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 2bx9_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVIATDDLEV ACPKCERAGE IEGTPCPACS GKGVILTAQG YTLLDFIQKH DATA SEQUENCE LNK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 V N 1.912 121.819 119.914 -0.011 0.000 2.278 2 V HA -0.113 4.007 4.120 0.000 0.000 0.251 2 V C 0.984 177.070 176.094 -0.014 0.000 1.062 2 V CA 2.055 64.347 62.300 -0.013 0.000 1.038 2 V CB -0.320 31.494 31.823 -0.016 0.000 0.646 2 V HN 0.711 nan 8.190 nan 0.000 0.447 3 I N -0.336 120.226 120.570 -0.014 0.000 2.476 3 I HA 0.546 4.716 4.170 0.000 0.000 0.281 3 I C -0.095 176.015 176.117 -0.012 0.000 1.040 3 I CA -0.262 61.030 61.300 -0.014 0.000 1.094 3 I CB 1.413 39.403 38.000 -0.017 0.000 1.219 3 I HN 0.166 nan 8.210 nan 0.000 0.450 4 A N 4.103 126.917 122.820 -0.011 0.000 2.256 4 A HA 0.541 4.862 4.320 0.000 0.000 0.318 4 A C 1.122 178.699 177.584 -0.012 0.000 1.103 4 A CA -0.280 51.751 52.037 -0.010 0.000 0.860 4 A CB 0.734 19.729 19.000 -0.009 0.000 1.182 4 A HN 0.665 nan 8.150 nan 0.000 0.501 5 T N 0.726 115.273 114.554 -0.012 0.000 2.720 5 T HA -0.154 4.197 4.350 0.000 0.000 0.268 5 T C 1.190 175.880 174.700 -0.018 0.000 1.037 5 T CA 2.211 64.302 62.100 -0.016 0.000 1.144 5 T CB -0.493 68.366 68.868 -0.014 0.000 0.864 5 T HN 0.881 nan 8.240 nan 0.000 0.444 6 D N 1.225 121.617 120.400 -0.014 0.000 2.378 6 D HA -0.073 4.568 4.640 0.000 0.000 0.222 6 D C 1.051 177.344 176.300 -0.013 0.000 0.980 6 D CA 0.525 54.517 54.000 -0.013 0.000 0.907 6 D CB -0.381 40.414 40.800 -0.009 0.000 0.899 6 D HN 0.272 nan 8.370 nan 0.000 0.527 7 D N -0.338 120.054 120.400 -0.013 0.000 2.348 7 D HA 0.089 4.729 4.640 0.000 0.000 0.211 7 D C 1.847 178.137 176.300 -0.017 0.000 0.998 7 D CA 0.299 54.292 54.000 -0.012 0.000 0.873 7 D CB 0.309 41.102 40.800 -0.011 0.000 0.925 7 D HN 0.324 nan 8.370 nan 0.000 0.524 8 L N -0.285 120.923 121.223 -0.025 0.000 2.445 8 L HA 0.258 4.598 4.340 0.000 0.000 0.207 8 L C 0.494 177.327 176.870 -0.062 0.000 1.053 8 L CA 0.400 55.215 54.840 -0.041 0.000 0.841 8 L CB 0.333 42.368 42.059 -0.041 0.000 1.074 8 L HN -0.216 nan 8.230 nan 0.000 0.479 9 E N -0.189 119.982 120.200 -0.049 0.000 2.256 9 E HA 0.498 4.848 4.350 0.000 0.000 0.267 9 E C -1.344 175.237 176.600 -0.032 0.000 0.892 9 E CA -0.570 55.798 56.400 -0.053 0.000 0.775 9 E CB 3.365 33.035 29.700 -0.050 0.000 1.207 9 E HN -0.236 nan 8.360 nan 0.000 0.420 10 V N 1.823 121.721 119.914 -0.028 0.000 2.435 10 V HA 0.456 4.576 4.120 0.000 0.000 0.290 10 V C -0.097 175.990 176.094 -0.012 0.000 1.030 10 V CA -0.759 61.533 62.300 -0.014 0.000 0.881 10 V CB 1.535 33.355 31.823 -0.004 0.000 0.983 10 V HN 0.838 nan 8.190 nan 0.000 0.445 11 A N 3.621 126.436 122.820 -0.009 0.000 2.492 11 A HA 0.205 4.525 4.320 0.000 0.000 0.254 11 A C 0.474 178.056 177.584 -0.003 0.000 1.091 11 A CA 0.028 