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 2hgj_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 0.000 175.329 175.328 0.002 0.000 0.993 4 H CA 0.000 56.049 56.048 0.002 0.000 1.023 4 H CB 0.000 29.763 29.762 0.002 0.000 1.292 5 P HA 0.341 nan 4.420 nan 0.000 0.201 5 P C -0.818 176.376 177.300 -0.176 0.000 1.874 5 P CA -0.185 62.642 63.100 -0.455 0.000 1.041 5 P CB 1.123 32.283 31.700 -0.899 0.000 1.827 6 V N 3.173 123.045 119.914 -0.072 0.000 2.529 6 V HA 0.063 4.183 4.120 0.000 0.000 0.292 6 V C -0.858 175.220 176.094 -0.028 0.000 1.028 6 V CA -0.879 61.395 62.300 -0.043 0.000 1.074 6 V CB 0.243 32.056 31.823 -0.017 0.000 0.958 6 V HN 0.318 nan 8.190 nan 0.000 0.481 7 P HA -0.073 nan 4.420 nan 0.000 0.218 7 P C 0.556 177.852 177.300 -0.007 0.000 1.073 7 P CA 0.878 63.967 63.100 -0.018 0.000 0.944 7 P CB 0.167 31.856 31.700 -0.017 0.000 0.572 8 K N -2.524 117.873 120.400 -0.005 0.000 3.019 8 K HA 0.091 4.411 4.320 0.000 0.000 0.192 8 K C 0.770 177.369 176.600 -0.002 0.000 1.680 8 K CA 1.039 57.325 56.287 -0.001 0.000 1.375 8 K CB 0.630 33.130 32.500 0.000 0.000 1.968 8 K HN 0.296 nan 8.250 nan 0.000 0.624 9 K N -0.726 119.672 120.400 -0.004 0.000 2.256 9 K HA 0.226 4.546 4.320 0.000 0.000 0.130 9 K C -0.851 175.747 176.600 -0.005 0.000 2.157 9 K CA -0.172 56.112 56.287 -0.004 0.000 1.240 9 K CB 0.663 33.162 32.500 -0.002 0.000 2.378 9 K HN -0.073 nan 8.250 nan 0.000 0.491 10 K N 0.658 121.055 120.400 -0.006 0.000 1.524 10 K HA -0.039 4.281 4.320 0.000 0.000 1.052 10 K C 0.177 176.773 176.600 -0.007 0.000 0.740 10 K CA 0.924 57.206 56.287 -0.007 0.000 0.829 10 K CB -1.233 31.263 32.500 -0.007 0.000 3.513 10 K HN 0.431 nan 8.250 nan 0.000 0.101 11 T N -0.488 114.060 114.554 -0.009 0.000 3.202 11 T HA -0.098 4.252 4.350 0.000 0.000 0.267 11 T C 1.274 175.968 174.700 -0.009 0.000 1.183 11 T CA 1.704 63.799 62.100 -0.009 0.000 1.055 11 T CB -0.452 68.409 68.868 -0.010 0.000 0.898 11 T HN 1.386 nan 8.240 nan 0.000 0.555 12 S N 1.194 116.889 115.700 -0.009 0.000 4.120 12 S HA -0.339 4.131 4.470 0.000 0.000 0.625 12 S C 1.188 175.783 174.600 -0.009 0.000 1.925 12 S CA 0.908 59.103 58.200 -0.008 0.000 4.213 12 S CB -1.511 61.686 63.200 -0.006 0.000 0.206 12 S HN 0.496 nan 8.310 nan 0.000 0.523 13 K N 2.926 123.321 120.400 -0.008 0.000 1.965 13 K HA 0.124 4.444 4.320 0.000 0.000 0.218 13 K C 2.693 179.286 176.600 -0.012 0.000 1.048 13 K CA 2.053 58.335 56.287 -0.008 0.000 0.960 13 K CB -1.935 