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 1o6o_1_E DATA FIRST_RESID 8 DATA SEQUENCE PAFSFGA 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.338 177.300 0.063 0.000 1.155 8 P CA 0.000 63.123 63.100 0.038 0.000 0.800 8 P CB 0.000 31.718 31.700 0.029 0.000 0.726 9 A N 2.071 124.932 122.820 0.067 0.000 2.304 9 A HA 0.678 4.998 4.320 0.000 0.000 0.323 9 A C -0.801 176.870 177.584 0.144 0.000 1.195 9 A CA -0.713 51.393 52.037 0.115 0.000 0.826 9 A CB 0.721 19.785 19.000 0.107 0.000 1.184 9 A HN 0.560 nan 8.150 nan 0.000 0.496 10 F N 3.033 123.013 119.950 0.050 0.000 2.445 10 F HA 0.382 4.909 4.527 -0.000 0.000 0.359 10 F C 0.441 176.281 175.800 0.066 0.000 1.101 10 F CA 0.273 58.280 58.000 0.011 0.000 1.177 10 F CB 0.744 39.739 39.000 -0.007 0.000 1.110 10 F HN 0.481 nan 8.300 nan 0.000 0.522 11 S N 6.172 121.838 115.700 -0.057 0.000 2.541 11 S HA 0.471 4.941 4.470 0.000 0.000 0.283 11 S C -0.877 173.762 174.600 0.065 0.000 1.196 11 S CA -0.406 57.855 58.200 0.103 0.000 1.062 11 S CB 0.809 63.990 63.200 -0.032 0.000 1.009 11 S HN 0.453 nan 8.310 nan 0.000 0.502 12 F N 1.419 121.482 119.950 0.188 0.000 2.421 12 F HA 0.631 5.158 4.527 0.000 0.000 0.337 12 F C 1.391 177.245 175.800 0.090 0.000 1.105 12 F CA 0.367 58.490 58.000 0.205 0.000 1.049 12 F CB 1.265 40.374 39.000 0.181 0.000 1.139 12 F HN 0.810 nan 8.300 nan 0.000 0.479 13 G N 1.519 110.424 108.800 0.175 0.000 2.729 13 G HA2 0.126 4.086 3.960 0.000 0.000 0.216 13 G HA3 0.126 4.086 3.960 0.000 0.000 0.216 13 G C -0.048 174.871 174.900 0.031 0.000 1.252 13 G CA 0.104 45.267 45.100 0.105 0.000 0.751 13 G HN 1.605 nan 8.290 nan 0.000 0.527 14 A N 0.000 122.824 122.820 0.007 0.000 2.254 14 A HA 0.000 4.320 4.320 0.000 0.000 0.244 14 A CA 0.000 nan 52.037 nan 0.000 0.836 14 A CB 0.000 19.000 19.000 0.000 0.000 0.831 14 A HN 0.000 nan 8.150 nan 0.000 0.486