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 3e87_1_C DATA FIRST_RESID 3 DATA SEQUENCE GRPRTTSFAE 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 3 G C 0.000 174.902 174.900 0.003 0.000 0.946 3 G CA 0.000 45.102 45.100 0.003 0.000 0.502 4 R N 2.006 122.508 120.500 0.003 0.000 2.827 4 R HA 0.500 4.840 4.340 0.001 0.000 0.269 4 R C -2.072 174.231 176.300 0.004 0.000 1.048 4 R CA -0.702 55.400 56.100 0.003 0.000 1.173 4 R CB -0.446 29.857 30.300 0.005 0.000 1.070 4 R HN 0.258 nan 8.270 nan 0.000 0.498 5 P HA 0.139 nan 4.420 nan 0.000 0.274 5 P C -0.743 176.561 177.300 0.006 0.000 1.231 5 P CA -0.573 62.529 63.100 0.003 0.000 0.790 5 P CB 0.519 32.220 31.700 0.001 0.000 0.951 6 R N 0.387 120.891 120.500 0.007 0.000 2.583 6 R HA 0.216 4.557 4.340 0.001 0.000 0.274 6 R C 0.700 177.008 176.300 0.013 0.000 0.998 6 R CA 0.273 56.379 56.100 0.010 0.000 1.081 6 R CB -0.393 29.913 30.300 0.010 0.000 0.940 6 R HN 0.589 nan 8.270 nan 0.000 0.413 7 T N -1.299 113.266 114.554 0.019 0.000 2.927 7 T HA 0.419 4.769 4.350 0.001 0.000 0.281 7 T C 0.223 174.945 174.700 0.036 0.000 0.998 7 T CA -0.855 61.262 62.100 0.027 0.000 1.019 7 T CB 1.819 70.708 68.868 0.035 0.000 1.061 7 T HN 0.648 nan 8.240 nan 0.000 0.518 8 T N -0.833 113.752 114.554 0.051 0.000 2.848 8 T HA 0.596 4.947 4.350 0.001 0.000 0.285 8 T C -0.161 174.614 174.700 0.125 0.000 0.995 8 T CA -0.822 61.318 62.100 0.067 0.000 0.970 8 T CB 1.258 70.158 68.868 0.053 0.000 0.976 8 T HN 0.615 nan 8.240 nan 0.000 0.441 9 S N 2.353 118.122 115.700 0.114 0.000 2.585 9 S HA 0.703 5.174 4.470 0.001 0.000 0.273 9 S C -0.371 174.361 174.600 0.220 0.000 1.339 9 S CA -0.683 57.599 58.200 0.138 0.000 1.028 9 S CB -0.145 63.080 63.200 0.043 0.000 0.906 9 S HN 0.826 nan 8.310 nan 0.000 0.528 10 F N -1.268 118.682 119.950 -0.000 0.000 2.662 10 F HA 0.881 5.408 4.527 -0.000 0.000 0.312 10 F C -0.925 174.875 175.800 -0.000 0.000 1.113 10 F CA -1.374 56.627 58.000 -0.000 0.000 0.951 10 F CB 0.931 39.931 39.000 -0.000 0.000 1.344 10 F HN 0.646 nan 8.300 nan 0.000 0.462 11 A N 1.721 124.495 122.820 -0.076 0.000 2.486 11 A HA 0.698 5.019 4.320 0.001 0.000 0.300 11 A C -0.441 177.171 177.584 0.046 0.000 1.048 11 A CA -0.542 51.389 52.037 -0.176 0.000 0.696 11 A CB 1.266 20.200 19.000 -0.110 0.000 1.278 11 A HN 1.141 nan 8.150 nan 0.000 0.405 12 E N 0.000 120.211 120.200 0.019 0.000 2.725 12 E HA 0.000 4.350 4.350 0.001 0.000 0.291 12 E CA 0.000 56.449 56.400 0.082 0.000 0.976 12 E CB 0.000 29.718 29.700 0.031 0.000 0.812 12 E HN 0.000 nan 8.360 nan 0.000 0.440