30.561 32.500 -0.006 0.000 0.732 13 K HN 1.276 nan 8.250 nan 0.000 0.444 14 A N 2.431 125.245 122.820 -0.011 0.000 1.826 14 A HA -0.385 3.935 4.320 0.000 0.000 0.267 14 A C 2.348 179.921 177.584 -0.018 0.000 2.510 14 A CA 3.439 55.468 52.037 -0.014 0.000 0.865 14 A CB -1.206 17.787 19.000 -0.012 0.000 0.830 14 A HN 0.519 nan 8.150 nan 0.000 0.508 15 R N -0.575 119.914 120.500 -0.019 0.000 2.147 15 R HA -0.222 4.118 4.340 0.000 0.000 0.225 15 R C 2.477 178.755 176.300 -0.036 0.000 1.120 15 R CA 1.957 58.042 56.100 -0.026 0.000 0.891 15 R CB -0.595 29.692 30.300 -0.021 0.000 0.822 15 R HN 0.625 nan 8.270 nan 0.000 0.433 16 R N 0.681 121.163 120.500 -0.030 0.000 2.198 16 R HA -0.215 4.125 4.340 0.000 0.000 0.258 16 R C 0.929 177.202 176.300 -0.046 0.000 1.173 16 R CA 2.419 58.498 56.100 -0.034 0.000 0.991 16 R CB -0.548 29.742 30.300 -0.017 0.000 0.879 16 R HN 0.458 nan 8.270 nan 0.000 0.460 17 D N 0.431 120.810 120.400 -0.034 0.000 2.083 17 D HA -0.059 4.581 4.640 0.000 0.000 0.225 17 D C 1.933 178.205 176.300 -0.048 0.000 0.974 17 D CA 1.507 55.488 54.000 -0.031 0.000 0.906 17 D CB -1.100 39.688 40.800 -0.019 0.000 1.028 17 D HN 0.248 nan 8.370 nan 0.000 0.446 18 A N 0.864 123.662 122.820 -0.037 0.000 1.968 18 A HA -0.385 3.935 4.320 0.000 0.000 0.227 18 A C 2.116 179.668 177.584 -0.054 0.000 1.381 18 A CA 2.988 55.004 52.037 -0.035 0.000 0.697 18 A CB -0.933 18.049 19.000 -0.031 0.000 0.836 18 A HN 0.274 nan 8.150 nan 0.000 0.497 19 R N -1.201 119.238 120.500 -0.102 0.000 2.089 19 R HA -0.067 4.273 4.340 0.000 0.000 0.222 19 R C 2.409 178.456 176.300 -0.422 0.000 1.151 19 R CA 1.401 57.371 56.100 -0.217 0.000 0.908 19 R CB -0.355 29.818 30.300 -0.212 0.000 0.813 19 R HN 0.494 nan 8.270 nan 0.000 0.440 20 R N 0.449 120.706 120.500 -0.404 0.000 2.226 20 R HA -0.159 4.181 4.340 0.000 0.000 0.246 20 R C 2.274 178.540 176.300 -0.058 0.000 1.161 20 R CA 1.800 57.716 56.100 -0.307 0.000 0.997 20 R CB -0.142 30.149 30.300 -0.015 0.000 0.870 20 R HN 0.420 nan 8.270 nan 0.000 0.465 21 S N -0.517 115.150 115.700 -0.055 0.000 2.361 21 S HA -0.240 4.230 4.470 0.000 0.000 0.214 21 S C 1.788 176.456 174.600 0.114 0.000 1.034 21 S CA 1.242 59.461 58.200 0.032 0.000 1.025 21 S CB -0.937 62.270 63.200 0.012 0.000 0.996 21 S HN 0.506 nan 8.310 nan 0.000 0.422 22 H N 1.144 120.198 119.070 -0.028 0.000 2.466 22 H HA -0.189 4.367 4.556 -0.000 0.000 0.297 22 H C 2.034 177.415 175.328 0.089 0.000 1.113 22 H CA 1.679 57.736 