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 2emm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE RPHKCNECGK SFIQSAHLIQ HQRIHTGEKP 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 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.900 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 4.798 120.498 115.700 -0.000 0.000 2.411 2 S HA 0.156 4.626 4.470 -0.001 0.000 0.304 2 S C 0.365 174.964 174.600 -0.001 0.000 1.098 2 S CA -0.413 57.786 58.200 -0.000 0.000 1.068 2 S CB 0.599 63.800 63.200 0.001 0.000 1.032 2 S HN -0.088 8.222 8.310 0.000 0.000 0.511 3 S N 4.904 120.602 115.700 -0.002 0.000 2.481 3 S HA -0.001 4.467 4.470 -0.004 0.000 0.282 3 S C -0.069 174.529 174.600 -0.005 0.000 1.243 3 S CA 0.348 58.546 58.200 -0.004 0.000 1.078 3 S CB 0.434 63.631 63.200 -0.004 0.000 0.916 3 S HN 0.102 8.410 8.310 -0.002 0.000 0.495 4 G N 1.804 110.601 108.800 -0.005 0.000 2.643 4 G HA2 0.102 4.057 3.960 -0.008 0.000 0.305 4 G HA3 0.102 4.059 3.960 -0.005 0.000 0.305 4 G C -0.795 174.098 174.900 -0.011 0.000 1.387 4 G CA 0.080 45.175 45.100 -0.007 0.000 0.982 4 G HN 0.171 8.458 8.290 -0.005 0.000 0.501 5 S N 0.562 116.253 115.700 -0.016 0.000 3.812 5 S HA -0.338 4.116 4.470 -0.027 0.000 0.341 5 S C -0.744 173.846 174.600 -0.018 0.000 1.057 5 S CA 0.700 58.887 58.200 -0.021 0.000 1.015 5 S CB -0.516 62.670 63.200 -0.023 0.000 0.893 5 S HN 0.307 8.607 8.310 -0.016 0.000 0.476 6 S N 0.135 115.826 115.700 -0.015 0.000 2.640 6 S HA 0.245 4.707 4.470 -0.013 0.000 0.320 6 S C -0.485 174.107 174.600 -0.013 0.000 1.097 6 S CA -0.710 57.483 58.200 -0.012 0.000 1.092 6 S CB 1.199 64.393 63.200 -0.009 0.000 0.988 6 S HN -0.229 8.072 8.310 -0.014 0.000 0.470 7 G N 3.823 112.615 108.800 -0.013 0.000 2.512 7 G HA2 -0.059 3.895 3.960 -0.010 0.000 0.181 7 G HA3 -0.059 3.893 3.960 -0.013 0.000 0.181 7 G C -1.422 173.471 174.900 -0.012 0.000 1.173 7 G CA -0.088 45.005 45.100 -0.012 0.000 0.988 7 G HN 0.118 8.400 8.290 -0.013 0.000 0.485 8 T N 1.173 115.719 114.554 -0.012 0.000 2.829 8 T HA 0.129 4.472 4.350 -0.010 0.000 0.282 8 T C 0.390 175.082 174.700 -0.013 0.000 0.990 8 T CA 0.081 62.174 62.100 -0.011 0.000 1.028 8 T CB -0.180 68.682 68.868 -0.009 0.000 0.951 8 T HN -0.063 8.170 8.240 -0.012 0.000 0.460 9 G N 6.750 115.543 108.800 -0.012 0.000 3.081 9 G HA2 -0.175 3.780 3.960 -0.008 0.000 0.603 9 G HA3 -0.175 3.777 3.960 -0.013 0.000 0.603 9 G C -1.897 172.994 174.900 -0.016 0.000 1.106 9 G CA -0.315 44.778 45.100 -0.012 0.000 1.001 9 G HN 0.313 8.596 8.290 -0.011 