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 2qbk_1_1 DATA FIRST_RESID 3 DATA SEQUENCE GIREKIKLVS SAGTGHFYTT TKNKRTKPEK LELKKFDPVV RQHVIYKEAK 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.903 174.900 0.004 0.000 0.946 3 G CA 0.000 45.102 45.100 0.004 0.000 0.502 4 I N -1.302 119.271 120.570 0.005 0.000 3.419 4 I HA -0.231 3.939 4.170 0.000 0.000 0.221 4 I C 0.228 176.349 176.117 0.006 0.000 0.504 4 I CA 1.729 63.032 61.300 0.005 0.000 1.341 4 I CB -0.738 37.265 38.000 0.004 0.000 1.099 4 I HN 0.231 nan 8.210 nan 0.000 0.328 5 R N 2.303 122.807 120.500 0.006 0.000 3.585 5 R HA 0.372 4.712 4.340 0.000 0.000 0.324 5 R C 0.023 176.329 176.300 0.009 0.000 1.372 5 R CA -0.427 55.678 56.100 0.007 0.000 1.291 5 R CB -0.026 30.277 30.300 0.006 0.000 1.470 5 R HN 0.559 nan 8.270 nan 0.000 0.633 6 E N 1.507 121.713 120.200 0.010 0.000 2.492 6 E HA -0.085 4.265 4.350 0.000 0.000 0.266 6 E C 0.638 177.248 176.600 0.016 0.000 1.047 6 E CA 0.613 57.020 56.400 0.013 0.000 0.968 6 E CB 0.672 30.379 29.700 0.013 0.000 0.960 6 E HN -0.054 nan 8.360 nan 0.000 0.452 7 K N 1.186 121.598 120.400 0.020 0.000 2.284 7 K HA 0.361 4.681 4.320 0.000 0.000 0.243 7 K C 0.195 176.815 176.600 0.034 0.000 1.075 7 K CA -0.272 56.031 56.287 0.026 0.000 0.868 7 K CB 0.451 32.969 32.500 0.031 0.000 1.157 7 K HN 0.340 nan 8.250 nan 0.000 0.512 8 I N 0.616 121.215 120.570 0.048 0.000 2.721 8 I HA 0.015 4.185 4.170 0.000 0.000 0.292 8 I C -1.548 174.627 176.117 0.097 0.000 1.674 8 I CA -0.789 60.547 61.300 0.060 0.000 0.993 8 I CB 1.978 40.008 38.000 0.049 0.000 1.448 8 I HN 0.594 nan 8.210 nan 0.000 0.500 9 K N 5.689 126.163 120.400 0.123 0.000 2.221 9 K HA 0.595 4.915 4.320 0.000 0.000 0.258 9 K C -1.584 175.143 176.600 0.211 0.000 0.944 9 K CA -0.677 55.741 56.287 0.218 0.000 0.823 9 K CB 2.240 34.880 32.500 0.234 0.000 1.113 9 K HN 0.325 nan 8.250 nan 0.000 0.431 10 L N 3.296 124.684 121.223 0.276 0.000 2.321 10 L HA 0.212 4.552 4.340 0.000 0.000 0.272 10 L C -0.331 176.826 176.870 0.478 0.000 1.050 10 L CA -0.690 54.329 54.840 0.299 0.000 0.893 10 L CB 1.088 43.279 42.059 0.220 0.000 1.272 10 L HN 0.419 nan 8.230 nan 0.000 0.435 11 V N 0.707 120.838 119.914 0.363 0.000 2.963 11 V HA 0.186 4.306 4.120 0.000 0.000 0.306 11 V C 0.928 177.237 176.094 0.359 0.000 1.077 11 V CA -0.425 62.070 62.300 0.324 0.000 1.124 11 V CB 1.293 33.188 31.823 0.120 0.000 0.987 11 V HN 0.761 nan 8.190 nan 0.000 0.487 12 S N 1.569 117.382 115.700 0.189 0.000 2.475 12 S HA 0.178 4.648 4.470 0.000 0.000 0.281 12 S C 1.445 175.936 174.600 -0.182 0.000 1.198 12 S CA -0.105 57.942 58.200 -0.255 0.000 1.063 12 S CB 1.032 64.142 63.200 -0.149 0.000 0.972 12 S HN 1.105 nan 8.310 