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 2hgq_1_4 DATA FIRST_RESID 4 DATA SEQUENCE HPVPKKKTSK ARRDARRSHH ALTPPTLVPc PEcKAMKPPH TVCPEcGYYA DATA SEQUENCE GRKVLEV 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.330 175.328 0.003 0.000 0.993 4 H CA 0.000 56.050 56.048 0.003 0.000 1.023 4 H CB 0.000 29.764 29.762 0.003 0.000 1.292 5 P HA 0.306 nan 4.420 nan 0.000 0.269 5 P C -0.447 176.704 177.300 -0.247 0.000 1.857 5 P CA -0.211 62.517 63.100 -0.621 0.000 1.213 5 P CB 0.941 32.062 31.700 -0.966 0.000 1.702 6 V N 3.176 123.003 119.914 -0.144 0.000 2.416 6 V HA 0.041 4.161 4.120 -0.000 0.000 0.267 6 V C -1.031 175.031 176.094 -0.054 0.000 1.007 6 V CA -0.950 61.302 62.300 -0.079 0.000 1.102 6 V CB -0.628 31.168 31.823 -0.045 0.000 1.035 6 V HN 0.237 nan 8.190 nan 0.000 0.473 7 P HA -0.224 nan 4.420 nan 0.000 0.252 7 P C 0.491 177.778 177.300 -0.020 0.000 1.176 7 P CA 1.105 64.186 63.100 -0.032 0.000 1.194 7 P CB 0.075 31.760 31.700 -0.026 0.000 0.661 8 K N -1.231 119.160 120.400 -0.014 0.000 2.645 8 K HA 0.072 4.392 4.320 -0.000 0.000 0.203 8 K C 1.083 177.679 176.600 -0.007 0.000 1.653 8 K CA 0.920 57.202 56.287 -0.009 0.000 1.138 8 K CB 0.851 33.348 32.500 -0.006 0.000 1.515 8 K HN 0.455 nan 8.250 nan 0.000 0.592 9 K N -1.181 119.214 120.400 -0.008 0.000 3.070 9 K HA 0.244 4.564 4.320 -0.000 0.000 0.218 9 K C 0.111 176.707 176.600 -0.006 0.000 2.314 9 K CA -0.025 56.258 56.287 -0.006 0.000 1.503 9 K CB 0.623 33.120 32.500 -0.005 0.000 2.593 9 K HN -0.138 nan 8.250 nan 0.000 0.546 10 K N 0.572 120.968 120.400 -0.007 0.000 1.959 10 K HA -0.050 4.270 4.320 -0.000 0.000 0.109 10 K C -0.178 176.418 176.600 -0.007 0.000 1.329 10 K CA 0.863 57.146 56.287 -0.006 0.000 0.365 10 K CB -1.733 30.764 32.500 -0.005 0.000 3.303 10 K HN 0.492 nan 8.250 nan 0.000 0.677 11 T N 1.009 115.558 114.554 -0.008 0.000 2.512 11 T HA -0.252 4.098 4.350 -0.000 0.000 0.400 11 T C 0.172 174.867 174.700 -0.009 0.000 0.787 11 T CA 2.272 64.367 62.100 -0.009 0.000 3.850 11 T CB -1.240 67.622 68.868 -0.010 0.000 0.679 11 T HN 0.919 nan 8.240 nan 0.000 0.234 12 S N 0.139 115.835 115.700 -0.007 0.000 3.650 12 S HA -0.201 4.269 4.470 -0.000 0.000 0.800 12 S C 1.307 175.904 174.600 -0.007 0.000 1.435 12 S CA 0.767 58.963 58.200 -0.006 0.000 1.244 12 S CB -0.437 62.759 63.200 -0.007 0.000 0.437 12 S HN 0.793 nan 8.310 nan 0.000 0.571 13 K N 2.192 122.590 120.400 -0.005 0.000 2.077 13 K HA -0.208 4.112 4.320 -0.000 0.000 0.213 13 K C 2.507 179.102 176.600 -0.007 0.000 1.051 