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 1k2h_17_A DATA FIRST_RESID 1 DATA SEQUENCE GSELETAMET LINVFHAHSG KEGDKYKLSK KELKDLLQTE LSSFLDVQKD DATA SEQUENCE ADAVDKIMKE LDENGDGEVD FQEFVVLVAA LTVACNNFFW ENS 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 3.957 3.960 -0.006 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 S N 0.385 116.084 115.700 -0.002 0.000 2.672 2 S HA 0.278 4.750 4.470 0.003 0.000 0.276 2 S C 0.892 175.495 174.600 0.004 0.000 1.207 2 S CA -0.997 57.205 58.200 0.002 0.000 1.002 2 S CB 1.242 64.444 63.200 0.003 0.000 0.998 2 S HN -0.361 7.947 8.310 -0.004 0.000 0.542 3 E N 3.509 123.714 120.200 0.008 0.000 2.110 3 E HA -0.280 4.076 4.350 0.010 0.000 0.193 3 E C 1.932 178.540 176.600 0.013 0.000 0.988 3 E CA 2.730 59.137 56.400 0.012 0.000 0.804 3 E CB -0.084 29.625 29.700 0.016 0.000 0.745 3 E HN 0.542 8.908 8.360 0.009 0.000 0.458 4 L N -1.793 119.438 121.223 0.014 0.000 2.023 4 L HA -0.268 4.086 4.340 0.022 0.000 0.205 4 L C 1.315 178.191 176.870 0.010 0.000 1.073 4 L CA 3.617 58.467 54.840 0.017 0.000 0.745 4 L CB 0.104 42.175 42.059 0.019 0.000 0.900 4 L HN -0.631 7.599 8.230 0.013 0.008 0.435 5 E N -2.354 117.849 120.200 0.005 0.000 2.085 5 E HA -0.353 3.995 4.350 -0.003 0.000 0.194 5 E C 2.150 178.744 176.600 -0.011 0.000 0.994 5 E CA 2.922 59.320 56.400 -0.004 0.000 0.801 5 E CB -0.915 28.781 29.700 -0.006 0.000 0.743 5 E HN 0.063 8.426 8.360 0.005 0.000 0.453 6 T N 1.924 116.473 114.554 -0.008 0.000 2.720 6 T HA -0.341 3.997 4.350 -0.019 0.000 0.268 6 T C 1.645 176.336 174.700 -0.015 0.000 1.037 6 T CA 4.904 66.996 62.100 -0.013 0.000 1.144 6 T CB -0.330 68.534 68.868 -0.007 0.000 0.864 6 T HN 0.121 8.244 8.240 -0.003 0.115 0.444 7 A N 1.503 124.320 122.820 -0.004 0.000 1.898 7 A HA -0.230 4.088 4.320 -0.002 0.000 0.216 7 A C 1.766 179.341 177.584 -0.015 0.000 1.181 7 A CA 2.792 54.829 52.037 -0.000 0.000 0.620 7 A CB -0.831 18.180 19.000 0.019 0.000 0.819 7 A HN -0.643 7.419 8.150 0.002 0.090 0.442 8 M N -0.849 118.743 119.600 -0.014 0.000 2.117 8 M HA -0.403 4.069 4.480 -0.014 0.000 0.262 8 M C 1.584 177.834 176.300 -0.084 0.000 1.065 8 M CA 2.626 57.908 55.300 -0.030 0.000 1.114 8 M CB -0.276 32.316 32.600 -0.013 0.000 1.361 8 M HN -0.485 7.802 8.290 -0.005 0.000 0.408 9 E N -1.794 118.362 120.200 -0.074 0.000 2.077 9 E HA -0.437 3.846 4.350 -0.113 0.000 0.193 9 E C 2.185 178.710 176.600 -0.124 0.000 0.989 9 E CA 3.262 59.605 56.400 -0.096 0.000 0.800 9 E CB -0.055 29.606 29.700 -0.065 0.000 0.746 9 E HN -0.418 7.912 8.360 -0.050 0.000 0.452 10 T N 2.428 116.923 114.554 -0.097 0.000 2.759 10 T HA -0.335 3.964 4.350 -0.085 0.000 0.269 10 T C 1.961 176.553 174.700 -0.180 0.000 1.042 10 T CA 4.835 66.876 62.100 -0.098 0.000 1.140 10 T CB -0.467 68.372 68.868 -0.048 0.000 0.864 10 T HN -0.572 7.535 8.240 -0.069 0.091 0.455 11 L N -0.548 120.532 121.223 -0.239 0.000 2.079 11 L HA -0.363 3.800 4.340 -0.294 0.000 0.210 11 L C 1.704 177.880 176.870 -1.156 0.000 1.081 11 L CA 3.342 57.880 54.840 -0.503 0.000 0.752 11 L CB -0.607 41.252 42.059 -0.334 0.000 0.896 11 L HN -0.612 7.421 8.230 -0.163 0.099 0.433 12 I N -1.890 118.205 120.570 -0.792 0.000 2.226 12 I HA -0.594 2.946 4.170 -1.051 0.000 0.245 12 I C 1.942 177.844 176.117 -0.359 0.000 1.100 12 I CA 3.874 64.760 