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 1g2c_1_K DATA FIRST_RESID 162 DATA SEQUENCE GEVNKIKSAL LSTNKAVVSL SNGVSVLTSK VLDLKNYIDK QLLPIVNK 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 162 G HA2 0.000 nan 3.960 nan 0.000 0.244 162 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 162 G C 0.000 174.900 174.900 -0.000 0.000 0.946 162 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 163 E N 0.518 120.718 120.200 -0.000 0.000 2.106 163 E HA -0.008 4.342 4.350 -0.000 0.000 0.192 163 E C 2.572 179.172 176.600 -0.000 0.000 0.984 163 E CA 1.240 57.639 56.400 -0.000 0.000 0.806 163 E CB 0.049 29.749 29.700 -0.000 0.000 0.750 163 E HN 0.199 nan 8.360 nan 0.000 0.458 164 V N 2.073 121.987 119.914 -0.000 0.000 2.343 164 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 164 V C 1.993 178.087 176.094 -0.000 0.000 1.051 164 V CA 1.579 63.879 62.300 -0.000 0.000 1.036 164 V CB -0.455 31.368 31.823 -0.000 0.000 0.654 164 V HN 0.328 nan 8.190 nan 0.000 0.451 165 N N -0.163 118.537 118.700 -0.000 0.000 2.244 165 N HA -0.132 4.608 4.740 -0.000 0.000 0.183 165 N C 1.869 177.379 175.510 -0.000 0.000 1.016 165 N CA 1.080 54.130 53.050 -0.000 0.000 0.866 165 N CB -0.070 38.417 38.487 -0.000 0.000 0.980 165 N HN 0.537 nan 8.380 nan 0.000 0.430 166 K N 0.920 121.320 120.400 -0.000 0.000 2.025 166 K HA 0.012 4.332 4.320 -0.000 0.000 0.207 166 K C 2.144 178.744 176.600 -0.000 0.000 1.049 166 K CA 0.616 56.903 56.287 -0.000 0.000 0.933 166 K CB -0.129 32.371 32.500 -0.000 0.000 0.714 166 K HN 0.141 nan 8.250 nan 0.000 0.438 167 I N 1.622 122.192 120.570 -0.000 0.000 2.248 167 I HA -0.333 3.837 4.170 -0.000 0.000 0.248 167 I C 2.620 178.737 176.117 -0.000 0.000 1.107 167 I CA 1.308 62.608 61.300 -0.000 0.000 1.373 167 I CB -0.235 37.765 38.000 -0.000 0.000 1.055 167 I HN 0.225 nan 8.210 nan 0.000 0.418 168 K N 0.754 121.154 120.400 -0.000 0.000 2.057 168 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 168 K C 2.220 178.820 176.600 -0.000 0.000 1.049 168 K CA 1.826 58.113 56.287 -0.000 0.000 0.931 168 K CB 0.035 32.535 32.500 -0.000 0.000 0.714 168 K HN 0.169 nan 8.250 nan 0.000 0.440 169 S N 0.593 116.293 115.700 -0.000 0.000 2.356 169 S HA -0.126 4.344 4.470 -0.000 0.000 0.223 169 S C 2.054 176.654 174.600 -0.000 0.000 1.032 169 S CA 1.122 59.322 58.200 -0.000 0.000 1.005 169 S CB -0.317 62.883 63.200 -0.000 0.000 0.867 169 S HN 0.535 nan 8.310 nan 0.000 0.449 170 A N 1.554 124.374 122.820 -0.000 0.000 1.883 170 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 170 A C 2.126 179.710 177.584 -0.000 0.000 1.186 170 A CA 1.301 53.338 52.037 -0.000 0.000 0.624 170 A CB -0.849 18.151 19.000 -0.000 0.000 0.822 170 A HN 0.463 nan 8.150 nan 0.000 0.444 171 L N -0.626 120.597 121.223 -0.000 0.000 2.083 