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 3lt6_1_E DATA FIRST_RESID -7 DATA SEQUENCE KSSHTLKTAN SYTDVTVSNS TKKAIRESNQ YTDHKXHQLE NRLDKLEKRL DATA SEQUENCE LKLLASS 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 -7 K HA 0.000 nan 4.320 nan 0.000 0.191 -7 K C 0.000 176.623 176.600 0.038 0.000 0.988 -7 K CA 0.000 56.309 56.287 0.036 0.000 0.838 -7 K CB 0.000 32.530 32.500 0.050 0.000 1.064 -6 S N -0.277 115.436 115.700 0.022 0.000 2.413 -6 S HA -0.232 4.239 4.470 0.000 0.000 0.237 -6 S C 1.463 176.075 174.600 0.019 0.000 1.044 -6 S CA 2.479 60.687 58.200 0.013 0.000 1.024 -6 S CB -0.103 63.102 63.200 0.008 0.000 0.829 -6 S HN 0.525 nan 8.310 nan 0.000 0.475 -5 S N 0.639 116.362 115.700 0.039 0.000 2.365 -5 S HA -0.213 4.257 4.470 0.000 0.000 0.221 -5 S C 1.734 176.379 174.600 0.076 0.000 1.037 -5 S CA 1.780 60.010 58.200 0.051 0.000 1.060 -5 S CB -1.014 62.219 63.200 0.056 0.000 0.974 -5 S HN 0.920 nan 8.310 nan 0.000 0.427 -4 H N 1.348 120.420 119.070 0.003 0.000 2.389 -4 H HA -0.014 4.542 4.556 0.000 0.000 0.299 -4 H C 2.047 177.377 175.328 0.004 0.000 1.081 -4 H CA 2.014 58.064 56.048 0.004 0.000 1.345 -4 H CB -0.807 28.956 29.762 0.002 0.000 1.393 -4 H HN 0.267 nan 8.280 nan 0.000 0.520 -3 T N 1.414 115.870 114.554 -0.163 0.000 2.674 -3 T HA -0.149 4.201 4.350 0.000 0.000 0.265 -3 T C 2.024 176.646 174.700 -0.130 0.000 1.039 -3 T CA 1.308 63.289 62.100 -0.199 0.000 1.150 -3 T CB -0.519 68.291 68.868 -0.097 0.000 0.864 -3 T HN 0.199 nan 8.240 nan 0.000 0.427 -2 L N 1.684 122.872 121.223 -0.059 0.000 1.989 -2 L HA -0.052 4.288 4.340 0.000 0.000 0.211 -2 L C 2.344 179.201 176.870 -0.022 0.000 1.071 -2 L CA 1.951 56.774 54.840 -0.028 0.000 0.749 -2 L CB -0.986 41.070 42.059 -0.006 0.000 0.890 -2 L HN 0.157 nan 8.230 nan 0.000 0.431 -1 K N -1.014 119.378 120.400 -0.013 0.000 2.034 -1 K HA -0.233 4.088 4.320 0.000 0.000 0.214 -1 K C 1.955 178.552 176.600 -0.006 0.000 1.051 -1 K CA 2.556 58.849 56.287 0.010 0.000 0.931 -1 K CB -0.422 32.112 32.500 0.058 0.000 0.715 -1 K HN 0.650 nan 8.250 nan 0.000 0.446 0 T N -2.092 112.416 114.554 -0.076 0.000 2.962 0 T HA 0.042 4.392 4.350 0.000 0.000 0.270 0 T C 1.866 176.564 174.700 -0.004 0.000 1.088 0 T CA 0.840 62.903 62.100 -0.061 0.000 1.127 0 T CB -0.194 68.566 68.868 -0.179 0.000 0.883 0 T HN 0.278 nan 8.240 nan 0.000 0.493 1 A N 2.344 125.154 122.820 -0.016 0.000 1.874 1 A HA 0.022 4.342 4.320 0.000 0.000 0.214 1 A C 2.317 179.946 177.584 0.075 0.000 1.189 1 A CA 1.296 53.349 52.037 