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 2da3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGTG GEEPQRDKRL RTTITPEQLE ILYQKYLLDS NPTRKMLDHI DATA SEQUENCE AHEVGLKKRV VQVWFQNTRA RERKSGPSSG 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 1.102 116.801 115.700 -0.002 0.000 2.570 2 S HA 0.489 4.958 4.470 -0.002 0.000 0.286 2 S C -1.397 173.201 174.600 -0.003 0.000 1.099 2 S CA -0.185 58.013 58.200 -0.003 0.000 0.913 2 S CB 1.763 64.961 63.200 -0.003 0.000 1.085 2 S HN 0.109 8.418 8.310 -0.002 0.000 0.480 3 S N 0.262 115.959 115.700 -0.004 0.000 2.643 3 S HA 0.236 4.703 4.470 -0.005 0.000 0.266 3 S C -1.946 172.651 174.600 -0.004 0.000 1.130 3 S CA 0.640 58.838 58.200 -0.004 0.000 0.817 3 S CB 0.784 63.982 63.200 -0.004 0.000 1.107 3 S HN 0.111 8.419 8.310 -0.003 0.000 0.471 4 G N 1.995 110.792 108.800 -0.005 0.000 2.151 4 G HA2 0.344 4.301 3.960 -0.005 0.000 0.183 4 G HA3 0.344 4.301 3.960 -0.005 0.000 0.183 4 G C -1.988 172.909 174.900 -0.006 0.000 1.472 4 G CA -0.666 44.431 45.100 -0.005 0.000 1.060 4 G HN 0.489 8.775 8.290 -0.006 0.000 0.641 5 S N 0.853 116.549 115.700 -0.006 0.000 2.709 5 S HA 0.876 5.341 4.470 -0.008 0.000 0.302 5 S C -0.250 174.346 174.600 -0.007 0.000 1.127 5 S CA -1.203 56.993 58.200 -0.007 0.000 0.905 5 S CB 2.378 65.573 63.200 -0.008 0.000 1.151 5 S HN 0.543 8.849 8.310 -0.006 0.000 0.510 6 S N -0.998 114.697 115.700 -0.007 0.000 2.599 6 S HA 0.894 5.360 4.470 -0.006 0.000 0.287 6 S C -1.076 173.520 174.600 -0.007 0.000 1.105 6 S CA -1.200 56.996 58.200 -0.006 0.000 0.899 6 S CB 2.073 65.270 63.200 -0.006 0.000 1.100 6 S HN 0.597 8.902 8.310 -0.008 0.000 0.482 7 G N -0.340 108.456 108.800 -0.006 0.000 2.721 7 G HA2 0.679 4.635 3.960 -0.006 0.000 0.296 7 G HA3 0.679 4.636 3.960 -0.006 0.000 0.296 7 G C -1.651 173.246 174.900 -0.005 0.000 1.383 7 G CA -1.118 43.978 45.100 -0.006 0.000 0.788 7 G HN 0.831 9.118 8.290 -0.005 0.000 0.500 8 G N -0.304 108.493 108.800 -0.004 0.000 2.423 8 G HA2 0.351 4.309 3.960 -0.003 0.000 0.234 8 G HA3 0.351 4.309 3.960 -0.003 0.000 0.234 8 G C -0.826 174.072 174.900 -0.003 0.000 2.480 8 G CA 0.365 45.463 45.100 -0.004 0.000 0.953 8 G HN 0.783 9.070 8.290 -0.005 0.000 0.575 9 T N 0.258 114.810 114.554 -0.003 0.000 3.579 9 T HA 0.406 4.754 4.350 -0.002 0.000 0.360 9 T C 0.409 175.108 174.700 -0.003 0.000 1.285 9 T CA 0.574 62.672 62.100 -0.003 0.000 1.127 9 T CB 1.361 70.228 68.868 -0.003 0.000 1.244 9 T HN 0.294 8.532 8.240 -0.004 0.000 0.476 10 G N 3.197 111.996 108.800 -0.002 0.000 2.414 10 G HA2 0.366 4.325 3.960 -0.002 0.000 0.236 10 G HA3 0.366 4.326 3.960 -0.001 0.000 0.236 10 G C -0.665 174.234 174.900 -0.001 0.000 1.293 10 G CA 0.103 45.202 45.100 -0.001 0.000 0.869 10 G HN 0.493 8.782 8.290 -0.001 0.000 0.556 