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_X 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 1.682 121.596 119.914 -0.000 0.000 2.872 2 V HA 0.300 4.420 4.120 -0.000 0.000 0.307 2 V C 0.707 176.801 176.094 -0.000 0.000 1.072 2 V CA -0.352 61.948 62.300 -0.000 0.000 1.148 2 V CB 0.480 32.303 31.823 -0.000 0.000 0.954 2 V HN 0.077 8.267 8.190 -0.000 0.000 0.490 3 L N 4.256 125.479 121.223 -0.000 0.000 2.276 3 L HA 0.667 5.007 4.340 -0.000 0.000 0.286 3 L C 1.037 177.907 176.870 -0.000 0.000 1.061 3 L CA 0.160 55.000 54.840 -0.000 0.000 0.807 3 L CB 0.753 42.812 42.059 -0.000 0.000 1.177 3 L HN 0.952 9.182 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