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 2enc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSGE KPFKCEECGK GFYTNSQCYS HQRSHSGEKP SGPSSG 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 3.954 3.960 -0.009 0.000 0.244 1 G C 0.000 174.894 174.900 -0.010 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 S N 0.153 115.847 115.700 -0.010 0.000 2.625 2 S HA 0.692 5.156 4.470 -0.010 0.000 0.271 2 S C -1.860 172.734 174.600 -0.010 0.000 1.161 2 S CA -0.192 58.002 58.200 -0.009 0.000 0.820 2 S CB 1.981 65.176 63.200 -0.008 0.000 1.137 2 S HN 0.530 8.834 8.310 -0.010 0.000 0.470 3 S N 0.638 116.332 115.700 -0.009 0.000 2.615 3 S HA 0.281 4.746 4.470 -0.009 0.000 0.269 3 S C -1.788 172.806 174.600 -0.009 0.000 1.161 3 S CA 0.354 58.548 58.200 -0.010 0.000 0.817 3 S CB 0.904 64.096 63.200 -0.013 0.000 1.131 3 S HN 0.405 8.710 8.310 -0.009 0.000 0.467 4 G N 0.611 109.406 108.800 -0.008 0.000 2.645 4 G HA2 0.031 3.987 3.960 -0.007 0.000 0.210 4 G HA3 0.031 3.987 3.960 -0.006 0.000 0.210 4 G C 0.347 175.243 174.900 -0.007 0.000 1.304 4 G CA 0.764 45.859 45.100 -0.007 0.000 0.556 4 G HN -0.060 8.225 8.290 -0.009 0.000 1.003 5 S N 2.729 118.425 115.700 -0.008 0.000 3.122 5 S HA 0.136 4.602 4.470 -0.007 0.000 0.249 5 S C -1.314 173.279 174.600 -0.011 0.000 1.334 5 S CA 0.387 58.582 58.200 -0.008 0.000 1.251 5 S CB -0.432 62.764 63.200 -0.006 0.000 1.034 5 S HN 0.233 8.539 8.310 -0.007 0.000 0.478 6 S N -0.902 114.790 115.700 -0.012 0.000 2.552 6 S HA 0.108 4.567 4.470 -0.018 0.000 0.272 6 S C -0.547 174.044 174.600 -0.016 0.000 1.150 6 S CA -0.405 57.785 58.200 -0.017 0.000 0.849 6 S CB 1.434 64.621 63.200 -0.021 0.000 1.113 6 S HN -0.539 7.656 8.310 -0.011 0.108 0.458 7 G N 0.050 108.839 108.800 -0.020 0.000 2.760 7 G HA2 0.162 4.116 3.960 -0.011 0.000 0.214 7 G HA3 0.162 4.114 3.960 -0.014 0.000 0.214 7 G C -0.234 174.655 174.900 -0.018 0.000 1.212 7 G CA 0.137 45.227 45.100 -0.015 0.000 0.858 7 G HN 0.047 8.323 8.290 -0.025 0.000 0.611 8 S N 2.671 118.354 115.700 -0.028 0.000 2.887 8 S HA -0.102 4.360 4.470 -0.015 0.000 0.337 8 S C 1.527 176.109 174.600 -0.029 0.000 1.209 8 S CA 0.080 58.261 58.200 -0.033 0.000 1.186 8 S CB 0.491 63.649 63.200 -0.070 0.000 0.925 8 S HN -0.225 8.064 8.310 -0.035 0.000 0.522 9 G N 6.944 115.736 108.800 -0.013 0.000 2.662 9 G HA2 -0.074 3.876 3.960 -0.016 0.000 0.215 9 G HA3 -0.074 3.882 3.960 -0.005 0.000 0.215 9 G C -0.489 174.401 174.900 -0.016 0.000 1.310 9 G CA 0.490 45.583 45.100 -0.012 0.000 0.849 9 G HN 0.188 8.476 