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 2fkw_1_R DATA FIRST_RESID 2 DATA SEQUENCE NQGKIWTVVN PAIGIPALLG SVTVIAILVH LAILSHTTWF PAYWQGGVKK DATA SEQUENCE AA 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.500 175.510 -0.017 0.000 1.280 2 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 2 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 3 Q N 0.754 120.538 119.800 -0.025 0.000 2.212 3 Q HA 0.365 4.706 4.340 0.001 0.000 0.213 3 Q C 1.258 177.207 176.000 -0.084 0.000 0.874 3 Q CA 0.370 56.133 55.803 -0.066 0.000 0.965 3 Q CB 0.386 29.074 28.738 -0.085 0.000 1.074 3 Q HN 0.500 nan 8.270 nan 0.000 0.473 4 G N 0.862 109.647 108.800 -0.025 0.000 2.679 4 G HA2 -0.150 3.810 3.960 0.001 0.000 0.212 4 G HA3 -0.150 3.810 3.960 0.001 0.000 0.212 4 G C 1.204 176.117 174.900 0.021 0.000 1.137 4 G CA 0.076 45.193 45.100 0.028 0.000 0.787 4 G HN 0.183 nan 8.290 nan 0.000 0.534 5 K N -0.156 120.221 120.400 -0.038 0.000 2.387 5 K HA 0.200 4.520 4.320 0.001 0.000 0.198 5 K C 1.661 178.188 176.600 -0.123 0.000 1.022 5 K CA -0.453 55.813 56.287 -0.034 0.000 1.128 5 K CB 0.360 32.848 32.500 -0.021 0.000 0.853 5 K HN 0.256 nan 8.250 nan 0.000 0.523 6 I N 0.430 120.824 120.570 -0.294 0.000 2.335 6 I HA -0.219 3.951 4.170 0.001 0.000 0.251 6 I C 1.011 176.818 176.117 -0.517 0.000 1.129 6 I CA 1.616 62.608 61.300 -0.513 0.000 1.402 6 I CB -0.086 37.414 38.000 -0.834 0.000 1.069 6 I HN 0.218 nan 8.210 nan 0.000 0.424 7 W N 0.058 121.360 121.300 0.004 0.000 3.292 7 W HA 0.104 4.765 4.660 0.001 0.000 0.263 7 W C 2.253 178.774 176.519 0.003 0.000 1.318 7 W CA 0.571 57.918 57.345 0.004 0.000 1.663 7 W CB -0.764 28.699 29.460 0.004 0.000 1.114 7 W HN 0.229 nan 8.180 nan 0.000 0.706 8 T N -3.352 111.272 114.554 0.116 0.000 3.065 8 T HA -0.048 4.303 4.350 0.001 0.000 0.252 8 T C 1.430 176.157 174.700 0.046 0.000 1.099 8 T CA 1.114 63.260 62.100 0.077 0.000 1.063 8 T CB -0.450 68.443 68.868 0.042 0.000 0.948 8 T HN 0.082 nan 8.240 nan 0.000 0.506 9 V N -1.800 118.121 119.914 0.012 0.000 3.359 9 V HA 0.515 4.635 4.120 0.001 0.000 0.245 9 V C 0.579 176.682 176.094 0.016 0.000 1.247 9 V CA -0.459 61.841 62.300 -0.001 0.000 1.145 9 V CB 0.037 31.837 31.823 -0.037 0.000 0.906 9 V HN 0.236 nan 8.190 nan 0.000 0.464 10 V N 3.151 123.075 119.914 0.016 0.000 2.439 10 V HA 0.438 4.558 4.120 0.001 0.000 0.282 10 V C -0.013 176.252 176.094 0.285 0.000 1.039 10 V CA -0.391 61.965 62.300 0.092 0.000 0.913 10 V CB 1.119 32.923 31.823 -0.032 0.000 0.983 10 V HN 0.504 nan 8.190 nan 0.000 0.460 11 N N 7.588 126.418 118.700 0.217 0.000 2.416 11 N HA 0.167 4.908 4.740 0.001 0.000 0.265 11 N C -1.243 174.405 175.510 0.231 0.000 1.195 11 N CA -1.864 51.303 53.050 0.194 0.000 0.943 11 N CB 1.529 40.079 38.487 0.105 0.000 1.115 11 N HN 0.333 nan 8.380 nan 0.000 0.481 12 