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 2qbi_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 -1.198 119.375 120.570 0.005 0.000 3.419 4 I HA -0.233 3.937 4.170 -0.000 0.000 0.221 4 I C 0.194 176.315 176.117 0.006 0.000 0.504 4 I CA 1.710 63.014 61.300 0.005 0.000 1.341 4 I CB -0.718 37.285 38.000 0.004 0.000 1.099 4 I HN 0.225 nan 8.210 nan 0.000 0.328 5 R N 2.240 122.743 120.500 0.006 0.000 3.760 5 R HA 0.375 4.715 4.340 -0.000 0.000 0.310 5 R C 0.007 176.312 176.300 0.009 0.000 1.414 5 R CA -0.449 55.656 56.100 0.007 0.000 1.410 5 R CB 0.016 30.319 30.300 0.006 0.000 1.459 5 R HN 0.553 nan 8.270 nan 0.000 0.663 6 E N 1.530 121.736 120.200 0.010 0.000 2.508 6 E HA -0.081 4.269 4.350 -0.000 0.000 0.266 6 E C 0.638 177.248 176.600 0.017 0.000 1.010 6 E CA 0.596 57.004 56.400 0.013 0.000 0.955 6 E CB 0.674 30.382 29.700 0.013 0.000 0.946 6 E HN -0.057 nan 8.360 nan 0.000 0.454 7 K N 1.212 121.624 120.400 0.020 0.000 2.284 7 K HA 0.354 4.674 4.320 -0.000 0.000 0.243 7 K C 0.203 176.823 176.600 0.034 0.000 1.075 7 K CA -0.259 56.044 56.287 0.027 0.000 0.868 7 K CB 0.437 32.956 32.500 0.031 0.000 1.157 7 K HN 0.343 nan 8.250 nan 0.000 0.512 8 I N 0.614 121.213 120.570 0.048 0.000 2.721 8 I HA 0.012 4.182 4.170 -0.000 0.000 0.292 8 I C -1.543 174.633 176.117 0.097 0.000 1.674 8 I CA -0.795 60.542 61.300 0.061 0.000 0.993 8 I CB 1.958 39.988 38.000 0.050 0.000 1.448 8 I HN 0.594 nan 8.210 nan 0.000 0.500 9 K N 5.712 126.186 120.400 0.124 0.000 2.182 9 K HA 0.600 4.920 4.320 -0.000 0.000 0.262 9 K C -1.554 175.174 176.600 0.212 0.000 0.957 9 K CA -0.676 55.743 56.287 0.219 0.000 0.842 9 K CB 2.218 34.861 32.500 0.238 0.000 1.099 9 K HN 0.327 nan 8.250 nan 0.000 0.438 10 L N 3.269 124.659 121.223 0.278 0.000 2.321 10 L HA 0.211 4.551 4.340 -0.000 0.000 0.272 10 L C -0.327 176.834 176.870 0.484 0.000 1.050 10 L CA -0.691 54.330 54.840 0.302 0.000 0.893 10 L CB 1.078 43.270 42.059 0.222 0.000 1.272 10 L HN 0.418 nan 8.230 nan 0.000 0.435 11 V N 0.661 120.793 119.914 0.364 0.000 2.963 11 V HA 0.168 4.288 4.120 -0.000 0.000 0.306 11 V C 0.939 177.245 176.094 0.353 0.000 1.077 11 V CA -0.394 62.099 62.300 0.323 0.000 1.124 11 V CB 1.274 33.169 31.823 0.120 0.000 0.987 11 V HN 0.760 nan 8.190 nan 0.000 0.487 12 S N 1.527 117.336 115.700 0.181 0.000 2.475 12 S HA 0.182 4.652 4.470 -0.000 0.000 0.281 12 S C 1.444 175.932 174.600 -0.187 0.000 1.198 12 S CA -0.101 57.941 58.200 -0.263 0.000 1.063 12 S CB 1.056 64.165 63.200 -0.152 0.000 0.972 12 S HN 1.113 nan 8.310 nan 0.000 0.486 13 S N 4.896 120.445 115.700 -0.253 0.000 2.387 13 S HA -0.053 4.417 4.470 -0.000 0.000 0.230 13 S C 1.024 