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_D 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 4.622 4.660 -0.063 0.000 0.303 1 W C 0.000 176.449 176.519 -0.117 0.000 1.175 1 W CA 0.000 57.309 57.345 -0.060 0.000 1.226 1 W CB 0.000 29.445 29.460 -0.025 0.000 1.126 2 L N 1.977 123.253 121.223 0.088 0.000 2.395 2 L HA 0.354 4.510 4.340 -0.305 0.000 0.269 2 L C -0.376 176.384 176.870 -0.184 0.000 1.133 2 L CA 0.008 54.664 54.840 -0.306 0.000 0.812 2 L CB 0.039 41.681 42.059 -0.694 0.000 1.125 2 L HN -0.125 8.191 8.230 0.143 0.000 0.452 3 F N 0.000 120.003 119.950 0.089 0.000 2.286 3 F HA 0.000 4.558 4.527 0.051 0.000 0.279 3 F CA 0.000 58.038 58.000 0.064 0.000 1.383 3 F CB 0.000 39.026 39.000 0.043 0.000 1.145 3 F HN 0.000 8.123 8.300 -0.295 0.000 0.574