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 1dgn_2_A DATA FIRST_RESID 2 DATA SEQUENCE ADQLLRKKRR IFIHSVGAGT INALLDCLLE DEVISQEDMN KVRDENDTVM DATA SEQUENCE DKARVLIDLV TGKGPKSCCK FIKHLCEEDP QLASKMGLH 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 2 A HA 0.000 4.312 4.320 -0.014 0.000 0.244 2 A C 0.000 177.572 177.584 -0.021 0.000 1.274 2 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 D N -2.132 118.252 120.400 -0.027 0.000 2.634 3 D HA 0.084 4.703 4.640 -0.035 0.000 0.236 3 D C -1.379 174.892 176.300 -0.047 0.000 1.323 3 D CA 0.310 54.288 54.000 -0.036 0.000 0.884 3 D CB 0.562 41.340 40.800 -0.037 0.000 1.496 3 D HN -0.567 7.787 8.370 -0.027 0.000 0.525 4 Q N 1.935 121.706 119.800 -0.048 0.000 2.052 4 Q HA 0.158 4.452 4.340 -0.076 0.000 0.250 4 Q C -0.737 175.225 176.000 -0.062 0.000 0.851 4 Q CA -0.179 55.588 55.803 -0.059 0.000 1.029 4 Q CB 0.482 29.193 28.738 -0.045 0.000 1.274 4 Q HN 0.211 8.458 8.270 -0.039 0.000 0.411 5 L N 1.763 122.948 121.223 -0.062 0.000 2.034 5 L HA -0.402 3.921 4.340 -0.028 0.000 0.217 5 L C 1.031 177.856 176.870 -0.075 0.000 1.077 5 L CA 3.275 58.084 54.840 -0.052 0.000 0.769 5 L CB -0.206 41.826 42.059 -0.044 0.000 0.890 5 L HN -0.005 8.188 8.230 -0.061 0.000 0.435 6 L N -1.709 119.429 121.223 -0.142 0.000 1.955 6 L HA -0.398 3.810 4.340 -0.220 0.000 0.213 6 L C 2.107 178.909 176.870 -0.115 0.000 1.072 6 L CA 3.251 57.972 54.840 -0.199 0.000 0.755 6 L CB -1.818 40.048 42.059 -0.322 0.000 0.888 6 L HN -0.140 7.993 8.230 -0.158 0.002 0.432 7 R N -1.483 118.959 120.500 -0.097 0.000 2.159 7 R HA -0.397 3.909 4.340 -0.057 0.000 0.249 7 R C 3.084 179.369 176.300 -0.026 0.000 1.136 7 R CA 3.309 59.375 56.100 -0.057 0.000 0.951 7 R CB -0.293 29.978 30.300 -0.049 0.000 0.876 7 R HN 0.065 8.267 8.270 -0.113 0.000 0.440 8 K N -1.483 118.905 120.400 -0.020 0.000 2.025 8 K HA -0.270 4.055 4.320 0.007 0.000 0.207 8 K C 1.812 178.425 176.600 0.022 0.000 1.049 8 K CA 3.004 59.292 56.287 0.002 0.000 0.933 8 K CB 0.024 32.525 32.500 0.002 0.000 0.714 8 K HN -0.418 7.812 8.250 -0.033 0.000 0.438 9 K N -3.548 116.864 120.400 0.020 0.000 2.546 9 K HA 0.044 4.410 4.320 0.076 0.000 0.198 9 K C 0.998 177.649 176.600 0.085 0.000 1.028 9 K CA -0.994 55.329 56.287 0.061 0.000 1.150 9 K CB -1.067 31.474 32.500 0.069 0.000 0.876 9 K HN 0.249 8.386 8.250 -0.005 0.110 0.508 10 R N 0.545 121.071 120.500 0.045 0.000 2.092 10 R HA -0.365 4.008 4.340 0.054 0.000 0.231 10 R C 1.506 177.854 176.300 0.080 0.000 1.119 10 R CA 3.856 59.985 56.100 0.049 0.000 0.970 10 R CB -0.039 30.263 30.300 0.004 0.000 0.864 10 R HN -0.444 7.608 8.270 0.021 0.231 0.440 11 R N -2.887 117.669 120.500 0.093 0.000 2.153 11 R HA -0.143 4.271 4.340 0.123 0.000 0.218 11 R C 2.212 178.629 176.300 0.196 0.000 1.072 11 R CA 2.715 58.906 56.100 0.153 0.000 0.990 11 R CB -0.726 29.674 30.300 0.167 0.000 0.889 11 R HN -0.643 7.664 8.270 0.081 0.012 0.452 12 I N -0.869 119.796 120.570 0.158 0.000 2.206 12 I HA -0.386 3.872 4.170 0.147 0.000 0.239 12 I C 1.034 177.247 176.117 0.160 0.000 1.078 12 I CA 3.029 64.421 61.300 0.155 0.000 1.367 12 I CB 0.247 