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 1v5t_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLPI IVKWGGQEYS VTTLSEDDTV LDLKQFLKTL TGVLPERQKL DATA SEQUENCE LGLKVKGKPA ENDVKLGALK LKPNTKIMMM GTRESGPSSG 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 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N -1.649 114.053 115.700 0.004 0.000 3.324 2 S HA 0.219 4.691 4.470 0.003 0.000 0.229 2 S C -0.106 174.497 174.600 0.004 0.000 1.043 2 S CA 0.418 58.620 58.200 0.004 0.000 1.107 2 S CB 0.845 64.048 63.200 0.004 0.000 1.057 2 S HN 0.524 8.837 8.310 0.005 0.000 0.418 3 S N 2.608 118.311 115.700 0.005 0.000 2.621 3 S HA 0.331 4.803 4.470 0.004 0.000 0.302 3 S C 0.385 174.988 174.600 0.005 0.000 1.093 3 S CA -0.481 57.722 58.200 0.005 0.000 1.017 3 S CB 1.924 65.128 63.200 0.006 0.000 1.077 3 S HN -0.375 7.938 8.310 0.005 0.000 0.517 4 G N 1.627 110.430 108.800 0.005 0.000 3.223 4 G HA2 0.125 4.088 3.960 0.006 0.000 0.198 4 G HA3 0.125 4.088 3.960 0.004 0.000 0.198 4 G C -0.092 174.812 174.900 0.006 0.000 1.980 4 G CA -0.353 44.750 45.100 0.005 0.000 0.828 4 G HN 0.187 8.479 8.290 0.004 0.000 0.680 5 S N -1.842 113.861 115.700 0.005 0.000 2.739 5 S HA 0.270 4.744 4.470 0.007 0.000 0.306 5 S C -0.645 173.957 174.600 0.004 0.000 1.115 5 S CA -0.733 57.471 58.200 0.005 0.000 0.985 5 S CB 0.812 64.015 63.200 0.005 0.000 1.133 5 S HN -0.085 8.228 8.310 0.004 0.000 0.541 6 S N -0.011 115.691 115.700 0.003 0.000 4.738 6 S HA 0.102 4.572 4.470 0.000 0.000 0.176 6 S C -1.193 173.406 174.600 -0.001 0.000 1.108 6 S CA 0.894 59.095 58.200 0.001 0.000 1.277 6 S CB 0.095 63.295 63.200 0.001 0.000 1.680 6 S HN 0.435 8.748 8.310 0.004 0.000 0.502 7 G N 1.053 109.853 108.800 0.000 0.000 3.175 7 G HA2 0.253 4.210 3.960 -0.006 0.000 0.153 7 G HA3 0.253 4.211 3.960 -0.004 0.000 0.153 7 G C -2.089 172.812 174.900 0.002 0.000 1.216 7 G CA -0.482 44.616 45.100 -0.002 0.000 0.943 7 G HN -0.438 7.854 8.290 0.003 0.000 0.611 8 L N 1.837 123.061 121.223 0.002 0.000 2.442 8 L HA 0.543 4.889 4.340 0.009 0.000 0.261 8 L C -2.338 174.541 176.870 0.016 0.000 1.000 8 L CA -2.375 52.469 54.840 0.007 0.000 0.882 8 L CB 2.669 44.730 42.059 0.003 0.000 1.207 8 L HN 0.221 8.450 8.230 -0.002 0.000 0.443 9 P HA 0.510 5.156 4.420 0.041 -0.202 0.279 9 P C -1.131 176.193 177.300 0.041 0.000 1.239 9 P CA -0.888 62.233 63.100 0.035 0.000 0.789 9 P CB 0.788 32.507 31.700 0.033 0.000 0.933 10 I N 1.511 122.115 120.570 0.057 0.000 2.730 10 I HA 0.190 4.389 4.170 0.048 0.000 0.298 10 I C -1.664 174.498 176.117 0.076 0.000 1.089 10 I CA -0.707 60.629 61.300 0.060 0.000 1.041 10 I CB 4.528 42.565 38.000 0.061 0.000 1.235 10 I HN 0.758 8.899 8.210 0.070 0.111 0.423 11 I N 3.322 123.935 120.570 0.072 0.000 2.582 11 I HA 0.873 5.341 4.170 0.108 -0.233 0.292 11 I C -1.126 175.048 176.117 0.095 0.000 1.066 11 I CA -1.424 59.929 61.300 0.088 0.000 1.053 11 I CB 3.676 41.719 38.000 0.071 0.000 1.241 11 I HN -0.244 8.001 8.210 0.060 0.000 0.421 12 V N 5.242 125.239 119.914 0.139 0.000 2.914 12 V HA 0.596 4.932 4.120 0.092 -0.160 0.314 12 V C -1.180 175.044 176.094 0.216 