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_G 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 V N 4.238 124.148 119.914 -0.006 0.000 2.250 2 V HA -0.169 3.952 4.120 0.001 0.000 0.250 2 V C 0.902 176.991 176.094 -0.007 0.000 1.060 2 V CA 2.606 64.902 62.300 -0.007 0.000 1.030 2 V CB -0.354 31.464 31.823 -0.009 0.000 0.643 2 V HN 0.739 nan 8.190 nan 0.000 0.445 3 I N -1.699 118.868 120.570 -0.007 0.000 2.468 3 I HA 0.784 4.954 4.170 0.001 0.000 0.285 3 I C -0.450 175.664 176.117 -0.006 0.000 1.039 3 I CA -0.749 60.547 61.300 -0.007 0.000 1.074 3 I CB 1.582 39.578 38.000 -0.007 0.000 1.228 3 I HN 0.031 nan 8.210 nan 0.000 0.436 4 A N 4.663 127.478 122.820 -0.007 0.000 2.263 4 A HA 0.609 4.929 4.320 0.001 0.000 0.318 4 A C 0.998 178.576 177.584 -0.010 0.000 1.111 4 A CA -0.258 51.775 52.037 -0.007 0.000 0.901 4 A CB 0.886 19.882 19.000 -0.007 0.000 1.280 4 A HN 0.797 nan 8.150 nan 0.000 0.503 5 T N 0.326 114.874 114.554 -0.011 0.000 2.788 5 T HA -0.116 4.234 4.350 0.001 0.000 0.268 5 T C 1.040 175.729 174.700 -0.019 0.000 1.044 5 T CA 2.021 64.111 62.100 -0.015 0.000 1.139 5 T CB -0.369 68.490 68.868 -0.014 0.000 0.867 5 T HN 0.641 nan 8.240 nan 0.000 0.454 6 D N 1.307 121.699 120.400 -0.014 0.000 2.265 6 D HA -0.081 4.559 4.640 0.001 0.000 0.208 6 D C 1.741 178.033 176.300 -0.014 0.000 0.977 6 D CA 0.811 54.803 54.000 -0.014 0.000 0.871 6 D CB -0.260 40.535 40.800 -0.009 0.000 0.925 6 D HN 0.426 nan 8.370 nan 0.000 0.485 7 D N -0.638 119.754 120.400 -0.014 0.000 2.347 7 D HA 0.031 4.672 4.640 0.001 0.000 0.213 7 D C 1.923 178.212 176.300 -0.019 0.000 0.985 7 D CA 0.265 54.258 54.000 -0.012 0.000 0.879 7 D CB 0.651 41.445 40.800 -0.009 0.000 0.919 7 D HN 0.295 nan 8.370 nan 0.000 0.526 8 L N -0.052 121.153 121.223 -0.030 0.000 2.445 8 L HA 0.204 4.544 4.340 0.001 0.000 0.207 8 L C 0.312 177.136 176.870 -0.078 0.000 1.053 8 L CA 0.370 55.181 54.840 -0.049 0.000 0.841 8 L CB 0.455 42.489 42.059 -0.041 0.000 1.074 8 L HN -0.231 nan 8.230 nan 0.000 0.479 9 E N -0.162 120.001 120.200 -0.061 0.000 2.266 9 E HA 0.509 4.860 4.350 0.001 0.000 0.268 9 E C -1.327 175.248 176.600 -0.042 0.000 0.879 9 E CA -0.542 55.818 56.400 -0.067 0.000 0.762 9 E CB 3.319 32.984 29.700 -0.059 0.000 1.199 9 E HN -0.238 nan 8.360 nan 0.000 0.422 10 V N 1.608 121.499 119.914 -0.037 0.000 2.630 10 V HA 0.524 4.645 4.120 0.001 0.000 0.305 10 V C 0.076 176.160 176.094 -0.017 0.000 1.046 10 V CA -0.823 61.465 62.300 -0.020 0.000 0.934 10 V CB 1.686 33.502 31.823 -0.011 0.000 1.003 10 V HN 0.872 nan 8.190 nan 0.000 0.451 11 A N 2.636 125.450 122.820 -0.011 0.000 2.520 11 A HA 0.173 4.494 4.320 0.001 0.000 0.245 11 A C 0.455 178.037 177.584 -0.005 0.000 1.072 11 A CA 0.105 52.137 52.037 -0.008 0.000 0.761 11 A CB -0.151 18.845 19.000 -0.006 0.000 1.004 11 A HN 1.076 nan 