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 2oxg_1_D DATA FIRST_RESID 1 DATA SEQUENCE STVDELTAAF TGGAATGEGG LTLTAPEIAE NGNTVPIEVK APGAVAIMLL DATA SEQUENCE AAGNPEPAVA TFNFGPAAAD QRAATRIRLA QTQDVIALAK MADGSVVKAQ DATA SEQUENCE TTVKVTIGGX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXG DATA SEQUENCE S 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 1 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.600 174.600 0.001 0.000 1.055 1 S CA 0.000 58.201 58.200 0.002 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 T N -1.448 113.107 114.554 0.003 0.000 2.942 2 T HA 0.678 5.028 4.350 0.000 0.000 0.289 2 T C 1.172 175.873 174.700 0.002 0.000 1.044 2 T CA -0.344 61.757 62.100 0.002 0.000 1.023 2 T CB 1.090 69.960 68.868 0.004 0.000 1.123 2 T HN 0.828 9.068 8.240 -0.000 0.000 0.512 3 V N 1.125 121.038 119.914 -0.001 0.000 2.392 3 V HA -0.154 3.966 4.120 0.000 0.000 0.249 3 V C 2.351 178.448 176.094 0.005 0.000 1.059 3 V CA 2.134 64.431 62.300 -0.003 0.000 1.051 3 V CB -0.810 31.009 31.823 -0.007 0.000 0.658 3 V HN 0.876 9.066 8.190 -0.000 0.000 0.455 4 D N -0.230 120.176 120.400 0.009 0.000 2.117 4 D HA -0.154 4.486 4.640 0.000 0.000 0.197 4 D C 2.245 178.559 176.300 0.023 0.000 0.987 4 D CA 1.271 55.281 54.000 0.016 0.000 0.829 4 D CB -0.123 40.685 40.800 0.014 0.000 0.961 4 D HN 0.570 8.940 8.370 -0.000 0.000 0.460 5 E N 0.009 120.220 120.200 0.020 0.000 2.072 5 E HA -0.060 4.290 4.350 0.000 0.000 0.191 5 E C 2.303 178.925 176.600 0.036 0.000 0.985 5 E CA 0.367 56.782 56.400 0.024 0.000 0.801 5 E CB -0.017 29.693 29.700 0.018 0.000 0.750 5 E HN 0.224 8.584 8.360 -0.000 0.000 0.452 6 L N 0.597 121.838 121.223 0.030 0.000 2.093 6 L HA -0.145 4.195 4.340 0.000 0.000 0.208 6 L C 2.442 179.357 176.870 0.075 0.000 1.085 6 L CA 1.033 55.899 54.840 0.043 0.000 0.755 6 L CB -0.345 41.721 42.059 0.012 0.000 0.904 6 L HN 0.192 8.422 8.230 -0.000 0.000 0.435 7 T N -0.165 114.422 114.554 0.055 0.000 2.708 7 T HA -0.183 4.167 4.350 0.000 0.000 0.266 7 T C 1.998 176.770 174.700 0.120 0.000 1.037 7 T CA 1.365 63.516 62.100 0.084 0.000 1.146 7 T CB -0.242 68.656 68.868 0.049 0.000 0.865 7 T HN 0.445 8.685 8.240 -0.000 0.000 0.435 8 A N 1.428 124.295 122.820 0.079 0.000 1.933 8 A HA 0.121 4.441 4.320 0.000 0.000 0.218 8 A C 2.623 180.252 177.584 0.074 0.000 1.175 8 A CA 1.916 53.993 52.037 0.067 0.000 0.628 8 A CB -1.104 17.922 19.000 0.043 0.000 0.814 8 A HN 0.512 8.662 8.150 -0.000 0.000 0.444 9 A N -1.151 121.720 122.820 0.086 0.000 1.858 9 A HA -0.052 4.268 4.320 0.000 0.000 0.216 9 A C 2.086 179.737 177.584 0.111 0.000 1.190 9 A CA 1.614 53.700 52.037 0.082 0.000 0.617 9 A CB -0.806 18.242 19.000 0.080 0.000 0.827 9 A HN 0.657 8.807 8.150 -0.000 0.000 0.443 10 F N 1.762 121.717 119.950 0.009 0.000 2.134 10 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 10 F C 2.789 178.598 175.800 0.015 0.000 1.097 10 F CA 2.472 60.480 58.000 0.013 0.000 1.264 10 F CB -0.406 38.604 39.000 0.017 0.000 1.001 10 F HN 0.375 8.675 8.300 -0.000 0.000 0.479 11 T N -2.661 111.986 114.554 0.154 0.000 2.770 11 T HA 0.179 4.529 4.350 0.000 0.000 0.263 11 T C 2.131 176.817 174.700 -0.024 0.000 1.039 11 T CA 1.446 63.580 62.100 0.057 0.000 1.142 11 T CB -0.967 67.962 68.868 0.102 0.000 0.868 11 T HN 0.642 8.882 8.240 -0.000 0.000 0.435 12 G N 1.467 110.269 108.800 0.004 0.000 5.452 12 G HA2 -0.103 3.857 3.960 0.000 0.000 0.310 12 G HA3 -0.103 3.857 3.960 0.000 0.000 0.310 12 G C 0.932 175.831 174.900 -0.002 0.000 1.392 12 G CA 0.389 45.484 45.100 -0.009 0.000 0.942 12 G HN 1.762 10.052 8.290 -0.000 0.000 0.776 13 G N -0.361 108.432 108.800 -0.012 0.000 5.068 13 G HA2 0.649 4.609 3.960 0.000 0.000 0.218 13 G HA3 0.649 4.609 3.960 0.000 0.000 0.218 13 G C 0.229 175.122 174.900 -0.011 0.000 0.891 13 G CA 