V): H 7.670 7.670 7.479 0.191 RESID 61 (P): C 178.680 178.680 178.169 0.511 RESID 61 (P): CA 62.300 62.300 62.425 -0.125 RESID 61 (P): CB 32.639 32.639 32.987 -0.348 RESID 62 (M): N 124.414 124.414 117.960 6.454 RESID 62 (M): HA 4.797 4.797 4.213 0.584 RESID 62 (M): C 177.068 177.068 176.987 0.081 RESID 62 (M): CA 58.255 58.255 58.978 -0.723 RESID 62 (M): CB 32.639 32.639 31.914 0.725 RESID 62 (M): H 9.008 9.008 8.726 0.282 RESID 63 (N): N 113.031 113.031 116.938 -3.907 RESID 63 (N): HA 4.696 4.696 4.590 0.106 RESID 63 (N): C 175.286 175.286 175.867 -0.581 RESID 63 (N): CA 53.809 53.809 54.752 -0.944 RESID 63 (N): CB 37.227 37.227 37.392 -0.165 RESID 63 (N): H 8.451 8.451 8.438 0.013 RESID 64 (S): N 112.995 112.995 113.040 -0.045 RESID 64 (S): HA 4.522 4.522 4.600 -0.078 RESID 64 (S): C 172.997 172.997 173.167 -0.170 RESID 64 (S): CA 59.459 59.459 58.966 0.493 RESID 64 (S): CB 64.834 64.834 64.144 0.690 RESID 64 (S): H 7.970 7.970 7.877 0.093 RESID 65 (L): N 120.891 120.891 117.964 2.927 RESID 65 (L): HA 5.130 5.130 5.305 -0.175 RESID 65 (L): C 175.213 175.213 175.262 -0.049 RESID 65 (L): CA 53.583 53.583 53.182 0.401 RESID 65 (L): CB 46.172 46.172 45.728 0.444 RESID 65 (L): H 7.341 7.341 7.553 -0.212 RESID 66 (R): N 119.991 119.991 115.917 4.074 RESID 66 (R): HA 4.190 4.190 4.836 -0.646 RESID 66 (R): C 172.587 172.587 174.220 -1.633 RESID 66 (R): CA 54.557 54.557 54.285 0.272 RESID 66 (R): CB 33.286 33.286 33.386 -0.100 RESID 66 (R): H 8.974 8.974 9.046 -0.072 RESID 67 (F): N 122.487 122.487 122.858 -0.371 RESID 67 (F): HA 4.957 4.957 5.475 -0.518 RESID 67 (F): C 173.744 173.744 173.255 0.489 RESID 67 (F): CA 56.283 56.283 56.101 0.182 RESID 67 (F): CB 40.709 40.709 42.436 -1.727 RESID 67 (F): H 8.928 8.928 9.145 -0.217 RESID 68 (L): N 124.052 124.052 126.585 -2.533 RESID 68 (L): HA 5.304 5.304 5.136 0.168 RESID 68 (L): C 175.526 175.526 174.504 1.022 RESID 68 (L): CA 53.728 53.728 53.789 -0.061 RESID 68 (L): CB 46.344 46.344 45.604 0.740 RESID 68 (L): H 9.751 9.751 8.900 0.851 RESID 69 (F): N 119.373 119.373 121.324 -1.951 RESID 69 (F): HA 5.217 5.217 4.976 0.241 RESID 69 (F): C 174.539 174.539 175.183 -0.644 RESID 69 (F): CA 56.728 56.728 56.567 0.161 RESID 69 (F): CB 41.792 41.792 43.172 -1.380 RESID 69 (F): H 9.031 9.031 9.064 -0.033 RESID 70 (E): N 128.939 128.939 126.784 2.155 RESID 70 (E): HA 3.582 3.582 3.941 -0.359 RESID 70 (E): C 176.365 176.365 176.513 -0.148 RESID 70 (E): CA 56.675 56.675 57.200 -0.525 RESID 70 (E): CB 26.910 26.910 28.848 -1.938 RESID 70 (E): H 9.409 9.409 8.605 0.804 RESID 71 (G): N 103.224 103.224 104.886 -1.662 RESID 71 (G): C 173.141 173.141 173.657 -0.516 RESID 71 (G): CA 45.367 45.367 45.475 -0.108 RESID 71 (G): H 8.854 8.854 8.010 0.844 RESID 72 (Q): N 120.527 120.527 118.736 1.791 RESID 72 (Q): HA 4.629 4.629 4.501 0.128 RESID 72 (Q): C 174.804 174.804 174.805 -0.001 RESID 72 (Q): CA 53.765 53.765 53.889 -0.124 RESID 72 (Q): CB 30.891 30.891 32.007 -1.116 RESID 72 (Q): H 8.017 8.017 7.784 0.233 RESID 73 (R): N 125.113 125.113 124.237 0.876 RESID 73 (R): HA 4.392 4.392 4.457 -0.064 RESID 73 (R): C 176.538 176.538 176.409 0.129 RESID 73 (R): CA 57.174 57.174 57.004 0.170 RESID 73 (R): CB 30.305 30.305 30.812 -0.507 RESID 73 (R): H 8.844 8.844 8.564 0.280 RESID 74 (I): N 126.660 126.660 120.393 6.267 RESID 74 (I): HA 4.537 4.537 4.746 -0.209 RESID 74 (I): CA 61.150 61.150 59.730 1.420 RESID 74 (I): CB 39.121 39.121 41.126 -2.005 RESID 74 (I): H 8.992 8.992 8.272 0.720 RESID 75 (A): N 139.516 139.516 124.084 15.432 RESID 75 (A): C 177.623 177.623 177.158 0.465 RESID 75 (A): CA 50.743 50.743 51.467 -0.724 RESID 75 (A): CB 18.447 18.447 19.449 -1.002 RESID 75 (A): H 10.936 10.936 8.693 2.243 RESID 76 (D): N 120.389 120.389 115.596 4.793 RESID 76 (D): C 175.743 175.743 175.863 -0.120 RESID 76 (D): CA 57.088 57.088 55.079 2.009 RESID 76 (D): CB 40.148 40.148 40.935 -0.787 RESID 76 (D): H 8.775 8.775 8.617 0.158 RESID 77 (N): N 109.444 109.444 116.948 -7.504 RESID 77 (N): HA 4.334 4.334 4.719 -0.385 RESID 77 (N): C 175.671 175.671 174.343 1.328 RESID 77 (N): CA 51.974 51.974 52.352 -0.378 RESID 77 (N): CB 37.342 37.342 38.830 -1.488 RESID 77 (N): H 7.784 7.784 7.867 -0.083 RESID 78 (H): N 119.768 119.768 119.618 0.150 RESID 78 (H): HA 4.942 4.942 5.016 -0.074 RESID 78 (H): C 175.189 175.189 175.737 -0.548 RESID 78 (H): CA 56.682 56.682 56.197 0.485 RESID 78 (H): CB 33.541 33.541 30.451 3.090 RESID 78 (H): H 7.224 7.224 7.947 -0.723 RESID 79 (T): N 108.230 108.230 114.436 -6.206 RESID 79 (T): HA 5.261 5.261 4.727 0.534 RESID 79 (T): CA 58.745 58.745 58.752 -0.007 RESID 79 (T): CB 69.771 69.771 69.504 0.267 RESID 79 (T): H 7.336 7.336 8.533 -1.197 RESID 80 (P): C 178.056 178.056 178.747 -0.691 RESID 80 (P): CA 65.739 65.739 65.332 0.407 RESID 80 (P): CB 32.701 32.701 31.873 0.828 RESID 81 (K): N 115.265 115.265 119.093 -3.828 RESID 81 (K): HA 3.958 3.958 4.018 -0.060 RESID 81 (K): C 178.900 178.900 178.635 0.265 RESID 81 (K): CA 58.810 58.810 59.215 -0.405 RESID 81 (K): CB 32.882 32.882 32.179 0.703 RESID 81 (K): H 8.116 8.116 8.366 -0.250 RESID 82 (E): N 120.751 120.751 118.198 2.553 RESID 82 (E): HA 3.969 3.969 4.043 -0.074 RESID 82 (E): C 178.153 178.153 179.133 -0.980 RESID 82 (E): CA 58.888 58.888 58.633 0.255 RESID 82 (E): CB 30.285 30.285 29.566 0.719 RESID 82 (E): H 8.011 8.011 7.818 0.193 RESID 83 (L): N 114.989 114.989 118.474 -3.485 RESID 83 (L): HA 4.233 4.233 3.762 0.471 RESID 83 (L): C 176.322 176.322 178.030 -1.708 RESID 83 (L): CA 54.682 54.682 55.468 -0.786 RESID 83 (L): CB 42.442 42.442 41.762 0.680 RESID 83 (L): H 7.529 7.529 7.112 0.417 RESID 84 (G): N 107.997 107.997 106.688 1.309 RESID 84 (G): C 174.972 174.972 175.024 -0.052 RESID 84 (G): CA 46.370 46.370 46.335 0.035 RESID 84 (G): H 7.698 7.698 7.879 -0.181 RESID 85 (M): N 117.521 117.521 116.786 0.735 RESID 85 (M): HA 4.204 4.204 4.630 -0.426 RESID 85 (M): C 174.089 174.089 177.317 -3.228 RESID 85 (M): CA 56.804 56.804 54.414 2.390 RESID 85 (M): CB 34.800 34.800 33.099 1.701 RESID 85 (M): H 7.670 7.670 7.845 -0.175 RESID 86 (E): N 120.820 120.820 118.344 2.476 RESID 86 (E): HA 4.450 4.450 3.835 0.615 RESID 86 (E): C 175.089 175.089 176.841 -1.752 RESID 86 (E): CA 56.478 56.478 59.283 -2.805 RESID 86 (E): CB 26.307 26.307 28.421 -2.114 RESID 86 (E): H 9.353 9.353 8.946 0.407 RESID 87 (E): N 119.175 119.175 117.649 1.526 RESID 87 (E): HA 4.305 4.305 4.722 -0.417 RESID 87 (E): C 177.093 177.093 175.037 2.056 RESID 87 (E): CA 58.608 58.608 56.576 2.032 RESID 87 (E): CB 29.985 29.985 32.959 -2.974 RESID 87 (E): H 8.364 8.364 8.133 0.231 RESID 88 (E): N 118.716 118.716 118.765 -0.049 RESID 88 (E): HA 3.726 3.726 4.360 -0.634 RESID 88 (E): C 174.659 174.659 174.374 0.285 RESID 88 (E): CA 58.700 58.700 55.357 3.343 RESID 88 (E): CB 26.683 26.683 31.956 -5.273 RESID 88 (E): H 9.388 9.388 8.058 1.330 RESID 89 (D): N 120.183 120.183 122.623 -2.440 RESID 89 (D): HA 4.914 4.914 4.598 0.316 RESID 89 (D): C 174.057 174.057 175.359 -1.302 RESID 89 (D): CA 55.486 55.486 52.842 2.644 RESID 89 (D): CB 42.106 42.106 43.343 -1.237 RESID 89 (D): H 8.194 8.194 8.170 0.024 RESID 90 (V): N 116.478 116.478 121.775 -5.297 RESID 90 (V): HA 4.957 4.957 3.904 1.053 RESID 90 (V): C 175.623 175.623 174.285 1.338 RESID 90 (V): CA 61.447 61.447 62.750 -1.303 RESID 90 (V): CB 34.964 34.964 30.825 4.139 RESID 90 (V): H 8.207 8.207 8.157 0.050 RESID 91 (I): N 127.324 127.324 128.299 -0.975 RESID 91 (I): HA 4.826 4.826 4.245 0.581 RESID 91 (I): C 174.466 174.466 174.730 -0.264 RESID 91 (I): CA 59.582 59.582 59.983 -0.402 RESID 91 (I): CB 40.923 40.923 38.875 2.048 RESID 91 (I): H 9.207 9.207 7.691 1.516 RESID 92 (E): N 125.726 125.726 127.247 -1.521 RESID 92 (E): HA 4.870 4.870 5.042 -0.172 RESID 92 (E): C 174.828 174.828 175.008 -0.180 RESID 92 (E): CA 55.061 55.061 54.994 0.067 RESID 92 (E): CB 33.312 33.312 34.917 -1.605 RESID 92 (E): H 8.900 8.900 8.751 0.149 RESID 93 (V): N 119.646 119.646 124.484 -4.838 RESID 93 (V): HA 4.219 4.219 4.651 -0.432 RESID 93 (V): C 174.525 174.525 174.805 -0.280 RESID 93 (V): CA 59.492 59.492 62.498 -3.006 RESID 93 (V): CB 33.989 33.989 32.616 1.373 RESID 93 (V): H 7.828 7.828 8.412 -0.584 RESID 94 (Y): N 124.262 124.262 126.135 -1.873 RESID 94 (Y): HA 5.188 5.188 5.108 0.080 RESID 94 (Y): C 174.129 174.129 175.158 -1.029 RESID 94 (Y): CA 56.020 56.020 56.509 -0.489 RESID 94 (Y): CB 42.456 42.456 42.643 -0.187 RESID 94 (Y): H 8.597 8.597 9.287 -0.690 RESID 95 (Q): N 120.886 120.886 119.696 1.190 RESID 95 (Q): HA 4.580 4.580 4.571 0.009 RESID 95 (Q): C 176.105 176.105 176.467 -0.362 RESID 95 (Q): CA 56.020 56.020 55.521 0.499 RESID 95 (Q): CB 29.442 29.442 29.930 -0.488 RESID 95 (Q): H 8.728 8.728 9.166 -0.438 RESID 96 (E): N 124.981 124.981 122.114 2.867 RESID 96 (E): HA 4.363 4.363 4.324 0.039 RESID 96 (E): C 175.936 175.936 177.234 -1.298 RESID 96 (E): CA 56.139 56.139 56.730 -0.591 RESID 96 (E): CB 30.438 30.438 30.302 0.136 RESID 96 (E): H 8.479 8.479 8.434 0.045 RESID 97 (Q): N 122.487 122.487 121.556 0.931 RESID 97 (Q): HA 4.465 4.465 4.555 -0.090 RESID 97 (Q): C 175.792 175.792 177.217 -1.425 RESID 97 (Q): CA 55.806 55.806 56.762 -0.956 RESID 97 (Q): CB 29.422 29.422 28.814 0.608 RESID 97 (Q): H 8.796 8.796 8.695 0.101 RESID 98 (T): N 115.543 115.543 113.303 2.240 RESID 98 (T): HA 4.363 4.363 4.148 0.215 RESID 98 (T): C 174.852 174.852 175.505 -0.653 RESID 98 (T): CA 62.051 62.051 64.096 -2.045 RESID 98 (T): CB 69.812 69.812 68.136 1.676 RESID 98 (T): H 8.364 8.364 8.052 0.312 RESID 99 (G): N 111.338 111.338 109.589 1.749 RESID 99 (G): C 174.274 174.274 175.275 -1.001 RESID 99 (G): CA 45.486 45.486 44.513 0.973 RESID 99 (G): H 8.562 8.562 8.316 0.246 N HA C CA CB H RESID 6 (D): 5.114 0.284 -0.060 -0.633 0.685 -0.185 RESID 7 (Q): 3.104 0.056 -0.177 -0.806 -0.366 0.409 RESID 8 (E): 2.018 -0.249 0.370 1.185 -1.366 0.354 RESID 9 (A): 0.183 0.054 -0.867 0.544 -0.255 0.006 RESID 10 (K): -0.594 0.153 ----- -0.813 0.539 -0.067 RESID 11 (P): ----- ----- 0.026 0.063 -0.262 ----- RESID 12 (S): 4.020 0.283 0.313 -0.608 1.084 -0.098 RESID 13 (T): 1.510 -0.004 -1.139 -0.116 -0.350 0.400 RESID 14 (E): 2.861 0.078 -0.205 0.327 0.672 -0.162 RESID 15 (D): 5.126 0.307 0.957 0.013 1.104 0.277 RESID 16 (L): 3.032 0.057 -0.735 -1.257 -0.125 0.570 RESID 17 (G): -5.037 ----- -1.227 0.612 ----- -0.096 RESID 18 (D): -1.767 -0.256 0.198 1.896 1.206 -0.247 RESID 19 (K): 4.296 0.399 0.334 -1.489 1.816 0.480 RESID 20 (K): 3.346 -0.018 -0.757 -0.167 -0.117 0.188 RESID 21 (E): 1.639 -0.035 -0.636 0.562 0.028 0.625 RESID 22 (G): -0.845 ----- -1.282 0.168 ----- -0.026 RESID 23 (E): -1.701 -0.099 -1.342 -0.209 0.838 -0.091 RESID 24 (Y): 2.151 -0.068 1.535 1.414 0.353 0.481 RESID 25 (I): -5.204 0.278 -1.272 -0.184 1.248 -0.040 RESID 26 (K): -2.474 -0.136 -0.649 -0.765 -0.045 -0.149 RESID 27 (L): 1.298 ----- -1.743 -2.336 4.268 1.073 RESID 28 (K): -2.806 ----- -2.227 -1.195 1.349 0.258 RESID 29 (V): 3.556 0.712 1.897 -0.154 -2.293 1.042 RESID 30 (I): 4.829 -0.202 0.597 1.136 -2.910 1.346 RESID 31 (G): 6.087 ----- 1.603 -0.297 ----- 0.807 RESID 32 (Q): 2.390 0.130 -2.291 -0.245 0.037 0.209 RESID 33 (D): 0.230 0.094 0.295 -0.438 -0.529 -0.051 RESID 34 (S): -1.563 -0.044 0.125 1.242 0.171 0.438 RESID 35 (S): 0.894 ----- -0.838 0.538 -0.087 0.281 RESID 36 (E): -1.172 0.245 -1.091 0.059 0.410 0.096 RESID 37 (I): -1.619 0.311 -0.193 -0.748 2.121 -0.274 RESID 38 (H): -1.815 ----- 1.188 -0.342 1.532 0.660 RESID 39 (F): -4.283 ----- -1.404 1.210 2.402 1.152 RESID 40 (K): -0.222 0.663 ----- -0.334 1.636 0.382 RESID 41 (V): -1.349 0.245 -0.829 -0.963 0.200 0.890 RESID 42 (K): 1.093 0.070 2.384 -0.016 0.155 0.262 RESID 43 (M): -1.146 -0.318 -0.437 1.027 0.554 -0.125 RESID 44 (T): 22.613 -0.160 -0.395 -0.182 -1.719 -1.109 RESID 45 (T): 4.828 0.017 -1.952 1.194 -0.123 -1.007 RESID 46 (H): 4.375 0.375 1.834 0.690 -0.810 0.326 RESID 47 (L): 0.822 0.048 -1.286 -2.063 -1.297 0.297 RESID 48 (K): 4.572 1.191 -2.240 1.295 1.630 0.592 RESID 49 (K): -6.412 0.084 0.384 0.179 -0.471 0.180 RESID 50 (L): -0.132 -0.148 -0.806 1.388 0.223 -1.086 RESID 51 (K): -0.226 1.145 -0.580 -3.693 -1.044 -0.488 RESID 52 (E): -1.528 -0.072 0.366 0.871 0.378 1.144 RESID 53 (S): -0.565 0.144 -0.447 0.793 0.098 0.202 RESID 54 (Y): 2.061 0.170 -0.101 3.846 0.716 1.119 RESID 55 (C): 4.018 -0.985 0.564 8.357 6.453 0.999 RESID 56 (Q): -2.857 0.178 0.374 -0.210 -0.118 0.583 RESID 57 (R): 3.608 -0.113 0.124 0.532 0.377 -0.413 RESID 58 (Q): -3.971 -0.017 -1.124 -0.878 0.437 0.320 RESID 59 (G): 1.646 ----- 0.184 1.050 ----- -0.282 RESID 60 (V): -5.450 0.189 ----- -1.206 0.162 0.191 RESID 61 (P): ----- ----- 0.511 -0.125 -0.348 ----- RESID 62 (M): 6.454 0.584 0.081 -0.723 0.725 0.282 RESID 63 (N): -3.907 0.106 -0.581 -0.944 -0.165 0.013 RESID 64 (S): -0.045 -0.078 -0.170 0.493 0.690 0.093 RESID 65 (L): 2.927 -0.175 -0.049 0.401 0.444 -0.212 RESID 66 (R): 4.074 -0.646 -1.633 0.272 -0.100 -0.072 RESID 67 (F): -0.371 -0.518 0.489 0.182 -1.727 -0.217 RESID 68 (L): -2.533 0.168 1.022 -0.061 0.740 0.851 RESID 69 (F): -1.951 0.241 -0.644 0.161 -1.380 -0.033 RESID 70 (E): 2.155 -0.359 -0.148 -0.525 -1.938 0.804 RESID 71 (G): -1.662 ----- -0.516 -0.108 ----- 0.844 RESID 72 (Q): 1.791 0.128 -0.001 -0.124 -1.116 0.233 RESID 73 (R): 0.876 -0.064 0.129 0.170 -0.507 0.280 RESID 74 (I): 6.267 -0.209 ----- 1.420 -2.005 0.720 RESID 75 (A): 15.432 ----- 0.465 -0.724 -1.002 2.243 RESID 76 (D): 4.793 ----- -0.120 2.009 -0.787 0.158 RESID 77 (N): -7.504 -0.385 1.328 -0.378 -1.488 -0.083 RESID 78 (H): 0.150 -0.074 -0.548 0.485 3.090 -0.723 RESID 79 (T): -6.206 0.534 ----- -0.007 0.267 -1.197 RESID 80 (P): ----- ----- -0.691 0.407 0.828 ----- RESID 81 (K): -3.828 -0.060 0.265 -0.405 0.703 -0.250 RESID 82 (E): 2.553 -0.074 -0.980 0.255 0.719 0.193 RESID 83 (L): -3.485 0.471 -1.708 -0.786 0.680 0.417 RESID 84 (G): 1.309 ----- -0.052 0.035 ----- -0.181 RESID 85 (M): 0.735 -0.426 -3.228 2.390 1.701 -0.175 RESID 86 (E): 2.476 0.615 -1.752 -2.805 -2.114 0.407 RESID 87 (E): 1.526 -0.417 2.056 2.032 -2.974 0.231 RESID 88 (E): -0.049 -0.634 0.285 3.343 -5.273 1.330 RESID 89 (D): -2.440 0.316 -1.302 2.644 -1.237 0.024 RESID 90 (V): -5.297 1.053 1.338 -1.303 4.139 0.050 RESID 91 (I): -0.975 0.581 -0.264 -0.402 2.048 1.516 RESID 92 (E): -1.521 -0.172 -0.180 0.067 -1.605 0.149 RESID 93 (V): -4.838 -0.432 -0.280 -3.006 1.373 -0.584 RESID 94 (Y): -1.873 0.080 -1.029 -0.489 -0.187 -0.690 RESID 95 (Q): 1.190 0.009 -0.362 0.499 -0.488 -0.438 RESID 96 (E): 2.867 0.039 -1.298 -0.591 0.136 0.045 RESID 97 (Q): 0.931 -0.090 -1.425 -0.956 0.608 0.101 RESID 98 (T): 2.240 0.215 -0.653 -2.045 1.676 0.312 RESID 99 (G): 1.749 ----- -1.001 0.973 ----- 0.246 DATA CS_STAT_INFO N RMS: 4.260 ppm Count: 92 Average Difference: -0.692 +/- 4.227 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 92 Average Difference: -0.076 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.097 ppm Count: 90 Average Difference: 0.278 +/- 1.067 ppm DATA CS_STAT_INFO CA RMS: 1.475 ppm Count: 95 Average Difference: -0.115 +/- 1.479 ppm DATA CS_STAT_INFO CB RMS: 1.593 ppm Count: 88 Average Difference: -0.183 +/- 1.592 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 92 Average Difference: -0.202 +/- 0.583 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.253 116.253 116.908 -0.655 RESID 5 (S): HA 4.435 4.435 4.268 0.167 RESID 5 (S): C 175.527 175.527 175.147 0.380 RESID 5 (S): CA 58.538 58.538 60.255 -1.717 RESID 5 (S): CB 63.767 63.767 62.658 1.109 RESID 5 (S): H 8.339 8.339 8.443 -0.104 RESID 6 (D): N 122.167 122.167 121.289 0.878 RESID 6 (D): HA 4.609 4.609 4.578 0.031 RESID 6 (D): C 175.984 175.984 175.732 0.252 RESID 6 (D): CA 54.709 54.709 54.571 0.138 RESID 6 (D): CB 40.938 40.938 41.224 -0.286 RESID 6 (D): H 8.374 8.374 8.184 0.190 RESID 7 (Q): N 119.425 119.425 119.433 -0.008 RESID 7 (Q): HA 4.333 4.333 4.222 0.111 RESID 7 (Q): C 175.647 175.647 174.624 1.023 RESID 7 (Q): CA 56.030 56.030 56.709 -0.679 RESID 7 (Q): CB 29.352 29.352 29.452 -0.100 RESID 7 (Q): H 8.246 8.246 7.654 0.592 RESID 8 (E): N 121.318 121.318 119.742 1.576 RESID 8 (E): HA 4.260 4.260 4.455 -0.195 RESID 8 (E): C 175.671 175.671 175.165 0.506 RESID 8 (E): CA 56.413 56.413 55.386 1.026 RESID 8 (E): CB 30.257 30.257 30.628 -0.371 RESID 8 (E): H 8.292 8.292 8.244 0.048 RESID 9 (A): N 125.112 125.112 123.404 1.708 RESID 9 (A): HA 4.304 4.304 4.297 0.007 RESID 9 (A): C 176.900 176.900 177.569 -0.669 RESID 9 (A): CA 52.340 52.340 52.161 0.179 RESID 9 (A): CB 19.157 19.157 19.212 -0.055 RESID 9 (A): H 8.256 8.256 8.123 0.133 RESID 10 (K): N 122.022 122.022 124.377 -2.355 RESID 10 (K): HA 4.624 4.624 4.319 0.305 RESID 10 (K): CA 54.024 54.024 55.081 -1.057 RESID 10 (K): CB 32.507 32.507 32.812 -0.305 RESID 10 (K): H 8.304 8.304 8.394 -0.090 RESID 11 (P): C 176.611 176.611 176.636 -0.025 RESID 11 (P): CA 62.980 62.980 62.373 0.607 RESID 11 (P): CB 32.158 32.158 32.467 -0.309 RESID 12 (S): N 116.675 116.675 116.323 0.352 RESID 12 (S): HA 4.508 4.508 4.460 0.048 RESID 12 (S): C 174.635 174.635 174.502 0.133 RESID 12 (S): CA 58.109 58.109 59.354 -1.245 RESID 12 (S): CB 63.719 63.719 63.752 -0.033 RESID 12 (S): H 8.597 8.597 8.440 0.157 RESID 13 (T): N 115.633 115.633 121.264 -5.631 RESID 13 (T): HA 4.362 4.362 4.426 -0.064 RESID 13 (T): C 174.250 174.250 173.535 0.715 RESID 13 (T): CA 61.927 61.927 61.925 0.002 RESID 13 (T): CB 69.536 69.536 69.933 -0.397 RESID 13 (T): H 8.257 8.257 8.761 -0.504 RESID 14 (E): N 122.868 122.868 122.502 0.366 RESID 14 (E): HA 4.275 4.275 4.004 0.271 RESID 14 (E): C 175.478 175.478 175.895 -0.417 RESID 14 (E): CA 56.605 56.605 57.585 -0.980 RESID 14 (E): CB 30.353 30.353 28.418 1.935 RESID 14 (E): H 8.390 8.390 8.796 -0.406 RESID 15 (D): N 121.875 121.875 116.663 5.212 RESID 15 (D): HA 4.638 4.638 4.717 -0.079 RESID 15 (D): C 175.936 175.936 176.715 -0.779 RESID 15 (D): CA 54.153 54.153 54.264 -0.112 RESID 15 (D): CB 41.206 41.206 41.122 0.084 RESID 15 (D): H 8.420 8.420 8.383 0.037 RESID 16 (L): N 123.427 123.427 117.814 5.613 RESID 16 (L): HA 4.348 4.348 4.391 -0.043 RESID 16 (L): C 177.791 177.791 177.753 0.038 RESID 16 (L): CA 55.211 55.211 55.372 -0.161 RESID 16 (L): CB 42.115 42.115 42.436 -0.321 RESID 16 (L): H 8.386 8.386 7.312 1.074 RESID 17 (G): N 108.798 108.798 107.243 1.555 RESID 17 (G): C 173.623 173.623 175.351 -1.728 RESID 17 (G): CA 45.514 45.514 45.851 -0.337 RESID 17 (G): H 8.478 8.478 8.734 -0.256 RESID 18 (D): N 120.345 120.345 119.314 1.031 RESID 18 (D): HA 4.406 4.406 4.354 0.052 RESID 18 (D): C 176.057 176.057 177.300 -1.243 RESID 18 (D): CA 54.292 54.292 55.370 -1.078 RESID 18 (D): CB 41.126 41.126 40.657 0.469 RESID 18 (D): H 8.238 8.238 8.671 -0.433 RESID 19 (K): N 121.168 121.168 120.316 0.852 RESID 19 (K): HA 4.347 4.347 4.140 0.207 RESID 19 (K): C 176.370 176.370 177.664 -1.294 RESID 19 (K): CA 56.264 56.264 58.242 -1.978 RESID 19 (K): CB 32.487 32.487 32.459 0.028 RESID 19 (K): H 8.310 8.310 8.264 0.046 RESID 20 (K): N 122.016 122.016 119.486 2.530 RESID 20 (K): HA 4.319 4.319 4.207 0.112 RESID 20 (K): C 176.394 176.394 177.907 -1.513 RESID 20 (K): CA 56.418 56.418 57.596 -1.178 RESID 20 (K): CB 32.520 32.520 32.802 -0.282 RESID 20 (K): H 8.374 8.374 7.974 0.400 RESID 21 (E): N 121.742 121.742 115.089 6.653 RESID 21 (E): HA 4.319 4.319 3.957 0.362 RESID 21 (E): C 176.514 176.514 175.416 1.098 RESID 21 (E): CA 56.828 56.828 58.129 -1.301 RESID 21 (E): CB 30.076 30.076 29.392 0.683 RESID 21 (E): H 8.504 8.504 8.863 -0.359 RESID 22 (G): N 109.504 109.504 104.568 4.936 RESID 22 (G): C 173.069 173.069 171.893 1.176 RESID 22 (G): CA 45.249 45.249 44.628 0.621 RESID 22 (G): H 8.457 8.457 7.624 0.833 RESID 23 (E): N 119.664 119.664 118.840 0.824 RESID 23 (E): HA 4.261 4.261 4.603 -0.342 RESID 23 (E): C 173.912 173.912 174.497 -0.585 RESID 23 (E): CA 56.669 56.669 54.637 2.032 RESID 23 (E): CB 30.833 30.833 31.857 -1.024 RESID 23 (E): H 8.262 8.262 8.179 0.083 RESID 24 (Y): N 119.210 119.210 122.574 -3.364 RESID 24 (Y): HA 5.117 5.117 5.382 -0.265 RESID 24 (Y): C 175.310 175.310 175.107 0.203 RESID 24 (Y): CA 57.383 57.383 56.971 0.412 RESID 24 (Y): CB 41.585 41.585 42.507 -0.922 RESID 24 (Y): H 8.355 8.355 8.468 -0.113 RESID 25 (I): N 116.730 116.730 118.574 -1.844 RESID 25 (I): HA 4.827 4.827 4.605 0.222 RESID 25 (I): C 173.060 173.060 173.602 -0.542 RESID 25 (I): CA 59.604 59.604 60.143 -0.539 RESID 25 (I): CB 42.839 42.839 42.643 0.196 RESID 25 (I): H 9.202 9.202 9.247 -0.045 RESID 26 (K): N 123.966 123.966 124.220 -0.254 RESID 26 (K): HA 4.696 4.696 4.855 -0.159 RESID 26 (K): C 175.118 175.118 174.938 0.180 RESID 26 (K): CA 55.041 55.041 55.491 -0.450 RESID 26 (K): CB 33.756 33.756 34.622 -0.866 RESID 26 (K): H 8.622 8.622 8.778 -0.156 RESID 27 (L): N 124.075 124.075 125.889 -1.814 RESID 27 (L): C 175.478 175.478 174.725 0.753 RESID 27 (L): CA 52.900 52.900 54.691 -1.791 RESID 27 (L): CB 46.626 46.626 46.356 0.270 RESID 27 (L): H 8.987 8.987 8.419 0.568 RESID 28 (K): N 120.606 120.606 125.663 -5.057 RESID 28 (K): C 173.695 173.695 175.685 -1.990 RESID 28 (K): CA 54.972 54.972 55.964 -0.992 RESID 28 (K): CB 34.937 34.937 33.669 1.268 RESID 28 (K): H 8.657 8.657 8.767 -0.110 RESID 29 (V): N 123.987 123.987 124.245 -0.258 RESID 29 (V): HA 5.088 5.088 4.844 0.244 RESID 29 (V): C 175.695 175.695 175.083 0.612 RESID 29 (V): CA 61.182 61.182 60.931 0.251 RESID 29 (V): CB 32.339 32.339 33.801 -1.462 RESID 29 (V): H 9.149 9.149 9.131 0.018 RESID 30 (I): N 127.926 127.926 128.240 -0.314 RESID 30 (I): HA 5.030 5.030 4.574 0.456 RESID 30 (I): C 175.551 175.551 176.155 -0.604 RESID 30 (I): CA 59.870 59.870 60.364 -0.494 RESID 30 (I): CB 39.820 39.820 37.947 1.873 RESID 30 (I): H 9.090 9.090 8.739 0.351 RESID 31 (G): N 113.156 113.156 113.917 -0.761 RESID 31 (G): C 175.093 175.093 174.880 0.213 RESID 31 (G): CA 44.070 44.070 44.134 -0.064 RESID 31 (G): H 8.516 8.516 8.766 -0.250 RESID 32 (Q): N 120.338 120.338 116.031 4.307 RESID 32 (Q): HA 4.159 4.159 3.979 0.180 RESID 32 (Q): C 175.647 175.647 175.908 -0.261 RESID 32 (Q): CA 57.837 57.837 57.724 0.113 RESID 32 (Q): CB 28.734 28.734 28.651 0.083 RESID 32 (Q): H 8.768 8.768 8.510 0.258 RESID 33 (D): N 118.307 118.307 118.709 -0.402 RESID 33 (D): HA 4.580 4.580 4.682 -0.102 RESID 33 (D): C 176.032 176.032 175.856 0.176 RESID 33 (D): CA 53.418 53.418 53.283 0.135 RESID 33 (D): CB 39.852 39.852 40.540 -0.688 RESID 33 (D): H 8.398 8.398 8.119 0.279 RESID 34 (S): N 111.037 111.037 113.028 -1.991 RESID 34 (S): HA 4.087 4.087 4.113 -0.026 RESID 34 (S): C 173.159 173.159 173.191 -0.032 RESID 34 (S): CA 60.368 60.368 58.780 1.588 RESID 34 (S): CB 62.204 62.204 62.274 -0.070 RESID 34 (S): H 8.040 8.040 7.768 0.272 RESID 35 (S): N 117.267 117.267 116.999 0.268 RESID 35 (S): C 173.159 173.159 173.898 -0.739 RESID 35 (S): CA 58.667 58.667 58.995 -0.328 RESID 35 (S): CB 63.898 63.898 63.490 0.408 RESID 35 (S): H 8.105 8.105 7.911 0.194 RESID 36 (E): N 121.678 121.678 128.279 -6.601 RESID 36 (E): HA 5.146 5.146 4.631 0.515 RESID 36 (E): C 174.881 174.881 175.763 -0.882 RESID 36 (E): CA 55.269 55.269 55.810 -0.541 RESID 36 (E): CB 32.437 32.437 30.444 1.993 RESID 36 (E): H 8.614 8.614 8.814 -0.200 RESID 37 (I): N 124.257 124.257 128.348 -4.091 RESID 37 (I): HA 4.449 4.449 4.398 0.051 RESID 37 (I): C 174.129 174.129 174.412 -0.283 RESID 37 (I): CA 60.106 60.106 60.720 -0.614 RESID 37 (I): CB 41.028 41.028 39.776 1.252 RESID 37 (I): H 8.707 8.707 8.934 -0.227 RESID 38 (H): N 125.315 125.315 126.928 -1.613 RESID 38 (H): C 174.347 174.347 173.574 0.773 RESID 38 (H): CA 54.878 54.878 54.650 0.228 RESID 38 (H): CB 32.199 32.199 32.335 -0.136 RESID 38 (H): H 8.688 8.688 8.380 0.308 RESID 39 (F): N 119.811 119.811 124.333 -4.522 RESID 39 (F): C 173.575 173.575 174.415 -0.840 RESID 39 (F): CA 57.129 57.129 56.785 0.344 RESID 39 (F): CB 44.320 44.320 42.680 1.640 RESID 39 (F): H 9.123 9.123 8.965 0.158 RESID 40 (K): N 123.737 123.737 123.767 -0.030 RESID 40 (K): HA 5.320 5.320 4.546 0.774 RESID 40 (K): CA 55.551 55.551 56.864 -1.313 RESID 40 (K): CB 33.675 33.675 32.656 1.019 RESID 40 (K): H 8.787 8.787 8.362 0.425 RESID 41 (V): N 119.542 119.542 121.509 -1.967 RESID 41 (V): HA 4.986 4.986 4.839 0.147 RESID 41 (V): C 173.864 173.864 174.951 -1.087 RESID 41 (V): CA 58.689 58.689 59.743 -1.054 RESID 41 (V): CB 35.616 35.616 35.859 -0.243 RESID 41 (V): H 9.154 9.154 9.076 0.078 RESID 42 (K): N 122.112 122.112 120.806 1.306 RESID 42 (K): HA 4.580 4.580 4.101 0.479 RESID 42 (K): C 178.875 178.875 176.463 2.412 RESID 42 (K): CA 56.242 56.242 56.486 -0.244 RESID 42 (K): CB 33.043 33.043 32.749 0.293 RESID 42 (K): H 8.596 8.596 8.380 0.216 RESID 43 (M): N 119.555 119.555 122.814 -3.259 RESID 43 (M): HA 4.145 4.145 4.347 -0.202 RESID 43 (M): C 176.131 176.131 176.069 0.062 RESID 43 (M): CA 57.384 57.384 56.364 1.020 RESID 43 (M): CB 32.289 32.289 33.295 -1.006 RESID 43 (M): H 8.578 8.578 8.370 0.208 RESID 44 (T): N 136.035 136.035 115.986 20.049 RESID 44 (T): HA 4.362 4.362 4.460 -0.098 RESID 44 (T): C 174.057 174.057 174.173 -0.116 RESID 44 (T): CA 59.896 59.896 61.135 -1.239 RESID 44 (T): CB 68.760 68.760 69.860 -1.100 RESID 44 (T): H 7.011 7.011 7.945 -0.934 RESID 45 (T): N 120.731 120.731 116.123 4.608 RESID 45 (T): HA 4.188 4.188 4.333 -0.145 RESID 45 (T): C 173.535 173.535 174.120 -0.585 RESID 45 (T): CA 63.158 63.158 60.764 2.394 RESID 45 (T): CB 69.690 69.690 69.925 -0.235 RESID 45 (T): H 7.266 7.266 8.190 -0.924 RESID 46 (H): N 125.685 125.685 120.305 5.380 RESID 46 (H): HA 4.798 4.798 4.486 0.312 RESID 46 (H): C 177.888 177.888 175.786 2.102 RESID 46 (H): CA 56.136 56.136 55.600 0.536 RESID 46 (H): CB 29.550 29.550 30.295 -0.745 RESID 46 (H): H 8.797 8.797 8.411 0.386 RESID 47 (L): N 124.554 124.554 123.711 0.843 RESID 47 (L): HA 4.029 4.029 3.782 0.247 RESID 47 (L): C 176.800 176.800 178.135 -1.335 RESID 47 (L): CA 55.963 55.963 58.118 -2.155 RESID 47 (L): CB 40.936 40.936 41.367 -0.431 RESID 47 (L): H 9.372 9.372 8.477 0.895 RESID 48 (K): N 121.400 121.400 118.687 2.713 RESID 48 (K): HA 5.146 5.146 3.812 1.334 RESID 48 (K): C 176.418 176.418 178.850 -2.432 RESID 48 (K): CA 60.493 60.493 60.148 0.345 RESID 48 (K): CB 33.242 33.242 32.239 1.003 RESID 48 (K): H 8.599 8.599 8.231 0.368 RESID 49 (K): N 114.215 114.215 118.934 -4.719 RESID 49 (K): HA 4.130 4.130 4.014 0.116 RESID 49 (K): C 178.635 178.635 178.724 -0.089 RESID 49 (K): CA 58.454 58.454 58.675 -0.222 RESID 49 (K): CB 31.756 31.756 32.147 -0.390 RESID 49 (K): H 7.627 7.627 7.282 0.345 RESID 50 (L): N 121.526 121.526 122.147 -0.621 RESID 50 (L): HA 3.695 3.695 4.049 -0.354 RESID 50 (L): C 177.117 177.117 177.923 -0.806 RESID 50 (L): CA 58.437 58.437 57.888 0.549 RESID 50 (L): CB 41.829 41.829 41.181 0.648 RESID 50 (L): H 6.790 6.790 8.093 -1.303 RESID 51 (K): N 118.154 118.154 119.071 -0.917 RESID 51 (K): HA 4.463 4.463 3.706 0.757 RESID 51 (K): C 178.273 178.273 179.169 -0.896 RESID 51 (K): CA 55.933 55.933 60.267 -4.333 RESID 51 (K): CB 30.924 30.924 32.199 -1.274 RESID 51 (K): H 7.588 7.588 8.265 -0.677 RESID 52 (E): N 117.546 117.546 119.468 -1.922 RESID 52 (E): HA 3.985 3.985 4.137 -0.152 RESID 52 (E): C 178.996 178.996 179.350 -0.354 RESID 52 (E): CA 59.648 59.648 59.228 0.420 RESID 52 (E): CB 29.985 29.985 29.598 0.387 RESID 52 (E): H 8.504 8.504 7.653 0.851 RESID 53 (S): N 115.472 115.472 116.714 -1.242 RESID 53 (S): HA 4.319 4.319 4.243 0.076 RESID 53 (S): C 176.755 176.755 176.689 0.066 RESID 53 (S): CA 61.886 61.886 62.107 -0.221 RESID 53 (S): CB 63.186 63.186 63.015 0.171 RESID 53 (S): H 7.981 7.981 8.440 -0.459 RESID 54 (Y): N 122.429 122.429 120.885 1.544 RESID 54 (Y): HA 4.478 4.478 4.364 0.114 RESID 54 (Y): C 176.948 176.948 177.839 -0.891 RESID 54 (Y): CA 63.306 63.306 61.620 1.686 RESID 54 (Y): CB 38.584 38.584 38.643 -0.059 RESID 54 (Y): H 8.867 8.867 8.286 0.581 RESID 55 (C): N 117.318 117.318 117.639 -0.321 RESID 55 (C): HA 3.971 3.971 4.341 -0.370 RESID 55 (C): C 176.876 176.876 177.050 -0.174 RESID 55 (C): CA 65.025 65.025 59.898 5.127 RESID 55 (C): CB 33.852 33.852 26.735 7.117 RESID 55 (C): H 8.698 8.698 8.137 0.561 RESID 56 (Q): N 119.033 119.033 121.761 -2.728 RESID 56 (Q): HA 4.145 4.145 4.049 0.096 RESID 56 (Q): C 178.635 178.635 179.150 -0.515 RESID 56 (Q): CA 58.669 58.669 58.884 -0.215 RESID 56 (Q): CB 28.183 28.183 28.660 -0.477 RESID 56 (Q): H 8.347 8.347 8.580 -0.233 RESID 57 (R): N 119.910 119.910 118.588 1.322 RESID 57 (R): HA 4.058 4.058 4.111 -0.053 RESID 57 (R): C 177.912 177.912 177.556 0.356 RESID 57 (R): CA 58.569 58.569 58.480 0.090 RESID 57 (R): CB 29.700 29.700 29.716 -0.016 RESID 57 (R): H 8.046 8.046 7.647 0.399 RESID 58 (Q): N 114.130 114.130 116.929 -2.799 RESID 58 (Q): HA 4.304 4.304 4.438 -0.134 RESID 58 (Q): C 176.057 176.057 176.296 -0.239 RESID 58 (Q): CA 55.090 55.090 54.884 0.206 RESID 58 (Q): CB 29.810 29.810 28.768 1.042 RESID 58 (Q): H 7.866 7.866 7.592 0.274 RESID 59 (G): N 109.643 109.643 109.432 0.211 RESID 59 (G): C 174.442 174.442 174.050 0.392 RESID 59 (G): CA 46.626 46.626 45.641 0.985 RESID 59 (G): H 7.976 7.976 7.803 0.173 RESID 60 (V): N 112.094 112.094 115.195 -3.101 RESID 60 (V): HA 4.957 4.957 4.811 0.146 RESID 60 (V): CA 57.494 57.494 58.551 -1.057 RESID 60 (V): CB 32.992 32.992 33.045 -0.053 RESID 60 (V): H 7.670 7.670 7.864 -0.194 RESID 61 (P): C 178.680 178.680 178.325 0.355 RESID 61 (P): CA 62.300 62.300 62.263 0.037 RESID 61 (P): CB 32.639 32.639 33.158 -0.520 RESID 62 (M): N 124.414 124.414 117.136 7.278 RESID 62 (M): HA 4.797 4.797 4.345 0.452 RESID 62 (M): C 177.068 177.068 176.506 0.562 RESID 62 (M): CA 58.255 58.255 58.512 -0.257 RESID 62 (M): CB 32.639 32.639 32.550 0.089 RESID 62 (M): H 9.008 9.008 8.702 0.306 RESID 63 (N): N 113.031 113.031 117.332 -4.301 RESID 63 (N): HA 4.696 4.696 5.047 -0.351 RESID 63 (N): C 175.286 175.286 176.612 -1.326 RESID 63 (N): CA 53.809 53.809 52.903 0.906 RESID 63 (N): CB 37.227 37.227 38.317 -1.090 RESID 63 (N): H 8.451 8.451 8.562 -0.111 RESID 64 (S): N 112.995 112.995 117.803 -4.808 RESID 64 (S): HA 4.522 4.522 4.317 0.205 RESID 64 (S): C 172.997 172.997 173.575 -0.578 RESID 64 (S): CA 59.459 59.459 61.004 -1.545 RESID 64 (S): CB 64.834 64.834 63.721 1.113 RESID 64 (S): H 7.970 7.970 7.790 0.180 RESID 65 (L): N 120.891 120.891 119.410 1.481 RESID 65 (L): HA 5.130 5.130 4.988 0.142 RESID 65 (L): C 175.213 175.213 174.814 0.399 RESID 65 (L): CA 53.583 53.583 53.309 0.274 RESID 65 (L): CB 46.172 46.172 45.925 0.247 RESID 65 (L): H 7.341 7.341 7.388 -0.047 RESID 66 (R): N 119.991 119.991 120.019 -0.028 RESID 66 (R): HA 4.190 4.190 4.817 -0.627 RESID 66 (R): C 172.587 172.587 173.740 -1.153 RESID 66 (R): CA 54.557 54.557 54.817 -0.260 RESID 66 (R): CB 33.286 33.286 34.073 -0.787 RESID 66 (R): H 8.974 8.974 8.811 0.163 RESID 67 (F): N 122.487 122.487 121.225 1.262 RESID 67 (F): HA 4.957 4.957 5.587 -0.630 RESID 67 (F): C 173.744 173.744 174.795 -1.051 RESID 67 (F): CA 56.283 56.283 56.730 -0.447 RESID 67 (F): CB 40.709 40.709 42.125 -1.416 RESID 67 (F): H 8.928 8.928 8.680 0.248 RESID 68 (L): N 124.052 124.052 120.076 3.976 RESID 68 (L): HA 5.304 5.304 5.113 0.191 RESID 68 (L): C 175.526 175.526 174.800 0.726 