8.290 -0.003 0.000 0.568 10 E N 0.173 120.371 120.200 -0.004 0.000 2.312 10 E HA 0.140 4.480 4.350 -0.017 0.000 0.267 10 E C -1.156 175.455 176.600 0.018 0.000 0.894 10 E CA -0.348 56.049 56.400 -0.005 0.000 0.773 10 E CB 1.562 31.259 29.700 -0.006 0.000 1.241 10 E HN -0.082 8.281 8.360 0.006 0.000 0.432 11 K N 2.406 122.816 120.400 0.017 0.000 2.482 11 K HA 0.360 4.749 4.320 0.115 0.000 0.257 11 K C -1.914 174.716 176.600 0.050 0.000 0.969 11 K CA -2.264 54.066 56.287 0.072 0.000 0.842 11 K CB 1.494 34.028 32.500 0.056 0.000 1.359 11 K HN 0.146 8.393 8.250 -0.005 0.000 0.441 12 P HA -0.076 4.228 4.420 -0.194 0.000 0.230 12 P C -1.104 175.905 177.300 -0.484 0.000 1.158 12 P CA 1.027 64.084 63.100 -0.071 0.000 0.769 12 P CB 0.455 32.300 31.700 0.242 0.000 0.807 13 F N -2.191 117.833 119.950 0.124 0.000 2.839 13 F HA 0.155 4.752 4.527 0.116 0.000 0.344 13 F C -2.247 173.693 175.800 0.233 0.000 1.242 13 F CA -0.759 57.334 58.000 0.154 0.000 1.091 13 F CB 2.772 41.871 39.000 0.166 0.000 1.374 13 F HN -0.799 7.618 8.300 0.296 0.061 0.553 14 K N 0.371 120.961 120.400 0.316 0.000 2.443 14 K HA 0.518 5.147 4.320 0.390 -0.075 0.251 14 K C -1.584 175.205 176.600 0.315 0.000 0.972 14 K CA -2.588 53.870 56.287 0.285 0.000 0.833 14 K CB 3.111 35.642 32.500 0.052 0.000 1.317 14 K HN -0.505 7.867 8.250 0.202 0.000 0.441 15 C N 2.591 122.114 119.300 0.372 0.000 2.676 15 C HA 0.069 4.699 4.460 0.284 0.000 0.416 15 C C 1.416 176.475 174.990 0.114 0.000 1.299 15 C CA 0.559 59.757 59.018 0.300 0.000 2.048 15 C CB 1.424 29.410 27.740 0.409 0.000 2.713 15 C HN 0.301 8.613 8.230 0.316 0.107 0.624 16 E N 5.501 125.729 120.200 0.046 0.000 2.340 16 E HA -0.122 4.224 4.350 -0.006 0.000 0.194 16 E C 0.021 176.574 176.600 -0.078 0.000 0.996 16 E CA 2.187 58.576 56.400 -0.019 0.000 0.869 16 E CB 0.202 29.880 29.700 -0.037 0.000 0.835 16 E HN 0.523 8.912 8.360 0.049 0.000 0.493 17 E N -0.007 120.095 120.200 -0.163 0.000 2.014 17 E HA -0.138 4.057 4.350 -0.259 0.000 0.190 17 E C 0.941 177.410 176.600 -0.218 0.000 0.980 17 E CA 1.872 58.058 56.400 -0.356 0.000 0.807 17 E CB 0.409 29.454 29.700 -1.091 0.000 0.770 17 E HN 0.068 8.326 8.360 -0.115 0.033 0.451 18 C N -4.986 114.251 119.300 -0.104 0.000 2.480 18 C HA 0.363 4.825 4.460 0.003 0.000 0.304 18 C C 0.739 175.741 174.990 0.021 0.000 1.399 18 C CA -0.077 58.959 59.018 0.031 0.000 1.900 18 C CB 2.516 30.370 27.740 0.190 0.000 2.194 18 C HN -0.127 8.068 8.230 -0.059 0.000 0.550 19 G N 0.335 109.156 108.800 0.035 0.000 2.174 19 G HA2 -0.267 