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 3bee_1_B DATA FIRST_RESID 145 DATA SEQUENCE AVTATQLAAK ATTLYYLHKQ AXTDEVSLLL EQALQLEPYN EAALSLIAND DATA SEQUENCE HFISFRFQEA IDTWVLLLDS NDPNLDRVTI IESINKAKKL 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 145 A HA 0.000 4.320 4.320 0.000 0.000 0.244 145 A C 0.000 177.586 177.584 0.003 0.000 1.274 145 A CA 0.000 52.038 52.037 0.002 0.000 0.836 145 A CB 0.000 19.001 19.000 0.002 0.000 0.831 146 V N 2.118 122.033 119.914 0.002 0.000 2.585 146 V HA 0.571 4.690 4.120 -0.001 0.000 0.296 146 V C 1.000 177.095 176.094 0.002 0.000 1.035 146 V CA 0.948 63.250 62.300 0.003 0.000 1.084 146 V CB 0.418 32.242 31.823 0.003 0.000 0.953 146 V HN 1.607 9.797 8.190 0.000 0.000 0.483 147 T N 2.485 117.041 114.554 0.004 0.000 2.816 147 T HA 0.538 4.888 4.350 -0.001 0.000 0.282 147 T C 1.373 176.074 174.700 0.002 0.000 0.993 147 T CA 0.371 62.473 62.100 0.004 0.000 0.994 147 T CB 1.311 70.184 68.868 0.007 0.000 1.025 147 T HN 1.727 9.967 8.240 0.000 0.000 0.529 148 A N 1.103 123.923 122.820 0.000 0.000 1.908 148 A HA -0.023 4.296 4.320 -0.001 0.000 0.218 148 A C 2.489 180.073 177.584 -0.000 0.000 1.181 148 A CA 2.160 54.195 52.037 -0.004 0.000 0.627 148 A CB -1.754 17.243 19.000 -0.006 0.000 0.818 148 A HN 0.921 9.071 8.150 0.000 0.000 0.445 149 T N -0.374 114.184 114.554 0.006 0.000 2.821 149 T HA -0.144 4.205 4.350 -0.001 0.000 0.267 149 T C 2.061 176.768 174.700 0.011 0.000 1.046 149 T CA 1.631 63.737 62.100 0.010 0.000 1.139 149 T CB -0.223 68.654 68.868 0.015 0.000 0.871 149 T HN 0.606 8.846 8.240 0.000 0.000 0.454 150 Q N 0.386 120.192 119.800 0.010 0.000 2.077 150 Q HA -0.071 4.269 4.340 -0.001 0.000 0.206 150 Q C 2.317 178.323 176.000 0.010 0.000 0.989 150 Q CA 1.393 57.203 55.803 0.012 0.000 0.853 150 Q CB -0.414 28.330 28.738 0.010 0.000 0.907 150 Q HN 0.463 8.733 8.270 0.000 0.000 0.418 151 L N -0.310 120.916 121.223 0.004 0.000 2.012 151 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 151 L C 2.455 179.324 176.870 -0.003 0.000 1.073 151 L CA 1.118 55.958 54.840 -0.001 0.000 0.748 151 L CB -0.587 41.467 42.059 -0.008 0.000 0.891 151 L HN 0.256 8.486 8.230 0.000 0.000 0.431 152 A N -0.262 122.555 122.820 -0.006 0.000 1.930 152 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 152 A C 2.511 180.097 177.584 0.002 0.000 1.175 152 A CA 1.566 53.595 52.037 -0.013 0.000 0.627 152 A CB -0.631 18.361 19.000 -0.013 0.000 0.815 152 A HN 0.409 8.559 8.150 0.000 0.000 0.443 153 A N -0.003 122.827 122.820 0.017 0.000 1.877 153 A HA -0.172 4.147 4.320 -0.001 0.000 0.216 153 A C 2.132 179.744 177.584 0.047 0.000 1.186 153 A CA 2.018 54.076 52.037 0.036 0.000 0.620 153 A CB -0.483 18.537 19.000 0.033 0.000 0.822 153 A HN 0.550 8.700 8.150 0.000 0.000 0.443 154 K N -0.302 120.120 120.400 0.036 0.000 2.032 154 K HA -0.111 4.208 4.320 -0.001 0.000 0.209 154 K C 2.150 178.780 176.600 0.050 0.000 1.048 154 K CA 1.339 57.652 56.287 0.043 0.000 0.927 154 K CB -0.370 32.148 32.500 0.030 0.000 0.712 154 K HN 0.351 8.601 8.250 0.000 0.000 0.441 155 A N 0.510 123.345 122.820 0.025 0.000 1.908 155 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 