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 2pnx_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARTXQTARKS T 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 0.706 121.206 120.500 -0.000 0.000 2.254 2 R HA 0.715 5.055 4.340 -0.000 0.000 0.318 2 R C -0.215 176.085 176.300 -0.000 0.000 1.031 2 R CA 0.453 56.553 56.100 -0.000 0.000 0.905 2 R CB 0.897 31.197 30.300 -0.000 0.000 1.050 2 R HN 1.031 9.301 8.270 -0.000 0.000 0.456 6 T N 0.334 114.888 114.554 -0.000 0.000 2.848 6 T HA 0.551 4.901 4.350 -0.000 0.000 0.285 6 T C 0.895 175.595 174.700 -0.000 0.000 0.995 6 T CA 0.137 62.237 62.100 -0.000 0.000 0.970 6 T CB 1.756 70.624 68.868 -0.000 0.000 0.976 6 T HN 0.638 8.878 8.240 -0.000 0.000 0.441 7 A N 2.591 125.411 122.820 -0.000 0.000 1.902 7 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 7 A C 1.456 179.040 177.584 -0.000 0.000 1.181 7 A CA 0.947 52.984 52.037 -0.000 0.000 0.623 7 A CB -0.309 18.691 19.000 -0.000 0.000 0.818 7 A HN 0.727 8.877 8.150 -0.000 0.000 0.443 8 R N 0.313 120.813 120.500 -0.000 0.000 2.522 8 R HA 0.024 4.364 4.340 -0.000 0.000 0.284 8 R C 0.261 176.561 176.300 -0.000 0.000 1.032 8 R CA 0.041 56.141 56.100 -0.000 0.000 1.049 8 R CB 0.406 30.706 30.300 -0.000 0.000 0.956 8 R HN 0.156 8.426 8.270 -0.000 0.000 0.422 9 K N 1.388 121.788 120.400 -0.000 0.000 2.323 9 K HA 0.070 4.390 4.320 -0.000 0.000 0.197 9 K C 0.246 176.846 176.600 -0.000 0.000 1.043 9 K CA 0.681 56.968 56.287 -0.000 0.000 0.997 9 K CB 0.445 32.945 32.500 -0.000 0.000 0.807 9 K HN 0.739 8.989 8.250 -0.000 0.000 0.497 10 S N -0.846 114.854 115.700 -0.000 0.000 2.611 10 S HA 0.276 4.746 4.470 -0.000 0.000 0.268 10 S C -0.053 174.547 174.600 -0.000 0.000 1.156 10 S CA -0.867 57.333 58.200 -0.000 0.000 0.817 10 S CB 1.304 64.504 63.200 -0.000 0.000 1.122 10 S HN 0.159 8.469 8.310 -0.000 0.000 0.466 11 T N 0.000 114.554 114.554 -0.000 0.000 0.000 11 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 11 T CA 0.000 62.100 62.100 -0.000 0.000 0.000 11 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 11 T HN 0.000 8.240 8.240 -0.000 0.000 0.000