REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2kld_1_A DATA FIRST_RESID 724 DATA SEQUENCE DISESLRQGG GKLNFDELRQ DLKGKGHTDA EIEAIFTKYD QDGDQELTEH DATA SEQUENCE EHQQMRDDLE KEREDLDLDH SSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 724 D HA 0.000 4.608 4.640 -0.053 0.000 0.000 724 D C 0.000 176.281 176.300 -0.031 0.000 0.000 724 D CA 0.000 53.973 54.000 -0.046 0.000 0.000 724 D CB 0.000 40.772 40.800 -0.048 0.000 0.000 725 I N 0.567 121.122 120.570 -0.025 0.000 2.202 725 I HA -0.084 4.077 4.170 -0.016 0.000 0.242 725 I C -0.228 175.876 176.117 -0.020 0.000 1.091 725 I CA 1.700 62.989 61.300 -0.018 0.000 1.368 725 I CB 0.424 38.416 38.000 -0.014 0.000 1.058 725 I HN 0.014 8.209 8.210 -0.025 0.000 0.410 726 S N -1.155 114.531 115.700 -0.025 0.000 2.704 726 S HA 0.196 4.653 4.470 -0.022 0.000 0.305 726 S C -2.208 172.374 174.600 -0.030 0.000 1.107 726 S CA -0.926 57.258 58.200 -0.025 0.000 0.993 726 S CB 2.325 65.509 63.200 -0.026 0.000 1.110 726 S HN -0.440 7.962 8.310 -0.028 -0.108 0.534 727 E N 0.792 120.976 120.200 -0.028 0.000 2.207 727 E HA 0.148 4.526 4.350 -0.035 -0.049 0.250 727 E C -0.569 176.014 176.600 -0.028 0.000 0.890 727 E CA -1.094 55.288 56.400 -0.030 0.000 0.749 727 E CB 1.245 30.929 29.700 -0.027 0.000 1.193 727 E HN 0.268 8.613 8.360 -0.024 0.000 0.423 728 S N 7.765 123.446 115.700 -0.032 0.000 2.289 728 S HA -0.043 4.411 4.470 -0.027 0.000 0.193 728 S C -0.977 173.607 174.600 -0.027 0.000 1.002 728 S CA 2.251 60.433 58.200 -0.030 0.000 0.951 728 S CB 0.493 63.672 63.200 -0.034 0.000 0.920 728 S HN 0.395 8.823 8.310 -0.037 -0.140 0.502 729 L N 0.078 121.283 121.223 -0.030 0.000 3.620 729 L HA 0.242 4.569 4.340 -0.022 0.000 0.217 729 L C 0.006 176.857 176.870 -0.032 0.000 1.331 729 L CA 0.854 55.679 54.840 -0.025 0.000 1.878 729 L CB 0.755 42.803 42.059 -0.019 0.000 2.003 729 L HN -0.696 7.568 8.230 -0.034 -0.054 0.786 730 R N -1.818 118.665 120.500 -0.028 0.000 2.115 730 R HA -0.223 4.098 4.340 -0.032 0.000 0.230 730 R C 1.907 178.173 176.300 -0.056 0.000 1.111 730 R CA 2.698 58.779 56.100 -0.033 0.000 0.976 730 R CB -0.561 29.732 30.300 -0.013 0.000 0.870 730 R HN -0.278 8.106 8.270 -0.022 -0.127 0.445 731 Q N -0.420 119.350 119.800 -0.050 0.000 2.302 731 Q HA 0.091 4.610 4.340 -0.061 -0.215 0.202 731 Q C 2.193 178.156 176.000 -0.062 0.000 0.936 731 Q CA 1.659 57.428 55.803 -0.057 0.000 0.886 731 Q CB -0.338 28.368 28.738 -0.053 0.000 0.986 731 Q HN -0.623 7.761 8.270 -0.041 -0.139 0.487 732 G N -2.788 105.979 108.800 -0.055 0.000 2.471 732 G HA2 -0.149 4.099 3.960 -0.047 0.000 0.219 732 G HA3 -0.149 3.794 3.960 -0.043 -0.009 0.219 732 G C -0.825 