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 3ohj_1_2 DATA FIRST_RESID 12 DATA SEQUENCE EARKLSPVEL EKLVREKKRE LMELRFQASI GQLSQNHKIR DLKRQIARLL DATA SEQUENCE T 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.600 176.600 -0.000 0.000 1.382 12 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 12 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 13 A N 2.632 125.452 122.820 0.000 0.000 2.259 13 A HA -0.062 4.258 4.320 -0.000 0.000 0.212 13 A C 2.101 179.685 177.584 0.001 0.000 1.178 13 A CA 1.183 53.220 52.037 0.001 0.000 0.734 13 A CB -0.978 18.023 19.000 0.001 0.000 0.774 13 A HN 0.293 nan 8.150 nan 0.000 0.481 14 R N 1.267 121.767 120.500 0.000 0.000 2.132 14 R HA -0.188 4.152 4.340 -0.000 0.000 0.233 14 R C 1.062 177.362 176.300 -0.000 0.000 1.125 14 R CA 2.067 58.167 56.100 0.000 0.000 0.914 14 R CB -0.461 29.839 30.300 -0.001 0.000 0.845 14 R HN 0.626 nan 8.270 nan 0.000 0.431 15 K N 1.229 121.629 120.400 -0.001 0.000 2.448 15 K HA 0.006 4.326 4.320 -0.000 0.000 0.278 15 K C 0.489 177.089 176.600 -0.000 0.000 1.009 15 K CA 0.689 56.975 56.287 -0.001 0.000 0.995 15 K CB 0.974 33.474 32.500 -0.002 0.000 0.917 15 K HN 0.339 nan 8.250 nan 0.000 0.481 16 L N 1.651 122.874 121.223 0.000 0.000 1.973 16 L HA -0.257 4.083 4.340 -0.000 0.000 0.493 16 L C 1.340 178.212 176.870 0.002 0.000 0.721 16 L CA 2.279 57.119 54.840 0.001 0.000 3.138 16 L CB -1.979 40.080 42.059 0.001 0.000 0.742 16 L HN 0.823 nan 8.230 nan 0.000 0.747 17 S N 0.143 115.844 115.700 0.002 0.000 2.402 17 S HA 0.066 4.536 4.470 -0.000 0.000 0.229 17 S C -0.736 173.866 174.600 0.003 0.000 1.021 17 S CA 1.549 59.751 58.200 0.003 0.000 0.974 17 S CB -0.554 62.648 63.200 0.004 0.000 0.800 17 S HN 0.603 nan 8.310 nan 0.000 0.484 18 P HA 0.012 nan 4.420 nan 0.000 0.215 18 P C 1.621 178.922 177.300 0.001 0.000 1.157 18 P CA 0.708 63.809 63.100 0.001 0.000 0.859 18 P CB -0.171 31.529 31.700 -0.001 0.000 0.786 19 V N 0.450 120.364 119.914 0.001 0.000 2.313 19 V HA -0.317 3.803 4.120 -0.000 0.000 0.253 19 V C 2.230 178.325 176.094 0.002 0.000 1.070 19 V CA 1.961 64.261 62.300 0.000 0.000 1.057 19 V CB -1.207 30.616 31.823 0.000 0.000 0.653 19 V HN 0.220 nan 8.190 nan 0.000 0.450 20 E N 0.006 120.208 120.200 0.003 0.000 1.999 20 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 20 E C 2.157 178.760 176.600 0.006 0.000 0.995 20 E CA 1.407 57.810 56.400 0.005 0.000 0.825 20 E CB -0.329 29.375 29.700 0.006 0.000 0.777 20 E HN 0.457 nan 8.360 nan 0.000 0.459 21 L N 1.103 122.330 121.223 0.007 0.000 2.263 21 L HA -0.215 4.125 4.340 -0.000 0.000 0.216 21 L C 2.370 179.244 176.870 0.006 0.000 1.111 21 L CA 1.032 55.877 54.840 0.010 0.000 0.773 21 L CB -0.293 41.772 42.059 0.011 0.000 0.906 21 L HN 0.124 nan 8.230 nan 0.000 0.439 22 E N 0.313 120.515 120.200 0.003 0.000 2.047 22 E HA -0.251 4.099 