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 3l33_1_G DATA FIRST_RESID 4 DATA SEQUENCE VcSEQAETGP cRAMISRWYF DVTEGKcAPF FYGGcGGNRN NFDTEEYcMA DATA SEQUENCE Vc 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.187 176.094 0.155 0.000 1.182 4 V CA 0.000 62.353 62.300 0.089 0.000 1.235 4 V CB 0.000 31.874 31.823 0.086 0.000 1.184 5 c N 1.674 120.357 118.600 0.139 0.000 3.038 5 c HA 0.430 5.000 4.570 -0.001 0.000 0.279 5 c C 2.408 176.657 174.090 0.265 0.000 1.276 5 c CA 0.909 57.349 56.329 0.185 0.000 1.697 5 c CB -0.186 42.322 42.510 -0.004 0.000 2.032 5 c HN 0.830 nan 8.230 nan 0.000 0.636 6 S N -0.504 115.303 115.700 0.179 0.000 2.512 6 S HA 0.123 4.592 4.470 -0.001 0.000 0.216 6 S C 0.104 174.775 174.600 0.118 0.000 1.006 6 S CA 0.096 58.393 58.200 0.162 0.000 0.915 6 S CB -0.025 63.240 63.200 0.108 0.000 0.824 6 S HN 0.533 nan 8.310 nan 0.000 0.497 7 E N 2.263 122.520 120.200 0.095 0.000 2.398 7 E HA 0.215 4.564 4.350 -0.001 0.000 0.263 7 E C -0.109 176.492 176.600 0.001 0.000 1.046 7 E CA 0.054 56.474 56.400 0.035 0.000 0.908 7 E CB 0.492 30.200 29.700 0.013 0.000 0.963 7 E HN 0.457 nan 8.360 nan 0.000 0.431 8 Q N 0.820 120.584 119.800 -0.061 0.000 2.421 8 Q HA 0.242 4.581 4.340 -0.001 0.000 0.255 8 Q C -0.589 175.207 176.000 -0.340 0.000 1.013 8 Q CA -0.271 55.432 55.803 -0.166 0.000 0.895 8 Q CB 0.785 29.437 28.738 -0.142 0.000 1.271 8 Q HN 0.592 nan 8.270 nan 0.000 0.460 9 A N 2.298 124.698 122.820 -0.700 0.000 2.451 9 A HA 0.107 4.427 4.320 -0.001 0.000 0.266 9 A C -0.312 176.890 177.584 -0.636 0.000 1.119 9 A CA 0.077 51.450 52.037 -1.106 0.000 0.786 9 A CB 0.071 17.860 19.000 -2.018 0.000 1.061 9 A HN 0.697 nan 8.150 nan 0.000 0.503 10 E N 1.811 121.765 120.200 -0.411 0.000 2.155 10 E HA 0.303 4.653 4.350 -0.001 0.000 0.264 10 E C 1.102 177.823 176.600 0.201 0.000 0.886 10 E CA 0.091 56.443 56.400 -0.080 0.000 0.752 10 E CB 1.058 30.735 29.700 -0.039 0.000 1.133 10 E HN 0.758 nan 8.360 nan 0.000 0.414 11 T N 1.259 115.960 114.554 0.245 0.000 3.023 11 T HA 0.252 4.602 4.350 -0.001 0.000 0.266 11 T C 1.038 175.889 174.700 0.252 0.000 1.093 11 T CA 0.460 62.788 62.100 0.381 0.000 1.129 11 T CB -0.109 68.906 68.868 0.246 0.000 0.899 11 T HN 0.703 nan 8.240 nan 0.000 0.491 12 G N 1.936 110.835 108.800 0.164 0.000 2.756 12 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.678 12 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.678 12 G C -1.997 172.912 174.900 0.015 0.000 1.349 12 G CA -0.411 44.745 45.100 0.093 0.000 0.847 12 G HN 0.251 nan 8.290 nan 0.000 0.548 13 P HA 0.175 nan 4.420 nan 0.000 0.224 13 P C 1.307 178.580 177.300 -0.045 0.000 1.157 13 P CA 0.821 63.910 63.100 -0.018 0.000 0.799 13 P CB 0.091 31.785 31.700 -0.010 0.000 0.809 14 c N 0.398 118.949 118.600 -0.082 0.000 2.745 14 c HA 0.153 4.723 4.570 -0.001 0.000 0.387 14 c C 1.795 175.821 174.090 -0.106 