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 2qyf_1_F DATA FIRST_RESID 1 DATA SEQUENCE SWYSYPPPQR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.354 174.600 -0.411 0.000 1.055 1 S CA 0.000 58.063 58.200 -0.229 0.000 1.107 1 S CB 0.000 63.081 63.200 -0.199 0.000 0.593 2 W N 0.400 121.481 121.300 -0.365 0.000 2.449 2 W HA 0.776 5.435 4.660 -0.001 0.000 0.331 2 W C -0.908 175.282 176.519 -0.548 0.000 1.119 2 W CA -0.144 57.035 57.345 -0.278 0.000 1.240 2 W CB 0.903 30.275 29.460 -0.146 0.000 1.251 2 W HN 0.652 nan 8.180 nan 0.000 0.576 3 Y N 0.780 121.236 120.300 0.260 0.000 2.553 3 Y HA 0.523 5.073 4.550 -0.001 0.000 0.347 3 Y C -0.052 175.960 175.900 0.186 0.000 1.019 3 Y CA -1.258 56.945 58.100 0.171 0.000 1.032 3 Y CB 2.416 40.931 38.460 0.092 0.000 1.284 3 Y HN 0.216 nan 8.280 nan 0.000 0.466 4 S N 1.795 117.685 115.700 0.317 0.000 2.532 4 S HA 0.438 4.907 4.470 -0.002 0.000 0.299 4 S C -1.885 172.883 174.600 0.279 0.000 1.105 4 S CA -0.478 57.866 58.200 0.241 0.000 1.018 4 S CB 0.504 63.803 63.200 0.166 0.000 1.021 4 S HN 0.680 nan 8.310 nan 0.000 0.483 5 Y N 5.544 125.901 120.300 0.094 0.000 2.686 5 Y HA 0.426 4.975 4.550 -0.002 0.000 0.331 5 Y C -2.406 173.523 175.900 0.048 0.000 0.996 5 Y CA -2.574 55.565 58.100 0.065 0.000 1.293 5 Y CB 0.738 39.230 38.460 0.054 0.000 1.092 5 Y HN 0.529 nan 8.280 nan 0.000 0.524 6 P HA 0.138 nan 4.420 nan 0.000 0.268 6 P C -2.430 174.858 177.300 -0.019 0.000 1.204 6 P CA -0.665 62.492 63.100 0.095 0.000 0.768 6 P CB 0.377 32.143 31.700 0.110 0.000 0.842 7 P HA 0.254 nan 4.420 nan 0.000 0.275 7 P C -2.428 174.842 177.300 -0.050 0.000 1.266 7 P CA -1.265 61.755 63.100 -0.133 0.000 0.793 7 P CB -0.789 30.848 31.700 -0.105 0.000 1.074 8 P HA 0.063 nan 4.420 nan 0.000 0.266 8 P C 0.199 177.495 177.300 -0.006 0.000 1.195 8 P CA 0.222 63.316 63.100 -0.010 0.000 0.768 8 P CB 0.151 31.843 31.700 -0.013 0.000 0.838 9 Q N 2.300 122.104 119.800 0.006 0.000 2.535 9 Q HA 0.247 4.586 4.340 -0.002 0.000 0.228 9 Q C 0.348 176.349 176.000 0.001 0.000 1.062 9 Q CA 0.472 56.278 55.803 0.004 0.000 0.967 9 Q CB 0.642 29.386 28.738 0.010 0.000 1.273 9 Q HN 0.473 nan 8.270 nan 0.000 0.554 10 R N 0.000 120.500 120.500 -0.000 0.000 2.786 10 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 10 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 10 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 10 R HN 0.000 nan 8.270 nan 0.000 0.535