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 3n1m_1_C DATA FIRST_RESID 710 DATA SEQUENCE ERPVAGPYIT FTDAVNETTI MLKWMYIPAS NNNTPIHGFY IYYRPTDSDN DATA SEQUENCE DSDYKKDMVE GDKYWHSISH LQPETSYDIK MQCFNEGGES EFSNVMICET DATA SEQUENCE KARK 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 710 E HA 0.000 4.337 4.350 -0.022 0.000 0.291 710 E C 0.000 176.575 176.600 -0.042 0.000 1.382 710 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 710 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 711 R N 1.801 122.277 120.500 -0.039 0.000 2.697 711 R HA 0.021 4.502 4.340 -0.066 -0.181 0.265 711 R C -1.729 174.549 176.300 -0.037 0.000 1.009 711 R CA -1.175 54.897 56.100 -0.047 0.000 1.099 711 R CB -0.443 29.835 30.300 -0.035 0.000 0.965 711 R HN -0.221 8.030 8.270 -0.032 0.000 0.428 712 P HA 0.014 4.446 4.420 0.020 0.000 0.269 712 P C -1.469 175.834 177.300 0.006 0.000 1.209 712 P CA -0.517 62.581 63.100 -0.004 0.000 0.776 712 P CB 0.815 32.498 31.700 -0.028 0.000 0.876 713 V N 1.367 121.304 119.914 0.037 0.000 2.721 713 V HA 0.032 4.156 4.120 0.005 0.000 0.236 713 V C -0.048 176.081 176.094 0.059 0.000 1.116 713 V CA 1.064 63.381 62.300 0.029 0.000 1.148 713 V CB 1.174 33.011 31.823 0.023 0.000 0.886 713 V HN 0.205 8.742 8.190 0.057 -0.313 0.490 714 A N -0.901 121.981 122.820 0.103 0.000 2.440 714 A HA -0.052 4.335 4.320 0.112 0.000 0.251 714 A C -1.008 176.712 177.584 0.227 0.000 1.089 714 A CA 0.137 52.259 52.037 0.141 0.000 0.779 714 A CB 0.578 19.658 19.000 0.133 0.000 1.022 714 A HN -0.617 7.850 8.150 0.103 -0.255 0.492 715 G N -0.213 108.709 108.800 0.203 0.000 2.535 715 G HA2 0.344 4.409 3.960 0.176 0.000 0.303 715 G HA3 0.344 4.535 3.960 0.164 -0.133 0.303 715 G C -2.094 173.021 174.900 0.359 0.000 1.237 715 G CA -2.499 42.731 45.100 0.216 0.000 0.986 715 G HN 0.053 8.447 8.290 0.173 0.000 0.494 716 P HA -0.007 4.897 4.420 0.625 -0.108 0.272 716 P C -2.351 175.161 177.300 0.354 0.000 1.240 716 P CA -0.592 62.753 63.100 0.408 0.000 0.791 716 P CB 0.865 32.634 31.700 0.116 0.000 0.978 717 Y N -0.495 119.959 120.300 0.257 0.000 2.350 717 Y HA 0.284 5.060 4.550 0.159 -0.130 0.338 717 Y C -1.476 174.559 175.900 0.224 0.000 0.961 717 Y CA -1.864 56.350 58.100 0.190 0.000 1.100 717 Y CB 3.340 41.889 38.460 0.147 0.000 1.179 717 Y HN -0.010 8.582 8.280 0.521 0.000 0.454 718 I N 8.459 128.840 120.570 -0.316 0.000 2.379 718 I HA -0.012 4.367 4.170 0.162 -0.113 0.290 718 I C 0.458 176.392 176.117 -0.306 0.000 1.063 718 I CA 0.765 61.990 61.300 -0.125 0.000 1.351 718 I CB 0.109 38.076 38.000 -0.055 0.000 1.410 718 I HN 0.511 8.799 8.210 -0.458 -0.353 0.505 719 T N 6.812 121.371 114.554 0.009 0.000 3.044 719 T HA 0.014 4.277 4.350 -0.146 0.000 0.255 719 T C 0.312 174.731 174.700 -0.468 0.000 1.073 719 T CA 1.010 63.038 62.100 -0.121 0.000 1.125 719 T CB 0.995 69.940 68.868 0.128 0.000 0.908 719 T HN 0.275 8.628 8.240 0.188 0.000 0.480 720 F N -0.510 119.500 119.950 0.099 0.000 2.619 720 F HA 0.364 4.931 4.527 0.067 0.000 0.308 720 F C -1.938 173.915 175.800 0.088 0.000 1.097 720 F CA -0.460 57.589 58.000 0.080 0.000 0.953 720 F CB 4.391 43.433 39.000 0.070 0.000 1.287 720 F HN -0.819 7.637 8.300 0.261 0.000 0.446 721 T N -1.203 113.505 114.554 0.256 0.000 2.921 721 T HA 0.655 5.323 4.350 0.192 -0.202 0.297 721 T C -1.725 173.069 174.700 0.155 0.000 1.013 721 T CA -1.623 60.587 62.100 0.185 0.000 0.990 721 T CB 2.846 71.795 68.868 0.135 0.000 1.023 721 T HN -0.077 8.307 8.240 0.240 0.000 0.447 722 D N 4.305 124.771 120.400 0.111 0.000 2.859 722 D HA 0.359 5.046 4.640 0.078 0.000 0.223 722 D C -2.296 174.024 176.300 0.033 0.000 1.218 722 D CA -0.503 53.539 54.000 0.070 0.000 0.850 722 D CB 4.210 45.041 40.800 