P HA -0.077 nan 4.420 nan 0.000 0.223 12 P C 0.756 177.969 177.300 -0.145 0.000 1.151 12 P CA 0.659 63.639 63.100 -0.200 0.000 0.787 12 P CB 0.177 31.544 31.700 -0.555 0.000 0.788 13 A N 0.021 122.809 122.820 -0.053 0.000 1.972 13 A HA -0.143 4.177 4.320 0.001 0.000 0.219 13 A C 2.117 179.697 177.584 -0.007 0.000 1.169 13 A CA 1.406 53.421 52.037 -0.037 0.000 0.635 13 A CB -1.004 17.988 19.000 -0.013 0.000 0.810 13 A HN 0.073 nan 8.150 nan 0.000 0.446 14 I N -1.128 119.462 120.570 0.034 0.000 2.628 14 I HA 0.021 4.191 4.170 0.001 0.000 0.255 14 I C 2.614 178.782 176.117 0.085 0.000 1.119 14 I CA 1.215 62.548 61.300 0.055 0.000 1.448 14 I CB -1.861 36.181 38.000 0.070 0.000 1.133 14 I HN 0.295 nan 8.210 nan 0.000 0.438 15 G N 1.393 110.291 108.800 0.163 0.000 2.408 15 G HA2 -0.110 3.850 3.960 0.001 0.000 0.217 15 G HA3 -0.110 3.850 3.960 0.001 0.000 0.217 15 G C 1.740 176.769 174.900 0.215 0.000 1.150 15 G CA 0.307 45.589 45.100 0.302 0.000 0.776 15 G HN 0.229 nan 8.290 nan 0.000 0.542 16 I N 1.415 121.990 120.570 0.009 0.000 2.202 16 I HA -0.076 4.094 4.170 0.001 0.000 0.242 16 I C -0.204 175.916 176.117 0.005 0.000 1.091 16 I CA 1.119 62.386 61.300 -0.056 0.000 1.368 16 I CB -1.235 36.630 38.000 -0.225 0.000 1.058 16 I HN 0.119 nan 8.210 nan 0.000 0.410 17 P HA -0.132 nan 4.420 nan 0.000 0.216 17 P C 1.574 178.895 177.300 0.034 0.000 1.150 17 P CA 1.723 64.829 63.100 0.011 0.000 0.837 17 P CB -0.020 31.683 31.700 0.006 0.000 0.786 18 A N -0.658 122.194 122.820 0.054 0.000 1.902 18 A HA -0.187 4.133 4.320 0.001 0.000 0.217 18 A C 2.120 179.746 177.584 0.069 0.000 1.181 18 A CA 1.482 53.556 52.037 0.062 0.000 0.623 18 A CB -1.643 17.403 19.000 0.076 0.000 0.818 18 A HN 0.149 nan 8.150 nan 0.000 0.443 19 L N -0.113 121.166 121.223 0.092 0.000 1.976 19 L HA -0.100 4.240 4.340 0.001 0.000 0.209 19 L C 2.315 179.224 176.870 0.066 0.000 1.071 19 L CA 1.799 56.696 54.840 0.094 0.000 0.746 19 L CB -0.673 41.468 42.059 0.136 0.000 0.890 19 L HN 0.403 nan 8.230 nan 0.000 0.432 20 L N -0.717 120.538 121.223 0.052 0.000 2.083 20 L HA -0.138 4.202 4.340 0.001 0.000 0.209 20 L C 2.446 179.338 176.870 0.038 0.000 1.083 20 L CA 1.279 56.143 54.840 0.039 0.000 0.752 20 L CB -1.299 40.774 42.059 0.023 0.000 0.899 20 L HN 0.506 nan 8.230 nan 0.000 0.433 21 G N -1.362 107.459 108.800 0.037 0.000 2.403 21 G HA2 -0.175 3.786 3.960 0.001 0.000 0.216 21 G HA3 -0.175 3.786 3.960 0.001 0.000 0.216 21 G C 1.735 176.659 174.900 0.039 0.000 1.154 21 G CA 0.687 45.807 45.100 0.034 0.000 0.784 21 G HN 0.295 nan 8.290 nan 0.000 0.538 22 S N 0.039 115.766 115.700 0.044 0.000 2.356 22 S HA -0.111 4.360 4.470 0.001 0.000 0.223 22 S C 2.518 177.146 174.600 0.048 0.000 1.032 22 S CA 1.150 59.376 58.200 0.044 0.000 1.005 22 S CB -0.281 62.946 63.200 0.046 0.000 0.867 22 S HN 