0.000 0.445 10 E N 2.000 122.192 120.200 -0.013 0.000 2.378 10 E HA 0.313 4.650 4.350 -0.021 0.000 0.265 10 E C -1.321 175.274 176.600 -0.008 0.000 0.932 10 E CA -1.177 55.214 56.400 -0.016 0.000 0.795 10 E CB 2.054 31.744 29.700 -0.018 0.000 1.296 10 E HN -0.099 8.255 8.360 -0.010 0.000 0.438 11 R N 0.783 121.280 120.500 -0.005 0.000 2.750 11 R HA 0.386 4.735 4.340 0.015 0.000 0.281 11 R C -1.595 174.684 176.300 -0.034 0.000 0.972 11 R CA -1.040 55.068 56.100 0.014 0.000 0.912 11 R CB 0.584 30.925 30.300 0.069 0.000 1.187 11 R HN 0.253 8.516 8.270 -0.011 0.000 0.464 12 P HA -0.069 4.231 4.420 -0.200 0.000 0.239 12 P C -1.216 175.786 177.300 -0.497 0.000 1.184 12 P CA 0.752 63.661 63.100 -0.319 0.000 0.760 12 P CB 0.692 32.134 31.700 -0.430 0.000 0.884 13 H N -0.723 118.386 119.070 0.065 0.000 2.589 13 H HA 0.279 4.877 4.556 0.070 0.000 0.351 13 H C -1.838 173.566 175.328 0.127 0.000 1.074 13 H CA -0.938 55.166 56.048 0.093 0.000 1.203 13 H CB 2.308 32.136 29.762 0.111 0.000 1.558 13 H HN -0.381 7.819 8.280 0.019 0.091 0.522 14 K N 3.269 123.801 120.400 0.219 0.000 2.498 14 K HA 0.281 4.843 4.320 0.200 -0.122 0.254 14 K C -2.006 174.707 176.600 0.189 0.000 0.933 14 K CA -1.717 54.675 56.287 0.176 0.000 0.806 14 K CB 2.819 35.370 32.500 0.085 0.000 1.301 14 K HN 0.130 8.499 8.250 0.199 0.000 0.432 15 C N 4.586 124.014 119.300 0.214 0.000 2.637 15 C HA 0.117 4.722 4.460 0.241 0.000 0.418 15 C C 0.476 175.547 174.990 0.135 0.000 1.319 15 C CA 0.414 59.572 59.018 0.235 0.000 1.949 15 C CB 1.272 29.232 27.740 0.367 0.000 2.639 15 C HN 0.775 9.001 8.230 0.200 0.124 0.594 16 N N 5.909 124.667 118.700 0.098 0.000 2.353 16 N HA 0.035 4.797 4.740 0.036 0.000 0.185 16 N C 0.218 175.712 175.510 -0.026 0.000 1.098 16 N CA 1.558 54.630 53.050 0.036 0.000 0.872 16 N CB 0.089 38.595 38.487 0.031 0.000 0.970 16 N HN 0.468 8.920 8.380 0.120 0.000 0.467 17 E N -0.891 119.259 120.200 -0.082 0.000 2.042 17 E HA -0.038 4.159 4.350 -0.255 0.000 0.189 17 E C 0.452 176.880 176.600 -0.287 0.000 0.974 17 E CA 1.934 58.125 56.400 -0.348 0.000 0.806 17 E CB 0.525 29.637 29.700 -0.980 0.000 0.769 17 E HN -0.081 8.230 8.360 0.013 0.057 0.451 18 C N -5.175 114.066 119.300 -0.099 0.000 2.406 18 C HA 0.402 4.867 4.460 0.009 0.000 0.343 18 C C 0.589 175.619 174.990 0.068 0.000 1.397 18 C CA -0.265 58.790 59.018 0.061 0.000 2.069 18 C CB 2.163 30.073 27.740 0.284 0.000 2.374 18 C HN 0.262 8.511 8.230 0.032 0.000 0.545 19 G N -0.348 108.508 108.800 0.094 0.000 2.370 19 G HA2 -0.234 3.910 3.960 