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 1uhb_1_P DATA FIRST_RESID 1 DATA SEQUENCE GKDSCQGDS 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 K N 2.397 122.797 120.400 -0.000 0.000 3.146 2 K HA 0.352 4.672 4.320 -0.000 0.000 0.168 2 K C -0.769 175.831 176.600 -0.000 0.000 1.075 2 K CA -0.446 55.841 56.287 -0.000 0.000 0.843 2 K CB 0.905 33.405 32.500 -0.000 0.000 1.002 2 K HN 0.576 8.826 8.250 -0.000 0.000 0.597 3 D N -1.422 118.978 120.400 -0.000 0.000 2.494 3 D HA 0.346 4.986 4.640 -0.000 0.000 0.256 3 D C 0.115 176.415 176.300 -0.000 0.000 1.197 3 D CA -0.640 53.360 54.000 -0.000 0.000 1.096 3 D CB 0.188 40.988 40.800 -0.000 0.000 1.191 3 D HN -0.038 8.332 8.370 -0.000 0.000 0.608 4 S N -1.916 113.784 115.700 -0.000 0.000 2.690 4 S HA 0.535 5.005 4.470 -0.000 0.000 0.285 4 S C 0.145 174.745 174.600 -0.000 0.000 1.135 4 S CA -0.503 57.697 58.200 -0.000 0.000 1.020 4 S CB 1.425 64.625 63.200 -0.000 0.000 1.159 4 S HN 0.751 9.061 8.310 -0.000 0.000 0.534 5 C N -1.259 118.041 119.300 -0.000 0.000 3.779 5 C HA 0.186 4.646 4.460 -0.000 0.000 0.345 5 C C -0.106 174.884 174.990 -0.000 0.000 1.743 5 C CA -0.194 58.824 59.018 -0.000 0.000 1.831 5 C CB -0.815 26.925 27.740 -0.000 0.000 2.057 5 C HN 0.822 9.052 8.230 -0.000 0.000 0.504 6 Q N 0.529 120.329 119.800 -0.000 0.000 2.492 6 Q HA 0.358 4.698 4.340 -0.000 0.000 0.238 6 Q C 1.128 177.128 176.000 -0.000 0.000 1.045 6 Q CA 1.004 56.807 55.803 -0.000 0.000 0.934 6 Q CB 0.076 28.814 28.738 -0.000 0.000 1.276 6 Q HN 0.907 9.177 8.270 -0.000 0.000 0.521 7 G N 1.365 110.165 108.800 -0.000 0.000 2.393 7 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.304 7 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.304 7 G C 0.467 175.367 174.900 -0.000 0.000 0.977 7 G CA 1.078 46.178 45.100 -0.000 0.000 0.803 7 G HN 0.814 9.104 8.290 -0.000 0.000 0.511 8 D N -0.532 119.868 120.400 -0.000 0.000 2.423 8 D HA 0.064 4.704 4.640 -0.000 0.000 0.208 8 D C 1.810 178.110 176.300 -0.000 0.000 1.068 8 D CA 0.774 54.774 54.000 -0.000 0.000 0.860 8 D CB 0.073 40.873 40.800 -0.000 0.000 0.992 8 D HN 0.518 8.888 8.370 -0.000 0.000 0.504 9 S N 0.000 115.700 115.700 -0.000 0.000 2.498 9 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 9 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 9 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 9 S HN 0.000 8.310 8.310 -0.000 0.000 0.517