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_K 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 0.000 175.491 175.510 -0.031 0.000 1.280 2 N CA 0.000 53.042 53.050 -0.014 0.000 0.885 2 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 3 Q N 0.734 120.506 119.800 -0.047 0.000 2.211 3 Q HA 0.392 4.732 4.340 -0.000 0.000 0.231 3 Q C 1.190 177.114 176.000 -0.126 0.000 0.865 3 Q CA 0.336 56.083 55.803 -0.093 0.000 0.997 3 Q CB 0.304 28.972 28.738 -0.118 0.000 1.101 3 Q HN 0.497 nan 8.270 nan 0.000 0.468 4 G N 0.471 109.234 108.800 -0.060 0.000 2.848 4 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.208 4 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.208 4 G C 1.199 176.086 174.900 -0.022 0.000 1.152 4 G CA 0.029 45.117 45.100 -0.021 0.000 0.789 4 G HN 0.192 nan 8.290 nan 0.000 0.531 5 K N -0.281 120.079 120.400 -0.066 0.000 2.387 5 K HA 0.242 4.562 4.320 -0.000 0.000 0.198 5 K C 1.750 178.280 176.600 -0.115 0.000 1.022 5 K CA -0.462 55.796 56.287 -0.049 0.000 1.128 5 K CB 0.206 32.689 32.500 -0.028 0.000 0.853 5 K HN 0.209 nan 8.250 nan 0.000 0.523 6 I N 0.231 120.630 120.570 -0.285 0.000 2.264 6 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 6 I C 0.778 176.675 176.117 -0.366 0.000 1.111 6 I CA 1.621 62.653 61.300 -0.446 0.000 1.382 6 I CB -0.059 37.461 38.000 -0.800 0.000 1.060 6 I HN 0.256 nan 8.210 nan 0.000 0.418 7 W N 0.155 121.457 121.300 0.004 0.000 3.292 7 W HA 0.088 4.748 4.660 -0.000 0.000 0.263 7 W C 2.167 178.688 176.519 0.003 0.000 1.318 7 W CA 0.522 57.869 57.345 0.004 0.000 1.663 7 W CB -0.717 28.745 29.460 0.004 0.000 1.114 7 W HN 0.243 nan 8.180 nan 0.000 0.706 8 T N -3.401 111.224 114.554 0.119 0.000 3.065 8 T HA -0.041 4.309 4.350 -0.000 0.000 0.252 8 T C 1.438 176.168 174.700 0.050 0.000 1.099 8 T CA 1.038 63.184 62.100 0.078 0.000 1.063 8 T CB -0.419 68.475 68.868 0.042 0.000 0.948 8 T HN 0.093 nan 8.240 nan 0.000 0.506 9 V N -1.914 118.018 119.914 0.030 0.000 3.359 9 V HA 0.529 4.649 4.120 -0.000 0.000 0.245 9 V C 0.512 176.630 176.094 0.040 0.000 1.247 9 V CA -0.410 61.901 62.300 0.019 0.000 1.145 9 V CB 0.108 31.922 31.823 -0.015 0.000 0.906 9 V HN 0.230 nan 8.190 nan 0.000 0.464 10 V N 3.037 122.987 119.914 0.061 0.000 2.472 10 V HA 0.465 4.585 4.120 -0.000 0.000 0.290 10 V C -0.138 176.108 176.094 0.254 0.000 1.037 10 V CA -0.413 61.960 62.300 0.123 0.000 0.908 10 V CB 1.260 33.124 31.823 0.069 0.000 0.985 10 V HN 0.520 nan 8.190 nan 0.000 0.454 11 N N 7.131 125.949 118.700 0.195 0.000 2.420 11 N HA 0.204 4.944 4.740 -0.000 0.000 0.262 11 N C -1.274 174.347 175.510 0.186 0.000 1.144 11 N CA -1.920 51.229 53.050 0.166 0.000 0.952 11 N CB 1.579 40.120 38.487 0.090 0.000 1.081 11 N HN 0.321 nan 8.380 nan 0.000 0.480 12 P HA -0.096 nan 4.420 nan 0.000 0.222 12 P C 0.746 177.956 177.300 -0.149 0.000 1.147 12 P CA 0.731 