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_F 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 -0.008 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 2 V N 3.745 123.654 119.914 -0.009 0.000 2.324 2 V HA 0.022 4.142 4.120 -0.000 0.000 0.250 2 V C 0.722 176.810 176.094 -0.011 0.000 1.060 2 V CA 2.057 64.350 62.300 -0.011 0.000 1.042 2 V CB -0.207 31.608 31.823 -0.013 0.000 0.650 2 V HN 0.760 nan 8.190 nan 0.000 0.450 3 I N 0.767 121.330 120.570 -0.011 0.000 2.542 3 I HA 0.747 4.916 4.170 -0.000 0.000 0.278 3 I C 0.045 176.156 176.117 -0.009 0.000 1.069 3 I CA -0.345 60.949 61.300 -0.011 0.000 1.100 3 I CB 0.874 38.866 38.000 -0.013 0.000 1.204 3 I HN 0.394 nan 8.210 nan 0.000 0.470 4 A N 4.286 127.100 122.820 -0.010 0.000 2.242 4 A HA 0.480 4.800 4.320 -0.000 0.000 0.304 4 A C 1.127 178.704 177.584 -0.012 0.000 1.100 4 A CA -0.168 51.864 52.037 -0.009 0.000 0.860 4 A CB 0.768 19.763 19.000 -0.009 0.000 1.168 4 A HN 0.692 nan 8.150 nan 0.000 0.503 5 T N 0.904 115.451 114.554 -0.012 0.000 2.720 5 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 5 T C 1.166 175.855 174.700 -0.019 0.000 1.037 5 T CA 2.092 64.183 62.100 -0.015 0.000 1.144 5 T CB -0.476 68.384 68.868 -0.014 0.000 0.864 5 T HN 0.807 nan 8.240 nan 0.000 0.444 6 D N 1.395 121.785 120.400 -0.016 0.000 2.310 6 D HA -0.092 4.548 4.640 -0.000 0.000 0.212 6 D C 1.301 177.590 176.300 -0.018 0.000 0.965 6 D CA 0.644 54.634 54.000 -0.016 0.000 0.879 6 D CB -0.356 40.437 40.800 -0.012 0.000 0.921 6 D HN 0.341 nan 8.370 nan 0.000 0.510 7 D N -0.097 120.293 120.400 -0.017 0.000 2.323 7 D HA 0.075 4.715 4.640 -0.000 0.000 0.209 7 D C 2.091 178.377 176.300 -0.024 0.000 0.973 7 D CA 0.191 54.181 54.000 -0.017 0.000 0.874 7 D CB 0.487 41.279 40.800 -0.013 0.000 0.930 7 D HN 0.303 nan 8.370 nan 0.000 0.521 8 L N -0.115 121.089 121.223 -0.032 0.000 2.388 8 L HA 0.207 4.546 4.340 -0.000 0.000 0.209 8 L C 0.502 177.327 176.870 -0.075 0.000 1.061 8 L CA 0.496 55.307 54.840 -0.049 0.000 0.834 8 L CB 0.349 42.384 42.059 -0.042 0.000 1.029 8 L HN -0.233 nan 8.230 nan 0.000 0.473 9 E N -0.449 119.716 120.200 -0.059 0.000 2.288 9 E HA 0.468 4.818 4.350 -0.000 0.000 0.268 9 E C -1.360 175.214 176.600 -0.044 0.000 0.885 9 E CA -0.616 55.745 56.400 -0.066 0.000 0.767 9 E CB 3.289 32.955 29.700 -0.058 0.000 1.220 9 E HN -0.252 nan 8.360 nan 0.000 0.427 10 V N 1.887 121.776 119.914 -0.041 0.000 2.394 10 V HA 0.420 4.540 4.120 -0.000 0.000 0.282 10 V C 0.064 176.145 176.094 -0.022 0.000 1.031 10 V CA -0.792 61.492 62.300 -0.025 0.000 0.881 10 V CB 1.320 33.132 31.823 -0.018 0.000 0.982 10 V HN 0.840 nan 8.190 nan 0.000 0.451 11 A N 3.986 126.797 122.820 -0.016 0.000 2.522 11 A HA 0.163 4.483 4.320 -0.000 0.000 0.256 11 A C 0.652 178.231 177.584 -0.009 0.000 1.086 11 A CA 0.088 52.118 52.037 -0.012 0.000 0.763 11 A CB -0.276 18.718 19.000 -0.010 0.000 1.024 11 A