RESID 68 (L): CA 53.728 53.728 53.584 0.144 RESID 68 (L): CB 46.344 46.344 46.407 -0.062 RESID 68 (L): H 9.751 9.751 9.178 0.573 RESID 69 (F): N 119.373 119.373 120.776 -1.403 RESID 69 (F): HA 5.217 5.217 5.024 0.193 RESID 69 (F): C 174.539 174.539 175.139 -0.600 RESID 69 (F): CA 56.728 56.728 57.045 -0.317 RESID 69 (F): CB 41.792 41.792 42.885 -1.093 RESID 69 (F): H 9.031 9.031 8.502 0.529 RESID 70 (E): N 128.939 128.939 126.210 2.729 RESID 70 (E): HA 3.582 3.582 3.752 -0.170 RESID 70 (E): C 176.365 176.365 176.311 0.054 RESID 70 (E): CA 56.675 56.675 57.205 -0.530 RESID 70 (E): CB 26.910 26.910 28.235 -1.325 RESID 70 (E): H 9.409 9.409 9.258 0.151 RESID 71 (G): N 103.224 103.224 103.310 -0.086 RESID 71 (G): C 173.141 173.141 174.206 -1.065 RESID 71 (G): CA 45.367 45.367 45.277 0.090 RESID 71 (G): H 8.854 8.854 8.747 0.107 RESID 72 (Q): N 120.527 120.527 119.583 0.944 RESID 72 (Q): HA 4.629 4.629 4.522 0.107 RESID 72 (Q): C 174.804 174.804 175.655 -0.851 RESID 72 (Q): CA 53.765 53.765 54.465 -0.700 RESID 72 (Q): CB 30.891 30.891 30.677 0.214 RESID 72 (Q): H 8.017 8.017 7.900 0.117 RESID 73 (R): N 125.113 125.113 121.410 3.703 RESID 73 (R): HA 4.392 4.392 4.175 0.217 RESID 73 (R): C 176.538 176.538 176.288 0.250 RESID 73 (R): CA 57.174 57.174 57.092 0.083 RESID 73 (R): CB 30.305 30.305 30.777 -0.472 RESID 73 (R): H 8.844 8.844 8.536 0.308 RESID 74 (I): N 126.660 126.660 117.495 9.165 RESID 74 (I): HA 4.537 4.537 4.138 0.399 RESID 74 (I): CA 61.150 61.150 58.876 2.274 RESID 74 (I): CB 39.121 39.121 40.809 -1.688 RESID 74 (I): H 8.992 8.992 8.582 0.410 RESID 75 (A): N 139.516 139.516 121.421 18.095 RESID 75 (A): C 177.623 177.623 177.596 0.027 RESID 75 (A): CA 50.743 50.743 50.845 -0.102 RESID 75 (A): CB 18.447 18.447 21.794 -3.347 RESID 75 (A): H 10.936 10.936 7.089 3.847 RESID 76 (D): N 120.389 120.389 119.117 1.272 RESID 76 (D): C 175.743 175.743 177.113 -1.370 RESID 76 (D): CA 57.088 57.088 57.474 -0.386 RESID 76 (D): CB 40.148 40.148 40.693 -0.545 RESID 76 (D): H 8.775 8.775 8.767 0.008 RESID 77 (N): N 109.444 109.444 116.742 -7.298 RESID 77 (N): HA 4.334 4.334 4.711 -0.377 RESID 77 (N): C 175.671 175.671 175.332 0.339 RESID 77 (N): CA 51.974 51.974 52.977 -1.003 RESID 77 (N): CB 37.342 37.342 39.210 -1.868 RESID 77 (N): H 7.784 7.784 8.324 -0.540 RESID 78 (H): N 119.768 119.768 119.778 -0.010 RESID 78 (H): HA 4.942 4.942 4.455 0.487 RESID 78 (H): C 175.189 175.189 174.525 0.664 RESID 78 (H): CA 56.682 56.682 57.146 -0.464 RESID 78 (H): CB 33.541 33.541 30.642 2.899 RESID 78 (H): H 7.224 7.224 8.302 -1.078 RESID 79 (T): N 108.230 108.230 113.021 -4.791 RESID 79 (T): HA 5.261 5.261 4.710 0.551 RESID 79 (T): CA 58.745 58.745 58.952 -0.207 RESID 79 (T): CB 69.771 69.771 70.674 -0.902 RESID 79 (T): H 7.336 7.336 8.058 -0.722 RESID 80 (P): C 178.056 178.056 178.178 -0.122 RESID 80 (P): CA 65.739 65.739 65.159 0.580 RESID 80 (P): CB 32.701 32.701 31.712 0.989 RESID 81 (K): N 115.265 115.265 117.946 -2.681 RESID 81 (K): HA 3.958 3.958 4.063 -0.105 RESID 81 (K): C 178.900 178.900 179.140 -0.240 RESID 81 (K): CA 58.810 58.810 58.741 0.069 RESID 81 (K): CB 32.882 32.882 31.843 1.039 RESID 81 (K): H 8.116 8.116 8.422 -0.306 RESID 82 (E): N 120.751 120.751 119.510 1.241 RESID 82 (E): HA 3.969 3.969 4.087 -0.118 RESID 82 (E): C 178.153 178.153 177.776 0.377 RESID 82 (E): CA 58.888 58.888 58.586 0.302 RESID 82 (E): CB 30.285 30.285 29.181 1.104 RESID 82 (E): H 8.011 8.011 7.630 0.381 RESID 83 (L): N 114.989 114.989 117.477 -2.488 RESID 83 (L): HA 4.233 4.233 4.431 -0.198 RESID 83 (L): C 176.322 176.322 176.788 -0.466 RESID 83 (L): CA 54.682 54.682 54.492 0.190 RESID 83 (L): CB 42.442 42.442 42.513 -0.071 RESID 83 (L): H 7.529 7.529 7.417 0.113 RESID 84 (G): N 107.997 107.997 108.823 -0.826 RESID 84 (G): C 174.972 174.972 173.347 1.625 RESID 84 (G): CA 46.370 46.370 44.893 1.477 RESID 84 (G): H 7.698 7.698 7.536 0.162 RESID 85 (M): N 117.521 117.521 119.966 -2.445 RESID 85 (M): HA 4.204 4.204 4.900 -0.696 RESID 85 (M): C 174.089 174.089 176.301 -2.212 RESID 85 (M): CA 56.804 56.804 53.571 3.233 RESID 85 (M): CB 34.800 34.800 34.805 -0.005 RESID 85 (M): H 7.670 7.670 8.272 -0.602 RESID 86 (E): N 120.820 120.820 121.276 -0.456 RESID 86 (E): HA 4.450 4.450 4.505 -0.055 RESID 86 (E): C 175.089 175.089 176.839 -1.750 RESID 86 (E): CA 56.478 56.478 57.360 -0.882 RESID 86 (E): CB 26.307 26.307 30.800 -4.493 RESID 86 (E): H 9.353 9.353 8.912 0.441 RESID 87 (E): N 119.175 119.175 117.930 1.245 RESID 87 (E): HA 4.305 4.305 4.445 -0.140 RESID 87 (E): C 177.093 177.093 174.855 2.238 RESID 87 (E): CA 58.608 58.608 56.738 1.870 RESID 87 (E): CB 29.985 29.985 31.113 -1.128 RESID 87 (E): H 8.364 8.364 8.569 -0.205 RESID 88 (E): N 118.716 118.716 116.772 1.944 RESID 88 (E): HA 3.726 3.726 5.042 -1.316 RESID 88 (E): C 174.659 174.659 174.789 -0.130 RESID 88 (E): CA 58.700 58.700 55.140 3.560 RESID 88 (E): CB 26.683 26.683 32.465 -5.782 RESID 88 (E): H 9.388 9.388 7.892 1.496 RESID 89 (D): N 120.183 120.183 118.325 1.858 RESID 89 (D): HA 4.914 4.914 5.026 -0.112 RESID 89 (D): C 174.057 174.057 174.045 0.012 RESID 89 (D): CA 55.486 55.486 53.110 2.376 RESID 89 (D): CB 42.106 42.106 45.008 -2.902 RESID 89 (D): H 8.194 8.194 8.226 -0.032 RESID 90 (V): N 116.478 116.478 119.152 -2.674 RESID 90 (V): HA 4.957 4.957 4.775 0.182 RESID 90 (V): C 175.623 175.623 174.542 1.081 RESID 90 (V): CA 61.447 61.447 61.020 0.427 RESID 90 (V): CB 34.964 34.964 34.540 0.424 RESID 90 (V): H 8.207 8.207 8.303 -0.096 RESID 91 (I): N 127.324 127.324 125.934 1.390 RESID 91 (I): HA 4.826 4.826 4.813 0.013 RESID 91 (I): C 174.466 174.466 173.682 0.784 RESID 91 (I): CA 59.582 59.582 59.059 0.523 RESID 91 (I): CB 40.923 40.923 42.277 -1.354 RESID 91 (I): H 9.207 9.207 9.133 0.074 RESID 92 (E): N 125.726 125.726 125.509 0.217 RESID 92 (E): HA 4.870 4.870 5.024 -0.154 RESID 92 (E): C 174.828 174.828 174.974 -0.146 RESID 92 (E): CA 55.061 55.061 54.548 0.513 RESID 92 (E): CB 33.312 33.312 33.538 -0.226 RESID 92 (E): H 8.900 8.900 8.758 0.142 RESID 93 (V): N 119.646 119.646 118.119 1.527 RESID 93 (V): HA 4.219 4.219 5.013 -0.794 RESID 93 (V): C 174.525 174.525 174.026 0.499 RESID 93 (V): CA 59.492 59.492 58.941 0.551 RESID 93 (V): CB 33.989 33.989 33.609 0.380 RESID 93 (V): H 7.828 7.828 8.389 -0.561 RESID 94 (Y): N 124.262 124.262 121.003 3.259 RESID 94 (Y): HA 5.188 5.188 4.854 0.334 RESID 94 (Y): C 174.129 174.129 174.064 0.065 RESID 94 (Y): CA 56.020 56.020 56.661 -0.641 RESID 94 (Y): CB 42.456 42.456 42.200 0.257 RESID 94 (Y): H 8.597 8.597 8.946 -0.349 RESID 95 (Q): N 120.886 120.886 120.648 0.238 RESID 95 (Q): HA 4.580 4.580 4.610 -0.030 RESID 95 (Q): C 176.105 176.105 174.925 1.180 RESID 95 (Q): CA 56.020 56.020 54.629 1.391 RESID 95 (Q): CB 29.442 29.442 31.177 -1.735 RESID 95 (Q): H 8.728 8.728 8.526 0.202 RESID 96 (E): N 124.981 124.981 120.783 4.198 RESID 96 (E): HA 4.363 4.363 4.676 -0.313 RESID 96 (E): C 175.936 175.936 177.658 -1.722 RESID 96 (E): CA 56.139 56.139 55.059 1.080 RESID 96 (E): CB 30.438 30.438 31.678 -1.240 RESID 96 (E): H 8.479 8.479 8.784 -0.305 RESID 97 (Q): N 122.487 122.487 121.902 0.585 RESID 97 (Q): HA 4.465 4.465 4.244 0.221 RESID 97 (Q): C 175.792 175.792 176.778 -0.986 RESID 97 (Q): CA 55.806 55.806 58.205 -2.399 RESID 97 (Q): CB 29.422 29.422 28.667 0.755 RESID 97 (Q): H 8.796 8.796 8.841 -0.045 RESID 98 (T): N 115.543 115.543 109.049 6.494 RESID 98 (T): HA 4.363 4.363 4.270 0.093 RESID 98 (T): C 174.852 174.852 175.351 -0.499 RESID 98 (T): CA 62.051 62.051 62.164 -0.113 RESID 98 (T): CB 69.812 69.812 68.995 0.817 RESID 98 (T): H 8.364 8.364 7.766 0.598 RESID 99 (G): N 111.338 111.338 111.437 -0.099 RESID 99 (G): C 174.274 174.274 174.185 0.089 RESID 99 (G): CA 45.486 45.486 44.638 0.848 RESID 99 (G): H 8.562 8.562 7.432 1.130 N HA C CA CB H RESID 6 (D): 0.878 0.031 0.252 0.138 -0.286 0.190 RESID 7 (Q): -0.008 0.111 1.023 -0.679 -0.100 0.592 RESID 8 (E): 1.576 -0.195 0.506 1.026 -0.371 0.048 RESID 9 (A): 1.708 0.007 -0.669 0.179 -0.055 0.133 RESID 10 (K): -2.355 0.305 ----- -1.057 -0.305 -0.090 RESID 11 (P): ----- ----- -0.025 0.607 -0.309 ----- RESID 12 (S): 0.352 0.048 0.133 -1.245 -0.033 0.157 RESID 13 (T): -5.631 -0.064 0.715 0.002 -0.397 -0.504 RESID 14 (E): 0.366 0.271 -0.417 -0.980 1.935 -0.406 RESID 15 (D): 5.212 -0.079 -0.779 -0.112 0.084 0.037 RESID 16 (L): 5.613 -0.043 0.038 -0.161 -0.321 1.074 RESID 17 (G): 1.555 ----- -1.728 -0.337 ----- -0.256 RESID 18 (D): 1.031 0.052 -1.243 -1.078 0.469 -0.433 RESID 19 (K): 0.852 0.207 -1.294 -1.978 0.028 0.046 RESID 20 (K): 2.530 0.112 -1.513 -1.178 -0.282 0.400 RESID 21 (E): 6.653 0.362 1.098 -1.301 0.683 -0.359 RESID 22 (G): 4.936 ----- 1.176 0.621 ----- 0.833 RESID 23 (E): 0.824 -0.342 -0.585 2.032 -1.024 0.083 RESID 24 (Y): -3.364 -0.265 0.203 0.412 -0.922 -0.113 RESID 25 (I): -1.844 0.222 -0.542 -0.539 0.196 -0.045 RESID 26 (K): -0.254 -0.159 0.180 -0.450 -0.866 -0.156 RESID 27 (L): -1.814 ----- 0.753 -1.791 0.270 0.568 RESID 28 (K): -5.057 ----- -1.990 -0.992 1.268 -0.110 RESID 29 (V): -0.258 0.244 0.612 0.251 -1.462 0.018 RESID 30 (I): -0.314 0.456 -0.604 -0.494 1.873 0.351 RESID 31 (G): -0.761 ----- 0.213 -0.064 ----- -0.250 RESID 32 (Q): 4.307 0.180 -0.261 0.113 0.083 0.258 RESID 33 (D): -0.402 -0.102 0.176 0.135 -0.688 0.279 RESID 34 (S): -1.991 -0.026 -0.032 1.588 -0.070 0.272 RESID 35 (S): 0.268 ----- -0.739 -0.328 0.408 0.194 RESID 36 (E): -6.601 0.515 -0.882 -0.541 1.993 -0.200 RESID 37 (I): -4.091 0.051 -0.283 -0.614 1.252 -0.227 RESID 38 (H): -1.613 ----- 0.773 0.228 -0.136 0.308 RESID 39 (F): -4.522 ----- -0.840 0.344 1.640 0.158 RESID 40 (K): -0.030 0.774 ----- -1.313 1.019 0.425 RESID 41 (V): -1.967 0.147 -1.087 -1.054 -0.243 0.078 RESID 42 (K): 1.306 0.479 2.412 -0.244 0.293 0.216 RESID 43 (M): -3.259 -0.202 0.062 1.020 -1.006 0.208 RESID 44 (T): 20.049 -0.098 -0.116 -1.239 -1.100 -0.934 RESID 45 (T): 4.608 -0.145 -0.585 2.394 -0.235 -0.924 RESID 46 (H): 5.380 0.312 2.102 0.536 -0.745 0.386 RESID 47 (L): 0.843 0.247 -1.335 -2.155 -0.431 0.895 RESID 48 (K): 2.713 1.334 -2.432 0.345 1.003 0.368 RESID 49 (K): -4.719 0.116 -0.089 -0.222 -0.390 0.345 RESID 50 (L): -0.621 -0.354 -0.806 0.549 0.648 -1.303 RESID 51 (K): -0.917 0.757 -0.896 -4.333 -1.274 -0.677 RESID 52 (E): -1.922 -0.152 -0.354 0.420 0.387 0.851 RESID 53 (S): -1.242 0.076 0.066 -0.221 0.171 -0.459 RESID 54 (Y): 1.544 0.114 -0.891 1.686 -0.059 0.581 RESID 55 (C): -0.321 -0.370 -0.174 5.127 7.117 0.561 RESID 56 (Q): -2.728 0.096 -0.515 -0.215 -0.477 -0.233 RESID 57 (R): 1.322 -0.053 0.356 0.090 -0.016 0.399 RESID 58 (Q): -2.799 -0.134 -0.239 0.206 1.042 0.274 RESID 59 (G): 0.211 ----- 0.392 0.985 ----- 0.173 RESID 60 (V): -3.101 0.146 ----- -1.057 -0.053 -0.194 RESID 61 (P): ----- ----- 0.355 0.037 -0.520 ----- RESID 62 (M): 7.278 0.452 0.562 -0.257 0.089 0.306 RESID 63 (N): -4.301 -0.351 -1.326 0.906 -1.090 -0.111 RESID 64 (S): -4.808 0.205 -0.578 -1.545 1.113 0.180 RESID 65 (L): 1.481 0.142 0.399 0.274 0.247 -0.047 RESID 66 (R): -0.028 -0.627 -1.153 -0.260 -0.787 0.163 RESID 67 (F): 1.262 -0.630 -1.051 -0.447 -1.416 0.248 RESID 68 (L): 3.976 0.191 0.726 0.144 -0.062 0.573 RESID 69 (F): -1.403 0.193 -0.600 -0.317 -1.093 0.529 RESID 70 (E): 2.729 -0.170 0.054 -0.530 -1.325 0.151 RESID 71 (G): -0.086 ----- -1.065 0.090 ----- 0.107 RESID 72 (Q): 0.944 0.107 -0.851 -0.700 0.214 0.117 RESID 73 (R): 3.703 0.217 0.250 0.083 -0.472 0.308 RESID 74 (I): 9.165 0.399 ----- 2.274 -1.688 0.410 RESID 75 (A): 18.095 ----- 0.027 -0.102 -3.347 3.847 RESID 76 (D): 1.272 ----- -1.370 -0.386 -0.545 0.008 RESID 77 (N): -7.298 -0.377 0.339 -1.003 -1.868 -0.540 RESID 78 (H): -0.010 0.487 0.664 -0.464 2.899 -1.078 RESID 79 (T): -4.791 0.551 ----- -0.207 -0.902 -0.722 RESID 80 (P): ----- ----- -0.122 0.580 0.989 ----- RESID 81 (K): -2.681 -0.105 -0.240 0.069 1.039 -0.306 RESID 82 (E): 1.241 -0.118 0.377 0.302 1.104 0.381 RESID 83 (L): -2.488 -0.198 -0.466 0.190 -0.071 0.113 RESID 84 (G): -0.826 ----- 1.625 1.477 ----- 0.162 RESID 85 (M): -2.445 -0.696 -2.212 3.233 -0.005 -0.602 RESID 86 (E): -0.456 -0.055 -1.750 -0.882 -4.493 0.441 RESID 87 (E): 1.245 -0.140 2.238 1.870 -1.128 -0.205 RESID 88 (E): 1.944 -1.316 -0.130 3.560 -5.782 1.496 RESID 89 (D): 1.858 -0.112 0.012 2.376 -2.902 -0.032 RESID 90 (V): -2.674 0.182 1.081 0.427 0.424 -0.096 RESID 91 (I): 1.390 0.013 0.784 0.523 -1.354 0.074 RESID 92 (E): 0.217 -0.154 -0.146 0.513 -0.226 0.142 RESID 93 (V): 1.527 -0.794 0.499 0.551 0.380 -0.561 RESID 94 (Y): 3.259 0.334 0.065 -0.641 0.257 -0.349 RESID 95 (Q): 0.238 -0.030 1.180 1.391 -1.735 0.202 RESID 96 (E): 4.198 -0.313 -1.722 1.080 -1.240 -0.305 RESID 97 (Q): 0.585 0.221 -0.986 -2.399 0.755 -0.045 RESID 98 (T): 6.494 0.093 -0.499 -0.113 0.817 0.598 RESID 99 (G): -0.099 ----- 0.089 0.848 ----- 1.130 DATA CS_STAT_INFO N RMS: 4.180 ppm Count: 92 Average Difference: -0.556 +/- 4.166 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 92 Average Difference: -0.061 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 0.941 ppm Count: 90 Average Difference: 0.170 +/- 0.931 ppm DATA CS_STAT_INFO CA RMS: 1.276 ppm Count: 95 Average Difference: -0.041 +/- 1.282 ppm DATA CS_STAT_INFO CB RMS: 1.489 ppm Count: 88 Average Difference: 0.141 +/- 1.491 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 92 Average Difference: -0.114 +/- 0.608 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.253 116.253 116.039 0.214 RESID 5 (S): HA 4.435 4.435 4.366 0.069 RESID 5 (S): C 175.527 175.527 174.030 1.497 RESID 5 (S): CA 58.538 58.538 58.945 -0.407 RESID 5 (S): CB 63.767 63.767 63.156 0.611 RESID 5 (S): H 8.339 8.339 8.111 0.228 RESID 6 (D): N 122.167 122.167 121.775 0.392 RESID 6 (D): HA 4.609 4.609 4.583 0.026 RESID 6 (D): C 175.984 175.984 174.943 1.041 RESID 6 (D): CA 54.709 54.709 54.588 0.121 RESID 6 (D): CB 40.938 40.938 40.967 -0.029 RESID 6 (D): H 8.374 8.374 7.934 0.440 RESID 7 (Q): N 119.425 119.425 121.277 -1.852 RESID 7 (Q): HA 4.333 4.333 4.556 -0.223 RESID 7 (Q): C 175.647 175.647 175.192 0.455 RESID 7 (Q): CA 56.030 56.030 54.637 1.393 RESID 7 (Q): CB 29.352 29.352 30.677 -1.325 RESID 7 (Q): H 8.246 8.246 8.159 0.087 RESID 8 (E): N 121.318 121.318 121.597 -0.279 RESID 8 (E): HA 4.260 4.260 4.407 -0.147 RESID 8 (E): C 175.671 175.671 176.891 -1.220 RESID 8 (E): CA 56.413 56.413 56.084 0.329 RESID 8 (E): CB 30.257 30.257 30.317 -0.060 RESID 8 (E): H 8.292 8.292 8.569 -0.277 RESID 9 (A): N 125.112 125.112 126.238 -1.126 RESID 9 (A): HA 4.304 4.304 4.207 0.097 RESID 9 (A): C 176.900 176.900 177.547 -0.647 RESID 9 (A): CA 52.340 52.340 53.250 -0.910 RESID 9 (A): CB 19.157 19.157 19.108 0.049 RESID 9 (A): H 8.256 8.256 8.361 -0.105 RESID 10 (K): N 122.022 122.022 120.628 1.394 RESID 10 (K): HA 4.624 4.624 4.362 0.262 RESID 10 (K): CA 54.024 54.024 54.085 -0.061 RESID 10 (K): CB 32.507 32.507 32.973 -0.466 RESID 10 (K): H 8.304 8.304 8.043 0.262 RESID 11 (P): C 176.611 176.611 177.228 -0.617 RESID 11 (P): CA 62.980 62.980 62.486 0.494 RESID 11 (P): CB 32.158 32.158 32.786 -0.628 RESID 12 (S): N 116.675 116.675 116.047 0.628 RESID 12 (S): HA 4.508 4.508 4.389 0.119 RESID 12 (S): C 174.635 174.635 174.680 -0.045 RESID 12 (S): CA 58.109 58.109 59.591 -1.482 RESID 12 (S): CB 63.719 63.719 63.170 0.549 RESID 12 (S): H 8.597 8.597 8.576 0.021 RESID 13 (T): N 115.633 115.633 111.688 3.945 RESID 13 (T): HA 4.362 4.362 3.993 0.369 RESID 13 (T): C 174.250 174.250 174.269 -0.019 RESID 13 (T): CA 61.927 61.927 64.069 -2.142 RESID 13 (T): CB 69.536 69.536 66.373 3.163 RESID 13 (T): H 8.257 8.257 8.279 -0.022 RESID 14 (E): N 122.868 122.868 119.928 2.940 RESID 14 (E): HA 4.275 4.275 4.275 -0.000 RESID 14 (E): C 175.478 175.478 176.112 -0.634 RESID 14 (E): CA 56.605 56.605 57.413 -0.809 RESID 14 (E): CB 30.353 30.353 30.261 0.092 RESID 14 (E): H 8.390 8.390 7.873 0.517 RESID 15 (D): N 121.875 121.875 117.888 3.987 RESID 15 (D): HA 4.638 4.638 4.891 -0.253 RESID 15 (D): C 175.936 175.936 174.128 1.808 RESID 15 (D): CA 54.153 54.153 53.414 0.739 RESID 15 (D): CB 41.206 41.206 43.357 -2.151 RESID 15 (D): H 8.420 8.420 7.819 0.601 RESID 16 (L): N 123.427 123.427 116.877 6.550 RESID 16 (L): HA 4.348 4.348 4.944 -0.596 RESID 16 (L): C 177.791 177.791 176.845 0.946 RESID 16 (L): CA 55.211 55.211 53.789 1.422 RESID 16 (L): CB 42.115 42.115 44.569 -2.454 RESID 16 (L): H 8.386 8.386 8.194 0.192 RESID 17 (G): N 108.798 108.798 107.228 1.570 RESID 17 (G): C 173.623 173.623 174.466 -0.843 RESID 17 (G): CA 45.514 45.514 45.465 0.049 RESID 17 (G): H 8.478 8.478 8.714 -0.236 RESID 18 (D): N 120.345 120.345 120.311 0.034 RESID 18 (D): HA 4.406 4.406 4.431 -0.025 RESID 18 (D): C 176.057 176.057 176.694 -0.637 RESID 18 (D): CA 54.292 54.292 54.525 -0.233 RESID 18 (D): CB 41.126 41.126 41.145 -0.020 RESID 18 (D): H 8.238 8.238 7.931 0.307 RESID 19 (K): N 121.168 121.168 116.540 4.628 RESID 19 (K): HA 4.347 4.347 3.943 0.404 RESID 19 (K): C 176.370 176.370 175.759 0.611 RESID 19 (K): CA 56.264 56.264 56.966 -0.702 RESID 19 (K): CB 32.487 32.487 30.358 2.129 RESID 19 (K): H 8.310 8.310 8.425 -0.115 RESID 20 (K): N 122.016 122.016 113.915 8.101 RESID 20 (K): HA 4.319 4.319 3.897 0.422 RESID 20 (K): C 176.394 176.394 175.661 0.733 RESID 20 (K): CA 56.418 56.418 57.389 -0.971 RESID 20 (K): CB 32.520 32.520 29.941 2.579 RESID 20 (K): H 8.374 8.374 8.450 -0.076 RESID 21 (E): N 121.742 121.742 113.457 8.285 RESID 21 (E): HA 4.319 4.319 3.931 0.388 RESID 21 (E): C 176.514 176.514 176.207 0.307 RESID 21 (E): CA 56.828 56.828 57.379 -0.551 RESID 21 (E): CB 30.076 30.076 28.444 1.632 RESID 21 (E): H 8.504 8.504 8.316 0.188 RESID 22 (G): N 109.504 109.504 106.727 2.777 RESID 22 (G): C 173.069 173.069 173.135 -0.066 RESID 22 (G): CA 45.249 45.249 44.726 0.523 RESID 22 (G): H 8.457 8.457 7.778 0.679 RESID 23 (E): N 119.664 119.664 121.249 -1.585 RESID 23 (E): HA 4.261 4.261 4.622 -0.361 RESID 23 (E): C 173.912 173.912 176.038 -2.126 RESID 23 (E): CA 56.669 56.669 55.952 0.717 RESID 23 (E): CB 30.833 30.833 30.441 0.392 RESID 23 (E): H 8.262 8.262 8.416 -0.154 RESID 24 (Y): N 119.210 119.210 116.689 2.521 RESID 24 (Y): HA 5.117 5.117 5.315 -0.198 RESID 24 (Y): C 175.310 175.310 173.599 1.711 RESID 24 (Y): CA 57.383 57.383 56.156 1.227 RESID 24 (Y): CB 41.585 41.585 40.642 0.943 RESID 24 (Y): H 8.355 8.355 8.006 0.349 RESID 25 (I): N 116.730 116.730 119.562 -2.832 RESID 25 (I): HA 4.827 4.827 4.539 0.288 RESID 25 (I): C 173.060 173.060 174.072 -1.012 RESID 25 (I): CA 59.604 59.604 59.387 0.217 RESID 25 (I): CB 42.839 42.839 42.056 0.783 RESID 25 (I): H 9.202 9.202 9.033 0.169 RESID 26 (K): N 123.966 123.966 121.780 2.186 RESID 26 (K): HA 4.696 4.696 5.113 -0.417 RESID 26 (K): C 175.118 175.118 174.669 0.449 RESID 26 (K): CA 55.041 55.041 54.616 0.425 RESID 26 (K): CB 33.756 33.756 36.464 -2.708 RESID 26 (K): H 8.622 8.622 8.493 0.129 RESID 27 (L): N 124.075 124.075 121.410 2.665 RESID 27 (L): C 175.478 175.478 175.290 0.188 RESID 27 (L): CA 52.900 52.900 54.053 -1.153 RESID 27 (L): CB 46.626 46.626 45.627 0.999 RESID 27 (L): H 8.987 8.987 8.825 0.162 RESID 28 (K): N 120.606 120.606 127.011 -6.405 RESID 28 (K): C 173.695 173.695 175.674 -1.979 RESID 28 (K): CA 54.972 54.972 56.112 -1.140 RESID 28 (K): CB 34.937 34.937 32.950 1.986 RESID 28 (K): H 8.657 8.657 8.364 0.293 RESID 29 (V): N 123.987 123.987 119.874 4.113 RESID 29 (V): HA 5.088 5.088 5.708 -0.620 RESID 29 (V): C 175.695 175.695 174.422 1.273 RESID 29 (V): CA 61.182 61.182 58.423 2.759 RESID 29 (V): CB 32.339 32.339 36.006 -3.667 RESID 29 (V): H 9.149 9.149 9.132 0.017 RESID 30 (I): N 127.926 127.926 120.106 7.820 RESID 30 (I): HA 5.030 5.030 4.929 0.101 RESID 30 (I): C 175.551 175.551 175.119 0.432 RESID 30 (I): CA 59.870 59.870 60.009 -0.139 RESID 30 (I): CB 39.820 39.820 40.521 -0.701 RESID 30 (I): H 9.090 9.090 8.011 1.079 RESID 31 (G): N 113.156 113.156 111.824 1.332 RESID 31 (G): C 175.093 175.093 173.462 1.631 RESID 31 (G): CA 44.070 44.070 46.121 -2.051 RESID 31 (G): H 8.516 8.516 8.172 0.344 RESID 32 (Q): N 120.338 120.338 118.192 2.146 RESID 32 (Q): HA 4.159 4.159 3.942 0.217 RESID 32 (Q): C 175.647 175.647 174.882 0.765 RESID 32 (Q): CA 57.837 57.837 58.425 -0.588 RESID 32 (Q): CB 28.734 28.734 28.393 0.341 RESID 32 (Q): H 8.768 8.768 8.792 -0.024 RESID 33 (D): N 118.307 118.307 118.813 -0.506 RESID 33 (D): HA 4.580 4.580 4.936 -0.356 RESID 33 (D): C 176.032 176.032 175.512 0.520 RESID 33 (D): CA 53.418 53.418 53.608 -0.190 RESID 33 (D): CB 39.852 39.852 41.603 -1.751 RESID 33 (D): H 8.398 8.398 8.094 0.304 RESID 34 (S): N 111.037 111.037 114.574 -3.537 RESID 34 (S): HA 4.087 4.087 4.096 -0.009 RESID 34 (S): C 173.159 173.159 173.767 -0.608 RESID 34 (S): CA 60.368 60.368 59.621 0.747 RESID 34 (S): CB 62.204 62.204 62.432 -0.228 RESID 34 (S): H 8.040 8.040 8.614 -0.574 RESID 35 (S): N 117.267 117.267 114.050 3.217 RESID 35 (S): C 173.159 173.159 172.946 0.213 RESID 35 (S): CA 58.667 58.667 56.999 1.668 RESID 35 (S): CB 63.898 63.898 65.736 -1.838 RESID 35 (S): H 8.105 8.105 7.554 0.551 RESID 36 (E): N 121.678 121.678 122.436 -0.758 RESID 36 (E): HA 5.146 5.146 4.811 0.335 RESID 36 (E): C 174.881 174.881 175.422 -0.541 RESID 36 (E): CA 55.269 55.269 56.151 -0.882 RESID 36 (E): CB 32.437 32.437 30.155 2.282 RESID 36 (E): H 8.614 8.614 8.401 0.213 RESID 37 (I): N 124.257 124.257 121.954 2.303 RESID 37 (I): HA 4.449 4.449 4.545 -0.096 RESID 37 (I): C 174.129 174.129 174.210 -0.081 RESID 37 (I): CA 60.106 60.106 60.766 -0.660 RESID 37 (I): CB 41.028 41.028 41.784 -0.756 RESID 37 (I): H 8.707 8.707 8.768 -0.061 RESID 38 (H): N 125.315 125.315 127.013 -1.698 RESID 38 (H): C 174.347 174.347 173.776 0.571 RESID 38 (H): CA 54.878 54.878 54.148 0.730 RESID 38 (H): CB 32.199 32.199 30.962 1.237 RESID 38 (H): H 8.688 8.688 8.670 0.018 RESID 39 (F): N 119.811 119.811 122.012 -2.201 RESID 39 (F): C 173.575 173.575 174.326 -0.751 RESID 39 (F): CA 57.129 57.129 56.929 0.200 RESID 39 (F): CB 44.320 44.320 40.291 4.029 RESID 39 (F): H 9.123 9.123 8.192 0.931 RESID 40 (K): N 123.737 123.737 125.982 -2.245 RESID 40 (K): HA 5.320 5.320 4.243 1.077 RESID 40 (K): CA 55.551 55.551 56.126 -0.575 RESID 40 (K): CB 33.675 33.675 31.764 1.911 RESID 40 (K): H 8.787 8.787 7.691 1.096 RESID 41 (V): N 119.542 119.542 119.182 0.360 RESID 41 (V): HA 4.986 4.986 4.757 0.229 RESID 41 (V): C 173.864 173.864 174.624 -0.760 RESID 41 (V): CA 58.689 58.689 59.195 -0.506 RESID 41 (V): CB 35.616 35.616 35.737 -0.121 RESID 41 (V): H 9.154 9.154 8.946 0.208 RESID 42 (K): N 122.112 122.112 120.274 1.838 RESID 42 (K): HA 4.580 4.580 4.390 0.190 RESID 42 (K): C 178.875 178.875 177.777 1.098 RESID 42 (K): CA 56.242 56.242 56.845 -0.603 RESID 42 (K): CB 33.043 33.043 32.902 0.141 RESID 42 (K): H 8.596 8.596 8.549 0.047 RESID 43 (M): N 119.555 119.555 119.345 0.210 RESID 43 (M): HA 4.145 4.145 4.207 -0.062 RESID 43 (M): C 176.131 176.131 176.298 -0.167 RESID 43 (M): CA 57.384 57.384 58.726 -1.342 RESID 43 (M): CB 32.289 32.289 32.568 -0.279 RESID 43 (M): H 8.578 8.578 9.194 -0.616 RESID 44 (T): N 136.035 136.035 105.560 30.475 RESID 44 (T): HA 4.362 4.362 4.333 0.029 RESID 44 (T): C 174.057 174.057 174.847 -0.790 RESID 44 (T): CA 59.896 59.896 61.042 -1.146 RESID 44 (T): CB 68.760 68.760 68.238 0.522 RESID 44 (T): H 7.011 7.011 7.792 -0.781 RESID 45 (T): N 120.731 120.731 120.175 0.556 RESID 45 (T): HA 4.188 4.188 4.308 -0.120 RESID 45 (T): C 173.535 173.535 173.796 -0.261 RESID 45 (T): CA 63.158 63.158 63.885 -0.727 RESID 45 (T): CB 69.690 69.690 69.425 0.265 RESID 45 (T): H 7.266 7.266 7.602 -0.336 RESID 46 (H): N 125.685 125.685 124.403 1.282 RESID 46 (H): HA 4.798 4.798 4.885 -0.087 RESID 46 (H): C 177.888 177.888 176.073 1.815 RESID 46 (H): CA 56.136 56.136 55.207 0.929 RESID 46 (H): CB 29.550 29.550 32.048 -2.498 RESID 46 (H): H 8.797 8.797 8.728 0.069 RESID 47 (L): N 124.554 124.554 123.722 0.832 RESID 47 (L): HA 4.029 4.029 4.066 -0.037 RESID 47 (L): C 176.800 176.800 177.966 -1.166 RESID 47 (L): CA 55.963 55.963 56.728 -0.765 RESID 47 (L): CB 40.936 40.936 41.675 -0.739 RESID 47 (L): H 9.372 9.372 8.690 0.682 RESID 48 (K): N 121.400 121.400 119.075 2.325 RESID 48 (K): HA 5.146 5.146 3.852 1.294 RESID 48 (K): C 176.418 176.418 178.529 -2.111 RESID 48 (K): CA 60.493 60.493 59.698 0.795 RESID 48 (K): CB 33.242 33.242 31.569 1.673 RESID 48 (K): H 8.599 8.599 8.509 0.090 RESID 49 (K): N 114.215 114.215 119.737 -5.522 RESID 49 (K): HA 4.130 4.130 4.101 0.029 RESID 49 (K): C 178.635 178.635 178.753 -0.118 RESID 49 (K): CA 58.454 58.454 58.564 -0.110 RESID 49 (K): CB 31.756 31.756 31.955 -0.199 RESID 49 (K): H 7.627 7.627 7.847 -0.220 RESID 50 (L): N 121.526 121.526 120.354 1.172 RESID 50 (L): HA 3.695 3.695 4.028 -0.333 RESID 50 (L): C 177.117 177.117 178.178 -1.061 RESID 50 (L): CA 58.437 58.437 58.011 0.426 RESID 50 (L): CB 41.829 41.829 41.523 0.306 RESID 50 (L): H 6.790 6.790 7.453 -0.663 RESID 51 (K): N 118.154 118.154 119.080 -0.926 RESID 51 (K): HA 4.463 4.463 3.818 0.645 RESID 51 (K): C 178.273 178.273 178.949 -0.676 RESID 51 (K): CA 55.933 55.933 60.367 -4.434 RESID 51 (K): CB 30.924 30.924 32.307 -1.383 RESID 51 (K): H 7.588 7.588 8.205 -0.617 RESID 52 (E): N 117.546 117.546 118.528 -0.982 RESID 52 (E): HA 3.985 3.985 4.005 -0.020 RESID 52 (E): C 178.996 178.996 178.917 0.079 RESID 52 (E): CA 59.648 59.648 59.456 0.192 RESID 52 (E): CB 29.985 29.985 28.972 1.013 RESID 52 (E): H 8.504 8.504 8.386 0.118 RESID 53 (S): N 115.472 115.472 117.603 -2.131 RESID 53 (S): HA 4.319 4.319 4.260 0.059 RESID 53 (S): C 176.755 176.755 176.843 -0.088 RESID 53 (S): CA 61.886 61.886 62.286 -0.400 RESID 53 (S): CB 63.186 63.186 63.126 0.060 RESID 53 (S): H 7.981 7.981 8.252 -0.271 RESID 54 (Y): N 122.429 122.429 122.062 0.367 RESID 54 (Y): HA 4.478 4.478 4.285 0.193 RESID 54 (Y): C 176.948 176.948 177.870 -0.922 RESID 54 (Y): CA 63.306 63.306 61.871 1.435 RESID 54 (Y): CB 38.584 38.584 38.257 0.327 RESID 54 (Y): H 8.867 8.867 8.189 0.678 RESID 55 (C): N 117.318 117.318 118.346 -1.028 RESID 55 (C): HA 3.971 3.971 4.106 -0.135 RESID 55 (C): C 176.876 176.876 177.264 -0.388 RESID 55 (C): CA 65.025 65.025 62.558 2.467 RESID 55 (C): CB 33.852 33.852 25.555 8.297 RESID 55 (C): H 8.698 8.698 8.513 0.185 RESID 56 (Q): N 119.033 119.033 118.837 0.196 RESID 56 (Q): HA 4.145 4.145 3.954 0.191 RESID 56 (Q): C 178.635 178.635 178.450 0.185 RESID 56 (Q): CA 58.669 58.669 58.631 0.038 RESID 56 (Q): CB 28.183 28.183 28.421 -0.238 RESID 56 (Q): H 8.347 8.347 8.581 -0.234 RESID 57 (R): N 119.910 119.910 119.479 0.431 RESID 57 (R): HA 4.058 4.058 4.057 0.001 RESID 57 (R): C 177.912 177.912 178.489 -0.577 RESID 57 (R): CA 58.569 58.569 58.359 0.210 RESID 57 (R): CB 29.700 29.700 30.224 -0.524 RESID 57 (R): H 8.046 8.046 7.531 0.515 RESID 58 (Q): N 114.130 114.130 116.096 -1.966 RESID 58 (Q): HA 4.304 4.304 4.296 0.008 RESID 58 (Q): C 176.057 176.057 176.587 -0.530 RESID 58 (Q): CA 55.090 55.090 56.257 -1.167 RESID 58 (Q): CB 29.810 29.810 29.583 0.227 RESID 58 (Q): H 7.866 7.866 7.855 0.011 RESID 59 (G): N 109.643 109.643 108.291 1.352 RESID 59 (G): C 174.442 174.442 174.076 0.366 RESID 59 (G): CA 46.626 46.626 45.415 1.211 RESID 59 (G): H 7.976 7.976 7.817 0.159 RESID 60 (V): N 112.094 112.094 116.081 -3.987 RESID 60 (V): HA 4.957 4.957 4.752 0.205 RESID 60 (V): CA 57.494 57.494 58.655 -1.161 RESID 60 (V): CB 32.992 32.992 33.514 -0.522 RESID 60 (V): H 7.670 7.670 7.832 -0.162 RESID 61 (P): C 178.680 178.680 177.984 0.696 RESID 61 (P): CA 62.300 62.300 62.565 -0.265 RESID 61 (P): CB 32.639 32.639 33.004 -0.365 RESID 62 (M): N 124.414 124.414 119.155 5.259 RESID 62 (M): HA 4.797 4.797 4.330 0.467 RESID 62 (M): C 177.068 177.068 177.279 -0.211 RESID 62 (M): CA 58.255 58.255 58.269 -0.014 RESID 62 (M): CB 32.639 32.639 32.273 0.366 RESID 62 (M): H 9.008 9.008 8.623 0.385 RESID 63 (N): N 113.031 113.031 117.796 -4.765 RESID 63 (N): HA 4.696 4.696 4.577 0.119 RESID 63 (N): C 175.286 175.286 176.060 -0.774 RESID 63 (N): CA 53.809 53.809 55.099 -1.290 RESID 63 (N): CB 37.227 37.227 37.506 -0.279 RESID 63 (N): H 8.451 8.451 8.688 -0.237 RESID 64 (S): N 112.995 112.995 114.087 -1.092 RESID 64 (S): HA 4.522 4.522 4.508 0.014 RESID 64 (S): C 172.997 172.997 173.655 -0.658 RESID 64 (S): CA 59.459 59.459 60.030 -0.571 RESID 64 (S): CB 64.834 64.834 64.047 0.787 RESID 64 (S): H 7.970 7.970 7.750 0.220 RESID 65 (L): N 120.891 120.891 121.333 -0.442 RESID 65 (L): HA 5.130 5.130 5.036 0.094 RESID 65 (L): C 175.213 175.213 175.787 -0.574 RESID 65 (L): CA 53.583 53.583 54.015 -0.432 RESID 65 (L): CB 46.172 46.172 45.964 0.208 RESID 65 (L): H 7.341 7.341 7.549 -0.208 RESID 66 (R): N 119.991 119.991 117.041 2.950 RESID 66 (R): HA 4.190 4.190 4.815 -0.625 RESID 66 (R): C 172.587 172.587 173.636 -1.049 RESID 66 (R): CA 54.557 54.557 54.614 -0.057 RESID 66 (R): CB 33.286 33.286 33.698 -0.412 RESID 66 (R): H 8.974 8.974 9.201 -0.227 RESID 67 (F): N 122.487 122.487 123.182 -0.695 RESID 67 (F): HA 4.957 4.957 5.588 -0.631 RESID 67 (F): C 173.744 173.744 173.369 0.375 RESID 67 (F): CA 56.283 56.283 56.635 -0.352 RESID 67 (F): CB 40.709 40.709 41.088 -0.379 RESID 67 (F): H 8.928 8.928 8.850 0.078 RESID 68 (L): N 124.052 124.052 121.937 2.115 RESID 68 (L): HA 5.304 5.304 5.082 0.222 RESID 68 (L): C 175.526 175.526 173.753 1.773 RESID 68 (L): CA 53.728 53.728 53.732 -0.004 RESID 68 (L): CB 46.344 46.344 46.110 0.234 RESID 68 (L): H 9.751 9.751 8.739 1.012 RESID 69 (F): N 119.373 119.373 119.960 -0.587 RESID 69 (F): HA 5.217 5.217 4.917 0.300 RESID 69 (F): C 174.539 174.539 174.876 -0.337 RESID 69 (F): CA 56.728 56.728 57.727 -0.999 RESID 69 (F): CB 41.792 41.792 43.139 -1.347 RESID 69 (F): H 9.031 9.031 8.744 0.287 RESID 70 (E): N 128.939 128.939 127.530 1.409 RESID 70 (E): HA 3.582 3.582 3.698 -0.116 RESID 70 (E): C 176.365 176.365 176.190 0.175 RESID 70 (E): CA 56.675 56.675 57.120 -0.445 RESID 70 (E): CB 26.910 26.910 28.851 -1.941 RESID 70 (E): H 9.409 9.409 9.067 0.342 RESID 71 (G): N 103.224 103.224 104.043 -0.819 RESID 71 (G): C 173.141 173.141 174.384 -1.243 RESID 71 (G): CA 45.367 45.367 45.121 0.246 RESID 71 (G): H 8.854 8.854 8.452 0.402 RESID 72 (Q): N 120.527 120.527 121.716 -1.189 RESID 72 (Q): HA 4.629 4.629 4.606 0.023 RESID 72 (Q): C 174.804 174.804 175.096 -0.292 RESID 72 (Q): CA 53.765 53.765 54.277 -0.512 RESID 72 (Q): CB 30.891 30.891 29.900 0.991 RESID 72 (Q): H 8.017 8.017 7.868 0.149 RESID 73 (R): N 125.113 125.113 123.587 1.526 RESID 73 (R): HA 4.392 4.392 4.984 -0.592 RESID 73 (R): C 176.538 176.538 175.647 0.891 RESID 73 (R): CA 57.174 57.174 55.039 2.135 RESID 73 (R): CB 30.305 30.305 31.985 -1.679 RESID 73 (R): H 8.844 8.844 8.631 0.213 RESID 74 (I): N 126.660 126.660 115.935 10.725 RESID 74 (I): HA 4.537 4.537 4.599 -0.062 RESID 74 (I): CA 61.150 61.150 59.137 2.013 RESID 74 (I): CB 39.121 39.121 41.086 -1.965 RESID 74 (I): H 8.992 8.992 7.757 1.235 RESID 75 (A): N 139.516 139.516 123.098 16.418 RESID 75 (A): C 177.623 177.623 178.732 -1.109 RESID 75 (A): CA 50.743 50.743 51.618 -0.875 RESID 75 (A): CB 18.447 18.447 19.645 -1.198 RESID 75 (A): H 10.936 10.936 8.413 2.523 RESID 76 (D): N 120.389 120.389 119.780 0.609 RESID 76 (D): C 175.743 175.743 177.030 -1.287 RESID 76 (D): CA 57.088 57.088 56.738 0.350 RESID 76 (D): CB 40.148 40.148 40.822 -0.674 RESID 76 (D): H 8.775 8.775 8.831 -0.056 RESID 77 (N): N 109.444 109.444 117.976 -8.532 RESID 77 (N): HA 4.334 4.334 4.661 -0.327 RESID 77 (N): C 175.671 175.671 175.075 0.596 RESID 77 (N): CA 51.974 51.974 53.381 -1.407 RESID 77 (N): CB 37.342 37.342 38.709 -1.367 RESID 77 (N): H 7.784 7.784 8.485 -0.701 RESID 78 (H): N 119.768 119.768 119.422 0.346 RESID 78 (H): HA 4.942 4.942 4.582 0.360 RESID 78 (H): C 175.189 175.189 174.072 1.117 RESID 78 (H): CA 56.682 56.682 57.377 -0.695 RESID 78 (H): CB 33.541 33.541 31.072 2.469 RESID 78 (H): H 7.224 7.224 7.721 -0.497 RESID 79 (T): N 108.230 108.230 115.477 -7.247 RESID 79 (T): HA 5.261 5.261 4.842 0.419 RESID 79 (T): CA 58.745 58.745 58.599 0.146 RESID 79 (T): CB 69.771 69.771 70.598 -0.827 RESID 79 (T): H 7.336 7.336 7.844 -0.508 RESID 80 (P): C 178.056 178.056 178.006 0.050 RESID 80 (P): CA 65.739 65.739 64.667 1.072 RESID 80 (P): CB 32.701 32.701 31.783 0.918 RESID 81 (K): N 115.265 115.265 118.598 -3.333 RESID 81 (K): HA 3.958 3.958 3.961 -0.003 RESID 81 (K): C 178.900 178.900 178.553 0.347 RESID 81 (K): CA 58.810 58.810 59.429 -0.619 RESID 81 (K): CB 32.882 32.882 31.692 1.190 RESID 81 (K): H 8.116 8.116 8.305 -0.189 RESID 82 (E): N 120.751 120.751 117.349 3.402 RESID 82 (E): HA 3.969 3.969 4.040 -0.071 RESID 82 (E): C 178.153 178.153 178.651 -0.498 RESID 82 (E): CA 58.888 58.888 58.351 0.537 RESID 82 (E): CB 30.285 30.285 29.278 1.007 RESID 82 (E): H 8.011 8.011 7.616 0.395 RESID 83 (L): N 114.989 114.989 117.845 -2.856 RESID 83 (L): HA 4.233 4.233 4.259 -0.026 RESID 83 (L): C 176.322 176.322 178.452 -2.130 RESID 83 (L): CA 54.682 54.682 55.480 -0.798 RESID 83 (L): CB 42.442 42.442 42.562 -0.120 RESID 83 (L): H 7.529 7.529 7.597 -0.068 RESID 84 (G): N 107.997 107.997 107.955 0.042 RESID 84 (G): C 174.972 174.972 175.493 -0.521 RESID 84 (G): CA 46.370 46.370 46.995 -0.625 RESID 84 (G): H 7.698 7.698 7.919 -0.221 RESID 85 (M): N 117.521 117.521 120.364 -2.843 RESID 85 (M): HA 4.204 4.204 4.384 -0.180 RESID 85 (M): C 174.089 174.089 177.625 -3.536 RESID 85 (M): CA 56.804 56.804 54.880 1.924 RESID 85 (M): CB 34.800 34.800 32.004 2.796 RESID 85 (M): H 7.670 7.670 7.647 0.023 RESID 86 (E): N 120.820 120.820 114.423 6.397 RESID 86 (E): HA 4.450 4.450 3.904 0.546 RESID 86 (E): C 175.089 175.089 176.176 -1.087 RESID 86 (E): CA 56.478 56.478 59.033 -2.555 RESID 86 (E): CB 26.307 26.307 27.828 -1.521 RESID 86 (E): H 9.353 9.353 9.002 0.351 RESID 87 (E): N 119.175 119.175 116.457 2.718 RESID 87 (E): HA 4.305 4.305 4.708 -0.403 RESID 87 (E): C 177.093 177.093 176.552 0.541 RESID 87 (E): CA 58.608 58.608 56.484 2.124 RESID 87 (E): CB 29.985 29.985 30.820 -0.835 RESID 87 (E): H 8.364 8.364 8.105 0.259 RESID 88 (E): N 118.716 118.716 118.921 -0.205 RESID 88 (E): HA 3.726 3.726 4.377 -0.651 RESID 88 (E): C 174.659 174.659 175.955 -1.296 RESID 88 (E): CA 58.700 58.700 56.799 1.901 RESID 88 (E): CB 26.683 26.683 29.938 -3.255 RESID 88 (E): H 9.388 9.388 8.366 1.022 RESID 89 (D): N 120.183 120.183 119.359 0.824 RESID 89 (D): HA 4.914 4.914 4.579 0.335 RESID 89 (D): C 174.057 174.057 174.481 -0.424 RESID 89 (D): CA 55.486 55.486 54.142 1.344 RESID 89 (D): CB 42.106 42.106 41.958 0.148 RESID 89 (D): H 8.194 8.194 7.994 0.200 RESID 90 (V): N 116.478 116.478 119.108 -2.630 RESID 90 (V): HA 4.957 4.957 4.933 0.024 RESID 90 (V): C 175.623 175.623 174.906 0.717 RESID 90 (V): CA 61.447 61.447 60.480 0.967 RESID 90 (V): CB 34.964 34.964 34.542 0.422 RESID 90 (V): H 8.207 8.207 7.887 0.320 RESID 91 (I): N 127.324 127.324 126.425 0.899 RESID 91 (I): HA 4.826 4.826 4.493 0.333 RESID 91 (I): C 174.466 174.466 173.647 0.819 RESID 91 (I): CA 59.582 59.582 60.025 -0.443 RESID 91 (I): CB 40.923 40.923 41.551 -0.628 RESID 91 (I): H 9.207 9.207 8.377 0.830 RESID 92 (E): N 125.726 125.726 122.824 2.902 RESID 92 (E): HA 4.870 4.870 4.979 -0.109 RESID 92 (E): C 174.828 174.828 175.372 -0.544 RESID 92 (E): CA 55.061 55.061 54.685 0.376 RESID 92 (E): CB 33.312 33.312 33.566 -0.254 RESID 92 (E): H 8.900 8.900 8.528 0.372 RESID 93 (V): N 119.646 119.646 121.838 -2.192 RESID 93 (V): HA 4.219 4.219 4.581 -0.362 RESID 93 (V): C 174.525 174.525 174.924 -0.399 RESID 93 (V): CA 59.492 59.492 62.489 -2.997 RESID 93 (V): CB 33.989 33.989 32.017 1.972 RESID 93 (V): H 7.828 7.828 8.555 -0.727 RESID 94 (Y): N 124.262 124.262 125.596 -1.334 RESID 94 (Y): HA 5.188 5.188 4.777 0.411 RESID 94 (Y): C 174.129 174.129 174.072 0.057 RESID 94 (Y): CA 56.020 56.020 56.538 -0.518 RESID 94 (Y): CB 42.456 42.456 43.172 -0.716 RESID 94 (Y): H 8.597 8.597 8.975 -0.378 RESID 95 (Q): N 120.886 120.886 119.614 1.272 RESID 95 (Q): HA 4.580 4.580 4.531 0.049 RESID 95 (Q): C 176.105 176.105 176.279 -0.174 RESID 95 (Q): CA 56.020 56.020 55.606 0.414 RESID 95 (Q): CB 29.442 29.442 29.756 -0.314 RESID 95 (Q): H 8.728 8.728 8.760 -0.032 RESID 96 (E): N 124.981 124.981 120.997 3.984 RESID 96 (E): HA 4.363 4.363 4.123 0.240 RESID 96 (E): C 175.936 175.936 177.997 -2.061 RESID 96 (E): CA 56.139 56.139 56.470 -0.331 RESID 96 (E): CB 30.438 30.438 29.968 0.470 RESID 96 (E): H 8.479 8.479 8.645 -0.166 RESID 97 (Q): N 122.487 122.487 123.164 -0.677 RESID 97 (Q): HA 4.465 4.465 4.066 0.399 RESID 97 (Q): C 175.792 175.792 176.632 -0.840 RESID 97 (Q): CA 55.806 55.806 58.902 -3.096 RESID 97 (Q): CB 29.422 29.422 28.603 0.819 RESID 97 (Q): H 8.796 8.796 8.824 -0.028 RESID 98 (T): N 115.543 115.543 108.494 7.049 RESID 98 (T): HA 4.363 4.363 4.307 0.056 RESID 98 (T): C 174.852 174.852 175.431 -0.579 RESID 98 (T): CA 62.051 62.051 62.072 -0.021 RESID 98 (T): CB 69.812 69.812 69.016 0.796 RESID 98 (T): H 8.364 8.364 7.703 0.661 RESID 99 (G): N 111.338 111.338 110.668 0.670 RESID 99 (G): C 174.274 174.274 174.564 -0.290 RESID 99 (G): CA 45.486 45.486 44.811 0.675 RESID 99 (G): H 8.562 8.562 7.956 0.606 N HA C CA CB H RESID 6 (D): 0.392 0.026 1.041 0.121 -0.029 0.440 RESID 7 (Q): -1.852 -0.223 0.455 1.393 -1.325 0.087 RESID 8 (E): -0.279 -0.147 -1.220 0.329 -0.060 -0.277 RESID 9 (A): -1.126 0.097 -0.647 -0.910 0.049 -0.105 RESID 10 (K): 1.394 0.262 ----- -0.061 -0.466 0.262 RESID 11 (P): ----- ----- -0.617 0.494 -0.628 ----- RESID 12 (S): 0.628 0.119 -0.045 -1.482 0.549 0.021 RESID 13 (T): 3.945 0.369 -0.019 -2.142 3.163 -0.022 RESID 14 (E): 2.940 -0.000 -0.634 -0.809 0.092 0.517 RESID 15 (D): 3.987 -0.253 1.808 0.739 -2.151 0.601 RESID 16 (L): 6.550 -0.596 0.946 1.422 -2.454 0.192 RESID 17 (G): 1.570 ----- -0.843 0.049 ----- -0.236 RESID 18 (D): 0.034 -0.025 -0.637 -0.233 -0.020 0.307 RESID 19 (K): 4.628 0.404 0.611 -0.702 2.129 -0.115 RESID 20 (K): 8.101 0.422 0.733 -0.971 2.579 -0.076 RESID 21 (E): 8.285 0.388 0.307 -0.551 1.632 0.188 RESID 22 (G): 2.777 ----- -0.066 0.523 ----- 0.679 RESID 23 (E): -1.585 -0.361 -2.126 0.717 0.392 -0.154 RESID 24 (Y): 2.521 -0.198 1.711 1.227 0.943 0.349 RESID 25 (I): -2.832 0.288 -1.012 0.217 0.783 0.169 RESID 26 (K): 2.186 -0.417 0.449 0.425 -2.708 0.129 RESID 27 (L): 2.665 ----- 0.188 -1.153 0.999 0.162 RESID 28 (K): -6.405 ----- -1.979 -1.140 1.986 0.293 RESID 29 (V): 4.113 -0.620 1.273 2.759 -3.667 0.017 RESID 30 (I): 7.820 0.101 0.432 -0.139 -0.701 1.079 RESID 31 (G): 1.332 ----- 1.631 -2.051 ----- 0.344 RESID 32 (Q): 2.146 0.217 0.765 -0.588 0.341 -0.024 RESID 33 (D): -0.506 -0.356 0.520 -0.190 -1.751 0.304 RESID 34 (S): -3.537 -0.009 -0.608 0.747 -0.228 -0.574 RESID 35 (S): 3.217 ----- 0.213 1.668 -1.838 0.551 RESID 36 (E): -0.758 0.335 -0.541 -0.882 2.282 0.213 RESID 37 (I): 2.303 -0.096 -0.081 -0.660 -0.756 -0.061 RESID 38 (H): -1.698 ----- 0.571 0.730 1.237 0.018 RESID 39 (F): -2.201 ----- -0.751 0.200 4.029 0.931 RESID 40 (K): -2.245 1.077 ----- -0.575 1.911 1.096 RESID 41 (V): 0.360 0.229 -0.760 -0.506 -0.121 0.208 RESID 42 (K): 1.838 0.190 1.098 -0.603 0.141 0.047 RESID 43 (M): 0.210 -0.062 -0.167 -1.342 -0.279 -0.616 RESID 44 (T): 30.475 0.029 -0.790 -1.146 0.522 -0.781 RESID 45 (T): 0.556 -0.120 -0.261 -0.727 0.265 -0.336 RESID 46 (H): 1.282 -0.087 1.815 0.929 -2.498 0.069 RESID 47 (L): 0.832 -0.037 -1.166 -0.765 -0.739 0.682 RESID 48 (K): 2.325 1.294 -2.111 0.795 1.673 0.090 RESID 49 (K): -5.522 0.029 -0.118 -0.110 -0.199 -0.220 RESID 50 (L): 1.172 -0.333 -1.061 0.426 0.306 -0.663 RESID 51 (K): -0.926 0.645 -0.676 -4.434 -1.383 -0.617 RESID 52 (E): -0.982 -0.020 0.079 0.192 1.013 0.118 RESID 53 (S): -2.131 0.059 -0.088 -0.400 0.060 -0.271 RESID 54 (Y): 0.367 0.193 -0.922 1.435 0.327 0.678 RESID 55 (C): -1.028 -0.135 -0.388 2.467 8.297 0.185 RESID 56 (Q): 0.196 0.191 0.185 0.038 -0.238 -0.234 RESID 57 (R): 0.431 0.001 -0.577 0.210 -0.524 0.515 RESID 58 (Q): -1.966 0.008 -0.530 -1.167 0.227 0.011 RESID 59 (G): 1.352 ----- 0.366 1.211 ----- 0.159 RESID 60 (V): -3.987 0.205 ----- -1.161 -0.522 -0.162 RESID 61 (P): ----- ----- 0.696 -0.265 -0.365 ----- RESID 62 (M): 5.259 0.467 -0.211 -0.014 0.366 0.385 RESID 63 (N): -4.765 0.119 -0.774 -1.290 -0.279 -0.237 RESID 64 (S): -1.092 0.014 -0.658 -0.571 0.787 0.220 RESID 65 (L): -0.442 0.094 -0.574 -0.432 0.208 -0.208 RESID 66 (R): 2.950 -0.625 -1.049 -0.057 -0.412 -0.227 RESID 67 (F): -0.695 -0.631 0.375 -0.352 -0.379 0.078 RESID 68 (L): 2.115 0.222 1.773 -0.004 0.234 1.012 RESID 69 (F): -0.587 0.300 -0.337 -0.999 -1.347 0.287 RESID 70 (E): 1.409 -0.116 0.175 -0.445 -1.941 0.342 RESID 71 (G): -0.819 ----- -1.243 0.246 ----- 0.402 RESID 72 (Q): -1.189 0.023 -0.292 -0.512 0.991 0.149 RESID 73 (R): 1.526 -0.592 0.891 2.135 -1.679 0.213 RESID 74 (I): 10.725 -0.062 ----- 2.013 -1.965 1.235 RESID 75 (A): 16.418 ----- -1.109 -0.875 -1.198 2.523 RESID 76 (D): 0.609 ----- -1.287 0.350 -0.674 -0.056 RESID 77 (N): -8.532 -0.327 0.596 -1.407 -1.367 -0.701 RESID 78 (H): 0.346 0.360 1.117 -0.695 2.469 -0.497 RESID 79 (T): -7.247 0.419 ----- 0.146 -0.827 -0.508 RESID 80 (P): ----- ----- 0.050 1.072 0.918 ----- RESID 81 (K): -3.333 -0.003 0.347 -0.619 1.190 -0.189 RESID 82 (E): 3.402 -0.071 -0.498 0.537 1.007 0.395 RESID 83 (L): -2.856 -0.026 -2.130 -0.798 -0.120 -0.068 RESID 84 (G): 0.042 ----- -0.521 -0.625 ----- -0.221 RESID 85 (M): -2.843 -0.180 -3.536 1.924 2.796 0.023 RESID 86 (E): 6.397 0.546 -1.087 -2.555 -1.521 0.351 RESID 87 (E): 2.718 -0.403 0.541 2.124 -0.835 0.259 RESID 88 (E): -0.205 -0.651 -1.296 1.901 -3.255 1.022 RESID 89 (D): 0.824 0.335 -0.424 1.344 0.148 0.200 RESID 90 (V): -2.630 0.024 0.717 0.967 0.422 0.320 RESID 91 (I): 0.899 0.333 0.819 -0.443 -0.628 0.830 RESID 92 (E): 2.902 -0.109 -0.544 0.376 -0.254 0.372 RESID 93 (V): -2.192 -0.362 -0.399 -2.997 1.972 -0.727 RESID 94 (Y): -1.334 0.411 0.057 -0.518 -0.716 -0.378 RESID 95 (Q): 1.272 0.049 -0.174 0.414 -0.314 -0.032 RESID 96 (E): 3.984 0.240 -2.061 -0.331 0.470 -0.166 RESID 97 (Q): -0.677 0.399 -0.840 -3.096 0.819 -0.028 RESID 98 (T): 7.049 0.056 -0.579 -0.021 0.796 0.661 RESID 99 (G): 0.670 ----- -0.290 0.675 ----- 0.606 DATA CS_STAT_INFO N RMS: 4.907 ppm Count: 92 Average Difference: -1.127 +/- 4.802 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 92 Average Difference: -0.071 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.991 ppm Count: 90 Average Difference: 0.183 +/- 0.980 ppm DATA CS_STAT_INFO CA RMS: 1.198 ppm Count: 95 Average Difference: 0.108 +/- 1.200 ppm DATA CS_STAT_INFO CB RMS: 1.646 ppm Count: 88 Average Difference: -0.100 +/- 1.653 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 92 Average Difference: -0.153 +/- 0.493 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.253 116.253 116.123 0.130 RESID 5 (S): HA 4.435 4.435 4.263 0.172 RESID 5 (S): C 175.527 175.527 175.046 0.481 RESID 5 (S): CA 58.538 58.538 60.706 -2.168 RESID 5 (S): CB 63.767 63.767 63.141 0.626 RESID 5 (S): H 8.339 8.339 8.789 -0.450 RESID 6 (D): N 122.167 122.167 119.887 2.280 RESID 6 (D): HA 4.609 4.609 4.565 0.044 RESID 6 (D): C 175.984 175.984 176.250 -0.266 RESID 6 (D): CA 54.709 54.709 55.157 -0.448 RESID 6 (D): CB 40.938 40.938 41.126 -0.188 RESID 6 (D): H 8.374 8.374 8.108 0.266 RESID 7 (Q): N 119.425 119.425 119.715 -0.290 RESID 7 (Q): HA 4.333 4.333 4.200 0.133 RESID 7 (Q): C 175.647 175.647 176.148 -0.501 RESID 7 (Q): CA 56.030 56.030 56.048 -0.018 RESID 7 (Q): CB 29.352 29.352 29.415 -0.063 RESID 7 (Q): H 8.246 8.246 7.738 0.508 RESID 8 (E): N 121.318 121.318 121.280 0.038 RESID 8 (E): HA 4.260 4.260 4.122 0.138 RESID 8 (E): C 175.671 175.671 176.497 -0.826 RESID 8 (E): CA 56.413 56.413 57.113 -0.700 RESID 8 (E): CB 30.257 30.257 28.970 1.287 RESID 8 (E): H 8.292 8.292 8.523 -0.231 RESID 9 (A): N 125.112 125.112 120.466 4.646 RESID 9 (A): HA 4.304 4.304 4.016 0.288 RESID 9 (A): C 176.900 176.900 176.473 0.427 RESID 9 (A): CA 52.340 52.340 52.644 -0.304 RESID 9 (A): CB 19.157 19.157 17.551 1.606 RESID 9 (A): H 8.256 8.256 8.114 0.142 RESID 10 (K): N 122.022 122.022 119.580 2.442 RESID 10 (K): HA 4.624 4.624 4.396 0.228 RESID 10 (K): CA 54.024 54.024 54.495 -0.471 RESID 10 (K): CB 32.507 32.507 32.903 -0.396 RESID 10 (K): H 8.304 8.304 8.055 0.249 RESID 11 (P): C 176.611 176.611 176.502 0.109 RESID 11 (P): CA 62.980 62.980 62.822 0.158 RESID 11 (P): CB 32.158 32.158 32.284 -0.126 RESID 12 (S): N 116.675 116.675 112.073 4.602 RESID 12 (S): HA 4.508 4.508 4.220 0.288 RESID 12 (S): C 174.635 174.635 176.185 -1.550 RESID 12 (S): CA 58.109 58.109 59.883 -1.774 RESID 12 (S): CB 63.719 63.719 62.450 1.269 RESID 12 (S): H 8.597 8.597 8.810 -0.213 RESID 13 (T): N 115.633 115.633 114.239 1.394 RESID 13 (T): HA 4.362 4.362 4.148 0.214 RESID 13 (T): C 174.250 174.250 175.362 -1.112 RESID 13 (T): CA 61.927 61.927 64.808 -2.881 RESID 13 (T): CB 69.536 69.536 68.888 0.648 RESID 13 (T): H 8.257 8.257 8.467 -0.210 RESID 14 (E): N 122.868 122.868 118.420 4.448 RESID 14 (E): HA 4.275 4.275 4.365 -0.090 RESID 14 (E): C 175.478 175.478 176.123 -0.645 RESID 14 (E): CA 56.605 56.605 56.187 0.418 RESID 14 (E): CB 30.353 30.353 29.963 0.390 RESID 14 (E): H 8.390 8.390 8.055 0.335 RESID 15 (D): N 121.875 121.875 119.091 2.784 RESID 15 (D): HA 4.638 4.638 4.706 -0.068 RESID 15 (D): C 175.936 175.936 175.435 0.501 RESID 15 (D): CA 54.153 54.153 53.960 0.193 RESID 15 (D): CB 41.206 41.206 41.332 -0.126 RESID 15 (D): H 8.420 8.420 7.908 0.512 RESID 16 (L): N 123.427 123.427 114.708 8.719 RESID 16 (L): HA 4.348 4.348 4.752 -0.404 RESID 16 (L): C 177.791 177.791 175.415 2.376 RESID 16 (L): CA 55.211 55.211 53.658 1.553 RESID 16 (L): CB 42.115 42.115 45.006 -2.891 RESID 16 (L): H 8.386 8.386 7.057 1.329 RESID 17 (G): N 108.798 108.798 105.701 3.097 RESID 17 (G): C 173.623 173.623 174.158 -0.535 RESID 17 (G): CA 45.514 45.514 44.767 0.746 RESID 17 (G): H 8.478 8.478 8.495 -0.017 RESID 18 (D): N 120.345 120.345 120.527 -0.182 RESID 18 (D): HA 4.406 4.406 4.520 -0.114 RESID 18 (D): C 176.057 176.057 177.455 -1.398 RESID 18 (D): CA 54.292 54.292 55.051 -0.759 RESID 18 (D): CB 41.126 41.126 40.865 0.261 RESID 18 (D): H 8.238 8.238 8.525 -0.287 RESID 19 (K): N 121.168 121.168 117.561 3.607 RESID 19 (K): HA 4.347 4.347 3.964 0.383 RESID 19 (K): C 176.370 176.370 175.217 1.153 RESID 19 (K): CA 56.264 56.264 57.003 -0.739 RESID 19 (K): CB 32.487 32.487 30.805 1.682 RESID 19 (K): H 8.310 8.310 8.171 0.139 RESID 20 (K): N 122.016 122.016 113.998 8.018 RESID 20 (K): HA 4.319 4.319 3.941 0.378 RESID 20 (K): C 176.394 176.394 175.855 0.539 RESID 20 (K): CA 56.418 56.418 56.953 -0.535 RESID 20 (K): CB 32.520 32.520 30.743 1.777 RESID 20 (K): H 8.374 8.374 8.345 0.029 RESID 21 (E): N 121.742 121.742 116.415 5.327 RESID 21 (E): HA 4.319 4.319 3.901 0.418 RESID 21 (E): C 176.514 176.514 176.643 -0.129 RESID 21 (E): CA 56.828 56.828 57.467 -0.639 RESID 21 (E): CB 30.076 30.076 29.085 0.991 RESID 21 (E): H 8.504 8.504 7.854 0.650 RESID 22 (G): N 109.504 109.504 105.519 3.985 RESID 22 (G): C 173.069 173.069 172.969 0.100 RESID 22 (G): CA 45.249 45.249 44.597 0.652 RESID 22 (G): H 8.457 8.457 7.715 0.742 RESID 23 (E): N 119.664 119.664 120.308 -0.644 RESID 23 (E): HA 4.261 4.261 4.640 -0.379 RESID 23 (E): C 173.912 173.912 174.157 -0.245 RESID 23 (E): CA 56.669 56.669 54.512 2.157 RESID 23 (E): CB 30.833 30.833 32.144 -1.311 RESID 23 (E): H 8.262 8.262 7.719 0.543 RESID 24 (Y): N 119.210 119.210 122.041 -2.831 RESID 24 (Y): HA 5.117 5.117 5.430 -0.313 RESID 24 (Y): C 175.310 175.310 174.893 0.417 RESID 24 (Y): CA 57.383 57.383 56.742 0.641 RESID 24 (Y): CB 41.585 41.585 42.231 -0.646 RESID 24 (Y): H 8.355 8.355 8.489 -0.134 RESID 25 (I): N 116.730 116.730 120.836 -4.106 RESID 25 (I): HA 4.827 4.827 4.620 0.207 RESID 25 (I): C 173.060 173.060 174.080 -1.020 RESID 25 (I): CA 59.604 59.604 59.313 0.291 RESID 25 (I): CB 42.839 42.839 42.316 0.523 RESID 25 (I): H 9.202 9.202 9.298 -0.096 RESID 26 (K): N 123.966 123.966 128.614 -4.648 RESID 26 (K): HA 4.696 4.696 4.517 0.179 RESID 26 (K): C 175.118 175.118 174.919 0.199 RESID 26 (K): CA 55.041 55.041 56.898 -1.857 RESID 26 (K): CB 33.756 33.756 32.930 0.826 RESID 26 (K): H 8.622 8.622 8.807 -0.185 RESID 27 (L): N 124.075 124.075 125.746 -1.671 RESID 27 (L): C 175.478 175.478 174.777 0.701 RESID 27 (L): CA 52.900 52.900 53.511 -0.611 RESID 27 (L): CB 46.626 46.626 46.151 0.475 RESID 27 (L): H 8.987 8.987 8.946 0.041 RESID 28 (K): N 120.606 120.606 123.810 -3.204 RESID 28 (K): C 173.695 173.695 175.638 -1.943 RESID 28 (K): CA 54.972 54.972 54.887 0.085 RESID 28 (K): CB 34.937 34.937 35.240 -0.303 RESID 28 (K): H 8.657 8.657 8.390 0.267 RESID 29 (V): N 123.987 123.987 120.849 3.138 RESID 29 (V): HA 5.088 5.088 4.369 0.719 RESID 29 (V): C 175.695 175.695 174.466 1.229 RESID 29 (V): CA 61.182 61.182 60.883 0.299 RESID 29 (V): CB 32.339 32.339 35.980 -3.641 RESID 29 (V): H 9.149 9.149 8.778 0.371 RESID 30 (I): N 127.926 127.926 126.788 1.138 RESID 30 (I): HA 5.030 5.030 4.436 0.594 RESID 30 (I): C 175.551 175.551 175.956 -0.405 RESID 30 (I): CA 59.870 59.870 60.778 -0.908 RESID 30 (I): CB 39.820 39.820 38.147 1.673 RESID 30 (I): H 9.090 9.090 8.582 0.508 RESID 31 (G): N 113.156 113.156 112.709 0.447 RESID 31 (G): C 175.093 175.093 175.023 0.070 RESID 31 (G): CA 44.070 44.070 44.264 -0.195 RESID 31 (G): H 8.516 8.516 8.668 -0.152 RESID 32 (Q): N 120.338 120.338 119.495 0.843 RESID 32 (Q): HA 4.159 4.159 4.093 0.066 RESID 32 (Q): C 175.647 175.647 176.297 -0.650 RESID 32 (Q): CA 57.837 57.837 57.938 -0.101 RESID 32 (Q): CB 28.734 28.734 28.780 -0.046 RESID 32 (Q): H 8.768 8.768 8.882 -0.114 RESID 33 (D): N 118.307 118.307 116.086 2.221 RESID 33 (D): HA 4.580 4.580 4.549 0.031 RESID 33 (D): C 176.032 176.032 175.986 0.046 RESID 33 (D): CA 53.418 53.418 53.687 -0.269 RESID 33 (D): CB 39.852 39.852 39.996 -0.144 RESID 33 (D): H 8.398 8.398 8.035 0.363 RESID 34 (S): N 111.037 111.037 112.674 -1.637 RESID 34 (S): HA 4.087 4.087 3.909 0.178 RESID 34 (S): C 173.159 173.159 173.003 0.156 RESID 34 (S): CA 60.368 60.368 60.036 0.332 RESID 34 (S): CB 62.204 62.204 61.581 0.623 RESID 34 (S): H 8.040 8.040 7.928 0.112 RESID 35 (S): N 117.267 117.267 116.367 0.900 RESID 35 (S): C 173.159 173.159 173.415 -0.256 RESID 35 (S): CA 58.667 58.667 57.083 1.584 RESID 35 (S): CB 63.898 63.898 64.544 -0.646 RESID 35 (S): H 8.105 8.105 8.265 -0.160 RESID 36 (E): N 121.678 121.678 127.799 -6.121 RESID 36 (E): HA 5.146 5.146 4.428 0.718 RESID 36 (E): C 174.881 174.881 175.694 -0.813 RESID 36 (E): CA 55.269 55.269 56.246 -0.977 RESID 36 (E): CB 32.437 32.437 30.364 2.073 RESID 36 (E): H 8.614 8.614 8.685 -0.071 RESID 37 (I): N 124.257 124.257 126.943 -2.686 RESID 37 (I): HA 4.449 4.449 4.066 0.383 RESID 37 (I): C 174.129 174.129 174.174 -0.045 RESID 37 (I): CA 60.106 60.106 60.733 -0.627 RESID 37 (I): CB 41.028 41.028 39.239 1.788 RESID 37 (I): H 8.707 8.707 8.832 -0.125 RESID 38 (H): N 125.315 125.315 123.661 1.654 RESID 38 (H): C 174.347 174.347 173.313 1.034 RESID 38 (H): CA 54.878 54.878 53.455 1.423 RESID 38 (H): CB 32.199 32.199 31.036 1.163 RESID 38 (H): H 8.688 8.688 7.934 0.754 RESID 39 (F): N 119.811 119.811 122.434 -2.623 RESID 39 (F): C 173.575 173.575 174.670 -1.095 RESID 39 (F): CA 57.129 57.129 57.146 -0.017 RESID 39 (F): CB 44.320 44.320 43.758 0.562 RESID 39 (F): H 9.123 9.123 8.795 0.328 RESID 40 (K): N 123.737 123.737 124.790 -1.053 RESID 40 (K): HA 5.320 5.320 4.499 0.821 RESID 40 (K): CA 55.551 55.551 57.073 -1.522 RESID 40 (K): CB 33.675 33.675 32.530 1.145 RESID 40 (K): H 8.787 8.787 8.705 0.082 RESID 41 (V): N 119.542 119.542 120.771 -1.229 RESID 41 (V): HA 4.986 4.986 5.160 -0.174 RESID 41 (V): C 173.864 173.864 175.319 -1.455 RESID 41 (V): CA 58.689 58.689 59.004 -0.315 RESID 41 (V): CB 35.616 35.616 36.586 -0.970 RESID 41 (V): H 9.154 9.154 9.089 0.065 RESID 42 (K): N 122.112 122.112 120.366 1.746 RESID 42 (K): HA 4.580 4.580 4.514 0.066 RESID 42 (K): C 178.875 178.875 176.698 2.177 RESID 42 (K): CA 56.242 56.242 55.549 0.693 RESID 42 (K): CB 33.043 33.043 32.571 0.472 RESID 42 (K): H 8.596 8.596 8.074 0.522 RESID 43 (M): N 119.555 119.555 120.927 -1.372 RESID 43 (M): HA 4.145 4.145 4.326 -0.181 RESID 43 (M): C 176.131 176.131 176.754 -0.623 RESID 43 (M): CA 57.384 57.384 55.968 1.416 RESID 43 (M): CB 32.289 32.289 32.185 0.104 RESID 43 (M): H 8.578 8.578 8.033 0.545 RESID 44 (T): N 136.035 136.035 113.365 22.670 RESID 44 (T): HA 4.362 4.362 4.459 -0.097 RESID 44 (T): C 174.057 174.057 174.642 -0.585 RESID 44 (T): CA 59.896 59.896 61.344 -1.448 RESID 44 (T): CB 68.760 68.760 70.035 -1.275 RESID 44 (T): H 7.011 7.011 8.128 -1.117 RESID 45 (T): N 120.731 120.731 115.607 5.124 RESID 45 (T): HA 4.188 4.188 4.558 -0.370 RESID 45 (T): C 173.535 173.535 174.476 -0.941 RESID 45 (T): CA 63.158 63.158 61.135 2.023 RESID 45 (T): CB 69.690 69.690 70.671 -0.981 RESID 45 (T): H 7.266 7.266 8.145 -0.879 RESID 46 (H): N 125.685 125.685 119.946 5.739 RESID 46 (H): HA 4.798 4.798 4.504 0.294 RESID 46 (H): C 177.888 177.888 176.330 1.558 RESID 46 (H): CA 56.136 56.136 55.639 0.497 RESID 46 (H): CB 29.550 29.550 30.441 -0.891 RESID 46 (H): H 8.797 8.797 8.532 0.265 RESID 47 (L): N 124.554 124.554 122.554 2.000 RESID 47 (L): HA 4.029 4.029 3.729 0.300 RESID 47 (L): C 176.800 176.800 178.025 -1.225 RESID 47 (L): CA 55.963 55.963 57.954 -1.991 RESID 47 (L): CB 40.936 40.936 41.226 -0.290 RESID 47 (L): H 9.372 9.372 8.812 0.560 RESID 48 (K): N 121.400 121.400 118.358 3.042 RESID 48 (K): HA 5.146 5.146 3.769 1.377 RESID 48 (K): C 176.418 176.418 178.636 -2.218 RESID 48 (K): CA 60.493 60.493 59.913 0.580 RESID 48 (K): CB 33.242 33.242 32.012 1.230 RESID 48 (K): H 8.599 8.599 7.976 0.623 RESID 49 (K): N 114.215 114.215 119.289 -5.074 RESID 49 (K): HA 4.130 4.130 4.070 0.060 RESID 49 (K): C 178.635 178.635 178.687 -0.052 RESID 49 (K): CA 58.454 58.454 58.732 -0.278 RESID 49 (K): CB 31.756 31.756 32.273 -0.517 RESID 49 (K): H 7.627 7.627 7.022 0.605 RESID 50 (L): N 121.526 121.526 121.766 -0.240 RESID 50 (L): HA 3.695 3.695 3.896 -0.201 RESID 50 (L): C 177.117 177.117 177.993 -0.876 RESID 50 (L): CA 58.437 58.437 58.369 0.068 RESID 50 (L): CB 41.829 41.829 41.852 -0.023 RESID 50 (L): H 6.790 6.790 8.141 -1.351 RESID 51 (K): N 118.154 118.154 119.395 -1.241 RESID 51 (K): HA 4.463 4.463 4.077 0.386 RESID 51 (K): C 178.273 178.273 178.440 -0.167 RESID 51 (K): CA 55.933 55.933 59.977 -4.044 RESID 51 (K): CB 30.924 30.924 32.204 -1.280 RESID 51 (K): H 7.588 7.588 8.338 -0.750 RESID 52 (E): N 117.546 117.546 119.046 -1.500 RESID 52 (E): HA 3.985 3.985 4.125 -0.140 RESID 52 (E): C 178.996 178.996 178.750 0.246 RESID 52 (E): CA 59.648 59.648 59.141 0.507 RESID 52 (E): CB 29.985 29.985 29.552 0.433 RESID 52 (E): H 8.504 8.504 7.873 0.631 RESID 53 (S): N 115.472 115.472 115.195 0.277 RESID 53 (S): HA 4.319 4.319 4.314 0.005 RESID 53 (S): C 176.755 176.755 176.580 0.175 RESID 53 (S): CA 61.886 61.886 61.717 0.169 RESID 53 (S): CB 63.186 63.186 63.465 -0.279 RESID 53 (S): H 7.981 7.981 7.850 0.131 RESID 54 (Y): N 122.429 122.429 124.308 -1.879 RESID 54 (Y): HA 4.478 4.478 4.257 0.221 RESID 54 (Y): C 176.948 176.948 177.517 -0.569 RESID 54 (Y): CA 63.306 63.306 61.772 1.534 RESID 54 (Y): CB 38.584 38.584 39.016 -0.432 RESID 54 (Y): H 8.867 8.867 8.258 0.609 RESID 55 (C): N 117.318 117.318 116.145 1.173 RESID 55 (C): HA 3.971 3.971 4.325 -0.354 RESID 55 (C): C 176.876 176.876 176.652 0.224 RESID 55 (C): CA 65.025 65.025 59.050 5.975 RESID 55 (C): CB 33.852 33.852 25.917 7.935 RESID 55 (C): H 8.698 8.698 8.661 0.037 RESID 56 (Q): N 119.033 119.033 120.424 -1.391 RESID 56 (Q): HA 4.145 4.145 4.079 0.066 RESID 56 (Q): C 178.635 178.635 177.816 0.819 RESID 56 (Q): CA 58.669 58.669 57.872 0.797 RESID 56 (Q): CB 28.183 28.183 28.042 0.141 RESID 56 (Q): H 8.347 8.347 7.749 0.598 RESID 57 (R): N 119.910 119.910 116.662 3.248 RESID 57 (R): HA 4.058 4.058 4.130 -0.072 RESID 57 (R): C 177.912 177.912 177.533 0.379 RESID 57 (R): CA 58.569 58.569 57.659 0.910 RESID 57 (R): CB 29.700 29.700 29.818 -0.118 RESID 57 (R): H 8.046 8.046 7.628 0.418 RESID 58 (Q): N 114.130 114.130 116.964 -2.834 RESID 58 (Q): HA 4.304 4.304 4.375 -0.071 RESID 58 (Q): C 176.057 176.057 176.481 -0.424 RESID 58 (Q): CA 55.090 55.090 55.458 -0.368 RESID 58 (Q): CB 29.810 29.810 30.139 -0.329 RESID 58 (Q): H 7.866 7.866 7.565 0.301 RESID 59 (G): N 109.643 109.643 108.846 0.797 RESID 59 (G): C 174.442 174.442 174.153 0.289 RESID 59 (G): CA 46.626 46.626 45.569 1.056 RESID 59 (G): H 7.976 7.976 7.921 0.055 RESID 60 (V): N 112.094 112.094 117.171 -5.077 RESID 60 (V): HA 4.957 4.957 4.678 0.279 RESID 60 (V): CA 57.494 57.494 58.383 -0.888 RESID 60 (V): CB 32.992 32.992 32.835 0.157 RESID 60 (V): H 7.670 7.670 7.529 0.141 RESID 61 (P): C 178.680 178.680 178.043 0.637 RESID 61 (P): CA 62.300 62.300 63.004 -0.704 RESID 61 (P): CB 32.639 32.639 32.577 0.062 RESID 62 (M): N 124.414 124.414 119.370 5.044 RESID 62 (M): HA 4.797 4.797 4.257 0.540 RESID 62 (M): C 177.068 177.068 176.359 0.709 RESID 62 (M): CA 58.255 58.255 58.944 -0.689 RESID 62 (M): CB 32.639 32.639 32.299 0.340 RESID 62 (M): H 9.008 9.008 8.693 0.315 RESID 63 (N): N 113.031 113.031 117.273 -4.242 RESID 63 (N): HA 4.696 4.696 4.938 -0.242 RESID 63 (N): C 175.286 175.286 175.416 -0.130 RESID 63 (N): CA 53.809 53.809 53.272 0.537 RESID 63 (N): CB 37.227 37.227 38.003 -0.776 RESID 63 (N): H 8.451 8.451 8.522 -0.071 RESID 64 (S): N 112.995 112.995 115.970 -2.975 RESID 64 (S): HA 4.522 4.522 4.799 -0.277 RESID 64 (S): C 172.997 172.997 173.323 -0.326 RESID 64 (S): CA 59.459 59.459 58.973 0.486 RESID 64 (S): CB 64.834 64.834 64.335 0.499 RESID 64 (S): H 7.970 7.970 7.932 0.038 RESID 65 (L): N 120.891 120.891 122.036 -1.145 RESID 65 (L): HA 5.130 5.130 4.972 0.158 RESID 65 (L): C 175.213 175.213 174.543 0.670 RESID 65 (L): CA 53.583 53.583 53.829 -0.246 RESID 65 (L): CB 46.172 46.172 46.447 -0.275 RESID 65 (L): H 7.341 7.341 7.402 -0.061 RESID 66 (R): N 119.991 119.991 121.137 -1.146 RESID 66 (R): HA 4.190 4.190 4.834 -0.644 RESID 66 (R): C 172.587 172.587 174.775 -2.188 RESID 66 (R): CA 54.557 54.557 54.556 0.001 RESID 66 (R): CB 33.286 33.286 33.099 0.187 RESID 66 (R): H 8.974 8.974 8.916 0.058 RESID 67 (F): N 122.487 122.487 124.880 -2.393 RESID 67 (F): HA 4.957 4.957 5.113 -0.156 RESID 67 (F): C 173.744 173.744 175.300 -1.556 RESID 67 (F): CA 56.283 56.283 58.986 -2.703 RESID 67 (F): CB 40.709 40.709 39.904 0.805 RESID 67 (F): H 8.928 8.928 9.019 -0.091 RESID 68 (L): N 124.052 124.052 120.987 3.065 RESID 68 (L): HA 5.304 5.304 4.975 0.329 RESID 68 (L): C 175.526 175.526 174.845 0.681 RESID 68 (L): CA 53.728 53.728 53.325 0.403 RESID 68 (L): CB 46.344 46.344 46.481 -0.137 RESID 68 (L): H 9.751 9.751 9.151 0.600 RESID 69 (F): N 119.373 119.373 120.232 -0.859 RESID 69 (F): HA 5.217 5.217 5.279 -0.062 RESID 69 (F): C 174.539 174.539 175.407 -0.868 RESID 69 (F): CA 56.728 56.728 56.118 0.610 RESID 69 (F): CB 41.792 41.792 42.752 -0.960 RESID 69 (F): H 9.031 9.031 9.032 -0.001 RESID 70 (E): N 128.939 128.939 128.669 0.270 RESID 70 (E): HA 3.582 3.582 3.745 -0.163 RESID 70 (E): C 176.365 176.365 176.415 -0.050 RESID 70 (E): CA 56.675 56.675 57.454 -0.779 RESID 70 (E): CB 26.910 26.910 28.857 -1.947 RESID 70 (E): H 9.409 9.409 8.909 0.500 RESID 71 (G): N 103.224 103.224 104.225 -1.001 RESID 71 (G): C 173.141 173.141 173.704 -0.563 RESID 71 (G): CA 45.367 45.367 45.216 0.151 RESID 71 (G): H 8.854 8.854 8.325 0.529 RESID 72 (Q): N 120.527 120.527 118.988 1.539 RESID 72 (Q): HA 4.629 4.629 4.639 -0.010 RESID 72 (Q): C 174.804 174.804 174.895 -0.091 RESID 72 (Q): CA 53.765 53.765 54.001 -0.236 RESID 72 (Q): CB 30.891 30.891 32.448 -1.557 RESID 72 (Q): H 8.017 8.017 8.003 0.014 RESID 73 (R): N 125.113 125.113 121.294 3.819 RESID 73 (R): HA 4.392 4.392 4.234 0.158 RESID 73 (R): C 176.538 176.538 175.777 0.761 RESID 73 (R): CA 57.174 57.174 56.836 0.338 RESID 73 (R): CB 30.305 30.305 30.697 -0.392 RESID 73 (R): H 8.844 8.844 8.522 0.322 RESID 74 (I): N 126.660 126.660 117.124 9.536 RESID 74 (I): HA 4.537 4.537 4.431 0.106 RESID 74 (I): CA 61.150 61.150 59.378 1.772 RESID 74 (I): CB 39.121 39.121 40.561 -1.440 RESID 74 (I): H 8.992 8.992 8.457 0.535 RESID 75 (A): N 139.516 139.516 124.661 14.855 RESID 75 (A): C 177.623 177.623 178.583 -0.960 RESID 75 (A): CA 50.743 50.743 52.111 -1.368 RESID 75 (A): CB 18.447 18.447 19.512 -1.065 RESID 75 (A): H 10.936 10.936 8.240 2.696 RESID 76 (D): N 120.389 120.389 121.355 -0.966 RESID 76 (D): C 175.743 175.743 177.115 -1.372 RESID 76 (D): CA 57.088 57.088 56.487 0.601 RESID 76 (D): CB 40.148 40.148 41.075 -0.928 RESID 76 (D): H 8.775 8.775 8.854 -0.079 RESID 77 (N): N 109.444 109.444 116.329 -6.885 RESID 77 (N): HA 4.334 4.334 4.860 -0.526 RESID 77 (N): C 175.671 175.671 174.446 1.225 RESID 77 (N): CA 51.974 51.974 52.009 -0.035 RESID 77 (N): CB 37.342 37.342 38.468 -1.125 RESID 77 (N): H 7.784 7.784 8.239 -0.455 RESID 78 (H): N 119.768 119.768 120.871 -1.103 RESID 78 (H): HA 4.942 4.942 4.408 0.534 RESID 78 (H): C 175.189 175.189 174.030 1.159 RESID 78 (H): CA 56.682 56.682 57.500 -0.818 RESID 78 (H): CB 33.541 33.541 30.831 2.710 RESID 78 (H): H 7.224 7.224 7.621 -0.397 RESID 79 (T): N 108.230 108.230 115.767 -7.537 RESID 79 (T): HA 5.261 5.261 4.660 0.601 RESID 79 (T): CA 58.745 58.745 58.446 0.299 RESID 79 (T): CB 69.771 69.771 70.388 -0.617 RESID 79 (T): H 7.336 7.336 7.615 -0.279 RESID 80 (P): C 178.056 178.056 177.941 0.115 RESID 80 (P): CA 65.739 65.739 64.830 0.909 RESID 80 (P): CB 32.701 32.701 31.887 0.814 RESID 81 (K): N 115.265 115.265 115.510 -0.245 RESID 81 (K): HA 3.958 3.958 4.097 -0.139 RESID 81 (K): C 178.900 178.900 179.096 -0.196 RESID 81 (K): CA 58.810 58.810 58.791 0.019 RESID 81 (K): CB 32.882 32.882 31.517 1.365 RESID 81 (K): H 8.116 8.116 8.269 -0.153 RESID 82 (E): N 120.751 120.751 120.254 0.497 RESID 82 (E): HA 3.969 3.969 4.058 -0.089 RESID 82 (E): C 178.153 178.153 177.428 0.725 RESID 82 (E): CA 58.888 58.888 58.651 0.237 RESID 82 (E): CB 30.285 30.285 29.212 1.073 RESID 82 (E): H 8.011 8.011 7.761 0.250 RESID 83 (L): N 114.989 114.989 116.298 -1.309 RESID 83 (L): HA 4.233 4.233 4.444 -0.211 RESID 83 (L): C 176.322 176.322 177.327 -1.005 RESID 83 (L): CA 54.682 54.682 54.159 0.523 RESID 83 (L): CB 42.442 42.442 42.033 0.409 RESID 83 (L): H 7.529 7.529 7.420 0.109 RESID 84 (G): N 107.997 107.997 107.222 0.775 RESID 84 (G): C 174.972 174.972 175.057 -0.085 RESID 84 (G): CA 46.370 46.370 45.628 0.742 RESID 84 (G): H 7.698 7.698 7.800 -0.102 RESID 85 (M): N 117.521 117.521 120.514 -2.993 RESID 85 (M): HA 4.204 4.204 4.638 -0.434 RESID 85 (M): C 174.089 174.089 176.654 -2.565 RESID 85 (M): CA 56.804 56.804 52.626 4.178 RESID 85 (M): CB 34.800 34.800 29.724 5.076 RESID 85 (M): H 7.670 7.670 7.666 0.004 RESID 86 (E): N 120.820 120.820 123.350 -2.530 RESID 86 (E): HA 4.450 4.450 4.086 0.364 RESID 86 (E): C 175.089 175.089 176.034 -0.945 RESID 86 (E): CA 56.478 56.478 59.123 -2.645 RESID 86 (E): CB 26.307 26.307 29.585 -3.278 RESID 86 (E): H 9.353 9.353 8.389 0.964 RESID 87 (E): N 119.175 119.175 115.076 4.099 RESID 87 (E): HA 4.305 4.305 4.648 -0.343 RESID 87 (E): C 177.093 177.093 175.633 1.460 RESID 87 (E): CA 58.608 58.608 54.155 4.453 RESID 87 (E): CB 29.985 29.985 29.150 0.835 RESID 87 (E): H 8.364 8.364 8.011 0.353 RESID 88 (E): N 118.716 118.716 118.860 -0.144 RESID 88 (E): HA 3.726 3.726 4.048 -0.322 RESID 88 (E): C 174.659 174.659 174.703 -0.044 RESID 88 (E): CA 58.700 58.700 57.891 0.809 RESID 88 (E): CB 26.683 26.683 29.982 -3.299 RESID 88 (E): H 9.388 9.388 7.561 1.827 RESID 89 (D): N 120.183 120.183 121.608 -1.425 RESID 89 (D): HA 4.914 4.914 4.793 0.121 RESID 89 (D): C 174.057 174.057 175.479 -1.422 RESID 89 (D): CA 55.486 55.486 55.367 0.119 RESID 89 (D): CB 42.106 42.106 42.014 0.092 RESID 89 (D): H 8.194 8.194 8.797 -0.603 RESID 90 (V): N 116.478 116.478 120.171 -3.693 RESID 90 (V): HA 4.957 4.957 4.181 0.776 RESID 90 (V): C 175.623 175.623 173.402 2.221 RESID 90 (V): CA 61.447 61.447 60.492 0.955 RESID 90 (V): CB 34.964 34.964 32.464 2.500 RESID 90 (V): H 8.207 8.207 8.007 0.200 RESID 91 (I): N 127.324 127.324 123.938 3.386 RESID 91 (I): HA 4.826 4.826 4.658 0.168 RESID 91 (I): C 174.466 174.466 174.409 0.057 RESID 91 (I): CA 59.582 59.582 61.066 -1.484 RESID 91 (I): CB 40.923 40.923 39.541 1.382 RESID 91 (I): H 9.207 9.207 8.115 1.092 RESID 92 (E): N 125.726 125.726 126.961 -1.235 RESID 92 (E): HA 4.870 4.870 5.178 -0.308 RESID 92 (E): C 174.828 174.828 175.123 -0.295 RESID 92 (E): CA 55.061 55.061 54.269 0.792 RESID 92 (E): CB 33.312 33.312 34.558 -1.246 RESID 92 (E): H 8.900 8.900 9.125 -0.225 RESID 93 (V): N 119.646 119.646 114.907 4.739 RESID 93 (V): HA 4.219 4.219 4.976 -0.757 RESID 93 (V): C 174.525 174.525 174.367 0.158 RESID 93 (V): CA 59.492 59.492 59.202 0.290 RESID 93 (V): CB 33.989 33.989 33.755 0.234 RESID 93 (V): H 7.828 7.828 8.122 -0.294 RESID 94 (Y): N 124.262 124.262 122.206 2.056 RESID 94 (Y): HA 5.188 5.188 4.792 0.396 RESID 94 (Y): C 174.129 174.129 174.566 -0.437 RESID 94 (Y): CA 56.020 56.020 56.918 -0.898 RESID 94 (Y): CB 42.456 42.456 42.259 0.197 RESID 94 (Y): H 8.597 8.597 8.605 -0.008 RESID 95 (Q): N 120.886 120.886 118.408 2.478 RESID 95 (Q): HA 4.580 4.580 4.611 -0.031 RESID 95 (Q): C 176.105 176.105 175.488 0.617 RESID 95 (Q): CA 56.020 56.020 55.827 0.193 RESID 95 (Q): CB 29.442 29.442 29.891 -0.449 RESID 95 (Q): H 8.728 8.728 8.510 0.218 RESID 96 (E): N 124.981 124.981 119.646 5.335 RESID 96 (E): HA 4.363 4.363 4.574 -0.211 RESID 96 (E): C 175.936 175.936 175.860 0.076 RESID 96 (E): CA 56.139 56.139 55.192 0.947 RESID 96 (E): CB 30.438 30.438 32.524 -2.086 RESID 96 (E): H 8.479 8.479 8.442 0.037 RESID 97 (Q): N 122.487 122.487 121.072 1.415 RESID 97 (Q): HA 4.465 4.465 4.561 -0.096 RESID 97 (Q): C 175.792 175.792 176.681 -0.889 RESID 97 (Q): CA 55.806 55.806 55.835 -0.029 RESID 97 (Q): CB 29.422 29.422 29.287 0.135 RESID 97 (Q): H 8.796 8.796 8.987 -0.191 RESID 98 (T): N 115.543 115.543 115.536 0.007 RESID 98 (T): HA 4.363 4.363 4.135 0.228 RESID 98 (T): C 174.852 174.852 175.521 -0.669 RESID 98 (T): CA 62.051 62.051 64.372 -2.321 RESID 98 (T): CB 69.812 69.812 69.318 0.494 RESID 98 (T): H 8.364 8.364 7.764 0.600 RESID 99 (G): N 111.338 111.338 110.576 0.762 RESID 99 (G): C 174.274 174.274 173.937 0.337 RESID 99 (G): CA 45.486 45.486 44.862 0.624 RESID 99 (G): H 8.562 8.562 7.572 0.990 N HA C CA CB H RESID 6 (D): 2.280 0.044 -0.266 -0.448 -0.188 0.266 RESID 7 (Q): -0.290 0.133 -0.501 -0.018 -0.063 0.508 RESID 8 (E): 0.038 0.138 -0.826 -0.700 1.287 -0.231 RESID 9 (A): 4.646 0.288 0.427 -0.304 1.606 0.142 RESID 10 (K): 2.442 0.228 ----- -0.471 -0.396 0.249 RESID 11 (P): ----- ----- 0.109 0.158 -0.126 ----- RESID 12 (S): 4.602 0.288 -1.550 -1.774 1.269 -0.213 RESID 13 (T): 1.394 0.214 -1.112 -2.881 0.648 -0.210 RESID 14 (E): 4.448 -0.090 -0.645 0.418 0.390 0.335 RESID 15 (D): 2.784 -0.068 0.501 0.193 -0.126 0.512 RESID 16 (L): 8.719 -0.404 2.376 1.553 -2.891 1.329 RESID 17 (G): 3.097 ----- -0.535 0.746 ----- -0.017 RESID 18 (D): -0.182 -0.114 -1.398 -0.759 0.261 -0.287 RESID 19 (K): 3.607 0.383 1.153 -0.739 1.682 0.139 RESID 20 (K): 8.018 0.378 0.539 -0.535 1.777 0.029 RESID 21 (E): 5.327 0.418 -0.129 -0.639 0.991 0.650 RESID 22 (G): 3.985 ----- 0.100 0.652 ----- 0.742 RESID 23 (E): -0.644 -0.379 -0.245 2.157 -1.311 0.543 RESID 24 (Y): -2.831 -0.313 0.417 0.641 -0.646 -0.134 RESID 25 (I): -4.106 0.207 -1.020 0.291 0.523 -0.096 RESID 26 (K): -4.648 0.179 0.199 -1.857 0.826 -0.185 RESID 27 (L): -1.671 ----- 0.701 -0.611 0.475 0.041 RESID 28 (K): -3.204 ----- -1.943 0.085 -0.303 0.267 RESID 29 (V): 3.138 0.719 1.229 0.299 -3.641 0.371 RESID 30 (I): 1.138 0.594 -0.405 -0.908 1.673 0.508 RESID 31 (G): 0.447 ----- 0.070 -0.195 ----- -0.152 RESID 32 (Q): 0.843 0.066 -0.650 -0.101 -0.046 -0.114 RESID 33 (D): 2.221 0.031 0.046 -0.269 -0.144 0.363 RESID 34 (S): -1.637 0.178 0.156 0.332 0.623 0.112 RESID 35 (S): 0.900 ----- -0.256 1.584 -0.646 -0.160 RESID 36 (E): -6.121 0.718 -0.813 -0.977 2.073 -0.071 RESID 37 (I): -2.686 0.383 -0.045 -0.627 1.788 -0.125 RESID 38 (H): 1.654 ----- 1.034 1.423 1.163 0.754 RESID 39 (F): -2.623 ----- -1.095 -0.017 0.562 0.328 RESID 40 (K): -1.053 0.821 ----- -1.522 1.145 0.082 RESID 41 (V): -1.229 -0.174 -1.455 -0.315 -0.970 0.065 RESID 42 (K): 1.746 0.066 2.177 0.693 0.472 0.522 RESID 43 (M): -1.372 -0.181 -0.623 1.416 0.104 0.545 RESID 44 (T): 22.670 -0.097 -0.585 -1.448 -1.275 -1.117 RESID 45 (T): 5.124 -0.370 -0.941 2.023 -0.981 -0.879 RESID 46 (H): 5.739 0.294 1.558 0.497 -0.891 0.265 RESID 47 (L): 2.000 0.300 -1.225 -1.991 -0.290 0.560 RESID 48 (K): 3.042 1.377 -2.218 0.580 1.230 0.623 RESID 49 (K): -5.074 0.060 -0.052 -0.278 -0.517 0.605 RESID 50 (L): -0.240 -0.201 -0.876 0.068 -0.023 -1.351 RESID 51 (K): -1.241 0.386 -0.167 -4.044 -1.280 -0.750 RESID 52 (E): -1.500 -0.140 0.246 0.507 0.433 0.631 RESID 53 (S): 0.277 0.005 0.175 0.169 -0.279 0.131 RESID 54 (Y): -1.879 0.221 -0.569 1.534 -0.432 0.609 RESID 55 (C): 1.173 -0.354 0.224 5.975 7.935 0.037 RESID 56 (Q): -1.391 0.066 0.819 0.797 0.141 0.598 RESID 57 (R): 3.248 -0.072 0.379 0.910 -0.118 0.418 RESID 58 (Q): -2.834 -0.071 -0.424 -0.368 -0.329 0.301 RESID 59 (G): 0.797 ----- 0.289 1.056 ----- 0.055 RESID 60 (V): -5.077 0.279 ----- -0.888 0.157 0.141 RESID 61 (P): ----- ----- 0.637 -0.704 0.062 ----- RESID 62 (M): 5.044 0.540 0.709 -0.689 0.340 0.315 RESID 63 (N): -4.242 -0.242 -0.130 0.537 -0.776 -0.071 RESID 64 (S): -2.975 -0.277 -0.326 0.486 0.499 0.038 RESID 65 (L): -1.145 0.158 0.670 -0.246 -0.275 -0.061 RESID 66 (R): -1.146 -0.644 -2.188 0.001 0.187 0.058 RESID 67 (F): -2.393 -0.156 -1.556 -2.703 0.805 -0.091 RESID 68 (L): 3.065 0.329 0.681 0.403 -0.137 0.600 RESID 69 (F): -0.859 -0.062 -0.868 0.610 -0.960 -0.001 RESID 70 (E): 0.270 -0.163 -0.050 -0.779 -1.947 0.500 RESID 71 (G): -1.001 ----- -0.563 0.151 ----- 0.529 RESID 72 (Q): 1.539 -0.010 -0.091 -0.236 -1.557 0.014 RESID 73 (R): 3.819 0.158 0.761 0.338 -0.392 0.322 RESID 74 (I): 9.536 0.106 ----- 1.772 -1.440 0.535 RESID 75 (A): 14.855 ----- -0.960 -1.368 -1.065 2.696 RESID 76 (D): -0.966 ----- -1.372 0.601 -0.928 -0.079 RESID 77 (N): -6.885 -0.526 1.225 -0.035 -1.125 -0.455 RESID 78 (H): -1.103 0.534 1.159 -0.818 2.710 -0.397 RESID 79 (T): -7.537 0.601 ----- 0.299 -0.617 -0.279 RESID 80 (P): ----- ----- 0.115 0.909 0.814 ----- RESID 81 (K): -0.245 -0.139 -0.196 0.019 1.365 -0.153 RESID 82 (E): 0.497 -0.089 0.725 0.237 1.073 0.250 RESID 83 (L): -1.309 -0.211 -1.005 0.523 0.409 0.109 RESID 84 (G): 0.775 ----- -0.085 0.742 ----- -0.102 RESID 85 (M): -2.993 -0.434 -2.565 4.178 5.076 0.004 RESID 86 (E): -2.530 0.364 -0.945 -2.645 -3.278 0.964 RESID 87 (E): 4.099 -0.343 1.460 4.453 0.835 0.353 RESID 88 (E): -0.144 -0.322 -0.044 0.809 -3.299 1.827 RESID 89 (D): -1.425 0.121 -1.422 0.119 0.092 -0.603 RESID 90 (V): -3.693 0.776 2.221 0.955 2.500 0.200 RESID 91 (I): 3.386 0.168 0.057 -1.484 1.382 1.092 RESID 92 (E): -1.235 -0.308 -0.295 0.792 -1.246 -0.225 RESID 93 (V): 4.739 -0.757 0.158 0.290 0.234 -0.294 RESID 94 (Y): 2.056 0.396 -0.437 -0.898 0.197 -0.008 RESID 95 (Q): 2.478 -0.031 0.617 0.193 -0.449 0.218 RESID 96 (E): 5.335 -0.211 0.076 0.947 -2.086 0.037 RESID 97 (Q): 1.415 -0.096 -0.889 -0.029 0.135 -0.191 RESID 98 (T): 0.007 0.228 -0.669 -2.321 0.494 0.600 RESID 99 (G): 0.762 ----- 0.337 0.624 ----- 0.990 DATA CS_STAT_INFO N RMS: 4.343 ppm Count: 92 Average Difference: -0.848 +/- 4.282 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 92 Average Difference: -0.098 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.956 ppm Count: 90 Average Difference: 0.136 +/- 0.952 ppm DATA CS_STAT_INFO CA RMS: 1.402 ppm Count: 95 Average Difference: -0.052 +/- 1.409 ppm DATA CS_STAT_INFO CB RMS: 1.558 ppm Count: 88 Average Difference: -0.132 +/- 1.561 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 92 Average Difference: -0.186 +/- 0.543 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.253 116.253 115.493 0.760 RESID 5 (S): HA 4.435 4.435 4.203 0.232 RESID 5 (S): C 175.527 175.527 173.195 2.332 RESID 5 (S): CA 58.538 58.538 58.330 0.208 RESID 5 (S): CB 63.767 63.767 62.815 0.952 RESID 5 (S): H 8.339 8.339 8.516 -0.177 RESID 6 (D): N 122.167 122.167 120.593 1.574 RESID 6 (D): HA 4.609 4.609 4.623 -0.014 RESID 6 (D): C 175.984 175.984 175.975 0.009 RESID 6 (D): CA 54.709 54.709 54.769 -0.060 RESID 6 (D): CB 40.938 40.938 41.460 -0.522 RESID 6 (D): H 8.374 8.374 8.020 0.354 RESID 7 (Q): N 119.425 119.425 122.551 -3.126 RESID 7 (Q): HA 4.333 4.333 4.569 -0.236 RESID 7 (Q): C 175.647 175.647 174.825 0.822 RESID 7 (Q): CA 56.030 56.030 54.998 1.032 RESID 7 (Q): CB 29.352 29.352 30.787 -1.435 RESID 7 (Q): H 8.246 8.246 8.188 0.058 RESID 8 (E): N 121.318 121.318 119.828 1.490 RESID 8 (E): HA 4.260 4.260 4.370 -0.110 RESID 8 (E): C 175.671 175.671 176.704 -1.033 RESID 8 (E): CA 56.413 56.413 56.230 0.183 RESID 8 (E): CB 30.257 30.257 29.885 0.372 RESID 8 (E): H 8.292 8.292 8.714 -0.422 RESID 9 (A): N 125.112 125.112 123.922 1.190 RESID 9 (A): HA 4.304 4.304 4.233 0.071 RESID 9 (A): C 176.900 176.900 177.288 -0.388 RESID 9 (A): CA 52.340 52.340 52.240 0.100 RESID 9 (A): CB 19.157 19.157 19.486 -0.329 RESID 9 (A): H 8.256 8.256 7.762 0.494 RESID 10 (K): N 122.022 122.022 123.467 -1.445 RESID 10 (K): HA 4.624 4.624 4.381 0.243 RESID 10 (K): CA 54.024 54.024 54.797 -0.773 RESID 10 (K): CB 32.507 32.507 32.350 0.157 RESID 10 (K): H 8.304 8.304 8.297 0.007 RESID 11 (P): C 176.611 176.611 177.362 -0.751 RESID 11 (P): CA 62.980 62.980 64.940 -1.960 RESID 11 (P): CB 32.158 32.158 31.826 0.332 RESID 12 (S): N 116.675 116.675 113.818 2.857 RESID 12 (S): HA 4.508 4.508 4.324 0.184 RESID 12 (S): C 174.635 174.635 174.687 -0.052 RESID 12 (S): CA 58.109 58.109 59.778 -1.669 RESID 12 (S): CB 63.719 63.719 62.749 0.970 RESID 12 (S): H 8.597 8.597 8.171 0.426 RESID 13 (T): N 115.633 115.633 113.614 2.019 RESID 13 (T): HA 4.362 4.362 4.247 0.115 RESID 13 (T): C 174.250 174.250 175.878 -1.628 RESID 13 (T): CA 61.927 61.927 62.702 -0.775 RESID 13 (T): CB 69.536 69.536 69.746 -0.210 RESID 13 (T): H 8.257 8.257 7.586 0.671 RESID 14 (E): N 122.868 122.868 122.430 0.438 RESID 14 (E): HA 4.275 4.275 3.921 0.354 RESID 14 (E): C 175.478 175.478 175.843 -0.365 RESID 14 (E): CA 56.605 56.605 59.356 -2.751 RESID 14 (E): CB 30.353 30.353 28.968 1.385 RESID 14 (E): H 8.390 8.390 9.026 -0.636 RESID 15 (D): N 121.875 121.875 119.003 2.872 RESID 15 (D): HA 4.638 4.638 4.580 0.058 RESID 15 (D): C 175.936 175.936 177.253 -1.317 RESID 15 (D): CA 54.153 54.153 55.740 -1.587 RESID 15 (D): CB 41.206 41.206 41.772 -0.566 RESID 15 (D): H 8.420 8.420 8.044 0.376 RESID 16 (L): N 123.427 123.427 120.531 2.896 RESID 16 (L): HA 4.348 4.348 4.442 -0.094 RESID 16 (L): C 177.791 177.791 177.192 0.599 RESID 16 (L): CA 55.211 55.211 55.062 0.149 RESID 16 (L): CB 42.115 42.115 42.675 -0.560 RESID 16 (L): H 8.386 8.386 7.673 0.713 RESID 17 (G): N 108.798 108.798 108.253 0.545 RESID 17 (G): C 173.623 173.623 173.426 0.197 RESID 17 (G): CA 45.514 45.514 44.223 1.291 RESID 17 (G): H 8.478 8.478 8.142 0.336 RESID 18 (D): N 120.345 120.345 121.536 -1.191 RESID 18 (D): HA 4.406 4.406 4.680 -0.274 RESID 18 (D): C 176.057 176.057 177.575 -1.518 RESID 18 (D): CA 54.292 54.292 53.901 0.391 RESID 18 (D): CB 41.126 41.126 41.727 -0.601 RESID 18 (D): H 8.238 8.238 8.546 -0.308 RESID 19 (K): N 121.168 121.168 121.456 -0.288 RESID 19 (K): HA 4.347 4.347 4.152 0.195 RESID 19 (K): C 176.370 176.370 177.651 -1.281 RESID 19 (K): CA 56.264 56.264 58.355 -2.091 RESID 19 (K): CB 32.487 32.487 32.495 -0.008 RESID 19 (K): H 8.310 8.310 8.656 -0.346 RESID 20 (K): N 122.016 122.016 117.993 4.023 RESID 20 (K): HA 4.319 4.319 4.346 -0.027 RESID 20 (K): C 176.394 176.394 175.678 0.716 RESID 20 (K): CA 56.418 56.418 56.517 -0.099 RESID 20 (K): CB 32.520 32.520 32.152 0.368 RESID 20 (K): H 8.374 8.374 8.068 0.306 RESID 21 (E): N 121.742 121.742 115.666 6.076 RESID 21 (E): HA 4.319 4.319 4.099 0.220 RESID 21 (E): C 176.514 176.514 175.536 0.978 RESID 21 (E): CA 56.828 56.828 57.000 -0.172 RESID 21 (E): CB 30.076 30.076 28.199 1.877 RESID 21 (E): H 8.504 8.504 7.965 0.539 RESID 22 (G): N 109.504 109.504 105.433 4.071 RESID 22 (G): C 173.069 173.069 171.865 1.204 RESID 22 (G): CA 45.249 45.249 44.585 0.664 RESID 22 (G): H 8.457 8.457 7.746 0.711 RESID 23 (E): N 119.664 119.664 120.205 -0.541 RESID 23 (E): HA 4.261 4.261 4.491 -0.230 RESID 23 (E): C 173.912 173.912 175.379 -1.467 RESID 23 (E): CA 56.669 56.669 54.656 2.013 RESID 23 (E): CB 30.833 30.833 31.780 -0.947 RESID 23 (E): H 8.262 8.262 8.220 0.042 RESID 24 (Y): N 119.210 119.210 121.491 -2.281 RESID 24 (Y): HA 5.117 5.117 5.073 0.044 RESID 24 (Y): C 175.310 175.310 174.438 0.872 RESID 24 (Y): CA 57.383 57.383 55.432 1.951 RESID 24 (Y): CB 41.585 41.585 41.099 0.486 RESID 24 (Y): H 8.355 8.355 7.615 0.740 RESID 25 (I): N 116.730 116.730 114.336 2.394 RESID 25 (I): HA 4.827 4.827 4.956 -0.129 RESID 25 (I): C 173.060 173.060 175.429 -2.369 RESID 25 (I): CA 59.604 59.604 58.914 0.690 RESID 25 (I): CB 42.839 42.839 41.948 0.891 RESID 25 (I): H 9.202 9.202 9.014 0.188 RESID 26 (K): N 123.966 123.966 121.587 2.379 RESID 26 (K): HA 4.696 4.696 4.433 0.263 RESID 26 (K): C 175.118 175.118 175.435 -0.317 RESID 26 (K): CA 55.041 55.041 56.967 -1.925 RESID 26 (K): CB 33.756 33.756 33.180 0.576 RESID 26 (K): H 8.622 8.622 8.811 -0.189 RESID 27 (L): N 124.075 124.075 126.375 -2.300 RESID 27 (L): C 175.478 175.478 174.183 1.295 RESID 27 (L): CA 52.900 52.900 53.942 -1.042 RESID 27 (L): CB 46.626 46.626 46.037 0.589 RESID 27 (L): H 8.987 8.987 8.919 0.068 RESID 28 (K): N 120.606 120.606 127.119 -6.513 RESID 28 (K): C 173.695 173.695 174.530 -0.835 RESID 28 (K): CA 54.972 54.972 54.765 0.207 RESID 28 (K): CB 34.937 34.937 35.603 -0.666 RESID 28 (K): H 8.657 8.657 8.537 0.120 RESID 29 (V): N 123.987 123.987 124.120 -0.133 RESID 29 (V): HA 5.088 5.088 4.794 0.294 RESID 29 (V): C 175.695 175.695 173.871 1.824 RESID 29 (V): CA 61.182 61.182 59.041 2.141 RESID 29 (V): CB 32.339 32.339 36.316 -3.977 RESID 29 (V): H 9.149 9.149 8.746 0.403 RESID 30 (I): N 127.926 127.926 126.762 1.164 RESID 30 (I): HA 5.030 5.030 4.426 0.604 RESID 30 (I): C 175.551 175.551 175.657 -0.106 RESID 30 (I): CA 59.870 59.870 61.409 -1.539 RESID 30 (I): CB 39.820 39.820 37.067 2.753 RESID 30 (I): H 9.090 9.090 8.782 0.308 RESID 31 (G): N 113.156 113.156 114.402 -1.246 RESID 31 (G): C 175.093 175.093 174.923 0.170 RESID 31 (G): CA 44.070 44.070 44.322 -0.252 RESID 31 (G): H 8.516 8.516 8.601 -0.085 RESID 32 (Q): N 120.338 120.338 119.084 1.254 RESID 32 (Q): HA 4.159 4.159 4.113 0.046 RESID 32 (Q): C 175.647 175.647 177.400 -1.753 RESID 32 (Q): CA 57.837 57.837 58.967 -1.130 RESID 32 (Q): CB 28.734 28.734 28.740 -0.006 RESID 32 (Q): H 8.768 8.768 8.709 0.059 RESID 33 (D): N 118.307 118.307 117.311 0.996 RESID 33 (D): HA 4.580 4.580 4.684 -0.104 RESID 33 (D): C 176.032 176.032 175.729 0.303 RESID 33 (D): CA 53.418 53.418 53.182 0.236 RESID 33 (D): CB 39.852 39.852 40.481 -0.629 RESID 33 (D): H 8.398 8.398 8.497 -0.099 RESID 34 (S): N 111.037 111.037 113.600 -2.563 RESID 34 (S): HA 4.087 4.087 4.236 -0.149 RESID 34 (S): C 173.159 173.159 173.362 -0.203 RESID 34 (S): CA 60.368 60.368 59.277 1.091 RESID 34 (S): CB 62.204 62.204 62.188 0.016 RESID 34 (S): H 8.040 8.040 7.963 0.077 RESID 35 (S): N 117.267 117.267 115.359 1.908 RESID 35 (S): C 173.159 173.159 173.213 -0.054 RESID 35 (S): CA 58.667 58.667 57.538 1.129 RESID 35 (S): CB 63.898 63.898 65.276 -1.378 RESID 35 (S): H 8.105 8.105 7.863 0.242 RESID 36 (E): N 121.678 121.678 123.946 -2.268 RESID 36 (E): HA 5.146 5.146 4.751 0.395 RESID 36 (E): C 174.881 174.881 176.464 -1.583 RESID 36 (E): CA 55.269 55.269 55.985 -0.716 RESID 36 (E): CB 32.437 32.437 30.156 2.281 RESID 36 (E): H 8.614 8.614 8.539 0.075 RESID 37 (I): N 124.257 124.257 119.087 5.170 RESID 37 (I): HA 4.449 4.449 4.583 -0.134 RESID 37 (I): C 174.129 174.129 173.766 0.363 RESID 37 (I): CA 60.106 60.106 59.906 0.200 RESID 37 (I): CB 41.028 41.028 41.004 0.024 RESID 37 (I): H 8.707 8.707 8.872 -0.165 RESID 38 (H): N 125.315 125.315 125.442 -0.127 RESID 38 (H): C 174.347 174.347 173.073 1.274 RESID 38 (H): CA 54.878 54.878 53.975 0.903 RESID 38 (H): CB 32.199 32.199 32.168 0.031 RESID 38 (H): H 8.688 8.688 8.005 0.683 RESID 39 (F): N 119.811 119.811 123.443 -3.632 RESID 39 (F): C 173.575 173.575 173.989 -0.414 RESID 39 (F): CA 57.129 57.129 56.498 0.631 RESID 39 (F): CB 44.320 44.320 43.830 0.490 RESID 39 (F): H 9.123 9.123 8.766 0.357 RESID 40 (K): N 123.737 123.737 122.684 1.053 RESID 40 (K): HA 5.320 5.320 5.214 0.106 RESID 40 (K): CA 55.551 55.551 55.392 0.159 RESID 40 (K): CB 33.675 33.675 32.905 0.770 RESID 40 (K): H 8.787 8.787 8.336 0.451 RESID 41 (V): N 119.542 119.542 119.201 0.341 RESID 41 (V): HA 4.986 4.986 4.738 0.248 RESID 41 (V): C 173.864 173.864 174.522 -0.658 RESID 41 (V): CA 58.689 58.689 59.483 -0.794 RESID 41 (V): CB 35.616 35.616 35.438 0.178 RESID 41 (V): H 9.154 9.154 8.652 0.502 RESID 42 (K): N 122.112 122.112 121.560 0.552 RESID 42 (K): HA 4.580 4.580 4.237 0.343 RESID 42 (K): C 178.875 178.875 176.783 2.092 RESID 42 (K): CA 56.242 56.242 56.631 -0.389 RESID 42 (K): CB 33.043 33.043 33.162 -0.119 RESID 42 (K): H 8.596 8.596 8.393 0.203 RESID 43 (M): N 119.555 119.555 123.783 -4.228 RESID 43 (M): HA 4.145 4.145 4.395 -0.250 RESID 43 (M): C 176.131 176.131 176.119 0.012 RESID 43 (M): CA 57.384 57.384 55.401 1.983 RESID 43 (M): CB 32.289 32.289 32.364 -0.075 RESID 43 (M): H 8.578 8.578 8.912 -0.334 RESID 44 (T): N 136.035 136.035 115.643 20.392 RESID 44 (T): HA 4.362 4.362 4.323 0.039 RESID 44 (T): C 174.057 174.057 174.683 -0.626 RESID 44 (T): CA 59.896 59.896 61.725 -1.829 RESID 44 (T): CB 68.760 68.760 69.793 -1.033 RESID 44 (T): H 7.011 7.011 8.235 -1.224 RESID 45 (T): N 120.731 120.731 111.613 9.118 RESID 45 (T): HA 4.188 4.188 4.194 -0.006 RESID 45 (T): C 173.535 173.535 174.629 -1.094 RESID 45 (T): CA 63.158 63.158 61.028 2.130 RESID 45 (T): CB 69.690 69.690 69.695 -0.006 RESID 45 (T): H 7.266 7.266 8.027 -0.761 RESID 46 (H): N 125.685 125.685 117.969 7.716 RESID 46 (H): HA 4.798 4.798 4.542 0.256 RESID 46 (H): C 177.888 177.888 176.806 1.082 RESID 46 (H): CA 56.136 56.136 54.701 1.435 RESID 46 (H): CB 29.550 29.550 30.213 -0.663 RESID 46 (H): H 8.797 8.797 7.916 0.881 RESID 47 (L): N 124.554 124.554 124.852 -0.298 RESID 47 (L): HA 4.029 4.029 3.864 0.165 RESID 47 (L): C 176.800 176.800 178.009 -1.209 RESID 47 (L): CA 55.963 55.963 57.908 -1.945 RESID 47 (L): CB 40.936 40.936 41.925 -0.989 RESID 47 (L): H 9.372 9.372 8.462 0.910 RESID 48 (K): N 121.400 121.400 117.132 4.268 RESID 48 (K): HA 5.146 5.146 3.950 1.196 RESID 48 (K): C 176.418 176.418 178.572 -2.154 RESID 48 (K): CA 60.493 60.493 59.101 1.392 RESID 48 (K): CB 33.242 33.242 31.811 1.431 RESID 48 (K): H 8.599 8.599 8.253 0.346 RESID 49 (K): N 114.215 114.215 118.972 -4.757 RESID 49 (K): HA 4.130 4.130 4.620 -0.490 RESID 49 (K): C 178.635 178.635 178.101 0.534 RESID 49 (K): CA 58.454 58.454 57.683 0.771 RESID 49 (K): CB 31.756 31.756 33.776 -2.021 RESID 49 (K): H 7.627 7.627 7.920 -0.293 RESID 50 (L): N 121.526 121.526 122.390 -0.864 RESID 50 (L): HA 3.695 3.695 4.051 -0.356 RESID 50 (L): C 177.117 177.117 178.359 -1.242 RESID 50 (L): CA 58.437 58.437 58.068 0.369 RESID 50 (L): CB 41.829 41.829 41.889 -0.060 RESID 50 (L): H 6.790 6.790 8.135 -1.345 RESID 51 (K): N 118.154 118.154 118.070 0.084 RESID 51 (K): HA 4.463 4.463 4.371 0.092 RESID 51 (K): C 178.273 178.273 178.561 -0.288 RESID 51 (K): CA 55.933 55.933 59.779 -3.846 RESID 51 (K): CB 30.924 30.924 31.940 -1.016 RESID 51 (K): H 7.588 7.588 8.577 -0.989 RESID 52 (E): N 117.546 117.546 121.052 -3.506 RESID 52 (E): HA 3.985 3.985 4.173 -0.188 RESID 52 (E): C 178.996 178.996 179.027 -0.031 RESID 52 (E): CA 59.648 59.648 59.428 0.220 RESID 52 (E): CB 29.985 29.985 29.547 0.438 RESID 52 (E): H 8.504 8.504 7.617 0.887 RESID 53 (S): N 115.472 115.472 116.569 -1.097 RESID 53 (S): HA 4.319 4.319 4.195 0.124 RESID 53 (S): C 176.755 176.755 176.481 0.274 RESID 53 (S): CA 61.886 61.886 61.751 0.135 RESID 53 (S): CB 63.186 63.186 63.449 -0.263 RESID 53 (S): H 7.981 7.981 7.955 0.026 RESID 54 (Y): N 122.429 122.429 122.555 -0.126 RESID 54 (Y): HA 4.478 4.478 4.338 0.140 RESID 54 (Y): C 176.948 176.948 176.939 0.009 RESID 54 (Y): CA 63.306 63.306 61.505 1.802 RESID 54 (Y): CB 38.584 38.584 38.749 -0.165 RESID 54 (Y): H 8.867 8.867 8.291 0.576 RESID 55 (C): N 117.318 117.318 117.768 -0.450 RESID 55 (C): HA 3.971 3.971 4.024 -0.053 RESID 55 (C): C 176.876 176.876 176.855 0.021 RESID 55 (C): CA 65.025 65.025 60.627 4.399 RESID 55 (C): CB 33.852 33.852 26.171 7.681 RESID 55 (C): H 8.698 8.698 8.501 0.197 RESID 56 (Q): N 119.033 119.033 120.323 -1.290 RESID 56 (Q): HA 4.145 4.145 4.077 0.068 RESID 56 (Q): C 178.635 178.635 178.297 0.338 RESID 56 (Q): CA 58.669 58.669 58.253 0.416 RESID 56 (Q): CB 28.183 28.183 27.943 0.240 RESID 56 (Q): H 8.347 8.347 7.986 0.361 RESID 57 (R): N 119.910 119.910 119.022 0.888 RESID 57 (R): HA 4.058 4.058 4.084 -0.026 RESID 57 (R): C 177.912 177.912 178.300 -0.388 RESID 57 (R): CA 58.569 58.569 58.245 0.324 RESID 57 (R): CB 29.700 29.700 30.389 -0.689 RESID 57 (R): H 8.046 8.046 7.468 0.578 RESID 58 (Q): N 114.130 114.130 115.594 -1.464 RESID 58 (Q): HA 4.304 4.304 4.201 0.103 RESID 58 (Q): C 176.057 176.057 177.283 -1.226 RESID 58 (Q): CA 55.090 55.090 55.745 -0.655 RESID 58 (Q): CB 29.810 29.810 29.241 0.569 RESID 58 (Q): H 7.866 7.866 7.945 -0.079 RESID 59 (G): N 109.643 109.643 108.327 1.316 RESID 59 (G): C 174.442 174.442 173.833 0.609 RESID 59 (G): CA 46.626 46.626 45.587 1.039 RESID 59 (G): H 7.976 7.976 8.186 -0.210 RESID 60 (V): N 112.094 112.094 114.696 -2.602 RESID 60 (V): HA 4.957 4.957 4.704 0.253 RESID 60 (V): CA 57.494 57.494 58.444 -0.950 RESID 60 (V): CB 32.992 32.992 33.280 -0.288 RESID 60 (V): H 7.670 7.670 7.343 0.327 RESID 61 (P): C 178.680 178.680 177.746 0.934 RESID 61 (P): CA 62.300 62.300 62.295 0.005 RESID 61 (P): CB 32.639 32.639 32.833 -0.194 RESID 62 (M): N 124.414 124.414 117.253 7.161 RESID 62 (M): HA 4.797 4.797 4.220 0.577 RESID 62 (M): C 177.068 177.068 177.557 -0.489 RESID 62 (M): CA 58.255 58.255 58.788 -0.533 RESID 62 (M): CB 32.639 32.639 31.986 0.653 RESID 62 (M): H 9.008 9.008 8.587 0.421 RESID 63 (N): N 113.031 113.031 119.502 -6.471 RESID 63 (N): HA 4.696 4.696 4.546 0.150 RESID 63 (N): C 175.286 175.286 176.846 -1.560 RESID 63 (N): CA 53.809 53.809 55.700 -1.891 RESID 63 (N): CB 37.227 37.227 38.253 -1.026 RESID 63 (N): H 8.451 8.451 8.675 -0.224 RESID 64 (S): N 112.995 112.995 114.829 -1.834 RESID 64 (S): HA 4.522 4.522 4.622 -0.100 RESID 64 (S): C 172.997 172.997 173.380 -0.383 RESID 64 (S): CA 59.459 59.459 58.772 0.687 RESID 64 (S): CB 64.834 64.834 63.761 1.073 RESID 64 (S): H 7.970 7.970 7.934 0.036 RESID 65 (L): N 120.891 120.891 120.403 0.488 RESID 65 (L): HA 5.130 5.130 4.780 0.350 RESID 65 (L): C 175.213 175.213 175.937 -0.724 RESID 65 (L): CA 53.583 53.583 53.843 -0.260 RESID 65 (L): CB 46.172 46.172 46.034 0.138 RESID 65 (L): H 7.341 7.341 7.415 -0.074 RESID 66 (R): N 119.991 119.991 119.777 0.214 RESID 66 (R): HA 4.190 4.190 4.767 -0.577 RESID 66 (R): C 172.587 172.587 174.280 -1.693 RESID 66 (R): CA 54.557 54.557 54.586 -0.029 RESID 66 (R): CB 33.286 33.286 35.044 -1.758 RESID 66 (R): H 8.974 8.974 8.827 0.147 RESID 67 (F): N 122.487 122.487 121.208 1.279 RESID 67 (F): HA 4.957 4.957 5.166 -0.209 RESID 67 (F): C 173.744 173.744 175.666 -1.922 RESID 67 (F): CA 56.283 56.283 58.365 -2.082 RESID 67 (F): CB 40.709 40.709 39.918 0.791 RESID 67 (F): H 8.928 8.928 8.869 0.059 RESID 68 (L): N 124.052 124.052 120.676 3.376 RESID 68 (L): HA 5.304 5.304 5.102 0.202 RESID 68 (L): C 175.526 175.526 175.075 0.451 RESID 68 (L): CA 53.728 53.728 53.428 0.300 RESID 68 (L): CB 46.344 46.344 46.116 0.228 RESID 68 (L): H 9.751 9.751 9.096 0.655 RESID 69 (F): N 119.373 119.373 121.374 -2.001 RESID 69 (F): HA 5.217 5.217 5.226 -0.009 RESID 69 (F): C 174.539 174.539 175.235 -0.696 RESID 69 (F): CA 56.728 56.728 56.182 0.546 RESID 69 (F): CB 41.792 41.792 42.428 -0.636 RESID 69 (F): H 9.031 9.031 9.212 -0.181 RESID 70 (E): N 128.939 128.939 127.074 1.865 RESID 70 (E): HA 3.582 3.582 3.638 -0.056 RESID 70 (E): C 176.365 176.365 176.020 0.345 RESID 70 (E): CA 56.675 56.675 57.354 -0.679 RESID 70 (E): CB 26.910 26.910 28.097 -1.187 RESID 70 (E): H 9.409 9.409 8.762 0.647 RESID 71 (G): N 103.224 103.224 102.549 0.675 RESID 71 (G): C 173.141 173.141 174.325 -1.184 RESID 71 (G): CA 45.367 45.367 45.079 0.288 RESID 71 (G): H 8.854 8.854 8.597 0.257 RESID 72 (Q): N 120.527 120.527 119.744 0.783 RESID 72 (Q): HA 4.629 4.629 4.639 -0.010 RESID 72 (Q): C 174.804 174.804 175.599 -0.795 RESID 72 (Q): CA 53.765 53.765 53.916 -0.151 RESID 72 (Q): CB 30.891 30.891 30.920 -0.029 RESID 72 (Q): H 8.017 8.017 7.965 0.052 RESID 73 (R): N 125.113 125.113 120.281 4.832 RESID 73 (R): HA 4.392 4.392 4.340 0.052 RESID 73 (R): C 176.538 176.538 176.432 0.106 RESID 73 (R): CA 57.174 57.174 56.846 0.328 RESID 73 (R): CB 30.305 30.305 30.961 -0.656 RESID 73 (R): H 8.844 8.844 8.516 0.328 RESID 74 (I): N 126.660 126.660 116.989 9.671 RESID 74 (I): HA 4.537 4.537 4.254 0.283 RESID 74 (I): CA 61.150 61.150 59.260 1.890 RESID 74 (I): CB 39.121 39.121 40.735 -1.614 RESID 74 (I): H 8.992 8.992 8.337 0.655 RESID 75 (A): N 139.516 139.516 124.474 15.042 RESID 75 (A): C 177.623 177.623 178.275 -0.652 RESID 75 (A): CA 50.743 50.743 51.061 -0.318 RESID 75 (A): CB 18.447 18.447 20.059 -1.612 RESID 75 (A): H 10.936 10.936 8.122 2.814 RESID 76 (D): N 120.389 120.389 119.374 1.015 RESID 76 (D): C 175.743 175.743 176.367 -0.624 RESID 76 (D): CA 57.088 57.088 56.574 0.514 RESID 76 (D): CB 40.148 40.148 40.567 -0.419 RESID 76 (D): H 8.775 8.775 8.824 -0.049 RESID 77 (N): N 109.444 109.444 116.253 -6.809 RESID 77 (N): HA 4.334 4.334 4.532 -0.198 RESID 77 (N): C 175.671 175.671 174.965 0.706 RESID 77 (N): CA 51.974 51.974 53.016 -1.042 RESID 77 (N): CB 37.342 37.342 38.089 -0.747 RESID 77 (N): H 7.784 7.784 8.239 -0.455 RESID 78 (H): N 119.768 119.768 121.422 -1.654 RESID 78 (H): HA 4.942 4.942 4.478 0.464 RESID 78 (H): C 175.189 175.189 174.630 0.559 RESID 78 (H): CA 56.682 56.682 58.080 -1.398 RESID 78 (H): CB 33.541 33.541 30.700 2.841 RESID 78 (H): H 7.224 7.224 8.068 -0.844 RESID 79 (T): N 108.230 108.230 111.864 -3.634 RESID 79 (T): HA 5.261 5.261 4.824 0.437 RESID 79 (T): CA 58.745 58.745 58.774 -0.029 RESID 79 (T): CB 69.771 69.771 70.742 -0.971 RESID 79 (T): H 7.336 7.336 7.867 -0.531 RESID 80 (P): C 178.056 178.056 178.053 0.003 RESID 80 (P): CA 65.739 65.739 65.540 0.199 RESID 80 (P): CB 32.701 32.701 31.713 0.988 RESID 81 (K): N 115.265 115.265 118.640 -3.375 RESID 81 (K): HA 3.958 3.958 4.063 -0.105 RESID 81 (K): C 178.900 178.900 179.157 -0.257 RESID 81 (K): CA 58.810 58.810 58.732 0.078 RESID 81 (K): CB 32.882 32.882 32.106 0.776 RESID 81 (K): H 8.116 8.116 7.632 0.484 RESID 82 (E): N 120.751 120.751 120.790 -0.039 RESID 82 (E): HA 3.969 3.969 4.058 -0.089 RESID 82 (E): C 178.153 178.153 178.094 0.059 RESID 82 (E): CA 58.888 58.888 58.666 0.222 RESID 82 (E): CB 30.285 30.285 29.183 1.102 RESID 82 (E): H 8.011 8.011 7.902 0.109 RESID 83 (L): N 114.989 114.989 118.003 -3.014 RESID 83 (L): HA 4.233 4.233 4.206 0.027 RESID 83 (L): C 176.322 176.322 177.423 -1.101 RESID 83 (L): CA 54.682 54.682 55.124 -0.442 RESID 83 (L): CB 42.442 42.442 42.313 0.129 RESID 83 (L): H 7.529 7.529 7.474 0.055 RESID 84 (G): N 107.997 107.997 106.867 1.130 RESID 84 (G): C 174.972 174.972 175.166 -0.194 RESID 84 (G): CA 46.370 46.370 46.214 0.156 RESID 84 (G): H 7.698 7.698 7.869 -0.171 RESID 85 (M): N 117.521 117.521 118.317 -0.796 RESID 85 (M): HA 4.204 4.204 4.519 -0.315 RESID 85 (M): C 174.089 174.089 177.435 -3.346 RESID 85 (M): CA 56.804 56.804 56.292 0.512 RESID 85 (M): CB 34.800 34.800 33.720 1.080 RESID 85 (M): H 7.670 7.670 7.892 -0.222 RESID 86 (E): N 120.820 120.820 116.976 3.844 RESID 86 (E): HA 4.450 4.450 3.971 0.479 RESID 86 (E): C 175.089 175.089 175.592 -0.503 RESID 86 (E): CA 56.478 56.478 58.739 -2.261 RESID 86 (E): CB 26.307 26.307 29.352 -3.045 RESID 86 (E): H 9.353 9.353 8.346 1.007 RESID 87 (E): N 119.175 119.175 116.914 2.261 RESID 87 (E): HA 4.305 4.305 4.619 -0.314 RESID 87 (E): C 177.093 177.093 175.773 1.320 RESID 87 (E): CA 58.608 58.608 55.350 3.258 RESID 87 (E): CB 29.985 29.985 32.539 -2.554 RESID 87 (E): H 8.364 8.364 8.067 0.297 RESID 88 (E): N 118.716 118.716 120.165 -1.449 RESID 88 (E): HA 3.726 3.726 4.138 -0.412 RESID 88 (E): C 174.659 174.659 175.614 -0.955 RESID 88 (E): CA 58.700 58.700 57.699 1.001 RESID 88 (E): CB 26.683 26.683 30.216 -3.533 RESID 88 (E): H 9.388 9.388 8.324 1.064 RESID 89 (D): N 120.183 120.183 121.273 -1.090 RESID 89 (D): HA 4.914 4.914 4.822 0.092 RESID 89 (D): C 174.057 174.057 174.717 -0.660 RESID 89 (D): CA 55.486 55.486 52.951 2.535 RESID 89 (D): CB 42.106 42.106 43.954 -1.848 RESID 89 (D): H 8.194 8.194 8.578 -0.384 RESID 90 (V): N 116.478 116.478 121.067 -4.589 RESID 90 (V): HA 4.957 4.957 4.055 0.902 RESID 90 (V): C 175.623 175.623 175.153 0.470 RESID 90 (V): CA 61.447 61.447 62.964 -1.517 RESID 90 (V): CB 34.964 34.964 31.649 3.315 RESID 90 (V): H 8.207 8.207 8.466 -0.259 RESID 91 (I): N 127.324 127.324 128.543 -1.219 RESID 91 (I): HA 4.826 4.826 4.922 -0.096 RESID 91 (I): C 174.466 174.466 174.218 0.248 RESID 91 (I): CA 59.582 59.582 60.033 -0.451 RESID 91 (I): CB 40.923 40.923 41.697 -0.774 RESID 91 (I): H 