For BMRB entry 19783: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.533 43.533 44.227 -0.694 RESID 3 (R): HA 4.368 4.368 3.995 0.373 RESID 3 (R): CA 56.394 56.394 56.334 0.060 RESID 3 (R): CB 31.358 31.358 29.913 1.445 RESID 4 (Q): N 122.771 122.771 117.620 5.151 RESID 4 (Q): HA 4.393 4.393 4.247 0.146 RESID 4 (Q): C 175.843 175.843 175.716 0.127 RESID 4 (Q): CA 56.155 56.155 57.419 -1.264 RESID 4 (Q): CB 29.413 29.413 28.977 0.436 RESID 4 (Q): H 8.899 8.899 8.375 0.524 RESID 5 (T): N 115.866 115.866 117.631 -1.765 RESID 5 (T): HA 4.276 4.276 4.497 -0.221 RESID 5 (T): C 173.957 173.957 173.440 0.517 RESID 5 (T): CA 62.295 62.295 61.809 0.486 RESID 5 (T): CB 69.957 69.957 68.638 1.319 RESID 5 (T): H 8.063 8.063 7.916 0.147 RESID 6 (D): N 124.653 124.653 128.754 -4.101 RESID 6 (D): HA 4.750 4.750 4.809 -0.059 RESID 6 (D): C 174.159 174.159 174.161 -0.002 RESID 6 (D): CA 54.022 54.022 54.372 -0.350 RESID 6 (D): CB 41.741 41.741 41.921 -0.180 RESID 6 (D): H 8.499 8.499 8.336 0.163 RESID 7 (I): N 119.741 119.741 126.284 -6.543 RESID 7 (I): HA 4.992 4.992 5.173 -0.181 RESID 7 (I): C 173.334 173.334 174.446 -1.112 RESID 7 (I): CA 60.213 60.213 59.499 0.714 RESID 7 (I): CB 40.206 40.206 40.227 -0.021 RESID 7 (I): H 7.799 7.799 8.173 -0.374 RESID 8 (S): N 121.920 121.920 126.027 -4.107 RESID 8 (S): HA 4.694 4.694 4.847 -0.153 RESID 8 (S): C 172.508 172.508 173.033 -0.525 RESID 8 (S): CA 56.801 56.801 57.213 -0.412 RESID 8 (S): CB 65.356 65.356 64.322 1.034 RESID 8 (S): H 8.850 8.850 8.788 0.062 RESID 9 (V): N 125.845 125.845 127.859 -2.014 RESID 9 (V): HA 4.609 4.609 4.594 0.015 RESID 9 (V): C 174.647 174.647 175.557 -0.910 RESID 9 (V): CA 61.730 61.730 61.535 0.195 RESID 9 (V): CB 34.372 34.372 32.620 1.752 RESID 9 (V): H 8.452 8.452 8.664 -0.212 RESID 10 (S): N 121.312 121.312 125.019 -3.707 RESID 10 (S): HA 4.725 4.725 4.856 -0.131 RESID 10 (S): C 171.784 171.784 172.678 -0.894 RESID 10 (S): CA 57.060 57.060 56.722 0.338 RESID 10 (S): CB 65.764 65.764 64.843 0.922 RESID 10 (S): H 8.624 8.624 9.050 -0.426 RESID 11 (L): N 124.101 124.101 126.368 -2.267 RESID 11 (L): HA 5.475 5.475 5.403 0.072 RESID 11 (L): C 175.894 175.894 176.419 -0.525 RESID 11 (L): CA 53.556 53.556 53.614 -0.058 RESID 11 (L): CB 46.405 46.405 43.387 3.018 RESID 11 (L): H 8.443 8.443 8.670 -0.227 RESID 12 (L): N 124.363 124.363 126.082 -1.719 RESID 12 (L): HA 4.579 4.579 4.737 -0.158 RESID 12 (L): C 175.708 175.708 174.983 0.725 RESID 12 (L): CA 53.664 53.664 53.414 0.250 RESID 12 (L): CB 43.727 43.727 44.073 -0.346 RESID 12 (L): H 8.977 8.977 8.807 0.170 RESID 13 (K): N 121.228 121.228 126.594 -5.366 RESID 13 (K): HA 4.016 4.016 4.475 -0.459 RESID 13 (K): CA 54.332 54.332 53.432 0.900 RESID 13 (K): CB 31.787 31.787 31.818 -0.031 RESID 13 (K): H 8.151 8.151 8.306 -0.155 RESID 15 (P): HA 4.423 4.423 4.108 0.315 RESID 15 (P): CA 62.405 62.405 62.734 -0.329 RESID 15 (P): CB 31.948 31.948 31.987 -0.039 RESID 16 (F): N 123.773 123.773 118.988 4.785 RESID 16 (F): HA 4.067 4.067 4.904 -0.837 RESID 16 (F): CA 60.874 60.874 55.771 5.103 RESID 16 (F): CB 39.063 39.063 40.949 -1.886 RESID 16 (F): H 8.348 8.348 7.717 0.631 RESID 19 (I): HA 3.764 3.764 4.172 -0.408 RESID 19 (I): CA 64.709 64.709 61.658 3.050 RESID 19 (I): CB 38.630 38.630 38.720 -0.090 RESID 19 (I): H 8.268 8.268 7.476 0.792 RESID 20 (W): N 119.035 119.035 121.098 -2.063 RESID 20 (W): HA 4.942 4.942 4.674 0.268 RESID 20 (W): C 173.974 173.974 175.630 -1.656 RESID 20 (W): CA 55.508 55.508 55.505 0.003 RESID 20 (W): CB 29.892 29.892 29.910 -0.018 RESID 20 (W): H 8.275 8.275 7.243 1.032 RESID 21 (T): N 122.056 122.056 114.977 7.079 RESID 21 (T): HA 4.585 4.585 4.127 0.458 RESID 21 (T): CB 70.303 70.303 68.781 1.522 RESID 21 (T): H 8.470 8.470 8.412 0.058 RESID 23 (Q): N 123.024 123.024 120.522 2.502 RESID 23 (Q): HA 4.149 4.149 4.599 -0.450 RESID 23 (Q): CA 58.179 58.179 55.986 2.193 RESID 23 (Q): CB 26.860 26.860 31.556 -4.696 RESID 23 (Q): H 8.638 8.638 8.288 0.350 RESID 24 (T): N 110.779 110.779 117.064 -6.285 RESID 24 (T): HA 4.785 4.785 4.569 0.216 RESID 24 (T): CA 60.278 60.278 60.327 -0.049 RESID 24 (T): CB 72.143 72.143 69.012 3.131 RESID 24 (T): H 7.402 7.402 8.607 -1.205 RESID 25 (A): HA 4.093 4.093 4.629 -0.536 RESID 25 (A): CA 53.882 53.882 52.427 1.455 RESID 25 (A): CB 19.459 19.459 20.543 -1.084 RESID 26 (T): N 116.103 116.103 109.941 6.162 RESID 26 (T): CB 69.894 69.894 71.964 -2.070 RESID 26 (T): H 7.874 7.874 7.229 0.645 RESID 27 (I): HA 3.717 3.717 4.385 -0.668 RESID 27 (I): CA 60.996 60.996 59.039 1.957 RESID 27 (I): CB 39.127 39.127 38.042 1.085 RESID 27 (I): H 8.853 8.853 8.510 0.343 RESID 28 (V): N 125.545 125.545 124.081 1.464 RESID 28 (V): HA 4.651 4.651 5.313 -0.662 RESID 28 (V): C 173.536 173.536 174.269 -0.733 RESID 28 (V): CA 62.257 62.257 58.956 3.301 RESID 28 (V): CB 34.186 34.186 35.396 -1.210 RESID 28 (V): H 7.502 7.502 8.751 -1.249 RESID 29 (C): N 128.977 128.977 127.273 1.704 RESID 29 (C): HA 5.182 5.182 5.082 0.100 RESID 29 (C): C 172.070 172.070 173.841 -1.771 RESID 29 (C): CA 53.381 53.381 56.631 -3.250 RESID 29 (C): CB 43.709 43.709 27.890 15.819 RESID 29 (C): H 9.907 9.907 9.638 0.269 RESID 30 (E): N 126.688 126.688 130.218 -3.530 RESID 30 (E): HA 4.852 4.852 5.209 -0.357 RESID 30 (E): CA 55.742 55.742 54.954 0.788 RESID 30 (E): CB 32.387 32.387 31.580 0.807 RESID 30 (E): H 9.217 9.217 9.289 -0.072 RESID 31 (I): N 130.021 130.021 121.033 8.988 RESID 31 (I): HA 4.944 4.944 5.453 -0.509 RESID 31 (I): C 174.580 174.580 173.938 0.642 RESID 31 (I): CA 60.795 60.795 58.213 2.582 RESID 31 (I): CB 40.658 40.658 40.259 0.399 RESID 31 (I): H 9.119 9.119 9.232 -0.113 RESID 32 (V): N 127.671 127.671 126.478 1.193 RESID 32 (V): HA 5.224 5.224 4.760 0.464 RESID 32 (V): C 176.331 176.331 175.083 1.248 RESID 32 (V): CA 61.204 61.204 60.462 0.741 RESID 32 (V): CB 34.236 34.236 33.060 1.176 RESID 32 (V): H 8.723 8.723 8.345 0.378 RESID 33 (Y): N 125.563 125.563 122.939 2.624 RESID 33 (Y): HA 5.385 5.385 5.822 -0.437 RESID 33 (Y): C 172.424 172.424 173.834 -1.410 RESID 33 (Y): CA 56.468 56.468 55.203 1.265 RESID 33 (Y): CB 41.612 41.612 40.960 0.652 RESID 33 (Y): H 9.114 9.114 8.935 0.179 RESID 34 (S): N 111.556 111.556 114.681 -3.125 RESID 34 (S): HA 4.749 4.749 4.810 -0.061 RESID 34 (S): C 174.108 174.108 174.270 -0.162 RESID 34 (S): CA 57.900 57.900 57.358 0.542 RESID 34 (S): CB 65.956 65.956 66.515 -0.559 RESID 34 (S): H 8.342 8.342 8.652 -0.310 RESID 35 (D): N 118.304 118.304 118.814 -0.510 RESID 35 (D): HA 4.365 4.365 4.433 -0.068 RESID 35 (D): C 175.018 175.018 175.246 -0.228 RESID 35 (D): CA 56.801 56.801 55.918 0.883 RESID 35 (D): CB 40.357 40.357 40.283 0.074 RESID 35 (D): H 8.672 8.672 8.875 -0.203 RESID 36 (L): N 117.764 117.764 118.746 -0.982 RESID 36 (L): HA 4.524 4.524 4.419 0.105 RESID 36 (L): C 177.157 177.157 176.913 0.244 RESID 36 (L): CA 55.171 55.171 54.026 1.145 RESID 36 (L): CB 43.283 43.283 43.189 0.094 RESID 36 (L): H 7.357 7.357 7.753 -0.396 RESID 37 (E): N 120.855 120.855 119.613 1.242 RESID 37 (E): HA 4.462 4.462 4.454 0.008 RESID 37 (E): C 176.584 176.584 175.055 1.529 RESID 37 (E): CA 57.020 57.020 55.320 1.700 RESID 37 (E): CB 32.512 32.512 31.332 1.180 RESID 37 (E): H 9.557 9.557 8.484 1.073 RESID 38 (N): N 122.459 122.459 118.469 3.990 RESID 38 (N): HA 4.934 4.934 4.517 0.417 RESID 38 (N): C 174.192 174.192 175.247 -1.055 RESID 38 (N): CA 52.794 52.794 53.568 -0.774 RESID 38 (N): CB 40.087 40.087 38.052 2.035 RESID 38 (N): H 9.124 9.124 8.395 0.729 RESID 39 (I): N 119.708 119.708 122.357 -2.649 RESID 39 (I): HA 4.160 4.160 4.102 0.058 RESID 39 (I): C 176.416 176.416 176.502 -0.086 RESID 39 (I): CA 62.166 62.166 61.831 0.335 RESID 39 (I): CB 38.218 38.218 38.499 -0.281 RESID 39 (I): H 7.252 7.252 7.991 -0.739 RESID 40 (K): N 128.321 128.321 127.526 0.795 RESID 40 (K): HA 4.403 4.403 4.685 -0.282 RESID 40 (K): C 173.755 173.755 175.206 -1.451 RESID 40 (K): CA 55.056 55.056 54.831 0.225 RESID 40 (K): CB 36.010 36.010 33.747 2.263 RESID 40 (K): H 8.760 8.760 9.035 -0.275 RESID 41 (V): N 121.679 121.679 126.748 -5.069 RESID 41 (V): HA 4.760 4.760 4.545 0.215 RESID 41 (V): C 175.405 175.405 175.519 -0.114 RESID 41 (V): CA 60.873 60.873 62.159 -1.286 RESID 41 (V): CB 33.886 33.886 32.969 0.917 RESID 41 (V): H 7.902 7.902 8.568 -0.666 RESID 42 (F): N 126.800 126.800 126.840 -0.040 RESID 42 (F): HA 4.869 4.869 5.044 -0.175 RESID 42 (F): C 172.340 172.340 173.595 -1.255 RESID 42 (F): CA 56.090 56.090 56.783 -0.693 RESID 42 (F): CB 41.990 41.990 43.561 -1.571 RESID 42 (F): H 9.352 9.352 9.090 0.262 RESID 43 (W): N 119.314 119.314 125.533 -6.219 RESID 43 (W): HA 5.735 5.735 5.380 0.355 RESID 43 (W): C 177.393 177.393 174.102 3.291 RESID 43 (W): CA 55.896 55.896 55.530 0.366 RESID 43 (W): CB 32.055 32.055 32.871 -0.816 RESID 43 (W): H 8.847 8.847 8.123 0.724 RESID 44 (Q): N 118.782 118.782 122.413 -3.631 RESID 44 (Q): HA 5.004 5.004 4.602 0.402 RESID 44 (Q): C 175.035 175.035 174.059 0.976 RESID 44 (Q): CA 54.163 54.163 54.626 -0.463 RESID 44 (Q): CB 33.065 33.065 32.710 0.355 RESID 44 (Q): H 9.376 9.376 8.864 0.512 RESID 45 (V): N 121.659 121.659 127.561 -5.902 RESID 45 (V): HA 4.406 4.406 4.863 -0.457 RESID 45 (V): C 176.921 176.921 175.569 1.352 RESID 45 (V): CA 61.827 61.827 60.449 1.379 RESID 45 (V): CB 34.260 34.260 32.813 1.447 RESID 45 (V): H 8.796 8.796 8.951 -0.155 RESID 46 (N): N 128.796 128.796 126.115 2.681 RESID 46 (N): HA 4.383 4.383 4.332 0.051 RESID 46 (N): C 175.523 175.523 175.750 -0.227 RESID 46 (N): CA 54.279 54.279 54.056 0.223 RESID 46 (N): CB 37.485 37.485 36.974 0.511 RESID 46 (N): H 9.628 9.628 8.998 0.630 RESID 47 (G): N 102.032 102.032 102.758 -0.726 RESID 47 (G): C 173.519 173.519 174.095 -0.576 RESID 47 (G): CA 45.473 45.473 45.403 0.070 RESID 47 (G): H 8.820 8.820 8.520 0.300 RESID 48 (V): N 120.265 120.265 122.344 -2.079 RESID 48 (V): HA 4.255 4.255 4.193 0.062 RESID 48 (V): C 175.691 175.691 175.065 0.626 RESID 48 (V): CA 61.080 61.080 61.177 -0.097 RESID 48 (V): CB 34.420 34.420 32.977 1.443 RESID 48 (V): H 7.529 7.529 7.662 -0.133 RESID 49 (E): N 128.059 128.059 128.167 -0.108 RESID 49 (E): HA 4.737 4.737 4.232 0.505 RESID 49 (E): C 175.927 175.927 176.347 -0.420 RESID 49 (E): CA 57.835 57.835 56.976 0.859 RESID 49 (E): CB 29.551 29.551 30.499 -0.948 RESID 49 (E): H 8.851 8.851 8.836 0.015 RESID 50 (R): N 128.391 128.391 127.041 1.350 RESID 50 (R): CA 54.280 54.280 54.840 -0.560 RESID 50 (R): CB 32.304 32.304 30.950 1.355 RESID 50 (R): H 8.704 8.704 8.466 0.238 RESID 51 (K): N 124.441 124.441 122.127 2.314 RESID 51 (K): HA 4.529 4.529 4.266 0.263 RESID 51 (K): CA 56.868 56.868 55.831 1.037 RESID 51 (K): CB 34.604 34.604 32.939 1.665 RESID 51 (K): H 8.772 8.772 8.538 0.234 RESID 52 (K): N 122.374 122.374 120.563 1.811 RESID 52 (K): HA 4.197 4.197 4.012 0.185 RESID 52 (K): C 176.921 176.921 177.454 -0.533 RESID 52 (K): CA 57.479 57.479 57.867 -0.388 RESID 52 (K): CB 33.042 33.042 32.690 0.352 RESID 52 (K): H 7.752 7.752 8.348 -0.596 RESID 53 (G): N 112.970 112.970 108.863 4.107 RESID 53 (G): C 173.872 173.872 173.896 -0.024 RESID 53 (G): CA 45.656 45.656 44.509 1.147 RESID 53 (G): H 8.832 8.832 8.632 0.200 RESID 54 (V): N 120.474 120.474 123.728 -3.254 RESID 54 (V): HA 4.483 4.483 4.476 0.007 RESID 54 (V): C 176.870 176.870 173.946 2.924 RESID 54 (V): CA 62.101 62.101 61.616 0.485 RESID 54 (V): CB 33.587 33.587 32.425 1.162 RESID 54 (V): H 7.004 7.004 7.443 -0.439 RESID 55 (E): N 129.276 129.276 128.800 0.476 RESID 55 (E): HA 4.717 4.717 4.761 -0.044 RESID 55 (E): C 175.068 175.068 174.421 0.647 RESID 55 (E): CA 55.831 55.831 55.145 0.686 RESID 55 (E): CB 32.917 32.917 33.024 -0.107 RESID 55 (E): H 9.091 9.091 8.695 0.396 RESID 56 (T): N 126.675 126.675 123.031 3.644 RESID 56 (T): HA 4.881 4.881 4.820 0.061 RESID 56 (T): CA 62.268 62.268 62.740 -0.472 RESID 56 (T): CB 69.679 69.679 69.515 0.164 RESID 56 (T): H 9.162 9.162 8.566 0.596 RESID 57 (Q): N 127.368 127.368 126.468 0.900 RESID 57 (Q): HA 4.389 4.389 4.468 -0.079 RESID 57 (Q): C 175.254 175.254 175.746 -0.492 RESID 57 (Q): CA 55.285 55.285 55.049 0.236 RESID 57 (Q): CB 30.505 30.505 30.301 0.204 RESID 57 (Q): H 8.638 8.638 8.997 -0.359 RESID 58 (N): N 118.031 118.031 121.377 -3.346 RESID 58 (N): HA 4.840 4.840 4.708 0.132 RESID 58 (N): CA 52.081 52.081 52.253 -0.172 RESID 58 (N): CB 37.293 37.293 38.877 -1.584 RESID 58 (N): H 8.398 8.398 8.604 -0.206 RESID 59 (P): HA 4.615 4.615 4.415 0.200 RESID 59 (P): CA 63.453 63.453 63.844 -0.391 RESID 59 (P): CB 32.262 32.262 32.511 -0.249 RESID 60 (E): N 122.445 122.445 123.244 -0.799 RESID 60 (E): HA 4.638 4.638 4.705 -0.067 RESID 60 (E): C 175.574 175.574 175.533 0.041 RESID 60 (E): CA 54.797 54.797 55.035 -0.237 RESID 60 (E): CB 32.614 32.614 32.535 0.079 RESID 60 (E): H 8.704 8.704 8.850 -0.146 RESID 61 (W): N 125.833 125.833 127.378 -1.545 RESID 61 (W): HA 5.060 5.060 5.273 -0.213 RESID 61 (W): C 176.651 176.651 175.166 1.485 RESID 61 (W): CA 57.163 57.163 56.231 0.932 RESID 61 (W): CB 30.886 30.886 31.116 -0.230 RESID 61 (W): H 8.817 8.817 8.670 0.147 RESID 62 (S): N 120.682 120.682 123.563 -2.881 RESID 62 (S): HA 4.424 4.424 4.797 -0.373 RESID 62 (S): C 174.614 174.614 173.946 0.668 RESID 62 (S): CA 57.422 57.422 57.364 0.058 RESID 62 (S): CB 64.113 64.113 64.302 -0.189 RESID 62 (S): H 8.551 8.551 8.738 -0.187 RESID 63 (G): N 112.655 112.655 115.797 -3.142 RESID 63 (G): CA 46.488 46.488 46.572 -0.084 RESID 63 (G): H 6.895 6.895 8.841 -1.946 RESID 64 (S): HA 4.347 4.347 4.555 -0.208 RESID 64 (S): CA 59.027 59.027 57.839 1.188 RESID 64 (S): CB 63.975 63.975 63.934 0.041 RESID 65 (K): N 120.463 120.463 122.909 -2.446 RESID 65 (K): HA 4.483 4.483 4.256 0.227 RESID 65 (K): C 174.816 174.816 174.807 0.009 RESID 65 (K): CA 54.862 54.862 54.523 0.339 RESID 65 (K): CB 35.788 35.788 33.719 2.069 RESID 65 (K): H 7.441 7.441 7.567 -0.126 RESID 66 (S): N 117.984 117.984 119.129 -1.145 RESID 66 (S): HA 4.999 4.999 5.438 -0.439 RESID 66 (S): C 172.205 172.205 173.828 -1.623 RESID 66 (S): CA 57.739 57.739 57.391 0.348 RESID 66 (S): CB 64.876 64.876 65.883 -1.007 RESID 66 (S): H 8.522 8.522 8.650 -0.128 RESID 67 (T): N 115.663 115.663 119.471 -3.808 RESID 67 (T): HA 5.608 5.608 4.923 0.685 RESID 67 (T): C 175.102 175.102 173.090 2.012 RESID 67 (T): CA 60.739 60.739 61.737 -0.998 RESID 67 (T): CB 72.013 72.013 70.643 1.370 RESID 67 (T): H 8.354 8.354 8.934 -0.580 RESID 68 (I): N 127.394 127.394 128.981 -1.587 RESID 68 (I): HA 4.303 4.303 4.472 -0.169 RESID 68 (I): C 173.519 173.519 173.691 -0.172 RESID 68 (I): CA 61.276 61.276 59.490 1.786 RESID 68 (I): CB 43.127 43.127 41.138 1.989 RESID 68 (I): H 9.529 9.529 9.149 0.380 RESID 69 (V): N 125.903 125.903 127.594 -1.691 RESID 69 (V): HA 4.857 4.857 5.184 -0.327 RESID 69 (V): C 174.917 174.917 173.911 1.006 RESID 69 (V): CA 61.241 61.241 59.516 1.725 RESID 69 (V): CB 34.136 34.136 35.030 -0.894 RESID 69 (V): H 7.253 7.253 8.575 -1.322 RESID 70 (S): N 121.681 121.681 123.649 -1.968 RESID 70 (S): HA 5.397 5.397 5.631 -0.234 RESID 70 (S): C 173.047 173.047 173.735 -0.688 RESID 70 (S): CA 56.407 56.407 56.586 -0.179 RESID 70 (S): CB 64.832 64.832 65.717 -0.885 RESID 70 (S): H 9.302 9.302 9.205 0.097 RESID 71 (K): N 127.421 127.421 125.017 2.404 RESID 71 (K): HA 5.360 5.360 4.755 0.605 RESID 71 (K): C 173.603 173.603 174.545 -0.942 RESID 71 (K): CA 54.771 54.771 54.861 -0.090 RESID 71 (K): CB 36.108 36.108 35.300 0.808 RESID 71 (K): H 9.029 9.029 8.920 0.109 RESID 72 (L): N 124.252 124.252 124.181 0.071 RESID 72 (L): HA 4.282 4.282 4.565 -0.283 RESID 72 (L): C 174.075 174.075 175.648 -1.573 RESID 72 (L): CA 53.000 53.000 52.317 0.683 RESID 72 (L): CB 41.516 41.516 43.964 -2.448 RESID 72 (L): H 8.407 8.407 8.563 -0.156 RESID 73 (K): N 128.141 128.141 126.733 1.408 RESID 73 (K): HA 4.778 4.778 4.394 0.384 RESID 73 (K): C 176.331 176.331 176.010 0.321 RESID 73 (K): CA 55.250 55.250 54.754 0.496 RESID 73 (K): CB 33.333 33.333 31.836 1.497 RESID 73 (K): H 8.090 8.090 8.543 -0.453 RESID 74 (V): N 121.453 121.453 118.471 2.982 RESID 74 (V): HA 4.632 4.632 4.612 0.020 RESID 74 (V): C 175.590 175.590 174.707 0.883 RESID 74 (V): CA 58.455 58.455 59.887 -1.432 RESID 74 (V): CB 35.744 35.744 34.855 0.889 RESID 74 (V): H 8.730 8.730 7.621 1.109 RESID 75 (M): N 119.151 119.151 120.708 -1.557 RESID 75 (M): HA 4.560 4.560 4.777 -0.217 RESID 75 (M): CA 55.753 55.753 53.870 1.883 RESID 75 (M): CB 32.563 32.563 31.214 1.349 RESID 75 (M): H 8.724 8.724 9.048 -0.324 RESID 76 (A): N 127.351 127.351 129.599 -2.248 RESID 76 (A): HA 3.742 3.742 4.105 -0.363 RESID 76 (A): C 178.487 178.487 179.633 -1.146 RESID 76 (A): CA 55.953 55.953 55.846 0.107 RESID 76 (A): CB 17.994 17.994 18.272 -0.278 RESID 76 (A): H 8.460 8.460 8.996 -0.536 RESID 77 (S): N 110.202 110.202 114.009 -3.807 RESID 77 (S): HA 4.149 4.149 4.194 -0.045 RESID 77 (S): C 176.550 176.550 176.608 -0.058 RESID 77 (S): CA 60.894 60.894 61.066 -0.172 RESID 77 (S): CB 61.996 61.996 62.737 -0.742 RESID 77 (S): H 8.460 8.460 8.577 -0.117 RESID 78 (E): N 124.828 124.828 123.559 1.269 RESID 78 (E): HA 4.150 4.150 4.166 -0.016 RESID 78 (E): C 179.599 179.599 177.694 1.905 RESID 78 (E): CA 59.118 59.118 59.201 -0.083 RESID 78 (E): CB 31.372 31.372 29.409 1.963 RESID 78 (E): H 7.336 7.336 7.751 -0.415 RESID 79 (W): N 123.252 123.252 121.148 2.104 RESID 79 (W): HA 4.634 4.634 4.622 0.012 RESID 79 (W): CA 60.794 60.794 59.623 1.171 RESID 79 (W): CB 29.468 29.468 29.744 -0.276 RESID 79 (W): H 7.469 7.469 8.470 -1.001 RESID 80 (D): N 116.114 116.114 119.086 -2.972 RESID 80 (D): HA 4.293 4.293 4.265 0.028 RESID 80 (D): C 177.174 177.174 177.932 -0.758 RESID 80 (D): CA 56.607 56.607 56.277 0.330 RESID 80 (D): CB 41.334 41.334 40.262 1.072 RESID 80 (D): H 8.816 8.816 8.939 -0.123 RESID 81 (S): N 112.692 112.692 113.955 -1.263 RESID 81 (S): HA 4.338 4.338 4.308 0.030 RESID 81 (S): C 175.203 175.203 175.315 -0.112 RESID 81 (S): CA 59.645 59.645 59.058 0.587 RESID 81 (S): CB 64.055 64.055 63.189 0.866 RESID 81 (S): H 7.393 7.393 7.542 -0.149 RESID 82 (G): N 108.811 108.811 109.784 -0.973 RESID 82 (G): C 173.687 173.687 174.497 -0.810 RESID 82 (G): CA 46.220 46.220 45.204 1.016 RESID 82 (G): H 7.587 7.587 7.603 -0.016 RESID 83 (T): N 116.253 116.253 116.469 -0.216 RESID 83 (T): HA 3.668 3.668 4.050 -0.382 RESID 83 (T): C 170.908 170.908 174.810 -3.902 RESID 83 (T): CA 63.674 63.674 64.738 -1.064 RESID 83 (T): CB 70.037 70.037 69.552 0.485 RESID 83 (T): H 6.788 6.788 7.445 -0.657 RESID 84 (E): N 124.967 124.967 126.471 -1.504 RESID 84 (E): HA 4.677 4.677 4.333 0.344 RESID 84 (E): C 174.462 174.462 175.362 -0.900 RESID 84 (E): CA 55.508 55.508 56.783 -1.275 RESID 84 (E): CB 32.044 32.044 30.502 1.542 RESID 84 (E): H 8.006 8.006 8.248 -0.242 RESID 85 (Y): N 127.327 127.327 123.795 3.532 RESID 85 (Y): HA 4.949 4.949 5.291 -0.342 RESID 85 (Y): C 174.563 174.563 174.600 -0.037 RESID 85 (Y): CA 58.449 58.449 57.154 1.295 RESID 85 (Y): CB 41.291 41.291 40.994 0.297 RESID 85 (Y): H 8.993 8.993 8.379 0.614 RESID 86 (V): N 121.985 121.985 122.592 -0.607 RESID 86 (V): HA 4.884 4.884 4.987 -0.103 RESID 86 (V): C 173.822 173.822 173.145 0.677 RESID 86 (V): CA 60.701 60.701 59.230 1.472 RESID 86 (V): CB 35.536 35.536 35.478 0.057 RESID 86 (V): H 8.873 8.873 8.437 0.436 RESID 87 (C): N 127.376 127.376 127.016 0.360 RESID 87 (C): HA 3.909 3.909 4.808 -0.899 RESID 87 (C): C 171.211 171.211 173.081 -1.870 RESID 87 (C): CA 52.879 52.879 55.499 -2.620 RESID 87 (C): CB 44.008 44.008 27.285 16.723 RESID 87 (C): H 8.312 8.312 8.771 -0.459 RESID 88 (L): N 127.118 127.118 129.548 -2.430 RESID 88 (L): HA 4.946 4.946 5.639 -0.693 RESID 88 (L): C 173.957 173.957 175.531 -1.574 RESID 88 (L): CA 54.504 54.504 53.547 0.957 RESID 88 (L): CB 45.537 45.537 46.129 -0.592 RESID 88 (L): H 8.837 8.837 9.019 -0.182 RESID 89 (V): N 120.421 120.421 121.017 -0.596 RESID 89 (V): HA 4.864 4.864 4.837 0.027 RESID 89 (V): C 174.580 174.580 174.577 0.003 RESID 89 (V): CA 60.421 60.421 60.423 -0.002 RESID 89 (V): CB 34.505 34.505 34.288 0.216 RESID 89 (V): H 8.687 8.687 8.892 -0.205 RESID 90 (E): N 122.482 122.482 127.510 -5.028 RESID 90 (E): HA 4.823 4.823 4.719 0.104 RESID 90 (E): C 174.664 174.664 173.774 0.890 RESID 90 (E): CA 54.202 54.202 54.490 -0.288 RESID 90 (E): CB 34.685 34.685 33.121 1.564 RESID 90 (E): H 8.551 8.551 9.052 -0.501 RESID 91 (D): N 119.348 119.348 124.879 -5.531 RESID 91 (D): HA 4.744 4.744 4.870 -0.126 RESID 91 (D): C 176.921 176.921 176.296 0.625 RESID 91 (D): CA 54.603 54.603 53.262 1.341 RESID 91 (D): CB 47.558 47.558 43.158 4.399 RESID 91 (D): H 7.980 7.980 8.593 -0.613 RESID 92 (S): N 121.504 121.504 119.079 2.425 RESID 92 (S): HA 4.158 4.158 4.282 -0.124 RESID 92 (S): C 175.574 175.574 175.067 0.507 RESID 92 (S): CA 61.803 61.803 60.606 1.197 RESID 92 (S): CB 62.911 62.911 63.027 -0.116 RESID 92 (S): H 7.973 7.973 8.920 -0.947 RESID 93 (E): N 121.008 121.008 119.490 1.518 RESID 93 (E): HA 4.289 4.289 4.368 -0.079 RESID 93 (E): C 176.517 176.517 176.449 0.068 RESID 93 (E): CA 56.610 56.610 55.630 0.980 RESID 93 (E): CB 29.975 29.975 30.003 -0.028 RESID 93 (E): H 9.782 9.782 8.270 1.512 RESID 94 (L): N 121.375 121.375 122.196 -0.821 RESID 94 (L): HA 4.785 4.785 4.548 0.237 RESID 94 (L): CA 51.759 51.759 52.755 -0.996 RESID 94 (L): CB 42.854 42.854 42.008 0.846 RESID 94 (L): H 7.802 7.802 7.370 0.432 RESID 95 (P): HA 4.284 4.284 4.532 -0.248 RESID 95 (P): CA 64.807 64.807 63.496 1.311 RESID 95 (P): CB 32.300 32.300 32.173 0.127 RESID 96 (T): N 109.657 109.657 110.279 -0.622 RESID 96 (T): HA 4.499 4.499 4.738 -0.239 RESID 96 (T): CA 58.673 58.673 59.184 -0.512 RESID 96 (T): CB 70.994 70.994 71.588 -0.594 RESID 96 (T): H 7.094 7.094 7.831 -0.737 RESID 97 (P): HA 4.746 4.746 4.640 0.106 RESID 97 (P): CA 63.294 63.294 62.694 0.600 RESID 97 (P): CB 32.969 32.969 32.539 0.430 RESID 98 (V): N 122.997 122.997 121.850 1.147 RESID 98 (V): HA 4.208 4.208 4.449 -0.241 RESID 98 (V): C 173.923 173.923 173.840 0.083 RESID 98 (V): CA 61.972 61.972 59.610 2.362 RESID 98 (V): CB 33.468 33.468 34.452 -0.984 RESID 98 (V): H 8.358 8.358 8.147 0.211 RESID 99 (K): N 122.194 122.194 124.548 -2.354 RESID 99 (K): HA 5.482 5.482 5.579 -0.097 RESID 99 (K): C 174.984 174.984 174.623 0.361 RESID 99 (K): CA 54.322 54.322 53.989 0.333 RESID 99 (K): CB 37.320 37.320 36.159 1.161 RESID 99 (K): H 8.340 8.340 8.246 0.094 RESID 100 (A): N 123.875 123.875 123.493 0.382 RESID 100 (A): HA 4.638 4.638 4.595 0.043 RESID 100 (A): C 174.243 174.243 174.918 -0.675 RESID 100 (A): CA 51.392 51.392 51.714 -0.322 RESID 100 (A): CB 23.012 23.012 20.930 2.083 RESID 100 (A): H 8.600 8.600 8.521 0.079 RESID 101 (S): N 114.189 114.189 117.829 -3.640 RESID 101 (S): HA 5.761 5.761 5.530 0.231 RESID 101 (S): C 173.519 173.519 173.684 -0.165 RESID 101 (S): CA 56.346 56.346 56.750 -0.404 RESID 101 (S): CB 67.504 67.504 65.719 1.785 RESID 101 (S): H 8.367 8.367 8.360 0.007 RESID 102 (I): N 121.742 121.742 121.838 -0.096 RESID 102 (I): HA 4.778 4.778 4.538 0.240 RESID 102 (I): C 170.824 170.824 174.481 -3.657 RESID 102 (I): CA 61.198 61.198 60.179 1.019 RESID 102 (I): CB 41.820 41.820 41.617 0.203 RESID 102 (I): H 9.317 9.317 8.921 0.396 RESID 103 (R): N 120.111 120.111 127.047 -6.936 RESID 103 (R): HA 4.581 4.581 4.658 -0.077 RESID 103 (R): C 174.411 174.411 175.396 -0.985 RESID 103 (R): CA 54.474 54.474 54.611 -0.137 RESID 103 (R): CB 34.589 34.589 32.610 1.979 RESID 103 (R): H 7.525 7.525 8.631 -1.106 RESID 104 (K): N 126.177 126.177 123.326 2.851 RESID 104 (K): HA 3.614 3.614 4.036 -0.422 RESID 104 (K): C 175.287 175.287 175.170 0.117 RESID 104 (K): CA 58.288 58.288 56.576 1.712 RESID 104 (K): CB 32.169 32.169 31.477 0.692 RESID 104 (K): H 9.077 9.077 8.333 0.744 N HA C CA CB H RESID 3 (R): ----- 0.373 ----- 0.060 1.445 ----- RESID 4 (Q): 5.151 0.146 0.127 -1.264 0.436 0.524 RESID 5 (T): -1.765 -0.221 0.517 0.486 1.319 0.147 RESID 6 (D): -4.101 -0.059 -0.002 -0.350 -0.180 0.163 RESID 7 (I): -6.543 -0.181 -1.112 0.714 -0.021 -0.374 RESID 8 (S): -4.107 -0.153 -0.525 -0.412 1.034 0.062 RESID 9 (V): -2.014 0.015 -0.910 0.195 1.752 -0.212 RESID 10 (S): -3.707 -0.131 -0.894 0.338 0.922 -0.426 RESID 11 (L): -2.267 0.072 -0.525 -0.058 3.018 -0.227 RESID 12 (L): -1.719 -0.158 0.725 0.250 -0.346 0.170 RESID 13 (K): -5.366 -0.459 ----- 0.900 -0.031 -0.155 RESID 15 (P): ----- 0.315 ----- -0.329 -0.039 ----- RESID 16 (F): 4.785 -0.837 ----- 5.103 -1.886 0.631 RESID 19 (I): ----- -0.408 ----- 3.050 -0.090 0.792 RESID 20 (W): -2.063 0.268 -1.656 0.003 -0.018 1.032 RESID 21 (T): 7.079 0.458 ----- ----- 1.522 0.058 RESID 23 (Q): 2.502 -0.450 ----- 2.193 -4.696 0.350 RESID 24 (T): -6.285 0.216 ----- -0.049 3.131 -1.205 RESID 25 (A): ----- -0.536 ----- 1.455 -1.084 ----- RESID 26 (T): 6.162 ----- ----- ----- -2.070 0.645 RESID 27 (I): ----- -0.668 ----- 1.957 1.085 0.343 RESID 28 (V): 1.464 -0.662 -0.733 3.301 -1.210 -1.249 RESID 29 (C): 1.704 0.100 -1.771 -3.250 15.819 0.269 RESID 30 (E): -3.530 -0.357 ----- 0.788 0.807 -0.072 RESID 31 (I): 8.988 -0.509 0.642 2.582 0.399 -0.113 RESID 32 (V): 1.193 0.464 1.248 0.741 1.176 0.378 RESID 33 (Y): 2.624 -0.437 -1.410 1.265 0.652 0.179 RESID 34 (S): -3.125 -0.061 -0.162 0.542 -0.559 -0.310 RESID 35 (D): -0.510 -0.068 -0.228 0.883 0.074 -0.203 RESID 36 (L): -0.982 0.105 0.244 1.145 0.094 -0.396 RESID 37 (E): 1.242 0.008 1.529 1.700 1.180 1.073 RESID 38 (N): 3.990 0.417 -1.055 -0.774 2.035 0.729 RESID 39 (I): -2.649 0.058 -0.086 0.335 -0.281 -0.739 RESID 40 (K): 0.795 -0.282 -1.451 0.225 2.263 -0.275 RESID 41 (V): -5.069 0.215 -0.114 -1.286 0.917 -0.666 RESID 42 (F): -0.040 -0.175 -1.255 -0.693 -1.571 0.262 RESID 43 (W): -6.219 0.355 3.291 0.366 -0.816 0.724 RESID 44 (Q): -3.631 0.402 0.976 -0.463 0.355 0.512 RESID 45 (V): -5.902 -0.457 1.352 1.379 1.447 -0.155 RESID 46 (N): 2.681 0.051 -0.227 0.223 0.511 0.630 RESID 47 (G): -0.726 ----- -0.576 0.070 ----- 0.300 RESID 48 (V): -2.079 0.062 0.626 -0.097 1.443 -0.133 RESID 49 (E): -0.108 0.505 -0.420 0.859 -0.948 0.015 RESID 50 (R): 1.350 ----- ----- -0.560 1.355 0.238 RESID 51 (K): 2.314 0.263 ----- 1.037 1.665 0.234 RESID 52 (K): 1.811 0.185 -0.533 -0.388 0.352 -0.596 RESID 53 (G): 4.107 ----- -0.024 1.147 ----- 0.200 RESID 54 (V): -3.254 0.007 2.924 0.485 1.162 -0.439 RESID 55 (E): 0.476 -0.044 0.647 0.686 -0.107 0.396 RESID 56 (T): 3.644 0.061 ----- -0.472 0.164 0.596 RESID 57 (Q): 0.900 -0.079 -0.492 0.236 0.204 -0.359 RESID 58 (N): -3.346 0.132 ----- -0.172 -1.584 -0.206 RESID 59 (P): ----- 0.200 ----- -0.391 -0.249 ----- RESID 60 (E): -0.799 -0.067 0.041 -0.237 0.079 -0.146 RESID 61 (W): -1.545 -0.213 1.485 0.932 -0.230 0.147 RESID 62 (S): -2.881 -0.373 0.668 0.058 -0.189 -0.187 RESID 63 (G): -3.142 ----- ----- -0.084 ----- -1.946 RESID 64 (S): ----- -0.208 ----- 1.188 0.041 ----- RESID 65 (K): -2.446 0.227 0.009 0.339 2.069 -0.126 RESID 66 (S): -1.145 -0.439 -1.623 0.348 -1.007 -0.128 RESID 67 (T): -3.808 0.685 2.012 -0.998 1.370 -0.580 RESID 68 (I): -1.587 -0.169 -0.172 1.786 1.989 0.380 RESID 69 (V): -1.691 -0.327 1.006 1.725 -0.894 -1.322 RESID 70 (S): -1.968 -0.234 -0.688 -0.179 -0.885 0.097 RESID 71 (K): 2.404 0.605 -0.942 -0.090 0.808 0.109 RESID 72 (L): 0.071 -0.283 -1.573 0.683 -2.448 -0.156 RESID 73 (K): 1.408 0.384 0.321 0.496 1.497 -0.453 RESID 74 (V): 2.982 0.020 0.883 -1.432 0.889 1.109 RESID 75 (M): -1.557 -0.217 ----- 1.883 1.349 -0.324 RESID 76 (A): -2.248 -0.363 -1.146 0.107 -0.278 -0.536 RESID 77 (S): -3.807 -0.045 -0.058 -0.172 -0.742 -0.117 RESID 78 (E): 1.269 -0.016 1.905 -0.083 1.963 -0.415 RESID 79 (W): 2.104 0.012 ----- 1.171 -0.276 -1.001 RESID 80 (D): -2.972 0.028 -0.758 0.330 1.072 -0.123 RESID 81 (S): -1.263 0.030 -0.112 0.587 0.866 -0.149 RESID 82 (G): -0.973 ----- -0.810 1.016 ----- -0.016 RESID 83 (T): -0.216 -0.382 -3.902 -1.064 0.485 -0.657 RESID 84 (E): -1.504 0.344 -0.900 -1.275 1.542 -0.242 RESID 85 (Y): 3.532 -0.342 -0.037 1.295 0.297 0.614 RESID 86 (V): -0.607 -0.103 0.677 1.472 0.057 0.436 RESID 87 (C): 0.360 -0.899 -1.870 -2.620 16.723 -0.459 RESID 88 (L): -2.430 -0.693 -1.574 0.957 -0.592 -0.182 RESID 89 (V): -0.596 0.027 0.003 -0.002 0.216 -0.205 RESID 90 (E): -5.028 0.104 0.890 -0.288 1.564 -0.501 RESID 91 (D): -5.531 -0.126 0.625 1.341 4.399 -0.613 RESID 92 (S): 2.425 -0.124 0.507 1.197 -0.116 -0.947 RESID 93 (E): 1.518 -0.079 0.068 0.980 -0.028 1.512 RESID 94 (L): -0.821 0.237 ----- -0.996 0.846 0.432 RESID 95 (P): ----- -0.248 ----- 1.311 0.127 ----- RESID 96 (T): -0.622 -0.239 ----- -0.512 -0.594 -0.737 RESID 97 (P): ----- 0.106 ----- 0.600 0.430 ----- RESID 98 (V): 1.147 -0.241 0.083 2.362 -0.984 0.211 RESID 99 (K): -2.354 -0.097 0.361 0.333 1.161 0.094 RESID 100 (A): 0.382 0.043 -0.675 -0.322 2.083 0.079 RESID 101 (S): -3.640 0.231 -0.165 -0.404 1.785 0.007 RESID 102 (I): -0.096 0.240 -3.657 1.019 0.203 0.396 RESID 103 (R): -6.936 -0.077 -0.985 -0.137 1.979 -1.106 RESID 104 (K): 2.851 -0.422 0.117 1.712 0.692 0.744 DATA CS_STAT_INFO N RMS: 3.222 ppm Count: 89 Average Difference: 0.651 +/- 3.173 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 102 Average Difference: 0.041 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.206 ppm Count: 73 Average Difference: 0.155 +/- 1.204 ppm DATA CS_STAT_INFO CA RMS: 1.233 ppm Count: 97 Average Difference: -0.426 +/- 1.163 ppm DATA CS_STAT_INFO CB RMS: 2.723 ppm Count: 94 Average Difference: -0.758 +/- 2.630 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 91 Average Difference: 0.042 +/- 0.573 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.533 43.533 44.736 -1.203 RESID 3 (R): HA 4.368 4.368 4.529 -0.161 RESID 3 (R): CA 56.394 56.394 55.467 0.928 RESID 3 (R): CB 31.358 31.358 31.097 0.261 RESID 4 (Q): N 122.771 122.771 123.581 -0.810 RESID 4 (Q): HA 4.393 4.393 3.929 0.464 RESID 4 (Q): C 175.843 175.843 175.276 0.567 RESID 4 (Q): CA 56.155 56.155 57.935 -1.780 RESID 4 (Q): CB 29.413 29.413 27.642 1.771 RESID 4 (Q): H 8.899 8.899 9.065 -0.166 RESID 5 (T): N 115.866 115.866 118.768 -2.902 RESID 5 (T): HA 4.276 4.276 4.377 -0.101 RESID 5 (T): C 173.957 173.957 173.220 0.737 RESID 5 (T): CA 62.295 62.295 61.378 0.917 RESID 5 (T): CB 69.957 69.957 68.826 1.131 RESID 5 (T): H 8.063 8.063 7.946 0.117 RESID 6 (D): N 124.653 124.653 129.962 -5.309 RESID 6 (D): HA 4.750 4.750 4.903 -0.153 RESID 6 (D): C 174.159 174.159 174.101 0.058 RESID 6 (D): CA 54.022 54.022 53.436 0.586 RESID 6 (D): CB 41.741 41.741 42.500 -0.759 RESID 6 (D): H 8.499 8.499 8.080 0.419 RESID 7 (I): N 119.741 119.741 126.278 -6.537 RESID 7 (I): HA 4.992 4.992 4.957 0.035 RESID 7 (I): C 173.334 173.334 174.358 -1.024 RESID 7 (I): CA 60.213 60.213 59.789 0.424 RESID 7 (I): CB 40.206 40.206 40.624 -0.418 RESID 7 (I): H 7.799 7.799 8.246 -0.447 RESID 8 (S): N 121.920 121.920 125.882 -3.962 RESID 8 (S): HA 4.694 4.694 4.831 -0.137 RESID 8 (S): C 172.508 172.508 173.040 -0.532 RESID 8 (S): CA 56.801 56.801 57.189 -0.388 RESID 8 (S): CB 65.356 65.356 63.547 1.809 RESID 8 (S): H 8.850 8.850 9.064 -0.214 RESID 9 (V): N 125.845 125.845 127.753 -1.908 RESID 9 (V): HA 4.609 4.609 4.139 0.470 RESID 9 (V): C 174.647 174.647 175.442 -0.795 RESID 9 (V): CA 61.730 61.730 61.867 -0.137 RESID 9 (V): CB 34.372 34.372 32.337 2.035 RESID 9 (V): H 8.452 8.452 8.751 -0.299 RESID 10 (S): N 121.312 121.312 125.588 -4.276 RESID 10 (S): HA 4.725 4.725 4.747 -0.022 RESID 10 (S): C 171.784 171.784 172.287 -0.503 RESID 10 (S): CA 57.060 57.060 56.732 0.328 RESID 10 (S): CB 65.764 65.764 63.857 1.907 RESID 10 (S): H 8.624 8.624 8.943 -0.319 RESID 11 (L): N 124.101 124.101 129.003 -4.902 RESID 11 (L): HA 5.475 5.475 4.618 0.857 RESID 11 (L): C 175.894 175.894 175.518 0.376 RESID 11 (L): CA 53.556 53.556 54.450 -0.894 RESID 11 (L): CB 46.405 46.405 43.220 3.185 RESID 11 (L): H 8.443 8.443 8.782 -0.339 RESID 12 (L): N 124.363 124.363 129.125 -4.762 RESID 12 (L): HA 4.579 4.579 4.716 -0.137 RESID 12 (L): C 175.708 175.708 175.402 0.306 RESID 12 (L): CA 53.664 53.664 53.554 0.110 RESID 12 (L): CB 43.727 43.727 43.241 0.486 RESID 12 (L): H 8.977 8.977 9.303 -0.326 RESID 13 (K): N 121.228 121.228 123.722 -2.494 RESID 13 (K): HA 4.016 4.016 4.429 -0.413 RESID 13 (K): CA 54.332 54.332 53.833 0.499 RESID 13 (K): CB 31.787 31.787 31.910 -0.123 RESID 13 (K): H 8.151 8.151 8.547 -0.396 RESID 15 (P): HA 4.423 4.423 4.314 0.109 RESID 15 (P): CA 62.405 62.405 62.666 -0.261 RESID 15 (P): CB 31.948 31.948 30.322 1.626 RESID 16 (F): N 123.773 123.773 119.607 4.166 RESID 16 (F): HA 4.067 4.067 4.185 -0.118 RESID 16 (F): CA 60.874 60.874 58.656 2.218 RESID 16 (F): CB 39.063 39.063 38.669 0.394 RESID 16 (F): H 8.348 8.348 7.891 0.457 RESID 19 (I): HA 3.764 3.764 3.899 -0.135 RESID 19 (I): CA 64.709 64.709 62.186 2.523 RESID 19 (I): CB 38.630 38.630 38.178 0.452 RESID 19 (I): H 8.268 8.268 8.484 -0.216 RESID 20 (W): N 119.035 119.035 120.816 -1.781 RESID 20 (W): HA 4.942 4.942 4.803 0.139 RESID 20 (W): C 173.974 173.974 175.852 -1.878 RESID 20 (W): CA 55.508 55.508 55.770 -0.262 RESID 20 (W): CB 29.892 29.892 30.195 -0.303 RESID 20 (W): H 8.275 8.275 7.710 0.565 RESID 21 (T): N 122.056 122.056 117.477 4.579 RESID 21 (T): HA 4.585 4.585 4.617 -0.032 RESID 21 (T): CB 70.303 70.303 70.666 -0.363 RESID 21 (T): H 8.470 8.470 8.438 0.032 RESID 23 (Q): N 123.024 123.024 117.215 5.809 RESID 23 (Q): HA 4.149 4.149 4.388 -0.239 RESID 23 (Q): CA 58.179 58.179 56.545 1.634 RESID 23 (Q): CB 26.860 26.860 30.764 -3.904 RESID 23 (Q): H 8.638 8.638 8.041 0.597 RESID 24 (T): N 110.779 110.779 111.847 -1.068 RESID 24 (T): HA 4.785 4.785 4.531 0.254 RESID 24 (T): CA 60.278 60.278 61.173 -0.895 RESID 24 (T): CB 72.143 72.143 69.572 2.571 RESID 24 (T): H 7.402 7.402 7.730 -0.328 RESID 25 (A): HA 4.093 4.093 4.252 -0.159 RESID 25 (A): CA 53.882 53.882 51.519 2.363 RESID 25 (A): CB 19.459 19.459 18.196 1.263 RESID 26 (T): N 116.103 116.103 115.507 0.596 RESID 26 (T): CB 69.894 69.894 69.245 0.649 RESID 26 (T): H 7.874 7.874 7.387 0.487 RESID 27 (I): HA 3.717 3.717 3.867 -0.150 RESID 27 (I): CA 60.996 60.996 60.397 0.599 RESID 27 (I): CB 39.127 39.127 39.671 -0.544 RESID 27 (I): H 8.853 8.853 8.053 0.800 RESID 28 (V): N 125.545 125.545 123.034 2.511 RESID 28 (V): HA 4.651 4.651 4.467 0.184 RESID 28 (V): C 173.536 173.536 173.802 -0.266 RESID 28 (V): CA 62.257 62.257 61.466 0.791 RESID 28 (V): CB 34.186 34.186 35.238 -1.052 RESID 28 (V): H 7.502 7.502 8.443 -0.941 RESID 29 (C): N 128.977 128.977 128.460 0.517 RESID 29 (C): HA 5.182 5.182 5.176 0.006 RESID 29 (C): C 172.070 172.070 173.369 -1.299 RESID 29 (C): CA 53.381 53.381 56.636 -3.256 RESID 29 (C): CB 43.709 43.709 28.372 15.337 RESID 29 (C): H 9.907 9.907 9.578 0.329 RESID 30 (E): N 126.688 126.688 129.425 -2.737 RESID 30 (E): HA 4.852 4.852 5.206 -0.354 RESID 30 (E): CA 55.742 55.742 55.022 0.720 RESID 30 (E): CB 32.387 32.387 31.860 0.527 RESID 30 (E): H 9.217 9.217 8.929 0.288 RESID 31 (I): N 130.021 130.021 123.983 6.038 RESID 31 (I): HA 4.944 4.944 4.893 0.051 RESID 31 (I): C 174.580 174.580 174.220 0.360 RESID 31 (I): CA 60.795 60.795 59.382 1.413 RESID 31 (I): CB 40.658 40.658 40.124 0.534 RESID 31 (I): H 9.119 9.119 9.175 -0.056 RESID 32 (V): N 127.671 127.671 124.505 3.166 RESID 32 (V): HA 5.224 5.224 4.802 0.422 RESID 32 (V): C 176.331 176.331 174.991 1.340 RESID 32 (V): CA 61.204 61.204 60.026 1.178 RESID 32 (V): CB 34.236 34.236 33.066 1.170 RESID 32 (V): H 8.723 8.723 8.670 0.053 RESID 33 (Y): N 125.563 125.563 121.341 4.222 RESID 33 (Y): HA 5.385 5.385 5.422 -0.037 RESID 33 (Y): C 172.424 172.424 173.759 -1.335 RESID 33 (Y): CA 56.468 56.468 55.544 0.924 RESID 33 (Y): CB 41.612 41.612 40.612 1.000 RESID 33 (Y): H 9.114 9.114 8.997 0.117 RESID 34 (S): N 111.556 111.556 115.575 -4.019 RESID 34 (S): HA 4.749 4.749 4.845 -0.096 RESID 34 (S): C 174.108 174.108 174.016 0.092 RESID 34 (S): CA 57.900 57.900 57.287 0.613 RESID 34 (S): CB 65.956 65.956 65.044 0.912 RESID 34 (S): H 8.342 8.342 8.818 -0.476 RESID 35 (D): N 118.304 118.304 121.465 -3.161 RESID 35 (D): HA 4.365 4.365 4.422 -0.057 RESID 35 (D): C 175.018 175.018 175.365 -0.347 RESID 35 (D): CA 56.801 56.801 55.721 1.080 RESID 35 (D): CB 40.357 40.357 40.630 -0.273 RESID 35 (D): H 8.672 8.672 8.796 -0.124 RESID 36 (L): N 117.764 117.764 117.820 -0.056 RESID 36 (L): HA 4.524 4.524 4.286 0.238 RESID 36 (L): C 177.157 177.157 176.792 0.365 RESID 36 (L): CA 55.171 55.171 53.744 1.427 RESID 36 (L): CB 43.283 43.283 43.033 0.249 RESID 36 (L): H 7.357 7.357 7.517 -0.160 RESID 37 (E): N 120.855 120.855 120.061 0.794 RESID 37 (E): HA 4.462 4.462 4.347 0.115 RESID 37 (E): C 176.584 176.584 175.771 0.813 RESID 37 (E): CA 57.020 57.020 55.033 1.987 RESID 37 (E): CB 32.512 32.512 31.770 0.743 RESID 37 (E): H 9.557 9.557 8.610 0.947 RESID 38 (N): N 122.459 122.459 118.256 4.203 RESID 38 (N): HA 4.934 4.934 4.506 0.428 RESID 38 (N): C 174.192 174.192 175.286 -1.094 RESID 38 (N): CA 52.794 52.794 53.966 -1.172 RESID 38 (N): CB 40.087 40.087 37.889 2.198 RESID 38 (N): H 9.124 9.124 8.463 0.661 RESID 39 (I): N 119.708 119.708 123.598 -3.890 RESID 39 (I): HA 4.160 4.160 3.913 0.247 RESID 39 (I): C 176.416 176.416 176.156 0.260 RESID 39 (I): CA 62.166 62.166 61.706 0.460 RESID 39 (I): CB 38.218 38.218 38.453 -0.235 RESID 39 (I): H 7.252 7.252 8.138 -0.886 RESID 40 (K): N 128.321 128.321 127.233 1.088 RESID 40 (K): HA 4.403 4.403 4.680 -0.277 RESID 40 (K): C 173.755 173.755 174.709 -0.954 RESID 40 (K): CA 55.056 55.056 55.324 -0.268 RESID 40 (K): CB 36.010 36.010 34.550 1.460 RESID 40 (K): H 8.760 8.760 8.638 0.122 RESID 41 (V): N 121.679 121.679 126.538 -4.859 RESID 41 (V): HA 4.760 4.760 4.823 -0.063 RESID 41 (V): C 175.405 175.405 174.787 0.618 RESID 41 (V): CA 60.873 60.873 60.597 0.276 RESID 41 (V): CB 33.886 33.886 33.728 0.158 RESID 41 (V): H 7.902 7.902 8.583 -0.681 RESID 42 (F): N 126.800 126.800 128.448 -1.648 RESID 42 (F): HA 4.869 4.869 5.027 -0.158 RESID 42 (F): C 172.340 172.340 173.381 -1.041 RESID 42 (F): CA 56.090 56.090 56.789 -0.699 RESID 42 (F): CB 41.990 41.990 43.319 -1.329 RESID 42 (F): H 9.352 9.352 9.185 0.167 RESID 43 (W): N 119.314 119.314 124.077 -4.763 RESID 43 (W): HA 5.735 5.735 5.530 0.205 RESID 43 (W): C 177.393 177.393 174.114 3.279 RESID 43 (W): CA 55.896 55.896 55.293 0.603 RESID 43 (W): CB 32.055 32.055 33.142 -1.087 RESID 43 (W): H 8.847 8.847 8.055 0.792 RESID 44 (Q): N 118.782 118.782 120.849 -2.067 RESID 44 (Q): HA 5.004 5.004 4.919 0.085 RESID 44 (Q): C 175.035 175.035 173.748 1.287 RESID 44 (Q): CA 54.163 54.163 54.272 -0.109 RESID 44 (Q): CB 33.065 33.065 32.775 0.290 RESID 44 (Q): H 9.376 9.376 8.851 0.525 RESID 45 (V): N 121.659 121.659 122.951 -1.292 RESID 45 (V): HA 4.406 4.406 4.635 -0.229 RESID 45 (V): C 176.921 176.921 174.782 2.139 RESID 45 (V): CA 61.827 61.827 59.722 2.105 RESID 45 (V): CB 34.260 34.260 33.514 0.746 RESID 45 (V): H 8.796 8.796 8.841 -0.045 RESID 46 (N): N 128.796 128.796 126.626 2.170 RESID 46 (N): HA 4.383 4.383 4.353 0.030 RESID 46 (N): C 175.523 175.523 175.277 0.246 RESID 46 (N): CA 54.279 54.279 54.114 0.165 RESID 46 (N): CB 37.485 37.485 36.934 0.551 RESID 46 (N): H 9.628 9.628 8.825 0.803 RESID 47 (G): N 102.032 102.032 101.780 0.252 RESID 47 (G): C 173.519 173.519 174.560 -1.041 RESID 47 (G): CA 45.473 45.473 45.363 0.110 RESID 47 (G): H 8.820 8.820 8.459 0.361 RESID 48 (V): N 120.265 120.265 123.690 -3.425 RESID 48 (V): HA 4.255 4.255 4.174 0.081 RESID 48 (V): C 175.691 175.691 175.536 0.155 RESID 48 (V): CA 61.080 61.080 61.418 -0.338 RESID 48 (V): CB 34.420 34.420 32.869 1.551 RESID 48 (V): H 7.529 7.529 7.532 -0.003 RESID 49 (E): N 128.059 128.059 126.494 1.565 RESID 49 (E): HA 4.737 4.737 4.218 0.519 RESID 49 (E): C 175.927 175.927 176.223 -0.296 RESID 49 (E): CA 57.835 57.835 56.851 0.984 RESID 49 (E): CB 29.551 29.551 30.448 -0.897 RESID 49 (E): H 8.851 8.851 8.801 0.050 RESID 50 (R): N 128.391 128.391 125.327 3.064 RESID 50 (R): CA 54.280 54.280 55.359 -1.079 RESID 50 (R): CB 32.304 32.304 30.419 1.885 RESID 50 (R): H 8.704 8.704 7.926 0.778 RESID 51 (K): N 124.441 124.441 127.405 -2.964 RESID 51 (K): HA 4.529 4.529 4.115 0.414 RESID 51 (K): CA 56.868 56.868 56.888 -0.020 RESID 51 (K): CB 34.604 34.604 33.226 1.378 RESID 51 (K): H 8.772 8.772 8.541 0.231 RESID 52 (K): N 122.374 122.374 120.992 1.382 RESID 52 (K): HA 4.197 4.197 4.040 0.157 RESID 52 (K): C 176.921 176.921 177.324 -0.403 RESID 52 (K): CA 57.479 57.479 57.457 0.022 RESID 52 (K): CB 33.042 33.042 32.441 0.601 RESID 52 (K): H 7.752 7.752 8.356 -0.604 RESID 53 (G): N 112.970 112.970 106.349 6.621 RESID 53 (G): C 173.872 173.872 172.689 1.183 RESID 53 (G): CA 45.656 45.656 44.691 0.965 RESID 53 (G): H 8.832 8.832 8.313 0.519 RESID 54 (V): N 120.474 120.474 121.880 -1.406 RESID 54 (V): HA 4.483 4.483 4.578 -0.095 RESID 54 (V): C 176.870 176.870 174.753 2.117 RESID 54 (V): CA 62.101 62.101 61.567 0.534 RESID 54 (V): CB 33.587 33.587 33.005 0.582 RESID 54 (V): H 7.004 7.004 7.602 -0.598 RESID 55 (E): N 129.276 129.276 129.695 -0.419 RESID 55 (E): HA 4.717 4.717 4.689 0.028 RESID 55 (E): C 175.068 175.068 175.190 -0.122 RESID 55 (E): CA 55.831 55.831 54.697 1.135 RESID 55 (E): CB 32.917 32.917 31.712 1.205 RESID 55 (E): H 9.091 9.091 9.125 -0.034 RESID 56 (T): N 126.675 126.675 119.475 7.200 RESID 56 (T): HA 4.881 4.881 4.696 0.185 RESID 56 (T): CA 62.268 62.268 61.131 1.137 RESID 56 (T): CB 69.679 69.679 69.354 0.325 RESID 56 (T): H 9.162 9.162 8.672 0.490 RESID 57 (Q): N 127.368 127.368 125.467 1.901 RESID 57 (Q): HA 4.389 4.389 4.654 -0.265 RESID 57 (Q): C 175.254 175.254 175.344 -0.090 RESID 57 (Q): CA 55.285 55.285 54.638 0.647 RESID 57 (Q): CB 30.505 30.505 30.742 -0.237 RESID 57 (Q): H 8.638 8.638 8.468 0.170 RESID 58 (N): N 118.031 118.031 118.920 -0.889 RESID 58 (N): HA 4.840 4.840 4.962 -0.122 RESID 58 (N): CA 52.081 52.081 51.954 0.127 RESID 58 (N): CB 37.293 37.293 38.069 -0.777 RESID 58 (N): H 8.398 8.398 8.516 -0.118 RESID 59 (P): HA 4.615 4.615 4.879 -0.264 RESID 59 (P): CA 63.453 63.453 63.004 0.449 RESID 59 (P): CB 32.262 32.262 32.535 -0.273 RESID 60 (E): N 122.445 122.445 120.608 1.837 RESID 60 (E): HA 4.638 4.638 4.429 0.209 RESID 60 (E): C 175.574 175.574 174.952 0.622 RESID 60 (E): CA 54.797 54.797 54.700 0.097 RESID 60 (E): CB 32.614 32.614 31.971 0.643 RESID 60 (E): H 8.704 8.704 8.895 -0.191 RESID 61 (W): N 125.833 125.833 121.269 4.564 RESID 61 (W): HA 5.060 5.060 5.365 -0.305 RESID 61 (W): C 176.651 176.651 175.901 0.750 RESID 61 (W): CA 57.163 57.163 55.028 2.135 RESID 61 (W): CB 30.886 30.886 31.352 -0.466 RESID 61 (W): H 8.817 8.817 7.500 1.317 RESID 62 (S): N 120.682 120.682 119.977 0.705 RESID 62 (S): HA 4.424 4.424 4.805 -0.381 RESID 62 (S): C 174.614 174.614 175.163 -0.549 RESID 62 (S): CA 57.422 57.422 56.546 0.876 RESID 62 (S): CB 64.113 64.113 63.696 0.417 RESID 62 (S): H 8.551 8.551 8.741 -0.190 RESID 63 (G): N 112.655 112.655 115.761 -3.106 RESID 63 (G): CA 46.488 46.488 46.072 0.416 RESID 63 (G): H 6.895 6.895 8.617 -1.722 RESID 64 (S): HA 4.347 4.347 4.500 -0.153 RESID 64 (S): CA 59.027 59.027 58.780 0.247 RESID 64 (S): CB 63.975 63.975 63.458 0.517 RESID 65 (K): N 120.463 120.463 122.498 -2.035 RESID 65 (K): HA 4.483 4.483 4.445 0.038 RESID 65 (K): C 174.816 174.816 175.202 -0.386 RESID 65 (K): CA 54.862 54.862 55.831 -0.969 RESID 65 (K): CB 35.788 35.788 34.025 1.763 RESID 65 (K): H 7.441 7.441 7.899 -0.458 RESID 66 (S): N 117.984 117.984 116.641 1.343 RESID 66 (S): HA 4.999 4.999 5.353 -0.354 RESID 66 (S): C 172.205 172.205 173.724 -1.519 RESID 66 (S): CA 57.739 57.739 57.230 0.509 RESID 66 (S): CB 64.876 64.876 66.147 -1.271 RESID 66 (S): H 8.522 8.522 8.885 -0.363 RESID 67 (T): N 115.663 115.663 119.616 -3.953 RESID 67 (T): HA 5.608 5.608 4.817 0.791 RESID 67 (T): C 175.102 175.102 172.943 2.159 RESID 67 (T): CA 60.739 60.739 61.799 -1.060 RESID 67 (T): CB 72.013 72.013 70.621 1.392 RESID 67 (T): H 8.354 8.354 9.022 -0.668 RESID 68 (I): N 127.394 127.394 128.638 -1.244 RESID 68 (I): HA 4.303 4.303 4.451 -0.148 RESID 68 (I): C 173.519 173.519 173.842 -0.323 RESID 68 (I): CA 61.276 61.276 59.251 2.025 RESID 68 (I): CB 43.127 43.127 41.503 1.624 RESID 68 (I): H 9.529 9.529 9.020 0.509 RESID 69 (V): N 125.903 125.903 128.077 -2.174 RESID 69 (V): HA 4.857 4.857 4.543 0.314 RESID 69 (V): C 174.917 174.917 174.272 0.645 RESID 69 (V): CA 61.241 61.241 60.367 0.874 RESID 69 (V): CB 34.136 34.136 33.357 0.779 RESID 69 (V): H 7.253 7.253 8.735 -1.482 RESID 70 (S): N 121.681 121.681 126.192 -4.511 RESID 70 (S): HA 5.397 5.397 5.613 -0.216 RESID 70 (S): C 173.047 173.047 173.382 -0.335 RESID 70 (S): CA 56.407 56.407 57.244 -0.837 RESID 70 (S): CB 64.832 64.832 65.558 -0.726 RESID 70 (S): H 9.302 9.302 9.357 -0.055 RESID 71 (K): N 127.421 127.421 125.495 1.926 RESID 71 (K): HA 5.360 5.360 4.904 0.456 RESID 71 (K): C 173.603 173.603 174.395 -0.792 RESID 71 (K): CA 54.771 54.771 55.183 -0.412 RESID 71 (K): CB 36.108 36.108 35.595 0.513 RESID 71 (K): H 9.029 9.029 9.201 -0.172 RESID 72 (L): N 124.252 124.252 122.270 1.982 RESID 72 (L): HA 4.282 4.282 4.566 -0.284 RESID 72 (L): C 174.075 174.075 175.500 -1.425 RESID 72 (L): CA 53.000 53.000 52.522 0.478 RESID 72 (L): CB 41.516 41.516 43.543 -2.027 RESID 72 (L): H 8.407 8.407 8.870 -0.463 RESID 73 (K): N 128.141 128.141 128.878 -0.737 RESID 73 (K): HA 4.778 4.778 4.172 0.606 RESID 73 (K): C 176.331 176.331 174.528 1.803 RESID 73 (K): CA 55.250 55.250 56.125 -0.875 RESID 73 (K): CB 33.333 33.333 32.774 0.559 RESID 73 (K): H 8.090 8.090 8.692 -0.602 RESID 74 (V): N 121.453 121.453 124.180 -2.727 RESID 74 (V): HA 4.632 4.632 4.156 0.476 RESID 74 (V): C 175.590 175.590 174.234 1.356 RESID 74 (V): CA 58.455 58.455 59.810 -1.355 RESID 74 (V): CB 35.744 35.744 35.760 -0.016 RESID 74 (V): H 8.730 8.730 7.966 0.764 RESID 75 (M): N 119.151 119.151 123.017 -3.866 RESID 75 (M): HA 4.560 4.560 4.556 0.004 RESID 75 (M): CA 55.753 55.753 53.532 2.221 RESID 75 (M): CB 32.563 32.563 31.420 1.143 RESID 75 (M): H 8.724 8.724 8.293 0.431 RESID 76 (A): N 127.351 127.351 128.838 -1.487 RESID 76 (A): HA 3.742 3.742 4.005 -0.263 RESID 76 (A): C 178.487 178.487 179.342 -0.855 RESID 76 (A): CA 55.953 55.953 55.744 0.209 RESID 76 (A): CB 17.994 17.994 18.340 -0.346 RESID 76 (A): H 8.460 8.460 8.391 0.069 RESID 77 (S): N 110.202 110.202 112.836 -2.634 RESID 77 (S): HA 4.149 4.149 4.147 0.002 RESID 77 (S): C 176.550 176.550 176.755 -0.205 RESID 77 (S): CA 60.894 60.894 61.955 -1.061 RESID 77 (S): CB 61.996 61.996 62.765 -0.769 RESID 77 (S): H 8.460 8.460 8.542 -0.082 RESID 78 (E): N 124.828 124.828 123.541 1.287 RESID 78 (E): HA 4.150 4.150 4.140 0.010 RESID 78 (E): C 179.599 179.599 178.361 1.238 RESID 78 (E): CA 59.118 59.118 59.668 -0.550 RESID 78 (E): CB 31.372 31.372 29.582 1.790 RESID 78 (E): H 7.336 7.336 7.970 -0.634 RESID 79 (W): N 123.252 123.252 121.683 1.569 RESID 79 (W): HA 4.634 4.634 4.378 0.256 RESID 79 (W): CA 60.794 60.794 59.589 1.206 RESID 79 (W): CB 29.468 29.468 29.785 -0.317 RESID 79 (W): H 7.469 7.469 8.405 -0.936 RESID 80 (D): N 116.114 116.114 118.579 -2.465 RESID 80 (D): HA 4.293 4.293 4.282 0.011 RESID 80 (D): C 177.174 177.174 177.516 -0.342 RESID 80 (D): CA 56.607 56.607 56.620 -0.013 RESID 80 (D): CB 41.334 41.334 40.664 0.670 RESID 80 (D): H 8.816 8.816 8.361 0.455 RESID 81 (S): N 112.692 112.692 112.545 0.147 RESID 81 (S): HA 4.338 4.338 4.389 -0.051 RESID 81 (S): C 175.203 175.203 174.673 0.530 RESID 81 (S): CA 59.645 59.645 58.571 1.074 RESID 81 (S): CB 64.055 64.055 63.617 0.438 RESID 81 (S): H 7.393 7.393 7.560 -0.167 RESID 82 (G): N 108.811 108.811 109.831 -1.020 RESID 82 (G): C 173.687 173.687 175.092 -1.405 RESID 82 (G): CA 46.220 46.220 45.680 0.540 RESID 82 (G): H 7.587 7.587 7.549 0.038 RESID 83 (T): N 116.253 116.253 115.670 0.583 RESID 83 (T): HA 3.668 3.668 4.147 -0.479 RESID 83 (T): C 170.908 170.908 174.830 -3.922 RESID 83 (T): CA 63.674 63.674 63.773 -0.099 RESID 83 (T): CB 70.037 70.037 70.140 -0.103 RESID 83 (T): H 6.788 6.788 7.608 -0.820 RESID 84 (E): N 124.967 124.967 125.862 -0.895 RESID 84 (E): HA 4.677 4.677 4.543 0.134 RESID 84 (E): C 174.462 174.462 175.705 -1.243 RESID 84 (E): CA 55.508 55.508 56.360 -0.852 RESID 84 (E): CB 32.044 32.044 30.825 1.219 RESID 84 (E): H 8.006 8.006 8.542 -0.536 RESID 85 (Y): N 127.327 127.327 122.221 5.106 RESID 85 (Y): HA 4.949 4.949 5.174 -0.225 RESID 85 (Y): C 174.563 174.563 174.414 0.149 RESID 85 (Y): CA 58.449 58.449 57.541 0.908 RESID 85 (Y): CB 41.291 41.291 42.467 -1.176 RESID 85 (Y): H 8.993 8.993 8.166 0.827 RESID 86 (V): N 121.985 121.985 122.146 -0.161 RESID 86 (V): HA 4.884 4.884 4.798 0.086 RESID 86 (V): C 173.822 173.822 173.708 0.114 RESID 86 (V): CA 60.701 60.701 60.312 0.389 RESID 86 (V): CB 35.536 35.536 35.487 0.049 RESID 86 (V): H 8.873 8.873 8.937 -0.064 RESID 87 (C): N 127.376 127.376 126.094 1.282 RESID 87 (C): HA 3.909 3.909 4.639 -0.730 RESID 87 (C): C 171.211 171.211 173.288 -2.077 RESID 87 (C): CA 52.879 52.879 56.119 -3.240 RESID 87 (C): CB 44.008 44.008 27.018 16.990 RESID 87 (C): H 8.312 8.312 8.915 -0.603 RESID 88 (L): N 127.118 127.118 130.051 -2.933 RESID 88 (L): HA 4.946 4.946 5.621 -0.675 RESID 88 (L): C 173.957 173.957 175.570 -1.613 RESID 88 (L): CA 54.504 54.504 53.493 1.011 RESID 88 (L): CB 45.537 45.537 45.790 -0.253 RESID 88 (L): H 8.837 8.837 9.098 -0.261 RESID 89 (V): N 120.421 120.421 121.447 -1.026 RESID 89 (V): HA 4.864 4.864 4.770 0.094 RESID 89 (V): C 174.580 174.580 174.407 0.173 RESID 89 (V): CA 60.421 60.421 60.987 -0.566 RESID 89 (V): CB 34.505 34.505 34.623 -0.118 RESID 89 (V): H 8.687 8.687 9.070 -0.383 RESID 90 (E): N 122.482 122.482 124.925 -2.443 RESID 90 (E): HA 4.823 4.823 4.824 -0.001 RESID 90 (E): C 174.664 174.664 173.980 0.684 RESID 90 (E): CA 54.202 54.202 54.239 -0.037 RESID 90 (E): CB 34.685 34.685 33.538 1.147 RESID 90 (E): H 8.551 8.551 8.910 -0.359 RESID 91 (D): N 119.348 119.348 120.774 -1.426 RESID 91 (D): HA 4.744 4.744 4.898 -0.154 RESID 91 (D): C 176.921 176.921 176.830 0.091 RESID 91 (D): CA 54.603 54.603 52.230 2.373 RESID 91 (D): CB 47.558 47.558 43.593 3.965 RESID 91 (D): H 7.980 7.980 8.432 -0.453 RESID 92 (S): N 121.504 121.504 117.973 3.531 RESID 92 (S): HA 4.158 4.158 4.193 -0.035 RESID 92 (S): C 175.574 175.574 175.406 0.168 RESID 92 (S): CA 61.803 61.803 61.033 0.770 RESID 92 (S): CB 62.911 62.911 63.132 -0.221 RESID 92 (S): H 7.973 7.973 8.904 -0.931 RESID 93 (E): N 121.008 121.008 118.434 2.574 RESID 93 (E): HA 4.289 4.289 4.295 -0.006 RESID 93 (E): C 176.517 176.517 176.340 0.177 RESID 93 (E): CA 56.610 56.610 55.309 1.301 RESID 93 (E): CB 29.975 29.975 29.851 0.124 RESID 93 (E): H 9.782 9.782 8.096 1.686 RESID 94 (L): N 121.375 121.375 122.577 -1.202 RESID 94 (L): HA 4.785 4.785 4.613 0.172 RESID 94 (L): CA 51.759 51.759 52.398 -0.639 RESID 94 (L): CB 42.854 42.854 42.341 0.513 RESID 94 (L): H 7.802 7.802 7.388 0.414 RESID 95 (P): HA 4.284 4.284 4.371 -0.087 RESID 95 (P): CA 64.807 64.807 63.802 1.005 RESID 95 (P): CB 32.300 32.300 32.156 0.145 RESID 96 (T): N 109.657 109.657 109.957 -0.300 RESID 96 (T): HA 4.499 4.499 4.670 -0.171 RESID 96 (T): CA 58.673 58.673 58.535 0.139 RESID 96 (T): CB 70.994 70.994 70.790 0.204 RESID 96 (T): H 7.094 7.094 7.536 -0.442 RESID 97 (P): HA 4.746 4.746 4.764 -0.018 RESID 97 (P): CA 63.294 63.294 62.455 0.839 RESID 97 (P): CB 32.969 32.969 32.426 0.543 RESID 98 (V): N 122.997 122.997 121.290 1.707 RESID 98 (V): HA 4.208 4.208 4.445 -0.237 RESID 98 (V): C 173.923 173.923 173.971 -0.048 RESID 98 (V): CA 61.972 61.972 59.633 2.339 RESID 98 (V): CB 33.468 33.468 35.292 -1.824 RESID 98 (V): H 8.358 8.358 8.829 -0.471 RESID 99 (K): N 122.194 122.194 124.026 -1.832 RESID 99 (K): HA 5.482 5.482 5.596 -0.114 RESID 99 (K): C 174.984 174.984 174.668 0.316 RESID 99 (K): CA 54.322 54.322 53.742 0.580 RESID 99 (K): CB 37.320 37.320 36.141 1.179 RESID 99 (K): H 8.340 8.340 8.205 0.135 RESID 100 (A): N 123.875 123.875 122.456 1.419 RESID 100 (A): HA 4.638 4.638 4.566 0.072 RESID 100 (A): C 174.243 174.243 174.885 -0.642 RESID 100 (A): CA 51.392 51.392 51.604 -0.212 RESID 100 (A): CB 23.012 23.012 21.318 1.694 RESID 100 (A): H 8.600 8.600 8.491 0.109 RESID 101 (S): N 114.189 114.189 116.262 -2.073 RESID 101 (S): HA 5.761 5.761 5.614 0.147 RESID 101 (S): C 173.519 173.519 173.796 -0.277 RESID 101 (S): CA 56.346 56.346 56.286 0.060 RESID 101 (S): CB 67.504 67.504 65.435 2.069 RESID 101 (S): H 8.367 8.367 8.384 -0.017 RESID 102 (I): N 121.742 121.742 123.751 -2.009 RESID 102 (I): HA 4.778 4.778 4.562 0.216 RESID 102 (I): C 170.824 170.824 173.927 -3.103 RESID 102 (I): CA 61.198 61.198 59.649 1.549 RESID 102 (I): CB 41.820 41.820 41.996 -0.176 RESID 102 (I): H 9.317 9.317 9.198 0.119 RESID 103 (R): N 120.111 120.111 125.132 -5.021 RESID 103 (R): HA 4.581 4.581 4.709 -0.128 RESID 103 (R): C 174.411 174.411 174.614 -0.203 RESID 103 (R): CA 54.474 54.474 54.454 0.020 RESID 103 (R): CB 34.589 34.589 32.650 1.939 RESID 103 (R): H 7.525 7.525 8.320 -0.795 RESID 104 (K): N 126.177 126.177 122.996 3.181 RESID 104 (K): HA 3.614 3.614 4.057 -0.443 RESID 104 (K): C 175.287 175.287 175.233 0.054 RESID 104 (K): CA 58.288 58.288 56.204 2.084 RESID 104 (K): CB 32.169 32.169 30.955 1.214 RESID 104 (K): H 9.077 9.077 8.159 0.918 N HA C CA CB H RESID 3 (R): ----- -0.161 ----- 0.928 0.261 ----- RESID 4 (Q): -0.810 0.464 0.567 -1.780 1.771 -0.166 RESID 5 (T): -2.902 -0.101 0.737 0.917 1.131 0.117 RESID 6 (D): -5.309 -0.153 0.058 0.586 -0.759 0.419 RESID 7 (I): -6.537 0.035 -1.024 0.424 -0.418 -0.447 RESID 8 (S): -3.962 -0.137 -0.532 -0.388 1.809 -0.214 RESID 9 (V): -1.908 0.470 -0.795 -0.137 2.035 -0.299 RESID 10 (S): -4.276 -0.022 -0.503 0.328 1.907 -0.319 RESID 11 (L): -4.902 0.857 0.376 -0.894 3.185 -0.339 RESID 12 (L): -4.762 -0.137 0.306 0.110 0.486 -0.326 RESID 13 (K): -2.494 -0.413 ----- 0.499 -0.123 -0.396 RESID 15 (P): ----- 0.109 ----- -0.261 1.626 ----- RESID 16 (F): 4.166 -0.118 ----- 2.218 0.394 0.457 RESID 19 (I): ----- -0.135 ----- 2.523 0.452 -0.216 RESID 20 (W): -1.781 0.139 -1.878 -0.262 -0.303 0.565 RESID 21 (T): 4.579 -0.032 ----- ----- -0.363 0.032 RESID 23 (Q): 5.809 -0.239 ----- 1.634 -3.904 0.597 RESID 24 (T): -1.068 0.254 ----- -0.895 2.571 -0.328 RESID 25 (A): ----- -0.159 ----- 2.363 1.263 ----- RESID 26 (T): 0.596 ----- ----- ----- 0.649 0.487 RESID 27 (I): ----- -0.150 ----- 0.599 -0.544 0.800 RESID 28 (V): 2.511 0.184 -0.266 0.791 -1.052 -0.941 RESID 29 (C): 0.517 0.006 -1.299 -3.256 15.337 0.329 RESID 30 (E): -2.737 -0.354 ----- 0.720 0.527 0.288 RESID 31 (I): 6.038 0.051 0.360 1.413 0.534 -0.056 RESID 32 (V): 3.166 0.422 1.340 1.178 1.170 0.053 RESID 33 (Y): 4.222 -0.037 -1.335 0.924 1.000 0.117 RESID 34 (S): -4.019 -0.096 0.092 0.613 0.912 -0.476 RESID 35 (D): -3.161 -0.057 -0.347 1.080 -0.273 -0.124 RESID 36 (L): -0.056 0.238 0.365 1.427 0.249 -0.160 RESID 37 (E): 0.794 0.115 0.813 1.987 0.743 0.947 RESID 38 (N): 4.203 0.428 -1.094 -1.172 2.198 0.661 RESID 39 (I): -3.890 0.247 0.260 0.460 -0.235 -0.886 RESID 40 (K): 1.088 -0.277 -0.954 -0.268 1.460 0.122 RESID 41 (V): -4.859 -0.063 0.618 0.276 0.158 -0.681 RESID 42 (F): -1.648 -0.158 -1.041 -0.699 -1.329 0.167 RESID 43 (W): -4.763 0.205 3.279 0.603 -1.087 0.792 RESID 44 (Q): -2.067 0.085 1.287 -0.109 0.290 0.525 RESID 45 (V): -1.292 -0.229 2.139 2.105 0.746 -0.045 RESID 46 (N): 2.170 0.030 0.246 0.165 0.551 0.803 RESID 47 (G): 0.252 ----- -1.041 0.110 ----- 0.361 RESID 48 (V): -3.425 0.081 0.155 -0.338 1.551 -0.003 RESID 49 (E): 1.565 0.519 -0.296 0.984 -0.897 0.050 RESID 50 (R): 3.064 ----- ----- -1.079 1.885 0.778 RESID 51 (K): -2.964 0.414 ----- -0.020 1.378 0.231 RESID 52 (K): 1.382 0.157 -0.403 0.022 0.601 -0.604 RESID 53 (G): 6.621 ----- 1.183 0.965 ----- 0.519 RESID 54 (V): -1.406 -0.095 2.117 0.534 0.582 -0.598 RESID 55 (E): -0.419 0.028 -0.122 1.135 1.205 -0.034 RESID 56 (T): 7.200 0.185 ----- 1.137 0.325 0.490 RESID 57 (Q): 1.901 -0.265 -0.090 0.647 -0.237 0.170 RESID 58 (N): -0.889 -0.122 ----- 0.127 -0.777 -0.118 RESID 59 (P): ----- -0.264 ----- 0.449 -0.273 ----- RESID 60 (E): 1.837 0.209 0.622 0.097 0.643 -0.191 RESID 61 (W): 4.564 -0.305 0.750 2.135 -0.466 1.317 RESID 62 (S): 0.705 -0.381 -0.549 0.876 0.417 -0.190 RESID 63 (G): -3.106 ----- ----- 0.416 ----- -1.722 RESID 64 (S): ----- -0.153 ----- 0.247 0.517 ----- RESID 65 (K): -2.035 0.038 -0.386 -0.969 1.763 -0.458 RESID 66 (S): 1.343 -0.354 -1.519 0.509 -1.271 -0.363 RESID 67 (T): -3.953 0.791 2.159 -1.060 1.392 -0.668 RESID 68 (I): -1.244 -0.148 -0.323 2.025 1.624 0.509 RESID 69 (V): -2.174 0.314 0.645 0.874 0.779 -1.482 RESID 70 (S): -4.511 -0.216 -0.335 -0.837 -0.726 -0.055 RESID 71 (K): 1.926 0.456 -0.792 -0.412 0.513 -0.172 RESID 72 (L): 1.982 -0.284 -1.425 0.478 -2.027 -0.463 RESID 73 (K): -0.737 0.606 1.803 -0.875 0.559 -0.602 RESID 74 (V): -2.727 0.476 1.356 -1.355 -0.016 0.764 RESID 75 (M): -3.866 0.004 ----- 2.221 1.143 0.431 RESID 76 (A): -1.487 -0.263 -0.855 0.209 -0.346 0.069 RESID 77 (S): -2.634 0.002 -0.205 -1.061 -0.769 -0.082 RESID 78 (E): 1.287 0.010 1.238 -0.550 1.790 -0.634 RESID 79 (W): 1.569 0.256 ----- 1.206 -0.317 -0.936 RESID 80 (D): -2.465 0.011 -0.342 -0.013 0.670 0.455 RESID 81 (S): 0.147 -0.051 0.530 1.074 0.438 -0.167 RESID 82 (G): -1.020 ----- -1.405 0.540 ----- 0.038 RESID 83 (T): 0.583 -0.479 -3.922 -0.099 -0.103 -0.820 RESID 84 (E): -0.895 0.134 -1.243 -0.852 1.219 -0.536 RESID 85 (Y): 5.106 -0.225 0.149 0.908 -1.176 0.827 RESID 86 (V): -0.161 0.086 0.114 0.389 0.049 -0.064 RESID 87 (C): 1.282 -0.730 -2.077 -3.240 16.990 -0.603 RESID 88 (L): -2.933 -0.675 -1.613 1.011 -0.253 -0.261 RESID 89 (V): -1.026 0.094 0.173 -0.566 -0.118 -0.383 RESID 90 (E): -2.443 -0.001 0.684 -0.037 1.147 -0.359 RESID 91 (D): -1.426 -0.154 0.091 2.373 3.965 -0.453 RESID 92 (S): 3.531 -0.035 0.168 0.770 -0.221 -0.931 RESID 93 (E): 2.574 -0.006 0.177 1.301 0.124 1.686 RESID 94 (L): -1.202 0.172 ----- -0.639 0.513 0.414 RESID 95 (P): ----- -0.087 ----- 1.005 0.145 ----- RESID 96 (T): -0.300 -0.171 ----- 0.139 0.204 -0.442 RESID 97 (P): ----- -0.018 ----- 0.839 0.543 ----- RESID 98 (V): 1.707 -0.237 -0.048 2.339 -1.824 -0.471 RESID 99 (K): -1.832 -0.114 0.316 0.580 1.179 0.135 RESID 100 (A): 1.419 0.072 -0.642 -0.212 1.694 0.109 RESID 101 (S): -2.073 0.147 -0.277 0.060 2.069 -0.017 RESID 102 (I): -2.009 0.216 -3.103 1.549 -0.176 0.119 RESID 103 (R): -5.021 -0.128 -0.203 0.020 1.939 -0.795 RESID 104 (K): 3.181 -0.443 0.054 2.084 1.214 0.918 DATA CS_STAT_INFO N RMS: 3.063 ppm Count: 89 Average Difference: 0.393 +/- 3.055 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 102 Average Difference: -0.009 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.155 ppm Count: 73 Average Difference: 0.095 +/- 1.159 ppm DATA CS_STAT_INFO CA RMS: 1.150 ppm Count: 97 Average Difference: -0.368 +/- 1.095 ppm DATA CS_STAT_INFO CB RMS: 2.662 ppm Count: 94 Average Difference: -0.806 +/- 2.550 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 91 Average Difference: 0.038 +/- 0.575 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.533 43.533 44.913 -1.380 RESID 3 (R): HA 4.368 4.368 3.973 0.395 RESID 3 (R): CA 56.394 56.394 56.602 -0.208 RESID 3 (R): CB 31.358 31.358 29.565 1.793 RESID 4 (Q): N 122.771 122.771 119.455 3.316 RESID 4 (Q): HA 4.393 4.393 4.440 -0.047 RESID 4 (Q): C 175.843 175.843 176.096 -0.253 RESID 4 (Q): CA 56.155 56.155 55.703 0.452 RESID 4 (Q): CB 29.413 29.413 29.679 -0.266 RESID 4 (Q): H 8.899 8.899 8.065 0.834 RESID 5 (T): N 115.866 115.866 122.404 -6.538 RESID 5 (T): HA 4.276 4.276 4.275 0.001 RESID 5 (T): C 173.957 173.957 174.141 -0.184 RESID 5 (T): CA 62.295 62.295 62.236 0.059 RESID 5 (T): CB 69.957 69.957 68.749 1.208 RESID 5 (T): H 8.063 8.063 8.543 -0.480 RESID 6 (D): N 124.653 124.653 130.649 -5.996 RESID 6 (D): HA 4.750 4.750 4.824 -0.074 RESID 6 (D): C 174.159 174.159 174.259 -0.100 RESID 6 (D): CA 54.022 54.022 54.071 -0.049 RESID 6 (D): CB 41.741 41.741 42.021 -0.280 RESID 6 (D): H 8.499 8.499 8.181 0.318 RESID 7 (I): N 119.741 119.741 125.957 -6.216 RESID 7 (I): HA 4.992 4.992 4.533 0.459 RESID 7 (I): C 173.334 173.334 174.437 -1.103 RESID 7 (I): CA 60.213 60.213 60.077 0.137 RESID 7 (I): CB 40.206 40.206 40.052 0.154 RESID 7 (I): H 7.799 7.799 8.308 -0.509 RESID 8 (S): N 121.920 121.920 126.183 -4.263 RESID 8 (S): HA 4.694 4.694 4.817 -0.123 RESID 8 (S): C 172.508 172.508 172.449 0.059 RESID 8 (S): CA 56.801 56.801 57.492 -0.691 RESID 8 (S): CB 65.356 65.356 63.692 1.664 RESID 8 (S): H 8.850 8.850 8.816 0.034 RESID 9 (V): N 125.845 125.845 127.567 -1.722 RESID 9 (V): HA 4.609 4.609 4.697 -0.088 RESID 9 (V): C 174.647 174.647 174.837 -0.190 RESID 9 (V): CA 61.730 61.730 60.083 1.647 RESID 9 (V): CB 34.372 34.372 33.151 1.221 RESID 9 (V): H 8.452 8.452 8.469 -0.017 RESID 10 (S): N 121.312 121.312 125.792 -4.480 RESID 10 (S): HA 4.725 4.725 4.840 -0.115 RESID 10 (S): C 171.784 171.784 172.735 -0.951 RESID 10 (S): CA 57.060 57.060 57.118 -0.058 RESID 10 (S): CB 65.764 65.764 65.623 0.141 RESID 10 (S): H 8.624 8.624 9.024 -0.400 RESID 11 (L): N 124.101 124.101 126.750 -2.649 RESID 11 (L): HA 5.475 5.475 4.925 0.550 RESID 11 (L): C 175.894 175.894 176.238 -0.344 RESID 11 (L): CA 53.556 53.556 54.024 -0.468 RESID 11 (L): CB 46.405 46.405 43.340 3.065 RESID 11 (L): H 8.443 8.443 8.773 -0.330 RESID 12 (L): N 124.363 124.363 127.193 -2.830 RESID 12 (L): HA 4.579 4.579 4.751 -0.172 RESID 12 (L): C 175.708 175.708 174.954 0.754 RESID 12 (L): CA 53.664 53.664 53.702 -0.038 RESID 12 (L): CB 43.727 43.727 44.323 -0.596 RESID 12 (L): H 8.977 8.977 9.281 -0.304 RESID 13 (K): N 121.228 121.228 126.299 -5.071 RESID 13 (K): HA 4.016 4.016 4.248 -0.232 RESID 13 (K): CA 54.332 54.332 53.911 0.421 RESID 13 (K): CB 31.787 31.787 31.551 0.236 RESID 13 (K): H 8.151 8.151 8.359 -0.208 RESID 15 (P): HA 4.423 4.423 4.030 0.393 RESID 15 (P): CA 62.405 62.405 62.728 -0.323 RESID 15 (P): CB 31.948 31.948 32.103 -0.155 RESID 16 (F): N 123.773 123.773 122.898 0.875 RESID 16 (F): HA 4.067 4.067 4.753 -0.686 RESID 16 (F): CA 60.874 60.874 56.981 3.893 RESID 16 (F): CB 39.063 39.063 39.046 0.017 RESID 16 (F): H 8.348 8.348 8.390 -0.042 RESID 19 (I): HA 3.764 3.764 3.966 -0.202 RESID 19 (I): CA 64.709 64.709 62.592 2.117 RESID 19 (I): CB 38.630 38.630 38.111 0.519 RESID 19 (I): H 8.268 8.268 8.041 0.227 RESID 20 (W): N 119.035 119.035 120.368 -1.333 RESID 20 (W): HA 4.942 4.942 4.973 -0.031 RESID 20 (W): C 173.974 173.974 175.112 -1.138 RESID 20 (W): CA 55.508 55.508 56.554 -1.046 RESID 20 (W): CB 29.892 29.892 31.258 -1.366 RESID 20 (W): H 8.275 8.275 7.609 0.666 RESID 21 (T): N 122.056 122.056 114.600 7.456 RESID 21 (T): HA 4.585 4.585 4.694 -0.109 RESID 21 (T): CB 70.303 70.303 70.322 -0.019 RESID 21 (T): H 8.470 8.470 8.103 0.367 RESID 23 (Q): N 123.024 123.024 118.597 4.427 RESID 23 (Q): HA 4.149 4.149 4.224 -0.075 RESID 23 (Q): CA 58.179 58.179 57.470 0.709 RESID 23 (Q): CB 26.860 26.860 28.934 -2.074 RESID 23 (Q): H 8.638 8.638 8.781 -0.143 RESID 24 (T): N 110.779 110.779 109.418 1.361 RESID 24 (T): HA 4.785 4.785 4.405 0.380 RESID 24 (T): CA 60.278 60.278 61.280 -1.002 RESID 24 (T): CB 72.143 72.143 69.694 2.449 RESID 24 (T): H 7.402 7.402 7.616 -0.214 RESID 25 (A): HA 4.093 4.093 4.137 -0.044 RESID 25 (A): CA 53.882 53.882 51.853 2.029 RESID 25 (A): CB 19.459 19.459 17.773 1.686 RESID 26 (T): N 116.103 116.103 115.792 0.311 RESID 26 (T): CB 69.894 69.894 69.176 0.718 RESID 26 (T): H 7.874 7.874 7.422 0.452 RESID 27 (I): HA 3.717 3.717 3.930 -0.213 RESID 27 (I): CA 60.996 60.996 58.567 2.429 RESID 27 (I): CB 39.127 39.127 38.172 0.955 RESID 27 (I): H 8.853 8.853 8.220 0.633 RESID 28 (V): N 125.545 125.545 124.423 1.122 RESID 28 (V): HA 4.651 4.651 4.521 0.130 RESID 28 (V): C 173.536 173.536 173.807 -0.271 RESID 28 (V): CA 62.257 62.257 61.564 0.693 RESID 28 (V): CB 34.186 34.186 35.290 -1.104 RESID 28 (V): H 7.502 7.502 8.471 -0.969 RESID 29 (C): N 128.977 128.977 128.885 0.092 RESID 29 (C): HA 5.182 5.182 5.447 -0.266 RESID 29 (C): C 172.070 172.070 173.302 -1.232 RESID 29 (C): CA 53.381 53.381 56.095 -2.714 RESID 29 (C): CB 43.709 43.709 28.877 14.832 RESID 29 (C): H 9.907 9.907 9.612 0.295 RESID 30 (E): N 126.688 126.688 129.518 -2.830 RESID 30 (E): HA 4.852 4.852 5.029 -0.177 RESID 30 (E): CA 55.742 55.742 54.818 0.924 RESID 30 (E): CB 32.387 32.387 32.030 0.357 RESID 30 (E): H 9.217 9.217 9.060 0.157 RESID 31 (I): N 130.021 130.021 121.353 8.668 RESID 31 (I): HA 4.944 4.944 5.490 -0.546 RESID 31 (I): C 174.580 174.580 173.306 1.274 RESID 31 (I): CA 60.795 60.795 58.334 2.461 RESID 31 (I): CB 40.658 40.658 40.674 -0.016 RESID 31 (I): H 9.119 9.119 9.172 -0.053 RESID 32 (V): N 127.671 127.671 126.141 1.530 RESID 32 (V): HA 5.224 5.224 4.843 0.381 RESID 32 (V): C 176.331 176.331 173.351 2.980 RESID 32 (V): CA 61.204 61.204 58.403 2.801 RESID 32 (V): CB 34.236 34.236 34.837 -0.601 RESID 32 (V): H 8.723 8.723 8.419 0.304 RESID 33 (Y): N 125.563 125.563 123.009 2.554 RESID 33 (Y): HA 5.385 5.385 5.367 0.018 RESID 33 (Y): C 172.424 172.424 173.561 -1.137 RESID 33 (Y): CA 56.468 56.468 55.103 1.365 RESID 33 (Y): CB 41.612 41.612 40.486 1.126 RESID 33 (Y): H 9.114 9.114 9.004 0.110 RESID 34 (S): N 111.556 111.556 114.771 -3.215 RESID 34 (S): HA 4.749 4.749 4.750 -0.001 RESID 34 (S): C 174.108 174.108 174.441 -0.333 RESID 34 (S): CA 57.900 57.900 57.354 0.546 RESID 34 (S): CB 65.956 65.956 66.337 -0.381 RESID 34 (S): H 8.342 8.342 8.710 -0.368 RESID 35 (D): N 118.304 118.304 119.109 -0.805 RESID 35 (D): HA 4.365 4.365 4.463 -0.098 RESID 35 (D): C 175.018 175.018 175.927 -0.909 RESID 35 (D): CA 56.801 56.801 56.045 0.756 RESID 35 (D): CB 40.357 40.357 40.403 -0.046 RESID 35 (D): H 8.672 8.672 8.919 -0.247 RESID 36 (L): N 117.764 117.764 118.118 -0.354 RESID 36 (L): HA 4.524 4.524 4.364 0.160 RESID 36 (L): C 177.157 177.157 176.566 0.591 RESID 36 (L): CA 55.171 55.171 54.322 0.849 RESID 36 (L): CB 43.283 43.283 43.146 0.137 RESID 36 (L): H 7.357 7.357 7.700 -0.343 RESID 37 (E): N 120.855 120.855 119.317 1.538 RESID 37 (E): HA 4.462 4.462 4.533 -0.071 RESID 37 (E): C 176.584 176.584 174.974 1.610 RESID 37 (E): CA 57.020 57.020 54.227 2.793 RESID 37 (E): CB 32.512 32.512 31.326 1.186 RESID 37 (E): H 9.557 9.557 8.773 0.784 RESID 38 (N): N 122.459 122.459 118.384 4.075 RESID 38 (N): HA 4.934 4.934 4.553 0.381 RESID 38 (N): C 174.192 174.192 175.456 -1.264 RESID 38 (N): CA 52.794 52.794 53.706 -0.912 RESID 38 (N): CB 40.087 40.087 38.001 2.087 RESID 38 (N): H 9.124 9.124 8.497 0.627 RESID 39 (I): N 119.708 119.708 123.023 -3.315 RESID 39 (I): HA 4.160 4.160 4.210 -0.050 RESID 39 (I): C 176.416 176.416 176.021 0.395 RESID 39 (I): CA 62.166 62.166 60.805 1.361 RESID 39 (I): CB 38.218 38.218 39.194 -0.976 RESID 39 (I): H 7.252 7.252 8.162 -0.910 RESID 40 (K): N 128.321 128.321 126.710 1.611 RESID 40 (K): HA 4.403 4.403 4.617 -0.214 RESID 40 (K): C 173.755 173.755 174.814 -1.059 RESID 40 (K): CA 55.056 55.056 55.329 -0.273 RESID 40 (K): CB 36.010 36.010 33.941 2.069 RESID 40 (K): H 8.760 8.760 8.555 0.205 RESID 41 (V): N 121.679 121.679 126.512 -4.833 RESID 41 (V): HA 4.760 4.760 5.083 -0.323 RESID 41 (V): C 175.405 175.405 175.303 0.102 RESID 41 (V): CA 60.873 60.873 60.885 -0.012 RESID 41 (V): CB 33.886 33.886 33.615 0.271 RESID 41 (V): H 7.902 7.902 8.501 -0.599 RESID 42 (F): N 126.800 126.800 126.948 -0.148 RESID 42 (F): HA 4.869 4.869 5.011 -0.142 RESID 42 (F): C 172.340 172.340 173.727 -1.387 RESID 42 (F): CA 56.090 56.090 55.468 0.622 RESID 42 (F): CB 41.990 41.990 43.253 -1.263 RESID 42 (F): H 9.352 9.352 9.131 0.221 RESID 43 (W): N 119.314 119.314 123.446 -4.132 RESID 43 (W): HA 5.735 5.735 5.820 -0.085 RESID 43 (W): C 177.393 177.393 175.047 2.346 RESID 43 (W): CA 55.896 55.896 55.808 0.088 RESID 43 (W): CB 32.055 32.055 33.217 -1.162 RESID 43 (W): H 8.847 8.847 8.825 0.022 RESID 44 (Q): N 118.782 118.782 120.411 -1.629 RESID 44 (Q): HA 5.004 5.004 4.668 0.336 RESID 44 (Q): C 175.035 175.035 174.267 0.768 RESID 44 (Q): CA 54.163 54.163 54.589 -0.426 RESID 44 (Q): CB 33.065 33.065 31.959 1.107 RESID 44 (Q): H 9.376 9.376 8.282 1.094 RESID 45 (V): N 121.659 121.659 123.627 -1.968 RESID 45 (V): HA 4.406 4.406 4.659 -0.253 RESID 45 (V): C 176.921 176.921 175.637 1.284 RESID 45 (V): CA 61.827 61.827 60.378 1.449 RESID 45 (V): CB 34.260 34.260 33.802 0.458 RESID 45 (V): H 8.796 8.796 8.441 0.355 RESID 46 (N): N 128.796 128.796 126.852 1.944 RESID 46 (N): HA 4.383 4.383 4.260 0.123 RESID 46 (N): C 175.523 175.523 175.926 -0.403 RESID 46 (N): CA 54.279 54.279 54.237 0.042 RESID 46 (N): CB 37.485 37.485 36.725 0.760 RESID 46 (N): H 9.628 9.628 9.409 0.219 RESID 47 (G): N 102.032 102.032 104.489 -2.457 RESID 47 (G): C 173.519 173.519 173.715 -0.196 RESID 47 (G): CA 45.473 45.473 45.735 -0.262 RESID 47 (G): H 8.820 8.820 8.759 0.061 RESID 48 (V): N 120.265 120.265 121.715 -1.450 RESID 48 (V): HA 4.255 4.255 4.377 -0.122 RESID 48 (V): C 175.691 175.691 174.512 1.179 RESID 48 (V): CA 61.080 61.080 59.536 1.544 RESID 48 (V): CB 34.420 34.420 34.072 0.348 RESID 48 (V): H 7.529 7.529 7.514 0.015 RESID 49 (E): N 128.059 128.059 128.316 -0.257 RESID 49 (E): HA 4.737 4.737 4.266 0.471 RESID 49 (E): C 175.927 175.927 176.185 -0.258 RESID 49 (E): CA 57.835 57.835 57.956 -0.121 RESID 49 (E): CB 29.551 29.551 29.802 -0.251 RESID 49 (E): H 8.851 8.851 8.772 0.079 RESID 50 (R): N 128.391 128.391 123.776 4.615 RESID 50 (R): CA 54.280 54.280 55.420 -1.140 RESID 50 (R): CB 32.304 32.304 31.144 1.160 RESID 50 (R): H 8.704 8.704 8.446 0.258 RESID 51 (K): N 124.441 124.441 120.890 3.551 RESID 51 (K): HA 4.529 4.529 4.326 0.203 RESID 51 (K): CA 56.868 56.868 55.919 0.949 RESID 51 (K): CB 34.604 34.604 32.841 1.763 RESID 51 (K): H 8.772 8.772 8.511 0.261 RESID 52 (K): N 122.374 122.374 119.867 2.507 RESID 52 (K): HA 4.197 4.197 4.061 0.136 RESID 52 (K): C 176.921 176.921 177.204 -0.283 RESID 52 (K): CA 57.479 57.479 57.014 0.465 RESID 52 (K): CB 33.042 33.042 32.442 0.600 RESID 52 (K): H 7.752 7.752 8.235 -0.483 RESID 53 (G): N 112.970 112.970 104.800 8.170 RESID 53 (G): C 173.872 173.872 173.048 0.824 RESID 53 (G): CA 45.656 45.656 44.594 1.062 RESID 53 (G): H 8.832 8.832 8.259 0.573 RESID 54 (V): N 120.474 120.474 121.125 -0.651 RESID 54 (V): HA 4.483 4.483 4.502 -0.019 RESID 54 (V): C 176.870 176.870 174.536 2.334 RESID 54 (V): CA 62.101 62.101 60.989 1.112 RESID 54 (V): CB 33.587 33.587 32.916 0.671 RESID 54 (V): H 7.004 7.004 7.683 -0.679 RESID 55 (E): N 129.276 129.276 130.639 -1.363 RESID 55 (E): HA 4.717 4.717 4.717 0.000 RESID 55 (E): C 175.068 175.068 175.375 -0.307 RESID 55 (E): CA 55.831 55.831 54.659 1.172 RESID 55 (E): CB 32.917 32.917 31.479 1.438 RESID 55 (E): H 9.091 9.091 9.000 0.091 RESID 56 (T): N 126.675 126.675 117.897 8.778 RESID 56 (T): HA 4.881 4.881 5.014 -0.133 RESID 56 (T): CA 62.268 62.268 60.748 1.520 RESID 56 (T): CB 69.679 69.679 69.212 0.467 RESID 56 (T): H 9.162 9.162 8.648 0.514 RESID 57 (Q): N 127.368 127.368 125.721 1.647 RESID 57 (Q): HA 4.389 4.389 4.446 -0.057 RESID 57 (Q): C 175.254 175.254 175.774 -0.520 RESID 57 (Q): CA 55.285 55.285 55.497 -0.212 RESID 57 (Q): CB 30.505 30.505 30.105 0.400 RESID 57 (Q): H 8.638 8.638 8.817 -0.179 RESID 58 (N): N 118.031 118.031 121.112 -3.081 RESID 58 (N): HA 4.840 4.840 4.814 0.026 RESID 58 (N): CA 52.081 52.081 51.571 0.510 RESID 58 (N): CB 37.293 37.293 39.072 -1.780 RESID 58 (N): H 8.398 8.398 8.573 -0.175 RESID 59 (P): HA 4.615 4.615 4.500 0.115 RESID 59 (P): CA 63.453 63.453 63.226 0.227 RESID 59 (P): CB 32.262 32.262 32.315 -0.053 RESID 60 (E): N 122.445 122.445 123.383 -0.938 RESID 60 (E): HA 4.638 4.638 4.737 -0.099 RESID 60 (E): C 175.574 175.574 175.551 0.023 RESID 60 (E): CA 54.797 54.797 54.696 0.101 RESID 60 (E): CB 32.614 32.614 32.645 -0.031 RESID 60 (E): H 8.704 8.704 8.273 0.431 RESID 61 (W): N 125.833 125.833 129.002 -3.169 RESID 61 (W): HA 5.060 5.060 5.033 0.027 RESID 61 (W): C 176.651 176.651 175.538 1.113 RESID 61 (W): CA 57.163 57.163 57.363 -0.200 RESID 61 (W): CB 30.886 30.886 30.587 0.299 RESID 61 (W): H 8.817 8.817 8.787 0.030 RESID 62 (S): N 120.682 120.682 122.723 -2.041 RESID 62 (S): HA 4.424 4.424 4.785 -0.361 RESID 62 (S): C 174.614 174.614 174.596 0.018 RESID 62 (S): CA 57.422 57.422 57.798 -0.376 RESID 62 (S): CB 64.113 64.113 63.878 0.235 RESID 62 (S): H 8.551 8.551 8.676 -0.125 RESID 63 (G): N 112.655 112.655 118.030 -5.375 RESID 63 (G): CA 46.488 46.488 46.878 -0.390 RESID 63 (G): H 6.895 6.895 9.097 -2.202 RESID 64 (S): HA 4.347 4.347 4.937 -0.590 RESID 64 (S): CA 59.027 59.027 57.489 1.538 RESID 64 (S): CB 63.975 63.975 63.741 0.234 RESID 65 (K): N 120.463 120.463 121.334 -0.871 RESID 65 (K): HA 4.483 4.483 4.258 0.225 RESID 65 (K): C 174.816 174.816 174.369 0.447 RESID 65 (K): CA 54.862 54.862 53.334 1.528 RESID 65 (K): CB 35.788 35.788 35.145 0.643 RESID 65 (K): H 7.441 7.441 7.676 -0.235 RESID 66 (S): N 117.984 117.984 115.317 2.667 RESID 66 (S): HA 4.999 4.999 4.929 0.070 RESID 66 (S): C 172.205 172.205 173.509 -1.304 RESID 66 (S): CA 57.739 57.739 57.172 0.567 RESID 66 (S): CB 64.876 64.876 66.132 -1.256 RESID 66 (S): H 8.522 8.522 8.833 -0.311 RESID 67 (T): N 115.663 115.663 119.562 -3.899 RESID 67 (T): HA 5.608 5.608 4.781 0.827 RESID 67 (T): C 175.102 175.102 173.039 2.063 RESID 67 (T): CA 60.739 60.739 61.743 -1.004 RESID 67 (T): CB 72.013 72.013 70.417 1.596 RESID 67 (T): H 8.354 8.354 8.907 -0.553 RESID 68 (I): N 127.394 127.394 128.902 -1.508 RESID 68 (I): HA 4.303 4.303 4.413 -0.110 RESID 68 (I): C 173.519 173.519 174.114 -0.595 RESID 68 (I): CA 61.276 61.276 59.152 2.124 RESID 68 (I): CB 43.127 43.127 41.329 1.798 RESID 68 (I): H 9.529 9.529 8.998 0.531 RESID 69 (V): N 125.903 125.903 127.002 -1.099 RESID 69 (V): HA 4.857 4.857 4.349 0.508 