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 1zlj_1_G DATA FIRST_RESID 145 DATA SEQUENCE DPLSGLTDQE RTLLGLLSEG LTNKQIADRX FLAEKTVKNY VSRLLAKLGX DATA SEQUENCE ERRTQAAVFA TELKRSRPP 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 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 145 D C 0.000 176.296 176.300 -0.006 0.000 0.000 145 D CA 0.000 53.998 54.000 -0.004 0.000 0.000 145 D CB 0.000 40.798 40.800 -0.004 0.000 0.000 146 P HA 0.282 4.702 4.420 -0.000 0.000 0.272 146 P C -0.215 177.078 177.300 -0.011 0.000 1.240 146 P CA -0.671 62.423 63.100 -0.009 0.000 0.791 146 P CB 0.832 32.526 31.700 -0.010 0.000 0.978 147 L N 1.344 122.558 121.223 -0.015 0.000 2.395 147 L HA 0.035 4.375 4.340 -0.000 0.000 0.268 147 L C 1.012 177.870 176.870 -0.020 0.000 1.223 147 L CA 0.112 54.941 54.840 -0.018 0.000 1.093 147 L CB -0.200 41.844 42.059 -0.025 0.000 1.349 147 L HN 0.398 8.628 8.230 -0.000 0.000 0.427 148 S N 1.120 116.811 115.700 -0.015 0.000 2.446 148 S HA 0.086 4.556 4.470 -0.000 0.000 0.225 148 S C 1.086 175.677 174.600 -0.014 0.000 1.016 148 S CA 0.453 58.644 58.200 -0.015 0.000 0.943 148 S CB 0.233 63.427 63.200 -0.011 0.000 0.786 148 S HN 0.759 9.069 8.310 -0.000 0.000 0.508 149 G N 0.884 109.679 108.800 -0.008 0.000 2.508 149 G HA2 0.576 4.536 3.960 -0.000 0.000 0.278 149 G HA3 0.576 4.536 3.960 -0.000 0.000 0.278 149 G C -0.587 174.309 174.900 -0.008 0.000 1.389 149 G CA -0.710 44.390 45.100 0.000 0.000 1.050 149 G HN 0.273 8.563 8.290 -0.000 0.000 0.522 150 L N 0.684 121.909 121.223 0.003 0.000 2.309 150 L HA 0.355 4.695 4.340 -0.000 0.000 0.282 150 L C 1.143 178.003 176.870 -0.016 0.000 1.036 150 L CA -0.865 53.971 54.840 -0.006 0.000 0.806 150 L CB 1.611 43.681 42.059 0.018 0.000 1.220 150 L HN 0.717 8.947 8.230 -0.000 0.000 0.429 151 T N -2.776 111.754 114.554 -0.039 0.000 2.766 151 T HA 0.046 4.396 4.350 -0.000 0.000 0.295 151 T C 0.825 175.509 174.700 -0.027 0.000 1.024 151 T CA -0.694 61.380 62.100 -0.042 0.000 1.018 151 T CB 0.950 69.771 68.868 -0.078 0.000 1.002 151 T HN 0.524 8.764 8.240 -0.000 0.000 0.532 152 D N 0.276 120.665 120.400 -0.018 0.000 2.133 152 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 152 D C 2.207 178.507 176.300 -0.000 0.000 0.997 152 D CA 1.349 55.347 54.000 -0.003 0.000 0.840 152 D CB -0.103 40.700 40.800 0.003 0.000 0.947 152 D HN 0.536 8.906 8.370 -0.000 0.000 0.452 153 Q N 0.525 120.315 119.800 -0.017 0.000 2.124 153 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 153 Q C 2.058 178.053 176.000 -0.008 0.000 0.977 153 Q CA 0.854 56.654 55.803 -0.004 0.000 0.850 153 Q CB -0.163 28.554 28.738 -0.035 0.000 0.901 153 Q HN 0.532 8.802 8.270 -0.000 0.000 0.429 154 E N 0.127 120.299 120.200 -0.046 0.000 2.152 154 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 154 E C 2.114 178.724 176.600 0.017 0.000 0.983 154 E CA 0.354 56.738 56.400 -0.027 0.000 0.818 154 E CB 0.078 29.747 29.700 -0.051 0.000 0.758 154 E HN 0.221 8.581 8.360 -0.000 0.000 0.467 155 R N 0.047 120.558 120.500 0.018 0.000 2.066 155 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 