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 2jyl_1_A DATA FIRST_RESID 148 DATA SEQUENCE TSILDIRQGP KEPFRDYVDR FYKTLRAEQA SQEVKNAATE TLLVQNANPD DATA SEQUENCE CKTILKALGP GATLEEMMTA CQGVGGPGHK ARVL 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 148 T HA 0.000 4.344 4.350 -0.010 0.000 0.228 148 T C 0.000 174.685 174.700 -0.025 0.000 1.109 148 T CA 0.000 62.093 62.100 -0.013 0.000 1.349 148 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 149 S N 0.077 115.765 115.700 -0.020 0.000 2.722 149 S HA 0.316 4.757 4.470 -0.047 0.000 0.292 149 S C 1.090 175.664 174.600 -0.044 0.000 1.135 149 S CA -1.495 56.685 58.200 -0.034 0.000 1.003 149 S CB 1.457 64.645 63.200 -0.021 0.000 1.067 149 S HN -0.556 7.749 8.310 -0.009 0.000 0.546 150 I N 1.611 122.135 120.570 -0.076 0.000 2.614 150 I HA -0.233 3.849 4.170 -0.147 0.000 0.258 150 I C 1.534 177.648 176.117 -0.005 0.000 1.189 150 I CA 2.090 63.322 61.300 -0.113 0.000 1.462 150 I CB -1.131 36.738 38.000 -0.219 0.000 1.092 150 I HN 0.454 8.615 8.210 -0.082 0.000 0.442 151 L N -4.583 116.650 121.223 0.016 0.000 2.083 151 L HA -0.210 4.180 4.340 0.084 0.000 0.209 151 L C 0.826 177.743 176.870 0.078 0.000 1.083 151 L CA 2.752 57.626 54.840 0.057 0.000 0.752 151 L CB -0.801 41.280 42.059 0.037 0.000 0.899 151 L HN -0.866 7.336 8.230 -0.005 0.025 0.433 152 D N -1.961 118.472 120.400 0.054 0.000 2.221 152 D HA -0.153 4.523 4.640 0.060 0.000 0.204 152 D C 0.076 176.442 176.300 0.110 0.000 0.982 152 D CA 1.426 55.464 54.000 0.064 0.000 0.857 152 D CB 0.656 41.479 40.800 0.039 0.000 0.934 152 D HN -0.511 7.778 8.370 0.029 0.098 0.475 153 I N 0.830 121.482 120.570 0.136 0.000 2.357 153 I HA -0.190 4.117 4.170 0.228 0.000 0.300 153 I C -1.277 175.115 176.117 0.458 0.000 1.159 153 I CA -0.265 61.180 61.300 0.242 0.000 1.339 153 I CB -1.952 36.144 38.000 0.159 0.000 1.458 153 I HN -0.514 7.583 8.210 0.093 0.168 0.577 154 R N 5.257 125.999 120.500 0.403 0.000 2.892 154 R HA 0.475 5.362 4.340 0.408 -0.302 0.265 154 R C -1.213 174.996 176.300 -0.152 0.000 1.025 154 R CA -2.947 53.299 56.100 0.243 0.000 0.982 154 R CB 4.022 34.375 30.300 0.088 0.000 1.185 154 R HN -0.529 7.916 8.270 0.291 0.000 0.484 155 Q N 3.582 122.978 119.800 -0.673 0.000 2.402 155 Q HA -0.053 3.698 4.340 -0.981 0.000 0.238 155 Q C -0.077 175.772 176.000 -0.251 0.000 1.126 155 Q CA -0.046 55.292 55.803 -0.774 0.000 0.904 155 Q CB 0.202 28.483 28.738 -0.760 0.000 1.357 155 Q HN 0.169 8.143 8.270 -0.493 0.000 0.491 156 G N 5.733 114.463 108.800 -0.117 0.000 2.664 156 G HA2 -0.038 3.902 3.960 -0.034 0.000 0.242 156 G HA3 -0.038 3.977 3.960 -0.003 -0.056 0.242 156 G C -1.606 173.273 174.900 -0.035 0.000 1.225 156 G CA -1.390 43.687 45.100 -0.039 0.000 0.849 156 G HN 0.154 8.714 8.290 -0.075 -0.314 0.581 157 P HA 0.010 4.417 4.420 -0.021 0.000 0.214 157 P C -0.038 177.262 177.300 -0.000 0.000 1.162 157 P CA 1.577 64.669 63.100 -0.013 0.000 0.871 157 P CB 0.607 32.301 31.700 -0.009 0.000 0.783 158 K N -1.856 