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 2qoz_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 0.005 0.000 0.946 3 G CA 0.000 45.103 45.100 0.005 0.000 0.502 4 I N -0.568 120.005 120.570 0.006 0.000 4.465 4 I HA -0.219 3.951 4.170 0.000 0.000 0.286 4 I C -0.396 175.726 176.117 0.007 0.000 1.298 4 I CA 1.264 62.568 61.300 0.006 0.000 1.794 4 I CB -0.973 37.030 38.000 0.005 0.000 2.159 4 I HN 0.187 nan 8.210 nan 0.000 0.440 5 R N 2.154 122.659 120.500 0.008 0.000 2.505 5 R HA 0.448 4.788 4.340 0.000 0.000 0.284 5 R C 0.015 176.322 176.300 0.012 0.000 1.324 5 R CA -0.701 55.405 56.100 0.010 0.000 1.432 5 R CB 0.672 30.977 30.300 0.008 0.000 1.107 5 R HN 0.412 nan 8.270 nan 0.000 0.587 6 E N 1.574 121.782 120.200 0.014 0.000 2.467 6 E HA -0.057 4.293 4.350 0.000 0.000 0.264 6 E C 0.009 176.622 176.600 0.022 0.000 1.020 6 E CA 0.600 57.011 56.400 0.017 0.000 0.945 6 E CB 0.630 30.340 29.700 0.017 0.000 0.942 6 E HN 0.079 nan 8.360 nan 0.000 0.449 7 K N 2.675 123.090 120.400 0.026 0.000 2.307 7 K HA 0.122 4.442 4.320 0.000 0.000 0.240 7 K C 0.047 176.675 176.600 0.048 0.000 1.214 7 K CA -0.430 55.878 56.287 0.035 0.000 1.149 7 K CB 0.094 32.615 32.500 0.036 0.000 1.668 7 K HN 0.335 nan 8.250 nan 0.000 0.314 8 I N 3.300 123.899 120.570 0.047 0.000 3.045 8 I HA -0.077 4.093 4.170 0.000 0.000 0.288 8 I C 0.480 176.653 176.117 0.093 0.000 1.238 8 I CA 0.444 61.780 61.300 0.060 0.000 1.396 8 I CB 0.416 38.447 38.000 0.052 0.000 1.355 8 I HN 0.471 nan 8.210 nan 0.000 0.601 9 K N 6.372 126.842 120.400 0.117 0.000 2.426 9 K HA 0.353 4.673 4.320 0.000 0.000 0.254 9 K C -1.632 175.096 176.600 0.214 0.000 0.936 9 K CA -0.831 55.575 56.287 0.197 0.000 0.801 9 K CB 1.586 34.216 32.500 0.217 0.000 1.139 9 K HN 0.183 nan 8.250 nan 0.000 0.424 10 L N 3.190 124.579 121.223 0.278 0.000 2.261 10 L HA 0.248 4.588 4.340 0.000 0.000 0.289 10 L C -0.116 177.049 176.870 0.492 0.000 1.059 10 L CA -0.601 54.436 54.840 0.328 0.000 0.816 10 L CB 1.166 43.400 42.059 0.293 0.000 1.191 10 L HN 0.409 nan 8.230 nan 0.000 0.431 11 V N 2.010 122.133 119.914 0.348 0.000 2.732 11 V HA 0.300 4.420 4.120 0.000 0.000 0.297 11 V C 0.716 176.890 176.094 0.133 0.000 1.060 11 V CA -0.533 61.921 62.300 0.257 0.000 1.038 11 V CB 1.644 33.513 31.823 0.077 0.000 1.003 11 V HN 0.820 nan 8.190 nan 0.000 0.481 12 S N 2.075 117.721 115.700 -0.089 0.000 2.523 12 S HA 0.111 4.581 4.470 0.000 0.000 0.275 12 S C 1.197 175.573 174.600 -0.373 0.000 1.281 12 S CA -0.092 57.690 58.200 -0.696 0.000 1.050 12 S CB 0.857 63.820 63.200 -0.395 0.000 0.937 12 S HN 1.047 nan 8.310 nan 0.000 0.492 13 S N 3.726 119.184 115.700 -0.403 0.000 2.727 13 S HA 0.350 4.820 