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_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 4.681 4.660 0.035 0.000 0.303 1 W C 0.000 176.557 176.519 0.063 0.000 1.175 1 W CA 0.000 57.373 57.345 0.047 0.000 1.226 1 W CB 0.000 29.493 29.460 0.055 0.000 1.126 2 L N 2.590 124.025 121.223 0.353 0.000 2.281 2 L HA 0.337 4.803 4.340 0.211 0.000 0.285 2 L C -0.424 176.585 176.870 0.232 0.000 1.074 2 L CA -0.284 54.692 54.840 0.228 0.000 0.817 2 L CB 0.309 42.454 42.059 0.143 0.000 1.168 2 L HN -0.083 8.368 8.230 0.368 0.000 0.434 3 F N 0.000 120.009 119.950 0.098 0.000 2.286 3 F HA 0.000 4.575 4.527 0.079 0.000 0.279 3 F CA 0.000 58.044 58.000 0.073 0.000 1.383 3 F CB 0.000 39.039 39.000 0.065 0.000 1.145 3 F HN 0.000 8.510 8.300 0.350 0.000 0.574