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 1apc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMKD FRHGFDILVG QIDDALKLAN EGKVKEAQAA AEQLKTTRNA DATA SEQUENCE YHQKYR 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 A HA 0.000 4.355 4.320 0.058 0.000 0.244 1 A C 0.000 177.636 177.584 0.086 0.000 1.274 1 A CA 0.000 52.075 52.037 0.063 0.000 0.836 1 A CB 0.000 19.032 19.000 0.054 0.000 0.831 2 D N 1.970 122.421 120.400 0.086 0.000 4.018 2 D HA 0.091 4.805 4.640 0.123 0.000 0.260 2 D C 0.953 177.307 176.300 0.091 0.000 1.574 2 D CA -0.607 53.454 54.000 0.100 0.000 1.019 2 D CB 1.585 42.444 40.800 0.098 0.000 1.362 2 D HN 0.059 8.474 8.370 0.075 0.000 0.648 3 L N 0.970 122.251 121.223 0.097 0.000 3.125 3 L HA -0.268 4.131 4.340 0.098 0.000 0.262 3 L C -0.171 176.761 176.870 0.103 0.000 1.168 3 L CA 1.415 56.324 54.840 0.115 0.000 0.872 3 L CB -0.846 41.316 42.059 0.171 0.000 1.136 3 L HN 0.116 8.405 8.230 0.098 0.000 0.455 4 E N -1.135 119.114 120.200 0.082 0.000 2.533 4 E HA -0.512 3.876 4.350 0.064 0.000 0.234 4 E C 1.181 177.821 176.600 0.067 0.000 1.163 4 E CA 2.771 59.211 56.400 0.067 0.000 0.894 4 E CB -0.654 29.080 29.700 0.056 0.000 0.761 4 E HN 0.810 9.035 8.360 0.081 0.184 0.477 5 D N -0.730 119.718 120.400 0.081 0.000 2.096 5 D HA -0.198 4.476 4.640 0.056 0.000 0.214 5 D C 1.799 178.151 176.300 0.088 0.000 0.974 5 D CA 3.450 57.496 54.000 0.077 0.000 0.890 5 D CB -0.035 40.816 40.800 0.084 0.000 1.016 5 D HN -0.311 7.929 8.370 0.089 0.183 0.447 6 N N -1.445 117.337 118.700 0.138 0.000 2.334 6 N HA -0.295 4.490 4.740 0.074 0.000 0.187 6 N C 1.793 177.365 175.510 0.103 0.000 1.016 6 N CA 2.723 55.853 53.050 0.133 0.000 0.879 6 N CB 0.111 38.764 38.487 0.276 0.000 0.965 6 N HN -0.358 8.134 8.380 0.186 0.000 0.438 7 M N -0.024 119.636 119.600 0.101 0.000 2.156 7 M HA -0.312 4.210 4.480 0.071 0.000 0.264 7 M C 1.174 177.505 176.300 0.051 0.000 1.067 7 M CA 3.895 59.239 55.300 0.072 0.000 1.131 7 M CB 0.080 32.722 32.600 0.069 0.000 1.368 7 M HN -0.480 7.836 8.290 0.114 0.043 0.416 8 E N -0.882 119.346 120.200 0.047 0.000 2.097 8 E HA -0.364 4.004 4.350 0.030 0.000 0.196 8 E C 2.627 179.242 176.600 0.026 0.000 1.000 8 E CA 3.086 59.506 56.400 0.033 0.000 0.804 8 E CB -0.453 29.265 29.700 0.031 0.000 0.740 8 E HN -0.483 7.719 8.360 0.056 0.191 0.454 9 T N -0.848 113.721 114.554 0.026 0.000 3.088 9 T HA -0.058 4.298 4.350 0.010 0.000 0.259 9 T C 1.289 175.998 174.700 0.015 0.000 1.122 9 T CA 1.319 63.427 62.100 0.014 0.000 1.095 9 T CB -0.507 68.364 68.868 0.005 0.000 0.930 9 T HN -0.697 7.561 8.240 0.033 0.002 0.508 10 L N 1.564 122.803 121.223 0.026 0.000 2.131 10 L HA -0.207 4.144 4.340 0.018 0.000 0.206 10 L C 1.493 178.374 176.870 0.019 0.000 1.087 10 L CA 2.329 57.183 54.840 0.025 0.000 0.767 10 L CB -0.311 41.772 42.059 0.039 0.000 0.917 10 L HN -0.153 7.890 8.230 0.035 0.208 0.441 11 N N -0.690 118.022 118.700 0.020 0.000 2.205 11 N HA -0.390 4.360 4.740 0.016 0.000 0.186 11 N C 2.092 177.609 175.510 0.011 0.000 1.015 11 N CA 3.906 56.966 53.050 0.016 0.000 0.862 11 N CB -0.310 38.188 38.487 0.017 0.000 0.986 11 N HN -0.046 8.349 8.380 0.025 0.000 0.429 12 D N -0.161 120.245 120.400 0.010 0.000 2.077 12 D HA -0.265 4.378 4.640 0.006 0.000 0.193 12 D C 1.506 177.808 176.300 0.004 0.000 0.989 12 D CA 3.890 57.893 54.000 0.006 0.000 0.831 12 D CB -0.063 40.739 40.800 0.003 0.000 0.979 12 D HN -0.463 7.893 8.370 0.011 0.021 0.449 13 N N -0.088 118.614 118.700 0.003 0.000 2.142 13 N HA -0.297 4.442 4.740 -0.001 0.000 0.186 13 N C 2.484 177.995 175.510 0.002 0.000 1.023 13 N CA 2.430 55.481 53.050 0.000 0.000 0.852 13 N CB 0.049 38.535 38.487 -0.002 0.000 0.998 13 N HN -0.854 7.528 8.380 0.003 0.000 