0.000 1.084 12 V CA -2.177 60.203 62.300 0.133 0.000 0.963 12 V CB 3.658 35.519 31.823 0.064 0.000 1.025 12 V HN 1.080 9.269 8.190 0.186 0.112 0.432 13 K N 3.461 123.972 120.400 0.186 0.000 2.507 13 K HA 0.665 5.355 4.320 0.274 -0.206 0.253 13 K C -1.972 174.803 176.600 0.292 0.000 0.969 13 K CA -1.026 55.395 56.287 0.224 0.000 0.908 13 K CB 2.288 34.871 32.500 0.137 0.000 1.127 13 K HN 0.380 8.710 8.250 0.134 0.000 0.437 14 W N 7.554 128.940 121.300 0.143 0.000 2.318 14 W HA 0.169 4.845 4.660 0.026 0.000 0.315 14 W C 0.430 177.007 176.519 0.096 0.000 1.033 14 W CA -1.461 55.936 57.345 0.086 0.000 1.275 14 W CB 1.500 30.986 29.460 0.043 0.000 1.250 14 W HN 0.875 9.280 8.180 0.548 0.104 0.421 15 G N 9.277 118.053 108.800 -0.040 0.000 4.011 15 G HA2 -0.567 3.324 3.960 -0.115 0.000 0.348 15 G HA3 -0.567 3.178 3.960 -0.357 0.000 0.348 15 G C -0.561 174.299 174.900 -0.066 0.000 1.310 15 G CA 1.694 46.695 45.100 -0.166 0.000 1.056 15 G HN 0.352 8.698 8.290 0.092 0.000 0.728 16 G N 2.189 110.941 108.800 -0.080 0.000 4.238 16 G HA2 0.295 4.249 3.960 -0.010 0.000 0.292 16 G HA3 0.295 4.222 3.960 -0.056 0.000 0.292 16 G C -1.250 173.648 174.900 -0.003 0.000 1.036 16 G CA 0.036 45.116 45.100 -0.034 0.000 0.812 16 G HN -0.275 7.928 8.290 -0.146 0.000 0.489 17 Q N -0.638 119.203 119.800 0.068 0.000 2.397 17 Q HA 0.301 4.639 4.340 -0.004 0.000 0.275 17 Q C -2.001 174.098 176.000 0.166 0.000 1.090 17 Q CA -1.142 54.708 55.803 0.078 0.000 0.809 17 Q CB 4.517 33.315 28.738 0.101 0.000 1.362 17 Q HN 0.239 8.455 8.270 0.120 0.126 0.431 18 E N 1.290 121.498 120.200 0.014 0.000 2.176 18 E HA 0.798 5.514 4.350 0.244 -0.219 0.267 18 E C -0.828 175.742 176.600 -0.050 0.000 0.893 18 E CA -1.248 55.203 56.400 0.086 0.000 0.761 18 E CB 2.339 32.065 29.700 0.044 0.000 1.133 18 E HN 0.321 8.624 8.360 -0.095 0.000 0.409 19 Y N 4.082 124.415 120.300 0.054 0.000 2.377 19 Y HA 0.233 4.797 4.550 0.023 0.000 0.339 19 Y C -0.988 174.930 175.900 0.028 0.000 1.011 19 Y CA -1.193 56.925 58.100 0.029 0.000 1.093 19 Y CB 2.810 41.276 38.460 0.009 0.000 1.201 19 Y HN 1.066 9.503 8.280 0.464 0.122 0.455 20 S N 1.751 117.534 115.700 0.139 0.000 2.509 20 S HA 0.783 5.493 4.470 0.116 -0.170 0.297 20 S C -0.991 173.699 174.600 0.151 0.000 1.118 20 S CA -1.144 57.125 58.200 0.116 0.000 1.074 20 S CB 1.949 65.192 63.200 0.071 0.000 1.038 20 S HN 0.262 8.625 8.310 0.089 0.000 0.498 21 V N 3.712 123.718 119.914 0.153 0.000 2.482 21 V HA 0.278 4.581 4.120 0.305 0.000 0.295 21 V C -0.927 175.246 176.094 0.133 0.000 1.026 21 V CA 0.221 62.648 62.300 0.212 0.000 0.856 21 V CB 3.369 35.337 31.823 0.240 0.000 1.001 21 V HN 0.898 9.063 8.190 0.121 0.097 0.424 22 T N 1.244 115.873 114.554 0.124 0.000 3.672 22 T HA 0.324 4.698 4.350 0.040 0.000 0.296 22 T C 0.245 174.955 174.700 0.017 0.000 0.979 22 T CA -0.403 61.731 62.100 0.057 0.000 1.013 22 T CB 0.441 69.342 68.868 0.055 0.000 1.184 22 T HN 0.550 8.898 8.240 0.179 0.000 0.477 23 T N 0.792 115.326 114.554 -0.034 0.000 3.056 23 T HA 0.024 4.326 4.350 -0.081 0.000 0.241 23 T C -0.662 173.940 174.700 -0.162 0.000 1.006 23 T CA 1.646 