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 2em2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSGE KPFKCKECGK AFRQNIHLAS HLRIHTGEKP 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 1.372 117.073 115.700 0.002 0.000 2.566 2 S HA 0.151 4.622 4.470 0.001 0.000 0.234 2 S C 0.956 175.557 174.600 0.001 0.000 1.075 2 S CA 0.308 58.509 58.200 0.002 0.000 0.926 2 S CB 0.763 63.964 63.200 0.002 0.000 0.811 2 S HN 0.144 8.456 8.310 0.003 0.000 0.518 3 S N 2.044 117.745 115.700 0.002 0.000 2.573 3 S HA 0.012 4.482 4.470 0.001 0.000 0.277 3 S C 0.116 174.717 174.600 0.001 0.000 1.346 3 S CA -0.240 57.960 58.200 0.001 0.000 1.034 3 S CB 0.637 63.838 63.200 0.001 0.000 0.879 3 S HN -0.612 7.699 8.310 0.002 0.000 0.528 4 G N 2.982 111.781 108.800 -0.000 0.000 3.329 4 G HA2 0.132 4.092 3.960 -0.000 0.000 0.180 4 G HA3 0.132 4.092 3.960 -0.001 0.000 0.180 4 G C -1.318 173.581 174.900 -0.001 0.000 1.640 4 G CA -0.268 44.832 45.100 -0.001 0.000 1.018 4 G HN 0.173 8.463 8.290 -0.000 0.000 0.581 5 S N -0.958 114.741 115.700 -0.002 0.000 2.546 5 S HA 0.241 4.709 4.470 -0.002 0.000 0.272 5 S C -0.605 173.992 174.600 -0.004 0.000 1.140 5 S CA -0.130 58.068 58.200 -0.003 0.000 0.920 5 S CB 1.658 64.856 63.200 -0.003 0.000 1.083 5 S HN -0.015 8.294 8.310 -0.002 0.000 0.476 6 S N 2.461 118.158 115.700 -0.005 0.000 3.056 6 S HA 0.094 4.561 4.470 -0.005 0.000 0.255 6 S C 0.183 174.779 174.600 -0.007 0.000 1.079 6 S CA 0.683 58.880 58.200 -0.005 0.000 0.810 6 S CB 1.058 64.255 63.200 -0.005 0.000 0.810 6 S HN 0.442 8.749 8.310 -0.005 0.000 0.477 7 G N 0.951 109.746 108.800 -0.008 0.000 2.990 7 G HA2 0.359 4.312 3.960 -0.012 0.000 0.300 7 G HA3 0.359 4.312 3.960 -0.012 0.000 0.300 7 G C -0.674 174.218 174.900 -0.013 0.000 1.498 7 G CA 0.019 45.113 45.100 -0.011 0.000 1.074 7 G HN -0.314 7.972 8.290 -0.007 0.000 0.542 8 S N 2.642 118.334 115.700 -0.013 0.000 2.527 8 S HA 0.112 4.574 4.470 -0.013 0.000 0.225 8 S C -0.181 174.406 174.600 -0.021 0.000 1.046 8 S CA 0.304 58.495 58.200 -0.014 0.000 0.929 8 S CB 0.837 64.031 63.200 -0.010 0.000 0.851 8 S HN 0.257 8.559 8.310 -0.013 0.000 0.565 9 G N -0.187 108.601 108.800 -0.021 0.000 2.402 9 G HA2 -0.176 3.768 3.960 -0.026 0.000 0.666 9 G HA3 -0.176 3.764 3.960 -0.034 0.000 0.666 9 G C -1.680 173.208 174.900 -0.021 0.000 1.402 9 G CA -0.740 44.345 45.100 -0.026 0.000 0.920 9 G HN -0.626 7.653 8.290 -0.017 0.000 0.651 10 E N 1.443 121.630 120.200 -0.020 0.000 2.683 10 E HA 0.176 4.516 4.350 -0.018 0.000 