nan 0.000 0.486 13 S N 4.859 120.410 115.700 -0.247 0.000 2.402 13 S HA -0.052 4.418 4.470 0.000 0.000 0.233 13 S C 1.021 175.557 174.600 -0.107 0.000 1.030 13 S CA 0.683 58.806 58.200 -0.129 0.000 1.003 13 S CB -0.882 62.247 63.200 -0.118 0.000 0.813 13 S HN 1.130 nan 8.310 nan 0.000 0.477 14 A N 1.183 123.916 122.820 -0.145 0.000 2.445 14 A HA 0.572 4.892 4.320 0.000 0.000 0.242 14 A C 1.654 179.201 177.584 -0.062 0.000 1.075 14 A CA 0.026 52.004 52.037 -0.098 0.000 0.777 14 A CB -0.422 18.507 19.000 -0.119 0.000 1.013 14 A HN 0.503 nan 8.150 nan 0.000 0.493 15 G N 0.861 109.635 108.800 -0.043 0.000 2.532 15 G HA2 -0.119 3.841 3.960 0.000 0.000 0.222 15 G HA3 -0.119 3.841 3.960 0.000 0.000 0.222 15 G C 1.034 175.924 174.900 -0.017 0.000 1.102 15 G CA 1.413 46.496 45.100 -0.027 0.000 0.742 15 G HN 1.051 nan 8.290 nan 0.000 0.577 16 T N 0.094 114.637 114.554 -0.017 0.000 2.946 16 T HA 0.327 4.677 4.350 0.000 0.000 0.312 16 T C 1.535 176.263 174.700 0.047 0.000 1.066 16 T CA 0.485 62.590 62.100 0.010 0.000 1.138 16 T CB 1.017 69.885 68.868 0.000 0.000 1.014 16 T HN 0.132 nan 8.240 nan 0.000 0.544 17 G N 3.200 112.037 108.800 0.062 0.000 3.210 17 G HA2 0.058 4.018 3.960 0.000 0.000 0.220 17 G HA3 0.058 4.018 3.960 0.000 0.000 0.220 17 G C 0.560 175.569 174.900 0.181 0.000 1.200 17 G CA -0.169 44.972 45.100 0.069 0.000 0.834 17 G HN 0.930 nan 8.290 nan 0.000 0.524 18 H N 0.470 119.619 119.070 0.130 0.000 2.607 18 H HA 0.490 5.046 4.556 0.000 0.000 0.367 18 H C -0.560 175.009 175.328 0.400 0.000 1.181 18 H CA 0.150 56.316 56.048 0.197 0.000 1.402 18 H CB 0.885 30.668 29.762 0.034 0.000 1.474 18 H HN 0.127 nan 8.280 nan 0.000 0.596 19 F N 1.367 120.903 119.950 -0.689 0.000 2.770 19 F HA 0.378 4.905 4.527 0.000 0.000 0.313 19 F C -2.358 173.073 175.800 -0.616 0.000 1.154 19 F CA -1.313 56.514 58.000 -0.288 0.000 0.923 19 F CB 0.265 39.209 39.000 -0.092 0.000 1.301 19 F HN 0.319 nan 8.300 nan 0.000 0.449 20 Y N -0.180 119.941 120.300 -0.299 0.000 2.618 20 Y HA 0.749 5.299 4.550 0.000 0.000 0.326 20 Y C 0.207 175.982 175.900 -0.207 0.000 1.168 20 Y CA -0.613 57.261 58.100 -0.377 0.000 1.269 20 Y CB 1.916 40.165 38.460 -0.352 0.000 1.388 20 Y HN 0.866 nan 8.280 nan 0.000 0.528 21 T N 0.236 114.815 114.554 0.041 0.000 3.071 21 T HA 0.548 4.898 4.350 0.000 0.000 0.311 21 T C -1.184 173.534 174.700 0.031 0.000 1.042 21 T CA -0.308 61.814 62.100 0.038 0.000 1.028 21 T CB 0.978 69.838 68.868 -0.013 0.000 1.068 21 T HN 0.798 nan 8.240 nan 0.000 0.451 22 T N 1.930 116.505 114.554 0.035 0.000 2.749 22 T HA 0.700 5.050 4.350 0.000 0.000 0.310 22 T C -0.559 174.154 174.700 0.021 0.000 1.496 22 T CA -0.038 62.071 62.100 0.015 0.000 1.006 22 T CB 1.409 