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 2e4e_1_A DATA FIRST_RESID 1 DATA SEQUENCE GYDPATGTFG 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 4.048 3.960 0.147 0.000 0.244 1 G C 0.000 174.939 174.900 0.065 0.000 0.946 1 G CA 0.000 45.158 45.100 0.097 0.000 0.502 2 Y N 2.608 122.836 120.300 -0.120 0.000 2.632 2 Y HA -0.277 3.916 4.550 -0.596 0.000 0.329 2 Y C -1.123 174.636 175.900 -0.235 0.000 1.174 2 Y CA 0.413 58.283 58.100 -0.383 0.000 1.469 2 Y CB 0.628 38.782 38.460 -0.509 0.000 1.242 2 Y HN -0.204 8.165 8.280 0.149 0.000 0.540 3 D N 8.515 128.420 120.400 -0.824 0.000 2.411 3 D HA 0.297 4.762 4.640 -0.293 0.000 0.225 3 D C -1.403 174.488 176.300 -0.683 0.000 1.156 3 D CA -3.445 50.229 54.000 -0.543 0.000 0.874 3 D CB 1.356 41.938 40.800 -0.364 0.000 1.034 3 D HN -0.282 7.349 8.370 -1.046 0.112 0.502 4 P HA -0.064 4.410 4.420 0.090 0.000 0.220 4 P C -0.207 177.050 177.300 -0.072 0.000 1.152 4 P CA 1.041 64.110 63.100 -0.051 0.000 0.812 4 P CB 0.611 32.352 31.700 0.069 0.000 0.792 5 A N -0.811 121.954 122.820 -0.091 0.000 1.851 5 A HA -0.252 4.046 4.320 -0.037 0.000 0.216 5 A C 1.322 178.862 177.584 -0.073 0.000 1.195 5 A CA 2.657 54.656 52.037 -0.063 0.000 0.622 5 A CB -1.050 17.916 19.000 -0.057 0.000 0.831 5 A HN 0.043 8.130 8.150 -0.105 0.000 0.444 6 T N -3.630 110.856 114.554 -0.113 0.000 3.035 6 T HA -0.065 4.247 4.350 -0.064 0.000 0.259 6 T C 0.816 175.443 174.700 -0.122 0.000 1.078 6 T CA 0.990 63.031 62.100 -0.100 0.000 1.132 6 T CB 0.885 69.694 68.868 -0.098 0.000 0.900 6 T HN -0.359 7.794 8.240 -0.146 0.000 0.480 7 G N 3.236 111.895 108.800 -0.236 0.000 2.171 7 G HA2 -0.319 3.484 3.960 -0.351 0.000 0.238 7 G HA3 -0.319 3.604 3.960 -0.062 0.000 0.238 7 G C -0.893 173.815 174.900 -0.320 0.000 1.039 7 G CA 0.711 45.660 45.100 -0.250 0.000 0.759 7 G HN -0.039 7.970 8.290 -0.305 0.097 0.501 8 T N 0.898 115.159 114.554 -0.487 0.000 2.747 8 T HA 0.238 4.576 4.350 -0.020 0.000 0.236 8 T C -0.495 173.912 174.700 -0.489 0.000 1.046 8 T CA -1.548 60.404 62.100 -0.246 0.000 1.054 8 T CB 1.405 70.219 68.868 -0.090 0.000 2.287 8 T HN -0.483 7.425 8.240 -0.553 0.000 0.523 9 F N -0.728 119.109 119.950 -0.189 0.000 2.936 9 F HA 0.185 4.642 4.527 -0.116 0.000 0.334 9 F C -1.577 174.183 175.800 -0.067 0.000 1.170 9 F CA -0.655 57.292 58.000 -0.088 0.000 1.104 9 F CB 2.361 41.377 39.000 0.026 0.000 1.216 9 F HN 0.167 8.520 8.300 0.088 0.000 0.518 10 G N 0.000 108.816 108.800 0.027 0.000 5.446 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.990 3.960 0.051 0.000 0.244 10 G CA 0.000 45.108 45.100 0.014 0.000 0.502 10 G HN 0.000 8.267 8.290 -0.038 0.000 0.925