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 3g1b_1_C DATA FIRST_RESID 1 DATA SEQUENCE WLF 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 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 1 W C 0.000 176.519 176.519 -0.000 0.000 1.175 1 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 1 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 2 L N -0.330 121.076 121.223 0.305 0.000 2.309 2 L HA 0.937 5.354 4.340 0.128 0.000 0.261 2 L C 0.202 177.147 176.870 0.124 0.000 1.021 2 L CA -0.639 54.295 54.840 0.156 0.000 0.823 2 L CB 0.247 42.371 42.059 0.108 0.000 1.366 2 L HN 1.850 10.283 8.230 0.339 0.000 0.423 3 F N 0.000 119.998 119.950 0.080 0.000 2.286 3 F HA 0.000 4.554 4.527 0.045 0.000 0.279 3 F CA 0.000 58.034 58.000 0.057 0.000 1.383 3 F CB 0.000 39.023 39.000 0.039 0.000 1.145 3 F HN 0.000 8.342 8.300 0.070 0.000 0.574