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 2kod_1_A DATA FIRST_RESID 144 DATA SEQUENCE MYSPTSILDI RQGPKEPFRD YVDRFYKTLR AEQASQEVKN WMTETLLVQN DATA SEQUENCE ANPDCKTILK ALGPAATLEE MMTACQGVGG PGHKARVL 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 144 M HA 0.000 4.199 4.480 -0.469 0.000 0.227 144 M C 0.000 176.121 176.300 -0.299 0.000 1.140 144 M CA 0.000 55.129 55.300 -0.284 0.000 0.988 144 M CB 0.000 32.469 32.600 -0.219 0.000 1.302 145 Y N 0.564 120.862 120.300 -0.004 0.000 2.014 145 Y HA -0.206 4.340 4.550 -0.007 0.000 0.272 145 Y C -0.575 175.321 175.900 -0.007 0.000 1.164 145 Y CA 1.451 59.548 58.100 -0.006 0.000 1.114 145 Y CB -0.262 38.195 38.460 -0.005 0.000 0.961 145 Y HN -0.075 8.070 8.280 -0.225 0.000 0.489 146 S N -4.270 111.276 115.700 -0.256 0.000 3.015 146 S HA 0.072 4.456 4.470 -0.144 0.000 0.135 146 S C -2.311 172.236 174.600 -0.089 0.000 0.774 146 S CA -0.896 57.249 58.200 -0.092 0.000 0.845 146 S CB 0.477 63.721 63.200 0.074 0.000 1.565 146 S HN -0.590 7.039 8.310 -1.135 0.000 0.576 147 P HA 0.026 4.468 4.420 0.037 0.000 0.247 147 P C -0.320 176.958 177.300 -0.038 0.000 1.225 147 P CA 0.063 63.094 63.100 -0.115 0.000 0.768 147 P CB 0.104 31.681 31.700 -0.205 0.000 1.020 148 T N -0.881 113.648 114.554 -0.043 0.000 2.934 148 T HA -0.385 3.936 4.350 -0.048 0.000 0.118 148 T C 0.253 174.924 174.700 -0.048 0.000 1.635 148 T CA 2.299 64.376 62.100 -0.038 0.000 0.730 148 T CB -0.113 68.747 68.868 -0.014 0.000 0.824 148 T HN -0.397 7.690 8.240 -0.057 0.118 0.383 149 S N -0.547 115.120 115.700 -0.056 0.000 2.348 149 S HA 0.018 4.463 4.470 -0.043 0.000 0.276 149 S C 1.091 175.644 174.600 -0.078 0.000 1.027 149 S CA 0.719 58.881 58.200 -0.063 0.000 1.386 149 S CB 0.495 63.647 63.200 -0.081 0.000 1.122 149 S HN -0.010 8.263 8.310 -0.061 0.000 0.573 150 I N 5.451 125.950 120.570 -0.119 0.000 2.248 150 I HA -0.426 3.572 4.170 -0.287 0.000 0.248 150 I C 0.549 176.661 176.117 -0.008 0.000 1.107 150 I CA 2.431 63.626 61.300 -0.175 0.000 1.373 150 I CB 0.168 38.020 38.000 -0.247 0.000 1.055 150 I HN -0.622 7.518 8.210 -0.117 0.000 0.418 151 L N -4.312 116.937 121.223 0.042 0.000 2.450 151 L HA -0.336 4.088 4.340 0.140 0.000 0.224 151 L C 0.600 177.518 176.870 0.081 0.000 1.149 151 L CA 1.699 56.596 54.840 0.095 0.000 0.816 151 L CB -0.872 41.244 42.059 0.094 0.000 0.932 151 L HN -0.045 8.182 8.230 0.023 0.016 0.449 152 D N -3.428 116.997 120.400 0.041 0.000 2.340 152 D HA -0.042 4.627 4.640 0.049 0.000 0.220 152 D C -0.085 176.248 176.300 0.055 0.000 1.039 152 D CA 0.721 54.743 54.000 0.037 0.000 0.866 152 D CB 0.751 41.553 40.800 0.004 0.000 0.913 152 D HN -0.054 8.101 8.370 0.010 0.221 0.523 153 I N 0.538 121.155 120.570 0.079 0.000 2.365 153 I HA 0.004 4.222 4.170 0.079 0.000 0.291 153 I C -1.284 175.012 176.117 0.297 0.000 1.004 153 I CA -0.837 60.535 61.300 0.121 0.000 1.311 153 I CB -0.727 37.287 38.000 0.024 0.000 1.401 153 I HN -0.219 7.841 8.210 0.074 0.194 0.491 154 R N 4.507 125.202 120.500 0.326 0.000 2.542 154 R HA 0.168 4.956 4.340 0.438 -0.185 0.284 154 R C -1.021 175.467 176.300 0.313 0.000 1.167 154 R CA -0.859 55.444 56.100 0.339 0.000 1.000 154 R CB 2.771 33.178 30.300 0.178 0.000 1.229 154 R HN 0.201 8.617 8.270 0.243 0.000 0.416 155 Q N 7.116 127.112 119.800 0.326 0.000 2.315 155 Q HA -0.225 4.326 4.340 0.351 0.000 0.289 155 Q C -0.170 175.906 176.000 0.127 0.000 1.044 155 Q CA 0.784 56.732 55.803 0.241 0.000 0.920 155 Q CB 1.238 30.017 28.738 0.068 0.000 1.214 155 Q HN -0.176 8.206 8.270 0.187 0.000 0.392 156 G N 4.070 112.942 108.800 0.119 0.000 2.594 156 G HA2 0.006 4.008 3.960 0.071 0.000 0.243 156 G HA3 0.006 4.181 3.960 0.072 -0.173 0.243 156 G C -0.095 174.839 174.900 0.056 0.000 1.229 156 G CA -1.810 43.337 45.100 0.077 0.000 0.843 156 G HN 0.048 8.724 8.290 0.141 -0.301 0.578 157 P HA -0.170 4.261 4.420 0.019 0.000 0.218 157 P C -0.450 176.866 177.300 0.026 0.000 1.148 157 P CA 1.874 64.989 63.100 0.025 0.000 0.822 157 P CB 0.492 32.203 31.700 0.020 0.000 0.784 158 K N -5.061 115.359 120.400 0.033 0.000 2.676 158 K HA 0.288 4.625 4.320 0.029 0.000 0.205 158 K C -1.388 175.239 176.600 0.045 0.000 1.084 158 K CA -1.135 55.172 56.287 0.033 0.000 1.057 158 K CB 0.096 32.611 32.500 0.025 0.000 0.791 158 K HN -0.139 8.103 8.250 0.037 0.030 0.484 159 E N 0.960 121.196 120.200 0.061 0.000 2.242 159 E HA 0.246 4.636 4.350 0.067 0.000 0.275 159 E C -2.118 174.543 176.600 0.102 0.000 1.002 159 E CA -3.009 53.439 56.400 0.079 0.000 0.841 159 E CB 0.909 30.666 29.700 0.095 0.000 1.109 159 E HN -0.679 7.541 8.360 0.061 0.178 0.394 160 P HA 0.108 4.605 4.420 0.128 0.000 0.276 160 P C -0.414 176.997 177.300 0.185 0.000 1.235 160 P CA -0.596 62.580 63.100 0.128 0.000 0.772 160 P CB 0.961 32.718 31.700 0.094 0.000 0.871 161 F N 5.790 125.775 119.950 0.058 0.000 2.120 161 F HA -0.460 4.211 4.527 0.110 -0.078 0.300 161 F C 0.911 176.796 175.800 0.142 0.000 1.095 161 F CA 3.992 62.045 58.000 0.089 0.000 1.249 161 F CB 0.410 39.427 39.000 0.028 0.000 0.995 161 F HN 0.691 9.122 8.300 0.310 0.055 0.480 162 R N -2.635 117.914 120.500 0.081 0.000 2.133 162 R HA -0.488 3.815 4.340 -0.061 0.000 0.247 162 R C 1.474 177.735 176.300 -0.065 0.000 1.151 162 R CA 3.036 59.124 56.100 -0.019 0.000 0.971 162 R CB -1.335 28.987 30.300 0.038 0.000 0.866 162 R HN 0.214 8.588 8.270 0.189 0.009 0.447 163 D N -1.346 119.050 120.400 -0.006 0.000 2.123 163 D HA -0.253 4.382 4.640 -0.008 0.000 0.200 163 D C 1.634 177.921 176.300 -0.020 0.000 0.976 163 D CA 2.592 56.595 54.000 0.004 0.000 0.831 163 D CB -0.281 40.548 40.800 0.048 0.000 0.974 163 D HN -0.255 8.013 8.370 0.040 0.126 0.469 164 Y N 0.613 120.815 120.300 -0.164 0.000 2.145 164 Y HA -0.427 4.097 4.550 -0.043 0.000 0.286 164 Y C 1.682 177.456 175.900 -0.211 0.000 1.145 164 Y CA 3.411 61.406 58.100 -0.175 0.000 1.148 164 Y CB 0.195 38.526 38.460 -0.215 0.000 0.981 164 Y HN -0.951 7.269 8.280 0.062 0.097 0.507 165 V N -1.074 118.622 119.914 -0.364 0.000 2.295 165 V HA -0.587 3.457 4.120 -0.126 0.000 0.246 165 V C 2.047 178.143 176.094 0.003 0.000 1.049 165 V CA 4.826 66.995 62.300 -0.218 0.000 1.024 165 V CB -1.081 30.549 31.823 -0.321 0.000 0.648 165 V HN 0.500 8.379 8.190 -0.519 0.000 0.447 166 D N -0.345 120.013 