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 3ogi_1_C DATA FIRST_RESID 13 DATA SEQUENCE HGAXIRAQAG LLEAEHQAIV RDVLAAGDFW GGAGSVACQE FITQLGRNFQ DATA SEQUENCE VIYEQA 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 13 H HA 0.000 nan 4.556 nan 0.000 0.296 13 H C 0.000 175.335 175.328 0.011 0.000 0.993 13 H CA 0.000 56.054 56.048 0.009 0.000 1.023 13 H CB 0.000 29.767 29.762 0.009 0.000 1.292 14 G N 1.909 110.784 108.800 0.124 0.000 2.450 14 G HA2 -0.033 3.927 3.960 0.000 0.000 0.220 14 G HA3 -0.033 3.927 3.960 0.000 0.000 0.220 14 G C 0.975 175.901 174.900 0.043 0.000 1.130 14 G CA 0.937 46.079 45.100 0.071 0.000 0.760 14 G HN 0.449 nan 8.290 nan 0.000 0.557 18 R N 1.253 121.772 120.500 0.032 0.000 2.092 18 R HA 0.073 4.413 4.340 0.000 0.000 0.231 18 R C 2.131 178.433 176.300 0.003 0.000 1.119 18 R CA 1.544 57.654 56.100 0.016 0.000 0.970 18 R CB -0.267 30.038 30.300 0.007 0.000 0.864 18 R HN 0.425 nan 8.270 nan 0.000 0.440 19 A N 1.036 123.859 122.820 0.005 0.000 1.969 19 A HA -0.177 4.143 4.320 0.000 0.000 0.218 19 A C 1.995 179.586 177.584 0.012 0.000 1.169 19 A CA 1.022 53.059 52.037 -0.000 0.000 0.635 19 A CB -0.204 18.794 19.000 -0.004 0.000 0.810 19 A HN 0.298 nan 8.150 nan 0.000 0.445 20 Q N -0.519 119.298 119.800 0.030 0.000 2.046 20 Q HA -0.041 4.299 4.340 0.000 0.000 0.200 20 Q C 2.453 178.497 176.000 0.073 0.000 0.975 20 Q CA 1.355 57.190 55.803 0.053 0.000 0.836 20 Q CB -0.409 28.366 28.738 0.063 0.000 0.896 20 Q HN 0.653 nan 8.270 nan 0.000 0.428 21 A N 1.035 123.898 122.820 0.071 0.000 1.917 21 A HA -0.180 4.140 4.320 0.000 0.000 0.219 21 A C 2.274 179.831 177.584 -0.044 0.000 1.182 21 A CA 1.808 53.891 52.037 0.078 0.000 0.633 21 A CB -1.378 17.652 19.000 0.050 0.000 0.819 21 A HN 0.502 nan 8.150 nan 0.000 0.448 22 G N -0.236 108.528 108.800 -0.059 0.000 2.446 22 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 22 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 22 G C 1.533 176.409 174.900 -0.041 0.000 1.168 22 G CA 1.084 46.135 45.100 -0.083 0.000 0.771 22 G HN 0.454 nan 8.290 nan 0.000 0.551 23 L N -0.460 120.767 121.223 0.006 0.000 2.156 23 L HA 0.048 4.388 4.340 0.000 0.000 0.208 23 L C 2.677 179.591 176.870 0.072 0.000 1.095 23 L CA 0.151 55.009 54.840 0.030 0.000 0.770 23 L CB -0.355 41.727 42.059 0.038 0.000 0.914 23 L HN 0.184 nan 8.230 nan 0.000 0.439 24 L N 0.456 121.758 121.223 0.132 0.000 2.046 24 L HA -0.208 4.132 4.340 0.000 0.000 0.208 24 L C 2.518 