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 2ktm_1_A DATA FIRST_RESID 167 DATA SEQUENCE RPVDQYSNQN NFVHDcVNIT VKQHTVTTTT KGENFTETDI KAMERVVEQM DATA SEQUENCE cITQYQRESQ AYYQRGAS 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 167 R HA 0.000 4.205 4.340 -0.225 0.000 0.208 167 R C 0.000 176.188 176.300 -0.187 0.000 0.893 167 R CA 0.000 55.911 56.100 -0.315 0.000 0.921 167 R CB 0.000 29.801 30.300 -0.831 0.000 0.687 168 P HA 0.196 4.732 4.420 -0.033 -0.135 0.243 168 P C -1.139 176.148 177.300 -0.022 0.000 1.668 168 P CA -0.429 62.648 63.100 -0.037 0.000 0.898 168 P CB -0.359 31.340 31.700 -0.001 0.000 1.637 169 V N -4.893 114.984 119.914 -0.061 0.000 3.099 169 V HA 0.167 4.293 4.120 0.009 0.000 0.356 169 V C -0.214 175.881 176.094 0.002 0.000 1.364 169 V CA -0.821 61.466 62.300 -0.021 0.000 1.229 169 V CB 0.244 32.052 31.823 -0.025 0.000 1.227 169 V HN -0.544 7.450 8.190 -0.129 0.119 0.493 170 D N 1.770 122.171 120.400 0.002 0.000 2.389 170 D HA -0.286 4.369 4.640 0.024 0.000 0.221 170 D C 1.204 177.524 176.300 0.035 0.000 0.974 170 D CA 3.258 57.272 54.000 0.023 0.000 0.923 170 D CB -0.900 39.913 40.800 0.021 0.000 0.892 170 D HN 0.301 8.576 8.370 -0.006 0.091 0.518 171 Q N -0.947 118.859 119.800 0.011 0.000 2.248 171 Q HA -0.279 4.095 4.340 -0.145 -0.121 0.208 171 Q C 1.839 177.770 176.000 -0.116 0.000 0.984 171 Q CA 3.026 58.737 55.803 -0.153 0.000 0.875 171 Q CB -0.429 28.191 28.738 -0.198 0.000 0.910 171 Q HN 0.226 8.415 8.270 0.021 0.093 0.433 172 Y N -0.912 119.389 120.300 0.001 0.000 2.301 172 Y HA -0.204 4.609 4.550 0.439 0.000 0.295 172 Y C 1.805 177.729 175.900 0.041 0.000 1.119 172 Y CA 2.554 60.747 58.100 0.156 0.000 1.162 172 Y CB 1.012 39.526 38.460 0.091 0.000 1.046 172 Y HN -0.259 8.110 8.280 0.186 0.023 0.538 173 S N -0.590 115.208 115.700 0.164 0.000 2.387 173 S HA -0.371 4.169 4.470 0.116 0.000 0.230 173 S C 1.172 175.760 174.600 -0.019 0.000 1.035 173 S CA 3.271 61.515 58.200 0.074 0.000 1.014 173 S CB 0.012 63.249 63.200 0.061 0.000 0.836 173 S HN -0.117 8.261 8.310 0.201 0.053 0.466 174 N N -0.487 118.198 118.700 -0.025 0.000 2.320 174 N HA 0.090 4.817 4.740 -0.022 0.000 0.237 174 N C 0.338 175.819 175.510 -0.048 0.000 1.129 174 N CA -0.940 52.101 53.050 -0.014 0.000 0.854 174 N CB -0.177 38.338 38.487 0.047 0.000 1.083 174 N HN -0.144 8.214 8.380 -0.010 0.016 0.504 175 Q N 2.052 121.739 119.800 -0.189 0.000 2.047 175 Q HA -0.515 3.514 4.340 -0.519 0.000 