118.548 120.400 0.007 0.000 2.400 158 K HA 0.026 4.354 4.320 0.013 0.000 0.194 158 K C 0.299 176.913 176.600 0.023 0.000 1.033 158 K CA -0.167 56.128 56.287 0.014 0.000 1.021 158 K CB 0.575 33.083 32.500 0.013 0.000 0.808 158 K HN -0.264 7.990 8.250 0.006 0.000 0.505 159 E N 0.153 120.369 120.200 0.026 0.000 2.316 159 E HA 0.128 4.503 4.350 0.043 0.000 0.275 159 E C -1.701 174.937 176.600 0.063 0.000 1.029 159 E CA -2.822 53.604 56.400 0.044 0.000 0.871 159 E CB 0.521 30.252 29.700 0.050 0.000 1.022 159 E HN -0.381 7.935 8.360 0.017 0.055 0.418 160 P HA 0.145 4.633 4.420 0.114 0.000 0.274 160 P C -0.126 177.288 177.300 0.190 0.000 1.237 160 P CA -1.201 61.968 63.100 0.115 0.000 0.793 160 P CB 1.005 32.757 31.700 0.086 0.000 0.977 161 F N 3.030 123.018 119.950 0.063 0.000 2.216 161 F HA -0.420 4.232 4.527 0.208 0.000 0.300 161 F C 1.593 177.465 175.800 0.120 0.000 1.085 161 F CA 2.681 60.759 58.000 0.130 0.000 1.326 161 F CB 0.272 39.321 39.000 0.080 0.000 1.027 161 F HN 0.357 8.854 8.300 0.329 0.000 0.497 162 R N -1.391 119.149 120.500 0.068 0.000 2.083 162 R HA -0.401 3.838 4.340 -0.168 0.000 0.237 162 R C 1.962 178.204 176.300 -0.095 0.000 1.137 162 R CA 4.279 60.338 56.100 -0.068 0.000 0.951 162 R CB -0.793 29.504 30.300 -0.005 0.000 0.851 162 R HN 0.151 8.507 8.270 0.163 0.012 0.434 163 D N -2.397 118.001 120.400 -0.003 0.000 2.144 163 D HA -0.205 4.428 4.640 -0.013 0.000 0.200 163 D C 2.097 178.421 176.300 0.041 0.000 0.978 163 D CA 3.797 57.806 54.000 0.016 0.000 0.833 163 D CB -0.533 40.299 40.800 0.052 0.000 0.961 163 D HN -0.465 7.930 8.370 0.042 0.000 0.470 164 Y N 1.723 121.966 120.300 -0.095 0.000 2.200 164 Y HA -0.266 4.367 4.550 -0.006 -0.087 0.290 164 Y C 1.655 177.480 175.900 -0.124 0.000 1.137 164 Y CA 2.527 60.576 58.100 -0.085 0.000 1.163 164 Y CB -0.168 38.237 38.460 -0.092 0.000 0.988 164 Y HN -0.433 7.845 8.280 0.158 0.096 0.518 165 V N 0.029 119.647 119.914 -0.492 0.000 2.358 165 V HA -0.664 3.069 4.120 -0.645 0.000 0.246 165 V C 1.457 177.388 176.094 -0.271 0.000 1.047 165 V CA 5.453 67.406 62.300 -0.578 0.000 1.035 165 V CB -0.238 31.112 31.823 -0.788 0.000 0.658 165 V HN 0.431 8.174 8.190 -0.438 0.184 0.452 166 D N -0.371 119.896 120.400 -0.220 0.000 2.123 166 D HA -0.299 4.248 4.640 -0.155 0.000 0.196 166 D C 2.482 178.786 176.300 0.007 0.000 0.992 166 D CA 3.497 57.433 54.000 -0.106 0.000 0.833 166 D CB -0.089 40.666 40.800 -0.075 0.000 0.954 166 D HN -0.046 8.192 8.370 -0.220 0.000 0.455 167 R N -0.909 119.597 120.500 0.010 0.000 2.075 167 R HA -0.315 4.044 4.340 0.031 0.000 0.232 167 R C 2.053 178.387 176.300 0.057 0.000 1.126 167 R CA 3.107 59.231 56.100 0.041 0.000 0.963 167 R CB -0.278 30.065 30.300 0.071 0.000 0.858 167 R HN -0.294 7.967 8.270 -0.015 0.000 0.435 168 F N 1.447 121.329 119.950 -0.113 0.000 2.095 168 F HA -0.391 4.070 4.527 -0.110 0.000 0.298 168 F C 1.699 177.505 175.800 0.011 0.000 1.104 168 F CA 4.052 61.991 58.000 -0.102 0.000 1.232 168 F CB 0.238 39.094 39.000 -0.241 0.000 0.987 168 F HN 0.080 8.243 8.300 0.060 0.173 0.475 169 Y N -3.313 117.023 120.300 0.061 0.000 2.457 169 Y HA -0.320 4.224 4.550 -0.010 0.000 0.292 169 Y C 2.364 178.224 175.900 -0.067 0.000 1.125 169 Y CA 2.845 60.947 58.100 0.003 0.000 1.254 169 Y CB -0.798 37.680 38.460 0.030 0.000 1.012 169 Y HN 0.607 9.180 8.280 0.670 0.109 0.555 170 K N -0.527 119.929 120.400 0.092 0.000 2.062 170 K HA -0.249 4.091 4.320 0.034 0.000 0.205 170 K C 1.527 178.105 176.600 -0.037 0.000 1.051 170 K CA 3.482 59.783 56.287 0.023 0.000 0.941 170 K CB -0.118 32.394 32.500 0.020 0.000 0.719 170 K HN -0.106 7.974 8.250 0.114 0.239 0.440 171 T N 0.255 114.759 114.554 -0.082 0.000 2.857 171 T HA -0.244 4.057 4.350 -0.083 0.000 0.266 171 T C 1.283 175.878 174.700 -0.175 0.000 1.048 171 T CA 4.866 66.892 62.100 -0.123 0.000 1.139 171 T CB 0.325 69.109 68.868 -0.140 0.000 0.874 171 T HN -0.125 8.067 8.240 -0.082 0.000 0.455 172 L N 0.445 121.508 121.223 -0.267 0.000 2.012 172 L HA -0.341 3.816 4.340 -0.305 0.000 0.210 172 L C 0.924 177.692 176.870 -0.169 0.000 1.073 172 L CA 3.397 58.060 54.840 -0.295 0.000 0.748 172 L CB -0.691 41.102 42.059 -0.443 0.000 0.891 172 L HN -0.085 7.960 8.230 -0.308 0.000 0.431 173 R N -3.703 116.727 120.500 -0.117 0.000 2.307 173 R HA -0.277 4.019 4.340 -0.074 0.000 0.199 173 R C 1.596 177.863 176.300 -0.056 0.000 1.000 173 R CA 1.576 57.636 56.100 -0.068 0.000 1.023 173 R CB -0.107 30.176 30.300 -0.027 0.000 0.908 173 R HN -0.449 7.759 8.270 -0.104 0.000 0.473 174 A N -2.433 120.346 122.820 -0.067 0.000 2.014 174 A HA -0.074 4.223 4.320 -0.038 0.000 0.218 174 A C 0.030 177.582 177.584 -0.053 0.000 1.163 174 A CA 1.532 53.537 52.037 -0.053 0.000 0.652 174 A CB 0.285 19.252 19.000 -0.055 0.000 0.808 174 A HN -0.648 7.304 8.150 -0.089 0.145 0.449 175 E N -4.255 115.904 120.200 -0.069 0.000 3.686 175 E HA -0.002 4.318 4.350 -0.050 0.000 0.219 175 E C -1.286 175.270 176.600 -0.074 0.000 1.076 175 E CA 0.072 56.435 56.400 -0.061 0.000 1.439 175 E CB 1.178 30.846 29.700 -0.054 0.000 1.193 175 E HN -0.656 7.521 8.360 -0.088 0.130 0.382 176 Q N 0.376 120.127 119.800 -0.082 0.000 2.604 176 Q HA -0.267 4.027 4.340 -0.120 -0.026 0.307 176 Q C -1.328 174.630 176.000 -0.070 0.000 1.208 176 Q CA 1.379 57.127 55.803 -0.091 0.000 1.059 176 Q CB -0.401 28.287 28.738 -0.084 0.000 1.127 176 Q HN -0.264 7.959 8.270 -0.078 0.000 0.425 177 A N 5.924 128.700 122.820 -0.073 0.000 2.550 177 A HA 0.123 4.414 4.320 -0.048 0.000 0.295 177 A C -2.286 175.266 177.584 -0.053 0.000 1.001 177 A CA -0.240 51.765 52.037 -0.054 0.000 0.660 177 A CB 1.485 20.459 19.000 -0.043 0.000 1.308 177 A HN 0.012 8.108 8.150 -0.090 0.000 0.426 178 S N -1.265 114.411 115.700 -0.040 0.000 2.627 178 S HA 0.173 4.623 4.470 -0.035 0.000 0.268 178 S C 0.464 175.050 174.600 -0.023 0.000 1.130 178 S CA -0.255 57.925 58.200 -0.033 0.000 0.819 178 S CB 1.117 64.295 63.200 -0.036 0.000 1.100 178 S HN 0.084 8.374 8.310 -0.034 0.000 0.465 179 Q N 0.586 