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 2kle_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 4.620 4.640 -0.034 0.000 0.000 724 D C 0.000 176.255 176.300 -0.076 0.000 0.000 724 D CA 0.000 53.975 54.000 -0.042 0.000 0.000 724 D CB 0.000 40.777 40.800 -0.038 0.000 0.000 725 I N 0.792 121.289 120.570 -0.122 0.000 2.493 725 I HA -0.176 3.874 4.170 -0.200 0.000 0.254 725 I C 0.262 176.239 176.117 -0.233 0.000 1.160 725 I CA 0.926 62.078 61.300 -0.246 0.000 1.445 725 I CB 0.506 38.220 38.000 -0.477 0.000 1.086 725 I HN 0.193 8.344 8.210 -0.099 0.000 0.433 726 S N -1.455 114.176 115.700 -0.114 0.000 2.552 726 S HA 0.087 4.535 4.470 -0.036 0.000 0.271 726 S C 0.019 174.602 174.600 -0.027 0.000 1.168 726 S CA -0.326 57.857 58.200 -0.028 0.000 1.026 726 S CB 1.134 64.373 63.200 0.065 0.000 1.120 726 S HN -0.405 7.824 8.310 -0.077 0.035 0.514 727 E N 0.233 120.428 120.200 -0.008 0.000 2.447 727 E HA -0.212 4.123 4.350 -0.023 0.000 0.259 727 E C 0.884 177.469 176.600 -0.024 0.000 1.196 727 E CA 0.703 57.093 56.400 -0.018 0.000 0.995 727 E CB 0.549 30.240 29.700 -0.015 0.000 0.974 727 E HN 0.190 8.556 8.360 0.010 0.000 0.465 728 S N 0.351 116.034 115.700 -0.029 0.000 2.414 728 S HA -0.309 4.143 4.470 -0.030 0.000 0.225 728 S C -0.044 174.541 174.600 -0.024 0.000 1.041 728 S CA 2.954 61.136 58.200 -0.029 0.000 1.114 728 S CB 0.599 63.779 63.200 -0.034 0.000 1.064 728 S HN 0.780 9.450 8.310 -0.031 -0.378 0.420 729 L N -2.576 118.633 121.223 -0.023 0.000 1.283 729 L HA 0.010 4.341 4.340 -0.016 0.000 0.043 729 L C -0.885 175.974 176.870 -0.018 0.000 1.593 729 L CA 1.560 56.389 54.840 -0.018 0.000 1.076 729 L CB -0.185 41.864 42.059 -0.017 0.000 2.113 729 L HN -0.185 8.128 8.230 -0.026 -0.098 0.423 730 R N -1.914 118.574 120.500 -0.019 0.000 2.073 730 R HA -0.280 4.052 4.340 -0.014 0.000 0.229 730 R C 2.029 178.315 176.300 -0.023 0.000 1.120 730 R CA 2.871 58.961 56.100 -0.017 0.000 0.967 730 R CB -0.417 29.874 30.300 -0.015 0.000 0.862 730 R HN -0.023 8.235 8.270 -0.020 0.000 0.436 731 Q N 0.637 120.418 119.800 -0.030 0.000 2.084 731 Q HA -0.021 4.402 4.340 -0.039 -0.106 0.194 731 Q C 2.441 178.418 176.000 -0.039 0.000 0.969 731 Q CA 2.001 57.780 55.803 -0.039 0.000 0.829 731 Q CB -0.563 28.145 28.738 -0.050 0.000 0.904 731 Q HN -0.139 8.113 8.270 -0.030 0.000 0.464 732 G N -2.746 106.034 108.800 -0.035 0.000 2.653 732 G HA2 -0.153 3.788 3.960 -0.032 0.000 0.212 732 G HA3 -0.153 3.785 3.960 -0.027 0.006 0.212 732 G C -0.309 174.579 174.900 -0.021 0.000 1.138 732 G CA 0.821 45.904 45.100 -0.029 0.000 0.782 732 G HN -0.435 7.834 8.290 -0.035 0.000 0.535 733 G