38.329 38.000 0.136 0.000 1.078 12 I HN -0.613 7.563 8.210 0.137 0.117 0.413 13 F N -0.645 119.337 119.950 0.053 0.000 2.046 13 F HA -0.420 4.154 4.527 0.079 0.000 0.297 13 F C 1.325 177.137 175.800 0.019 0.000 1.123 13 F CA 3.415 61.452 58.000 0.062 0.000 1.199 13 F CB 0.714 39.772 39.000 0.098 0.000 0.972 13 F HN -0.343 8.146 8.300 0.316 0.000 0.474 14 I N -1.973 118.646 120.570 0.082 0.000 2.145 14 I HA -0.532 3.561 4.170 -0.129 0.000 0.244 14 I C 0.758 176.694 176.117 -0.301 0.000 1.075 14 I CA 3.205 64.407 61.300 -0.163 0.000 1.332 14 I CB 0.143 37.998 38.000 -0.240 0.000 1.033 14 I HN -0.689 7.693 8.210 0.287 0.000 0.410 15 H N -1.090 117.960 119.070 -0.033 0.000 2.638 15 H HA 0.055 4.582 4.556 -0.048 0.000 0.232 15 H C -1.178 174.110 175.328 -0.065 0.000 1.756 15 H CA 0.534 56.557 56.048 -0.042 0.000 1.234 15 H CB -1.169 28.588 29.762 -0.008 0.000 1.616 15 H HN -0.515 7.696 8.280 -0.115 0.000 0.510 16 S N -1.454 114.208 115.700 -0.063 0.000 4.026 16 S HA -0.045 4.407 4.470 -0.030 0.000 0.198 16 S C -0.942 173.554 174.600 -0.173 0.000 1.069 16 S CA 0.854 59.004 58.200 -0.083 0.000 1.200 16 S CB 2.435 65.604 63.200 -0.051 0.000 1.385 16 S HN -0.436 7.697 8.310 -0.168 0.075 0.449 17 V N 5.622 125.308 119.914 -0.379 0.000 2.644 17 V HA -0.321 3.620 4.120 -0.300 0.000 0.303 17 V C 0.165 176.135 176.094 -0.207 0.000 1.058 17 V CA 1.679 63.736 62.300 -0.405 0.000 1.228 17 V CB 0.452 31.788 31.823 -0.811 0.000 0.861 17 V HN -0.336 7.522 8.190 -0.554 0.000 0.484 18 G N 6.680 115.406 108.800 -0.122 0.000 2.415 18 G HA2 0.102 4.024 3.960 -0.064 0.000 0.269 18 G HA3 0.102 4.032 3.960 -0.050 0.000 0.269 18 G C -0.124 174.743 174.900 -0.054 0.000 1.209 18 G CA -1.203 43.855 45.100 -0.070 0.000 0.835 18 G HN 0.254 8.478 8.290 -0.111 0.000 0.534 19 A N 2.939 125.737 122.820 -0.038 0.000 2.067 19 A HA -0.379 3.928 4.320 -0.021 0.000 0.224 19 A C 1.190 178.765 177.584 -0.014 0.000 1.172 19 A CA 2.949 54.973 52.037 -0.022 0.000 0.662 19 A CB -0.343 18.648 19.000 -0.013 0.000 0.814 19 A HN 0.519 8.647 8.150 -0.035 0.000 0.468 20 G N -3.046 105.744 108.800 -0.016 0.000 2.456 20 G HA2 -0.340 3.616 3.960 -0.006 0.000 0.213 20 G HA3 -0.340 3.613 3.960 -0.011 0.000 0.213 20 G C 1.072 175.967 174.900 -0.008 0.000 1.215 20 G CA 1.162 46.255 45.100 -0.010 0.000 0.805 20 G HN 0.175 8.408 8.290 -0.022 0.044 0.537 21 T N 4.340 118.886 114.554 -0.014 0.000 2.760 21 T HA -0.498 3.849 4.350 -0.005 0.000 0.269 21 T C 1.925 176.632 174.700 0.012 0.000 1.047 21 T CA 3.877 65.973 62.100 -0.007 0.000 1.139 21 T CB -0.240 68.618 68.868 -0.016 0.000 0.855 21 T HN -0.359 7.868 8.240 -0.022 0.000 0.471 22 I N 0.619 121.197 120.570 0.013 0.000 2.118 22 I HA -0.647 3.579 4.170 0.094 0.000 0.241 22 I C 1.304 177.448 176.117 0.045 0.000 1.070 22 I CA 4.385 65.714 61.300 0.048 0.000 1.327 22 I CB -0.476 37.544 38.000 0.033 0.000 1.034 22 I HN -0.181 8.001 8.210 -0.009 0.022 0.405 23 N N -0.333 118.381 118.700 0.025 0.000 2.120 23 N HA -0.301 4.455 4.740 0.026 0.000 0.188 23 N C 1.901 177.419 175.510 0.015 0.000 1.024 23 N CA 3.094 56.156 53.050 0.020 0.000 0.852 23 N CB -0.420 