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 2bnz_1_C DATA FIRST_RESID 20 DATA SEQUENCE AKKDIMGDKT VRVRADLHHI IKIETAKNGG NVKEVMDQAL EEYIRKYLPD DATA SEQUENCE KL 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.588 177.584 0.007 0.000 1.274 20 A CA 0.000 52.041 52.037 0.007 0.000 0.836 20 A CB 0.000 19.004 19.000 0.006 0.000 0.831 21 K N 1.055 121.460 120.400 0.008 0.000 2.155 21 K HA -0.082 4.238 4.320 0.001 0.000 0.203 21 K C 1.916 178.522 176.600 0.009 0.000 1.052 21 K CA 1.463 57.756 56.287 0.009 0.000 0.948 21 K CB -0.060 32.446 32.500 0.011 0.000 0.728 21 K HN 0.558 nan 8.250 nan 0.000 0.448 22 K N 1.568 121.974 120.400 0.010 0.000 2.009 22 K HA -0.188 4.132 4.320 0.001 0.000 0.210 22 K C 1.470 178.075 176.600 0.008 0.000 1.049 22 K CA 1.952 58.245 56.287 0.010 0.000 0.929 22 K CB 0.032 32.538 32.500 0.010 0.000 0.714 22 K HN -0.000 nan 8.250 nan 0.000 0.440 23 D N 1.240 121.645 120.400 0.007 0.000 2.095 23 D HA -0.203 4.437 4.640 0.001 0.000 0.192 23 D C 2.052 178.355 176.300 0.006 0.000 0.990 23 D CA 1.989 55.992 54.000 0.006 0.000 0.836 23 D CB -0.495 40.308 40.800 0.005 0.000 0.979 23 D HN 0.524 nan 8.370 nan 0.000 0.447 24 I N -1.627 118.946 120.570 0.006 0.000 2.361 24 I HA -0.106 4.065 4.170 0.001 0.000 0.251 24 I C 1.301 177.421 176.117 0.005 0.000 1.133 24 I CA 0.577 61.880 61.300 0.005 0.000 1.413 24 I CB -0.298 37.705 38.000 0.005 0.000 1.073 24 I HN -0.113 nan 8.210 nan 0.000 0.424 25 M N 1.038 120.642 119.600 0.006 0.000 2.159 25 M HA 0.425 4.906 4.480 0.001 0.000 0.293 25 M C 0.869 177.173 176.300 0.006 0.000 1.186 25 M CA 0.386 55.689 55.300 0.006 0.000 1.073 25 M CB 0.893 33.497 32.600 0.007 0.000 1.419 25 M HN 0.229 nan 8.290 nan 0.000 0.490 26 G N -0.714 108.089 108.800 0.005 0.000 3.407 26 G HA2 0.393 4.353 3.960 0.001 0.000 0.187 26 G HA3 0.393 4.353 3.960 0.001 0.000 0.187 26 G C -1.343 173.560 174.900 0.005 0.000 1.262 26 G CA -0.294 44.809 45.100 0.005 0.000 0.808 26 G HN 0.574 nan 8.290 nan 0.000 0.687 27 D N -0.208 120.195 120.400 0.005 0.000 2.272 27 D HA 0.759 5.400 4.640 0.001 0.000 0.247 27 D C -0.376 175.925 176.300 0.003 0.000 0.990 27 D CA -0.117 53.886 54.000 0.005 0.000 0.931 27 D CB 2.210 43.013 40.800 0.005 0.000 1.195 27 D HN 0.121 nan 8.370 nan 0.000 0.477 28 K N -0.827 119.574 120.400 0.003 0.000 2.495 28 K HA 0.734 5.055 4.320 0.001 0.000 0.268 28 K C -1.237 175.362 176.600 -0.000 0.000 1.008 28 K CA -0.697 55.590 56.287 0.000 0.000 0.882 28 K CB 1.879 34.379 32.500 -0.002 0.000 1.443 28 K HN 0.488 nan 8.250 nan 0.000 0.447 29 T N -2.027 112.526 114.554 -0.003 0.000 2.893 29 T HA 0.782 5.132 4.350 0.001 0.000 0.291 29 T C -1.243 173.451 174.700 -0.009 0.000 1.028 29 T CA -0.843 61.255 62.100 -0.004 0.000 0.995 29 T CB 1.506 70.372 68.868 -0.004 0.000 1.051 29 T HN 0.291 nan 8.240 nan 0.000 0.470 30 V N 1.515 121.423 119.914 -0.010 0.000 3.012 30 V HA 0.645 4.766 4.120 0.001 0.000 0.307 30 V C -1.413 174.670 176.094 -0.017 0.000 1.166 30 V CA -1.109 61.181 62.300 -0.017 0.000 0.974 30 V CB 2.325 34.135 31.823 -0.021 0.000 1.040 30 V HN 1.000 nan 8.190 nan 0.000 0.428 31 R N 3.993 124.478 120.500 -0.025 0.000 2.229 31 R HA 0.640 4.980 4.340 0.001 0.000 0.332 31 R C -0.525 175.760 176.300 -0.026 0.000 0.989 31 R CA -0.381 55.700 56.100 -0.032 0.000 0.842 31 R CB 1.626 31.904 30.300 -0.038 0.000 1.119 31 R HN 0.701 nan 8.270 nan 0.000 0.456 32 V N 0.123 120.027 119.914 -0.018 0.000 3.093 32 V HA 0.509 4.629 4.120 0.001 0.000 0.320 32 V C 0.371 176.467 176.094 0.003 0.000 1.093 32 V CA -1.396 60.904 62.300 0.001 0.000 1.016 32 V CB 1.467 33.309 31.823 0.031 0.000 1.096 32 V HN 0.663 nan 8.190 nan 0.000 0.452 33 R N 1.347 121.857 120.500 0.016 0.000 2.486 33 R HA 0.241 4.581 4.340 0.001 0.000 0.303 33 R C 1.550 177.880 176.300 0.050 0.000 0.958 33 R CA 0.612 56.725 56.100 0.021 0.000 1.077 33 R CB 0.655 30.970 30.300 0.026 0.000 0.921 33 R HN 1.010 nan 8.270 nan 0.000 0.406 34 A N 3.830 126.664 122.820 0.023 0.000 1.986 34 A HA -0.251 4.070 4.320 0.001 0.000 0.220 34 A C 1.694 179.356 177.584 0.130 0.000 1.171 34 A CA 1.983 54.047 52.037 0.045 0.000 0.640 34 A CB -0.340 18.650 19.000 -0.016 0.000 0.811 34 A HN 0.932 nan 8.150 nan 0.000 0.451 35 D N 0.289 120.739 120.400 0.083 0.000 2.178 35 D HA -0.138 4.502 4.640 0.001 0.000 0.202 35 D C 1.827 178.205 176.300 0.130 0.000 0.974 35 D CA 1.221 55.280 54.000 0.098 0.000 0.841 35 D CB -0.595 40.237 40.800 0.052 0.000 0.953 35 D HN 0.501 nan 8.370 nan 0.000 0.478 36 L N 0.118 121.406 121.223 0.109 0.000 2.072 36 L HA -0.118 4.222 4.340 0.001 0.000 0.205 36 L C 2.937 179.875 176.870 0.113 0.000 1.079 36 L CA 1.136 56.032 54.840 0.093 0.000 0.752 36 L CB -0.937 41.165 42.059 0.071 0.000 0.906 36 L HN 0.195 nan 8.230 nan 0.000 0.436 37 H N -0.194 118.908 119.070 0.053 0.000 2.387 37 H HA -0.251 4.305 4.556 0.000 0.000 0.299 37 H C 2.154 177.532 175.328 0.083 0.000 1.090 37 H CA 1.990 58.069 56.048 0.053 0.000 1.332 37 H CB -0.183 29.606 29.762 0.046 0.000 1.386 37 H HN 0.445 nan 8.280 nan 0.000 0.516 38 H N 0.418 119.537 119.070 0.082 0.000 2.353 38 H HA -0.088 4.469 4.556 0.000 0.000 0.300 38 H C 2.531 177.826 175.328 -0.056 0.000 1.090 38 H CA 1.393 57.450 56.048 0.016 0.000 1.327 38 H CB 0.145 29.951 29.762 0.072 0.000 1.383 38 H HN 0.357 nan 8.280 nan 0.000 0.508 39 I N 0.715 121.276 120.570 -0.015 0.000 2.163 39 I HA -0.298 3.872 4.170 0.001 0.000 0.243 39 I C 2.289 178.331 176.117 -0.126 0.000 1.085 39 I CA 0.751 62.006 61.300 -0.076 0.000 1.347 39 I CB -0.164 37.833 38.000 -0.006 0.000 1.044 39 I HN 0.271 nan 8.210 nan 0.000 0.408 40 I N 0.729 121.224 120.570 -0.125 0.000 2.361 40 I HA -0.241 3.930 4.170 0.001 0.000 0.251 40 I C 2.426 178.426 176.117 -0.195 