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 1x32_20_A DATA FIRST_RESID 1 DATA SEQUENCE GSGEVNKIIG SRTAGEGAME YLIEWKDGHS PSWVPSSYIA ADVVSEY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.015 3.960 0.092 0.000 0.244 1 G C 0.000 174.966 174.900 0.109 0.000 0.946 1 G CA 0.000 45.166 45.100 0.110 0.000 0.502 2 S N 4.691 120.478 115.700 0.144 0.000 2.775 2 S HA 0.232 4.753 4.470 0.085 0.000 0.277 2 S C -0.701 173.968 174.600 0.116 0.000 1.156 2 S CA 0.271 58.542 58.200 0.119 0.000 1.081 2 S CB 0.254 63.530 63.200 0.127 0.000 1.054 2 S HN 0.286 8.709 8.310 0.188 0.000 0.482 3 G N 4.576 113.416 108.800 0.067 0.000 2.347 3 G HA2 -0.054 3.881 3.960 -0.042 0.000 0.224 3 G HA3 -0.054 3.927 3.960 0.036 0.000 0.224 3 G C -1.466 173.453 174.900 0.031 0.000 1.318 3 G CA 0.398 45.510 45.100 0.020 0.000 1.016 3 G HN -0.081 8.244 8.290 0.058 0.000 0.469 4 E N -2.728 117.490 120.200 0.031 0.000 4.086 4 E HA -0.465 4.019 4.350 0.114 -0.066 0.363 4 E C -0.711 175.886 176.600 -0.005 0.000 0.616 4 E CA 1.544 57.980 56.400 0.060 0.000 1.293 4 E CB -1.351 28.403 29.700 0.090 0.000 1.747 4 E HN 0.127 8.481 8.360 -0.010 0.000 0.405 5 V N -2.034 117.856 119.914 -0.041 0.000 2.302 5 V HA -0.190 3.912 4.120 -0.029 0.000 0.243 5 V C -0.220 175.829 176.094 -0.075 0.000 1.036 5 V CA 2.205 64.476 62.300 -0.048 0.000 1.020 5 V CB 0.171 31.965 31.823 -0.049 0.000 0.657 5 V HN -0.224 7.833 8.190 -0.049 0.104 0.453 6 N N -5.199 113.427 118.700 -0.124 0.000 3.369 6 N HA -0.129 4.477 4.740 -0.223 0.000 0.269 6 N C -1.941 173.488 175.510 -0.135 0.000 1.062 6 N CA 0.508 53.465 53.050 -0.155 0.000 0.674 6 N CB -0.559 37.858 38.487 -0.118 0.000 1.181 6 N HN -0.188 8.109 8.380 -0.138 0.000 0.577 7 K N -1.705 118.598 120.400 -0.162 0.000 1.694 7 K HA 0.258 4.510 4.320 -0.114 0.000 0.294 7 K C -1.266 175.235 176.600 -0.164 0.000 0.847 7 K CA -0.934 55.272 56.287 -0.134 0.000 0.439 7 K CB 1.801 34.239 32.500 -0.104 0.000 3.046 7 K HN -0.153 7.973 8.250 -0.206 0.000 1.079 8 I N 3.613 124.096 120.570 -0.146 0.000 2.978 8 I HA -0.153 3.934 4.170 -0.140 0.000 0.293 8 I C -1.364 174.605 176.117 -0.248 0.000 1.218 8 I CA 1.154 62.358 61.300 -0.160 0.000 1.393 8 I CB -0.312 37.614 38.000 -0.123 0.000 1.394 8 I HN 0.074 8.213 8.210 -0.118 0.000 0.541 9 I N 4.581 124.990 120.570 -0.268 0.000 2.410 9 I HA 0.290 4.152 4.170 -0.512 0.000 0.286 9 I C -1.402 174.501 176.117 -0.357 0.000 1.009 9 I CA -1.463 59.602 61.300 -0.392 0.000 1.111 9 I CB 1.587 39.349 38.000 -0.398 0.000 1.262 9 I HN 0.097 8.180 8.210 -0.211 0.000 0.443 10 G N 3.473 111.986 108.800 -0.479 0.000 2.371 10 G HA2 