9.207 9.207 8.341 0.866 RESID 92 (E): N 125.726 125.726 126.124 -0.398 RESID 92 (E): HA 4.870 4.870 5.228 -0.358 RESID 92 (E): C 174.828 174.828 174.664 0.164 RESID 92 (E): CA 55.061 55.061 54.260 0.801 RESID 92 (E): CB 33.312 33.312 34.544 -1.232 RESID 92 (E): H 8.900 8.900 9.215 -0.315 RESID 93 (V): N 119.646 119.646 120.439 -0.793 RESID 93 (V): HA 4.219 4.219 4.836 -0.617 RESID 93 (V): C 174.525 174.525 174.009 0.516 RESID 93 (V): CA 59.492 59.492 60.201 -0.709 RESID 93 (V): CB 33.989 33.989 32.977 1.012 RESID 93 (V): H 7.828 7.828 8.283 -0.455 RESID 94 (Y): N 124.262 124.262 126.295 -2.033 RESID 94 (Y): HA 5.188 5.188 4.836 0.352 RESID 94 (Y): C 174.129 174.129 174.261 -0.132 RESID 94 (Y): CA 56.020 56.020 56.676 -0.656 RESID 94 (Y): CB 42.456 42.456 43.022 -0.566 RESID 94 (Y): H 8.597 8.597 8.784 -0.187 RESID 95 (Q): N 120.886 120.886 122.804 -1.918 RESID 95 (Q): HA 4.580 4.580 4.191 0.389 RESID 95 (Q): C 176.105 176.105 174.914 1.191 RESID 95 (Q): CA 56.020 56.020 55.328 0.692 RESID 95 (Q): CB 29.442 29.442 29.552 -0.110 RESID 95 (Q): H 8.728 8.728 7.608 1.120 RESID 96 (E): N 124.981 124.981 120.762 4.219 RESID 96 (E): HA 4.363 4.363 4.587 -0.224 RESID 96 (E): C 175.936 175.936 177.637 -1.701 RESID 96 (E): CA 56.139 56.139 54.708 1.431 RESID 96 (E): CB 30.438 30.438 31.194 -0.756 RESID 96 (E): H 8.479 8.479 8.306 0.173 RESID 97 (Q): N 122.487 122.487 121.322 1.165 RESID 97 (Q): HA 4.465 4.465 4.189 0.276 RESID 97 (Q): C 175.792 175.792 176.992 -1.200 RESID 97 (Q): CA 55.806 55.806 58.601 -2.795 RESID 97 (Q): CB 29.422 29.422 28.660 0.762 RESID 97 (Q): H 8.796 8.796 8.916 -0.120 RESID 98 (T): N 115.543 115.543 109.122 6.421 RESID 98 (T): HA 4.363 4.363 4.252 0.111 RESID 98 (T): C 174.852 174.852 175.570 -0.718 RESID 98 (T): CA 62.051 62.051 61.914 0.137 RESID 98 (T): CB 69.812 69.812 68.819 0.994 RESID 98 (T): H 8.364 8.364 8.153 0.211 RESID 99 (G): N 111.338 111.338 110.219 1.119 RESID 99 (G): C 174.274 174.274 174.378 -0.104 RESID 99 (G): CA 45.486 45.486 44.399 1.087 RESID 99 (G): H 8.562 8.562 7.515 1.047 N HA C CA CB H RESID 6 (D): 1.574 -0.014 0.009 -0.060 -0.522 0.354 RESID 7 (Q): -3.126 -0.236 0.822 1.032 -1.435 0.058 RESID 8 (E): 1.490 -0.110 -1.033 0.183 0.372 -0.422 RESID 9 (A): 1.190 0.071 -0.388 0.100 -0.329 0.494 RESID 10 (K): -1.445 0.243 ----- -0.773 0.157 0.007 RESID 11 (P): ----- ----- -0.751 -1.960 0.332 ----- RESID 12 (S): 2.857 0.184 -0.052 -1.669 0.970 0.426 RESID 13 (T): 2.019 0.115 -1.628 -0.775 -0.210 0.671 RESID 14 (E): 0.438 0.354 -0.365 -2.751 1.385 -0.636 RESID 15 (D): 2.872 0.058 -1.317 -1.587 -0.566 0.376 RESID 16 (L): 2.896 -0.094 0.599 0.149 -0.560 0.713 RESID 17 (G): 0.545 ----- 0.197 1.291 ----- 0.336 RESID 18 (D): -1.191 -0.274 -1.518 0.391 -0.601 -0.308 RESID 19 (K): -0.288 0.195 -1.281 -2.091 -0.008 -0.346 RESID 20 (K): 4.023 -0.027 0.716 -0.099 0.368 0.306 RESID 21 (E): 6.076 0.220 0.978 -0.172 1.877 0.539 RESID 22 (G): 4.071 ----- 1.204 0.664 ----- 0.711 RESID 23 (E): -0.541 -0.230 -1.467 2.013 -0.947 0.042 RESID 24 (Y): -2.281 0.044 0.872 1.951 0.486 0.740 RESID 25 (I): 2.394 -0.129 -2.369 0.690 0.891 0.188 RESID 26 (K): 2.379 0.263 -0.317 -1.925 0.576 -0.189 RESID 27 (L): -2.300 ----- 1.295 -1.042 0.589 0.068 RESID 28 (K): -6.513 ----- -0.835 0.207 -0.666 0.120 RESID 29 (V): -0.133 0.294 1.824 2.141 -3.977 0.403 RESID 30 (I): 1.164 0.604 -0.106 -1.539 2.753 0.308 RESID 31 (G): -1.246 ----- 0.170 -0.252 ----- -0.085 RESID 32 (Q): 1.254 0.046 -1.753 -1.130 -0.006 0.059 RESID 33 (D): 0.996 -0.104 0.303 0.236 -0.629 -0.099 RESID 34 (S): -2.563 -0.149 -0.203 1.091 0.016 0.077 RESID 35 (S): 1.908 ----- -0.054 1.129 -1.378 0.242 RESID 36 (E): -2.268 0.395 -1.583 -0.716 2.281 0.075 RESID 37 (I): 5.170 -0.134 0.363 0.200 0.024 -0.165 RESID 38 (H): -0.127 ----- 1.274 0.903 0.031 0.683 RESID 39 (F): -3.632 ----- -0.414 0.631 0.490 0.357 RESID 40 (K): 1.053 0.106 ----- 0.159 0.770 0.451 RESID 41 (V): 0.341 0.248 -0.658 -0.794 0.178 0.502 RESID 42 (K): 0.552 0.343 2.092 -0.389 -0.119 0.203 RESID 43 (M): -4.228 -0.250 0.012 1.983 -0.075 -0.334 RESID 44 (T): 20.392 0.039 -0.626 -1.829 -1.033 -1.224 RESID 45 (T): 9.118 -0.006 -1.094 2.130 -0.006 -0.761 RESID 46 (H): 7.716 0.256 1.082 1.435 -0.663 0.881 RESID 47 (L): -0.298 0.165 -1.209 -1.945 -0.989 0.910 RESID 48 (K): 4.268 1.196 -2.154 1.392 1.431 0.346 RESID 49 (K): -4.757 -0.490 0.534 0.771 -2.021 -0.293 RESID 50 (L): -0.864 -0.356 -1.242 0.369 -0.060 -1.345 RESID 51 (K): 0.084 0.092 -0.288 -3.846 -1.016 -0.989 RESID 52 (E): -3.506 -0.188 -0.031 0.220 0.438 0.887 RESID 53 (S): -1.097 0.124 0.274 0.135 -0.263 0.026 RESID 54 (Y): -0.126 0.140 0.009 1.802 -0.165 0.576 RESID 55 (C): -0.450 -0.053 0.021 4.399 7.681 0.197 RESID 56 (Q): -1.290 0.068 0.338 0.416 0.240 0.361 RESID 57 (R): 0.888 -0.026 -0.388 0.324 -0.689 0.578 RESID 58 (Q): -1.464 0.103 -1.226 -0.655 0.569 -0.079 RESID 59 (G): 1.316 ----- 0.609 1.039 ----- -0.210 RESID 60 (V): -2.602 0.253 ----- -0.950 -0.288 0.327 RESID 61 (P): ----- ----- 0.934 0.005 -0.194 ----- RESID 62 (M): 7.161 0.577 -0.489 -0.533 0.653 0.421 RESID 63 (N): -6.471 0.150 -1.560 -1.891 -1.026 -0.224 RESID 64 (S): -1.834 -0.100 -0.383 0.687 1.073 0.036 RESID 65 (L): 0.488 0.350 -0.724 -0.260 0.138 -0.074 RESID 66 (R): 0.214 -0.577 -1.693 -0.029 -1.758 0.147 RESID 67 (F): 1.279 -0.209 -1.922 -2.082 0.791 0.059 RESID 68 (L): 3.376 0.202 0.451 0.300 0.228 0.655 RESID 69 (F): -2.001 -0.009 -0.696 0.546 -0.636 -0.181 RESID 70 (E): 1.865 -0.056 0.345 -0.679 -1.187 0.647 RESID 71 (G): 0.675 ----- -1.184 0.288 ----- 0.257 RESID 72 (Q): 0.783 -0.010 -0.795 -0.151 -0.029 0.052 RESID 73 (R): 4.832 0.052 0.106 0.328 -0.656 0.328 RESID 74 (I): 9.671 0.283 ----- 1.890 -1.614 0.655 RESID 75 (A): 15.042 ----- -0.652 -0.318 -1.612 2.814 RESID 76 (D): 1.015 ----- -0.624 0.514 -0.419 -0.049 RESID 77 (N): -6.809 -0.198 0.706 -1.042 -0.747 -0.455 RESID 78 (H): -1.654 0.464 0.559 -1.398 2.841 -0.844 RESID 79 (T): -3.634 0.437 ----- -0.029 -0.971 -0.531 RESID 80 (P): ----- ----- 0.003 0.199 0.988 ----- RESID 81 (K): -3.375 -0.105 -0.257 0.078 0.776 0.484 RESID 82 (E): -0.039 -0.089 0.059 0.222 1.102 0.109 RESID 83 (L): -3.014 0.027 -1.101 -0.442 0.129 0.055 RESID 84 (G): 1.130 ----- -0.194 0.156 ----- -0.171 RESID 85 (M): -0.796 -0.315 -3.346 0.512 1.080 -0.222 RESID 86 (E): 3.844 0.479 -0.503 -2.261 -3.045 1.007 RESID 87 (E): 2.261 -0.314 1.320 3.258 -2.554 0.297 RESID 88 (E): -1.449 -0.412 -0.955 1.001 -3.533 1.064 RESID 89 (D): -1.090 0.092 -0.660 2.535 -1.848 -0.384 RESID 90 (V): -4.589 0.902 0.470 -1.517 3.315 -0.259 RESID 91 (I): -1.219 -0.096 0.248 -0.451 -0.774 0.866 RESID 92 (E): -0.398 -0.358 0.164 0.801 -1.232 -0.315 RESID 93 (V): -0.793 -0.617 0.516 -0.709 1.012 -0.455 RESID 94 (Y): -2.033 0.352 -0.132 -0.656 -0.566 -0.187 RESID 95 (Q): -1.918 0.389 1.191 0.692 -0.110 1.120 RESID 96 (E): 4.219 -0.224 -1.701 1.431 -0.756 0.173 RESID 97 (Q): 1.165 0.276 -1.200 -2.795 0.762 -0.120 RESID 98 (T): 6.421 0.111 -0.718 0.137 0.994 0.211 RESID 99 (G): 1.119 ----- -0.104 1.087 ----- 1.047 DATA CS_STAT_INFO N RMS: 4.110 ppm Count: 92 Average Difference: -0.727 +/- 4.067 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 92 Average Difference: -0.081 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.041 ppm Count: 90 Average Difference: 0.255 +/- 1.015 ppm DATA CS_STAT_INFO CA RMS: 1.333 ppm Count: 95 Average Difference: -0.024 +/- 1.340 ppm DATA CS_STAT_INFO CB RMS: 1.476 ppm Count: 88 Average Difference: 0.031 +/- 1.484 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 92 Average Difference: -0.163 +/- 0.564 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.253 116.253 117.760 -1.507 RESID 5 (S): HA 4.435 4.435 4.393 0.042 RESID 5 (S): C 175.527 175.527 174.505 1.022 RESID 5 (S): CA 58.538 58.538 58.184 0.353 RESID 5 (S): CB 63.767 63.767 63.496 0.271 RESID 5 (S): H 8.339 8.339 8.543 -0.204 RESID 6 (D): N 122.167 122.167 121.272 0.895 RESID 6 (D): HA 4.609 4.609 4.379 0.230 RESID 6 (D): C 175.984 175.984 174.911 1.073 RESID 6 (D): CA 54.709 54.709 54.582 0.127 RESID 6 (D): CB 40.938 40.938 39.870 1.067 RESID 6 (D): H 8.374 8.374 8.354 0.020 RESID 7 (Q): N 119.425 119.425 118.896 0.529 RESID 7 (Q): HA 4.333 4.333 4.211 0.122 RESID 7 (Q): C 175.647 175.647 175.669 -0.022 RESID 7 (Q): CA 56.030 56.030 57.035 -1.005 RESID 7 (Q): CB 29.352 29.352 29.360 -0.008 RESID 7 (Q): H 8.246 8.246 8.201 0.045 RESID 8 (E): N 121.318 121.318 124.997 -3.679 RESID 8 (E): HA 4.260 4.260 4.492 -0.232 RESID 8 (E): C 175.671 175.671 175.364 0.307 RESID 8 (E): CA 56.413 56.413 55.625 0.788 RESID 8 (E): CB 30.257 30.257 31.711 -1.454 RESID 8 (E): H 8.292 8.292 8.227 0.065 RESID 9 (A): N 125.112 125.112 122.149 2.963 RESID 9 (A): HA 4.304 4.304 4.063 0.241 RESID 9 (A): C 176.900 176.900 177.091 -0.191 RESID 9 (A): CA 52.340 52.340 52.850 -0.510 RESID 9 (A): CB 19.157 19.157 17.849 1.308 RESID 9 (A): H 8.256 8.256 8.773 -0.517 RESID 10 (K): N 122.022 122.022 118.506 3.516 RESID 10 (K): HA 4.624 4.624 4.146 0.478 RESID 10 (K): CA 54.024 54.024 58.069 -4.045 RESID 10 (K): CB 32.507 32.507 31.922 0.585 RESID 10 (K): H 8.304 8.304 8.142 0.162 RESID 11 (P): C 176.611 176.611 177.164 -0.553 RESID 11 (P): CA 62.980 62.980 63.702 -0.722 RESID 11 (P): CB 32.158 32.158 31.925 0.233 RESID 12 (S): N 116.675 116.675 113.137 3.538 RESID 12 (S): HA 4.508 4.508 4.033 0.475 RESID 12 (S): C 174.635 174.635 173.883 0.752 RESID 12 (S): CA 58.109 58.109 60.491 -2.382 RESID 12 (S): CB 63.719 63.719 62.129 1.590 RESID 12 (S): H 8.597 8.597 9.039 -0.442 RESID 13 (T): N 115.633 115.633 117.177 -1.544 RESID 13 (T): HA 4.362 4.362 4.475 -0.113 RESID 13 (T): C 174.250 174.250 173.501 0.749 RESID 13 (T): CA 61.927 61.927 61.551 0.376 RESID 13 (T): CB 69.536 69.536 69.050 0.486 RESID 13 (T): H 8.257 8.257 7.481 0.776 RESID 14 (E): N 122.868 122.868 121.524 1.344 RESID 14 (E): HA 4.275 4.275 3.965 0.310 RESID 14 (E): C 175.478 175.478 175.369 0.109 RESID 14 (E): CA 56.605 56.605 57.316 -0.711 RESID 14 (E): CB 30.353 30.353 29.277 1.076 RESID 14 (E): H 8.390 8.390 8.896 -0.506 RESID 15 (D): N 121.875 121.875 117.716 4.159 RESID 15 (D): HA 4.638 4.638 4.667 -0.029 RESID 15 (D): C 175.936 175.936 175.597 0.339 RESID 15 (D): CA 54.153 54.153 53.543 0.610 RESID 15 (D): CB 41.206 41.206 41.210 -0.004 RESID 15 (D): H 8.420 8.420 8.148 0.272 RESID 16 (L): N 123.427 123.427 122.032 1.395 RESID 16 (L): HA 4.348 4.348 4.337 0.011 RESID 16 (L): C 177.791 177.791 176.894 0.897 RESID 16 (L): CA 55.211 55.211 55.898 -0.687 RESID 16 (L): CB 42.115 42.115 42.323 -0.208 RESID 16 (L): H 8.386 8.386 7.633 0.753 RESID 17 (G): N 108.798 108.798 113.245 -4.447 RESID 17 (G): C 173.623 173.623 174.078 -0.455 RESID 17 (G): CA 45.514 45.514 44.458 1.056 RESID 17 (G): H 8.478 8.478 7.960 0.518 RESID 18 (D): N 120.345 120.345 119.088 1.257 RESID 18 (D): HA 4.406 4.406 4.406 0.000 RESID 18 (D): C 176.057 176.057 176.772 -0.715 RESID 18 (D): CA 54.292 54.292 54.541 -0.249 RESID 18 (D): CB 41.126 41.126 40.789 0.337 RESID 18 (D): H 8.238 8.238 8.546 -0.308 RESID 19 (K): N 121.168 121.168 116.256 4.912 RESID 19 (K): HA 4.347 4.347 3.949 0.398 RESID 19 (K): C 176.370 176.370 176.237 0.133 RESID 19 (K): CA 56.264 56.264 56.891 -0.627 RESID 19 (K): CB 32.487 32.487 30.075 2.412 RESID 19 (K): H 8.310 8.310 8.390 -0.080 RESID 20 (K): N 122.016 122.016 116.551 5.465 RESID 20 (K): HA 4.319 4.319 4.114 0.205 RESID 20 (K): C 176.394 176.394 177.069 -0.675 RESID 20 (K): CA 56.418 56.418 57.680 -1.262 RESID 20 (K): CB 32.520 32.520 32.821 -0.301 RESID 20 (K): H 8.374 8.374 8.082 0.292 RESID 21 (E): N 121.742 121.742 119.755 1.987 RESID 21 (E): HA 4.319 4.319 4.403 -0.084 RESID 21 (E): C 176.514 176.514 176.190 0.324 RESID 21 (E): CA 56.828 56.828 56.260 0.568 RESID 21 (E): CB 30.076 30.076 30.642 -0.566 RESID 21 (E): H 8.504 8.504 8.163 0.341 RESID 22 (G): N 109.504 109.504 108.797 0.707 RESID 22 (G): C 173.069 173.069 173.375 -0.306 RESID 22 (G): CA 45.249 45.249 44.981 0.268 RESID 22 (G): H 8.457 8.457 8.013 0.444 RESID 23 (E): N 119.664 119.664 119.524 0.140 RESID 23 (E): HA 4.261 4.261 4.452 -0.191 RESID 23 (E): C 173.912 173.912 175.103 -1.191 RESID 23 (E): CA 56.669 56.669 56.237 0.432 RESID 23 (E): CB 30.833 30.833 30.678 0.155 RESID 23 (E): H 8.262 8.262 8.677 -0.415 RESID 24 (Y): N 119.210 119.210 115.254 3.956 RESID 24 (Y): HA 5.117 5.117 5.000 0.117 RESID 24 (Y): C 175.310 175.310 173.284 2.026 RESID 24 (Y): CA 57.383 57.383 55.986 1.397 RESID 24 (Y): CB 41.585 41.585 39.963 1.622 RESID 24 (Y): H 8.355 8.355 8.464 -0.109 RESID 25 (I): N 116.730 116.730 122.488 -5.758 RESID 25 (I): HA 4.827 4.827 4.339 0.488 RESID 25 (I): C 173.060 173.060 174.382 -1.322 RESID 25 (I): CA 59.604 59.604 59.815 -0.211 RESID 25 (I): CB 42.839 42.839 42.354 0.485 RESID 25 (I): H 9.202 9.202 8.837 0.365 RESID 26 (K): N 123.966 123.966 127.199 -3.233 RESID 26 (K): HA 4.696 4.696 4.388 0.308 RESID 26 (K): C 175.118 175.118 175.614 -0.496 RESID 26 (K): CA 55.041 55.041 56.498 -1.457 RESID 26 (K): CB 33.756 33.756 32.793 0.963 RESID 26 (K): H 8.622 8.622 8.419 0.203 RESID 27 (L): N 124.075 124.075 123.464 0.611 RESID 27 (L): C 175.478 175.478 175.090 0.388 RESID 27 (L): CA 52.900 52.900 53.336 -0.436 RESID 27 (L): CB 46.626 46.626 46.148 0.478 RESID 27 (L): H 8.987 8.987 7.923 1.064 RESID 28 (K): N 120.606 120.606 120.174 0.432 RESID 28 (K): C 173.695 173.695 175.492 -1.797 RESID 28 (K): CA 54.972 54.972 55.631 -0.659 RESID 28 (K): CB 34.937 34.937 32.317 2.620 RESID 28 (K): H 8.657 8.657 8.543 0.114 RESID 29 (V): N 123.987 123.987 123.869 0.118 RESID 29 (V): HA 5.088 5.088 4.337 0.751 RESID 29 (V): C 175.695 175.695 175.440 0.255 RESID 29 (V): CA 61.182 61.182 62.839 -1.657 RESID 29 (V): CB 32.339 32.339 32.417 -0.078 RESID 29 (V): H 9.149 9.149 8.214 0.935 RESID 30 (I): N 127.926 127.926 128.260 -0.334 RESID 30 (I): HA 5.030 5.030 4.498 0.532 RESID 30 (I): C 175.551 175.551 176.249 -0.698 RESID 30 (I): CA 59.870 59.870 61.046 -1.176 RESID 30 (I): CB 39.820 39.820 37.660 2.160 RESID 30 (I): H 9.090 9.090 8.888 0.202 RESID 31 (G): N 113.156 113.156 113.691 -0.535 RESID 31 (G): C 175.093 175.093 174.771 0.322 RESID 31 (G): CA 44.070 44.070 43.901 0.169 RESID 31 (G): H 8.516 8.516 8.794 -0.278 RESID 32 (Q): N 120.338 120.338 117.461 2.877 RESID 32 (Q): HA 4.159 4.159 4.097 0.062 RESID 32 (Q): C 175.647 175.647 176.288 -0.641 RESID 32 (Q): CA 57.837 57.837 58.250 -0.413 RESID 32 (Q): CB 28.734 28.734 28.435 0.299 RESID 32 (Q): H 8.768 8.768 8.503 0.265 RESID 33 (D): N 118.307 118.307 119.672 -1.365 RESID 33 (D): HA 4.580 4.580 4.688 -0.108 RESID 33 (D): C 176.032 176.032 175.418 0.614 RESID 33 (D): CA 53.418 53.418 52.971 0.447 RESID 33 (D): CB 39.852 39.852 40.479 -0.627 RESID 33 (D): H 8.398 8.398 8.040 0.358 RESID 34 (S): N 111.037 111.037 113.733 -2.696 RESID 34 (S): HA 4.087 4.087 4.168 -0.081 RESID 34 (S): C 173.159 173.159 173.401 -0.242 RESID 34 (S): CA 60.368 60.368 59.047 1.321 RESID 34 (S): CB 62.204 62.204 61.829 0.375 RESID 34 (S): H 8.040 8.040 7.975 0.065 RESID 35 (S): N 117.267 117.267 115.177 2.090 RESID 35 (S): C 173.159 173.159 172.982 0.177 RESID 35 (S): CA 58.667 58.667 57.624 1.043 RESID 35 (S): CB 63.898 63.898 66.013 -2.115 RESID 35 (S): H 8.105 8.105 7.691 0.414 RESID 36 (E): N 121.678 121.678 123.151 -1.473 RESID 36 (E): HA 5.146 5.146 4.790 0.356 RESID 36 (E): C 174.881 174.881 176.515 -1.634 RESID 36 (E): CA 55.269 55.269 56.002 -0.733 RESID 36 (E): CB 32.437 32.437 30.834 1.603 RESID 36 (E): H 8.614 8.614 8.607 0.007 RESID 37 (I): N 124.257 124.257 127.153 -2.896 RESID 37 (I): HA 4.449 4.449 4.462 -0.013 RESID 37 (I): C 174.129 174.129 174.768 -0.639 RESID 37 (I): CA 60.106 60.106 60.724 -0.618 RESID 37 (I): CB 41.028 41.028 38.943 2.086 RESID 37 (I): H 8.707 8.707 9.097 -0.390 RESID 38 (H): N 125.315 125.315 126.269 -0.954 RESID 38 (H): C 174.347 174.347 175.345 -0.998 RESID 38 (H): CA 54.878 54.878 54.947 -0.069 RESID 38 (H): CB 32.199 32.199 31.772 0.427 RESID 38 (H): H 8.688 8.688 8.846 -0.158 RESID 39 (F): N 119.811 119.811 121.837 -2.026 RESID 39 (F): C 173.575 173.575 175.072 -1.497 RESID 39 (F): CA 57.129 57.129 58.236 -1.107 RESID 39 (F): CB 44.320 44.320 39.828 4.492 RESID 39 (F): H 9.123 9.123 8.014 1.109 RESID 40 (K): N 123.737 123.737 127.457 -3.720 RESID 40 (K): HA 5.320 5.320 4.075 1.245 RESID 40 (K): CA 55.551 55.551 56.581 -1.030 RESID 40 (K): CB 33.675 33.675 31.594 2.081 RESID 40 (K): H 8.787 8.787 7.668 1.119 RESID 41 (V): N 119.542 119.542 121.111 -1.569 RESID 41 (V): HA 4.986 4.986 4.819 0.167 RESID 41 (V): C 173.864 173.864 174.837 -0.973 RESID 41 (V): CA 58.689 58.689 59.334 -0.645 RESID 41 (V): CB 35.616 35.616 36.086 -0.470 RESID 41 (V): H 9.154 9.154 8.238 0.916 RESID 42 (K): N 122.112 122.112 120.267 1.845 RESID 42 (K): HA 4.580 4.580 4.465 0.115 RESID 42 (K): C 178.875 178.875 176.227 2.648 RESID 42 (K): CA 56.242 56.242 56.594 -0.352 RESID 42 (K): CB 33.043 33.043 33.118 -0.075 RESID 42 (K): H 8.596 8.596 8.323 0.273 RESID 43 (M): N 119.555 119.555 121.326 -1.771 RESID 43 (M): HA 4.145 4.145 4.478 -0.333 RESID 43 (M): C 176.131 176.131 176.392 -0.261 RESID 43 (M): CA 57.384 57.384 55.839 1.545 RESID 43 (M): CB 32.289 32.289 33.252 -0.962 RESID 43 (M): H 8.578 8.578 8.655 -0.077 RESID 44 (T): N 136.035 136.035 112.692 23.343 RESID 44 (T): HA 4.362 4.362 4.321 0.041 RESID 44 (T): C 174.057 174.057 175.259 -1.202 RESID 44 (T): CA 59.896 59.896 61.242 -1.346 RESID 44 (T): CB 68.760 68.760 69.565 -0.805 RESID 44 (T): H 7.011 7.011 8.141 -1.130 RESID 45 (T): N 120.731 120.731 114.048 6.683 RESID 45 (T): HA 4.188 4.188 4.037 0.151 RESID 45 (T): C 173.535 173.535 174.353 -0.818 RESID 45 (T): CA 63.158 63.158 61.167 1.991 RESID 45 (T): CB 69.690 69.690 69.748 -0.058 RESID 45 (T): H 7.266 7.266 8.269 -1.003 RESID 46 (H): N 125.685 125.685 118.509 7.176 RESID 46 (H): HA 4.798 4.798 4.353 0.445 RESID 46 (H): C 177.888 177.888 176.765 1.123 RESID 46 (H): CA 56.136 56.136 57.394 -1.258 RESID 46 (H): CB 29.550 29.550 30.203 -0.653 RESID 46 (H): H 8.797 8.797 8.463 0.334 RESID 47 (L): N 124.554 124.554 124.423 0.131 RESID 47 (L): HA 4.029 4.029 3.876 0.153 RESID 47 (L): C 176.800 176.800 178.291 -1.491 RESID 47 (L): CA 55.963 55.963 57.961 -1.998 RESID 47 (L): CB 40.936 40.936 41.451 -0.515 RESID 47 (L): H 9.372 9.372 8.495 0.877 RESID 48 (K): N 121.400 121.400 119.003 2.397 RESID 48 (K): HA 5.146 5.146 3.876 1.270 RESID 48 (K): C 176.418 176.418 178.943 -2.525 RESID 48 (K): CA 60.493 60.493 60.395 0.098 RESID 48 (K): CB 33.242 33.242 32.270 0.972 RESID 48 (K): H 8.599 8.599 8.661 -0.062 RESID 49 (K): N 114.215 114.215 119.051 -4.836 RESID 49 (K): HA 4.130 4.130 4.142 -0.012 RESID 49 (K): C 178.635 178.635 179.104 -0.469 RESID 49 (K): CA 58.454 58.454 59.089 -0.635 RESID 49 (K): CB 31.756 31.756 32.475 -0.719 RESID 49 (K): H 7.627 7.627 7.640 -0.013 RESID 50 (L): N 121.526 121.526 121.711 -0.185 RESID 50 (L): HA 3.695 3.695 4.100 -0.405 RESID 50 (L): C 177.117 177.117 178.162 -1.045 RESID 50 (L): CA 58.437 58.437 58.175 0.262 RESID 50 (L): CB 41.829 41.829 41.740 0.089 RESID 50 (L): H 6.790 6.790 8.300 -1.510 RESID 51 (K): N 118.154 118.154 119.655 -1.501 RESID 51 (K): HA 4.463 4.463 4.194 0.269 RESID 51 (K): C 178.273 178.273 178.891 -0.618 RESID 51 (K): CA 55.933 55.933 60.486 -4.553 RESID 51 (K): CB 30.924 30.924 32.476 -1.552 RESID 51 (K): H 7.588 7.588 8.681 -1.093 RESID 52 (E): N 117.546 117.546 119.254 -1.708 RESID 52 (E): HA 3.985 3.985 4.168 -0.183 RESID 52 (E): C 178.996 178.996 179.210 -0.214 RESID 52 (E): CA 59.648 59.648 59.481 0.167 RESID 52 (E): CB 29.985 29.985 29.737 0.248 RESID 52 (E): H 8.504 8.504 7.803 0.701 RESID 53 (S): N 115.472 115.472 117.201 -1.729 RESID 53 (S): HA 4.319 4.319 4.202 0.117 RESID 53 (S): C 176.755 176.755 177.107 -0.352 RESID 53 (S): CA 61.886 61.886 61.777 0.109 RESID 53 (S): CB 63.186 63.186 63.333 -0.146 RESID 53 (S): H 7.981 7.981 8.474 -0.493 RESID 54 (Y): N 122.429 122.429 121.743 0.686 RESID 54 (Y): HA 4.478 4.478 4.318 0.160 RESID 54 (Y): C 176.948 176.948 177.907 -0.959 RESID 54 (Y): CA 63.306 63.306 62.491 0.815 RESID 54 (Y): CB 38.584 38.584 38.615 -0.031 RESID 54 (Y): H 8.867 8.867 8.413 0.454 RESID 55 (C): N 117.318 117.318 118.619 -1.301 RESID 55 (C): HA 3.971 3.971 4.121 -0.150 RESID 55 (C): C 176.876 176.876 177.012 -0.136 RESID 55 (C): CA 65.025 65.025 63.004 2.021 RESID 55 (C): CB 33.852 33.852 25.968 7.884 RESID 55 (C): H 8.698 8.698 8.336 0.362 RESID 56 (Q): N 119.033 119.033 119.235 -0.202 RESID 56 (Q): HA 4.145 4.145 4.042 0.103 RESID 56 (Q): C 178.635 178.635 177.969 0.666 RESID 56 (Q): CA 58.669 58.669 58.307 0.361 RESID 56 (Q): CB 28.183 28.183 27.969 0.214 RESID 56 (Q): H 8.347 8.347 8.654 -0.307 RESID 57 (R): N 119.910 119.910 120.477 -0.567 RESID 57 (R): HA 4.058 4.058 4.081 -0.023 RESID 57 (R): C 177.912 177.912 178.223 -0.311 RESID 57 (R): CA 58.569 58.569 58.477 0.092 RESID 57 (R): CB 29.700 29.700 30.131 -0.431 RESID 57 (R): H 8.046 8.046 7.604 0.442 RESID 58 (Q): N 114.130 114.130 116.886 -2.756 RESID 58 (Q): HA 4.304 4.304 4.262 0.042 RESID 58 (Q): C 176.057 176.057 176.359 -0.302 RESID 58 (Q): CA 55.090 55.090 56.205 -1.115 RESID 58 (Q): CB 29.810 29.810 29.659 0.151 RESID 58 (Q): H 7.866 7.866 7.854 0.012 RESID 59 (G): N 109.643 109.643 107.618 2.025 RESID 59 (G): C 174.442 174.442 174.037 0.405 RESID 59 (G): CA 46.626 46.626 45.249 1.377 RESID 59 (G): H 7.976 7.976 7.906 0.070 RESID 60 (V): N 112.094 112.094 116.315 -4.221 RESID 60 (V): HA 4.957 4.957 4.684 0.273 RESID 60 (V): CA 57.494 57.494 58.018 -0.524 RESID 60 (V): CB 32.992 32.992 33.102 -0.110 RESID 60 (V): H 7.670 7.670 7.818 -0.148 RESID 61 (P): C 178.680 178.680 178.060 0.620 RESID 61 (P): CA 62.300 62.300 62.086 0.214 RESID 61 (P): CB 32.639 32.639 32.608 0.032 RESID 62 (M): N 124.414 124.414 115.713 8.701 RESID 62 (M): HA 4.797 4.797 4.175 0.622 RESID 62 (M): C 177.068 177.068 175.611 1.457 RESID 62 (M): CA 58.255 58.255 58.464 -0.209 RESID 62 (M): CB 32.639 32.639 32.318 0.321 RESID 62 (M): H 9.008 9.008 8.629 0.379 RESID 63 (N): N 113.031 113.031 115.904 -2.873 RESID 63 (N): HA 4.696 4.696 5.037 -0.341 RESID 63 (N): C 175.286 175.286 175.786 -0.500 RESID 63 (N): CA 53.809 53.809 53.035 0.773 RESID 63 (N): CB 37.227 37.227 38.702 -1.475 RESID 63 (N): H 8.451 8.451 8.226 0.225 RESID 64 (S): N 112.995 112.995 116.110 -3.115 RESID 64 (S): HA 4.522 4.522 4.420 0.102 RESID 64 (S): C 172.997 172.997 173.712 -0.715 RESID 64 (S): CA 59.459 59.459 61.044 -1.585 RESID 64 (S): CB 64.834 64.834 64.316 0.518 RESID 64 (S): H 7.970 7.970 8.052 -0.082 RESID 65 (L): N 120.891 120.891 118.588 2.303 RESID 65 (L): HA 5.130 5.130 5.284 -0.154 RESID 65 (L): C 175.213 175.213 175.025 0.188 RESID 65 (L): CA 53.583 53.583 53.676 -0.093 RESID 65 (L): CB 46.172 46.172 45.716 0.456 RESID 65 (L): H 7.341 7.341 7.259 0.082 RESID 66 (R): N 119.991 119.991 118.417 1.574 RESID 66 (R): HA 4.190 4.190 4.650 -0.460 RESID 66 (R): C 172.587 172.587 173.215 -0.628 RESID 66 (R): CA 54.557 54.557 54.715 -0.158 RESID 66 (R): CB 33.286 33.286 33.414 -0.128 RESID 66 (R): H 8.974 8.974 8.727 0.247 RESID 67 (F): N 122.487 122.487 118.192 4.295 RESID 67 (F): HA 4.957 4.957 5.472 -0.515 RESID 67 (F): C 173.744 173.744 175.049 -1.305 RESID 67 (F): CA 56.283 56.283 57.039 -0.756 RESID 67 (F): CB 40.709 40.709 41.723 -1.014 RESID 67 (F): H 8.928 8.928 8.541 0.387 RESID 68 (L): N 124.052 124.052 116.362 7.690 RESID 68 (L): HA 5.304 5.304 5.023 0.281 RESID 68 (L): C 175.526 175.526 174.229 1.297 RESID 68 (L): CA 53.728 53.728 54.017 -0.288 RESID 68 (L): CB 46.344 46.344 46.190 0.154 RESID 68 (L): H 9.751 9.751 8.902 0.849 RESID 69 (F): N 119.373 119.373 119.303 0.070 RESID 69 (F): HA 5.217 5.217 4.948 0.269 RESID 69 (F): C 174.539 174.539 174.557 -0.018 RESID 69 (F): CA 56.728 56.728 57.249 -0.521 RESID 69 (F): CB 41.792 41.792 42.349 -0.557 RESID 69 (F): H 9.031 9.031 8.679 0.352 RESID 70 (E): N 128.939 128.939 126.624 2.315 RESID 70 (E): HA 3.582 3.582 3.678 -0.096 RESID 70 (E): C 176.365 176.365 176.064 0.301 RESID 70 (E): CA 56.675 56.675 57.059 -0.384 RESID 70 (E): CB 26.910 26.910 27.373 -0.463 RESID 70 (E): H 9.409 9.409 9.371 0.038 RESID 71 (G): N 103.224 103.224 103.184 0.040 RESID 71 (G): C 173.141 173.141 174.415 -1.274 RESID 71 (G): CA 45.367 45.367 45.224 0.143 RESID 71 (G): H 8.854 8.854 8.654 0.200 RESID 72 (Q): N 120.527 120.527 119.849 0.678 RESID 72 (Q): HA 4.629 4.629 4.440 0.189 RESID 72 (Q): C 174.804 174.804 175.758 -0.954 RESID 72 (Q): CA 53.765 53.765 54.807 -1.042 RESID 72 (Q): CB 30.891 30.891 30.082 0.809 RESID 72 (Q): H 8.017 8.017 7.789 0.228 RESID 73 (R): N 125.113 125.113 121.015 4.098 RESID 73 (R): HA 4.392 4.392 4.222 0.170 RESID 73 (R): C 176.538 176.538 176.378 0.160 RESID 73 (R): CA 57.174 57.174 56.689 0.485 RESID 73 (R): CB 30.305 30.305 30.822 -0.517 RESID 73 (R): H 8.844 8.844 8.469 0.375 RESID 74 (I): N 126.660 126.660 117.853 8.807 RESID 74 (I): HA 4.537 4.537 4.498 0.039 RESID 74 (I): CA 61.150 61.150 59.371 1.779 RESID 74 (I): CB 39.121 39.121 40.110 -0.989 RESID 74 (I): H 8.992 8.992 8.571 0.421 RESID 75 (A): N 139.516 139.516 124.035 15.481 RESID 75 (A): C 177.623 177.623 178.816 -1.193 RESID 75 (A): CA 50.743 50.743 51.858 -1.115 RESID 75 (A): CB 18.447 18.447 19.596 -1.149 RESID 75 (A): H 10.936 10.936 8.501 2.436 RESID 76 (D): N 120.389 120.389 120.497 -0.108 RESID 76 (D): C 175.743 175.743 176.738 -0.995 RESID 76 (D): CA 57.088 57.088 56.249 0.839 RESID 76 (D): CB 40.148 40.148 41.026 -0.878 RESID 76 (D): H 8.775 8.775 8.810 -0.035 RESID 77 (N): N 109.444 109.444 116.597 -7.153 RESID 77 (N): HA 4.334 4.334 4.690 -0.356 RESID 77 (N): C 175.671 175.671 174.327 1.344 RESID 77 (N): CA 51.974 51.974 52.521 -0.547 RESID 77 (N): CB 37.342 37.342 38.794 -1.452 RESID 77 (N): H 7.784 7.784 8.297 -0.513 RESID 78 (H): N 119.768 119.768 120.956 -1.188 RESID 78 (H): HA 4.942 4.942 4.363 0.579 RESID 78 (H): C 175.189 175.189 173.978 1.211 RESID 78 (H): CA 56.682 56.682 57.563 -0.881 RESID 78 (H): CB 33.541 33.541 30.041 3.500 RESID 78 (H): H 7.224 7.224 7.597 -0.373 RESID 79 (T): N 108.230 108.230 121.323 -13.093 RESID 79 (T): HA 5.261 5.261 4.602 0.659 RESID 79 (T): CA 58.745 58.745 57.329 1.416 RESID 79 (T): CB 69.771 69.771 70.436 -0.665 RESID 79 (T): H 7.336 7.336 7.763 -0.427 RESID 80 (P): C 178.056 178.056 177.955 0.101 RESID 80 (P): CA 65.739 65.739 64.301 1.438 RESID 80 (P): CB 32.701 32.701 31.821 0.880 RESID 81 (K): N 115.265 115.265 118.738 -3.473 RESID 81 (K): HA 3.958 3.958 4.020 -0.062 RESID 81 (K): C 178.900 178.900 178.297 0.603 RESID 81 (K): CA 58.810 58.810 58.684 0.126 RESID 81 (K): CB 32.882 32.882 31.973 0.909 RESID 81 (K): H 8.116 8.116 7.573 0.543 RESID 82 (E): N 120.751 120.751 117.044 3.707 RESID 82 (E): HA 3.969 3.969 4.252 -0.283 RESID 82 (E): C 178.153 178.153 178.071 0.082 RESID 82 (E): CA 58.888 58.888 57.714 1.174 RESID 82 (E): CB 30.285 30.285 30.157 0.128 RESID 82 (E): H 8.011 8.011 7.649 0.362 RESID 83 (L): N 114.989 114.989 117.602 -2.613 RESID 83 (L): HA 4.233 4.233 4.447 -0.214 RESID 83 (L): C 176.322 176.322 177.695 -1.373 RESID 83 (L): CA 54.682 54.682 54.982 -0.300 RESID 83 (L): CB 42.442 42.442 42.789 -0.347 RESID 83 (L): H 7.529 7.529 7.338 0.191 RESID 84 (G): N 107.997 107.997 108.351 -0.354 RESID 84 (G): C 174.972 174.972 175.275 -0.303 RESID 84 (G): CA 46.370 46.370 46.094 0.276 RESID 84 (G): H 7.698 7.698 8.144 -0.446 RESID 85 (M): N 117.521 117.521 116.415 1.106 RESID 85 (M): HA 4.204 4.204 4.223 -0.019 RESID 85 (M): C 174.089 174.089 175.809 -1.720 RESID 85 (M): CA 56.804 56.804 55.642 1.162 RESID 85 (M): CB 34.800 34.800 32.500 2.300 RESID 85 (M): H 7.670 7.670 8.024 -0.354 RESID 86 (E): N 120.820 120.820 114.617 6.203 RESID 86 (E): HA 4.450 4.450 3.979 0.471 RESID 86 (E): C 175.089 175.089 175.481 -0.392 RESID 86 (E): CA 56.478 56.478 56.242 0.235 RESID 86 (E): CB 26.307 26.307 29.514 -3.207 RESID 86 (E): H 9.353 9.353 7.830 1.523 RESID 87 (E): N 119.175 119.175 119.697 -0.522 RESID 87 (E): HA 4.305 4.305 4.055 0.250 RESID 87 (E): C 177.093 177.093 176.695 0.398 RESID 87 (E): CA 58.608 58.608 56.969 1.639 RESID 87 (E): CB 29.985 29.985 30.085 -0.100 RESID 87 (E): H 8.364 8.364 8.469 -0.105 RESID 88 (E): N 118.716 118.716 115.938 2.778 RESID 88 (E): HA 3.726 3.726 3.790 -0.064 RESID 88 (E): C 174.659 174.659 175.474 -0.815 RESID 88 (E): CA 58.700 58.700 57.595 1.105 RESID 88 (E): CB 26.683 26.683 28.937 -2.254 RESID 88 (E): H 9.388 9.388 8.691 0.697 RESID 89 (D): N 120.183 120.183 119.383 0.800 RESID 89 (D): HA 4.914 4.914 4.487 0.427 RESID 89 (D): C 174.057 174.057 175.693 -1.636 RESID 89 (D): CA 55.486 55.486 55.248 0.238 RESID 89 (D): CB 42.106 42.106 42.163 -0.058 RESID 89 (D): H 8.194 8.194 7.352 0.842 RESID 90 (V): N 116.478 116.478 123.720 -7.242 RESID 90 (V): HA 4.957 4.957 5.009 -0.052 RESID 90 (V): C 175.623 175.623 175.473 0.150 RESID 90 (V): CA 61.447 61.447 61.202 0.245 RESID 90 (V): CB 34.964 34.964 33.711 1.253 RESID 90 (V): H 8.207 8.207 8.326 -0.119 RESID 91 (I): N 127.324 127.324 126.624 0.700 RESID 91 (I): HA 4.826 4.826 4.630 0.196 RESID 91 (I): C 174.466 174.466 173.628 0.838 RESID 91 (I): CA 59.582 59.582 59.881 -0.299 RESID 91 (I): CB 40.923 40.923 42.126 -1.203 RESID 91 (I): H 9.207 9.207 8.181 1.026 RESID 92 (E): N 125.726 125.726 122.839 2.887 RESID 92 (E): HA 4.870 4.870 5.396 -0.526 RESID 92 (E): C 174.828 174.828 175.172 -0.344 RESID 92 (E): CA 55.061 55.061 54.197 0.864 RESID 92 (E): CB 33.312 33.312 34.470 -1.158 RESID 92 (E): H 8.900 8.900 8.594 0.306 RESID 93 (V): N 119.646 119.646 116.436 3.210 RESID 93 (V): HA 4.219 4.219 4.947 -0.728 RESID 93 (V): C 174.525 174.525 174.352 0.173 RESID 93 (V): CA 59.492 59.492 59.219 0.273 RESID 93 (V): CB 33.989 33.989 34.856 -0.867 RESID 93 (V): H 7.828 7.828 8.104 -0.276 RESID 94 (Y): N 124.262 124.262 121.257 3.005 RESID 94 (Y): HA 5.188 5.188 4.709 0.479 RESID 94 (Y): C 174.129 174.129 173.277 0.852 RESID 94 (Y): CA 56.020 56.020 57.508 -1.488 RESID 94 (Y): CB 42.456 42.456 42.735 -0.279 RESID 94 (Y): H 8.597 8.597 8.742 -0.145 RESID 95 (Q): N 120.886 120.886 126.699 -5.813 RESID 95 (Q): HA 4.580 4.580 4.651 -0.071 RESID 95 (Q): C 176.105 176.105 174.984 1.121 RESID 95 (Q): CA 56.020 56.020 54.022 1.998 RESID 95 (Q): CB 29.442 29.442 30.971 -1.529 RESID 95 (Q): H 8.728 8.728 7.936 0.792 RESID 96 (E): N 124.981 124.981 125.333 -0.352 RESID 96 (E): HA 4.363 4.363 4.537 -0.174 RESID 96 (E): C 175.936 175.936 177.958 -2.022 RESID 96 (E): CA 56.139 56.139 55.709 0.430 RESID 96 (E): CB 30.438 30.438 30.838 -0.400 RESID 96 (E): H 8.479 8.479 8.923 -0.444 RESID 97 (Q): N 122.487 122.487 120.058 2.429 RESID 97 (Q): HA 4.465 4.465 4.032 0.433 RESID 97 (Q): C 175.792 175.792 177.972 -2.180 RESID 97 (Q): CA 55.806 55.806 59.506 -3.700 RESID 97 (Q): CB 29.422 29.422 28.446 0.976 RESID 97 (Q): H 8.796 8.796 8.887 -0.091 RESID 98 (T): N 115.543 115.543 108.845 6.698 RESID 98 (T): HA 4.363 4.363 4.101 0.262 RESID 98 (T): C 174.852 174.852 175.539 -0.687 RESID 98 (T): CA 62.051 62.051 63.633 -1.582 RESID 98 (T): CB 69.812 69.812 68.500 1.312 RESID 98 (T): H 8.364 8.364 8.019 0.345 RESID 99 (G): N 111.338 111.338 