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 2a28_1_C DATA FIRST_RESID 1 DATA SEQUENCE GAMEAIYAYE AQGDDEISID PGDIITVIRG DDGSGWTYGE CDGLKGLFPT DATA SEQUENCE SYCK 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.921 174.900 0.035 0.000 0.946 1 G CA 0.000 45.118 45.100 0.031 0.000 0.502 2 A N 1.693 124.530 122.820 0.029 0.000 2.469 2 A HA 0.971 5.291 4.320 0.001 0.000 0.299 2 A C -0.289 177.314 177.584 0.032 0.000 1.098 2 A CA -0.711 51.339 52.037 0.021 0.000 0.737 2 A CB 1.619 20.618 19.000 -0.001 0.000 1.312 2 A HN 0.782 nan 8.150 nan 0.000 0.414 3 M N 0.363 119.979 119.600 0.027 0.000 2.761 3 M HA 0.558 5.038 4.480 0.001 0.000 0.305 3 M C -0.473 175.815 176.300 -0.020 0.000 1.235 3 M CA -0.413 54.908 55.300 0.035 0.000 0.850 3 M CB 2.227 34.900 32.600 0.121 0.000 1.744 3 M HN 0.817 nan 8.290 nan 0.000 0.480 4 E N 0.735 120.930 120.200 -0.009 0.000 2.224 4 E HA 0.623 4.974 4.350 0.001 0.000 0.265 4 E C -1.360 175.228 176.600 -0.020 0.000 0.878 4 E CA -0.651 55.729 56.400 -0.033 0.000 0.759 4 E CB 1.990 31.672 29.700 -0.030 0.000 1.164 4 E HN 0.778 nan 8.360 nan 0.000 0.414 5 A N 4.226 127.025 122.820 -0.035 0.000 2.498 5 A HA 0.221 4.541 4.320 0.001 0.000 0.239 5 A C 0.862 178.429 177.584 -0.029 0.000 1.068 5 A CA 0.064 52.106 52.037 0.009 0.000 0.766 5 A CB -0.173 18.838 19.000 0.018 0.000 1.003 5 A HN 0.740 nan 8.150 nan 0.000 0.497 6 I N -2.076 118.459 120.570 -0.059 0.000 4.227 6 I HA 0.444 4.615 4.170 0.001 0.000 0.334 6 I C -0.483 175.303 176.117 -0.552 0.000 1.341 6 I CA -0.277 60.852 61.300 -0.286 0.000 1.123 6 I CB 0.085 37.871 38.000 -0.357 0.000 1.097 6 I HN 0.529 nan 8.210 nan 0.000 0.399 7 Y N 1.373 121.704 120.300 0.053 0.000 2.588 7 Y HA 0.755 5.306 4.550 0.001 0.000 0.343 7 Y C 0.080 176.103 175.900 0.205 0.000 1.065 7 Y CA -1.189 56.937 58.100 0.043 0.000 1.038 7 Y CB 1.839 40.189 38.460 -0.182 0.000 1.297 7 Y HN -0.002 nan 8.280 nan 0.000 0.467 8 A N 1.474 124.524 122.820 0.383 0.000 2.354 8 A HA 0.510 4.831 4.320 0.001 0.000 0.269 8 A C -1.902 175.981 177.584 0.499 0.000 1.109 8 A CA -0.157 52.077 52.037 0.328 0.000 0.800 8 A CB 0.091 19.209 19.000 0.198 0.000 1.045 8 A HN 0.636 nan 8.150 nan 0.000 0.489 9 Y N 1.120 121.563 120.300 0.239 0.000 2.421 9 Y HA 0.441 4.992 4.550 0.002 0.000 0.339 9 Y C -0.284 175.672 175.900 0.092 0.000 0.996 9 Y CA -0.738 57.445 58.100 0.138 0.000 1.046 9 Y CB 1.514 39.898 38.460 -0.126 0.000 1.226 9 Y HN 0.758 nan 