0.424 14 L N 0.067 121.294 121.223 0.005 0.000 2.129 14 L HA -0.339 4.004 4.340 0.004 0.000 0.212 14 L C 1.008 177.881 176.870 0.005 0.000 1.087 14 L CA 3.540 58.384 54.840 0.006 0.000 0.757 14 L CB -0.110 41.955 42.059 0.010 0.000 0.896 14 L HN 0.485 8.612 8.230 0.007 0.107 0.434 15 K N -1.493 118.910 120.400 0.005 0.000 1.995 15 K HA -0.233 4.090 4.320 0.005 0.000 0.207 15 K C 2.633 179.234 176.600 0.003 0.000 1.041 15 K CA 3.146 59.435 56.287 0.004 0.000 0.942 15 K CB -0.034 32.469 32.500 0.005 0.000 0.731 15 K HN -0.468 7.669 8.250 0.006 0.117 0.439 16 V N 0.403 120.318 119.914 0.002 0.000 2.944 16 V HA -0.381 3.740 4.120 0.000 0.000 0.265 16 V C 2.085 178.179 176.094 -0.000 0.000 1.125 16 V CA 2.983 65.283 62.300 0.000 0.000 1.145 16 V CB -1.350 30.473 31.823 -0.001 0.000 0.725 16 V HN -0.301 7.890 8.190 0.002 0.000 0.510 17 I N -0.599 119.971 120.570 0.000 0.000 2.406 17 I HA -0.312 3.856 4.170 -0.002 0.000 0.249 17 I C 1.405 177.522 176.117 -0.000 0.000 1.122 17 I CA 2.159 63.459 61.300 -0.001 0.000 1.431 17 I CB -0.997 37.003 38.000 -0.001 0.000 1.087 17 I HN -0.151 7.935 8.210 0.001 0.125 0.424 18 E N 0.890 121.090 120.200 0.001 0.000 2.002 18 E HA -0.305 4.046 4.350 0.001 0.000 0.205 18 E C 1.567 178.168 176.600 0.000 0.000 1.020 18 E CA 2.868 59.269 56.400 0.001 0.000 0.856 18 E CB 0.141 29.842 29.700 0.002 0.000 0.788 18 E HN -0.106 8.156 8.360 0.002 0.099 0.477 19 K N -3.985 116.415 120.400 0.001 0.000 2.147 19 K HA -0.199 4.122 4.320 0.000 0.000 0.205 19 K C 0.323 176.922 176.600 -0.001 0.000 1.049 19 K CA 1.286 57.573 56.287 0.000 0.000 0.936 19 K CB 0.019 32.519 32.500 0.000 0.000 0.722 19 K HN 0.082 8.333 8.250 0.001 0.000 0.446 20 A N -1.200 121.619 122.820 -0.001 0.000 2.287 20 A HA 0.033 4.352 4.320 -0.002 0.000 0.273 20 A C -0.897 176.686 177.584 -0.002 0.000 1.091 20 A CA 0.208 52.244 52.037 -0.002 0.000 0.817 20 A CB 0.862 19.861 19.000 -0.002 0.000 1.069 20 A HN -0.503 7.564 8.150 -0.001 0.083 0.492 21 D N -1.597 118.802 120.400 -0.003 0.000 2.854 21 D HA -0.164 4.474 4.640 -0.004 0.000 0.696 21 D C -0.964 175.334 176.300 -0.004 0.000 0.361 21 D CA 1.008 55.006 54.000 -0.003 0.000 1.171 21 D CB 0.435 41.233 40.800 -0.003 0.000 1.222 21 D HN 0.121 8.489 8.370 -0.003 0.000 0.304 22 N N 0.231 118.929 118.700 -0.003 0.000 2.220 22 N HA -0.185 4.553 4.740 -0.003 0.000 0.225 22 N C 0.755 176.263 175.510 -0.004 0.000 1.335 22 N CA 1.169 54.217 53.050 -0.003 0.000 0.840 22 N CB 0.124 38.609 38.487 -0.003 0.000 1.008 22 N HN -0.103 8.276 8.380 -0.003 0.000 0.429 23 A N -0.466 122.352 122.820 -0.004 0.000 1.832 23 A HA -0.230 4.087 4.320 -0.005 0.000 0.214 23 A C 1.330 178.911 177.584 -0.005 0.000 1.204 23 A CA 3.178 55.212 52.037 -0.005 0.000 0.606 23 A CB -0.452 18.546 19.000 -0.005 0.000 0.849 23 A HN 0.184 8.247 8.150 -0.004 0.084 0.445 24 A N -1.085 121.732 122.820 -0.005 0.000 1.865 24 A HA -0.364 3.953 4.320 -0.005 0.000 0.217 24 A C 1.451 179.032 177.584 -0.005 0.000 1.191 24 A CA 3.361 55.395 52.037 -0.005 0.000 0.623 24 A CB -1.398 17.600 19.000 -0.004 0.000 0.826 24 A HN 0.286 8.434 8.150 -0.004 0.000 0.444 25 Q N -1.651 118.146 119.800 -0.004 0.000 1.803 25 Q HA -0.291 4.046 4.340 -0.004 0.000 0.284 25 Q C 2.274 178.271 176.000 -0.005 0.000 1.004 25 Q CA 2.141 57.941 55.803 -0.004 0.000 0.889 25 Q CB -1.719 27.017 28.738 -0.003 0.000 0.949 25 Q HN 0.156 8.424 8.270 -0.004 0.000 0.418 26 V N 1.476 121.387 119.914 -0.005 0.000 2.409 26 V HA -0.493 3.623 4.120 -0.006 0.000 0.261 26 V C 1.919 178.009 176.094 -0.007 0.000 1.099 26 V CA 3.850 66.147 62.300 -0.006 0.000 1.100 26 V CB -0.428 31.392 31.823 -0.006 0.000 0.677 26 V HN -0.290 7.860 8.190 -0.004 0.038 0.460 27 K N -0.763 119.633 120.400 -0.007 0.000 2.057 27 K HA -0.333 3.982 4.320 -0.009 0.000 0.206 27 K C 2.057 178.652 176.600 -0.009 0.000 1.050 27 K CA 3.324 59.606 56.287 -0.008 0.000 0.935 27 K CB -0.651 31.845 32.500 -0.007 0.000 0.715 27 K HN -0.019 8.002 8.250 -0.006 0.224 0.439 28 D N -1.372 119.024 120.400 -0.008 0.000 2.149 28 D HA -0.158 4.477 4.640 -0.009 0.000 0.201 28 D C 1.757 178.052 176.300 -0.008 0.000 0.972 28 D CA 3.384 57.379 54.000 -0.008 0.000 0.835 28 D CB 0.082 40.879 40.800 -0.007 0.000 0.966 28 D HN 0.230 8.491 8.370 -0.007 0.105 0.476 29 A N 0.309 123.125 122.820 -0.007 0.000 1.865 29 A HA -0.273 4.043 4.320 -0.007 0.000 0.217 29 A C 2.118 179.696 177.584 -0.010 0.000 1.191 29 A CA 3.275 55.307 52.037 -0.007 0.000 0.623 29 A CB -0.644 18.352 19.000 -0.006 0.000 0.826 29 A HN -0.249 7.897 8.150 -0.007 0.000 0.444 30 L N -2.492 118.725 121.223 -0.011 0.000 1.956 30 L HA -0.446 3.886 4.340 -0.014 0.000 0.216 30 L C 2.659 179.519 176.870 -0.017 0.000 1.073 30 L CA 3.446 58.278 54.840 -0.014 0.000 0.762 30 L CB -1.423 40.628 42.059 -0.014 0.000 0.889 30 L HN -0.043 8.182 8.230 -0.010 0.000 0.433 31 T N 0.253 114.798 114.554 -0.016 0.000 2.653 31 T HA -0.533 3.805 4.350 -0.020 0.000 0.267 31 T C 1.894 176.581 174.700 -0.020 0.000 1.037 31 T CA 4.691 66.780 62.100 -0.018 0.000 1.159 31 T CB -0.607 68.252 68.868 -0.015 0.000 0.859 31 T HN -0.539 7.693 8.240 -0.014 0.000 0.449 32 K N 0.408 120.797 120.400 -0.017 0.000 2.032 32 K HA -0.270 4.039 4.320 -0.018 0.000 0.209 32 K C 2.619 179.205 176.600 -0.023 0.000 1.048 32 K CA 2.681 58.957 56.287 -0.017 0.000 0.927 32 K CB -0.643 31.849 32.500 -0.012 0.000 0.712 32 K HN -0.492 7.751 8.250 -0.014 -0.002 0.441 33 M N -0.033 119.555 119.600 -0.021 0.000 2.159 33 M HA -0.355 4.205 4.480 -0.024 -0.094 0.263 33 M C 2.646 178.922 176.300 -0.041 0.000 1.063 33 M CA 4.176 59.461 55.300 -0.025 0.000 1.110 33 M CB 0.044 32.633 32.600 -0.018 0.000 1.374 33 M HN 0.039 8.229 8.290 -0.017 0.090 0.411 34 R N 0.093 120.570 120.500 -0.038 0.000 2.070 34 R HA -0.401 3.906 4.340 -0.054 0.000 0.233 34 R C 2.171 178.437 176.300 -0.057 0.000 1.137 34 R CA 3.984 60.056 56.100 -0.047 0.000 0.945 34 R CB 0.074 30.352 30.300 -0.036 0.000 0.845 34 R HN 0.386 8.440 8.270 -0.030 0.198 0.430 35 A N -2.028 120.765 122.820 -0.046 0.000 1.898 35 A HA -0.192 4.099 4.320 -0.049 0.000 0.216 35 A C 2.012 179.560 177.584 -0.060 0.000 1.181 35 A CA 2.822 54.831 52.037 -0.047 0.000 0.620 35 A CB -0.766 18.214 19.000 -0.034 0.000 0.819 35 A HN 0.319 8.446 8.150 -0.037 0.000 0.442 36 A N -1.960 120.826 122.820 -0.057 0.000 1.854 36 A HA -0.325 3.961 4.320 -0.057 0.000 0.214 36 A C 1.584 179.099 177.584 -0.115 0.000 1.192 36 A CA 2.862 54.861 52.037 -0.064 0.000 0.611 36 A CB -0.392 18.584 19.000 -0.040 0.000 0.832 36 A HN 0.293 8.305 8.150 -0.046 0.111 0.442 37 A N -0.386 122.357 122.820 -0.129 0.000 1.917 37 A HA -0.301 3.841 4.320 -0.297 0.000 0.219 37 A C 1.854 179.242 177.584 -0.327 0.000 1.182 37 A CA 2.815 54.708 52.037 -0.240 0.000 0.633 37 A CB -0.646 18.261 19.000 -0.156 0.000 0.819 37 A HN 0.600 8.559 8.150 -0.090 0.137 0.448 38 L N -3.614 117.489 121.223 -0.200 0.000 2.127 38 L HA -0.324 3.902 4.340 -0.190 0.000 0.211 38 L C 2.123 178.890 176.870 -0.172 0.000 1.089 38 L CA 3.420 58.157 54.840 -0.172 0.000 0.757 38 L CB -0.806 41.192 42.059 -0.101 0.000 0.899 38 L HN 0.046 8.189 8.230 -0.144 0.001 0.434 39 D N -0.768 119.539 120.400 -0.155 0.000 2.103 39 D HA -0.231 4.361 4.640 -0.080 0.000 0.199 39 D C 2.025 178.239 176.300 -0.143 0.000 0.978 39 D CA 3.517 57.450 54.000 -0.112 0.000 0.829 39 D CB -0.168 40.587 40.800 -0.075 0.000 0.981 39 D HN -0.343 7.797 8.370 -0.147 0.142 0.464 40 A N -0.805 121.869 122.820 -0.244 