174.038 174.900 -0.062 0.000 1.125 732 G CA 0.427 45.496 45.100 -0.051 0.000 0.775 732 G HN -0.537 7.664 8.290 -0.049 0.060 0.548 733 G N -2.525 106.224 108.800 -0.084 0.000 2.532 733 G HA2 0.201 4.289 3.960 -0.115 0.000 0.300 733 G HA3 0.201 4.108 3.960 -0.089 0.000 0.300 733 G C -1.897 172.881 174.900 -0.203 0.000 1.911 733 G CA -0.165 44.866 45.100 -0.116 0.000 0.948 733 G HN -0.827 7.263 8.290 -0.082 0.151 0.453 734 G N 2.641 111.257 108.800 -0.307 0.000 2.684 734 G HA2 0.014 3.261 3.960 -1.190 0.000 0.107 734 G HA3 0.014 3.868 3.960 -0.365 -0.113 0.107 734 G C -2.633 171.999 174.900 -0.446 0.000 1.201 734 G CA 1.115 45.860 45.100 -0.591 0.000 1.113 734 G HN -0.338 8.158 8.290 -0.232 -0.345 0.356 735 K N 1.535 121.837 120.400 -0.164 0.000 2.444 735 K HA 0.668 5.042 4.320 -0.041 -0.078 0.252 735 K C -2.266 174.313 176.600 -0.035 0.000 0.993 735 K CA -2.296 53.963 56.287 -0.047 0.000 0.847 735 K CB 3.899 36.419 32.500 0.034 0.000 1.340 735 K HN -0.164 8.011 8.250 -0.125 0.000 0.446 736 L N 0.494 121.713 121.223 -0.007 0.000 2.356 736 L HA 0.569 5.152 4.340 -0.036 -0.264 0.277 736 L C -0.956 175.903 176.870 -0.019 0.000 0.996 736 L CA -1.822 53.006 54.840 -0.020 0.000 0.822 736 L CB 1.160 43.211 42.059 -0.013 0.000 1.256 736 L HN 0.075 8.612 8.230 0.021 -0.295 0.413 737 N N 1.827 120.504 118.700 -0.038 0.000 2.380 737 N HA 0.256 5.105 4.740 -0.031 -0.128 0.290 737 N C -0.126 175.348 175.510 -0.059 0.000 1.236 737 N CA -1.585 51.444 53.050 -0.035 0.000 0.780 737 N CB 3.759 42.239 38.487 -0.012 0.000 1.438 737 N HN -0.267 8.315 8.380 -0.051 -0.233 0.491 738 F N 2.156 122.004 119.950 -0.170 0.000 2.039 738 F HA -0.300 4.140 4.527 -0.144 0.000 0.294 738 F C 0.568 176.336 175.800 -0.053 0.000 1.130 738 F CA 4.371 62.278 58.000 -0.156 0.000 1.189 738 F CB 0.772 39.642 39.000 -0.216 0.000 0.983 738 F HN 0.041 8.368 8.300 0.042 -0.002 0.471 739 D N -2.179 118.289 120.400 0.113 0.000 2.178 739 D HA -0.333 4.301 4.640 -0.010 0.000 0.201 739 D C 1.764 178.029 176.300 -0.057 0.000 0.980 739 D CA 3.050 57.076 54.000 0.042 0.000 0.842 739 D CB -0.206 40.676 40.800 0.138 0.000 0.948 739 D HN 0.288 8.829 8.370 0.285 0.000 0.472 740 E N -2.573 117.598 120.200 -0.049 0.000 2.230 740 E HA -0.149 4.173 4.350 -0.047 0.000 0.192 740 E C 1.951 178.497 176.600 -0.091 0.000 0.987 740 E CA 1.348 57.715 56.400 -0.054 0.000 0.841 740 E CB -0.164 29.518 29.700 -0.029 0.000 0.783 740 E HN 0.032 8.262 8.360 -0.027 0.114 0.481 741 L N 0.163 121.304 121.223 -0.137 0.000 2.187 741 L HA -0.222 4.279 4.340 -0.104 -0.223 0.213 741 L C 0.916 177.690 176.870 -0.161 0.000 1.100 741 L CA 2.639 57.389 54.840 -0.151 0.000 