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 1lt1_1_G DATA FIRST_RESID 1 DATA SEQUENCE DYLRELLKLE LQGIKQYREA LEYVKLPVLA KILEDEEKHI EWLETILG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.307 176.300 0.012 0.000 2.045 1 D CA 0.000 54.009 54.000 0.014 0.000 0.868 1 D CB 0.000 40.834 40.800 0.056 0.000 0.688 2 Y N 1.257 121.563 120.300 0.011 0.000 2.352 2 Y HA 0.174 4.725 4.550 0.002 0.000 0.292 2 Y C 1.767 177.676 175.900 0.015 0.000 1.136 2 Y CA 0.971 59.078 58.100 0.012 0.000 1.227 2 Y CB -0.638 37.828 38.460 0.009 0.000 0.991 2 Y HN -0.015 nan 8.280 nan 0.000 0.545 3 L N 0.271 121.029 121.223 -0.774 0.000 2.109 3 L HA -0.059 4.282 4.340 0.001 0.000 0.207 3 L C 2.708 179.457 176.870 -0.203 0.000 1.086 3 L CA 1.091 55.609 54.840 -0.537 0.000 0.760 3 L CB -0.423 41.295 42.059 -0.569 0.000 0.910 3 L HN 0.122 nan 8.230 nan 0.000 0.437 4 R N -0.241 120.167 120.500 -0.153 0.000 2.105 4 R HA -0.151 4.190 4.340 0.001 0.000 0.239 4 R C 2.157 178.441 176.300 -0.027 0.000 1.135 4 R CA 1.064 57.126 56.100 -0.064 0.000 0.967 4 R CB -0.171 30.103 30.300 -0.043 0.000 0.861 4 R HN 0.306 nan 8.270 nan 0.000 0.442 5 E N 0.706 120.900 120.200 -0.010 0.000 2.152 5 E HA -0.111 4.239 4.350 0.001 0.000 0.192 5 E C 2.101 178.718 176.600 0.028 0.000 0.983 5 E CA 0.847 57.261 56.400 0.023 0.000 0.818 5 E CB -0.048 29.683 29.700 0.052 0.000 0.758 5 E HN 0.360 nan 8.360 nan 0.000 0.467 6 L N 0.349 121.587 121.223 0.024 0.000 2.093 6 L HA -0.155 4.185 4.340 0.001 0.000 0.208 6 L C 2.526 179.413 176.870 0.027 0.000 1.085 6 L CA 0.509 55.370 54.840 0.034 0.000 0.755 6 L CB -0.424 41.659 42.059 0.039 0.000 0.904 6 L HN 0.137 nan 8.230 nan 0.000 0.435 7 L N 0.393 121.622 121.223 0.009 0.000 2.083 7 L HA -0.223 4.117 4.340 0.001 0.000 0.209 7 L C 2.557 179.440 176.870 0.022 0.000 1.083 7 L CA 1.794 56.645 54.840 0.018 0.000 0.752 7 L CB -0.604 41.458 42.059 0.005 0.000 0.899 7 L HN 0.148 nan 8.230 nan 0.000 0.433 8 K N -0.632 119.779 120.400 0.017 0.000 2.063 8 K HA -0.231 4.089 4.320 0.001 0.000 0.208 8 K C 2.177 178.795 176.600 0.030 0.000 1.048 8 K CA 1.934 58.233 56.287 0.021 0.000 0.928 8 K CB -0.390 32.121 32.500 0.018 0.000 0.713 8 K HN 0.392 nan 8.250 nan 0.000 0.442 9 L N 1.621 122.866 121.223 0.036 0.000 2.046 9 L HA -0.143 4.198 4.340 0.001 0.000 0.208 9 L C 1.981 178.885 176.870 0.056 0.000 1.077 9 L CA 1.818 56.685 54.840 0.045 0.000 0.747 9 L CB -0.399 41.690 42.059 0.049 0.000 0.896 9 L HN 0.176 nan 8.230 nan 0.000 0.432 10 E N 0.039 120.274 120.200 0.058 0.000 2.072 10 E HA -0.172 4.178 4.350 0.001 0.000 0.191 10 E C 2.303 178.936 176.600 0.054 0.000 0.985 10 E