155 A C 2.171 179.772 177.584 0.028 0.000 1.181 155 A CA 2.289 54.334 52.037 0.012 0.000 0.627 155 A CB -1.070 17.911 19.000 -0.031 0.000 0.818 155 A HN 0.478 8.628 8.150 0.000 0.000 0.445 156 T N -0.354 114.218 114.554 0.029 0.000 2.708 156 T HA -0.119 4.230 4.350 -0.001 0.000 0.266 156 T C 2.035 176.867 174.700 0.219 0.000 1.037 156 T CA 1.924 64.062 62.100 0.063 0.000 1.146 156 T CB -0.612 68.316 68.868 0.100 0.000 0.865 156 T HN 0.553 8.793 8.240 0.000 0.000 0.435 157 T N 2.526 117.202 114.554 0.204 0.000 2.684 157 T HA 0.020 4.369 4.350 -0.001 0.000 0.267 157 T C 2.001 176.827 174.700 0.210 0.000 1.036 157 T CA 0.929 63.166 62.100 0.228 0.000 1.148 157 T CB -0.501 68.448 68.868 0.136 0.000 0.863 157 T HN 0.229 8.469 8.240 0.000 0.000 0.436 158 L N -0.321 121.003 121.223 0.169 0.000 2.046 158 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 158 L C 2.378 179.395 176.870 0.245 0.000 1.077 158 L CA 1.578 56.542 54.840 0.206 0.000 0.747 158 L CB -0.622 41.543 42.059 0.178 0.000 0.896 158 L HN 0.307 8.537 8.230 0.000 0.000 0.432 159 Y N -0.005 120.289 120.300 -0.011 0.000 2.114 159 Y HA -0.356 4.192 4.550 -0.002 0.000 0.282 159 Y C 2.443 178.253 175.900 -0.150 0.000 1.165 159 Y CA 1.818 59.832 58.100 -0.142 0.000 1.148 159 Y CB -0.477 37.786 38.460 -0.327 0.000 0.972 159 Y HN 0.048 8.328 8.280 0.000 0.000 0.504 160 Y N -0.119 120.243 120.300 0.103 0.000 2.242 160 Y HA -0.166 4.384 4.550 -0.000 0.000 0.291 160 Y C 2.305 178.174 175.900 -0.052 0.000 1.137 160 Y CA 1.362 59.447 58.100 -0.025 0.000 1.181 160 Y CB -0.619 37.880 38.460 0.064 0.000 0.989 160 Y HN 0.145 8.425 8.280 0.000 0.000 0.527 161 L N -1.025 120.263 121.223 0.108 0.000 2.291 161 L HA -0.166 4.174 4.340 -0.001 0.000 0.214 161 L C 1.321 178.090 176.870 -0.169 0.000 1.120 161 L CA 0.926 55.751 54.840 -0.024 0.000 0.799 161 L CB -0.361 41.671 42.059 -0.046 0.000 0.925 161 L HN 0.368 8.598 8.230 0.000 0.000 0.446 162 H N 0.714 119.751 119.070 -0.055 0.000 2.537 162 H HA 0.133 4.688 4.556 -0.001 0.000 0.295 162 H C 0.098 175.340 175.328 -0.143 0.000 1.054 162 H CA -0.056 55.941 56.048 -0.086 0.000 1.156 162 H CB 0.282 29.994 29.762 -0.083 0.000 1.468 162 H HN 0.183 8.463 8.280 0.000 0.000 0.551 163 K N 1.002 121.356 120.400 -0.077 0.000 3.162 163 K HA -0.239 4.080 4.320 -0.001 0.000 0.268 163 K C -0.292 176.159 176.600 -0.248 0.000 1.062 163 K CA 0.418 56.642 56.287 -0.105 0.000 0.769 163 K CB -1.382 31.082 32.500 -0.060 0.000 1.274 163 K HN 0.568 8.818 8.250 0.000 0.000 0.478 164 Q N -3.373 116.090 119.800 -0.562 0.000 2.464 164 Q HA -0.247 4.092 4.340 -0.001 0.000 0.304 164 Q C -0.256 175.228 176.000 -0.861 0.000 1.401 164 Q CA 0.900 55.971 55.803 -1.220 0.000 0.806 164 Q CB -1.238 27.152 28.738 -0.580 0.000 1.134 164 Q HN 0.630 8.900 8.270 0.000 0.000 0.411 168 D N 0.571 120.910 120.400 -0.100 0.000 2.133 168 D HA -0.140 4.500 4.640 -0.001 0.000 0.192 168 D C 1.681 177.936 176.300 -0.075 0.000 1.001 168 D CA 2.102 56.057 54.000 -0.074 0.000 0.844 168 D CB -0.077 40.686 40.800 -0.060 0.000 0.944 168 D HN 0.824 9.194 8.370 0.000 0.000 0.447 169 E N 0.321 120.464 120.200 -0.096 0.000 2.077 169 