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 2fow_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTFITKTPPA AVLLKKAAGI ESGSGEPNRN KVATIKRDKV REIAELKMPD DATA SEQUENCE LNAASIEAAM RMIEGTARSM GIVVED 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 M HA 0.000 4.514 4.480 0.057 0.000 0.000 1 M C 0.000 176.339 176.300 0.064 0.000 0.000 1 M CA 0.000 55.330 55.300 0.049 0.000 0.000 1 M CB 0.000 32.623 32.600 0.038 0.000 0.000 2 T N 4.538 119.146 114.554 0.090 0.000 3.109 2 T HA 0.233 4.639 4.350 0.093 0.000 0.311 2 T C -1.623 173.171 174.700 0.156 0.000 1.011 2 T CA 0.174 62.330 62.100 0.094 0.000 1.026 2 T CB 1.075 69.969 68.868 0.043 0.000 1.047 2 T HN 0.152 8.452 8.240 0.100 0.000 0.448 3 F N 7.697 127.647 119.950 -0.000 0.000 2.739 3 F HA 0.291 4.818 4.527 -0.000 0.000 0.345 3 F C -1.163 174.637 175.800 -0.000 0.000 1.373 3 F CA -0.463 57.537 58.000 -0.000 0.000 1.160 3 F CB 0.455 39.455 39.000 -0.000 0.000 1.137 3 F HN 0.286 8.718 8.300 0.220 0.000 0.524 4 I N -0.090 120.421 120.570 -0.099 0.000 3.739 4 I HA 0.103 4.231 4.170 -0.069 0.000 0.272 4 I C 0.085 176.112 176.117 -0.150 0.000 1.167 4 I CA 0.463 61.709 61.300 -0.090 0.000 1.386 4 I CB 1.024 39.014 38.000 -0.017 0.000 1.490 4 I HN 0.114 8.277 8.210 -0.078 0.000 0.452 5 T N -1.244 113.231 114.554 -0.131 0.000 2.645 5 T HA 0.152 4.414 4.350 -0.146 0.000 0.300 5 T C -1.526 173.110 174.700 -0.105 0.000 1.210 5 T CA -1.001 61.028 62.100 -0.118 0.000 1.034 5 T CB 1.745 70.571 68.868 -0.070 0.000 1.537 5 T HN -0.403 7.775 8.240 -0.102 0.000 0.492 6 K N -1.293 119.059 120.400 -0.080 0.000 7.076 6 K HA -0.287 4.005 4.320 -0.048 0.000 0.747 6 K C -0.154 176.404 176.600 -0.071 0.000 2.505 6 K CA 0.348 56.599 56.287 -0.060 0.000 1.814 6 K CB -0.805 31.669 32.500 -0.043 0.000 2.142 6 K HN 0.195 8.402 8.250 -0.073 0.000 0.274 7 T N 3.764 118.285 114.554 -0.056 0.000 2.616 7 T HA -0.038 4.271 4.350 -0.069 0.000 0.327 7 T C -0.849 173.829 174.700 -0.037 0.000 1.049 7 T CA -0.703 61.367 62.100 -0.051 0.000 1.022 7 T CB 0.685 69.533 68.868 -0.033 0.000 1.009 7 T HN 0.096 8.309 8.240 -0.045 0.000 0.535 8 P HA 0.268 4.689 4.420 0.002 0.000 0.277 8 P C -2.070 175.231 177.300 0.001 0.000 1.271 8 P CA -1.632 61.468 63.100 -0.001 0.000 0.795 8 P CB -1.280 30.428 31.700 0.013 0.000 1.101 9 P HA 0.074 4.496 4.420 0.003 0.000 0.275 9 P C 0.573 177.877 177.300 0.006 0.000 1.266 9 P CA -0.981 62.124 63.100 0.007 0.000 0.793 9 P CB 0.838 32.544 31.700 0.011 0.000 1.074 10 A N 0.772 123.595 122.820 0.005 0.000 1.829 10 A HA -0.420 3.902 4.320 0.003 0.000 0.216 10 A C 1.637 179.224 177.584 0.006 0.000 1.207 10 A CA 3.416 55.455 