0.028 0.000 0.615 1 A CB -0.872 18.126 19.000 -0.004 0.000 0.830 1 A HN 0.651 nan 8.150 nan 0.000 0.443 2 N N 0.448 119.172 118.700 0.040 0.000 2.069 2 N HA -0.187 4.553 4.740 0.000 0.000 0.191 2 N C 2.084 177.617 175.510 0.039 0.000 1.031 2 N CA 1.757 54.827 53.050 0.034 0.000 0.852 2 N CB -0.174 38.325 38.487 0.020 0.000 1.018 2 N HN 0.626 nan 8.380 nan 0.000 0.423 3 S N 0.170 115.899 115.700 0.048 0.000 2.402 3 S HA -0.184 4.286 4.470 0.000 0.000 0.229 3 S C 1.941 176.581 174.600 0.067 0.000 1.021 3 S CA 0.491 58.718 58.200 0.046 0.000 0.974 3 S CB -0.631 62.599 63.200 0.050 0.000 0.800 3 S HN 0.420 nan 8.310 nan 0.000 0.484 4 Y N 3.000 123.292 120.300 -0.014 0.000 2.097 4 Y HA -0.144 4.406 4.550 0.000 0.000 0.282 4 Y C 2.626 178.519 175.900 -0.011 0.000 1.152 4 Y CA 2.120 60.212 58.100 -0.013 0.000 1.136 4 Y CB -1.181 37.268 38.460 -0.018 0.000 0.975 4 Y HN 0.292 nan 8.280 nan 0.000 0.498 5 T N 0.525 115.069 114.554 -0.016 0.000 2.649 5 T HA -0.257 4.094 4.350 0.000 0.000 0.268 5 T C 1.392 176.021 174.700 -0.118 0.000 1.036 5 T CA 1.883 63.937 62.100 -0.076 0.000 1.157 5 T CB -0.493 68.378 68.868 0.004 0.000 0.861 5 T HN 0.410 nan 8.240 nan 0.000 0.445 6 D N 0.426 120.781 120.400 -0.076 0.000 2.097 6 D HA -0.050 4.590 4.640 0.000 0.000 0.195 6 D C 2.312 178.555 176.300 -0.094 0.000 0.989 6 D CA 0.764 54.725 54.000 -0.065 0.000 0.827 6 D CB -0.569 40.211 40.800 -0.033 0.000 0.966 6 D HN 0.265 nan 8.370 nan 0.000 0.456 7 V N 0.866 120.705 119.914 -0.125 0.000 2.379 7 V HA -0.179 3.941 4.120 0.000 0.000 0.245 7 V C 2.468 178.453 176.094 -0.182 0.000 1.044 7 V CA 1.771 63.993 62.300 -0.129 0.000 1.036 7 V CB -0.909 30.846 31.823 -0.112 0.000 0.664 7 V HN 0.186 nan 8.190 nan 0.000 0.453 8 T N 0.422 114.785 114.554 -0.319 0.000 2.674 8 T HA -0.161 4.189 4.350 0.000 0.000 0.265 8 T C 1.992 176.587 174.700 -0.175 0.000 1.039 8 T CA 1.741 63.651 62.100 -0.318 0.000 1.150 8 T CB -0.318 68.226 68.868 -0.539 0.000 0.864 8 T HN 0.272 nan 8.240 nan 0.000 0.427 9 V N 1.513 121.338 119.914 -0.147 0.000 2.407 9 V HA -0.157 3.963 4.120 0.000 0.000 0.248 9 V C 2.739 178.792 176.094 -0.068 0.000 1.055 9 V CA 1.912 64.160 62.300 -0.088 0.000 1.049 9 V CB -0.790 30.992 31.823 -0.069 0.000 0.662 9 V HN 0.544 nan 8.190 nan 0.000 0.455 10 S N 0.347 116.005 115.700 -0.070 0.000 2.383 10 S HA -0.197 4.273 4.470 0.000 0.000 0.227 10 S C 1.897 176.468 174.600 -0.049 0.000 1.026 10 S CA 1.801 59.971 58.200 -0.051 0.000 0.981 10 S CB -0.400 62.772 63.200 -0.046 0.000 