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_A 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 -0.048 0.000 1.274 1 A CA 0.000 52.014 52.037 -0.037 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 L N -0.241 120.916 121.223 -0.110 0.000 2.588 2 L HA 0.337 4.660 4.340 -0.028 0.000 0.194 2 L C -0.210 176.473 176.870 -0.313 0.000 1.070 2 L CA 1.037 55.811 54.840 -0.110 0.000 0.852 2 L CB 1.432 43.450 42.059 -0.068 0.000 1.199 2 L HN -0.278 7.878 8.230 -0.123 0.000 0.486 3 K N -3.468 116.712 120.400 -0.368 0.000 2.646 3 K HA 0.291 4.121 4.320 -0.816 0.000 0.206 3 K C -0.553 175.790 176.600 -0.429 0.000 1.069 3 K CA -0.323 55.664 56.287 -0.499 0.000 1.067 3 K CB 0.396 32.757 32.500 -0.231 0.000 0.807 3 K HN -0.304 7.804 8.250 -0.237 0.000 0.482 4 K N -2.392 117.754 120.400 -0.423 0.000 2.262 4 K HA -0.111 4.141 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 1.616 57.790 56.287 -0.189 0.000 0.979 4 K CB -0.726 31.709 32.500 -0.109 0.000 0.773 4 K HN -0.065 7.835 8.250 -0.475 0.065 0.474 5 H N -2.868 116.230 119.070 0.046 0.000 2.456 5 H HA -0.153 4.430 4.556 0.045 0.000 0.296 5 H C 1.638 177.048 175.328 0.137 0.000 1.079 5 H CA 2.421 58.509 56.048 0.067 0.000 1.322 5 H CB -0.935 28.860 29.762 0.055 0.000 1.388 5 H HN 0.245 8.050 8.280 -0.792 0.000 0.538 6 H N 0.689 119.887 119.070 0.213 0.000 2.387 6 H HA -0.219 4.475 4.556 0.230 0.000 0.299 6 H C 2.352 177.719 175.328 0.064 0.000 1.090 6 H CA 2.808 58.961 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 0.457 8.786 8.280 0.129 0.028 0.516 7 E N -1.709 118.569 120.200 0.131 0.000 2.204 7 E HA -0.331 4.036 4.350 0.029 0.000 0.195 7 E C 2.325 178.934 176.600 0.015 0.000 0.990 7 E CA 2.504 58.931 56.400 0.045 0.000 0.821 7 E CB -0.307 29.410 29.700 0.028 0.000 0.750 7 E HN -0.434 7.896 8.360 0.126 0.106 0.477 8 N N 0.024 118.748 118.700 0.041 0.000 2.092 8 N HA -0.209 4.536 4.740 0.007 0.000 0.189 8 N C 1.999 177.488 175.510 -0.035 0.000 1.040 8 N CA 2.620 55.681 53.050 0.017 0.000 0.845 8 N CB 0.037 38.553 38.487 0.048 0.000 1.017 8 N HN -0.446 7.829 8.380 0.089 0.158 0.426 9 E N 0.012 120.185 120.200 -0.045 0.000 2.265 9 E HA -0.283 4.011 4.350 -0.092 0.000 0.196 9 E C 2.492 178.698 176.600 -0.657 0.000 0.996 9 E CA 2.690 58.972 56.400 -0.196 0.000 0.832 9 E CB -0.064 29.620 29.700 -0.026 0.000 0.756 9 E HN -0.686 7.696 8.360 0.037 0.000 0.491 10 I N -0.504 119.879 120.570 -0.311 0.000 2.233 10 I HA -0.380 3.657 4.170 -0.222 0.000 0.243 10 I C 1.513 177.514 176.117 -0.192 0.000 1.093 10 I CA 3.887 65.050 61.300 -0.229 0.000 1.380 10 I CB 0.520 38.472 38.000 -0.080 0.000 1.067 10 I HN -0.276 7.711 8.210 -0.151 0.133 0.413 11 S N 0.418 