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 3gq1_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 4.677 4.660 0.029 0.000 0.303 1 W C 0.000 176.550 176.519 0.052 0.000 1.175 1 W CA 0.000 57.365 57.345 0.033 0.000 1.226 1 W CB 0.000 29.471 29.460 0.019 0.000 1.126 2 L N 2.731 124.158 121.223 0.340 0.000 2.540 2 L HA -0.001 4.466 4.340 0.212 0.000 0.276 2 L C 0.306 177.299 176.870 0.204 0.000 1.212 2 L CA -0.212 54.759 54.840 0.219 0.000 0.893 2 L CB -0.022 42.127 42.059 0.150 0.000 1.138 2 L HN -0.369 8.080 8.230 0.366 0.000 0.491 3 F N 0.000 119.994 119.950 0.073 0.000 2.286 3 F HA 0.000 4.560 4.527 0.055 0.000 0.279 3 F CA 0.000 58.031 58.000 0.052 0.000 1.383 3 F CB 0.000 39.020 39.000 0.033 0.000 1.145 3 F HN 0.000 8.508 8.300 0.347 0.000 0.574