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 2jn0_1_A DATA FIRST_RESID 4 DATA SEQUENCE DYVMATKDGR MILTDGKPEI DDDTGLVSYH DQQGNAMQIN RDDVSQIIER 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 4 D HA 0.000 4.120 4.640 -0.867 0.000 0.175 4 D C 0.000 175.955 176.300 -0.574 0.000 2.045 4 D CA 0.000 53.667 54.000 -0.554 0.000 0.868 4 D CB 0.000 40.660 40.800 -0.233 0.000 0.688 5 Y N -2.076 118.234 120.300 0.017 0.000 2.612 5 Y HA 0.231 4.802 4.550 0.036 0.000 0.250 5 Y C -0.684 175.231 175.900 0.025 0.000 1.175 5 Y CA -1.200 56.916 58.100 0.028 0.000 1.205 5 Y CB 0.679 39.157 38.460 0.030 0.000 1.201 5 Y HN 0.260 8.466 8.280 -0.124 0.000 0.532 6 V N -2.173 117.793 119.914 0.088 0.000 2.638 6 V HA 0.651 4.975 4.120 0.072 -0.160 0.306 6 V C -2.083 174.012 176.094 0.002 0.000 1.052 6 V CA -2.378 59.954 62.300 0.054 0.000 0.885 6 V CB 3.032 34.885 31.823 0.049 0.000 0.999 6 V HN -0.843 7.401 8.190 0.021 -0.042 0.424 7 M N 6.057 125.646 119.600 -0.018 0.000 2.036 7 M HA 0.408 4.853 4.480 -0.057 0.000 0.337 7 M C -1.999 174.262 176.300 -0.065 0.000 1.012 7 M CA -1.445 53.817 55.300 -0.063 0.000 0.962 7 M CB 2.119 34.643 32.600 -0.127 0.000 1.423 7 M HN 0.837 9.016 8.290 -0.005 0.108 0.405 8 A N 7.886 130.676 122.820 -0.049 0.000 2.354 8 A HA 0.545 5.008 4.320 -0.040 -0.167 0.281 8 A C -0.512 177.039 177.584 -0.055 0.000 1.174 8 A CA -1.189 50.822 52.037 -0.043 0.000 0.828 8 A CB 0.817 19.800 19.000 -0.030 0.000 1.099 8 A HN 0.672 8.796 8.150 -0.043 0.000 0.516 9 T N 2.028 116.547 114.554 -0.058 0.000 2.893 9 T HA 0.623 5.036 4.350 -0.070 -0.106 0.279 9 T C 1.487 176.161 174.700 -0.044 0.000 0.991 9 T CA -2.464 59.598 62.100 -0.063 0.000 0.950 9 T CB 2.450 71.270 68.868 -0.080 0.000 1.223 9 T HN 0.182 8.391 8.240 -0.051 0.000 0.585 10 K N 1.064 121.440 120.400 -0.041 0.000 2.089 10 K HA -0.361 3.942 4.320 -0.027 0.000 0.210 10 K C 0.750 177.336 176.600 -0.024 0.000 1.048 10 K CA 3.108 59.377 56.287 -0.029 0.000 0.926 10 K CB -0.236 32.248 32.500 -0.027 0.000 0.714 10 K HN 0.416 8.547 8.250 -0.049 0.090 0.448 11 D N -5.225 115.160 120.400 -0.025 0.000 2.363 11 D HA -0.017 4.613 4.640 -0.016 0.000 0.226 11 D C 0.451 176.740 176.300 -0.017 0.000 1.020 11 D CA 0.575 54.564 54.000 -0.019 0.000 0.892 11 D CB 0.086 40.875 40.800 -0.018 0.000 0.900 11 D HN 0.014 8.350 8.370 -0.030 0.016 0.531 12 G N -0.437 108.350 108.800 -0.021 0.000 2.199 12 G HA2 -0.369 3.611 3.960 -0.019 0.000 0.254 12 G HA3 -0.369 3.582 3.960 -0.014 0.000 0.254 12 G C -0.753 174.137 174.900 -0.018 0.000 0.982 12 G CA 0.254 45.343 45.100 -0.018 0.000 0.632 12 G HN 0.123 8.183 8.290 -0.026 0.215 0.529 13 R N -1.139 119.349 120.500 -0.021 0.000 2.442 13 R HA -0.011 4.321 4.340 -0.012 0.000 0.291 13 R C -0.839 175.447 176.300 -0.024 0.000 1.069 13 R CA -0.688 55.401 56.100 -0.018 