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 2peh_1_D DATA FIRST_RESID 334 DATA SEQUENCE RKSRWDETP 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 334 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 334 R C 0.000 176.309 176.300 0.015 0.000 0.893 334 R CA 0.000 56.104 56.100 0.007 0.000 0.921 334 R CB 0.000 30.302 30.300 0.004 0.000 0.687 335 K N 0.290 120.703 120.400 0.022 0.000 5.384 335 K HA 0.131 4.451 4.320 0.001 0.000 0.808 335 K C 0.195 176.812 176.600 0.029 0.000 1.522 335 K CA 0.909 57.211 56.287 0.025 0.000 1.573 335 K CB -1.939 30.570 32.500 0.015 0.000 2.342 335 K HN 2.399 10.649 8.250 -0.000 0.000 0.297 336 S N 0.372 116.106 115.700 0.056 0.000 2.563 336 S HA 0.248 4.718 4.470 0.001 0.000 0.284 336 S C 1.463 176.085 174.600 0.037 0.000 1.331 336 S CA 0.301 58.548 58.200 0.079 0.000 1.047 336 S CB 0.492 63.799 63.200 0.179 0.000 0.859 336 S HN 0.611 8.921 8.310 -0.000 0.000 0.514 337 R N 2.084 122.554 120.500 -0.049 0.000 2.299 337 R HA 0.055 4.395 4.340 0.001 0.000 0.197 337 R C -0.306 175.901 176.300 -0.154 0.000 0.971 337 R CA 0.073 56.094 56.100 -0.131 0.000 1.030 337 R CB 0.148 30.314 30.300 -0.223 0.000 0.932 337 R HN 0.637 8.907 8.270 -0.000 0.000 0.477 338 W N 2.424 123.724 121.300 -0.000 0.000 2.381 338 W HA -0.038 4.622 4.660 -0.000 0.000 0.321 338 W C 0.178 176.697 176.519 -0.000 0.000 1.407 338 W CA 0.248 57.593 57.345 -0.000 0.000 1.274 338 W CB 0.453 29.913 29.460 -0.000 0.000 1.310 338 W HN 0.151 8.331 8.180 -0.000 0.000 0.551 339 D N 2.267 122.826 120.400 0.266 0.000 2.705 339 D HA -0.233 4.408 4.640 0.001 0.000 0.240 339 D C -0.277 176.073 176.300 0.083 0.000 1.137 339 D CA 0.878 54.968 54.000 0.149 0.000 0.677 339 D CB -0.848 40.035 40.800 0.138 0.000 1.049 339 D HN 0.598 8.968 8.370 -0.000 0.000 0.427 340 E N 0.815 121.041 120.200 0.043 0.000 2.261 340 E HA 0.348 4.698 4.350 0.001 0.000 0.239 340 E C 0.707 177.309 176.600 0.003 0.000 0.991 340 E CA -0.105 56.304 56.400 0.014 0.000 0.847 340 E CB 0.313 30.007 29.700 -0.011 0.000 1.223 340 E HN 0.402 8.762 8.360 -0.000 0.000 0.446 341 T N 3.073 117.635 114.554 0.014 0.000 2.788 341 T HA 0.143 4.493 4.350 0.001 0.000 0.333 341 T C -1.573 173.127 174.700 -0.001 0.000 1.090 341 T CA -0.716 61.389 62.100 0.008 0.000 1.094 341 T CB -0.068 68.807 68.868 0.013 0.000 0.999 341 T HN 0.257 8.497 8.240 -0.000 0.000 0.549 342 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 342 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 342 P CB 0.000 31.695 31.700 -0.009 0.000 0.726