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 2gpe_1_D DATA FIRST_RESID 2 DATA SEQUENCE GTTTMGVKLD DATRERIKSA ATRIDRTPHW LIKQAIFSYL EQLENSDT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 2 G C 0.000 174.916 174.900 0.026 0.000 0.946 2 G CA 0.000 45.112 45.100 0.020 0.000 0.502 3 T N 0.508 115.078 114.554 0.026 0.000 2.876 3 T HA 0.785 5.136 4.350 0.001 0.000 0.289 3 T C -0.327 174.388 174.700 0.025 0.000 1.014 3 T CA -0.118 62.001 62.100 0.031 0.000 0.986 3 T CB 1.709 70.599 68.868 0.035 0.000 1.021 3 T HN 1.180 nan 8.240 nan 0.000 0.458 4 T N -0.785 113.785 114.554 0.026 0.000 2.893 4 T HA 0.583 4.934 4.350 0.001 0.000 0.293 4 T C -0.477 174.237 174.700 0.025 0.000 1.027 4 T CA -0.792 61.320 62.100 0.020 0.000 0.988 4 T CB 1.463 70.340 68.868 0.014 0.000 1.043 4 T HN 0.348 nan 8.240 nan 0.000 0.461 5 T N 4.646 119.214 114.554 0.022 0.000 2.723 5 T HA 0.362 4.712 4.350 0.001 0.000 0.297 5 T C 0.278 174.988 174.700 0.016 0.000 0.925 5 T CA -0.493 61.623 62.100 0.028 0.000 1.030 5 T CB 0.028 68.911 68.868 0.025 0.000 0.905 5 T HN 0.535 nan 8.240 nan 0.000 0.502 6 M N 3.043 122.649 119.600 0.010 0.000 2.146 6 M HA 0.325 4.805 4.480 0.001 0.000 0.357 6 M C 0.958 177.257 176.300 -0.002 0.000 1.261 6 M CA -0.516 54.782 55.300 -0.003 0.000 1.106 6 M CB 1.092 33.680 32.600 -0.020 0.000 1.612 6 M HN 0.666 nan 8.290 nan 0.000 0.470 7 G N 2.976 111.774 108.800 -0.003 0.000 2.333 7 G HA2 0.482 4.442 3.960 0.001 0.000 0.290 7 G HA3 0.482 4.442 3.960 0.001 0.000 0.290 7 G C -0.578 174.315 174.900 -0.012 0.000 1.150 7 G CA -0.389 44.709 45.100 -0.003 0.000 0.895 7 G HN 0.559 nan 8.290 nan 0.000 0.444 8 V N 1.855 121.760 119.914 -0.015 0.000 2.357 8 V HA 0.662 4.783 4.120 0.001 0.000 0.284 8 V C 0.533 176.616 176.094 -0.019 0.000 1.018 8 V CA -1.075 61.210 62.300 -0.024 0.000 0.841 8 V CB 0.879 32.678 31.823 -0.039 0.000 0.991 8 V HN 0.961 nan 8.190 nan 0.000 0.437 9 K N 5.718 126.107 120.400 -0.019 0.000 2.285 9 K HA 0.786 5.106 4.320 0.001 0.000 0.286 9 K C -0.913 175.676 176.600 -0.020 0.000 1.072 9 K CA -0.142 56.136 56.287 -0.015 0.000 0.913 9 K CB 0.516 33.008 32.500 -0.013 0.000 1.067 9 K HN 0.703 nan 8.250 nan 0.000 0.479 10 L N 2.529 123.742 121.223 -0.017 0.000 2.381 10 L HA 0.413 4.753 4.340 0.001 0.000 0.268 10 L C -0.253 176.609 176.870 -0.014 0.000 0.997 10 L CA -1.448 53.380 54.840 -0.019 0.000 0.818 10 L CB 2.290 44.336 42.059 -0.021 0.000 1.310 10 L HN 0.931 nan 8.230 nan 0.000 0.416 11 D N -0.299 120.092 120.400 -0.015 0.000 2.357 11 D HA -0.012 4.628 4.640 0.001 0.000 0.242 11 D C 0.334 176.629 176.300 -0.009 0.000 1.153 11 D CA -0.306 53.688 