70.275 68.868 -0.004 0.000 1.457 22 T HN 0.960 nan 8.240 nan 0.000 0.497 23 T N 0.562 115.124 114.554 0.013 0.000 2.927 23 T HA 0.805 5.155 4.350 0.000 0.000 0.281 23 T C -0.435 174.272 174.700 0.012 0.000 0.998 23 T CA -0.724 61.385 62.100 0.014 0.000 1.019 23 T CB 1.620 70.494 68.868 0.010 0.000 1.061 23 T HN 0.785 nan 8.240 nan 0.000 0.518 24 K N -0.094 120.314 120.400 0.013 0.000 2.555 24 K HA 0.348 4.668 4.320 0.000 0.000 0.279 24 K C -1.301 175.305 176.600 0.011 0.000 0.986 24 K CA -0.817 55.477 56.287 0.012 0.000 0.880 24 K CB 1.781 34.291 32.500 0.017 0.000 1.474 24 K HN 0.596 nan 8.250 nan 0.000 0.433 25 N N 2.413 121.119 118.700 0.009 0.000 3.114 25 N HA 0.056 4.796 4.740 0.000 0.000 0.289 25 N C 0.232 175.747 175.510 0.008 0.000 1.519 25 N CA 0.048 53.102 53.050 0.008 0.000 1.026 25 N CB 0.775 39.266 38.487 0.006 0.000 1.306 25 N HN 0.582 nan 8.380 nan 0.000 0.495 26 K N 1.144 121.549 120.400 0.010 0.000 2.242 26 K HA -0.121 4.199 4.320 0.000 0.000 0.206 26 K C 1.445 178.049 176.600 0.008 0.000 1.045 26 K CA 1.479 57.772 56.287 0.010 0.000 0.930 26 K CB 0.133 32.639 32.500 0.010 0.000 0.726 26 K HN 0.288 nan 8.250 nan 0.000 0.462 27 R N -0.703 119.801 120.500 0.007 0.000 2.170 27 R HA -0.099 4.241 4.340 0.000 0.000 0.242 27 R C 1.773 178.076 176.300 0.006 0.000 1.145 27 R CA 1.830 57.934 56.100 0.006 0.000 0.984 27 R CB -0.756 29.547 30.300 0.005 0.000 0.869 27 R HN 0.615 nan 8.270 nan 0.000 0.455 28 T N -3.231 111.327 114.554 0.006 0.000 3.087 28 T HA 0.211 4.561 4.350 0.000 0.000 0.283 28 T C 0.417 175.121 174.700 0.007 0.000 0.956 28 T CA -0.487 61.617 62.100 0.006 0.000 0.894 28 T CB 0.532 69.403 68.868 0.005 0.000 1.160 28 T HN -0.154 nan 8.240 nan 0.000 0.532 29 K N 1.963 122.368 120.400 0.008 0.000 3.084 29 K HA 0.339 4.659 4.320 0.000 0.000 0.172 29 K C -2.727 173.880 176.600 0.011 0.000 1.078 29 K CA -1.716 54.576 56.287 0.009 0.000 0.875 29 K CB 1.506 34.012 32.500 0.010 0.000 1.064 29 K HN 0.118 nan 8.250 nan 0.000 0.597 30 P HA -0.140 nan 4.420 nan 0.000 0.236 30 P C -0.141 177.166 177.300 0.012 0.000 1.172 30 P CA 0.901 64.008 63.100 0.010 0.000 0.759 30 P CB 0.191 31.896 31.700 0.008 0.000 0.843 31 E N 0.118 120.326 120.200 0.013 0.000 2.152 31 E HA 0.163 4.513 4.350 0.000 0.000 0.285 31 E C -0.309 176.303 176.600 0.020 0.000 1.043 31 E CA -0.781 55.628 56.400 0.015 0.000 0.839 31 E CB 0.657 30.366 29.700 0.015 0.000 1.069 31 E HN -0.104 nan 8.360 nan 0.000 0.399 32 K N 2.255 122.668 120.400 0.022 0.000 2.430 32 K HA 0.018 4.338 4.320 0.000 0.000 0.280 32 K C -0.100 176.520 176.600 0.034 0.000 1.063 32 K CA -0.219 56.085 56.287 0.028 0.000 1.071 32 K CB -0.107 32.410 32.500 0.029 0.000 0.899 32 K HN 0.484 