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 2fge_1_D DATA FIRST_RESID 1 DATA SEQUENCE AALTRA 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 A N 0.803 123.623 122.820 -0.000 0.000 2.509 2 A HA 0.634 4.954 4.320 -0.000 0.000 0.282 2 A C -1.493 176.091 177.584 -0.000 0.000 1.054 2 A CA -0.186 51.851 52.037 -0.000 0.000 0.820 2 A CB 0.367 19.367 19.000 -0.000 0.000 1.333 2 A HN 1.151 9.301 8.150 -0.000 0.000 0.409 3 L N 2.918 124.141 121.223 -0.000 0.000 2.287 3 L HA 0.640 4.980 4.340 -0.000 0.000 0.287 3 L C 0.859 177.729 176.870 -0.000 0.000 1.022 3 L CA -0.370 54.470 54.840 -0.000 0.000 0.814 3 L CB 2.052 44.111 42.059 -0.000 0.000 1.217 3 L HN 0.848 9.078 8.230 -0.000 0.000 0.420 4 T N -1.208 113.346 114.554 -0.000 0.000 2.923 4 T HA 0.423 4.773 4.350 -0.000 0.000 0.281 4 T C 0.804 175.504 174.700 -0.000 0.000 0.995 4 T CA -0.708 61.392 62.100 -0.000 0.000 0.985 4 T CB 2.232 71.100 68.868 -0.000 0.000 1.114 4 T HN 0.450 8.690 8.240 -0.000 0.000 0.548 5 R N -0.187 120.313 120.500 -0.000 0.000 2.087 5 R HA 0.382 4.722 4.340 -0.000 0.000 0.216 5 R C 1.176 177.476 176.300 -0.000 0.000 1.114 5 R CA 0.678 56.779 56.100 -0.000 0.000 1.002 5 R CB -0.501 29.799 30.300 -0.000 0.000 0.903 5 R HN 0.859 9.129 8.270 -0.000 0.000 0.445 6 A N 0.000 122.820 122.820 -0.000 0.000 2.254 6 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 6 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 6 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 6 A HN 0.000 8.150 8.150 -0.000 0.000 0.486