0.000 1.133 40 I CA 1.490 62.706 61.300 -0.139 0.000 1.413 40 I CB -1.215 36.711 38.000 -0.123 0.000 1.073 40 I HN 0.266 nan 8.210 nan 0.000 0.424 41 K N 0.398 120.621 120.400 -0.295 0.000 2.001 41 K HA -0.133 4.187 4.320 0.001 0.000 0.208 41 K C 2.059 178.537 176.600 -0.203 0.000 1.048 41 K CA 1.111 57.237 56.287 -0.268 0.000 0.932 41 K CB -0.105 32.216 32.500 -0.298 0.000 0.715 41 K HN 0.145 nan 8.250 nan 0.000 0.437 42 I N 1.668 122.082 120.570 -0.259 0.000 2.151 42 I HA -0.273 3.897 4.170 0.001 0.000 0.243 42 I C 2.396 178.437 176.117 -0.127 0.000 1.080 42 I CA 1.625 62.805 61.300 -0.201 0.000 1.339 42 I CB -1.271 36.590 38.000 -0.231 0.000 1.039 42 I HN 0.218 nan 8.210 nan 0.000 0.409 43 E N 1.211 121.341 120.200 -0.118 0.000 2.028 43 E HA -0.178 4.173 4.350 0.001 0.000 0.191 43 E C 2.232 178.792 176.600 -0.066 0.000 0.988 43 E CA 2.358 58.711 56.400 -0.078 0.000 0.799 43 E CB -0.386 29.274 29.700 -0.067 0.000 0.755 43 E HN 0.590 nan 8.360 nan 0.000 0.447 44 T N -1.598 112.912 114.554 -0.074 0.000 2.881 44 T HA -0.054 4.296 4.350 0.001 0.000 0.270 44 T C 1.897 176.567 174.700 -0.051 0.000 1.068 44 T CA 1.300 63.365 62.100 -0.057 0.000 1.131 44 T CB -0.430 68.402 68.868 -0.061 0.000 0.871 44 T HN 0.206 nan 8.240 nan 0.000 0.479 45 A N 2.200 124.983 122.820 -0.062 0.000 1.840 45 A HA 0.031 4.351 4.320 0.001 0.000 0.214 45 A C 2.469 180.029 177.584 -0.039 0.000 1.198 45 A CA 1.388 53.396 52.037 -0.049 0.000 0.608 45 A CB -0.567 18.398 19.000 -0.058 0.000 0.839 45 A HN 0.486 nan 8.150 nan 0.000 0.443 46 K N -0.009 120.364 120.400 -0.044 0.000 1.991 46 K HA -0.135 4.185 4.320 0.001 0.000 0.212 46 K C 0.376 176.960 176.600 -0.027 0.000 1.049 46 K CA 1.575 57.841 56.287 -0.034 0.000 0.932 46 K CB -0.313 32.165 32.500 -0.036 0.000 0.717 46 K HN 0.645 nan 8.250 nan 0.000 0.441 47 N N -1.127 117.556 118.700 -0.029 0.000 2.604 47 N HA 0.220 4.961 4.740 0.001 0.000 0.297 47 N C 0.243 175.740 175.510 -0.023 0.000 1.266 47 N CA -0.560 52.476 53.050 -0.023 0.000 0.961 47 N CB 0.685 39.159 38.487 -0.022 0.000 1.166 47 N HN 0.073 nan 8.380 nan 0.000 0.601 48 G N -1.610 107.179 108.800 -0.018 0.000 2.447 48 G HA2 0.429 4.389 3.960 0.001 0.000 0.269 48 G HA3 0.429 4.389 3.960 0.001 0.000 0.269 48 G C 0.401 175.289 174.900 -0.019 0.000 1.455 48 G CA 0.128 45.218 45.100 -0.016 0.000 1.061 48 G HN 0.802 nan 8.290 nan 0.000 0.545 49 G N -0.931 107.860 108.800 -0.015 0.000 2.693 49 G HA2 0.063 4.023 3.960 0.001 0.000 0.226 49 G HA3 0.063 4.023 3.960 0.001 0.000 0.226 49 G C -0.304 174.585 174.900 -0.018 0.000 1.354 49 G CA 0.323 45.414 45.100 -0.015 0.000 0.873 49 G HN 1.807 nan 8.290 nan 0.000 0.562 50 N N -2.663 116.026 118.700 -0.018 0.000 3.020 50 N HA 0.398 5.138 4.740 0.001 0.000 0.248 50 N C 0.827 176.325 175.510 -0.021 0.000 1.480 50 N CA -0.323 52.716 53.050 -0.020 0.000 0.874 50 N CB 1.469 