56.048 0.014 0.000 1.273 22 H CB -0.167 29.595 29.762 -0.001 0.000 1.371 22 H HN 0.584 nan 8.280 nan 0.000 0.528 23 H N 0.181 119.277 119.070 0.043 0.000 2.650 23 H HA -0.070 4.486 4.556 -0.000 0.000 0.297 23 H C 1.111 176.437 175.328 -0.004 0.000 1.038 23 H CA 0.668 56.699 56.048 -0.027 0.000 1.103 23 H CB -0.154 29.602 29.762 -0.010 0.000 1.451 23 H HN 0.560 nan 8.280 nan 0.000 0.680 24 A N -0.320 122.612 122.820 0.185 0.000 2.556 24 A HA -0.151 4.169 4.320 0.000 0.000 0.682 24 A C -0.484 177.129 177.584 0.048 0.000 0.218 24 A CA 0.599 52.694 52.037 0.096 0.000 0.079 24 A CB -1.298 17.757 19.000 0.091 0.000 3.949 24 A HN 0.657 nan 8.150 nan 0.000 0.546 25 L N -0.038 121.203 121.223 0.030 0.000 2.464 25 L HA 0.917 5.257 4.340 0.000 0.000 0.266 25 L C 0.081 176.957 176.870 0.010 0.000 0.965 25 L CA 0.239 55.085 54.840 0.009 0.000 0.833 25 L CB 2.441 44.502 42.059 0.004 0.000 1.296 25 L HN 1.867 nan 8.230 nan 0.000 0.405 26 T N 0.307 114.863 114.554 0.004 0.000 2.922 26 T HA 0.827 5.177 4.350 0.000 0.000 0.281 26 T C -2.252 172.450 174.700 0.003 0.000 1.005 26 T CA -1.103 61.001 62.100 0.005 0.000 0.982 26 T CB 1.275 70.146 68.868 0.005 0.000 1.158 26 T HN 0.762 nan 8.240 nan 0.000 0.566 27 P HA 0.577 nan 4.420 nan 0.000 0.290 27 P C -2.781 174.521 177.300 0.004 0.000 1.302 27 P CA -1.589 61.513 63.100 0.004 0.000 0.893 27 P CB 0.239 31.942 31.700 0.006 0.000 1.272 28 P HA 0.159 nan 4.420 nan 0.000 0.287 28 P C -0.464 176.841 177.300 0.007 0.000 1.294 28 P CA -0.038 63.065 63.100 0.006 0.000 0.776 28 P CB 0.230 31.936 31.700 0.009 0.000 0.889 29 T N 4.693 119.250 114.554 0.005 0.000 2.829 29 T HA 0.275 4.625 4.350 0.000 0.000 0.293 29 T C 0.363 175.069 174.700 0.010 0.000 0.970 29 T CA 0.388 62.490 62.100 0.004 0.000 1.168 29 T CB -0.236 68.631 68.868 -0.003 0.000 0.911 29 T HN 0.298 nan 8.240 nan 0.000 0.535 30 L N 3.249 124.480 121.223 0.013 0.000 2.469 30 L HA 0.843 5.183 4.340 0.000 0.000 0.256 30 L C -0.320 176.563 176.870 0.022 0.000 1.006 30 L CA -1.301 53.551 54.840 0.021 0.000 0.832 30 L CB 2.113 44.186 42.059 0.022 0.000 1.421 30 L HN 0.466 nan 8.230 nan 0.000 0.410 31 V N -1.671 118.261 119.914 0.032 0.000 3.167 31 V HA 0.743 4.863 4.120 0.000 0.000 0.310 31 V C -2.764 173.355 176.094 0.041 0.000 1.207 31 V CA -2.185 60.135 62.300 0.033 0.000 1.059 31 V CB 2.037 33.880 31.823 0.033 0.000 1.079 31 V HN 0.600 nan 8.190 nan 0.000 0.446 32 P HA 0.085 nan 4.420 nan 0.000 0.269 32 P C 0.102 177.438 