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 2hal_1_I DATA FIRST_RESID 2 DATA SEQUENCE LFF 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.672 176.870 -0.330 0.000 1.165 2 L CA 0.000 54.749 54.840 -0.151 0.000 0.813 2 L CB 0.000 42.012 42.059 -0.079 0.000 0.961 3 F N 2.088 122.073 119.950 0.059 0.000 2.577 3 F HA 0.578 5.104 4.527 -0.000 0.000 0.318 3 F C 0.489 176.362 175.800 0.122 0.000 1.065 3 F CA -0.669 57.404 58.000 0.122 0.000 0.929 3 F CB 1.697 40.744 39.000 0.079 0.000 1.237 3 F HN 0.349 nan 8.300 nan 0.000 0.468 4 F N 0.000 120.066 119.950 0.194 0.000 2.286 4 F HA 0.000 4.527 4.527 0.001 0.000 0.279 4 F CA 0.000 58.068 58.000 0.113 0.000 1.383 4 F CB 0.000 39.052 39.000 0.086 0.000 1.145 4 F HN 0.000 nan 8.300 nan 0.000 0.574