39.950 38.487 -0.009 0.000 1.433 50 N HN 0.671 nan 8.380 nan 0.000 0.530 51 V N 0.782 120.682 119.914 -0.022 0.000 2.287 51 V HA -0.254 3.867 4.120 0.001 0.000 0.248 51 V C 2.700 178.797 176.094 0.005 0.000 1.053 51 V CA 2.083 64.371 62.300 -0.019 0.000 1.027 51 V CB -0.784 31.039 31.823 0.000 0.000 0.646 51 V HN 0.786 nan 8.190 nan 0.000 0.447 52 K N 0.569 120.977 120.400 0.013 0.000 2.057 52 K HA -0.263 4.058 4.320 0.001 0.000 0.207 52 K C 2.215 178.821 176.600 0.010 0.000 1.049 52 K CA 2.089 58.386 56.287 0.016 0.000 0.931 52 K CB -0.124 32.385 32.500 0.015 0.000 0.714 52 K HN 0.783 nan 8.250 nan 0.000 0.440 53 E N -0.084 120.119 120.200 0.005 0.000 2.285 53 E HA -0.088 4.263 4.350 0.001 0.000 0.194 53 E C 1.697 178.300 176.600 0.005 0.000 0.997 53 E CA 0.717 57.119 56.400 0.005 0.000 0.845 53 E CB 0.053 29.754 29.700 0.002 0.000 0.782 53 E HN 0.054 nan 8.360 nan 0.000 0.491 54 V N 1.255 121.170 119.914 0.001 0.000 2.379 54 V HA -0.213 3.908 4.120 0.001 0.000 0.245 54 V C 2.433 178.534 176.094 0.011 0.000 1.044 54 V CA 1.537 63.839 62.300 0.002 0.000 1.036 54 V CB -0.336 31.482 31.823 -0.008 0.000 0.664 54 V HN 0.367 nan 8.190 nan 0.000 0.453 55 M N -0.223 119.384 119.600 0.012 0.000 2.080 55 M HA -0.174 4.306 4.480 0.001 0.000 0.260 55 M C 2.008 178.318 176.300 0.016 0.000 1.068 55 M CA 1.699 57.009 55.300 0.015 0.000 1.109 55 M CB -1.483 31.127 32.600 0.018 0.000 1.342 55 M HN 0.324 nan 8.290 nan 0.000 0.405 56 D N 0.160 120.569 120.400 0.016 0.000 2.133 56 D HA -0.199 4.442 4.640 0.001 0.000 0.195 56 D C 2.106 178.422 176.300 0.026 0.000 0.997 56 D CA 1.432 55.443 54.000 0.018 0.000 0.840 56 D CB -0.247 40.562 40.800 0.015 0.000 0.947 56 D HN 0.368 nan 8.370 nan 0.000 0.452 57 Q N 0.587 120.401 119.800 0.024 0.000 2.049 57 Q HA 0.043 4.384 4.340 0.001 0.000 0.198 57 Q C 1.960 177.986 176.000 0.043 0.000 0.971 57 Q CA 1.766 57.587 55.803 0.029 0.000 0.833 57 Q CB -0.488 28.262 28.738 0.020 0.000 0.896 57 Q HN 0.160 nan 8.270 nan 0.000 0.434 58 A N 0.273 123.118 122.820 0.042 0.000 1.917 58 A HA -0.181 4.139 4.320 0.001 0.000 0.219 58 A C 1.994 179.631 177.584 0.088 0.000 1.182 58 A CA 1.678 53.751 52.037 0.060 0.000 0.633 58 A CB -0.858 18.168 19.000 0.043 0.000 0.819 58 A HN 0.463 nan 8.150 nan 0.000 0.448 59 L N -0.038 121.221 121.223 0.061 0.000 2.072 59 L HA -0.077 4.263 4.340 0.001 0.000 0.205 59 L C 2.338 179.284 176.870 0.128 0.000 1.079 59 L CA 2.573 57.453 54.840 0.066 0.000 0.752 59 L CB -0.744 41.326 42.059 0.019 0.000 0.906 59 L HN 0.638 nan 8.230 nan 0.000 0.436 60 E N -0.529 119.725 120.200 0.090 0.000 2.085 60 E HA -0.256 4.094 4.350 0.001 0.000 0.194 60 E C 1.880 178.539 176.600 0.099 0.000 0.994 60 E CA 1.628 58.078 56.400 0.085 0.000 0.801 60 E CB -0.140 29.591 29.700 0.051 0.000 0.743 60 E HN 0.634 nan 8.360 nan 0.000 0.453 61 E N -0.516 119.742 120.200 0.096 