0.000 1.883 40 A HA -0.327 3.967 4.320 -0.043 0.000 0.217 40 A C 1.912 179.326 177.584 -0.283 0.000 1.186 40 A CA 2.774 54.654 52.037 -0.262 0.000 0.624 40 A CB -0.491 18.221 19.000 -0.480 0.000 0.822 40 A HN -0.364 7.626 8.150 -0.266 0.000 0.444 41 Q N -2.674 116.753 119.800 -0.622 0.000 2.016 41 Q HA -0.282 4.133 4.340 0.125 0.000 0.200 41 Q C 1.976 177.976 176.000 0.001 0.000 0.978 41 Q CA 2.837 58.505 55.803 -0.226 0.000 0.833 41 Q CB 0.136 28.700 28.738 -0.291 0.000 0.895 41 Q HN -0.293 7.497 8.270 -0.801 0.000 0.427 42 K N -2.642 117.721 120.400 -0.062 0.000 2.211 42 K HA -0.203 4.127 4.320 0.015 0.000 0.203 42 K C 0.030 176.638 176.600 0.014 0.000 1.050 42 K CA 1.238 57.518 56.287 -0.010 0.000 0.945 42 K CB 0.497 32.977 32.500 -0.033 0.000 0.732 42 K HN -0.105 7.951 8.250 -0.137 0.112 0.451 43 A N -0.838 121.985 122.820 0.006 0.000 2.407 43 A HA 0.024 4.353 4.320 0.014 0.000 0.248 43 A C -1.151 176.467 177.584 0.056 0.000 1.082 43 A CA 0.292 52.343 52.037 0.023 0.000 0.785 43 A CB 0.688 19.695 19.000 0.011 0.000 1.020 43 A HN 0.021 7.916 8.150 -0.032 0.236 0.489 44 T N 1.747 116.322 114.554 0.035 0.000 2.978 44 T HA 0.064 4.441 4.350 0.046 0.000 0.278 44 T C -1.513 173.184 174.700 -0.005 0.000 0.945 44 T CA -2.333 59.783 62.100 0.026 0.000 1.070 44 T CB -0.580 68.297 68.868 0.015 0.000 0.948 44 T HN -0.124 8.130 8.240 0.023 0.000 0.617 45 P HA 0.219 4.600 4.420 -0.064 0.000 0.238 45 P C -1.272 175.919 177.300 -0.182 0.000 1.679 45 P CA -1.543 61.465 63.100 -0.152 0.000 1.080 45 P CB -0.811 30.599 31.700 -0.483 0.000 1.961 46 P HA -0.162 4.558 4.420 -0.054 -0.332 0.220 46 P C 1.818 179.090 177.300 -0.047 0.000 1.148 46 P CA 1.591 64.659 63.100 -0.053 0.000 0.803 46 P CB -0.011 31.677 31.700 -0.019 0.000 0.782 47 K N -1.149 119.220 120.400 -0.050 0.000 2.090 47 K HA -0.308 4.032 4.320 0.033 0.000 0.218 47 K C 1.466 178.080 176.600 0.024 0.000 1.055 47 K CA 3.119 59.404 56.287 -0.003 0.000 0.941 47 K CB -0.547 31.943 32.500 -0.018 0.000 0.722 47 K HN 0.241 8.422 8.250 -0.059 0.034 0.458 48 L N -6.538 114.637 121.223 -0.082 0.000 2.599 48 L HA 0.056 4.418 4.340 0.037 0.000 0.230 48 L C -0.646 176.226 176.870 0.005 0.000 1.141 48 L CA 0.424 55.229 54.840 -0.058 0.000 0.877 48 L CB 0.570 42.506 42.059 -0.205 0.000 1.009 48 L HN -0.642 7.483 8.230 -0.188 -0.007 0.447 49 E N -2.260 117.935 120.200 -0.009 0.000 7.334 49 E HA -0.293 4.073 4.350 0.005 -0.014 0.208 49 E C -1.193 175.398 176.600 -0.016 0.000 0.948 49 E CA 0.399 56.802 56.400 0.005 0.000 1.626 49 E CB -0.535 29.188 29.700 0.038 0.000 0.908 49 E HN 0.194 8.325 8.360 -0.030 0.211 0.271 50 D N 2.271 122.659 120.400 -0.020 0.000 2.123 50 D HA -0.265 4.363 4.640 -0.020 0.000 0.200 50 D C 1.422 177.724 176.300 0.004 0.000 0.976 50 D CA 3.239 57.231 54.000 -0.012 0.000 0.831 50 D CB 0.314 41.109 40.800 -0.007 0.000 0.974 50 D HN 0.247 8.606 8.370 -0.018 0.000 0.469 51 K N 1.027 121.431 120.400 0.006 0.000 3.646 51 K HA -0.310 4.016 4.320 0.011 0.000 0.219 51 K C -1.012 175.596 176.600 0.013 0.000 0.404 51 K CA 0.344 56.638 56.287 0.010 0.000 0.828 51 K CB -2.275 30.231 32.500 0.010 0.000 0.750 51 K HN -0.011 8.242 8.250 0.004 0.000 0.380 52 S N -0.238 115.471 115.700 0.016 0.000 3.602 52 S HA -0.275 4.150 4.470 0.020 0.057 0.408 52 S C -0.982 173.628 174.600 0.017 0.000 0.779 52 S CA 0.689 58.900 58.200 0.019 0.000 1.992 52 S CB -0.746 62.468 63.200 0.024 0.000 1.120 52 S HN 0.802 9.018 8.310 0.015 0.103 0.624 53 P HA -0.131 4.291 4.420 0.013 0.006 0.215 53 P C 0.404 177.713 177.300 0.015 0.000 1.157 53 P CA 1.833 64.942 63.100 0.015 0.000 0.863 53 P CB 0.345 32.055 31.700 0.017 0.000 0.787 54 D N -3.726 116.683 120.400 0.016 0.000 2.106 54 D HA 0.019 4.667 4.640 