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 2q2k_1_A DATA FIRST_RESID 4 DATA SEQUENCE KETKHLLKIK KEDYPQIFDF LENVPRGTKT AHIREALRRY IEEIG 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.605 176.600 0.008 0.000 0.988 4 K CA 0.000 56.291 56.287 0.006 0.000 0.838 4 K CB 0.000 32.504 32.500 0.006 0.000 1.064 5 E N -0.109 120.097 120.200 0.010 0.000 2.378 5 E HA 0.368 4.717 4.350 -0.001 0.000 0.283 5 E C -1.753 174.858 176.600 0.018 0.000 0.979 5 E CA -0.624 55.783 56.400 0.013 0.000 0.795 5 E CB 2.342 32.049 29.700 0.012 0.000 1.221 5 E HN 0.468 nan 8.360 nan 0.000 0.428 6 T N 3.211 117.779 114.554 0.022 0.000 2.797 6 T HA 0.460 4.810 4.350 -0.001 0.000 0.279 6 T C -0.908 173.819 174.700 0.045 0.000 0.991 6 T CA -0.983 61.136 62.100 0.032 0.000 0.979 6 T CB 0.739 69.623 68.868 0.027 0.000 0.943 6 T HN 0.108 nan 8.240 nan 0.000 0.444 7 K N 2.602 123.036 120.400 0.056 0.000 2.221 7 K HA 0.548 4.867 4.320 -0.001 0.000 0.258 7 K C -0.964 175.705 176.600 0.115 0.000 0.944 7 K CA -0.857 55.467 56.287 0.061 0.000 0.823 7 K CB 2.104 34.623 32.500 0.031 0.000 1.113 7 K HN 0.834 nan 8.250 nan 0.000 0.431 8 H N 1.525 120.594 119.070 -0.003 0.000 3.128 8 H HA 0.319 4.874 4.556 -0.001 0.000 0.336 8 H C -1.451 173.873 175.328 -0.008 0.000 1.026 8 H CA -0.717 55.329 56.048 -0.004 0.000 1.376 8 H CB 0.827 30.586 29.762 -0.005 0.000 1.882 8 H HN 0.601 nan 8.280 nan 0.000 0.479 9 L N 4.991 125.995 121.223 -0.364 0.000 2.295 9 L HA 0.666 5.006 4.340 -0.001 0.000 0.285 9 L C -1.214 175.478 176.870 -0.296 0.000 1.035 9 L CA -1.009 53.706 54.840 -0.209 0.000 0.806 9 L CB 1.129 43.107 42.059 -0.135 0.000 1.214 9 L HN 0.544 nan 8.230 nan 0.000 0.426 10 L N 1.646 122.819 121.223 -0.083 0.000 2.322 10 L HA 0.747 5.087 4.340 -0.001 0.000 0.269 10 L C -0.701 176.156 176.870 -0.022 0.000 1.012 10 L CA -0.905 53.920 54.840 -0.026 0.000 0.815 10 L CB 1.540 43.652 42.059 0.088 0.000 1.295 10 L HN 0.629 nan 8.230 nan 0.000 0.438 11 K N 2.174 122.572 120.400 -0.003 0.000 2.471 11 K HA 0.645 4.964 4.320 -0.001 0.000 0.252 11 K C -1.647 174.981 176.600 0.048 0.000 0.938 11 K CA -0.623 55.678 56.287 0.023 0.000 0.796 11 K CB 2.615 35.132 32.500 0.028 0.000 1.161 11 K HN 0.329 nan 8.250 nan 0.000 0.425 12 I N 2.362 122.982 120.570 0.084 0.000 2.406 12 I HA 0.246 4.416 4.170 -0.001 0.000 0.290 12 I C -0.236 176.064 176.117 0.305 0.000 0.999 12 I CA -0.603 60.780 61.300 0.139 0.000 1.124 12 I CB 1.619 39.675 38.000 0.092 0.000 1.289 