52.037 0.004 0.000 0.622 10 A CB -0.734 18.268 19.000 0.003 0.000 0.846 10 A HN 0.366 8.519 8.150 0.004 0.000 0.447 11 A N -0.989 121.835 122.820 0.007 0.000 1.870 11 A HA -0.395 3.929 4.320 0.007 0.000 0.219 11 A C 1.851 179.442 177.584 0.010 0.000 1.224 11 A CA 3.541 55.582 52.037 0.008 0.000 0.650 11 A CB -1.582 17.423 19.000 0.008 0.000 0.836 11 A HN 0.321 8.475 8.150 0.006 0.000 0.454 12 V N -0.402 119.520 119.914 0.013 0.000 2.215 12 V HA -0.463 3.668 4.120 0.018 0.000 0.249 12 V C 2.177 178.281 176.094 0.017 0.000 1.054 12 V CA 3.182 65.493 62.300 0.018 0.000 1.012 12 V CB -0.913 30.925 31.823 0.025 0.000 0.639 12 V HN -0.105 8.093 8.190 0.013 0.000 0.448 13 L N -1.328 119.903 121.223 0.014 0.000 2.137 13 L HA -0.449 3.899 4.340 0.014 0.000 0.213 13 L C 2.386 179.262 176.870 0.009 0.000 1.085 13 L CA 3.079 57.925 54.840 0.011 0.000 0.760 13 L CB -0.266 41.796 42.059 0.006 0.000 0.893 13 L HN -0.275 7.963 8.230 0.013 0.000 0.434 14 L N -0.764 120.464 121.223 0.008 0.000 2.027 14 L HA -0.385 3.958 4.340 0.006 0.000 0.206 14 L C 2.110 178.985 176.870 0.008 0.000 1.074 14 L CA 3.105 57.949 54.840 0.007 0.000 0.745 14 L CB -1.428 40.635 42.059 0.006 0.000 0.898 14 L HN 0.693 8.701 8.230 0.008 0.227 0.433 15 K N -0.995 119.411 120.400 0.009 0.000 2.103 15 K HA -0.443 3.882 4.320 0.008 0.000 0.207 15 K C 2.908 179.515 176.600 0.011 0.000 1.048 15 K CA 3.654 59.947 56.287 0.010 0.000 0.930 15 K CB -0.190 32.317 32.500 0.011 0.000 0.716 15 K HN 0.617 8.680 8.250 0.010 0.193 0.444 16 K N -1.563 118.845 120.400 0.013 0.000 1.991 16 K HA -0.297 4.032 4.320 0.015 0.000 0.207 16 K C 1.202 177.808 176.600 0.011 0.000 1.045 16 K CA 2.933 59.229 56.287 0.014 0.000 0.937 16 K CB 0.258 32.769 32.500 0.018 0.000 0.720 16 K HN -0.141 8.024 8.250 0.014 0.093 0.438 17 A N -2.831 119.994 122.820 0.009 0.000 1.821 17 A HA -0.140 4.184 4.320 0.007 0.000 0.215 17 A C 2.454 180.042 177.584 0.006 0.000 1.216 17 A CA 2.677 54.718 52.037 0.007 0.000 0.615 17 A CB -0.659 18.344 19.000 0.005 0.000 0.862 17 A HN 0.228 8.273 8.150 0.010 0.110 0.450 18 A N -2.401 120.422 122.820 0.005 0.000 2.119 18 A HA -0.168 4.154 4.320 0.004 0.000 0.216 18 A C 1.077 178.664 177.584 0.005 0.000 1.152 18 A CA 1.150 53.189 52.037 0.004 0.000 0.708 18 A CB -0.247 18.756 19.000 0.004 0.000 0.805 18 A HN -0.381 7.772 8.150 0.005 0.000 0.460 19 G N -3.306 105.498 108.800 0.006 0.000 3.262 19 G HA2 0.088 4.051 3.960 0.005 0.000 0.228 19 G HA3 0.088 4.079 3.960 0.007 -0.027 0.228 19 G C -0.918 173.986 174.900 0.006 0.000 1.197 19 G CA -1.111 43.993 45.100 0.006 0.000 0.819 19 G HN 0.002 8.112 8.290 0.007 0.184 0.531 