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_D 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 0.000 175.830 175.800 0.051 0.000 0.967 1 F CA 0.000 58.015 58.000 0.026 0.000 1.383 1 F CB 0.000 39.015 39.000 0.026 0.000 1.145 2 V N 1.451 121.472 119.914 0.178 0.000 2.594 2 V HA -0.262 3.858 4.120 0.001 0.000 0.253 2 V C 2.021 178.228 176.094 0.187 0.000 1.069 2 V CA 2.220 64.614 62.300 0.157 0.000 1.082 2 V CB -0.566 31.320 31.823 0.105 0.000 0.680 2 V HN 0.874 nan 8.190 nan 0.000 0.469 3 N N 0.242 119.038 118.700 0.160 0.000 2.331 3 N HA -0.179 4.562 4.740 0.001 0.000 0.180 3 N C 1.670 177.260 175.510 0.133 0.000 1.019 3 N CA 1.153 54.273 53.050 0.117 0.000 0.881 3 N CB -0.325 38.208 38.487 0.076 0.000 0.972 3 N HN 0.552 nan 8.380 nan 0.000 0.435 4 Q N -0.607 119.302 119.800 0.181 0.000 2.137 4 Q HA -0.094 4.247 4.340 0.001 0.000 0.198 4 Q C 1.648 177.762 176.000 0.189 0.000 0.960 4 Q CA 0.903 56.811 55.803 0.174 0.000 0.847 4 Q CB -0.215 28.663 28.738 0.233 0.000 0.915 4 Q HN 0.540 nan 8.270 nan 0.000 0.448 5 H N 1.109 120.240 119.070 0.103 0.000 2.290 5 H HA -0.124 4.432 4.556 0.001 0.000 0.298 5 H C 1.789 177.163 175.328 0.077 0.000 1.087 5 H CA 1.791 57.885 56.048 0.077 0.000 1.291 5 H CB -0.182 29.612 29.762 0.054 0.000 1.369 5 H HN 0.105 nan 8.280 nan 0.000 0.492 6 L N -1.018 120.261 121.223 0.094 0.000 2.141 6 L HA -0.156 4.185 4.340 0.001 0.000 0.209 6 L C 2.985 179.928 176.870 0.123 0.000 1.094 6 L CA 0.978 55.850 54.840 0.053 0.000 0.763 6 L CB -0.531 41.596 42.059 0.113 0.000 0.908 6 L HN 0.478 nan 8.230 nan 0.000 0.437 7 c N 0.463 119.119 118.600 0.093 0.000 2.446 7 c HA -0.032 4.539 4.570 0.001 0.000 0.277 7 c C 2.876 177.012 174.090 0.077 0.000 1.275 7 c CA 0.873 57.246 56.329 0.073 0.000 1.727 7 c CB -1.199 41.334 42.510 0.039 0.000 2.010 7 c HN 0.625 nan 8.230 nan 0.000 0.486 8 G N -0.254 108.579 108.800 0.055 0.000 2.443 8 G HA2 -0.179 3.781 3.960 0.001 0.000 0.219 8 G HA3 -0.179 3.781 3.960 0.001 0.000 0.219 8 G C 1.906 176.760 174.900 -0.076 0.000 1.131 8 G CA 1.284 46.408 45.100 0.039 0.000 0.775 8 G HN 0.681 nan 8.290 nan 0.000 0.547 9 S N -0.260 115.371 115.700 -0.115 0.000 2.387 9 S HA -0.103 4.367 4.470 0.001 0.000 0.226 9 S C 2.054 176.538 174.600 -0.194 0.000 1.026 9 S CA 1.139 59.213 58.200 -0.209 0.000 0.972 9 S CB -0.572 62.469 63.200 -0.265 0.000 0.814 9 S HN 0.560 nan 8.310 nan 0.000 0.477 10 H N 0.934 119.938 