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 1daz_1_B DATA FIRST_RESID 601 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 601 R HA 0.000 nan 4.340 nan 0.000 0.208 601 R C 0.000 176.316 176.300 0.026 0.000 0.893 601 R CA 0.000 56.111 56.100 0.019 0.000 0.921 601 R CB 0.000 30.309 30.300 0.015 0.000 0.687 605 E N 4.228 123.807 120.200 -1.036 0.000 2.308 605 E HA 0.827 5.177 4.350 0.000 0.000 0.275 605 E C -1.932 174.151 176.600 -0.862 0.000 0.890 605 E CA -0.438 55.457 56.400 -0.842 0.000 0.754 605 E CB 2.157 31.648 29.700 -0.350 0.000 1.207 605 E HN 1.275 nan 8.360 nan 0.000 0.426 606 A N 0.000 122.457 122.820 -0.605 0.000 2.254 606 A HA 0.000 4.320 4.320 0.000 0.000 0.244 606 A CA 0.000 51.861 52.037 -0.294 0.000 0.836 606 A CB 0.000 18.900 19.000 -0.167 0.000 0.831 606 A HN 0.000 nan 8.150 nan 0.000 0.486