20 I N -3.393 117.180 120.570 0.006 0.000 5.504 20 I HA -0.622 3.552 4.170 0.006 0.000 0.128 20 I C -0.132 175.989 176.117 0.007 0.000 1.242 20 I CA 1.592 62.895 61.300 0.006 0.000 2.596 20 I CB -0.769 37.234 38.000 0.005 0.000 2.176 20 I HN -0.903 7.201 8.210 0.006 0.110 0.313 21 E N -0.004 120.200 120.200 0.007 0.000 2.065 21 E HA -0.380 3.975 4.350 0.009 0.000 0.201 21 E C 0.225 176.829 176.600 0.007 0.000 1.016 21 E CA 2.735 59.139 56.400 0.007 0.000 0.818 21 E CB 0.025 29.729 29.700 0.006 0.000 0.749 21 E HN 0.371 8.734 8.360 0.006 0.000 0.453 22 S N -3.027 112.677 115.700 0.006 0.000 4.260 22 S HA 0.087 4.561 4.470 0.006 0.000 0.073 22 S C -0.384 174.219 174.600 0.004 0.000 0.861 22 S CA 0.106 58.309 58.200 0.005 0.000 0.846 22 S CB 0.307 63.510 63.200 0.005 0.000 0.866 22 S HN -0.516 7.797 8.310 0.005 0.000 0.753 23 G N -0.416 108.386 108.800 0.004 0.000 2.501 23 G HA2 -0.265 3.696 3.960 0.003 0.000 0.220 23 G HA3 -0.265 3.696 3.960 0.003 0.000 0.220 23 G C -0.341 174.561 174.900 0.003 0.000 1.114 23 G CA 1.519 46.621 45.100 0.003 0.000 0.757 23 G HN 0.166 8.459 8.290 0.004 0.000 0.559 24 S N -0.379 115.322 115.700 0.003 0.000 2.998 24 S HA -0.005 4.466 4.470 0.002 0.000 0.208 24 S C 0.567 175.169 174.600 0.003 0.000 0.876 24 S CA 0.202 58.403 58.200 0.003 0.000 0.836 24 S CB 0.999 64.201 63.200 0.003 0.000 0.817 24 S HN -0.100 8.151 8.310 0.004 0.061 0.631 25 G N 0.869 109.671 108.800 0.003 0.000 2.417 25 G HA2 -0.324 3.638 3.960 0.004 0.000 0.233 25 G HA3 -0.324 3.637 3.960 0.002 0.000 0.233 25 G C -0.438 174.464 174.900 0.003 0.000 1.103 25 G CA 0.476 45.578 45.100 0.003 0.000 0.647 25 G HN 0.060 8.352 8.290 0.004 0.000 0.512 26 E N 0.261 120.462 120.200 0.002 0.000 4.090 26 E HA 0.297 4.648 4.350 0.002 0.000 0.235 26 E C -1.711 174.891 176.600 0.002 0.000 1.187 26 E CA -2.118 54.283 56.400 0.002 0.000 1.308 26 E CB -0.049 29.652 29.700 0.001 0.000 1.222 26 E HN -0.035 8.206 8.360 0.002 0.121 0.414 27 P HA 0.414 4.836 4.420 0.002 0.000 0.297 27 P C -0.995 176.307 177.300 0.003 0.000 1.303 27 P CA -0.596 62.506 63.100 0.003 0.000 0.753 27 P CB 2.053 33.755 31.700 0.003 0.000 1.281 28 N N -3.076 115.625 118.700 0.003 0.000 2.694 28 N HA 0.015 4.756 4.740 0.003 0.000 0.353 28 N C -0.920 174.592 175.510 0.002 0.000 0.626 28 N CA 0.807 53.858 53.050 0.002 0.000 1.589 28 N CB 1.287 39.775 38.487 0.002 0.000 1.286 28 N HN 0.244 8.625 8.380 0.003 0.000 1.715 29 R N -2.040 118.461 120.500 0.002 0.000 2.592 29 R HA 0.224 4.565 4.340 0.002 0.000 0.439 29 R C -0.856 175.445 176.300 0.002 0.000 0.995 29 R CA -0.806 55.295 56.100 0.002 0.000 1.141 29 R CB 0.542 30.843 