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 1dkx_1_B DATA FIRST_RESID 1 DATA SEQUENCE NRLLLTG 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 R N 1.388 121.888 120.500 -0.000 0.000 2.514 2 R HA 0.667 5.007 4.340 -0.000 0.000 0.301 2 R C -1.041 175.259 176.300 -0.000 0.000 0.962 2 R CA -0.495 55.605 56.100 -0.000 0.000 0.882 2 R CB 0.911 31.211 30.300 -0.000 0.000 1.143 2 R HN 0.524 8.794 8.270 -0.000 0.000 0.452 3 L N 4.317 125.540 121.223 -0.000 0.000 2.334 3 L HA 0.625 4.965 4.340 -0.000 0.000 0.272 3 L C -0.427 176.443 176.870 -0.000 0.000 1.020 3 L CA -1.051 53.789 54.840 -0.000 0.000 0.812 3 L CB 1.280 43.339 42.059 -0.000 0.000 1.264 3 L HN 0.347 8.577 8.230 -0.000 0.000 0.439 4 L N 2.030 123.253 121.223 -0.000 0.000 2.341 4 L HA 0.604 4.944 4.340 -0.000 0.000 0.267 4 L C -0.487 176.383 176.870 -0.000 0.000 1.009 4 L CA -0.682 54.158 54.840 -0.000 0.000 0.819 4 L CB 2.209 44.268 42.059 -0.000 0.000 1.323 4 L HN 0.407 8.637 8.230 -0.000 0.000 0.425 5 L N 0.138 121.361 121.223 -0.000 0.000 2.365 5 L HA 0.545 4.885 4.340 -0.000 0.000 0.267 5 L C -0.105 176.765 176.870 -0.000 0.000 1.033 5 L CA -0.714 54.126 54.840 -0.000 0.000 0.802 5 L CB 1.604 43.663 42.059 -0.000 0.000 1.267 5 L HN 0.541 8.771 8.230 -0.000 0.000 0.457 6 T N 0.452 115.006 114.554 -0.000 0.000 2.738 6 T HA 0.482 4.832 4.350 -0.000 0.000 0.298 6 T C 0.304 175.004 174.700 -0.000 0.000 0.962 6 T CA -0.560 61.540 62.100 -0.000 0.000 0.972 6 T CB 1.152 70.020 68.868 -0.000 0.000 0.928 6 T HN 0.759 8.999 8.240 -0.000 0.000 0.474 7 G N 0.000 108.800 108.800 -0.000 0.000 5.446 7 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 7 G HN 0.000 8.290 8.290 -0.000 0.000 0.925