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 2fo5_1_F DATA FIRST_RESID 300 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 300 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 300 L C 0.000 176.870 176.870 -0.000 0.000 1.165 300 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 300 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 301 L N 0.291 121.514 121.223 -0.000 0.000 2.332 301 L HA 0.726 5.066 4.340 -0.000 0.000 0.269 301 L C -0.329 176.541 176.870 -0.000 0.000 1.016 301 L CA -0.689 54.151 54.840 -0.000 0.000 0.809 301 L CB 1.957 44.016 42.059 -0.000 0.000 1.280 301 L HN 0.554 8.784 8.230 -0.000 0.000 0.447 302 R N 0.000 120.500 120.500 -0.000 0.000 2.786 302 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 302 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 302 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 302 R HN 0.000 8.270 8.270 -0.000 0.000 0.535