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 1ebk_1_A DATA FIRST_RESID 201 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 201 R HA 0.000 nan 4.340 nan 0.000 0.208 201 R C 0.000 176.318 176.300 0.030 0.000 0.893 201 R CA 0.000 56.113 56.100 0.022 0.000 0.921 201 R CB 0.000 30.312 30.300 0.020 0.000 0.687 205 E N 3.517 123.100 120.200 -1.029 0.000 2.378 205 E HA 0.755 5.106 4.350 0.000 0.000 0.283 205 E C -2.131 173.996 176.600 -0.788 0.000 0.979 205 E CA -0.266 55.619 56.400 -0.859 0.000 0.795 205 E CB 2.034 31.527 29.700 -0.345 0.000 1.221 205 E HN 1.387 nan 8.360 nan 0.000 0.428 206 A N 0.000 122.484 122.820 -0.560 0.000 2.254 206 A HA 0.000 4.320 4.320 0.000 0.000 0.244 206 A CA 0.000 51.870 52.037 -0.279 0.000 0.836 206 A CB 0.000 18.889 19.000 -0.185 0.000 0.831 206 A HN 0.000 nan 8.150 nan 0.000 0.486