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 1zei_1_A DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLcGSH LVEALYLVcG ERGFFYTDKA AKGIVEQccT SIcSLYQLEN DATA SEQUENCE YcN 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.814 175.800 0.024 0.000 0.967 1 F CA 0.000 58.010 58.000 0.017 0.000 1.383 1 F CB 0.000 39.011 39.000 0.018 0.000 1.145 2 V N 1.749 121.801 119.914 0.230 0.000 2.988 2 V HA 0.137 4.276 4.120 0.031 0.000 0.356 2 V C 0.753 176.961 176.094 0.190 0.000 1.380 2 V CA 0.239 62.638 62.300 0.165 0.000 1.184 2 V CB -0.358 31.533 31.823 0.114 0.000 1.204 2 V HN 0.783 nan 8.190 nan 0.000 0.530 3 N N 0.183 118.991 118.700 0.181 0.000 2.043 3 N HA -0.253 4.506 4.740 0.031 0.000 0.193 3 N C 1.618 177.194 175.510 0.110 0.000 1.037 3 N CA 1.516 54.639 53.050 0.122 0.000 0.851 3 N CB 0.046 38.574 38.487 0.068 0.000 1.027 3 N HN 0.516 nan 8.380 nan 0.000 0.422 4 Q N -0.221 119.647 119.800 0.114 0.000 2.119 4 Q HA -0.129 4.229 4.340 0.031 0.000 0.201 4 Q C 1.982 178.061 176.000 0.131 0.000 0.972 4 Q CA 0.945 56.809 55.803 0.102 0.000 0.847 4 Q CB -0.151 28.647 28.738 0.099 0.000 0.903 4 Q HN 0.496 nan 8.270 nan 0.000 0.433 5 H N 0.296 119.409 119.070 0.072 0.000 2.423 5 H HA -0.051 4.523 4.556 0.031 0.000 0.297 5 H C 1.694 177.062 175.328 0.067 0.000 1.075 5 H CA 1.070 57.159 56.048 0.068 0.000 1.342 5 H CB 0.176 29.973 29.762 0.058 0.000 1.395 5 H HN 0.244 nan 8.280 nan 0.000 0.530 6 L N -0.345 120.927 121.223 0.081 0.000 2.109 6 L HA -0.162 4.196 4.340 0.031 0.000 0.207 6 L C 3.211 180.144 176.870 0.106 0.000 1.086 6 L CA 0.837 55.713 54.840 0.060 0.000 0.760 6 L CB -0.554 41.583 42.059 0.130 0.000 0.910 6 L HN 0.351 nan 8.230 nan 0.000 0.437 7 c N 0.635 119.283 118.600 0.081 0.000 2.436 7 c HA -0.094 4.495 4.570 0.031 0.000 0.277 7 c C 2.962 177.085 174.090 0.054 0.000 1.241 7 c CA 0.961 57.334 56.329 0.073 0.000 1.721 7 c CB -1.233 41.300 42.510 0.038 0.000 2.043 7 c HN 0.658 nan 8.230 nan 0.000 0.472 8 G N 0.326 109.135 108.800 0.015 0.000 2.556 8 G HA2 -0.386 3.592 3.960 0.031 0.000 0.220 8 G HA3 -0.386 3.592 3.960 0.031 0.000 0.220 8 G C 1.910 176.736 174.900 -0.124 0.000 1.156 8 G CA 2.034 47.127 45.100 -0.012 0.000 0.766 8 G HN 0.785 nan 8.290 nan 0.000 0.583 9 S N -0.228 115.363 115.700 -0.181 0.000 2.368 9 S HA -0.172 4.316 4.470 0.031 0.000 0.225 9 S C 2.107 176.559 174.600 -0.246 0.000 1.030 9 S CA 1.691 59.737 58.200 -0.255 0.000 0.999 9 S CB -0.752 62.263 63.200 -0.309 0.000 0.844 9 S HN 0.599 nan 8.310 nan 0.000 0.459 10 H N 0.957 119.962 119.070 -0.109 0.000 2.389 10 H HA 0.148 4.723 4.556 0.031 0.000 0.299 10 H C 2.198 177.469 175.328 -0.094 0.000 1.081 10 H CA 1.391 57.389 56.048 -0.083 0.000 1.345 10 H CB -0.233 29.494 29.762 -0.059 0.000 1.393 10 H HN 0.373 nan 8.280 nan 0.000 0.520 11 L N 1.138 122.371 121.223 0.015 0.000 2.141 11 L HA -0.131 4.227 4.340 0.031 0.000 0.209 11 L C 2.777 179.558 176.870 -0.148 0.000 1.094 11 L CA 0.731 55.544 54.840 -0.046 0.000 0.763 11 L CB -0.175 41.865 42.059 -0.031 0.000 0.908 11 L HN 0.160 nan 8.230 nan 0.000 0.437 12 V N -3.518 116.269 119.914 -0.211 0.000 2.427 12 V HA -0.153 3.986 4.120 0.031 0.000 0.248 12 V C 2.263 178.263 176.094 -0.157 0.000 1.051 12 V CA 1.262 63.406 62.300 -0.261 0.000 1.048 12 V CB -0.536 31.113 31.823 -0.291 0.000 0.666 12 V HN 0.327 nan 8.190 nan 0.000 0.456 13 E N 1.240 121.377 120.200 -0.105 0.000 2.153 13 E HA -0.109 4.260 4.350 0.031 0.000 0.194 13 E C 2.371 178.981 176.600 0.017 0.000 0.988 13 E CA 1.705 58.091 56.400 -0.023 0.000 0.811 13 E CB -0.516 29.156 29.700 -0.048 0.000 0.746 13 E HN 0.745 nan 8.360 nan 0.000 0.466 14 A N 0.891 123.685 122.820 -0.042 0.000 1.897 14 A HA -0.076 4.262 4.320 0.031 0.000 0.215 14 A C 2.328 179.849 177.584 -0.105 0.000 1.181 14 A CA 0.777 52.790 52.037 -0.039 0.000 0.620 14 A CB -0.554 18.428 19.000 -0.030 0.000 0.821 14 A HN 0.178 nan 8.150 nan 0.000 0.443 15 L N -1.943 119.125 121.223 -0.259 0.000 2.201 15 L HA -0.143 4.215 4.340 0.031 0.000 0.212 15 L C 2.507 179.122 176.870 -0.425 0.000 1.105 15 L CA 1.233 55.781 54.840 -0.488 0.000 0.775 15 L CB -0.490 40.873 42.059 -1.162 0.000 0.913 15 L HN 0.611 nan 8.230 nan 0.000 0.440 16 Y N 0.253 120.354 120.300 -0.332 0.000 2.263 16 Y HA -0.206 4.362 4.550 0.031 0.000 0.292 16 Y C 2.300 178.217 175.900 0.028 0.000 1.130 16 Y CA 1.271 59.390 58.100 0.030 0.000 1.179 16 Y CB 0.031 38.540 38.460 0.082 0.000 0.998 16 Y HN 0.005 nan 8.280 nan 0.000 0.532 17 L N -1.062 120.142 121.223 -0.031 0.000 2.044 17 L HA -0.142 4.217 4.340 0.031 0.000 0.205 17 L C 2.187 179.006 176.870 -0.085 0.000 1.075 17 L CA 1.402 56.185 54.840 -0.095 0.000 0.747 17 L CB -0.600 41.460 42.059 0.001 0.000 0.903 17 L HN 0.183 nan 8.230 nan 0.000 0.435 18 V N -0.342 119.541 119.914 -0.052 0.000 2.270 18 V HA -0.326 3.812 4.120 0.031 0.000 0.245 18 V C 2.687 178.770 176.094 -0.017 0.000 