1.319 46.415 45.100 -0.006 0.000 0.776 13 G HN 1.887 10.177 8.290 -0.000 0.000 0.284 14 A N 0.776 123.584 122.820 -0.019 0.000 2.445 14 A HA 0.688 5.008 4.320 0.000 0.000 0.242 14 A C 1.183 178.763 177.584 -0.007 0.000 1.075 14 A CA 0.504 52.526 52.037 -0.024 0.000 0.777 14 A CB 0.268 19.242 19.000 -0.045 0.000 1.013 14 A HN 1.759 9.909 8.150 -0.000 0.000 0.493 15 A N 2.775 125.591 122.820 -0.007 0.000 2.573 15 A HA 0.349 4.669 4.320 0.000 0.000 0.250 15 A C 0.865 178.455 177.584 0.009 0.000 1.049 15 A CA 0.611 52.648 52.037 0.001 0.000 0.767 15 A CB -0.829 18.170 19.000 -0.001 0.000 0.965 15 A HN 0.949 9.099 8.150 -0.000 0.000 0.514 16 T N 3.833 118.395 114.554 0.014 0.000 2.708 16 T HA 0.286 4.636 4.350 0.000 0.000 0.271 16 T C 1.247 175.959 174.700 0.020 0.000 0.985 16 T CA 0.867 62.980 62.100 0.022 0.000 1.229 16 T CB -0.175 68.706 68.868 0.021 0.000 0.934 16 T HN 0.998 9.238 8.240 -0.000 0.000 0.522 17 G N 2.665 111.481 108.800 0.026 0.000 2.720 17 G HA2 0.025 3.985 3.960 0.000 0.000 0.237 17 G HA3 0.025 3.985 3.960 0.000 0.000 0.237 17 G C 0.903 175.814 174.900 0.018 0.000 1.239 17 G CA -0.595 44.519 45.100 0.023 0.000 0.847 17 G HN 0.684 8.974 8.290 -0.000 0.000 0.593 18 E N 0.390 120.598 120.200 0.013 0.000 2.482 18 E HA 0.178 4.528 4.350 0.000 0.000 0.196 18 E C 1.422 178.028 176.600 0.009 0.000 1.047 18 E CA 0.913 57.318 56.400 0.009 0.000 0.869 18 E CB 0.047 29.750 29.700 0.005 0.000 0.836 18 E HN 0.995 9.355 8.360 -0.000 0.000 0.520 19 G N -0.417 108.391 108.800 0.013 0.000 2.373 19 G HA2 0.218 4.178 3.960 0.000 0.000 0.634 19 G HA3 0.218 4.178 3.960 0.000 0.000 0.634 19 G C 0.091 174.995 174.900 0.007 0.000 1.267 19 G CA -0.170 44.937 45.100 0.011 0.000 1.008 19 G HN 0.642 8.932 8.290 -0.000 0.000 0.497 20 G N -1.828 106.973 108.800 0.002 0.000 2.742 20 G HA2 0.409 4.369 3.960 0.000 0.000 0.257 20 G HA3 0.409 4.369 3.960 0.000 0.000 0.257 20 G C -0.455 174.442 174.900 -0.005 0.000 1.143 20 G CA 0.589 45.685 45.100 -0.007 0.000 1.064 20 G HN 2.223 10.513 8.290 -0.000 0.000 0.529 21 L N 1.283 122.506 121.223 -0.000 0.000 2.505 21 L HA 0.909 5.249 4.340 0.000 0.000 0.266 21 L C 0.048 176.916 176.870 -0.003 0.000 0.954 21 L CA 0.221 55.062 54.840 0.001 0.000 0.852 21 L CB 2.225 44.296 42.059 0.021 0.000 1.282 21 L HN 0.854 9.084 8.230 -0.000 0.000 0.403 22 T N 2.410 116.956 114.554 -0.012 0.000 2.887 22 T HA 0.775 5.125 4.350 0.000 0.000 0.288 22 T C -1.127 173.565 174.700 -0.013 0.000 1.021 22 T CA -0.688 61.405 62.100 -0.012 0.000 1.000 22 T CB 1.703 70.560 68.868 -0.018 0.000 1.034 22 T HN 0.720 8.960 8.240 -0.000 0.000 0.467 23 L N 2.758 123.977 121.223 -0.008 0.000 2.404 23 L HA 0.705 5.045 4.340 0.000 0.000 0.272 23 L C -0.244 176.622 176.870 -0.006 0.000 0.980 23 L CA -0.110 54.727 54.840 -0.005 0.000 0.836 23 L CB 1.796 43.857 42.059 0.004 0.000 1.238 23 L HN 1.131 9.361 8.230 -0.000 0.000 0.408 24 T N 2.397 116.946 114.554 -0.009 0.000 2.856 24 T HA 1.010 5.360 4.350 0.000 0.000 0.283 24 T C -0.377 174.321 174.700 -0.003 0.000 1.008 24 T CA -0.097 61.999 62.100 -0.007 0.000 0.997 24 T CB 1.860 70.722 68.868 -0.011 0.000 0.992 24 T HN 1.109 9.349 8.240 -0.000 0.000 0.454 25 A N 2.750 125.570 122.820 -0.000 0.000 2.599 25 A HA 0.869 5.189 4.320 0.000 0.000 0.290 25 A C -3.048 174.537 177.584 0.002 0.000 1.101 25 A CA -1.618 50.421 52.037 0.003 0.000 0.674 25 A CB 0.192 19.196 19.000 0.006 0.000 1.277 25 A HN 0.706 8.856 8.150 -0.000 0.000 0.419 26 P HA 0.180 4.600 4.420 -0.000 0.000 0.269 26 P C 0.598 177.899 177.300 0.002 0.000 1.209 26 P CA -0.168 62.933 63.100 0.002 0.000 0.776 26 P CB 0.708 32.410 31.700 0.003 0.000 0.876 27 E N 1.498 121.698 120.200 0.001 0.000 2.077 27 E HA -0.130 4.220 4.350 0.000 0.000 0.193 27 E C 0.214 176.815 176.600 0.002 0.000 0.989 27 E CA 