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 3gwo_1_A DATA FIRST_RESID 2 DATA SEQUENCE WDREINNYTS LIHSLIEESQ NQQEKNEQEL LELDKWASLW NWFNITNWLW DATA SEQUENCE YIK 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 W HA 0.000 nan 4.660 nan 0.000 0.303 2 W C 0.000 176.536 176.519 0.028 0.000 1.175 2 W CA 0.000 57.363 57.345 0.030 0.000 1.226 2 W CB 0.000 29.486 29.460 0.043 0.000 1.126 3 D N 1.149 121.679 120.400 0.217 0.000 2.362 3 D HA 0.089 4.729 4.640 -0.001 0.000 0.238 3 D C 1.481 177.861 176.300 0.133 0.000 1.212 3 D CA 0.271 54.346 54.000 0.124 0.000 0.902 3 D CB 0.992 41.826 40.800 0.058 0.000 1.180 3 D HN 0.436 nan 8.370 nan 0.000 0.445 4 R N 0.982 121.538 120.500 0.093 0.000 2.083 4 R HA -0.184 4.156 4.340 -0.001 0.000 0.237 4 R C 1.476 177.832 176.300 0.094 0.000 1.137 4 R CA 1.289 57.441 56.100 0.087 0.000 0.951 4 R CB -0.053 30.283 30.300 0.060 0.000 0.851 4 R HN 0.477 nan 8.270 nan 0.000 0.434 5 E N 0.742 120.985 120.200 0.073 0.000 2.070 5 E HA -0.211 4.138 4.350 -0.001 0.000 0.197 5 E C 1.990 178.658 176.600 0.114 0.000 1.004 5 E CA 1.538 57.979 56.400 0.069 0.000 0.805 5 E CB -0.282 29.432 29.700 0.023 0.000 0.744 5 E HN 0.481 nan 8.360 nan 0.000 0.451 6 I N 1.187 121.829 120.570 0.119 0.000 2.252 6 I HA -0.245 3.925 4.170 -0.001 0.000 0.245 6 I C 1.858 178.153 176.117 0.297 0.000 1.102 6 I CA 0.774 62.184 61.300 0.184 0.000 1.385 6 I CB -0.328 37.742 38.000 0.117 0.000 1.064 6 I HN 0.031 nan 8.210 nan 0.000 0.414 7 N N 1.159 120.014 118.700 0.260 0.000 2.244 7 N HA -0.136 4.604 4.740 -0.001 0.000 0.183 7 N C 1.540 177.150 175.510 0.166 0.000 1.016 7 N CA 1.072 54.258 53.050 0.227 0.000 0.866 7 N CB -0.511 38.075 38.487 0.165 0.000 0.980 7 N HN 0.357 nan 8.380 nan 0.000 0.430 8 N N 0.321 119.110 118.700 0.149 0.000 2.188 8 N HA -0.141 4.598 4.740 -0.001 0.000 0.184 8 N C 1.628 177.213 175.510 0.125 0.000 1.018 8 N CA 0.523 53.642 53.050 0.116 0.000 0.858 8 N CB -0.524 38.025 38.487 0.102 0.000 0.989 8 N HN 0.351 nan 8.380 nan 0.000 0.426 9 Y N 1.902 122.233 120.300 0.052 0.000 2.133 9 Y HA -0.190 4.359 4.550 -0.001 0.000 0.287 9 Y C 2.558 178.477 175.900 0.031 0.000 1.134 9 Y CA 2.173 60.292 58.100 0.032 0.000 1.133 9 Y CB -0.837 37.635 38.460 0.019 0.000 0.987 9 Y HN 0.173 nan 8.280 nan 0.000 0.502 10 T N -3.125 111.424 114.554 -0.008 0.000 2.951 10 T HA -0.092 4.258 4.350 -0.001 0.000 0.268 10 T C 2.048 176.723 174.700 -0.041 0.000 1.073 10 T CA 1.311 63.352 62.100 -0.097 