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 2wqg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSADYSSLTV VQLKDLLTKR NLSVGGLKNE WVQRLIKDDE ESKGESEVSP DATA SEQUENCE Q 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.104 45.100 0.006 0.000 0.502 2 S N -0.122 115.576 115.700 -0.003 0.000 2.458 2 S HA -0.034 4.419 4.470 -0.027 0.000 0.223 2 S C 0.425 174.987 174.600 -0.064 0.000 1.019 2 S CA 0.330 58.517 58.200 -0.022 0.000 0.937 2 S CB 0.304 63.502 63.200 -0.004 0.000 0.788 2 S HN 0.164 8.481 8.310 0.012 0.000 0.511 3 A N 1.670 124.458 122.820 -0.053 0.000 2.303 3 A HA 0.129 4.234 4.320 -0.358 0.000 0.317 3 A C -2.009 175.476 177.584 -0.165 0.000 1.149 3 A CA -0.240 51.686 52.037 -0.185 0.000 0.822 3 A CB 1.198 20.232 19.000 0.056 0.000 1.131 3 A HN -0.571 7.581 8.150 0.004 0.000 0.493 4 D N 0.394 120.596 120.400 -0.330 0.000 2.914 4 D HA 0.200 4.817 4.640 -0.038 0.000 0.349 4 D C 0.215 176.448 176.300 -0.112 0.000 1.540 4 D CA 0.732 54.647 54.000 -0.142 0.000 0.778 4 D CB 0.961 41.697 40.800 -0.107 0.000 1.213 4 D HN 0.312 8.288 8.370 -0.657 0.000 0.451 5 Y N -0.093 120.232 120.300 0.042 0.000 2.315 5 Y HA -0.406 4.177 4.550 0.054 0.000 0.288 5 Y C 0.678 176.616 175.900 0.063 0.000 1.154 5 Y CA 2.152 60.288 58.100 0.060 0.000 1.229 5 Y CB -0.887 37.624 38.460 0.084 0.000 0.980 5 Y HN 0.029 8.196 8.280 -0.188 0.000 0.540 6 S N -2.989 112.825 115.700 0.191 0.000 2.440 6 S HA -0.289 4.255 4.470 0.124 0.000 0.240 6 S C 1.429 176.077 174.600 0.080 0.000 1.014 6 S CA 2.575 60.845 58.200 0.117 0.000 0.980 6 S CB -0.526 62.721 63.200 0.079 0.000 0.775 6 S HN -0.231 8.150 8.310 0.188 0.041 0.499 7 S N 0.486 116.224 115.700 0.065 0.000 2.483 7 S HA 0.036 4.529 4.470 0.039 0.000 0.221 7 S C 0.605 175.238 174.600 0.056 0.000 1.030 7 S CA 0.850 59.076 58.200 0.042 0.000 0.925 7 S CB 0.661 63.870 63.200 0.015 0.000 0.795 7 S HN -0.153 8.032 8.310 0.060 0.161 0.511 8 L N 0.032 121.304 121.223 0.082 0.000 2.294 8 L HA -0.077 4.302 4.340 0.064 0.000 0.203 8 L C -0.307 176.631 176.870 0.113 0.000 1.150 8 L CA 1.860 56.760 54.840 0.100 0.000 0.847 8 L CB 0.578 42.734 42.059 0.161 0.000 1.231 8 L HN -1.026 7.132 8.230 0.092 0.127 0.568 9 T N -2.709 111.920 114.554 0.125 0.000 2.940 9 T HA 0.167 4.584 4.350 0.112 0.000 0.288 9 T C 0.930 175.745 174.700 0.192 0.000 1.033 9 T CA -1.986 60.190 62.100 0.126 0.000 1.033 9 T CB 1.411 70.333 68.868 0.091 0.000 1.079 9 T HN -0.155 8.161 8.240 0.125 0.000 0.496 10 V N 3.876 123.923 119.914 0.220 0.000 2.469 10 V HA -0.224 4.260 4.120 0.605 0.000 0.251 10 V C 1.189 177.482 176.094 0.332 0.000 1.064 10 V CA 2.863 65.410 62.300 0.412 0.000 1.066 10 V CB -0.847 31.172 31.823 0.327 0.000 0.667 10 V HN 0.561 8.847 8.190 0.160 0.000 0.461 11 V N -3.294 116.720 119.914 0.166 0.000 2.379 11 V HA -0.369 3.789 4.120 0.062 0.000 0.245 11 V C 