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 1lk6_1_C DATA FIRST_RESID 2 DATA SEQUENCE SEAAAS 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 2 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 2 S C 0.000 174.600 174.600 -0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 3 E N 1.487 121.687 120.200 -0.000 0.000 2.244 3 E HA 0.704 5.054 4.350 -0.000 0.000 0.260 3 E C -1.149 175.451 176.600 -0.000 0.000 0.884 3 E CA -0.632 55.768 56.400 -0.000 0.000 0.777 3 E CB 1.296 30.996 29.700 -0.000 0.000 1.197 3 E HN 0.759 9.119 8.360 -0.000 0.000 0.416 4 A N 2.857 125.677 122.820 -0.000 0.000 2.435 4 A HA 0.956 5.276 4.320 -0.000 0.000 0.304 4 A C -1.304 176.280 177.584 -0.000 0.000 1.064 4 A CA -0.136 51.901 52.037 -0.000 0.000 0.727 4 A CB 1.866 20.866 19.000 -0.000 0.000 1.284 4 A HN 0.656 8.806 8.150 -0.000 0.000 0.415 5 A N 0.014 122.834 122.820 -0.000 0.000 2.606 5 A HA 1.020 5.340 4.320 -0.000 0.000 0.293 5 A C -0.562 177.022 177.584 -0.000 0.000 1.082 5 A CA 0.017 52.054 52.037 -0.000 0.000 0.685 5 A CB 1.263 20.263 19.000 -0.000 0.000 1.284 5 A HN 2.693 10.843 8.150 -0.000 0.000 0.408 6 A N -0.150 122.670 122.820 -0.000 0.000 2.612 6 A HA 0.974 5.294 4.320 -0.000 0.000 0.293 6 A C -0.464 177.120 177.584 -0.000 0.000 1.075 6 A CA 0.228 52.265 52.037 -0.000 0.000 0.680 6 A CB 1.154 20.154 19.000 -0.000 0.000 1.279 6 A HN 2.333 10.483 8.150 -0.000 0.000 0.411 7 S N 0.000 115.700 115.700 -0.000 0.000 2.498 7 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 7 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 7 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 7 S HN 0.000 8.310 8.310 -0.000 0.000 0.517