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 2hqi_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATQTVTLAVP GMTCAACPIT VKKALSKVEG VSKVDVGFEK REAVVTFDDT DATA SEQUENCE KASVQKLTKA TADAGYPSSV KQ 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 A HA 0.000 4.300 4.320 -0.033 0.000 0.000 1 A C 0.000 177.530 177.584 -0.090 0.000 0.000 1 A CA 0.000 52.010 52.037 -0.045 0.000 0.000 1 A CB 0.000 18.971 19.000 -0.048 0.000 0.000 2 T N -0.981 113.506 114.554 -0.112 0.000 2.595 2 T HA -0.273 4.050 4.350 -0.188 -0.086 0.339 2 T C -0.320 174.158 174.700 -0.369 0.000 1.059 2 T CA 0.460 62.438 62.100 -0.203 0.000 1.035 2 T CB 0.620 69.396 68.868 -0.152 0.000 1.003 2 T HN -0.114 8.077 8.240 -0.082 0.000 0.540 3 Q N 2.172 121.561 119.800 -0.686 0.000 2.674 3 Q HA 0.241 4.280 4.340 -0.502 0.000 0.249 3 Q C -2.181 173.499 176.000 -0.534 0.000 1.011 3 Q CA -1.024 54.264 55.803 -0.859 0.000 0.734 3 Q CB 1.090 28.521 28.738 -2.177 0.000 1.201 3 Q HN 0.745 8.478 8.270 -0.696 0.120 0.498 4 T N 6.004 120.398 114.554 -0.267 0.000 3.250 4 T HA 0.138 4.544 4.350 -0.118 -0.128 0.391 4 T C -1.598 173.053 174.700 -0.081 0.000 1.502 4 T CA -0.901 61.116 62.100 -0.138 0.000 1.320 4 T CB -0.872 67.934 68.868 -0.104 0.000 1.102 4 T HN 0.322 8.422 8.240 -0.233 0.000 0.610 5 V N 5.896 125.779 119.914 -0.052 0.000 3.130 5 V HA 0.296 4.405 4.120 -0.019 0.000 0.308 5 V C -1.853 174.247 176.094 0.011 0.000 1.572 5 V CA -2.500 59.788 62.300 -0.020 0.000 1.012 5 V CB 2.480 34.289 31.823 -0.024 0.000 1.052 5 V HN 0.140 8.302 8.190 -0.046 0.000 0.478 6 T N 2.292 116.856 114.554 0.017 0.000 2.909 6 T HA 0.145 4.514 4.350 0.033 0.000 0.289 6 T C -1.648 173.079 174.700 0.046 0.000 1.005 6 T CA 0.292 62.410 62.100 0.029 0.000 1.084 6 T CB 0.352 69.232 68.868 0.020 0.000 0.975 6 T HN -0.214 8.032 8.240 0.009 0.000 0.509 7 L N 3.613 124.870 121.223 0.057 0.000 2.408 7 L HA 0.512 5.069 4.340 0.070 -0.175 0.268 7 L C -2.359 174.544 176.870 0.054 0.000 0.986 7 L CA -1.307 53.575 54.840 0.070 0.000 0.820 7 L CB 4.914 47.034 42.059 0.101 0.000 1.303 7 L HN 0.795 8.948 8.230 0.052 0.108 0.411 8 A N 2.845 125.695 122.820 0.050 0.000 2.363 8 A HA 0.170 4.513 4.320 0.037 0.000 0.270 8 A C -2.243 175.371 177.584 0.049 0.000 1.121 8 A CA -0.878 51.184 52.037 0.042 0.000 0.800 8 A CB 1.400 20.421 19.000 0.036 0.000 1.052 8 A HN 0.758 8.792 8.150 0.052 0.148 0.493 9 V N 2.535 122.480 119.914 0.051 0.000 2.409 9 V HA 0.593 4.753 4.120 0.066 0.000 0.290 9 V C -2.135 174.002 176.094 0.072 0.000 