8.150 nan 0.000 0.499 12 C N 6.025 125.322 119.300 -0.004 0.000 2.648 12 C HA 0.352 4.813 4.460 0.001 0.000 0.415 12 C C -0.344 174.647 174.990 0.002 0.000 1.366 12 C CA -0.852 58.166 59.018 0.001 0.000 1.756 12 C CB -0.010 27.731 27.740 0.001 0.000 2.549 12 C HN 0.772 nan 8.230 nan 0.000 0.597 13 P HA -0.037 nan 4.420 nan 0.000 0.221 13 P C 1.292 178.595 177.300 0.005 0.000 1.155 13 P CA 1.168 64.271 63.100 0.005 0.000 0.812 13 P CB 0.146 31.850 31.700 0.007 0.000 0.801 14 K N 1.063 121.467 120.400 0.006 0.000 2.031 14 K HA -0.097 4.224 4.320 0.001 0.000 0.205 14 K C 1.987 178.590 176.600 0.004 0.000 1.049 14 K CA 2.057 58.347 56.287 0.006 0.000 0.939 14 K CB -1.169 31.335 32.500 0.007 0.000 0.717 14 K HN 0.272 nan 8.250 nan 0.000 0.438 15 C N -0.136 119.167 119.300 0.004 0.000 2.912 15 C HA 0.381 4.841 4.460 0.001 0.000 0.274 15 C C -0.225 174.766 174.990 0.002 0.000 1.248 15 C CA -0.303 58.717 59.018 0.003 0.000 1.694 15 C CB -0.890 26.852 27.740 0.003 0.000 2.024 15 C HN 0.552 nan 8.230 nan 0.000 0.605 16 E N 1.514 121.715 120.200 0.001 0.000 2.252 16 E HA -0.260 4.091 4.350 0.001 0.000 0.218 16 E C 0.483 177.082 176.600 -0.001 0.000 1.253 16 E CA 0.555 56.955 56.400 0.000 0.000 0.705 16 E CB -1.271 28.430 29.700 0.000 0.000 1.172 16 E HN 0.834 nan 8.360 nan 0.000 0.369 17 R N -3.742 116.757 120.500 -0.002 0.000 3.603 17 R HA -0.322 4.019 4.340 0.001 0.000 0.479 17 R C 1.487 177.785 176.300 -0.002 0.000 0.745 17 R CA 1.322 57.420 56.100 -0.003 0.000 1.476 17 R CB -2.039 28.258 30.300 -0.004 0.000 2.147 17 R HN 0.440 nan 8.270 nan 0.000 0.447 18 A N 0.780 123.600 122.820 -0.001 0.000 1.969 18 A HA 0.257 4.578 4.320 0.001 0.000 0.218 18 A C 1.934 179.517 177.584 -0.000 0.000 1.169 18 A CA 2.068 54.105 52.037 -0.001 0.000 0.635 18 A CB -0.416 18.584 19.000 0.000 0.000 0.810 18 A HN 1.048 nan 8.150 nan 0.000 0.445 19 G N -1.441 107.359 108.800 0.000 0.000 2.155 19 G HA2 -0.270 3.691 3.960 0.001 0.000 0.257 19 G HA3 -0.270 3.691 3.960 0.001 0.000 0.257 19 G C -0.005 174.897 174.900 0.002 0.000 0.983 19 G CA 0.695 45.796 45.100 0.001 0.000 0.676 19 G HN 0.789 nan 8.290 nan 0.000 0.528 20 E N -0.507 119.694 120.200 0.002 0.000 2.291 20 E HA 0.538 4.888 4.350 0.001 0.000 0.276 20 E C -0.784 175.818 176.600 0.003 0.000 0.896 20 E CA -0.907 55.495 56.400 0.002 0.000 0.774 20 E CB 1.240 30.941 29.700 0.002 0.000 1.227 20 E HN 0.232 nan 8.360 nan 0.000 0.413 21 I N 3.831 124.403 120.570 0.003 0.000 2.359 21 I HA 0.174 4.344 4.170 0.001 0.000 0.284 21 I C -0.035 176.084 176.117 0.003 0.000 1.018 21 I CA -0.414 60.888 61.300 0.003 0.000 1.173 21 I CB 1.320 39.322 38.000 0.004 0.000 1.326 21 I HN 0.678 nan 8.210 nan 0.000 0.462 22 E N 5.001 125.203 120.200 0.002 0.000 2.297 22 E HA -0.245 4.106 4.350 0.001 0.000 0.228 22 E C 0.918 177.520 176.600 0.002 0.000 