11 G N 0.461 109.260 108.800 -0.002 0.000 2.537 11 G HA2 0.525 4.483 3.960 -0.003 0.000 0.297 11 G HA3 0.525 4.483 3.960 -0.003 0.000 0.297 11 G C -1.130 173.771 174.900 0.000 0.000 1.310 11 G CA -0.160 44.939 45.100 -0.002 0.000 1.027 11 G HN 0.385 8.674 8.290 -0.002 0.000 0.505 12 E N -0.845 119.356 120.200 0.001 0.000 2.367 12 E HA 0.040 4.392 4.350 0.004 0.000 0.273 12 E C -0.844 175.760 176.600 0.006 0.000 0.903 12 E CA -0.876 55.527 56.400 0.004 0.000 0.764 12 E CB 2.251 31.955 29.700 0.006 0.000 1.252 12 E HN 0.040 8.400 8.360 -0.000 0.000 0.446 13 E N 2.445 122.650 120.200 0.007 0.000 2.537 13 E HA -0.035 4.319 4.350 0.007 0.000 0.269 13 E C -1.509 175.100 176.600 0.015 0.000 1.038 13 E CA -0.571 55.834 56.400 0.009 0.000 0.977 13 E CB -0.436 29.269 29.700 0.008 0.000 0.973 13 E HN -0.099 8.265 8.360 0.006 0.000 0.456 14 P HA 0.025 4.465 4.420 0.033 0.000 0.275 14 P C -1.380 175.942 177.300 0.038 0.000 1.270 14 P CA -0.328 62.789 63.100 0.029 0.000 0.791 14 P CB 0.923 32.638 31.700 0.024 0.000 1.089 15 Q N -0.373 119.465 119.800 0.064 0.000 2.372 15 Q HA 0.241 4.597 4.340 0.026 0.000 0.259 15 Q C -0.668 175.339 176.000 0.011 0.000 0.993 15 Q CA -0.538 55.292 55.803 0.045 0.000 0.854 15 Q CB 0.811 29.599 28.738 0.084 0.000 1.231 15 Q HN 0.214 8.538 8.270 0.089 0.000 0.462 16 R N 2.201 122.698 120.500 -0.005 0.000 2.670 16 R HA 0.410 4.740 4.340 -0.017 0.000 0.289 16 R C -0.863 175.422 176.300 -0.026 0.000 0.965 16 R CA -0.345 55.746 56.100 -0.014 0.000 0.899 16 R CB 1.594 31.890 30.300 -0.006 0.000 1.173 16 R HN 0.353 8.621 8.270 -0.003 0.000 0.456 17 D N 0.627 121.007 120.400 -0.033 0.000 2.648 17 D HA -0.080 4.543 4.640 -0.028 0.000 0.244 17 D C -1.075 175.205 176.300 -0.033 0.000 1.244 17 D CA 0.180 54.158 54.000 -0.035 0.000 0.772 17 D CB 2.010 42.781 40.800 -0.049 0.000 1.379 17 D HN 0.086 8.437 8.370 -0.032 0.000 0.428 18 K N 1.413 121.796 120.400 -0.028 0.000 3.041 18 K HA 0.091 4.397 4.320 -0.023 0.000 0.243 18 K C -0.500 176.083 176.600 -0.028 0.000 1.167 18 K CA 0.012 56.284 56.287 -0.024 0.000 1.235 18 K CB -0.457 32.032 32.500 -0.019 0.000 1.205 18 K HN 0.288 8.522 8.250 -0.026 0.000 0.448 19 R N -4.376 116.101 120.500 -0.038 0.000 2.254 19 R HA 0.021 4.340 4.340 -0.035 0.000 0.193 19 R C 0.414 176.688 176.300 -0.043 0.000 0.929 19 R CA -0.160 55.915 56.100 -0.042 0.000 1.038 19 R CB 0.124 30.391 30.300 -0.054 0.000 1.009 19 R HN -0.758 7.393 8.270 -0.043 0.093 0.512 20 L N 2.111 123.308 121.223 -0.044 0.000 2.638 20 L HA -0.221 4.090 4.340 -0.048 0.000 0.273 20 L C -0.398 176.455 176.870 -0.029 0.000 1.147 20 L CA 0.657 55.473 54.840 -0.040 0.000 0.941 20 L CB -0.947 41.090 42.059 -0.036 0.000 1.251 20 L HN -0.564 7.639 8.230 -0.044 0.000 0.479 21 R N 2.993 123.476 120.500 -0.028 0.000 2.873 21 R HA 0.280 4.611 4.340 -0.015 0.000 0.264 21 R C 0.400 176.692 176.300 -0.014 0.000 1.026 21 R CA -1.308 54.781 56.100 -0.019 0.000 1.002 21 R CB 3.151 33.440 30.300 -0.019 0.000 1.174 21 R HN -0.098 8.151 8.270 -0.035 0.000 0.488 22 T N 0.309 114.859 114.554 -0.006 0.000 2.698 22 T HA -0.084 4.268 4.350 0.003 0.000 0.260 22 T C -0.174 174.529 174.700 0.006 0.000 1.044 22 T CA 2.070 64.172 62.100 0.002 0.000 1.149 22 T CB -0.095 68.777 68.868 0.007 0.000 0.864 22 T HN 0.002 8.239 8.240 -0.005 0.000 0.419 23 T N 3.574 118.132 114.554 0.005 0.000 2.856 23 T HA -0.060 4.303 4.350 0.022 0.000 0.306 23 T C -0.519 174.179 174.700 -0.003 0.000 1.062 23 T CA 0.337 62.443 62.100 0.010 0.000 1.083 23 T CB 0.852 69.727 68.868 0.011 0.000 0.984 23 T HN -0.420 7.822 8.240 0.003 0.000 0.542 24 I N 0.246 120.816 120.570 -0.001 0.000 2.797 24 I HA 0.028 4.165 4.170 -0.055 0.000 0.310 24 I C 0.206 176.309 176.117 -0.024 0.000 0.990 24 I CA -0.550 60.730 61.300 -0.034 0.000 1.228 24 I CB 1.113 39.077 38.000 -0.059 0.000 1.406 24 I HN 0.107 8.329 8.210 0.020 0.000 0.534 25 T N 0.588 115.116 114.554 -0.043 0.000 2.918 25 T HA 0.481 4.825 4.350 -0.009 0.000 0.286 25 T C -0.709 173.982 174.700 -0.015 0.000 1.026 25 T CA -3.660 58.426 62.100 -0.024 0.000 1.031 25 T CB 0.663 69.513 68.868 -0.030 0.000 1.046 25 T HN -0.120 8.077 8.240 -0.073 0.000 0.479 26 P HA -0.042 4.408 4.420 0.051 0.000 0.230 26 P C 0.294 177.605 177.300 0.020 0.000 1.158 26 P CA 1.681 64.797 63.100 0.027 0.000 0.769 26 P CB 0.280 31.996 31.700 0.027 0.000 0.807 27 E N -3.286 116.914 120.200 -0.001 0.000 2.364 27 E HA 0.023 4.377 4.350 0.007 0.000 0.196 27 E C 1.445 178.032 176.600 -0.021 0.000 0.990 27 E CA 1.649 58.046 56.400 -0.005 0.000 0.886 27 E CB -0.443 29.251 29.700 -0.010 0.000 0.866 27 E HN 0.425 8.720 8.360 -0.009 0.060 0.493 28 Q N -0.329 119.443 119.800 -0.047 0.000 2.165 28 Q HA -0.095 4.202 4.340 -0.071 0.000 0.197 28 Q C 2.360 178.279 176.000 -0.134 0.000 0.952 28 Q CA 2.081 57.831 55.803 -0.088 0.000 0.848 28 Q CB 0.633 29.305 28.738 -0.111 0.000 0.931 28 Q HN -0.642 7.489 8.270 -0.044 0.113 0.470 29 L N -0.846 120.291 121.223 -0.144 0.000 1.991 29 L HA -0.529 3.486 4.340 -0.543 0.000 0.221 29 L C 1.629 178.458 176.870 -0.068 0.000 1.079 29 L CA 3.705 58.410 54.840 -0.225 0.000 0.778 29 L CB -0.352 41.712 42.059 0.008 0.000 0.893 29 L HN 0.107 8.279 8.230 -0.097 0.000 0.437 30 E N -2.516 117.743 120.200 0.098 0.000 2.132 30 E HA -0.455 4.047 4.350 0.254 0.000 0.218 30 E C 2.381 179.036 176.600 0.092 0.000 1.058 30 E CA 2.935 59.421 56.400 0.143 0.000 0.882 30 E CB -1.121 28.625 29.700 0.077 0.000 0.774 30 E HN -0.040 8.368 8.360 0.080 0.000 0.467 31 I N -1.130 119.448 120.570 0.013 0.000 2.151 31 I HA -0.508 3.691 4.170 0.049 0.000 0.243 31 I C 1.981 178.101 176.117 0.005 0.000 1.080 31 I CA 3.837 65.145 61.300 0.013 0.000 1.339 31 I CB -0.487 37.504 38.000 -0.014 0.000 1.039 31 I HN -0.663 7.541 8.210 -0.009 0.000 0.409 32 L N -1.187 119.940 121.223 -0.159 0.000 2.012 32 L HA -0.504 3.836 4.340 0.000 0.000 0.210 32 L C 2.245 179.015 176.870 -0.167 0.000 1.073 32 L CA 3.200 57.861 54.840 -0.299 0.000 0.748 32 L CB -0.900 40.537 42.059 -1.036 0.000 0.891 32 L HN -0.791 7.229 8.230 -0.228 0.073 0.431 33 Y N -1.768 118.493 120.300 -0.066 0.000 2.128 33 Y HA -0.522 4.250 4.550 0.371 0.000 0.284 33 Y C 2.658 178.669 175.900 0.184 0.000 1.154 33 Y CA 3.879 62.085 58.100 0.177 0.000 1.149 33 Y CB -0.868 37.681 38.460 0.148 0.000 0.976 33 Y HN 0.396 8.450 8.280 -0.194 0.110 0.505 34 Q N -2.106 117.858 119.800 0.273 0.000 2.124 34 Q HA -0.301 4.148 4.340 0.181 0.000 0.202 34 Q C 2.955 179.068 176.000 0.189 0.000 0.977 34 Q CA 2.778 58.696 55.803 0.191 0.000 0.850 34 Q CB -0.617 28.200 28.738 0.132 0.000 0.901 34 Q HN 0.298 8.710 8.270 0.237 0.000 0.429 35 K N -0.838 119.696 120.400 0.223 0.000 2.155 35 K HA -0.211 4.229 4.320 0.200 0.000 0.203 35 K C 2.351 179.168 176.600 0.363 0.000 1.052 35 K CA 2.205 58.657 56.287 0.275 0.000 0.948 35 K CB -0.121 32.574 32.500 0.325 0.000 0.728 35 K HN 0.030 8.325 8.250 0.206 0.079 0.448 36 Y N 2.507 122.931 120.300 0.207 0.000 2.153 36 Y HA -0.159 4.772 4.550 0.232 -0.242 0.289 36 Y C 2.132 178.096 175.900 0.107 0.000 1.127 36 Y CA 3.174 61.318 58.100 0.074 0.000 1.131 36 Y CB 0.086 38.427 38.460 -0.198 0.000 0.995 36 Y HN 0.116 8.417 8.280 0.386 0.211 0.505 37 L N -4.552 116.707 121.223 0.059 0.000 2.081 37 L HA -0.343 3.885 4.340 -0.187 0.000 0.212 37 L C 1.881 178.703 176.870 -0.079 0.000 1.080 37 L CA 2.899 57.709 54.840 -0.050 0.000 0.754 37 L CB -0.074 42.038 42.059 0.087 0.000 0.893 37 L HN 0.045 8.449 8.230 0.289 0.000 0.433 38 L N -8.236 112.989 121.223 0.003 0.000 2.249 38 L HA 0.048 4.384 4.340 -0.007 0.000 0.207 38 L C 0.297 177.170 176.870 0.005 0.000 1.090 38 L CA 1.334 56.181 54.840 0.011 0.000 0.802 38 L CB 0.767 42.856 42.059 0.049 0.000 0.947 38 L HN -0.915 7.341 8.230 0.065 0.012 0.453 39 D N -0.512 119.913 120.400 0.042 0.000 2.421 39 D HA 0.247 4.906 4.640 0.030 0.000 0.254 39 D C -0.947 175.428 176.300 0.125 0.000 1.238 39 D CA -0.265 53.784 54.000 0.082 0.000 0.919 39 D CB 1.516 42.401 40.800 0.142 0.000 1.152 39 D HN -0.063 8.163 8.370 0.080 0.192 0.552 40 S N 3.465 119.145 115.700 -0.032 0.000 2.524 40 S HA 0.101 4.626 4.470 0.092 0.000 0.215 40 S C -0.850 173.866 174.600 0.193 0.000 0.986 40 S CA 0.304 58.480 58.200 -0.040 0.000 0.911 40 S CB 1.151 64.116 63.200 -0.393 0.000 0.805 40 S HN 0.391 8.665 8.310 -0.061 0.000 0.501 41 N N -0.385 