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 2bj4_1_D DATA FIRST_RESID 1 DATA SEQUENCE LTSRDFGSWY A 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.934 176.870 0.107 0.000 1.165 1 L CA 0.000 54.889 54.840 0.082 0.000 0.813 1 L CB 0.000 42.132 42.059 0.122 0.000 0.961 2 T N -0.952 113.681 114.554 0.132 0.000 2.804 2 T HA 0.465 4.815 4.350 0.000 0.000 0.290 2 T C 1.002 175.858 174.700 0.261 0.000 1.099 2 T CA 0.101 62.287 62.100 0.142 0.000 1.011 2 T CB 1.235 70.145 68.868 0.070 0.000 1.291 2 T HN 0.815 nan 8.240 nan 0.000 0.523 3 S N 0.349 116.195 115.700 0.244 0.000 2.420 3 S HA -0.204 4.266 4.470 0.000 0.000 0.237 3 S C 1.806 176.716 174.600 0.516 0.000 1.023 3 S CA 1.003 59.427 58.200 0.374 0.000 0.991 3 S CB -0.799 62.599 63.200 0.330 0.000 0.792 3 S HN 0.733 nan 8.310 nan 0.000 0.488 4 R N 1.427 122.033 120.500 0.177 0.000 2.241 4 R HA 0.017 4.357 4.340 0.000 0.000 0.224 4 R C 0.939 177.143 176.300 -0.160 0.000 1.101 4 R CA 1.325 57.242 56.100 -0.306 0.000 0.995 4 R CB -0.360 29.617 30.300 -0.539 0.000 0.870 4 R HN 0.587 nan 8.270 nan 0.000 0.463 5 D N -0.416 120.000 120.400 0.027 0.000 2.340 5 D HA 0.018 4.659 4.640 0.000 0.000 0.220 5 D C -0.358 175.764 176.300 -0.296 0.000 1.039 5 D CA 0.652 54.569 54.000 -0.138 0.000 0.866 5 D CB 0.240 40.906 40.800 -0.224 0.000 0.913 5 D HN 0.044 nan 8.370 nan 0.000 0.523 6 F N 0.311 120.378 119.950 0.195 0.000 2.546 6 F HA 0.483 5.010 4.527 0.000 0.000 0.320 6 F C 1.283 177.258 175.800 0.291 0.000 1.076 6 F CA -0.516 57.598 58.000 0.190 0.000 0.928 6 F CB 1.897 40.976 39.000 0.132 0.000 1.189 6 F HN -0.017 nan 8.300 nan 0.000 0.465 7 G N 1.148 110.132 108.800 0.307 0.000 2.697 7 G HA2 -0.111 3.849 3.960 0.000 0.000 0.240 7 G HA3 -0.111 3.849 3.960 0.000 0.000 0.240 7 G C -0.610 174.377 174.900 0.145 0.000 1.346 7 G CA -0.317 44.873 45.100 0.149 0.000 0.887 7 G HN 0.890 nan 8.290 nan 0.000 0.569 8 S N -1.007 114.649 115.700 -0.073 0.000 2.525 8 S HA 0.754 5.224 4.470 0.000 0.000 0.290 8 S C -1.005 173.397 174.600 -0.330 0.000 1.152 8 S CA -0.194 57.970 58.200 -0.060 0.000 1.072 8 S CB 0.707 63.843 63.200 -0.106 0.000 1.027 8 S HN 0.753 nan 8.310 nan 0.000 0.500 9 W N 3.404 124.653 121.300 -0.085 0.000 2.819 9 W HA 0.476 5.135 4.660 -0.000 0.000 0.337 9 W C 0.081 176.567 176.519 -0.055 0.000 1.077 9 W CA -0.695 56.605 57.345 -0.075 0.000 1.226 9 W CB 0.588 30.044 29.460 -0.006 0.000 1.419 9 W HN 0.746 nan 8.180 nan 0.000 0.502 10 Y N 1.644 122.048 120.300 0.174 0.000 2.207 10 Y HA 0.085 4.635 4.550 0.000 0.000 0.287 10 Y C 1.358 177.334 175.900 0.126 0.000 1.156 10 Y CA 1.747 59.913 58.100 0.110 0.000 1.182 10 Y CB -0.384 38.121 38.460 0.076 0.000 0.979 10 Y HN 0.386 nan 8.280 nan 0.000 0.521 11 A N 0.000 123.016 122.820 0.327 0.000 0.000 11 A HA 0.000 4.320 4.320 0.000 0.000 0.000 11 A CA 0.000 52.159 52.037 0.204 0.000 0.000 11 A CB 0.000 19.091 19.000 0.151 0.000 0.000 11 A HN 0.000 nan 8.150 nan 0.000 0.000