1.213 22 E CA 1.171 57.572 56.400 0.002 0.000 0.712 22 E CB -1.117 28.584 29.700 0.002 0.000 1.202 22 E HN 1.087 nan 8.360 nan 0.000 0.376 23 G N -1.613 107.188 108.800 0.002 0.000 2.420 23 G HA2 -0.324 3.636 3.960 0.001 0.000 0.221 23 G HA3 -0.324 3.636 3.960 0.001 0.000 0.221 23 G C 0.396 175.297 174.900 0.002 0.000 1.117 23 G CA 0.501 45.602 45.100 0.002 0.000 0.657 23 G HN 1.098 nan 8.290 nan 0.000 0.512 24 T N 1.361 115.917 114.554 0.002 0.000 2.875 24 T HA 0.631 4.981 4.350 0.001 0.000 0.284 24 T C -2.467 172.235 174.700 0.003 0.000 0.995 24 T CA -1.508 60.594 62.100 0.003 0.000 1.060 24 T CB 2.306 71.175 68.868 0.003 0.000 0.967 24 T HN 0.205 nan 8.240 nan 0.000 0.476 25 P HA 0.095 nan 4.420 nan 0.000 0.267 25 P C -0.087 177.216 177.300 0.005 0.000 1.201 25 P CA -0.660 62.442 63.100 0.004 0.000 0.775 25 P CB 0.262 31.965 31.700 0.005 0.000 0.854 26 C N 5.423 124.726 119.300 0.006 0.000 2.540 26 C HA 0.232 4.693 4.460 0.001 0.000 0.377 26 C C -1.146 173.850 174.990 0.009 0.000 1.274 26 C CA -1.579 57.443 59.018 0.007 0.000 1.718 26 C CB -0.923 26.821 27.740 0.006 0.000 2.391 26 C HN 0.502 nan 8.230 nan 0.000 0.565 27 P HA -0.014 nan 4.420 nan 0.000 0.231 27 P C 1.007 178.316 177.300 0.015 0.000 1.158 27 P CA 1.314 64.420 63.100 0.011 0.000 0.763 27 P CB 0.144 31.849 31.700 0.009 0.000 0.805 28 A N -0.353 122.476 122.820 0.015 0.000 1.887 28 A HA -0.060 4.260 4.320 0.001 0.000 0.210 28 A C 1.941 179.539 177.584 0.024 0.000 1.221 28 A CA 1.206 53.254 52.037 0.019 0.000 0.635 28 A CB -1.088 17.922 19.000 0.016 0.000 0.881 28 A HN 0.394 nan 8.150 nan 0.000 0.456 29 C N -1.664 117.647 119.300 0.018 0.000 2.614 29 C HA 0.531 4.991 4.460 0.001 0.000 0.299 29 C C 1.001 176.001 174.990 0.017 0.000 1.293 29 C CA -0.218 58.811 59.018 0.018 0.000 1.713 29 C CB -1.501 26.244 27.740 0.008 0.000 1.890 29 C HN 0.542 nan 8.230 nan 0.000 0.602 30 S N 0.755 116.466 115.700 0.019 0.000 3.486 30 S HA -0.077 4.394 4.470 0.001 0.000 0.371 30 S C 1.514 176.120 174.600 0.011 0.000 1.001 30 S CA 1.637 59.847 58.200 0.017 0.000 1.164 30 S CB -1.788 61.425 63.200 0.022 0.000 0.911 30 S HN 2.247 nan 8.310 nan 0.000 0.472 31 G N -0.025 108.780 108.800 0.008 0.000 2.234 31 G HA2 -0.385 3.575 3.960 0.001 0.000 0.260 31 G HA3 -0.385 3.575 3.960 0.001 0.000 0.260 31 G C 0.678 175.579 174.900 0.002 0.000 0.987 31 G CA 0.959 46.062 45.100 0.005 0.000 0.625 31 G HN 0.597 nan 8.290 nan 0.000 0.532 32 K N 0.074 120.475 120.400 0.002 0.000 2.288 32 K HA 0.339 4.659 4.320 0.001 0.000 0.201 32 K C 2.103 178.700 176.600 -0.006 0.000 1.048 32 K CA 1.374 57.659 56.287 -0.003 0.000 0.956 32 K CB -0.315 32.181 32.500 -0.007 0.000 0.746 32 K HN 1.427 nan 8.250 nan 0.000 0.461 33 G N -0.161 108.636 108.800 -0.004 0.000 2.176 33 G HA2 -0.220 3.740 3.960 0.001 0.000 0.253 33 G HA3 -0.220 3.740 