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 3jtt_1_F DATA FIRST_RESID 1 DATA SEQUENCE YTSGPGIRY 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.902 175.900 0.003 0.000 1.272 1 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 1 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 2 T N 0.486 114.858 114.554 -0.304 0.000 2.910 2 T HA 0.420 4.770 4.350 0.000 0.000 0.293 2 T C 0.825 175.344 174.700 -0.301 0.000 1.015 2 T CA -0.034 61.933 62.100 -0.221 0.000 1.094 2 T CB 1.511 70.280 68.868 -0.166 0.000 0.968 2 T HN 0.760 nan 8.240 nan 0.000 0.521 3 S N 0.302 115.922 115.700 -0.133 0.000 2.593 3 S HA 0.402 4.872 4.470 0.000 0.000 0.236 3 S C 1.067 175.630 174.600 -0.062 0.000 0.991 3 S CA -0.491 57.655 58.200 -0.090 0.000 0.963 3 S CB -0.255 62.926 63.200 -0.032 0.000 0.865 3 S HN 1.038 nan 8.310 nan 0.000 0.488 4 G N 1.874 110.635 108.800 -0.065 0.000 2.516 4 G HA2 0.569 4.529 3.960 0.000 0.000 0.276 4 G HA3 0.569 4.529 3.960 0.000 0.000 0.276 4 G C -2.939 171.930 174.900 -0.052 0.000 1.390 4 G CA -1.235 43.838 45.100 -0.046 0.000 1.050 4 G HN 0.384 nan 8.290 nan 0.000 0.519 5 P HA 0.531 nan 4.420 nan 0.000 0.298 5 P C -0.083 177.198 177.300 -0.032 0.000 1.334 5 P CA -0.226 62.857 63.100 -0.028 0.000 0.942 5 P CB 2.185 33.873 31.700 -0.020 0.000 1.162 6 G N 1.081 109.856 108.800 -0.040 0.000 3.209 6 G HA2 0.551 4.511 3.960 0.000 0.000 0.236 6 G HA3 0.551 4.511 3.960 0.000 0.000 0.236 6 G C -0.525 174.339 174.900 -0.060 0.000 1.329 6 G CA -0.636 44.433 45.100 -0.051 0.000 1.015 6 G HN 0.317 nan 8.290 nan 0.000 0.571 7 I N 0.426 120.949 120.570 -0.078 0.000 3.094 7 I HA 0.096 4.266 4.170 0.000 0.000 0.291 7 I C 1.276 177.331 176.117 -0.104 0.000 1.250 7 I CA -0.207 61.045 61.300 -0.079 0.000 1.401 7 I CB -0.173 37.776 38.000 -0.086 0.000 1.343 7 I HN 0.398 nan 8.210 nan 0.000 0.599 8 R N 2.953 123.425 120.500 -0.046 0.000 2.577 8 R HA 0.284 4.624 4.340 0.000 0.000 0.269 8 R C -0.547 175.743 176.300 -0.018 0.000 1.084 8 R CA -0.477 55.635 56.100 0.018 0.000 1.163 8 R CB 0.329 30.666 30.300 0.063 0.000 1.100 8 R HN 0.301 nan 8.270 nan 0.000 0.547 9 Y N 0.000 120.297 120.300 -0.004 0.000 2.660 9 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 9 Y CA 0.000 58.098 58.100 -0.003 0.000 1.940 9 Y CB 0.000 38.458 38.460 -0.003 0.000 1.050 9 Y HN 0.000 nan 8.280 nan 0.000 0.758