116.047 115.700 -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 -0.052 0.000 1.022 11 S CA 3.713 61.878 58.200 -0.059 0.000 0.983 11 S CB -0.010 63.177 63.200 -0.021 0.000 0.803 11 S HN -0.361 7.891 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 -0.202 4.319 4.556 -0.058 0.000 0.301 12 H C 2.195 177.505 175.328 -0.031 0.000 1.074 12 H CA 3.241 59.215 56.048 -0.123 0.000 1.354 12 H CB 0.053 29.725 29.762 -0.150 0.000 1.397 12 H HN -0.444 7.757 8.280 -0.095 0.022 0.516 13 H N -1.017 117.707 119.070 -0.576 0.000 2.456 13 H HA -0.260 3.858 4.556 -0.730 0.000 0.296 13 H C 2.034 177.222 175.328 -0.234 0.000 1.079 13 H CA 1.938 57.679 56.048 -0.511 0.000 1.322 13 H CB -0.999 28.570 29.762 -0.321 0.000 1.388 13 H HN -0.370 7.385 8.280 -0.874 0.000 0.538 14 A N -0.201 122.587 122.820 -0.053 0.000 1.855 14 A HA -0.269 4.043 4.320 -0.014 0.000 0.215 14 A C 1.742 179.313 177.584 -0.020 0.000 1.191 14 A CA 3.086 55.108 52.037 -0.025 0.000 0.613 14 A CB -0.761 18.226 19.000 -0.022 0.000 0.829 14 A HN -0.274 7.689 8.150 -0.093 0.131 0.442 15 K N -3.543 116.848 120.400 -0.014 0.000 2.442 15 K HA -0.236 4.088 4.320 0.006 0.000 0.198 15 K C 2.568 179.175 176.600 0.012 0.000 1.042 15 K CA 2.851 59.142 56.287 0.007 0.000 0.958 15 K CB -0.417 32.100 32.500 0.027 0.000 0.766 15 K HN -0.562 7.676 8.250 -0.021 0.000 0.474 16 E N -0.419 119.773 120.200 -0.012 0.000 2.122 16 E HA -0.143 4.225 4.350 0.030 0.000 0.190 16 E C 2.214 178.807 176.600 -0.011 0.000 0.977 16 E CA 2.413 58.810 56.400 -0.005 0.000 0.820 16 E CB 0.030 29.699 29.700 -0.052 0.000 0.770 16 E HN -0.486 7.667 8.360 -0.047 0.178 0.462 17 I N 0.495 121.051 120.570 -0.023 0.000 2.500 17 I HA -0.227 3.931 4.170 -0.020 0.000 0.252 17 I C 1.592 177.705 176.117 -0.007 0.000 1.142 17 I CA 2.219 63.508 61.300 -0.018 0.000 1.451 17 I CB -0.150 37.836 38.000 -0.024 0.000 1.093 17 I HN -0.297 7.895 8.210 -0.030 0.000 0.430 18 E N -0.411 119.788 120.200 -0.003 0.000 2.122 18 E HA -0.228 4.123 4.350 0.001 0.000 0.190 18 E C 2.160 178.765 176.600 0.008 0.000 0.977 18 E CA 3.153 59.554 56.400 0.002 0.000 0.820 18 E CB 0.044 29.745 29.700 0.002 0.000 0.770 18 E HN -0.318 8.039 8.360 -0.005 0.000 0.462 19 R N -0.473 120.035 120.500 0.012 0.000 2.148 19 R HA -0.173 4.178 4.340 0.018 0.000 0.223 19 R C 2.514 178.827 176.300 0.022 0.000 1.088 19 R CA 2.660 58.771 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 -0.457 7.712 8.270 0.011 0.107 0.451 20 L N -1.267 119.966 121.223 0.017 0.000 2.072 20 L HA -0.207 4.147 4.340 0.025 0.000 0.205 20 L C 1.891 178.771 176.870 0.017 0.000 1.079 20 L CA 2.725 57.575 54.840 0.017 0.000 0.752 20 L CB -0.073 41.991 42.059 0.007 0.000 