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 3gym_1_I DATA FIRST_RESID 2 DATA SEQUENCE PDFcLEPPYT GPcKARIIRY FYNAKAGLcQ TFVYGGcRAK RNNFKSAEDc DATA SEQUENCE MRTc 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.028 177.300 -0.454 0.000 1.155 2 P CA 0.000 62.911 63.100 -0.315 0.000 0.800 2 P CB 0.000 31.547 31.700 -0.256 0.000 0.726 3 D N -2.055 118.129 120.400 -0.359 0.000 4.719 3 D HA -0.142 4.498 4.640 -0.000 0.000 0.171 3 D C 0.943 177.122 176.300 -0.201 0.000 0.630 3 D CA 1.187 55.024 54.000 -0.272 0.000 1.506 3 D CB -1.857 38.799 40.800 -0.240 0.000 0.995 3 D HN 0.245 nan 8.370 nan 0.000 0.563 4 F N 1.308 121.283 119.950 0.041 0.000 2.583 4 F HA 0.125 4.652 4.527 -0.000 0.000 0.297 4 F C 2.171 178.029 175.800 0.096 0.000 1.131 4 F CA 0.732 58.759 58.000 0.045 0.000 1.467 4 F CB -1.044 37.969 39.000 0.022 0.000 1.097 4 F HN 0.145 nan 8.300 nan 0.000 0.586 5 c N 1.281 119.807 118.600 -0.124 0.000 2.443 5 c HA -0.031 4.539 4.570 -0.000 0.000 0.290 5 c C 2.516 176.755 174.090 0.248 0.000 1.476 5 c CA 0.620 57.030 56.329 0.136 0.000 1.772 5 c CB -1.730 40.726 42.510 -0.090 0.000 1.714 5 c HN 0.649 nan 8.230 nan 0.000 0.562 6 L N 0.608 121.925 121.223 0.155 0.000 2.529 6 L HA 0.082 4.422 4.340 -0.000 0.000 0.223 6 L C 1.323 178.265 176.870 0.121 0.000 1.113 6 L CA 0.289 55.210 54.840 0.135 0.000 0.861 6 L CB -0.433 41.673 42.059 0.079 0.000 1.012 6 L HN 0.521 nan 8.230 nan 0.000 0.461 7 E N 1.438 121.721 120.200 0.139 0.000 2.383 7 E HA 0.227 4.576 4.350 -0.000 0.000 0.264 7 E C -2.404 174.218 176.600 0.037 0.000 1.050 7 E CA -2.106 54.342 56.400 0.080 0.000 0.896 7 E CB 0.051 29.796 29.700 0.075 0.000 0.982 7 E HN -0.070 nan 8.360 nan 0.000 0.424 8 P HA 0.102 nan 4.420 nan 0.000 0.272 8 P C -2.370 174.735 177.300 -0.324 0.000 1.230 8 P CA -1.097 61.896 63.100 -0.178 0.000 0.788 8 P CB -0.255 31.368 31.700 -0.128 0.000 0.949 9 P HA -0.014 nan 4.420 nan 0.000 0.268 9 P C -1.269 175.753 177.300 -0.462 0.000 1.204 9 P CA 0.437 62.915 63.100 -1.037 0.000 0.768 9 P CB 0.119 30.721 31.700 -1.830 0.000 0.842 10 Y N 2.199 122.276 120.300 -0.372 0.000 2.356 10 Y HA 0.223 4.773 4.550 -0.000 0.000 0.334 10 Y C 1.289 177.329 175.900 0.232 0.000 0.958 10 Y CA 0.001 58.070 58.100 -0.052 0.000 1.196 10 Y CB 1.150 39.595 38.460 -0.025 0.000 1.137 10 Y HN 0.267 nan 8.280 nan 0.000 0.485 11 T N 3.846 118.316 114.554 -0.139 0.000 2.896 11 T HA 0.254 4.604 4.350 -0.000 0.000 0.263 11 T C 0.732 175.330 174.700 -0.170 