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 1wfd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQDS DSTAAVAVLK RAVELDAESR YQQALVCYQE GIDMLLQVLK DATA SEQUENCE GTKESSKRCV LRTKISGYMD RAENIKKYLD QEKEDGKSGP SSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 0.389 116.091 115.700 0.002 0.000 2.566 2 S HA 0.109 4.581 4.470 0.002 0.000 0.273 2 S C -1.048 173.553 174.600 0.002 0.000 1.157 2 S CA -0.290 57.911 58.200 0.002 0.000 0.938 2 S CB 1.347 64.548 63.200 0.001 0.000 1.087 2 S HN -0.042 8.270 8.310 0.002 0.000 0.474 3 S N 3.811 119.512 115.700 0.002 0.000 2.611 3 S HA 0.007 4.479 4.470 0.002 0.000 0.317 3 S C -0.703 173.897 174.600 0.001 0.000 1.208 3 S CA 0.682 58.883 58.200 0.002 0.000 1.217 3 S CB -0.271 62.930 63.200 0.002 0.000 1.085 3 S HN 0.273 8.584 8.310 0.002 0.000 0.529 4 G N 4.056 112.857 108.800 0.001 0.000 2.405 4 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.312 4 G HA3 -0.089 3.870 3.960 -0.000 0.000 0.312 4 G C -1.856 173.044 174.900 -0.001 0.000 1.579 4 G CA 0.065 45.165 45.100 -0.000 0.000 0.933 4 G HN -0.220 8.070 8.290 0.001 0.000 0.628 5 S N 2.748 118.447 115.700 -0.002 0.000 3.036 5 S HA 0.280 4.749 4.470 -0.002 0.000 0.301 5 S C -0.283 174.315 174.600 -0.003 0.000 1.205 5 S CA -0.623 57.576 58.200 -0.002 0.000 0.999 5 S CB -0.201 62.997 63.200 -0.004 0.000 1.337 5 S HN -0.021 8.288 8.310 -0.002 0.000 0.515 6 S N 4.797 120.495 115.700 -0.002 0.000 3.624 6 S HA 0.188 4.656 4.470 -0.003 0.000 0.244 6 S C 0.839 175.437 174.600 -0.002 0.000 1.115 6 S CA 0.245 58.444 58.200 -0.003 0.000 0.820 6 S CB 0.354 63.553 63.200 -0.002 0.000 0.964 6 S HN 0.168 8.477 8.310 -0.002 0.000 0.508 7 G N 1.454 110.253 108.800 -0.001 0.000 2.679 7 G HA2 0.035 3.994 3.960 -0.001 0.000 0.202 7 G HA3 0.035 3.995 3.960 -0.000 0.000 0.202 7 G C -1.377 173.522 174.900 -0.001 0.000 1.566 7 G CA -0.236 44.864 45.100 -0.001 0.000 1.074 7 G HN 0.006 8.295 8.290 -0.001 0.000 0.564 8 Q N -0.738 119.062 119.800 0.000 0.000 2.422 8 Q HA -0.271 4.071 4.340 0.002 0.000 0.313 8 Q C -1.780 174.220 176.000 -0.001 0.000 1.308 8 Q CA 0.441 56.244 55.803 0.001 0.000 0.841 8 Q CB -0.496 28.243 28.738 0.001 0.000 0.948 8 Q HN 0.074 8.345 8.270 0.001 0.000 0.307 9 D N 1.170 121.570 120.400 -0.000 0.000 2.927 9 D HA 0.141 4.780 4.640 -0.003 0.000 0.219 9 D C -1.831 174.469 176.300 0.000 0.000 1.248 9 D CA 0.015 54.014 54.000 -0.001 0.000 0.861 9 D CB 2.104 42.903 40.800 -0.002 0.000 1.677 9 D HN -0.416 7.955 8.370 0.001 0.000 0.511 10 S N 1.212 116.912 115.700 -0.000 0.000 2.655 10 S HA 0.053 4.524 4.470 0.002 0.000 0.273 10 S C -0.583 174.017 174.600 0.001 0.000 1.177 10 S CA -0.738 57.463 58.200 0.001 0.000 0.918 10 S CB 1.249 64.452 63.200 0.004 0.000 1.217 10 S HN -0.132 8.177 8.310 -0.002 0.000 0.492 11 D N 1.026 121.428 120.400 0.003 0.000 2.113 11 D HA -0.026 4.614 4.640 0.001 0.000 0.206 11 D C 1.427 177.729 176.300 0.003 0.000 0.979 11 D CA 2.825 56.826 54.000 0.003 0.000 0.862 11 D CB 0.127 40.931 40.800 0.005 0.000 1.013 11 D HN 0.318 8.690 8.370 0.004 0.000 0.455 12 S N -1.129 114.576 115.700 0.007 0.000 2.419 12 S HA -0.314 4.161 4.470 0.009 0.000 0.235 12 S C 1.578 176.180 174.600 0.003 0.000 1.019 12 S CA 2.778 60.984 58.200 0.010 0.000 0.982 12 S CB -0.340 62.871 63.200 