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 1kjg_1_P DATA FIRST_RESID 2 DATA SEQUENCE AETFYVDGA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.502 177.584 -0.136 0.000 1.274 2 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 2 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 3 E N 1.169 121.246 120.200 -0.205 0.000 2.151 3 E HA 0.534 4.879 4.350 -0.008 0.000 0.275 3 E C -1.152 175.054 176.600 -0.657 0.000 0.936 3 E CA -0.252 55.844 56.400 -0.507 0.000 0.777 3 E CB 1.595 30.940 29.700 -0.592 0.000 1.108 3 E HN 0.477 nan 8.360 nan 0.000 0.401 4 T N 3.388 117.554 114.554 -0.645 0.000 2.947 4 T HA 0.325 4.670 4.350 -0.008 0.000 0.337 4 T C 0.108 174.582 174.700 -0.376 0.000 1.139 4 T CA -0.445 61.427 62.100 -0.379 0.000 0.992 4 T CB -0.412 68.354 68.868 -0.169 0.000 1.043 4 T HN 0.250 nan 8.240 nan 0.000 0.498 5 F N 2.909 122.898 119.950 0.066 0.000 2.752 5 F HA 0.266 4.796 4.527 0.005 0.000 0.332 5 F C 0.584 176.434 175.800 0.083 0.000 1.188 5 F CA -1.316 56.719 58.000 0.059 0.000 1.296 5 F CB -0.323 38.693 39.000 0.027 0.000 1.526 5 F HN 0.588 nan 8.300 nan 0.000 0.576 6 Y N 0.890 121.252 120.300 0.104 0.000 2.425 6 Y HA 0.471 5.013 4.550 -0.013 0.000 0.331 6 Y C -0.701 175.248 175.900 0.082 0.000 1.157 6 Y CA -0.611 57.532 58.100 0.072 0.000 1.372 6 Y CB 0.753 39.231 38.460 0.029 0.000 1.253 6 Y HN -0.064 nan 8.280 nan 0.000 0.536 7 V N 6.408 125.946 119.914 -0.627 0.000 2.525 7 V HA 0.160 4.275 4.120 -0.008 0.000 0.299 7 V C -1.109 174.557 176.094 -0.713 0.000 1.034 7 V CA -0.934 61.038 62.300 -0.546 0.000 0.863 7 V CB 1.607 33.307 31.823 -0.205 0.000 0.999 7 V HN 0.784 nan 8.190 nan 0.000 0.423 8 D N 3.664 123.687 120.400 -0.628 0.000 2.359 8 D HA 0.345 4.980 4.640 -0.008 0.000 0.230 8 D C 1.255 177.463 176.300 -0.153 0.000 1.118 8 D CA 0.094 53.892 54.000 -0.337 0.000 0.844 8 D CB 1.843 42.552 40.800 -0.152 0.000 1.059 8 D HN 0.617 nan 8.370 nan 0.000 0.493 9 G N 2.928 111.666 108.800 -0.104 0.000 2.708 9 G HA2 0.138 4.093 3.960 -0.008 0.000 0.210 9 G HA3 0.138 4.093 3.960 -0.008 0.000 0.210 9 G C 0.826 175.706 174.900 -0.033 0.000 1.141 9 G CA 0.500 45.563 45.100 -0.060 0.000 0.788 9 G HN 0.660 nan 8.290 nan 0.000 0.531 10 A N 0.000 122.806 122.820 -0.023 0.000 2.254 10 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 10 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 10 A CB 0.000 19.005 19.000 0.008 0.000 0.831 10 A HN 0.000 nan 8.150 nan 0.000 0.486