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 1tgg_1_B DATA FIRST_RESID 101 DATA SEQUENCE AEXEQXKKEI AYLXKKXKXE ILXEXKKXKQ EIA 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 101 A HA 0.000 nan 4.320 nan 0.000 0.244 101 A C 0.000 177.583 177.584 -0.002 0.000 1.274 101 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 101 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 108 K N 1.345 121.760 120.400 0.026 0.000 2.044 108 K HA -0.400 nan 4.320 nan 0.000 0.210 108 K C 2.033 178.669 176.600 0.060 0.000 1.049 108 K CA 3.458 59.766 56.287 0.034 0.000 0.927 108 K CB 0.187 32.692 32.500 0.008 0.000 0.713 108 K HN -0.151 8.108 8.250 0.016 0.000 0.443 109 E N -2.083 118.141 120.200 0.041 0.000 2.150 109 E HA -0.272 nan 4.350 nan 0.000 0.193 109 E C 2.773 179.437 176.600 0.106 0.000 0.985 109 E CA 2.822 59.260 56.400 0.063 0.000 0.814 109 E CB -0.254 29.462 29.700 0.026 0.000 0.752 109 E HN -0.542 7.831 8.360 0.022 0.000 0.466 110 I N -1.724 118.889 120.570 0.072 0.000 2.406 110 I HA -0.256 nan 4.170 nan 0.000 0.249 110 I C 0.946 177.101 176.117 0.063 0.000 1.122 110 I CA 2.744 64.079 61.300 0.060 0.000 1.431 110 I CB -0.246 37.775 38.000 0.036 0.000 1.087 110 I HN -0.377 7.751 8.210 0.053 0.114 0.424 111 A N -1.409 121.453 122.820 0.071 0.000 1.930 111 A HA -0.198 nan 4.320 nan 0.000 0.217 111 A C 1.496 179.128 177.584 0.080 0.000 1.175 111 A CA 2.583 54.657 52.037 0.061 0.000 0.627 111 A CB -0.213 18.822 19.000 0.058 0.000 0.815 111 A HN 0.023 8.216 8.150 0.071 0.000 0.443 112 Y N -0.228 120.072 120.300 -0.000 0.000 2.114 112 Y HA -0.320 4.230 4.550 -0.000 0.000 0.284 112 Y C 0.200 176.100 175.900 -0.000 0.000 1.143 112 Y CA 2.832 60.932 58.100 -0.000 0.000 1.135 112 Y CB 0.478 38.938 38.460 -0.000 0.000 0.980 112 Y HN -0.487 7.930 8.280 0.229 0.000 0.499 121 I N 1.174 121.729 120.570 -0.025 0.000 2.480 121 I HA -0.223 nan 4.170 nan 0.000 0.251 121 I C 0.350 176.457 176.117 -0.017 0.000 1.124 121 I CA 1.359 62.648 61.300 -0.019 0.000 1.444 121 I CB 0.824 38.813 38.000 -0.018 0.000 1.098 121 I HN -0.510 7.583 8.210 -0.030 0.099 0.428 130 Q N 0.213 120.011 119.800 -0.003 0.000 2.212 130 Q HA -0.031 nan 4.340 nan 0.000 0.199 130 Q C 1.482 177.481 176.000 -0.002 0.000 0.950 130 Q CA 2.369 58.171 55.803 -0.003 0.000 0.863 130 Q CB -0.107 28.630 28.738 -0.003 0.000 0.944 130 Q HN 0.161 8.321 8.270 -0.003 0.108 0.465 131 E N -0.892 119.307 120.200 -0.002 0.000 2.150 131 E HA -0.220 nan 4.350 nan 0.000 0.193 131 E C 1.133 177.732 176.600 -0.002 0.000 0.985 131 E CA 1.728 58.127 56.400 -0.002 0.000 0.814 131 E CB -0.746 28.953 29.700 -0.002 0.000 0.752 131 E HN -0.172 8.187 8.360 -0.003 0.000 0.466 132 I N -1.212 119.356 120.570 -0.002 0.000 2.233 132 I HA -0.184 nan 4.170 nan 0.000 0.243 132 I C 1.224 177.340 176.117 -0.002 0.000 1.093 132 I CA 1.069 62.368 61.300 -0.002 0.000 1.380 132 I CB 0.153 38.152 38.000 -0.002 0.000 1.067 132 I HN -0.367 7.819 8.210 -0.002 0.023 0.413 133 A N 0.000 122.819 122.820 -0.002 0.000 2.254 133 A HA 0.000 nan 4.320 nan 0.000 0.244 133 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 133 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 133 A HN 0.000 8.149 8.150 -0.002 0.000 0.486