118.398 118.700 0.138 0.000 2.610 41 N HA 0.385 5.217 4.740 0.152 0.000 0.307 41 N C -2.752 172.815 175.510 0.095 0.000 1.813 41 N CA -1.491 51.630 53.050 0.118 0.000 0.901 41 N CB 1.645 40.171 38.487 0.064 0.000 1.354 41 N HN -0.876 7.672 8.380 0.098 -0.110 0.491 42 P HA 0.089 4.531 4.420 0.036 0.000 0.272 42 P C -1.162 176.143 177.300 0.009 0.000 1.240 42 P CA -0.355 62.770 63.100 0.042 0.000 0.791 42 P CB 0.933 32.630 31.700 -0.005 0.000 0.978 43 T N 0.007 114.554 114.554 -0.011 0.000 2.943 43 T HA 0.026 4.375 4.350 -0.003 0.000 0.284 43 T C 1.419 176.101 174.700 -0.030 0.000 1.015 43 T CA -2.372 59.720 62.100 -0.013 0.000 1.042 43 T CB 1.956 70.818 68.868 -0.009 0.000 1.055 43 T HN 0.154 8.386 8.240 -0.014 0.000 0.500 44 R N 3.979 124.466 120.500 -0.022 0.000 2.165 44 R HA -0.417 3.903 4.340 -0.033 0.000 0.254 44 R C 1.838 178.123 176.300 -0.026 0.000 1.153 44 R CA 3.835 59.920 56.100 -0.025 0.000 0.971 44 R CB -0.536 29.756 30.300 -0.013 0.000 0.878 44 R HN 0.572 8.835 8.270 -0.012 0.000 0.449 45 K N -0.538 119.849 120.400 -0.021 0.000 2.001 45 K HA -0.266 4.049 4.320 -0.009 0.000 0.214 45 K C 2.482 179.077 176.600 -0.007 0.000 1.050 45 K CA 2.695 58.973 56.287 -0.015 0.000 0.934 45 K CB -0.681 31.806 32.500 -0.022 0.000 0.718 45 K HN -0.484 7.744 8.250 -0.019 0.011 0.443 46 M N -1.373 118.212 119.600 -0.026 0.000 2.065 46 M HA -0.406 4.073 4.480 -0.001 0.000 0.259 46 M C 2.039 178.315 176.300 -0.040 0.000 1.071 46 M CA 3.411 58.697 55.300 -0.024 0.000 1.109 46 M CB -0.728 31.845 32.600 -0.044 0.000 1.313 46 M HN -0.551 7.720 8.290 -0.033 0.000 0.408 47 L N -1.831 119.322 121.223 -0.117 0.000 2.089 47 L HA -0.485 3.675 4.340 -0.301 0.000 0.213 47 L C 2.459 179.283 176.870 -0.076 0.000 1.079 47 L CA 3.209 57.942 54.840 -0.177 0.000 0.758 47 L CB -1.024 40.929 42.059 -0.177 0.000 0.891 47 L HN -0.264 7.899 8.230 -0.112 0.000 0.433 48 D N -2.042 118.344 120.400 -0.023 0.000 2.097 48 D HA -0.311 4.328 4.640 -0.001 0.000 0.197 48 D C 1.779 178.107 176.300 0.046 0.000 0.984 48 D CA 3.429 57.435 54.000 0.009 0.000 0.826 48 D CB 0.248 41.054 40.800 0.009 0.000 0.973 48 D HN -0.136 8.122 8.370 -0.025 0.098 0.460 49 H N 0.443 119.495 119.070 -0.029 0.000 2.270 49 H HA -0.348 4.201 4.556 -0.013 0.000 0.299 49 H C 2.328 177.677 175.328 0.035 0.000 1.077 49 H CA 3.897 59.941 56.048 -0.007 0.000 1.294 49 H CB 0.309 30.053 29.762 -0.030 0.000 1.371 49 H HN -0.423 7.873 8.280 0.135 0.065 0.491 50 I N -0.966 119.678 120.570 0.124 0.000 2.145 50 I HA -0.540 3.861 4.170 0.096 -0.173 0.244 50 I C 1.865 177.968 176.117 -0.024 0.000 1.075 50 I CA 4.369 65.699 61.300 0.050 0.000 1.332 50 I CB -0.121 37.888 38.000 0.015 0.000 1.033 50 I HN 0.427 8.737 8.210 0.166 0.000 0.410 51 A N -2.810 119.990 122.820 -0.032 