52.061 52.037 -0.007 0.000 0.768 11 A CB -0.128 18.869 19.000 -0.005 0.000 1.028 11 A HN 1.102 nan 8.150 nan 0.000 0.498 12 C N 5.877 125.175 119.300 -0.002 0.000 2.657 12 C HA 0.365 4.826 4.460 0.000 0.000 0.404 12 C C -1.040 173.952 174.990 0.002 0.000 1.369 12 C CA -1.212 57.807 59.018 0.002 0.000 1.665 12 C CB -0.422 27.319 27.740 0.002 0.000 2.453 12 C HN 0.725 nan 8.230 nan 0.000 0.599 13 P HA 0.008 nan 4.420 nan 0.000 0.241 13 P C 1.209 178.511 177.300 0.004 0.000 1.191 13 P CA 0.908 64.010 63.100 0.004 0.000 0.771 13 P CB -0.051 31.652 31.700 0.004 0.000 0.929 14 K N -0.113 120.290 120.400 0.005 0.000 2.314 14 K HA -0.005 4.315 4.320 0.000 0.000 0.198 14 K C 0.958 177.560 176.600 0.004 0.000 1.045 14 K CA 1.280 57.570 56.287 0.005 0.000 0.988 14 K CB 0.054 32.558 32.500 0.006 0.000 0.783 14 K HN 0.258 nan 8.250 nan 0.000 0.484 15 C N -1.406 117.896 119.300 0.003 0.000 3.785 15 C HA 0.402 4.862 4.460 0.000 0.000 0.312 15 C C -0.178 174.813 174.990 0.001 0.000 1.566 15 C CA -0.540 58.479 59.018 0.002 0.000 1.837 15 C CB -0.183 27.558 27.740 0.003 0.000 2.826 15 C HN 0.467 nan 8.230 nan 0.000 0.667 16 E N 1.014 121.214 120.200 0.001 0.000 2.513 16 E HA -0.285 4.065 4.350 0.000 0.000 0.257 16 E C 0.701 177.300 176.600 -0.001 0.000 1.098 16 E CA 0.762 57.162 56.400 -0.000 0.000 0.752 16 E CB -1.246 28.454 29.700 0.000 0.000 1.324 16 E HN 0.797 nan 8.360 nan 0.000 0.403 17 R N -3.059 117.440 120.500 -0.002 0.000 3.728 17 R HA -0.313 4.027 4.340 0.000 0.000 0.478 17 R C 1.278 177.576 176.300 -0.003 0.000 0.932 17 R CA 1.121 57.219 56.100 -0.003 0.000 1.317 17 R CB -1.662 28.636 30.300 -0.004 0.000 1.987 17 R HN 0.412 nan 8.270 nan 0.000 0.509 18 A N -0.595 122.225 122.820 -0.001 0.000 1.975 18 A HA 0.383 4.703 4.320 0.000 0.000 0.215 18 A C 1.808 179.392 177.584 -0.000 0.000 1.170 18 A CA 2.060 54.097 52.037 -0.001 0.000 0.656 18 A CB -0.083 18.917 19.000 -0.000 0.000 0.821 18 A HN 1.054 nan 8.150 nan 0.000 0.449 19 G N -1.147 107.653 108.800 0.000 0.000 2.420 19 G HA2 -0.217 3.744 3.960 0.000 0.000 0.221 19 G HA3 -0.217 3.744 3.960 0.000 0.000 0.221 19 G C 0.127 175.028 174.900 0.002 0.000 1.117 19 G CA 0.283 45.383 45.100 0.001 0.000 0.657 19 G HN 0.578 nan 8.290 nan 0.000 0.512 20 E N 0.170 120.371 120.200 0.002 0.000 2.195 20 E HA 0.669 5.019 4.350 0.000 0.000 0.271 20 E C -0.551 176.050 176.600 0.002 0.000 0.923 20 E CA -0.715 55.687 56.400 0.002 0.000 0.790 20 E CB 2.066 31.767 29.700 0.002 0.000 1.155 20 E HN 0.321 nan 8.360 nan 0.000 0.402 21 I N 2.683 123.255 120.570 0.003 0.000 2.354 21 I HA 0.098 4.269 4.170 0.000 0.000 0.286 21 I C -0.013 176.106 176.117 0.002 0.000 1.007 21 I CA -0.081 61.220 61.300 0.003 0.000 1.167 21 I CB 0.788 38.790 38.000 0.003 0.000 1.320 21 I HN 0.686 nan 8.210 nan 0.000 0.458 22 E N 4.590 124.791 120.200 0.002 0.000 2.440 22 E HA -0.295 