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 3gv4_1_H DATA FIRST_RESID 73 DATA SEQUENCE LRGG 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 73 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 73 L C 0.000 176.870 176.870 -0.000 0.000 1.165 73 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 73 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 74 R N 2.261 122.761 120.500 -0.000 0.000 2.442 74 R HA 0.675 5.015 4.340 -0.000 0.000 0.291 74 R C 0.779 177.079 176.300 -0.000 0.000 1.069 74 R CA 0.592 56.692 56.100 -0.000 0.000 1.022 74 R CB 0.667 30.967 30.300 -0.000 0.000 0.976 74 R HN 0.409 8.679 8.270 -0.000 0.000 0.443 75 G N 0.186 108.986 108.800 -0.000 0.000 2.562 75 G HA2 0.472 4.432 3.960 -0.000 0.000 0.275 75 G HA3 0.472 4.432 3.960 -0.000 0.000 0.275 75 G C 0.123 175.023 174.900 -0.000 0.000 1.196 75 G CA 0.221 45.321 45.100 -0.000 0.000 0.908 75 G HN 0.743 9.033 8.290 -0.000 0.000 0.524 76 G N 0.000 108.800 108.800 -0.000 0.000 5.446 76 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 76 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 76 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 76 G HN 0.000 8.290 8.290 -0.000 0.000 0.925