4.470 0.000 0.000 0.226 13 S C 0.582 175.093 174.600 -0.148 0.000 0.963 13 S CA -0.110 57.976 58.200 -0.189 0.000 0.950 13 S CB -0.468 62.653 63.200 -0.131 0.000 0.779 13 S HN 0.854 nan 8.310 nan 0.000 0.532 14 A N 0.496 123.212 122.820 -0.175 0.000 2.261 14 A HA 0.781 5.101 4.320 0.000 0.000 0.323 14 A C 1.184 178.722 177.584 -0.078 0.000 1.107 14 A CA -0.416 51.554 52.037 -0.112 0.000 0.883 14 A CB 0.212 19.139 19.000 -0.123 0.000 1.251 14 A HN 0.414 nan 8.150 nan 0.000 0.502 15 G N -0.699 108.068 108.800 -0.055 0.000 3.061 15 G HA2 0.302 4.262 3.960 0.000 0.000 0.208 15 G HA3 0.302 4.262 3.960 0.000 0.000 0.208 15 G C 0.605 175.486 174.900 -0.032 0.000 1.175 15 G CA 1.109 46.185 45.100 -0.039 0.000 0.812 15 G HN 0.908 nan 8.290 nan 0.000 0.523 16 T N -1.836 112.698 114.554 -0.032 0.000 2.929 16 T HA 0.507 4.857 4.350 0.000 0.000 0.284 16 T C 1.463 176.177 174.700 0.022 0.000 1.014 16 T CA 0.180 62.277 62.100 -0.005 0.000 1.051 16 T CB 1.714 70.579 68.868 -0.005 0.000 1.028 16 T HN -0.010 nan 8.240 nan 0.000 0.485 17 G N 1.657 110.481 108.800 0.041 0.000 3.026 17 G HA2 0.052 4.012 3.960 0.000 0.000 0.208 17 G HA3 0.052 4.012 3.960 0.000 0.000 0.208 17 G C 0.711 175.701 174.900 0.151 0.000 1.169 17 G CA -0.087 45.037 45.100 0.041 0.000 0.788 17 G HN 0.911 nan 8.290 nan 0.000 0.533 18 H N 0.397 119.529 119.070 0.102 0.000 2.822 18 H HA 0.372 4.928 4.556 0.000 0.000 0.373 18 H C -0.062 175.496 175.328 0.384 0.000 1.223 18 H CA 0.759 56.913 56.048 0.176 0.000 1.436 18 H CB 0.530 30.295 29.762 0.005 0.000 1.439 18 H HN 0.172 nan 8.280 nan 0.000 0.618 19 F N 0.465 119.977 119.950 -0.730 0.000 2.978 19 F HA 0.407 4.934 4.527 -0.000 0.000 0.324 19 F C -2.508 172.920 175.800 -0.621 0.000 1.157 19 F CA -1.306 56.543 58.000 -0.252 0.000 0.879 19 F CB 0.436 39.388 39.000 -0.079 0.000 1.364 19 F HN 0.332 nan 8.300 nan 0.000 0.465 20 Y N -0.484 119.704 120.300 -0.186 0.000 2.633 20 Y HA 0.710 5.260 4.550 -0.000 0.000 0.339 20 Y C -0.272 175.550 175.900 -0.129 0.000 1.045 20 Y CA -0.873 57.036 58.100 -0.319 0.000 1.098 20 Y CB 2.213 40.517 38.460 -0.260 0.000 1.296 20 Y HN 0.842 nan 8.280 nan 0.000 0.494 21 T N 1.019 115.617 114.554 0.073 0.000 2.937 21 T HA 0.646 4.996 4.350 0.000 0.000 0.297 21 T C -0.791 173.939 174.700 0.050 0.000 0.991 21 T CA -0.183 61.964 62.100 0.078 0.000 0.990 21 T CB 0.367 69.261 68.868 0.043 0.000 0.991 21 T HN 0.903 nan 8.240 nan 0.000 0.440 22 T N 0.820 115.405 114.554 0.051 0.000 2.618 22 T HA 0.834 5.184 4.350 0.000 0.000 0.286 22 T C -0.170 174.547 174.700 0.027 0.000 1.027 22 T CA -0.307 61.807 62.100 0.022 0.000 1.063 22 T CB 1.345 70.213 68.868 0.001 0.000 1.440 22 T HN 0.801 nan 8.240 