1.017 9 V CA -4.645 57.694 62.300 0.066 0.000 0.841 9 V CB 2.528 34.393 31.823 0.071 0.000 1.003 9 V HN 0.057 8.274 8.190 0.045 0.000 0.426 10 P HA -0.050 4.406 4.420 0.061 0.000 0.293 10 P C 0.345 177.709 177.300 0.107 0.000 1.285 10 P CA 0.451 63.596 63.100 0.075 0.000 0.775 10 P CB 0.386 32.124 31.700 0.063 0.000 1.351 11 G N -4.375 104.491 108.800 0.110 0.000 4.039 11 G HA2 -0.405 3.638 3.960 0.139 0.000 0.220 11 G HA3 -0.405 3.669 3.960 0.190 0.000 0.220 11 G C 0.596 175.588 174.900 0.153 0.000 1.391 11 G CA 1.102 46.293 45.100 0.152 0.000 0.920 11 G HN 0.217 8.559 8.290 0.086 0.000 0.599 12 M N -1.800 117.883 119.600 0.139 0.000 7.274 12 M HA -0.573 4.204 4.480 0.043 -0.270 0.289 12 M C 0.008 176.372 176.300 0.107 0.000 0.478 12 M CA 2.572 57.921 55.300 0.082 0.000 1.304 12 M CB -2.147 30.479 32.600 0.043 0.000 0.473 12 M HN -0.052 8.243 8.290 0.135 0.076 0.520 13 T N 1.480 116.091 114.554 0.095 0.000 3.252 13 T HA -0.022 4.383 4.350 0.092 0.000 0.250 13 T C -0.054 174.752 174.700 0.176 0.000 1.123 13 T CA -0.539 61.627 62.100 0.109 0.000 1.006 13 T CB -0.654 68.251 68.868 0.063 0.000 0.992 13 T HN -0.140 8.145 8.240 0.074 0.000 0.547 14 C N 2.280 121.711 119.300 0.218 0.000 2.644 14 C HA -0.110 4.423 4.460 0.120 0.000 0.417 14 C C 1.240 176.339 174.990 0.181 0.000 1.304 14 C CA -0.729 58.392 59.018 0.173 0.000 2.035 14 C CB 1.704 29.537 27.740 0.155 0.000 2.673 14 C HN -0.072 8.042 8.230 0.229 0.253 0.602 15 A N 6.906 129.769 122.820 0.071 0.000 2.054 15 A HA -0.302 4.062 4.320 0.073 0.000 0.223 15 A C -0.857 176.544 177.584 -0.305 0.000 1.169 15 A CA 2.205 54.236 52.037 -0.010 0.000 0.655 15 A CB -0.132 18.851 19.000 -0.029 0.000 0.812 15 A HN 0.649 8.836 8.150 0.062 0.000 0.462 16 A N -7.379 115.185 122.820 -0.426 0.000 2.204 16 A HA -0.023 2.970 4.320 -2.213 0.000 0.226 16 A C -0.784 176.525 177.584 -0.458 0.000 2.847 16 A CA -0.194 51.252 52.037 -0.985 0.000 1.847 16 A CB -0.955 17.564 19.000 -0.801 0.000 0.273 16 A HN -0.601 7.408 8.150 -0.162 0.044 0.765 17 C N -1.330 117.899 119.300 -0.118 0.000 2.500 17 C HA 0.090 4.638 4.460 0.147 0.000 0.279 17 C C 0.679 175.669 174.990 0.001 0.000 1.288 17 C CA 2.636 61.739 59.018 0.142 0.000 1.710 17 C CB -1.977 25.973 27.740 0.348 0.000 2.052 17 C HN 0.247 8.460 8.230 -0.028 0.000 0.488 18 P HA -0.131 4.367 4.420 0.130 0.000 0.220 18 P C 0.960 178.281 177.300 0.033 0.000 1.148 18 P CA 2.543 65.725 63.100 0.136 0.000 0.803 18 P CB -0.411 31.440 31.700 0.251 0.000 0.782 19 I N -5.818 114.728 120.570 -0.041 0.000 2.381 19 I HA -0.333 3.870 4.170 0.055 0.000 0.255 19 I C 1.278 177.272 176.117 -0.204 0.000 1.140 19 I CA 2.625 63.863 61.300 -0.103 0.000 1.404 19 I CB -1.058 36.771 38.000 -0.284 0.000 1.075 19 I HN 0.336 8.460 8.210 -0.110 0.020 0.433 20 T N -0.288 114.024 114.554 -0.403 0.000 2.983 20 T HA -0.089 4.077 4.350 -0.307 0.000 0.250 20 T C 1.845 176.454 174.700 -0.152 0.000 1.037 20 T CA 2.987 64.820 62.100 -0.445 0.000 1.142 20 T CB -0.242 67.903 68.868 -1.206 0.000 0.876 20 T HN -0.250 7.531 8.240 -0.506 0.155 0.455 21 V N 4.208 124.096 119.914 -0.045 0.000 2.277 21 V HA -0.536 3.651 4.120 0.113 0.000 0.253 21 V C 1.440 177.551 176.094 0.028 0.000 1.067 21 V CA 4.707 67.047 62.300 0.066 0.000 1.047 21 V CB -0.985 30.898 31.823 0.099 0.000 0.649 21 V HN -0.597 7.467 8.190 -0.082 0.077 0.447 22 K N -1.087 119.322 120.400 0.014 0.000 1.988 22 K HA -0.540 3.800 4.320 0.032 0.000 0.221 22 K C 1.980 178.584 176.600 0.006 0.000 1.053 22 K CA 3.790 60.088 56.287 0.018 0.000 0.959 22 K CB -0.254 32.256 32.500 0.016 0.000 0.728 22 K HN -0.343 7.917 8.250 0.009 -0.004 0.447 23 K N -1.194 119.198 120.400 -0.014 0.000 2.044 23 K HA -0.381 3.936 4.320 -0.005 0.000 0.210 23 K C 2.449 179.044 176.600 -0.008 0.000 1.049 23 K CA 2.741 59.020 56.287 -0.014 0.000 0.927 23 K CB -0.214 32.267 32.500 -0.031 0.000 0.713 23 K HN -0.479 7.753 8.250 -0.030 0.000 0.443 24 A N -1.283 121.537 122.820 -0.001 0.000 1.915 24 A HA -0.360 3.966 4.320 0.009 0.000 0.220 24 A C 2.254 179.817 177.584 -0.035 0.000 1.198 24 A CA 3.086 55.126 52.037 0.005 0.000 0.647 24 A CB -0.906 18.121 19.000 0.045 0.000 0.825 24 A HN 0.243 8.222 8.150 -0.006 0.167 0.456 25 L N -3.333 117.873 121.223 -0.029 0.000 1.961 25 L HA -0.397 3.849 4.340 -0.157 0.000 0.210 25 L C 2.823 179.666 176.870 -0.045 0.000 1.072 25 L CA 3.061 57.863 54.840 -0.062 0.000 0.749 25 L CB -0.080 41.990 42.059 0.019 0.000 0.889 25 L HN -0.183 7.964 8.230 -0.003 0.082 0.432 26 S N -4.317 111.387 115.700 0.008 0.000 2.660 26 S HA -0.177 4.321 4.470 0.046 0.000 0.228 26 S C 0.840 175.441 174.600 0.002 0.000 0.966 26 S CA 1.571 59.785 58.200 0.024 0.000 0.940 26 S CB -0.007 63.214 63.200 0.034 0.000 0.773 26 S HN -0.544 7.777 8.310 0.017 0.000 0.535 27 K N -1.218 119.172 120.400 -0.018 0.000 2.365 27 K HA 0.144 4.460 4.320 -0.007 0.000 0.195 27 K C 0.508 177.091 176.600 -0.029 0.000 1.079 27 K CA 0.406 56.683 56.287 -0.016 0.000 0.979 27 K CB 0.678 33.171 32.500 -0.011 0.000 0.929 27 K HN -0.083 7.920 8.250 -0.030 