0.000 1.134 10 T CB -0.652 68.358 68.868 0.237 0.000 0.884 10 T HN 0.262 nan 8.240 nan 0.000 0.479 11 S N 1.337 117.061 115.700 0.040 0.000 2.371 11 S HA 0.083 4.553 4.470 -0.001 0.000 0.224 11 S C 1.792 176.391 174.600 -0.002 0.000 1.029 11 S CA 0.912 59.150 58.200 0.064 0.000 0.978 11 S CB -0.513 62.720 63.200 0.055 0.000 0.833 11 S HN 0.414 nan 8.310 nan 0.000 0.466 12 L N 2.239 123.423 121.223 -0.066 0.000 1.994 12 L HA -0.062 4.277 4.340 -0.001 0.000 0.208 12 L C 1.880 178.665 176.870 -0.142 0.000 1.071 12 L CA 1.745 56.532 54.840 -0.088 0.000 0.745 12 L CB -0.618 41.384 42.059 -0.095 0.000 0.892 12 L HN 0.196 nan 8.230 nan 0.000 0.431 13 I N -0.619 119.771 120.570 -0.300 0.000 2.226 13 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 13 I C 2.535 178.531 176.117 -0.202 0.000 1.100 13 I CA 1.579 62.690 61.300 -0.315 0.000 1.374 13 I CB -1.739 35.956 38.000 -0.508 0.000 1.057 13 I HN 0.443 nan 8.210 nan 0.000 0.413 14 H N 0.894 119.903 119.070 -0.102 0.000 2.319 14 H HA -0.156 4.399 4.556 -0.001 0.000 0.299 14 H C 2.595 177.895 175.328 -0.048 0.000 1.092 14 H CA 2.192 58.205 56.048 -0.058 0.000 1.302 14 H CB -0.005 29.730 29.762 -0.045 0.000 1.373 14 H HN 0.392 nan 8.280 nan 0.000 0.497 15 S N 0.653 116.398 115.700 0.075 0.000 2.368 15 S HA -0.159 4.310 4.470 -0.001 0.000 0.225 15 S C 2.107 176.712 174.600 0.009 0.000 1.030 15 S CA 1.192 59.410 58.200 0.031 0.000 0.999 15 S CB -0.574 62.635 63.200 0.014 0.000 0.844 15 S HN 0.339 nan 8.310 nan 0.000 0.459 16 L N 0.399 121.614 121.223 -0.013 0.000 2.056 16 L HA 0.059 4.398 4.340 -0.001 0.000 0.207 16 L C 2.636 179.500 176.870 -0.010 0.000 1.078 16 L CA 1.225 56.054 54.840 -0.019 0.000 0.749 16 L CB -0.471 41.566 42.059 -0.037 0.000 0.901 16 L HN 0.325 nan 8.230 nan 0.000 0.433 17 I N 0.020 120.586 120.570 -0.007 0.000 2.286 17 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 17 I C 3.118 179.245 176.117 0.016 0.000 1.104 17 I CA 1.317 62.620 61.300 0.004 0.000 1.397 17 I CB -0.588 37.416 38.000 0.006 0.000 1.072 17 I HN 0.305 nan 8.210 nan 0.000 0.417 18 E N 1.214 121.430 120.200 0.027 0.000 2.085 18 E HA -0.279 4.070 4.350 -0.001 0.000 0.194 18 E C 1.891 178.496 176.600 0.008 0.000 0.994 18 E CA 1.736 58.148 56.400 0.019 0.000 0.801 18 E CB -0.837 28.874 29.700 0.019 0.000 0.743 18 E HN 0.660 nan 8.360 nan 0.000 0.453 19 E N 0.098 120.302 120.200 0.006 0.000 2.051 19 E HA -0.127 4.223 4.350 -0.001 0.000 0.192 19 E C 2.450 179.050 176.600 