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 2qou_1_R DATA FIRST_RESID 19 DATA SEQUENCE EIDYKDIATL KNYITESGKI VPSRITGTRA KYQRQLARAI KRARYLSLLP DATA SEQUENCE YTDRH 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.506 176.600 -0.157 0.000 1.382 19 E CA 0.000 56.295 56.400 -0.174 0.000 0.976 19 E CB 0.000 29.571 29.700 -0.215 0.000 0.812 20 I N -1.870 118.641 120.570 -0.100 0.000 4.730 20 I HA 0.483 4.653 4.170 -0.000 0.000 0.332 20 I C 0.376 176.477 176.117 -0.028 0.000 1.299 20 I CA -0.476 60.784 61.300 -0.066 0.000 1.294 20 I CB 0.835 38.794 38.000 -0.069 0.000 1.317 20 I HN -0.152 nan 8.210 nan 0.000 0.457 21 D N 0.542 120.915 120.400 -0.045 0.000 2.419 21 D HA 0.267 4.907 4.640 -0.000 0.000 0.234 21 D C -0.091 176.184 176.300 -0.040 0.000 1.014 21 D CA -0.496 53.459 54.000 -0.076 0.000 0.919 21 D CB 2.443 43.137 40.800 -0.177 0.000 1.366 21 D HN 0.154 nan 8.370 nan 0.000 0.490 22 Y N 1.094 121.386 120.300 -0.013 0.000 2.343 22 Y HA 0.110 4.660 4.550 -0.000 0.000 0.294 22 Y C 1.806 177.703 175.900 -0.005 0.000 1.122 22 Y CA 0.444 58.539 58.100 -0.009 0.000 1.173 22 Y CB -0.415 38.047 38.460 0.002 0.000 1.077 22 Y HN 0.128 nan 8.280 nan 0.000 0.542 23 K N 0.594 120.716 120.400 -0.463 0.000 2.585 23 K HA -0.108 4.212 4.320 -0.000 0.000 0.194 23 K C 0.167 176.695 176.600 -0.121 0.000 1.037 23 K CA 1.282 57.443 56.287 -0.210 0.000 0.964 23 K CB -0.508 31.804 32.500 -0.314 0.000 0.787 23 K HN 0.323 nan 8.250 nan 0.000 0.488 24 D N 1.043 121.379 120.400 -0.107 0.000 2.881 24 D HA 0.031 4.671 4.640 -0.000 0.000 0.240 24 D C 0.941 177.234 176.300 -0.011 0.000 1.249 24 D CA -0.482 53.483 54.000 -0.058 0.000 0.839 24 D CB -0.358 40.406 40.800 -0.061 0.000 1.042 24 D HN 0.284 nan 8.370 nan 0.000 0.475 25 I N -1.168 119.402 120.570 0.000 0.000 2.227 25 I HA -0.338 3.832 4.170 -0.000 0.000 0.250 25 I C 2.112 178.238 176.117 0.016 0.000 1.087 25 I CA 1.875 63.186 61.300 0.018 0.000 1.352 25 I CB -1.052 36.957 38.000 0.015 0.000 1.043 25 I HN 0.057 nan 8.210 nan 0.000 0.425 26 A N 0.662 123.485 122.820 0.005 0.000 1.873 26 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 26 A C 2.108 179.699 177.584 0.012 0.000 1.193 26 A CA 2.617 54.655 52.037 0.001 0.000 0.629 26 A CB -1.644 17.352 19.000 -0.007 0.000 0.826 26 A HN 0.613 nan 8.150 nan 0.000 0.447 27 T N -0.069 114.503 114.554 0.030 0.000 3.500 27 T HA 0.483 4.833 4.350 -0.000 0.000 0.244 27 T C 0.748 175.551 174.700 0.172 0.000 0.962 27 T CA 0.260 62.404 62.100 0.074 0.000 0.932 27 T CB -0.247 68.666 68.868 0.075 