13 K CA 2.361 58.646 56.287 -0.004 0.000 0.929 13 K CB -2.104 30.395 32.500 -0.002 0.000 0.715 13 K HN 1.171 nan 8.250 nan 0.000 0.451 14 A N 2.604 125.419 122.820 -0.009 0.000 1.879 14 A HA -0.408 3.912 4.320 -0.000 0.000 0.234 14 A C 2.367 179.940 177.584 -0.017 0.000 1.742 14 A CA 3.891 55.921 52.037 -0.012 0.000 0.775 14 A CB -1.013 17.980 19.000 -0.012 0.000 0.849 14 A HN 0.583 nan 8.150 nan 0.000 0.487 15 R N -0.452 120.038 120.500 -0.017 0.000 2.082 15 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 15 R C 2.217 178.501 176.300 -0.027 0.000 1.136 15 R CA 2.122 58.209 56.100 -0.022 0.000 0.935 15 R CB -0.897 29.393 30.300 -0.018 0.000 0.842 15 R HN 0.544 nan 8.270 nan 0.000 0.430 16 R N 0.845 121.334 120.500 -0.018 0.000 2.165 16 R HA -0.240 4.100 4.340 -0.000 0.000 0.254 16 R C 0.793 177.078 176.300 -0.024 0.000 1.153 16 R CA 2.559 58.650 56.100 -0.015 0.000 0.971 16 R CB -0.647 29.652 30.300 -0.002 0.000 0.878 16 R HN 0.528 nan 8.270 nan 0.000 0.449 17 D N 0.155 120.542 120.400 -0.022 0.000 2.087 17 D HA -0.059 4.581 4.640 -0.000 0.000 0.201 17 D C 1.956 178.227 176.300 -0.047 0.000 0.980 17 D CA 1.533 55.519 54.000 -0.023 0.000 0.849 17 D CB -1.009 39.783 40.800 -0.014 0.000 1.001 17 D HN 0.284 nan 8.370 nan 0.000 0.452 18 A N 1.209 124.003 122.820 -0.045 0.000 1.941 18 A HA -0.402 3.918 4.320 -0.000 0.000 0.233 18 A C 2.132 179.665 177.584 -0.086 0.000 1.649 18 A CA 3.044 55.048 52.037 -0.055 0.000 0.726 18 A CB -0.973 17.998 19.000 -0.048 0.000 0.843 18 A HN 0.258 nan 8.150 nan 0.000 0.511 19 R N -1.647 118.778 120.500 -0.126 0.000 2.072 19 R HA -0.035 4.305 4.340 -0.000 0.000 0.221 19 R C 2.422 178.432 176.300 -0.483 0.000 1.166 19 R CA 1.225 57.154 56.100 -0.285 0.000 0.917 19 R CB -0.359 29.798 30.300 -0.238 0.000 0.815 19 R HN 0.465 nan 8.270 nan 0.000 0.444 20 R N 0.403 120.738 120.500 -0.275 0.000 2.228 20 R HA -0.234 4.106 4.340 -0.000 0.000 0.264 20 R C 2.269 178.593 176.300 0.041 0.000 1.179 20 R CA 2.362 58.467 56.100 0.008 0.000 0.998 20 R CB -0.225 30.118 30.300 0.072 0.000 0.885 20 R HN 0.480 nan 8.270 nan 0.000 0.466 21 S N -1.416 114.263 115.700 -0.035 0.000 2.336 21 S HA -0.216 4.254 4.470 -0.000 0.000 0.214 21 S C 1.842 176.495 174.600 0.089 0.000 1.032 21 S CA 1.324 59.538 58.200 0.024 0.000 1.001 21 S CB -0.958 62.239 63.200 -0.004 0.000 0.953 21 S HN 0.536 nan 8.310 nan 0.000 0.430 22 H N 1.186 120.207 119.070 -0.083 0.000 2.431 22 H HA -0.190 4.366 4.556 -0.000 0.000 0.297 22 H C 2.133 177.492 175.328 0.052 0.000 