1.022 57.423 56.400 0.001 0.000 0.800 27 E CB 0.114 29.815 29.700 0.001 0.000 0.746 27 E HN 0.435 8.795 8.360 -0.000 0.000 0.452 28 I N 0.120 120.691 120.570 0.002 0.000 2.499 28 I HA 0.382 4.552 4.170 0.000 0.000 0.288 28 I C -1.241 174.877 176.117 0.002 0.000 1.048 28 I CA -0.612 60.689 61.300 0.002 0.000 1.062 28 I CB 1.727 39.728 38.000 0.001 0.000 1.238 28 I HN -0.043 8.167 8.210 -0.000 0.000 0.426 29 A N 4.902 127.724 122.820 0.003 0.000 2.252 29 A HA 0.635 4.955 4.320 0.000 0.000 0.309 29 A C 0.861 178.447 177.584 0.003 0.000 1.285 29 A CA 0.204 52.243 52.037 0.003 0.000 0.900 29 A CB 0.633 19.635 19.000 0.005 0.000 1.157 29 A HN 0.974 9.124 8.150 -0.000 0.000 0.536 30 E N 2.541 122.743 120.200 0.003 0.000 2.051 30 E HA -0.182 4.168 4.350 0.000 0.000 0.192 30 E C 0.760 177.362 176.600 0.002 0.000 0.991 30 E CA 1.696 58.097 56.400 0.002 0.000 0.799 30 E CB -0.284 29.417 29.700 0.002 0.000 0.748 30 E HN 0.718 9.078 8.360 -0.000 0.000 0.449 31 N N -0.045 118.657 118.700 0.003 0.000 2.558 31 N HA 0.345 5.085 4.740 0.000 0.000 0.242 31 N C 0.861 176.373 175.510 0.004 0.000 0.979 31 N CA 0.187 53.238 53.050 0.003 0.000 0.931 31 N CB 0.924 39.413 38.487 0.003 0.000 1.122 31 N HN 0.125 8.505 8.380 -0.000 0.000 0.508 32 G N 2.655 111.457 108.800 0.003 0.000 2.498 32 G HA2 -0.236 3.724 3.960 0.000 0.000 0.219 32 G HA3 -0.236 3.724 3.960 0.000 0.000 0.219 32 G C 1.077 175.979 174.900 0.003 0.000 1.119 32 G CA 0.438 45.539 45.100 0.003 0.000 0.766 32 G HN 0.625 8.915 8.290 -0.000 0.000 0.552 33 N N -0.530 118.172 118.700 0.003 0.000 2.396 33 N HA 0.019 4.759 4.740 0.000 0.000 0.180 33 N C -0.069 175.444 175.510 0.005 0.000 1.028 33 N CA 0.947 53.999 53.050 0.003 0.000 0.893 33 N CB 0.271 38.760 38.487 0.002 0.000 0.967 33 N HN 0.095 8.475 8.380 -0.000 0.000 0.440 34 T N 0.563 115.121 114.554 0.007 0.000 3.201 34 T HA 0.244 4.594 4.350 0.000 0.000 0.338 34 T C -0.938 173.768 174.700 0.011 0.000 1.095 34 T CA -0.479 61.627 62.100 0.009 0.000 1.426 34 T CB 1.210 70.083 68.868 0.008 0.000 0.956 34 T HN -0.294 7.946 8.240 -0.000 0.000 0.551 35 V N 5.109 125.031 119.914 0.013 0.000 2.350 35 V HA 0.427 4.547 4.120 0.000 0.000 0.276 35 V C -2.139 173.967 176.094 0.019 0.000 1.028 35 V CA -2.312 59.996 62.300 0.013 0.000 0.860 35 V CB 1.231 33.061 31.823 0.013 0.000 0.990 35 V HN 0.471 8.661 8.190 -0.000 0.000 0.453 36 P HA 0.356 4.776 4.420 -0.000 0.000 0.276 36 P C -1.003 176.307 177.300 0.017 0.000 1.235 36 P CA -0.030 63.080 63.100 0.017 0.000 0.772 36 P CB 1.156 32.862 31.700 0.011 0.000 0.871 37 I N 2.155 122.739 120.570 0.022 0.000 2.582 37 I HA 0.414 4.584 4.170 0.000 0.000 0.292 37 I C 0.190 176.304 176.117 -0.004 0.000 1.066 37 I CA -0.770 60.541 61.300 0.019 0.000 1.053 37 I CB 2.186 40.213 38.000 0.046 0.000 1.241 37 I HN 0.413 8.623 8.210 -0.000 0.000 0.421 38 E N 4.914 125.100 120.200 -0.023 0.000 2.256 38 E HA 0.628 4.978 4.350 0.000 0.000 0.268 38 E C -1.469 175.092 176.600 -0.065 0.000 0.877 38 E CA -0.613 55.752 56.400 -0.059 0.000 0.757 38 E CB 2.591 32.263 29.700 -0.047 0.000 1.183 38 E HN 0.455 8.815 8.360 -0.000 0.000 0.418 39 V N 1.022 120.867 119.914 -0.115 0.000 2.667 39 V HA 0.709 4.829 4.120 0.000 0.000 0.308 39 V C -0.817 175.223 176.094 -0.091 0.000 1.048 39 V CA -0.766 61.483 62.300 -0.085 0.000 0.928 39 V CB 1.614 33.395 31.823 -0.070 0.000 1.004 39 V HN 0.631 8.821 8.190 -0.000 0.000 0.444 40 K N 2.616 122.976 120.400 -0.068 0.000 2.565 40 K HA 0.804 5.124 4.320 0.000 0.000 0.249 40 K C -1.015 175.538 176.600 -0.078 0.000 0.958 40 K CA -0.342 55.890 56.287 -0.092 0.000 0.806 40 K CB 2.327 34.780 32.500 -0.079 0.000 1.194 40 K HN 1.118 9.368 8.250 -0.000 0.000 0.434 41 A N 4.121 126.872 122.820 -0.116 0.000 3.007 41 A HA 0.394 4.714 4.320 0.000 0.000 0.314 41 A C -2.774 