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 3i91_1_C DATA FIRST_RESID 5 DATA SEQUENCE QTARXSTG 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 5 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 5 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 5 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 5 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 6 T N -1.280 113.274 114.554 -0.000 0.000 2.907 6 T HA 1.002 5.352 4.350 -0.000 0.000 0.290 6 T C -0.654 174.046 174.700 -0.000 0.000 1.066 6 T CA -0.499 61.601 62.100 -0.000 0.000 1.012 6 T CB 2.301 71.169 68.868 -0.000 0.000 1.184 6 T HN 0.690 8.930 8.240 -0.000 0.000 0.522 7 A N 0.587 123.407 122.820 -0.000 0.000 2.606 7 A HA 0.794 5.114 4.320 -0.000 0.000 0.293 7 A C -0.425 177.159 177.584 -0.000 0.000 1.082 7 A CA -1.098 50.939 52.037 -0.000 0.000 0.685 7 A CB 1.634 20.634 19.000 -0.000 0.000 1.284 7 A HN 1.112 9.262 8.150 -0.000 0.000 0.408 11 T N 2.302 116.856 114.554 -0.000 0.000 2.901 11 T HA 0.539 4.889 4.350 -0.000 0.000 0.301 11 T C 1.176 175.876 174.700 -0.000 0.000 1.012 11 T CA 0.375 62.475 62.100 -0.000 0.000 1.135 11 T CB 0.365 69.233 68.868 -0.000 0.000 0.936 11 T HN 1.057 9.297 8.240 -0.000 0.000 0.539 12 G N 0.000 108.800 108.800 -0.000 0.000 5.446 12 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 12 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 12 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 12 G HN 0.000 8.290 8.290 -0.000 0.000 0.925