0.000 1.050 11 T CA 1.222 63.340 62.100 0.030 0.000 1.140 11 T CB -0.710 68.140 68.868 -0.030 0.000 0.877 11 T HN 1.148 nan 8.240 nan 0.000 0.457 12 G N 1.372 109.740 108.800 -0.720 0.000 2.795 12 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.664 12 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.664 12 G C -2.233 172.536 174.900 -0.218 0.000 1.381 12 G CA -0.480 44.337 45.100 -0.472 0.000 0.853 12 G HN 0.161 nan 8.290 nan 0.000 0.545 13 P HA 0.157 nan 4.420 nan 0.000 0.222 13 P C 1.170 178.425 177.300 -0.076 0.000 1.153 13 P CA 0.915 63.980 63.100 -0.059 0.000 0.798 13 P CB 0.189 31.888 31.700 -0.002 0.000 0.796 14 c N 0.552 119.092 118.600 -0.099 0.000 2.656 14 c HA 0.179 4.749 4.570 -0.000 0.000 0.391 14 c C 1.386 175.394 174.090 -0.136 0.000 1.300 14 c CA -0.043 56.217 56.329 -0.115 0.000 2.302 14 c CB -0.318 42.108 42.510 -0.141 0.000 2.655 14 c HN 0.192 nan 8.230 nan 0.000 0.656 15 K N 1.010 121.343 120.400 -0.111 0.000 2.861 15 K HA 0.375 4.695 4.320 -0.000 0.000 0.210 15 K C 0.219 176.758 176.600 -0.102 0.000 1.112 15 K CA -0.069 56.158 56.287 -0.100 0.000 1.076 15 K CB 0.437 32.895 32.500 -0.070 0.000 0.853 15 K HN 0.746 nan 8.250 nan 0.000 0.463 16 A N 1.220 123.958 122.820 -0.136 0.000 2.272 16 A HA 0.370 4.690 4.320 -0.000 0.000 0.275 16 A C -0.254 177.254 177.584 -0.126 0.000 1.096 16 A CA -0.460 51.504 52.037 -0.123 0.000 0.822 16 A CB 0.439 19.355 19.000 -0.140 0.000 1.088 16 A HN 0.410 nan 8.150 nan 0.000 0.495 17 R N 1.188 121.630 120.500 -0.096 0.000 2.575 17 R HA 0.479 4.819 4.340 -0.000 0.000 0.281 17 R C -1.547 174.703 176.300 -0.083 0.000 1.272 17 R CA -0.100 55.948 56.100 -0.086 0.000 1.417 17 R CB -0.264 30.000 30.300 -0.060 0.000 1.121 17 R HN 0.653 nan 8.270 nan 0.000 0.583 18 I N 4.648 125.155 120.570 -0.104 0.000 2.321 18 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 18 I C 0.078 176.141 176.117 -0.090 0.000 0.998 18 I CA -0.856 60.404 61.300 -0.067 0.000 1.227 18 I CB 1.478 39.459 38.000 -0.031 0.000 1.368 18 I HN 0.319 nan 8.210 nan 0.000 0.466 19 I N 7.146 127.661 120.570 -0.092 0.000 2.416 19 I HA 0.318 4.488 4.170 -0.000 0.000 0.288 19 I C 0.432 176.441 176.117 -0.180 0.000 1.051 19 I CA 0.066 61.270 61.300 -0.160 0.000 1.375 19 I CB 0.303 38.230 38.000 -0.121 0.000 1.407 19 I HN 0.533 nan 8.210 nan 0.000 0.516 20 R N 4.988 125.274 120.500 -0.356 0.000 2.855 20 R HA 0.482 4.822 4.340 -0.000 0.000 0.266 20 R C -1.398 174.867 176.300 -0.058 0.000 1.034 20 