30.300 0.002 0.000 1.495 29 R HN -0.091 8.180 8.270 0.002 0.000 0.579 30 N N 1.851 120.552 118.700 0.002 0.000 2.717 30 N HA 0.294 5.035 4.740 0.002 0.000 0.314 30 N C -1.641 173.870 175.510 0.002 0.000 1.324 30 N CA -0.498 52.553 53.050 0.002 0.000 0.902 30 N CB 1.961 40.449 38.487 0.002 0.000 1.126 30 N HN 0.058 8.439 8.380 0.002 0.000 0.579 31 K N -0.316 120.086 120.400 0.002 0.000 2.471 31 K HA 0.134 4.455 4.320 0.002 0.000 0.252 31 K C -1.266 175.335 176.600 0.002 0.000 0.938 31 K CA -0.188 56.100 56.287 0.002 0.000 0.796 31 K CB 1.498 33.999 32.500 0.002 0.000 1.161 31 K HN 0.192 8.443 8.250 0.002 0.000 0.425 32 V N -1.405 118.511 119.914 0.003 0.000 3.502 32 V HA 0.440 4.561 4.120 0.002 0.000 0.288 32 V C -0.982 175.114 176.094 0.003 0.000 1.461 32 V CA -1.223 61.078 62.300 0.003 0.000 1.029 32 V CB 1.672 33.497 31.823 0.003 0.000 0.843 32 V HN 0.402 8.458 8.190 0.003 0.136 0.438 33 A N -0.630 122.192 122.820 0.003 0.000 2.574 33 A HA 0.389 4.711 4.320 0.003 0.000 0.297 33 A C -2.994 174.592 177.584 0.002 0.000 1.062 33 A CA 0.438 52.477 52.037 0.003 0.000 0.686 33 A CB 2.487 21.489 19.000 0.003 0.000 1.285 33 A HN -0.634 7.517 8.150 0.003 0.000 0.403 34 T N 2.196 116.751 114.554 0.002 0.000 2.928 34 T HA 0.431 4.924 4.350 0.002 -0.142 0.296 34 T C -0.721 173.980 174.700 0.002 0.000 1.000 34 T CA -0.635 61.466 62.100 0.002 0.000 0.989 34 T CB 1.280 70.149 68.868 0.002 0.000 1.005 34 T HN 0.119 8.360 8.240 0.002 0.000 0.442 35 I N -0.456 120.115 120.570 0.002 0.000 3.095 35 I HA 0.431 4.602 4.170 0.001 0.000 0.310 35 I C -1.667 174.450 176.117 0.001 0.000 1.196 35 I CA -2.300 59.001 61.300 0.002 0.000 0.985 35 I CB 3.495 41.496 38.000 0.002 0.000 1.250 35 I HN 0.238 8.449 8.210 0.002 0.000 0.446 36 K N 0.458 120.859 120.400 0.001 0.000 2.627 36 K HA 0.184 4.679 4.320 0.001 -0.175 0.269 36 K C 1.507 178.108 176.600 0.001 0.000 1.029 36 K CA -0.048 56.239 56.287 0.001 0.000 1.026 36 K CB 1.030 33.530 32.500 0.001 0.000 1.350 36 K HN 0.282 8.532 8.250 0.001 0.000 0.506 37 R N -1.229 119.271 120.500 0.000 0.000 2.235 37 R HA -0.263 4.077 4.340 0.000 0.000 0.213 37 R C 1.483 177.783 176.300 0.000 0.000 1.059 37 R CA 3.015 59.115 56.100 0.000 0.000 0.997 37 R CB -0.798 29.502 30.300 0.000 0.000 0.884 37 R HN -0.044 8.226 8.270 0.000 0.000 0.462 38 D N -0.052 120.348 120.400 0.000 0.000 2.149 38 D HA -0.233 4.407 4.640 -0.000 0.000 0.198 38 D C 1.810 178.110 176.300 0.000 0.000 0.990 38 D CA 3.684 57.684 54.000 0.000 0.000 0.839 38 D CB -0.679 40.121 40.800 0.000 0.000 0.948 38 D HN 0.219 8.534 8.370 0.000 0.054 0.460 39 K N -0.499 119.902 120.400 0.000 0.000 2.044 39 K