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 1wq6_1_B DATA FIRST_RESID 11 DATA SEQUENCE DHRLTDREWA EEWKHLDHLL NCIXDXVEKT RRSLTVLRRC QEADREELNY DATA SEQUENCE WIRRYSDAE 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.382 176.300 0.137 0.000 2.045 11 D CA 0.000 54.015 54.000 0.024 0.000 0.868 11 D CB 0.000 40.814 40.800 0.023 0.000 0.688 12 H N 1.691 120.768 119.070 0.012 0.000 2.491 12 H HA 0.127 4.683 4.556 -0.000 0.000 0.290 12 H C 0.560 175.904 175.328 0.027 0.000 1.050 12 H CA 0.927 56.986 56.048 0.018 0.000 1.309 12 H CB 0.293 30.066 29.762 0.017 0.000 1.392 12 H HN 0.100 nan 8.280 nan 0.000 0.554 13 R N 1.000 121.583 120.500 0.138 0.000 2.490 13 R HA 0.226 4.565 4.340 -0.000 0.000 0.280 13 R C -0.176 176.172 176.300 0.079 0.000 1.077 13 R CA -0.221 55.929 56.100 0.083 0.000 1.065 13 R CB 0.977 31.302 30.300 0.042 0.000 1.003 13 R HN 0.119 nan 8.270 nan 0.000 0.470 14 L N 2.277 123.552 121.223 0.086 0.000 2.309 14 L HA 0.268 4.608 4.340 -0.000 0.000 0.282 14 L C 1.184 178.105 176.870 0.085 0.000 1.036 14 L CA -0.771 54.140 54.840 0.119 0.000 0.806 14 L CB 1.682 43.880 42.059 0.233 0.000 1.220 14 L HN 0.744 nan 8.230 nan 0.000 0.429 15 T N -2.497 112.109 114.554 0.086 0.000 2.680 15 T HA -0.011 4.339 4.350 -0.000 0.000 0.314 15 T C 0.763 175.539 174.700 0.126 0.000 1.045 15 T CA -0.492 61.650 62.100 0.071 0.000 1.025 15 T CB 0.811 69.718 68.868 0.064 0.000 1.000 15 T HN 0.511 nan 8.240 nan 0.000 0.535 16 D N -0.048 120.409 120.400 0.095 0.000 2.117 16 D HA -0.069 4.571 4.640 -0.000 0.000 0.197 16 D C 2.342 178.792 176.300 0.250 0.000 0.987 16 D CA 0.903 55.007 54.000 0.172 0.000 0.829 16 D CB -0.116 40.743 40.800 0.099 0.000 0.961 16 D HN 0.365 nan 8.370 nan 0.000 0.460 17 R N 0.770 121.366 120.500 0.160 0.000 2.081 17 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 17 R C 2.112 178.502 176.300 0.151 0.000 1.131 17 R CA 0.842 57.026 56.100 0.140 0.000 0.960 17 R CB -0.486 29.865 30.300 0.085 0.000 0.856 17 R HN 0.440 nan 8.270 nan 0.000 0.436 18 E N -1.215 119.075 120.200 0.150 0.000 2.153 18 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 18 E C 1.677 178.398 176.600 0.201 0.000 0.988 18 E CA 1.080 57.560 56.400 0.133 0.000 0.811 18 E CB -0.184 29.583 29.700 0.112 0.000 0.746 18 E HN 0.358 nan 8.360 nan 0.000 0.466 19 W N 1.089 122.438 121.300 0.081 0.000 2.441 19 W HA 0.038 4.698 4.660 -0.000 0.000 0.302 19 W C 2.374 179.052 176.519 0.265 0.000 1.191 19 W CA 1.492 58.925 57.345 0.148 0.000 1.327 19 W CB -0.313 29.250 29.460 0.171 0.000 1.128 19 W HN -0.014 nan 8.180 nan 0.000 0.522 20 A N 0.298 123.308 122.820 0.317 0.000 1.940 20 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 20 A C 1.832 179.467 177.584 0.085 0.000 1.176 20 A CA 1.927 54.054 52.037 0.151 0.000 0.631 20 A CB -0.696 18.413 19.000 0.181 0.000 0.814 20 A HN 0.298 nan 8.150 nan 0.000 0.446 21 E N -0.426 119.818 120.200 0.073 0.000 2.150 21 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 21 E C 1.901 178.499 176.600 -0.005 0.000 0.985 21 E CA 1.365 57.783 56.400 0.030 