0.000 0.000 0.991 19 E CA 1.288 57.689 56.400 0.001 0.000 0.799 19 E CB -0.171 29.529 29.700 -0.001 0.000 0.748 19 E HN 0.472 nan 8.360 nan 0.000 0.449 20 S N 0.267 115.967 115.700 0.001 0.000 2.382 20 S HA -0.175 4.294 4.470 -0.001 0.000 0.228 20 S C 2.013 176.614 174.600 0.003 0.000 1.027 20 S CA 1.001 59.202 58.200 0.001 0.000 0.991 20 S CB 0.011 63.211 63.200 0.000 0.000 0.823 20 S HN 0.136 nan 8.310 nan 0.000 0.469 21 Q N 1.397 121.200 119.800 0.005 0.000 2.046 21 Q HA -0.012 4.327 4.340 -0.001 0.000 0.200 21 Q C 2.073 178.075 176.000 0.003 0.000 0.975 21 Q CA 1.192 56.999 55.803 0.006 0.000 0.836 21 Q CB -0.874 27.869 28.738 0.009 0.000 0.896 21 Q HN 0.558 nan 8.270 nan 0.000 0.428 22 N N 1.029 119.730 118.700 0.002 0.000 2.061 22 N HA -0.199 4.540 4.740 -0.001 0.000 0.193 22 N C 1.690 177.200 175.510 -0.001 0.000 1.030 22 N CA 1.152 54.202 53.050 -0.001 0.000 0.856 22 N CB -0.347 38.139 38.487 -0.002 0.000 1.023 22 N HN 0.371 nan 8.380 nan 0.000 0.424 23 Q N 0.559 120.359 119.800 -0.001 0.000 2.084 23 Q HA -0.141 4.199 4.340 -0.001 0.000 0.202 23 Q C 1.558 177.557 176.000 -0.001 0.000 0.978 23 Q CA 1.146 56.948 55.803 -0.002 0.000 0.844 23 Q CB 0.116 28.852 28.738 -0.003 0.000 0.898 23 Q HN 0.367 nan 8.270 nan 0.000 0.426 24 Q N 0.020 119.821 119.800 0.001 0.000 2.084 24 Q HA -0.154 4.185 4.340 -0.001 0.000 0.202 24 Q C 1.940 177.941 176.000 0.003 0.000 0.978 24 Q CA 1.654 57.459 55.803 0.002 0.000 0.844 24 Q CB -0.440 28.301 28.738 0.004 0.000 0.898 24 Q HN 0.396 nan 8.270 nan 0.000 0.426 25 E N 1.135 121.337 120.200 0.002 0.000 2.077 25 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 25 E C 1.872 178.473 176.600 0.002 0.000 0.989 25 E CA 1.313 57.715 56.400 0.003 0.000 0.800 25 E CB -0.020 29.680 29.700 0.002 0.000 0.746 25 E HN 0.456 nan 8.360 nan 0.000 0.452 26 K N -0.092 120.308 120.400 -0.000 0.000 2.057 26 K HA -0.093 4.227 4.320 -0.001 0.000 0.207 26 K C 2.332 178.932 176.600 -0.002 0.000 1.049 26 K CA 1.512 57.797 56.287 -0.002 0.000 0.931 26 K CB -0.280 32.217 32.500 -0.005 0.000 0.714 26 K HN 0.191 nan 8.250 nan 0.000 0.440 27 N N 1.136 119.835 118.700 -0.001 0.000 2.166 27 N HA -0.180 4.560 4.740 -0.001 0.000 0.186 27 N C 1.655 177.167 175.510 0.004 0.000 1.019 27 N CA 1.082 54.132 53.050 0.000 0.000 0.856 27 N CB -0.114 38.374 38.487 0.000 0.000 0.993 27 N HN 0.308 nan 8.380 nan 0.000 0.426 28 E N 0.445 120.649 120.200 0.006 0.000 2.051 28 E HA -0.156 4.194 4.350 -0.001 