0.224 10 E C -1.545 175.047 176.600 -0.012 0.000 1.046 10 E CA -0.468 55.922 56.400 -0.017 0.000 0.811 10 E CB 0.421 30.112 29.700 -0.016 0.000 1.296 10 E HN 0.205 8.551 8.360 -0.023 0.000 0.421 11 K N 2.731 123.127 120.400 -0.007 0.000 2.422 11 K HA 0.413 4.745 4.320 0.020 0.000 0.251 11 K C -1.650 174.947 176.600 -0.006 0.000 0.933 11 K CA -2.439 53.859 56.287 0.019 0.000 0.798 11 K CB 1.025 33.553 32.500 0.047 0.000 1.238 11 K HN -0.095 8.149 8.250 -0.010 0.000 0.428 12 P HA -0.029 4.251 4.420 -0.233 0.000 0.221 12 P C -0.669 176.376 177.300 -0.425 0.000 1.150 12 P CA 1.035 63.963 63.100 -0.287 0.000 0.800 12 P CB 0.489 31.930 31.700 -0.431 0.000 0.787 13 F N -0.627 119.391 119.950 0.113 0.000 2.444 13 F HA 0.183 4.774 4.527 0.108 0.000 0.342 13 F C -1.628 174.367 175.800 0.325 0.000 1.121 13 F CA -0.948 57.158 58.000 0.176 0.000 0.997 13 F CB 2.175 41.271 39.000 0.160 0.000 1.130 13 F HN -0.849 7.572 8.300 0.244 0.025 0.454 14 K N 3.590 124.234 120.400 0.407 0.000 2.426 14 K HA 0.631 5.392 4.320 0.419 -0.190 0.251 14 K C -1.541 175.281 176.600 0.369 0.000 0.941 14 K CA -2.029 54.473 56.287 0.358 0.000 0.808 14 K CB 4.016 36.611 32.500 0.158 0.000 1.265 14 K HN 0.044 8.477 8.250 0.305 0.000 0.432 15 C N 5.203 124.760 119.300 0.428 0.000 2.576 15 C HA 0.069 4.715 4.460 0.310 0.000 0.401 15 C C 0.292 175.382 174.990 0.166 0.000 1.314 15 C CA 0.067 59.291 59.018 0.342 0.000 1.855 15 C CB 0.887 28.910 27.740 0.473 0.000 2.537 15 C HN 0.830 9.189 8.230 0.391 0.106 0.578 16 K N 6.581 127.034 120.400 0.088 0.000 2.520 16 K HA -0.026 4.322 4.320 0.048 0.000 0.205 16 K C -0.474 176.113 176.600 -0.022 0.000 1.035 16 K CA 1.776 58.082 56.287 0.033 0.000 1.188 16 K CB -0.093 32.418 32.500 0.019 0.000 0.894 16 K HN 0.616 8.917 8.250 0.084 0.000 0.497 17 E N -2.727 117.443 120.200 -0.050 0.000 2.444 17 E HA 0.060 4.349 4.350 -0.102 0.000 0.203 17 E C -0.245 176.380 176.600 0.043 0.000 0.847 17 E CA 1.261 57.575 56.400 -0.143 0.000 1.142 17 E CB 0.482 29.755 29.700 -0.712 0.000 1.125 17 E HN 0.287 8.545 8.360 0.020 0.114 0.521 18 C N -3.158 116.242 119.300 0.167 0.000 2.341 18 C HA 0.452 5.014 4.460 0.170 0.000 0.372 18 C C 0.576 175.645 174.990 0.130 0.000 1.430 18 C CA -0.414 58.730 59.018 0.210 0.000 2.316 18 C CB 2.449 30.390 27.740 0.334 0.000 2.416 18 C HN 0.101 8.444 8.230 0.189 0.000 0.583 19 G N 0.310 109.190 108.800 0.133 0.000 2.174 19 G HA2 -0.243 3.874 3.960 0.074 0.000 0.140 19 G HA3 -0.243 3.745 3.960 0.047 0.000 0.140 19 G C -0.765 