3.960 0.001 0.000 0.253 33 G C -0.204 174.691 174.900 -0.008 0.000 0.979 33 G CA 0.170 45.267 45.100 -0.004 0.000 0.641 33 G HN 0.202 nan 8.290 nan 0.000 0.530 34 V N 0.206 120.113 119.914 -0.012 0.000 3.120 34 V HA 0.742 4.862 4.120 0.001 0.000 0.303 34 V C -0.887 175.190 176.094 -0.028 0.000 1.238 34 V CA -0.908 61.379 62.300 -0.021 0.000 1.008 34 V CB 2.214 34.019 31.823 -0.029 0.000 1.064 34 V HN 0.320 nan 8.190 nan 0.000 0.434 35 I N 4.529 125.078 120.570 -0.035 0.000 2.509 35 I HA 0.461 4.631 4.170 0.001 0.000 0.293 35 I C -0.409 175.644 176.117 -0.106 0.000 1.020 35 I CA -0.557 60.718 61.300 -0.041 0.000 1.088 35 I CB 1.880 39.880 38.000 -0.000 0.000 1.267 35 I HN 0.356 nan 8.210 nan 0.000 0.430 36 L N 4.612 125.694 121.223 -0.235 0.000 2.417 36 L HA 0.301 4.642 4.340 0.001 0.000 0.268 36 L C 0.832 177.540 176.870 -0.271 0.000 1.158 36 L CA -0.334 54.245 54.840 -0.434 0.000 0.819 36 L CB 0.838 42.266 42.059 -1.052 0.000 1.112 36 L HN 0.666 nan 8.230 nan 0.000 0.458 37 T N -1.114 113.338 114.554 -0.171 0.000 2.824 37 T HA 0.368 4.718 4.350 0.001 0.000 0.277 37 T C 1.164 175.913 174.700 0.082 0.000 0.975 37 T CA -0.172 61.918 62.100 -0.016 0.000 0.966 37 T CB 1.471 70.332 68.868 -0.012 0.000 1.054 37 T HN 0.628 nan 8.240 nan 0.000 0.533 38 A N 0.145 123.054 122.820 0.149 0.000 1.940 38 A HA -0.129 4.191 4.320 0.001 0.000 0.219 38 A C 2.394 180.059 177.584 0.134 0.000 1.176 38 A CA 2.133 54.282 52.037 0.187 0.000 0.631 38 A CB -1.267 17.799 19.000 0.110 0.000 0.814 38 A HN 0.906 nan 8.150 nan 0.000 0.446 39 Q N -0.221 119.618 119.800 0.066 0.000 2.079 39 Q HA -0.005 4.336 4.340 0.001 0.000 0.200 39 Q C 1.968 177.987 176.000 0.032 0.000 0.974 39 Q CA 2.189 58.016 55.803 0.039 0.000 0.840 39 Q CB -0.969 27.777 28.738 0.014 0.000 0.898 39 Q HN 0.467 nan 8.270 nan 0.000 0.430 40 G N -0.931 107.861 108.800 -0.014 0.000 2.418 40 G HA2 -0.275 3.685 3.960 0.001 0.000 0.217 40 G HA3 -0.275 3.685 3.960 0.001 0.000 0.217 40 G C 1.108 175.982 174.900 -0.042 0.000 1.158 40 G CA 0.907 45.966 45.100 -0.069 0.000 0.771 40 G HN 0.478 nan 8.290 nan 0.000 0.545 41 Y N 1.507 121.824 120.300 0.028 0.000 2.128 41 Y HA -0.218 4.333 4.550 0.000 0.000 0.284 41 Y C 3.491 179.420 175.900 0.050 0.000 1.154 41 Y CA 1.787 59.907 58.100 0.034 0.000 1.149 41 Y CB -0.304 38.172 38.460 0.026 0.000 0.976 41 Y HN 0.354 nan 8.280 nan 0.000 0.505 42 T N -1.473 113.205 114.554 0.207 0.000 2.777 42 T HA -0.224 4.126 4.350 0.001 0.000 0.266 42 T C 1.864 176.659 174.700 0.158 0.000 1.040 42 T CA 1.255 63.446 62.100 0.150 0.000 1.141 42 T CB -0.873 68.049 68.868 0.090 0.000 0.868 42 T HN 0.292 nan 8.240 nan 0.000 0.444 43 L N 0.055 121.352 121.223 0.123 0.000 2.012 43 L HA 0.045 4.385 4.340 0.001 0.000 0.210 43 L C 2.568 179.552 176.870 0.189 0.000 1.073 43 L CA 1.336 56.260 54.840 0.140 