4.056 4.350 0.000 0.000 0.246 22 E C 1.095 177.697 176.600 0.002 0.000 1.165 22 E CA 0.592 56.993 56.400 0.002 0.000 0.726 22 E CB -1.120 28.581 29.700 0.002 0.000 1.271 22 E HN 1.200 nan 8.360 nan 0.000 0.397 23 G N -0.846 107.955 108.800 0.002 0.000 2.258 23 G HA2 -0.351 3.609 3.960 0.000 0.000 0.233 23 G HA3 -0.351 3.609 3.960 0.000 0.000 0.233 23 G C 0.405 175.306 174.900 0.002 0.000 1.006 23 G CA 0.473 45.574 45.100 0.002 0.000 0.620 23 G HN 0.782 nan 8.290 nan 0.000 0.511 24 T N 0.157 114.712 114.554 0.003 0.000 2.875 24 T HA 0.638 4.988 4.350 0.000 0.000 0.284 24 T C -2.666 172.036 174.700 0.004 0.000 0.995 24 T CA -1.770 60.332 62.100 0.003 0.000 1.060 24 T CB 2.390 71.260 68.868 0.003 0.000 0.967 24 T HN 0.071 nan 8.240 nan 0.000 0.476 25 P HA 0.103 nan 4.420 nan 0.000 0.261 25 P C 0.162 177.466 177.300 0.006 0.000 1.183 25 P CA -0.567 62.536 63.100 0.005 0.000 0.761 25 P CB 0.002 31.705 31.700 0.006 0.000 0.785 26 C N 7.266 126.569 119.300 0.006 0.000 2.629 26 C HA 0.207 4.668 4.460 0.000 0.000 0.410 26 C C -0.947 174.048 174.990 0.009 0.000 1.339 26 C CA -1.543 57.479 59.018 0.007 0.000 1.810 26 C CB -0.558 27.185 27.740 0.006 0.000 2.549 26 C HN 0.545 nan 8.230 nan 0.000 0.589 27 P HA -0.039 nan 4.420 nan 0.000 0.220 27 P C 1.276 178.584 177.300 0.014 0.000 1.148 27 P CA 1.994 65.101 63.100 0.011 0.000 0.803 27 P CB 0.075 31.780 31.700 0.009 0.000 0.782 28 A N 0.117 122.945 122.820 0.013 0.000 1.823 28 A HA -0.166 4.155 4.320 0.000 0.000 0.214 28 A C 2.271 179.867 177.584 0.020 0.000 1.225 28 A CA 1.737 53.784 52.037 0.016 0.000 0.604 28 A CB -1.578 17.430 19.000 0.014 0.000 0.878 28 A HN 0.403 nan 8.150 nan 0.000 0.450 29 C N -1.471 117.839 119.300 0.015 0.000 2.576 29 C HA 0.429 4.889 4.460 0.000 0.000 0.267 29 C C 1.117 176.116 174.990 0.016 0.000 1.364 29 C CA -0.107 58.920 59.018 0.015 0.000 1.723 29 C CB -1.556 26.188 27.740 0.007 0.000 1.778 29 C HN 0.687 nan 8.230 nan 0.000 0.572 30 S N 0.427 116.137 115.700 0.017 0.000 3.614 30 S HA -0.022 4.448 4.470 0.000 0.000 0.360 30 S C 1.376 175.984 174.600 0.012 0.000 1.023 30 S CA 1.364 59.574 58.200 0.016 0.000 1.114 30 S CB -1.880 61.334 63.200 0.023 0.000 0.907 30 S HN 2.271 nan 8.310 nan 0.000 0.470 31 G N 0.198 109.003 108.800 0.009 0.000 2.241 31 G HA2 -0.345 3.615 3.960 0.000 0.000 0.244 31 G HA3 -0.345 3.615 3.960 0.000 0.000 0.244 31 G C 0.817 175.719 174.900 0.003 0.000 0.998 31 G CA 0.629 45.733 45.100 0.006 0.000 0.621 31 G HN 0.496 nan 8.290 nan 0.000 0.519 32 K N 0.538 120.940 120.400 0.003 0.000 2.228 32 K HA 0.192 4.512 4.320 0.000 0.000 0.202 32 K C 2.160 178.757 176.600 -0.005 0.000 1.051 32 K CA 1.511 57.796 56.287 -0.002 0.000 0.960 32 K CB -0.429 32.067 32.500 -0.006 0.000 0.743 32 K HN 1.497 nan 8.250 nan 0.000 0.458 33 G N 0.563 109.362 108.800 -0.003 0.000 2.176 33 G HA2 -0.225 3.735 3.960 