120.376 119.800 -0.018 0.000 2.437 179 Q HA -0.053 4.279 4.340 -0.013 0.000 0.210 179 Q C -0.567 175.427 176.000 -0.010 0.000 0.972 179 Q CA 1.502 57.298 55.803 -0.013 0.000 0.903 179 Q CB 0.495 29.227 28.738 -0.009 0.000 0.967 179 Q HN 0.120 8.379 8.270 -0.018 0.000 0.486 180 E N -3.593 116.601 120.200 -0.011 0.000 3.124 180 E HA 0.063 4.408 4.350 -0.008 0.000 0.331 180 E C -1.573 175.022 176.600 -0.009 0.000 1.139 180 E CA -0.519 55.876 56.400 -0.007 0.000 0.949 180 E CB 0.359 30.057 29.700 -0.003 0.000 1.423 180 E HN -0.263 8.037 8.360 -0.014 0.051 0.388 181 V N 2.184 122.089 119.914 -0.015 0.000 2.407 181 V HA -0.536 3.572 4.120 -0.020 0.000 0.248 181 V C 0.862 176.950 176.094 -0.010 0.000 1.055 181 V CA 3.290 65.580 62.300 -0.018 0.000 1.049 181 V CB 0.221 32.028 31.823 -0.027 0.000 0.662 181 V HN 0.062 8.242 8.190 -0.017 0.000 0.455 182 K N -1.896 118.499 120.400 -0.008 0.000 1.985 182 K HA -0.315 4.003 4.320 -0.004 0.000 0.210 182 K C 1.405 178.005 176.600 0.001 0.000 1.047 182 K CA 3.183 59.468 56.287 -0.004 0.000 0.932 182 K CB -0.364 32.134 32.500 -0.004 0.000 0.716 182 K HN 0.084 8.326 8.250 -0.009 0.002 0.439 183 N N -3.557 115.144 118.700 0.002 0.000 2.244 183 N HA -0.142 4.602 4.740 0.007 0.000 0.183 183 N C -0.252 175.264 175.510 0.010 0.000 1.016 183 N CA 1.241 54.294 53.050 0.006 0.000 0.866 183 N CB -0.071 38.419 38.487 0.005 0.000 0.980 183 N HN -0.330 8.049 8.380 -0.000 0.000 0.430 184 A N -0.154 122.671 122.820 0.008 0.000 2.395 184 A HA 0.041 4.374 4.320 0.021 0.000 0.286 184 A C -1.338 176.259 177.584 0.022 0.000 1.193 184 A CA -0.245 51.801 52.037 0.015 0.000 0.852 184 A CB -0.199 18.805 19.000 0.007 0.000 1.118 184 A HN 0.155 8.088 8.150 0.003 0.218 0.524 185 A N 6.301 129.142 122.820 0.034 0.000 2.527 185 A HA 0.160 4.497 4.320 0.029 0.000 0.313 185 A C 0.382 178.008 177.584 0.070 0.000 1.410 185 A CA -0.805 51.256 52.037 0.040 0.000 1.060 185 A CB -0.465 18.556 19.000 0.035 0.000 1.137 185 A HN 0.383 8.554 8.150 0.036 0.000 0.542 186 T N 6.890 121.488 114.554 0.073 0.000 2.594 186 T HA -0.613 3.855 4.350 0.196 0.000 0.266 186 T C 1.258 176.073 174.700 0.192 0.000 1.070 186 T CA 5.343 67.538 62.100 0.159 0.000 1.166 186 T CB -0.009 68.913 68.868 0.090 0.000 0.862 186 T HN 0.058 8.323 8.240 0.041 0.000 0.436 187 E N -0.272 119.970 120.200 0.070 0.000 2.097 187 E HA -0.401 3.905 4.350 -0.073 0.000 0.196 187 E C 1.951 178.562 176.600 0.018 0.000 1.000 187 E CA 3.433 59.836 56.400 0.005 0.000 0.804 187 E CB -0.572 29.139 29.700 0.019 0.000 0.740 187 E HN 0.314 8.706 8.360 0.054 0.000 0.454 188 T N 0.994 115.581 114.554 0.055 0.000 2.881 188 T HA -0.241 4.139 4.350 0.050 0.000 0.270 188 T C 1.753 176.511 174.700 0.096 0.000 1.068 188 T CA 3.483 65.621 62.100 0.062 0.000 1.131 188 T CB -0.218 68.682 68.868 0.054 0.000 0.871 188 T HN -0.099 8.078 8.240 0.057 0.098 0.479 189 L N 1.473 122.788 121.223 0.153 0.000 2.044 189 L HA -0.231 4.221 4.340 0.186 0.000 0.205 189 L C 1.679 178.721 176.870 