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 1ox9_1_K DATA FIRST_RESID 1 DATA SEQUENCE AANDENYA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.002 19.000 0.004 0.000 0.831 2 A N 0.470 123.293 122.820 0.005 0.000 1.933 2 A HA 0.069 4.389 4.320 0.000 0.000 0.218 2 A C 0.973 178.563 177.584 0.011 0.000 1.175 2 A CA 1.798 53.839 52.037 0.007 0.000 0.628 2 A CB -0.791 18.211 19.000 0.004 0.000 0.814 2 A HN 1.279 nan 8.150 nan 0.000 0.444 3 N N 0.770 119.477 118.700 0.012 0.000 2.476 3 N HA 0.168 4.908 4.740 0.000 0.000 0.275 3 N C -1.275 174.252 175.510 0.027 0.000 1.190 3 N CA -0.527 52.536 53.050 0.022 0.000 0.977 3 N CB 0.464 38.961 38.487 0.018 0.000 1.200 3 N HN 0.123 nan 8.380 nan 0.000 0.515 4 D N 0.073 120.497 120.400 0.041 0.000 2.371 4 D HA 0.044 4.684 4.640 0.000 0.000 0.242 4 D C 1.087 177.413 176.300 0.044 0.000 1.218 4 D CA -0.220 53.804 54.000 0.040 0.000 0.945 4 D CB 0.884 41.712 40.800 0.045 0.000 1.137 4 D HN 0.494 nan 8.370 nan 0.000 0.464 5 E N 0.048 120.269 120.200 0.035 0.000 2.208 5 E HA -0.030 4.320 4.350 0.000 0.000 0.193 5 E C -0.071 176.557 176.600 0.047 0.000 0.988 5 E CA 0.867 57.288 56.400 0.034 0.000 0.828 5 E CB 0.152 29.866 29.700 0.023 0.000 0.763 5 E HN 0.346 nan 8.360 nan 0.000 0.478 6 N N -0.112 118.622 118.700 0.057 0.000 2.296 6 N HA 0.048 4.788 4.740 0.000 0.000 0.294 6 N C -0.917 174.660 175.510 0.113 0.000 1.033 6 N CA -0.340 52.753 53.050 0.072 0.000 0.839 6 N CB 1.420 39.930 38.487 0.037 0.000 1.395 6 N HN -0.009 nan 8.380 nan 0.000 0.479 7 Y N 1.835 122.135 120.300 -0.000 0.000 2.645 7 Y HA 0.408 4.958 4.550 -0.000 0.000 0.307 7 Y C 0.637 176.537 175.900 -0.000 0.000 1.151 7 Y CA -0.640 57.460 58.100 -0.000 0.000 1.291 7 Y CB -0.446 38.014 38.460 -0.000 0.000 1.135 7 Y HN 0.626 nan 8.280 nan 0.000 0.523 8 A N 0.000 122.786 122.820 -0.056 0.000 2.254 8 A HA 0.000 4.320 4.320 0.000 0.000 0.244 8 A CA 0.000 51.983 52.037 -0.090 0.000 0.836 8 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 8 A HN 0.000 nan 8.150 nan 0.000 0.486