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 1c5w_1_A DATA FIRST_RESID 9 DATA SEQUENCE LKFQCGQKT 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 9 L HA 0.000 4.275 4.340 -0.108 0.000 0.249 9 L C 0.000 176.759 176.870 -0.185 0.000 1.165 9 L CA 0.000 54.769 54.840 -0.119 0.000 0.813 9 L CB 0.000 42.015 42.059 -0.073 0.000 0.961 10 K N 0.222 120.521 120.400 -0.168 0.000 2.352 10 K HA 0.282 4.420 4.320 -0.304 0.000 0.240 10 K C -1.501 174.981 176.600 -0.196 0.000 1.017 10 K CA -0.633 55.536 56.287 -0.196 0.000 0.851 10 K CB 1.982 34.447 32.500 -0.058 0.000 1.261 10 K HN -0.449 7.733 8.250 -0.114 0.000 0.451 11 F N 1.155 121.105 119.950 -0.000 0.000 2.484 11 F HA 0.048 4.575 4.527 -0.000 0.000 0.360 11 F C 0.069 175.869 175.800 -0.000 0.000 1.101 11 F CA 0.650 58.650 58.000 -0.000 0.000 1.251 11 F CB 0.739 39.739 39.000 -0.000 0.000 1.132 11 F HN -0.030 8.248 8.300 -0.036 0.000 0.570 12 Q N 3.720 123.632 119.800 0.186 0.000 2.414 12 Q HA 0.250 4.645 4.340 0.092 0.000 0.256 12 Q C -1.095 174.966 176.000 0.102 0.000 0.974 12 Q CA -1.203 54.661 55.803 0.102 0.000 0.723 12 Q CB 1.962 30.735 28.738 0.057 0.000 1.281 12 Q HN 0.099 8.497 8.270 0.214 0.000 0.470 13 C N 0.775 120.125 119.300 0.083 0.000 2.597 13 C HA -0.137 4.360 4.460 0.062 0.000 0.412 13 C C 1.635 176.649 174.990 0.040 0.000 1.348 13 C CA 1.326 60.375 59.018 0.052 0.000 1.769 13 C CB -0.771 26.982 27.740 0.021 0.000 2.641 13 C HN 0.531 8.808 8.230 0.078 0.000 0.612 14 G N 4.562 113.383 108.800 0.034 0.000 2.184 14 G HA2 -0.359 3.614 3.960 0.021 0.000 0.264 14 G HA3 -0.359 3.613 3.960 0.020 0.000 0.264 14 G C -0.937 173.980 174.900 0.029 0.000 0.975 14 G CA 0.196 45.311 45.100 0.025 0.000 0.642 14 G HN 0.412 8.723 8.290 0.035 0.000 0.536 15 Q N 1.034 120.858 119.800 0.039 0.000 2.256 15 Q HA 0.102 4.457 4.340 0.025 0.000 0.254 15 Q C -0.469 175.550 176.000 0.033 0.000 0.916 15 Q CA -0.094 55.729 55.803 0.033 0.000 0.932 15 Q CB 1.050 29.809 28.738 0.034 0.000 1.207 15 Q HN -0.497 7.737 8.270 0.052 0.067 0.426 16 K N 4.458 124.872 120.400 0.023 0.000 2.207 16 K HA 0.307 4.642 4.320 0.026 0.000 0.255 16 K C 0.007 176.616 176.600 0.015 0.000 0.941 16 K CA -0.370 55.929 56.287 0.020 0.000 0.825 16 K CB 0.953 33.462 32.500 0.016 0.000 1.119 16 K HN 0.337 8.598 8.250 0.019 0.000 0.430 17 T N 0.000 114.562 114.554 0.013 0.000 3.816 17 T HA 0.000 4.353 4.350 0.006 0.000 0.228 17 T CA 0.000 62.104 62.100 0.006 0.000 1.349 17 T CB 0.000 68.870 68.868 0.003 0.000 0.612 17 T HN 0.000 8.249 8.240 0.015 0.000 0.658