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_C 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 2.051 123.274 121.223 -0.000 0.000 2.477 278 L HA 0.221 4.561 4.340 -0.000 0.000 0.220 278 L C 0.955 177.825 176.870 -0.000 0.000 1.106 278 L CA 0.402 55.242 54.840 -0.000 0.000 0.851 278 L CB -0.106 41.953 42.059 -0.000 0.000 0.994 278 L HN 0.681 8.911 8.230 -0.000 0.000 0.462 279 T N 1.446 116.000 114.554 -0.000 0.000 2.780 279 T HA 0.467 4.817 4.350 -0.000 0.000 0.294 279 T C 0.117 174.817 174.700 -0.000 0.000 0.949 279 T CA 0.138 62.238 62.100 -0.000 0.000 1.074 279 T CB 1.350 70.218 68.868 -0.000 0.000 0.910 279 T HN -0.049 8.191 8.240 -0.000 0.000 0.501 283 Q N 0.003 119.803 119.800 -0.000 0.000 2.397 283 Q HA 0.568 4.908 4.340 -0.000 0.000 0.275 283 Q C -1.034 174.966 176.000 -0.000 0.000 1.090 283 Q CA -1.082 54.721 55.803 -0.000 0.000 0.809 283 Q CB 2.658 31.396 28.738 -0.000 0.000 1.362 283 Q HN 0.607 8.877 8.270 -0.000 0.000 0.431 284 V N 2.960 122.874 119.914 -0.000 0.000 2.540 284 V HA -0.094 4.026 4.120 -0.000 0.000 0.297 284 V C 0.784 176.878 176.094 -0.000 0.000 1.024 284 V CA 0.683 62.983 62.300 -0.000 0.000 1.105 284 V CB 0.627 32.450 31.823 -0.000 0.000 0.938 284 V HN 0.787 8.977 8.190 -0.000 0.000 0.482 285 Q N 3.519 123.319 119.800 -0.000 0.000 2.282 285 Q HA 0.257 4.597 4.340 -0.000 0.000 0.206 285 Q C 0.194 176.194 176.000 -0.000 0.000 0.878 285 Q CA 0.388 56.191 55.803 -0.000 0.000 0.944 285 Q CB 0.802 29.540 28.738 -0.000 0.000 1.100 285 Q HN 0.730 9.000 8.270 -0.000 0.000 0.509 286 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