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 3dnj_1_C DATA FIRST_RESID 1 DATA SEQUENCE YLF 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 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 1 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 1 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 1 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 2 L N 1.676 123.013 121.223 0.191 0.000 2.292 2 L HA 0.419 4.806 4.340 0.078 0.000 0.284 2 L C -0.477 176.436 176.870 0.071 0.000 1.065 2 L CA 0.081 54.978 54.840 0.095 0.000 0.806 2 L CB 0.010 42.109 42.059 0.066 0.000 1.175 2 L HN 0.066 8.422 8.230 0.210 0.000 0.431 3 F N 0.000 119.981 119.950 0.052 0.000 2.286 3 F HA 0.000 4.549 4.527 0.036 0.000 0.279 3 F CA 0.000 58.022 58.000 0.036 0.000 1.383 3 F CB 0.000 39.021 39.000 0.034 0.000 1.145 3 F HN 0.000 8.329 8.300 0.048 0.000 0.574