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 2uub_1_U DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRKK 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 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.815 174.900 -0.142 0.000 0.946 2 G CA 0.000 45.040 45.100 -0.100 0.000 0.502 3 K N -0.298 119.992 120.400 -0.183 0.000 2.444 3 K HA -0.074 4.246 4.320 0.000 0.000 0.200 3 K C 1.952 178.255 176.600 -0.494 0.000 1.045 3 K CA 1.333 57.441 56.287 -0.298 0.000 0.934 3 K CB -0.072 32.166 32.500 -0.436 0.000 0.756 3 K HN 0.460 nan 8.250 nan 0.000 0.477 4 G N 0.239 108.802 108.800 -0.394 0.000 2.921 4 G HA2 -0.095 3.865 3.960 0.000 0.000 0.213 4 G HA3 -0.095 3.865 3.960 0.000 0.000 0.213 4 G C -0.117 174.657 174.900 -0.211 0.000 1.143 4 G CA -0.301 44.570 45.100 -0.381 0.000 0.764 4 G HN 0.104 nan 8.290 nan 0.000 0.542 5 D N 0.705 121.005 120.400 -0.166 0.000 2.352 5 D HA 0.186 4.826 4.640 0.000 0.000 0.245 5 D C 1.458 177.688 176.300 -0.118 0.000 1.224 5 D CA -0.293 53.627 54.000 -0.134 0.000 0.879 5 D CB 0.700 41.423 40.800 -0.129 0.000 1.057 5 D HN 0.095 nan 8.370 nan 0.000 0.491 6 R N 2.523 122.960 120.500 -0.105 0.000 2.152 6 R HA -0.017 4.323 4.340 0.000 0.000 0.232 6 R C 1.016 177.228 176.300 -0.146 0.000 1.117 6 R CA 0.719 56.776 56.100 -0.072 0.000 0.981 6 R CB 0.248 30.527 30.300 -0.036 0.000 0.870 6 R HN 0.264 nan 8.270 nan 0.000 0.451 7 R N 1.364 121.674 120.500 -0.316 0.000 3.192 7 R HA 0.040 4.380 4.340 0.000 0.000 0.264 7 R C -0.071 175.827 176.300 -0.670 0.000 1.464 7 R CA 0.225 55.842 56.100 -0.806 0.000 1.309 7 R CB 0.208 29.963 30.300 -0.909 0.000 1.283 7 R HN 0.198 nan 8.270 nan 0.000 0.584 8 T N -4.534 109.881 114.554 -0.232 0.000 2.838 8 T HA 0.314 4.664 4.350 0.000 0.000 0.292 8 T C 0.715 175.449 174.700 0.057 0.000 1.113 8 T CA -1.050 61.015 62.100 -0.057 0.000 1.008 8 T CB 2.331 71.162 68.868 -0.062 0.000 1.259 8 T HN -0.076 nan 8.240 nan 0.000 0.520 9 R N 0.432 120.981 120.500 0.081 0.000 2.075 9 R HA 0.109 4.449 4.340 0.000 0.000 0.230 9 R C 2.604 178.944 176.300 0.067 0.000 1.140 9 R CA 1.744 57.898 56.100 0.090 0.000 0.928 9 R CB -0.711 29.635 30.300 0.076 0.000 0.834 9 R HN 0.736 nan 8.270 nan 0.000 0.429 10 R N -0.869 119.662 120.500 0.053 0.000 2.096 10 R HA -0.103 4.237 4.340 0.000 0.000 0.240 10 R C 2.322 178.677 176.300 0.091 0.000 1.139 10 R CA 1.542 57.682 56.100 0.066 0.000 0.952 10 R CB -0.906 29.419 30.300 0.043 0.000 0.854 10 R HN 0.495 nan 8.270 nan 0.000 0.436 11 G N 1.392 110.217 108.800 0.042 0.000 2.513 11 G HA2 -0.339 3.621 3.960 0.000 0.000 0.219 11 G HA3 -0.339 3.621 3.960 0.000 0.000 0.219 11 G C 1.344 176.306 174.900 0.104 0.000 1.160 11 G CA 1.147 46.273 45.100 0.043 0.000 0.767 11 G HN 0.165 nan 8.290 nan 0.000 0.571 12 K N 0.319 120.761 120.400 0.071 0.000 2.001 12 K HA 0.119 4.439 4.320 0.000 0.000 0.208 12 K C 2.482 179.078 176.600 -0.007 0.000 1.048 12 K CA 0.654 56.964 56.287 0.038 0.000 0.932 12 K CB -0.602 31.923 32.500 0.043 0.000 0.715 12 K HN 0.415 nan 8.250 nan 0.000 0.437 13 I N -1.040 119.537 120.570 0.012 0.000 2.118 13 I HA -0.327 3.843 4.170 0.000 0.000 0.241 13 I C 2.055 178.182 176.117 0.018 0.000 1.070 13 I CA 1.528 62.818 61.300 -0.016 0.000 1.327 13 I CB -0.371 37.647 38.000 0.030 0.000 1.034 13 I HN 0.304 nan 8.210 nan 0.000 0.405 14 W N 2.246 123.509 121.300 -0.060 0.000 2.315 14 W HA -0.238 4.422 