119.070 -0.110 0.000 2.428 10 H HA 0.134 4.691 4.556 0.001 0.000 0.296 10 H C 2.161 177.429 175.328 -0.100 0.000 1.062 10 H CA 1.383 57.379 56.048 -0.087 0.000 1.350 10 H CB -0.175 29.551 29.762 -0.060 0.000 1.403 10 H HN 0.380 nan 8.280 nan 0.000 0.533 11 L N 0.844 122.073 121.223 0.011 0.000 2.012 11 L HA -0.182 4.158 4.340 0.001 0.000 0.210 11 L C 2.922 179.679 176.870 -0.189 0.000 1.073 11 L CA 1.291 56.090 54.840 -0.067 0.000 0.748 11 L CB -0.569 41.463 42.059 -0.045 0.000 0.891 11 L HN 0.161 nan 8.230 nan 0.000 0.431 12 V N -2.726 117.028 119.914 -0.267 0.000 2.282 12 V HA -0.257 3.864 4.120 0.001 0.000 0.249 12 V C 2.347 178.326 176.094 -0.192 0.000 1.057 12 V CA 1.791 63.888 62.300 -0.338 0.000 1.032 12 V CB -0.721 30.880 31.823 -0.371 0.000 0.645 12 V HN 0.397 nan 8.190 nan 0.000 0.447 13 E N 1.122 121.253 120.200 -0.115 0.000 2.077 13 E HA -0.097 4.253 4.350 0.001 0.000 0.193 13 E C 2.430 179.037 176.600 0.013 0.000 0.989 13 E CA 1.737 58.122 56.400 -0.025 0.000 0.800 13 E CB -0.652 29.020 29.700 -0.046 0.000 0.746 13 E HN 0.740 nan 8.360 nan 0.000 0.452 14 A N 0.988 123.782 122.820 -0.043 0.000 1.930 14 A HA -0.093 4.227 4.320 0.001 0.000 0.217 14 A C 2.348 179.861 177.584 -0.117 0.000 1.175 14 A CA 0.831 52.841 52.037 -0.046 0.000 0.627 14 A CB -0.576 18.396 19.000 -0.047 0.000 0.815 14 A HN 0.171 nan 8.150 nan 0.000 0.443 15 L N -2.033 119.034 121.223 -0.260 0.000 2.141 15 L HA -0.161 4.179 4.340 0.001 0.000 0.209 15 L C 2.512 179.176 176.870 -0.344 0.000 1.094 15 L CA 1.337 55.916 54.840 -0.434 0.000 0.763 15 L CB -0.518 40.948 42.059 -0.988 0.000 0.908 15 L HN 0.599 nan 8.230 nan 0.000 0.437 16 Y N 0.138 120.271 120.300 -0.280 0.000 2.165 16 Y HA -0.305 4.245 4.550 -0.000 0.000 0.286 16 Y C 2.348 178.269 175.900 0.035 0.000 1.155 16 Y CA 1.540 59.682 58.100 0.070 0.000 1.164 16 Y CB -0.085 38.443 38.460 0.114 0.000 0.978 16 Y HN 0.018 nan 8.280 nan 0.000 0.513 17 L N -0.727 120.447 121.223 -0.082 0.000 2.007 17 L HA -0.124 4.216 4.340 0.001 0.000 0.205 17 L C 2.376 179.177 176.870 -0.116 0.000 1.073 17 L CA 1.675 56.441 54.840 -0.122 0.000 0.744 17 L CB -1.258 40.791 42.059 -0.016 0.000 0.898 17 L HN 0.218 nan 8.230 nan 0.000 0.435 18 V N -0.211 119.653 119.914 -0.083 0.000 2.295 18 V HA -0.319 3.802 4.120 0.001 0.000 0.246 18 V C 2.653 178.712 176.094 -0.058 0.000 1.049 18 V CA 1.792 64.055 62.300 -0.061 0.000 1.024 18 V CB -0.732 31.060 