0.000 1.096 27 T HN 0.356 nan 8.240 nan 0.000 0.617 28 L N -0.763 120.535 121.223 0.126 0.000 2.966 28 L HA 0.255 4.595 4.340 -0.000 0.000 0.262 28 L C 1.814 178.748 176.870 0.106 0.000 1.068 28 L CA 0.023 54.977 54.840 0.189 0.000 1.004 28 L CB 0.157 42.281 42.059 0.107 0.000 1.629 28 L HN 0.104 nan 8.230 nan 0.000 0.542 29 K N 1.475 121.894 120.400 0.032 0.000 2.519 29 K HA -0.114 4.206 4.320 -0.000 0.000 0.196 29 K C 1.047 177.621 176.600 -0.043 0.000 1.041 29 K CA 1.442 57.727 56.287 -0.003 0.000 0.954 29 K CB -0.202 32.290 32.500 -0.013 0.000 0.774 29 K HN 0.459 nan 8.250 nan 0.000 0.480 30 N N -0.942 117.697 118.700 -0.101 0.000 2.356 30 N HA -0.058 4.682 4.740 -0.000 0.000 0.178 30 N C 0.581 175.879 175.510 -0.352 0.000 1.075 30 N CA 0.453 53.349 53.050 -0.255 0.000 0.889 30 N CB -0.024 38.231 38.487 -0.387 0.000 0.999 30 N HN 0.217 nan 8.380 nan 0.000 0.464 31 Y N 0.179 120.472 120.300 -0.011 0.000 2.467 31 Y HA 0.474 5.024 4.550 0.000 0.000 0.250 31 Y C 0.156 176.049 175.900 -0.011 0.000 1.155 31 Y CA -0.502 57.594 58.100 -0.008 0.000 1.249 31 Y CB 0.666 39.121 38.460 -0.008 0.000 1.146 31 Y HN -0.069 nan 8.280 nan 0.000 0.524 32 I N 0.232 120.853 120.570 0.086 0.000 2.530 32 I HA 0.213 4.383 4.170 -0.000 0.000 0.297 32 I C 0.668 176.794 176.117 0.016 0.000 1.011 32 I CA -0.984 60.343 61.300 0.045 0.000 1.107 32 I CB 1.937 39.952 38.000 0.024 0.000 1.285 32 I HN 0.013 nan 8.210 nan 0.000 0.436 33 T N 1.359 115.922 114.554 0.014 0.000 2.681 33 T HA 0.108 4.458 4.350 -0.000 0.000 0.333 33 T C 0.482 175.183 174.700 0.002 0.000 1.049 33 T CA -0.145 61.959 62.100 0.006 0.000 1.002 33 T CB 0.405 69.279 68.868 0.010 0.000 1.161 33 T HN 0.563 nan 8.240 nan 0.000 0.519 34 E N -0.146 120.055 120.200 0.002 0.000 2.349 34 E HA 0.340 4.690 4.350 -0.000 0.000 0.201 34 E C 0.372 176.977 176.600 0.008 0.000 1.087 34 E CA -0.214 56.187 56.400 0.003 0.000 1.128 34 E CB 0.221 29.921 29.700 0.001 0.000 1.188 34 E HN 0.509 nan 8.360 nan 0.000 0.445 35 S N -1.237 114.469 115.700 0.010 0.000 2.817 35 S HA 0.369 4.839 4.470 -0.000 0.000 0.262 35 S C 1.330 175.942 174.600 0.019 0.000 1.051 35 S CA -0.044 58.167 58.200 0.017 0.000 1.185 35 S CB 1.271 64.482 63.200 0.018 0.000 1.152 35 S HN 0.452 nan 8.310 nan 0.000 0.653 36 G N 2.823 111.628 108.800 0.008 0.000 2.349 36 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.213 36 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.213 36 G C 0.048 174.938 174.900 -0.018 0.000 1.044 36 G CA -0.062 45.035 45.100 -0.005 0.000 0.633 36 G