0.000 0.000 0.253 33 G HA3 -0.225 3.735 3.960 0.000 0.000 0.253 33 G C -0.051 174.845 174.900 -0.007 0.000 0.979 33 G CA 0.296 45.394 45.100 -0.004 0.000 0.641 33 G HN 0.204 nan 8.290 nan 0.000 0.530 34 V N 0.573 120.481 119.914 -0.011 0.000 2.969 34 V HA 0.673 4.793 4.120 0.000 0.000 0.304 34 V C -0.928 175.152 176.094 -0.023 0.000 1.192 34 V CA -0.877 61.412 62.300 -0.019 0.000 0.962 34 V CB 2.032 33.839 31.823 -0.026 0.000 1.045 34 V HN 0.362 nan 8.190 nan 0.000 0.428 35 I N 5.662 126.218 120.570 -0.023 0.000 2.433 35 I HA 0.482 4.652 4.170 0.000 0.000 0.292 35 I C -0.408 175.674 176.117 -0.058 0.000 1.001 35 I CA -0.572 60.716 61.300 -0.020 0.000 1.119 35 I CB 1.782 39.790 38.000 0.013 0.000 1.289 35 I HN 0.350 nan 8.210 nan 0.000 0.438 36 L N 5.009 126.150 121.223 -0.135 0.000 2.397 36 L HA 0.346 4.687 4.340 0.000 0.000 0.271 36 L C 0.865 177.666 176.870 -0.115 0.000 1.148 36 L CA -0.384 54.289 54.840 -0.278 0.000 0.825 36 L CB 0.824 42.397 42.059 -0.811 0.000 1.117 36 L HN 0.669 nan 8.230 nan 0.000 0.456 37 T N -0.902 113.607 114.554 -0.075 0.000 2.847 37 T HA 0.408 4.758 4.350 0.000 0.000 0.279 37 T C 1.191 175.957 174.700 0.110 0.000 0.984 37 T CA -0.210 61.908 62.100 0.030 0.000 0.988 37 T CB 1.547 70.420 68.868 0.008 0.000 1.040 37 T HN 0.626 nan 8.240 nan 0.000 0.528 38 A N 0.364 123.265 122.820 0.135 0.000 1.908 38 A HA -0.157 4.163 4.320 0.000 0.000 0.218 38 A C 2.398 180.053 177.584 0.118 0.000 1.181 38 A CA 2.230 54.360 52.037 0.155 0.000 0.627 38 A CB -1.328 17.726 19.000 0.090 0.000 0.818 38 A HN 0.938 nan 8.150 nan 0.000 0.445 39 Q N -0.192 119.645 119.800 0.061 0.000 2.061 39 Q HA -0.054 4.286 4.340 0.000 0.000 0.204 39 Q C 1.953 177.971 176.000 0.030 0.000 0.984 39 Q CA 2.396 58.219 55.803 0.034 0.000 0.846 39 Q CB -0.984 27.760 28.738 0.010 0.000 0.902 39 Q HN 0.482 nan 8.270 nan 0.000 0.421 40 G N -1.160 107.639 108.800 -0.001 0.000 2.402 40 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 40 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 40 G C 1.082 175.956 174.900 -0.043 0.000 1.162 40 G CA 0.829 45.895 45.100 -0.058 0.000 0.777 40 G HN 0.478 nan 8.290 nan 0.000 0.539 41 Y N 1.026 121.343 120.300 0.027 0.000 2.181 41 Y HA -0.141 4.409 4.550 0.000 0.000 0.288 41 Y C 3.390 179.321 175.900 0.051 0.000 1.146 41 Y CA 1.508 59.629 58.100 0.035 0.000 1.164 41 Y CB -0.226 38.251 38.460 0.028 0.000 0.982 41 Y HN 0.144 nan 8.280 nan 0.000 0.515 42 T N 0.649 115.322 114.554 0.197 0.000 2.684 42 T HA -0.204 4.146 4.350 0.000 0.000 0.267 42 T C 1.984 176.772 174.700 0.147 0.000 1.036 42 T CA 1.396 63.581 62.100 0.142 0.000 1.148 42 T CB -0.532 68.384 68.868 0.079 0.000 0.863 42 T HN 0.230 nan 8.240 nan 0.000 0.436 43 L N 0.344 121.630 121.223 0.105 0.000 1.989 43 L HA -0.067 4.273 4.340 0.000 0.000 0.211 43 L C 2.583 179.569 176.870 0.194 0.000 1.071 43 