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 2eof_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPYECNECQK AFNTKSNLMV HQRTHTGESG PSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N -0.340 115.358 115.700 -0.002 0.000 2.751 2 S HA 0.869 5.337 4.470 -0.002 0.000 0.310 2 S C -0.875 173.724 174.600 -0.002 0.000 1.128 2 S CA -0.723 57.475 58.200 -0.003 0.000 0.931 2 S CB 2.758 65.956 63.200 -0.003 0.000 1.177 2 S HN 0.723 9.031 8.310 -0.002 0.000 0.530 3 S N -0.836 114.863 115.700 -0.002 0.000 2.550 3 S HA 0.556 5.025 4.470 -0.002 0.000 0.270 3 S C -1.117 173.482 174.600 -0.002 0.000 1.145 3 S CA 0.698 58.897 58.200 -0.002 0.000 0.852 3 S CB 1.331 64.531 63.200 -0.001 0.000 1.119 3 S HN 0.905 9.214 8.310 -0.002 0.000 0.465 4 G N 4.988 113.787 108.800 -0.001 0.000 2.755 4 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.686 4 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.686 4 G C -1.379 173.519 174.900 -0.003 0.000 1.427 4 G CA -0.447 44.653 45.100 -0.001 0.000 0.873 4 G HN 0.324 8.614 8.290 -0.001 0.000 0.580 5 S N 1.294 116.993 115.700 -0.002 0.000 2.835 5 S HA 0.014 4.480 4.470 -0.006 0.000 0.286 5 S C -1.106 173.491 174.600 -0.005 0.000 1.194 5 S CA -0.144 58.053 58.200 -0.004 0.000 1.031 5 S CB -0.874 62.324 63.200 -0.003 0.000 1.216 5 S HN 0.038 8.347 8.310 -0.001 0.000 0.502 6 S N 4.843 120.539 115.700 -0.007 0.000 2.548 6 S HA 0.314 4.780 4.470 -0.007 0.000 0.276 6 S C -0.909 173.686 174.600 -0.009 0.000 1.129 6 S CA 0.256 58.452 58.200 -0.007 0.000 0.931 6 S CB 2.337 65.534 63.200 -0.005 0.000 1.068 6 S HN 0.054 8.360 8.310 -0.007 0.000 0.480 7 G N 1.693 110.487 108.800 -0.010 0.000 2.664 7 G HA2 0.258 4.212 3.960 -0.010 0.000 0.303 7 G HA3 0.258 4.210 3.960 -0.015 0.000 0.303 7 G C -2.226 172.668 174.900 -0.011 0.000 1.243 7 G CA 0.490 45.583 45.100 -0.012 0.000 0.826 7 G HN 0.098 8.382 8.290 -0.010 0.000 0.498 8 T N -2.986 111.561 114.554 -0.012 0.000 3.009 8 T HA 0.180 4.525 4.350 -0.009 0.000 0.346 8 T C -0.559 174.135 174.700 -0.011 0.000 1.092 8 T CA -0.206 61.888 62.100 -0.010 0.000 1.080 8 T CB 0.256 69.119 68.868 -0.008 0.000 1.037 8 T HN -0.077 8.155 8.240 -0.014 0.000 0.487 9 G N 4.578 113.372 108.800 -0.011 0.000 2.936 9 G HA2 -0.163 3.794 3.960 -0.006 0.000 0.227 9 G HA3 -0.163 3.789 3.960 -0.014 0.000 0.227 9 G C -1.547 173.347 174.900 -0.009 0.000 3.708 9 G CA -0.048 45.046 45.100 -0.010 0.000 0.519 9 G HN 0.074 8.358 8.290 -0.010 0.000 0.369 10 E N 0.974 121.171 120.200 -0.004 0.000 2.216 10 E HA 0.278 4.627 4.350 -0.001 0.000 0.279 10 E C -0.775 175.829 176.600 0.007 0.000 0.997 10 E CA -0.361 56.038 56.400 -0.001 0.000 0.817 10 E CB 1.210 30.907 29.700 -0.005 0.000 1.096 10 E HN -0.022 8.335 8.360 -0.004 0.000 0.393 11 K N 4.209 124.622 120.400 0.022 0.000 2.208 11 K HA 0.354 4.694 4.320 0.034 0.000 0.247 11 K C -1.222 175.370 176.600 -0.013 0.000 0.953 11 K CA -2.988 53.327 56.287 0.047 0.000 0.837 11 K CB -0.023 32.560 32.500 0.139 0.000 1.131 11 K HN 0.131 8.395 8.250 0.024 0.000 0.431 12 P