174.137 174.900 0.003 0.000 1.031 19 G CA -0.390 44.750 45.100 0.068 0.000 0.728 19 G HN 0.044 8.454 8.290 0.199 0.000 0.496 20 K N 0.345 120.730 120.400 -0.025 0.000 2.295 20 K HA 0.084 4.235 4.320 -0.281 0.000 0.270 20 K C -1.513 174.766 176.600 -0.535 0.000 1.011 20 K CA -0.766 55.323 56.287 -0.331 0.000 0.953 20 K CB 1.879 34.039 32.500 -0.566 0.000 0.956 20 K HN -0.738 7.575 8.250 0.105 0.000 0.477 21 A N 2.281 124.674 122.820 -0.711 0.000 2.337 21 A HA 0.756 5.095 4.320 -0.227 -0.156 0.331 21 A C -1.184 175.857 177.584 -0.904 0.000 1.137 21 A CA -0.934 50.782 52.037 -0.535 0.000 0.807 21 A CB 2.433 21.308 19.000 -0.207 0.000 1.250 21 A HN 0.031 7.816 8.150 -0.609 0.000 0.468 22 F N -2.306 117.687 119.950 0.070 0.000 2.726 22 F HA 0.277 4.817 4.527 0.021 0.000 0.324 22 F C -0.001 175.865 175.800 0.111 0.000 1.140 22 F CA -1.301 56.739 58.000 0.066 0.000 0.964 22 F CB 2.270 41.314 39.000 0.073 0.000 1.399 22 F HN 0.343 8.822 8.300 0.298 0.000 0.491 23 R N -1.462 119.154 120.500 0.194 0.000 2.257 23 R HA 0.112 4.595 4.340 0.238 0.000 0.195 23 R C -0.560 175.854 176.300 0.190 0.000 0.921 23 R CA 0.715 56.904 56.100 0.148 0.000 1.069 23 R CB 1.836 32.114 30.300 -0.038 0.000 1.115 23 R HN 0.531 8.834 8.270 0.055 0.000 0.571 24 Q N -2.440 117.271 119.800 -0.149 0.000 2.306 24 Q HA 0.169 4.435 4.340 -0.124 0.000 0.265 24 Q C 0.272 175.666 176.000 -1.010 0.000 1.022 24 Q CA -1.143 54.456 55.803 -0.340 0.000 0.853 24 Q CB 2.239 30.866 28.738 -0.186 0.000 1.327 24 Q HN -0.341 7.768 8.270 -0.268 0.000 0.449 25 N N 4.180 122.013 118.700 -1.445 0.000 2.272 25 N HA -0.333 2.951 4.740 -2.426 0.000 0.185 25 N C 1.719 176.868 175.510 -0.601 0.000 1.014 25 N CA 2.977 55.170 53.050 -1.427 0.000 0.870 25 N CB -0.513 37.649 38.487 -0.543 0.000 0.975 25 N HN 0.585 8.458 8.380 -0.845 0.000 0.433 26 I N -0.641 119.727 120.570 -0.336 0.000 2.439 26 I HA -0.371 3.699 4.170 -0.166 0.000 0.251 26 I C 1.070 177.102 176.117 -0.140 0.000 1.139 26 I CA 2.465 63.668 61.300 -0.162 0.000 1.438 26 I CB -0.014 37.954 38.000 -0.054 0.000 1.085 26 I HN -0.024 7.967 8.210 -0.311 0.033 0.427 27 H N -0.307 118.596 119.070 -0.278 0.000 2.357 27 H HA -0.295 4.222 4.556 -0.065 0.000 0.301 27 H C 2.375 177.426 175.328 -0.461 0.000 1.082 27 H CA 3.424 59.370 56.048 -0.171 0.000 1.342 27 H CB 0.383 30.167 29.762 0.037 0.000 1.389 27 H HN -0.592 7.576 8.280 0.018 0.122 0.511 28 L N -0.912 119.833 121.223 -0.796 0.000 2.005 28 L HA -0.265 2.496 4.340 -2.631 0.000 0.207 28 L C 0.769 