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 1gyb_1_F DATA FIRST_RESID 43 DATA SEQUENCE FSF 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 43 F HA 0.000 nan 4.527 nan 0.000 0.279 43 F C 0.000 175.803 175.800 0.004 0.000 0.967 43 F CA 0.000 58.005 58.000 0.009 0.000 1.383 43 F CB 0.000 39.018 39.000 0.030 0.000 1.145 44 S N -0.527 115.276 115.700 0.173 0.000 2.593 44 S HA 0.408 4.879 4.470 0.001 0.000 0.217 44 S C -0.086 174.586 174.600 0.121 0.000 0.966 44 S CA 0.223 58.441 58.200 0.030 0.000 0.914 44 S CB -0.414 62.701 63.200 -0.142 0.000 0.776 44 S HN 0.354 nan 8.310 nan 0.000 0.523 45 F N 0.000 120.031 119.950 0.135 0.000 2.286 45 F HA 0.000 4.528 4.527 0.001 0.000 0.279 45 F CA 0.000 58.037 58.000 0.061 0.000 1.383 45 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 45 F HN 0.000 nan 8.300 nan 0.000 0.574