38.073 38.487 0.010 0.000 1.003 23 N HN -0.354 8.035 8.380 0.015 0.000 0.424 24 A N -1.005 121.820 122.820 0.007 0.000 2.014 24 A HA -0.176 4.138 4.320 -0.009 0.000 0.218 24 A C 1.768 179.349 177.584 -0.004 0.000 1.163 24 A CA 2.427 54.462 52.037 -0.004 0.000 0.652 24 A CB -0.439 18.555 19.000 -0.011 0.000 0.808 24 A HN -0.600 7.479 8.150 0.007 0.075 0.449 25 L N 0.146 121.376 121.223 0.013 0.000 2.007 25 L HA -0.211 4.119 4.340 -0.016 0.000 0.205 25 L C 1.518 178.414 176.870 0.042 0.000 1.073 25 L CA 3.106 57.953 54.840 0.012 0.000 0.744 25 L CB -0.352 41.726 42.059 0.032 0.000 0.898 25 L HN 0.204 8.220 8.230 0.024 0.229 0.435 26 L N -4.221 117.042 121.223 0.066 0.000 2.127 26 L HA -0.394 4.004 4.340 0.098 0.000 0.211 26 L C 1.852 178.752 176.870 0.049 0.000 1.089 26 L CA 3.409 58.293 54.840 0.074 0.000 0.757 26 L CB -1.340 40.763 42.059 0.073 0.000 0.899 26 L HN -0.070 8.203 8.230 0.071 0.000 0.434 27 D N -0.885 119.531 120.400 0.027 0.000 2.097 27 D HA -0.280 4.367 4.640 0.012 0.000 0.195 27 D C 2.002 178.300 176.300 -0.003 0.000 0.989 27 D CA 3.260 57.265 54.000 0.008 0.000 0.827 27 D CB -0.109 40.687 40.800 -0.005 0.000 0.966 27 D HN -0.462 7.900 8.370 0.025 0.022 0.456 28 C N -0.959 118.329 119.300 -0.019 0.000 2.413 28 C HA -0.397 3.992 4.460 -0.118 0.000 0.276 28 C C 2.017 177.023 174.990 0.027 0.000 1.248 28 C CA 3.271 62.246 59.018 -0.072 0.000 1.742 28 C CB -0.471 27.160 27.740 -0.181 0.000 2.017 28 C HN -0.722 7.499 8.230 -0.014 0.000 0.481 29 L N -1.345 119.943 121.223 0.108 0.000 2.051 29 L HA -0.412 4.045 4.340 0.194 0.000 0.214 29 L C 2.642 179.561 176.870 0.081 0.000 1.076 29 L CA 3.172 58.092 54.840 0.133 0.000 0.758 29 L CB -0.427 41.705 42.059 0.122 0.000 0.890 29 L HN -0.562 7.726 8.230 0.096 0.000 0.433 30 L N -3.200 118.052 121.223 0.050 0.000 2.046 30 L HA -0.393 3.967 4.340 0.034 0.000 0.208 30 L C 2.931 179.815 176.870 0.024 0.000 1.077 30 L CA 2.767 57.627 54.840 0.032 0.000 0.747 30 L CB -0.593 41.478 42.059 0.021 0.000 0.896 30 L HN -0.589 7.667 8.230 0.045 0.002 0.432 31 E N -0.965 119.241 120.200 0.011 0.000 2.114 31 E HA -0.352 3.994 4.350 -0.006 0.000 0.199 31 E C 0.631 177.242 176.600 0.019 0.000 1.008 31 E CA 2.589 58.987 56.400 -0.002 0.000 0.810 31 E CB -0.418 29.257 29.700 -0.042 0.000 0.739 31 E HN -0.319 7.951 8.360 0.004 0.093 0.456 32 D N -5.539 114.891 120.400 0.050 0.000 2.323 32 D HA -0.031 4.640 4.640 0.051 0.000 0.209 32 D C -1.104 175.222 176.300 0.043 0.000 0.973 32 D CA 0.736 54.774 54.000 0.063 0.000 0.874 32 D CB 0.416 41.284 40.800 0.114 0.000 0.930 32 D HN -0.645 7.667 8.370 0.066 0.097 0.521 33 E N -4.600 115.623 120.200 0.038 0.000 2.553 33 E HA -0.406 3.981 4.350 0.026 -0.022 0.264 33 E C -0.584 176.033 176.600 0.028 0.000 1.068 33 E CA 0.468 56.884 56.400 0.028 0.000 0.774 33 E CB -2.471 27.241 29.700 0.020 0.000 1.349 33 E HN 0.057 8.234 8.360 0.042 0.208 0.404 34 V N -2.183 117.753 119.914 0.037 0.000 2.407 34 V HA -0.174 3.959 4.120 0.021 0.000 0.245 34 V C -0.485 175.622 176.094 0.022 0.000 1.041 34 V CA 1.818 64.135 62.300 0.029 0.000 1.040 34 V CB 1.204 33.049 31.823 0.037 0.000 