N -2.229 106.559 108.800 -0.021 0.000 4.632 733 G HA2 0.267 4.221 3.960 -0.011 0.000 0.244 733 G HA3 0.267 4.246 3.960 -0.012 -0.027 0.244 733 G C -1.604 173.286 174.900 -0.017 0.000 1.070 733 G CA -0.683 44.408 45.100 -0.015 0.000 0.791 733 G HN -0.954 7.227 8.290 -0.024 0.095 0.544 734 G N 0.296 109.083 108.800 -0.022 0.000 4.371 734 G HA2 0.008 3.955 3.960 -0.022 0.000 0.160 734 G HA3 0.008 3.949 3.960 -0.031 0.000 0.160 734 G C -2.109 172.775 174.900 -0.028 0.000 1.271 734 G CA 0.795 45.880 45.100 -0.026 0.000 0.982 734 G HN -0.548 7.727 8.290 -0.025 0.000 0.318 735 K N 0.128 120.505 120.400 -0.038 0.000 2.555 735 K HA 0.344 4.627 4.320 -0.061 0.000 0.279 735 K C -2.803 173.760 176.600 -0.062 0.000 0.986 735 K CA -1.470 54.788 56.287 -0.048 0.000 0.880 735 K CB 2.201 34.685 32.500 -0.027 0.000 1.474 735 K HN -0.682 7.545 8.250 -0.037 0.000 0.433 736 L N -0.872 120.303 121.223 -0.080 0.000 2.356 736 L HA 0.549 5.137 4.340 -0.084 -0.298 0.277 736 L C -1.270 175.552 176.870 -0.080 0.000 0.996 736 L CA -0.908 53.878 54.840 -0.090 0.000 0.822 736 L CB 2.031 44.021 42.059 -0.115 0.000 1.256 736 L HN -0.270 7.906 8.230 -0.090 0.000 0.413 737 N N 0.161 118.814 118.700 -0.078 0.000 2.242 737 N HA 0.370 5.097 4.740 -0.039 -0.010 0.292 737 N C 0.011 175.485 175.510 -0.060 0.000 1.125 737 N CA -1.445 51.580 53.050 -0.042 0.000 0.783 737 N CB 3.470 41.958 38.487 0.001 0.000 1.558 737 N HN -0.088 8.320 8.380 -0.091 -0.082 0.472 738 F N 3.649 123.483 119.950 -0.193 0.000 2.027 738 F HA -0.517 3.793 4.527 -0.362 0.000 0.297 738 F C 0.779 176.525 175.800 -0.089 0.000 1.129 738 F CA 4.910 62.787 58.000 -0.206 0.000 1.195 738 F CB 0.230 39.195 39.000 -0.057 0.000 0.960 738 F HN 0.491 8.823 8.300 0.104 0.031 0.485 739 D N -3.079 117.246 120.400 -0.125 0.000 2.219 739 D HA -0.262 4.129 4.640 -0.415 0.000 0.205 739 D C 1.442 177.644 176.300 -0.163 0.000 0.970 739 D CA 3.073 56.952 54.000 -0.201 0.000 0.851 739 D CB -0.147 40.655 40.800 0.003 0.000 0.943 739 D HN 0.301 8.778 8.370 0.179 0.000 0.488 740 E N -2.179 117.956 120.200 -0.108 0.000 2.216 740 E HA -0.036 4.266 4.350 -0.080 0.000 0.192 740 E C 1.770 178.302 176.600 -0.113 0.000 0.973 740 E CA 1.248 57.596 56.400 -0.086 0.000 0.851 740 E CB -0.123 29.550 29.700 -0.045 0.000 0.804 740 E HN -0.259 7.924 8.360 -0.075 0.132 0.477 741 L N 1.291 122.429 121.223 -0.142 0.000 2.187 741 L HA -0.207 4.361 4.340 -0.114 -0.297 0.213 741 L C 1.389 178.165 176.870 -0.157 0.000 1.100 741 L CA 2.588 57.339 54.840 -0.147 0.000 0.765 741 L CB -0.068 41.884 42.059 -0.178 0.000 0.904 741 L HN 0.764 8.749 8.230 -0.145 0.158 0.437 742 R N -2.145 