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 3gl6_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARTXQTAR 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 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 R N 0.616 121.116 120.500 -0.000 0.000 2.401 2 R HA 0.492 4.832 4.340 -0.000 0.000 0.299 2 R C 0.396 176.696 176.300 -0.000 0.000 1.064 2 R CA 0.896 56.996 56.100 -0.000 0.000 1.000 2 R CB 0.546 30.846 30.300 -0.000 0.000 0.973 2 R HN 0.912 9.182 8.270 -0.000 0.000 0.438 6 T N -2.118 112.436 114.554 -0.000 0.000 2.858 6 T HA 0.885 5.235 4.350 -0.000 0.000 0.285 6 T C -0.277 174.423 174.700 -0.000 0.000 1.052 6 T CA -0.602 61.498 62.100 -0.000 0.000 1.009 6 T CB 1.538 70.406 68.868 -0.000 0.000 1.241 6 T HN 0.615 8.855 8.240 -0.000 0.000 0.542 7 A N 1.080 123.900 122.820 -0.000 0.000 2.409 7 A HA 0.688 5.008 4.320 -0.000 0.000 0.262 7 A C 0.593 178.177 177.584 -0.000 0.000 1.113 7 A CA -0.315 51.722 52.037 -0.000 0.000 0.790 7 A CB -0.795 18.205 19.000 -0.000 0.000 1.046 7 A HN 1.044 9.194 8.150 -0.000 0.000 0.496 8 R N 0.000 120.500 120.500 -0.000 0.000 2.786 8 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 8 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 8 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 8 R HN 0.000 8.270 8.270 -0.000 0.000 0.535