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 2emj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPFECAECGK SFSISSQLAT 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 4.395 120.094 115.700 -0.002 0.000 2.528 2 S HA 0.231 4.700 4.470 -0.002 0.000 0.303 2 S C -0.612 173.986 174.600 -0.003 0.000 1.123 2 S CA -0.303 57.895 58.200 -0.002 0.000 1.138 2 S CB 0.482 63.680 63.200 -0.003 0.000 0.984 2 S HN -0.003 8.305 8.310 -0.002 0.000 0.474 3 S N 4.420 120.118 115.700 -0.003 0.000 2.565 3 S HA 0.265 4.734 4.470 -0.003 0.000 0.290 3 S C -0.529 174.069 174.600 -0.003 0.000 1.150 3 S CA -0.018 58.181 58.200 -0.003 0.000 1.058 3 S CB 0.686 63.885 63.200 -0.002 0.000 1.032 3 S HN 0.401 8.710 8.310 -0.002 0.000 0.510 4 G N 4.117 112.915 108.800 -0.003 0.000 3.112 4 G HA2 -0.106 3.852 3.960 -0.004 0.000 0.234 4 G HA3 -0.106 3.852 3.960 -0.004 0.000 0.234 4 G C -1.615 173.282 174.900 -0.004 0.000 3.847 4 G CA 0.106 45.203 45.100 -0.004 0.000 0.449 4 G HN 0.079 8.368 8.290 -0.003 0.000 0.332 5 S N 1.566 117.264 115.700 -0.004 0.000 2.498 5 S HA 0.372 4.839 4.470 -0.005 0.000 0.317 5 S C -0.412 174.185 174.600 -0.005 0.000 1.090 5 S CA -0.188 58.010 58.200 -0.004 0.000 1.089 5 S CB 0.579 63.777 63.200 -0.004 0.000 0.997 5 S HN 0.036 8.344 8.310 -0.004 0.000 0.470 6 S N 3.681 119.377 115.700 -0.005 0.000 2.636 6 S HA 0.370 4.837 4.470 -0.006 0.000 0.268 6 S C -1.475 173.121 174.600 -0.007 0.000 1.159 6 S CA 0.417 58.614 58.200 -0.006 0.000 0.815 6 S CB 0.692 63.888 63.200 -0.006 0.000 1.130 6 S HN 0.269 8.576 8.310 -0.006 0.000 0.471 7 G N 1.180 109.976 108.800 -0.007 0.000 2.755 7 G HA2 0.420 4.374 3.960 -0.009 0.000 0.297 7 G HA3 0.420 4.375 3.960 -0.008 0.000 0.297 7 G C -1.838 173.056 174.900 -0.010 0.000 1.441 7 G CA -0.428 44.666 45.100 -0.009 0.000 0.964 7 G HN 0.371 8.656 8.290 -0.007 0.000 0.540 8 T N 0.616 115.162 114.554 -0.012 0.000 3.415 8 T HA 0.072 4.413 4.350 -0.015 0.000 0.282 8 T C 0.332 175.021 174.700 -0.019 0.000 1.007 8 T CA -0.339 61.752 62.100 -0.016 0.000 0.958 8 T CB 0.703 69.561 68.868 -0.017 0.000 1.171 8 T HN -0.002 8.230 8.240 -0.012 0.000 0.500 9 G N 2.309 111.099 108.800 -0.016 0.000 2.330 9 G HA2 -0.264 3.689 3.960 -0.011 0.000 0.239 9 G HA3 -0.264 3.685 3.960 -0.019 0.000 0.239 9 G C -1.234 173.655 174.900 -0.018 0.000 0.818 9 G CA -0.041 45.049 45.100 -0.016 0.000 1.189 9 G HN -0.177 8.046 8.290 -0.013 0.059 0.337 10 E N 1.340 121.532 120.200 -0.012 0.000 2.359 10 E HA 0.019 4.359 4.350 -0.015 0.000 