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 2pvc_1_F DATA FIRST_RESID 501 DATA SEQUENCE ARTKQTA 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 501 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 501 A C 0.000 177.584 177.584 -0.000 0.000 1.274 501 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 501 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 502 R N -0.031 120.469 120.500 -0.000 0.000 3.024 502 R HA 0.918 5.258 4.340 -0.000 0.000 0.224 502 R C -0.093 176.207 176.300 -0.000 0.000 1.490 502 R CA -0.265 55.835 56.100 -0.000 0.000 1.057 502 R CB 1.657 31.957 30.300 -0.000 0.000 1.723 502 R HN 0.774 9.044 8.270 -0.000 0.000 0.520 503 T N -0.661 113.893 114.554 -0.000 0.000 2.762 503 T HA 0.525 4.875 4.350 -0.000 0.000 0.301 503 T C -2.040 172.660 174.700 -0.000 0.000 1.299 503 T CA -0.790 61.310 62.100 -0.000 0.000 1.005 503 T CB 1.464 70.332 68.868 -0.000 0.000 1.377 503 T HN 0.714 8.954 8.240 -0.000 0.000 0.504 504 K N 0.715 121.115 120.400 -0.000 0.000 2.711 504 K HA 0.597 4.917 4.320 -0.000 0.000 0.294 504 K C -1.953 174.647 176.600 -0.000 0.000 1.037 504 K CA -0.996 55.291 56.287 -0.000 0.000 0.858 504 K CB 1.382 33.882 32.500 -0.000 0.000 1.521 504 K HN 0.718 8.968 8.250 -0.000 0.000 0.386 505 Q N 0.800 120.600 119.800 -0.000 0.000 2.435 505 Q HA 0.547 4.887 4.340 -0.000 0.000 0.282 505 Q C -1.718 174.282 176.000 -0.000 0.000 1.020 505 Q CA -0.616 55.187 55.803 -0.000 0.000 0.820 505 Q CB 2.959 31.697 28.738 -0.000 0.000 1.436 505 Q HN 0.788 9.058 8.270 -0.000 0.000 0.395 506 T N 0.625 115.179 114.554 -0.000 0.000 2.942 506 T HA 0.788 5.138 4.350 -0.000 0.000 0.327 506 T C -1.612 173.088 174.700 -0.000 0.000 1.360 506 T CA -0.194 61.906 62.100 -0.000 0.000 1.055 506 T CB 1.613 70.481 68.868 -0.000 0.000 1.261 506 T HN 0.749 8.989 8.240 -0.000 0.000 0.485 507 A N 0.000 122.820 122.820 -0.000 0.000 2.254 507 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 507 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 507 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 507 A HN 0.000 8.150 8.150 -0.000 0.000 0.486