61.300 -0.690 0.000 1.374 12 I CB -0.536 37.278 38.000 -0.309 0.000 1.057 12 I HN -0.855 7.054 8.210 -0.492 0.006 0.413 13 N N -0.336 118.253 118.700 -0.184 0.000 2.120 13 N HA -0.323 4.498 4.740 0.135 0.000 0.188 13 N C 2.228 177.743 175.510 0.009 0.000 1.024 13 N CA 3.481 56.527 53.050 -0.007 0.000 0.852 13 N CB 0.296 38.758 38.487 -0.042 0.000 1.003 13 N HN -0.839 7.412 8.380 -0.215 0.000 0.424 14 V N -0.097 119.778 119.914 -0.065 0.000 2.453 14 V HA -0.372 3.778 4.120 0.049 0.000 0.247 14 V C 2.069 178.271 176.094 0.181 0.000 1.048 14 V CA 3.582 65.917 62.300 0.059 0.000 1.049 14 V CB -0.883 31.002 31.823 0.103 0.000 0.672 14 V HN -0.478 7.611 8.190 -0.168 0.000 0.457 15 F N -1.512 118.355 119.950 -0.138 0.000 2.154 15 F HA -0.407 3.952 4.527 -0.281 0.000 0.301 15 F C 2.551 178.243 175.800 -0.179 0.000 1.087 15 F CA 1.605 59.448 58.000 -0.261 0.000 1.274 15 F CB -2.060 36.702 39.000 -0.395 0.000 1.009 15 F HN -0.463 7.756 8.300 -0.134 0.000 0.485 16 H N -2.098 117.042 119.070 0.117 0.000 2.387 16 H HA -0.345 4.280 4.556 0.046 -0.042 0.299 16 H C 2.757 178.088 175.328 0.005 0.000 1.090 16 H CA 3.983 60.054 56.048 0.037 0.000 1.332 16 H CB -0.262 29.493 29.762 -0.012 0.000 1.386 16 H HN -0.566 7.728 8.280 0.037 0.008 0.516 17 A N -0.014 122.863 122.820 0.094 0.000 1.869 17 A HA -0.312 3.977 4.320 -0.051 0.000 0.218 17 A C 1.865 179.359 177.584 -0.150 0.000 1.203 17 A CA 2.874 54.868 52.037 -0.072 0.000 0.638 17 A CB -0.978 17.921 19.000 -0.169 0.000 0.831 17 A HN -0.077 8.010 8.150 0.119 0.135 0.450 18 H N -3.088 115.999 119.070 0.029 0.000 2.343 18 H HA -0.038 4.526 4.556 0.014 0.000 0.303 18 H C 3.278 178.609 175.328 0.006 0.000 1.068 18 H CA 2.758 58.810 56.048 0.006 0.000 1.359 18 H CB 0.395 30.143 29.762 -0.023 0.000 1.402 18 H HN -0.603 7.708 8.280 0.052 0.000 0.515 19 S N 1.408 117.181 115.700 0.123 0.000 2.368 19 S HA -0.209 4.300 4.470 0.064 0.000 0.224 19 S C 2.220 176.874 174.600 0.090 0.000 1.029 19 S CA 3.269 61.510 58.200 0.069 0.000 0.988 19 S CB 0.028 63.233 63.200 0.007 0.000 0.838 19 S HN 0.629 9.015 8.310 0.127 0.000 0.462 20 G N 0.875 109.750 108.800 0.124 0.000 2.517 20 G HA2 -0.297 3.769 3.960 0.177 0.000 0.222 20 G HA3 -0.297 3.806 3.960 0.126 -0.068 0.222 20 G C 0.039 174.980 174.900 0.069 0.000 1.109 20 G CA 1.672 46.850 45.100 0.131 0.000 0.746 20 G HN 0.427 8.637 8.290 0.132 0.159 0.576 21 K N -0.950 119.483 120.400 0.055 0.000 2.504 21 K HA -0.141 4.196 4.320 0.029 0.000 0.195 21 K C -0.045 176.582 176.600 0.045 0.000 1.036 21 K CA 0.144 56.455 56.287 0.039 0.000 0.984 21 K CB 0.186 32.708 32.500 0.036 0.000 0.788 21 K HN -0.757 7.491 8.250 0.060 0.038 0.488 22 E N -0.988 119.246 120.200 0.056 0.000 2.216 22 E HA 0.072 4.451 4.350 0.048 0.000 0.279 22 E C 0.667 177.302 176.600 0.059 0.000 0.997 22 E CA -1.180 55.254 56.400 0.057 0.000 0.817 22 E CB 1.700 31.438 29.700 0.064 0.000 1.096 22 E HN -0.031 8.128 8.360 0.066 0.241 0.393 23 G N 3.725 112.557 108.800 0.053 0.000 2.442 23 G HA2 -0.270 3.716 3.960 0.043 0.000 0.219 23 G HA3 -0.270 3.719 3.960 0.047 0.000 0.219 23 G C -0.498 174.442 174.900 0.067 0.000 1.141 23 G CA 0.900 46.031 45.100 0.051 0.000 0.763 23 G HN 0.344 8.663 8.290 0.048 0.000 0.554 24 D N 0.034 120.488 120.400 0.089 0.000 2.302 24 D HA 0.119 4.830 4.640 