0.000 1.022 13 R CB 0.668 30.957 30.300 -0.018 0.000 0.976 13 R HN -0.427 7.745 8.270 -0.023 0.085 0.443 14 M N 5.770 125.362 119.600 -0.015 0.000 2.077 14 M HA 0.074 4.663 4.480 -0.022 -0.122 0.348 14 M C -1.269 175.026 176.300 -0.009 0.000 1.252 14 M CA -0.286 55.006 55.300 -0.013 0.000 1.096 14 M CB 0.627 33.226 32.600 -0.001 0.000 1.568 14 M HN 0.321 8.606 8.290 -0.009 0.000 0.456 15 I N 7.639 128.196 120.570 -0.022 0.000 2.331 15 I HA 0.103 4.276 4.170 0.006 0.000 0.292 15 I C -1.177 174.956 176.117 0.026 0.000 0.998 15 I CA -1.010 60.283 61.300 -0.010 0.000 1.267 15 I CB 1.189 39.148 38.000 -0.067 0.000 1.386 15 I HN 0.822 8.895 8.210 -0.040 0.113 0.476 16 L N 8.374 129.629 121.223 0.054 0.000 2.385 16 L HA 0.141 4.530 4.340 0.082 0.000 0.281 16 L C -0.307 176.637 176.870 0.123 0.000 1.106 16 L CA -1.194 53.694 54.840 0.080 0.000 0.856 16 L CB -2.339 39.759 42.059 0.065 0.000 1.186 16 L HN 0.679 8.938 8.230 0.048 0.000 0.453 17 T N -0.341 114.304 114.554 0.152 0.000 2.940 17 T HA 0.363 4.963 4.350 0.245 -0.102 0.288 17 T C 0.019 174.854 174.700 0.225 0.000 1.033 17 T CA -2.788 59.439 62.100 0.211 0.000 1.033 17 T CB 2.361 71.353 68.868 0.207 0.000 1.079 17 T HN 0.222 8.454 8.240 0.143 0.094 0.496 18 D N 1.771 122.314 120.400 0.238 0.000 2.264 18 D HA -0.222 4.537 4.640 0.198 0.000 0.208 18 D C 0.252 176.747 176.300 0.325 0.000 0.966 18 D CA 0.633 54.785 54.000 0.253 0.000 0.864 18 D CB 0.509 41.470 40.800 0.268 0.000 0.933 18 D HN 0.300 8.709 8.370 0.253 0.112 0.499 19 G N -1.103 107.839 108.800 0.237 0.000 2.660 19 G HA2 -0.459 3.550 3.960 0.082 0.000 0.247 19 G HA3 -0.459 3.688 3.960 0.139 -0.104 0.247 19 G C -1.424 173.491 174.900 0.025 0.000 1.328 19 G CA -0.400 44.776 45.100 0.126 0.000 0.884 19 G HN -0.931 7.467 8.290 0.226 0.027 0.531 20 K N -3.050 117.326 120.400 -0.039 0.000 3.353 20 K HA -0.337 3.949 4.320 -0.058 0.000 0.272 20 K C -2.437 174.096 176.600 -0.112 0.000 1.071 20 K CA -0.203 56.054 56.287 -0.051 0.000 0.789 20 K CB -1.508 31.002 32.500 0.017 0.000 1.325 20 K HN 0.100 8.307 8.250 -0.072 0.000 0.464 21 P HA 0.172 4.593 4.420 -0.200 -0.122 0.286 21 P C -0.938 176.321 177.300 -0.069 0.000 1.261 21 P CA -0.873 62.165 63.100 -0.104 0.000 0.821 21 P CB 1.161 32.843 31.700 -0.029 0.000 1.013 22 E N 1.751 121.913 120.200 -0.063 0.000 2.113 22 E HA 0.365 4.701 4.350 -0.024 0.000 0.273 22 E C -1.099 175.496 176.600 -0.008 0.000 0.924 22 E CA -1.652 54.731 56.400 -0.028 0.000 0.764 22 E CB 1.821 31.510 29.700 -0.018 0.000 1.104 22 E HN 0.331 8.637 8.360 -0.090 0.000 0.406 23 I N 6.110 126.677 120.570 -0.005 0.000 2.353 23 I HA 0.163 4.505 4.170 0.009 -0.166 0.293 23 I C -0.254 175.865 176.117 0.004 0.000 0.992 23 I CA -0.604 60.697 61.300 0.002 0.000 1.268 23 I CB 1.194 39.193 38.000 -0.003 0.000 1.387 23 I HN 0.561 8.765 