12 I HN 0.381 nan 8.210 nan 0.000 0.441 13 K N 4.360 124.954 120.400 0.324 0.000 2.248 13 K HA 0.178 4.497 4.320 -0.001 0.000 0.281 13 K C 1.027 177.732 176.600 0.175 0.000 1.054 13 K CA -0.497 55.941 56.287 0.251 0.000 0.903 13 K CB 1.199 33.796 32.500 0.162 0.000 1.077 13 K HN 0.329 nan 8.250 nan 0.000 0.474 14 K N 2.875 123.220 120.400 -0.091 0.000 2.090 14 K HA -0.317 4.002 4.320 -0.001 0.000 0.218 14 K C 1.438 177.902 176.600 -0.226 0.000 1.055 14 K CA 2.364 58.297 56.287 -0.591 0.000 0.941 14 K CB -0.034 31.923 32.500 -0.906 0.000 0.722 14 K HN 0.686 nan 8.250 nan 0.000 0.458 15 E N -0.483 119.629 120.200 -0.147 0.000 2.047 15 E HA -0.165 4.185 4.350 -0.001 0.000 0.191 15 E C 1.576 178.108 176.600 -0.112 0.000 0.987 15 E CA 1.633 57.966 56.400 -0.112 0.000 0.799 15 E CB -0.049 29.594 29.700 -0.094 0.000 0.752 15 E HN 0.398 nan 8.360 nan 0.000 0.449 16 D N -0.714 119.613 120.400 -0.122 0.000 2.117 16 D HA -0.132 4.507 4.640 -0.001 0.000 0.198 16 D C -0.048 175.935 176.300 -0.529 0.000 0.982 16 D CA 1.142 54.921 54.000 -0.369 0.000 0.828 16 D CB 0.161 40.691 40.800 -0.451 0.000 0.967 16 D HN 0.289 nan 8.370 nan 0.000 0.464 17 Y N -0.223 120.093 120.300 0.026 0.000 2.592 17 Y HA 0.220 4.769 4.550 -0.001 0.000 0.354 17 Y C -1.776 174.168 175.900 0.075 0.000 1.063 17 Y CA -1.980 56.146 58.100 0.043 0.000 1.205 17 Y CB 1.320 39.812 38.460 0.053 0.000 1.106 17 Y HN -0.141 nan 8.280 nan 0.000 0.649 18 P HA -0.270 nan 4.420 nan 0.000 0.212 18 P C 0.963 178.385 177.300 0.203 0.000 1.178 18 P CA 2.056 65.226 63.100 0.117 0.000 0.915 18 P CB 0.461 32.183 31.700 0.036 0.000 0.788 19 Q N -0.111 119.778 119.800 0.149 0.000 2.118 19 Q HA -0.189 4.151 4.340 -0.001 0.000 0.211 19 Q C 2.564 178.664 176.000 0.167 0.000 0.998 19 Q CA 1.481 57.363 55.803 0.132 0.000 0.872 19 Q CB -1.256 27.522 28.738 0.066 0.000 0.925 19 Q HN 0.366 nan 8.270 nan 0.000 0.414 20 I N 0.275 120.944 120.570 0.164 0.000 2.113 20 I HA -0.271 3.898 4.170 -0.001 0.000 0.238 20 I C 2.414 178.671 176.117 0.233 0.000 1.070 20 I CA 1.363 62.754 61.300 0.151 0.000 1.332 20 I CB -0.463 37.578 38.000 0.069 0.000 1.044 20 I HN 0.055 nan 8.210 nan 0.000 0.402 21 F N 2.245 122.260 119.950 0.110 0.000 2.041 21 F HA -0.443 4.084 4.527 -0.000 0.000 0.296 21 F C 2.539 178.391 175.800 0.087 0.000 1.147 21 F CA 2.544 60.597 58.000 0.088 0.000 1.214 21 F CB -0.617 38.433 39.000 0.083 0.000 0.947 21 F HN 0.227 nan 8.300 nan 0.000 0.511 22 D N -0.387 120.307 