0.119 0.000 0.248 24 D C -0.237 176.122 176.300 0.098 0.000 1.094 24 D CA -0.327 53.752 54.000 0.131 0.000 0.897 24 D CB 0.995 41.922 40.800 0.212 0.000 1.200 24 D HN -0.379 8.036 8.370 0.085 0.006 0.429 25 K N -0.307 120.103 120.400 0.016 0.000 2.432 25 K HA -0.153 4.198 4.320 0.052 0.000 0.196 25 K C -0.405 176.133 176.600 -0.102 0.000 1.038 25 K CA 1.074 57.338 56.287 -0.040 0.000 0.986 25 K CB 0.353 32.806 32.500 -0.079 0.000 0.782 25 K HN 0.264 8.507 8.250 -0.011 0.000 0.485 26 Y N -2.714 117.625 120.300 0.066 0.000 2.511 26 Y HA -0.162 4.446 4.550 0.096 0.000 0.347 26 Y C 0.906 176.808 175.900 0.004 0.000 1.257 26 Y CA 0.349 58.479 58.100 0.051 0.000 1.469 26 Y CB 0.365 38.843 38.460 0.029 0.000 1.353 26 Y HN -0.767 7.506 8.280 0.066 0.047 0.617 27 K N -1.050 119.428 120.400 0.130 0.000 1.980 27 K HA -0.242 4.043 4.320 -0.059 0.000 0.229 27 K C -0.190 176.428 176.600 0.029 0.000 1.026 27 K CA 2.516 58.801 56.287 -0.004 0.000 1.055 27 K CB 1.006 33.464 32.500 -0.071 0.000 0.741 27 K HN 0.132 8.483 8.250 0.169 0.000 0.448 28 L N -11.347 109.889 121.223 0.023 0.000 3.204 28 L HA 0.299 4.729 4.340 0.041 -0.065 0.300 28 L C -1.531 175.339 176.870 -0.001 0.000 0.932 28 L CA -0.396 54.457 54.840 0.021 0.000 1.041 28 L CB 1.302 43.369 42.059 0.014 0.000 1.617 28 L HN -0.820 7.416 8.230 0.010 0.000 0.369 29 S N -1.029 114.669 115.700 -0.003 0.000 2.554 29 S HA -0.165 4.523 4.470 -0.022 -0.232 0.290 29 S C 1.455 176.043 174.600 -0.021 0.000 1.309 29 S CA -0.101 58.090 58.200 -0.015 0.000 1.047 29 S CB 0.630 63.824 63.200 -0.011 0.000 0.828 29 S HN -0.029 8.284 8.310 0.005 0.000 0.509 30 K N 4.752 125.135 120.400 -0.029 0.000 2.009 30 K HA -0.386 3.913 4.320 -0.035 0.000 0.210 30 K C 2.211 178.793 176.600 -0.030 0.000 1.049 30 K CA 3.492 59.759 56.287 -0.033 0.000 0.929 30 K CB -0.346 32.130 32.500 -0.039 0.000 0.714 30 K HN -0.045 8.186 8.250 -0.032 0.000 0.440 31 K N -2.885 117.499 120.400 -0.026 0.000 2.044 31 K HA -0.323 3.982 4.320 -0.026 0.000 0.210 31 K C 2.449 179.036 176.600 -0.022 0.000 1.049 31 K CA 3.194 59.467 56.287 -0.023 0.000 0.927 31 K CB -0.392 32.098 32.500 -0.018 0.000 0.713 31 K HN -0.200 7.931 8.250 -0.024 0.105 0.443 32 E N -1.000 119.189 120.200 -0.019 0.000 2.106 32 E HA -0.247 4.241 4.350 -0.018 -0.149 0.192 32 E C 2.136 178.720 176.600 -0.027 0.000 0.984 32 E CA 2.205 58.594 56.400 -0.019 0.000 0.806 32 E CB -0.564 29.130 29.700 -0.010 0.000 0.750 32 E HN -0.817 7.533 8.360 -0.016 0.000 0.458 33 L N 0.054 121.263 121.223 -0.023 0.000 2.021 33 L HA -0.416 3.918 4.340 -0.011 0.000 0.215 33 L C 1.441 178.295 176.870 -0.027 0.000 1.074 33 L CA 3.964 58.796 54.840 -0.014 0.000 0.760 33 L CB -0.430 41.625 42.059 -0.007 0.000 0.889 33 L HN -0.096 8.051 8.230 -0.021 0.070 0.433 34 K N -1.841 118.535 120.400 -0.041 0.000 2.097 34 K HA -0.350 3.926 4.320 -0.072 0.000 0.205 34 K C 2.103 178.675 176.600 -0.047 0.000 1.050 34 K CA 2.581 58.836 56.287 -0.054 0.000 0.938 34 K CB -0.771 31.698 32.500 -0.051 0.000 0.718 34 K HN -0.471 7.757 8.250 -0.037 -0.001 0.442 35 D N 0.001 120.378 120.400 -0.039 0.000 2.144 35 D HA -0.228 4.395 4.640 -0.029 0.000 0.199 35 D C 2.624 178.895 176.300 -0.048 0.000 0.984 35 D CA 3.151 57.131 54.000 -0.034 0.000 0.834 35 D CB -0.345 40.440 40.800 -0.025 0.000 