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 3ow4_1_C DATA FIRST_RESID 1 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 R N 0.829 121.332 120.500 0.005 0.000 2.691 2 R HA 0.661 5.001 4.340 0.001 0.000 0.259 2 R C -2.296 174.007 176.300 0.006 0.000 1.048 2 R CA -1.023 55.081 56.100 0.006 0.000 1.086 2 R CB 0.518 30.822 30.300 0.007 0.000 1.166 2 R HN 0.372 nan 8.270 nan 0.000 0.526 3 P HA 0.023 nan 4.420 nan 0.000 0.267 3 P C -0.549 176.757 177.300 0.009 0.000 1.200 3 P CA -0.184 62.920 63.100 0.007 0.000 0.772 3 P CB 0.446 32.150 31.700 0.005 0.000 0.855 4 R N 1.498 122.004 120.500 0.010 0.000 2.583 4 R HA 0.127 4.468 4.340 0.001 0.000 0.274 4 R C 0.085 176.396 176.300 0.018 0.000 0.998 4 R CA 0.212 56.320 56.100 0.013 0.000 1.081 4 R CB 0.048 30.355 30.300 0.012 0.000 0.940 4 R HN 0.668 nan 8.270 nan 0.000 0.413 5 T N 0.715 115.283 114.554 0.023 0.000 2.943 5 T HA 0.350 4.700 4.350 0.001 0.000 0.284 5 T C -0.324 174.402 174.700 0.044 0.000 1.015 5 T CA -0.788 61.332 62.100 0.034 0.000 1.042 5 T CB 1.814 70.705 68.868 0.039 0.000 1.055 5 T HN 0.543 nan 8.240 nan 0.000 0.500 6 T N 2.501 117.092 114.554 0.063 0.000 2.770 6 T HA 0.458 4.808 4.350 0.001 0.000 0.283 6 T C 0.018 174.799 174.700 0.135 0.000 0.988 6 T CA -0.611 61.538 62.100 0.081 0.000 0.957 6 T CB 1.057 69.970 68.868 0.075 0.000 0.930 6 T HN 0.701 nan 8.240 nan 0.000 0.443 7 S N 3.718 119.475 115.700 0.096 0.000 2.510 7 S HA 0.490 4.960 4.470 0.001 0.000 0.279 7 S C -0.185 174.488 174.600 0.123 0.000 1.284 7 S CA -0.621 57.622 58.200 0.073 0.000 1.059 7 S CB -0.327 62.872 63.200 -0.001 0.000 0.901 7 S HN 0.627 nan 8.310 nan 0.000 0.491 8 F N 0.510 120.460 119.950 -0.000 0.000 2.631 8 F HA 0.971 5.498 4.527 -0.000 0.000 0.328 8 F C -0.444 175.356 175.800 -0.000 0.000 1.067 8 F CA -1.433 56.567 58.000 -0.000 0.000 0.969 8 F CB 0.979 39.979 39.000 -0.000 0.000 1.332 8 F HN 0.580 nan 8.300 nan 0.000 0.490 9 A N 0.852 123.651 122.820 -0.035 0.000 2.587 9 A HA 0.784 5.104 4.320 0.001 0.000 0.293 9 A C -1.373 176.310 177.584 0.165 0.000 1.087 9 A CA -0.667 51.297 52.037 -0.122 0.000 0.692 9 A CB 1.866 20.793 19.000 -0.122 0.000 1.291 9 A HN 0.914 nan 8.150 nan 0.000 0.407 10 E N 0.000 120.277 120.200 0.129 0.000 2.725 10 E HA 0.000 4.351 4.350 0.001 0.000 0.291 10 E CA 0.000 56.480 56.400 0.134 0.000 0.976 10 E CB 0.000 29.817 29.700 0.196 0.000 0.812 10 E HN 0.000 nan 8.360 nan 0.000 0.440