8.280 nan 0.000 0.445 10 E N 5.556 125.360 120.200 -0.660 0.000 2.146 10 E HA 0.598 4.948 4.350 0.001 0.000 0.282 10 E C -0.815 175.343 176.600 -0.736 0.000 0.989 10 E CA -0.686 55.427 56.400 -0.478 0.000 0.799 10 E CB 1.196 30.739 29.700 -0.262 0.000 1.088 10 E HN 0.897 nan 8.360 nan 0.000 0.397 11 A N 4.737 127.380 122.820 -0.295 0.000 2.531 11 A HA -0.005 4.315 4.320 0.001 0.000 0.236 11 A C 0.153 177.695 177.584 -0.069 0.000 1.062 11 A CA 0.234 52.235 52.037 -0.059 0.000 0.760 11 A CB 0.334 19.375 19.000 0.069 0.000 0.995 11 A HN 0.750 nan 8.150 nan 0.000 0.501 12 Q N 1.067 120.895 119.800 0.046 0.000 2.788 12 Q HA 0.471 4.812 4.340 0.001 0.000 0.261 12 Q C 0.074 176.087 176.000 0.022 0.000 1.029 12 Q CA 0.524 56.348 55.803 0.036 0.000 0.848 12 Q CB 1.053 29.845 28.738 0.089 0.000 1.185 12 Q HN 1.568 nan 8.270 nan 0.000 0.482 13 G N 1.596 110.401 108.800 0.009 0.000 2.484 13 G HA2 -0.188 3.773 3.960 0.001 0.000 0.685 13 G HA3 -0.188 3.773 3.960 0.001 0.000 0.685 13 G C 0.021 174.926 174.900 0.007 0.000 1.294 13 G CA -0.279 44.818 45.100 -0.005 0.000 0.879 13 G HN 0.426 nan 8.290 nan 0.000 0.646 14 D N 0.032 120.433 120.400 0.001 0.000 2.219 14 D HA -0.100 4.541 4.640 0.001 0.000 0.205 14 D C 1.657 177.973 176.300 0.026 0.000 0.970 14 D CA 1.857 55.865 54.000 0.013 0.000 0.851 14 D CB -0.113 40.691 40.800 0.006 0.000 0.943 14 D HN 0.524 nan 8.370 nan 0.000 0.488 15 D N -0.245 120.159 120.400 0.006 0.000 2.349 15 D HA -0.026 4.615 4.640 0.001 0.000 0.224 15 D C 0.044 176.371 176.300 0.044 0.000 1.029 15 D CA 0.113 54.123 54.000 0.017 0.000 0.879 15 D CB -0.246 40.528 40.800 -0.044 0.000 0.906 15 D HN 0.335 nan 8.370 nan 0.000 0.528 16 E N 0.017 120.254 120.200 0.061 0.000 2.263 16 E HA 0.589 4.940 4.350 0.001 0.000 0.264 16 E C -0.113 176.595 176.600 0.179 0.000 0.923 16 E CA -1.062 55.426 56.400 0.147 0.000 0.802 16 E CB 2.540 32.350 29.700 0.184 0.000 1.228 16 E HN 0.194 nan 8.360 nan 0.000 0.417 17 I N -2.113 118.606 120.570 0.250 0.000 2.603 17 I HA 0.528 4.699 4.170 0.001 0.000 0.300 17 I C -0.298 175.966 176.117 0.245 0.000 1.017 17 I CA -0.888 60.522 61.300 0.183 0.000 1.098 17 I CB 2.084 40.153 38.000 0.115 0.000 1.279 17 I HN 0.171 nan 8.210 nan 0.000 0.437 18 S N 5.420 121.205 115.700 0.141 0.000 2.565 18 S HA 0.689 5.160 4.470 0.001 0.000 0.274 18 S C -0.136 174.525 174.600 0.102 0.000 1.309 18 S CA -0.546 57.724 58.200 0.117 0.000 1.043 18 S CB 0.802 64.020 63.200 