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 169 E C 2.100 178.662 176.600 -0.062 0.000 0.989 169 E CA 0.874 57.229 56.400 -0.075 0.000 0.800 169 E CB 0.129 29.778 29.700 -0.086 0.000 0.746 169 E HN 0.028 8.388 8.360 0.000 0.000 0.452 170 V N 0.655 120.522 119.914 -0.078 0.000 2.295 170 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 170 V C 2.428 178.486 176.094 -0.060 0.000 1.049 170 V CA 2.000 64.269 62.300 -0.050 0.000 1.024 170 V CB -0.579 31.229 31.823 -0.024 0.000 0.648 170 V HN 0.270 8.460 8.190 0.000 0.000 0.447 171 S N 0.013 115.673 115.700 -0.066 0.000 2.359 171 S HA -0.207 4.262 4.470 -0.001 0.000 0.224 171 S C 1.899 176.465 174.600 -0.056 0.000 1.035 171 S CA 1.803 59.963 58.200 -0.067 0.000 1.018 171 S CB -0.488 62.675 63.200 -0.062 0.000 0.876 171 S HN 0.428 8.738 8.310 0.000 0.000 0.448 172 L N 1.700 122.894 121.223 -0.048 0.000 2.012 172 L HA -0.072 4.267 4.340 -0.001 0.000 0.210 172 L C 2.033 178.882 176.870 -0.036 0.000 1.073 172 L CA 1.609 56.426 54.840 -0.039 0.000 0.748 172 L CB -0.524 41.515 42.059 -0.033 0.000 0.891 172 L HN 0.282 8.512 8.230 0.000 0.000 0.431 173 L N -1.496 119.706 121.223 -0.034 0.000 2.046 173 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 173 L C 2.455 179.303 176.870 -0.037 0.000 1.077 173 L CA 1.169 55.992 54.840 -0.029 0.000 0.747 173 L CB -0.521 41.526 42.059 -0.020 0.000 0.896 173 L HN 0.298 8.528 8.230 0.000 0.000 0.432 174 L N -0.747 120.445 121.223 -0.051 0.000 2.046 174 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 174 L C 2.702 179.538 176.870 -0.057 0.000 1.077 174 L CA 1.050 55.853 54.840 -0.062 0.000 0.747 174 L CB -0.523 41.484 42.059 -0.087 0.000 0.896 174 L HN 0.266 8.496 8.230 0.000 0.000 0.432 175 E N -0.065 120.103 120.200 -0.053 0.000 2.152 175 E HA -0.199 4.151 4.350 -0.001 0.000 0.192 175 E C 2.170 178.743 176.600 -0.044 0.000 0.983 175 E CA 0.907 57.278 56.400 -0.050 0.000 0.818 175 E CB -0.115 29.558 29.700 -0.045 0.000 0.758 175 E HN 0.579 8.939 8.360 0.000 0.000 0.467 176 Q N 0.308 120.086 119.800 -0.037 0.000 2.079 176 Q HA -0.061 4.279 4.340 -0.001 0.000 0.200 176 Q C 2.170 178.150 176.000 -0.032 0.000 0.974 176 Q CA 1.411 57.195 55.803 -0.031 0.000 0.840 176 Q CB -0.142 28.582 28.738 -0.024 0.000 0.898 176 Q HN 0.230 8.500 8.270 0.000 0.000 0.430 177 A N 0.723 123.523 122.820 -0.034 0.000 1.902 177 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 177 A C 1.996 179.555 177.584 -0.042 0.000 1.181 177 A CA 1.129 53.147 52.037 -0.031 0.000 0.623 177 A CB -0.608 18.375 19.000 -0.030 0.000 0.818 177 A HN 0.302 8.452 8.150 0.000 0.000 0.443 178 L N -0.720 120.469 121.223 -0.056 0.000 2.217 178 L HA -0.167 4.173 4.340 -0.001 0.000 0.211 178 L C 2.752 179.569 176.870 -0.087 0.000 1.107 178 L CA 0.796 55.588 54.840 -0.081 0.000 0.783 178 L CB -0.465 41.539 42.059 -0.091 0.000 0.919 178 L HN 0.472 8.702 8.230 0.000 0.000 0.442 179 Q N 0.016 119.777 119.800 -0.064 0.000 2.119 179 Q HA -0.157 4.182 4.340 -0.001 0.000 0.201 179 Q C 2.336 178.307 176.000 -0.047 0.000 0.972 179 Q CA 1.258 57.028 55.803 -0.056 0.000 0.847 179 Q CB -0.032 28.681 28.738 -0.041 0.000 0.903 179 Q