120.400 -0.069 0.000 2.123 166 D HA -0.318 4.319 4.640 -0.004 0.000 0.196 166 D C 2.018 178.320 176.300 0.004 0.000 0.992 166 D CA 3.676 57.664 54.000 -0.019 0.000 0.833 166 D CB 0.119 40.896 40.800 -0.038 0.000 0.954 166 D HN -0.129 8.170 8.370 -0.120 0.000 0.455 167 R N -0.698 119.763 120.500 -0.065 0.000 2.066 167 R HA -0.259 4.041 4.340 -0.065 0.000 0.232 167 R C 2.090 178.310 176.300 -0.134 0.000 1.131 167 R CA 3.194 59.235 56.100 -0.097 0.000 0.955 167 R CB -0.072 30.153 30.300 -0.125 0.000 0.851 167 R HN -0.154 7.953 8.270 -0.096 0.106 0.432 168 F N 1.198 120.920 119.950 -0.381 0.000 2.126 168 F HA -0.378 3.925 4.527 -0.372 0.000 0.299 168 F C 1.575 177.243 175.800 -0.219 0.000 1.096 168 F CA 3.951 61.715 58.000 -0.392 0.000 1.255 168 F CB 0.125 38.769 39.000 -0.594 0.000 0.997 168 F HN 0.654 8.689 8.300 -0.238 0.123 0.479 169 Y N -2.018 118.331 120.300 0.082 0.000 2.293 169 Y HA -0.484 4.125 4.550 0.098 0.000 0.291 169 Y C 1.980 177.838 175.900 -0.071 0.000 1.137 169 Y CA 4.331 62.459 58.100 0.046 0.000 1.202 169 Y CB -0.281 38.213 38.460 0.058 0.000 0.990 169 Y HN 0.680 9.099 8.280 0.421 0.113 0.537 170 K N -0.445 119.979 120.400 0.040 0.000 2.057 170 K HA -0.399 3.928 4.320 0.012 0.000 0.207 170 K C 1.972 178.513 176.600 -0.098 0.000 1.049 170 K CA 3.474 59.748 56.287 -0.022 0.000 0.931 170 K CB -0.292 32.189 32.500 -0.031 0.000 0.714 170 K HN -0.022 8.046 8.250 0.056 0.216 0.440 171 T N 1.180 115.618 114.554 -0.192 0.000 2.737 171 T HA -0.275 3.971 4.350 -0.174 0.000 0.265 171 T C 2.429 176.958 174.700 -0.284 0.000 1.038 171 T CA 3.728 65.679 62.100 -0.249 0.000 1.144 171 T CB 0.225 68.885 68.868 -0.347 0.000 0.866 171 T HN 0.028 8.036 8.240 -0.213 0.104 0.434 172 L N 2.522 123.498 121.223 -0.412 0.000 2.042 172 L HA -0.192 4.086 4.340 -0.353 -0.149 0.210 172 L C 1.612 178.378 176.870 -0.173 0.000 1.076 172 L CA 3.011 57.639 54.840 -0.353 0.000 0.749 172 L CB -0.572 41.220 42.059 -0.445 0.000 0.893 172 L HN 0.430 8.234 8.230 -0.527 0.110 0.432 173 R N -1.579 118.855 120.500 -0.111 0.000 2.193 173 R HA -0.314 4.009 4.340 -0.027 0.000 0.229 173 R C 0.322 176.590 176.300 -0.054 0.000 1.110 173 R CA 2.265 58.338 56.100 -0.045 0.000 0.988 173 R CB -0.021 30.277 30.300 -0.003 0.000 0.871 173 R HN -0.095 8.105 8.270 -0.112 0.003 0.458 174 A N -2.202 120.569 122.820 -0.082 0.000 2.500 174 A HA 0.233 4.521 4.320 -0.052 0.000 0.267 174 A C -1.358 176.177 177.584 -0.082 0.000 1.290 174 A CA -0.874 51.120 52.037 -0.071 0.000 0.928 174 A CB 0.907 19.864 19.000 -0.072 0.000 1.066 174 A HN -0.290 7.592 8.150 -0.114 0.200 0.516 175 E N -0.313 119.830 120.200 -0.095 0.000 2.158 175 E HA 0.182 4.483 4.350 -0.082 0.000 0.271 175 E C -0.950 175.616 176.600 -0.058 0.000 0.911 175 E CA -1.212 55.133 56.400 -0.090 0.000 0.767 175 E CB 1.509 31.130 29.700 -0.131 0.000 1.120 175 E HN -0.069 8.029 8.360 -0.100 0.201 0.405 176 Q N 5.268 125.042 119.800 -0.043 0.000 2.452 176 Q HA 0.016 4.341 4.340 -0.024 0.000 0.230 176 Q C -0.780 175.210 176.000 -0.018 0.000 1.180 176 Q CA 0.317 56.103 55.803 -0.027 0.000 0.914 176 Q CB -0.939 27.784 28.738 -0.024 0.000 