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 1jrs_1_B DATA FIRST_RESID 1 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 1 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1 L C 0.000 176.870 176.870 -0.000 0.000 1.165 1 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 1 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 2 L N 2.122 123.345 121.223 -0.000 0.000 2.490 2 L HA -0.016 4.324 4.340 -0.000 0.000 0.274 2 L C 0.999 177.869 176.870 -0.000 0.000 1.201 2 L CA 1.160 55.999 54.840 -0.000 0.000 0.869 2 L CB -0.500 41.559 42.059 -0.000 0.000 1.123 2 L HN -0.382 7.848 8.230 -0.000 0.000 0.484 3 R N 0.000 120.500 120.500 -0.000 0.000 2.786 3 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 3 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 3 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 3 R HN 0.000 8.270 8.270 -0.000 0.000 0.535