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 3nik_1_X DATA FIRST_RESID 1 DATA SEQUENCE REAA 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 1 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 E N 0.844 121.044 120.200 -0.000 0.000 2.287 2 E HA 0.622 4.972 4.350 -0.000 0.000 0.274 2 E C -1.770 174.830 176.600 -0.000 0.000 0.896 2 E CA -0.381 56.019 56.400 -0.000 0.000 0.788 2 E CB 2.145 31.845 29.700 -0.000 0.000 1.244 2 E HN 0.666 9.026 8.360 -0.000 0.000 0.408 3 A N 3.421 126.241 122.820 -0.000 0.000 2.605 3 A HA 0.706 5.026 4.320 -0.000 0.000 0.293 3 A C 0.076 177.660 177.584 -0.000 0.000 1.216 3 A CA 0.017 52.054 52.037 -0.000 0.000 0.742 3 A CB 0.645 19.645 19.000 -0.000 0.000 1.170 3 A HN 0.632 8.782 8.150 -0.000 0.000 0.443 4 A N 0.000 122.820 122.820 -0.000 0.000 2.254 4 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 4 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 4 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 4 A HN 0.000 8.150 8.150 -0.000 0.000 0.486