0.019 0.000 0.789 12 S HN 0.034 8.349 8.310 0.009 0.000 0.490 13 T N 4.636 119.191 114.554 0.002 0.000 2.597 13 T HA -0.445 3.906 4.350 0.001 0.000 0.267 13 T C 1.691 176.384 174.700 -0.012 0.000 1.053 13 T CA 5.045 67.144 62.100 -0.002 0.000 1.165 13 T CB -0.409 68.458 68.868 -0.001 0.000 0.863 13 T HN -0.046 8.172 8.240 0.004 0.024 0.427 14 A N -0.205 122.607 122.820 -0.014 0.000 1.958 14 A HA -0.328 3.978 4.320 -0.023 0.000 0.221 14 A C 1.566 179.129 177.584 -0.035 0.000 1.178 14 A CA 2.986 55.010 52.037 -0.022 0.000 0.642 14 A CB -1.066 17.924 19.000 -0.017 0.000 0.816 14 A HN -0.255 7.889 8.150 -0.009 0.000 0.453 15 A N -2.208 120.593 122.820 -0.032 0.000 1.898 15 A HA -0.273 4.008 4.320 -0.066 0.000 0.216 15 A C 1.909 179.445 177.584 -0.080 0.000 1.181 15 A CA 2.827 54.832 52.037 -0.055 0.000 0.620 15 A CB -0.900 18.081 19.000 -0.032 0.000 0.819 15 A HN -0.172 7.835 8.150 -0.019 0.131 0.442 16 V N -0.178 119.710 119.914 -0.044 0.000 2.332 16 V HA -0.496 3.602 4.120 -0.037 0.000 0.248 16 V C 2.086 178.149 176.094 -0.051 0.000 1.055 16 V CA 3.315 65.595 62.300 -0.034 0.000 1.038 16 V CB -1.009 30.813 31.823 -0.002 0.000 0.651 16 V HN -0.146 7.927 8.190 -0.023 0.103 0.450 17 A N 0.009 122.800 122.820 -0.048 0.000 1.840 17 A HA -0.235 4.059 4.320 -0.043 0.000 0.214 17 A C 1.928 179.464 177.584 -0.080 0.000 1.198 17 A CA 3.298 55.304 52.037 -0.052 0.000 0.608 17 A CB -0.754 18.223 19.000 -0.039 0.000 0.839 17 A HN 0.017 8.057 8.150 -0.040 0.086 0.443 18 V N -0.280 119.582 119.914 -0.087 0.000 2.282 18 V HA -0.622 3.437 4.120 -0.102 0.000 0.249 18 V C 1.908 177.897 176.094 -0.175 0.000 1.057 18 V CA 4.436 66.669 62.300 -0.111 0.000 1.032 18 V CB 0.175 31.945 31.823 -0.089 0.000 0.645 18 V HN 0.368 8.403 8.190 -0.070 0.113 0.447 19 L N -1.641 119.461 121.223 -0.201 0.000 1.989 19 L HA -0.500 3.637 4.340 -0.339 0.000 0.211 19 L C 2.006 178.747 176.870 -0.215 0.000 1.071 19 L CA 3.405 58.065 54.840 -0.301 0.000 0.749 19 L CB -0.669 41.105 42.059 -0.474 0.000 0.890 19 L HN 0.717 8.718 8.230 -0.171 0.127 0.431 20 K N -1.201 119.124 120.400 -0.125 0.000 2.001 20 K HA -0.477 3.829 4.320 -0.024 0.000 0.214 20 K C 2.450 178.987 176.600 -0.105 0.000 1.050 20 K CA 3.835 60.081 56.287 -0.069 0.000 0.934 20 K CB -0.247 32.230 32.500 -0.038 0.000 0.718 20 K HN -0.105 7.900 8.250 -0.110 0.179 0.443 21 R N -1.990 118.437 120.500 -0.121 0.000 2.096 21 R HA -0.359 3.924 4.340 -0.094 0.000 0.240 21 R C 2.214 178.395 176.300 -0.198 0.000 1.139 21 R CA 2.649 58.673 56.100 -0.128 0.000 0.952 21 R CB -0.642 29.590 30.300 -0.112 0.000 0.854 21 R HN 0.331 8.427 8.270 -0.110 0.108 0.436 22 A N 0.159 122.784 122.820 -0.326 0.000 1.859 22 A HA -0.357 3.692 4.320 -0.451 0.000 0.218 22 A C 1.940 179.211 177.584 -0.521 0.000 1.209 22 A CA 3.069 54.744 52.037 -0.604 0.000 0.639 22 A CB -0.797 17.512 19.000 -1.151 0.000 0.835 22 A HN 0.273 8.060 8.150 -0.310 0.177 0.450 23 V N -0.512 119.176 119.914 -0.376 0.000 2.236 23 V HA -0.541 3.663 4.120 0.140 0.000 0.255 23 V C 2.524 178.598 176.094 -0.033 0.000 1.068 23 V CA 4.174 66.454 62.300 -0.033 0.000 1.044 23 V CB -0.796 31.080 31.823 0.088 0.000 0.653 23 V HN -0.018 7.961 8.190 -0.351 0.000 0.448 24 E N -1.119 119.042 120.200 -0.065 0.000 2.035 24 E HA -0.405 