3.931 3.960 0.007 0.000 0.140 19 G HA3 -0.267 3.680 3.960 -0.023 0.000 0.140 19 G C -0.801 174.045 174.900 -0.089 0.000 1.031 19 G CA -0.499 44.595 45.100 -0.011 0.000 0.728 19 G HN -0.114 8.233 8.290 0.095 0.000 0.496 20 K N 0.217 120.527 120.400 -0.150 0.000 2.393 20 K HA -0.187 3.904 4.320 -0.381 0.000 0.264 20 K C 0.005 176.189 176.600 -0.692 0.000 0.979 20 K CA 0.823 56.824 56.287 -0.477 0.000 0.893 20 K CB 0.985 32.998 32.500 -0.812 0.000 0.967 20 K HN -0.700 7.531 8.250 -0.031 0.000 0.521 21 G N -0.592 107.632 108.800 -0.960 0.000 2.388 21 G HA2 0.608 4.265 3.960 -0.505 0.000 0.330 21 G HA3 0.608 4.237 3.960 -0.551 0.000 0.330 21 G C -1.658 172.474 174.900 -1.280 0.000 1.142 21 G CA -0.687 43.924 45.100 -0.815 0.000 0.908 21 G HN 0.058 7.813 8.290 -0.892 0.000 0.473 22 F N 0.702 120.520 119.950 -0.219 0.000 2.685 22 F HA 0.217 4.482 4.527 -0.437 0.000 0.315 22 F C -1.545 174.141 175.800 -0.191 0.000 1.126 22 F CA -1.186 56.656 58.000 -0.263 0.000 0.950 22 F CB 3.833 42.792 39.000 -0.069 0.000 1.360 22 F HN -0.027 8.165 8.300 -0.180 0.000 0.469 23 Y N -2.392 118.066 120.300 0.263 0.000 2.589 23 Y HA 0.085 4.781 4.550 0.244 0.000 0.271 23 Y C -0.128 175.766 175.900 -0.009 0.000 1.107 23 Y CA -0.135 58.064 58.100 0.165 0.000 1.273 23 Y CB 1.843 40.361 38.460 0.096 0.000 1.266 23 Y HN 0.392 8.762 8.280 0.151 0.000 0.504 24 T N -5.478 109.083 114.554 0.012 0.000 2.841 24 T HA 0.154 4.210 4.350 -0.491 0.000 0.283 24 T C 0.822 175.257 174.700 -0.442 0.000 1.000 24 T CA -3.397 58.529 62.100 -0.291 0.000 0.977 24 T CB 3.045 71.842 68.868 -0.118 0.000 0.979 24 T HN -1.006 7.301 8.240 0.111 0.000 0.446 25 N N 5.521 123.759 118.700 -0.770 0.000 2.036 25 N HA -0.516 4.012 4.740 -0.355 0.000 0.199 25 N C 1.714 177.115 175.510 -0.182 0.000 1.036 25 N CA 3.923 56.711 53.050 -0.436 0.000 0.870 25 N CB -0.416 37.908 38.487 -0.273 0.000 1.055 25 N HN 0.764 8.533 8.380 -1.018 0.000 0.436 26 S N -0.809 114.801 115.700 -0.151 0.000 2.381 26 S HA -0.361 4.072 4.470 -0.062 0.000 0.230 26 S C 2.140 176.675 174.600 -0.107 0.000 1.052 26 S CA 3.479 61.622 58.200 -0.095 0.000 1.068 26 S CB -0.797 62.348 63.200 -0.091 0.000 0.918 26 S HN 0.055 8.257 8.310 -0.180 0.000 0.448 27 Q N 0.448 120.160 119.800 -0.146 0.000 2.002 27 Q HA -0.325 3.949 4.340 -0.111 0.000 0.204 27 Q C 2.189 177.866 176.000 -0.538 0.000 0.988 27 Q CA 2.864 58.554 55.803 -0.188 0.000 0.843 27 Q CB -0.172 28.534 28.738 -0.054 0.000 0.908 27 Q HN -0.680 7.429 8.270 -0.138 0.078 0.420 28 C N -0.258 118.566 119.300 -0.794 