4.350 -0.000 0.000 0.191 22 E C 2.196 178.795 176.600 -0.002 0.000 0.987 22 E CA 1.209 57.608 56.400 -0.001 0.000 0.799 22 E CB 0.021 29.720 29.700 -0.002 0.000 0.752 22 E HN 0.307 nan 8.360 nan 0.000 0.449 23 K N -0.113 120.287 120.400 0.000 0.000 2.032 23 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 23 K C 2.017 178.618 176.600 0.002 0.000 1.048 23 K CA 1.179 57.466 56.287 0.001 0.000 0.927 23 K CB -0.245 32.257 32.500 0.003 0.000 0.712 23 K HN 0.083 nan 8.250 nan 0.000 0.441 24 L N 0.856 122.084 121.223 0.007 0.000 1.971 24 L HA -0.194 4.146 4.340 -0.000 0.000 0.215 24 L C 2.290 179.163 176.870 0.005 0.000 1.072 24 L CA 1.544 56.392 54.840 0.014 0.000 0.758 24 L CB -0.920 41.152 42.059 0.021 0.000 0.889 24 L HN 0.163 nan 8.230 nan 0.000 0.433 25 V N -0.514 119.398 119.914 -0.003 0.000 2.287 25 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 25 V C 2.196 178.267 176.094 -0.038 0.000 1.053 25 V CA 1.613 63.899 62.300 -0.022 0.000 1.027 25 V CB -0.352 31.461 31.823 -0.017 0.000 0.646 25 V HN 0.462 nan 8.190 nan 0.000 0.447 26 R N -0.265 120.220 120.500 -0.025 0.000 2.535 26 R HA 0.113 4.453 4.340 -0.000 0.000 0.233 26 R C 1.360 177.643 176.300 -0.028 0.000 1.202 26 R CA 0.833 56.917 56.100 -0.028 0.000 1.205 26 R CB -0.366 29.924 30.300 -0.018 0.000 1.153 26 R HN 0.764 nan 8.270 nan 0.000 0.512 27 E N -2.003 118.177 120.200 -0.033 0.000 2.662 27 E HA 0.011 4.361 4.350 -0.000 0.000 0.205 27 E C 0.936 177.519 176.600 -0.029 0.000 1.003 27 E CA -0.050 56.338 56.400 -0.019 0.000 1.685 27 E CB 0.144 29.845 29.700 0.001 0.000 2.386 27 E HN -0.063 nan 8.360 nan 0.000 1.092 28 K N 1.571 121.939 120.400 -0.053 0.000 2.211 28 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 28 K C 1.812 178.243 176.600 -0.283 0.000 1.047 28 K CA 1.166 57.361 56.287 -0.152 0.000 0.935 28 K CB 0.118 32.511 32.500 -0.178 0.000 0.728 28 K HN -0.019 nan 8.250 nan 0.000 0.452 29 K N -0.016 120.279 120.400 -0.174 0.000 2.001 29 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 29 K C 1.942 178.468 176.600 -0.124 0.000 1.048 29 K CA 1.351 57.541 56.287 -0.162 0.000 0.932 29 K CB 0.011 32.453 32.500 -0.096 0.000 0.715 29 K HN 0.083 nan 8.250 nan 0.000 0.437 30 R N 1.062 121.520 120.500 -0.071 0.000 2.096 30 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 30 R C 1.968 178.258 176.300 -0.017 0.000 1.127 30 R CA 1.329 57.408 56.100 -0.035 0.000 0.968 30 R CB -0.748 29.543 30.300 -0.015 0.000 0.861 30 R HN 0.268 nan 8.270 nan 0.000 0.440 31 E N 0.950 121.143 120.200 -0.011 0.000 2.086 31 E HA -0.184 4.166 4.350 -0.000 0.000 0.200 31 E C 1.589 178.236 176.600 0.078 0.000 1.012 31 E CA 1.067 57.514 56.400 0.077 0.000 0.812 31 E CB -0.154 29.655 29.700 0.182 0.000 0.743 31 E HN 0.106 nan 8.360 nan 0.000 0.453 32 L N -0.500 120.672 121.223 -0.086 0.000 1.842 32 L HA -0.098 4.242 