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 1l2w_1_K DATA FIRST_RESID 24 DATA SEQUENCE GEMSGRSVSQ QTSDQYANNL AGRTESPQGS SLASRIIERL SSVAHSVIGF DATA SEQUENCE IQRMF 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 24 G C 0.000 174.902 174.900 0.003 0.000 0.946 24 G CA 0.000 45.102 45.100 0.003 0.000 0.502 25 E N -1.212 118.990 120.200 0.003 0.000 2.388 25 E HA 0.505 4.855 4.350 -0.000 0.000 0.282 25 E C -1.670 174.932 176.600 0.003 0.000 1.026 25 E CA -0.708 55.694 56.400 0.003 0.000 0.820 25 E CB 1.950 31.652 29.700 0.003 0.000 1.226 25 E HN 0.644 nan 8.360 nan 0.000 0.432 26 M N 3.602 123.204 119.600 0.003 0.000 1.980 26 M HA 0.274 4.754 4.480 -0.000 0.000 0.282 26 M C -1.015 175.287 176.300 0.003 0.000 0.878 26 M CA -0.123 55.179 55.300 0.003 0.000 0.900 26 M CB 0.659 33.262 32.600 0.004 0.000 1.577 26 M HN 0.559 nan 8.290 nan 0.000 0.396 27 S N 2.941 118.642 115.700 0.003 0.000 3.550 27 S HA -0.150 4.320 4.470 -0.000 0.000 0.372 27 S C 0.823 175.425 174.600 0.003 0.000 0.966 27 S CA 1.114 59.315 58.200 0.003 0.000 1.229 27 S CB -1.846 61.356 63.200 0.003 0.000 0.917 27 S HN 1.367 nan 8.310 nan 0.000 0.496 28 G N 0.224 109.026 108.800 0.003 0.000 3.349 28 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.202 28 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.202 28 G C -0.120 174.782 174.900 0.003 0.000 1.588 28 G CA -0.166 44.935 45.100 0.003 0.000 1.198 28 G HN 0.726 nan 8.290 nan 0.000 0.588 29 R N 1.416 121.918 120.500 0.003 0.000 2.697 29 R HA 0.520 4.860 4.340 -0.000 0.000 0.265 29 R C 0.641 176.943 176.300 0.004 0.000 1.009 29 R CA 0.899 57.001 56.100 0.004 0.000 1.099 29 R CB 0.526 30.828 30.300 0.004 0.000 0.965 29 R HN 0.411 nan 8.270 nan 0.000 0.428 30 S N 0.638 116.340 115.700 0.004 0.000 2.585 30 S HA 0.542 5.012 4.470 -0.000 0.000 0.277 30 S C -0.652 173.950 174.600 0.004 0.000 1.241 30 S CA -0.741 57.461 58.200 0.004 0.000 1.041 30 S CB 0.742 63.944 63.200 0.004 0.000 0.987 30 S HN 0.268 nan 8.310 nan 0.000 0.512 31 V N 3.659 123.575 119.914 0.004 0.000 2.656 31 V HA 0.767 4.887 4.120 -0.000 0.000 0.307 31 V C -0.510 175.587 176.094 0.004 0.000 1.051 31 V CA -0.628 61.674 62.300 0.004 0.000 0.893 31 V CB 1.864 33.690 31.823 0.004 0.000 0.999 31 V HN 1.023 nan 8.190 nan 0.000 0.426 32 S N 2.851 118.554 115.700 0.005 0.000 2.556 32 S HA 0.636 5.106 4.470 -0.000 0.000 0.271 32 S C -1.017 173.586 174.600 0.005 0.000 1.135 32 S CA -0.839 57.364 58.200 0.005 0.000 0.858 32 S CB 1.937 65.140 63.200 0.005 0.000 1.114 32 S HN 0.760 nan 