1.115 22 H CA 1.611 57.641 56.048 -0.030 0.000 1.277 22 H CB -0.072 29.661 29.762 -0.048 0.000 1.372 22 H HN 0.453 nan 8.280 nan 0.000 0.516 23 H N 0.519 119.634 119.070 0.075 0.000 2.894 23 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 23 H C 1.145 176.479 175.328 0.010 0.000 1.022 23 H CA 1.378 57.427 56.048 0.002 0.000 1.061 23 H CB -0.983 28.784 29.762 0.008 0.000 1.519 23 H HN 0.581 nan 8.280 nan 0.000 0.783 24 A N -0.507 122.422 122.820 0.182 0.000 2.435 24 A HA -0.165 4.155 4.320 -0.000 0.000 0.686 24 A C 0.135 177.751 177.584 0.053 0.000 0.138 24 A CA 0.572 52.666 52.037 0.096 0.000 0.025 24 A CB -1.672 17.382 19.000 0.090 0.000 3.974 24 A HN 0.708 nan 8.150 nan 0.000 0.548 25 L N 2.378 123.623 121.223 0.036 0.000 2.277 25 L HA 0.755 5.095 4.340 -0.000 0.000 0.284 25 L C 0.632 177.512 176.870 0.016 0.000 1.028 25 L CA 0.230 55.081 54.840 0.017 0.000 0.835 25 L CB 1.244 43.310 42.059 0.012 0.000 1.215 25 L HN 1.583 nan 8.230 nan 0.000 0.425 26 T N 2.061 116.622 114.554 0.012 0.000 2.689 26 T HA 0.640 4.990 4.350 -0.000 0.000 0.308 26 T C -1.950 172.755 174.700 0.008 0.000 1.021 26 T CA -0.693 61.414 62.100 0.011 0.000 0.973 26 T CB 0.619 69.492 68.868 0.009 0.000 1.113 26 T HN 0.756 nan 8.240 nan 0.000 0.522 27 P HA 0.539 nan 4.420 nan 0.000 0.290 27 P C -2.805 174.499 177.300 0.008 0.000 1.307 27 P CA -1.717 61.388 63.100 0.008 0.000 0.948 27 P CB 0.640 32.345 31.700 0.009 0.000 1.312 28 P HA 0.158 nan 4.420 nan 0.000 0.287 28 P C -0.330 176.977 177.300 0.012 0.000 1.307 28 P CA 0.019 63.125 63.100 0.011 0.000 0.777 28 P CB 0.176 31.883 31.700 0.011 0.000 0.883 29 T N 4.601 119.163 114.554 0.013 0.000 2.933 29 T HA 0.292 4.642 4.350 -0.000 0.000 0.306 29 T C 0.186 174.897 174.700 0.020 0.000 1.045 29 T CA 0.516 62.623 62.100 0.013 0.000 1.143 29 T CB -0.215 68.659 68.868 0.010 0.000 1.003 29 T HN 0.397 nan 8.240 nan 0.000 0.540 30 L N 1.924 123.159 121.223 0.020 0.000 2.789 30 L HA 0.697 5.037 4.340 -0.000 0.000 0.254 30 L C -0.292 176.594 176.870 0.026 0.000 0.952 30 L CA -1.197 53.659 54.840 0.026 0.000 0.942 30 L CB 0.351 42.425 42.059 0.025 0.000 1.502 30 L HN 0.504 nan 8.230 nan 0.000 0.425 31 V N -1.905 118.029 119.914 0.033 0.000 3.204 31 V HA 0.981 5.101 4.120 -0.000 0.000 0.308 31 V C -2.727 173.389 176.094 0.037 0.000 1.324 31 V CA -1.852 60.468 62.300 0.033 0.000 1.042 31 V CB 2.293 34.138 31.823 0.037 0.000 1.167 31 V HN 0.862 nan 8.190 nan 0.000 0.478 32 P HA 0.342 nan 4.420 nan 0.000 0.289 32 P C -0.527 176.802 177.300 0.048 