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 1fiw_1_L DATA FIRST_RESID 3 DATA SEQUENCE TTCDGPCGVR FRQN 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.700 174.700 -0.000 0.000 1.109 3 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 3 T CB 0.000 68.868 68.868 0.000 0.000 0.612 4 T N -1.338 113.216 114.554 -0.000 0.000 2.929 4 T HA -0.055 4.295 4.350 0.000 0.000 0.271 4 T C 1.749 176.448 174.700 -0.001 0.000 1.085 4 T CA 1.272 63.372 62.100 0.000 0.000 1.125 4 T CB -0.726 68.142 68.868 0.000 0.000 0.874 4 T HN 0.512 nan 8.240 nan 0.000 0.494 5 C N 1.955 121.254 119.300 -0.002 0.000 2.673 5 C HA 0.278 4.738 4.460 0.000 0.000 0.274 5 C C 0.272 175.260 174.990 -0.003 0.000 1.276 5 C CA -1.097 57.919 59.018 -0.003 0.000 1.701 5 C CB -1.464 26.273 27.740 -0.004 0.000 1.836 5 C HN 0.531 nan 8.230 nan 0.000 0.596 6 D N 0.055 120.454 120.400 -0.001 0.000 2.332 6 D HA 0.631 5.271 4.640 0.000 0.000 0.252 6 D C 0.629 176.929 176.300 0.000 0.000 1.050 6 D CA 0.790 54.790 54.000 -0.001 0.000 0.970 6 D CB 0.867 41.667 40.800 -0.000 0.000 1.141 6 D HN 0.389 nan 8.370 nan 0.000 0.485 7 G N 0.008 108.808 108.800 0.000 0.000 2.362 7 G HA2 0.037 3.997 3.960 0.000 0.000 0.517 7 G HA3 0.037 3.997 3.960 0.000 0.000 0.517 7 G C -2.560 172.341 174.900 0.001 0.000 1.256 7 G CA -1.166 43.935 45.100 0.002 0.000 1.027 7 G HN 0.544 nan 8.290 nan 0.000 0.491 8 P HA 0.453 nan 4.420 nan 0.000 0.269 8 P C 0.798 178.098 177.300 0.001 0.000 1.252 8 P CA -0.080 63.022 63.100 0.003 0.000 0.780 8 P CB -0.152 31.552 31.700 0.006 0.000 0.829 9 C N 0.921 120.220 119.300 -0.001 0.000 2.649 9 C HA 0.686 5.146 4.460 0.000 0.000 0.377 9 C C 1.578 176.565 174.990 -0.005 0.000 1.321 9 C CA 0.356 59.371 59.018 -0.004 0.000 2.368 9 C CB -0.326 27.411 27.740 -0.005 0.000 2.597 9 C HN 1.002 nan 8.230 nan 0.000 0.678 10 G N 0.575 109.369 108.800 -0.011 0.000 2.179 10 G HA2 -0.101 3.859 3.960 0.000 0.000 0.257 10 G HA3 -0.101 3.859 3.960 0.000 0.000 0.257 10 G C -0.089 174.803 174.900 -0.013 0.000 1.010 10 G CA 0.423 45.515 45.100 -0.014 0.000 0.736 10 G HN 2.271 nan 8.290 nan 0.000 0.513 11 V N 0.073 119.980 119.914 -0.011 0.000 2.439 11 V HA 0.798 4.918 4.120 0.000 0.000 0.282 11 V C 0.679 176.760 176.094 -0.022 0.000 1.039 11 V CA -1.004 61.295 62.300 -0.000 0.000 0.913 11 V CB 0.771 32.602 31.823 0.015 0.000 0.983 11 V HN 0.430 nan 8.190 nan 0.000 0.460 12 R N 4.368 124.856 120.500 -0.020 0.000 2.549 12 R HA 0.546 4.886 4.340 0.000 0.000 0.267 12 R C -0.120 176.188 176.300 0.014 0.000 1.045 12 R CA -0.508 55.517 56.100 -0.125 0.000 1.115 12 R CB 0.377 30.555 30.300 -0.203 0.000 1.121 12 R HN 0.771 nan 8.270 nan 0.000 0.543 13 F N 0.021 119.971 119.950 -0.000 0.000 3.048 13 F HA -0.272 4.255 4.527 -0.000 0.000 0.269 13 F C 1.167 176.967 175.800 -0.000 0.000 0.960 13 F CA 0.245 58.245 58.000 -0.000 0.000 0.909 13 F CB -1.239 37.761 39.000 -0.000 0.000 0.837 13 F HN 0.631 nan 8.300 nan 0.000 0.768 14 R N 0.358 120.918 120.500 0.101 0.000 2.332 14 R HA -0.261 4.079 4.340 0.000 0.000 0.239 14 R C 1.990 178.333 176.300 0.071 0.000 1.160 14 R CA 1.863 58.003 56.100 0.067 0.000 1.020 14 R CB -0.321 29.996 30.300 0.028 0.000 0.859 14 R HN 0.690 nan 8.270 nan 0.000 0.478 15 Q N 0.166 120.024 119.800 0.097 0.000 2.230 15 Q HA -0.019 4.321 4.340 0.000 0.000 0.202 15 Q C 0.207 176.245 176.000 0.063 0.000 0.963 15 Q CA 0.665 56.514 55.803 0.077 0.000 0.866 15 Q CB -0.025 28.773 28.738 0.100 0.000 0.931 15 Q HN 0.304 nan 8.270 nan 0.000 0.452 16 N N 0.000 118.746 118.700 0.076 0.000 1.763 16 N HA 0.000 4.740 4.740 0.000 0.000 0.220 16 N CA 0.000 53.074 53.050 0.040 0.000 0.885 16 N CB 0.000 38.493 38.487 0.010 0.000 1.341 16 N HN 0.000 nan 8.380 nan 0.000 0.667