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 2pie_1_F DATA FIRST_RESID 1 DATA SEQUENCE ELKXERY 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.605 176.600 0.008 0.000 1.382 1 E CA 0.000 56.404 56.400 0.007 0.000 0.976 1 E CB 0.000 29.704 29.700 0.007 0.000 0.812 2 L N 1.959 123.188 121.223 0.011 0.000 2.325 2 L HA 0.388 4.730 4.340 0.003 0.000 0.279 2 L C 0.430 177.308 176.870 0.013 0.000 1.054 2 L CA -0.254 54.593 54.840 0.012 0.000 0.804 2 L CB 0.819 42.888 42.059 0.017 0.000 1.200 2 L HN 0.457 nan 8.230 nan 0.000 0.436 6 R N 1.989 122.286 120.500 -0.340 0.000 2.340 6 R HA 0.469 4.811 4.340 0.003 0.000 0.300 6 R C -0.895 175.113 176.300 -0.487 0.000 1.069 6 R CA 0.119 56.065 56.100 -0.256 0.000 0.984 6 R CB 0.420 30.634 30.300 -0.144 0.000 1.003 6 R HN 0.438 nan 8.270 nan 0.000 0.459 7 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 7 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 7 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 7 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 7 Y HN 0.000 nan 8.280 nan 0.000 0.758