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 1k1u_1_C DATA FIRST_RESID 301 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 301 R HA 0.000 nan 4.340 nan 0.000 0.208 301 R C 0.000 176.316 176.300 0.027 0.000 0.893 301 R CA 0.000 56.112 56.100 0.019 0.000 0.921 301 R CB 0.000 30.310 30.300 0.017 0.000 0.687 305 E N 4.133 123.743 120.200 -0.984 0.000 2.408 305 E HA 0.885 5.233 4.350 -0.002 0.000 0.275 305 E C -1.861 174.164 176.600 -0.960 0.000 0.935 305 E CA -0.537 55.366 56.400 -0.827 0.000 0.775 305 E CB 2.455 31.948 29.700 -0.345 0.000 1.277 305 E HN 1.321 nan 8.360 nan 0.000 0.455 306 A N 0.000 122.484 122.820 -0.560 0.000 2.254 306 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 306 A CA 0.000 51.865 52.037 -0.287 0.000 0.836 306 A CB 0.000 18.883 19.000 -0.195 0.000 0.831 306 A HN 0.000 nan 8.150 nan 0.000 0.486