0.211 175 Q C 1.201 177.095 176.000 -0.177 0.000 1.005 175 Q CA 4.701 60.292 55.803 -0.352 0.000 0.866 175 Q CB -0.447 27.983 28.738 -0.513 0.000 0.938 175 Q HN -0.429 7.616 8.270 -0.209 0.100 0.414 176 N N -2.030 116.596 118.700 -0.124 0.000 2.084 176 N HA -0.303 4.390 4.740 -0.078 0.000 0.190 176 N C 2.142 177.644 175.510 -0.012 0.000 1.030 176 N CA 2.868 55.876 53.050 -0.069 0.000 0.849 176 N CB -1.375 37.072 38.487 -0.067 0.000 1.012 176 N HN 0.393 8.692 8.380 -0.135 0.000 0.423 177 N N 1.150 119.852 118.700 0.004 0.000 2.216 177 N HA -0.200 4.552 4.740 0.021 0.000 0.183 177 N C 1.587 177.139 175.510 0.069 0.000 1.017 177 N CA 3.330 56.399 53.050 0.032 0.000 0.861 177 N CB -0.061 38.439 38.487 0.022 0.000 0.986 177 N HN -0.578 7.794 8.380 -0.013 0.000 0.428 178 F N 2.738 122.639 119.950 -0.082 0.000 2.102 178 F HA -0.342 4.155 4.527 -0.049 0.000 0.298 178 F C 1.508 177.250 175.800 -0.097 0.000 1.105 178 F CA 3.851 61.796 58.000 -0.091 0.000 1.239 178 F CB 0.283 39.195 39.000 -0.147 0.000 0.991 178 F HN 0.399 8.617 8.300 0.161 0.178 0.474 179 V N -0.912 119.043 119.914 0.070 0.000 2.287 179 V HA -0.726 3.375 4.120 -0.032 0.000 0.248 179 V C 1.895 177.944 176.094 -0.074 0.000 1.053 179 V CA 4.821 67.109 62.300 -0.021 0.000 1.027 179 V CB -0.402 31.416 31.823 -0.009 0.000 0.646 179 V HN 0.299 8.560 8.190 0.118 0.000 0.447 180 H N -0.104 118.902 119.070 -0.108 0.000 2.293 180 H HA -0.349 4.156 4.556 -0.086 0.000 0.300 180 H C 2.050 177.298 175.328 -0.133 0.000 1.082 180 H CA 4.247 60.235 56.048 -0.099 0.000 1.308 180 H CB 0.364 30.083 29.762 -0.071 0.000 1.375 180 H HN -0.651 7.689 8.280 0.101 0.000 0.495 181 D N -1.369 118.969 120.400 -0.104 0.000 2.085 181 D HA -0.190 4.356 4.640 -0.157 0.000 0.199 181 D C 1.992 178.124 176.300 -0.280 0.000 0.981 181 D CA 3.710 57.611 54.000 -0.166 0.000 0.834 181 D CB 0.406 41.150 40.800 -0.092 0.000 0.992 181 D HN -0.060 8.298 8.370 -0.019 0.000 0.457 182 c N -0.604 117.725 118.600 -0.451 0.000 2.432 182 c HA -0.296 4.034 4.570 -0.399 0.000 0.277 182 c C 2.411 176.286 174.090 -0.359 0.000 1.249 182 c CA 3.542 59.543 56.329 -0.548 0.000 1.725 182 c CB -1.665 40.100 42.510 -1.242 0.000 2.028 182 c HN 0.110 7.917 8.230 -0.531 0.104 0.477 183 V N 0.734 120.456 119.914 -0.320 0.000 2.490 183 V HA -0.465 3.554 4.120 -0.168 0.000 0.250 183 V C 2.240 178.222 176.094 -0.187 0.000 1.061 183 V CA 3.922 66.102 62.300 -0.201 0.000 1.064 183 V CB -0.299 31.436 31.823 -0.147 