0.287 0.000 1.075 189 L CA 3.037 58.028 54.840 0.253 0.000 0.747 189 L CB -0.270 41.989 42.059 0.333 0.000 0.903 189 L HN 0.065 8.230 8.230 0.166 0.165 0.435 190 L N 0.085 121.322 121.223 0.023 0.000 2.042 190 L HA -0.299 3.860 4.340 -0.302 0.000 0.210 190 L C 2.182 179.108 176.870 0.093 0.000 1.076 190 L CA 3.463 58.064 54.840 -0.399 0.000 0.749 190 L CB -0.184 41.132 42.059 -1.238 0.000 0.893 190 L HN 0.038 8.235 8.230 -0.055 0.000 0.432 191 V N -0.745 119.215 119.914 0.076 0.000 2.307 191 V HA -0.454 3.769 4.120 0.172 0.000 0.245 191 V C 2.692 178.861 176.094 0.125 0.000 1.045 191 V CA 4.084 66.457 62.300 0.121 0.000 1.024 191 V CB -0.592 31.274 31.823 0.072 0.000 0.651 191 V HN 0.015 8.217 8.190 0.020 0.000 0.449 192 Q N -0.404 119.467 119.800 0.119 0.000 2.084 192 Q HA -0.310 4.079 4.340 0.081 0.000 0.202 192 Q C 1.898 177.980 176.000 0.137 0.000 0.978 192 Q CA 3.330 59.197 55.803 0.108 0.000 0.844 192 Q CB 0.047 28.845 28.738 0.099 0.000 0.898 192 Q HN 0.329 8.482 8.270 0.113 0.185 0.426 193 N N -2.335 116.492 118.700 0.212 0.000 2.449 193 N HA -0.047 4.802 4.740 0.182 0.000 0.191 193 N C -1.881 173.797 175.510 0.280 0.000 1.161 193 N CA -0.360 52.846 53.050 0.261 0.000 0.863 193 N CB 0.850 39.562 38.487 0.374 0.000 0.980 193 N HN 0.489 8.875 8.380 0.241 0.138 0.458 194 A N -1.936 121.015 122.820 0.218 0.000 2.252 194 A HA 0.220 4.407 4.320 -0.221 0.000 0.305 194 A C -0.261 177.304 177.584 -0.033 0.000 1.097 194 A CA -1.145 50.922 52.037 0.051 0.000 0.849 194 A CB 1.114 20.239 19.000 0.208 0.000 1.142 194 A HN -0.595 7.514 8.150 0.199 0.160 0.499 195 N N -0.275 118.357 118.700 -0.113 0.000 2.178 195 N HA -0.108 4.589 4.740 -0.071 0.000 0.217 195 N C 0.492 175.982 175.510 -0.033 0.000 1.342 195 N CA -0.122 52.883 53.050 -0.075 0.000 0.884 195 N CB -1.060 37.375 38.487 -0.087 0.000 1.105 195 N HN -0.234 8.305 8.380 -0.198 -0.278 0.444 196 P HA -0.007 4.408 4.420 -0.008 0.000 0.213 196 P C 1.094 178.380 177.300 -0.023 0.000 1.169 196 P CA 2.767 65.857 63.100 -0.017 0.000 0.885 196 P CB 0.284 31.974 31.700 -0.015 0.000 0.779 197 D N -0.783 119.598 120.400 -0.032 0.000 2.116 197 D HA -0.247 4.374 4.640 -0.031 0.000 0.193 197 D C 1.981 178.252 176.300 -0.049 0.000 0.998 197 D CA 4.206 58.183 54.000 -0.038 0.000 0.836 197 D CB -0.649 40.125 40.800 -0.044 0.000 0.951 197 D HN 0.599 8.949 8.370 -0.034 0.000 0.449 198 C N -1.476 117.787 119.300 -0.061 0.000 2.413 198 C HA -0.381 4.011 4.460 -0.113 0.000 0.277 198 C C 1.302 176.265 174.990 -0.045 0.000 1.265 198 C CA 3.858 62.828 59.018 -0.081 0.000 1.752 198 C CB -0.150 27.535 27.740 -0.092 0.000 1.998 198 C HN 0.195 8.388 8.230 -0.061 0.000 0.489 199 K N -0.515 119.874 120.400 -0.019 0.000 2.057 199 K HA -0.344 3.985 4.320 0.015 0.000 0.207 199 K C 2.219 178.814 176.600 -0.009 0.000 1.049 199 K CA 3.623 59.910 56.287 0.001 0.000 0.931 199 K CB -0.321 32.186 32.500 0.011 0.000 0.714 199 K HN -0.502 7.615 8.250 -0.021 0.121 0.440 200 T N 2.414 116.958 114.554 -0.018 