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 2wrr_1_4 DATA FIRST_RESID 4 DATA SEQUENCE GIHPKLVPAR IICGCGNVIE TYSTKPEIYV EVCSKCHPFY TGQQR 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.514 174.900 -0.643 0.000 0.946 4 G CA 0.000 45.015 45.100 -0.142 0.000 0.502 5 I N 0.290 120.269 120.570 -0.985 0.000 2.595 5 I HA 0.604 4.774 4.170 -0.000 0.000 0.275 5 I C -0.743 175.054 176.117 -0.534 0.000 1.092 5 I CA -1.071 59.873 61.300 -0.593 0.000 1.145 5 I CB -0.858 37.017 38.000 -0.209 0.000 1.276 5 I HN 0.080 nan 8.210 nan 0.000 0.497 6 H N 5.033 124.104 119.070 0.003 0.000 3.038 6 H HA 0.662 5.218 4.556 -0.000 0.000 0.289 6 H C -2.183 173.148 175.328 0.005 0.000 1.510 6 H CA -1.098 54.952 56.048 0.003 0.000 1.227 6 H CB 0.025 29.788 29.762 0.003 0.000 1.880 6 H HN 0.180 nan 8.280 nan 0.000 0.594 7 P HA 0.140 nan 4.420 nan 0.000 0.272 7 P C 0.873 178.225 177.300 0.086 0.000 1.276 7 P CA 0.506 63.658 63.100 0.086 0.000 0.871 7 P CB 1.369 33.106 31.700 0.062 0.000 1.313 8 K N -1.185 119.287 120.400 0.121 0.000 10.370 8 K HA -0.184 4.136 4.320 -0.000 0.000 0.516 8 K C -0.379 176.244 176.600 0.039 0.000 0.421 8 K CA 1.337 57.675 56.287 0.084 0.000 1.936 8 K CB -1.388 31.157 32.500 0.075 0.000 0.739 8 K HN 0.039 nan 8.250 nan 0.000 1.154 9 L N -0.423 120.826 121.223 0.043 0.000 0.625 9 L HA 0.160 4.500 4.340 -0.000 0.000 0.356 9 L C -0.921 175.987 176.870 0.064 0.000 1.058 9 L CA 0.843 55.713 54.840 0.050 0.000 1.222 9 L CB -0.858 41.223 42.059 0.037 0.000 0.055 9 L HN 1.205 nan 8.230 nan 0.000 0.091 10 V N 1.962 121.933 119.914 0.095 0.000 3.175 10 V HA 0.676 4.796 4.120 -0.000 0.000 0.264 10 V C -2.785 173.344 176.094 0.059 0.000 1.816 10 V CA -0.706 61.644 62.300 0.085 0.000 0.989 10 V CB 2.488 34.328 31.823 0.028 0.000 1.332 10 V HN 0.809 nan 8.190 nan 0.000 0.466 11 P HA 0.649 nan 4.420 nan 0.000 0.279 11 P C -0.863 176.286 177.300 -0.252 0.000 1.239 11 P CA 0.054 62.913 63.100 -0.400 0.000 0.789 11 P CB 1.694 33.079 31.700 -0.525 0.000 0.933 12 A N 3.613 126.273 122.820 -0.268 0.000 2.556 12 A HA 0.702 5.022 4.320 -0.000 0.000 0.294 12 A C -0.468 177.023 177.584 -0.155 0.000 1.091 12 A CA -0.927 51.012 52.037 -0.164 0.000 0.704 12 A CB 1.534 20.467 19.000 -0.113 0.000 1.300 12 A HN 0.610 nan 8.150 nan 0.000 0.406 13 R N 1.478 121.908 120.500 -0.116 0.000 2.477 13 R HA 0.523 4.863 4.340 -0.000 0.000 0.285 13 R C -1.432 174.820 176.300 -0.079 