HA -0.005 4.287 4.420 -0.214 0.000 0.234 12 P C -1.309 175.714 177.300 -0.461 0.000 1.167 12 P CA 0.772 63.657 63.100 -0.359 0.000 0.763 12 P CB 0.294 31.657 31.700 -0.562 0.000 0.835 13 Y N -1.558 118.785 120.300 0.071 0.000 2.335 13 Y HA 0.139 4.731 4.550 0.070 0.000 0.338 13 Y C -1.730 174.258 175.900 0.147 0.000 0.977 13 Y CA -1.348 56.810 58.100 0.096 0.000 1.114 13 Y CB 1.551 40.075 38.460 0.107 0.000 1.182 13 Y HN -0.494 7.749 8.280 0.074 0.082 0.463 14 E N 2.127 122.481 120.200 0.256 0.000 2.272 14 E HA 0.280 4.929 4.350 0.288 -0.126 0.269 14 E C -1.939 174.803 176.600 0.236 0.000 0.877 14 E CA -1.736 54.804 56.400 0.233 0.000 0.755 14 E CB 4.019 33.800 29.700 0.135 0.000 1.192 14 E HN 0.143 8.631 8.360 0.214 0.000 0.422 15 C N 3.067 122.550 119.300 0.304 0.000 2.585 15 C HA 0.038 4.645 4.460 0.244 0.000 0.406 15 C C 0.181 175.289 174.990 0.195 0.000 1.312 15 C CA 0.675 59.872 59.018 0.299 0.000 1.924 15 C CB 0.760 28.809 27.740 0.514 0.000 2.578 15 C HN 0.094 8.599 8.230 0.352 -0.064 0.580 16 N N 4.090 122.874 118.700 0.141 0.000 2.375 16 N HA -0.057 4.732 4.740 0.081 0.000 0.220 16 N C -1.056 174.490 175.510 0.061 0.000 1.170 16 N CA 1.560 54.662 53.050 0.087 0.000 0.833 16 N CB -0.034 38.491 38.487 0.063 0.000 1.069 16 N HN 0.703 9.167 8.380 0.140 0.000 0.479 17 E N -2.830 117.415 120.200 0.074 0.000 2.940 17 E HA 0.087 4.417 4.350 -0.034 0.000 0.203 17 E C -0.464 176.117 176.600 -0.032 0.000 0.995 17 E CA 0.991 57.378 56.400 -0.023 0.000 1.396 17 E CB 1.187 30.809 29.700 -0.131 0.000 1.310 17 E HN 0.108 8.433 8.360 0.143 0.121 0.613 18 C N -3.687 115.656 119.300 0.071 0.000 3.392 18 C HA 0.456 4.933 4.460 0.028 0.000 0.301 18 C C -0.296 174.776 174.990 0.136 0.000 1.354 18 C CA -1.441 57.636 59.018 0.100 0.000 1.732 18 C CB 1.230 29.090 27.740 0.200 0.000 2.269 18 C HN -0.014 8.331 8.230 0.192 0.000 0.673 19 Q N -1.112 118.784 119.800 0.161 0.000 2.464 19 Q HA -0.435 4.171 4.340 0.142 -0.180 0.304 19 Q C -1.566 174.512 176.000 0.130 0.000 1.401 19 Q CA 0.917 56.799 55.803 0.132 0.000 0.806 19 Q CB -2.979 25.805 28.738 0.076 0.000 1.134 19 Q HN -0.013 8.366 8.270 0.182 0.000 0.411 20 K N -0.679 119.846 120.400 0.207 0.000 2.307 20 K HA 0.080 4.386 4.320 -0.023 0.000 0.263 20 K C -1.324 175.293 176.600 0.027 0.000 0.973 20 K CA -1.554 54.766 56.287 0.054 0.000 0.846 20 K CB 1.824 34.322 32.500 -0.003 0.000 1.100 20 K HN -0.284 8.165 8.250 0.332 0.000 0.438 21 A N 6.082 128.842 122.820 -0.101 0.000 2.407 21 A HA 0.446 5.117 4.320 0.199 -0.232 0.248 21 A C -0.718 176.707 177.584 -0.264 0.000 1.082 21 A CA -0.105 51.926 52.037 -0.011 0.000 0.785 21 A CB 0.807 19.800 19.000 -0.011 0.000 1.020 21 A HN 0.355 8.434 8.150 -0.118 0.000 0.489 22 F N -0.440 119.537 119.950 0.046 0.000 2.620 22 F HA 0.297 4.798 4.527 -0.043 0.000 0.320 22 F C -0.362 175.479 175.800 0.069 0.000 1.069 22 F CA -1.347 56.652 58.000 -0.002 0.000 0.953 22 F CB 3.905 42.859 39.000 -0.077 0.000 1.322 22 F HN -0.372 8.180 8.300 0.420 0.000 0.479 23 N N -1.830 116.982 118.700 