HN 0.562 8.832 8.270 0.000 0.000 0.433 180 L N -0.038 121.162 121.223 -0.039 0.000 2.072 180 L HA -0.065 4.274 4.340 -0.001 0.000 0.205 180 L C 0.423 177.276 176.870 -0.028 0.000 1.079 180 L CA 0.987 55.811 54.840 -0.026 0.000 0.752 180 L CB 0.168 42.217 42.059 -0.017 0.000 0.906 180 L HN 0.081 8.311 8.230 0.000 0.000 0.436 181 E N -1.264 118.911 120.200 -0.041 0.000 2.502 181 E HA 0.157 4.507 4.350 -0.001 0.000 0.261 181 E C -2.001 174.538 176.600 -0.102 0.000 0.974 181 E CA -1.432 54.946 56.400 -0.037 0.000 0.795 181 E CB 1.838 31.538 29.700 -0.000 0.000 1.385 181 E HN -0.096 8.264 8.360 0.000 0.000 0.400 182 P HA -0.150 4.270 4.420 0.000 0.000 0.219 182 P C -0.085 176.846 177.300 -0.615 0.000 1.146 182 P CA 1.220 64.037 63.100 -0.470 0.000 0.808 182 P CB 0.112 31.393 31.700 -0.699 0.000 0.779 183 Y N -2.301 118.004 120.300 0.008 0.000 2.720 183 Y HA 0.211 4.760 4.550 -0.002 0.000 0.268 183 Y C 0.785 176.694 175.900 0.015 0.000 1.142 183 Y CA -1.224 56.885 58.100 0.015 0.000 1.193 183 Y CB -1.011 37.460 38.460 0.019 0.000 1.176 183 Y HN -0.080 8.200 8.280 0.000 0.000 0.542 184 N N 2.526 121.262 118.700 0.061 0.000 2.411 184 N HA -0.125 4.614 4.740 -0.001 0.000 0.265 184 N C 1.235 176.780 175.510 0.058 0.000 1.266 184 N CA 0.488 53.567 53.050 0.049 0.000 0.889 184 N CB 0.789 39.281 38.487 0.008 0.000 1.069 184 N HN 0.626 9.006 8.380 0.000 0.000 0.476 185 E N 4.012 124.251 120.200 0.066 0.000 2.047 185 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 185 E C 1.621 178.252 176.600 0.050 0.000 0.987 185 E CA 1.179 57.622 56.400 0.070 0.000 0.799 185 E CB -0.085 29.654 29.700 0.065 0.000 0.752 185 E HN 0.755 9.115 8.360 0.000 0.000 0.449 186 A N 1.386 124.225 122.820 0.033 0.000 1.883 186 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 186 A C 2.410 179.987 177.584 -0.012 0.000 1.186 186 A CA 2.133 54.180 52.037 0.018 0.000 0.624 186 A CB -0.930 18.079 19.000 0.016 0.000 0.822 186 A HN 0.439 8.589 8.150 0.000 0.000 0.444 187 A N -0.335 122.473 122.820 -0.019 0.000 1.858 187 A HA -0.036 4.283 4.320 -0.001 0.000 0.216 187 A C 2.190 179.735 177.584 -0.065 0.000 1.190 187 A CA 1.546 53.552 52.037 -0.052 0.000 0.617 187 A CB -0.684 18.288 19.000 -0.046 0.000 0.827 187 A HN 0.467 8.617 8.150 0.000 0.000 0.443 188 L N -0.306 120.902 121.223 -0.026 0.000 2.141 188 L HA -0.136 4.203 4.340 -0.001 0.000 0.209 188 L C 2.831 179.677 176.870 -0.041 0.000 1.094 188 L CA 1.268 56.092 54.840 -0.027 0.000 0.763 188 L CB -0.463 41.618 42.059 0.037 0.000 0.908 188 L HN 0.342 8.572 8.230 0.000 0.000 0.437 189 S N 0.345 116.056 115.700 0.020 0.000 2.356 189 S HA -0.198 4.272 4.470 -0.001 0.000 0.223 189 S C 1.863 176.435 174.600 -0.047 0.000 1.032 189 S CA 1.338 59.576 58.200 0.064 0.000 1.005 189 S CB -0.406 62.860 63.200 0.110 0.000 0.867 189 S HN 0.256 8.566 8.310 0.000 0.000 0.449 190 L N 2.109 123.266 121.223 -0.111 0.000 2.013 190 L HA -0.094 4.245 4.340 -0.001 0.000 0.212 190 L C 1.950 178.612 176.870 -0.347 0.000 1.073 190 L CA 1.675 56.361 54.840 -0.257 0.000 0.753 190 L CB -0.701 41.169 42.059 -0.315 0.000 0.890 190 L HN 0.307 8.537 8.230 0.000 0.000 0.432 191 I N -0.565 