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 1hf9_1_B DATA FIRST_RESID 1 DATA SEQUENCE ALKKHHENEI SHHAKEIERL QKEIERHKQS IKKLKQSEDD D 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 A HA 0.000 4.282 4.320 -0.063 0.000 0.244 1 A C 0.000 177.555 177.584 -0.049 0.000 1.274 1 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 L N -0.240 120.917 121.223 -0.110 0.000 2.588 2 L HA 0.337 4.660 4.340 -0.029 0.000 0.194 2 L C -0.207 176.475 176.870 -0.313 0.000 1.070 2 L CA 1.037 55.810 54.840 -0.110 0.000 0.852 2 L CB 1.432 43.450 42.059 -0.069 0.000 1.199 2 L HN -0.278 7.878 8.230 -0.124 0.000 0.486 3 K N -3.470 116.708 120.400 -0.369 0.000 2.646 3 K HA 0.291 4.121 4.320 -0.817 0.000 0.206 3 K C -0.547 175.795 176.600 -0.430 0.000 1.069 3 K CA -0.323 55.664 56.287 -0.500 0.000 1.067 3 K CB 0.398 32.759 32.500 -0.232 0.000 0.807 3 K HN -0.304 7.803 8.250 -0.238 0.000 0.482 4 K N -2.383 117.763 120.400 -0.424 0.000 2.262 4 K HA -0.113 4.139 4.320 -0.114 0.000 0.200 4 K C 1.354 177.888 176.600 -0.110 0.000 1.049 4 K CA 1.623 57.796 56.287 -0.189 0.000 0.979 4 K CB -0.729 31.706 32.500 -0.109 0.000 0.773 4 K HN -0.064 7.836 8.250 -0.475 0.065 0.474 5 H N -2.877 116.221 119.070 0.046 0.000 2.456 5 H HA -0.154 4.429 4.556 0.045 0.000 0.296 5 H C 1.641 177.051 175.328 0.137 0.000 1.079 5 H CA 2.422 58.510 56.048 0.067 0.000 1.322 5 H CB -0.936 28.859 29.762 0.055 0.000 1.388 5 H HN 0.247 8.051 8.280 -0.793 0.000 0.538 6 H N 0.691 119.889 119.070 0.213 0.000 2.387 6 H HA -0.219 4.474 4.556 0.229 0.000 0.299 6 H C 2.354 177.720 175.328 0.064 0.000 1.090 6 H CA 2.809 58.962 56.048 0.175 0.000 1.332 6 H CB -0.631 29.203 29.762 0.120 0.000 1.386 6 H HN 0.456 8.785 8.280 0.129 0.029 0.516 7 E N -1.717 118.561 120.200 0.131 0.000 2.204 7 E HA -0.330 4.037 4.350 0.029 0.000 0.195 7 E C 2.327 178.936 176.600 0.015 0.000 0.990 7 E CA 2.497 58.925 56.400 0.045 0.000 0.821 7 E CB -0.308 29.409 29.700 0.028 0.000 0.750 7 E HN -0.433 7.897 8.360 0.127 0.106 0.477 8 N N 0.028 118.753 118.700 0.041 0.000 2.092 8 N HA -0.207 4.537 4.740 0.007 0.000 0.189 8 N C 1.993 177.482 175.510 -0.035 0.000 1.040 8 N CA 2.617 55.678 53.050 0.018 0.000 0.845 8 N CB 0.041 38.557 38.487 0.048 0.000 1.017 8 N HN -0.447 7.828 8.380 0.089 0.159 0.426 9 E N 0.017 120.190 120.200 -0.045 0.000 2.265 9 E HA -0.283 4.012 4.350 -0.092 0.000 0.196 9 E C 2.491 178.697 176.600 -0.657 0.000 0.996 9 E CA 2.694 58.976 56.400 -0.196 0.000 0.832 9 E CB -0.062 29.622 29.700 -0.026 0.000 0.756 9 E HN -0.686 7.697 8.360 0.037 0.000 0.491 10 I N -0.524 119.858 120.570 -0.312 0.000 2.233 10 I HA -0.377 3.659 4.170 -0.223 0.000 0.243 10 I C 1.508 177.509 176.117 -0.192 0.000 1.093 10 I CA 3.875 65.038 61.300 -0.229 0.000 1.380 10 I CB 0.522 38.474 38.000 -0.080 0.000 1.067 10 I HN -0.274 7.713 8.210 -0.151 0.133 0.413 11 S N 0.437 116.066 115.700 -0.118 