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 2vnf_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARTXQTARKS 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 0.907 121.407 120.500 -0.000 0.000 2.234 2 R HA 0.585 4.925 4.340 -0.000 0.000 0.324 2 R C 0.160 176.460 176.300 -0.000 0.000 1.054 2 R CA 0.906 57.006 56.100 -0.000 0.000 0.912 2 R CB 0.449 30.749 30.300 -0.000 0.000 1.030 2 R HN 1.079 9.349 8.270 -0.000 0.000 0.455 6 T N 0.567 115.121 114.554 -0.000 0.000 2.841 6 T HA 0.599 4.949 4.350 -0.000 0.000 0.283 6 T C 0.810 175.510 174.700 -0.000 0.000 1.000 6 T CA 0.201 62.301 62.100 -0.000 0.000 0.977 6 T CB 1.760 70.628 68.868 -0.000 0.000 0.979 6 T HN 0.630 8.870 8.240 -0.000 0.000 0.446 7 A N 3.086 125.906 122.820 -0.000 0.000 1.854 7 A HA 0.320 4.640 4.320 -0.000 0.000 0.214 7 A C 1.305 178.889 177.584 -0.000 0.000 1.192 7 A CA 1.250 53.287 52.037 -0.000 0.000 0.611 7 A CB -0.078 18.922 19.000 -0.000 0.000 0.832 7 A HN 0.822 8.972 8.150 -0.000 0.000 0.442 8 R N -3.380 117.120 120.500 -0.000 0.000 4.258 8 R HA 0.092 4.432 4.340 -0.000 0.000 0.254 8 R C -1.141 175.159 176.300 -0.000 0.000 0.897 8 R CA -0.091 56.009 56.100 -0.000 0.000 0.690 8 R CB -0.025 30.275 30.300 -0.000 0.000 1.937 8 R HN 0.230 8.500 8.270 -0.000 0.000 0.396 9 K N 2.322 122.722 120.400 -0.000 0.000 2.010 9 K HA -0.096 4.224 4.320 -0.000 0.000 0.237 9 K C -0.357 176.243 176.600 -0.000 0.000 1.338 9 K CA 0.769 57.056 56.287 -0.000 0.000 1.419 9 K CB -0.519 31.981 32.500 -0.000 0.000 0.779 9 K HN 0.449 8.700 8.250 -0.000 0.000 0.455 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