0.230 0.523 28 V N 1.115 120.993 119.914 -0.061 0.000 3.906 28 V HA -0.077 4.011 4.120 -0.053 0.000 0.265 28 V C 0.495 176.550 176.094 -0.065 0.000 0.910 28 V CA -1.286 60.967 62.300 -0.079 0.000 0.858 28 V CB 0.250 31.989 31.823 -0.138 0.000 1.199 28 V HN -0.505 7.638 8.190 -0.078 0.000 0.390 29 E N 0.596 120.753 120.200 -0.070 0.000 2.314 29 E HA -0.060 4.292 4.350 0.002 0.000 0.262 29 E C 0.621 177.231 176.600 0.015 0.000 1.093 29 E CA 0.806 57.196 56.400 -0.017 0.000 0.908 29 E CB 0.653 30.351 29.700 -0.003 0.000 1.091 29 E HN 0.232 8.538 8.360 -0.091 0.000 0.425 30 G N -1.347 107.515 108.800 0.104 0.000 2.225 30 G HA2 -0.341 3.935 3.960 0.205 0.000 0.254 30 G HA3 -0.341 4.005 3.960 0.466 -0.106 0.254 30 G C -0.151 174.919 174.900 0.284 0.000 0.988 30 G CA 0.160 45.417 45.100 0.263 0.000 0.625 30 G HN 0.366 8.702 8.290 0.078 0.000 0.527 31 V N 0.377 120.391 119.914 0.167 0.000 3.239 31 V HA -0.356 3.889 4.120 0.207 0.000 0.297 31 V C 0.399 176.572 176.094 0.133 0.000 1.206 31 V CA 2.131 64.522 62.300 0.152 0.000 1.325 31 V CB -0.048 31.817 31.823 0.071 0.000 0.981 31 V HN -0.519 7.631 8.190 0.091 0.095 0.513 32 S N 1.863 117.629 115.700 0.111 0.000 4.026 32 S HA 0.054 4.556 4.470 0.054 0.000 0.198 32 S C -1.382 173.248 174.600 0.051 0.000 1.069 32 S CA 0.414 58.654 58.200 0.067 0.000 1.200 32 S CB 1.114 64.346 63.200 0.053 0.000 1.385 32 S HN 0.227 8.608 8.310 0.118 0.000 0.449 33 K N -0.005 120.431 120.400 0.061 0.000 2.469 33 K HA 0.259 4.601 4.320 0.036 0.000 0.268 33 K C -2.521 174.114 176.600 0.058 0.000 1.027 33 K CA -1.177 55.137 56.287 0.045 0.000 0.893 33 K CB 3.962 36.480 32.500 0.029 0.000 1.460 33 K HN 0.070 8.270 8.250 0.085 0.101 0.449 34 V N 0.094 120.035 119.914 0.045 0.000 3.077 34 V HA 0.129 4.287 4.120 0.064 0.000 0.299 34 V C -2.280 173.835 176.094 0.036 0.000 1.276 34 V CA -0.338 61.991 62.300 0.049 0.000 0.993 34 V CB 3.359 35.208 31.823 0.043 0.000 1.076 34 V HN 0.177 8.387 8.190 0.034 0.000 0.434 35 D N 7.270 127.693 120.400 0.038 0.000 2.474 35 D HA 0.190 4.845 4.640 0.024 0.000 0.234 35 D C -2.571 173.748 176.300 0.032 0.000 1.323 35 D CA 0.219 54.236 54.000 0.029 0.000 0.915 35 D CB 2.946 43.760 40.800 0.024 0.000 1.487 35 D HN 0.423 8.822 8.370 0.047 0.000 0.524 36 V N 0.688 120.621 119.914 0.032 0.000 3.114 36 V HA 0.839 5.136 4.120 0.034 -0.156 0.308 36 V C -0.899 175.218 176.094 0.038 0.000 1.168 36 V CA -2.104 60.218 62.300 0.036 0.000 1.015 36 V CB 4.753 36.600 31.823 0.042 0.000 1.050 36 V HN -0.116 8.092 8.190 