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 1vwf_1_P DATA FIRST_RESID 1 DATA SEQUENCE CHPQGPPC 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 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 175.006 174.990 0.027 0.000 1.270 1 C CA 0.000 59.038 59.018 0.033 0.000 1.963 1 C CB 0.000 27.748 27.740 0.013 0.000 2.134 2 H N 4.237 123.307 119.070 -0.000 0.000 2.928 2 H HA 0.060 4.616 4.556 -0.000 0.000 0.338 2 H C -0.378 174.950 175.328 -0.000 0.000 1.047 2 H CA -0.135 55.913 56.048 -0.000 0.000 1.435 2 H CB 1.446 31.208 29.762 -0.000 0.000 1.428 2 H HN 0.182 8.557 8.280 0.160 0.000 0.590 3 P HA -0.179 4.241 4.420 -0.000 0.000 0.221 3 P C 0.250 177.601 177.300 0.084 0.000 1.145 3 P CA 1.475 64.516 63.100 -0.098 0.000 0.795 3 P CB 0.155 31.748 31.700 -0.178 0.000 0.775 4 Q N -0.735 119.275 119.800 0.351 0.000 2.224 4 Q HA -0.151 4.189 4.340 -0.000 0.000 0.203 4 Q C 0.975 177.049 176.000 0.123 0.000 0.970 4 Q CA 0.696 56.632 55.803 0.223 0.000 0.865 4 Q CB 0.592 29.433 28.738 0.172 0.000 0.922 4 Q HN 0.011 8.788 8.270 0.918 0.043 0.445 5 G N 0.591 109.473 108.800 0.136 0.000 2.547 5 G HA2 0.102 4.062 3.960 -0.000 0.000 0.291 5 G HA3 0.102 4.062 3.960 -0.000 0.000 0.291 5 G C -2.504 172.424 174.900 0.048 0.000 1.211 5 G CA -1.075 44.068 45.100 0.072 0.000 0.950 5 G HN -0.429 7.819 8.290 0.199 0.162 0.504 6 P HA 0.404 4.824 4.420 -0.000 0.000 0.294 6 P C -1.890 175.421 177.300 0.018 0.000 1.294 6 P CA -1.212 61.901 63.100 0.021 0.000 0.827 6 P CB 1.167 32.877 31.700 0.016 0.000 0.992 7 P HA 0.185 4.605 4.420 -0.000 0.000 0.328 7 P C -0.430 176.876 177.300 0.009 0.000 1.305 7 P CA -0.277 62.829 63.100 0.011 0.000 0.745 7 P CB 0.799 32.503 31.700 0.006 0.000 1.462 8 C N 0.000 119.301 119.300 0.002 0.000 2.653 8 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 8 C CA 0.000 59.014 59.018 -0.006 0.000 1.963 8 C CB 0.000 27.735 27.740 -0.009 0.000 2.134 8 C HN 0.000 8.232 8.230 0.003 0.000 0.568