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 3drj_1_B DATA FIRST_RESID 1 DATA SEQUENCE AHAKA 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 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.390 177.584 -0.323 0.000 1.274 1 A CA 0.000 51.825 52.037 -0.353 0.000 0.836 1 A CB 0.000 18.702 19.000 -0.497 0.000 0.831 2 H N 0.485 119.555 119.070 -0.000 0.000 2.502 2 H HA 0.817 5.373 4.556 -0.000 0.000 0.338 2 H C 0.075 175.403 175.328 -0.000 0.000 1.155 2 H CA 0.083 56.131 56.048 -0.000 0.000 1.237 2 H CB 1.646 31.408 29.762 -0.000 0.000 1.534 2 H HN 0.628 nan 8.280 nan 0.000 0.523 3 A N 2.108 125.006 122.820 0.130 0.000 2.498 3 A HA 0.398 4.719 4.320 0.002 0.000 0.298 3 A C -0.523 177.091 177.584 0.051 0.000 1.075 3 A CA -1.047 51.029 52.037 0.065 0.000 0.714 3 A CB 1.403 20.428 19.000 0.041 0.000 1.299 3 A HN 0.513 nan 8.150 nan 0.000 0.407 4 K N 0.705 121.125 120.400 0.034 0.000 2.484 4 K HA 0.471 4.792 4.320 0.002 0.000 0.280 4 K C 0.181 176.792 176.600 0.018 0.000 1.013 4 K CA 0.978 57.279 56.287 0.023 0.000 1.029 4 K CB 0.297 32.807 32.500 0.016 0.000 0.902 4 K HN 1.568 nan 8.250 nan 0.000 0.481 5 A N 0.000 122.828 122.820 0.013 0.000 0.000 5 A HA 0.000 4.321 4.320 0.002 0.000 0.000 5 A CA 0.000 52.043 52.037 0.010 0.000 0.000 5 A CB 0.000 19.008 19.000 0.013 0.000 0.000 5 A HN 0.000 nan 8.150 nan 0.000 0.000