119.827 120.570 -0.297 0.000 2.179 191 I HA -0.307 3.862 4.170 -0.001 0.000 0.242 191 I C 2.601 178.497 176.117 -0.368 0.000 1.088 191 I CA 1.284 62.375 61.300 -0.348 0.000 1.357 191 I CB -0.733 37.133 38.000 -0.224 0.000 1.051 191 I HN 0.383 8.593 8.210 0.000 0.000 0.409 192 A N 1.006 123.619 122.820 -0.345 0.000 1.877 192 A HA -0.217 4.102 4.320 -0.001 0.000 0.216 192 A C 2.056 179.348 177.584 -0.486 0.000 1.186 192 A CA 2.045 53.711 52.037 -0.619 0.000 0.620 192 A CB -0.714 17.481 19.000 -1.341 0.000 0.822 192 A HN 0.405 8.555 8.150 0.000 0.000 0.443 193 N N 0.116 118.679 118.700 -0.228 0.000 2.166 193 N HA -0.149 4.590 4.740 -0.001 0.000 0.186 193 N C 1.452 176.975 175.510 0.022 0.000 1.019 193 N CA 1.669 54.728 53.050 0.016 0.000 0.856 193 N CB -0.515 38.014 38.487 0.070 0.000 0.993 193 N HN 0.695 9.075 8.380 0.000 0.000 0.426 194 D N -0.148 120.163 120.400 -0.149 0.000 2.097 194 D HA -0.149 4.490 4.640 -0.001 0.000 0.197 194 D C 1.747 177.968 176.300 -0.133 0.000 0.984 194 D CA 1.184 55.100 54.000 -0.140 0.000 0.826 194 D CB 0.002 40.620 40.800 -0.304 0.000 0.973 194 D HN 0.254 8.624 8.370 0.000 0.000 0.460 195 H N -0.667 118.324 119.070 -0.132 0.000 2.289 195 H HA -0.154 4.401 4.556 -0.001 0.000 0.296 195 H C 2.032 177.261 175.328 -0.164 0.000 1.091 195 H CA 1.449 57.404 56.048 -0.155 0.000 1.274 195 H CB -0.985 28.665 29.762 -0.186 0.000 1.364 195 H HN 0.290 8.570 8.280 0.000 0.000 0.490 196 F N 1.802 121.704 119.950 -0.080 0.000 2.069 196 F HA -0.214 4.312 4.527 -0.001 0.000 0.298 196 F C 2.546 178.245 175.800 -0.168 0.000 1.113 196 F CA 1.832 59.833 58.000 0.001 0.000 1.214 196 F CB -0.456 38.679 39.000 0.226 0.000 0.978 196 F HN 0.134 8.434 8.300 0.000 0.000 0.474 197 I N -2.413 118.142 120.570 -0.026 0.000 3.001 197 I HA -0.030 4.139 4.170 -0.001 0.000 0.268 197 I C 1.512 177.247 176.117 -0.636 0.000 1.267 197 I CA 1.245 62.377 61.300 -0.280 0.000 1.472 197 I CB -0.595 37.402 38.000 -0.005 0.000 1.089 197 I HN -0.027 8.183 8.210 0.000 0.000 0.468 198 S N 0.658 116.078 115.700 -0.466 0.000 2.605 198 S HA 0.256 4.726 4.470 -0.001 0.000 0.217 198 S C 0.341 174.717 174.600 -0.373 0.000 0.958 198 S CA -0.239 57.747 58.200 -0.358 0.000 0.919 198 S CB -0.489 62.634 63.200 -0.128 0.000 0.780 198 S HN 0.617 8.927 8.310 0.000 0.000 0.507 199 F N 0.520 120.129 119.950 -0.568 0.000 3.034 199 F HA -0.214 4.311 4.527 -0.003 0.000 0.286 199 F C 0.614 175.819 175.800 -0.992 0.000 0.804 199 F CA 0.211 57.529 58.000 -1.136 0.000 1.161 199 F CB -2.018 36.640 39.000 -0.569 0.000 1.317 199 F HN 0.169 8.469 8.300 0.000 0.000 0.453 200 R N 0.456 120.652 120.500 -0.506 0.000 4.071 200 R HA 0.263 4.603 4.340 -0.001 0.000 0.220 200 R C 0.874 177.046 176.300 -0.215 0.000 1.614 200 R CA -0.386 55.561 56.100 -0.256 0.000 1.505 200 R CB -0.318 29.936 30.300 -0.075 0.000 1.384 200 R HN 0.149 8.419 8.270 0.000 0.000 0.758 201 F N 0.479 120.454 119.950 0.041 0.000 2.134 201 F HA -0.223 4.303 4.527 -0.001 0.000 0.299 201 F C 2.621 178.463 175.800 0.069 0.000 1.097 201 F CA 1.163 59.213 58.000 0.084 0.000 1.264 201 F CB -0.295 38.762 39.000 0.095 0.000 1.001 201 F HN 0.274 8.574 8.300 0.000 