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 1ky6_1_P DATA FIRST_RESID 375 DATA SEQUENCE FSDPWGG 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 375 F HA 0.000 nan 4.527 nan 0.000 0.279 375 F C 0.000 175.796 175.800 -0.007 0.000 0.967 375 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 375 F CB 0.000 38.993 39.000 -0.011 0.000 1.145 376 S N 0.359 116.159 115.700 0.167 0.000 2.565 376 S HA 0.321 4.794 4.470 0.006 0.000 0.276 376 S C -0.563 174.100 174.600 0.105 0.000 1.326 376 S CA -0.421 57.813 58.200 0.057 0.000 1.045 376 S CB 1.160 64.392 63.200 0.054 0.000 0.918 376 S HN 0.842 nan 8.310 nan 0.000 0.505 377 D N 2.862 123.267 120.400 0.008 0.000 2.371 377 D HA 0.221 4.865 4.640 0.006 0.000 0.256 377 D C -0.770 175.537 176.300 0.012 0.000 1.193 377 D CA -2.077 51.948 54.000 0.042 0.000 0.881 377 D CB 1.073 41.897 40.800 0.039 0.000 1.143 377 D HN 0.356 nan 8.370 nan 0.000 0.473 378 P HA -0.104 nan 4.420 nan 0.000 0.222 378 P C 0.677 177.724 177.300 -0.421 0.000 1.147 378 P CA 0.987 63.888 63.100 -0.332 0.000 0.790 378 P CB -0.009 31.363 31.700 -0.547 0.000 0.780 379 W N 0.148 121.474 121.300 0.042 0.000 3.290 379 W HA 0.365 5.025 4.660 0.001 0.000 0.287 379 W C 1.293 177.822 176.519 0.016 0.000 1.288 379 W CA -0.154 57.207 57.345 0.026 0.000 1.725 379 W CB 0.102 29.575 29.460 0.023 0.000 1.103 379 W HN -0.033 nan 8.180 nan 0.000 0.670 380 G N 1.013 109.904 108.800 0.152 0.000 4.232 380 G HA2 0.526 4.490 3.960 0.006 0.000 0.304 380 G HA3 0.526 4.490 3.960 0.006 0.000 0.304 380 G C -0.101 174.835 174.900 0.059 0.000 1.295 380 G CA 0.165 45.324 45.100 0.099 0.000 1.398 380 G HN 0.142 nan 8.290 nan 0.000 0.571 381 G N 0.000 108.841 108.800 0.068 0.000 5.446 381 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 381 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 381 G CA 0.000 45.125 45.100 0.042 0.000 0.502 381 G HN 0.000 nan 8.290 nan 0.000 0.925