177.300 0.059 0.000 1.209 32 P CA 0.121 63.247 63.100 0.042 0.000 0.776 32 P CB 0.594 32.316 31.700 0.036 0.000 0.876 33 c N 5.141 123.774 118.600 0.056 0.000 2.596 33 c HA 0.038 4.608 4.570 0.000 0.000 0.414 33 c C -0.422 173.722 174.090 0.090 0.000 1.396 33 c CA -0.880 55.489 56.329 0.068 0.000 1.698 33 c CB -0.786 41.750 42.510 0.043 0.000 2.572 33 c HN 0.506 nan 8.230 nan 0.000 0.604 34 P HA -0.029 nan 4.420 nan 0.000 0.269 34 P C 0.174 177.566 177.300 0.154 0.000 1.376 34 P CA 1.232 64.439 63.100 0.179 0.000 0.775 34 P CB 0.137 32.057 31.700 0.368 0.000 1.345 35 E N -1.433 118.839 120.200 0.121 0.000 2.879 35 E HA -0.060 4.290 4.350 0.000 0.000 0.286 35 E C 0.618 177.258 176.600 0.066 0.000 1.111 35 E CA 0.043 56.522 56.400 0.132 0.000 2.053 35 E CB -0.329 29.496 29.700 0.207 0.000 2.152 35 E HN 0.194 nan 8.360 nan 0.000 1.073 36 c N 1.882 120.501 118.600 0.032 0.000 1.442 36 c HA 0.545 5.115 4.570 0.000 0.000 0.246 36 c C 1.521 175.621 174.090 0.016 0.000 3.054 36 c CA 0.056 56.391 56.329 0.011 0.000 1.811 36 c CB -0.642 41.858 42.510 -0.016 0.000 2.161 36 c HN 0.557 nan 8.230 nan 0.000 0.294 37 K N 1.580 121.984 120.400 0.006 0.000 2.617 37 K HA 0.310 4.630 4.320 0.000 0.000 0.324 37 K C 1.494 178.103 176.600 0.014 0.000 0.794 37 K CA 1.117 57.408 56.287 0.008 0.000 0.963 37 K CB -1.337 31.164 32.500 0.001 0.000 0.779 37 K HN 0.977 nan 8.250 nan 0.000 0.852 38 A N 0.186 123.013 122.820 0.011 0.000 2.909 38 A HA -0.095 4.225 4.320 0.000 0.000 1.021 38 A C 0.682 178.280 177.584 0.023 0.000 1.690 38 A CA 2.297 54.343 52.037 0.015 0.000 3.437 38 A CB -0.950 18.057 19.000 0.011 0.000 1.714 38 A HN 0.600 nan 8.150 nan 0.000 1.042 39 M N -2.530 117.085 119.600 0.025 0.000 2.752 39 M HA 0.905 5.385 4.480 0.000 0.000 0.285 39 M C -0.463 175.863 176.300 0.042 0.000 1.140 39 M CA -0.454 54.867 55.300 0.035 0.000 0.767 39 M CB 1.462 34.080 32.600 0.031 0.000 1.736 39 M HN 0.981 nan 8.290 nan 0.000 0.452 40 K N -0.669 119.763 120.400 0.054 0.000 2.735 40 K HA 0.510 4.830 4.320 0.000 0.000 0.295 40 K C -3.396 173.248 176.600 0.073 0.000 1.052 40 K CA -1.030 55.297 56.287 0.067 0.000 0.853 40 K CB 1.420 33.972 32.500 0.087 0.000 1.535 40 K HN 0.639 nan 8.250 nan 0.000 0.383 41 P HA 0.269 nan 4.420 nan 0.000 0.276 41 P C -2.279 175.079 177.300 0.096 0.000 1.244 41 P CA -1.293 61.852 63.100 0.074 0.000 0.801 41 P CB 0.133 31.881 31.700 0.079 0.000 1.006 42 P HA -0.164 nan 4.420 nan 0.000 0.226 42 P C 0.038 