0.029 0.000 0.433 37 G N 0.675 109.502 108.800 0.045 0.000 2.632 37 G HA2 0.281 4.293 3.960 0.087 0.000 0.292 37 G HA3 0.281 4.268 3.960 0.046 0.000 0.292 37 G C -2.641 172.317 174.900 0.096 0.000 1.465 37 G CA 0.561 45.702 45.100 0.068 0.000 0.824 37 G HN 0.052 8.367 8.290 0.042 0.000 0.509 38 F N -0.264 119.674 119.950 -0.020 0.000 2.698 38 F HA 0.210 4.734 4.527 -0.006 0.000 0.295 38 F C -0.197 175.598 175.800 -0.008 0.000 1.124 38 F CA -0.479 57.513 58.000 -0.015 0.000 1.426 38 F CB 1.529 40.511 39.000 -0.030 0.000 1.120 38 F HN 0.184 8.668 8.300 0.307 0.000 0.583 39 E N -0.986 118.911 120.200 -0.504 0.000 2.236 39 E HA -0.244 3.605 4.350 -0.836 0.000 0.205 39 E C 0.570 176.852 176.600 -0.531 0.000 1.028 39 E CA 2.257 58.303 56.400 -0.591 0.000 0.827 39 E CB -0.811 28.761 29.700 -0.214 0.000 0.735 39 E HN 0.242 8.502 8.360 -0.104 0.038 0.470 40 K N -5.913 114.276 120.400 -0.351 0.000 2.722 40 K HA 0.083 4.258 4.320 -0.242 0.000 0.239 40 K C -1.909 174.608 176.600 -0.139 0.000 1.658 40 K CA 0.521 56.677 56.287 -0.218 0.000 0.908 40 K CB 3.012 35.438 32.500 -0.123 0.000 2.016 40 K HN -0.370 7.678 8.250 -0.272 0.038 0.370 41 R N -3.756 116.704 120.500 -0.066 0.000 2.276 41 R HA 0.084 4.439 4.340 0.026 0.000 0.163 41 R C -2.127 174.177 176.300 0.008 0.000 1.187 41 R CA 0.097 56.194 56.100 -0.004 0.000 0.723 41 R CB -0.280 30.023 30.300 0.004 0.000 1.351 41 R HN -0.123 8.108 8.270 -0.065 0.000 0.403 42 E N 0.982 121.189 120.200 0.011 0.000 2.275 42 E HA 0.408 4.771 4.350 0.021 0.000 0.270 42 E C -2.934 173.685 176.600 0.031 0.000 0.882 42 E CA -0.728 55.682 56.400 0.017 0.000 0.758 42 E CB 4.832 34.535 29.700 0.005 0.000 1.195 42 E HN -0.498 7.867 8.360 0.008 0.000 0.419 43 A N 5.048 127.892 122.820 0.039 0.000 2.664 43 A HA 0.565 4.913 4.320 0.046 0.000 0.338 43 A C -1.792 175.824 177.584 0.053 0.000 1.280 43 A CA -1.017 51.050 52.037 0.049 0.000 0.809 43 A CB 0.912 19.947 19.000 0.058 0.000 1.114 43 A HN 1.010 9.183 8.150 0.038 0.000 0.479 44 V N 6.115 126.056 119.914 0.045 0.000 2.407 44 V HA 0.268 4.417 4.120 0.048 0.000 0.278 44 V C -1.401 174.727 176.094 0.058 0.000 1.037 44 V CA -0.915 61.412 62.300 0.045 0.000 0.900 44 V CB 1.095 32.936 31.823 0.029 0.000 0.983 44 V HN 0.928 9.061 8.190 0.038 0.080 0.459 45 V N 2.226 122.185 119.914 0.076 0.000 3.258 45 V HA 0.622 4.786 4.120 0.073 0.000 0.299 45 V C -1.996 174.151 176.094 0.088 0.000 1.376 45 V CA -2.052 60.306 62.300 0.098 0.000 1.063 45 V CB 3.517 35.431 31.823 0.152 0.000 1.103 45 V HN 