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 3m55_1_B DATA FIRST_RESID 186 DATA SEQUENCE SKSXDRK 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 186 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 186 S C 0.000 174.600 174.600 -0.000 0.000 1.055 186 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 186 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 187 K N 2.011 122.411 120.400 -0.000 0.000 3.165 187 K HA 0.390 4.710 4.320 -0.000 0.000 0.259 187 K C 0.034 176.634 176.600 -0.000 0.000 1.282 187 K CA -0.143 56.144 56.287 -0.000 0.000 1.259 187 K CB -0.102 32.398 32.500 -0.000 0.000 1.546 187 K HN 0.653 8.903 8.250 -0.000 0.000 0.384 191 R N 0.627 121.127 120.500 -0.000 0.000 2.539 191 R HA 0.601 4.941 4.340 -0.000 0.000 0.275 191 R C 0.659 176.959 176.300 -0.000 0.000 1.077 191 R CA -0.039 56.061 56.100 -0.000 0.000 1.097 191 R CB 0.590 30.890 30.300 -0.000 0.000 1.018 191 R HN 0.053 8.323 8.270 -0.000 0.000 0.483 192 K N 0.000 120.400 120.400 -0.000 0.000 2.780 192 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 192 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 192 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 192 K HN 0.000 8.250 8.250 -0.000 0.000 0.543