118.230 120.500 -0.209 0.000 2.105 742 R HA -0.445 3.785 4.340 -0.184 0.000 0.239 742 R C 2.040 178.263 176.300 -0.127 0.000 1.135 742 R CA 2.490 58.473 56.100 -0.194 0.000 0.967 742 R CB -1.241 28.916 30.300 -0.239 0.000 0.861 742 R HN -0.427 7.659 8.270 -0.255 0.031 0.442 743 Q N -2.344 117.392 119.800 -0.108 0.000 2.197 743 Q HA -0.280 4.018 4.340 -0.070 0.000 0.207 743 Q C 2.005 177.965 176.000 -0.067 0.000 0.984 743 Q CA 2.914 58.672 55.803 -0.075 0.000 0.869 743 Q CB -0.345 28.355 28.738 -0.062 0.000 0.906 743 Q HN -0.045 8.008 8.270 -0.118 0.146 0.426 744 D N -2.255 118.101 120.400 -0.073 0.000 2.110 744 D HA -0.079 4.530 4.640 -0.052 0.000 0.202 744 D C 1.052 177.315 176.300 -0.061 0.000 0.975 744 D CA 2.372 56.335 54.000 -0.062 0.000 0.839 744 D CB 0.992 41.755 40.800 -0.061 0.000 0.996 744 D HN -0.412 7.741 8.370 -0.088 0.164 0.464 745 L N -5.121 116.057 121.223 -0.076 0.000 3.108 745 L HA 0.270 4.576 4.340 -0.058 0.000 0.251 745 L C -0.464 176.356 176.870 -0.083 0.000 1.315 745 L CA -1.230 53.567 54.840 -0.071 0.000 1.048 745 L CB -1.293 40.727 42.059 -0.065 0.000 1.432 745 L HN -0.463 7.648 8.230 -0.093 0.064 0.543 746 K N 1.659 122.011 120.400 -0.080 0.000 2.366 746 K HA -0.208 4.049 4.320 -0.103 0.002 0.279 746 K C 0.459 177.020 176.600 -0.066 0.000 1.098 746 K CA 0.929 57.167 56.287 -0.080 0.000 1.087 746 K CB -0.378 32.081 32.500 -0.067 0.000 0.901 746 K HN 0.017 8.151 8.250 -0.074 0.071 0.463 747 G N 5.161 113.918 108.800 -0.072 0.000 2.826 747 G HA2 -0.196 3.730 3.960 -0.056 0.000 0.623 747 G HA3 -0.196 3.734 3.960 -0.049 0.000 0.623 747 G C -1.482 173.380 174.900 -0.064 0.000 1.127 747 G CA -0.285 44.779 45.100 -0.059 0.000 1.165 747 G HN 0.079 8.316 8.290 -0.088 0.000 0.504 748 K N 0.087 120.442 120.400 -0.076 0.000 2.824 748 K HA 0.168 4.436 4.320 -0.087 0.000 0.178 748 K C -1.078 175.438 176.600 -0.140 0.000 1.749 748 K CA -0.081 56.153 56.287 -0.089 0.000 1.342 748 K CB 0.682 33.142 32.500 -0.066 0.000 1.902 748 K HN -0.272 7.933 8.250 -0.074 0.000 0.618 749 G N 1.073 109.802 108.800 -0.118 0.000 2.601 749 G HA2 0.292 4.091 3.960 -0.268 0.000 0.317 749 G HA3 0.292 4.225 3.960 -0.045 0.000 0.317 749 G C -1.227 173.575 174.900 -0.163 0.000 1.246 749 G CA -0.844 44.161 45.100 -0.157 0.000 1.012 749 G HN -0.177 8.066 8.290 -0.077 0.000 0.494 750 H N -1.435 117.660 119.070 0.040 0.000 2.276 750 H HA 0.082 4.653 4.556 0.024 0.000 0.324 750 H C 0.410 175.767 175.328 0.047 0.000 1.093 750 H CA 1.383 57.451 56.048 0.034 0.000 1.539 750 H CB 1.111 30.888 29.762 0.026 0.000 1.479 750 H HN 0.158 8.419 8.280 -0.033 0.000 0.582 751 T N -0.102 114.578 