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 2eoj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE NPYECCECGK VFSRKDQLVS HQKTHSGQSG PSSG 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 4.404 120.103 115.700 -0.001 0.000 2.475 2 S HA 0.348 4.817 4.470 -0.001 0.000 0.249 2 S C -0.415 174.184 174.600 -0.002 0.000 1.298 2 S CA 0.551 58.751 58.200 -0.001 0.000 1.125 2 S CB 0.292 63.491 63.200 -0.001 0.000 1.054 2 S HN 0.259 8.568 8.310 -0.001 0.000 0.484 3 S N 2.572 118.271 115.700 -0.002 0.000 2.740 3 S HA 0.098 4.567 4.470 -0.002 0.000 0.244 3 S C 0.050 174.649 174.600 -0.002 0.000 1.101 3 S CA -0.388 57.811 58.200 -0.002 0.000 1.123 3 S CB 0.437 63.635 63.200 -0.003 0.000 1.012 3 S HN 0.311 8.620 8.310 -0.002 0.000 0.491 4 G N 2.938 111.737 108.800 -0.002 0.000 2.274 4 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.251 4 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.251 4 G C 0.533 175.432 174.900 -0.002 0.000 0.836 4 G CA 0.177 45.277 45.100 -0.001 0.000 1.246 4 G HN -0.030 8.260 8.290 -0.001 0.000 0.355 5 S N 1.083 116.782 115.700 -0.001 0.000 2.930 5 S HA -0.130 4.339 4.470 -0.002 0.000 0.257 5 S C -0.418 174.182 174.600 -0.001 0.000 1.208 5 S CA -0.171 58.028 58.200 -0.002 0.000 1.233 5 S CB -0.160 63.039 63.200 -0.002 0.000 0.900 5 S HN 0.166 8.475 8.310 -0.001 0.000 0.472 6 S N 2.687 118.386 115.700 -0.001 0.000 2.461 6 S HA 0.109 4.579 4.470 0.001 0.000 0.322 6 S C -0.172 174.428 174.600 -0.000 0.000 1.063 6 S CA -0.184 58.016 58.200 0.000 0.000 1.120 6 S CB 0.358 63.559 63.200 0.001 0.000 0.968 6 S HN -0.564 7.626 8.310 -0.001 0.120 0.467 7 G N 7.502 116.302 108.800 -0.000 0.000 2.851 7 G HA2 -0.183 3.777 3.960 0.001 0.000 0.272 7 G HA3 -0.183 3.777 3.960 0.000 0.000 0.272 7 G C -0.360 174.538 174.900 -0.003 0.000 1.100 7 G CA -0.168 44.932 45.100 -0.000 0.000 1.197 7 G HN 0.180 8.470 8.290 0.000 0.000 0.561 8 T N -0.316 114.236 114.554 -0.005 0.000 2.825 8 T HA -0.232 4.115 4.350 -0.006 0.000 0.270 8 T C 0.602 175.298 174.700 -0.008 0.000 0.919 8 T CA 0.396 62.492 62.100 -0.006 0.000 1.159 8 T CB -0.792 68.071 68.868 -0.007 0.000 0.889 8 T HN -0.308 7.930 8.240 -0.004 0.000 0.565 9 G N 5.040 113.836 108.800 -0.008 0.000 2.570 9 G HA2 -0.206 3.747 3.960 -0.011 0.000 0.686 9 G HA3 -0.206 3.748 3.960 -0.010 0.000 0.686 9 G C -2.338 172.555 174.900 -0.011 0.000 1.257 9 G CA -0.811 44.282 45.100 -0.010 0.000 0.846 9 G HN -0.275 