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 2os2_1_C DATA FIRST_RESID 31 DATA SEQUENCE STGGVXKPHR Y 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 31 S HA 0.000 nan 4.470 nan 0.000 0.327 31 S C 0.000 174.599 174.600 -0.002 0.000 1.055 31 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 31 S CB 0.000 nan 63.200 nan 0.000 0.593 32 T N 0.722 115.274 114.554 -0.003 0.000 2.888 32 T HA 0.927 5.278 4.350 0.002 0.000 0.284 32 T C 0.470 175.168 174.700 -0.003 0.000 1.017 32 T CA 0.517 62.616 62.100 -0.003 0.000 1.022 32 T CB 0.979 69.845 68.868 -0.002 0.000 1.013 32 T HN 2.251 nan 8.240 nan 0.000 0.465 33 G N 0.028 108.826 108.800 -0.004 0.000 2.320 33 G HA2 0.537 4.498 3.960 0.002 0.000 0.274 33 G HA3 0.537 4.498 3.960 0.002 0.000 0.274 33 G C -0.230 174.667 174.900 -0.006 0.000 1.324 33 G CA 0.072 45.169 45.100 -0.005 0.000 0.957 33 G HN 1.584 nan 8.290 nan 0.000 0.481 34 G N -2.457 106.339 108.800 -0.007 0.000 2.396 34 G HA2 0.530 4.491 3.960 0.002 0.000 0.254 34 G HA3 0.530 4.491 3.960 0.002 0.000 0.254 34 G C -0.395 174.500 174.900 -0.009 0.000 1.248 34 G CA 0.922 46.016 45.100 -0.009 0.000 1.033 34 G HN 2.255 nan 8.290 nan 0.000 0.502 38 P HA 0.171 nan 4.420 nan 0.000 0.272 38 P C -0.668 176.601 177.300 -0.053 0.000 1.230 38 P CA -0.011 63.075 63.100 -0.023 0.000 0.788 38 P CB 0.308 32.007 31.700 -0.001 0.000 0.949 39 H N -0.834 118.179 119.070 -0.095 0.000 3.046 39 H HA 0.523 5.080 4.556 0.002 0.000 0.303 39 H C 0.984 176.158 175.328 -0.256 0.000 1.002 39 H CA -0.068 55.874 56.048 -0.177 0.000 1.460 39 H CB -0.444 29.178 29.762 -0.232 0.000 1.493 39 H HN 0.767 nan 8.280 nan 0.000 0.559 40 R N 1.774 122.161 120.500 -0.188 0.000 2.583 40 R HA 0.575 4.916 4.340 0.002 0.000 0.268 40 R C -0.687 175.457 176.300 -0.260 0.000 1.101 40 R CA 0.098 56.119 56.100 -0.131 0.000 1.180 40 R CB 0.233 30.513 30.300 -0.032 0.000 1.128 40 R HN 0.864 nan 8.270 nan 0.000 0.568 41 Y N 0.000 120.300 120.300 -0.000 0.000 0.000 41 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 41 Y CA 0.000 58.100 58.100 -0.000 0.000 0.000 41 Y CB 0.000 38.460 38.460 -0.000 0.000 0.000 41 Y HN 0.000 nan 8.280 nan 0.000 0.000