HA -0.057 4.264 4.320 0.001 0.000 0.204 39 K C 2.255 178.856 176.600 0.000 0.000 1.045 39 K CA 2.386 58.674 56.287 0.001 0.000 0.951 39 K CB 0.146 32.647 32.500 0.001 0.000 0.738 39 K HN -0.821 7.420 8.250 0.001 0.009 0.443 40 V N -0.767 119.147 119.914 0.001 0.000 2.867 40 V HA -0.380 3.741 4.120 0.001 0.000 0.260 40 V C 1.918 178.012 176.094 -0.000 0.000 1.099 40 V CA 3.283 65.583 62.300 0.000 0.000 1.122 40 V CB -0.468 31.355 31.823 0.001 0.000 0.708 40 V HN -0.555 7.636 8.190 0.001 0.000 0.490 41 R N 1.189 121.688 120.500 -0.000 0.000 2.056 41 R HA -0.346 3.993 4.340 -0.001 0.000 0.227 41 R C 1.432 177.731 176.300 -0.002 0.000 1.149 41 R CA 3.845 59.944 56.100 -0.001 0.000 0.937 41 R CB -0.316 29.983 30.300 -0.001 0.000 0.835 41 R HN 0.204 8.313 8.270 -0.000 0.161 0.430 42 E N -0.155 120.045 120.200 -0.001 0.000 2.077 42 E HA -0.282 4.067 4.350 -0.003 0.000 0.193 42 E C 2.449 179.048 176.600 -0.002 0.000 0.989 42 E CA 2.851 59.249 56.400 -0.002 0.000 0.800 42 E CB -0.266 29.433 29.700 -0.002 0.000 0.746 42 E HN -0.700 7.660 8.360 -0.001 0.000 0.452 43 I N -0.166 120.404 120.570 -0.001 0.000 2.091 43 I HA -0.652 3.517 4.170 -0.002 0.000 0.239 43 I C 1.489 177.604 176.117 -0.003 0.000 1.061 43 I CA 4.304 65.604 61.300 -0.001 0.000 1.317 43 I CB -0.019 37.981 38.000 0.000 0.000 1.031 43 I HN 0.345 8.443 8.210 -0.001 0.112 0.401 44 A N -1.824 120.995 122.820 -0.002 0.000 1.978 44 A HA -0.435 3.884 4.320 -0.003 0.000 0.220 44 A C 1.601 179.182 177.584 -0.004 0.000 1.170 44 A CA 3.000 55.035 52.037 -0.003 0.000 0.636 44 A CB -0.782 18.217 19.000 -0.002 0.000 0.810 44 A HN -0.339 7.700 8.150 -0.002 0.109 0.448 45 E N -1.810 118.387 120.200 -0.004 0.000 2.085 45 E HA -0.287 4.060 4.350 -0.005 0.000 0.194 45 E C 3.019 179.614 176.600 -0.007 0.000 0.994 45 E CA 2.733 59.130 56.400 -0.005 0.000 0.801 45 E CB -0.111 29.587 29.700 -0.005 0.000 0.743 45 E HN -0.600 7.641 8.360 -0.004 0.116 0.453 46 L N -0.741 120.477 121.223 -0.008 0.000 1.994 46 L HA -0.291 4.042 4.340 -0.012 0.000 0.208 46 L C 0.902 177.764 176.870 -0.013 0.000 1.071 46 L CA 2.876 57.710 54.840 -0.011 0.000 0.745 46 L CB 0.364 42.417 42.059 -0.010 0.000 0.892 46 L HN -0.299 7.828 8.230 -0.006 0.099 0.431 47 K N -6.587 113.807 120.400 -0.010 0.000 2.551 47 K HA -0.153 4.158 4.320 -0.015 0.000 0.192 47 K C 1.084 177.679 176.600 -0.010 0.000 1.027 47 K CA 0.771 57.052 56.287 -0.011 0.000 1.059 47 K CB -0.910 31.585 32.500 -0.008 0.000 0.831 47 K HN -0.570 7.675 8.250 -0.008 0.000 0.508 48 M N 1.561 121.156 119.600 -0.009 0.000 2.064 48 M HA -0.061 4.415 4.480 -0.006 0.000 0.260 48 M C -1.287 175.008 176.300 -0.009 