0.053 0.000 1.656 722 D HN 0.337 8.768 8.370 0.102 0.000 0.484 723 A N 2.709 125.546 122.820 0.027 0.000 2.477 723 A HA 0.091 4.526 4.320 0.001 -0.115 0.246 723 A C -0.923 176.652 177.584 -0.015 0.000 1.078 723 A CA 0.529 52.571 52.037 0.008 0.000 0.770 723 A CB 0.527 19.538 19.000 0.019 0.000 1.011 723 A HN 0.401 8.572 8.150 0.036 0.000 0.494 724 V N 1.125 121.020 119.914 -0.033 0.000 2.575 724 V HA -0.188 3.903 4.120 -0.048 0.000 0.242 724 V C -0.267 175.803 176.094 -0.041 0.000 1.045 724 V CA 2.156 64.429 62.300 -0.046 0.000 1.065 724 V CB 0.893 32.681 31.823 -0.059 0.000 0.717 724 V HN 0.430 8.487 8.190 -0.039 0.110 0.467 725 N N -2.748 115.928 118.700 -0.039 0.000 3.575 725 N HA 0.064 4.789 4.740 -0.025 0.000 0.343 725 N C -0.928 174.568 175.510 -0.024 0.000 1.574 725 N CA -0.339 52.692 53.050 -0.032 0.000 0.832 725 N CB 0.140 38.602 38.487 -0.042 0.000 2.151 725 N HN -0.763 7.592 8.380 -0.043 0.000 0.552 726 E N -2.345 117.842 120.200 -0.021 0.000 2.482 726 E HA -0.110 4.485 4.350 0.009 -0.240 0.196 726 E C 0.128 176.724 176.600 -0.006 0.000 1.047 726 E CA 2.377 58.775 56.400 -0.004 0.000 0.869 726 E CB -0.092 29.608 29.700 -0.000 0.000 0.836 726 E HN 0.431 8.776 8.360 -0.025 0.000 0.520 727 T N -6.603 107.924 114.554 -0.044 0.000 3.144 727 T HA 0.410 4.876 4.350 -0.031 -0.135 0.290 727 T C -1.014 173.613 174.700 -0.123 0.000 0.966 727 T CA -1.142 60.917 62.100 -0.069 0.000 0.907 727 T CB 1.489 70.293 68.868 -0.107 0.000 1.152 727 T HN -0.158 8.330 8.240 -0.058 -0.283 0.532 728 T N 4.317 118.805 114.554 -0.110 0.000 2.971 728 T HA 0.767 5.221 4.350 -0.185 -0.216 0.304 728 T C -2.151 172.480 174.700 -0.116 0.000 1.038 728 T CA -0.084 61.931 62.100 -0.141 0.000 1.007 728 T CB 3.318 72.113 68.868 -0.122 0.000 1.055 728 T HN -0.759 7.469 8.240 -0.079 -0.035 0.451 729 I N 5.795 126.275 120.570 -0.151 0.000 2.545 729 I HA 0.378 4.643 4.170 -0.050 -0.126 0.292 729 I C -2.411 173.667 176.117 -0.066 0.000 1.040 729 I CA -1.024 60.224 61.300 -0.088 0.000 1.068 729 I CB 4.380 42.330 38.000 -0.084 0.000 1.251 729 I HN 0.623 8.708 8.210 -0.209 0.000 0.424 730 M N 6.828 126.429 119.600 0.001 0.000 2.238 730 M HA 0.745 5.451 4.480 0.078 -0.180 0.350 730 M C -2.038 174.347 176.300 0.141 0.000 1.138 730 M CA -1.262 54.079 55.300 0.068 0.000 1.040 730 M CB 2.731 35.352 32.600 0.036 0.000 1.639 730 M HN 0.266 8.558 8.290 0.004 0.000 0.451 731 L N 0.814 122.185 121.223 0.247 0.000 2.341 731 L HA 1.057 5.756 4.340 0.276 -0.193 0.267 731 L C -1.786 175.330 176.870 0.410 0.000 1.009 731 L CA -2.122 52.913 54.840 0.325 0.000 0.819 731 L CB 3.257 45.529 42.059 0.355 0.000 1.323 731 L HN 0.288 8.692 8.230 0.291 0.000 0.425 732 K N -1.593 119.043 120.400 0.394 0.000 2.385 732 K HA 0.753 5.272 4.320 0.090 -0.145 0.248 732 K C -1.106 175.747 176.600 0.423 0.000 0.955 732 K CA -1.228 55.232 56.287 0.289 0.000 0.816 732 K CB 4.120 36.794 32.500 0.290 0.000 1.250 732 K HN -0.030 8.454 8.250 0.390 0.000 0.434 733 W N -1.423 120.009 121.300 0.219 0.000 3.083 733 W HA 0.627 5.489 4.660 0.152 -0.111 0.333 733 W C -1.950 174.684 176.519 0.193 0.000 1.217 733 W CA -1.686 55.746 57.345 0.146 0.000 1.170 733 W CB 2.869 32.333 29.460 0.007 0.000 1.437 733 W HN 0.013 7.992 8.180 -0.334 0.000 0.557 734 M N -1.145 118.728 119.600 0.455 0.000 2.404 734 M HA 0.424 5.056 4.480 0.253 0.000 0.338 734 M C -2.141 174.474 176.300 0.525 0.000 1.150 734 M CA -0.392 55.123 55.300 0.359 0.000 1.016 734 M CB 2.676 35.434 32.600 0.264 0.000 1.672 734 M HN 0.330 8.924 8.290 0.506 0.000 0.448 735 Y N 2.789 123.290 120.300 0.334 0.000 2.396 735 Y HA 0.305 5.039 4.550 0.307 0.000 0.332 735 Y C -2.295 173.748 175.900 0.238 0.000 1.034 735 Y CA -0.411 57.895 58.100 