nan 0.000 0.505 23 T N -1.279 113.284 114.554 0.016 0.000 2.924 23 T HA 0.819 5.169 4.350 0.000 0.000 0.291 23 T C -0.812 173.897 174.700 0.015 0.000 1.045 23 T CA -0.797 61.313 62.100 0.017 0.000 1.015 23 T CB 2.006 70.881 68.868 0.011 0.000 1.103 23 T HN 1.001 nan 8.240 nan 0.000 0.496 24 K N 0.506 120.916 120.400 0.016 0.000 2.533 24 K HA 0.416 4.736 4.320 0.000 0.000 0.272 24 K C -1.313 175.295 176.600 0.013 0.000 0.985 24 K CA -0.819 55.477 56.287 0.015 0.000 0.876 24 K CB 1.816 34.328 32.500 0.020 0.000 1.452 24 K HN 0.611 nan 8.250 nan 0.000 0.439 25 N N 2.532 121.238 118.700 0.011 0.000 3.194 25 N HA 0.071 4.811 4.740 0.000 0.000 0.271 25 N C 0.094 175.610 175.510 0.010 0.000 1.308 25 N CA 0.041 53.096 53.050 0.009 0.000 1.042 25 N CB 0.946 39.437 38.487 0.007 0.000 1.310 25 N HN 0.587 nan 8.380 nan 0.000 0.502 26 K N 1.333 121.740 120.400 0.011 0.000 2.173 26 K HA -0.065 4.255 4.320 0.000 0.000 0.207 26 K C 1.560 178.166 176.600 0.009 0.000 1.046 26 K CA 1.395 57.688 56.287 0.011 0.000 0.929 26 K CB 0.165 32.672 32.500 0.011 0.000 0.720 26 K HN 0.308 nan 8.250 nan 0.000 0.453 27 R N -0.781 119.723 120.500 0.008 0.000 2.120 27 R HA -0.057 4.283 4.340 0.000 0.000 0.234 27 R C 1.681 177.984 176.300 0.006 0.000 1.123 27 R CA 1.784 57.888 56.100 0.006 0.000 0.975 27 R CB -0.430 29.874 30.300 0.006 0.000 0.866 27 R HN 0.564 nan 8.270 nan 0.000 0.446 28 T N -3.258 111.300 114.554 0.007 0.000 3.058 28 T HA 0.237 4.587 4.350 0.000 0.000 0.278 28 T C 0.337 175.041 174.700 0.007 0.000 0.974 28 T CA -0.416 61.688 62.100 0.006 0.000 0.893 28 T CB 0.537 69.408 68.868 0.005 0.000 1.138 28 T HN -0.197 nan 8.240 nan 0.000 0.529 29 K N 1.646 122.051 120.400 0.008 0.000 3.157 29 K HA 0.331 4.651 4.320 0.000 0.000 0.173 29 K C -2.725 173.882 176.600 0.012 0.000 1.127 29 K CA -1.595 54.698 56.287 0.010 0.000 0.849 29 K CB 1.736 34.243 32.500 0.010 0.000 1.038 29 K HN 0.054 nan 8.250 nan 0.000 0.603 30 P HA -0.185 nan 4.420 nan 0.000 0.215 30 P C -0.090 177.218 177.300 0.014 0.000 1.157 30 P CA 1.144 64.250 63.100 0.012 0.000 0.868 30 P CB 0.123 31.829 31.700 0.010 0.000 0.788 31 E N 1.972 122.180 120.200 0.014 0.000 2.905 31 E HA -0.157 4.193 4.350 0.000 0.000 0.240 31 E C -0.339 176.273 176.600 0.020 0.000 0.990 31 E CA 0.690 57.100 56.400 0.016 0.000 0.954 31 E CB -0.504 29.205 29.700 0.015 0.000 0.908 31 E HN 0.309 nan 8.360 nan 0.000 0.532 32 K N 3.200 123.614 120.400 0.022 0.000 2.361 32 K HA 0.009 4.329 4.320 0.000 0.000 0.283 32 K C 0.497 177.118 176.600 0.035 0.000 1.078 32 K CA -0.288 56.016 56.287 0.029 0.000 1.041 32 K CB 0.082 32.599 32.500 0.028 0.000 0.932 32 K HN 0.435 nan 8.250 nan 0.000 0.462 33 L N 3.202 