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 2g2l_1_C DATA FIRST_RESID 15 DATA SEQUENCE ATGL 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 15 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 15 A C 0.000 177.584 177.584 -0.000 0.000 1.274 15 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 15 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 16 T N 1.384 115.938 114.554 -0.000 0.000 2.949 16 T HA 0.596 4.946 4.350 -0.000 0.000 0.300 16 T C 0.343 175.043 174.700 -0.000 0.000 0.988 16 T CA 0.152 62.252 62.100 -0.000 0.000 0.993 16 T CB 1.507 70.376 68.868 -0.000 0.000 0.984 16 T HN 1.580 9.820 8.240 -0.000 0.000 0.442 17 G N 3.067 111.867 108.800 -0.000 0.000 2.340 17 G HA2 0.531 4.491 3.960 -0.000 0.000 0.245 17 G HA3 0.531 4.491 3.960 -0.000 0.000 0.245 17 G C -0.478 174.422 174.900 -0.000 0.000 1.294 17 G CA -0.026 45.074 45.100 -0.000 0.000 0.896 17 G HN 0.647 8.937 8.290 -0.000 0.000 0.522 18 L N 0.000 121.223 121.223 -0.000 0.000 2.949 18 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 18 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 18 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 18 L HN 0.000 8.230 8.230 -0.000 0.000 0.502