0.000 0.814 21 E CB -0.249 29.457 29.700 0.010 0.000 0.752 21 E HN 0.745 nan 8.360 nan 0.000 0.466 22 E N -0.052 120.104 120.200 -0.074 0.000 2.072 22 E HA -0.153 4.196 4.350 -0.000 0.000 0.191 22 E C 1.776 178.221 176.600 -0.260 0.000 0.985 22 E CA 1.158 57.448 56.400 -0.182 0.000 0.801 22 E CB -0.346 29.188 29.700 -0.277 0.000 0.750 22 E HN 0.273 nan 8.360 nan 0.000 0.452 23 W N 1.010 122.183 121.300 -0.213 0.000 2.363 23 W HA -0.047 4.613 4.660 -0.000 0.000 0.296 23 W C 2.386 178.841 176.519 -0.107 0.000 1.212 23 W CA 0.937 58.147 57.345 -0.225 0.000 1.260 23 W CB -0.092 29.133 29.460 -0.391 0.000 1.131 23 W HN 0.037 nan 8.180 nan 0.000 0.530 24 K N -0.288 120.193 120.400 0.135 0.000 2.026 24 K HA -0.263 4.057 4.320 -0.000 0.000 0.208 24 K C 1.858 178.537 176.600 0.132 0.000 1.048 24 K CA 2.027 58.380 56.287 0.110 0.000 0.929 24 K CB -0.485 32.062 32.500 0.078 0.000 0.713 24 K HN 0.240 nan 8.250 nan 0.000 0.439 25 H N 0.807 119.879 119.070 0.004 0.000 2.326 25 H HA -0.022 4.533 4.556 -0.000 0.000 0.301 25 H C 2.018 177.369 175.328 0.038 0.000 1.081 25 H CA 1.473 57.532 56.048 0.019 0.000 1.334 25 H CB -0.295 29.444 29.762 -0.039 0.000 1.385 25 H HN 0.075 nan 8.280 nan 0.000 0.504 26 L N 0.019 121.183 121.223 -0.098 0.000 2.013 26 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 26 L C 2.256 179.086 176.870 -0.067 0.000 1.073 26 L CA 2.069 56.811 54.840 -0.163 0.000 0.753 26 L CB -0.503 41.474 42.059 -0.137 0.000 0.890 26 L HN 0.426 nan 8.230 nan 0.000 0.432 27 D N -1.076 119.342 120.400 0.030 0.000 2.133 27 D HA -0.329 4.311 4.640 -0.000 0.000 0.192 27 D C 2.051 178.363 176.300 0.020 0.000 1.001 27 D CA 1.919 55.945 54.000 0.043 0.000 0.844 27 D CB 0.016 40.862 40.800 0.077 0.000 0.944 27 D HN 0.445 nan 8.370 nan 0.000 0.447 28 H N -0.630 118.412 119.070 -0.047 0.000 2.389 28 H HA 0.041 4.597 4.556 -0.000 0.000 0.299 28 H C 2.085 177.362 175.328 -0.086 0.000 1.081 28 H CA 1.393 57.413 56.048 -0.046 0.000 1.345 28 H CB -0.271 29.484 29.762 -0.013 0.000 1.393 28 H HN 0.196 nan 8.280 nan 0.000 0.520 29 L N -0.276 120.814 121.223 -0.222 0.000 2.093 29 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 29 L C 2.348 179.089 176.870 -0.216 0.000 1.085 29 L CA 0.945 55.622 54.840 -0.273 0.000 0.755 29 L CB -0.276 41.614 42.059 -0.281 0.000 0.904 29 L HN 0.331 nan 8.230 nan 0.000 0.435 30 L N -0.738 120.392 121.223 -0.155 0.000 2.109 30 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 30 L C 2.095 178.900 176.870 -0.108 0.000 1.086 30 L CA 1.274 56.052 54.840 -0.104 0.000 0.760 30 L CB -0.579 41.443 42.059 -0.062 0.000 0.910 30 L HN 0.334 nan 8.230 nan 0.000 0.437 31 N N -0.768 117.856 118.700 -0.127 0.000 2.120 31 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 31 N C 1.931 177.349 175.510 -0.154 0.000 1.024 31 N CA 1.427 54.405 53.050 -0.120 0.000 0.852 31 N CB -0.239 38.189 38.487 -0.099 0.000 1.003 31 N HN 0.302 nan 8.380 nan 0.000 0.424 32 C N 1.053 120.200 119.300 -0.255 0.000 2.429 32 C HA -0.011 4.449 4.460 -0.000 0.000 0.277 32 C C 1.692 176.604 174.990 -0.130 0.000 1.262 32 C CA -0.087 58.800 59.018 -0.219 0.000 1.733 32 C CB -0.788 26.773 27.740 -0.299 0.000 2.010 32 C HN 0.305 nan 8.230 nan 0.000 0.483 38 E N 1.212 121.401 120.200 -0.018 0.000 2.152 38 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 38 E C 1.834 178.427 176.600 -0.012 0.000 0.983 38 E CA 0.928 57.319 56.400 -0.014 0.000 0.818 38 E CB -0.037 29.655 29.700 -0.014 0.000 0.758 38 E HN 0.563 nan 8.360 nan 0.000 0.467 39 K N 0.261 120.653 120.400 -0.013 0.000 2.147 39 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 39 K C 2.138 178.733 176.600 -0.009 0.000 1.049 39 K CA 1.362 57.643 56.287 -0.010 0.000 0.936 39 K CB -0.078 32.415 32.500 -0.011 0.000 0.722 39 K HN 0.035 nan 8.250 nan 0.000 0.446 40 T N 0.635 115.183 114.554 -0.010 0.000 2.777 40 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 40 T C 1.815 176.511 174.700 -0.007 0.000 1.040 40 T CA 1.010 63.105 62.100 -0.009 0.000 1.141 40 T CB -0.077 68.785 68.868 -0.010 0.000 0.868 40 T HN 0.264 nan 8.240 nan 0.000 0.444 41 R N 0.756 121.251 120.500 -0.008 0.000 2.081 41 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 41 R C 2.558 178.855 176.300 -0.005 0.000 1.131 41 R CA 1.286 57.382 56.100 -0.006 0.000 0.960 41 R CB -0.081 30.215 30.300 -0.007 0.000 0.856 41 R HN 0.044 nan 8.270 nan 0.000 0.436 42 R N 0.430 120.927 120.500 -0.005 0.000 2.081 42 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 42 R C 2.199 178.497 176.300 -0.003 0.000 1.131 42 R CA 2.179 58.277 56.100 -0.004 0.000 0.960 42 R CB -1.018 29.280 30.300 -0.004 0.000 0.856 42 R HN 0.201 nan 8.270 nan 0.000 0.436 43 S N -0.228 115.470 115.700 -0.003 0.000 2.359 43 S HA -0.079 4.391 4.470 -0.000 0.000 0.224 43 S C 1.905 176.504 174.600 -0.001 0.000 1.035 43 S CA 1.480 59.678 58.200 -0.002 0.000 1.018 43 S CB -0.273 62.925 63.200 -0.003 0.000 0.876 43 S HN 0.430 nan 8.310 nan 0.000 0.448 44 L N 0.667 121.889 121.223 -0.002 0.000 2.201 44 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 44 L C 2.741 179.611 176.870 -0.000 0.000 1.105 44 L CA 1.341 56.181 54.840 -0.001 0.000 0.775 44 L CB -1.039 41.019 42.059 -0.002 0.000 0.913 44 L HN 0.346 nan 8.230 nan 0.000 0.440 45 T N -0.275 114.278 114.554 -0.001 0.000 2.684 45 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 45 T C 2.052 176.752 174.700 0.001 0.000 1.036 45 T CA 1.431 63.531 62.100 -0.000 0.000 1.148 45 T CB -0.197 68.670 68.868 -0.001 0.000 0.863 45 T HN 0.058 nan 8.240 nan 0.000 0.436 46 V N 1.547 121.462 119.914 0.001 0.000 2.255 46 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 46 V C 2.516 178.612 176.094 0.003 0.000 1.051 46 V CA 1.665 63.966 62.300 0.002 0.000 1.018 46 V CB -0.713 31.111 31.823 0.001 0.000 0.641 46 V HN 0.438 nan 8.190 nan 0.000 0.445 47 L N -0.514 120.710 121.223 0.003 0.000 2.079 47 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 47 L C 2.725 179.598 176.870 0.005 0.000 1.081 47 L CA 1.993 56.835 54.840 0.004 0.000 0.752 47 L CB -0.516 41.545 42.059 0.003 0.000 0.896 47 L HN 0.305 nan 8.230 nan 0.000 0.433 48 R N -0.345 120.158 120.500 0.004 0.000 2.073 48 R HA -0.096 4.244 4.340 -0.000 0.000 0.229 48 R C 2.504 178.808 176.300 0.006 0.000 1.120 48 R CA 0.658 56.761 56.100 0.005 0.000 0.967 48 R CB 0.030 30.332 30.300 0.004 0.000 0.862 48 R HN 0.113 nan 8.270 nan 0.000 0.436 49 R N 0.610 121.113 120.500 0.005 0.000 2.103 49 R HA -0.180 4.159 4.340 -0.000 0.000 0.242 49 R C 2.403 178.708 176.300 0.008 0.000 1.142 49 R CA 1.421 57.525 56.100 0.006 0.000 0.960 49 R CB -1.727 28.576 30.300 0.004 0.000 0.858 49 R HN 0.407 nan 8.270 nan 0.000 0.439 50 C N 1.184 120.490 119.300 0.009 0.000 2.429 50 C HA -0.065 4.394 4.460 -0.000 0.000 0.277 50 C C 2.757 177.757 174.990 0.016 0.000 1.262 50 C CA 0.885 59.910 59.018 0.012 0.000 1.733 50 C CB -0.710 27.036 27.740 0.011 0.000 2.010 50 C HN 0.467 nan 8.230 nan 0.000 0.483 51 Q N 0.715 120.523 119.800 0.014 0.000 2.061 51 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 51 Q C 2.042 178.053 176.000 0.020 0.000 0.984 51 Q CA 2.254 58.067 55.803 0.016 0.000 0.846 51 Q CB -0.436 28.310 28.738 0.013 0.000 0.902 51 Q HN 0.785 nan 8.270 nan 0.000 0.421 52 E N -0.195 120.015 120.200 0.016 0.000 2.072 52 E HA -0.114 4.235 4.350 -0.000 0.000 0.191 52 E C 1.919 178.532 176.600 0.021 0.000 0.985 52 E CA 0.916 57.326 56.400 0.017 0.000 0.801 52 E CB -0.096 29.610 29.700 0.011 0.000 0.750 52 E HN 0.454 nan 8.360 nan 0.000 0.452 53 A N 1.514 124.345 122.820 0.019 0.000 1.930 53 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 53 A C 1.668 179.275 177.584 0.040 0.000 1.175 53 A CA 1.543 53.594 52.037 0.023 0.000 0.627 53 A CB -0.308 18.703 19.000 0.017 0.000 0.815 53 A HN 0.087 nan 8.150 nan 0.000 0.443 54 D N -0.576 119.850 120.400 0.042 0.000 2.123 54 D HA -0.158 4.481 4.640 -0.000 0.000 0.196 54 D C 2.103 178.446 176.300 0.072 0.000 0.992 54 D CA 1.466 55.501 54.000 0.058 0.000 0.833 54 D CB -0.212 40.614 40.800 0.044 0.000 0.954 54 D HN 0.348 nan 8.370 nan 0.000 0.455 55 R N 1.357 121.889 120.500 0.055 0.000 2.092 55 R HA -0.054 4.286 4.340 -0.000 0.000 0.231 55 R C 1.856 178.198 176.300 0.069 0.000 1.119 55 R CA 1.257 57.391 56.100 0.057 0.000 0.970 55 R CB -0.300 30.023 30.300 0.039 0.000 0.864 55 R HN 0.209 nan 8.270 nan 0.000 0.440 56 E N 0.091 120.325 120.200 0.058 0.000 2.028 56 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 56 E C 1.835 178.492 176.600 0.095 0.000 0.988 56 E CA 1.316 57.749 56.400 0.054 0.000 0.799 56 E CB -0.153 29.558 29.700 0.019 0.000 0.755 56 E HN 0.499 nan 8.360 nan 0.000 0.447 57 E N 0.705 120.973 120.200 0.114 0.000 2.097 57 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 57 E C 2.231 179.035 176.600 0.340 0.000 1.000 57 E CA 0.845 57.378 56.400 0.221 0.000 0.804 57 E CB -0.031 29.805 29.700 0.225 0.000 0.740 57 E HN 0.059 nan 8.360 nan 0.000 0.454 58 L N 1.704 123.068 121.223 0.236 0.000 1.989 58 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 58 L C 1.687 178.671 176.870 0.191 0.000 1.071 58 L CA 1.904 56.873 54.840 0.215 0.000 0.749 58 L CB -0.666 41.469 42.059 0.128 0.000 0.890 58 L HN 0.100 nan 