177.341 176.870 -0.495 0.000 1.072 28 L CA 3.022 57.078 54.840 -1.306 0.000 0.744 28 L CB -0.548 40.941 42.059 -0.950 0.000 0.895 28 L HN -0.624 7.220 8.230 -0.642 0.000 0.433 29 A N -2.172 120.458 122.820 -0.317 0.000 1.940 29 A HA -0.357 3.888 4.320 -0.124 0.000 0.219 29 A C 2.297 179.816 177.584 -0.109 0.000 1.176 29 A CA 3.284 55.224 52.037 -0.161 0.000 0.631 29 A CB -1.077 17.842 19.000 -0.134 0.000 0.814 29 A HN -0.141 7.789 8.150 -0.366 0.000 0.446 30 S N -3.849 111.780 115.700 -0.117 0.000 2.481 30 S HA -0.203 4.229 4.470 -0.062 0.000 0.231 30 S C 1.125 175.722 174.600 -0.005 0.000 0.996 30 S CA 2.392 60.551 58.200 -0.068 0.000 0.942 30 S CB -0.058 63.085 63.200 -0.095 0.000 0.768 30 S HN -0.304 7.897 8.310 -0.164 0.011 0.520 31 H N 2.407 121.428 119.070 -0.082 0.000 2.344 31 H HA 0.010 4.608 4.556 0.070 0.000 0.307 31 H C 2.169 177.564 175.328 0.112 0.000 1.057 31 H CA 2.832 58.912 56.048 0.054 0.000 1.373 31 H CB 0.814 30.703 29.762 0.211 0.000 1.421 31 H HN -0.566 7.518 8.280 -0.019 0.185 0.532 32 L N -1.491 119.756 121.223 0.039 0.000 2.270 32 L HA -0.359 4.094 4.340 0.189 0.000 0.217 32 L C 1.983 178.868 176.870 0.025 0.000 1.107 32 L CA 3.199 58.076 54.840 0.062 0.000 0.772 32 L CB -0.815 41.260 42.059 0.026 0.000 0.902 32 L HN 0.418 8.698 8.230 0.084 0.000 0.439 33 R N -2.130 118.349 120.500 -0.034 0.000 2.092 33 R HA -0.307 4.024 4.340 -0.013 0.000 0.231 33 R C 2.677 178.942 176.300 -0.058 0.000 1.119 33 R CA 2.671 58.750 56.100 -0.034 0.000 0.970 33 R CB -0.456 29.820 30.300 -0.040 0.000 0.864 33 R HN -0.546 7.638 8.270 -0.043 0.060 0.440 34 I N -5.007 115.478 120.570 -0.142 0.000 2.399 34 I HA -0.347 3.744 4.170 -0.132 0.000 0.254 34 I C 0.827 176.812 176.117 -0.220 0.000 1.146 34 I CA 2.737 63.915 61.300 -0.203 0.000 1.412 34 I CB -0.648 37.164 38.000 -0.313 0.000 1.076 34 I HN 0.180 8.176 8.210 -0.176 0.109 0.432 35 H N -2.875 116.109 119.070 -0.143 0.000 2.403 35 H HA -0.107 4.408 4.556 -0.068 0.000 0.298 35 H C 0.568 175.866 175.328 -0.051 0.000 1.059 35 H CA 2.572 58.570 56.048 -0.082 0.000 1.363 35 H CB 0.633 30.355 29.762 -0.068 0.000 1.410 35 H HN -0.692 7.426 8.280 -0.010 0.156 0.528 36 T N -0.206 114.387 114.554 0.064 0.000 2.939 36 T HA -0.286 4.086 4.350 0.036 0.000 0.312 36 T C -0.258 174.447 174.700 0.009 0.000 1.064 36 T CA 2.368 64.484 62.100 0.027 0.000 1.136 36 T CB 0.681 69.553 68.868 0.006 0.000 1.035 36 T HN -0.517 7.651 8.240 0.059 0.108 0.538 37 G N 6.360 115.166 108.800 0.009 0.000 3.081 37 G