63.663 62.100 -0.138 0.000 1.115 23 T CB 0.650 69.327 68.868 -0.317 0.000 0.939 23 T HN 0.117 8.344 8.240 -0.021 0.000 0.462 24 L N -2.061 119.060 121.223 -0.170 0.000 2.387 24 L HA 0.425 4.686 4.340 -0.133 0.000 0.266 24 L C -1.391 175.440 176.870 -0.064 0.000 1.059 24 L CA -1.316 53.447 54.840 -0.130 0.000 0.801 24 L CB 1.492 43.462 42.059 -0.148 0.000 1.223 24 L HN -0.758 7.374 8.230 -0.164 0.000 0.456 25 S N -1.550 114.119 115.700 -0.051 0.000 2.900 25 S HA 0.227 4.684 4.470 -0.022 0.000 0.320 25 S C 0.152 174.738 174.600 -0.023 0.000 1.130 25 S CA -1.268 56.915 58.200 -0.029 0.000 0.863 25 S CB 2.898 66.082 63.200 -0.027 0.000 1.295 25 S HN -0.357 8.182 8.310 -0.058 -0.264 0.596 26 E N -1.435 118.756 120.200 -0.016 0.000 2.097 26 E HA -0.341 4.003 4.350 -0.010 0.000 0.196 26 E C 1.725 178.316 176.600 -0.016 0.000 1.000 26 E CA 2.981 59.374 56.400 -0.013 0.000 0.804 26 E CB -0.147 29.548 29.700 -0.009 0.000 0.740 26 E HN 0.359 8.711 8.360 -0.013 0.000 0.454 27 D N -1.513 118.876 120.400 -0.019 0.000 2.127 27 D HA -0.259 4.371 4.640 -0.017 0.000 0.190 27 D C 0.258 176.544 176.300 -0.024 0.000 1.000 27 D CA 2.357 56.344 54.000 -0.021 0.000 0.839 27 D CB 0.300 41.086 40.800 -0.024 0.000 0.955 27 D HN -0.660 7.699 8.370 -0.020 -0.000 0.446 28 D N -1.906 118.475 120.400 -0.032 0.000 2.406 28 D HA -0.247 4.397 4.640 -0.038 -0.027 0.234 28 D C -0.023 176.261 176.300 -0.027 0.000 1.196 28 D CA 2.615 56.593 54.000 -0.037 0.000 0.881 28 D CB 0.591 41.359 40.800 -0.055 0.000 1.205 28 D HN -0.333 8.015 8.370 -0.036 0.000 0.453 29 T N 0.629 115.168 114.554 -0.025 0.000 2.944 29 T HA 0.173 4.514 4.350 -0.015 0.000 0.284 29 T C 1.284 175.975 174.700 -0.014 0.000 1.010 29 T CA -0.662 61.428 62.100 -0.017 0.000 1.025 29 T CB 1.271 70.130 68.868 -0.016 0.000 1.079 29 T HN 0.692 9.427 8.240 -0.028 -0.512 0.516 30 V N 3.009 122.917 119.914 -0.010 0.000 2.370 30 V HA -0.482 3.635 4.120 -0.005 0.000 0.252 30 V C 1.180 177.269 176.094 -0.007 0.000 1.068 30 V CA 5.225 67.520 62.300 -0.008 0.000 1.061 30 V CB -0.426 31.392 31.823 -0.009 0.000 0.656 30 V HN 0.057 8.241 8.190 -0.010 0.000 0.455 31 L N -0.748 120.469 121.223 -0.010 0.000 1.990 31 L HA -0.492 3.842 4.340 -0.010 0.000 0.213 31 L C 0.950 177.820 176.870 -0.001 0.000 1.072 31 L CA 4.019 58.853 54.840 -0.008 0.000 0.755 31 L CB -0.649 41.404 42.059 -0.010 0.000 0.889 31 L HN -0.570 7.650 8.230 -0.011 0.003 0.432 32 D N -1.102 119.293 120.400 -0.009 0.000 2.126 32 D HA -0.439 4.194 4.640 -0.012 0.000 0.190 32 D C 2.573 178.887 176.300 0.023 0.000 1.001 32 D CA 3.642 57.633 54.000 -0.014 0.000 0.841 32 D CB -0.480 40.290 40.800 -0.049 0.000 0.949 32 D HN -0.407 7.883 8.370 -0.015 0.071 0.446 33 L N -0.205 121.033 121.223 0.025 0.000 1.989 33 L HA -0.366 4.050 4.340 0.126 0.000 0.211 33 L C 1.623 178.536 176.870 0.072 0.000 1.071 33 L CA 3.081 57.963 54.840 0.071 0.000 0.749 33 L CB -0.036 42.046 42.059 0.038 0.000 0.890 33 L HN -0.628 7.534 8.230 0.005 0.071 0.431 34 K N -1.387 119.024 120.400 0.017 0.000 2.020 34 K HA -0.536 3.754 4.320 -0.050 0.000 0.212 34 K C 2.683 179.279 176.600 -0.006 