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 2k1e_1_C DATA FIRST_RESID 1 DATA SEQUENCE SADHEREAQK AEEELQKVLE EASKKAVEAE RGAPGAALIS YPDAIWWSVE DATA SEQUENCE TATTVGYGDR YPVTEEGRKV AEQVMKAGIE VFALVTAALA TDFVRREEER DATA SEQUENCE RGH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 4.493 4.470 0.038 0.000 0.327 1 S C 0.000 174.631 174.600 0.052 0.000 1.055 1 S CA 0.000 58.222 58.200 0.036 0.000 1.107 1 S CB 0.000 63.218 63.200 0.031 0.000 0.593 2 A N 0.838 123.718 122.820 0.099 0.000 2.239 2 A HA 0.398 4.750 4.320 0.053 0.000 0.303 2 A C -0.331 177.341 177.584 0.147 0.000 1.114 2 A CA -1.528 50.577 52.037 0.112 0.000 0.871 2 A CB 1.123 20.198 19.000 0.125 0.000 1.201 2 A HN 0.679 9.366 8.150 0.124 -0.463 0.506 3 D N -0.676 119.782 120.400 0.097 0.000 2.092 3 D HA -0.312 4.363 4.640 0.057 0.000 0.193 3 D C 1.857 178.247 176.300 0.151 0.000 0.994 3 D CA 3.718 57.766 54.000 0.080 0.000 0.828 3 D CB -0.367 40.449 40.800 0.026 0.000 0.963 3 D HN 0.423 8.812 8.370 0.031 0.000 0.450 4 H N -5.004 114.064 119.070 -0.005 0.000 2.521 4 H HA -0.101 4.454 4.556 -0.002 0.000 0.286 4 H C 2.231 177.560 175.328 0.002 0.000 1.034 4 H CA 1.804 57.851 56.048 -0.002 0.000 1.278 4 H CB -0.412 29.346 29.762 -0.006 0.000 1.386 4 H HN 0.232 8.653 8.280 0.234 0.000 0.567 5 E N 0.639 120.876 120.200 0.061 0.000 2.122 5 E HA -0.158 4.051 4.350 -0.235 0.000 0.190 5 E C 1.889 178.478 176.600 -0.017 0.000 0.977 5 E CA 2.881 59.222 56.400 -0.098 0.000 0.820 5 E CB 0.149 29.827 29.700 -0.038 0.000 0.770 5 E HN -0.400 7.961 8.360 0.303 0.181 0.462 6 R N -1.378 119.141 120.500 0.031 0.000 2.120 6 R HA -0.172 4.174 4.340 0.010 0.000 0.234 6 R C 2.767 179.073 176.300 0.010 0.000 1.123 6 R CA 1.681 57.793 56.100 0.020 0.000 0.975 6 R CB -0.588 29.728 30.300 0.027 0.000 0.866 6 R HN 0.128 8.440 8.270 0.070 0.000 0.446 7 E N -0.850 119.360 120.200 0.016 0.000 2.110 7 E HA -0.219 4.134 4.350 0.006 0.000 0.193 7 E C 1.613 178.208 176.600 -0.009 0.000 0.988 7 E CA 2.784 59.189 56.400 0.008 0.000 0.804 7 E CB -0.519 29.195 29.700 0.023 0.000 0.745 7 E HN -0.412 7.961 8.360 0.035 0.007 0.458 8 A N -0.549 122.258 122.820 -0.021 0.000 1.897 8 A HA -0.281 4.027 4.320 -0.020 0.000 0.215 8 A C 2.069 179.644 177.584 -0.015 0.000 1.181 8 A CA 2.999 55.022 52.037 -0.024 0.000 0.620 8 A CB -0.399 18.574 19.000 -0.044 0.000 0.821 8 A HN -0.571 7.436 8.150 -0.029 0.125 0.443 9 Q N -1.650 118.143 119.800 -0.012 0.000 2.167 9 Q HA -0.326 4.183 4.340 0.004 -0.167 0.202 9 Q C 2.510 178.503 176.000 -0.011 0.000 0.970 9 Q CA 2.577 58.377 55.803 -0.004 0.000 0.855 9 Q CB 0.053 28.791 28.738 -0.001 0.000 0.911 9 Q HN -0.002 8.259 8.270 -0.015 0.000 0.438 10 K N -0.687 119.705 120.400 -0.013 0.000 2.103 10 K HA -0.325 3.987 4.320 -0.014 0.000 0.207 10 K C 1.433 178.013 176.600 -0.034 0.000 1.048 10 K CA 2.902 59.179 56.287 -0.018 0.000 0.930 10 K CB -0.062 32.431 32.500 -0.012 0.000 0.716 10 K HN -0.051 8.194 8.250 -0.010 0.000 0.444 11 A N -1.712 121.080 122.820 -0.046 0.000 1.929 11 A HA -0.135 4.139 4.320 -0.076 0.000 0.216 11 A C 2.098 179.611 177.584 -0.119 0.000 1.176 11 A CA 2.609 54.597 52.037 -0.080 0.000 0.628 11 A CB -0.527 18.421 19.000 -0.087 0.000 0.816 11 A HN -0.681 7.325 8.150 -0.036 0.122 0.444 12 E N -1.325 118.822 120.200 -0.089 0.000 2.077 12 E HA -0.400 3.838 4.350 -0.187 0.000 0.193 12 E C 2.667 179.224 176.600 -0.072 0.000 0.989 12 E CA 3.181 59.529 56.400 -0.086 0.000 0.800 12 E CB -0.173 29.535 29.700 0.014 0.000 0.746 12 E HN -0.432 7.820 8.360 -0.051 0.078 0.452 13 E N -3.685 116.488 120.200 -0.044 0.000 2.347 13 E HA -0.184 4.153 4.350 -0.022 0.000 