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 1vwl_1_P DATA FIRST_RESID 1 DATA SEQUENCE CXHPQGPPK 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 4.465 4.460 0.008 0.000 0.325 1 C C 0.000 174.993 174.990 0.005 0.000 1.270 1 C CA 0.000 59.022 59.018 0.007 0.000 1.963 1 C CB 0.000 27.744 27.740 0.006 0.000 2.134 4 P HA -0.097 4.291 4.420 -0.053 0.000 0.229 4 P C -0.529 176.811 177.300 0.067 0.000 1.150 4 P CA 0.917 63.953 63.100 -0.106 0.000 0.765 4 P CB 0.324 31.918 31.700 -0.176 0.000 0.783 5 Q N -0.817 119.177 119.800 0.324 0.000 2.354 5 Q HA 0.013 4.434 4.340 0.135 0.000 0.203 5 Q C 0.727 176.802 176.000 0.126 0.000 0.933 5 Q CA 0.432 56.370 55.803 0.225 0.000 0.901 5 Q CB 0.858 29.723 28.738 0.210 0.000 1.007 5 Q HN -0.222 8.439 8.270 0.776 0.075 0.495 6 G N 0.639 109.521 108.800 0.136 0.000 2.543 6 G HA2 0.259 4.247 3.960 0.048 0.000 0.290 6 G HA3 0.259 4.260 3.960 0.068 0.000 0.290 6 G C -1.715 173.213 174.900 0.046 0.000 1.310 6 G CA -1.393 43.748 45.100 0.068 0.000 1.025 6 G HN -0.626 7.759 8.290 0.206 0.028 0.502 7 P HA 0.287 4.719 4.420 0.019 0.000 0.277 7 P C -1.719 175.592 177.300 0.018 0.000 1.276 7 P CA -0.949 62.163 63.100 0.020 0.000 0.788 7 P CB -1.039 30.670 31.700 0.015 0.000 1.114 8 P HA 0.026 4.410 4.420 0.009 0.041 0.330 8 P C -1.379 175.927 177.300 0.009 0.000 1.434 8 P CA -0.280 62.826 63.100 0.009 0.000 0.873 8 P CB 0.325 32.029 31.700 0.006 0.000 2.146 9 K N 0.000 120.403 120.400 0.005 0.000 2.780 9 K HA 0.000 4.423 4.320 0.003 -0.102 0.191 9 K CA 0.000 56.289 56.287 0.003 0.000 0.838 9 K CB 0.000 32.502 32.500 0.003 0.000 1.064 9 K HN 0.000 8.458 8.250 0.006 -0.204 0.543