HN 1.267 nan 8.150 nan 0.000 0.502 12 C N 6.474 125.769 119.300 -0.008 0.000 2.638 12 C HA 0.329 4.789 4.460 -0.000 0.000 0.410 12 C C -0.516 174.472 174.990 -0.002 0.000 1.404 12 C CA -0.899 58.117 59.018 -0.004 0.000 1.651 12 C CB -0.160 27.579 27.740 -0.002 0.000 2.495 12 C HN 0.734 nan 8.230 nan 0.000 0.606 13 P HA -0.001 nan 4.420 nan 0.000 0.241 13 P C 1.170 178.470 177.300 0.000 0.000 1.191 13 P CA 0.975 64.075 63.100 -0.000 0.000 0.771 13 P CB 0.041 31.741 31.700 0.000 0.000 0.929 14 K N 0.508 120.908 120.400 0.001 0.000 2.007 14 K HA -0.035 4.285 4.320 -0.000 0.000 0.206 14 K C 1.955 178.556 176.600 0.001 0.000 1.047 14 K CA 1.553 57.841 56.287 0.002 0.000 0.937 14 K CB -1.219 31.283 32.500 0.003 0.000 0.718 14 K HN 0.299 nan 8.250 nan 0.000 0.438 15 C N 0.454 119.754 119.300 0.001 0.000 2.855 15 C HA 0.354 4.814 4.460 -0.000 0.000 0.279 15 C C -0.024 174.966 174.990 -0.001 0.000 1.270 15 C CA -0.523 58.495 59.018 0.000 0.000 1.702 15 C CB -1.007 26.733 27.740 0.000 0.000 1.949 15 C HN 0.499 nan 8.230 nan 0.000 0.618 16 E N 0.791 120.990 120.200 -0.001 0.000 2.360 16 E HA -0.333 4.017 4.350 -0.000 0.000 0.238 16 E C 0.757 177.355 176.600 -0.003 0.000 1.186 16 E CA 0.747 57.146 56.400 -0.002 0.000 0.719 16 E CB -1.196 28.503 29.700 -0.002 0.000 1.236 16 E HN 0.833 nan 8.360 nan 0.000 0.386 17 R N -2.562 117.936 120.500 -0.004 0.000 3.603 17 R HA -0.337 4.003 4.340 -0.000 0.000 0.479 17 R C 1.539 177.837 176.300 -0.004 0.000 0.745 17 R CA 1.707 57.804 56.100 -0.005 0.000 1.476 17 R CB -1.762 28.535 30.300 -0.006 0.000 2.147 17 R HN 0.466 nan 8.270 nan 0.000 0.447 18 A N -0.508 122.311 122.820 -0.002 0.000 1.873 18 A HA 0.160 4.479 4.320 -0.000 0.000 0.218 18 A C 2.017 179.601 177.584 -0.001 0.000 1.193 18 A CA 2.603 54.639 52.037 -0.002 0.000 0.629 18 A CB -0.802 18.198 19.000 -0.001 0.000 0.826 18 A HN 1.436 nan 8.150 nan 0.000 0.447 19 G N -1.362 107.438 108.800 -0.001 0.000 2.234 19 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.235 19 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.235 19 G C 0.017 174.917 174.900 0.001 0.000 0.997 19 G CA 0.626 45.726 45.100 0.000 0.000 0.623 19 G HN 1.279 nan 8.290 nan 0.000 0.514 20 E N -0.105 120.095 120.200 0.001 0.000 2.340 20 E HA 0.703 5.053 4.350 -0.000 0.000 0.273 20 E C -1.135 175.466 176.600 0.001 0.000 0.891 20 E CA -1.262 55.139 56.400 0.001 0.000 0.757 20 E CB 2.082 31.783 29.700 0.001 0.000 1.231 20 E HN 0.318 nan 8.360 nan 0.000 0.439 21 I N 1.869 122.440 120.570 0.002 0.000 2.411 21 I HA 0.162 4.332 4.170 -0.000 0.000 0.284 21 I C -0.050 176.068 176.117 0.002 0.000 1.012 21 I CA -0.511 60.790 61.300 0.002 0.000 1.119 21 I CB 1.064 39.065 38.000 0.002 0.000 1.261 21 I HN 0.779 nan 8.210 nan 0.000 0.448 22 E N 4.257 124.457 120.200 0.001 0.000 2.791 22 E HA -0.289 4.061 4.350 -0.000 0.000 0.271 22 E C 1.089 177.689 176.600 0.001 0.000 1.044 22 