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 1ka6_1_B DATA FIRST_RESID 275 DATA SEQUENCE RKSLTIXA 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 275 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 275 R C 0.000 176.300 176.300 -0.000 0.000 0.893 275 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 275 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 276 K N 1.367 121.767 120.400 -0.000 0.000 3.114 276 K HA 0.299 4.619 4.320 -0.000 0.000 0.265 276 K C -1.425 175.175 176.600 -0.000 0.000 2.535 276 K CA -0.232 56.055 56.287 -0.000 0.000 1.519 276 K CB 1.086 33.586 32.500 -0.000 0.000 2.789 276 K HN 0.334 8.584 8.250 -0.000 0.000 0.450 277 S N 0.711 116.411 115.700 -0.000 0.000 2.392 277 S HA 0.230 4.700 4.470 -0.000 0.000 0.246 277 S C -0.948 173.652 174.600 -0.000 0.000 0.999 277 S CA -0.039 58.161 58.200 -0.000 0.000 1.059 277 S CB 1.161 64.361 63.200 -0.000 0.000 1.194 277 S HN -0.086 8.224 8.310 -0.000 0.000 0.421 278 L N 1.987 123.210 121.223 -0.000 0.000 2.567 278 L HA 0.281 4.621 4.340 -0.000 0.000 0.225 278 L C 0.522 177.392 176.870 -0.000 0.000 1.119 278 L CA 0.503 55.343 54.840 -0.000 0.000 0.871 278 L CB 0.099 42.158 42.059 -0.000 0.000 1.036 278 L HN 0.102 8.332 8.230 -0.000 0.000 0.459 279 T N 1.878 116.432 114.554 -0.000 0.000 2.867 279 T HA 0.154 4.504 4.350 -0.000 0.000 0.282 279 T C -0.773 173.927 174.700 -0.000 0.000 1.000 279 T CA -0.242 61.858 62.100 -0.000 0.000 1.042 279 T CB 0.765 69.633 68.868 -0.000 0.000 0.973 279 T HN -0.640 7.543 8.240 -0.000 0.057 0.465 282 A N 0.000 122.820 122.820 -0.000 0.000 2.254 282 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 282 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 282 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 282 A HN 0.000 8.150 8.150 -0.000 0.000 0.486