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 2vum_1_M DATA FIRST_RESID 1 DATA SEQUENCE NXXXGIG 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 6 I N 1.111 121.681 120.570 -0.000 0.000 2.472 6 I HA 0.586 4.756 4.170 -0.000 0.000 0.290 6 I C 1.030 177.147 176.117 -0.000 0.000 1.016 6 I CA 0.739 62.039 61.300 -0.000 0.000 1.348 6 I CB 1.007 39.007 38.000 -0.000 0.000 1.417 6 I HN 1.435 9.645 8.210 -0.000 0.000 0.521 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