175.558 174.600 -0.109 0.000 1.035 13 S CA 0.696 58.817 58.200 -0.132 0.000 1.014 13 S CB -0.901 62.227 63.200 -0.120 0.000 0.836 13 S HN 1.143 nan 8.310 nan 0.000 0.466 14 A N 1.178 123.911 122.820 -0.146 0.000 2.483 14 A HA 0.565 4.885 4.320 -0.000 0.000 0.238 14 A C 1.656 179.202 177.584 -0.063 0.000 1.070 14 A CA 0.042 52.020 52.037 -0.099 0.000 0.770 14 A CB -0.445 18.483 19.000 -0.120 0.000 1.008 14 A HN 0.524 nan 8.150 nan 0.000 0.497 15 G N 0.930 109.704 108.800 -0.044 0.000 2.517 15 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.222 15 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.222 15 G C 1.037 175.926 174.900 -0.018 0.000 1.109 15 G CA 1.418 46.502 45.100 -0.028 0.000 0.746 15 G HN 1.050 nan 8.290 nan 0.000 0.576 16 T N 0.091 114.634 114.554 -0.018 0.000 2.946 16 T HA 0.327 4.677 4.350 -0.000 0.000 0.312 16 T C 1.532 176.259 174.700 0.045 0.000 1.066 16 T CA 0.488 62.593 62.100 0.009 0.000 1.138 16 T CB 1.010 69.878 68.868 -0.000 0.000 1.014 16 T HN 0.134 nan 8.240 nan 0.000 0.544 17 G N 3.179 112.015 108.800 0.061 0.000 3.279 17 G HA2 0.060 4.020 3.960 -0.000 0.000 0.230 17 G HA3 0.060 4.020 3.960 -0.000 0.000 0.230 17 G C 0.554 175.562 174.900 0.179 0.000 1.230 17 G CA -0.169 44.972 45.100 0.067 0.000 0.891 17 G HN 0.929 nan 8.290 nan 0.000 0.518 18 H N 0.488 119.635 119.070 0.129 0.000 2.607 18 H HA 0.490 5.046 4.556 0.000 0.000 0.367 18 H C -0.582 174.987 175.328 0.402 0.000 1.181 18 H CA 0.121 56.288 56.048 0.199 0.000 1.402 18 H CB 0.880 30.664 29.762 0.036 0.000 1.474 18 H HN 0.124 nan 8.280 nan 0.000 0.596 19 F N 1.491 121.034 119.950 -0.679 0.000 2.770 19 F HA 0.383 4.910 4.527 -0.000 0.000 0.313 19 F C -2.339 173.099 175.800 -0.603 0.000 1.154 19 F CA -1.322 56.512 58.000 -0.276 0.000 0.923 19 F CB 0.272 39.220 39.000 -0.086 0.000 1.301 19 F HN 0.320 nan 8.300 nan 0.000 0.449 20 Y N -0.189 119.934 120.300 -0.294 0.000 2.618 20 Y HA 0.747 5.297 4.550 -0.000 0.000 0.326 20 Y C 0.215 175.988 175.900 -0.211 0.000 1.168 20 Y CA -0.600 57.274 58.100 -0.376 0.000 1.269 20 Y CB 1.914 40.162 38.460 -0.353 0.000 1.388 20 Y HN 0.869 nan 8.280 nan 0.000 0.528 21 T N 0.210 114.787 114.554 0.039 0.000 3.032 21 T HA 0.554 4.904 4.350 -0.000 0.000 0.312 21 T C -1.170 173.548 174.700 0.030 0.000 1.078 21 T CA -0.297 61.824 62.100 0.035 0.000 1.028 21 T CB 1.016 69.874 68.868 -0.018 0.000 1.091 21 T HN 0.801 nan 8.240 nan 0.000 0.457 22 T N 1.869 116.444 114.554 0.035 0.000 2.749 22 T HA 0.693 5.043 4.350 -0.000 0.000 0.310 22 T C -0.630 174.083 174.700 0.021 0.000 1.496 22 T CA -0.025 62.085 62.100 0.016 0.000 1.006 22 T CB 1.359 70.225 68.868 -0.003 0.000 1.457 22 