0.000 1.312 14 c CA -0.039 56.227 56.329 -0.106 0.000 2.204 14 c CB -0.672 41.745 42.510 -0.155 0.000 2.686 14 c HN 0.226 nan 8.230 nan 0.000 0.705 15 R N 0.300 120.743 120.500 -0.094 0.000 2.652 15 R HA 0.343 4.683 4.340 -0.001 0.000 0.372 15 R C 0.341 176.589 176.300 -0.087 0.000 1.104 15 R CA -0.180 55.872 56.100 -0.080 0.000 1.072 15 R CB 0.204 30.468 30.300 -0.060 0.000 1.367 15 R HN 0.797 nan 8.270 nan 0.000 0.577 16 A N 0.561 123.315 122.820 -0.111 0.000 2.249 16 A HA 0.451 4.771 4.320 -0.001 0.000 0.281 16 A C -0.021 177.507 177.584 -0.092 0.000 1.127 16 A CA -0.313 51.664 52.037 -0.100 0.000 0.833 16 A CB 0.385 19.320 19.000 -0.109 0.000 1.140 16 A HN 0.275 nan 8.150 nan 0.000 0.502 17 M N 0.896 120.458 119.600 -0.064 0.000 2.693 17 M HA 0.455 4.934 4.480 -0.001 0.000 0.224 17 M C -1.757 174.592 176.300 0.082 0.000 1.149 17 M CA 0.265 55.538 55.300 -0.045 0.000 0.622 17 M CB -0.144 32.372 32.600 -0.139 0.000 1.443 17 M HN 0.410 nan 8.290 nan 0.000 0.431 18 I N 0.837 121.471 120.570 0.107 0.000 2.321 18 I HA 0.358 4.528 4.170 -0.001 0.000 0.291 18 I C 0.095 176.254 176.117 0.070 0.000 0.998 18 I CA -0.545 60.818 61.300 0.105 0.000 1.227 18 I CB 1.697 39.748 38.000 0.086 0.000 1.368 18 I HN 0.359 nan 8.210 nan 0.000 0.466 19 S N 7.489 123.212 115.700 0.038 0.000 2.488 19 S HA 0.406 4.875 4.470 -0.001 0.000 0.278 19 S C 0.090 174.536 174.600 -0.257 0.000 1.259 19 S CA -0.543 57.524 58.200 -0.221 0.000 1.061 19 S CB 0.163 63.284 63.200 -0.131 0.000 0.910 19 S HN 0.514 nan 8.310 nan 0.000 0.491 20 R N 1.416 121.589 120.500 -0.544 0.000 3.003 20 R HA 0.568 4.908 4.340 -0.001 0.000 0.251 20 R C -1.505 174.570 176.300 -0.376 0.000 1.265 20 R CA -0.926 54.966 56.100 -0.348 0.000 1.026 20 R CB 1.004 31.058 30.300 -0.409 0.000 1.307 20 R HN 0.507 nan 8.270 nan 0.000 0.475 21 W N 0.343 121.789 121.300 0.242 0.000 3.032 21 W HA 0.468 5.127 4.660 -0.000 0.000 0.335 21 W C -0.966 175.995 176.519 0.737 0.000 1.154 21 W CA -0.484 57.139 57.345 0.463 0.000 1.204 21 W CB 1.293 30.923 29.460 0.283 0.000 1.416 21 W HN 0.511 nan 8.180 nan 0.000 0.521 22 Y N 0.229 120.931 120.300 0.669 0.000 2.562 22 Y HA 0.703 5.252 4.550 -0.000 0.000 0.345 22 Y C -1.432 174.717 175.900 0.414 0.000 1.045 22 Y CA -2.329 56.047 58.100 0.459 0.000 1.028 22 Y CB 1.041 39.515 38.460 0.023 0.000 1.297 22 Y HN 0.337 nan 8.280 nan 0.000 0.463 23 F N 4.189 124.188 119.950 0.083 0.000 2.444 23 F HA 0.224 4.750 4.527 -0.001 0.000 0.360 23 F C 0.160 175.886 175.800 -0.123 0.000 1.106 23 F CA -0.369 57.586 58.000 -0.075 0.000 1.170 23 F CB 0.335 39.358 39.000 0.037 0.000 1.113 23 F HN 0.692 nan 8.300 nan 0.000 0.521 24 D N 5.991 125.931 120.400 -0.767 0.000 2.339 24 D HA 0.046 4.685 4.640 -0.001 0.000 0.241 24 D C 1.222 177.112 176.300 -0.683 0.000 1.183 24 D CA -0.001 53.716 54.000 -0.472 0.000 0.859 24 D CB 1.512 42.093 40.800 -0.365 0.000 