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 2pq2_1_B DATA FIRST_RESID 1 DATA SEQUENCE GALAG 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 A N -1.999 120.821 122.820 -0.000 0.000 2.957 2 A HA 0.483 4.803 4.320 -0.000 0.000 0.114 2 A C 1.384 178.968 177.584 -0.000 0.000 1.422 2 A CA 0.984 53.021 52.037 -0.000 0.000 2.055 2 A CB -0.859 18.141 19.000 -0.000 0.000 2.028 2 A HN 1.344 9.494 8.150 -0.000 0.000 0.884 3 L N -0.027 121.196 121.223 -0.000 0.000 2.253 3 L HA 0.533 4.873 4.340 -0.000 0.000 0.205 3 L C 1.098 177.968 176.870 -0.000 0.000 1.078 3 L CA 1.351 56.191 54.840 -0.000 0.000 0.805 3 L CB 0.320 42.379 42.059 -0.000 0.000 0.963 3 L HN 1.531 9.761 8.230 -0.000 0.000 0.459 4 A N 0.771 123.591 122.820 -0.000 0.000 1.815 4 A HA 0.110 4.430 4.320 -0.000 0.000 0.239 4 A C 0.866 178.450 177.584 -0.000 0.000 1.327 4 A CA 0.521 52.558 52.037 -0.000 0.000 0.710 4 A CB -2.201 16.799 19.000 -0.000 0.000 1.192 4 A HN 1.218 9.368 8.150 -0.000 0.000 0.255 5 G N 0.000 108.800 108.800 -0.000 0.000 0.000 5 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 5 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 5 G HN 0.000 8.290 8.290 -0.000 0.000 0.000