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 2psx_1_B DATA FIRST_RESID 2002 DATA SEQUENCE LLR 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 2002 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 2002 L C 0.000 176.870 176.870 -0.000 0.000 1.165 2002 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 2002 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 2003 L N 2.046 123.269 121.223 -0.000 0.000 2.426 2003 L HA 0.398 4.738 4.340 -0.000 0.000 0.271 2003 L C 0.291 177.161 176.870 -0.000 0.000 1.169 2003 L CA -0.067 54.773 54.840 -0.000 0.000 0.836 2003 L CB 0.626 42.685 42.059 -0.000 0.000 1.112 2003 L HN 0.564 8.794 8.230 -0.000 0.000 0.465 2004 R N 0.000 120.500 120.500 -0.000 0.000 2.786 2004 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 2004 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2004 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2004 R HN 0.000 8.270 8.270 -0.000 0.000 0.535