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_H 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 0.000 175.752 175.800 -0.080 0.000 0.967 43 F CA 0.000 57.971 58.000 -0.048 0.000 1.383 43 F CB 0.000 38.967 39.000 -0.055 0.000 1.145 44 S N 0.376 116.117 115.700 0.069 0.000 2.664 44 S HA 0.551 5.023 4.470 0.004 0.000 0.245 44 S C -0.699 173.827 174.600 -0.122 0.000 1.019 44 S CA -0.241 57.890 58.200 -0.115 0.000 0.996 44 S CB -0.502 62.539 63.200 -0.264 0.000 0.878 44 S HN 0.357 nan 8.310 nan 0.000 0.493 45 F N 0.000 120.027 119.950 0.128 0.000 2.286 45 F HA 0.000 4.529 4.527 0.003 0.000 0.279 45 F CA 0.000 58.049 58.000 0.082 0.000 1.383 45 F CB 0.000 39.029 39.000 0.047 0.000 1.145 45 F HN 0.000 nan 8.300 nan 0.000 0.574