0.000 0.479 202 Q N 0.808 120.712 119.800 0.173 0.000 2.050 202 Q HA -0.185 4.155 4.340 -0.001 0.000 0.202 202 Q C 1.961 177.945 176.000 -0.026 0.000 0.980 202 Q CA 1.908 57.762 55.803 0.085 0.000 0.840 202 Q CB -0.388 28.379 28.738 0.047 0.000 0.898 202 Q HN 0.478 8.748 8.270 0.000 0.000 0.424 203 E N -0.364 119.730 120.200 -0.175 0.000 2.110 203 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 203 E C 1.875 178.227 176.600 -0.413 0.000 0.988 203 E CA 0.852 56.989 56.400 -0.439 0.000 0.804 203 E CB -0.236 28.910 29.700 -0.924 0.000 0.745 203 E HN 0.497 8.857 8.360 0.000 0.000 0.458 204 A N 1.361 124.045 122.820 -0.227 0.000 1.883 204 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 204 A C 2.185 179.634 177.584 -0.224 0.000 1.186 204 A CA 1.208 53.075 52.037 -0.284 0.000 0.624 204 A CB -0.594 18.360 19.000 -0.075 0.000 0.822 204 A HN 0.127 8.277 8.150 0.000 0.000 0.444 205 I N -0.050 120.602 120.570 0.135 0.000 2.142 205 I HA -0.253 3.916 4.170 -0.001 0.000 0.240 205 I C 1.977 178.200 176.117 0.176 0.000 1.078 205 I CA 1.609 63.092 61.300 0.306 0.000 1.343 205 I CB -0.504 37.649 38.000 0.255 0.000 1.046 205 I HN 0.249 8.459 8.210 0.000 0.000 0.405 206 D N 0.442 120.877 120.400 0.058 0.000 2.133 206 D HA -0.176 4.463 4.640 -0.001 0.000 0.195 206 D C 2.207 178.521 176.300 0.024 0.000 0.997 206 D CA 1.868 55.884 54.000 0.028 0.000 0.840 206 D CB -0.565 40.217 40.800 -0.029 0.000 0.947 206 D HN 0.323 8.693 8.370 0.000 0.000 0.452 207 T N 0.062 114.587 114.554 -0.050 0.000 2.777 207 T HA -0.144 4.206 4.350 -0.001 0.000 0.266 207 T C 1.728 176.438 174.700 0.018 0.000 1.040 207 T CA 0.698 62.758 62.100 -0.066 0.000 1.141 207 T CB -0.233 68.540 68.868 -0.159 0.000 0.868 207 T HN 0.240 8.480 8.240 0.000 0.000 0.444 208 W N 1.214 122.554 121.300 0.067 0.000 2.363 208 W HA -0.022 4.638 4.660 0.000 0.000 0.296 208 W C 2.351 178.896 176.519 0.043 0.000 1.212 208 W CA -0.001 57.373 57.345 0.048 0.000 1.260 208 W CB -1.319 28.163 29.460 0.038 0.000 1.131 208 W HN 0.107 8.287 8.180 0.000 0.000 0.530 209 V N 0.493 120.564 119.914 0.262 0.000 2.407 209 V HA -0.286 3.833 4.120 -0.001 0.000 0.248 209 V C 2.241 178.417 176.094 0.137 0.000 1.055 209 V CA 1.602 63.999 62.300 0.161 0.000 1.049 209 V CB -1.219 30.677 31.823 0.123 0.000 0.662 209 V HN 0.035 8.225 8.190 0.000 0.000 0.455 210 L N -0.135 121.175 121.223 0.146 0.000 2.017 210 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 210 L C 2.217 179.231 176.870 0.241 0.000 1.073 210 L CA 1.900 56.849 54.840 0.182 0.000 0.745 210 L CB -0.737 41.408 42.059 0.144 0.000 0.894 210 L HN 0.291 8.521 8.230 0.000 0.000 0.432 211 L N -0.544 120.809 121.223 0.216 0.000 2.079 211 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 211 L C 2.201 179.146 176.870 0.125 0.000 1.081 211 L CA 1.810 56.780 54.840 0.217 0.000 0.752 211 L CB -0.740 41.460 42.059 0.234 0.000 0.896 211 L HN 0.327 8.557 8.230 0.000 0.000 0.433 212 L N -0.755 120.526 121.223 0.097 0.000 2.456 212 L HA -0.128 4.212 4.340 -0.001 0.000 0.224 212 L C 1.428 178.258 176.870 -0.067 0.000 1.148 212 L CA 0.465 55.318 54.840 0.021 0.000 0.825 212 L CB -0.614 41.466 42.059 