1.067 24 D HN 0.559 nan 8.370 nan 0.000 0.484 25 V N 2.403 122.126 119.914 -0.318 0.000 2.809 25 V HA -0.113 4.007 4.120 -0.001 0.000 0.256 25 V C 1.702 177.704 176.094 -0.154 0.000 1.080 25 V CA 1.510 63.692 62.300 -0.195 0.000 1.102 25 V CB -0.434 31.435 31.823 0.076 0.000 0.705 25 V HN 0.477 nan 8.190 nan 0.000 0.475 26 T N 0.479 114.952 114.554 -0.135 0.000 2.770 26 T HA -0.016 4.334 4.350 -0.001 0.000 0.258 26 T C 1.709 176.340 174.700 -0.115 0.000 1.039 26 T CA 1.569 63.619 62.100 -0.084 0.000 1.143 26 T CB -0.260 68.580 68.868 -0.046 0.000 0.866 26 T HN 0.533 nan 8.240 nan 0.000 0.428 27 E N 0.766 120.867 120.200 -0.164 0.000 2.516 27 E HA 0.068 4.417 4.350 -0.001 0.000 0.199 27 E C 1.573 178.049 176.600 -0.206 0.000 1.069 27 E CA 0.329 56.636 56.400 -0.156 0.000 0.876 27 E CB -0.627 28.988 29.700 -0.141 0.000 0.843 27 E HN 0.615 nan 8.360 nan 0.000 0.530 28 G N 2.494 111.105 108.800 -0.314 0.000 2.337 28 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.290 28 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.290 28 G C 0.240 174.995 174.900 -0.241 0.000 1.003 28 G CA 1.621 46.561 45.100 -0.267 0.000 0.825 28 G HN 0.443 nan 8.290 nan 0.000 0.509 29 K N -2.229 117.888 120.400 -0.472 0.000 2.522 29 K HA 0.706 5.026 4.320 -0.001 0.000 0.275 29 K C -0.320 176.131 176.600 -0.248 0.000 1.006 29 K CA -0.960 55.225 56.287 -0.169 0.000 0.890 29 K CB 0.738 33.197 32.500 -0.067 0.000 1.475 29 K HN 0.080 nan 8.250 nan 0.000 0.441 30 c N 0.963 119.564 118.600 0.001 0.000 2.539 30 c HA 0.808 5.377 4.570 -0.001 0.000 0.392 30 c C 0.182 174.382 174.090 0.183 0.000 1.269 30 c CA 0.029 56.394 56.329 0.060 0.000 2.250 30 c CB 0.230 42.829 42.510 0.148 0.000 2.584 30 c HN 0.781 nan 8.230 nan 0.000 0.589 31 A N 3.680 126.563 122.820 0.104 0.000 2.515 31 A HA 0.918 5.237 4.320 -0.001 0.000 0.296 31 A C -2.974 174.562 177.584 -0.080 0.000 1.094 31 A CA -1.349 50.752 52.037 0.106 0.000 0.718 31 A CB 1.147 20.082 19.000 -0.107 0.000 1.307 31 A HN 0.597 nan 8.150 nan 0.000 0.408 32 P HA 0.638 nan 4.420 nan 0.000 0.276 32 P C -0.944 176.242 177.300 -0.190 0.000 1.244 32 P CA 0.005 62.528 63.100 -0.961 0.000 0.801 32 P CB 0.345 31.437 31.700 -1.014 0.000 1.006 33 F N -1.533 118.111 119.950 -0.510 0.000 2.725 33 F HA 0.576 5.103 4.527 -0.001 0.000 0.309 33 F C -2.050 173.496 175.800 -0.423 0.000 1.132 33 F CA -1.308 56.486 58.000 -0.342 0.000 0.957 33 F CB 0.624 39.544 39.000 -0.133 0.000 1.286 33 F HN 0.013 nan 8.300 nan 0.000 0.440 34 F N 3.340 123.210 119.950 -0.133 0.000 2.411 34 F HA 0.387 4.913 4.527 -0.000 0.000 0.355 34 F C -0.406 175.337 175.800 -0.096 0.000 1.117 34 F CA -0.681 57.197 58.000 -0.203 0.000 1.139 34 F CB 0.819 39.772 39.000 -0.078 0.000 1.120 34 F HN 0.566 nan 8.300 nan 0.000 0.493 35 Y N 1.909 122.076 120.300 -0.222 0.000 2.310 35 Y HA 0.468 5.018 4.550 -0.000 0.000 0.326 35 Y C 