0.818 10 S HN 0.619 nan 8.310 nan 0.000 0.472 11 N N 1.280 119.944 118.700 -0.060 0.000 2.084 11 N HA -0.037 4.704 4.740 0.000 0.000 0.190 11 N C 1.973 177.457 175.510 -0.044 0.000 1.030 11 N CA 1.393 54.413 53.050 -0.051 0.000 0.849 11 N CB -0.929 37.522 38.487 -0.060 0.000 1.012 11 N HN 0.441 nan 8.380 nan 0.000 0.423 12 S N -0.302 115.367 115.700 -0.051 0.000 2.368 12 S HA -0.198 4.272 4.470 0.000 0.000 0.226 12 S C 1.793 176.373 174.600 -0.034 0.000 1.044 12 S CA 2.228 60.404 58.200 -0.041 0.000 1.062 12 S CB -0.789 62.384 63.200 -0.045 0.000 0.931 12 S HN 0.458 nan 8.310 nan 0.000 0.440 13 T N 2.156 116.690 114.554 -0.034 0.000 2.665 13 T HA -0.148 4.202 4.350 0.000 0.000 0.268 13 T C 1.846 176.531 174.700 -0.024 0.000 1.035 13 T CA 1.703 63.786 62.100 -0.028 0.000 1.151 13 T CB -0.394 68.458 68.868 -0.027 0.000 0.862 13 T HN 0.492 nan 8.240 nan 0.000 0.438 14 K N 0.812 121.197 120.400 -0.025 0.000 2.032 14 K HA -0.114 4.206 4.320 0.000 0.000 0.209 14 K C 2.474 179.062 176.600 -0.020 0.000 1.048 14 K CA 1.268 57.542 56.287 -0.021 0.000 0.927 14 K CB -0.185 32.303 32.500 -0.021 0.000 0.712 14 K HN 0.264 nan 8.250 nan 0.000 0.441 15 K N 0.751 121.138 120.400 -0.022 0.000 2.032 15 K HA -0.171 4.149 4.320 0.000 0.000 0.209 15 K C 2.131 178.719 176.600 -0.020 0.000 1.048 15 K CA 1.410 57.685 56.287 -0.020 0.000 0.927 15 K CB -0.136 32.352 32.500 -0.020 0.000 0.712 15 K HN 0.150 nan 8.250 nan 0.000 0.441 16 A N 1.047 123.853 122.820 -0.023 0.000 1.902 16 A HA -0.145 4.175 4.320 0.000 0.000 0.217 16 A C 2.072 179.643 177.584 -0.023 0.000 1.181 16 A CA 1.562 53.584 52.037 -0.026 0.000 0.623 16 A CB -0.551 18.432 19.000 -0.028 0.000 0.818 16 A HN 0.346 nan 8.150 nan 0.000 0.443 17 I N -1.059 119.499 120.570 -0.019 0.000 2.202 17 I HA -0.241 3.930 4.170 0.000 0.000 0.242 17 I C 2.771 178.879 176.117 -0.015 0.000 1.091 17 I CA 1.258 62.548 61.300 -0.016 0.000 1.368 17 I CB -0.362 37.630 38.000 -0.014 0.000 1.058 17 I HN 0.256 nan 8.210 nan 0.000 0.410 18 R N 0.685 121.175 120.500 -0.016 0.000 2.083 18 R HA -0.190 4.151 4.340 0.000 0.000 0.237 18 R C 2.234 178.523 176.300 -0.019 0.000 1.137 18 R CA 1.640 57.729 56.100 -0.018 0.000 0.951 18 R CB -0.371 29.919 30.300 -0.016 0.000 0.851 18 R HN 0.471 nan 8.270 nan 0.000 0.434 19 E N 0.057 120.248 120.200 -0.015 0.000 2.051 19 E HA -0.139 4.211 4.350 0.000 0.000 0.192 19 E C 2.144 178.745 176.600 0.002 0.000 0.991 19 E CA 1.431 57.825 56.400 -0.010 0.000 0.799 19 E CB -0.006 29.686 29.700 -0.013 0.000 0.748 