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 2h6k_1_D 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 1.436 121.936 120.500 -0.000 0.000 2.127 2 R HA -0.075 4.265 4.340 -0.000 0.000 0.238 2 R C 1.308 177.608 176.300 -0.000 0.000 1.134 2 R CA 2.049 58.149 56.100 -0.000 0.000 0.975 2 R CB -0.422 29.878 30.300 -0.000 0.000 0.865 2 R HN 0.722 8.992 8.270 -0.000 0.000 0.447 6 T N -3.091 111.463 114.554 -0.000 0.000 3.080 6 T HA 0.523 4.873 4.350 -0.000 0.000 0.280 6 T C 0.444 175.144 174.700 -0.000 0.000 0.926 6 T CA 0.385 62.486 62.100 -0.000 0.000 0.883 6 T CB 0.659 69.527 68.868 -0.000 0.000 1.194 6 T HN 0.542 8.782 8.240 -0.000 0.000 0.541 7 A N 2.694 125.514 122.820 -0.000 0.000 2.316 7 A HA 0.727 5.047 4.320 -0.000 0.000 0.284 7 A C 0.745 178.329 177.584 -0.000 0.000 1.115 7 A CA -1.050 50.987 52.037 -0.000 0.000 0.812 7 A CB 0.513 19.513 19.000 -0.000 0.000 1.064 7 A HN 0.693 8.843 8.150 -0.000 0.000 0.489 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