1.024 176.937 175.900 0.021 0.000 1.151 35 Y CA -1.368 56.695 58.100 -0.062 0.000 1.195 35 Y CB 1.823 40.175 38.460 -0.181 0.000 1.210 35 Y HN 0.653 nan 8.280 nan 0.000 0.483 36 G N 1.626 110.186 108.800 -0.400 0.000 2.712 36 G HA2 0.304 4.264 3.960 -0.001 0.000 0.212 36 G HA3 0.304 4.264 3.960 -0.001 0.000 0.212 36 G C 0.968 175.538 174.900 -0.551 0.000 1.142 36 G CA 0.490 45.365 45.100 -0.375 0.000 0.789 36 G HN 1.524 nan 8.290 nan 0.000 0.535 37 G N -1.561 106.545 108.800 -1.157 0.000 2.391 37 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.204 37 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.204 37 G C 0.439 175.076 174.900 -0.438 0.000 1.012 37 G CA 0.360 45.070 45.100 -0.651 0.000 0.651 37 G HN 1.404 nan 8.290 nan 0.000 0.494 38 c N -0.717 117.641 118.600 -0.403 0.000 2.889 38 c HA 1.021 5.591 4.570 -0.001 0.000 0.307 38 c C 1.459 175.608 174.090 0.099 0.000 1.251 38 c CA 0.363 56.667 56.329 -0.043 0.000 1.593 38 c CB 1.316 43.804 42.510 -0.036 0.000 2.104 38 c HN 2.600 nan 8.230 nan 0.000 0.476 39 G N 1.189 110.098 108.800 0.183 0.000 2.512 39 G HA2 0.412 4.372 3.960 -0.001 0.000 0.254 39 G HA3 0.412 4.372 3.960 -0.001 0.000 0.254 39 G C 0.902 175.954 174.900 0.253 0.000 1.199 39 G CA 1.149 46.349 45.100 0.166 0.000 0.941 39 G HN 3.315 nan 8.290 nan 0.000 0.569 40 G N -0.421 108.494 108.800 0.192 0.000 2.528 40 G HA2 0.284 4.244 3.960 -0.001 0.000 0.262 40 G HA3 0.284 4.244 3.960 -0.001 0.000 0.262 40 G C 0.011 174.936 174.900 0.042 0.000 1.200 40 G CA 1.419 46.605 45.100 0.144 0.000 0.951 40 G HN 2.940 nan 8.290 nan 0.000 0.566 41 N N -2.283 116.402 118.700 -0.024 0.000 2.972 41 N HA 0.629 5.369 4.740 -0.001 0.000 0.262 41 N C 0.737 176.188 175.510 -0.098 0.000 1.478 41 N CA -0.569 52.455 53.050 -0.045 0.000 0.841 41 N CB 0.594 39.059 38.487 -0.037 0.000 1.512 41 N HN 0.462 nan 8.380 nan 0.000 0.548 42 R N -0.724 119.729 120.500 -0.079 0.000 2.237 42 R HA 0.008 4.348 4.340 -0.001 0.000 0.219 42 R C -0.007 176.162 176.300 -0.219 0.000 1.080 42 R CA 0.433 56.457 56.100 -0.127 0.000 0.995 42 R CB -1.079 29.196 30.300 -0.041 0.000 0.875 42 R HN 0.579 nan 8.270 nan 0.000 0.462 43 N N 2.474 121.116 118.700 -0.098 0.000 3.103 43 N HA -0.060 4.680 4.740 -0.001 0.000 0.305 43 N C -1.080 174.405 175.510 -0.042 0.000 1.232 43 N CA 0.227 53.292 53.050 0.025 0.000 1.190 43 N CB -0.535 38.038 38.487 0.143 0.000 1.461 43 N HN 0.034 nan 8.380 nan 0.000 0.538 44 N N 2.149 120.547 118.700 -0.505 0.000 2.699 44 N HA 0.179 4.919 4.740 -0.001 0.000 0.271 44 N C -1.898 173.279 175.510 -0.555 0.000 1.216 44 N CA -0.243 52.655 53.050 -0.253 0.000 0.844 44 N CB 0.007 38.332 38.487 -0.272 0.000 1.462 44 N HN -0.034 nan 8.380 nan 0.000 0.555 45 F N 0.478 120.598 119.950 0.283 0.000 2.577 45 F HA 0.324 4.851 4.527 -0.000 0.000 0.318 45 F C 1.526 177.459 175.800 0.223 0.000 1.065 45 F CA -0.880 57.265 