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_A 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 0.000 176.185 176.300 -0.191 0.000 2.045 11 D CA 0.000 53.972 54.000 -0.046 0.000 0.868 11 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 12 H N 0.704 119.764 119.070 -0.017 0.000 2.539 12 H HA 0.323 4.879 4.556 -0.000 0.000 0.269 12 H C 0.450 175.748 175.328 -0.050 0.000 0.980 12 H CA 0.341 56.368 56.048 -0.035 0.000 1.152 12 H CB 0.216 29.959 29.762 -0.031 0.000 1.407 12 H HN 0.248 nan 8.280 nan 0.000 0.564 13 R N 1.041 121.561 120.500 0.034 0.000 2.490 13 R HA 0.281 4.621 4.340 -0.000 0.000 0.278 13 R C -0.702 175.566 176.300 -0.054 0.000 1.069 13 R CA -0.551 55.557 56.100 0.012 0.000 1.080 13 R CB 0.856 31.212 30.300 0.093 0.000 1.030 13 R HN 0.031 nan 8.270 nan 0.000 0.491 14 L N 2.054 123.178 121.223 -0.164 0.000 2.439 14 L HA 0.184 4.524 4.340 -0.000 0.000 0.269 14 L C 1.155 178.002 176.870 -0.039 0.000 1.179 14 L CA -0.688 53.995 54.840 -0.262 0.000 0.828 14 L CB 0.786 42.386 42.059 -0.765 0.000 1.106 14 L HN 0.860 nan 8.230 nan 0.000 0.467 15 T N -2.636 111.908 114.554 -0.018 0.000 2.701 15 T HA 0.005 4.355 4.350 -0.000 0.000 0.303 15 T C 0.768 175.581 174.700 0.188 0.000 1.030 15 T CA -0.525 61.620 62.100 0.075 0.000 1.010 15 T CB 0.722 69.610 68.868 0.034 0.000 1.007 15 T HN 0.556 nan 8.240 nan 0.000 0.532 16 D N -0.112 120.402 120.400 0.191 0.000 2.104 16 D HA -0.100 4.540 4.640 -0.000 0.000 0.194 16 D C 2.192 178.625 176.300 0.220 0.000 0.994 16 D CA 1.314 55.453 54.000 0.232 0.000 0.830 16 D CB -0.332 40.555 40.800 0.145 0.000 0.959 16 D HN 0.646 nan 8.370 nan 0.000 0.452 17 R N 0.831 121.411 120.500 0.133 0.000 2.091 17 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 17 R C 2.029 178.385 176.300 0.092 0.000 1.136 17 R CA 1.384 57.546 56.100 0.104 0.000 0.959 17 R CB 0.015 30.348 30.300 0.056 0.000 0.856 17 R HN 0.214 nan 8.270 nan 0.000 0.437 18 E N -0.926 119.297 120.200 0.037 0.000 2.118 18 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 18 E C 1.722 178.300 176.600 -0.038 0.000 0.992 18 E CA 1.552 57.922 56.400 -0.050 0.000 0.804 18 E CB -0.175 29.431 29.700 -0.157 0.000 0.741 18 E HN 0.503 nan 8.360 nan 0.000 0.458 19 W N 0.627 121.942 121.300 0.025 0.000 2.379 19 W HA -0.121 4.539 4.660 -0.000 0.000 0.307 19 W C 2.640 179.237 176.519 0.130 0.000 1.200 19 W CA 0.849 58.214 57.345 0.033 0.000 1.297 19 W CB -0.109 29.435 29.460 0.141 0.000 1.140 19 W HN 0.073 nan 8.180 nan 0.000 0.507 20 A N 0.456 123.542 122.820 0.442 0.000 1.908 20 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 20 A C 1.649 179.393 177.584 0.268 0.000 1.181 20 A CA 2.089 54.346 52.037 0.366 0.000 0.627 20 A CB -0.872 18.271 19.000 0.239 0.000 0.818 20 A HN 0.397 nan 8.150 nan 0.000 0.445 21 E N -0.492 119.803 120.200 0.159 0.000 2.058 21 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 21 E C 2.096 178.757 176.600 0.102 0.000 0.997 21 E CA 1.218 57.677 56.400 0.098 0.000 0.801 21 E CB -0.140 29.574 29.700 0.023 0.000 0.746 