3.929 4.350 -0.027 0.000 0.204 24 E C 2.938 179.496 176.600 -0.071 0.000 1.025 24 E CA 2.978 59.346 56.400 -0.053 0.000 0.835 24 E CB -0.534 29.131 29.700 -0.058 0.000 0.764 24 E HN -0.663 7.649 8.360 -0.081 0.000 0.457 25 L N -1.168 119.994 121.223 -0.102 0.000 2.051 25 L HA -0.469 3.812 4.340 -0.098 0.000 0.214 25 L C 2.343 179.142 176.870 -0.119 0.000 1.076 25 L CA 3.611 58.387 54.840 -0.107 0.000 0.758 25 L CB -0.579 41.415 42.059 -0.108 0.000 0.890 25 L HN 0.084 8.240 8.230 -0.124 0.000 0.433 26 D N -1.757 118.610 120.400 -0.055 0.000 2.149 26 D HA -0.316 4.351 4.640 0.045 0.000 0.198 26 D C 1.787 178.054 176.300 -0.055 0.000 0.990 26 D CA 3.642 57.675 54.000 0.055 0.000 0.839 26 D CB -0.196 40.786 40.800 0.304 0.000 0.948 26 D HN 0.443 8.576 8.370 -0.076 0.191 0.460 27 A N -3.324 119.478 122.820 -0.029 0.000 2.016 27 A HA -0.098 4.219 4.320 -0.006 0.000 0.217 27 A C 1.321 178.849 177.584 -0.093 0.000 1.162 27 A CA 1.867 53.884 52.037 -0.034 0.000 0.662 27 A CB -0.263 18.734 19.000 -0.004 0.000 0.812 27 A HN -0.345 7.671 8.150 -0.017 0.124 0.450 28 E N -2.872 117.254 120.200 -0.125 0.000 2.502 28 E HA -0.015 4.279 4.350 -0.095 0.000 0.194 28 E C -0.684 175.794 176.600 -0.204 0.000 1.062 28 E CA 0.171 56.494 56.400 -0.128 0.000 0.867 28 E CB 0.113 29.754 29.700 -0.099 0.000 0.888 28 E HN -0.217 7.818 8.360 -0.119 0.253 0.510 29 S N -6.042 109.435 115.700 -0.372 0.000 3.018 29 S HA -0.365 3.450 4.470 -1.092 0.000 0.274 29 S C -0.118 174.128 174.600 -0.590 0.000 1.300 29 S CA 1.549 59.373 58.200 -0.626 0.000 1.179 29 S CB -1.115 61.908 63.200 -0.295 0.000 1.427 29 S HN -0.451 7.432 8.310 -0.377 0.201 0.668 30 R N 0.925 121.208 120.500 -0.363 0.000 4.680 30 R HA 0.047 4.327 4.340 -0.101 0.000 0.222 30 R C -0.293 175.971 176.300 -0.060 0.000 1.803 30 R CA -1.368 54.637 56.100 -0.158 0.000 1.560 30 R CB -1.892 28.355 30.300 -0.089 0.000 1.412 30 R HN 0.205 8.227 8.270 -0.302 0.067 0.815 31 Y N 0.665 121.033 120.300 0.113 0.000 2.207 31 Y HA -0.325 4.301 4.550 0.128 0.000 0.287 31 Y C 2.095 178.086 175.900 0.151 0.000 1.156 31 Y CA 2.399 60.591 58.100 0.154 0.000 1.182 31 Y CB -0.597 38.005 38.460 0.236 0.000 0.979 31 Y HN -0.323 7.684 8.280 -0.339 0.069 0.521 32 Q N -3.148 116.821 119.800 0.282 0.000 2.368 32 Q HA -0.317 4.134 4.340 0.184 0.000 0.210 32 Q C 2.302 178.364 176.000 0.104 0.000 0.982 32 Q CA 3.220 59.124 55.803 0.169 0.000 0.884 32 Q CB -0.728 28.077 28.738 0.111 0.000 0.933 32 Q HN 0.387 8.812 8.270 0.275 0.010 0.460 33 Q N -1.793 118.054 119.800 0.079 0.000 2.442 33 Q HA 0.048 4.402 4.340 0.023 0.000 0.228 33 Q C 1.761 177.759 176.000 -0.005 0.000 0.902 33 Q CA 1.497 57.313 55.803 0.022 0.000 0.933 33 Q CB 1.353 30.084 28.738 -0.012 0.000 1.071 33 Q HN 0.146 8.276 8.270 0.087 0.193 0.562 34 A N 1.352 124.178 122.820 0.010 0.000 2.067 34 A HA -0.187 3.966 4.320 -0.278 0.000 0.219 34 A C 1.543 179.152 177.584 0.042 0.000 1.158 34 A CA 3.014 54.987 52.037 -0.107 0.000 0.661 34 A CB -0.570 18.418 19.000 -0.021 0.000 0.801 34 A HN 0.563 8.569 8.150 0.061 0.181 0.452 35 L N -1.037 120.310 121.223 0.206 0.000 1.973 35 L HA -0.249 4.343 4.340 0.420 0.000 0.208 35 L C 1.367 178.342 176.870 0.176 0.000 1.073 35 L CA 3.482 58.481 54.840 0.266 0.000 0.746 35 L CB -0.294 41.894 