0.671 34 V HN -0.676 7.544 8.190 0.050 0.000 0.455 35 I N -7.220 113.367 120.570 0.029 0.000 2.713 35 I HA 0.162 4.342 4.170 0.016 0.000 0.300 35 I C -1.265 174.862 176.117 0.018 0.000 1.009 35 I CA -0.812 60.502 61.300 0.023 0.000 1.305 35 I CB 1.341 39.360 38.000 0.031 0.000 1.430 35 I HN -0.656 7.577 8.210 0.038 0.000 0.546 36 S N 2.008 117.716 115.700 0.013 0.000 2.578 36 S HA 0.126 4.603 4.470 0.010 0.000 0.283 36 S C 1.149 175.756 174.600 0.012 0.000 1.195 36 S CA -1.196 57.010 58.200 0.010 0.000 1.050 36 S CB 2.169 65.373 63.200 0.007 0.000 1.012 36 S HN -0.072 8.244 8.310 0.011 0.000 0.511 37 Q N 4.679 124.485 119.800 0.010 0.000 2.242 37 Q HA -0.427 3.920 4.340 0.012 0.000 0.211 37 Q C 1.128 177.134 176.000 0.010 0.000 0.992 37 Q CA 3.793 59.603 55.803 0.010 0.000 0.889 37 Q CB -0.482 28.261 28.738 0.008 0.000 0.913 37 Q HN 0.742 9.017 8.270 0.009 0.000 0.422 38 E N -3.833 116.372 120.200 0.008 0.000 2.072 38 E HA -0.222 4.277 4.350 0.007 -0.145 0.191 38 E C 2.467 179.073 176.600 0.009 0.000 0.985 38 E CA 2.972 59.376 56.400 0.008 0.000 0.801 38 E CB -0.762 28.941 29.700 0.005 0.000 0.750 38 E HN 0.306 8.644 8.360 0.008 0.027 0.452 39 D N 0.905 121.312 120.400 0.010 0.000 2.084 39 D HA -0.193 4.453 4.640 0.011 0.000 0.196 39 D C 2.020 178.331 176.300 0.018 0.000 0.985 39 D CA 2.824 56.831 54.000 0.013 0.000 0.826 39 D CB -0.268 40.539 40.800 0.012 0.000 0.978 39 D HN 0.090 8.358 8.370 0.010 0.107 0.456 40 M N -0.702 118.910 119.600 0.020 0.000 2.192 40 M HA -0.546 3.952 4.480 0.030 0.000 0.259 40 M C 1.200 177.512 176.300 0.021 0.000 1.071 40 M CA 4.010 59.324 55.300 0.024 0.000 1.082 40 M CB -0.033 32.580 32.600 0.022 0.000 1.373 40 M HN 0.057 8.358 8.290 0.018 0.000 0.408 41 N N -1.686 117.024 118.700 0.017 0.000 2.188 41 N HA -0.356 4.393 4.740 0.015 0.000 0.184 41 N C 1.788 177.308 175.510 0.016 0.000 1.018 41 N CA 2.442 55.501 53.050 0.015 0.000 0.858 41 N CB -0.373 38.121 38.487 0.011 0.000 0.989 41 N HN -0.393 7.873 8.380 0.015 0.123 0.426 42 K N 0.127 120.537 120.400 0.016 0.000 2.044 42 K HA -0.248 4.080 4.320 0.013 0.000 0.210 42 K C 1.050 177.663 176.600 0.021 0.000 1.049 42 K CA 2.144 58.441 56.287 0.016 0.000 0.927 42 K CB -0.548 31.961 32.500 0.015 0.000 0.713 42 K HN -0.159 7.977 8.250 0.015 0.123 0.443 43 V N -3.955 115.975 119.914 0.027 0.000 2.283 43 V HA -0.292 3.849 4.120 0.036 0.000 0.243 43 V C 2.201 178.312 176.094 0.028 0.000 1.039 43 V CA 3.640 65.961 62.300 0.034 0.000 1.016 43 V CB 0.004 31.855 31.823 0.046 0.000 0.650 43 V HN -0.680 7.526 8.190 0.027 0.000 0.449 44 R N -0.061 120.454 120.500 0.025 0.000 2.303 44 R HA -0.281 4.072 4.340 0.021 0.000 0.225 44 R C 1.050 177.360 176.300 0.017 0.000 1.114 44 R CA 1.368 57.480 56.100 0.020 0.000 1.007 44 R CB -0.947 29.364 30.300 0.018 0.000 0.861 44 R HN -0.097 8.188 8.270 0.026 0.000 0.471 45 D N -2.566 117.844 120.400 0.016 0.000 2.311 45 D HA -0.174 4.473 4.640 0.012 0.000 0.212 45 D C -0.444 175.864 176.300 0.013 0.000 0.972 45 D CA 1.460 55.468 54.000 0.014 0.000 0.887 45 D CB 0.389 41.197 40.800 0.013 0.000 0.915 45 D HN -0.433 7.748 8.370 0.019 