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 3kyn_1_P DATA FIRST_RESID 1 DATA SEQUENCE KGPPAALTL 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 1 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1 K C 0.000 176.600 176.600 -0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 2 G N 3.341 112.141 108.800 -0.000 0.000 2.651 2 G HA2 0.389 4.349 3.960 -0.000 0.000 0.260 2 G HA3 0.389 4.349 3.960 -0.000 0.000 0.260 2 G C -1.927 172.973 174.900 -0.000 0.000 1.216 2 G CA -0.792 44.308 45.100 -0.000 0.000 0.913 2 G HN 0.520 8.810 8.290 -0.000 0.000 0.535 3 P HA 0.219 4.639 4.420 -0.000 0.000 0.272 3 P C -1.884 175.416 177.300 -0.000 0.000 1.240 3 P CA -0.981 62.118 63.100 -0.000 0.000 0.791 3 P CB 0.581 32.281 31.700 -0.000 0.000 0.978 4 P HA 0.163 4.583 4.420 -0.000 0.000 0.221 4 P C 0.063 177.363 177.300 -0.000 0.000 1.155 4 P CA 0.927 64.027 63.100 -0.000 0.000 0.812 4 P CB 0.184 31.884 31.700 -0.000 0.000 0.801 5 A N -1.009 121.811 122.820 -0.000 0.000 2.527 5 A HA 0.754 5.074 4.320 -0.000 0.000 0.293 5 A C -0.758 176.826 177.584 -0.000 0.000 1.117 5 A CA -0.409 51.628 52.037 -0.000 0.000 0.723 5 A CB 1.268 20.268 19.000 -0.000 0.000 1.313 5 A HN 0.140 8.290 8.150 -0.000 0.000 0.411 6 A N 0.198 123.018 122.820 -0.000 0.000 2.252 6 A HA 0.732 5.052 4.320 -0.000 0.000 0.305 6 A C -0.340 177.244 177.584 -0.000 0.000 1.097 6 A CA -0.496 51.541 52.037 -0.000 0.000 0.849 6 A CB 0.255 19.256 19.000 -0.000 0.000 1.142 6 A HN 0.828 8.978 8.150 -0.000 0.000 0.499 7 L N 1.256 122.479 121.223 -0.000 0.000 2.305 7 L HA 0.322 4.662 4.340 -0.000 0.000 0.281 7 L C 0.690 177.561 176.870 -0.000 0.000 1.085 7 L CA -0.431 54.409 54.840 -0.000 0.000 0.813 7 L CB 1.246 43.305 42.059 -0.000 0.000 1.157 7 L HN 0.874 9.104 8.230 -0.000 0.000 0.436 8 T N 2.247 116.801 114.554 -0.000 0.000 2.737 8 T HA 0.486 4.836 4.350 -0.000 0.000 0.296 8 T C 0.085 174.785 174.700 -0.000 0.000 0.922 8 T CA -0.652 61.448 62.100 -0.000 0.000 1.079 8 T CB 0.437 69.305 68.868 -0.000 0.000 0.892 8 T HN 0.323 8.563 8.240 -0.000 0.000 0.514 9 L N 0.000 121.223 121.223 -0.000 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 9 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 9 L HN 0.000 8.230 8.230 -0.000 0.000 0.502