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 1ec5_1_A DATA FIRST_RESID 1 DATA SEQUENCE DYLRELLKLE LQLIKQYREA LEYVKLPVLA KILEDEEKHI EWLETILG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.313 176.300 0.021 0.000 2.045 1 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 1 D CB 0.000 40.840 40.800 0.066 0.000 0.688 2 Y N 1.044 121.352 120.300 0.014 0.000 2.420 2 Y HA 0.400 4.948 4.550 -0.004 0.000 0.292 2 Y C 1.769 177.680 175.900 0.019 0.000 1.119 2 Y CA 0.131 58.240 58.100 0.014 0.000 1.229 2 Y CB -0.410 38.057 38.460 0.012 0.000 1.026 2 Y HN -0.072 nan 8.280 nan 0.000 0.554 3 L N 0.268 121.129 121.223 -0.602 0.000 2.131 3 L HA 0.008 4.346 4.340 -0.003 0.000 0.206 3 L C 2.678 179.451 176.870 -0.162 0.000 1.087 3 L CA 1.013 55.631 54.840 -0.371 0.000 0.767 3 L CB -0.474 41.297 42.059 -0.479 0.000 0.917 3 L HN 0.081 nan 8.230 nan 0.000 0.441 4 R N 0.000 120.409 120.500 -0.151 0.000 2.075 4 R HA -0.186 4.152 4.340 -0.003 0.000 0.232 4 R C 2.302 178.587 176.300 -0.025 0.000 1.126 4 R CA 1.374 57.434 56.100 -0.067 0.000 0.963 4 R CB -0.135 30.134 30.300 -0.051 0.000 0.858 4 R HN 0.191 nan 8.270 nan 0.000 0.435 5 E N 1.159 121.355 120.200 -0.007 0.000 2.077 5 E HA -0.150 4.198 4.350 -0.003 0.000 0.193 5 E C 1.815 178.430 176.600 0.024 0.000 0.989 5 E CA 1.290 57.702 56.400 0.020 0.000 0.800 5 E CB -0.296 29.430 29.700 0.043 0.000 0.746 5 E HN 0.248 nan 8.360 nan 0.000 0.452 6 L N -0.146 121.093 121.223 0.027 0.000 2.012 6 L HA -0.184 4.154 4.340 -0.003 0.000 0.210 6 L C 2.524 179.413 176.870 0.032 0.000 1.073 6 L CA 1.177 56.040 54.840 0.038 0.000 0.748 6 L CB -0.527 41.557 42.059 0.042 0.000 0.891 6 L HN 0.260 nan 8.230 nan 0.000 0.431 7 L N 0.177 121.409 121.223 0.015 0.000 2.083 7 L HA -0.235 4.103 4.340 -0.003 0.000 0.209 7 L C 2.492 179.374 176.870 0.019 0.000 1.083 7 L CA 1.812 56.662 54.840 0.018 0.000 0.752 7 L CB -0.512 41.548 42.059 0.001 0.000 0.899 7 L HN 0.139 nan 8.230 nan 0.000 0.433 8 K N -0.543 119.866 120.400 0.015 0.000 2.025 8 K HA -0.125 4.193 4.320 -0.003 0.000 0.207 8 K C 1.950 178.562 176.600 0.019 0.000 1.049 8 K CA 1.740 58.036 56.287 0.014 0.000 0.933 8 K CB -0.273 32.234 32.500 0.012 0.000 0.714 8 K HN 0.434 nan 8.250 nan 0.000 0.438 9 L N 0.737 121.976 121.223 0.026 0.000 2.362 9 L HA -0.075 4.263 4.340 -0.003 0.000 0.219 9 L C 1.997 178.893 176.870 0.044 0.000 1.134 9 L CA 0.774 55.632 54.840 0.030 0.000 0.807 9 L CB -0.347 41.732 42.059 0.033 0.000 0.927 9 L HN 0.239 nan 8.230 nan 0.000 0.447 10 E N -0.081 120.151 120.200 0.052 0.000 2.318 10 E HA -0.058 4.290 4.350 -0.003 0.000 0.193 10 E C 2.077 178.708 176.600 0.052 0.000 0.998 10 