4.660 -0.000 0.000 0.323 14 W C 2.632 179.118 176.519 -0.056 0.000 1.233 14 W CA 1.660 58.975 57.345 -0.049 0.000 1.267 14 W CB -0.214 29.224 29.460 -0.038 0.000 1.160 14 W HN -0.041 nan 8.180 nan 0.000 0.474 15 R N 0.257 120.890 120.500 0.223 0.000 2.339 15 R HA 0.085 4.425 4.340 0.000 0.000 0.199 15 R C 1.604 177.857 176.300 -0.078 0.000 1.018 15 R CA 0.826 56.971 56.100 0.076 0.000 1.036 15 R CB -0.964 29.436 30.300 0.166 0.000 0.899 15 R HN 0.410 nan 8.270 nan 0.000 0.473 16 G N 1.930 110.652 108.800 -0.130 0.000 2.233 16 G HA2 -0.359 3.601 3.960 0.000 0.000 0.270 16 G HA3 -0.359 3.601 3.960 0.000 0.000 0.270 16 G C 0.447 175.187 174.900 -0.267 0.000 1.011 16 G CA 1.104 46.083 45.100 -0.201 0.000 0.762 16 G HN 0.526 nan 8.290 nan 0.000 0.511 17 T N -3.086 111.332 114.554 -0.226 0.000 2.888 17 T HA 0.779 5.129 4.350 0.000 0.000 0.283 17 T C -0.034 174.428 174.700 -0.398 0.000 1.013 17 T CA -0.632 61.344 62.100 -0.207 0.000 0.938 17 T CB 1.912 70.762 68.868 -0.030 0.000 1.298 17 T HN 0.388 nan 8.240 nan 0.000 0.580 18 Y N -1.736 118.593 120.300 0.049 0.000 2.677 18 Y HA 0.678 5.228 4.550 0.000 0.000 0.334 18 Y C 0.696 176.629 175.900 0.054 0.000 1.154 18 Y CA -0.323 57.806 58.100 0.048 0.000 1.070 18 Y CB 2.330 40.807 38.460 0.029 0.000 1.294 18 Y HN 1.280 nan 8.280 nan 0.000 0.475 19 G N 0.385 109.337 108.800 0.253 0.000 2.350 19 G HA2 -0.024 3.936 3.960 0.000 0.000 0.282 19 G HA3 -0.024 3.936 3.960 0.000 0.000 0.282 19 G C -0.225 174.712 174.900 0.062 0.000 1.314 19 G CA -0.374 44.807 45.100 0.134 0.000 0.915 19 G HN 0.626 nan 8.290 nan 0.000 0.499 20 K N -0.943 119.435 120.400 -0.035 0.000 2.077 20 K HA -0.182 4.138 4.320 0.000 0.000 0.213 20 K C 1.863 178.256 176.600 -0.345 0.000 1.051 20 K CA 2.620 58.763 56.287 -0.240 0.000 0.929 20 K CB -0.341 31.914 32.500 -0.408 0.000 0.715 20 K HN 0.494 nan 8.250 nan 0.000 0.451 21 Y N -0.509 119.821 120.300 0.051 0.000 2.529 21 Y HA 0.135 4.685 4.550 0.000 0.000 0.290 21 Y C 0.479 176.416 175.900 0.062 0.000 1.177 21 Y CA 0.178 58.306 58.100 0.047 0.000 1.305 21 Y CB 0.497 38.978 38.460 0.036 0.000 1.047 21 Y HN -0.007 nan 8.280 nan 0.000 0.522 22 R N 0.610 121.209 120.500 0.166 0.000 3.154 22 R HA 0.191 4.531 4.340 0.000 0.000 0.260 22 R C -3.605 172.849 176.300 0.256 0.000 1.515 22 R CA -1.318 54.895 56.100 0.189 0.000 0.997 22 R CB 0.942 31.350 30.300 0.180 0.000 1.437 22 R HN -0.099 nan 8.270 nan 0.000 0.398 23 P HA 0.356 nan 4.420 nan 0.000 0.282 23 P C -0.922 176.366 177.300 -0.021 0.000 1.259 23 P CA -0.745 62.393 63.100 0.063 0.000 0.826 23 P CB 0.740 32.440 31.700 -0.000 0.000 1.064 24 R N 1.466 121.811 120.500 -0.258 0.000 4.154 24 R HA 0.181 4.521 4.340 0.000 0.000 0.186 24 R C 0.258 176.453 176.300 -0.175 0.000 1.750 24 R CA -0.078 55.772 56.100 -0.417 0.000 1.431 24 R CB -1.069 28.885 30.300 -0.576 0.000 1.383 24 R HN 0.397 nan 8.270 nan 0.000 0.788 25 K N -0.358 119.995 120.400 -0.078 0.000 1.662 25 K HA -0.311 4.009 4.320 0.000 0.000 0.637 25 K C -0.260 176.315 176.600 -0.042 0.000 1.779 25 K CA 1.720 57.984 56.287 -0.039 0.000 1.097 25 K CB -0.190 32.289 32.500 -0.035 0.000 1.876 25 K HN 0.506 nan 8.250 nan 0.000 0.629 26 K N 0.000 120.382 120.400 -0.029 0.000 0.000 26 K HA 0.000 4.320 4.320 0.000 0.000 0.000 26 K CA 0.000 nan 56.287 nan 0.000 0.000 26 K CB 0.000 nan 32.500 nan 0.000 0.000 26 K HN 0.000 nan 8.250 nan 0.000 0.000