171 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 171 L C 2.465 179.335 176.870 -0.000 0.000 1.083 171 L CA 1.264 56.104 54.840 -0.000 0.000 0.752 171 L CB -0.267 41.792 42.059 -0.000 0.000 0.899 171 L HN 0.441 nan 8.230 nan 0.000 0.433 172 L N -1.352 119.871 121.223 -0.000 0.000 2.083 172 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 172 L C 2.618 179.488 176.870 -0.000 0.000 1.083 172 L CA 1.094 55.934 54.840 -0.000 0.000 0.752 172 L CB -0.382 41.677 42.059 -0.000 0.000 0.899 172 L HN 0.182 nan 8.230 nan 0.000 0.433 173 S N -1.155 114.545 115.700 -0.000 0.000 2.387 173 S HA -0.137 4.333 4.470 -0.000 0.000 0.226 173 S C 1.985 176.585 174.600 -0.000 0.000 1.026 173 S CA 1.541 59.741 58.200 -0.000 0.000 0.972 173 S CB -0.046 63.154 63.200 -0.000 0.000 0.814 173 S HN 0.416 nan 8.310 nan 0.000 0.477 174 T N 2.655 117.209 114.554 -0.000 0.000 2.788 174 T HA -0.045 4.305 4.350 -0.000 0.000 0.268 174 T C 1.667 176.367 174.700 -0.000 0.000 1.044 174 T CA 1.076 63.176 62.100 -0.000 0.000 1.139 174 T CB -0.385 68.483 68.868 -0.000 0.000 0.867 174 T HN 0.299 nan 8.240 nan 0.000 0.454 175 N N 1.239 119.939 118.700 -0.000 0.000 2.166 175 N HA -0.028 4.712 4.740 -0.000 0.000 0.186 175 N C 1.770 177.280 175.510 -0.000 0.000 1.019 175 N CA 0.964 54.014 53.050 -0.000 0.000 0.856 175 N CB -0.159 38.328 38.487 0.000 0.000 0.993 175 N HN 0.434 nan 8.380 nan 0.000 0.426 176 K N 0.409 120.808 120.400 -0.000 0.000 2.211 176 K HA 0.070 4.390 4.320 -0.000 0.000 0.203 176 K C 1.889 178.489 176.600 -0.000 0.000 1.050 176 K CA 0.912 57.199 56.287 -0.000 0.000 0.945 176 K CB -0.002 32.498 32.500 -0.000 0.000 0.732 176 K HN 0.135 nan 8.250 nan 0.000 0.451 177 A N 0.913 123.732 122.820 -0.000 0.000 1.929 177 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 177 A C 2.306 179.890 177.584 -0.000 0.000 1.176 177 A CA 1.055 53.092 52.037 -0.000 0.000 0.628 177 A CB -0.385 18.615 19.000 -0.000 0.000 0.816 177 A HN 0.049 nan 8.150 nan 0.000 0.444 178 V N -0.426 119.487 119.914 -0.000 0.000 2.358 178 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 178 V C 2.535 178.629 176.094 0.000 0.000 1.047 178 V CA 1.792 64.092 62.300 -0.000 0.000 1.035 178 V CB -0.753 31.070 31.823 0.000 0.000 0.658 178 V HN 0.343 nan 8.190 nan 0.000 0.452 179 V N -0.134 119.780 119.914 0.000 0.000 2.343 179 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 179 V C 2.705 178.799 176.094 -0.000 0.000 1.051 179 V CA 2.430 64.730 62.300 0.000 0.000 1.036 179 V CB -0.639 31.184 31.823 0.000 0.000 0.654 179 V HN 0.630 nan 8.190 nan 0.000 0.451 180 S N -0.263 115.437 115.700 -0.000 0.000 2.356 180 S HA -0.185 4.285 4.470 -0.000 0.000 0.223 180 S C 1.966 176.566 174.600 -0.000 0.000 1.032 180 S CA 1.889 60.089 58.200 -0.000 0.000 1.005 180 S CB -0.355 62.845 63.200 -0.001 0.000 0.867 180 S HN 0.405 nan 8.310 nan 0.000 0.449 181 L N 1.760 122.982 121.223 -0.000 0.000 2.083 181 L HA 0.023 4.363 4.340 -0.000 0.000 0.209 181 L C 2.364 179.234 176.870 -0.000 0.000 1.083 181 L CA 2.049 56.888 54.840 -0.000 0.000 0.752 181 L CB -1.063 40.996 42.059 -0.000 0.000 0.899 181 L HN 0.271 nan 8.230 nan 0.000 0.433 182 S N 0.067 115.767 115.700 0.000 0.000 2.368 182 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 182 S C 1.749 176.349 174.600 0.000 0.000 1.030 182 S CA 1.364 59.565 58.200 0.000 0.000 0.999 182 S CB -0.545 62.656 63.200 0.000 0.000 0.844 182 S HN 0.560 nan 8.310 nan 0.000 0.459 183 N N 1.376 120.076 118.700 0.000 0.000 2.166 183 N HA -0.062 4.678 4.740 -0.000 0.000 0.186 183 N C 1.922 177.432 175.510 -0.000 0.000 1.019 183 N CA 1.248 54.298 53.050 0.000 0.000 0.856 183 N CB -0.845 37.642 38.487 -0.000 0.000 0.993 183 N HN 0.486 nan 8.380 nan 0.000 0.426 184 G N 1.118 109.918 108.800 -0.000 0.000 2.453 184 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.215 184 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.215 184 G C 1.704 176.604 174.900 -0.001 0.000 1.201 184 G CA 0.983 46.082 45.100 -0.001 0.000 0.784 184 G HN 0.197 nan 8.290 nan 0.000 0.545 185 V N 1.090 121.004 119.914 -0.000 0.000 2.392 185 V HA -0.197 3.923 4.120 -0.000 0.000 0.249 185 V C 3.099 179.193 176.094 0.001 0.000 1.059 185 V CA 2.145 64.446 62.300 0.000 0.000 1.051 185 V CB -0.608 31.215 31.823 0.001 0.000 0.658 185 V HN 0.344 nan 8.190 nan 0.000 0.455 186 S N -0.089 115.612 115.700 0.001 0.000 2.359 186 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 186 S C 2.032 176.632 174.600 0.001 0.000 1.035 186 S CA 1.643 59.844 58.200 0.001 0.000 1.018 186 S CB -0.248 62.953 63.200 0.001 0.000 0.876 186 S HN 0.398 nan 8.310 nan 0.000 0.448 187 V N 1.772 121.687 119.914 0.001 0.000 2.358 187 V HA -0.111 4.009 4.120 -0.000 0.000 0.246 187 V C 2.245 178.339 176.094 -0.000 0.000 1.047 187 V CA 1.432 63.732 62.300 0.000 0.000 1.035 187 V CB -0.621 31.201 31.823 -0.001 0.000 0.658 187 V HN 0.360 nan 8.190 nan 0.000 0.452 188 L N 0.109 121.331 121.223 -0.000 0.000 2.079 188 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 188 L C 2.397 179.268 176.870 0.001 0.000 1.081 188 L CA 2.398 57.238 54.840 -0.001 0.000 0.752 188 L CB -1.035 41.023 42.059 -0.001 0.000 0.896 188 L HN 0.359 nan 8.230 nan 0.000 0.433 189 T N -0.927 113.628 114.554 0.002 0.000 2.708 189 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 189 T C 2.037 176.741 174.700 0.005 0.000 1.037 189 T CA 1.653 63.755 62.100 0.004 0.000 1.146 189 T CB -0.478 68.392 68.868 0.004 0.000 0.865 189 T HN 0.679 nan 8.240 nan 0.000 0.435 190 S N 1.499 117.202 115.700 0.005 0.000 2.399 190 