0.012 0.000 0.203 54 D C 0.739 177.048 176.300 0.015 0.000 0.977 54 D CA 1.276 55.284 54.000 0.014 0.000 0.844 54 D CB 0.575 41.383 40.800 0.014 0.000 1.002 54 D HN -0.026 8.354 8.370 0.018 0.000 0.461 55 S N -5.450 110.261 115.700 0.018 0.000 7.368 55 S HA -0.070 4.412 4.470 0.020 0.000 0.041 55 S C -2.052 172.563 174.600 0.026 0.000 1.524 55 S CA 0.791 59.003 58.200 0.020 0.000 0.960 55 S CB -0.909 62.301 63.200 0.017 0.000 0.891 55 S HN -0.427 7.895 8.310 0.020 0.000 0.539 56 P HA 0.109 4.550 4.420 0.035 0.000 0.290 56 P C -1.399 175.925 177.300 0.040 0.000 1.584 56 P CA 0.484 63.602 63.100 0.031 0.000 0.813 56 P CB -1.373 30.341 31.700 0.022 0.000 1.775 57 E N -0.421 119.804 120.200 0.042 0.000 2.022 57 E HA -0.165 4.214 4.350 0.047 0.000 0.193 57 E C 1.538 178.187 176.600 0.081 0.000 0.969 57 E CA 1.499 57.929 56.400 0.050 0.000 0.834 57 E CB 0.356 30.076 29.700 0.035 0.000 0.798 57 E HN 0.393 8.624 8.360 0.037 0.150 0.467 58 M N -0.730 118.918 119.600 0.080 0.000 3.727 58 M HA -0.623 3.942 4.480 0.141 0.000 0.288 58 M C 1.958 178.353 176.300 0.159 0.000 1.034 58 M CA 4.734 60.108 55.300 0.122 0.000 1.049 58 M CB -0.710 31.947 32.600 0.095 0.000 1.203 58 M HN -0.695 7.630 8.290 0.058 0.000 0.618 59 K N -2.505 117.965 120.400 0.117 0.000 2.248 59 K HA -0.526 3.862 4.320 0.114 0.000 0.208 59 K C 1.916 178.597 176.600 0.134 0.000 1.044 59 K CA 3.011 59.365 56.287 0.112 0.000 0.933 59 K CB -1.140 31.406 32.500 0.077 0.000 0.723 59 K HN 0.057 8.363 8.250 0.093 0.000 0.475 60 D N -0.628 119.851 120.400 0.133 0.000 2.178 60 D HA -0.275 4.420 4.640 0.092 0.000 0.201 60 D C 1.997 178.431 176.300 0.223 0.000 0.980 60 D CA 2.958 57.038 54.000 0.134 0.000 0.842 60 D CB 0.196 41.057 40.800 0.101 0.000 0.948 60 D HN -0.010 8.266 8.370 0.116 0.163 0.472 61 F N 0.528 120.522 119.950 0.073 0.000 2.270 61 F HA -0.134 4.422 4.527 0.047 0.000 0.295 61 F C 0.627 176.499 175.800 0.119 0.000 1.087 61 F CA 1.793 59.840 58.000 0.078 0.000 1.365 61 F CB 0.608 39.662 39.000 0.090 0.000 1.056 61 F HN 0.554 8.885 8.300 0.331 0.168 0.506 62 R N -1.844 118.749 120.500 0.155 0.000 2.316 62 R HA -0.442 3.940 4.340 0.070 0.000 0.232 62 R C 1.756 178.055 176.300 -0.003 0.000 1.137 62 R CA 2.780 58.922 56.100 0.069 0.000 1.012 62 R CB -0.556 29.804 30.300 0.100 0.000 0.859 62 R HN -0.665 7.749 8.270 0.241 0.000 0.474 63 H N -1.035 117.988 119.070 -0.079 0.000 2.355 63 H HA -0.047 4.479 4.556 -0.050 0.000 0.303 63 H C 1.489 176.712 175.328 -0.174 0.000 1.061 63 H CA 3.474 59.474 56.048 -0.080 0.000 1.368 63 H CB 0.374 30.119 29.762 -0.028 0.000 1.412 63 H HN -0.767 7.506 8.280 0.127 0.083 0.523 64 G N -0.434 108.245 108.800 -0.201 0.000 2.639 64 G HA2 -0.391 3.426 3.960 -0.239 0.000 0.216 64 G HA3 -0.391 3.158 3.960 -0.685 0.000 0.216 64 G C 1.549 176.104 174.900 -0.574 0.000 1.267 64 G CA 2.065 46.890 45.100 -0.458 0.000 0.801 64 G HN -0.452 7.762 8.290 -0.126 0.000 0.592 65 F N 0.576 120.221 119.950 -0.509 0.000 2.011 65 F HA -0.430 3.911 4.527 -0.310 0.000 0.296 65 F C 2.086 177.722 175.800 -0.274 0.000 1.144 65 F CA 3.242 61.028 58.000 -0.356 0.000 1.185 65 F CB -0.649 38.154 39.000 -0.328 0.000 0.961 65 F HN -0.809 6.819 8.300 -1.119 0.000 0.485 66 D N -1.880 118.496 120.400 -0.039 0.000 2.585 66 D HA -0.449 4.163 4.640 -0.047 0.000 0.190 66 D C 1.934 178.151 176.300 -0.139 0.000 1.057 66 D CA 3.025 56.969 54.000 -0.092 0.000 0.900 66 D CB -0.169 40.552 40.800 -0.131 0.000 0.900 66 D HN -0.388 7.975 8.370 -0.013 0.000 0.463 67 I N -2.252 118.182 120.570 -0.227 0.000 2.296 67 I HA -0.350 3.715 4.170 -0.173 0.000 0.242 67 I C 2.007 178.045 176.117 -0.131 0.000 1.087 67 I CA 3.098 64.275 61.300 -0.206 0.000 1.393 67 I CB -0.076 37.752 38.000 -0.287 