0.284 4.128 3.960 -0.194 0.000 0.326 10 G HA3 0.284 4.109 3.960 -0.224 0.000 0.326 10 G C -2.104 172.555 174.900 -0.400 0.000 1.127 10 G CA -1.284 43.624 45.100 -0.319 0.000 0.885 10 G HN 0.184 8.063 8.290 -0.685 0.000 0.477 11 S N -0.718 114.858 115.700 -0.208 0.000 2.536 11 S HA 0.189 4.446 4.470 -0.374 -0.011 0.246 11 S C -1.403 173.205 174.600 0.013 0.000 1.077 11 S CA -0.874 57.208 58.200 -0.196 0.000 1.091 11 S CB 1.585 64.683 63.200 -0.170 0.000 1.148 11 S HN 0.036 8.286 8.310 -0.100 0.000 0.447 12 R N 4.623 125.235 120.500 0.187 0.000 2.912 12 R HA 0.218 4.702 4.340 0.240 0.000 0.278 12 R C -1.467 175.244 176.300 0.685 0.000 1.533 12 R CA 0.146 56.465 56.100 0.366 0.000 1.061 12 R CB 1.656 32.140 30.300 0.307 0.000 1.313 12 R HN -0.094 8.217 8.270 0.068 0.000 0.443 13 T N 1.623 116.510 114.554 0.555 0.000 3.535 13 T HA 0.238 4.871 4.350 0.472 0.000 0.223 13 T C -0.688 174.110 174.700 0.164 0.000 0.933 13 T CA 0.061 62.439 62.100 0.463 0.000 1.445 13 T CB 0.945 70.091 68.868 0.463 0.000 1.286 13 T HN 0.020 8.391 8.240 0.379 0.096 0.436 14 A N -2.190 120.707 122.820 0.128 0.000 1.749 14 A HA 0.362 4.712 4.320 0.051 0.000 0.187 14 A C -0.532 177.089 177.584 0.061 0.000 1.742 14 A CA 0.124 52.199 52.037 0.063 0.000 1.133 14 A CB 2.051 21.068 19.000 0.028 0.000 0.996 14 A HN 0.354 8.538 8.150 0.156 0.059 0.585 15 G N -0.800 108.036 108.800 0.060 0.000 2.699 15 G HA2 -0.321 3.674 3.960 0.057 0.000 0.198 15 G HA3 -0.321 3.666 3.960 0.044 0.000 0.198 15 G C 0.433 175.354 174.900 0.034 0.000 1.033 15 G CA 0.288 45.417 45.100 0.049 0.000 0.728 15 G HN 0.399 8.639 8.290 0.064 0.089 0.484 16 E N 1.400 121.615 120.200 0.025 0.000 2.150 16 E HA -0.044 4.315 4.350 0.014 0.000 0.193 16 E C 0.398 177.007 176.600 0.014 0.000 0.985 16 E CA 1.032 57.441 56.400 0.015 0.000 0.814 16 E CB 0.133 29.837 29.700 0.007 0.000 0.752 16 E HN 0.344 8.656 8.360 0.025 0.063 0.466 17 G N -1.836 106.975 108.800 0.018 0.000 2.472 17 G HA2 -0.032 3.934 3.960 0.011 0.000 0.212 17 G HA3 -0.032 3.931 3.960 0.005 0.000 0.212 17 G C -2.177 172.739 174.900 0.026 0.000 1.484 17 G CA 0.104 45.213 45.100 0.014 0.000 0.542 17 G HN -0.204 8.079 8.290 0.025 0.022 1.118 18 A N -0.696 122.151 122.820 0.044 0.000 2.356 18 A HA 0.422 4.785 4.320 0.071 0.000 0.323 18 A C -2.390 175.272 177.584 0.130 0.000 1.119 18 A CA -0.860 51.228 52.037 0.084 0.000 0.790 18 A CB 2.140 21.198 19.000 0.096 0.000 1.273 18 A HN -0.170 8.003 8.150 0.038 0.000 0.452 19 M N -0.825 118.876 119.600 0.168 0.000 4.661 19 M HA 0.086 4.862 4.480 0.217 -0.165 0.587 19 M C -1.746 174.663 176.300 0.182 0.000 2.069 19 