nan 8.250 nan 0.000 0.473 33 L N 3.585 124.831 121.223 0.039 0.000 2.416 33 L HA 0.133 4.473 4.340 0.000 0.000 0.272 33 L C -0.448 176.458 176.870 0.061 0.000 1.161 33 L CA 0.812 55.677 54.840 0.043 0.000 0.845 33 L CB 0.230 42.312 42.059 0.038 0.000 1.119 33 L HN 0.705 nan 8.230 nan 0.000 0.464 34 E N 5.902 126.137 120.200 0.060 0.000 2.331 34 E HA 0.465 4.815 4.350 0.000 0.000 0.275 34 E C -0.201 176.443 176.600 0.073 0.000 0.895 34 E CA -0.438 56.010 56.400 0.080 0.000 0.753 34 E CB 1.943 31.681 29.700 0.064 0.000 1.216 34 E HN 0.731 nan 8.360 nan 0.000 0.434 35 L N -1.720 119.563 121.223 0.100 0.000 4.194 35 L HA 0.395 4.735 4.340 0.000 0.000 0.409 35 L C -0.806 176.132 176.870 0.114 0.000 1.084 35 L CA -0.702 54.185 54.840 0.079 0.000 1.510 35 L CB 0.091 42.171 42.059 0.036 0.000 1.780 35 L HN 0.462 nan 8.230 nan 0.000 0.634 36 K N 1.980 122.492 120.400 0.187 0.000 7.314 36 K HA -0.086 4.234 4.320 0.000 0.000 0.694 36 K C -0.971 175.783 176.600 0.256 0.000 2.568 36 K CA 1.212 57.642 56.287 0.237 0.000 1.889 36 K CB -0.446 32.153 32.500 0.166 0.000 2.060 36 K HN 0.489 nan 8.250 nan 0.000 0.284 37 K N 0.788 121.424 120.400 0.393 0.000 2.234 37 K HA 0.533 4.853 4.320 0.000 0.000 0.263 37 K C -1.226 175.378 176.600 0.007 0.000 1.006 37 K CA -1.074 55.283 56.287 0.116 0.000 0.854 37 K CB 0.641 33.022 32.500 -0.198 0.000 1.497 37 K HN 0.274 nan 8.250 nan 0.000 0.417 38 F N 2.350 122.103 119.950 -0.328 0.000 2.404 38 F HA 0.225 4.752 4.527 0.000 0.000 0.345 38 F C -0.371 175.464 175.800 0.058 0.000 1.110 38 F CA -0.725 57.078 58.000 -0.329 0.000 1.130 38 F CB 0.879 39.696 39.000 -0.305 0.000 1.129 38 F HN 0.262 nan 8.300 nan 0.000 0.500 39 D N 8.648 128.565 120.400 -0.804 0.000 2.485 39 D HA 0.257 4.897 4.640 0.000 0.000 0.229 39 D C -2.088 173.476 176.300 -1.227 0.000 1.101 39 D CA -1.977 51.521 54.000 -0.836 0.000 0.906 39 D CB 1.723 42.263 40.800 -0.434 0.000 1.019 39 D HN 0.268 nan 8.370 nan 0.000 0.516 40 P HA -0.201 nan 4.420 nan 0.000 0.218 40 P C 1.673 178.754 177.300 -0.365 0.000 1.152 40 P CA 0.743 63.462 63.100 -0.635 0.000 0.857 40 P CB 0.471 32.005 31.700 -0.277 0.000 0.787 41 V N -0.799 118.911 119.914 -0.340 0.000 2.261 41 V HA -0.178 3.942 4.120 0.000 0.000 0.246 41 V C 2.159 178.165 176.094 -0.147 0.000 1.047 41 V CA 2.005 64.209 62.300 -0.160 0.000 1.015 41 V CB -1.087 30.685 31.823 -0.086 0.000 0.642 41 V HN -0.024 nan 8.190 nan 0.000 0.446 42 V N -1.113 118.677 119.914 -0.207 0.000 3.649 42 V HA 0.181 4.301 4.120 0.000 0.000 0.275 42 V C 1.095 177.118 176.094 -0.119 0.000 1.281 42 V CA 0.033 62.252 62.300 -0.136 0.000 1.143 42 V CB -0.977 30.770 31.823 -0.127 0.000 0.892 42 V HN 0.562 nan 8.190 nan 0.000 0.441 43 R