0.000 0.192 28 E C 1.548 178.156 176.600 0.012 0.000 0.991 28 E CA 0.889 57.295 56.400 0.010 0.000 0.799 28 E CB 0.171 29.877 29.700 0.009 0.000 0.748 28 E HN 0.255 nan 8.360 nan 0.000 0.449 29 Q N 0.229 120.035 119.800 0.009 0.000 2.170 29 Q HA -0.193 4.147 4.340 -0.001 0.000 0.203 29 Q C 1.964 177.971 176.000 0.012 0.000 0.976 29 Q CA 1.251 57.060 55.803 0.011 0.000 0.858 29 Q CB -0.143 28.599 28.738 0.007 0.000 0.907 29 Q HN 0.249 nan 8.270 nan 0.000 0.433 30 E N 0.754 120.958 120.200 0.007 0.000 2.106 30 E HA -0.078 4.272 4.350 -0.001 0.000 0.192 30 E C 2.004 178.613 176.600 0.015 0.000 0.984 30 E CA 0.608 57.010 56.400 0.004 0.000 0.806 30 E CB -0.200 29.496 29.700 -0.006 0.000 0.750 30 E HN 0.263 nan 8.360 nan 0.000 0.458 31 L N -0.092 121.141 121.223 0.018 0.000 2.083 31 L HA -0.172 4.167 4.340 -0.001 0.000 0.209 31 L C 2.382 179.276 176.870 0.041 0.000 1.083 31 L CA 0.875 55.732 54.840 0.028 0.000 0.752 31 L CB -0.360 41.713 42.059 0.023 0.000 0.899 31 L HN 0.210 nan 8.230 nan 0.000 0.433 32 L N -0.817 120.428 121.223 0.037 0.000 2.046 32 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 32 L C 2.577 179.485 176.870 0.062 0.000 1.077 32 L CA 1.216 56.083 54.840 0.045 0.000 0.747 32 L CB -0.522 41.558 42.059 0.035 0.000 0.896 32 L HN 0.262 nan 8.230 nan 0.000 0.432 33 E N 0.242 120.476 120.200 0.057 0.000 2.058 33 E HA -0.244 4.105 4.350 -0.001 0.000 0.194 33 E C 2.335 179.009 176.600 0.123 0.000 0.997 33 E CA 1.308 57.753 56.400 0.076 0.000 0.801 33 E CB -0.224 29.500 29.700 0.040 0.000 0.746 33 E HN 0.467 nan 8.360 nan 0.000 0.450 34 L N 0.825 122.109 121.223 0.102 0.000 2.131 34 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 34 L C 2.289 179.270 176.870 0.185 0.000 1.092 34 L CA 1.068 55.998 54.840 0.150 0.000 0.759 34 L CB -0.362 41.750 42.059 0.089 0.000 0.903 34 L HN 0.131 nan 8.230 nan 0.000 0.435 35 D N 0.310 120.787 120.400 0.128 0.000 2.117 35 D HA -0.178 4.462 4.640 -0.001 0.000 0.197 35 D C 2.160 178.540 176.300 0.132 0.000 0.987 35 D CA 1.292 55.359 54.000 0.113 0.000 0.829 35 D CB 0.171 41.018 40.800 0.078 0.000 0.961 35 D HN 0.127 nan 8.370 nan 0.000 0.460 36 K N -0.482 120.006 120.400 0.146 0.000 2.097 36 K HA -0.134 4.185 4.320 -0.001 0.000 0.206 36 K C 2.181 178.908 176.600 0.212 0.000 1.049 36 K CA 0.849 57.226 56.287 0.151 0.000 0.933 36 K CB -0.321 32.267 32.500 0.147 0.000 0.717 36 K HN 0.387 nan 8.250 nan 0.000 0.442 37 W N 1.489 122.836 121.300 0.078 0.000 