42.059 0.214 0.000 0.891 35 L HN 0.407 8.624 8.230 0.188 0.126 0.433 36 V N -2.319 117.652 119.914 0.095 0.000 2.282 36 V HA -0.439 3.720 4.120 0.066 0.000 0.249 36 V C 1.740 177.852 176.094 0.030 0.000 1.057 36 V CA 3.050 65.383 62.300 0.056 0.000 1.032 36 V CB -1.512 30.330 31.823 0.031 0.000 0.645 36 V HN -0.334 7.909 8.190 0.087 0.000 0.447 37 C N 0.659 119.944 119.300 -0.026 0.000 2.393 37 C HA -0.573 3.842 4.460 -0.074 0.000 0.276 37 C C 2.025 176.974 174.990 -0.068 0.000 1.215 37 C CA 5.834 64.792 59.018 -0.099 0.000 1.743 37 C CB -0.654 26.960 27.740 -0.209 0.000 2.044 37 C HN -0.338 7.871 8.230 -0.035 0.000 0.464 38 Y N -1.482 118.801 120.300 -0.028 0.000 2.207 38 Y HA -0.457 4.011 4.550 -0.137 0.000 0.287 38 Y C 2.704 178.586 175.900 -0.029 0.000 1.156 38 Y CA 2.618 60.691 58.100 -0.044 0.000 1.182 38 Y CB -1.000 37.482 38.460 0.036 0.000 0.979 38 Y HN -0.000 8.084 8.280 -0.030 0.179 0.521 39 Q N -2.259 117.641 119.800 0.167 0.000 2.123 39 Q HA -0.301 4.103 4.340 0.106 0.000 0.199 39 Q C 2.629 178.660 176.000 0.052 0.000 0.966 39 Q CA 3.276 59.138 55.803 0.099 0.000 0.845 39 Q CB -0.336 28.452 28.738 0.082 0.000 0.907 39 Q HN 0.366 8.523 8.270 0.166 0.213 0.439 40 E N -0.426 119.791 120.200 0.028 0.000 2.118 40 E HA -0.325 4.030 4.350 0.009 0.000 0.195 40 E C 2.887 179.482 176.600 -0.009 0.000 0.992 40 E CA 3.175 59.576 56.400 0.002 0.000 0.804 40 E CB -0.478 29.212 29.700 -0.017 0.000 0.741 40 E HN 0.857 9.027 8.360 0.029 0.207 0.458 41 G N -0.698 108.086 108.800 -0.027 0.000 2.404 41 G HA2 -0.209 3.720 3.960 -0.051 0.000 0.214 41 G HA3 -0.209 3.675 3.960 -0.126 0.000 0.214 41 G C 0.932 175.827 174.900 -0.007 0.000 1.189 41 G CA 1.641 46.708 45.100 -0.056 0.000 0.789 41 G HN -0.107 8.165 8.290 -0.026 0.003 0.533 42 I N 2.431 123.020 120.570 0.031 0.000 2.113 42 I HA -0.681 3.557 4.170 0.114 0.000 0.242 42 I C 1.236 177.385 176.117 0.054 0.000 1.064 42 I CA 5.203 66.550 61.300 0.078 0.000 1.320 42 I CB -0.227 37.835 38.000 0.103 0.000 1.028 42 I HN 0.076 8.308 8.210 0.037 0.000 0.406 43 D N -1.676 118.747 120.400 0.039 0.000 2.123 43 D HA -0.353 4.306 4.640 0.032 0.000 0.196 43 D C 2.154 178.468 176.300 0.023 0.000 0.992 43 D CA 3.475 57.492 54.000 0.029 0.000 0.833 43 D CB -0.060 40.754 40.800 0.023 0.000 0.954 43 D HN 0.034 8.427 8.370 0.038 0.000 0.455 44 M N -0.610 119.001 119.600 0.017 0.000 2.099 44 M HA -0.406 4.081 4.480 0.011 0.000 0.262 44 M C 2.436 178.749 176.300 0.022 0.000 1.067 44 M CA 4.334 59.642 55.300 0.013 0.000 1.124 44 M CB 0.361 32.961 32.600 0.001 0.000 1.353 44 M HN -0.757 7.446 8.290 0.013 0.095 0.410 45 L N -0.473 120.770 121.223 0.033 0.000 2.017 45 L HA -0.514 3.852 4.340 0.044 0.000 0.208 45 L C 2.106 179.003 176.870 0.045 0.000 1.073 45 L CA 3.503 58.373 54.840 0.050 0.000 0.745 45 L CB -0.649 41.463 42.059 0.089 0.000 0.894 45 L HN 0.852 8.910 8.230 0.033 0.191 0.432 46 L N -1.580 119.670 121.223 0.045 0.000 2.011 46 L HA -0.632 3.731 4.340 0.038 0.000 0.225 46 L C 2.184 179.070 176.870 0.027 0.000 1.084 46 L CA 3.509 58.371 54.840 0.036 0.000 0.791 46 L CB -0.726 41.353 42.059 0.033 0.000 0.898 46 L HN 0.794 8.931 8.230 0.049 0.122 0.440 47 Q N -2.782 117.032 119.800 0.023 0.000 2.135 47 Q HA -0.367 3.983 4.340 0.016 0.000 0.204 47 Q C 2.531 