0.196 13 E C 2.204 178.780 176.600 -0.041 0.000 1.008 13 E CA 1.824 58.206 56.400 -0.031 0.000 0.852 13 E CB -0.512 29.178 29.700 -0.016 0.000 0.783 13 E HN -0.527 7.812 8.360 -0.036 0.000 0.505 14 E N 0.022 120.184 120.200 -0.063 0.000 2.107 14 E HA -0.178 4.147 4.350 -0.042 0.000 0.191 14 E C 2.550 179.104 176.600 -0.077 0.000 0.982 14 E CA 2.046 58.408 56.400 -0.063 0.000 0.809 14 E CB -0.310 29.347 29.700 -0.073 0.000 0.756 14 E HN -0.550 7.586 8.360 -0.077 0.177 0.459 15 L N 0.676 121.826 121.223 -0.122 0.000 2.083 15 L HA -0.344 3.916 4.340 -0.132 0.000 0.209 15 L C 1.400 178.224 176.870 -0.076 0.000 1.083 15 L CA 3.031 57.788 54.840 -0.140 0.000 0.752 15 L CB -0.173 41.734 42.059 -0.252 0.000 0.899 15 L HN -0.600 7.452 8.230 -0.148 0.090 0.433 16 Q N -3.590 116.180 119.800 -0.051 0.000 2.291 16 Q HA -0.369 3.960 4.340 -0.019 0.000 0.206 16 Q C 2.319 178.317 176.000 -0.002 0.000 0.976 16 Q CA 2.964 58.755 55.803 -0.020 0.000 0.875 16 Q CB -0.424 28.309 28.738 -0.007 0.000 0.927 16 Q HN -0.438 7.797 8.270 -0.058 0.000 0.450 17 K N -0.788 119.607 120.400 -0.008 0.000 2.305 17 K HA -0.157 4.175 4.320 0.020 0.000 0.199 17 K C 1.912 178.520 176.600 0.013 0.000 1.047 17 K CA 2.172 58.463 56.287 0.007 0.000 0.976 17 K CB 0.018 32.517 32.500 -0.002 0.000 0.765 17 K HN -0.587 7.496 8.250 -0.024 0.153 0.474 18 V N 0.244 120.157 119.914 -0.001 0.000 2.488 18 V HA -0.406 3.724 4.120 0.018 0.000 0.246 18 V C 1.314 177.425 176.094 0.027 0.000 1.046 18 V CA 3.537 65.841 62.300 0.007 0.000 1.053 18 V CB 0.152 31.964 31.823 -0.017 0.000 0.679 18 V HN -0.404 7.619 8.190 -0.020 0.156 0.458 19 L N -1.477 119.756 121.223 0.017 0.000 2.131 19 L HA -0.378 3.975 4.340 0.021 0.000 0.210 19 L C 2.296 179.216 176.870 0.084 0.000 1.092 19 L CA 3.210 58.069 54.840 0.031 0.000 0.759 19 L CB -1.262 40.802 42.059 0.008 0.000 0.903 19 L HN -0.535 7.695 8.230 -0.001 0.000 0.435 20 E N -0.818 119.434 120.200 0.087 0.000 2.031 20 E HA -0.351 4.094 4.350 0.158 0.000 0.193 20 E C 2.981 179.668 176.600 0.144 0.000 0.994 20 E CA 3.083 59.558 56.400 0.125 0.000 0.800 20 E CB -0.886 28.872 29.700 0.096 0.000 0.752 20 E HN -0.557 7.828 8.360 0.062 0.012 0.447 21 E N -0.756 119.509 120.200 0.107 0.000 2.077 21 E HA -0.292 4.121 4.350 0.105 0.000 0.193 21 E C 2.017 178.703 176.600 0.144 0.000 0.989 21 E CA 2.888 59.352 56.400 0.107 0.000 0.800 21 E CB -0.597 29.148 29.700 0.075 0.000 0.746 21 E HN -0.626 7.707 8.360 0.081 0.076 0.452 22 A N 0.194 123.106 122.820 0.154 0.000 1.908 22 A HA -0.369 4.090 4.320 0.233 0.000 0.218 22 A C 2.066 179.835 177.584 0.310 0.000 1.181 22 A CA 3.558 55.730 52.037 0.226 0.000 0.627 22 A CB -0.708 18.395 19.000 0.172 0.000 0.818 22 A HN 0.618 8.732 8.150 0.118 0.106 0.445 23 S N -2.231 113.631 115.700 0.270 0.000 2.399 23 S HA -0.260 4.396 4.470 0.309 0.000 0.231 23 S C 1.701 176.513 174.600 0.353 0.000 1.022 23 S CA 3.420 61.790 58.200 0.283 0.000 0.983 23 S CB -0.295 63.021 63.200 0.193 0.000 0.803 23 S HN 0.143 8.583 8.310 0.218 0.000 0.480 24 K N 2.154 122.752 120.400 0.329 0.000 2.044 24 K HA -0.176 4.359 4.320 0.358 0.000 0.204 24 K C 2.169 178.865 176.600 0.161 0.000 1.045 24 K CA 2.749 59.192 56.287 0.260 0.000 0.951 24 K CB -0.042 32.539 32.500 0.135 0.000 0.738 24 K HN -0.853 7.431 8.250 0.269 0.128 0.443 25 K N -1.244 119.238 120.400 0.137 0.000 2.152 25 K HA -0.232 4.128 4.320 0.067 0.000 0.206 25 K C 2.373 179.012 176.600 0.065 0.000 1.048 25 K CA 2.411 58.755 56.287 0.095 0.000 0.933 25 K CB -0.695 31.869 32.500 0.105 0.000 0.721 25 K HN 0.025 8.368 8.250 0.155 0.000 0.447 26 A N -1.910 120.959 122.820 0.082 0.000 