114.554 0.210 0.000 2.895 751 T HA 0.162 4.591 4.350 0.131 0.000 0.283 751 T C 0.084 174.891 174.700 0.179 0.000 1.014 751 T CA -1.090 61.099 62.100 0.150 0.000 1.037 751 T CB 1.757 70.691 68.868 0.111 0.000 1.006 751 T HN -0.289 8.390 8.240 0.246 -0.291 0.468 752 D N 5.008 125.534 120.400 0.210 0.000 2.158 752 D HA -0.390 4.582 4.640 0.553 0.000 0.197 752 D C 1.528 177.982 176.300 0.258 0.000 0.995 752 D CA 4.456 58.688 54.000 0.387 0.000 0.846 752 D CB 0.017 41.069 40.800 0.421 0.000 0.941 752 D HN 0.635 9.107 8.370 0.168 0.000 0.456 753 A N -0.923 121.968 122.820 0.117 0.000 1.908 753 A HA -0.277 4.017 4.320 -0.043 0.000 0.218 753 A C 2.321 179.915 177.584 0.017 0.000 1.181 753 A CA 3.182 55.232 52.037 0.021 0.000 0.627 753 A CB -0.682 18.327 19.000 0.016 0.000 0.818 753 A HN 0.342 8.547 8.150 0.121 0.018 0.445 754 E N -0.969 119.276 120.200 0.075 0.000 2.077 754 E HA -0.308 4.067 4.350 0.041 0.000 0.193 754 E C 2.554 179.211 176.600 0.095 0.000 0.989 754 E CA 2.817 59.263 56.400 0.077 0.000 0.800 754 E CB -0.066 29.704 29.700 0.118 0.000 0.746 754 E HN -0.629 7.792 8.360 0.102 0.000 0.452 755 I N -0.758 119.926 120.570 0.190 0.000 2.406 755 I HA -0.410 3.908 4.170 0.246 0.000 0.249 755 I C 1.718 178.057 176.117 0.371 0.000 1.122 755 I CA 3.805 65.299 61.300 0.325 0.000 1.431 755 I CB -0.067 38.221 38.000 0.480 0.000 1.087 755 I HN -0.633 7.708 8.210 0.218 0.000 0.424 756 E N 0.454 120.691 120.200 0.062 0.000 2.051 756 E HA -0.499 3.727 4.350 -0.206 0.000 0.192 756 E C 2.016 178.224 176.600 -0.654 0.000 0.991 756 E CA 3.480 59.609 56.400 -0.451 0.000 0.799 756 E CB 0.069 29.306 29.700 -0.770 0.000 0.748 756 E HN 0.452 8.758 8.360 0.092 0.110 0.449 757 A N -0.375 122.234 122.820 -0.352 0.000 1.873 757 A HA -0.220 3.858 4.320 -0.403 0.000 0.215 757 A C 1.967 179.398 177.584 -0.256 0.000 1.186 757 A CA 2.936 54.785 52.037 -0.314 0.000 0.616 757 A CB -0.492 18.417 19.000 -0.152 0.000 0.823 757 A HN -0.375 7.649 8.150 -0.209 0.000 0.442 758 I N -0.539 119.978 120.570 -0.089 0.000 2.208 758 I HA -0.429 3.772 4.170 0.053 0.000 0.245 758 I C 1.107 177.285 176.117 0.101 0.000 1.097 758 I CA 2.833 64.154 61.300 0.035 0.000 1.363 758 I CB -0.475 37.559 38.000 0.058 0.000 1.051 758 I HN -0.474 7.705 8.210 -0.052 0.000 0.413 759 F N -2.466 117.541 119.950 0.095 0.000 2.234 759 F HA -0.246 4.412 4.527 0.133 -0.052 0.299 759 F C 1.772 177.620 175.800 0.080 0.000 1.087 759 F CA 2.448 60.512 58.000 0.107 0.000 1.340 759 F CB -1.632 37.440 39.000 0.121 0.000 1.031 759 F HN -0.138 8.239 8.300 0.128 0.000 0.500 760 T N 2.241 116.487 114.554 -0.513 0.000 2.759 760 T HA -0.396 3.994 