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 2do2_1_P DATA FIRST_RESID 1 DATA SEQUENCE ALASK 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 L N 0.597 121.820 121.223 -0.000 0.000 2.318 2 L HA -0.355 3.985 4.340 -0.000 0.000 0.227 2 L C 2.410 179.280 176.870 -0.000 0.000 1.110 2 L CA 2.835 57.675 54.840 -0.000 0.000 0.840 2 L CB -1.458 40.601 42.059 -0.000 0.000 0.913 2 L HN 0.849 9.079 8.230 -0.000 0.000 0.451 3 A N -1.613 121.207 122.820 -0.000 0.000 2.291 3 A HA 0.250 4.570 4.320 -0.000 0.000 0.220 3 A C 1.108 178.692 177.584 -0.000 0.000 1.262 3 A CA 0.709 52.746 52.037 -0.000 0.000 0.867 3 A CB -0.276 18.724 19.000 -0.000 0.000 0.888 3 A HN 0.603 8.753 8.150 -0.000 0.000 0.487 4 S N -1.599 114.101 115.700 -0.000 0.000 2.998 4 S HA 0.591 5.061 4.470 -0.000 0.000 0.321 4 S C -0.060 174.540 174.600 -0.000 0.000 1.171 4 S CA -0.773 57.427 58.200 -0.000 0.000 0.882 4 S CB 0.484 63.684 63.200 -0.000 0.000 1.301 4 S HN 0.212 8.522 8.310 -0.000 0.000 0.629 5 K N 0.000 120.400 120.400 -0.000 0.000 0.000 5 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 5 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 5 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 5 K HN 0.000 8.250 8.250 -0.000 0.000 0.000