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 1uh0_1_F DATA FIRST_RESID 4 DATA SEQUENCE SGKSQTVIVG PWGAK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.600 174.600 -0.001 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 4 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 5 G N 0.011 108.810 108.800 -0.000 0.000 3.448 5 G HA2 0.376 4.336 3.960 -0.000 0.000 0.261 5 G HA3 0.376 4.336 3.960 -0.000 0.000 0.261 5 G C -0.312 174.588 174.900 0.000 0.000 1.173 5 G CA -0.399 44.701 45.100 -0.000 0.000 0.835 5 G HN 0.570 nan 8.290 nan 0.000 0.534 6 K N 0.841 121.241 120.400 0.000 0.000 2.235 6 K HA 0.411 4.731 4.320 -0.000 0.000 0.266 6 K C 0.016 176.617 176.600 0.001 0.000 0.980 6 K CA -0.340 55.947 56.287 0.000 0.000 0.849 6 K CB 1.923 34.423 32.500 0.000 0.000 1.098 6 K HN 0.072 nan 8.250 nan 0.000 0.445 7 S N 2.923 118.624 115.700 0.001 0.000 2.562 7 S HA 0.016 4.486 4.470 -0.000 0.000 0.281 7 S C -0.435 174.167 174.600 0.002 0.000 1.333 7 S CA -0.387 57.814 58.200 0.002 0.000 1.052 7 S CB 0.346 63.547 63.200 0.003 0.000 0.884 7 S HN 0.541 nan 8.310 nan 0.000 0.506 8 Q N 1.896 121.697 119.800 0.002 0.000 2.416 8 Q HA 0.776 5.116 4.340 -0.000 0.000 0.279 8 Q C -0.642 175.360 176.000 0.003 0.000 1.101 8 Q CA -1.063 54.741 55.803 0.002 0.000 0.830 8 Q CB 1.802 30.540 28.738 -0.000 0.000 1.402 8 Q HN 0.613 nan 8.270 nan 0.000 0.445 9 T N -1.863 112.693 114.554 0.004 0.000 2.868 9 T HA 0.420 4.770 4.350 -0.000 0.000 0.306 9 T C -0.699 174.005 174.700 0.007 0.000 1.224 9 T CA -0.669 61.435 62.100 0.007 0.000 1.012 9 T CB 1.491 70.364 68.868 0.009 0.000 1.221 9 T HN 0.458 nan 8.240 nan 0.000 0.499 10 V N 2.736 122.656 119.914 0.010 0.000 2.763 10 V HA 0.318 4.438 4.120 -0.000 0.000 0.306 10 V C 0.153 176.256 176.094 0.014 0.000 1.059 10 V CA 0.313 62.619 62.300 0.010 0.000 1.138 10 V CB 0.167 32.000 31.823 0.016 0.000 0.940 10 V HN 0.710 nan 8.190 nan 0.000 0.489 11 I N 5.161 125.734 120.570 0.006 0.000 2.512 11 I HA 0.428 4.598 4.170 -0.000 0.000 0.287 11 I C -0.508 175.601 176.117 -0.012 0.000 1.069 11 I CA -0.761 60.543 61.300 0.006 0.000 1.056 11 I CB 2.040 40.037 38.000 -0.006 0.000 1.229 11 I HN 0.460 nan 8.210 nan 0.000 0.429 12 V N 2.715 122.636 119.914 0.013 0.000 2.547 12 V HA 1.099 5.219 4.120 -0.000 0.000 0.299 12 V C 0.268 176.254 176.094 -0.181 0.000 1.040 12 V CA -0.103 62.176 62.300 -0.036 0.000 0.913 12 V CB 0.905 32.801 31.823 0.121 0.000 0.992 12 V HN 1.085 nan 8.190 nan 0.000 0.449 13 G N 3.866 112.341 108.800 -0.542 0.000 2.334 13 G HA2 0.319 4.279 3.960 -0.000 0.000 0.315 13 G HA3 0.319 4.279 3.960 -0.000 0.000 0.315 13 G C -3.236 171.340 174.900 -0.540 0.000 1.284 13 G CA -0.272 44.312 45.100 -0.860 0.000 0.985 13 G HN 0.928 nan 8.290 nan 0.000 0.504 14 P HA 0.710 nan 4.420 nan 0.000 0.280 14 P C -1.062 175.955 177.300 -0.471 0.000 1.272 14 P CA -0.558 62.342 63.100 -0.332 0.000 0.819 14 P CB 0.699 32.319 31.700 -0.133 0.000 1.122 15 W N 0.022 121.322 121.300 -0.000 0.000 2.739 15 W HA 0.514 5.174 4.660 -0.000 0.000 0.331 15 W C 0.404 176.923 176.519 -0.000 0.000 1.049 15 W CA 0.239 57.584 57.345 -0.000 0.000 1.234 15 W CB 1.795 31.255 29.460 -0.000 0.000 1.404 15 W HN 0.888 nan 8.180 nan 0.000 0.477 16 G N 1.051 109.966 108.800 0.191 0.000 2.337 16 G HA2 0.203 4.163 3.960 -0.000 0.000 0.197 16 G HA3 0.203 4.163 3.960 -0.000 0.000 0.197 16 G C -0.687 174.249 174.900 0.060 0.000 1.238 16 G CA -0.408 44.761 45.100 0.114 0.000 1.119 16 G HN 0.839 nan 8.290 nan 0.000 0.514 17 A N 0.447 123.292 122.820 0.042 0.000 2.580 17 A HA 0.466 4.786 4.320 -0.000 0.000 0.244 17 A C 0.860 178.449 177.584 0.008 0.000 1.045 17 A CA 1.819 53.870 52.037 0.022 0.000 0.761 17 A CB -0.018 18.993 19.000 0.018 0.000 0.962 17 A HN 1.019 nan 8.150 nan 0.000 0.512 18 K N 0.000 120.400 120.400 -0.000 0.000 0.000 18 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 18 K CA 0.000 56.278 56.287 -0.015 0.000 0.000 18 K CB 0.000 32.491 32.500 -0.015 0.000 0.000 18 K HN 0.000 nan 8.250 nan 0.000 0.000