0.000 2.070 51 A HA -0.343 3.940 4.320 -0.062 0.000 0.220 51 A C 1.128 178.688 177.584 -0.041 0.000 1.159 51 A CA 2.594 54.605 52.037 -0.043 0.000 0.656 51 A CB -0.939 18.040 19.000 -0.035 0.000 0.800 51 A HN -0.245 7.887 8.150 -0.029 0.000 0.453 52 H N -1.053 117.932 119.070 -0.141 0.000 2.415 52 H HA -0.130 4.357 4.556 -0.116 0.000 0.297 52 H C 1.774 176.991 175.328 -0.184 0.000 1.048 52 H CA 3.149 59.098 56.048 -0.164 0.000 1.365 52 H CB 0.772 30.410 29.762 -0.207 0.000 1.421 52 H HN 0.131 8.228 8.280 0.024 0.197 0.533 53 E N -1.405 118.721 120.200 -0.124 0.000 2.112 53 E HA -0.210 4.070 4.350 -0.116 0.000 0.190 53 E C 1.335 177.872 176.600 -0.105 0.000 0.979 53 E CA 2.026 58.354 56.400 -0.120 0.000 0.814 53 E CB 0.325 29.969 29.700 -0.093 0.000 0.762 53 E HN -0.223 7.971 8.360 -0.121 0.093 0.460 54 V N -2.793 117.066 119.914 -0.092 0.000 2.871 54 V HA -0.166 3.911 4.120 -0.073 0.000 0.256 54 V C 0.509 176.538 176.094 -0.107 0.000 1.082 54 V CA 1.323 63.570 62.300 -0.088 0.000 1.105 54 V CB 0.473 32.243 31.823 -0.088 0.000 0.713 54 V HN -0.240 7.900 8.190 -0.084 0.000 0.473 55 G N -0.855 107.864 108.800 -0.135 0.000 2.248 55 G HA2 -0.338 3.513 3.960 -0.182 0.000 0.263 55 G HA3 -0.338 3.544 3.960 -0.131 0.000 0.263 55 G C -1.410 173.427 174.900 -0.104 0.000 1.082 55 G CA 0.159 45.174 45.100 -0.141 0.000 0.863 55 G HN -0.666 7.505 8.290 -0.146 0.030 0.495 56 L N -1.597 119.569 121.223 -0.094 0.000 2.386 56 L HA 0.314 4.612 4.340 -0.070 0.000 0.271 56 L C -1.541 175.296 176.870 -0.055 0.000 0.993 56 L CA -1.913 52.881 54.840 -0.077 0.000 0.819 56 L CB 3.354 45.354 42.059 -0.097 0.000 1.294 56 L HN -0.569 7.602 8.230 -0.098 0.000 0.414 57 K N 4.587 124.964 120.400 -0.038 0.000 2.401 57 K HA -0.297 4.010 4.320 -0.021 0.000 0.267 57 K C 1.296 177.888 176.600 -0.013 0.000 1.140 57 K CA 1.131 57.406 56.287 -0.020 0.000 1.199 57 K CB -0.230 32.265 32.500 -0.008 0.000 0.822 57 K HN 0.491 8.717 8.250 -0.039 0.000 0.488 58 K N 6.412 126.806 120.400 -0.010 0.000 2.052 58 K HA -0.479 3.829 4.320 -0.019 0.000 0.215 58 K C 2.269 178.871 176.600 0.003 0.000 1.053 58 K CA 4.276 60.558 56.287 -0.008 0.000 0.934 58 K CB -0.102 32.396 32.500 -0.002 0.000 0.717 58 K HN 0.578 8.822 8.250 -0.010 0.000 0.450 59 R N -2.089 118.419 120.500 0.012 0.000 2.094 59 R HA -0.266 4.090 4.340 0.026 0.000 0.239 59 R C 2.265 178.596 176.300 0.052 0.000 1.137 59 R CA 2.871 58.987 56.100 0.027 0.000 0.943 59 R CB -0.916 29.398 30.300 0.023 0.000 0.850 59 R HN 0.167 8.443 8.270 0.008 -0.001 0.433 60 V N -1.338 118.604 119.914 0.048 0.000 2.392 60 V HA -0.448 3.730 4.120 0.097 0.000 0.249 60 V C 2.271 178.444 176.094 0.131 0.000 1.059 60 V CA 3.988 66.335 62.300 0.079 0.000 1.051 60 V CB -0.127 31.720 31.823 0.041 0.000 0.658 60 