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 2axf_1_C DATA FIRST_RESID 1 DATA SEQUENCE APQPAPENAY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 P HA 0.604 nan 4.420 nan 0.000 0.279 2 P C -0.352 176.952 177.300 0.007 0.000 1.276 2 P CA -0.383 62.721 63.100 0.007 0.000 0.801 2 P CB 0.530 32.235 31.700 0.009 0.000 1.127 3 Q N 0.940 120.745 119.800 0.008 0.000 2.330 3 Q HA 0.161 4.501 4.340 0.000 0.000 0.279 3 Q C -2.048 173.956 176.000 0.006 0.000 1.024 3 Q CA -0.742 55.065 55.803 0.006 0.000 0.900 3 Q CB -0.572 28.170 28.738 0.007 0.000 1.221 3 Q HN 0.239 nan 8.270 nan 0.000 0.396 4 P HA 0.190 nan 4.420 nan 0.000 0.267 4 P C -1.563 175.740 177.300 0.006 0.000 1.200 4 P CA -0.002 63.100 63.100 0.004 0.000 0.772 4 P CB 0.943 32.645 31.700 0.002 0.000 0.855 5 A N 2.915 125.739 122.820 0.007 0.000 2.330 5 A HA 0.738 5.058 4.320 0.000 0.000 0.329 5 A C -2.140 175.448 177.584 0.007 0.000 1.135 5 A CA -1.109 50.934 52.037 0.009 0.000 0.817 5 A CB -0.205 18.802 19.000 0.012 0.000 1.269 5 A HN 0.543 nan 8.150 nan 0.000 0.469 6 P HA 0.363 nan 4.420 nan 0.000 0.279 6 P C -0.651 176.656 177.300 0.011 0.000 1.239 6 P CA -0.134 62.973 63.100 0.012 0.000 0.789 6 P CB 0.978 32.684 31.700 0.011 0.000 0.933 7 E N 1.053 121.263 120.200 0.018 0.000 2.312 7 E HA 0.191 4.541 4.350 0.000 0.000 0.259 7 E C -0.114 176.493 176.600 0.013 0.000 1.122 7 E CA -0.735 55.673 56.400 0.013 0.000 0.922 7 E CB 0.744 30.460 29.700 0.027 0.000 1.109 7 E HN 0.451 nan 8.360 nan 0.000 0.442 8 N N -0.239 118.455 118.700 -0.009 0.000 2.514 8 N HA 0.246 4.986 4.740 0.000 0.000 0.277 8 N C -0.994 174.525 175.510 0.014 0.000 1.126 8 N CA -0.123 52.920 53.050 -0.010 0.000 0.978 8 N CB 0.843 39.305 38.487 -0.041 0.000 1.106 8 N HN 0.522 nan 8.380 nan 0.000 0.461 9 A N 2.236 125.088 122.820 0.054 0.000 2.406 9 A HA 0.215 4.536 4.320 0.000 0.000 0.243 9 A C -0.499 177.173 177.584 0.146 0.000 1.082 9 A CA -0.021 52.098 52.037 0.137 0.000 0.786 9 A CB -0.017 19.044 19.000 0.101 0.000 1.029 9 A HN 0.699 nan 8.150 nan 0.000 0.495 10 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 10 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 10 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 10 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 10 Y HN 0.000 nan 8.280 nan 0.000 0.758