19 E HN 0.204 nan 8.360 nan 0.000 0.449 20 S N 1.152 116.848 115.700 -0.007 0.000 2.368 20 S HA -0.122 4.348 4.470 0.000 0.000 0.225 20 S C 1.662 176.294 174.600 0.054 0.000 1.030 20 S CA 0.929 59.137 58.200 0.014 0.000 0.999 20 S CB -0.244 62.950 63.200 -0.010 0.000 0.844 20 S HN 0.234 nan 8.310 nan 0.000 0.459 21 N N 1.355 120.062 118.700 0.012 0.000 2.166 21 N HA -0.125 4.615 4.740 0.000 0.000 0.186 21 N C 1.834 177.317 175.510 -0.045 0.000 1.019 21 N CA 1.094 54.140 53.050 -0.006 0.000 0.856 21 N CB -0.555 37.921 38.487 -0.018 0.000 0.993 21 N HN 0.388 nan 8.380 nan 0.000 0.426 22 Q N -0.047 119.706 119.800 -0.079 0.000 2.046 22 Q HA -0.118 4.222 4.340 0.000 0.000 0.200 22 Q C 1.937 177.726 176.000 -0.352 0.000 0.975 22 Q CA 1.250 56.918 55.803 -0.226 0.000 0.836 22 Q CB -0.609 28.017 28.738 -0.187 0.000 0.896 22 Q HN 0.457 nan 8.270 nan 0.000 0.428 23 Y N 0.641 120.804 120.300 -0.229 0.000 2.081 23 Y HA -0.283 4.267 4.550 0.000 0.000 0.280 23 Y C 2.164 178.022 175.900 -0.070 0.000 1.163 23 Y CA 2.451 60.486 58.100 -0.108 0.000 1.135 23 Y CB -0.690 37.753 38.460 -0.028 0.000 0.970 23 Y HN 0.191 nan 8.280 nan 0.000 0.498 24 T N 0.306 114.901 114.554 0.070 0.000 2.624 24 T HA -0.252 4.098 4.350 0.000 0.000 0.268 24 T C 1.367 176.031 174.700 -0.060 0.000 1.041 24 T CA 1.774 63.872 62.100 -0.004 0.000 1.159 24 T CB -0.580 68.310 68.868 0.036 0.000 0.863 24 T HN 0.371 nan 8.240 nan 0.000 0.434 25 D N 0.368 120.716 120.400 -0.086 0.000 2.116 25 D HA -0.103 4.537 4.640 0.000 0.000 0.193 25 D C 1.982 178.294 176.300 0.020 0.000 0.998 25 D CA 1.336 55.298 54.000 -0.063 0.000 0.836 25 D CB -0.577 40.155 40.800 -0.113 0.000 0.951 25 D HN 0.635 nan 8.370 nan 0.000 0.449 26 H N 0.155 119.188 119.070 -0.062 0.000 2.319 26 H HA -0.051 4.505 4.556 0.000 0.000 0.299 26 H C 0.947 176.239 175.328 -0.060 0.000 1.092 26 H CA 0.553 56.565 56.048 -0.061 0.000 1.302 26 H CB 0.215 29.912 29.762 -0.109 0.000 1.373 26 H HN -0.053 nan 8.280 nan 0.000 0.497 30 Q N 0.550 120.302 119.800 -0.079 0.000 2.061 30 Q HA -0.085 4.255 4.340 0.000 0.000 0.204 30 Q C 1.498 177.439 176.000 -0.099 0.000 0.984 30 Q CA 1.849 57.569 55.803 -0.137 0.000 0.846 30 Q CB 0.098 28.790 28.738 -0.076 0.000 0.902 30 Q HN 0.277 nan 8.270 nan 0.000 0.421 31 L N 1.089 122.280 121.223 -0.053 0.000 2.005 31 L HA -0.139 4.201 4.340 0.000 0.000 0.207 31 L C 2.045 178.892 176.870 -0.037 0.000 1.072 31 L CA 1.761 56.579 54.840 -0.037 0.000 0.744 31 L CB -0.687 41.361 42.059 -0.019 0.000 0.895 31 L