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 2x9t_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 0.000 174.793 174.900 -0.179 0.000 0.946 2 G CA 0.000 45.024 45.100 -0.127 0.000 0.502 3 K N -0.313 119.931 120.400 -0.260 0.000 2.737 3 K HA 0.064 4.384 4.320 -0.000 0.000 0.206 3 K C 1.439 177.657 176.600 -0.637 0.000 0.986 3 K CA 0.887 56.928 56.287 -0.410 0.000 1.006 3 K CB -0.058 32.047 32.500 -0.658 0.000 0.824 3 K HN 0.592 nan 8.250 nan 0.000 0.484 4 G N -0.138 108.434 108.800 -0.380 0.000 3.314 4 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.230 4 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.230 4 G C -0.419 174.392 174.900 -0.149 0.000 1.058 4 G CA -0.339 44.568 45.100 -0.323 0.000 0.926 4 G HN 0.130 nan 8.290 nan 0.000 0.564 5 D N 1.435 121.757 120.400 -0.129 0.000 2.416 5 D HA 0.152 4.792 4.640 -0.000 0.000 0.240 5 D C 1.223 177.465 176.300 -0.096 0.000 1.250 5 D CA -0.225 53.711 54.000 -0.107 0.000 0.967 5 D CB 0.535 41.274 40.800 -0.102 0.000 1.059 5 D HN 0.199 nan 8.370 nan 0.000 0.512 6 R N 2.039 122.487 120.500 -0.088 0.000 2.395 6 R HA -0.015 4.325 4.340 -0.000 0.000 0.203 6 R C 0.791 176.981 176.300 -0.185 0.000 1.076 6 R CA 0.582 56.636 56.100 -0.077 0.000 1.059 6 R CB 0.251 30.524 30.300 -0.044 0.000 0.860 6 R HN 0.130 nan 8.270 nan 0.000 0.476 7 R N 0.552 120.873 120.500 -0.298 0.000 2.816 7 R HA 0.099 4.439 4.340 -0.000 0.000 0.382 7 R C -0.227 175.795 176.300 -0.464 0.000 1.140 7 R CA 0.009 55.688 56.100 -0.701 0.000 1.050 7 R CB 0.993 30.815 30.300 -0.796 0.000 1.396 7 R HN 0.175 nan 8.270 nan 0.000 0.583 8 T N -3.978 110.488 114.554 -0.146 0.000 2.598 8 T HA 0.281 4.631 4.350 -0.000 0.000 0.289 8 T C 0.636 175.375 174.700 0.065 0.000 1.056 8 T CA -0.848 61.257 62.100 0.008 0.000 1.088 8 T CB 1.728 70.585 68.868 -0.018 0.000 1.519 8 T HN 0.027 nan 8.240 nan 0.000 0.488 9 R N 0.687 121.224 120.500 0.061 0.000 2.072 9 R HA 0.250 4.590 4.340 -0.000 0.000 0.221 9 R C 2.448 178.776 176.300 0.047 0.000 1.166 9 R CA 1.610 57.746 56.100 0.060 0.000 0.917 9 R CB -0.957 29.374 30.300 0.051 0.000 0.815 9 R HN 0.679 nan 8.270 nan 0.000 0.444 10 R N 0.037 120.561 120.500 0.040 0.000 2.200 10 R HA -0.010 4.330 4.340 -0.000 0.000 0.234 10 R C 2.231 178.579 176.300 0.080 0.000 1.127 10 R CA 1.034 57.169 56.100 0.057 0.000 0.989 10 R CB -0.626 29.696 30.300 0.037 0.000 0.869 10 R HN 0.562 nan 8.270 nan 0.000 0.459 11 G N 1.465 110.290 108.800 0.041 0.000 2.469 11 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.219 11 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.219 11 G C 1.319 176.271 174.900 0.086 0.000 1.150 11 G CA 0.973 46.097 45.100 0.040 0.000 0.763 11 G HN 0.189 nan 8.290 nan 0.000 0.561 12 K N -0.219 120.207 120.400 0.045 0.000 2.242 12 K HA 0.341 4.661 4.320 -0.000 0.000 0.200 12 K C 2.347 178.919 176.600 -0.046 0.000 1.050 12 K CA -0.033 56.246 56.287 -0.013 0.000 0.981 12 K CB -0.213 32.251 32.500 -0.061 0.000 0.795 12 K HN 0.353 nan 8.250 nan 0.000 0.477 13 I N -0.661 119.909 120.570 0.001 0.000 2.069 13 I HA -0.305 3.865 4.170 -0.000 0.000 0.237 13 I C 2.035 178.174 176.117 0.037 0.000 1.053 13 I CA 1.631 62.931 61.300 0.000 0.000 1.311 13 I CB -0.351 37.678 38.000 0.048 0.000 1.030 13 I HN 0.294 nan 8.210 nan 0.000 0.398 14 W N 1.901 123.166 121.300 -0.059 0.000 2.392 