54.000 -0.011 0.000 0.918 11 D CB 0.895 41.688 40.800 -0.011 0.000 1.181 11 D HN 0.398 nan 8.370 nan 0.000 0.435 12 D N 0.794 121.190 120.400 -0.006 0.000 2.178 12 D HA -0.151 4.490 4.640 0.001 0.000 0.201 12 D C 1.928 178.226 176.300 -0.003 0.000 0.980 12 D CA 1.765 55.763 54.000 -0.003 0.000 0.842 12 D CB -0.327 40.472 40.800 -0.002 0.000 0.948 12 D HN 0.606 nan 8.370 nan 0.000 0.472 13 A N 0.635 123.452 122.820 -0.005 0.000 1.883 13 A HA -0.205 4.116 4.320 0.001 0.000 0.217 13 A C 2.413 179.993 177.584 -0.006 0.000 1.186 13 A CA 2.306 54.340 52.037 -0.005 0.000 0.624 13 A CB -0.989 18.008 19.000 -0.006 0.000 0.822 13 A HN 0.219 nan 8.150 nan 0.000 0.444 14 T N -0.837 113.711 114.554 -0.010 0.000 2.708 14 T HA -0.165 4.185 4.350 0.001 0.000 0.266 14 T C 2.046 176.741 174.700 -0.009 0.000 1.037 14 T CA 1.570 63.662 62.100 -0.014 0.000 1.146 14 T CB -0.254 68.601 68.868 -0.022 0.000 0.865 14 T HN 0.572 nan 8.240 nan 0.000 0.435 15 R N 0.921 121.417 120.500 -0.006 0.000 2.105 15 R HA -0.130 4.210 4.340 0.001 0.000 0.239 15 R C 2.508 178.811 176.300 0.006 0.000 1.135 15 R CA 1.457 57.558 56.100 0.001 0.000 0.967 15 R CB -0.146 30.156 30.300 0.002 0.000 0.861 15 R HN 0.297 nan 8.270 nan 0.000 0.442 16 E N 0.778 120.980 120.200 0.004 0.000 2.072 16 E HA -0.199 4.151 4.350 0.001 0.000 0.191 16 E C 1.889 178.493 176.600 0.007 0.000 0.985 16 E CA 1.277 57.680 56.400 0.006 0.000 0.801 16 E CB 0.026 29.728 29.700 0.003 0.000 0.750 16 E HN 0.377 nan 8.360 nan 0.000 0.452 17 R N 0.000 120.503 120.500 0.004 0.000 2.081 17 R HA -0.069 4.272 4.340 0.001 0.000 0.235 17 R C 2.667 178.974 176.300 0.011 0.000 1.131 17 R CA 1.464 57.567 56.100 0.005 0.000 0.960 17 R CB -0.326 29.974 30.300 -0.001 0.000 0.856 17 R HN 0.227 nan 8.270 nan 0.000 0.436 18 I N 0.977 121.554 120.570 0.011 0.000 2.179 18 I HA -0.311 3.860 4.170 0.001 0.000 0.242 18 I C 2.216 178.352 176.117 0.033 0.000 1.088 18 I CA 1.534 62.846 61.300 0.021 0.000 1.357 18 I CB -0.193 37.816 38.000 0.015 0.000 1.051 18 I HN 0.105 nan 8.210 nan 0.000 0.409 19 K N 0.288 120.704 120.400 0.027 0.000 2.057 19 K HA -0.137 4.183 4.320 0.001 0.000 0.207 19 K C 2.305 178.920 176.600 0.025 0.000 1.049 19 K CA 1.776 58.080 56.287 0.028 0.000 0.931 19 K CB -0.172 32.341 32.500 0.022 0.000 0.714 19 K HN 0.180 nan 8.250 nan 0.000 0.440 20 S N 0.633 116.344 115.700 0.019 0.000 2.368 20 S HA -0.130 4.340 4.470 0.001 0.000 0.224 20 S C 2.094 176.706 174.600 0.019 0.000 1.029 20 S CA 1.217 59.426 58.200 0.016 0.000 0.988 20 S CB -0.188 63.019 63.200 0.012 0.000 0.838 20 S HN 0.438 nan 8.310 nan 0.000 0.462 21 A N 1.519 124.355 122.820 