0.000 0.670 183 V HN -0.372 7.600 8.190 -0.363 0.000 0.461 184 N N 0.603 119.162 118.700 -0.234 0.000 2.039 184 N HA -0.318 4.309 4.740 -0.189 0.000 0.193 184 N C 2.248 177.666 175.510 -0.153 0.000 1.044 184 N CA 3.971 56.894 53.050 -0.212 0.000 0.847 184 N CB 0.225 38.549 38.487 -0.272 0.000 1.030 184 N HN -0.727 7.480 8.380 -0.282 0.004 0.422 185 I N -3.380 117.098 120.570 -0.154 0.000 2.286 185 I HA -0.333 3.779 4.170 -0.096 0.000 0.248 185 I C 1.739 177.802 176.117 -0.090 0.000 1.115 185 I CA 3.626 64.858 61.300 -0.112 0.000 1.392 185 I CB -0.628 37.307 38.000 -0.108 0.000 1.065 185 I HN 0.052 8.150 8.210 -0.186 0.000 0.418 186 T N 1.077 115.567 114.554 -0.105 0.000 2.867 186 T HA -0.286 4.032 4.350 -0.053 0.000 0.268 186 T C 1.855 176.525 174.700 -0.050 0.000 1.057 186 T CA 3.818 65.872 62.100 -0.076 0.000 1.136 186 T CB -0.818 67.993 68.868 -0.094 0.000 0.874 186 T HN 0.377 8.424 8.240 -0.142 0.108 0.466 187 V N 3.729 123.603 119.914 -0.066 0.000 2.295 187 V HA -0.490 3.629 4.120 -0.002 0.000 0.246 187 V C 2.328 178.404 176.094 -0.030 0.000 1.049 187 V CA 4.950 67.227 62.300 -0.038 0.000 1.024 187 V CB -0.535 31.248 31.823 -0.067 0.000 0.648 187 V HN 0.325 8.259 8.190 -0.097 0.198 0.447 188 K N 0.216 120.583 120.400 -0.056 0.000 2.044 188 K HA -0.286 3.990 4.320 -0.073 0.000 0.210 188 K C 2.338 178.918 176.600 -0.032 0.000 1.049 188 K CA 3.371 59.624 56.287 -0.057 0.000 0.927 188 K CB -0.521 31.942 32.500 -0.061 0.000 0.713 188 K HN 0.197 8.337 8.250 -0.072 0.066 0.443 189 Q N -0.415 119.379 119.800 -0.011 0.000 2.014 189 Q HA -0.470 3.874 4.340 0.006 0.000 0.207 189 Q C 1.893 177.936 176.000 0.073 0.000 0.993 189 Q CA 3.908 59.724 55.803 0.021 0.000 0.850 189 Q CB -0.022 28.728 28.738 0.021 0.000 0.916 189 Q HN 0.176 8.253 8.270 -0.025 0.178 0.417 190 H N -0.420 118.623 119.070 -0.044 0.000 2.357 190 H HA -0.272 4.272 4.556 -0.020 0.000 0.301 190 H C 2.432 177.730 175.328 -0.050 0.000 1.082 190 H CA 3.373 59.401 56.048 -0.034 0.000 1.342 190 H CB 0.688 30.434 29.762 -0.027 0.000 1.389 190 H HN 0.252 8.511 8.280 0.144 0.108 0.511 191 T N -0.041 114.504 114.554 -0.014 0.000 2.746 191 T HA -0.289 3.952 4.350 -0.182 0.000 0.267 191 T C 2.131 176.730 174.700 -0.169 0.000 1.039 191 T CA 3.986 65.995 62.100 -0.152 0.000 1.142 191 T CB 0.100 68.851 68.868 -0.195 0.000 0.866 191 T HN 0.387 8.539 8.240 0.032 0.107 0.444 192 V N 3.639 123.494 119.914 -0.099 0.000 2.255 192 V HA -0.507 3.557 