178.542 176.000 0.018 0.000 0.981 47 Q CA 3.380 59.194 55.803 0.018 0.000 0.856 47 Q CB -0.418 28.329 28.738 0.015 0.000 0.902 47 Q HN -0.553 7.731 8.270 0.023 0.000 0.425 48 V N -0.315 119.612 119.914 0.022 0.000 2.261 48 V HA -0.390 3.740 4.120 0.018 0.000 0.246 48 V C 2.441 178.549 176.094 0.022 0.000 1.047 48 V CA 3.741 66.054 62.300 0.022 0.000 1.015 48 V CB -0.638 31.201 31.823 0.027 0.000 0.642 48 V HN -0.841 7.247 8.190 0.025 0.117 0.446 49 L N 0.210 121.449 121.223 0.027 0.000 1.989 49 L HA -0.445 3.909 4.340 0.023 0.000 0.211 49 L C 1.676 178.557 176.870 0.018 0.000 1.071 49 L CA 3.298 58.152 54.840 0.024 0.000 0.749 49 L CB -0.738 41.338 42.059 0.028 0.000 0.890 49 L HN 0.602 8.732 8.230 0.032 0.119 0.431 50 K N -4.529 115.881 120.400 0.017 0.000 2.144 50 K HA -0.298 4.029 4.320 0.013 0.000 0.209 50 K C 1.195 177.802 176.600 0.012 0.000 1.047 50 K CA 2.586 58.881 56.287 0.014 0.000 0.927 50 K CB -0.318 32.190 32.500 0.013 0.000 0.716 50 K HN 0.415 8.563 8.250 0.020 0.113 0.454 51 G N -3.684 105.123 108.800 0.013 0.000 4.084 51 G HA2 0.228 4.193 3.960 0.009 0.000 0.293 51 G HA3 0.228 4.194 3.960 0.011 0.000 0.293 51 G C -1.047 173.860 174.900 0.011 0.000 1.303 51 G CA -0.561 44.545 45.100 0.011 0.000 1.289 51 G HN -0.709 7.475 8.290 0.014 0.115 0.609 52 T N 2.517 117.078 114.554 0.012 0.000 2.963 52 T HA 0.115 4.472 4.350 0.011 0.000 0.328 52 T C -0.622 174.083 174.700 0.009 0.000 1.048 52 T CA -1.071 61.036 62.100 0.012 0.000 1.033 52 T CB 1.272 70.149 68.868 0.015 0.000 1.010 52 T HN -0.076 8.055 8.240 0.011 0.116 0.469 53 K N 3.610 124.015 120.400 0.008 0.000 2.167 53 K HA -0.236 4.087 4.320 0.006 0.000 0.203 53 K C -0.370 176.233 176.600 0.006 0.000 1.052 53 K CA 0.953 57.244 56.287 0.006 0.000 0.956 53 K CB 0.333 32.836 32.500 0.006 0.000 0.735 53 K HN 0.211 8.466 8.250 0.008 0.000 0.451 54 E N -0.032 120.172 120.200 0.007 0.000 2.905 54 E HA -0.156 4.197 4.350 0.005 0.000 0.240 54 E C 0.835 177.439 176.600 0.006 0.000 0.990 54 E CA 0.463 56.867 56.400 0.006 0.000 0.954 54 E CB 0.083 29.788 29.700 0.008 0.000 0.908 54 E HN -0.231 8.134 8.360 0.008 0.000 0.532 55 S N 6.428 122.130 115.700 0.004 0.000 2.442 55 S HA -0.267 4.205 4.470 0.003 0.000 0.236 55 S C 1.536 176.137 174.600 0.002 0.000 1.007 55 S CA 2.647 60.849 58.200 0.003 0.000 0.965 55 S CB 0.079 63.280 63.200 0.002 0.000 0.773 55 S HN 0.495 8.807 8.310 0.004 0.000 0.504 56 S N 2.175 117.877 115.700 0.003 0.000 2.339 56 S HA -0.121 4.349 4.470 0.001 0.000 0.213 56 S C 1.592 176.195 174.600 0.005 0.000 1.033 56 S CA 2.449 60.651 58.200 0.003 0.000 0.950 56 S CB -0.242 62.960 63.200 0.003 0.000 0.893 56 S HN -0.170 8.410 8.310 0.004 -0.267 0.492 57 K N 2.903 123.307 120.400 0.008 0.000 2.077 57 K HA -0.391 3.937 4.320 0.013 0.000 0.213 57 K C 2.330 178.937 176.600 0.012 0.000 1.051 57 K CA 3.409 59.703 56.287 0.012 0.000 0.929 57 K CB -0.577 31.931 32.500 0.013 0.000 0.715 57 K HN 0.123 8.378 8.250 0.008 0.000 0.451 58 R N -1.758 118.748 120.500 0.010 0.000 2.096 58 R HA -0.349 3.999 4.340 0.013 0.000 0.240 58 R C 2.252 178.556 176.300 0.006 0.000 1.139 58 R CA 3.211 59.317 56.100 0.010 0.000 0.952 58 R CB -0.494 29.810 30.300 0.007 0.000 0.854 58 R HN 0.240 8.522 8.270 0.009 -0.007 0.436 59 C N -0.601 118.700 