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_K 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 -2.016 106.784 108.800 -0.000 0.000 3.310 107 G HA2 0.599 4.559 3.960 -0.000 0.000 0.174 107 G HA3 0.599 4.559 3.960 -0.000 0.000 0.174 107 G C -0.271 174.629 174.900 -0.000 0.000 1.097 107 G CA 1.094 46.194 45.100 -0.000 0.000 0.795 107 G HN 1.218 9.508 8.290 -0.000 0.000 0.670 108 D N -2.595 117.805 120.400 -0.000 0.000 4.160 108 D HA -0.168 4.472 4.640 -0.000 0.000 0.291 108 D C -0.038 176.262 176.300 -0.000 0.000 2.226 108 D CA 0.912 54.912 54.000 -0.000 0.000 1.157 108 D CB -0.485 40.315 40.800 -0.000 0.000 1.020 108 D HN 0.437 8.807 8.370 -0.000 0.000 1.219 109 L N -0.286 120.937 121.223 -0.000 0.000 2.304 109 L HA 0.234 4.574 4.340 -0.000 0.000 0.247 109 L C 0.906 177.776 176.870 -0.000 0.000 1.110 109 L CA 1.932 56.772 54.840 -0.000 0.000 1.249 109 L CB -0.749 41.310 42.059 -0.000 0.000 2.495 109 L HN 1.204 9.434 8.230 -0.000 0.000 0.543 110 G N 2.702 111.502 108.800 -0.000 0.000 2.470 110 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.286 110 G HA3 -0.207 3.753 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 0.467 45.567 45.100 -0.000 0.000 1.122 110 G HN 0.238 8.528 8.290 -0.000 0.000 0.522 111 I N 0.071 120.641 120.570 -0.000 0.000 2.603 111 I HA 0.909 5.079 4.170 -0.000 0.000 0.300 111 I C 0.443 176.560 176.117 -0.000 0.000 1.017 111 I CA -1.156 60.144 61.300 -0.000 0.000 1.098 111 I CB 2.109 40.109 38.000 -0.000 0.000 1.279 111 I HN 0.553 8.763 8.210 -0.000 0.000 0.437 112 R N 2.975 123.475 120.500 -0.000 0.000 3.776 112 R HA 0.351 4.691 4.340 -0.000 0.000 0.314 112 R C -1.641 174.659 176.300 -0.000 0.000 0.920 112 R CA -0.875 55.225 56.100 -0.000 0.000 1.117 112 R CB -0.095 30.205 30.300 -0.000 0.000 1.365 112 R HN 0.523 8.793 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