0.346 8.580 8.190 0.073 0.000 0.451 46 T N 3.892 118.497 114.554 0.085 0.000 3.009 46 T HA 0.838 5.309 4.350 -0.060 -0.157 0.346 46 T C -0.629 174.106 174.700 0.058 0.000 1.092 46 T CA -0.225 61.881 62.100 0.010 0.000 1.080 46 T CB 0.637 69.498 68.868 -0.012 0.000 1.037 46 T HN -0.273 7.913 8.240 0.100 0.114 0.487 47 F N 4.927 124.882 119.950 0.008 0.000 2.697 47 F HA 0.979 5.577 4.527 0.007 -0.067 0.386 47 F C -2.607 173.197 175.800 0.007 0.000 1.154 47 F CA -2.965 55.040 58.000 0.008 0.000 1.108 47 F CB 3.799 42.805 39.000 0.009 0.000 1.429 47 F HN 1.128 9.212 8.300 -0.236 0.074 0.509 48 D N -4.222 116.257 120.400 0.132 0.000 2.648 48 D HA 0.101 4.456 4.640 -0.481 -0.003 0.244 48 D C -1.187 175.226 176.300 0.188 0.000 1.244 48 D CA -0.860 53.082 54.000 -0.097 0.000 0.772 48 D CB 3.588 44.343 40.800 -0.076 0.000 1.379 48 D HN 0.071 8.643 8.370 0.609 0.163 0.428 49 D N -0.991 119.470 120.400 0.101 0.000 2.378 49 D HA -0.063 4.801 4.640 0.211 -0.098 0.227 49 D C 0.464 176.814 176.300 0.083 0.000 1.012 49 D CA 1.711 55.794 54.000 0.137 0.000 0.905 49 D CB -0.935 39.919 40.800 0.091 0.000 0.895 49 D HN 0.296 8.658 8.370 -0.012 0.000 0.532 50 T N -0.627 113.965 114.554 0.064 0.000 2.802 50 T HA -0.285 4.083 4.350 0.030 0.000 0.269 50 T C 0.615 175.344 174.700 0.048 0.000 1.062 50 T CA 3.236 65.362 62.100 0.043 0.000 1.133 50 T CB 0.243 69.133 68.868 0.036 0.000 0.852 50 T HN -0.157 8.307 8.240 0.060 -0.188 0.485 51 K N -4.035 116.405 120.400 0.066 0.000 2.603 51 K HA 0.161 4.505 4.320 0.040 0.000 0.195 51 K C -2.387 174.247 176.600 0.058 0.000 1.213 51 K CA -0.513 55.805 56.287 0.052 0.000 1.084 51 K CB 1.749 34.275 32.500 0.043 0.000 0.981 51 K HN -0.707 7.566 8.250 0.093 0.033 0.577 52 A N -3.633 119.240 122.820 0.089 0.000 3.742 52 A HA 0.253 4.598 4.320 0.043 0.000 0.282 52 A C -2.513 175.147 177.584 0.126 0.000 1.117 52 A CA -0.867 51.217 52.037 0.079 0.000 0.624 52 A CB 1.702 20.735 19.000 0.054 0.000 1.548 52 A HN -0.806 7.254 8.150 0.111 0.156 0.723 53 S N -3.248 112.529 115.700 0.128 0.000 2.611 53 S HA 0.194 5.079 4.470 0.274 -0.251 0.268 53 S C 0.091 174.803 174.600 0.187 0.000 1.156 53 S CA -1.415 56.900 58.200 0.192 0.000 0.817 53 S CB 2.206 65.463 63.200 0.095 0.000 1.122 53 S HN -0.089 8.241 8.310 0.034 0.000 0.466 54 V N 3.561 123.653 119.914 0.297 0.000 2.270 54 V HA -0.382 3.966 4.120 0.380 0.000 0.245 54 V C 1.365 177.490 176.094 0.052 0.000 1.043 54 V CA 3.382 65.853 62.300 0.285 0.000 1.014 54 V CB -0.151 31.851 31.823 0.298 0.000 