0.000 1.093 67 I HN -0.728 7.182 8.210 -0.302 0.119 0.421 68 L N -1.394 119.752 121.223 -0.128 0.000 1.961 68 L HA -0.272 4.019 4.340 -0.081 0.000 0.210 68 L C 1.951 178.811 176.870 -0.017 0.000 1.072 68 L CA 4.053 58.853 54.840 -0.067 0.000 0.749 68 L CB -0.608 41.421 42.059 -0.050 0.000 0.889 68 L HN -0.830 7.241 8.230 -0.182 0.050 0.432 69 V N -2.221 117.711 119.914 0.031 0.000 2.794 69 V HA -0.452 3.659 4.120 -0.014 0.000 0.260 69 V C 2.244 178.320 176.094 -0.030 0.000 1.103 69 V CA 2.689 64.985 62.300 -0.006 0.000 1.125 69 V CB -1.375 30.433 31.823 -0.026 0.000 0.702 69 V HN -0.467 7.692 8.190 0.101 0.092 0.494 70 G N -2.496 106.280 108.800 -0.039 0.000 2.453 70 G HA2 -0.253 3.684 3.960 -0.039 0.000 0.215 70 G HA3 -0.253 3.768 3.960 -0.053 -0.093 0.215 70 G C 0.789 175.666 174.900 -0.039 0.000 1.147 70 G CA 1.309 46.383 45.100 -0.044 0.000 0.802 70 G HN -0.467 7.614 8.290 -0.045 0.183 0.535 71 Q N 1.860 121.636 119.800 -0.041 0.000 2.123 71 Q HA -0.158 4.162 4.340 -0.033 0.000 0.196 71 Q C 2.272 178.255 176.000 -0.028 0.000 0.958 71 Q CA 2.342 58.125 55.803 -0.035 0.000 0.841 71 Q CB 0.168 28.883 28.738 -0.038 0.000 0.915 71 Q HN -0.248 7.877 8.270 -0.045 0.117 0.455 72 I N -0.545 120.009 120.570 -0.027 0.000 2.151 72 I HA -0.589 3.569 4.170 -0.021 0.000 0.243 72 I C 1.750 177.853 176.117 -0.024 0.000 1.080 72 I CA 4.450 65.736 61.300 -0.023 0.000 1.339 72 I CB -0.076 37.910 38.000 -0.023 0.000 1.039 72 I HN -0.300 7.894 8.210 -0.027 0.000 0.409 73 D N -1.482 118.903 120.400 -0.026 0.000 2.097 73 D HA -0.349 4.277 4.640 -0.024 0.000 0.195 73 D C 1.706 177.993 176.300 -0.021 0.000 0.989 73 D CA 3.965 57.950 54.000 -0.024 0.000 0.827 73 D CB -0.103 40.681 40.800 -0.026 0.000 0.966 73 D HN -0.729 7.624 8.370 -0.029 -0.000 0.456 74 D N -1.723 118.664 120.400 -0.022 0.000 2.263 74 D HA -0.165 4.465 4.640 -0.017 0.000 0.208 74 D C 0.982 177.272 176.300 -0.017 0.000 0.971 74 D CA 2.309 56.297 54.000 -0.019 0.000 0.867 74 D CB 0.084 40.872 40.800 -0.020 0.000 0.929 74 D HN -0.787 7.498 8.370 -0.024 0.071 0.492 75 A N -3.759 119.051 122.820 -0.017 0.000 2.016 75 A HA -0.177 4.135 4.320 -0.014 0.000 0.217 75 A C 0.635 178.211 177.584 -0.014 0.000 1.162 75 A CA 2.315 54.343 52.037 -0.015 0.000 0.662 75 A CB 0.202 19.193 19.000 -0.015 0.000 0.812 75 A HN -0.397 7.569 8.150 -0.019 0.172 0.450 76 L N 0.052 121.266 121.223 -0.015 0.000 1.984 76 L HA -0.274 4.059 4.340 -0.012 0.000 0.207 76 L C 1.375 178.238 176.870 -0.012 0.000 1.111 76 L CA 2.660 57.492 54.840 -0.013 0.000 0.770 76 L CB 0.075 42.125 42.059 -0.015 0.000 0.900 76 L HN -0.527 7.557 8.230 -0.016 0.136 0.441 77 K N -1.036 119.356 120.400 -0.013 0.000 2.374 77 K HA -0.404 3.910 4.320 -0.011 0.000 0.202 77 K C 2.396 178.990 176.600 -0.010 0.000 1.044 77 K CA 3.096 59.376 56.287 -0.011 0.000 0.933 77 K CB -0.227 32.266 32.500 -0.012 0.000 0.745 77 K HN -0.423 7.818 8.250 -0.014 0.000 0.474 78 L N -4.231 116.985 121.223 -0.011 0.000 2.131 78 L HA -0.126 4.208 4.340 -0.009 0.000 0.206 78 L C 0.672 177.537 176.870 -0.009 0.000 1.087 78 L CA 3.229 58.063 54.840 -0.010 0.000 0.767 78 L CB -0.114 41.939 42.059 -0.011 0.000 0.917 78 L HN -0.681 7.526 8.230 -0.012 0.016 0.441 79 A N -1.513 121.302 122.820 -0.009 0.000 1.975 79 A HA -0.184 4.153 4.320 -0.007 -0.021 0.215 79 A C 2.631 180.210 177.584 -0.007 0.000 1.170 79 A CA 2.876 54.909 52.037 -0.008 0.000 0.656 79 A CB -0.736 18.259 19.000 -0.008 0.000 0.821 79 A HN 0.575 8.608 8.150 -0.010 0.111 0.449 80 N N -2.300 116.395 118.700 -0.008 0.000 2.457 80 N HA -0.123 4.613 4.740 -0.007 0.000 0.180 80 N C 1.030 176.536 175.510 -0.007 0.000 1.050 80 N CA 2.322 55.367 53.050 -0.007 0.000 0.906 80 N CB 0.323 38.805 38.487 -0.008 