2.379 37 W HA -0.186 4.462 4.660 -0.020 0.000 0.307 37 W C 1.998 178.613 176.519 0.160 0.000 1.200 37 W CA 1.526 58.931 57.345 0.101 0.000 1.297 37 W CB -0.112 29.375 29.460 0.045 0.000 1.140 37 W HN 0.102 nan 8.180 nan 0.000 0.507 38 A N 0.599 123.503 122.820 0.141 0.000 1.917 38 A HA -0.243 4.077 4.320 -0.001 0.000 0.219 38 A C 2.068 179.705 177.584 0.087 0.000 1.182 38 A CA 2.416 54.508 52.037 0.090 0.000 0.633 38 A CB -1.210 17.865 19.000 0.125 0.000 0.819 38 A HN 0.314 nan 8.150 nan 0.000 0.448 39 S N -0.697 115.053 115.700 0.083 0.000 2.368 39 S HA -0.141 4.329 4.470 -0.001 0.000 0.225 39 S C 1.900 176.561 174.600 0.101 0.000 1.030 39 S CA 1.382 59.633 58.200 0.086 0.000 0.999 39 S CB -0.479 62.765 63.200 0.074 0.000 0.844 39 S HN 0.574 nan 8.310 nan 0.000 0.459 40 L N 0.688 121.941 121.223 0.049 0.000 2.017 40 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 40 L C 2.271 179.270 176.870 0.216 0.000 1.073 40 L CA 1.509 56.398 54.840 0.082 0.000 0.745 40 L CB -0.309 41.715 42.059 -0.058 0.000 0.894 40 L HN 0.530 nan 8.230 nan 0.000 0.432 41 W N 0.773 121.932 121.300 -0.235 0.000 2.358 41 W HA -0.285 4.370 4.660 -0.009 0.000 0.303 41 W C 2.237 178.778 176.519 0.036 0.000 1.208 41 W CA 1.758 59.009 57.345 -0.156 0.000 1.274 41 W CB -0.231 29.021 29.460 -0.346 0.000 1.138 41 W HN 0.421 nan 8.180 nan 0.000 0.515 42 N N -0.059 118.693 118.700 0.087 0.000 2.166 42 N HA -0.268 4.471 4.740 -0.001 0.000 0.186 42 N C 1.601 177.094 175.510 -0.028 0.000 1.019 42 N CA 2.258 55.301 53.050 -0.011 0.000 0.856 42 N CB -1.192 37.325 38.487 0.051 0.000 0.993 42 N HN 0.246 nan 8.380 nan 0.000 0.426 43 W N 0.098 121.344 121.300 -0.089 0.000 2.355 43 W HA -0.097 4.585 4.660 0.036 0.000 0.309 43 W C 1.524 177.920 176.519 -0.206 0.000 1.206 43 W CA 1.370 58.629 57.345 -0.143 0.000 1.284 43 W CB -0.637 28.716 29.460 -0.177 0.000 1.145 43 W HN 0.039 nan 8.180 nan 0.000 0.502 44 F N 1.044 120.871 119.950 -0.206 0.000 2.171 44 F HA -0.242 4.278 4.527 -0.012 0.000 0.300 44 F C 2.465 177.938 175.800 -0.546 0.000 1.090 44 F CA 1.873 59.599 58.000 -0.457 0.000 1.293 44 F CB -0.986 37.797 39.000 -0.361 0.000 1.013 44 F HN -0.103 nan 8.300 nan 0.000 0.486 45 N N 0.430 118.909 118.700 -0.369 0.000 2.142 45 N HA -0.132 4.607 4.740 -0.001 0.000 0.186 45 N C 2.046 177.443 175.510 -0.188 0.000 1.023 45 N CA 1.290 54.136 53.050 -0.340 0.000 0.852 45 N CB -0.300 37.952 38.487 -0.391 0.000 0.998 45 N HN 0.269 nan 8.380 nan 0.000 0.424 