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 3kze_1_E DATA FIRST_RESID 3 DATA SEQUENCE RKEYYA 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.293 176.300 -0.011 0.000 0.893 3 R CA 0.000 56.105 56.100 0.008 0.000 0.921 3 R CB 0.000 30.301 30.300 0.001 0.000 0.687 4 K N 2.189 122.580 120.400 -0.014 0.000 2.501 4 K HA 0.341 4.661 4.320 -0.000 0.000 0.252 4 K C -1.277 175.216 176.600 -0.178 0.000 0.934 4 K CA -0.703 55.513 56.287 -0.118 0.000 0.797 4 K CB 2.104 34.497 32.500 -0.178 0.000 1.270 4 K HN 0.451 nan 8.250 nan 0.000 0.431 5 E N 1.798 121.835 120.200 -0.272 0.000 2.216 5 E HA 0.298 4.647 4.350 -0.000 0.000 0.279 5 E C -1.471 174.780 176.600 -0.582 0.000 0.997 5 E CA -0.166 56.031 56.400 -0.340 0.000 0.817 5 E CB 0.792 30.296 29.700 -0.326 0.000 1.096 5 E HN 0.289 nan 8.360 nan 0.000 0.393 6 Y N 1.544 121.628 120.300 -0.360 0.000 2.409 6 Y HA 0.406 4.956 4.550 0.000 0.000 0.343 6 Y C -0.857 174.800 175.900 -0.405 0.000 0.973 6 Y CA -0.847 57.108 58.100 -0.242 0.000 1.064 6 Y CB 1.180 39.579 38.460 -0.101 0.000 1.207 6 Y HN 0.457 nan 8.280 nan 0.000 0.452 7 Y N 1.756 122.134 120.300 0.129 0.000 2.328 7 Y HA 0.711 5.260 4.550 -0.000 0.000 0.337 7 Y C 0.292 176.237 175.900 0.074 0.000 0.966 7 Y CA -0.927 57.218 58.100 0.075 0.000 1.136 7 Y CB 1.274 39.755 38.460 0.035 0.000 1.170 7 Y HN 0.699 nan 8.280 nan 0.000 0.470 8 A N 0.000 122.918 122.820 0.163 0.000 2.254 8 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 8 A CA 0.000 52.100 52.037 0.105 0.000 0.836 8 A CB 0.000 19.035 19.000 0.058 0.000 0.831 8 A HN 0.000 nan 8.150 nan 0.000 0.486