E CA 0.464 56.907 56.400 0.071 0.000 0.859 10 E CB 0.254 30.006 29.700 0.087 0.000 0.812 10 E HN 0.295 nan 8.360 nan 0.000 0.492 11 L N 1.196 122.439 121.223 0.033 0.000 2.131 11 L HA -0.076 4.263 4.340 -0.003 0.000 0.206 11 L C 2.210 179.092 176.870 0.020 0.000 1.087 11 L CA 1.534 56.387 54.840 0.022 0.000 0.767 11 L CB -0.641 41.426 42.059 0.014 0.000 0.917 11 L HN 0.068 nan 8.230 nan 0.000 0.441 12 Q N -1.483 118.326 119.800 0.016 0.000 2.083 12 Q HA -0.186 4.152 4.340 -0.003 0.000 0.198 12 Q C 2.091 178.088 176.000 -0.005 0.000 0.969 12 Q CA 0.979 56.783 55.803 0.002 0.000 0.838 12 Q CB -0.130 28.607 28.738 -0.002 0.000 0.900 12 Q HN 0.253 nan 8.270 nan 0.000 0.436 13 L N 0.831 122.063 121.223 0.015 0.000 1.994 13 L HA -0.164 4.174 4.340 -0.003 0.000 0.208 13 L C 2.166 179.101 176.870 0.108 0.000 1.071 13 L CA 1.417 56.265 54.840 0.013 0.000 0.745 13 L CB -0.777 41.340 42.059 0.097 0.000 0.892 13 L HN 0.208 nan 8.230 nan 0.000 0.431 14 I N -0.678 119.977 120.570 0.141 0.000 2.185 14 I HA -0.396 3.772 4.170 -0.003 0.000 0.246 14 I C 2.615 178.797 176.117 0.109 0.000 1.088 14 I CA 1.570 62.954 61.300 0.139 0.000 1.347 14 I CB -0.216 37.815 38.000 0.052 0.000 1.041 14 I HN 0.269 nan 8.210 nan 0.000 0.415 15 K N -0.083 120.349 120.400 0.053 0.000 1.985 15 K HA -0.222 4.096 4.320 -0.003 0.000 0.210 15 K C 2.147 178.759 176.600 0.021 0.000 1.047 15 K CA 1.813 58.116 56.287 0.028 0.000 0.932 15 K CB -0.292 32.212 32.500 0.008 0.000 0.716 15 K HN 0.472 nan 8.250 nan 0.000 0.439 16 Q N -0.627 119.158 119.800 -0.025 0.000 2.061 16 Q HA -0.191 4.147 4.340 -0.003 0.000 0.204 16 Q C 2.149 178.122 176.000 -0.046 0.000 0.984 16 Q CA 1.758 57.516 55.803 -0.074 0.000 0.846 16 Q CB -0.253 28.385 28.738 -0.166 0.000 0.902 16 Q HN 0.424 nan 8.270 nan 0.000 0.421 17 Y N 0.200 120.504 120.300 0.007 0.000 2.114 17 Y HA -0.336 4.212 4.550 -0.003 0.000 0.282 17 Y C 2.737 178.640 175.900 0.005 0.000 1.165 17 Y CA 1.385 59.487 58.100 0.003 0.000 1.148 17 Y CB -0.112 38.339 38.460 -0.015 0.000 0.972 17 Y HN 0.086 nan 8.280 nan 0.000 0.504 18 R N 0.890 121.492 120.500 0.171 0.000 2.096 18 R HA -0.177 4.161 4.340 -0.003 0.000 0.240 18 R C 1.860 178.208 176.300 0.080 0.000 1.139 18 R CA 1.899 58.054 56.100 0.093 0.000 0.952 18 R CB -0.464 29.871 30.300 0.057 0.000 0.854 18 R HN 0.195 nan 8.270 nan 0.000 0.436 19 E N -0.296 119.946 120.200 0.070 0.000 2.208 19 E HA -0.028 4.321 4.350 -0.003 0.000 0.193 19 E C 1.727 178.399 176.600 0.119 0.000 0.988 19 E CA 1.073 57.514 56.400 0.068 0.000 0.828 19 E CB -0.099 29.621 29.700 0.033 0.000 0.763 19 E HN 0.457 nan 8.360 nan 0.000 0.478 20 A N 1.030 123.931 