58.000 0.242 0.000 0.929 45 F CB 1.709 40.925 39.000 0.360 0.000 1.237 45 F HN 0.266 nan 8.300 nan 0.000 0.468 46 D N -0.040 120.527 120.400 0.278 0.000 2.149 46 D HA 0.000 4.640 4.640 -0.001 0.000 0.201 46 D C 0.099 176.595 176.300 0.327 0.000 0.972 46 D CA 1.382 55.503 54.000 0.202 0.000 0.835 46 D CB 0.352 41.179 40.800 0.044 0.000 0.966 46 D HN 0.443 nan 8.370 nan 0.000 0.476 47 T N -0.598 114.105 114.554 0.248 0.000 2.863 47 T HA 0.152 4.502 4.350 -0.001 0.000 0.285 47 T C 0.564 175.047 174.700 -0.361 0.000 1.009 47 T CA -0.675 61.431 62.100 0.010 0.000 0.989 47 T CB 2.146 71.028 68.868 0.023 0.000 1.004 47 T HN -0.038 nan 8.240 nan 0.000 0.455 48 E N 1.596 121.124 120.200 -1.121 0.000 2.058 48 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 48 E C 1.472 177.761 176.600 -0.519 0.000 0.997 48 E CA 1.827 57.483 56.400 -1.241 0.000 0.801 48 E CB 0.133 28.877 29.700 -1.593 0.000 0.746 48 E HN 0.758 nan 8.360 nan 0.000 0.450 49 E N -0.364 119.629 120.200 -0.345 0.000 2.049 49 E HA -0.260 4.090 4.350 -0.001 0.000 0.198 49 E C 2.043 178.537 176.600 -0.177 0.000 1.007 49 E CA 1.563 57.841 56.400 -0.203 0.000 0.809 49 E CB -0.479 29.152 29.700 -0.116 0.000 0.749 49 E HN 0.386 nan 8.360 nan 0.000 0.450 50 Y N 1.171 121.337 120.300 -0.222 0.000 2.181 50 Y HA -0.282 4.268 4.550 -0.000 0.000 0.288 50 Y C 2.620 178.269 175.900 -0.417 0.000 1.146 50 Y CA 1.461 59.438 58.100 -0.205 0.000 1.164 50 Y CB -0.455 37.970 38.460 -0.059 0.000 0.982 50 Y HN 0.231 nan 8.280 nan 0.000 0.515 51 c N 0.181 118.587 118.600 -0.323 0.000 2.413 51 c HA -0.218 4.352 4.570 -0.001 0.000 0.276 51 c C 2.619 176.401 174.090 -0.514 0.000 1.236 51 c CA 1.540 57.482 56.329 -0.644 0.000 1.735 51 c CB -1.235 41.222 42.510 -0.088 0.000 2.031 51 c HN 0.616 nan 8.230 nan 0.000 0.474 52 M N 1.143 120.547 119.600 -0.326 0.000 2.175 52 M HA -0.031 4.448 4.480 -0.001 0.000 0.264 52 M C 2.532 178.642 176.300 -0.317 0.000 1.063 52 M CA 1.925 57.074 55.300 -0.252 0.000 1.119 52 M CB -1.807 30.684 32.600 -0.180 0.000 1.377 52 M HN 0.567 nan 8.290 nan 0.000 0.415 53 A N -0.387 122.213 122.820 -0.368 0.000 1.978 53 A HA -0.082 4.238 4.320 -0.001 0.000 0.220 53 A C 2.411 179.748 177.584 -0.412 0.000 1.170 53 A CA 1.776 53.592 52.037 -0.368 0.000 0.636 53 A CB -0.754 17.994 19.000 -0.419 0.000 0.810 53 A HN 0.326 nan 8.150 nan 0.000 0.448 54 V N -1.682 117.906 119.914 -0.543 0.000 2.725 54 V HA -0.041 4.079 4.120 -0.001 0.000 0.247 54 V C 1.092 176.945 176.094 -0.402 0.000 1.058 54 V CA 0.873 62.889 62.300 -0.473 0.000 1.080 54 V CB -0.377 31.095 31.823 -0.584 0.000 0.713 54 V HN 0.641 nan 8.190 nan 0.000 0.465 55 c N 0.000 118.300 118.600 -0.500 0.000 2.653 55 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 55 c CA 0.000 55.906 56.329 -0.704 0.000 1.963 55 c CB 0.000 42.018 42.510 -0.820 0.000 2.134 55 c HN 0.000 nan 8.230 nan 0.000 0.568