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 2puy_1_E DATA FIRST_RESID 1 DATA SEQUENCE ARTKQTARKS 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 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 R N -0.114 120.386 120.500 -0.000 0.000 2.807 2 R HA 0.787 5.127 4.340 -0.000 0.000 0.276 2 R C -0.480 175.820 176.300 -0.000 0.000 0.979 2 R CA -0.211 55.889 56.100 -0.000 0.000 0.928 2 R CB 2.267 32.567 30.300 -0.000 0.000 1.191 2 R HN 0.957 9.227 8.270 -0.000 0.000 0.471 3 T N -1.258 113.296 114.554 -0.000 0.000 2.940 3 T HA 0.638 4.988 4.350 -0.000 0.000 0.288 3 T C -0.605 174.095 174.700 -0.000 0.000 1.045 3 T CA -1.038 61.062 62.100 -0.000 0.000 1.018 3 T CB 1.870 70.738 68.868 -0.000 0.000 1.151 3 T HN 0.673 8.913 8.240 -0.000 0.000 0.529 4 K N 0.061 120.461 120.400 -0.000 0.000 2.508 4 K HA 0.640 4.960 4.320 -0.000 0.000 0.260 4 K C -1.429 175.171 176.600 -0.000 0.000 0.949 4 K CA -1.038 55.249 56.287 -0.000 0.000 0.834 4 K CB 2.065 34.565 32.500 -0.000 0.000 1.365 4 K HN 0.482 8.732 8.250 -0.000 0.000 0.437 5 Q N 1.180 120.980 119.800 -0.000 0.000 2.347 5 Q HA 0.373 4.713 4.340 -0.000 0.000 0.262 5 Q C -1.509 174.491 176.000 -0.000 0.000 0.980 5 Q CA -0.060 55.743 55.803 -0.000 0.000 0.867 5 Q CB 2.036 30.774 28.738 -0.000 0.000 1.242 5 Q HN 0.697 8.967 8.270 -0.000 0.000 0.453 6 T N 2.607 117.161 114.554 -0.000 0.000 2.848 6 T HA 0.805 5.155 4.350 -0.000 0.000 0.285 6 T C -1.233 173.467 174.700 -0.000 0.000 0.995 6 T CA -0.551 61.549 62.100 -0.000 0.000 0.970 6 T CB 1.505 70.373 68.868 -0.000 0.000 0.976 6 T HN 0.546 8.786 8.240 -0.000 0.000 0.441 7 A N 3.872 126.692 122.820 -0.000 0.000 2.536 7 A HA 0.631 4.951 4.320 -0.000 0.000 0.329 7 A C 0.168 177.752 177.584 -0.000 0.000 1.321 7 A CA -0.825 51.212 52.037 -0.000 0.000 0.804 7 A CB 0.375 19.375 19.000 -0.000 0.000 1.126 7 A HN 0.531 8.681 8.150 -0.000 0.000 0.480 8 R N 1.406 121.906 120.500 -0.000 0.000 2.531 8 R HA 0.305 4.645 4.340 -0.000 0.000 0.273 8 R C -0.134 176.166 176.300 -0.000 0.000 1.070 8 R CA -0.171 55.929 56.100 -0.000 0.000 1.112 8 R CB 0.742 31.042 30.300 -0.000 0.000 1.049 8 R HN 0.662 8.932 8.270 -0.000 0.000 0.508 9 K N 0.681 121.081 120.400 -0.000 0.000 2.202 9 K HA 0.235 4.555 4.320 -0.000 0.000 0.264 9 K C 0.112 176.712 176.600 -0.000 0.000 1.010 9 K CA -0.086 56.201 56.287 -0.000 0.000 0.940 9 K CB 0.790 33.290 32.500 -0.000 0.000 0.983 9 K HN 0.433 8.683 8.250 -0.000 0.000 0.475 10 S N 0.000 115.700 115.700 -0.000 0.000 2.498 10 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 10 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 10 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 10 S HN 0.000 8.310 8.310 -0.000 0.000 0.517