4.340 -0.000 0.000 0.229 32 L C 1.468 178.338 176.870 0.000 0.000 1.096 32 L CA 1.578 56.386 54.840 -0.053 0.000 0.859 32 L CB -1.153 40.795 42.059 -0.185 0.000 0.897 32 L HN 0.358 nan 8.230 nan 0.000 0.445 33 M N -0.458 119.126 119.600 -0.027 0.000 7.319 33 M HA -0.296 4.184 4.480 -0.000 0.000 0.338 33 M C 0.486 176.794 176.300 0.013 0.000 0.480 33 M CA 1.914 57.210 55.300 -0.008 0.000 1.311 33 M CB -1.983 30.613 32.600 -0.007 0.000 0.421 33 M HN 0.667 nan 8.290 nan 0.000 0.946 34 E N 4.171 124.382 120.200 0.019 0.000 2.614 34 E HA 0.087 4.437 4.350 -0.000 0.000 0.245 34 E C -0.138 176.488 176.600 0.043 0.000 1.039 34 E CA 0.172 56.588 56.400 0.026 0.000 0.948 34 E CB -0.822 28.892 29.700 0.023 0.000 0.937 34 E HN 0.763 nan 8.360 nan 0.000 0.498 35 L N 2.021 123.270 121.223 0.043 0.000 4.348 35 L HA -0.037 4.303 4.340 -0.000 0.000 0.323 35 L C 0.644 177.553 176.870 0.064 0.000 1.380 35 L CA 0.513 55.388 54.840 0.058 0.000 1.142 35 L CB -0.550 41.533 42.059 0.041 0.000 1.551 35 L HN 0.353 nan 8.230 nan 0.000 0.380 36 R N 2.492 123.051 120.500 0.098 0.000 2.615 36 R HA 0.242 4.582 4.340 -0.000 0.000 0.448 36 R C -1.116 175.275 176.300 0.151 0.000 1.009 36 R CA -0.257 55.896 56.100 0.089 0.000 1.111 36 R CB 0.573 30.917 30.300 0.073 0.000 1.461 36 R HN 0.622 nan 8.270 nan 0.000 0.587 37 F N 1.456 121.405 119.950 -0.001 0.000 2.809 37 F HA 0.277 4.804 4.527 0.000 0.000 0.369 37 F C 1.097 176.895 175.800 -0.003 0.000 1.225 37 F CA -0.386 57.612 58.000 -0.002 0.000 1.201 37 F CB 0.931 39.930 39.000 -0.001 0.000 1.527 37 F HN -0.113 nan 8.300 nan 0.000 0.565 38 Q N 2.722 122.345 119.800 -0.294 0.000 2.124 38 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 38 Q C 1.415 177.267 176.000 -0.247 0.000 0.977 38 Q CA 1.171 56.859 55.803 -0.191 0.000 0.850 38 Q CB -0.016 28.629 28.738 -0.155 0.000 0.901 38 Q HN 0.626 nan 8.270 nan 0.000 0.429 39 A N 1.960 124.445 122.820 -0.559 0.000 2.958 39 A HA 0.110 4.430 4.320 -0.000 0.000 0.247 39 A C 1.657 179.234 177.584 -0.012 0.000 1.679 39 A CA 0.370 52.194 52.037 -0.354 0.000 1.345 39 A CB -0.671 18.094 19.000 -0.393 0.000 1.013 39 A HN 0.400 nan 8.150 nan 0.000 0.641 40 S N 1.362 117.182 115.700 0.199 0.000 2.460 40 S HA -0.262 4.208 4.470 -0.000 0.000 0.241 40 S C 1.739 176.534 174.600 0.325 0.000 1.051 40 S CA 1.623 60.075 58.200 0.420 0.000 1.223 40 S CB -0.633 62.681 63.200 0.190 0.000 1.160 40 S HN 0.442 nan 8.310 nan 0.000 0.424 41 I N 2.582 123.240 120.570 0.146 0.000 2.062 41 I HA -0.051 4.119 4.170 -0.000 0.000 0.216 41 I C 2.846 179.034 176.117 0.118 0.000 1.036 41 I CA 1.696 63.047 61.300 0.085 0.000 1.339 41 I CB -2.477 35.536 38.000 0.022 0.000 1.093 41 I HN 0.645 nan 8.210 nan 0.000 0.389 42 G N 0.961 109.801 108.800 0.067 0.000 3.652 42 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.270 42 