R CA -0.915 55.057 56.100 -0.213 0.000 0.944 20 R CB 1.829 31.911 30.300 -0.364 0.000 1.219 20 R HN 0.308 nan 8.270 nan 0.000 0.474 21 Y N 0.755 121.263 120.300 0.345 0.000 2.387 21 Y HA 0.470 5.020 4.550 -0.000 0.000 0.336 21 Y C 0.173 176.533 175.900 0.766 0.000 1.067 21 Y CA -0.566 57.808 58.100 0.457 0.000 1.114 21 Y CB 1.341 39.950 38.460 0.249 0.000 1.208 21 Y HN 0.477 nan 8.280 nan 0.000 0.458 22 F N 0.754 121.081 119.950 0.628 0.000 2.613 22 F HA 0.572 5.099 4.527 -0.000 0.000 0.314 22 F C -1.892 174.114 175.800 0.343 0.000 1.075 22 F CA -1.885 56.396 58.000 0.468 0.000 0.945 22 F CB 0.929 39.968 39.000 0.065 0.000 1.310 22 F HN 0.382 nan 8.300 nan 0.000 0.467 23 Y N 3.071 123.509 120.300 0.230 0.000 2.336 23 Y HA 0.353 4.903 4.550 -0.000 0.000 0.335 23 Y C -0.252 175.703 175.900 0.091 0.000 1.046 23 Y CA -0.631 57.469 58.100 -0.001 0.000 1.198 23 Y CB 0.544 39.036 38.460 0.053 0.000 1.182 23 Y HN 0.761 nan 8.280 nan 0.000 0.502 24 N N 5.055 123.385 118.700 -0.618 0.000 2.602 24 N HA 0.198 4.938 4.740 -0.000 0.000 0.238 24 N C 0.373 175.507 175.510 -0.627 0.000 1.084 24 N CA 0.456 53.310 53.050 -0.327 0.000 0.952 24 N CB 1.010 39.341 38.487 -0.259 0.000 1.244 24 N HN 0.884 nan 8.380 nan 0.000 0.512 25 A N 3.891 126.494 122.820 -0.362 0.000 2.015 25 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 25 A C 2.049 179.568 177.584 -0.108 0.000 1.163 25 A CA 1.102 53.014 52.037 -0.207 0.000 0.646 25 A CB -0.216 18.896 19.000 0.186 0.000 0.806 25 A HN 0.691 nan 8.150 nan 0.000 0.448 26 K N -0.299 120.054 120.400 -0.078 0.000 2.103 26 K HA 0.031 4.351 4.320 -0.000 0.000 0.204 26 K C 1.876 178.435 176.600 -0.069 0.000 1.052 26 K CA 1.061 57.324 56.287 -0.041 0.000 0.945 26 K CB -0.226 32.266 32.500 -0.013 0.000 0.722 26 K HN 0.349 nan 8.250 nan 0.000 0.443 27 A N 0.349 123.095 122.820 -0.124 0.000 2.123 27 A HA 0.183 4.503 4.320 -0.000 0.000 0.214 27 A C 1.277 178.775 177.584 -0.143 0.000 1.152 27 A CA 0.804 52.770 52.037 -0.119 0.000 0.728 27 A CB -0.348 18.576 19.000 -0.127 0.000 0.814 27 A HN 0.509 nan 8.150 nan 0.000 0.464 28 G N -1.389 107.279 108.800 -0.220 0.000 2.246 28 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.273 28 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.273 28 G C -0.270 174.532 174.900 -0.163 0.000 1.055 28 G CA 0.701 45.714 45.100 -0.146 0.000 0.851 28 G HN 1.084 nan 8.290 nan 0.000 0.500 29 L N -0.981 120.010 121.223 -0.387 0.000 2.434 29 L HA 0.732 5.072 4.340 -0.000 0.000 0.260 29 L C -0.158 176.533 176.870 -0.298 0.000 0.983 29 L CA -0.767 53.933 54.840 -0.233 0.000 0.820 29 L CB 1.991 43.941 42.059 -0.182 0.000 1.361 29 L HN 0.174 nan 8.230 nan 0.000 0.410 30 c N 3.115 121.647 118.600 -0.114 0.000 2.256 30 c HA 0.626 5.196 4.570 -0.000 0.000 0.333 30 c C 0.093 174.150 174.090 -0.056 0.000 1.183 30 c CA -0.220 56.062 56.329 -0.079 0.000 1.692 30 c CB 0.061 42.558 42.510 -0.022 0.000 2.274 30 c HN 0.744 nan 8.230 nan 0.000 0.509 31 Q N 2.044 121.643 119.800 -0.335 0.000 2.257 31 Q HA 0.548 4.888 4.340 -0.000 0.000 0.262 31 Q C 0.151 176.070 176.000 -0.136 0.000 0.997 31 Q CA -0.094 55.506 55.803 -0.338 0.000 0.873 31 Q CB 1.433 29.735 28.738 -0.726 0.000 1.312 31 Q HN 0.755 nan 8.270 nan 0.000 0.450 32 T N 0.560 115.074 114.554 -0.067 0.000 2.856 32 T HA 0.657 5.007 4.350 -0.000 0.000 0.292 32 T C -0.330 174.552 174.700 0.303 0.000 0.980 32 T CA -0.547 61.481 62.100 -0.121 0.000 1.091 32 T CB 0.189 68.876 68.868 -0.302 0.000 0.936 32 T HN 0.439 nan 8.240 nan 0.000 0.503 33 F N 0.638 120.667 119.950 0.133 0.000 2.664 33 F HA 0.805 5.332 4.527 -0.000 0.000 0.329 33 F C -1.503 174.343 175.800 0.077 0.000 1.090 33 F CA -2.021 56.068 58.000 0.147 0.000 0.978 33 F CB 0.814 39.923 39.000 0.182 0.000 1.378 33 F HN 0.387 nan 8.300 nan 0.000 0.495 34 V N 2.964 122.865 119.914 -0.022 0.000 2.364 34 V HA 0.211 4.331 4.120 -0.000 0.000 0.272 34 V C -0.986 175.017 176.094 -0.153 0.000 1.036 34 V CA -0.526 61.685 62.300 -0.147 0.000 0.880 34 V CB 0.409 32.212 31.823 -0.033 0.000 0.991 34 V HN 0.739 nan 8.190 nan 0.000 0.460 35 Y N 3.626 123.650 120.300 -0.461 0.000 2.352 35 Y HA 0.621 5.171 4.550 -0.000 0.000 0.326 35 Y C 1.162 176.984 175.900 -0.129 0.000 1.166 35 Y CA -0.681 57.258 58.100 -0.269 0.000 1.182 35 Y CB 1.987 40.243 38.460 -0.340 0.000 1.216 35 Y HN 0.573 nan 8.280 nan 0.000 0.474 36 G N 1.346 109.788 108.800 -0.597 0.000 2.683 36 G HA2 0.319 4.279 3.960 -0.000 0.000 0.213 36 G HA3 0.319 4.279 3.960 -0.000 0.000 0.213 36 G C 0.901 175.411 174.900 -0.650 0.000 1.142 36 G CA 0.271 45.073 45.100 -0.497 0.000 0.793 36 G HN 1.629 nan 8.290 nan 0.000 0.534 37 G N -1.663 106.357 108.800 -1.300 0.000 2.192 37 G HA2 -0.112 3.847 3.960 -0.000 0.000 0.193 37 G HA3 -0.112 3.847 3.960 -0.000 0.000 0.193 37 G C 0.236 174.918 174.900 -0.363 0.000 0.999 37 G CA 0.249 44.915 45.100 -0.724 0.000 0.659 37 G HN 1.539 nan 8.290 nan 0.000 0.503 38 c N -2.694 115.726 118.600 -0.299 0.000 