8.230 nan 0.000 0.431 59 N N -1.386 117.398 118.700 0.139 0.000 2.223 59 N HA -0.239 4.501 4.740 -0.000 0.000 0.185 59 N C 1.805 177.372 175.510 0.094 0.000 1.016 59 N CA 1.552 54.663 53.050 0.101 0.000 0.863 59 N CB -0.560 37.972 38.487 0.075 0.000 0.983 59 N HN 0.552 nan 8.380 nan 0.000 0.429 60 Y N 0.071 120.347 120.300 -0.040 0.000 2.133 60 Y HA -0.171 4.378 4.550 -0.000 0.000 0.287 60 Y C 1.809 177.562 175.900 -0.244 0.000 1.134 60 Y CA 1.474 59.462 58.100 -0.188 0.000 1.133 60 Y CB -0.735 37.534 38.460 -0.318 0.000 0.987 60 Y HN 0.016 nan 8.280 nan 0.000 0.502 61 W N 0.275 121.576 121.300 0.000 0.000 2.374 61 W HA -0.159 4.501 4.660 -0.000 0.000 0.288 61 W C 2.344 178.827 176.519 -0.060 0.000 1.218 61 W CA 1.346 58.642 57.345 -0.083 0.000 1.245 61 W CB -0.452 29.035 29.460 0.044 0.000 1.126 61 W HN 0.051 nan 8.180 nan 0.000 0.545 62 I N 0.045 120.712 120.570 0.162 0.000 2.142 62 I HA -0.332 3.838 4.170 -0.000 0.000 0.240 62 I C 2.663 178.817 176.117 0.061 0.000 1.078 62 I CA 1.434 62.804 61.300 0.118 0.000 1.343 62 I CB -0.581 37.468 38.000 0.081 0.000 1.046 62 I HN -0.126 nan 8.210 nan 0.000 0.405 63 R N 1.307 121.781 120.500 -0.043 0.000 2.112 63 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 63 R C 2.396 178.595 176.300 -0.168 0.000 1.137 63 R CA 1.705 57.739 56.100 -0.110 0.000 0.944 63 R CB -0.472 29.738 30.300 -0.151 0.000 0.857 63 R HN 0.138 nan 8.270 nan 0.000 0.435 64 R N -0.692 119.606 120.500 -0.336 0.000 2.136 64 R HA -0.245 4.095 4.340 -0.000 0.000 0.242 64 R C 2.280 178.567 176.300 -0.022 0.000 1.131 64 R CA 2.272 58.223 56.100 -0.248 0.000 0.937 64 R CB -1.314 28.739 30.300 -0.412 0.000 0.863 64 R HN 0.422 nan 8.270 nan 0.000 0.435 65 Y N 1.221 121.534 120.300 0.022 0.000 2.128 65 Y HA -0.278 4.272 4.550 -0.000 0.000 0.284 65 Y C 2.868 178.770 175.900 0.003 0.000 1.154 65 Y CA 2.245 60.368 58.100 0.038 0.000 1.149 65 Y CB -0.481 38.015 38.460 0.059 0.000 0.976 65 Y HN 0.152 nan 8.280 nan 0.000 0.505 66 S N -0.438 115.301 115.700 0.065 0.000 2.399 66 S HA -0.190 4.280 4.470 -0.000 0.000 0.231 66 S C 1.720 176.271 174.600 -0.082 0.000 1.022 66 S CA 1.767 59.968 58.200 0.001 0.000 0.983 66 S CB -0.500 62.727 63.200 0.045 0.000 0.803 66 S HN 0.565 nan 8.310 nan 0.000 0.480 67 D N 1.574 121.917 120.400 -0.095 0.000 2.144 67 D HA 0.104 4.744 4.640 -0.000 0.000 0.200 67 D C 1.255 177.483 176.300 -0.121 0.000 0.978 67 D CA 1.246 55.189 54.000 -0.095 0.000 0.833 67 D CB -0.407 40.336 40.800 -0.095 0.000 0.961 67 D HN 0.502 nan 8.370 nan 0.000 0.470 68 A N 1.047 123.762 122.820 -0.176 0.000 3.135 68 A HA 0.204 4.524 4.320 -0.000 0.000 0.253 68 A C 0.498 177.873 177.584 -0.349 0.000 1.638 68 A CA -0.170 51.734 52.037 -0.221 0.000 1.295 68 A CB -0.435 18.450 19.000 -0.191 0.000 1.106 68 A HN -0.008 nan 8.150 nan 0.000 0.648 69 E N 0.000 120.055 120.200 -0.242 0.000 0.000 69 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 69 E CA 0.000 56.280 56.400 -0.199 0.000 0.000 69 E CB 0.000 29.644 29.700 -0.094 0.000 0.000 69 E HN 0.000 nan 8.360 nan 0.000 0.000