0.000 0.968 80 N HN -0.242 8.133 8.380 -0.009 0.000 0.445 81 E N -2.465 117.731 120.200 -0.007 0.000 2.479 81 E HA 0.112 4.459 4.350 -0.006 0.000 0.193 81 E C -0.113 176.483 176.600 -0.006 0.000 1.049 81 E CA -0.759 55.637 56.400 -0.006 0.000 0.870 81 E CB 0.271 29.967 29.700 -0.007 0.000 0.944 81 E HN -0.497 7.723 8.360 -0.008 0.135 0.492 82 G N -2.683 106.113 108.800 -0.006 0.000 2.168 82 G HA2 -0.392 3.565 3.960 -0.005 0.000 0.197 82 G HA3 -0.392 3.565 3.960 -0.005 0.000 0.197 82 G C 0.185 175.081 174.900 -0.005 0.000 0.997 82 G CA -0.013 45.084 45.100 -0.005 0.000 0.658 82 G HN -0.606 7.499 8.290 -0.006 0.181 0.513 83 K N 0.002 120.399 120.400 -0.006 0.000 2.458 83 K HA 0.116 4.432 4.320 -0.006 0.000 0.194 83 K C 0.740 177.336 176.600 -0.006 0.000 1.024 83 K CA -0.486 55.797 56.287 -0.007 0.000 1.108 83 K CB 0.100 32.595 32.500 -0.008 0.000 0.846 83 K HN 0.540 8.668 8.250 -0.007 0.119 0.518 84 V N 1.303 121.213 119.914 -0.006 0.000 2.379 84 V HA -0.364 3.752 4.120 -0.006 0.000 0.243 84 V C 1.132 177.223 176.094 -0.005 0.000 1.035 84 V CA 3.233 65.530 62.300 -0.006 0.000 1.035 84 V CB -0.192 31.627 31.823 -0.006 0.000 0.673 84 V HN -0.084 7.933 8.190 -0.006 0.169 0.457 85 K N -0.516 119.881 120.400 -0.005 0.000 2.026 85 K HA -0.285 4.033 4.320 -0.004 0.000 0.208 85 K C 1.981 178.578 176.600 -0.004 0.000 1.048 85 K CA 2.638 58.923 56.287 -0.004 0.000 0.929 85 K CB -0.590 31.907 32.500 -0.004 0.000 0.713 85 K HN -0.552 7.695 8.250 -0.005 0.000 0.439 86 E N -3.172 117.025 120.200 -0.004 0.000 2.299 86 E HA 0.010 4.357 4.350 -0.004 0.000 0.193 86 E C 2.014 178.611 176.600 -0.005 0.000 0.998 86 E CA 1.322 57.719 56.400 -0.004 0.000 0.851 86 E CB 0.236 29.933 29.700 -0.005 0.000 0.795 86 E HN -0.218 8.139 8.360 -0.005 0.000 0.492 87 A N 1.407 124.224 122.820 -0.005 0.000 1.858 87 A HA -0.271 4.045 4.320 -0.007 0.000 0.216 87 A C 1.896 179.476 177.584 -0.005 0.000 1.190 87 A CA 2.962 54.995 52.037 -0.006 0.000 0.617 87 A CB -1.057 17.939 19.000 -0.007 0.000 0.827 87 A HN -0.290 7.629 8.150 -0.005 0.228 0.443 88 Q N -1.448 118.349 119.800 -0.005 0.000 2.336 88 Q HA -0.441 3.897 4.340 -0.004 0.000 0.218 88 Q C 2.036 178.033 176.000 -0.004 0.000 1.011 88 Q CA 3.319 59.119 55.803 -0.004 0.000 0.949 88 Q CB -0.495 28.241 28.738 -0.003 0.000 0.965 88 Q HN -0.287 7.981 8.270 -0.005 0.000 0.419 89 A N -2.621 120.197 122.820 -0.004 0.000 1.897 89 A HA -0.239 4.079 4.320 -0.003 0.000 0.215 89 A C 1.599 179.181 177.584 -0.005 0.000 1.181 89 A CA 2.398 54.432 52.037 -0.004 0.000 0.620 89 A CB -0.675 18.323 19.000 -0.004 0.000 0.821 89 A HN -0.550 7.434 8.150 -0.004 0.163 0.443 90 A N -2.096 120.720 122.820 -0.006 0.000 1.968 90 A HA -0.340 3.976 4.320 -0.007 0.000 0.217 90 A C 1.359 178.939 177.584 -0.007 0.000 1.169 90 A CA 2.632 54.665 52.037 -0.007 0.000 0.638 90 A CB -0.470 18.525 19.000 -0.008 0.000 0.812 90 A HN 0.680 8.710 8.150 -0.006 0.117 0.446 91 A N -2.198 120.619 122.820 -0.006 0.000 1.940 91 A HA -0.292 4.024 4.320 -0.006 0.000 0.219 91 A C 1.901 179.483 177.584 -0.004 0.000 1.176 91 A CA 2.882 54.916 52.037 -0.005 0.000 0.631 91 A CB -0.631 18.366 19.000 -0.005 0.000 0.814 91 A HN -0.447 7.686 8.150 -0.006 0.014 0.446 92 E N -4.095 116.103 120.200 -0.004 0.000 2.371 92 E HA -0.166 4.183 4.350 -0.002 0.000 0.194 92 E C 1.594 178.192 176.600 -0.003 0.000 1.012 92 E CA 1.380 57.778 56.400 -0.003 0.000 0.860 92 E CB -0.196 29.503 29.700 -0.002 0.000 0.811 92 E HN -0.538 7.808 8.360 -0.004 0.012 0.502 93 Q N -1.986 117.812 119.800 -0.004 0.000 1.994 93 Q HA -0.154 4.184 4.340 -0.004 0.000 0.198 93 Q C 0.577 176.574 176.000 -0.005 0.000 0.976 93 Q CA 1.329 57.129 55.803 -0.005 0.000 0.828 93 Q CB 1.170 29.904 28.738 -0.006 0.000 