0.000 2.399 11 S HA -0.406 4.037 4.470 -0.046 0.000 0.231 11 S C 2.179 176.748 174.600 -0.051 0.000 1.022 11 S CA 3.714 61.879 58.200 -0.058 0.000 0.983 11 S CB -0.012 63.175 63.200 -0.021 0.000 0.803 11 S HN -0.359 7.893 8.310 -0.097 0.000 0.480 12 H N 3.813 122.775 119.070 -0.181 0.000 2.363 12 H HA -0.203 4.318 4.556 -0.058 0.000 0.301 12 H C 2.195 177.505 175.328 -0.030 0.000 1.074 12 H CA 3.240 59.215 56.048 -0.123 0.000 1.354 12 H CB 0.054 29.726 29.762 -0.150 0.000 1.397 12 H HN -0.445 7.757 8.280 -0.095 0.022 0.516 13 H N -1.018 117.707 119.070 -0.576 0.000 2.456 13 H HA -0.262 3.857 4.556 -0.730 0.000 0.296 13 H C 2.035 177.223 175.328 -0.234 0.000 1.079 13 H CA 1.939 57.681 56.048 -0.511 0.000 1.322 13 H CB -1.000 28.570 29.762 -0.321 0.000 1.388 13 H HN -0.372 7.383 8.280 -0.875 0.000 0.538 14 A N -0.212 122.577 122.820 -0.053 0.000 1.855 14 A HA -0.269 4.043 4.320 -0.014 0.000 0.215 14 A C 1.740 179.312 177.584 -0.020 0.000 1.191 14 A CA 3.085 55.107 52.037 -0.025 0.000 0.613 14 A CB -0.761 18.227 19.000 -0.022 0.000 0.829 14 A HN -0.271 7.692 8.150 -0.093 0.131 0.442 15 K N -3.556 116.836 120.400 -0.014 0.000 2.442 15 K HA -0.235 4.089 4.320 0.007 0.000 0.198 15 K C 2.566 179.173 176.600 0.012 0.000 1.042 15 K CA 2.846 59.137 56.287 0.008 0.000 0.958 15 K CB -0.417 32.099 32.500 0.027 0.000 0.766 15 K HN -0.564 7.674 8.250 -0.020 0.000 0.474 16 E N -0.425 119.767 120.200 -0.012 0.000 2.122 16 E HA -0.141 4.227 4.350 0.030 0.000 0.190 16 E C 2.212 178.806 176.600 -0.011 0.000 0.977 16 E CA 2.406 58.803 56.400 -0.005 0.000 0.820 16 E CB 0.033 29.703 29.700 -0.051 0.000 0.770 16 E HN -0.484 7.669 8.360 -0.047 0.179 0.462 17 I N 0.507 121.063 120.570 -0.022 0.000 2.500 17 I HA -0.223 3.935 4.170 -0.019 0.000 0.252 17 I C 1.587 177.700 176.117 -0.007 0.000 1.142 17 I CA 2.209 63.499 61.300 -0.018 0.000 1.451 17 I CB -0.146 37.840 38.000 -0.023 0.000 1.093 17 I HN -0.297 7.895 8.210 -0.030 0.000 0.430 18 E N -0.399 119.799 120.200 -0.003 0.000 2.122 18 E HA -0.225 4.126 4.350 0.001 0.000 0.190 18 E C 2.152 178.757 176.600 0.008 0.000 0.977 18 E CA 3.145 59.546 56.400 0.002 0.000 0.820 18 E CB 0.050 29.751 29.700 0.002 0.000 0.770 18 E HN -0.317 8.040 8.360 -0.005 0.000 0.462 19 R N -0.453 120.054 120.500 0.012 0.000 2.148 19 R HA -0.174 4.177 4.340 0.018 0.000 0.223 19 R C 2.508 178.821 176.300 0.022 0.000 1.088 19 R CA 2.672 58.784 56.100 0.020 0.000 0.985 19 R CB -0.027 30.289 30.300 0.027 0.000 0.880 19 R HN -0.458 7.711 8.270 0.011 0.107 0.451 20 L N -1.259 119.974 121.223 0.017 0.000 2.072 20 L HA -0.218 4.137 4.340 0.025 0.000 0.205 20 L C 1.898 178.778 176.870 0.017 0.000 1.079 20 L CA 2.756 57.606 54.840 0.017 0.000 0.752 20 L CB -0.079 41.984 42.059 0.007 0.000 0.906 20 L HN -0.232 7.888 8.230 0.012 0.118 0.436 21 Q N -1.110 118.697 119.800 0.011 0.000 2.084 21 Q HA -0.388 3.958 4.340 0.010 