8.210 -0.009 0.000 0.478 24 D N 8.836 129.241 120.400 0.008 0.000 2.402 24 D HA 0.064 4.708 4.640 0.006 0.000 0.235 24 D C -0.117 176.186 176.300 0.005 0.000 1.226 24 D CA 0.592 54.597 54.000 0.007 0.000 0.918 24 D CB 0.000 40.806 40.800 0.010 0.000 1.043 24 D HN 0.627 9.004 8.370 0.012 0.000 0.506 25 D N 1.812 122.214 120.400 0.003 0.000 2.363 25 D HA -0.239 4.401 4.640 0.000 0.000 0.226 25 D C -0.454 175.846 176.300 0.001 0.000 1.020 25 D CA 1.817 55.817 54.000 0.001 0.000 0.892 25 D CB -0.439 40.360 40.800 -0.001 0.000 0.900 25 D HN -0.044 8.328 8.370 0.002 0.000 0.531 26 D N -3.349 117.053 120.400 0.003 0.000 2.348 26 D HA -0.123 4.518 4.640 0.002 0.000 0.211 26 D C 0.174 176.476 176.300 0.003 0.000 0.998 26 D CA 0.746 54.748 54.000 0.003 0.000 0.873 26 D CB -0.389 40.413 40.800 0.003 0.000 0.925 26 D HN -0.380 7.901 8.370 0.004 0.091 0.524 27 T N -1.360 113.196 114.554 0.004 0.000 3.168 27 T HA 0.090 4.442 4.350 0.004 0.000 0.261 27 T C 0.303 175.006 174.700 0.005 0.000 0.931 27 T CA 0.346 62.449 62.100 0.005 0.000 0.949 27 T CB 2.081 70.954 68.868 0.007 0.000 1.229 27 T HN -0.550 7.646 8.240 0.005 0.047 0.504 28 G N 2.105 110.908 108.800 0.005 0.000 2.181 28 G HA2 -0.301 3.660 3.960 0.002 0.000 0.152 28 G HA3 -0.301 3.660 3.960 0.002 0.000 0.152 28 G C -2.262 172.643 174.900 0.008 0.000 1.026 28 G CA -0.027 45.075 45.100 0.004 0.000 0.699 28 G HN 0.158 8.451 8.290 0.006 0.000 0.497 29 L N -1.303 119.928 121.223 0.014 0.000 2.295 29 L HA 0.607 5.120 4.340 0.024 -0.159 0.285 29 L C -1.207 175.680 176.870 0.029 0.000 1.035 29 L CA -1.253 53.601 54.840 0.024 0.000 0.806 29 L CB 1.874 43.949 42.059 0.027 0.000 1.214 29 L HN -0.789 7.448 8.230 0.012 0.000 0.426 30 V N 4.954 124.895 119.914 0.044 0.000 2.328 30 V HA 0.168 4.308 4.120 0.033 0.000 0.278 30 V C -0.977 175.186 176.094 0.115 0.000 1.021 30 V CA -0.784 61.549 62.300 0.054 0.000 0.838 30 V CB 0.308 32.150 31.823 0.032 0.000 0.999 30 V HN 1.005 9.115 8.190 0.049 0.109 0.447 31 S N 9.963 125.706 115.700 0.071 0.000 2.405 31 S HA 0.511 5.263 4.470 0.083 -0.232 0.291 31 S C -0.635 173.978 174.600 0.020 0.000 1.137 31 S CA 0.553 58.785 58.200 0.054 0.000 1.061 31 S CB -0.389 62.817 63.200 0.011 0.000 1.001 31 S HN 0.812 9.045 8.310 0.037 0.099 0.507 32 Y N 4.677 124.928 120.300 -0.082 0.000 2.654 32 Y HA 0.420 4.802 4.550 -0.280 0.000 0.327 32 Y C -1.932 173.927 175.900 -0.069 0.000 1.122 32 Y CA -2.994 55.017 58.100 -0.148 0.000 1.227 32 Y CB 2.131 40.554 38.460 -0.061 0.000 1.370 32 Y HN 0.710 9.120 8.280 0.217 0.000 0.528 33 H N -0.244 118.798 119.070 -0.047 0.000 2.646 33 H HA 0.686 5.239 4.556 -0.331 -0.195 0.328 33 H C -0.120 175.213 175.328 0.009 0.000 0.998 33 H CA -2.357 53.605 56.048 -0.144 0.000 1.225 33 H CB 2.074 31.822 29.762 -0.024 0.000 1.457 33 H HN 0.333 8.662 8.280 0.081 