T HN 0.971 nan 8.240 nan 0.000 0.497 23 T N 0.519 115.081 114.554 0.013 0.000 2.944 23 T HA 0.811 5.161 4.350 -0.000 0.000 0.284 23 T C -0.462 174.245 174.700 0.012 0.000 1.010 23 T CA -0.729 61.380 62.100 0.014 0.000 1.025 23 T CB 1.656 70.530 68.868 0.010 0.000 1.079 23 T HN 0.784 nan 8.240 nan 0.000 0.516 24 K N -0.050 120.358 120.400 0.014 0.000 2.555 24 K HA 0.348 4.668 4.320 -0.000 0.000 0.279 24 K C -1.314 175.292 176.600 0.011 0.000 0.986 24 K CA -0.815 55.479 56.287 0.012 0.000 0.880 24 K CB 1.788 34.298 32.500 0.017 0.000 1.474 24 K HN 0.599 nan 8.250 nan 0.000 0.433 25 N N 2.456 121.161 118.700 0.009 0.000 3.114 25 N HA 0.058 4.798 4.740 -0.000 0.000 0.289 25 N C 0.232 175.747 175.510 0.009 0.000 1.519 25 N CA 0.047 53.102 53.050 0.008 0.000 1.026 25 N CB 0.801 39.292 38.487 0.006 0.000 1.306 25 N HN 0.584 nan 8.380 nan 0.000 0.495 26 K N 1.196 121.602 120.400 0.010 0.000 2.242 26 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 26 K C 1.450 178.055 176.600 0.008 0.000 1.045 26 K CA 1.474 57.767 56.287 0.010 0.000 0.930 26 K CB 0.141 32.648 32.500 0.010 0.000 0.726 26 K HN 0.288 nan 8.250 nan 0.000 0.462 27 R N -0.673 119.831 120.500 0.007 0.000 2.170 27 R HA -0.102 4.238 4.340 -0.000 0.000 0.242 27 R C 1.777 178.080 176.300 0.006 0.000 1.145 27 R CA 1.835 57.939 56.100 0.006 0.000 0.984 27 R CB -0.773 29.530 30.300 0.005 0.000 0.869 27 R HN 0.616 nan 8.270 nan 0.000 0.455 28 T N -3.265 111.292 114.554 0.006 0.000 3.087 28 T HA 0.208 4.558 4.350 -0.000 0.000 0.283 28 T C 0.432 175.136 174.700 0.007 0.000 0.956 28 T CA -0.484 61.620 62.100 0.006 0.000 0.894 28 T CB 0.534 69.405 68.868 0.005 0.000 1.160 28 T HN -0.153 nan 8.240 nan 0.000 0.532 29 K N 1.995 122.400 120.400 0.008 0.000 3.084 29 K HA 0.341 4.661 4.320 -0.000 0.000 0.172 29 K C -2.712 173.895 176.600 0.011 0.000 1.078 29 K CA -1.745 54.547 56.287 0.009 0.000 0.875 29 K CB 1.506 34.011 32.500 0.010 0.000 1.064 29 K HN 0.121 nan 8.250 nan 0.000 0.597 30 P HA -0.141 nan 4.420 nan 0.000 0.236 30 P C -0.129 177.178 177.300 0.012 0.000 1.172 30 P CA 0.910 64.016 63.100 0.010 0.000 0.759 30 P CB 0.198 31.903 31.700 0.009 0.000 0.843 31 E N 0.143 120.351 120.200 0.013 0.000 2.194 31 E HA 0.160 4.510 4.350 -0.000 0.000 0.284 31 E C -0.309 176.303 176.600 0.020 0.000 1.035 31 E CA -0.750 55.659 56.400 0.015 0.000 0.836 31 E CB 0.661 30.370 29.700 0.015 0.000 1.070 31 E HN -0.101 nan 8.360 nan 0.000 0.401 32 K N 2.249 122.662 120.400 0.022 0.000 2.453 32 K HA 0.027 4.347 4.320 -0.000 0.000 0.280 32 K C -0.106 176.515 176.600 0.034 0.000 1.045 32 K CA -0.237 56.067 56.287 0.028 0.000 1.059 32 K CB -0.080 32.438 32.500 0.029 