0.000 1.415 13 R CA -0.495 55.550 56.100 -0.092 0.000 1.446 13 R CB -0.151 30.102 30.300 -0.079 0.000 1.110 13 R HN 0.369 nan 8.270 nan 0.000 0.590 14 I N 2.836 123.361 120.570 -0.074 0.000 2.775 14 I HA -0.067 4.103 4.170 -0.000 0.000 0.290 14 I C 0.491 176.579 176.117 -0.049 0.000 1.203 14 I CA 0.055 61.313 61.300 -0.071 0.000 1.433 14 I CB 0.370 38.336 38.000 -0.057 0.000 1.354 14 I HN 0.559 nan 8.210 nan 0.000 0.579 15 I N 6.638 127.180 120.570 -0.046 0.000 2.412 15 I HA 0.109 4.279 4.170 -0.000 0.000 0.279 15 I C 0.410 176.523 176.117 -0.005 0.000 1.063 15 I CA -0.382 60.906 61.300 -0.019 0.000 1.193 15 I CB 0.527 38.525 38.000 -0.003 0.000 1.370 15 I HN 0.668 nan 8.210 nan 0.000 0.479 16 C N 4.727 124.022 119.300 -0.009 0.000 2.820 16 C HA 0.272 4.732 4.460 -0.000 0.000 0.359 16 C C 1.982 176.972 174.990 0.000 0.000 1.357 16 C CA 0.319 59.333 59.018 -0.006 0.000 2.197 16 C CB 0.446 28.180 27.740 -0.011 0.000 2.569 16 C HN 0.952 nan 8.230 nan 0.000 0.753 17 G N -0.056 108.742 108.800 -0.004 0.000 3.042 17 G HA2 0.090 4.050 3.960 -0.000 0.000 0.212 17 G HA3 0.090 4.050 3.960 -0.000 0.000 0.212 17 G C 1.028 175.918 174.900 -0.016 0.000 1.166 17 G CA 0.807 45.904 45.100 -0.004 0.000 0.767 17 G HN 1.127 nan 8.290 nan 0.000 0.546 18 C N -3.153 116.136 119.300 -0.020 0.000 2.406 18 C HA 0.739 5.199 4.460 -0.000 0.000 0.343 18 C C 1.784 176.767 174.990 -0.012 0.000 1.397 18 C CA 1.216 60.221 59.018 -0.022 0.000 2.069 18 C CB 0.449 28.170 27.740 -0.031 0.000 2.374 18 C HN 0.487 nan 8.230 nan 0.000 0.545 19 G N 0.785 109.580 108.800 -0.009 0.000 3.206 19 G HA2 0.075 4.035 3.960 -0.000 0.000 0.111 19 G HA3 0.075 4.035 3.960 -0.000 0.000 0.111 19 G C -0.462 174.435 174.900 -0.005 0.000 1.043 19 G CA 0.118 45.215 45.100 -0.005 0.000 1.273 19 G HN 0.715 nan 8.290 nan 0.000 0.502 20 N N 0.440 119.138 118.700 -0.003 0.000 1.433 20 N HA -0.013 4.727 4.740 -0.000 0.000 0.382 20 N C -0.638 174.868 175.510 -0.007 0.000 1.205 20 N CA 0.304 53.352 53.050 -0.003 0.000 0.766 20 N CB 0.155 38.642 38.487 0.000 0.000 0.975 20 N HN 0.184 nan 8.380 nan 0.000 0.541 21 V N 6.257 126.166 119.914 -0.009 0.000 2.250 21 V HA 0.236 4.356 4.120 -0.000 0.000 0.268 21 V C -0.103 175.980 176.094 -0.018 0.000 1.043 21 V CA -0.703 61.587 62.300 -0.016 0.000 0.814 21 V CB 0.203 32.016 31.823 -0.018 0.000 1.072 21 V HN 0.455 nan 8.190 nan 0.000 0.451 22 I N 2.277 122.837 120.570 -0.016 0.000 2.634 22 I HA 0.281 4.451 4.170 -0.000 0.000 0.284 22 I C 0.579 176.679 176.117 -0.027 0.000 1.124 22 I CA 0.346 61.638 61.300 -0.013 0.000 1.417 22 I CB 0.167 38.163 38.000 -0.006 0.000 1.396 22 I HN 0.562 nan 8.210 nan 0.000 0.571 23 E N 4.651 124.834 120.200 -0.029 0.000 2.437 23 E HA 0.370 4.720 4.350 -0.000 0.000 0.238 23 E C -0.527 176.032 176.600 -0.070 0.000 0.969 23 E CA -0.304 56.058 56.400 -0.063 0.000 0.759 23 E CB 0.732 30.388 29.700 -0.073 0.000 1.283 23 E HN 0.895 nan 8.360 nan 0.000 0.416 24 T N 0.287 114.804 114.554 -0.062 0.000 2.555 24 T HA 0.469 4.819 4.350 -0.000 0.000 0.234 24 T C -0.678 173.967 174.700 -0.092 0.000 0.837 24 T CA -0.418 61.705 62.100 0.039 0.000 1.163 24 T CB 0.467 69.436 68.868 0.167 0.000 1.556 24 T HN 0.175 nan 8.240 nan 0.000 0.520 25 Y N 0.311 120.599 120.300 -0.021 0.000 2.536 25 Y HA 0.793 5.343 4.550 0.000 0.000 0.347 25 Y C 0.515 176.401 175.900 -0.023 0.000 1.000 25 Y CA -0.340 57.746 58.100 -0.022 0.000 1.051 25 Y CB 2.093 40.541 38.460 -0.019 0.000 1.259 25 Y HN 1.269 nan 8.280 nan 0.000 0.468 26 S N -0.835 114.947 115.700 0.136 0.000 2.636 26 S HA 0.226 4.696 4.470 -0.000 0.000 0.268 26 S C -0.892 173.730 174.600 0.036 0.000 1.021 26 S CA -0.601 57.639 58.200 0.066 0.000 0.952 26 S CB 0.292 63.513 63.200 0.035 0.000 1.216 26 S HN 1.047 nan 8.310 nan 0.000 0.472 27 T N 0.363 114.929 114.554 0.020 0.000 2.899 27 T HA 0.526 4.876 4.350 -0.000 0.000 0.295 27 T C -0.136 174.555 174.700 -0.015 0.000 1.033 27 T CA 1.122 63.228 62.100 0.010 0.000 1.084 27 T CB -0.101 68.775 68.868 0.015 0.000 0.979 27 T HN 1.827 nan 8.240 nan 0.000 0.532 28 K N 3.715 124.103 120.400 -0.020 0.000 6.865 28 K HA -0.091 4.229 4.320 -0.000 0.000 0.761 28 K C -2.631 173.925 176.600 -0.073 0.000 2.274 28 K CA 0.518 56.780 56.287 -0.042 0.000 1.700 28 K CB -0.607 31.863 32.500 -0.050 0.000 1.937 28 K HN 0.503 nan 8.250 nan 0.000 0.307 29 P HA -0.088 nan 4.420 nan 0.000 0.217 29 P C -0.812 176.414 177.300 -0.123 0.000 1.151 29 P CA 1.090 64.136 63.100 -0.090 0.000 0.828 29 P CB 0.165 31.824 31.700 -0.069 0.000 0.788 30 E N 0.158 120.271 120.200 -0.144 0.000 1.996 30 E HA 0.251 4.601 4.350 -0.000 0.000 0.280 30 E C -0.614 175.694 176.600 -0.487 0.000 1.092 30 E CA 0.066 56.335 56.400 -0.218 0.000 0.862 30 E CB -0.260 29.366 29.700 -0.123 0.000 1.066 30 E HN 0.041 nan 8.360 nan 0.000 0.396 31 I N 3.873 124.194 120.570 -0.416 0.000 2.371 31 I HA 0.099 4.269 4.170 -0.000 0.000 0.282 31 I C -0.828 175.064 176.117 -0.375 0.000 1.031 31 I CA -1.129 59.873 61.300 -0.498 0.000 1.180 31 I CB 0.146 38.003 38.000 -0.238 0.000 1.336 31 I HN 0.387 nan 8.210 nan 0.000 0.467 32 Y N 5.585 125.878 120.300 -0.011 0.000 2.889 32 Y HA 0.354 4.904 4.550 -0.000 0.000 0.367 32 Y C 0.721 176.614 175.900 -0.013 0.000 1.197 32 Y CA -0.977 57.116 58.100 -0.012 0.000 1.993 32 Y CB -1.145 37.308 38.460 -0.011 0.000 2.112 32 Y HN 0.184 nan 8.280 nan 0.000 0.413 33 V N 1.603 121.550 119.914 0.055 0.000 3.061 33 V HA -0.142 3.978 4.120 -0.000 0.000 0.306 33 V C 1.183 177.304 176.094 0.045 0.000 1.118 33 V CA 0.679 63.003 62.300 0.039 0.000 1.231 33 V CB 1.149 32.972 31.823 -0.001 0.000 0.956 33 V HN 0.550 nan 8.190 nan 0.000 0.499 34 E N 1.845 122.061 120.200 0.027 0.000 2.110 34 E HA 0.276 4.626 4.350 -0.000 0.000 0.193 34 E C -0.258 176.332 176.600 -0.018 0.000 0.950 34 E CA 0.623 57.028 56.400 0.009 0.000 0.840 34 E CB 0.518 30.222 29.700 0.008 0.000 0.809 34 E HN 0.422 nan 8.360 nan 0.000 0.465 35 V N -1.081 118.818 119.914 -0.024 0.000 3.204 35 V HA 0.472 4.592 4.120 -0.000 0.000 0.298 35 V C -0.913 175.162 176.094 -0.032 0.000 1.328 35 V CA -0.451 61.822 62.300 -0.045 0.000 1.035 35 V CB 1.817 33.592 31.823 -0.080 0.000 1.095 35 V HN 0.507 nan 8.190 nan 0.000 0.442 36 C N -0.033 119.248 119.300 -0.032 0.000 3.175 36 C HA 0.670 5.130 4.460 -0.000 0.000 0.366 36 C C 0.710 175.695 174.990 -0.008 0.000 2.655 36 C CA -0.482 58.525 59.018 -0.019 0.000 1.149 36 C CB 0.805 28.538 27.740 -0.012 0.000 3.006 36 C HN 0.724 nan 8.230 nan 0.000 0.409 37 S N 0.440 116.143 115.700 0.004 0.000 2.611 37 S HA 0.322 4.792 4.470 -0.000 0.000 0.252 37 S C 0.552 175.169 174.600 0.028 0.000 1.369 37 S CA 1.035 59.249 58.200 0.024 0.000 0.975 37 S CB -0.094 63.121 63.200 0.024 0.000 0.937 37 S HN 1.137 nan 8.310 nan 0.000 0.584 38 K N -1.323 119.106 120.400 0.048 0.000 3.407 38 K HA -0.159 4.161 4.320 -0.000 0.000 0.312 38 K C -0.464 176.166 176.600 0.050 0.000 1.302 38 K CA 1.074 57.387 56.287 0.044 0.000 0.931 38 K CB -2.090 30.423 32.500 0.022 0.000 1.257 38 K HN 0.600 nan 8.250 nan 0.000 0.454 39 C N 0.251 119.594 119.300 0.073 0.000 2.814 39 C HA 0.446 4.906 4.460 -0.000 0.000 0.242 39 C C -0.313 174.822 174.990 0.241 0.000 1.704 39 C CA -0.780 58.277 59.018 0.066 0.000 1.608 39 C CB -0.676 27.040 27.740 -0.041 0.000 2.939 39 C HN 0.439 nan 8.230 nan 0.000 0.512 40 H N 0.805 119.941 119.070 0.111 0.000 3.112 40 H HA 0.325 4.881 4.556 -0.000 0.000 0.347 40 H C -2.852 172.543 175.328 0.112 0.000 1.188 40 H CA -0.691 55.454 56.048 0.161 0.000 1.240 40 H CB 1.951 31.790 29.762 0.129 0.000 1.920 40 H HN 0.174 nan 8.280 nan 0.000 0.535 41 P HA 0.149 nan 4.420 nan 0.000 0.295 41 P C -0.723 176.603 177.300 0.043 0.000 1.354 41 P CA -0.555 62.275 63.100 -0.450 0.000 0.814 41 P CB -0.254 31.130 31.700 -0.526 0.000 0.935 42 F N 2.648 122.653 119.950 0.090 0.000 2.640 42 F HA 0.353 4.880 4.527 -0.000 0.000 0.331 42 F C 0.184 176.082 175.800 0.164 0.000 1.200 42 F CA -1.286 56.783 58.000 0.115 0.000 1.278 42 F CB -0.639 38.428 39.000 0.112 0.000 1.571 42 F HN 0.144 nan 8.300 nan 0.000 0.576 43 Y N 1.557 121.711 120.300 -0.244 0.000 3.026 43 Y HA 0.183 4.733 4.550 -0.000 0.000 0.525 43 Y C 1.797 177.532 175.900 -0.274 0.000 1.322 43 Y CA 1.093 59.003 58.100 -0.317 0.000 2.224 43 Y CB -0.239 38.120 38.460 -0.169 0.000 1.761 43 Y HN 0.496 nan 8.280 nan 0.000 0.682 44 T N -0.630 113.413 114.554 -0.852 0.000 4.092 44 T HA 0.290 4.640 4.350 -0.000 0.000 0.304 44 T C -0.246 174.158 174.700 -0.493 0.000 0.902 44 T CA 0.832 62.573 62.100 -0.599 0.000 0.772 44 T CB -1.478 67.030 68.868 -0.600 0.000 1.138 44 T HN 1.335 nan 8.240 nan 0.000 0.781 45 G N 1.543 110.065 108.800 -0.464 0.000 2.901 45 G HA2 0.099 4.059 3.960 -0.000 0.000 0.654 45 G HA3 0.099 4.059 3.960 -0.000 0.000 0.654 45 G C -0.825 174.008 174.900 -0.111 0.000 1.550 45 G CA 0.324 45.369 45.100 -0.091 0.000 0.978 45 G HN 0.825 nan 8.290 nan 0.000 0.566 46 Q N -0.782 119.036 119.800 0.032 0.000 2.648 46 Q HA 0.626 4.966 4.340 -0.000 0.000 0.300 46 Q C -0.009 176.005 176.000 0.024 0.000 0.954 46 Q CA -0.287 55.528 55.803 0.020 0.000 0.757 46 Q CB 1.117 29.903 28.738 0.080 0.000 1.482 46 Q HN 1.010 nan 8.270 nan 0.000 0.437 47 Q N -0.563 119.245 119.800 0.014 0.000 3.106 47 Q HA 0.991 5.331 4.340 -0.000 0.000 0.247 47 Q C -0.637 175.371 176.000 0.015 0.000 1.033 47 Q CA -0.457 55.353 55.803 0.011 0.000 0.888 47 Q CB 0.937 29.677 28.738 0.002 0.000 1.586 47 Q HN 0.895 nan 8.270 nan 0.000 0.482 48 R N 0.000 120.506 120.500 0.010 0.000 2.786 48 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 48 R CA 0.000 nan 56.100 nan 0.000 0.921 48 R CB 0.000 nan 30.300 nan 0.000 0.687 48 R HN 0.000 nan 8.270 nan 0.000 0.535