1.562 177.668 176.094 0.019 0.000 1.044 11 V CA 3.781 66.125 62.300 0.074 0.000 1.036 11 V CB -0.548 31.310 31.823 0.057 0.000 0.664 11 V HN -0.367 7.888 8.190 0.148 0.024 0.453 12 Q N -0.053 119.779 119.800 0.053 0.000 2.123 12 Q HA -0.271 4.076 4.340 0.012 0.000 0.199 12 Q C 2.649 178.662 176.000 0.021 0.000 0.966 12 Q CA 2.676 58.502 55.803 0.040 0.000 0.845 12 Q CB -0.029 28.753 28.738 0.074 0.000 0.907 12 Q HN -0.593 7.729 8.270 0.086 0.000 0.439 13 L N -0.409 120.854 121.223 0.066 0.000 1.994 13 L HA -0.386 3.984 4.340 0.050 0.000 0.208 13 L C 1.543 178.198 176.870 -0.359 0.000 1.071 13 L CA 4.512 59.359 54.840 0.012 0.000 0.745 13 L CB -0.032 42.211 42.059 0.307 0.000 0.892 13 L HN 0.548 8.753 8.230 0.136 0.106 0.431 14 K N -3.244 116.764 120.400 -0.652 0.000 2.155 14 K HA -0.325 3.183 4.320 -1.353 0.000 0.203 14 K C 1.693 178.007 176.600 -0.477 0.000 1.052 14 K CA 3.031 58.711 56.287 -1.012 0.000 0.948 14 K CB -0.859 30.911 32.500 -1.217 0.000 0.728 14 K HN -0.354 7.647 8.250 -0.414 0.000 0.448 15 D N 1.111 121.349 120.400 -0.270 0.000 2.084 15 D HA -0.227 4.320 4.640 -0.156 0.000 0.196 15 D C 2.084 178.299 176.300 -0.142 0.000 0.985 15 D CA 3.248 57.153 54.000 -0.159 0.000 0.826 15 D CB 0.559 41.309 40.800 -0.083 0.000 0.978 15 D HN -0.418 7.719 8.370 -0.226 0.097 0.456 16 L N -1.889 119.260 121.223 -0.123 0.000 2.141 16 L HA -0.189 4.115 4.340 -0.060 0.000 0.209 16 L C 1.671 178.454 176.870 -0.146 0.000 1.094 16 L CA 2.877 57.664 54.840 -0.087 0.000 0.763 16 L CB -0.176 41.876 42.059 -0.011 0.000 0.908 16 L HN -0.130 8.032 8.230 -0.114 0.000 0.437 17 L N -0.787 120.285 121.223 -0.251 0.000 1.970 17 L HA -0.508 3.676 4.340 -0.260 0.000 0.212 17 L C 2.299 179.042 176.870 -0.211 0.000 1.071 17 L CA 3.361 58.024 54.840 -0.294 0.000 0.751 17 L CB -0.455 41.300 42.059 -0.506 0.000 0.889 17 L HN -0.098 7.846 8.230 -0.299 0.107 0.432 18 T N -2.718 111.709 114.554 -0.212 0.000 2.833 18 T HA -0.391 3.880 4.350 -0.132 0.000 0.269 18 T C 2.073 176.712 174.700 -0.100 0.000 1.054 18 T CA 3.309 65.323 62.100 -0.143 0.000 1.135 18 T CB -0.149 68.640 68.868 -0.132 0.000 0.869 18 T HN -0.263 7.820 8.240 -0.262 0.000 0.466 19 K N 0.408 120.749 120.400 -0.098 0.000 2.152 19 K HA -0.261 4.026 4.320 -0.055 0.000 0.206 19 K C 2.054 178.621 176.600 -0.055 0.000 1.048 19 K CA 2.460 58.709 56.287 -0.065 0.000 0.933 19 K CB 0.017 32.485 32.500 -0.053 0.000 0.721 19 K HN -0.562 7.498 8.250 -0.121 0.118 0.447 20 R N -4.695 115.765 120.500 -0.068 0.000 2.275 20 R HA 0.019 4.337 4.340 -0.037 0.000 0.199 20 R C 0.222 176.492 176.300 -0.050 0.000 0.989 20 R CA 0.591 56.659 56.100 -0.053 0.000 1.016 20 R CB 0.499 30.763 30.300 -0.060 0.000 0.918 20 R HN -0.414 7.665 8.270 -0.092 0.136 0.473 21 N N -6.501 112.163 118.700 -0.061 0.000 2.980 21 N HA -0.399 4.378 4.740 -0.053 -0.069 0.213 21 N