179.510 176.870 0.204 0.000 1.077 24 L CA 1.767 56.766 54.840 0.264 0.000 0.747 24 L CB -0.426 41.889 42.059 0.427 0.000 0.896 24 L HN 0.189 nan 8.230 nan 0.000 0.432 25 E N -0.207 120.054 120.200 0.101 0.000 2.110 25 E HA -0.178 4.172 4.350 0.000 0.000 0.193 25 E C 2.084 178.639 176.600 -0.075 0.000 0.988 25 E CA 1.479 57.882 56.400 0.005 0.000 0.804 25 E CB -0.337 29.250 29.700 -0.189 0.000 0.745 25 E HN 0.502 nan 8.360 nan 0.000 0.458 26 A N 0.492 123.280 122.820 -0.053 0.000 1.933 26 A HA -0.202 4.118 4.320 0.000 0.000 0.218 26 A C 2.195 179.748 177.584 -0.050 0.000 1.175 26 A CA 1.924 53.925 52.037 -0.060 0.000 0.628 26 A CB -0.723 18.258 19.000 -0.031 0.000 0.814 26 A HN 0.354 nan 8.150 nan 0.000 0.444 27 E N -0.296 119.903 120.200 -0.003 0.000 2.072 27 E HA -0.225 4.125 4.350 0.000 0.000 0.191 27 E C 1.802 178.389 176.600 -0.020 0.000 0.985 27 E CA 1.737 58.158 56.400 0.036 0.000 0.801 27 E CB -0.699 29.076 29.700 0.126 0.000 0.750 27 E HN 0.800 nan 8.360 nan 0.000 0.452 28 H N -0.057 118.773 119.070 -0.400 0.000 2.289 28 H HA -0.191 4.365 4.556 0.000 0.000 0.294 28 H C 1.976 177.107 175.328 -0.328 0.000 1.095 28 H CA 1.954 57.514 56.048 -0.813 0.000 1.256 28 H CB 0.138 29.029 29.762 -1.451 0.000 1.359 28 H HN 0.283 nan 8.280 nan 0.000 0.487 29 Q N -0.005 119.564 119.800 -0.385 0.000 2.167 29 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 29 Q C 2.532 178.450 176.000 -0.137 0.000 0.970 29 Q CA 0.980 56.584 55.803 -0.332 0.000 0.855 29 Q CB 0.047 28.629 28.738 -0.260 0.000 0.911 29 Q HN 0.562 nan 8.270 nan 0.000 0.438 30 A N 0.681 123.460 122.820 -0.069 0.000 1.930 30 A HA -0.137 4.183 4.320 0.000 0.000 0.217 30 A C 1.993 179.603 177.584 0.043 0.000 1.175 30 A CA 0.930 52.964 52.037 -0.004 0.000 0.627 30 A CB -0.469 18.541 19.000 0.017 0.000 0.815 30 A HN 0.294 nan 8.150 nan 0.000 0.443 31 I N -0.442 120.174 120.570 0.076 0.000 2.226 31 I HA -0.203 3.967 4.170 0.000 0.000 0.245 31 I C 2.290 178.502 176.117 0.158 0.000 1.100 31 I CA 1.055 62.450 61.300 0.159 0.000 1.374 31 I CB -0.316 37.834 38.000 0.249 0.000 1.057 31 I HN 0.136 nan 8.210 nan 0.000 0.413 32 V N 0.762 120.739 119.914 0.105 0.000 2.407 32 V HA -0.242 3.878 4.120 0.000 0.000 0.248 32 V C 2.627 178.755 176.094 0.057 0.000 1.055 32 V CA 1.598 63.949 62.300 0.085 0.000 1.049 32 V CB -0.787 31.036 31.823 -0.001 0.000 0.662 32 V HN 0.364 nan 8.190 nan 0.000 0.455 33 R N 0.072 120.591 120.500 0.031 0.000 2.081 33 R HA -0.143 