174.737 177.584 -0.122 0.000 1.153 41 A CA -1.451 50.539 52.037 -0.077 0.000 0.780 41 A CB 0.418 19.411 19.000 -0.012 0.000 1.258 41 A HN 0.328 8.478 8.150 -0.000 0.000 0.460 42 P HA 0.235 4.655 4.420 -0.000 0.000 0.260 42 P C 1.281 178.530 177.300 -0.085 0.000 1.172 42 P CA 2.427 65.459 63.100 -0.114 0.000 0.760 42 P CB 0.713 32.367 31.700 -0.077 0.000 0.773 43 G N 2.117 110.859 108.800 -0.096 0.000 2.225 43 G HA2 -0.221 3.739 3.960 0.000 0.000 0.254 43 G HA3 -0.221 3.739 3.960 0.000 0.000 0.254 43 G C 0.461 175.349 174.900 -0.020 0.000 0.988 43 G CA -0.011 45.060 45.100 -0.049 0.000 0.625 43 G HN 0.854 9.144 8.290 -0.000 0.000 0.527 44 A N 0.274 123.073 122.820 -0.034 0.000 2.511 44 A HA 0.622 4.942 4.320 0.000 0.000 0.242 44 A C 1.793 179.465 177.584 0.147 0.000 1.069 44 A CA 0.869 52.947 52.037 0.068 0.000 0.763 44 A CB 0.708 19.770 19.000 0.103 0.000 1.001 44 A HN 1.640 9.790 8.150 -0.000 0.000 0.498 45 V N -0.323 119.700 119.914 0.183 0.000 2.878 45 V HA 0.511 4.631 4.120 0.000 0.000 0.250 45 V C 0.814 177.095 176.094 0.312 0.000 1.075 45 V CA 1.108 63.541 62.300 0.222 0.000 1.096 45 V CB -1.139 30.761 31.823 0.128 0.000 0.724 45 V HN 1.654 9.844 8.190 -0.000 0.000 0.467 46 A N -0.094 122.926 122.820 0.333 0.000 2.547 46 A HA 0.829 5.149 4.320 0.000 0.000 0.297 46 A C -1.139 176.687 177.584 0.403 0.000 1.056 46 A CA -0.539 51.705 52.037 0.346 0.000 0.688 46 A CB 1.528 20.711 19.000 0.306 0.000 1.282 46 A HN 0.305 8.455 8.150 -0.000 0.000 0.400 47 I N 2.447 123.239 120.570 0.371 0.000 2.447 47 I HA 0.393 4.563 4.170 0.000 0.000 0.287 47 I C -0.185 176.020 176.117 0.147 0.000 1.023 47 I CA -0.208 61.262 61.300 0.284 0.000 1.083 47 I CB 1.928 40.147 38.000 0.365 0.000 1.245 47 I HN 0.794 9.004 8.210 -0.000 0.000 0.434 48 M N 7.173 126.674 119.600 -0.166 0.000 2.209 48 M HA 0.506 4.986 4.480 0.000 0.000 0.355 48 M C -1.584 174.619 176.300 -0.161 0.000 1.171 48 M CA -0.424 54.706 55.300 -0.283 0.000 1.069 48 M CB 1.229 33.406 32.600 -0.705 0.000 1.622 48 M HN 0.517 8.807 8.290 -0.000 0.000 0.459 49 L N 6.374 127.549 121.223 -0.079 0.000 2.307 49 L HA 0.606 4.946 4.340 0.000 0.000 0.284 49 L C -1.216 175.617 176.870 -0.061 0.000 1.023 49 L CA -0.678 54.152 54.840 -0.017 0.000 0.810 49 L CB 1.614 43.725 42.059 0.086 0.000 1.231 49 L HN 0.756 8.986 8.230 -0.000 0.000 0.423 50 L N 2.979 124.173 121.223 -0.048 0.000 2.371 50 L HA 0.792 5.132 4.340 0.000 0.000 0.262 50 L C -0.502 176.355 176.870 -0.023 0.000 1.006 50 L CA -0.716 54.097 54.840 -0.045 0.000 0.818 50 L CB 2.171 44.197 42.059 -0.055 0.000 1.354 50 L HN 0.602 8.832 8.230 -0.000 0.000 0.415 51 A N 0.666 123.474 122.820 -0.019 0.000 2.340 51 A HA 0.712 5.032 4.320 0.000 0.000 0.297 51 A C 0.394 177.972 177.584 -0.009 0.000 1.195 51 A CA -0.116 51.915 52.037 -0.010 0.000 0.769 51 A CB 1.490 20.485 19.000 -0.008 0.000 1.163 51 A HN 0.859 9.009 8.150 -0.000 0.000 0.472 52 A N 1.800 124.616 122.820 -0.006 0.000 2.167 52 A HA 0.349 4.669 4.320 0.000 0.000 0.214 52 A C 1.524 179.106 177.584 -0.003 0.000 1.151 52 A CA 1.537 53.572 52.037 -0.005 0.000 0.735 52 A CB -0.058 18.941 19.000 -0.003 0.000 0.802 52 A HN 1.406 9.556 8.150 -0.000 0.000 0.467 53 G N -0.993 107.805 108.800 -0.003 0.000 3.377 53 G HA2 0.210 4.170 3.960 0.000 0.000 0.257 53 G HA3 0.210 4.170 3.960 0.000 0.000 0.257 53 G C 0.037 174.935 174.900 -0.003 0.000 1.038 53 G CA -0.329 44.769 45.100 -0.002 0.000 0.809 53 G HN 0.285 8.575 8.290 -0.000 0.000 0.526 54 N N 0.752 119.449 118.700 -0.005 0.000 2.463 54 N HA 0.351 5.091 4.740 0.000 0.000 0.270 54 N C -1.444 174.062 175.510 -0.006 0.000 1.205 54 N CA -1.924 51.122 53.050 -0.006 0.000 0.974 54 N CB 1.633 40.115 38.487 -0.008 0.000 1.197 54 N HN -0.228 8.152 8.380 -0.000 0.000 0.504 55 P HA -0.108 4.312 4.420 -0.000 0.000 