0.000 0.202 21 Q C 2.150 178.162 176.000 0.019 0.000 0.978 21 Q CA 3.630 59.440 55.803 0.011 0.000 0.844 21 Q CB -0.341 28.401 28.738 0.006 0.000 0.898 21 Q HN -0.493 7.781 8.270 0.008 0.000 0.426 22 K N -1.059 119.352 120.400 0.019 0.000 2.097 22 K HA -0.327 4.004 4.320 0.018 0.000 0.206 22 K C 2.093 178.712 176.600 0.032 0.000 1.049 22 K CA 3.332 59.632 56.287 0.021 0.000 0.933 22 K CB -0.192 32.319 32.500 0.017 0.000 0.717 22 K HN -0.610 7.650 8.250 0.017 0.000 0.442 23 E N -1.019 119.206 120.200 0.042 0.000 2.110 23 E HA -0.278 4.110 4.350 0.063 0.000 0.193 23 E C 2.381 179.044 176.600 0.105 0.000 0.988 23 E CA 3.030 59.472 56.400 0.070 0.000 0.804 23 E CB -0.091 29.652 29.700 0.073 0.000 0.745 23 E HN -0.708 7.577 8.360 0.035 0.096 0.458 24 I N -2.261 118.353 120.570 0.072 0.000 2.226 24 I HA -0.412 3.815 4.170 0.094 0.000 0.245 24 I C 1.534 177.700 176.117 0.082 0.000 1.100 24 I CA 3.323 64.667 61.300 0.073 0.000 1.374 24 I CB -0.290 37.728 38.000 0.030 0.000 1.057 24 I HN -0.433 7.720 8.210 0.049 0.086 0.413 25 E N 0.295 120.527 120.200 0.053 0.000 2.085 25 E HA -0.467 3.905 4.350 0.036 0.000 0.194 25 E C 2.182 178.806 176.600 0.040 0.000 0.994 25 E CA 3.663 60.086 56.400 0.039 0.000 0.801 25 E CB -0.207 29.507 29.700 0.023 0.000 0.743 25 E HN -0.553 7.833 8.360 0.043 0.000 0.453 26 R N -1.384 119.138 120.500 0.036 0.000 2.083 26 R HA -0.358 3.973 4.340 -0.014 0.000 0.237 26 R C 2.394 178.681 176.300 -0.021 0.000 1.137 26 R CA 3.252 59.349 56.100 -0.005 0.000 0.951 26 R CB -0.394 29.889 30.300 -0.028 0.000 0.851 26 R HN -0.680 7.616 8.270 0.043 0.000 0.434 27 H N -1.258 117.812 119.070 0.001 0.000 2.489 27 H HA -0.073 4.484 4.556 0.001 0.000 0.293 27 H C 2.291 177.620 175.328 0.001 0.000 1.066 27 H CA 3.353 59.401 56.048 0.001 0.000 1.305 27 H CB 0.005 29.768 29.762 0.001 0.000 1.386 27 H HN -0.585 7.801 8.280 0.176 0.000 0.551 28 K N -0.522 119.944 120.400 0.109 0.000 2.228 28 K HA -0.213 4.148 4.320 0.067 0.000 0.202 28 K C 2.306 178.926 176.600 0.034 0.000 1.051 28 K CA 2.512 58.836 56.287 0.062 0.000 0.960 28 K CB -0.079 32.448 32.500 0.045 0.000 0.743 28 K HN -0.287 7.863 8.250 0.106 0.163 0.458 29 Q N -0.731 119.080 119.800 0.019 0.000 2.137 29 Q HA -0.193 4.151 4.340 0.006 0.000 0.198 29 Q C 2.380 178.377 176.000 -0.004 0.000 0.960 29 Q CA 3.190 58.994 55.803 0.003 0.000 0.847 29 Q CB 0.159 28.892 28.738 -0.007 0.000 0.915 29 Q HN -0.270 7.863 8.270 0.020 0.149 0.448 30 S N 0.346 116.037 115.700 -0.014 0.000 2.387 30 S HA -0.238 4.219 4.470 -0.023 0.000 0.226 30 S C 2.109 176.713 174.600 0.007 0.000 1.026 30 S CA 3.285 61.473 58.200 -0.020 0.000 0.972 30 S CB 0.143 63.306 63.200 -0.062 0.000 0.814 30 S HN -0.445 7.854 8.310 -0.019 0.000 0.477 31 I N 2.073 122.661 120.570 0.029 0.000 2.617 31 I HA -0.205 3.985 4.170 0.033 0.000 0.256 31 I C 0.845 176.975 176.117 0.021 0.000 1.167 31 I CA 