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 1x3p_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVAESVIGKR VGDDGKTIEY LVKWTDMSDA TWEPQDNVDS TLVLLYQQQQ DATA SEQUENCE PMNE 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 1 A HA 0.000 4.061 4.320 -0.431 0.000 0.244 1 A C 0.000 177.268 177.584 -0.527 0.000 1.274 1 A CA 0.000 51.806 52.037 -0.385 0.000 0.836 1 A CB 0.000 18.885 19.000 -0.191 0.000 0.831 2 V N -0.131 119.255 119.914 -0.880 0.000 3.188 2 V HA 0.324 4.108 4.120 -0.560 0.000 0.305 2 V C -2.024 173.354 176.094 -1.193 0.000 1.232 2 V CA -1.222 60.631 62.300 -0.745 0.000 1.043 2 V CB 3.158 34.737 31.823 -0.408 0.000 1.068 2 V HN -0.198 7.265 8.190 -1.211 0.000 0.439 3 A N 4.761 127.175 122.820 -0.676 0.000 2.527 3 A HA 0.138 4.022 4.320 -0.726 0.000 0.313 3 A C -1.323 176.204 177.584 -0.097 0.000 1.410 3 A CA 0.316 52.108 52.037 -0.409 0.000 1.060 3 A CB -0.231 18.712 19.000 -0.095 0.000 1.137 3 A HN 0.475 8.366 8.150 -0.430 0.000 0.542 4 E N 2.543 122.796 120.200 0.088 0.000 3.701 4 E HA 0.126 4.534 4.350 0.097 0.000 0.206 4 E C -0.787 175.974 176.600 0.269 0.000 1.229 4 E CA 0.173 56.664 56.400 0.152 0.000 1.573 4 E CB 1.768 31.508 29.700 0.066 0.000 1.449 4 E HN 0.073 8.552 8.360 0.197 0.000 0.618 5 S N -0.072 115.868 115.700 0.401 0.000 2.475 5 S HA 0.121 4.673 4.470 0.136 0.000 0.298 5 S C -1.431 173.178 174.600 0.015 0.000 1.119 5 S CA -1.038 57.282 58.200 0.201 0.000 1.085 5 S CB 0.584 63.862 63.200 0.130 0.000 1.028 5 S HN -0.020 8.649 8.310 0.599 0.000 0.489 6 V N 0.663 120.483 119.914 -0.156 0.000 2.637 6 V HA 0.327 4.084 4.120 -0.605 0.000 0.274 6 V C -2.093 173.548 176.094 -0.754 0.000 1.004 6 V CA -1.005 61.012 62.300 -0.473 0.000 0.894 6 V CB 0.340 31.946 31.823 -0.362 0.000 1.046 6 V HN 0.276 8.426 8.190 -0.068 0.000 0.467 7 I N -0.599 119.613 120.570 -0.597 0.000 2.834 7 I HA 0.355 3.999 4.170 -0.877 0.000 0.276 7 I C -1.874 174.072 176.117 -0.284 0.000 1.522 7 I CA -1.416 59.586 61.300 -0.496 0.000 0.858 7 I CB 0.247 38.143 38.000 -0.174 0.000 1.585 7 I HN -0.231 7.687 8.210 -0.486 0.000 0.574 8 G N 2.104 110.732 108.800 -0.287 0.000 2.668 8 G HA2 0.290 4.207 3.960 -0.070 0.000 0.284 8 G HA3 0.290 4.204 3.960 -0.128 -0.031 0.284 8 G C -2.586 172.307 174.900 -0.011 0.000 1.456 8 G CA -0.073 44.958 45.100 -0.116 0.000 1.214 8 G HN -0.451 7.578 8.290 -0.434 0.000 0.568 9 K N 1.917 122.343 120.400 0.043 0.000 2.522 9 K HA 0.854 5.440 4.320 0.122 -0.193 0.275 9 K C -0.574 176.067 176.600 0.068 0.000 1.006 9 K CA -2.197 