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 2w5z_1_C DATA FIRST_RESID 2 DATA SEQUENCE RTXQTARY 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.295 176.300 -0.009 0.000 0.893 2 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 2 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 6 T N -1.069 113.405 114.554 -0.133 0.000 2.942 6 T HA 0.085 4.433 4.350 -0.003 0.000 0.265 6 T C 1.654 176.243 174.700 -0.186 0.000 1.062 6 T CA 0.989 63.011 62.100 -0.131 0.000 1.139 6 T CB -0.232 68.678 68.868 0.071 0.000 0.883 6 T HN 0.592 nan 8.240 nan 0.000 0.468 7 A N 1.890 124.637 122.820 -0.121 0.000 2.186 7 A HA -0.039 4.279 4.320 -0.003 0.000 0.219 7 A C 2.415 179.910 177.584 -0.148 0.000 1.159 7 A CA 0.922 52.909 52.037 -0.084 0.000 0.680 7 A CB -0.702 18.265 19.000 -0.054 0.000 0.787 7 A HN 0.512 nan 8.150 nan 0.000 0.467 8 R N -1.473 118.839 120.500 -0.313 0.000 2.152 8 R HA -0.070 4.269 4.340 -0.003 0.000 0.232 8 R C 0.043 176.173 176.300 -0.284 0.000 1.117 8 R CA 0.791 56.690 56.100 -0.335 0.000 0.981 8 R CB -0.312 29.738 30.300 -0.416 0.000 0.870 8 R HN 0.631 nan 8.270 nan 0.000 0.451 9 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 9 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 9 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 9 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 9 Y HN 0.000 nan 8.280 nan 0.000 0.758