0.955 35 D HN -0.700 7.571 8.370 -0.034 0.078 0.465 36 L N -1.976 119.204 121.223 -0.071 0.000 1.988 36 L HA -0.338 3.918 4.340 -0.140 0.000 0.207 36 L C 2.138 178.947 176.870 -0.103 0.000 1.071 36 L CA 3.249 58.007 54.840 -0.136 0.000 0.744 36 L CB -0.151 41.771 42.059 -0.228 0.000 0.893 36 L HN -0.314 7.867 8.230 -0.062 0.011 0.433 37 L N -4.921 116.270 121.223 -0.052 0.000 2.072 37 L HA -0.330 4.009 4.340 -0.002 0.000 0.205 37 L C 2.006 178.843 176.870 -0.056 0.000 1.079 37 L CA 3.280 58.099 54.840 -0.036 0.000 0.752 37 L CB -0.987 41.018 42.059 -0.090 0.000 0.906 37 L HN -0.660 7.548 8.230 -0.038 0.000 0.436 38 Q N -0.818 118.947 119.800 -0.059 0.000 2.226 38 Q HA -0.393 3.920 4.340 -0.044 0.000 0.204 38 Q C 2.066 178.058 176.000 -0.012 0.000 0.975 38 Q CA 3.420 59.200 55.803 -0.038 0.000 0.866 38 Q CB -0.325 28.392 28.738 -0.035 0.000 0.915 38 Q HN -0.047 8.185 8.270 -0.063 0.000 0.440 39 T N 1.038 115.582 114.554 -0.017 0.000 2.896 39 T HA -0.218 4.134 4.350 0.004 0.000 0.263 39 T C 1.990 176.698 174.700 0.013 0.000 1.050 39 T CA 3.942 66.041 62.100 -0.002 0.000 1.140 39 T CB 0.017 68.879 68.868 -0.010 0.000 0.877 39 T HN -0.657 7.430 8.240 -0.032 0.134 0.457 40 E N 1.779 121.986 120.200 0.012 0.000 2.371 40 E HA -0.057 4.319 4.350 0.044 0.000 0.194 40 E C 0.768 177.404 176.600 0.061 0.000 1.012 40 E CA 1.407 57.831 56.400 0.040 0.000 0.860 40 E CB 0.120 29.852 29.700 0.053 0.000 0.811 40 E HN -0.581 7.691 8.360 -0.008 0.083 0.502 41 L N -1.084 120.174 121.223 0.058 0.000 2.984 41 L HA 0.265 4.768 4.340 0.272 0.000 0.246 41 L C 0.044 177.013 176.870 0.165 0.000 1.268 41 L CA -1.054 53.876 54.840 0.151 0.000 1.054 41 L CB -0.640 41.414 42.059 -0.008 0.000 1.393 41 L HN -0.299 7.800 8.230 0.024 0.146 0.532 42 S N 0.533 116.285 115.700 0.086 0.000 2.383 42 S HA -0.280 4.223 4.470 0.055 0.000 0.229 42 S C 1.149 175.778 174.600 0.047 0.000 1.030 42 S CA 3.299 61.532 58.200 0.056 0.000 1.002 42 S CB -0.300 62.916 63.200 0.026 0.000 0.829 42 S HN -0.706 7.557 8.310 0.064 0.086 0.467 43 S N 1.271 116.973 115.700 0.003 0.000 2.382 43 S HA -0.231 4.194 4.470 -0.075 0.000 0.228 43 S C 2.407 176.930 174.600 -0.128 0.000 1.027 43 S CA 3.258 61.391 58.200 -0.112 0.000 0.991 43 S CB -0.076 62.967 63.200 -0.262 0.000 0.823 43 S HN 0.190 8.499 8.310 0.012 0.009 0.469 44 F N 1.422 121.321 119.950 -0.084 0.000 2.126 44 F HA -0.270 4.257 4.527 -0.001 0.000 0.299 44 F C 1.973 177.787 175.800 0.024 0.000 1.096 44 F CA 3.774 61.757 58.000 -0.028 0.000 1.255 44 F CB -0.253 38.720 39.000 -0.045 0.000 0.997 44 F HN -0.875 7.446 8.300 0.213 0.107 0.479 45 L N -3.704 117.629 121.223 0.184 0.000 2.633 45 L HA -0.155 4.258 4.340 0.121 0.000 0.235 45 L C 1.688 178.606 176.870 0.079 0.000 1.163 45 L CA 1.341 56.248 54.840 0.112 0.000 0.859 45 L CB -1.924 40.179 42.059 0.073 0.000 0.973 45 L HN -0.738 7.501 8.230 0.184 0.101 0.451 46 D N -0.224 120.215 120.400 0.064 0.000 2.149 46 D HA -0.207 4.453 4.640 0.034 0.000 0.198 46 D C 0.456 176.795 176.300 0.065 0.000 0.990 46 D CA 2.437 56.464 54.000 0.045 0.000 0.839 46 D CB 0.856 41.670 40.800 0.024 0.000 0.948 46 D HN 0.060 8.216 8.370 0.058 0.249 0.460 47 V N -4.575 115.395 119.914 0.094 0.000 2.538 47 V HA 0.240 4.402 4.120 0.070 0.000 0.265 47 V C -1.764 174.396 176.094 0.110 0.000 