46 I N 0.816 121.254 120.570 -0.221 0.000 2.252 46 I HA -0.219 3.951 4.170 -0.001 0.000 0.245 46 I C 2.026 178.077 176.117 -0.111 0.000 1.102 46 I CA 0.972 62.209 61.300 -0.106 0.000 1.385 46 I CB -0.498 37.420 38.000 -0.137 0.000 1.064 46 I HN 0.084 nan 8.210 nan 0.000 0.414 47 T N 0.443 114.734 114.554 -0.438 0.000 2.684 47 T HA -0.242 4.107 4.350 -0.001 0.000 0.267 47 T C 1.703 176.320 174.700 -0.138 0.000 1.036 47 T CA 2.096 63.935 62.100 -0.436 0.000 1.148 47 T CB -0.516 67.798 68.868 -0.924 0.000 0.863 47 T HN 0.317 nan 8.240 nan 0.000 0.436 48 N N -0.134 118.498 118.700 -0.115 0.000 2.069 48 N HA -0.142 4.597 4.740 -0.001 0.000 0.191 48 N C 1.496 177.113 175.510 0.178 0.000 1.031 48 N CA 1.539 54.609 53.050 0.033 0.000 0.852 48 N CB -0.399 38.072 38.487 -0.027 0.000 1.018 48 N HN 0.572 nan 8.380 nan 0.000 0.423 49 W N 0.822 122.106 121.300 -0.027 0.000 2.381 49 W HA 0.026 4.684 4.660 -0.004 0.000 0.301 49 W C 1.718 178.285 176.519 0.081 0.000 1.205 49 W CA 1.092 58.455 57.345 0.029 0.000 1.285 49 W CB -0.394 29.045 29.460 -0.036 0.000 1.133 49 W HN 0.084 nan 8.180 nan 0.000 0.521 50 L N -0.268 120.974 121.223 0.031 0.000 2.083 50 L HA -0.222 4.117 4.340 -0.001 0.000 0.209 50 L C 2.517 179.315 176.870 -0.120 0.000 1.083 50 L CA 1.405 56.135 54.840 -0.183 0.000 0.752 50 L CB -1.143 40.906 42.059 -0.018 0.000 0.899 50 L HN 0.277 nan 8.230 nan 0.000 0.433 51 W N 0.023 121.238 121.300 -0.142 0.000 2.363 51 W HA -0.295 4.367 4.660 0.003 0.000 0.296 51 W C 2.475 178.929 176.519 -0.108 0.000 1.212 51 W CA 1.471 58.751 57.345 -0.109 0.000 1.260 51 W CB -0.261 29.161 29.460 -0.064 0.000 1.131 51 W HN 0.200 nan 8.180 nan 0.000 0.530 52 Y N 2.212 122.427 120.300 -0.142 0.000 2.314 52 Y HA -0.188 4.361 4.550 -0.002 0.000 0.293 52 Y C 2.186 177.871 175.900 -0.359 0.000 1.129 52 Y CA 2.526 60.495 58.100 -0.218 0.000 1.201 52 Y CB -0.541 37.852 38.460 -0.112 0.000 0.999 52 Y HN -0.034 nan 8.280 nan 0.000 0.541 53 I N -0.621 119.661 120.570 -0.480 0.000 3.793 53 I HA 0.156 4.325 4.170 -0.001 0.000 0.315 53 I C 0.875 176.710 176.117 -0.470 0.000 1.275 53 I CA -0.330 60.636 61.300 -0.558 0.000 1.214 53 I CB -1.051 36.517 38.000 -0.721 0.000 1.018 53 I HN -0.025 nan 8.210 nan 0.000 0.439 54 K N 0.000 120.124 120.400 -0.460 0.000 0.000 54 K HA 0.000 4.319 4.320 -0.001 0.000 0.000 54 K CA 0.000 56.059 56.287 -0.379 0.000 0.000 54 K CB 0.000 32.250 32.500 -0.416 0.000 0.000 54 K HN 0.000 nan 8.250 nan 0.000 0.000