0.000 0.901 32 K HN 0.483 nan 8.250 nan 0.000 0.475 33 L N 3.542 124.788 121.223 0.039 0.000 2.416 33 L HA 0.134 4.474 4.340 -0.000 0.000 0.272 33 L C -0.464 176.443 176.870 0.061 0.000 1.161 33 L CA 0.823 55.689 54.840 0.043 0.000 0.845 33 L CB 0.235 42.317 42.059 0.039 0.000 1.119 33 L HN 0.704 nan 8.230 nan 0.000 0.464 34 E N 5.891 126.126 120.200 0.060 0.000 2.331 34 E HA 0.461 4.811 4.350 -0.000 0.000 0.275 34 E C -0.212 176.432 176.600 0.074 0.000 0.895 34 E CA -0.433 56.015 56.400 0.080 0.000 0.753 34 E CB 1.926 31.664 29.700 0.064 0.000 1.216 34 E HN 0.728 nan 8.360 nan 0.000 0.434 35 L N -1.698 119.585 121.223 0.100 0.000 4.194 35 L HA 0.395 4.735 4.340 -0.000 0.000 0.409 35 L C -0.805 176.133 176.870 0.114 0.000 1.084 35 L CA -0.706 54.182 54.840 0.079 0.000 1.510 35 L CB 0.077 42.157 42.059 0.036 0.000 1.780 35 L HN 0.461 nan 8.230 nan 0.000 0.634 36 K N 1.993 122.506 120.400 0.188 0.000 7.314 36 K HA -0.087 4.233 4.320 -0.000 0.000 0.694 36 K C -0.974 175.781 176.600 0.259 0.000 2.568 36 K CA 1.230 57.661 56.287 0.240 0.000 1.889 36 K CB -0.444 32.157 32.500 0.169 0.000 2.060 36 K HN 0.490 nan 8.250 nan 0.000 0.284 37 K N 0.789 121.426 120.400 0.395 0.000 2.308 37 K HA 0.525 4.845 4.320 -0.000 0.000 0.268 37 K C -1.221 175.375 176.600 -0.006 0.000 0.992 37 K CA -1.082 55.272 56.287 0.112 0.000 0.836 37 K CB 0.643 33.015 32.500 -0.214 0.000 1.507 37 K HN 0.275 nan 8.250 nan 0.000 0.394 38 F N 2.398 122.138 119.950 -0.351 0.000 2.404 38 F HA 0.214 4.741 4.527 -0.000 0.000 0.345 38 F C -0.323 175.505 175.800 0.046 0.000 1.110 38 F CA -0.697 57.094 58.000 -0.349 0.000 1.130 38 F CB 0.839 39.653 39.000 -0.309 0.000 1.129 38 F HN 0.265 nan 8.300 nan 0.000 0.500 39 D N 8.698 128.616 120.400 -0.804 0.000 2.485 39 D HA 0.253 4.893 4.640 -0.000 0.000 0.229 39 D C -2.080 173.485 176.300 -1.225 0.000 1.101 39 D CA -1.957 51.539 54.000 -0.839 0.000 0.906 39 D CB 1.702 42.239 40.800 -0.439 0.000 1.019 39 D HN 0.272 nan 8.370 nan 0.000 0.516 40 P HA -0.200 nan 4.420 nan 0.000 0.218 40 P C 1.675 178.756 177.300 -0.364 0.000 1.152 40 P CA 0.734 63.452 63.100 -0.638 0.000 0.857 40 P CB 0.474 32.010 31.700 -0.273 0.000 0.787 41 V N -0.785 118.927 119.914 -0.338 0.000 2.261 41 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 41 V C 2.163 178.169 176.094 -0.147 0.000 1.047 41 V CA 2.006 64.211 62.300 -0.159 0.000 1.015 41 V CB -1.079 30.693 31.823 -0.085 0.000 0.642 41 V HN -0.026 nan 8.190 nan 0.000 0.446 42 V N -1.109 118.681 119.914 -0.207 0.000 3.649 42 V HA 0.177 4.297 4.120 -0.000 0.000 0.275 42 V C 1.105 177.127 176.094 -0.120 0.000 1.281 42 V CA 0.049 62.267 62.300 -0.136 0.000 