RESID 69 (V): C 174.917 174.917 175.188 -0.271 RESID 69 (V): CA 61.241 61.241 61.194 0.047 RESID 69 (V): CB 34.136 34.136 33.448 0.688 RESID 69 (V): H 7.253 7.253 8.710 -1.457 RESID 70 (S): N 121.681 121.681 123.803 -2.122 RESID 70 (S): HA 5.397 5.397 5.673 -0.276 RESID 70 (S): C 173.047 173.047 172.877 0.170 RESID 70 (S): CA 56.407 56.407 57.383 -0.976 RESID 70 (S): CB 64.832 64.832 65.072 -0.240 RESID 70 (S): H 9.302 9.302 9.415 -0.113 RESID 71 (K): N 127.421 127.421 127.514 -0.093 RESID 71 (K): HA 5.360 5.360 4.934 0.426 RESID 71 (K): C 173.603 173.603 173.702 -0.099 RESID 71 (K): CA 54.771 54.771 54.864 -0.093 RESID 71 (K): CB 36.108 36.108 36.000 0.108 RESID 71 (K): H 9.029 9.029 9.043 -0.014 RESID 72 (L): N 124.252 124.252 125.078 -0.826 RESID 72 (L): HA 4.282 4.282 4.662 -0.380 RESID 72 (L): C 174.075 174.075 175.091 -1.016 RESID 72 (L): CA 53.000 53.000 52.449 0.551 RESID 72 (L): CB 41.516 41.516 44.249 -2.733 RESID 72 (L): H 8.407 8.407 8.920 -0.513 RESID 73 (K): N 128.141 128.141 128.386 -0.245 RESID 73 (K): HA 4.778 4.778 4.282 0.496 RESID 73 (K): C 176.331 176.331 174.636 1.695 RESID 73 (K): CA 55.250 55.250 55.958 -0.708 RESID 73 (K): CB 33.333 33.333 32.609 0.724 RESID 73 (K): H 8.090 8.090 8.779 -0.689 RESID 74 (V): N 121.453 121.453 119.420 2.033 RESID 74 (V): HA 4.632 4.632 4.479 0.153 RESID 74 (V): C 175.590 175.590 174.427 1.163 RESID 74 (V): CA 58.455 58.455 59.397 -0.942 RESID 74 (V): CB 35.744 35.744 35.190 0.554 RESID 74 (V): H 8.730 8.730 7.894 0.836 RESID 75 (M): N 119.151 119.151 119.441 -0.290 RESID 75 (M): HA 4.560 4.560 4.566 -0.006 RESID 75 (M): CA 55.753 55.753 55.829 -0.076 RESID 75 (M): CB 32.563 32.563 32.682 -0.119 RESID 75 (M): H 8.724 8.724 8.492 0.232 RESID 76 (A): N 127.351 127.351 129.394 -2.043 RESID 76 (A): HA 3.742 3.742 4.064 -0.322 RESID 76 (A): C 178.487 178.487 179.328 -0.841 RESID 76 (A): CA 55.953 55.953 56.315 -0.362 RESID 76 (A): CB 17.994 17.994 18.274 -0.280 RESID 76 (A): H 8.460 8.460 8.445 0.015 RESID 77 (S): N 110.202 110.202 113.681 -3.479 RESID 77 (S): HA 4.149 4.149 4.181 -0.032 RESID 77 (S): C 176.550 176.550 176.262 0.288 RESID 77 (S): CA 60.894 60.894 61.550 -0.656 RESID 77 (S): CB 61.996 61.996 62.647 -0.651 RESID 77 (S): H 8.460 8.460 8.413 0.047 RESID 78 (E): N 124.828 124.828 122.036 2.792 RESID 78 (E): HA 4.150 4.150 4.250 -0.101 RESID 78 (E): C 179.599 179.599 178.016 1.583 RESID 78 (E): CA 59.118 59.118 58.746 0.372 RESID 78 (E): CB 31.372 31.372 29.555 1.817 RESID 78 (E): H 7.336 7.336 7.681 -0.345 RESID 79 (W): N 123.252 123.252 120.849 2.403 RESID 79 (W): HA 4.634 4.634 4.631 0.003 RESID 79 (W): CA 60.794 60.794 59.905 0.889 RESID 79 (W): CB 29.468 29.468 29.741 -0.273 RESID 79 (W): H 7.469 7.469 8.413 -0.944 RESID 80 (D): N 116.114 116.114 119.510 -3.396 RESID 80 (D): HA 4.293 4.293 4.355 -0.062 RESID 80 (D): C 177.174 177.174 177.714 -0.540 RESID 80 (D): CA 56.607 56.607 56.133 0.474 RESID 80 (D): CB 41.334 41.334 40.594 0.740 RESID 80 (D): H 8.816 8.816 8.335 0.481 RESID 81 (S): N 112.692 112.692 113.443 -0.751 RESID 81 (S): HA 4.338 4.338 4.381 -0.043 RESID 81 (S): C 175.203 175.203 175.558 -0.355 RESID 81 (S): CA 59.645 59.645 58.676 0.969 RESID 81 (S): CB 64.055 64.055 63.943 0.112 RESID 81 (S): H 7.393 7.393 7.595 -0.202 RESID 82 (G): N 108.811 108.811 110.689 -1.878 RESID 82 (G): C 173.687 173.687 174.703 -1.016 RESID 82 (G): CA 46.220 46.220 45.615 0.605 RESID 82 (G): H 7.587 7.587 7.669 -0.082 RESID 83 (T): N 116.253 116.253 114.953 1.300 RESID 83 (T): HA 3.668 3.668 4.228 -0.560 RESID 83 (T): C 170.908 170.908 174.122 -3.214 RESID 83 (T): CA 63.674 63.674 62.309 1.365 RESID 83 (T): CB 70.037 70.037 70.272 -0.235 RESID 83 (T): H 6.788 6.788 7.280 -0.492 RESID 84 (E): N 124.967 124.967 124.125 0.842 RESID 84 (E): HA 4.677 4.677 4.641 0.036 RESID 84 (E): C 174.462 174.462 175.487 -1.025 RESID 84 (E): CA 55.508 55.508 55.810 -0.302 RESID 84 (E): CB 32.044 32.044 30.338 1.706 RESID 84 (E): H 8.006 8.006 8.389 -0.383 RESID 85 (Y): N 127.327 127.327 122.057 5.270 RESID 85 (Y): HA 4.949 4.949 5.196 -0.247 RESID 85 (Y): C 174.563 174.563 175.021 -0.458 RESID 85 (Y): CA 58.449 58.449 57.053 1.396 RESID 85 (Y): CB 41.291 41.291 41.065 0.226 RESID 85 (Y): H 8.993 8.993 8.536 0.457 RESID 86 (V): N 121.985 121.985 123.362 -1.377 RESID 86 (V): HA 4.884 4.884 4.906 -0.022 RESID 86 (V): C 173.822 173.822 173.792 0.030 RESID 86 (V): CA 60.701 60.701 60.588 0.113 RESID 86 (V): CB 35.536 35.536 34.797 0.739 RESID 86 (V): H 8.873 8.873 8.419 0.454 RESID 87 (C): N 127.376 127.376 127.286 0.090 RESID 87 (C): HA 3.909 3.909 5.164 -1.255 RESID 87 (C): C 171.211 171.211 173.221 -2.010 RESID 87 (C): CA 52.879 52.879 55.369 -2.490 RESID 87 (C): CB 44.008 44.008 27.642 16.366 RESID 87 (C): H 8.312 8.312 8.883 -0.571 RESID 88 (L): N 127.118 127.118 126.771 0.347 RESID 88 (L): HA 4.946 4.946 5.574 -0.628 RESID 88 (L): C 173.957 173.957 174.277 -0.320 RESID 88 (L): CA 54.504 54.504 53.290 1.214 RESID 88 (L): CB 45.537 45.537 46.142 -0.605 RESID 88 (L): H 8.837 8.837 8.643 0.194 RESID 89 (V): N 120.421 120.421 120.351 0.070 RESID 89 (V): HA 4.864 4.864 4.951 -0.087 RESID 89 (V): C 174.580 174.580 174.416 0.164 RESID 89 (V): CA 60.421 60.421 61.525 -1.104 RESID 89 (V): CB 34.505 34.505 35.892 -1.387 RESID 89 (V): H 8.687 8.687 8.982 -0.295 RESID 90 (E): N 122.482 122.482 126.672 -4.190 RESID 90 (E): HA 4.823 4.823 4.747 0.076 RESID 90 (E): C 174.664 174.664 173.877 0.787 RESID 90 (E): CA 54.202 54.202 54.550 -0.348 RESID 90 (E): CB 34.685 34.685 33.945 0.740 RESID 90 (E): H 8.551 8.551 8.788 -0.237 RESID 91 (D): N 119.348 119.348 123.714 -4.366 RESID 91 (D): HA 4.744 4.744 4.872 -0.128 RESID 91 (D): C 176.921 176.921 176.675 0.246 RESID 91 (D): CA 54.603 54.603 53.240 1.363 RESID 91 (D): CB 47.558 47.558 43.571 3.987 RESID 91 (D): H 7.980 7.980 8.462 -0.482 RESID 92 (S): N 121.504 121.504 118.727 2.777 RESID 92 (S): HA 4.158 4.158 4.273 -0.115 RESID 92 (S): C 175.574 175.574 175.420 0.154 RESID 92 (S): CA 61.803 61.803 60.827 0.976 RESID 92 (S): CB 62.911 62.911 63.183 -0.272 RESID 92 (S): H 7.973 7.973 8.907 -0.934 RESID 93 (E): N 121.008 121.008 118.430 2.578 RESID 93 (E): HA 4.289 4.289 4.405 -0.116 RESID 93 (E): C 176.517 176.517 175.741 0.776 RESID 93 (E): CA 56.610 56.610 55.899 0.711 RESID 93 (E): CB 29.975 29.975 30.386 -0.411 RESID 93 (E): H 9.782 9.782 8.672 1.110 RESID 94 (L): N 121.375 121.375 121.343 0.032 RESID 94 (L): HA 4.785 4.785 4.503 0.282 RESID 94 (L): CA 51.759 51.759 52.705 -0.946 RESID 94 (L): CB 42.854 42.854 42.154 0.700 RESID 94 (L): H 7.802 7.802 7.445 0.357 RESID 95 (P): HA 4.284 4.284 4.563 -0.279 RESID 95 (P): CA 64.807 64.807 63.436 1.371 RESID 95 (P): CB 32.300 32.300 32.205 0.095 RESID 96 (T): N 109.657 109.657 110.710 -1.053 RESID 96 (T): HA 4.499 4.499 4.668 -0.169 RESID 96 (T): CA 58.673 58.673 58.808 -0.135 RESID 96 (T): CB 70.994 70.994 70.323 0.671 RESID 96 (T): H 7.094 7.094 7.529 -0.435 RESID 97 (P): HA 4.746 4.746 4.704 0.042 RESID 97 (P): CA 63.294 63.294 62.390 0.904 RESID 97 (P): CB 32.969 32.969 32.329 0.640 RESID 98 (V): N 122.997 122.997 122.967 0.030 RESID 98 (V): HA 4.208 4.208 4.328 -0.120 RESID 98 (V): C 173.923 173.923 175.132 -1.209 RESID 98 (V): CA 61.972 61.972 61.578 0.394 RESID 98 (V): CB 33.468 33.468 32.082 1.386 RESID 98 (V): H 8.358 8.358 9.049 -0.691 RESID 99 (K): N 122.194 122.194 126.645 -4.451 RESID 99 (K): HA 5.482 5.482 4.926 0.556 RESID 99 (K): C 174.984 174.984 175.080 -0.096 RESID 99 (K): CA 54.322 54.322 53.977 0.345 RESID 99 (K): CB 37.320 37.320 34.935 2.385 RESID 99 (K): H 8.340 8.340 8.469 -0.129 RESID 100 (A): N 123.875 123.875 124.468 -0.593 RESID 100 (A): HA 4.638 4.638 4.554 0.084 RESID 100 (A): C 174.243 174.243 174.980 -0.737 RESID 100 (A): CA 51.392 51.392 51.438 -0.046 RESID 100 (A): CB 23.012 23.012 21.112 1.900 RESID 100 (A): H 8.600 8.600 8.490 0.110 RESID 101 (S): N 114.189 114.189 118.005 -3.816 RESID 101 (S): HA 5.761 5.761 5.649 0.112 RESID 101 (S): C 173.519 173.519 174.078 -0.559 RESID 101 (S): CA 56.346 56.346 56.318 0.028 RESID 101 (S): CB 67.504 67.504 64.902 2.602 RESID 101 (S): H 8.367 8.367 8.498 -0.131 RESID 102 (I): N 121.742 121.742 123.611 -1.869 RESID 102 (I): HA 4.778 4.778 4.703 0.075 RESID 102 (I): C 170.824 170.824 173.207 -2.383 RESID 102 (I): CA 61.198 61.198 60.196 1.002 RESID 102 (I): CB 41.820 41.820 41.934 -0.114 RESID 102 (I): H 9.317 9.317 9.065 0.252 RESID 103 (R): N 120.111 120.111 125.299 -5.188 RESID 103 (R): HA 4.581 4.581 4.838 -0.257 RESID 103 (R): C 174.411 174.411 174.793 -0.382 RESID 103 (R): CA 54.474 54.474 53.759 0.715 RESID 103 (R): CB 34.589 34.589 33.326 1.263 RESID 103 (R): H 7.525 7.525 8.384 -0.859 RESID 104 (K): N 126.177 126.177 122.168 4.009 RESID 104 (K): HA 3.614 3.614 3.691 -0.077 RESID 104 (K): C 175.287 175.287 175.100 0.187 RESID 104 (K): CA 58.288 58.288 56.667 1.621 RESID 104 (K): CB 32.169 32.169 31.219 0.950 RESID 104 (K): H 9.077 9.077 8.233 0.844 N HA C CA CB H RESID 3 (R): ----- 0.395 ----- -0.208 1.793 ----- RESID 4 (Q): 3.316 -0.047 -0.253 0.452 -0.266 0.834 RESID 5 (T): -6.538 0.001 -0.184 0.059 1.208 -0.480 RESID 6 (D): -5.996 -0.074 -0.100 -0.049 -0.280 0.318 RESID 7 (I): -6.216 0.459 -1.103 0.137 0.154 -0.509 RESID 8 (S): -4.263 -0.123 0.059 -0.691 1.664 0.034 RESID 9 (V): -1.722 -0.088 -0.190 1.647 1.221 -0.017 RESID 10 (S): -4.480 -0.115 -0.951 -0.058 0.141 -0.400 RESID 11 (L): -2.649 0.550 -0.344 -0.468 3.065 -0.330 RESID 12 (L): -2.830 -0.172 0.754 -0.038 -0.596 -0.304 RESID 13 (K): -5.071 -0.232 ----- 0.421 0.236 -0.208 RESID 15 (P): ----- 0.393 ----- -0.323 -0.155 ----- RESID 16 (F): 0.875 -0.686 ----- 3.893 0.017 -0.042 RESID 19 (I): ----- -0.202 ----- 2.117 0.519 0.227 RESID 20 (W): -1.333 -0.031 -1.138 -1.046 -1.366 0.666 RESID 21 (T): 7.456 -0.109 ----- ----- -0.019 0.367 RESID 23 (Q): 4.427 -0.075 ----- 0.709 -2.074 -0.143 RESID 24 (T): 1.361 0.380 ----- -1.002 2.449 -0.214 RESID 25 (A): ----- -0.044 ----- 2.029 1.686 ----- RESID 26 (T): 0.311 ----- ----- ----- 0.718 0.452 RESID 27 (I): ----- -0.213 ----- 2.429 0.955 0.633 RESID 28 (V): 1.122 0.130 -0.271 0.693 -1.104 -0.969 RESID 29 (C): 0.092 -0.266 -1.232 -2.714 14.832 0.295 RESID 30 (E): -2.830 -0.177 ----- 0.924 0.357 0.157 RESID 31 (I): 8.668 -0.546 1.274 2.461 -0.016 -0.053 RESID 32 (V): 1.530 0.381 2.980 2.801 -0.601 0.304 RESID 33 (Y): 2.554 0.018 -1.137 1.365 1.126 0.110 RESID 34 (S): -3.215 -0.001 -0.333 0.546 -0.381 -0.368 RESID 35 (D): -0.805 -0.098 -0.909 0.756 -0.046 -0.247 RESID 36 (L): -0.354 0.160 0.591 0.849 0.137 -0.343 RESID 37 (E): 1.538 -0.071 1.610 2.793 1.186 0.784 RESID 38 (N): 4.075 0.381 -1.264 -0.912 2.087 0.627 RESID 39 (I): -3.315 -0.050 0.395 1.361 -0.976 -0.910 RESID 40 (K): 1.611 -0.214 -1.059 -0.273 2.069 0.205 RESID 41 (V): -4.833 -0.323 0.102 -0.012 0.271 -0.599 RESID 42 (F): -0.148 -0.142 -1.387 0.622 -1.263 0.221 RESID 43 (W): -4.132 -0.085 2.346 0.088 -1.162 0.022 RESID 44 (Q): -1.629 0.336 0.768 -0.426 1.107 1.094 RESID 45 (V): -1.968 -0.253 1.284 1.449 0.458 0.355 RESID 46 (N): 1.944 0.123 -0.403 0.042 0.760 0.219 RESID 47 (G): -2.457 ----- -0.196 -0.262 ----- 0.061 RESID 48 (V): -1.450 -0.122 1.179 1.544 0.348 0.015 RESID 49 (E): -0.257 0.471 -0.258 -0.121 -0.251 0.079 RESID 50 (R): 4.615 ----- ----- -1.140 1.160 0.258 RESID 51 (K): 3.551 0.203 ----- 0.949 1.763 0.261 RESID 52 (K): 2.507 0.136 -0.283 0.465 0.600 -0.483 RESID 53 (G): 8.170 ----- 0.824 1.062 ----- 0.573 RESID 54 (V): -0.651 -0.019 2.334 1.112 0.671 -0.679 RESID 55 (E): -1.363 0.000 -0.307 1.172 1.438 0.091 RESID 56 (T): 8.778 -0.133 ----- 1.520 0.467 0.514 RESID 57 (Q): 1.647 -0.057 -0.520 -0.212 0.400 -0.179 RESID 58 (N): -3.081 0.026 ----- 0.510 -1.780 -0.175 RESID 59 (P): ----- 0.115 ----- 0.227 -0.053 ----- RESID 60 (E): -0.938 -0.099 0.023 0.101 -0.031 0.431 RESID 61 (W): -3.169 0.027 1.113 -0.200 0.299 0.030 RESID 62 (S): -2.041 -0.361 0.018 -0.376 0.235 -0.125 RESID 63 (G): -5.375 ----- ----- -0.390 ----- -2.202 RESID 64 (S): ----- -0.590 ----- 1.538 0.234 ----- RESID 65 (K): -0.871 0.225 0.447 1.528 0.643 -0.235 RESID 66 (S): 2.667 0.070 -1.304 0.567 -1.256 -0.311 RESID 67 (T): -3.899 0.827 2.063 -1.004 1.596 -0.553 RESID 68 (I): -1.508 -0.110 -0.595 2.124 1.798 0.531 RESID 69 (V): -1.099 0.508 -0.271 0.047 0.688 -1.457 RESID 70 (S): -2.122 -0.276 0.170 -0.976 -0.240 -0.113 RESID 71 (K): -0.093 0.426 -0.099 -0.093 0.108 -0.014 RESID 72 (L): -0.826 -0.380 -1.016 0.551 -2.733 -0.513 RESID 73 (K): -0.245 0.496 1.695 -0.708 0.724 -0.689 RESID 74 (V): 2.033 0.153 1.163 -0.942 0.554 0.836 RESID 75 (M): -0.290 -0.006 ----- -0.076 -0.119 0.232 RESID 76 (A): -2.043 -0.322 -0.841 -0.362 -0.280 0.015 RESID 77 (S): -3.479 -0.032 0.288 -0.656 -0.651 0.047 RESID 78 (E): 2.792 -0.101 1.583 0.372 1.817 -0.345 RESID 79 (W): 2.403 0.003 ----- 0.889 -0.273 -0.944 RESID 80 (D): -3.396 -0.062 -0.540 0.474 0.740 0.481 RESID 81 (S): -0.751 -0.043 -0.355 0.969 0.112 -0.202 RESID 82 (G): -1.878 ----- -1.016 0.605 ----- -0.082 RESID 83 (T): 1.300 -0.560 -3.214 1.365 -0.235 -0.492 RESID 84 (E): 0.842 0.036 -1.025 -0.302 1.706 -0.383 RESID 85 (Y): 5.270 -0.247 -0.458 1.396 0.226 0.457 RESID 86 (V): -1.377 -0.022 0.030 0.113 0.739 0.454 RESID 87 (C): 0.090 -1.255 -2.010 -2.490 16.366 -0.571 RESID 88 (L): 0.347 -0.628 -0.320 1.214 -0.605 0.194 RESID 89 (V): 0.070 -0.087 0.164 -1.104 -1.387 -0.295 RESID 90 (E): -4.190 0.076 0.787 -0.348 0.740 -0.237 RESID 91 (D): -4.366 -0.128 0.246 1.363 3.987 -0.482 RESID 92 (S): 2.777 -0.115 0.154 0.976 -0.272 -0.934 RESID 93 (E): 2.578 -0.116 0.776 0.711 -0.411 1.110 RESID 94 (L): 0.032 0.282 ----- -0.946 0.700 0.357 RESID 95 (P): ----- -0.279 ----- 1.371 0.095 ----- RESID 96 (T): -1.053 -0.169 ----- -0.135 0.671 -0.435 RESID 97 (P): ----- 0.042 ----- 0.904 0.640 ----- RESID 98 (V): 0.030 -0.120 -1.209 0.394 1.386 -0.691 RESID 99 (K): -4.451 0.556 -0.096 0.345 2.385 -0.129 RESID 100 (A): -0.593 0.084 -0.737 -0.046 1.900 0.110 RESID 101 (S): -3.816 0.112 -0.559 0.028 2.602 -0.131 RESID 102 (I): -1.869 0.075 -2.383 1.002 -0.114 0.252 RESID 103 (R): -5.188 -0.257 -0.382 0.715 1.263 -0.859 RESID 104 (K): 4.009 -0.077 0.187 1.621 0.950 0.844 DATA CS_STAT_INFO N RMS: 3.310 ppm Count: 89 Average Difference: 0.417 +/- 3.303 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 102 Average Difference: 0.004 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 1.082 ppm Count: 73 Average Difference: 0.066 +/- 1.087 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 97 Average Difference: -0.412 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 2.567 ppm Count: 94 Average Difference: -0.766 +/- 2.463 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 91 Average Difference: 0.054 +/- 0.538 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.533 43.533 45.257 -1.724 RESID 3 (R): HA 4.368 4.368 4.401 -0.033 RESID 3 (R): CA 56.394 56.394 57.677 -1.283 RESID 3 (R): CB 31.358 31.358 30.846 0.512 RESID 4 (Q): N 122.771 122.771 113.268 9.503 RESID 4 (Q): HA 4.393 4.393 4.314 0.079 RESID 4 (Q): C 175.843 175.843 174.321 1.522 RESID 4 (Q): CA 56.155 56.155 55.908 0.247 RESID 4 (Q): CB 29.413 29.413 29.324 0.089 RESID 4 (Q): H 8.899 8.899 7.898 1.001 RESID 5 (T): N 115.866 115.866 118.617 -2.751 RESID 5 (T): HA 4.276 4.276 4.474 -0.198 RESID 5 (T): C 173.957 173.957 173.593 0.364 RESID 5 (T): CA 62.295 62.295 61.881 0.414 RESID 5 (T): CB 69.957 69.957 67.878 2.079 RESID 5 (T): H 8.063 8.063 8.183 -0.120 RESID 6 (D): N 124.653 124.653 130.486 -5.833 RESID 6 (D): HA 4.750 4.750 4.845 -0.095 RESID 6 (D): C 174.159 174.159 174.226 -0.067 RESID 6 (D): CA 54.022 54.022 53.775 0.247 RESID 6 (D): CB 41.741 41.741 41.958 -0.216 RESID 6 (D): H 8.499 8.499 8.102 0.397 RESID 7 (I): N 119.741 119.741 125.640 -5.899 RESID 7 (I): HA 4.992 4.992 4.729 0.263 RESID 7 (I): C 173.334 173.334 174.427 -1.093 RESID 7 (I): CA 60.213 60.213 59.878 0.335 RESID 7 (I): CB 40.206 40.206 40.253 -0.047 RESID 7 (I): H 7.799 7.799 8.252 -0.453 RESID 8 (S): N 121.920 121.920 126.540 -4.620 RESID 8 (S): HA 4.694 4.694 4.834 -0.140 RESID 8 (S): C 172.508 172.508 172.150 0.358 RESID 8 (S): CA 56.801 56.801 57.031 -0.230 RESID 8 (S): CB 65.356 65.356 65.305 0.051 RESID 8 (S): H 8.850 8.850 9.197 -0.347 RESID 9 (V): N 125.845 125.845 126.436 -0.591 RESID 9 (V): HA 4.609 4.609 4.241 0.368 RESID 9 (V): C 174.647 174.647 174.591 0.056 RESID 9 (V): CA 61.730 61.730 60.870 0.860 RESID 9 (V): CB 34.372 34.372 33.917 0.455 RESID 9 (V): H 8.452 8.452 8.575 -0.123 RESID 10 (S): N 121.312 121.312 126.116 -4.804 RESID 10 (S): HA 4.725 4.725 4.813 -0.088 RESID 10 (S): C 171.784 171.784 172.984 -1.200 RESID 10 (S): CA 57.060 57.060 57.228 -0.168 RESID 10 (S): CB 65.764 65.764 64.383 1.381 RESID 10 (S): H 8.624 8.624 8.733 -0.109 RESID 11 (L): N 124.101 124.101 127.565 -3.464 RESID 11 (L): HA 5.475 5.475 4.898 0.577 RESID 11 (L): C 175.894 175.894 176.099 -0.205 RESID 11 (L): CA 53.556 53.556 53.993 -0.437 RESID 11 (L): CB 46.405 46.405 43.265 3.140 RESID 11 (L): H 8.443 8.443 8.795 -0.352 RESID 12 (L): N 124.363 124.363 128.055 -3.692 RESID 12 (L): HA 4.579 4.579 4.755 -0.176 RESID 12 (L): C 175.708 175.708 174.762 0.946 RESID 12 (L): CA 53.664 53.664 53.275 0.389 RESID 12 (L): CB 43.727 43.727 44.635 -0.908 RESID 12 (L): H 8.977 8.977 9.231 -0.254 RESID 13 (K): N 121.228 121.228 126.423 -5.195 RESID 13 (K): HA 4.016 4.016 4.371 -0.355 RESID 13 (K): CA 54.332 54.332 53.844 0.488 RESID 13 (K): CB 31.787 31.787 31.533 0.254 RESID 13 (K): H 8.151 8.151 8.497 -0.346 RESID 15 (P): HA 4.423 4.423 4.320 0.103 RESID 15 (P): CA 62.405 62.405 62.101 0.304 RESID 15 (P): CB 31.948 31.948 32.818 -0.870 RESID 16 (F): N 123.773 123.773 116.934 6.839 RESID 16 (F): HA 4.067 4.067 4.807 -0.740 RESID 16 (F): CA 60.874 60.874 57.127 3.747 RESID 16 (F): CB 39.063 39.063 38.477 0.586 RESID 16 (F): H 8.348 8.348 8.392 -0.044 RESID 19 (I): HA 3.764 3.764 3.830 -0.066 RESID 19 (I): CA 64.709 64.709 60.931 3.778 RESID 19 (I): CB 38.630 38.630 38.015 0.615 RESID 19 (I): H 8.268 8.268 7.619 0.649 RESID 20 (W): N 119.035 119.035 122.257 -3.222 RESID 20 (W): HA 4.942 4.942 4.695 0.247 RESID 20 (W): C 173.974 173.974 175.880 -1.906 RESID 20 (W): CA 55.508 55.508 55.479 0.029 RESID 20 (W): CB 29.892 29.892 28.849 1.042 RESID 20 (W): H 8.275 8.275 7.144 1.131 RESID 21 (T): N 122.056 122.056 115.253 6.803 RESID 21 (T): HA 4.585 4.585 4.272 0.313 RESID 21 (T): CB 70.303 70.303 68.949 1.354 RESID 21 (T): H 8.470 8.470 8.516 -0.046 RESID 23 (Q): N 123.024 123.024 123.677 -0.653 RESID 23 (Q): HA 4.149 4.149 4.645 -0.496 RESID 23 (Q): CA 58.179 58.179 54.636 3.543 RESID 23 (Q): CB 26.860 26.860 31.149 -4.289 RESID 23 (Q): H 8.638 8.638 8.225 0.413 RESID 24 (T): N 110.779 110.779 108.871 1.908 RESID 24 (T): HA 4.785 4.785 4.688 0.097 RESID 24 (T): CA 60.278 60.278 60.189 0.089 RESID 24 (T): CB 72.143 72.143 70.534 1.609 RESID 24 (T): H 7.402 7.402 7.968 -0.566 RESID 25 (A): HA 4.093 4.093 4.201 -0.108 RESID 25 (A): CA 53.882 53.882 51.218 2.664 RESID 25 (A): CB 19.459 19.459 17.970 1.489 RESID 26 (T): N 116.103 116.103 115.823 0.280 RESID 26 (T): CB 69.894 69.894 69.209 0.685 RESID 26 (T): H 7.874 7.874 7.302 0.572 RESID 27 (I): HA 3.717 3.717 3.864 -0.147 RESID 27 (I): CA 60.996 60.996 60.482 0.514 RESID 27 (I): CB 39.127 39.127 39.470 -0.343 RESID 27 (I): H 8.853 8.853 8.266 0.587 RESID 28 (V): N 125.545 125.545 123.345 2.200 RESID 28 (V): HA 4.651 4.651 4.682 -0.031 RESID 28 (V): C 173.536 173.536 173.909 -0.373 RESID 28 (V): CA 62.257 62.257 61.319 0.938 RESID 28 (V): CB 34.186 34.186 35.177 -0.991 RESID 28 (V): H 7.502 7.502 8.426 -0.924 RESID 29 (C): N 128.977 128.977 128.832 0.145 RESID 29 (C): HA 5.182 5.182 5.381 -0.199 RESID 29 (C): C 172.070 172.070 173.035 -0.965 RESID 29 (C): CA 53.381 53.381 56.279 -2.898 RESID 29 (C): CB 43.709 43.709 28.619 15.090 RESID 29 (C): H 9.907 9.907 9.507 0.400 RESID 30 (E): N 126.688 126.688 130.428 -3.740 RESID 30 (E): HA 4.852 4.852 5.167 -0.315 RESID 30 (E): CA 55.742 55.742 54.773 0.969 RESID 30 (E): CB 32.387 32.387 32.717 -0.330 RESID 30 (E): H 9.217 9.217 9.135 0.082 RESID 31 (I): N 130.021 130.021 126.199 3.822 RESID 31 (I): HA 4.944 4.944 4.719 0.225 RESID 31 (I): C 174.580 174.580 173.865 0.715 RESID 31 (I): CA 60.795 60.795 59.678 1.117 RESID 31 (I): CB 40.658 40.658 40.523 0.135 RESID 31 (I): H 9.119 9.119 9.185 -0.066 RESID 32 (V): N 127.671 127.671 124.813 2.858 RESID 32 (V): HA 5.224 5.224 4.704 0.520 RESID 32 (V): C 176.331 176.331 174.717 1.614 RESID 32 (V): CA 61.204 61.204 59.679 1.525 RESID 32 (V): CB 34.236 34.236 32.986 1.250 RESID 32 (V): H 8.723 8.723 8.696 0.027 RESID 33 (Y): N 125.563 125.563 122.126 3.437 RESID 33 (Y): HA 5.385 5.385 5.634 -0.249 RESID 33 (Y): C 172.424 172.424 173.585 -1.161 RESID 33 (Y): CA 56.468 56.468 55.000 1.468 RESID 33 (Y): CB 41.612 41.612 40.676 0.936 RESID 33 (Y): H 9.114 9.114 9.011 0.103 RESID 34 (S): N 111.556 111.556 115.094 -3.538 RESID 34 (S): HA 4.749 4.749 4.905 -0.157 RESID 34 (S): C 174.108 174.108 173.594 0.514 RESID 34 (S): CA 57.900 57.900 56.992 0.908 RESID 34 (S): CB 65.956 65.956 64.934 1.022 RESID 34 (S): H 8.342 8.342 8.092 0.250 RESID 35 (D): N 118.304 118.304 122.529 -4.225 RESID 35 (D): HA 4.365 4.365 4.372 -0.007 RESID 35 (D): C 175.018 175.018 174.654 0.364 RESID 35 (D): CA 56.801 56.801 55.509 1.292 RESID 35 (D): CB 40.357 40.357 40.554 -0.197 RESID 35 (D): H 8.672 8.672 8.881 -0.209 RESID 36 (L): N 117.764 117.764 118.591 -0.827 RESID 36 (L): HA 4.524 4.524 4.330 0.194 RESID 36 (L): C 177.157 177.157 176.937 0.220 RESID 36 (L): CA 55.171 55.171 54.009 1.162 RESID 36 (L): CB 43.283 43.283 42.994 0.289 RESID 36 (L): H 7.357 7.357 7.665 -0.308 RESID 37 (E): N 120.855 120.855 120.370 0.485 RESID 37 (E): HA 4.462 4.462 4.347 0.115 RESID 37 (E): C 176.584 176.584 175.487 1.097 RESID 37 (E): CA 57.020 57.020 55.001 2.019 RESID 37 (E): CB 32.512 32.512 31.249 1.263 RESID 37 (E): H 9.557 9.557 8.577 0.980 RESID 38 (N): N 122.459 122.459 117.902 4.557 RESID 38 (N): HA 4.934 4.934 4.468 0.466 RESID 38 (N): C 174.192 174.192 175.293 -1.101 RESID 38 (N): CA 52.794 52.794 53.658 -0.864 RESID 38 (N): CB 40.087 40.087 37.887 2.200 RESID 38 (N): H 9.124 9.124 8.456 0.668 RESID 39 (I): N 119.708 119.708 122.989 -3.281 RESID 39 (I): HA 4.160 4.160 3.895 0.265 RESID 39 (I): C 176.416 176.416 176.286 0.130 RESID 39 (I): CA 62.166 62.166 61.730 0.436 RESID 39 (I): CB 38.218 38.218 38.382 -0.164 RESID 39 (I): H 7.252 7.252 8.004 -0.752 RESID 40 (K): N 128.321 128.321 127.139 1.182 RESID 40 (K): HA 4.403 4.403 4.761 -0.358 RESID 40 (K): C 173.755 173.755 174.639 -0.884 RESID 40 (K): CA 55.056 55.056 55.294 -0.238 RESID 40 (K): CB 36.010 36.010 35.154 0.856 RESID 40 (K): H 8.760 8.760 8.482 0.278 RESID 41 (V): N 121.679 121.679 125.160 -3.481 RESID 41 (V): HA 4.760 4.760 5.098 -0.338 RESID 41 (V): C 175.405 175.405 175.313 0.092 RESID 41 (V): CA 60.873 60.873 61.188 -0.314 RESID 41 (V): CB 33.886 33.886 33.713 0.173 RESID 41 (V): H 7.902 7.902 8.446 -0.544 RESID 42 (F): N 126.800 126.800 126.592 0.208 RESID 42 (F): HA 4.869 4.869 4.940 -0.071 RESID 42 (F): C 172.340 172.340 173.881 -1.541 RESID 42 (F): CA 56.090 56.090 56.454 -0.364 RESID 42 (F): CB 41.990 41.990 43.631 -1.641 RESID 42 (F): H 9.352 9.352 9.279 0.073 RESID 43 (W): N 119.314 119.314 123.173 -3.859 RESID 43 (W): HA 5.735 5.735 5.475 0.260 RESID 43 (W): C 177.393 177.393 174.171 3.222 RESID 43 (W): CA 55.896 55.896 55.450 0.445 RESID 43 (W): CB 32.055 32.055 32.555 -0.500 RESID 43 (W): H 8.847 8.847 7.946 0.901 RESID 44 (Q): N 118.782 118.782 121.602 -2.820 RESID 44 (Q): HA 5.004 5.004 4.598 0.406 RESID 44 (Q): C 175.035 175.035 174.001 1.034 RESID 44 (Q): CA 54.163 54.163 54.552 -0.389 RESID 44 (Q): CB 33.065 33.065 33.053 0.012 RESID 44 (Q): H 9.376 9.376 8.288 1.088 RESID 45 (V): N 121.659 121.659 126.201 -4.542 RESID 45 (V): HA 4.406 4.406 4.444 -0.038 RESID 45 (V): C 176.921 176.921 175.713 1.208 RESID 45 (V): CA 61.827 61.827 59.861 1.966 RESID 45 (V): CB 34.260 34.260 31.882 2.378 RESID 45 (V): H 8.796 8.796 8.924 -0.128 RESID 46 (N): N 128.796 128.796 125.317 3.479 RESID 46 (N): HA 4.383 4.383 4.567 -0.184 RESID 46 (N): C 175.523 175.523 175.668 -0.145 RESID 46 (N): CA 54.279 54.279 53.904 0.376 RESID 46 (N): CB 37.485 37.485 38.295 -0.810 RESID 46 (N): H 9.628 9.628 8.951 0.677 RESID 47 (G): N 102.032 102.032 102.483 -0.451 RESID 47 (G): C 173.519 173.519 174.097 -0.578 RESID 47 (G): CA 45.473 45.473 45.442 0.031 RESID 47 (G): H 8.820 8.820 8.157 0.663 RESID 48 (V): N 120.265 120.265 122.839 -2.574 RESID 48 (V): HA 4.255 4.255 4.167 0.088 RESID 48 (V): C 175.691 175.691 175.159 0.532 RESID 48 (V): CA 61.080 61.080 61.087 -0.007 RESID 48 (V): CB 34.420 34.420 33.107 1.313 RESID 48 (V): H 7.529 7.529 7.684 -0.155 RESID 49 (E): N 128.059 128.059 127.518 0.541 RESID 49 (E): HA 4.737 4.737 4.014 0.723 RESID 49 (E): C 175.927 175.927 175.721 0.206 RESID 49 (E): CA 57.835 57.835 57.418 0.417 RESID 49 (E): CB 29.551 29.551 30.605 -1.054 RESID 49 (E): H 8.851 8.851 8.889 -0.038 RESID 50 (R): N 128.391 128.391 126.329 2.062 RESID 50 (R): CA 54.280 54.280 54.993 -0.713 RESID 50 (R): CB 32.304 32.304 31.124 1.180 RESID 50 (R): H 8.704 8.704 7.692 1.012 RESID 51 (K): N 124.441 124.441 124.697 -0.256 RESID 51 (K): HA 4.529 4.529 4.244 0.285 RESID 51 (K): CA 56.868 56.868 56.184 0.684 RESID 51 (K): CB 34.604 34.604 32.690 1.914 RESID 51 (K): H 8.772 8.772 8.377 0.395 RESID 52 (K): N 122.374 122.374 120.705 1.669 RESID 52 (K): HA 4.197 4.197 3.978 0.219 RESID 52 (K): C 176.921 176.921 177.027 -0.106 RESID 52 (K): CA 57.479 57.479 57.625 -0.146 RESID 52 (K): CB 33.042 33.042 32.764 0.278 RESID 52 (K): H 7.752 7.752 8.572 -0.820 RESID 53 (G): N 112.970 112.970 104.548 8.422 RESID 53 (G): C 173.872 173.872 172.865 1.007 RESID 53 (G): CA 45.656 45.656 44.951 0.705 RESID 53 (G): H 8.832 8.832 8.290 0.542 RESID 54 (V): N 120.474 120.474 121.358 -0.884 RESID 54 (V): HA 4.483 4.483 4.776 -0.293 RESID 54 (V): C 176.870 176.870 174.699 2.171 RESID 54 (V): CA 62.101 62.101 60.847 1.254 RESID 54 (V): CB 33.587 33.587 33.597 -0.010 RESID 54 (V): H 7.004 7.004 7.600 -0.596 RESID 55 (E): N 129.276 129.276 130.048 -0.772 RESID 55 (E): HA 4.717 4.717 4.732 -0.015 RESID 55 (E): C 175.068 175.068 174.948 0.120 RESID 55 (E): CA 55.831 55.831 54.666 1.165 RESID 55 (E): CB 32.917 32.917 32.228 0.689 RESID 55 (E): H 9.091 9.091 9.080 0.011 RESID 56 (T): N 126.675 126.675 119.493 7.182 RESID 56 (T): HA 4.881 4.881 4.972 -0.091 RESID 56 (T): CA 62.268 62.268 61.143 1.125 RESID 56 (T): CB 69.679 69.679 69.564 0.115 RESID 56 (T): H 9.162 9.162 8.649 0.513 RESID 57 (Q): N 127.368 127.368 125.757 1.611 RESID 57 (Q): HA 4.389 4.389 4.462 -0.073 RESID 57 (Q): C 175.254 175.254 175.775 -0.521 RESID 57 (Q): CA 55.285 55.285 54.923 0.362 RESID 57 (Q): CB 30.505 30.505 30.901 -0.396 RESID 57 (Q): H 8.638 8.638 8.880 -0.242 RESID 58 (N): N 118.031 118.031 120.624 -2.593 RESID 58 (N): HA 4.840 4.840 4.793 0.047 RESID 58 (N): CA 52.081 52.081 51.170 0.911 RESID 58 (N): CB 37.293 37.293 38.944 -1.651 RESID 58 (N): H 8.398 8.398 8.592 -0.194 RESID 59 (P): HA 4.615 4.615 4.969 -0.354 RESID 59 (P): CA 63.453 63.453 63.545 -0.092 RESID 59 (P): CB 32.262 32.262 32.674 -0.412 RESID 60 (E): N 122.445 122.445 123.468 -1.023 RESID 60 (E): HA 4.638 4.638 4.610 0.028 RESID 60 (E): C 175.574 175.574 174.570 1.004 RESID 60 (E): CA 54.797 54.797 56.475 -1.678 RESID 60 (E): CB 32.614 32.614 31.394 1.220 RESID 60 (E): H 8.704 8.704 8.396 0.308 RESID 61 (W): N 125.833 125.833 125.013 0.820 RESID 61 (W): HA 5.060 5.060 4.863 0.197 RESID 61 (W): C 176.651 176.651 174.924 1.727 RESID 61 (W): CA 57.163 57.163 56.394 0.769 RESID 61 (W): CB 30.886 30.886 32.733 -1.847 RESID 61 (W): H 8.817 8.817 8.323 0.494 RESID 62 (S): N 120.682 120.682 116.672 4.010 RESID 62 (S): HA 4.424 4.424 4.251 0.173 RESID 62 (S): C 174.614 174.614 176.251 -1.637 RESID 62 (S): CA 57.422 57.422 58.818 -1.396 RESID 62 (S): CB 64.113 64.113 63.441 0.671 RESID 62 (S): H 8.551 8.551 7.681 0.870 RESID 63 (G): N 112.655 112.655 110.350 2.305 RESID 63 (G): CA 46.488 46.488 46.729 -0.241 RESID 63 (G): H 6.895 6.895 8.695 -1.800 RESID 64 (S): HA 4.347 4.347 4.393 -0.046 RESID 64 (S): CA 59.027 59.027 59.976 -0.949 RESID 64 (S): CB 63.975 63.975 63.515 0.460 RESID 65 (K): N 120.463 120.463 121.347 -0.884 RESID 65 (K): HA 4.483 4.483 4.602 -0.119 RESID 65 (K): C 174.816 174.816 175.121 -0.305 RESID 65 (K): CA 54.862 54.862 55.918 -1.056 RESID 65 (K): CB 35.788 35.788 36.900 -1.112 RESID 65 (K): H 7.441 7.441 8.167 -0.726 RESID 66 (S): N 117.984 117.984 116.349 1.635 RESID 66 (S): HA 4.999 4.999 5.016 -0.017 RESID 66 (S): C 172.205 172.205 173.040 -0.835 RESID 66 (S): CA 57.739 57.739 56.908 0.831 RESID 66 (S): CB 64.876 64.876 66.587 -1.711 RESID 66 (S): H 8.522 8.522 9.293 -0.771 RESID 67 (T): N 115.663 115.663 119.180 -3.517 RESID 67 (T): HA 5.608 5.608 4.810 0.798 RESID 67 (T): C 175.102 175.102 173.096 2.006 RESID 67 (T): CA 60.739 60.739 61.684 -0.946 RESID 67 (T): CB 72.013 72.013 71.054 0.959 RESID 67 (T): H 8.354 8.354 8.678 -0.324 RESID 68 (I): N 127.394 127.394 129.055 -1.661 RESID 68 (I): HA 4.303 4.303 4.392 -0.089 RESID 68 (I): C 173.519 173.519 174.135 -0.616 RESID 68 (I): CA 61.276 61.276 59.507 1.769 RESID 68 (I): CB 43.127 43.127 40.573 2.554 RESID 68 (I): H 9.529 9.529 9.011 0.518 RESID 69 (V): N 125.903 125.903 129.112 -3.209 RESID 69 (V): HA 4.857 4.857 4.306 0.551 RESID 69 (V): C 174.917 174.917 175.136 -0.219 RESID 69 (V): CA 61.241 61.241 61.968 -0.727 RESID 69 (V): CB 34.136 34.136 32.794 1.342 RESID 69 (V): H 7.253 7.253 8.443 -1.190 RESID 70 (S): N 121.681 121.681 124.433 -2.752 RESID 70 (S): HA 5.397 5.397 5.802 -0.405 RESID 70 (S): C 173.047 173.047 173.690 -0.643 RESID 70 (S): CA 56.407 56.407 57.246 -0.839 RESID 70 (S): CB 64.832 64.832 65.932 -1.100 RESID 70 (S): H 9.302 9.302 9.347 -0.045 RESID 71 (K): N 127.421 127.421 125.154 2.267 RESID 71 (K): HA 5.360 5.360 4.895 0.465 RESID 71 (K): C 173.603 173.603 174.510 -0.907 RESID 71 (K): CA 54.771 54.771 55.204 -0.433 RESID 71 (K): CB 36.108 36.108 35.470 0.638 RESID 71 (K): H 9.029 9.029 9.124 -0.095 RESID 72 (L): N 124.252 124.252 122.895 1.357 RESID 72 (L): HA 4.282 4.282 4.650 -0.368 RESID 72 (L): C 174.075 174.075 175.261 -1.186 RESID 72 (L): CA 53.000 53.000 52.685 0.315 RESID 72 (L): CB 41.516 41.516 43.808 -2.292 RESID 72 (L): H 8.407 8.407 8.912 -0.505 RESID 73 (K): N 128.141 128.141 128.440 -0.299 RESID 73 (K): HA 4.778 4.778 4.328 0.450 RESID 73 (K): C 176.331 176.331 174.700 1.631 RESID 73 (K): CA 55.250 55.250 55.504 -0.254 RESID 73 (K): CB 33.333 33.333 32.863 0.470 RESID 73 (K): H 8.090 8.090 8.775 -0.685 RESID 74 (V): N 121.453 121.453 120.243 1.210 RESID 74 (V): HA 4.632 4.632 4.392 0.240 RESID 74 (V): C 175.590 175.590 174.479 1.111 RESID 74 (V): CA 58.455 58.455 59.212 -0.757 RESID 74 (V): CB 35.744 35.744 35.041 0.703 RESID 74 (V): H 8.730 8.730 7.939 0.791 RESID 75 (M): N 119.151 119.151 119.931 -0.780 RESID 75 (M): HA 4.560 4.560 4.510 0.050 RESID 75 (M): CA 55.753 55.753 55.627 0.126 RESID 75 (M): CB 32.563 32.563 32.765 -0.202 RESID 75 (M): H 8.724 8.724 9.084 -0.360 RESID 76 (A): N 127.351 127.351 128.025 -0.674 RESID 76 (A): HA 3.742 3.742 4.079 -0.337 RESID 76 (A): C 178.487 178.487 180.036 -1.549 RESID 76 (A): CA 55.953 55.953 55.521 0.432 RESID 76 (A): CB 17.994 17.994 18.318 -0.324 RESID 76 (A): H 8.460 8.460 8.869 -0.409 RESID 77 (S): N 110.202 110.202 112.538 -2.336 RESID 77 (S): HA 4.149 4.149 4.333 -0.184 RESID 77 (S): C 176.550 176.550 176.671 -0.121 RESID 77 (S): CA 60.894 60.894 60.884 0.010 RESID 77 (S): CB 61.996 61.996 62.710 -0.714 RESID 77 (S): H 8.460 8.460 8.484 -0.024 RESID 78 (E): N 124.828 124.828 122.847 1.981 RESID 78 (E): HA 4.150 4.150 4.146 0.004 RESID 78 (E): C 179.599 179.599 178.573 1.026 RESID 78 (E): CA 59.118 59.118 59.376 -0.258 RESID 78 (E): CB 31.372 31.372 29.605 1.767 RESID 78 (E): H 7.336 7.336 7.866 -0.530 RESID 79 (W): N 123.252 123.252 121.182 2.070 RESID 79 (W): HA 4.634 4.634 4.418 0.216 RESID 79 (W): CA 60.794 60.794 59.501 1.293 RESID 79 (W): CB 29.468 29.468 29.810 -0.342 RESID 79 (W): H 7.469 7.469 8.343 -0.874 RESID 80 (D): N 116.114 116.114 119.819 -3.705 RESID 80 (D): HA 4.293 4.293 4.446 -0.153 RESID 80 (D): C 177.174 177.174 177.814 -0.640 RESID 80 (D): CA 56.607 56.607 56.547 0.060 RESID 80 (D): CB 41.334 41.334 40.642 0.692 RESID 80 (D): H 8.816 8.816 8.029 0.787 RESID 81 (S): N 112.692 112.692 112.868 -0.176 RESID 81 (S): HA 4.338 4.338 4.459 -0.121 RESID 81 (S): C 175.203 175.203 174.956 0.247 RESID 81 (S): CA 59.645 59.645 57.719 1.925 RESID 81 (S): CB 64.055 64.055 63.818 0.237 RESID 81 (S): H 7.393 7.393 7.511 -0.118 RESID 82 (G): N 108.811 108.811 110.025 -1.214 RESID 82 (G): C 173.687 173.687 175.043 -1.356 RESID 82 (G): CA 46.220 46.220 45.726 0.494 RESID 82 (G): H 7.587 7.587 7.567 0.020 RESID 83 (T): N 116.253 116.253 114.590 1.663 RESID 83 (T): HA 3.668 3.668 4.245 -0.577 RESID 83 (T): C 170.908 170.908 174.514 -3.606 RESID 83 (T): CA 63.674 63.674 62.193 1.481 RESID 83 (T): CB 70.037 70.037 70.177 -0.140 RESID 83 (T): H 6.788 6.788 7.543 -0.755 RESID 84 (E): N 124.967 124.967 123.966 1.001 RESID 84 (E): HA 4.677 4.677 4.359 0.318 RESID 84 (E): C 174.462 174.462 175.677 -1.215 RESID 84 (E): CA 55.508 55.508 56.934 -1.426 RESID 84 (E): CB 32.044 32.044 30.228 1.816 RESID 84 (E): H 8.006 8.006 8.432 -0.426 RESID 85 (Y): N 127.327 127.327 123.705 3.622 RESID 85 (Y): HA 4.949 4.949 5.039 -0.090 RESID 85 (Y): C 174.563 174.563 174.243 0.320 RESID 85 (Y): CA 58.449 58.449 57.562 0.887 RESID 85 (Y): CB 41.291 41.291 41.828 -0.537 RESID 85 (Y): H 8.993 8.993 8.282 0.711 RESID 86 (V): N 121.985 121.985 122.469 -0.484 RESID 86 (V): HA 4.884 4.884 4.778 0.106 RESID 86 (V): C 173.822 173.822 173.757 0.065 RESID 86 (V): CA 60.701 60.701 60.276 0.425 RESID 86 (V): CB 35.536 35.536 34.787 0.749 RESID 86 (V): H 8.873 8.873 8.350 0.523 RESID 87 (C): N 127.376 127.376 126.840 0.536 RESID 87 (C): HA 3.909 3.909 4.939 -1.030 RESID 87 (C): C 171.211 171.211 172.822 -1.611 RESID 87 (C): CA 52.879 52.879 55.499 -2.620 RESID 87 (C): CB 44.008 44.008 28.232 15.776 RESID 87 (C): H 8.312 8.312 8.919 -0.607 RESID 88 (L): N 127.118 127.118 128.828 -1.710 RESID 88 (L): HA 4.946 4.946 5.481 -0.535 RESID 88 (L): C 173.957 173.957 173.938 0.019 RESID 88 (L): CA 54.504 54.504 53.880 0.624 RESID 88 (L): CB 45.537 45.537 46.547 -1.010 RESID 88 (L): H 8.837 8.837 8.788 0.049 RESID 89 (V): N 120.421 120.421 123.127 -2.706 RESID 89 (V): HA 4.864 4.864 4.910 -0.046 RESID 89 (V): C 174.580 174.580 174.470 0.110 RESID 89 (V): CA 60.421 60.421 61.033 -0.612 RESID 89 (V): CB 34.505 34.505 34.797 -0.292 RESID 89 (V): H 8.687 8.687 9.100 -0.413 RESID 90 (E): N 122.482 122.482 125.942 -3.460 RESID 90 (E): HA 4.823 4.823 4.751 0.072 RESID 90 (E): C 174.664 174.664 173.793 0.871 RESID 90 (E): CA 54.202 54.202 54.282 -0.080 RESID 90 (E): CB 34.685 34.685 32.837 1.848 RESID 90 (E): H 8.551 8.551 9.010 -0.459 RESID 91 (D): N 119.348 119.348 122.132 -2.784 RESID 91 (D): HA 4.744 4.744 4.915 -0.171 RESID 91 (D): C 176.921 176.921 176.924 -0.003 RESID 91 (D): CA 54.603 54.603 52.915 1.688 RESID 91 (D): CB 47.558 47.558 43.892 3.666 RESID 91 (D): H 7.980 7.980 8.374 -0.394 RESID 92 (S): N 121.504 121.504 119.722 1.782 RESID 92 (S): HA 4.158 4.158 4.131 0.027 RESID 92 (S): C 175.574 175.574 175.497 0.077 RESID 92 (S): CA 61.803 61.803 61.884 -0.081 RESID 92 (S): CB 62.911 62.911 63.410 -0.499 RESID 92 (S): H 7.973 7.973 8.960 -0.987 RESID 93 (E): N 121.008 121.008 119.969 1.039 RESID 93 (E): HA 4.289 4.289 4.310 -0.021 RESID 93 (E): C 176.517 176.517 176.245 0.272 RESID 93 (E): CA 56.610 56.610 56.192 0.418 RESID 93 (E): CB 29.975 29.975 30.172 -0.197 RESID 93 (E): H 9.782 9.782 8.128 1.654 RESID 94 (L): N 121.375 121.375 118.391 2.984 RESID 94 (L): HA 4.785 4.785 4.721 0.064 RESID 94 (L): CA 51.759 51.759 51.602 0.157 RESID 94 (L): CB 42.854 42.854 41.518 1.336 RESID 94 (L): H 7.802 7.802 7.398 0.404 RESID 95 (P): HA 4.284 4.284 4.425 -0.141 RESID 95 (P): CA 64.807 64.807 63.858 0.949 RESID 95 (P): CB 32.300 32.300 32.270 0.030 RESID 96 (T): N 109.657 109.657 109.370 0.287 RESID 96 (T): HA 4.499 4.499 4.754 -0.255 RESID 96 (T): CA 58.673 58.673 58.960 -0.287 RESID 96 (T): CB 70.994 70.994 70.650 0.344 RESID 96 (T): H 7.094 7.094 7.503 -0.409 RESID 97 (P): HA 4.746 4.746 4.625 0.121 RESID 97 (P): CA 63.294 63.294 62.862 0.432 RESID 97 (P): CB 32.969 32.969 32.349 0.620 RESID 98 (V): N 122.997 122.997 123.817 -0.820 RESID 98 (V): HA 4.208 4.208 4.303 -0.095 RESID 98 (V): C 173.923 173.923 175.090 -1.167 RESID 98 (V): CA 61.972 61.972 61.599 0.373 RESID 98 (V): CB 33.468 33.468 31.799 1.669 RESID 98 (V): H 8.358 8.358 8.809 -0.451 RESID 99 (K): N 122.194 122.194 126.937 -4.743 RESID 99 (K): HA 5.482 5.482 4.846 0.636 RESID 99 (K): C 174.984 174.984 175.164 -0.180 RESID 99 (K): CA 54.322 54.322 54.170 0.152 RESID 99 (K): CB 37.320 37.320 34.878 2.442 RESID 99 (K): H 8.340 8.340 8.386 -0.046 RESID 100 (A): N 123.875 123.875 124.211 -0.336 RESID 100 (A): HA 4.638 4.638 4.534 0.104 RESID 100 (A): C 174.243 174.243 174.937 -0.694 RESID 100 (A): CA 51.392 51.392 51.507 -0.115 RESID 100 (A): CB 23.012 23.012 20.906 2.106 RESID 100 (A): H 8.600 8.600 8.534 0.066 RESID 101 (S): N 114.189 114.189 117.419 -3.230 RESID 101 (S): HA 5.761 5.761 5.603 0.158 RESID 101 (S): C 173.519 173.519 173.419 0.100 RESID 101 (S): CA 56.346 56.346 56.301 0.045 RESID 101 (S): CB 67.504 67.504 65.377 2.127 RESID 101 (S): H 8.367 8.367 8.384 -0.017 RESID 102 (I): N 121.742 121.742 122.290 -0.548 RESID 102 (I): HA 4.778 4.778 4.654 0.124 RESID 102 (I): C 170.824 170.824 173.615 -2.791 RESID 102 (I): CA 61.198 61.198 59.480 1.718 RESID 102 (I): CB 41.820 41.820 41.860 -0.040 RESID 102 (I): H 9.317 9.317 9.170 0.147 RESID 103 (R): N 120.111 120.111 125.792 -5.681 RESID 103 (R): HA 4.581 4.581 4.759 -0.178 RESID 103 (R): C 174.411 174.411 174.726 -0.315 RESID 103 (R): CA 54.474 54.474 54.012 0.462 RESID 103 (R): CB 34.589 34.589 32.020 2.569 RESID 103 (R): H 7.525 7.525 8.375 -0.850 RESID 104 (K): N 126.177 126.177 122.159 4.018 RESID 104 (K): HA 3.614 3.614 3.943 -0.329 RESID 104 (K): C 175.287 175.287 175.291 -0.004 RESID 104 (K): CA 58.288 58.288 56.332 1.956 RESID 104 (K): CB 32.169 32.169 32.176 -0.007 RESID 104 (K): H 9.077 9.077 8.339 0.738 N HA C CA CB H RESID 3 (R): ----- -0.033 ----- -1.283 0.512 ----- RESID 4 (Q): 9.503 0.079 1.522 0.247 0.089 1.001 RESID 5 (T): -2.751 -0.198 0.364 0.414 2.079 -0.120 RESID 6 (D): -5.833 -0.095 -0.067 0.247 -0.216 0.397 RESID 7 (I): -5.899 0.263 -1.093 0.335 -0.047 -0.453 RESID 8 (S): -4.620 -0.140 0.358 -0.230 0.051 -0.347 RESID 9 (V): -0.591 0.368 0.056 0.860 0.455 -0.123 RESID 10 (S): -4.804 -0.088 -1.200 -0.168 1.381 -0.109 RESID 11 (L): -3.464 0.577 -0.205 -0.437 3.140 -0.352 RESID 12 (L): -3.692 -0.176 0.946 0.389 -0.908 -0.254 RESID 13 (K): -5.195 -0.355 ----- 0.488 0.254 -0.346 RESID 15 (P): ----- 0.103 ----- 0.304 -0.870 ----- RESID 16 (F): 6.839 -0.740 ----- 3.747 0.586 -0.044 RESID 19 (I): ----- -0.066 ----- 3.778 0.615 0.649 RESID 20 (W): -3.222 0.247 -1.906 0.029 1.042 1.131 RESID 21 (T): 6.803 0.313 ----- ----- 1.354 -0.046 RESID 23 (Q): -0.653 -0.496 ----- 3.543 -4.289 0.413 RESID 24 (T): 1.908 0.097 ----- 0.089 1.609 -0.566 RESID 25 (A): ----- -0.108 ----- 2.664 1.489 ----- RESID 26 (T): 0.280 ----- ----- ----- 0.685 0.572 RESID 27 (I): ----- -0.147 ----- 0.514 -0.343 0.587 RESID 28 (V): 2.200 -0.031 -0.373 0.938 -0.991 -0.924 RESID 29 (C): 0.145 -0.199 -0.965 -2.898 15.090 0.400 RESID 30 (E): -3.740 -0.315 ----- 0.969 -0.330 0.082 RESID 31 (I): 3.822 0.225 0.715 1.117 0.135 -0.066 RESID 32 (V): 2.858 0.520 1.614 1.525 1.250 0.027 RESID 33 (Y): 3.437 -0.249 -1.161 1.468 0.936 0.103 RESID 34 (S): -3.538 -0.157 0.514 0.908 1.022 0.250 RESID 35 (D): -4.225 -0.007 0.364 1.292 -0.197 -0.209 RESID 36 (L): -0.827 0.194 0.220 1.162 0.289 -0.308 RESID 37 (E): 0.485 0.115 1.097 2.019 1.263 0.980 RESID 38 (N): 4.557 0.466 -1.101 -0.864 2.200 0.668 RESID 39 (I): -3.281 0.265 0.130 0.436 -0.164 -0.752 RESID 40 (K): 1.182 -0.358 -0.884 -0.238 0.856 0.278 RESID 41 (V): -3.481 -0.338 0.092 -0.314 0.173 -0.544 RESID 42 (F): 0.208 -0.071 -1.541 -0.364 -1.641 0.073 RESID 43 (W): -3.859 0.260 3.222 0.445 -0.500 0.901 RESID 44 (Q): -2.820 0.406 1.034 -0.389 0.012 1.088 RESID 45 (V): -4.542 -0.038 1.208 1.966 2.378 -0.128 RESID 46 (N): 3.479 -0.184 -0.145 0.376 -0.810 0.677 RESID 47 (G): -0.451 ----- -0.578 0.031 ----- 0.663 RESID 48 (V): -2.574 0.088 0.532 -0.007 1.313 -0.155 RESID 49 (E): 0.541 0.723 0.206 0.417 -1.054 -0.038 RESID 50 (R): 2.062 ----- ----- -0.713 1.180 1.012 RESID 51 (K): -0.256 0.285 ----- 0.684 1.914 0.395 RESID 52 (K): 1.669 0.219 -0.106 -0.146 0.278 -0.820 RESID 53 (G): 8.422 ----- 1.007 0.705 ----- 0.542 RESID 54 (V): -0.884 -0.293 2.171 1.254 -0.010 -0.596 RESID 55 (E): -0.772 -0.015 0.120 1.165 0.689 0.011 RESID 56 (T): 7.182 -0.091 ----- 1.125 0.115 0.513 RESID 57 (Q): 1.611 -0.073 -0.521 0.362 -0.396 -0.242 RESID 58 (N): -2.593 0.047 ----- 0.911 -1.651 -0.194 RESID 59 (P): ----- -0.354 ----- -0.092 -0.412 ----- RESID 60 (E): -1.023 0.028 1.004 -1.678 1.220 0.308 RESID 61 (W): 0.820 0.197 1.727 0.769 -1.847 0.494 RESID 62 (S): 4.010 0.173 -1.637 -1.396 0.671 0.870 RESID 63 (G): 2.305 ----- ----- -0.241 ----- -1.800 RESID 64 (S): ----- -0.046 ----- -0.949 0.460 ----- RESID 65 (K): -0.884 -0.119 -0.305 -1.056 -1.112 -0.726 RESID 66 (S): 1.635 -0.017 -0.835 0.831 -1.711 -0.771 RESID 67 (T): -3.517 0.798 2.006 -0.946 0.959 -0.324 RESID 68 (I): -1.661 -0.089 -0.616 1.769 2.554 0.518 RESID 69 (V): -3.209 0.551 -0.219 -0.727 1.342 -1.190 RESID 70 (S): -2.752 -0.405 -0.643 -0.839 -1.100 -0.045 RESID 71 (K): 2.267 0.465 -0.907 -0.433 0.638 -0.095 RESID 72 (L): 1.357 -0.368 -1.186 0.315 -2.292 -0.505 RESID 73 (K): -0.299 0.450 1.631 -0.254 0.470 -0.685 RESID 74 (V): 1.210 0.240 1.111 -0.757 0.703 0.791 RESID 75 (M): -0.780 0.050 ----- 0.126 -0.202 -0.360 RESID 76 (A): -0.674 -0.337 -1.549 0.432 -0.324 -0.409 RESID 77 (S): -2.336 -0.184 -0.121 0.010 -0.714 -0.024 RESID 78 (E): 1.981 0.004 1.026 -0.258 1.767 -0.530 RESID 79 (W): 2.070 0.216 ----- 1.293 -0.342 -0.874 RESID 80 (D): -3.705 -0.153 -0.640 0.060 0.692 0.787 RESID 81 (S): -0.176 -0.121 0.247 1.925 0.237 -0.118 RESID 82 (G): -1.214 ----- -1.356 0.494 ----- 0.020 RESID 83 (T): 1.663 -0.577 -3.606 1.481 -0.140 -0.755 RESID 84 (E): 1.001 0.318 -1.215 -1.426 1.816 -0.426 RESID 85 (Y): 3.622 -0.090 0.320 0.887 -0.537 0.711 RESID 86 (V): -0.484 0.106 0.065 0.425 0.749 0.523 RESID 87 (C): 0.536 -1.030 -1.611 -2.620 15.776 -0.607 RESID 88 (L): -1.710 -0.535 0.019 0.624 -1.010 0.049 RESID 89 (V): -2.706 -0.046 0.110 -0.612 -0.292 -0.413 RESID 90 (E): -3.460 0.072 0.871 -0.080 1.848 -0.459 RESID 91 (D): -2.784 -0.171 -0.003 1.688 3.666 -0.394 RESID 92 (S): 1.782 0.027 0.077 -0.081 -0.499 -0.987 RESID 93 (E): 1.039 -0.021 0.272 0.418 -0.197 1.654 RESID 94 (L): 2.984 0.064 ----- 0.157 1.336 0.404 RESID 95 (P): ----- -0.141 ----- 0.949 0.030 ----- RESID 96 (T): 0.287 -0.255 ----- -0.287 0.344 -0.409 RESID 97 (P): ----- 0.121 ----- 0.432 0.620 ----- RESID 98 (V): -0.820 -0.095 -1.167 0.373 1.669 -0.451 RESID 99 (K): -4.743 0.636 -0.180 0.152 2.442 -0.046 RESID 100 (A): -0.336 0.104 -0.694 -0.115 2.106 0.066 RESID 101 (S): -3.230 0.158 0.100 0.045 2.127 -0.017 RESID 102 (I): -0.548 0.124 -2.791 1.718 -0.040 0.147 RESID 103 (R): -5.681 -0.178 -0.315 0.462 2.569 -0.850 RESID 104 (K): 4.018 -0.329 -0.004 1.956 -0.007 0.738 DATA CS_STAT_INFO N RMS: 3.260 ppm Count: 89 Average Difference: 0.264 +/- 3.267 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 102 Average Difference: -0.017 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.129 ppm Count: 73 Average Difference: 0.074 +/- 1.134 ppm DATA CS_STAT_INFO CA RMS: 1.182 ppm Count: 97 Average Difference: -0.351 +/- 1.134 ppm DATA CS_STAT_INFO CB RMS: 2.599 ppm Count: 94 Average Difference: -0.724 +/- 2.510 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 91 Average Difference: 0.006 +/- 0.602 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.533 43.533 44.699 -1.165 RESID 3 (R): HA 4.368 4.368 4.472 -0.104 RESID 3 (R): CA 56.394 56.394 55.617 0.777 RESID 3 (R): CB 31.358 31.358 29.759 1.599 RESID 4 (Q): N 122.771 122.771 118.706 4.065 RESID 4 (Q): HA 4.393 4.393 4.150 0.243 RESID 4 (Q): C 175.843 175.843 176.035 -0.192 RESID 4 (Q): CA 56.155 56.155 57.647 -1.492 RESID 4 (Q): CB 29.413 29.413 27.995 1.418 RESID 4 (Q): H 8.899 8.899 8.030 0.869 RESID 5 (T): N 115.866 115.866 117.978 -2.112 RESID 5 (T): HA 4.276 4.276 4.362 -0.086 RESID 5 (T): C 173.957 173.957 173.469 0.488 RESID 5 (T): CA 62.295 62.295 62.661 -0.366 RESID 5 (T): CB 69.957 69.957 68.504 1.453 RESID 5 (T): H 8.063 8.063 7.946 0.117 RESID 6 (D): N 124.653 124.653 129.183 -4.530 RESID 6 (D): HA 4.750 4.750 4.861 -0.111 RESID 6 (D): C 174.159 174.159 174.050 0.109 RESID 6 (D): CA 54.022 54.022 53.677 0.345 RESID 6 (D): CB 41.741 41.741 43.344 -1.603 RESID 6 (D): H 8.499 8.499 8.133 0.366 RESID 7 (I): N 119.741 119.741 126.015 -6.274 RESID 7 (I): HA 4.992 4.992 5.049 -0.057 RESID 7 (I): C 173.334 173.334 174.672 -1.338 RESID 7 (I): CA 60.213 60.213 59.573 0.640 RESID 7 (I): CB 40.206 40.206 39.414 0.792 RESID 7 (I): H 7.799 7.799 8.561 -0.762 RESID 8 (S): N 121.920 121.920 126.579 -4.659 RESID 8 (S): HA 4.694 4.694 4.752 -0.058 RESID 8 (S): C 172.508 172.508 172.715 -0.207 RESID 8 (S): CA 56.801 56.801 57.378 -0.577 RESID 8 (S): CB 65.356 65.356 64.722 0.634 RESID 8 (S): H 8.850 8.850 9.002 -0.152 RESID 9 (V): N 125.845 125.845 127.803 -1.958 RESID 9 (V): HA 4.609 4.609 4.391 0.218 RESID 9 (V): C 174.647 174.647 175.711 -1.064 RESID 9 (V): CA 61.730 61.730 61.808 -0.078 RESID 9 (V): CB 34.372 34.372 32.436 1.936 RESID 9 (V): H 8.452 8.452 8.739 -0.287 RESID 10 (S): N 121.312 121.312 125.768 -4.456 RESID 10 (S): HA 4.725 4.725 4.718 0.007 RESID 10 (S): C 171.784 171.784 172.515 -0.731 RESID 10 (S): CA 57.060 57.060 57.022 0.038 RESID 10 (S): CB 65.764 65.764 63.691 2.073 RESID 10 (S): H 8.624 8.624 9.165 -0.541 RESID 11 (L): N 124.101 124.101 129.305 -5.204 RESID 11 (L): HA 5.475 5.475 4.942 0.533 RESID 11 (L): C 175.894 175.894 175.408 0.486 RESID 11 (L): CA 53.556 53.556 54.220 -0.664 RESID 11 (L): CB 46.405 46.405 43.733 2.672 RESID 11 (L): H 8.443 8.443 8.747 -0.304 RESID 12 (L): N 124.363 124.363 129.953 -5.590 RESID 12 (L): HA 4.579 4.579 4.840 -0.261 RESID 12 (L): C 175.708 175.708 174.449 1.259 RESID 12 (L): CA 53.664 53.664 53.365 0.299 RESID 12 (L): CB 43.727 43.727 45.669 -1.942 RESID 12 (L): H 8.977 8.977 9.294 -0.317 RESID 13 (K): N 121.228 121.228 126.657 -5.429 RESID 13 (K): HA 4.016 4.016 4.475 -0.459 RESID 13 (K): CA 54.332 54.332 53.636 0.696 RESID 13 (K): CB 31.787 31.787 31.922 -0.135 RESID 13 (K): H 8.151 8.151 8.440 -0.289 RESID 15 (P): HA 4.423 4.423 4.460 -0.037 RESID 15 (P): CA 62.405 62.405 63.302 -0.897 RESID 15 (P): CB 31.948 31.948 31.919 0.029 RESID 16 (F): N 123.773 123.773 126.584 -2.811 RESID 16 (F): HA 4.067 4.067 4.558 -0.491 RESID 16 (F): CA 60.874 60.874 57.409 3.465 RESID 16 (F): CB 39.063 39.063 38.764 0.298 RESID 16 (F): H 8.348 8.348 8.811 -0.463 RESID 19 (I): HA 3.764 3.764 3.930 -0.166 RESID 19 (I): CA 64.709 64.709 62.521 2.188 RESID 19 (I): CB 38.630 38.630 38.250 0.380 RESID 19 (I): H 8.268 8.268 8.052 0.216 RESID 20 (W): N 119.035 119.035 121.831 -2.796 RESID 20 (W): HA 4.942 4.942 4.673 0.269 RESID 20 (W): C 173.974 173.974 175.866 -1.892 RESID 20 (W): CA 55.508 55.508 55.832 -0.324 RESID 20 (W): CB 29.892 29.892 29.695 0.197 RESID 20 (W): H 8.275 8.275 7.704 0.571 RESID 21 (T): N 122.056 122.056 116.661 5.395 RESID 21 (T): HA 4.585 4.585 4.267 0.318 RESID 21 (T): CB 70.303 70.303 69.545 0.758 RESID 21 (T): H 8.470 8.470 8.507 -0.037 RESID 23 (Q): N 123.024 123.024 117.618 5.406 RESID 23 (Q): HA 4.149 4.149 4.589 -0.440 RESID 23 (Q): CA 58.179 58.179 54.540 3.639 RESID 23 (Q): CB 26.860 26.860 31.220 -4.360 RESID 23 (Q): H 8.638 8.638 7.906 0.732 RESID 24 (T): N 110.779 110.779 110.899 -0.120 RESID 24 (T): HA 4.785 4.785 4.467 0.318 RESID 24 (T): CA 60.278 60.278 61.153 -0.875 RESID 24 (T): CB 72.143 72.143 69.488 2.655 RESID 24 (T): H 7.402 7.402 8.159 -0.757 RESID 25 (A): HA 4.093 4.093 4.542 -0.449 RESID 25 (A): CA 53.882 53.882 51.561 2.321 RESID 25 (A): CB 19.459 19.459 18.693 0.766 RESID 26 (T): N 116.103 116.103 111.728 4.375 RESID 26 (T): CB 69.894 69.894 69.224 0.670 RESID 26 (T): H 7.874 7.874 7.147 0.727 RESID 27 (I): HA 3.717 3.717 3.824 -0.107 RESID 27 (I): CA 60.996 60.996 58.478 2.518 RESID 27 (I): CB 39.127 39.127 37.986 1.141 RESID 27 (I): H 8.853 8.853 7.921 0.932 RESID 28 (V): N 125.545 125.545 124.275 1.270 RESID 28 (V): HA 4.651 4.651 4.641 0.010 RESID 28 (V): C 173.536 173.536 173.844 -0.308 RESID 28 (V): CA 62.257 62.257 61.492 0.765 RESID 28 (V): CB 34.186 34.186 35.334 -1.148 RESID 28 (V): H 7.502 7.502 8.512 -1.010 RESID 29 (C): N 128.977 128.977 128.732 0.245 RESID 29 (C): HA 5.182 5.182 5.334 -0.152 RESID 29 (C): C 172.070 172.070 173.273 -1.203 RESID 29 (C): CA 53.381 53.381 56.096 -2.715 RESID 29 (C): CB 43.709 43.709 28.613 15.096 RESID 29 (C): H 9.907 9.907 9.687 0.220 RESID 30 (E): N 126.688 126.688 129.686 -2.998 RESID 30 (E): HA 4.852 4.852 5.355 -0.503 RESID 30 (E): CA 55.742 55.742 54.578 1.165 RESID 30 (E): CB 32.387 32.387 31.955 0.432 RESID 30 (E): H 9.217 9.217 9.218 -0.001 RESID 31 (I): N 130.021 130.021 120.718 9.303 RESID 31 (I): HA 4.944 4.944 5.185 -0.241 RESID 31 (I): C 174.580 174.580 173.781 0.799 RESID 31 (I): CA 60.795 60.795 58.128 2.667 RESID 31 (I): CB 40.658 40.658 39.891 0.767 RESID 31 (I): H 9.119 9.119 9.252 -0.133 RESID 32 (V): N 127.671 127.671 126.463 1.208 RESID 32 (V): HA 5.224 5.224 4.614 0.610 RESID 32 (V): C 176.331 176.331 174.740 1.591 RESID 32 (V): CA 61.204 61.204 60.508 0.696 RESID 32 (V): CB 34.236 34.236 32.826 1.410 RESID 32 (V): H 8.723 8.723 8.513 0.210 RESID 33 (Y): N 125.563 125.563 122.420 3.143 RESID 33 (Y): HA 5.385 5.385 5.829 -0.444 RESID 33 (Y): C 172.424 172.424 173.899 -1.475 RESID 33 (Y): CA 56.468 56.468 55.171 1.297 RESID 33 (Y): CB 41.612 41.612 41.064 0.548 RESID 33 (Y): H 9.114 9.114 9.006 0.108 RESID 34 (S): N 111.556 111.556 115.584 -4.028 RESID 34 (S): HA 4.749 4.749 4.834 -0.085 RESID 34 (S): C 174.108 174.108 173.844 0.264 RESID 34 (S): CA 57.900 57.900 57.054 0.846 RESID 34 (S): CB 65.956 65.956 65.283 0.673 RESID 34 (S): H 8.342 8.342 8.521 -0.179 RESID 35 (D): N 118.304 118.304 120.368 -2.064 RESID 35 (D): HA 4.365 4.365 4.393 -0.028 RESID 35 (D): C 175.018 175.018 174.837 0.181 RESID 35 (D): CA 56.801 56.801 55.725 1.076 RESID 35 (D): CB 40.357 40.357 40.453 -0.096 RESID 35 (D): H 8.672 8.672 8.687 -0.015 RESID 36 (L): N 117.764 117.764 117.398 0.366 RESID 36 (L): HA 4.524 4.524 4.370 0.154 RESID 36 (L): C 177.157 177.157 176.732 0.425 RESID 36 (L): CA 55.171 55.171 53.554 1.617 RESID 36 (L): CB 43.283 43.283 43.247 0.036 RESID 36 (L): H 7.357 7.357 7.564 -0.207 RESID 37 (E): N 120.855 120.855 120.218 0.637 RESID 37 (E): HA 4.462 4.462 4.377 0.085 RESID 37 (E): C 176.584 176.584 175.378 1.206 RESID 37 (E): CA 57.020 57.020 54.892 2.128 RESID 37 (E): CB 32.512 32.512 32.080 0.432 RESID 37 (E): H 9.557 9.557 8.538 1.019 RESID 38 (N): N 122.459 122.459 118.375 4.084 RESID 38 (N): HA 4.934 4.934 4.513 0.421 RESID 38 (N): C 174.192 174.192 175.216 -1.024 RESID 38 (N): CA 52.794 52.794 53.640 -0.846 RESID 38 (N): CB 40.087 40.087 37.895 2.192 RESID 38 (N): H 9.124 9.124 8.367 0.757 RESID 39 (I): N 119.708 119.708 121.968 -2.260 RESID 39 (I): HA 4.160 4.160 4.082 0.078 RESID 39 (I): C 176.416 176.416 176.496 -0.080 RESID 39 (I): CA 62.166 62.166 61.632 0.534 RESID 39 (I): CB 38.218 38.218 38.531 -0.313 RESID 39 (I): H 7.252 7.252 7.975 -0.723 RESID 40 (K): N 128.321 128.321 127.728 0.593 RESID 40 (K): HA 4.403 4.403 4.731 -0.328 RESID 40 (K): C 173.755 173.755 174.743 -0.988 RESID 40 (K): CA 55.056 55.056 55.151 -0.095 RESID 40 (K): CB 36.010 36.010 33.976 2.034 RESID 40 (K): H 8.760 8.760 8.723 0.037 RESID 41 (V): N 121.679 121.679 126.418 -4.739 RESID 41 (V): HA 4.760 4.760 5.004 -0.244 RESID 41 (V): C 175.405 175.405 175.415 -0.010 RESID 41 (V): CA 60.873 60.873 61.511 -0.638 RESID 41 (V): CB 33.886 33.886 33.382 0.504 RESID 41 (V): H 7.902 7.902 8.474 -0.572 RESID 42 (F): N 126.800 126.800 126.491 0.309 RESID 42 (F): HA 4.869 4.869 5.014 -0.145 RESID 42 (F): C 172.340 172.340 173.715 -1.375 RESID 42 (F): CA 56.090 56.090 56.749 -0.659 RESID 42 (F): CB 41.990 41.990 43.544 -1.554 RESID 42 (F): H 9.352 9.352 9.042 0.310 RESID 43 (W): N 119.314 119.314 124.638 -5.324 RESID 43 (W): HA 5.735 5.735 5.583 0.152 RESID 43 (W): C 177.393 177.393 174.115 3.278 RESID 43 (W): CA 55.896 55.896 55.359 0.536 RESID 43 (W): CB 32.055 32.055 33.019 -0.964 RESID 43 (W): H 8.847 8.847 7.985 0.862 RESID 44 (Q): N 118.782 118.782 121.070 -2.288 RESID 44 (Q): HA 5.004 5.004 4.581 0.423 RESID 44 (Q): C 175.035 175.035 174.008 1.027 RESID 44 (Q): CA 54.163 54.163 54.604 -0.441 RESID 44 (Q): CB 33.065 33.065 33.023 0.042 RESID 44 (Q): H 9.376 9.376 8.538 0.838 RESID 45 (V): N 121.659 121.659 126.474 -4.815 RESID 45 (V): HA 4.406 4.406 4.751 -0.345 RESID 45 (V): C 176.921 176.921 175.672 1.249 RESID 45 (V): CA 61.827 61.827 59.871 1.956 RESID 45 (V): CB 34.260 34.260 32.493 1.766 RESID 45 (V): H 8.796 8.796 8.961 -0.165 RESID 46 (N): N 128.796 128.796 126.427 2.369 RESID 46 (N): HA 4.383 4.383 4.321 0.062 RESID 46 (N): C 175.523 175.523 175.583 -0.060 RESID 46 (N): CA 54.279 54.279 54.053 0.226 RESID 46 (N): CB 37.485 37.485 36.958 0.527 RESID 46 (N): H 9.628 9.628 9.043 0.585 RESID 47 (G): N 102.032 102.032 102.047 -0.015 RESID 47 (G): C 173.519 173.519 174.266 -0.747 RESID 47 (G): CA 45.473 45.473 45.510 -0.037 RESID 47 (G): H 8.820 8.820 8.475 0.345 RESID 48 (V): N 120.265 120.265 122.948 -2.683 RESID 48 (V): HA 4.255 4.255 4.223 0.032 RESID 48 (V): C 175.691 175.691 175.476 0.215 RESID 48 (V): CA 61.080 61.080 61.188 -0.108 RESID 48 (V): CB 34.420 34.420 33.066 1.355 RESID 48 (V): H 7.529 7.529 7.608 -0.079 RESID 49 (E): N 128.059 128.059 125.705 2.354 RESID 49 (E): HA 4.737 4.737 4.221 0.516 RESID 49 (E): C 175.927 175.927 176.396 -0.469 RESID 49 (E): CA 57.835 57.835 57.847 -0.012 RESID 49 (E): CB 29.551 29.551 30.448 -0.897 RESID 49 (E): H 8.851 8.851 8.837 0.014 RESID 50 (R): N 128.391 128.391 126.418 1.973 RESID 50 (R): CA 54.280 54.280 55.383 -1.103 RESID 50 (R): CB 32.304 32.304 30.213 2.091 RESID 50 (R): H 8.704 8.704 7.964 0.740 RESID 51 (K): N 124.441 124.441 127.160 -2.719 RESID 51 (K): HA 4.529 4.529 4.219 0.310 RESID 51 (K): CA 56.868 56.868 56.622 0.246 RESID 51 (K): CB 34.604 34.604 33.061 1.543 RESID 51 (K): H 8.772 8.772 8.478 0.294 RESID 52 (K): N 122.374 122.374 119.862 2.512 RESID 52 (K): HA 4.197 4.197 3.984 0.213 RESID 52 (K): C 176.921 176.921 177.341 -0.420 RESID 52 (K): CA 57.479 57.479 57.685 -0.206 RESID 52 (K): CB 33.042 33.042 32.563 0.479 RESID 52 (K): H 7.752 7.752 8.323 -0.571 RESID 53 (G): N 112.970 112.970 105.834 7.136 RESID 53 (G): C 173.872 173.872 172.764 1.108 RESID 53 (G): CA 45.656 45.656 44.769 0.887 RESID 53 (G): H 8.832 8.832 8.408 0.424 RESID 54 (V): N 120.474 120.474 121.893 -1.419 RESID 54 (V): HA 4.483 4.483 4.723 -0.240 RESID 54 (V): C 176.870 176.870 174.781 2.089 RESID 54 (V): CA 62.101 62.101 61.568 0.533 RESID 54 (V): CB 33.587 33.587 32.796 0.791 RESID 54 (V): H 7.004 7.004 7.640 -0.636 RESID 55 (E): N 129.276 129.276 130.019 -0.743 RESID 55 (E): HA 4.717 4.717 4.711 0.006 RESID 55 (E): C 175.068 175.068 175.202 -0.134 RESID 55 (E): CA 55.831 55.831 54.805 1.026 RESID 55 (E): CB 32.917 32.917 32.072 0.845 RESID 55 (E): H 9.091 9.091 8.991 0.100 RESID 56 (T): N 126.675 126.675 121.571 5.104 RESID 56 (T): HA 4.881 4.881 4.798 0.083 RESID 56 (T): CA 62.268 62.268 62.649 -0.381 RESID 56 (T): CB 69.679 69.679 69.537 0.142 RESID 56 (T): H 9.162 9.162 8.721 0.441 RESID 57 (Q): N 127.368 127.368 125.533 1.835 RESID 57 (Q): HA 4.389 4.389 4.561 -0.172 RESID 57 (Q): C 175.254 175.254 175.270 -0.016 RESID 57 (Q): CA 55.285 55.285 54.195 1.090 RESID 57 (Q): CB 30.505 30.505 30.799 -0.294 RESID 57 (Q): H 8.638 8.638 9.015 -0.377 RESID 58 (N): N 118.031 118.031 119.982 -1.951 RESID 58 (N): HA 4.840 4.840 4.856 -0.016 RESID 58 (N): CA 52.081 52.081 51.669 0.412 RESID 58 (N): CB 37.293 37.293 38.982 -1.689 RESID 58 (N): H 8.398 8.398 8.503 -0.105 RESID 59 (P): HA 4.615 4.615 4.847 -0.232 RESID 59 (P): CA 63.453 63.453 63.621 -0.168 RESID 59 (P): CB 32.262 32.262 32.418 -0.156 RESID 60 (E): N 122.445 122.445 123.596 -1.151 RESID 60 (E): HA 4.638 4.638 4.626 0.012 RESID 60 (E): C 175.574 175.574 174.421 1.153 RESID 60 (E): CA 54.797 54.797 56.145 -1.348 RESID 60 (E): CB 32.614 32.614 31.934 0.680 RESID 60 (E): H 8.704 8.704 8.865 -0.161 RESID 61 (W): N 125.833 125.833 126.224 -0.391 RESID 61 (W): HA 5.060 5.060 4.843 0.217 RESID 61 (W): C 176.651 176.651 174.891 1.760 RESID 61 (W): CA 57.163 57.163 56.334 0.829 RESID 61 (W): CB 30.886 30.886 32.807 -1.921 RESID 61 (W): H 8.817 8.817 8.241 0.576 RESID 62 (S): N 120.682 120.682 116.581 4.101 RESID 62 (S): HA 4.424 4.424 4.185 0.239 RESID 62 (S): C 174.614 174.614 175.735 -1.121 RESID 62 (S): CA 57.422 57.422 59.125 -1.703 RESID 62 (S): CB 64.113 64.113 63.376 0.737 RESID 62 (S): H 8.551 8.551 7.563 0.988 RESID 63 (G): N 112.655 112.655 111.177 1.478 RESID 63 (G): CA 46.488 46.488 45.952 0.536 RESID 63 (G): H 6.895 6.895 8.839 -1.944 RESID 64 (S): HA 4.347 4.347 4.609 -0.262 RESID 64 (S): CA 59.027 59.027 58.852 0.175 RESID 64 (S): CB 63.975 63.975 65.728 -1.752 RESID 65 (K): N 120.463 120.463 119.525 0.938 RESID 65 (K): HA 4.483 4.483 4.574 -0.091 RESID 65 (K): C 174.816 174.816 174.533 0.283 RESID 65 (K): CA 54.862 54.862 55.345 -0.483 RESID 65 (K): CB 35.788 35.788 35.972 -0.184 RESID 65 (K): H 7.441 7.441 8.197 -0.756 RESID 66 (S): N 117.984 117.984 115.444 2.540 RESID 66 (S): HA 4.999 4.999 4.978 0.021 RESID 66 (S): C 172.205 172.205 173.350 -1.145 RESID 66 (S): CA 57.739 57.739 57.107 0.632 RESID 66 (S): CB 64.876 64.876 66.375 -1.499 RESID 66 (S): H 8.522 8.522 8.839 -0.317 RESID 67 (T): N 115.663 115.663 118.745 -3.082 RESID 67 (T): HA 5.608 5.608 4.883 0.725 RESID 67 (T): C 175.102 175.102 173.142 1.960 RESID 67 (T): CA 60.739 60.739 61.713 -0.974 RESID 67 (T): CB 72.013 72.013 71.493 0.520 RESID 67 (T): H 8.354 8.354 8.630 -0.276 RESID 68 (I): N 127.394 127.394 128.630 -1.236 RESID 68 (I): HA 4.303 4.303 4.412 -0.109 RESID 68 (I): C 173.519 173.519 173.977 -0.458 RESID 68 (I): CA 61.276 61.276 59.389 1.887 RESID 68 (I): CB 43.127 43.127 41.043 2.084 RESID 68 (I): H 9.529 9.529 9.067 0.462 RESID 69 (V): N 125.903 125.903 128.239 -2.336 RESID 69 (V): HA 4.857 4.857 4.522 0.335 RESID 69 (V): C 174.917 174.917 174.677 0.240 RESID 69 (V): CA 61.241 61.241 61.779 -0.538 RESID 69 (V): CB 34.136 34.136 33.246 0.890 RESID 69 (V): H 7.253 7.253 8.663 -1.410 RESID 70 (S): N 121.681 121.681 123.523 -1.842 RESID 70 (S): HA 5.397 5.397 5.600 -0.203 RESID 70 (S): C 173.047 173.047 173.578 -0.531 RESID 70 (S): CA 56.407 56.407 56.665 -0.258 RESID 70 (S): CB 64.832 64.832 65.070 -0.239 RESID 70 (S): H 9.302 9.302 9.370 -0.068 RESID 71 (K): N 127.421 127.421 127.475 -0.054 RESID 71 (K): HA 5.360 5.360 5.044 0.316 RESID 71 (K): C 173.603 173.603 174.547 -0.944 RESID 71 (K): CA 54.771 54.771 54.759 0.012 RESID 71 (K): CB 36.108 36.108 35.848 0.260 RESID 71 (K): H 9.029 9.029 9.177 -0.148 RESID 72 (L): N 124.252 124.252 122.361 1.891 RESID 72 (L): HA 4.282 4.282 4.462 -0.180 RESID 72 (L): C 174.075 174.075 174.536 -0.461 RESID 72 (L): CA 53.000 53.000 52.593 0.407 RESID 72 (L): CB 41.516 41.516 43.774 -2.258 RESID 72 (L): H 8.407 8.407 8.758 -0.351 RESID 73 (K): N 128.141 128.141 127.725 0.416 RESID 73 (K): HA 4.778 4.778 4.241 0.537 RESID 73 (K): C 176.331 176.331 174.384 1.947 RESID 73 (K): CA 55.250 55.250 56.333 -1.083 RESID 73 (K): CB 33.333 33.333 32.788 0.545 RESID 73 (K): H 8.090 8.090 8.710 -0.620 RESID 74 (V): N 121.453 121.453 123.833 -2.380 RESID 74 (V): HA 4.632 4.632 4.314 0.318 RESID 74 (V): C 175.590 175.590 174.476 1.114 RESID 74 (V): CA 58.455 58.455 59.932 -1.477 RESID 74 (V): CB 35.744 35.744 35.408 0.336 RESID 74 (V): H 8.730 8.730 8.160 0.570 RESID 75 (M): N 119.151 119.151 123.663 -4.512 RESID 75 (M): HA 4.560 4.560 4.597 -0.037 RESID 75 (M): CA 55.753 55.753 55.178 0.575 RESID 75 (M): CB 32.563 32.563 32.908 -0.345 RESID 75 (M): H 8.724 8.724 8.586 0.138 RESID 76 (A): N 127.351 127.351 128.649 -1.298 RESID 76 (A): HA 3.742 3.742 4.033 -0.291 RESID 76 (A): C 178.487 178.487 179.733 -1.246 RESID 76 (A): CA 55.953 55.953 55.996 -0.043 RESID 76 (A): CB 17.994 17.994 18.202 -0.208 RESID 76 (A): H 8.460 8.460 8.912 -0.452 RESID 77 (S): N 110.202 110.202 112.930 -2.728 RESID 77 (S): HA 4.149 4.149 4.255 -0.106 RESID 77 (S): C 176.550 176.550 176.710 -0.160 RESID 77 (S): CA 60.894 60.894 61.244 -0.350 RESID 77 (S): CB 61.996 61.996 62.850 -0.854 RESID 77 (S): H 8.460 8.460 8.432 0.028 RESID 78 (E): N 124.828 124.828 122.702 2.126 RESID 78 (E): HA 4.150 4.150 4.171 -0.021 RESID 78 (E): C 179.599 179.599 178.200 1.399 RESID 78 (E): CA 59.118 59.118 59.228 -0.110 RESID 78 (E): CB 31.372 31.372 29.457 1.915 RESID 78 (E): H 7.336 7.336 7.749 -0.413 RESID 79 (W): N 123.252 123.252 120.779 2.473 RESID 79 (W): HA 4.634 4.634 4.429 0.205 RESID 79 (W): CA 60.794 60.794 59.720 1.074 RESID 79 (W): CB 29.468 29.468 29.759 -0.291 RESID 79 (W): H 7.469 7.469 8.324 -0.855 RESID 80 (D): N 116.114 116.114 119.278 -3.164 RESID 80 (D): HA 4.293 4.293 4.281 0.012 RESID 80 (D): C 177.174 177.174 177.877 -0.703 RESID 80 (D): CA 56.607 56.607 56.336 0.271 RESID 80 (D): CB 41.334 41.334 40.631 0.703 RESID 80 (D): H 8.816 8.816 8.450 0.366 RESID 81 (S): N 112.692 112.692 114.271 -1.579 RESID 81 (S): HA 4.338 4.338 4.382 -0.044 RESID 81 (S): C 175.203 175.203 175.160 0.043 RESID 81 (S): CA 59.645 59.645 58.310 1.335 RESID 81 (S): CB 64.055 64.055 63.559 0.496 RESID 81 (S): H 7.393 7.393 7.478 -0.085 RESID 82 (G): N 108.811 108.811 110.046 -1.235 RESID 82 (G): C 173.687 173.687 174.508 -0.821 RESID 82 (G): CA 46.220 46.220 45.043 1.177 RESID 82 (G): H 7.587 7.587 7.647 -0.060 RESID 83 (T): N 116.253 116.253 115.982 0.271 RESID 83 (T): HA 3.668 3.668 4.153 -0.485 RESID 83 (T): C 170.908 170.908 174.866 -3.958 RESID 83 (T): CA 63.674 63.674 63.914 -0.240 RESID 83 (T): CB 70.037 70.037 70.106 -0.069 RESID 83 (T): H 6.788 6.788 7.374 -0.586 RESID 84 (E): N 124.967 124.967 126.712 -1.745 RESID 84 (E): HA 4.677 4.677 4.575 0.102 RESID 84 (E): C 174.462 174.462 175.621 -1.159 RESID 84 (E): CA 55.508 55.508 56.411 -0.903 RESID 84 (E): CB 32.044 32.044 30.741 1.303 RESID 84 (E): H 8.006 8.006 8.252 -0.246 RESID 85 (Y): N 127.327 127.327 124.196 3.131 RESID 85 (Y): HA 4.949 4.949 5.335 -0.386 RESID 85 (Y): C 174.563 174.563 174.177 0.386 RESID 85 (Y): CA 58.449 58.449 57.348 1.101 RESID 85 (Y): CB 41.291 41.291 42.367 -1.076 RESID 85 (Y): H 8.993 8.993 8.304 0.689 RESID 86 (V): N 121.985 121.985 123.531 -1.546 RESID 86 (V): HA 4.884 4.884 5.104 -0.220 RESID 86 (V): C 173.822 173.822 172.972 0.850 RESID 86 (V): CA 60.701 60.701 59.273 1.428 RESID 86 (V): CB 35.536 35.536 35.620 -0.084 RESID 86 (V): H 8.873 8.873 8.428 0.445 RESID 87 (C): N 127.376 127.376 126.629 0.747 RESID 87 (C): HA 3.909 3.909 4.903 -0.994 RESID 87 (C): C 171.211 171.211 173.107 -1.896 RESID 87 (C): CA 52.879 52.879 55.486 -2.607 RESID 87 (C): CB 44.008 44.008 27.491 16.517 RESID 87 (C): H 8.312 8.312 8.816 -0.504 RESID 88 (L): N 127.118 127.118 129.547 -2.429 RESID 88 (L): HA 4.946 4.946 5.616 -0.670 RESID 88 (L): C 173.957 173.957 175.631 -1.674 RESID 88 (L): CA 54.504 54.504 53.462 1.042 RESID 88 (L): CB 45.537 45.537 45.980 -0.443 RESID 88 (L): H 8.837 8.837 9.050 -0.213 RESID 89 (V): N 120.421 120.421 121.425 -1.004 RESID 89 (V): HA 4.864 4.864 4.892 -0.028 RESID 89 (V): C 174.580 174.580 174.303 0.277 RESID 89 (V): CA 60.421 60.421 60.934 -0.513 RESID 89 (V): CB 34.505 34.505 34.882 -0.377 RESID 89 (V): H 8.687 8.687 9.165 -0.478 RESID 90 (E): N 122.482 122.482 124.761 -2.279 RESID 90 (E): HA 4.823 4.823 4.774 0.049 RESID 90 (E): C 174.664 174.664 173.838 0.826 RESID 90 (E): CA 54.202 54.202 54.446 -0.244 RESID 90 (E): CB 34.685 34.685 33.369 1.316 RESID 90 (E): H 8.551 8.551 8.687 -0.136 RESID 91 (D): N 119.348 119.348 122.379 -3.031 RESID 91 (D): HA 4.744 4.744 4.915 -0.171 RESID 91 (D): C 176.921 176.921 176.596 0.325 RESID 91 (D): CA 54.603 54.603 53.113 1.490 RESID 91 (D): CB 47.558 47.558 43.779 3.779 RESID 91 (D): H 7.980 7.980 8.446 -0.466 RESID 92 (S): N 121.504 121.504 117.816 3.688 RESID 92 (S): HA 4.158 4.158 4.347 -0.189 RESID 92 (S): C 175.574 175.574 175.045 0.529 RESID 92 (S): CA 61.803 61.803 60.406 1.397 RESID 92 (S): CB 62.911 62.911 63.253 -0.342 RESID 92 (S): H 7.973 7.973 8.915 -0.942 RESID 93 (E): N 121.008 121.008 118.891 2.117 RESID 93 (E): HA 4.289 4.289 4.419 -0.130 RESID 93 (E): C 176.517 176.517 175.930 0.587 RESID 93 (E): CA 56.610 56.610 56.210 0.400 RESID 93 (E): CB 29.975 29.975 30.428 -0.453 RESID 93 (E): H 9.782 9.782 8.308 1.474 RESID 94 (L): N 121.375 121.375 118.815 2.560 RESID 94 (L): HA 4.785 4.785 4.856 -0.071 RESID 94 (L): CA 51.759 51.759 51.606 0.153 RESID 94 (L): CB 42.854 42.854 41.509 1.345 RESID 94 (L): H 7.802 7.802 7.502 0.300 RESID 95 (P): HA 4.284 4.284 4.635 -0.351 RESID 95 (P): CA 64.807 64.807 63.660 1.147 RESID 95 (P): CB 32.300 32.300 32.099 0.201 RESID 96 (T): N 109.657 109.657 112.141 -2.484 RESID 96 (T): HA 4.499 4.499 4.579 -0.080 RESID 96 (T): CA 58.673 58.673 59.116 -0.443 RESID 96 (T): CB 70.994 70.994 70.192 0.802 RESID 96 (T): H 7.094 7.094 7.575 -0.481 RESID 97 (P): HA 4.746 4.746 4.779 -0.033 RESID 97 (P): CA 63.294 63.294 62.324 0.970 RESID 97 (P): CB 32.969 32.969 32.350 0.619 RESID 98 (V): N 122.997 122.997 122.723 0.274 RESID 98 (V): HA 4.208 4.208 4.384 -0.176 RESID 98 (V): C 173.923 173.923 174.622 -0.699 RESID 98 (V): CA 61.972 61.972 61.188 0.784 RESID 98 (V): CB 33.468 33.468 33.965 -0.497 RESID 98 (V): H 8.358 8.358 8.892 -0.534 RESID 99 (K): N 122.194 122.194 123.471 -1.277 RESID 99 (K): HA 5.482 5.482 5.632 -0.150 RESID 99 (K): C 174.984 174.984 174.781 0.203 RESID 99 (K): CA 54.322 54.322 53.864 0.458 RESID 99 (K): CB 37.320 37.320 36.502 0.819 RESID 99 (K): H 8.340 8.340 8.272 0.068 RESID 100 (A): N 123.875 123.875 122.394 1.481 RESID 100 (A): HA 4.638 4.638 4.624 0.014 RESID 100 (A): C 174.243 174.243 174.828 -0.585 RESID 100 (A): CA 51.392 51.392 51.618 -0.226 RESID 100 (A): CB 23.012 23.012 21.232 1.780 RESID 100 (A): H 8.600 8.600 8.445 0.155 RESID 101 (S): N 114.189 114.189 117.106 -2.917 RESID 101 (S): HA 5.761 5.761 5.643 0.118 RESID 101 (S): C 173.519 173.519 173.620 -0.101 RESID 101 (S): CA 56.346 56.346 56.837 -0.491 RESID 101 (S): CB 67.504 67.504 65.833 1.671 RESID 101 (S): H 8.367 8.367 8.375 -0.008 RESID 102 (I): N 121.742 121.742 122.479 -0.737 RESID 102 (I): HA 4.778 4.778 4.565 0.213 RESID 102 (I): C 170.824 170.824 174.441 -3.617 RESID 102 (I): CA 61.198 61.198 59.647 1.551 RESID 102 (I): CB 41.820 41.820 42.348 -0.528 RESID 102 (I): H 9.317 9.317 9.156 0.161 RESID 103 (R): N 120.111 120.111 124.557 -4.446 RESID 103 (R): HA 4.581 4.581 4.690 -0.109 RESID 103 (R): C 174.411 174.411 174.636 -0.225 RESID 103 (R): CA 54.474 54.474 53.873 0.601 RESID 103 (R): CB 34.589 34.589 32.441 2.148 RESID 103 (R): H 7.525 7.525 8.326 -0.801 RESID 104 (K): N 126.177 126.177 121.766 4.411 RESID 104 (K): HA 3.614 3.614 3.599 0.015 RESID 104 (K): C 175.287 175.287 174.961 0.326 RESID 104 (K): CA 58.288 58.288 55.794 2.494 RESID 104 (K): CB 32.169 32.169 30.898 1.271 RESID 104 (K): H 9.077 9.077 8.260 0.817 N HA C CA CB H RESID 3 (R): ----- -0.104 ----- 0.777 1.599 ----- RESID 4 (Q): 4.065 0.243 -0.192 -1.492 1.418 0.869 RESID 5 (T): -2.112 -0.086 0.488 -0.366 1.453 0.117 RESID 6 (D): -4.530 -0.111 0.109 0.345 -1.603 0.366 RESID 7 (I): -6.274 -0.057 -1.338 0.640 0.792 -0.762 RESID 8 (S): -4.659 -0.058 -0.207 -0.577 0.634 -0.152 RESID 9 (V): -1.958 0.218 -1.064 -0.078 1.936 -0.287 RESID 10 (S): -4.456 0.007 -0.731 0.038 2.073 -0.541 RESID 11 (L): -5.204 0.533 0.486 -0.664 2.672 -0.304 RESID 12 (L): -5.590 -0.261 1.259 0.299 -1.942 -0.317 RESID 13 (K): -5.429 -0.459 ----- 0.696 -0.135 -0.289 RESID 15 (P): ----- -0.037 ----- -0.897 0.029 ----- RESID 16 (F): -2.811 -0.491 ----- 3.465 0.298 -0.463 RESID 19 (I): ----- -0.166 ----- 2.188 0.380 0.216 RESID 20 (W): -2.796 0.269 -1.892 -0.324 0.197 0.571 RESID 21 (T): 5.395 0.318 ----- ----- 0.758 -0.037 RESID 23 (Q): 5.406 -0.440 ----- 3.639 -4.360 0.732 RESID 24 (T): -0.120 0.318 ----- -0.875 2.655 -0.757 RESID 25 (A): ----- -0.449 ----- 2.321 0.766 ----- RESID 26 (T): 4.375 ----- ----- ----- 0.670 0.727 RESID 27 (I): ----- -0.107 ----- 2.518 1.141 0.932 RESID 28 (V): 1.270 0.010 -0.308 0.765 -1.148 -1.010 RESID 29 (C): 0.245 -0.152 -1.203 -2.715 15.096 0.220 RESID 30 (E): -2.998 -0.503 ----- 1.165 0.432 -0.001 RESID 31 (I): 9.303 -0.241 0.799 2.667 0.767 -0.133 RESID 32 (V): 1.208 0.610 1.591 0.696 1.410 0.210 RESID 33 (Y): 3.143 -0.444 -1.475 1.297 0.548 0.108 RESID 34 (S): -4.028 -0.085 0.264 0.846 0.673 -0.179 RESID 35 (D): -2.064 -0.028 0.181 1.076 -0.096 -0.015 RESID 36 (L): 0.366 0.154 0.425 1.617 0.036 -0.207 RESID 37 (E): 0.637 0.085 1.206 2.128 0.432 1.019 RESID 38 (N): 4.084 0.421 -1.024 -0.846 2.192 0.757 RESID 39 (I): -2.260 0.078 -0.080 0.534 -0.313 -0.723 RESID 40 (K): 0.593 -0.328 -0.988 -0.095 2.034 0.037 RESID 41 (V): -4.739 -0.244 -0.010 -0.638 0.504 -0.572 RESID 42 (F): 0.309 -0.145 -1.375 -0.659 -1.554 0.310 RESID 43 (W): -5.324 0.152 3.278 0.536 -0.964 0.862 RESID 44 (Q): -2.288 0.423 1.027 -0.441 0.042 0.838 RESID 45 (V): -4.815 -0.345 1.249 1.956 1.766 -0.165 RESID 46 (N): 2.369 0.062 -0.060 0.226 0.527 0.585 RESID 47 (G): -0.015 ----- -0.747 -0.037 ----- 0.345 RESID 48 (V): -2.683 0.032 0.215 -0.108 1.355 -0.079 RESID 49 (E): 2.354 0.516 -0.469 -0.012 -0.897 0.014 RESID 50 (R): 1.973 ----- ----- -1.103 2.091 0.740 RESID 51 (K): -2.719 0.310 ----- 0.246 1.543 0.294 RESID 52 (K): 2.512 0.213 -0.420 -0.206 0.479 -0.571 RESID 53 (G): 7.136 ----- 1.108 0.887 ----- 0.424 RESID 54 (V): -1.419 -0.240 2.089 0.533 0.791 -0.636 RESID 55 (E): -0.743 0.006 -0.134 1.026 0.845 0.100 RESID 56 (T): 5.104 0.083 ----- -0.381 0.142 0.441 RESID 57 (Q): 1.835 -0.172 -0.016 1.090 -0.294 -0.377 RESID 58 (N): -1.951 -0.016 ----- 0.412 -1.689 -0.105 RESID 59 (P): ----- -0.232 ----- -0.168 -0.156 ----- RESID 60 (E): -1.151 0.012 1.153 -1.348 0.680 -0.161 RESID 61 (W): -0.391 0.217 1.760 0.829 -1.921 0.576 RESID 62 (S): 4.101 0.239 -1.121 -1.703 0.737 0.988 RESID 63 (G): 1.478 ----- ----- 0.536 ----- -1.944 RESID 64 (S): ----- -0.262 ----- 0.175 -1.752 ----- RESID 65 (K): 0.938 -0.091 0.283 -0.483 -0.184 -0.756 RESID 66 (S): 2.540 0.021 -1.145 0.632 -1.499 -0.317 RESID 67 (T): -3.082 0.725 1.960 -0.974 0.520 -0.276 RESID 68 (I): -1.236 -0.109 -0.458 1.887 2.084 0.462 RESID 69 (V): -2.336 0.335 0.240 -0.538 0.890 -1.410 RESID 70 (S): -1.842 -0.203 -0.531 -0.258 -0.239 -0.068 RESID 71 (K): -0.054 0.316 -0.944 0.012 0.260 -0.148 RESID 72 (L): 1.891 -0.180 -0.461 0.407 -2.258 -0.351 RESID 73 (K): 0.416 0.537 1.947 -1.083 0.545 -0.620 RESID 74 (V): -2.380 0.318 1.114 -1.477 0.336 0.570 RESID 75 (M): -4.512 -0.037 ----- 0.575 -0.345 0.138 RESID 76 (A): -1.298 -0.291 -1.246 -0.043 -0.208 -0.452 RESID 77 (S): -2.728 -0.106 -0.160 -0.350 -0.854 0.028 RESID 78 (E): 2.126 -0.021 1.399 -0.110 1.915 -0.413 RESID 79 (W): 2.473 0.205 ----- 1.074 -0.291 -0.855 RESID 80 (D): -3.164 0.012 -0.703 0.271 0.703 0.366 RESID 81 (S): -1.579 -0.044 0.043 1.335 0.496 -0.085 RESID 82 (G): -1.235 ----- -0.821 1.177 ----- -0.060 RESID 83 (T): 0.271 -0.485 -3.958 -0.240 -0.069 -0.586 RESID 84 (E): -1.745 0.102 -1.159 -0.903 1.303 -0.246 RESID 85 (Y): 3.131 -0.386 0.386 1.101 -1.076 0.689 RESID 86 (V): -1.546 -0.220 0.850 1.428 -0.084 0.445 RESID 87 (C): 0.747 -0.994 -1.896 -2.607 16.517 -0.504 RESID 88 (L): -2.429 -0.670 -1.674 1.042 -0.443 -0.213 RESID 89 (V): -1.004 -0.028 0.277 -0.513 -0.377 -0.478 RESID 90 (E): -2.279 0.049 0.826 -0.244 1.316 -0.136 RESID 91 (D): -3.031 -0.171 0.325 1.490 3.779 -0.466 RESID 92 (S): 3.688 -0.189 0.529 1.397 -0.342 -0.942 RESID 93 (E): 2.117 -0.130 0.587 0.400 -0.453 1.474 RESID 94 (L): 2.560 -0.071 ----- 0.153 1.345 0.300 RESID 95 (P): ----- -0.351 ----- 1.147 0.201 ----- RESID 96 (T): -2.484 -0.080 ----- -0.443 0.802 -0.481 RESID 97 (P): ----- -0.033 ----- 0.970 0.619 ----- RESID 98 (V): 0.274 -0.176 -0.699 0.784 -0.497 -0.534 RESID 99 (K): -1.277 -0.150 0.203 0.458 0.819 0.068 RESID 100 (A): 1.481 0.014 -0.585 -0.226 1.780 0.155 RESID 101 (S): -2.917 0.118 -0.101 -0.491 1.671 -0.008 RESID 102 (I): -0.737 0.213 -3.617 1.551 -0.528 0.161 RESID 103 (R): -4.446 -0.109 -0.225 0.601 2.148 -0.801 RESID 104 (K): 4.411 0.015 0.326 2.494 1.271 0.817 DATA CS_STAT_INFO N RMS: 3.166 ppm Count: 89 Average Difference: 0.411 +/- 3.158 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 102 Average Difference: 0.026 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.193 ppm Count: 73 Average Difference: 0.072 +/- 1.199 ppm DATA CS_STAT_INFO CA RMS: 1.190 ppm Count: 97 Average Difference: -0.337 +/- 1.147 ppm DATA CS_STAT_INFO CB RMS: 2.643 ppm Count: 94 Average Difference: -0.716 +/- 2.557 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 91 Average Difference: 0.032 +/- 0.576 