109.077 2.261 RESID 99 (G): C 174.274 174.274 175.143 -0.869 RESID 99 (G): CA 45.486 45.486 44.523 0.963 RESID 99 (G): H 8.562 8.562 7.714 0.848 N HA C CA CB H RESID 6 (D): 0.895 0.230 1.073 0.127 1.067 0.020 RESID 7 (Q): 0.529 0.122 -0.022 -1.005 -0.008 0.045 RESID 8 (E): -3.679 -0.232 0.307 0.788 -1.454 0.065 RESID 9 (A): 2.963 0.241 -0.191 -0.510 1.308 -0.517 RESID 10 (K): 3.516 0.478 ----- -4.045 0.585 0.162 RESID 11 (P): ----- ----- -0.553 -0.722 0.233 ----- RESID 12 (S): 3.538 0.475 0.752 -2.382 1.590 -0.442 RESID 13 (T): -1.544 -0.113 0.749 0.376 0.486 0.776 RESID 14 (E): 1.344 0.310 0.109 -0.711 1.076 -0.506 RESID 15 (D): 4.159 -0.029 0.339 0.610 -0.004 0.272 RESID 16 (L): 1.395 0.011 0.897 -0.687 -0.208 0.753 RESID 17 (G): -4.447 ----- -0.455 1.056 ----- 0.518 RESID 18 (D): 1.257 0.000 -0.715 -0.249 0.337 -0.308 RESID 19 (K): 4.912 0.398 0.133 -0.627 2.412 -0.080 RESID 20 (K): 5.465 0.205 -0.675 -1.262 -0.301 0.292 RESID 21 (E): 1.987 -0.084 0.324 0.568 -0.566 0.341 RESID 22 (G): 0.707 ----- -0.306 0.268 ----- 0.444 RESID 23 (E): 0.140 -0.191 -1.191 0.432 0.155 -0.415 RESID 24 (Y): 3.956 0.117 2.026 1.397 1.622 -0.109 RESID 25 (I): -5.758 0.488 -1.322 -0.211 0.485 0.365 RESID 26 (K): -3.233 0.308 -0.496 -1.457 0.963 0.203 RESID 27 (L): 0.611 ----- 0.388 -0.436 0.478 1.064 RESID 28 (K): 0.432 ----- -1.797 -0.659 2.620 0.114 RESID 29 (V): 0.118 0.751 0.255 -1.657 -0.078 0.935 RESID 30 (I): -0.334 0.532 -0.698 -1.176 2.160 0.202 RESID 31 (G): -0.535 ----- 0.322 0.169 ----- -0.278 RESID 32 (Q): 2.877 0.062 -0.641 -0.413 0.299 0.265 RESID 33 (D): -1.365 -0.108 0.614 0.447 -0.627 0.358 RESID 34 (S): -2.696 -0.081 -0.242 1.321 0.375 0.065 RESID 35 (S): 2.090 ----- 0.177 1.043 -2.115 0.414 RESID 36 (E): -1.473 0.356 -1.634 -0.733 1.603 0.007 RESID 37 (I): -2.896 -0.013 -0.639 -0.618 2.086 -0.390 RESID 38 (H): -0.954 ----- -0.998 -0.069 0.427 -0.158 RESID 39 (F): -2.026 ----- -1.497 -1.107 4.492 1.109 RESID 40 (K): -3.720 1.245 ----- -1.030 2.081 1.119 RESID 41 (V): -1.569 0.167 -0.973 -0.645 -0.470 0.916 RESID 42 (K): 1.845 0.115 2.648 -0.352 -0.075 0.273 RESID 43 (M): -1.771 -0.333 -0.261 1.545 -0.962 -0.077 RESID 44 (T): 23.343 0.041 -1.202 -1.346 -0.805 -1.130 RESID 45 (T): 6.683 0.151 -0.818 1.991 -0.058 -1.003 RESID 46 (H): 7.176 0.445 1.123 -1.258 -0.653 0.334 RESID 47 (L): 0.131 0.153 -1.491 -1.998 -0.515 0.877 RESID 48 (K): 2.397 1.270 -2.525 0.098 0.972 -0.062 RESID 49 (K): -4.836 -0.012 -0.469 -0.635 -0.719 -0.013 RESID 50 (L): -0.185 -0.405 -1.045 0.262 0.089 -1.510 RESID 51 (K): -1.501 0.269 -0.618 -4.553 -1.552 -1.093 RESID 52 (E): -1.708 -0.183 -0.214 0.167 0.248 0.701 RESID 53 (S): -1.729 0.117 -0.352 0.109 -0.146 -0.493 RESID 54 (Y): 0.686 0.160 -0.959 0.815 -0.031 0.454 RESID 55 (C): -1.301 -0.150 -0.136 2.021 7.884 0.362 RESID 56 (Q): -0.202 0.103 0.666 0.361 0.214 -0.307 RESID 57 (R): -0.567 -0.023 -0.311 0.092 -0.431 0.442 RESID 58 (Q): -2.756 0.042 -0.302 -1.115 0.151 0.012 RESID 59 (G): 2.025 ----- 0.405 1.377 ----- 0.070 RESID 60 (V): -4.221 0.273 ----- -0.524 -0.110 -0.148 RESID 61 (P): ----- ----- 0.620 0.214 0.032 ----- RESID 62 (M): 8.701 0.622 1.457 -0.209 0.321 0.379 RESID 63 (N): -2.873 -0.341 -0.500 0.773 -1.475 0.225 RESID 64 (S): -3.115 0.102 -0.715 -1.585 0.518 -0.082 RESID 65 (L): 2.303 -0.154 0.188 -0.093 0.456 0.082 RESID 66 (R): 1.574 -0.460 -0.628 -0.158 -0.128 0.247 RESID 67 (F): 4.295 -0.515 -1.305 -0.756 -1.014 0.387 RESID 68 (L): 7.690 0.281 1.297 -0.288 0.154 0.849 RESID 69 (F): 0.070 0.269 -0.018 -0.521 -0.557 0.352 RESID 70 (E): 2.315 -0.096 0.301 -0.384 -0.463 0.038 RESID 71 (G): 0.040 ----- -1.274 0.143 ----- 0.200 RESID 72 (Q): 0.678 0.189 -0.954 -1.042 0.809 0.228 RESID 73 (R): 4.098 0.170 0.160 0.485 -0.517 0.375 RESID 74 (I): 8.807 0.039 ----- 1.779 -0.989 0.421 RESID 75 (A): 15.481 ----- -1.193 -1.115 -1.149 2.436 RESID 76 (D): -0.108 ----- -0.995 0.839 -0.878 -0.035 RESID 77 (N): -7.153 -0.356 1.344 -0.547 -1.452 -0.513 RESID 78 (H): -1.188 0.579 1.211 -0.881 3.500 -0.373 RESID 79 (T): -13.093 0.659 ----- 1.416 -0.665 -0.427 RESID 80 (P): ----- ----- 0.101 1.438 0.880 ----- RESID 81 (K): -3.473 -0.062 0.603 0.126 0.909 0.543 RESID 82 (E): 3.707 -0.283 0.082 1.174 0.128 0.362 RESID 83 (L): -2.613 -0.214 -1.373 -0.300 -0.347 0.191 RESID 84 (G): -0.354 ----- -0.303 0.276 ----- -0.446 RESID 85 (M): 1.106 -0.019 -1.720 1.162 2.300 -0.354 RESID 86 (E): 6.203 0.471 -0.392 0.235 -3.207 1.523 RESID 87 (E): -0.522 0.250 0.398 1.639 -0.100 -0.105 RESID 88 (E): 2.778 -0.064 -0.815 1.105 -2.254 0.697 RESID 89 (D): 0.800 0.427 -1.636 0.238 -0.058 0.842 RESID 90 (V): -7.242 -0.052 0.150 0.245 1.253 -0.119 RESID 91 (I): 0.700 0.196 0.838 -0.299 -1.203 1.026 RESID 92 (E): 2.887 -0.526 -0.344 0.864 -1.158 0.306 RESID 93 (V): 3.210 -0.728 0.173 0.273 -0.867 -0.276 RESID 94 (Y): 3.005 0.479 0.852 -1.488 -0.279 -0.145 RESID 95 (Q): -5.813 -0.071 1.121 1.998 -1.529 0.792 RESID 96 (E): -0.352 -0.174 -2.022 0.430 -0.400 -0.444 RESID 97 (Q): 2.429 0.433 -2.180 -3.700 0.976 -0.091 RESID 98 (T): 6.698 0.262 -0.687 -1.582 1.312 0.345 RESID 99 (G): 2.261 ----- -0.869 0.963 ----- 0.848 DATA CS_STAT_INFO N RMS: 4.638 ppm Count: 92 Average Difference: -0.789 +/- 4.595 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 92 Average Difference: -0.116 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.976 ppm Count: 90 Average Difference: 0.227 +/- 0.955 ppm DATA CS_STAT_INFO CA RMS: 1.198 ppm Count: 95 Average Difference: 0.142 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 1.480 ppm Count: 88 Average Difference: -0.224 +/- 1.472 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 92 Average Difference: -0.167 +/- 0.576 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.253 116.253 115.188 1.065 RESID 5 (S): HA 4.435 4.435 4.360 0.075 RESID 5 (S): C 175.527 175.527 174.415 1.112 RESID 5 (S): CA 58.538 58.538 59.353 -0.815 RESID 5 (S): CB 63.767 63.767 63.505 0.262 RESID 5 (S): H 8.339 8.339 8.368 -0.029 RESID 6 (D): N 122.167 122.167 121.177 0.990 RESID 6 (D): HA 4.609 4.609 4.749 -0.140 RESID 6 (D): C 175.984 175.984 174.629 1.355 RESID 6 (D): CA 54.709 54.709 53.313 1.395 RESID 6 (D): CB 40.938 40.938 40.202 0.736 RESID 6 (D): H 8.374 8.374 8.155 0.219 RESID 7 (Q): N 119.425 119.425 122.416 -2.991 RESID 7 (Q): HA 4.333 4.333 4.596 -0.263 RESID 7 (Q): C 175.647 175.647 174.535 1.112 RESID 7 (Q): CA 56.030 56.030 54.839 1.191 RESID 7 (Q): CB 29.352 29.352 30.251 -0.899 RESID 7 (Q): H 8.246 8.246 8.003 0.243 RESID 8 (E): N 121.318 121.318 119.187 2.131 RESID 8 (E): HA 4.260 4.260 4.280 -0.020 RESID 8 (E): C 175.671 175.671 176.692 -1.021 RESID 8 (E): CA 56.413 56.413 56.726 -0.313 RESID 8 (E): CB 30.257 30.257 29.858 0.399 RESID 8 (E): H 8.292 8.292 8.650 -0.358 RESID 9 (A): N 125.112 125.112 123.889 1.223 RESID 9 (A): HA 4.304 4.304 4.307 -0.003 RESID 9 (A): C 176.900 176.900 176.545 0.355 RESID 9 (A): CA 52.340 52.340 51.987 0.353 RESID 9 (A): CB 19.157 19.157 19.585 -0.429 RESID 9 (A): H 8.256 8.256 7.634 0.622 RESID 10 (K): N 122.022 122.022 121.916 0.106 RESID 10 (K): HA 4.624 4.624 4.387 0.237 RESID 10 (K): CA 54.024 54.024 54.919 -0.895 RESID 10 (K): CB 32.507 32.507 32.143 0.364 RESID 10 (K): H 8.304 8.304 8.263 0.041 RESID 11 (P): C 176.611 176.611 176.654 -0.043 RESID 11 (P): CA 62.980 62.980 62.911 0.069 RESID 11 (P): CB 32.158 32.158 32.386 -0.228 RESID 12 (S): N 116.675 116.675 114.815 1.860 RESID 12 (S): HA 4.508 4.508 4.283 0.225 RESID 12 (S): C 174.635 174.635 174.719 -0.084 RESID 12 (S): CA 58.109 58.109 59.377 -1.268 RESID 12 (S): CB 63.719 63.719 63.259 0.460 RESID 12 (S): H 8.597 8.597 8.441 0.156 RESID 13 (T): N 115.633 115.633 115.902 -0.269 RESID 13 (T): HA 4.362 4.362 4.353 0.009 RESID 13 (T): C 174.250 174.250 174.053 0.197 RESID 13 (T): CA 61.927 61.927 61.842 0.085 RESID 13 (T): CB 69.536 69.536 69.524 0.012 RESID 13 (T): H 8.257 8.257 7.551 0.706 RESID 14 (E): N 122.868 122.868 122.354 0.514 RESID 14 (E): HA 4.275 4.275 4.246 0.029 RESID 14 (E): C 175.478 175.478 176.489 -1.011 RESID 14 (E): CA 56.605 56.605 56.385 0.220 RESID 14 (E): CB 30.353 30.353 30.493 -0.140 RESID 14 (E): H 8.390 8.390 8.326 0.064 RESID 15 (D): N 121.875 121.875 121.316 0.559 RESID 15 (D): HA 4.638 4.638 4.494 0.144 RESID 15 (D): C 175.936 175.936 176.289 -0.353 RESID 15 (D): CA 54.153 54.153 54.279 -0.126 RESID 15 (D): CB 41.206 41.206 41.175 0.032 RESID 15 (D): H 8.420 8.420 8.383 0.037 RESID 16 (L): N 123.427 123.427 126.844 -3.417 RESID 16 (L): HA 4.348 4.348 4.348 -0.000 RESID 16 (L): C 177.791 177.791 177.448 0.343 RESID 16 (L): CA 55.211 55.211 55.601 -0.390 RESID 16 (L): CB 42.115 42.115 42.981 -0.866 RESID 16 (L): H 8.386 8.386 8.333 0.053 RESID 17 (G): N 108.798 108.798 112.662 -3.864 RESID 17 (G): C 173.623 173.623 174.419 -0.796 RESID 17 (G): CA 45.514 45.514 45.139 0.375 RESID 17 (G): H 8.478 8.478 8.577 -0.099 RESID 18 (D): N 120.345 120.345 120.131 0.214 RESID 18 (D): HA 4.406 4.406 4.248 0.158 RESID 18 (D): C 176.057 176.057 176.233 -0.176 RESID 18 (D): CA 54.292 54.292 56.138 -1.846 RESID 18 (D): CB 41.126 41.126 40.203 0.923 RESID 18 (D): H 8.238 8.238 8.247 -0.009 RESID 19 (K): N 121.168 121.168 116.337 4.831 RESID 19 (K): HA 4.347 4.347 3.887 0.460 RESID 19 (K): C 176.370 176.370 175.594 0.776 RESID 19 (K): CA 56.264 56.264 57.171 -0.907 RESID 19 (K): CB 32.487 32.487 30.934 1.553 RESID 19 (K): H 8.310 8.310 8.334 -0.024 RESID 20 (K): N 122.016 122.016 118.707 3.309 RESID 20 (K): HA 4.319 4.319 4.403 -0.084 RESID 20 (K): C 176.394 176.394 175.887 0.507 RESID 20 (K): CA 56.418 56.418 56.532 -0.114 RESID 20 (K): CB 32.520 32.520 34.475 -1.955 RESID 20 (K): H 8.374 8.374 8.520 -0.146 RESID 21 (E): N 121.742 121.742 120.000 1.742 RESID 21 (E): HA 4.319 4.319 4.122 0.197 RESID 21 (E): C 176.514 176.514 176.927 -0.413 RESID 21 (E): CA 56.828 56.828 57.747 -0.919 RESID 21 (E): CB 30.076 30.076 30.197 -0.121 RESID 21 (E): H 8.504 8.504 8.406 0.098 RESID 22 (G): N 109.504 109.504 111.454 -1.950 RESID 22 (G): C 173.069 173.069 174.548 -1.479 RESID 22 (G): CA 45.249 45.249 44.733 0.516 RESID 22 (G): H 8.457 8.457 7.976 0.481 RESID 23 (E): N 119.664 119.664 119.296 0.368 RESID 23 (E): HA 4.261 4.261 4.086 0.175 RESID 23 (E): C 173.912 173.912 176.604 -2.692 RESID 23 (E): CA 56.669 56.669 57.325 -0.656 RESID 23 (E): CB 30.833 30.833 30.210 0.623 RESID 23 (E): H 8.262 8.262 7.797 0.465 RESID 24 (Y): N 119.210 119.210 115.637 3.573 RESID 24 (Y): HA 5.117 5.117 4.856 0.261 RESID 24 (Y): C 175.310 175.310 174.962 0.348 RESID 24 (Y): CA 57.383 57.383 56.463 0.920 RESID 24 (Y): CB 41.585 41.585 38.992 2.593 RESID 24 (Y): H 8.355 8.355 6.948 1.407 RESID 25 (I): N 116.730 116.730 120.270 -3.540 RESID 25 (I): HA 4.827 4.827 4.604 0.223 RESID 25 (I): C 173.060 173.060 174.767 -1.707 RESID 25 (I): CA 59.604 59.604 59.993 -0.389 RESID 25 (I): CB 42.839 42.839 42.320 0.519 RESID 25 (I): H 9.202 9.202 8.884 0.318 RESID 26 (K): N 123.966 123.966 129.318 -5.352 RESID 26 (K): HA 4.696 4.696 4.618 0.078 RESID 26 (K): C 175.118 175.118 174.941 0.177 RESID 26 (K): CA 55.041 55.041 56.121 -1.080 RESID 26 (K): CB 33.756 33.756 32.918 0.838 RESID 26 (K): H 8.622 8.622 8.835 -0.213 RESID 27 (L): N 124.075 124.075 126.919 -2.844 RESID 27 (L): C 175.478 175.478 175.254 0.224 RESID 27 (L): CA 52.900 52.900 53.565 -0.665 RESID 27 (L): CB 46.626 46.626 45.217 1.409 RESID 27 (L): H 8.987 8.987 8.819 0.168 RESID 28 (K): N 120.606 120.606 126.639 -6.033 RESID 28 (K): C 173.695 173.695 175.809 -2.114 RESID 28 (K): CA 54.972 54.972 56.769 -1.797 RESID 28 (K): CB 34.937 34.937 32.985 1.952 RESID 28 (K): H 8.657 8.657 8.187 0.470 RESID 29 (V): N 123.987 123.987 124.861 -0.874 RESID 29 (V): HA 5.088 5.088 4.837 0.251 RESID 29 (V): C 175.695 175.695 174.613 1.082 RESID 29 (V): CA 61.182 61.182 60.852 0.330 RESID 29 (V): CB 32.339 32.339 34.922 -2.583 RESID 29 (V): H 9.149 9.149 8.661 0.488 RESID 30 (I): N 127.926 127.926 126.481 1.445 RESID 30 (I): HA 5.030 5.030 5.082 -0.052 RESID 30 (I): C 175.551 175.551 175.960 -0.409 RESID 30 (I): CA 59.870 59.870 59.660 0.210 RESID 30 (I): CB 39.820 39.820 39.731 0.089 RESID 30 (I): H 9.090 9.090 8.901 0.189 RESID 31 (G): N 113.156 113.156 112.475 0.681 RESID 31 (G): C 175.093 175.093 175.078 0.015 RESID 31 (G): CA 44.070 44.070 43.993 0.077 RESID 31 (G): H 8.516 8.516 8.353 0.163 RESID 32 (Q): N 120.338 120.338 119.752 0.586 RESID 32 (Q): HA 4.159 4.159 3.807 0.352 RESID 32 (Q): C 175.647 175.647 177.849 -2.202 RESID 32 (Q): CA 57.837 57.837 58.702 -0.865 RESID 32 (Q): CB 28.734 28.734 28.480 0.254 RESID 32 (Q): H 8.768 8.768 8.776 -0.008 RESID 33 (D): N 118.307 118.307 117.361 0.946 RESID 33 (D): HA 4.580 4.580 4.497 0.083 RESID 33 (D): C 176.032 176.032 175.713 0.319 RESID 33 (D): CA 53.418 53.418 54.939 -1.521 RESID 33 (D): CB 39.852 39.852 40.283 -0.431 RESID 33 (D): H 8.398 8.398 8.604 -0.206 RESID 34 (S): N 111.037 111.037 112.001 -0.964 RESID 34 (S): HA 4.087 4.087 4.159 -0.072 RESID 34 (S): C 173.159 173.159 172.972 0.187 RESID 34 (S): CA 60.368 60.368 59.223 1.145 RESID 34 (S): CB 62.204 62.204 62.319 -0.115 RESID 34 (S): H 8.040 8.040 7.928 0.112 RESID 35 (S): N 117.267 117.267 116.033 1.234 RESID 35 (S): C 173.159 173.159 173.654 -0.495 RESID 35 (S): CA 58.667 58.667 58.145 0.521 RESID 35 (S): CB 63.898 63.898 63.950 -0.052 RESID 35 (S): H 8.105 8.105 7.997 0.108 RESID 36 (E): N 121.678 121.678 126.689 -5.011 RESID 36 (E): HA 5.146 5.146 4.705 0.441 RESID 36 (E): C 174.881 174.881 175.792 -0.911 RESID 36 (E): CA 55.269 55.269 55.872 -0.603 RESID 36 (E): CB 32.437 32.437 30.392 2.045 RESID 36 (E): H 8.614 8.614 8.767 -0.153 RESID 37 (I): N 124.257 124.257 128.167 -3.910 RESID 37 (I): HA 4.449 4.449 4.641 -0.192 RESID 37 (I): C 174.129 174.129 174.234 -0.105 RESID 37 (I): CA 60.106 60.106 60.791 -0.685 RESID 37 (I): CB 41.028 41.028 39.875 1.153 RESID 37 (I): H 8.707 8.707 8.552 0.155 RESID 38 (H): N 125.315 125.315 123.596 1.719 RESID 38 (H): C 174.347 174.347 173.521 0.826 RESID 38 (H): CA 54.878 54.878 54.346 0.531 RESID 38 (H): CB 32.199 32.199 32.812 -0.613 RESID 38 (H): H 8.688 8.688 8.747 -0.059 RESID 39 (F): N 119.811 119.811 119.566 0.245 RESID 39 (F): C 173.575 173.575 174.411 -0.836 RESID 39 (F): CA 57.129 57.129 57.368 -0.239 RESID 39 (F): CB 44.320 44.320 43.560 0.760 RESID 39 (F): H 9.123 9.123 8.686 0.437 RESID 40 (K): N 123.737 123.737 125.513 -1.776 RESID 40 (K): HA 5.320 5.320 4.377 0.943 RESID 40 (K): CA 55.551 55.551 56.464 -0.913 RESID 40 (K): CB 33.675 33.675 31.240 2.435 RESID 40 (K): H 8.787 8.787 7.582 1.205 RESID 41 (V): N 119.542 119.542 119.223 0.319 RESID 41 (V): HA 4.986 4.986 4.753 0.233 RESID 41 (V): C 173.864 173.864 174.720 -0.856 RESID 41 (V): CA 58.689 58.689 59.333 -0.644 RESID 41 (V): CB 35.616 35.616 35.508 0.108 RESID 41 (V): H 9.154 9.154 8.026 1.128 RESID 42 (K): N 122.112 122.112 123.591 -1.479 RESID 42 (K): HA 4.580 4.580 4.329 0.251 RESID 42 (K): C 178.875 178.875 176.362 2.513 RESID 42 (K): CA 56.242 56.242 56.733 -0.491 RESID 42 (K): CB 33.043 33.043 33.134 -0.091 RESID 42 (K): H 8.596 8.596 8.573 0.023 RESID 43 (M): N 119.555 119.555 127.413 -7.858 RESID 43 (M): HA 4.145 4.145 4.530 -0.385 RESID 43 (M): C 176.131 176.131 175.500 0.631 RESID 43 (M): CA 57.384 57.384 54.606 2.777 RESID 43 (M): CB 32.289 32.289 31.525 0.764 RESID 43 (M): H 8.578 8.578 8.681 -0.103 RESID 44 (T): N 136.035 136.035 115.205 20.830 RESID 44 (T): HA 4.362 4.362 4.523 -0.161 RESID 44 (T): C 174.057 174.057 174.900 -0.843 RESID 44 (T): CA 59.896 59.896 61.696 -1.800 RESID 44 (T): CB 68.760 68.760 70.102 -1.342 RESID 44 (T): H 7.011 7.011 8.507 -1.496 RESID 45 (T): N 120.731 120.731 115.468 5.263 RESID 45 (T): HA 4.188 4.188 4.553 -0.365 RESID 45 (T): C 173.535 173.535 173.891 -0.356 RESID 45 (T): CA 63.158 63.158 60.458 2.700 RESID 45 (T): CB 69.690 69.690 71.391 -1.702 RESID 45 (T): H 7.266 7.266 7.428 -0.162 RESID 46 (H): N 125.685 125.685 119.849 5.836 RESID 46 (H): HA 4.798 4.798 4.908 -0.110 RESID 46 (H): C 177.888 177.888 176.572 1.316 RESID 46 (H): CA 56.136 56.136 56.138 -0.002 RESID 46 (H): CB 29.550 29.550 31.142 -1.592 RESID 46 (H): H 8.797 8.797 8.786 0.011 RESID 47 (L): N 124.554 124.554 123.599 0.955 RESID 47 (L): HA 4.029 4.029 4.152 -0.123 RESID 47 (L): C 176.800 176.800 178.284 -1.484 RESID 47 (L): CA 55.963 55.963 57.781 -1.818 RESID 47 (L): CB 40.936 40.936 41.700 -0.764 RESID 47 (L): H 9.372 9.372 8.556 0.816 RESID 48 (K): N 121.400 121.400 119.039 2.361 RESID 48 (K): HA 5.146 5.146 3.812 1.334 RESID 48 (K): C 176.418 176.418 178.791 -2.373 RESID 48 (K): CA 60.493 60.493 60.178 0.314 RESID 48 (K): CB 33.242 33.242 32.200 1.042 RESID 48 (K): H 8.599 8.599 8.457 0.142 RESID 49 (K): N 114.215 114.215 119.528 -5.313 RESID 49 (K): HA 4.130 4.130 4.169 -0.039 RESID 49 (K): C 178.635 178.635 178.487 0.148 RESID 49 (K): CA 58.454 58.454 58.141 0.313 RESID 49 (K): CB 31.756 31.756 31.979 -0.223 RESID 49 (K): H 7.627 7.627 7.592 0.035 RESID 50 (L): N 121.526 121.526 121.110 0.416 RESID 50 (L): HA 3.695 3.695 3.957 -0.262 RESID 50 (L): C 177.117 177.117 178.706 -1.589 RESID 50 (L): CA 58.437 58.437 58.518 -0.081 RESID 50 (L): CB 41.829 41.829 41.696 0.133 RESID 50 (L): H 6.790 6.790 8.278 -1.488 RESID 51 (K): N 118.154 118.154 119.039 -0.885 RESID 51 (K): HA 4.463 4.463 2.755 1.708 RESID 51 (K): C 178.273 178.273 178.121 0.152 RESID 51 (K): CA 55.933 55.933 59.434 -3.501 RESID 51 (K): CB 30.924 30.924 31.675 -0.751 RESID 51 (K): H 7.588 7.588 8.169 -0.581 RESID 52 (E): N 117.546 117.546 120.021 -2.475 RESID 52 (E): HA 3.985 3.985 4.020 -0.035 RESID 52 (E): C 178.996 178.996 178.914 0.082 RESID 52 (E): CA 59.648 59.648 59.440 0.208 RESID 52 (E): CB 29.985 29.985 29.596 0.389 RESID 52 (E): H 8.504 8.504 7.789 0.715 RESID 53 (S): N 115.472 115.472 115.670 -0.198 RESID 53 (S): HA 4.319 4.319 4.457 -0.139 RESID 53 (S): C 176.755 176.755 176.894 -0.139 RESID 53 (S): CA 61.886 61.886 61.527 0.359 RESID 53 (S): CB 63.186 63.186 62.976 0.210 RESID 53 (S): H 7.981 7.981 8.524 -0.543 RESID 54 (Y): N 122.429 122.429 123.503 -1.074 RESID 54 (Y): HA 4.478 4.478 4.265 0.213 RESID 54 (Y): C 176.948 176.948 177.424 -0.476 RESID 54 (Y): CA 63.306 63.306 62.441 0.865 RESID 54 (Y): CB 38.584 38.584 38.662 -0.078 RESID 54 (Y): H 8.867 8.867 8.111 0.756 RESID 55 (C): N 117.318 117.318 118.360 -1.042 RESID 55 (C): HA 3.971 3.971 4.294 -0.323 RESID 55 (C): C 176.876 176.876 177.168 -0.292 RESID 55 (C): CA 65.025 65.025 60.397 4.628 RESID 55 (C): CB 33.852 33.852 26.289 7.563 RESID 55 (C): H 8.698 8.698 8.291 0.407 RESID 56 (Q): N 119.033 119.033 120.910 -1.877 RESID 56 (Q): HA 4.145 4.145 3.976 0.169 RESID 56 (Q): C 178.635 178.635 178.660 -0.025 RESID 56 (Q): CA 58.669 58.669 58.640 0.029 RESID 56 (Q): CB 28.183 28.183 28.427 -0.244 RESID 56 (Q): H 8.347 8.347 8.436 -0.089 RESID 57 (R): N 119.910 119.910 119.770 0.140 RESID 57 (R): HA 4.058 4.058 4.036 0.022 RESID 57 (R): C 177.912 177.912 178.487 -0.575 RESID 57 (R): CA 58.569 58.569 58.489 0.080 RESID 57 (R): CB 29.700 29.700 30.158 -0.458 RESID 57 (R): H 8.046 8.046 7.722 0.324 RESID 58 (Q): N 114.130 114.130 115.796 -1.666 RESID 58 (Q): HA 4.304 4.304 4.287 0.017 RESID 58 (Q): C 176.057 176.057 176.631 -0.574 RESID 58 (Q): CA 55.090 55.090 56.232 -1.142 RESID 58 (Q): CB 29.810 29.810 29.687 0.123 RESID 58 (Q): H 7.866 7.866 7.797 0.069 RESID 59 (G): N 109.643 109.643 108.187 1.456 RESID 59 (G): C 174.442 174.442 174.043 0.399 RESID 59 (G): CA 46.626 46.626 45.315 1.311 RESID 59 (G): H 7.976 7.976 7.916 0.060 RESID 60 (V): N 112.094 112.094 115.453 -3.359 RESID 60 (V): HA 4.957 4.957 4.800 0.157 RESID 60 (V): CA 57.494 57.494 58.507 -1.013 RESID 60 (V): CB 32.992 32.992 33.160 -0.168 RESID 60 (V): H 7.670 7.670 8.018 -0.348 RESID 61 (P): C 178.680 178.680 177.838 0.842 RESID 61 (P): CA 62.300 62.300 62.471 -0.172 RESID 61 (P): CB 32.639 32.639 32.905 -0.266 RESID 62 (M): N 124.414 124.414 118.009 6.405 RESID 62 (M): HA 4.797 4.797 4.201 0.596 RESID 62 (M): C 177.068 177.068 177.104 -0.036 RESID 62 (M): CA 58.255 58.255 59.069 -0.814 RESID 62 (M): CB 32.639 32.639 31.788 0.851 RESID 62 (M): H 9.008 9.008 8.715 0.293 RESID 63 (N): N 113.031 113.031 117.942 -4.911 RESID 63 (N): HA 4.696 4.696 4.526 0.170 RESID 63 (N): C 175.286 175.286 175.999 -0.713 RESID 63 (N): CA 53.809 53.809 55.290 -1.481 RESID 63 (N): CB 37.227 37.227 37.794 -0.567 RESID 63 (N): H 8.451 8.451 8.565 -0.114 RESID 64 (S): N 112.995 112.995 114.559 -1.564 RESID 64 (S): HA 4.522 4.522 4.466 0.056 RESID 64 (S): C 172.997 172.997 173.609 -0.612 RESID 64 (S): CA 59.459 59.459 59.379 0.080 RESID 64 (S): CB 64.834 64.834 64.069 0.765 RESID 64 (S): H 7.970 7.970 7.752 0.218 RESID 65 (L): N 120.891 120.891 122.356 -1.465 RESID 65 (L): HA 5.130 5.130 4.944 0.186 RESID 65 (L): C 175.213 175.213 175.734 -0.521 RESID 65 (L): CA 53.583 53.583 54.007 -0.423 RESID 65 (L): CB 46.172 46.172 43.864 2.308 RESID 65 (L): H 7.341 7.341 7.649 -0.308 RESID 66 (R): N 119.991 119.991 120.478 -0.487 RESID 66 (R): HA 4.190 4.190 4.568 -0.378 RESID 66 (R): C 172.587 172.587 175.260 -2.673 RESID 66 (R): CA 54.557 54.557 55.405 -0.848 RESID 66 (R): CB 33.286 33.286 32.575 0.710 RESID 66 (R): H 8.974 8.974 8.898 0.076 RESID 67 (F): N 122.487 122.487 123.032 -0.545 RESID 67 (F): HA 4.957 4.957 5.091 -0.134 RESID 67 (F): C 173.744 173.744 173.478 0.266 RESID 67 (F): CA 56.283 56.283 57.300 -1.017 RESID 67 (F): CB 40.709 40.709 40.922 -0.213 RESID 67 (F): H 8.928 8.928 8.622 0.306 RESID 68 (L): N 124.052 124.052 120.191 3.861 RESID 68 (L): HA 5.304 5.304 4.981 0.323 RESID 68 (L): C 175.526 175.526 173.910 1.616 RESID 68 (L): CA 53.728 53.728 54.021 -0.293 RESID 68 (L): CB 46.344 46.344 44.586 1.758 RESID 68 (L): H 9.751 9.751 8.788 0.963 RESID 69 (F): N 119.373 119.373 118.987 0.386 RESID 69 (F): HA 5.217 5.217 5.165 0.052 RESID 69 (F): C 174.539 174.539 174.845 -0.306 RESID 69 (F): CA 56.728 56.728 57.053 -0.325 RESID 69 (F): CB 41.792 41.792 42.669 -0.877 RESID 69 (F): H 9.031 9.031 8.545 0.486 RESID 70 (E): N 128.939 128.939 126.444 2.495 RESID 70 (E): HA 3.582 3.582 3.637 -0.055 RESID 70 (E): C 176.365 176.365 176.420 -0.055 RESID 70 (E): CA 56.675 56.675 57.043 -0.368 RESID 70 (E): CB 26.910 26.910 27.517 -0.608 RESID 70 (E): H 9.409 9.409 9.398 0.011 RESID 71 (G): N 103.224 103.224 103.260 -0.036 RESID 71 (G): C 173.141 173.141 174.320 -1.179 RESID 71 (G): CA 45.367 45.367 45.429 -0.062 RESID 71 (G): H 8.854 8.854 8.481 0.373 RESID 72 (Q): N 120.527 120.527 118.559 1.968 RESID 72 (Q): HA 4.629 4.629 4.590 0.039 RESID 72 (Q): C 174.804 174.804 175.128 -0.324 RESID 72 (Q): CA 53.765 53.765 53.884 -0.119 RESID 72 (Q): CB 30.891 30.891 31.543 -0.652 RESID 72 (Q): H 8.017 8.017 7.819 0.198 RESID 73 (R): N 125.113 125.113 121.246 3.867 RESID 73 (R): HA 4.392 4.392 4.222 0.170 RESID 73 (R): C 176.538 176.538 176.481 0.057 RESID 73 (R): CA 57.174 57.174 57.311 -0.137 RESID 73 (R): CB 30.305 30.305 30.561 -0.256 RESID 73 (R): H 8.844 8.844 8.696 0.148 RESID 74 (I): N 126.660 126.660 117.173 9.487 RESID 74 (I): HA 4.537 4.537 4.520 0.017 RESID 74 (I): CA 61.150 61.150 59.415 1.735 RESID 74 (I): CB 39.121 39.121 40.411 -1.290 RESID 74 (I): H 8.992 8.992 8.575 0.417 RESID 75 (A): N 139.516 139.516 124.823 14.693 RESID 75 (A): C 177.623 177.623 178.574 -0.951 RESID 75 (A): CA 50.743 50.743 51.908 -1.165 RESID 75 (A): CB 18.447 18.447 19.482 -1.035 RESID 75 (A): H 10.936 10.936 8.422 2.514 RESID 76 (D): N 120.389 120.389 123.237 -2.848 RESID 76 (D): C 175.743 175.743 176.860 -1.117 RESID 76 (D): CA 57.088 57.088 56.289 0.799 RESID 76 (D): CB 40.148 40.148 40.888 -0.740 RESID 76 (D): H 8.775 8.775 8.845 -0.070 RESID 77 (N): N 109.444 109.444 116.915 -7.471 RESID 77 (N): HA 4.334 4.334 4.573 -0.239 RESID 77 (N): C 175.671 175.671 174.881 0.790 RESID 77 (N): CA 51.974 51.974 52.997 -1.023 RESID 77 (N): CB 37.342 37.342 38.525 -1.183 RESID 77 (N): H 7.784 7.784 8.429 -0.645 RESID 78 (H): N 119.768 119.768 121.342 -1.574 RESID 78 (H): HA 4.942 4.942 4.503 0.439 RESID 78 (H): C 175.189 175.189 173.372 1.817 RESID 78 (H): CA 56.682 56.682 57.361 -0.679 RESID 78 (H): CB 33.541 33.541 30.597 2.944 RESID 78 (H): H 7.224 7.224 7.525 -0.301 RESID 79 (T): N 108.230 108.230 120.997 -12.767 RESID 79 (T): HA 5.261 5.261 4.427 0.834 RESID 79 (T): CA 58.745 58.745 58.176 0.569 RESID 79 (T): CB 69.771 69.771 70.603 -0.832 RESID 79 (T): H 7.336 7.336 8.013 -0.677 RESID 80 (P): C 178.056 178.056 177.684 0.372 RESID 80 (P): CA 65.739 65.739 63.893 1.846 RESID 80 (P): CB 32.701 32.701 32.245 0.456 RESID 81 (K): N 115.265 115.265 119.846 -4.581 RESID 81 (K): HA 3.958 3.958 3.925 0.033 RESID 81 (K): C 178.900 178.900 178.286 0.614 RESID 81 (K): CA 58.810 58.810 59.505 -0.695 RESID 81 (K): CB 32.882 32.882 32.130 0.752 RESID 81 (K): H 8.116 8.116 7.520 0.596 RESID 82 (E): N 120.751 120.751 117.489 3.262 RESID 82 (E): HA 3.969 3.969 4.156 -0.187 RESID 82 (E): C 178.153 178.153 177.761 0.392 RESID 82 (E): CA 58.888 58.888 57.742 1.146 RESID 82 (E): CB 30.285 30.285 29.156 1.129 RESID 82 (E): H 8.011 8.011 7.780 0.231 RESID 83 (L): N 114.989 114.989 116.949 -1.960 RESID 83 (L): HA 4.233 4.233 4.521 -0.288 RESID 83 (L): C 176.322 176.322 177.340 -1.018 RESID 83 (L): CA 54.682 54.682 54.577 0.105 RESID 83 (L): CB 42.442 42.442 42.822 -0.380 RESID 83 (L): H 7.529 7.529 7.307 0.222 RESID 84 (G): N 107.997 107.997 107.941 0.056 RESID 84 (G): C 174.972 174.972 175.643 -0.671 RESID 84 (G): CA 46.370 46.370 46.146 0.224 RESID 84 (G): H 7.698 7.698 7.430 0.268 RESID 85 (M): N 117.521 117.521 118.025 -0.504 RESID 85 (M): HA 4.204 4.204 4.274 -0.070 RESID 85 (M): C 174.089 174.089 177.968 -3.879 RESID 85 (M): CA 56.804 56.804 56.224 0.580 RESID 85 (M): CB 34.800 34.800 32.422 2.378 RESID 85 (M): H 7.670 7.670 7.688 -0.018 RESID 86 (E): N 120.820 120.820 112.896 7.924 RESID 86 (E): HA 4.450 4.450 3.897 0.553 RESID 86 (E): C 175.089 175.089 175.369 -0.280 RESID 86 (E): CA 56.478 56.478 58.589 -2.111 RESID 86 (E): CB 26.307 26.307 28.371 -2.064 RESID 86 (E): H 9.353 9.353 8.941 0.412 RESID 87 (E): N 119.175 119.175 116.731 2.444 RESID 87 (E): HA 4.305 4.305 4.939 -0.634 RESID 87 (E): C 177.093 177.093 175.110 1.983 RESID 87 (E): CA 58.608 58.608 55.454 3.154 RESID 87 (E): CB 29.985 29.985 33.482 -3.497 RESID 87 (E): H 8.364 8.364 7.975 0.389 RESID 88 (E): N 118.716 118.716 121.554 -2.838 RESID 88 (E): HA 3.726 3.726 4.743 -1.017 RESID 88 (E): C 174.659 174.659 175.781 -1.122 RESID 88 (E): CA 58.700 58.700 54.762 3.938 RESID 88 (E): CB 26.683 26.683 33.696 -7.013 RESID 88 (E): H 9.388 9.388 9.182 0.206 RESID 89 (D): N 120.183 120.183 121.692 -1.509 RESID 89 (D): HA 4.914 4.914 4.512 0.402 RESID 89 (D): C 174.057 174.057 176.002 -1.945 RESID 89 (D): CA 55.486 55.486 53.151 2.335 RESID 89 (D): CB 42.106 42.106 41.418 0.688 RESID 89 (D): H 8.194 8.194 8.427 -0.233 RESID 90 (V): N 116.478 116.478 118.058 -1.580 RESID 90 (V): HA 4.957 4.957 3.909 1.048 RESID 90 (V): C 175.623 175.623 176.043 -0.420 RESID 90 (V): CA 61.447 61.447 63.456 -2.009 RESID 90 (V): CB 34.964 34.964 32.191 2.773 RESID 90 (V): H 8.207 8.207 8.106 0.101 RESID 91 (I): N 127.324 127.324 128.848 -1.524 RESID 91 (I): HA 4.826 4.826 4.361 0.465 RESID 91 (I): C 174.466 174.466 174.885 -0.419 RESID 91 (I): CA 59.582 59.582 60.361 -0.779 RESID 91 (I): CB 40.923 40.923 40.182 0.741 RESID 91 (I): H 9.207 9.207 8.952 0.255 RESID 92 (E): N 125.726 125.726 126.722 -0.996 RESID 92 (E): HA 4.870 4.870 5.228 -0.358 RESID 92 (E): C 174.828 174.828 175.611 -0.783 RESID 92 (E): CA 55.061 55.061 54.901 0.160 RESID 92 (E): CB 33.312 33.312 32.079 1.233 RESID 92 (E): H 8.900 8.900 9.009 -0.109 RESID 93 (V): N 119.646 119.646 123.134 -3.488 RESID 93 (V): HA 4.219 4.219 4.686 -0.467 RESID 93 (V): C 174.525 174.525 174.836 -0.311 RESID 93 (V): CA 59.492 59.492 60.472 -0.980 RESID 93 (V): CB 33.989 33.989 33.882 0.107 RESID 93 (V): H 7.828 7.828 8.395 -0.567 RESID 94 (Y): N 124.262 124.262 125.682 -1.420 RESID 94 (Y): HA 5.188 5.188 4.766 0.422 RESID 94 (Y): C 174.129 174.129 173.442 0.687 RESID 94 (Y): CA 56.020 56.020 57.516 -1.496 RESID 94 (Y): CB 42.456 42.456 43.436 -0.980 RESID 94 (Y): H 8.597 8.597 8.600 -0.003 RESID 95 (Q): N 120.886 120.886 120.720 0.166 RESID 95 (Q): HA 4.580 4.580 4.989 -0.409 RESID 95 (Q): C 176.105 176.105 175.341 0.764 RESID 95 (Q): CA 56.020 56.020 54.667 1.353 RESID 95 (Q): CB 29.442 29.442 31.645 -2.203 RESID 95 (Q): H 8.728 8.728 8.487 0.241 RESID 96 (E): N 124.981 124.981 123.464 1.517 RESID 96 (E): HA 4.363 4.363 4.280 0.083 RESID 96 (E): C 175.936 175.936 176.677 -0.741 RESID 96 (E): CA 56.139 56.139 56.960 -0.821 RESID 96 (E): CB 30.438 30.438 30.645 -0.207 RESID 96 (E): H 8.479 8.479 8.574 -0.095 RESID 97 (Q): N 122.487 122.487 124.958 -2.471 RESID 97 (Q): HA 4.465 4.465 4.291 0.174 RESID 97 (Q): C 175.792 175.792 177.055 -1.263 RESID 97 (Q): CA 55.806 55.806 57.697 -1.891 RESID 97 (Q): CB 29.422 29.422 29.013 0.409 RESID 97 (Q): H 8.796 8.796 8.676 0.120 RESID 98 (T): N 115.543 115.543 108.105 7.438 RESID 98 (T): HA 4.363 4.363 4.269 0.094 RESID 98 (T): C 174.852 174.852 176.116 -1.264 RESID 98 (T): CA 62.051 62.051 62.314 -0.263 RESID 98 (T): CB 69.812 69.812 69.852 -0.040 RESID 98 (T): H 8.364 8.364 8.389 -0.025 RESID 99 (G): N 111.338 111.338 110.972 0.366 RESID 99 (G): C 174.274 174.274 174.112 0.162 RESID 99 (G): CA 45.486 45.486 45.109 0.377 RESID 99 (G): H 8.562 8.562 8.519 0.043 N HA C CA CB H RESID 6 (D): 0.990 -0.140 1.355 1.395 0.736 0.219 RESID 7 (Q): -2.991 -0.263 1.112 1.191 -0.899 0.243 RESID 8 (E): 2.131 -0.020 -1.021 -0.313 0.399 -0.358 RESID 9 (A): 1.223 -0.003 0.355 0.353 -0.429 0.622 RESID 10 (K): 0.106 0.237 ----- -0.895 0.364 0.041 RESID 11 (P): ----- ----- -0.043 0.069 -0.228 ----- RESID 12 (S): 1.860 0.225 -0.084 -1.268 0.460 0.156 RESID 13 (T): -0.269 0.009 0.197 0.085 0.012 0.706 RESID 14 (E): 0.514 0.029 -1.011 0.220 -0.140 0.064 RESID 15 (D): 0.559 0.144 -0.353 -0.126 0.032 0.037 RESID 16 (L): -3.417 -0.000 0.343 -0.390 -0.866 0.053 RESID 17 (G): -3.864 ----- -0.796 0.375 ----- -0.099 RESID 18 (D): 0.214 0.158 -0.176 -1.846 0.923 -0.009 RESID 19 (K): 4.831 0.460 0.776 -0.907 1.553 -0.024 RESID 20 (K): 3.309 -0.084 0.507 -0.114 -1.955 -0.146 RESID 21 (E): 1.742 0.197 -0.413 -0.919 -0.121 0.098 RESID 22 (G): -1.950 ----- -1.479 0.516 ----- 0.481 RESID 23 (E): 0.368 0.175 -2.692 -0.656 0.623 0.465 RESID 24 (Y): 3.573 0.261 0.348 0.920 2.593 1.407 RESID 25 (I): -3.540 0.223 -1.707 -0.389 0.519 0.318 RESID 26 (K): -5.352 0.078 0.177 -1.080 0.838 -0.213 RESID 27 (L): -2.844 ----- 0.224 -0.665 1.409 0.168 RESID 28 (K): -6.033 ----- -2.114 -1.797 1.952 0.470 RESID 29 (V): -0.874 0.251 1.082 0.330 -2.583 0.488 RESID 30 (I): 1.445 -0.052 -0.409 0.210 0.089 0.189 RESID 31 (G): 0.681 ----- 0.015 0.077 ----- 0.163 RESID 32 (Q): 0.586 0.352 -2.202 -0.865 0.254 -0.008 RESID 33 (D): 0.946 0.083 0.319 -1.521 -0.431 -0.206 RESID 34 (S): -0.964 -0.072 0.187 1.145 -0.115 0.112 RESID 35 (S): 1.234 ----- -0.495 0.521 -0.052 0.108 RESID 36 (E): -5.011 0.441 -0.911 -0.603 2.045 -0.153 RESID 37 (I): -3.910 -0.192 -0.105 -0.685 1.153 0.155 RESID 38 (H): 1.719 ----- 0.826 0.531 -0.613 -0.059 