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 1qkb_1_B DATA FIRST_RESID 1 DATA SEQUENCE KVK 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 V N 2.123 122.037 119.914 -0.000 0.000 2.614 2 V HA 0.306 4.426 4.120 -0.000 0.000 0.291 2 V C 0.300 176.394 176.094 -0.000 0.000 1.049 2 V CA -0.071 62.229 62.300 -0.000 0.000 1.038 2 V CB 1.051 32.874 31.823 -0.000 0.000 0.980 2 V HN 0.749 8.939 8.190 -0.000 0.000 0.481 3 K N 0.000 120.400 120.400 -0.000 0.000 2.780 3 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 3 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 3 K HN 0.000 8.250 8.250 -0.000 0.000 0.543