1.043 18 V CA 1.936 64.224 62.300 -0.020 0.000 1.014 18 V CB -0.499 31.322 31.823 -0.003 0.000 0.645 18 V HN 0.580 nan 8.190 nan 0.000 0.447 19 c N -0.296 118.299 118.600 -0.010 0.000 2.425 19 c HA 0.289 4.878 4.570 0.031 0.000 0.277 19 c C 1.825 175.932 174.090 0.028 0.000 1.280 19 c CA 0.218 56.578 56.329 0.051 0.000 1.744 19 c CB -1.674 40.941 42.510 0.175 0.000 1.989 19 c HN 0.892 nan 8.230 nan 0.000 0.491 20 G N 0.891 109.662 108.800 -0.048 0.000 2.569 20 G HA2 -0.290 3.689 3.960 0.031 0.000 0.259 20 G HA3 -0.290 3.689 3.960 0.031 0.000 0.259 20 G C 0.403 175.291 174.900 -0.021 0.000 1.263 20 G CA 0.470 45.524 45.100 -0.077 0.000 0.928 20 G HN 0.537 nan 8.290 nan 0.000 0.572 21 E N 0.390 120.584 120.200 -0.010 0.000 2.333 21 E HA -0.087 4.282 4.350 0.031 0.000 0.198 21 E C 2.460 179.089 176.600 0.047 0.000 1.007 21 E CA 0.988 57.400 56.400 0.019 0.000 0.845 21 E CB -0.075 29.634 29.700 0.015 0.000 0.766 21 E HN 0.496 nan 8.360 nan 0.000 0.507 22 R N 0.908 121.441 120.500 0.055 0.000 2.193 22 R HA -0.029 4.330 4.340 0.031 0.000 0.229 22 R C 1.271 177.651 176.300 0.133 0.000 1.110 22 R CA 0.524 56.673 56.100 0.081 0.000 0.988 22 R CB -0.519 29.825 30.300 0.073 0.000 0.871 22 R HN 0.220 nan 8.270 nan 0.000 0.458 23 G N 1.065 109.970 108.800 0.176 0.000 2.682 23 G HA2 -0.288 3.691 3.960 0.031 0.000 0.256 23 G HA3 -0.288 3.691 3.960 0.031 0.000 0.256 23 G C -0.219 174.927 174.900 0.410 0.000 1.333 23 G CA 0.242 45.502 45.100 0.267 0.000 0.904 23 G HN 0.406 nan 8.290 nan 0.000 0.569 24 F N -3.434 116.641 119.950 0.209 0.000 2.719 24 F HA 0.737 5.283 4.527 0.031 0.000 0.309 24 F C -1.405 174.636 175.800 0.401 0.000 1.138 24 F CA -2.321 55.828 58.000 0.249 0.000 0.943 24 F CB 0.769 39.890 39.000 0.201 0.000 1.304 24 F HN 0.558 nan 8.300 nan 0.000 0.445 25 F N 2.230 122.271 119.950 0.152 0.000 2.411 25 F HA 0.389 4.934 4.527 0.031 0.000 0.352 25 F C -0.686 175.270 175.800 0.260 0.000 1.123 25 F CA -1.718 56.332 58.000 0.082 0.000 1.044 25 F CB 1.099 40.149 39.000 0.083 0.000 1.135 25 F HN 0.690 nan 8.300 nan 0.000 0.461 26 Y N 2.566 123.028 120.300 0.271 0.000 2.635 26 Y HA 0.274 4.843 4.550 0.030 0.000 0.373 26 Y C 0.494 176.493 175.900 0.164 0.000 1.000 26 Y CA -0.551 57.707 58.100 0.264 0.000 1.219 26 Y CB 0.167 38.810 38.460 0.305 0.000 1.294 26 Y HN 0.630 nan 8.280 nan 0.000 0.612 27 T N -1.576 113.022 114.554 0.073 0.000 2.934 27 T HA 0.140 4.509 4.350 0.031 0.000 0.283 27 T