E CA 0.650 57.050 56.400 0.001 0.000 0.814 22 E CB -1.122 28.578 29.700 0.001 0.000 1.400 22 E HN 1.224 nan 8.360 nan 0.000 0.423 23 G N -0.564 108.236 108.800 0.001 0.000 2.349 23 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.213 23 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.213 23 G C 0.419 175.320 174.900 0.002 0.000 1.044 23 G CA 0.269 45.370 45.100 0.001 0.000 0.633 23 G HN 0.774 nan 8.290 nan 0.000 0.506 24 T N 1.727 116.282 114.554 0.002 0.000 2.727 24 T HA 0.576 4.925 4.350 -0.000 0.000 0.295 24 T C -2.157 172.544 174.700 0.003 0.000 0.915 24 T CA -1.199 60.903 62.100 0.002 0.000 1.066 24 T CB 1.400 70.270 68.868 0.003 0.000 0.891 24 T HN 0.188 nan 8.240 nan 0.000 0.516 25 P HA -0.021 nan 4.420 nan 0.000 0.259 25 P C 0.588 177.890 177.300 0.004 0.000 1.155 25 P CA -0.381 62.721 63.100 0.004 0.000 0.759 25 P CB -0.012 31.691 31.700 0.004 0.000 0.753 26 C N 7.165 126.468 119.300 0.004 0.000 2.633 26 C HA 0.127 4.586 4.460 -0.000 0.000 0.415 26 C C -1.017 173.977 174.990 0.005 0.000 1.393 26 C CA -1.255 57.765 59.018 0.004 0.000 1.700 26 C CB -0.802 26.939 27.740 0.003 0.000 2.541 26 C HN 0.529 nan 8.230 nan 0.000 0.603 27 P HA 0.060 nan 4.420 nan 0.000 0.239 27 P C 0.744 178.049 177.300 0.008 0.000 1.184 27 P CA 1.392 64.496 63.100 0.006 0.000 0.760 27 P CB 0.094 31.798 31.700 0.005 0.000 0.884 28 A N -0.392 122.433 122.820 0.008 0.000 2.106 28 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 28 A C 2.230 179.821 177.584 0.012 0.000 1.718 28 A CA 0.742 52.785 52.037 0.010 0.000 0.768 28 A CB -1.129 17.876 19.000 0.008 0.000 1.321 28 A HN 0.330 nan 8.150 nan 0.000 0.567 29 C N -0.965 118.341 119.300 0.010 0.000 2.432 29 C HA 0.254 4.714 4.460 -0.000 0.000 0.282 29 C C 1.119 176.116 174.990 0.012 0.000 1.388 29 C CA 0.149 59.173 59.018 0.010 0.000 1.777 29 C CB -1.453 26.290 27.740 0.004 0.000 1.882 29 C HN 0.813 nan 8.230 nan 0.000 0.520 30 S N 0.749 116.455 115.700 0.010 0.000 3.667 30 S HA 0.164 4.634 4.470 -0.000 0.000 0.405 30 S C 1.148 175.754 174.600 0.009 0.000 0.913 30 S CA 1.017 59.223 58.200 0.011 0.000 1.288 30 S CB -1.722 61.486 63.200 0.014 0.000 0.905 30 S HN 2.287 nan 8.310 nan 0.000 0.550 31 G N 1.394 110.198 108.800 0.006 0.000 3.079 31 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.214 31 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.214 31 G C 0.796 175.698 174.900 0.003 0.000 1.335 31 G CA 0.423 45.526 45.100 0.005 0.000 0.822 31 G HN 0.490 nan 8.290 nan 0.000 0.545 32 K N 1.634 122.036 120.400 0.003 0.000 2.228 32 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 32 K C 2.276 178.873 176.600 -0.005 0.000 1.045 32 K CA 1.999 58.285 56.287 -0.001 0.000 0.931 32 K CB -0.849 31.650 32.500 -0.002 0.000 0.727 32 K HN 1.762 nan 8.250 nan 0.000 0.458 33 G N -0.005 108.793 108.800 -0.004 0.000 2.212 33 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.266 