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_A 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 3.966 3.960 0.010 0.000 0.244 1 G C 0.000 174.915 174.900 0.025 0.000 0.946 1 G CA 0.000 45.109 45.100 0.016 0.000 0.502 2 P HA 0.199 4.638 4.420 0.032 0.000 0.282 2 P C -0.243 177.088 177.300 0.050 0.000 1.286 2 P CA -0.915 62.212 63.100 0.045 0.000 0.777 2 P CB 0.732 32.471 31.700 0.065 0.000 1.184 3 S N -1.027 114.700 115.700 0.046 0.000 2.402 3 S HA -0.253 4.234 4.470 0.028 0.000 0.229 3 S C 0.223 174.848 174.600 0.041 0.000 1.021 3 S CA 1.668 59.889 58.200 0.035 0.000 0.974 3 S CB 0.287 63.503 63.200 0.027 0.000 0.800 3 S HN 0.121 8.458 8.310 0.045 0.000 0.484 4 Q N 1.736 121.576 119.800 0.066 0.000 2.392 4 Q HA 0.183 4.530 4.340 0.012 0.000 0.262 4 Q C -1.835 174.205 176.000 0.067 0.000 1.003 4 Q CA -0.747 55.090 55.803 0.057 0.000 0.888 4 Q CB 0.188 28.985 28.738 0.099 0.000 1.260 4 Q HN -0.130 8.175 8.270 0.083 0.014 0.435 5 P HA 0.091 4.535 4.420 0.039 0.000 0.286 5 P C -0.766 176.572 177.300 0.064 0.000 1.293 5 P CA -0.732 62.380 63.100 0.020 0.000 0.770 5 P CB 0.528 32.217 31.700 -0.019 0.000 1.206 6 T N -0.024 114.572 114.554 0.070 0.000 2.946 6 T HA -0.174 4.291 4.350 0.193 0.000 0.312 6 T C -0.731 174.041 174.700 0.120 0.000 1.066 6 T CA 1.706 63.881 62.100 0.126 0.000 1.138 6 T CB -0.118 68.791 68.868 0.069 0.000 1.014 6 T HN -0.026 8.239 8.240 0.042 0.000 0.544 7 Y N 4.596 124.896 120.300 -0.000 0.000 2.432 7 Y HA 0.156 4.706 4.550 -0.000 0.000 0.322 7 Y C -0.719 175.181 175.900 -0.000 0.000 1.246 7 Y CA -2.708 55.392 58.100 -0.000 0.000 1.268 7 Y CB 0.379 38.839 38.460 -0.000 0.000 1.276 7 Y HN -0.342 8.164 8.280 0.378 0.000 0.499 8 P HA -0.089 4.366 4.420 0.059 0.000 0.228 8 P C -0.590 176.758 177.300 0.080 0.000 1.151 8 P CA 0.328 63.478 63.100 0.084 0.000 0.770 8 P CB 0.492 32.226 31.700 0.057 0.000 0.786 9 G N 0.000 108.862 108.800 0.103 0.000 5.446 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.986 3.960 0.043 0.000 0.244 9 G CA 0.000 45.133 45.100 0.055 0.000 0.502 9 G HN 0.000 8.338 8.290 0.166 0.052 0.925