4.120 -0.094 0.000 0.247 192 V C 1.895 177.962 176.094 -0.044 0.000 1.051 192 V CA 4.782 67.039 62.300 -0.072 0.000 1.018 192 V CB -0.327 31.472 31.823 -0.041 0.000 0.641 192 V HN 0.332 8.375 8.190 -0.068 0.107 0.445 193 T N 1.828 116.362 114.554 -0.034 0.000 2.746 193 T HA -0.220 4.125 4.350 -0.008 0.000 0.267 193 T C 2.219 176.898 174.700 -0.034 0.000 1.039 193 T CA 4.577 66.662 62.100 -0.026 0.000 1.142 193 T CB -0.319 68.539 68.868 -0.017 0.000 0.866 193 T HN -0.036 8.189 8.240 -0.025 0.000 0.444 194 T N 2.205 116.713 114.554 -0.076 0.000 3.035 194 T HA -0.180 4.155 4.350 -0.025 0.000 0.268 194 T C 1.356 176.148 174.700 0.154 0.000 1.109 194 T CA 4.487 66.575 62.100 -0.021 0.000 1.119 194 T CB -0.524 68.287 68.868 -0.095 0.000 0.900 194 T HN 0.129 8.296 8.240 -0.121 0.000 0.503 195 T N 2.921 117.529 114.554 0.091 0.000 2.937 195 T HA 0.020 4.745 4.350 0.624 0.000 0.260 195 T C 1.645 176.439 174.700 0.158 0.000 1.051 195 T CA 4.575 66.811 62.100 0.227 0.000 1.141 195 T CB 0.129 69.006 68.868 0.016 0.000 0.879 195 T HN -0.028 8.035 8.240 -0.021 0.164 0.459 196 T N -1.097 113.498 114.554 0.069 0.000 3.113 196 T HA 0.005 4.387 4.350 0.053 0.000 0.256 196 T C 1.013 175.736 174.700 0.038 0.000 1.131 196 T CA 1.955 64.082 62.100 0.046 0.000 1.074 196 T CB -0.255 68.626 68.868 0.023 0.000 0.944 196 T HN -0.040 8.134 8.240 0.038 0.090 0.516 197 K N -0.741 119.684 120.400 0.043 0.000 2.574 197 K HA -0.106 4.222 4.320 0.014 0.000 0.193 197 K C 0.652 177.263 176.600 0.018 0.000 1.035 197 K CA 0.541 56.843 56.287 0.024 0.000 0.982 197 K CB -0.618 31.892 32.500 0.017 0.000 0.795 197 K HN -0.375 7.765 8.250 0.055 0.143 0.491 198 G N -1.732 107.085 108.800 0.028 0.000 2.174 198 G HA2 -0.216 3.746 3.960 0.003 0.000 0.140 198 G HA3 -0.216 3.735 3.960 -0.015 0.000 0.140 198 G C -1.331 173.558 174.900 -0.018 0.000 1.031 198 G CA -0.459 44.642 45.100 0.001 0.000 0.728 198 G HN -0.715 7.496 8.290 0.052 0.110 0.496 199 E N -2.629 117.600 120.200 0.048 0.000 2.332 199 E HA -0.536 4.100 4.350 0.409 -0.041 0.162 199 E C -1.550 174.801 176.600 -0.416 0.000 1.637 199 E CA 1.034 57.462 56.400 0.046 0.000 0.654 199 E CB -2.264 27.488 29.700 0.086 0.000 1.072 199 E HN 0.141 8.463 8.360 0.105 0.101 0.336 200 N N -1.443 116.875 118.700 -0.637 0.000 2.979 200 N HA -0.052 4.254 4.740 -0.722 0.000 0.247 200 N C -0.264 174.612 175.510 -1.057 0.000 1.012 200 N CA 0.157 52.770 53.050 -0.728 0.000 1.061 200 N CB 1.575 39.891 