122.820 0.136 0.000 1.873 20 A HA -0.091 4.227 4.320 -0.003 0.000 0.215 20 A C 2.313 179.976 177.584 0.132 0.000 1.186 20 A CA 0.749 52.898 52.037 0.188 0.000 0.616 20 A CB -0.731 18.362 19.000 0.154 0.000 0.823 20 A HN 0.215 nan 8.150 nan 0.000 0.442 21 L N -0.226 121.058 121.223 0.100 0.000 2.189 21 L HA -0.208 4.130 4.340 -0.003 0.000 0.214 21 L C 2.341 179.241 176.870 0.049 0.000 1.097 21 L CA 1.299 56.171 54.840 0.053 0.000 0.764 21 L CB -0.329 41.754 42.059 0.040 0.000 0.900 21 L HN 0.480 nan 8.230 nan 0.000 0.436 22 E N -1.420 118.827 120.200 0.078 0.000 2.318 22 E HA -0.148 4.200 4.350 -0.003 0.000 0.193 22 E C 1.518 178.197 176.600 0.132 0.000 0.998 22 E CA 0.453 56.899 56.400 0.078 0.000 0.859 22 E CB 0.059 29.799 29.700 0.068 0.000 0.812 22 E HN 0.455 nan 8.360 nan 0.000 0.492 23 Y N 2.046 122.352 120.300 0.010 0.000 2.314 23 Y HA -0.158 4.393 4.550 0.000 0.000 0.259 23 Y C 2.154 178.059 175.900 0.008 0.000 1.052 23 Y CA 1.197 59.301 58.100 0.007 0.000 1.056 23 Y CB -0.748 37.716 38.460 0.006 0.000 1.023 23 Y HN -0.250 nan 8.280 nan 0.000 0.471 24 V N 0.429 120.076 119.914 -0.446 0.000 2.548 24 V HA -0.080 4.038 4.120 -0.003 0.000 0.249 24 V C 0.574 176.549 176.094 -0.199 0.000 1.055 24 V CA 1.634 63.636 62.300 -0.497 0.000 1.065 24 V CB -1.126 30.374 31.823 -0.539 0.000 0.681 24 V HN 0.553 nan 8.190 nan 0.000 0.462 25 K N -0.132 120.207 120.400 -0.100 0.000 3.244 25 K HA -0.122 4.196 4.320 -0.003 0.000 0.269 25 K C -0.836 175.730 176.600 -0.057 0.000 1.150 25 K CA 0.215 56.467 56.287 -0.058 0.000 0.799 25 K CB -1.722 30.747 32.500 -0.051 0.000 1.286 25 K HN 0.412 nan 8.250 nan 0.000 0.488 26 L N -0.135 121.059 121.223 -0.049 0.000 2.349 26 L HA 0.351 4.689 4.340 -0.003 0.000 0.278 26 L C -1.285 175.565 176.870 -0.034 0.000 0.996 26 L CA -2.480 52.335 54.840 -0.042 0.000 0.825 26 L CB 1.346 43.380 42.059 -0.042 0.000 1.243 26 L HN -0.116 nan 8.230 nan 0.000 0.412 27 P HA -0.226 nan 4.420 nan 0.000 0.216 27 P C 1.758 179.031 177.300 -0.045 0.000 1.157 27 P CA 0.996 64.075 63.100 -0.036 0.000 0.880 27 P CB 0.386 32.067 31.700 -0.031 0.000 0.791 28 V N -0.561 119.329 119.914 -0.040 0.000 2.282 28 V HA -0.256 3.862 4.120 -0.003 0.000 0.249 28 V C 2.280 178.329 176.094 -0.076 0.000 1.057 28 V CA 1.919 64.191 62.300 -0.048 0.000 1.032 28 V CB -1.244 30.561 31.823 -0.029 0.000 0.645 28 V HN -0.079 nan 8.190 nan 0.000 0.447 29 L N 0.539 121.730 121.223 -0.054 0.000 2.042 29 L HA -0.093 4.245 4.340 -0.003 0.000 0.210 29 L C 2.743 179.526 176.870 -0.146 0.000 1.076 29 L CA 2.457 57.256 54.840 -0.067 0.000 0.749 29 L CB -1.703 40.379 42.059 0.037 0.000 0.893 29 L HN 0.437 nan 