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 3ggz_1_H DATA FIRST_RESID 187 DATA SEQUENCE VDDEKEDKLA QRLRALRG 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 187 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 187 V C 0.000 176.094 176.094 -0.000 0.000 1.182 187 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 187 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 188 D N -0.793 119.607 120.400 -0.000 0.000 2.992 188 D HA 0.604 5.244 4.640 -0.000 0.000 0.349 188 D C -0.038 176.262 176.300 -0.000 0.000 1.393 188 D CA 0.889 54.889 54.000 -0.000 0.000 0.887 188 D CB 1.426 42.226 40.800 -0.000 0.000 1.447 188 D HN 1.142 9.512 8.370 -0.000 0.000 0.524 189 D N -2.034 118.366 120.400 -0.000 0.000 2.602 189 D HA 0.021 4.661 4.640 -0.000 0.000 0.284 189 D C 1.051 177.351 176.300 -0.000 0.000 1.065 189 D CA 1.138 55.138 54.000 -0.000 0.000 0.923 189 D CB 1.117 41.917 40.800 -0.000 0.000 1.373 189 D HN 0.403 8.773 8.370 -0.000 0.000 0.492 190 E N 0.099 120.299 120.200 -0.000 0.000 2.536 190 E HA 0.058 4.408 4.350 -0.000 0.000 0.220 190 E C 1.308 177.908 176.600 -0.000 0.000 0.876 190 E CA -0.016 56.384 56.400 -0.000 0.000 1.190 190 E CB 0.535 30.235 29.700 -0.000 0.000 1.191 190 E HN 0.054 8.414 8.360 -0.000 0.000 0.557 191 K N 1.331 121.731 120.400 -0.000 0.000 2.089 191 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 191 K C 1.999 178.599 176.600 -0.000 0.000 1.048 191 K CA 2.101 58.388 56.287 -0.000 0.000 0.926 191 K CB -0.160 32.340 32.500 -0.000 0.000 0.714 191 K HN 0.301 8.551 8.250 -0.000 0.000 0.448 192 E N 0.985 121.185 120.200 -0.000 0.000 2.204 192 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 192 E C 1.216 177.816 176.600 -0.000 0.000 0.990 192 E CA 1.090 57.489 56.400 -0.000 0.000 0.821 192 E CB -0.167 29.533 29.700 -0.000 0.000 0.750 192 E HN 0.237 8.597 8.360 -0.000 0.000 0.477 193 D N 1.152 121.552 120.400 -0.000 0.000 2.350 193 D HA -0.061 4.579 4.640 -0.000 0.000 0.216 193 D C 1.407 177.707 176.300 -0.000 0.000 0.968 193 D CA 0.826 54.826 54.000 -0.000 0.000 0.894 193 D CB 0.193 40.993 40.800 -0.000 0.000 0.909 193 D HN 0.312 8.682 8.370 -0.000 0.000 0.520 194 K N -0.250 120.150 120.400 -0.000 0.000 2.276 194 K HA 0.024 4.344 4.320 -0.000 0.000 0.198 194 K C 1.916 178.516 176.600 -0.000 0.000 1.052 194 K CA -0.209 56.078 56.287 -0.000 0.000 0.984 194 K CB 0.230 32.730 32.500 -0.000 0.000 0.836 194 K HN -0.061 8.189 8.250 -0.000 0.000 0.490 195 L N 1.937 123.160 121.223 -0.000 0.000 2.013 195 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 195 L C 2.231 179.101 176.870 -0.000 0.000 1.073 195 L CA 2.059 56.899 54.840 -0.000 0.000 0.753 195 L CB -0.716 41.343 42.059 -0.000 0.000 0.890 195 L HN 0.165 8.395 8.230 -0.000 0.000 0.432 196 A N -0.876 121.944 122.820 -0.000 0.000 1.915 196 A HA -0.336 3.984 4.320 -0.000 0.000 0.220 196 A C 2.134 179.718 177.584 -0.000 0.000 1.198 196 A CA 2.226 54.263 52.037 -0.000 0.000 0.647 196 A CB -0.785 18.215 19.000 -0.000 0.000 0.825 196 A HN 0.691 8.841 8.150 -0.000 0.000 0.456 197 Q N -0.546 119.254 119.800 -0.000 0.000 1.935 197 Q HA -0.240 4.100 4.340 -0.000 0.000 0.212 197 Q C 2.266 178.266 176.000 -0.000 0.000 1.008 197 Q CA 1.923 57.726 55.803 -0.000 0.000 0.868 197 Q CB -0.626 28.112 28.738 -0.000 0.000 0.946 197 Q HN 0.721 8.991 8.270 -0.000 0.000 0.418 198 R N 0.316 120.816 120.500 -0.000 0.000 2.134 198 R HA -0.196 4.144 4.340 -0.000 0.000 0.248 198 R C 2.571 178.871 176.300 -0.000 0.000 1.143 198 R CA 1.635 57.735 56.100 -0.000 0.000 0.957 198 R CB -0.807 29.493 30.300 -0.000 0.000 0.867 198 R HN 0.257 8.527 8.270 -0.000 0.000 0.441 199 L N 0.556 121.779 121.223 -0.000 0.000 1.961 199 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 199 L C 2.742 179.612 176.870 -0.000 0.000 1.072 199 L CA 1.798 56.638 54.840 -0.000 0.000 0.749 199 L CB -0.718 41.341 42.059 -0.000 0.000 0.889 199 L HN 0.266 8.496 8.230 -0.000 0.000 0.432 200 R N 0.693 121.193 120.500 -0.000 0.000 2.261 200 R HA -0.151 4.189 4.340 -0.000 0.000 0.236 200 R C 1.743 178.043 176.300 -0.000 0.000 1.141 200 R CA 1.373 57.473 56.100 -0.000 0.000 1.001 200 R CB -0.395 29.905 30.300 -0.000 0.000 0.866 200 R HN 0.383 8.653 8.270 -0.000 0.000 0.468 201 A N 0.917 123.737 122.820 -0.000 0.000 1.984 201 A HA 0.122 4.442 4.320 -0.000 0.000 0.203 201 A C 1.800 179.384 177.584 -0.000 0.000 1.292 201 A CA -0.171 51.866 52.037 -0.000 0.000 0.782 201 A CB 0.004 19.004 19.000 -0.000 0.000 0.924 201 A HN 0.228 8.378 8.150 -0.000 0.000 0.475 202 L N 0.617 121.840 121.223 -0.000 0.000 2.633 202 L HA 0.100 4.440 4.340 -0.000 0.000 0.235 202 L C 1.449 178.319 176.870 -0.000 0.000 1.163 202 L CA 0.961 55.801 54.840 -0.000 0.000 0.859 202 L CB -0.806 41.252 42.059 -0.000 0.000 0.973 202 L HN 0.286 8.516 8.230 -0.000 0.000 0.451 203 R N -0.080 120.420 120.500 -0.000 0.000 2.547 203 R HA 0.352 4.692 4.340 -0.000 0.000 0.258 203 R C 0.835 177.135 176.300 -0.000 0.000 1.115 203 R CA 0.456 56.556 56.100 -0.000 0.000 1.152 203 R CB -0.522 29.778 30.300 -0.000 0.000 1.221 203 R HN 0.408 8.678 8.270 -0.000 0.000 0.539 204 G N 0.000 108.800 108.800 -0.000 0.000 0.000 204 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 204 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 204 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 204 G HN 0.000 8.290 8.290 -0.000 0.000 0.000