177.386 177.300 0.080 0.000 1.139 42 P CA 1.713 64.818 63.100 0.007 0.000 0.777 42 P CB -0.984 30.661 31.700 -0.092 0.000 0.757 43 H N -4.071 115.015 119.070 0.027 0.000 5.921 43 H HA 0.283 4.839 4.556 -0.000 0.000 0.862 43 H C -1.424 173.978 175.328 0.123 0.000 1.975 43 H CA -0.667 55.388 56.048 0.012 0.000 1.466 43 H CB -0.695 29.022 29.762 -0.074 0.000 4.359 43 H HN -0.066 nan 8.280 nan 0.000 0.677 44 T N 0.167 114.929 114.554 0.347 0.000 3.225 44 T HA 0.411 4.761 4.350 0.000 0.000 0.356 44 T C 0.432 175.265 174.700 0.222 0.000 1.460 44 T CA -0.342 61.899 62.100 0.234 0.000 1.126 44 T CB 1.292 70.246 68.868 0.144 0.000 1.321 44 T HN 0.800 nan 8.240 nan 0.000 0.478 45 V N 0.103 120.070 119.914 0.087 0.000 3.950 45 V HA 0.791 4.911 4.120 0.000 0.000 0.265 45 V C 0.810 176.890 176.094 -0.022 0.000 0.909 45 V CA 0.313 62.560 62.300 -0.087 0.000 0.910 45 V CB -0.718 31.033 31.823 -0.119 0.000 1.213 45 V HN 1.799 nan 8.190 nan 0.000 0.409 46 C N -5.151 114.121 119.300 -0.047 0.000 3.231 46 C HA 0.493 4.953 4.460 0.000 0.000 0.343 46 C C -2.431 172.536 174.990 -0.038 0.000 1.349 46 C CA -0.257 58.747 59.018 -0.023 0.000 1.209 46 C CB 0.652 28.386 27.740 -0.009 0.000 1.475 46 C HN 0.727 nan 8.230 nan 0.000 0.460 47 P HA 0.060 nan 4.420 nan 0.000 0.274 47 P C 0.073 177.348 177.300 -0.041 0.000 1.370 47 P CA 1.593 64.674 63.100 -0.032 0.000 0.760 47 P CB 0.117 31.805 31.700 -0.020 0.000 1.308 48 E N -0.780 119.388 120.200 -0.054 0.000 4.069 48 E HA 0.080 4.430 4.350 0.000 0.000 0.186 48 E C 0.135 176.675 176.600 -0.100 0.000 1.219 48 E CA -0.113 56.249 56.400 -0.065 0.000 0.751 48 E CB -0.688 28.986 29.700 -0.045 0.000 2.924 48 E HN 0.025 nan 8.360 nan 0.000 0.552 49 c N 3.103 121.649 118.600 -0.090 0.000 3.575 49 c HA 0.450 5.020 4.570 0.000 0.000 0.508 49 c C 1.461 175.470 174.090 -0.136 0.000 1.031 49 c CA -0.303 55.956 56.329 -0.117 0.000 1.060 49 c CB -2.111 40.377 42.510 -0.037 0.000 1.421 49 c HN 0.603 nan 8.230 nan 0.000 0.612 50 G N 0.978 109.672 108.800 -0.177 0.000 3.286 50 G HA2 0.245 4.205 3.960 0.000 0.000 0.213 50 G HA3 0.245 4.205 3.960 0.000 0.000 0.213 50 G C 0.109 174.938 174.900 -0.120 0.000 1.274 50 G CA 0.367 45.379 45.100 -0.147 0.000 1.218 50 G HN 0.975 nan 8.290 nan 0.000 0.504 51 Y N -3.863 116.195 120.300 -0.404 0.000 2.963 51 Y HA 0.485 5.035 4.550 0.000 0.000 0.322 51 Y C -0.410 174.977 175.900 -0.854 0.000 1.553 51 Y CA -1.502 56.259 58.100 -0.566 0.000 1.098 51 Y CB 0.844 39.171 