0.162 nan 8.310 nan 0.000 0.449 23 V N 1.761 121.705 119.914 0.050 0.000 2.343 23 V HA -0.190 3.930 4.120 0.001 0.000 0.247 23 V C 2.497 178.627 176.094 0.059 0.000 1.051 23 V CA 2.130 64.462 62.300 0.053 0.000 1.036 23 V CB -1.274 30.580 31.823 0.053 0.000 0.654 23 V HN 0.527 nan 8.190 nan 0.000 0.451 24 T N -0.342 114.244 114.554 0.053 0.000 2.746 24 T HA -0.153 4.198 4.350 0.001 0.000 0.267 24 T C 1.938 176.674 174.700 0.061 0.000 1.039 24 T CA 1.537 63.670 62.100 0.055 0.000 1.142 24 T CB -0.212 68.681 68.868 0.042 0.000 0.866 24 T HN 0.278 nan 8.240 nan 0.000 0.444 25 V N 1.324 121.270 119.914 0.053 0.000 2.343 25 V HA -0.124 3.996 4.120 0.001 0.000 0.247 25 V C 2.368 178.503 176.094 0.067 0.000 1.051 25 V CA 1.357 63.689 62.300 0.054 0.000 1.036 25 V CB -0.581 31.268 31.823 0.044 0.000 0.654 25 V HN 0.485 nan 8.190 nan 0.000 0.451 26 I N 0.424 121.033 120.570 0.066 0.000 2.163 26 I HA -0.266 3.905 4.170 0.001 0.000 0.243 26 I C 2.682 178.860 176.117 0.102 0.000 1.085 26 I CA 1.616 62.958 61.300 0.071 0.000 1.347 26 I CB -0.646 37.389 38.000 0.058 0.000 1.044 26 I HN 0.294 nan 8.210 nan 0.000 0.408 27 A N 0.938 123.831 122.820 0.122 0.000 1.940 27 A HA -0.193 4.128 4.320 0.001 0.000 0.219 27 A C 2.294 180.051 177.584 0.289 0.000 1.176 27 A CA 1.601 53.759 52.037 0.201 0.000 0.631 27 A CB -0.872 18.242 19.000 0.192 0.000 0.814 27 A HN 0.404 nan 8.150 nan 0.000 0.446 28 I N -0.476 120.196 120.570 0.170 0.000 2.226 28 I HA -0.270 3.901 4.170 0.001 0.000 0.245 28 I C 2.386 178.606 176.117 0.172 0.000 1.100 28 I CA 1.161 62.548 61.300 0.146 0.000 1.374 28 I CB -0.299 37.749 38.000 0.079 0.000 1.057 28 I HN 0.301 nan 8.210 nan 0.000 0.413 29 L N -0.343 120.959 121.223 0.131 0.000 2.046 29 L HA -0.191 4.150 4.340 0.001 0.000 0.208 29 L C 2.585 179.529 176.870 0.123 0.000 1.077 29 L CA 0.974 55.878 54.840 0.107 0.000 0.747 29 L CB -0.597 41.508 42.059 0.076 0.000 0.896 29 L HN 0.071 nan 8.230 nan 0.000 0.432 30 V N -0.586 119.404 119.914 0.127 0.000 2.295 30 V HA -0.336 3.784 4.120 0.001 0.000 0.246 30 V C 2.361 178.522 176.094 0.112 0.000 1.049 30 V CA 2.002 64.352 62.300 0.084 0.000 1.024 30 V CB -0.724 31.119 31.823 0.035 0.000 0.648 30 V HN 0.438 nan 8.190 nan 0.000 0.447 31 H N -0.471 118.682 119.070 0.139 0.000 2.319 31 H HA -0.113 4.444 4.556 0.001 0.000 0.299 31 H C 2.153 177.588 175.328 0.178 0.000 1.092 31 H CA 1.960 58.148 56.048 0.235 0.000 1.302 31 H CB -0.234 29.693 29.762 0.275 0.000 1.373 31 H HN 0.281 nan 8.280 nan 0.000 0.497 32 L N -0.427 120.933 121.223 0.228 0.000 2.093 32 L HA -0.142 4.198 4.340 0.001 0.000 0.208 32 L C 2.739 179.643 176.870 0.056 0.000 1.085 32 L CA 0.785 55.682 54.840 0.095 0.000 0.755 32 L CB -0.494 41.614 42.059 0.081 0.000 0.904 32 L HN 0.339 nan 8.230 nan 0.000 0.435 33 A N 0.624 123.505 122.820 