4.197 4.340 0.000 0.000 0.235 33 R C 1.976 178.313 176.300 0.062 0.000 1.131 33 R CA 1.585 57.703 56.100 0.031 0.000 0.960 33 R CB -0.745 29.564 30.300 0.015 0.000 0.856 33 R HN 0.531 nan 8.270 nan 0.000 0.436 34 D N 0.032 120.484 120.400 0.087 0.000 2.224 34 D HA -0.064 4.576 4.640 0.000 0.000 0.205 34 D C 1.952 178.342 176.300 0.149 0.000 0.965 34 D CA 0.553 54.620 54.000 0.112 0.000 0.852 34 D CB 0.112 40.984 40.800 0.120 0.000 0.947 34 D HN -0.033 nan 8.370 nan 0.000 0.494 35 V N 1.100 121.103 119.914 0.149 0.000 2.358 35 V HA -0.205 3.915 4.120 0.000 0.000 0.246 35 V C 2.624 178.802 176.094 0.140 0.000 1.047 35 V CA 1.086 63.475 62.300 0.149 0.000 1.035 35 V CB -0.384 31.492 31.823 0.089 0.000 0.658 35 V HN 0.185 nan 8.190 nan 0.000 0.452 36 L N 0.172 121.446 121.223 0.085 0.000 2.017 36 L HA -0.151 4.189 4.340 0.000 0.000 0.208 36 L C 2.773 179.686 176.870 0.071 0.000 1.073 36 L CA 1.660 56.537 54.840 0.062 0.000 0.745 36 L CB -0.913 41.166 42.059 0.033 0.000 0.894 36 L HN 0.346 nan 8.230 nan 0.000 0.432 37 A N 0.070 122.933 122.820 0.071 0.000 1.940 37 A HA -0.154 4.166 4.320 0.000 0.000 0.219 37 A C 2.234 179.845 177.584 0.046 0.000 1.176 37 A CA 1.851 53.919 52.037 0.052 0.000 0.631 37 A CB -0.617 18.420 19.000 0.061 0.000 0.814 37 A HN 0.421 nan 8.150 nan 0.000 0.446 38 A N -0.700 122.197 122.820 0.129 0.000 2.337 38 A HA 0.434 4.755 4.320 0.000 0.000 0.227 38 A C 1.989 179.632 177.584 0.099 0.000 1.259 38 A CA 0.968 53.090 52.037 0.142 0.000 0.870 38 A CB -1.052 18.169 19.000 0.369 0.000 0.927 38 A HN 0.713 nan 8.150 nan 0.000 0.497 39 G N 0.784 109.673 108.800 0.148 0.000 2.597 39 G HA2 -0.350 3.610 3.960 0.000 0.000 0.222 39 G HA3 -0.350 3.610 3.960 0.000 0.000 0.222 39 G C 0.977 175.961 174.900 0.140 0.000 1.135 39 G CA 1.373 46.616 45.100 0.239 0.000 0.759 39 G HN 0.501 nan 8.290 nan 0.000 0.595 40 D N 0.054 120.328 120.400 -0.210 0.000 2.310 40 D HA -0.015 4.625 4.640 0.000 0.000 0.212 40 D C 1.760 177.848 176.300 -0.352 0.000 0.965 40 D CA 0.371 54.189 54.000 -0.302 0.000 0.879 40 D CB -0.238 40.319 40.800 -0.405 0.000 0.921 40 D HN 0.398 nan 8.370 nan 0.000 0.510 41 F N -0.675 119.134 119.950 -0.234 0.000 2.710 41 F HA 0.099 4.626 4.527 0.000 0.000 0.298 41 F C 0.943 176.383 175.800 -0.601 0.000 1.137 41 F CA -0.264 57.455 58.000 -0.468 0.000 1.444 41 F CB -0.506 38.121 39.000 -0.623 0.000 1.111 41 F HN -0.040 nan 8.300 nan 0.000 0.580 42 W N -0.697 120.643 121.300 0.067 0.000 2.093 