0.031 0.000 0.939 18 S HN 0.607 nan 8.310 nan 0.000 0.504 19 I N -0.632 120.019 120.570 0.134 0.000 2.865 19 I HA 0.702 4.873 4.170 0.001 0.000 0.302 19 I C -1.442 174.740 176.117 0.110 0.000 1.140 19 I CA -0.931 60.420 61.300 0.084 0.000 1.021 19 I CB 2.410 40.442 38.000 0.054 0.000 1.233 19 I HN 0.285 nan 8.210 nan 0.000 0.427 20 D N 3.508 123.947 120.400 0.065 0.000 2.527 20 D HA 0.441 5.082 4.640 0.001 0.000 0.233 20 D C -2.762 173.562 176.300 0.041 0.000 1.063 20 D CA -1.192 52.847 54.000 0.066 0.000 0.880 20 D CB 2.406 43.227 40.800 0.035 0.000 1.457 20 D HN 0.301 nan 8.370 nan 0.000 0.475 21 P HA 0.073 nan 4.420 nan 0.000 0.261 21 P C 0.871 178.156 177.300 -0.025 0.000 1.173 21 P CA 0.914 64.003 63.100 -0.017 0.000 0.760 21 P CB 0.377 32.053 31.700 -0.041 0.000 0.783 22 G N 1.956 110.733 108.800 -0.038 0.000 2.195 22 G HA2 -0.197 3.764 3.960 0.001 0.000 0.246 22 G HA3 -0.197 3.764 3.960 0.001 0.000 0.246 22 G C -0.019 174.858 174.900 -0.038 0.000 0.984 22 G CA -0.315 44.762 45.100 -0.038 0.000 0.633 22 G HN 0.490 nan 8.290 nan 0.000 0.525 23 D N 0.872 121.249 120.400 -0.039 0.000 2.414 23 D HA 0.400 5.041 4.640 0.001 0.000 0.242 23 D C 0.862 177.116 176.300 -0.077 0.000 1.129 23 D CA 0.132 54.099 54.000 -0.056 0.000 0.885 23 D CB 0.698 41.459 40.800 -0.065 0.000 1.198 23 D HN 0.117 nan 8.370 nan 0.000 0.437 24 I N 2.971 123.495 120.570 -0.077 0.000 2.359 24 I HA 0.327 4.498 4.170 0.001 0.000 0.294 24 I C 0.270 176.314 176.117 -0.121 0.000 0.987 24 I CA -0.548 60.702 61.300 -0.082 0.000 1.225 24 I CB 0.817 38.784 38.000 -0.055 0.000 1.366 24 I HN 0.182 nan 8.210 nan 0.000 0.466 25 I N 4.720 125.199 120.570 -0.151 0.000 2.447 25 I HA 0.232 4.403 4.170 0.001 0.000 0.287 25 I C 0.285 176.338 176.117 -0.106 0.000 1.023 25 I CA -0.432 60.736 61.300 -0.219 0.000 1.083 25 I CB 1.895 39.580 38.000 -0.525 0.000 1.245 25 I HN 0.407 nan 8.210 nan 0.000 0.434 26 T N 5.442 119.950 114.554 -0.076 0.000 2.799 26 T HA 0.216 4.566 4.350 0.001 0.000 0.296 26 T C 0.193 174.908 174.700 0.026 0.000 0.947 26 T CA -0.272 61.816 62.100 -0.020 0.000 1.141 26 T CB 0.592 69.445 68.868 -0.026 0.000 0.891 26 T HN 0.213 nan 8.240 nan 0.000 0.533 27 V N 6.044 126.001 119.914 0.073 0.000 2.455 27 V HA 0.194 4.315 4.120 0.001 0.000 0.273 27 V C 1.118 177.269 176.094 0.094 0.000 1.045 27 V CA 0.079 62.455 62.300 0.128 0.000 0.976 27 V CB 0.635 32.539 31.823 0.134 0.000 0.993 27 V HN 0.860 nan 8.190 nan 