0.188 0.000 2.173 23 N HA -0.135 4.709 4.740 0.174 0.000 0.184 23 N C -0.741 174.805 175.510 0.060 0.000 1.025 23 N CA 1.326 54.456 53.050 0.134 0.000 0.852 23 N CB 0.229 38.755 38.487 0.065 0.000 0.998 23 N HN 0.234 8.721 8.380 0.177 0.000 0.427 24 T N -6.572 107.906 114.554 -0.128 0.000 2.932 24 T HA 0.222 4.272 4.350 -0.500 0.000 0.289 24 T C -0.034 174.210 174.700 -0.760 0.000 1.039 24 T CA -2.774 59.074 62.100 -0.421 0.000 1.024 24 T CB 3.114 71.863 68.868 -0.199 0.000 1.090 24 T HN -0.746 7.476 8.240 -0.030 0.000 0.496 25 K N 2.046 121.859 120.400 -0.978 0.000 2.031 25 K HA -0.204 3.653 4.320 -0.772 0.000 0.205 25 K C 1.568 177.961 176.600 -0.344 0.000 1.049 25 K CA 3.271 59.143 56.287 -0.692 0.000 0.939 25 K CB -0.277 31.998 32.500 -0.376 0.000 0.717 25 K HN 0.695 8.439 8.250 -0.843 0.000 0.438 26 S N -0.837 114.715 115.700 -0.247 0.000 2.381 26 S HA -0.396 3.995 4.470 -0.131 0.000 0.230 26 S C 2.126 176.619 174.600 -0.177 0.000 1.052 26 S CA 3.457 61.560 58.200 -0.161 0.000 1.068 26 S CB -0.551 62.581 63.200 -0.114 0.000 0.918 26 S HN 0.264 8.425 8.310 -0.249 0.000 0.448 27 N N 0.953 119.534 118.700 -0.200 0.000 2.084 27 N HA -0.230 4.432 4.740 -0.130 0.000 0.190 27 N C 1.932 177.207 175.510 -0.392 0.000 1.030 27 N CA 2.497 55.428 53.050 -0.198 0.000 0.849 27 N CB -0.469 37.964 38.487 -0.090 0.000 1.012 27 N HN -0.784 7.474 8.380 -0.204 0.000 0.423 28 L N 1.522 122.387 121.223 -0.597 0.000 1.970 28 L HA -0.366 3.043 4.340 -1.551 0.000 0.212 28 L C 1.443 178.096 176.870 -0.362 0.000 1.071 28 L CA 3.174 57.528 54.840 -0.809 0.000 0.751 28 L CB -0.152 41.577 42.059 -0.550 0.000 0.889 28 L HN -0.864 7.008 8.230 -0.485 0.067 0.432 29 M N -2.753 116.709 119.600 -0.230 0.000 2.151 29 M HA -0.531 3.892 4.480 -0.096 0.000 0.256 29 M C 2.622 178.847 176.300 -0.125 0.000 1.072 29 M CA 3.645 58.866 55.300 -0.131 0.000 1.090 29 M CB -1.007 31.533 32.600 -0.100 0.000 1.294 29 M HN 0.091 8.235 8.290 -0.243 0.000 0.415 30 V N -2.410 117.425 119.914 -0.132 0.000 2.515 30 V HA -0.528 3.538 4.120 -0.090 0.000 0.250 30 V C 1.774 177.787 176.094 -0.135 0.000 1.058 30 V CA 3.990 66.225 62.300 -0.108 0.000 1.064 30 V CB -0.473 31.299 31.823 -0.085 0.000 0.675 30 V HN -0.429 7.673 8.190 -0.146 0.000 0.461 31 H N -0.308 118.585 119.070 -0.294 0.000 2.521 31 H HA -0.270 4.109 4.556 -0.294 0.000 0.286 31 H C 2.231 177.309 175.328 -0.416 0.000 1.034 31 H CA 3.426 59.253 56.048 -0.367 0.000 1.278 31 H CB -0.028 29.418 29.762 -0.527 0.000 1.386 31 H HN 0.208 8.168 8.280 -0.169 0.219 0.567 32 Q N -1.840 117.774 119.800 -0.309 0.000 2.033 32 Q HA -0.183 4.240 4.340 -0.032 -0.101 0.196 32 Q C 1.713 177.669 176.000 -0.073 0.000 0.970 32 Q CA 2.887 58.613 55.803 -0.128 0.000 0.828 32 Q CB 0.403 29.130 28.738 -0.019 0.000 0.895 32 Q HN -0.332 7.651 8.270 -0.190 0.173 0.440 33 R N -3.610 116.836 120.500 -0.091 0.000 2.073 33 R HA -0.155 4.175 4.340 -0.016 0.000 0.229 33 R C 2.325 178.586 176.300 -0.065 0.000 1.120 33 R CA 2.733 58.803 56.100 -0.051 0.000 0.967 33 R CB -0.400 