0.343 0.000 1.057 735 Y CB 1.845 40.629 38.460 0.540 0.000 1.220 735 Y HN 0.174 8.717 8.280 0.438 0.000 0.440 736 I N 9.082 129.339 120.570 -0.523 0.000 2.359 736 I HA 0.429 4.442 4.170 -0.261 0.000 0.284 736 I C -1.142 174.583 176.117 -0.654 0.000 1.018 736 I CA -3.630 57.419 61.300 -0.417 0.000 1.173 736 I CB 0.940 38.825 38.000 -0.192 0.000 1.326 736 I HN 0.101 8.016 8.210 -0.493 0.000 0.462 737 P HA -0.200 4.043 4.420 -0.295 0.000 0.218 737 P C 0.534 177.747 177.300 -0.145 0.000 1.146 737 P CA 2.434 65.379 63.100 -0.258 0.000 0.813 737 P CB -0.005 31.685 31.700 -0.016 0.000 0.778 738 A N -3.201 119.538 122.820 -0.134 0.000 1.978 738 A HA -0.147 4.143 4.320 -0.050 0.000 0.220 738 A C 2.397 179.939 177.584 -0.071 0.000 1.170 738 A CA 2.711 54.702 52.037 -0.077 0.000 0.636 738 A CB -0.981 17.979 19.000 -0.067 0.000 0.810 738 A HN 0.186 8.214 8.150 -0.148 0.034 0.448 739 S N -2.950 112.682 115.700 -0.114 0.000 2.469 739 S HA -0.270 4.174 4.470 -0.042 0.000 0.238 739 S C 0.995 175.588 174.600 -0.010 0.000 0.998 739 S CA 2.377 60.540 58.200 -0.063 0.000 0.957 739 S CB 0.048 63.201 63.200 -0.079 0.000 0.764 739 S HN 0.009 8.075 8.310 -0.183 0.134 0.514 740 N N 0.409 119.107 118.700 -0.003 0.000 2.480 740 N HA 0.255 5.016 4.740 0.036 0.000 0.281 740 N C -1.074 174.446 175.510 0.018 0.000 1.381 740 N CA -0.946 52.127 53.050 0.039 0.000 0.903 740 N CB 0.238 38.788 38.487 0.106 0.000 1.274 740 N HN -0.453 7.742 8.380 -0.035 0.164 0.505 741 N N -0.033 118.666 118.700 -0.001 0.000 2.900 741 N HA -0.406 4.330 4.740 -0.007 0.000 0.240 741 N C -0.576 174.932 175.510 -0.003 0.000 0.953 741 N CA 1.976 55.024 53.050 -0.003 0.000 0.950 741 N CB -0.715 37.772 38.487 0.001 0.000 1.102 741 N HN 0.408 8.641 8.380 -0.009 0.142 0.593 742 N N -5.936 112.764 118.700 0.000 0.000 2.959 742 N HA -0.387 4.430 4.740 0.002 -0.076 0.191 742 N C -0.959 174.562 175.510 0.018 0.000 0.968 742 N CA 1.139 54.192 53.050 0.005 0.000 1.041 742 N CB -0.562 37.925 38.487 -0.000 0.000 0.997 742 N HN -0.044 8.237 8.380 0.001 0.099 0.559 743 T N 3.905 118.469 114.554 0.017 0.000 2.860 743 T HA -0.178 4.171 4.350 -0.003 0.000 0.295 743 T C -1.832 172.873 174.700 0.007 0.000 1.041 743 T CA 0.632 62.736 62.100 0.007 0.000 1.132 743 T CB 0.701 69.570 68.868 0.001 0.000 1.072 743 T HN -0.500 7.691 8.240 0.016 0.059 0.504 744 P HA 0.198 4.612 4.420 -0.010 0.000 0.288 744 P C -1.652 175.579 177.300 -0.116 0.000 1.267 744 P CA -0.801 62.279 63.100 -0.033 0.000 0.815 744 P CB 0.939 32.632 31.700 -0.012 0.000 0.989 745 I N -3.016 117.456 120.570 -0.164 0.000 2.460 745 I HA 0.303 4.286 4.170 -0.438 -0.075 0.298 745 I C -0.501 175.399 176.117 -0.362 0.000 0.989 745 I CA -1.762 59.309 61.300 -0.382 0.000 1.173 745 I CB 2.654 40.311 38.000 -0.571 0.000 1.338 745 I HN -0.264 7.875 8.210 -0.118 0.000 0.456 746 H N 2.587 121.206 119.070 -0.752 0.000 2.502 746 H HA -0.035 4.228 4.556 -0.489 0.000 0.283 746 H C 0.361 175.102 175.328 -0.979 0.000 1.015 746 H CA 1.205 56.787 56.048 -0.778 0.000 1.298 746 H CB 1.045 30.365 29.762 -0.737 0.000 1.411 746 H HN 0.296 8.110 8.280 -0.777 0.000 0.556 747 G N -4.785 103.253 108.800 -1.270 0.000 2.333 747 G HA2 0.004 3.608 3.960 -0.748 0.000 0.288 747 G HA3 0.004 3.640 3.960 -0.681 -0.085 0.288 747 G C -3.100 171.103 174.900 -1.161 0.000 1.286 747 G CA 0.011 44.523 45.100 -0.980 0.000 0.865 747 G HN -0.845 6.579 8.290 -1.444 0.000 0.506 748 F N -2.555 117.252 119.950 -0.238 0.000 2.561 748 F HA 0.746 5.273 4.527 -0.243 -0.146 0.321 748 F C -0.897 174.830 175.800 -0.122 0.000 1.065 748 F CA -1.652 56.209 58.000 -0.232 0.000 0.934 748 F CB 4.756 43.518 39.000 -0.397 0.000 1.215 748 F HN -0.128 8.157 8.300 -0.024 0.000 0.471 749 Y N -1.145 