0.894 93 Q HN -0.440 7.636 8.270 -0.005 0.191 0.432 94 L N -5.585 115.634 121.223 -0.007 0.000 1.226 94 L HA -0.274 4.061 4.340 -0.008 0.000 0.354 94 L C -1.204 175.659 176.870 -0.012 0.000 0.952 94 L CA 0.261 55.097 54.840 -0.008 0.000 1.219 94 L CB -1.135 40.921 42.059 -0.005 0.000 0.389 94 L HN -0.282 7.943 8.230 -0.007 0.000 0.187 95 K N -2.856 117.535 120.400 -0.015 0.000 2.567 95 K HA 0.151 4.458 4.320 -0.022 0.000 0.199 95 K C -1.081 175.504 176.600 -0.026 0.000 1.412 95 K CA 0.146 56.419 56.287 -0.023 0.000 1.020 95 K CB 0.985 33.468 32.500 -0.029 0.000 1.487 95 K HN 0.068 8.310 8.250 -0.013 0.000 0.531 96 T N 3.159 117.699 114.554 -0.023 0.000 2.468 96 T HA -0.239 4.094 4.350 -0.028 0.000 0.491 96 T C -1.407 173.279 174.700 -0.025 0.000 0.810 96 T CA 0.785 62.872 62.100 -0.022 0.000 3.883 96 T CB -0.660 68.204 68.868 -0.007 0.000 0.645 96 T HN -0.431 7.798 8.240 -0.019 0.000 0.213 97 T N -2.272 112.252 114.554 -0.050 0.000 2.274 97 T HA -0.402 3.919 4.350 -0.047 0.000 0.178 97 T C 1.123 175.822 174.700 -0.002 0.000 1.049 97 T CA 1.391 63.465 62.100 -0.043 0.000 1.255 97 T CB 0.356 69.174 68.868 -0.083 0.000 0.980 97 T HN -0.216 7.981 8.240 -0.073 0.000 0.434 98 R N 3.771 124.271 120.500 -0.000 0.000 2.140 98 R HA -0.491 3.851 4.340 0.004 0.000 0.250 98 R C 0.900 177.210 176.300 0.018 0.000 1.150 98 R CA 2.625 58.730 56.100 0.007 0.000 0.966 98 R CB -0.614 29.689 30.300 0.006 0.000 0.869 98 R HN 0.481 8.746 8.270 -0.008 0.000 0.445 99 N N 0.247 118.968 118.700 0.036 0.000 3.243 99 N HA -0.042 4.702 4.740 0.007 0.000 0.310 99 N C -1.593 173.953 175.510 0.060 0.000 1.313 99 N CA -0.750 52.322 53.050 0.037 0.000 1.204 99 N CB -2.146 36.374 38.487 0.055 0.000 1.483 99 N HN -0.026 8.369 8.380 0.041 0.010 0.553 100 A N -0.606 122.237 122.820 0.039 0.000 2.133 100 A HA -0.450 3.904 4.320 0.056 0.000 0.325 100 A C -0.541 177.080 177.584 0.063 0.000 1.034 100 A CA 0.906 52.973 52.037 0.050 0.000 1.390 100 A CB -1.174 17.843 19.000 0.027 0.000 0.704 100 A HN -0.388 7.691 8.150 0.024 0.085 0.336 101 Y N 3.537 123.763 120.300 -0.124 0.000 3.012 101 Y HA -0.348 4.036 4.550 -0.302 -0.015 0.348 101 Y C 0.715 176.516 175.900 -0.164 0.000 1.280 101 Y CA 1.576 59.561 58.100 -0.191 0.000 1.492 101 Y CB 0.524 38.917 38.460 -0.112 0.000 1.315 101 Y HN -0.923 7.523 8.280 0.277 0.000 0.651 102 H N 0.509 119.560 119.070 -0.033 0.000 2.871 102 H HA -0.141 4.407 4.556 -0.013 0.000 0.377 102 H C 1.199 176.556 175.328 0.048 0.000 1.307 102 H CA 1.154 57.192 56.048 -0.016 0.000 1.449 102 H CB 0.921 30.642 29.762 -0.067 0.000 1.452 102 H HN 0.018 7.900 8.280 -0.663 0.000 0.619 103 Q N -0.653 119.261 119.800 0.189 0.000 2.197 103 Q HA -0.262 4.144 4.340 0.111 0.000 0.207 103 Q C 0.103 176.182 176.000 0.132 0.000 0.984 103 Q CA 2.193 58.073 55.803 0.128 0.000 0.869 103 Q CB 0.282 29.079 28.738 0.098 0.000 0.906 103 Q HN 0.521 8.911 8.270 0.200 0.000 0.426 104 K N -5.932 114.556 120.400 0.148 0.000 2.998 104 K HA -0.042 4.353 4.320 0.125 0.000 0.300 104 K C 0.363 177.019 176.600 0.092 0.000 3.036 104 K CA 0.172 56.537 56.287 0.129 0.000 1.614 104 K CB -0.578 32.005 32.500 0.138 0.000 3.244 104 K HN -0.479 7.850 8.250 0.165 0.020 0.272 105 Y N 2.893 123.221 120.300 0.048 0.000 2.955 105 Y HA 0.034 4.601 4.550 0.028 0.000 0.386 105 Y C -0.276 175.609 175.900 -0.024 0.000 1.069 105 Y CA 0.089 58.199 58.100 0.017 0.000 1.764 105 Y CB -1.469 36.994 38.460 0.006 0.000 1.646 105 Y HN 0.063 8.494 8.280 0.251 0.000 0.486 106 R N 0.000 120.525 120.500 0.042 0.000 2.786 106 R HA 0.000 4.139 4.340 -0.335 0.000 0.208 106 R CA 0.000 56.022 56.100 -0.130 0.000 0.921 106 R CB 0.000 30.213 30.300 -0.146 0.000 0.687 106 R HN 0.000 8.207 8.270 0.049 0.093 0.535