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 3hdb_1_L DATA FIRST_RESID 1 DATA SEQUENCE KNL 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 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1 K C 0.000 176.600 176.600 -0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 2 N N 1.868 120.568 118.700 -0.000 0.000 2.453 2 N HA 0.728 5.468 4.740 -0.000 0.000 0.290 2 N C -0.726 174.784 175.510 -0.000 0.000 1.250 2 N CA -0.608 52.442 53.050 -0.000 0.000 0.815 2 N CB 1.266 39.754 38.487 -0.000 0.000 1.381 2 N HN 0.318 8.698 8.380 -0.000 0.000 0.510 3 L N 0.000 121.223 121.223 -0.000 0.000 2.949 3 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 3 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 3 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 3 L HN 0.000 8.230 8.230 -0.000 0.000 0.502