8.310 nan 0.000 0.468 33 Q N 0.601 120.404 119.800 0.005 0.000 2.299 33 Q HA 0.452 4.792 4.340 -0.000 0.000 0.246 33 Q C -0.806 175.197 176.000 0.006 0.000 0.935 33 Q CA -0.258 55.548 55.803 0.005 0.000 0.887 33 Q CB 0.888 29.628 28.738 0.004 0.000 1.223 33 Q HN 0.743 nan 8.270 nan 0.000 0.439 34 Q N 1.852 121.657 119.800 0.007 0.000 2.305 34 Q HA 0.300 4.640 4.340 -0.000 0.000 0.271 34 Q C -1.398 174.608 176.000 0.009 0.000 1.046 34 Q CA -0.629 55.179 55.803 0.009 0.000 0.798 34 Q CB 2.169 30.913 28.738 0.011 0.000 1.286 34 Q HN 0.696 nan 8.270 nan 0.000 0.435 35 T N 2.500 117.059 114.554 0.009 0.000 2.853 35 T HA 0.119 4.469 4.350 -0.000 0.000 0.298 35 T C -0.089 174.619 174.700 0.013 0.000 0.978 35 T CA 0.251 62.356 62.100 0.009 0.000 1.152 35 T CB 0.604 69.478 68.868 0.009 0.000 0.914 35 T HN 0.478 nan 8.240 nan 0.000 0.539 36 S N 3.310 119.016 115.700 0.010 0.000 2.549 36 S HA 0.188 4.658 4.470 -0.000 0.000 0.279 36 S C 0.532 175.143 174.600 0.019 0.000 1.321 36 S CA -0.916 57.292 58.200 0.013 0.000 1.054 36 S CB 0.350 63.551 63.200 0.002 0.000 0.899 36 S HN 0.830 nan 8.310 nan 0.000 0.497 37 D N 1.215 121.635 120.400 0.034 0.000 2.451 37 D HA 0.115 4.755 4.640 -0.000 0.000 0.259 37 D C 1.100 177.428 176.300 0.047 0.000 1.201 37 D CA -0.578 53.450 54.000 0.046 0.000 1.028 37 D CB 0.205 41.045 40.800 0.067 0.000 1.095 37 D HN 0.497 nan 8.370 nan 0.000 0.539 38 Q N -1.202 118.633 119.800 0.059 0.000 2.096 38 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 38 Q C 1.719 177.763 176.000 0.073 0.000 0.982 38 Q CA 1.233 57.069 55.803 0.055 0.000 0.850 38 Q CB -0.325 28.448 28.738 0.059 0.000 0.901 38 Q HN 0.660 nan 8.270 nan 0.000 0.422 39 Y N 0.211 120.512 120.300 0.001 0.000 2.181 39 Y HA -0.157 4.393 4.550 -0.000 0.000 0.288 39 Y C 1.977 177.878 175.900 0.002 0.000 1.146 39 Y CA 1.482 59.583 58.100 0.001 0.000 1.164 39 Y CB -0.539 37.922 38.460 0.001 0.000 0.982 39 Y HN 0.202 nan 8.280 nan 0.000 0.515 40 A N 0.569 123.324 122.820 -0.109 0.000 1.873 40 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 40 A C 2.181 179.667 177.584 -0.164 0.000 1.186 40 A CA 1.744 53.678 52.037 -0.171 0.000 0.616 40 A CB -0.847 18.138 19.000 -0.025 0.000 0.823 40 A HN 0.592 nan 8.150 nan 0.000 0.442 41 N N 0.006 118.652 118.700 -0.090 0.000 2.104 41 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 41 N C 1.688 177.142 175.510 -0.094 0.000 1.024 41 N CA 1.738 54.746 53.050 -0.070 0.000 0.853 41 N CB -0.426 38.041 38.487 -0.033 0.000 1.008 41 N HN 0.661 nan 8.380 nan 0.000 