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 2iuh_1_B DATA FIRST_RESID 201 DATA SEQUENCE TNEXMDMK 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 201 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 201 T C 0.000 174.700 174.700 -0.000 0.000 1.109 201 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 201 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 202 N N 1.043 119.743 118.700 -0.000 0.000 2.399 202 N HA 0.600 5.340 4.740 -0.000 0.000 0.295 202 N C -0.517 174.993 175.510 -0.000 0.000 1.048 202 N CA -0.555 52.495 53.050 -0.000 0.000 0.886 202 N CB 2.631 41.118 38.487 -0.000 0.000 1.185 202 N HN 0.843 9.223 8.380 -0.000 0.000 0.487 206 D N 3.772 124.172 120.400 -0.000 0.000 2.363 206 D HA 0.259 4.899 4.640 -0.000 0.000 0.263 206 D C 0.484 176.784 176.300 -0.000 0.000 1.258 206 D CA 0.112 54.111 54.000 -0.000 0.000 0.907 206 D CB 0.805 41.605 40.800 -0.000 0.000 1.107 206 D HN 0.415 8.785 8.370 -0.000 0.000 0.495 207 M N 2.667 122.267 119.600 -0.000 0.000 2.428 207 M HA 0.123 4.603 4.480 -0.000 0.000 0.239 207 M C 0.770 177.070 176.300 -0.000 0.000 1.121 207 M CA 0.052 55.352 55.300 -0.000 0.000 1.019 207 M CB -0.492 32.108 32.600 -0.000 0.000 1.485 207 M HN 0.204 8.494 8.290 -0.000 0.000 0.484 208 K N 0.000 120.400 120.400 -0.000 0.000 2.780 208 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 208 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 208 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 208 K HN 0.000 8.250 8.250 -0.000 0.000 0.543