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 2h4b_1_B DATA FIRST_RESID 1 DATA SEQUENCE GPSQPTYPG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.972 3.960 0.021 0.000 0.244 1 G C 0.000 174.911 174.900 0.019 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 P HA 0.234 4.669 4.420 0.025 0.000 0.289 2 P C -0.352 176.974 177.300 0.042 0.000 1.299 2 P CA -0.939 62.183 63.100 0.037 0.000 0.766 2 P CB 1.043 32.775 31.700 0.052 0.000 1.226 3 S N -1.803 113.921 115.700 0.039 0.000 2.383 3 S HA -0.152 4.334 4.470 0.026 0.000 0.227 3 S C 0.568 175.192 174.600 0.040 0.000 1.026 3 S CA 1.506 59.725 58.200 0.032 0.000 0.981 3 S CB 0.165 63.380 63.200 0.025 0.000 0.818 3 S HN 0.180 8.513 8.310 0.038 0.000 0.472 4 Q N 1.048 120.884 119.800 0.060 0.000 2.474 4 Q HA 0.068 4.425 4.340 0.028 0.000 0.256 4 Q C -1.699 174.345 176.000 0.072 0.000 1.048 4 Q CA -0.755 55.085 55.803 0.062 0.000 0.922 4 Q CB -0.223 28.578 28.738 0.105 0.000 1.288 4 Q HN -0.267 8.031 8.270 0.070 0.014 0.484 5 P HA 0.095 4.540 4.420 0.043 0.000 0.293 5 P C -0.897 176.462 177.300 0.099 0.000 1.298 5 P CA -0.621 62.501 63.100 0.035 0.000 0.757 5 P CB 0.478 32.171 31.700 -0.011 0.000 1.262 6 T N -3.228 111.379 114.554 0.088 0.000 2.680 6 T HA -0.130 4.344 4.350 0.207 0.000 0.314 6 T C -0.911 173.906 174.700 0.195 0.000 1.045 6 T CA 1.213 63.404 62.100 0.152 0.000 1.025 6 T CB 0.235 69.152 68.868 0.082 0.000 1.000 6 T HN -0.196 8.072 8.240 0.047 0.000 0.535 7 Y N -0.944 119.356 120.300 -0.000 0.000 2.634 7 Y HA 0.205 4.755 4.550 -0.000 0.000 0.340 7 Y C -1.457 174.443 175.900 -0.000 0.000 1.058 7 Y CA -1.963 56.137 58.100 -0.000 0.000 1.081 7 Y CB 1.229 39.689 38.460 -0.000 0.000 1.295 7 Y HN -0.248 8.202 8.280 0.284 0.000 0.487 8 P HA -0.025 4.437 4.420 0.069 0.000 0.234 8 P C -0.446 176.907 177.300 0.088 0.000 1.167 8 P CA 0.234 63.393 63.100 0.099 0.000 0.763 8 P CB 0.567 32.310 31.700 0.071 0.000 0.835 9 G N 0.000 108.864 108.800 0.107 0.000 5.446 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.982 3.960 0.037 0.000 0.244 9 G CA 0.000 45.129 45.100 0.048 0.000 0.502 9 G HN 0.000 8.323 8.290 0.179 0.075 0.925