0.255 10 E C -0.127 176.471 176.600 -0.003 0.000 1.191 10 E CA -0.560 55.833 56.400 -0.012 0.000 0.952 10 E CB 1.046 30.739 29.700 -0.012 0.000 1.152 10 E HN -0.093 8.261 8.360 -0.010 0.000 0.496 11 K N -0.857 119.544 120.400 0.002 0.000 2.597 11 K HA 0.149 4.483 4.320 0.023 0.000 0.282 11 K C -2.237 174.363 176.600 -0.001 0.000 0.975 11 K CA -1.714 54.587 56.287 0.024 0.000 0.867 11 K CB 1.524 34.060 32.500 0.061 0.000 1.465 11 K HN -0.044 8.203 8.250 -0.005 0.000 0.417 12 P HA -0.002 4.311 4.420 -0.179 0.000 0.221 12 P C -0.269 176.835 177.300 -0.327 0.000 1.150 12 P CA 1.009 63.980 63.100 -0.214 0.000 0.800 12 P CB 0.591 32.100 31.700 -0.318 0.000 0.787 13 F N -0.208 119.781 119.950 0.064 0.000 2.318 13 F HA 0.216 4.794 4.527 0.085 0.000 0.356 13 F C -1.920 173.953 175.800 0.122 0.000 1.109 13 F CA -1.507 56.555 58.000 0.105 0.000 1.234 13 F CB -0.424 38.665 39.000 0.148 0.000 1.545 13 F HN -0.437 7.956 8.300 0.200 0.027 0.534 14 E N 2.650 122.960 120.200 0.184 0.000 2.214 14 E HA 0.258 4.673 4.350 0.108 0.000 0.274 14 E C -1.474 175.215 176.600 0.147 0.000 0.977 14 E CA -1.710 54.764 56.400 0.122 0.000 0.827 14 E CB 3.389 33.116 29.700 0.045 0.000 1.130 14 E HN -0.114 8.310 8.360 0.107 0.000 0.394 15 C N 5.249 124.624 119.300 0.125 0.000 2.273 15 C HA 0.260 4.828 4.460 0.181 0.000 0.328 15 C C -1.047 173.985 174.990 0.070 0.000 1.275 15 C CA -1.512 57.598 59.018 0.153 0.000 1.704 15 C CB 0.408 28.294 27.740 0.243 0.000 2.326 15 C HN 0.479 8.750 8.230 0.069 0.000 0.517 16 A N 6.738 129.579 122.820 0.034 0.000 2.833 16 A HA 0.269 4.589 4.320 0.000 0.000 0.293 16 A C 0.008 177.552 177.584 -0.066 0.000 1.338 16 A CA 0.382 52.414 52.037 -0.007 0.000 0.959 16 A CB -0.507 18.492 19.000 -0.003 0.000 1.094 16 A HN 0.695 8.874 8.150 0.049 0.000 0.569 17 E N -1.597 118.525 120.200 -0.130 0.000 2.406 17 E HA 0.085 4.307 4.350 -0.213 0.000 0.204 17 E C 0.490 177.005 176.600 -0.141 0.000 0.820 17 E CA 0.897 57.112 56.400 -0.308 0.000 1.136 17 E CB 1.978 31.070 29.700 -1.015 0.000 1.129 17 E HN 0.082 8.313 8.360 -0.061 0.092 0.530 18 C N -4.921 114.391 119.300 0.020 0.000 2.683 18 C HA 0.507 5.027 4.460 0.100 0.000 0.491 18 C C 0.495 175.540 174.990 0.092 0.000 1.342 18 C CA -0.149 58.953 59.018 0.140 0.000 2.476 18 C CB 3.172 31.109 27.740 0.329 0.000 3.150 18 C HN -0.223 8.040 8.230 0.054 0.000 0.551 19 G N 1.530 110.381 108.800 0.085 0.000 2.245 19 G HA2 -0.233 3.736 3.960 0.016 0.000 0.116 19 G HA3 -0.233 3.739 3.960 0.021 0.000 0.116 19 G C -1.112 173.778 174.900 -0.017 0.000 1.054 19 G CA -0.211 44.906 45.100 0.027 0.000 0.728 19 G HN -0.095 8.271 8.290 0.127 0.000 0.483 20 K N -0.778 119.598 120.400 -0.041 0.000 2.288 20 K HA 0.490 4.674 4.320 -0.227 0.000 0.234 20 K C -1.396 175.027 176.600 -0.294 0.000 1.037 20 K CA -1.922 54.221 56.287 -0.239 0.000 0.914 20 K CB 2.934 35.174 32.500 -0.434 0.000 1.197 20 K HN -0.080 8.195 8.250 0.041 0.000 0.471 21 S N -2.607 112.732 115.700 -0.601 0.000 2.588 21 S HA 0.840 5.365 4.470 -0.145 -0.142 0.269 21 S C -1.424 172.657 174.600 -0.865 0.000 1.157 21 S CA -1.148 56.793 58.200 -0.432 0.000 0.824 21 S CB 2.790 65.877 63.200 -0.187 0.000 1.126 21 S HN 0.028 7.834 8.310 -0.840 0.000 0.464 22 F N -1.710 118.261 119.950 0.034 0.000 2.715 22 F HA 0.341 4.862 4.527 -0.011 0.000 0.318 22 F C -0.738 175.118 175.800 0.093 0.000 1.141 22 F CA -0.978 57.032 58.000 0.017 0.000 0.950 22 F CB 3.037 42.005 39.000 -0.053 0.000 1.374 22 F HN 0.136 8.559 8.300 0.205 0.000 0.477 23 S N -0.006 115.845 115.700 0.252 0.000 2.398 23 S HA -0.027 4.584 4.470 0.235 0.000 0.220 23 S C -0.272 174.456 174.600 0.213 0.000 1.046 23 S CA 1.399 59.723 58.200 0.206 0.000 0.953 23 S CB 0.780 64.049 63.200 0.116 0.000 0.856 23 S HN 0.130 8.590 8.310 0.250 0.000 0.506 24 I N -5.539 114.989 120.570 -0.069 0.000 3.076 24 I HA 0.404 4.468 4.170 -0.177 0.000 0.313 24 I C 0.063 175.476 176.117 -1.173 0.000 1.053 24 I CA -2.023 59.044 61.300 -0.388 0.000 1.048 24 I CB 1.433 39.321 38.000 -0.187 0.000 1.264 24 I HN -0.784 7.403 8.210 -0.038 0.000 0.498 25 S N 0.975 115.903 115.700 -1.287 0.000 2.338 25 S HA -0.232 3.195 4.470 -1.737 0.000 0.218 25 S C 1.563 175.828 174.600 -0.558 0.000 1.032 25 S CA 3.481 61.020 58.200 -1.102 0.000 0.999 25 S CB -0.640 62.318 63.200 -0.404 0.000 0.905 25 S HN 0.363 8.223 8.310 -0.750 0.000 0.439 26 S N 0.883 116.371 115.700 -0.354 0.000 2.408 26 S HA -0.448 3.902 4.470 -0.199 0.000 0.241 26 S C 1.527 175.936 174.600 -0.318 0.000 1.080 26 S CA 4.503 62.553 58.200 -0.250 0.000 1.109 26 S CB -0.834 62.265 63.200 -0.170 0.000 0.966 26 S HN 0.249 8.374 8.310 -0.308 0.000 0.449 27 Q N -1.312 118.254 119.800 -0.391 0.000 2.050 27 Q HA -0.222 3.893 4.340 -0.375 0.000 0.202 27 Q C 2.587 177.932 176.000 -1.093 0.000 0.980 27 Q CA 2.795 58.281 55.803 -0.529 0.000 0.840 27 Q CB -0.545 28.024 28.738 -0.280 0.000 0.898 27 Q HN 0.319 8.364 8.270 -0.366 0.006 0.424 28 L N -0.257 120.376 121.223 -0.984 0.000 2.046 28 L HA -0.349 3.071 4.340 -1.534 0.000 0.208 