0.000 1.073 48 M CA 3.546 58.841 55.300 -0.008 0.000 1.124 48 M CB -2.109 30.487 32.600 -0.007 0.000 1.326 48 M HN -0.480 7.642 8.290 -0.009 0.163 0.410 49 P HA 0.017 4.431 4.420 -0.010 0.000 0.232 49 P C -1.580 175.712 177.300 -0.014 0.000 1.738 49 P CA 0.157 63.250 63.100 -0.012 0.000 0.948 49 P CB -2.515 29.177 31.700 -0.013 0.000 1.943 50 D N -2.732 117.660 120.400 -0.013 0.000 2.775 50 D HA -0.121 4.511 4.640 -0.014 0.000 0.693 50 D C -1.258 175.036 176.300 -0.010 0.000 0.434 50 D CA 0.959 54.950 54.000 -0.014 0.000 1.178 50 D CB 0.999 41.787 40.800 -0.019 0.000 1.270 50 D HN 0.191 8.470 8.370 -0.010 0.085 0.310 51 L N 1.246 122.464 121.223 -0.009 0.000 2.439 51 L HA 0.115 4.452 4.340 -0.006 0.000 0.261 51 L C -0.615 176.253 176.870 -0.005 0.000 1.153 51 L CA -0.299 54.538 54.840 -0.006 0.000 0.808 51 L CB 1.117 43.173 42.059 -0.005 0.000 1.126 51 L HN -0.330 7.790 8.230 -0.009 0.104 0.460 52 N N 1.357 120.055 118.700 -0.003 0.000 2.362 52 N HA -0.128 4.610 4.740 -0.003 0.000 0.204 52 N C -0.004 175.505 175.510 -0.002 0.000 1.166 52 N CA -0.134 52.915 53.050 -0.003 0.000 0.831 52 N CB -0.036 38.450 38.487 -0.002 0.000 1.008 52 N HN 0.156 8.535 8.380 -0.003 0.000 0.472 53 A N -2.322 120.497 122.820 -0.003 0.000 2.532 53 A HA -0.174 4.145 4.320 -0.002 0.000 0.248 53 A C -0.248 177.335 177.584 -0.002 0.000 1.118 53 A CA 1.202 53.238 52.037 -0.002 0.000 0.805 53 A CB 0.566 19.565 19.000 -0.003 0.000 1.068 53 A HN -0.503 7.534 8.150 -0.003 0.111 0.518 54 A N -1.290 121.528 122.820 -0.002 0.000 2.508 54 A HA 0.060 4.379 4.320 -0.002 0.000 0.250 54 A C -1.006 176.577 177.584 -0.002 0.000 1.208 54 A CA 0.110 52.146 52.037 -0.002 0.000 0.960 54 A CB 0.435 19.434 19.000 -0.001 0.000 1.099 54 A HN 0.183 8.332 8.150 -0.002 0.000 0.542 55 S N -3.728 111.971 115.700 -0.002 0.000 2.703 55 S HA -0.044 4.425 4.470 -0.002 0.000 0.270 55 S C -0.264 174.334 174.600 -0.002 0.000 0.972 55 S CA -0.124 58.075 58.200 -0.002 0.000 0.949 55 S CB 0.214 63.413 63.200 -0.002 0.000 1.209 55 S HN -0.610 7.699 8.310 -0.002 0.000 0.464 56 I N 4.325 124.893 120.570 -0.002 0.000 2.052 56 I HA -0.485 3.683 4.170 -0.002 0.000 0.235 56 I C 1.717 177.833 176.117 -0.001 0.000 1.046 56 I CA 3.625 64.924 61.300 -0.002 0.000 1.308 56 I CB -0.595 37.404 38.000 -0.002 0.000 1.031 56 I HN 0.496 8.705 8.210 -0.002 0.000 0.395 57 E N -0.107 120.092 120.200 -0.001 0.000 2.171 57 E HA -0.291 4.058 4.350 -0.001 0.000 0.197 57 E C 2.602 179.201 176.600 -0.001 0.000 0.997 57 E CA 3.666 60.065 56.400 -0.001 0.000 0.810 57 E CB -0.629 29.071 29.700 -0.001 0.000 0.738 57 E HN 0.303 8.662 8.360 -0.001 0.000 0.467 58 A