8.010 8.290 -0.008 0.000 0.627 10 E N -1.748 118.442 120.200 -0.016 0.000 2.275 10 E HA 0.238 4.579 4.350 -0.016 0.000 0.270 10 E C -1.647 174.931 176.600 -0.035 0.000 0.882 10 E CA -0.970 55.417 56.400 -0.022 0.000 0.758 10 E CB 1.339 31.024 29.700 -0.025 0.000 1.195 10 E HN 0.011 8.361 8.360 -0.017 0.000 0.419 11 N N 3.305 121.979 118.700 -0.043 0.000 2.329 11 N HA 0.369 5.046 4.740 -0.104 0.000 0.282 11 N C -1.877 173.545 175.510 -0.147 0.000 1.198 11 N CA -1.701 51.299 53.050 -0.083 0.000 0.790 11 N CB 2.044 40.517 38.487 -0.024 0.000 1.579 11 N HN 0.110 8.473 8.380 -0.029 0.000 0.475 12 P HA -0.042 4.227 4.420 -0.252 0.000 0.230 12 P C -1.198 175.852 177.300 -0.416 0.000 1.158 12 P CA 0.982 63.804 63.100 -0.465 0.000 0.769 12 P CB 0.522 31.767 31.700 -0.758 0.000 0.807 13 Y N -1.621 118.707 120.300 0.047 0.000 2.805 13 Y HA 0.236 4.800 4.550 0.024 0.000 0.339 13 Y C -2.366 173.602 175.900 0.113 0.000 1.012 13 Y CA -3.241 54.895 58.100 0.060 0.000 1.262 13 Y CB -0.662 37.842 38.460 0.074 0.000 1.100 13 Y HN -0.202 7.862 8.280 -0.260 0.060 0.559 14 E N 3.242 123.553 120.200 0.185 0.000 2.331 14 E HA 0.262 4.861 4.350 0.215 -0.120 0.243 14 E C -1.600 175.075 176.600 0.125 0.000 0.925 14 E CA -1.689 54.803 56.400 0.155 0.000 0.760 14 E CB 1.494 31.242 29.700 0.080 0.000 1.254 14 E HN 0.114 8.557 8.360 0.139 0.000 0.419 15 C N 8.035 127.438 119.300 0.172 0.000 2.665 15 C HA -0.148 4.343 4.460 0.050 0.000 0.397 15 C C 0.924 175.935 174.990 0.036 0.000 1.395 15 C CA 1.045 60.128 59.018 0.107 0.000 1.462 15 C CB -1.227 26.670 27.740 0.262 0.000 2.323 15 C HN 0.805 9.121 8.230 0.276 0.080 0.617 16 C N 7.000 126.295 119.300 -0.008 0.000 2.440 16 C HA -0.244 4.220 4.460 0.006 0.000 0.278 16 C C 0.970 175.930 174.990 -0.050 0.000 1.295 16 C CA 2.488 61.496 59.018 -0.016 0.000 1.738 16 C CB -0.721 27.011 27.740 -0.014 0.000 1.987 16 C HN 0.841 9.065 8.230 -0.010 0.000 0.492 17 E N -1.513 118.603 120.200 -0.140 0.000 2.082 17 E HA -0.295 3.996 4.350 -0.098 0.000 0.215 17 E C 0.906 177.458 176.600 -0.080 0.000 1.048 17 E CA 2.443 58.726 56.400 -0.194 0.000 0.869 17 E CB -0.317 29.020 29.700 -0.605 0.000 0.773 17 E HN 0.287 8.535 8.360 -0.166 0.013 0.466 18 C N -4.844 114.419 119.300 -0.062 0.000 2.464 18 C HA 0.233 4.748 4.460 0.091 0.000 0.348 18 C C 1.088 176.125 174.990 0.079 0.000 1.367 18 C CA -0.269 58.804 59.018 0.093 0.000 2.012 18 C CB 2.924 30.815 27.740 0.252 