155 R C 2.430 178.752 176.300 0.037 0.000 1.131 155 R CA 1.559 57.679 56.100 0.034 0.000 0.955 155 R CB -0.328 29.987 30.300 0.025 0.000 0.851 155 R HN 0.073 8.343 8.270 -0.000 0.000 0.432 156 T N 1.890 116.465 114.554 0.034 0.000 2.720 156 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 156 T C 1.753 176.481 174.700 0.047 0.000 1.037 156 T CA 0.931 63.054 62.100 0.040 0.000 1.144 156 T CB -0.157 68.738 68.868 0.045 0.000 0.864 156 T HN 0.146 8.386 8.240 -0.000 0.000 0.444 157 L N 0.211 121.468 121.223 0.056 0.000 2.042 157 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 157 L C 2.382 179.288 176.870 0.058 0.000 1.076 157 L CA 1.335 56.214 54.840 0.066 0.000 0.749 157 L CB -0.361 41.748 42.059 0.082 0.000 0.893 157 L HN 0.269 8.499 8.230 -0.000 0.000 0.432 158 L N -0.190 121.070 121.223 0.061 0.000 2.056 158 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 158 L C 2.485 179.390 176.870 0.058 0.000 1.078 158 L CA 2.004 56.889 54.840 0.075 0.000 0.749 158 L CB -1.163 40.958 42.059 0.104 0.000 0.901 158 L HN 0.207 8.437 8.230 -0.000 0.000 0.433 159 G N -0.888 107.938 108.800 0.044 0.000 2.418 159 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 159 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 159 G C 1.610 176.526 174.900 0.027 0.000 1.158 159 G CA 1.042 46.160 45.100 0.029 0.000 0.771 159 G HN 0.390 8.680 8.290 -0.000 0.000 0.545 160 L N -0.281 120.960 121.223 0.030 0.000 2.093 160 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 160 L C 2.729 179.613 176.870 0.024 0.000 1.085 160 L CA 0.022 54.876 54.840 0.023 0.000 0.755 160 L CB -0.424 41.649 42.059 0.022 0.000 0.904 160 L HN 0.088 8.318 8.230 -0.000 0.000 0.435 161 L N 0.264 121.506 121.223 0.033 0.000 2.043 161 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 161 L C 2.883 179.771 176.870 0.030 0.000 1.075 161 L CA 2.273 57.133 54.840 0.033 0.000 0.752 161 L CB -1.294 40.792 42.059 0.044 0.000 0.891 161 L HN 0.422 8.652 8.230 -0.000 0.000 0.432 162 S N -1.679 114.040 115.700 0.032 0.000 2.515 162 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 162 S C 1.410 176.020 174.600 0.016 0.000 0.987 162 S CA 0.476 58.692 58.200 0.026 0.000 0.936 162 S CB -0.261 62.954 63.200 0.024 0.000 0.766 162 S HN 0.437 8.747 8.310 -0.000 0.000 0.528 163 E N 0.994 121.202 120.200 0.013 0.000 2.489 163 E HA 0.181 4.531 4.350 -0.000 0.000 0.193 163 E C 1.376 177.979 176.600 0.007 0.000 1.057 163 E CA 0.528 56.933 56.400 0.008 0.000 0.866 163 E CB -0.218 29.485 29.700 0.006 0.000 0.916 163 E HN 0.729 9.089 8.360 -0.000 0.000 0.500 164 G N 1.516 110.322 108.800 0.010 0.000 2.148 164 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.254 164 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.254 164 G C 0.324 175.227 174.900 0.004 0.000 0.981 164 G CA 0.240 45.344 45.100 0.008 0.000 0.670 164 G HN 0.218 8.508 8.290 -0.000 0.000 0.528 165 L N 1.341 122.566 121.223 0.004 0.000 2.452 165 L HA 0.491 4.831 4.340 -0.000 0.000 0.267 165 L C 1.678 178.547 176.870 -0.001 0.000 1.188 165 L CA 