0.000 1.293 32 P CA -0.616 62.506 63.100 0.036 0.000 0.897 32 P CB 1.755 33.472 31.700 0.029 0.000 1.166 33 c N 4.193 122.815 118.600 0.037 0.000 2.334 33 c HA -0.036 4.534 4.570 -0.000 0.000 0.395 33 c C -0.127 173.999 174.090 0.060 0.000 1.507 33 c CA -0.378 55.973 56.329 0.037 0.000 1.494 33 c CB -1.006 41.506 42.510 0.003 0.000 2.509 33 c HN 0.502 nan 8.230 nan 0.000 0.599 34 P HA -0.133 nan 4.420 nan 0.000 0.225 34 P C 0.797 178.168 177.300 0.119 0.000 1.148 34 P CA 1.456 64.634 63.100 0.129 0.000 0.779 34 P CB 0.395 32.232 31.700 0.228 0.000 0.780 35 E N -0.493 119.764 120.200 0.094 0.000 2.343 35 E HA -0.029 4.321 4.350 -0.000 0.000 0.223 35 E C 1.777 178.386 176.600 0.015 0.000 0.977 35 E CA 0.361 56.815 56.400 0.090 0.000 1.027 35 E CB -0.141 29.582 29.700 0.039 0.000 1.769 35 E HN 0.157 nan 8.360 nan 0.000 0.531 36 c N 0.779 119.358 118.600 -0.035 0.000 8.853 36 c HA 0.213 4.783 4.570 -0.000 0.000 0.264 36 c C 1.557 175.642 174.090 -0.008 0.000 1.288 36 c CA 0.768 57.078 56.329 -0.031 0.000 2.052 36 c CB -1.205 41.274 42.510 -0.052 0.000 1.671 36 c HN 0.466 nan 8.230 nan 0.000 0.222 37 K N 0.856 121.250 120.400 -0.010 0.000 4.355 37 K HA 0.681 5.001 4.320 -0.000 0.000 0.265 37 K C 0.829 177.432 176.600 0.004 0.000 1.289 37 K CA 0.301 56.589 56.287 0.000 0.000 1.755 37 K CB -1.427 31.071 32.500 -0.003 0.000 2.770 37 K HN 0.812 nan 8.250 nan 0.000 0.626 38 A N 1.175 123.996 122.820 0.001 0.000 2.939 38 A HA -0.124 4.196 4.320 -0.000 0.000 1.024 38 A C 0.372 177.963 177.584 0.012 0.000 2.031 38 A CA 1.578 53.618 52.037 0.004 0.000 3.208 38 A CB -1.266 17.733 19.000 -0.001 0.000 1.647 38 A HN 0.675 nan 8.150 nan 0.000 0.956 39 M N -0.094 119.514 119.600 0.014 0.000 2.188 39 M HA 0.581 5.061 4.480 -0.000 0.000 0.354 39 M C -0.248 176.070 176.300 0.029 0.000 1.342 39 M CA 0.710 56.023 55.300 0.022 0.000 1.117 39 M CB 0.743 33.355 32.600 0.019 0.000 1.670 39 M HN 0.624 nan 8.290 nan 0.000 0.466 40 K N 6.106 126.532 120.400 0.043 0.000 2.443 40 K HA 0.665 4.985 4.320 -0.000 0.000 0.252 40 K C -3.069 173.574 176.600 0.071 0.000 0.933 40 K CA -1.711 54.614 56.287 0.064 0.000 0.792 40 K CB 2.295 34.845 32.500 0.083 0.000 1.185 40 K HN 0.555 nan 8.250 nan 0.000 0.425 41 P HA 0.255 nan 4.420 nan 0.000 0.284 41 P C -2.342 175.020 177.300 0.104 0.000 1.258 41 P CA -1.214 61.931 63.100 0.075 0.000 0.824 41 P CB 0.957 32.702 31.700 0.074 0.000 1.038 42 P HA -0.237 nan 4.420 nan 0.000 0.236 42 P C 0.459 177.855 177.300 0.160 0.000 0.954 42 P CA 1.383 64.517 