0.977 47 V CA -1.716 60.640 62.300 0.093 0.000 0.852 47 V CB 0.214 32.098 31.823 0.102 0.000 1.058 47 V HN -0.849 7.403 8.190 0.115 0.008 0.462 48 Q N 7.069 126.923 119.800 0.089 0.000 2.262 48 Q HA -0.197 4.330 4.340 0.111 -0.120 0.272 48 Q C -0.544 175.502 176.000 0.078 0.000 1.076 48 Q CA 0.908 56.763 55.803 0.087 0.000 0.905 48 Q CB 0.062 28.837 28.738 0.062 0.000 1.182 48 Q HN 0.449 8.763 8.270 0.072 0.000 0.390 49 K N 6.292 126.747 120.400 0.092 0.000 1.992 49 K HA -0.046 4.314 4.320 0.067 0.000 0.210 49 K C 0.407 177.040 176.600 0.056 0.000 1.036 49 K CA 1.452 57.785 56.287 0.076 0.000 0.946 49 K CB 0.544 33.101 32.500 0.094 0.000 0.742 49 K HN 1.077 9.279 8.250 0.114 0.116 0.442 50 D N -0.106 120.327 120.400 0.055 0.000 2.443 50 D HA 0.163 4.822 4.640 0.032 0.000 0.221 50 D C -0.791 175.528 176.300 0.030 0.000 1.097 50 D CA -0.690 53.332 54.000 0.037 0.000 0.865 50 D CB -0.052 40.769 40.800 0.033 0.000 1.034 50 D HN -0.783 7.534 8.370 0.067 0.093 0.511 51 A N 3.930 126.765 122.820 0.025 0.000 2.168 51 A HA -0.302 4.030 4.320 0.021 0.000 0.215 51 A C 0.282 177.872 177.584 0.010 0.000 1.152 51 A CA 2.548 54.596 52.037 0.018 0.000 0.716 51 A CB 0.267 19.276 19.000 0.017 0.000 0.794 51 A HN 0.276 8.441 8.150 0.025 0.000 0.465 52 D N -1.392 119.014 120.400 0.010 0.000 2.144 52 D HA -0.249 4.392 4.640 0.002 0.000 0.200 52 D C 1.089 177.389 176.300 0.000 0.000 0.978 52 D CA 2.799 56.802 54.000 0.004 0.000 0.833 52 D CB -0.482 40.322 40.800 0.006 0.000 0.961 52 D HN 0.054 8.369 8.370 0.014 0.063 0.470 53 A N -0.153 122.668 122.820 0.002 0.000 1.854 53 A HA -0.164 4.150 4.320 -0.009 0.000 0.214 53 A C 2.029 179.605 177.584 -0.014 0.000 1.192 53 A CA 2.875 54.908 52.037 -0.006 0.000 0.611 53 A CB -0.470 18.529 19.000 -0.002 0.000 0.832 53 A HN -0.831 7.324 8.150 0.009 0.000 0.442 54 V N -1.794 118.115 119.914 -0.008 0.000 2.380 54 V HA -0.596 3.507 4.120 -0.028 0.000 0.251 54 V C 1.184 177.268 176.094 -0.017 0.000 1.063 54 V CA 4.542 66.832 62.300 -0.016 0.000 1.055 54 V CB -0.095 31.726 31.823 -0.003 0.000 0.657 54 V HN -0.644 7.547 8.190 0.002 0.000 0.455 55 D N -1.219 119.175 120.400 -0.011 0.000 2.144 55 D HA -0.280 4.353 4.640 -0.011 0.000 0.199 55 D C 2.118 178.408 176.300 -0.017 0.000 0.984 55 D CA 3.244 57.237 54.000 -0.011 0.000 0.834 55 D CB -0.222 40.574 40.800 -0.006 0.000 0.955 55 D HN -0.309 7.959 8.370 -0.006 0.099 0.465 56 K N -0.776 119.613 120.400 -0.019 0.000 2.057 56 K HA -0.240 4.068 4.320 -0.020 0.000 0.207 56 K C 2.483 179.064 176.600 -0.032 0.000 1.049 56 K CA 2.476 58.749 56.287 -0.023 0.000 0.931 56 K CB -0.224 32.262 32.500 -0.022 0.000 0.714 56 K HN -0.547 7.579 8.250 -0.016 0.114 0.440 57 I N -0.085 120.463 120.570 -0.038 0.000 2.226 57 I HA -0.457 3.782 4.170 -0.056 -0.103 0.245 57 I C 2.082 178.172 176.117 -0.044 0.000 1.100 57 I CA 3.805 65.075 61.300 -0.051 0.000 1.374 57 I CB 0.048 38.011 38.000 -0.063 0.000 1.057 57 I HN -0.463 7.726 8.210 -0.036 0.000 0.413 58 M N -3.494 116.085 119.600 -0.035 0.000 2.358 58 M HA -0.346 4.115 4.480 -0.033 0.000 0.264 58 M C 1.813 178.097 176.300 -0.028 0.000 1.064 58 M CA 1.990 57.273 55.300 -0.030 0.000 1.093 58 M CB -1.328 31.259 32.600 -0.022 0.000 1.401 58 M HN -0.411 7.860 8.290 -0.032 0.000 0.440 59 K N -0.506 119.878 120.400 -0.027 0.000 2.057 59 K HA -0.372 3.935 4.320 -0.022 0.000 0.206 59 K C 1.949 178.532 176.600 -0.029 0.000 1.050 59 K CA 3.577 59.849 56.287 -0.025 0.000 0.935 59 K CB -0.222 32.264 32.500 -0.023 0.000 0.715 59 K HN -0.208 7.856 8.250 -0.028 0.169 0.439 60 E N -0.324 119.855 120.200 -0.035 0.000 2.072 60 E HA -0.263 4.066 4.350 -0.036 0.000 0.191 60 E C 2.594 179.172 176.600 -0.038 0.000 0.985 60 E CA 3.023 59.400 56.400 -0.039 0.000 0.801 60 E CB -0.506 29.165 29.700 -0.047 0.000 0.750 60 E HN -0.677 7.661 8.360 -0.038 0.000 0.452 61 L N -1.899 119.301 121.223 -0.038 0.000 2.083 61 L HA -0.298 4.020 4.340 -0.037 0.000 0.209 61 L C 1.767 178.620 176.870 -0.028 0.000 1.083 61 L CA 3.232 58.051 54.840 -0.035 0.000 0.752 61 L CB -0.887 41.151 42.059 -0.035 0.000 0.899 61 L HN -0.823 7.382 8.230 -0.040 0.000 0.433 62 D N -2.532 117.852 120.400 -0.026 0.000 2.213 62 D HA -0.163 4.466 4.640 -0.020 0.000 0.205 62 D C 3.166 179.453 176.300 -0.021 0.000 0.961 62 D CA 2.608 56.596 54.000 -0.021 0.000 0.853 62 D CB 0.056 40.845 40.800 -0.018 0.000 0.967 62 D HN -0.439 7.903 8.370 -0.027 0.011 0.496 63 E N -0.365 119.821 120.200 -0.023 0.000 2.077 63 E HA -0.266 4.072 4.350 -0.020 0.000 0.193 63 E C 0.669 177.255 176.600 -0.024 0.000 0.989 63 E CA 2.373 58.759 56.400 -0.023 0.000 0.800 63 E CB 0.617 30.302 29.700 -0.025 0.000 0.746 63 E HN -0.320 8.025 8.360 -0.025 0.000 0.452 64 N N -2.531 116.153 118.700 -0.027 0.000 2.666 64 N HA 0.120 4.845 4.740 -0.025 0.000 0.253 64 N C 0.017 175.510 175.510 -0.029 0.000 1.621 64 N CA -0.441 52.592 53.050 -0.028 0.000 0.785 64 N CB -0.274 38.194 38.487 -0.033 0.000 1.332 64 N HN -0.535 7.820 8.380 -0.029 0.008 0.514 65 G N 0.853 109.638 108.800 -0.025 0.000 2.475 65 G HA2 -0.339 3.642 3.960 -0.027 0.000 0.220 65 G HA3 -0.339 3.562 3.960 -0.021 0.046 0.220 65 G C 0.240 175.126 174.900 -0.023 0.000 1.125 65 G CA 2.348 47.434 45.100 -0.024 0.000 0.755 65 G HN 0.158 8.434 8.290 -0.023 0.000 0.565 66 D N 0.626 121.013 120.400 -0.022 0.000 2.340 66 D HA 0.114 4.743 4.640 -0.018 0.000 0.220 66 D C 1.258 177.541 176.300 -0.027 0.000 1.039 66 D CA -0.342 53.645 54.000 -0.021 0.000 0.866 66 D CB -0.103 40.686 40.800 -0.018 0.000 0.913 66 D HN -0.277 8.054 8.370 -0.022 0.026 0.523 67 G N -0.342 108.438 108.800 -0.033 0.000 2.394 67 G HA2 -0.084 3.849 3.960 -0.044 0.000 0.256 67 G HA3 -0.084 3.876 3.960 -0.046 -0.028 0.256 67 G C -2.103 172.768 174.900 -0.048 0.000 1.504 67 G CA -0.063 45.011 45.100 -0.043 0.000 1.051 67 G HN 0.012 8.043 8.290 -0.031 0.240 0.550 68 E N -1.722 118.441 120.200 -0.063 0.000 2.412 68 E HA 0.351 4.811 4.350 -0.048 -0.139 0.279 68 E C -1.563 174.989 176.600 -0.080 0.000 0.984 68 E CA -0.923 55.436 56.400 -0.069 0.000 0.788 68 E CB 3.596 33.239 29.700 -0.096 0.000 1.277 68 E HN -0.082 8.237 8.360 -0.068 0.000 0.455 69 V N -2.378 117.497 119.914 -0.065 0.000 3.078 69 V HA 0.588 4.644 4.120 -0.106 0.000 0.311 69 V C -2.420 173.638 176.094 -0.060 0.000 1.138 69 V CA -3.210 59.044 62.300 -0.077 0.000 1.007 69 V CB 3.019 34.810 31.823 -0.054 0.000 1.045 69 V HN 0.004 8.169 8.190 -0.042 0.000 0.432 70 D N 1.036 121.358 120.400 -0.131 0.000 2.808 70 D HA 0.267 5.036 4.640 0.061 -0.092 0.249 70 D C 0.981 177.155 176.300 -0.210 0.000 1.151 70 D CA -0.882 53.039 54.000 -0.132 