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 3lw1_1_P DATA FIRST_RESID 385 DATA SEQUENCE FKXEGPD 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 385 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 385 F C 0.000 175.800 175.800 -0.000 0.000 0.967 385 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 385 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 389 G N 3.216 112.023 108.800 0.013 0.000 2.725 389 G HA2 -0.133 3.827 3.960 0.000 0.000 0.220 389 G HA3 -0.133 3.827 3.960 0.000 0.000 0.220 389 G C -2.255 172.651 174.900 0.010 0.000 1.357 389 G CA -0.235 44.871 45.100 0.010 0.000 0.866 389 G HN 0.579 nan 8.290 nan 0.000 0.548 390 P HA 0.525 nan 4.420 nan 0.000 0.277 390 P C -0.736 176.568 177.300 0.007 0.000 1.271 390 P CA -0.374 62.730 63.100 0.007 0.000 0.795 390 P CB 0.762 32.465 31.700 0.005 0.000 1.101 391 D N 0.000 120.403 120.400 0.005 0.000 6.856 391 D HA 0.000 4.640 4.640 0.000 0.000 0.175 391 D CA 0.000 54.002 54.000 0.003 0.000 0.868 391 D CB 0.000 40.800 40.800 0.001 0.000 0.688 391 D HN 0.000 nan 8.370 nan 0.000 0.683