33 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.266 33 G C 0.163 175.057 174.900 -0.009 0.000 0.978 33 G CA 0.520 45.617 45.100 -0.005 0.000 0.632 33 G HN 0.241 nan 8.290 nan 0.000 0.537 34 V N 0.774 120.679 119.914 -0.014 0.000 3.012 34 V HA 0.745 4.864 4.120 -0.000 0.000 0.307 34 V C -0.787 175.288 176.094 -0.030 0.000 1.166 34 V CA -0.424 61.862 62.300 -0.024 0.000 0.974 34 V CB 2.234 34.039 31.823 -0.030 0.000 1.040 34 V HN 0.711 nan 8.190 nan 0.000 0.428 35 I N 5.209 125.757 120.570 -0.038 0.000 2.466 35 I HA 0.553 4.723 4.170 -0.000 0.000 0.289 35 I C -0.926 175.136 176.117 -0.091 0.000 1.026 35 I CA -0.668 60.606 61.300 -0.045 0.000 1.078 35 I CB 1.505 39.498 38.000 -0.011 0.000 1.249 35 I HN 0.555 nan 8.210 nan 0.000 0.429 36 L N 6.131 127.244 121.223 -0.185 0.000 2.439 36 L HA 0.287 4.627 4.340 -0.000 0.000 0.269 36 L C 0.890 177.626 176.870 -0.223 0.000 1.179 36 L CA -0.314 54.329 54.840 -0.330 0.000 0.828 36 L CB 0.927 42.506 42.059 -0.800 0.000 1.106 36 L HN 0.675 nan 8.230 nan 0.000 0.467 37 T N -1.297 113.160 114.554 -0.162 0.000 2.881 37 T HA 0.415 4.765 4.350 -0.000 0.000 0.278 37 T C 1.157 175.867 174.700 0.016 0.000 0.982 37 T CA -0.199 61.874 62.100 -0.046 0.000 0.989 37 T CB 1.608 70.459 68.868 -0.029 0.000 1.058 37 T HN 0.626 nan 8.240 nan 0.000 0.529 38 A N 0.332 123.203 122.820 0.084 0.000 1.917 38 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 38 A C 2.381 180.028 177.584 0.105 0.000 1.182 38 A CA 2.310 54.426 52.037 0.133 0.000 0.633 38 A CB -1.316 17.736 19.000 0.085 0.000 0.819 38 A HN 0.947 nan 8.150 nan 0.000 0.448 39 Q N -0.337 119.491 119.800 0.047 0.000 2.119 39 Q HA 0.018 4.358 4.340 -0.000 0.000 0.201 39 Q C 1.919 177.934 176.000 0.026 0.000 0.972 39 Q CA 2.098 57.919 55.803 0.029 0.000 0.847 39 Q CB -0.882 27.860 28.738 0.007 0.000 0.903 39 Q HN 0.461 nan 8.270 nan 0.000 0.433 40 G N -0.952 107.839 108.800 -0.016 0.000 2.408 40 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 40 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 40 G C 1.059 175.945 174.900 -0.023 0.000 1.150 40 G CA 0.761 45.825 45.100 -0.060 0.000 0.776 40 G HN 0.471 nan 8.290 nan 0.000 0.542 41 Y N 0.856 121.174 120.300 0.029 0.000 2.200 41 Y HA -0.137 4.413 4.550 -0.000 0.000 0.290 41 Y C 3.398 179.330 175.900 0.053 0.000 1.137 41 Y CA 1.289 59.411 58.100 0.037 0.000 1.163 41 Y CB -0.197 38.280 38.460 0.029 0.000 0.988 41 Y HN 0.143 nan 8.280 nan 0.000 0.518 42 T N 0.565 115.248 114.554 0.216 0.000 2.635 42 T HA -0.240 4.109 4.350 -0.000 0.000 0.267 42 T C 1.740 176.542 174.700 0.169 0.000 1.040 42 T CA 1.703 63.893 62.100 0.150 0.000 1.156 42 T CB -0.552 68.366 68.868 0.083 0.000 0.863 42 T HN 0.058 nan 8.240 nan 0.000 0.430 43 L N 0.212 121.516 121.223 0.135 0.000 2.046 43 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 43 L C 2.274 179.278 176.870 0.223 0.000 1.077 43 L