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 1j8e_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHScSSTQF KcNSGRcIPE HWTcDGDNDc GDYSDETHAN cTNQ 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 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.889 174.900 -0.019 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N -0.640 115.012 115.700 -0.080 0.000 2.522 2 S HA 0.073 4.546 4.470 0.005 0.000 0.227 2 S C 0.808 175.325 174.600 -0.138 0.000 0.986 2 S CA 0.306 58.434 58.200 -0.121 0.000 0.929 2 S CB -0.300 62.798 63.200 -0.170 0.000 0.769 2 S HN 0.609 nan 8.310 nan 0.000 0.529 3 H N 1.970 121.027 119.070 -0.023 0.000 2.690 3 H HA 0.290 4.849 4.556 0.004 0.000 0.365 3 H C 1.388 176.697 175.328 -0.031 0.000 1.142 3 H CA 0.429 56.460 56.048 -0.028 0.000 1.417 3 H CB 1.128 30.872 29.762 -0.030 0.000 1.446 3 H HN 0.240 nan 8.280 nan 0.000 0.599 4 S N 1.022 116.790 115.700 0.114 0.000 2.348 4 S HA -0.070 4.402 4.470 0.005 0.000 0.221 4 S C 0.891 175.501 174.600 0.017 0.000 1.033 4 S CA 0.918 59.139 58.200 0.036 0.000 1.010 4 S CB 0.181 63.386 63.200 0.008 0.000 0.891 4 S HN 0.533 nan 8.310 nan 0.000 0.442 5 c N 1.391 119.993 118.600 0.003 0.000 2.719 5 c HA 0.742 5.315 4.570 0.005 0.000 0.327 5 c C 0.861 174.935 174.090 -0.027 0.000 1.238 5 c CA -1.433 54.881 56.329 -0.024 0.000 1.727 5 c CB 1.501 43.976 42.510 -0.058 0.000 2.256 5 c HN 0.599 nan 8.230 nan 0.000 0.489 6 S N 0.932 116.611 115.700 -0.035 0.000 2.608 6 S HA 0.137 4.610 4.470 0.005 0.000 0.261 6 S C 1.128 175.692 174.600 -0.060 0.000 1.314 6 S CA 0.348 58.526 58.200 -0.037 0.000 0.992 6 S CB 0.585 63.762 63.200 -0.038 0.000 0.935 6 S HN 1.126 nan 8.310 nan 0.000 0.564 7 S N -0.310 115.355 115.700 -0.058 0.000 2.469 7 S HA -0.085 4.388 4.470 0.005 0.000 0.238 7 S C 1.373 175.938 174.600 -0.059 0.000 0.998 7 S CA 0.974 59.133 58.200 -0.068 0.000 0.957 7 S CB -1.282 61.885 63.200 -0.055 0.000 0.764 7 S HN 1.103 nan 8.310 nan 0.000 0.514 8 T N -1.538 112.984 114.554 -0.054 0.000 3.176 8 T HA 0.379 4.732 4.350 0.005 0.000 0.263 8 T C 0.047 174.706 174.700 -0.069 0.000 1.021 8 T CA -0.637 61.431 62.100 -0.053 0.000 0.905 8 T CB -0.099 68.746 68.868 -0.039 0.000 1.057 8 T HN 0.422 nan 8.240 nan 0.000 0.558 9 Q N 0.593 120.356 119.800 -0.062 0.000 2.348 9 Q HA 0.602 4.945 4.340 0.005 0.000 0.271 9 Q C -1.597 174.411 176.000 0.013 0.000 1.067 9 Q CA -1.104 54.669 55.803 -0.049 0.000 0.839 9 Q CB 2.309 31.008 28.738 -0.065 0.000 1.354 9 Q HN 0.447 nan 8.270 nan 0.000 0.447 10 F N 1.535 121.424 119.950 -0.101 0.000 2.404 10 F HA 0.333 4.861 4.527 0.002 0.000 0.339 10 F C -0.351 175.421 175.800 -0.047 0.000 1.105 10 F CA -0.527 57.432 58.000 -0.068 0.000 1.087 10 F CB 0.889 39.859 39.000 -0.050 0.000 1.143 10 F HN 0.238 nan 8.300 nan 0.000 0.491 11 K N 7.167 127.124 120.400 -0.737 0.000 2.264 11 K HA 0.366 4.689 4.320 0.005 0.000 0.277 11 K C -0.895 175.285 176.600 -0.701 0.000 1.067 11 K CA -0.606 55.367 56.287 -0.524 0.000 0.900 11 K CB 0.172 32.450 32.500 -0.369 