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_E DATA FIRST_RESID 160 DATA SEQUENCE LEGEVNKIKS ALLSTNKAVV SLSNGVSVLT SKVLDLKNYI DKQLLPIV 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 160 L HA 0.000 nan 4.340 nan 0.000 0.249 160 L C 0.000 176.870 176.870 -0.000 0.000 1.165 160 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 160 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 161 E N 0.418 120.617 120.200 -0.000 0.000 2.085 161 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 161 E C 1.726 178.326 176.600 -0.000 0.000 0.994 161 E CA 1.541 57.941 56.400 -0.000 0.000 0.801 161 E CB -0.277 29.423 29.700 -0.000 0.000 0.743 161 E HN 0.627 nan 8.360 nan 0.000 0.453 162 G N 1.872 110.672 108.800 -0.000 0.000 2.395 162 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.214 162 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.214 162 G C 1.483 176.383 174.900 -0.000 0.000 1.177 162 G CA 0.805 45.905 45.100 -0.000 0.000 0.794 162 G HN 0.440 nan 8.290 nan 0.000 0.532 163 E N 0.812 121.012 120.200 -0.000 0.000 2.160 163 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 163 E C 2.399 178.999 176.600 -0.000 0.000 0.991 163 E CA 1.835 58.235 56.400 -0.000 0.000 0.810 163 E CB -0.458 29.242 29.700 -0.000 0.000 0.742 163 E HN 0.475 nan 8.360 nan 0.000 0.466 164 V N -0.734 119.180 119.914 -0.000 0.000 2.535 164 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 164 V C 2.180 178.274 176.094 -0.000 0.000 1.045 164 V CA 1.672 63.972 62.300 -0.000 0.000 1.058 164 V CB -0.933 30.890 31.823 -0.000 0.000 0.689 164 V HN 0.379 nan 8.190 nan 0.000 0.461 165 N N 0.495 119.195 118.700 -0.000 0.000 2.060 165 N HA -0.278 4.462 4.740 -0.000 0.000 0.195 165 N C 1.931 177.441 175.510 -0.000 0.000 1.028 165 N CA 1.897 54.947 53.050 -0.000 0.000 0.861 165 N CB -0.094 38.393 38.487 -0.000 0.000 1.029 165 N HN 0.397 nan 8.380 nan 0.000 0.428 166 K N 0.983 121.383 120.400 -0.000 0.000 2.057 166 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 166 K C 2.140 178.740 176.600 -0.000 0.000 1.049 166 K CA 0.721 57.008 56.287 -0.000 0.000 0.931 166 K CB -0.515 31.985 32.500 -0.000 0.000 0.714 166 K HN 0.398 nan 8.250 nan 0.000 0.440 167 I N 1.129 121.699 120.570 -0.000 0.000 2.208 167 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 167 I C 2.633 178.750 176.117 -0.000 0.000 1.097 167 I CA 1.305 62.605 61.300 -0.000 0.000 1.363 167 I CB -0.252 37.748 38.000 -0.000 0.000 1.051 167 I HN 0.212 nan 8.210 nan 0.000 0.413 168 K N 1.090 121.489 120.400 -0.000 0.000 2.026 168 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 168 K C 2.309 178.909 176.600 -0.000 0.000 1.048 168 K CA 2.038 58.325 56.287 -0.000 0.000 0.929 168 K CB -0.078 32.422 32.500 -0.000 0.000 0.713 168 K HN 0.376 nan 8.250 nan 