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_H 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 -0.002 0.000 0.593 5 G N -0.001 108.799 108.800 -0.001 0.000 3.448 5 G HA2 0.363 4.323 3.960 0.000 0.000 0.261 5 G HA3 0.363 4.323 3.960 0.000 0.000 0.261 5 G C -0.284 174.616 174.900 0.000 0.000 1.173 5 G CA -0.386 44.714 45.100 -0.000 0.000 0.835 5 G HN 0.576 nan 8.290 nan 0.000 0.534 6 K N 0.866 121.266 120.400 -0.000 0.000 2.265 6 K HA 0.406 4.726 4.320 0.000 0.000 0.267 6 K C 0.020 176.620 176.600 0.001 0.000 0.994 6 K CA -0.333 55.954 56.287 0.000 0.000 0.860 6 K CB 1.912 34.412 32.500 -0.000 0.000 1.099 6 K HN 0.066 nan 8.250 nan 0.000 0.448 7 S N 2.958 118.659 115.700 0.001 0.000 2.562 7 S HA 0.007 4.477 4.470 0.000 0.000 0.281 7 S C -0.422 174.179 174.600 0.002 0.000 1.333 7 S CA -0.368 57.833 58.200 0.002 0.000 1.052 7 S CB 0.329 63.531 63.200 0.002 0.000 0.884 7 S HN 0.539 nan 8.310 nan 0.000 0.506 8 Q N 1.954 121.755 119.800 0.002 0.000 2.416 8 Q HA 0.777 5.117 4.340 0.000 0.000 0.279 8 Q C -0.632 175.370 176.000 0.003 0.000 1.101 8 Q CA -1.065 54.739 55.803 0.002 0.000 0.830 8 Q CB 1.804 30.542 28.738 -0.000 0.000 1.402 8 Q HN 0.612 nan 8.270 nan 0.000 0.445 9 T N -1.912 112.644 114.554 0.004 0.000 2.868 9 T HA 0.417 4.767 4.350 0.000 0.000 0.306 9 T C -0.703 174.001 174.700 0.007 0.000 1.224 9 T CA -0.674 61.430 62.100 0.006 0.000 1.012 9 T CB 1.476 70.350 68.868 0.009 0.000 1.221 9 T HN 0.457 nan 8.240 nan 0.000 0.499 10 V N 2.734 122.654 119.914 0.009 0.000 2.673 10 V HA 0.311 4.431 4.120 0.000 0.000 0.303 10 V C 0.161 176.263 176.094 0.014 0.000 1.046 10 V CA 0.321 62.627 62.300 0.010 0.000 1.126 10 V CB 0.109 31.942 31.823 0.015 0.000 0.934 10 V HN 0.704 nan 8.190 nan 0.000 0.487 11 I N 5.256 125.830 120.570 0.005 0.000 2.512 11 I HA 0.437 4.607 4.170 0.000 0.000 0.287 11 I C -0.510 175.599 176.117 -0.013 0.000 1.069 11 I CA -0.769 60.534 61.300 0.005 0.000 1.056 11 I CB 2.062 40.057 38.000 -0.007 0.000 1.229 11 I HN 0.463 nan 8.210 nan 0.000 0.429 12 V N 2.698 122.619 119.914 0.011 0.000 2.547 12 V HA 1.100 5.220 4.120 0.000 0.000 0.299 12 V C 0.242 176.222 176.094 -0.191 0.000 1.040 12 V CA -0.131 62.145 62.300 -0.040 0.000 0.913 12 V CB 0.913 32.808 31.823 0.119 0.000 0.992 12 V HN 1.081 nan 8.190 nan 0.000 0.449 13 G N 3.868 112.333 108.800 -0.559 0.000 2.346 13 G HA2 0.330 4.290 3.960 0.000 0.000 0.294 13 G HA3 0.330 4.290 3.960 0.000 0.000 0.294 13 G C -3.272 171.296 174.900 -0.554 0.000 1.294 13 G CA -0.271 44.299 45.100 -0.884 0.000 0.962 13 G HN 0.919 nan 8.290 nan 0.000 0.508 14 P HA 0.706 nan 4.420 nan 0.000 0.280 14 P C -1.062 175.958 177.300 -0.468 0.000 1.272 14 P CA -0.559 62.340 63.100 -0.334 0.000 0.819 14 P CB 0.711 32.331 31.700 -0.133 0.000 1.122 15 W N 0.045 121.345 121.300 -0.000 0.000 2.739 15 W HA 0.510 5.170 4.660 -0.000 0.000 0.331 15 W C 0.438 176.957 176.519 -0.000 0.000 1.049 15 W CA 0.256 57.601 57.345 -0.000 0.000 1.234 15 W CB 1.781 31.241 29.460 -0.000 0.000 1.404 15 W HN 0.886 nan 8.180 nan 0.000 0.477 16 G N 1.116 110.035 108.800 0.198 0.000 2.341 16 G HA2 0.169 4.129 3.960 0.000 0.000 0.196 16 G HA3 0.169 4.129 3.960 0.000 0.000 0.196 16 G C -0.601 174.337 174.900 0.063 0.000 1.231 16 G CA -0.351 44.819 45.100 0.117 0.000 1.155 16 G HN 0.847 nan 8.290 nan 0.000 0.529 17 A N 0.456 123.302 122.820 0.044 0.000 2.580 17 A HA 0.493 4.813 4.320 0.000 0.000 0.244 17 A C 0.895 178.484 177.584 0.009 0.000 1.045 17 A CA 1.926 53.977 52.037 0.023 0.000 0.761 17 A CB 0.055 19.066 19.000 0.019 0.000 0.962 17 A HN 1.496 nan 8.150 nan 0.000 0.512 18 K N 0.000 120.401 120.400 0.002 0.000 0.000 18 K HA 0.000 4.320 4.320 0.000 0.000 0.000 18 K CA 0.000 56.280 56.287 -0.012 0.000 0.000 18 K CB 0.000 32.495 32.500 -0.009 0.000 0.000 18 K HN 0.000 nan 8.250 nan 0.000 0.000