N 1.114 121.478 120.500 -0.226 0.000 3.225 43 R HA -0.185 4.155 4.340 0.000 0.000 0.245 43 R C -0.308 176.130 176.300 0.230 0.000 0.928 43 R CA 0.456 56.547 56.100 -0.015 0.000 0.632 43 R CB -1.016 29.388 30.300 0.173 0.000 1.038 43 R HN 0.466 nan 8.270 nan 0.000 0.461 44 Q N 0.037 119.875 119.800 0.064 0.000 2.364 44 Q HA 0.130 4.470 4.340 0.000 0.000 0.257 44 Q C -1.258 174.888 176.000 0.243 0.000 0.956 44 Q CA -0.713 55.247 55.803 0.262 0.000 0.924 44 Q CB 1.212 30.023 28.738 0.121 0.000 1.413 44 Q HN 0.285 nan 8.270 nan 0.000 0.418 45 H N 0.521 119.772 119.070 0.301 0.000 3.070 45 H HA 0.306 4.862 4.556 0.000 0.000 0.313 45 H C -0.030 175.368 175.328 0.115 0.000 0.997 45 H CA 0.736 56.936 56.048 0.253 0.000 1.438 45 H CB 0.533 30.425 29.762 0.216 0.000 1.455 45 H HN 0.230 nan 8.280 nan 0.000 0.575 46 V N 4.435 124.419 119.914 0.116 0.000 3.181 46 V HA 0.307 4.427 4.120 0.000 0.000 0.308 46 V C -0.772 175.301 176.094 -0.034 0.000 1.214 46 V CA -1.068 61.231 62.300 -0.001 0.000 1.053 46 V CB 1.977 33.724 31.823 -0.127 0.000 1.069 46 V HN 0.571 nan 8.190 nan 0.000 0.441 47 I N 3.103 123.641 120.570 -0.054 0.000 2.618 47 I HA 0.222 4.392 4.170 0.000 0.000 0.284 47 I C -0.868 175.181 176.117 -0.113 0.000 1.146 47 I CA 0.719 62.012 61.300 -0.012 0.000 1.425 47 I CB -0.122 37.879 38.000 0.002 0.000 1.383 47 I HN 0.387 nan 8.210 nan 0.000 0.562 48 Y N 5.804 126.150 120.300 0.077 0.000 2.328 48 Y HA 0.547 5.097 4.550 0.000 0.000 0.337 48 Y C 0.348 176.296 175.900 0.080 0.000 0.966 48 Y CA -0.536 57.627 58.100 0.105 0.000 1.136 48 Y CB 1.519 40.070 38.460 0.152 0.000 1.170 48 Y HN 0.486 nan 8.280 nan 0.000 0.470 49 K N 1.039 121.560 120.400 0.201 0.000 2.400 49 K HA 0.576 4.896 4.320 0.000 0.000 0.249 49 K C -1.055 175.628 176.600 0.138 0.000 1.069 49 K CA -0.733 55.634 56.287 0.132 0.000 0.965 49 K CB 0.834 33.377 32.500 0.072 0.000 1.365 49 K HN 0.484 nan 8.250 nan 0.000 0.539 50 E N -0.875 119.378 120.200 0.089 0.000 7.199 50 E HA -0.071 4.279 4.350 0.000 0.000 0.263 50 E C -2.081 174.567 176.600 0.080 0.000 1.009 50 E CA 1.222 57.667 56.400 0.074 0.000 1.473 50 E CB -1.175 28.569 29.700 0.074 0.000 0.927 50 E HN 0.749 nan 8.360 nan 0.000 0.276 51 A N 5.782 128.637 122.820 0.058 0.000 1.922 51 A HA 0.367 4.687 4.320 0.000 0.000 0.272 51 A C 0.287 177.893 177.584 0.036 0.000 1.356 51 A CA -0.117 51.951 52.037 0.052 0.000 1.041 51 A CB 0.106 19.140 19.000 0.057 0.000 1.197 51 A HN 0.523 nan 8.150 nan 0.000 0.533 52 K N 0.000 120.418 120.400 0.030 0.000 0.000 52 K HA 0.000 4.320 4.320 0.000 0.000 0.000 52 K CA 0.000 56.300 56.287 0.022 0.000 0.000 52 K CB 0.000 32.511 32.500 0.019 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000