0.200 0.497 46 E N -3.150 117.059 120.200 0.015 0.000 2.811 46 E HA -0.330 4.030 4.350 0.016 0.000 0.150 46 E C -0.845 175.762 176.600 0.013 0.000 1.823 46 E CA 1.128 57.536 56.400 0.014 0.000 0.661 46 E CB -2.293 27.414 29.700 0.012 0.000 1.086 46 E HN -0.108 8.105 8.360 0.018 0.158 0.354 47 N N -0.687 118.021 118.700 0.014 0.000 2.083 47 N HA -0.164 4.583 4.740 0.011 0.000 0.190 47 N C -0.043 175.474 175.510 0.012 0.000 1.047 47 N CA 2.357 55.414 53.050 0.013 0.000 0.845 47 N CB 0.853 39.348 38.487 0.014 0.000 1.025 47 N HN 0.321 8.711 8.380 0.016 0.000 0.428 48 D N -5.025 115.382 120.400 0.012 0.000 4.243 48 D HA 0.132 4.778 4.640 0.010 0.000 0.333 48 D C -1.510 174.797 176.300 0.011 0.000 1.611 48 D CA -0.439 53.568 54.000 0.011 0.000 0.979 48 D CB 1.266 42.073 40.800 0.012 0.000 1.457 48 D HN -0.665 7.713 8.370 0.014 0.000 0.646 49 T N -1.301 113.259 114.554 0.011 0.000 2.640 49 T HA -0.137 4.217 4.350 0.007 0.000 0.316 49 T C 1.575 176.279 174.700 0.007 0.000 1.036 49 T CA 0.442 62.548 62.100 0.009 0.000 1.009 49 T CB 0.801 69.676 68.868 0.012 0.000 1.017 49 T HN -0.302 7.945 8.240 0.012 0.000 0.530 50 V N 0.314 120.229 119.914 0.001 0.000 2.453 50 V HA -0.431 3.684 4.120 -0.008 0.000 0.252 50 V C 1.626 177.712 176.094 -0.015 0.000 1.068 50 V CA 4.401 66.694 62.300 -0.011 0.000 1.070 50 V CB -0.259 31.547 31.823 -0.028 0.000 0.664 50 V HN 0.494 8.684 8.190 0.001 0.000 0.461 51 M N -1.798 117.800 119.600 -0.004 0.000 2.106 51 M HA -0.420 4.033 4.480 -0.045 0.000 0.259 51 M C 2.081 178.376 176.300 -0.009 0.000 1.068 51 M CA 3.969 59.263 55.300 -0.010 0.000 1.100 51 M CB -0.908 31.708 32.600 0.028 0.000 1.351 51 M HN -0.378 7.893 8.290 0.008 0.023 0.404 52 D N -1.139 119.265 120.400 0.007 0.000 2.162 52 D HA -0.140 4.507 4.640 0.012 0.000 0.205 52 D C 2.261 178.574 176.300 0.022 0.000 0.964 52 D CA 2.921 56.929 54.000 0.013 0.000 0.847 52 D CB 0.197 41.005 40.800 0.015 0.000 0.988 52 D HN -0.303 7.976 8.370 0.009 0.096 0.480 53 K N -0.662 119.752 120.400 0.023 0.000 2.103 53 K HA -0.323 4.021 4.320 0.040 0.000 0.207 53 K C 2.661 179.302 176.600 0.069 0.000 1.048 53 K CA 3.243 59.553 56.287 0.038 0.000 0.930 53 K CB -0.094 32.424 32.500 0.030 0.000 0.716 53 K HN -0.466 7.793 8.250 0.015 0.000 0.444 54 A N -1.331 121.525 122.820 0.060 0.000 1.898 54 A HA -0.096 4.369 4.320 0.241 0.000 0.214 54 A C 1.436 179.115 177.584 0.158 0.000 1.183 54 A CA 2.739 54.858 52.037 0.137 0.000 0.622 54 A CB -0.720 18.287 19.000 0.011 0.000 0.824 54 A HN 0.659 8.702 8.150 0.021 0.119 0.444 55 R N -0.795 119.743 120.500 0.063 0.000 2.103 55 R HA -0.372 3.990 4.340 0.035 0.000 0.242 55 R C 2.414 178.737 176.300 0.039 0.000 1.142 55 R CA 3.527 59.650 56.100 0.037 0.000 0.960 55 R CB 0.039 30.343 30.300 0.007 0.000 0.858 55 R HN -0.496 7.790 8.270 0.027 0.000 0.439 56 V N -2.912 117.028 119.914 0.044 0.000 2.346 56 V HA -0.246 3.883 4.120 0.016 0.000 0.244 56 V C 1.223 177.343 176.094 0.045 0.000 1.037 56 V CA 3.331 65.651 62.300 0.033 0.000 1.029 56 V CB -0.384 31.458 31.823 0.031 0.000 0.663 56 V HN -0.355 7.859 8.190 0.048 0.004 0.454 57 L N 0.393 121.670 