C 1.169 175.841 174.700 -0.046 0.000 1.005 27 T CA -0.168 61.956 62.100 0.039 0.000 1.041 27 T CB 0.977 69.897 68.868 0.087 0.000 1.042 27 T HN 0.525 nan 8.240 nan 0.000 0.505 28 D N 1.310 121.695 120.400 -0.026 0.000 2.228 28 D HA -0.154 4.504 4.640 0.031 0.000 0.203 28 D C 1.581 177.863 176.300 -0.030 0.000 0.988 28 D CA 1.074 55.052 54.000 -0.037 0.000 0.864 28 D CB -0.188 40.611 40.800 -0.001 0.000 0.928 28 D HN 0.420 nan 8.370 nan 0.000 0.469 29 K N 1.381 121.784 120.400 0.004 0.000 1.963 29 K HA 0.078 4.417 4.320 0.031 0.000 0.216 29 K C 1.684 178.291 176.600 0.013 0.000 1.045 29 K CA 2.054 58.354 56.287 0.022 0.000 0.954 29 K CB -0.887 31.648 32.500 0.059 0.000 0.732 29 K HN 0.173 nan 8.250 nan 0.000 0.442 30 A N -0.730 122.105 122.820 0.026 0.000 2.465 30 A HA 0.499 4.838 4.320 0.031 0.000 0.255 30 A C 1.449 179.021 177.584 -0.020 0.000 1.274 30 A CA 0.702 52.760 52.037 0.035 0.000 0.920 30 A CB -0.026 19.020 19.000 0.075 0.000 1.033 30 A HN 0.343 nan 8.150 nan 0.000 0.516 31 A N 0.183 122.917 122.820 -0.144 0.000 2.044 31 A HA 0.115 4.453 4.320 0.031 0.000 0.213 31 A C 1.816 179.240 177.584 -0.266 0.000 1.169 31 A CA 1.346 53.156 52.037 -0.377 0.000 0.724 31 A CB -0.189 18.311 19.000 -0.832 0.000 0.840 31 A HN 0.339 nan 8.150 nan 0.000 0.463 32 K N 0.276 120.592 120.400 -0.140 0.000 2.504 32 K HA 0.016 4.355 4.320 0.031 0.000 0.195 32 K C 1.460 178.035 176.600 -0.041 0.000 1.036 32 K CA 1.130 57.375 56.287 -0.071 0.000 0.984 32 K CB -0.386 32.095 32.500 -0.032 0.000 0.788 32 K HN 0.322 nan 8.250 nan 0.000 0.488 33 G N 0.151 108.929 108.800 -0.038 0.000 2.595 33 G HA2 -0.059 3.920 3.960 0.031 0.000 0.213 33 G HA3 -0.059 3.920 3.960 0.031 0.000 0.213 33 G C 1.314 176.217 174.900 0.006 0.000 1.141 33 G CA 0.200 45.310 45.100 0.016 0.000 0.806 33 G HN 0.391 nan 8.290 nan 0.000 0.530 34 I N 0.230 120.718 120.570 -0.137 0.000 2.500 34 I HA 0.004 4.193 4.170 0.031 0.000 0.252 34 I C 2.389 178.402 176.117 -0.172 0.000 1.142 34 I CA 0.557 61.640 61.300 -0.361 0.000 1.451 34 I CB 0.214 37.704 38.000 -0.850 0.000 1.093 34 I HN 0.001 nan 8.210 nan 0.000 0.430 35 V N 1.065 120.923 119.914 -0.094 0.000 2.307 35 V HA -0.234 3.905 4.120 0.031 0.000 0.245 35 V C 2.448 178.535 176.094 -0.010 0.000 1.045 35 V CA 1.907 64.192 62.300 -0.024 0.000 1.024 35 V CB -0.697 31.133 31.823 0.011 0.000 0.651 35 V HN 0.379 nan 8.190 nan 0.000 0.449 36 E N 0.075 120.272 120.200 -0.005 0.000 2.171 36 