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 2hdx_1_G DATA FIRST_RESID 810 DATA SEQUENCE TPDXELLTE 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 810 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 810 T C 0.000 174.700 174.700 -0.000 0.000 1.109 810 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 810 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 811 P HA 0.036 4.456 4.420 -0.000 0.000 0.226 811 P C 0.448 177.748 177.300 -0.000 0.000 1.146 811 P CA 0.847 63.947 63.100 -0.000 0.000 0.773 811 P CB 0.052 31.752 31.700 -0.000 0.000 0.772 815 L N 2.585 123.808 121.223 -0.000 0.000 2.307 815 L HA 0.504 4.844 4.340 -0.000 0.000 0.284 815 L C -0.268 176.602 176.870 -0.000 0.000 1.023 815 L CA -0.711 54.129 54.840 -0.000 0.000 0.810 815 L CB 0.886 42.945 42.059 -0.000 0.000 1.231 815 L HN 0.318 8.548 8.230 -0.000 0.000 0.423 816 L N 2.445 123.668 121.223 -0.000 0.000 2.334 816 L HA 0.407 4.747 4.340 -0.000 0.000 0.277 816 L C 0.633 177.503 176.870 -0.000 0.000 1.075 816 L CA -0.627 54.213 54.840 -0.000 0.000 0.804 816 L CB 1.686 43.745 42.059 -0.000 0.000 1.174 816 L HN 0.607 8.837 8.230 -0.000 0.000 0.438 817 T N -1.165 113.389 114.554 -0.000 0.000 2.868 817 T HA 0.280 4.630 4.350 -0.000 0.000 0.292 817 T C -0.194 174.506 174.700 -0.000 0.000 1.028 817 T CA -0.581 61.519 62.100 -0.000 0.000 1.059 817 T CB 2.039 70.907 68.868 -0.000 0.000 0.991 817 T HN 0.684 8.924 8.240 -0.000 0.000 0.531 818 E N 0.000 120.200 120.200 -0.000 0.000 2.725 818 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 818 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 818 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 818 E HN 0.000 8.360 8.360 -0.000 0.000 0.440