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 3dkt_1_S DATA FIRST_RESID 106 DATA SEQUENCE GGDLGIRK 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 106 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 106 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 106 G C 0.000 174.900 174.900 -0.000 0.000 0.946 106 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 107 G N -1.966 106.834 108.800 -0.000 0.000 3.310 107 G HA2 0.587 4.547 3.960 -0.000 0.000 0.174 107 G HA3 0.587 4.547 3.960 -0.000 0.000 0.174 107 G C -0.301 174.599 174.900 -0.000 0.000 1.097 107 G CA 1.161 46.261 45.100 -0.000 0.000 0.795 107 G HN 1.250 9.540 8.290 -0.000 0.000 0.670 108 D N -2.567 117.833 120.400 -0.000 0.000 4.160 108 D HA -0.167 4.473 4.640 -0.000 0.000 0.291 108 D C -0.058 176.242 176.300 -0.000 0.000 2.226 108 D CA 0.915 54.915 54.000 -0.000 0.000 1.157 108 D CB -0.507 40.293 40.800 -0.000 0.000 1.020 108 D HN 0.483 8.853 8.370 -0.000 0.000 1.219 109 L N -0.264 120.959 121.223 -0.000 0.000 2.304 109 L HA 0.236 4.576 4.340 -0.000 0.000 0.247 109 L C 0.909 177.779 176.870 -0.000 0.000 1.110 109 L CA 1.980 56.820 54.840 -0.000 0.000 1.249 109 L CB -0.783 41.276 42.059 -0.000 0.000 2.495 109 L HN 1.216 9.446 8.230 -0.000 0.000 0.543 110 G N 2.710 111.510 108.800 -0.000 0.000 2.470 110 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.286 110 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.286 110 G C -0.620 174.280 174.900 -0.000 0.000 1.115 110 G CA 0.487 45.587 45.100 -0.000 0.000 1.122 110 G HN 0.232 8.522 8.290 -0.000 0.000 0.522 111 I N 0.122 120.692 120.570 -0.000 0.000 2.603 111 I HA 0.918 5.088 4.170 -0.000 0.000 0.300 111 I C 0.416 176.533 176.117 -0.000 0.000 1.017 111 I CA -1.184 60.116 61.300 -0.000 0.000 1.098 111 I CB 2.133 40.133 38.000 -0.000 0.000 1.279 111 I HN 0.577 8.787 8.210 -0.000 0.000 0.437 112 R N 2.893 123.393 120.500 -0.000 0.000 3.776 112 R HA 0.359 4.699 4.340 -0.000 0.000 0.314 112 R C -1.686 174.614 176.300 -0.000 0.000 0.920 112 R CA -0.896 55.204 56.100 -0.000 0.000 1.117 112 R CB -0.065 30.235 30.300 -0.000 0.000 1.365 112 R HN 0.527 8.797 8.270 -0.000 0.000 0.437 113 K N 0.000 120.400 120.400 -0.000 0.000 2.780 113 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 113 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 113 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 113 K HN 0.000 8.250 8.250 -0.000 0.000 0.543