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 1tj9_1_B DATA FIRST_RESID 1 DATA SEQUENCE VARS 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 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 A N 6.087 128.907 122.820 -0.000 0.000 2.437 2 A HA 1.035 5.355 4.320 -0.000 0.000 0.288 2 A C -0.623 176.961 177.584 -0.000 0.000 1.201 2 A CA -1.081 50.956 52.037 -0.000 0.000 0.795 2 A CB 1.887 20.887 19.000 -0.000 0.000 1.359 2 A HN 0.952 9.102 8.150 -0.000 0.000 0.435 3 R N -0.018 120.482 120.500 -0.000 0.000 2.346 3 R HA 0.654 4.994 4.340 -0.000 0.000 0.311 3 R C -0.499 175.801 176.300 -0.000 0.000 0.983 3 R CA 0.565 56.665 56.100 -0.000 0.000 0.880 3 R CB 1.395 31.695 30.300 -0.000 0.000 1.100 3 R HN 0.959 9.229 8.270 -0.000 0.000 0.453 4 S N 0.000 115.700 115.700 -0.000 0.000 2.498 4 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 4 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 4 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 4 S HN 0.000 8.310 8.310 -0.000 0.000 0.517