4.350 -0.202 -0.161 0.269 760 T C 1.407 176.063 174.700 -0.074 0.000 1.042 760 T CA 4.157 66.040 62.100 -0.363 0.000 1.140 760 T CB -0.669 67.896 68.868 -0.504 0.000 0.864 760 T HN -0.257 7.370 8.240 -0.771 0.151 0.455 761 K N -0.213 120.168 120.400 -0.032 0.000 2.141 761 K HA -0.094 4.192 4.320 -0.057 0.000 0.202 761 K C 1.757 178.347 176.600 -0.016 0.000 1.045 761 K CA 1.854 58.128 56.287 -0.023 0.000 0.971 761 K CB 0.645 33.140 32.500 -0.007 0.000 0.795 761 K HN -0.753 7.450 8.250 -0.047 0.019 0.459 762 Y N -4.472 115.849 120.300 0.035 0.000 2.497 762 Y HA 0.001 4.574 4.550 0.038 0.000 0.265 762 Y C -0.409 175.542 175.900 0.085 0.000 1.111 762 Y CA 1.159 59.292 58.100 0.054 0.000 1.288 762 Y CB 0.943 39.432 38.460 0.049 0.000 1.082 762 Y HN -0.012 8.459 8.280 0.318 0.000 0.536 763 D N -0.940 119.628 120.400 0.280 0.000 2.400 763 D HA -0.126 4.637 4.640 0.204 0.000 0.238 763 D C 0.387 176.776 176.300 0.148 0.000 1.157 763 D CA 0.293 54.433 54.000 0.234 0.000 0.889 763 D CB 1.247 42.246 40.800 0.331 0.000 1.199 763 D HN -0.534 7.874 8.370 0.305 0.145 0.436 764 Q N 2.360 122.220 119.800 0.099 0.000 2.077 764 Q HA -0.229 4.145 4.340 0.055 0.000 0.206 764 Q C 0.934 176.967 176.000 0.054 0.000 0.989 764 Q CA 2.661 58.500 55.803 0.060 0.000 0.853 764 Q CB 0.216 28.974 28.738 0.033 0.000 0.907 764 Q HN 0.411 8.736 8.270 0.093 0.000 0.418 765 D N -4.876 115.562 120.400 0.063 0.000 2.417 765 D HA 0.121 4.788 4.640 0.045 0.000 0.207 765 D C 0.478 176.845 176.300 0.111 0.000 1.075 765 D CA 0.115 54.150 54.000 0.059 0.000 0.851 765 D CB 1.634 42.446 40.800 0.019 0.000 0.976 765 D HN -0.316 8.408 8.370 0.064 -0.316 0.505 766 G N -0.051 108.870 108.800 0.202 0.000 2.200 766 G HA2 -0.359 4.094 3.960 0.468 0.000 0.267 766 G HA3 -0.359 3.784 3.960 0.166 -0.083 0.267 766 G C 0.002 175.134 174.900 0.386 0.000 0.993 766 G CA 1.195 46.478 45.100 0.304 0.000 0.701 766 G HN -0.323 8.186 8.290 0.205 -0.096 0.524 767 D N 1.081 121.661 120.400 0.302 0.000 2.735 767 D HA 0.036 4.834 4.640 0.264 0.000 0.267 767 D C -0.230 176.182 176.300 0.187 0.000 1.081 767 D CA 0.618 54.758 54.000 0.233 0.000 0.980 767 D CB 1.216 42.072 40.800 0.094 0.000 1.129 767 D HN -0.267 8.153 8.370 0.198 0.069 0.459 768 Q N -2.236 117.501 119.800 -0.104 0.000 2.383 768 Q HA -0.336 3.849 4.340 -0.258 0.000 0.359 768 Q C -1.240 174.668 176.000 -0.153 0.000 1.291 768 Q CA 1.533 57.114 55.803 -0.370 0.000 1.076 768 Q CB -0.807 27.194 28.738 -1.228 0.000 1.193 768 Q HN 0.286 8.519 8.270 -0.062 0.000 0.302 769 E N -4.232 115.947 120.200 -0.035 0.000 2.175 769 E HA -0.100 4.243 4.350 0.044 0.033 0.114 769 E C -1.656 