0.216 55 P C -0.555 176.741 177.300 -0.007 0.000 1.153 55 P CA 1.546 64.643 63.100 -0.006 0.000 0.858 55 P CB 0.351 32.047 31.700 -0.006 0.000 0.789 56 E N -1.641 118.553 120.200 -0.010 0.000 2.277 56 E HA 0.186 4.536 4.350 0.000 0.000 0.266 56 E C -1.935 174.657 176.600 -0.014 0.000 0.901 56 E CA -2.054 54.339 56.400 -0.012 0.000 0.782 56 E CB 1.613 31.305 29.700 -0.014 0.000 1.228 56 E HN 0.025 8.385 8.360 -0.000 0.000 0.424 57 P HA -0.000 4.420 4.420 -0.000 0.000 0.224 57 P C 0.246 177.528 177.300 -0.030 0.000 1.157 57 P CA 0.466 63.555 63.100 -0.019 0.000 0.799 57 P CB 0.267 31.957 31.700 -0.017 0.000 0.809 58 A N -0.028 122.772 122.820 -0.034 0.000 2.462 58 A HA 0.308 4.628 4.320 0.000 0.000 0.243 58 A C 1.147 178.699 177.584 -0.054 0.000 1.076 58 A CA 0.040 52.047 52.037 -0.049 0.000 0.773 58 A CB 0.307 19.279 19.000 -0.048 0.000 1.010 58 A HN -0.025 8.125 8.150 -0.000 0.000 0.493 59 V N 0.833 120.704 119.914 -0.073 0.000 3.278 59 V HA 0.612 4.732 4.120 0.000 0.000 0.215 59 V C 0.805 176.821 176.094 -0.130 0.000 1.287 59 V CA 1.133 63.389 62.300 -0.074 0.000 1.302 59 V CB -0.297 31.499 31.823 -0.044 0.000 1.228 59 V HN 1.475 9.665 8.190 -0.000 0.000 0.523 60 A N -0.742 121.961 122.820 -0.195 0.000 2.601 60 A HA 0.712 5.032 4.320 0.000 0.000 0.291 60 A C -0.990 176.346 177.584 -0.413 0.000 1.075 60 A CA -0.216 51.604 52.037 -0.361 0.000 0.671 60 A CB 1.567 20.222 19.000 -0.574 0.000 1.277 60 A HN 0.093 8.243 8.150 -0.000 0.000 0.417 61 T N 1.297 115.574 114.554 -0.462 0.000 2.840 61 T HA 0.596 4.946 4.350 0.000 0.000 0.287 61 T C -1.233 173.185 174.700 -0.470 0.000 0.991 61 T CA 0.075 61.969 62.100 -0.342 0.000 0.964 61 T CB 0.199 68.984 68.868 -0.138 0.000 0.954 61 T HN 0.350 8.590 8.240 -0.000 0.000 0.438 62 F N 3.220 123.092 119.950 -0.131 0.000 2.391 62 F HA 0.403 4.930 4.527 0.000 0.000 0.359 62 F C 1.030 176.600 175.800 -0.383 0.000 1.122 62 F CA -0.953 56.859 58.000 -0.314 0.000 1.120 62 F CB 0.768 39.530 39.000 -0.396 0.000 1.142 62 F HN 0.342 8.642 8.300 -0.000 0.000 0.483 63 N N 3.848 122.405 118.700 -0.239 0.000 2.421 63 N HA 0.357 5.097 4.740 0.000 0.000 0.285 63 N C -1.272 174.051 175.510 -0.311 0.000 1.027 63 N CA -0.409 52.549 53.050 -0.155 0.000 0.918 63 N CB 1.609 40.066 38.487 -0.050 0.000 1.152 63 N HN 0.337 8.717 8.380 -0.000 0.000 0.485 64 F N 0.352 120.358 119.950 0.094 0.000 2.427 64 F HA 0.455 4.982 4.527 0.000 0.000 0.346 64 F C 1.298 177.127 175.800 0.049 0.000 1.120 64 F CA -0.584 57.457 58.000 0.069 0.000 1.033 64 F CB 1.508 40.542 39.000 0.057 0.000 1.126 64 F HN 0.365 8.665 8.300 -0.000 0.000 0.462 65 G N 2.384 111.295 108.800 0.186 0.000 2.557 65 G HA2 0.430 4.390 3.960 0.000 0.000 0.302 65 G HA3 0.430 4.390 3.960 0.000 0.000 0.302 65 G C -1.972 172.995 174.900 0.110 0.000 1.311 65 G CA -1.328 43.842 45.100 0.116 0.000 1.030 65 G HN 0.412 8.702 8.290 -0.000 0.000 0.509 66 P HA 0.055 4.475 4.420 -0.000 0.000 0.222 66 P C 1.398 178.729 177.300 0.052 0.000 1.147 66 P CA 1.363 64.497 63.100 0.056 0.000 0.790 66 P CB 0.312 32.036 31.700 0.040 0.000 0.780 67 A N -0.824 122.030 122.820 0.058 0.000 2.275 67 A HA 0.466 4.786 4.320 0.000 0.000 0.212 67 A C 1.154 178.776 177.584 0.063 0.000 1.201 67 A CA 0.047 52.114 52.037 0.050 0.000 0.843 67 A CB -0.779 18.246 19.000 0.041 0.000 0.873 67 A HN 0.205 8.355 8.150 -0.000 0.000 0.492 68 A N -0.228 122.648 122.820 0.094 0.000 2.488 68 A HA 0.522 4.842 4.320 0.000 0.000 0.249 68 A C 1.404 179.018 177.584 0.049 0.000 1.083 68 A CA 0.333 52.438 52.037 0.113 0.000 0.768 68 A CB 0.212 19.346 19.000 0.224 0.000 1.017 68 A HN 1.028 9.178 8.150 -0.000 0.000 0.496 69 A N 2.231 125.068 122.820 0.029 0.000 2.016 69 A HA 0.313 4.633 4.320 0.000 0.000 0.217 69 A C 0.611 178.174 177.584 -0.036 0.000 1.162 69 A CA 1.622 53.658 