RESID 39 (F): 0.245 ----- -0.836 -0.239 0.760 0.437 RESID 40 (K): -1.776 0.943 ----- -0.913 2.435 1.205 RESID 41 (V): 0.319 0.233 -0.856 -0.644 0.108 1.128 RESID 42 (K): -1.479 0.251 2.513 -0.491 -0.091 0.023 RESID 43 (M): -7.858 -0.385 0.631 2.777 0.764 -0.103 RESID 44 (T): 20.830 -0.161 -0.843 -1.800 -1.342 -1.496 RESID 45 (T): 5.263 -0.365 -0.356 2.700 -1.702 -0.162 RESID 46 (H): 5.836 -0.110 1.316 -0.002 -1.592 0.011 RESID 47 (L): 0.955 -0.123 -1.484 -1.818 -0.764 0.816 RESID 48 (K): 2.361 1.334 -2.373 0.314 1.042 0.142 RESID 49 (K): -5.313 -0.039 0.148 0.313 -0.223 0.035 RESID 50 (L): 0.416 -0.262 -1.589 -0.081 0.133 -1.488 RESID 51 (K): -0.885 1.708 0.152 -3.501 -0.751 -0.581 RESID 52 (E): -2.475 -0.035 0.082 0.208 0.389 0.715 RESID 53 (S): -0.198 -0.139 -0.139 0.359 0.210 -0.543 RESID 54 (Y): -1.074 0.213 -0.476 0.865 -0.078 0.756 RESID 55 (C): -1.042 -0.323 -0.292 4.628 7.563 0.407 RESID 56 (Q): -1.877 0.169 -0.025 0.029 -0.244 -0.089 RESID 57 (R): 0.140 0.022 -0.575 0.080 -0.458 0.324 RESID 58 (Q): -1.666 0.017 -0.574 -1.142 0.123 0.069 RESID 59 (G): 1.456 ----- 0.399 1.311 ----- 0.060 RESID 60 (V): -3.359 0.157 ----- -1.013 -0.168 -0.348 RESID 61 (P): ----- ----- 0.842 -0.172 -0.266 ----- RESID 62 (M): 6.405 0.596 -0.036 -0.814 0.851 0.293 RESID 63 (N): -4.911 0.170 -0.713 -1.481 -0.567 -0.114 RESID 64 (S): -1.564 0.056 -0.612 0.080 0.765 0.218 RESID 65 (L): -1.465 0.186 -0.521 -0.423 2.308 -0.308 RESID 66 (R): -0.487 -0.378 -2.673 -0.848 0.710 0.076 RESID 67 (F): -0.545 -0.134 0.266 -1.017 -0.213 0.306 RESID 68 (L): 3.861 0.323 1.616 -0.293 1.758 0.963 RESID 69 (F): 0.386 0.052 -0.306 -0.325 -0.877 0.486 RESID 70 (E): 2.495 -0.055 -0.055 -0.368 -0.608 0.011 RESID 71 (G): -0.036 ----- -1.179 -0.062 ----- 0.373 RESID 72 (Q): 1.968 0.039 -0.324 -0.119 -0.652 0.198 RESID 73 (R): 3.867 0.170 0.057 -0.137 -0.256 0.148 RESID 74 (I): 9.487 0.017 ----- 1.735 -1.290 0.417 RESID 75 (A): 14.693 ----- -0.951 -1.165 -1.035 2.514 RESID 76 (D): -2.848 ----- -1.117 0.799 -0.740 -0.070 RESID 77 (N): -7.471 -0.239 0.790 -1.023 -1.183 -0.645 RESID 78 (H): -1.574 0.439 1.817 -0.679 2.944 -0.301 RESID 79 (T): -12.767 0.834 ----- 0.569 -0.832 -0.677 RESID 80 (P): ----- ----- 0.372 1.846 0.456 ----- RESID 81 (K): -4.581 0.033 0.614 -0.695 0.752 0.596 RESID 82 (E): 3.262 -0.187 0.392 1.146 1.129 0.231 RESID 83 (L): -1.960 -0.288 -1.018 0.105 -0.380 0.222 RESID 84 (G): 0.056 ----- -0.671 0.224 ----- 0.268 RESID 85 (M): -0.504 -0.070 -3.879 0.580 2.378 -0.018 RESID 86 (E): 7.924 0.553 -0.280 -2.111 -2.064 0.412 RESID 87 (E): 2.444 -0.634 1.983 3.154 -3.497 0.389 RESID 88 (E): -2.838 -1.017 -1.122 3.938 -7.013 0.206 RESID 89 (D): -1.509 0.402 -1.945 2.335 0.688 -0.233 RESID 90 (V): -1.580 1.048 -0.420 -2.009 2.773 0.101 RESID 91 (I): -1.524 0.465 -0.419 -0.779 0.741 0.255 RESID 92 (E): -0.996 -0.358 -0.783 0.160 1.233 -0.109 RESID 93 (V): -3.488 -0.467 -0.311 -0.980 0.107 -0.567 RESID 94 (Y): -1.420 0.422 0.687 -1.496 -0.980 -0.003 RESID 95 (Q): 0.166 -0.409 0.764 1.353 -2.203 0.241 RESID 96 (E): 1.517 0.083 -0.741 -0.821 -0.207 -0.095 RESID 97 (Q): -2.471 0.174 -1.263 -1.891 0.409 0.120 RESID 98 (T): 7.438 0.094 -1.264 -0.263 -0.040 -0.025 RESID 99 (G): 0.366 ----- 0.162 0.377 ----- 0.043 DATA CS_STAT_INFO N RMS: 4.310 ppm Count: 92 Average Difference: -0.073 +/- 4.333 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 92 Average Difference: -0.120 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 1.092 ppm Count: 90 Average Difference: 0.272 +/- 1.064 ppm DATA CS_STAT_INFO CA RMS: 1.272 ppm Count: 95 Average Difference: 0.079 +/- 1.276 ppm DATA CS_STAT_INFO CB RMS: 1.607 ppm Count: 88 Average Difference: -0.102 +/- 1.613 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 92 Average Difference: -0.138 +/- 0.508 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.253 116.253 116.672 -0.419 RESID 5 (S): HA 4.435 4.435 4.388 0.047 RESID 5 (S): C 175.527 175.527 173.945 1.582 RESID 5 (S): CA 58.538 58.538 59.473 -0.935 RESID 5 (S): CB 63.767 63.767 63.546 0.221 RESID 5 (S): H 8.339 8.339 8.106 0.233 RESID 6 (D): N 122.167 122.167 119.156 3.011 RESID 6 (D): HA 4.609 4.609 4.467 0.142 RESID 6 (D): C 175.984 175.984 175.126 0.858 RESID 6 (D): CA 54.709 54.709 54.909 -0.200 RESID 6 (D): CB 40.938 40.938 39.603 1.335 RESID 6 (D): H 8.374 8.374 8.308 0.066 RESID 7 (Q): N 119.425 119.425 118.334 1.091 RESID 7 (Q): HA 4.333 4.333 4.339 -0.006 RESID 7 (Q): C 175.647 175.647 176.552 -0.905 RESID 7 (Q): CA 56.030 56.030 55.658 0.372 RESID 7 (Q): CB 29.352 29.352 29.581 -0.229 RESID 7 (Q): H 8.246 8.246 8.037 0.209 RESID 8 (E): N 121.318 121.318 121.542 -0.224 RESID 8 (E): HA 4.260 4.260 4.257 0.003 RESID 8 (E): C 175.671 175.671 176.102 -0.431 RESID 8 (E): CA 56.413 56.413 56.590 -0.177 RESID 8 (E): CB 30.257 30.257 30.272 -0.015 RESID 8 (E): H 8.292 8.292 8.529 -0.237 RESID 9 (A): N 125.112 125.112 126.378 -1.266 RESID 9 (A): HA 4.304 4.304 4.262 0.042 RESID 9 (A): C 176.900 176.900 177.755 -0.855 RESID 9 (A): CA 52.340 52.340 53.390 -1.050 RESID 9 (A): CB 19.157 19.157 19.224 -0.067 RESID 9 (A): H 8.256 8.256 8.519 -0.263 RESID 10 (K): N 122.022 122.022 119.496 2.526 RESID 10 (K): HA 4.624 4.624 4.223 0.401 RESID 10 (K): CA 54.024 54.024 56.843 -2.819 RESID 10 (K): CB 32.507 32.507 30.944 1.563 RESID 10 (K): H 8.304 8.304 8.055 0.249 RESID 11 (P): C 176.611 176.611 175.971 0.640 RESID 11 (P): CA 62.980 62.980 62.940 0.041 RESID 11 (P): CB 32.158 32.158 32.235 -0.077 RESID 12 (S): N 116.675 116.675 114.487 2.188 RESID 12 (S): HA 4.508 4.508 4.448 0.060 RESID 12 (S): C 174.635 174.635 174.402 0.233 RESID 12 (S): CA 58.109 58.109 58.417 -0.308 RESID 12 (S): CB 63.719 63.719 63.510 0.209 RESID 12 (S): H 8.597 8.597 8.269 0.328 RESID 13 (T): N 115.633 115.633 116.446 -0.813 RESID 13 (T): HA 4.362 4.362 4.004 0.358 RESID 13 (T): C 174.250 174.250 174.071 0.179 RESID 13 (T): CA 61.927 61.927 63.078 -1.151 RESID 13 (T): CB 69.536 69.536 67.376 2.160 RESID 13 (T): H 8.257 8.257 8.028 0.229 RESID 14 (E): N 122.868 122.868 115.037 7.831 RESID 14 (E): HA 4.275 4.275 3.945 0.330 RESID 14 (E): C 175.478 175.478 175.673 -0.195 RESID 14 (E): CA 56.605 56.605 57.460 -0.855 RESID 14 (E): CB 30.353 30.353 28.112 2.241 RESID 14 (E): H 8.390 8.390 8.510 -0.120 RESID 15 (D): N 121.875 121.875 116.257 5.618 RESID 15 (D): HA 4.638 4.638 4.205 0.433 RESID 15 (D): C 175.936 175.936 176.286 -0.350 RESID 15 (D): CA 54.153 54.153 55.065 -0.912 RESID 15 (D): CB 41.206 41.206 40.423 0.783 RESID 15 (D): H 8.420 8.420 8.145 0.275 RESID 16 (L): N 123.427 123.427 120.411 3.016 RESID 16 (L): HA 4.348 4.348 4.416 -0.068 RESID 16 (L): C 177.791 177.791 177.847 -0.056 RESID 16 (L): CA 55.211 55.211 55.975 -0.764 RESID 16 (L): CB 42.115 42.115 42.899 -0.784 RESID 16 (L): H 8.386 8.386 7.364 1.022 RESID 17 (G): N 108.798 108.798 113.661 -4.863 RESID 17 (G): C 173.623 173.623 173.900 -0.277 RESID 17 (G): CA 45.514 45.514 44.400 1.114 RESID 17 (G): H 8.478 8.478 8.467 0.011 RESID 18 (D): N 120.345 120.345 121.342 -0.997 RESID 18 (D): HA 4.406 4.406 4.531 -0.125 RESID 18 (D): C 176.057 176.057 176.916 -0.859 RESID 18 (D): CA 54.292 54.292 54.476 -0.184 RESID 18 (D): CB 41.126 41.126 41.663 -0.536 RESID 18 (D): H 8.238 8.238 7.500 0.738 RESID 19 (K): N 121.168 121.168 124.833 -3.665 RESID 19 (K): HA 4.347 4.347 4.134 0.213 RESID 19 (K): C 176.370 176.370 177.325 -0.955 RESID 19 (K): CA 56.264 56.264 57.200 -0.936 RESID 19 (K): CB 32.487 32.487 32.616 -0.129 RESID 19 (K): H 8.310 8.310 8.502 -0.192 RESID 20 (K): N 122.016 122.016 120.599 1.417 RESID 20 (K): HA 4.319 4.319 4.146 0.173 RESID 20 (K): C 176.394 176.394 176.517 -0.123 RESID 20 (K): CA 56.418 56.418 57.049 -0.631 RESID 20 (K): CB 32.520 32.520 32.621 -0.101 RESID 20 (K): H 8.374 8.374 8.140 0.234 RESID 21 (E): N 121.742 121.742 117.357 4.385 RESID 21 (E): HA 4.319 4.319 4.016 0.303 RESID 21 (E): C 176.514 176.514 176.339 0.175 RESID 21 (E): CA 56.828 56.828 57.180 -0.352 RESID 21 (E): CB 30.076 30.076 26.763 3.313 RESID 21 (E): H 8.504 8.504 8.661 -0.157 RESID 22 (G): N 109.504 109.504 106.388 3.116 RESID 22 (G): C 173.069 173.069 174.612 -1.543 RESID 22 (G): CA 45.249 45.249 45.663 -0.414 RESID 22 (G): H 8.457 8.457 8.103 0.354 RESID 23 (E): N 119.664 119.664 118.490 1.174 RESID 23 (E): HA 4.261 4.261 4.564 -0.303 RESID 23 (E): C 173.912 173.912 174.797 -0.885 RESID 23 (E): CA 56.669 56.669 55.177 1.492 RESID 23 (E): CB 30.833 30.833 32.249 -1.416 RESID 23 (E): H 8.262 8.262 7.925 0.337 RESID 24 (Y): N 119.210 119.210 116.265 2.945 RESID 24 (Y): HA 5.117 5.117 5.250 -0.133 RESID 24 (Y): C 175.310 175.310 174.138 1.172 RESID 24 (Y): CA 57.383 57.383 55.948 1.435 RESID 24 (Y): CB 41.585 41.585 41.505 0.080 RESID 24 (Y): H 8.355 8.355 7.701 0.654 RESID 25 (I): N 116.730 116.730 113.847 2.883 RESID 25 (I): HA 4.827 4.827 4.728 0.099 RESID 25 (I): C 173.060 173.060 174.825 -1.765 RESID 25 (I): CA 59.604 59.604 59.778 -0.174 RESID 25 (I): CB 42.839 42.839 41.346 1.493 RESID 25 (I): H 9.202 9.202 9.120 0.082 RESID 26 (K): N 123.966 123.966 120.584 3.382 RESID 26 (K): HA 4.696 4.696 4.624 0.072 RESID 26 (K): C 175.118 175.118 176.001 -0.883 RESID 26 (K): CA 55.041 55.041 55.089 -0.048 RESID 26 (K): CB 33.756 33.756 33.437 0.319 RESID 26 (K): H 8.622 8.622 8.850 -0.228 RESID 27 (L): N 124.075 124.075 122.888 1.187 RESID 27 (L): C 175.478 175.478 176.285 -0.807 RESID 27 (L): CA 52.900 52.900 55.880 -2.980 RESID 27 (L): CB 46.626 46.626 42.423 4.203 RESID 27 (L): H 8.987 8.987 7.642 1.345 RESID 28 (K): N 120.606 120.606 126.670 -6.064 RESID 28 (K): C 173.695 173.695 175.906 -2.211 RESID 28 (K): CA 54.972 54.972 56.168 -1.196 RESID 28 (K): CB 34.937 34.937 33.605 1.332 RESID 28 (K): H 8.657 8.657 7.960 0.697 RESID 29 (V): N 123.987 123.987 124.316 -0.329 RESID 29 (V): HA 5.088 5.088 4.645 0.443 RESID 29 (V): C 175.695 175.695 175.154 0.541 RESID 29 (V): CA 61.182 61.182 61.401 -0.219 RESID 29 (V): CB 32.339 32.339 33.249 -0.910 RESID 29 (V): H 9.149 9.149 8.314 0.835 RESID 30 (I): N 127.926 127.926 128.033 -0.107 RESID 30 (I): HA 5.030 5.030 4.529 0.501 RESID 30 (I): C 175.551 175.551 175.928 -0.377 RESID 30 (I): CA 59.870 59.870 60.639 -0.770 RESID 30 (I): CB 39.820 39.820 38.645 1.175 RESID 30 (I): H 9.090 9.090 8.937 0.153 RESID 31 (G): N 113.156 113.156 113.348 -0.192 RESID 31 (G): C 175.093 175.093 175.082 0.011 RESID 31 (G): CA 44.070 44.070 44.627 -0.557 RESID 31 (G): H 8.516 8.516 8.732 -0.216 RESID 32 (Q): N 120.338 120.338 119.109 1.229 RESID 32 (Q): HA 4.159 4.159 4.095 0.064 RESID 32 (Q): C 175.647 175.647 176.847 -1.200 RESID 32 (Q): CA 57.837 57.837 58.528 -0.691 RESID 32 (Q): CB 28.734 28.734 28.424 0.310 RESID 32 (Q): H 8.768 8.768 8.461 0.307 RESID 33 (D): N 118.307 118.307 117.428 0.879 RESID 33 (D): HA 4.580 4.580 4.655 -0.075 RESID 33 (D): C 176.032 176.032 175.201 0.831 RESID 33 (D): CA 53.418 53.418 53.451 -0.033 RESID 33 (D): CB 39.852 39.852 40.544 -0.692 RESID 33 (D): H 8.398 8.398 8.166 0.232 RESID 34 (S): N 111.037 111.037 112.348 -1.311 RESID 34 (S): HA 4.087 4.087 4.108 -0.021 RESID 34 (S): C 173.159 173.159 172.947 0.212 RESID 34 (S): CA 60.368 60.368 58.468 1.900 RESID 34 (S): CB 62.204 62.204 62.703 -0.499 RESID 34 (S): H 8.040 8.040 7.637 0.403 RESID 35 (S): N 117.267 117.267 116.205 1.062 RESID 35 (S): C 173.159 173.159 174.076 -0.917 RESID 35 (S): CA 58.667 58.667 58.117 0.550 RESID 35 (S): CB 63.898 63.898 63.523 0.376 RESID 35 (S): H 8.105 8.105 7.842 0.263 RESID 36 (E): N 121.678 121.678 124.840 -3.162 RESID 36 (E): HA 5.146 5.146 4.723 0.423 RESID 36 (E): C 174.881 174.881 176.099 -1.218 RESID 36 (E): CA 55.269 55.269 55.624 -0.355 RESID 36 (E): CB 32.437 32.437 30.613 1.824 RESID 36 (E): H 8.614 8.614 8.712 -0.098 RESID 37 (I): N 124.257 124.257 123.485 0.772 RESID 37 (I): HA 4.449 4.449 4.420 0.029 RESID 37 (I): C 174.129 174.129 175.010 -0.881 RESID 37 (I): CA 60.106 60.106 60.895 -0.789 RESID 37 (I): CB 41.028 41.028 39.436 1.592 RESID 37 (I): H 8.707 8.707 8.818 -0.111 RESID 38 (H): N 125.315 125.315 126.535 -1.220 RESID 38 (H): C 174.347 174.347 174.345 0.002 RESID 38 (H): CA 54.878 54.878 54.431 0.447 RESID 38 (H): CB 32.199 32.199 30.849 1.350 RESID 38 (H): H 8.688 8.688 8.915 -0.227 RESID 39 (F): N 119.811 119.811 121.724 -1.913 RESID 39 (F): C 173.575 173.575 175.186 -1.611 RESID 39 (F): CA 57.129 57.129 58.205 -1.076 RESID 39 (F): CB 44.320 44.320 39.864 4.456 RESID 39 (F): H 9.123 9.123 7.979 1.144 RESID 40 (K): N 123.737 123.737 126.418 -2.681 RESID 40 (K): HA 5.320 5.320 4.351 0.969 RESID 40 (K): CA 55.551 55.551 56.345 -0.794 RESID 40 (K): CB 33.675 33.675 31.559 2.115 RESID 40 (K): H 8.787 8.787 7.426 1.361 RESID 41 (V): N 119.542 119.542 119.593 -0.051 RESID 41 (V): HA 4.986 4.986 4.718 0.268 RESID 41 (V): C 173.864 173.864 174.229 -0.365 RESID 41 (V): CA 58.689 58.689 59.022 -0.333 RESID 41 (V): CB 35.616 35.616 36.122 -0.506 RESID 41 (V): H 9.154 9.154 8.616 0.538 RESID 42 (K): N 122.112 122.112 121.385 0.727 RESID 42 (K): HA 4.580 4.580 4.297 0.283 RESID 42 (K): C 178.875 178.875 176.485 2.390 RESID 42 (K): CA 56.242 56.242 56.184 0.058 RESID 42 (K): CB 33.043 33.043 33.169 -0.126 RESID 42 (K): H 8.596 8.596 8.283 0.313 RESID 43 (M): N 119.555 119.555 120.366 -0.811 RESID 43 (M): HA 4.145 4.145 4.381 -0.236 RESID 43 (M): C 176.131 176.131 176.815 -0.684 RESID 43 (M): CA 57.384 57.384 56.026 1.358 RESID 43 (M): CB 32.289 32.289 31.816 0.473 RESID 43 (M): H 8.578 8.578 8.650 -0.072 RESID 44 (T): N 136.035 136.035 115.103 20.932 RESID 44 (T): HA 4.362 4.362 4.463 -0.101 RESID 44 (T): C 174.057 174.057 174.716 -0.659 RESID 44 (T): CA 59.896 59.896 60.935 -1.039 RESID 44 (T): CB 68.760 68.760 69.920 -1.160 RESID 44 (T): H 7.011 7.011 8.171 -1.160 RESID 45 (T): N 120.731 120.731 114.150 6.581 RESID 45 (T): HA 4.188 4.188 4.318 -0.130 RESID 45 (T): C 173.535 173.535 175.269 -1.734 RESID 45 (T): CA 63.158 63.158 61.744 1.414 RESID 45 (T): CB 69.690 69.690 69.889 -0.199 RESID 45 (T): H 7.266 7.266 8.281 -1.015 RESID 46 (H): N 125.685 125.685 120.984 4.701 RESID 46 (H): HA 4.798 4.798 4.593 0.205 RESID 46 (H): C 177.888 177.888 176.505 1.383 RESID 46 (H): CA 56.136 56.136 54.962 1.174 RESID 46 (H): CB 29.550 29.550 30.261 -0.711 RESID 46 (H): H 8.797 8.797 8.648 0.149 RESID 47 (L): N 124.554 124.554 122.757 1.797 RESID 47 (L): HA 4.029 4.029 3.839 0.190 RESID 47 (L): C 176.800 176.800 178.102 -1.302 RESID 47 (L): CA 55.963 55.963 57.328 -1.365 RESID 47 (L): CB 40.936 40.936 41.227 -0.291 RESID 47 (L): H 9.372 9.372 8.586 0.786 RESID 48 (K): N 121.400 121.400 118.877 2.523 RESID 48 (K): HA 5.146 5.146 3.769 1.377 RESID 48 (K): C 176.418 176.418 178.627 -2.209 RESID 48 (K): CA 60.493 60.493 59.967 0.527 RESID 48 (K): CB 33.242 33.242 31.830 1.412 RESID 48 (K): H 8.599 8.599 8.118 0.481 RESID 49 (K): N 114.215 114.215 119.273 -5.058 RESID 49 (K): HA 4.130 4.130 4.170 -0.040 RESID 49 (K): C 178.635 178.635 178.912 -0.277 RESID 49 (K): CA 58.454 58.454 59.060 -0.607 RESID 49 (K): CB 31.756 31.756 32.417 -0.661 RESID 49 (K): H 7.627 7.627 7.439 0.188 RESID 50 (L): N 121.526 121.526 121.821 -0.295 RESID 50 (L): HA 3.695 3.695 4.063 -0.368 RESID 50 (L): C 177.117 177.117 178.108 -0.991 RESID 50 (L): CA 58.437 58.437 58.174 0.263 RESID 50 (L): CB 41.829 41.829 41.668 0.161 RESID 50 (L): H 6.790 6.790 7.685 -0.895 RESID 51 (K): N 118.154 118.154 119.409 -1.255 RESID 51 (K): HA 4.463 4.463 4.161 0.302 RESID 51 (K): C 178.273 178.273 178.572 -0.299 RESID 51 (K): CA 55.933 55.933 60.285 -4.352 RESID 51 (K): CB 30.924 30.924 32.340 -1.416 RESID 51 (K): H 7.588 7.588 8.542 -0.954 RESID 52 (E): N 117.546 117.546 120.107 -2.561 RESID 52 (E): HA 3.985 3.985 4.120 -0.135 RESID 52 (E): C 178.996 178.996 179.190 -0.194 RESID 52 (E): CA 59.648 59.648 59.600 0.048 RESID 52 (E): CB 29.985 29.985 29.602 0.383 RESID 52 (E): H 8.504 8.504 8.212 0.292 RESID 53 (S): N 115.472 115.472 116.256 -0.784 RESID 53 (S): HA 4.319 4.319 4.279 0.040 RESID 53 (S): C 176.755 176.755 176.913 -0.158 RESID 53 (S): CA 61.886 61.886 62.494 -0.608 RESID 53 (S): CB 63.186 63.186 63.193 -0.007 RESID 53 (S): H 7.981 7.981 8.484 -0.503 RESID 54 (Y): N 122.429 122.429 121.880 0.549 RESID 54 (Y): HA 4.478 4.478 4.314 0.164 RESID 54 (Y): C 176.948 176.948 177.712 -0.764 RESID 54 (Y): CA 63.306 63.306 62.026 1.280 RESID 54 (Y): CB 38.584 38.584 38.403 0.181 RESID 54 (Y): H 8.867 8.867 8.454 0.413 RESID 55 (C): N 117.318 117.318 117.864 -0.546 RESID 55 (C): HA 3.971 3.971 4.188 -0.217 RESID 55 (C): C 176.876 176.876 176.944 -0.068 RESID 55 (C): CA 65.025 65.025 60.822 4.203 RESID 55 (C): CB 33.852 33.852 26.004 7.848 RESID 55 (C): H 8.698 8.698 8.751 -0.053 RESID 56 (Q): N 119.033 119.033 122.879 -3.846 RESID 56 (Q): HA 4.145 4.145 4.001 0.144 RESID 56 (Q): C 178.635 178.635 178.400 0.235 RESID 56 (Q): CA 58.669 58.669 59.184 -0.515 RESID 56 (Q): CB 28.183 28.183 28.669 -0.486 RESID 56 (Q): H 8.347 8.347 8.643 -0.296 RESID 57 (R): N 119.910 119.910 117.008 2.902 RESID 57 (R): HA 4.058 4.058 4.149 -0.091 RESID 57 (R): C 177.912 177.912 178.577 -0.665 RESID 57 (R): CA 58.569 58.569 58.174 0.395 RESID 57 (R): CB 29.700 29.700 29.831 -0.131 RESID 57 (R): H 8.046 8.046 7.792 0.254 RESID 58 (Q): N 114.130 114.130 117.143 -3.013 RESID 58 (Q): HA 4.304 4.304 4.356 -0.052 RESID 58 (Q): C 176.057 176.057 176.900 -0.843 RESID 58 (Q): CA 55.090 55.090 55.360 -0.270 RESID 58 (Q): CB 29.810 29.810 28.779 1.031 RESID 58 (Q): H 7.866 7.866 7.763 0.103 RESID 59 (G): N 109.643 109.643 108.668 0.975 RESID 59 (G): C 174.442 174.442 173.953 0.489 RESID 59 (G): CA 46.626 46.626 45.502 1.124 RESID 59 (G): H 7.976 7.976 7.801 0.175 RESID 60 (V): N 112.094 112.094 115.868 -3.774 RESID 60 (V): HA 4.957 4.957 4.670 0.287 RESID 60 (V): CA 57.494 57.494 58.346 -0.853 RESID 60 (V): CB 32.992 32.992 33.548 -0.556 RESID 60 (V): H 7.670 7.670 7.762 -0.092 RESID 61 (P): C 178.680 178.680 177.632 1.048 RESID 61 (P): CA 62.300 62.300 62.565 -0.265 RESID 61 (P): CB 32.639 32.639 32.667 -0.028 RESID 62 (M): N 124.414 124.414 117.863 6.551 RESID 62 (M): HA 4.797 4.797 4.174 0.623 RESID 62 (M): C 177.068 177.068 176.960 0.108 RESID 62 (M): CA 58.255 58.255 58.844 -0.589 RESID 62 (M): CB 32.639 32.639 31.977 0.662 RESID 62 (M): H 9.008 9.008 8.604 0.404 RESID 63 (N): N 113.031 113.031 117.150 -4.119 RESID 63 (N): HA 4.696 4.696 4.572 0.124 RESID 63 (N): C 175.286 175.286 176.381 -1.095 RESID 63 (N): CA 53.809 53.809 55.269 -1.460 RESID 63 (N): CB 37.227 37.227 37.412 -0.185 RESID 63 (N): H 8.451 8.451 8.485 -0.034 RESID 64 (S): N 112.995 112.995 115.949 -2.954 RESID 64 (S): HA 4.522 4.522 4.363 0.159 RESID 64 (S): C 172.997 172.997 173.928 -0.931 RESID 64 (S): CA 59.459 59.459 61.277 -1.818 RESID 64 (S): CB 64.834 64.834 63.871 0.963 RESID 64 (S): H 7.970 7.970 7.854 0.116 RESID 65 (L): N 120.891 120.891 118.729 2.162 RESID 65 (L): HA 5.130 5.130 4.865 0.265 RESID 65 (L): C 175.213 175.213 175.105 0.108 RESID 65 (L): CA 53.583 53.583 53.740 -0.157 RESID 65 (L): CB 46.172 46.172 45.745 0.427 RESID 65 (L): H 7.341 7.341 7.219 0.122 RESID 66 (R): N 119.991 119.991 117.888 2.103 RESID 66 (R): HA 4.190 4.190 4.646 -0.456 RESID 66 (R): C 172.587 172.587 173.370 -0.783 RESID 66 (R): CA 54.557 54.557 54.623 -0.066 RESID 66 (R): CB 33.286 33.286 33.211 0.075 RESID 66 (R): H 8.974 8.974 8.669 0.305 RESID 67 (F): N 122.487 122.487 119.193 3.294 RESID 67 (F): HA 4.957 4.957 5.762 -0.805 RESID 67 (F): C 173.744 173.744 174.693 -0.949 RESID 67 (F): CA 56.283 56.283 56.738 -0.455 RESID 67 (F): CB 40.709 40.709 41.835 -1.126 RESID 67 (F): H 8.928 8.928 8.596 0.332 RESID 68 (L): N 124.052 124.052 116.491 7.561 RESID 68 (L): HA 5.304 5.304 5.152 0.152 RESID 68 (L): C 175.526 175.526 174.483 1.043 RESID 68 (L): CA 53.728 53.728 54.347 -0.619 RESID 68 (L): CB 46.344 46.344 45.801 0.543 RESID 68 (L): H 9.751 9.751 8.669 1.082 RESID 69 (F): N 119.373 119.373 120.086 -0.713 RESID 69 (F): HA 5.217 5.217 5.146 0.071 RESID 69 (F): C 174.539 174.539 174.829 -0.290 RESID 69 (F): CA 56.728 56.728 57.843 -1.115 RESID 69 (F): CB 41.792 41.792 42.456 -0.664 RESID 69 (F): H 9.031 9.031 8.145 0.886 RESID 70 (E): N 128.939 128.939 125.403 3.536 RESID 70 (E): HA 3.582 3.582 3.721 -0.139 RESID 70 (E): C 176.365 176.365 176.247 0.118 RESID 70 (E): CA 56.675 56.675 57.045 -0.370 RESID 70 (E): CB 26.910 26.910 27.990 -1.080 RESID 70 (E): H 9.409 9.409 9.153 0.256 RESID 71 (G): N 103.224 103.224 102.851 0.373 RESID 71 (G): C 173.141 173.141 174.144 -1.003 RESID 71 (G): CA 45.367 45.367 45.248 0.119 RESID 71 (G): H 8.854 8.854 8.077 0.777 RESID 72 (Q): N 120.527 120.527 121.685 -1.158 RESID 72 (Q): HA 4.629 4.629 4.198 0.431 RESID 72 (Q): C 174.804 174.804 175.803 -0.999 RESID 72 (Q): CA 53.765 53.765 55.506 -1.741 RESID 72 (Q): CB 30.891 30.891 28.451 2.440 RESID 72 (Q): H 8.017 8.017 7.944 0.073 RESID 73 (R): N 125.113 125.113 124.941 0.172 RESID 73 (R): HA 4.392 4.392 4.423 -0.031 RESID 73 (R): C 176.538 176.538 175.888 0.650 RESID 73 (R): CA 57.174 57.174 55.559 1.615 RESID 73 (R): CB 30.305 30.305 31.735 -1.430 RESID 73 (R): H 8.844 8.844 8.407 0.437 RESID 74 (I): N 126.660 126.660 118.409 8.251 RESID 74 (I): HA 4.537 4.537 4.459 0.078 RESID 74 (I): CA 61.150 61.150 58.691 2.459 RESID 74 (I): CB 39.121 39.121 40.265 -1.144 RESID 74 (I): H 8.992 8.992 8.546 0.446 RESID 75 (A): N 139.516 139.516 123.855 15.661 RESID 75 (A): C 177.623 177.623 178.924 -1.301 RESID 75 (A): CA 50.743 50.743 51.405 -0.662 RESID 75 (A): CB 18.447 18.447 19.891 -1.444 RESID 75 (A): H 10.936 10.936 8.222 2.714 RESID 76 (D): N 120.389 120.389 119.384 1.005 RESID 76 (D): C 175.743 175.743 176.810 -1.067 RESID 76 (D): CA 57.088 57.088 56.918 0.170 RESID 76 (D): CB 40.148 40.148 40.719 -0.571 RESID 76 (D): H 8.775 8.775 8.767 0.008 RESID 77 (N): N 109.444 109.444 118.274 -8.830 RESID 77 (N): HA 4.334 4.334 4.748 -0.414 RESID 77 (N): C 175.671 175.671 174.415 1.256 RESID 77 (N): CA 51.974 51.974 52.257 -0.283 RESID 77 (N): CB 37.342 37.342 38.646 -1.304 RESID 77 (N): H 7.784 7.784 8.252 -0.468 RESID 78 (H): N 119.768 119.768 119.714 0.054 RESID 78 (H): HA 4.942 4.942 4.552 0.390 RESID 78 (H): C 175.189 175.189 174.420 0.769 RESID 78 (H): CA 56.682 56.682 57.143 -0.461 RESID 78 (H): CB 33.541 33.541 31.375 2.166 RESID 78 (H): H 7.224 7.224 7.833 -0.609 RESID 79 (T): N 108.230 108.230 115.235 -7.005 RESID 79 (T): HA 5.261 5.261 4.809 0.452 RESID 79 (T): CA 58.745 58.745 58.088 0.657 RESID 79 (T): CB 69.771 69.771 70.589 -0.818 RESID 79 (T): H 7.336 7.336 7.738 -0.402 RESID 80 (P): C 178.056 178.056 176.888 1.168 RESID 80 (P): CA 65.739 65.739 64.162 1.577 RESID 80 (P): CB 32.701 32.701 31.919 0.782 RESID 81 (K): N 115.265 115.265 116.101 -0.836 RESID 81 (K): HA 3.958 3.958 4.236 -0.278 RESID 81 (K): C 178.900 178.900 177.725 1.175 RESID 81 (K): CA 58.810 58.810 57.094 1.716 RESID 81 (K): CB 32.882 32.882 31.827 1.055 RESID 81 (K): H 8.116 8.116 7.241 0.875 RESID 82 (E): N 120.751 120.751 119.425 1.326 RESID 82 (E): HA 3.969 3.969 4.022 -0.053 RESID 82 (E): C 178.153 178.153 177.395 0.758 RESID 82 (E): CA 58.888 58.888 58.768 0.120 RESID 82 (E): CB 30.285 30.285 29.496 0.789 RESID 82 (E): H 8.011 8.011 7.638 0.373 RESID 83 (L): N 114.989 114.989 117.039 -2.050 RESID 83 (L): HA 4.233 4.233 4.537 -0.304 RESID 83 (L): C 176.322 176.322 177.500 -1.178 RESID 83 (L): CA 54.682 54.682 54.655 0.027 RESID 83 (L): CB 42.442 42.442 43.700 -1.258 RESID 83 (L): H 7.529 7.529 7.384 0.145 RESID 84 (G): N 107.997 107.997 109.327 -1.330 RESID 84 (G): C 174.972 174.972 175.675 -0.703 RESID 84 (G): CA 46.370 46.370 46.079 0.291 RESID 84 (G): H 7.698 7.698 7.627 0.071 RESID 85 (M): N 117.521 117.521 117.911 -0.390 RESID 85 (M): HA 4.204 4.204 4.429 -0.225 RESID 85 (M): C 174.089 174.089 177.410 -3.321 RESID 85 (M): CA 56.804 56.804 54.443 2.361 RESID 85 (M): CB 34.800 34.800 31.178 3.622 RESID 85 (M): H 7.670 7.670 7.859 -0.189 RESID 86 (E): N 120.820 120.820 116.826 3.994 RESID 86 (E): HA 4.450 4.450 3.784 0.666 RESID 86 (E): C 175.089 175.089 176.199 -1.110 RESID 86 (E): CA 56.478 56.478 59.492 -3.014 RESID 86 (E): CB 26.307 26.307 28.195 -1.888 RESID 86 (E): H 9.353 9.353 8.967 0.386 RESID 87 (E): N 119.175 119.175 116.848 2.327 RESID 87 (E): HA 4.305 4.305 4.538 -0.233 RESID 87 (E): C 177.093 177.093 176.662 0.431 RESID 87 (E): CA 58.608 58.608 56.717 1.891 RESID 87 (E): CB 29.985 29.985 30.279 -0.294 RESID 87 (E): H 8.364 8.364 8.387 -0.023 RESID 88 (E): N 118.716 118.716 119.278 -0.562 RESID 88 (E): HA 3.726 3.726 4.364 -0.638 RESID 88 (E): C 174.659 174.659 176.208 -1.549 RESID 88 (E): CA 58.700 58.700 56.407 2.293 RESID 88 (E): CB 26.683 26.683 29.922 -3.239 RESID 88 (E): H 9.388 9.388 8.275 1.113 RESID 89 (D): N 120.183 120.183 121.652 -1.469 RESID 89 (D): HA 4.914 4.914 4.656 0.258 RESID 89 (D): C 174.057 174.057 174.734 -0.677 RESID 89 (D): CA 55.486 55.486 54.439 1.047 RESID 89 (D): CB 42.106 42.106 41.804 0.302 RESID 89 (D): H 8.194 8.194 8.039 0.155 RESID 90 (V): N 116.478 116.478 121.343 -4.865 RESID 90 (V): HA 4.957 4.957 4.715 0.242 RESID 90 (V): C 175.623 175.623 175.055 0.568 RESID 90 (V): CA 61.447 61.447 60.354 1.093 RESID 90 (V): CB 34.964 34.964 34.740 0.224 RESID 90 (V): H 8.207 8.207 8.087 0.120 RESID 91 (I): N 127.324 127.324 120.141 7.183 RESID 91 (I): HA 4.826 4.826 4.741 0.085 RESID 91 (I): C 174.466 174.466 173.378 1.088 RESID 91 (I): CA 59.582 59.582 59.064 0.518 RESID 91 (I): CB 40.923 40.923 41.904 -0.981 RESID 91 (I): H 9.207 9.207 8.783 0.424 RESID 92 (E): N 125.726 125.726 121.857 3.869 RESID 92 (E): HA 4.870 4.870 5.165 -0.295 RESID 92 (E): C 174.828 174.828 175.883 -1.055 RESID 92 (E): CA 55.061 55.061 54.055 1.006 RESID 92 (E): CB 33.312 33.312 34.205 -0.893 RESID 92 (E): H 8.900 8.900 8.500 0.400 RESID 93 (V): N 119.646 119.646 121.963 -2.317 RESID 93 (V): HA 4.219 4.219 4.250 -0.031 RESID 93 (V): C 174.525 174.525 174.430 0.095 RESID 93 (V): CA 59.492 59.492 61.103 -1.611 RESID 93 (V): CB 33.989 33.989 31.362 2.627 RESID 93 (V): H 7.828 7.828 8.337 -0.509 RESID 94 (Y): N 124.262 124.262 125.574 -1.312 RESID 94 (Y): HA 5.188 5.188 4.721 0.467 RESID 94 (Y): C 174.129 174.129 174.302 -0.173 RESID 94 (Y): CA 56.020 56.020 57.507 -1.487 RESID 94 (Y): CB 42.456 42.456 42.911 -0.455 RESID 94 (Y): H 8.597 8.597 8.513 0.084 RESID 95 (Q): N 120.886 120.886 118.481 2.405 RESID 95 (Q): HA 4.580 4.580 4.801 -0.221 RESID 95 (Q): C 176.105 176.105 174.747 1.358 RESID 95 (Q): CA 56.020 56.020 54.215 1.805 RESID 95 (Q): CB 29.442 29.442 32.322 -2.880 RESID 95 (Q): H 8.728 8.728 8.682 0.046 RESID 96 (E): N 124.981 124.981 121.405 3.576 RESID 96 (E): HA 4.363 4.363 4.203 0.160 RESID 96 (E): C 175.936 175.936 176.106 -0.170 RESID 96 (E): CA 56.139 56.139 56.429 -0.290 RESID 96 (E): CB 30.438 30.438 30.216 0.222 RESID 96 (E): H 8.479 8.479 8.464 0.015 RESID 97 (Q): N 122.487 122.487 125.288 -2.801 RESID 97 (Q): HA 4.465 4.465 4.635 -0.170 RESID 97 (Q): C 175.792 175.792 174.983 0.809 RESID 97 (Q): CA 55.806 55.806 54.641 1.165 RESID 97 (Q): CB 29.422 29.422 28.637 0.784 RESID 97 (Q): H 8.796 8.796 8.585 0.211 RESID 98 (T): N 115.543 115.543 115.158 0.385 RESID 98 (T): HA 4.363 4.363 3.950 0.413 RESID 98 (T): C 174.852 174.852 174.861 -0.009 RESID 98 (T): CA 62.051 62.051 63.327 -1.276 RESID 98 (T): CB 69.812 69.812 66.776 3.036 RESID 98 (T): H 8.364 8.364 8.902 -0.538 RESID 99 (G): N 111.338 111.338 106.810 4.528 RESID 99 (G): C 174.274 174.274 174.736 -0.462 RESID 99 (G): CA 45.486 45.486 44.779 0.707 RESID 99 (G): H 8.562 8.562 8.974 -0.412 N HA C CA CB H RESID 6 (D): 3.011 0.142 0.858 -0.200 1.335 0.066 RESID 7 (Q): 1.091 -0.006 -0.905 0.372 -0.229 0.209 RESID 8 (E): -0.224 0.003 -0.431 -0.177 -0.015 -0.237 RESID 9 (A): -1.266 0.042 -0.855 -1.050 -0.067 -0.263 RESID 10 (K): 2.526 0.401 ----- -2.819 1.563 0.249 RESID 11 (P): ----- ----- 0.640 0.041 -0.077 ----- RESID 12 (S): 2.188 0.060 0.233 -0.308 0.209 0.328 RESID 13 (T): -0.813 0.358 0.179 -1.151 2.160 0.229 RESID 14 (E): 7.831 0.330 -0.195 -0.855 2.241 -0.120 RESID 15 (D): 5.618 0.433 -0.350 -0.912 0.783 0.275 RESID 16 (L): 3.016 -0.068 -0.056 -0.764 -0.784 1.022 RESID 17 (G): -4.863 ----- -0.277 1.114 ----- 0.011 RESID 18 (D): -0.997 -0.125 -0.859 -0.184 -0.536 0.738 RESID 19 (K): -3.665 0.213 -0.955 -0.936 -0.129 -0.192 RESID 20 (K): 1.417 0.173 -0.123 -0.631 -0.101 0.234 RESID 21 (E): 4.385 0.303 0.175 -0.352 3.313 -0.157 RESID 22 (G): 3.116 ----- -1.543 -0.414 ----- 0.354 RESID 23 (E): 1.174 -0.303 -0.885 1.492 -1.416 0.337 RESID 24 (Y): 2.945 -0.133 1.172 1.435 0.080 0.654 RESID 25 (I): 2.883 0.099 -1.765 -0.174 1.493 0.082 RESID 26 (K): 3.382 0.072 -0.883 -0.048 0.319 -0.228 RESID 27 (L): 1.187 ----- -0.807 -2.980 4.203 1.345 RESID 28 (K): -6.064 ----- -2.211 -1.196 1.332 0.697 RESID 29 (V): -0.329 0.443 0.541 -0.219 -0.910 0.835 RESID 30 (I): -0.107 0.501 -0.377 -0.770 1.175 0.153 RESID 31 (G): -0.192 ----- 0.011 -0.557 ----- -0.216 RESID 32 (Q): 1.229 0.064 -1.200 -0.691 0.310 0.307 RESID 33 (D): 0.879 -0.075 0.831 -0.033 -0.692 0.232 RESID 34 (S): -1.311 -0.021 0.212 1.900 -0.499 0.403 RESID 35 (S): 1.062 ----- -0.917 0.550 0.376 0.263 RESID 36 (E): -3.162 0.423 -1.218 -0.355 1.824 -0.098 RESID 37 (I): 0.772 0.029 -0.881 -0.789 1.592 -0.111 RESID 38 (H): -1.220 ----- 0.002 0.447 1.350 -0.227 RESID 39 (F): -1.913 ----- -1.611 -1.076 4.456 1.144 RESID 40 (K): -2.681 0.969 ----- -0.794 2.115 1.361 RESID 41 (V): -0.051 0.268 -0.365 -0.333 -0.506 0.538 RESID 42 (K): 0.727 0.283 2.390 0.058 -0.126 0.313 RESID 43 (M): -0.811 -0.236 -0.684 1.358 0.473 -0.072 RESID 44 (T): 20.932 -0.101 -0.659 -1.039 -1.160 -1.160 RESID 45 (T): 6.581 -0.130 -1.734 1.414 -0.199 -1.015 RESID 46 (H): 4.701 0.205 1.383 1.174 -0.711 0.149 RESID 47 (L): 1.797 0.190 -1.302 -1.365 -0.291 0.786 RESID 48 (K): 2.523 1.377 -2.209 0.527 1.412 0.481 RESID 49 (K): -5.058 -0.040 -0.277 -0.607 -0.661 0.188 RESID 50 (L): -0.295 -0.368 -0.991 0.263 0.161 -0.895 RESID 51 (K): -1.255 0.302 -0.299 -4.352 -1.416 -0.954 RESID 52 (E): -2.561 -0.135 -0.194 0.048 0.383 0.292 RESID 53 (S): -0.784 0.040 -0.158 -0.608 -0.007 -0.503 RESID 54 (Y): 0.549 0.164 -0.764 1.280 0.181 0.413 RESID 55 (C): -0.546 -0.217 -0.068 4.203 7.848 -0.053 RESID 56 (Q): -3.846 0.144 0.235 -0.515 -0.486 -0.296 RESID 57 (R): 2.902 -0.091 -0.665 0.395 -0.131 0.254 RESID 58 (Q): -3.013 -0.052 -0.843 -0.270 1.031 0.103 RESID 59 (G): 0.975 ----- 0.489 1.124 ----- 0.175 RESID 60 (V): -3.774 0.287 ----- -0.853 -0.556 -0.092 RESID 61 (P): ----- ----- 1.048 -0.265 -0.028 ----- RESID 62 (M): 6.551 0.623 0.108 -0.589 0.662 0.404 RESID 63 (N): -4.119 0.124 -1.095 -1.460 -0.185 -0.034 RESID 64 (S): -2.954 0.159 -0.931 -1.818 0.963 0.116 RESID 65 (L): 2.162 0.265 0.108 -0.157 0.427 0.122 RESID 66 (R): 2.103 -0.456 -0.783 -0.066 0.075 0.305 RESID 67 (F): 3.294 -0.805 -0.949 -0.455 -1.126 0.332 RESID 68 (L): 7.561 0.152 1.043 -0.619 0.543 1.082 RESID 69 (F): -0.713 0.071 -0.290 -1.115 -0.664 0.886 RESID 70 (E): 3.536 -0.139 0.118 -0.370 -1.080 0.256 RESID 71 (G): 0.373 ----- -1.003 0.119 ----- 0.777 RESID 72 (Q): -1.158 0.431 -0.999 -1.741 2.440 0.073 RESID 73 (R): 0.172 -0.031 0.650 1.615 -1.430 0.437 RESID 74 (I): 8.251 