120.400 0.489 0.000 2.191 22 D HA -0.302 4.337 4.640 -0.001 0.000 0.195 22 D C 2.134 178.522 176.300 0.146 0.000 1.003 22 D CA 1.763 55.955 54.000 0.320 0.000 0.867 22 D CB -0.562 40.403 40.800 0.275 0.000 0.926 22 D HN 0.362 nan 8.370 nan 0.000 0.450 23 F N 1.227 121.170 119.950 -0.012 0.000 2.000 23 F HA -0.185 4.342 4.527 -0.001 0.000 0.295 23 F C 2.301 178.022 175.800 -0.131 0.000 1.159 23 F CA 0.949 58.902 58.000 -0.078 0.000 1.171 23 F CB -0.812 38.134 39.000 -0.089 0.000 0.971 23 F HN -0.102 nan 8.300 nan 0.000 0.479 24 L N 0.588 121.664 121.223 -0.245 0.000 2.137 24 L HA -0.248 4.092 4.340 -0.001 0.000 0.213 24 L C 2.266 178.921 176.870 -0.359 0.000 1.085 24 L CA 1.883 56.500 54.840 -0.370 0.000 0.760 24 L CB -1.912 40.033 42.059 -0.191 0.000 0.893 24 L HN 0.320 nan 8.230 nan 0.000 0.434 25 E N -0.192 119.797 120.200 -0.353 0.000 2.418 25 E HA -0.062 4.287 4.350 -0.001 0.000 0.197 25 E C 0.571 177.052 176.600 -0.200 0.000 1.026 25 E CA 0.407 56.617 56.400 -0.317 0.000 0.862 25 E CB 0.103 29.547 29.700 -0.427 0.000 0.799 25 E HN 0.416 nan 8.360 nan 0.000 0.518 26 N N -0.212 118.356 118.700 -0.221 0.000 2.588 26 N HA 0.112 4.852 4.740 -0.001 0.000 0.298 26 N C -1.336 174.047 175.510 -0.212 0.000 1.718 26 N CA -0.044 52.910 53.050 -0.159 0.000 0.888 26 N CB 1.516 39.958 38.487 -0.075 0.000 1.389 26 N HN -0.123 nan 8.380 nan 0.000 0.491 27 V N 1.677 121.418 119.914 -0.288 0.000 2.713 27 V HA 0.444 4.564 4.120 -0.001 0.000 0.307 27 V C -1.835 174.193 176.094 -0.109 0.000 1.052 27 V CA -1.587 60.550 62.300 -0.271 0.000 0.967 27 V CB 1.849 33.407 31.823 -0.442 0.000 1.019 27 V HN 0.078 nan 8.190 nan 0.000 0.459 28 P HA 0.115 nan 4.420 nan 0.000 0.268 28 P C -0.385 176.897 177.300 -0.031 0.000 1.208 28 P CA -0.357 62.730 63.100 -0.021 0.000 0.777 28 P CB 0.271 31.972 31.700 0.002 0.000 0.875 29 R N 2.003 122.484 120.500 -0.032 0.000 2.486 29 R HA 0.169 4.509 4.340 -0.001 0.000 0.303 29 R C 1.376 177.658 176.300 -0.031 0.000 0.958 29 R CA 1.283 57.363 56.100 -0.033 0.000 1.077 29 R CB -1.370 28.914 30.300 -0.027 0.000 0.921 29 R HN 0.914 nan 8.270 nan 0.000 0.406 30 G N 2.617 111.397 108.800 -0.033 0.000 2.137 30 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.237 30 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.237 30 G C 0.513 175.389 174.900 -0.039 0.000 1.002 30 G CA 0.584 45.665 45.100 -0.032 0.000 0.702 30 G HN 0.580 nan 8.290 nan 0.000 0.515 31 T N -0.925 113.608 114.554 -0.035 0.000 