119.250 120.300 0.159 0.000 2.335 749 Y HA 0.465 5.083 4.550 -0.179 -0.175 0.338 749 Y C -0.527 175.252 175.900 -0.202 0.000 0.977 749 Y CA -1.925 56.094 58.100 -0.135 0.000 1.114 749 Y CB 2.676 40.989 38.460 -0.245 0.000 1.182 749 Y HN 0.306 8.711 8.280 0.210 0.000 0.463 750 I N 2.266 122.770 120.570 -0.110 0.000 2.362 750 I HA 0.202 4.517 4.170 0.055 -0.113 0.289 750 I C -1.437 174.670 176.117 -0.017 0.000 0.994 750 I CA -0.700 60.590 61.300 -0.016 0.000 1.158 750 I CB 1.928 39.939 38.000 0.019 0.000 1.315 750 I HN 0.592 8.738 8.210 -0.107 0.000 0.451 751 Y N 6.420 126.825 120.300 0.176 0.000 2.377 751 Y HA 0.992 5.826 4.550 0.048 -0.255 0.339 751 Y C -0.510 175.604 175.900 0.357 0.000 1.011 751 Y CA -2.715 55.447 58.100 0.104 0.000 1.093 751 Y CB 2.847 41.158 38.460 -0.248 0.000 1.201 751 Y HN 0.649 9.174 8.280 0.409 0.000 0.455 752 Y N -3.881 116.714 120.300 0.493 0.000 2.513 752 Y HA 1.087 6.183 4.550 0.494 -0.249 0.340 752 Y C -2.228 173.896 175.900 0.374 0.000 1.055 752 Y CA -2.621 55.737 58.100 0.430 0.000 1.020 752 Y CB 3.935 42.513 38.460 0.197 0.000 1.301 752 Y HN 0.399 8.653 8.280 -0.044 0.000 0.453 753 R N 0.464 121.154 120.500 0.318 0.000 2.604 753 R HA 0.584 4.937 4.340 0.021 0.000 0.270 753 R C -2.961 173.372 176.300 0.056 0.000 1.052 753 R CA -2.938 53.142 56.100 -0.032 0.000 0.902 753 R CB 4.596 34.456 30.300 -0.733 0.000 1.233 753 R HN 0.306 8.826 8.270 0.417 0.000 0.455 754 P HA 0.135 4.244 4.420 -0.796 -0.167 0.265 754 P C 0.685 177.833 177.300 -0.255 0.000 1.193 754 P CA 0.102 62.956 63.100 -0.410 0.000 0.765 754 P CB 0.341 31.839 31.700 -0.338 0.000 0.823 755 T N 5.492 119.905 114.554 -0.235 0.000 2.849 755 T HA -0.367 4.244 4.350 -0.113 -0.329 0.270 755 T C 0.642 175.267 174.700 -0.126 0.000 1.066 755 T CA 3.422 65.440 62.100 -0.136 0.000 1.130 755 T CB -0.179 68.632 68.868 -0.094 0.000 0.864 755 T HN 0.402 8.355 8.240 -0.296 0.110 0.481 756 D N -0.582 119.732 120.400 -0.143 0.000 2.309 756 D HA -0.025 4.562 4.640 -0.090 0.000 0.212 756 D C -0.652 175.585 176.300 -0.106 0.000 0.968 756 D CA 1.458 55.393 54.000 -0.109 0.000 0.882 756 D CB -0.143 40.595 40.800 -0.103 0.000 0.918 756 D HN 0.154 8.397 8.370 -0.175 0.023 0.503 757 S N -0.579 115.040 115.700 -0.135 0.000 2.525 757 S HA -0.012 4.394 4.470 -0.107 0.000 0.278 757 S C -0.814 173.701 174.600 -0.141 0.000 1.234 757 S CA -0.208 57.911 58.200 -0.135 0.000 1.058 757 S CB 0.775 63.877 63.200 -0.163 0.000 0.983 757 S HN -0.434 7.643 8.310 -0.159 0.137 0.495 758 D N 4.011 124.349 120.400 -0.104 0.000 2.462 758 D HA 0.145 4.726 4.640 -0.097 0.000 0.221 758 D C -0.670 175.583 176.300 -0.077 0.000 1.173 758 D CA -0.469 53.479 54.000 -0.086 0.000 0.831 758 D CB 0.412 41.180 40.800 -0.054 0.000 1.001 758 D HN 0.247 8.564 8.370 -0.088 0.000 0.499 759 N N 1.641 120.283 118.700 -0.097 0.000 2.426 759 N HA 0.134 4.847 4.740 -0.044 0.000 0.257 759 N C 0.198 175.663 175.510 -0.075 0.000 1.002 759 N CA -0.429 52.580 53.050 -0.069 0.000 0.942 759 N CB 1.228 39.677 38.487 -0.062 0.000 1.112 759 N HN -0.490 7.759 8.380 -0.118 0.061 0.499 760 D N 6.503 126.900 120.400 -0.005 0.000 2.263 760 D HA -0.177 4.558 4.640 0.159 0.000 0.208 760 D C 1.349 177.717 176.300 0.114 0.000 0.971 760 D CA 2.607 56.666 54.000 0.098 0.000 0.867 760 D CB -0.230 40.619 40.800 0.083 0.000 0.929 760 D HN 0.683 9.054 8.370 0.001 0.000 0.492 761 S N -2.630 113.090 115.700 0.033 0.000 2.474 761 S HA -0.219 4.279 4.470 0.047 0.000 0.235 761 S C 0.394 174.999 174.600 0.007 0.000 0.997 761 S CA 1.889 60.105 58.200 0.026 0.000 0.949 761 S CB -0.203 62.999 63.200 0.002 0.000 0.766 761 S HN -0.246 8.040 8.310 0.010 0.030 0.517 762 D N -1.705 118.665 120.400 -0.051 0.000 2.349 762 D