0.035 54.874 54.840 -0.002 0.000 0.821 165 L CB 0.562 42.619 42.059 -0.004 0.000 1.102 165 L HN 0.415 8.645 8.230 -0.000 0.000 0.470 166 T N -2.185 112.365 114.554 -0.007 0.000 2.788 166 T HA 0.127 4.477 4.350 -0.000 0.000 0.280 166 T C 1.010 175.704 174.700 -0.011 0.000 0.984 166 T CA -0.717 61.379 62.100 -0.008 0.000 0.972 166 T CB 0.723 69.584 68.868 -0.012 0.000 1.039 166 T HN 0.471 8.711 8.240 -0.000 0.000 0.530 167 N N 0.015 118.708 118.700 -0.012 0.000 2.166 167 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 167 N C 1.989 177.481 175.510 -0.030 0.000 1.019 167 N CA 1.013 54.053 53.050 -0.017 0.000 0.856 167 N CB -0.532 37.944 38.487 -0.019 0.000 0.993 167 N HN 0.580 8.960 8.380 -0.000 0.000 0.426 168 K N 1.112 121.494 120.400 -0.030 0.000 2.057 168 K HA -0.011 4.309 4.320 -0.000 0.000 0.206 168 K C 1.998 178.570 176.600 -0.047 0.000 1.050 168 K CA 1.093 57.357 56.287 -0.039 0.000 0.935 168 K CB -0.298 32.183 32.500 -0.033 0.000 0.715 168 K HN 0.429 8.679 8.250 -0.000 0.000 0.439 169 Q N -0.514 119.263 119.800 -0.039 0.000 2.119 169 Q HA 0.038 4.378 4.340 -0.000 0.000 0.201 169 Q C 2.247 178.216 176.000 -0.052 0.000 0.972 169 Q CA 1.867 57.644 55.803 -0.045 0.000 0.847 169 Q CB -0.230 28.490 28.738 -0.031 0.000 0.903 169 Q HN 0.465 8.735 8.270 -0.000 0.000 0.433 170 I N 0.586 121.134 120.570 -0.036 0.000 2.202 170 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 170 I C 2.462 178.551 176.117 -0.046 0.000 1.091 170 I CA 0.877 62.161 61.300 -0.027 0.000 1.368 170 I CB -0.439 37.560 38.000 -0.002 0.000 1.058 170 I HN 0.144 8.354 8.210 -0.000 0.000 0.410 171 A N 0.530 123.317 122.820 -0.055 0.000 1.917 171 A HA -0.323 3.997 4.320 -0.000 0.000 0.219 171 A C 1.915 179.425 177.584 -0.123 0.000 1.182 171 A CA 2.545 54.538 52.037 -0.072 0.000 0.633 171 A CB -0.877 18.081 19.000 -0.069 0.000 0.819 171 A HN 0.380 8.530 8.150 -0.000 0.000 0.448 172 D N -0.784 119.530 120.400 -0.143 0.000 2.123 172 D HA -0.066 4.574 4.640 -0.000 0.000 0.196 172 D C 1.427 177.514 176.300 -0.355 0.000 0.992 172 D CA 1.003 54.864 54.000 -0.231 0.000 0.833 172 D CB -0.040 40.664 40.800 -0.161 0.000 0.954 172 D HN 0.484 8.854 8.370 -0.000 0.000 0.455 176 L N 0.496 121.763 121.223 0.073 0.000 2.301 176 L HA 0.937 5.277 4.340 -0.000 0.000 0.264 176 L C 0.362 177.215 176.870 -0.028 0.000 1.016 176 L CA -1.395 53.455 54.840 0.017 0.000 0.821 176 L CB 1.814 43.851 42.059 -0.037 0.000 1.346 176 L HN 0.143 8.373 8.230 -0.000 0.000 0.429 177 A N 0.203 122.992 122.820 -0.051 0.000 2.371 177 A HA 0.140 4.460 4.320 -0.000 0.000 0.257 177 A C 1.004 178.536 177.584 -0.086 0.000 1.089 177 A CA -0.105 51.898 52.037 -0.057 0.000 0.794 177 A CB 0.476 19.445 19.000 -0.051 0.000 1.029 177 A HN 0.940 9.090 8.150 -0.000 0.000 0.488 178 E N 1.273 121.433 120.200 -0.067 0.000 2.118 178 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 178 E C 2.000 178.551 176.600 -0.081 0.000 0.992 178 E CA 1.707 58.066 56.400 -0.068 0.000 0.804 178 E CB 0.026 29.698 29.700 -0.048 0.000 0.741 178 E HN 0.566 8.926 8.360 -0.000 0.000 0.458 