63.718 63.100 -0.189 0.000 0.790 12 P CB 0.169 31.544 31.700 -0.540 0.000 0.780 13 A N 0.057 122.839 122.820 -0.064 0.000 2.019 13 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 13 A C 2.233 179.807 177.584 -0.017 0.000 1.164 13 A CA 1.287 53.296 52.037 -0.047 0.000 0.644 13 A CB -1.029 17.957 19.000 -0.023 0.000 0.805 13 A HN 0.114 nan 8.150 nan 0.000 0.449 14 I N -1.480 119.103 120.570 0.020 0.000 2.729 14 I HA -0.005 4.165 4.170 -0.000 0.000 0.256 14 I C 2.636 178.795 176.117 0.070 0.000 1.115 14 I CA 1.288 62.613 61.300 0.043 0.000 1.446 14 I CB -1.508 36.527 38.000 0.059 0.000 1.176 14 I HN 0.349 nan 8.210 nan 0.000 0.446 15 G N 1.476 110.358 108.800 0.136 0.000 2.403 15 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.216 15 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.216 15 G C 1.775 176.789 174.900 0.191 0.000 1.154 15 G CA 0.278 45.532 45.100 0.257 0.000 0.784 15 G HN 0.219 nan 8.290 nan 0.000 0.538 16 I N 1.312 121.879 120.570 -0.005 0.000 2.202 16 I HA -0.076 4.094 4.170 -0.000 0.000 0.242 16 I C -0.203 175.913 176.117 -0.003 0.000 1.091 16 I CA 0.882 62.145 61.300 -0.062 0.000 1.368 16 I CB -0.798 37.065 38.000 -0.228 0.000 1.058 16 I HN 0.121 nan 8.210 nan 0.000 0.410 17 P HA -0.159 nan 4.420 nan 0.000 0.216 17 P C 1.413 178.731 177.300 0.030 0.000 1.150 17 P CA 1.675 64.779 63.100 0.007 0.000 0.837 17 P CB -0.016 31.684 31.700 0.000 0.000 0.786 18 A N -0.900 121.949 122.820 0.049 0.000 1.930 18 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 18 A C 2.091 179.715 177.584 0.066 0.000 1.175 18 A CA 1.187 53.259 52.037 0.057 0.000 0.627 18 A CB -1.536 17.505 19.000 0.069 0.000 0.815 18 A HN 0.151 nan 8.150 nan 0.000 0.443 19 L N -0.070 121.206 121.223 0.089 0.000 2.005 19 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 19 L C 2.275 179.184 176.870 0.065 0.000 1.072 19 L CA 1.804 56.701 54.840 0.094 0.000 0.744 19 L CB -0.592 41.552 42.059 0.142 0.000 0.895 19 L HN 0.385 nan 8.230 nan 0.000 0.433 20 L N -0.601 120.653 121.223 0.051 0.000 2.046 20 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 20 L C 2.544 179.435 176.870 0.035 0.000 1.077 20 L CA 1.218 56.081 54.840 0.038 0.000 0.747 20 L CB -1.478 40.595 42.059 0.022 0.000 0.896 20 L HN 0.485 nan 8.230 nan 0.000 0.432 21 G N -0.851 107.969 108.800 0.033 0.000 2.421 21 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 21 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 21 G C 1.748 176.669 174.900 0.035 0.000 1.171 21 G CA 0.921 46.039 45.100 0.030 0.000 0.775 21 G HN 0.328 nan 8.290 nan 0.000 0.543 22 S N -0.151 115.573 115.700 0.041 0.000 2.368 22 S HA -0.099 4.371 4.470 -0.000 0.000 0.225 22 S C 2.491 177.118 174.600 0.045 0.000 1.030 22 S CA 1.105 59.330 58.200 0.042 0.000 0.999 22 S CB -0.237 62.989 63.200 0.044 0.000 0.844 22 S HN 0.168 nan 8.310 nan 0.000 0.459 