0.000 2.737 200 T HA -0.310 4.033 4.350 -0.011 0.000 0.265 200 T C 2.174 176.859 174.700 -0.025 0.000 1.038 200 T CA 5.406 67.495 62.100 -0.018 0.000 1.144 200 T CB -0.045 68.811 68.868 -0.020 0.000 0.866 200 T HN -0.213 7.923 8.240 -0.021 0.092 0.434 201 I N 1.417 121.963 120.570 -0.040 0.000 2.286 201 I HA -0.467 3.678 4.170 -0.042 0.000 0.248 201 I C 1.892 177.981 176.117 -0.046 0.000 1.115 201 I CA 4.121 65.390 61.300 -0.051 0.000 1.392 201 I CB -0.288 37.666 38.000 -0.077 0.000 1.065 201 I HN 0.376 8.453 8.210 -0.046 0.106 0.418 202 L N -1.281 119.918 121.223 -0.041 0.000 2.156 202 L HA -0.441 3.879 4.340 -0.033 0.000 0.208 202 L C 1.662 178.527 176.870 -0.009 0.000 1.095 202 L CA 3.044 57.870 54.840 -0.024 0.000 0.770 202 L CB -0.669 41.387 42.059 -0.004 0.000 0.914 202 L HN 0.497 8.499 8.230 -0.041 0.203 0.439 203 K N -1.241 119.154 120.400 -0.007 0.000 2.097 203 K HA -0.360 3.962 4.320 0.004 0.000 0.205 203 K C 1.971 178.568 176.600 -0.005 0.000 1.050 203 K CA 3.008 59.294 56.287 -0.002 0.000 0.938 203 K CB -0.064 32.436 32.500 -0.001 0.000 0.718 203 K HN 0.012 8.040 8.250 -0.011 0.216 0.442 204 A N -1.984 120.829 122.820 -0.012 0.000 1.968 204 A HA -0.121 4.194 4.320 -0.009 0.000 0.217 204 A C 1.601 179.179 177.584 -0.012 0.000 1.169 204 A CA 1.913 53.943 52.037 -0.012 0.000 0.638 204 A CB -0.249 18.741 19.000 -0.017 0.000 0.812 204 A HN -0.537 7.517 8.150 -0.016 0.087 0.446 205 L N -1.021 120.193 121.223 -0.015 0.000 1.950 205 L HA -0.358 3.973 4.340 -0.016 0.000 0.233 205 L C 1.176 178.044 176.870 -0.004 0.000 1.090 205 L CA 2.679 57.512 54.840 -0.012 0.000 0.809 205 L CB 0.530 42.580 42.059 -0.015 0.000 0.905 205 L HN -0.433 7.691 8.230 -0.019 0.094 0.439 206 G N -7.236 101.565 108.800 0.001 0.000 2.377 206 G HA2 0.057 4.020 3.960 0.004 0.000 0.297 206 G HA3 0.057 4.021 3.960 0.005 0.000 0.297 206 G C -2.936 171.970 174.900 0.010 0.000 1.547 206 G CA -0.247 44.856 45.100 0.005 0.000 0.833 206 G HN -0.722 7.570 8.290 0.002 0.000 0.583 207 P HA 0.114 4.543 4.420 0.015 0.000 0.232 207 P C -1.011 176.299 177.300 0.015 0.000 1.738 207 P CA -1.037 62.071 63.100 0.013 0.000 0.948 207 P CB -1.926 29.781 31.700 0.012 0.000 1.943 208 G N -0.506 108.304 108.800 0.018 0.000 2.812 208 G HA2 -0.188 3.786 3.960 0.023 0.000 0.232 208 G HA3 -0.188 3.783 3.960 0.018 0.000 0.232 208 G C -1.219 173.695 174.900 0.022 0.000 2.283 208 G CA -0.096 45.016 45.100 0.020 0.000 0.929 208 G HN -0.048 8.172 8.290 0.018 0.081 0.471 209 A N 0.358 123.193 122.820 0.025 0.000 2.304 209 A HA 0.233 4.565 4.320 0.021 0.000 0.271 209 A C -0.930 176.678 177.584 0.039 0.000 1.091 209 A CA -0.146 51.906 52.037 0.026 0.000 0.812 209 A CB 0.894 19.907 19.000 0.021 0.000 1.056 209 A HN -0.392 7.937 8.150 0.025 -0.164 0.489 210 T N 0.016 114.593 114.554 0.039 0.000 2.918 210 T HA 0.024 4.407 4.350 0.055 0.000 0.283 210 T C 1.391 176.132 174.700 0.069 0.000 1.001 210 T CA -1.558 60.572 62.100 0.050 0.000 1.041 210 T CB 1.585 70.475 68.868 