C -0.022 175.456 175.510 -0.053 0.000 0.892 21 N CA 1.979 54.998 53.050 -0.051 0.000 1.025 21 N CB -1.527 36.939 38.487 -0.035 0.000 1.030 21 N HN -0.167 7.971 8.380 -0.075 0.197 0.585 22 L N -2.082 119.101 121.223 -0.066 0.000 1.925 22 L HA -0.146 4.170 4.340 -0.041 0.000 0.215 22 L C 0.450 177.282 176.870 -0.063 0.000 1.082 22 L CA 2.527 57.330 54.840 -0.061 0.000 0.764 22 L CB 0.671 42.685 42.059 -0.075 0.000 0.887 22 L HN -0.527 7.574 8.230 -0.077 0.083 0.432 23 S N -6.902 108.736 115.700 -0.104 0.000 2.580 23 S HA -0.026 4.376 4.470 -0.114 0.000 0.278 23 S C -1.394 173.095 174.600 -0.186 0.000 0.876 23 S CA -0.269 57.869 58.200 -0.104 0.000 1.160 23 S CB 1.486 64.667 63.200 -0.031 0.000 1.453 23 S HN -0.779 7.445 8.310 -0.143 0.000 0.447 24 V N -5.770 114.064 119.914 -0.134 0.000 3.382 24 V HA 0.274 4.087 4.120 -0.510 0.000 0.296 24 V C -0.872 175.465 176.094 0.404 0.000 1.529 24 V CA 0.626 62.827 62.300 -0.165 0.000 1.048 24 V CB 0.622 32.156 31.823 -0.482 0.000 0.878 24 V HN 0.148 8.301 8.190 -0.061 0.000 0.442 25 G N 0.801 109.731 108.800 0.218 0.000 3.090 25 G HA2 -0.072 4.012 3.960 0.207 0.000 0.259 25 G HA3 -0.072 3.959 3.960 0.118 0.000 0.259 25 G C -1.024 174.000 174.900 0.208 0.000 0.797 25 G CA 0.583 45.801 45.100 0.197 0.000 2.032 25 G HN 0.189 8.544 8.290 0.108 0.000 0.614 26 G N -0.494 108.496 108.800 0.316 0.000 2.916 26 G HA2 0.138 4.127 3.960 0.048 0.000 0.144 26 G HA3 0.138 4.436 3.960 0.154 -0.246 0.144 26 G C -2.296 172.484 174.900 -0.200 0.000 1.484 26 G CA 0.115 45.276 45.100 0.101 0.000 0.984 26 G HN 0.003 8.553 8.290 0.563 0.078 0.720 27 L N -1.972 118.792 121.223 -0.765 0.000 3.085 27 L HA 0.169 3.673 4.340 -1.393 0.000 0.242 27 L C -0.824 175.021 176.870 -1.707 0.000 0.985 27 L CA -0.166 53.937 54.840 -1.229 0.000 1.052 27 L CB 2.749 44.483 42.059 -0.541 0.000 1.495 27 L HN -0.678 7.049 8.230 -0.838 0.000 0.409 28 K N 2.367 122.014 120.400 -1.255 0.000 2.001 28 K HA -0.402 3.782 4.320 -0.226 0.000 0.214 28 K C 0.994 177.486 176.600 -0.180 0.000 1.050 28 K CA 4.562 60.551 56.287 -0.497 0.000 0.934 28 K CB -0.115 32.250 32.500 -0.225 0.000 0.718 28 K HN 0.451 8.058 8.250 -1.073 0.000 0.443 29 N N -3.303 115.286 118.700 -0.186 0.000 2.061 29 N HA -0.298 4.433 4.740 -0.015 0.000 0.193 29 N C 1.647 177.130 175.510 -0.045 0.000 1.030 29 N CA 3.223 56.228 53.050 -0.074 0.000 0.856 29 N CB -0.931 37.508 38.487 -0.080 0.000 1.023 29 N HN 0.264 8.497 8.380 -0.246 0.000 0.424 30 E N 0.879 121.012 120.200 -0.113 0.000 2.208 30 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 30 E C 2.104 178.772 176.600 0.113 0.000 0.988 30 E CA 2.702 59.085 56.400 -0.029 0.000 0.828 30 E CB -1.132 28.527 29.700 -0.067 0.000 0.763 30 E HN 0.262 8.482 8.360 -0.229 0.003 0.478 31 W N 0.224 121.491 121.300 -0.055 0.000 2.379 31 W HA -0.134 4.457 4.660 -0.115 0.000 