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.533 43.533 45.262 -1.729 RESID 3 (R): HA 4.368 4.368 4.512 -0.144 RESID 3 (R): CA 56.394 56.394 54.638 1.756 RESID 3 (R): CB 31.358 31.358 31.428 -0.070 RESID 4 (Q): N 122.771 122.771 119.043 3.728 RESID 4 (Q): HA 4.393 4.393 3.992 0.401 RESID 4 (Q): C 175.843 175.843 174.937 0.906 RESID 4 (Q): CA 56.155 56.155 58.161 -2.006 RESID 4 (Q): CB 29.413 29.413 27.722 1.691 RESID 4 (Q): H 8.899 8.899 8.777 0.122 RESID 5 (T): N 115.866 115.866 118.645 -2.779 RESID 5 (T): HA 4.276 4.276 4.576 -0.300 RESID 5 (T): C 173.957 173.957 172.879 1.078 RESID 5 (T): CA 62.295 62.295 61.784 0.511 RESID 5 (T): CB 69.957 69.957 69.441 0.516 RESID 5 (T): H 8.063 8.063 7.980 0.083 RESID 6 (D): N 124.653 124.653 128.052 -3.399 RESID 6 (D): HA 4.750 4.750 4.952 -0.202 RESID 6 (D): C 174.159 174.159 173.777 0.382 RESID 6 (D): CA 54.022 54.022 53.532 0.490 RESID 6 (D): CB 41.741 41.741 43.165 -1.424 RESID 6 (D): H 8.499 8.499 8.338 0.161 RESID 7 (I): N 119.741 119.741 125.854 -6.113 RESID 7 (I): HA 4.992 4.992 5.202 -0.210 RESID 7 (I): C 173.334 173.334 173.834 -0.500 RESID 7 (I): CA 60.213 60.213 60.031 0.182 RESID 7 (I): CB 40.206 40.206 41.494 -1.288 RESID 7 (I): H 7.799 7.799 8.369 -0.570 RESID 8 (S): N 121.920 121.920 124.320 -2.400 RESID 8 (S): HA 4.694 4.694 4.822 -0.128 RESID 8 (S): C 172.508 172.508 173.019 -0.511 RESID 8 (S): CA 56.801 56.801 56.623 0.178 RESID 8 (S): CB 65.356 65.356 64.306 1.050 RESID 8 (S): H 8.850 8.850 9.199 -0.349 RESID 9 (V): N 125.845 125.845 128.587 -2.742 RESID 9 (V): HA 4.609 4.609 4.975 -0.366 RESID 9 (V): C 174.647 174.647 175.303 -0.656 RESID 9 (V): CA 61.730 61.730 61.294 0.437 RESID 9 (V): CB 34.372 34.372 33.947 0.425 RESID 9 (V): H 8.452 8.452 8.601 -0.149 RESID 10 (S): N 121.312 121.312 123.033 -1.721 RESID 10 (S): HA 4.725 4.725 4.741 -0.016 RESID 10 (S): C 171.784 171.784 172.381 -0.597 RESID 10 (S): CA 57.060 57.060 56.435 0.625 RESID 10 (S): CB 65.764 65.764 64.917 0.847 RESID 10 (S): H 8.624 8.624 8.894 -0.270 RESID 11 (L): N 124.101 124.101 124.822 -0.721 RESID 11 (L): HA 5.475 5.475 5.449 0.026 RESID 11 (L): C 175.894 175.894 176.856 -0.962 RESID 11 (L): CA 53.556 53.556 53.664 -0.109 RESID 11 (L): CB 46.405 46.405 43.172 3.233 RESID 11 (L): H 8.443 8.443 8.618 -0.175 RESID 12 (L): N 124.363 124.363 125.491 -1.128 RESID 12 (L): HA 4.579 4.579 4.722 -0.143 RESID 12 (L): C 175.708 175.708 174.964 0.744 RESID 12 (L): CA 53.664 53.664 53.394 0.271 RESID 12 (L): CB 43.727 43.727 44.422 -0.695 RESID 12 (L): H 8.977 8.977 9.323 -0.346 RESID 13 (K): N 121.228 121.228 126.471 -5.243 RESID 13 (K): HA 4.016 4.016 4.497 -0.481 RESID 13 (K): CA 54.332 54.332 53.175 1.157 RESID 13 (K): CB 31.787 31.787 31.989 -0.202 RESID 13 (K): H 8.151 8.151 8.491 -0.340 RESID 15 (P): HA 4.423 4.423 4.434 -0.011 RESID 15 (P): CA 62.405 62.405 62.544 -0.140 RESID 15 (P): CB 31.948 31.948 32.592 -0.644 RESID 16 (F): N 123.773 123.773 113.021 10.752 RESID 16 (F): HA 4.067 4.067 4.384 -0.317 RESID 16 (F): CA 60.874 60.874 58.673 2.200 RESID 16 (F): CB 39.063 39.063 37.208 1.855 RESID 16 (F): H 8.348 8.348 8.633 -0.285 RESID 19 (I): HA 3.764 3.764 3.894 -0.130 RESID 19 (I): CA 64.709 64.709 61.749 2.960 RESID 19 (I): CB 38.630 38.630 38.241 0.389 RESID 19 (I): H 8.268 8.268 7.943 0.325 RESID 20 (W): N 119.035 119.035 121.328 -2.293 RESID 20 (W): HA 4.942 4.942 4.933 0.009 RESID 20 (W): C 173.974 173.974 175.408 -1.434 RESID 20 (W): CA 55.508 55.508 55.426 0.082 RESID 20 (W): CB 29.892 29.892 30.897 -1.005 RESID 20 (W): H 8.275 8.275 7.360 0.915 RESID 21 (T): N 122.056 122.056 111.881 10.175 RESID 21 (T): HA 4.585 4.585 5.316 -0.731 RESID 21 (T): CB 70.303 70.303 70.995 -0.692 RESID 21 (T): H 8.470 8.470 8.626 -0.156 RESID 23 (Q): N 123.024 123.024 117.810 5.214 RESID 23 (Q): HA 4.149 4.149 4.034 0.115 RESID 23 (Q): CA 58.179 58.179 57.287 0.892 RESID 23 (Q): CB 26.860 26.860 27.702 -0.842 RESID 23 (Q): H 8.638 8.638 8.314 0.324 RESID 24 (T): N 110.779 110.779 113.549 -2.770 RESID 24 (T): HA 4.785 4.785 4.545 0.240 RESID 24 (T): CA 60.278 60.278 60.296 -0.018 RESID 24 (T): CB 72.143 72.143 69.210 2.933 RESID 24 (T): H 7.402 7.402 8.263 -0.861 RESID 25 (A): HA 4.093 4.093 4.552 -0.459 RESID 25 (A): CA 53.882 53.882 52.753 1.129 RESID 25 (A): CB 19.459 19.459 20.063 -0.604 RESID 26 (T): N 116.103 116.103 111.202 4.901 RESID 26 (T): CB 69.894 69.894 70.741 -0.847 RESID 26 (T): H 7.874 7.874 7.409 0.465 RESID 27 (I): HA 3.717 3.717 4.093 -0.376 RESID 27 (I): CA 60.996 60.996 58.788 2.208 RESID 27 (I): CB 39.127 39.127 38.811 0.316 RESID 27 (I): H 8.853 8.853 8.437 0.416 RESID 28 (V): N 125.545 125.545 127.674 -2.129 RESID 28 (V): HA 4.651 4.651 4.695 -0.044 RESID 28 (V): C 173.536 173.536 174.251 -0.715 RESID 28 (V): CA 62.257 62.257 60.739 1.518 RESID 28 (V): CB 34.186 34.186 35.079 -0.893 RESID 28 (V): H 7.502 7.502 8.806 -1.304 RESID 29 (C): N 128.977 128.977 128.815 0.162 RESID 29 (C): HA 5.182 5.182 5.278 -0.096 RESID 29 (C): C 172.070 172.070 173.682 -1.612 RESID 29 (C): CA 53.381 53.381 56.129 -2.748 RESID 29 (C): CB 43.709 43.709 28.168 15.541 RESID 29 (C): H 9.907 9.907 9.680 0.227 RESID 30 (E): N 126.688 126.688 129.755 -3.067 RESID 30 (E): HA 4.852 4.852 4.867 -0.015 RESID 30 (E): CA 55.742 55.742 55.087 0.655 RESID 30 (E): CB 32.387 32.387 31.246 1.141 RESID 30 (E): H 9.217 9.217 9.356 -0.139 RESID 31 (I): N 130.021 130.021 121.465 8.556 RESID 31 (I): HA 4.944 4.944 5.595 -0.651 RESID 31 (I): C 174.580 174.580 174.268 0.312 RESID 31 (I): CA 60.795 60.795 58.371 2.424 RESID 31 (I): CB 40.658 40.658 39.676 0.982 RESID 31 (I): H 9.119 9.119 8.931 0.188 RESID 32 (V): N 127.671 127.671 127.597 0.074 RESID 32 (V): HA 5.224 5.224 4.927 0.297 RESID 32 (V): C 176.331 176.331 174.981 1.350 RESID 32 (V): CA 61.204 61.204 60.841 0.363 RESID 32 (V): CB 34.236 34.236 33.482 0.754 RESID 32 (V): H 8.723 8.723 8.626 0.097 RESID 33 (Y): N 125.563 125.563 124.174 1.389 RESID 33 (Y): HA 5.385 5.385 5.832 -0.447 RESID 33 (Y): C 172.424 172.424 173.317 -0.893 RESID 33 (Y): CA 56.468 56.468 54.997 1.471 RESID 33 (Y): CB 41.612 41.612 42.088 -0.476 RESID 33 (Y): H 9.114 9.114 8.906 0.208 RESID 34 (S): N 111.556 111.556 114.831 -3.275 RESID 34 (S): HA 4.749 4.749 4.933 -0.184 RESID 34 (S): C 174.108 174.108 173.695 0.413 RESID 34 (S): CA 57.900 57.900 57.093 0.807 RESID 34 (S): CB 65.956 65.956 65.643 0.313 RESID 34 (S): H 8.342 8.342 8.283 0.059 RESID 35 (D): N 118.304 118.304 123.892 -5.588 RESID 35 (D): HA 4.365 4.365 4.449 -0.084 RESID 35 (D): C 175.018 175.018 174.562 0.456 RESID 35 (D): CA 56.801 56.801 55.561 1.240 RESID 35 (D): CB 40.357 40.357 40.680 -0.323 RESID 35 (D): H 8.672 8.672 8.992 -0.320 RESID 36 (L): N 117.764 117.764 118.849 -1.085 RESID 36 (L): HA 4.524 4.524 4.434 0.090 RESID 36 (L): C 177.157 177.157 176.656 0.501 RESID 36 (L): CA 55.171 55.171 53.916 1.255 RESID 36 (L): CB 43.283 43.283 43.412 -0.129 RESID 36 (L): H 7.357 7.357 7.809 -0.452 RESID 37 (E): N 120.855 120.855 120.786 0.069 RESID 37 (E): HA 4.462 4.462 4.426 0.036 RESID 37 (E): C 176.584 176.584 175.423 1.161 RESID 37 (E): CA 57.020 57.020 54.539 2.481 RESID 37 (E): CB 32.512 32.512 32.003 0.509 RESID 37 (E): H 9.557 9.557 8.767 0.790 RESID 38 (N): N 122.459 122.459 118.585 3.874 RESID 38 (N): HA 4.934 4.934 4.516 0.418 RESID 38 (N): C 174.192 174.192 175.180 -0.988 RESID 38 (N): CA 52.794 52.794 54.018 -1.224 RESID 38 (N): CB 40.087 40.087 37.949 2.138 RESID 38 (N): H 9.124 9.124 8.475 0.649 RESID 39 (I): N 119.708 119.708 122.656 -2.948 RESID 39 (I): HA 4.160 4.160 4.081 0.079 RESID 39 (I): C 176.416 176.416 176.275 0.141 RESID 39 (I): CA 62.166 62.166 61.735 0.431 RESID 39 (I): CB 38.218 38.218 38.775 -0.557 RESID 39 (I): H 7.252 7.252 7.843 -0.591 RESID 40 (K): N 128.321 128.321 128.139 0.182 RESID 40 (K): HA 4.403 4.403 4.676 -0.273 RESID 40 (K): C 173.755 173.755 174.716 -0.961 RESID 40 (K): CA 55.056 55.056 54.854 0.202 RESID 40 (K): CB 36.010 36.010 33.528 2.482 RESID 40 (K): H 8.760 8.760 8.679 0.081 RESID 41 (V): N 121.679 121.679 126.661 -4.982 RESID 41 (V): HA 4.760 4.760 4.671 0.089 RESID 41 (V): C 175.405 175.405 175.439 -0.034 RESID 41 (V): CA 60.873 60.873 61.399 -0.526 RESID 41 (V): CB 33.886 33.886 32.572 1.314 RESID 41 (V): H 7.902 7.902 8.532 -0.630 RESID 42 (F): N 126.800 126.800 126.852 -0.052 RESID 42 (F): HA 4.869 4.869 4.953 -0.084 RESID 42 (F): C 172.340 172.340 173.476 -1.136 RESID 42 (F): CA 56.090 56.090 56.683 -0.593 RESID 42 (F): CB 41.990 41.990 43.437 -1.447 RESID 42 (F): H 9.352 9.352 9.122 0.230 RESID 43 (W): N 119.314 119.314 125.637 -6.323 RESID 43 (W): HA 5.735 5.735 5.325 0.410 RESID 43 (W): C 177.393 177.393 174.087 3.306 RESID 43 (W): CA 55.896 55.896 55.458 0.438 RESID 43 (W): CB 32.055 32.055 32.874 -0.819 RESID 43 (W): H 8.847 8.847 8.143 0.704 RESID 44 (Q): N 118.782 118.782 121.440 -2.658 RESID 44 (Q): HA 5.004 5.004 4.622 0.382 RESID 44 (Q): C 175.035 175.035 173.986 1.049 RESID 44 (Q): CA 54.163 54.163 54.687 -0.524 RESID 44 (Q): CB 33.065 33.065 33.033 0.032 RESID 44 (Q): H 9.376 9.376 8.675 0.701 RESID 45 (V): N 121.659 121.659 126.820 -5.161 RESID 45 (V): HA 4.406 4.406 4.908 -0.502 RESID 45 (V): C 176.921 176.921 175.834 1.087 RESID 45 (V): CA 61.827 61.827 59.305 2.522 RESID 45 (V): CB 34.260 34.260 32.369 1.891 RESID 45 (V): H 8.796 8.796 8.999 -0.203 RESID 46 (N): N 128.796 128.796 126.750 2.046 RESID 46 (N): HA 4.383 4.383 4.611 -0.228 RESID 46 (N): C 175.523 175.523 175.593 -0.070 RESID 46 (N): CA 54.279 54.279 53.880 0.399 RESID 46 (N): CB 37.485 37.485 37.649 -0.164 RESID 46 (N): H 9.628 9.628 8.857 0.771 RESID 47 (G): N 102.032 102.032 103.599 -1.567 RESID 47 (G): C 173.519 173.519 174.110 -0.591 RESID 47 (G): CA 45.473 45.473 45.176 0.297 RESID 47 (G): H 8.820 8.820 8.385 0.435 RESID 48 (V): N 120.265 120.265 122.736 -2.471 RESID 48 (V): HA 4.255 4.255 4.413 -0.158 RESID 48 (V): C 175.691 175.691 174.670 1.021 RESID 48 (V): CA 61.080 61.080 59.842 1.238 RESID 48 (V): CB 34.420 34.420 33.785 0.634 RESID 48 (V): H 7.529 7.529 7.653 -0.124 RESID 49 (E): N 128.059 128.059 126.437 1.622 RESID 49 (E): HA 4.737 4.737 4.227 0.510 RESID 49 (E): C 175.927 175.927 176.264 -0.337 RESID 49 (E): CA 57.835 57.835 57.962 -0.127 RESID 49 (E): CB 29.551 29.551 30.412 -0.861 RESID 49 (E): H 8.851 8.851 8.801 0.050 RESID 50 (R): N 128.391 128.391 126.006 2.385 RESID 50 (R): CA 54.280 54.280 55.492 -1.212 RESID 50 (R): CB 32.304 32.304 30.464 1.840 RESID 50 (R): H 8.704 8.704 8.083 0.621 RESID 51 (K): N 124.441 124.441 126.580 -2.139 RESID 51 (K): HA 4.529 4.529 4.181 0.348 RESID 51 (K): CA 56.868 56.868 56.298 0.570 RESID 51 (K): CB 34.604 34.604 33.669 0.935 RESID 51 (K): H 8.772 8.772 8.488 0.284 RESID 52 (K): N 122.374 122.374 120.880 1.494 RESID 52 (K): HA 4.197 4.197 4.008 0.189 RESID 52 (K): C 176.921 176.921 176.814 0.107 RESID 52 (K): CA 57.479 57.479 57.706 -0.227 RESID 52 (K): CB 33.042 33.042 32.456 0.586 RESID 52 (K): H 7.752 7.752 8.255 -0.503 RESID 53 (G): N 112.970 112.970 106.029 6.941 RESID 53 (G): C 173.872 173.872 172.927 0.945 RESID 53 (G): CA 45.656 45.656 44.599 1.057 RESID 53 (G): H 8.832 8.832 8.469 0.363 RESID 54 (V): N 120.474 120.474 121.827 -1.353 RESID 54 (V): HA 4.483 4.483 4.492 -0.009 RESID 54 (V): C 176.870 176.870 174.782 2.088 RESID 54 (V): CA 62.101 62.101 61.720 0.381 RESID 54 (V): CB 33.587 33.587 32.747 0.840 RESID 54 (V): H 7.004 7.004 7.591 -0.587 RESID 55 (E): N 129.276 129.276 129.291 -0.015 RESID 55 (E): HA 4.717 4.717 4.723 -0.006 RESID 55 (E): C 175.068 175.068 174.774 0.294 RESID 55 (E): CA 55.831 55.831 55.177 0.654 RESID 55 (E): CB 32.917 32.917 32.552 0.365 RESID 55 (E): H 9.091 9.091 8.797 0.294 RESID 56 (T): N 126.675 126.675 118.189 8.486 RESID 56 (T): HA 4.881 4.881 4.980 -0.099 RESID 56 (T): CA 62.268 62.268 60.846 1.422 RESID 56 (T): CB 69.679 69.679 69.947 -0.268 RESID 56 (T): H 9.162 9.162 8.549 0.613 RESID 57 (Q): N 127.368 127.368 124.184 3.184 RESID 57 (Q): HA 4.389 4.389 4.473 -0.084 RESID 57 (Q): C 175.254 175.254 176.340 -1.086 RESID 57 (Q): CA 55.285 55.285 55.147 0.138 RESID 57 (Q): CB 30.505 30.505 30.311 0.195 RESID 57 (Q): H 8.638 8.638 8.902 -0.264 RESID 58 (N): N 118.031 118.031 120.817 -2.786 RESID 58 (N): HA 4.840 4.840 4.733 0.107 RESID 58 (N): CA 52.081 52.081 51.939 0.142 RESID 58 (N): CB 37.293 37.293 38.127 -0.834 RESID 58 (N): H 8.398 8.398 8.598 -0.200 RESID 59 (P): HA 4.615 4.615 4.336 0.279 RESID 59 (P): CA 63.453 63.453 63.084 0.368 RESID 59 (P): CB 32.262 32.262 32.037 0.225 RESID 60 (E): N 122.445 122.445 122.927 -0.482 RESID 60 (E): HA 4.638 4.638 4.642 -0.004 RESID 60 (E): C 175.574 175.574 175.329 0.245 RESID 60 (E): CA 54.797 54.797 54.976 -0.179 RESID 60 (E): CB 32.614 32.614 32.226 0.388 RESID 60 (E): H 8.704 8.704 8.432 0.272 RESID 61 (W): N 125.833 125.833 125.854 -0.021 RESID 61 (W): HA 5.060 5.060 5.091 -0.031 RESID 61 (W): C 176.651 176.651 176.326 0.325 RESID 61 (W): CA 57.163 57.163 56.260 0.903 RESID 61 (W): CB 30.886 30.886 30.866 0.020 RESID 61 (W): H 8.817 8.817 8.669 0.148 RESID 62 (S): N 120.682 120.682 120.850 -0.168 RESID 62 (S): HA 4.424 4.424 4.820 -0.396 RESID 62 (S): C 174.614 174.614 175.118 -0.504 RESID 62 (S): CA 57.422 57.422 56.790 0.632 RESID 62 (S): CB 64.113 64.113 63.192 0.921 RESID 62 (S): H 8.551 8.551 8.768 -0.217 RESID 63 (G): N 112.655 112.655 117.325 -4.670 RESID 63 (G): CA 46.488 46.488 46.793 -0.305 RESID 63 (G): H 6.895 6.895 8.907 -2.012 RESID 64 (S): HA 4.347 4.347 4.595 -0.248 RESID 64 (S): CA 59.027 59.027 58.202 0.825 RESID 64 (S): CB 63.975 63.975 63.949 0.026 RESID 65 (K): N 120.463 120.463 123.519 -3.056 RESID 65 (K): HA 4.483 4.483 4.612 -0.129 RESID 65 (K): C 174.816 174.816 175.393 -0.577 RESID 65 (K): CA 54.862 54.862 54.696 0.166 RESID 65 (K): CB 35.788 35.788 33.532 2.256 RESID 65 (K): H 7.441 7.441 7.849 -0.408 RESID 66 (S): N 117.984 117.984 119.671 -1.687 RESID 66 (S): HA 4.999 4.999 4.630 0.369 RESID 66 (S): C 172.205 172.205 173.468 -1.263 RESID 66 (S): CA 57.739 57.739 56.594 1.145 RESID 66 (S): CB 64.876 64.876 64.338 0.538 RESID 66 (S): H 8.522 8.522 8.800 -0.278 RESID 67 (T): N 115.663 115.663 119.952 -4.289 RESID 67 (T): HA 5.608 5.608 4.705 0.903 RESID 67 (T): C 175.102 175.102 172.897 2.205 RESID 67 (T): CA 60.739 60.739 61.865 -1.126 RESID 67 (T): CB 72.013 72.013 70.630 1.383 RESID 67 (T): H 8.354 8.354 8.307 0.047 RESID 68 (I): N 127.394 127.394 129.449 -2.055 RESID 68 (I): HA 4.303 4.303 4.415 -0.112 RESID 68 (I): C 173.519 173.519 174.119 -0.600 RESID 68 (I): CA 61.276 61.276 59.351 1.925 RESID 68 (I): CB 43.127 43.127 41.632 1.495 RESID 68 (I): H 9.529 9.529 9.102 0.427 RESID 69 (V): N 125.903 125.903 128.164 -2.261 RESID 69 (V): HA 4.857 4.857 4.284 0.573 RESID 69 (V): C 174.917 174.917 175.168 -0.251 RESID 69 (V): CA 61.241 61.241 62.012 -0.771 RESID 69 (V): CB 34.136 34.136 32.899 1.237 RESID 69 (V): H 7.253 7.253 8.788 -1.535 RESID 70 (S): N 121.681 121.681 124.769 -3.088 RESID 70 (S): HA 5.397 5.397 5.247 0.150 RESID 70 (S): C 173.047 173.047 173.276 -0.229 RESID 70 (S): CA 56.407 56.407 57.891 -1.484 RESID 70 (S): CB 64.832 64.832 64.341 0.491 RESID 70 (S): H 9.302 9.302 9.316 -0.014 RESID 71 (K): N 127.421 127.421 125.867 1.554 RESID 71 (K): HA 5.360 5.360 4.959 0.401 RESID 71 (K): C 173.603 173.603 174.473 -0.870 RESID 71 (K): CA 54.771 54.771 54.556 0.215 RESID 71 (K): CB 36.108 36.108 35.191 0.917 RESID 71 (K): H 9.029 9.029 9.256 -0.227 RESID 72 (L): N 124.252 124.252 124.639 -0.387 RESID 72 (L): HA 4.282 4.282 4.664 -0.382 RESID 72 (L): C 174.075 174.075 175.134 -1.059 RESID 72 (L): CA 53.000 53.000 52.347 0.653 RESID 72 (L): CB 41.516 41.516 44.475 -2.959 RESID 72 (L): H 8.407 8.407 8.834 -0.427 RESID 73 (K): N 128.141 128.141 127.362 0.779 RESID 73 (K): HA 4.778 4.778 4.266 0.511 RESID 73 (K): C 176.331 176.331 175.439 0.892 RESID 73 (K): CA 55.250 55.250 55.965 -0.715 RESID 73 (K): CB 33.333 33.333 32.484 0.849 RESID 73 (K): H 8.090 8.090 8.572 -0.482 RESID 74 (V): N 121.453 121.453 118.806 2.647 RESID 74 (V): HA 4.632 4.632 4.499 0.133 RESID 74 (V): C 175.590 175.590 174.997 0.593 RESID 74 (V): CA 58.455 58.455 60.046 -1.591 RESID 74 (V): CB 35.744 35.744 35.176 0.568 RESID 74 (V): H 8.730 8.730 8.045 0.685 RESID 75 (M): N 119.151 119.151 122.360 -3.209 RESID 75 (M): HA 4.560 4.560 4.723 -0.163 RESID 75 (M): CA 55.753 55.753 55.288 0.465 RESID 75 (M): CB 32.563 32.563 33.114 -0.551 RESID 75 (M): H 8.724 8.724 8.882 -0.158 RESID 76 (A): N 127.351 127.351 129.683 -2.332 RESID 76 (A): HA 3.742 3.742 4.056 -0.314 RESID 76 (A): C 178.487 178.487 179.383 -0.896 RESID 76 (A): CA 55.953 55.953 55.974 -0.021 RESID 76 (A): CB 17.994 17.994 17.879 0.115 RESID 76 (A): H 8.460 8.460 9.024 -0.564 RESID 77 (S): N 110.202 110.202 113.666 -3.464 RESID 77 (S): HA 4.149 4.149 4.175 -0.026 RESID 77 (S): C 176.550 176.550 177.047 -0.497 RESID 77 (S): CA 60.894 60.894 61.982 -1.088 RESID 77 (S): CB 61.996 61.996 62.634 -0.638 RESID 77 (S): H 8.460 8.460 8.628 -0.168 RESID 78 (E): N 124.828 124.828 122.962 1.866 RESID 78 (E): HA 4.150 4.150 4.109 0.041 RESID 78 (E): C 179.599 179.599 178.016 1.583 RESID 78 (E): CA 59.118 59.118 59.644 -0.526 RESID 78 (E): CB 31.372 31.372 29.598 1.774 RESID 78 (E): H 7.336 7.336 7.747 -0.411 RESID 79 (W): N 123.252 123.252 121.810 1.442 RESID 79 (W): HA 4.634 4.634 4.508 0.126 RESID 79 (W): CA 60.794 60.794 59.520 1.274 RESID 79 (W): CB 29.468 29.468 29.745 -0.277 RESID 79 (W): H 7.469 7.469 8.481 -1.012 RESID 80 (D): N 116.114 116.114 118.290 -2.176 RESID 80 (D): HA 4.293 4.293 4.233 0.060 RESID 80 (D): C 177.174 177.174 177.342 -0.168 RESID 80 (D): CA 56.607 56.607 56.267 0.340 RESID 80 (D): CB 41.334 41.334 40.540 0.794 RESID 80 (D): H 8.816 8.816 8.759 0.057 RESID 81 (S): N 112.692 112.692 111.860 0.832 RESID 81 (S): HA 4.338 4.338 4.342 -0.004 RESID 81 (S): C 175.203 175.203 175.203 0.000 RESID 81 (S): CA 59.645 59.645 58.000 1.645 RESID 81 (S): CB 64.055 64.055 63.405 0.650 RESID 81 (S): H 7.393 7.393 7.505 -0.112 RESID 82 (G): N 108.811 108.811 109.908 -1.097 RESID 82 (G): C 173.687 173.687 174.992 -1.305 RESID 82 (G): CA 46.220 46.220 45.687 0.533 RESID 82 (G): H 7.587 7.587 7.532 0.055 RESID 83 (T): N 116.253 116.253 116.055 0.198 RESID 83 (T): HA 3.668 3.668 4.154 -0.486 RESID 83 (T): C 170.908 170.908 174.474 -3.566 RESID 83 (T): CA 63.674 63.674 63.115 0.559 RESID 83 (T): CB 70.037 70.037 70.133 -0.096 RESID 83 (T): H 6.788 6.788 7.488 -0.700 RESID 84 (E): N 124.967 124.967 125.861 -0.894 RESID 84 (E): HA 4.677 4.677 4.350 0.327 RESID 84 (E): C 174.462 174.462 175.772 -1.310 RESID 84 (E): CA 55.508 55.508 56.776 -1.268 RESID 84 (E): CB 32.044 32.044 30.015 2.029 RESID 84 (E): H 8.006 8.006 8.367 -0.361 RESID 85 (Y): N 127.327 127.327 123.612 3.715 RESID 85 (Y): HA 4.949 4.949 5.272 -0.323 RESID 85 (Y): C 174.563 174.563 174.662 -0.099 RESID 85 (Y): CA 58.449 58.449 56.989 1.460 RESID 85 (Y): CB 41.291 41.291 40.832 0.459 RESID 85 (Y): H 8.993 8.993 8.462 0.531 RESID 86 (V): N 121.985 121.985 122.421 -0.436 RESID 86 (V): HA 4.884 4.884 4.835 0.049 RESID 86 (V): C 173.822 173.822 174.115 -0.293 RESID 86 (V): CA 60.701 60.701 60.268 0.433 RESID 86 (V): CB 35.536 35.536 34.437 1.099 RESID 86 (V): H 8.873 8.873 8.654 0.219 RESID 87 (C): N 127.376 127.376 127.656 -0.280 RESID 87 (C): HA 3.909 3.909 4.645 -0.736 RESID 87 (C): C 171.211 171.211 173.394 -2.183 RESID 87 (C): CA 52.879 52.879 56.123 -3.244 RESID 87 (C): CB 44.008 44.008 27.001 17.007 RESID 87 (C): H 8.312 8.312 8.939 -0.627 RESID 88 (L): N 127.118 127.118 130.295 -3.177 RESID 88 (L): HA 4.946 4.946 5.552 -0.606 RESID 88 (L): C 173.957 173.957 175.491 -1.534 RESID 88 (L): CA 54.504 54.504 53.495 1.009 RESID 88 (L): CB 45.537 45.537 45.600 -0.063 RESID 88 (L): H 8.837 8.837 9.008 -0.171 RESID 89 (V): N 120.421 120.421 121.307 -0.886 RESID 89 (V): HA 4.864 4.864 4.763 0.101 RESID 89 (V): C 174.580 174.580 174.337 0.243 RESID 89 (V): CA 60.421 60.421 60.860 -0.439 RESID 89 (V): CB 34.505 34.505 34.566 -0.061 RESID 89 (V): H 8.687 8.687 9.129 -0.442 RESID 90 (E): N 122.482 122.482 124.787 -2.305 RESID 90 (E): HA 4.823 4.823 4.752 0.071 RESID 90 (E): C 174.664 174.664 173.951 0.713 RESID 90 (E): CA 54.202 54.202 54.358 -0.156 RESID 90 (E): CB 34.685 34.685 33.272 1.413 RESID 90 (E): H 8.551 8.551 8.633 -0.082 RESID 91 (D): N 119.348 119.348 121.410 -2.062 RESID 91 (D): HA 4.744 4.744 4.904 -0.160 RESID 91 (D): C 176.921 176.921 176.508 0.413 RESID 91 (D): CA 54.603 54.603 52.790 1.813 RESID 91 (D): CB 47.558 47.558 43.884 3.674 RESID 91 (D): H 7.980 7.980 8.488 -0.508 RESID 92 (S): N 121.504 121.504 117.228 4.276 RESID 92 (S): HA 4.158 4.158 4.331 -0.173 RESID 92 (S): C 175.574 175.574 174.695 0.879 RESID 92 (S): CA 61.803 61.803 60.337 1.466 RESID 92 (S): CB 62.911 62.911 63.237 -0.326 RESID 92 (S): H 7.973 7.973 8.812 -0.839 RESID 93 (E): N 121.008 121.008 118.166 2.842 RESID 93 (E): HA 4.289 4.289 4.458 -0.170 RESID 93 (E): C 176.517 176.517 176.035 0.482 RESID 93 (E): CA 56.610 56.610 56.134 0.476 RESID 93 (E): CB 29.975 29.975 30.149 -0.174 RESID 93 (E): H 9.782 9.782 8.250 1.532 RESID 94 (L): N 121.375 121.375 119.393 1.982 RESID 94 (L): HA 4.785 4.785 4.862 -0.077 RESID 94 (L): CA 51.759 51.759 51.539 0.220 RESID 94 (L): CB 42.854 42.854 41.390 1.464 RESID 94 (L): H 7.802 7.802 7.478 0.324 RESID 95 (P): HA 4.284 4.284 4.516 -0.232 RESID 95 (P): CA 64.807 64.807 63.801 1.006 RESID 95 (P): CB 32.300 32.300 32.159 0.141 RESID 96 (T): N 109.657 109.657 111.504 -1.847 RESID 96 (T): HA 4.499 4.499 4.592 -0.093 RESID 96 (T): CA 58.673 58.673 58.653 0.020 RESID 96 (T): CB 70.994 70.994 69.690 1.304 RESID 96 (T): H 7.094 7.094 7.534 -0.440 RESID 97 (P): HA 4.746 4.746 4.600 0.146 RESID 97 (P): CA 63.294 63.294 62.432 0.862 RESID 97 (P): CB 32.969 32.969 32.297 0.672 RESID 98 (V): N 122.997 122.997 123.481 -0.484 RESID 98 (V): HA 4.208 4.208 4.302 -0.094 RESID 98 (V): C 173.923 173.923 174.877 -0.954 RESID 98 (V): CA 61.972 61.972 61.846 0.126 RESID 98 (V): CB 33.468 33.468 32.315 1.153 RESID 98 (V): H 8.358 8.358 8.667 -0.309 RESID 99 (K): N 122.194 122.194 126.302 -4.108 RESID 99 (K): HA 5.482 5.482 5.571 -0.089 RESID 99 (K): C 174.984 174.984 174.843 0.141 RESID 99 (K): CA 54.322 54.322 53.678 0.644 RESID 99 (K): CB 37.320 37.320 36.797 0.523 RESID 99 (K): H 8.340 8.340 8.317 0.023 RESID 100 (A): N 123.875 123.875 122.779 1.096 RESID 100 (A): HA 4.638 4.638 4.610 0.028 RESID 100 (A): C 174.243 174.243 174.915 -0.672 RESID 100 (A): CA 51.392 51.392 51.830 -0.438 RESID 100 (A): CB 23.012 23.012 21.833 1.179 RESID 100 (A): H 8.600 8.600 8.579 0.021 RESID 101 (S): N 114.189 114.189 116.747 -2.558 RESID 101 (S): HA 5.761 5.761 5.711 0.050 RESID 101 (S): C 173.519 173.519 173.881 -0.362 RESID 101 (S): CA 56.346 56.346 56.260 0.086 RESID 101 (S): CB 67.504 67.504 65.454 2.050 RESID 101 (S): H 8.367 8.367 8.391 -0.024 RESID 102 (I): N 121.742 121.742 124.416 -2.674 RESID 102 (I): HA 4.778 4.778 4.595 0.183 RESID 102 (I): C 170.824 170.824 173.991 -3.167 RESID 102 (I): CA 61.198 61.198 59.660 1.538 RESID 102 (I): CB 41.820 41.820 42.040 -0.220 RESID 102 (I): H 9.317 9.317 9.216 0.101 RESID 103 (R): N 120.111 120.111 126.158 -6.047 RESID 103 (R): HA 4.581 4.581 4.787 -0.206 RESID 103 (R): C 174.411 174.411 174.685 -0.274 RESID 103 (R): CA 54.474 54.474 54.000 0.474 RESID 103 (R): CB 34.589 34.589 32.846 1.743 RESID 103 (R): H 7.525 7.525 8.352 -0.827 RESID 104 (K): N 126.177 126.177 123.104 3.073 RESID 104 (K): HA 3.614 3.614 3.713 -0.099 RESID 104 (K): C 175.287 175.287 174.829 0.458 RESID 104 (K): CA 58.288 58.288 56.859 1.429 RESID 104 (K): CB 32.169 32.169 30.602 1.567 RESID 104 (K): H 9.077 9.077 8.222 0.855 N HA C CA CB H RESID 3 (R): ----- -0.144 ----- 1.756 -0.070 ----- RESID 4 (Q): 3.728 0.401 0.906 -2.006 1.691 0.122 RESID 5 (T): -2.779 -0.300 1.078 0.511 0.516 0.083 RESID 6 (D): -3.399 -0.202 0.382 0.490 -1.424 0.161 RESID 7 (I): -6.113 -0.210 -0.500 0.182 -1.288 -0.570 RESID 8 (S): -2.400 -0.128 -0.511 0.178 1.050 -0.349 RESID 9 (V): -2.742 -0.366 -0.656 0.437 0.425 -0.149 RESID 10 (S): -1.721 -0.016 -0.597 0.625 0.847 -0.270 RESID 11 (L): -0.721 0.026 -0.962 -0.109 3.233 -0.175 RESID 12 (L): -1.128 -0.143 0.744 0.271 -0.695 -0.346 RESID 13 (K): -5.243 -0.481 ----- 1.157 -0.202 -0.340 RESID 15 (P): ----- -0.011 ----- -0.140 -0.644 ----- RESID 16 (F): 10.752 -0.317 ----- 2.200 1.855 -0.285 RESID 19 (I): ----- -0.130 ----- 2.960 0.389 0.325 RESID 20 (W): -2.293 0.009 -1.434 0.082 -1.005 0.915 RESID 21 (T): 10.175 -0.731 ----- ----- -0.692 -0.156 RESID 23 (Q): 5.214 0.115 ----- 0.892 -0.842 0.324 RESID 24 (T): -2.770 0.240 ----- -0.018 2.933 -0.861 RESID 25 (A): ----- -0.459 ----- 1.129 -0.604 ----- RESID 26 (T): 4.901 ----- ----- ----- -0.847 0.465 RESID 27 (I): ----- -0.376 ----- 2.208 0.316 0.416 RESID 28 (V): -2.129 -0.044 -0.715 1.518 -0.893 -1.304 RESID 29 (C): 0.162 -0.096 -1.612 -2.748 15.541 0.227 RESID 30 (E): -3.067 -0.015 ----- 0.655 1.141 -0.139 RESID 31 (I): 8.556 -0.651 0.312 2.424 0.982 0.188 RESID 32 (V): 0.074 0.297 1.350 0.363 0.754 0.097 RESID 33 (Y): 1.389 -0.447 -0.893 1.471 -0.476 0.208 RESID 34 (S): -3.275 -0.184 0.413 0.807 0.313 0.059 RESID 35 (D): -5.588 -0.084 0.456 1.240 -0.323 -0.320 RESID 36 (L): -1.085 0.090 0.501 1.255 -0.129 -0.452 RESID 37 (E): 0.069 0.036 1.161 2.481 0.509 0.790 RESID 38 (N): 3.874 0.418 -0.988 -1.224 2.138 0.649 RESID 39 (I): -2.948 0.079 0.141 0.431 -0.557 -0.591 RESID 40 (K): 0.182 -0.273 -0.961 0.202 2.482 0.081 RESID 41 (V): -4.982 0.089 -0.034 -0.526 1.314 -0.630 RESID 42 (F): -0.052 -0.084 -1.136 -0.593 -1.447 0.230 RESID 43 (W): -6.323 0.410 3.306 0.438 -0.819 0.704 RESID 44 (Q): -2.658 0.382 1.049 -0.524 0.032 0.701 RESID 45 (V): -5.161 -0.502 1.087 2.522 1.891 -0.203 RESID 46 (N): 2.046 -0.228 -0.070 0.399 -0.164 0.771 RESID 47 (G): -1.567 ----- -0.591 0.297 ----- 0.435 RESID 48 (V): -2.471 -0.158 1.021 1.238 0.634 -0.124 RESID 49 (E): 1.622 0.510 -0.337 -0.127 -0.861 0.050 RESID 50 (R): 2.385 ----- ----- -1.212 1.840 0.621 RESID 51 (K): -2.139 0.348 ----- 0.570 0.935 0.284 RESID 52 (K): 1.494 0.189 0.107 -0.227 0.586 -0.503 RESID 53 (G): 6.941 ----- 0.945 1.057 ----- 0.363 RESID 54 (V): -1.353 -0.009 2.088 0.381 0.840 -0.587 RESID 55 (E): -0.015 -0.006 0.294 0.654 0.365 0.294 RESID 56 (T): 8.486 -0.099 ----- 1.422 -0.268 0.613 RESID 57 (Q): 3.184 -0.084 -1.086 0.138 0.195 -0.264 RESID 58 (N): -2.786 0.107 ----- 0.142 -0.834 -0.200 RESID 59 (P): ----- 0.279 ----- 0.368 0.225 ----- RESID 60 (E): -0.482 -0.004 0.245 -0.179 0.388 0.272 RESID 61 (W): -0.021 -0.031 0.325 0.903 0.020 0.148 RESID 62 (S): -0.168 -0.396 -0.504 0.632 0.921 -0.217 RESID 63 (G): -4.670 ----- ----- -0.305 ----- -2.012 RESID 64 (S): ----- -0.248 ----- 0.825 0.026 ----- RESID 65 (K): -3.056 -0.129 -0.577 0.166 2.256 -0.408 RESID 66 (S): -1.687 0.369 -1.263 1.145 0.538 -0.278 RESID 67 (T): -4.289 0.903 2.205 -1.126 1.383 0.047 RESID 68 (I): -2.055 -0.112 -0.600 1.925 1.495 0.427 RESID 69 (V): -2.261 0.573 -0.251 -0.771 1.237 -1.535 RESID 70 (S): -3.088 0.150 -0.229 -1.484 0.491 -0.014 RESID 71 (K): 1.554 0.401 -0.870 0.215 0.917 -0.227 RESID 72 (L): -0.387 -0.382 -1.059 0.653 -2.959 -0.427 RESID 73 (K): 0.779 0.511 0.892 -0.715 0.849 -0.482 RESID 74 (V): 2.647 0.133 0.593 -1.591 0.568 0.685 RESID 75 (M): -3.209 -0.163 ----- 0.465 -0.551 -0.158 RESID 76 (A): -2.332 -0.314 -0.896 -0.021 0.115 -0.564 RESID 77 (S): -3.464 -0.026 -0.497 -1.088 -0.638 -0.168 RESID 78 (E): 1.866 0.041 1.583 -0.526 1.774 -0.411 RESID 79 (W): 1.442 0.126 ----- 1.274 -0.277 -1.012 RESID 80 (D): -2.176 0.060 -0.168 0.340 0.794 0.057 RESID 81 (S): 0.832 -0.004 0.000 1.645 0.650 -0.112 RESID 82 (G): -1.097 ----- -1.305 0.533 ----- 0.055 RESID 83 (T): 0.198 -0.486 -3.566 0.559 -0.096 -0.700 RESID 84 (E): -0.894 0.327 -1.310 -1.268 2.029 -0.361 RESID 85 (Y): 3.715 -0.323 -0.099 1.460 0.459 0.531 RESID 86 (V): -0.436 0.049 -0.293 0.433 1.099 0.219 RESID 87 (C): -0.280 -0.736 -2.183 -3.244 17.007 -0.627 RESID 88 (L): -3.177 -0.606 -1.534 1.009 -0.063 -0.171 RESID 89 (V): -0.886 0.101 0.243 -0.439 -0.061 -0.442 RESID 90 (E): -2.305 0.071 0.713 -0.156 1.413 -0.082 RESID 91 (D): -2.062 -0.160 0.413 1.813 3.674 -0.508 RESID 92 (S): 4.276 -0.173 0.879 1.466 -0.326 -0.839 RESID 93 (E): 2.842 -0.170 0.482 0.476 -0.174 1.532 RESID 94 (L): 1.982 -0.077 ----- 0.220 1.464 0.324 RESID 95 (P): ----- -0.232 ----- 1.006 0.141 ----- RESID 96 (T): -1.847 -0.093 ----- 0.020 1.304 -0.440 RESID 97 (P): ----- 0.146 ----- 0.862 0.672 ----- RESID 98 (V): -0.484 -0.094 -0.954 0.126 1.153 -0.309 RESID 99 (K): -4.108 -0.089 0.141 0.644 0.523 0.023 RESID 100 (A): 1.096 0.028 -0.672 -0.438 1.179 0.021 RESID 101 (S): -2.558 0.050 -0.362 0.086 2.050 -0.024 RESID 102 (I): -2.674 0.183 -3.167 1.538 -0.220 0.101 RESID 103 (R): -6.047 -0.206 -0.274 0.474 1.743 -0.827 RESID 104 (K): 3.073 -0.099 0.458 1.429 1.567 0.855 DATA CS_STAT_INFO N RMS: 3.500 ppm Count: 89 Average Difference: 0.445 +/- 3.491 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 102 Average Difference: 0.019 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.113 ppm Count: 73 Average Difference: 0.126 +/- 1.114 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 97 Average Difference: -0.385 +/- 1.088 ppm DATA CS_STAT_INFO CB RMS: 2.657 ppm Count: 94 Average Difference: -0.824 +/- 2.540 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 91 Average Difference: 0.074 +/- 0.542 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.533 43.533 44.843 -1.310 RESID 3 (R): HA 4.368 4.368 4.321 0.047 RESID 3 (R): CA 56.394 56.394 56.136 0.258 RESID 3 (R): CB 31.358 31.358 29.020 2.338 RESID 4 (Q): N 122.771 122.771 119.571 3.200 RESID 4 (Q): HA 4.393 4.393 4.352 0.041 RESID 4 (Q): C 175.843 175.843 176.781 -0.938 RESID 4 (Q): CA 56.155 56.155 56.412 -0.257 RESID 4 (Q): CB 29.413 29.413 29.700 -0.287 RESID 4 (Q): H 8.899 8.899 7.914 0.985 RESID 5 (T): N 115.866 115.866 118.248 -2.382 RESID 5 (T): HA 4.276 4.276 4.588 -0.312 RESID 5 (T): C 173.957 173.957 173.239 0.718 RESID 5 (T): CA 62.295 62.295 61.771 0.524 RESID 5 (T): CB 69.957 69.957 69.394 0.563 RESID 5 (T): H 8.063 8.063 8.065 -0.002 RESID 6 (D): N 124.653 124.653 129.524 -4.871 RESID 6 (D): HA 4.750 4.750 4.828 -0.078 RESID 6 (D): C 174.159 174.159 174.333 -0.174 RESID 6 (D): CA 54.022 54.022 54.498 -0.476 RESID 6 (D): CB 41.741 41.741 42.066 -0.325 RESID 6 (D): H 8.499 8.499 8.612 -0.113 RESID 7 (I): N 119.741 119.741 126.698 -6.957 RESID 7 (I): HA 4.992 4.992 5.372 -0.380 RESID 7 (I): C 173.334 173.334 174.589 -1.255 RESID 7 (I): CA 60.213 60.213 59.738 0.475 RESID 7 (I): CB 40.206 40.206 39.787 0.419 RESID 7 (I): H 7.799 7.799 8.332 -0.533 RESID 8 (S): N 121.920 121.920 125.003 -3.083 RESID 8 (S): HA 4.694 4.694 4.819 -0.125 RESID 8 (S): C 172.508 172.508 172.180 0.328 RESID 8 (S): CA 56.801 56.801 57.023 -0.222 RESID 8 (S): CB 65.356 65.356 65.659 -0.303 RESID 8 (S): H 8.850 8.850 8.867 -0.017 RESID 9 (V): N 125.845 125.845 126.371 -0.526 RESID 9 (V): HA 4.609 4.609 4.808 -0.199 RESID 9 (V): C 174.647 174.647 174.697 -0.050 RESID 9 (V): CA 61.730 61.730 59.948 1.782 RESID 9 (V): CB 34.372 34.372 33.984 0.388 RESID 9 (V): H 8.452 8.452 8.531 -0.079 RESID 10 (S): N 121.312 121.312 125.885 -4.573 RESID 10 (S): HA 4.725 4.725 4.793 -0.068 RESID 10 (S): C 171.784 171.784 173.028 -1.244 RESID 10 (S): CA 57.060 57.060 56.707 0.353 RESID 10 (S): CB 65.764 65.764 64.829 0.935 RESID 10 (S): H 8.624 8.624 9.177 -0.553 RESID 11 (L): N 124.101 124.101 126.757 -2.656 RESID 11 (L): HA 5.475 5.475 5.010 0.465 RESID 11 (L): C 175.894 175.894 176.305 -0.411 RESID 11 (L): CA 53.556 53.556 53.861 -0.305 RESID 11 (L): CB 46.405 46.405 43.328 3.077 RESID 11 (L): H 8.443 8.443 8.813 -0.370 RESID 12 (L): N 124.363 124.363 127.876 -3.513 RESID 12 (L): HA 4.579 4.579 4.720 -0.141 RESID 12 (L): C 175.708 175.708 174.748 0.960 RESID 12 (L): CA 53.664 53.664 53.414 0.250 RESID 12 (L): CB 43.727 43.727 44.026 -0.299 RESID 12 (L): H 8.977 8.977 9.220 -0.243 RESID 13 (K): N 121.228 121.228 126.470 -5.242 RESID 13 (K): HA 4.016 4.016 4.546 -0.530 RESID 13 (K): CA 54.332 54.332 53.059 1.274 RESID 13 (K): CB 31.787 31.787 31.881 -0.094 RESID 13 (K): H 8.151 8.151 8.436 -0.285 RESID 15 (P): HA 4.423 4.423 4.558 -0.135 RESID 15 (P): CA 62.405 62.405 62.279 0.126 RESID 15 (P): CB 31.948 31.948 29.696 2.252 RESID 16 (F): N 123.773 123.773 120.207 3.566 RESID 16 (F): HA 4.067 4.067 4.686 -0.619 RESID 16 (F): CA 60.874 60.874 60.608 0.266 RESID 16 (F): CB 39.063 39.063 40.887 -1.824 RESID 16 (F): H 8.348 8.348 8.452 -0.104 RESID 19 (I): HA 3.764 3.764 4.049 -0.285 RESID 19 (I): CA 64.709 64.709 60.033 4.676 RESID 19 (I): CB 38.630 38.630 39.250 -0.620 RESID 19 (I): H 8.268 8.268 7.785 0.483 RESID 20 (W): N 119.035 119.035 122.414 -3.379 RESID 20 (W): HA 4.942 4.942 4.704 0.238 RESID 20 (W): C 173.974 173.974 175.074 -1.100 RESID 20 (W): CA 55.508 55.508 56.128 -0.620 RESID 20 (W): CB 29.892 29.892 29.459 0.433 RESID 20 (W): H 8.275 8.275 7.665 0.610 RESID 21 (T): N 122.056 122.056 120.855 1.201 RESID 21 (T): HA 4.585 4.585 4.667 -0.082 RESID 21 (T): CB 70.303 70.303 69.968 0.335 RESID 21 (T): H 8.470 8.470 8.639 -0.169 RESID 23 (Q): N 123.024 123.024 120.286 2.738 RESID 23 (Q): HA 4.149 4.149 3.951 0.198 RESID 23 (Q): CA 58.179 58.179 58.163 0.016 RESID 23 (Q): CB 26.860 26.860 27.305 -0.445 RESID 23 (Q): H 8.638 8.638 8.859 -0.221 RESID 24 (T): N 110.779 110.779 109.059 1.720 RESID 24 (T): HA 4.785 4.785 4.666 0.119 RESID 24 (T): CA 60.278 60.278 60.649 -0.371 RESID 24 (T): CB 72.143 72.143 71.786 0.357 RESID 24 (T): H 7.402 7.402 7.810 -0.408 RESID 25 (A): HA 4.093 4.093 4.372 -0.279 RESID 25 (A): CA 53.882 53.882 51.027 2.855 RESID 25 (A): CB 19.459 19.459 18.522 0.937 RESID 26 (T): N 116.103 116.103 115.157 0.946 RESID 26 (T): CB 69.894 69.894 69.389 0.505 RESID 26 (T): H 7.874 7.874 7.334 0.540 RESID 27 (I): HA 3.717 3.717 3.921 -0.204 RESID 27 (I): CA 60.996 60.996 58.148 2.848 RESID 27 (I): CB 39.127 39.127 38.401 0.726 RESID 27 (I): H 8.853 8.853 8.276 0.577 RESID 28 (V): N 125.545 125.545 124.878 0.667 RESID 28 (V): HA 4.651 4.651 4.750 -0.099 RESID 28 (V): C 173.536 173.536 174.074 -0.538 RESID 28 (V): CA 62.257 62.257 61.233 1.024 RESID 28 (V): CB 34.186 34.186 35.147 -0.961 RESID 28 (V): H 7.502 7.502 8.474 -0.972 RESID 29 (C): N 128.977 128.977 129.083 -0.106 RESID 29 (C): HA 5.182 5.182 5.227 -0.045 RESID 29 (C): C 172.070 172.070 173.405 -1.335 RESID 29 (C): CA 53.381 53.381 56.327 -2.946 RESID 29 (C): CB 43.709 43.709 28.392 15.317 RESID 29 (C): H 9.907 9.907 9.622 0.285 RESID 30 (E): N 126.688 126.688 129.760 -3.072 RESID 30 (E): HA 4.852 4.852 5.084 -0.232 RESID 30 (E): CA 55.742 55.742 55.058 0.684 RESID 30 (E): CB 32.387 32.387 31.566 0.821 RESID 30 (E): H 9.217 9.217 9.220 -0.003 RESID 31 (I): N 130.021 130.021 124.285 5.736 RESID 31 (I): HA 4.944 4.944 4.884 0.060 RESID 31 (I): C 174.580 174.580 174.192 0.388 RESID 31 (I): CA 60.795 60.795 59.599 1.196 RESID 31 (I): CB 40.658 40.658 39.903 0.756 RESID 31 (I): H 9.119 9.119 8.961 0.158 RESID 32 (V): N 127.671 127.671 126.239 1.432 RESID 32 (V): HA 5.224 5.224 4.753 0.471 RESID 32 (V): C 176.331 176.331 174.802 1.529 RESID 32 (V): CA 61.204 61.204 60.395 0.809 RESID 32 (V): CB 34.236 34.236 33.033 1.203 RESID 32 (V): H 8.723 8.723 8.750 -0.027 RESID 33 (Y): N 125.563 125.563 122.939 2.624 RESID 33 (Y): HA 5.385 5.385 5.858 -0.473 RESID 33 (Y): C 172.424 172.424 174.102 -1.678 RESID 33 (Y): CA 56.468 56.468 55.298 1.170 RESID 33 (Y): CB 41.612 41.612 40.727 0.885 RESID 33 (Y): H 9.114 9.114 8.896 0.218 RESID 34 (S): N 111.556 111.556 115.366 -3.810 RESID 34 (S): HA 4.749 4.749 4.785 -0.036 RESID 34 (S): C 174.108 174.108 174.408 -0.300 RESID 34 (S): CA 57.900 57.900 57.446 0.454 RESID 34 (S): CB 65.956 65.956 64.606 1.350 RESID 34 (S): H 8.342 8.342 8.382 -0.040 RESID 35 (D): N 118.304 118.304 120.267 -1.963 RESID 35 (D): HA 4.365 4.365 4.432 -0.067 RESID 35 (D): C 175.018 175.018 174.721 0.297 RESID 35 (D): CA 56.801 56.801 55.706 1.095 RESID 35 (D): CB 40.357 40.357 40.639 -0.282 RESID 35 (D): H 8.672 8.672 8.799 -0.127 RESID 36 (L): N 117.764 117.764 118.942 -1.178 RESID 36 (L): HA 4.524 4.524 4.408 0.116 RESID 36 (L): C 177.157 177.157 176.774 0.383 RESID 36 (L): CA 55.171 55.171 54.031 1.140 RESID 36 (L): CB 43.283 43.283 43.095 0.188 RESID 36 (L): H 7.357 7.357 7.750 -0.393 RESID 37 (E): N 120.855 120.855 121.239 -0.384 RESID 37 (E): HA 4.462 4.462 4.413 0.049 RESID 37 (E): C 176.584 176.584 175.532 1.052 RESID 37 (E): CA 57.020 57.020 54.743 2.277 RESID 37 (E): CB 32.512 32.512 31.168 1.344 RESID 37 (E): H 9.557 9.557 8.485 1.072 RESID 38 (N): N 122.459 122.459 118.727 3.732 RESID 38 (N): HA 4.934 4.934 4.482 0.452 RESID 38 (N): C 174.192 174.192 175.301 -1.109 RESID 