23 V N 1.727 121.670 119.914 0.048 0.000 2.358 23 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 23 V C 2.475 178.602 176.094 0.054 0.000 1.047 23 V CA 2.034 64.365 62.300 0.051 0.000 1.035 23 V CB -1.209 30.645 31.823 0.052 0.000 0.658 23 V HN 0.523 nan 8.190 nan 0.000 0.452 24 T N -0.259 114.323 114.554 0.046 0.000 2.746 24 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 24 T C 1.935 176.664 174.700 0.047 0.000 1.039 24 T CA 1.557 63.683 62.100 0.043 0.000 1.142 24 T CB -0.212 68.674 68.868 0.030 0.000 0.866 24 T HN 0.284 nan 8.240 nan 0.000 0.444 25 V N 1.249 121.190 119.914 0.045 0.000 2.358 25 V HA -0.111 4.009 4.120 -0.000 0.000 0.246 25 V C 2.366 178.496 176.094 0.061 0.000 1.047 25 V CA 1.322 63.650 62.300 0.046 0.000 1.035 25 V CB -0.573 31.273 31.823 0.039 0.000 0.658 25 V HN 0.480 nan 8.190 nan 0.000 0.452 26 I N 0.353 120.960 120.570 0.063 0.000 2.179 26 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 26 I C 2.711 178.891 176.117 0.106 0.000 1.088 26 I CA 1.504 62.847 61.300 0.072 0.000 1.357 26 I CB -0.656 37.380 38.000 0.060 0.000 1.051 26 I HN 0.289 nan 8.210 nan 0.000 0.409 27 A N 1.159 124.051 122.820 0.120 0.000 1.892 27 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 27 A C 2.304 180.047 177.584 0.265 0.000 1.188 27 A CA 1.826 53.983 52.037 0.201 0.000 0.631 27 A CB -0.991 18.107 19.000 0.163 0.000 0.822 27 A HN 0.402 nan 8.150 nan 0.000 0.447 28 I N -0.471 120.179 120.570 0.134 0.000 2.163 28 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 28 I C 2.445 178.657 176.117 0.159 0.000 1.085 28 I CA 1.318 62.683 61.300 0.108 0.000 1.347 28 I CB -0.346 37.688 38.000 0.055 0.000 1.044 28 I HN 0.319 nan 8.210 nan 0.000 0.408 29 L N -0.307 120.993 121.223 0.128 0.000 2.017 29 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 29 L C 2.586 179.538 176.870 0.137 0.000 1.073 29 L CA 1.091 55.999 54.840 0.113 0.000 0.745 29 L CB -0.654 41.453 42.059 0.080 0.000 0.894 29 L HN 0.078 nan 8.230 nan 0.000 0.432 30 V N -0.675 119.328 119.914 0.147 0.000 2.295 30 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 30 V C 2.377 178.563 176.094 0.153 0.000 1.049 30 V CA 1.947 64.315 62.300 0.113 0.000 1.024 30 V CB -0.767 31.099 31.823 0.071 0.000 0.648 30 V HN 0.429 nan 8.190 nan 0.000 0.447 31 H N -0.301 118.859 119.070 0.149 0.000 2.319 31 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 31 H C 2.153 177.613 175.328 0.220 0.000 1.092 31 H CA 2.002 58.205 56.048 0.258 0.000 1.302 31 H CB -0.317 29.621 29.762 0.294 0.000 1.373 31 H HN 0.281 nan 8.280 nan 0.000 0.497 32 L N -0.471 120.909 121.223 0.260 0.000 2.056 32 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 32 L C 2.747 179.678 176.870 0.102 0.000 1.078 32 L CA 0.816 55.736 54.840 0.133 0.000 0.749 32 L CB -0.552 41.568 42.059 0.101 0.000 0.901 32 L HN 0.346 nan 8.230 nan 0.000 