63.100 0.056 0.000 1.063 42 P CB -1.378 30.290 31.700 -0.054 0.000 0.680 43 H N -0.360 118.721 119.070 0.019 0.000 3.432 43 H HA 0.379 4.935 4.556 -0.000 0.000 0.252 43 H C -0.251 175.152 175.328 0.125 0.000 1.397 43 H CA -0.717 55.339 56.048 0.013 0.000 1.549 43 H CB -1.085 28.638 29.762 -0.065 0.000 1.699 43 H HN 0.302 nan 8.280 nan 0.000 0.523 44 T N 0.805 115.587 114.554 0.381 0.000 2.749 44 T HA 0.467 4.817 4.350 -0.000 0.000 0.310 44 T C -0.016 174.842 174.700 0.262 0.000 1.496 44 T CA -0.426 61.842 62.100 0.282 0.000 1.006 44 T CB 1.459 70.423 68.868 0.161 0.000 1.457 44 T HN 0.535 nan 8.240 nan 0.000 0.497 45 V N -2.347 117.625 119.914 0.096 0.000 3.165 45 V HA 1.027 5.147 4.120 -0.000 0.000 0.307 45 V C -0.008 176.074 176.094 -0.020 0.000 1.281 45 V CA -0.523 61.751 62.300 -0.044 0.000 1.056 45 V CB 0.855 32.628 31.823 -0.082 0.000 1.178 45 V HN 1.980 nan 8.190 nan 0.000 0.475 46 C N -4.498 114.772 119.300 -0.050 0.000 3.165 46 C HA 0.566 5.026 4.460 -0.000 0.000 0.345 46 C C -2.659 172.301 174.990 -0.050 0.000 1.367 46 C CA -0.261 58.737 59.018 -0.034 0.000 1.205 46 C CB 0.765 28.491 27.740 -0.022 0.000 1.447 46 C HN 0.819 nan 8.230 nan 0.000 0.451 47 P HA 0.070 nan 4.420 nan 0.000 0.316 47 P C 0.011 177.279 177.300 -0.053 0.000 1.508 47 P CA 1.682 64.758 63.100 -0.040 0.000 0.741 47 P CB -0.218 31.466 31.700 -0.027 0.000 1.593 48 E N -1.519 118.637 120.200 -0.074 0.000 4.161 48 E HA 0.018 4.368 4.350 -0.000 0.000 0.171 48 E C 1.785 178.298 176.600 -0.145 0.000 1.256 48 E CA 0.061 56.406 56.400 -0.091 0.000 0.777 48 E CB -0.989 28.666 29.700 -0.074 0.000 2.798 48 E HN 0.018 nan 8.360 nan 0.000 0.642 49 c N 1.261 119.762 118.600 -0.166 0.000 2.382 49 c HA 0.241 4.811 4.570 -0.000 0.000 0.281 49 c C 1.894 175.786 174.090 -0.331 0.000 1.191 49 c CA 0.608 56.772 56.329 -0.276 0.000 1.772 49 c CB -1.787 40.605 42.510 -0.198 0.000 2.013 49 c HN 0.944 nan 8.230 nan 0.000 0.437 50 G N 1.225 109.894 108.800 -0.218 0.000 2.333 50 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.296 50 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.296 50 G C -0.234 174.591 174.900 -0.125 0.000 1.059 50 G CA 0.847 45.847 45.100 -0.168 0.000 1.050 50 G HN 1.635 nan 8.290 nan 0.000 0.508 51 Y N -4.008 116.014 120.300 -0.464 0.000 3.024 51 Y HA 0.467 5.017 4.550 0.000 0.000 0.383 51 Y C 0.105 175.394 175.900 -1.018 0.000 1.352 51 Y CA -0.966 56.793 58.100 -0.568 0.000 1.115 51 Y CB 0.513 38.849 38.460 -0.207 0.000 2.400 51 Y HN 0.302 nan 8.280 nan 0.000 0.394 