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 1fff_1_A DATA FIRST_RESID 401 DATA SEQUENCE RVXFEA 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 401 R HA 0.000 nan 4.340 nan 0.000 0.208 401 R C 0.000 176.317 176.300 0.029 0.000 0.893 401 R CA 0.000 56.112 56.100 0.021 0.000 0.921 401 R CB 0.000 30.310 30.300 0.016 0.000 0.687 405 E N 4.088 123.707 120.200 -0.968 0.000 2.343 405 E HA 0.830 5.180 4.350 0.000 0.000 0.278 405 E C -1.993 174.124 176.600 -0.804 0.000 0.910 405 E CA -0.427 55.479 56.400 -0.823 0.000 0.757 405 E CB 2.240 31.737 29.700 -0.338 0.000 1.218 405 E HN 1.300 nan 8.360 nan 0.000 0.435 406 A N 0.000 122.476 122.820 -0.573 0.000 2.254 406 A HA 0.000 4.320 4.320 0.000 0.000 0.244 406 A CA 0.000 51.870 52.037 -0.277 0.000 0.836 406 A CB 0.000 18.902 19.000 -0.163 0.000 0.831 406 A HN 0.000 nan 8.150 nan 0.000 0.486