54.143 56.287 0.088 0.000 0.890 9 K CB 3.812 36.378 32.500 0.111 0.000 1.475 9 K HN -0.165 8.103 8.250 0.030 0.000 0.441 10 R N -0.085 120.452 120.500 0.062 0.000 2.320 10 R HA 0.016 4.382 4.340 0.042 0.000 0.211 10 R C -1.244 175.073 176.300 0.029 0.000 0.931 10 R CA -0.071 56.053 56.100 0.040 0.000 1.071 10 R CB -0.418 29.898 30.300 0.027 0.000 1.025 10 R HN 0.421 8.716 8.270 0.066 0.014 0.495 11 V N -4.970 114.966 119.914 0.036 0.000 3.150 11 V HA 0.289 4.423 4.120 0.025 0.000 0.312 11 V C -1.379 174.740 176.094 0.041 0.000 1.556 11 V CA -2.694 59.624 62.300 0.030 0.000 0.987 11 V CB 2.258 34.093 31.823 0.019 0.000 1.030 11 V HN -0.778 7.354 8.190 0.048 0.087 0.483 12 G N -2.111 106.710 108.800 0.035 0.000 2.521 12 G HA2 0.203 4.195 3.960 0.053 0.000 0.323 12 G HA3 0.203 4.181 3.960 0.030 0.000 0.323 12 G C -0.917 174.007 174.900 0.039 0.000 1.211 12 G CA -1.488 43.636 45.100 0.040 0.000 0.979 12 G HN -0.094 8.211 8.290 0.025 0.000 0.490 13 D N -2.074 118.348 120.400 0.036 0.000 3.060 13 D HA -0.022 4.744 4.640 0.021 -0.113 0.245 13 D C -1.106 175.191 176.300 -0.004 0.000 1.274 13 D CA -0.041 53.967 54.000 0.013 0.000 0.864 13 D CB -1.615 39.175 40.800 -0.016 0.000 1.073 13 D HN 0.231 8.625 8.370 0.039 0.000 0.473 14 D N 0.454 120.856 120.400 0.003 0.000 2.931 14 D HA 0.049 4.684 4.640 -0.007 0.000 0.241 14 D C 0.259 176.556 176.300 -0.004 0.000 1.494 14 D CA 0.522 54.520 54.000 -0.002 0.000 1.260 14 D CB 1.610 42.410 40.800 0.001 0.000 0.953 14 D HN -0.583 7.695 8.370 0.010 0.098 0.240 15 G N -1.801 106.998 108.800 -0.002 0.000 5.253 15 G HA2 0.178 4.135 3.960 -0.005 0.000 0.238 15 G HA3 0.178 4.135 3.960 -0.005 0.000 0.238 15 G C -1.353 173.545 174.900 -0.004 0.000 0.867 15 G CA 0.178 45.276 45.100 -0.004 0.000 0.717 15 G HN -0.006 8.284 8.290 0.000 0.000 0.405 16 K N -0.667 119.732 120.400 -0.001 0.000 3.218 16 K HA 0.212 4.528 4.320 -0.006 0.000 0.187 16 K C -1.352 175.248 176.600 0.001 0.000 1.186 16 K CA -0.324 55.961 56.287 -0.002 0.000 0.827 16 K CB 0.193 32.692 32.500 -0.002 0.000 1.083 16 K HN -0.364 7.888 8.250 0.002 0.000 0.583 17 T N 0.732 115.286 114.554 -0.000 0.000 2.810 17 T HA 0.000 4.359 4.350 0.014 0.000 0.277 17 T C -0.796 173.897 174.700 -0.010 0.000 0.973 17 T CA -0.635 61.468 62.100 0.004 0.000 0.949 17 T CB 1.193 70.068 68.868 0.011 0.000 1.075 17 T HN -0.312 7.926 8.240 -0.003 0.000 0.537 18 I N -2.162 118.401 120.570 -0.012 0.000 4.199 18 I HA 0.085 4.229 4.170 -0.044 0.000 0.280 18 I C -1.477 174.604 176.117 -0.060 0.000 