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 1d4w_1_D DATA FIRST_RESID 277 DATA SEQUENCE SLTIXAQVQK 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 277 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 277 S C 0.000 174.600 174.600 -0.000 0.000 1.055 277 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 277 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 278 L N 1.878 123.101 121.223 -0.000 0.000 2.592 278 L HA 0.226 4.566 4.340 -0.000 0.000 0.227 278 L C 0.632 177.502 176.870 -0.000 0.000 1.127 278 L CA 0.416 55.256 54.840 -0.000 0.000 0.884 278 L CB 0.149 42.208 42.059 -0.000 0.000 1.065 278 L HN 0.566 8.796 8.230 -0.000 0.000 0.457 279 T N 1.388 115.942 114.554 -0.000 0.000 2.817 279 T HA 0.475 4.825 4.350 -0.000 0.000 0.293 279 T C 0.188 174.888 174.700 -0.000 0.000 0.964 279 T CA 0.126 62.226 62.100 -0.000 0.000 1.085 279 T CB 1.377 70.245 68.868 -0.000 0.000 0.921 279 T HN -0.029 8.211 8.240 -0.000 0.000 0.502 283 Q N 0.138 119.938 119.800 -0.000 0.000 2.375 283 Q HA 0.586 4.926 4.340 -0.000 0.000 0.271 283 Q C -0.913 175.087 176.000 -0.000 0.000 1.074 283 Q CA -1.049 54.754 55.803 -0.000 0.000 0.808 283 Q CB 2.637 31.375 28.738 -0.000 0.000 1.327 283 Q HN 0.605 8.875 8.270 -0.000 0.000 0.441 284 V N 2.866 122.780 119.914 -0.000 0.000 2.585 284 V HA -0.068 4.052 4.120 -0.000 0.000 0.296 284 V C 0.728 176.822 176.094 -0.000 0.000 1.035 284 V CA 0.421 62.721 62.300 -0.000 0.000 1.084 284 V CB 0.896 32.719 31.823 -0.000 0.000 0.953 284 V HN 0.809 8.999 8.190 -0.000 0.000 0.483 285 Q N 2.929 122.729 119.800 -0.000 0.000 2.319 285 Q HA 0.296 4.636 4.340 -0.000 0.000 0.209 285 Q C 0.370 176.370 176.000 -0.000 0.000 0.884 285 Q CA 0.388 56.191 55.803 -0.000 0.000 0.938 285 Q CB 0.923 29.661 28.738 -0.000 0.000 1.098 285 Q HN 0.681 8.951 8.270 -0.000 0.000 0.517 286 K N 0.000 120.400 120.400 -0.000 0.000 2.780 286 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 286 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 286 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 286 K HN 0.000 8.250 8.250 -0.000 0.000 0.543