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 1nkz_1_E 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 0.000 175.496 175.510 -0.024 0.000 1.280 2 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 2 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 3 Q N 0.559 120.339 119.800 -0.034 0.000 2.201 3 Q HA 0.397 4.734 4.340 -0.004 0.000 0.217 3 Q C 1.384 177.325 176.000 -0.098 0.000 0.860 3 Q CA 0.408 56.165 55.803 -0.076 0.000 0.984 3 Q CB 0.406 29.085 28.738 -0.099 0.000 1.095 3 Q HN 0.495 nan 8.270 nan 0.000 0.477 4 G N 1.122 109.901 108.800 -0.035 0.000 2.535 4 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.218 4 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.218 4 G C 1.244 176.146 174.900 0.005 0.000 1.122 4 G CA 0.225 45.332 45.100 0.012 0.000 0.769 4 G HN 0.232 nan 8.290 nan 0.000 0.549 5 K N -0.260 120.114 120.400 -0.044 0.000 2.458 5 K HA 0.190 4.507 4.320 -0.004 0.000 0.194 5 K C 1.776 178.302 176.600 -0.123 0.000 1.024 5 K CA -0.388 55.874 56.287 -0.041 0.000 1.108 5 K CB 0.195 32.679 32.500 -0.027 0.000 0.846 5 K HN 0.288 nan 8.250 nan 0.000 0.518 6 I N 0.211 120.602 120.570 -0.299 0.000 2.264 6 I HA -0.218 3.950 4.170 -0.004 0.000 0.248 6 I C 1.074 176.922 176.117 -0.448 0.000 1.111 6 I CA 1.585 62.589 61.300 -0.494 0.000 1.382 6 I CB -0.047 37.480 38.000 -0.788 0.000 1.060 6 I HN 0.226 nan 8.210 nan 0.000 0.418 7 W N 0.197 121.499 121.300 0.003 0.000 3.180 7 W HA 0.053 4.710 4.660 -0.005 0.000 0.254 7 W C 2.371 178.891 176.519 0.003 0.000 1.318 7 W CA 0.614 57.961 57.345 0.003 0.000 1.608 7 W CB -0.883 28.579 29.460 0.004 0.000 1.124 7 W HN 0.224 nan 8.180 nan 0.000 0.694 8 T N -2.837 111.789 114.554 0.119 0.000 3.085 8 T HA -0.092 4.255 4.350 -0.004 0.000 0.263 8 T C 1.457 176.185 174.700 0.047 0.000 1.127 8 T CA 1.331 63.476 62.100 0.075 0.000 1.103 8 T CB -0.543 68.348 68.868 0.039 0.000 0.921 8 T HN 0.122 nan 8.240 nan 0.000 0.510 9 V N -2.122 117.805 119.914 0.023 0.000 3.250 9 V HA 0.506 4.623 4.120 -0.004 0.000 0.240 9 V C 0.633 176.743 176.094 0.026 0.000 1.275 9 V CA -0.462 61.842 62.300 0.006 0.000 1.206 9 V CB 0.051 31.853 31.823 -0.034 0.000 0.976 9 V HN 0.230 nan 8.190 nan 0.000 0.467 10 V N 3.388 123.321 119.914 0.032 0.000 2.407 10 V HA 0.432 4.549 4.120 -0.004 0.000 0.278 10 V C 0.033 176.286 176.094 0.265 0.000 1.037 10 V CA -0.336 62.027 62.300 0.106 0.000 0.900 10 V CB 0.986 32.828 31.823 0.031 0.000 0.983 10 V HN 0.549 nan 8.190 nan 0.000 0.459 11 N N 7.882 126.699 118.700 0.196 0.000 2.427 11 N HA 0.135 4.872 4.740 -0.004 0.000 0.269 11 N C -1.229 174.404 175.510 0.205 0.000 1.235 11 N CA -1.759 51.394 53.050 0.172 0.000 0.934 11 N CB 1.365 39.909 38.487 0.094 0.000 1.121 11 N HN 0.312 nan 8.380 nan 0.000 0.480 12 P HA -0.109 nan 4.420 nan 0.000 0.222 12 P C 0.746 177.969 177.300 -0.128 0.000 1.147 12 P CA 0.848 63.854 63.100 -0.157 0.000 0.790 12 P CB 0.078 31.486 31.700 -0.487 0.000 0.780 13 A N -0.231 122.558 122.820 -0.051 0.000 2.024 13 A HA -0.146 4.171 4.320 -0.004 0.000 0.220 13 A C 2.077 179.657 177.584 -0.007 0.000 1.164 13 A CA 1.410 53.425 52.037 -0.037 0.000 0.643 13 A CB -0.995 17.995 19.000 -0.016 0.000 0.806 13 A HN 0.084 nan 8.150 nan 0.000 0.451 14 I N -1.300 119.288 120.570 0.031 0.000 2.810 14 I HA 0.039 4.206 4.170 -0.004 0.000 0.262 14 I C 2.607 178.771 176.117 0.079 0.000 1.131 14 I CA 1.183 62.513 61.300 0.050 0.000 1.453 14 I CB -1.911 36.128 38.000 0.064 0.000 1.161 14 I HN 0.282 nan 8.210 nan 0.000 0.444 15 G N 1.542 110.431 108.800 0.149 0.000 2.402 15 G HA2 -0.133 3.824 3.960 -0.004 0.000 0.216 15 G HA3 -0.133 3.824 3.960 -0.004 0.000 0.216 15 G C 1.795 176.811 174.900 0.193 0.000 1.162 15 G CA 0.430 45.694 45.100 0.272 0.000 0.777 15 G HN 0.271 nan 8.290 nan 0.000 0.539 16 I N 1.366 121.941 120.570 0.009 0.000 2.202 16 I HA -0.077 4.090 4.170 -0.004 0.000 0.242 16 I C -0.197 175.920 176.117 0.001 0.000 1.091 16 I CA 0.895 62.164 61.300 -0.051 0.000 1.368 16 I CB -0.895 36.975 38.000 -0.216 0.000 1.058 16 I HN 0.139 nan 8.210 nan 0.000 0.410 17 P HA -0.137 nan 4.420 nan 0.000 0.217 17 P C 1.484 178.804 177.300 0.033 0.000 1.150 17 P CA 1.623 64.729 63.100 0.011 0.000 0.832 17 P CB -0.022 31.681 31.700 0.005 0.000 0.787 18 A N -0.459 122.392 122.820 0.051 0.000 1.902 18 A HA -0.182 4.135 4.320 -0.004 0.000 0.217 18 A C 2.141 179.764 177.584 0.065 0.000 1.181 18 A CA 1.512 53.584 52.037 0.058 0.000 0.623 18 A CB -1.668 17.375 19.000 0.071 0.000 0.818 18 A HN 0.165 nan 8.150 nan 0.000 0.443 19 L N -0.138 121.138 121.223 0.088 0.000 2.012 19 L HA -0.131 4.207 4.340 -0.004 0.000 0.210 19 L C 2.310 179.218 176.870 0.064 0.000 1.073 19 L CA 1.817 56.711 54.840 0.090 0.000 0.748 19 L CB -0.520 41.619 42.059 0.133 0.000 0.891 19 L HN 0.410 nan 8.230 nan 0.000 0.431 20 L N -0.869 120.384 121.223 0.050 0.000 2.056 20 L HA -0.097 4.241 4.340 -0.004 0.000 0.207 20 L C 2.532 179.423 176.870 0.036 0.000 1.078 20 L CA 1.240 56.102 54.840 0.038 0.000 0.749 20 L CB -1.406 40.667 42.059 0.023 0.000 0.901 20 L HN 0.463 nan 8.230 nan 0.000 0.433 21 G N -0.955 107.866 108.800 0.034 0.000 2.402 21 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.216 21 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.216 21 G C 1.737 176.659 174.900 0.037 0.000 1.162 21 G CA 0.867 45.986 45.100 0.032 0.000 0.777 21 G HN 0.328 nan 8.290 nan 0.000 0.539 22 S N 0.082 115.807 115.700 0.041 0.000 2.356 22 S HA -0.115 4.353 4.470 -0.004 0.000 0.223 22 S C 2.530 177.157 174.600 0.045 0.000 1.032 22 S CA 1.168 59.394 58.200 0.042 0.000 1.005 22 S CB -0.326 62.900 63.200 0.043 0.000 0.867 22 S HN 0.179 nan 8.310 nan 0.000 0.449 23 V N 