1.122 18 I CA 0.306 61.586 61.300 -0.033 0.000 1.318 18 I CB 2.464 40.452 38.000 -0.019 0.000 1.737 18 I HN 0.072 8.284 8.210 0.004 0.000 0.428 19 E N -2.771 117.416 120.200 -0.022 0.000 2.412 19 E HA 0.220 4.470 4.350 -0.166 0.000 0.279 19 E C -2.160 174.521 176.600 0.134 0.000 0.984 19 E CA -1.897 54.486 56.400 -0.028 0.000 0.788 19 E CB 3.756 33.449 29.700 -0.012 0.000 1.277 19 E HN -0.200 8.243 8.360 0.012 -0.076 0.455 20 Y N -0.715 119.571 120.300 -0.024 0.000 2.319 20 Y HA 0.181 4.831 4.550 0.077 -0.054 0.328 20 Y C -1.263 174.765 175.900 0.214 0.000 1.133 20 Y CA -3.130 55.017 58.100 0.077 0.000 1.265 20 Y CB 0.506 39.035 38.460 0.114 0.000 1.218 20 Y HN 0.185 8.503 8.280 0.064 0.000 0.508 21 L N 1.371 122.764 121.223 0.283 0.000 2.580 21 L HA 0.187 4.745 4.340 0.363 0.000 0.266 21 L C -1.592 175.212 176.870 -0.111 0.000 0.955 21 L CA -1.092 53.846 54.840 0.164 0.000 0.886 21 L CB 3.451 45.574 42.059 0.108 0.000 1.263 21 L HN 0.571 8.899 8.230 0.205 0.025 0.406 22 V N 4.629 124.355 119.914 -0.315 0.000 2.427 22 V HA 0.159 3.959 4.120 -0.534 0.000 0.286 22 V C -1.568 174.118 176.094 -0.678 0.000 1.034 22 V CA -1.425 60.524 62.300 -0.585 0.000 0.893 22 V CB 2.192 33.563 31.823 -0.753 0.000 0.982 22 V HN -0.044 7.848 8.190 -0.362 0.081 0.452 23 K N 6.614 126.599 120.400 -0.691 0.000 2.545 23 K HA 0.297 4.401 4.320 -0.485 -0.075 0.252 23 K C -1.174 175.145 176.600 -0.468 0.000 0.948 23 K CA -1.119 54.865 56.287 -0.505 0.000 0.827 23 K CB 1.621 33.959 32.500 -0.271 0.000 1.128 23 K HN 0.285 8.120 8.250 -0.691 0.000 0.429 24 W N 3.365 124.602 121.300 -0.106 0.000 2.030 24 W HA 0.058 4.867 4.660 -0.082 -0.198 0.371 24 W C 1.324 177.806 176.519 -0.062 0.000 1.456 24 W CA -0.884 56.411 57.345 -0.083 0.000 1.570 24 W CB 0.959 30.369 29.460 -0.083 0.000 1.249 24 W HN -0.257 7.739 8.180 -0.306 0.000 0.677 25 T N -0.710 114.013 114.554 0.281 0.000 3.332 25 T HA -0.038 4.370 4.350 0.096 0.000 0.246 25 T C -0.776 173.976 174.700 0.088 0.000 0.943 25 T CA 0.865 63.043 62.100 0.130 0.000 0.922 25 T CB -0.263 68.664 68.868 0.098 0.000 1.086 25 T HN 0.027 8.484 8.240 0.361 0.000 0.590 26 D N -0.554 119.910 120.400 0.105 0.000 1.810 26 D HA -0.023 4.639 4.640 0.037 0.000 0.468 26 D C -1.230 175.106 176.300 0.060 0.000 1.071 26 D CA 0.912 54.947 54.000 0.058 0.000 1.103 26 D CB 0.506 41.322 40.800 0.026 0.000 1.846 26 D HN -0.107 8.255 8.370 0.163 0.106 0.522 27 M N 2.612 122.276 119.600 0.107 0.000 2.182 27 M HA 0.258 4.764 4.480 0.042 0.000 0.285 27 M C -0.773 