HN 0.171 nan 8.230 nan 0.000 0.433 32 E N -0.734 119.449 120.200 -0.029 0.000 2.070 32 E HA -0.246 4.104 4.350 0.000 0.000 0.197 32 E C 1.922 178.493 176.600 -0.049 0.000 1.004 32 E CA 1.423 57.810 56.400 -0.022 0.000 0.805 32 E CB -0.073 29.633 29.700 0.009 0.000 0.744 32 E HN 0.449 nan 8.360 nan 0.000 0.451 33 N N 0.434 119.072 118.700 -0.103 0.000 2.142 33 N HA -0.153 4.587 4.740 0.000 0.000 0.186 33 N C 1.651 177.113 175.510 -0.080 0.000 1.023 33 N CA 0.804 53.785 53.050 -0.116 0.000 0.852 33 N CB -0.295 38.061 38.487 -0.219 0.000 0.998 33 N HN 0.097 nan 8.380 nan 0.000 0.424 34 R N 0.484 120.939 120.500 -0.076 0.000 2.113 34 R HA -0.153 4.187 4.340 0.000 0.000 0.244 34 R C 1.982 178.260 176.300 -0.037 0.000 1.142 34 R CA 1.326 57.395 56.100 -0.052 0.000 0.953 34 R CB -0.440 29.832 30.300 -0.046 0.000 0.860 34 R HN 0.155 nan 8.270 nan 0.000 0.438 35 L N 1.040 122.243 121.223 -0.032 0.000 2.141 35 L HA -0.104 4.236 4.340 0.000 0.000 0.209 35 L C 1.286 178.145 176.870 -0.019 0.000 1.094 35 L CA 1.842 56.669 54.840 -0.021 0.000 0.763 35 L CB -0.380 41.669 42.059 -0.016 0.000 0.908 35 L HN 0.136 nan 8.230 nan 0.000 0.437 36 D N -0.209 120.177 120.400 -0.024 0.000 2.117 36 D HA -0.168 4.472 4.640 0.000 0.000 0.197 36 D C 2.112 178.401 176.300 -0.019 0.000 0.987 36 D CA 1.143 55.132 54.000 -0.019 0.000 0.829 36 D CB 0.030 40.817 40.800 -0.022 0.000 0.961 36 D HN 0.371 nan 8.370 nan 0.000 0.460 37 K N 0.107 120.493 120.400 -0.024 0.000 2.097 37 K HA -0.009 4.311 4.320 0.000 0.000 0.205 37 K C 2.288 178.878 176.600 -0.017 0.000 1.050 37 K CA 0.323 56.597 56.287 -0.022 0.000 0.938 37 K CB -0.059 32.425 32.500 -0.027 0.000 0.718 37 K HN 0.164 nan 8.250 nan 0.000 0.442 38 L N 0.882 122.095 121.223 -0.016 0.000 2.056 38 L HA -0.190 4.150 4.340 0.000 0.000 0.207 38 L C 2.631 179.495 176.870 -0.010 0.000 1.078 38 L CA 1.296 56.128 54.840 -0.013 0.000 0.749 38 L CB -0.250 41.801 42.059 -0.013 0.000 0.901 38 L HN 0.288 nan 8.230 nan 0.000 0.433 39 E N 0.370 120.564 120.200 -0.010 0.000 2.072 39 E HA -0.214 4.136 4.350 0.000 0.000 0.190 39 E C 2.100 178.696 176.600 -0.007 0.000 0.982 39 E CA 0.932 57.327 56.400 -0.007 0.000 0.803 39 E CB 0.154 29.849 29.700 -0.007 0.000 0.755 39 E HN 0.359 nan 8.360 nan 0.000 0.453 40 K N 0.178 120.574 120.400 -0.008 0.000 2.097 40 K HA -0.102 4.218 4.320 0.000 0.000 0.205 40 K C 2.363 178.959 176.600 -0.007 0.000 1.050 40 K CA 1.188 57.471 56.287 -0.007 0.000 0.938 40 K CB -0.023 32.472 32.500 -0.008 0.000 0.718 40 K HN 