CA 1.282 56.221 54.840 0.165 0.000 0.747 43 L CB -0.980 41.136 42.059 0.095 0.000 0.896 43 L HN 0.213 nan 8.230 nan 0.000 0.432 44 L N -0.926 120.398 121.223 0.170 0.000 2.056 44 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 44 L C 2.132 179.102 176.870 0.166 0.000 1.078 44 L CA 1.636 56.566 54.840 0.150 0.000 0.749 44 L CB -0.621 41.517 42.059 0.132 0.000 0.901 44 L HN 0.221 nan 8.230 nan 0.000 0.433 45 D N -0.960 119.559 120.400 0.199 0.000 2.104 45 D HA -0.258 4.382 4.640 -0.000 0.000 0.194 45 D C 2.014 178.425 176.300 0.184 0.000 0.994 45 D CA 1.516 55.615 54.000 0.164 0.000 0.830 45 D CB -0.238 40.652 40.800 0.151 0.000 0.959 45 D HN 0.385 nan 8.370 nan 0.000 0.452 46 F N 1.513 121.524 119.950 0.102 0.000 2.069 46 F HA -0.221 4.306 4.527 0.000 0.000 0.298 46 F C 2.100 178.001 175.800 0.168 0.000 1.113 46 F CA 1.252 59.340 58.000 0.147 0.000 1.214 46 F CB -0.258 38.798 39.000 0.094 0.000 0.978 46 F HN -0.129 nan 8.300 nan 0.000 0.474 47 I N 0.654 121.209 120.570 -0.024 0.000 2.142 47 I HA -0.310 3.860 4.170 -0.000 0.000 0.240 47 I C 2.494 178.557 176.117 -0.090 0.000 1.078 47 I CA 1.718 62.934 61.300 -0.139 0.000 1.343 47 I CB -1.714 36.297 38.000 0.018 0.000 1.046 47 I HN 0.364 nan 8.210 nan 0.000 0.405 48 Q N 1.195 120.986 119.800 -0.015 0.000 2.152 48 Q HA -0.280 4.060 4.340 -0.000 0.000 0.206 48 Q C 2.289 178.256 176.000 -0.055 0.000 0.985 48 Q CA 2.384 58.177 55.803 -0.016 0.000 0.863 48 Q CB -0.040 28.709 28.738 0.018 0.000 0.904 48 Q HN 0.475 nan 8.270 nan 0.000 0.422 49 K N -1.322 119.032 120.400 -0.078 0.000 2.031 49 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 49 K C 1.696 178.146 176.600 -0.251 0.000 1.049 49 K CA 1.462 57.657 56.287 -0.154 0.000 0.939 49 K CB -0.056 32.350 32.500 -0.157 0.000 0.717 49 K HN 0.386 nan 8.250 nan 0.000 0.438 50 H N -0.403 118.517 119.070 -0.250 0.000 2.553 50 H HA 0.068 4.624 4.556 -0.000 0.000 0.276 50 H C 0.220 175.428 175.328 -0.200 0.000 0.979 50 H CA -0.177 55.714 56.048 -0.262 0.000 1.268 50 H CB 0.238 29.719 29.762 -0.468 0.000 1.450 50 H HN 0.116 nan 8.280 nan 0.000 0.527 51 L N 2.653 123.830 121.223 -0.077 0.000 2.559 51 L HA -0.081 4.259 4.340 -0.000 0.000 0.282 51 L C 0.228 177.075 176.870 -0.038 0.000 1.232 51 L CA 0.275 55.080 54.840 -0.057 0.000 0.885 51 L CB 0.130 42.159 42.059 -0.051 0.000 1.131 51 L HN 0.232 nan 8.230 nan 0.000 0.498 52 N N 1.772 120.457 118.700 -0.025 0.000 2.727 52 N HA -0.254 4.486 4.740 -0.000 0.000 0.249 52 N C -0.945 174.553 175.510 -0.020 0.000 1.048 52 N CA 1.489 54.528 53.050 -0.018 0.000 0.714 52 N CB -0.966 37.511 38.487 -0.017 0.000 0.959 52 N HN 0.827 nan 8.380 nan 0.000 0.544 53 K N 0.000 120.389 120.400 -0.018 0.000 0.000 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 53 K CA 0.000 56.276 56.287 -0.019 0.000 0.000 53 K CB 0.000 32.477 32.500 -0.039 0.000 0.000 53 K HN 0.000 nan 8.250 nan 0.000 0.000