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 1yl9_1_A DATA FIRST_RESID 3 DATA SEQUENCE cYXKTcT 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 3 c HA 0.000 4.611 4.570 0.068 0.000 0.325 3 c C 0.000 174.180 174.090 0.150 0.000 1.270 3 c CA 0.000 56.382 56.329 0.088 0.000 1.963 3 c CB 0.000 42.546 42.510 0.059 0.000 2.134 7 T N 1.555 116.116 114.554 0.011 0.000 2.881 7 T HA -0.133 4.219 4.350 0.005 0.000 0.270 7 T C -0.280 174.434 174.700 0.023 0.000 1.068 7 T CA 1.263 63.372 62.100 0.015 0.000 1.131 7 T CB 0.397 69.278 68.868 0.022 0.000 0.871 7 T HN -0.335 7.913 8.240 0.013 0.000 0.479 8 c N 0.833 119.452 118.600 0.033 0.000 2.532 8 c HA -0.153 4.439 4.570 0.036 0.000 0.197 8 c C 0.636 174.740 174.090 0.023 0.000 1.372 8 c CA -0.386 55.961 56.329 0.029 0.000 2.504 8 c CB -3.016 39.507 42.510 0.022 0.000 1.577 8 c HN 0.011 8.231 8.230 0.041 0.035 0.329 9 T N 0.000 114.571 114.554 0.028 0.000 3.816 9 T HA 0.000 4.361 4.350 0.019 0.000 0.228 9 T CA 0.000 62.113 62.100 0.022 0.000 1.349 9 T CB 0.000 68.884 68.868 0.027 0.000 0.612 9 T HN 0.000 8.262 8.240 0.037 0.000 0.658