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.270 42 G C 1.178 176.143 174.900 0.109 0.000 0.886 42 G CA 1.352 46.486 45.100 0.057 0.000 0.746 42 G HN 0.612 nan 8.290 nan 0.000 1.316 43 Q N -0.583 119.332 119.800 0.192 0.000 2.234 43 Q HA -0.035 4.305 4.340 -0.000 0.000 0.206 43 Q C 2.667 178.773 176.000 0.177 0.000 0.980 43 Q CA 1.043 56.988 55.803 0.237 0.000 0.869 43 Q CB -0.271 28.695 28.738 0.379 0.000 0.912 43 Q HN 0.415 nan 8.270 nan 0.000 0.436 44 L N 0.256 121.571 121.223 0.153 0.000 2.023 44 L HA -0.010 4.330 4.340 -0.000 0.000 0.205 44 L C 2.063 178.939 176.870 0.011 0.000 1.073 44 L CA 1.492 56.329 54.840 -0.004 0.000 0.745 44 L CB -1.076 40.923 42.059 -0.100 0.000 0.900 44 L HN 0.036 nan 8.230 nan 0.000 0.435 45 S N -0.237 115.474 115.700 0.019 0.000 2.584 45 S HA -0.163 4.307 4.470 -0.000 0.000 0.240 45 S C 1.745 176.398 174.600 0.087 0.000 0.975 45 S CA 0.362 58.581 58.200 0.031 0.000 0.949 45 S CB -0.304 62.843 63.200 -0.089 0.000 0.761 45 S HN 0.443 nan 8.310 nan 0.000 0.536 46 Q N 3.079 122.920 119.800 0.069 0.000 2.082 46 Q HA -0.293 4.047 4.340 -0.000 0.000 0.211 46 Q C 1.628 177.673 176.000 0.075 0.000 1.002 46 Q CA 2.520 58.365 55.803 0.072 0.000 0.868 46 Q CB -0.955 27.819 28.738 0.061 0.000 0.931 46 Q HN 0.927 nan 8.270 nan 0.000 0.414 47 N N -0.872 117.865 118.700 0.062 0.000 2.322 47 N HA -0.245 4.495 4.740 -0.000 0.000 0.189 47 N C 1.721 177.274 175.510 0.072 0.000 1.012 47 N CA 1.211 54.292 53.050 0.051 0.000 0.880 47 N CB -0.665 37.842 38.487 0.034 0.000 0.967 47 N HN 0.336 nan 8.380 nan 0.000 0.439 48 H N 0.160 119.231 119.070 0.002 0.000 2.611 48 H HA 0.133 4.689 4.556 -0.000 0.000 0.283 48 H C 0.049 175.380 175.328 0.005 0.000 1.075 48 H CA 0.522 56.572 56.048 0.003 0.000 1.184 48 H CB 0.153 29.919 29.762 0.005 0.000 1.294 48 H HN 0.219 nan 8.280 nan 0.000 0.619 49 K N -0.656 119.770 120.400 0.043 0.000 2.501 49 K HA 0.098 4.418 4.320 -0.000 0.000 0.305 49 K C 0.143 176.750 176.600 0.012 0.000 2.273 49 K CA -0.075 56.222 56.287 0.016 0.000 1.183 49 K CB -0.159 32.377 32.500 0.061 0.000 3.258 49 K HN 0.134 nan 8.250 nan 0.000 0.834 50 I N 3.914 124.500 120.570 0.027 0.000 2.996 50 I HA -0.075 4.095 4.170 -0.000 0.000 0.310 50 I C 0.873 176.998 176.117 0.015 0.000 1.225 50 I CA 0.709 62.020 61.300 0.019 0.000 1.442 50 I CB -0.289 37.727 38.000 0.026 0.000 1.334 50 I HN 0.458 nan 8.210 nan 0.000 0.550 51 R N 3.860 124.363 120.500 0.005 0.000 3.078 51 R HA -0.157 4.183 4.340 -0.000 0.000 0.264 51 R C -0.669 175.627 176.300 -0.007 0.000 1.049 51 R CA 0.940 57.041 56.100 0.001 0.000 0.689 51 R CB -0.958 29.345 30.300 0.006 0.000 1.286 51 R HN 1.131 nan 8.270 nan 0.000 0.390 52 D N -0.611 119.781 120.400 -0.013 0.000 2.849 52 D HA -0.101 4.539 4.640 -0.000 0.000 0.057 52 D C -0.216 176.067 176.300 -0.029 0.000 1.540 52 D CA 0.432 54.416 54.000 -0.028 