HN 0.548 nan 8.290 nan 0.000 0.506 37 K N 2.839 123.240 120.400 0.001 0.000 2.202 37 K HA 0.606 4.926 4.320 -0.000 0.000 0.264 37 K C 1.338 177.942 176.600 0.007 0.000 1.010 37 K CA -0.206 56.082 56.287 0.003 0.000 0.940 37 K CB 1.510 34.020 32.500 0.015 0.000 0.983 37 K HN 0.562 nan 8.250 nan 0.000 0.475 38 I N -0.901 119.675 120.570 0.010 0.000 3.337 38 I HA 0.230 4.400 4.170 -0.000 0.000 0.246 38 I C 0.234 176.377 176.117 0.042 0.000 1.235 38 I CA -0.843 60.476 61.300 0.032 0.000 0.805 38 I CB -0.047 37.972 38.000 0.031 0.000 1.684 38 I HN 0.553 nan 8.210 nan 0.000 0.868 39 V N -2.406 117.548 119.914 0.067 0.000 2.735 39 V HA 0.576 4.696 4.120 -0.000 0.000 0.310 39 V C -2.801 173.335 176.094 0.070 0.000 1.061 39 V CA -2.124 60.214 62.300 0.064 0.000 0.913 39 V CB 0.842 32.708 31.823 0.072 0.000 1.005 39 V HN 0.633 nan 8.190 nan 0.000 0.428 40 P HA 0.130 nan 4.420 nan 0.000 0.263 40 P C 1.151 178.489 177.300 0.062 0.000 1.195 40 P CA 0.549 63.677 63.100 0.047 0.000 0.762 40 P CB 0.840 32.561 31.700 0.035 0.000 0.799 41 S N 4.075 119.810 115.700 0.059 0.000 2.440 41 S HA -0.278 4.191 4.470 -0.000 0.000 0.240 41 S C 1.558 176.198 174.600 0.066 0.000 1.014 41 S CA 1.226 59.469 58.200 0.072 0.000 0.980 41 S CB -0.652 62.580 63.200 0.052 0.000 0.775 41 S HN 0.468 nan 8.310 nan 0.000 0.499 42 R N 3.036 123.564 120.500 0.047 0.000 2.064 42 R HA 0.122 4.462 4.340 -0.000 0.000 0.228 42 R C 2.174 178.498 176.300 0.040 0.000 1.144 42 R CA 1.449 57.572 56.100 0.037 0.000 0.932 42 R CB -1.431 28.884 30.300 0.026 0.000 0.833 42 R HN 0.632 nan 8.270 nan 0.000 0.429 43 I N 0.609 121.202 120.570 0.039 0.000 3.535 43 I HA 0.152 4.322 4.170 -0.000 0.000 0.307 43 I C -0.150 175.993 176.117 0.043 0.000 1.200 43 I CA 0.640 61.961 61.300 0.034 0.000 1.193 43 I CB -0.498 37.518 38.000 0.027 0.000 1.003 43 I HN 0.373 nan 8.210 nan 0.000 0.505 44 T N -3.844 110.748 114.554 0.063 0.000 3.407 44 T HA 0.462 4.812 4.350 -0.000 0.000 0.308 44 T C 1.224 175.986 174.700 0.103 0.000 0.919 44 T CA 0.108 62.259 62.100 0.085 0.000 0.960 44 T CB 0.537 69.491 68.868 0.143 0.000 1.193 44 T HN 0.543 nan 8.240 nan 0.000 0.568 45 G N 2.065 110.912 108.800 0.078 0.000 3.163 45 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.227 45 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.227 45 G C 0.638 175.596 174.900 0.098 0.000 1.300 45 G CA 0.970 46.116 45.100 0.077 0.000 0.867 45 G HN 1.411 nan 8.290 nan 0.000 0.533 46 T N 2.620 117.267 114.554 0.155 0.000 2.828 46 T HA 0.259 4.609 4.350 -0.000 0.000 