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 1d0j_1_I DATA FIRST_RESID 231 DATA SEQUENCE GAAQEE 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 231 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 231 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 231 G C 0.000 174.900 174.900 -0.000 0.000 0.946 231 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 232 A N -0.027 122.793 122.820 -0.000 0.000 2.304 232 A HA 0.950 5.270 4.320 -0.000 0.000 0.301 232 A C 0.520 178.104 177.584 -0.000 0.000 1.132 232 A CA 0.246 52.283 52.037 -0.000 0.000 0.819 232 A CB 1.173 20.173 19.000 -0.000 0.000 1.094 232 A HN 2.302 10.452 8.150 -0.000 0.000 0.492 233 A N 1.958 124.778 122.820 -0.000 0.000 2.331 233 A HA 0.590 4.910 4.320 -0.000 0.000 0.320 233 A C -0.083 177.501 177.584 -0.000 0.000 1.138 233 A CA -0.616 51.421 52.037 -0.000 0.000 0.790 233 A CB 0.526 19.526 19.000 -0.000 0.000 1.206 233 A HN 0.891 9.041 8.150 -0.000 0.000 0.470 234 Q N 1.291 121.091 119.800 -0.000 0.000 2.421 234 Q HA 0.216 4.556 4.340 -0.000 0.000 0.255 234 Q C 0.232 176.232 176.000 -0.000 0.000 1.013 234 Q CA -0.031 55.772 55.803 -0.000 0.000 0.895 234 Q CB 0.794 29.532 28.738 -0.000 0.000 1.271 234 Q HN 0.851 9.121 8.270 -0.000 0.000 0.460 235 E N -0.070 120.130 120.200 -0.000 0.000 2.392 235 E HA 0.393 4.743 4.350 -0.000 0.000 0.256 235 E C -0.287 176.313 176.600 -0.000 0.000 1.145 235 E CA -0.270 56.130 56.400 -0.000 0.000 0.929 235 E CB 0.538 30.238 29.700 -0.000 0.000 0.998 235 E HN 0.617 8.977 8.360 -0.000 0.000 0.442 236 E N 0.000 120.200 120.200 -0.000 0.000 2.725 236 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 236 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 236 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 236 E HN 0.000 8.360 8.360 -0.000 0.000 0.440