0.101 0.000 1.865 33 A HA -0.205 4.116 4.320 0.001 0.000 0.217 33 A C 2.204 179.867 177.584 0.131 0.000 1.191 33 A CA 1.777 53.898 52.037 0.140 0.000 0.623 33 A CB -0.754 18.312 19.000 0.110 0.000 0.826 33 A HN 0.343 nan 8.150 nan 0.000 0.444 34 I N -0.823 119.797 120.570 0.084 0.000 2.394 34 I HA -0.205 3.965 4.170 0.001 0.000 0.251 34 I C 2.334 178.426 176.117 -0.041 0.000 1.136 34 I CA 0.860 62.178 61.300 0.030 0.000 1.425 34 I CB -0.193 37.817 38.000 0.017 0.000 1.079 34 I HN 0.364 nan 8.210 nan 0.000 0.425 35 L N 0.207 121.387 121.223 -0.072 0.000 2.083 35 L HA -0.176 4.164 4.340 0.001 0.000 0.209 35 L C 2.401 179.064 176.870 -0.346 0.000 1.083 35 L CA 1.866 56.435 54.840 -0.450 0.000 0.752 35 L CB -0.372 41.272 42.059 -0.691 0.000 0.899 35 L HN 0.123 nan 8.230 nan 0.000 0.433 36 S N -2.105 113.448 115.700 -0.244 0.000 2.501 36 S HA 0.053 4.524 4.470 0.001 0.000 0.220 36 S C 1.266 175.580 174.600 -0.478 0.000 0.997 36 S CA 0.302 58.292 58.200 -0.350 0.000 0.919 36 S CB -0.263 62.711 63.200 -0.375 0.000 0.778 36 S HN 0.526 nan 8.310 nan 0.000 0.523 37 H N 1.395 120.379 119.070 -0.143 0.000 2.785 37 H HA 0.267 4.823 4.556 0.000 0.000 0.268 37 H C 0.416 175.650 175.328 -0.158 0.000 1.153 37 H CA 0.362 56.341 56.048 -0.116 0.000 1.111 37 H CB 0.512 30.227 29.762 -0.079 0.000 1.633 37 H HN 0.451 nan 8.280 nan 0.000 0.576 38 T N -2.084 112.352 114.554 -0.197 0.000 2.930 38 T HA 0.246 4.596 4.350 0.001 0.000 0.290 38 T C 1.404 175.936 174.700 -0.279 0.000 1.052 38 T CA -0.326 61.577 62.100 -0.328 0.000 1.017 38 T CB 2.337 70.661 68.868 -0.907 0.000 1.137 38 T HN 0.066 nan 8.240 nan 0.000 0.511 39 T N -2.222 112.231 114.554 -0.169 0.000 3.051 39 T HA 0.030 4.381 4.350 0.001 0.000 0.255 39 T C 1.677 176.374 174.700 -0.005 0.000 1.085 39 T CA 0.138 62.199 62.100 -0.065 0.000 1.109 39 T CB -0.378 68.505 68.868 0.026 0.000 0.921 39 T HN 0.852 nan 8.240 nan 0.000 0.488 40 W N -0.173 121.148 121.300 0.035 0.000 2.476 40 W HA 0.147 4.806 4.660 -0.001 0.000 0.281 40 W C 1.593 178.167 176.519 0.093 0.000 1.230 40 W CA -0.369 57.003 57.345 0.045 0.000 1.287 40 W CB -0.912 28.553 29.460 0.009 0.000 1.108 40 W HN 0.075 nan 8.180 nan 0.000 0.567 41 F N 4.336 123.996 119.950 -0.484 0.000 2.084 41 F HA -0.010 4.517 4.527 -0.000 0.000 0.296 41 F C -0.434 175.102 175.800 -0.439 0.000 1.111 41 F CA 0.245 57.965 58.000 -0.467 0.000 1.224 41 F CB -2.172 36.316 39.000 -0.854 0.000 0.991 41 F HN -0.278 nan 8.300 nan 0.000 0.471 42 P HA -0.190 nan 4.420 nan 0.000 0.216 42 P C 1.539 178.862 177.300 0.038 0.000 1.150 42 P CA 2.544 65.501 63.100 -0.237 0.000 0.843 42 P CB -0.430 31.164 31.700 -0.176 0.000 0.787 43 A N -1.110 121.775 122.820 0.109 0.000 1.969 43 A HA -0.222 4.098 4.320 0.001 0.000 0.218 43 A C 2.331 180.079 177.584 0.273 0.000 1.169 43 A CA 1.283 53.426 