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 2w10_1_C DATA FIRST_RESID 3 DATA SEQUENCE PPPRPTAPKP 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 3 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 3 P C 0.000 177.300 177.300 -0.000 0.000 1.155 3 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 3 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 4 P HA 0.324 4.744 4.420 -0.000 0.000 0.269 4 P C -2.330 174.970 177.300 -0.000 0.000 1.217 4 P CA -0.445 62.656 63.100 -0.000 0.000 0.783 4 P CB -0.786 30.914 31.700 -0.000 0.000 0.898 5 P HA 0.077 4.497 4.420 -0.000 0.000 0.267 5 P C -0.053 177.247 177.300 -0.000 0.000 1.200 5 P CA 0.179 63.279 63.100 -0.000 0.000 0.772 5 P CB 0.640 32.340 31.700 -0.000 0.000 0.855 6 R N 2.213 122.713 120.500 -0.000 0.000 2.784 6 R HA 0.195 4.535 4.340 -0.000 0.000 0.266 6 R C -1.784 174.516 176.300 -0.000 0.000 1.044 6 R CA -1.144 54.956 56.100 -0.000 0.000 1.151 6 R CB -0.949 29.351 30.300 -0.000 0.000 1.037 6 R HN 0.419 8.689 8.270 -0.000 0.000 0.478 7 P HA -0.053 4.367 4.420 -0.000 0.000 0.264 7 P C 0.564 177.865 177.300 -0.000 0.000 1.183 7 P CA 0.376 63.476 63.100 -0.000 0.000 0.763 7 P CB 0.631 32.331 31.700 -0.000 0.000 0.807 8 T N -0.672 113.882 114.554 -0.000 0.000 3.043 8 T HA 0.173 4.523 4.350 -0.000 0.000 0.263 8 T C 0.871 175.571 174.700 -0.000 0.000 1.094 8 T CA 0.184 62.284 62.100 -0.000 0.000 1.127 8 T CB -0.148 68.720 68.868 -0.000 0.000 0.905 8 T HN 0.447 8.687 8.240 -0.000 0.000 0.490 9 A N 3.209 126.029 122.820 -0.000 0.000 2.322 9 A HA 0.621 4.941 4.320 -0.000 0.000 0.269 9 A C -1.891 175.693 177.584 -0.000 0.000 1.094 9 A CA -1.545 50.492 52.037 -0.000 0.000 0.807 9 A CB -0.120 18.880 19.000 -0.000 0.000 1.047 9 A HN 0.362 8.512 8.150 -0.000 0.000 0.487 10 P HA 0.237 4.657 4.420 -0.000 0.000 0.274 10 P C -0.672 176.628 177.300 -0.000 0.000 1.237 10 P CA -0.338 62.762 63.100 -0.000 0.000 0.793 10 P CB 0.486 32.186 31.700 -0.000 0.000 0.977 11 K N 1.726 122.126 120.400 -0.000 0.000 2.380 11 K HA 0.213 4.533 4.320 -0.000 0.000 0.267 11 K C -1.301 175.299 176.600 -0.000 0.000 0.990 11 K CA -0.890 55.397 56.287 -0.000 0.000 0.946 11 K CB -0.539 31.961 32.500 -0.000 0.000 0.937 11 K HN 0.515 8.765 8.250 -0.000 0.000 0.491 12 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 12 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 12 P CB 0.000 31.700 31.700 -0.000 0.000 0.726