2.975 31 T HA 0.210 4.560 4.350 -0.001 0.000 0.257 31 T C 2.102 176.812 174.700 0.016 0.000 1.003 31 T CA 0.769 62.837 62.100 -0.053 0.000 0.932 31 T CB 0.339 69.177 68.868 -0.050 0.000 1.087 31 T HN 0.391 nan 8.240 nan 0.000 0.512 32 K N 1.561 121.972 120.400 0.017 0.000 2.001 32 K HA -0.119 4.201 4.320 -0.001 0.000 0.214 32 K C 2.382 179.008 176.600 0.043 0.000 1.050 32 K CA 1.856 58.157 56.287 0.023 0.000 0.934 32 K CB -0.438 32.043 32.500 -0.032 0.000 0.718 32 K HN 0.156 nan 8.250 nan 0.000 0.443 33 T N 1.022 115.584 114.554 0.013 0.000 2.684 33 T HA -0.196 4.154 4.350 -0.001 0.000 0.267 33 T C 1.937 176.649 174.700 0.019 0.000 1.036 33 T CA 1.460 63.570 62.100 0.016 0.000 1.148 33 T CB -0.377 68.493 68.868 0.003 0.000 0.863 33 T HN 0.382 nan 8.240 nan 0.000 0.436 34 A N 1.147 123.958 122.820 -0.015 0.000 1.859 34 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 34 A C 1.914 179.486 177.584 -0.020 0.000 1.198 34 A CA 2.267 54.274 52.037 -0.051 0.000 0.629 34 A CB -1.203 17.719 19.000 -0.130 0.000 0.830 34 A HN 0.666 nan 8.150 nan 0.000 0.446 35 H N -0.462 118.628 119.070 0.034 0.000 2.265 35 H HA -0.132 4.424 4.556 -0.000 0.000 0.295 35 H C 2.033 177.417 175.328 0.094 0.000 1.084 35 H CA 2.103 58.204 56.048 0.088 0.000 1.261 35 H CB -0.221 29.618 29.762 0.128 0.000 1.360 35 H HN 0.469 nan 8.280 nan 0.000 0.487 36 I N 0.143 120.843 120.570 0.217 0.000 2.163 36 I HA -0.318 3.851 4.170 -0.001 0.000 0.243 36 I C 2.674 178.840 176.117 0.081 0.000 1.085 36 I CA 1.369 62.745 61.300 0.126 0.000 1.347 36 I CB -0.364 37.683 38.000 0.079 0.000 1.044 36 I HN 0.230 nan 8.210 nan 0.000 0.408 37 R N 0.922 121.461 120.500 0.066 0.000 2.091 37 R HA -0.265 4.075 4.340 -0.001 0.000 0.238 37 R C 2.261 178.590 176.300 0.050 0.000 1.136 37 R CA 2.058 58.184 56.100 0.043 0.000 0.959 37 R CB -0.125 30.190 30.300 0.025 0.000 0.856 37 R HN 0.262 nan 8.270 nan 0.000 0.437 38 E N 0.389 120.627 120.200 0.064 0.000 2.028 38 E HA -0.119 4.231 4.350 -0.001 0.000 0.191 38 E C 1.729 178.375 176.600 0.078 0.000 0.988 38 E CA 1.796 58.236 56.400 0.067 0.000 0.799 38 E CB -0.371 29.380 29.700 0.084 0.000 0.755 38 E HN 0.393 nan 8.360 nan 0.000 0.447 39 A N 0.722 123.597 122.820 0.091 0.000 1.903 39 A HA -0.212 4.107 4.320 -0.001 0.000 0.219 39 A C 2.414 180.042 177.584 0.072 0.000 1.191 39 A CA 1.913 53.986 52.037 0.062 0.000 0.638 39 A CB -0.956 18.063 19.000 0.031 0.000 0.823 39 A HN 0.360 nan 8.150 nan 0.000 0.451 40 L N -1.310 