124.448 121.223 0.038 0.000 2.499 33 L HA -0.025 4.315 4.340 0.000 0.000 0.281 33 L C -0.388 176.519 176.870 0.062 0.000 1.234 33 L CA 0.837 55.703 54.840 0.043 0.000 0.839 33 L CB 0.303 42.385 42.059 0.038 0.000 1.104 33 L HN 0.726 nan 8.230 nan 0.000 0.500 34 E N 4.346 124.584 120.200 0.064 0.000 2.381 34 E HA 0.448 4.798 4.350 0.000 0.000 0.286 34 E C -0.422 176.227 176.600 0.082 0.000 0.960 34 E CA -0.358 56.097 56.400 0.091 0.000 0.793 34 E CB 0.920 30.668 29.700 0.081 0.000 1.225 34 E HN 0.737 nan 8.360 nan 0.000 0.420 35 L N 0.475 121.762 121.223 0.107 0.000 3.679 35 L HA 0.431 4.771 4.340 0.000 0.000 0.342 35 L C -0.269 176.670 176.870 0.114 0.000 1.170 35 L CA -0.576 54.312 54.840 0.080 0.000 1.221 35 L CB 0.802 42.879 42.059 0.031 0.000 1.654 35 L HN 0.710 nan 8.230 nan 0.000 0.628 36 K N 2.515 123.038 120.400 0.204 0.000 6.826 36 K HA -0.137 4.183 4.320 0.000 0.000 0.788 36 K C -1.436 175.285 176.600 0.203 0.000 2.287 36 K CA 0.943 57.401 56.287 0.285 0.000 1.704 36 K CB -0.301 32.318 32.500 0.198 0.000 2.053 36 K HN 0.752 nan 8.250 nan 0.000 0.296 37 K N 2.318 122.866 120.400 0.247 0.000 1.761 37 K HA 0.523 4.843 4.320 0.000 0.000 0.275 37 K C -0.558 175.968 176.600 -0.123 0.000 0.950 37 K CA -0.686 55.532 56.287 -0.113 0.000 0.951 37 K CB 0.390 32.595 32.500 -0.491 0.000 2.864 37 K HN 0.307 nan 8.250 nan 0.000 1.032 38 F N 2.202 121.988 119.950 -0.274 0.000 2.444 38 F HA 0.239 4.766 4.527 0.000 0.000 0.342 38 F C -0.889 174.910 175.800 -0.002 0.000 1.121 38 F CA -1.218 56.631 58.000 -0.252 0.000 0.997 38 F CB 1.218 40.058 39.000 -0.266 0.000 1.130 38 F HN 0.226 nan 8.300 nan 0.000 0.454 39 D N 8.653 128.665 120.400 -0.648 0.000 2.485 39 D HA 0.270 4.910 4.640 0.000 0.000 0.229 39 D C -2.091 173.522 176.300 -1.146 0.000 1.101 39 D CA -2.001 51.508 54.000 -0.818 0.000 0.906 39 D CB 1.815 42.411 40.800 -0.340 0.000 1.019 39 D HN 0.254 nan 8.370 nan 0.000 0.516 40 P HA -0.200 nan 4.420 nan 0.000 0.216 40 P C 1.747 178.812 177.300 -0.392 0.000 1.154 40 P CA 0.716 63.393 63.100 -0.705 0.000 0.865 40 P CB 0.419 31.910 31.700 -0.349 0.000 0.789 41 V N -0.852 118.865 119.914 -0.329 0.000 2.324 41 V HA -0.208 3.912 4.120 0.000 0.000 0.250 41 V C 2.204 178.212 176.094 -0.142 0.000 1.060 41 V CA 2.090 64.294 62.300 -0.159 0.000 1.042 41 V CB -1.018 30.751 31.823 -0.091 0.000 0.650 41 V HN 0.011 nan 8.190 nan 0.000 0.450 42 V N -2.081 117.713 119.914 -0.200 0.000 3.565 42 V HA 0.221 4.341 4.120 0.000 0.000 0.260 42 V C 1.077 177.110 176.094 -0.101 0.000 1.231 42 V CA 0.052 62.278 62.300 -0.123 0.000 1.100 42 V CB -0.492 31.267 31.823 -0.106 0.000 0.807 42 V HN 0.545 nan 8.190 nan 0.000 0.454 43 R N 1.054 121.414 