3.285 38 c HA 0.818 5.388 4.570 -0.000 0.000 0.325 38 c C 0.780 175.039 174.090 0.281 0.000 1.304 38 c CA -0.179 56.206 56.329 0.094 0.000 1.319 38 c CB 1.362 43.889 42.510 0.028 0.000 1.640 38 c HN 1.162 nan 8.230 nan 0.000 0.477 39 R N -0.677 119.982 120.500 0.264 0.000 3.878 39 R HA -0.134 4.205 4.340 -0.000 0.000 0.330 39 R C 0.515 177.024 176.300 0.349 0.000 1.186 39 R CA 0.911 57.169 56.100 0.263 0.000 0.885 39 R CB -2.184 28.289 30.300 0.289 0.000 1.377 39 R HN 1.703 nan 8.270 nan 0.000 0.523 40 A N 1.866 124.896 122.820 0.350 0.000 2.584 40 A HA 0.086 4.406 4.320 -0.000 0.000 0.239 40 A C 0.960 178.531 177.584 -0.022 0.000 1.043 40 A CA 0.546 52.641 52.037 0.096 0.000 0.756 40 A CB 0.378 19.190 19.000 -0.312 0.000 0.963 40 A HN 0.151 nan 8.150 nan 0.000 0.511 41 K N 1.799 122.170 120.400 -0.050 0.000 2.583 41 K HA 0.243 4.563 4.320 -0.000 0.000 0.266 41 K C 1.092 177.517 176.600 -0.293 0.000 1.037 41 K CA -0.388 55.787 56.287 -0.187 0.000 0.996 41 K CB 0.241 32.634 32.500 -0.180 0.000 1.307 41 K HN 0.721 nan 8.250 nan 0.000 0.502 42 R N 0.430 120.666 120.500 -0.440 0.000 2.223 42 R HA 0.009 4.349 4.340 -0.000 0.000 0.198 42 R C 0.561 176.421 176.300 -0.734 0.000 0.984 42 R CA 0.130 55.734 56.100 -0.825 0.000 1.018 42 R CB -0.010 29.381 30.300 -1.516 0.000 0.945 42 R HN 0.382 nan 8.270 nan 0.000 0.479 43 N N 2.104 120.680 118.700 -0.206 0.000 3.178 43 N HA -0.038 4.701 4.740 -0.000 0.000 0.300 43 N C -1.398 174.210 175.510 0.165 0.000 1.242 43 N CA 0.142 53.339 53.050 0.246 0.000 1.192 43 N CB -0.279 38.444 38.487 0.393 0.000 1.463 43 N HN 0.056 nan 8.380 nan 0.000 0.539 44 N N 2.205 120.771 118.700 -0.222 0.000 2.752 44 N HA 0.155 4.895 4.740 -0.000 0.000 0.268 44 N C -1.933 173.388 175.510 -0.316 0.000 1.190 44 N CA -0.244 52.817 53.050 0.019 0.000 0.897 44 N CB 0.038 38.484 38.487 -0.068 0.000 1.515 44 N HN -0.014 nan 8.380 nan 0.000 0.567 45 F N 1.620 121.727 119.950 0.261 0.000 2.561 45 F HA 0.454 4.981 4.527 -0.000 0.000 0.321 45 F C 1.507 177.426 175.800 0.197 0.000 1.065 45 F CA -0.842 57.273 58.000 0.191 0.000 0.934 45 F CB 1.950 41.069 39.000 0.198 0.000 1.215 45 F HN 0.226 nan 8.300 nan 0.000 0.471 46 K N 0.326 120.900 120.400 0.291 0.000 2.366 46 K HA 0.061 4.380 4.320 -0.000 0.000 0.198 46 K C -0.090 176.670 176.600 0.267 0.000 1.044 46 K CA 0.488 56.908 56.287 0.222 0.000 0.973 46 K CB 0.107 32.688 32.500 0.135 0.000 0.767 46 K HN 0.585 nan 8.250 nan 0.000 0.475 47 S N -2.290 113.549 