1.883 26 A HA -0.188 4.004 4.320 -0.213 0.000 0.217 26 A C 0.915 178.433 177.584 -0.109 0.000 1.186 26 A CA 3.127 55.109 52.037 -0.092 0.000 0.624 26 A CB -0.567 18.381 19.000 -0.085 0.000 0.822 26 A HN -0.098 8.147 8.150 0.173 0.010 0.444 27 V N -6.268 113.651 119.914 0.010 0.000 2.548 27 V HA -0.271 3.818 4.120 -0.052 0.000 0.249 27 V C 1.552 177.639 176.094 -0.013 0.000 1.055 27 V CA 2.448 64.752 62.300 0.007 0.000 1.065 27 V CB -0.556 31.328 31.823 0.101 0.000 0.681 27 V HN -0.740 7.509 8.190 0.099 0.000 0.462 28 E N 1.664 121.866 120.200 0.004 0.000 2.072 28 E HA -0.234 4.112 4.350 -0.006 0.000 0.190 28 E C 1.906 178.492 176.600 -0.023 0.000 0.982 28 E CA 2.664 59.062 56.400 -0.005 0.000 0.803 28 E CB -0.035 29.670 29.700 0.009 0.000 0.755 28 E HN -0.577 7.800 8.360 0.027 0.000 0.453 29 A N -2.049 120.749 122.820 -0.037 0.000 2.840 29 A HA -0.004 4.299 4.320 -0.029 0.000 0.269 29 A C -1.975 175.553 177.584 -0.094 0.000 1.439 29 A CA -0.066 51.942 52.037 -0.048 0.000 1.083 29 A CB -1.761 17.218 19.000 -0.035 0.000 1.019 29 A HN 0.219 8.165 8.150 -0.033 0.185 0.607 30 E N -2.969 117.177 120.200 -0.090 0.000 2.330 30 E HA 0.052 4.342 4.350 -0.101 0.000 0.204 30 E C -0.110 176.444 176.600 -0.077 0.000 1.024 30 E CA 0.950 57.284 56.400 -0.110 0.000 1.545 30 E CB 1.779 31.370 29.700 -0.181 0.000 3.224 30 E HN -0.281 7.929 8.360 -0.064 0.112 1.075 31 R N 1.036 121.502 120.500 -0.058 0.000 2.853 31 R HA -0.121 4.192 4.340 -0.045 0.000 0.238 31 R C 0.271 176.553 176.300 -0.031 0.000 1.538 31 R CA 0.473 56.548 56.100 -0.041 0.000 1.166 31 R CB -2.305 27.979 30.300 -0.028 0.000 1.201 31 R HN -0.414 7.823 8.270 -0.056 0.000 0.606 32 G N 0.967 109.748 108.800 -0.032 0.000 2.870 32 G HA2 -0.148 3.800 3.960 -0.020 0.000 0.216 32 G HA3 -0.148 3.801 3.960 -0.019 0.000 0.216 32 G C -1.000 173.887 174.900 -0.022 0.000 0.973 32 G CA -0.103 44.984 45.100 -0.022 0.000 0.807 32 G HN -0.023 8.212 8.290 -0.039 0.031 0.573 33 A N 2.281 125.083 122.820 -0.031 0.000 2.371 33 A HA 0.361 4.843 4.320 -0.016 -0.172 0.257 33 A C -2.161 175.411 177.584 -0.019 0.000 1.089 33 A CA -2.413 49.608 52.037 -0.026 0.000 0.794 33 A CB 0.013 18.988 19.000 -0.042 0.000 1.029 33 A HN -0.047 7.969 8.150 -0.042 0.108 0.488 34 P HA -0.000 4.417 4.420 -0.004 0.000 0.252 34 P C -0.642 176.660 177.300 0.004 0.000 1.727 34 P CA -0.001 63.099 63.100 0.000 0.000 1.134 34 P CB -1.827 29.878 31.700 0.009 0.000 1.876 35 G N 3.853 112.647 108.800 -0.010 0.000 2.181 35 G HA2 -0.314 3.637 3.960 -0.015 0.000 0.152 35 G HA3 -0.314 3.653 3.960 0.012 0.000 0.152 35 G C -0.829 174.044 174.900 -0.044 0.000 1.026 35 G CA -0.396 44.698 45.100 -0.010 0.000 0.699 35 G HN -0.236 8.042 8.290 -0.019 0.000 0.497 36 A N -1.325 121.456 122.820 -0.065 0.000 2.555 36 A HA -0.240 4.106 4.320 -0.135 -0.107 0.233 36 A C -0.846 176.652 177.584 -0.145 0.000 1.060 36 A CA 0.731 52.702 52.037 -0.111 0.000 0.759 36 A CB 0.757 19.701 19.000 -0.092 0.000 0.995 36 A HN -0.593 7.528 8.150 -0.049 0.000 0.506 37 A N 3.278 125.966 122.820 -0.220 0.000 1.917 37 A HA 0.196 4.417 4.320 -0.165 0.000 0.200 37 A C -1.002 176.453 177.584 -0.215 0.000 1.671 37 A CA 0.134 52.033 52.037 -0.230 0.000 1.034 37 A CB 1.737 20.524 19.000 -0.356 0.000 1.057 37 A HN 1.171 9.691 8.150 -0.267 -0.530 0.507 38 L N 2.666 123.721 121.223 -0.279 0.000 2.369 38 L HA -0.004 4.201 4.340 -0.226 0.000 0.279 38 L C -1.103 175.657 176.870 -0.183 0.000 1.108 38 L CA 0.419 55.094 54.840 -0.274 0.000 0.852 38 L CB 0.162 41.939 42.059 -0.469 0.000 1.169 38 L HN -0.356 8.087 8.230 -0.334 -0.413 0.452 39 I N -1.981 118.516 120.570 -0.121 0.000 