31.823 -0.053 0.000 0.648 18 V HN 0.559 nan 8.190 nan 0.000 0.447 19 c N 0.467 119.035 118.600 -0.053 0.000 2.485 19 c HA 0.306 4.876 4.570 0.001 0.000 0.283 19 c C 1.957 176.041 174.090 -0.011 0.000 1.478 19 c CA -0.144 56.188 56.329 0.005 0.000 1.741 19 c CB -2.205 40.379 42.510 0.123 0.000 1.675 19 c HN 0.818 nan 8.230 nan 0.000 0.573 20 G N 1.765 110.515 108.800 -0.084 0.000 2.602 20 G HA2 -0.435 3.526 3.960 0.001 0.000 0.317 20 G HA3 -0.435 3.526 3.960 0.001 0.000 0.317 20 G C 0.977 175.836 174.900 -0.067 0.000 1.327 20 G CA 1.026 46.068 45.100 -0.098 0.000 0.971 20 G HN 0.578 nan 8.290 nan 0.000 0.540 21 E N 0.409 120.588 120.200 -0.033 0.000 2.085 21 E HA -0.181 4.170 4.350 0.001 0.000 0.194 21 E C 2.479 179.093 176.600 0.023 0.000 0.994 21 E CA 1.691 58.087 56.400 -0.007 0.000 0.801 21 E CB -0.229 29.471 29.700 -0.002 0.000 0.743 21 E HN 0.655 nan 8.360 nan 0.000 0.453 22 R N 0.707 121.228 120.500 0.034 0.000 2.133 22 R HA -0.084 4.256 4.340 0.001 0.000 0.245 22 R C 1.578 177.939 176.300 0.102 0.000 1.137 22 R CA 1.191 57.329 56.100 0.062 0.000 0.947 22 R CB -1.085 29.253 30.300 0.063 0.000 0.865 22 R HN 0.414 nan 8.270 nan 0.000 0.437 23 G N 0.069 108.954 108.800 0.142 0.000 2.632 23 G HA2 -0.161 3.800 3.960 0.001 0.000 0.224 23 G HA3 -0.161 3.800 3.960 0.001 0.000 0.224 23 G C -0.386 174.747 174.900 0.389 0.000 1.341 23 G CA -0.160 45.077 45.100 0.229 0.000 0.880 23 G HN 0.517 nan 8.290 nan 0.000 0.566 24 F N -2.659 117.403 119.950 0.186 0.000 2.769 24 F HA 0.723 5.250 4.527 0.000 0.000 0.313 24 F C -0.988 175.019 175.800 0.346 0.000 1.146 24 F CA -2.111 56.010 58.000 0.201 0.000 0.934 24 F CB 0.354 39.429 39.000 0.125 0.000 1.283 24 F HN 0.866 nan 8.300 nan 0.000 0.443 25 F N 0.900 121.006 119.950 0.260 0.000 2.483 25 F HA 0.613 5.140 4.527 0.000 0.000 0.329 25 F C -0.582 175.434 175.800 0.360 0.000 1.064 25 F CA -2.182 55.895 58.000 0.128 0.000 0.986 25 F CB 0.675 39.731 39.000 0.093 0.000 1.218 25 F HN 0.672 nan 8.300 nan 0.000 0.484 26 Y N 0.259 120.743 120.300 0.306 0.000 2.666 26 Y HA 0.248 4.799 4.550 0.001 0.000 0.264 26 Y C 0.726 176.734 175.900 0.180 0.000 1.054 26 Y CA -0.621 57.631 58.100 0.253 0.000 1.121 26 Y CB -0.104 38.532 38.460 0.292 0.000 1.190 26 Y HN 0.806 nan 8.280 nan 0.000 0.587 27 T N 0.291 114.941 114.554 0.160 0.000 2.908 27 T HA -0.136 4.214 4.350 0.001 0.000 0.325 27 T C 0.603 175.274 174.700 -0.048 0.000 1.092 27 T CA 