42 W HA 0.587 5.247 4.660 -0.000 0.000 0.626 42 W C 1.935 178.458 176.519 0.007 0.000 1.436 42 W CA -0.373 56.990 57.345 0.030 0.000 1.314 42 W CB -0.796 28.669 29.460 0.009 0.000 3.308 42 W HN -0.308 nan 8.180 nan 0.000 0.758 43 G N -0.200 108.769 108.800 0.283 0.000 3.124 43 G HA2 0.411 4.371 3.960 0.000 0.000 0.212 43 G HA3 0.411 4.371 3.960 0.000 0.000 0.212 43 G C 0.348 175.307 174.900 0.099 0.000 1.181 43 G CA 0.386 45.570 45.100 0.140 0.000 0.803 43 G HN 1.017 nan 8.290 nan 0.000 0.529 44 G N -2.134 106.742 108.800 0.127 0.000 2.617 44 G HA2 0.321 4.281 3.960 0.000 0.000 0.686 44 G HA3 0.321 4.281 3.960 0.000 0.000 0.686 44 G C 0.778 175.728 174.900 0.084 0.000 1.214 44 G CA -0.158 44.984 45.100 0.071 0.000 0.796 44 G HN 1.018 nan 8.290 nan 0.000 0.654 45 A N 0.041 122.895 122.820 0.057 0.000 2.032 45 A HA 0.250 4.570 4.320 0.000 0.000 0.221 45 A C 2.499 180.088 177.584 0.009 0.000 1.165 45 A CA 2.662 54.721 52.037 0.037 0.000 0.645 45 A CB -0.372 18.642 19.000 0.024 0.000 0.807 45 A HN 2.349 nan 8.150 nan 0.000 0.453 46 G N -0.491 108.317 108.800 0.013 0.000 3.189 46 G HA2 0.309 4.269 3.960 0.000 0.000 0.225 46 G HA3 0.309 4.269 3.960 0.000 0.000 0.225 46 G C 0.682 175.586 174.900 0.008 0.000 1.159 46 G CA 0.671 45.774 45.100 0.005 0.000 0.763 46 G HN 0.718 nan 8.290 nan 0.000 0.549 47 S N -0.551 115.160 115.700 0.018 0.000 2.585 47 S HA 0.198 4.668 4.470 0.000 0.000 0.273 47 S C 1.497 176.102 174.600 0.008 0.000 1.339 47 S CA -0.356 57.861 58.200 0.027 0.000 1.028 47 S CB 1.841 65.080 63.200 0.065 0.000 0.906 47 S HN -0.077 nan 8.310 nan 0.000 0.528 48 V N 2.653 122.577 119.914 0.016 0.000 2.380 48 V HA -0.246 3.874 4.120 0.000 0.000 0.251 48 V C 2.833 178.927 176.094 -0.001 0.000 1.063 48 V CA 2.554 64.860 62.300 0.009 0.000 1.055 48 V CB -1.679 30.155 31.823 0.020 0.000 0.657 48 V HN 1.031 nan 8.190 nan 0.000 0.455 49 A N -1.172 121.657 122.820 0.016 0.000 1.835 49 A HA -0.268 4.052 4.320 0.000 0.000 0.215 49 A C 2.380 179.865 177.584 -0.166 0.000 1.199 49 A CA 2.191 54.230 52.037 0.004 0.000 0.615 49 A CB -1.306 17.770 19.000 0.127 0.000 0.838 49 A HN 0.584 nan 8.150 nan 0.000 0.444 50 C N -0.687 118.451 119.300 -0.271 0.000 2.401 50 C HA -0.146 4.315 4.460 0.000 0.000 0.276 50 C C 2.924 177.770 174.990 -0.241 0.000 1.233 50 C CA 1.304 60.005 59.018 -0.528 0.000 1.753 50 C CB -1.256 26.269 27.740 -0.359 0.000 2.029 50 C HN 0.603 nan 8.230 nan 0.000 0.478 51 Q N 0.464 120.197 119.800 -0.112 0.000 2.172 51 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 51 Q C 1.941 177.924 176.000 -0.029 0.000 0.964 51 Q CA 1.205 56.979 55.803 -0.048 0.000 0.855 51 Q CB -0.442 28.280 28.738 -0.026 0.000 0.918 51 Q HN 0.721 nan 8.270 nan 0.000 0.444 52 E N 0.048 120.230 120.200 -0.030 0.000 2.051 52 E HA -0.169 4.181 4.350 0.000 0.000 0.192 52 E C 1.689 178.282 176.600 -0.012 0.000 0.991 52 E CA 0.843 57.233 56.400 -0.015 0.000 0.799 52 E CB -0.207 29.493 29.700 -0.001 0.000 0.748 52 E HN 0.215 nan 8.360 nan 0.000 0.449 53 F N 1.205 121.042 119.950 -0.188 0.000 2.120 53 F HA -0.241 4.286 4.527 -0.000 0.000 0.300 53 F C 1.984 177.718 175.800 -0.110 0.000 1.095 53 F CA 1.454 59.338 58.000 -0.193 0.000 1.249 53 F CB -0.038 38.721 39.000 -0.402 0.000 0.995 53 F HN -0.028 nan 8.300 nan 0.000 0.480 54 I N -0.930 119.680 120.570 0.067 0.000 2.252 54 I HA -0.297 3.873 4.170 0.000 0.000 0.245 54 I C 2.248 178.368 176.117 0.004 0.000 1.102 54 I CA 1.605 62.941 61.300 0.060 0.000 1.385 54 I CB -0.768 37.269 38.000 0.062 0.000 1.064 54 I HN 0.136 nan 8.210 nan 0.000 0.414 55 T N -0.054 114.488 114.554 -0.020 0.000 2.708 55 T HA -0.222 4.128 4.350 0.000 0.000 0.266 55 T C 1.920 176.580 174.700 -0.066 0.000 1.037 55 T CA 1.325 63.410 62.100 -0.025 0.000 1.146 55 T CB -0.173 68.683 68.868 -0.021 0.000 0.865 55 T HN 0.351 nan 8.240 nan 0.000 0.435 56 Q N -0.079 119.648 119.800 -0.122 0.000 2.084 56 Q HA -0.070 4.270 4.340 0.000 0.000 0.202 56 Q C 2.397 178.275 176.000 -0.203 0.000 0.978 56 Q CA 1.073 56.779 55.803 -0.162 0.000 0.844 56 Q CB -0.323 28.298 28.738 -0.194 0.000 0.898 56 Q HN 0.324 nan 8.270 nan 0.000 0.426 57 L N 0.245 121.305 121.223 -0.272 0.000 2.012 57 L HA -0.129 4.211 4.340 0.000 0.000 0.210 57 L C 2.136 178.959 176.870 -0.079 0.000 1.073 57 L CA 2.304 57.018 54.840 -0.210 0.000 0.748 57 L CB -0.988 40.958 42.059 -0.189 0.000 0.891 57 L HN 0.213 nan 8.230 nan 0.000 0.431 58 G N -1.060 107.715 108.800 -0.042 0.000 2.440 58 G HA2 -0.343 3.617 3.960 0.000 0.000 0.218 58 G HA3 -0.343 3.617 3.960 0.000 0.000 0.218 58 G C 1.779 176.644 174.900 -0.058 0.000 1.154 58 G CA 0.848 45.934 45.100 -0.023 0.000 0.767 58 G HN 0.444 nan 8.290 nan 0.000 0.552 59 R N 0.426 120.883 120.500 -0.072 0.000 2.096 59 R HA -0.063 4.277 4.340 0.000 0.000 0.235 59 R C 2.303 178.520 176.300 -0.139 0.000 1.127 59 R CA 1.494 57.544 56.100 -0.083 0.000 0.968 59 R CB -0.350 29.903 30.300 -0.078 0.000 0.861 59 R HN 0.313 nan 