52.037 -0.001 0.000 0.662 69 A CB -0.372 18.629 19.000 0.000 0.000 0.812 69 A HN 1.002 9.152 8.150 -0.000 0.000 0.450 70 D N -4.190 116.171 120.400 -0.066 0.000 2.692 70 D HA 0.431 5.071 4.640 0.000 0.000 0.303 70 D C -0.954 175.157 176.300 -0.316 0.000 1.278 70 D CA -0.644 53.267 54.000 -0.148 0.000 0.852 70 D CB 0.143 40.873 40.800 -0.115 0.000 1.375 70 D HN -0.170 8.200 8.370 -0.000 0.000 0.453 71 Q N -0.474 119.028 119.800 -0.496 0.000 2.465 71 Q HA 0.321 4.661 4.340 0.000 0.000 0.361 71 Q C -0.708 174.889 176.000 -0.672 0.000 0.957 71 Q CA -0.256 54.873 55.803 -1.123 0.000 1.065 71 Q CB 0.675 28.792 28.738 -1.035 0.000 1.274 71 Q HN 0.281 8.551 8.270 -0.000 0.000 0.421 72 R N 0.431 120.739 120.500 -0.320 0.000 2.407 72 R HA 0.814 5.154 4.340 0.000 0.000 0.303 72 R C -1.177 175.126 176.300 0.004 0.000 0.981 72 R CA -0.322 55.702 56.100 -0.126 0.000 0.905 72 R CB 0.828 31.075 30.300 -0.089 0.000 1.099 72 R HN 0.258 8.528 8.270 -0.000 0.000 0.459 73 A N 2.593 125.351 122.820 -0.102 0.000 2.520 73 A HA 0.753 5.073 4.320 0.000 0.000 0.298 73 A C -1.663 175.726 177.584 -0.325 0.000 1.051 73 A CA -0.548 51.331 52.037 -0.264 0.000 0.690 73 A CB 1.922 20.502 19.000 -0.700 0.000 1.281 73 A HN 0.828 8.978 8.150 -0.000 0.000 0.402 74 A N 0.840 123.550 122.820 -0.183 0.000 2.401 74 A HA 0.973 5.293 4.320 0.000 0.000 0.310 74 A C -0.210 177.377 177.584 0.005 0.000 1.075 74 A CA -0.040 51.943 52.037 -0.090 0.000 0.746 74 A CB 1.815 20.791 19.000 -0.041 0.000 1.277 74 A HN 1.713 9.863 8.150 -0.000 0.000 0.425 75 T N 0.176 114.766 114.554 0.061 0.000 2.645 75 T HA 0.643 4.993 4.350 0.000 0.000 0.300 75 T C -1.369 173.376 174.700 0.075 0.000 1.210 75 T CA -0.613 61.555 62.100 0.113 0.000 1.034 75 T CB 1.112 70.121 68.868 0.234 0.000 1.537 75 T HN 0.719 8.959 8.240 -0.000 0.000 0.492 76 R N 1.144 121.683 120.500 0.066 0.000 2.621 76 R HA 0.738 5.078 4.340 0.000 0.000 0.292 76 R C -0.561 175.762 176.300 0.040 0.000 0.969 76 R CA -0.764 55.362 56.100 0.043 0.000 0.887 76 R CB 1.715 32.032 30.300 0.029 0.000 1.180 76 R HN 0.706 8.976 8.270 -0.000 0.000 0.450 77 I N -1.790 118.799 120.570 0.032 0.000 3.108 77 I HA 0.614 4.784 4.170 0.000 0.000 0.312 77 I C -0.855 175.270 176.117 0.013 0.000 1.095 77 I CA -1.556 59.757 61.300 0.023 0.000 1.000 77 I CB 2.349 40.366 38.000 0.028 0.000 1.229 77 I HN 0.382 8.592 8.210 -0.000 0.000 0.454 78 R N 2.953 123.456 120.500 0.006 0.000 2.294 78 R HA 0.688 5.028 4.340 0.000 0.000 0.319 78 R C -1.293 175.008 176.300 0.002 0.000 0.984 78 R CA -0.553 55.549 56.100 0.003 0.000 0.861 78 R CB 1.525 31.824 30.300 -0.001 0.000 1.104 78 R HN 0.527 8.797 8.270 -0.000 0.000 0.451 79 L N 2.298 123.522 121.223 0.002 0.000 2.325 79 L HA 0.394 4.734 4.340 0.000 0.000 0.281 79 L C 0.916 177.786 176.870 0.000 0.000 1.004 79 L CA -0.515 54.325 54.840 0.002 0.000 0.823 79 L CB 1.951 44.012 42.059 0.003 0.000 1.236 79 L HN 0.806 9.036 8.230 -0.000 0.000 0.415 80 A N 3.446 126.266 122.820 -0.001 0.000 2.066 80 A HA -0.000 4.320 4.320 0.000 0.000 0.218 80 A C 0.653 178.237 177.584 -0.001 0.000 1.157 80 A CA 1.028 53.064 52.037 -0.001 0.000 0.670 80 A CB 0.004 19.002 19.000 -0.002 0.000 0.804 80 A HN 0.825 8.975 8.150 -0.000 0.000 0.453 81 Q N -3.416 116.384 119.800 -0.000 0.000 2.687 81 Q HA 0.369 4.709 4.340 0.000 0.000 0.295 81 Q C -1.174 174.827 176.000 0.001 0.000 0.920 81 Q CA -0.823 54.980 55.803 0.000 0.000 0.766 81 Q CB 0.174 28.912 28.738 -0.000 0.000 1.467 81 Q HN -0.047 8.223 8.270 -0.000 0.000 0.415 82 T N 2.330 116.884 114.554 0.001 0.000 2.908 82 T HA 0.233 4.583 4.350 0.000 0.000 0.301 82 T C -0.513 174.188 174.700 0.001 0.000 1.019 82 T CA 0.668 62.769 62.100 0.001 0.000 1.152 82 T CB 0.013 68.881 68.868 0.001 0.000 0.966 82 T HN 0.556 8.796 8.240 -0.000 0.000 0.540 83 Q N 