0.000 0.439 169 S N 0.020 115.720 115.700 -0.000 0.000 2.406 169 S HA -0.024 4.446 4.470 -0.000 0.000 0.228 169 S C 2.153 176.753 174.600 -0.000 0.000 1.020 169 S CA 0.708 58.908 58.200 -0.000 0.000 0.965 169 S CB -0.151 63.049 63.200 -0.000 0.000 0.798 169 S HN 0.397 nan 8.310 nan 0.000 0.488 170 A N 1.846 124.665 122.820 -0.000 0.000 1.898 170 A HA 0.229 4.549 4.320 -0.000 0.000 0.216 170 A C 2.243 179.827 177.584 -0.000 0.000 1.181 170 A CA 1.147 53.183 52.037 -0.000 0.000 0.620 170 A CB -0.809 18.191 19.000 -0.000 0.000 0.819 170 A HN 0.530 nan 8.150 nan 0.000 0.442 171 L N -0.552 120.671 121.223 -0.000 0.000 2.201 171 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 171 L C 2.339 179.209 176.870 -0.000 0.000 1.105 171 L CA 0.811 55.651 54.840 -0.000 0.000 0.775 171 L CB -0.200 41.859 42.059 -0.000 0.000 0.913 171 L HN 0.418 nan 8.230 nan 0.000 0.440 172 L N -1.400 119.823 121.223 -0.000 0.000 2.056 172 L HA -0.222 4.118 4.340 -0.000 0.000 0.207 172 L C 2.709 179.579 176.870 -0.000 0.000 1.078 172 L CA 1.373 56.213 54.840 -0.000 0.000 0.749 172 L CB -0.437 41.622 42.059 -0.000 0.000 0.901 172 L HN 0.207 nan 8.230 nan 0.000 0.433 173 S N -1.148 114.552 115.700 -0.000 0.000 2.406 173 S HA -0.155 4.315 4.470 -0.000 0.000 0.228 173 S C 1.945 176.545 174.600 -0.000 0.000 1.020 173 S CA 1.695 59.895 58.200 -0.000 0.000 0.965 173 S CB -0.100 63.100 63.200 -0.000 0.000 0.798 173 S HN 0.393 nan 8.310 nan 0.000 0.488 174 T N 2.372 116.926 114.554 -0.000 0.000 2.867 174 T HA -0.008 4.342 4.350 -0.000 0.000 0.268 174 T C 1.657 176.357 174.700 -0.000 0.000 1.057 174 T CA 1.197 63.297 62.100 -0.000 0.000 1.136 174 T CB -0.395 68.473 68.868 -0.000 0.000 0.874 174 T HN 0.387 nan 8.240 nan 0.000 0.466 175 N N 1.074 119.774 118.700 -0.000 0.000 2.244 175 N HA 0.016 4.756 4.740 -0.000 0.000 0.183 175 N C 1.785 177.295 175.510 -0.000 0.000 1.016 175 N CA 0.864 53.914 53.050 -0.000 0.000 0.866 175 N CB -0.087 38.400 38.487 -0.000 0.000 0.980 175 N HN 0.413 nan 8.380 nan 0.000 0.430 176 K N 0.427 120.827 120.400 -0.000 0.000 2.155 176 K HA 0.109 4.428 4.320 -0.000 0.000 0.203 176 K C 1.944 178.544 176.600 -0.001 0.000 1.052 176 K CA 0.857 57.144 56.287 -0.000 0.000 0.948 176 K CB -0.001 32.499 32.500 -0.000 0.000 0.728 176 K HN 0.101 nan 8.250 nan 0.000 0.448 177 A N 1.059 123.878 122.820 -0.001 0.000 1.902 177 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 177 A C 2.327 179.911 177.584 -0.001 0.000 1.181 177 A CA 1.377 53.414 52.037 -0.001 0.000 0.623 177 A CB -0.600 18.399 19.000 -0.001 0.000 0.818 177 A HN 0.061 nan 8.150 nan 0.000 0.443 178 V N -0.257 119.657 119.914 -0.000 0.000 2.427 178 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 178 V C 2.527 178.620 176.094 -0.000 0.000 1.051 178 V CA 1.810 