0.038 0.000 1.028 210 T HN -0.213 8.045 8.240 0.030 0.000 0.511 211 L N 5.437 126.708 121.223 0.081 0.000 2.051 211 L HA -0.324 4.104 4.340 0.147 0.000 0.214 211 L C 1.442 178.378 176.870 0.110 0.000 1.076 211 L CA 3.642 58.544 54.840 0.103 0.000 0.758 211 L CB -0.278 41.811 42.059 0.051 0.000 0.890 211 L HN 0.609 8.885 8.230 0.076 0.000 0.433 212 E N -2.106 118.133 120.200 0.065 0.000 2.077 212 E HA -0.417 3.967 4.350 0.057 0.000 0.193 212 E C 2.095 178.718 176.600 0.038 0.000 0.989 212 E CA 3.231 59.660 56.400 0.049 0.000 0.800 212 E CB -0.329 29.389 29.700 0.030 0.000 0.746 212 E HN -0.016 8.373 8.360 0.051 0.002 0.452 213 E N -0.171 120.048 120.200 0.032 0.000 2.107 213 E HA -0.218 4.129 4.350 -0.005 0.000 0.191 213 E C 2.431 179.021 176.600 -0.017 0.000 0.982 213 E CA 2.558 58.961 56.400 0.006 0.000 0.809 213 E CB -0.407 29.298 29.700 0.008 0.000 0.756 213 E HN -0.331 7.947 8.360 0.039 0.105 0.459 214 M N -0.331 119.287 119.600 0.029 0.000 2.132 214 M HA -0.437 3.994 4.480 -0.081 0.000 0.263 214 M C 2.132 178.274 176.300 -0.263 0.000 1.065 214 M CA 4.810 60.104 55.300 -0.010 0.000 1.122 214 M CB 0.171 32.924 32.600 0.255 0.000 1.365 214 M HN 0.354 8.502 8.290 0.078 0.189 0.411 215 M N -0.397 119.225 119.600 0.037 0.000 2.254 215 M HA -0.345 3.983 4.480 -0.254 0.000 0.265 215 M C 1.802 178.037 176.300 -0.108 0.000 1.066 215 M CA 4.337 59.651 55.300 0.024 0.000 1.123 215 M CB -0.027 32.737 32.600 0.273 0.000 1.388 215 M HN 0.651 8.939 8.290 0.177 0.108 0.425 216 T N 2.066 116.578 114.554 -0.069 0.000 2.821 216 T HA -0.280 4.044 4.350 -0.044 0.000 0.267 216 T C 1.655 176.290 174.700 -0.108 0.000 1.046 216 T CA 4.615 66.677 62.100 -0.064 0.000 1.139 216 T CB -0.318 68.530 68.868 -0.033 0.000 0.871 216 T HN -0.123 7.911 8.240 -0.034 0.186 0.454 217 A N 0.919 123.646 122.820 -0.155 0.000 1.897 217 A HA -0.141 4.112 4.320 -0.113 0.000 0.215 217 A C 1.782 179.232 177.584 -0.225 0.000 1.181 217 A CA 3.043 54.982 52.037 -0.163 0.000 0.620 217 A CB -0.805 18.103 19.000 -0.153 0.000 0.821 217 A HN -0.072 7.980 8.150 -0.163 0.000 0.443 218 C N -1.750 117.312 119.300 -0.397 0.000 2.429 218 C HA -0.326 3.916 4.460 -0.363 0.000 0.277 218 C C 2.237 177.099 174.990 -0.214 0.000 1.262 218 C CA 3.155 61.906 59.018 -0.445 0.000 1.733 218 C CB -0.961 26.182 27.740 -0.996 0.000 2.010 218 C HN -0.139 7.778 8.230 -0.523 0.000 0.483 219 Q N -2.603 117.101 119.800 -0.160 0.000 2.226 219 Q HA -0.168 4.145 4.340 -0.045 0.000 0.204 219 Q C 1.334 177.297 176.000 -0.062 0.000 0.975 219 Q CA 2.144 57.905 55.803 -0.070 0.000 0.866 219 Q CB 0.139 28.854 28.738 -0.037 0.000 0.915 219 Q HN 0.031 8.077 8.270 -0.187 0.112 0.440 220 G N -3.043 105.708 108.800 -0.081 0.000 2.408 220 G HA2 -0.097 3.836 3.960 -0.045 0.000 0.215 220 G HA3 -0.097 3.824 3.960 -0.064 0.000 0.215 220 G C -0.200 174.665 174.900 -0.058 0.000 1.156 220 G CA -0.206 44.857 45.100 -0.061 0.000 0.793 220 G HN -0.798 7.257 8.290 -0.110 0.169 0.535 221 V N 1.581 121.449 119.914 -0.078 0.000 2.902 221 V HA -0.435 3.648 4.120 -0.062 0.000 0.297 221 V C 0.813 176.880 176.094 -0.044 0.000 1.230 221 V CA 1.171 63.431 62.300 -0.066 0.000 1.344 221 V CB 0.653 32.426 31.823 -0.083 0.000 0.889 221 V HN -0.642 7.385 8.190 -0.106 0.099 0.515 222 G N 5.330 114.108 108.800 -0.036 0.000 2.527 222 G HA2 -0.078 3.869 3.960 -0.022 0.000 0.279 222 G HA3 -0.078 3.867 3.960 -0.024 0.000 0.279 222 G C -1.194 173.694 174.900 -0.020 0.000 1.374 222 G CA 0.004 45.089 45.100 -0.025 0.000 1.053 222 G HN 0.375 8.642 8.290 -0.038 0.000 0.539 223 G N -2.706 106.086 108.800 -0.013 0.000 2.441 223 G HA2 0.010 3.965 3.960 -0.009 0.000 0.222 223 G HA3 0.010 3.967 3.960 -0.006 0.000 0.222 223 G C -2.750 172.152 174.900 0.003 0.000 1.254 223 G CA -0.273 44.823 45.100 -0.007 0.000 0.959 223 G HN -0.423 7.860 8.290 -0.012 0.000 0.474 224 P HA 0.147 4.583 4.420 0.027 0.000 0.281 224 P C -1.080 176.239 177.300 0.033 0.000 1.286 224 P CA -0.447 62.667 63.100 0.023 0.000 0.772 224 P CB -0.192 31.521 31.700 0.021 0.000 0.862 225 G N 2.613 111.446 108.800 0.055 0.000 3.829 225 G HA2 -0.017 3.976 3.960 0.054 0.000 0.289 225 G HA3 -0.017 3.975 3.960 0.052 0.000 0.289 225 G C -1.545 173.451 174.900 0.161 0.000 1.274 225 G CA 0.300 45.443 45.100 0.071 0.000 0.698 225 G HN 0.338 8.666 8.290 0.064 0.000 0.488 226 H N 0.772 119.840 119.070 -0.004 0.000 2.894 226 H HA 0.061 4.614 4.556 -0.004 0.000 0.282 226 H C -0.581 174.745 175.328 -0.003 0.000 1.448 226 H CA -0.278 55.768 56.048 -0.004 0.000 1.158 226 H CB 1.714 31.474 29.762 -0.004 0.000 1.818 226 H HN -0.553 7.791 8.280 0.106 0.000 0.493 227 K N 0.001 120.124 120.400 -0.461 0.000 2.020 227 K HA -0.030 4.201 4.320 -0.148 0.000 0.206 227 K C -0.273 176.266 176.600 -0.102 0.000 1.038 227 K CA 0.005 56.136 56.287 -0.260 0.000 0.947 227 K CB 0.849 33.160 32.500 -0.316 0.000 0.744 227 K HN 0.157 7.603 8.250 -1.341 0.000 0.442 228 A N 1.761 124.544 122.820 -0.062 0.000 2.547 228 A HA -0.225 4.104 4.320 0.016 0.000 0.269 228 A C -0.119 177.502 177.584 0.061 0.000 1.041 228 A CA 0.344 52.414 52.037 0.054 0.000 0.855 228 A CB -0.049 19.044 19.000 0.155 0.000 0.934 228 A HN 0.047 8.092 8.150 -0.175 0.000 0.521 229 R N 3.863 124.379 120.500 0.027 0.000 2.486 229 R HA -0.271 4.082 4.340 0.021 0.000 0.304 229 R C 0.179 176.499 176.300 0.034 0.000 0.913 229 R CA 0.335 56.449 56.100 0.024 0.000 1.124 229 R CB -0.142 30.166 30.300 0.013 0.000 0.891 229 R HN -0.024 8.253 8.270 0.013 0.000 0.410 230 V N 2.927 122.862 119.914 0.035 0.000 2.788 230 V HA -0.168 3.974 4.120 0.037 0.000 0.307 230 V C 1.237 177.343 176.094 0.019 0.000 1.069 230 V CA 0.751 63.069 62.300 0.030 0.000 1.173 230 V CB 0.353 32.192 31.823 0.026 0.000 0.925 230 V HN 0.067 8.277 8.190 0.034 0.000 0.492 231 L N 0.000 121.232 121.223 0.016 0.000 2.949 231 L HA 0.000 4.347 4.340 0.012 0.000 0.249 231 L CA 0.000 54.846 54.840 0.011 0.000 0.813 231 L CB 0.000 42.063 42.059 0.007 0.000 0.961 231 L HN 0.000 8.239 8.230 0.015 0.000 0.502