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 190 S C 1.939 176.544 174.600 0.008 0.000 1.022 190 S CA 0.697 58.901 58.200 0.007 0.000 0.983 190 S CB -0.257 62.947 63.200 0.006 0.000 0.803 190 S HN 0.227 nan 8.310 nan 0.000 0.480 191 K N 1.108 121.510 120.400 0.004 0.000 2.155 191 K HA 0.193 4.513 4.320 -0.000 0.000 0.203 191 K C 2.199 178.802 176.600 0.005 0.000 1.052 191 K CA 0.901 57.189 56.287 0.002 0.000 0.948 191 K CB -1.002 31.495 32.500 -0.005 0.000 0.728 191 K HN 0.393 nan 8.250 nan 0.000 0.448 192 V N 1.637 121.555 119.914 0.007 0.000 2.427 192 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 192 V C 2.305 178.409 176.094 0.018 0.000 1.051 192 V CA 1.052 63.359 62.300 0.011 0.000 1.048 192 V CB -0.405 31.423 31.823 0.008 0.000 0.666 192 V HN 0.125 nan 8.190 nan 0.000 0.456 193 L N 0.415 121.648 121.223 0.018 0.000 2.056 193 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 193 L C 1.992 178.882 176.870 0.033 0.000 1.078 193 L CA 2.027 56.880 54.840 0.022 0.000 0.749 193 L CB -0.850 41.219 42.059 0.017 0.000 0.901 193 L HN 0.272 nan 8.230 nan 0.000 0.433 194 D N -0.485 119.935 120.400 0.032 0.000 2.123 194 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 194 D C 2.321 178.666 176.300 0.075 0.000 0.992 194 D CA 1.544 55.572 54.000 0.048 0.000 0.833 194 D CB -0.206 40.612 40.800 0.029 0.000 0.954 194 D HN 0.358 nan 8.370 nan 0.000 0.455 195 L N 0.537 121.792 121.223 0.053 0.000 2.027 195 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 195 L C 2.478 179.410 176.870 0.103 0.000 1.074 195 L CA 1.003 55.886 54.840 0.071 0.000 0.745 195 L CB -0.471 41.608 42.059 0.033 0.000 0.898 195 L HN 0.013 nan 8.230 nan 0.000 0.433 196 K N 0.648 121.088 120.400 0.066 0.000 2.063 196 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 196 K C 1.736 178.370 176.600 0.057 0.000 1.048 196 K CA 1.731 58.051 56.287 0.054 0.000 0.928 196 K CB -0.277 32.243 32.500 0.033 0.000 0.713 196 K HN 0.310 nan 8.250 nan 0.000 0.442 197 N N 0.182 118.920 118.700 0.063 0.000 2.188 197 N HA -0.168 4.572 4.740 -0.000 0.000 0.184 197 N C 1.760 177.300 175.510 0.051 0.000 1.018 197 N CA 0.968 54.046 53.050 0.048 0.000 0.858 197 N CB -0.510 38.006 38.487 0.047 0.000 0.989 197 N HN 0.286 nan 8.380 nan 0.000 0.426 198 Y N 1.612 121.912 120.300 -0.000 0.000 2.145 198 Y HA -0.061 4.489 4.550 -0.000 0.000 0.286 198 Y C 2.219 178.119 175.900 -0.000 0.000 1.145 198 Y CA 1.307 59.407 58.100 -0.000 0.000 1.148 198 Y CB -0.311 38.150 38.460 -0.000 0.000 0.981 198 Y HN -0.044 nan 8.280 nan 0.000 0.507 199 I N -0.077 120.556 120.570 0.105 0.000 2.142 199 I HA -0.308 3.862 4.170 -0.000 0.000 0.240 199 I C 2.282 178.371 176.117 -0.047 0.000 1.078 199 I CA 1.870 63.192 61.300 0.037 0.000 1.343 199 I CB -0.513 37.529 38.000 0.069 0.000 1.046 199 I HN 