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 1i94_1_U DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRK 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 2 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.900 174.900 -0.000 0.000 0.946 2 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 3 K N -0.214 120.186 120.400 -0.000 0.000 2.728 3 K HA -0.333 3.987 4.320 -0.000 0.000 0.202 3 K C 2.711 179.311 176.600 -0.000 0.000 0.892 3 K CA 3.268 59.555 56.287 -0.000 0.000 0.885 3 K CB -1.552 30.948 32.500 -0.000 0.000 1.360 3 K HN 1.650 9.900 8.250 -0.000 0.000 0.539 4 G N 0.685 109.485 108.800 -0.000 0.000 2.443 4 G HA2 0.206 4.166 3.960 -0.000 0.000 0.219 4 G HA3 0.206 4.166 3.960 -0.000 0.000 0.219 4 G C 1.111 176.011 174.900 -0.000 0.000 1.131 4 G CA 1.124 46.224 45.100 -0.000 0.000 0.775 4 G HN 1.158 9.448 8.290 -0.000 0.000 0.547 5 D N 0.341 120.741 120.400 -0.000 0.000 2.359 5 D HA 0.458 5.098 4.640 -0.000 0.000 0.273 5 D C 1.642 177.942 176.300 -0.000 0.000 1.362 5 D CA 0.653 54.653 54.000 -0.000 0.000 1.010 5 D CB -0.595 40.205 40.800 -0.000 0.000 1.090 5 D HN 0.575 8.945 8.370 -0.000 0.000 0.521 6 R N 0.535 121.035 120.500 -0.000 0.000 2.316 6 R HA 0.168 4.508 4.340 -0.000 0.000 0.232 6 R C 1.954 178.254 176.300 -0.000 0.000 1.137 6 R CA 1.953 58.053 56.100 -0.000 0.000 1.012 6 R CB -0.999 29.301 30.300 -0.000 0.000 0.859 6 R HN 1.087 9.357 8.270 -0.000 0.000 0.474 7 R N 0.237 120.737 120.500 -0.000 0.000 3.463 7 R HA 0.618 4.958 4.340 -0.000 0.000 0.303 7 R C 0.619 176.919 176.300 -0.000 0.000 1.370 7 R CA 0.535 56.635 56.100 -0.000 0.000 1.524 7 R CB -0.970 29.330 30.300 -0.000 0.000 1.389 7 R HN 1.089 9.359 8.270 -0.000 0.000 0.640 8 T N -2.251 112.303 114.554 -0.000 0.000 2.649 8 T HA 0.624 4.974 4.350 -0.000 0.000 0.305 8 T C 1.397 176.097 174.700 -0.000 0.000 1.409 8 T CA 0.411 62.511 62.100 -0.000 0.000 1.021 8 T CB -0.012 68.856 68.868 -0.000 0.000 1.726 8 T HN 0.714 8.954 8.240 -0.000 0.000 0.475 9 R N -0.250 120.250 120.500 -0.000 0.000 2.078 9 R HA 0.331 4.671 4.340 -0.000 0.000 0.224 9 R C 2.915 179.215 176.300 -0.000 0.000 1.149 9 R CA 3.590 59.690 56.100 -0.000 0.000 0.916 9 R CB -1.973 28.327 30.300 -0.000 0.000 0.821 9 R HN 1.455 9.725 8.270 -0.000 0.000 0.434 10 R N -0.119 120.381 120.500 -0.000 0.000 2.154 10 R HA -0.109 4.231 4.340 -0.000 0.000 0.236 10 R C 3.091 179.391 176.300 -0.000 0.000 1.121 10 R CA 2.875 58.974 56.100 -0.000 0.000 0.915 10 R CB -2.208 28.092 30.300 -0.000 0.000 0.856 10 R HN 1.099 9.369 8.270 -0.000 0.000 0.431 11 G N 0.351 109.151 108.800 -0.000 0.000 2.728 11 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.224 11 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.224 11 G C 2.001 176.901 174.900 -0.000 0.000 1.123 11 G CA 3.457 48.556 45.100 -0.000 0.000 0.755 11 G HN 0.991 9.281 8.290 -0.000 0.000 0.622 12 K N 0.137 120.537 120.400 -0.000 0.000 1.967 12 K HA 0.261 4.581 4.320 -0.000 0.000 0.212 12 K C 3.002 179.602 176.600 -0.000 0.000 1.044 12 K CA 2.571 58.858 56.287 -0.000 0.000 0.942 12 K CB -1.496 31.004 32.500 -0.000 0.000 0.726 12 K HN 1.095 9.345 8.250 -0.000 0.000 0.440 13 I N -0.468 120.102 120.570 -0.000 0.000 2.151 13 I HA -0.237 3.933 4.170 -0.000 0.000 0.236 13 I C 3.010 179.127 176.117 -0.000 0.000 1.000 13 I CA 4.277 65.577 61.300 -0.000 0.000 1.285 13 I CB -2.371 35.629 38.000 -0.000 0.000 0.994 13 I HN 1.018 9.228 8.210 -0.000 0.000 0.396 14 W N 0.207 121.507 121.300 -0.000 0.000 2.336 14 W HA 0.004 4.664 4.660 -0.000 0.000 0.277 14 W C 2.817 179.336 176.519 -0.000 0.000 1.211 14 W CA 3.584 60.929 57.345 -0.000 0.000 1.187 14 W CB -1.295 28.165 29.460 -0.000 0.000 1.132 14 W HN 1.021 9.201 8.180 -0.000 0.000 0.562 15 R N -0.395 120.105 120.500 -0.000 0.000 2.290 15 R HA 0.448 4.788 4.340 -0.000 0.000 0.197 15 R C 2.334 178.634 176.300 -0.000 0.000 0.913 15 R CA 1.232 57.331 56.100 -0.000 0.000 1.040 15 R CB -1.003 29.297 30.300 -0.000 0.000 0.992 15 R HN 1.985 10.255 8.270 -0.000 0.000 0.500 16 G N -1.797 107.003 108.800 -0.000 0.000 2.160 16 G HA2 0.010 3.970 3.960 -0.000 0.000 0.251 16 G HA3 0.010 3.970 3.960 -0.000 0.000 0.251 16 G C 0.556 175.456 174.900 -0.000 0.000 1.008 16 G CA 1.201 46.301 45.100 -0.000 0.000 0.724 16 G HN 1.361 9.650 8.290 -0.000 0.000 0.514 17 T N -2.269 112.285 114.554 -0.000 0.000 2.940 17 T HA 1.006 5.356 4.350 -0.000 0.000 0.288 17 T C -0.160 174.540 174.700 -0.000 0.000 1.045 17 T CA 0.005 62.105 62.100 -0.000 0.000 1.018 17 T CB 1.274 70.142 68.868 -0.000 0.000 1.151 17 T HN 1.899 10.139 8.240 -0.000 0.000 0.529 18 Y N -1.122 119.178 120.300 -0.000 0.000 2.536 18 Y HA 0.908 5.458 4.550 -0.000 0.000 0.347 18 Y C 0.417 176.317 175.900 -0.000 0.000 1.000 18 Y CA -1.002 57.098 58.100 -0.000 0.000 1.051 18 Y CB 1.636 40.096 38.460 -0.000 0.000 1.259 18 Y HN 1.533 9.813 8.280 -0.000 0.000 0.468 19 G N -0.940 107.860 108.800 -0.000 0.000 2.561 19 G HA2 0.551 4.511 3.960 -0.000 0.000 0.310 19 G HA3 0.551 4.511 3.960 -0.000 0.000 0.310 19 G C 0.941 175.841 174.900 -0.000 0.000 1.292 19 G CA 0.372 45.472 45.100 -0.000 0.000 0.811 19 G HN 1.588 9.878 8.290 -0.000 0.000 0.482 20 K N -2.008 118.392 120.400 -0.000 0.000 2.173 20 K HA -0.004 4.316 4.320 -0.000 0.000 0.207 20 K C 2.361 178.961 176.600 -0.000 0.000 1.046 20 K CA 3.129 59.416 56.287 -0.000 0.000 0.929 20 K CB -1.669 30.831 32.500 -0.000 0.000 0.720 20 K HN 1.801 10.051 8.250 -0.000 0.000 0.453 21 Y N -0.895 119.405 120.300 -0.000 0.000 2.461 21 Y HA 0.540 5.090 4.550 -0.000 0.000 0.277 21 Y C 1.683 177.583 175.900 -0.000 0.000 1.182 21 Y CA 0.918 59.018 58.100 -0.000 0.000 1.276 21 Y CB -0.516 37.944 38.460 -0.000 0.000 1.087 21 Y HN 0.791 9.071 8.280 -0.000 0.000 0.519 22 R N -0.205 120.295 120.500 -0.000 0.000 2.924 22 R HA 0.588 4.928 4.340 -0.000 0.000 0.233 22 R C -2.139 174.161 176.300 -0.000 0.000 1.685 22 R CA -0.529 55.571 56.100 -0.000 0.000 1.462 22 R CB -0.678 29.622 30.300 -0.000 0.000 1.542 22 R HN 0.712 8.982 8.270 -0.000 0.000 0.667 23 P HA 0.458 4.878 4.420 -0.000 0.000 0.272 23 P C 1.080 178.380 177.300 -0.000 0.000 1.248 23 P CA 1.266 64.366 63.100 -0.000 0.000 0.799 23 P CB 0.557 32.257 31.700 -0.000 0.000 0.997 24 R N -0.120 120.380 120.500 -0.000 0.000 2.105 24 R HA 0.524 4.864 4.340 -0.000 0.000 0.214 24 R C 1.354 177.654 176.300 -0.000 0.000 1.091 24 R CA 2.579 58.679 56.100 -0.000 0.000 1.007 24 R CB -0.878 29.422 30.300 -0.000 0.000 0.912 24 R HN 1.086 9.356 8.270 -0.000 0.000 0.450 25 K N 0.000 120.400 120.400 -0.000 0.000 2.780 25 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 25 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 25 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 25 K HN 0.000 8.250 8.250 -0.000 0.000 0.543