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_D 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 55.297 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 3.434 123.344 119.914 -0.006 0.000 2.250 2 V HA -0.160 3.960 4.120 -0.000 0.000 0.250 2 V C 0.931 177.021 176.094 -0.007 0.000 1.060 2 V CA 2.510 64.806 62.300 -0.007 0.000 1.030 2 V CB -0.260 31.557 31.823 -0.010 0.000 0.643 2 V HN 0.757 nan 8.190 nan 0.000 0.445 3 I N -0.290 120.276 120.570 -0.007 0.000 2.439 3 I HA 0.679 4.849 4.170 -0.000 0.000 0.285 3 I C -0.242 175.871 176.117 -0.006 0.000 1.021 3 I CA -0.554 60.742 61.300 -0.007 0.000 1.091 3 I CB 1.228 39.224 38.000 -0.008 0.000 1.242 3 I HN 0.114 nan 8.210 nan 0.000 0.439 4 A N 4.579 127.395 122.820 -0.006 0.000 2.269 4 A HA 0.515 4.835 4.320 -0.000 0.000 0.327 4 A C 0.997 178.576 177.584 -0.009 0.000 1.112 4 A CA -0.299 51.734 52.037 -0.007 0.000 0.865 4 A CB 1.065 20.062 19.000 -0.006 0.000 1.227 4 A HN 0.762 nan 8.150 nan 0.000 0.498 5 T N 0.845 115.394 114.554 -0.009 0.000 2.699 5 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 5 T C 1.142 175.832 174.700 -0.016 0.000 1.036 5 T CA 2.318 64.410 62.100 -0.013 0.000 1.147 5 T CB -0.490 68.371 68.868 -0.012 0.000 0.862 5 T HN 0.868 nan 8.240 nan 0.000 0.446 6 D N 1.028 121.420 120.400 -0.013 0.000 2.371 6 D HA -0.058 4.582 4.640 -0.000 0.000 0.221 6 D C 1.280 177.572 176.300 -0.013 0.000 0.986 6 D CA 0.421 54.412 54.000 -0.014 0.000 0.899 6 D CB -0.365 40.429 40.800 -0.010 0.000 0.902 6 D HN 0.268 nan 8.370 nan 0.000 0.530 7 D N -0.065 120.328 120.400 -0.012 0.000 2.289 7 D HA 0.047 4.687 4.640 -0.000 0.000 0.207 7 D C 1.957 178.248 176.300 -0.016 0.000 0.966 7 D CA 0.413 54.407 54.000 -0.010 0.000 0.868 7 D CB 0.420 41.216 40.800 -0.008 0.000 0.943 7 D HN 0.320 nan 8.370 nan 0.000 0.514 8 L N 0.041 121.250 121.223 -0.024 0.000 2.316 8 L HA 0.168 4.508 4.340 -0.000 0.000 0.207 8 L C 0.271 177.102 176.870 -0.065 0.000 1.070 8 L CA 0.478 55.295 54.840 -0.038 0.000 0.820 8 L CB 0.293 42.334 42.059 -0.031 0.000 0.992 8 L HN -0.171 nan 8.230 nan 0.000 0.466 9 E N -0.504 119.663 120.200 -0.055 0.000 2.317 9 E HA 0.519 4.869 4.350 -0.000 0.000 0.270 9 E C -1.327 175.247 176.600 -0.044 0.000 0.885 9 E CA -0.705 55.656 56.400 -0.066 0.000 0.760 9 E CB 2.989 32.653 29.700 -0.059 0.000 1.227 9 E HN -0.265 nan 8.360 nan 0.000 0.434 10 V N 1.443 121.331 119.914 -0.044 0.000 2.532 10 V HA 0.500 4.620 4.120 -0.000 0.000 0.295 10 V C 0.198 176.277 176.094 -0.024 0.000 1.041 10 V CA -0.846 61.438 62.300 -0.027 0.000 0.926 10 V CB 1.554 33.366 31.823 -0.018 0.000 0.992 10 V HN 0.884 nan 8.190 nan 0.000 0.457 11 A N 2.988 125.798 122.820 -0.017 0.000 2.546 11 A HA 0.121 4.441 4.320 -0.000 0.000 0.243 11 A C 0.549 178.127 177.584 -0.011 0.000 1.063 11 A CA 0.098 52.127 52.037 -0.013 0.000 0.757 11 A CB -0.268 18.726 19.000 -0.009 0.000 0.991 11 A