64.110 62.300 -0.000 0.000 1.048 178 V CB -0.679 31.144 31.823 -0.000 0.000 0.666 178 V HN 0.373 nan 8.190 nan 0.000 0.456 179 V N -0.211 119.703 119.914 -0.000 0.000 2.427 179 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 179 V C 2.522 178.615 176.094 -0.001 0.000 1.051 179 V CA 2.184 64.484 62.300 -0.000 0.000 1.048 179 V CB -0.666 31.157 31.823 -0.000 0.000 0.666 179 V HN 0.544 nan 8.190 nan 0.000 0.456 180 S N 0.211 115.911 115.700 -0.001 0.000 2.355 180 S HA -0.146 4.324 4.470 -0.000 0.000 0.222 180 S C 1.898 176.497 174.600 -0.001 0.000 1.031 180 S CA 1.551 59.751 58.200 -0.001 0.000 0.993 180 S CB -0.416 62.783 63.200 -0.001 0.000 0.859 180 S HN 0.430 nan 8.310 nan 0.000 0.453 181 L N 1.831 123.054 121.223 -0.001 0.000 2.083 181 L HA -0.018 4.322 4.340 -0.000 0.000 0.209 181 L C 2.186 179.055 176.870 -0.001 0.000 1.083 181 L CA 1.548 56.388 54.840 -0.001 0.000 0.752 181 L CB -0.969 41.090 42.059 -0.001 0.000 0.899 181 L HN 0.139 nan 8.230 nan 0.000 0.433 182 S N -0.023 115.677 115.700 -0.000 0.000 2.356 182 S HA -0.150 4.320 4.470 -0.000 0.000 0.223 182 S C 1.735 176.335 174.600 -0.000 0.000 1.032 182 S CA 1.358 59.558 58.200 -0.000 0.000 1.005 182 S CB -0.465 62.735 63.200 -0.000 0.000 0.867 182 S HN 0.558 nan 8.310 nan 0.000 0.449 183 N N 1.215 119.915 118.700 -0.001 0.000 2.223 183 N HA -0.057 4.683 4.740 -0.000 0.000 0.185 183 N C 1.824 177.333 175.510 -0.001 0.000 1.016 183 N CA 1.143 54.192 53.050 -0.001 0.000 0.863 183 N CB -0.681 37.806 38.487 -0.001 0.000 0.983 183 N HN 0.487 nan 8.380 nan 0.000 0.429 184 G N 0.769 109.568 108.800 -0.001 0.000 2.414 184 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.215 184 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.215 184 G C 1.686 176.585 174.900 -0.002 0.000 1.188 184 G CA 0.587 45.686 45.100 -0.002 0.000 0.783 184 G HN 0.182 nan 8.290 nan 0.000 0.537 185 V N 0.799 120.713 119.914 -0.001 0.000 2.490 185 V HA -0.160 3.960 4.120 -0.000 0.000 0.250 185 V C 2.997 179.091 176.094 -0.000 0.000 1.061 185 V CA 2.077 64.376 62.300 -0.000 0.000 1.064 185 V CB -0.199 31.624 31.823 -0.000 0.000 0.670 185 V HN 0.442 nan 8.190 nan 0.000 0.461 186 S N -0.431 115.269 115.700 -0.000 0.000 2.355 186 S HA -0.146 4.324 4.470 -0.000 0.000 0.222 186 S C 1.975 176.575 174.600 0.000 0.000 1.031 186 S CA 1.703 59.903 58.200 0.000 0.000 0.993 186 S CB -0.085 63.115 63.200 0.000 0.000 0.859 186 S HN 0.348 nan 8.310 nan 0.000 0.453 187 V N 1.927 121.840 119.914 -0.001 0.000 2.358 187 V HA -0.090 4.030 4.120 -0.000 0.000 0.246 187 V C 2.373 178.466 176.094 -0.002 0.000 1.047 187 V CA 1.614 63.913 62.300 -0.002 0.000 1.035 187 V CB -0.643 31.178 31.823 -0.003 0.000 0.658 187 V HN 0.462 nan 8.190 nan 0.000 0.452 188 L N 0.115 121.336 121.223 -0.002 0.000 