38.460 -0.222 0.000 2.098 51 Y HN -0.060 nan 8.280 nan 0.000 0.413 52 Y N -0.492 119.582 120.300 -0.378 0.000 2.506 52 Y HA 0.651 5.201 4.550 0.000 0.000 0.290 52 Y C 0.089 175.427 175.900 -0.935 0.000 1.003 52 Y CA -0.244 57.525 58.100 -0.552 0.000 1.082 52 Y CB 1.567 39.906 38.460 -0.202 0.000 1.399 52 Y HN 0.776 nan 8.280 nan 0.000 0.586 53 A N 0.608 122.981 122.820 -0.744 0.000 2.601 53 A HA 0.574 4.894 4.320 0.000 0.000 0.292 53 A C 0.292 177.902 177.584 0.043 0.000 1.284 53 A CA -0.022 51.786 52.037 -0.382 0.000 0.893 53 A CB -0.373 18.547 19.000 -0.133 0.000 1.440 53 A HN 1.048 nan 8.150 nan 0.000 0.510 54 G N 1.486 110.605 108.800 0.531 0.000 2.858 54 G HA2 -0.064 3.896 3.960 0.000 0.000 0.272 54 G HA3 -0.064 3.896 3.960 0.000 0.000 0.272 54 G C 0.342 175.427 174.900 0.308 0.000 1.003 54 G CA 0.035 45.366 45.100 0.386 0.000 1.241 54 G HN 0.854 nan 8.290 nan 0.000 0.569 55 R N 1.827 122.408 120.500 0.135 0.000 2.097 55 R HA -0.043 4.297 4.340 0.000 0.000 0.236 55 R C 2.446 178.733 176.300 -0.021 0.000 1.135 55 R CA 2.023 58.095 56.100 -0.048 0.000 0.934 55 R CB -0.398 29.725 30.300 -0.294 0.000 0.846 55 R HN 1.279 nan 8.270 nan 0.000 0.431 56 K N -1.628 118.753 120.400 -0.031 0.000 3.363 56 K HA -0.210 4.110 4.320 0.000 0.000 0.313 56 K C -0.741 175.840 176.600 -0.031 0.000 1.259 56 K CA 1.317 57.593 56.287 -0.019 0.000 0.942 56 K CB -2.636 29.869 32.500 0.008 0.000 1.229 56 K HN 0.297 nan 8.250 nan 0.000 0.440 57 V N -3.146 116.736 119.914 -0.053 0.000 2.817 57 V HA 0.818 4.938 4.120 0.000 0.000 0.303 57 V C -0.812 175.240 176.094 -0.070 0.000 1.151 57 V CA -0.698 61.571 62.300 -0.051 0.000 0.929 57 V CB 1.982 33.782 31.823 -0.038 0.000 1.030 57 V HN 0.433 nan 8.190 nan 0.000 0.427 58 L N 2.529 123.718 121.223 -0.057 0.000 5.519 58 L HA 0.267 4.607 4.340 0.000 0.000 0.238 58 L C -0.837 176.004 176.870 -0.048 0.000 1.203 58 L CA 0.687 55.492 54.840 -0.058 0.000 0.939 58 L CB 0.078 42.087 42.059 -0.082 0.000 1.577 58 L HN 1.425 nan 8.230 nan 0.000 0.387 59 E N 1.480 121.659 120.200 -0.036 0.000 8.380 59 E HA -0.080 4.270 4.350 0.000 0.000 0.467 59 E C -1.940 174.644 176.600 -0.027 0.000 0.976 59 E CA 0.974 57.356 56.400 -0.030 0.000 1.699 59 E CB 0.186 29.867 29.700 -0.032 0.000 0.997 59 E HN 0.669 nan 8.360 nan 0.000 0.265 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 62.289 62.300 -0.019 0.000 1.235 60 V CB 0.000 31.813 31.823 -0.016 0.000 1.184 60 V HN 0.000 nan 8.190 nan 0.000 0.556