0.765 741 L CB -0.285 41.654 42.059 -0.200 0.000 0.904 741 L HN -0.085 7.831 8.230 -0.141 0.229 0.437 742 R N -3.652 116.729 120.500 -0.198 0.000 2.120 742 R HA -0.395 3.842 4.340 -0.172 0.000 0.234 742 R C 1.309 177.548 176.300 -0.102 0.000 1.123 742 R CA 2.098 58.099 56.100 -0.164 0.000 0.975 742 R CB -1.099 29.105 30.300 -0.160 0.000 0.866 742 R HN -0.528 7.566 8.270 -0.222 0.043 0.446 743 Q N -2.414 117.336 119.800 -0.084 0.000 2.152 743 Q HA -0.262 4.048 4.340 -0.049 0.000 0.206 743 Q C 2.424 178.390 176.000 -0.055 0.000 0.985 743 Q CA 2.765 58.533 55.803 -0.058 0.000 0.863 743 Q CB -0.222 28.487 28.738 -0.049 0.000 0.904 743 Q HN -0.224 7.825 8.270 -0.094 0.164 0.422 744 D N -0.607 119.755 120.400 -0.063 0.000 2.120 744 D HA -0.122 4.490 4.640 -0.047 0.000 0.202 744 D C 1.106 177.374 176.300 -0.053 0.000 0.972 744 D CA 2.470 56.438 54.000 -0.055 0.000 0.837 744 D CB 0.760 41.527 40.800 -0.055 0.000 0.989 744 D HN -0.444 7.733 8.370 -0.076 0.148 0.469 745 L N -5.192 115.992 121.223 -0.065 0.000 3.073 745 L HA 0.368 4.678 4.340 -0.050 0.000 0.242 745 L C -0.968 175.863 176.870 -0.065 0.000 1.317 745 L CA -2.086 52.718 54.840 -0.061 0.000 1.081 745 L CB -1.649 40.374 42.059 -0.060 0.000 1.456 745 L HN -0.651 7.531 8.230 -0.079 0.000 0.525 746 K N 1.974 122.338 120.400 -0.060 0.000 2.436 746 K HA -0.283 4.010 4.320 -0.066 -0.013 0.282 746 K C 0.875 177.444 176.600 -0.052 0.000 1.044 746 K CA 1.813 58.066 56.287 -0.057 0.000 1.028 746 K CB -0.681 31.792 32.500 -0.046 0.000 0.919 746 K HN -0.472 7.663 8.250 -0.056 0.081 0.474 747 G N 2.888 111.653 108.800 -0.058 0.000 2.211 747 G HA2 -0.324 3.598 3.960 -0.063 0.000 0.201 747 G HA3 -0.324 3.602 3.960 -0.057 0.000 0.201 747 G C -0.987 173.865 174.900 -0.080 0.000 0.997 747 G CA -0.458 44.604 45.100 -0.063 0.000 0.652 747 G HN 0.451 8.705 8.290 -0.060 0.000 0.500 748 K N 2.970 123.327 120.400 -0.072 0.000 2.172 748 K HA 0.228 4.499 4.320 -0.081 0.000 0.276 748 K C -0.443 176.118 176.600 -0.065 0.000 1.013 748 K CA -0.511 55.734 56.287 -0.070 0.000 0.913 748 K CB 0.961 33.429 32.500 -0.052 0.000 1.055 748 K HN -0.150 7.994 8.250 -0.068 0.065 0.461 749 G N 4.930 113.690 108.800 -0.066 0.000 2.690 749 G HA2 -0.223 3.776 3.960 0.065 0.000 0.686 749 G HA3 -0.223 3.751 3.960 0.023 0.000 0.686 749 G C -0.481 174.378 174.900 -0.069 0.000 1.277 749 G CA -0.568 44.529 45.100 -0.005 0.000 0.799 749 G HN 0.294 8.534 8.290 -0.083 0.000 0.613 750 H N 1.111 120.196 119.070 0.025 0.000 2.379 750 H HA 0.133 4.701 4.556 0.019 0.000 0.308 750 H C 0.248 175.598 175.328 0.036 0.000 1.047 750 H CA 1.469 57.532 56.048 0.025 0.000 1.371 750 H CB 1.553 31.327 