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 2wuh_1_D DATA FIRST_RESID 4 DATA SEQUENCE GPXGPXGPXG PRGQXGVXGF XGPXGP 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.900 174.900 0.000 0.000 0.946 4 G CA 0.000 45.100 45.100 0.000 0.000 0.502 14 P HA 0.431 nan 4.420 nan 0.000 0.269 14 P C 0.280 177.581 177.300 0.002 0.000 1.215 14 P CA -0.489 62.612 63.100 0.002 0.000 0.780 14 P CB 0.366 32.067 31.700 0.002 0.000 0.898 15 R N 0.501 121.003 120.500 0.002 0.000 2.643 15 R HA 0.438 4.778 4.340 0.000 0.000 0.270 15 R C 0.553 176.854 176.300 0.003 0.000 1.061 15 R CA -0.527 55.574 56.100 0.002 0.000 1.107 15 R CB -0.130 30.172 30.300 0.002 0.000 0.999 15 R HN 0.524 nan 8.270 nan 0.000 0.460 16 G N 0.573 109.374 108.800 0.003 0.000 2.720 16 G HA2 0.249 4.210 3.960 0.000 0.000 0.237 16 G HA3 0.249 4.210 3.960 0.000 0.000 0.237 16 G C 0.031 174.934 174.900 0.004 0.000 1.239 16 G CA 0.063 45.165 45.100 0.003 0.000 0.847 16 G HN 0.957 nan 8.290 nan 0.000 0.593 29 P HA 0.000 nan 4.420 nan 0.000 0.216 29 P CA 0.000 63.103 63.100 0.004 0.000 0.800 29 P CB 0.000 31.702 31.700 0.004 0.000 0.726