0.505 62.663 62.100 0.097 0.000 1.125 27 T CB 0.319 69.302 68.868 0.191 0.000 1.016 27 T HN 0.546 nan 8.240 nan 0.000 0.550 28 D N 2.143 122.536 120.400 -0.011 0.000 2.841 28 D HA 0.176 4.816 4.640 0.001 0.000 0.244 28 D C 1.040 177.323 176.300 -0.029 0.000 1.228 28 D CA 0.595 54.571 54.000 -0.039 0.000 0.872 28 D CB -0.078 40.725 40.800 0.004 0.000 1.082 28 D HN 0.477 nan 8.370 nan 0.000 0.457 29 K N -1.108 119.270 120.400 -0.038 0.000 2.711 29 K HA 0.220 4.540 4.320 0.001 0.000 0.197 29 K C 1.648 178.232 176.600 -0.026 0.000 1.535 29 K CA 0.330 56.612 56.287 -0.009 0.000 1.170 29 K CB 0.319 32.840 32.500 0.036 0.000 1.596 29 K HN 0.045 nan 8.250 nan 0.000 0.584 30 A N 1.652 124.441 122.820 -0.051 0.000 1.929 30 A HA 0.024 4.344 4.320 0.001 0.000 0.216 30 A C 2.246 179.684 177.584 -0.243 0.000 1.176 30 A CA 1.787 53.773 52.037 -0.085 0.000 0.628 30 A CB -0.500 18.426 19.000 -0.123 0.000 0.816 30 A HN 0.292 nan 8.150 nan 0.000 0.444 31 A N -0.301 122.249 122.820 -0.450 0.000 1.859 31 A HA -0.104 4.216 4.320 0.001 0.000 0.217 31 A C 1.349 178.790 177.584 -0.238 0.000 1.198 31 A CA 1.587 53.251 52.037 -0.622 0.000 0.629 31 A CB -0.380 18.193 19.000 -0.712 0.000 0.830 31 A HN 0.249 nan 8.150 nan 0.000 0.446 32 K N 0.253 120.575 120.400 -0.130 0.000 2.402 32 K HA 0.409 4.730 4.320 0.001 0.000 0.285 32 K C 0.789 177.368 176.600 -0.035 0.000 1.054 32 K CA 0.756 57.018 56.287 -0.041 0.000 1.001 32 K CB 0.074 32.569 32.500 -0.008 0.000 0.946 32 K HN 0.714 nan 8.250 nan 0.000 0.473 33 G N 3.716 112.503 108.800 -0.022 0.000 3.246 33 G HA2 -0.246 3.714 3.960 0.001 0.000 0.196 33 G HA3 -0.246 3.714 3.960 0.001 0.000 0.196 33 G C 0.900 175.785 174.900 -0.026 0.000 2.019 33 G CA 0.026 45.141 45.100 0.025 0.000 1.385 33 G HN 0.531 nan 8.290 nan 0.000 0.484 34 I N 1.538 121.964 120.570 -0.241 0.000 2.617 34 I HA 0.114 4.285 4.170 0.001 0.000 0.256 34 I C 2.550 178.549 176.117 -0.197 0.000 1.167 34 I CA 1.390 62.391 61.300 -0.499 0.000 1.469 34 I CB 0.042 37.513 38.000 -0.881 0.000 1.098 34 I HN 0.209 nan 8.210 nan 0.000 0.436 35 V N 0.831 120.684 119.914 -0.102 0.000 2.307 35 V HA -0.280 3.840 4.120 0.001 0.000 0.245 35 V C 2.382 178.472 176.094 -0.007 0.000 1.045 35 V CA 2.293 64.582 62.300 -0.018 0.000 1.024 35 V CB -0.545 31.297 31.823 0.031 0.000 0.651 35 V HN 0.490 nan 8.190 nan 0.000 0.449 36 E N -0.596 119.603 120.200 -0.003 0.000 2.107 36 E HA -0.254 4.096 4.350 