8.270 nan 0.000 0.440 60 N N -0.043 118.542 118.700 -0.192 0.000 2.080 60 N HA -0.151 4.589 4.740 0.000 0.000 0.189 60 N C 1.732 177.011 175.510 -0.385 0.000 1.036 60 N CA 1.390 54.270 53.050 -0.283 0.000 0.846 60 N CB -0.369 37.914 38.487 -0.340 0.000 1.015 60 N HN 0.135 nan 8.380 nan 0.000 0.423 61 F N 1.846 121.533 119.950 -0.438 0.000 2.120 61 F HA -0.214 4.313 4.527 0.000 0.000 0.300 61 F C 2.793 177.992 175.800 -1.002 0.000 1.095 61 F CA 1.317 58.930 58.000 -0.645 0.000 1.249 61 F CB -0.485 38.120 39.000 -0.659 0.000 0.995 61 F HN 0.072 nan 8.300 nan 0.000 0.480 62 Q N 0.357 119.923 119.800 -0.390 0.000 2.170 62 Q HA -0.124 4.216 4.340 0.000 0.000 0.203 62 Q C 2.088 177.931 176.000 -0.262 0.000 0.976 62 Q CA 1.481 57.119 55.803 -0.275 0.000 0.858 62 Q CB -0.513 28.204 28.738 -0.034 0.000 0.907 62 Q HN 0.273 nan 8.270 nan 0.000 0.433 63 V N 0.284 120.051 119.914 -0.245 0.000 2.407 63 V HA -0.243 3.877 4.120 0.000 0.000 0.248 63 V C 2.150 178.132 176.094 -0.187 0.000 1.055 63 V CA 1.685 63.883 62.300 -0.172 0.000 1.049 63 V CB -0.479 31.252 31.823 -0.153 0.000 0.662 63 V HN 0.411 nan 8.190 nan 0.000 0.455 64 I N -0.654 119.724 120.570 -0.320 0.000 2.286 64 I HA -0.238 3.932 4.170 0.000 0.000 0.248 64 I C 1.457 177.551 176.117 -0.037 0.000 1.115 64 I CA 1.343 62.510 61.300 -0.220 0.000 1.392 64 I CB -0.374 37.469 38.000 -0.262 0.000 1.065 64 I HN 0.334 nan 8.210 nan 0.000 0.418 65 Y N 2.256 122.583 120.300 0.046 0.000 2.687 65 Y HA -0.033 4.517 4.550 0.000 0.000 0.367 65 Y C 1.885 177.802 175.900 0.028 0.000 1.119 65 Y CA -0.545 57.583 58.100 0.046 0.000 1.459 65 Y CB -1.995 36.501 38.460 0.059 0.000 1.399 65 Y HN 0.433 nan 8.280 nan 0.000 0.481 66 E N -1.295 118.969 120.200 0.107 0.000 2.230 66 E HA -0.146 4.204 4.350 0.000 0.000 0.192 66 E C 1.532 178.171 176.600 0.065 0.000 0.987 66 E CA 0.413 56.851 56.400 0.063 0.000 0.841 66 E CB 0.039 29.749 29.700 0.017 0.000 0.783 66 E HN 0.265 nan 8.360 nan 0.000 0.481 67 Q N 0.979 120.825 119.800 0.076 0.000 2.016 67 Q HA 0.109 4.449 4.340 0.000 0.000 0.200 67 Q C 0.703 176.740 176.000 0.062 0.000 0.978 67 Q CA 1.590 57.429 55.803 0.061 0.000 0.833 67 Q CB 0.367 29.141 28.738 0.060 0.000 0.895 67 Q HN 0.378 nan 8.270 nan 0.000 0.427 68 A N 0.000 122.868 122.820 0.080 0.000 0.000 68 A HA 0.000 4.320 4.320 0.000 0.000 0.000 68 A CA 0.000 52.071 52.037 0.057 0.000 0.000 68 A CB 0.000 19.022 19.000 0.036 0.000 0.000 68 A HN 0.000 nan 8.150 nan 0.000 0.000