0.000 2.106 61 E HA -0.206 4.144 4.350 0.001 0.000 0.192 61 E C 1.904 178.566 176.600 0.105 0.000 0.984 61 E CA 1.038 57.482 56.400 0.073 0.000 0.806 61 E CB -0.268 29.466 29.700 0.057 0.000 0.750 61 E HN 0.418 nan 8.360 nan 0.000 0.458 62 Y N 1.626 121.966 120.300 0.067 0.000 2.145 62 Y HA -0.218 4.333 4.550 0.001 0.000 0.286 62 Y C 2.009 178.009 175.900 0.166 0.000 1.145 62 Y CA 1.520 59.718 58.100 0.162 0.000 1.148 62 Y CB -0.225 38.345 38.460 0.183 0.000 0.981 62 Y HN -0.085 nan 8.280 nan 0.000 0.507 63 I N 0.203 120.984 120.570 0.353 0.000 2.286 63 I HA -0.311 3.859 4.170 0.001 0.000 0.248 63 I C 2.411 178.555 176.117 0.046 0.000 1.115 63 I CA 1.492 62.917 61.300 0.207 0.000 1.392 63 I CB -0.418 37.698 38.000 0.194 0.000 1.065 63 I HN 0.214 nan 8.210 nan 0.000 0.418 64 R N 0.553 121.066 120.500 0.022 0.000 2.115 64 R HA -0.155 4.186 4.340 0.001 0.000 0.230 64 R C 2.238 178.475 176.300 -0.105 0.000 1.111 64 R CA 0.998 57.081 56.100 -0.028 0.000 0.976 64 R CB -0.215 30.076 30.300 -0.016 0.000 0.870 64 R HN 0.355 nan 8.270 nan 0.000 0.445 65 K N 0.208 120.492 120.400 -0.193 0.000 1.980 65 K HA -0.118 4.203 4.320 0.001 0.000 0.208 65 K C 1.442 177.754 176.600 -0.481 0.000 1.043 65 K CA 1.385 57.426 56.287 -0.411 0.000 0.938 65 K CB -0.009 32.102 32.500 -0.647 0.000 0.724 65 K HN 0.066 nan 8.250 nan 0.000 0.438 66 Y N -0.178 119.934 120.300 -0.314 0.000 2.476 66 Y HA 0.195 4.745 4.550 0.001 0.000 0.283 66 Y C 0.824 176.621 175.900 -0.172 0.000 1.109 66 Y CA 0.301 58.217 58.100 -0.306 0.000 1.246 66 Y CB 0.563 38.685 38.460 -0.564 0.000 1.068 66 Y HN -0.039 nan 8.280 nan 0.000 0.552 67 L N 1.553 122.780 121.223 0.007 0.000 3.059 67 L HA 0.267 4.607 4.340 0.001 0.000 0.298 67 L C -1.816 175.069 176.870 0.025 0.000 1.304 67 L CA -0.921 53.944 54.840 0.042 0.000 0.855 67 L CB 0.943 43.061 42.059 0.098 0.000 1.266 67 L HN -0.094 nan 8.230 nan 0.000 0.572 68 P HA -0.152 nan 4.420 nan 0.000 0.225 68 P C 0.603 177.906 177.300 0.004 0.000 1.148 68 P CA 1.038 64.133 63.100 -0.007 0.000 0.779 68 P CB 0.101 31.784 31.700 -0.029 0.000 0.780 69 D N -0.426 119.980 120.400 0.009 0.000 2.371 69 D HA -0.103 4.538 4.640 0.001 0.000 0.221 69 D C 1.271 177.582 176.300 0.018 0.000 0.986 69 D CA 0.643 54.650 54.000 0.011 0.000 0.899 69 D CB -0.296 40.511 40.800 0.011 0.000 0.902 69 D HN 0.124 nan 8.370 nan 0.000 0.530 70 K N -0.081 120.335 120.400 0.026 0.000 2.379 70 K HA 0.272 4.592 4.320 0.001 0.000 0.194 70 K C 0.966 177.584 176.600 0.029 0.000 1.031 70 K CA -0.041 56.265 56.287 0.032 0.000 1.037 70 K CB 1.105 33.634 32.500 0.047 0.000 0.824 70 K HN 0.267 nan 8.250 nan 0.000 0.516 71 L N 0.000 121.238 121.223 0.025 0.000 2.949 71 L HA 0.000 4.341 4.340 0.001 0.000 0.249 71 L CA 0.000 54.853 54.840 0.021 0.000 0.813 71 L CB 0.000 42.074 42.059 0.025 0.000 0.961 71 L HN 0.000 nan 8.230 nan 0.000 0.502