121.223 0.090 0.000 1.990 57 L HA -0.335 4.065 4.340 0.099 0.000 0.213 57 L C 1.792 178.707 176.870 0.074 0.000 1.072 57 L CA 3.128 58.043 54.840 0.124 0.000 0.755 57 L CB -0.580 41.610 42.059 0.219 0.000 0.889 57 L HN -0.514 7.778 8.230 0.103 0.000 0.432 58 I N -2.656 117.948 120.570 0.057 0.000 2.394 58 I HA -0.527 3.384 4.170 -0.433 0.000 0.251 58 I C 0.873 176.866 176.117 -0.207 0.000 1.136 58 I CA 3.447 64.626 61.300 -0.201 0.000 1.425 58 I CB -0.390 37.497 38.000 -0.189 0.000 1.079 58 I HN 0.393 8.600 8.210 0.175 0.108 0.425 59 D N 0.842 121.188 120.400 -0.090 0.000 2.084 59 D HA -0.264 4.313 4.640 -0.106 0.000 0.196 59 D C 2.333 178.583 176.300 -0.083 0.000 0.985 59 D CA 3.651 57.601 54.000 -0.084 0.000 0.826 59 D CB 0.372 41.148 40.800 -0.040 0.000 0.978 59 D HN -0.743 7.491 8.370 -0.030 0.119 0.456 60 L N -0.704 120.489 121.223 -0.050 0.000 2.013 60 L HA -0.461 3.861 4.340 -0.030 0.000 0.212 60 L C 2.489 179.322 176.870 -0.061 0.000 1.073 60 L CA 3.204 58.023 54.840 -0.036 0.000 0.753 60 L CB -0.296 41.761 42.059 -0.002 0.000 0.890 60 L HN 0.319 8.427 8.230 -0.027 0.106 0.432 61 V N -1.493 118.365 119.914 -0.094 0.000 2.231 61 V HA -0.501 3.583 4.120 -0.060 0.000 0.250 61 V C 2.806 178.805 176.094 -0.158 0.000 1.058 61 V CA 4.276 66.497 62.300 -0.133 0.000 1.022 61 V CB -0.444 31.208 31.823 -0.285 0.000 0.640 61 V HN -0.624 7.512 8.190 -0.091 0.000 0.445 62 T N 0.587 115.015 114.554 -0.209 0.000 2.849 62 T HA -0.392 3.852 4.350 -0.178 0.000 0.270 62 T C 2.176 176.813 174.700 -0.106 0.000 1.066 62 T CA 4.155 66.153 62.100 -0.170 0.000 1.130 62 T CB -0.349 68.414 68.868 -0.176 0.000 0.864 62 T HN -0.655 7.431 8.240 -0.258 0.000 0.481 63 G N 0.839 109.588 108.800 -0.085 0.000 2.422 63 G HA2 -0.222 3.707 3.960 -0.052 0.000 0.218 63 G HA3 -0.222 3.726 3.960 -0.046 -0.015 0.218 63 G C 0.299 175.171 174.900 -0.047 0.000 1.146 63 G CA 0.916 45.983 45.100 -0.056 0.000 0.769 63 G HN -0.230 7.857 8.290 -0.094 0.147 0.547 64 K N 0.678 121.050 120.400 -0.047 0.000 2.706 64 K HA -0.052 4.252 4.320 -0.026 0.000 0.217 64 K C -0.055 176.521 176.600 -0.040 0.000 1.019 64 K CA -1.069 55.197 56.287 -0.034 0.000 1.181 64 K CB -1.541 30.944 32.500 -0.024 0.000 0.940 64 K HN -0.518 7.605 8.250 -0.055 0.094 0.491 65 G N -0.864 107.907 108.800 -0.049 0.000 2.829 65 G HA2 -0.257 3.674 3.960 -0.049 0.000 0.628 65 G HA3 -0.257 3.679 3.960 -0.039 0.000 0.628 65 G C -1.554 173.308 174.900 -0.063 0.000 1.412 65 G CA -0.664 44.407 45.100 -0.049 0.000 0.864 65 G HN -0.751 7.357 8.290 -0.052 0.152 0.544 66 P HA -0.057 4.308 4.420 -0.091 0.000 0.236 66 P C 0.581 177.846 177.300 -0.059 0.000 1.177 66 P CA 0.842 63.901 63.100 -0.069 0.000 0.773 66 P CB 0.190 31.856 31.700 -0.057 0.000 0.878 67 K N -1.921 118.451 120.400 -0.046 0.000 2.211 67 K HA -0.286 4.013 4.320 -0.036 0.000 0.204 67 K C 1.871 178.447 176.600 -0.041 0.000 1.047 67 K CA 2.459 58.724 56.287 -0.037 0.000 0.935 67 K CB -1.261 31.223 32.500 -0.027 0.000 0.728 67 K HN 0.292 8.456 8.250 -0.043 0.061 0.452 68 S N -1.618 114.054 115.700 -0.046 0.000 2.395 68 S HA -0.130 4.323 4.470 -0.028 0.000 0.225 68 S C 