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 3hkj_1_F DATA FIRST_RESID 50 DATA SEQUENCE DKYEPFWE 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 50 D HA 0.000 nan 4.640 nan 0.000 0.175 50 D C 0.000 176.269 176.300 -0.051 0.000 2.045 50 D CA 0.000 53.959 54.000 -0.067 0.000 0.868 50 D CB 0.000 40.765 40.800 -0.058 0.000 0.688 51 K N 0.479 120.794 120.400 -0.142 0.000 2.443 51 K HA 0.427 4.747 4.320 -0.000 0.000 0.252 51 K C -1.562 174.946 176.600 -0.152 0.000 0.933 51 K CA -0.521 55.742 56.287 -0.040 0.000 0.792 51 K CB 1.657 34.157 32.500 -0.001 0.000 1.185 51 K HN -0.098 nan 8.250 nan 0.000 0.425 52 Y N 1.260 121.602 120.300 0.071 0.000 2.352 52 Y HA 0.193 4.743 4.550 -0.000 0.000 0.326 52 Y C 0.529 176.506 175.900 0.128 0.000 1.166 52 Y CA -0.550 57.609 58.100 0.099 0.000 1.182 52 Y CB 1.189 39.730 38.460 0.134 0.000 1.216 52 Y HN 0.538 nan 8.280 nan 0.000 0.474 53 E N 3.737 124.093 120.200 0.259 0.000 2.338 53 E HA 0.228 4.577 4.350 -0.000 0.000 0.272 53 E C -2.372 174.429 176.600 0.334 0.000 1.029 53 E CA -1.868 54.663 56.400 0.217 0.000 0.872 53 E CB 0.562 30.355 29.700 0.155 0.000 1.015 53 E HN 0.368 nan 8.360 nan 0.000 0.417 54 P HA 0.001 nan 4.420 nan 0.000 0.266 54 P C -1.128 176.312 177.300 0.234 0.000 1.193 54 P CA 0.474 63.640 63.100 0.109 0.000 0.770 54 P CB 0.194 31.909 31.700 0.026 0.000 0.836 55 F N -1.128 118.890 119.950 0.114 0.000 2.620 55 F HA 0.643 5.169 4.527 -0.001 0.000 0.320 55 F C 0.448 176.406 175.800 0.264 0.000 1.069 55 F CA -1.030 57.066 58.000 0.161 0.000 0.953 55 F CB 0.441 39.547 39.000 0.177 0.000 1.322 55 F HN 0.424 nan 8.300 nan 0.000 0.479 56 W N 0.492 121.943 121.300 0.252 0.000 0.375 56 W HA -0.279 4.381 4.660 -0.000 0.000 0.214 56 W C 0.943 177.505 176.519 0.071 0.000 0.913 56 W CA 3.082 60.513 57.345 0.142 0.000 0.329 56 W CB -1.340 28.200 29.460 0.134 0.000 1.905 56 W HN 1.291 nan 8.180 nan 0.000 1.223 57 E N 0.000 120.324 120.200 0.207 0.000 2.725 57 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 57 E CA 0.000 56.446 56.400 0.077 0.000 0.976 57 E CB 0.000 29.701 29.700 0.001 0.000 0.812 57 E HN 0.000 nan 8.360 nan 0.000 0.440