0.000 1.050 34 K CA 3.747 60.022 56.287 -0.019 0.000 0.929 34 K CB -0.324 32.158 32.500 -0.031 0.000 0.714 34 K HN 0.228 8.320 8.250 0.007 0.162 0.443 35 Q N -1.846 117.970 119.800 0.027 0.000 2.112 35 Q HA -0.339 4.006 4.340 0.009 0.000 0.206 35 Q C 2.706 178.771 176.000 0.108 0.000 0.987 35 Q CA 3.139 58.969 55.803 0.045 0.000 0.858 35 Q CB 0.012 28.779 28.738 0.047 0.000 0.905 35 Q HN 0.587 8.743 8.270 0.023 0.128 0.420 36 F N -0.124 119.793 119.950 -0.055 0.000 2.407 36 F HA -0.156 4.349 4.527 -0.037 0.000 0.299 36 F C 1.272 177.026 175.800 -0.076 0.000 1.097 36 F CA 1.540 59.511 58.000 -0.048 0.000 1.422 36 F CB 0.226 39.208 39.000 -0.031 0.000 1.067 36 F HN 0.026 8.281 8.300 0.245 0.192 0.539 37 L N -1.841 119.348 121.223 -0.057 0.000 2.418 37 L HA -0.299 3.855 4.340 -0.311 0.000 0.218 37 L C 1.539 178.235 176.870 -0.290 0.000 1.125 37 L CA 2.084 56.785 54.840 -0.231 0.000 0.835 37 L CB -0.505 41.430 42.059 -0.207 0.000 0.953 37 L HN 0.404 8.391 8.230 0.020 0.255 0.454 38 K N -0.313 119.977 120.400 -0.183 0.000 2.228 38 K HA -0.140 4.266 4.320 -0.227 -0.222 0.202 38 K C 1.109 177.609 176.600 -0.166 0.000 1.051 38 K CA 3.037 59.220 56.287 -0.173 0.000 0.960 38 K CB -0.013 32.428 32.500 -0.098 0.000 0.743 38 K HN -0.261 7.755 8.250 -0.104 0.172 0.458 39 T N -1.155 113.301 114.554 -0.163 0.000 3.031 39 T HA -0.156 4.135 4.350 -0.099 0.000 0.254 39 T C 1.051 175.642 174.700 -0.181 0.000 1.060 39 T CA 1.756 63.770 62.100 -0.143 0.000 1.135 39 T CB -0.196 68.609 68.868 -0.105 0.000 0.896 39 T HN -0.865 7.151 8.240 -0.167 0.124 0.472 40 L N -0.064 120.988 121.223 -0.284 0.000 1.976 40 L HA -0.261 4.000 4.340 -0.132 0.000 0.209 40 L C 1.326 178.167 176.870 -0.049 0.000 1.071 40 L CA 3.127 57.853 54.840 -0.189 0.000 0.746 40 L CB 0.506 42.404 42.059 -0.268 0.000 0.890 40 L HN -0.271 7.747 8.230 -0.353 0.000 0.432 41 T N -7.903 106.424 114.554 -0.378 0.000 2.837 41 T HA -0.134 4.199 4.350 -0.029 0.000 0.248 41 T C 1.044 175.606 174.700 -0.230 0.000 1.033 41 T CA 0.811 62.633 62.100 -0.464 0.000 1.150 41 T CB 1.945 70.021 68.868 -1.320 0.000 0.865 41 T HN -0.592 7.344 8.240 -0.508 0.000 0.425 42 G N 1.021 109.649 108.800 -0.287 0.000 2.189 42 G HA2 -0.182 3.878 3.960 -0.109 0.000 0.113 42 G HA3 -0.182 3.754 3.960 -0.041 0.000 0.113 42 G C -2.216 172.594 174.900 -0.149 0.000 1.038 42 G CA -0.313 44.705 45.100 -0.135 0.000 0.704 42 G HN -0.528 7.537 8.290 -0.375 0.000 0.490 43 V N -0.402 119.357 119.914 -0.259 0.000 2.823 43 V HA 0.287 4.341 4.120 -0.110 0.000 0.312 43 V C -0.874 175.119 176.094 -0.168 0.000 1.072 43 V CA -1.719 60.460 62.300 -0.202 0.000 0.937 43 V CB 3.333 34.983 31.823 -0.288 0.000 1.013 43 V HN -1.094 6.884 8.190 -0.352 0.000 0.430 44 L N 3.154 124.315 121.223 -0.103 0.000 2.516 44 L HA -0.072 4.224 4.340 -0.074 0.000 0.288 44 L C -0.259 176.552 176.870 -0.098 0.000 1.246 44 L CA 0.701 55.493 54.840 -0.080 0.000 0.844 44 L CB -0.855 41.175 42.059 -0.049 0.000 1.106 44 L HN 0.531 8.716 8.230 -0.076 0.000 0.509 45 P HA -0.085 4.276 4.420 -0.098 0.000 0.215 45 P C 0.361 177.626 177.300 -0.060 0.000 1.157 45 P CA 2.141 