E HA -0.269 4.100 4.350 0.031 0.000 0.197 36 E C 2.214 178.822 176.600 0.013 0.000 0.997 36 E CA 1.834 58.240 56.400 0.010 0.000 0.810 36 E CB -0.179 29.530 29.700 0.016 0.000 0.738 36 E HN 0.831 nan 8.360 nan 0.000 0.467 37 Q N -1.670 118.140 119.800 0.018 0.000 2.304 37 Q HA 0.017 4.376 4.340 0.031 0.000 0.204 37 Q C 1.611 177.624 176.000 0.022 0.000 0.936 37 Q CA 1.190 57.014 55.803 0.035 0.000 0.878 37 Q CB -0.154 28.635 28.738 0.085 0.000 0.983 37 Q HN 0.263 nan 8.270 nan 0.000 0.516 38 c N -0.046 118.555 118.600 0.001 0.000 2.799 38 c HA 0.309 4.898 4.570 0.031 0.000 0.267 38 c C 1.911 175.992 174.090 -0.014 0.000 1.257 38 c CA -0.443 55.881 56.329 -0.007 0.000 1.702 38 c CB -0.556 41.934 42.510 -0.033 0.000 1.934 38 c HN 0.674 nan 8.230 nan 0.000 0.594 39 c N 0.166 118.761 118.600 -0.009 0.000 2.799 39 c HA 0.052 4.641 4.570 0.031 0.000 0.267 39 c C 2.523 176.606 174.090 -0.010 0.000 1.257 39 c CA 0.605 56.930 56.329 -0.007 0.000 1.702 39 c CB -1.367 41.148 42.510 0.008 0.000 1.934 39 c HN 0.657 nan 8.230 nan 0.000 0.594 40 T N 0.405 114.955 114.554 -0.007 0.000 2.937 40 T HA 0.036 4.404 4.350 0.031 0.000 0.260 40 T C 0.652 175.343 174.700 -0.015 0.000 1.051 40 T CA 1.139 63.232 62.100 -0.011 0.000 1.141 40 T CB 0.104 68.969 68.868 -0.004 0.000 0.879 40 T HN 0.460 nan 8.240 nan 0.000 0.459 41 S N -0.273 115.420 115.700 -0.012 0.000 2.556 41 S HA 0.516 5.005 4.470 0.031 0.000 0.271 41 S C -0.728 173.863 174.600 -0.015 0.000 1.135 41 S CA -0.864 57.328 58.200 -0.014 0.000 0.858 41 S CB 1.796 64.991 63.200 -0.008 0.000 1.114 41 S HN 0.222 nan 8.310 nan 0.000 0.468 42 I N 1.653 122.210 120.570 -0.022 0.000 2.662 42 I HA 0.034 4.223 4.170 0.031 0.000 0.285 42 I C -0.056 176.051 176.117 -0.017 0.000 1.161 42 I CA 0.047 61.332 61.300 -0.025 0.000 1.415 42 I CB -0.160 37.820 38.000 -0.034 0.000 1.385 42 I HN 0.497 nan 8.210 nan 0.000 0.552 43 c N 5.934 124.528 118.600 -0.010 0.000 2.388 43 c HA 0.306 4.894 4.570 0.031 0.000 0.362 43 c C 1.037 175.118 174.090 -0.016 0.000 1.266 43 c CA -0.518 55.815 56.329 0.007 0.000 2.028 43 c CB 0.758 43.292 42.510 0.040 0.000 2.440 43 c HN 0.902 nan 8.230 nan 0.000 0.547 44 S N 3.480 119.159 115.700 -0.035 0.000 2.624 44 S HA 0.290 4.779 4.470 0.031 0.000 0.263 44 S C 1.081 175.639 174.600 -0.070 0.000 1.287 44 S CA -0.588 57.553 58.200 -0.099 0.000 0.990 44 S CB 0.314 63.393 63.200 -0.202 0.000 0.950 44 S HN 0.646 nan 8.310 nan 0.000 0.561 