0.000 1.124 11 K HN 0.799 nan 8.250 nan 0.000 0.469 12 c N 3.334 121.795 118.600 -0.232 0.000 2.700 12 c HA 0.050 4.623 4.570 0.005 0.000 0.397 12 c C 1.825 175.883 174.090 -0.054 0.000 1.301 12 c CA -0.813 55.513 56.329 -0.005 0.000 2.219 12 c CB -0.069 42.519 42.510 0.130 0.000 2.699 12 c HN 0.866 nan 8.230 nan 0.000 0.669 13 N N 1.256 119.969 118.700 0.023 0.000 2.289 13 N HA -0.109 4.634 4.740 0.005 0.000 0.184 13 N C 1.922 177.440 175.510 0.013 0.000 1.016 13 N CA 1.557 54.613 53.050 0.011 0.000 0.872 13 N CB -0.295 38.223 38.487 0.052 0.000 0.973 13 N HN 0.863 nan 8.380 nan 0.000 0.433 14 S N -1.539 114.180 115.700 0.032 0.000 2.527 14 S HA 0.213 4.686 4.470 0.005 0.000 0.222 14 S C 1.528 176.136 174.600 0.013 0.000 0.985 14 S CA 0.732 58.950 58.200 0.029 0.000 0.921 14 S CB 0.193 63.422 63.200 0.047 0.000 0.772 14 S HN 0.410 nan 8.310 nan 0.000 0.529 15 G N 1.373 110.171 108.800 -0.005 0.000 2.213 15 G HA2 -0.272 3.691 3.960 0.005 0.000 0.226 15 G HA3 -0.272 3.691 3.960 0.005 0.000 0.226 15 G C 0.157 175.052 174.900 -0.009 0.000 0.992 15 G CA -0.042 45.048 45.100 -0.017 0.000 0.632 15 G HN 0.751 nan 8.290 nan 0.000 0.511 16 R N 0.307 120.816 120.500 0.016 0.000 2.643 16 R HA 0.476 4.819 4.340 0.005 0.000 0.270 16 R C -0.063 176.254 176.300 0.029 0.000 1.061 16 R CA 0.514 56.634 56.100 0.034 0.000 1.107 16 R CB 0.085 30.425 30.300 0.066 0.000 0.999 16 R HN 0.261 nan 8.270 nan 0.000 0.460 17 c N 5.819 124.433 118.600 0.024 0.000 2.411 17 c HA 0.660 5.233 4.570 0.005 0.000 0.330 17 c C 0.012 174.117 174.090 0.024 0.000 1.224 17 c CA -0.709 55.627 56.329 0.011 0.000 1.770 17 c CB 0.221 42.718 42.510 -0.022 0.000 2.297 17 c HN 0.867 nan 8.230 nan 0.000 0.507 18 I N -0.586 120.005 120.570 0.035 0.000 2.994 18 I HA 0.590 4.763 4.170 0.005 0.000 0.306 18 I C -3.134 172.855 176.117 -0.213 0.000 1.195 18 I CA -2.689 58.570 61.300 -0.069 0.000 1.001 18 I CB 1.680 39.774 38.000 0.156 0.000 1.244 18 I HN 0.259 nan 8.210 nan 0.000 0.437 19 P HA 0.007 nan 4.420 nan 0.000 0.264 19 P C 0.271 177.392 177.300 -0.298 0.000 1.183 19 P CA 0.136 62.878 63.100 -0.596 0.000 0.763 19 P CB 0.504 31.479 31.700 -1.209 0.000 0.807 20 E N 3.154 123.269 120.200 -0.142 0.000 2.118 20 E HA -0.287 4.066 4.350 0.005 0.000 0.195 20 E C 0.879 177.402 176.600 -0.129 0.000 0.992 20 E CA 1.319 57.666 56.400 -0.089 0.000 0.804 20 E CB -0.680 28.941 29.700 -0.131 0.000 0.741 20 E HN 0.565 nan 8.360 nan 0.000 0.458 21 H N -1.135 117.925 119.070 -0.017 0.000 2.567 21 H HA -0.057 4.503 4.556 0.008 0.000 0.276 21 H C 0.432 175.896 175.328 0.226 0.000 1.016 21 H CA 0.733 56.828 56.048 0.077 0.000 1.186 21 H CB -0.032 29.787 29.762 0.095 0.000 1.351 21 H HN 0.402 nan 8.280 nan 0.000 0.605 22 W N 1.946 123.241 121.300 -0.009 0.000 3.256 22 W HA 0.008 4.669 4.660 0.002 0.000 0.269 22 W C 0.916 177.324 176.519 -0.184 0.000 1.310 22 W CA -0.181 57.124 57.345 -0.066 0.000 1.673 22 W CB -0.643 28.791 29.460 -0.043 0.000 1.115 22 W HN -0.055 nan 8.180 nan 0.000 0.686 23 T N -2.322 