M CA 0.347 55.755 55.300 0.180 0.000 0.537 19 M CB 1.639 34.309 32.600 0.116 0.000 1.487 19 M HN 0.639 9.141 8.290 0.165 -0.112 0.625 20 E N -2.180 118.139 120.200 0.198 0.000 2.408 20 E HA 0.212 4.516 4.350 0.030 0.064 0.266 20 E C -2.925 173.612 176.600 -0.106 0.000 1.025 20 E CA -0.836 55.609 56.400 0.076 0.000 0.881 20 E CB 3.114 32.882 29.700 0.114 0.000 1.660 20 E HN 0.013 8.512 8.360 0.258 0.017 0.458 21 Y N -1.390 118.638 120.300 -0.452 0.000 3.267 21 Y HA 0.048 4.432 4.550 -0.438 -0.096 0.156 21 Y C -2.283 173.336 175.900 -0.470 0.000 0.922 21 Y CA 0.400 58.063 58.100 -0.728 0.000 1.867 21 Y CB 1.726 38.958 38.460 -2.047 0.000 1.383 21 Y HN 0.016 8.153 8.280 -0.239 0.000 0.284 22 L N 0.533 121.092 121.223 -1.107 0.000 2.371 22 L HA 0.093 3.862 4.340 -0.951 0.000 0.272 22 L C 0.494 176.741 176.870 -1.038 0.000 1.124 22 L CA -0.184 53.974 54.840 -1.137 0.000 0.816 22 L CB 1.015 42.365 42.059 -1.180 0.000 1.129 22 L HN 0.215 7.682 8.230 -1.074 0.118 0.448 23 I N -2.129 117.861 120.570 -0.967 0.000 4.548 23 I HA -0.358 3.122 4.170 -1.150 0.000 0.078 23 I C 0.135 175.540 176.117 -1.187 0.000 0.842 23 I CA 1.675 62.370 61.300 -1.008 0.000 0.398 23 I CB -1.153 36.550 38.000 -0.496 0.000 0.880 23 I HN -0.027 7.773 8.210 -0.683 0.000 0.514 24 E N -1.771 118.058 120.200 -0.619 0.000 4.155 24 E HA -0.252 3.960 4.350 -0.230 0.000 0.367 24 E C -1.019 175.499 176.600 -0.137 0.000 0.631 24 E CA 1.901 58.086 56.400 -0.358 0.000 1.351 24 E CB -0.815 28.673 29.700 -0.354 0.000 1.759 24 E HN 0.500 8.588 8.360 -0.453 0.000 0.401 25 W N -4.386 116.918 121.300 0.008 0.000 2.506 25 W HA 0.129 4.815 4.660 0.043 0.000 0.394 25 W C -0.707 175.825 176.519 0.021 0.000 0.920 25 W CA -3.348 54.023 57.345 0.044 0.000 2.221 25 W CB -0.415 29.112 29.460 0.112 0.000 1.197 25 W HN -0.784 6.879 8.180 -0.703 0.095 0.627 26 K N 2.121 122.602 120.400 0.136 0.000 3.903 26 K HA -0.552 4.042 4.320 0.028 -0.257 0.275 26 K C -0.661 176.020 176.600 0.135 0.000 0.825 26 K CA 1.015 57.354 56.287 0.087 0.000 0.684 26 K CB -1.715 30.816 32.500 0.052 0.000 1.707 26 K HN -0.071 8.117 8.250 0.012 0.069 0.435 27 D N -7.205 113.328 120.400 0.221 0.000 2.860 27 D HA -0.393 4.415 4.640 0.280 0.000 0.229 27 D C 0.250 176.594 176.300 0.074 0.000 1.169 27 D CA 0.888 54.998 54.000 0.183 0.000 0.737 27 D CB -1.174 39.668 40.800 0.070 0.000 1.080 27 D HN 0.171 8.683 8.370 0.237 0.000 0.424 28 G N -0.665 108.200 108.800 0.108 0.000 2.628 28 G HA2 -0.355 3.458 3.960 -0.244 0.000 0.217 28 G HA3 -0.355 3.535 3.960 -0.155 -0.023 0.217 28 G C -0.304 174.256 174.900 -0.566 0.000 1.240 28 G CA 1.689 