45 L N -0.224 120.924 121.223 -0.125 0.000 2.129 45 L HA -0.148 4.210 4.340 0.031 0.000 0.212 45 L C 1.998 178.961 176.870 0.155 0.000 1.087 45 L CA 1.464 56.300 54.840 -0.006 0.000 0.757 45 L CB -0.698 41.371 42.059 0.017 0.000 0.896 45 L HN 0.710 nan 8.230 nan 0.000 0.434 46 Y N -0.458 119.847 120.300 0.007 0.000 2.420 46 Y HA -0.072 4.497 4.550 0.032 0.000 0.292 46 Y C 2.590 178.489 175.900 -0.002 0.000 1.119 46 Y CA 0.113 58.212 58.100 -0.002 0.000 1.229 46 Y CB -0.772 37.682 38.460 -0.009 0.000 1.026 46 Y HN 0.249 nan 8.280 nan 0.000 0.554 47 Q N -0.801 119.079 119.800 0.133 0.000 2.123 47 Q HA -0.099 4.259 4.340 0.031 0.000 0.199 47 Q C 1.952 178.054 176.000 0.171 0.000 0.966 47 Q CA 0.661 56.526 55.803 0.103 0.000 0.845 47 Q CB -0.146 28.646 28.738 0.091 0.000 0.907 47 Q HN 0.240 nan 8.270 nan 0.000 0.439 48 L N 1.262 122.597 121.223 0.186 0.000 2.079 48 L HA -0.196 4.163 4.340 0.031 0.000 0.210 48 L C 2.112 179.123 176.870 0.234 0.000 1.081 48 L CA 1.732 56.722 54.840 0.251 0.000 0.752 48 L CB -0.858 41.268 42.059 0.113 0.000 0.896 48 L HN 0.304 nan 8.230 nan 0.000 0.433 49 E N -0.475 119.802 120.200 0.129 0.000 2.204 49 E HA -0.238 4.130 4.350 0.031 0.000 0.195 49 E C 1.597 178.196 176.600 -0.002 0.000 0.990 49 E CA 0.973 57.416 56.400 0.071 0.000 0.821 49 E CB 0.082 29.817 29.700 0.058 0.000 0.750 49 E HN 0.517 nan 8.360 nan 0.000 0.477 50 N N -0.828 117.811 118.700 -0.103 0.000 2.519 50 N HA -0.134 4.625 4.740 0.031 0.000 0.186 50 N C 0.485 175.742 175.510 -0.422 0.000 1.062 50 N CA 0.742 53.623 53.050 -0.282 0.000 0.910 50 N CB 0.032 38.253 38.487 -0.443 0.000 0.958 50 N HN 0.252 nan 8.380 nan 0.000 0.445 51 Y N -0.766 119.529 120.300 -0.009 0.000 2.466 51 Y HA 0.249 4.819 4.550 0.032 0.000 0.272 51 Y C 0.901 176.803 175.900 0.003 0.000 1.169 51 Y CA -0.754 57.339 58.100 -0.011 0.000 1.285 51 Y CB -0.293 38.179 38.460 0.020 0.000 1.078 51 Y HN -0.011 nan 8.280 nan 0.000 0.523 52 c N 0.666 119.332 118.600 0.110 0.000 2.639 52 c HA 0.105 4.694 4.570 0.031 0.000 0.360 52 c C 1.048 175.163 174.090 0.041 0.000 1.351 52 c CA -0.839 55.565 56.329 0.126 0.000 2.408 52 c CB -0.180 42.392 42.510 0.102 0.000 2.517 52 c HN 0.449 nan 8.230 nan 0.000 0.696 53 N N 0.000 118.753 118.700 0.088 0.000 0.000 53 N HA 0.000 4.759 4.740 0.031 0.000 0.000 53 N CA 0.000 53.078 53.050 0.046 0.000 0.000 53 N CB 0.000 38.587 38.487 0.166 0.000 0.000 53 N HN 0.000 nan 8.380 nan 0.000 0.000