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 1p13_1_C DATA FIRST_RESID 1 DATA SEQUENCE CDXANFK 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.994 174.990 0.007 0.000 1.270 1 C CA 0.000 59.021 59.018 0.005 0.000 1.963 1 C CB 0.000 27.743 27.740 0.006 0.000 2.134 5 N N -0.720 118.039 118.700 0.098 0.000 2.591 5 N HA 0.828 5.568 4.740 -0.000 0.000 0.263 5 N C -1.541 174.075 175.510 0.176 0.000 1.308 5 N CA -0.036 53.047 53.050 0.053 0.000 0.837 5 N CB 2.369 40.841 38.487 -0.024 0.000 1.548 5 N HN 0.900 nan 8.380 nan 0.000 0.493 6 F N -1.290 118.660 119.950 -0.000 0.000 2.645 6 F HA 0.611 5.138 4.527 -0.000 0.000 0.310 6 F C -0.081 175.719 175.800 -0.000 0.000 1.102 6 F CA -1.023 56.977 58.000 -0.000 0.000 0.952 6 F CB 1.001 40.001 39.000 -0.000 0.000 1.326 6 F HN 0.064 nan 8.300 nan 0.000 0.456 7 K N 0.000 120.524 120.400 0.206 0.000 2.780 7 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 7 K CA 0.000 56.344 56.287 0.096 0.000 0.838 7 K CB 0.000 32.556 32.500 0.093 0.000 1.064 7 K HN 0.000 nan 8.250 nan 0.000 0.543