0.035 0.000 0.937 212 L HN 0.241 8.471 8.230 0.000 0.000 0.450 213 D N -0.617 119.710 120.400 -0.122 0.000 2.363 213 D HA -0.037 4.602 4.640 -0.001 0.000 0.220 213 D C 1.182 177.026 176.300 -0.761 0.000 0.994 213 D CA 0.235 54.026 54.000 -0.348 0.000 0.890 213 D CB 0.118 40.749 40.800 -0.282 0.000 0.906 213 D HN 0.037 8.407 8.370 0.000 0.000 0.530 214 S N 0.323 115.687 115.700 -0.561 0.000 2.558 214 S HA -0.061 4.409 4.470 -0.001 0.000 0.287 214 S C 1.167 175.617 174.600 -0.250 0.000 1.321 214 S CA -0.172 57.792 58.200 -0.393 0.000 1.048 214 S CB 0.457 63.617 63.200 -0.066 0.000 0.844 214 S HN 0.067 8.377 8.310 0.000 0.000 0.512 215 N N 1.781 120.383 118.700 -0.164 0.000 2.336 215 N HA 0.049 4.788 4.740 -0.001 0.000 0.189 215 N C -0.519 174.968 175.510 -0.039 0.000 1.113 215 N CA 0.047 53.045 53.050 -0.087 0.000 0.858 215 N CB -0.072 38.383 38.487 -0.052 0.000 0.970 215 N HN 0.663 9.043 8.380 0.000 0.000 0.471 216 D N 1.325 121.711 120.400 -0.023 0.000 2.363 216 D HA 0.052 4.692 4.640 -0.001 0.000 0.263 216 D C -1.558 174.735 176.300 -0.012 0.000 1.258 216 D CA -1.620 52.378 54.000 -0.004 0.000 0.907 216 D CB 1.291 42.100 40.800 0.014 0.000 1.107 216 D HN 0.082 8.452 8.370 0.000 0.000 0.495 217 P HA -0.038 4.382 4.420 0.000 0.000 0.223 217 P C 0.147 177.441 177.300 -0.011 0.000 1.151 217 P CA 0.890 63.982 63.100 -0.013 0.000 0.787 217 P CB 0.221 31.915 31.700 -0.010 0.000 0.788 218 N N -1.228 117.469 118.700 -0.006 0.000 2.280 218 N HA 0.073 4.813 4.740 -0.001 0.000 0.192 218 N C 0.164 175.672 175.510 -0.004 0.000 1.109 218 N CA -0.365 52.682 53.050 -0.005 0.000 0.855 218 N CB -0.221 38.265 38.487 -0.001 0.000 0.974 218 N HN 0.039 8.419 8.380 0.000 0.000 0.482 219 L N 1.329 122.549 121.223 -0.004 0.000 2.490 219 L HA 0.010 4.349 4.340 -0.001 0.000 0.274 219 L C 0.128 176.991 176.870 -0.013 0.000 1.201 219 L CA 0.221 55.060 54.840 -0.001 0.000 0.869 219 L CB 0.390 42.450 42.059 0.002 0.000 1.123 219 L HN 0.036 8.266 8.230 0.000 0.000 0.484 220 D N 4.097 124.487 120.400 -0.016 0.000 2.551 220 D HA 0.072 4.711 4.640 -0.001 0.000 0.223 220 D C 1.197 177.467 176.300 -0.049 0.000 1.144 220 D CA 0.186 54.167 54.000 -0.032 0.000 1.025 220 D CB 0.210 40.988 40.800 -0.036 0.000 1.085 220 D HN 0.574 8.944 8.370 0.000 0.000 0.506 221 R N 1.138 121.611 120.500 -0.044 0.000 2.092 221 R HA -0.075 4.265 4.340 -0.001 0.000 0.231 221 R C 2.079 178.333 176.300 -0.077 0.000 1.119 221 R CA 0.715 56.783 56.100 -0.052 0.000 0.970 221 R CB 0.027 30.303 30.300 -0.039 0.000 0.864 221 R HN 0.248 8.518 8.270 0.000 0.000 0.440 222 V N 0.494 120.365 119.914 -0.072 0.000 2.287 222 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 222 V C 2.092 178.114 176.094 -0.119 0.000 1.053 222 V CA 2.292 64.543 62.300 -0.082 0.000 1.027 222 V CB -0.523 31.262 31.823 -0.063 0.000 0.646 222 V HN 0.406 8.596 8.190 0.000 0.000 0.447 223 T N 0.091 114.567 114.554 -0.129 0.000 2.777 223 T HA -0.079 4.270 4.350 -0.001 0.000 0.266 223 T C 1.804 176.328 174.700 -0.293 0.000 1.040 223 T CA 1.625 63.618 62.100 -0.177 0.000 1.141 223 T CB -0.266 68.517 68.868 -0.140 0.000 0.868 223 T HN 0.348 8.588 8.240 0.000 0.000 0.444 