174.967 176.600 0.038 0.000 0.725 769 E CA -0.100 56.326 56.400 0.043 0.000 1.406 769 E CB 0.022 29.787 29.700 0.108 0.000 1.940 769 E HN 0.030 8.353 8.360 -0.061 0.000 0.470 770 L N 1.778 123.007 121.223 0.010 0.000 2.313 770 L HA 0.644 5.221 4.340 0.049 -0.208 0.283 770 L C -0.752 176.132 176.870 0.023 0.000 1.013 770 L CA -1.071 53.785 54.840 0.027 0.000 0.816 770 L CB 1.861 43.932 42.059 0.020 0.000 1.236 770 L HN 0.226 8.358 8.230 -0.022 0.085 0.419 771 T N 1.144 115.733 114.554 0.059 0.000 2.847 771 T HA 0.088 4.454 4.350 0.026 0.000 0.279 771 T C 0.552 175.284 174.700 0.054 0.000 0.984 771 T CA -2.107 60.027 62.100 0.058 0.000 0.988 771 T CB 2.693 71.633 68.868 0.119 0.000 1.040 771 T HN 0.478 9.126 8.240 0.077 -0.363 0.528 772 E N 2.976 123.157 120.200 -0.031 0.000 2.118 772 E HA -0.368 4.034 4.350 0.086 0.000 0.195 772 E C 1.545 178.086 176.600 -0.097 0.000 0.992 772 E CA 3.876 60.236 56.400 -0.066 0.000 0.804 772 E CB -0.301 29.282 29.700 -0.194 0.000 0.741 772 E HN 0.590 8.909 8.360 -0.067 0.000 0.458 773 H N -1.735 117.368 119.070 0.054 0.000 2.389 773 H HA -0.200 4.369 4.556 0.022 0.000 0.299 773 H C 2.760 178.112 175.328 0.040 0.000 1.081 773 H CA 3.222 59.290 56.048 0.034 0.000 1.345 773 H CB 0.056 29.833 29.762 0.025 0.000 1.393 773 H HN -0.525 7.626 8.280 -0.179 0.021 0.520 774 E N -0.820 119.479 120.200 0.164 0.000 2.112 774 E HA -0.298 4.116 4.350 0.107 0.000 0.190 774 E C 2.101 178.777 176.600 0.126 0.000 0.979 774 E CA 2.390 58.864 56.400 0.123 0.000 0.814 774 E CB 0.127 29.892 29.700 0.108 0.000 0.762 774 E HN -0.679 7.671 8.360 0.165 0.110 0.460 775 H N 0.668 119.750 119.070 0.020 0.000 2.387 775 H HA -0.257 4.306 4.556 0.011 0.000 0.299 775 H C 1.716 177.047 175.328 0.005 0.000 1.090 775 H CA 2.807 58.859 56.048 0.006 0.000 1.332 775 H CB 0.015 29.770 29.762 -0.012 0.000 1.386 775 H HN 0.149 8.551 8.280 0.204 0.000 0.516 776 Q N -3.141 116.608 119.800 -0.084 0.000 2.135 776 Q HA -0.292 3.903 4.340 -0.241 0.000 0.204 776 Q C 1.123 177.078 176.000 -0.076 0.000 0.981 776 Q CA 2.504 58.231 55.803 -0.127 0.000 0.856 776 Q CB 0.041 28.752 28.738 -0.045 0.000 0.902 776 Q HN -0.165 8.002 8.270 0.015 0.113 0.425 777 Q N -3.408 116.384 119.800 -0.014 0.000 2.165 777 Q HA -0.102 4.234 4.340 -0.007 0.000 0.197 777 Q C 1.341 177.342 176.000 0.002 0.000 0.952 777 Q CA 1.582 57.386 55.803 0.001 0.000 0.848 777 Q CB 0.466 29.220 28.738 0.027 0.000 0.931 777 Q HN -0.576 7.578 8.270 0.016 0.126 0.470 778 M N -1.491 118.123 119.600 0.023 0.000 2.113 778 M HA -0.195 4.303 4.480 0.030 0.000 0.252 778 M C 0.915 177.237 176.300 0.038 0.000 1.122 778 M CA 2.504 