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 3dpp_1_D DATA FIRST_RESID 0 DATA SEQUENCE KLYXLPRPT 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.640 176.600 0.067 0.000 0.988 0 K CA 0.000 56.310 56.287 0.039 0.000 0.838 0 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 1 L N 2.549 123.757 121.223 -0.025 0.000 2.276 1 L HA 0.718 5.058 4.340 0.000 0.000 0.286 1 L C -0.776 176.034 176.870 -0.099 0.000 1.024 1 L CA -0.712 54.122 54.840 -0.009 0.000 0.826 1 L CB 0.367 42.409 42.059 -0.027 0.000 1.211 1 L HN 0.640 nan 8.230 nan 0.000 0.422 5 P HA 0.534 nan 4.420 nan 0.000 0.287 5 P C -0.905 176.403 177.300 0.014 0.000 1.296 5 P CA -0.810 62.301 63.100 0.019 0.000 0.811 5 P CB 0.885 32.595 31.700 0.018 0.000 1.211 6 R N 0.024 120.531 120.500 0.011 0.000 2.694 6 R HA 0.322 4.662 4.340 0.000 0.000 0.268 6 R C -1.677 174.627 176.300 0.007 0.000 1.061 6 R CA -0.842 55.263 56.100 0.008 0.000 1.133 6 R CB -0.635 29.670 30.300 0.007 0.000 1.020 6 R HN 0.457 nan 8.270 nan 0.000 0.475 7 P HA 0.100 nan 4.420 nan 0.000 0.274 7 P C -0.415 176.888 177.300 0.004 0.000 1.237 7 P CA -0.384 62.719 63.100 0.005 0.000 0.793 7 P CB 0.511 32.214 31.700 0.004 0.000 0.977 8 T N 0.000 114.556 114.554 0.004 0.000 3.816 8 T HA 0.000 4.350 4.350 0.000 0.000 0.228 8 T CA 0.000 62.102 62.100 0.003 0.000 1.349 8 T CB 0.000 68.870 68.868 0.003 0.000 0.612 8 T HN 0.000 nan 8.240 nan 0.000 0.658