120.500 -0.233 0.000 3.209 43 R HA -0.154 4.186 4.340 0.000 0.000 0.252 43 R C -0.464 175.987 176.300 0.252 0.000 0.958 43 R CA 0.336 56.415 56.100 -0.035 0.000 0.651 43 R CB -1.200 29.192 30.300 0.153 0.000 1.142 43 R HN 0.456 nan 8.270 nan 0.000 0.441 44 Q N 0.345 120.249 119.800 0.173 0.000 2.313 44 Q HA 0.129 4.469 4.340 0.000 0.000 0.255 44 Q C -1.247 174.971 176.000 0.363 0.000 0.944 44 Q CA -0.723 55.269 55.803 0.314 0.000 0.881 44 Q CB 1.385 30.207 28.738 0.141 0.000 1.375 44 Q HN 0.258 nan 8.270 nan 0.000 0.422 45 H N 0.853 120.136 119.070 0.355 0.000 3.138 45 H HA 0.252 4.808 4.556 0.000 0.000 0.275 45 H C -0.031 175.418 175.328 0.203 0.000 0.997 45 H CA 0.602 56.842 56.048 0.321 0.000 1.460 45 H CB 0.344 30.240 29.762 0.224 0.000 1.524 45 H HN 0.187 nan 8.280 nan 0.000 0.532 46 V N 4.638 124.695 119.914 0.238 0.000 3.155 46 V HA 0.362 4.482 4.120 0.000 0.000 0.313 46 V C -0.276 175.912 176.094 0.157 0.000 1.162 46 V CA -1.069 61.310 62.300 0.133 0.000 1.048 46 V CB 1.899 33.726 31.823 0.007 0.000 1.092 46 V HN 0.547 nan 8.190 nan 0.000 0.447 47 I N 2.339 122.951 120.570 0.070 0.000 2.696 47 I HA 0.220 4.390 4.170 0.000 0.000 0.284 47 I C -0.995 175.130 176.117 0.015 0.000 1.129 47 I CA 0.696 62.054 61.300 0.097 0.000 1.410 47 I CB 0.080 38.111 38.000 0.051 0.000 1.399 47 I HN 0.423 nan 8.210 nan 0.000 0.579 48 Y N 4.623 124.972 120.300 0.081 0.000 2.332 48 Y HA 0.460 5.010 4.550 -0.000 0.000 0.326 48 Y C 0.200 176.149 175.900 0.081 0.000 0.978 48 Y CA -0.744 57.418 58.100 0.104 0.000 1.205 48 Y CB 1.534 40.087 38.460 0.154 0.000 1.131 48 Y HN 0.474 nan 8.280 nan 0.000 0.462 49 K N 1.083 121.573 120.400 0.150 0.000 2.651 49 K HA 0.492 4.812 4.320 0.000 0.000 0.283 49 K C -0.733 175.939 176.600 0.121 0.000 1.018 49 K CA -0.559 55.794 56.287 0.110 0.000 1.127 49 K CB 0.477 33.009 32.500 0.054 0.000 1.501 49 K HN 0.489 nan 8.250 nan 0.000 0.608 50 E N -1.096 119.151 120.200 0.079 0.000 5.041 50 E HA -0.140 4.210 4.350 0.000 0.000 0.185 50 E C -2.001 174.650 176.600 0.085 0.000 1.775 50 E CA 1.224 57.666 56.400 0.070 0.000 1.128 50 E CB -1.309 28.430 29.700 0.066 0.000 1.025 50 E HN 0.683 nan 8.360 nan 0.000 0.332 51 A N 5.282 128.140 122.820 0.063 0.000 2.642 51 A HA 0.299 4.619 4.320 0.000 0.000 0.261 51 A C 0.169 177.778 177.584 0.042 0.000 1.335 51 A CA -0.271 51.802 52.037 0.060 0.000 1.073 51 A CB 0.184 19.226 19.000 0.068 0.000 1.369 51 A HN 0.348 nan 8.150 nan 0.000 0.706 52 K N 0.000 120.421 120.400 0.034 0.000 0.000 52 K HA 0.000 4.320 4.320 0.000 0.000 0.000 52 K CA 0.000 56.302 56.287 0.025 0.000 0.000 52 K CB 0.000 32.512 32.500 0.021 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000