0.000 0.475 28 I N 3.447 124.082 120.570 0.109 0.000 3.039 28 I HA 0.254 4.425 4.170 0.001 0.000 0.270 28 I C 1.165 177.402 176.117 0.200 0.000 1.150 28 I CA 0.458 61.848 61.300 0.150 0.000 1.448 28 I CB 0.266 38.376 38.000 0.182 0.000 1.197 28 I HN 0.444 nan 8.210 nan 0.000 0.450 29 R N 1.376 122.020 120.500 0.241 0.000 2.502 29 R HA 0.419 4.759 4.340 0.001 0.000 0.298 29 R C -0.549 175.820 176.300 0.114 0.000 1.018 29 R CA -0.407 55.792 56.100 0.165 0.000 0.899 29 R CB 1.679 32.072 30.300 0.154 0.000 1.181 29 R HN 0.153 nan 8.270 nan 0.000 0.444 30 G N 1.872 110.713 108.800 0.068 0.000 2.569 30 G HA2 -0.038 3.923 3.960 0.001 0.000 0.249 30 G HA3 -0.038 3.923 3.960 0.001 0.000 0.249 30 G C -0.314 174.593 174.900 0.013 0.000 1.216 30 G CA -0.287 44.833 45.100 0.034 0.000 0.845 30 G HN 0.640 nan 8.290 nan 0.000 0.568 31 D N -0.012 120.376 120.400 -0.020 0.000 2.493 31 D HA -0.024 4.617 4.640 0.001 0.000 0.240 31 D C 0.867 177.165 176.300 -0.004 0.000 1.142 31 D CA -0.205 53.781 54.000 -0.023 0.000 0.872 31 D CB 0.983 41.745 40.800 -0.064 0.000 1.173 31 D HN 0.427 nan 8.370 nan 0.000 0.467 32 D N 2.306 122.710 120.400 0.007 0.000 2.363 32 D HA 0.149 4.790 4.640 0.001 0.000 0.214 32 D C 1.236 177.541 176.300 0.008 0.000 1.093 32 D CA 0.321 54.326 54.000 0.008 0.000 0.837 32 D CB 0.372 41.178 40.800 0.010 0.000 0.948 32 D HN 0.584 nan 8.370 nan 0.000 0.507 33 G N 0.586 109.390 108.800 0.007 0.000 2.421 33 G HA2 -0.281 3.680 3.960 0.001 0.000 0.188 33 G HA3 -0.281 3.680 3.960 0.001 0.000 0.188 33 G C 1.124 176.037 174.900 0.022 0.000 1.001 33 G CA 0.408 45.512 45.100 0.007 0.000 0.693 33 G HN 0.461 nan 8.290 nan 0.000 0.479 34 S N 0.305 116.036 115.700 0.053 0.000 2.489 34 S HA 0.397 4.868 4.470 0.001 0.000 0.228 34 S C 2.192 176.867 174.600 0.124 0.000 0.995 34 S CA 1.701 59.973 58.200 0.120 0.000 0.934 34 S CB 0.178 63.496 63.200 0.197 0.000 0.771 34 S HN 2.367 nan 8.310 nan 0.000 0.522 35 G N -0.594 108.195 108.800 -0.018 0.000 2.179 35 G HA2 -0.203 3.757 3.960 0.001 0.000 0.220 35 G HA3 -0.203 3.757 3.960 0.001 0.000 0.220 35 G C -0.356 174.216 174.900 -0.547 0.000 0.990 35 G CA -0.187 44.754 45.100 -0.266 0.000 0.646 35 G HN 0.489 nan 8.290 nan 0.000 0.517 36 W N 0.435 121.630 121.300 -0.175 0.000 2.819 36 W HA 0.693 5.354 4.660 0.000 0.000 0.337 36 W C 0.082 176.410 176.519 -0.318 0.000 1.077 36 W CA -0.621 56.563 57.345 -0.269 0.000 1.226 36 W CB 1.870 31.217 29.460 -0.188 0.000 