38.487 -0.286 0.000 1.677 200 N HN -0.613 7.604 8.380 -0.271 0.000 0.558 201 F N -5.243 114.690 119.950 -0.029 0.000 2.625 201 F HA -0.448 4.310 4.527 -0.038 -0.254 0.222 201 F C -0.974 174.815 175.800 -0.019 0.000 1.455 201 F CA 1.485 59.467 58.000 -0.030 0.000 1.954 201 F CB -1.802 37.178 39.000 -0.034 0.000 0.472 201 F HN -0.058 8.189 8.300 -0.088 0.000 0.266 202 T N -4.202 110.553 114.554 0.335 0.000 0.541 202 T HA -0.246 4.226 4.350 0.204 0.000 0.774 202 T C -0.063 174.735 174.700 0.164 0.000 0.992 202 T CA 0.436 62.639 62.100 0.171 0.000 4.077 202 T CB 0.750 69.630 68.868 0.020 0.000 2.303 202 T HN -0.707 8.113 8.240 0.966 0.000 0.398 203 E N 2.793 123.062 120.200 0.115 0.000 2.187 203 E HA -0.406 3.993 4.350 0.081 0.000 0.199 203 E C 1.317 177.955 176.600 0.063 0.000 1.004 203 E CA 3.927 60.374 56.400 0.078 0.000 0.813 203 E CB -0.120 29.611 29.700 0.053 0.000 0.736 203 E HN 0.466 8.888 8.360 0.104 0.000 0.468 204 T N 0.160 114.747 114.554 0.055 0.000 2.652 204 T HA -0.369 4.003 4.350 0.036 0.000 0.267 204 T C 2.023 176.755 174.700 0.053 0.000 1.039 204 T CA 5.077 67.204 62.100 0.043 0.000 1.153 204 T CB -0.618 68.268 68.868 0.031 0.000 0.863 204 T HN -0.086 8.166 8.240 0.053 0.020 0.428 205 D N 1.089 121.530 120.400 0.068 0.000 2.149 205 D HA -0.086 4.589 4.640 0.058 0.000 0.201 205 D C 2.180 178.528 176.300 0.081 0.000 0.972 205 D CA 2.624 56.669 54.000 0.074 0.000 0.835 205 D CB -0.184 40.669 40.800 0.090 0.000 0.966 205 D HN -0.504 7.836 8.370 0.075 0.075 0.476 206 I N -0.568 120.056 120.570 0.090 0.000 2.286 206 I HA -0.493 3.708 4.170 0.053 0.000 0.245 206 I C 1.576 177.723 176.117 0.050 0.000 1.104 206 I CA 4.051 65.388 61.300 0.060 0.000 1.397 206 I CB -0.079 37.945 38.000 0.040 0.000 1.072 206 I HN 0.379 8.473 8.210 0.109 0.182 0.417 207 K N 0.738 121.165 120.400 0.046 0.000 2.026 207 K HA -0.182 4.357 4.320 0.026 -0.203 0.208 207 K C 2.187 178.814 176.600 0.044 0.000 1.048 207 K CA 3.104 59.412 56.287 0.036 0.000 0.929 207 K CB -0.649 31.869 32.500 0.030 0.000 0.713 207 K HN 0.343 8.505 8.250 0.050 0.118 0.439 208 A N -0.770 122.082 122.820 0.054 0.000 1.940 208 A HA -0.282 4.068 4.320 0.050 0.000 0.219 208 A C 2.392 180.031 177.584 0.092 0.000 1.176 208 A CA 2.850 54.924 52.037 0.062 0.000 0.631 208 A CB -1.026 18.009 19.000 0.060 0.000 0.814 208 A HN -0.440 7.741 8.150 0.053 0.000 0.446 209 M N -1.555 118.121 119.600 0.127 0.000 2.065 209 M HA -0.538 4.169 4.480 0.379 0.000 