28 L C 1.092 177.732 176.870 -0.382 0.000 1.077 28 L CA 2.583 56.940 54.840 -0.805 0.000 0.747 28 L CB -0.744 41.192 42.059 -0.204 0.000 0.896 28 L HN -0.245 7.462 8.230 -0.736 0.081 0.432 29 A N -0.836 121.809 122.820 -0.292 0.000 1.851 29 A HA -0.428 3.846 4.320 -0.076 0.000 0.216 29 A C 1.964 179.463 177.584 -0.142 0.000 1.195 29 A CA 3.556 55.503 52.037 -0.151 0.000 0.622 29 A CB -0.794 18.127 19.000 -0.131 0.000 0.831 29 A HN 0.545 8.378 8.150 -0.351 0.107 0.444 30 T N -1.394 113.048 114.554 -0.188 0.000 2.918 30 T HA -0.410 3.879 4.350 -0.102 0.000 0.271 30 T C 1.862 176.501 174.700 -0.102 0.000 1.104 30 T CA 4.512 66.531 62.100 -0.136 0.000 1.114 30 T CB -0.175 68.612 68.868 -0.135 0.000 0.855 30 T HN -0.252 7.846 8.240 -0.237 0.000 0.518 31 H N 2.679 121.604 119.070 -0.241 0.000 2.337 31 H HA -0.004 4.511 4.556 -0.068 0.000 0.311 31 H C 1.795 177.091 175.328 -0.053 0.000 1.054 31 H CA 3.218 59.197 56.048 -0.115 0.000 1.385 31 H CB 0.512 30.240 29.762 -0.057 0.000 1.437 31 H HN -0.783 7.185 8.280 -0.193 0.196 0.553 32 Q N -0.924 118.906 119.800 0.050 0.000 2.315 32 Q HA -0.441 4.076 4.340 0.296 0.000 0.213 32 Q C 2.608 178.579 176.000 -0.048 0.000 0.994 32 Q CA 3.229 59.089 55.803 0.096 0.000 0.906 32 Q CB -0.864 27.948 28.738 0.124 0.000 0.918 32 Q HN 0.216 8.565 8.270 0.132 0.000 0.427 33 R N -1.548 118.886 120.500 -0.111 0.000 2.112 33 R HA -0.300 4.005 4.340 -0.059 0.000 0.242 33 R C 3.039 179.245 176.300 -0.157 0.000 1.137 33 R CA 2.984 59.020 56.100 -0.107 0.000 0.944 33 R CB -0.495 29.744 30.300 -0.102 0.000 0.857 33 R HN -0.583 7.567 8.270 -0.106 0.057 0.435 34 I N -6.209 114.178 120.570 -0.305 0.000 2.800 34 I HA -0.286 3.757 4.170 -0.213 0.000 0.266 34 I C 0.666 176.578 176.117 -0.340 0.000 1.249 34 I CA 2.591 63.679 61.300 -0.353 0.000 1.458 34 I CB -0.545 37.156 38.000 -0.498 0.000 1.093 34 I HN -0.093 7.899 8.210 -0.363 0.000 0.466 35 H N -1.581 117.419 119.070 -0.117 0.000 2.506 35 H HA 0.228 4.755 4.556 -0.048 0.000 0.289 35 H C 0.360 175.668 175.328 -0.033 0.000 1.009 35 H CA 0.897 56.909 56.048 -0.060 0.000 1.303 35 H CB 1.895 31.635 29.762 -0.037 0.000 1.453 35 H HN -0.124 7.786 8.280 -0.235 0.229 0.526 36 T N -1.864 112.734 114.554 0.073 0.000 2.769 36 T HA -0.231 4.150 4.350 0.052 0.000 0.293 36 T C 0.212 174.921 174.700 0.015 0.000 0.931 36 T CA 1.533 63.657 62.100 0.040 0.000 1.139 36 T CB -0.233 68.647 68.868 0.021 0.000 0.881 36 T HN -0.144 7.923 8.240 0.041 0.198 0.532 37 G N 6.473 115.284 108.800 0.020 