0.000 0.505 34 D N 2.692 123.105 120.400 0.021 0.000 2.393 34 D HA 0.157 5.001 4.640 0.339 0.000 0.246 34 D C 1.790 178.161 176.300 0.118 0.000 1.275 34 D CA 0.477 54.584 54.000 0.178 0.000 0.979 34 D CB 1.831 42.721 40.800 0.151 0.000 1.101 34 D HN 0.330 8.576 8.370 -0.207 0.000 0.505 35 Q N 0.574 120.439 119.800 0.109 0.000 2.181 35 Q HA -0.386 3.997 4.340 0.071 0.000 0.205 35 Q C 1.160 177.181 176.000 0.035 0.000 0.980 35 Q CA 3.410 59.254 55.803 0.067 0.000 0.862 35 Q CB -0.152 28.621 28.738 0.057 0.000 0.905 35 Q HN 0.632 8.980 8.270 0.130 0.000 0.429 36 Q N -3.062 116.754 119.800 0.026 0.000 2.444 36 Q HA 0.029 4.370 4.340 0.002 0.000 0.206 36 Q C 0.172 176.160 176.000 -0.020 0.000 0.948 36 Q CA -0.233 55.572 55.803 0.003 0.000 0.946 36 Q CB -0.877 27.863 28.738 0.003 0.000 1.027 36 Q HN -0.338 7.923 8.270 0.040 0.033 0.513 37 G N -0.534 108.252 108.800 -0.024 0.000 2.212 37 G HA2 -0.412 3.498 3.960 -0.083 0.000 0.255 37 G HA3 -0.412 3.500 3.960 -0.080 0.000 0.255 37 G C -1.304 173.531 174.900 -0.107 0.000 1.062 37 G CA -0.045 45.010 45.100 -0.075 0.000 0.815 37 G HN -0.051 8.033 8.290 0.005 0.209 0.497 38 N N 0.748 119.397 118.700 -0.085 0.000 2.419 38 N HA 0.100 4.780 4.740 -0.099 0.000 0.277 38 N C -1.648 173.770 175.510 -0.153 0.000 1.006 38 N CA -0.945 52.040 53.050 -0.109 0.000 0.923 38 N CB 1.293 39.726 38.487 -0.090 0.000 1.140 38 N HN -0.757 7.592 8.380 -0.052 0.000 0.488 39 A N 5.280 128.040 122.820 -0.101 0.000 2.391 39 A HA 0.804 5.431 4.320 0.043 -0.281 0.316 39 A C -0.686 176.808 177.584 -0.150 0.000 1.381 39 A CA -0.753 51.265 52.037 -0.032 0.000 0.998 39 A CB 0.312 19.358 19.000 0.076 0.000 1.147 39 A HN 0.548 8.642 8.150 -0.094 0.000 0.545 40 M N 4.080 123.460 119.600 -0.367 0.000 2.716 40 M HA 0.304 4.732 4.480 -0.088 0.000 0.307 40 M C -1.478 174.805 176.300 -0.028 0.000 1.223 40 M CA -1.177 53.997 55.300 -0.210 0.000 0.871 40 M CB 4.802 37.289 32.600 -0.188 0.000 1.739 40 M HN 0.385 8.252 8.290 -0.704 0.000 0.475 41 Q N 1.288 121.152 119.800 0.106 0.000 2.333 41 Q HA 0.820 5.458 4.340 0.191 -0.183 0.265 41 Q C -0.359 175.747 176.000 0.177 0.000 0.989 41 Q CA -1.111 54.783 55.803 0.151 0.000 0.842 41 Q CB 1.577 30.360 28.738 0.074 0.000 1.262 41 Q HN 0.206 8.522 8.270 0.077 0.000 0.451 42 I N -0.696 119.978 120.570 0.172 0.000 3.474 42 I HA 0.570 4.787 4.170 0.078 0.000 0.294 42 I C -1.490 174.647 176.117 0.032 0.000 1.185 42 I CA -2.417 58.927 61.300 0.074 0.000 1.003 42 I CB 3.133 41.119 38.000 -0.023 0.000 1.327 42 I HN 0.716 8.952 8.210 0.204 0.097 0.541 43 N N 0.327 119.030 118.700 0.006 0.000 2.499 43 N HA 0.192 4.937 4.740 0.008 0.000 0.281 43 N C 1.706 177.210 175.510 -0.012 0.000 1.098 43 N CA 0.005 53.055 53.050 0.000 0.000 0.979 43 N CB 0.820 39.306 38.487 -0.003 0.000 1.121 43 N HN 0.053 8.431 8.380 -0.003 