46.654 45.100 -0.224 0.000 0.792 28 G HN 0.570 8.881 8.290 0.331 0.178 0.593 29 H N -0.161 118.751 119.070 -0.263 0.000 2.991 29 H HA 0.192 4.474 4.556 -0.458 0.000 0.304 29 H C -1.621 173.277 175.328 -0.716 0.000 1.040 29 H CA -2.276 53.422 56.048 -0.584 0.000 1.410 29 H CB -0.625 28.648 29.762 -0.815 0.000 1.529 29 H HN -0.076 8.181 8.280 -0.038 0.000 0.509 30 S N 2.840 118.335 115.700 -0.341 0.000 4.237 30 S HA -0.224 4.221 4.470 -0.041 0.000 0.446 30 S C -1.792 172.919 174.600 0.186 0.000 0.818 30 S CA 0.283 58.407 58.200 -0.128 0.000 1.265 30 S CB -0.176 62.868 63.200 -0.261 0.000 2.027 30 S HN 0.119 8.262 8.310 -0.278 0.000 0.438 31 P HA -0.224 4.711 4.420 0.858 0.000 0.243 31 P C -1.075 176.541 177.300 0.528 0.000 1.107 31 P CA 0.845 64.258 63.100 0.521 0.000 0.848 31 P CB 0.107 31.985 31.700 0.298 0.000 0.771 32 S N 1.912 118.043 115.700 0.718 0.000 2.806 32 S HA 0.225 4.937 4.470 0.402 0.000 0.315 32 S C -1.484 173.528 174.600 0.688 0.000 1.127 32 S CA -2.270 56.228 58.200 0.498 0.000 0.918 32 S CB 2.467 65.734 63.200 0.112 0.000 1.240 32 S HN -0.011 8.962 8.310 1.104 0.000 0.552 33 W N 2.953 124.396 121.300 0.238 0.000 2.282 33 W HA 0.258 5.271 4.660 0.588 0.000 0.322 33 W C -2.447 174.150 176.519 0.129 0.000 1.011 33 W CA -0.531 56.958 57.345 0.239 0.000 1.392 33 W CB -0.319 29.080 29.460 -0.102 0.000 1.215 33 W HN 0.207 8.575 8.180 0.314 0.000 0.394 34 V N 4.826 124.978 119.914 0.397 0.000 3.120 34 V HA 0.346 4.573 4.120 0.179 0.000 0.303 34 V C -2.449 173.826 176.094 0.302 0.000 1.238 34 V CA -3.695 58.715 62.300 0.183 0.000 1.008 34 V CB 3.512 35.164 31.823 -0.285 0.000 1.064 34 V HN -0.579 7.906 8.190 0.576 0.050 0.434 35 P HA 0.041 4.549 4.420 0.167 0.012 0.226 35 P C -1.328 176.099 177.300 0.210 0.000 1.146 35 P CA 1.488 64.692 63.100 0.172 0.000 0.773 35 P CB 0.551 32.314 31.700 0.104 0.000 0.772 36 S N -10.759 105.129 115.700 0.314 0.000 1.707 36 S HA 0.021 4.707 4.470 0.359 0.000 0.180 36 S C -1.048 173.870 174.600 0.529 0.000 0.716 36 S CA 0.120 58.534 58.200 0.356 0.000 1.700 36 S CB 0.382 63.693 63.200 0.184 0.000 1.074 36 S HN -0.377 8.050 8.310 0.301 0.064 0.418 37 S N -0.039 115.779 115.700 0.197 0.000 4.403 37 S HA 0.147 4.844 4.470 0.377 0.000 0.183 37 S C -2.220 171.819 174.600 -0.936 0.000 1.070 37 S CA 0.734 58.901 58.200 -0.055 0.000 1.145 37 S CB 1.322 64.540 63.200 0.030 0.000 1.585 37 S HN -0.571 7.754 8.310 0.025 0.000 0.634 38 Y N -1.770 118.082 120.300 -0.747 0.000 2.365 38 Y HA 0.009 4.091 4.550 -0.780 0.000 0.324 38 Y C -2.857 172.827 175.900 -0.360 0.000 1.330 38 Y CA 0.301 57.968 58.100 -0.721 0.000 