0.307 31 W C 2.314 178.727 176.519 -0.177 0.000 1.200 31 W CA 1.262 58.541 57.345 -0.109 0.000 1.297 31 W CB -0.553 28.851 29.460 -0.094 0.000 1.140 31 W HN 0.628 8.510 8.180 -0.069 0.256 0.507 32 V N 0.045 120.046 119.914 0.144 0.000 2.407 32 V HA -0.528 3.570 4.120 -0.037 0.000 0.248 32 V C 1.999 178.146 176.094 0.089 0.000 1.055 32 V CA 4.047 66.417 62.300 0.117 0.000 1.049 32 V CB -0.441 31.524 31.823 0.237 0.000 0.662 32 V HN 0.625 8.925 8.190 0.185 0.000 0.455 33 Q N -0.756 119.088 119.800 0.073 0.000 2.016 33 Q HA -0.274 4.107 4.340 0.068 0.000 0.200 33 Q C 2.569 178.591 176.000 0.036 0.000 0.978 33 Q CA 3.218 59.055 55.803 0.056 0.000 0.833 33 Q CB -0.472 28.291 28.738 0.041 0.000 0.895 33 Q HN -0.300 7.921 8.270 0.076 0.094 0.427 34 R N -0.326 120.191 120.500 0.028 0.000 2.096 34 R HA -0.243 4.105 4.340 0.013 0.000 0.235 34 R C 2.696 178.968 176.300 -0.048 0.000 1.127 34 R CA 3.025 59.128 56.100 0.005 0.000 0.968 34 R CB -0.568 29.748 30.300 0.026 0.000 0.861 34 R HN 0.173 8.363 8.270 0.056 0.113 0.440 35 L N -0.270 120.867 121.223 -0.144 0.000 1.994 35 L HA -0.357 3.856 4.340 -0.212 0.000 0.208 35 L C 2.201 179.060 176.870 -0.018 0.000 1.071 35 L CA 3.095 57.774 54.840 -0.269 0.000 0.745 35 L CB -0.265 41.184 42.059 -1.016 0.000 0.892 35 L HN 0.242 8.274 8.230 -0.147 0.110 0.431 36 I N -1.571 119.056 120.570 0.094 0.000 2.248 36 I HA -0.600 3.725 4.170 0.259 0.000 0.248 36 I C 2.080 178.251 176.117 0.089 0.000 1.107 36 I CA 4.316 65.719 61.300 0.172 0.000 1.373 36 I CB -0.402 37.695 38.000 0.162 0.000 1.055 36 I HN 0.291 8.415 8.210 0.049 0.115 0.418 37 K N -0.839 119.591 120.400 0.050 0.000 2.155 37 K HA -0.339 4.003 4.320 0.037 0.000 0.203 37 K C 2.027 178.642 176.600 0.026 0.000 1.052 37 K CA 3.352 59.659 56.287 0.033 0.000 0.948 37 K CB -0.281 32.233 32.500 0.022 0.000 0.728 37 K HN -0.271 7.900 8.250 0.039 0.102 0.448 38 D N -0.652 119.758 120.400 0.017 0.000 2.097 38 D HA -0.206 4.437 4.640 0.005 0.000 0.197 38 D C 2.214 178.532 176.300 0.029 0.000 0.984 38 D CA 3.179 57.185 54.000 0.009 0.000 0.826 38 D CB 0.112 40.902 40.800 -0.017 0.000 0.973 38 D HN -0.220 7.920 8.370 0.008 0.234 0.460 39 D N -1.471 118.964 120.400 0.058 0.000 2.224 39 D HA -0.097 4.575 4.640 0.054 0.000 0.205 39 D C 2.290 178.619 176.300 0.049 0.000 0.965 39 D CA 2.641 56.681 54.000 0.067 0.000 0.852 39 D CB -0.007 40.859 40.800 0.111 0.000 0.947 39 D HN 0.050 8.465 8.370 0.074 0.000 0.494 40 E N -0.535 119.694 120.200 0.048 0.000 2.285 40 E HA -0.164 4.206 4.350 0.034 0.000 0.194 40 E C 2.423 179.039 176.600 0.025 0.000 0.997 40 E CA 2.261 58.682 56.400 0.036 0.000 0.845 40 E CB -0.114 29.608 29.700 0.037 0.000 0.782 40 E HN -0.284 7.997 8.360 0.055 0.112 0.491 41 E N -0.964 119.249 120.200 0.023 0.000 2.333 41 E HA -0.222 4.136 4.350 0.014 0.000 0.200 41 E C 1.035 177.643 176.600 