1.009 62.330 61.300 0.035 0.000 1.469 31 I CB 0.122 38.154 38.000 0.053 0.000 1.098 31 I HN -0.451 7.782 8.210 0.039 0.000 0.436 32 K N -0.340 120.070 120.400 0.017 0.000 2.167 32 K HA -0.244 4.083 4.320 0.012 0.000 0.203 32 K C 2.023 178.627 176.600 0.007 0.000 1.052 32 K CA 2.551 58.845 56.287 0.012 0.000 0.956 32 K CB -0.267 32.239 32.500 0.011 0.000 0.735 32 K HN -0.521 7.630 8.250 0.019 0.110 0.451 33 K N -0.105 120.297 120.400 0.004 0.000 2.167 33 K HA -0.120 4.201 4.320 0.001 0.000 0.203 33 K C 2.102 178.703 176.600 0.002 0.000 1.052 33 K CA 2.464 58.751 56.287 0.001 0.000 0.956 33 K CB -0.245 32.253 32.500 -0.003 0.000 0.735 33 K HN -0.513 7.740 8.250 0.005 0.000 0.451 34 L N -1.732 119.494 121.223 0.004 0.000 2.240 34 L HA -0.221 4.120 4.340 0.003 0.000 0.211 34 L C 1.657 178.531 176.870 0.006 0.000 1.106 34 L CA 2.626 57.468 54.840 0.005 0.000 0.793 34 L CB 0.079 42.143 42.059 0.008 0.000 0.927 34 L HN -0.313 7.920 8.230 0.006 0.000 0.446 35 K N -1.564 118.840 120.400 0.008 0.000 2.167 35 K HA -0.266 4.059 4.320 0.007 0.000 0.203 35 K C 1.895 178.498 176.600 0.005 0.000 1.052 35 K CA 2.844 59.136 56.287 0.007 0.000 0.956 35 K CB -0.187 32.318 32.500 0.009 0.000 0.735 35 K HN -0.533 7.699 8.250 0.009 0.023 0.451 36 Q N -1.373 118.430 119.800 0.004 0.000 2.187 36 Q HA -0.170 4.172 4.340 0.003 0.000 0.199 36 Q C 2.137 178.139 176.000 0.002 0.000 0.957 36 Q CA 2.865 58.670 55.803 0.003 0.000 0.857 36 Q CB -0.014 28.726 28.738 0.003 0.000 0.929 36 Q HN -0.586 7.687 8.270 0.005 0.000 0.453 37 S N -1.425 114.277 115.700 0.002 0.000 2.436 37 S HA -0.138 4.332 4.470 0.001 0.000 0.228 37 S C 1.649 176.250 174.600 0.002 0.000 1.014 37 S CA 2.336 60.536 58.200 0.001 0.000 0.950 37 S CB -0.195 63.005 63.200 0.001 0.000 0.784 37 S HN -0.543 7.768 8.310 0.003 0.000 0.504 38 E N -0.319 119.883 120.200 0.003 0.000 2.208 38 E HA -0.158 4.194 4.350 0.003 0.000 0.193 38 E C 0.807 177.408 176.600 0.002 0.000 0.988 38 E CA 2.036 58.437 56.400 0.003 0.000 0.828 38 E CB 0.118 29.820 29.700 0.004 0.000 0.763 38 E HN -0.621 7.615 8.360 0.003 0.126 0.478 39 D N -2.827 117.574 120.400 0.002 0.000 2.224 39 D HA -0.108 4.533 4.640 0.002 0.000 0.205 39 D C 0.010 176.311 176.300 0.002 0.000 0.965 39 D CA 1.985 55.986 54.000 0.002 0.000 0.852 39 D CB 0.476 41.277 40.800 0.002 0.000 0.947 39 D HN -0.311 7.929 8.370 0.003 0.132 0.494 40 D N -2.052 118.349 120.400 0.001 0.000 2.326 40 D HA 0.118 4.758 4.640 0.001 0.000 0.251 40 D C -2.088 174.213 176.300 0.001 0.000 1.023 40 D CA -0.795 53.206 54.000 0.001 0.000 0.966 40 D CB 2.310 43.110 40.800 0.001 0.000 1.156 40 D HN -0.656 7.581 8.370 0.002 0.134 0.494 41 D N 0.000 120.400 120.400 0.001 0.000 6.856 41 D HA 0.000 4.640 4.640 0.001 0.000 0.175 41 D CA 0.000 54.000 54.000 0.001 0.000 0.868 41 D CB 0.000 40.800 40.800 0.001 0.000 0.688 41 D HN 0.000 8.370 8.370 0.001 0.000 0.683