3.095 39 I HA 0.395 4.522 4.170 -0.072 0.000 0.310 39 I C -1.666 174.421 176.117 -0.049 0.000 1.196 39 I CA -2.006 59.249 61.300 -0.076 0.000 0.985 39 I CB 3.495 41.458 38.000 -0.063 0.000 1.250 39 I HN -0.422 7.723 8.210 -0.109 0.000 0.446 40 S N -0.414 115.277 115.700 -0.015 0.000 3.027 40 S HA -0.243 4.247 4.470 0.033 0.000 0.857 40 S C 0.267 174.887 174.600 0.035 0.000 0.980 40 S CA -0.375 57.831 58.200 0.010 0.000 1.337 40 S CB 1.429 64.618 63.200 -0.018 0.000 0.952 40 S HN 0.079 8.383 8.310 -0.009 0.000 0.241 41 Y N 6.194 126.486 120.300 -0.012 0.000 2.163 41 Y HA -0.104 4.457 4.550 0.019 0.000 0.288 41 Y C -0.663 175.246 175.900 0.014 0.000 1.136 41 Y CA 4.109 62.213 58.100 0.008 0.000 1.147 41 Y CB -1.056 37.409 38.460 0.008 0.000 0.987 41 Y HN 0.383 8.774 8.280 0.186 0.000 0.509 42 P HA -0.048 4.187 4.420 -0.307 0.000 0.233 42 P C -1.095 176.064 177.300 -0.236 0.000 1.167 42 P CA 1.881 64.853 63.100 -0.213 0.000 0.770 42 P CB -0.940 30.692 31.700 -0.114 0.000 0.837 43 D N -2.885 117.421 120.400 -0.157 0.000 2.392 43 D HA -0.048 4.520 4.640 -0.120 0.000 0.206 43 D C 1.318 177.635 176.300 0.028 0.000 1.046 43 D CA 0.308 54.260 54.000 -0.080 0.000 0.865 43 D CB -0.304 40.462 40.800 -0.057 0.000 0.969 43 D HN -0.640 7.619 8.370 -0.124 0.036 0.509 44 A N 0.557 123.346 122.820 -0.051 0.000 1.940 44 A HA -0.257 4.120 4.320 0.095 0.000 0.219 44 A C 1.668 179.329 177.584 0.128 0.000 1.176 44 A CA 2.920 54.972 52.037 0.025 0.000 0.631 44 A CB -0.672 18.297 19.000 -0.052 0.000 0.814 44 A HN -0.316 7.672 8.150 -0.125 0.087 0.446 45 I N -2.930 117.615 120.570 -0.042 0.000 2.493 45 I HA -0.295 3.930 4.170 0.091 0.000 0.254 45 I C 0.193 176.508 176.117 0.331 0.000 1.160 45 I CA 1.661 63.011 61.300 0.083 0.000 1.445 45 I CB -0.040 37.938 38.000 -0.038 0.000 1.086 45 I HN -0.761 7.283 8.210 -0.257 0.012 0.433 46 W N -2.329 118.975 121.300 0.007 0.000 2.476 46 W HA -0.262 4.401 4.660 0.005 0.000 0.281 46 W C 2.465 179.030 176.519 0.076 0.000 1.230 46 W CA 0.982 58.345 57.345 0.029 0.000 1.287 46 W CB 0.956 30.430 29.460 0.022 0.000 1.108 46 W HN -0.740 7.531 8.180 0.401 0.150 0.567 47 W N 1.569 122.968 121.300 0.164 0.000 2.338 47 W HA -0.296 4.645 4.660 0.081 -0.233 0.304 47 W C 1.224 177.772 176.519 0.048 0.000 1.212 47 W CA 3.315 60.709 57.345 0.081 0.000 1.264 47 W CB -0.070 29.424 29.460 0.056 0.000 1.142 47 W HN -0.468 7.922 8.180 0.493 0.086 0.512 48 S N -1.392 114.332 115.700 0.040 0.000 2.507 48 S HA -0.276 3.831 4.470 -0.605 0.000 0.235 48 S C 1.366 175.826 174.600 -0.233 0.000 0.988 48 S CA 2.499 60.578 58.200 -0.202 0.000 0.944 48 S CB -0.201 63.037 63.200 0.063 0.000 0.762 48 S HN -0.540 7.972 8.310 0.336 0.000 0.526 49 V N -0.029 119.760 119.914 -0.208 0.000 2.346 49 V HA -0.282 3.720 4.120 -0.196 0.000 0.244 49 V C 0.124 176.070 176.094 -0.246 0.000 1.037 49 V CA 3.104 65.257 62.300 -0.245 0.000 1.029 49 V CB 0.365 31.956 31.823 -0.385 0.000 0.663 49 V HN -0.521 7.391 8.190 -0.153 0.186 0.454 50 E N -3.007 117.033 120.200 -0.266 0.000 2.392 50 E HA 0.005 4.259 4.350 -0.160 0.000 0.307 50 E C -0.689 175.748 176.600 -0.271 0.000 1.505 50 E CA 0.028 56.305 56.400 -0.206 0.000 1.716 50 E CB -2.460 27.174 29.700 -0.109 0.000 1.450 50 E HN -0.449 7.749 8.360 -0.269 0.000 0.484 51 T N -0.504 113.886 114.554 -0.274 0.000 3.827 51 T HA 0.137 4.467 4.350 -0.211 -0.107 0.307 51 T C -0.523 174.081 174.700 -0.160 0.000 0.930 51 T CA 1.615 63.543 62.100 -0.286 0.000 1.171 51 T CB 0.444 68.969 68.868 -0.573 0.000 1.092 51 T HN 0.004 8.045 8.240 -0.224 0.064 0.489 52 A N 1.797 124.535 122.820 -0.136 0.000 2.206 52 A HA 0.026 4.322 