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 3f50_1_B DATA FIRST_RESID 2 DATA SEQUENCE TWEXWDXAIA XYAXRIEXLI XAAQXQQXKN EXALXE 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 0.000 174.702 174.700 0.003 0.000 1.109 2 T CA 0.000 62.101 62.100 0.002 0.000 1.349 2 T CB 0.000 68.869 68.868 0.002 0.000 0.612 3 W N 1.215 122.518 121.300 0.004 0.000 2.487 3 W HA 0.628 5.285 4.660 -0.006 0.000 0.320 3 W C 2.001 178.524 176.519 0.006 0.000 1.149 3 W CA 2.366 59.714 57.345 0.005 0.000 1.342 3 W CB -1.526 27.936 29.460 0.005 0.000 1.200 3 W HN 1.292 nan 8.180 nan 0.000 0.464 10 I N 1.461 122.073 120.570 0.071 0.000 2.233 10 I HA 0.082 4.249 4.170 -0.006 0.000 0.243 10 I C 1.859 178.035 176.117 0.098 0.000 1.093 10 I CA 1.642 63.005 61.300 0.105 0.000 1.380 10 I CB -1.429 36.613 38.000 0.070 0.000 1.067 10 I HN 0.463 nan 8.210 nan 0.000 0.413 17 I N 1.357 121.925 120.570 -0.004 0.000 2.353 17 I HA 0.019 4.186 4.170 -0.006 0.000 0.248 17 I C 0.941 177.038 176.117 -0.034 0.000 1.119 17 I CA 0.787 62.054 61.300 -0.055 0.000 1.417 17 I CB -0.205 37.701 38.000 -0.158 0.000 1.078 17 I HN 0.271 nan 8.210 nan 0.000 0.421 24 A N -0.065 122.756 122.820 0.001 0.000 1.898 24 A HA 0.288 4.605 4.320 -0.006 0.000 0.214 24 A C 1.539 179.122 177.584 -0.001 0.000 1.183 24 A CA 1.840 53.877 52.037 -0.000 0.000 0.622 24 A CB -0.505 18.494 19.000 -0.002 0.000 0.824 24 A HN 0.769 nan 8.150 nan 0.000 0.444 31 N N 0.904 119.604 118.700 0.000 0.000 2.282 31 N HA 0.146 4.883 4.740 -0.006 0.000 0.185 31 N C 0.270 175.780 175.510 -0.000 0.000 1.099 31 N CA 0.067 53.117 53.050 -0.000 0.000 0.878 31 N CB 0.804 39.290 38.487 -0.000 0.000 0.993 31 N HN 0.727 nan 8.380 nan 0.000 0.481 37 E N 0.000 120.200 120.200 0.000 0.000 2.725 37 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 37 E CA 0.000 56.400 56.400 0.000 0.000 0.976 37 E CB 0.000 29.700 29.700 0.000 0.000 0.812 37 E HN 0.000 nan 8.360 nan 0.000 0.440