8.230 nan 0.000 0.432 30 A N -1.510 121.254 122.820 -0.094 0.000 1.972 30 A HA -0.182 4.136 4.320 -0.003 0.000 0.219 30 A C 2.390 179.895 177.584 -0.132 0.000 1.169 30 A CA 1.294 53.272 52.037 -0.098 0.000 0.635 30 A CB -0.329 18.635 19.000 -0.061 0.000 0.810 30 A HN 0.277 nan 8.150 nan 0.000 0.446 31 K N -0.333 119.987 120.400 -0.133 0.000 2.025 31 K HA -0.024 4.294 4.320 -0.003 0.000 0.207 31 K C 1.835 178.309 176.600 -0.210 0.000 1.049 31 K CA 1.417 57.621 56.287 -0.139 0.000 0.933 31 K CB -0.369 32.070 32.500 -0.102 0.000 0.714 31 K HN 0.585 nan 8.250 nan 0.000 0.438 32 I N 1.222 121.616 120.570 -0.293 0.000 2.286 32 I HA -0.280 3.888 4.170 -0.003 0.000 0.248 32 I C 2.420 178.213 176.117 -0.541 0.000 1.115 32 I CA 0.723 61.749 61.300 -0.457 0.000 1.392 32 I CB -0.240 37.352 38.000 -0.679 0.000 1.065 32 I HN 0.091 nan 8.210 nan 0.000 0.418 33 L N 0.691 121.628 121.223 -0.476 0.000 1.956 33 L HA -0.296 4.042 4.340 -0.003 0.000 0.216 33 L C 2.704 179.412 176.870 -0.270 0.000 1.073 33 L CA 1.784 56.434 54.840 -0.317 0.000 0.762 33 L CB -0.496 41.460 42.059 -0.172 0.000 0.889 33 L HN 0.255 nan 8.230 nan 0.000 0.433 34 E N -0.350 119.713 120.200 -0.229 0.000 2.113 34 E HA -0.325 4.023 4.350 -0.003 0.000 0.210 34 E C 1.779 178.196 176.600 -0.306 0.000 1.040 34 E CA 2.053 58.323 56.400 -0.217 0.000 0.847 34 E CB -0.283 29.319 29.700 -0.163 0.000 0.755 34 E HN 0.544 nan 8.360 nan 0.000 0.459 35 D N 0.216 120.404 120.400 -0.355 0.000 2.092 35 D HA -0.150 4.488 4.640 -0.003 0.000 0.193 35 D C 1.944 177.707 176.300 -0.894 0.000 0.994 35 D CA 0.980 54.658 54.000 -0.536 0.000 0.828 35 D CB -0.186 40.391 40.800 -0.371 0.000 0.963 35 D HN 0.128 nan 8.370 nan 0.000 0.450 36 E N 0.753 120.600 120.200 -0.587 0.000 2.085 36 E HA -0.196 4.152 4.350 -0.003 0.000 0.194 36 E C 2.057 178.437 176.600 -0.367 0.000 0.994 36 E CA 0.825 56.965 56.400 -0.433 0.000 0.801 36 E CB -0.309 29.304 29.700 -0.145 0.000 0.743 36 E HN 0.533 nan 8.360 nan 0.000 0.453 37 E N 0.703 120.713 120.200 -0.317 0.000 2.077 37 E HA -0.166 4.182 4.350 -0.003 0.000 0.193 37 E C 2.130 178.540 176.600 -0.317 0.000 0.989 37 E CA 0.930 57.186 56.400 -0.240 0.000 0.800 37 E CB -0.076 29.512 29.700 -0.187 0.000 0.746 37 E HN 0.121 nan 8.360 nan 0.000 0.452 38 K N 0.485 120.593 120.400 -0.486 0.000 2.148 38 K HA -0.166 4.152 4.320 -0.003 0.000 0.204 38 K C 1.656 177.693 176.600 -0.938 0.000 1.050 38 K CA 1.276 57.136 56.287 -0.711 0.000 0.942 38 K CB -0.053 32.006 32.500 -0.736 0.000 0.724 38 K HN 0.349 nan 8.250 nan 0.000 0.446 39 H N 0.061 118.725 119.070 -0.676 0.000 2.389 39 H HA -0.086 4.468 4.556 -0.003 0.000 0.299 39 H C 