4.320 -0.041 0.000 0.211 52 A C 0.910 178.549 177.584 0.092 0.000 1.158 52 A CA 1.949 53.963 52.037 -0.038 0.000 0.761 52 A CB -0.226 18.745 19.000 -0.048 0.000 0.801 52 A HN 0.293 8.330 8.150 -0.189 0.000 0.473 53 T N -5.063 109.514 114.554 0.038 0.000 3.113 53 T HA -0.203 4.223 4.350 0.128 0.000 0.256 53 T C 0.830 175.521 174.700 -0.015 0.000 1.131 53 T CA 1.081 63.197 62.100 0.027 0.000 1.074 53 T CB 0.115 68.939 68.868 -0.072 0.000 0.944 53 T HN -0.162 7.986 8.240 -0.046 0.064 0.516 54 T N -4.017 110.537 114.554 0.001 0.000 5.377 54 T HA -0.445 3.900 4.350 -0.008 0.000 0.273 54 T C -1.356 173.312 174.700 -0.053 0.000 2.061 54 T CA 1.401 63.492 62.100 -0.014 0.000 3.492 54 T CB -1.192 67.681 68.868 0.008 0.000 1.062 54 T HN -0.100 7.963 8.240 -0.003 0.175 1.051 55 V N 2.089 121.959 119.914 -0.072 0.000 2.376 55 V HA 0.121 4.187 4.120 -0.090 0.000 0.287 55 V C -0.613 175.446 176.094 -0.058 0.000 1.015 55 V CA -0.960 61.287 62.300 -0.089 0.000 0.834 55 V CB 0.665 32.411 31.823 -0.129 0.000 1.001 55 V HN -0.816 7.295 8.190 -0.073 0.035 0.428 56 G N 6.442 115.229 108.800 -0.020 0.000 2.716 56 G HA2 0.193 4.161 3.960 0.013 0.000 0.333 56 G HA3 0.193 4.175 3.960 0.037 0.000 0.333 56 G C -0.792 174.178 174.900 0.116 0.000 1.168 56 G CA -0.078 45.042 45.100 0.034 0.000 1.064 56 G HN 0.156 8.431 8.290 -0.026 0.000 0.479 57 Y N 6.241 126.545 120.300 0.008 0.000 2.365 57 Y HA -0.098 4.460 4.550 0.013 0.000 0.293 57 Y C 0.768 176.707 175.900 0.065 0.000 1.119 57 Y CA -1.819 56.295 58.100 0.024 0.000 1.203 57 Y CB 0.883 39.351 38.460 0.013 0.000 1.026 57 Y HN 0.235 8.640 8.280 0.209 0.000 0.549 58 G N -3.194 105.770 108.800 0.272 0.000 2.013 58 G HA2 -0.227 3.913 3.960 0.301 0.000 0.076 58 G HA3 -0.227 3.850 3.960 0.196 0.000 0.076 58 G C -0.530 174.529 174.900 0.264 0.000 1.053 58 G CA -0.513 44.739 45.100 0.254 0.000 1.230 58 G HN -0.373 8.071 8.290 0.257 0.000 0.431 59 D N 1.534 122.035 120.400 0.169 0.000 4.520 59 D HA -0.323 4.362 4.640 0.075 0.000 0.212 59 D C -0.342 176.046 176.300 0.147 0.000 0.773 59 D CA 2.240 56.324 54.000 0.141 0.000 1.822 59 D CB -0.270 40.617 40.800 0.145 0.000 1.073 59 D HN 0.071 8.506 8.370 0.108 0.000 0.411 60 R N -0.831 119.809 120.500 0.234 0.000 2.854 60 R HA 0.217 4.388 4.340 -0.282 0.000 0.271 60 R C -1.987 174.422 176.300 0.182 0.000 0.994 60 R CA -1.189 54.897 56.100 -0.023 0.000 0.945 60 R CB 3.973 34.176 30.300 -0.162 0.000 1.194 60 R HN -0.297 8.201 8.270 0.429 0.030 0.476 61 Y N -2.364 117.962 120.300 0.043 0.000 2.565 61 Y HA 0.313 5.109 4.550 0.410 0.000 0.330 61 Y C -3.296 172.571 175.900 -0.056 0.000 1.150 61 Y CA -2.604 55.586 58.100 0.150 0.000 1.055 61 Y CB 0.565 39.131 38.460 0.178 0.000 1.337 61 Y HN 0.326 8.167 8.280 -0.732 0.000 0.457 62 P HA 0.260 4.817 4.420 -0.151 -0.227 0.278 62 P C -1.713 175.678 177.300 0.151 0.000 1.258 62 P CA -0.870 62.224 63.100 -0.009 0.000 0.811 62 P CB 1.578 33.267 31.700 -0.018 0.000 1.063 63 V N -2.080 117.880 119.914 0.077 0.000 3.613 63 V HA 0.023 4.264 4.120 0.202 0.000 0.181 63 V C 0.272 176.415 176.094 0.081 0.000 1.225 63 V CA -0.959 61.409 62.300 0.112 0.000 1.450 63 V CB 0.517 32.381 31.823 0.069 0.000 1.447 63 V HN 0.233 8.427 8.190 0.007 0.000 0.460 64 T N -1.477 113.107 114.554 0.049 0.000 3.388 64 T HA 0.185 4.562 4.350 0.045 0.000 0.254 64 T C 1.118 175.835 174.700 0.028 0.000 1.002 64 T CA 1.666 63.790 62.100 0.040 0.000 1.164 64 T CB 1.141 70.031 68.868 0.035 0.000 1.184 64 T HN 0.513 9.241 8.240 0.035 -0.468 0.399 65 E N 2.189 122.401 120.200 0.019 0.000 2.482 65 E HA -0.136 4.223 4.350 0.015 0.000 0.196 65 E C 0.301 176.907 