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 2h6m_1_I DATA FIRST_RESID 1 DATA SEQUENCE GLAA 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 L N 0.606 121.829 121.223 -0.000 0.000 2.326 2 L HA 0.658 4.998 4.340 -0.000 0.000 0.278 2 L C 0.689 177.559 176.870 -0.000 0.000 1.092 2 L CA -0.556 54.284 54.840 -0.000 0.000 0.810 2 L CB 1.469 43.528 42.059 -0.000 0.000 1.153 2 L HN 0.771 9.001 8.230 -0.000 0.000 0.439 3 A N 2.483 125.303 122.820 -0.000 0.000 2.365 3 A HA 0.827 5.147 4.320 -0.000 0.000 0.318 3 A C 0.066 177.650 177.584 -0.000 0.000 1.091 3 A CA -0.420 51.617 52.037 -0.000 0.000 0.763 3 A CB 1.386 20.386 19.000 -0.000 0.000 1.248 3 A HN 0.803 8.953 8.150 -0.000 0.000 0.442 4 A N 0.000 122.820 122.820 -0.000 0.000 2.254 4 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 4 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 4 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 4 A HN 0.000 8.150 8.150 -0.000 0.000 0.486