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 1kne_1_P DATA FIRST_RESID 5 DATA SEQUENCE QTARXS 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 -0.940 113.614 114.554 -0.000 0.000 2.858 6 T HA 0.996 5.346 4.350 -0.000 0.000 0.285 6 T C -1.016 173.684 174.700 -0.000 0.000 1.052 6 T CA -0.204 61.895 62.100 -0.000 0.000 1.009 6 T CB 1.697 70.565 68.868 -0.000 0.000 1.241 6 T HN 1.099 9.339 8.240 -0.000 0.000 0.542 7 A N 0.457 123.277 122.820 -0.000 0.000 2.594 7 A HA 0.708 5.028 4.320 -0.000 0.000 0.296 7 A C -0.354 177.230 177.584 -0.000 0.000 1.056 7 A CA -0.972 51.065 52.037 -0.000 0.000 0.693 7 A CB 1.344 20.344 19.000 -0.000 0.000 1.278 7 A HN 1.096 9.246 8.150 -0.000 0.000 0.408 10 S N 0.000 115.700 115.700 -0.000 0.000 2.498 10 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 10 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 10 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 10 S HN 0.000 8.310 8.310 -0.000 0.000 0.517