0.078 ----- 2.459 -1.144 0.446 RESID 75 (A): 15.661 ----- -1.301 -0.662 -1.444 2.714 RESID 76 (D): 1.005 ----- -1.067 0.170 -0.571 0.008 RESID 77 (N): -8.830 -0.414 1.256 -0.283 -1.304 -0.468 RESID 78 (H): 0.054 0.390 0.769 -0.461 2.166 -0.609 RESID 79 (T): -7.005 0.452 ----- 0.657 -0.818 -0.402 RESID 80 (P): ----- ----- 1.168 1.577 0.782 ----- RESID 81 (K): -0.836 -0.278 1.175 1.716 1.055 0.875 RESID 82 (E): 1.326 -0.053 0.758 0.120 0.789 0.373 RESID 83 (L): -2.050 -0.304 -1.178 0.027 -1.258 0.145 RESID 84 (G): -1.330 ----- -0.703 0.291 ----- 0.071 RESID 85 (M): -0.390 -0.225 -3.321 2.361 3.622 -0.189 RESID 86 (E): 3.994 0.666 -1.110 -3.014 -1.888 0.386 RESID 87 (E): 2.327 -0.233 0.431 1.891 -0.294 -0.023 RESID 88 (E): -0.562 -0.638 -1.549 2.293 -3.239 1.113 RESID 89 (D): -1.469 0.258 -0.677 1.047 0.302 0.155 RESID 90 (V): -4.865 0.242 0.568 1.093 0.224 0.120 RESID 91 (I): 7.183 0.085 1.088 0.518 -0.981 0.424 RESID 92 (E): 3.869 -0.295 -1.055 1.006 -0.893 0.400 RESID 93 (V): -2.317 -0.031 0.095 -1.611 2.627 -0.509 RESID 94 (Y): -1.312 0.467 -0.173 -1.487 -0.455 0.084 RESID 95 (Q): 2.405 -0.221 1.358 1.805 -2.880 0.046 RESID 96 (E): 3.576 0.160 -0.170 -0.290 0.222 0.015 RESID 97 (Q): -2.801 -0.170 0.809 1.165 0.784 0.211 RESID 98 (T): 0.385 0.413 -0.009 -1.276 3.036 -0.538 RESID 99 (G): 4.528 ----- -0.462 0.707 ----- -0.412 DATA CS_STAT_INFO N RMS: 4.256 ppm Count: 92 Average Difference: -0.845 +/- 4.194 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 92 Average Difference: -0.101 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.002 ppm Count: 90 Average Difference: 0.287 +/- 0.965 ppm DATA CS_STAT_INFO CA RMS: 1.275 ppm Count: 95 Average Difference: 0.076 +/- 1.279 ppm DATA CS_STAT_INFO CB RMS: 1.644 ppm Count: 88 Average Difference: -0.355 +/- 1.614 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 92 Average Difference: -0.193 +/- 0.548 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 5 (S): N 116.253 116.253 116.939 -0.686 RESID 5 (S): HA 4.435 4.435 4.260 0.175 RESID 5 (S): C 175.527 175.527 175.211 0.316 RESID 5 (S): CA 58.538 58.538 60.566 -2.028 RESID 5 (S): CB 63.767 63.767 63.170 0.597 RESID 5 (S): H 8.339 8.339 8.165 0.174 RESID 6 (D): N 122.167 122.167 118.857 3.310 RESID 6 (D): HA 4.609 4.609 4.639 -0.030 RESID 6 (D): C 175.984 175.984 176.042 -0.058 RESID 6 (D): CA 54.709 54.709 54.443 0.266 RESID 6 (D): CB 40.938 40.938 41.411 -0.473 RESID 6 (D): H 8.374 8.374 8.161 0.213 RESID 7 (Q): N 119.425 119.425 119.393 0.032 RESID 7 (Q): HA 4.333 4.333 4.236 0.097 RESID 7 (Q): C 175.647 175.647 174.386 1.261 RESID 7 (Q): CA 56.030 56.030 56.468 -0.438 RESID 7 (Q): CB 29.352 29.352 29.579 -0.227 RESID 7 (Q): H 8.246 8.246 7.486 0.760 RESID 8 (E): N 121.318 121.318 120.333 0.985 RESID 8 (E): HA 4.260 4.260 4.495 -0.235 RESID 8 (E): C 175.671 175.671 175.002 0.669 RESID 8 (E): CA 56.413 56.413 55.312 1.101 RESID 8 (E): CB 30.257 30.257 30.666 -0.409 RESID 8 (E): H 8.292 8.292 8.091 0.201 RESID 9 (A): N 125.112 125.112 124.195 0.917 RESID 9 (A): HA 4.304 4.304 4.543 -0.239 RESID 9 (A): C 176.900 176.900 176.385 0.515 RESID 9 (A): CA 52.340 52.340 52.352 -0.012 RESID 9 (A): CB 19.157 19.157 19.472 -0.315 RESID 9 (A): H 8.256 8.256 8.466 -0.210 RESID 10 (K): N 122.022 122.022 121.731 0.291 RESID 10 (K): HA 4.624 4.624 4.686 -0.062 RESID 10 (K): CA 54.024 54.024 53.753 0.271 RESID 10 (K): CB 32.507 32.507 33.049 -0.542 RESID 10 (K): H 8.304 8.304 8.233 0.071 RESID 11 (P): C 176.611 176.611 176.195 0.416 RESID 11 (P): CA 62.980 62.980 62.697 0.284 RESID 11 (P): CB 32.158 32.158 32.268 -0.110 RESID 12 (S): N 116.675 116.675 115.510 1.165 RESID 12 (S): HA 4.508 4.508 4.477 0.031 RESID 12 (S): C 174.635 174.635 174.374 0.261 RESID 12 (S): CA 58.109 58.109 59.309 -1.200 RESID 12 (S): CB 63.719 63.719 63.317 0.402 RESID 12 (S): H 8.597 8.597 8.326 0.271 RESID 13 (T): N 115.633 115.633 116.375 -0.742 RESID 13 (T): HA 4.362 4.362 4.471 -0.109 RESID 13 (T): C 174.250 174.250 173.539 0.711 RESID 13 (T): CA 61.927 61.927 61.817 0.110 RESID 13 (T): CB 69.536 69.536 69.629 -0.093 RESID 13 (T): H 8.257 8.257 7.962 0.295 RESID 14 (E): N 122.868 122.868 123.578 -0.710 RESID 14 (E): HA 4.275 4.275 4.389 -0.114 RESID 14 (E): C 175.478 175.478 175.809 -0.331 RESID 14 (E): CA 56.605 56.605 56.436 0.169 RESID 14 (E): CB 30.353 30.353 30.037 0.316 RESID 14 (E): H 8.390 8.390 8.580 -0.190 RESID 15 (D): N 121.875 121.875 119.138 2.737 RESID 15 (D): HA 4.638 4.638 4.218 0.420 RESID 15 (D): C 175.936 175.936 174.794 1.142 RESID 15 (D): CA 54.153 54.153 55.273 -1.120 RESID 15 (D): CB 41.206 41.206 39.317 1.889 RESID 15 (D): H 8.420 8.420 7.932 0.488 RESID 16 (L): N 123.427 123.427 115.330 8.097 RESID 16 (L): HA 4.348 4.348 4.830 -0.482 RESID 16 (L): C 177.791 177.791 176.568 1.223 RESID 16 (L): CA 55.211 55.211 53.419 1.792 RESID 16 (L): CB 42.115 42.115 43.367 -1.252 RESID 16 (L): H 8.386 8.386 7.758 0.628 RESID 17 (G): N 108.798 108.798 107.323 1.475 RESID 17 (G): C 173.623 173.623 173.806 -0.183 RESID 17 (G): CA 45.514 45.514 45.129 0.385 RESID 17 (G): H 8.478 8.478 8.873 -0.395 RESID 18 (D): N 120.345 120.345 121.212 -0.867 RESID 18 (D): HA 4.406 4.406 4.487 -0.081 RESID 18 (D): C 176.057 176.057 177.982 -1.925 RESID 18 (D): CA 54.292 54.292 54.897 -0.605 RESID 18 (D): CB 41.126 41.126 41.248 -0.122 RESID 18 (D): H 8.238 8.238 8.697 -0.459 RESID 19 (K): N 121.168 121.168 116.484 4.684 RESID 19 (K): HA 4.347 4.347 3.900 0.447 RESID 19 (K): C 176.370 176.370 176.988 -0.618 RESID 19 (K): CA 56.264 56.264 58.619 -2.355 RESID 19 (K): CB 32.487 32.487 30.873 1.614 RESID 19 (K): H 8.310 8.310 8.585 -0.275 RESID 20 (K): N 122.016 122.016 120.006 2.010 RESID 20 (K): HA 4.319 4.319 4.186 0.133 RESID 20 (K): C 176.394 176.394 176.819 -0.425 RESID 20 (K): CA 56.418 56.418 57.339 -0.921 RESID 20 (K): CB 32.520 32.520 33.394 -0.874 RESID 20 (K): H 8.374 8.374 8.090 0.284 RESID 21 (E): N 121.742 121.742 116.597 5.145 RESID 21 (E): HA 4.319 4.319 4.063 0.256 RESID 21 (E): C 176.514 176.514 176.065 0.449 RESID 21 (E): CA 56.828 56.828 57.287 -0.459 RESID 21 (E): CB 30.076 30.076 29.272 0.804 RESID 21 (E): H 8.504 8.504 8.545 -0.041 RESID 22 (G): N 109.504 109.504 108.235 1.269 RESID 22 (G): C 173.069 173.069 173.138 -0.069 RESID 22 (G): CA 45.249 45.249 44.614 0.635 RESID 22 (G): H 8.457 8.457 8.130 0.327 RESID 23 (E): N 119.664 119.664 120.096 -0.432 RESID 23 (E): HA 4.261 4.261 4.421 -0.160 RESID 23 (E): C 173.912 173.912 175.997 -2.085 RESID 23 (E): CA 56.669 56.669 56.672 -0.003 RESID 23 (E): CB 30.833 30.833 30.509 0.325 RESID 23 (E): H 8.262 8.262 8.411 -0.148 RESID 24 (Y): N 119.210 119.210 118.910 0.300 RESID 24 (Y): HA 5.117 5.117 5.614 -0.497 RESID 24 (Y): C 175.310 175.310 174.319 0.991 RESID 24 (Y): CA 57.383 57.383 55.703 1.681 RESID 24 (Y): CB 41.585 41.585 41.574 0.011 RESID 24 (Y): H 8.355 8.355 8.117 0.238 RESID 25 (I): N 116.730 116.730 119.270 -2.540 RESID 25 (I): HA 4.827 4.827 4.569 0.258 RESID 25 (I): C 173.060 173.060 174.167 -1.107 RESID 25 (I): CA 59.604 59.604 59.975 -0.371 RESID 25 (I): CB 42.839 42.839 42.243 0.596 RESID 25 (I): H 9.202 9.202 9.204 -0.002 RESID 26 (K): N 123.966 123.966 126.772 -2.806 RESID 26 (K): HA 4.696 4.696 4.555 0.141 RESID 26 (K): C 175.118 175.118 175.288 -0.170 RESID 26 (K): CA 55.041 55.041 56.015 -0.974 RESID 26 (K): CB 33.756 33.756 31.107 2.649 RESID 26 (K): H 8.622 8.622 8.478 0.144 RESID 27 (L): N 124.075 124.075 126.775 -2.700 RESID 27 (L): C 175.478 175.478 175.716 -0.238 RESID 27 (L): CA 52.900 52.900 54.616 -1.716 RESID 27 (L): CB 46.626 46.626 44.349 2.277 RESID 27 (L): H 8.987 8.987 8.028 0.959 RESID 28 (K): N 120.606 120.606 125.317 -4.711 RESID 28 (K): C 173.695 173.695 175.350 -1.655 RESID 28 (K): CA 54.972 54.972 55.076 -0.104 RESID 28 (K): CB 34.937 34.937 34.106 0.831 RESID 28 (K): H 8.657 8.657 8.270 0.387 RESID 29 (V): N 123.987 123.987 124.926 -0.939 RESID 29 (V): HA 5.088 5.088 4.576 0.512 RESID 29 (V): C 175.695 175.695 174.449 1.246 RESID 29 (V): CA 61.182 61.182 60.307 0.875 RESID 29 (V): CB 32.339 32.339 36.040 -3.701 RESID 29 (V): H 9.149 9.149 8.551 0.598 RESID 30 (I): N 127.926 127.926 124.846 3.080 RESID 30 (I): HA 5.030 5.030 4.535 0.495 RESID 30 (I): C 175.551 175.551 176.017 -0.466 RESID 30 (I): CA 59.870 59.870 60.136 -0.266 RESID 30 (I): CB 39.820 39.820 39.060 0.760 RESID 30 (I): H 9.090 9.090 8.571 0.519 RESID 31 (G): N 113.156 113.156 112.931 0.225 RESID 31 (G): C 175.093 175.093 174.648 0.445 RESID 31 (G): CA 44.070 44.070 43.958 0.112 RESID 31 (G): H 8.516 8.516 8.896 -0.380 RESID 32 (Q): N 120.338 120.338 115.869 4.469 RESID 32 (Q): HA 4.159 4.159 4.212 -0.053 RESID 32 (Q): C 175.647 175.647 175.792 -0.145 RESID 32 (Q): CA 57.837 57.837 57.250 0.587 RESID 32 (Q): CB 28.734 28.734 28.819 -0.085 RESID 32 (Q): H 8.768 8.768 8.505 0.263 RESID 33 (D): N 118.307 118.307 118.204 0.103 RESID 33 (D): HA 4.580 4.580 4.660 -0.080 RESID 33 (D): C 176.032 176.032 175.682 0.350 RESID 33 (D): CA 53.418 53.418 52.979 0.439 RESID 33 (D): CB 39.852 39.852 40.446 -0.594 RESID 33 (D): H 8.398 8.398 7.958 0.440 RESID 34 (S): N 111.037 111.037 112.933 -1.896 RESID 34 (S): HA 4.087 4.087 4.126 -0.039 RESID 34 (S): C 173.159 173.159 173.370 -0.211 RESID 34 (S): CA 60.368 60.368 59.604 0.764 RESID 34 (S): CB 62.204 62.204 62.051 0.153 RESID 34 (S): H 8.040 8.040 7.778 0.262 RESID 35 (S): N 117.267 117.267 116.837 0.430 RESID 35 (S): C 173.159 173.159 174.205 -1.046 RESID 35 (S): CA 58.667 58.667 58.825 -0.158 RESID 35 (S): CB 63.898 63.898 63.758 0.140 RESID 35 (S): H 8.105 8.105 7.856 0.249 RESID 36 (E): N 121.678 121.678 124.291 -2.613 RESID 36 (E): HA 5.146 5.146 4.506 0.640 RESID 36 (E): C 174.881 174.881 175.912 -1.031 RESID 36 (E): CA 55.269 55.269 55.996 -0.727 RESID 36 (E): CB 32.437 32.437 31.080 1.357 RESID 36 (E): H 8.614 8.614 8.705 -0.091 RESID 37 (I): N 124.257 124.257 124.472 -0.215 RESID 37 (I): HA 4.449 4.449 4.192 0.257 RESID 37 (I): C 174.129 174.129 174.627 -0.498 RESID 37 (I): CA 60.106 60.106 60.560 -0.454 RESID 37 (I): CB 41.028 41.028 40.135 0.893 RESID 37 (I): H 8.707 8.707 8.643 0.064 RESID 38 (H): N 125.315 125.315 124.577 0.738 RESID 38 (H): C 174.347 174.347 173.910 0.437 RESID 38 (H): CA 54.878 54.878 54.621 0.257 RESID 38 (H): CB 32.199 32.199 30.203 1.996 RESID 38 (H): H 8.688 8.688 8.322 0.366 RESID 39 (F): N 119.811 119.811 120.752 -0.941 RESID 39 (F): C 173.575 173.575 175.950 -2.375 RESID 39 (F): CA 57.129 57.129 56.884 0.245 RESID 39 (F): CB 44.320 44.320 39.989 4.331 RESID 39 (F): H 9.123 9.123 7.782 1.341 RESID 40 (K): N 123.737 123.737 121.927 1.810 RESID 40 (K): HA 5.320 5.320 4.699 0.621 RESID 40 (K): CA 55.551 55.551 57.088 -1.537 RESID 40 (K): CB 33.675 33.675 32.237 1.438 RESID 40 (K): H 8.787 8.787 8.534 0.253 RESID 41 (V): N 119.542 119.542 119.186 0.356 RESID 41 (V): HA 4.986 4.986 4.740 0.246 RESID 41 (V): C 173.864 173.864 174.910 -1.046 RESID 41 (V): CA 58.689 58.689 59.619 -0.930 RESID 41 (V): CB 35.616 35.616 35.922 -0.306 RESID 41 (V): H 9.154 9.154 8.723 0.431 RESID 42 (K): N 122.112 122.112 121.737 0.375 RESID 42 (K): HA 4.580 4.580 4.375 0.205 RESID 42 (K): C 178.875 178.875 177.051 1.824 RESID 42 (K): CA 56.242 56.242 57.480 -1.238 RESID 42 (K): CB 33.043 33.043 32.864 0.180 RESID 42 (K): H 8.596 8.596 8.376 0.220 RESID 43 (M): N 119.555 119.555 124.385 -4.830 RESID 43 (M): HA 4.145 4.145 4.382 -0.237 RESID 43 (M): C 176.131 176.131 177.291 -1.160 RESID 43 (M): CA 57.384 57.384 56.995 0.389 RESID 43 (M): CB 32.289 32.289 33.063 -0.774 RESID 43 (M): H 8.578 8.578 8.323 0.255 RESID 44 (T): N 136.035 136.035 112.807 23.228 RESID 44 (T): HA 4.362 4.362 4.304 0.058 RESID 44 (T): C 174.057 174.057 174.467 -0.410 RESID 44 (T): CA 59.896 59.896 62.394 -2.498 RESID 44 (T): CB 68.760 68.760 69.705 -0.945 RESID 44 (T): H 7.011 7.011 8.648 -1.637 RESID 45 (T): N 120.731 120.731 112.062 8.669 RESID 45 (T): HA 4.188 4.188 4.547 -0.359 RESID 45 (T): C 173.535 173.535 173.834 -0.299 RESID 45 (T): CA 63.158 63.158 58.934 4.224 RESID 45 (T): CB 69.690 69.690 71.764 -2.074 RESID 45 (T): H 7.266 7.266 8.013 -0.747 RESID 46 (H): N 125.685 125.685 118.273 7.412 RESID 46 (H): HA 4.798 4.798 4.626 0.172 RESID 46 (H): C 177.888 177.888 176.395 1.493 RESID 46 (H): CA 56.136 56.136 55.627 0.510 RESID 46 (H): CB 29.550 29.550 30.384 -0.834 RESID 46 (H): H 8.797 8.797 8.720 0.077 RESID 47 (L): N 124.554 124.554 124.532 0.022 RESID 47 (L): HA 4.029 4.029 4.042 -0.013 RESID 47 (L): C 176.800 176.800 178.367 -1.567 RESID 47 (L): CA 55.963 55.963 57.562 -1.599 RESID 47 (L): CB 40.936 40.936 41.484 -0.548 RESID 47 (L): H 9.372 9.372 8.599 0.773 RESID 48 (K): N 121.400 121.400 118.892 2.508 RESID 48 (K): HA 5.146 5.146 3.934 1.212 RESID 48 (K): C 176.418 176.418 179.049 -2.631 RESID 48 (K): CA 60.493 60.493 59.895 0.598 RESID 48 (K): CB 33.242 33.242 32.306 0.936 RESID 48 (K): H 8.599 8.599 8.315 0.284 RESID 49 (K): N 114.215 114.215 118.815 -4.600 RESID 49 (K): HA 4.130 4.130 4.060 0.070 RESID 49 (K): C 178.635 178.635 178.494 0.141 RESID 49 (K): CA 58.454 58.454 58.674 -0.220 RESID 49 (K): CB 31.756 31.756 32.349 -0.593 RESID 49 (K): H 7.627 7.627 7.240 0.387 RESID 50 (L): N 121.526 121.526 121.874 -0.348 RESID 50 (L): HA 3.695 3.695 3.843 -0.148 RESID 50 (L): C 177.117 177.117 178.367 -1.250 RESID 50 (L): CA 58.437 58.437 57.974 0.463 RESID 50 (L): CB 41.829 41.829 41.637 0.192 RESID 50 (L): H 6.790 6.790 8.117 -1.327 RESID 51 (K): N 118.154 118.154 118.347 -0.193 RESID 51 (K): HA 4.463 4.463 4.003 0.460 RESID 51 (K): C 178.273 178.273 178.572 -0.299 RESID 51 (K): CA 55.933 55.933 59.743 -3.810 RESID 51 (K): CB 30.924 30.924 32.269 -1.345 RESID 51 (K): H 7.588 7.588 8.430 -0.842 RESID 52 (E): N 117.546 117.546 120.361 -2.815 RESID 52 (E): HA 3.985 3.985 4.095 -0.110 RESID 52 (E): C 178.996 178.996 178.766 0.230 RESID 52 (E): CA 59.648 59.648 59.327 0.321 RESID 52 (E): CB 29.985 29.985 29.495 0.490 RESID 52 (E): H 8.504 8.504 7.698 0.806 RESID 53 (S): N 115.472 115.472 116.159 -0.687 RESID 53 (S): HA 4.319 4.319 4.112 0.207 RESID 53 (S): C 176.755 176.755 176.747 0.008 RESID 53 (S): CA 61.886 61.886 61.993 -0.107 RESID 53 (S): CB 63.186 63.186 62.689 0.497 RESID 53 (S): H 7.981 7.981 8.409 -0.428 RESID 54 (Y): N 122.429 122.429 120.949 1.480 RESID 54 (Y): HA 4.478 4.478 4.263 0.215 RESID 54 (Y): C 176.948 176.948 178.155 -1.207 RESID 54 (Y): CA 63.306 63.306 62.177 1.129 RESID 54 (Y): CB 38.584 38.584 38.108 0.476 RESID 54 (Y): H 8.867 8.867 7.926 0.941 RESID 55 (C): N 117.318 117.318 117.663 -0.345 RESID 55 (C): HA 3.971 3.971 4.338 -0.367 RESID 55 (C): C 176.876 176.876 177.103 -0.227 RESID 55 (C): CA 65.025 65.025 60.018 5.007 RESID 55 (C): CB 33.852 33.852 26.550 7.302 RESID 55 (C): H 8.698 8.698 7.840 0.858 RESID 56 (Q): N 119.033 119.033 121.897 -2.864 RESID 56 (Q): HA 4.145 4.145 4.046 0.099 RESID 56 (Q): C 178.635 178.635 179.472 -0.837 RESID 56 (Q): CA 58.669 58.669 58.812 -0.143 RESID 56 (Q): CB 28.183 28.183 28.258 -0.075 RESID 56 (Q): H 8.347 8.347 8.711 -0.364 RESID 57 (R): N 119.910 119.910 117.694 2.216 RESID 57 (R): HA 4.058 4.058 4.042 0.016 RESID 57 (R): C 177.912 177.912 177.371 0.541 RESID 57 (R): CA 58.569 58.569 58.416 0.153 RESID 57 (R): CB 29.700 29.700 29.463 0.237 RESID 57 (R): H 8.046 8.046 8.140 -0.094 RESID 58 (Q): N 114.130 114.130 118.578 -4.448 RESID 58 (Q): HA 4.304 4.304 4.321 -0.017 RESID 58 (Q): C 176.057 176.057 176.404 -0.347 RESID 58 (Q): CA 55.090 55.090 55.866 -0.776 RESID 58 (Q): CB 29.810 29.810 29.820 -0.010 RESID 58 (Q): H 7.866 7.866 7.708 0.158 RESID 59 (G): N 109.643 109.643 108.405 1.238 RESID 59 (G): C 174.442 174.442 174.132 0.310 RESID 59 (G): CA 46.626 46.626 45.259 1.367 RESID 59 (G): H 7.976 7.976 7.722 0.254 RESID 60 (V): N 112.094 112.094 115.993 -3.899 RESID 60 (V): HA 4.957 4.957 4.694 0.263 RESID 60 (V): CA 57.494 57.494 58.614 -1.120 RESID 60 (V): CB 32.992 32.992 33.028 -0.036 RESID 60 (V): H 7.670 7.670 7.823 -0.153 RESID 61 (P): C 178.680 178.680 177.815 0.865 RESID 61 (P): CA 62.300 62.300 62.523 -0.223 RESID 61 (P): CB 32.639 32.639 32.399 0.240 RESID 62 (M): N 124.414 124.414 115.558 8.856 RESID 62 (M): HA 4.797 4.797 4.218 0.579 RESID 62 (M): C 177.068 177.068 175.627 1.441 RESID 62 (M): CA 58.255 58.255 57.682 0.573 RESID 62 (M): CB 32.639 32.639 32.468 0.171 RESID 62 (M): H 9.008 9.008 8.470 0.538 RESID 63 (N): N 113.031 113.031 113.549 -0.518 RESID 63 (N): HA 4.696 4.696 4.820 -0.124 RESID 63 (N): C 175.286 175.286 175.303 -0.017 RESID 63 (N): CA 53.809 53.809 52.574 1.235 RESID 63 (N): CB 37.227 37.227 38.461 -1.234 RESID 63 (N): H 8.451 8.451 8.063 0.388 RESID 64 (S): N 112.995 112.995 114.554 -1.559 RESID 64 (S): HA 4.522 4.522 4.681 -0.159 RESID 64 (S): C 172.997 172.997 173.269 -0.272 RESID 64 (S): CA 59.459 59.459 59.251 0.208 RESID 64 (S): CB 64.834 64.834 65.118 -0.284 RESID 64 (S): H 7.970 7.970 7.978 -0.008 RESID 65 (L): N 120.891 120.891 117.515 3.376 RESID 65 (L): HA 5.130 5.130 4.927 0.203 RESID 65 (L): C 175.213 175.213 174.112 1.101 RESID 65 (L): CA 53.583 53.583 53.892 -0.309 RESID 65 (L): CB 46.172 46.172 44.550 1.622 RESID 65 (L): H 7.341 7.341 7.414 -0.073 RESID 66 (R): N 119.991 119.991 117.745 2.246 RESID 66 (R): HA 4.190 4.190 4.816 -0.626 RESID 66 (R): C 172.587 172.587 174.443 -1.856 RESID 66 (R): CA 54.557 54.557 54.790 -0.233 RESID 66 (R): CB 33.286 33.286 34.206 -0.920 RESID 66 (R): H 8.974 8.974 8.977 -0.003 RESID 67 (F): N 122.487 122.487 122.319 0.168 RESID 67 (F): HA 4.957 4.957 5.368 -0.411 RESID 67 (F): C 173.744 173.744 173.399 0.345 RESID 67 (F): CA 56.283 56.283 57.294 -1.011 RESID 67 (F): CB 40.709 40.709 41.566 -0.857 RESID 67 (F): H 8.928 8.928 8.631 0.297 RESID 68 (L): N 124.052 124.052 124.488 -0.436 RESID 68 (L): HA 5.304 5.304 4.895 0.409 RESID 68 (L): C 175.526 175.526 174.361 1.165 RESID 68 (L): CA 53.728 53.728 52.859 0.869 RESID 68 (L): CB 46.344 46.344 46.035 0.309 RESID 68 (L): H 9.751 9.751 8.494 1.257 RESID 69 (F): N 119.373 119.373 120.328 -0.955 RESID 69 (F): HA 5.217 5.217 4.689 0.528 RESID 69 (F): C 174.539 174.539 174.699 -0.160 RESID 69 (F): CA 56.728 56.728 56.343 0.385 RESID 69 (F): CB 41.792 41.792 41.452 0.340 RESID 69 (F): H 9.031 9.031 8.762 0.269 RESID 70 (E): N 128.939 128.939 129.244 -0.305 RESID 70 (E): HA 3.582 3.582 3.635 -0.053 RESID 70 (E): C 176.365 176.365 176.035 0.330 RESID 70 (E): CA 56.675 56.675 57.077 -0.402 RESID 70 (E): CB 26.910 26.910 27.982 -1.072 RESID 70 (E): H 9.409 9.409 8.566 0.843 RESID 71 (G): N 103.224 103.224 103.979 -0.755 RESID 71 (G): C 173.141 173.141 174.148 -1.007 RESID 71 (G): CA 45.367 45.367 45.047 0.320 RESID 71 (G): H 8.854 8.854 8.028 0.826 RESID 72 (Q): N 120.527 120.527 120.431 0.096 RESID 72 (Q): HA 4.629 4.629 4.325 0.304 RESID 72 (Q): C 174.804 174.804 175.293 -0.489 RESID 72 (Q): CA 53.765 53.765 54.875 -1.110 RESID 72 (Q): CB 30.891 30.891 29.961 0.930 RESID 72 (Q): H 8.017 8.017 8.033 -0.016 RESID 73 (R): N 125.113 125.113 124.538 0.575 RESID 73 (R): HA 4.392 4.392 4.249 0.143 RESID 73 (R): C 176.538 176.538 175.475 1.063 RESID 73 (R): CA 57.174 57.174 56.737 0.437 RESID 73 (R): CB 30.305 30.305 30.681 -0.376 RESID 73 (R): H 8.844 8.844 8.577 0.267 RESID 74 (I): N 126.660 126.660 119.856 6.804 RESID 74 (I): HA 4.537 4.537 4.431 0.106 RESID 74 (I): CA 61.150 61.150 58.873 2.277 RESID 74 (I): CB 39.121 39.121 41.071 -1.950 RESID 74 (I): H 8.992 8.992 8.091 0.901 RESID 75 (A): N 139.516 139.516 123.718 15.798 RESID 75 (A): C 177.623 177.623 178.870 -1.247 RESID 75 (A): CA 50.743 50.743 51.459 -0.716 RESID 75 (A): CB 18.447 18.447 19.772 -1.325 RESID 75 (A): H 10.936 10.936 8.213 2.723 RESID 76 (D): N 120.389 120.389 119.531 0.858 RESID 76 (D): C 175.743 175.743 176.497 -0.754 RESID 76 (D): CA 57.088 57.088 56.811 0.277 RESID 76 (D): CB 40.148 40.148 40.695 -0.547 RESID 76 (D): H 8.775 8.775 8.849 -0.074 RESID 77 (N): N 109.444 109.444 115.819 -6.375 RESID 77 (N): HA 4.334 4.334 4.674 -0.340 RESID 77 (N): C 175.671 175.671 174.562 1.109 RESID 77 (N): CA 51.974 51.974 52.793 -0.819 RESID 77 (N): CB 37.342 37.342 37.811 -0.469 RESID 77 (N): H 7.784 7.784 8.260 -0.476 RESID 78 (H): N 119.768 119.768 122.487 -2.719 RESID 78 (H): HA 4.942 4.942 4.462 0.480 RESID 78 (H): C 175.189 175.189 173.960 1.229 RESID 78 (H): CA 56.682 56.682 57.614 -0.932 RESID 78 (H): CB 33.541 33.541 30.412 3.130 RESID 78 (H): H 7.224 7.224 7.988 -0.764 RESID 79 (T): N 108.230 108.230 120.714 -12.484 RESID 79 (T): HA 5.261 5.261 4.952 0.309 RESID 79 (T): CA 58.745 58.745 58.530 0.215 RESID 79 (T): CB 69.771 69.771 70.815 -1.044 RESID 79 (T): H 7.336 7.336 7.976 -0.640 RESID 80 (P): C 178.056 178.056 177.428 0.628 RESID 80 (P): CA 65.739 65.739 64.775 0.964 RESID 80 (P): CB 32.701 32.701 32.268 0.433 RESID 81 (K): N 115.265 115.265 117.053 -1.788 RESID 81 (K): HA 3.958 3.958 4.155 -0.197 RESID 81 (K): C 178.900 178.900 179.415 -0.515 RESID 81 (K): CA 58.810 58.810 59.146 -0.336 RESID 81 (K): CB 32.882 32.882 31.650 1.232 RESID 81 (K): H 8.116 8.116 7.605 0.511 RESID 82 (E): N 120.751 120.751 121.880 -1.129 RESID 82 (E): HA 3.969 3.969 4.135 -0.166 RESID 82 (E): C 178.153 178.153 177.755 0.398 RESID 82 (E): CA 58.888 58.888 58.537 0.351 RESID 82 (E): CB 30.285 30.285 29.208 1.077 RESID 82 (E): H 8.011 8.011 7.960 0.051 RESID 83 (L): N 114.989 114.989 118.470 -3.481 RESID 83 (L): HA 4.233 4.233 4.376 -0.143 RESID 83 (L): C 176.322 176.322 177.451 -1.129 RESID 83 (L): CA 54.682 54.682 54.852 -0.170 RESID 83 (L): CB 42.442 42.442 42.224 0.218 RESID 83 (L): H 7.529 7.529 7.414 0.115 RESID 84 (G): N 107.997 107.997 107.493 0.504 RESID 84 (G): C 174.972 174.972 175.498 -0.526 RESID 84 (G): CA 46.370 46.370 46.314 0.056 RESID 84 (G): H 7.698 7.698 7.666 0.032 RESID 85 (M): N 117.521 117.521 117.883 -0.362 RESID 85 (M): HA 4.204 4.204 4.578 -0.374 RESID 85 (M): C 174.089 174.089 177.187 -3.098 RESID 85 (M): CA 56.804 56.804 54.226 2.578 RESID 85 (M): CB 34.800 34.800 31.821 2.979 RESID 85 (M): H 7.670 7.670 7.945 -0.275 RESID 86 (E): N 120.820 120.820 117.812 3.008 RESID 86 (E): HA 4.450 4.450 3.812 0.638 RESID 86 (E): C 175.089 175.089 177.890 -2.801 RESID 86 (E): CA 56.478 56.478 59.503 -3.025 RESID 86 (E): CB 26.307 26.307 27.818 -1.511 RESID 86 (E): H 9.353 9.353 8.053 1.300 RESID 87 (E): N 119.175 119.175 119.326 -0.151 RESID 87 (E): HA 4.305 4.305 4.286 0.019 RESID 87 (E): C 177.093 177.093 176.741 0.352 RESID 87 (E): CA 58.608 58.608 55.857 2.751 RESID 87 (E): CB 29.985 29.985 30.107 -0.122 RESID 87 (E): H 8.364 8.364 8.254 0.110 RESID 88 (E): N 118.716 118.716 119.124 -0.408 RESID 88 (E): HA 3.726 3.726 4.094 -0.368 RESID 88 (E): C 174.659 174.659 175.517 -0.858 RESID 88 (E): CA 58.700 58.700 58.195 0.505 RESID 88 (E): CB 26.683 26.683 29.580 -2.897 RESID 88 (E): H 9.388 9.388 8.333 1.055 RESID 89 (D): N 120.183 120.183 117.454 2.729 RESID 89 (D): HA 4.914 4.914 4.745 0.169 RESID 89 (D): C 174.057 174.057 176.379 -2.322 RESID 89 (D): CA 55.486 55.486 55.495 -0.009 RESID 89 (D): CB 42.106 42.106 42.822 -0.716 RESID 89 (D): H 8.194 8.194 8.518 -0.324 RESID 90 (V): N 116.478 116.478 114.117 2.361 RESID 90 (V): HA 4.957 4.957 4.396 0.561 RESID 90 (V): C 175.623 175.623 174.858 0.765 RESID 90 (V): CA 61.447 61.447 61.355 0.092 RESID 90 (V): CB 34.964 34.964 33.570 1.394 RESID 90 (V): H 8.207 8.207 8.487 -0.280 RESID 91 (I): N 127.324 127.324 118.686 8.638 RESID 91 (I): HA 4.826 4.826 4.438 0.388 RESID 91 (I): C 174.466 174.466 174.594 -0.128 RESID 91 (I): CA 59.582 59.582 61.062 -1.480 RESID 91 (I): CB 40.923 40.923 38.406 2.518 RESID 91 (I): H 9.207 9.207 7.380 1.827 RESID 92 (E): N 125.726 125.726 122.214 3.512 RESID 92 (E): HA 4.870 4.870 5.054 -0.184 RESID 92 (E): C 174.828 174.828 174.854 -0.026 RESID 92 (E): CA 55.061 55.061 53.918 1.143 RESID 92 (E): CB 33.312 33.312 33.908 -0.596 RESID 92 (E): H 8.900 8.900 8.403 0.497 RESID 93 (V): N 119.646 119.646 120.438 -0.792 RESID 93 (V): HA 4.219 4.219 4.227 -0.008 RESID 93 (V): C 174.525 174.525 174.857 -0.332 RESID 93 (V): CA 59.492 59.492 61.516 -2.024 RESID 93 (V): CB 33.989 33.989 32.260 1.729 RESID 93 (V): H 7.828 7.828 8.597 -0.769 RESID 94 (Y): N 124.262 124.262 126.296 -2.034 RESID 94 (Y): HA 5.188 5.188 4.799 0.389 RESID 94 (Y): C 174.129 174.129 173.800 0.329 RESID 94 (Y): CA 56.020 56.020 56.894 -0.874 RESID 94 (Y): CB 42.456 42.456 42.621 -0.165 RESID 94 (Y): H 8.597 8.597 9.000 -0.403 RESID 95 (Q): N 120.886 120.886 123.564 -2.678 RESID 95 (Q): HA 4.580 4.580 4.192 0.388 RESID 95 (Q): C 176.105 176.105 175.347 0.758 RESID 95 (Q): CA 56.020 56.020 56.178 -0.158 RESID 95 (Q): CB 29.442 29.442 29.533 -0.091 RESID 95 (Q): H 8.728 8.728 7.985 0.743 RESID 96 (E): N 124.981 124.981 122.393 2.588 RESID 96 (E): HA 4.363 4.363 4.381 -0.018 RESID 96 (E): C 175.936 175.936 176.250 -0.314 RESID 96 (E): CA 56.139 56.139 56.545 -0.406 RESID 96 (E): CB 30.438 30.438 30.362 0.076 RESID 96 (E): H 8.479 8.479 8.686 -0.207 RESID 97 (Q): N 122.487 122.487 120.640 1.847 RESID 97 (Q): HA 4.465 4.465 4.349 0.116 RESID 97 (Q): C 175.792 175.792 175.548 0.244 RESID 97 (Q): CA 55.806 55.806 56.301 -0.495 RESID 97 (Q): CB 29.422 29.422 29.329 0.093 RESID 97 (Q): H 8.796 8.796 8.695 0.101 RESID 98 (T): N 115.543 115.543 112.582 2.961 RESID 98 (T): HA 4.363 4.363 3.967 0.396 RESID 98 (T): C 174.852 174.852 174.849 0.003 RESID 98 (T): CA 62.051 62.051 63.043 -0.992 RESID 98 (T): CB 69.812 69.812 67.503 2.309 RESID 98 (T): H 8.364 8.364 7.992 0.372 RESID 99 (G): N 111.338 111.338 108.454 2.884 RESID 99 (G): C 174.274 174.274 175.270 -0.996 RESID 99 (G): CA 45.486 45.486 44.013 1.473 RESID 99 (G): H 8.562 8.562 8.089 0.473 N HA C CA CB H RESID 6 (D): 3.310 -0.030 -0.058 0.266 -0.473 0.213 RESID 7 (Q): 0.032 0.097 1.261 -0.438 -0.227 0.760 RESID 8 (E): 0.985 -0.235 0.669 1.101 -0.409 0.201 RESID 9 (A): 0.917 -0.239 0.515 -0.012 -0.315 -0.210 RESID 10 (K): 0.291 -0.062 ----- 0.271 -0.542 0.071 RESID 11 (P): ----- ----- 0.416 0.284 -0.110 ----- RESID 12 (S): 1.165 0.031 0.261 -1.200 0.402 0.271 RESID 13 (T): -0.742 -0.109 0.711 0.110 -0.093 0.295 RESID 14 (E): -0.710 -0.114 -0.331 0.169 0.316 -0.190 RESID 15 (D): 2.737 0.420 1.142 -1.120 1.889 0.488 RESID 16 (L): 8.097 -0.482 1.223 1.792 -1.252 0.628 RESID 17 (G): 1.475 ----- -0.183 0.385 ----- -0.395 RESID 18 (D): -0.867 -0.081 -1.925 -0.605 -0.122 -0.459 RESID 19 (K): 4.684 0.447 -0.618 -2.355 1.614 -0.275 RESID 20 (K): 2.010 0.133 -0.425 -0.921 -0.874 0.284 RESID 21 (E): 5.145 0.256 0.449 -0.459 0.804 -0.041 RESID 22 (G): 1.269 ----- -0.069 0.635 ----- 0.327 RESID 23 (E): -0.432 -0.160 -2.085 -0.003 0.325 -0.148 RESID 24 (Y): 0.300 -0.497 0.991 1.681 0.011 0.238 RESID 25 (I): -2.540 0.258 -1.107 -0.371 0.596 -0.002 RESID 26 (K): -2.806 0.141 -0.170 -0.974 2.649 0.144 RESID 27 (L): -2.700 ----- -0.238 -1.716 2.277 0.959 RESID 28 (K): -4.711 ----- -1.655 -0.104 0.831 0.387 RESID 29 (V): -0.939 0.512 1.246 0.875 -3.701 0.598 RESID 30 (I): 3.080 0.495 -0.466 -0.266 0.760 0.519 RESID 31 (G): 0.225 ----- 0.445 0.112 ----- -0.380 RESID 32 (Q): 4.469 -0.053 -0.145 0.587 -0.085 0.263 RESID 33 (D): 0.103 -0.080 0.350 0.439 -0.594 0.440 RESID 34 (S): -1.896 -0.039 -0.211 0.764 0.153 0.262 RESID 35 (S): 0.430 ----- -1.046 -0.158 0.140 0.249 RESID 36 (E): -2.613 0.640 -1.031 -0.727 1.357 -0.091 RESID 37 (I): -0.215 0.257 -0.498 -0.454 0.893 0.064 RESID 38 (H): 0.738 ----- 0.437 0.257 1.996 0.366 RESID 39 (F): -0.941 ----- -2.375 0.245 4.331 1.341 RESID 40 (K): 1.810 0.621 ----- -1.537 1.438 0.253 RESID 41 (V): 0.356 0.246 -1.046 -0.930 -0.306 0.431 RESID 42 (K): 0.375 0.205 1.824 -1.238 0.180 0.220 RESID 43 (M): -4.830 -0.237 -1.160 0.389 -0.774 0.255 RESID 44 (T): 23.228 0.058 -0.410 -2.498 -0.945 -1.637 RESID 45 (T): 8.669 -0.359 -0.299 4.224 -2.074 -0.747 RESID 46 (H): 7.412 0.172 1.493 0.510 -0.834 0.077 RESID 47 (L): 0.022 -0.013 -1.567 -1.599 -0.548 0.773 RESID 48 (K): 2.508 1.212 -2.631 0.598 0.936 0.284 RESID 49 (K): -4.600 0.070 0.141 -0.220 -0.593 0.387 RESID 50 (L): -0.348 -0.148 -1.250 0.463 0.192 -1.327 RESID 51 (K): -0.193 0.460 -0.299 -3.810 -1.345 -0.842 RESID 52 (E): -2.815 -0.110 0.230 0.321 0.490 0.806 RESID 53 (S): -0.687 0.207 0.008 -0.107 0.497 -0.428 RESID 54 (Y): 1.480 0.215 -1.207 1.129 0.476 0.941 RESID 55 (C): -0.345 -0.367 -0.227 5.007 7.302 0.858 RESID 56 (Q): -2.864 0.099 -0.837 -0.143 -0.075 -0.364 RESID 57 (R): 2.216 0.016 0.541 0.153 0.237 -0.094 RESID 58 (Q): -4.448 -0.017 -0.347 -0.776 -0.010 0.158 RESID 59 (G): 1.238 ----- 0.310 1.367 ----- 0.254 RESID 60 (V): -3.899 0.263 ----- -1.120 -0.036 -0.153 RESID 61 (P): ----- ----- 0.865 -0.223 0.240 ----- RESID 62 (M): 8.856 0.579 1.441 0.573 0.171 0.538 RESID 63 (N): -0.518 -0.124 -0.017 1.235 -1.234 0.388 RESID 64 (S): -1.559 -0.159 -0.272 0.208 -0.284 -0.008 RESID 65 (L): 3.376 0.203 1.101 -0.309 1.622 -0.073 RESID 66 (R): 2.246 -0.626 -1.856 -0.233 -0.920 -0.003 RESID 67 (F): 0.168 -0.411 0.345 -1.011 -0.857 0.297 RESID 68 (L): -0.436 0.409 1.165 0.869 0.309 1.257 RESID 69 (F): -0.955 0.528 -0.160 0.385 0.340 0.269 RESID 70 (E): -0.305 -0.053 0.330 -0.402 -1.072 0.843 RESID 71 (G): -0.755 ----- -1.007 0.320 ----- 0.826 RESID 72 (Q): 0.096 0.304 -0.489 -1.110 0.930 -0.016 RESID 73 (R): 0.575 0.143 1.063 0.437 -0.376 0.267 RESID 74 (I): 6.804 0.106 ----- 2.277 -1.950 0.901 RESID 75 (A): 15.798 ----- -1.247 -0.716 -1.325 2.723 RESID 76 (D): 0.858 ----- -0.754 0.277 -0.547 -0.074 RESID 77 (N): -6.375 -0.340 1.109 -0.819 -0.469 -0.476 RESID 78 (H): -2.719 0.480 1.229 -0.932 3.130 -0.764 RESID 79 (T): -12.484 0.309 ----- 0.215 -1.044 -0.640 RESID 80 (P): ----- ----- 0.628 0.964 0.433 ----- RESID 81 (K): -1.788 -0.197 -0.515 -0.336 1.232 0.511 RESID 82 (E): -1.129 -0.166 0.398 0.351 1.077 0.051 RESID 83 (L): -3.481 -0.143 -1.129 -0.170 0.218 0.115 RESID 84 (G): 0.504 ----- -0.526 0.056 ----- 0.032 RESID 85 (M): -0.362 -0.374 -3.098 2.578 2.979 -0.275 RESID 86 (E): 3.008 0.638 -2.801 -3.025 -1.511 1.300 RESID 87 (E): -0.151 0.019 0.352 2.751 -0.122 0.110 RESID 88 (E): -0.408 -0.368 -0.858 0.505 -2.897 1.055 RESID 89 (D): 2.729 0.169 -2.322 -0.009 -0.716 -0.324 RESID 90 (V): 2.361 0.561 0.765 0.092 1.394 -0.280 RESID 91 (I): 8.638 0.388 -0.128 -1.480 2.518 1.827 RESID 92 (E): 3.512 -0.184 -0.026 1.143 -0.596 0.497 RESID 93 (V): -0.792 -0.008 -0.332 -2.024 1.729 -0.769 RESID 94 (Y): -2.034 0.389 0.329 -0.874 -0.165 -0.403 RESID 95 (Q): -2.678 0.388 0.758 -0.158 -0.091 0.743 RESID 96 (E): 2.588 -0.018 -0.314 -0.406 0.076 -0.207 RESID 97 (Q): 1.847 0.116 0.244 -0.495 0.093 0.101 RESID 98 (T): 2.961 0.396 0.003 -0.992 2.309 0.372 RESID 99 (G): 2.884 ----- -0.996 1.473 ----- 0.473 DATA CS_STAT_INFO N RMS: 4.401 ppm Count: 92 Average Difference: -0.802 +/- 4.351 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 92 Average Difference: -0.100 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.041 ppm Count: 90 Average Difference: 0.196 +/- 1.028 ppm DATA CS_STAT_INFO CA RMS: 1.281 ppm Count: 95 Average Difference: 0.029 +/- 1.288 ppm DATA CS_STAT_INFO CB RMS: 1.490 ppm Count: 88 Average Difference: -0.250 +/- 1.478 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 92 Average Difference: -0.203 +/- 0.612 ppm