21 E HN 0.502 nan 8.360 nan 0.000 0.450 22 E N 0.058 120.275 120.200 0.028 0.000 2.049 22 E HA -0.205 4.145 4.350 -0.000 0.000 0.198 22 E C 1.819 178.424 176.600 0.008 0.000 1.007 22 E CA 1.227 57.593 56.400 -0.057 0.000 0.809 22 E CB -0.411 29.110 29.700 -0.299 0.000 0.749 22 E HN 0.458 nan 8.360 nan 0.000 0.450 23 W N 1.105 122.519 121.300 0.190 0.000 2.436 23 W HA -0.127 4.533 4.660 -0.000 0.000 0.284 23 W C 2.474 179.063 176.519 0.116 0.000 1.225 23 W CA 0.688 58.119 57.345 0.142 0.000 1.271 23 W CB -0.101 29.435 29.460 0.127 0.000 1.114 23 W HN 0.054 nan 8.180 nan 0.000 0.559 24 K N 0.350 120.954 120.400 0.340 0.000 2.097 24 K HA -0.248 4.072 4.320 -0.000 0.000 0.205 24 K C 1.861 178.612 176.600 0.253 0.000 1.050 24 K CA 2.010 58.445 56.287 0.246 0.000 0.938 24 K CB -1.094 31.517 32.500 0.184 0.000 0.718 24 K HN 0.366 nan 8.250 nan 0.000 0.442 25 H N -0.021 119.117 119.070 0.113 0.000 2.387 25 H HA -0.072 4.484 4.556 -0.000 0.000 0.299 25 H C 1.817 177.227 175.328 0.136 0.000 1.090 25 H CA 1.610 57.714 56.048 0.092 0.000 1.332 25 H CB 0.096 29.873 29.762 0.026 0.000 1.386 25 H HN 0.200 nan 8.280 nan 0.000 0.516 26 L N 0.278 121.493 121.223 -0.012 0.000 2.017 26 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 26 L C 2.445 179.344 176.870 0.049 0.000 1.073 26 L CA 1.707 56.511 54.840 -0.060 0.000 0.745 26 L CB -0.457 41.641 42.059 0.065 0.000 0.894 26 L HN 0.354 nan 8.230 nan 0.000 0.432 27 D N -0.875 119.609 120.400 0.140 0.000 2.123 27 D HA -0.291 4.349 4.640 -0.000 0.000 0.196 27 D C 2.083 178.451 176.300 0.113 0.000 0.992 27 D CA 1.468 55.543 54.000 0.125 0.000 0.833 27 D CB 0.085 40.973 40.800 0.146 0.000 0.954 27 D HN 0.338 nan 8.370 nan 0.000 0.455 28 H N -0.883 118.232 119.070 0.075 0.000 2.352 28 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 28 H C 1.835 177.194 175.328 0.051 0.000 1.097 28 H CA 1.411 57.504 56.048 0.075 0.000 1.311 28 H CB -0.243 29.591 29.762 0.120 0.000 1.377 28 H HN 0.114 nan 8.280 nan 0.000 0.504 29 L N 0.297 121.538 121.223 0.031 0.000 2.042 29 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 29 L C 2.487 179.307 176.870 -0.083 0.000 1.076 29 L CA 1.414 56.223 54.840 -0.052 0.000 0.749 29 L CB -1.139 40.882 42.059 -0.064 0.000 0.893 29 L HN 0.434 nan 8.230 nan 0.000 0.432 30 L N -0.806 120.390 121.223 -0.046 0.000 2.093 30 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 30 L C 2.258 179.094 176.870 -0.056 0.000 1.085 30 L CA 0.812 55.631 54.840 -0.035 0.000 0.755 30 L CB -0.620 41.437 42.059 -0.004 0.000 0.904 30 L HN 0.343 nan 8.230 nan 0.000 0.435 31 N N -0.264 118.389 118.700 -0.078 0.000 2.104 31 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 31 N C 1.910 177.338 175.510 -0.138 0.000 1.024 31 N CA 1.538 54.530 53.050 -0.096 0.000 0.853 31 N CB -0.799 37.635 38.487 -0.087 0.000 1.008 31 N HN 0.325 nan 8.380 nan 0.000 0.424 32 C N 1.173 120.333 119.300 -0.234 0.000 2.413 32 C HA -0.017 4.443 4.460 -0.000 0.000 0.276 32 C C 1.801 176.739 174.990 -0.088 0.000 1.248 32 C CA -0.319 