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 3dpo_1_C DATA FIRST_RESID 0 DATA SEQUENCE KLYXLPRPT 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.436 176.600 -0.273 0.000 0.988 0 K CA 0.000 56.164 56.287 -0.205 0.000 0.838 0 K CB 0.000 32.414 32.500 -0.144 0.000 1.064 1 L N 2.997 124.007 121.223 -0.355 0.000 2.264 1 L HA 0.511 4.847 4.340 -0.008 0.000 0.287 1 L C -1.098 175.539 176.870 -0.388 0.000 1.039 1 L CA -0.354 54.336 54.840 -0.250 0.000 0.829 1 L CB 0.080 42.060 42.059 -0.132 0.000 1.211 1 L HN 0.277 nan 8.230 nan 0.000 0.427 5 P HA 0.356 nan 4.420 nan 0.000 0.274 5 P C -0.900 176.407 177.300 0.011 0.000 1.237 5 P CA -0.718 62.391 63.100 0.015 0.000 0.793 5 P CB 0.664 32.371 31.700 0.012 0.000 0.977 6 R N 1.016 121.522 120.500 0.009 0.000 2.679 6 R HA 0.400 4.735 4.340 -0.008 0.000 0.269 6 R C -2.107 174.197 176.300 0.006 0.000 1.076 6 R CA -1.392 54.712 56.100 0.007 0.000 1.160 6 R CB -1.258 29.046 30.300 0.006 0.000 1.054 6 R HN 0.267 nan 8.270 nan 0.000 0.507 7 P HA 0.069 nan 4.420 nan 0.000 0.269 7 P C -0.671 176.631 177.300 0.003 0.000 1.209 7 P CA 0.534 63.637 63.100 0.004 0.000 0.776 7 P CB 0.870 32.572 31.700 0.003 0.000 0.876 8 T N 0.000 114.556 114.554 0.003 0.000 3.816 8 T HA 0.000 4.345 4.350 -0.008 0.000 0.228 8 T CA 0.000 62.101 62.100 0.002 0.000 1.349 8 T CB 0.000 68.869 68.868 0.002 0.000 0.612 8 T HN 0.000 nan 8.240 nan 0.000 0.658