0.424 42 N N 0.798 119.426 118.700 -0.120 0.000 2.171 42 N HA -0.078 4.662 4.740 -0.000 0.000 0.184 42 N C 1.691 177.100 175.510 -0.168 0.000 1.021 42 N CA 0.418 53.399 53.050 -0.115 0.000 0.854 42 N CB -0.261 38.178 38.487 -0.079 0.000 0.994 42 N HN 0.035 nan 8.380 nan 0.000 0.426 43 L N 0.622 121.655 121.223 -0.316 0.000 2.083 43 L HA 0.080 4.420 4.340 -0.000 0.000 0.209 43 L C 2.046 178.814 176.870 -0.170 0.000 1.083 43 L CA 1.784 56.441 54.840 -0.305 0.000 0.752 43 L CB -1.070 40.671 42.059 -0.530 0.000 0.899 43 L HN 0.245 nan 8.230 nan 0.000 0.433 44 A N -0.801 121.929 122.820 -0.149 0.000 2.024 44 A HA -0.056 4.264 4.320 -0.000 0.000 0.220 44 A C 2.059 179.605 177.584 -0.064 0.000 1.164 44 A CA 1.446 53.429 52.037 -0.090 0.000 0.643 44 A CB -1.204 17.751 19.000 -0.074 0.000 0.806 44 A HN 0.526 nan 8.150 nan 0.000 0.451 45 G N -1.290 107.471 108.800 -0.064 0.000 3.337 45 G HA2 0.251 4.211 3.960 -0.000 0.000 0.246 45 G HA3 0.251 4.211 3.960 -0.000 0.000 0.246 45 G C 0.549 175.426 174.900 -0.038 0.000 1.131 45 G CA -0.246 44.828 45.100 -0.043 0.000 0.773 45 G HN 0.505 nan 8.290 nan 0.000 0.544 46 R N 1.593 122.065 120.500 -0.047 0.000 2.504 46 R HA 0.184 4.524 4.340 -0.000 0.000 0.291 46 R C 0.027 176.314 176.300 -0.022 0.000 0.974 46 R CA 0.896 56.975 56.100 -0.035 0.000 1.077 46 R CB 0.103 30.379 30.300 -0.040 0.000 0.926 46 R HN 0.232 nan 8.270 nan 0.000 0.407 47 T N 0.568 115.113 114.554 -0.015 0.000 2.916 47 T HA 0.445 4.795 4.350 -0.000 0.000 0.292 47 T C -0.696 174.001 174.700 -0.005 0.000 1.064 47 T CA -0.990 61.104 62.100 -0.009 0.000 1.011 47 T CB 2.055 70.919 68.868 -0.008 0.000 1.152 47 T HN 0.645 nan 8.240 nan 0.000 0.510 48 E N 0.811 121.009 120.200 -0.003 0.000 2.256 48 E HA 0.488 4.838 4.350 -0.000 0.000 0.268 48 E C -0.580 176.020 176.600 0.000 0.000 0.877 48 E CA -0.813 55.587 56.400 -0.000 0.000 0.757 48 E CB 1.826 31.527 29.700 0.001 0.000 1.183 48 E HN 0.881 nan 8.360 nan 0.000 0.418 49 S N 3.477 119.177 115.700 0.001 0.000 2.549 49 S HA 0.292 4.762 4.470 -0.000 0.000 0.283 49 S C -2.048 172.553 174.600 0.002 0.000 1.320 49 S CA -1.109 57.092 58.200 0.001 0.000 1.058 49 S CB 0.316 63.517 63.200 0.002 0.000 0.882 49 S HN 0.300 nan 8.310 nan 0.000 0.498 50 P HA 0.257 nan 4.420 nan 0.000 0.272 50 P C -0.638 176.663 177.300 0.002 0.000 1.240 50 P CA -0.557 62.544 63.100 0.002 0.000 0.791 50 P CB 0.383 32.084 31.700 0.001 0.000 0.978 51 Q N 0.096 119.898 119.800 0.002 0.000 2.306 51 Q HA 0.529 4.869 4.340 -0.000 0.000 0.265 51 Q C 0.130 176.131 176.000 