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 1xr8_1_C DATA FIRST_RESID 1 DATA SEQUENCE LEKARGSTY 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.873 176.870 0.005 0.000 1.165 1 L CA 0.000 54.842 54.840 0.004 0.000 0.813 1 L CB 0.000 42.061 42.059 0.003 0.000 0.961 2 E N 2.650 122.854 120.200 0.006 0.000 2.392 2 E HA 0.198 4.548 4.350 0.000 0.000 0.259 2 E C -0.690 175.914 176.600 0.006 0.000 1.108 2 E CA -0.467 55.938 56.400 0.007 0.000 0.916 2 E CB 0.915 30.620 29.700 0.009 0.000 0.989 2 E HN 0.430 nan 8.360 nan 0.000 0.432 3 K N 0.869 121.273 120.400 0.007 0.000 2.298 3 K HA 0.188 4.509 4.320 0.000 0.000 0.280 3 K C 0.433 177.036 176.600 0.006 0.000 1.032 3 K CA 0.124 56.413 56.287 0.005 0.000 0.958 3 K CB 1.002 33.504 32.500 0.003 0.000 0.978 3 K HN 0.557 nan 8.250 nan 0.000 0.472 4 A N 5.111 127.934 122.820 0.004 0.000 1.841 4 A HA -0.051 4.269 4.320 0.000 0.000 0.214 4 A C 0.440 178.027 177.584 0.005 0.000 1.195 4 A CA 1.144 53.183 52.037 0.004 0.000 0.611 4 A CB -0.159 18.842 19.000 0.002 0.000 0.835 4 A HN 0.805 nan 8.150 nan 0.000 0.443 5 R N -3.110 117.392 120.500 0.003 0.000 2.930 5 R HA 0.650 4.990 4.340 0.000 0.000 0.257 5 R C -0.517 175.783 176.300 -0.001 0.000 1.107 5 R CA -0.000 56.102 56.100 0.003 0.000 0.999 5 R CB 1.659 31.959 30.300 0.000 0.000 1.209 5 R HN 0.560 nan 8.270 nan 0.000 0.486 6 G N -0.109 108.691 108.800 -0.000 0.000 2.289 6 G HA2 0.235 4.195 3.960 0.000 0.000 0.315 6 G HA3 0.235 4.195 3.960 0.000 0.000 0.315 6 G C -0.962 173.933 174.900 -0.007 0.000 1.587 6 G CA -0.613 44.480 45.100 -0.012 0.000 0.949 6 G HN 0.510 nan 8.290 nan 0.000 0.626 7 S N 1.169 116.853 115.700 -0.027 0.000 2.580 7 S HA 0.569 5.040 4.470 0.000 0.000 0.266 7 S C 1.320 175.915 174.600 -0.008 0.000 1.354 7 S CA 0.812 59.002 58.200 -0.018 0.000 1.008 7 S CB 0.465 63.645 63.200 -0.033 0.000 0.898 7 S HN 1.845 nan 8.310 nan 0.000 0.555 8 T N 1.607 116.182 114.554 0.035 0.000 2.898 8 T HA 0.329 4.679 4.350 0.000 0.000 0.301 8 T C 0.053 174.814 174.700 0.101 0.000 1.049 8 T CA -0.370 61.801 62.100 0.119 0.000 1.095 8 T CB -0.084 68.846 68.868 0.103 0.000 0.976 8 T HN 0.542 nan 8.240 nan 0.000 0.539 9 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 9 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 9 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 9 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 9 Y HN 0.000 nan 8.280 nan 0.000 0.758