0.000 0.466 44 R N 6.057 126.552 120.500 -0.007 0.000 2.105 44 R HA -0.320 4.010 4.340 -0.017 0.000 0.239 44 R C 2.079 178.368 176.300 -0.018 0.000 1.135 44 R CA 3.047 59.139 56.100 -0.013 0.000 0.967 44 R CB -0.264 30.031 30.300 -0.008 0.000 0.861 44 R HN 0.300 8.569 8.270 -0.001 0.000 0.442 45 D N -2.714 117.677 120.400 -0.015 0.000 2.312 45 D HA -0.119 4.511 4.640 -0.016 0.000 0.211 45 D C 0.052 176.339 176.300 -0.022 0.000 0.964 45 D CA 2.895 56.885 54.000 -0.016 0.000 0.877 45 D CB -0.137 40.656 40.800 -0.012 0.000 0.924 45 D HN -0.294 8.356 8.370 -0.011 -0.287 0.515 46 D N -2.911 117.472 120.400 -0.028 0.000 2.348 46 D HA 0.050 4.670 4.640 -0.033 0.000 0.211 46 D C -0.541 175.727 176.300 -0.053 0.000 0.998 46 D CA 1.317 55.294 54.000 -0.038 0.000 0.873 46 D CB 0.612 41.387 40.800 -0.042 0.000 0.925 46 D HN -0.433 7.742 8.370 -0.025 0.180 0.524 47 V N -0.401 119.482 119.914 -0.051 0.000 2.427 47 V HA -0.153 3.921 4.120 -0.076 0.000 0.268 47 V C -1.051 175.017 176.094 -0.045 0.000 1.046 47 V CA 1.187 63.452 62.300 -0.058 0.000 0.970 47 V CB -0.321 31.471 31.823 -0.052 0.000 1.001 47 V HN -0.776 7.211 8.190 -0.040 0.179 0.476 48 S N 6.948 122.621 115.700 -0.046 0.000 2.783 48 S HA 0.098 4.549 4.470 -0.031 0.000 0.205 48 S C -0.781 173.799 174.600 -0.034 0.000 0.910 48 S CA 0.702 58.880 58.200 -0.036 0.000 0.861 48 S CB 1.181 64.361 63.200 -0.033 0.000 0.830 48 S HN 0.143 8.419 8.310 -0.056 0.000 0.630 49 Q N 0.111 119.889 119.800 -0.036 0.000 2.339 49 Q HA 0.354 4.675 4.340 -0.031 0.000 0.268 49 Q C -1.206 174.770 176.000 -0.039 0.000 1.027 49 Q CA -1.460 54.324 55.803 -0.033 0.000 0.759 49 Q CB 1.748 30.471 28.738 -0.026 0.000 1.244 49 Q HN -0.062 8.064 8.270 -0.040 0.119 0.464 50 I N 3.507 124.052 120.570 -0.042 0.000 2.900 50 I HA 0.179 4.319 4.170 -0.049 0.000 0.251 50 I C 0.273 176.359 176.117 -0.051 0.000 1.102 50 I CA -1.193 60.077 61.300 -0.049 0.000 1.457 50 I CB 1.800 39.767 38.000 -0.054 0.000 1.285 50 I HN 0.579 8.766 8.210 -0.039 0.000 0.459 51 I N -3.774 116.769 120.570 -0.046 0.000 2.959 51 I HA 0.052 4.200 4.170 -0.037 0.000 0.309 51 I C -2.185 173.911 176.117 -0.035 0.000 1.604 51 I CA -1.509 59.765 61.300 -0.043 0.000 0.932 51 I CB 2.947 40.912 38.000 -0.058 0.000 1.334 51 I HN -0.868 7.317 8.210 -0.042 0.000 0.590 52 E N 2.509 122.691 120.200 -0.030 0.000 2.238 52 E HA -0.029 4.307 4.350 -0.023 0.000 0.264 52 E C -1.049 175.535 176.600 -0.026 0.000 1.136 52 E CA 0.606 56.991 56.400 -0.024 0.000 0.929 52 E CB 0.161 29.849 29.700 -0.020 0.000 1.010 52 E HN 0.092 8.434 8.360 -0.030 0.000 0.440 53 R N 0.000 120.485 120.500 -0.024 0.000 0.000 53 R HA 0.000 4.324 4.340 -0.027 0.000 0.000 53 R CA 0.000 56.086 56.100 -0.024 0.000 0.000 53 R CB 0.000 30.285 30.300 -0.025 0.000 0.000 53 R HN 0.000 8.256 8.270 -0.023 0.000 0.000