0.282 46 T C 1.152 175.917 174.700 0.109 0.000 1.031 46 T CA 1.364 63.578 62.100 0.190 0.000 1.136 46 T CB 0.116 69.109 68.868 0.209 0.000 1.057 46 T HN 0.745 nan 8.240 nan 0.000 0.499 47 R N 3.239 123.783 120.500 0.073 0.000 2.571 47 R HA 0.617 4.957 4.340 -0.000 0.000 0.259 47 R C 1.889 178.197 176.300 0.012 0.000 1.226 47 R CA -0.432 55.651 56.100 -0.028 0.000 1.157 47 R CB -0.036 30.142 30.300 -0.202 0.000 1.220 47 R HN 0.733 nan 8.270 nan 0.000 0.605 48 A N 0.954 123.763 122.820 -0.018 0.000 1.832 48 A HA -0.168 4.152 4.320 -0.000 0.000 0.214 48 A C 2.082 179.678 177.584 0.019 0.000 1.204 48 A CA 1.641 53.680 52.037 0.002 0.000 0.606 48 A CB -0.639 18.355 19.000 -0.010 0.000 0.849 48 A HN 0.787 nan 8.150 nan 0.000 0.445 49 K N -1.371 119.024 120.400 -0.008 0.000 2.144 49 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 49 K C 1.842 178.533 176.600 0.151 0.000 1.047 49 K CA 2.112 58.416 56.287 0.028 0.000 0.927 49 K CB -0.386 32.095 32.500 -0.032 0.000 0.716 49 K HN 0.726 nan 8.250 nan 0.000 0.454 50 Y N -0.172 120.108 120.300 -0.033 0.000 2.184 50 Y HA -0.229 4.321 4.550 -0.000 0.000 0.290 50 Y C 2.816 178.663 175.900 -0.089 0.000 1.129 50 Y CA 0.657 58.724 58.100 -0.055 0.000 1.144 50 Y CB -0.005 38.426 38.460 -0.048 0.000 0.995 50 Y HN 0.273 nan 8.280 nan 0.000 0.513 51 Q N 1.081 120.940 119.800 0.099 0.000 2.014 51 Q HA -0.219 4.121 4.340 -0.000 0.000 0.207 51 Q C 2.085 178.076 176.000 -0.015 0.000 0.993 51 Q CA 1.854 57.658 55.803 0.002 0.000 0.850 51 Q CB -0.238 28.511 28.738 0.018 0.000 0.916 51 Q HN 0.225 nan 8.270 nan 0.000 0.417 52 R N -0.237 120.270 120.500 0.011 0.000 2.154 52 R HA -0.295 4.045 4.340 -0.000 0.000 0.236 52 R C 2.450 178.747 176.300 -0.004 0.000 1.121 52 R CA 2.201 58.304 56.100 0.006 0.000 0.915 52 R CB -0.735 29.575 30.300 0.016 0.000 0.856 52 R HN 0.552 nan 8.270 nan 0.000 0.431 53 Q N 0.827 120.630 119.800 0.006 0.000 2.152 53 Q HA -0.202 4.138 4.340 -0.000 0.000 0.206 53 Q C 2.135 178.109 176.000 -0.043 0.000 0.985 53 Q CA 1.645 57.444 55.803 -0.007 0.000 0.863 53 Q CB -0.131 28.610 28.738 0.004 0.000 0.904 53 Q HN 0.410 nan 8.270 nan 0.000 0.422 54 L N -0.097 121.072 121.223 -0.090 0.000 1.961 54 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 54 L C 2.389 179.189 176.870 -0.117 0.000 1.075 54 L CA 1.679 56.418 54.840 -0.169 0.000 0.749 54 L CB -0.712 41.149 42.059 -0.330 0.000 0.890 54 L HN 0.317 nan 8.230 nan 0.000 0.433 55 A N 0.136 122.897 122.820 -0.100 0.000 1.915 55 A HA -0.332 3.988 4.320 -0.000 0.000 0.220 55 A C 