175.573 176.300 0.077 0.000 0.956 27 M CA -1.024 54.325 55.300 0.082 0.000 0.878 27 M CB 0.906 33.554 32.600 0.079 0.000 1.373 27 M HN -0.263 8.134 8.290 0.178 0.000 0.393 28 S N 2.628 118.337 115.700 0.015 0.000 2.550 28 S HA -0.197 4.221 4.470 -0.087 0.000 0.285 28 S C 0.246 174.784 174.600 -0.102 0.000 1.326 28 S CA 1.008 59.174 58.200 -0.056 0.000 1.037 28 S CB 0.582 63.752 63.200 -0.050 0.000 0.838 28 S HN 0.294 8.614 8.310 0.017 0.000 0.519 29 D N 0.569 120.854 120.400 -0.192 0.000 3.241 29 D HA -0.382 4.176 4.640 -0.283 -0.087 0.248 29 D C -1.426 174.695 176.300 -0.298 0.000 1.093 29 D CA 0.946 54.804 54.000 -0.235 0.000 0.940 29 D CB -0.705 40.015 40.800 -0.133 0.000 0.980 29 D HN -0.051 8.183 8.370 -0.227 0.000 0.421 30 A N 2.391 124.943 122.820 -0.447 0.000 2.453 30 A HA -0.096 4.100 4.320 -0.208 0.000 0.225 30 A C -0.928 176.264 177.584 -0.654 0.000 2.127 30 A CA 1.755 53.571 52.037 -0.369 0.000 0.864 30 A CB 1.088 19.969 19.000 -0.199 0.000 1.440 30 A HN 0.260 8.070 8.150 -0.567 0.000 0.566 31 T N -1.734 112.349 114.554 -0.785 0.000 1.878 31 T HA 0.284 3.709 4.350 -1.541 0.000 0.182 31 T C -0.794 172.930 174.700 -1.625 0.000 0.686 31 T CA 0.071 61.449 62.100 -1.204 0.000 1.483 31 T CB 1.817 70.361 68.868 -0.540 0.000 3.294 31 T HN -0.285 7.538 8.240 -0.695 0.000 0.405 32 W N -3.332 117.767 121.300 -0.335 0.000 3.213 32 W HA 0.099 4.540 4.660 -0.363 0.002 0.318 32 W C -1.708 174.724 176.519 -0.145 0.000 1.248 32 W CA -0.516 56.604 57.345 -0.375 0.000 1.187 32 W CB 2.041 30.924 29.460 -0.962 0.000 1.403 32 W HN -0.397 7.534 8.180 -0.416 0.000 0.556 33 E N -0.530 119.768 120.200 0.164 0.000 2.115 33 E HA 0.322 4.721 4.350 0.082 0.000 0.213 33 E C -1.201 175.560 176.600 0.268 0.000 0.936 33 E CA -0.473 56.002 56.400 0.125 0.000 0.947 33 E CB -1.088 28.582 29.700 -0.050 0.000 1.169 33 E HN 0.130 8.577 8.360 0.194 0.029 0.497 34 P HA -0.315 4.402 4.420 0.157 -0.202 0.230 34 P C 1.044 178.431 177.300 0.145 0.000 0.853 34 P CA 2.019 65.231 63.100 0.186 0.000 1.096 34 P CB -0.199 31.585 31.700 0.142 0.000 0.677 35 Q N -1.631 118.158 119.800 -0.019 0.000 2.892 35 Q HA -0.189 4.103 4.340 -0.079 0.000 0.237 35 Q C -1.491 174.618 176.000 0.183 0.000 1.157 35 Q CA 1.077 56.783 55.803 -0.161 0.000 0.939 35 Q CB -1.405 26.932 28.738 -0.668 0.000 1.715 35 Q HN 0.325 8.518 8.270 -0.129 0.000 0.451 36 D N 0.974 121.553 120.400 0.297 0.000 2.527 36 D HA 0.193 5.033 4.640 0.332 0.000 0.242 36 D C -1.834 174.591 176.300 0.208 0.000 1.285 36 D CA 0.462 54.667 54.000 