1.367 121.168 119.800 0.001 0.000 2.829 83 Q HA 0.391 4.731 4.340 0.000 0.000 0.296 83 Q C -2.110 173.891 176.000 0.002 0.000 0.893 83 Q CA -1.134 54.670 55.803 0.001 0.000 0.772 83 Q CB 0.920 29.658 28.738 0.000 0.000 1.489 83 Q HN 0.277 8.547 8.270 -0.000 0.000 0.420 84 D N 0.605 121.006 120.400 0.001 0.000 2.302 84 D HA 0.492 5.132 4.640 0.000 0.000 0.248 84 D C -0.837 175.463 176.300 0.001 0.000 1.094 84 D CA -0.125 53.876 54.000 0.002 0.000 0.897 84 D CB 1.799 42.600 40.800 0.002 0.000 1.200 84 D HN 0.339 8.709 8.370 -0.000 0.000 0.429 85 V N 3.143 123.059 119.914 0.003 0.000 2.483 85 V HA 0.442 4.562 4.120 0.000 0.000 0.295 85 V C 0.021 176.116 176.094 0.002 0.000 1.035 85 V CA -0.696 61.606 62.300 0.004 0.000 0.896 85 V CB 1.577 33.406 31.823 0.010 0.000 0.986 85 V HN 0.341 8.531 8.190 -0.000 0.000 0.447 86 I N 3.486 124.053 120.570 -0.005 0.000 2.474 86 I HA 0.764 4.934 4.170 0.000 0.000 0.294 86 I C 0.197 176.304 176.117 -0.017 0.000 1.005 86 I CA -0.151 61.143 61.300 -0.011 0.000 1.113 86 I CB 1.964 39.952 38.000 -0.019 0.000 1.289 86 I HN 0.711 8.921 8.210 -0.000 0.000 0.436 87 A N 7.122 129.935 122.820 -0.012 0.000 2.342 87 A HA 0.932 5.252 4.320 0.000 0.000 0.323 87 A C -1.146 176.418 177.584 -0.034 0.000 1.125 87 A CA -0.518 51.511 52.037 -0.015 0.000 0.785 87 A CB 0.887 19.899 19.000 0.020 0.000 1.221 87 A HN 0.639 8.789 8.150 -0.000 0.000 0.463 88 L N 1.775 122.936 121.223 -0.104 0.000 2.356 88 L HA 0.731 5.071 4.340 0.000 0.000 0.277 88 L C 0.142 177.031 176.870 0.031 0.000 0.996 88 L CA -0.580 54.210 54.840 -0.083 0.000 0.822 88 L CB 2.052 43.912 42.059 -0.332 0.000 1.256 88 L HN 0.784 9.014 8.230 -0.000 0.000 0.413 89 A N 3.344 126.285 122.820 0.201 0.000 2.318 89 A HA 0.640 4.960 4.320 0.000 0.000 0.317 89 A C -0.778 177.001 177.584 0.324 0.000 1.159 89 A CA -0.606 51.584 52.037 0.256 0.000 0.799 89 A CB 1.354 20.444 19.000 0.149 0.000 1.194 89 A HN 0.687 8.837 8.150 -0.000 0.000 0.479 90 K N 3.478 124.090 120.400 0.354 0.000 2.274 90 K HA 0.556 4.876 4.320 0.000 0.000 0.262 90 K C -0.392 176.274 176.600 0.111 0.000 0.961 90 K CA -0.623 55.762 56.287 0.163 0.000 0.833 90 K CB 0.671 33.157 32.500 -0.023 0.000 1.102 90 K HN 0.724 8.974 8.250 -0.000 0.000 0.436 91 M N 2.393 122.027 119.600 0.058 0.000 2.371 91 M HA 0.250 4.730 4.480 0.000 0.000 0.301 91 M C 1.349 177.664 176.300 0.025 0.000 1.173 91 M CA -0.189 55.136 55.300 0.043 0.000 1.020 91 M CB 0.740 33.356 32.600 0.027 0.000 1.490 91 M HN 0.837 9.127 8.290 -0.000 0.000 0.485 92 A N 0.886 123.720 122.820 0.024 0.000 1.940 92 A HA -0.187 4.133 4.320 0.000 0.000 0.219 92 A C 1.271 178.857 177.584 0.004 0.000 1.176 92 A CA 2.220 54.267 52.037 0.017 0.000 0.631 92 A CB -0.909 18.101 19.000 0.016 0.000 0.814 92 A HN 0.885 9.035 8.150 -0.000 0.000 0.446 93 D N -2.231 118.170 120.400 0.001 0.000 2.349 93 D HA 0.263 4.903 4.640 0.000 0.000 0.224 93 D C 1.179 177.471 176.300 -0.014 0.000 1.029 93 D CA 1.040 55.036 54.000 -0.005 0.000 0.879 93 D CB -0.569 40.229 40.800 -0.003 0.000 0.906 93 D HN 0.834 9.204 8.370 -0.000 0.000 0.528 94 G N 0.170 108.957 108.800 -0.021 0.000 2.195 94 G HA2 -0.299 3.661 3.960 0.000 0.000 0.246 94 G HA3 -0.299 3.661 3.960 0.000 0.000 0.246 94 G C 0.449 175.321 174.900 -0.045 0.000 0.984 94 G CA 0.402 45.475 45.100 -0.045 0.000 0.633 94 G HN 0.838 9.128 8.290 -0.000 0.000 0.525 95 S N -0.642 115.047 115.700 -0.018 0.000 2.579 95 S HA 0.643 5.113 4.470 0.000 0.000 0.275 95 S C 0.048 174.655 174.600 0.012 0.000 1.345 95 S CA 0.132 58.330 58.200 -0.004 0.000 1.031 95 S CB 2.407 65.611 63.200 0.007 0.000 0.892 95 S HN 1.197 9.507 8.310 -0.000 0.000 0.529 96 V N 1.972 121.907 119.914 0.034 0.000 2.709 96 V HA 0.651 4.771 4.120 0.000 0.000 0.308 96 V C -0.085 176.067 176.094 0.097 0.000 1.062 96 V CA -0.723 61.633 62.300 0.094 0.000 0.901 96 V CB 1.638 33.534 31.823 0.121 0.000 1.003 96 V HN 1.057 9.247 8.190 -0.000 0.000 0.425 97 V N 1.400 121.383 119.914 0.114 0.000 2.960 97 V HA 0.791 4.911 4.120 0.000 0.000 0.315 97 V C -0.628 175.520 176.094 0.090 0.000 1.087 97 V CA -0.928 61.422 62.300 0.083 0.000 0.982 97 V CB 1.932 33.789 31.823 0.057 0.000 1.039 97 V HN 0.904 9.094 8.190 -0.000 0.000 0.437 98 K N 1.465 121.902 120.400 0.061 0.000 2.375 98 K HA 0.890 5.210 4.320 0.000 0.000 0.249 98 K C -0.906 175.711 176.600 0.029 0.000 0.942 98 K CA -0.347 55.968 56.287 0.046 0.000 0.806 98 K CB 2.210 34.737 32.500 0.045 0.000 1.227 98 K HN 1.326 9.576 8.250 -0.000 0.000 0.430 99 A N 2.622 125.454 122.820 0.019 0.000 2.515 99 A HA 0.548 4.868 4.320 0.000 0.000 0.296 99 A C -1.695 175.893 177.584 0.008 0.000 1.094 99 A CA -0.648 51.397 52.037 0.013 0.000 0.718 99 A CB 2.077 21.084 19.000 0.011 0.000 1.307 99 A HN 0.692 8.842 8.150 -0.000 0.000 0.408 100 Q N -0.142 119.662 119.800 0.007 0.000 2.309 100 Q HA 0.652 4.992 4.340 0.000 0.000 0.273 100 Q C -1.483 174.520 176.000 0.004 0.000 1.040 100 Q CA -0.313 55.493 55.803 0.005 0.000 0.834 100 Q CB 2.450 31.191 28.738 0.005 0.000 1.345 100 Q HN 0.831 9.101 8.270 -0.000 0.000 0.414 101 T N 1.569 116.125 114.554 0.004 0.000 2.952 101 T HA 0.468 4.818 4.350 0.000 0.000 0.305 101 T C -1.185 173.517 174.700 0.003 0.000 1.064 101 T CA -0.269 61.833 62.100 0.003 0.000 1.008 101 T CB 1.555 70.425 68.868 0.003 0.000 1.078 101 T HN 0.555 8.795 8.240 -0.000 0.000 0.459 102 T N 3.521 118.077 114.554 0.003 0.000 2.817 102 T HA 0.529 4.879 4.350 0.000 0.000 0.293 102 T C -0.317 174.385 174.700 0.003 0.000 0.964 102 T CA -0.415 61.686 62.100 0.003 0.000 1.085 102 T CB 0.765 69.635 68.868 0.002 0.000 0.921 102 T HN 0.428 8.668 8.240 -0.000 0.000 0.502 103 V N 4.780 124.696 119.914 0.003 0.000 2.378 103 V HA 0.342 4.462 4.120 0.000 0.000 0.288 103 V C 0.221 176.317 176.094 0.003 0.000 1.016 103 V CA -1.066 61.236 62.300 0.003 0.000 0.840 103 V CB 1.433 33.259 31.823 0.005 0.000 0.994 103 V HN 0.755 8.945 8.190 -0.000 0.000 0.431 104 K N 3.065 123.466 120.400 0.002 0.000 2.270 104 K HA 0.617 4.937 4.320 0.000 0.000 0.276 104 K C -0.795 175.806 176.600 0.002 0.000 1.023 104 K CA -0.349 55.939 56.287 0.002 0.000 0.955 104 K CB 1.681 34.182 32.500 0.002 0.000 0.975 104 K HN 0.445 8.695 8.250 -0.000 0.000 0.471 105 V N 2.519 122.434 119.914 0.002 0.000 2.604 105 V HA 0.086 4.206 4.120 0.000 0.000 0.305 105 V C 0.748 176.843 176.094 0.002 0.000 1.043 105 V CA -0.544 61.757 62.300 0.002 0.000 0.888 105 V CB 1.818 33.642 31.823 0.002 0.000 0.995 105 V HN 0.911 9.101 8.190 -0.000 0.000 0.429 106 T N 4.152 118.707 114.554 0.002 0.000 2.735 106 T HA 0.246 4.596 4.350 0.000 0.000 0.256 106 T C 0.616 175.317 174.700 0.001 0.000 1.042 106 T CA 1.258 63.359 62.100 0.001 0.000 1.147 106 T CB 0.006 68.874 68.868 0.001 0.000 0.865 106 T HN 0.432 8.672 8.240 -0.000 0.000 0.421 107 I N 1.974 122.545 120.570 0.001 0.000 2.359 107 I HA 0.393 4.563 4.170 0.000 0.000 0.284 107 I C 0.759 176.876 176.117 0.001 0.000 1.018 107 I CA -0.950 60.350 61.300 0.001 0.000 1.173 107 I CB 1.249 39.250 38.000 0.001 0.000 1.326 107 I HN 0.166 8.376 8.210 -0.000 0.000 0.462 108 G N 4.318 113.118 108.800 0.001 0.000 2.353 108 G HA2 0.368 4.328 3.960 0.000 0.000 0.239 108 G HA3 0.368 4.328 3.960 0.000 0.000 0.239 108 G C 0.370 175.270 174.900 0.000 0.000 1.295 108 G CA -0.097 45.003 45.100 0.000 0.000 0.884 108 G HN 0.714 9.004 8.290 -0.000 0.000 0.537 201 S N 0.000 115.700 115.700 -0.001 0.000 2.498 201 S HA 0.000 4.470 4.470 0.000 0.000 0.327 201 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 201 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 201 S HN 0.000 8.310 8.310 -0.000 0.000 0.517