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 1pop_1_B DATA FIRST_RESID 301 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 301 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 301 L C 0.000 176.870 176.870 -0.000 0.000 1.165 301 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 301 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 302 L N 2.413 123.636 121.223 -0.000 0.000 2.325 302 L HA 0.611 4.951 4.340 -0.000 0.000 0.278 302 L C 0.583 177.453 176.870 -0.000 0.000 1.023 302 L CA -0.292 54.548 54.840 -0.000 0.000 0.811 302 L CB 0.166 42.225 42.059 -0.000 0.000 1.249 302 L HN 0.325 8.555 8.230 -0.000 0.000 0.431 303 R N 0.000 120.500 120.500 -0.000 0.000 2.786 303 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 303 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 303 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 303 R HN 0.000 8.270 8.270 -0.000 0.000 0.535