0.259 209 M C 2.367 178.751 176.300 0.141 0.000 1.071 209 M CA 4.461 59.916 55.300 0.258 0.000 1.109 209 M CB -0.089 32.676 32.600 0.275 0.000 1.313 209 M HN 0.217 8.364 8.290 0.101 0.203 0.408 210 E N -1.817 118.426 120.200 0.072 0.000 2.209 210 E HA -0.448 3.900 4.350 -0.003 0.000 0.196 210 E C 2.636 179.235 176.600 -0.001 0.000 0.993 210 E CA 3.201 59.610 56.400 0.014 0.000 0.819 210 E CB -0.520 29.181 29.700 0.002 0.000 0.745 210 E HN 0.230 8.528 8.360 0.072 0.105 0.477 211 R N -1.371 119.138 120.500 0.016 0.000 2.066 211 R HA -0.213 4.132 4.340 0.008 0.000 0.232 211 R C 2.553 178.851 176.300 -0.003 0.000 1.131 211 R CA 2.214 58.321 56.100 0.012 0.000 0.955 211 R CB -0.940 29.374 30.300 0.024 0.000 0.851 211 R HN -0.224 7.941 8.270 0.034 0.125 0.432 212 V N -0.618 119.289 119.914 -0.011 0.000 2.515 212 V HA -0.467 3.637 4.120 -0.027 0.000 0.250 212 V C 2.023 178.043 176.094 -0.123 0.000 1.058 212 V CA 3.401 65.668 62.300 -0.056 0.000 1.064 212 V CB -0.385 31.403 31.823 -0.058 0.000 0.675 212 V HN -0.749 7.451 8.190 0.017 0.000 0.461 213 V N 0.484 120.311 119.914 -0.144 0.000 2.307 213 V HA -0.571 3.411 4.120 -0.230 0.000 0.245 213 V C 1.339 177.387 176.094 -0.076 0.000 1.045 213 V CA 4.757 66.964 62.300 -0.155 0.000 1.024 213 V CB -0.272 31.479 31.823 -0.119 0.000 0.651 213 V HN 0.330 8.246 8.190 -0.096 0.217 0.449 214 E N -0.562 119.612 120.200 -0.043 0.000 2.085 214 E HA -0.435 3.898 4.350 -0.027 0.000 0.194 214 E C 2.490 179.108 176.600 0.029 0.000 0.994 214 E CA 2.954 59.346 56.400 -0.013 0.000 0.801 214 E CB -0.801 28.897 29.700 -0.004 0.000 0.743 214 E HN 0.296 8.523 8.360 -0.040 0.109 0.453 215 Q N -1.500 118.313 119.800 0.022 0.000 2.224 215 Q HA -0.246 4.143 4.340 0.083 0.000 0.203 215 Q C 2.430 178.459 176.000 0.048 0.000 0.970 215 Q CA 2.057 57.888 55.803 0.047 0.000 0.865 215 Q CB -0.515 28.240 28.738 0.028 0.000 0.922 215 Q HN -0.533 7.738 8.270 0.001 0.000 0.445 216 M N 1.925 121.524 119.600 -0.000 0.000 2.077 216 M HA -0.393 4.086 4.480 -0.002 0.000 0.261 216 M C 1.927 178.266 176.300 0.064 0.000 1.070 216 M CA 4.478 59.774 55.300 -0.008 0.000 1.125 216 M CB -0.043 32.499 32.600 -0.096 0.000 1.339 216 M HN -0.132 7.880 8.290 -0.034 0.257 0.409 217 c N -1.287 117.359 118.600 0.076 0.000 2.457 217 c HA -0.235 4.450 4.570 0.191 0.000 0.278 217 c C 2.527 176.883 174.090 0.443 0.000 1.309 217 c CA 3.836 60.276 56.329 0.186 0.000 1.735 217 c CB -1.799 40.696 42.510 -0.026 0.000 1.992 