HN 1.042 nan 8.150 nan 0.000 0.503 12 C N 5.951 125.245 119.300 -0.011 0.000 2.596 12 C HA 0.226 4.686 4.460 -0.000 0.000 0.414 12 C C -0.153 174.836 174.990 -0.003 0.000 1.396 12 C CA -0.517 58.498 59.018 -0.006 0.000 1.698 12 C CB -0.081 27.656 27.740 -0.006 0.000 2.572 12 C HN 0.806 nan 8.230 nan 0.000 0.604 13 P HA -0.054 nan 4.420 nan 0.000 0.217 13 P C 1.430 178.731 177.300 0.002 0.000 1.154 13 P CA 1.240 64.341 63.100 0.002 0.000 0.841 13 P CB 0.038 31.740 31.700 0.004 0.000 0.790 14 K N 0.400 120.802 120.400 0.003 0.000 1.978 14 K HA -0.164 4.156 4.320 -0.000 0.000 0.214 14 K C 1.952 178.553 176.600 0.002 0.000 1.049 14 K CA 2.572 58.861 56.287 0.003 0.000 0.939 14 K CB -0.522 31.981 32.500 0.005 0.000 0.721 14 K HN 0.271 nan 8.250 nan 0.000 0.441 15 C N -0.295 119.005 119.300 0.001 0.000 2.906 15 C HA 0.362 4.822 4.460 -0.000 0.000 0.274 15 C C 0.306 175.296 174.990 -0.001 0.000 1.257 15 C CA -0.416 58.602 59.018 0.000 0.000 1.695 15 C CB -0.603 27.137 27.740 0.000 0.000 1.958 15 C HN 0.657 nan 8.230 nan 0.000 0.619 16 E N 0.978 121.177 120.200 -0.001 0.000 2.269 16 E HA -0.313 4.037 4.350 -0.000 0.000 0.223 16 E C 0.749 177.347 176.600 -0.003 0.000 1.244 16 E CA 0.814 57.213 56.400 -0.002 0.000 0.713 16 E CB -0.826 28.873 29.700 -0.001 0.000 1.178 16 E HN 0.813 nan 8.360 nan 0.000 0.370 17 R N -3.364 117.133 120.500 -0.004 0.000 3.489 17 R HA -0.286 4.053 4.340 -0.000 0.000 0.489 17 R C 1.247 177.545 176.300 -0.005 0.000 0.770 17 R CA 1.194 57.290 56.100 -0.006 0.000 1.404 17 R CB -1.800 28.496 30.300 -0.006 0.000 2.091 17 R HN 0.357 nan 8.270 nan 0.000 0.456 18 A N -0.024 122.794 122.820 -0.003 0.000 2.067 18 A HA 0.345 4.664 4.320 -0.000 0.000 0.217 18 A C 1.843 179.426 177.584 -0.002 0.000 1.156 18 A CA 1.820 53.856 52.037 -0.002 0.000 0.683 18 A CB -0.211 18.788 19.000 -0.001 0.000 0.808 18 A HN 1.049 nan 8.150 nan 0.000 0.455 19 G N -0.528 108.271 108.800 -0.002 0.000 2.245 19 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.264 19 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.264 19 G C 0.021 174.921 174.900 -0.000 0.000 0.985 19 G CA 0.881 45.980 45.100 -0.002 0.000 0.625 19 G HN 1.286 nan 8.290 nan 0.000 0.536 20 E N -0.465 119.735 120.200 -0.000 0.000 2.290 20 E HA 0.576 4.926 4.350 -0.000 0.000 0.274 20 E C -0.138 176.463 176.600 0.001 0.000 0.889 20 E CA -1.313 55.087 56.400 0.001 0.000 0.760 20 E CB 1.233 30.934 29.700 0.001 0.000 1.206 20 E HN 0.758 nan 8.360 nan 0.000 0.419 21 I N 0.404 120.975 120.570 0.002 0.000 2.269 21 I HA 0.353 4.523 4.170 -0.000 0.000 0.293 21 I C -0.597 175.521 176.117 0.002 0.000 1.106 21 I CA -0.735 60.566 61.300 0.002 0.000 1.248 21 I CB 0.351 38.353 38.000 0.002 0.000 1.444 21 I HN 0.492 nan 8.210 nan 0.000 0.497 22 E N 4.664 124.864 120.200 0.001 0.000 2.246 22 E HA -0.237 4.113 4.350 -0.000 0.000 0.211 22 E C 0.978 177.579 176.600 0.001 0.000 