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_O 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 -2.023 106.777 108.800 -0.000 0.000 3.187 107 G HA2 0.606 4.566 3.960 -0.000 0.000 0.175 107 G HA3 0.606 4.566 3.960 -0.000 0.000 0.175 107 G C -0.400 174.500 174.900 -0.000 0.000 1.112 107 G CA 1.098 46.198 45.100 -0.000 0.000 0.821 107 G HN 1.255 9.545 8.290 -0.000 0.000 0.636 108 D N -2.624 117.776 120.400 -0.000 0.000 4.160 108 D HA -0.165 4.475 4.640 -0.000 0.000 0.291 108 D C -0.078 176.222 176.300 -0.000 0.000 2.226 108 D CA 0.805 54.806 54.000 -0.000 0.000 1.157 108 D CB -0.504 40.296 40.800 -0.000 0.000 1.020 108 D HN 0.469 8.839 8.370 -0.000 0.000 1.219 109 L N -0.180 121.043 121.223 -0.000 0.000 2.481 109 L HA 0.241 4.581 4.340 -0.000 0.000 0.253 109 L C 1.001 177.871 176.870 -0.000 0.000 1.071 109 L CA 1.912 56.752 54.840 -0.000 0.000 1.189 109 L CB -0.697 41.362 42.059 -0.000 0.000 2.356 109 L HN 1.197 9.427 8.230 -0.000 0.000 0.545 110 G N 2.664 111.464 108.800 -0.000 0.000 2.401 110 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.283 110 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.283 110 G C -0.562 174.338 174.900 -0.000 0.000 1.117 110 G CA 0.479 45.579 45.100 -0.000 0.000 1.051 110 G HN 0.242 8.532 8.290 -0.000 0.000 0.510 111 I N -0.098 120.472 120.570 -0.000 0.000 2.562 111 I HA 0.907 5.077 4.170 -0.000 0.000 0.301 111 I C 0.475 176.592 176.117 -0.000 0.000 1.003 111 I CA -1.146 60.154 61.300 -0.000 0.000 1.127 111 I CB 2.048 40.048 38.000 -0.000 0.000 1.304 111 I HN 0.528 8.738 8.210 -0.000 0.000 0.446 112 R N 2.952 123.452 120.500 -0.000 0.000 3.776 112 R HA 0.346 4.686 4.340 -0.000 0.000 0.314 112 R C -1.643 174.657 176.300 -0.000 0.000 0.920 112 R CA -0.882 55.218 56.100 -0.000 0.000 1.117 112 R CB -0.120 30.180 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