176.600 0.010 0.000 1.047 65 E CA 2.459 58.867 56.400 0.013 0.000 0.869 65 E CB -0.377 29.328 29.700 0.008 0.000 0.836 65 E HN 0.363 8.734 8.360 0.018 0.000 0.520 66 E N -2.130 118.076 120.200 0.011 0.000 2.285 66 E HA -0.060 4.289 4.350 -0.002 0.000 0.194 66 E C 0.326 176.937 176.600 0.018 0.000 0.997 66 E CA -0.143 56.260 56.400 0.005 0.000 0.845 66 E CB -0.453 29.243 29.700 -0.006 0.000 0.782 66 E HN -0.171 8.131 8.360 0.013 0.066 0.491 67 G N 0.014 108.830 108.800 0.027 0.000 2.828 67 G HA2 -0.347 3.633 3.960 0.033 0.000 0.262 67 G HA3 -0.347 3.633 3.960 0.034 0.000 0.262 67 G C -0.026 174.904 174.900 0.050 0.000 1.033 67 G CA -0.271 44.850 45.100 0.035 0.000 1.248 67 G HN -0.342 7.793 8.290 0.026 0.171 0.551 68 R N 3.587 124.120 120.500 0.056 0.000 2.200 68 R HA -0.425 3.968 4.340 0.089 0.000 0.234 68 R C 1.241 177.596 176.300 0.092 0.000 1.127 68 R CA 2.620 58.767 56.100 0.079 0.000 0.989 68 R CB 0.060 30.404 30.300 0.073 0.000 0.869 68 R HN -0.133 8.166 8.270 0.048 0.000 0.459 69 K N -1.241 119.203 120.400 0.073 0.000 2.442 69 K HA -0.249 4.115 4.320 0.074 0.000 0.199 69 K C 2.058 178.713 176.600 0.093 0.000 1.044 69 K CA 2.577 58.908 56.287 0.073 0.000 0.941 69 K CB -1.003 31.529 32.500 0.053 0.000 0.759 69 K HN -0.162 8.079 8.250 0.059 0.045 0.472 70 V N 0.166 120.146 119.914 0.109 0.000 2.343 70 V HA -0.430 3.763 4.120 0.122 0.000 0.247 70 V C 1.680 177.910 176.094 0.226 0.000 1.051 70 V CA 3.885 66.271 62.300 0.144 0.000 1.036 70 V CB -0.785 31.111 31.823 0.122 0.000 0.654 70 V HN 0.290 8.376 8.190 0.095 0.162 0.451 71 A N -0.936 122.045 122.820 0.269 0.000 1.854 71 A HA -0.308 4.276 4.320 0.440 0.000 0.214 71 A C 1.522 179.202 177.584 0.159 0.000 1.192 71 A CA 3.115 55.345 52.037 0.321 0.000 0.611 71 A CB -0.643 18.574 19.000 0.361 0.000 0.832 71 A HN -0.329 7.954 8.150 0.222 0.000 0.442 72 E N -0.883 119.391 120.200 0.123 0.000 2.065 72 E HA -0.447 3.942 4.350 0.065 0.000 0.201 72 E C 1.955 178.589 176.600 0.057 0.000 1.016 72 E CA 3.161 59.607 56.400 0.075 0.000 0.818 72 E CB -0.413 29.326 29.700 0.066 0.000 0.749 72 E HN -0.487 7.954 8.360 0.136 0.000 0.453 73 Q N -2.320 117.518 119.800 0.064 0.000 2.230 73 Q HA -0.181 4.179 4.340 0.034 0.000 0.202 73 Q C 2.764 178.786 176.000 0.037 0.000 0.963 73 Q CA 2.664 58.495 55.803 0.047 0.000 0.866 73 Q CB 0.189 28.958 28.738 0.051 0.000 0.931 73 Q HN -0.038 8.175 8.270 0.082 0.106 0.452 74 V N 0.491 120.435 119.914 0.050 0.000 2.323 74 V HA -0.495 3.635 4.120 0.016 0.000 0.244 74 V C 1.794 177.880 176.094 -0.014 0.000 1.041 74 V CA 3.578 65.890 62.300 0.020 0.000 1.025 74 V CB 0.017 31.858 31.823 0.029 0.000 0.656 74 V HN -0.604 7.511 8.190 0.079 0.122 0.451 75 M N -1.134 118.461 119.600 -0.010 0.000 2.108 75 M HA -0.463 3.996 4.480 -0.035 0.000 0.261 75 M C 2.154 178.452 176.300 -0.003 0.000 1.066 75 M CA 4.071 59.361 55.300 -0.016 0.000 1.107 75 M CB -0.163 32.435 32.600 -0.003 0.000 1.356 75 M HN -0.034 8.263 8.290 0.012 0.000 0.406 76 K N -1.979 118.424 120.400 0.004 0.000 2.211 76 K HA -0.380 3.944 4.320 0.007 0.000 0.203 76 K C 1.475 178.065 176.600 -0.016 0.000 1.050 76 K CA 2.700 58.987 56.287 0.002 0.000 0.945 76 K CB 0.035 32.539 32.500 0.007 0.000 0.732 76 K HN -0.004 8.253 8.250 0.012 0.000 0.451 77 A N -2.500 120.303 122.820 -0.028 0.000 1.969 77 A HA -0.042 4.404 4.320 -0.052 -0.157 0.218 77 A C 1.702 179.221 177.584 -0.107 0.000 1.169 77 A CA 2.558 54.560 52.037 -0.057 0.000 0.635 77 A CB -0.579 18.389 19.000 -0.053 0.000 0.810 77 A HN -0.531 7.476 8.150 -0.019 0.131 0.445 78 G N -1.580 107.166 108.800 -0.090 0.000 2.403 78 G HA2 -0.216 3.544 3.960 -0.334 0.000 0.216 78 G HA3 -0.216 3.895 3.960 -0.008 -0.155 0.216 78 G C 1.129 175.991 174.900 -0.063 0.000 1.154 78 G CA 1.791 46.812 45.100 -0.131 0.000 0.784 78 G HN -0.472 7.658 8.290 -0.048 0.132 0.538 79 I N 1.910 122.487 120.570 0.011 0.000 2.179 79 I HA -0.531 3.705 4.170 0.110 0.000 0.242 79 I C 1.944 178.064 176.117 0.005 0.000 1.088 79 I CA 2.859 64.186 61.300 0.045 0.000 1.357 79 I CB -0.875 37.142 38.000 0.029 0.000 1.051 79 I HN -0.639 7.478 8.210 0.002 0.094 0.409 80 E N -0.613 119.563 120.200 -0.040 0.000 2.038 80 E HA -0.374 3.962 4.350 -0.024 0.000 0.195 80 E C 2.907 179.454 176.600 -0.087 0.000 1.000 80 E CA 3.159 59.529 56.400 -0.051 0.000 0.803 80 E CB -0.141 29.524 29.700 -0.058 0.000 0.750 80 E HN -0.594 7.740 8.360 -0.045 0.000 0.448 81 V N -0.340 119.458 119.914 -0.194 0.000 2.261 81 V HA -0.379 3.620 4.120 -0.203 0.000 0.246 81 V C 2.184 178.126 176.094 -0.253 0.000 1.047 81 V CA 4.181 66.296 62.300 -0.310 0.000 1.015 81 V CB -0.126 31.362 31.823 -0.559 0.000 0.642 81 V HN -0.578 7.480 8.190 -0.219 0.000 0.446 82 F N -2.621 117.314 119.950 -0.026 0.000 2.811 82 F HA -0.100 4.409 4.527 -0.030 0.000 0.301 82 F C 1.059 176.845 175.800 -0.023 0.000 1.151 82 F CA 1.108 59.091 58.000 -0.029 0.000 1.412 82 F CB -1.155 37.825 39.000 -0.035 0.000 1.113 82 F HN 0.094 8.211 8.300 -0.305 0.000 0.579 83 A N 0.395 123.279 122.820 0.107 0.000 1.956 83 A HA -0.075 4.291 4.320 0.076 0.000 0.212 83 A C 0.862 178.472 177.584 0.043 0.000 1.188 83 A CA 1.845 53.922 52.037 0.066 0.000 0.675 83 A CB 0.504 19.526 19.000 0.037 0.000 0.845 83 A HN -0.021 7.991 8.150 0.049 0.167 0.455 84 L N -0.066 121.168 121.223 0.019 0.000 2.131 84 L HA -0.274 4.072 4.340 0.009 0.000 0.210 84 L C 1.536 178.416 176.870 0.016 0.000 1.092 84 L CA 3.115 57.959 54.840 0.006 0.000 0.759 84 L CB 0.289 42.336 42.059 -0.020 0.000 0.903 84 L HN -0.165 7.980 8.230 -0.000 0.085 0.435 85 V N -4.797 115.136 119.914 0.032 0.000 3.186 85 V HA -0.369 3.753 4.120 0.002 0.000 0.270 85 V C 1.232 177.338 176.094 0.020 0.000 1.149 85 V CA 2.525 64.841 62.300 0.027 0.000 1.160 85 V CB -1.122 30.741 31.823 0.066 0.000 0.758 85 V HN -0.528 7.679 8.190 0.050 0.013 0.516 86 T N 4.496 119.071 114.554 0.034 0.000 2.897 86 T HA -0.471 3.904 4.350 0.041 0.000 0.271 86 T C 1.020 175.747 174.700 0.045 0.000 1.084 86 T CA 4.737 66.861 62.100 0.040 0.000 1.123 86 T CB -0.729 68.165 68.868 0.043 0.000 0.865 86 T HN -0.311 7.785 8.240 0.040 0.168 0.496 87 A N -0.236 122.605 122.820 0.035 0.000 2.070 87 A HA -0.191 4.165 4.320 0.061 0.000 0.220 87 A C 1.061 178.679 177.584 0.057 0.000 1.159 87 A CA 2.556 54.622 52.037 0.049 0.000 0.656 87 A CB -0.775 18.250 19.000 0.041 0.000 0.800 87 A HN -0.102 8.035 8.150 0.026 0.029 0.453 88 A N -2.079 120.728 122.820 -0.022 0.000 1.911 88 A HA 0.006 4.194 4.320 -0.219 0.000 0.212 88 A C 2.234 179.805 177.584 -0.022 0.000 1.189 88 A CA 1.858 53.799 52.037 -0.160 0.000 0.639 88 A CB 0.035 18.851 19.000 -0.307 0.000 0.839 88 A HN -0.161 7.804 8.150 -0.024 0.171 0.449 89 L N -0.609 120.627 121.223 0.022 0.000 2.056 89 L HA -0.319 4.056 4.340 0.058 0.000 0.207 89 L C 2.632 179.593 176.870 0.152 0.000 1.078 89 L CA 2.926 57.808 54.840 0.071 0.000 0.749 89 L CB -0.378 41.718 42.059 0.062 0.000 0.901 89 L HN -0.458 7.706 8.230 0.011 0.073 0.433 90 A N -3.509 119.406 122.820 0.160 0.000 2.209 90 A HA -0.117 4.461 4.320 0.430 0.000 0.212 90 A C 0.690 178.336 177.584 0.103 0.000 1.158 90 A CA 2.153 54.343 52.037 0.255 0.000 0.742 90 A CB -0.527 18.592 19.000 0.198 0.000 0.790 90 A HN 0.035 8.255 8.150 0.116 0.000 0.472 91 T N -5.128 109.454 114.554 