0.256 nan 8.210 nan 0.000 0.405 200 D N 1.148 121.530 120.400 -0.030 0.000 2.078 200 D HA -0.197 4.443 4.640 -0.000 0.000 0.193 200 D C 2.096 178.353 176.300 -0.072 0.000 0.990 200 D CA 1.687 55.664 54.000 -0.039 0.000 0.827 200 D CB 0.069 40.859 40.800 -0.017 0.000 0.975 200 D HN 0.011 nan 8.370 nan 0.000 0.451 201 K N -0.338 120.006 120.400 -0.093 0.000 2.137 201 K HA 0.040 4.360 4.320 -0.000 0.000 0.202 201 K C 2.248 178.744 176.600 -0.173 0.000 1.052 201 K CA 0.762 56.984 56.287 -0.108 0.000 0.961 201 K CB -0.105 32.347 32.500 -0.080 0.000 0.741 201 K HN 0.354 nan 8.250 nan 0.000 0.452 202 Q N 0.098 119.707 119.800 -0.318 0.000 2.178 202 Q HA 0.056 4.396 4.340 -0.000 0.000 0.195 202 Q C 2.200 177.995 176.000 -0.342 0.000 0.960 202 Q CA 0.367 55.910 55.803 -0.433 0.000 0.843 202 Q CB -0.328 27.847 28.738 -0.939 0.000 0.927 202 Q HN 0.080 nan 8.270 nan 0.000 0.487 203 L N 1.238 122.246 121.223 -0.358 0.000 1.961 203 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 203 L C 2.326 179.146 176.870 -0.083 0.000 1.075 203 L CA 1.495 56.242 54.840 -0.156 0.000 0.749 203 L CB -1.064 40.961 42.059 -0.057 0.000 0.890 203 L HN 0.143 nan 8.230 nan 0.000 0.433 204 L N -0.392 120.790 121.223 -0.069 0.000 2.021 204 L HA -0.255 4.085 4.340 -0.000 0.000 0.215 204 L C -0.028 176.817 176.870 -0.042 0.000 1.074 204 L CA 1.816 56.631 54.840 -0.042 0.000 0.760 204 L CB -2.209 39.829 42.059 -0.035 0.000 0.889 204 L HN 0.265 nan 8.230 nan 0.000 0.433 205 P HA -0.198 nan 4.420 nan 0.000 0.216 205 P C 1.750 179.028 177.300 -0.036 0.000 1.150 205 P CA 1.623 64.696 63.100 -0.045 0.000 0.843 205 P CB 0.042 31.708 31.700 -0.057 0.000 0.787 206 I N -1.933 118.612 120.570 -0.040 0.000 2.703 206 I HA -0.090 4.080 4.170 -0.000 0.000 0.259 206 I C 1.584 177.692 176.117 -0.016 0.000 1.151 206 I CA 0.671 61.955 61.300 -0.027 0.000 1.470 206 I CB -0.254 37.730 38.000 -0.027 0.000 1.112 206 I HN -0.241 nan 8.210 nan 0.000 0.437 207 V N 1.839 121.743 119.914 -0.016 0.000 3.383 207 V HA -0.118 4.002 4.120 -0.000 0.000 0.272 207 V C 1.332 177.422 176.094 -0.007 0.000 1.181 207 V CA 1.206 63.501 62.300 -0.008 0.000 1.171 207 V CB -1.087 30.732 31.823 -0.005 0.000 0.800 207 V HN 0.496 nan 8.190 nan 0.000 0.515 208 N N -0.805 117.889 118.700 -0.011 0.000 2.257 208 N HA 0.136 4.876 4.740 -0.000 0.000 0.200 208 N C 0.696 176.201 175.510 -0.008 0.000 1.163 208 N CA 0.070 53.115 53.050 -0.009 0.000 0.891 208 N CB 0.868 39.348 38.487 -0.011 0.000 1.067 208 N HN 0.470 nan 8.380 nan 0.000 0.497 209 K N 0.000 120.395 120.400 -0.009 0.000 2.780 209 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 209 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 209 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 209 K HN 0.000 nan 8.250 nan 0.000 0.543