CA 1.685 58.127 56.400 0.069 0.000 0.801 10 E CB -0.388 29.355 29.700 0.072 0.000 0.750 10 E HN 0.580 nan 8.360 nan 0.000 0.452 11 L N 0.779 122.025 121.223 0.038 0.000 2.083 11 L HA -0.214 4.127 4.340 0.001 0.000 0.209 11 L C 2.628 179.519 176.870 0.035 0.000 1.083 11 L CA 1.164 56.022 54.840 0.030 0.000 0.752 11 L CB -0.425 41.646 42.059 0.020 0.000 0.899 11 L HN 0.107 nan 8.230 nan 0.000 0.433 12 Q N -0.144 119.679 119.800 0.038 0.000 2.050 12 Q HA -0.138 4.203 4.340 0.001 0.000 0.202 12 Q C 2.369 178.399 176.000 0.050 0.000 0.980 12 Q CA 1.551 57.376 55.803 0.037 0.000 0.840 12 Q CB -0.439 28.318 28.738 0.031 0.000 0.898 12 Q HN 0.595 nan 8.270 nan 0.000 0.424 13 G N 1.072 109.917 108.800 0.074 0.000 2.402 13 G HA2 -0.232 3.728 3.960 0.001 0.000 0.216 13 G HA3 -0.232 3.728 3.960 0.001 0.000 0.216 13 G C 1.417 176.426 174.900 0.181 0.000 1.162 13 G CA 0.336 45.505 45.100 0.115 0.000 0.777 13 G HN 0.298 nan 8.290 nan 0.000 0.539 14 I N 0.286 120.947 120.570 0.152 0.000 2.248 14 I HA -0.192 3.978 4.170 0.001 0.000 0.248 14 I C 2.737 178.929 176.117 0.125 0.000 1.107 14 I CA 1.600 62.989 61.300 0.150 0.000 1.373 14 I CB -0.082 37.947 38.000 0.048 0.000 1.055 14 I HN 0.162 nan 8.210 nan 0.000 0.418 15 K N 0.320 120.764 120.400 0.074 0.000 2.074 15 K HA -0.254 4.067 4.320 0.001 0.000 0.209 15 K C 2.027 178.653 176.600 0.044 0.000 1.048 15 K CA 1.680 57.996 56.287 0.048 0.000 0.926 15 K CB -0.036 32.482 32.500 0.030 0.000 0.713 15 K HN 0.484 nan 8.250 nan 0.000 0.444 16 Q N -0.778 119.036 119.800 0.024 0.000 2.119 16 Q HA -0.174 4.166 4.340 0.001 0.000 0.201 16 Q C 2.071 178.021 176.000 -0.083 0.000 0.972 16 Q CA 1.388 57.159 55.803 -0.053 0.000 0.847 16 Q CB -0.361 28.291 28.738 -0.144 0.000 0.903 16 Q HN 0.478 nan 8.270 nan 0.000 0.433 17 Y N 1.204 121.509 120.300 0.008 0.000 2.181 17 Y HA -0.135 4.415 4.550 -0.000 0.000 0.288 17 Y C 2.599 178.502 175.900 0.005 0.000 1.146 17 Y CA 1.197 59.300 58.100 0.004 0.000 1.164 17 Y CB -0.002 38.450 38.460 -0.012 0.000 0.982 17 Y HN 0.038 nan 8.280 nan 0.000 0.515 18 R N -0.153 120.437 120.500 0.149 0.000 2.115 18 R HA -0.177 4.164 4.340 0.001 0.000 0.230 18 R C 2.139 178.468 176.300 0.049 0.000 1.111 18 R CA 1.475 57.620 56.100 0.076 0.000 0.976 18 R CB -0.232 30.093 30.300 0.041 0.000 0.870 18 R HN 0.415 nan 8.270 nan 0.000 0.445 19 E N 0.746 120.978 120.200 0.054 0.000 2.051 19 E HA -0.198 4.152 4.350 0.001 0.000 0.192 19 E C 1.926 178.610 176.600 0.141 0.000 0.991 19 E CA 1.258 57.704 56.400 0.076 0.000 0.799 19 E CB -0.036 29.715 29.700 0.084 0.000 0.748 19 E HN 0.366 nan 8.360 nan 0.000 0.449 20 A N 0.767 123.652 