0.000 2.363 28 C HA -0.443 1.783 4.460 -3.723 0.000 0.274 28 C C 1.682 176.302 174.990 -0.617 0.000 1.183 28 C CA 3.792 62.005 59.018 -1.343 0.000 1.771 28 C CB -1.663 25.852 27.740 -0.376 0.000 2.059 28 C HN -0.380 7.583 8.230 -0.445 0.000 0.455 29 Y N 0.354 120.457 120.300 -0.328 0.000 2.097 29 Y HA -0.453 4.043 4.550 -0.091 0.000 0.282 29 Y C 1.860 177.683 175.900 -0.130 0.000 1.152 29 Y CA 2.880 60.889 58.100 -0.152 0.000 1.136 29 Y CB -0.549 37.852 38.460 -0.099 0.000 0.975 29 Y HN -0.233 8.004 8.280 -0.075 -0.002 0.498 30 S N -1.438 114.329 115.700 0.111 0.000 2.390 30 S HA -0.611 3.899 4.470 0.067 0.000 0.234 30 S C 2.246 176.894 174.600 0.079 0.000 1.063 30 S CA 3.857 62.093 58.200 0.060 0.000 1.108 30 S CB -0.079 63.119 63.200 -0.003 0.000 0.975 30 S HN -0.317 8.013 8.310 0.033 0.000 0.442 31 H N 0.622 119.657 119.070 -0.059 0.000 2.326 31 H HA -0.238 4.346 4.556 0.047 0.000 0.301 31 H C 2.347 177.711 175.328 0.060 0.000 1.081 31 H CA 2.925 58.996 56.048 0.038 0.000 1.334 31 H CB 0.149 30.040 29.762 0.215 0.000 1.385 31 H HN -0.674 7.599 8.280 -0.021 -0.005 0.504 32 Q N -0.514 119.353 119.800 0.113 0.000 2.197 32 Q HA -0.466 4.071 4.340 0.328 0.000 0.211 32 Q C 2.861 178.860 176.000 -0.002 0.000 0.993 32 Q CA 3.186 59.047 55.803 0.098 0.000 0.883 32 Q CB -0.295 28.392 28.738 -0.085 0.000 0.916 32 Q HN -0.226 8.078 8.270 0.156 0.059 0.418 33 R N -1.449 119.063 120.500 0.021 0.000 2.112 33 R HA -0.380 4.015 4.340 0.092 0.000 0.242 33 R C 2.421 178.675 176.300 -0.076 0.000 1.137 33 R CA 2.758 58.879 56.100 0.034 0.000 0.944 33 R CB -0.850 29.488 30.300 0.063 0.000 0.857 33 R HN -0.099 8.198 8.270 0.083 0.022 0.435 34 S N -0.534 115.035 115.700 -0.219 0.000 2.409 34 S HA -0.293 4.062 4.470 -0.192 0.000 0.237 34 S C 1.637 176.050 174.600 -0.312 0.000 1.060 34 S CA 3.073 61.084 58.200 -0.314 0.000 1.052 34 S CB -0.496 62.397 63.200 -0.511 0.000 0.871 34 S HN -0.005 8.083 8.310 -0.235 0.081 0.465 35 H N 3.838 122.828 119.070 -0.134 0.000 3.262 35 H HA 0.072 4.590 4.556 -0.064 0.000 0.270 35 H C -1.538 173.762 175.328 -0.047 0.000 1.431 35 H CA -0.404 55.597 56.048 -0.079 0.000 1.237 35 H CB -1.890 27.829 29.762 -0.071 0.000 1.443 35 H HN -0.446 7.523 8.280 -0.279 0.143 0.609 36 S N -0.969 114.745 115.700 0.023 0.000 2.605 36 S HA 0.082 4.572 4.470 0.034 0.000 0.279 36 S C -1.277 173.326 174.600 0.004 0.000 1.166 36 S CA -0.346 57.868 58.200 0.024 0.000 0.975 36 S CB 2.372 65.592 63.200 0.033 0.000 1.111 36 S HN -0.365 7.815 8.310 -0.031 0.112 0.465 37 G N 2.340 