0.645 54 V HN 0.736 9.089 8.190 0.271 0.000 0.447 55 Q N -0.908 118.924 119.800 0.052 0.000 2.135 55 Q HA -0.354 3.993 4.340 0.012 0.000 0.204 55 Q C 2.677 178.662 176.000 -0.024 0.000 0.981 55 Q CA 3.354 59.165 55.803 0.013 0.000 0.856 55 Q CB -0.334 28.416 28.738 0.019 0.000 0.902 55 Q HN -0.286 8.031 8.270 0.078 0.000 0.425 56 K N -0.002 120.379 120.400 -0.031 0.000 1.991 56 K HA -0.363 3.933 4.320 -0.040 0.000 0.212 56 K C 2.058 178.590 176.600 -0.113 0.000 1.049 56 K CA 3.200 59.452 56.287 -0.058 0.000 0.932 56 K CB -0.263 32.208 32.500 -0.049 0.000 0.717 56 K HN -0.765 7.476 8.250 -0.004 0.007 0.441 57 L N -1.662 119.431 121.223 -0.217 0.000 1.943 57 L HA -0.390 3.809 4.340 -0.236 0.000 0.215 57 L C 2.245 179.019 176.870 -0.160 0.000 1.074 57 L CA 4.199 58.867 54.840 -0.286 0.000 0.759 57 L CB -0.360 41.322 42.059 -0.628 0.000 0.888 57 L HN 0.087 8.163 8.230 -0.256 0.000 0.433 58 T N -1.925 112.553 114.554 -0.128 0.000 2.699 58 T HA -0.498 3.827 4.350 -0.041 0.000 0.268 58 T C 2.286 176.962 174.700 -0.038 0.000 1.036 58 T CA 3.769 65.838 62.100 -0.052 0.000 1.147 58 T CB -0.851 68.008 68.868 -0.015 0.000 0.862 58 T HN -0.047 8.100 8.240 -0.155 0.000 0.446 59 K N 2.654 123.029 120.400 -0.041 0.000 2.009 59 K HA -0.475 3.830 4.320 -0.025 0.000 0.210 59 K C 2.123 178.701 176.600 -0.036 0.000 1.049 59 K CA 3.453 59.721 56.287 -0.032 0.000 0.929 59 K CB -0.169 32.314 32.500 -0.028 0.000 0.714 59 K HN 0.516 8.601 8.250 -0.048 0.136 0.440 60 A N -3.625 119.169 122.820 -0.044 0.000 2.019 60 A HA -0.191 4.109 4.320 -0.032 0.000 0.219 60 A C 1.869 179.439 177.584 -0.024 0.000 1.164 60 A CA 2.709 54.725 52.037 -0.036 0.000 0.644 60 A CB -0.473 18.501 19.000 -0.043 0.000 0.805 60 A HN 0.296 8.305 8.150 -0.057 0.107 0.449 61 T N -1.754 112.788 114.554 -0.021 0.000 2.732 61 T HA -0.248 4.134 4.350 0.054 0.000 0.261 61 T C 1.783 176.478 174.700 -0.007 0.000 1.040 61 T CA 2.605 64.715 62.100 0.017 0.000 1.145 61 T CB 0.097 68.977 68.868 0.020 0.000 0.866 61 T HN -0.276 7.805 8.240 -0.038 0.137 0.427 62 A N 0.560 123.367 122.820 -0.023 0.000 2.172 62 A HA -0.162 4.130 4.320 -0.047 0.000 0.216 62 A C 1.996 179.535 177.584 -0.075 0.000 1.154 62 A CA 2.416 54.427 52.037 -0.044 0.000 0.701 62 A CB -0.909 18.074 19.000 -0.028 0.000 0.789 62 A HN 0.662 8.682 8.150 -0.019 0.118 0.465 63 D N -1.881 118.478 120.400 -0.068 0.000 2.339 63 D HA -0.015 4.580 4.640 -0.075 0.000 0.217 63 D C 0.070 176.302 176.300 -0.114 0.000 1.050 63 D CA 1.810 55.765 54.000 -0.076 0.000 