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_P 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 -1.969 106.831 108.800 -0.000 0.000 3.310 107 G HA2 0.591 4.551 3.960 -0.000 0.000 0.174 107 G HA3 0.591 4.551 3.960 -0.000 0.000 0.174 107 G C -0.308 174.592 174.900 -0.000 0.000 1.097 107 G CA 1.118 46.218 45.100 -0.000 0.000 0.795 107 G HN 1.230 9.520 8.290 -0.000 0.000 0.670 108 D N -2.624 117.776 120.400 -0.000 0.000 4.160 108 D HA -0.168 4.472 4.640 -0.000 0.000 0.291 108 D C -0.091 176.209 176.300 -0.000 0.000 2.226 108 D CA 0.902 54.902 54.000 -0.000 0.000 1.157 108 D CB -0.493 40.307 40.800 -0.000 0.000 1.020 108 D HN 0.479 8.849 8.370 -0.000 0.000 1.219 109 L N -0.283 120.940 121.223 -0.000 0.000 2.126 109 L HA 0.225 4.565 4.340 -0.000 0.000 0.236 109 L C 0.879 177.749 176.870 -0.000 0.000 1.151 109 L CA 1.976 56.816 54.840 -0.000 0.000 1.286 109 L CB -0.805 41.254 42.059 -0.000 0.000 2.572 109 L HN 1.211 9.441 8.230 -0.000 0.000 0.535 110 G N 2.754 111.554 108.800 -0.000 0.000 2.417 110 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.291 110 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.291 110 G C -0.592 174.308 174.900 -0.000 0.000 1.094 110 G CA 0.527 45.627 45.100 -0.000 0.000 1.146 110 G HN 0.242 8.532 8.290 -0.000 0.000 0.519 111 I N -0.000 120.570 120.570 -0.000 0.000 2.693 111 I HA 0.925 5.095 4.170 -0.000 0.000 0.303 111 I C 0.436 176.553 176.117 -0.000 0.000 1.025 111 I CA -1.252 60.048 61.300 -0.000 0.000 1.086 111 I CB 2.128 40.128 38.000 -0.000 0.000 1.268 111 I HN 0.585 8.795 8.210 -0.000 0.000 0.440 112 R N 2.612 123.112 120.500 -0.000 0.000 3.963 112 R HA 0.335 4.675 4.340 -0.000 0.000 0.314 112 R C -1.689 174.611 176.300 -0.000 0.000 0.853 112 R CA -0.871 55.229 56.100 -0.000 0.000 1.136 112 R CB -0.204 30.096 30.300 -0.000 0.000 1.382 112 R HN 0.545 8.815 8.270 -0.000 0.000 0.465 113 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