122.820 0.108 0.000 1.940 20 A HA -0.145 4.176 4.320 0.001 0.000 0.219 20 A C 2.107 179.781 177.584 0.149 0.000 1.176 20 A CA 1.155 53.274 52.037 0.137 0.000 0.631 20 A CB -0.595 18.437 19.000 0.052 0.000 0.814 20 A HN 0.330 nan 8.150 nan 0.000 0.446 21 L N -0.489 120.791 121.223 0.095 0.000 2.552 21 L HA -0.070 4.271 4.340 0.001 0.000 0.227 21 L C 2.056 178.919 176.870 -0.012 0.000 1.146 21 L CA 0.505 55.378 54.840 0.055 0.000 0.858 21 L CB -0.350 41.739 42.059 0.050 0.000 0.969 21 L HN 0.464 nan 8.230 nan 0.000 0.451 22 E N -0.788 119.363 120.200 -0.081 0.000 2.274 22 E HA -0.162 4.189 4.350 0.001 0.000 0.194 22 E C 1.326 177.722 176.600 -0.339 0.000 0.996 22 E CA 1.164 57.397 56.400 -0.278 0.000 0.840 22 E CB 0.129 29.514 29.700 -0.525 0.000 0.772 22 E HN 0.576 nan 8.360 nan 0.000 0.491 23 Y N -0.777 119.524 120.300 0.002 0.000 2.581 23 Y HA 0.090 4.641 4.550 0.000 0.000 0.271 23 Y C 0.917 176.818 175.900 0.002 0.000 1.100 23 Y CA -0.453 57.647 58.100 -0.000 0.000 1.281 23 Y CB 0.987 39.445 38.460 -0.004 0.000 1.237 23 Y HN -0.118 nan 8.280 nan 0.000 0.514 24 V N -1.705 118.301 119.914 0.153 0.000 3.155 24 V HA 0.575 4.695 4.120 0.001 0.000 0.313 24 V C -0.503 175.628 176.094 0.061 0.000 1.162 24 V CA -1.132 61.225 62.300 0.095 0.000 1.048 24 V CB 2.296 34.170 31.823 0.084 0.000 1.092 24 V HN 0.020 nan 8.190 nan 0.000 0.447 25 K N 1.144 121.571 120.400 0.045 0.000 3.209 25 K HA 0.484 4.805 4.320 0.001 0.000 0.202 25 K C -0.831 175.785 176.600 0.028 0.000 1.109 25 K CA -0.466 55.839 56.287 0.031 0.000 0.968 25 K CB 0.314 32.826 32.500 0.020 0.000 0.732 25 K HN 0.784 nan 8.250 nan 0.000 0.450 26 L N 2.129 123.374 121.223 0.036 0.000 2.513 26 L HA 0.069 4.409 4.340 0.001 0.000 0.272 26 L C -1.478 175.407 176.870 0.025 0.000 1.187 26 L CA -1.253 53.606 54.840 0.032 0.000 0.895 26 L CB 0.429 42.514 42.059 0.042 0.000 1.147 26 L HN 0.097 nan 8.230 nan 0.000 0.483 27 P HA -0.182 nan 4.420 nan 0.000 0.216 27 P C 1.685 178.987 177.300 0.004 0.000 1.150 27 P CA 0.757 63.861 63.100 0.006 0.000 0.837 27 P CB 0.275 31.977 31.700 0.004 0.000 0.786 28 V N -0.366 119.557 119.914 0.014 0.000 2.343 28 V HA -0.221 3.899 4.120 0.001 0.000 0.247 28 V C 2.169 178.272 176.094 0.015 0.000 1.051 28 V CA 1.715 64.024 62.300 0.015 0.000 1.036 28 V CB -1.043 30.798 31.823 0.030 0.000 0.654 28 V HN -0.015 nan 8.190 nan 0.000 0.451 29 L N 0.108 121.361 121.223 0.049 0.000 2.093 29 L HA -0.056 4.284 4.340 0.001 0.000 0.208 29 L C 2.805 179.677 176.870 0.003 0.000 1.085 29 L CA 1.432 56.320 54.840 0.080 0.000 0.755 29 L CB -0.962 41.188 42.059 0.152 0.000 0.904 29 L HN 0.434 nan 8.230 nan 