2.079 188 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 188 L C 2.418 179.288 176.870 -0.001 0.000 1.081 188 L CA 2.429 57.268 54.840 -0.002 0.000 0.752 188 L CB -0.968 41.090 42.059 -0.002 0.000 0.896 188 L HN 0.349 nan 8.230 nan 0.000 0.433 189 T N -1.012 113.543 114.554 0.001 0.000 2.746 189 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 189 T C 2.036 176.738 174.700 0.004 0.000 1.039 189 T CA 1.540 63.642 62.100 0.003 0.000 1.142 189 T CB -0.403 68.466 68.868 0.003 0.000 0.866 189 T HN 0.689 nan 8.240 nan 0.000 0.444 190 S N 1.528 117.230 115.700 0.003 0.000 2.383 190 S HA -0.072 4.398 4.470 -0.000 0.000 0.227 190 S C 1.961 176.563 174.600 0.004 0.000 1.026 190 S CA 0.602 58.804 58.200 0.004 0.000 0.981 190 S CB -0.221 62.981 63.200 0.003 0.000 0.818 190 S HN 0.233 nan 8.310 nan 0.000 0.472 191 K N 1.396 121.796 120.400 -0.000 0.000 2.057 191 K HA 0.158 4.478 4.320 -0.000 0.000 0.206 191 K C 2.275 178.875 176.600 0.001 0.000 1.050 191 K CA 1.021 57.306 56.287 -0.004 0.000 0.935 191 K CB -1.322 31.172 32.500 -0.010 0.000 0.715 191 K HN 0.373 nan 8.250 nan 0.000 0.439 192 V N 1.840 121.756 119.914 0.004 0.000 2.407 192 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 192 V C 2.382 178.486 176.094 0.016 0.000 1.055 192 V CA 1.317 63.622 62.300 0.009 0.000 1.049 192 V CB -0.457 31.370 31.823 0.008 0.000 0.662 192 V HN 0.139 nan 8.190 nan 0.000 0.455 193 L N 0.191 121.423 121.223 0.015 0.000 2.083 193 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 193 L C 2.080 178.969 176.870 0.031 0.000 1.083 193 L CA 1.998 56.850 54.840 0.021 0.000 0.752 193 L CB -0.837 41.232 42.059 0.016 0.000 0.899 193 L HN 0.296 nan 8.230 nan 0.000 0.433 194 D N -0.429 119.988 120.400 0.028 0.000 2.104 194 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 194 D C 2.345 178.688 176.300 0.071 0.000 0.994 194 D CA 1.620 55.644 54.000 0.041 0.000 0.830 194 D CB -0.254 40.555 40.800 0.015 0.000 0.959 194 D HN 0.352 nan 8.370 nan 0.000 0.452 195 L N 0.848 122.100 121.223 0.049 0.000 1.989 195 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 195 L C 2.558 179.495 176.870 0.111 0.000 1.071 195 L CA 1.265 56.151 54.840 0.076 0.000 0.749 195 L CB -0.550 41.532 42.059 0.039 0.000 0.890 195 L HN 0.043 nan 8.230 nan 0.000 0.431 196 K N 0.407 120.848 120.400 0.068 0.000 2.103 196 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 196 K C 1.698 178.333 176.600 0.059 0.000 1.048 196 K CA 1.701 58.021 56.287 0.054 0.000 0.930 196 K CB -0.249 32.271 32.500 0.034 0.000 0.716 196 K HN 0.340 nan 8.250 nan 0.000 0.444 197 N N 0.005 118.747 118.700 0.070 0.000 2.270 197 N HA -0.141 4.599 4.740 -0.000 0.000 0.181 197 N C 1.687 177.244 175.510 0.079 0.000 1.016 197 N CA 0.753 53.839 53.050 0.060 0.000 0.870 197 N CB -0.372 38.150 38.487 0.059 0.000 0.979 197 N HN 0.265 nan 8.380 nan 0.000 0.431 198 Y N 1.650 121.950 120.300 -0.000 0.000 2.163 198 Y HA -0.002 4.548 4.550 -0.000 0.000 0.288 198 Y C 2.190 178.090 175.900 -0.000 0.000 1.136 198 Y CA 1.212 59.312 58.100 -0.000 0.000 1.147 198 Y CB -0.330 38.130 38.460 -0.000 0.000 0.987 198 Y HN -0.060 nan 8.280 nan 0.000 0.509 199 I N -0.124 120.480 120.570 0.057 0.000 2.226 199 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 199 I C 2.370 178.447 176.117 -0.067 0.000 1.100 199 I CA 1.807 63.098 61.300 -0.014 0.000 1.374 199 I CB -0.420 37.608 38.000 0.046 0.000 1.057 199 I HN 0.313 nan 8.210 nan 0.000 0.413 200 D N 1.000 121.376 120.400 -0.039 0.000 2.091 200 D HA -0.160 4.480 4.640 -0.000 0.000 0.199 200 D C 1.940 178.200 176.300 -0.065 0.000 0.980 200 D CA 1.286 55.262 54.000 -0.040 0.000 0.831 200 D CB 0.230 41.021 40.800 -0.015 0.000 0.987 200 D HN 0.118 nan 8.370 nan 0.000 0.460 201 K N -0.096 120.257 120.400 -0.079 0.000 2.356 201 K HA 0.084 4.404 4.320 -0.000 0.000 0.195 201 K C 2.016 178.531 176.600 -0.141 0.000 1.037 201 K CA 0.413 56.649 56.287 -0.085 0.000 1.014 201 K CB 0.444 32.914 32.500 -0.051 0.000 0.815 201 K HN 0.290 nan 8.250 nan 0.000 0.507 202 Q N -0.120 119.522 119.800 -0.263 0.000 2.525 202 Q HA 0.101 4.441 4.340 -0.000 0.000 0.203 202 Q C 2.100 177.908 176.000 -0.320 0.000 0.947 202 Q CA 0.112 55.696 55.803 -0.365 0.000 0.881 202 Q CB -0.467 27.817 28.738 -0.757 0.000 1.049 202 Q HN 0.053 nan 8.270 nan 0.000 0.600 203 L N 1.656 122.646 121.223 -0.389 0.000 1.961 203 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 203 L C 2.342 179.143 176.870 -0.115 0.000 1.072 203 L CA 1.599 56.311 54.840 -0.214 0.000 0.749 203 L CB -1.056 40.909 42.059 -0.157 0.000 0.889 203 L HN 0.171 nan 8.230 nan 0.000 0.432 204 L N -0.508 120.658 121.223 -0.096 0.000 1.997 204 L HA -0.254 4.086 4.340 -0.000 0.000 0.216 204 L C 0.100 176.939 176.870 -0.052 0.000 1.074 204 L CA 1.937 56.742 54.840 -0.058 0.000 0.763 204 L CB -2.235 39.796 42.059 -0.047 0.000 0.890 204 L HN 0.281 nan 8.230 nan 0.000 0.434 205 P HA -0.187 nan 4.420 nan 0.000 0.217 205 P C 1.703 178.978 177.300 -0.041 0.000 1.148 205 P CA 1.566 64.637 63.100 -0.048 0.000 0.828 205 P CB 0.049 31.716 31.700 -0.056 0.000 0.783 206 I N -2.398 118.142 120.570 -0.049 0.000 3.030 206 I HA -0.026 4.144 4.170 -0.000 0.000 0.270 206 I C 1.080 177.181 176.117 -0.027 0.000 1.211 206 I CA 0.091 61.368 61.300 -0.037 0.000 1.479 206 I CB -0.122 37.853 38.000 -0.041 0.000 1.105 206 I HN -0.221 nan 8.210 nan 0.000 0.447 207 V N 0.000 119.897 119.914 -0.029 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 207 V CA 0.000 62.289 62.300 -0.019 0.000 1.235 207 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556