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 1skk_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKWWKF 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 K HA 0.000 4.211 4.320 -0.182 0.000 0.191 1 K C 0.000 176.376 176.600 -0.373 0.000 0.988 1 K CA 0.000 56.092 56.287 -0.325 0.000 0.838 1 K CB 0.000 32.301 32.500 -0.331 0.000 1.064 2 K N -1.718 118.265 120.400 -0.695 0.000 2.554 2 K HA 0.182 4.362 4.320 -0.234 0.000 0.211 2 K C -2.071 174.291 176.600 -0.397 0.000 1.226 2 K CA 0.156 56.148 56.287 -0.491 0.000 1.025 2 K CB 1.985 34.276 32.500 -0.348 0.000 1.021 2 K HN -0.369 7.118 8.250 -1.272 0.000 0.600 3 W N -2.087 119.324 121.300 0.185 0.000 3.425 3 W HA 0.060 4.816 4.660 0.161 0.000 0.318 3 W C -1.033 175.682 176.519 0.327 0.000 1.201 3 W CA -1.023 56.448 57.345 0.211 0.000 1.212 3 W CB 0.029 29.600 29.460 0.187 0.000 1.355 3 W HN -0.325 7.348 8.180 -0.845 0.000 0.515 4 W N 3.255 124.666 121.300 0.185 0.000 1.974 4 W HA -0.396 4.267 4.660 0.004 0.000 0.229 4 W C -0.623 175.805 176.519 -0.152 0.000 0.863 4 W CA 1.525 58.878 57.345 0.014 0.000 0.924 4 W CB -0.331 29.154 29.460 0.042 0.000 0.948 4 W HN -0.110 8.336 8.180 0.444 0.000 0.511 5 K N 1.225 121.182 120.400 -0.738 0.000 2.790 5 K HA 0.001 4.006 4.320 -0.524 0.000 0.229 5 K C -0.895 175.379 176.600 -0.544 0.000 1.040 5 K CA 0.150 55.958 56.287 -0.799 0.000 1.211 5 K CB -0.546 31.263 32.500 -1.151 0.000 1.002 5 K HN -0.220 7.305 8.250 -1.208 0.000 0.479 6 F N 0.000 119.893 119.950 -0.095 0.000 2.286 6 F HA 0.000 4.395 4.527 -0.149 0.042 0.279 6 F CA 0.000 57.881 58.000 -0.198 0.000 1.383 6 F CB 0.000 38.907 39.000 -0.155 0.000 1.145 6 F HN 0.000 8.100 8.300 -0.097 0.142 0.574