0.051 0.000 0.174 19 G HA3 -0.234 3.746 3.960 0.034 0.000 0.174 19 G C -0.534 174.383 174.900 0.028 0.000 1.002 19 G CA -0.435 44.697 45.100 0.053 0.000 0.730 19 G HN -0.017 8.367 8.290 0.157 0.000 0.497 20 K N 0.135 120.550 120.400 0.025 0.000 2.185 20 K HA -0.066 4.166 4.320 -0.147 0.000 0.245 20 K C -1.113 175.401 176.600 -0.143 0.000 1.035 20 K CA 0.803 57.010 56.287 -0.133 0.000 0.847 20 K CB 0.675 33.000 32.500 -0.292 0.000 1.056 20 K HN -0.581 7.733 8.250 0.106 0.000 0.518 21 S N -3.184 112.278 115.700 -0.396 0.000 2.564 21 S HA 0.602 5.221 4.470 0.051 -0.119 0.274 21 S C -1.216 173.036 174.600 -0.580 0.000 1.124 21 S CA -1.111 56.950 58.200 -0.231 0.000 0.869 21 S CB 3.146 66.281 63.200 -0.109 0.000 1.105 21 S HN -0.128 7.818 8.310 -0.606 0.000 0.472 22 F N -0.474 119.514 119.950 0.063 0.000 2.613 22 F HA 0.330 4.903 4.527 0.078 0.000 0.310 22 F C -0.086 175.817 175.800 0.173 0.000 1.085 22 F CA -0.466 57.600 58.000 0.109 0.000 0.945 22 F CB 3.386 42.465 39.000 0.131 0.000 1.298 22 F HN -0.056 8.446 8.300 0.338 0.000 0.455 23 I N -0.185 120.608 120.570 0.372 0.000 2.142 23 I HA -0.280 4.017 4.170 0.212 0.000 0.240 23 I C 0.128 176.402 176.117 0.262 0.000 1.078 23 I CA 2.956 64.421 61.300 0.276 0.000 1.343 23 I CB 0.490 38.631 38.000 0.235 0.000 1.046 23 I HN 0.346 8.796 8.210 0.400 0.000 0.405 24 Q N -3.538 116.329 119.800 0.112 0.000 2.257 24 Q HA 0.287 4.571 4.340 -0.093 0.000 0.262 24 Q C 0.851 176.572 176.000 -0.465 0.000 0.997 24 Q CA -1.705 53.939 55.803 -0.265 0.000 0.873 24 Q CB 2.032 30.372 28.738 -0.664 0.000 1.312 24 Q HN -0.850 7.622 8.270 0.338 0.000 0.450 25 S N 4.635 119.864 115.700 -0.785 0.000 2.348 25 S HA -0.384 3.498 4.470 -0.980 0.000 0.221 25 S C 1.737 176.090 174.600 -0.411 0.000 1.033 25 S CA 3.299 61.009 58.200 -0.817 0.000 1.010 25 S CB -0.208 62.579 63.200 -0.688 0.000 0.891 25 S HN 0.616 8.531 8.310 -0.659 0.000 0.442 26 A N 1.101 123.710 122.820 -0.352 0.000 2.009 26 A HA -0.284 3.934 4.320 -0.171 0.000 0.222 26 A C 2.007 179.495 177.584 -0.160 0.000 1.175 26 A CA 2.700 54.602 52.037 -0.225 0.000 0.651 26 A CB -1.204 17.680 19.000 -0.193 0.000 0.815 26 A HN 0.480 8.407 8.150 -0.373 0.000 0.459 27 H N -2.303 116.636 119.070 -0.220 0.000 2.357 27 H HA -0.287 4.137 4.556 -0.220 0.000 0.301 27 H C 2.367 177.248 175.328 -0.746 0.000 1.082 27 H CA 2.144 58.004 56.048 -0.314 0.000 1.342 27 H CB -0.013 29.687 29.762 -0.103 0.000 1.389 27 H HN -0.698 7.194 8.280 -0.434 0.128 0.511 28 L N 0.418 121.273 121.223 -0.614 0.000 2.023 28 L HA -0.210 3.234 4.340 -1.492 0.000 0.205 28 L C 1.055 177.759 176.870 -0.277 0.000 1.073 28 L CA 2.589 57.014 54.840 -0.692 0.000 0.745 28 L CB -0.264 41.685 42.059 -0.184 0.000 0.900 28 L HN -0.064 7.859 8.230 -0.354 0.094 0.435 29 I N -2.851 117.611 120.570 -0.179 0.000 2.290 29 I HA -0.616 3.523 4.170 -0.050 0.000 0.253 29 I C 1.837 177.902 176.117 -0.085 0.000 1.112 29 I CA 3.553 64.796 61.300 -0.096 0.000 1.377 29 I CB -0.481 37.463 38.000 -0.093 0.000 1.060 29 I HN -0.018 8.069 8.210 -0.206 0.000 0.428 30 Q N -3.605 116.122 119.800 -0.121 0.000 2.163 30 Q HA -0.195 4.103 4.340 -0.069 0.000 0.198 30 Q C 2.517 178.463 176.000 -0.090 0.000 0.954 30 Q CA 2.361 58.110 55.803 -0.091 0.000 0.851 30 Q CB 0.321 29.013 28.738 -0.077 0.000 0.928 30 Q HN -0.476 7.659 8.270 -0.171 0.033 0.459 31 H N 2.497 121.418 119.070 -0.248 0.000 2.293 31 H HA -0.285 4.199 4.556 -0.121 0.000 0.300 31 H C 1.883 177.168 175.328 -0.072 0.000 1.082 31 H CA 3.615 59.558 56.048 -0.175 0.000 1.308 31 H CB -0.162 29.438 29.762 -0.270 0.000 1.375 31 H HN -0.678 7.383 8.280 -0.205 0.096 0.495 32 Q N -2.367 117.445 119.800 0.020 0.000 2.315 32 Q HA -0.449 4.079 4.340 0.314 0.000 0.213 32 Q C 2.407 178.384 176.000 -0.039 0.000 0.994 32 Q CA 3.206 59.068 55.803 0.098 0.000 0.906 32 Q CB -0.453 28.365 28.738 0.134 0.000 0.918 32 Q HN 0.125 8.477 8.270 0.136 0.000 0.427 33 R N -2.678 117.757 120.500 -0.109 0.000 2.083 33 R HA -0.308 4.003 4.340 -0.047 0.000 0.237 33 R C 2.023 178.229 176.300 -0.158 0.000 1.137 33 R CA 2.692 58.733 56.100 -0.098 0.000 0.951 33 R CB -0.175 30.073 30.300 -0.087 0.000 0.851 33 R HN -0.726 7.312 8.270 -0.107 0.168 0.434 34 I N -6.418 113.967 120.570 -0.308 0.000 2.479 34 I HA -0.360 3.676 4.170 -0.223 0.000 0.258 34 I C 0.695 176.606 176.117 -0.343 0.000 1.165 34 I CA 2.574 63.657 61.300 -0.362 0.000 1.422 34 I CB -0.439 37.243 38.000 -0.529 0.000 1.087 34 I HN -0.051 7.851 8.210 -0.358 0.093 0.441 35 H N -2.729 116.257 119.070 -0.140 0.000 2.370 35 H HA 0.018 4.538 4.556 -0.060 0.000 0.304 35 H C 0.634 175.934 175.328 -0.047 0.000 1.055 35 H CA 1.471 57.474 56.048 -0.075 0.000 1.373 35 H CB 1.245 30.974 29.762 -0.055 0.000 1.423 35 H HN -0.478 7.450 8.280 -0.290 0.178 0.533 36 T N 1.120 115.717 114.554 0.072 0.000 2.770 36 T HA 0.088 4.460 4.350 0.037 0.000 0.297 36 T C -0.554 174.145 174.700 -0.001 0.000 0.997 36 T CA -0.837 61.283 62.100 0.033 0.000 0.949 36 T CB 0.168 69.055 68.868 0.032 0.000 0.941 36 T HN -0.795 7.411 8.240 0.062 0.072 0.457 37 G N 5.496 114.294 