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 1uef_1_C DATA FIRST_RESID 2 DATA SEQUENCE TWIENKLXGM 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.725 174.700 0.042 0.000 1.109 2 T CA 0.000 62.158 62.100 0.097 0.000 1.349 2 T CB 0.000 69.039 68.868 0.285 0.000 0.612 3 W N 2.677 123.977 121.300 -0.000 0.000 2.576 3 W HA 0.816 5.476 4.660 -0.000 0.000 0.360 3 W C -0.579 175.940 176.519 -0.000 0.000 1.109 3 W CA -1.097 56.248 57.345 -0.000 0.000 1.237 3 W CB 0.967 30.427 29.460 -0.000 0.000 1.369 3 W HN 0.547 nan 8.180 nan 0.000 0.609 4 I N -1.528 119.201 120.570 0.266 0.000 2.827 4 I HA 0.544 4.725 4.170 0.017 0.000 0.298 4 I C -0.835 175.380 176.117 0.163 0.000 1.235 4 I CA -1.421 59.973 61.300 0.157 0.000 1.021 4 I CB 1.881 39.928 38.000 0.078 0.000 1.259 4 I HN 0.141 nan 8.210 nan 0.000 0.427 5 E N 2.468 122.735 120.200 0.112 0.000 2.343 5 E HA 0.313 4.674 4.350 0.017 0.000 0.269 5 E C -0.639 176.003 176.600 0.070 0.000 1.047 5 E CA 0.031 56.486 56.400 0.092 0.000 0.874 5 E CB 0.634 30.369 29.700 0.058 0.000 1.033 5 E HN 0.607 nan 8.360 nan 0.000 0.409 6 N N 2.460 121.199 118.700 0.064 0.000 2.645 6 N HA 0.059 4.810 4.740 0.017 0.000 0.233 6 N C -0.027 175.503 175.510 0.032 0.000 1.058 6 N CA -0.146 52.930 53.050 0.045 0.000 0.942 6 N CB 0.347 38.861 38.487 0.045 0.000 1.210 6 N HN 0.222 nan 8.380 nan 0.000 0.512 7 K N 1.766 122.182 120.400 0.027 0.000 2.173 7 K HA -0.076 4.254 4.320 0.017 0.000 0.207 7 K C 0.871 177.481 176.600 0.017 0.000 1.046 7 K CA 0.745 57.044 56.287 0.020 0.000 0.929 7 K CB -0.276 32.234 32.500 0.017 0.000 0.720 7 K HN 0.527 nan 8.250 nan 0.000 0.453 11 M N 0.000 119.605 119.600 0.008 0.000 2.572 11 M HA 0.000 4.490 4.480 0.017 0.000 0.227 11 M CA 0.000 55.304 55.300 0.007 0.000 0.988 11 M CB 0.000 32.604 32.600 0.007 0.000 1.302 11 M HN 0.000 nan 8.290 nan 0.000 0.411