57.828 55.300 0.041 0.000 1.119 778 M CB 0.759 33.398 32.600 0.066 0.000 1.235 778 M HN -0.316 7.995 8.290 0.035 0.000 0.432 779 R N -1.729 118.814 120.500 0.073 0.000 2.543 779 R HA 0.073 4.440 4.340 0.046 0.000 0.268 779 R C -1.226 175.088 176.300 0.023 0.000 1.067 779 R CA -0.123 56.017 56.100 0.068 0.000 1.142 779 R CB 0.522 30.890 30.300 0.114 0.000 1.110 779 R HN -0.073 8.275 8.270 0.131 0.000 0.549 780 D N 2.119 122.533 120.400 0.024 0.000 2.434 780 D HA 0.191 4.815 4.640 -0.027 0.000 0.275 780 D C -0.924 175.388 176.300 0.021 0.000 1.172 780 D CA -0.205 53.797 54.000 0.002 0.000 0.916 780 D CB 0.090 40.888 40.800 -0.002 0.000 1.041 780 D HN 0.261 8.653 8.370 0.037 0.000 0.501 781 D N 2.010 122.434 120.400 0.039 0.000 2.110 781 D HA -0.130 4.536 4.640 0.044 0.000 0.202 781 D C 1.223 177.539 176.300 0.026 0.000 0.975 781 D CA 2.455 56.485 54.000 0.049 0.000 0.839 781 D CB 0.816 41.669 40.800 0.089 0.000 0.996 781 D HN 0.267 8.661 8.370 0.040 0.000 0.464 782 L N -0.685 120.548 121.223 0.016 0.000 2.376 782 L HA -0.139 4.208 4.340 0.011 0.000 0.219 782 L C 1.795 178.665 176.870 -0.000 0.000 1.133 782 L CA 1.990 56.834 54.840 0.007 0.000 0.816 782 L CB -0.006 42.052 42.059 -0.001 0.000 0.933 782 L HN -0.104 8.133 8.230 0.013 0.000 0.449 783 E N -1.116 119.082 120.200 -0.004 0.000 2.160 783 E HA -0.245 4.101 4.350 -0.008 0.000 0.195 783 E C 0.143 176.743 176.600 0.000 0.000 0.991 783 E CA 1.953 58.350 56.400 -0.005 0.000 0.810 783 E CB 0.015 29.712 29.700 -0.005 0.000 0.742 783 E HN 0.301 8.620 8.360 -0.005 0.039 0.466 784 K N -1.880 118.523 120.400 0.004 0.000 3.146 784 K HA 0.251 4.573 4.320 0.003 0.000 0.168 784 K C -2.169 174.436 176.600 0.007 0.000 1.075 784 K CA -0.480 55.810 56.287 0.005 0.000 0.843 784 K CB 0.744 33.248 32.500 0.007 0.000 1.002 784 K HN -0.567 7.530 8.250 0.007 0.157 0.597 785 E N -0.750 119.454 120.200 0.006 0.000 2.431 785 E HA 0.013 4.366 4.350 0.006 0.000 0.287 785 E C -2.028 174.574 176.600 0.004 0.000 1.032 785 E CA -0.010 56.394 56.400 0.007 0.000 0.839 785 E CB 2.950 32.657 29.700 0.011 0.000 1.218 785 E HN -0.135 8.228 8.360 0.004 0.000 0.424 786 R N 3.682 124.184 120.500 0.003 0.000 2.409 786 R HA 0.250 4.591 4.340 0.001 0.000 0.313 786 R C -0.519 175.781 176.300 0.000 0.000 0.953 786 R CA -0.685 55.415 56.100 0.001 0.000 0.849 786 R CB 0.851 31.151 30.300 -0.000 0.000 1.171 786 R HN 0.345 8.617 8.270 0.003 0.000 0.458 787 E N 3.561 123.761 120.200 0.000 0.000 2.374 787 E HA -0.040 4.309 4.350 -0.003 0.000 0.260 787 E C -0.530 176.068 176.600 -0.004 0.000 1.101 787 E CA -0.040 56.359 56.400 -0.002 0.000 0.907 787 E CB 0.844 