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 1b40_1_B DATA FIRST_RESID 1 DATA SEQUENCE KFK 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 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.554 176.600 -0.077 0.000 0.988 1 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 1 K CB 0.000 32.527 32.500 0.045 0.000 1.064 2 F N 1.965 121.915 119.950 -0.000 0.000 2.495 2 F HA 0.342 4.869 4.527 -0.000 0.000 0.365 2 F C 0.992 176.792 175.800 -0.000 0.000 1.090 2 F CA 0.389 58.389 58.000 -0.000 0.000 1.235 2 F CB 0.902 39.902 39.000 -0.000 0.000 1.119 2 F HN 0.413 nan 8.300 nan 0.000 0.562 3 K N 0.000 120.481 120.400 0.134 0.000 2.780 3 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 3 K CA 0.000 56.339 56.287 0.086 0.000 0.838 3 K CB 0.000 32.523 32.500 0.038 0.000 1.064 3 K HN 0.000 nan 8.250 nan 0.000 0.543