N -0.758 122.061 122.820 -0.001 0.000 1.873 58 A HA -0.146 4.173 4.320 -0.001 0.000 0.215 58 A C 1.746 179.329 177.584 -0.001 0.000 1.186 58 A CA 2.619 54.655 52.037 -0.001 0.000 0.616 58 A CB -0.908 18.091 19.000 -0.001 0.000 0.823 58 A HN -0.126 7.917 8.150 -0.001 0.107 0.442 59 A N -0.448 122.372 122.820 -0.001 0.000 1.858 59 A HA -0.403 3.916 4.320 -0.001 0.000 0.216 59 A C 1.669 179.253 177.584 -0.001 0.000 1.190 59 A CA 3.308 55.344 52.037 -0.001 0.000 0.617 59 A CB -0.337 18.662 19.000 -0.002 0.000 0.827 59 A HN 0.673 8.629 8.150 -0.002 0.193 0.443 60 M N -2.503 117.096 119.600 -0.001 0.000 2.202 60 M HA -0.439 4.041 4.480 -0.000 0.000 0.262 60 M C 2.035 178.335 176.300 0.000 0.000 1.063 60 M CA 3.442 58.742 55.300 -0.000 0.000 1.097 60 M CB -0.471 32.129 32.600 -0.000 0.000 1.382 60 M HN -0.046 8.244 8.290 -0.001 0.000 0.413 61 R N 0.373 120.873 120.500 -0.000 0.000 2.082 61 R HA -0.351 3.990 4.340 0.000 0.000 0.234 61 R C 2.076 178.377 176.300 0.000 0.000 1.136 61 R CA 3.823 59.923 56.100 0.000 0.000 0.935 61 R CB -0.204 30.096 30.300 -0.000 0.000 0.842 61 R HN -0.053 8.002 8.270 -0.000 0.215 0.430 62 M N -1.037 118.563 119.600 0.000 0.000 2.156 62 M HA -0.316 4.164 4.480 0.001 0.000 0.264 62 M C 3.078 179.379 176.300 0.001 0.000 1.067 62 M CA 4.126 59.426 55.300 0.001 0.000 1.131 62 M CB 0.249 32.850 32.600 0.001 0.000 1.368 62 M HN -0.480 7.810 8.290 0.000 0.000 0.416 63 I N 0.002 120.573 120.570 0.001 0.000 2.208 63 I HA -0.553 3.618 4.170 0.002 0.000 0.245 63 I C 1.428 177.546 176.117 0.002 0.000 1.097 63 I CA 3.684 64.985 61.300 0.001 0.000 1.363 63 I CB -0.838 37.163 38.000 0.001 0.000 1.051 63 I HN 0.821 8.914 8.210 0.000 0.117 0.413 64 E N 0.712 120.912 120.200 0.001 0.000 1.998 64 E HA -0.435 3.916 4.350 0.002 0.000 0.196 64 E C 2.569 179.170 176.600 0.002 0.000 1.003 64 E CA 3.780 60.181 56.400 0.001 0.000 0.829 64 E CB -0.298 29.403 29.700 0.001 0.000 0.777 64 E HN 0.599 8.819 8.360 0.001 0.140 0.460 65 G N -1.885 106.916 108.800 0.002 0.000 2.562 65 G HA2 -0.330 3.631 3.960 0.002 0.000 0.223 65 G HA3 -0.330 3.631 3.960 0.002 0.000 0.223 65 G C 1.734 176.635 174.900 0.002 0.000 1.102 65 G CA 2.373 47.474 45.100 0.002 0.000 0.742 65 G HN -0.313 7.978 8.290 0.001 0.000 0.587 66 T N 3.695 118.250 114.554 0.002 0.000 2.737 66 T HA -0.309 4.043 4.350 0.003 0.000 0.265 66 T C 2.227 176.929 174.700 0.003 0.000 1.038 66 T CA 3.602 65.704 62.100 0.003 0.000 1.144 66 T CB -0.535 68.335 68.868 0.003 0.000 0.866 66 T HN -0.394 7.709 8.240 0.002 0.138 0.434 67 A N 1.947 124.769 122.820 0.003 0.000 1.940 67 A HA -0.282 4.040 4.320 0.004 0.000 0.219 67 A C 2.209 