0.001 0.000 0.191 36 E C 2.286 178.893 176.600 0.012 0.000 0.982 36 E CA 1.170 57.577 56.400 0.011 0.000 0.809 36 E CB -0.002 29.710 29.700 0.019 0.000 0.756 36 E HN 0.650 nan 8.360 nan 0.000 0.459 37 Q N -0.638 119.173 119.800 0.018 0.000 2.079 37 Q HA -0.125 4.215 4.340 0.001 0.000 0.200 37 Q C 1.416 177.428 176.000 0.020 0.000 0.974 37 Q CA 1.639 57.464 55.803 0.037 0.000 0.840 37 Q CB 0.129 28.924 28.738 0.095 0.000 0.898 37 Q HN 0.352 nan 8.270 nan 0.000 0.430 38 c N -1.115 117.479 118.600 -0.011 0.000 3.183 38 c HA 0.310 4.881 4.570 0.001 0.000 0.285 38 c C 1.598 175.679 174.090 -0.016 0.000 1.313 38 c CA -0.704 55.618 56.329 -0.012 0.000 1.711 38 c CB -0.381 42.101 42.510 -0.047 0.000 2.135 38 c HN 0.615 nan 8.230 nan 0.000 0.651 39 c N 1.113 119.706 118.600 -0.011 0.000 2.926 39 c HA 0.037 4.607 4.570 0.001 0.000 0.272 39 c C 2.676 176.762 174.090 -0.008 0.000 1.249 39 c CA 1.015 57.340 56.329 -0.007 0.000 1.691 39 c CB -1.309 41.207 42.510 0.010 0.000 1.983 39 c HN 0.800 nan 8.230 nan 0.000 0.615 40 T N -0.515 114.036 114.554 -0.005 0.000 2.851 40 T HA 0.043 4.393 4.350 0.001 0.000 0.262 40 T C 0.673 175.369 174.700 -0.008 0.000 1.043 40 T CA 1.188 63.284 62.100 -0.008 0.000 1.140 40 T CB -0.110 68.755 68.868 -0.006 0.000 0.872 40 T HN 0.478 nan 8.240 nan 0.000 0.446 41 S N 0.026 115.725 115.700 -0.003 0.000 2.618 41 S HA 0.629 5.099 4.470 0.001 0.000 0.277 41 S C -0.558 174.042 174.600 0.001 0.000 1.138 41 S CA -1.121 57.078 58.200 -0.002 0.000 0.844 41 S CB 1.580 64.781 63.200 0.002 0.000 1.127 41 S HN 0.389 nan 8.310 nan 0.000 0.474 42 I N 0.588 121.158 120.570 -0.001 0.000 3.112 42 I HA 0.183 4.353 4.170 0.001 0.000 0.284 42 I C -0.625 175.503 176.117 0.018 0.000 1.227 42 I CA 0.013 61.314 61.300 0.002 0.000 1.369 42 I CB 0.347 38.346 38.000 -0.002 0.000 1.376 42 I HN 0.763 nan 8.210 nan 0.000 0.608 43 c N 4.856 123.470 118.600 0.023 0.000 2.493 43 c HA 0.502 5.073 4.570 0.001 0.000 0.326 43 c C 0.487 174.609 174.090 0.054 0.000 1.200 43 c CA -0.603 55.756 56.329 0.050 0.000 1.739 43 c CB 1.397 43.944 42.510 0.063 0.000 2.300 43 c HN 0.868 nan 8.230 nan 0.000 0.500 44 S N 1.750 117.500 115.700 0.084 0.000 2.707 44 S HA 0.482 4.953 4.470 0.001 0.000 0.276 44 S C 0.943 175.601 174.600 0.097 0.000 1.179 44 S CA -0.662 57.586 58.200 0.081 0.000 0.992 44 S CB 0.323 63.581 63.200 0.096 0.000 1.030 44 S HN 0.639 nan 8.310 nan 0.000 0.554 45 L N -0.238 