217 c HN -0.041 8.202 8.230 0.022 0.000 0.493 218 I N 0.298 121.081 120.570 0.355 0.000 2.315 218 I HA -0.591 4.012 4.170 0.721 0.000 0.248 218 I C 1.795 178.137 176.117 0.375 0.000 1.117 218 I CA 4.708 66.299 61.300 0.485 0.000 1.404 218 I CB -0.483 37.709 38.000 0.320 0.000 1.071 218 I HN 0.473 8.813 8.210 0.216 0.000 0.419 219 T N 2.162 116.839 114.554 0.206 0.000 2.684 219 T HA -0.412 3.984 4.350 0.076 0.000 0.267 219 T C 2.109 176.871 174.700 0.103 0.000 1.036 219 T CA 4.983 67.150 62.100 0.112 0.000 1.148 219 T CB -0.588 68.325 68.868 0.074 0.000 0.863 219 T HN 0.329 8.548 8.240 0.177 0.127 0.436 220 Q N 0.036 119.937 119.800 0.169 0.000 2.224 220 Q HA -0.202 4.198 4.340 0.100 0.000 0.203 220 Q C 2.480 178.569 176.000 0.148 0.000 0.970 220 Q CA 2.286 58.188 55.803 0.164 0.000 0.865 220 Q CB -0.693 28.175 28.738 0.217 0.000 0.922 220 Q HN -0.462 7.852 8.270 0.202 0.077 0.445 221 Y N 1.456 121.770 120.300 0.024 0.000 2.263 221 Y HA -0.349 3.991 4.550 -0.349 0.000 0.292 221 Y C 1.661 177.511 175.900 -0.082 0.000 1.130 221 Y CA 3.181 61.131 58.100 -0.251 0.000 1.179 221 Y CB -0.178 37.901 38.460 -0.635 0.000 0.998 221 Y HN 0.149 8.451 8.280 0.390 0.212 0.532 222 Q N -0.441 119.058 119.800 -0.503 0.000 2.084 222 Q HA -0.385 3.560 4.340 -0.657 0.000 0.202 222 Q C 2.502 178.380 176.000 -0.203 0.000 0.978 222 Q CA 2.955 58.495 55.803 -0.437 0.000 0.844 222 Q CB -0.747 27.855 28.738 -0.226 0.000 0.898 222 Q HN 0.421 8.388 8.270 -0.208 0.178 0.426 223 R N -0.367 120.076 120.500 -0.095 0.000 2.105 223 R HA -0.335 3.986 4.340 -0.032 0.000 0.239 223 R C 2.259 178.543 176.300 -0.027 0.000 1.135 223 R CA 2.726 58.806 56.100 -0.034 0.000 0.967 223 R CB -0.628 29.678 30.300 0.011 0.000 0.861 223 R HN 0.318 8.356 8.270 -0.065 0.193 0.442 224 E N -1.224 118.954 120.200 -0.037 0.000 2.047 224 E HA -0.259 4.106 4.350 0.024 0.000 0.191 224 E C 2.079 178.670 176.600 -0.014 0.000 0.987 224 E CA 3.112 59.507 56.400 -0.008 0.000 0.799 224 E CB -0.517 29.179 29.700 -0.006 0.000 0.752 224 E HN -0.313 7.909 8.360 -0.055 0.104 0.449 225 S N -0.306 115.340 115.700 -0.091 0.000 2.368 225 S HA -0.340 4.266 4.470 -0.091 -0.191 0.225 225 S C 2.204 176.770 174.600 -0.055 0.000 1.030 225 S CA 3.229 61.352 58.200 -0.128 0.000 0.999 225 S CB -0.179 62.843 63.200 -0.297 0.000 0.844 225 S HN -0.482 7.734 8.310 -0.157 0.000 0.459 226 Q N -0.396 119.380 119.800 -0.040 0.000 2.172 226 Q HA -0.134 4.258 4.340 0.088 0.000 0.200 