179.795 177.584 0.003 0.000 1.176 67 A CA 3.051 55.090 52.037 0.004 0.000 0.631 67 A CB -0.899 18.103 19.000 0.003 0.000 0.814 67 A HN 0.156 8.226 8.150 0.003 0.081 0.446 68 R N -3.040 117.461 120.500 0.003 0.000 2.159 68 R HA -0.289 4.053 4.340 0.002 0.000 0.237 68 R C 1.299 177.601 176.300 0.003 0.000 1.131 68 R CA 2.340 58.442 56.100 0.003 0.000 0.982 68 R CB -0.697 29.605 30.300 0.002 0.000 0.868 68 R HN -0.432 7.830 8.270 0.003 0.010 0.453 69 S N -2.663 113.038 115.700 0.003 0.000 2.607 69 S HA -0.138 4.334 4.470 0.003 0.000 0.224 69 S C -0.161 174.442 174.600 0.004 0.000 0.969 69 S CA 1.975 60.177 58.200 0.003 0.000 0.927 69 S CB 0.114 63.317 63.200 0.004 0.000 0.772 69 S HN -0.368 7.788 8.310 0.003 0.156 0.533 70 M N -1.783 117.819 119.600 0.004 0.000 3.189 70 M HA 0.197 4.679 4.480 0.004 0.000 0.161 70 M C -1.268 175.035 176.300 0.004 0.000 1.808 70 M CA 0.518 55.821 55.300 0.004 0.000 1.610 70 M CB 2.809 35.413 32.600 0.005 0.000 0.903 70 M HN -0.132 7.949 8.290 0.004 0.211 0.577 71 G N -4.218 104.584 108.800 0.004 0.000 5.374 71 G HA2 0.174 4.329 3.960 0.003 0.000 0.198 71 G HA3 0.174 4.136 3.960 0.004 0.000 0.198 71 G C -1.817 173.086 174.900 0.003 0.000 0.812 71 G CA 0.513 45.615 45.100 0.003 0.000 0.614 71 G HN -0.291 8.002 8.290 0.004 0.000 0.357 72 I N 0.982 121.554 120.570 0.003 0.000 2.571 72 I HA 0.481 4.811 4.170 0.003 -0.158 0.286 72 I C -1.301 174.817 176.117 0.003 0.000 1.134 72 I CA -0.042 61.260 61.300 0.003 0.000 1.052 72 I CB 4.056 42.058 38.000 0.004 0.000 1.237 72 I HN -0.680 7.532 8.210 0.003 0.000 0.435 73 V N 6.873 126.788 119.914 0.002 0.000 3.295 73 V HA 0.149 4.270 4.120 0.002 0.000 0.308 73 V C -1.059 175.036 176.094 0.002 0.000 1.068 73 V CA -1.546 60.755 62.300 0.002 0.000 1.062 73 V CB 1.396 33.220 31.823 0.002 0.000 1.162 73 V HN 1.030 9.120 8.190 0.002 0.102 0.456 74 V N 0.672 120.587 119.914 0.002 0.000 2.777 74 V HA 0.638 5.051 4.120 0.001 -0.292 0.306 74 V C -1.113 174.982 176.094 0.001 0.000 1.112 74 V CA -1.696 60.605 62.300 0.001 0.000 0.917 74 V CB 3.619 35.443 31.823 0.001 0.000 1.018 74 V HN 0.177 8.368 8.190 0.001 0.000 0.426 75 E N 6.672 126.872 120.200 0.001 0.000 2.133 75 E HA 0.176 4.527 4.350 0.001 0.000 0.274 75 E C -1.769 174.831 176.600 0.001 0.000 0.930 75 E CA -1.556 54.845 56.400 0.001 0.000 0.770 75 E CB 3.028 32.729 29.700 0.001 0.000 1.104 75 E HN 0.180 8.540 8.360 0.001 0.000 0.403 76 D N 0.000 120.400 120.400 0.001 0.000 6.856 76 D HA 0.000 4.640 4.640 0.000 0.000 0.175 76 D CA 0.000 54.000 54.000 0.000 0.000 0.868 76 D CB 0.000 40.800 40.800 0.000 0.000 0.688 76 D HN 0.000 8.370 8.370 0.001 0.000 0.683