112.191 114.554 -0.070 0.000 2.913 23 T HA 0.118 4.470 4.350 0.005 0.000 0.297 23 T C 0.666 175.259 174.700 -0.179 0.000 1.029 23 T CA -0.646 61.276 62.100 -0.296 0.000 1.104 23 T CB 1.583 70.193 68.868 -0.429 0.000 0.964 23 T HN 0.147 nan 8.240 nan 0.000 0.532 24 c N 4.078 122.547 118.600 -0.219 0.000 3.200 24 c HA -0.129 4.444 4.570 0.005 0.000 0.263 24 c C 0.872 174.904 174.090 -0.097 0.000 1.345 24 c CA 0.992 57.229 56.329 -0.154 0.000 2.274 24 c CB -2.735 39.705 42.510 -0.117 0.000 1.459 24 c HN 1.144 nan 8.230 nan 0.000 0.501 25 D N -0.503 119.835 120.400 -0.104 0.000 2.527 25 D HA 0.341 4.984 4.640 0.005 0.000 0.224 25 D C 1.320 177.568 176.300 -0.088 0.000 1.217 25 D CA 0.653 54.607 54.000 -0.077 0.000 0.819 25 D CB -0.176 40.584 40.800 -0.068 0.000 1.061 25 D HN 1.376 nan 8.370 nan 0.000 0.515 26 G N 0.073 108.821 108.800 -0.087 0.000 2.213 26 G HA2 -0.204 3.759 3.960 0.005 0.000 0.236 26 G HA3 -0.204 3.759 3.960 0.005 0.000 0.236 26 G C -0.417 174.443 174.900 -0.066 0.000 0.991 26 G CA 0.081 45.145 45.100 -0.060 0.000 0.629 26 G HN 0.397 nan 8.290 nan 0.000 0.517 27 D N 0.229 120.561 120.400 -0.113 0.000 2.248 27 D HA 0.414 5.056 4.640 0.005 0.000 0.246 27 D C -0.424 175.819 176.300 -0.096 0.000 1.027 27 D CA -0.632 53.300 54.000 -0.113 0.000 0.853 27 D CB 1.218 41.895 40.800 -0.204 0.000 1.243 27 D HN 0.063 nan 8.370 nan 0.000 0.462 28 N N 1.833 120.519 118.700 -0.024 0.000 2.968 28 N HA -0.004 4.739 4.740 0.005 0.000 0.271 28 N C 0.122 175.647 175.510 0.025 0.000 1.174 28 N CA -0.046 53.018 53.050 0.022 0.000 1.096 28 N CB 0.160 38.737 38.487 0.149 0.000 1.403 28 N HN 0.228 nan 8.380 nan 0.000 0.522 29 D N 0.625 121.033 120.400 0.013 0.000 2.224 29 D HA -0.094 4.549 4.640 0.005 0.000 0.205 29 D C 1.208 177.605 176.300 0.162 0.000 0.965 29 D CA 0.813 54.873 54.000 0.099 0.000 0.852 29 D CB 0.204 41.146 40.800 0.238 0.000 0.947 29 D HN 0.499 nan 8.370 nan 0.000 0.494 30 c N -0.231 118.454 118.600 0.142 0.000 2.464 30 c HA 0.187 4.760 4.570 0.005 0.000 0.278 30 c C 2.166 176.333 174.090 0.128 0.000 1.375 30 c CA 0.819 57.243 56.329 0.160 0.000 1.761 30 c CB -0.464 42.156 42.510 0.184 0.000 1.944 30 c HN 0.619 nan 8.230 nan 0.000 0.509 31 G N 1.351 110.222 108.800 0.118 0.000 2.268 31 G HA2 -0.269 3.693 3.960 0.005 0.000 0.240 31 G HA3 -0.269 3.693 3.960 0.005 0.000 0.240 31 G C 0.446 175.418 174.900 0.120 0.000 1.010 31 G CA 0.744 45.907 45.100 0.105 0.000 0.618 31 G HN 0.608 nan 8.290 nan 0.000 0.516 32 D N -1.407 119.077 120.400 0.140 0.000 2.440 32 D HA 0.312 4.955 4.640 0.005 0.000 0.216 32 D C 0.947 177.392 176.300 0.241 0.000 1.150 32 D CA -0.138 53.953 54.000 0.152 0.000 0.832 32 D CB -0.303 40.569 40.800 0.120 0.000 0.992 32 D HN 0.837 nan 8.370 nan 0.000 0.502 33 Y N 0.765 121.103 120.300 0.063 0.000 4.916 33 Y HA -0.386 4.165 4.550 0.002 0.000 0.247 33 Y C 1.632 177.576 175.900 0.074 0.000 0.962 33 Y CA 1.092 59.224 58.100 0.054 0.000 1.933 33 Y CB -2.034 36.450 38.460 0.040 0.000 1.451 33 Y HN 0.192 nan 8.280 nan 