224 I N 0.757 121.153 120.570 -0.289 0.000 2.208 224 I HA -0.163 4.006 4.170 -0.001 0.000 0.245 224 I C 2.227 178.083 176.117 -0.434 0.000 1.097 224 I CA 1.369 62.395 61.300 -0.456 0.000 1.363 224 I CB -0.455 37.401 38.000 -0.240 0.000 1.051 224 I HN 0.228 8.438 8.210 0.000 0.000 0.413 225 I N 0.573 121.001 120.570 -0.237 0.000 2.226 225 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 225 I C 2.442 178.441 176.117 -0.197 0.000 1.100 225 I CA 1.513 62.712 61.300 -0.168 0.000 1.374 225 I CB -0.478 37.464 38.000 -0.096 0.000 1.057 225 I HN 0.267 8.477 8.210 0.000 0.000 0.413 226 E N 0.523 120.593 120.200 -0.217 0.000 2.085 226 E HA -0.193 4.156 4.350 -0.001 0.000 0.194 226 E C 2.332 178.761 176.600 -0.285 0.000 0.994 226 E CA 1.653 57.931 56.400 -0.203 0.000 0.801 226 E CB -0.064 29.525 29.700 -0.185 0.000 0.743 226 E HN 0.392 8.752 8.360 0.000 0.000 0.453 227 S N 0.647 116.037 115.700 -0.518 0.000 2.368 227 S HA -0.107 4.362 4.470 -0.001 0.000 0.224 227 S C 2.033 176.298 174.600 -0.560 0.000 1.029 227 S CA 0.698 58.400 58.200 -0.831 0.000 0.988 227 S CB -0.151 62.002 63.200 -1.745 0.000 0.838 227 S HN 0.192 8.502 8.310 0.000 0.000 0.462 228 I N 2.325 122.649 120.570 -0.409 0.000 2.163 228 I HA -0.255 3.915 4.170 -0.001 0.000 0.243 228 I C 2.108 178.252 176.117 0.044 0.000 1.085 228 I CA 1.057 62.367 61.300 0.016 0.000 1.347 228 I CB -0.499 37.527 38.000 0.044 0.000 1.044 228 I HN 0.238 8.448 8.210 0.000 0.000 0.408 229 N N 0.744 119.423 118.700 -0.035 0.000 2.120 229 N HA -0.199 4.540 4.740 -0.001 0.000 0.188 229 N C 1.789 177.304 175.510 0.007 0.000 1.024 229 N CA 1.093 54.136 53.050 -0.012 0.000 0.852 229 N CB -0.346 38.118 38.487 -0.039 0.000 1.003 229 N HN 0.177 8.557 8.380 0.000 0.000 0.424 230 K N 1.498 121.900 120.400 0.003 0.000 2.032 230 K HA 0.044 4.364 4.320 -0.001 0.000 0.209 230 K C 1.800 178.473 176.600 0.122 0.000 1.048 230 K CA 1.474 57.800 56.287 0.065 0.000 0.927 230 K CB -0.840 31.709 32.500 0.081 0.000 0.712 230 K HN 0.110 8.360 8.250 0.000 0.000 0.441 231 A N 0.904 123.887 122.820 0.271 0.000 1.908 231 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 231 A C 2.041 179.632 177.584 0.011 0.000 1.181 231 A CA 1.996 54.190 52.037 0.262 0.000 0.627 231 A CB -0.483 18.905 19.000 0.647 0.000 0.818 231 A HN 0.388 8.538 8.150 0.000 0.000 0.445 232 K N -0.478 119.964 120.400 0.070 0.000 2.057 232 K HA -0.177 4.142 4.320 -0.001 0.000 0.207 232 K C 2.229 178.811 176.600 -0.031 0.000 1.049 232 K CA 1.660 57.967 56.287 0.034 0.000 0.931 232 K CB -0.162 32.365 32.500 0.044 0.000 0.714 232 K HN 0.543 8.793 8.250 0.000 0.000 0.440 233 K N 1.023 121.395 120.400 -0.046 0.000 2.148 233 K HA -0.068 4.252 4.320 -0.001 0.000 0.204 233 K C 0.853 177.374 176.600 -0.131 0.000 1.050 233 K CA 0.531 56.781 56.287 -0.062 0.000 0.942 233 K CB 0.051 32.530 32.500 -0.036 0.000 0.724 233 K HN -0.004 8.246 8.250 0.000 0.000 0.446 234 L N 0.000 121.054 121.223 -0.282 0.000 2.949 234 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 234 L CA 0.000 54.546 54.840 -0.489 0.000 0.813 234 L CB 0.000 41.461 42.059 -0.996 0.000 0.961 234 L HN 0.000 8.230 8.230 0.000 0.000 0.502