119.952 121.223 0.065 0.000 2.005 40 L HA -0.182 4.157 4.340 -0.001 0.000 0.207 40 L C 2.728 179.677 176.870 0.131 0.000 1.072 40 L CA 1.750 56.652 54.840 0.105 0.000 0.744 40 L CB -0.559 41.536 42.059 0.060 0.000 0.895 40 L HN 0.552 nan 8.230 nan 0.000 0.433 41 R N 0.628 121.176 120.500 0.080 0.000 2.136 41 R HA -0.251 4.088 4.340 -0.001 0.000 0.242 41 R C 2.421 178.758 176.300 0.062 0.000 1.131 41 R CA 2.104 58.239 56.100 0.059 0.000 0.937 41 R CB -0.258 30.067 30.300 0.042 0.000 0.863 41 R HN 0.241 nan 8.270 nan 0.000 0.435 42 R N -1.056 119.488 120.500 0.074 0.000 2.066 42 R HA -0.183 4.157 4.340 -0.001 0.000 0.232 42 R C 2.387 178.742 176.300 0.092 0.000 1.131 42 R CA 1.770 57.910 56.100 0.067 0.000 0.955 42 R CB -0.806 29.534 30.300 0.067 0.000 0.851 42 R HN 0.385 nan 8.270 nan 0.000 0.432 43 Y N 1.960 122.255 120.300 -0.008 0.000 2.014 43 Y HA -0.338 4.212 4.550 -0.001 0.000 0.270 43 Y C 2.173 178.066 175.900 -0.012 0.000 1.145 43 Y CA 1.819 59.912 58.100 -0.013 0.000 1.106 43 Y CB -0.380 38.070 38.460 -0.017 0.000 0.968 43 Y HN -0.082 nan 8.280 nan 0.000 0.484 44 I N 0.693 121.264 120.570 0.002 0.000 2.421 44 I HA -0.505 3.664 4.170 -0.001 0.000 0.218 44 I C 2.603 178.634 176.117 -0.143 0.000 0.949 44 I CA 2.458 63.695 61.300 -0.104 0.000 1.269 44 I CB -0.836 37.166 38.000 0.004 0.000 0.974 44 I HN 0.518 nan 8.210 nan 0.000 0.373 45 E N 0.959 121.118 120.200 -0.069 0.000 2.219 45 E HA -0.280 4.070 4.350 -0.001 0.000 0.198 45 E C 1.801 178.349 176.600 -0.086 0.000 0.998 45 E CA 1.641 58.002 56.400 -0.065 0.000 0.818 45 E CB -0.486 29.194 29.700 -0.033 0.000 0.741 45 E HN 0.571 nan 8.360 nan 0.000 0.477 46 E N 0.370 120.508 120.200 -0.104 0.000 2.160 46 E HA -0.180 4.169 4.350 -0.001 0.000 0.195 46 E C 1.645 178.158 176.600 -0.145 0.000 0.991 46 E CA 1.069 57.408 56.400 -0.103 0.000 0.810 46 E CB 0.009 29.655 29.700 -0.090 0.000 0.742 46 E HN 0.402 nan 8.360 nan 0.000 0.466 47 I N 0.243 120.676 120.570 -0.228 0.000 3.062 47 I HA 0.014 4.183 4.170 -0.001 0.000 0.217 47 I C 1.691 177.730 176.117 -0.130 0.000 1.045 47 I CA 0.756 61.924 61.300 -0.220 0.000 1.415 47 I CB -1.595 36.210 38.000 -0.324 0.000 1.269 47 I HN -0.038 nan 8.210 nan 0.000 0.414 48 G N 0.000 108.730 108.800 -0.117 0.000 5.446 48 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 48 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 48 G CA 0.000 45.056 45.100 -0.074 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925