108.800 -0.004 0.000 2.782 37 G HA2 0.263 4.211 3.960 -0.022 0.000 0.201 37 G HA3 0.263 4.214 3.960 -0.015 0.000 0.201 37 G C -1.489 173.406 174.900 -0.008 0.000 1.374 37 G CA -1.074 44.018 45.100 -0.013 0.000 1.039 37 G HN 0.010 8.302 8.290 0.005 0.000 0.576 38 E N 0.752 120.947 120.200 -0.009 0.000 2.133 38 E HA 0.160 4.507 4.350 -0.005 0.000 0.274 38 E C -0.795 175.802 176.600 -0.004 0.000 0.930 38 E CA -0.174 56.222 56.400 -0.007 0.000 0.770 38 E CB 0.729 30.424 29.700 -0.008 0.000 1.104 38 E HN 0.215 8.568 8.360 -0.011 0.000 0.403 39 K N 5.021 125.420 120.400 -0.002 0.000 2.624 39 K HA 0.371 4.690 4.320 -0.002 0.000 0.200 39 K C -1.236 175.363 176.600 -0.001 0.000 1.036 39 K CA -2.602 53.684 56.287 -0.001 0.000 1.029 39 K CB 0.099 32.599 32.500 0.000 0.000 1.317 39 K HN 0.446 8.695 8.250 -0.002 0.000 0.555 40 P HA 0.005 4.424 4.420 -0.002 0.000 0.239 40 P C -0.282 177.017 177.300 -0.001 0.000 1.184 40 P CA 0.365 63.464 63.100 -0.002 0.000 0.760 40 P CB 0.579 32.278 31.700 -0.002 0.000 0.884 41 S N -1.069 114.630 115.700 -0.001 0.000 2.388 41 S HA -0.050 4.419 4.470 -0.001 0.000 0.223 41 S C 0.931 175.531 174.600 0.000 0.000 1.034 41 S CA -0.074 58.126 58.200 -0.000 0.000 0.963 41 S CB 0.340 63.539 63.200 -0.000 0.000 0.827 41 S HN -0.486 7.733 8.310 -0.001 0.091 0.481 42 G N 1.689 110.489 108.800 0.000 0.000 2.460 42 G HA2 -0.107 3.853 3.960 0.001 0.000 0.230 42 G HA3 -0.107 3.853 3.960 0.001 0.000 0.230 42 G C -0.930 173.970 174.900 0.001 0.000 1.248 42 G CA -1.156 43.944 45.100 0.001 0.000 0.863 42 G HN -0.748 7.543 8.290 0.000 0.000 0.549 43 P HA -0.080 4.340 4.420 0.000 0.000 0.221 43 P C -0.628 176.673 177.300 0.000 0.000 1.150 43 P CA 0.331 63.432 63.100 0.001 0.000 0.800 43 P CB 0.510 32.210 31.700 0.001 0.000 0.787 44 S N 0.830 116.531 115.700 0.001 0.000 2.998 44 S HA -0.164 4.306 4.470 0.001 0.000 0.348 44 S C -0.303 174.297 174.600 0.000 0.000 1.210 44 S CA 0.722 58.922 58.200 0.001 0.000 1.118 44 S CB 0.102 63.302 63.200 0.001 0.000 0.832 44 S HN -0.438 7.845 8.310 0.001 0.027 0.516 45 S N 5.346 121.046 115.700 0.000 0.000 2.566 45 S HA -0.206 4.264 4.470 -0.000 0.000 0.280 45 S C 0.933 175.533 174.600 -0.000 0.000 1.343 45 S CA 0.790 58.990 58.200 -0.000 0.000 1.036 45 S CB 0.567 63.767 63.200 -0.000 0.000 0.866 45 S HN 0.049 8.359 8.310 0.000 0.000 0.526 46 G N 0.000 108.800 108.800 -0.001 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 46 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 46 G HN 0.000 8.290 8.290 -0.001 0.000 0.925