29.762 0.020 0.000 1.449 750 H HN 0.142 8.751 8.280 0.264 -0.171 0.564 751 T N -2.362 112.307 114.554 0.192 0.000 2.885 751 T HA 0.286 4.710 4.350 0.123 0.000 0.285 751 T C 0.269 175.065 174.700 0.159 0.000 1.019 751 T CA -1.710 60.473 62.100 0.139 0.000 1.010 751 T CB 2.467 71.401 68.868 0.109 0.000 1.022 751 T HN -0.025 8.789 8.240 0.219 -0.443 0.466 752 D N 3.741 124.255 120.400 0.190 0.000 2.178 752 D HA -0.378 4.478 4.640 0.360 0.000 0.201 752 D C 1.692 178.190 176.300 0.331 0.000 0.980 752 D CA 4.485 58.691 54.000 0.343 0.000 0.842 752 D CB -0.457 40.602 40.800 0.431 0.000 0.948 752 D HN 0.529 8.995 8.370 0.161 0.000 0.472 753 A N -1.195 121.721 122.820 0.161 0.000 1.978 753 A HA -0.217 4.120 4.320 0.029 0.000 0.220 753 A C 1.959 179.590 177.584 0.077 0.000 1.170 753 A CA 2.783 54.864 52.037 0.074 0.000 0.636 753 A CB -0.913 18.107 19.000 0.032 0.000 0.810 753 A HN 0.334 8.542 8.150 0.136 0.024 0.448 754 E N -1.727 118.540 120.200 0.112 0.000 2.072 754 E HA -0.320 4.064 4.350 0.058 0.000 0.191 754 E C 2.365 179.045 176.600 0.133 0.000 0.985 754 E CA 2.690 59.148 56.400 0.097 0.000 0.801 754 E CB -0.211 29.550 29.700 0.102 0.000 0.750 754 E HN -0.565 7.844 8.360 0.131 0.029 0.452 755 I N -0.746 119.964 120.570 0.233 0.000 2.353 755 I HA -0.416 3.891 4.170 0.228 0.000 0.248 755 I C 1.476 177.887 176.117 0.491 0.000 1.119 755 I CA 3.155 64.657 61.300 0.336 0.000 1.417 755 I CB -0.148 38.036 38.000 0.306 0.000 1.078 755 I HN -0.719 7.552 8.210 0.257 0.093 0.421 756 E N 0.577 121.031 120.200 0.423 0.000 2.118 756 E HA -0.516 3.911 4.350 0.130 0.000 0.195 756 E C 1.873 178.148 176.600 -0.542 0.000 0.992 756 E CA 3.470 59.825 56.400 -0.075 0.000 0.804 756 E CB -0.053 29.543 29.700 -0.174 0.000 0.741 756 E HN 0.341 8.769 8.360 0.408 0.176 0.458 757 A N -0.722 121.981 122.820 -0.196 0.000 1.898 757 A HA -0.222 3.945 4.320 -0.254 0.000 0.216 757 A C 1.922 179.443 177.584 -0.106 0.000 1.181 757 A CA 3.042 54.976 52.037 -0.172 0.000 0.620 757 A CB -0.623 18.345 19.000 -0.054 0.000 0.819 757 A HN -0.106 7.905 8.150 -0.044 0.112 0.442 758 I N -0.802 119.785 120.570 0.029 0.000 2.252 758 I HA -0.344 3.994 4.170 0.279 0.000 0.245 758 I C 0.989 177.255 176.117 0.249 0.000 1.102 758 I CA 2.125 63.538 61.300 0.189 0.000 1.385 758 I CB -0.341 37.750 38.000 0.151 0.000 1.064 758 I HN -0.745 7.497 8.210 0.053 0.000 0.414 759 F N -2.297 117.769 119.950 0.193 0.000 2.216 759 F HA -0.269 4.360 4.527 0.169 0.000 0.300 759 F C 1.315 177.166 175.800 0.084 0.000 1.085 759 F CA 1.690 59.784 58.000 0.157 0.000 1.326 759 F CB -1.891 37.219 39.000 0.184 0.000 1.027 759 F HN -0.113 8.308 8.300 0.202 0.000 