0.433 33 A N 0.597 123.497 122.820 0.133 0.000 1.883 33 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 33 A C 2.197 179.890 177.584 0.181 0.000 1.186 33 A CA 1.776 53.913 52.037 0.168 0.000 0.624 33 A CB -0.703 18.359 19.000 0.104 0.000 0.822 33 A HN 0.358 nan 8.150 nan 0.000 0.444 34 I N -0.905 119.731 120.570 0.111 0.000 2.315 34 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 34 I C 2.354 178.468 176.117 -0.006 0.000 1.117 34 I CA 0.932 62.256 61.300 0.040 0.000 1.404 34 I CB -0.245 37.746 38.000 -0.016 0.000 1.071 34 I HN 0.377 nan 8.210 nan 0.000 0.419 35 L N 0.172 121.412 121.223 0.029 0.000 2.079 35 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 35 L C 2.361 179.051 176.870 -0.299 0.000 1.081 35 L CA 1.882 56.502 54.840 -0.367 0.000 0.752 35 L CB -0.494 41.191 42.059 -0.622 0.000 0.896 35 L HN 0.058 nan 8.230 nan 0.000 0.433 36 S N -1.868 113.719 115.700 -0.187 0.000 2.496 36 S HA 0.033 4.503 4.470 -0.000 0.000 0.224 36 S C 1.212 175.541 174.600 -0.451 0.000 0.996 36 S CA 0.368 58.395 58.200 -0.289 0.000 0.927 36 S CB -0.276 62.755 63.200 -0.281 0.000 0.774 36 S HN 0.584 nan 8.310 nan 0.000 0.524 37 H N 0.890 119.879 119.070 -0.136 0.000 2.674 37 H HA 0.249 4.805 4.556 -0.000 0.000 0.274 37 H C 0.380 175.611 175.328 -0.162 0.000 1.121 37 H CA 0.277 56.257 56.048 -0.114 0.000 1.132 37 H CB 0.475 30.190 29.762 -0.077 0.000 1.606 37 H HN 0.402 nan 8.280 nan 0.000 0.558 38 T N -2.122 112.311 114.554 -0.202 0.000 2.906 38 T HA 0.218 4.568 4.350 -0.000 0.000 0.295 38 T C 1.333 175.860 174.700 -0.288 0.000 1.075 38 T CA -0.367 61.527 62.100 -0.343 0.000 1.005 38 T CB 2.349 70.635 68.868 -0.970 0.000 1.136 38 T HN 0.060 nan 8.240 nan 0.000 0.498 39 T N -1.970 112.478 114.554 -0.177 0.000 3.051 39 T HA 0.044 4.394 4.350 -0.000 0.000 0.255 39 T C 1.680 176.375 174.700 -0.008 0.000 1.085 39 T CA 0.198 62.257 62.100 -0.070 0.000 1.109 39 T CB -0.369 68.513 68.868 0.022 0.000 0.921 39 T HN 0.848 nan 8.240 nan 0.000 0.488 40 W N -0.251 121.065 121.300 0.027 0.000 2.518 40 W HA 0.178 4.838 4.660 0.000 0.000 0.273 40 W C 1.584 178.150 176.519 0.079 0.000 1.247 40 W CA -0.431 56.935 57.345 0.035 0.000 1.288 40 W CB -0.919 28.541 29.460 -0.001 0.000 1.107 40 W HN 0.066 nan 8.180 nan 0.000 0.586 41 F N 3.739 123.436 119.950 -0.421 0.000 2.084 41 F HA 0.061 4.588 4.527 0.000 0.000 0.296 41 F C -0.612 174.893 175.800 -0.492 0.000 1.111 41 F CA -0.036 57.683 58.000 -0.469 0.000 1.224 41 F CB -2.061 36.412 39.000 -0.879 0.000 0.991 41 F HN -0.258 nan 8.300 nan 0.000 0.471 42 P HA -0.140 nan 4.420 nan 0.000 0.216 42 P C 1.547 178.851 177.300 0.008 0.000 1.150 42 P CA 2.443 65.395 63.100 -0.247 0.000 0.837 42 P CB -0.314 31.284 31.700 -0.169 0.000 0.786 43 A N -1.664 121.205 122.820 0.081 0.000 2.014 43 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 43 A C 2.208 