0.000 2.434 18 C HN -0.353 7.775 8.230 -0.170 0.000 0.536 19 G N 2.423 111.272 108.800 0.081 0.000 2.462 19 G HA2 -0.257 3.821 3.960 0.056 0.000 0.124 19 G HA3 -0.257 3.734 3.960 0.051 0.000 0.124 19 G C -1.794 173.150 174.900 0.073 0.000 1.062 19 G CA -0.254 44.886 45.100 0.066 0.000 0.764 19 G HN 0.022 8.366 8.290 0.089 0.000 0.485 20 K N 0.566 121.036 120.400 0.117 0.000 2.376 20 K HA 0.383 4.692 4.320 -0.018 0.000 0.257 20 K C -1.724 174.967 176.600 0.151 0.000 0.939 20 K CA -1.259 55.059 56.287 0.051 0.000 0.809 20 K CB 2.667 35.141 32.500 -0.044 0.000 1.121 20 K HN -0.571 7.780 8.250 0.167 0.000 0.425 21 V N 3.799 123.727 119.914 0.024 0.000 2.863 21 V HA 0.697 5.205 4.120 0.324 -0.194 0.307 21 V C 0.084 176.193 176.094 0.026 0.000 1.061 21 V CA -0.786 61.603 62.300 0.148 0.000 1.024 21 V CB 1.230 33.090 31.823 0.061 0.000 1.049 21 V HN 0.274 8.421 8.190 -0.071 0.000 0.471 22 F N 2.755 122.747 119.950 0.070 0.000 2.691 22 F HA 0.386 4.924 4.527 0.018 0.000 0.334 22 F C -0.601 175.292 175.800 0.155 0.000 1.107 22 F CA -1.193 56.848 58.000 0.069 0.000 0.991 22 F CB 2.878 41.895 39.000 0.028 0.000 1.400 22 F HN 0.192 8.801 8.300 0.516 0.000 0.503 23 S N -0.868 115.021 115.700 0.314 0.000 2.452 23 S HA -0.034 4.582 4.470 0.244 0.000 0.225 23 S C -0.594 174.201 174.600 0.324 0.000 1.057 23 S CA 0.793 59.145 58.200 0.254 0.000 0.949 23 S CB 0.776 64.056 63.200 0.133 0.000 0.836 23 S HN 0.013 8.502 8.310 0.299 0.000 0.518 24 R N 0.483 121.061 120.500 0.131 0.000 2.534 24 R HA 0.218 4.568 4.340 0.018 0.000 0.301 24 R C -0.197 175.776 176.300 -0.546 0.000 0.961 24 R CA -1.351 54.684 56.100 -0.109 0.000 0.871 24 R CB 1.403 31.686 30.300 -0.030 0.000 1.170 24 R HN -0.378 7.974 8.270 0.138 0.000 0.446 25 K N 4.843 124.485 120.400 -1.264 0.000 2.090 25 K HA -0.515 2.976 4.320 -1.381 0.000 0.218 25 K C 0.884 177.194 176.600 -0.482 0.000 1.055 25 K CA 3.966 59.607 56.287 -1.076 0.000 0.941 25 K CB -0.377 31.715 32.500 -0.681 0.000 0.722 25 K HN 0.662 8.044 8.250 -1.447 0.000 0.458 26 D N -2.507 117.715 120.400 -0.298 0.000 2.230 26 D HA -0.451 4.100 4.640 -0.148 0.000 0.189 26 D C 2.238 178.444 176.300 -0.155 0.000 1.006 26 D CA 3.408 57.307 54.000 -0.168 0.000 0.853 26 D CB -1.025 39.718 40.800 -0.095 0.000 0.959 26 D HN 0.247 8.447 8.370 -0.286 -0.001 0.449 27 Q N -1.525 118.212 119.800 -0.106 0.000 2.152 27 Q HA -0.300 4.066 4.340 0.043 0.000 0.206 27 Q C 2.742 