1.408 176 Q HN 0.485 8.727 8.270 -0.046 0.000 0.520 177 A N 4.221 127.034 122.820 -0.013 0.000 2.609 177 A HA 0.209 4.529 4.320 0.001 0.000 0.291 177 A C -1.760 175.829 177.584 0.008 0.000 1.096 177 A CA -0.467 51.570 52.037 0.000 0.000 0.684 177 A CB 1.772 20.776 19.000 0.007 0.000 1.282 177 A HN -0.201 7.939 8.150 -0.016 0.000 0.412 178 S N -0.551 115.157 115.700 0.014 0.000 2.576 178 S HA 0.084 4.564 4.470 0.016 0.000 0.276 178 S C 1.805 176.425 174.600 0.035 0.000 1.339 178 S CA -0.926 57.286 58.200 0.019 0.000 1.039 178 S CB 0.774 63.983 63.200 0.015 0.000 0.902 178 S HN -0.098 8.220 8.310 0.012 0.000 0.516 179 Q N 6.033 125.855 119.800 0.036 0.000 2.197 179 Q HA -0.323 4.047 4.340 0.049 0.000 0.207 179 Q C 1.706 177.748 176.000 0.069 0.000 0.984 179 Q CA 3.159 58.992 55.803 0.050 0.000 0.869 179 Q CB -0.162 28.604 28.738 0.047 0.000 0.906 179 Q HN 0.658 8.945 8.270 0.029 0.000 0.426 180 E N -0.320 119.917 120.200 0.062 0.000 2.130 180 E HA -0.281 4.120 4.350 0.085 0.000 0.196 180 E C 2.330 179.002 176.600 0.121 0.000 0.998 180 E CA 2.681 59.128 56.400 0.078 0.000 0.806 180 E CB -0.570 29.158 29.700 0.047 0.000 0.738 180 E HN -0.632 7.739 8.360 0.046 0.017 0.459 181 V N -0.208 119.770 119.914 0.106 0.000 2.358 181 V HA -0.552 3.683 4.120 0.191 0.000 0.246 181 V C 1.265 177.492 176.094 0.221 0.000 1.047 181 V CA 3.907 66.304 62.300 0.162 0.000 1.035 181 V CB -0.227 31.659 31.823 0.106 0.000 0.658 181 V HN -0.034 8.065 8.190 0.072 0.135 0.452 182 K N 0.253 120.739 120.400 0.144 0.000 2.032 182 K HA -0.420 3.984 4.320 0.140 0.000 0.209 182 K C 2.619 179.305 176.600 0.143 0.000 1.048 182 K CA 3.643 60.007 56.287 0.127 0.000 0.927 182 K CB -0.400 32.145 32.500 0.075 0.000 0.712 182 K HN -0.598 7.626 8.250 0.106 0.090 0.441 183 N N -1.690 117.099 118.700 0.147 0.000 2.104 183 N HA -0.237 4.567 4.740 0.106 0.000 0.190 183 N C 1.392 176.996 175.510 0.157 0.000 1.024 183 N CA 2.823 55.954 53.050 0.136 0.000 0.853 183 N CB -0.400 38.166 38.487 0.132 0.000 1.008 183 N HN -0.443 8.020 8.380 0.139 0.000 0.424 184 W N 1.171 122.497 121.300 0.043 0.000 2.488 184 W HA -0.151 4.529 4.660 0.034 0.000 0.304 184 W C 2.049 178.599 176.519 0.051 0.000 1.175 184 W CA 3.283 60.652 57.345 0.040 0.000 1.365 184 W CB 0.504 29.986 29.460 0.036 0.000 1.131 184 W HN -0.516 7.795 8.180 0.365 0.088 0.520 185 M N -0.478 119.368 119.600 0.409 0.000 2.067 185 M HA -0.456 4.111 4.480 0.146 0.000 0.260 185 M C 1.275 177.597 176.300 0.036 0.000 1.069 185 M CA 4.272 59.729 55.300 0.263 0.000 1.117 185 M CB 0.284 33.132 32.600 0.414 0.000 1.334 185 M HN 0.882 9.378 8.290 0.550 0.124 0.407 186 T N -1.070 113.526 114.554 0.069 0.000 3.139 186 T HA -0.244 3.872 4.350 -0.390 0.000 0.267 186 T C 0.715 175.313 174.700 -0.170 0.000 1.164 186 T CA 3.060 65.089 62.100 -0.118 0.000 1.075 186 T CB -0.709 68.144 68.868 -0.025 0.000 0.904 186 T HN -0.164 8.048 8.240 0.148 0.117 0.540 187 E N -2.636 117.448 120.200 -0.194 0.000 2.485 187 E HA 0.142 4.401 4.350 -0.152 0.000 0.213 187 E C 0.494 176.880 176.600 -0.356 0.000 0.923 187 E CA 0.623 56.888 56.400 -0.225 0.000 1.054 187 E CB 1.835 