30.543 29.700 -0.001 0.000 1.014 787 E HN 0.059 8.420 8.360 0.001 0.000 0.427 788 D N 0.702 121.099 120.400 -0.006 0.000 2.387 788 D HA 0.009 4.646 4.640 -0.006 0.000 0.251 788 D C -0.321 175.975 176.300 -0.007 0.000 1.141 788 D CA -0.375 53.620 54.000 -0.007 0.000 0.987 788 D CB 0.935 41.729 40.800 -0.011 0.000 1.116 788 D HN 0.054 8.419 8.370 -0.008 0.000 0.491 789 L N 2.426 123.645 121.223 -0.006 0.000 2.375 789 L HA 0.141 4.479 4.340 -0.003 0.000 0.276 789 L C -0.904 175.963 176.870 -0.005 0.000 1.162 789 L CA 0.151 54.989 54.840 -0.004 0.000 0.991 789 L CB -0.227 41.830 42.059 -0.003 0.000 1.315 789 L HN 0.077 8.304 8.230 -0.006 0.000 0.431 790 D N 3.491 123.887 120.400 -0.006 0.000 2.487 790 D HA 0.088 4.723 4.640 -0.009 0.000 0.262 790 D C -0.960 175.339 176.300 -0.001 0.000 1.130 790 D CA -0.672 53.323 54.000 -0.008 0.000 1.038 790 D CB 2.157 42.948 40.800 -0.015 0.000 1.142 790 D HN -0.108 8.258 8.370 -0.005 0.000 0.575 791 L N -0.030 121.194 121.223 0.003 0.000 2.435 791 L HA 0.228 4.572 4.340 0.008 0.000 0.195 791 L C 0.027 176.908 176.870 0.019 0.000 1.072 791 L CA 0.804 55.651 54.840 0.010 0.000 0.833 791 L CB 1.424 43.490 42.059 0.012 0.000 1.081 791 L HN 0.160 8.390 8.230 -0.000 0.000 0.485 792 D N -2.910 117.507 120.400 0.029 0.000 2.430 792 D HA -0.051 4.614 4.640 0.042 0.000 0.101 792 D C -1.018 175.339 176.300 0.095 0.000 1.480 792 D CA -0.041 53.992 54.000 0.054 0.000 1.375 792 D CB 1.649 42.483 40.800 0.057 0.000 2.356 792 D HN -0.287 8.286 8.370 0.023 -0.189 0.215 793 H N 0.394 119.462 119.070 -0.003 0.000 2.851 793 H HA 0.252 4.806 4.556 -0.003 0.000 0.372 793 H C -1.582 173.744 175.328 -0.003 0.000 1.158 793 H CA -0.254 55.792 56.048 -0.003 0.000 1.159 793 H CB 1.422 31.182 29.762 -0.004 0.000 1.757 793 H HN -0.224 8.146 8.280 0.150 0.000 0.546 794 S N 3.736 119.311 115.700 -0.209 0.000 2.586 794 S HA -0.000 4.496 4.470 0.044 0.000 0.218 794 S C -0.973 173.551 174.600 -0.127 0.000 0.761 794 S CA -0.399 57.761 58.200 -0.067 0.000 0.999 794 S CB 0.387 63.557 63.200 -0.050 0.000 1.634 794 S HN 0.153 8.054 8.310 -0.682 0.000 0.482 795 S N 4.011 119.583 115.700 -0.213 0.000 2.414 795 S HA 0.037 4.434 4.470 -0.121 0.000 0.290 795 S C -1.047 173.558 174.600 0.009 0.000 1.160 795 S CA 1.649 59.783 58.200 -0.110 0.000 1.069 795 S CB 0.190 63.328 63.200 -0.103 0.000 1.012 795 S HN -0.294 7.794 8.310 -0.370 0.000 0.510 796 L N 0.000 121.220 121.223 -0.005 0.000 2.949 796 L HA 0.000 4.355 4.340 0.025 0.000 0.249 796 L CA 0.000 54.846 54.840 0.010 0.000 0.813 796 L CB 0.000 42.063 42.059 0.007 0.000 0.961 796 L HN 0.000 8.215 8.230 -0.026 0.000 0.502