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 3d9k_1_Z DATA FIRST_RESID 1 DATA SEQUENCE YXPTXPSY 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 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.907 175.900 0.012 0.000 1.272 1 Y CA 0.000 58.108 58.100 0.014 0.000 1.940 1 Y CB 0.000 38.469 38.460 0.016 0.000 1.050 7 S N 1.115 116.819 115.700 0.006 0.000 2.568 7 S HA 0.260 4.730 4.470 -0.000 0.000 0.282 7 S C 0.351 174.950 174.600 -0.002 0.000 1.338 7 S CA -0.396 57.798 58.200 -0.010 0.000 1.045 7 S CB -0.105 63.040 63.200 -0.090 0.000 0.873 7 S HN 0.461 nan 8.310 nan 0.000 0.516 8 Y N 0.000 120.322 120.300 0.036 0.000 2.660 8 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 8 Y CA 0.000 58.116 58.100 0.027 0.000 1.940 8 Y CB 0.000 38.478 38.460 0.030 0.000 1.050 8 Y HN 0.000 nan 8.280 nan 0.000 0.758