0.343 0.000 0.886 36 D CB 1.559 42.641 40.800 0.470 0.000 1.402 36 D HN 0.110 8.531 8.370 0.218 0.080 0.528 37 N N 1.846 120.637 118.700 0.151 0.000 2.484 37 N HA -0.073 4.883 4.740 0.119 -0.144 0.245 37 N C 0.037 175.612 175.510 0.108 0.000 1.184 37 N CA -0.138 52.980 53.050 0.114 0.000 0.884 37 N CB -0.000 38.536 38.487 0.082 0.000 1.182 37 N HN -0.025 8.438 8.380 0.140 0.000 0.493 38 V N -0.137 119.853 119.914 0.127 0.000 3.099 38 V HA -0.085 4.091 4.120 0.094 0.000 0.387 38 V C -1.527 174.630 176.094 0.105 0.000 1.358 38 V CA -0.277 62.089 62.300 0.110 0.000 1.528 38 V CB -3.067 28.828 31.823 0.120 0.000 1.342 38 V HN 0.207 8.374 8.190 0.153 0.115 0.513 39 D N -0.034 120.426 120.400 0.100 0.000 1.825 39 D HA 0.125 4.818 4.640 0.088 0.000 0.468 39 D C -0.604 175.747 176.300 0.084 0.000 1.150 39 D CA 1.025 55.084 54.000 0.098 0.000 1.197 39 D CB 2.036 42.913 40.800 0.128 0.000 2.044 39 D HN -0.452 7.876 8.370 0.095 0.099 0.452 40 S N -4.220 111.532 115.700 0.087 0.000 2.857 40 S HA -0.388 4.124 4.470 0.071 0.000 0.268 40 S C -0.581 174.061 174.600 0.069 0.000 1.297 40 S CA 2.092 60.334 58.200 0.071 0.000 1.280 40 S CB -0.810 62.423 63.200 0.055 0.000 1.562 40 S HN 0.340 8.710 8.310 0.099 0.000 0.661 41 T N 0.619 115.223 114.554 0.083 0.000 3.174 41 T HA 0.076 4.463 4.350 0.062 0.000 0.252 41 T C 0.723 175.488 174.700 0.108 0.000 0.984 41 T CA 1.275 63.423 62.100 0.079 0.000 1.113 41 T CB 0.911 69.821 68.868 0.070 0.000 1.088 41 T HN -0.565 7.824 8.240 0.096 -0.092 0.442 42 L N -0.488 120.822 121.223 0.146 0.000 2.354 42 L HA 0.110 4.577 4.340 0.212 0.000 0.212 42 L C 1.178 178.213 176.870 0.274 0.000 1.091 42 L CA 2.119 57.084 54.840 0.209 0.000 0.828 42 L CB 0.928 43.117 42.059 0.218 0.000 0.973 42 L HN 0.489 9.312 8.230 0.139 -0.510 0.461 43 V N -0.451 119.589 119.914 0.209 0.000 2.403 43 V HA -0.184 4.480 4.120 0.283 -0.374 0.239 43 V C 2.027 178.243 176.094 0.204 0.000 1.041 43 V CA 2.837 65.270 62.300 0.222 0.000 1.051 43 V CB 0.147 32.069 31.823 0.164 0.000 0.704 43 V HN -0.975 7.449 8.190 0.168 -0.133 0.472 44 L N -1.010 120.294 121.223 0.135 0.000 2.198 44 L HA -0.354 4.280 4.340 0.088 -0.242 0.218 44 L C 0.381 177.288 176.870 0.061 0.000 1.084 44 L CA 2.966 57.860 54.840 0.089 0.000 0.779 44 L CB -0.498 41.600 42.059 0.064 0.000 0.890 44 L HN -0.130 8.177 8.230 0.128 0.000 0.439 45 L N -5.334 115.918 121.223 0.047 0.000 1.988 45 L HA -0.366 3.932 4.340 -0.069 0.000 0.207 45 L C 2.912 179.713 176.870 -0.114 0.000 1.071 45 L CA 3.114 57.907 54.840 -0.078 0.000 0.744 45 L CB -0.626 41.324 42.059 -0.182 0.000 0.893 45 L HN -0.763 7.487 8.230 0.090 0.034 0.433 46 Y N -3.084 117.235 120.300 0.031 0.000 2.483 46 Y HA -0.278 4.287 4.550 0.024 0.000 0.291 46 Y C 2.409 178.332 175.900 0.039 0.000 1.143 46 Y CA 2.646 60.765 58.100 0.031 0.000 1.289 46 Y CB -1.279 37.199 38.460 0.030 0.000 0.983 46 Y HN -0.614 7.794 8.280 0.212 0.000 0.556 47 Q N -1.242 118.655 119.800 0.162 0.000 2.392 47 Q HA -0.163 4.308 4.340 0.111 -0.064 0.203 47 Q C 0.169 176.200 176.000 0.052 0.000 0.917 47 Q CA 0.655 56.523 55.803 0.108 0.000 0.939 47 Q CB -0.052 28.754 28.738 0.114 0.000 1.063 47 Q HN 0.424 8.617 8.270 0.163 0.176 0.516 48 Q N -2.343 117.472 119.800 0.026 0.000 2.248 48 Q HA -0.327 4.016 4.340 0.004 0.000 0.208 48 Q C 1.826 177.828 176.000 0.003 0.000 0.984 48 Q CA 2.370 58.173 55.803 0.001 0.000 0.875 48 Q CB -0.447 28.274 28.738 -0.028 0.000 0.910 48 Q HN -0.105 7.957 8.270 0.020 0.220 0.433 49 Q N -2.176 117.633 119.800 0.015 0.000 1.993 49 Q HA -0.159 4.184 4.340 0.005 0.000 0.202 49 Q C 0.643 176.646 176.000 0.006 0.000 0.984 49 Q CA 1.477 57.289 55.803 0.015 0.000 0.837 49 Q CB -0.059 28.702 28.738 0.038 0.000 0.902 49 Q HN -0.057 8.218 8.270 0.025 0.010 0.423 50 Q N -2.125 117.683 119.800 0.013 0.000 2.296 50 Q HA 0.289 4.612 4.340 -0.028 0.000 0.257 50 Q C -1.464 174.533 176.000 -0.005 0.000 0.942 50 Q CA -2.307 53.489 55.803 -0.011 0.000 0.939 50 Q CB 0.095 28.814 28.738 -0.031 0.000 1.198 50 Q HN -0.290 7.919 8.270 0.037 0.083 0.429 51 P HA -0.063 4.357 4.420 -0.000 0.000 0.231 51 P C 0.022 177.319 177.300 -0.005 0.000 1.158 51 P CA 0.838 63.933 63.100 -0.008 0.000 0.763 51 P CB 0.486 32.177 31.700 -0.015 0.000 0.805 52 M N -4.643 114.948 119.600 -0.015 0.000 2.879 52 M HA -0.332 4.133 4.480 -0.025 0.000 0.210 52 M C -1.250 175.039 176.300 -0.017 0.000 0.550 52 M CA 1.012 56.307 55.300 -0.008 0.000 0.732 52 M CB -2.026 30.591 32.600 0.027 0.000 2.662 52 M HN -0.237 7.960 8.290 -0.030 0.075 0.516 53 N N -0.978 117.702 118.700 -0.034 0.000 2.159 53 N HA -0.001 4.726 4.740 -0.022 0.000 0.217 53 N C -0.699 174.781 175.510 -0.051 0.000 1.223 53 N CA -0.173 52.858 53.050 -0.032 0.000 0.896 53 N CB 1.159 39.633 38.487 -0.022 0.000 1.064 53 N HN -0.157 8.171 8.380 -0.043 0.027 0.518 54 E N 0.000 120.151 120.200 -0.082 0.000 2.725 54 E HA 0.000 4.261 4.350 -0.148 0.000 0.291 54 E CA 0.000 56.337 56.400 -0.105 0.000 0.976 54 E CB 0.000 29.644 29.700 -0.094 0.000 0.812 54 E HN 0.000 8.305 8.360 -0.091 0.000 0.440