179 K N -0.265 120.089 120.400 -0.076 0.000 2.063 179 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 179 K C 2.121 178.643 176.600 -0.131 0.000 1.048 179 K CA 1.961 58.201 56.287 -0.078 0.000 0.928 179 K CB -1.038 31.428 32.500 -0.057 0.000 0.713 179 K HN 0.425 8.675 8.250 -0.000 0.000 0.442 180 T N 0.415 114.849 114.554 -0.199 0.000 2.746 180 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 180 T C 1.884 176.234 174.700 -0.582 0.000 1.039 180 T CA 1.557 63.417 62.100 -0.401 0.000 1.142 180 T CB -0.343 68.262 68.868 -0.438 0.000 0.866 180 T HN 0.205 8.445 8.240 -0.000 0.000 0.444 181 V N 1.696 121.398 119.914 -0.353 0.000 2.343 181 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 181 V C 2.569 178.620 176.094 -0.072 0.000 1.051 181 V CA 1.539 63.721 62.300 -0.196 0.000 1.036 181 V CB -0.541 31.230 31.823 -0.088 0.000 0.654 181 V HN 0.443 8.633 8.190 -0.000 0.000 0.451 182 K N 0.347 120.704 120.400 -0.072 0.000 2.032 182 K HA -0.263 4.057 4.320 -0.000 0.000 0.209 182 K C 2.114 178.719 176.600 0.008 0.000 1.048 182 K CA 2.065 58.339 56.287 -0.023 0.000 0.927 182 K CB -0.371 32.112 32.500 -0.028 0.000 0.712 182 K HN 0.552 8.802 8.250 -0.000 0.000 0.441 183 N N -0.599 118.095 118.700 -0.010 0.000 2.120 183 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 183 N C 1.688 177.316 175.510 0.197 0.000 1.024 183 N CA 1.009 54.094 53.050 0.060 0.000 0.852 183 N CB -0.021 38.490 38.487 0.040 0.000 1.003 183 N HN 0.203 8.583 8.380 -0.000 0.000 0.424 184 Y N 1.116 121.418 120.300 0.003 0.000 2.224 184 Y HA -0.091 4.459 4.550 -0.000 0.000 0.289 184 Y C 2.502 178.403 175.900 0.001 0.000 1.146 184 Y CA 0.327 58.429 58.100 0.004 0.000 1.182 184 Y CB -0.871 37.594 38.460 0.008 0.000 0.983 184 Y HN -0.089 8.191 8.280 -0.000 0.000 0.524 185 V N -0.972 119.041 119.914 0.165 0.000 2.358 185 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 185 V C 2.581 178.708 176.094 0.054 0.000 1.047 185 V CA 1.882 64.234 62.300 0.086 0.000 1.035 185 V CB -0.966 30.892 31.823 0.057 0.000 0.658 185 V HN 0.410 8.600 8.190 -0.000 0.000 0.452 186 S N -0.248 115.484 115.700 0.053 0.000 2.359 186 S HA -0.259 4.211 4.470 -0.000 0.000 0.224 186 S C 2.209 176.824 174.600 0.026 0.000 1.035 186 S CA 1.809 60.029 58.200 0.033 0.000 1.018 186 S CB -0.272 62.947 63.200 0.031 0.000 0.876 186 S HN 0.537 8.847 8.310 -0.000 0.000 0.448 187 R N -0.122 120.404 120.500 0.043 0.000 2.081 187 R HA -0.041 4.298 4.340 -0.000 0.000 0.235 187 R C 2.379 178.675 176.300 -0.006 0.000 1.131 187 R CA 1.500 57.611 56.100 0.020 0.000 0.960 187 R CB -0.642 29.674 30.300 0.027 0.000 0.856 187 R HN 0.436 8.706 8.270 -0.000 0.000 0.436 188 L N 1.319 122.542 121.223 0.000 0.000 1.989 188 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 188 L C 1.975 178.822 176.870 -0.038 0.000 1.071 188 L CA 1.692 56.520 54.840 -0.020 0.000 0.749 188 L CB -0.595 41.465 42.059 0.002 0.000 0.890 188 L HN 0.143 8.373 8.230 -0.000 0.000 0.431 189 L N -0.536 120.673 121.223 -0.025 0.000 2.042 189 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 189 