0.000 0.539 34 S N 0.030 115.820 115.700 0.150 0.000 2.419 34 S HA -0.184 4.289 4.470 0.005 0.000 0.233 34 S C 1.578 176.239 174.600 0.101 0.000 1.016 34 S CA 1.295 59.595 58.200 0.167 0.000 0.974 34 S CB -0.347 62.993 63.200 0.234 0.000 0.786 34 S HN 0.734 nan 8.310 nan 0.000 0.492 35 D N 0.886 121.255 120.400 -0.053 0.000 2.347 35 D HA -0.047 4.596 4.640 0.005 0.000 0.213 35 D C 1.111 177.158 176.300 -0.422 0.000 0.985 35 D CA 0.483 54.233 54.000 -0.416 0.000 0.879 35 D CB -0.231 40.340 40.800 -0.383 0.000 0.919 35 D HN 0.391 nan 8.370 nan 0.000 0.526 36 E N 1.035 120.934 120.200 -0.501 0.000 2.501 36 E HA 0.041 4.394 4.350 0.005 0.000 0.201 36 E C 0.574 176.874 176.600 -0.499 0.000 1.016 36 E CA 0.054 56.063 56.400 -0.651 0.000 0.920 36 E CB 0.577 29.586 29.700 -1.153 0.000 1.023 36 E HN 0.423 nan 8.360 nan 0.000 0.474 37 T N -1.513 112.898 114.554 -0.239 0.000 2.855 37 T HA -0.042 4.310 4.350 0.005 0.000 0.314 37 T C 1.243 175.983 174.700 0.067 0.000 1.077 37 T CA -0.055 62.071 62.100 0.043 0.000 1.095 37 T CB 1.158 70.087 68.868 0.102 0.000 0.987 37 T HN 0.089 nan 8.240 nan 0.000 0.546 38 H N 2.083 121.190 119.070 0.061 0.000 2.352 38 H HA -0.047 4.513 4.556 0.005 0.000 0.299 38 H C 2.262 177.603 175.328 0.022 0.000 1.097 38 H CA 2.408 58.480 56.048 0.039 0.000 1.311 38 H CB -0.853 28.940 29.762 0.051 0.000 1.377 38 H HN 0.810 nan 8.280 nan 0.000 0.504 39 A N 0.775 123.527 122.820 -0.113 0.000 1.892 39 A HA -0.255 4.068 4.320 0.005 0.000 0.218 39 A C 2.334 179.840 177.584 -0.129 0.000 1.188 39 A CA 1.911 53.855 52.037 -0.155 0.000 0.631 39 A CB -0.562 18.428 19.000 -0.016 0.000 0.822 39 A HN 0.622 nan 8.150 nan 0.000 0.447 40 N N -0.352 118.303 118.700 -0.075 0.000 2.244 40 N HA -0.117 4.626 4.740 0.005 0.000 0.183 40 N C 1.749 177.192 175.510 -0.111 0.000 1.016 40 N CA 1.467 54.469 53.050 -0.080 0.000 0.866 40 N CB -0.653 37.763 38.487 -0.119 0.000 0.980 40 N HN 0.547 nan 8.380 nan 0.000 0.430 41 c N 0.671 119.200 118.600 -0.118 0.000 2.429 41 c HA -0.087 4.485 4.570 0.005 0.000 0.277 41 c C 2.859 176.889 174.090 -0.099 0.000 1.262 41 c CA 1.562 57.836 56.329 -0.091 0.000 1.733 41 c CB -1.345 41.142 42.510 -0.038 0.000 2.010 41 c HN 0.602 nan 8.230 nan 0.000 0.483 42 T N -0.907 113.544 114.554 -0.173 0.000 3.051 42 T HA -0.097 4.256 4.350 0.005 0.000 0.269 42 T C 1.140 175.788 174.700 -0.088 0.000 1.127 42 T CA 1.277 63.290 62.100 -0.145 0.000 1.107 42 T CB -0.502 68.225 68.868 -0.234 0.000 0.898 42 T HN 0.509 nan 8.240 nan 0.000 0.517 43 N N 1.040 119.692 118.700 -0.080 0.000 2.336 43 N HA 0.104 4.847 4.740 0.005 0.000 0.189 43 N C 0.414 175.899 175.510 -0.042 0.000 1.113 43 N CA 0.115 53.135 53.050 -0.050 0.000 0.858 43 N CB 0.247 38.712 38.487 -0.037 0.000 0.970 43 N HN 0.562 nan 8.380 nan 0.000 0.471 44 Q N 0.000 119.773 119.800 -0.046 0.000 0.000 44 Q HA 0.000 4.343 4.340 0.005 0.000 0.000 44 Q CA 0.000 55.783 55.803 -0.033 0.000 0.000 44 Q CB 0.000 28.717 28.738 -0.035 0.000 0.000 44 Q HN 0.000 nan 8.270 nan 0.000 0.000