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 1i3z_1_B 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 0.561 121.784 121.223 -0.000 0.000 3.110 278 L HA 0.424 4.764 4.340 -0.000 0.000 0.266 278 L C -0.315 176.555 176.870 -0.000 0.000 1.257 278 L CA 0.104 54.944 54.840 -0.000 0.000 1.038 278 L CB 0.701 42.760 42.059 -0.000 0.000 1.395 278 L HN 0.701 8.931 8.230 -0.000 0.000 0.566 279 T N 0.850 115.404 114.554 -0.000 0.000 2.824 279 T HA 0.556 4.906 4.350 -0.000 0.000 0.282 279 T C -0.041 174.659 174.700 -0.000 0.000 0.993 279 T CA -0.254 61.846 62.100 -0.000 0.000 0.967 279 T CB 2.151 71.019 68.868 -0.000 0.000 0.960 279 T HN -0.104 8.136 8.240 -0.000 0.000 0.441 283 Q N 0.273 120.073 119.800 -0.000 0.000 2.301 283 Q HA 0.632 4.972 4.340 -0.000 0.000 0.267 283 Q C -0.564 175.436 176.000 -0.000 0.000 1.035 283 Q CA -1.119 54.684 55.803 -0.000 0.000 0.856 283 Q CB 2.341 31.079 28.738 -0.000 0.000 1.337 283 Q HN 0.558 8.828 8.270 -0.000 0.000 0.450 284 V N 1.878 121.792 119.914 -0.000 0.000 2.740 284 V HA -0.068 4.052 4.120 -0.000 0.000 0.303 284 V C 0.509 176.603 176.094 -0.000 0.000 1.054 284 V CA 0.484 62.784 62.300 -0.000 0.000 1.106 284 V CB 0.730 32.553 31.823 -0.000 0.000 0.957 284 V HN 0.812 9.002 8.190 -0.000 0.000 0.486 285 Q N 3.095 122.895 119.800 -0.000 0.000 2.157 285 Q HA 0.359 4.699 4.340 -0.000 0.000 0.229 285 Q C 0.049 176.049 176.000 -0.000 0.000 0.827 285 Q CA -0.078 55.724 55.803 -0.000 0.000 1.055 285 Q CB 0.929 29.667 28.738 -0.000 0.000 1.157 285 Q HN 0.731 9.001 8.270 -0.000 0.000 0.482 286 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