0.000 0.535 52 D CB -0.757 40.017 40.800 -0.045 0.000 3.266 52 D HN 0.200 nan 8.370 nan 0.000 0.199 53 L N 2.339 123.541 121.223 -0.034 0.000 2.578 53 L HA 0.193 4.533 4.340 -0.000 0.000 0.279 53 L C 0.186 177.049 176.870 -0.011 0.000 1.227 53 L CA 0.891 55.718 54.840 -0.022 0.000 0.900 53 L CB 0.104 42.151 42.059 -0.019 0.000 1.144 53 L HN 0.594 nan 8.230 nan 0.000 0.496 54 K N 2.216 122.611 120.400 -0.008 0.000 3.291 54 K HA -0.214 4.106 4.320 -0.000 0.000 0.290 54 K C 0.576 177.173 176.600 -0.005 0.000 1.235 54 K CA 1.320 57.604 56.287 -0.004 0.000 0.848 54 K CB -0.883 31.617 32.500 0.000 0.000 1.295 54 K HN 0.853 nan 8.250 nan 0.000 0.497 55 R N 0.377 120.871 120.500 -0.009 0.000 2.471 55 R HA 0.011 4.351 4.340 -0.000 0.000 0.326 55 R C -0.806 175.488 176.300 -0.011 0.000 0.875 55 R CA -0.154 55.941 56.100 -0.009 0.000 1.102 55 R CB 0.437 30.731 30.300 -0.010 0.000 1.749 55 R HN 0.167 nan 8.270 nan 0.000 0.487 56 Q N 1.824 121.616 119.800 -0.012 0.000 2.389 56 Q HA 0.153 4.493 4.340 -0.000 0.000 0.244 56 Q C -0.492 175.504 176.000 -0.008 0.000 1.056 56 Q CA -0.381 55.416 55.803 -0.011 0.000 0.908 56 Q CB 1.015 29.745 28.738 -0.013 0.000 1.273 56 Q HN 0.199 nan 8.270 nan 0.000 0.471 57 I N 2.137 122.703 120.570 -0.007 0.000 2.352 57 I HA 0.341 4.511 4.170 -0.000 0.000 0.290 57 I C -0.318 175.796 176.117 -0.005 0.000 1.036 57 I CA -0.698 60.599 61.300 -0.005 0.000 1.336 57 I CB 1.044 39.041 38.000 -0.004 0.000 1.407 57 I HN 0.660 nan 8.210 nan 0.000 0.497 58 A N 7.195 130.012 122.820 -0.005 0.000 2.513 58 A HA 0.137 4.457 4.320 -0.000 0.000 0.274 58 A C 0.498 178.080 177.584 -0.004 0.000 1.115 58 A CA -0.239 51.796 52.037 -0.004 0.000 0.792 58 A CB -0.566 18.431 19.000 -0.004 0.000 1.053 58 A HN 0.669 nan 8.150 nan 0.000 0.515 59 R N 2.500 122.998 120.500 -0.004 0.000 2.488 59 R HA 0.201 4.541 4.340 -0.000 0.000 0.306 59 R C -0.001 176.298 176.300 -0.003 0.000 1.271 59 R CA -0.318 55.781 56.100 -0.003 0.000 1.022 59 R CB -0.969 29.329 30.300 -0.003 0.000 1.054 59 R HN 0.697 nan 8.270 nan 0.000 0.500 60 L N 3.356 124.578 121.223 -0.002 0.000 2.503 60 L HA -0.042 4.298 4.340 -0.000 0.000 0.287 60 L C 0.649 177.518 176.870 -0.002 0.000 1.252 60 L CA 0.771 55.610 54.840 -0.002 0.000 0.835 60 L CB 0.148 42.206 42.059 -0.002 0.000 1.099 60 L HN 0.757 nan 8.230 nan 0.000 0.516 61 L N 1.252 122.474 121.223 -0.002 0.000 3.843 61 L HA -0.288 4.052 4.340 -0.000 0.000 0.411 61 L C 0.199 177.068 176.870 -0.002 0.000 1.205 61 L CA 0.686 55.525 54.840 -0.001 0.000 0.945 61 L CB -3.212 38.846 42.059 -0.001 0.000 1.929 61 L HN 1.068 nan 8.230 nan 0.000 0.934 62 T N 0.000 114.553 114.554 -0.002 0.000 3.816 62 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 62 T CA 0.000 nan 62.100 nan 0.000 1.349 62 T CB 0.000 nan 68.868 nan 0.000 0.612 62 T HN 0.000 nan 8.240 nan 0.000 0.658