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 1vwo_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 4.599 4.570 0.049 0.000 0.325 1 c C 0.000 174.115 174.090 0.042 0.000 1.270 1 c CA 0.000 56.352 56.329 0.039 0.000 1.963 1 c CB 0.000 42.519 42.510 0.015 0.000 2.134 2 H N 4.192 123.262 119.070 -0.000 0.000 2.964 2 H HA 0.118 4.674 4.556 -0.000 0.000 0.328 2 H C 0.302 175.630 175.328 -0.000 0.000 1.030 2 H CA 0.344 56.392 56.048 -0.000 0.000 1.445 2 H CB 1.267 31.029 29.762 -0.000 0.000 1.449 2 H HN -0.001 8.377 8.280 0.163 0.000 0.581 3 P HA -0.234 4.362 4.420 -0.088 -0.229 0.221 3 P C 0.090 177.416 177.300 0.044 0.000 1.141 3 P CA 1.623 64.620 63.100 -0.172 0.000 0.794 3 P CB 0.141 31.680 31.700 -0.269 0.000 0.764 4 Q N -1.411 118.596 119.800 0.346 0.000 2.424 4 Q HA -0.009 4.413 4.340 0.137 0.000 0.204 4 Q C 0.391 176.468 176.000 0.128 0.000 0.933 4 Q CA 0.226 56.170 55.803 0.235 0.000 0.929 4 Q CB 1.082 29.962 28.738 0.237 0.000 1.037 4 Q HN -0.051 8.695 8.270 0.913 0.071 0.511 5 G N 0.868 109.746 108.800 0.130 0.000 2.613 5 G HA2 0.348 4.338 3.960 0.049 0.000 0.303 5 G HA3 0.348 4.348 3.960 0.067 0.000 0.303 5 G C -2.494 172.433 174.900 0.045 0.000 1.312 5 G CA -1.585 43.555 45.100 0.067 0.000 1.036 5 G HN -0.196 8.047 8.290 0.180 0.155 0.513 6 P HA 0.414 4.845 4.420 0.019 0.000 0.293 6 P C -1.482 175.828 177.300 0.018 0.000 1.291 6 P CA -1.949 61.163 63.100 0.020 0.000 0.867 6 P CB 0.179 31.888 31.700 0.015 0.000 1.074 7 P HA 0.001 4.426 4.420 0.009 0.000 0.337 7 P C -0.222 177.082 177.300 0.008 0.000 1.404 7 P CA -0.122 62.983 63.100 0.009 0.000 0.864 7 P CB 0.289 31.992 31.700 0.005 0.000 2.124 8 c N 0.000 118.600 118.600 0.000 0.000 2.653 8 c HA 0.000 4.563 4.570 -0.011 0.000 0.325 8 c CA 0.000 56.324 56.329 -0.009 0.000 1.963 8 c CB 0.000 42.505 42.510 -0.009 0.000 2.134 8 c HN 0.000 8.230 8.230 -0.000 0.000 0.568