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_Q 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 -2.022 106.778 108.800 -0.000 0.000 3.310 107 G HA2 0.605 4.565 3.960 -0.000 0.000 0.174 107 G HA3 0.605 4.565 3.960 -0.000 0.000 0.174 107 G C -0.312 174.588 174.900 -0.000 0.000 1.097 107 G CA 1.111 46.211 45.100 -0.000 0.000 0.795 107 G HN 1.252 9.542 8.290 -0.000 0.000 0.670 108 D N -2.612 117.788 120.400 -0.000 0.000 4.160 108 D HA -0.168 4.472 4.640 -0.000 0.000 0.291 108 D C -0.102 176.198 176.300 -0.000 0.000 2.226 108 D CA 0.897 54.897 54.000 -0.000 0.000 1.157 108 D CB -0.495 40.305 40.800 -0.000 0.000 1.020 108 D HN 0.504 8.874 8.370 -0.000 0.000 1.219 109 L N -0.260 120.963 121.223 -0.000 0.000 2.304 109 L HA 0.227 4.567 4.340 -0.000 0.000 0.247 109 L C 1.018 177.888 176.870 -0.000 0.000 1.110 109 L CA 1.998 56.839 54.840 -0.000 0.000 1.249 109 L CB -0.785 41.274 42.059 -0.000 0.000 2.495 109 L HN 1.212 9.442 8.230 -0.000 0.000 0.543 110 G N 2.658 111.458 108.800 -0.000 0.000 2.401 110 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.283 110 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.283 110 G C -0.475 174.425 174.900 -0.000 0.000 1.117 110 G CA 0.529 45.629 45.100 -0.000 0.000 1.051 110 G HN 0.254 8.544 8.290 -0.000 0.000 0.510 111 I N -0.237 120.333 120.570 -0.000 0.000 2.562 111 I HA 0.897 5.067 4.170 -0.000 0.000 0.301 111 I C 0.526 176.643 176.117 -0.000 0.000 1.003 111 I CA -1.147 60.153 61.300 -0.000 0.000 1.127 111 I CB 1.958 39.958 38.000 -0.000 0.000 1.304 111 I HN 0.505 8.715 8.210 -0.000 0.000 0.446 112 R N 2.914 123.414 120.500 -0.000 0.000 3.283 112 R HA 0.337 4.677 4.340 -0.000 0.000 0.306 112 R C -1.600 174.700 176.300 -0.000 0.000 0.914 112 R CA -0.869 55.231 56.100 -0.000 0.000 0.987 112 R CB -0.157 30.143 30.300 -0.000 0.000 1.407 112 R HN 0.519 8.789 8.270 -0.000 0.000 0.382 113 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