1.421 175.996 174.600 -0.042 0.000 1.027 68 S CA 2.845 61.022 58.200 -0.039 0.000 0.965 68 S CB -0.074 63.105 63.200 -0.036 0.000 0.812 68 S HN -0.689 7.563 8.310 -0.053 0.027 0.482 69 C N 1.136 120.390 119.300 -0.078 0.000 2.375 69 C HA -0.522 3.864 4.460 -0.124 0.000 0.274 69 C C 1.534 176.510 174.990 -0.024 0.000 1.190 69 C CA 3.461 62.430 59.018 -0.081 0.000 1.775 69 C CB -0.940 26.733 27.740 -0.110 0.000 2.067 69 C HN -0.168 7.907 8.230 -0.091 0.101 0.463 70 C N 1.533 120.800 119.300 -0.054 0.000 2.393 70 C HA -0.475 3.945 4.460 -0.066 0.000 0.276 70 C C 2.170 177.082 174.990 -0.131 0.000 1.215 70 C CA 4.638 63.612 59.018 -0.073 0.000 1.743 70 C CB -1.074 26.628 27.740 -0.064 0.000 2.044 70 C HN -0.210 7.982 8.230 -0.057 0.004 0.464 71 K N -1.678 118.612 120.400 -0.183 0.000 2.362 71 K HA -0.250 3.771 4.320 -0.498 0.000 0.200 71 K C 2.394 178.556 176.600 -0.730 0.000 1.046 71 K CA 2.582 58.583 56.287 -0.478 0.000 0.952 71 K CB -0.726 31.575 32.500 -0.331 0.000 0.753 71 K HN -0.717 7.463 8.250 -0.117 0.000 0.466 72 F N 2.365 122.071 119.950 -0.407 0.000 2.118 72 F HA -0.269 4.107 4.527 -0.253 0.000 0.293 72 F C 0.878 176.560 175.800 -0.196 0.000 1.102 72 F CA 3.902 61.735 58.000 -0.278 0.000 1.247 72 F CB 0.493 39.368 39.000 -0.208 0.000 1.017 72 F HN -0.056 8.059 8.300 -0.024 0.170 0.475 73 I N -1.167 119.449 120.570 0.077 0.000 2.286 73 I HA -0.675 3.542 4.170 0.079 0.000 0.248 73 I C 1.969 178.041 176.117 -0.076 0.000 1.115 73 I CA 4.236 65.551 61.300 0.026 0.000 1.392 73 I CB -0.425 37.596 38.000 0.035 0.000 1.065 73 I HN 0.373 8.664 8.210 0.136 0.000 0.418 74 K N -0.780 119.543 120.400 -0.128 0.000 2.025 74 K HA -0.348 3.929 4.320 -0.072 0.000 0.207 74 K C 2.408 179.046 176.600 0.063 0.000 1.049 74 K CA 3.625 59.874 56.287 -0.063 0.000 0.933 74 K CB -0.136 32.330 32.500 -0.057 0.000 0.714 74 K HN -0.639 7.495 8.250 -0.173 0.012 0.438 75 H N -0.796 118.211 119.070 -0.105 0.000 2.321 75 H HA -0.188 4.322 4.556 -0.077 0.000 0.300 75 H C 2.450 177.692 175.328 -0.145 0.000 1.087 75 H CA 1.020 56.996 56.048 -0.119 0.000 1.319 75 H CB -0.316 29.360 29.762 -0.143 0.000 1.379 75 H HN -0.566 7.536 8.280 -0.297 0.000 0.501 76 L N -0.387 120.763 121.223 -0.121 0.000 2.127 76 L HA -0.351 3.920 4.340 -0.116 0.000 0.211 76 L C 1.386 178.248 176.870 -0.013 0.000 1.089 76 L CA 3.021 57.780 54.840 -0.134 0.000 0.757 76 L CB -0.790 41.115 42.059 -0.257 0.000 0.899 76 L HN 0.262 8.341 8.230 -0.252 0.000 0.434 77 C N -2.521 116.790 119.300 0.018 0.000 2.436 77 C HA -0.330 4.177 4.460 0.079 0.000 0.277 77 C C 1.485 176.507 174.990 0.054 0.000 1.241 77 C CA 3.787 62.845 59.018 0.067 0.000 1.721 77 C CB -0.883 26.928 27.740 0.119 0.000 2.043 77 C HN -0.444 7.670 8.230 -0.002 0.114 0.472 78 E N -2.426 117.801 120.200 0.045 0.000 2.347 78 E HA -0.225 4.145 4.350 0.033 0.000 0.196 78 E C 1.504 178.111 176.600 0.011 0.000 1.008 78 E CA 2.093 58.510 56.400 0.029 0.000 0.852 78 E CB -0.277 29.436 29.700 0.021 0.000 0.783 78 E HN -0.695 7.696 8.360 0.051 0.000 0.505 79 E N -1.712 118.491 120.200 0.006 0.000 2.216 79 E HA 0.020 4.365 4.350 -0.008 0.000 0.192 