0.062 nan 8.250 nan 0.000 0.442 41 R N 0.560 121.056 120.500 -0.008 0.000 2.075 41 R HA -0.109 4.231 4.340 0.000 0.000 0.232 41 R C 2.324 178.620 176.300 -0.006 0.000 1.126 41 R CA 0.922 57.017 56.100 -0.007 0.000 0.963 41 R CB -0.426 29.869 30.300 -0.008 0.000 0.858 41 R HN 0.083 nan 8.270 nan 0.000 0.435 42 L N 1.308 122.528 121.223 -0.006 0.000 1.955 42 L HA -0.188 4.152 4.340 0.000 0.000 0.213 42 L C 1.942 178.810 176.870 -0.004 0.000 1.072 42 L CA 1.813 56.651 54.840 -0.005 0.000 0.755 42 L CB -0.621 41.435 42.059 -0.005 0.000 0.888 42 L HN 0.142 nan 8.230 nan 0.000 0.432 43 L N -0.747 120.473 121.223 -0.004 0.000 2.079 43 L HA -0.253 4.087 4.340 0.000 0.000 0.210 43 L C 2.618 179.486 176.870 -0.003 0.000 1.081 43 L CA 1.574 56.412 54.840 -0.003 0.000 0.752 43 L CB -0.766 41.291 42.059 -0.003 0.000 0.896 43 L HN 0.311 nan 8.230 nan 0.000 0.433 44 K N 0.043 120.441 120.400 -0.004 0.000 2.057 44 K HA -0.171 4.149 4.320 0.000 0.000 0.207 44 K C 2.139 178.737 176.600 -0.003 0.000 1.049 44 K CA 1.098 57.383 56.287 -0.003 0.000 0.931 44 K CB -0.191 32.306 32.500 -0.004 0.000 0.714 44 K HN 0.261 nan 8.250 nan 0.000 0.440 45 L N 1.337 122.557 121.223 -0.003 0.000 2.046 45 L HA -0.182 4.158 4.340 0.000 0.000 0.208 45 L C 2.032 178.900 176.870 -0.003 0.000 1.077 45 L CA 1.505 56.343 54.840 -0.003 0.000 0.747 45 L CB -0.230 41.827 42.059 -0.003 0.000 0.896 45 L HN 0.248 nan 8.230 nan 0.000 0.432 46 L N -0.303 120.918 121.223 -0.003 0.000 2.072 46 L HA -0.116 4.224 4.340 0.000 0.000 0.205 46 L C 2.859 179.728 176.870 -0.002 0.000 1.079 46 L CA 0.961 55.800 54.840 -0.002 0.000 0.752 46 L CB -0.845 41.212 42.059 -0.002 0.000 0.906 46 L HN 0.265 nan 8.230 nan 0.000 0.436 47 A N 0.146 122.965 122.820 -0.002 0.000 2.024 47 A HA -0.203 4.117 4.320 0.000 0.000 0.220 47 A C 2.390 179.973 177.584 -0.002 0.000 1.164 47 A CA 2.118 54.154 52.037 -0.002 0.000 0.643 47 A CB -0.447 18.552 19.000 -0.002 0.000 0.806 47 A HN 0.531 nan 8.150 nan 0.000 0.451 48 S N -2.629 113.070 115.700 -0.002 0.000 2.559 48 S HA 0.362 4.832 4.470 0.000 0.000 0.226 48 S C 0.604 175.203 174.600 -0.002 0.000 1.000 48 S CA 0.528 58.727 58.200 -0.002 0.000 0.948 48 S CB -0.123 63.076 63.200 -0.002 0.000 0.870 48 S HN 0.489 nan 8.310 nan 0.000 0.497 49 S N 0.000 115.699 115.700 -0.002 0.000 2.498 49 S HA 0.000 4.470 4.470 0.000 0.000 0.327 49 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 49 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 49 S HN 0.000 nan 8.310 nan 0.000 0.517