58.591 59.018 -0.181 0.000 1.742 32 C CB -0.821 26.795 27.740 -0.207 0.000 2.017 32 C HN 0.298 nan 8.230 nan 0.000 0.481 38 E N 1.203 121.399 120.200 -0.007 0.000 2.285 38 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 38 E C 1.897 178.495 176.600 -0.003 0.000 0.997 38 E CA 1.507 57.905 56.400 -0.005 0.000 0.845 38 E CB 0.070 29.768 29.700 -0.004 0.000 0.782 38 E HN 0.537 nan 8.360 nan 0.000 0.491 39 K N -0.615 119.783 120.400 -0.004 0.000 2.097 39 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 39 K C 1.716 178.315 176.600 -0.001 0.000 1.050 39 K CA 1.649 57.935 56.287 -0.002 0.000 0.938 39 K CB -0.048 32.450 32.500 -0.002 0.000 0.718 39 K HN 0.085 nan 8.250 nan 0.000 0.442 40 T N 0.576 115.129 114.554 -0.002 0.000 2.746 40 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 40 T C 1.811 176.511 174.700 -0.001 0.000 1.039 40 T CA 1.312 63.412 62.100 -0.001 0.000 1.142 40 T CB -0.147 68.720 68.868 -0.001 0.000 0.866 40 T HN 0.295 nan 8.240 nan 0.000 0.444 41 R N 0.472 120.971 120.500 -0.001 0.000 2.096 41 R HA 0.020 4.360 4.340 -0.000 0.000 0.235 41 R C 2.745 179.045 176.300 -0.000 0.000 1.127 41 R CA 1.025 57.125 56.100 -0.001 0.000 0.968 41 R CB 0.019 30.318 30.300 -0.001 0.000 0.861 41 R HN 0.292 nan 8.270 nan 0.000 0.440 42 R N -0.585 119.915 120.500 -0.000 0.000 2.075 42 R HA 0.080 4.420 4.340 -0.000 0.000 0.226 42 R C 2.213 178.513 176.300 0.000 0.000 1.114 42 R CA 1.022 57.122 56.100 0.000 0.000 0.972 42 R CB -0.563 29.737 30.300 0.000 0.000 0.869 42 R HN 0.077 nan 8.270 nan 0.000 0.437 43 S N 1.810 117.510 115.700 0.001 0.000 2.387 43 S HA -0.060 4.410 4.470 -0.000 0.000 0.230 43 S C 2.085 176.686 174.600 0.001 0.000 1.035 43 S CA 1.055 59.256 58.200 0.001 0.000 1.014 43 S CB -0.219 62.981 63.200 0.001 0.000 0.836 43 S HN 0.209 nan 8.310 nan 0.000 0.466 44 L N 0.568 121.791 121.223 0.001 0.000 2.156 44 L HA -0.074 4.265 4.340 -0.000 0.000 0.208 44 L C 2.619 179.490 176.870 0.001 0.000 1.095 44 L CA 0.961 55.801 54.840 0.001 0.000 0.770 44 L CB -0.890 41.169 42.059 0.001 0.000 0.914 44 L HN 0.274 nan 8.230 nan 0.000 0.439 45 T N -0.419 114.135 114.554 0.001 0.000 2.708 45 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 45 T C 1.988 176.688 174.700 0.000 0.000 1.037 45 T CA 1.423 63.523 62.100 0.000 0.000 1.146 45 T CB -0.112 68.756 68.868 -0.000 0.000 0.865 45 T HN 0.060 nan 8.240 nan 0.000 0.435 46 V N 1.350 121.265 119.914 0.000 0.000 2.407 46 V HA -0.084 4.036 4.120 -0.000 0.000 0.248 46 V C 2.344 178.438 176.094 0.001 0.000 1.055 46 V CA 1.346 63.646 62.300 0.000 0.000 1.049 46 V CB -0.582 31.242 31.823 0.001 0.000 0.662 46 V HN 0.393 nan 8.190 nan 0.000 0.455 47 L N 0.009 121.233 121.223 0.002 0.000 2.109 47 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 47 L C 2.705 179.577 176.870 0.003 0.000 1.086 47 L CA 1.637 56.478 54.840 0.003 0.000 0.760 47 L CB -0.311 41.749 42.059 0.003 0.000 0.910 47 L HN 0.212 nan 8.230 nan 0.000 0.437 48 R N -0.112 120.389 120.500 0.002 0.000 2.091 48 R HA -0.247 4.093 4.340 -0.000 0.000 0.238 48 R C 2.524 178.825 176.300 0.002 0.000 1.136 48 R CA 1.841 57.943 56.100 0.003 0.000 0.959 48 R CB -0.372 29.929 30.300 0.002 0.000 0.856 48 R HN 0.324 nan 8.270 nan 0.000 0.437 49 R N 0.047 120.547 120.500 0.001 0.000 2.094 49 R HA -0.195 4.145 4.340 -0.000 0.000 0.239 49 R C 2.172 178.471 176.300 -0.000 0.000 1.137 49 R CA 2.237 58.336 56.100 -0.001 0.000 0.943 49 R CB -0.629 29.669 30.300 -0.003 0.000 0.850 49 R HN 0.398 nan 8.270 nan 0.000 0.433 50 C N 0.350 119.650 119.300 0.001 0.000 2.425 50 C HA -0.090 4.370 4.460 -0.000 0.000 0.277 50 C C 2.732 177.726 174.990 0.007 0.000 1.280 50 C CA 0.836 59.857 59.018 0.004 0.000 1.744 50 C CB -0.879 26.863 27.740 0.005 0.000 1.989 50 C HN 0.625 nan 8.230 nan 0.000 0.491 51 Q N 0.533 120.337 119.800 0.007 0.000 2.079 51 Q HA -0.211 4.129 4.340 -0.000 0.000 0.200 51 Q C 2.154 178.161 176.000 0.011 0.000 0.974 51 Q CA 1.688 57.497 55.803 0.010 0.000 0.840 51 Q CB -0.115 28.629 28.738 0.009 0.000 0.898 51 Q HN 0.658 nan 8.270 nan 0.000 0.430 52 E N 0.036 120.240 120.200 0.007 0.000 2.153 52 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 52 E C 1.538 178.141 176.600 0.004 0.000 0.988 52 E CA 1.334 57.738 56.400 0.006 0.000 0.811 52 E CB -0.204 29.497 29.700 0.002 0.000 0.746 52 E HN 0.418 nan 8.360 nan 0.000 0.466 53 A N 0.473 123.294 122.820 0.001 0.000 1.898 53 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 53 A C 1.952 179.541 177.584 0.009 0.000 1.181 53 A CA 1.769 53.803 52.037 -0.006 0.000 0.620 53 A CB -0.649 18.346 19.000 -0.007 0.000 0.819 53 A HN 0.265 nan 8.150 nan 0.000 0.442 54 D N -0.612 119.802 120.400 0.023 0.000 2.097 54 D HA -0.091 4.549 4.640 -0.000 0.000 0.197 54 D C 2.257 178.589 176.300 0.054 0.000 0.984 54 D CA 1.043 55.069 54.000 0.044 0.000 0.826 54 D CB -0.241 40.582 40.800 0.039 0.000 0.973 54 D HN 0.394 nan 8.370 nan 0.000 0.460 55 R N 0.395 120.918 120.500 0.038 0.000 2.083 55 R HA -0.112 4.228 4.340 -0.000 0.000 0.237 55 R C 1.927 178.257 176.300 0.049 0.000 1.137 55 R CA 1.060 57.185 56.100 0.042 0.000 0.951 55 R CB -0.089 30.228 30.300 0.028 0.000 0.851 55 R HN 0.186 nan 8.270 nan 0.000 0.434 56 E N 0.288 120.508 120.200 0.033 0.000 2.216 56 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 56 E C 1.690 178.314 176.600 0.040 0.000 0.988 56 E CA 0.674 57.091 56.400 0.028 0.000 0.834 56 E CB 0.013 29.712 29.700 -0.001 0.000 0.772 56 E HN 0.439 nan 8.360 nan 0.000 0.479 57 E N 0.654 120.877 120.200 0.038 0.000 2.106 57 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 57 E C 2.103 178.842 176.600 0.233 0.000 0.984 57 E CA 0.451 56.886 56.400 0.058 0.000 0.806 57 E CB -0.001 29.752 29.700 0.088 0.000 0.750 57 E HN 0.079 nan 8.360 nan 0.000 0.458 58 L N 1.831 123.185 121.223 0.219 0.000 2.013 58 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 58 L C 1.631 178.620 176.870 0.199 0.000 1.073 58 L CA 1.916 56.894 54.840 0.231 0.000 0.753 58 L CB -0.717 41.425 42.059 0.138 0.000 0.890 58 L HN 0.121 nan 8.230 nan 0.000 0.432 59 N N -1.317 