38 (N): CA 52.794 52.794 53.775 -0.981 RESID 38 (N): CB 40.087 40.087 38.205 1.882 RESID 38 (N): H 9.124 9.124 8.410 0.714 RESID 39 (I): N 119.708 119.708 124.456 -4.748 RESID 39 (I): HA 4.160 4.160 4.237 -0.077 RESID 39 (I): C 176.416 176.416 176.159 0.257 RESID 39 (I): CA 62.166 62.166 61.222 0.944 RESID 39 (I): CB 38.218 38.218 39.015 -0.797 RESID 39 (I): H 7.252 7.252 8.050 -0.798 RESID 40 (K): N 128.321 128.321 126.951 1.370 RESID 40 (K): HA 4.403 4.403 4.737 -0.334 RESID 40 (K): C 173.755 173.755 174.941 -1.186 RESID 40 (K): CA 55.056 55.056 55.249 -0.193 RESID 40 (K): CB 36.010 36.010 34.569 1.441 RESID 40 (K): H 8.760 8.760 8.265 0.495 RESID 41 (V): N 121.679 121.679 123.173 -1.494 RESID 41 (V): HA 4.760 4.760 4.984 -0.224 RESID 41 (V): C 175.405 175.405 175.327 0.078 RESID 41 (V): CA 60.873 60.873 61.057 -0.184 RESID 41 (V): CB 33.886 33.886 33.612 0.274 RESID 41 (V): H 7.902 7.902 8.511 -0.609 RESID 42 (F): N 126.800 126.800 128.108 -1.308 RESID 42 (F): HA 4.869 4.869 5.065 -0.196 RESID 42 (F): C 172.340 172.340 173.516 -1.176 RESID 42 (F): CA 56.090 56.090 56.666 -0.576 RESID 42 (F): CB 41.990 41.990 43.074 -1.084 RESID 42 (F): H 9.352 9.352 9.007 0.345 RESID 43 (W): N 119.314 119.314 124.882 -5.568 RESID 43 (W): HA 5.735 5.735 5.342 0.393 RESID 43 (W): C 177.393 177.393 173.998 3.395 RESID 43 (W): CA 55.896 55.896 55.439 0.457 RESID 43 (W): CB 32.055 32.055 32.968 -0.913 RESID 43 (W): H 8.847 8.847 8.102 0.745 RESID 44 (Q): N 118.782 118.782 121.130 -2.348 RESID 44 (Q): HA 5.004 5.004 4.568 0.436 RESID 44 (Q): C 175.035 175.035 173.946 1.089 RESID 44 (Q): CA 54.163 54.163 54.511 -0.348 RESID 44 (Q): CB 33.065 33.065 32.821 0.244 RESID 44 (Q): H 9.376 9.376 8.204 1.172 RESID 45 (V): N 121.659 121.659 126.985 -5.326 RESID 45 (V): HA 4.406 4.406 4.621 -0.215 RESID 45 (V): C 176.921 176.921 175.325 1.596 RESID 45 (V): CA 61.827 61.827 60.394 1.433 RESID 45 (V): CB 34.260 34.260 33.461 0.799 RESID 45 (V): H 8.796 8.796 8.661 0.135 RESID 46 (N): N 128.796 128.796 125.201 3.595 RESID 46 (N): HA 4.383 4.383 4.321 0.062 RESID 46 (N): C 175.523 175.523 175.754 -0.231 RESID 46 (N): CA 54.279 54.279 54.203 0.076 RESID 46 (N): CB 37.485 37.485 37.087 0.397 RESID 46 (N): H 9.628 9.628 9.259 0.369 RESID 47 (G): N 102.032 102.032 103.017 -0.985 RESID 47 (G): C 173.519 173.519 174.129 -0.610 RESID 47 (G): CA 45.473 45.473 45.280 0.193 RESID 47 (G): H 8.820 8.820 8.558 0.262 RESID 48 (V): N 120.265 120.265 118.741 1.524 RESID 48 (V): HA 4.255 4.255 4.554 -0.299 RESID 48 (V): C 175.691 175.691 175.039 0.652 RESID 48 (V): CA 61.080 61.080 59.397 1.683 RESID 48 (V): CB 34.420 34.420 33.296 1.124 RESID 48 (V): H 7.529 7.529 7.553 -0.024 RESID 49 (E): N 128.059 128.059 125.666 2.393 RESID 49 (E): HA 4.737 4.737 4.263 0.474 RESID 49 (E): C 175.927 175.927 176.605 -0.678 RESID 49 (E): CA 57.835 57.835 57.609 0.225 RESID 49 (E): CB 29.551 29.551 29.879 -0.328 RESID 49 (E): H 8.851 8.851 8.707 0.144 RESID 50 (R): N 128.391 128.391 123.692 4.699 RESID 50 (R): CA 54.280 54.280 55.516 -1.236 RESID 50 (R): CB 32.304 32.304 31.099 1.206 RESID 50 (R): H 8.704 8.704 8.337 0.367 RESID 51 (K): N 124.441 124.441 120.884 3.557 RESID 51 (K): HA 4.529 4.529 4.294 0.235 RESID 51 (K): CA 56.868 56.868 55.851 1.017 RESID 51 (K): CB 34.604 34.604 32.807 1.797 RESID 51 (K): H 8.772 8.772 8.395 0.377 RESID 52 (K): N 122.374 122.374 119.190 3.184 RESID 52 (K): HA 4.197 4.197 3.962 0.235 RESID 52 (K): C 176.921 176.921 177.340 -0.419 RESID 52 (K): CA 57.479 57.479 57.692 -0.213 RESID 52 (K): CB 33.042 33.042 32.510 0.532 RESID 52 (K): H 7.752 7.752 8.357 -0.605 RESID 53 (G): N 112.970 112.970 107.752 5.218 RESID 53 (G): C 173.872 173.872 173.343 0.529 RESID 53 (G): CA 45.656 45.656 44.684 0.972 RESID 53 (G): H 8.832 8.832 8.244 0.588 RESID 54 (V): N 120.474 120.474 122.633 -2.159 RESID 54 (V): HA 4.483 4.483 3.983 0.500 RESID 54 (V): C 176.870 176.870 174.715 2.155 RESID 54 (V): CA 62.101 62.101 62.903 -0.802 RESID 54 (V): CB 33.587 33.587 31.651 1.936 RESID 54 (V): H 7.004 7.004 7.608 -0.604 RESID 55 (E): N 129.276 129.276 129.018 0.258 RESID 55 (E): HA 4.717 4.717 4.837 -0.120 RESID 55 (E): C 175.068 175.068 174.989 0.079 RESID 55 (E): CA 55.831 55.831 53.969 1.862 RESID 55 (E): CB 32.917 32.917 33.915 -0.998 RESID 55 (E): H 9.091 9.091 8.977 0.114 RESID 56 (T): N 126.675 126.675 114.127 12.548 RESID 56 (T): HA 4.881 4.881 5.104 -0.223 RESID 56 (T): CA 62.268 62.268 60.387 1.881 RESID 56 (T): CB 69.679 69.679 70.419 -0.740 RESID 56 (T): H 9.162 9.162 8.429 0.733 RESID 57 (Q): N 127.368 127.368 124.129 3.239 RESID 57 (Q): HA 4.389 4.389 4.502 -0.113 RESID 57 (Q): C 175.254 175.254 176.147 -0.893 RESID 57 (Q): CA 55.285 55.285 55.362 -0.077 RESID 57 (Q): CB 30.505 30.505 30.037 0.468 RESID 57 (Q): H 8.638 8.638 8.898 -0.260 RESID 58 (N): N 118.031 118.031 119.324 -1.293 RESID 58 (N): HA 4.840 4.840 4.758 0.082 RESID 58 (N): CA 52.081 52.081 52.047 0.034 RESID 58 (N): CB 37.293 37.293 38.099 -0.806 RESID 58 (N): H 8.398 8.398 8.573 -0.175 RESID 59 (P): HA 4.615 4.615 4.458 0.157 RESID 59 (P): CA 63.453 63.453 63.037 0.416 RESID 59 (P): CB 32.262 32.262 32.074 0.188 RESID 60 (E): N 122.445 122.445 122.608 -0.163 RESID 60 (E): HA 4.638 4.638 4.617 0.021 RESID 60 (E): C 175.574 175.574 174.867 0.707 RESID 60 (E): CA 54.797 54.797 54.440 0.357 RESID 60 (E): CB 32.614 32.614 32.776 -0.162 RESID 60 (E): H 8.704 8.704 8.491 0.213 RESID 61 (W): N 125.833 125.833 124.665 1.168 RESID 61 (W): HA 5.060 5.060 5.381 -0.321 RESID 61 (W): C 176.651 176.651 176.546 0.105 RESID 61 (W): CA 57.163 57.163 56.056 1.107 RESID 61 (W): CB 30.886 30.886 32.305 -1.419 RESID 61 (W): H 8.817 8.817 8.585 0.232 RESID 62 (S): N 120.682 120.682 120.289 0.393 RESID 62 (S): HA 4.424 4.424 4.823 -0.399 RESID 62 (S): C 174.614 174.614 174.653 -0.039 RESID 62 (S): CA 57.422 57.422 57.420 0.002 RESID 62 (S): CB 64.113 64.113 63.955 0.158 RESID 62 (S): H 8.551 8.551 8.973 -0.422 RESID 63 (G): N 112.655 112.655 116.313 -3.658 RESID 63 (G): CA 46.488 46.488 46.860 -0.372 RESID 63 (G): H 6.895 6.895 8.820 -1.925 RESID 64 (S): HA 4.347 4.347 4.830 -0.483 RESID 64 (S): CA 59.027 59.027 58.132 0.895 RESID 64 (S): CB 63.975 63.975 63.995 -0.020 RESID 65 (K): N 120.463 120.463 122.022 -1.559 RESID 65 (K): HA 4.483 4.483 4.701 -0.218 RESID 65 (K): C 174.816 174.816 175.332 -0.516 RESID 65 (K): CA 54.862 54.862 54.322 0.540 RESID 65 (K): CB 35.788 35.788 34.419 1.369 RESID 65 (K): H 7.441 7.441 8.174 -0.733 RESID 66 (S): N 117.984 117.984 115.608 2.376 RESID 66 (S): HA 4.999 4.999 5.090 -0.091 RESID 66 (S): C 172.205 172.205 173.683 -1.478 RESID 66 (S): CA 57.739 57.739 56.775 0.964 RESID 66 (S): CB 64.876 64.876 65.857 -0.981 RESID 66 (S): H 8.522 8.522 8.725 -0.202 RESID 67 (T): N 115.663 115.663 119.344 -3.681 RESID 67 (T): HA 5.608 5.608 4.751 0.857 RESID 67 (T): C 175.102 175.102 173.036 2.066 RESID 67 (T): CA 60.739 60.739 61.882 -1.143 RESID 67 (T): CB 72.013 72.013 70.726 1.287 RESID 67 (T): H 8.354 8.354 8.811 -0.457 RESID 68 (I): N 127.394 127.394 129.263 -1.869 RESID 68 (I): HA 4.303 4.303 4.411 -0.108 RESID 68 (I): C 173.519 173.519 174.123 -0.604 RESID 68 (I): CA 61.276 61.276 59.246 2.030 RESID 68 (I): CB 43.127 43.127 41.405 1.722 RESID 68 (I): H 9.529 9.529 8.797 0.732 RESID 69 (V): N 125.903 125.903 128.312 -2.409 RESID 69 (V): HA 4.857 4.857 4.302 0.555 RESID 69 (V): C 174.917 174.917 174.888 0.029 RESID 69 (V): CA 61.241 61.241 61.803 -0.562 RESID 69 (V): CB 34.136 34.136 33.161 0.975 RESID 69 (V): H 7.253 7.253 8.651 -1.398 RESID 70 (S): N 121.681 121.681 123.511 -1.830 RESID 70 (S): HA 5.397 5.397 5.527 -0.130 RESID 70 (S): C 173.047 173.047 173.414 -0.367 RESID 70 (S): CA 56.407 56.407 56.169 0.238 RESID 70 (S): CB 64.832 64.832 64.821 0.011 RESID 70 (S): H 9.302 9.302 9.329 -0.027 RESID 71 (K): N 127.421 127.421 127.950 -0.529 RESID 71 (K): HA 5.360 5.360 4.894 0.466 RESID 71 (K): C 173.603 173.603 174.467 -0.864 RESID 71 (K): CA 54.771 54.771 54.956 -0.186 RESID 71 (K): CB 36.108 36.108 35.270 0.838 RESID 71 (K): H 9.029 9.029 8.903 0.126 RESID 72 (L): N 124.252 124.252 123.296 0.956 RESID 72 (L): HA 4.282 4.282 4.850 -0.568 RESID 72 (L): C 174.075 174.075 175.404 -1.329 RESID 72 (L): CA 53.000 53.000 52.403 0.597 RESID 72 (L): CB 41.516 41.516 44.096 -2.580 RESID 72 (L): H 8.407 8.407 8.909 -0.502 RESID 73 (K): N 128.141 128.141 128.532 -0.391 RESID 73 (K): HA 4.778 4.778 4.300 0.478 RESID 73 (K): C 176.331 176.331 174.659 1.672 RESID 73 (K): CA 55.250 55.250 55.304 -0.054 RESID 73 (K): CB 33.333 33.333 32.081 1.252 RESID 73 (K): H 8.090 8.090 8.607 -0.517 RESID 74 (V): N 121.453 121.453 118.390 3.063 RESID 74 (V): HA 4.632 4.632 4.522 0.110 RESID 74 (V): C 175.590 175.590 174.751 0.839 RESID 74 (V): CA 58.455 58.455 59.561 -1.106 RESID 74 (V): CB 35.744 35.744 35.083 0.661 RESID 74 (V): H 8.730 8.730 7.687 1.043 RESID 75 (M): N 119.151 119.151 120.326 -1.175 RESID 75 (M): HA 4.560 4.560 4.613 -0.053 RESID 75 (M): CA 55.753 55.753 55.559 0.194 RESID 75 (M): CB 32.563 32.563 32.860 -0.297 RESID 75 (M): H 8.724 8.724 8.898 -0.174 RESID 76 (A): N 127.351 127.351 128.898 -1.547 RESID 76 (A): HA 3.742 3.742 4.018 -0.276 RESID 76 (A): C 178.487 178.487 179.444 -0.957 RESID 76 (A): CA 55.953 55.953 55.756 0.197 RESID 76 (A): CB 17.994 17.994 18.111 -0.117 RESID 76 (A): H 8.460 8.460 8.948 -0.488 RESID 77 (S): N 110.202 110.202 113.391 -3.189 RESID 77 (S): HA 4.149 4.149 4.119 0.030 RESID 77 (S): C 176.550 176.550 176.605 -0.055 RESID 77 (S): CA 60.894 60.894 62.067 -1.173 RESID 77 (S): CB 61.996 61.996 62.538 -0.542 RESID 77 (S): H 8.460 8.460 8.580 -0.120 RESID 78 (E): N 124.828 124.828 123.414 1.414 RESID 78 (E): HA 4.150 4.150 4.123 0.027 RESID 78 (E): C 179.599 179.599 177.776 1.823 RESID 78 (E): CA 59.118 59.118 59.127 -0.009 RESID 78 (E): CB 31.372 31.372 29.460 1.911 RESID 78 (E): H 7.336 7.336 7.645 -0.309 RESID 79 (W): N 123.252 123.252 120.899 2.353 RESID 79 (W): HA 4.634 4.634 4.496 0.138 RESID 79 (W): CA 60.794 60.794 59.561 1.233 RESID 79 (W): CB 29.468 29.468 29.565 -0.097 RESID 79 (W): H 7.469 7.469 8.274 -0.805 RESID 80 (D): N 116.114 116.114 118.011 -1.897 RESID 80 (D): HA 4.293 4.293 4.086 0.207 RESID 80 (D): C 177.174 177.174 176.732 0.442 RESID 80 (D): CA 56.607 56.607 56.035 0.571 RESID 80 (D): CB 41.334 41.334 40.266 1.068 RESID 80 (D): H 8.816 8.816 8.401 0.415 RESID 81 (S): N 112.692 112.692 112.321 0.371 RESID 81 (S): HA 4.338 4.338 4.334 0.004 RESID 81 (S): C 175.203 175.203 175.459 -0.256 RESID 81 (S): CA 59.645 59.645 58.508 1.137 RESID 81 (S): CB 64.055 64.055 63.685 0.370 RESID 81 (S): H 7.393 7.393 7.553 -0.160 RESID 82 (G): N 108.811 108.811 109.981 -1.170 RESID 82 (G): C 173.687 173.687 174.753 -1.066 RESID 82 (G): CA 46.220 46.220 45.420 0.800 RESID 82 (G): H 7.587 7.587 7.562 0.025 RESID 83 (T): N 116.253 116.253 115.929 0.324 RESID 83 (T): HA 3.668 3.668 4.071 -0.403 RESID 83 (T): C 170.908 170.908 174.876 -3.968 RESID 83 (T): CA 63.674 63.674 64.620 -0.945 RESID 83 (T): CB 70.037 70.037 69.581 0.456 RESID 83 (T): H 6.788 6.788 7.377 -0.589 RESID 84 (E): N 124.967 124.967 125.796 -0.829 RESID 84 (E): HA 4.677 4.677 4.289 0.388 RESID 84 (E): C 174.462 174.462 175.347 -0.885 RESID 84 (E): CA 55.508 55.508 57.130 -1.622 RESID 84 (E): CB 32.044 32.044 30.268 1.776 RESID 84 (E): H 8.006 8.006 8.636 -0.630 RESID 85 (Y): N 127.327 127.327 123.971 3.356 RESID 85 (Y): HA 4.949 4.949 5.117 -0.168 RESID 85 (Y): C 174.563 174.563 174.433 0.130 RESID 85 (Y): CA 58.449 58.449 57.263 1.186 RESID 85 (Y): CB 41.291 41.291 40.864 0.427 RESID 85 (Y): H 8.993 8.993 8.220 0.773 RESID 86 (V): N 121.985 121.985 122.361 -0.376 RESID 86 (V): HA 4.884 4.884 4.668 0.216 RESID 86 (V): C 173.822 173.822 173.781 0.041 RESID 86 (V): CA 60.701 60.701 60.146 0.555 RESID 86 (V): CB 35.536 35.536 34.601 0.935 RESID 86 (V): H 8.873 8.873 8.291 0.582 RESID 87 (C): N 127.376 127.376 126.684 0.692 RESID 87 (C): HA 3.909 3.909 4.416 -0.507 RESID 87 (C): C 171.211 171.211 172.884 -1.673 RESID 87 (C): CA 52.879 52.879 55.991 -3.112 RESID 87 (C): CB 44.008 44.008 28.419 15.589 RESID 87 (C): H 8.312 8.312 8.815 -0.503 RESID 88 (L): N 127.118 127.118 128.376 -1.258 RESID 88 (L): HA 4.946 4.946 5.694 -0.748 RESID 88 (L): C 173.957 173.957 175.410 -1.453 RESID 88 (L): CA 54.504 54.504 52.673 1.831 RESID 88 (L): CB 45.537 45.537 46.789 -1.252 RESID 88 (L): H 8.837 8.837 8.949 -0.112 RESID 89 (V): N 120.421 120.421 122.845 -2.424 RESID 89 (V): HA 4.864 4.864 4.805 0.059 RESID 89 (V): C 174.580 174.580 174.902 -0.322 RESID 89 (V): CA 60.421 60.421 60.560 -0.139 RESID 89 (V): CB 34.505 34.505 34.441 0.063 RESID 89 (V): H 8.687 8.687 8.867 -0.180 RESID 90 (E): N 122.482 122.482 127.406 -4.924 RESID 90 (E): HA 4.823 4.823 4.737 0.086 RESID 90 (E): C 174.664 174.664 173.872 0.792 RESID 90 (E): CA 54.202 54.202 54.849 -0.647 RESID 90 (E): CB 34.685 34.685 33.196 1.489 RESID 90 (E): H 8.551 8.551 8.638 -0.087 RESID 91 (D): N 119.348 119.348 122.082 -2.734 RESID 91 (D): HA 4.744 4.744 4.824 -0.080 RESID 91 (D): C 176.921 176.921 176.204 0.717 RESID 91 (D): CA 54.603 54.603 53.286 1.317 RESID 91 (D): CB 47.558 47.558 43.247 4.311 RESID 91 (D): H 7.980 7.980 8.525 -0.545 RESID 92 (S): N 121.504 121.504 118.295 3.209 RESID 92 (S): HA 4.158 4.158 4.289 -0.131 RESID 92 (S): C 175.574 175.574 175.244 0.330 RESID 92 (S): CA 61.803 61.803 60.553 1.250 RESID 92 (S): CB 62.911 62.911 62.736 0.175 RESID 92 (S): H 7.973 7.973 8.904 -0.931 RESID 93 (E): N 121.008 121.008 119.065 1.943 RESID 93 (E): HA 4.289 4.289 4.384 -0.095 RESID 93 (E): C 176.517 176.517 176.471 0.046 RESID 93 (E): CA 56.610 56.610 55.877 0.733 RESID 93 (E): CB 29.975 29.975 30.519 -0.544 RESID 93 (E): H 9.782 9.782 8.415 1.367 RESID 94 (L): N 121.375 121.375 120.012 1.363 RESID 94 (L): HA 4.785 4.785 4.762 0.023 RESID 94 (L): CA 51.759 51.759 51.913 -0.154 RESID 94 (L): CB 42.854 42.854 41.391 1.463 RESID 94 (L): H 7.802 7.802 7.435 0.367 RESID 95 (P): HA 4.284 4.284 4.515 -0.231 RESID 95 (P): CA 64.807 64.807 63.790 1.017 RESID 95 (P): CB 32.300 32.300 32.177 0.123 RESID 96 (T): N 109.657 109.657 111.129 -1.472 RESID 96 (T): HA 4.499 4.499 4.695 -0.196 RESID 96 (T): CA 58.673 58.673 58.871 -0.198 RESID 96 (T): CB 70.994 70.994 70.849 0.145 RESID 96 (T): H 7.094 7.094 7.847 -0.753 RESID 97 (P): HA 4.746 4.746 4.582 0.164 RESID 97 (P): CA 63.294 63.294 62.637 0.657 RESID 97 (P): CB 32.969 32.969 32.622 0.347 RESID 98 (V): N 122.997 122.997 123.220 -0.223 RESID 98 (V): HA 4.208 4.208 4.190 0.018 RESID 98 (V): C 173.923 173.923 175.237 -1.314 RESID 98 (V): CA 61.972 61.972 62.097 -0.125 RESID 98 (V): CB 33.468 33.468 31.433 2.035 RESID 98 (V): H 8.358 8.358 8.686 -0.328 RESID 99 (K): N 122.194 122.194 127.148 -4.954 RESID 99 (K): HA 5.482 5.482 5.171 0.311 RESID 99 (K): C 174.984 174.984 175.248 -0.264 RESID 99 (K): CA 54.322 54.322 54.265 0.057 RESID 99 (K): CB 37.320 37.320 34.744 2.576 RESID 99 (K): H 8.340 8.340 8.276 0.064 RESID 100 (A): N 123.875 123.875 125.660 -1.785 RESID 100 (A): HA 4.638 4.638 4.519 0.119 RESID 100 (A): C 174.243 174.243 175.041 -0.798 RESID 100 (A): CA 51.392 51.392 51.592 -0.200 RESID 100 (A): CB 23.012 23.012 20.684 2.328 RESID 100 (A): H 8.600 8.600 8.664 -0.064 RESID 101 (S): N 114.189 114.189 118.255 -4.066 RESID 101 (S): HA 5.761 5.761 5.508 0.253 RESID 101 (S): C 173.519 173.519 174.024 -0.505 RESID 101 (S): CA 56.346 56.346 56.340 0.007 RESID 101 (S): CB 67.504 67.504 65.237 2.267 RESID 101 (S): H 8.367 8.367 8.440 -0.073 RESID 102 (I): N 121.742 121.742 123.972 -2.230 RESID 102 (I): HA 4.778 4.778 4.543 0.235 RESID 102 (I): C 170.824 170.824 173.771 -2.947 RESID 102 (I): CA 61.198 61.198 60.481 0.717 RESID 102 (I): CB 41.820 41.820 40.973 0.847 RESID 102 (I): H 9.317 9.317 8.988 0.329 RESID 103 (R): N 120.111 120.111 126.445 -6.334 RESID 103 (R): HA 4.581 4.581 4.665 -0.084 RESID 103 (R): C 174.411 174.411 174.853 -0.442 RESID 103 (R): CA 54.474 54.474 54.482 -0.008 RESID 103 (R): CB 34.589 34.589 32.814 1.775 RESID 103 (R): H 7.525 7.525 8.545 -1.020 RESID 104 (K): N 126.177 126.177 123.931 2.246 RESID 104 (K): HA 3.614 3.614 4.211 -0.597 RESID 104 (K): C 175.287 175.287 176.286 -0.999 RESID 104 (K): CA 58.288 58.288 55.620 2.668 RESID 104 (K): CB 32.169 32.169 32.890 -0.721 RESID 104 (K): H 9.077 9.077 8.132 0.945 N HA C CA CB H RESID 3 (R): ----- 0.047 ----- 0.258 2.338 ----- RESID 4 (Q): 3.200 0.041 -0.938 -0.257 -0.287 0.985 RESID 5 (T): -2.382 -0.312 0.718 0.524 0.563 -0.002 RESID 6 (D): -4.871 -0.078 -0.174 -0.476 -0.325 -0.113 RESID 7 (I): -6.957 -0.380 -1.255 0.475 0.419 -0.533 RESID 8 (S): -3.083 -0.125 0.328 -0.222 -0.303 -0.017 RESID 9 (V): -0.526 -0.199 -0.050 1.782 0.388 -0.079 RESID 10 (S): -4.573 -0.068 -1.244 0.353 0.935 -0.553 RESID 11 (L): -2.656 0.465 -0.411 -0.305 3.077 -0.370 RESID 12 (L): -3.513 -0.141 0.960 0.250 -0.299 -0.243 RESID 13 (K): -5.242 -0.530 ----- 1.274 -0.094 -0.285 RESID 15 (P): ----- -0.135 ----- 0.126 2.252 ----- RESID 16 (F): 3.566 -0.619 ----- 0.266 -1.824 -0.104 RESID 19 (I): ----- -0.285 ----- 4.676 -0.620 0.483 RESID 20 (W): -3.379 0.238 -1.100 -0.620 0.433 0.610 RESID 21 (T): 1.201 -0.082 ----- ----- 0.335 -0.169 RESID 23 (Q): 2.738 0.198 ----- 0.016 -0.445 -0.221 RESID 24 (T): 1.720 0.119 ----- -0.371 0.357 -0.408 RESID 25 (A): ----- -0.279 ----- 2.855 0.937 ----- RESID 26 (T): 0.946 ----- ----- ----- 0.505 0.540 RESID 27 (I): ----- -0.204 ----- 2.848 0.726 0.577 RESID 28 (V): 0.667 -0.099 -0.538 1.024 -0.961 -0.972 RESID 29 (C): -0.106 -0.045 -1.335 -2.946 15.317 0.285 RESID 30 (E): -3.072 -0.232 ----- 0.684 0.821 -0.003 RESID 31 (I): 5.736 0.060 0.388 1.196 0.756 0.158 RESID 32 (V): 1.432 0.471 1.529 0.809 1.203 -0.027 RESID 33 (Y): 2.624 -0.473 -1.678 1.170 0.885 0.218 RESID 34 (S): -3.810 -0.036 -0.300 0.454 1.350 -0.040 RESID 35 (D): -1.963 -0.067 0.297 1.095 -0.282 -0.127 RESID 36 (L): -1.178 0.116 0.383 1.140 0.188 -0.393 RESID 37 (E): -0.384 0.049 1.052 2.277 1.344 1.072 RESID 38 (N): 3.732 0.452 -1.109 -0.981 1.882 0.714 RESID 39 (I): -4.748 -0.077 0.257 0.944 -0.797 -0.798 RESID 40 (K): 1.370 -0.334 -1.186 -0.193 1.441 0.495 RESID 41 (V): -1.494 -0.224 0.078 -0.184 0.274 -0.609 RESID 42 (F): -1.308 -0.196 -1.176 -0.576 -1.084 0.345 RESID 43 (W): -5.568 0.393 3.395 0.457 -0.913 0.745 RESID 44 (Q): -2.348 0.436 1.089 -0.348 0.244 1.172 RESID 45 (V): -5.326 -0.215 1.596 1.433 0.799 0.135 RESID 46 (N): 3.595 0.062 -0.231 0.076 0.397 0.369 RESID 47 (G): -0.985 ----- -0.610 0.193 ----- 0.262 RESID 48 (V): 1.524 -0.299 0.652 1.683 1.124 -0.024 RESID 49 (E): 2.393 0.474 -0.678 0.225 -0.328 0.144 RESID 50 (R): 4.699 ----- ----- -1.236 1.206 0.367 RESID 51 (K): 3.557 0.235 ----- 1.017 1.797 0.377 RESID 52 (K): 3.184 0.235 -0.419 -0.213 0.532 -0.605 RESID 53 (G): 5.218 ----- 0.529 0.972 ----- 0.588 RESID 54 (V): -2.159 0.500 2.155 -0.802 1.936 -0.604 RESID 55 (E): 0.258 -0.120 0.079 1.862 -0.998 0.114 RESID 56 (T): 12.548 -0.223 ----- 1.881 -0.740 0.733 RESID 57 (Q): 3.239 -0.113 -0.893 -0.077 0.468 -0.260 RESID 58 (N): -1.293 0.082 ----- 0.034 -0.806 -0.175 RESID 59 (P): ----- 0.157 ----- 0.416 0.188 ----- RESID 60 (E): -0.163 0.021 0.707 0.357 -0.162 0.213 RESID 61 (W): 1.168 -0.321 0.105 1.107 -1.419 0.232 RESID 62 (S): 0.393 -0.399 -0.039 0.002 0.158 -0.422 RESID 63 (G): -3.658 ----- ----- -0.372 ----- -1.925 RESID 64 (S): ----- -0.483 ----- 0.895 -0.020 ----- RESID 65 (K): -1.559 -0.218 -0.516 0.540 1.369 -0.733 RESID 66 (S): 2.376 -0.091 -1.478 0.964 -0.981 -0.202 RESID 67 (T): -3.681 0.857 2.066 -1.143 1.287 -0.457 RESID 68 (I): -1.869 -0.108 -0.604 2.030 1.722 0.732 RESID 69 (V): -2.409 0.555 0.029 -0.562 0.975 -1.398 RESID 70 (S): -1.830 -0.130 -0.367 0.238 0.011 -0.027 RESID 71 (K): -0.529 0.466 -0.864 -0.186 0.838 0.126 RESID 72 (L): 0.956 -0.568 -1.329 0.597 -2.580 -0.502 RESID 73 (K): -0.391 0.478 1.672 -0.054 1.252 -0.517 RESID 74 (V): 3.063 0.110 0.839 -1.106 0.661 1.043 RESID 75 (M): -1.175 -0.053 ----- 0.194 -0.297 -0.174 RESID 76 (A): -1.547 -0.276 -0.957 0.197 -0.117 -0.488 RESID 77 (S): -3.189 0.030 -0.055 -1.173 -0.542 -0.120 RESID 78 (E): 1.414 0.027 1.823 -0.009 1.911 -0.309 RESID 79 (W): 2.353 0.138 ----- 1.233 -0.097 -0.805 RESID 80 (D): -1.897 0.207 0.442 0.571 1.068 0.415 RESID 81 (S): 0.371 0.004 -0.256 1.137 0.370 -0.160 RESID 82 (G): -1.170 ----- -1.066 0.800 ----- 0.025 RESID 83 (T): 0.324 -0.403 -3.968 -0.945 0.456 -0.589 RESID 84 (E): -0.829 0.388 -0.885 -1.622 1.776 -0.630 RESID 85 (Y): 3.356 -0.168 0.130 1.186 0.427 0.773 RESID 86 (V): -0.376 0.216 0.041 0.555 0.935 0.582 RESID 87 (C): 0.692 -0.507 -1.673 -3.112 15.589 -0.503 RESID 88 (L): -1.258 -0.748 -1.453 1.831 -1.252 -0.112 RESID 89 (V): -2.424 0.059 -0.322 -0.139 0.063 -0.180 RESID 90 (E): -4.924 0.086 0.792 -0.647 1.489 -0.087 RESID 91 (D): -2.734 -0.080 0.717 1.317 4.311 -0.545 RESID 92 (S): 3.209 -0.131 0.330 1.250 0.175 -0.931 RESID 93 (E): 1.943 -0.095 0.046 0.733 -0.544 1.367 RESID 94 (L): 1.363 0.023 ----- -0.154 1.463 0.367 RESID 95 (P): ----- -0.231 ----- 1.017 0.123 ----- RESID 96 (T): -1.472 -0.196 ----- -0.198 0.145 -0.753 RESID 97 (P): ----- 0.164 ----- 0.657 0.347 ----- RESID 98 (V): -0.223 0.018 -1.314 -0.125 2.035 -0.328 RESID 99 (K): -4.954 0.311 -0.264 0.057 2.576 0.064 RESID 100 (A): -1.785 0.119 -0.798 -0.200 2.328 -0.064 RESID 101 (S): -4.066 0.253 -0.505 0.007 2.267 -0.073 RESID 102 (I): -2.230 0.235 -2.947 0.717 0.847 0.329 RESID 103 (R): -6.334 -0.084 -0.442 -0.008 1.775 -1.020 RESID 104 (K): 2.246 -0.597 -0.999 2.668 -0.721 0.945 DATA CS_STAT_INFO N RMS: 3.181 ppm Count: 89 Average Difference: 0.418 +/- 3.171 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 102 Average Difference: 0.014 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 1.153 ppm Count: 73 Average Difference: 0.181 +/- 1.147 ppm DATA CS_STAT_INFO CA RMS: 1.179 ppm Count: 97 Average Difference: -0.379 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 2.559 ppm Count: 94 Average Difference: -0.833 +/- 2.433 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 91 Average Difference: 0.034 +/- 0.575 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.533 43.533 45.311 -1.778 RESID 3 (R): HA 4.368 4.368 4.138 0.230 RESID 3 (R): CA 56.394 56.394 56.123 0.271 RESID 3 (R): CB 31.358 31.358 29.173 2.185 RESID 4 (Q): N 122.771 122.771 120.368 2.403 RESID 4 (Q): HA 4.393 4.393 4.119 0.274 RESID 4 (Q): C 175.843 175.843 176.171 -0.328 RESID 4 (Q): CA 56.155 56.155 56.438 -0.283 RESID 4 (Q): CB 29.413 29.413 29.018 0.395 RESID 4 (Q): H 8.899 8.899 8.193 0.706 RESID 5 (T): N 115.866 115.866 122.342 -6.476 RESID 5 (T): HA 4.276 4.276 4.355 -0.079 RESID 5 (T): C 173.957 173.957 174.008 -0.051 RESID 5 (T): CA 62.295 62.295 61.325 0.970 RESID 5 (T): CB 69.957 69.957 68.655 1.302 RESID 5 (T): H 8.063 8.063 8.364 -0.301 RESID 6 (D): N 124.653 124.653 129.007 -4.354 RESID 6 (D): HA 4.750 4.750 4.777 -0.027 RESID 6 (D): C 174.159 174.159 174.602 -0.443 RESID 6 (D): CA 54.022 54.022 53.196 0.826 RESID 6 (D): CB 41.741 41.741 41.662 0.079 RESID 6 (D): H 8.499 8.499 8.117 0.382 RESID 7 (I): N 119.741 119.741 124.297 -4.556 RESID 7 (I): HA 4.992 4.992 4.895 0.097 RESID 7 (I): C 173.334 173.334 174.300 -0.966 RESID 7 (I): CA 60.213 60.213 60.332 -0.119 RESID 7 (I): CB 40.206 40.206 40.315 -0.109 RESID 7 (I): H 7.799 7.799 8.141 -0.342 RESID 8 (S): N 121.920 121.920 126.586 -4.666 RESID 8 (S): HA 4.694 4.694 4.815 -0.121 RESID 8 (S): C 172.508 172.508 172.676 -0.168 RESID 8 (S): CA 56.801 56.801 57.593 -0.792 RESID 8 (S): CB 65.356 65.356 64.581 0.775 RESID 8 (S): H 8.850 8.850 9.133 -0.283 RESID 9 (V): N 125.845 125.845 127.605 -1.760 RESID 9 (V): HA 4.609 4.609 4.478 0.131 RESID 9 (V): C 174.647 174.647 175.484 -0.837 RESID 9 (V): CA 61.730 61.730 61.799 -0.069 RESID 9 (V): CB 34.372 34.372 32.714 1.658 RESID 9 (V): H 8.452 8.452 8.648 -0.196 RESID 10 (S): N 121.312 121.312 124.504 -3.192 RESID 10 (S): HA 4.725 4.725 4.824 -0.099 RESID 10 (S): C 171.784 171.784 172.620 -0.836 RESID 10 (S): CA 57.060 57.060 56.699 0.361 RESID 10 (S): CB 65.764 65.764 65.692 0.072 RESID 10 (S): H 8.624 8.624 9.016 -0.392 RESID 11 (L): N 124.101 124.101 125.321 -1.220 RESID 11 (L): HA 5.475 5.475 4.843 0.632 RESID 11 (L): C 175.894 175.894 176.228 -0.334 RESID 11 (L): CA 53.556 53.556 54.151 -0.595 RESID 11 (L): CB 46.405 46.405 43.825 2.580 RESID 11 (L): H 8.443 8.443 8.704 -0.261 RESID 12 (L): N 124.363 124.363 126.359 -1.996 RESID 12 (L): HA 4.579 4.579 4.752 -0.173 RESID 12 (L): C 175.708 175.708 175.047 0.661 RESID 12 (L): CA 53.664 53.664 53.073 0.591 RESID 12 (L): CB 43.727 43.727 44.212 -0.484 RESID 12 (L): H 8.977 8.977 9.387 -0.410 RESID 13 (K): N 121.228 121.228 125.895 -4.667 RESID 13 (K): HA 4.016 4.016 4.293 -0.277 RESID 13 (K): CA 54.332 54.332 54.635 -0.302 RESID 13 (K): CB 31.787 31.787 31.371 0.416 RESID 13 (K): H 8.151 8.151 8.415 -0.264 RESID 15 (P): HA 4.423 4.423 4.521 -0.098 RESID 15 (P): CA 62.405 62.405 62.719 -0.314 RESID 15 (P): CB 31.948 31.948 30.585 1.363 RESID 16 (F): N 123.773 123.773 124.253 -0.480 RESID 16 (F): HA 4.067 4.067 4.182 -0.115 RESID 16 (F): CA 60.874 60.874 60.398 0.476 RESID 16 (F): CB 39.063 39.063 39.762 -0.699 RESID 16 (F): H 8.348 8.348 7.926 0.422 RESID 19 (I): HA 3.764 3.764 3.990 -0.226 RESID 19 (I): CA 64.709 64.709 60.529 4.180 RESID 19 (I): CB 38.630 38.630 38.113 0.517 RESID 19 (I): H 8.268 8.268 7.546 0.722 RESID 20 (W): N 119.035 119.035 121.528 -2.493 RESID 20 (W): HA 4.942 4.942 4.857 0.085 RESID 20 (W): C 173.974 173.974 175.428 -1.454 RESID 20 (W): CA 55.508 55.508 55.740 -0.232 RESID 20 (W): CB 29.892 29.892 30.479 -0.587 RESID 20 (W): H 8.275 8.275 7.539 0.736 RESID 21 (T): N 122.056 122.056 121.442 0.614 RESID 21 (T): HA 4.585 4.585 4.744 -0.159 RESID 21 (T): CB 70.303 70.303 69.398 0.905 RESID 21 (T): H 8.470 8.470 8.670 -0.200 RESID 23 (Q): N 123.024 123.024 120.965 2.059 RESID 23 (Q): HA 4.149 4.149 4.237 -0.088 RESID 23 (Q): CA 58.179 58.179 56.133 2.046 RESID 23 (Q): CB 26.860 26.860 29.167 -2.307 RESID 23 (Q): H 8.638 8.638 8.472 0.166 RESID 24 (T): N 110.779 110.779 117.216 -6.437 RESID 24 (T): HA 4.785 4.785 4.410 0.375 RESID 24 (T): CA 60.278 60.278 62.330 -2.052 RESID 24 (T): CB 72.143 72.143 69.623 2.520 RESID 24 (T): H 7.402 7.402 8.328 -0.926 RESID 25 (A): HA 4.093 4.093 4.709 -0.616 RESID 25 (A): CA 53.882 53.882 52.045 1.837 RESID 25 (A): CB 19.459 19.459 21.244 -1.785 RESID 26 (T): N 116.103 116.103 113.626 2.477 RESID 26 (T): CB 69.894 69.894 70.139 -0.245 RESID 26 (T): H 7.874 7.874 7.402 0.472 RESID 27 (I): HA 3.717 3.717 4.213 -0.496 RESID 27 (I): CA 60.996 60.996 59.508 1.488 RESID 27 (I): CB 39.127 39.127 41.410 -2.284 RESID 27 (I): H 8.853 8.853 8.616 0.237 RESID 28 (V): N 125.545 125.545 122.164 3.381 RESID 28 (V): HA 4.651 4.651 5.022 -0.371 RESID 28 (V): C 173.536 173.536 174.116 -0.580 RESID 28 (V): CA 62.257 62.257 60.264 1.993 RESID 28 (V): CB 34.186 34.186 35.385 -1.199 RESID 28 (V): H 7.502 7.502 8.651 -1.149 RESID 29 (C): N 128.977 128.977 128.194 0.783 RESID 29 (C): HA 5.182 5.182 5.054 0.128 RESID 29 (C): C 172.070 172.070 173.211 -1.141 RESID 29 (C): CA 53.381 53.381 56.729 -3.348 RESID 29 (C): CB 43.709 43.709 28.485 15.224 RESID 29 (C): H 9.907 9.907 9.674 0.233 RESID 30 (E): N 126.688 126.688 130.221 -3.533 RESID 30 (E): HA 4.852 4.852 5.231 -0.379 RESID 30 (E): CA 55.742 55.742 54.722 1.020 RESID 30 (E): CB 32.387 32.387 32.105 0.282 RESID 30 (E): H 9.217 9.217 9.348 -0.131 RESID 31 (I): N 130.021 130.021 124.252 5.769 RESID 31 (I): HA 4.944 4.944 5.245 -0.301 RESID 31 (I): C 174.580 174.580 173.383 1.197 RESID 31 (I): CA 60.795 60.795 58.305 2.490 RESID 31 (I): CB 40.658 40.658 39.783 0.875 RESID 31 (I): H 9.119 9.119 9.177 -0.058 RESID 32 (V): N 127.671 127.671 125.189 2.482 RESID 32 (V): HA 5.224 5.224 4.503 0.721 RESID 32 (V): C 176.331 176.331 174.804 1.527 RESID 32 (V): CA 61.204 61.204 59.811 1.393 RESID 32 (V): CB 34.236 34.236 33.184 1.052 RESID 32 (V): H 8.723 8.723 8.687 0.036 RESID 33 (Y): N 125.563 125.563 122.169 3.394 RESID 33 (Y): HA 5.385 5.385 5.474 -0.089 RESID 33 (Y): C 172.424 172.424 173.874 -1.450 RESID 33 (Y): CA 56.468 56.468 54.949 1.519 RESID 33 (Y): CB 41.612 41.612 40.785 0.827 RESID 33 (Y): H 9.114 9.114 8.735 0.380 RESID 34 (S): N 111.556 111.556 115.681 -4.125 RESID 34 (S): HA 4.749 4.749 4.714 0.035 RESID 34 (S): C 174.108 174.108 174.397 -0.289 RESID 34 (S): CA 57.900 57.900 57.215 0.685 RESID 34 (S): CB 65.956 65.956 64.686 1.270 RESID 34 (S): H 8.342 8.342 8.723 -0.381 RESID 35 (D): N 118.304 118.304 122.022 -3.718 RESID 35 (D): HA 4.365 4.365 4.439 -0.074 RESID 35 (D): C 175.018 175.018 174.535 0.483 RESID 35 (D): CA 56.801 56.801 55.813 0.988 RESID 35 (D): CB 40.357 40.357 40.741 -0.384 RESID 35 (D): H 8.672 8.672 8.764 -0.092 RESID 36 (L): N 117.764 117.764 118.463 -0.699 RESID 36 (L): HA 4.524 4.524 4.463 0.061 RESID 36 (L): C 177.157 177.157 175.840 1.317 RESID 36 (L): CA 55.171 55.171 54.425 0.746 RESID 36 (L): CB 43.283 43.283 43.078 0.205 RESID 36 (L): H 7.357 7.357 7.639 -0.282 RESID 37 (E): N 120.855 120.855 121.692 -0.837 RESID 37 (E): HA 4.462 4.462 4.433 0.029 RESID 37 (E): C 176.584 176.584 174.764 1.820 RESID 37 (E): CA 57.020 57.020 55.938 1.082 RESID 37 (E): CB 32.512 32.512 30.430 2.083 RESID 37 (E): H 9.557 9.557 8.553 1.004 RESID 38 (N): N 122.459 122.459 123.093 -0.634 RESID 38 (N): HA 4.934 4.934 4.953 -0.019 RESID 38 (N): C 174.192 174.192 173.003 1.189 RESID 38 (N): CA 52.794 52.794 52.862 -0.068 RESID 38 (N): CB 40.087 40.087 41.963 -1.876 RESID 38 (N): H 9.124 9.124 9.710 -0.586 RESID 39 (I): N 119.708 119.708 123.427 -3.719 RESID 39 (I): HA 4.160 4.160 5.023 -0.863 RESID 39 (I): C 176.416 176.416 175.584 0.832 RESID 39 (I): CA 62.166 62.166 59.055 3.111 RESID 39 (I): CB 38.218 38.218 38.319 -0.101 RESID 39 (I): H 7.252 7.252 8.428 -1.176 RESID 40 (K): N 128.321 128.321 129.521 -1.200 RESID 40 (K): HA 4.403 4.403 4.758 -0.355 RESID 40 (K): C 173.755 173.755 174.402 -0.647 RESID 40 (K): CA 55.056 55.056 54.766 0.290 RESID 40 (K): CB 36.010 36.010 34.080 1.930 RESID 40 (K): H 8.760 8.760 8.672 0.088 RESID 41 (V): N 121.679 121.679 126.773 -5.094 RESID 41 (V): HA 4.760 4.760 4.961 -0.201 RESID 41 (V): C 175.405 175.405 175.310 0.095 RESID 41 (V): CA 60.873 60.873 61.447 -0.573 RESID 41 (V): CB 33.886 33.886 33.689 0.197 RESID 41 (V): H 7.902 7.902 8.508 -0.606 RESID 42 (F): N 126.800 126.800 126.149 0.651 RESID 42 (F): HA 4.869 4.869 4.998 -0.129 RESID 42 (F): C 172.340 172.340 173.757 -1.417 RESID 42 (F): CA 56.090 56.090 56.694 -0.604 RESID 42 (F): CB 41.990 41.990 43.465 -1.475 RESID 42 (F): H 9.352 9.352 9.254 0.098 RESID 43 (W): N 119.314 119.314 124.545 -5.231 RESID 43 (W): HA 5.735 5.735 5.343 0.392 RESID 43 (W): C 177.393 177.393 174.049 3.344 RESID 43 (W): CA 55.896 55.896 55.403 0.493 RESID 43 (W): CB 32.055 32.055 33.259 -1.204 RESID 43 (W): H 8.847 8.847 8.040 0.807 RESID 44 (Q): N 118.782 118.782 119.456 -0.674 RESID 44 (Q): HA 5.004 5.004 4.798 0.206 RESID 44 (Q): C 175.035 175.035 174.296 0.739 RESID 44 (Q): CA 54.163 54.163 54.244 -0.081 RESID 44 (Q): CB 33.065 33.065 32.312 0.753 RESID 44 (Q): H 9.376 9.376 8.913 0.463 RESID 45 (V): N 121.659 121.659 124.825 -3.166 RESID 45 (V): HA 4.406 4.406 4.653 -0.247 RESID 45 (V): C 176.921 176.921 176.052 0.869 RESID 45 (V): CA 61.827 61.827 59.538 2.288 RESID 45 (V): CB 34.260 34.260 30.613 3.647 RESID 45 (V): H 8.796 8.796 8.854 -0.058 RESID 46 (N): N 128.796 128.796 128.971 -0.175 RESID 46 (N): HA 4.383 4.383 4.342 0.041 RESID 46 (N): C 175.523 175.523 175.352 0.171 RESID 46 (N): CA 54.279 54.279 54.233 0.045 RESID 46 (N): CB 37.485 37.485 37.280 0.205 RESID 46 (N): H 9.628 9.628 8.898 0.730 RESID 47 (G): N 102.032 102.032 102.297 -0.265 RESID 47 (G): C 173.519 173.519 174.410 -0.891 RESID 47 (G): CA 45.473 45.473 45.313 0.160 RESID 47 (G): H 8.820 8.820 8.479 0.341 RESID 48 (V): N 120.265 120.265 122.596 -2.331 RESID 48 (V): HA 4.255 4.255 4.338 -0.083 RESID 48 (V): C 175.691 175.691 174.827 0.864 RESID 48 (V): CA 61.080 61.080 60.224 0.856 RESID 48 (V): CB 34.420 34.420 34.087 0.333 RESID 48 (V): H 7.529 7.529 7.449 0.080 RESID 49 (E): N 128.059 128.059 127.537 0.522 RESID 49 (E): HA 4.737 4.737 4.325 0.412 RESID 49 (E): C 175.927 175.927 176.313 -0.386 RESID 49 (E): CA 57.835 57.835 57.858 -0.023 RESID 49 (E): CB 29.551 29.551 30.479 -0.928 RESID 49 (E): H 8.851 8.851 8.863 -0.012 RESID 50 (R): N 128.391 128.391 125.530 2.861 RESID 50 (R): CA 54.280 54.280 55.400 -1.119 RESID 50 (R): CB 32.304 32.304 30.568 1.736 RESID 50 (R): H 8.704 8.704 7.877 0.827 RESID 51 (K): N 124.441 124.441 126.579 -2.138 RESID 51 (K): HA 4.529 4.529 4.302 0.227 RESID 51 (K): CA 56.868 56.868 56.165 0.703 RESID 51 (K): CB 34.604 34.604 32.933 1.671 RESID 51 (K): H 8.772 8.772 8.450 0.322 RESID 52 (K): N 122.374 122.374 119.926 2.448 RESID 52 (K): HA 4.197 4.197 4.019 0.178 RESID 52 (K): C 176.921 176.921 177.926 -1.005 RESID 52 (K): CA 57.479 57.479 57.331 0.148 RESID 52 (K): CB 33.042 33.042 32.480 0.562 RESID 52 (K): H 7.752 7.752 8.315 -0.563 RESID 53 (G): N 112.970 112.970 106.144 6.826 RESID 53 (G): C 173.872 173.872 173.199 0.673 RESID 53 (G): CA 45.656 45.656 44.871 0.785 RESID 53 (G): H 8.832 8.832 8.520 0.312 RESID 54 (V): N 120.474 120.474 122.221 -1.747 RESID 54 (V): HA 4.483 4.483 4.580 -0.097 RESID 54 (V): C 176.870 176.870 174.909 1.961 RESID 54 (V): CA 62.101 62.101 61.008 1.093 RESID 54 (V): CB 33.587 33.587 32.451 1.136 RESID 54 (V): H 7.004 7.004 7.563 -0.559 RESID 55 (E): N 129.276 129.276 129.795 -0.519 RESID 55 (E): HA 4.717 4.717 4.712 0.005 RESID 55 (E): C 175.068 175.068 175.134 -0.066 RESID 55 (E): CA 55.831 55.831 55.026 0.805 RESID 55 (E): CB 32.917 32.917 32.850 0.067 RESID 55 (E): H 9.091 9.091 9.095 -0.004 RESID 56 (T): N 126.675 126.675 120.945 5.730 RESID 56 (T): HA 4.881 4.881 4.565 0.316 RESID 56 (T): CA 62.268 62.268 63.027 -0.759 RESID 56 (T): CB 69.679 69.679 69.699 -0.020 RESID 56 (T): H 9.162 9.162 8.605 0.557 RESID 57 (Q): N 127.368 127.368 124.902 2.466 RESID 57 (Q): HA 4.389 4.389 4.656 -0.267 RESID 57 (Q): C 175.254 175.254 175.219 0.035 RESID 57 (Q): CA 55.285 55.285 54.312 0.973 RESID 57 (Q): CB 30.505 30.505 30.943 -0.438 RESID 57 (Q): H 8.638 8.638 8.669 -0.031 RESID 58 (N): N 118.031 118.031 118.711 -0.680 RESID 58 (N): HA 4.840 4.840 4.952 -0.112 RESID 58 (N): CA 52.081 52.081 51.872 0.209 RESID 58 (N): CB 37.293 37.293 38.032 -0.739 RESID 58 (N): H 8.398 8.398 8.508 -0.110 RESID 59 (P): HA 4.615 4.615 5.102 -0.487 RESID 59 (P): CA 63.453 63.453 62.862 0.591 RESID 59 (P): CB 32.262 32.262 32.744 -0.482 RESID 60 (E): N 122.445 122.445 121.513 0.932 RESID 60 (E): HA 4.638 4.638 4.559 0.079 RESID 60 (E): C 175.574 175.574 174.638 0.936 RESID 60 (E): CA 54.797 54.797 56.447 -1.650 RESID 60 (E): CB 32.614 32.614 31.941 0.673 RESID 60 (E): H 8.704 8.704 8.553 0.151 RESID 61 (W): N 125.833 125.833 125.515 0.318 RESID 61 (W): HA 5.060 5.060 4.849 0.211 RESID 61 (W): C 176.651 176.651 175.014 1.637 RESID 61 (W): CA 57.163 57.163 56.402 0.761 RESID 61 (W): CB 30.886 30.886 32.911 -2.025 RESID 61 (W): H 8.817 8.817 8.311 0.506 RESID 62 (S): N 120.682 120.682 116.013 4.669 RESID 62 (S): HA 4.424 4.424 4.175 0.249 RESID 62 (S): C 174.614 174.614 176.215 -1.601 RESID 62 (S): CA 57.422 57.422 58.079 -0.657 RESID 62 (S): CB 64.113 64.113 64.041 0.072 RESID 62 (S): H 8.551 8.551 7.480 1.071 RESID 63 (G): N 112.655 112.655 110.816 1.839 RESID 63 (G): CA 46.488 46.488 45.882 0.606 RESID 63 (G): H 6.895 6.895 8.711 -1.816 RESID 64 (S): HA 4.347 4.347 4.455 -0.108 RESID 64 (S): CA 59.027 59.027 59.473 -0.446 RESID 64 (S): CB 63.975 63.975 64.406 -0.431 RESID 65 (K): N 120.463 120.463 121.168 -0.705 RESID 65 (K): HA 4.483 4.483 4.783 -0.300 RESID 65 (K): C 174.816 174.816 175.234 -0.418 RESID 65 (K): CA 54.862 54.862 55.620 -0.758 RESID 65 (K): CB 35.788 35.788 37.144 -1.356 RESID 65 (K): H 7.441 7.441 8.126 -0.685 RESID 66 (S): N 117.984 117.984 116.192 1.792 RESID 66 (S): HA 4.999 4.999 4.947 0.052 RESID 66 (S): C 172.205 172.205 173.278 -1.073 RESID 66 (S): CA 57.739 57.739 56.847 0.892 RESID 66 (S): CB 64.876 64.876 66.219 -1.343 RESID 66 (S): H 8.522 8.522 9.194 -0.672 RESID 67 (T): N 115.663 115.663 119.319 -3.656 RESID 67 (T): HA 5.608 5.608 4.618 0.990 RESID 67 (T): C 175.102 175.102 172.989 2.113 RESID 67 (T): CA 60.739 60.739 61.978 -1.239 RESID 67 (T): CB 72.013 72.013 70.858 1.155 RESID 67 (T): H 8.354 8.354 8.744 -0.390 RESID 68 (I): N 127.394 127.394 128.837 -1.443 RESID 68 (I): HA 4.303 4.303 4.512 -0.209 RESID 68 (I): C 173.519 173.519 173.928 -0.409 RESID 68 (I): CA 61.276 61.276 59.510 1.766 RESID 68 (I): CB 43.127 43.127 41.068 2.059 RESID 68 (I): H 9.529 9.529 9.108 0.421 RESID 69 (V): N 125.903 125.903 128.207 -2.304 RESID 69 (V): HA 4.857 