52 Y N -0.609 119.563 120.300 -0.214 0.000 2.604 52 Y HA 0.603 5.153 4.550 0.000 0.000 0.304 52 Y C 0.285 175.790 175.900 -0.658 0.000 0.937 52 Y CA -0.150 57.718 58.100 -0.387 0.000 0.999 52 Y CB 1.476 39.863 38.460 -0.122 0.000 1.428 52 Y HN 0.801 nan 8.280 nan 0.000 0.586 53 A N 0.777 123.335 122.820 -0.436 0.000 3.330 53 A HA 0.614 4.934 4.320 -0.000 0.000 0.256 53 A C 0.340 177.871 177.584 -0.087 0.000 1.185 53 A CA 0.054 51.917 52.037 -0.290 0.000 0.940 53 A CB -0.286 18.659 19.000 -0.091 0.000 1.397 53 A HN 0.973 nan 8.150 nan 0.000 0.678 54 G N 0.989 109.817 108.800 0.046 0.000 2.607 54 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.613 54 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.613 54 G C 0.287 175.400 174.900 0.356 0.000 1.099 54 G CA -0.132 45.123 45.100 0.258 0.000 1.280 54 G HN 0.661 nan 8.290 nan 0.000 0.573 55 R N 1.964 122.727 120.500 0.438 0.000 2.133 55 R HA -0.138 4.202 4.340 -0.000 0.000 0.245 55 R C 2.419 178.745 176.300 0.044 0.000 1.137 55 R CA 2.073 58.200 56.100 0.045 0.000 0.947 55 R CB -0.462 29.691 30.300 -0.245 0.000 0.865 55 R HN 1.335 nan 8.270 nan 0.000 0.437 56 K N -1.469 118.957 120.400 0.043 0.000 3.086 56 K HA -0.229 4.091 4.320 -0.000 0.000 0.288 56 K C -0.612 175.989 176.600 0.001 0.000 1.127 56 K CA 1.268 57.572 56.287 0.027 0.000 0.854 56 K CB -2.516 30.011 32.500 0.045 0.000 1.213 56 K HN 0.312 nan 8.250 nan 0.000 0.456 57 V N -3.550 116.349 119.914 -0.025 0.000 3.048 57 V HA 0.832 4.952 4.120 -0.000 0.000 0.303 57 V C -0.467 175.589 176.094 -0.063 0.000 1.214 57 V CA -0.723 61.555 62.300 -0.037 0.000 0.984 57 V CB 1.841 33.645 31.823 -0.032 0.000 1.054 57 V HN 0.532 nan 8.190 nan 0.000 0.430 58 L N 0.509 121.702 121.223 -0.049 0.000 0.584 58 L HA 0.064 4.404 4.340 -0.000 0.000 0.356 58 L C -0.525 176.316 176.870 -0.047 0.000 0.929 58 L CA 0.917 55.726 54.840 -0.052 0.000 1.223 58 L CB -0.829 41.186 42.059 -0.073 0.000 0.011 58 L HN 1.636 nan 8.230 nan 0.000 0.091 59 E N 0.149 120.324 120.200 -0.041 0.000 7.548 59 E HA 0.091 4.441 4.350 -0.000 0.000 0.443 59 E C -1.036 175.548 176.600 -0.027 0.000 0.387 59 E CA 1.429 57.808 56.400 -0.035 0.000 0.714 59 E CB -0.008 29.668 29.700 -0.041 0.000 0.961 59 E HN 1.376 nan 8.360 nan 0.000 0.264 60 V N 0.000 119.901 119.914 -0.022 0.000 2.409 60 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 60 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 60 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 60 V HN 0.000 nan 8.190 nan 0.000 0.556