V HN -0.675 7.467 8.190 0.028 0.065 0.455 61 V N -1.023 118.937 119.914 0.076 0.000 2.591 61 V HA -0.493 3.709 4.120 0.136 0.000 0.249 61 V C 1.529 177.723 176.094 0.166 0.000 1.053 61 V CA 4.302 66.663 62.300 0.100 0.000 1.068 61 V CB -0.226 31.585 31.823 -0.020 0.000 0.689 61 V HN -0.111 7.992 8.190 0.032 0.106 0.462 62 Q N 0.626 120.475 119.800 0.082 0.000 2.049 62 Q HA -0.257 4.057 4.340 -0.044 0.000 0.198 62 Q C 2.331 178.434 176.000 0.171 0.000 0.971 62 Q CA 3.535 59.372 55.803 0.057 0.000 0.833 62 Q CB 0.218 28.968 28.738 0.021 0.000 0.896 62 Q HN -0.001 8.101 8.270 0.058 0.203 0.434 63 V N -0.026 119.986 119.914 0.164 0.000 2.358 63 V HA -0.462 3.726 4.120 0.112 0.000 0.246 63 V C 1.340 177.551 176.094 0.194 0.000 1.047 63 V CA 4.159 66.547 62.300 0.146 0.000 1.035 63 V CB -0.343 31.538 31.823 0.098 0.000 0.658 63 V HN 0.257 8.528 8.190 0.135 0.000 0.452 64 W N 0.266 121.611 121.300 0.075 0.000 2.321 64 W HA -0.433 4.201 4.660 -0.045 0.000 0.285 64 W C 1.043 177.551 176.519 -0.019 0.000 1.213 64 W CA 4.287 61.641 57.345 0.015 0.000 1.205 64 W CB 0.035 29.501 29.460 0.010 0.000 1.134 64 W HN -0.243 8.174 8.180 0.395 0.000 0.549 65 F N -2.458 117.580 119.950 0.148 0.000 2.179 65 F HA -0.396 4.061 4.527 -0.116 0.000 0.292 65 F C 1.686 177.447 175.800 -0.065 0.000 1.089 65 F CA 3.588 61.617 58.000 0.049 0.000 1.295 65 F CB 0.041 39.179 39.000 0.230 0.000 1.041 65 F HN -0.831 7.737 8.300 0.691 0.147 0.487 66 Q N -0.173 119.737 119.800 0.184 0.000 2.170 66 Q HA -0.474 3.935 4.340 0.114 0.000 0.203 66 Q C 2.083 178.065 176.000 -0.030 0.000 0.976 66 Q CA 3.382 59.235 55.803 0.083 0.000 0.858 66 Q CB -0.424 28.361 28.738 0.078 0.000 0.907 66 Q HN -0.395 8.025 8.270 0.251 0.000 0.433 67 N N -0.308 118.323 118.700 -0.114 0.000 2.135 67 N HA -0.126 4.543 4.740 -0.118 0.000 0.186 67 N C 2.285 177.615 175.510 -0.299 0.000 1.027 67 N CA 2.867 55.803 53.050 -0.190 0.000 0.849 67 N CB -0.197 38.157 38.487 -0.221 0.000 1.002 67 N HN 0.378 8.680 8.380 -0.092 0.023 0.425 68 T N 3.227 117.455 114.554 -0.544 0.000 2.720 68 T HA -0.376 3.621 4.350 -0.587 0.000 0.268 68 T C 1.608 176.124 174.700 -0.308 0.000 1.037 68 T CA 4.599 66.297 62.100 -0.670 0.000 1.144 68 T CB -0.314 67.710 68.868 -1.407 0.000 0.864 68 T HN -0.582 7.271 8.240 -0.645 0.000 0.444 69 R N 0.869 121.285 120.500 -0.139 0.000 2.082 69 R HA -0.293 4.156 4.340 0.182 0.000 0.234 69 R C 2.272 178.575 176.300 0.005 0.000 1.136 69 R CA 3.837 59.975 56.100 0.062 0.000 0.935 69 R CB -0.213 30.159 30.300 0.120 0.000 0.842 69 R HN -0.170 7.991 8.270 -0.182 0.000 0.430 70 A N -1.798 121.004 122.820 -0.029 0.000 1.927 70 A HA -0.328 3.987 4.320 -0.008 0.000 0.220 70 A C 2.522 180.084 177.584 -0.037 0.000 1.185 70 A CA 3.084 55.104 52.037 -0.028 0.000 