29.872 30.300 -0.045 0.000 0.862 33 R HN -0.900 7.307 8.270 -0.105 0.000 0.436 34 T N 0.354 114.830 114.554 -0.130 0.000 2.778 34 T HA -0.364 3.945 4.350 -0.067 0.000 0.269 34 T C 1.036 175.675 174.700 -0.102 0.000 1.050 34 T CA 3.592 65.620 62.100 -0.119 0.000 1.137 34 T CB -0.319 68.464 68.868 -0.140 0.000 0.860 34 T HN 0.095 8.238 8.240 -0.161 0.000 0.468 35 H N -1.291 117.688 119.070 -0.152 0.000 2.330 35 H HA -0.274 4.200 4.556 -0.137 0.000 0.290 35 H C 0.973 176.260 175.328 -0.067 0.000 1.111 35 H CA 2.554 58.520 56.048 -0.136 0.000 1.226 35 H CB -0.145 29.519 29.762 -0.162 0.000 1.355 35 H HN -0.589 7.476 8.280 -0.318 0.024 0.485 36 T N -1.557 113.042 114.554 0.075 0.000 2.794 36 T HA -0.135 4.238 4.350 0.037 0.000 0.304 36 T C -0.340 174.369 174.700 0.016 0.000 0.973 36 T CA 0.709 62.830 62.100 0.035 0.000 0.972 36 T CB -0.464 68.416 68.868 0.020 0.000 0.952 36 T HN -0.618 7.659 8.240 0.068 0.004 0.509 37 G N 7.908 116.718 108.800 0.016 0.000 2.313 37 G HA2 -0.139 3.825 3.960 0.007 0.000 0.098 37 G HA3 -0.139 3.822 3.960 0.003 0.000 0.098 37 G C -1.271 173.636 174.900 0.012 0.000 1.736 37 G CA 0.226 45.331 45.100 0.008 0.000 1.073 37 G HN -0.299 8.006 8.290 0.024 0.000 0.293 38 E N 3.249 123.455 120.200 0.011 0.000 2.918 38 E HA -0.250 4.107 4.350 0.012 0.000 0.232 38 E C 0.085 176.698 176.600 0.021 0.000 1.073 38 E CA -0.440 55.969 56.400 0.015 0.000 0.949 38 E CB -0.161 29.549 29.700 0.018 0.000 0.937 38 E HN -0.013 8.351 8.360 0.006 0.000 0.536 39 S N 3.185 118.895 115.700 0.017 0.000 2.887 39 S HA -0.226 4.254 4.470 0.017 0.000 0.337 39 S C -0.224 174.389 174.600 0.022 0.000 1.209 39 S CA 0.966 59.176 58.200 0.017 0.000 1.186 39 S CB 0.244 63.452 63.200 0.013 0.000 0.925 39 S HN 0.145 8.463 8.310 0.013 0.000 0.522 40 G N 5.496 114.312 108.800 0.027 0.000 3.064 40 G HA2 0.114 4.090 3.960 0.027 0.000 0.151 40 G HA3 0.114 4.098 3.960 0.040 0.000 0.151 40 G C -2.598 172.320 174.900 0.030 0.000 1.489 40 G CA 0.207 45.326 45.100 0.031 0.000 1.066 40 G HN 0.264 8.570 8.290 0.026 0.000 0.740 41 P HA 0.087 4.523 4.420 0.026 0.000 0.271 41 P C -0.762 176.549 177.300 0.018 0.000 1.216 41 P CA -0.367 62.751 63.100 0.030 0.000 0.771 41 P CB 0.713 32.437 31.700 0.041 0.000 0.864 42 S N 1.498 117.204 115.700 0.011 0.000 2.443 42 S HA -0.050 4.424 4.470 0.007 0.000 0.284 42 S C 0.971 175.570 174.600 -0.001 0.000 1.206 42 S CA -0.279 57.924 58.200 0.005 0.000 1.074 42 S CB 0.442 63.645 63.200 0.004 0.000 0.963 42 S HN 0.063 8.380 8.310 0.012 0.000 0.501 43 S N 5.554 121.253 115.700 -0.003 0.000 2.378 43 S HA -0.249 4.210 4.470 -0.018 0.000 0.229 43 S C 0.261 174.853 174.600 -0.013 0.000 1.052 43 S CA 1.308 59.501 58.200 -0.011 0.000 1.084 43 S CB 0.547 63.742 63.200 -0.008 0.000 0.950 43 S HN 0.613 8.924 8.310 0.001 0.000 0.440 44 G N 0.000 108.795 108.800 -0.008 0.000 0.000 44 G HA2 0.000 nan 3.960 nan 0.000 0.000 44 G HA3 0.000 3.954 3.960 -0.010 0.000 0.000 44 G CA 0.000 45.096 45.100 -0.007 0.000 0.000 44 G HN 0.000 8.290 8.290 -0.005 -0.003 0.000