0.497 760 T N 1.650 116.043 114.554 -0.267 0.000 2.684 760 T HA -0.422 3.933 4.350 0.007 0.000 0.267 760 T C 1.359 176.004 174.700 -0.092 0.000 1.036 760 T CA 4.156 66.142 62.100 -0.190 0.000 1.148 760 T CB -0.391 68.266 68.868 -0.350 0.000 0.863 760 T HN -0.553 7.282 8.240 -0.632 0.026 0.436 761 K N 0.471 120.759 120.400 -0.187 0.000 2.168 761 K HA -0.087 4.062 4.320 -0.283 0.000 0.201 761 K C 1.636 177.977 176.600 -0.432 0.000 1.049 761 K CA 0.831 56.872 56.287 -0.409 0.000 0.974 761 K CB 0.054 32.112 32.500 -0.737 0.000 0.792 761 K HN -0.581 7.582 8.250 -0.145 0.000 0.463 762 Y N -4.443 115.886 120.300 0.049 0.000 2.457 762 Y HA -0.033 4.540 4.550 0.038 0.000 0.263 762 Y C -0.033 175.915 175.900 0.081 0.000 1.164 762 Y CA 0.618 58.752 58.100 0.056 0.000 1.274 762 Y CB 0.119 38.607 38.460 0.048 0.000 1.097 762 Y HN -0.368 7.927 8.280 0.024 0.000 0.523 763 D N -0.028 120.496 120.400 0.208 0.000 2.339 763 D HA -0.016 4.723 4.640 0.164 0.000 0.245 763 D C 0.920 177.277 176.300 0.095 0.000 1.115 763 D CA -0.457 53.645 54.000 0.170 0.000 0.917 763 D CB 1.908 42.832 40.800 0.206 0.000 1.192 763 D HN -0.756 7.647 8.370 0.201 0.087 0.428 764 Q N 2.193 122.034 119.800 0.069 0.000 2.096 764 Q HA -0.222 4.143 4.340 0.042 0.000 0.204 764 Q C 0.185 176.197 176.000 0.020 0.000 0.982 764 Q CA 2.406 58.234 55.803 0.041 0.000 0.850 764 Q CB -0.165 28.594 28.738 0.035 0.000 0.901 764 Q HN 0.250 8.562 8.270 0.071 0.000 0.422 765 D N -1.540 118.869 120.400 0.015 0.000 2.398 765 D HA 0.084 4.713 4.640 -0.018 0.000 0.210 765 D C 0.109 176.417 176.300 0.013 0.000 1.094 765 D CA -0.719 53.275 54.000 -0.010 0.000 0.839 765 D CB 1.553 42.323 40.800 -0.050 0.000 0.963 765 D HN -0.472 8.191 8.370 0.025 -0.278 0.506 766 G N -0.862 107.975 108.800 0.062 0.000 2.176 766 G HA2 -0.432 3.862 3.960 0.198 0.000 0.252 766 G HA3 -0.432 3.576 3.960 0.079 0.000 0.252 766 G C -0.690 174.326 174.900 0.195 0.000 1.024 766 G CA 0.514 45.695 45.100 0.135 0.000 0.755 766 G HN -0.363 7.951 8.290 0.069 0.017 0.507 767 D N 0.514 120.959 120.400 0.074 0.000 3.234 767 D HA 0.093 4.756 4.640 0.038 0.000 0.281 767 D C -1.187 174.879 176.300 -0.390 0.000 1.405 767 D CA -0.734 53.234 54.000 -0.054 0.000 1.115 767 D CB 2.111 42.875 40.800 -0.060 0.000 1.198 767 D HN -0.304 8.357 8.370 0.044 -0.265 0.388 768 Q N -1.601 118.034 119.800 -0.276 0.000 2.449 768 Q HA -0.357 3.897 4.340 -0.143 0.000 0.300 768 Q C -1.555 174.292 176.000 -0.254 0.000 1.317 768 Q CA 1.503 57.119 55.803 -0.311 0.000 0.836 768 Q CB -0.819 27.632 28.738 -0.479 0.000 0.935 768 Q HN -0.063 8.232 8.270 -0.126 -0.100 0.305 769 E N -1.237 118.906 120.200 -0.095 0.000 