1.278 22 E CA 1.106 57.507 56.400 0.001 0.000 0.694 22 E CB -1.789 27.912 29.700 0.001 0.000 1.166 22 E HN 1.320 nan 8.360 nan 0.000 0.370 23 G N -1.268 107.533 108.800 0.001 0.000 2.420 23 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.221 23 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.221 23 G C 0.503 175.403 174.900 0.001 0.000 1.117 23 G CA 0.243 45.343 45.100 0.001 0.000 0.657 23 G HN 0.481 nan 8.290 nan 0.000 0.512 24 T N 5.305 119.860 114.554 0.002 0.000 2.817 24 T HA 0.555 4.905 4.350 -0.000 0.000 0.293 24 T C -2.179 172.522 174.700 0.002 0.000 0.964 24 T CA -0.561 61.541 62.100 0.002 0.000 1.085 24 T CB 2.133 71.002 68.868 0.002 0.000 0.921 24 T HN 0.295 nan 8.240 nan 0.000 0.502 25 P HA 0.060 nan 4.420 nan 0.000 0.265 25 P C 0.036 177.339 177.300 0.004 0.000 1.193 25 P CA -0.452 62.650 63.100 0.003 0.000 0.765 25 P CB 0.294 31.996 31.700 0.003 0.000 0.823 26 C N 6.323 125.625 119.300 0.003 0.000 2.566 26 C HA 0.232 4.691 4.460 -0.000 0.000 0.393 26 C C -1.023 173.971 174.990 0.006 0.000 1.309 26 C CA -1.552 57.468 59.018 0.004 0.000 1.801 26 C CB -0.655 27.086 27.740 0.003 0.000 2.493 26 C HN 0.457 nan 8.230 nan 0.000 0.575 27 P HA 0.012 nan 4.420 nan 0.000 0.222 27 P C 1.405 178.713 177.300 0.014 0.000 1.153 27 P CA 1.664 64.770 63.100 0.010 0.000 0.798 27 P CB 0.020 31.726 31.700 0.010 0.000 0.796 28 A N 0.012 122.840 122.820 0.013 0.000 1.902 28 A HA -0.199 4.120 4.320 -0.000 0.000 0.217 28 A C 2.131 179.725 177.584 0.017 0.000 1.181 28 A CA 1.986 54.033 52.037 0.016 0.000 0.623 28 A CB -1.604 17.404 19.000 0.013 0.000 0.818 28 A HN 0.450 nan 8.150 nan 0.000 0.443 29 C N -3.751 115.555 119.300 0.010 0.000 3.104 29 C HA 0.622 5.082 4.460 -0.000 0.000 0.284 29 C C 1.217 176.210 174.990 0.005 0.000 1.326 29 C CA 0.192 59.212 59.018 0.005 0.000 1.725 29 C CB -0.784 26.954 27.740 -0.004 0.000 2.156 29 C HN 1.027 nan 8.230 nan 0.000 0.638 30 S N 0.301 116.007 115.700 0.010 0.000 3.641 30 S HA -0.048 4.421 4.470 -0.000 0.000 0.346 30 S C 1.352 175.955 174.600 0.005 0.000 1.074 30 S CA 1.487 59.693 58.200 0.010 0.000 1.026 30 S CB -1.668 61.540 63.200 0.014 0.000 0.908 30 S HN 2.625 nan 8.310 nan 0.000 0.479 31 G N -0.140 108.662 108.800 0.003 0.000 2.184 31 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.264 31 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.264 31 G C 0.579 175.478 174.900 -0.002 0.000 0.975 31 G CA 1.058 46.159 45.100 0.001 0.000 0.642 31 G HN 0.712 nan 8.290 nan 0.000 0.536 32 K N -0.300 120.098 120.400 -0.005 0.000 2.167 32 K HA 0.361 4.680 4.320 -0.000 0.000 0.203 32 K C 2.053 178.646 176.600 -0.011 0.000 1.052 32 K CA 0.910 57.191 56.287 -0.009 0.000 0.956 32 K CB -0.120 32.371 32.500 -0.016 0.000 0.735 32 K HN 1.325 nan 8.250 nan 0.000 0.451 33 G N 0.710 109.504 108.800 -0.010 0.000 2.143 33 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.249 33 