1.875 121.818 119.914 0.048 0.000 2.332 23 V HA -0.220 3.898 4.120 -0.004 0.000 0.248 23 V C 2.514 178.641 176.094 0.056 0.000 1.055 23 V CA 2.211 64.542 62.300 0.051 0.000 1.038 23 V CB -1.385 30.468 31.823 0.050 0.000 0.651 23 V HN 0.521 nan 8.190 nan 0.000 0.450 24 T N -0.251 114.334 114.554 0.051 0.000 2.777 24 T HA -0.137 4.211 4.350 -0.004 0.000 0.266 24 T C 1.954 176.688 174.700 0.058 0.000 1.040 24 T CA 1.511 63.642 62.100 0.052 0.000 1.141 24 T CB -0.189 68.702 68.868 0.039 0.000 0.868 24 T HN 0.282 nan 8.240 nan 0.000 0.444 25 V N 1.481 121.426 119.914 0.051 0.000 2.343 25 V HA -0.148 3.969 4.120 -0.004 0.000 0.247 25 V C 2.377 178.510 176.094 0.065 0.000 1.051 25 V CA 1.460 63.791 62.300 0.052 0.000 1.036 25 V CB -0.619 31.229 31.823 0.042 0.000 0.654 25 V HN 0.487 nan 8.190 nan 0.000 0.451 26 I N 0.448 121.055 120.570 0.063 0.000 2.208 26 I HA -0.272 3.895 4.170 -0.004 0.000 0.245 26 I C 2.666 178.840 176.117 0.096 0.000 1.097 26 I CA 1.595 62.935 61.300 0.067 0.000 1.363 26 I CB -0.619 37.413 38.000 0.054 0.000 1.051 26 I HN 0.298 nan 8.210 nan 0.000 0.413 27 A N 0.935 123.826 122.820 0.117 0.000 1.902 27 A HA -0.176 4.141 4.320 -0.004 0.000 0.217 27 A C 2.299 180.061 177.584 0.296 0.000 1.181 27 A CA 1.534 53.690 52.037 0.198 0.000 0.623 27 A CB -0.815 18.294 19.000 0.182 0.000 0.818 27 A HN 0.385 nan 8.150 nan 0.000 0.443 28 I N -0.386 120.288 120.570 0.175 0.000 2.179 28 I HA -0.267 3.900 4.170 -0.004 0.000 0.242 28 I C 2.386 178.607 176.117 0.174 0.000 1.088 28 I CA 1.162 62.552 61.300 0.150 0.000 1.357 28 I CB -0.313 37.735 38.000 0.081 0.000 1.051 28 I HN 0.297 nan 8.210 nan 0.000 0.409 29 L N -0.234 121.067 121.223 0.130 0.000 2.046 29 L HA -0.200 4.138 4.340 -0.004 0.000 0.208 29 L C 2.575 179.514 176.870 0.115 0.000 1.077 29 L CA 1.020 55.923 54.840 0.106 0.000 0.747 29 L CB -0.632 41.471 42.059 0.073 0.000 0.896 29 L HN 0.091 nan 8.230 nan 0.000 0.432 30 V N -0.705 119.278 119.914 0.116 0.000 2.343 30 V HA -0.317 3.801 4.120 -0.004 0.000 0.247 30 V C 2.345 178.494 176.094 0.092 0.000 1.051 30 V CA 1.921 64.263 62.300 0.070 0.000 1.036 30 V CB -0.803 31.032 31.823 0.019 0.000 0.654 30 V HN 0.428 nan 8.190 nan 0.000 0.451 31 H N -0.190 118.959 119.070 0.132 0.000 2.290 31 H HA -0.116 4.437 4.556 -0.005 0.000 0.298 31 H C 2.171 177.618 175.328 0.199 0.000 1.087 31 H CA 2.013 58.199 56.048 0.229 0.000 1.291 31 H CB -0.328 29.596 29.762 0.270 0.000 1.369 31 H HN 0.266 nan 8.280 nan 0.000 0.492 32 L N -0.373 120.997 121.223 0.244 0.000 2.093 32 L HA -0.140 4.198 4.340 -0.004 0.000 0.208 32 L C 2.696 179.618 176.870 0.087 0.000 1.085 32 L CA 0.794 55.707 54.840 0.122 0.000 0.755 32 L CB -0.473 41.645 42.059 0.098 0.000 0.904 32 L HN 0.345 nan 8.230 nan 0.000 0.435 33 A N 0.458 123.347 122.820 0.115 0.000 1.898 33 A HA -0.158 4.159 4.320 -0.004 0.000 0.216 33 A C 2.209 179.886 177.584 0.156 0.000 1.181 33 A CA 1.434 53.561 52.037 0.149 0.000 0.620 33 A CB -0.599 18.452 19.000 0.085 0.000 0.819 33 A HN 0.333 nan 8.150 nan 0.000 0.442 34 I N -0.809 119.817 120.570 0.093 0.000 2.226 34 I HA -0.228 3.940 4.170 -0.004 0.000 0.245 34 I C 2.403 178.512 176.117 -0.014 0.000 1.100 34 I CA 1.136 62.459 61.300 0.038 0.000 1.374 34 I CB -0.286 37.720 38.000 0.010 0.000 1.057 34 I HN 0.375 nan 8.210 nan 0.000 0.413 35 L N 0.213 121.428 121.223 -0.013 0.000 2.079 35 L HA -0.207 4.130 4.340 -0.004 0.000 0.210 35 L C 2.390 179.074 176.870 -0.310 0.000 1.081 35 L CA 1.902 56.501 54.840 -0.402 0.000 0.752 35 L CB -0.456 41.217 42.059 -0.643 0.000 0.896 35 L HN 0.064 nan 8.230 nan 0.000 0.433 36 S N -1.908 113.674 115.700 -0.196 0.000 2.496 36 S HA 0.037 4.504 4.470 -0.004 0.000 0.224 36 S C 1.093 175.406 174.600 -0.479 0.000 0.996 36 S CA 0.336 58.362 58.200 -0.290 0.000 0.927 36 S CB -0.272 62.784 63.200 -0.239 0.000 0.774 36 S HN 0.568 nan 8.310 nan 0.000 0.524 37 H N 0.909 119.897 119.070 -0.137 0.000 2.767 37 H HA 0.246 4.801 4.556 -0.002 0.000 0.260 37 H C 0.234 175.464 175.328 -0.163 0.000 1.172 37 H CA 0.204 56.182 56.048 -0.117 0.000 1.048 37 H CB 0.462 30.177 29.762 -0.078 0.000 1.697 37 H HN 0.393 nan 8.280 nan 0.000 0.606 38 T N -2.229 112.199 114.554 -0.209 0.000 2.906 38 T HA 0.203 4.550 4.350 -0.004 0.000 0.295 38 T C 1.397 175.926 174.700 -0.286 0.000 1.075 38 T CA -0.343 61.554 62.100 -0.339 0.000 1.005 38 T CB 2.332 70.655 68.868 -0.909 0.000 1.136 38 T HN 0.062 nan 8.240 nan 0.000 0.498 39 T N -1.886 112.567 114.554 -0.168 0.000 3.014 39 T HA -0.008 4.339 4.350 -0.004 0.000 0.263 39 T C 1.677 176.372 174.700 -0.009 0.000 1.078 39 T CA 0.435 62.495 62.100 -0.066 0.000 1.135 39 T CB -0.449 68.437 68.868 0.029 0.000 0.895 39 T HN 0.853 nan 8.240 nan 0.000 0.480 40 W N -0.311 121.011 121.300 0.037 0.000 2.518 40 W HA 0.171 4.831 4.660 -0.000 0.000 0.273 40 W C 1.575 178.154 176.519 0.099 0.000 1.247 40 W CA -0.442 56.932 57.345 0.048 0.000 1.288 40 W CB -0.822 28.647 29.460 0.014 0.000 1.107 40 W HN 0.082 nan 8.180 nan 0.000 0.586 41 F N 3.857 123.545 119.950 -0.436 0.000 2.098 41 F HA 0.089 4.614 4.527 -0.002 0.000 0.294 41 F C -0.601 174.942 175.800 -0.429 0.000 1.107 41 F CA -0.160 57.572 58.000 -0.446 0.000 1.234 41 F CB -2.057 36.457 39.000 -0.810 0.000 1.002 41 F HN -0.274 nan 8.300 nan 0.000 0.472 42 P HA -0.145 nan 4.420 nan 0.000 0.216 42 P C 1.611 178.922 177.300 0.018 0.000 1.150 42 P CA 2.446 65.399 63.100 -0.246 0.000 0.837 42 P CB -0.379 31.214 31.700 -0.180 0.000 0.786 43 A N -1.372 121.503 122.820 0.093 0.000 1.972 43 A HA -0.240 4.077 4.320 -0.004 0.000 0.219 43 A C 2.252 179.993 177.584 0.261 0.000 1.169 43 A CA 1.355 53.492 52.037 0.167 0.000 0.635 43 A CB -1.869 