178.573 176.000 -0.283 0.000 0.985 27 Q CA 2.157 57.963 55.803 0.005 0.000 0.863 27 Q CB -0.694 28.202 28.738 0.263 0.000 0.904 27 Q HN -0.217 7.997 8.270 -0.094 0.000 0.422 28 L N 0.008 120.855 121.223 -0.628 0.000 2.005 28 L HA -0.313 2.711 4.340 -2.193 0.000 0.207 28 L C 1.632 178.224 176.870 -0.462 0.000 1.072 28 L CA 3.120 57.339 54.840 -1.035 0.000 0.744 28 L CB -0.253 41.384 42.059 -0.703 0.000 0.895 28 L HN -0.293 7.550 8.230 -0.456 0.114 0.433 29 V N 0.055 119.797 119.914 -0.286 0.000 2.250 29 V HA -0.666 3.372 4.120 -0.135 0.000 0.250 29 V C 2.081 178.116 176.094 -0.098 0.000 1.060 29 V CA 5.203 67.410 62.300 -0.155 0.000 1.030 29 V CB -0.573 31.177 31.823 -0.121 0.000 0.643 29 V HN 0.408 8.306 8.190 -0.310 0.106 0.445 30 S N -2.421 113.232 115.700 -0.078 0.000 2.440 30 S HA -0.357 4.102 4.470 -0.018 0.000 0.238 30 S C 1.926 176.548 174.600 0.035 0.000 1.010 30 S CA 3.341 61.533 58.200 -0.013 0.000 0.972 30 S CB -0.145 63.066 63.200 0.019 0.000 0.774 30 S HN -0.532 7.716 8.310 -0.104 0.000 0.501 31 H N 1.825 120.838 119.070 -0.094 0.000 2.355 31 H HA 0.013 4.622 4.556 0.089 0.000 0.303 31 H C 2.673 178.066 175.328 0.110 0.000 1.061 31 H CA 2.816 58.874 56.048 0.016 0.000 1.368 31 H CB 0.672 30.408 29.762 -0.043 0.000 1.412 31 H HN -0.139 7.924 8.280 -0.054 0.185 0.523 32 Q N -0.901 118.890 119.800 -0.016 0.000 2.364 32 Q HA -0.297 4.089 4.340 0.078 0.000 0.209 32 Q C 2.292 178.291 176.000 -0.002 0.000 0.977 32 Q CA 2.677 58.483 55.803 0.004 0.000 0.885 32 Q CB -0.207 28.510 28.738 -0.035 0.000 0.941 32 Q HN 0.362 8.505 8.270 -0.037 0.106 0.464 33 K N -0.979 119.398 120.400 -0.038 0.000 2.063 33 K HA -0.198 4.104 4.320 -0.030 0.000 0.208 33 K C 1.320 177.882 176.600 -0.065 0.000 1.048 33 K CA 2.778 59.040 56.287 -0.042 0.000 0.928 33 K CB -0.156 32.322 32.500 -0.038 0.000 0.713 33 K HN -0.328 7.849 8.250 -0.041 0.048 0.442 34 T N -1.721 112.755 114.554 -0.130 0.000 3.330 34 T HA 0.000 4.270 4.350 -0.134 0.000 0.249 34 T C -1.270 173.221 174.700 -0.348 0.000 0.980 34 T CA -0.047 61.930 62.100 -0.205 0.000 0.920 34 T CB -0.081 68.651 68.868 -0.226 0.000 1.065 34 T HN -0.592 7.555 8.240 -0.142 0.007 0.588 35 H N 0.435 119.429 119.070 -0.126 0.000 2.834 35 H HA 0.157 4.655 4.556 -0.098 0.000 0.369 35 H C -1.350 173.940 175.328 -0.064 0.000 1.174 35 H CA -1.495 54.488 56.048 -0.108 0.000 1.165 35 H CB 3.087 32.764 29.762 -0.141 0.000 1.820 35 H HN -0.590 7.503 