L C 2.669 179.509 176.870 -0.052 0.000 1.076 189 L CA 1.389 56.204 54.840 -0.042 0.000 0.749 189 L CB -0.948 41.098 42.059 -0.022 0.000 0.893 189 L HN 0.432 8.662 8.230 -0.000 0.000 0.432 190 A N -0.253 122.547 122.820 -0.034 0.000 1.902 190 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 190 A C 2.388 179.945 177.584 -0.046 0.000 1.181 190 A CA 1.873 53.890 52.037 -0.033 0.000 0.623 190 A CB -0.438 18.551 19.000 -0.019 0.000 0.818 190 A HN 0.315 8.465 8.150 -0.000 0.000 0.443 191 K N -0.328 120.042 120.400 -0.050 0.000 2.032 191 K HA -0.067 4.253 4.320 -0.000 0.000 0.209 191 K C 1.561 178.110 176.600 -0.085 0.000 1.048 191 K CA 1.525 57.778 56.287 -0.057 0.000 0.927 191 K CB -0.286 32.181 32.500 -0.054 0.000 0.712 191 K HN 0.497 8.747 8.250 -0.000 0.000 0.441 192 L N 0.398 121.547 121.223 -0.123 0.000 2.599 192 L HA 0.110 4.450 4.340 -0.000 0.000 0.230 192 L C 0.998 177.770 176.870 -0.164 0.000 1.141 192 L CA 0.167 54.889 54.840 -0.198 0.000 0.877 192 L CB -0.545 41.316 42.059 -0.331 0.000 1.009 192 L HN 0.481 8.711 8.230 -0.000 0.000 0.447 196 R N 0.431 120.926 120.500 -0.008 0.000 2.725 196 R HA 0.444 4.784 4.340 -0.000 0.000 0.277 196 R C 0.417 176.720 176.300 0.005 0.000 0.987 196 R CA -0.592 55.508 56.100 -0.000 0.000 0.901 196 R CB 1.562 31.864 30.300 0.003 0.000 1.207 196 R HN -0.120 8.150 8.270 -0.000 0.000 0.463 197 R N 0.329 120.834 120.500 0.009 0.000 2.105 197 R HA -0.130 4.210 4.340 -0.000 0.000 0.239 197 R C 1.028 177.342 176.300 0.024 0.000 1.135 197 R CA 2.133 58.242 56.100 0.016 0.000 0.967 197 R CB 0.006 30.314 30.300 0.015 0.000 0.861 197 R HN 0.567 8.837 8.270 -0.000 0.000 0.442 198 T N 0.677 115.243 114.554 0.021 0.000 2.867 198 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 198 T C 1.599 176.322 174.700 0.038 0.000 1.057 198 T CA 1.201 63.318 62.100 0.027 0.000 1.136 198 T CB -0.014 68.866 68.868 0.020 0.000 0.874 198 T HN 0.418 8.658 8.240 -0.000 0.000 0.466 199 Q N 0.426 120.245 119.800 0.032 0.000 2.124 199 Q HA 0.018 4.358 4.340 -0.000 0.000 0.202 199 Q C 2.616 178.660 176.000 0.072 0.000 0.977 199 Q CA 1.399 57.227 55.803 0.042 0.000 0.850 199 Q CB -0.198 28.547 28.738 0.012 0.000 0.901 199 Q HN 0.528 8.798 8.270 -0.000 0.000 0.429 200 A N 0.801 123.654 122.820 0.055 0.000 1.930 200 A HA 0.024 4.344 4.320 -0.000 0.000 0.215 200 A C 2.257 179.926 177.584 0.142 0.000 1.176 200 A CA 1.219 53.308 52.037 0.087 0.000 0.632 200 A CB -0.610 18.415 19.000 0.042 0.000 0.819 200 A HN 0.366 8.516 8.150 -0.000 0.000 0.445 201 A N -0.361 122.513 122.820 0.090 0.000 1.902 201 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 201 A C 2.207 179.838 177.584 0.078 0.000 1.181 201 A CA 1.791 53.873 52.037 0.075 0.000 0.623 201 A CB -0.911 18.117 19.000 0.046 0.000 0.818 201 A HN 0.358 8.508 8.150 -0.000 0.000 0.443 202 V N -1.170 118.795 119.914 0.084 0.000 2.295 202 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 202 V C 2.256 178.407 176.094 0.095 0.000 1.049 202 V CA 2.106 64.450 62.300 0.074 0.000 1.024 202 V CB -1.004 30.860 31.823 0.069 0.000 0.648 202 