14 W HA -0.219 4.441 4.660 -0.000 0.000 0.279 14 W C 2.618 179.105 176.519 -0.055 0.000 1.225 14 W CA 1.404 58.720 57.345 -0.048 0.000 1.233 14 W CB -0.053 29.384 29.460 -0.038 0.000 1.122 14 W HN -0.052 nan 8.180 nan 0.000 0.561 15 R N 0.092 120.622 120.500 0.051 0.000 2.080 15 R HA 0.147 4.487 4.340 -0.000 0.000 0.222 15 R C 1.721 177.896 176.300 -0.209 0.000 1.107 15 R CA 1.788 57.830 56.100 -0.097 0.000 0.980 15 R CB -0.562 29.778 30.300 0.068 0.000 0.879 15 R HN 0.121 nan 8.270 nan 0.000 0.439 16 G N -0.114 108.572 108.800 -0.191 0.000 2.140 16 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.211 16 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.211 16 G C 0.027 174.787 174.900 -0.234 0.000 1.013 16 G CA 0.385 45.357 45.100 -0.214 0.000 0.705 16 G HN 0.642 nan 8.290 nan 0.000 0.508 17 T N -2.661 111.722 114.554 -0.285 0.000 2.742 17 T HA 0.806 5.156 4.350 -0.000 0.000 0.282 17 T C -0.752 173.675 174.700 -0.455 0.000 1.025 17 T CA -1.081 60.878 62.100 -0.236 0.000 1.020 17 T CB 2.364 71.198 68.868 -0.056 0.000 1.317 17 T HN 0.578 nan 8.240 nan 0.000 0.538 18 Y N -1.345 118.976 120.300 0.036 0.000 2.492 18 Y HA 0.740 5.290 4.550 -0.000 0.000 0.346 18 Y C 0.596 176.531 175.900 0.058 0.000 0.997 18 Y CA -0.570 57.557 58.100 0.046 0.000 1.025 18 Y CB 2.688 41.166 38.460 0.031 0.000 1.263 18 Y HN 1.259 nan 8.280 nan 0.000 0.454 19 G N 0.883 109.819 108.800 0.227 0.000 2.706 19 G HA2 0.203 4.163 3.960 -0.000 0.000 0.307 19 G HA3 0.203 4.163 3.960 -0.000 0.000 0.307 19 G C -0.227 174.768 174.900 0.157 0.000 1.307 19 G CA -0.902 44.307 45.100 0.182 0.000 0.790 19 G HN 0.539 nan 8.290 nan 0.000 0.503 20 K N -1.184 119.295 120.400 0.132 0.000 2.218 20 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 20 K C 0.897 177.414 176.600 -0.138 0.000 1.046 20 K CA 1.590 57.861 56.287 -0.027 0.000 0.933 20 K CB -0.247 32.191 32.500 -0.104 0.000 0.728 20 K HN 0.451 nan 8.250 nan 0.000 0.454 21 Y N -0.041 120.285 120.300 0.044 0.000 2.495 21 Y HA 0.229 4.779 4.550 -0.000 0.000 0.293 21 Y C 0.289 176.220 175.900 0.051 0.000 1.186 21 Y CA -0.051 58.072 58.100 0.039 0.000 1.266 21 Y CB 0.582 39.059 38.460 0.030 0.000 1.101 21 Y HN -0.034 nan 8.280 nan 0.000 0.517 22 R N 0.207 120.810 120.500 0.170 0.000 2.719 22 R HA 0.151 4.491 4.340 -0.000 0.000 0.175 22 R C -3.405 173.026 176.300 0.219 0.000 1.355 22 R CA -0.991 55.215 56.100 0.176 0.000 1.082 22 R CB 0.289 30.689 30.300 0.165 0.000 1.468 22 R HN 0.010 nan 8.270 nan 0.000 0.682 23 P HA 0.076 nan 4.420 nan 0.000 0.271 23 P C -0.669 176.670 177.300 0.064 0.000 1.233 23 P CA -0.145 63.007 63.100 0.085 0.000 0.789 23 P CB 0.518 32.234 31.700 0.027 0.000 0.951 24 R N 2.071 122.527 120.500 -0.073 0.000 2.609 24 R HA 0.093 4.433 4.340 -0.000 0.000 0.271 24 R C 0.446 176.689 176.300 -0.095 0.000 1.403 24 R CA -0.041 55.932 56.100 -0.210 0.000 1.138 24 R CB -0.591 29.482 30.300 -0.378 0.000 1.142 24 R HN 0.462 nan 8.270 nan 0.000 0.559 25 K N 0.330 120.714 120.400 -0.027 0.000 1.421 25 K HA -0.360 3.960 4.320 -0.000 0.000 0.718 25 K C -0.714 175.877 176.600 -0.015 0.000 1.762 25 K CA 1.844 58.125 56.287 -0.009 0.000 1.298 25 K CB 0.017 32.507 32.500 -0.017 0.000 2.292 25 K HN 0.599 nan 8.250 nan 0.000 0.525 26 K N 0.000 120.394 120.400 -0.009 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