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_D 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 2.009 122.511 120.500 0.004 0.000 2.827 4 R HA 0.534 4.874 4.340 0.001 0.000 0.269 4 R C -2.074 174.229 176.300 0.004 0.000 1.048 4 R CA -0.720 55.382 56.100 0.004 0.000 1.173 4 R CB -0.448 29.855 30.300 0.005 0.000 1.070 4 R HN 0.264 nan 8.270 nan 0.000 0.498 5 P HA 0.135 nan 4.420 nan 0.000 0.274 5 P C -0.762 176.542 177.300 0.007 0.000 1.231 5 P CA -0.587 62.515 63.100 0.004 0.000 0.790 5 P CB 0.532 32.233 31.700 0.002 0.000 0.951 6 R N 0.381 120.885 120.500 0.007 0.000 2.583 6 R HA 0.218 4.558 4.340 0.001 0.000 0.274 6 R C 0.713 177.021 176.300 0.014 0.000 0.998 6 R CA 0.241 56.347 56.100 0.011 0.000 1.081 6 R CB -0.435 29.871 30.300 0.010 0.000 0.940 6 R HN 0.588 nan 8.270 nan 0.000 0.413 7 T N -1.350 113.216 114.554 0.020 0.000 2.927 7 T HA 0.401 4.751 4.350 0.001 0.000 0.281 7 T C 0.250 174.972 174.700 0.037 0.000 0.998 7 T CA -0.817 61.300 62.100 0.028 0.000 1.019 7 T CB 1.854 70.744 68.868 0.036 0.000 1.061 7 T HN 0.655 nan 8.240 nan 0.000 0.518 8 T N -0.787 113.799 114.554 0.052 0.000 2.848 8 T HA 0.586 4.936 4.350 0.001 0.000 0.285 8 T C -0.199 174.576 174.700 0.126 0.000 0.995 8 T CA -0.790 61.351 62.100 0.068 0.000 0.970 8 T CB 1.255 70.155 68.868 0.054 0.000 0.976 8 T HN 0.637 nan 8.240 nan 0.000 0.441 9 S N 2.546 118.313 115.700 0.113 0.000 2.585 9 S HA 0.699 5.169 4.470 0.001 0.000 0.273 9 S C -0.373 174.357 174.600 0.216 0.000 1.339 9 S CA -0.648 57.632 58.200 0.132 0.000 1.028 9 S CB -0.139 63.085 63.200 0.039 0.000 0.906 9 S HN 0.839 nan 8.310 nan 0.000 0.528 10 F N -1.323 118.627 119.950 -0.000 0.000 2.662 10 F HA 0.880 5.407 4.527 -0.000 0.000 0.312 10 F C -0.940 174.860 175.800 -0.000 0.000 1.113 10 F CA -1.382 56.618 58.000 -0.000 0.000 0.951 10 F CB 0.925 39.925 39.000 -0.000 0.000 1.344 10 F HN 0.650 nan 8.300 nan 0.000 0.462 11 A N 1.727 124.513 122.820 -0.056 0.000 2.486 11 A HA 0.699 5.020 4.320 0.001 0.000 0.300 11 A C -0.437 177.184 177.584 0.062 0.000 1.048 11 A CA -0.514 51.428 52.037 -0.158 0.000 0.696 11 A CB 1.254 20.194 19.000 -0.101 0.000 1.278 11 A HN 1.156 nan 8.150 nan 0.000 0.405 12 E N 0.000 120.219 120.200 0.032 0.000 2.725 12 E HA 0.000 4.350 4.350 0.001 0.000 0.291 12 E CA 0.000 56.453 56.400 0.088 0.000 0.976 12 E CB 0.000 29.721 29.700 0.035 0.000 0.812 12 E HN 0.000 nan 8.360 nan 0.000 0.440