115.700 0.232 0.000 2.556 47 S HA 0.634 5.104 4.470 -0.000 0.000 0.271 47 S C 0.639 175.014 174.600 -0.375 0.000 1.135 47 S CA -0.565 57.631 58.200 -0.006 0.000 0.858 47 S CB 1.781 64.974 63.200 -0.011 0.000 1.114 47 S HN -0.045 nan 8.310 nan 0.000 0.468 48 A N 1.516 123.761 122.820 -0.958 0.000 1.940 48 A HA -0.123 4.196 4.320 -0.000 0.000 0.219 48 A C 2.024 179.342 177.584 -0.444 0.000 1.176 48 A CA 1.756 53.188 52.037 -1.009 0.000 0.631 48 A CB -0.932 17.541 19.000 -0.878 0.000 0.814 48 A HN 0.958 nan 8.150 nan 0.000 0.446 49 E N -0.669 119.358 120.200 -0.289 0.000 2.170 49 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 49 E C 1.277 177.783 176.600 -0.155 0.000 0.981 49 E CA 0.963 57.252 56.400 -0.186 0.000 0.830 49 E CB -0.478 29.150 29.700 -0.120 0.000 0.775 49 E HN 0.486 nan 8.360 nan 0.000 0.470 50 D N 1.235 121.572 120.400 -0.106 0.000 2.182 50 D HA -0.159 4.481 4.640 -0.000 0.000 0.201 50 D C 1.939 178.128 176.300 -0.184 0.000 0.986 50 D CA 0.974 54.978 54.000 0.006 0.000 0.847 50 D CB -0.263 40.646 40.800 0.181 0.000 0.942 50 D HN 0.252 nan 8.370 nan 0.000 0.467 51 c N -0.289 117.997 118.600 -0.524 0.000 2.675 51 c HA -0.008 4.561 4.570 -0.000 0.000 0.285 51 c C 2.599 176.321 174.090 -0.613 0.000 1.282 51 c CA 0.538 56.179 56.329 -1.146 0.000 1.708 51 c CB -1.097 40.937 42.510 -0.793 0.000 2.134 51 c HN 0.275 nan 8.230 nan 0.000 0.494 52 M N 1.135 120.524 119.600 -0.350 0.000 2.108 52 M HA -0.154 4.326 4.480 -0.000 0.000 0.257 52 M C 2.305 178.471 176.300 -0.224 0.000 1.071 52 M CA 1.962 57.123 55.300 -0.231 0.000 1.093 52 M CB -1.686 30.828 32.600 -0.143 0.000 1.345 52 M HN 0.610 nan 8.290 nan 0.000 0.403 53 R N -0.535 119.853 120.500 -0.187 0.000 2.103 53 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 53 R C 1.942 178.172 176.300 -0.117 0.000 1.132 53 R CA 2.543 58.571 56.100 -0.121 0.000 0.925 53 R CB -0.664 29.593 30.300 -0.072 0.000 0.842 53 R HN 0.284 nan 8.270 nan 0.000 0.430 54 T N 0.055 114.547 114.554 -0.102 0.000 2.759 54 T HA -0.107 4.243 4.350 -0.000 0.000 0.269 54 T C 0.812 175.414 174.700 -0.163 0.000 1.042 54 T CA 1.184 63.272 62.100 -0.020 0.000 1.140 54 T CB -0.311 68.715 68.868 0.263 0.000 0.864 54 T HN 0.607 nan 8.240 nan 0.000 0.455 55 c N 0.000 118.402 118.600 -0.329 0.000 2.653 55 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 55 c CA 0.000 56.003 56.329 -0.543 0.000 1.963 55 c CB 0.000 42.111 42.510 -0.665 0.000 2.134 55 c HN 0.000 nan 8.230 nan 0.000 0.568