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_D 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 0.000 176.526 176.600 -0.123 0.000 0.988 0 K CA 0.000 56.206 56.287 -0.135 0.000 0.838 0 K CB 0.000 32.454 32.500 -0.077 0.000 1.064 1 L N 3.286 124.393 121.223 -0.194 0.000 2.270 1 L HA 0.465 4.804 4.340 -0.000 0.000 0.286 1 L C -1.077 175.671 176.870 -0.203 0.000 1.059 1 L CA -0.379 54.392 54.840 -0.115 0.000 0.839 1 L CB 0.055 42.072 42.059 -0.069 0.000 1.221 1 L HN 0.161 nan 8.230 nan 0.000 0.431 5 P HA 0.347 nan 4.420 nan 0.000 0.274 5 P C -0.864 176.443 177.300 0.012 0.000 1.237 5 P CA -0.691 62.418 63.100 0.015 0.000 0.793 5 P CB 0.629 32.337 31.700 0.013 0.000 0.977 6 R N 1.110 121.616 120.500 0.010 0.000 2.679 6 R HA 0.427 4.767 4.340 -0.000 0.000 0.269 6 R C -2.078 174.226 176.300 0.006 0.000 1.076 6 R CA -1.338 54.767 56.100 0.008 0.000 1.160 6 R CB -1.241 29.063 30.300 0.007 0.000 1.054 6 R HN 0.278 nan 8.270 nan 0.000 0.507 7 P HA 0.216 nan 4.420 nan 0.000 0.274 7 P C -0.770 176.532 177.300 0.003 0.000 1.231 7 P CA -0.084 63.018 63.100 0.004 0.000 0.790 7 P CB 1.035 32.737 31.700 0.003 0.000 0.951 8 T N 0.000 114.556 114.554 0.003 0.000 3.816 8 T HA 0.000 4.350 4.350 -0.000 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