0.000 1.089 70 D CB 1.557 42.193 40.800 -0.273 0.000 1.295 70 D HN -0.139 8.117 8.370 -0.191 0.000 0.631 71 F N -3.361 116.677 119.950 0.148 0.000 2.095 71 F HA -0.350 4.271 4.527 0.157 0.000 0.298 71 F C 1.028 176.972 175.800 0.240 0.000 1.104 71 F CA 3.996 62.132 58.000 0.228 0.000 1.232 71 F CB -0.633 38.539 39.000 0.287 0.000 0.987 71 F HN -0.034 8.154 8.300 -0.185 0.000 0.475 72 Q N 0.627 120.227 119.800 -0.333 0.000 2.230 72 Q HA -0.340 4.167 4.340 0.279 0.000 0.202 72 Q C 1.859 177.823 176.000 -0.060 0.000 0.963 72 Q CA 3.085 58.897 55.803 0.016 0.000 0.866 72 Q CB -0.490 28.223 28.738 -0.043 0.000 0.931 72 Q HN 0.025 7.161 8.270 -1.994 -0.062 0.452 73 E N -0.222 119.878 120.200 -0.167 0.000 2.076 73 E HA -0.211 4.078 4.350 -0.100 0.000 0.190 73 E C 2.160 178.719 176.600 -0.069 0.000 0.979 73 E CA 2.485 58.819 56.400 -0.110 0.000 0.807 73 E CB -0.149 29.472 29.700 -0.132 0.000 0.761 73 E HN -0.111 8.238 8.360 -0.329 -0.186 0.454 74 F N 1.750 121.584 119.950 -0.193 0.000 2.186 74 F HA -0.243 4.159 4.527 -0.209 0.000 0.299 74 F C 1.634 177.334 175.800 -0.166 0.000 1.090 74 F CA 3.403 61.261 58.000 -0.236 0.000 1.307 74 F CB 0.461 39.200 39.000 -0.434 0.000 1.019 74 F HN 0.330 8.563 8.300 0.065 0.106 0.489 75 V N -0.728 119.181 119.914 -0.007 0.000 2.379 75 V HA -0.443 3.552 4.120 -0.209 0.000 0.245 75 V C 1.892 177.903 176.094 -0.138 0.000 1.044 75 V CA 4.569 66.847 62.300 -0.036 0.000 1.036 75 V CB -0.512 31.470 31.823 0.265 0.000 0.664 75 V HN -0.044 8.271 8.190 0.225 0.010 0.453 76 V N 0.219 120.080 119.914 -0.088 0.000 2.453 76 V HA -0.466 3.620 4.120 -0.057 0.000 0.247 76 V C 2.224 178.233 176.094 -0.140 0.000 1.048 76 V CA 4.398 66.648 62.300 -0.083 0.000 1.049 76 V CB -0.055 31.739 31.823 -0.049 0.000 0.672 76 V HN -0.573 7.590 8.190 -0.045 0.000 0.457 77 L N -1.196 119.911 121.223 -0.193 0.000 2.156 77 L HA -0.255 3.997 4.340 -0.147 0.000 0.208 77 L C 1.868 178.575 176.870 -0.272 0.000 1.095 77 L CA 3.366 58.084 54.840 -0.203 0.000 0.770 77 L CB -0.344 41.597 42.059 -0.197 0.000 0.914 77 L HN -0.543 7.567 8.230 -0.201 0.000 0.439 78 V N -0.357 119.304 119.914 -0.421 0.000 2.358 78 V HA -0.589 3.281 4.120 -0.417 0.000 0.246 78 V C 1.298 177.211 176.094 -0.302 0.000 1.047 78 V CA 4.758 66.780 62.300 -0.463 0.000 1.035 78 V CB -0.357 31.005 31.823 -0.768 0.000 0.658 78 V HN -0.466 7.407 8.190 -0.501 0.017 0.452 79 A N -0.960 121.724 122.820 -0.227 0.000 1.933 79 A HA -0.270 3.961 4.320 -0.148 0.000 0.218 79 A C 1.448 178.962 177.584 -0.118 0.000 1.175 79 A CA 2.806 54.758 52.037 -0.141 0.000 0.628 79 A CB -0.743 18.209 19.000 -0.080 0.000 0.814 79 A HN -0.331 7.679 8.150 -0.233 0.000 0.444 80 A N -1.292 121.457 122.820 -0.118 0.000 1.908 80 A HA -0.252 4.035 4.320 -0.056 0.000 0.218 80 A C 1.785 179.318 177.584 -0.086 0.000 1.181 80 A CA 2.807 54.794 52.037 -0.084 0.000 0.627 80 A CB -0.735 18.214 19.000 -0.084 0.000 0.818 80 A HN -0.555 7.427 8.150 -0.138 0.085 0.445 81 L N -2.233 118.912 121.223 -0.130 0.000 2.083 81 L HA -0.330 3.964 4.340 -0.077 0.000 0.209 81 L C 1.796 178.600 176.870 -0.110 0.000 1.083 81 L CA 2.707 57.475 54.840 -0.120 0.000 0.752 81 L CB -0.441 41.514 42.059 -0.174 0.000 0.899 81 L HN -0.451 7.577 8.230 -0.168 0.101 0.433 82 T N 0.746 115.197 114.554 -0.172 0.000 2.759 