0.639 70 A CB -0.923 18.054 19.000 -0.038 0.000 0.820 70 A HN -0.482 7.643 8.150 -0.042 0.000 0.451 71 R N -2.773 117.686 120.500 -0.068 0.000 2.066 71 R HA -0.283 4.026 4.340 -0.051 0.000 0.232 71 R C 1.985 178.265 176.300 -0.033 0.000 1.131 71 R CA 3.160 59.221 56.100 -0.064 0.000 0.955 71 R CB -0.123 30.113 30.300 -0.107 0.000 0.851 71 R HN -0.688 7.422 8.270 -0.104 0.097 0.432 72 E N -2.950 117.241 120.200 -0.015 0.000 2.085 72 E HA -0.230 4.131 4.350 0.017 0.000 0.194 72 E C 1.498 178.109 176.600 0.018 0.000 0.994 72 E CA 2.202 58.616 56.400 0.024 0.000 0.801 72 E CB 0.262 30.016 29.700 0.090 0.000 0.743 72 E HN -0.204 8.071 8.360 -0.030 0.067 0.453 73 R N -3.727 116.783 120.500 0.016 0.000 2.073 73 R HA -0.109 4.239 4.340 0.013 0.000 0.229 73 R C 0.897 177.199 176.300 0.003 0.000 1.120 73 R CA 1.010 57.116 56.100 0.011 0.000 0.967 73 R CB 0.240 30.548 30.300 0.014 0.000 0.862 73 R HN -0.156 8.124 8.270 0.017 0.000 0.436 74 K N 2.379 122.776 120.400 -0.004 0.000 2.366 74 K HA -0.273 4.043 4.320 -0.006 0.000 0.272 74 K C -0.443 176.154 176.600 -0.006 0.000 1.151 74 K CA 0.561 56.843 56.287 -0.008 0.000 1.173 74 K CB -0.268 32.223 32.500 -0.015 0.000 0.853 74 K HN -0.366 7.773 8.250 -0.007 0.107 0.473 75 S N 4.201 119.899 115.700 -0.004 0.000 2.571 75 S HA -0.237 4.232 4.470 -0.002 0.000 0.298 75 S C 0.726 175.323 174.600 -0.005 0.000 1.280 75 S CA 2.105 60.303 58.200 -0.003 0.000 1.052 75 S CB 0.181 63.380 63.200 -0.003 0.000 0.799 75 S HN 0.092 8.400 8.310 -0.003 0.000 0.501 76 G N 3.852 112.650 108.800 -0.004 0.000 2.766 76 G HA2 -0.138 3.819 3.960 -0.005 0.000 0.208 76 G HA3 -0.138 3.818 3.960 -0.007 0.000 0.208 76 G C -2.466 172.431 174.900 -0.006 0.000 0.991 76 G CA -0.723 44.373 45.100 -0.005 0.000 1.212 76 G HN 0.134 8.423 8.290 -0.003 0.000 0.617 77 P HA 0.165 4.583 4.420 -0.003 0.000 0.271 77 P C -0.829 176.468 177.300 -0.005 0.000 1.218 77 P CA -0.440 62.658 63.100 -0.004 0.000 0.780 77 P CB 1.309 33.008 31.700 -0.002 0.000 0.901 78 S N 2.588 118.284 115.700 -0.006 0.000 2.594 78 S HA 0.133 4.599 4.470 -0.007 0.000 0.322 78 S C -0.334 174.262 174.600 -0.008 0.000 1.085 78 S CA -0.401 57.794 58.200 -0.008 0.000 1.116 78 S CB 0.389 63.583 63.200 -0.010 0.000 0.979 78 S HN 0.219 8.526 8.310 -0.005 0.000 0.465 79 S N 7.493 123.189 115.700 -0.007 0.000 2.409 79 S HA 0.150 4.616 4.470 -0.008 0.000 0.308 79 S C 0.697 175.291 174.600 -0.009 0.000 1.080 79 S CA -0.199 57.997 58.200 -0.007 0.000 1.081 79 S CB 0.451 63.647 63.200 -0.006 0.000 1.009 79 S HN 0.395 8.701 8.310 -0.006 0.000 0.502 80 G N 0.000 108.793 108.800 -0.011 0.000 5.446 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 80 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 80 G HN 0.000 8.283 8.290 -0.012 0.000 0.925