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 2x4y_1_H DATA FIRST_RESID 28 DATA SEQUENCE SAPATGGVXK P 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 28 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 28 S C 0.000 174.600 174.600 -0.000 0.000 1.055 28 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 28 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 29 A N 3.323 126.143 122.820 -0.000 0.000 2.498 29 A HA 0.615 4.935 4.320 -0.000 0.000 0.239 29 A C -1.884 175.700 177.584 -0.000 0.000 1.068 29 A CA -0.605 51.432 52.037 -0.000 0.000 0.766 29 A CB -0.966 18.034 19.000 -0.000 0.000 1.003 29 A HN 0.372 8.522 8.150 -0.000 0.000 0.497 30 P HA 0.295 4.715 4.420 -0.000 0.000 0.265 30 P C 0.024 177.324 177.300 -0.000 0.000 1.187 30 P CA 0.325 63.425 63.100 -0.000 0.000 0.766 30 P CB 0.355 32.054 31.700 -0.000 0.000 0.820 31 A N 2.430 125.250 122.820 -0.000 0.000 2.498 31 A HA 0.469 4.789 4.320 -0.000 0.000 0.239 31 A C 0.738 178.322 177.584 -0.000 0.000 1.068 31 A CA 0.239 52.276 52.037 -0.000 0.000 0.766 31 A CB -0.404 18.596 19.000 -0.000 0.000 1.003 31 A HN 0.662 8.812 8.150 -0.000 0.000 0.497 32 T N -0.049 114.505 114.554 -0.000 0.000 2.940 32 T HA 0.740 5.090 4.350 -0.000 0.000 0.288 32 T C 0.597 175.297 174.700 -0.000 0.000 1.045 32 T CA -0.139 61.961 62.100 -0.000 0.000 1.018 32 T CB 1.529 70.397 68.868 -0.000 0.000 1.151 32 T HN 1.102 9.342 8.240 -0.000 0.000 0.529 33 G N -0.761 108.039 108.800 -0.000 0.000 2.509 33 G HA2 0.615 4.575 3.960 -0.000 0.000 0.269 33 G HA3 0.615 4.575 3.960 -0.000 0.000 0.269 33 G C 0.338 175.238 174.900 -0.000 0.000 1.416 33 G CA -0.428 44.672 45.100 -0.000 0.000 1.052 33 G HN 1.015 9.305 8.290 -0.000 0.000 0.542 34 G N -1.940 106.860 108.800 -0.000 0.000 2.940 34 G HA2 0.477 4.437 3.960 -0.000 0.000 0.164 34 G HA3 0.477 4.437 3.960 -0.000 0.000 0.164 34 G C -0.063 174.837 174.900 -0.000 0.000 1.326 34 G CA -0.143 44.957 45.100 -0.000 0.000 1.020 34 G HN 0.595 8.885 8.290 -0.000 0.000 0.586 38 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 38 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 38 P CB 0.000 31.700 31.700 -0.000 0.000 0.000