0.002 0.000 1.022 51 Q CA -0.899 54.906 55.803 0.002 0.000 0.853 51 Q CB 1.281 30.021 28.738 0.003 0.000 1.327 51 Q HN 0.634 nan 8.270 nan 0.000 0.449 52 G N 1.352 110.153 108.800 0.002 0.000 2.699 52 G HA2 0.105 4.065 3.960 -0.000 0.000 0.246 52 G HA3 0.105 4.065 3.960 -0.000 0.000 0.246 52 G C -0.066 174.836 174.900 0.002 0.000 1.219 52 G CA 0.022 45.123 45.100 0.002 0.000 0.866 52 G HN 0.716 nan 8.290 nan 0.000 0.572 53 S N -1.318 114.383 115.700 0.002 0.000 2.584 53 S HA 0.413 4.883 4.470 -0.000 0.000 0.270 53 S C 1.021 175.623 174.600 0.002 0.000 1.346 53 S CA 0.468 58.669 58.200 0.002 0.000 1.018 53 S CB 1.503 64.704 63.200 0.002 0.000 0.899 53 S HN 1.601 nan 8.310 nan 0.000 0.542 54 S N 0.482 116.184 115.700 0.003 0.000 2.391 54 S HA 0.043 4.513 4.470 -0.000 0.000 0.275 54 S C 0.937 175.539 174.600 0.003 0.000 1.032 54 S CA 0.109 58.310 58.200 0.003 0.000 1.421 54 S CB -0.764 62.438 63.200 0.003 0.000 1.176 54 S HN 0.499 nan 8.310 nan 0.000 0.615 55 L N 3.067 124.292 121.223 0.003 0.000 2.017 55 L HA 0.356 4.696 4.340 -0.000 0.000 0.208 55 L C 2.705 179.577 176.870 0.003 0.000 1.073 55 L CA 2.264 57.105 54.840 0.003 0.000 0.745 55 L CB -1.025 41.036 42.059 0.003 0.000 0.894 55 L HN 0.504 nan 8.230 nan 0.000 0.432 56 A N -1.363 121.458 122.820 0.002 0.000 2.019 56 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 56 A C 1.866 179.451 177.584 0.002 0.000 1.164 56 A CA 1.439 53.477 52.037 0.002 0.000 0.644 56 A CB -0.863 18.138 19.000 0.001 0.000 0.805 56 A HN 0.580 nan 8.150 nan 0.000 0.449 57 S N -0.645 115.056 115.700 0.002 0.000 2.577 57 S HA 0.597 5.067 4.470 -0.000 0.000 0.239 57 S C 0.081 174.682 174.600 0.002 0.000 1.236 57 S CA -0.728 57.473 58.200 0.002 0.000 1.233 57 S CB -0.140 63.061 63.200 0.002 0.000 0.908 57 S HN 0.457 nan 8.310 nan 0.000 0.493 58 R N 0.041 120.542 120.500 0.002 0.000 2.739 58 R HA 0.482 4.822 4.340 -0.000 0.000 0.271 58 R C -1.096 175.206 176.300 0.003 0.000 1.010 58 R CA -0.815 55.286 56.100 0.003 0.000 0.897 58 R CB 1.419 31.721 30.300 0.003 0.000 1.236 58 R HN 0.328 nan 8.270 nan 0.000 0.466 59 I N 3.640 124.212 120.570 0.003 0.000 2.406 59 I HA 0.143 4.313 4.170 -0.000 0.000 0.293 59 I C -0.095 176.024 176.117 0.004 0.000 1.101 59 I CA 0.425 61.727 61.300 0.003 0.000 1.334 59 I CB 0.064 38.066 38.000 0.003 0.000 1.421 59 I HN 0.269 nan 8.210 nan 0.000 0.513 60 I N 7.140 127.712 120.570 0.004 0.000 2.412 60 I HA 0.402 4.572 4.170 -0.000 0.000 0.296 60 I C -0.141 175.979 176.117 0.004 0.000 0.987 60 I CA -0.461 60.841 61.300 