HA2 -0.132 3.829 3.960 0.002 0.000 0.603 37 G HA3 -0.132 3.825 3.960 -0.005 0.000 0.603 37 G C -1.329 173.575 174.900 0.006 0.000 1.106 37 G CA -0.469 44.632 45.100 0.002 0.000 1.001 37 G HN 0.039 8.336 8.290 0.013 0.000 0.445 38 E N 2.632 122.838 120.200 0.009 0.000 2.400 38 E HA 0.157 4.515 4.350 0.012 0.000 0.232 38 E C -0.846 175.757 176.600 0.006 0.000 0.988 38 E CA -0.392 56.015 56.400 0.011 0.000 0.823 38 E CB 0.178 29.888 29.700 0.016 0.000 1.246 38 E HN 0.077 8.441 8.360 0.008 0.000 0.441 39 K N 2.099 122.500 120.400 0.003 0.000 2.498 39 K HA 0.304 4.625 4.320 0.002 0.000 0.254 39 K C -1.645 174.955 176.600 -0.000 0.000 0.933 39 K CA -2.605 53.683 56.287 0.001 0.000 0.806 39 K CB 1.211 33.710 32.500 -0.001 0.000 1.301 39 K HN -0.123 8.127 8.250 0.001 0.000 0.432 40 P HA -0.015 4.405 4.420 -0.000 0.000 0.223 40 P C -1.260 176.039 177.300 -0.002 0.000 1.151 40 P CA 0.558 63.658 63.100 -0.000 0.000 0.787 40 P CB 0.691 32.392 31.700 0.001 0.000 0.788 41 S N -1.961 113.738 115.700 -0.002 0.000 2.603 41 S HA 0.098 4.565 4.470 -0.004 0.000 0.274 41 S C -0.450 174.147 174.600 -0.004 0.000 1.168 41 S CA -0.462 57.736 58.200 -0.003 0.000 0.963 41 S CB 2.146 65.344 63.200 -0.002 0.000 1.078 41 S HN -0.728 7.548 8.310 -0.002 0.033 0.477 42 G N 2.869 111.666 108.800 -0.005 0.000 2.509 42 G HA2 0.347 4.304 3.960 -0.005 0.000 0.269 42 G HA3 0.347 4.303 3.960 -0.007 0.000 0.269 42 G C -1.432 173.465 174.900 -0.005 0.000 1.416 42 G CA -1.421 43.676 45.100 -0.005 0.000 1.052 42 G HN 0.175 8.461 8.290 -0.006 0.000 0.542 43 P HA -0.035 4.383 4.420 -0.004 0.000 0.239 43 P C -1.022 176.275 177.300 -0.005 0.000 1.184 43 P CA 0.034 63.132 63.100 -0.004 0.000 0.760 43 P CB 0.553 32.250 31.700 -0.005 0.000 0.884 44 S N -0.238 115.459 115.700 -0.005 0.000 2.513 44 S HA 0.109 4.577 4.470 -0.005 0.000 0.276 44 S C 1.243 175.841 174.600 -0.004 0.000 1.254 44 S CA -1.607 56.590 58.200 -0.005 0.000 1.053 44 S CB 1.126 64.322 63.200 -0.006 0.000 0.958 44 S HN -0.559 7.657 8.310 -0.006 0.091 0.491 45 S N 6.663 122.360 115.700 -0.004 0.000 2.414 45 S HA -0.275 4.193 4.470 -0.003 0.000 0.241 45 S C 0.842 175.440 174.600 -0.003 0.000 1.079 45 S CA 1.361 59.559 58.200 -0.003 0.000 1.087 45 S CB 0.179 63.377 63.200 -0.003 0.000 0.927 45 S HN 0.494 8.801 8.310 -0.004 0.000 0.456 46 G N 0.000 108.798 108.800 -0.004 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 46 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 46 G HN 0.000 8.277 8.290 -0.004 0.010 0.925