HA 0.067 4.671 4.640 -0.060 0.000 0.224 762 D C -0.329 175.903 176.300 -0.114 0.000 1.029 762 D CA 0.489 54.432 54.000 -0.095 0.000 0.879 762 D CB 0.318 41.026 40.800 -0.153 0.000 0.906 762 D HN -0.530 7.645 8.370 -0.079 0.147 0.528 763 Y N -0.654 119.617 120.300 -0.048 0.000 2.425 763 Y HA -0.297 4.358 4.550 -0.069 -0.147 0.331 763 Y C 0.032 175.862 175.900 -0.116 0.000 1.157 763 Y CA 1.541 59.609 58.100 -0.053 0.000 1.372 763 Y CB 0.611 39.086 38.460 0.025 0.000 1.253 763 Y HN -0.890 7.429 8.280 0.137 0.044 0.536 764 K N 4.287 124.585 120.400 -0.170 0.000 2.095 764 K HA 0.240 4.441 4.320 -0.197 0.000 0.252 764 K C -1.501 174.813 176.600 -0.476 0.000 0.977 764 K CA -1.410 54.653 56.287 -0.374 0.000 0.900 764 K CB 3.149 35.298 32.500 -0.586 0.000 1.060 764 K HN 0.404 8.476 8.250 -0.297 0.000 0.449 765 K N 3.118 123.307 120.400 -0.351 0.000 2.426 765 K HA 0.496 4.686 4.320 -0.544 -0.197 0.254 765 K C -0.948 175.567 176.600 -0.142 0.000 0.936 765 K CA -0.990 55.051 56.287 -0.410 0.000 0.801 765 K CB 2.666 34.815 32.500 -0.586 0.000 1.139 765 K HN 0.284 8.366 8.250 -0.280 0.000 0.424 766 D N 5.844 126.252 120.400 0.012 0.000 2.228 766 D HA 0.399 5.078 4.640 0.065 0.000 0.247 766 D C -1.737 174.564 176.300 0.001 0.000 0.995 766 D CA -0.660 53.376 54.000 0.061 0.000 0.903 766 D CB 2.941 43.841 40.800 0.168 0.000 1.205 766 D HN 0.194 8.594 8.370 0.049 0.000 0.459 767 M N 2.602 122.224 119.600 0.038 0.000 2.383 767 M HA 0.693 5.460 4.480 0.195 -0.170 0.325 767 M C -1.828 174.475 176.300 0.006 0.000 1.092 767 M CA -1.807 53.568 55.300 0.125 0.000 0.961 767 M CB 2.618 35.352 32.600 0.222 0.000 1.672 767 M HN 0.027 8.337 8.290 0.033 0.000 0.438 768 V N 0.512 120.436 119.914 0.017 0.000 3.046 768 V HA 0.531 4.646 4.120 -0.008 0.000 0.316 768 V C -2.011 174.145 176.094 0.103 0.000 1.104 768 V CA -3.222 59.093 62.300 0.024 0.000 1.006 768 V CB 2.968 34.795 31.823 0.006 0.000 1.058 768 V HN 0.425 8.654 8.190 0.064 0.000 0.440 769 E N 0.044 120.291 120.200 0.077 0.000 2.345 769 E HA 0.094 4.417 4.350 -0.044 0.000 0.259 769 E C 1.493 178.154 176.600 0.101 0.000 1.117 769 E CA -0.361 56.053 56.400 0.024 0.000 0.913 769 E CB 1.880 31.580 29.700 0.000 0.000 1.057 769 E HN 0.212 8.606 8.360 0.056 0.000 0.432 770 G N -0.297 108.463 108.800 -0.066 0.000 2.559 770 G HA2 -0.235 3.500 3.960 -0.375 0.000 0.216 770 G HA3 -0.235 3.588 3.960 -0.228 0.000 0.216 770 G C -0.549 174.478 174.900 0.213 0.000 1.126 770 G CA 1.679 46.709 45.100 -0.117 0.000 0.778 770 G HN 0.639 8.853 8.290 -0.126 0.000 0.543 771 D N -4.072 116.449 120.400 0.202 0.000 2.369 771 D HA 0.004 4.791 4.640 0.245 0.000 0.211 771 D C -0.119 176.337 176.300 0.259 0.000 1.077 771 D CA -0.760 53.371 54.000 0.220 0.000 0.842 771 D CB -0.444 40.428 40.800 0.121 0.000 0.947 771 D HN -0.187 8.213 8.370 0.139 0.054 0.509 772 K N 0.696 121.272 120.400 0.294 0.000 2.118 772 K HA 0.218 4.490 4.320 -0.079 0.000 0.267 772 K C -1.012 175.560 176.600 -0.047 0.000 0.991 772 K CA -1.069 55.240 56.287 0.036 0.000 0.916 772 K CB 1.160 33.623 32.500 -0.062 0.000 1.041 772 K HN -0.390 8.050 8.250 0.409 0.055 0.455 773 Y N -5.479 114.479 120.300 -0.570 0.000 2.707 773 Y HA 0.216 3.536 4.550 -2.050 0.000 0.249 773 Y C -2.289 172.666 175.900 -1.575 0.000 1.166 773 Y CA -1.507 55.804 58.100 -1.315 0.000 1.184 773 Y CB 0.321 38.419 38.460 -0.603 0.000 1.240 773 Y HN 0.157 7.877 8.280 -0.933 0.000 0.547 774 W N -3.076 117.261 121.300 -1.604 0.000 3.137 774 W HA 0.647 4.902 4.660 -0.905 -0.138 0.324 774 W C -2.352 174.038 176.519 -0.214 0.000 1.253 774 W CA -1.856 54.949 57.345 -0.900 0.000 1.183 774 W CB 2.348 31.415 29.460 -0.655 0.000 1.424 774 W HN -0.657 6.611 8.180 -1.520 0.000 0.566 775 H N -0.369 118.843 119.070 0.238 0.000 3.079 775 H HA 0.233 4.632 4.556 -0.262 0.000 0.356 775 H C -2.400 173.090 175.328 0.269 0.000 1.221 775 H CA 0.174 56.287 56.048 0.109 0.000 1.185 775 H CB 3.510 33.415 29.762 0.239 0.000 1.882 775 H HN 0.189 8.822 8.280 0.587 0.000 0.543 776 S N 4.776 120.251 115.700 -0.375 0.000 2.438 776 S HA 0.488 5.014 4.470 -0.174 -0.160 0.316 776 S C -0.831 173.330 174.600 -0.732 0.000 1.084 776 S CA -0.777 57.223 58.200 -0.333 0.000 1.107 776 S CB 1.148 64.304 63.200 -0.074 0.000 0.981 776 S HN 0.144 8.184 8.310 -0.449 0.000 0.466 777 I N 7.926 128.181 120.570 -0.525 0.000 2.371 777 I HA 0.066 3.950 4.170 -0.476 0.000 0.290 777 I C -0.737 175.170 176.117 -0.351 0.000 1.028 777 I CA 0.361 61.362 61.300 -0.498 0.000 1.345 777 I CB 0.582 38.191 38.000 -0.652 0.000 1.407 777 I HN 0.485 8.473 8.210 -0.371 0.000 0.501 778 S N 6.545 122.119 115.700 -0.210 0.000 2.798 778 S HA 0.296 4.782 4.470 -0.188 -0.129 0.312 778 S C -0.316 174.286 174.600 0.002 0.000 1.122 778 S CA -2.049 56.078 58.200 -0.122 0.000 0.949 778 S CB 2.418 65.588 63.200 -0.051 0.000 1.235 778 S HN -0.038 8.184 8.310 -0.146 0.000 0.552 779 H N -3.967 115.066 119.070 -0.061 0.000 2.770 779 H HA -0.290 4.263 4.556 -0.004 0.000 0.309 779 H C -0.606 174.719 175.328 -0.006 0.000 1.206 779 H CA 1.397 57.437 56.048 -0.014 0.000 1.147 779 H CB -1.828 27.945 29.762 0.018 0.000 1.422 779 H HN 0.345 8.379 8.280 -0.410 0.000 0.420 780 L N -3.544 117.665 121.223 -0.023 0.000 2.400 780 L HA 0.197 4.571 4.340 0.057 0.000 0.264 780 L C 0.168 177.100 176.870 0.104 0.000 1.061 780 L CA -0.866 53.969 54.840 -0.008 0.000 0.799 780 L CB 1.585 43.489 42.059 -0.258 0.000 1.240 780 L HN -0.219 7.840 8.230 -0.092 0.116 0.461 781 Q N -0.281 119.667 119.800 0.246 0.000 2.259 781 Q HA 0.354 4.767 4.340 0.122 0.000 0.249 781 Q C -1.931 174.160 176.000 0.152 0.000 0.914 781 Q CA -3.140 52.770 55.803 0.178 0.000 0.904 781 Q CB -0.587 28.253 28.738 0.169 0.000 1.213 781 Q HN 0.094 8.618 8.270 0.422 0.000 0.428 782 P HA 0.020 4.711 4.420 0.060 -0.235 0.269 782 P C 0.191 177.528 177.300 0.062 0.000 1.215 782 P CA 0.008 63.146 63.100 0.062 0.000 0.780 782 P CB 0.611 32.332 31.700 0.035 0.000 0.898 783 E N -0.466 119.767 120.200 0.054 0.000 2.269 783 E HA -0.510 3.864 4.350 0.040 0.000 0.223 783 E C -1.566 175.054 176.600 0.032 0.000 1.244 783 E CA 1.266 57.689 56.400 0.039 0.000 0.713 783 E CB -1.146 28.567 29.700 0.021 0.000 1.178 783 E HN 0.333 8.610 8.360 0.052 0.114 0.370 784 T N 0.295 114.887 114.554 0.063 0.000 2.848 784 T HA 0.234 4.545 4.350 -0.064 0.000 0.285 784 T C -1.755 172.928 174.700 -0.029 0.000 0.995 784 T CA -0.819 61.268 62.100 -0.022 0.000 0.970 784 T CB 2.776 71.620 68.868 -0.040 0.000 0.976 784 T HN -0.216 8.093 8.240 0.115 0.000 0.441 785 S N 5.131 120.752 115.700 -0.132 0.000 2.528 785 S HA 0.099 4.754 4.470 0.041 -0.160 0.277 785 S C -0.693 173.719 174.600 -0.314 0.000 1.297 785 S CA -0.053 58.091 58.200 -0.092 0.000 1.052 785 S CB 0.583 63.745 63.200 -0.062 0.000 0.917 785 S HN 0.402 8.628 8.310 -0.139 0.000 0.492 786 Y N 6.012 126.342 120.300 0.049 0.000 2.485 786 Y HA 0.350 5.075 4.550 0.055 -0.142 0.345 786 Y C -0.756 175.194 175.900 0.083 0.000 0.998 786 Y CA -0.987 57.157 58.100 0.074 0.000 1.059 786 Y CB 4.101 42.636 38.460 0.125 0.000 1.234 786 Y HN 0.769 9.211 8.280 0.269 0.000 0.461 787 D N 0.908 121.441 120.400 0.221 0.000 2.210 787 D HA 0.591 5.510 4.640 0.177 -0.172 0.249 787 D C -0.786 175.739 176.300 0.375 0.000 1.078 787 D CA -0.491 53.640 54.000 0.219 0.000 0.875 787 D CB 1.624 42.512 40.800 0.147 0.000 1.175 787 D HN 0.494 8.967 8.370 0.172 0.000 0.440 788 I N 1.736 122.485 120.570 0.298 0.000 2.512 788 I HA 0.715 