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_C DATA FIRST_RESID 201 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 201 A HA 0.000 nan 4.320 nan 0.000 0.244 201 A C 0.000 177.583 177.584 -0.001 0.000 1.274 201 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 201 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 208 K N 1.397 121.812 120.400 0.025 0.000 2.025 208 K HA -0.286 nan 4.320 nan 0.000 0.207 208 K C 1.992 178.629 176.600 0.062 0.000 1.049 208 K CA 3.075 59.380 56.287 0.030 0.000 0.933 208 K CB 0.336 32.837 32.500 0.002 0.000 0.714 208 K HN -0.272 7.988 8.250 0.016 0.000 0.438 209 E N -1.568 118.665 120.200 0.055 0.000 2.204 209 E HA -0.284 nan 4.350 nan 0.000 0.194 209 E C 2.750 179.424 176.600 0.124 0.000 0.989 209 E CA 2.702 59.159 56.400 0.094 0.000 0.824 209 E CB -0.288 29.448 29.700 0.059 0.000 0.756 209 E HN -0.383 7.997 8.360 0.034 0.000 0.477 210 I N -1.431 119.187 120.570 0.080 0.000 2.277 210 I HA -0.274 nan 4.170 nan 0.000 0.243 210 I C 1.091 177.244 176.117 0.060 0.000 1.094 210 I CA 2.939 64.274 61.300 0.058 0.000 1.393 210 I CB -0.229 37.792 38.000 0.035 0.000 1.078 210 I HN -0.435 7.781 8.210 0.062 0.032 0.417 211 A N -1.466 121.395 122.820 0.070 0.000 1.940 211 A HA -0.265 nan 4.320 nan 0.000 0.219 211 A C 1.842 179.478 177.584 0.086 0.000 1.176 211 A CA 2.695 54.770 52.037 0.063 0.000 0.631 211 A CB -0.372 18.666 19.000 0.064 0.000 0.814 211 A HN -0.599 7.592 8.150 0.068 0.000 0.446 212 Y N -0.711 119.589 120.300 -0.000 0.000 2.184 212 Y HA -0.335 4.215 4.550 -0.000 0.000 0.290 212 Y C 0.055 175.955 175.900 -0.000 0.000 1.129 212 Y CA 2.172 60.272 58.100 -0.000 0.000 1.144 212 Y CB 0.573 39.033 38.460 -0.000 0.000 0.995 212 Y HN -0.757 7.646 8.280 0.233 0.016 0.513 221 I N 1.289 121.844 120.570 -0.025 0.000 2.584 221 I HA -0.163 nan 4.170 nan 0.000 0.255 221 I C 0.478 176.585 176.117 -0.016 0.000 1.145 221 I CA 0.972 62.260 61.300 -0.019 0.000 1.462 221 I CB 0.589 38.578 38.000 -0.018 0.000 1.102 221 I HN -0.411 7.781 8.210 -0.029 0.000 0.433 230 Q N 0.777 120.575 119.800 -0.002 0.000 2.079 230 Q HA -0.205 nan 4.340 nan 0.000 0.200 230 Q C 1.569 177.568 176.000 -0.002 0.000 0.974 230 Q CA 2.556 58.358 55.803 -0.002 0.000 0.840 230 Q CB 0.496 29.233 28.738 -0.002 0.000 0.898 230 Q HN 0.014 8.283 8.270 -0.003 0.000 0.430 231 E N 0.768 120.967 120.200 -0.002 0.000 2.007 231 E HA -0.257 nan 4.350 nan 0.000 0.194 231 E C 1.564 178.163 176.600 -0.002 0.000 0.999 231 E CA 2.646 59.044 56.400 -0.002 0.000 0.811 231 E CB 0.029 29.728 29.700 -0.002 0.000 0.762 231 E HN -0.426 7.933 8.360 -0.002 0.000 0.450 232 I N -5.226 115.343 120.570 -0.002 0.000 3.550 232 I HA 0.064 nan 4.170 nan 0.000 0.295 232 I C 0.008 176.124 176.117 -0.002 0.000 1.291 232 I CA -0.389 60.910 61.300 -0.002 0.000 1.298 232 I CB -0.683 37.316 38.000 -0.002 0.000 1.026 232 I HN -0.127 8.081 8.210 -0.002 0.000 0.491 233 A N 0.000 122.819 122.820 -0.002 0.000 2.254 233 A HA 0.000 nan 4.320 nan 0.000 0.244 233 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 233 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 233 A HN 0.000 7.937 8.150 -0.002 0.212 0.486