65.197 63.100 -0.075 0.000 0.856 45 P CB 0.049 31.718 31.700 -0.052 0.000 0.786 46 E N -3.344 116.830 120.200 -0.044 0.000 2.209 46 E HA -0.320 4.012 4.350 -0.030 0.000 0.196 46 E C 0.888 177.468 176.600 -0.033 0.000 0.993 46 E CA 2.295 58.676 56.400 -0.032 0.000 0.819 46 E CB -0.813 28.873 29.700 -0.023 0.000 0.745 46 E HN 0.162 8.498 8.360 -0.040 0.000 0.477 47 R N -2.458 118.017 120.500 -0.042 0.000 2.090 47 R HA -0.035 4.291 4.340 -0.023 0.000 0.219 47 R C 0.740 177.010 176.300 -0.050 0.000 1.100 47 R CA 0.367 56.446 56.100 -0.036 0.000 0.991 47 R CB 0.298 30.578 30.300 -0.032 0.000 0.893 47 R HN -0.541 7.582 8.270 -0.050 0.118 0.443 48 Q N -0.525 119.222 119.800 -0.089 0.000 2.308 48 Q HA -0.286 3.967 4.340 -0.144 0.000 0.313 48 Q C -0.408 175.545 176.000 -0.078 0.000 1.075 48 Q CA 1.452 57.180 55.803 -0.125 0.000 0.995 48 Q CB 0.271 28.899 28.738 -0.183 0.000 1.107 48 Q HN -0.338 7.690 8.270 -0.098 0.183 0.380 49 K N 5.016 125.381 120.400 -0.059 0.000 2.265 49 K HA 0.219 4.523 4.320 -0.027 0.000 0.267 49 K C -1.654 174.931 176.600 -0.026 0.000 0.994 49 K CA -1.888 54.384 56.287 -0.026 0.000 0.860 49 K CB 1.795 34.297 32.500 0.002 0.000 1.099 49 K HN 0.761 8.881 8.250 -0.061 0.093 0.448 50 L N 5.548 126.757 121.223 -0.023 0.000 2.259 50 L HA 0.161 4.489 4.340 -0.020 0.000 0.288 50 L C -0.833 176.038 176.870 0.002 0.000 1.051 50 L CA -0.873 53.957 54.840 -0.016 0.000 0.824 50 L CB 0.023 42.070 42.059 -0.021 0.000 1.206 50 L HN 0.515 8.732 8.230 -0.022 0.000 0.429 51 L N 5.680 126.912 121.223 0.015 0.000 2.265 51 L HA 0.221 4.571 4.340 0.016 0.000 0.289 51 L C -1.179 175.704 176.870 0.023 0.000 1.033 51 L CA -0.536 54.317 54.840 0.021 0.000 0.814 51 L CB 1.518 43.595 42.059 0.031 0.000 1.203 51 L HN 0.758 8.889 8.230 0.020 0.111 0.423 52 G N 4.057 112.868 108.800 0.018 0.000 4.172 52 G HA2 -0.137 3.835 3.960 0.020 0.000 0.204 52 G HA3 -0.137 3.836 3.960 0.021 0.000 0.204 52 G C -1.637 173.271 174.900 0.014 0.000 1.256 52 G CA 0.438 45.549 45.100 0.018 0.000 0.886 52 G HN 0.175 8.474 8.290 0.014 0.000 0.344 53 L N -0.326 120.903 121.223 0.011 0.000 2.283 53 L HA 0.490 4.835 4.340 0.009 0.000 0.281 53 L C -1.319 175.555 176.870 0.006 0.000 1.033 53 L CA -0.922 53.923 54.840 0.008 0.000 0.848 53 L CB -0.329 41.735 42.059 0.008 0.000 1.226 53 L HN -0.353 7.884 8.230 0.010 0.000 0.429 54 K N 2.902 123.306 120.400 0.006 0.000 2.139 54 K HA 0.184 4.506 4.320 0.003 0.000 0.243 54 K C -0.753 175.848 176.600 0.003 0.000 0.983 54 K CA -0.917 55.372 56.287 0.004 0.000 0.890 54 K CB 2.224 34.727 32.500 0.005 0.000 1.090 54 K HN 0.108 8.362 8.250 0.007 0.000 0.445 55 V N 1.592 121.508 119.914 0.002 0.000 2.445 55 V HA 0.125 4.246 4.120 0.002 0.000 0.283 55 V C -1.810 174.285 176.094 0.001 0.000 1.014 55 V CA -0.741 61.560 62.300 0.001 0.000 0.852 55 V CB 1.582 33.405 31.823 0.000 0.000 1.021 55 V HN 0.530 8.588 8.190 0.002 0.133 0.435 56 K N 2.979 123.380 120.400 0.002 0.000 3.356 56 K HA -0.417 3.905 4.320 0.002 0.000 0.270 56 K C 0.041 176.642 176.600 0.002 0.000 0.901 56 K CA 0.503 56.791 56.287 0.002 0.000 0.688 56 K CB -1.773 30.728 