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 3alo_1_E DATA FIRST_RESID 3 DATA SEQUENCE DDEMXGYA 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.302 176.300 0.003 0.000 2.045 3 D CA 0.000 54.002 54.000 0.002 0.000 0.868 3 D CB 0.000 40.801 40.800 0.002 0.000 0.688 4 D N 0.679 121.081 120.400 0.004 0.000 2.619 4 D HA 0.568 5.210 4.640 0.004 0.000 0.241 4 D C -0.991 175.312 176.300 0.005 0.000 1.087 4 D CA -0.410 53.593 54.000 0.004 0.000 0.851 4 D CB 1.505 42.307 40.800 0.004 0.000 1.474 4 D HN 0.178 nan 8.370 nan 0.000 0.478 5 E N 1.976 122.180 120.200 0.006 0.000 2.423 5 E HA 0.351 4.703 4.350 0.004 0.000 0.269 5 E C -0.247 176.358 176.600 0.009 0.000 0.948 5 E CA -0.925 55.480 56.400 0.007 0.000 0.802 5 E CB 1.335 31.040 29.700 0.007 0.000 1.339 5 E HN 0.496 nan 8.360 nan 0.000 0.445 9 Y N 2.647 122.947 120.300 -0.000 0.000 2.352 9 Y HA 0.609 5.159 4.550 -0.000 0.000 0.326 9 Y C 0.989 176.889 175.900 -0.000 0.000 1.166 9 Y CA 0.291 58.391 58.100 -0.000 0.000 1.182 9 Y CB 1.484 39.944 38.460 -0.000 0.000 1.216 9 Y HN 1.046 nan 8.280 nan 0.000 0.474 10 A N 0.000 122.260 122.820 -0.934 0.000 2.254 10 A HA 0.000 4.322 4.320 0.004 0.000 0.244 10 A CA 0.000 51.666 52.037 -0.619 0.000 0.836 10 A CB 0.000 18.515 19.000 -0.808 0.000 0.831 10 A HN 0.000 nan 8.150 nan 0.000 0.486