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 3idj_1_C DATA FIRST_RESID 1 DATA SEQUENCE ELDXWAS 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.588 176.600 -0.020 0.000 1.382 1 E CA 0.000 56.388 56.400 -0.019 0.000 0.976 1 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 2 L N 1.236 122.444 121.223 -0.025 0.000 2.395 2 L HA 0.301 4.641 4.340 0.000 0.000 0.269 2 L C 0.797 177.643 176.870 -0.041 0.000 1.133 2 L CA -0.403 54.423 54.840 -0.023 0.000 0.812 2 L CB 0.472 42.519 42.059 -0.020 0.000 1.125 2 L HN 0.608 nan 8.230 nan 0.000 0.452 6 A N 1.463 124.355 122.820 0.120 0.000 2.445 6 A HA 0.722 5.042 4.320 0.000 0.000 0.242 6 A C 0.884 178.506 177.584 0.063 0.000 1.075 6 A CA 1.517 53.603 52.037 0.080 0.000 0.777 6 A CB 0.394 19.415 19.000 0.035 0.000 1.013 6 A HN 0.430 nan 8.150 nan 0.000 0.493 7 S N 0.000 115.733 115.700 0.055 0.000 2.498 7 S HA 0.000 4.470 4.470 0.000 0.000 0.327 7 S CA 0.000 58.225 58.200 0.042 0.000 1.107 7 S CB 0.000 63.220 63.200 0.033 0.000 0.593 7 S HN 0.000 nan 8.310 nan 0.000 0.517