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 3cbm_1_B DATA FIRST_RESID 298 DATA SEQUENCE IKRSXKN 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 298 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 298 I C 0.000 176.117 176.117 -0.000 0.000 1.063 298 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 298 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 299 K N 3.440 123.840 120.400 -0.000 0.000 2.315 299 K HA 0.250 4.570 4.320 -0.000 0.000 0.291 299 K C 0.045 176.645 176.600 -0.000 0.000 1.074 299 K CA -0.153 56.134 56.287 -0.000 0.000 0.936 299 K CB 0.326 32.826 32.500 -0.000 0.000 1.049 299 K HN 0.152 8.402 8.250 -0.000 0.000 0.471 300 R N 2.691 123.191 120.500 -0.000 0.000 3.863 300 R HA 0.096 4.436 4.340 -0.000 0.000 0.304 300 R C -0.541 175.759 176.300 -0.000 0.000 1.485 300 R CA -0.280 55.820 56.100 -0.000 0.000 1.355 300 R CB 0.230 30.530 30.300 -0.000 0.000 1.457 300 R HN 0.645 8.915 8.270 -0.000 0.000 0.669 304 N N 0.000 118.700 118.700 -0.000 0.000 1.763 304 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 304 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 304 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 304 N HN 0.000 8.380 8.380 -0.000 0.000 0.667