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 2ilm_1_S DATA FIRST_RESID 794 DATA SEQUENCE QLTSYD 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 794 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 794 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 794 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 794 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 795 L N -0.407 120.816 121.223 -0.000 0.000 4.977 795 L HA -0.172 4.168 4.340 -0.000 0.000 0.398 795 L C 1.283 178.153 176.870 -0.000 0.000 0.818 795 L CA 3.179 58.019 54.840 -0.000 0.000 2.090 795 L CB -1.511 40.548 42.059 -0.000 0.000 1.320 795 L HN 0.969 9.199 8.230 -0.000 0.000 0.615 796 T N -0.063 114.491 114.554 -0.000 0.000 3.278 796 T HA 0.324 4.674 4.350 -0.000 0.000 0.251 796 T C 0.604 175.304 174.700 -0.000 0.000 1.039 796 T CA 0.599 62.699 62.100 -0.000 0.000 0.935 796 T CB -0.529 68.339 68.868 -0.000 0.000 1.034 796 T HN 0.686 8.926 8.240 -0.000 0.000 0.575 797 S N -0.537 115.163 115.700 -0.000 0.000 2.549 797 S HA 0.778 5.248 4.470 -0.000 0.000 0.297 797 S C 0.215 174.815 174.600 -0.000 0.000 1.115 797 S CA -0.910 57.290 58.200 -0.000 0.000 1.059 797 S CB 0.687 63.887 63.200 -0.000 0.000 1.046 797 S HN 0.423 8.733 8.310 -0.000 0.000 0.506 798 Y N 0.252 120.552 120.300 -0.000 0.000 2.616 798 Y HA 0.775 5.325 4.550 -0.000 0.000 0.389 798 Y C 0.536 176.436 175.900 -0.000 0.000 1.342 798 Y CA -0.208 57.892 58.100 -0.000 0.000 1.625 798 Y CB -0.156 38.304 38.460 -0.000 0.000 1.685 798 Y HN 1.034 9.314 8.280 -0.000 0.000 0.650 799 D N 0.000 120.400 120.400 -0.000 0.000 6.856 799 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 799 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 799 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 799 D HN 0.000 8.370 8.370 -0.000 0.000 0.683