31.423 29.700 -0.186 0.000 1.077 187 E HN -0.390 7.612 8.360 -0.202 0.237 0.509 188 T N -0.140 114.091 114.554 -0.539 0.000 3.156 188 T HA 0.181 4.241 4.350 -0.484 0.000 0.236 188 T C 0.837 175.334 174.700 -0.338 0.000 0.978 188 T CA 2.381 64.108 62.100 -0.622 0.000 1.240 188 T CB 1.080 69.111 68.868 -1.394 0.000 0.951 188 T HN -0.182 7.608 8.240 -0.532 0.131 0.420 189 L N 1.558 122.636 121.223 -0.241 0.000 2.478 189 L HA -0.050 4.284 4.340 -0.010 0.000 0.223 189 L C 1.319 178.195 176.870 0.011 0.000 1.140 189 L CA 1.615 56.450 54.840 -0.010 0.000 0.842 189 L CB -0.946 41.220 42.059 0.178 0.000 0.953 189 L HN -0.380 7.663 8.230 -0.311 0.000 0.452 190 L N -1.229 119.891 121.223 -0.172 0.000 2.093 190 L HA -0.167 3.986 4.340 -0.312 0.000 0.208 190 L C 0.183 177.033 176.870 -0.034 0.000 1.085 190 L CA 2.847 57.555 54.840 -0.221 0.000 0.755 190 L CB 0.237 42.093 42.059 -0.339 0.000 0.904 190 L HN -0.695 7.338 8.230 -0.227 0.061 0.435 191 V N -5.982 113.868 119.914 -0.106 0.000 3.471 191 V HA -0.256 3.753 4.120 -0.185 0.000 0.258 191 V C 1.276 177.284 176.094 -0.142 0.000 1.192 191 V CA 1.240 63.447 62.300 -0.154 0.000 1.116 191 V CB 0.322 32.040 31.823 -0.176 0.000 0.792 191 V HN -0.908 7.198 8.190 -0.140 0.000 0.459 192 Q N 0.595 120.340 119.800 -0.093 0.000 1.994 192 Q HA -0.261 4.040 4.340 -0.065 0.000 0.198 192 Q C 1.869 177.850 176.000 -0.031 0.000 0.976 192 Q CA 3.162 58.934 55.803 -0.053 0.000 0.828 192 Q CB 0.019 28.747 28.738 -0.017 0.000 0.894 192 Q HN -0.633 7.452 8.270 -0.088 0.132 0.432 193 N N -1.600 117.113 118.700 0.022 0.000 2.575 193 N HA -0.084 4.694 4.740 0.062 0.000 0.192 193 N C -1.246 174.211 175.510 -0.088 0.000 1.200 193 N CA 0.368 53.458 53.050 0.066 0.000 0.897 193 N CB -0.192 38.450 38.487 0.259 0.000 0.990 193 N HN -0.558 7.862 8.380 0.067 0.000 0.449 194 A N -1.433 121.235 122.820 -0.253 0.000 2.366 194 A HA -0.087 3.845 4.320 -0.647 0.000 0.250 194 A C -0.816 176.673 177.584 -0.158 0.000 1.099 194 A CA 0.244 52.065 52.037 -0.362 0.000 0.794 194 A CB 0.733 19.543 19.000 -0.317 0.000 1.056 194 A HN -0.964 6.846 8.150 -0.191 0.226 0.499 195 N N -3.119 115.516 118.700 -0.108 0.000 2.479 195 N HA -0.065 4.660 4.740 -0.025 0.000 0.257 195 N C -0.407 175.068 175.510 -0.060 0.000 1.232 195 N CA -2.371 50.652 53.050 -0.045 0.000 0.920 195 N CB -1.066 37.419 38.487 -0.004 0.000 1.105 195 N HN -0.009 8.306 8.380 -0.109 0.000 0.444 196 P HA -0.152 4.238 4.420 -0.050 0.000 0.231 196 P C -0.909 176.360 177.300 -0.050 0.000 1.154 196 P CA 1.738 64.812 63.100 -0.042 0.000 0.762 196 P CB -0.311 31.374 31.700 -0.024 0.000 0.790 197 D N -4.154 116.214 120.400 -0.053 0.000 2.566 197 D HA 0.028 4.638 4.640 -0.050 0.000 0.253 197 D C 0.983 177.229 176.300 -0.091 0.000 0.992 197 D CA 2.744 56.711 54.000 -0.055 0.000 0.940 197 D CB 0.331 41.112 40.800 -0.032 0.000 1.095 197 D HN -0.186 8.144 8.370 -0.048 0.011 0.480 198 C N -0.290 118.939 119.300 -0.118 0.000 2.422 198 C HA -0.351 3.991 4.460 -0.196 0.000 0.279 198 C C 1.743 176.573 174.990 -0.267 0.000 1.305 198 C CA 4.537 63.424 59.018 -0.218 0.000 1.757 198 C CB 0.226 27.791 27.740 -0.292 0.000 1.962 198 C HN 0.680 9.371 8.230 -0.089 -0.514 0.499 199 K N 0.003 120.276 120.400 -0.212 0.000 2.063 199 K HA -0.355 3.821 4.320 -0.239 0.000 0.208 199 K C 1.724 178.233 176.600 -0.152 0.000 1.048 199 K CA 3.448 59.620 56.287 -0.191 0.000 0.928 199 K CB -0.797 31.620 32.500 -0.140 0.000 0.713 199 K HN -0.374 7.755 8.250 -0.172 0.018 0.442 200 T N 2.622 117.104 114.554 -0.119 0.000 2.701 200 T HA -0.299 4.000 4.350 -0.084 0.000 0.263 200 T C 1.799 176.440 174.700 -0.099 0.000 1.040 200 T CA 3.945 65.990 62.100 -0.093 0.000 1.147 200 T CB -0.206 68.620 68.868 -0.070 0.000 0.865 200 T HN -0.890 7.282 8.240 -0.113 0.000 0.426 201 I N 1.809 122.313 120.570 -0.110 0.000 2.142 201 I HA -0.453 3.668 4.170 -0.082 0.000 0.240 201 I C 1.027 177.065 176.117 -0.132 0.000 1.078 201 I CA 3.429 64.665 61.300 -0.106 0.000 1.343 201 I CB 0.104 38.042 38.000 -0.102 0.000 1.046 201 I HN -0.809 7.333 8.210 -0.113 0.000 0.405 202 L N -2.064 119.043 121.223 -0.194 0.000 2.081 202 L HA -0.528 3.689 4.340 -0.204 0.000 0.212 202 L C 2.199 178.973 176.870 -0.160 0.000 1.080 202 L CA 2.904 57.609 54.840 -0.225 0.000 0.754 202 L CB -0.716 41.121 42.059 -0.370 0.000 0.893 202 L HN 0.179 8.171 8.230 -0.223 0.105 0.433 203 K N -1.570 118.746 120.400 -0.140 0.000 2.026 203 K HA -0.338 3.918 4.320 -0.106 0.000 0.208 203 K C 2.661 179.213 176.600 -0.081 0.000 1.048 203 K CA 2.931 59.155 56.287 -0.105 0.000 0.929 203 K CB -0.236 32.208 32.500 -0.093 0.000 0.713 203 K HN -0.611 7.537 8.250 -0.148 0.014 0.439 204 A N -0.270 122.504 122.820 -0.076 0.000 2.024 204 A HA -0.190 4.100 4.320 -0.050 0.000 0.220 204 A C 1.410 178.961 177.584 -0.055 0.000 1.164 204 A CA 2.568 54.570 52.037 -0.058 0.000 0.643 204 A CB -0.957 18.011 19.000 -0.054 0.000 0.806 204 A HN -0.532 7.495 8.150 -0.084 0.072 0.451 205 L N -5.290 115.894 121.223 -0.066 0.000 2.046 205 L HA -0.201 4.110 4.340 -0.048 0.000 0.208 205 L C 0.697 177.538 176.870 -0.047 0.000 1.077 205 L CA 0.645 55.451 54.840 -0.057 0.000 0.747 205 L CB 0.253 42.270 42.059 -0.069 0.000 0.896 205 L HN -0.747 7.283 8.230 -0.082 0.150 0.432 206 G N -4.599 104.169 108.800 -0.053 0.000 2.465 206 G HA2 -0.016 3.919 3.960 -0.042 0.000 0.681 206 G HA3 -0.016 3.923 3.960 -0.035 0.000 0.681 206 G C -2.260 172.612 174.900 -0.047 0.000 1.340 206 G CA -0.841 44.233 45.100 -0.044 0.000 0.884 206 G HN -0.800 7.362 8.290 -0.066 0.089 0.650 207 P HA -0.032 4.354 4.420 -0.057 0.000 0.251 207 P C -0.728 176.553 177.300 -0.032 0.000 1.251 207 P CA 1.101 64.175 63.100 -0.044 0.000 0.763 207 P CB -0.284 31.393 31.700 -0.038 0.000 1.067 208 A N -2.310 120.495 122.820 -0.026 0.000 2.287 208 A HA 0.131 4.445 4.320 -0.011 0.000 0.214 208 A C -0.456 177.120 177.584 -0.013 0.000 1.228 208 A CA -1.024 51.004 52.037 -0.015 0.000 0.939 208 A CB 0.187 19.181 19.000 -0.011 0.000 0.992 208 A HN -0.314 7.675 8.150 -0.030 0.143 0.502 209 A N 0.309 123.115 122.820 -0.022 0.000 2.573 209 A HA -0.244 4.357 4.320 -0.014 -0.290 0.250 209 A C -0.054 177.528 177.584 -0.003 0.000 1.049 209 A CA 0.531 52.557 52.037 -0.019 0.000 0.767 209 A CB -0.162 18.815 19.000 -0.037 