5.339 4.170 0.399 -0.215 0.287 788 I C -2.020 174.201 176.117 0.174 0.000 1.069 788 I CA -1.139 60.338 61.300 0.295 0.000 1.056 788 I CB 2.947 41.088 38.000 0.234 0.000 1.229 788 I HN 0.354 8.697 8.210 0.222 0.000 0.429 789 K N 3.862 124.344 120.400 0.138 0.000 2.495 789 K HA 0.741 5.096 4.320 0.059 0.000 0.268 789 K C -2.153 174.562 176.600 0.192 0.000 1.008 789 K CA -1.954 54.365 56.287 0.054 0.000 0.882 789 K CB 4.492 36.898 32.500 -0.157 0.000 1.443 789 K HN 0.325 8.687 8.250 0.186 0.000 0.447 790 M N -4.807 114.930 119.600 0.229 0.000 2.721 790 M HA 0.807 5.688 4.480 0.457 -0.126 0.271 790 M C -2.419 174.063 176.300 0.304 0.000 1.259 790 M CA -0.461 54.998 55.300 0.266 0.000 0.835 790 M CB 4.852 37.398 32.600 -0.090 0.000 1.689 790 M HN 0.421 8.831 8.290 0.200 0.000 0.470 791 Q N -2.484 117.488 119.800 0.286 0.000 2.501 791 Q HA 0.868 5.270 4.340 0.104 0.000 0.288 791 Q C -0.980 175.095 176.000 0.125 0.000 1.051 791 Q CA -1.472 54.433 55.803 0.170 0.000 0.788 791 Q CB 5.864 34.705 28.738 0.172 0.000 1.469 791 Q HN 0.027 8.483 8.270 0.310 0.000 0.416 792 C N -2.746 116.536 119.300 -0.030 0.000 2.349 792 C HA 0.870 5.236 4.460 -0.368 -0.126 0.361 792 C C -1.182 173.677 174.990 -0.218 0.000 1.189 792 C CA -3.059 55.766 59.018 -0.322 0.000 2.155 792 C CB 3.581 30.885 27.740 -0.726 0.000 2.336 792 C HN 0.336 8.532 8.230 -0.056 0.000 0.540 793 F N -3.952 115.681 119.950 -0.528 0.000 2.711 793 F HA 0.950 5.414 4.527 -0.305 -0.121 0.313 793 F C -2.644 172.898 175.800 -0.430 0.000 1.141 793 F CA -1.840 55.916 58.000 -0.408 0.000 0.941 793 F CB 3.049 41.794 39.000 -0.425 0.000 1.349 793 F HN 0.294 8.060 8.300 -0.890 0.000 0.464 794 N N -1.858 116.664 118.700 -0.296 0.000 3.506 794 N HA 0.324 4.391 4.740 -1.121 0.000 0.331 794 N C 0.848 176.168 175.510 -0.316 0.000 1.631 794 N CA -1.646 50.999 53.050 -0.675 0.000 0.786 794 N CB 1.734 39.804 38.487 -0.697 0.000 2.023 794 N HN -0.075 8.255 8.380 -0.083 0.000 0.621 795 E N -0.397 119.542 120.200 -0.434 0.000 2.150 795 E HA -0.259 4.101 4.350 0.017 0.000 0.193 795 E C 0.799 177.371 176.600 -0.046 0.000 0.985 795 E CA 2.453 58.800 56.400 -0.087 0.000 0.814 795 E CB -0.942 28.758 29.700 0.000 0.000 0.752 795 E HN 0.427 8.383 8.360 -0.673 0.000 0.466 796 G N -0.728 108.020 108.800 -0.086 0.000 2.470 796 G HA2 -0.156 3.784 3.960 -0.032 0.000 0.220 796 G HA3 -0.156 3.792 3.960 -0.059 -0.023 0.220 796 G C -0.716 174.168 174.900 -0.027 0.000 1.121 796 G CA 0.176 45.246 45.100 -0.049 0.000 0.766 796 G HN -0.305 8.058 8.290 -0.139 -0.156 0.553 797 G N -1.444 107.349 108.800 -0.011 0.000 2.302 797 G HA2 -0.152 3.831 3.960 0.039 0.000 0.276 797 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.276 797 G C -2.982 171.944 174.900 0.044 0.000 1.316 797 G CA -0.624 44.488 45.100 0.019 0.000 0.988 797 G HN -0.775 7.460 8.290 -0.018 0.044 0.479 798 E N -0.906 119.307 120.200 0.023 0.000 2.202 798 E HA 0.750 5.282 4.350 0.081 -0.133 0.272 798 E C -0.206 176.357 176.600 -0.061 0.000 0.951 798 E CA -1.850 54.563 56.400 0.023 0.000 0.813 798 E CB 2.191 31.905 29.700 0.023 0.000 1.151 798 E HN -0.006 8.351 8.360 -0.005 0.000 0.398 799 S N 2.753 118.412 115.700 -0.067 0.000 2.596 799 S HA -0.020 4.626 4.470 -0.051 -0.207 0.260 799 S C 1.136 175.638 174.600 -0.163 0.000 1.336 799 S CA 0.109 58.265 58.200 -0.073 0.000 0.993 799 S CB 0.742 63.924 63.200 -0.029 0.000 0.923 799 S HN 0.217 8.498 8.310 -0.049 0.000 0.567 800 E N 1.380 121.518 120.200 -0.104 0.000 2.459 800 E HA -0.122 4.106 4.350 -0.204 0.000 0.264 800 E C 0.095 176.614 176.600 -0.135 0.000 1.055 800 E CA 0.186 56.511 56.400 -0.124 0.000 0.957 800 E CB 0.290 29.992 29.700 0.003 0.000 0.952 800 E HN 0.023 8.354 8.360 -0.047 0.000 