4.857 4.758 0.099 RESID 69 (V): C 174.917 174.917 174.136 0.781 RESID 69 (V): CA 61.241 61.241 60.159 1.082 RESID 69 (V): CB 34.136 34.136 33.658 0.478 RESID 69 (V): H 7.253 7.253 8.759 -1.506 RESID 70 (S): N 121.681 121.681 125.112 -3.431 RESID 70 (S): HA 5.397 5.397 5.174 0.223 RESID 70 (S): C 173.047 173.047 172.693 0.354 RESID 70 (S): CA 56.407 56.407 57.189 -0.782 RESID 70 (S): CB 64.832 64.832 65.253 -0.421 RESID 70 (S): H 9.302 9.302 9.283 0.019 RESID 71 (K): N 127.421 127.421 128.757 -1.336 RESID 71 (K): HA 5.360 5.360 4.942 0.418 RESID 71 (K): C 173.603 173.603 173.920 -0.317 RESID 71 (K): CA 54.771 54.771 54.991 -0.220 RESID 71 (K): CB 36.108 36.108 35.960 0.148 RESID 71 (K): H 9.029 9.029 9.133 -0.104 RESID 72 (L): N 124.252 124.252 126.518 -2.266 RESID 72 (L): HA 4.282 4.282 4.566 -0.284 RESID 72 (L): C 174.075 174.075 174.783 -0.708 RESID 72 (L): CA 53.000 53.000 52.321 0.679 RESID 72 (L): CB 41.516 41.516 44.609 -3.093 RESID 72 (L): H 8.407 8.407 8.953 -0.546 RESID 73 (K): N 128.141 128.141 126.925 1.216 RESID 73 (K): HA 4.778 4.778 4.718 0.060 RESID 73 (K): C 176.331 176.331 175.536 0.795 RESID 73 (K): CA 55.250 55.250 54.911 0.339 RESID 73 (K): CB 33.333 33.333 31.790 1.544 RESID 73 (K): H 8.090 8.090 8.754 -0.664 RESID 74 (V): N 121.453 121.453 124.766 -3.313 RESID 74 (V): HA 4.632 4.632 4.398 0.234 RESID 74 (V): C 175.590 175.590 173.574 2.016 RESID 74 (V): CA 58.455 58.455 60.389 -1.934 RESID 74 (V): CB 35.744 35.744 36.426 -0.682 RESID 74 (V): H 8.730 8.730 8.278 0.452 RESID 75 (M): N 119.151 119.151 123.500 -4.349 RESID 75 (M): HA 4.560 4.560 4.985 -0.425 RESID 75 (M): CA 55.753 55.753 52.999 2.754 RESID 75 (M): CB 32.563 32.563 33.300 -0.737 RESID 75 (M): H 8.724 8.724 9.576 -0.852 RESID 76 (A): N 127.351 127.351 129.128 -1.777 RESID 76 (A): HA 3.742 3.742 3.990 -0.248 RESID 76 (A): C 178.487 178.487 179.127 -0.640 RESID 76 (A): CA 55.953 55.953 56.348 -0.395 RESID 76 (A): CB 17.994 17.994 18.322 -0.328 RESID 76 (A): H 8.460 8.460 8.332 0.128 RESID 77 (S): N 110.202 110.202 115.147 -4.945 RESID 77 (S): HA 4.149 4.149 4.066 0.083 RESID 77 (S): C 176.550 176.550 177.017 -0.467 RESID 77 (S): CA 60.894 60.894 61.898 -1.004 RESID 77 (S): CB 61.996 61.996 62.655 -0.659 RESID 77 (S): H 8.460 8.460 8.545 -0.085 RESID 78 (E): N 124.828 124.828 123.218 1.610 RESID 78 (E): HA 4.150 4.150 4.092 0.058 RESID 78 (E): C 179.599 179.599 178.415 1.184 RESID 78 (E): CA 59.118 59.118 59.303 -0.185 RESID 78 (E): CB 31.372 31.372 29.462 1.909 RESID 78 (E): H 7.336 7.336 7.792 -0.456 RESID 79 (W): N 123.252 123.252 121.701 1.551 RESID 79 (W): HA 4.634 4.634 4.351 0.283 RESID 79 (W): CA 60.794 60.794 59.511 1.283 RESID 79 (W): CB 29.468 29.468 29.751 -0.283 RESID 79 (W): H 7.469 7.469 8.324 -0.855 RESID 80 (D): N 116.114 116.114 117.964 -1.850 RESID 80 (D): HA 4.293 4.293 4.253 0.040 RESID 80 (D): C 177.174 177.174 177.310 -0.136 RESID 80 (D): CA 56.607 56.607 56.116 0.491 RESID 80 (D): CB 41.334 41.334 40.722 0.612 RESID 80 (D): H 8.816 8.816 8.734 0.082 RESID 81 (S): N 112.692 112.692 112.503 0.189 RESID 81 (S): HA 4.338 4.338 4.387 -0.049 RESID 81 (S): C 175.203 175.203 174.811 0.392 RESID 81 (S): CA 59.645 59.645 58.706 0.939 RESID 81 (S): CB 64.055 64.055 63.635 0.420 RESID 81 (S): H 7.393 7.393 7.471 -0.078 RESID 82 (G): N 108.811 108.811 110.288 -1.477 RESID 82 (G): C 173.687 173.687 174.379 -0.692 RESID 82 (G): CA 46.220 46.220 45.582 0.638 RESID 82 (G): H 7.587 7.587 7.646 -0.059 RESID 83 (T): N 116.253 116.253 115.924 0.329 RESID 83 (T): HA 3.668 3.668 4.248 -0.580 RESID 83 (T): C 170.908 170.908 174.846 -3.938 RESID 83 (T): CA 63.674 63.674 63.750 -0.076 RESID 83 (T): CB 70.037 70.037 69.906 0.131 RESID 83 (T): H 6.788 6.788 7.421 -0.633 RESID 84 (E): N 124.967 124.967 127.787 -2.820 RESID 84 (E): HA 4.677 4.677 4.509 0.168 RESID 84 (E): C 174.462 174.462 175.627 -1.165 RESID 84 (E): CA 55.508 55.508 56.760 -1.252 RESID 84 (E): CB 32.044 32.044 30.413 1.631 RESID 84 (E): H 8.006 8.006 8.292 -0.286 RESID 85 (Y): N 127.327 127.327 124.551 2.776 RESID 85 (Y): HA 4.949 4.949 5.461 -0.512 RESID 85 (Y): C 174.563 174.563 174.562 0.001 RESID 85 (Y): CA 58.449 58.449 57.144 1.305 RESID 85 (Y): CB 41.291 41.291 41.472 -0.181 RESID 85 (Y): H 8.993 8.993 8.207 0.786 RESID 86 (V): N 121.985 121.985 123.366 -1.381 RESID 86 (V): HA 4.884 4.884 5.155 -0.271 RESID 86 (V): C 173.822 173.822 174.641 -0.819 RESID 86 (V): CA 60.701 60.701 59.793 0.908 RESID 86 (V): CB 35.536 35.536 34.845 0.691 RESID 86 (V): H 8.873 8.873 8.514 0.359 RESID 87 (C): N 127.376 127.376 124.096 3.280 RESID 87 (C): HA 3.909 3.909 5.119 -1.210 RESID 87 (C): C 171.211 171.211 173.689 -2.478 RESID 87 (C): CA 52.879 52.879 54.888 -2.009 RESID 87 (C): CB 44.008 44.008 28.454 15.554 RESID 87 (C): H 8.312 8.312 9.030 -0.718 RESID 88 (L): N 127.118 127.118 124.141 2.977 RESID 88 (L): HA 4.946 4.946 5.692 -0.746 RESID 88 (L): C 173.957 173.957 175.456 -1.499 RESID 88 (L): CA 54.504 54.504 53.620 0.884 RESID 88 (L): CB 45.537 45.537 46.239 -0.702 RESID 88 (L): H 8.837 8.837 8.988 -0.151 RESID 89 (V): N 120.421 120.421 121.210 -0.789 RESID 89 (V): HA 4.864 4.864 5.149 -0.285 RESID 89 (V): C 174.580 174.580 174.190 0.390 RESID 89 (V): CA 60.421 60.421 59.845 0.576 RESID 89 (V): CB 34.505 34.505 35.556 -1.052 RESID 89 (V): H 8.687 8.687 8.674 0.013 RESID 90 (E): N 122.482 122.482 128.610 -6.128 RESID 90 (E): HA 4.823 4.823 4.695 0.128 RESID 90 (E): C 174.664 174.664 174.187 0.477 RESID 90 (E): CA 54.202 54.202 55.053 -0.851 RESID 90 (E): CB 34.685 34.685 32.897 1.788 RESID 90 (E): H 8.551 8.551 9.028 -0.477 RESID 91 (D): N 119.348 119.348 120.351 -1.003 RESID 91 (D): HA 4.744 4.744 5.479 -0.735 RESID 91 (D): C 176.921 176.921 176.916 0.005 RESID 91 (D): CA 54.603 54.603 51.980 2.623 RESID 91 (D): CB 47.558 47.558 43.791 3.767 RESID 91 (D): H 7.980 7.980 8.443 -0.463 RESID 92 (S): N 121.504 121.504 118.642 2.862 RESID 92 (S): HA 4.158 4.158 4.232 -0.074 RESID 92 (S): C 175.574 175.574 175.275 0.299 RESID 92 (S): CA 61.803 61.803 60.989 0.814 RESID 92 (S): CB 62.911 62.911 63.194 -0.283 RESID 92 (S): H 7.973 7.973 8.837 -0.864 RESID 93 (E): N 121.008 121.008 118.829 2.179 RESID 93 (E): HA 4.289 4.289 4.403 -0.114 RESID 93 (E): C 176.517 176.517 176.292 0.225 RESID 93 (E): CA 56.610 56.610 55.695 0.915 RESID 93 (E): CB 29.975 29.975 30.437 -0.462 RESID 93 (E): H 9.782 9.782 8.841 0.941 RESID 94 (L): N 121.375 121.375 118.644 2.731 RESID 94 (L): HA 4.785 4.785 4.845 -0.060 RESID 94 (L): CA 51.759 51.759 51.579 0.180 RESID 94 (L): CB 42.854 42.854 41.585 1.269 RESID 94 (L): H 7.802 7.802 7.477 0.325 RESID 95 (P): HA 4.284 4.284 4.560 -0.276 RESID 95 (P): CA 64.807 64.807 64.098 0.709 RESID 95 (P): CB 32.300 32.300 32.210 0.090 RESID 96 (T): N 109.657 109.657 110.474 -0.817 RESID 96 (T): HA 4.499 4.499 4.657 -0.158 RESID 96 (T): CA 58.673 58.673 58.323 0.350 RESID 96 (T): CB 70.994 70.994 70.401 0.593 RESID 96 (T): H 7.094 7.094 7.591 -0.497 RESID 97 (P): HA 4.746 4.746 4.367 0.379 RESID 97 (P): CA 63.294 63.294 62.712 0.582 RESID 97 (P): CB 32.969 32.969 32.157 0.812 RESID 98 (V): N 122.997 122.997 116.332 6.665 RESID 98 (V): HA 4.208 4.208 4.706 -0.498 RESID 98 (V): C 173.923 173.923 174.338 -0.415 RESID 98 (V): CA 61.972 61.972 59.792 2.180 RESID 98 (V): CB 33.468 33.468 35.581 -2.113 RESID 98 (V): H 8.358 8.358 8.048 0.310 RESID 99 (K): N 122.194 122.194 120.452 1.742 RESID 99 (K): HA 5.482 5.482 5.655 -0.173 RESID 99 (K): C 174.984 174.984 174.900 0.084 RESID 99 (K): CA 54.322 54.322 53.959 0.363 RESID 99 (K): CB 37.320 37.320 36.439 0.881 RESID 99 (K): H 8.340 8.340 8.295 0.045 RESID 100 (A): N 123.875 123.875 121.931 1.944 RESID 100 (A): HA 4.638 4.638 4.665 -0.027 RESID 100 (A): C 174.243 174.243 174.495 -0.252 RESID 100 (A): CA 51.392 51.392 51.761 -0.369 RESID 100 (A): CB 23.012 23.012 22.034 0.978 RESID 100 (A): H 8.600 8.600 8.566 0.034 RESID 101 (S): N 114.189 114.189 116.488 -2.299 RESID 101 (S): HA 5.761 5.761 5.787 -0.026 RESID 101 (S): C 173.519 173.519 173.875 -0.356 RESID 101 (S): CA 56.346 56.346 56.245 0.102 RESID 101 (S): CB 67.504 67.504 65.435 2.069 RESID 101 (S): H 8.367 8.367 8.385 -0.018 RESID 102 (I): N 121.742 121.742 125.034 -3.292 RESID 102 (I): HA 4.778 4.778 4.564 0.214 RESID 102 (I): C 170.824 170.824 174.062 -3.238 RESID 102 (I): CA 61.198 61.198 60.256 0.942 RESID 102 (I): CB 41.820 41.820 42.234 -0.414 RESID 102 (I): H 9.317 9.317 9.098 0.219 RESID 103 (R): N 120.111 120.111 126.970 -6.859 RESID 103 (R): HA 4.581 4.581 4.655 -0.074 RESID 103 (R): C 174.411 174.411 175.029 -0.618 RESID 103 (R): CA 54.474 54.474 54.039 0.435 RESID 103 (R): CB 34.589 34.589 32.914 1.675 RESID 103 (R): H 7.525 7.525 8.627 -1.102 RESID 104 (K): N 126.177 126.177 124.019 2.158 RESID 104 (K): HA 3.614 3.614 3.540 0.074 RESID 104 (K): C 175.287 175.287 175.289 -0.002 RESID 104 (K): CA 58.288 58.288 56.676 1.612 RESID 104 (K): CB 32.169 32.169 31.244 0.924 RESID 104 (K): H 9.077 9.077 8.267 0.810 N HA C CA CB H RESID 3 (R): ----- 0.230 ----- 0.271 2.185 ----- RESID 4 (Q): 2.403 0.274 -0.328 -0.283 0.395 0.706 RESID 5 (T): -6.476 -0.079 -0.051 0.970 1.302 -0.301 RESID 6 (D): -4.354 -0.027 -0.443 0.826 0.079 0.382 RESID 7 (I): -4.556 0.097 -0.966 -0.119 -0.109 -0.342 RESID 8 (S): -4.666 -0.121 -0.168 -0.792 0.775 -0.283 RESID 9 (V): -1.760 0.131 -0.837 -0.069 1.658 -0.196 RESID 10 (S): -3.192 -0.099 -0.836 0.361 0.072 -0.392 RESID 11 (L): -1.220 0.632 -0.334 -0.595 2.580 -0.261 RESID 12 (L): -1.996 -0.173 0.661 0.591 -0.484 -0.410 RESID 13 (K): -4.667 -0.277 ----- -0.302 0.416 -0.264 RESID 15 (P): ----- -0.098 ----- -0.314 1.363 ----- RESID 16 (F): -0.480 -0.115 ----- 0.476 -0.699 0.422 RESID 19 (I): ----- -0.226 ----- 4.180 0.517 0.722 RESID 20 (W): -2.493 0.085 -1.454 -0.232 -0.587 0.736 RESID 21 (T): 0.614 -0.159 ----- ----- 0.905 -0.200 RESID 23 (Q): 2.059 -0.088 ----- 2.046 -2.307 0.166 RESID 24 (T): -6.437 0.375 ----- -2.052 2.520 -0.926 RESID 25 (A): ----- -0.616 ----- 1.837 -1.785 ----- RESID 26 (T): 2.477 ----- ----- ----- -0.245 0.472 RESID 27 (I): ----- -0.496 ----- 1.488 -2.284 0.237 RESID 28 (V): 3.381 -0.371 -0.580 1.993 -1.199 -1.149 RESID 29 (C): 0.783 0.128 -1.141 -3.348 15.224 0.233 RESID 30 (E): -3.533 -0.379 ----- 1.020 0.282 -0.131 RESID 31 (I): 5.769 -0.301 1.197 2.490 0.875 -0.058 RESID 32 (V): 2.482 0.721 1.527 1.393 1.052 0.036 RESID 33 (Y): 3.394 -0.089 -1.450 1.519 0.827 0.380 RESID 34 (S): -4.125 0.035 -0.289 0.685 1.270 -0.381 RESID 35 (D): -3.718 -0.074 0.483 0.988 -0.384 -0.092 RESID 36 (L): -0.699 0.061 1.317 0.746 0.205 -0.282 RESID 37 (E): -0.837 0.029 1.820 1.082 2.083 1.004 RESID 38 (N): -0.634 -0.019 1.189 -0.068 -1.876 -0.586 RESID 39 (I): -3.719 -0.863 0.832 3.111 -0.101 -1.176 RESID 40 (K): -1.200 -0.355 -0.647 0.290 1.930 0.088 RESID 41 (V): -5.094 -0.201 0.095 -0.573 0.197 -0.606 RESID 42 (F): 0.651 -0.129 -1.417 -0.604 -1.475 0.098 RESID 43 (W): -5.231 0.392 3.344 0.493 -1.204 0.807 RESID 44 (Q): -0.674 0.206 0.739 -0.081 0.753 0.463 RESID 45 (V): -3.166 -0.247 0.869 2.288 3.647 -0.058 RESID 46 (N): -0.175 0.041 0.171 0.045 0.205 0.730 RESID 47 (G): -0.265 ----- -0.891 0.160 ----- 0.341 RESID 48 (V): -2.331 -0.083 0.864 0.856 0.333 0.080 RESID 49 (E): 0.522 0.412 -0.386 -0.023 -0.928 -0.012 RESID 50 (R): 2.861 ----- ----- -1.119 1.736 0.827 RESID 51 (K): -2.138 0.227 ----- 0.703 1.671 0.322 RESID 52 (K): 2.448 0.178 -1.005 0.148 0.562 -0.563 RESID 53 (G): 6.826 ----- 0.673 0.785 ----- 0.312 RESID 54 (V): -1.747 -0.097 1.961 1.093 1.136 -0.559 RESID 55 (E): -0.519 0.005 -0.066 0.805 0.067 -0.004 RESID 56 (T): 5.730 0.316 ----- -0.759 -0.020 0.557 RESID 57 (Q): 2.466 -0.267 0.035 0.973 -0.438 -0.031 RESID 58 (N): -0.680 -0.112 ----- 0.209 -0.739 -0.110 RESID 59 (P): ----- -0.487 ----- 0.591 -0.482 ----- RESID 60 (E): 0.932 0.079 0.936 -1.650 0.673 0.151 RESID 61 (W): 0.318 0.211 1.637 0.761 -2.025 0.506 RESID 62 (S): 4.669 0.249 -1.601 -0.657 0.072 1.071 RESID 63 (G): 1.839 ----- ----- 0.606 ----- -1.816 RESID 64 (S): ----- -0.108 ----- -0.446 -0.431 ----- RESID 65 (K): -0.705 -0.300 -0.418 -0.758 -1.356 -0.685 RESID 66 (S): 1.792 0.052 -1.073 0.892 -1.343 -0.672 RESID 67 (T): -3.656 0.990 2.113 -1.239 1.155 -0.390 RESID 68 (I): -1.443 -0.209 -0.409 1.766 2.059 0.421 RESID 69 (V): -2.304 0.099 0.781 1.082 0.478 -1.506 RESID 70 (S): -3.431 0.223 0.354 -0.782 -0.421 0.019 RESID 71 (K): -1.336 0.418 -0.317 -0.220 0.148 -0.104 RESID 72 (L): -2.266 -0.284 -0.708 0.679 -3.093 -0.546 RESID 73 (K): 1.216 0.060 0.795 0.339 1.544 -0.664 RESID 74 (V): -3.313 0.234 2.016 -1.934 -0.682 0.452 RESID 75 (M): -4.349 -0.425 ----- 2.754 -0.737 -0.852 RESID 76 (A): -1.777 -0.248 -0.640 -0.395 -0.328 0.128 RESID 77 (S): -4.945 0.083 -0.467 -1.004 -0.659 -0.085 RESID 78 (E): 1.610 0.058 1.184 -0.185 1.909 -0.456 RESID 79 (W): 1.551 0.283 ----- 1.283 -0.283 -0.855 RESID 80 (D): -1.850 0.040 -0.136 0.491 0.612 0.082 RESID 81 (S): 0.189 -0.049 0.392 0.939 0.420 -0.078 RESID 82 (G): -1.477 ----- -0.692 0.638 ----- -0.059 RESID 83 (T): 0.329 -0.580 -3.938 -0.076 0.131 -0.633 RESID 84 (E): -2.820 0.168 -1.165 -1.252 1.631 -0.286 RESID 85 (Y): 2.776 -0.512 0.001 1.305 -0.181 0.786 RESID 86 (V): -1.381 -0.271 -0.819 0.908 0.691 0.359 RESID 87 (C): 3.280 -1.210 -2.478 -2.009 15.554 -0.718 RESID 88 (L): 2.977 -0.746 -1.499 0.884 -0.702 -0.151 RESID 89 (V): -0.789 -0.285 0.390 0.576 -1.052 0.013 RESID 90 (E): -6.128 0.128 0.477 -0.851 1.788 -0.477 RESID 91 (D): -1.003 -0.735 0.005 2.623 3.767 -0.463 RESID 92 (S): 2.862 -0.074 0.299 0.814 -0.283 -0.864 RESID 93 (E): 2.179 -0.114 0.225 0.915 -0.462 0.941 RESID 94 (L): 2.731 -0.060 ----- 0.180 1.269 0.325 RESID 95 (P): ----- -0.276 ----- 0.709 0.090 ----- RESID 96 (T): -0.817 -0.158 ----- 0.350 0.593 -0.497 RESID 97 (P): ----- 0.379 ----- 0.582 0.812 ----- RESID 98 (V): 6.665 -0.498 -0.415 2.180 -2.113 0.310 RESID 99 (K): 1.742 -0.173 0.084 0.363 0.881 0.045 RESID 100 (A): 1.944 -0.027 -0.252 -0.369 0.978 0.034 RESID 101 (S): -2.299 -0.026 -0.356 0.102 2.069 -0.018 RESID 102 (I): -3.292 0.214 -3.238 0.942 -0.414 0.219 RESID 103 (R): -6.859 -0.074 -0.618 0.435 1.675 -1.102 RESID 104 (K): 2.158 0.074 -0.002 1.612 0.924 0.810 DATA CS_STAT_INFO N RMS: 3.118 ppm Count: 89 Average Difference: 0.589 +/- 3.079 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 102 Average Difference: 0.042 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.175 ppm Count: 73 Average Difference: 0.069 +/- 1.181 ppm DATA CS_STAT_INFO CA RMS: 1.233 ppm Count: 97 Average Difference: -0.395 +/- 1.174 ppm DATA CS_STAT_INFO CB RMS: 2.590 ppm Count: 94 Average Difference: -0.605 +/- 2.532 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 91 Average Difference: 0.072 +/- 0.565 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.533 43.533 44.627 -1.094 RESID 3 (R): HA 4.368 4.368 4.394 -0.026 RESID 3 (R): CA 56.394 56.394 56.268 0.126 RESID 3 (R): CB 31.358 31.358 30.975 0.383 RESID 4 (Q): N 122.771 122.771 119.038 3.733 RESID 4 (Q): HA 4.393 4.393 4.415 -0.022 RESID 4 (Q): C 175.843 175.843 175.566 0.277 RESID 4 (Q): CA 56.155 56.155 56.251 -0.096 RESID 4 (Q): CB 29.413 29.413 29.193 0.220 RESID 4 (Q): H 8.899 8.899 8.275 0.624 RESID 5 (T): N 115.866 115.866 116.527 -0.661 RESID 5 (T): HA 4.276 4.276 4.367 -0.091 RESID 5 (T): C 173.957 173.957 173.570 0.387 RESID 5 (T): CA 62.295 62.295 60.966 1.329 RESID 5 (T): CB 69.957 69.957 69.896 0.061 RESID 5 (T): H 8.063 8.063 7.625 0.438 RESID 6 (D): N 124.653 124.653 125.872 -1.219 RESID 6 (D): HA 4.750 4.750 4.737 0.013 RESID 6 (D): C 174.159 174.159 174.549 -0.390 RESID 6 (D): CA 54.022 54.022 53.152 0.870 RESID 6 (D): CB 41.741 41.741 42.047 -0.306 RESID 6 (D): H 8.499 8.499 8.521 -0.022 RESID 7 (I): N 119.741 119.741 123.865 -4.124 RESID 7 (I): HA 4.992 4.992 5.049 -0.057 RESID 7 (I): C 173.334 173.334 174.409 -1.075 RESID 7 (I): CA 60.213 60.213 60.232 -0.019 RESID 7 (I): CB 40.206 40.206 40.783 -0.577 RESID 7 (I): H 7.799 7.799 8.534 -0.735 RESID 8 (S): N 121.920 121.920 125.053 -3.133 RESID 8 (S): HA 4.694 4.694 4.784 -0.090 RESID 8 (S): C 172.508 172.508 172.482 0.026 RESID 8 (S): CA 56.801 56.801 56.914 -0.113 RESID 8 (S): CB 65.356 65.356 64.977 0.379 RESID 8 (S): H 8.850 8.850 8.803 0.047 RESID 9 (V): N 125.845 125.845 126.933 -1.088 RESID 9 (V): HA 4.609 4.609 4.902 -0.293 RESID 9 (V): C 174.647 174.647 174.319 0.328 RESID 9 (V): CA 61.730 61.730 60.593 1.137 RESID 9 (V): CB 34.372 34.372 35.011 -0.639 RESID 9 (V): H 8.452 8.452 8.613 -0.161 RESID 10 (S): N 121.312 121.312 124.412 -3.100 RESID 10 (S): HA 4.725 4.725 4.727 -0.002 RESID 10 (S): C 171.784 171.784 172.500 -0.716 RESID 10 (S): CA 57.060 57.060 56.755 0.305 RESID 10 (S): CB 65.764 65.764 66.195 -0.431 RESID 10 (S): H 8.624 8.624 8.720 -0.096 RESID 11 (L): N 124.101 124.101 123.734 0.367 RESID 11 (L): HA 5.475 5.475 5.025 0.450 RESID 11 (L): C 175.894 175.894 177.049 -1.155 RESID 11 (L): CA 53.556 53.556 54.169 -0.613 RESID 11 (L): CB 46.405 46.405 42.985 3.420 RESID 11 (L): H 8.443 8.443 8.636 -0.193 RESID 12 (L): N 124.363 124.363 124.654 -0.291 RESID 12 (L): HA 4.579 4.579 4.708 -0.129 RESID 12 (L): C 175.708 175.708 175.577 0.131 RESID 12 (L): CA 53.664 53.664 53.792 -0.128 RESID 12 (L): CB 43.727 43.727 42.870 0.857 RESID 12 (L): H 8.977 8.977 9.371 -0.394 RESID 13 (K): N 121.228 121.228 124.133 -2.905 RESID 13 (K): HA 4.016 4.016 4.486 -0.470 RESID 13 (K): CA 54.332 54.332 54.244 0.088 RESID 13 (K): CB 31.787 31.787 31.952 -0.165 RESID 13 (K): H 8.151 8.151 8.583 -0.432 RESID 15 (P): HA 4.423 4.423 4.485 -0.062 RESID 15 (P): CA 62.405 62.405 62.383 0.021 RESID 15 (P): CB 31.948 31.948 32.382 -0.434 RESID 16 (F): N 123.773 123.773 124.874 -1.101 RESID 16 (F): HA 4.067 4.067 4.481 -0.414 RESID 16 (F): CA 60.874 60.874 57.567 3.307 RESID 16 (F): CB 39.063 39.063 38.583 0.480 RESID 16 (F): H 8.348 8.348 8.740 -0.392 RESID 19 (I): HA 3.764 3.764 4.011 -0.247 RESID 19 (I): CA 64.709 64.709 61.333 3.376 RESID 19 (I): CB 38.630 38.630 38.614 0.016 RESID 19 (I): H 8.268 8.268 8.005 0.263 RESID 20 (W): N 119.035 119.035 122.146 -3.111 RESID 20 (W): HA 4.942 4.942 4.850 0.092 RESID 20 (W): C 173.974 173.974 175.903 -1.929 RESID 20 (W): CA 55.508 55.508 56.303 -0.795 RESID 20 (W): CB 29.892 29.892 29.816 0.076 RESID 20 (W): H 8.275 8.275 7.735 0.540 RESID 21 (T): N 122.056 122.056 117.256 4.800 RESID 21 (T): HA 4.585 4.585 4.565 0.020 RESID 21 (T): CB 70.303 70.303 69.912 0.391 RESID 21 (T): H 8.470 8.470 8.278 0.192 RESID 23 (Q): N 123.024 123.024 119.337 3.687 RESID 23 (Q): HA 4.149 4.149 4.652 -0.503 RESID 23 (Q): CA 58.179 58.179 55.097 3.082 RESID 23 (Q): CB 26.860 26.860 30.719 -3.859 RESID 23 (Q): H 8.638 8.638 7.744 0.894 RESID 24 (T): N 110.779 110.779 111.127 -0.348 RESID 24 (T): HA 4.785 4.785 4.585 0.200 RESID 24 (T): CA 60.278 60.278 60.256 0.022 RESID 24 (T): CB 72.143 72.143 69.699 2.444 RESID 24 (T): H 7.402 7.402 8.097 -0.695 RESID 25 (A): HA 4.093 4.093 4.176 -0.083 RESID 25 (A): CA 53.882 53.882 50.991 2.891 RESID 25 (A): CB 19.459 19.459 17.444 2.015 RESID 26 (T): N 116.103 116.103 115.211 0.892 RESID 26 (T): CB 69.894 69.894 69.207 0.687 RESID 26 (T): H 7.874 7.874 7.350 0.524 RESID 27 (I): HA 3.717 3.717 4.115 -0.398 RESID 27 (I): CA 60.996 60.996 59.992 1.004 RESID 27 (I): CB 39.127 39.127 40.224 -1.097 RESID 27 (I): H 8.853 8.853 8.267 0.586 RESID 28 (V): N 125.545 125.545 122.035 3.510 RESID 28 (V): HA 4.651 4.651 4.811 -0.160 RESID 28 (V): C 173.536 173.536 174.037 -0.501 RESID 28 (V): CA 62.257 62.257 60.462 1.795 RESID 28 (V): CB 34.186 34.186 35.029 -0.843 RESID 28 (V): H 7.502 7.502 8.444 -0.942 RESID 29 (C): N 128.977 128.977 128.132 0.845 RESID 29 (C): HA 5.182 5.182 5.245 -0.063 RESID 29 (C): C 172.070 172.070 173.042 -0.972 RESID 29 (C): CA 53.381 53.381 56.453 -3.072 RESID 29 (C): CB 43.709 43.709 29.369 14.340 RESID 29 (C): H 9.907 9.907 9.703 0.204 RESID 30 (E): N 126.688 126.688 129.253 -2.565 RESID 30 (E): HA 4.852 4.852 5.279 -0.427 RESID 30 (E): CA 55.742 55.742 54.555 1.187 RESID 30 (E): CB 32.387 32.387 32.955 -0.568 RESID 30 (E): H 9.217 9.217 9.164 0.053 RESID 31 (I): N 130.021 130.021 123.120 6.901 RESID 31 (I): HA 4.944 4.944 5.377 -0.433 RESID 31 (I): C 174.580 174.580 173.649 0.931 RESID 31 (I): CA 60.795 60.795 58.211 2.584 RESID 31 (I): CB 40.658 40.658 39.934 0.724 RESID 31 (I): H 9.119 9.119 9.095 0.024 RESID 32 (V): N 127.671 127.671 126.283 1.388 RESID 32 (V): HA 5.224 5.224 4.452 0.772 RESID 32 (V): C 176.331 176.331 174.837 1.494 RESID 32 (V): CA 61.204 61.204 60.684 0.520 RESID 32 (V): CB 34.236 34.236 32.949 1.287 RESID 32 (V): H 8.723 8.723 8.642 0.081 RESID 33 (Y): N 125.563 125.563 122.679 2.884 RESID 33 (Y): HA 5.385 5.385 5.377 0.008 RESID 33 (Y): C 172.424 172.424 173.888 -1.464 RESID 33 (Y): CA 56.468 56.468 55.608 0.860 RESID 33 (Y): CB 41.612 41.612 40.471 1.141 RESID 33 (Y): H 9.114 9.114 8.747 0.367 RESID 34 (S): N 111.556 111.556 115.090 -3.534 RESID 34 (S): HA 4.749 4.749 4.878 -0.129 RESID 34 (S): C 174.108 174.108 173.761 0.347 RESID 34 (S): CA 57.900 57.900 57.750 0.150 RESID 34 (S): CB 65.956 65.956 66.740 -0.784 RESID 34 (S): H 8.342 8.342 8.783 -0.441 RESID 35 (D): N 118.304 118.304 118.481 -0.177 RESID 35 (D): HA 4.365 4.365 4.391 -0.026 RESID 35 (D): C 175.018 175.018 175.221 -0.203 RESID 35 (D): CA 56.801 56.801 55.728 1.073 RESID 35 (D): CB 40.357 40.357 40.776 -0.419 RESID 35 (D): H 8.672 8.672 8.752 -0.080 RESID 36 (L): N 117.764 117.764 117.977 -0.213 RESID 36 (L): HA 4.524 4.524 4.381 0.143 RESID 36 (L): C 177.157 177.157 177.125 0.032 RESID 36 (L): CA 55.171 55.171 53.811 1.360 RESID 36 (L): CB 43.283 43.283 43.276 0.007 RESID 36 (L): H 7.357 7.357 7.597 -0.240 RESID 37 (E): N 120.855 120.855 119.671 1.184 RESID 37 (E): HA 4.462 4.462 4.369 0.093 RESID 37 (E): C 176.584 176.584 175.377 1.207 RESID 37 (E): CA 57.020 57.020 55.631 1.389 RESID 37 (E): CB 32.512 32.512 31.024 1.488 RESID 37 (E): H 9.557 9.557 8.632 0.925 RESID 38 (N): N 122.459 122.459 118.096 4.363 RESID 38 (N): HA 4.934 4.934 4.488 0.446 RESID 38 (N): C 174.192 174.192 175.125 -0.933 RESID 38 (N): CA 52.794 52.794 53.597 -0.803 RESID 38 (N): CB 40.087 40.087 37.787 2.300 RESID 38 (N): H 9.124 9.124 8.500 0.624 RESID 39 (I): N 119.708 119.708 123.076 -3.368 RESID 39 (I): HA 4.160 4.160 3.928 0.232 RESID 39 (I): C 176.416 176.416 176.375 0.041 RESID 39 (I): CA 62.166 62.166 61.739 0.427 RESID 39 (I): CB 38.218 38.218 38.389 -0.171 RESID 39 (I): H 7.252 7.252 8.052 -0.800 RESID 40 (K): N 128.321 128.321 127.621 0.700 RESID 40 (K): HA 4.403 4.403 4.711 -0.308 RESID 40 (K): C 173.755 173.755 174.683 -0.928 RESID 40 (K): CA 55.056 55.056 54.823 0.233 RESID 40 (K): CB 36.010 36.010 33.960 2.050 RESID 40 (K): H 8.760 8.760 8.090 0.670 RESID 41 (V): N 121.679 121.679 126.871 -5.192 RESID 41 (V): HA 4.760 4.760 4.627 0.133 RESID 41 (V): C 175.405 175.405 174.824 0.581 RESID 41 (V): CA 60.873 60.873 61.193 -0.320 RESID 41 (V): CB 33.886 33.886 33.158 0.728 RESID 41 (V): H 7.902 7.902 8.595 -0.693 RESID 42 (F): N 126.800 126.800 128.920 -2.120 RESID 42 (F): HA 4.869 4.869 4.990 -0.121 RESID 42 (F): C 172.340 172.340 173.364 -1.024 RESID 42 (F): CA 56.090 56.090 56.742 -0.652 RESID 42 (F): CB 41.990 41.990 43.222 -1.232 RESID 42 (F): H 9.352 9.352 9.026 0.326 RESID 43 (W): N 119.314 119.314 126.030 -6.716 RESID 43 (W): HA 5.735 5.735 5.255 0.480 RESID 43 (W): C 177.393 177.393 174.044 3.349 RESID 43 (W): CA 55.896 55.896 55.507 0.389 RESID 43 (W): CB 32.055 32.055 32.621 -0.566 RESID 43 (W): H 8.847 8.847 8.301 0.546 RESID 44 (Q): N 118.782 118.782 121.281 -2.499 RESID 44 (Q): HA 5.004 5.004 4.545 0.459 RESID 44 (Q): C 175.035 175.035 173.919 1.116 RESID 44 (Q): CA 54.163 54.163 54.528 -0.365 RESID 44 (Q): CB 33.065 33.065 32.969 0.096 RESID 44 (Q): H 9.376 9.376 8.591 0.785 RESID 45 (V): N 121.659 121.659 126.608 -4.949 RESID 45 (V): HA 4.406 4.406 4.393 0.013 RESID 45 (V): C 176.921 176.921 175.480 1.441 RESID 45 (V): CA 61.827 61.827 59.917 1.910 RESID 45 (V): CB 34.260 34.260 31.941 2.319 RESID 45 (V): H 8.796 8.796 8.957 -0.161 RESID 46 (N): N 128.796 128.796 125.420 3.376 RESID 46 (N): HA 4.383 4.383 4.379 0.004 RESID 46 (N): C 175.523 175.523 175.757 -0.234 RESID 46 (N): CA 54.279 54.279 54.195 0.084 RESID 46 (N): CB 37.485 37.485 37.427 0.058 RESID 46 (N): H 9.628 9.628 9.160 0.468 RESID 47 (G): N 102.032 102.032 102.205 -0.173 RESID 47 (G): C 173.519 173.519 173.949 -0.430 RESID 47 (G): CA 45.473 45.473 45.385 0.088 RESID 47 (G): H 8.820 8.820 8.209 0.611 RESID 48 (V): N 120.265 120.265 123.385 -3.120 RESID 48 (V): HA 4.255 4.255 4.193 0.062 RESID 48 (V): C 175.691 175.691 175.702 -0.011 RESID 48 (V): CA 61.080 61.080 60.794 0.286 RESID 48 (V): CB 34.420 34.420 32.205 2.216 RESID 48 (V): H 7.529 7.529 7.652 -0.123 RESID 49 (E): N 128.059 128.059 125.986 2.073 RESID 49 (E): HA 4.737 4.737 4.280 0.457 RESID 49 (E): C 175.927 175.927 176.425 -0.498 RESID 49 (E): CA 57.835 57.835 58.094 -0.259 RESID 49 (E): CB 29.551 29.551 30.353 -0.802 RESID 49 (E): H 8.851 8.851 8.844 0.007 RESID 50 (R): N 128.391 128.391 126.483 1.908 RESID 50 (R): CA 54.280 54.280 55.354 -1.074 RESID 50 (R): CB 32.304 32.304 30.569 1.735 RESID 50 (R): H 8.704 8.704 8.112 0.592 RESID 51 (K): N 124.441 124.441 125.190 -0.749 RESID 51 (K): HA 4.529 4.529 4.183 0.346 RESID 51 (K): CA 56.868 56.868 56.379 0.489 RESID 51 (K): CB 34.604 34.604 33.283 1.321 RESID 51 (K): H 8.772 8.772 8.473 0.299 RESID 52 (K): N 122.374 122.374 120.462 1.912 RESID 52 (K): HA 4.197 4.197 4.042 0.155 RESID 52 (K): C 176.921 176.921 177.283 -0.362 RESID 52 (K): CA 57.479 57.479 57.448 0.031 RESID 52 (K): CB 33.042 33.042 32.435 0.607 RESID 52 (K): H 7.752 7.752 8.398 -0.646 RESID 53 (G): N 112.970 112.970 106.469 6.501 RESID 53 (G): C 173.872 173.872 173.075 0.797 RESID 53 (G): CA 45.656 45.656 44.910 0.746 RESID 53 (G): H 8.832 8.832 8.479 0.353 RESID 54 (V): N 120.474 120.474 121.540 -1.066 RESID 54 (V): HA 4.483 4.483 4.546 -0.063 RESID 54 (V): C 176.870 176.870 175.010 1.860 RESID 54 (V): CA 62.101 62.101 60.838 1.263 RESID 54 (V): CB 33.587 33.587 33.107 0.480 RESID 54 (V): H 7.004 7.004 7.529 -0.525 RESID 55 (E): N 129.276 129.276 130.645 -1.369 RESID 55 (E): HA 4.717 4.717 4.732 -0.015 RESID 55 (E): C 175.068 175.068 175.371 -0.303 RESID 55 (E): CA 55.831 55.831 54.789 1.042 RESID 55 (E): CB 32.917 32.917 31.940 0.977 RESID 55 (E): H 9.091 9.091 9.070 0.021 RESID 56 (T): N 126.675 126.675 121.516 5.159 RESID 56 (T): HA 4.881 4.881 4.569 0.312 RESID 56 (T): CA 62.268 62.268 62.735 -0.467 RESID 56 (T): CB 69.679 69.679 69.465 0.214 RESID 56 (T): H 9.162 9.162 8.720 0.442 RESID 57 (Q): N 127.368 127.368 125.800 1.568 RESID 57 (Q): HA 4.389 4.389 4.614 -0.225 RESID 57 (Q): C 175.254 175.254 175.340 -0.086 RESID 57 (Q): CA 55.285 55.285 54.356 0.929 RESID 57 (Q): CB 30.505 30.505 30.573 -0.068 RESID 57 (Q): H 8.638 8.638 8.597 0.041 RESID 58 (N): N 118.031 118.031 119.102 -1.071 RESID 58 (N): HA 4.840 4.840 4.892 -0.052 RESID 58 (N): CA 52.081 52.081 52.022 0.059 RESID 58 (N): CB 37.293 37.293 38.218 -0.925 RESID 58 (N): H 8.398 8.398 8.512 -0.114 RESID 59 (P): HA 4.615 4.615 4.565 0.050 RESID 59 (P): CA 63.453 63.453 62.652 0.801 RESID 59 (P): CB 32.262 32.262 32.149 0.113 RESID 60 (E): N 122.445 122.445 121.012 1.433 RESID 60 (E): HA 4.638 4.638 4.612 0.026 RESID 60 (E): C 175.574 175.574 175.437 0.137 RESID 60 (E): CA 54.797 54.797 55.109 -0.312 RESID 60 (E): CB 32.614 32.614 31.640 0.974 RESID 60 (E): H 8.704 8.704 8.500 0.204 RESID 61 (W): N 125.833 125.833 126.945 -1.112 RESID 61 (W): HA 5.060 5.060 5.100 -0.040 RESID 61 (W): C 176.651 176.651 176.429 0.222 RESID 61 (W): CA 57.163 57.163 55.914 1.249 RESID 61 (W): CB 30.886 30.886 30.483 0.403 RESID 61 (W): H 8.817 8.817 8.738 0.079 RESID 62 (S): N 120.682 120.682 121.817 -1.135 RESID 62 (S): HA 4.424 4.424 4.838 -0.414 RESID 62 (S): C 174.614 174.614 175.097 -0.483 RESID 62 (S): CA 57.422 57.422 57.244 0.178 RESID 62 (S): CB 64.113 64.113 63.016 1.097 RESID 62 (S): H 8.551 8.551 8.970 -0.419 RESID 63 (G): N 112.655 112.655 116.970 -4.315 RESID 63 (G): CA 46.488 46.488 46.808 -0.320 RESID 63 (G): H 6.895 6.895 8.830 -1.935 RESID 64 (S): HA 4.347 4.347 4.660 -0.313 RESID 64 (S): CA 59.027 59.027 57.999 1.028 RESID 64 (S): CB 63.975 63.975 64.385 -0.410 RESID 65 (K): N 120.463 120.463 123.211 -2.748 RESID 65 (K): HA 4.483 4.483 4.944 -0.461 RESID 65 (K): C 174.816 174.816 175.453 -0.637 RESID 65 (K): CA 54.862 54.862 54.465 0.397 RESID 65 (K): CB 35.788 35.788 33.921 1.867 RESID 65 (K): H 7.441 7.441 7.968 -0.527 RESID 66 (S): N 117.984 117.984 118.988 -1.004 RESID 66 (S): HA 4.999 4.999 4.916 0.083 RESID 66 (S): C 172.205 172.205 173.582 -1.377 RESID 66 (S): CA 57.739 57.739 57.102 0.637 RESID 66 (S): CB 64.876 64.876 65.633 -0.757 RESID 66 (S): H 8.522 8.522 8.322 0.200 RESID 67 (T): N 115.663 115.663 119.184 -3.521 RESID 67 (T): HA 5.608 5.608 4.636 0.972 RESID 67 (T): C 175.102 175.102 172.888 2.214 RESID 67 (T): CA 60.739 60.739 61.824 -1.085 RESID 67 (T): CB 72.013 72.013 71.043 0.970 RESID 67 (T): H 8.354 8.354 8.145 0.209 RESID 68 (I): N 127.394 127.394 128.012 -0.618 RESID 68 (I): HA 4.303 4.303 4.386 -0.083 RESID 68 (I): C 173.519 173.519 173.770 -0.251 RESID 68 (I): CA 61.276 61.276 59.135 2.142 RESID 68 (I): CB 43.127 43.127 41.775 1.352 RESID 68 (I): H 9.529 9.529 8.958 0.571 RESID 69 (V): N 125.903 125.903 127.904 -2.001 RESID 69 (V): HA 4.857 4.857 4.946 -0.089 RESID 69 (V): C 174.917 174.917 174.270 0.647 RESID 69 (V): CA 61.241 61.241 59.643 1.598 RESID 69 (V): CB 34.136 34.136 34.269 -0.133 RESID 69 (V): H 7.253 7.253 8.581 -1.328 RESID 70 (S): N 121.681 121.681 124.732 -3.051 RESID 70 (S): HA 5.397 5.397 5.687 -0.290 RESID 70 (S): C 173.047 173.047 173.276 -0.229 RESID 70 (S): CA 56.407 56.407 56.827 -0.420 RESID 70 (S): CB 64.832 64.832 65.452 -0.620 RESID 70 (S): H 9.302 9.302 9.343 -0.041 RESID 71 (K): N 127.421 127.421 125.322 2.099 RESID 71 (K): HA 5.360 5.360 4.950 0.410 RESID 71 (K): C 173.603 173.603 174.010 -0.407 RESID 71 (K): CA 54.771 54.771 54.867 -0.096 RESID 71 (K): CB 36.108 36.108 35.947 0.162 RESID 71 (K): H 9.029 9.029 9.154 -0.125 RESID 72 (L): N 124.252 124.252 125.246 -0.994 RESID 72 (L): HA 4.282 4.282 4.651 -0.369 RESID 72 (L): C 174.075 174.075 175.671 -1.596 RESID 72 (L): CA 53.000 53.000 52.428 0.571 RESID 72 (L): CB 41.516 41.516 43.698 -2.182 RESID 72 (L): H 8.407 8.407 8.991 -0.584 RESID 73 (K): N 128.141 128.141 128.863 -0.722 RESID 73 (K): HA 4.778 4.778 4.228 0.550 RESID 73 (K): C 176.331 176.331 174.732 1.599 RESID 73 (K): CA 55.250 55.250 56.417 -1.167 RESID 73 (K): CB 33.333 33.333 32.334 0.999 RESID 73 (K): H 8.090 8.090 8.824 -0.734 RESID 74 (V): N 121.453 121.453 123.216 -1.763 RESID 74 (V): HA 4.632 4.632 4.242 0.390 RESID 74 (V): C 175.590 175.590 174.587 1.003 RESID 74 (V): CA 58.455 58.455 59.443 -0.987 RESID 74 (V): CB 35.744 35.744 34.957 0.787 RESID 74 (V): H 8.730 8.730 8.182 0.548 RESID 75 (M): N 119.151 119.151 123.936 -4.785 RESID 75 (M): HA 4.560 4.560 4.599 -0.039 RESID 75 (M): CA 55.753 55.753 55.252 0.501 RESID 75 (M): CB 32.563 32.563 33.120 -0.557 RESID 75 (M): H 8.724 8.724 8.913 -0.189 RESID 76 (A): N 127.351 127.351 127.632 -0.281 RESID 76 (A): HA 3.742 3.742 4.073 -0.331 RESID 76 (A): C 178.487 178.487 180.097 -1.610 RESID 76 (A): CA 55.953 55.953 55.528 0.425 RESID 76 (A): CB 17.994 17.994 18.343 -0.349 RESID 76 (A): H 8.460 8.460 8.887 -0.427 RESID 77 (S): N 110.202 110.202 111.316 -1.114 RESID 77 (S): HA 4.149 4.149 4.276 -0.127 RESID 77 (S): C 176.550 176.550 176.647 -0.097 RESID 77 (S): CA 60.894 60.894 61.164 -0.270 RESID 77 (S): CB 61.996 61.996 62.865 -0.869 RESID 77 (S): H 8.460 8.460 8.483 -0.023 RESID 78 (E): N 124.828 124.828 122.441 2.387 RESID 78 (E): HA 4.150 4.150 4.234 -0.084 RESID 78 (E): C 179.599 179.599 178.647 0.952 RESID 78 (E): CA 59.118 59.118 58.869 0.249 RESID 78 (E): CB 31.372 31.372 29.356 2.016 RESID 78 (E): H 7.336 7.336 7.860 -0.524 RESID 79 (W): N 123.252 123.252 121.736 1.516 RESID 79 (W): HA 4.634 4.634 4.456 0.178 RESID 79 (W): CA 60.794 60.794 59.591 1.203 RESID 79 (W): CB 29.468 29.468 29.839 -0.371 RESID 79 (W): H 7.469 7.469 8.429 -0.960 RESID 80 (D): N 116.114 116.114 120.042 -3.928 RESID 80 (D): HA 4.293 4.293 4.383 -0.090 RESID 80 (D): C 177.174 177.174 177.823 -0.649 RESID 80 (D): CA 56.607 56.607 56.593 0.014 RESID 80 (D): CB 41.334 41.334 40.632 0.702 RESID 80 (D): H 8.816 8.816 8.194 0.622 RESID 81 (S): N 112.692 112.692 113.288 -0.596 RESID 81 (S): HA 4.338 4.338 4.476 -0.138 RESID 81 (S): C 175.203 175.203 175.198 0.005 RESID 81 (S): CA 59.645 59.645 57.482 2.163 RESID 81 (S): CB 64.055 64.055 63.791 0.265 RESID 81 (S): H 7.393 7.393 7.513 -0.120 RESID 82 (G): N 108.811 108.811 110.668 -1.857 RESID 82 (G): C 173.687 173.687 175.007 -1.320 RESID 82 (G): CA 46.220 46.220 45.485 0.735 RESID 82 (G): H 7.587 7.587 7.608 -0.021 RESID 83 (T): N 116.253 116.253 116.299 -0.046 RESID 83 (T): HA 3.668 3.668 4.130 -0.462 RESID 83 (T): C 170.908 170.908 174.624 -3.716 RESID 83 (T): CA 63.674 63.674 65.001 -1.327 RESID 83 (T): CB 70.037 70.037 69.445 0.592 RESID 83 (T): H 6.788 6.788 7.737 -0.949 RESID 84 (E): N 124.967 124.967 126.181 -1.214 RESID 84 (E): HA 4.677 4.677 4.915 -0.238 RESID 84 (E): C 174.462 174.462 175.581 -1.119 RESID 84 (E): CA 55.508 55.508 56.095 -0.587 RESID 84 (E): CB 32.044 32.044 31.485 0.558 RESID 84 (E): H 8.006 8.006 8.695 -0.689 RESID 85 (Y): N 127.327 127.327 120.690 6.637 RESID 85 (Y): HA 4.949 4.949 5.077 -0.128 RESID 85 (Y): C 174.563 174.563 174.668 -0.105 RESID 85 (Y): CA 58.449 58.449 57.371 1.078 RESID 85 (Y): CB 41.291 41.291 42.449 -1.158 RESID 85 (Y): H 8.993 8.993 8.731 0.262 RESID 86 (V): N 121.985 121.985 122.434 -0.449 RESID 86 (V): HA 4.884 4.884 4.843 0.041 RESID 86 (V): C 173.822 173.822 173.909 -0.087 RESID 86 (V): CA 60.701 60.701 60.572 0.129 RESID 86 (V): CB 35.536 35.536 34.875 0.661 RESID 86 (V): H 8.873 8.873 8.384 0.489 RESID 87 (C): N 127.376 127.376 127.234 0.142 RESID 87 (C): HA 3.909 3.909 4.724 -0.815 RESID 87 (C): C 171.211 171.211 173.152 -1.941 RESID 87 (C): CA 52.879 52.879 56.114 -3.235 RESID 87 (C): CB 44.008 44.008 27.131 16.877 RESID 87 (C): H 8.312 8.312 8.976 -0.664 RESID 88 (L): N 127.118 127.118 130.133 -3.015 RESID 88 (L): HA 4.946 4.946 5.694 -0.748 RESID 88 (L): C 173.957 173.957 175.422 -1.465 RESID 88 (L): CA 54.504 54.504 53.662 0.842 RESID 88 (L): CB 45.537 45.537 46.187 -0.650 RESID 88 (L): H 8.837 8.837 9.052 -0.215 RESID 89 (V): N 120.421 120.421 121.377 -0.956 RESID 89 (V): HA 4.864 4.864 4.805 0.059 RESID 89 (V): C 174.580 174.580 174.270 0.310 RESID 89 (V): CA 60.421 60.421 61.294 -0.873 RESID 89 (V): CB 34.505 34.505 35.425 -0.920 RESID 89 (V): H 8.687 8.687 9.077 -0.390 RESID 90 (E): N 122.482 122.482 125.196 -2.714 RESID 90 (E): HA 4.823 4.823 4.793 0.030 RESID 90 (E): C 174.664 174.664 174.185 0.479 RESID 90 (E): CA 54.202 54.202 54.137 0.065 RESID 90 (E): CB 34.685 34.685 33.453 1.232 RESID 90 (E): H 8.551 8.551 8.201 0.350 RESID 91 (D): N 119.348 119.348 121.129 -1.781 RESID 91 (D): HA 4.744 4.744 4.873 -0.129 RESID 91 (D): C 176.921 176.921 176.458 0.463 RESID 91 (D): CA 54.603 54.603 52.910 1.694 RESID 91 (D): CB 47.558 47.558 43.461 4.097 RESID 91 (D): H 7.980 7.980 8.420 -0.440 RESID 92 (S): N 121.504 121.504 117.595 3.909 RESID 92 (S): HA 4.158 4.158 4.267 -0.109 RESID 92 (S): C 175.574 175.574 175.220 0.354 RESID 92 (S): CA 61.803 61.803 60.602 1.200 RESID 92 (S): CB 62.911 62.911 62.982 -0.071 RESID 92 (S): H 7.973 7.973 8.888 -0.915 RESID 93 (E): N 121.008 121.008 119.549 1.459 RESID 93 (E): HA 4.289 4.289 4.365 -0.076 RESID 93 (E): C 176.517 176.517 176.591 -0.074 RESID 93 (E): CA 56.610 56.610 55.836 0.774 RESID 93 (E): CB 29.975 29.975 30.176 -0.201 RESID 93 (E): H 9.782 9.782 8.109 1.673 RESID 94 (L): N 121.375 121.375 122.261 -0.886 RESID 94 (L): HA 4.785 4.785 4.464 0.321 RESID 94 (L): CA 51.759 51.759 52.993 -1.234 RESID 94 (L): CB 42.854 42.854 41.889 0.965 RESID 94 (L): H 7.802 7.802 7.341 0.461 RESID 95 (P): HA 4.284 4.284 4.581 -0.297 RESID 95 (P): CA 64.807 64.807 63.585 1.222 RESID 95 (P): CB 32.300 32.300 32.265 0.035 RESID 96 (T): N 109.657 109.657 112.649 -2.992 RESID 96 (T): HA 4.499 4.499 4.649 -0.150 RESID 96 (T): CA 58.673 58.673 58.902 -0.229 RESID 96 (T): CB 70.994 70.994 70.038 0.956 RESID 96 (T): H 7.094 7.094 7.795 -0.701 RESID 97 (P): HA 4.746 4.746 4.779 -0.033 RESID 97 (P): CA 63.294 63.294 62.297 0.997 RESID 97 (P): CB 32.969 32.969 32.319 0.650 RESID 98 (V): N 122.997 122.997 117.975 5.022 RESID 98 (V): HA 4.208 4.208 4.572 -0.364 RESID 98 (V): C 173.923 173.923 174.511 -0.588 RESID 98 (V): CA 61.972 61.972 60.125 1.847 RESID 98 (V): CB 33.468 33.468 34.161 -0.693 RESID 98 (V): H 8.358 8.358 8.739 -0.381 RESID 