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 1bk6_1_F DATA FIRST_RESID 127 DATA SEQUENCE AKKAA 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 127 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 127 A C 0.000 177.584 177.584 -0.000 0.000 1.274 127 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 127 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 128 K N 1.820 122.220 120.400 -0.000 0.000 2.312 128 K HA 0.355 4.675 4.320 -0.000 0.000 0.287 128 K C -0.593 176.007 176.600 -0.000 0.000 1.062 128 K CA 0.133 56.420 56.287 -0.000 0.000 0.934 128 K CB 0.977 33.477 32.500 -0.000 0.000 1.027 128 K HN 0.396 8.646 8.250 -0.000 0.000 0.478 129 K N 1.680 122.080 120.400 -0.000 0.000 2.235 129 K HA 0.497 4.817 4.320 -0.000 0.000 0.266 129 K C -0.481 176.119 176.600 -0.000 0.000 0.980 129 K CA -0.507 55.781 56.287 -0.000 0.000 0.849 129 K CB 1.805 34.305 32.500 -0.000 0.000 1.098 129 K HN 0.593 8.843 8.250 -0.000 0.000 0.445 130 A N 2.038 124.858 122.820 -0.000 0.000 2.387 130 A HA 0.980 5.300 4.320 -0.000 0.000 0.303 130 A C -0.943 176.641 177.584 -0.000 0.000 1.145 130 A CA -0.134 51.904 52.037 -0.000 0.000 0.801 130 A CB 1.537 20.537 19.000 -0.000 0.000 1.342 130 A HN 0.897 9.047 8.150 -0.000 0.000 0.440 131 A N 0.000 122.820 122.820 -0.000 0.000 0.000 131 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 131 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 131 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 131 A HN 0.000 8.150 8.150 -0.000 0.000 0.000