0.906 20 L HN -0.228 7.891 8.230 0.012 0.118 0.436 21 Q N -1.064 118.743 119.800 0.011 0.000 2.084 21 Q HA -0.383 3.963 4.340 0.010 0.000 0.202 21 Q C 2.145 178.156 176.000 0.019 0.000 0.978 21 Q CA 3.630 59.440 55.803 0.011 0.000 0.844 21 Q CB -0.336 28.405 28.738 0.006 0.000 0.898 21 Q HN -0.488 7.786 8.270 0.008 0.000 0.426 22 K N -1.019 119.393 120.400 0.019 0.000 2.097 22 K HA -0.327 4.004 4.320 0.018 0.000 0.206 22 K C 2.085 178.704 176.600 0.032 0.000 1.049 22 K CA 3.340 59.640 56.287 0.021 0.000 0.933 22 K CB -0.190 32.320 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 -1.020 119.205 120.200 0.042 0.000 2.110 23 E HA -0.281 4.107 4.350 0.063 0.000 0.193 23 E C 2.377 179.040 176.600 0.105 0.000 0.988 23 E CA 3.037 59.479 56.400 0.070 0.000 0.804 23 E CB -0.093 29.651 29.700 0.073 0.000 0.745 23 E HN -0.710 7.578 8.360 0.035 0.094 0.458 24 I N -2.291 118.323 120.570 0.072 0.000 2.226 24 I HA -0.415 3.812 4.170 0.094 0.000 0.245 24 I C 1.537 177.703 176.117 0.082 0.000 1.100 24 I CA 3.333 64.677 61.300 0.073 0.000 1.374 24 I CB -0.290 37.727 38.000 0.030 0.000 1.057 24 I HN -0.445 7.710 8.210 0.049 0.084 0.413 25 E N 0.288 120.520 120.200 0.053 0.000 2.085 25 E HA -0.469 3.903 4.350 0.036 0.000 0.194 25 E C 2.184 178.808 176.600 0.040 0.000 0.994 25 E CA 3.663 60.087 56.400 0.039 0.000 0.801 25 E CB -0.208 29.506 29.700 0.023 0.000 0.743 25 E HN -0.558 7.828 8.360 0.043 0.000 0.453 26 R N -1.388 119.133 120.500 0.036 0.000 2.083 26 R HA -0.359 3.973 4.340 -0.014 0.000 0.237 26 R C 2.397 178.685 176.300 -0.021 0.000 1.137 26 R CA 3.250 59.346 56.100 -0.005 0.000 0.951 26 R CB -0.395 29.888 30.300 -0.028 0.000 0.851 26 R HN -0.678 7.617 8.270 0.043 0.000 0.434 27 H N -1.261 117.809 119.070 0.001 0.000 2.489 27 H HA -0.073 4.483 4.556 0.001 0.000 0.293 27 H C 2.293 177.622 175.328 0.001 0.000 1.066 27 H CA 3.353 59.402 56.048 0.001 0.000 1.305 27 H CB 0.004 29.766 29.762 0.001 0.000 1.386 27 H HN -0.582 7.804 8.280 0.176 0.000 0.551 28 K N -0.521 119.945 120.400 0.109 0.000 2.228 28 K HA -0.212 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 2.508 58.833 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 -0.286 7.863 8.250 0.106 0.164 0.458 29 Q N -0.729 119.082 119.800 0.019 0.000 2.137 29 Q HA -0.193 4.151 4.340 0.006 0.000 0.198 29 Q C 2.382 178.380 176.000 -0.004 0.000 0.960 29 Q CA 3.190 58.995 55.803 0.002 0.000 0.847 29 Q CB 0.159 28.893 28.738 -0.008 0.000 0.915 29 Q HN -0.271 7.862 8.270 0.020 0.149 0.448 30 S N 0.344 116.036 115.700 -0.014 0.000 2.387 30 S HA -0.237 4.219 4.470 -0.023 0.000 0.226 30 S C 2.108 176.712 174.600 0.007 0.000 1.026 30 S CA 3.285 61.473 58.200 -0.020 0.000 