0.026 0.000 1.898 21 A HA 0.192 4.513 4.320 0.001 0.000 0.216 21 A C 2.340 179.950 177.584 0.043 0.000 1.181 21 A CA 1.579 53.636 52.037 0.034 0.000 0.620 21 A CB -1.034 17.990 19.000 0.039 0.000 0.819 21 A HN 0.497 nan 8.150 nan 0.000 0.442 22 A N -0.840 122.012 122.820 0.053 0.000 1.902 22 A HA -0.083 4.238 4.320 0.001 0.000 0.217 22 A C 2.291 179.889 177.584 0.023 0.000 1.181 22 A CA 2.274 54.348 52.037 0.061 0.000 0.623 22 A CB -1.302 17.748 19.000 0.083 0.000 0.818 22 A HN 0.421 nan 8.150 nan 0.000 0.443 23 T N -0.336 114.229 114.554 0.018 0.000 2.788 23 T HA -0.150 4.201 4.350 0.001 0.000 0.268 23 T C 2.017 176.713 174.700 -0.005 0.000 1.044 23 T CA 1.591 63.692 62.100 0.003 0.000 1.139 23 T CB -0.244 68.627 68.868 0.005 0.000 0.867 23 T HN 0.503 nan 8.240 nan 0.000 0.454 24 R N 0.763 121.264 120.500 0.002 0.000 2.120 24 R HA 0.019 4.360 4.340 0.001 0.000 0.234 24 R C 2.206 178.500 176.300 -0.011 0.000 1.123 24 R CA 1.186 57.285 56.100 -0.001 0.000 0.975 24 R CB -0.373 29.931 30.300 0.007 0.000 0.866 24 R HN 0.583 nan 8.270 nan 0.000 0.446 25 I N -2.757 117.803 120.570 -0.016 0.000 3.928 25 I HA 0.239 4.409 4.170 0.001 0.000 0.335 25 I C -0.418 175.643 176.117 -0.094 0.000 1.325 25 I CA -0.273 61.002 61.300 -0.042 0.000 1.107 25 I CB 0.343 38.330 38.000 -0.022 0.000 1.014 25 I HN -0.083 nan 8.210 nan 0.000 0.400 26 D N 2.629 122.984 120.400 -0.075 0.000 2.705 26 D HA -0.170 4.471 4.640 0.001 0.000 0.240 26 D C -0.370 175.831 176.300 -0.165 0.000 1.137 26 D CA 0.682 54.625 54.000 -0.096 0.000 0.677 26 D CB -0.118 40.626 40.800 -0.092 0.000 1.049 26 D HN 0.421 nan 8.370 nan 0.000 0.427 27 R N -0.504 119.908 120.500 -0.146 0.000 2.867 27 R HA 0.631 4.971 4.340 0.001 0.000 0.268 27 R C 0.266 176.564 176.300 -0.004 0.000 1.014 27 R CA -0.336 55.647 56.100 -0.195 0.000 0.946 27 R CB 0.850 30.954 30.300 -0.327 0.000 1.208 27 R HN 0.261 nan 8.270 nan 0.000 0.477 28 T N -1.640 112.964 114.554 0.083 0.000 2.899 28 T HA 0.221 4.571 4.350 0.001 0.000 0.295 28 T C -1.777 173.046 174.700 0.205 0.000 1.033 28 T CA -1.397 60.790 62.100 0.145 0.000 1.084 28 T CB 1.116 70.091 68.868 0.179 0.000 0.979 28 T HN 0.155 nan 8.240 nan 0.000 0.532 29 P HA -0.206 nan 4.420 nan 0.000 0.216 29 P C 1.443 178.833 177.300 0.151 0.000 1.150 29 P CA 1.183 64.363 63.100 0.132 0.000 0.843 29 P CB -0.159 31.597 31.700 0.093 0.000 0.787 30 H N -2.115 117.012 119.070 0.095 0.000 2.321 30 H HA -0.176 4.381 4.556 0.001 0.000 0.300 30 H C 2.026 177.413 175.328 0.097 0.000 1.087 30 H CA 1.847 57.938 56.048 0.072 0.000 1.319 30 H CB -0.825 28.979 29.762 0.070 0.000 1.379 30 H HN 0.157 nan 8.280 nan 