0.000 0.435 30 A N 0.136 122.953 122.820 -0.005 0.000 1.933 30 A HA -0.233 4.088 4.320 0.001 0.000 0.218 30 A C 2.324 179.862 177.584 -0.076 0.000 1.175 30 A CA 1.788 53.804 52.037 -0.034 0.000 0.628 30 A CB -0.326 18.660 19.000 -0.023 0.000 0.814 30 A HN 0.167 nan 8.150 nan 0.000 0.444 31 K N 0.217 120.574 120.400 -0.071 0.000 2.103 31 K HA 0.088 4.408 4.320 0.001 0.000 0.204 31 K C 1.570 178.078 176.600 -0.153 0.000 1.052 31 K CA 1.200 57.432 56.287 -0.091 0.000 0.945 31 K CB -0.564 31.902 32.500 -0.058 0.000 0.722 31 K HN 0.525 nan 8.250 nan 0.000 0.443 32 I N 0.311 120.767 120.570 -0.189 0.000 2.226 32 I HA -0.258 3.912 4.170 0.001 0.000 0.245 32 I C 2.075 177.929 176.117 -0.438 0.000 1.100 32 I CA 0.695 61.796 61.300 -0.331 0.000 1.374 32 I CB -0.285 37.449 38.000 -0.444 0.000 1.057 32 I HN 0.118 nan 8.210 nan 0.000 0.413 33 L N 1.051 122.046 121.223 -0.379 0.000 2.042 33 L HA -0.255 4.085 4.340 0.001 0.000 0.210 33 L C 2.438 179.148 176.870 -0.268 0.000 1.076 33 L CA 1.975 56.630 54.840 -0.307 0.000 0.749 33 L CB -0.664 41.302 42.059 -0.155 0.000 0.893 33 L HN 0.264 nan 8.230 nan 0.000 0.432 34 E N -1.048 119.016 120.200 -0.226 0.000 2.153 34 E HA -0.235 4.115 4.350 0.001 0.000 0.194 34 E C 1.561 177.973 176.600 -0.314 0.000 0.988 34 E CA 1.313 57.583 56.400 -0.218 0.000 0.811 34 E CB 0.009 29.617 29.700 -0.154 0.000 0.746 34 E HN 0.571 nan 8.360 nan 0.000 0.466 35 D N 0.560 120.738 120.400 -0.370 0.000 2.103 35 D HA -0.146 4.494 4.640 0.001 0.000 0.199 35 D C 1.857 177.589 176.300 -0.948 0.000 0.978 35 D CA 0.825 54.487 54.000 -0.562 0.000 0.829 35 D CB -0.168 40.373 40.800 -0.432 0.000 0.981 35 D HN 0.211 nan 8.370 nan 0.000 0.464 36 E N 1.178 120.959 120.200 -0.697 0.000 2.085 36 E HA -0.194 4.157 4.350 0.001 0.000 0.194 36 E C 2.001 178.353 176.600 -0.414 0.000 0.994 36 E CA 0.775 56.839 56.400 -0.559 0.000 0.801 36 E CB -0.363 29.145 29.700 -0.320 0.000 0.743 36 E HN 0.526 nan 8.360 nan 0.000 0.453 37 E N 0.828 120.823 120.200 -0.342 0.000 2.097 37 E HA -0.215 4.135 4.350 0.001 0.000 0.196 37 E C 2.166 178.575 176.600 -0.318 0.000 1.000 37 E CA 1.321 57.568 56.400 -0.255 0.000 0.804 37 E CB -0.146 29.431 29.700 -0.204 0.000 0.740 37 E HN 0.176 nan 8.360 nan 0.000 0.454 38 K N 0.652 120.762 120.400 -0.483 0.000 2.057 38 K HA -0.189 4.132 4.320 0.001 0.000 0.206 38 K C 1.793 177.898 176.600 -0.825 0.000 1.050 38 K CA 1.525 57.391 56.287 -0.701 0.000 0.935 38 K CB -0.172 31.844 32.500 -0.808 0.000 0.715 38 K HN 0.330 nan 8.250 nan 0.000 0.439 39 H N 0.246 118.944 119.070 -0.619 0.000 2.352 39 H HA -0.104 4.454 4.556 0.003 0.000 0.299 39 H C 2.244 177.487 