0.972 30 S CB 0.144 63.307 63.200 -0.062 0.000 0.814 30 S HN -0.444 7.855 8.310 -0.019 0.000 0.477 31 I N 2.065 122.653 120.570 0.029 0.000 2.617 31 I HA -0.204 3.986 4.170 0.033 0.000 0.256 31 I C 0.842 176.972 176.117 0.021 0.000 1.167 31 I CA 0.999 62.320 61.300 0.035 0.000 1.469 31 I CB 0.124 38.156 38.000 0.053 0.000 1.098 31 I HN -0.452 7.781 8.210 0.039 0.000 0.436 32 K N -0.337 120.073 120.400 0.017 0.000 2.167 32 K HA -0.244 4.084 4.320 0.012 0.000 0.203 32 K C 2.020 178.624 176.600 0.007 0.000 1.052 32 K CA 2.553 58.847 56.287 0.012 0.000 0.956 32 K CB -0.266 32.240 32.500 0.011 0.000 0.735 32 K HN -0.520 7.631 8.250 0.019 0.110 0.451 33 K N -0.108 120.295 120.400 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 58.752 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 -1.730 119.495 121.223 0.004 0.000 2.240 34 L HA -0.222 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 2.627 57.470 54.840 0.005 0.000 0.793 34 L CB 0.079 42.142 42.059 0.008 0.000 0.927 34 L HN -0.312 7.921 8.230 0.006 0.000 0.446 35 K N -1.557 118.848 120.400 0.008 0.000 2.167 35 K HA -0.267 4.057 4.320 0.007 0.000 0.203 35 K C 1.899 178.502 176.600 0.005 0.000 1.052 35 K CA 2.852 59.143 56.287 0.007 0.000 0.956 35 K CB -0.190 32.316 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 -1.377 118.426 119.800 0.004 0.000 2.187 36 Q HA -0.170 4.172 4.340 0.003 0.000 0.199 36 Q C 2.139 178.141 176.000 0.002 0.000 0.957 36 Q CA 2.867 58.672 55.803 0.003 0.000 0.857 36 Q CB -0.016 28.724 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 -1.426 114.276 115.700 0.002 0.000 2.436 37 S HA -0.139 4.332 4.470 0.001 0.000 0.228 37 S C 1.648 176.250 174.600 0.002 0.000 1.014 37 S CA 2.336 60.537 58.200 0.001 0.000 0.950 37 S CB -0.196 63.005 63.200 0.001 0.000 0.784 37 S HN -0.544 7.767 8.310 0.003 0.000 0.504 38 E N -0.317 119.884 120.200 0.003 0.000 2.208 38 E HA -0.158 4.193 4.350 0.003 0.000 0.193 38 E C 0.810 177.411 176.600 0.002 0.000 0.988 38 E CA 2.040 58.441 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 7.614 8.360 0.003 0.127 0.478 39 D N -2.826 117.575 120.400 0.002 0.000 2.224 39 D HA -0.109 4.532 4.640 0.002 0.000 0.205 39 D C 0.013 176.314 176.300 0.002 0.000 0.965 39 D CA 1.991 55.992 54.000 0.002 0.000 0.852 39 D CB 0.475 41.276 40.800 0.002 0.000 0.947 39 D HN -0.312 7.928 8.370 0.003 0.131 0.494 40 D N -2.061 118.340 120.400 0.001 0.000 2.326 40 D HA 0.117 4.758 4.640 0.001 0.000 0.251 40 D C -2.086 174.214 176.300 0.001 0.000 1.023 40 D CA -0.794 53.206 54.000 0.001 0.000 0.966 40 D CB 2.306 43.107 40.800 0.001 0.000 1.156 40 D HN -0.654 7.582 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