82 T HA -0.446 3.771 4.350 -0.222 0.000 0.269 82 T C 2.635 177.354 174.700 0.032 0.000 1.042 82 T CA 4.787 66.802 62.100 -0.142 0.000 1.140 82 T CB -0.300 68.462 68.868 -0.177 0.000 0.864 82 T HN -0.567 7.457 8.240 -0.202 0.094 0.455 83 V N 1.305 121.227 119.914 0.013 0.000 2.392 83 V HA -0.346 3.816 4.120 0.071 0.000 0.249 83 V C 1.360 177.495 176.094 0.068 0.000 1.059 83 V CA 3.496 65.824 62.300 0.047 0.000 1.051 83 V CB -0.185 31.649 31.823 0.019 0.000 0.658 83 V HN -0.404 7.670 8.190 -0.028 0.098 0.455 84 A N -1.889 120.963 122.820 0.053 0.000 2.066 84 A HA -0.105 4.401 4.320 0.060 -0.150 0.218 84 A C -0.304 177.352 177.584 0.121 0.000 1.157 84 A CA 2.429 54.507 52.037 0.067 0.000 0.670 84 A CB -0.347 18.677 19.000 0.041 0.000 0.804 84 A HN -0.360 7.702 8.150 0.024 0.102 0.453 85 C N -5.633 113.775 119.300 0.180 0.000 3.098 85 C HA 0.580 5.338 4.460 0.247 -0.150 0.265 85 C C -0.598 174.652 174.990 0.434 0.000 1.572 85 C CA -2.097 57.106 59.018 0.308 0.000 1.788 85 C CB 0.765 28.754 27.740 0.415 0.000 2.982 85 C HN -0.371 7.783 8.230 0.151 0.167 0.532 86 N N 1.116 120.004 118.700 0.313 0.000 2.651 86 N HA -0.303 4.701 4.740 0.467 0.016 0.193 86 N C -0.183 175.503 175.510 0.293 0.000 1.149 86 N CA 0.932 54.185 53.050 0.338 0.000 0.933 86 N CB -0.850 37.758 38.487 0.202 0.000 0.974 86 N HN -0.741 7.596 8.380 0.217 0.173 0.448 87 N N 0.369 119.234 118.700 0.276 0.000 2.347 87 N HA -0.312 4.513 4.740 0.143 0.000 0.278 87 N C 0.138 175.568 175.510 -0.133 0.000 1.367 87 N CA 0.698 53.844 53.050 0.159 0.000 0.898 87 N CB -0.042 38.562 38.487 0.194 0.000 1.203 87 N HN -0.533 7.889 8.380 0.302 0.140 0.491 88 F N 5.323 124.975 119.950 -0.497 0.000 2.126 88 F HA -0.301 3.051 4.527 -1.958 0.000 0.299 88 F C -0.441 174.311 175.800 -1.746 0.000 1.096 88 F CA 2.510 59.728 58.000 -1.304 0.000 1.255 88 F CB 0.545 39.038 39.000 -0.845 0.000 0.997 88 F HN -0.527 7.783 8.300 0.018 0.000 0.479 89 F N -3.435 116.137 119.950 -0.629 0.000 2.134 89 F HA -0.235 4.039 4.527 -0.423 0.000 0.299 89 F C -0.351 175.114 175.800 -0.558 0.000 1.097 89 F CA 1.191 58.900 58.000 -0.485 0.000 1.264 89 F CB -0.275 38.645 39.000 -0.134 0.000 1.001 89 F HN -0.631 7.679 8.300 0.018 0.000 0.479 90 W N -6.087 115.256 121.300 0.073 0.000 7.811 90 W HA -0.348 4.300 4.660 -0.020 0.000 0.410 90 W C -1.747 174.730 176.519 -0.070 0.000 1.536 90 W CA -1.140 56.165 57.345 -0.067 0.000 1.247 90 W CB -2.572 26.732 29.460 -0.260 0.000 2.714 90 W HN -0.309 7.832 8.180 -0.051 0.008 1.726 91 E N -2.907 117.442 120.200 0.249 0.000 2.316 91 E HA -0.238 4.234 4.350 0.202 0.000 0.275 91 E C -0.441 176.222 176.600 0.105 0.000 1.029 91 E CA -0.598 55.908 56.400 0.177 0.000 0.871 91 E CB 0.232 30.018 29.700 0.142 0.000 1.022 91 E HN -0.565 7.901 8.360 0.212 0.021 0.418 92 N N 3.714 122.454 118.700 0.067 0.000 2.437 92 N HA 0.150 5.026 4.740 0.037 -0.114 0.259 92 N C -0.487 175.040 175.510 0.027 0.000 0.983 92 N CA -0.445 52.625 53.050 0.033 0.000 0.937 92 N CB 0.899 39.389 38.487 0.005 0.000 1.122 92 N HN 0.171 8.591 8.380 0.066 0.000 0.499 93 S N 0.000 115.714 115.700 0.024 0.000 2.498 93 S HA 0.000 4.482 4.470 0.020 0.000 0.327 93 S CA 0.000 58.211 58.200 0.018 0.000 1.107 93 S CB 0.000 63.209 63.200 0.014 0.000 0.593 93 S HN 0.000 8.325 8.310 0.025 0.000 0.517