0.000 0.501 31 W N 1.452 122.793 121.300 0.069 0.000 2.335 31 W HA -0.232 4.429 4.660 0.000 0.000 0.311 31 W C 2.547 179.045 176.519 -0.035 0.000 1.213 31 W CA 1.493 58.856 57.345 0.029 0.000 1.274 31 W CB -0.442 29.065 29.460 0.079 0.000 1.148 31 W HN 0.236 nan 8.180 nan 0.000 0.498 32 L N 1.181 122.592 121.223 0.314 0.000 2.017 32 L HA -0.185 4.155 4.340 0.001 0.000 0.208 32 L C 2.054 178.858 176.870 -0.110 0.000 1.073 32 L CA 2.060 57.000 54.840 0.166 0.000 0.745 32 L CB -1.542 40.641 42.059 0.208 0.000 0.894 32 L HN 0.192 nan 8.230 nan 0.000 0.432 33 I N -0.118 120.365 120.570 -0.145 0.000 2.226 33 I HA -0.333 3.837 4.170 0.001 0.000 0.245 33 I C 2.588 178.479 176.117 -0.376 0.000 1.100 33 I CA 1.354 62.518 61.300 -0.228 0.000 1.374 33 I CB -0.334 37.541 38.000 -0.208 0.000 1.057 33 I HN 0.276 nan 8.210 nan 0.000 0.413 34 K N 0.134 120.223 120.400 -0.518 0.000 2.057 34 K HA -0.263 4.058 4.320 0.001 0.000 0.207 34 K C 2.202 178.363 176.600 -0.731 0.000 1.049 34 K CA 1.516 57.386 56.287 -0.696 0.000 0.931 34 K CB -0.153 31.962 32.500 -0.642 0.000 0.714 34 K HN 0.125 nan 8.250 nan 0.000 0.440 35 Q N 0.808 120.222 119.800 -0.643 0.000 2.084 35 Q HA -0.104 4.236 4.340 0.001 0.000 0.202 35 Q C 1.783 177.644 176.000 -0.232 0.000 0.978 35 Q CA 1.920 57.437 55.803 -0.477 0.000 0.844 35 Q CB -0.306 27.932 28.738 -0.833 0.000 0.898 35 Q HN 0.303 nan 8.270 nan 0.000 0.426 36 A N 0.251 122.934 122.820 -0.228 0.000 1.883 36 A HA -0.191 4.129 4.320 0.001 0.000 0.217 36 A C 2.160 179.677 177.584 -0.112 0.000 1.186 36 A CA 1.704 53.663 52.037 -0.130 0.000 0.624 36 A CB -0.858 18.061 19.000 -0.134 0.000 0.822 36 A HN 0.482 nan 8.150 nan 0.000 0.444 37 I N -1.666 118.762 120.570 -0.236 0.000 2.179 37 I HA -0.259 3.912 4.170 0.001 0.000 0.242 37 I C 2.283 178.328 176.117 -0.120 0.000 1.088 37 I CA 1.396 62.562 61.300 -0.222 0.000 1.357 37 I CB -0.428 37.328 38.000 -0.408 0.000 1.051 37 I HN 0.292 nan 8.210 nan 0.000 0.409 38 F N 0.856 120.757 119.950 -0.081 0.000 2.134 38 F HA -0.203 4.324 4.527 0.001 0.000 0.299 38 F C 2.836 178.615 175.800 -0.035 0.000 1.097 38 F CA 1.283 59.241 58.000 -0.071 0.000 1.264 38 F CB -1.285 37.645 39.000 -0.116 0.000 1.001 38 F HN -0.035 nan 8.300 nan 0.000 0.479 39 S N -1.045 114.747 115.700 0.154 0.000 2.356 39 S HA -0.240 4.230 4.470 0.001 0.000 0.223 39 S C 1.919 176.594 174.600 0.126 0.000 1.032 39 S CA 1.241 59.508 58.200 0.111 0.000 1.005 39 S CB -0.733 62.517 63.200 0.084 0.000 0.867 39 S HN 0.407 nan 8.310 nan 0.000 0.449 40 Y N 2.125 122.422 120.300 -0.005 0.000 2.181 40 Y HA -0.019 4.531 4.550 0.000 0.000 0.288 40 Y C 1.921 177.821 