V HN 0.621 8.811 8.190 -0.000 0.000 0.447 203 F N 1.606 121.558 119.950 0.002 0.000 2.065 203 F HA -0.281 4.246 4.527 0.000 0.000 0.298 203 F C 2.311 178.112 175.800 0.002 0.000 1.112 203 F CA 1.865 59.866 58.000 0.002 0.000 1.212 203 F CB -0.630 38.371 39.000 0.002 0.000 0.975 203 F HN 0.082 8.382 8.300 -0.000 0.000 0.476 204 A N -0.747 122.115 122.820 0.070 0.000 1.902 204 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 204 A C 2.187 179.723 177.584 -0.080 0.000 1.181 204 A CA 2.323 54.347 52.037 -0.022 0.000 0.623 204 A CB -1.449 17.594 19.000 0.071 0.000 0.818 204 A HN 0.471 8.621 8.150 -0.000 0.000 0.443 205 T N -0.112 114.417 114.554 -0.042 0.000 2.746 205 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 205 T C 1.768 176.423 174.700 -0.075 0.000 1.039 205 T CA 1.574 63.648 62.100 -0.042 0.000 1.142 205 T CB -0.227 68.632 68.868 -0.014 0.000 0.866 205 T HN 0.629 8.869 8.240 -0.000 0.000 0.444 206 E N 0.420 120.556 120.200 -0.106 0.000 2.107 206 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 206 E C 2.142 178.639 176.600 -0.171 0.000 0.982 206 E CA 0.566 56.893 56.400 -0.121 0.000 0.809 206 E CB -0.190 29.440 29.700 -0.118 0.000 0.756 206 E HN 0.211 8.571 8.360 -0.000 0.000 0.459 207 L N 1.914 122.974 121.223 -0.271 0.000 2.046 207 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 207 L C 1.874 178.657 176.870 -0.145 0.000 1.077 207 L CA 1.823 56.502 54.840 -0.269 0.000 0.747 207 L CB -0.275 41.552 42.059 -0.387 0.000 0.896 207 L HN -0.114 8.116 8.230 -0.000 0.000 0.432 208 K N -1.234 119.100 120.400 -0.111 0.000 2.160 208 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 208 K C 2.395 178.962 176.600 -0.056 0.000 1.047 208 K CA 1.687 57.934 56.287 -0.066 0.000 0.930 208 K CB -0.170 32.301 32.500 -0.047 0.000 0.720 208 K HN 0.259 8.509 8.250 -0.000 0.000 0.450 209 R N 0.397 120.860 120.500 -0.061 0.000 2.156 209 R HA 0.003 4.343 4.340 -0.000 0.000 0.207 209 R C 2.208 178.479 176.300 -0.048 0.000 1.040 209 R CA 1.532 57.604 56.100 -0.047 0.000 1.013 209 R CB -0.524 29.751 30.300 -0.041 0.000 0.931 209 R HN 0.470 8.740 8.270 -0.000 0.000 0.465 210 S N -0.413 115.249 115.700 -0.064 0.000 2.425 210 S HA 0.201 4.671 4.470 -0.000 0.000 0.225 210 S C 1.125 175.695 174.600 -0.050 0.000 1.024 210 S CA 0.277 58.442 58.200 -0.057 0.000 0.951 210 S CB -0.022 63.135 63.200 -0.072 0.000 0.796 210 S HN 0.511 8.821 8.310 -0.000 0.000 0.498 211 R N 2.061 122.527 120.500 -0.058 0.000 2.718 211 R HA 0.358 4.698 4.340 -0.000 0.000 0.266 211 R C -3.104 173.173 176.300 -0.040 0.000 1.776 211 R CA -1.549 54.525 56.100 -0.044 0.000 1.567 211 R CB 1.365 31.637 30.300 -0.046 0.000 1.336 211 R HN 0.339 8.609 8.270 -0.000 0.000 0.619 212 P HA 0.087 4.507 4.420 -0.000 0.000 0.264 212 P C -1.934 175.355 177.300 -0.019 0.000 1.193 212 P CA -0.767 62.318 63.100 -0.025 0.000 0.763 212 P CB 0.053 31.741 31.700 -0.020 0.000 0.810 213 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 213 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 213 P CB 0.000 31.696 31.700 -0.007 0.000 0.726