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 3ggz_1_G DATA FIRST_RESID 189 DATA SEQUENCE DEKEDKLAQR LRALRG 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 189 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 189 D C 0.000 176.300 176.300 -0.000 0.000 2.045 189 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 189 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 190 E N 0.854 121.054 120.200 -0.000 0.000 3.449 190 E HA -0.354 3.996 4.350 -0.000 0.000 0.289 190 E C 0.946 177.546 176.600 -0.000 0.000 0.870 190 E CA 1.074 57.474 56.400 -0.000 0.000 0.946 190 E CB 0.105 29.805 29.700 -0.000 0.000 1.476 190 E HN 0.131 8.491 8.360 -0.000 0.000 0.466 191 K N 0.472 120.872 120.400 -0.000 0.000 2.361 191 K HA 0.055 4.375 4.320 -0.000 0.000 0.194 191 K C 0.652 177.252 176.600 -0.000 0.000 1.032 191 K CA 0.774 57.061 56.287 -0.000 0.000 1.048 191 K CB 0.319 32.819 32.500 -0.000 0.000 0.842 191 K HN 0.326 8.576 8.250 -0.000 0.000 0.526 192 E N 0.020 120.220 120.200 -0.000 0.000 2.444 192 E HA -0.003 4.347 4.350 -0.000 0.000 0.191 192 E C 0.395 176.995 176.600 -0.000 0.000 1.041 192 E CA -0.015 56.385 56.400 -0.000 0.000 0.883 192 E CB 0.522 30.222 29.700 -0.000 0.000 1.024 192 E HN 0.129 8.489 8.360 -0.000 0.000 0.470 193 D N 0.493 120.893 120.400 -0.000 0.000 2.479 193 D HA 0.058 4.698 4.640 -0.000 0.000 0.221 193 D C 1.366 177.666 176.300 -0.000 0.000 1.104 193 D CA 0.234 54.234 54.000 -0.000 0.000 0.849 193 D CB 0.565 41.365 40.800 -0.000 0.000 1.072 193 D HN -0.009 8.361 8.370 -0.000 0.000 0.502 194 K N 0.436 120.836 120.400 -0.000 0.000 2.155 194 K HA -0.063 4.257 4.320 -0.000 0.000 0.203 194 K C 2.010 178.610 176.600 -0.000 0.000 1.052 194 K CA 0.352 56.639 56.287 -0.000 0.000 0.948 194 K CB 0.271 32.771 32.500 -0.000 0.000 0.728 194 K HN 0.068 8.318 8.250 -0.000 0.000 0.448 195 L N 1.031 122.254 121.223 -0.000 0.000 2.201 195 L HA -0.022 4.318 4.340 -0.000 0.000 0.212 195 L C 1.816 178.686 176.870 -0.000 0.000 1.105 195 L CA 1.251 56.091 54.840 -0.000 0.000 0.775 195 L CB -0.336 41.723 42.059 -0.000 0.000 0.913 195 L HN 0.032 8.262 8.230 -0.000 0.000 0.440 196 A N -1.552 121.268 122.820 -0.000 0.000 2.261 196 A HA 0.013 4.333 4.320 -0.000 0.000 0.208 196 A C 1.878 179.462 177.584 -0.000 0.000 1.223 196 A CA 0.575 52.612 52.037 -0.000 0.000 0.833 196 A CB -0.304 18.696 19.000 -0.000 0.000 0.830 196 A HN 0.547 8.697 8.150 -0.000 0.000 0.483 197 Q N -0.723 119.077 119.800 -0.000 0.000 2.360 197 Q HA 0.045 4.385 4.340 -0.000 0.000 0.261 197 Q C 1.971 177.971 176.000 -0.000 0.000 0.802 197 Q CA 0.808 56.611 55.803 -0.000 0.000 0.983 197 Q CB 0.082 28.820 28.738 -0.000 0.000 1.211 197 Q HN 0.847 9.117 8.270 -0.000 0.000 0.523 198 R N 0.068 120.568 120.500 -0.000 0.000 2.276 198 R HA 0.123 4.463 4.340 -0.000 0.000 0.203 198 R C 1.484 177.784 176.300 -0.000 0.000 1.017 198 R CA 0.630 56.730 56.100 -0.000 0.000 1.010 198 R CB -0.158 30.142 30.300 -0.000 0.000 0.900 198 R HN 0.109 8.379 8.270 -0.000 0.000 0.469 199 L N 0.449 121.672 121.223 -0.000 0.000 2.567 199 L HA 0.207 4.547 4.340 -0.000 0.000 0.225 199 L C 2.655 179.525 176.870 -0.000 0.000 1.119 199 L CA 0.173 55.013 54.840 -0.000 0.000 0.871 199 L CB -0.081 41.978 42.059 -0.000 0.000 1.036 199 L HN 0.128 8.358 8.230 -0.000 0.000 0.459 200 R N 0.956 121.456 120.500 -0.000 0.000 2.062 200 R HA 0.010 4.350 4.340 -0.000 0.000 0.226 200 R C 1.671 177.971 176.300 -0.000 0.000 1.125 200 R CA 1.123 57.223 56.100 -0.000 0.000 0.966 200 R CB -0.048 30.252 30.300 -0.000 0.000 0.861 200 R HN 0.236 8.506 8.270 -0.000 0.000 0.433 201 A N 0.673 123.493 122.820 -0.000 0.000 2.416 201 A HA 0.137 4.457 4.320 -0.000 0.000 0.252 201 A C 1.065 178.649 177.584 -0.000 0.000 1.353 201 A CA 0.023 52.060 52.037 -0.000 0.000 0.996 201 A CB -0.219 18.781 19.000 -0.000 0.000 0.961 201 A HN 0.441 8.591 8.150 -0.000 0.000 0.523 202 L N -2.717 118.506 121.223 -0.000 0.000 3.086 202 L HA 0.359 4.699 4.340 -0.000 0.000 0.274 202 L C 1.866 178.736 176.870 -0.000 0.000 1.184 202 L CA 0.147 54.987 54.840 -0.000 0.000 1.002 202 L CB 0.140 42.199 42.059 -0.000 0.000 1.383 202 L HN 0.448 8.678 8.230 -0.000 0.000 0.582 203 R N -0.539 119.961 120.500 -0.000 0.000 2.049 203 R HA 0.455 4.795 4.340 -0.000 0.000 0.202 203 R C 0.472 176.772 176.300 -0.000 0.000 1.306 203 R CA 0.632 56.732 56.100 -0.000 0.000 1.107 203 R CB 0.499 30.799 30.300 -0.000 0.000 0.996 203 R HN 0.281 8.551 8.270 -0.000 0.000 0.469 204 G N 0.000 108.800 108.800 -0.000 0.000 5.446 204 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 204 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 204 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 204 G HN 0.000 8.290 8.290 -0.000 0.000 0.925