0.014 0.000 1.010 41 E CA 2.483 58.893 56.400 0.016 0.000 0.841 41 E CB -0.451 29.257 29.700 0.012 0.000 0.757 41 E HN -0.429 7.796 8.360 0.026 0.150 0.508 42 S N -4.231 111.479 115.700 0.016 0.000 2.511 42 S HA 0.196 4.814 4.470 0.011 -0.141 0.214 42 S C -0.433 174.175 174.600 0.013 0.000 0.997 42 S CA 0.052 58.261 58.200 0.014 0.000 0.908 42 S CB 1.550 64.758 63.200 0.014 0.000 0.803 42 S HN -0.726 7.533 8.310 0.021 0.064 0.504 43 K N 0.820 121.230 120.400 0.016 0.000 3.020 43 K HA -0.331 3.999 4.320 0.017 0.000 0.266 43 K C 0.126 176.733 176.600 0.012 0.000 1.067 43 K CA 1.123 57.418 56.287 0.014 0.000 0.780 43 K CB -1.245 31.262 32.500 0.012 0.000 1.220 43 K HN 0.246 8.356 8.250 0.019 0.152 0.483 44 G N -4.366 104.442 108.800 0.013 0.000 2.221 44 G HA2 -0.396 3.571 3.960 0.011 0.000 0.265 44 G HA3 -0.396 3.570 3.960 0.010 0.000 0.265 44 G C -0.607 174.298 174.900 0.008 0.000 1.041 44 G CA 0.678 45.785 45.100 0.011 0.000 0.807 44 G HN 0.269 8.536 8.290 0.016 0.032 0.502 45 E N -0.454 119.751 120.200 0.008 0.000 3.701 45 E HA 0.326 4.679 4.350 0.006 0.000 0.206 45 E C -0.936 175.667 176.600 0.006 0.000 1.229 45 E CA 0.500 56.904 56.400 0.007 0.000 1.573 45 E CB 2.173 31.876 29.700 0.006 0.000 1.449 45 E HN 0.205 8.430 8.360 0.010 0.142 0.618 46 S N -1.904 113.800 115.700 0.007 0.000 2.556 46 S HA 0.177 4.651 4.470 0.006 0.000 0.280 46 S C -1.195 173.409 174.600 0.007 0.000 1.141 46 S CA -0.363 57.841 58.200 0.006 0.000 0.883 46 S CB 1.954 65.157 63.200 0.005 0.000 1.103 46 S HN -0.459 7.855 8.310 0.008 0.000 0.453 47 E N 2.748 122.952 120.200 0.006 0.000 2.435 47 E HA -0.049 4.305 4.350 0.008 0.000 0.256 47 E C -0.711 175.892 176.600 0.005 0.000 1.245 47 E CA 0.789 57.193 56.400 0.006 0.000 0.989 47 E CB 0.585 30.288 29.700 0.005 0.000 0.983 47 E HN 0.251 8.614 8.360 0.006 0.000 0.480 48 V N -2.580 117.337 119.914 0.004 0.000 3.164 48 V HA 0.388 4.510 4.120 0.003 0.000 0.313 48 V C -0.894 175.201 176.094 0.002 0.000 1.188 48 V CA -1.491 60.812 62.300 0.004 0.000 1.058 48 V CB 2.035 33.861 31.823 0.004 0.000 1.110 48 V HN 0.033 8.226 8.190 0.005 0.000 0.453 49 S N 0.857 116.558 115.700 0.002 0.000 2.532 49 S HA 0.393 4.864 4.470 0.000 0.000 0.301 49 S C -1.632 172.968 174.600 0.001 0.000 1.083 49 S CA -1.727 56.474 58.200 0.001 0.000 1.025 49 S CB 0.957 64.157 63.200 0.001 0.000 1.056 49 S HN 0.094 8.405 8.310 0.002 0.000 0.494 50 P HA 0.145 4.566 4.420 0.001 0.000 0.231 50 P C -1.376 175.925 177.300 0.001 0.000 1.756 50 P CA 0.058 63.158 63.100 0.001 0.000 0.990 50 P CB -1.029 30.671 31.700 -0.000 0.000 1.973 51 Q N 0.000 119.801 119.800 0.001 0.000 2.315 51 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 51 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 51 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 51 Q HN 0.000 8.199 8.270 0.001 0.072 0.481