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.249 33 G C -0.249 174.643 174.900 -0.014 0.000 0.981 33 G CA 0.109 45.204 45.100 -0.009 0.000 0.665 33 G HN 0.172 nan 8.290 nan 0.000 0.528 34 V N 0.269 120.171 119.914 -0.020 0.000 3.000 34 V HA 0.659 4.779 4.120 -0.000 0.000 0.300 34 V C -0.700 175.368 176.094 -0.044 0.000 1.251 34 V CA -0.855 61.427 62.300 -0.031 0.000 0.972 34 V CB 2.222 34.024 31.823 -0.034 0.000 1.065 34 V HN 0.296 nan 8.190 nan 0.000 0.431 35 I N 4.560 125.098 120.570 -0.053 0.000 2.569 35 I HA 0.479 4.649 4.170 -0.000 0.000 0.296 35 I C -0.541 175.497 176.117 -0.133 0.000 1.028 35 I CA -0.761 60.496 61.300 -0.072 0.000 1.082 35 I CB 2.054 40.036 38.000 -0.029 0.000 1.264 35 I HN 0.396 nan 8.210 nan 0.000 0.429 36 L N 4.468 125.531 121.223 -0.267 0.000 2.395 36 L HA 0.289 4.629 4.340 -0.000 0.000 0.269 36 L C 0.656 177.356 176.870 -0.283 0.000 1.133 36 L CA -0.304 54.289 54.840 -0.412 0.000 0.812 36 L CB 1.353 42.849 42.059 -0.939 0.000 1.125 36 L HN 0.657 nan 8.230 nan 0.000 0.452 37 T N -0.911 113.545 114.554 -0.163 0.000 2.847 37 T HA 0.335 4.684 4.350 -0.000 0.000 0.279 37 T C 1.211 175.948 174.700 0.062 0.000 0.984 37 T CA -0.168 61.914 62.100 -0.029 0.000 0.988 37 T CB 1.443 70.303 68.868 -0.012 0.000 1.040 37 T HN 0.637 nan 8.240 nan 0.000 0.528 38 A N 0.309 123.213 122.820 0.140 0.000 1.917 38 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 38 A C 2.392 180.060 177.584 0.141 0.000 1.182 38 A CA 2.342 54.490 52.037 0.185 0.000 0.633 38 A CB -1.321 17.742 19.000 0.107 0.000 0.819 38 A HN 0.924 nan 8.150 nan 0.000 0.448 39 Q N -0.354 119.490 119.800 0.072 0.000 2.079 39 Q HA 0.009 4.349 4.340 -0.000 0.000 0.200 39 Q C 1.950 177.978 176.000 0.047 0.000 0.974 39 Q CA 2.178 58.009 55.803 0.047 0.000 0.840 39 Q CB -0.931 27.819 28.738 0.019 0.000 0.898 39 Q HN 0.474 nan 8.270 nan 0.000 0.430 40 G N -0.956 107.851 108.800 0.013 0.000 2.402 40 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 40 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 40 G C 0.927 175.835 174.900 0.013 0.000 1.162 40 G CA 0.822 45.906 45.100 -0.027 0.000 0.777 40 G HN 0.379 nan 8.290 nan 0.000 0.539 41 Y N 1.577 121.894 120.300 0.027 0.000 2.128 41 Y HA -0.146 4.404 4.550 -0.000 0.000 0.284 41 Y C 3.355 179.285 175.900 0.049 0.000 1.154 41 Y CA 1.606 59.726 58.100 0.034 0.000 1.149 41 Y CB -0.948 37.528 38.460 0.026 0.000 0.976 41 Y HN 0.141 nan 8.280 nan 0.000 0.505 42 T N 0.440 115.125 114.554 0.220 0.000 2.635 42 T HA -0.248 4.101 4.350 -0.000 0.000 0.267 42 T C 2.150 176.943 174.700 0.155 0.000 1.040 42 T CA 1.716 63.904 62.100 0.146 0.000 1.156 42 T CB -0.792 68.127 68.868 0.085 0.000 0.863 42 T HN 0.196 nan 8.240 nan 0.000 0.430 43 L N 0.253 121.550 121.223 0.123 0.000 2.046 43 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 43 L C 2.417 179.402 176.870 0.191 0.000 1.077 43 L CA 1.131 