2.289 179.858 177.584 -0.026 0.000 1.198 55 A CA 2.461 54.466 52.037 -0.054 0.000 0.647 55 A CB -0.900 18.082 19.000 -0.030 0.000 0.825 55 A HN 0.585 nan 8.150 nan 0.000 0.456 56 R N -0.856 119.636 120.500 -0.013 0.000 2.103 56 R HA -0.157 4.183 4.340 -0.000 0.000 0.242 56 R C 2.494 178.806 176.300 0.019 0.000 1.142 56 R CA 1.338 57.442 56.100 0.007 0.000 0.960 56 R CB -0.611 29.694 30.300 0.009 0.000 0.858 56 R HN 0.560 nan 8.270 nan 0.000 0.439 57 A N 1.286 124.121 122.820 0.024 0.000 1.978 57 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 57 A C 2.147 179.772 177.584 0.069 0.000 1.170 57 A CA 1.328 53.413 52.037 0.079 0.000 0.636 57 A CB -0.504 18.540 19.000 0.073 0.000 0.810 57 A HN 0.207 nan 8.150 nan 0.000 0.448 58 I N -0.604 119.975 120.570 0.015 0.000 2.133 58 I HA -0.281 3.889 4.170 -0.000 0.000 0.238 58 I C 2.474 178.552 176.117 -0.065 0.000 1.074 58 I CA 1.668 62.958 61.300 -0.017 0.000 1.342 58 I CB -0.426 37.554 38.000 -0.033 0.000 1.053 58 I HN 0.285 nan 8.210 nan 0.000 0.404 59 K N 1.145 121.518 120.400 -0.047 0.000 2.000 59 K HA -0.267 4.053 4.320 -0.000 0.000 0.218 59 K C 2.160 178.787 176.600 0.046 0.000 1.053 59 K CA 2.391 58.653 56.287 -0.041 0.000 0.946 59 K CB -0.504 32.042 32.500 0.078 0.000 0.723 59 K HN 0.417 nan 8.250 nan 0.000 0.446 60 R N 0.865 121.454 120.500 0.148 0.000 2.127 60 R HA -0.099 4.241 4.340 -0.000 0.000 0.238 60 R C 2.282 178.604 176.300 0.038 0.000 1.134 60 R CA 1.437 57.648 56.100 0.186 0.000 0.975 60 R CB -0.633 29.605 30.300 -0.104 0.000 0.865 60 R HN 0.170 nan 8.270 nan 0.000 0.447 61 A N 1.933 124.734 122.820 -0.031 0.000 1.902 61 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 61 A C 2.222 179.765 177.584 -0.069 0.000 1.181 61 A CA 1.448 53.487 52.037 0.004 0.000 0.623 61 A CB -0.457 18.585 19.000 0.071 0.000 0.818 61 A HN 0.391 nan 8.150 nan 0.000 0.443 62 R N -1.704 118.650 120.500 -0.244 0.000 2.127 62 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 62 R C 1.420 177.559 176.300 -0.269 0.000 1.134 62 R CA 1.609 57.449 56.100 -0.433 0.000 0.975 62 R CB -0.507 29.164 30.300 -1.048 0.000 0.865 62 R HN 0.672 nan 8.270 nan 0.000 0.447 63 Y N -0.234 120.049 120.300 -0.028 0.000 2.680 63 Y HA -0.039 4.511 4.550 0.000 0.000 0.303 63 Y C 0.895 176.798 175.900 0.006 0.000 1.166 63 Y CA 0.464 58.584 58.100 0.033 0.000 1.344 63 Y CB 0.210 38.662 38.460 -0.013 0.000 1.002 63 Y HN -0.029 nan 8.280 nan 0.000 0.537 64 L N -1.544 119.732 121.223 0.088 0.000 3.267 64 L HA 0.222 4.562 4.340 -0.000 0.000 0.289 64 L C 1.138 