0.048 0.000 3.060 91 T HA 0.104 4.298 4.350 -0.260 0.000 0.249 91 T C 0.455 175.108 174.700 -0.079 0.000 1.079 91 T CA 1.169 63.229 62.100 -0.066 0.000 1.013 91 T CB 0.986 69.913 68.868 0.097 0.000 0.975 91 T HN -0.560 7.566 8.240 0.114 0.182 0.518 92 D N 3.199 123.629 120.400 0.051 0.000 2.149 92 D HA -0.211 4.482 4.640 0.088 0.000 0.201 92 D C 1.849 178.192 176.300 0.071 0.000 0.972 92 D CA 3.957 58.010 54.000 0.089 0.000 0.835 92 D CB 0.294 41.165 40.800 0.119 0.000 0.966 92 D HN -0.153 8.114 8.370 0.125 0.178 0.476 93 F N -3.103 116.869 119.950 0.036 0.000 2.615 93 F HA 0.088 4.629 4.527 0.022 0.000 0.297 93 F C 0.796 176.610 175.800 0.023 0.000 1.124 93 F CA 1.173 59.188 58.000 0.025 0.000 1.451 93 F CB -0.453 38.557 39.000 0.017 0.000 1.103 93 F HN -0.607 7.903 8.300 0.351 0.000 0.569 94 V N 2.332 121.768 119.914 -0.796 0.000 2.667 94 V HA -0.477 3.279 4.120 -0.606 0.000 0.252 94 V C 1.504 177.457 176.094 -0.235 0.000 1.065 94 V CA 3.258 65.195 62.300 -0.605 0.000 1.083 94 V CB -0.508 30.964 31.823 -0.586 0.000 0.692 94 V HN -0.923 6.624 8.190 -0.773 0.179 0.468 95 R N -0.166 120.245 120.500 -0.148 0.000 2.200 95 R HA -0.345 3.961 4.340 -0.056 0.000 0.234 95 R C 1.154 177.443 176.300 -0.019 0.000 1.127 95 R CA 3.185 59.251 56.100 -0.055 0.000 0.989 95 R CB -0.328 29.965 30.300 -0.013 0.000 0.869 95 R HN -0.438 7.714 8.270 -0.161 0.020 0.459 96 R N -2.708 117.789 120.500 -0.005 0.000 2.127 96 R HA -0.278 4.081 4.340 0.033 0.000 0.238 96 R C 2.007 178.318 176.300 0.017 0.000 1.134 96 R CA 3.007 59.125 56.100 0.029 0.000 0.975 96 R CB -0.792 29.550 30.300 0.071 0.000 0.865 96 R HN -0.433 7.662 8.270 -0.018 0.164 0.447 97 E N -1.755 118.443 120.200 -0.003 0.000 2.285 97 E HA -0.155 4.197 4.350 0.004 0.000 0.194 97 E C 2.046 178.644 176.600 -0.002 0.000 0.997 97 E CA 2.311 58.707 56.400 -0.007 0.000 0.845 97 E CB -0.295 29.389 29.700 -0.027 0.000 0.782 97 E HN -0.408 7.914 8.360 -0.026 0.023 0.491 98 E N -0.711 119.495 120.200 0.010 0.000 2.051 98 E HA -0.261 4.139 4.350 0.083 0.000 0.189 98 E C 2.037 178.668 176.600 0.052 0.000 0.979 98 E CA 2.773 59.206 56.400 0.055 0.000 0.803 98 E CB -0.164 29.573 29.700 0.060 0.000 0.761 98 E HN -0.450 7.754 8.360 -0.003 0.155 0.451 99 E N -0.196 120.022 120.200 0.030 0.000 2.110 99 E HA -0.332 4.034 4.350 0.027 0.000 0.193 99 E C 1.485 178.101 176.600 0.026 0.000 0.988 99 E CA 2.233 58.649 56.400 0.027 0.000 0.804 99 E CB -0.007 29.707 29.700 0.024 0.000 0.745 99 E HN -0.073 8.301 8.360 0.022 0.000 0.458 100 R N -3.573 116.942 120.500 0.024 0.000 2.119 100 R HA -0.253 4.098 4.340 0.018 0.000 0.246 100 R C 2.183 178.495 176.300 0.020 0.000 1.146 100 R CA 2.386 58.498 56.100 0.019 0.000 0.962 100 R CB 0.173 30.481 30.300 0.013 0.000 0.863 100 R HN -0.349 7.927 8.270 0.022 0.008 0.442 101 R N -5.019 115.498 120.500 0.029 0.000 2.225 101 R HA 0.079 4.434 4.340 0.025 0.000 0.194 101 R C 0.381 176.708 176.300 0.044 0.000 0.957 101 R CA -0.066 56.055 56.100 0.035 0.000 1.042 101 R CB 1.458 31.782 30.300 0.041 0.000 1.004 101 R HN -0.688 7.603 8.270 0.035 0.000 0.509 102 G N -0.192 108.638 108.800 0.051 0.000 2.325 102 G HA2 -0.393 3.586 3.960 0.032 0.000 0.248 102 G HA3 -0.393 3.583 3.960 0.027 0.000 0.248 102 G C -0.588 174.347 174.900 0.059 0.000 1.108 102 G CA 0.078 45.202 45.100 0.040 0.000 0.881 102 G HN 0.002 8.140 8.290 0.054 0.184 0.494 103 H N 0.000 119.062 119.070 -0.014 0.000 2.539 103 H HA 0.000 4.547 4.556 -0.015 0.000 0.296 103 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 103 H CB 0.000 29.749 29.762 -0.022 0.000 1.292 103 H HN 0.000 8.257 8.280 0.152 0.114 0.496