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 2f6a_1_E DATA FIRST_RESID 1 DATA SEQUENCE GPXGPXGPXG PXGPRGRTGP XGPXGPXGP 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 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 14 P HA 0.552 4.972 4.420 -0.000 0.000 0.274 14 P C 0.009 177.309 177.300 -0.000 0.000 1.246 14 P CA -0.619 62.481 63.100 -0.000 0.000 0.795 14 P CB 0.575 32.276 31.700 -0.000 0.000 1.006 15 R N -0.016 120.484 120.500 -0.000 0.000 2.643 15 R HA 0.396 4.736 4.340 -0.000 0.000 0.270 15 R C 0.751 177.051 176.300 -0.000 0.000 1.061 15 R CA 0.012 56.112 56.100 -0.000 0.000 1.107 15 R CB 0.116 30.416 30.300 -0.000 0.000 0.999 15 R HN 0.755 9.025 8.270 -0.000 0.000 0.460 16 G N 2.380 111.180 108.800 -0.000 0.000 2.684 16 G HA2 0.044 4.004 3.960 -0.000 0.000 0.255 16 G HA3 0.044 4.004 3.960 -0.000 0.000 0.255 16 G C -0.509 174.391 174.900 -0.000 0.000 1.219 16 G CA -0.583 44.517 45.100 -0.000 0.000 0.901 16 G HN 0.607 8.897 8.290 -0.000 0.000 0.548 17 R N -0.543 119.957 120.500 -0.000 0.000 2.694 17 R HA 0.206 4.546 4.340 -0.000 0.000 0.268 17 R C 0.190 176.490 176.300 -0.000 0.000 1.061 17 R CA -0.088 56.012 56.100 -0.000 0.000 1.133 17 R CB 0.069 30.369 30.300 -0.000 0.000 1.020 17 R HN 0.427 8.697 8.270 -0.000 0.000 0.475 18 T N 1.437 115.991 114.554 -0.000 0.000 2.888 18 T HA 0.091 4.441 4.350 -0.000 0.000 0.301 18 T C 0.859 175.559 174.700 -0.000 0.000 1.001 18 T CA -0.140 61.960 62.100 -0.000 0.000 1.147 18 T CB 0.840 69.708 68.868 -0.000 0.000 0.931 18 T HN 0.686 8.926 8.240 -0.000 0.000 0.541 19 G N 3.667 112.467 108.800 -0.000 0.000 2.559 19 G HA2 0.387 4.347 3.960 -0.000 0.000 0.235 19 G HA3 0.387 4.347 3.960 -0.000 0.000 0.235 19 G C -1.640 173.260 174.900 -0.000 0.000 1.266 19 G CA -1.046 44.054 45.100 -0.000 0.000 0.847 19 G HN 0.529 8.819 8.290 -0.000 0.000 0.583 29 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 29 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 29 P CB 0.000 31.700 31.700 -0.000 0.000 0.000