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 2wp1_1_P DATA FIRST_RESID 15 DATA SEQUENCE APRXQLAT 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 15 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 15 A C 0.000 177.584 177.584 -0.000 0.000 1.274 15 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 15 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 16 P HA 0.735 5.155 4.420 -0.000 0.000 0.272 16 P C -0.061 177.239 177.300 -0.000 0.000 1.230 16 P CA -0.175 62.925 63.100 -0.000 0.000 0.788 16 P CB 0.421 32.121 31.700 -0.000 0.000 0.949 20 L N 1.679 122.902 121.223 -0.000 0.000 2.515 20 L HA 0.342 4.682 4.340 -0.000 0.000 0.281 20 L C 0.991 177.861 176.870 -0.000 0.000 1.131 20 L CA 0.050 54.890 54.840 -0.000 0.000 0.905 20 L CB 0.153 42.212 42.059 -0.000 0.000 1.246 20 L HN 0.848 9.078 8.230 -0.000 0.000 0.463 21 A N 2.833 125.653 122.820 -0.000 0.000 2.364 21 A HA -0.040 4.280 4.320 -0.000 0.000 0.288 21 A C 0.635 178.219 177.584 -0.000 0.000 1.433 21 A CA 1.523 53.560 52.037 -0.000 0.000 0.757 21 A CB -1.999 17.001 19.000 -0.000 0.000 1.098 21 A HN 1.094 9.244 8.150 -0.000 0.000 0.380 22 T N 0.000 114.554 114.554 -0.000 0.000 3.816 22 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 22 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 22 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 22 T HN 0.000 8.240 8.240 -0.000 0.000 0.658