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 1kna_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 -0.842 113.712 114.554 -0.000 0.000 2.888 6 T HA 0.970 5.320 4.350 -0.000 0.000 0.288 6 T C -0.999 173.701 174.700 -0.000 0.000 1.063 6 T CA -0.119 61.981 62.100 -0.000 0.000 1.010 6 T CB 2.067 70.935 68.868 -0.000 0.000 1.214 6 T HN 0.740 8.980 8.240 -0.000 0.000 0.533 7 A N 0.386 123.206 122.820 -0.000 0.000 2.599 7 A HA 0.733 5.053 4.320 -0.000 0.000 0.294 7 A C -0.479 177.105 177.584 -0.000 0.000 1.055 7 A CA -0.999 51.038 52.037 -0.000 0.000 0.683 7 A CB 1.390 20.390 19.000 -0.000 0.000 1.278 7 A HN 1.082 9.232 8.150 -0.000 0.000 0.412 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