119.300 0.002 0.000 2.413 59 C HA -0.341 4.116 4.460 -0.006 0.000 0.278 59 C C 2.084 177.070 174.990 -0.006 0.000 1.224 59 C CA 4.411 63.427 59.018 -0.004 0.000 1.732 59 C CB -1.471 26.265 27.740 -0.005 0.000 2.050 59 C HN 0.053 8.189 8.230 0.002 0.095 0.463 60 V N 0.256 120.169 119.914 -0.001 0.000 2.233 60 V HA -0.558 3.555 4.120 -0.012 0.000 0.247 60 V C 1.944 178.042 176.094 0.005 0.000 1.050 60 V CA 5.017 67.317 62.300 -0.001 0.000 1.010 60 V CB 0.002 31.830 31.823 0.008 0.000 0.637 60 V HN -0.421 7.770 8.190 0.002 0.000 0.444 61 L N -1.525 119.710 121.223 0.020 0.000 1.944 61 L HA -0.554 3.821 4.340 0.059 0.000 0.218 61 L C 2.150 179.037 176.870 0.028 0.000 1.075 61 L CA 3.664 58.527 54.840 0.038 0.000 0.767 61 L CB -0.688 41.393 42.059 0.037 0.000 0.890 61 L HN 0.711 8.827 8.230 0.019 0.125 0.434 62 R N -2.760 117.748 120.500 0.014 0.000 2.154 62 R HA -0.424 3.925 4.340 0.015 0.000 0.248 62 R C 2.846 179.135 176.300 -0.018 0.000 1.155 62 R CA 3.661 59.763 56.100 0.004 0.000 0.979 62 R CB -0.340 29.959 30.300 -0.001 0.000 0.869 62 R HN 0.642 8.802 8.270 0.013 0.117 0.452 63 T N 0.436 114.971 114.554 -0.032 0.000 2.904 63 T HA -0.208 4.099 4.350 -0.071 0.000 0.267 63 T C 1.687 176.306 174.700 -0.136 0.000 1.059 63 T CA 4.324 66.381 62.100 -0.070 0.000 1.137 63 T CB -0.234 68.598 68.868 -0.059 0.000 0.879 63 T HN 0.214 8.211 8.240 -0.020 0.231 0.467 64 K N 2.065 122.403 120.400 -0.103 0.000 2.021 64 K HA -0.211 3.813 4.320 -0.493 0.000 0.205 64 K C 2.040 178.567 176.600 -0.122 0.000 1.047 64 K CA 3.137 59.300 56.287 -0.206 0.000 0.943 64 K CB 0.020 32.572 32.500 0.087 0.000 0.725 64 K HN -0.211 7.796 8.250 -0.032 0.224 0.439 65 I N -0.517 120.118 120.570 0.110 0.000 2.053 65 I HA -0.671 3.706 4.170 0.345 0.000 0.236 65 I C 2.026 178.186 176.117 0.073 0.000 1.038 65 I CA 4.780 66.184 61.300 0.173 0.000 1.304 65 I CB -0.106 37.956 38.000 0.104 0.000 1.023 65 I HN 0.467 8.624 8.210 0.088 0.106 0.395 66 S N -0.421 115.274 115.700 -0.007 0.000 2.365 66 S HA -0.378 4.083 4.470 -0.015 0.000 0.225 66 S C 2.335 176.875 174.600 -0.101 0.000 1.039 66 S CA 3.819 61.995 58.200 -0.041 0.000 1.033 66 S CB -0.376 62.795 63.200 -0.047 0.000 0.887 66 S HN -0.272 8.033 8.310 -0.008 0.000 0.447 67 G N -1.038 107.641 108.800 -0.202 0.000 2.479 67 G HA2 -0.210 3.614 3.960 -0.226 0.000 0.220 67 G HA3 -0.210 3.562 3.960 -0.443 -0.079 0.220 67 G C 1.328 176.015 174.900 -0.355 0.000 1.115 67 G CA 2.032 46.939 45.100 -0.322 0.000 0.757 67 G HN -0.180 7.823 8.290 -0.205 0.164 0.560 68 Y N -1.466 118.769 120.300 -0.109 0.000 2.478 68 Y HA 0.207 4.535 4.550 -0.371 0.000 0.261 68 Y C 1.248 177.022 175.900 -0.211 0.000 1.127 68 Y CA -0.687 57.295 58.100 -0.197 0.000 1.288 68 Y CB -0.117 38.329 38.460 -0.023 0.000 1.084 68 Y HN -0.033 7.999 8.280 -0.106 0.184 0.530 69 M N 1.070 120.671 119.600 0.002 0.000 2.325 69 M HA -0.381 4.107 4.480 0.013 0.000 0.265 69 M C 1.288 177.551 176.300 -0.061 0.000 1.094 69 M CA 4.204 59.496 55.300 -0.012 0.000 1.161 69 M CB 0.144 32.746 32.600 0.003 0.000 1.358 69 M HN 0.039 8.109 8.290 -0.015 0.211 0.446 70 D N -0.980 119.369 120.400 -0.086 0.000 2.092 70 D HA -0.295 4.306 4.640 -0.065 0.000 0.193 70 D C 1.904 178.132 176.300 -0.120 0.000 0.994 70 D CA 3.838 57.783 54.000 -0.091 0.000 0.828 70 D CB -0.070 40.672 40.800 -0.097 0.000 0.963 70 D HN 0.091 8.406 8.370 -0.091 0.000 0.450 71 R N -0.779 119.606 120.500 -0.191 0.000 2.080 71 R HA -0.322 3.913 4.340 -0.176 0.000 0.236 71 R C 1.866 178.053 176.300 -0.188 0.000 1.137 71 R CA 2.674 58.628 56.100 -0.243 0.000 0.943 71 R CB -0.604 29.423 30.300 -0.455 0.000 0.846 71 R HN -0.505 7.635 8.270 -0.215 0.000 0.431 72 A N -1.019 121.680 122.820 -0.202 0.000 1.884 72 A HA -0.434 3.941 4.320 0.091 0.000 0.219 72 A C 1.890 179.479 177.584 0.009 0.000 1.197 72 A CA 3.300 55.327 52.037 -0.016 0.000 0.637 72 A CB -0.912 18.108 19.000 0.034 0.000 0.827 72 A HN -0.573 7.403 8.150 -0.290 0.000 0.450 73 E N -1.462 118.727 120.200 -0.019 0.000 2.013 73 E HA -0.494 3.863 4.350 0.012 0.000 0.202 73 E C 2.442 179.036 176.600 -0.010 0.000 1.018 73 E CA 3.518 59.914 56.400 -0.007 0.000 0.834 73 E CB -0.266 29.423 29.700 -0.018 0.000 0.770 73 E HN 0.187 8.416 8.360 -0.040 0.107 0.459 74 N N -0.537 118.136 118.700 -0.045 0.000 2.111 74 N HA -0.332 4.384 4.740 -0.040 0.000 0.197 74 N C 2.839 178.320 175.510 -0.049 0.000 1.011 74 N CA 3.165 56.177 53.050 -0.063 0.000 0.880 74 N CB -0.177 38.238 38.487 -0.119 0.000 1.031 74 N HN -0.132 8.211 8.380 -0.062 0.000 0.444 75 I N 0.805 121.346 120.570 -0.048 0.000 2.110 75 I HA -0.508 3.608 4.170 -0.090 0.000 0.236 75 I C 1.488 177.713 176.117 0.180 0.000 1.068 75 I CA 3.947 65.267 61.300 0.033 0.000 1.333 75 I CB -0.020 38.026 38.000 0.077 0.000 1.054 75 I HN 0.236 8.317 8.210 -0.051 0.099 0.402 76 K N 0.033 120.500 120.400 0.110 0.000 2.034 76 K HA -0.475 3.898 4.320 0.088 0.000 0.214 76 K C 2.452 179.086 176.600 0.056 0.000 1.051 76 K CA 4.027 60.363 56.287 0.080 0.000 0.931 76 K CB -0.347 32.187 32.500 0.057 0.000 0.715 76 K HN 0.328 8.517 8.250 0.087 0.113 0.446 77 K N -3.451 116.981 120.400 0.053 0.000 2.211 77 K HA -0.282 4.050 4.320 0.021 0.000 0.204 77 K C 2.516 179.154 176.600 0.063 0.000 1.047 77 K CA 2.719 59.030 56.287 0.040 0.000 0.935 77 K CB -0.407 32.109 32.500 0.028 0.000 0.728 77 K HN 0.792 8.945 8.250 0.045 0.124 0.452 78 Y N -0.851 119.422 120.300 -0.045 0.000 2.490 78 Y HA -0.077 4.454 4.550 -0.032 0.000 0.285 78 Y C 0.977 176.874 175.900 -0.004 0.000 1.117 78 Y CA 2.438 60.513 58.100 -0.042 0.000 1.262 78 Y CB 0.437 38.833 38.460 -0.106 0.000 1.043 78 Y HN -0.140 8.094 8.280 0.210 0.172 0.553 79 L N 0.592 121.687 121.223 -0.213 0.000 2.095 79 L HA -0.390 3.606 4.340 -0.573 0.000 0.204 79 L C 1.842 178.601 176.870 -0.184 0.000 1.080 79 L CA 2.923 57.597 54.840 -0.276 0.000 0.759 79 L CB -0.377 41.665 42.059 -0.028 0.000 0.914 79 L HN 0.412 8.427 8.230 0.038 0.238 0.439 80 D N -1.405 118.939 120.400 -0.093 0.000 2.123 80 D HA -0.367 4.242 4.640 -0.052 0.000 0.196 80 D C 1.993 178.245 176.300 -0.080 0.000 0.992 80 D CA 4.341 58.304 54.000 -0.062 0.000 0.833 80 D CB 0.377 41.160 40.800 -0.028 0.000 0.954 80 D HN 0.592 8.814 8.370 -0.053 0.117 0.455 81 Q N -2.416 117.325 119.800 -0.098 0.000 2.123 81 Q HA -0.180 4.127 4.340 -0.056 0.000 0.199 81 Q C 2.424 178.348 176.000 -0.127 0.000 0.966 81 Q CA 2.662 58.414 55.803 -0.085 0.000 0.845 81 Q CB -0.127 28.580 28.738 -0.051 0.000 0.907 81 Q HN -0.668 7.543 8.270 -0.100 -0.001 0.439 82 E N -0.273 119.779 120.200 -0.247 