117.466 118.700 0.137 0.000 2.188 59 N HA -0.242 4.498 4.740 -0.000 0.000 0.184 59 N C 1.842 177.417 175.510 0.110 0.000 1.018 59 N CA 1.657 54.768 53.050 0.102 0.000 0.858 59 N CB -0.605 37.924 38.487 0.070 0.000 0.989 59 N HN 0.616 nan 8.380 nan 0.000 0.426 60 Y N -0.137 120.135 120.300 -0.048 0.000 2.128 60 Y HA -0.210 4.340 4.550 -0.000 0.000 0.284 60 Y C 2.014 177.826 175.900 -0.147 0.000 1.154 60 Y CA 1.690 59.690 58.100 -0.168 0.000 1.149 60 Y CB -0.582 37.669 38.460 -0.348 0.000 0.976 60 Y HN 0.051 nan 8.280 nan 0.000 0.505 61 W N 0.098 121.435 121.300 0.062 0.000 2.409 61 W HA -0.103 4.557 4.660 0.000 0.000 0.299 61 W C 2.368 178.877 176.519 -0.017 0.000 1.203 61 W CA 1.016 58.341 57.345 -0.033 0.000 1.298 61 W CB -0.268 29.240 29.460 0.080 0.000 1.127 61 W HN 0.014 nan 8.180 nan 0.000 0.528 62 I N 0.470 121.176 120.570 0.227 0.000 2.151 62 I HA -0.388 3.782 4.170 -0.000 0.000 0.243 62 I C 2.469 178.658 176.117 0.121 0.000 1.080 62 I CA 1.522 62.910 61.300 0.148 0.000 1.339 62 I CB -0.505 37.555 38.000 0.102 0.000 1.039 62 I HN 0.004 nan 8.210 nan 0.000 0.409 63 R N 0.136 120.658 120.500 0.037 0.000 2.075 63 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 63 R C 2.428 178.700 176.300 -0.046 0.000 1.126 63 R CA 0.953 57.047 56.100 -0.010 0.000 0.963 63 R CB -0.358 29.916 30.300 -0.043 0.000 0.858 63 R HN 0.370 nan 8.270 nan 0.000 0.435 64 R N -0.280 120.137 120.500 -0.139 0.000 2.096 64 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 64 R C 2.117 178.430 176.300 0.023 0.000 1.127 64 R CA 1.460 57.479 56.100 -0.135 0.000 0.968 64 R CB -0.341 29.783 30.300 -0.294 0.000 0.861 64 R HN 0.257 nan 8.270 nan 0.000 0.440 65 Y N 1.392 121.699 120.300 0.011 0.000 2.114 65 Y HA -0.266 4.284 4.550 -0.000 0.000 0.284 65 Y C 2.439 178.345 175.900 0.009 0.000 1.143 65 Y CA 2.036 60.157 58.100 0.035 0.000 1.135 65 Y CB -0.156 38.339 38.460 0.058 0.000 0.980 65 Y HN -0.020 nan 8.280 nan 0.000 0.499 66 S N -0.156 115.626 115.700 0.137 0.000 2.359 66 S HA -0.282 4.188 4.470 -0.000 0.000 0.224 66 S C 1.694 176.268 174.600 -0.043 0.000 1.035 66 S CA 1.630 59.853 58.200 0.039 0.000 1.018 66 S CB -0.736 62.502 63.200 0.064 0.000 0.876 66 S HN 0.663 nan 8.310 nan 0.000 0.448 67 D N 1.783 122.157 120.400 -0.044 0.000 2.149 67 D HA -0.087 4.553 4.640 -0.000 0.000 0.198 67 D C 1.811 178.061 176.300 -0.084 0.000 0.990 67 D CA 1.289 55.254 54.000 -0.058 0.000 0.839 67 D CB -0.332 40.433 40.800 -0.058 0.000 0.948 67 D HN 0.378 nan 8.370 nan 0.000 0.460 68 A N -0.686 122.059 122.820 -0.124 0.000 2.168 68 A HA 0.119 4.439 4.320 -0.000 0.000 0.215 68 A C 0.460 177.923 177.584 -0.201 0.000 1.152 68 A CA 1.052 52.996 52.037 -0.155 0.000 0.716 68 A CB -0.363 18.533 19.000 -0.173 0.000 0.794 68 A HN 0.417 nan 8.150 nan 0.000 0.465 69 E N 0.000 120.064 120.200 -0.226 0.000 0.000 69 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 69 E CA 0.000 56.273 56.400 -0.212 0.000 0.000 69 E CB 0.000 29.633 29.700 -0.111 0.000 0.000 69 E HN 0.000 nan 8.360 nan 0.000 0.000