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 3o37_1_G DATA FIRST_RESID 1 DATA SEQUENCE ARTKQTARKS 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 0.402 120.902 120.500 -0.000 0.000 2.338 2 R HA 0.662 5.002 4.340 -0.000 0.000 0.317 2 R C -0.205 176.095 176.300 -0.000 0.000 0.968 2 R CA 0.572 56.672 56.100 -0.000 0.000 0.849 2 R CB 1.239 31.539 30.300 -0.000 0.000 1.128 2 R HN 1.107 9.377 8.270 -0.000 0.000 0.448 3 T N 0.323 114.877 114.554 -0.000 0.000 2.926 3 T HA 0.527 4.877 4.350 -0.000 0.000 0.289 3 T C -0.475 174.225 174.700 -0.000 0.000 1.054 3 T CA -0.910 61.190 62.100 -0.000 0.000 1.015 3 T CB 2.036 70.904 68.868 -0.000 0.000 1.167 3 T HN 0.434 8.674 8.240 -0.000 0.000 0.526 4 K N -0.157 120.243 120.400 -0.000 0.000 2.395 4 K HA 0.559 4.879 4.320 -0.000 0.000 0.245 4 K C -1.480 175.120 176.600 -0.000 0.000 1.017 4 K CA -0.838 55.449 56.287 -0.000 0.000 0.852 4 K CB 2.178 34.678 32.500 -0.000 0.000 1.311 4 K HN 0.575 8.825 8.250 -0.000 0.000 0.452 5 Q N 1.037 120.837 119.800 -0.000 0.000 2.337 5 Q HA 0.344 4.684 4.340 -0.000 0.000 0.260 5 Q C -1.733 174.267 176.000 -0.000 0.000 0.982 5 Q CA -0.155 55.648 55.803 -0.000 0.000 0.734 5 Q CB 2.135 30.872 28.738 -0.000 0.000 1.272 5 Q HN 0.529 8.799 8.270 -0.000 0.000 0.461 6 T N 1.392 115.946 114.554 -0.000 0.000 2.893 6 T HA 0.810 5.160 4.350 -0.000 0.000 0.293 6 T C -0.941 173.759 174.700 -0.000 0.000 1.027 6 T CA -0.256 61.844 62.100 -0.000 0.000 0.988 6 T CB 1.054 69.922 68.868 -0.000 0.000 1.043 6 T HN 0.660 8.900 8.240 -0.000 0.000 0.461 7 A N 3.202 126.022 122.820 -0.000 0.000 2.567 7 A HA 0.349 4.669 4.320 -0.000 0.000 0.240 7 A C 0.568 178.152 177.584 -0.000 0.000 1.053 7 A CA 0.166 52.203 52.037 -0.000 0.000 0.755 7 A CB -0.128 18.872 19.000 -0.000 0.000 0.978 7 A HN 0.844 8.994 8.150 -0.000 0.000 0.507 8 R N 2.052 122.552 120.500 -0.000 0.000 2.643 8 R HA 0.230 4.570 4.340 -0.000 0.000 0.270 8 R C 0.312 176.612 176.300 -0.000 0.000 1.061 8 R CA 0.244 56.344 56.100 -0.000 0.000 1.107 8 R CB 0.432 30.732 30.300 -0.000 0.000 0.999 8 R HN 0.755 9.025 8.270 -0.000 0.000 0.460 9 K N 1.413 121.813 120.400 -0.000 0.000 2.098 9 K HA 0.370 4.690 4.320 -0.000 0.000 0.244 9 K C -0.874 175.726 176.600 -0.000 0.000 1.014 9 K CA -0.224 56.063 56.287 -0.000 0.000 0.917 9 K CB 0.970 33.470 32.500 -0.000 0.000 1.072 9 K HN 0.647 8.897 8.250 -0.000 0.000 0.477 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