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 2jkg_1_P DATA FIRST_RESID 0 DATA SEQUENCE PPPPPPPP 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 0 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 0 P C 0.000 177.300 177.300 -0.000 0.000 1.155 0 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 0 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 1 P HA 0.426 4.846 4.420 -0.000 0.000 0.270 1 P C -2.255 175.045 177.300 -0.000 0.000 1.223 1 P CA -0.796 62.303 63.100 -0.000 0.000 0.785 1 P CB -0.286 31.414 31.700 -0.000 0.000 0.923 2 P HA 0.359 4.779 4.420 -0.000 0.000 0.279 2 P C -2.582 174.718 177.300 -0.000 0.000 1.276 2 P CA -1.317 61.783 63.100 -0.000 0.000 0.801 2 P CB -0.776 30.924 31.700 -0.000 0.000 1.127 3 P HA 0.321 4.741 4.420 -0.000 0.000 0.278 3 P C -2.270 175.030 177.300 -0.000 0.000 1.238 3 P CA -1.365 61.735 63.100 -0.000 0.000 0.794 3 P CB -1.037 30.663 31.700 -0.000 0.000 0.955 4 P HA 0.226 4.646 4.420 -0.000 0.000 0.269 4 P C -2.444 174.856 177.300 -0.000 0.000 1.215 4 P CA -0.882 62.218 63.100 -0.000 0.000 0.780 4 P CB -0.924 30.776 31.700 -0.000 0.000 0.898 5 P HA 0.294 4.714 4.420 -0.000 0.000 0.274 5 P C -2.304 174.996 177.300 -0.000 0.000 1.237 5 P CA -1.134 61.966 63.100 -0.000 0.000 0.793 5 P CB -1.208 30.492 31.700 -0.000 0.000 0.977 6 P HA 0.176 4.596 4.420 -0.000 0.000 0.269 6 P C -2.203 175.097 177.300 -0.000 0.000 1.217 6 P CA -0.655 62.445 63.100 -0.000 0.000 0.783 6 P CB -1.057 30.643 31.700 -0.000 0.000 0.898 7 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 7 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 7 P CB 0.000 31.700 31.700 -0.000 0.000 0.726