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 2zl2_1_W DATA FIRST_RESID 1 DATA SEQUENCE NVLG 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 V N 1.633 121.547 119.914 -0.000 0.000 2.407 2 V HA 0.456 4.576 4.120 -0.000 0.000 0.291 2 V C -0.897 175.197 176.094 -0.000 0.000 1.018 2 V CA -0.552 61.748 62.300 -0.000 0.000 0.842 2 V CB 1.025 32.848 31.823 -0.000 0.000 0.996 2 V HN 0.366 8.556 8.190 -0.000 0.000 0.426 3 L N 4.906 126.129 121.223 -0.000 0.000 2.260 3 L HA 0.681 5.021 4.340 -0.000 0.000 0.289 3 L C 1.032 177.902 176.870 -0.000 0.000 1.057 3 L CA 0.744 55.584 54.840 -0.000 0.000 0.811 3 L CB 1.041 43.100 42.059 -0.000 0.000 1.184 3 L HN 0.774 9.004 8.230 -0.000 0.000 0.429 4 G N 0.000 108.800 108.800 -0.000 0.000 5.446 4 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 4 G HN 0.000 8.290 8.290 -0.000 0.000 0.925