32.500 0.001 0.000 1.460 56 K HN 0.584 8.835 8.250 0.002 0.000 0.458 57 G N -2.073 106.729 108.800 0.002 0.000 4.240 57 G HA2 -0.357 3.604 3.960 0.003 0.000 0.254 57 G HA3 -0.357 3.604 3.960 0.002 0.000 0.254 57 G C -1.278 173.623 174.900 0.002 0.000 1.712 57 G CA -0.306 44.796 45.100 0.003 0.000 1.374 57 G HN 0.133 8.425 8.290 0.003 0.000 0.631 58 K N 4.677 125.077 120.400 0.001 0.000 2.185 58 K HA 0.442 4.763 4.320 0.001 0.000 0.271 58 K C -2.125 174.475 176.600 0.000 0.000 1.013 58 K CA -2.916 53.371 56.287 0.001 0.000 0.943 58 K CB -0.011 32.488 32.500 -0.001 0.000 0.998 58 K HN 0.021 8.271 8.250 0.001 0.000 0.468 59 P HA -0.033 4.465 4.420 0.000 -0.078 0.274 59 P C -0.630 176.669 177.300 -0.003 0.000 1.246 59 P CA -0.968 62.132 63.100 -0.001 0.000 0.795 59 P CB 0.645 32.344 31.700 -0.002 0.000 1.006 60 A N -0.926 121.892 122.820 -0.003 0.000 2.609 60 A HA -0.267 4.051 4.320 -0.003 0.000 0.235 60 A C -0.363 177.217 177.584 -0.006 0.000 1.092 60 A CA 1.325 53.360 52.037 -0.004 0.000 0.780 60 A CB 0.320 19.318 19.000 -0.004 0.000 1.031 60 A HN 0.012 8.161 8.150 -0.002 0.000 0.515 61 E N -1.482 118.714 120.200 -0.007 0.000 2.405 61 E HA 0.079 4.423 4.350 -0.009 0.000 0.249 61 E C 1.015 177.609 176.600 -0.010 0.000 1.028 61 E CA -1.064 55.331 56.400 -0.008 0.000 0.897 61 E CB 1.541 31.236 29.700 -0.007 0.000 1.262 61 E HN -0.007 8.349 8.360 -0.006 0.000 0.442 62 N N -1.276 117.418 118.700 -0.011 0.000 2.446 62 N HA -0.189 4.543 4.740 -0.012 0.000 0.179 62 N C -0.209 175.295 175.510 -0.010 0.000 1.054 62 N CA 2.309 55.352 53.050 -0.012 0.000 0.905 62 N CB 0.024 38.503 38.487 -0.013 0.000 0.973 62 N HN 0.515 8.888 8.380 -0.011 0.000 0.448 63 D N -1.611 118.784 120.400 -0.009 0.000 2.388 63 D HA 0.099 4.734 4.640 -0.009 0.000 0.221 63 D C -1.181 175.114 176.300 -0.008 0.000 1.133 63 D CA -0.319 53.675 54.000 -0.008 0.000 0.831 63 D CB -0.233 40.562 40.800 -0.007 0.000 0.962 63 D HN 0.047 8.375 8.370 -0.009 0.037 0.502 64 V N 0.114 120.024 119.914 -0.008 0.000 2.628 64 V HA 0.053 4.169 4.120 -0.006 0.000 0.306 64 V C -1.454 174.636 176.094 -0.007 0.000 1.045 64 V CA -1.831 60.465 62.300 -0.007 0.000 0.905 64 V CB 3.769 35.588 31.823 -0.006 0.000 0.997 64 V HN -0.861 7.157 8.190 -0.008 0.167 0.436 65 K N 4.669 125.064 120.400 -0.007 0.000 2.322 65 K HA -0.020 4.294 4.320 -0.010 0.000 0.283 65 K C 0.794 177.390 176.600 -0.006 0.000 1.042 65 K CA 0.286 56.568 56.287 -0.008 0.000 0.958 65 K CB 0.598 33.093 32.500 -0.008 0.000 0.984 65 K HN 0.357 8.603 8.250 -0.006 0.000 0.473 66 L N 2.927 124.146 121.223 -0.007 0.000 2.141 66 L HA -0.254 4.084 4.340 -0.003 0.000 0.209 66 L C 1.809 178.677 176.870 -0.003 0.000 1.094 66 L CA 2.983 57.821 54.840 -0.004 0.000 0.763 66 L CB -0.179 41.878 42.059 -0.004 0.000 0.908 66 L HN 0.219 8.443 8.230 -0.009 0.000 0.437 67 G N -2.077 106.720 108.800 -0.005 0.000 2.404 67 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.215 67 G HA3 -0.323 3.634 3.960 -0.005 0.000 0.215 67 G C 1.111 176.010 174.900 -0.003 0.000 1.174 67 G CA 1.931 47.028 45.100 -0.004 0.000 0.780 67 G HN -0.552 7.719 8.290 -0.007 