99 (K): N 122.194 122.194 122.967 -0.773 RESID 99 (K): HA 5.482 5.482 5.601 -0.119 RESID 99 (K): C 174.984 174.984 174.994 -0.010 RESID 99 (K): CA 54.322 54.322 54.064 0.258 RESID 99 (K): CB 37.320 37.320 36.746 0.574 RESID 99 (K): H 8.340 8.340 8.132 0.208 RESID 100 (A): N 123.875 123.875 122.762 1.113 RESID 100 (A): HA 4.638 4.638 4.612 0.026 RESID 100 (A): C 174.243 174.243 174.831 -0.588 RESID 100 (A): CA 51.392 51.392 51.829 -0.437 RESID 100 (A): CB 23.012 23.012 21.978 1.034 RESID 100 (A): H 8.600 8.600 8.568 0.032 RESID 101 (S): N 114.189 114.189 116.057 -1.868 RESID 101 (S): HA 5.761 5.761 5.761 0.000 RESID 101 (S): C 173.519 173.519 173.776 -0.257 RESID 101 (S): CA 56.346 56.346 56.236 0.110 RESID 101 (S): CB 67.504 67.504 65.505 1.999 RESID 101 (S): H 8.367 8.367 8.373 -0.006 RESID 102 (I): N 121.742 121.742 124.821 -3.079 RESID 102 (I): HA 4.778 4.778 4.558 0.220 RESID 102 (I): C 170.824 170.824 174.019 -3.195 RESID 102 (I): CA 61.198 61.198 60.034 1.164 RESID 102 (I): CB 41.820 41.820 42.132 -0.312 RESID 102 (I): H 9.317 9.317 9.259 0.058 RESID 103 (R): N 120.111 120.111 125.329 -5.218 RESID 103 (R): HA 4.581 4.581 4.687 -0.106 RESID 103 (R): C 174.411 174.411 174.809 -0.398 RESID 103 (R): CA 54.474 54.474 54.020 0.454 RESID 103 (R): CB 34.589 34.589 33.314 1.275 RESID 103 (R): H 7.525 7.525 8.471 -0.946 RESID 104 (K): N 126.177 126.177 122.485 3.692 RESID 104 (K): HA 3.614 3.614 3.512 0.102 RESID 104 (K): C 175.287 175.287 175.208 0.079 RESID 104 (K): CA 58.288 58.288 55.800 2.488 RESID 104 (K): CB 32.169 32.169 31.247 0.922 RESID 104 (K): H 9.077 9.077 8.337 0.740 N HA C CA CB H RESID 3 (R): ----- -0.026 ----- 0.126 0.383 ----- RESID 4 (Q): 3.733 -0.022 0.277 -0.096 0.220 0.624 RESID 5 (T): -0.661 -0.091 0.387 1.329 0.061 0.438 RESID 6 (D): -1.219 0.013 -0.390 0.870 -0.306 -0.022 RESID 7 (I): -4.124 -0.057 -1.075 -0.019 -0.577 -0.735 RESID 8 (S): -3.133 -0.090 0.026 -0.113 0.379 0.047 RESID 9 (V): -1.088 -0.293 0.328 1.137 -0.639 -0.161 RESID 10 (S): -3.100 -0.002 -0.716 0.305 -0.431 -0.096 RESID 11 (L): 0.367 0.450 -1.155 -0.613 3.420 -0.193 RESID 12 (L): -0.291 -0.129 0.131 -0.128 0.857 -0.394 RESID 13 (K): -2.905 -0.470 ----- 0.088 -0.165 -0.432 RESID 15 (P): ----- -0.062 ----- 0.021 -0.434 ----- RESID 16 (F): -1.101 -0.414 ----- 3.307 0.480 -0.392 RESID 19 (I): ----- -0.247 ----- 3.376 0.016 0.263 RESID 20 (W): -3.111 0.092 -1.929 -0.795 0.076 0.540 RESID 21 (T): 4.800 0.020 ----- ----- 0.391 0.192 RESID 23 (Q): 3.687 -0.503 ----- 3.082 -3.859 0.894 RESID 24 (T): -0.348 0.200 ----- 0.022 2.444 -0.695 RESID 25 (A): ----- -0.083 ----- 2.891 2.015 ----- RESID 26 (T): 0.892 ----- ----- ----- 0.687 0.524 RESID 27 (I): ----- -0.398 ----- 1.004 -1.097 0.586 RESID 28 (V): 3.510 -0.160 -0.501 1.795 -0.843 -0.942 RESID 29 (C): 0.845 -0.063 -0.972 -3.072 14.340 0.204 RESID 30 (E): -2.565 -0.427 ----- 1.187 -0.568 0.053 RESID 31 (I): 6.901 -0.433 0.931 2.584 0.724 0.024 RESID 32 (V): 1.388 0.772 1.494 0.520 1.287 0.081 RESID 33 (Y): 2.884 0.008 -1.464 0.860 1.141 0.367 RESID 34 (S): -3.534 -0.129 0.347 0.150 -0.784 -0.441 RESID 35 (D): -0.177 -0.026 -0.203 1.073 -0.419 -0.080 RESID 36 (L): -0.213 0.143 0.032 1.360 0.007 -0.240 RESID 37 (E): 1.184 0.093 1.207 1.389 1.488 0.925 RESID 38 (N): 4.363 0.446 -0.933 -0.803 2.300 0.624 RESID 39 (I): -3.368 0.232 0.041 0.427 -0.171 -0.800 RESID 40 (K): 0.700 -0.308 -0.928 0.233 2.050 0.670 RESID 41 (V): -5.192 0.133 0.581 -0.320 0.728 -0.693 RESID 42 (F): -2.120 -0.121 -1.024 -0.652 -1.232 0.326 RESID 43 (W): -6.716 0.480 3.349 0.389 -0.566 0.546 RESID 44 (Q): -2.499 0.459 1.116 -0.365 0.096 0.785 RESID 45 (V): -4.949 0.013 1.441 1.910 2.319 -0.161 RESID 46 (N): 3.376 0.004 -0.234 0.084 0.058 0.468 RESID 47 (G): -0.173 ----- -0.430 0.088 ----- 0.611 RESID 48 (V): -3.120 0.062 -0.011 0.286 2.216 -0.123 RESID 49 (E): 2.073 0.457 -0.498 -0.259 -0.802 0.007 RESID 50 (R): 1.908 ----- ----- -1.074 1.735 0.592 RESID 51 (K): -0.749 0.346 ----- 0.489 1.321 0.299 RESID 52 (K): 1.912 0.155 -0.362 0.031 0.607 -0.646 RESID 53 (G): 6.501 ----- 0.797 0.746 ----- 0.353 RESID 54 (V): -1.066 -0.063 1.860 1.263 0.480 -0.525 RESID 55 (E): -1.369 -0.015 -0.303 1.042 0.977 0.021 RESID 56 (T): 5.159 0.312 ----- -0.467 0.214 0.442 RESID 57 (Q): 1.568 -0.225 -0.086 0.929 -0.068 0.041 RESID 58 (N): -1.071 -0.052 ----- 0.059 -0.925 -0.114 RESID 59 (P): ----- 0.050 ----- 0.801 0.113 ----- RESID 60 (E): 1.433 0.026 0.137 -0.312 0.974 0.204 RESID 61 (W): -1.112 -0.040 0.222 1.249 0.403 0.079 RESID 62 (S): -1.135 -0.414 -0.483 0.178 1.097 -0.419 RESID 63 (G): -4.315 ----- ----- -0.320 ----- -1.935 RESID 64 (S): ----- -0.313 ----- 1.028 -0.410 ----- RESID 65 (K): -2.748 -0.461 -0.637 0.397 1.867 -0.527 RESID 66 (S): -1.004 0.083 -1.377 0.637 -0.757 0.200 RESID 67 (T): -3.521 0.972 2.214 -1.085 0.970 0.209 RESID 68 (I): -0.618 -0.083 -0.251 2.142 1.352 0.571 RESID 69 (V): -2.001 -0.089 0.647 1.598 -0.133 -1.328 RESID 70 (S): -3.051 -0.290 -0.229 -0.420 -0.620 -0.041 RESID 71 (K): 2.099 0.410 -0.407 -0.096 0.162 -0.125 RESID 72 (L): -0.994 -0.369 -1.596 0.571 -2.182 -0.584 RESID 73 (K): -0.722 0.550 1.599 -1.167 0.999 -0.734 RESID 74 (V): -1.763 0.390 1.003 -0.987 0.787 0.548 RESID 75 (M): -4.785 -0.039 ----- 0.501 -0.557 -0.189 RESID 76 (A): -0.281 -0.331 -1.610 0.425 -0.349 -0.427 RESID 77 (S): -1.114 -0.127 -0.097 -0.270 -0.869 -0.023 RESID 78 (E): 2.387 -0.084 0.952 0.249 2.016 -0.524 RESID 79 (W): 1.516 0.178 ----- 1.203 -0.371 -0.960 RESID 80 (D): -3.928 -0.090 -0.649 0.014 0.702 0.622 RESID 81 (S): -0.596 -0.138 0.005 2.163 0.265 -0.120 RESID 82 (G): -1.857 ----- -1.320 0.735 ----- -0.021 RESID 83 (T): -0.046 -0.462 -3.716 -1.327 0.592 -0.949 RESID 84 (E): -1.214 -0.238 -1.119 -0.587 0.558 -0.689 RESID 85 (Y): 6.637 -0.128 -0.105 1.078 -1.158 0.262 RESID 86 (V): -0.449 0.041 -0.087 0.129 0.661 0.489 RESID 87 (C): 0.142 -0.815 -1.941 -3.235 16.877 -0.664 RESID 88 (L): -3.015 -0.748 -1.465 0.842 -0.650 -0.215 RESID 89 (V): -0.956 0.059 0.310 -0.873 -0.920 -0.390 RESID 90 (E): -2.714 0.030 0.479 0.065 1.232 0.350 RESID 91 (D): -1.781 -0.129 0.463 1.694 4.097 -0.440 RESID 92 (S): 3.909 -0.109 0.354 1.200 -0.071 -0.915 RESID 93 (E): 1.459 -0.076 -0.074 0.774 -0.201 1.673 RESID 94 (L): -0.886 0.321 ----- -1.234 0.965 0.461 RESID 95 (P): ----- -0.297 ----- 1.222 0.035 ----- RESID 96 (T): -2.992 -0.150 ----- -0.229 0.956 -0.701 RESID 97 (P): ----- -0.033 ----- 0.997 0.650 ----- RESID 98 (V): 5.022 -0.364 -0.588 1.847 -0.693 -0.381 RESID 99 (K): -0.773 -0.119 -0.010 0.258 0.574 0.208 RESID 100 (A): 1.113 0.026 -0.588 -0.437 1.034 0.032 RESID 101 (S): -1.868 0.000 -0.257 0.110 1.999 -0.006 RESID 102 (I): -3.079 0.220 -3.195 1.164 -0.312 0.058 RESID 103 (R): -5.218 -0.106 -0.398 0.454 1.275 -0.946 RESID 104 (K): 3.692 0.102 0.079 2.488 0.922 0.740 DATA CS_STAT_INFO N RMS: 2.887 ppm Count: 89 Average Difference: 0.375 +/- 2.878 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 102 Average Difference: 0.024 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.114 ppm Count: 73 Average Difference: 0.173 +/- 1.108 ppm DATA CS_STAT_INFO CA RMS: 1.216 ppm Count: 97 Average Difference: -0.435 +/- 1.141 ppm DATA CS_STAT_INFO CB RMS: 2.576 ppm Count: 94 Average Difference: -0.697 +/- 2.494 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 91 Average Difference: 0.043 +/- 0.569 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 43.533 43.533 45.333 -1.800 RESID 3 (R): HA 4.368 4.368 4.109 0.259 RESID 3 (R): CA 56.394 56.394 58.072 -1.678 RESID 3 (R): CB 31.358 31.358 30.191 1.167 RESID 4 (Q): N 122.771 122.771 117.291 5.480 RESID 4 (Q): HA 4.393 4.393 4.396 -0.003 RESID 4 (Q): C 175.843 175.843 176.503 -0.660 RESID 4 (Q): CA 56.155 56.155 56.797 -0.642 RESID 4 (Q): CB 29.413 29.413 29.484 -0.071 RESID 4 (Q): H 8.899 8.899 8.170 0.729 RESID 5 (T): N 115.866 115.866 116.419 -0.553 RESID 5 (T): HA 4.276 4.276 4.482 -0.206 RESID 5 (T): C 173.957 173.957 173.306 0.651 RESID 5 (T): CA 62.295 62.295 61.319 0.976 RESID 5 (T): CB 69.957 69.957 68.324 1.633 RESID 5 (T): H 8.063 8.063 7.925 0.138 RESID 6 (D): N 124.653 124.653 130.034 -5.381 RESID 6 (D): HA 4.750 4.750 4.769 -0.019 RESID 6 (D): C 174.159 174.159 174.424 -0.265 RESID 6 (D): CA 54.022 54.022 53.752 0.270 RESID 6 (D): CB 41.741 41.741 41.809 -0.068 RESID 6 (D): H 8.499 8.499 8.387 0.112 RESID 7 (I): N 119.741 119.741 126.318 -6.577 RESID 7 (I): HA 4.992 4.992 4.851 0.141 RESID 7 (I): C 173.334 173.334 174.186 -0.852 RESID 7 (I): CA 60.213 60.213 59.993 0.220 RESID 7 (I): CB 40.206 40.206 40.852 -0.646 RESID 7 (I): H 7.799 7.799 8.131 -0.332 RESID 8 (S): N 121.920 121.920 125.948 -4.028 RESID 8 (S): HA 4.694 4.694 4.908 -0.214 RESID 8 (S): C 172.508 172.508 172.308 0.200 RESID 8 (S): CA 56.801 56.801 57.036 -0.235 RESID 8 (S): CB 65.356 65.356 64.379 0.977 RESID 8 (S): H 8.850 8.850 8.953 -0.103 RESID 9 (V): N 125.845 125.845 127.154 -1.309 RESID 9 (V): HA 4.609 4.609 4.617 -0.008 RESID 9 (V): C 174.647 174.647 174.855 -0.208 RESID 9 (V): CA 61.730 61.730 60.638 1.092 RESID 9 (V): CB 34.372 34.372 33.051 1.321 RESID 9 (V): H 8.452 8.452 8.743 -0.291 RESID 10 (S): N 121.312 121.312 125.660 -4.348 RESID 10 (S): HA 4.725 4.725 4.872 -0.147 RESID 10 (S): C 171.784 171.784 172.766 -0.982 RESID 10 (S): CA 57.060 57.060 57.017 0.042 RESID 10 (S): CB 65.764 65.764 65.561 0.203 RESID 10 (S): H 8.624 8.624 9.053 -0.429 RESID 11 (L): N 124.101 124.101 126.225 -2.124 RESID 11 (L): HA 5.475 5.475 4.850 0.625 RESID 11 (L): C 175.894 175.894 176.126 -0.232 RESID 11 (L): CA 53.556 53.556 54.068 -0.512 RESID 11 (L): CB 46.405 46.405 43.447 2.958 RESID 11 (L): H 8.443 8.443 8.733 -0.290 RESID 12 (L): N 124.363 124.363 127.607 -3.244 RESID 12 (L): HA 4.579 4.579 4.785 -0.206 RESID 12 (L): C 175.708 175.708 174.706 1.002 RESID 12 (L): CA 53.664 53.664 53.441 0.223 RESID 12 (L): CB 43.727 43.727 44.577 -0.850 RESID 12 (L): H 8.977 8.977 9.265 -0.288 RESID 13 (K): N 121.228 121.228 126.757 -5.529 RESID 13 (K): HA 4.016 4.016 4.460 -0.444 RESID 13 (K): CA 54.332 54.332 53.673 0.659 RESID 13 (K): CB 31.787 31.787 31.542 0.245 RESID 13 (K): H 8.151 8.151 8.374 -0.223 RESID 15 (P): HA 4.423 4.423 4.590 -0.167 RESID 15 (P): CA 62.405 62.405 62.522 -0.117 RESID 15 (P): CB 31.948 31.948 31.899 0.049 RESID 16 (F): N 123.773 123.773 124.671 -0.898 RESID 16 (F): HA 4.067 4.067 4.526 -0.459 RESID 16 (F): CA 60.874 60.874 58.862 2.012 RESID 16 (F): CB 39.063 39.063 40.441 -1.378 RESID 16 (F): H 8.348 8.348 8.458 -0.110 RESID 19 (I): HA 3.764 3.764 3.826 -0.062 RESID 19 (I): CA 64.709 64.709 61.746 2.963 RESID 19 (I): CB 38.630 38.630 37.966 0.664 RESID 19 (I): H 8.268 8.268 8.142 0.126 RESID 20 (W): N 119.035 119.035 121.256 -2.221 RESID 20 (W): HA 4.942 4.942 4.673 0.269 RESID 20 (W): C 173.974 173.974 175.284 -1.310 RESID 20 (W): CA 55.508 55.508 55.397 0.111 RESID 20 (W): CB 29.892 29.892 30.056 -0.164 RESID 20 (W): H 8.275 8.275 7.208 1.067 RESID 21 (T): N 122.056 122.056 119.991 2.065 RESID 21 (T): HA 4.585 4.585 4.150 0.435 RESID 21 (T): CB 70.303 70.303 69.652 0.651 RESID 21 (T): H 8.470 8.470 8.520 -0.050 RESID 23 (Q): N 123.024 123.024 122.722 0.302 RESID 23 (Q): HA 4.149 4.149 4.311 -0.162 RESID 23 (Q): CA 58.179 58.179 57.077 1.102 RESID 23 (Q): CB 26.860 26.860 29.241 -2.381 RESID 23 (Q): H 8.638 8.638 8.050 0.588 RESID 24 (T): N 110.779 110.779 109.302 1.477 RESID 24 (T): HA 4.785 4.785 4.679 0.106 RESID 24 (T): CA 60.278 60.278 59.650 0.628 RESID 24 (T): CB 72.143 72.143 71.569 0.574 RESID 24 (T): H 7.402 7.402 7.245 0.157 RESID 25 (A): HA 4.093 4.093 4.464 -0.371 RESID 25 (A): CA 53.882 53.882 51.553 2.329 RESID 25 (A): CB 19.459 19.459 19.267 0.192 RESID 26 (T): N 116.103 116.103 115.889 0.214 RESID 26 (T): CB 69.894 69.894 69.063 0.831 RESID 26 (T): H 7.874 7.874 7.438 0.436 RESID 27 (I): HA 3.717 3.717 4.095 -0.378 RESID 27 (I): CA 60.996 60.996 60.048 0.948 RESID 27 (I): CB 39.127 39.127 40.196 -1.069 RESID 27 (I): H 8.853 8.853 8.275 0.578 RESID 28 (V): N 125.545 125.545 121.990 3.555 RESID 28 (V): HA 4.651 4.651 4.735 -0.084 RESID 28 (V): C 173.536 173.536 174.001 -0.465 RESID 28 (V): CA 62.257 62.257 60.603 1.654 RESID 28 (V): CB 34.186 34.186 35.750 -1.564 RESID 28 (V): H 7.502 7.502 8.561 -1.059 RESID 29 (C): N 128.977 128.977 128.200 0.777 RESID 29 (C): HA 5.182 5.182 5.138 0.044 RESID 29 (C): C 172.070 172.070 173.223 -1.153 RESID 29 (C): CA 53.381 53.381 56.675 -3.295 RESID 29 (C): CB 43.709 43.709 28.269 15.440 RESID 29 (C): H 9.907 9.907 9.577 0.330 RESID 30 (E): N 126.688 126.688 130.511 -3.823 RESID 30 (E): HA 4.852 4.852 4.858 -0.006 RESID 30 (E): CA 55.742 55.742 55.219 0.523 RESID 30 (E): CB 32.387 32.387 31.782 0.606 RESID 30 (E): H 9.217 9.217 9.274 -0.057 RESID 31 (I): N 130.021 130.021 125.925 4.096 RESID 31 (I): HA 4.944 4.944 4.987 -0.043 RESID 31 (I): C 174.580 174.580 174.073 0.507 RESID 31 (I): CA 60.795 60.795 59.569 1.226 RESID 31 (I): CB 40.658 40.658 40.157 0.501 RESID 31 (I): H 9.119 9.119 8.583 0.536 RESID 32 (V): N 127.671 127.671 125.568 2.103 RESID 32 (V): HA 5.224 5.224 4.745 0.479 RESID 32 (V): C 176.331 176.331 174.699 1.632 RESID 32 (V): CA 61.204 61.204 60.238 0.966 RESID 32 (V): CB 34.236 34.236 33.250 0.986 RESID 32 (V): H 8.723 8.723 8.702 0.021 RESID 33 (Y): N 125.563 125.563 122.305 3.258 RESID 33 (Y): HA 5.385 5.385 5.405 -0.020 RESID 33 (Y): C 172.424 172.424 173.506 -1.082 RESID 33 (Y): CA 56.468 56.468 55.125 1.343 RESID 33 (Y): CB 41.612 41.612 40.498 1.114 RESID 33 (Y): H 9.114 9.114 8.854 0.260 RESID 34 (S): N 111.556 111.556 115.132 -3.576 RESID 34 (S): HA 4.749 4.749 4.669 0.080 RESID 34 (S): C 174.108 174.108 174.003 0.105 RESID 34 (S): CA 57.900 57.900 57.472 0.428 RESID 34 (S): CB 65.956 65.956 64.921 1.035 RESID 34 (S): H 8.342 8.342 8.787 -0.445 RESID 35 (D): N 118.304 118.304 122.825 -4.521 RESID 35 (D): HA 4.365 4.365 4.491 -0.126 RESID 35 (D): C 175.018 175.018 174.695 0.323 RESID 35 (D): CA 56.801 56.801 55.515 1.286 RESID 35 (D): CB 40.357 40.357 40.562 -0.205 RESID 35 (D): H 8.672 8.672 8.775 -0.103 RESID 36 (L): N 117.764 117.764 119.104 -1.340 RESID 36 (L): HA 4.524 4.524 4.328 0.196 RESID 36 (L): C 177.157 177.157 176.992 0.165 RESID 36 (L): CA 55.171 55.171 53.947 1.224 RESID 36 (L): CB 43.283 43.283 43.195 0.088 RESID 36 (L): H 7.357 7.357 7.680 -0.323 RESID 37 (E): N 120.855 120.855 119.928 0.927 RESID 37 (E): HA 4.462 4.462 4.462 -0.000 RESID 37 (E): C 176.584 176.584 175.227 1.357 RESID 37 (E): CA 57.020 57.020 54.327 2.693 RESID 37 (E): CB 32.512 32.512 30.979 1.534 RESID 37 (E): H 9.557 9.557 8.642 0.915 RESID 38 (N): N 122.459 122.459 118.441 4.018 RESID 38 (N): HA 4.934 4.934 4.482 0.452 RESID 38 (N): C 174.192 174.192 175.509 -1.317 RESID 38 (N): CA 52.794 52.794 53.588 -0.794 RESID 38 (N): CB 40.087 40.087 38.053 2.034 RESID 38 (N): H 9.124 9.124 8.433 0.691 RESID 39 (I): N 119.708 119.708 122.622 -2.914 RESID 39 (I): HA 4.160 4.160 4.148 0.012 RESID 39 (I): C 176.416 176.416 176.462 -0.046 RESID 39 (I): CA 62.166 62.166 61.627 0.539 RESID 39 (I): CB 38.218 38.218 38.352 -0.134 RESID 39 (I): H 7.252 7.252 8.058 -0.806 RESID 40 (K): N 128.321 128.321 127.793 0.528 RESID 40 (K): HA 4.403 4.403 4.597 -0.194 RESID 40 (K): C 173.755 173.755 174.970 -1.215 RESID 40 (K): CA 55.056 55.056 55.549 -0.493 RESID 40 (K): CB 36.010 36.010 33.613 2.397 RESID 40 (K): H 8.760 8.760 8.700 0.060 RESID 41 (V): N 121.679 121.679 126.013 -4.334 RESID 41 (V): HA 4.760 4.760 4.837 -0.077 RESID 41 (V): C 175.405 175.405 175.181 0.224 RESID 41 (V): CA 60.873 60.873 61.377 -0.504 RESID 41 (V): CB 33.886 33.886 33.723 0.163 RESID 41 (V): H 7.902 7.902 8.595 -0.693 RESID 42 (F): N 126.800 126.800 126.030 0.770 RESID 42 (F): HA 4.869 4.869 5.083 -0.214 RESID 42 (F): C 172.340 172.340 173.522 -1.182 RESID 42 (F): CA 56.090 56.090 56.934 -0.844 RESID 42 (F): CB 41.990 41.990 43.636 -1.646 RESID 42 (F): H 9.352 9.352 8.846 0.506 RESID 43 (W): N 119.314 119.314 124.584 -5.270 RESID 43 (W): HA 5.735 5.735 5.413 0.322 RESID 43 (W): C 177.393 177.393 173.995 3.398 RESID 43 (W): CA 55.896 55.896 55.479 0.417 RESID 43 (W): CB 32.055 32.055 33.042 -0.987 RESID 43 (W): H 8.847 8.847 7.897 0.950 RESID 44 (Q): N 118.782 118.782 121.391 -2.609 RESID 44 (Q): HA 5.004 5.004 4.504 0.500 RESID 44 (Q): C 175.035 175.035 173.808 1.227 RESID 44 (Q): CA 54.163 54.163 54.582 -0.419 RESID 44 (Q): CB 33.065 33.065 32.932 0.133 RESID 44 (Q): H 9.376 9.376 8.577 0.799 RESID 45 (V): N 121.659 121.659 127.296 -5.637 RESID 45 (V): HA 4.406 4.406 4.844 -0.438 RESID 45 (V): C 176.921 176.921 175.604 1.317 RESID 45 (V): CA 61.827 61.827 59.564 2.263 RESID 45 (V): CB 34.260 34.260 32.233 2.027 RESID 45 (V): H 8.796 8.796 8.882 -0.086 RESID 46 (N): N 128.796 128.796 125.731 3.065 RESID 46 (N): HA 4.383 4.383 4.611 -0.228 RESID 46 (N): C 175.523 175.523 175.920 -0.397 RESID 46 (N): CA 54.279 54.279 54.245 0.034 RESID 46 (N): CB 37.485 37.485 36.914 0.571 RESID 46 (N): H 9.628 9.628 9.022 0.606 RESID 47 (G): N 102.032 102.032 102.569 -0.537 RESID 47 (G): C 173.519 173.519 174.180 -0.661 RESID 47 (G): CA 45.473 45.473 45.394 0.079 RESID 47 (G): H 8.820 8.820 8.562 0.258 RESID 48 (V): N 120.265 120.265 123.145 -2.880 RESID 48 (V): HA 4.255 4.255 4.186 0.069 RESID 48 (V): C 175.691 175.691 175.337 0.354 RESID 48 (V): CA 61.080 61.080 60.687 0.393 RESID 48 (V): CB 34.420 34.420 32.424 1.996 RESID 48 (V): H 7.529 7.529 7.659 -0.130 RESID 49 (E): N 128.059 128.059 126.989 1.070 RESID 49 (E): HA 4.737 4.737 4.170 0.567 RESID 49 (E): C 175.927 175.927 176.342 -0.415 RESID 49 (E): CA 57.835 57.835 57.120 0.715 RESID 49 (E): CB 29.551 29.551 30.776 -1.225 RESID 49 (E): H 8.851 8.851 8.879 -0.028 RESID 50 (R): N 128.391 128.391 127.489 0.902 RESID 50 (R): CA 54.280 54.280 55.197 -0.917 RESID 50 (R): CB 32.304 32.304 30.883 1.421 RESID 50 (R): H 8.704 8.704 7.968 0.736 RESID 51 (K): N 124.441 124.441 121.651 2.790 RESID 51 (K): HA 4.529 4.529 4.224 0.305 RESID 51 (K): CA 56.868 56.868 55.720 1.148 RESID 51 (K): CB 34.604 34.604 32.786 1.818 RESID 51 (K): H 8.772 8.772 8.476 0.296 RESID 52 (K): N 122.374 122.374 120.278 2.096 RESID 52 (K): HA 4.197 4.197 4.052 0.145 RESID 52 (K): C 176.921 176.921 177.853 -0.932 RESID 52 (K): CA 57.479 57.479 57.124 0.355 RESID 52 (K): CB 33.042 33.042 32.506 0.536 RESID 52 (K): H 7.752 7.752 8.364 -0.612 RESID 53 (G): N 112.970 112.970 105.444 7.526 RESID 53 (G): C 173.872 173.872 173.086 0.786 RESID 53 (G): CA 45.656 45.656 44.909 0.747 RESID 53 (G): H 8.832 8.832 8.295 0.537 RESID 54 (V): N 120.474 120.474 121.092 -0.618 RESID 54 (V): HA 4.483 4.483 4.532 -0.050 RESID 54 (V): C 176.870 176.870 175.532 1.338 RESID 54 (V): CA 62.101 62.101 61.761 0.340 RESID 54 (V): CB 33.587 33.587 31.851 1.736 RESID 54 (V): H 7.004 7.004 7.715 -0.711 RESID 55 (E): N 129.276 129.276 129.187 0.089 RESID 55 (E): HA 4.717 4.717 4.672 0.045 RESID 55 (E): C 175.068 175.068 175.359 -0.291 RESID 55 (E): CA 55.831 55.831 54.713 1.118 RESID 55 (E): CB 32.917 32.917 32.150 0.767 RESID 55 (E): H 9.091 9.091 9.073 0.018 RESID 56 (T): N 126.675 126.675 117.647 9.028 RESID 56 (T): HA 4.881 4.881 5.038 -0.157 RESID 56 (T): CA 62.268 62.268 61.177 1.091 RESID 56 (T): CB 69.679 69.679 69.504 0.175 RESID 56 (T): H 9.162 9.162 8.658 0.504 RESID 57 (Q): N 127.368 127.368 125.746 1.622 RESID 57 (Q): HA 4.389 4.389 4.384 0.005 RESID 57 (Q): C 175.254 175.254 175.980 -0.726 RESID 57 (Q): CA 55.285 55.285 55.240 0.045 RESID 57 (Q): CB 30.505 30.505 30.432 0.073 RESID 57 (Q): H 8.638 8.638 8.693 -0.055 RESID 58 (N): N 118.031 118.031 122.082 -4.051 RESID 58 (N): HA 4.840 4.840 4.729 0.111 RESID 58 (N): CA 52.081 52.081 51.590 0.492 RESID 58 (N): CB 37.293 37.293 38.939 -1.646 RESID 58 (N): H 8.398 8.398 8.615 -0.217 RESID 59 (P): HA 4.615 4.615 4.401 0.214 RESID 59 (P): CA 63.453 63.453 63.765 -0.312 RESID 59 (P): CB 32.262 32.262 32.423 -0.161 RESID 60 (E): N 122.445 122.445 123.543 -1.098 RESID 60 (E): HA 4.638 4.638 4.737 -0.099 RESID 60 (E): C 175.574 175.574 175.514 0.060 RESID 60 (E): CA 54.797 54.797 54.578 0.219 RESID 60 (E): CB 32.614 32.614 32.695 -0.081 RESID 60 (E): H 8.704 8.704 8.669 0.035 RESID 61 (W): N 125.833 125.833 129.443 -3.610 RESID 61 (W): HA 5.060 5.060 5.001 0.059 RESID 61 (W): C 176.651 176.651 175.704 0.947 RESID 61 (W): CA 57.163 57.163 56.837 0.326 RESID 61 (W): CB 30.886 30.886 29.795 1.091 RESID 61 (W): H 8.817 8.817 8.883 -0.066 RESID 62 (S): N 120.682 120.682 124.663 -3.981 RESID 62 (S): HA 4.424 4.424 4.806 -0.382 RESID 62 (S): C 174.614 174.614 175.093 -0.479 RESID 62 (S): CA 57.422 57.422 58.184 -0.763 RESID 62 (S): CB 64.113 64.113 63.112 1.001 RESID 62 (S): H 8.551 8.551 8.545 0.006 RESID 63 (G): N 112.655 112.655 117.133 -4.478 RESID 63 (G): CA 46.488 46.488 46.763 -0.275 RESID 63 (G): H 6.895 6.895 8.716 -1.821 RESID 64 (S): HA 4.347 4.347 5.040 -0.693 RESID 64 (S): CA 59.027 59.027 58.029 0.998 RESID 64 (S): CB 63.975 63.975 63.828 0.147 RESID 65 (K): N 120.463 120.463 120.950 -0.487 RESID 65 (K): HA 4.483 4.483 4.579 -0.096 RESID 65 (K): C 174.816 174.816 174.392 0.424 RESID 65 (K): CA 54.862 54.862 54.522 0.340 RESID 65 (K): CB 35.788 35.788 35.974 -0.186 RESID 65 (K): H 7.441 7.441 7.869 -0.428 RESID 66 (S): N 117.984 117.984 115.852 2.132 RESID 66 (S): HA 4.999 4.999 4.243 0.756 RESID 66 (S): C 172.205 172.205 173.270 -1.065 RESID 66 (S): CA 57.739 57.739 57.726 0.013 RESID 66 (S): CB 64.876 64.876 64.498 0.378 RESID 66 (S): H 8.522 8.522 8.590 -0.068 RESID 67 (T): N 115.663 115.663 120.064 -4.401 RESID 67 (T): HA 5.608 5.608 4.785 0.823 RESID 67 (T): C 175.102 175.102 172.969 2.133 RESID 67 (T): CA 60.739 60.739 61.686 -0.947 RESID 67 (T): CB 72.013 72.013 70.297 1.716 RESID 67 (T): H 8.354 8.354 8.556 -0.202 RESID 68 (I): N 127.394 127.394 128.651 -1.257 RESID 68 (I): HA 4.303 4.303 4.432 -0.129 RESID 68 (I): C 173.519 173.519 173.952 -0.433 RESID 68 (I): CA 61.276 61.276 59.557 1.719 RESID 68 (I): CB 43.127 43.127 41.321 1.806 RESID 68 (I): H 9.529 9.529 8.788 0.741 RESID 69 (V): N 125.903 125.903 127.908 -2.005 RESID 69 (V): HA 4.857 4.857 4.550 0.307 RESID 69 (V): C 174.917 174.917 175.184 -0.267 RESID 69 (V): CA 61.241 61.241 61.352 -0.111 RESID 69 (V): CB 34.136 34.136 33.158 0.978 RESID 69 (V): H 7.253 7.253 8.534 -1.281 RESID 70 (S): N 121.681 121.681 124.820 -3.139 RESID 70 (S): HA 5.397 5.397 5.164 0.233 RESID 70 (S): C 173.047 173.047 172.873 0.174 RESID 70 (S): CA 56.407 56.407 57.964 -1.556 RESID 70 (S): CB 64.832 64.832 64.237 0.595 RESID 70 (S): H 9.302 9.302 9.361 -0.059 RESID 71 (K): N 127.421 127.421 127.678 -0.257 RESID 71 (K): HA 5.360 5.360 5.007 0.353 RESID 71 (K): C 173.603 173.603 174.070 -0.467 RESID 71 (K): CA 54.771 54.771 54.732 0.039 RESID 71 (K): CB 36.108 36.108 35.866 0.242 RESID 71 (K): H 9.029 9.029 9.129 -0.100 RESID 72 (L): N 124.252 124.252 124.880 -0.628 RESID 72 (L): HA 4.282 4.282 4.600 -0.318 RESID 72 (L): C 174.075 174.075 175.240 -1.165 RESID 72 (L): CA 53.000 53.000 52.855 0.145 RESID 72 (L): CB 41.516 41.516 43.957 -2.441 RESID 72 (L): H 8.407 8.407 8.950 -0.543 RESID 73 (K): N 128.141 128.141 128.004 0.137 RESID 73 (K): HA 4.778 4.778 4.367 0.411 RESID 73 (K): C 176.331 176.331 174.492 1.839 RESID 73 (K): CA 55.250 55.250 55.762 -0.512 RESID 73 (K): CB 33.333 33.333 32.900 0.433 RESID 73 (K): H 8.090 8.090 8.702 -0.612 RESID 74 (V): N 121.453 121.453 123.487 -2.034 RESID 74 (V): HA 4.632 4.632 4.347 0.285 RESID 74 (V): C 175.590 175.590 174.215 1.375 RESID 74 (V): CA 58.455 58.455 59.892 -1.437 RESID 74 (V): CB 35.744 35.744 35.262 0.482 RESID 74 (V): H 8.730 8.730 8.168 0.561 RESID 75 (M): N 119.151 119.151 122.635 -3.484 RESID 75 (M): HA 4.560 4.560 4.531 0.029 RESID 75 (M): CA 55.753 55.753 56.167 -0.414 RESID 75 (M): CB 32.563 32.563 32.774 -0.211 RESID 75 (M): H 8.724 8.724 8.651 0.073 RESID 76 (A): N 127.351 127.351 128.653 -1.302 RESID 76 (A): HA 3.742 3.742 4.080 -0.338 RESID 76 (A): C 178.487 178.487 179.887 -1.400 RESID 76 (A): CA 55.953 55.953 55.717 0.236 RESID 76 (A): CB 17.994 17.994 18.205 -0.211 RESID 76 (A): H 8.460 8.460 8.848 -0.388 RESID 77 (S): N 110.202 110.202 112.545 -2.343 RESID 77 (S): HA 4.149 4.149 4.257 -0.108 RESID 77 (S): C 176.550 176.550 177.016 -0.466 RESID 77 (S): CA 60.894 60.894 61.472 -0.578 RESID 77 (S): CB 61.996 61.996 62.715 -0.719 RESID 77 (S): H 8.460 8.460 8.484 -0.024 RESID 78 (E): N 124.828 124.828 121.694 3.134 RESID 78 (E): HA 4.150 4.150 4.179 -0.029 RESID 78 (E): C 179.599 179.599 178.572 1.027 RESID 78 (E): CA 59.118 59.118 58.630 0.488 RESID 78 (E): CB 31.372 31.372 29.135 2.237 RESID 78 (E): H 7.336 7.336 7.676 -0.340 RESID 79 (W): N 123.252 123.252 121.976 1.276 RESID 79 (W): HA 4.634 4.634 4.378 0.256 RESID 79 (W): CA 60.794 60.794 59.353 1.441 RESID 79 (W): CB 29.468 29.468 29.705 -0.237 RESID 79 (W): H 7.469 7.469 8.387 -0.918 RESID 80 (D): N 116.114 116.114 118.326 -2.212 RESID 80 (D): HA 4.293 4.293 4.263 0.030 RESID 80 (D): C 177.174 177.174 177.284 -0.110 RESID 80 (D): CA 56.607 56.607 56.031 0.576 RESID 80 (D): CB 41.334 41.334 40.403 0.931 RESID 80 (D): H 8.816 8.816 8.485 0.331 RESID 81 (S): N 112.692 112.692 111.868 0.824 RESID 81 (S): HA 4.338 4.338 4.399 -0.061 RESID 81 (S): C 175.203 175.203 175.098 0.105 RESID 81 (S): CA 59.645 59.645 58.056 1.589 RESID 81 (S): CB 64.055 64.055 63.618 0.437 RESID 81 (S): H 7.393 7.393 7.444 -0.051 RESID 82 (G): N 108.811 108.811 109.577 -0.766 RESID 82 (G): C 173.687 173.687 174.865 -1.178 RESID 82 (G): CA 46.220 46.220 45.676 0.544 RESID 82 (G): H 7.587 7.587 7.611 -0.024 RESID 83 (T): N 116.253 116.253 115.385 0.868 RESID 83 (T): HA 3.668 3.668 4.169 -0.501 RESID 83 (T): C 170.908 170.908 175.037 -4.129 RESID 83 (T): CA 63.674 63.674 63.890 -0.216 RESID 83 (T): CB 70.037 70.037 70.187 -0.150 RESID 83 (T): H 6.788 6.788 7.417 -0.629 RESID 84 (E): N 124.967 124.967 126.200 -1.233 RESID 84 (E): HA 4.677 4.677 4.415 0.262 RESID 84 (E): C 174.462 174.462 175.685 -1.223 RESID 84 (E): CA 55.508 55.508 56.955 -1.447 RESID 84 (E): CB 32.044 32.044 30.177 1.867 RESID 84 (E): H 8.006 8.006 8.414 -0.408 RESID 85 (Y): N 127.327 127.327 125.277 2.050 RESID 85 (Y): HA 4.949 4.949 5.310 -0.361 RESID 85 (Y): C 174.563 174.563 174.196 0.367 RESID 85 (Y): CA 58.449 58.449 57.405 1.044 RESID 85 (Y): CB 41.291 41.291 41.666 -0.375 RESID 85 (Y): H 8.993 8.993 8.149 0.844 RESID 86 (V): N 121.985 121.985 124.521 -2.536 RESID 86 (V): HA 4.884 4.884 4.793 0.091 RESID 86 (V): C 173.822 173.822 173.797 0.025 RESID 86 (V): CA 60.701 60.701 60.739 -0.038 RESID 86 (V): CB 35.536 35.536 34.863 0.673 RESID 86 (V): H 8.873 8.873 8.487 0.386 RESID 87 (C): N 127.376 127.376 126.365 1.011 RESID 87 (C): HA 3.909 3.909 4.578 -0.669 RESID 87 (C): C 171.211 171.211 172.959 -1.748 RESID 87 (C): CA 52.879 52.879 55.586 -2.707 RESID 87 (C): CB 44.008 44.008 27.451 16.557 RESID 87 (C): H 8.312 8.312 8.923 -0.611 RESID 88 (L): N 127.118 127.118 129.301 -2.183 RESID 88 (L): HA 4.946 4.946 5.609 -0.663 RESID 88 (L): C 173.957 173.957 175.700 -1.743 RESID 88 (L): CA 54.504 54.504 53.474 1.030 RESID 88 (L): CB 45.537 45.537 46.128 -0.591 RESID 88 (L): H 8.837 8.837 9.015 -0.178 RESID 89 (V): N 120.421 120.421 122.735 -2.314 RESID 89 (V): HA 4.864 4.864 4.611 0.253 RESID 89 (V): C 174.580 174.580 174.701 -0.121 RESID 89 (V): CA 60.421 60.421 61.638 -1.217 RESID 89 (V): CB 34.505 34.505 35.050 -0.545 RESID 89 (V): H 8.687 8.687 9.123 -0.436 RESID 90 (E): N 122.482 122.482 127.840 -5.358 RESID 90 (E): HA 4.823 4.823 4.759 0.064 RESID 90 (E): C 174.664 174.664 173.981 0.683 RESID 90 (E): CA 54.202 54.202 54.645 -0.443 RESID 90 (E): CB 34.685 34.685 33.380 1.304 RESID 90 (E): H 8.551 8.551 8.941 -0.390 RESID 91 (D): N 119.348 119.348 122.197 -2.849 RESID 91 (D): HA 4.744 4.744 4.841 -0.097 RESID 91 (D): C 176.921 176.921 176.259 0.662 RESID 91 (D): CA 54.603 54.603 53.204 1.399 RESID 91 (D): CB 47.558 47.558 43.249 4.309 RESID 91 (D): H 7.980 7.980 8.561 -0.581 RESID 92 (S): N 121.504 121.504 118.853 2.651 RESID 92 (S): HA 4.158 4.158 4.272 -0.114 RESID 92 (S): C 175.574 175.574 175.234 0.340 RESID 92 (S): CA 61.803 61.803 60.346 1.458 RESID 92 (S): CB 62.911 62.911 62.722 0.189 RESID 92 (S): H 7.973 7.973 8.934 -0.961 RESID 93 (E): N 121.008 121.008 118.968 2.040 RESID 93 (E): HA 4.289 4.289 4.442 -0.153 RESID 93 (E): C 176.517 176.517 176.168 0.349 RESID 93 (E): CA 56.610 56.610 55.186 1.424 RESID 93 (E): CB 29.975 29.975 30.042 -0.067 RESID 93 (E): H 9.782 9.782 8.476 1.306 RESID 94 (L): N 121.375 121.375 119.771 1.604 RESID 94 (L): HA 4.785 4.785 4.853 -0.068 RESID 94 (L): CA 51.759 51.759 51.453 0.305 RESID 94 (L): CB 42.854 42.854 41.675 1.179 RESID 94 (L): H 7.802 7.802 7.415 0.387 RESID 95 (P): HA 4.284 4.284 4.470 -0.185 RESID 95 (P): CA 64.807 64.807 63.695 1.112 RESID 95 (P): CB 32.300 32.300 32.273 0.027 RESID 96 (T): N 109.657 109.657 110.918 -1.261 RESID 96 (T): HA 4.499 4.499 4.730 -0.231 RESID 96 (T): CA 58.673 58.673 58.978 -0.305 RESID 96 (T): CB 70.994 70.994 71.755 -0.761 RESID 96 (T): H 7.094 7.094 7.843 -0.749 RESID 97 (P): HA 4.746 4.746 4.530 0.216 RESID 97 (P): CA 63.294 63.294 62.692 0.602 RESID 97 (P): CB 32.969 32.969 32.425 0.544 RESID 98 (V): N 122.997 122.997 123.185 -0.188 RESID 98 (V): HA 4.208 4.208 4.229 -0.021 RESID 98 (V): C 173.923 173.923 175.216 -1.293 RESID 98 (V): CA 61.972 61.972 61.506 0.466 RESID 98 (V): CB 33.468 33.468 31.436 2.032 RESID 98 (V): H 8.358 8.358 8.660 -0.302 RESID 99 (K): N 122.194 122.194 125.560 -3.366 RESID 99 (K): HA 5.482 5.482 5.614 -0.132 RESID 99 (K): C 174.984 174.984 174.973 0.011 RESID 99 (K): CA 54.322 54.322 53.826 0.496 RESID 99 (K): CB 37.320 37.320 36.044 1.276 RESID 99 (K): H 8.340 8.340 8.386 -0.046 RESID 100 (A): N 123.875 123.875 123.881 -0.006 RESID 100 (A): HA 4.638 4.638 4.558 0.080 RESID 100 (A): C 174.243 174.243 174.877 -0.634 RESID 100 (A): CA 51.392 51.392 51.645 -0.253 RESID 100 (A): CB 23.012 23.012 21.164 1.848 RESID 100 (A): H 8.600 8.600 8.597 0.003 RESID 101 (S): N 114.189 114.189 116.821 -2.632 RESID 101 (S): HA 5.761 5.761 5.665 0.096 RESID 101 (S): C 173.519 173.519 173.938 -0.419 RESID 101 (S): CA 56.346 56.346 56.259 0.087 RESID 101 (S): CB 67.504 67.504 65.354 2.150 RESID 101 (S): H 8.367 8.367 8.393 -0.026 RESID 102 (I): N 121.742 121.742 124.359 -2.617 RESID 102 (I): HA 4.778 4.778 4.586 0.192 RESID 102 (I): C 170.824 170.824 174.006 -3.182 RESID 102 (I): CA 61.198 61.198 59.990 1.208 RESID 102 (I): CB 41.820 41.820 41.715 0.105 RESID 102 (I): H 9.317 9.317 9.239 0.078 RESID 103 (R): N 120.111 120.111 125.658 -5.547 RESID 103 (R): HA 4.581 4.581 4.709 -0.128 RESID 103 (R): C 174.411 174.411 174.928 -0.517 RESID 103 (R): CA 54.474 54.474 54.889 -0.416 RESID 103 (R): CB 34.589 34.589 33.466 1.123 RESID 103 (R): H 7.525 7.525 8.545 -1.020 RESID 104 (K): N 126.177 126.177 122.519 3.658 RESID 104 (K): HA 3.614 3.614 4.211 -0.597 RESID 104 (K): C 175.287 175.287 175.378 -0.091 RESID 104 (K): CA 58.288 58.288 55.603 2.685 RESID 104 (K): CB 32.169 32.169 32.610 -0.441 RESID 104 (K): H 9.077 9.077 8.223 0.854 N HA C CA CB H RESID 3 (R): ----- 0.259 ----- -1.678 1.167 ----- RESID 4 (Q): 5.480 -0.003 -0.660 -0.642 -0.071 0.729 RESID 5 (T): -0.553 -0.206 0.651 0.976 1.633 0.138 RESID 6 (D): -5.381 -0.019 -0.265 0.270 -0.068 0.112 RESID 7 (I): -6.577 0.141 -0.852 0.220 -0.646 -0.332 RESID 8 (S): -4.028 -0.214 0.200 -0.235 0.977 -0.103 RESID 9 (V): -1.309 -0.008 -0.208 1.092 1.321 -0.291 RESID 10 (S): -4.348 -0.147 -0.982 0.042 0.203 -0.429 RESID 11 (L): -2.124 0.625 -0.232 -0.512 2.958 -0.290 RESID 12 (L): -3.244 -0.206 1.002 0.223 -0.850 -0.288 RESID 13 (K): -5.529 -0.444 ----- 0.659 0.245 -0.223 RESID 15 (P): ----- -0.167 ----- -0.117 0.049 ----- RESID 16 (F): -0.898 -0.459 ----- 2.012 -1.378 -0.110 RESID 19 (I): ----- -0.062 ----- 2.963 0.664 0.126 RESID 20 (W): -2.221 0.269 -1.310 0.111 -0.164 1.067 RESID 21 (T): 2.065 0.435 ----- ----- 0.651 -0.050 RESID 23 (Q): 0.302 -0.162 ----- 1.102 -2.381 0.588 RESID 24 (T): 1.477 0.106 ----- 0.628 0.574 0.157 RESID 25 (A): ----- -0.371 ----- 2.329 0.192 ----- RESID 26 (T): 0.214 ----- ----- ----- 0.831 0.436 RESID 27 (I): ----- -0.378 ----- 0.948 -1.069 0.578 RESID 28 (V): 3.555 -0.084 -0.465 1.654 -1.564 -1.059 RESID 29 (C): 0.777 0.044 -1.153 -3.295 15.440 0.330 RESID 30 (E): -3.823 -0.006 ----- 0.523 0.606 -0.057 RESID 31 (I): 4.096 -0.043 0.507 1.226 0.501 0.536 RESID 32 (V): 2.103 0.479 1.632 0.966 0.986 0.021 RESID 33 (Y): 3.258 -0.020 -1.082 1.343 1.114 0.260 RESID 34 (S): -3.576 0.080 0.105 0.428 1.035 -0.445 RESID 35 (D): -4.521 -0.126 0.323 1.286 -0.205 -0.103 RESID 36 (L): -1.340 0.196 0.165 1.224 0.088 -0.323 RESID 37 (E): 0.927 -0.000 1.357 2.693 1.534 0.915 RESID 38 (N): 4.018 0.452 -1.317 -0.794 2.034 0.691 RESID 39 (I): -2.914 0.012 -0.046 0.539 -0.134 -0.806 RESID 40 (K): 0.528 -0.194 -1.215 -0.493 2.397 0.060 RESID 41 (V): -4.334 -0.077 0.224 -0.504 0.163 -0.693 RESID 42 (F): 0.770 -0.214 -1.182 -0.844 -1.646 0.506 RESID 43 (W): -5.270 0.322 3.398 0.417 -0.987 0.950 RESID 44 (Q): -2.609 0.500 1.227 -0.419 0.133 0.799 RESID 45 (V): -5.637 -0.438 1.317 2.263 2.027 -0.086 RESID 46 (N): 3.065 -0.228 -0.397 0.034 0.571 0.606 RESID 47 (G): -0.537 ----- -0.661 0.079 ----- 0.258 RESID 48 (V): -2.880 0.069 0.354 0.393 1.996 -0.130 RESID 49 (E): 1.070 0.567 -0.415 0.715 -1.225 -0.028 RESID 50 (R): 0.902 ----- ----- -0.917 1.421 0.736 RESID 51 (K): 2.790 0.305 ----- 1.148 1.818 0.296 RESID 52 (K): 2.096 0.145 -0.932 0.355 0.536 -0.612 RESID 53 (G): 7.526 ----- 0.786 0.747 ----- 0.537 RESID 54 (V): -0.618 -0.050 1.338 0.340 1.736 -0.711 RESID 55 (E): 0.089 0.045 -0.291 1.118 0.767 0.018 RESID 56 (T): 9.028 -0.157 ----- 1.091 0.175 0.504 RESID 57 (Q): 1.622 0.005 -0.726 0.045 0.073 -0.055 RESID 58 (N): -4.051 0.111 ----- 0.492 -1.646 -0.217 RESID 59 (P): ----- 0.214 ----- -0.312 -0.161 ----- RESID 60 (E): -1.098 -0.099 0.060 0.219 -0.081 0.035 RESID 61 (W): -3.610 0.059 0.947 0.326 1.091 -0.066 RESID 62 (S): -3.981 -0.382 -0.479 -0.763 1.001 0.006 RESID 63 (G): -4.478 ----- ----- -0.275 ----- -1.821 RESID 64 (S): ----- -0.693 ----- 0.998 0.147 ----- RESID 65 (K): -0.487 -0.096 0.424 0.340 -0.186 -0.428 RESID 66 (S): 2.132 0.756 -1.065 0.013 0.378 -0.068 RESID 67 (T): -4.401 0.823 2.133 -0.947 1.716 -0.202 RESID 68 (I): -1.257 -0.129 -0.433 1.719 1.806 0.741 RESID 69 (V): -2.005 0.307 -0.267 -0.111 0.978 -1.281 RESID 70 (S): -3.139 0.233 0.174 -1.556 0.595 -0.059 RESID 71 (K): -0.257 0.353 -0.467 0.039 0.242 -0.100 RESID 72 (L): -0.628 -0.318 -1.165 0.145 -2.441 -0.543 RESID 73 (K): 0.137 0.411 1.839 -0.512 0.433 -0.612 RESID 74 (V): -2.034 0.285 1.375 -1.437 0.482 0.561 RESID 75 (M): -3.484 0.029 ----- -0.414 -0.211 0.073 RESID 76 (A): -1.302 -0.338 -1.400 0.236 -0.211 -0.388 RESID 77 (S): -2.343 -0.108 -0.466 -0.578 -0.719 -0.024 RESID 78 (E): 3.134 -0.029 1.027 0.488 2.237 -0.340 RESID 79 (W): 1.276 0.256 ----- 1.441 -0.237 -0.918 RESID 80 (D): -2.212 0.030 -0.110 0.576 0.931 0.331 RESID 81 (S): 0.824 -0.061 0.105 1.589 0.437 -0.051 RESID 82 (G): -0.766 ----- -1.178 0.544 ----- -0.024 RESID 83 (T): 0.868 -0.501 -4.129 -0.216 -0.150 -0.629 RESID 84 (E): -1.233 0.262 -1.223 -1.447 1.867 -0.408 RESID 85 (Y): 2.050 -0.361 0.367 1.044 -0.375 0.844 RESID 86 (V): -2.536 0.091 0.025 -0.038 0.673 0.386 RESID 87 (C): 1.011 -0.669 -1.748 -2.707 16.557 -0.611 RESID 88 (L): -2.183 -0.663 -1.743 1.030 -0.591 -0.178 RESID 89 (V): -2.314 0.253 -0.121 -1.217 -0.545 -0.436 RESID 90 (E): -5.358 0.064 0.683 -0.443 1.304 -0.390 RESID 91 (D): -2.849 -0.097 0.662 1.399 4.309 -0.581 RESID 92 (S): 2.651 -0.114 0.340 1.458 0.189 -0.961 RESID 93 (E): 2.040 -0.153 0.349 1.424 -0.067 1.306 RESID 94 (L): 1.604 -0.068 ----- 0.305 1.179 0.387 RESID 95 (P): ----- -0.185 ----- 1.112 0.027 ----- RESID 96 (T): -1.261 -0.231 ----- -0.305 -0.761 -0.749 RESID 97 (P): ----- 0.216 ----- 0.602 0.544 ----- RESID 98 (V): -0.188 -0.021 -1.293 0.466 2.032 -0.302 RESID 99 (K): -3.366 -0.132 0.011 0.496 1.276 -0.046 RESID 100 (A): -0.006 0.080 -0.634 -0.253 1.848 0.003 RESID 101 (S): -2.632 0.096 -0.419 0.087 2.150 -0.026 RESID 102 (I): -2.617 0.192 -3.182 1.208 0.105 0.078 RESID 103 (R): -5.547 -0.128 -0.517 -0.416 1.123 -1.020 RESID 104 (K): 3.658 -0.597 -0.091 2.685 -0.441 0.854 DATA CS_STAT_INFO N RMS: 3.127 ppm Count: 89 Average Difference: 0.772 +/- 3.047 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 102 Average Difference: -0.010 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.139 ppm Count: 73 Average Difference: 0.156 +/- 1.136 ppm DATA CS_STAT_INFO CA RMS: 1.113 ppm Count: 97 Average Difference: -0.314 +/- 1.073 ppm DATA CS_STAT_INFO CB RMS: 2.629 ppm Count: 94 Average Difference: -0.798 +/- 2.519 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 91 Average Difference: 0.034 +/- 0.553 ppm