226 Q C 1.484 177.517 176.000 0.054 0.000 0.964 226 Q CA 1.941 57.761 55.803 0.028 0.000 0.855 226 Q CB -0.532 28.205 28.738 -0.001 0.000 0.918 226 Q HN -0.021 8.201 8.270 -0.081 0.000 0.444 227 A N 0.073 122.919 122.820 0.045 0.000 1.873 227 A HA -0.213 4.129 4.320 0.036 0.000 0.218 227 A C 0.770 178.418 177.584 0.106 0.000 1.193 227 A CA 2.368 54.442 52.037 0.062 0.000 0.629 227 A CB -0.391 18.647 19.000 0.064 0.000 0.826 227 A HN 0.142 8.091 8.150 0.022 0.215 0.447 228 Y N -2.600 117.709 120.300 0.016 0.000 2.503 228 Y HA -0.151 4.419 4.550 0.034 0.000 0.278 228 Y C -0.613 175.350 175.900 0.105 0.000 1.111 228 Y CA 0.250 58.369 58.100 0.032 0.000 1.270 228 Y CB 1.679 40.140 38.460 0.001 0.000 1.063 228 Y HN -0.423 7.981 8.280 0.207 0.000 0.548 229 Y N -1.341 118.933 120.300 -0.042 0.000 3.380 229 Y HA -0.406 4.159 4.550 -0.091 -0.069 0.211 229 Y C -1.361 174.533 175.900 -0.010 0.000 1.394 229 Y CA 0.758 58.800 58.100 -0.097 0.000 1.479 229 Y CB -2.535 35.819 38.460 -0.175 0.000 1.483 229 Y HN -0.299 7.931 8.280 0.169 0.151 0.566 230 Q N -0.870 118.945 119.800 0.025 0.000 1.916 230 Q HA -0.273 4.186 4.340 0.197 0.000 0.203 230 Q C 1.132 176.932 176.000 -0.333 0.000 0.983 230 Q CA 1.836 57.627 55.803 -0.020 0.000 0.846 230 Q CB -0.094 28.614 28.738 -0.050 0.000 0.909 230 Q HN -0.101 8.217 8.270 0.079 0.000 0.427 231 R N -1.008 119.199 120.500 -0.488 0.000 2.140 231 R HA -0.002 4.064 4.340 -0.457 0.000 0.213 231 R C 0.452 176.443 176.300 -0.516 0.000 1.059 231 R CA -0.009 55.772 56.100 -0.533 0.000 1.000 231 R CB 1.194 31.088 30.300 -0.677 0.000 0.910 231 R HN -0.465 7.473 8.270 -0.554 0.000 0.455 232 G N -0.727 107.830 108.800 -0.405 0.000 2.549 232 G HA2 -0.231 3.875 3.960 0.053 0.000 0.404 232 G HA3 -0.231 3.679 3.960 -0.084 0.000 0.404 232 G C -2.618 172.224 174.900 -0.096 0.000 1.292 232 G CA -0.583 44.439 45.100 -0.131 0.000 0.935 232 G HN -0.166 7.884 8.290 -0.399 0.000 0.512 233 A N -1.685 121.140 122.820 0.007 0.000 2.498 233 A HA 0.208 4.497 4.320 -0.051 0.000 0.305 233 A C -2.113 175.468 177.584 -0.004 0.000 1.031 233 A CA 0.430 52.444 52.037 -0.037 0.000 0.998 233 A CB 1.471 20.414 19.000 -0.095 0.000 1.429 233 A HN 0.120 8.336 8.150 0.109 0.000 0.387 234 S N 0.000 115.700 115.700 0.000 0.000 0.000 234 S HA 0.000 4.467 4.470 -0.005 0.000 0.000 234 S CA 0.000 58.201 58.200 0.002 0.000 0.000 234 S CB 0.000 63.203 63.200 0.006 0.000 0.000 234 S HN 0.000 8.308 8.310 -0.003 0.000 0.000