56.054 54.840 0.138 0.000 0.747 43 L CB -0.284 41.823 42.059 0.080 0.000 0.896 43 L HN 0.263 nan 8.230 nan 0.000 0.432 44 L N -1.063 120.251 121.223 0.151 0.000 2.072 44 L HA -0.215 4.125 4.340 -0.000 0.000 0.205 44 L C 2.125 179.085 176.870 0.151 0.000 1.079 44 L CA 1.512 56.431 54.840 0.132 0.000 0.752 44 L CB -0.429 41.691 42.059 0.101 0.000 0.906 44 L HN 0.386 nan 8.230 nan 0.000 0.436 45 D N -0.408 120.102 120.400 0.183 0.000 2.097 45 D HA -0.256 4.383 4.640 -0.000 0.000 0.195 45 D C 1.910 178.317 176.300 0.178 0.000 0.989 45 D CA 1.531 55.625 54.000 0.156 0.000 0.827 45 D CB -0.099 40.790 40.800 0.148 0.000 0.966 45 D HN 0.283 nan 8.370 nan 0.000 0.456 46 F N 2.109 122.122 119.950 0.105 0.000 2.065 46 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 46 F C 2.218 178.128 175.800 0.183 0.000 1.112 46 F CA 1.283 59.384 58.000 0.168 0.000 1.212 46 F CB -0.277 38.794 39.000 0.117 0.000 0.975 46 F HN -0.137 nan 8.300 nan 0.000 0.476 47 I N 0.532 121.166 120.570 0.106 0.000 2.163 47 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 47 I C 2.425 178.510 176.117 -0.053 0.000 1.085 47 I CA 1.525 62.819 61.300 -0.011 0.000 1.347 47 I CB -1.734 36.316 38.000 0.083 0.000 1.044 47 I HN 0.360 nan 8.210 nan 0.000 0.408 48 Q N 0.663 120.457 119.800 -0.010 0.000 2.112 48 Q HA -0.246 4.094 4.340 -0.000 0.000 0.206 48 Q C 2.137 178.081 176.000 -0.092 0.000 0.987 48 Q CA 2.220 58.005 55.803 -0.030 0.000 0.858 48 Q CB -0.141 28.599 28.738 0.003 0.000 0.905 48 Q HN 0.612 nan 8.270 nan 0.000 0.420 49 K N -1.222 119.087 120.400 -0.150 0.000 2.365 49 K HA -0.075 4.245 4.320 -0.000 0.000 0.197 49 K C 1.108 177.422 176.600 -0.477 0.000 1.042 49 K CA 1.087 57.200 56.287 -0.290 0.000 0.987 49 K CB 0.240 32.555 32.500 -0.308 0.000 0.779 49 K HN 0.259 nan 8.250 nan 0.000 0.484 50 H N -0.256 118.651 119.070 -0.271 0.000 2.885 50 H HA 0.151 4.707 4.556 -0.000 0.000 0.260 50 H C -0.121 175.089 175.328 -0.197 0.000 0.985 50 H CA -0.467 55.406 56.048 -0.291 0.000 1.210 50 H CB 0.503 29.935 29.762 -0.550 0.000 1.466 50 H HN 0.064 nan 8.280 nan 0.000 0.493 51 L N 2.611 123.791 121.223 -0.071 0.000 2.534 51 L HA -0.027 4.312 4.340 -0.000 0.000 0.271 51 L C 0.330 177.180 176.870 -0.033 0.000 1.178 51 L CA 0.769 55.583 54.840 -0.044 0.000 0.907 51 L CB -0.417 41.621 42.059 -0.035 0.000 1.164 51 L HN 0.310 nan 8.230 nan 0.000 0.482 52 N N 1.673 120.361 118.700 -0.019 0.000 2.714 52 N HA -0.251 4.488 4.740 -0.000 0.000 0.250 52 N C -0.809 174.690 175.510 -0.018 0.000 1.117 52 N CA 1.125 54.166 53.050 -0.015 0.000 0.719 52 N CB -0.603 37.876 38.487 -0.013 0.000 1.081 52 N HN 0.634 nan 8.380 nan 0.000 0.557 53 K N 0.000 120.388 120.400 -0.019 0.000 0.000 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 53 K CA 0.000 56.274 56.287 -0.022 0.000 0.000 53 K CB 0.000 32.471 32.500 -0.049 0.000 0.000 53 K HN 0.000 nan 8.250 nan 0.000 0.000