L CA 1.282 56.197 54.840 0.125 0.000 0.749 43 L CB -0.593 41.504 42.059 0.063 0.000 0.890 43 L HN 0.260 nan 8.230 nan 0.000 0.431 44 L N -0.232 121.073 121.223 0.136 0.000 2.042 44 L HA -0.292 4.049 4.340 0.000 0.000 0.210 44 L C 1.978 178.942 176.870 0.157 0.000 1.076 44 L CA 1.799 56.713 54.840 0.122 0.000 0.749 44 L CB -0.250 41.857 42.059 0.080 0.000 0.893 44 L HN 0.325 nan 8.230 nan 0.000 0.432 45 D N -1.129 119.388 120.400 0.195 0.000 2.149 45 D HA -0.217 4.423 4.640 0.000 0.000 0.201 45 D C 1.777 178.197 176.300 0.200 0.000 0.972 45 D CA 0.985 55.090 54.000 0.175 0.000 0.835 45 D CB -0.036 40.866 40.800 0.170 0.000 0.966 45 D HN 0.286 nan 8.370 nan 0.000 0.476 46 F N 1.034 121.050 119.950 0.111 0.000 2.102 46 F HA -0.151 4.376 4.527 0.000 0.000 0.298 46 F C 1.810 177.718 175.800 0.180 0.000 1.105 46 F CA 1.166 59.260 58.000 0.156 0.000 1.239 46 F CB -0.043 39.003 39.000 0.078 0.000 0.991 46 F HN -0.103 nan 8.300 nan 0.000 0.474 47 I N 0.485 121.123 120.570 0.114 0.000 2.202 47 I HA -0.269 3.901 4.170 0.000 0.000 0.242 47 I C 2.340 178.433 176.117 -0.040 0.000 1.091 47 I CA 1.400 62.692 61.300 -0.013 0.000 1.368 47 I CB -1.601 36.459 38.000 0.099 0.000 1.058 47 I HN 0.319 nan 8.210 nan 0.000 0.410 48 Q N 0.414 120.220 119.800 0.009 0.000 2.234 48 Q HA -0.236 4.104 4.340 0.000 0.000 0.206 48 Q C 2.230 178.197 176.000 -0.055 0.000 0.980 48 Q CA 1.482 57.280 55.803 -0.009 0.000 0.869 48 Q CB -0.051 28.699 28.738 0.021 0.000 0.912 48 Q HN 0.440 nan 8.270 nan 0.000 0.436 49 K N -0.505 119.844 120.400 -0.084 0.000 2.137 49 K HA -0.100 4.220 4.320 0.000 0.000 0.202 49 K C 1.344 177.729 176.600 -0.358 0.000 1.052 49 K CA 0.921 57.090 56.287 -0.197 0.000 0.961 49 K CB 0.259 32.650 32.500 -0.182 0.000 0.741 49 K HN 0.324 nan 8.250 nan 0.000 0.452 50 H N -0.509 118.400 119.070 -0.269 0.000 2.729 50 H HA 0.076 4.632 4.556 0.000 0.000 0.263 50 H C 0.031 175.241 175.328 -0.197 0.000 0.961 50 H CA -0.332 55.548 56.048 -0.280 0.000 1.217 50 H CB 0.482 29.948 29.762 -0.494 0.000 1.447 50 H HN 0.077 nan 8.280 nan 0.000 0.496 51 L N 2.822 124.004 121.223 -0.069 0.000 2.513 51 L HA -0.022 4.318 4.340 0.000 0.000 0.272 51 L C 0.467 177.316 176.870 -0.034 0.000 1.187 51 L CA 0.351 55.165 54.840 -0.044 0.000 0.895 51 L CB 0.140 42.180 42.059 -0.032 0.000 1.147 51 L HN 0.207 nan 8.230 nan 0.000 0.483 52 N N 2.384 121.072 118.700 -0.021 0.000 2.735 52 N HA -0.245 4.496 4.740 0.000 0.000 0.248 52 N C -0.310 175.186 175.510 -0.023 0.000 1.083 52 N CA 1.210 54.250 53.050 -0.017 0.000 0.703 52 N CB -0.624 37.855 38.487 -0.014 0.000 1.005 52 N HN 0.714 nan 8.380 nan 0.000 0.550 53 K N 0.000 120.384 120.400 -0.027 0.000 0.000 53 K HA 0.000 4.320 4.320 0.000 0.000 0.000 53 K CA 0.000 56.266 56.287 -0.034 0.000 0.000 53 K CB 0.000 32.460 32.500 -0.067 0.000 0.000 53 K HN 0.000 nan 8.250 nan 0.000 0.000