0.000 0.965 209 A HN -0.624 7.399 8.150 -0.031 0.108 0.514 210 T N 3.872 118.431 114.554 0.008 0.000 2.754 210 T HA -0.036 4.331 4.350 0.027 0.000 0.286 210 T C 0.969 175.693 174.700 0.040 0.000 0.997 210 T CA 0.160 62.274 62.100 0.023 0.000 0.982 210 T CB 1.367 70.246 68.868 0.018 0.000 1.027 210 T HN -0.364 8.159 8.240 0.004 -0.280 0.529 211 L N 3.716 124.971 121.223 0.054 0.000 2.012 211 L HA -0.338 4.086 4.340 0.140 0.000 0.210 211 L C 1.829 178.734 176.870 0.058 0.000 1.073 211 L CA 4.689 59.575 54.840 0.076 0.000 0.748 211 L CB -0.271 41.799 42.059 0.019 0.000 0.891 211 L HN 0.527 8.786 8.230 0.049 0.000 0.431 212 E N -3.035 117.177 120.200 0.020 0.000 2.130 212 E HA -0.453 3.902 4.350 0.008 0.000 0.196 212 E C 2.290 178.908 176.600 0.029 0.000 0.998 212 E CA 3.870 60.279 56.400 0.014 0.000 0.806 212 E CB -0.396 29.305 29.700 0.000 0.000 0.738 212 E HN 0.215 8.581 8.360 0.010 0.000 0.459 213 E N -1.133 119.082 120.200 0.026 0.000 2.107 213 E HA -0.223 4.134 4.350 0.011 0.000 0.191 213 E C 2.428 179.042 176.600 0.023 0.000 0.982 213 E CA 2.574 58.983 56.400 0.016 0.000 0.809 213 E CB -0.362 29.340 29.700 0.002 0.000 0.756 213 E HN -0.066 8.195 8.360 0.023 0.112 0.459 214 M N -0.482 119.149 119.600 0.051 0.000 2.098 214 M HA -0.411 4.037 4.480 -0.053 0.000 0.262 214 M C 2.366 178.770 176.300 0.174 0.000 1.072 214 M CA 4.423 59.756 55.300 0.054 0.000 1.133 214 M CB 0.439 33.119 32.600 0.134 0.000 1.344 214 M HN 0.162 8.391 8.290 0.065 0.100 0.414 215 M N -2.862 116.894 119.600 0.259 0.000 2.067 215 M HA -0.349 4.395 4.480 0.440 0.000 0.260 215 M C 1.740 178.121 176.300 0.136 0.000 1.069 215 M CA 3.642 59.095 55.300 0.255 0.000 1.117 215 M CB -0.015 32.662 32.600 0.128 0.000 1.334 215 M HN 0.407 8.823 8.290 0.210 0.000 0.407 216 T N -1.888 112.713 114.554 0.078 0.000 2.708 216 T HA -0.184 4.191 4.350 0.043 0.000 0.266 216 T C 1.828 176.550 174.700 0.036 0.000 1.037 216 T CA 3.227 65.354 62.100 0.045 0.000 1.146 216 T CB 0.415 69.298 68.868 0.025 0.000 0.865 216 T HN -0.552 7.732 8.240 0.073 0.000 0.435 217 A N 0.615 123.451 122.820 0.026 0.000 2.067 217 A HA -0.144 4.177 4.320 0.001 0.000 0.219 217 A C 0.854 178.439 177.584 0.001 0.000 1.158 217 A CA 2.129 54.167 52.037 0.002 0.000 0.661 217 A CB -0.932 18.056 19.000 -0.020 0.000 0.801 217 A HN -0.133 7.929 8.150 0.030 0.106 0.452 218 C N -2.602 116.715 119.300 0.029 0.000 2.626 218 C HA 0.124 4.577 4.460 -0.012 0.000 0.266 218 C C -0.372 174.655 174.990 0.062 0.000 1.317 218 C CA -0.690 58.350 59.018 0.037 0.000 1.716 218 C CB -0.737 27.066 27.740 0.104 0.000 1.819 218 C HN -0.329 7.788 8.230 0.062 0.150 0.578 219 Q N 0.898 120.729 119.800 0.052 0.000 2.271 219 Q HA -0.217 4.157 4.340 0.058 0.000 0.273 219 Q C 0.284 176.303 176.000 0.030 0.000 1.051 219 Q CA 1.563 57.393 55.803 0.045 0.000 0.901 219 Q CB -0.629 28.131 28.738 0.036 0.000 1.174 219 Q HN -0.524 7.564 8.270 0.045 0.209 0.385 220 G N 4.528 113.347 108.800 0.032 0.000 2.232 220 G HA2 -0.249 3.725 3.960 0.023 0.000 0.226 220 G HA3 -0.249 3.721 3.960 0.016 0.000 0.226 220 G C 0.092 175.004 174.900 0.020 0.000 0.996 220 G CA 0.019 