2.241 177.474 175.328 -0.160 0.000 1.081 39 H CA 1.264 57.069 56.048 -0.406 0.000 1.345 39 H CB -0.102 29.548 29.762 -0.186 0.000 1.393 39 H HN 0.339 nan 8.280 nan 0.000 0.520 40 I N -0.034 120.516 120.570 -0.034 0.000 2.617 40 I HA -0.069 4.099 4.170 -0.003 0.000 0.256 40 I C 1.919 178.036 176.117 -0.001 0.000 1.167 40 I CA 1.283 62.583 61.300 0.001 0.000 1.469 40 I CB -0.032 37.961 38.000 -0.011 0.000 1.098 40 I HN 0.033 nan 8.210 nan 0.000 0.436 41 E N 0.498 120.658 120.200 -0.066 0.000 2.031 41 E HA -0.195 4.153 4.350 -0.003 0.000 0.193 41 E C 1.793 178.477 176.600 0.140 0.000 0.994 41 E CA 2.110 58.500 56.400 -0.017 0.000 0.800 41 E CB -0.214 29.424 29.700 -0.103 0.000 0.752 41 E HN 0.636 nan 8.360 nan 0.000 0.447 42 W N 0.191 121.515 121.300 0.040 0.000 2.418 42 W HA -0.014 4.644 4.660 -0.004 0.000 0.292 42 W C 1.933 178.461 176.519 0.016 0.000 1.213 42 W CA 0.481 57.845 57.345 0.031 0.000 1.283 42 W CB -0.941 28.546 29.460 0.044 0.000 1.119 42 W HN 0.155 nan 8.180 nan 0.000 0.542 43 L N -0.067 121.299 121.223 0.239 0.000 2.156 43 L HA -0.112 4.226 4.340 -0.003 0.000 0.208 43 L C 2.227 179.139 176.870 0.071 0.000 1.095 43 L CA 1.262 56.176 54.840 0.123 0.000 0.770 43 L CB -0.816 41.289 42.059 0.078 0.000 0.914 43 L HN -0.062 nan 8.230 nan 0.000 0.439 44 E N -0.477 119.768 120.200 0.075 0.000 2.150 44 E HA -0.167 4.181 4.350 -0.003 0.000 0.193 44 E C 2.085 178.714 176.600 0.047 0.000 0.985 44 E CA 1.507 57.934 56.400 0.045 0.000 0.814 44 E CB 0.027 29.749 29.700 0.037 0.000 0.752 44 E HN 0.407 nan 8.360 nan 0.000 0.466 45 T N 1.006 115.606 114.554 0.077 0.000 2.770 45 T HA -0.076 4.272 4.350 -0.003 0.000 0.263 45 T C 1.894 176.618 174.700 0.041 0.000 1.039 45 T CA 0.740 62.879 62.100 0.065 0.000 1.142 45 T CB -0.113 68.812 68.868 0.096 0.000 0.868 45 T HN 0.119 nan 8.240 nan 0.000 0.435 46 I N 0.863 121.458 120.570 0.041 0.000 2.335 46 I HA -0.132 4.036 4.170 -0.003 0.000 0.251 46 I C 1.789 177.902 176.117 -0.006 0.000 1.129 46 I CA 0.815 62.123 61.300 0.014 0.000 1.402 46 I CB -0.238 37.767 38.000 0.009 0.000 1.069 46 I HN 0.182 nan 8.210 nan 0.000 0.424 47 L N 0.256 121.474 121.223 -0.008 0.000 2.558 47 L HA 0.273 4.611 4.340 -0.003 0.000 0.225 47 L C 1.042 177.907 176.870 -0.008 0.000 1.128 47 L CA 0.818 55.645 54.840 -0.021 0.000 0.868 47 L CB -1.275 40.768 42.059 -0.026 0.000 1.006 47 L HN 0.414 nan 8.230 nan 0.000 0.454 48 G N 0.000 108.802 108.800 0.003 0.000 5.446 48 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 48 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 48 G CA 0.000 45.103 45.100 0.006 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925