3.777 769 E HA -0.196 4.115 4.350 -0.007 0.035 0.404 769 E C -2.156 174.454 176.600 0.017 0.000 0.738 769 E CA 0.220 56.605 56.400 -0.026 0.000 1.435 769 E CB 0.155 29.842 29.700 -0.022 0.000 1.635 769 E HN -0.059 8.259 8.360 -0.068 0.000 0.360 770 L N -0.185 121.061 121.223 0.038 0.000 2.307 770 L HA 0.290 4.746 4.340 0.194 0.000 0.284 770 L C -1.984 174.954 176.870 0.114 0.000 1.023 770 L CA -0.616 54.306 54.840 0.138 0.000 0.810 770 L CB 1.672 43.823 42.059 0.153 0.000 1.231 770 L HN 0.278 8.420 8.230 0.011 0.094 0.423 771 T N 2.179 116.785 114.554 0.087 0.000 2.824 771 T HA 0.232 4.598 4.350 0.027 0.000 0.282 771 T C 0.353 174.952 174.700 -0.168 0.000 0.993 771 T CA -1.129 60.963 62.100 -0.014 0.000 0.967 771 T CB 1.152 70.002 68.868 -0.030 0.000 0.960 771 T HN -0.226 8.091 8.240 0.129 0.000 0.441 772 E N 1.319 121.496 120.200 -0.038 0.000 3.904 772 E HA -0.508 3.921 4.350 0.131 0.000 0.316 772 E C 0.188 176.754 176.600 -0.055 0.000 0.643 772 E CA 3.357 59.729 56.400 -0.047 0.000 1.129 772 E CB -2.444 27.166 29.700 -0.150 0.000 1.635 772 E HN 0.784 9.181 8.360 0.063 0.000 0.424 773 H N -1.003 118.098 119.070 0.053 0.000 2.357 773 H HA -0.222 4.350 4.556 0.027 0.000 0.301 773 H C 1.950 177.309 175.328 0.051 0.000 1.082 773 H CA 3.819 59.889 56.048 0.037 0.000 1.342 773 H CB -0.286 29.491 29.762 0.024 0.000 1.389 773 H HN -0.569 7.452 8.280 -0.250 0.110 0.511 774 E N -2.150 118.173 120.200 0.205 0.000 2.112 774 E HA -0.198 4.219 4.350 0.111 0.000 0.190 774 E C 1.810 178.491 176.600 0.134 0.000 0.979 774 E CA 2.720 59.198 56.400 0.131 0.000 0.814 774 E CB -1.020 28.733 29.700 0.090 0.000 0.762 774 E HN 0.037 8.534 8.360 0.229 0.000 0.460 775 H N -0.125 118.960 119.070 0.025 0.000 2.353 775 H HA -0.265 4.369 4.556 0.006 -0.074 0.300 775 H C 1.910 177.241 175.328 0.005 0.000 1.090 775 H CA 2.671 58.722 56.048 0.005 0.000 1.327 775 H CB -0.326 29.427 29.762 -0.015 0.000 1.383 775 H HN 0.057 8.378 8.280 0.214 0.088 0.508 776 Q N -1.796 118.087 119.800 0.139 0.000 2.224 776 Q HA -0.165 4.187 4.340 0.021 0.000 0.203 776 Q C 1.915 177.955 176.000 0.068 0.000 0.970 776 Q CA 2.141 57.976 55.803 0.052 0.000 0.865 776 Q CB -1.192 27.550 28.738 0.007 0.000 0.922 776 Q HN -0.148 8.199 8.270 0.129 0.000 0.445 777 Q N -2.586 117.264 119.800 0.083 0.000 2.123 777 Q HA -0.193 4.177 4.340 0.050 0.000 0.199 777 Q C 0.791 176.828 176.000 0.062 0.000 0.966 777 Q CA 1.350 57.190 55.803 0.062 0.000 0.845 777 Q CB 0.530 29.304 28.738 0.059 0.000 0.907 777 Q HN -0.743 7.462 8.270 0.100 0.125 0.439 778 M N -7.932 111.718 119.600 0.084 0.000 2.884 778 M HA -0.415 4.116 4.480 0.084 0.000 0.174 778 M C -1.027 175.294 176.300 0.035 0.000 0.656 778 M CA 1.868 57.210 55.300 0.070 0.000 0.665 778 M CB -1.041 31.601 32.600 0.068 0.000 2.408 778 M HN -0.550 7.720 8.290 0.106 0.084 0.274 779 R N -2.079 118.441 120.500 0.033 0.000 2.599 779 R HA 0.223 4.573 4.340 0.017 0.000 0.295 779 R C -1.686 174.629 176.300 0.024 0.000 0.963 779 R CA -1.634 54.480 56.100 0.023 0.000 0.883 779 R CB 1.588 31.902 30.300 0.023 0.000 1.171 779 R HN -0.485 7.657 8.270 0.041 0.153 0.450 780 D N 1.996 122.407 120.400 0.018 0.000 2.346 780 D HA -0.071 4.583 4.640 0.024 0.000 0.260 780 D C -0.228 176.086 176.300 0.024 0.000 1.252 780 D CA 0.288 54.300 54.000 0.021 0.000 0.895 780 D CB 0.922 41.733 40.800 0.017 0.000 1.097 780 D HN 0.243 8.621 8.370 0.014 0.000 0.489 781 D N 6.496 126.912 120.400 0.027 0.000 2.347 781 D HA -0.071 4.583 4.640 0.024 0.000 0.213 781 D C 0.858 177.174 176.300 0.027 0.000 0.985 781 D CA 1.457 55.472 54.000 0.026 0.000 0.879 781 D CB 0.633 41.449 40.800 0.026 0.000 0.919 781 D HN 0.184 8.571 8.370 0.029 0.000 0.526 782 L N -1.288 119.953 121.223 0.031 0.000 2.027 782 L HA -0.173 4.188 4.340 0.034 0.000 0.206 782 L C 1.030 177.923 176.870 0.038 0.000 1.074 782 L CA 2.371 57.233 54.840 0.037 0.000 0.745 782 L CB 0.084 42.170 42.059 0.046 0.000 0.898 782 L HN -0.727 7.704 8.230 0.030 -0.183 0.433 783 E N -2.911 117.309 120.200 0.034 0.000 2.118 783 E HA -0.265 4.106 4.350 0.035 0.000 0.195 783 E C 0.482 177.099 176.600 0.028 0.000 0.992 783 E CA 1.955 58.373 56.400 0.031 0.000 0.804 783 E CB 0.108 29.822 29.700 0.024 0.000 0.741 783 E HN -0.662 7.947 8.360 0.031 -0.231 0.458 784 K N -0.386 120.029 120.400 0.026 0.000 2.273 784 K HA 0.056 4.389 4.320 0.022 0.000 0.287 784 K C -0.211 176.404 176.600 0.026 0.000 1.089 784 K CA -0.546 55.755 56.287 0.024 0.000 0.909 784 K CB -0.107 32.406 32.500 0.021 0.000 1.123 784 K HN -0.403 7.748 8.250 0.026 0.114 0.473 785 E N 7.194 127.410 120.200 0.027 0.000 2.122 785 E HA 0.029 4.397 4.350 0.029 0.000 0.288 785 E C -0.009 176.607 176.600 0.026 0.000 1.260 785 E CA -0.511 55.906 56.400 0.028 0.000 1.344 785 E CB -1.375 28.345 29.700 0.032 0.000 1.337 785 E HN 0.530 8.906 8.360 0.026 0.000 0.484 786 R N -0.470 120.044 120.500 0.023 0.000 2.115 786 R HA -0.154 4.197 4.340 0.019 0.000 0.226 786 R C 0.705 177.019 176.300 0.022 0.000 1.100 786 R CA 1.160 57.272 56.100 0.021 0.000 0.980 786 R CB 0.131 30.442 30.300 0.019 0.000 0.875 786 R HN -0.508 7.709 8.270 0.024 0.067 0.445 787 E N 0.212 120.428 120.200 0.026 0.000 2.231 787 E HA 0.079 4.444 4.350 0.025 0.000 0.277 787 E C -1.395 175.227 176.600 0.037 0.000 0.999 787 E CA -0.803 55.615 56.400 0.030 0.000 