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 2dyh_1_B DATA FIRST_RESID 24 DATA SEQUENCE WRQDID 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 24 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 24 W C 0.000 176.519 176.519 -0.000 0.000 1.175 24 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 24 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 25 R N 1.490 121.990 120.500 -0.000 0.000 2.237 25 R HA -0.100 4.240 4.340 -0.000 0.000 0.219 25 R C 1.663 177.963 176.300 -0.000 0.000 1.080 25 R CA 1.923 58.023 56.100 -0.000 0.000 0.995 25 R CB -0.355 29.945 30.300 -0.000 0.000 0.875 25 R HN 0.807 9.077 8.270 -0.000 0.000 0.462 26 Q N 0.983 120.783 119.800 -0.000 0.000 2.311 26 Q HA -0.084 4.256 4.340 -0.000 0.000 0.203 26 Q C 0.319 176.319 176.000 -0.000 0.000 0.954 26 Q CA 1.482 57.285 55.803 -0.000 0.000 0.885 26 Q CB -0.037 28.701 28.738 -0.000 0.000 0.963 26 Q HN 0.338 8.608 8.270 -0.000 0.000 0.471 27 D N 0.924 121.324 120.400 -0.000 0.000 2.317 27 D HA 0.083 4.723 4.640 -0.000 0.000 0.211 27 D C 1.157 177.457 176.300 -0.000 0.000 0.966 27 D CA 1.943 55.943 54.000 -0.000 0.000 0.876 27 D CB 0.345 41.145 40.800 -0.000 0.000 0.927 27 D HN 0.428 8.798 8.370 -0.000 0.000 0.519 28 I N -0.329 120.241 120.570 -0.000 0.000 5.648 28 I HA -0.247 3.923 4.170 -0.000 0.000 0.126 28 I C 0.490 176.607 176.117 -0.000 0.000 1.815 28 I CA 0.607 61.907 61.300 -0.000 0.000 2.037 28 I CB -2.252 35.748 38.000 -0.000 0.000 3.371 28 I HN 0.065 8.275 8.210 -0.000 0.000 0.169 29 D N 0.000 120.400 120.400 -0.000 0.000 6.856 29 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 29 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 29 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 29 D HN 0.000 8.370 8.370 -0.000 0.000 0.683