17.235 19.000 0.174 0.000 0.810 43 A HN 0.140 nan 8.150 nan 0.000 0.446 44 Y N -0.536 119.873 120.300 0.183 0.000 2.128 44 Y HA -0.246 4.301 4.550 -0.006 0.000 0.284 44 Y C 2.042 178.152 175.900 0.351 0.000 1.154 44 Y CA 1.709 59.956 58.100 0.245 0.000 1.149 44 Y CB -0.476 38.152 38.460 0.280 0.000 0.976 44 Y HN 0.472 nan 8.280 nan 0.000 0.505 45 W N 0.293 121.622 121.300 0.048 0.000 2.418 45 W HA -0.108 4.548 4.660 -0.007 0.000 0.292 45 W C 2.584 179.061 176.519 -0.070 0.000 1.213 45 W CA 1.356 58.639 57.345 -0.103 0.000 1.283 45 W CB -1.438 27.997 29.460 -0.042 0.000 1.119 45 W HN 0.211 nan 8.180 nan 0.000 0.542 46 Q N 0.396 120.330 119.800 0.223 0.000 2.124 46 Q HA 0.056 4.393 4.340 -0.004 0.000 0.202 46 Q C 1.717 177.768 176.000 0.084 0.000 0.977 46 Q CA 2.124 58.002 55.803 0.125 0.000 0.850 46 Q CB -0.648 28.154 28.738 0.107 0.000 0.901 46 Q HN 0.208 nan 8.270 nan 0.000 0.429 47 G N -1.255 107.602 108.800 0.095 0.000 2.566 47 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.280 47 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.280 47 G C 0.878 175.816 174.900 0.064 0.000 1.225 47 G CA 0.558 45.700 45.100 0.070 0.000 0.966 47 G HN 1.424 nan 8.290 nan 0.000 0.560 48 G N -2.405 106.423 108.800 0.047 0.000 2.168 48 G HA2 0.150 4.107 3.960 -0.004 0.000 0.257 48 G HA3 0.150 4.107 3.960 -0.004 0.000 0.257 48 G C 1.155 176.082 174.900 0.045 0.000 0.997 48 G CA 1.731 46.855 45.100 0.040 0.000 0.708 48 G HN 2.453 nan 8.290 nan 0.000 0.520 49 V N -1.649 118.299 119.914 0.056 0.000 2.406 49 V HA 0.825 4.942 4.120 -0.004 0.000 0.272 49 V C 0.201 176.323 176.094 0.047 0.000 1.043 49 V CA -0.444 61.890 62.300 0.056 0.000 0.915 49 V CB 1.388 33.254 31.823 0.073 0.000 0.988 49 V HN 0.177 nan 8.190 nan 0.000 0.466 50 K N 5.402 125.825 120.400 0.037 0.000 3.413 50 K HA 0.308 4.626 4.320 -0.004 0.000 0.180 50 K C -0.289 176.326 176.600 0.025 0.000 1.038 50 K CA -0.536 55.770 56.287 0.031 0.000 0.864 50 K CB 0.490 33.006 32.500 0.027 0.000 0.739 50 K HN 0.903 nan 8.250 nan 0.000 0.477 51 K N 0.064 120.479 120.400 0.026 0.000 1.979 51 K HA -0.242 4.075 4.320 -0.004 0.000 0.715 51 K C -0.739 175.872 176.600 0.019 0.000 1.991 51 K CA 1.140 57.439 56.287 0.021 0.000 1.066 51 K CB -1.120 31.391 32.500 0.017 0.000 1.952 51 K HN 0.576 nan 8.250 nan 0.000 0.444 52 A N -1.208 121.622 122.820 0.016 0.000 2.415 52 A HA 0.561 4.878 4.320 -0.004 0.000 0.300 52 A C -1.726 175.865 177.584 0.012 0.000 0.932 52 A CA 0.703 52.749 52.037 0.014 0.000 0.550 52 A CB -0.701 18.308 19.000 0.016 0.000 1.480 52 A HN 1.950 nan 8.150 nan 0.000 0.524 53 A N 0.000 122.827 122.820 0.011 0.000 2.254 53 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 53 A CA 0.000 52.042 52.037 0.009 0.000 0.836 53 A CB 0.000 19.005 19.000 0.008 0.000 0.831 53 A HN 0.000 nan 8.150 nan 0.000 0.486