0.448 801 F N -1.085 118.855 119.950 -0.017 0.000 2.506 801 F HA -0.058 4.625 4.527 -0.027 -0.172 0.351 801 F C 1.711 177.519 175.800 0.014 0.000 1.136 801 F CA 0.899 58.878 58.000 -0.035 0.000 1.298 801 F CB 1.045 39.976 39.000 -0.115 0.000 1.145 801 F HN -0.042 8.157 8.300 -0.168 0.000 0.593 802 S N 2.056 117.904 115.700 0.247 0.000 2.626 802 S HA -0.111 4.544 4.470 0.185 -0.074 0.257 802 S C 0.176 174.849 174.600 0.120 0.000 1.288 802 S CA -0.567 57.732 58.200 0.165 0.000 0.980 802 S CB 1.008 64.267 63.200 0.099 0.000 0.975 802 S HN 0.195 8.665 8.310 0.266 0.000 0.577 803 N N -1.817 116.927 118.700 0.073 0.000 2.283 803 N HA -0.231 4.542 4.740 0.056 0.000 0.236 803 N C -1.673 173.829 175.510 -0.015 0.000 1.252 803 N CA 0.642 53.701 53.050 0.015 0.000 0.856 803 N CB -0.136 38.301 38.487 -0.084 0.000 1.099 803 N HN 0.154 8.589 8.380 0.092 0.000 0.444 804 V N 0.898 120.811 119.914 -0.002 0.000 2.347 804 V HA 0.173 4.455 4.120 0.010 -0.156 0.280 804 V C -0.406 175.700 176.094 0.021 0.000 1.021 804 V CA -1.011 61.295 62.300 0.009 0.000 0.847 804 V CB 1.095 32.925 31.823 0.012 0.000 0.990 804 V HN 0.091 8.286 8.190 0.009 0.000 0.444 805 M N 7.295 126.918 119.600 0.038 0.000 2.342 805 M HA 0.254 4.748 4.480 0.023 0.000 0.332 805 M C -1.244 175.106 176.300 0.083 0.000 1.166 805 M CA -1.811 53.516 55.300 0.045 0.000 1.086 805 M CB 1.860 34.487 32.600 0.045 0.000 1.541 805 M HN 0.418 8.739 8.290 0.052 0.000 0.462 806 I N -0.447 120.167 120.570 0.073 0.000 2.466 806 I HA 0.622 5.075 4.170 0.111 -0.216 0.289 806 I C -0.661 175.512 176.117 0.093 0.000 1.026 806 I CA -1.209 60.143 61.300 0.086 0.000 1.078 806 I CB 3.105 41.139 38.000 0.056 0.000 1.249 806 I HN 0.016 8.261 8.210 0.058 0.000 0.429 807 C N 5.992 125.368 119.300 0.126 0.000 2.782 807 C HA 0.316 4.835 4.460 0.099 0.000 0.328 807 C C -2.349 172.736 174.990 0.159 0.000 1.145 807 C CA -1.580 57.513 59.018 0.125 0.000 1.358 807 C CB 3.111 30.927 27.740 0.126 0.000 1.841 807 C HN 0.739 9.063 8.230 0.156 0.000 0.477 808 E N 6.781 127.052 120.200 0.120 0.000 2.191 808 E HA 0.737 5.401 4.350 0.167 -0.214 0.278 808 E C -0.420 176.253 176.600 0.121 0.000 0.972 808 E CA -1.346 55.130 56.400 0.127 0.000 0.804 808 E CB 2.470 32.212 29.700 0.070 0.000 1.110 808 E HN 0.239 8.655 8.360 0.094 0.000 0.394 809 T N 1.028 115.675 114.554 0.155 0.000 2.734 809 T HA -0.160 4.228 4.350 0.064 0.000 0.314 809 T C 0.522 175.259 174.700 0.061 0.000 1.057 809 T CA 0.585 62.742 62.100 0.095 0.000 1.047 809 T CB 0.922 69.858 68.868 0.114 0.000 0.991 809 T HN 0.003 8.382 8.240 0.231 0.000 0.540 810 K N 0.755 121.176 120.400 0.035 0.000 2.168 810 K HA 0.016 4.351 4.320 0.025 0.000 0.258 810 K C 0.299 176.914 176.600 0.024 0.000 1.010 810 K CA -0.468 55.833 56.287 0.023 0.000 0.929 810 K CB 0.968 33.473 32.500 0.008 0.000 0.998 810 K HN -0.411 7.855 8.250 0.025 0.000 0.479 811 A N 1.201 124.032 122.820 0.018 0.000 2.406 811 A HA -0.116 4.216 4.320 0.019 0.000 0.243 811 A C -0.150 177.439 177.584 0.010 0.000 1.082 811 A CA 0.100 52.146 52.037 0.015 0.000 0.786 811 A CB 0.311 19.318 19.000 0.011 0.000 1.029 811 A HN 0.188 8.347 8.150 0.016 0.000 0.495 812 R N 1.396 121.902 120.500 0.009 0.000 2.585 812 R HA -0.274 4.286 4.340 0.004 -0.218 0.275 812 R C 0.326 176.627 176.300 0.002 0.000 1.018 812 R CA 0.541 56.645 56.100 0.005 0.000 1.072 812 R CB 0.339 30.643 30.300 0.006 0.000 0.953 812 R HN 0.176 8.453 8.270 0.011 0.000 0.419 813 K N 0.000 120.399 120.400 -0.001 0.000 2.780 813 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 813 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 813 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 813 K HN 0.000 8.407 8.250 -0.003 -0.158 0.543