178.042 176.870 0.056 0.000 1.260 64 L CA -0.210 54.676 54.840 0.076 0.000 1.034 64 L CB 0.057 42.169 42.059 0.088 0.000 1.413 64 L HN -0.020 nan 8.230 nan 0.000 0.594 65 S N -0.359 115.366 115.700 0.041 0.000 3.419 65 S HA -0.217 4.253 4.470 -0.000 0.000 0.350 65 S C 1.318 175.926 174.600 0.014 0.000 1.128 65 S CA 1.133 59.348 58.200 0.025 0.000 0.999 65 S CB -0.910 62.306 63.200 0.026 0.000 0.923 65 S HN 0.465 nan 8.310 nan 0.000 0.522 66 L N -0.987 120.245 121.223 0.015 0.000 2.354 66 L HA 0.332 4.672 4.340 -0.000 0.000 0.212 66 L C 0.813 177.680 176.870 -0.005 0.000 1.091 66 L CA 0.696 55.549 54.840 0.021 0.000 0.828 66 L CB -0.023 42.072 42.059 0.059 0.000 0.973 66 L HN 0.325 nan 8.230 nan 0.000 0.461 67 L N 0.281 121.479 121.223 -0.041 0.000 2.388 67 L HA 0.486 4.826 4.340 -0.000 0.000 0.264 67 L C -2.553 174.257 176.870 -0.101 0.000 0.998 67 L CA -1.767 53.031 54.840 -0.070 0.000 0.817 67 L CB 2.473 44.475 42.059 -0.095 0.000 1.338 67 L HN -0.241 nan 8.230 nan 0.000 0.414 68 P HA 0.168 nan 4.420 nan 0.000 0.288 68 P C -0.292 176.972 177.300 -0.060 0.000 1.267 68 P CA -0.335 62.747 63.100 -0.030 0.000 0.815 68 P CB 1.099 32.797 31.700 -0.004 0.000 0.989 69 Y N 1.089 121.343 120.300 -0.077 0.000 2.373 69 Y HA -0.046 4.504 4.550 -0.000 0.000 0.293 69 Y C 1.655 177.534 175.900 -0.036 0.000 1.129 69 Y CA 1.634 59.690 58.100 -0.073 0.000 1.226 69 Y CB 0.082 38.493 38.460 -0.081 0.000 1.000 69 Y HN 0.436 nan 8.280 nan 0.000 0.549 70 T N -5.366 109.265 114.554 0.128 0.000 2.762 70 T HA 0.287 4.637 4.350 -0.000 0.000 0.301 70 T C -0.122 174.615 174.700 0.062 0.000 1.299 70 T CA -0.710 61.440 62.100 0.083 0.000 1.005 70 T CB 1.642 70.567 68.868 0.095 0.000 1.377 70 T HN -0.197 nan 8.240 nan 0.000 0.504 71 D N -0.477 119.955 120.400 0.052 0.000 2.201 71 D HA 0.035 4.675 4.640 -0.000 0.000 0.209 71 D C 2.378 178.716 176.300 0.064 0.000 0.961 71 D CA 0.306 54.333 54.000 0.045 0.000 0.861 71 D CB 0.159 40.978 40.800 0.031 0.000 0.997 71 D HN 0.517 nan 8.370 nan 0.000 0.486 72 R N 0.274 120.818 120.500 0.073 0.000 2.159 72 R HA -0.076 4.264 4.340 -0.000 0.000 0.237 72 R C 0.306 176.714 176.300 0.179 0.000 1.131 72 R CA 1.404 57.556 56.100 0.086 0.000 0.982 72 R CB -0.618 29.715 30.300 0.056 0.000 0.868 72 R HN 0.391 nan 8.270 nan 0.000 0.453 73 H N 0.000 119.081 119.070 0.019 0.000 2.539 73 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 73 H CA 0.000 56.059 56.048 0.018 0.000 1.023 73 H CB 0.000 29.767 29.762 0.008 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496