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 2xh5_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 0.000 0.000 0.244 3 G C 0.000 174.903 174.900 0.005 0.000 0.946 3 G CA 0.000 45.102 45.100 0.004 0.000 0.502 4 R N 0.772 121.274 120.500 0.005 0.000 1.198 4 R HA -0.108 4.232 4.340 0.000 0.000 0.414 4 R C -2.737 173.567 176.300 0.007 0.000 1.352 4 R CA 0.928 57.032 56.100 0.006 0.000 1.314 4 R CB -2.161 28.143 30.300 0.006 0.000 3.677 4 R HN 0.535 nan 8.270 nan 0.000 0.487 5 P HA 0.167 nan 4.420 nan 0.000 0.272 5 P C -0.290 177.016 177.300 0.010 0.000 1.230 5 P CA -0.347 62.758 63.100 0.008 0.000 0.788 5 P CB 0.380 32.084 31.700 0.007 0.000 0.949 6 R N 0.883 121.389 120.500 0.010 0.000 2.489 6 R HA 0.179 4.519 4.340 0.000 0.000 0.287 6 R C 0.392 176.702 176.300 0.017 0.000 1.053 6 R CA 0.017 56.124 56.100 0.013 0.000 1.036 6 R CB 0.097 30.404 30.300 0.011 0.000 0.966 6 R HN 0.639 nan 8.270 nan 0.000 0.432 7 T N 0.661 115.228 114.554 0.021 0.000 2.874 7 T HA 0.353 4.703 4.350 0.000 0.000 0.281 7 T C -0.232 174.490 174.700 0.036 0.000 0.994 7 T CA -0.641 61.478 62.100 0.031 0.000 1.015 7 T CB 1.669 70.558 68.868 0.035 0.000 1.028 7 T HN 0.505 nan 8.240 nan 0.000 0.523 8 T N 1.628 116.214 114.554 0.054 0.000 2.879 8 T HA 0.477 4.827 4.350 0.000 0.000 0.290 8 T C -0.170 174.590 174.700 0.100 0.000 0.993 8 T CA -0.765 61.373 62.100 0.063 0.000 0.975 8 T CB 1.414 70.319 68.868 0.062 0.000 0.981 8 T HN 0.661 nan 8.240 nan 0.000 0.439 9 S N 2.918 118.658 115.700 0.067 0.000 2.564 9 S HA 0.577 5.047 4.470 0.000 0.000 0.278 9 S C -0.149 174.514 174.600 0.105 0.000 1.333 9 S CA -0.638 57.588 58.200 0.042 0.000 1.048 9 S CB -0.137 63.045 63.200 -0.030 0.000 0.900 9 S HN 0.632 nan 8.310 nan 0.000 0.505 10 F N -0.142 119.808 119.950 -0.000 0.000 2.639 10 F HA 0.950 5.477 4.527 -0.000 0.000 0.339 10 F C -0.545 175.255 175.800 -0.000 0.000 1.071 10 F CA -1.509 56.492 58.000 -0.000 0.000 0.994 10 F CB 1.142 40.142 39.000 -0.000 0.000 1.341 10 F HN 0.563 nan 8.300 nan 0.000 0.498 11 A N 1.250 124.084 122.820 0.023 0.000 2.480 11 A HA 0.402 4.722 4.320 0.000 0.000 0.289 11 A C -0.802 176.896 177.584 0.190 0.000 1.044 11 A CA -0.727 51.270 52.037 -0.067 0.000 0.761 11 A CB 0.650 19.584 19.000 -0.109 0.000 1.289 11 A HN 0.881 nan 8.150 nan 0.000 0.401 12 E N 0.000 120.365 120.200 0.274 0.000 2.725 12 E HA 0.000 4.350 4.350 0.000 0.000 0.291 12 E CA 0.000 56.514 56.400 0.189 0.000 0.976 12 E CB 0.000 29.799 29.700 0.165 0.000 0.812 12 E HN 0.000 nan 8.360 nan 0.000 0.440