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 3m5n_1_F DATA FIRST_RESID 1 DATA SEQUENCE SECTTPC 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 E N 2.347 122.547 120.200 -0.000 0.000 2.417 2 E HA 0.160 4.510 4.350 -0.000 0.000 0.261 2 E C -0.636 175.964 176.600 -0.000 0.000 1.000 2 E CA 0.346 56.746 56.400 -0.000 0.000 0.919 2 E CB 0.520 30.220 29.700 -0.000 0.000 0.955 2 E HN 0.538 8.898 8.360 -0.000 0.000 0.455 3 C N 3.164 122.464 119.300 -0.000 0.000 2.346 3 C HA 0.232 4.692 4.460 -0.000 0.000 0.326 3 C C 0.195 175.185 174.990 -0.000 0.000 1.224 3 C CA -0.756 58.262 59.018 -0.000 0.000 1.408 3 C CB 0.960 28.700 27.740 -0.000 0.000 2.089 3 C HN 0.593 8.823 8.230 -0.000 0.000 0.456 4 T N 3.190 117.744 114.554 -0.000 0.000 2.737 4 T HA 0.275 4.625 4.350 -0.000 0.000 0.296 4 T C 0.250 174.950 174.700 -0.000 0.000 0.922 4 T CA 0.276 62.376 62.100 -0.000 0.000 1.079 4 T CB 0.220 69.088 68.868 -0.000 0.000 0.892 4 T HN 0.690 8.930 8.240 -0.000 0.000 0.514 5 T N 5.896 120.450 114.554 -0.000 0.000 2.788 5 T HA 0.397 4.747 4.350 -0.000 0.000 0.296 5 T C -2.155 172.545 174.700 -0.000 0.000 1.009 5 T CA -1.246 60.854 62.100 -0.000 0.000 0.949 5 T CB 0.791 69.659 68.868 -0.000 0.000 0.946 5 T HN 0.316 8.556 8.240 -0.000 0.000 0.453 6 P HA 0.280 4.700 4.420 -0.000 0.000 0.264 6 P C -0.423 176.877 177.300 -0.000 0.000 1.193 6 P CA -0.336 62.764 63.100 -0.000 0.000 0.763 6 P CB 0.281 31.981 31.700 -0.000 0.000 0.810 7 C N 0.000 119.300 119.300 -0.000 0.000 2.653 7 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 7 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 7 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 7 C HN 0.000 8.230 8.230 -0.000 0.000 0.568