121.036 121.223 0.085 0.000 2.127 45 L HA -0.112 4.229 4.340 0.001 0.000 0.211 45 L C 2.424 179.349 176.870 0.092 0.000 1.089 45 L CA 1.779 56.661 54.840 0.069 0.000 0.757 45 L CB -0.724 41.367 42.059 0.054 0.000 0.899 45 L HN 0.856 nan 8.230 nan 0.000 0.434 46 Y N 1.079 121.383 120.300 0.008 0.000 2.181 46 Y HA -0.295 4.255 4.550 0.001 0.000 0.288 46 Y C 2.684 178.590 175.900 0.009 0.000 1.146 46 Y CA 1.697 59.799 58.100 0.004 0.000 1.164 46 Y CB -0.206 38.253 38.460 -0.001 0.000 0.982 46 Y HN 0.186 nan 8.280 nan 0.000 0.515 47 Q N -0.046 119.862 119.800 0.179 0.000 2.124 47 Q HA -0.174 4.166 4.340 0.001 0.000 0.202 47 Q C 2.311 178.366 176.000 0.091 0.000 0.977 47 Q CA 1.864 57.733 55.803 0.111 0.000 0.850 47 Q CB -0.201 28.655 28.738 0.197 0.000 0.901 47 Q HN 0.524 nan 8.270 nan 0.000 0.429 48 L N 0.418 121.697 121.223 0.094 0.000 2.156 48 L HA -0.141 4.199 4.340 0.001 0.000 0.208 48 L C 1.967 178.872 176.870 0.057 0.000 1.095 48 L CA 0.882 55.795 54.840 0.121 0.000 0.770 48 L CB -0.216 41.864 42.059 0.034 0.000 0.914 48 L HN 0.236 nan 8.230 nan 0.000 0.439 49 E N 0.134 120.302 120.200 -0.053 0.000 2.267 49 E HA -0.210 4.140 4.350 0.001 0.000 0.197 49 E C 1.556 178.062 176.600 -0.157 0.000 0.998 49 E CA 0.779 57.117 56.400 -0.103 0.000 0.830 49 E CB -0.050 29.560 29.700 -0.150 0.000 0.751 49 E HN 0.442 nan 8.360 nan 0.000 0.491 50 N N -0.280 118.270 118.700 -0.250 0.000 2.459 50 N HA -0.107 4.633 4.740 0.001 0.000 0.181 50 N C 0.690 175.970 175.510 -0.384 0.000 1.046 50 N CA 0.843 53.673 53.050 -0.366 0.000 0.904 50 N CB -0.007 38.187 38.487 -0.489 0.000 0.964 50 N HN 0.315 nan 8.380 nan 0.000 0.444 51 Y N -0.112 120.106 120.300 -0.137 0.000 2.490 51 Y HA 0.168 4.719 4.550 0.000 0.000 0.281 51 Y C 1.057 176.875 175.900 -0.136 0.000 1.174 51 Y CA -0.491 57.518 58.100 -0.151 0.000 1.295 51 Y CB 0.025 38.408 38.460 -0.128 0.000 1.062 51 Y HN -0.070 nan 8.280 nan 0.000 0.522 52 c N 0.283 118.890 118.600 0.011 0.000 2.480 52 c HA 0.205 4.775 4.570 0.001 0.000 0.358 52 c C 0.876 175.008 174.090 0.070 0.000 1.309 52 c CA -0.878 55.494 56.329 0.071 0.000 2.465 52 c CB 0.158 42.702 42.510 0.055 0.000 2.379 52 c HN 0.451 nan 8.230 nan 0.000 0.642 53 N N 0.000 118.800 118.700 0.166 0.000 0.000 53 N HA 0.000 4.740 4.740 0.001 0.000 0.000 53 N CA 0.000 53.169 53.050 0.199 0.000 0.000 53 N CB 0.000 38.687 38.487 0.334 0.000 0.000 53 N HN 0.000 nan 8.380 nan 0.000 0.000