0.000 2.268 82 E HA -0.268 4.139 4.350 -0.189 -0.170 0.195 82 E C 2.132 178.640 176.600 -0.153 0.000 0.995 82 E CA 2.485 58.724 56.400 -0.267 0.000 0.836 82 E CB -0.462 28.905 29.700 -0.555 0.000 0.763 82 E HN -0.213 7.749 8.360 -0.343 0.193 0.491 83 K N -0.590 119.733 120.400 -0.127 0.000 1.973 83 K HA -0.245 4.033 4.320 -0.069 0.000 0.210 83 K C 2.816 179.385 176.600 -0.052 0.000 1.045 83 K CA 3.288 59.530 56.287 -0.075 0.000 0.937 83 K CB 0.087 32.551 32.500 -0.059 0.000 0.721 83 K HN 0.014 8.036 8.250 -0.141 0.144 0.438 84 E N -1.878 118.294 120.200 -0.047 0.000 2.153 84 E HA -0.212 4.285 4.350 -0.026 -0.162 0.194 84 E C 2.533 179.115 176.600 -0.029 0.000 0.988 84 E CA 2.266 58.647 56.400 -0.032 0.000 0.811 84 E CB -0.838 28.846 29.700 -0.026 0.000 0.746 84 E HN -0.510 7.819 8.360 -0.052 0.000 0.466 85 D N -0.934 119.443 120.400 -0.039 0.000 2.221 85 D HA -0.230 4.398 4.640 -0.020 0.000 0.204 85 D C 1.655 177.942 176.300 -0.022 0.000 0.982 85 D CA 2.203 56.185 54.000 -0.030 0.000 0.857 85 D CB -0.775 40.002 40.800 -0.039 0.000 0.934 85 D HN 0.013 8.259 8.370 -0.056 0.090 0.475 86 G N -1.969 106.814 108.800 -0.027 0.000 2.597 86 G HA2 -0.303 3.648 3.960 -0.016 0.000 0.222 86 G HA3 -0.303 3.695 3.960 -0.019 -0.050 0.222 86 G C -0.114 174.780 174.900 -0.010 0.000 1.135 86 G CA 0.559 45.648 45.100 -0.018 0.000 0.759 86 G HN -0.386 7.729 8.290 -0.038 0.152 0.595 87 K N -3.013 117.381 120.400 -0.011 0.000 3.213 87 K HA -0.393 3.923 4.320 -0.007 0.000 0.266 87 K C -1.293 175.304 176.600 -0.004 0.000 0.911 87 K CA 0.505 56.789 56.287 -0.007 0.000 0.684 87 K CB -1.751 30.746 32.500 -0.004 0.000 1.402 87 K HN -0.452 7.788 8.250 -0.014 0.002 0.465 88 S N -2.370 113.327 115.700 -0.005 0.000 2.653 88 S HA 0.130 4.598 4.470 -0.003 0.000 0.268 88 S C -1.025 173.573 174.600 -0.004 0.000 1.153 88 S CA -0.083 58.115 58.200 -0.004 0.000 1.036 88 S CB 1.143 64.341 63.200 -0.003 0.000 1.103 88 S HN -0.220 8.095 8.310 -0.007 -0.009 0.466 89 G N 4.165 112.963 108.800 -0.003 0.000 2.341 89 G HA2 0.174 4.132 3.960 -0.003 0.000 0.299 89 G HA3 0.174 4.132 3.960 -0.004 0.000 0.299 89 G C -1.893 173.005 174.900 -0.003 0.000 1.274 89 G CA 0.397 45.495 45.100 -0.003 0.000 0.853 89 G HN -0.457 7.831 8.290 -0.003 0.000 0.493 90 P HA 0.119 4.538 4.420 -0.002 0.000 0.217 90 P C -1.136 176.163 177.300 -0.002 0.000 1.154 90 P CA 0.717 63.815 63.100 -0.002 0.000 0.841 90 P CB 0.543 32.242 31.700 -0.002 0.000 0.788 91 S N -1.265 114.433 115.700 -0.003 0.000 2.511 91 S HA 0.077 4.545 4.470 -0.002 0.000 0.283 91 S C -0.964 173.634 174.600 -0.003 0.000 1.078 91 S CA -0.223 57.976 58.200 -0.003 0.000 0.994 91 S CB 0.221 63.420 63.200 -0.002 0.000 1.171 91 S HN -0.577 7.731 8.310 -0.003 0.000 0.444 92 S N 3.329 119.026 115.700 -0.004 0.000 3.760 92 S HA -0.242 4.225 4.470 -0.005 0.000 0.734 92 S C 0.254 174.850 174.600 -0.006 0.000 1.581 92 S CA 1.054 59.251 58.200 -0.005 0.000 1.575 92 S CB 0.270 63.467 63.200 -0.004 0.000 0.391 92 S HN 0.118 8.426 8.310 -0.003 0.000 0.901 93 G N 0.000 108.795 108.800 -0.008 0.000 5.446 93 G HA2 0.000 nan 3.960 nan 0.000 0.244 93 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 93 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 93 G HN 0.000 8.285 8.290 -0.008 0.000 0.925