79 E C -0.357 176.246 176.600 0.004 0.000 0.973 79 E CA 1.015 57.414 56.400 -0.003 0.000 0.851 79 E CB 1.201 30.893 29.700 -0.013 0.000 0.804 79 E HN -0.556 7.651 8.360 0.010 0.159 0.477 80 D N -1.886 118.523 120.400 0.014 0.000 2.319 80 D HA 0.368 5.015 4.640 0.011 0.000 0.237 80 D C -1.829 174.490 176.300 0.032 0.000 1.353 80 D CA -2.715 51.296 54.000 0.019 0.000 0.992 80 D CB 1.780 42.592 40.800 0.019 0.000 1.368 80 D HN -0.064 8.123 8.370 0.019 0.195 0.564 81 P HA 0.100 4.547 4.420 0.045 0.000 0.240 81 P C -0.308 177.009 177.300 0.028 0.000 1.190 81 P CA 0.883 64.002 63.100 0.032 0.000 0.781 81 P CB 1.004 32.717 31.700 0.021 0.000 0.931 82 Q N -2.055 117.759 119.800 0.023 0.000 1.969 82 Q HA -0.214 4.136 4.340 0.017 0.000 0.198 82 Q C 3.192 179.211 176.000 0.031 0.000 0.978 82 Q CA 2.527 58.342 55.803 0.020 0.000 0.830 82 Q CB 0.220 28.965 28.738 0.011 0.000 0.896 82 Q HN -0.522 7.839 8.270 0.019 -0.079 0.431 83 L N 0.116 121.361 121.223 0.036 0.000 2.027 83 L HA -0.181 4.188 4.340 0.049 0.000 0.206 83 L C 1.108 178.029 176.870 0.085 0.000 1.074 83 L CA 2.696 57.569 54.840 0.055 0.000 0.745 83 L CB -0.201 41.887 42.059 0.048 0.000 0.898 83 L HN 0.035 8.661 8.230 0.027 -0.381 0.433 84 A N -3.005 119.869 122.820 0.090 0.000 2.194 84 A HA -0.386 4.014 4.320 0.135 0.000 0.220 84 A C 1.216 178.856 177.584 0.094 0.000 1.162 84 A CA 2.361 54.462 52.037 0.107 0.000 0.674 84 A CB -1.385 17.674 19.000 0.098 0.000 0.789 84 A HN -0.380 7.815 8.150 0.074 0.000 0.470 85 S N -2.862 112.877 115.700 0.066 0.000 2.387 85 S HA -0.260 4.231 4.470 0.035 0.000 0.230 85 S C 1.914 176.547 174.600 0.055 0.000 1.035 85 S CA 2.920 61.148 58.200 0.047 0.000 1.014 85 S CB -0.206 63.013 63.200 0.031 0.000 0.836 85 S HN -0.575 7.564 8.310 0.059 0.207 0.466 86 K N -0.814 119.628 120.400 0.069 0.000 2.166 86 K HA 0.022 4.377 4.320 0.057 0.000 0.201 86 K C 0.902 177.555 176.600 0.088 0.000 1.052 86 K CA 1.367 57.697 56.287 0.072 0.000 0.969 86 K CB 0.488 33.032 32.500 0.074 0.000 0.761 86 K HN -0.055 8.119 8.250 0.075 0.121 0.459 87 M N -2.606 117.062 119.600 0.112 0.000 2.530 87 M HA 0.081 4.625 4.480 0.107 0.000 0.231 87 M C 0.769 177.149 176.300 0.134 0.000 1.180 87 M CA 0.431 55.806 55.300 0.124 0.000 0.985 87 M CB 0.328 33.026 32.600 0.164 0.000 1.623 87 M HN -0.894 7.379 8.290 0.117 0.087 0.475 88 G N -0.408 108.479 108.800 0.145 0.000 4.486 88 G HA2 0.235 4.400 3.960 0.341 0.000 0.306 88 G HA3 0.235 4.344 3.960 0.201 -0.028 0.306 88 G C 0.343 175.388 174.900 0.241 0.000 1.331 88 G CA -1.051 44.196 45.100 0.244 0.000 1.113 88 G HN -0.733 7.517 8.290 0.113 0.107 0.594 89 L N -3.350 117.979 121.223 0.177 0.000 2.151 89 L HA -0.302 4.089 4.340 0.085 0.000 0.219 89 L C 0.522 177.484 176.870 0.153 0.000 1.083 89 L CA 1.725 56.640 54.840 0.126 0.000 0.782 89 L CB -1.469 40.644 42.059 0.091 0.000 0.891 89 L HN -0.077 8.172 8.230 0.145 0.068 0.439 90 H N 0.000 119.080 119.070 0.017 0.000 2.539 90 H HA 0.000 4.563 4.556 0.012 0.000 0.296 90 H CA 0.000 56.057 56.048 0.014 0.000 1.023 90 H CB 0.000 29.770 29.762 0.014 0.000 1.292 90 H HN 0.000 8.554 8.280 0.507 0.031 0.496