0.000 0.748 43 L CB -0.453 41.653 42.059 0.078 0.000 0.891 43 L HN 0.261 nan 8.230 nan 0.000 0.431 44 L N -0.708 120.599 121.223 0.140 0.000 2.072 44 L HA -0.210 4.131 4.340 0.001 0.000 0.205 44 L C 1.864 178.819 176.870 0.141 0.000 1.079 44 L CA 1.915 56.827 54.840 0.119 0.000 0.752 44 L CB -0.500 41.609 42.059 0.083 0.000 0.906 44 L HN 0.230 nan 8.230 nan 0.000 0.436 45 D N -1.516 118.991 120.400 0.178 0.000 2.117 45 D HA -0.252 4.388 4.640 0.001 0.000 0.197 45 D C 1.916 178.326 176.300 0.184 0.000 0.987 45 D CA 1.453 55.548 54.000 0.158 0.000 0.829 45 D CB -0.137 40.759 40.800 0.159 0.000 0.961 45 D HN 0.380 nan 8.370 nan 0.000 0.460 46 F N 0.954 120.968 119.950 0.107 0.000 2.069 46 F HA -0.185 4.343 4.527 0.000 0.000 0.298 46 F C 1.898 177.811 175.800 0.189 0.000 1.113 46 F CA 1.162 59.263 58.000 0.168 0.000 1.214 46 F CB -0.254 38.812 39.000 0.108 0.000 0.978 46 F HN -0.053 nan 8.300 nan 0.000 0.474 47 I N 0.788 121.370 120.570 0.021 0.000 2.163 47 I HA -0.304 3.867 4.170 0.001 0.000 0.243 47 I C 2.368 178.425 176.117 -0.099 0.000 1.085 47 I CA 1.499 62.741 61.300 -0.098 0.000 1.347 47 I CB -1.652 36.374 38.000 0.044 0.000 1.044 47 I HN 0.379 nan 8.210 nan 0.000 0.408 48 Q N 0.231 120.010 119.800 -0.036 0.000 2.170 48 Q HA -0.231 4.109 4.340 0.001 0.000 0.203 48 Q C 2.227 178.166 176.000 -0.102 0.000 0.976 48 Q CA 1.269 57.045 55.803 -0.045 0.000 0.858 48 Q CB -0.177 28.558 28.738 -0.006 0.000 0.907 48 Q HN 0.498 nan 8.270 nan 0.000 0.433 49 K N -0.196 120.114 120.400 -0.150 0.000 2.155 49 K HA -0.122 4.198 4.320 0.001 0.000 0.203 49 K C 1.406 177.721 176.600 -0.475 0.000 1.052 49 K CA 0.982 57.089 56.287 -0.299 0.000 0.948 49 K CB 0.252 32.556 32.500 -0.327 0.000 0.728 49 K HN 0.309 nan 8.250 nan 0.000 0.448 50 H N -0.837 118.068 119.070 -0.275 0.000 2.885 50 H HA 0.070 4.626 4.556 0.000 0.000 0.260 50 H C -0.150 175.050 175.328 -0.212 0.000 0.985 50 H CA -0.353 55.523 56.048 -0.288 0.000 1.210 50 H CB 0.399 29.850 29.762 -0.519 0.000 1.466 50 H HN 0.048 nan 8.280 nan 0.000 0.493 51 L N 2.956 124.120 121.223 -0.098 0.000 2.660 51 L HA -0.079 4.262 4.340 0.001 0.000 0.272 51 L C 0.406 177.249 176.870 -0.045 0.000 1.194 51 L CA 0.735 55.535 54.840 -0.065 0.000 0.945 51 L CB -0.648 41.378 42.059 -0.056 0.000 1.212 51 L HN 0.263 nan 8.230 nan 0.000 0.490 52 N N 2.999 121.682 118.700 -0.029 0.000 2.701 52 N HA -0.286 4.455 4.740 0.001 0.000 0.257 52 N C -0.305 175.190 175.510 -0.024 0.000 0.969 52 N CA 1.202 54.240 53.050 -0.020 0.000 0.786 52 N CB -0.327 38.150 38.487 -0.016 0.000 0.917 52 N HN 0.644 nan 8.380 nan 0.000 0.541 53 K N 0.000 120.382 120.400 -0.029 0.000 0.000 53 K HA 0.000 4.320 4.320 0.001 0.000 0.000 53 K CA 0.000 56.264 56.287 -0.039 0.000 0.000 53 K CB 0.000 32.461 32.500 -0.066 0.000 0.000 53 K HN 0.000 nan 8.250 nan 0.000 0.000