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 1sdx_1_E DATA FIRST_RESID 681 DATA SEQUENCE LEACA 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 681 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 681 L C 0.000 176.870 176.870 -0.000 0.000 1.165 681 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 681 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 682 E N 3.966 124.166 120.200 -0.000 0.000 2.252 682 E HA 0.412 4.762 4.350 -0.000 0.000 0.214 682 E C -0.700 175.900 176.600 -0.000 0.000 1.131 682 E CA 0.764 57.164 56.400 -0.000 0.000 0.542 682 E CB -0.108 29.592 29.700 -0.000 0.000 0.907 682 E HN 0.757 9.117 8.360 -0.000 0.000 0.445 683 A N 0.352 123.172 122.820 -0.000 0.000 2.270 683 A HA 0.072 4.392 4.320 -0.000 0.000 0.224 683 A C 0.258 177.842 177.584 -0.000 0.000 2.887 683 A CA -0.055 51.982 52.037 -0.000 0.000 1.757 683 A CB -1.786 17.214 19.000 -0.000 0.000 0.184 683 A HN 0.514 8.664 8.150 -0.000 0.000 0.693 684 C N 1.312 120.612 119.300 -0.000 0.000 3.060 684 C HA 0.519 4.979 4.460 -0.000 0.000 0.409 684 C C 1.471 176.461 174.990 -0.000 0.000 1.128 684 C CA 0.666 59.684 59.018 -0.000 0.000 1.170 684 C CB -2.678 25.062 27.740 -0.000 0.000 1.762 684 C HN 2.399 10.629 8.230 -0.000 0.000 0.586 685 A N 0.000 122.820 122.820 -0.000 0.000 0.000 685 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 685 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 685 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 685 A HN 0.000 8.150 8.150 -0.000 0.000 0.000