0.015 0.537 68 A N 0.825 123.643 122.820 -0.003 0.000 1.958 68 A HA -0.224 4.094 4.320 -0.003 0.000 0.221 68 A C 1.268 178.851 177.584 -0.001 0.000 1.178 68 A CA 2.707 54.743 52.037 -0.003 0.000 0.642 68 A CB -0.909 18.089 19.000 -0.003 0.000 0.816 68 A HN -0.148 7.999 8.150 -0.004 0.000 0.453 69 L N -5.025 116.198 121.223 -0.001 0.000 2.201 69 L HA -0.132 4.208 4.340 0.001 0.000 0.212 69 L C 0.293 177.164 176.870 0.002 0.000 1.105 69 L CA 0.795 55.635 54.840 0.001 0.000 0.775 69 L CB -0.390 41.670 42.059 0.001 0.000 0.913 69 L HN -0.609 7.528 8.230 -0.002 0.092 0.440 70 K N -2.883 117.518 120.400 0.001 0.000 3.419 70 K HA -0.351 3.980 4.320 0.002 -0.011 0.272 70 K C -0.676 175.927 176.600 0.004 0.000 0.973 70 K CA 0.662 56.951 56.287 0.002 0.000 0.749 70 K CB -2.842 29.659 32.500 0.002 0.000 1.403 70 K HN -0.076 8.005 8.250 0.000 0.169 0.456 71 L N -1.511 119.715 121.223 0.005 0.000 2.482 71 L HA -0.053 4.291 4.340 0.007 0.000 0.242 71 L C 0.103 176.979 176.870 0.009 0.000 1.210 71 L CA 0.079 54.924 54.840 0.008 0.000 0.819 71 L CB 0.663 42.727 42.059 0.009 0.000 1.203 71 L HN -0.107 8.126 8.230 0.005 0.000 0.495 72 K N -0.803 119.603 120.400 0.011 0.000 2.087 72 K HA 0.365 4.691 4.320 0.010 0.000 0.255 72 K C -2.220 174.389 176.600 0.014 0.000 0.988 72 K CA -2.345 53.949 56.287 0.012 0.000 0.915 72 K CB -0.252 32.255 32.500 0.012 0.000 1.043 72 K HN 0.098 8.355 8.250 0.012 0.000 0.457 73 P HA 0.048 4.478 4.420 0.017 0.000 0.274 73 P C -0.669 176.643 177.300 0.020 0.000 1.237 73 P CA -0.537 62.573 63.100 0.016 0.000 0.793 73 P CB 0.862 32.571 31.700 0.014 0.000 0.977 74 N N -5.142 113.573 118.700 0.025 0.000 2.686 74 N HA -0.538 4.223 4.740 0.035 0.000 0.249 74 N C -1.368 174.160 175.510 0.030 0.000 1.082 74 N CA 1.316 54.384 53.050 0.029 0.000 0.725 74 N CB -1.484 37.018 38.487 0.025 0.000 1.009 74 N HN 0.142 8.537 8.380 0.025 0.000 0.545 75 T N 2.158 116.729 114.554 0.029 0.000 2.771 75 T HA -0.232 4.134 4.350 0.026 0.000 0.277 75 T C -0.344 174.378 174.700 0.037 0.000 0.919 75 T CA 1.360 63.478 62.100 0.029 0.000 1.163 75 T CB -0.352 68.531 68.868 0.024 0.000 0.876 75 T HN -0.631 7.605 8.240 0.028 0.021 0.545 76 K N 8.471 128.893 120.400 0.038 0.000 2.228 76 K HA -0.094 4.404 4.320 0.056 -0.144 0.284 76 K C -0.122 176.506 176.600 0.046 0.000 1.088 76 K CA 0.209 56.524 56.287 0.047 0.000 0.941 76 K CB -1.097 31.429 32.500 0.044 0.000 1.158 76 K HN 0.048 8.317 8.250 0.033 0.000 0.438 77 I N -0.036 120.565 120.570 0.051 0.000 2.924 77 I HA 0.225 4.418 4.170 0.040 0.000 0.316 77 I C -1.788 174.365 176.117 0.060 0.000 1.014 77 I CA -2.220 59.107 61.300 0.045 0.000 1.106 77 I CB 2.168 40.188 38.000 0.033 0.000 1.311 77 I HN 0.495 8.640 8.210 0.055 0.099 0.502 78 M N -0.065 119.568 119.600 0.055 0.000 2.654 78 M HA 0.365 5.014 4.480 0.096 -0.111 0.310 78 M C -1.655 174.685 176.300 0.066 0.000 1.211 78 M CA -0.640 54.704 55.300 0.074 0.000 0.947 78 M CB 4.202 36.842 32.600 0.066 0.000 1.647 78 M HN 0.642 8.958 8.290 0.043 0.000 0.481 79 M N 1.519 121.183 119.600 0.106 0.000 2.572 79 M HA 0.920 5.597 4.480 0.031 -0.178 0.299 79 M C -2.434 173.970 176.300 0.173 0.000 1.205 79 M CA -1.325 54.024 55.300 0.083 0.000 0.876 79 M CB 5.094 37.691 32.600 -0.004 0.000 1.728 79 M HN 0.795 9.106 8.290 0.157 0.074 0.458 80 M N 0.735 120.404 119.600 0.114 0.000 2.484 80 M HA 0.410 5.039 4.480 0.248 0.000 0.289 80 M C -1.780 174.596 176.300 0.127 0.000 1.206 80 M CA -0.705 54.688 55.300 0.155 0.000 0.892 80 M CB 4.916 37.569 32.600 0.088 0.000 1.712 80 M HN 0.807 9.009 8.290 0.036 0.110 0.462 81 G N -0.147 108.773 108.800 0.200 0.000 2.339 81 G HA2 -0.078 3.940 3.960 0.096 0.000 0.275 81 G HA3 -0.078 3.933 3.960 0.084 0.000 0.275 81 G C -2.115 172.939 174.900 0.256 0.000 1.323 81 G CA 0.164 45.356 45.100 0.154 0.000 0.927 81 G HN 0.181 8.615 8.290 0.239 0.000 0.486 82 T N -3.953 110.718 114.554 0.195 0.000 2.868 82 T HA 0.453 5.015 4.350 0.352 0.000 0.306 82 T C -1.794 173.016 174.700 0.183 0.000 1.224 82 T CA -1.405 60.830 62.100 0.225 0.000 1.012 82 T CB 2.395 71.338 68.868 0.125 0.000 1.221 82 T HN 0.016 8.323 8.240 0.111 0.000 0.499 83 R N 1.095 121.725 120.500 0.216 0.000 2.758 83 R HA 0.264 4.658 4.340 0.090 0.000 0.265 83 R C -0.359 175.995 176.300 0.090 0.000 1.016 83 R CA -0.709 55.479 56.100 0.147 0.000 1.040 83 R CB 1.893 32.325 30.300 0.221 0.000 1.152 83 R HN -0.062 8.353 8.270 0.242 0.000 0.503 84 E N -0.828 119.407 120.200 0.058 0.000 8.389 84 E HA -0.285 4.084 4.350 0.032 0.000 0.467 84 E C -1.535 175.084 176.600 0.031 0.000 0.984 84 E CA 0.306 56.730 56.400 0.040 0.000 1.717 84 E CB 0.628 30.354 29.700 0.043 0.000 0.997 84 E HN 0.233 8.622 8.360 0.048 0.000 0.263 85 S N 1.803 117.516 115.700 0.022 0.000 2.565 85 S HA 0.087 4.567 4.470 0.016 0.000 0.274 85 S C 0.458 175.068 174.600 0.017 0.000 1.309 85 S CA 0.490 58.700 58.200 0.017 0.000 1.043 85 S CB 0.260 63.467 63.200 0.011 0.000 0.939 85 S HN 0.210 8.531 8.310 0.019 0.000 0.504 86 G N 4.764 113.573 108.800 0.016 0.000 2.629 86 G HA2 -0.082 3.885 3.960 0.012 0.000 0.686 86 G HA3 -0.082 3.886 3.960 0.014 0.000 0.686 86 G C -2.316 172.594 174.900 0.018 0.000 1.232 86 G CA -0.963 44.146 45.100 0.015 0.000 0.803 86 G HN 0.063 8.362 8.290 0.015 0.000 0.638 87 P HA 0.023 4.454 4.420 0.019 0.000 0.218 87 P C -0.728 176.581 177.300 0.015 0.000 1.152 87 P CA 0.284 63.394 63.100 0.015 0.000 0.826 87 P CB 0.525 32.232 31.700 0.012 0.000 0.790 88 S N -0.461 115.246 115.700 0.012 0.000 2.475 88 S HA 0.161 4.636 4.470 0.009 0.000 0.281 88 S C 0.508 175.115 174.600 0.012 0.000 1.198 88 S CA -0.631 57.575 58.200 0.010 0.000 1.063 88 S CB 0.769 63.973 63.200 0.007 0.000 0.972 88 S HN -0.398 7.919 8.310 0.011 0.000 0.486 89 S N 5.540 121.247 115.700 0.012 0.000 2.341 89 S HA -0.067 4.415 4.470 0.020 0.000 0.216 89 S C 0.128 174.735 174.600 0.010 0.000 1.034 89 S CA 1.406 59.615 58.200 0.015 0.000 0.964 89 S CB 0.224 63.432 63.200 0.015 0.000 0.882 89 S HN 0.448 8.763 8.310 0.009 0.000 0.469 90 G N 0.000 108.803 108.800 0.005 0.000 5.446 90 G HA2 0.000 nan 3.960 nan 0.000 0.244 90 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 90 G CA 0.000 45.102 45.100 0.003 0.000 0.502 90 G HN 0.000 8.292 8.290 0.003 0.000 0.925