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 1uk4_1_K DATA FIRST_RESID 1 DATA SEQUENCE NSTLQ 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 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 1 N C 0.000 175.510 175.510 -0.000 0.000 1.280 1 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 1 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 2 S N 0.208 115.908 115.700 -0.000 0.000 2.437 2 S HA 0.686 5.156 4.470 -0.000 0.000 0.305 2 S C -0.710 173.890 174.600 -0.000 0.000 1.109 2 S CA -0.410 57.790 58.200 -0.000 0.000 1.099 2 S CB 1.150 64.350 63.200 -0.000 0.000 1.004 2 S HN 0.434 8.744 8.310 -0.000 0.000 0.475 3 T N 4.326 118.880 114.554 -0.000 0.000 2.733 3 T HA 0.277 4.627 4.350 -0.000 0.000 0.294 3 T C -0.113 174.587 174.700 -0.000 0.000 0.956 3 T CA -0.446 61.654 62.100 -0.000 0.000 0.987 3 T CB 0.441 69.309 68.868 -0.000 0.000 0.920 3 T HN 0.633 8.873 8.240 -0.000 0.000 0.470 4 L N 5.627 126.850 121.223 -0.000 0.000 2.536 4 L HA 0.208 4.548 4.340 -0.000 0.000 0.282 4 L C 0.423 177.293 176.870 -0.000 0.000 1.147 4 L CA 0.408 55.248 54.840 -0.000 0.000 0.936 4 L CB -0.500 41.559 42.059 -0.000 0.000 1.279 4 L HN 0.610 8.840 8.230 -0.000 0.000 0.461 5 Q N 0.000 119.800 119.800 -0.000 0.000 0.000 5 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 5 Q CA 0.000 55.803 55.803 -0.000 0.000 0.000 5 Q CB 0.000 28.738 28.738 -0.000 0.000 0.000 5 Q HN 0.000 8.270 8.270 -0.000 0.000 0.000