0.004 0.000 1.180 60 I CB 1.443 39.445 38.000 0.004 0.000 1.340 60 I HN 0.573 nan 8.210 nan 0.000 0.455 61 E N 4.586 124.789 120.200 0.005 0.000 2.356 61 E HA 0.341 4.691 4.350 -0.000 0.000 0.275 61 E C -1.027 175.576 176.600 0.005 0.000 0.904 61 E CA -1.061 55.342 56.400 0.005 0.000 0.757 61 E CB 2.725 32.428 29.700 0.005 0.000 1.232 61 E HN 0.426 nan 8.360 nan 0.000 0.442 62 R N 3.423 123.925 120.500 0.004 0.000 2.296 62 R HA 0.167 4.507 4.340 -0.000 0.000 0.323 62 R C -0.299 176.004 176.300 0.005 0.000 1.067 62 R CA -0.319 55.783 56.100 0.004 0.000 0.946 62 R CB 0.211 30.512 30.300 0.001 0.000 0.991 62 R HN 0.567 nan 8.270 nan 0.000 0.448 63 L N 4.263 125.491 121.223 0.008 0.000 2.640 63 L HA -0.133 4.207 4.340 -0.000 0.000 0.280 63 L C 1.555 178.430 176.870 0.008 0.000 1.229 63 L CA 0.383 55.229 54.840 0.010 0.000 0.919 63 L CB 0.747 42.815 42.059 0.015 0.000 1.168 63 L HN 0.873 nan 8.230 nan 0.000 0.496 64 S N 0.124 115.829 115.700 0.009 0.000 2.478 64 S HA 0.068 4.538 4.470 -0.000 0.000 0.222 64 S C 0.580 175.185 174.600 0.008 0.000 1.008 64 S CA 0.184 58.388 58.200 0.007 0.000 0.928 64 S CB 0.244 63.449 63.200 0.007 0.000 0.781 64 S HN 0.726 nan 8.310 nan 0.000 0.518 65 S N -0.443 115.264 115.700 0.012 0.000 2.656 65 S HA 0.740 5.210 4.470 -0.000 0.000 0.273 65 S C -1.297 173.314 174.600 0.018 0.000 1.168 65 S CA -0.854 57.353 58.200 0.013 0.000 0.817 65 S CB 1.551 64.759 63.200 0.013 0.000 1.146 65 S HN 0.179 nan 8.310 nan 0.000 0.475 66 V N 1.292 121.218 119.914 0.019 0.000 2.540 66 V HA 0.812 4.932 4.120 -0.000 0.000 0.302 66 V C 0.874 176.987 176.094 0.032 0.000 1.035 66 V CA -0.404 61.913 62.300 0.029 0.000 0.873 66 V CB 1.129 32.971 31.823 0.032 0.000 0.992 66 V HN 1.333 nan 8.190 nan 0.000 0.428 67 A N 2.426 125.275 122.820 0.048 0.000 2.433 67 A HA 0.119 4.439 4.320 -0.000 0.000 0.250 67 A C 1.276 178.910 177.584 0.082 0.000 1.113 67 A CA 0.398 52.475 52.037 0.066 0.000 0.794 67 A CB -0.150 18.889 19.000 0.066 0.000 1.067 67 A HN 1.032 nan 8.150 nan 0.000 0.510 68 H N 0.482 119.569 119.070 0.028 0.000 2.307 68 H HA -0.101 4.455 4.556 -0.000 0.000 0.303 68 H C 2.365 177.716 175.328 0.039 0.000 1.073 68 H CA 2.402 58.468 56.048 0.030 0.000 1.338 68 H CB -0.298 29.476 29.762 0.020 0.000 1.389 68 H HN 0.761 nan 8.280 nan 0.000 0.503 69 S N -0.032 115.815 115.700 0.245 0.000 2.469 69 S HA -0.058 4.412 4.470 -0.000 0.000 0.238 69 S C 2.192 176.876 174.600 0.141 0.000 0.998 69 S CA 1.099 59.396 58.200 0.162 0.000 0.957 69 S CB -0.672 62.566 63.200 0.062 0.000 