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 1xqh_1_F DATA FIRST_RESID 369 DATA SEQUENCE LKSXKG 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 369 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 369 L C 0.000 176.870 176.870 -0.000 0.000 1.165 369 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 369 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 370 K N 2.151 122.551 120.400 -0.000 0.000 3.129 370 K HA 0.326 4.646 4.320 -0.000 0.000 0.241 370 K C -0.053 176.547 176.600 -0.000 0.000 1.239 370 K CA 0.104 56.392 56.287 -0.000 0.000 1.239 370 K CB 0.559 33.059 32.500 -0.000 0.000 1.347 370 K HN 0.352 8.602 8.250 -0.000 0.000 0.435 374 G N 0.000 108.800 108.800 -0.000 0.000 5.446 374 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 374 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 374 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 374 G HN 0.000 8.290 8.290 -0.000 0.000 0.925