1.271 38 Y CB 2.795 40.806 38.460 -0.748 0.000 1.306 38 Y HN -0.418 7.665 8.280 -0.328 0.000 0.451 39 I N -0.562 119.625 120.570 -0.637 0.000 3.554 39 I HA 0.250 4.524 4.170 0.174 0.000 0.321 39 I C -2.256 173.691 176.117 -0.284 0.000 1.484 39 I CA -1.505 59.676 61.300 -0.198 0.000 0.975 39 I CB 1.577 39.515 38.000 -0.103 0.000 1.528 39 I HN 0.348 7.946 8.210 -1.020 0.000 0.609 40 A N 1.889 124.185 122.820 -0.874 0.000 2.752 40 A HA -0.189 3.953 4.320 -0.297 0.000 0.292 40 A C -1.066 176.554 177.584 0.061 0.000 1.597 40 A CA 0.621 52.398 52.037 -0.432 0.000 1.241 40 A CB -1.517 17.138 19.000 -0.575 0.000 1.061 40 A HN 0.072 6.821 8.150 -2.335 0.000 0.576 41 A N 3.820 126.680 122.820 0.067 0.000 2.199 41 A HA -0.106 4.262 4.320 0.081 0.000 0.226 41 A C -1.589 176.023 177.584 0.047 0.000 2.886 41 A CA 0.031 52.138 52.037 0.117 0.000 1.837 41 A CB -0.307 18.851 19.000 0.263 0.000 0.196 41 A HN 0.329 8.455 8.150 -0.017 0.014 0.751 42 D N -1.961 118.444 120.400 0.008 0.000 4.044 42 D HA -0.289 4.342 4.640 -0.015 0.000 0.242 42 D C -2.000 174.293 176.300 -0.012 0.000 1.076 42 D CA 1.313 55.308 54.000 -0.008 0.000 1.171 42 D CB -0.084 40.711 40.800 -0.008 0.000 0.866 42 D HN 0.135 8.502 8.370 -0.007 0.000 0.413 43 V N -3.044 116.861 119.914 -0.015 0.000 3.130 43 V HA 0.627 4.733 4.120 -0.022 0.000 0.308 43 V C -2.347 173.737 176.094 -0.016 0.000 1.572 43 V CA -1.692 60.596 62.300 -0.019 0.000 1.012 43 V CB 2.637 34.449 31.823 -0.018 0.000 1.052 43 V HN -0.171 8.007 8.190 -0.020 0.000 0.478 44 V N -3.667 116.238 119.914 -0.014 0.000 2.612 44 V HA 0.510 4.879 4.120 -0.001 -0.249 0.301 44 V C 0.154 176.247 176.094 -0.001 0.000 1.059 44 V CA -2.535 59.763 62.300 -0.004 0.000 0.886 44 V CB 1.830 33.654 31.823 0.003 0.000 1.007 44 V HN -0.225 7.954 8.190 -0.018 0.000 0.426 45 S N 4.888 120.592 115.700 0.007 0.000 3.319 45 S HA -0.558 3.935 4.470 0.038 0.000 0.319 45 S C -1.874 172.725 174.600 -0.002 0.000 1.236 45 S CA 1.744 59.956 58.200 0.021 0.000 0.964 45 S CB -0.185 63.036 63.200 0.035 0.000 1.040 45 S HN 0.711 9.028 8.310 0.012 0.000 0.620 46 E N -5.311 114.867 120.200 -0.037 0.000 2.470 46 E HA 0.001 4.275 4.350 -0.127 0.000 0.287 46 E C -2.545 174.030 176.600 -0.041 0.000 1.126 46 E CA -0.977 55.382 56.400 -0.069 0.000 0.902 46 E CB 2.780 32.463 29.700 -0.029 0.000 1.196 46 E HN -0.696 7.578 8.360 -0.036 0.064 0.430 47 Y N 0.000 120.132 120.300 -0.279 0.000 0.000 47 Y HA 0.000 4.519 4.550 -0.047 0.003 0.000 47 Y CA 0.000 58.017 58.100 -0.139 0.000 0.000 47 Y CB 0.000 38.342 38.460 -0.197 0.000 0.000 47 Y HN 0.000 8.110 8.280 -0.284 0.000 0.000