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 1oau_1_K DATA FIRST_RESID 8 DATA SEQUENCE GAXXXXXXXX VKXXXXXXXX XXXXXXXXXX XXRPXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XAXMXXXXXX XXXXXVYYCA RMXXXXXXXX DATA SEQUENCE DXWGXXTTXX VXS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 8 G C 0.000 174.892 174.900 -0.013 0.000 0.946 8 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 94 Y N 0.562 120.723 120.300 -0.232 0.000 2.504 94 Y HA 0.841 5.391 4.550 -0.000 0.000 0.344 94 Y C -0.663 175.023 175.900 -0.355 0.000 1.023 94 Y CA -0.611 57.423 58.100 -0.110 0.000 1.020 94 Y CB 2.242 40.664 38.460 -0.063 0.000 1.282 94 Y HN 0.678 nan 8.280 nan 0.000 0.454 95 Y N 0.106 120.502 120.300 0.160 0.000 2.857 95 Y HA 0.757 5.306 4.550 -0.000 0.000 0.318 95 Y C -0.277 175.573 175.900 -0.084 0.000 1.313 95 Y CA -1.297 56.842 58.100 0.065 0.000 1.117 95 Y CB 1.884 40.437 38.460 0.155 0.000 1.344 95 Y HN 0.696 nan 8.280 nan 0.000 0.525 96 C N 0.073 119.364 119.300 -0.016 0.000 3.181 96 C HA 0.976 5.436 4.460 -0.001 0.000 0.362 96 C C -0.860 173.939 174.990 -0.319 0.000 1.125 96 C CA -0.715 58.185 59.018 -0.196 0.000 1.265 96 C CB 0.697 28.386 27.740 -0.086 0.000 1.632 96 C HN 1.208 nan 8.230 nan 0.000 0.525 97 A N 2.415 124.977 122.820 -0.430 0.000 2.567 97 A HA 1.048 5.367 4.320 -0.001 0.000 0.289 97 A C -0.978 176.482 177.584 -0.207 0.000 1.177 97 A CA -0.991 50.820 52.037 -0.376 0.000 0.694 97 A CB 1.396 19.919 19.000 -0.795 0.000 1.292 97 A HN 1.285 nan 8.150 nan 0.000 0.425 98 R N -1.626 118.811 120.500 -0.104 0.000 2.732 98 R HA 0.945 5.284 4.340 -0.001 0.000 0.278 98 R C -0.233 176.057 176.300 -0.017 0.000 0.976 98 R CA 0.077 56.147 56.100 -0.050 0.000 0.963 98 R CB 1.419 31.708 30.300 -0.018 0.000 1.150 98 R HN 2.044 nan 8.270 nan 0.000 0.478 120 S N 0.000 115.704 115.700 0.006 0.000 2.498 120 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 120 S CA 0.000 58.203 58.200 0.005 0.000 1.107 120 S CB 0.000 63.203 63.200 0.004 0.000 0.593 120 S HN 0.000 nan 8.310 nan 0.000 0.517