1.419 36 W HN 0.079 nan 8.180 nan 0.000 0.502 37 T N 2.081 116.399 114.554 -0.393 0.000 2.859 37 T HA 0.243 4.594 4.350 0.001 0.000 0.281 37 T C -1.567 172.969 174.700 -0.274 0.000 1.005 37 T CA -0.451 61.381 62.100 -0.446 0.000 1.025 37 T CB 0.890 69.282 68.868 -0.793 0.000 0.977 37 T HN 0.194 nan 8.240 nan 0.000 0.458 38 Y N 1.803 122.054 120.300 -0.081 0.000 2.341 38 Y HA 0.614 5.164 4.550 0.001 0.000 0.340 38 Y C 0.309 176.338 175.900 0.216 0.000 0.997 38 Y CA -0.107 58.040 58.100 0.079 0.000 1.149 38 Y CB 0.303 38.791 38.460 0.047 0.000 1.171 38 Y HN 0.830 nan 8.280 nan 0.000 0.494 39 G N 4.304 113.010 108.800 -0.156 0.000 2.682 39 G HA2 0.387 4.347 3.960 0.001 0.000 0.303 39 G HA3 0.387 4.347 3.960 0.001 0.000 0.303 39 G C -1.927 172.841 174.900 -0.220 0.000 1.341 39 G CA -0.941 44.117 45.100 -0.070 0.000 0.784 39 G HN 0.483 nan 8.290 nan 0.000 0.497 40 E N -1.223 118.889 120.200 -0.147 0.000 2.246 40 E HA 0.493 4.843 4.350 0.001 0.000 0.266 40 E C -1.697 174.825 176.600 -0.130 0.000 0.880 40 E CA -0.653 55.668 56.400 -0.133 0.000 0.762 40 E CB 2.166 31.807 29.700 -0.098 0.000 1.180 40 E HN 0.548 nan 8.360 nan 0.000 0.416 41 C N 4.754 123.981 119.300 -0.121 0.000 2.346 41 C HA 0.320 4.781 4.460 0.001 0.000 0.326 41 C C -0.169 174.779 174.990 -0.069 0.000 1.224 41 C CA -0.173 58.774 59.018 -0.117 0.000 1.408 41 C CB -0.164 27.483 27.740 -0.156 0.000 2.089 41 C HN 1.047 nan 8.230 nan 0.000 0.456 42 D N 3.536 123.903 120.400 -0.056 0.000 2.701 42 D HA -0.126 4.515 4.640 0.001 0.000 0.235 42 D C 1.148 177.431 176.300 -0.028 0.000 1.155 42 D CA 2.501 56.479 54.000 -0.037 0.000 0.649 42 D CB -1.043 39.739 40.800 -0.031 0.000 1.050 42 D HN 1.866 nan 8.370 nan 0.000 0.425 43 G N -1.456 107.326 108.800 -0.031 0.000 2.179 43 G HA2 -0.288 3.673 3.960 0.001 0.000 0.260 43 G HA3 -0.288 3.673 3.960 0.001 0.000 0.260 43 G C 0.304 175.193 174.900 -0.019 0.000 0.977 43 G CA 0.328 45.415 45.100 -0.022 0.000 0.641 43 G HN 0.571 nan 8.290 nan 0.000 0.533 44 L N 0.662 121.870 121.223 -0.026 0.000 2.287 44 L HA 0.522 4.863 4.340 0.001 0.000 0.287 44 L C 0.402 177.250 176.870 -0.038 0.000 1.022 44 L CA -0.800 54.030 54.840 -0.017 0.000 0.814 44 L CB 1.559 43.615 42.059 -0.006 0.000 1.217 44 L HN -0.005 nan 8.230 nan 0.000 0.420 45 K N 2.198 122.578 120.400 -0.033 0.000 2.130 45 K HA 0.847 5.168 4.320 0.001 0.000 0.268 45 K C 0.041 176.627 176.600 -0.023 0.000 0.983 45 K CA -0.546 55.681 56.287 -0.101 0.000 0.893 45 K CB 2.198 34.651 32.500 -0.079 0.000 1.066 45 K HN 0.798 nan 8.250 nan 0.000 0.450 46 G N 1.132 109.881 108.800 -0.085 0.000 2.315 46 G HA2 0.185 4.145 3.960 0.001 0.000 0.294 46 G HA3 0.185 4.145 3.960 0.001 0.000 0.294 46 G C -1.698 173.343 174.900 0.235 0.000 1.300 46 G CA -1.077 44.114 45.100 0.152 0.000 0.843 46 G HN 0.368 nan 8.290 nan 0.000 0.527 47 L N 0.515 121.913 121.223 0.291 0.000 2.371 47 L HA 0.727 5.068 4.340 0.001 0.000 0.272 47 L C -0.059 177.098 176.870 0.478 0.000 1.124 47 L CA -0.528 54.495 54.840 0.305 0.000 0.816 47 L CB 0.757 42.861 42.059 0.075 0.000 1.129 47 L HN 0.625 nan 8.230 nan 0.000 0.448 48 F N 1.804 121.967 119.950 0.354 0.000 2.613 48 F HA 0.700 5.228 4.527 0.001 0.000 0.310 48 F C -2.855 172.860 175.800 -0.142 0.000 1.085 48 F CA -2.965 55.131 58.000 0.160 0.000 0.945 48 F CB 1.057 40.083 39.000 0.043 0.000 1.298 48 F HN 0.125 nan 8.300 nan 0.000 0.455 49 P HA 0.150 nan 4.420 nan 0.000 0.276 49 P C 0.376 177.440 177.300 -0.394 0.000 1.253 49 P CA -0.036 62.455 63.100 -1.015 0.000 0.766 49 P CB 1.458 32.273 31.700 -1.476 0.000 0.845 50 T N 1.647 115.957 114.554 -0.406 0.000 2.665 50 T HA -0.173 4.177 4.350 0.001 0.000 0.268 50 T C 1.779 176.490 174.700 0.018 0.000 1.035 50 T CA 2.458 64.456 62.100 -0.170 0.000 1.151 50 T CB -0.627 68.124 68.868 -0.194 0.000 0.862 50 T HN 0.581 nan 8.240 nan 0.000 0.438 51 S N 0.419 116.120 115.700 0.001 0.000 2.555 51 S HA -0.053 4.418 4.470 0.001 0.000 0.230 51 S C 1.295 176.026 174.600 0.219 0.000 0.978 51 S CA 0.315 58.564 58.200 0.081 0.000 0.934 51 S CB -0.645 62.567 63.200 0.020 0.000 0.766 51 S HN 0.501 nan 8.310 nan 0.000 0.533 52 Y N 1.029 121.349 120.300 0.033 0.000 2.471 52 Y HA 0.416 4.966 4.550 0.001 0.000 0.286 52 Y C 0.950 176.938 175.900 0.147 0.000 1.188 52 Y CA -1.548 56.651 58.100 0.164 0.000 1.286 52 Y CB -0.718 37.823 38.460 0.135 0.000 1.072 52 Y HN 0.371 nan 8.280 nan 0.000 0.517 53 C N -1.013 118.436 119.300 0.249 0.000 3.154 53 C HA 0.597 5.058 4.460 0.001 0.000 0.312 53 C C 0.021 175.072 174.990 0.101 0.000 1.349 53 C CA -1.458 57.657 59.018 0.162 0.000 1.518 53 C CB 2.468 30.345 27.740 0.228 0.000 1.934 53 C HN 0.131 nan 8.230 nan 0.000 0.462 54 K N 0.000 120.436 120.400 0.060 0.000 2.780 54 K HA 0.000 4.321 4.320 0.001 0.000 0.191 54 K CA 0.000 56.309 56.287 0.037 0.000 0.838 54 K CB 0.000 32.504 32.500 0.006 0.000 1.064 54 K HN 0.000 nan 8.250 nan 0.000 0.543