45.133 45.100 0.022 0.000 0.626 220 G HN 0.327 8.642 8.290 0.041 0.000 0.509 221 V N 2.450 122.378 119.914 0.023 0.000 2.295 221 V HA -0.208 3.915 4.120 0.005 0.000 0.246 221 V C 0.307 176.415 176.094 0.025 0.000 1.049 221 V CA 2.292 64.601 62.300 0.016 0.000 1.024 221 V CB 0.356 32.186 31.823 0.011 0.000 0.648 221 V HN -0.438 7.686 8.190 0.030 0.083 0.447 222 G N -4.064 104.761 108.800 0.042 0.000 2.552 222 G HA2 0.290 4.271 3.960 0.036 0.000 0.318 222 G HA3 0.290 4.285 3.960 0.059 0.000 0.318 222 G C -1.818 173.105 174.900 0.039 0.000 1.240 222 G CA -1.439 43.688 45.100 0.044 0.000 1.002 222 G HN -0.738 7.584 8.290 0.053 0.000 0.493 223 G N -1.859 106.963 108.800 0.036 0.000 2.508 223 G HA2 0.301 4.277 3.960 0.027 0.000 0.278 223 G HA3 0.301 4.277 3.960 0.027 0.000 0.278 223 G C -2.335 172.587 174.900 0.038 0.000 1.389 223 G CA -1.215 43.904 45.100 0.031 0.000 1.050 223 G HN -0.309 8.004 8.290 0.037 0.000 0.522 224 P HA -0.002 4.447 4.420 0.049 0.000 0.268 224 P C -0.293 177.036 177.300 0.048 0.000 1.205 224 P CA -0.049 63.077 63.100 0.043 0.000 0.771 224 P CB 0.875 32.596 31.700 0.035 0.000 0.858 225 G N -0.503 108.339 108.800 0.069 0.000 2.796 225 G HA2 -0.047 3.948 3.960 0.059 0.000 0.210 225 G HA3 -0.047 3.962 3.960 0.082 0.000 0.210 225 G C -0.620 174.347 174.900 0.111 0.000 1.146 225 G CA 0.118 45.264 45.100 0.078 0.000 0.779 225 G HN 0.139 8.475 8.290 0.077 0.000 0.535 226 H N 0.423 119.501 119.070 0.013 0.000 3.013 226 H HA 0.339 4.900 4.556 0.009 0.000 0.326 226 H C -1.777 173.556 175.328 0.009 0.000 0.973 226 H CA 0.013 56.066 56.048 0.009 0.000 1.369 226 H CB 0.321 30.087 29.762 0.007 0.000 1.598 226 H HN -0.436 7.934 8.280 0.149 0.000 0.518 227 K N 3.858 124.056 120.400 -0.336 0.000 2.660 227 K HA -0.030 4.211 4.320 -0.132 0.000 0.285 227 K C -0.872 175.609 176.600 -0.199 0.000 0.997 227 K CA -0.323 55.854 56.287 -0.183 0.000 0.861 227 K CB 2.205 34.676 32.500 -0.047 0.000 1.469 227 K HN -0.090 7.904 8.250 -0.427 0.000 0.395 228 A N 2.172 124.922 122.820 -0.117 0.000 4.191 228 A HA -0.390 3.897 4.320 -0.055 0.000 0.361 228 A C -0.433 177.082 177.584 -0.115 0.000 1.622 228 A CA 1.845 53.830 52.037 -0.086 0.000 0.840 228 A CB -0.797 18.167 19.000 -0.060 0.000 1.507 228 A HN 0.478 8.583 8.150 -0.075 0.000 0.562 229 R N -0.794 119.635 120.500 -0.119 0.000 1.141 229 R HA -0.216 4.070 4.340 -0.090 0.000 0.417 229 R C -1.352 174.911 176.300 -0.060 0.000 1.358 229 R CA 0.018 56.053 56.100 -0.108 0.000 1.340 229 R CB 0.536 30.732 30.300 -0.173 0.000 3.720 229 R HN 0.186 8.393 8.270 -0.105 -0.001 0.490 230 V N 3.840 123.730 119.914 -0.040 0.000 2.439 230 V HA 0.183 4.290 4.120 -0.022 0.000 0.282 230 V C -0.424 175.661 176.094 -0.015 0.000 1.039 230 V CA -1.307 60.979 62.300 -0.023 0.000 0.913 230 V CB 0.883 32.696 31.823 -0.017 0.000 0.983 230 V HN 0.154 8.320 8.190 -0.040 0.000 0.460 231 L N 0.000 121.217 121.223 -0.009 0.000 2.949 231 L HA 0.000 4.340 4.340 0.000 0.000 0.249 231 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 231 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 231 L HN 0.000 8.224 8.230 -0.010 0.000 0.502