52.037 0.177 0.000 0.635 43 A CB -1.830 17.279 19.000 0.183 0.000 0.810 43 A HN 0.114 nan 8.150 nan 0.000 0.445 44 Y N -0.508 119.907 120.300 0.192 0.000 2.128 44 Y HA -0.245 4.305 4.550 0.001 0.000 0.284 44 Y C 2.022 178.137 175.900 0.358 0.000 1.154 44 Y CA 1.633 59.882 58.100 0.248 0.000 1.149 44 Y CB -0.523 38.101 38.460 0.272 0.000 0.976 44 Y HN 0.470 nan 8.280 nan 0.000 0.505 45 W N 0.307 121.630 121.300 0.037 0.000 2.418 45 W HA -0.089 4.572 4.660 0.002 0.000 0.292 45 W C 2.572 179.046 176.519 -0.074 0.000 1.213 45 W CA 1.328 58.595 57.345 -0.130 0.000 1.283 45 W CB -1.400 28.027 29.460 -0.055 0.000 1.119 45 W HN 0.201 nan 8.180 nan 0.000 0.542 46 Q N 0.397 120.341 119.800 0.240 0.000 2.170 46 Q HA 0.059 4.400 4.340 0.001 0.000 0.203 46 Q C 1.658 177.716 176.000 0.097 0.000 0.976 46 Q CA 1.915 57.801 55.803 0.138 0.000 0.858 46 Q CB -0.631 28.177 28.738 0.117 0.000 0.907 46 Q HN 0.195 nan 8.270 nan 0.000 0.433 47 G N -1.728 107.138 108.800 0.109 0.000 2.578 47 G HA2 -0.148 3.812 3.960 0.001 0.000 0.275 47 G HA3 -0.148 3.812 3.960 0.001 0.000 0.275 47 G C 0.951 175.897 174.900 0.076 0.000 1.271 47 G CA 0.569 45.721 45.100 0.087 0.000 0.941 47 G HN 1.363 nan 8.290 nan 0.000 0.564 48 G N -2.804 106.031 108.800 0.058 0.000 2.284 48 G HA2 -0.004 3.956 3.960 0.001 0.000 0.261 48 G HA3 -0.004 3.956 3.960 0.001 0.000 0.261 48 G C 1.429 176.358 174.900 0.049 0.000 0.997 48 G CA 1.678 46.807 45.100 0.047 0.000 0.621 48 G HN 2.342 nan 8.290 nan 0.000 0.534 49 V N 3.916 123.868 119.914 0.062 0.000 2.149 49 V HA 0.416 4.536 4.120 0.001 0.000 0.245 49 V C 1.882 178.006 176.094 0.049 0.000 1.349 49 V CA 0.671 63.005 62.300 0.058 0.000 1.289 49 V CB -0.071 31.795 31.823 0.071 0.000 1.401 49 V HN 0.600 nan 8.190 nan 0.000 0.501 50 K N 5.372 125.796 120.400 0.039 0.000 1.993 50 K HA 0.058 4.378 4.320 0.001 0.000 0.220 50 K C 0.883 177.500 176.600 0.029 0.000 1.028 50 K CA 1.344 57.651 56.287 0.033 0.000 0.994 50 K CB -0.096 32.425 32.500 0.035 0.000 0.788 50 K HN 0.589 nan 8.250 nan 0.000 0.445 51 K N -2.991 117.423 120.400 0.024 0.000 2.443 51 K HA 0.357 4.678 4.320 0.001 0.000 0.367 51 K C -0.788 175.822 176.600 0.017 0.000 0.609 51 K CA 0.287 56.587 56.287 0.020 0.000 0.501 51 K CB -0.680 31.830 32.500 0.018 0.000 2.001 51 K HN 0.289 nan 8.250 nan 0.000 0.734 52 A N 0.057 122.886 122.820 0.014 0.000 2.558 52 A HA 0.530 4.850 4.320 0.001 0.000 0.153 52 A C 0.292 177.882 177.584 0.010 0.000 1.751 52 A CA 0.706 52.750 52.037 0.012 0.000 1.222 52 A CB -0.609 18.399 19.000 0.012 0.000 1.413 52 A HN 0.769 nan 8.150 nan 0.000 0.398 53 A N 0.000 122.826 122.820 0.009 0.000 2.254 53 A HA 0.000 4.320 4.320 0.001 0.000 0.244 53 A CA 0.000 52.042 52.037 0.008 0.000 0.836 53 A CB 0.000 19.004 19.000 0.006 0.000 0.831 53 A HN 0.000 nan 8.150 nan 0.000 0.486