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 3kxf_1_R DATA FIRST_RESID 1 DATA SEQUENCE LPEPLPQGQL TAY 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 0.000 176.871 176.870 0.002 0.000 1.165 1 L CA 0.000 54.841 54.840 0.002 0.000 0.813 1 L CB 0.000 42.059 42.059 0.001 0.000 0.961 2 P HA 0.204 nan 4.420 nan 0.000 0.274 2 P C -0.834 176.467 177.300 0.001 0.000 1.246 2 P CA -0.444 62.658 63.100 0.003 0.000 0.795 2 P CB 0.686 32.389 31.700 0.005 0.000 1.006 3 E N 1.580 121.780 120.200 0.000 0.000 2.341 3 E HA 0.068 4.418 4.350 0.000 0.000 0.256 3 E C -1.688 174.909 176.600 -0.005 0.000 1.125 3 E CA -1.179 55.218 56.400 -0.004 0.000 0.939 3 E CB -0.021 29.675 29.700 -0.007 0.000 0.991 3 E HN 0.252 nan 8.360 nan 0.000 0.458 4 P HA 0.123 nan 4.420 nan 0.000 0.274 4 P C -0.440 176.856 177.300 -0.008 0.000 1.256 4 P CA -0.410 62.687 63.100 -0.005 0.000 0.795 4 P CB 0.518 32.215 31.700 -0.004 0.000 1.038 5 L N 1.635 122.853 121.223 -0.007 0.000 2.456 5 L HA 0.247 4.587 4.340 0.000 0.000 0.272 5 L C -1.384 175.480 176.870 -0.010 0.000 1.189 5 L CA -1.498 53.337 54.840 -0.009 0.000 0.846 5 L CB -0.661 41.394 42.059 -0.007 0.000 1.111 5 L HN 0.376 nan 8.230 nan 0.000 0.475 6 P HA 0.177 nan 4.420 nan 0.000 0.279 6 P C -0.260 177.034 177.300 -0.010 0.000 1.276 6 P CA -0.602 62.491 63.100 -0.012 0.000 0.801 6 P CB 0.831 32.521 31.700 -0.016 0.000 1.127 7 Q N -0.457 119.337 119.800 -0.009 0.000 2.167 7 Q HA 0.007 4.347 4.340 0.000 0.000 0.202 7 Q C 1.602 177.597 176.000 -0.008 0.000 0.970 7 Q CA 1.423 57.221 55.803 -0.008 0.000 0.855 7 Q CB -0.443 28.291 28.738 -0.007 0.000 0.911 7 Q HN 0.669 nan 8.270 nan 0.000 0.438 8 G N 1.128 109.922 108.800 -0.011 0.000 2.803 8 G HA2 0.060 4.020 3.960 0.000 0.000 0.177 8 G HA3 0.060 4.020 3.960 0.000 0.000 0.177 8 G C -0.285 174.607 174.900 -0.012 0.000 1.629 8 G CA -0.290 44.803 45.100 -0.011 0.000 1.077 8 G HN 0.273 nan 8.290 nan 0.000 0.556 9 Q N -1.118 118.673 119.800 -0.015 0.000 2.274 9 Q HA 0.572 4.912 4.340 0.000 0.000 0.260 9 Q C -0.956 175.030 176.000 -0.023 0.000 0.974 9 Q CA -0.950 54.843 55.803 -0.016 0.000 0.876 9 Q CB 1.879 30.609 28.738 -0.014 0.000 1.297 9 Q HN 0.328 nan 8.270 nan 0.000 0.446 10 L N 3.482 124.692 121.223 -0.023 0.000 2.536 10 L HA 0.204 4.544 4.340 0.000 0.000 0.282 10 L C -0.771 176.073 176.870 -0.042 0.000 1.147 10 L CA 0.717 55.538 54.840 -0.032 0.000 0.936 10 L CB 0.015 42.060 42.059 -0.023 0.000 1.279 10 L HN 0.791 nan 8.230 nan 0.000 0.461 11 T N 4.827 119.345 114.554 -0.061 0.000 2.902 11 T HA 0.413 4.763 4.350 0.000 0.000 0.301 11 T C 0.614 175.249 174.700 -0.109 0.000 1.012 11 T CA 0.242 62.297 62.100 -0.074 0.000 1.151 11 T CB 0.547 69.364 68.868 -0.085 0.000 0.946 11 T HN 0.812 nan 8.240 nan 0.000 0.542 12 A N 3.133 125.911 122.820 -0.070 0.000 2.240 12 A HA 0.661 4.981 4.320 0.000 0.000 0.292 12 A C -0.298 177.234 177.584 -0.086 0.000 1.121 12 A CA -0.646 51.361 52.037 -0.050 0.000 0.851 12 A CB 0.176 19.198 19.000 0.037 0.000 1.167 12 A HN 0.776 nan 8.150 nan 0.000 0.503 13 Y N 0.000 120.300 120.300 -0.000 0.000 0.000 13 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 13 Y CA 0.000 58.100 58.100 -0.000 0.000 0.000 13 Y CB 0.000 38.460 38.460 -0.000 0.000 0.000 13 Y HN 0.000 nan 8.280 nan 0.000 0.000