175.900 0.000 0.000 1.146 40 Y CA 1.035 59.128 58.100 -0.012 0.000 1.164 40 Y CB -0.491 37.949 38.460 -0.034 0.000 0.982 40 Y HN 0.143 nan 8.280 nan 0.000 0.515 41 L N -0.074 121.166 121.223 0.030 0.000 2.083 41 L HA -0.229 4.111 4.340 0.001 0.000 0.209 41 L C 2.543 179.379 176.870 -0.056 0.000 1.083 41 L CA 1.894 56.712 54.840 -0.038 0.000 0.752 41 L CB -0.595 41.498 42.059 0.057 0.000 0.899 41 L HN 0.277 nan 8.230 nan 0.000 0.433 42 E N 0.007 120.203 120.200 -0.007 0.000 2.085 42 E HA -0.278 4.073 4.350 0.001 0.000 0.194 42 E C 2.168 178.733 176.600 -0.059 0.000 0.994 42 E CA 1.353 57.742 56.400 -0.020 0.000 0.801 42 E CB 0.070 29.774 29.700 0.008 0.000 0.743 42 E HN 0.544 nan 8.360 nan 0.000 0.453 43 Q N 0.057 119.803 119.800 -0.091 0.000 2.050 43 Q HA -0.134 4.207 4.340 0.001 0.000 0.202 43 Q C 2.418 178.312 176.000 -0.177 0.000 0.980 43 Q CA 1.324 57.055 55.803 -0.120 0.000 0.840 43 Q CB -0.008 28.657 28.738 -0.122 0.000 0.898 43 Q HN 0.342 nan 8.270 nan 0.000 0.424 44 L N 0.280 121.332 121.223 -0.284 0.000 2.093 44 L HA -0.173 4.168 4.340 0.001 0.000 0.208 44 L C 1.937 178.724 176.870 -0.138 0.000 1.085 44 L CA 1.170 55.855 54.840 -0.258 0.000 0.755 44 L CB -0.190 41.665 42.059 -0.339 0.000 0.904 44 L HN 0.231 nan 8.230 nan 0.000 0.435 45 E N -0.086 120.049 120.200 -0.108 0.000 2.299 45 E HA -0.038 4.313 4.350 0.001 0.000 0.193 45 E C 0.902 177.472 176.600 -0.050 0.000 0.998 45 E CA 0.418 56.779 56.400 -0.065 0.000 0.851 45 E CB -0.143 29.530 29.700 -0.046 0.000 0.795 45 E HN 0.589 nan 8.360 nan 0.000 0.492 46 N N 0.799 119.467 118.700 -0.053 0.000 2.415 46 N HA 0.317 5.058 4.740 0.001 0.000 0.246 46 N C 0.427 175.915 175.510 -0.036 0.000 1.078 46 N CA 0.520 53.547 53.050 -0.038 0.000 0.942 46 N CB 0.341 38.809 38.487 -0.032 0.000 1.140 46 N HN 0.200 nan 8.380 nan 0.000 0.501 47 S N -0.103 115.580 115.700 -0.029 0.000 2.572 47 S HA 0.137 4.608 4.470 0.001 0.000 0.228 47 S C 1.060 175.649 174.600 -0.018 0.000 0.963 47 S CA -0.053 58.132 58.200 -0.025 0.000 0.939 47 S CB 0.038 63.224 63.200 -0.023 0.000 0.804 47 S HN 0.655 nan 8.310 nan 0.000 0.480 48 D N 1.141 121.531 120.400 -0.017 0.000 2.263 48 D HA -0.041 4.599 4.640 0.001 0.000 0.208 48 D C 1.220 177.514 176.300 -0.010 0.000 0.971 48 D CA 0.818 54.811 54.000 -0.013 0.000 0.867 48 D CB -0.178 40.615 40.800 -0.011 0.000 0.929 48 D HN 0.444 nan 8.370 nan 0.000 0.492 49 T N 0.000 114.547 114.554 -0.011 0.000 3.816 49 T HA 0.000 4.350 4.350 0.001 0.000 0.228 49 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 49 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 49 T HN 0.000 nan 8.240 nan 0.000 0.658