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_I DATA FIRST_RESID 8 DATA SEQUENCE GAXXXXXXXX VKXXXXXXXX XXXXXXXHXX XXRPXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XAXMXXXXXX XXXXXVYYCA RMXXXXXXXF DATA SEQUENCE XXXGXXTTXX VS 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 -0.000 0.000 0.244 8 G C 0.000 174.890 174.900 -0.016 0.000 0.946 8 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 94 Y N 0.547 120.643 120.300 -0.341 0.000 2.504 94 Y HA 0.829 5.379 4.550 -0.000 0.000 0.344 94 Y C -0.847 174.804 175.900 -0.416 0.000 1.023 94 Y CA -0.664 57.312 58.100 -0.206 0.000 1.020 94 Y CB 2.286 40.700 38.460 -0.078 0.000 1.282 94 Y HN 0.660 nan 8.280 nan 0.000 0.454 95 Y N 0.431 120.816 120.300 0.141 0.000 2.602 95 Y HA 0.651 5.201 4.550 0.000 0.000 0.342 95 Y C -0.360 175.592 175.900 0.087 0.000 1.029 95 Y CA -1.452 56.691 58.100 0.072 0.000 1.080 95 Y CB 1.800 40.260 38.460 -0.001 0.000 1.284 95 Y HN 0.682 nan 8.280 nan 0.000 0.485 96 C N 0.607 120.042 119.300 0.225 0.000 2.346 96 C HA 0.967 5.427 4.460 -0.000 0.000 0.326 96 C C -0.411 174.669 174.990 0.149 0.000 1.224 96 C CA -0.691 58.430 59.018 0.171 0.000 1.408 96 C CB -0.339 27.475 27.740 0.123 0.000 2.089 96 C HN 0.952 nan 8.230 nan 0.000 0.456 97 A N 5.118 128.039 122.820 0.168 0.000 2.330 97 A HA 0.828 5.148 4.320 -0.000 0.000 0.313 97 A C 0.097 177.859 177.584 0.297 0.000 1.124 97 A CA -0.663 51.469 52.037 0.158 0.000 0.774 97 A CB 0.716 19.683 19.000 -0.055 0.000 1.198 97 A HN 1.142 nan 8.150 nan 0.000 0.465 98 R N 2.933 123.571 120.500 0.231 0.000 2.641 98 R HA 0.691 5.031 4.340 -0.000 0.000 0.269 98 R C -0.203 176.238 176.300 0.235 0.000 1.074 98 R CA -0.171 56.051 56.100 0.203 0.000 1.133 98 R CB 0.716 31.091 30.300 0.125 0.000 1.029 98 R HN 0.804 nan 8.270 nan 0.000 0.488 119 S N 0.000 115.705 115.700 0.008 0.000 2.498 119 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 119 S CA 0.000 nan 58.200 nan 0.000 1.107 119 S CB 0.000 nan 63.200 nan 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517