179.931 177.584 0.232 0.000 1.163 43 A CA 1.059 53.185 52.037 0.150 0.000 0.652 43 A CB -1.771 17.325 19.000 0.160 0.000 0.808 43 A HN 0.127 nan 8.150 nan 0.000 0.449 44 Y N -0.441 119.949 120.300 0.149 0.000 2.128 44 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 44 Y C 2.003 178.091 175.900 0.313 0.000 1.154 44 Y CA 1.640 59.862 58.100 0.204 0.000 1.149 44 Y CB -0.457 38.140 38.460 0.228 0.000 0.976 44 Y HN 0.469 nan 8.280 nan 0.000 0.505 45 W N 0.365 121.654 121.300 -0.019 0.000 2.418 45 W HA -0.098 4.562 4.660 -0.000 0.000 0.292 45 W C 2.543 179.011 176.519 -0.085 0.000 1.213 45 W CA 1.288 58.545 57.345 -0.146 0.000 1.283 45 W CB -1.408 28.008 29.460 -0.074 0.000 1.119 45 W HN 0.224 nan 8.180 nan 0.000 0.542 46 Q N 0.465 120.388 119.800 0.204 0.000 2.135 46 Q HA 0.042 4.382 4.340 -0.000 0.000 0.204 46 Q C 1.702 177.753 176.000 0.084 0.000 0.981 46 Q CA 2.206 58.081 55.803 0.121 0.000 0.856 46 Q CB -0.630 28.169 28.738 0.101 0.000 0.902 46 Q HN 0.209 nan 8.270 nan 0.000 0.425 47 G N -1.825 107.029 108.800 0.090 0.000 2.564 47 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.273 47 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.273 47 G C 0.986 175.926 174.900 0.068 0.000 1.242 47 G CA 0.656 45.799 45.100 0.071 0.000 0.951 47 G HN 1.399 nan 8.290 nan 0.000 0.564 48 G N -2.595 106.236 108.800 0.052 0.000 2.284 48 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.261 48 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.261 48 G C 1.381 176.308 174.900 0.044 0.000 0.997 48 G CA 1.664 46.789 45.100 0.043 0.000 0.621 48 G HN 2.277 nan 8.290 nan 0.000 0.534 49 V N 3.551 123.499 119.914 0.056 0.000 2.149 49 V HA 0.314 4.434 4.120 -0.000 0.000 0.245 49 V C 1.671 177.792 176.094 0.045 0.000 1.349 49 V CA 0.595 62.926 62.300 0.052 0.000 1.289 49 V CB -0.378 31.485 31.823 0.065 0.000 1.401 49 V HN 0.434 nan 8.190 nan 0.000 0.501 50 K N 3.846 124.268 120.400 0.036 0.000 1.997 50 K HA 0.110 4.430 4.320 -0.000 0.000 0.219 50 K C 0.236 176.852 176.600 0.027 0.000 1.023 50 K CA 0.670 56.975 56.287 0.030 0.000 1.003 50 K CB 0.007 32.522 32.500 0.025 0.000 0.842 50 K HN 0.355 nan 8.250 nan 0.000 0.445 51 K N 0.430 120.843 120.400 0.022 0.000 3.394 51 K HA 0.355 4.675 4.320 -0.000 0.000 0.166 51 K C -1.334 175.275 176.600 0.015 0.000 1.063 51 K CA -0.058 56.240 56.287 0.018 0.000 0.764 51 K CB 1.600 34.111 32.500 0.017 0.000 0.870 51 K HN 0.375 nan 8.250 nan 0.000 0.556 52 A N 0.307 123.136 122.820 0.016 0.000 2.356 52 A HA 0.903 5.223 4.320 -0.000 0.000 0.323 52 A C -0.312 177.279 177.584 0.012 0.000 1.119 52 A CA -0.456 51.590 52.037 0.013 0.000 0.790 52 A CB 1.307 20.316 19.000 0.015 0.000 1.273 52 A HN 0.364 nan 8.150 nan 0.000 0.452 53 A N 0.000 122.826 122.820 0.010 0.000 2.254 53 A HA 0.000 4.320 4.320 -0.000 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