175.328 -0.142 0.000 1.097 39 H CA 1.490 57.333 56.048 -0.341 0.000 1.311 39 H CB -0.048 29.618 29.762 -0.160 0.000 1.377 39 H HN 0.163 nan 8.280 nan 0.000 0.504 40 I N 0.905 121.457 120.570 -0.029 0.000 2.226 40 I HA -0.227 3.943 4.170 0.001 0.000 0.245 40 I C 2.231 178.350 176.117 0.003 0.000 1.100 40 I CA 1.326 62.623 61.300 -0.004 0.000 1.374 40 I CB -0.156 37.824 38.000 -0.034 0.000 1.057 40 I HN 0.316 nan 8.210 nan 0.000 0.413 41 E N -0.067 120.097 120.200 -0.059 0.000 2.072 41 E HA -0.222 4.129 4.350 0.001 0.000 0.191 41 E C 2.070 178.770 176.600 0.167 0.000 0.985 41 E CA 1.265 57.670 56.400 0.008 0.000 0.801 41 E CB -0.117 29.557 29.700 -0.044 0.000 0.750 41 E HN 0.450 nan 8.360 nan 0.000 0.452 42 W N 0.836 122.154 121.300 0.030 0.000 2.338 42 W HA -0.118 4.541 4.660 -0.002 0.000 0.304 42 W C 2.012 178.536 176.519 0.007 0.000 1.212 42 W CA 0.703 58.062 57.345 0.023 0.000 1.264 42 W CB -1.011 28.473 29.460 0.040 0.000 1.142 42 W HN 0.132 nan 8.180 nan 0.000 0.512 43 L N -0.149 121.227 121.223 0.256 0.000 2.056 43 L HA -0.174 4.167 4.340 0.001 0.000 0.207 43 L C 2.281 179.194 176.870 0.071 0.000 1.078 43 L CA 1.404 56.317 54.840 0.122 0.000 0.749 43 L CB -0.910 41.197 42.059 0.081 0.000 0.901 43 L HN -0.020 nan 8.230 nan 0.000 0.433 44 E N -0.398 119.845 120.200 0.072 0.000 2.085 44 E HA -0.206 4.144 4.350 0.001 0.000 0.194 44 E C 2.098 178.727 176.600 0.048 0.000 0.994 44 E CA 1.802 58.229 56.400 0.045 0.000 0.801 44 E CB -0.196 29.526 29.700 0.038 0.000 0.743 44 E HN 0.433 nan 8.360 nan 0.000 0.453 45 T N 1.357 115.959 114.554 0.079 0.000 2.708 45 T HA -0.117 4.233 4.350 0.001 0.000 0.266 45 T C 1.942 176.664 174.700 0.036 0.000 1.037 45 T CA 0.812 62.951 62.100 0.065 0.000 1.146 45 T CB -0.129 68.798 68.868 0.098 0.000 0.865 45 T HN 0.122 nan 8.240 nan 0.000 0.435 46 I N 0.683 121.274 120.570 0.035 0.000 2.179 46 I HA -0.136 4.035 4.170 0.001 0.000 0.242 46 I C 2.243 178.355 176.117 -0.008 0.000 1.088 46 I CA 1.346 62.648 61.300 0.004 0.000 1.357 46 I CB -0.415 37.582 38.000 -0.005 0.000 1.051 46 I HN 0.232 nan 8.210 nan 0.000 0.409 47 L N 0.395 121.612 121.223 -0.009 0.000 2.141 47 L HA -0.051 4.289 4.340 0.001 0.000 0.209 47 L C 1.633 178.498 176.870 -0.009 0.000 1.094 47 L CA 0.620 55.448 54.840 -0.021 0.000 0.763 47 L CB -0.870 41.175 42.059 -0.024 0.000 0.908 47 L HN 0.235 nan 8.230 nan 0.000 0.437 48 G N 0.000 108.801 108.800 0.001 0.000 5.446 48 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 48 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 48 G CA 0.000 45.102 45.100 0.003 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925