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_A DATA FIRST_RESID 1 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 8 K N 1.695 122.113 120.400 0.030 0.000 2.148 8 K HA -0.263 nan 4.320 nan 0.000 0.204 8 K C 1.962 178.603 176.600 0.068 0.000 1.050 8 K CA 2.941 59.255 56.287 0.045 0.000 0.942 8 K CB 0.253 32.770 32.500 0.029 0.000 0.724 8 K HN -0.089 8.173 8.250 0.020 0.000 0.446 9 E N -1.421 118.805 120.200 0.042 0.000 2.152 9 E HA -0.210 nan 4.350 nan 0.000 0.192 9 E C 2.562 179.224 176.600 0.103 0.000 0.983 9 E CA 2.654 59.081 56.400 0.045 0.000 0.818 9 E CB -0.510 29.191 29.700 0.001 0.000 0.758 9 E HN -0.469 7.886 8.360 0.025 0.019 0.467 10 I N -1.627 118.988 120.570 0.075 0.000 2.406 10 I HA -0.230 nan 4.170 nan 0.000 0.249 10 I C 0.723 176.885 176.117 0.075 0.000 1.122 10 I CA 2.603 63.945 61.300 0.069 0.000 1.431 10 I CB -0.272 37.753 38.000 0.040 0.000 1.087 10 I HN -0.447 7.795 8.210 0.053 0.000 0.424 11 A N -1.326 121.540 122.820 0.075 0.000 1.902 11 A HA -0.230 nan 4.320 nan 0.000 0.217 11 A C 1.326 178.953 177.584 0.073 0.000 1.181 11 A CA 2.707 54.780 52.037 0.060 0.000 0.623 11 A CB -0.398 18.635 19.000 0.055 0.000 0.818 11 A HN -0.073 8.120 8.150 0.072 0.000 0.443 12 Y N -1.111 119.189 120.300 -0.000 0.000 2.207 12 Y HA -0.316 4.234 4.550 -0.000 0.000 0.287 12 Y C 0.120 176.020 175.900 -0.000 0.000 1.156 12 Y CA 2.500 60.600 58.100 -0.000 0.000 1.182 12 Y CB 0.398 38.858 38.460 -0.000 0.000 0.979 12 Y HN -0.588 7.831 8.280 0.231 0.000 0.521 21 I N 2.098 122.655 120.570 -0.022 0.000 2.233 21 I HA -0.232 nan 4.170 nan 0.000 0.243 21 I C 1.199 177.307 176.117 -0.015 0.000 1.093 21 I CA 1.677 62.968 61.300 -0.016 0.000 1.380 21 I CB 0.666 38.656 38.000 -0.016 0.000 1.067 21 I HN -0.487 7.621 8.210 -0.026 0.087 0.413 30 Q N -0.031 119.767 119.800 -0.003 0.000 2.170 30 Q HA -0.303 nan 4.340 nan 0.000 0.203 30 Q C 2.631 178.629 176.000 -0.002 0.000 0.976 30 Q CA 2.767 58.568 55.803 -0.003 0.000 0.858 30 Q CB 0.354 29.090 28.738 -0.003 0.000 0.907 30 Q HN 0.228 8.312 8.270 -0.004 0.184 0.433 31 E N 0.323 120.521 120.200 -0.002 0.000 2.107 31 E HA -0.251 nan 4.350 nan 0.000 0.191 31 E C 1.615 178.214 176.600 -0.002 0.000 0.982 31 E CA 2.468 58.867 56.400 -0.002 0.000 0.809 31 E CB -0.284 29.415 29.700 -0.002 0.000 0.756 31 E HN -0.489 7.856 8.360 -0.003 0.013 0.459 32 I N -1.915 118.654 120.570 -0.002 0.000 3.001 32 I HA -0.150 nan 4.170 nan 0.000 0.268 32 I C 0.142 176.258 176.117 -0.002 0.000 1.267 32 I CA 0.169 61.468 61.300 -0.002 0.000 1.472 32 I CB -0.355 37.644 38.000 -0.002 0.000 1.089 32 I HN -0.209 7.908 8.210 -0.002 0.092 0.468 33 A N 0.000 122.819 122.820 -0.002 0.000 2.254 33 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 33 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 33 A HN 0.000 7.978 8.150 -0.002 0.171 0.486