111.144 108.800 0.008 0.000 2.645 37 G HA2 0.166 4.124 3.960 -0.003 0.000 0.210 37 G HA3 0.166 4.125 3.960 -0.001 0.000 0.210 37 G C -0.489 174.414 174.900 0.005 0.000 1.304 37 G CA 0.716 45.816 45.100 0.001 0.000 0.556 37 G HN -0.020 8.279 8.290 0.014 0.000 1.003 38 E N 1.775 121.979 120.200 0.008 0.000 1.999 38 E HA 0.161 4.514 4.350 0.005 0.000 0.296 38 E C -1.065 175.541 176.600 0.009 0.000 1.187 38 E CA -0.047 56.357 56.400 0.007 0.000 1.229 38 E CB -1.481 28.223 29.700 0.007 0.000 1.131 38 E HN 0.185 8.551 8.360 0.010 0.000 0.478 39 K N 2.044 122.449 120.400 0.009 0.000 2.557 39 K HA 0.232 4.558 4.320 0.010 0.000 0.261 39 K C -2.548 174.057 176.600 0.008 0.000 0.932 39 K CA -2.000 54.293 56.287 0.011 0.000 0.829 39 K CB 1.746 34.256 32.500 0.016 0.000 1.358 39 K HN -0.326 7.882 8.250 0.007 0.046 0.430 40 P HA 0.111 4.533 4.420 0.004 0.000 0.272 40 P C -1.170 176.134 177.300 0.006 0.000 1.223 40 P CA -0.444 62.659 63.100 0.006 0.000 0.784 40 P CB 0.613 32.316 31.700 0.005 0.000 0.923 41 S N 0.465 116.167 115.700 0.003 0.000 2.566 41 S HA 0.197 4.669 4.470 0.003 0.000 0.324 41 S C -0.531 174.069 174.600 -0.001 0.000 1.081 41 S CA -0.842 57.359 58.200 0.001 0.000 1.105 41 S CB 1.547 64.746 63.200 -0.001 0.000 0.981 41 S HN -0.090 8.221 8.310 0.002 0.000 0.464 42 G N 5.843 114.643 108.800 -0.001 0.000 2.543 42 G HA2 0.178 4.136 3.960 -0.003 0.000 0.221 42 G HA3 0.178 4.137 3.960 -0.002 0.000 0.221 42 G C -1.062 173.834 174.900 -0.006 0.000 1.902 42 G CA 0.322 45.420 45.100 -0.003 0.000 0.838 42 G HN 0.617 8.907 8.290 0.000 0.000 0.650 43 P HA 0.112 4.525 4.420 -0.012 0.000 0.234 43 P C -1.106 176.184 177.300 -0.017 0.000 1.167 43 P CA 1.219 64.311 63.100 -0.012 0.000 0.763 43 P CB 0.450 32.142 31.700 -0.014 0.000 0.835 44 S N -0.970 114.720 115.700 -0.015 0.000 2.542 44 S HA 0.095 4.552 4.470 -0.020 0.000 0.276 44 S C -2.221 172.371 174.600 -0.013 0.000 1.148 44 S CA -0.730 57.458 58.200 -0.019 0.000 0.886 44 S CB 2.737 65.919 63.200 -0.031 0.000 1.109 44 S HN -0.476 7.748 8.310 -0.011 0.079 0.458 45 S N 0.525 116.217 115.700 -0.013 0.000 2.547 45 S HA 0.302 4.768 4.470 -0.006 0.000 0.281 45 S C -0.248 174.345 174.600 -0.011 0.000 1.118 45 S CA -0.885 57.309 58.200 -0.009 0.000 0.947 45 S CB 2.016 65.211 63.200 -0.008 0.000 1.053 45 S HN -0.051 8.249 8.310 -0.016 0.000 0.482 46 G N 0.000 108.795 108.800 -0.008 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 46 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 46 G HN 0.000 8.287 8.290 -0.005 0.000 0.925