0.764 69 S HN 0.162 nan 8.310 nan 0.000 0.514 70 V N 1.679 121.672 119.914 0.133 0.000 2.535 70 V HA 0.040 4.160 4.120 -0.000 0.000 0.246 70 V C 2.353 178.556 176.094 0.183 0.000 1.045 70 V CA 1.079 63.481 62.300 0.171 0.000 1.058 70 V CB -0.677 31.225 31.823 0.131 0.000 0.689 70 V HN 0.458 nan 8.190 nan 0.000 0.461 71 I N 1.303 121.931 120.570 0.096 0.000 2.127 71 I HA -0.180 3.990 4.170 -0.000 0.000 0.241 71 I C 2.677 178.834 176.117 0.067 0.000 1.075 71 I CA 1.934 63.265 61.300 0.051 0.000 1.334 71 I CB -1.104 36.865 38.000 -0.053 0.000 1.040 71 I HN 0.397 nan 8.210 nan 0.000 0.405 72 G N 0.821 109.670 108.800 0.082 0.000 2.459 72 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.217 72 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.217 72 G C 1.615 176.574 174.900 0.098 0.000 1.183 72 G CA 0.782 45.935 45.100 0.088 0.000 0.776 72 G HN 0.305 nan 8.290 nan 0.000 0.552 73 F N 1.557 121.498 119.950 -0.016 0.000 2.065 73 F HA -0.097 4.430 4.527 0.000 0.000 0.298 73 F C 2.515 178.233 175.800 -0.136 0.000 1.112 73 F CA 1.246 59.204 58.000 -0.070 0.000 1.212 73 F CB -0.388 38.589 39.000 -0.039 0.000 0.975 73 F HN 0.123 nan 8.300 nan 0.000 0.476 74 I N 0.172 120.730 120.570 -0.020 0.000 2.058 74 I HA -0.387 3.783 4.170 -0.000 0.000 0.235 74 I C 2.433 178.522 176.117 -0.048 0.000 1.053 74 I CA 1.949 63.269 61.300 0.033 0.000 1.313 74 I CB -0.821 37.331 38.000 0.253 0.000 1.039 74 I HN 0.203 nan 8.210 nan 0.000 0.396 75 Q N -0.123 119.683 119.800 0.009 0.000 2.368 75 Q HA -0.224 4.116 4.340 -0.000 0.000 0.210 75 Q C 2.215 178.170 176.000 -0.075 0.000 0.982 75 Q CA 0.965 56.767 55.803 -0.001 0.000 0.884 75 Q CB -0.182 28.561 28.738 0.008 0.000 0.933 75 Q HN 0.401 nan 8.270 nan 0.000 0.460 76 R N 0.248 120.652 120.500 -0.160 0.000 2.075 76 R HA 0.022 4.362 4.340 -0.000 0.000 0.226 76 R C 1.478 177.611 176.300 -0.279 0.000 1.114 76 R CA 1.004 56.996 56.100 -0.179 0.000 0.972 76 R CB 0.196 30.405 30.300 -0.151 0.000 0.869 76 R HN 0.211 nan 8.270 nan 0.000 0.437 77 M N -0.426 118.841 119.600 -0.554 0.000 2.346 77 M HA 0.267 4.747 4.480 -0.000 0.000 0.280 77 M C -0.710 175.263 176.300 -0.546 0.000 1.075 77 M CA 0.045 54.969 55.300 -0.627 0.000 0.989 77 M CB 0.922 32.972 32.600 -0.916 0.000 1.447 77 M HN -0.035 nan 8.290 nan 0.000 0.511 78 F N 0.000 119.854 119.950 -0.161 0.000 2.286 78 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 78 F CA 0.000 57.933 58.000 -0.112 0.000 1.383 78 F CB 0.000 38.931 39.000 -0.114 0.000 1.145 78 F HN 0.000 nan 8.300 nan 0.000 0.574