0.000 3.847 37 G HA2 -0.011 3.952 3.960 0.004 0.000 0.189 37 G HA3 -0.011 3.952 3.960 0.005 0.000 0.189 37 G C -0.867 174.040 174.900 0.012 0.000 0.907 37 G CA -0.078 45.028 45.100 0.009 0.000 0.893 37 G HN 0.180 8.486 8.290 0.028 0.000 0.379 38 E N 0.817 121.029 120.200 0.020 0.000 2.435 38 E HA 0.000 4.358 4.350 0.014 0.000 0.254 38 E C -0.668 175.941 176.600 0.014 0.000 1.289 38 E CA -0.039 56.371 56.400 0.017 0.000 0.983 38 E CB 0.717 30.430 29.700 0.023 0.000 1.010 38 E HN -0.163 8.214 8.360 0.029 0.000 0.509 39 K N 0.080 120.486 120.400 0.011 0.000 2.679 39 K HA 0.271 4.596 4.320 0.009 0.000 0.188 39 K C -1.209 175.396 176.600 0.008 0.000 1.055 39 K CA -1.271 55.021 56.287 0.009 0.000 1.006 39 K CB -0.228 32.276 32.500 0.007 0.000 1.317 39 K HN 0.286 8.542 8.250 0.011 0.000 0.584 40 P HA -0.096 4.328 4.420 0.006 0.000 0.214 40 P C -0.087 177.216 177.300 0.005 0.000 1.162 40 P CA 0.728 63.832 63.100 0.007 0.000 0.874 40 P CB 0.596 32.300 31.700 0.006 0.000 0.784 41 S N -1.476 114.227 115.700 0.006 0.000 2.709 41 S HA 0.173 4.645 4.470 0.004 0.000 0.302 41 S C 0.427 175.030 174.600 0.005 0.000 1.127 41 S CA -0.784 57.419 58.200 0.005 0.000 0.905 41 S CB 2.739 65.942 63.200 0.005 0.000 1.151 41 S HN -0.493 7.821 8.310 0.007 0.000 0.510 42 G N 1.388 110.190 108.800 0.004 0.000 2.813 42 G HA2 -0.018 3.944 3.960 0.004 0.000 0.208 42 G HA3 -0.018 3.944 3.960 0.003 0.000 0.208 42 G C -1.262 173.640 174.900 0.004 0.000 1.395 42 G CA -0.024 45.078 45.100 0.004 0.000 0.849 42 G HN 0.219 8.511 8.290 0.004 0.000 0.617 43 P HA 0.102 4.525 4.420 0.004 0.000 0.275 43 P C -1.329 175.975 177.300 0.006 0.000 1.270 43 P CA -0.598 62.505 63.100 0.005 0.000 0.791 43 P CB 0.649 32.352 31.700 0.004 0.000 1.089 44 S N -0.691 115.013 115.700 0.006 0.000 2.646 44 S HA 0.165 4.640 4.470 0.009 0.000 0.276 44 S C 1.286 175.891 174.600 0.008 0.000 1.222 44 S CA -0.513 57.692 58.200 0.008 0.000 1.014 44 S CB 1.474 64.679 63.200 0.008 0.000 0.991 44 S HN -0.097 8.216 8.310 0.006 0.000 0.533 45 S N 1.811 117.517 115.700 0.010 0.000 2.369 45 S HA -0.179 4.296 4.470 0.009 0.000 0.225 45 S C 0.752 175.357 174.600 0.010 0.000 1.043 45 S CA 1.737 59.943 58.200 0.010 0.000 1.074 45 S CB 0.200 63.408 63.200 0.013 0.000 0.962 45 S HN 0.301 8.618 8.310 0.011 0.000 0.433 46 G N 0.000 108.806 108.800 0.011 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.966 3.960 0.011 0.000 0.244 46 G CA 0.000 45.106 45.100 0.010 0.000 0.502 46 G HN 0.000 8.297 8.290 0.012 0.000 0.925