0.827 787 E CB 0.919 30.640 29.700 0.035 0.000 1.101 787 E HN -0.245 8.108 8.360 0.027 0.023 0.393 788 D N 2.175 122.595 120.400 0.033 0.000 2.317 788 D HA -0.011 4.650 4.640 0.035 0.000 0.252 788 D C -0.063 176.271 176.300 0.056 0.000 1.174 788 D CA 0.017 54.037 54.000 0.034 0.000 0.866 788 D CB 0.687 41.496 40.800 0.016 0.000 1.127 788 D HN 0.087 8.473 8.370 0.027 0.000 0.467 789 L N 5.641 126.912 121.223 0.080 0.000 2.407 789 L HA -0.021 4.482 4.340 0.272 0.000 0.282 789 L C -0.647 176.273 176.870 0.084 0.000 1.110 789 L CA -0.113 54.825 54.840 0.163 0.000 0.863 789 L CB 0.575 42.717 42.059 0.139 0.000 1.207 789 L HN 0.249 8.517 8.230 0.063 0.000 0.454 790 D N 4.564 124.921 120.400 -0.072 0.000 2.411 790 D HA 0.059 4.638 4.640 -0.101 0.000 0.251 790 D C 0.423 176.579 176.300 -0.240 0.000 1.201 790 D CA -0.619 53.249 54.000 -0.220 0.000 0.996 790 D CB 2.025 42.632 40.800 -0.322 0.000 1.101 790 D HN -0.282 8.048 8.370 -0.068 0.000 0.504 791 L N -0.047 121.077 121.223 -0.166 0.000 2.023 791 L HA -0.084 4.250 4.340 -0.010 0.000 0.205 791 L C -0.288 176.517 176.870 -0.108 0.000 1.073 791 L CA 1.857 56.650 54.840 -0.079 0.000 0.745 791 L CB 0.934 42.964 42.059 -0.047 0.000 0.900 791 L HN 0.335 8.475 8.230 -0.150 0.000 0.435 792 D N -2.266 118.023 120.400 -0.187 0.000 2.233 792 D HA 0.073 4.693 4.640 -0.033 0.000 0.240 792 D C -0.965 175.170 176.300 -0.275 0.000 1.074 792 D CA -0.231 53.689 54.000 -0.134 0.000 0.838 792 D CB 1.213 41.968 40.800 -0.075 0.000 1.124 792 D HN -0.473 8.058 8.370 -0.197 -0.279 0.475 793 H N 5.182 124.247 119.070 -0.008 0.000 2.505 793 H HA 0.293 4.845 4.556 -0.007 0.000 0.260 793 H C -0.522 174.801 175.328 -0.008 0.000 1.232 793 H CA -0.983 55.060 56.048 -0.008 0.000 0.991 793 H CB -0.386 29.370 29.762 -0.010 0.000 1.729 793 H HN 0.418 8.773 8.280 0.125 0.000 0.561 794 S N 0.007 115.738 115.700 0.052 0.000 4.158 794 S HA -0.427 4.052 4.470 0.015 0.000 0.542 794 S C 0.314 174.937 174.600 0.037 0.000 1.865 794 S CA 2.422 60.643 58.200 0.034 0.000 4.248 794 S CB -1.353 61.866 63.200 0.032 0.000 0.232 794 S HN 0.266 8.840 8.310 0.008 -0.259 0.455 795 S N 3.898 119.621 115.700 0.038 0.000 2.310 795 S HA 0.011 4.494 4.470 0.021 0.000 0.176 795 S C 0.302 174.921 174.600 0.031 0.000 1.002 795 S CA 1.378 59.593 58.200 0.026 0.000 1.105 795 S CB 0.705 63.914 63.200 0.015 0.000 0.852 795 S HN 0.111 8.445 8.310 0.041 0.000 0.475 796 L N 0.000 121.235 121.223 0.020 0.000 2.949 796 L HA 0.000 4.348 4.340 0.014 0.000 0.249 796 L CA 0.000 54.841 54.840 0.002 0.000 0.813 796 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 796 L HN 0.000 8.239 8.230 0.015 0.000 0.502