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_T 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 -1.297 118.617 119.914 -0.000 0.000 2.610 2 V HA 0.637 4.757 4.120 -0.000 0.000 0.298 2 V C -0.402 175.692 176.094 -0.000 0.000 1.067 2 V CA -0.988 61.312 62.300 -0.000 0.000 0.894 2 V CB 1.204 33.027 31.823 -0.000 0.000 1.015 2 V HN 0.606 8.796 8.190 -0.000 0.000 0.432 3 L N 2.852 124.075 121.223 -0.000 0.000 2.309 3 L HA 1.142 5.482 4.340 -0.000 0.000 0.282 3 L C 0.241 177.111 176.870 -0.000 0.000 1.036 3 L CA -0.261 54.579 54.840 -0.000 0.000 0.806 3 L CB 1.419 43.478 42.059 -0.000 0.000 1.220 3 L HN 0.884 9.114 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