1.143 42 V CB -0.980 30.766 31.823 -0.128 0.000 0.892 42 V HN 0.563 nan 8.190 nan 0.000 0.441 43 R N 1.070 121.433 120.500 -0.228 0.000 3.225 43 R HA -0.184 4.156 4.340 -0.000 0.000 0.245 43 R C -0.304 176.125 176.300 0.214 0.000 0.928 43 R CA 0.456 56.541 56.100 -0.024 0.000 0.632 43 R CB -1.020 29.379 30.300 0.165 0.000 1.038 43 R HN 0.467 nan 8.270 nan 0.000 0.461 44 Q N 0.024 119.854 119.800 0.049 0.000 2.364 44 Q HA 0.131 4.471 4.340 -0.000 0.000 0.257 44 Q C -1.257 174.880 176.000 0.228 0.000 0.956 44 Q CA -0.711 55.240 55.803 0.247 0.000 0.924 44 Q CB 1.218 30.025 28.738 0.115 0.000 1.413 44 Q HN 0.282 nan 8.270 nan 0.000 0.418 45 H N 0.525 119.770 119.070 0.291 0.000 3.107 45 H HA 0.296 4.852 4.556 0.000 0.000 0.301 45 H C -0.046 175.350 175.328 0.113 0.000 0.981 45 H CA 0.755 56.952 56.048 0.248 0.000 1.443 45 H CB 0.517 30.408 29.762 0.215 0.000 1.479 45 H HN 0.224 nan 8.280 nan 0.000 0.564 46 V N 4.535 124.517 119.914 0.114 0.000 3.181 46 V HA 0.305 4.425 4.120 -0.000 0.000 0.308 46 V C -0.744 175.330 176.094 -0.034 0.000 1.214 46 V CA -1.077 61.222 62.300 -0.002 0.000 1.053 46 V CB 1.956 33.703 31.823 -0.126 0.000 1.069 46 V HN 0.575 nan 8.190 nan 0.000 0.441 47 I N 3.279 123.819 120.570 -0.050 0.000 2.618 47 I HA 0.202 4.372 4.170 -0.000 0.000 0.284 47 I C -0.847 175.204 176.117 -0.111 0.000 1.146 47 I CA 0.776 62.070 61.300 -0.010 0.000 1.425 47 I CB -0.163 37.838 38.000 0.002 0.000 1.383 47 I HN 0.393 nan 8.210 nan 0.000 0.562 48 Y N 5.810 126.156 120.300 0.076 0.000 2.328 48 Y HA 0.549 5.099 4.550 -0.000 0.000 0.337 48 Y C 0.343 176.290 175.900 0.079 0.000 0.966 48 Y CA -0.540 57.622 58.100 0.103 0.000 1.136 48 Y CB 1.542 40.091 38.460 0.148 0.000 1.170 48 Y HN 0.488 nan 8.280 nan 0.000 0.470 49 K N 0.982 121.504 120.400 0.202 0.000 2.400 49 K HA 0.578 4.898 4.320 -0.000 0.000 0.249 49 K C -1.061 175.623 176.600 0.139 0.000 1.069 49 K CA -0.734 55.633 56.287 0.133 0.000 0.965 49 K CB 0.825 33.369 32.500 0.073 0.000 1.365 49 K HN 0.473 nan 8.250 nan 0.000 0.539 50 E N -0.878 119.376 120.200 0.090 0.000 7.199 50 E HA -0.075 4.275 4.350 -0.000 0.000 0.263 50 E C -2.088 174.560 176.600 0.081 0.000 1.009 50 E CA 1.220 57.665 56.400 0.075 0.000 1.473 50 E CB -1.182 28.563 29.700 0.075 0.000 0.927 50 E HN 0.747 nan 8.360 nan 0.000 0.276 51 A N 5.795 128.650 122.820 0.058 0.000 1.922 51 A HA 0.370 4.690 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 -0.131 51.938 52.037 0.052 0.000 1.041 51 A CB 0.146 19.180 19.000 0.057 0.000 1.197 51 A HN 0.511 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 32.512 32.500 0.019 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000