0.856 63 D CB 0.202 40.972 40.800 -0.049 0.000 0.922 63 D HN -0.326 7.825 8.370 -0.050 0.189 0.518 64 A N -2.806 119.911 122.820 -0.170 0.000 2.508 64 A HA 0.385 4.583 4.320 -0.203 0.000 0.257 64 A C -0.140 176.997 177.584 -0.744 0.000 1.226 64 A CA -0.732 51.134 52.037 -0.286 0.000 0.947 64 A CB 0.608 19.555 19.000 -0.088 0.000 1.079 64 A HN -0.333 7.545 8.150 -0.149 0.182 0.531 65 G N -1.516 106.948 108.800 -0.560 0.000 2.317 65 G HA2 -0.255 3.504 3.960 -0.334 0.000 0.227 65 G HA3 -0.255 3.219 3.960 -0.810 0.000 0.227 65 G C -0.803 173.777 174.900 -0.534 0.000 1.042 65 G CA 0.374 45.106 45.100 -0.613 0.000 0.623 65 G HN -0.541 7.494 8.290 -0.330 0.058 0.509 66 Y N 0.248 120.542 120.300 -0.010 0.000 2.402 66 Y HA 0.418 4.971 4.550 0.006 0.000 0.332 66 Y C -2.902 172.996 175.900 -0.003 0.000 0.960 66 Y CA -3.939 54.160 58.100 -0.002 0.000 1.228 66 Y CB 0.274 38.731 38.460 -0.004 0.000 1.120 66 Y HN -0.587 6.874 8.280 -1.186 0.107 0.491 67 P HA 0.438 4.927 4.420 0.045 -0.042 0.346 67 P C -1.176 176.163 177.300 0.066 0.000 1.263 67 P CA -1.743 61.390 63.100 0.056 0.000 0.777 67 P CB 2.122 33.834 31.700 0.020 0.000 1.541 68 S N -2.489 113.236 115.700 0.042 0.000 2.757 68 S HA 0.471 5.100 4.470 0.056 -0.125 0.285 68 S C -1.978 172.647 174.600 0.042 0.000 1.196 68 S CA -0.866 57.362 58.200 0.046 0.000 0.856 68 S CB 2.000 65.224 63.200 0.039 0.000 1.212 68 S HN -0.346 7.981 8.310 0.029 0.000 0.516 69 S N -1.146 114.585 115.700 0.052 0.000 2.595 69 S HA 0.187 4.687 4.470 0.049 0.000 0.270 69 S C -2.128 172.511 174.600 0.065 0.000 1.145 69 S CA -0.061 58.170 58.200 0.052 0.000 0.825 69 S CB 1.870 65.094 63.200 0.041 0.000 1.107 69 S HN -0.010 8.336 8.310 0.058 0.000 0.461 70 V N 2.734 122.687 119.914 0.064 0.000 2.732 70 V HA 0.150 4.321 4.120 0.085 0.000 0.297 70 V C -0.538 175.583 176.094 0.045 0.000 1.060 70 V CA -0.316 62.024 62.300 0.066 0.000 1.038 70 V CB 0.804 32.664 31.823 0.062 0.000 1.003 70 V HN 0.389 8.613 8.190 0.056 0.000 0.481 71 K N 4.111 124.534 120.400 0.038 0.000 2.575 71 K HA 0.342 4.675 4.320 0.022 0.000 0.279 71 K C -2.912 173.699 176.600 0.018 0.000 0.969 71 K CA -1.259 55.043 56.287 0.026 0.000 0.868 71 K CB 4.276 36.792 32.500 0.027 0.000 1.457 71 K HN 0.977 9.200 8.250 0.043 0.053 0.426 72 Q N 0.000 119.807 119.800 0.012 0.000 2.315 72 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 72 Q CA 0.000 55.806 55.803 0.006 0.000 1.022 72 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 72 Q HN 0.000 8.277 8.270 0.012 0.000 0.481