8.280 -0.025 0.172 0.558 36 S N -0.293 115.484 115.700 0.128 0.000 2.571 36 S HA -0.227 4.264 4.470 0.035 0.000 0.298 36 S C -0.739 173.882 174.600 0.036 0.000 1.280 36 S CA 1.630 59.864 58.200 0.057 0.000 1.052 36 S CB 0.050 63.281 63.200 0.051 0.000 0.799 36 S HN 0.261 8.693 8.310 0.205 0.000 0.501 37 G N 2.556 111.366 108.800 0.017 0.000 2.350 37 G HA2 -0.156 3.808 3.960 0.006 0.000 0.304 37 G HA3 -0.156 3.809 3.960 0.008 0.000 0.304 37 G C -2.308 172.593 174.900 0.002 0.000 1.421 37 G CA -0.639 44.466 45.100 0.008 0.000 0.934 37 G HN -0.300 7.998 8.290 0.014 0.000 0.632 38 Q N -0.717 119.083 119.800 -0.001 0.000 2.283 38 Q HA 0.055 4.393 4.340 -0.002 0.000 0.269 38 Q C -0.802 175.195 176.000 -0.005 0.000 1.187 38 Q CA 0.840 56.641 55.803 -0.003 0.000 0.922 38 Q CB 0.141 28.878 28.738 -0.003 0.000 1.323 38 Q HN 0.061 8.331 8.270 -0.001 0.000 0.432 39 S N 3.707 119.403 115.700 -0.006 0.000 2.584 39 S HA 0.111 4.575 4.470 -0.009 0.000 0.282 39 S C -1.352 173.242 174.600 -0.009 0.000 1.138 39 S CA 0.548 58.742 58.200 -0.009 0.000 0.987 39 S CB 0.648 63.841 63.200 -0.012 0.000 1.137 39 S HN 0.344 8.651 8.310 -0.005 0.000 0.457 40 G N 3.197 111.992 108.800 -0.009 0.000 2.489 40 G HA2 0.269 4.223 3.960 -0.010 0.000 0.305 40 G HA3 0.269 4.225 3.960 -0.007 0.000 0.305 40 G C -2.685 172.211 174.900 -0.007 0.000 1.311 40 G CA 0.231 45.326 45.100 -0.008 0.000 0.813 40 G HN -0.359 7.926 8.290 -0.008 0.000 0.480 41 P HA 0.083 4.499 4.420 -0.006 0.000 0.266 41 P C -0.402 176.895 177.300 -0.005 0.000 1.419 41 P CA -0.265 62.832 63.100 -0.006 0.000 1.112 41 P CB -0.894 30.802 31.700 -0.006 0.000 1.438 42 S N 4.215 119.912 115.700 -0.005 0.000 2.661 42 S HA 0.175 4.643 4.470 -0.004 0.000 0.265 42 S C 0.521 175.119 174.600 -0.004 0.000 1.225 42 S CA -0.332 57.865 58.200 -0.004 0.000 0.986 42 S CB 1.458 64.656 63.200 -0.004 0.000 1.008 42 S HN -0.133 8.173 8.310 -0.006 0.000 0.565 43 S N 0.640 116.338 115.700 -0.003 0.000 2.384 43 S HA 0.221 4.689 4.470 -0.003 0.000 0.217 43 S C 0.220 174.818 174.600 -0.003 0.000 1.041 43 S CA 1.203 59.402 58.200 -0.003 0.000 0.948 43 S CB -0.299 62.899 63.200 -0.003 0.000 0.872 43 S HN 0.877 9.185 8.310 -0.003 0.000 0.512 44 G N 0.000 108.798 108.800 -0.003 0.000 0.000 44 G HA2 0.000 nan 3.960 nan 0.000 0.000 44 G HA3 0.000 3.958 3.960 -0.003 0.000 0.000 44 G CA 0.000 45.098 45.100 -0.003 0.000 0.000 44 G HN 0.000 8.288 8.290 -0.003 0.000 0.000