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_O 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 1.537 121.451 119.914 -0.000 0.000 2.483 2 V HA 0.611 4.731 4.120 -0.000 0.000 0.297 2 V C -0.115 175.979 176.094 -0.000 0.000 1.027 2 V CA -0.611 61.689 62.300 -0.000 0.000 0.855 2 V CB 1.388 33.211 31.823 -0.000 0.000 0.995 2 V HN 0.416 8.606 8.190 -0.000 0.000 0.424 3 L N 3.401 124.624 121.223 -0.000 0.000 2.256 3 L HA 1.091 5.431 4.340 -0.000 0.000 0.261 3 L C 0.629 177.499 176.870 -0.000 0.000 1.022 3 L CA -0.626 54.214 54.840 -0.000 0.000 0.828 3 L CB 2.002 44.061 42.059 -0.000 0.000 1.374 3 L HN 0.915 9.145 8.230 -0.000 0.000 0.436 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