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 2q5u_1_C DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKIE EIESKQKKIE NEIARIKKLL QLTVWGIKQL QARIL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.300 176.300 -0.001 0.000 0.893 1 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 2 M N 1.104 120.704 119.600 -0.001 0.000 2.067 2 M HA -0.127 4.353 4.480 0.000 0.000 0.260 2 M C 2.063 178.362 176.300 -0.001 0.000 1.069 2 M CA 1.698 56.998 55.300 -0.001 0.000 1.117 2 M CB -0.183 32.416 32.600 -0.001 0.000 1.334 2 M HN -0.093 nan 8.290 nan 0.000 0.407 3 K N 0.616 121.016 120.400 -0.001 0.000 2.103 3 K HA -0.219 4.101 4.320 0.000 0.000 0.207 3 K C 1.904 178.504 176.600 -0.001 0.000 1.048 3 K CA 1.704 57.991 56.287 -0.001 0.000 0.930 3 K CB -0.372 32.128 32.500 -0.001 0.000 0.716 3 K HN 0.139 nan 8.250 nan 0.000 0.444 4 Q N 0.473 120.273 119.800 -0.001 0.000 2.084 4 Q HA -0.010 4.330 4.340 0.000 0.000 0.202 4 Q C 1.970 177.970 176.000 -0.001 0.000 0.978 4 Q CA 1.857 57.659 55.803 -0.001 0.000 0.844 4 Q CB -0.296 28.441 28.738 -0.001 0.000 0.898 4 Q HN 0.471 nan 8.270 nan 0.000 0.426 5 I N 0.375 120.945 120.570 -0.001 0.000 2.226 5 I HA -0.282 3.888 4.170 0.000 0.000 0.245 5 I C 2.134 178.251 176.117 -0.001 0.000 1.100 5 I CA 1.589 62.889 61.300 -0.001 0.000 1.374 5 I CB -0.263 37.736 38.000 -0.001 0.000 1.057 5 I HN 0.291 nan 8.210 nan 0.000 0.413 6 E N 0.579 120.778 120.200 -0.001 0.000 2.085 6 E HA -0.240 4.110 4.350 0.000 0.000 0.194 6 E C 1.747 178.347 176.600 -0.001 0.000 0.994 6 E CA 1.461 57.860 56.400 -0.001 0.000 0.801 6 E CB -0.121 29.579 29.700 -0.001 0.000 0.743 6 E HN 0.468 nan 8.360 nan 0.000 0.453 7 D N 0.680 121.079 120.400 -0.001 0.000 2.117 7 D HA -0.129 4.511 4.640 0.000 0.000 0.197 7 D C 1.730 178.029 176.300 -0.001 0.000 0.987 7 D CA 1.089 55.089 54.000 -0.001 0.000 0.829 7 D CB -0.095 40.704 40.800 -0.001 0.000 0.961 7 D HN 0.098 nan 8.370 nan 0.000 0.460 8 K N 0.245 120.644 120.400 -0.001 0.000 2.057 8 K HA -0.047 4.273 4.320 0.000 0.000 0.207 8 K C 2.328 178.927 176.600 -0.002 0.000 1.049 8 K CA 0.543 56.829 56.287 -0.002 0.000 0.931 8 K CB -0.065 32.434 32.500 -0.002 0.000 0.714 8 K HN 0.147 nan 8.250 nan 0.000 0.440 9 I N 1.311 121.880 120.570 -0.002 0.000 2.163 9 I HA -0.307 3.863 4.170 0.000 0.000 0.243 9 I C 2.691 178.807 176.117 -0.002 0.000 1.085 9 I CA 1.350 62.649 61.300 -0.002 0.000 1.347 9 I CB -0.255 37.744 38.000 -0.001 0.000 1.044 9 I HN 0.299 nan 8.210 nan 0.000 0.408 10 E N 1.000 121.199 120.200 -0.002 0.000 2.085 10 E HA -0.311 4.039 4.350 0.000 0.000 0.194 10 E C 2.067 178.666 176.600 -0.002 0.000 0.994 10 E CA 1.651 58.050 56.400 -0.002 0.000 0.801 10 E CB -0.026 29.673 29.700 -0.002 0.000 0.743 10 E HN 0.516 nan 8.360 nan 0.000 0.453 11 E N 0.286 120.485 120.200 -0.002 0.000 2.051 11 E HA -0.188 4.162 4.350 0.000 0.000 0.192 11 E C 2.257 178.856 176.600 -0.002 0.000 0.991 11 E CA 1.294 57.693 56.400 -0.002 0.000 0.799 11 E CB -0.118 29.581 29.700 -0.002 0.000 0.748 11 E HN 0.319 nan 8.360 nan 0.000 0.449 12 I N 1.034 121.602 120.570 -0.002 0.000 2.208 12 I HA -0.280 3.890 4.170 0.000 0.000 0.245 12 I C 2.286 178.401 176.117 -0.003 0.000 1.097 12 I CA 1.474 62.772 61.300 -0.003 0.000 1.363 12 I CB -0.219 37.779 38.000 -0.002 0.000 1.051 12 I HN 0.178 nan 8.210 nan 0.000 0.413 13 E N -0.129 120.069 120.200 -0.003 0.000 2.110 13 E HA -0.214 4.136 4.350 0.000 0.000 0.193 13 E C 2.275 178.874 176.600 -0.003 0.000 0.988 13 E CA 1.421 57.819 56.400 -0.003 0.000 0.804 13 E CB -0.131 29.568 29.700 -0.002 0.000 0.745 13 E HN 0.310 nan 8.360 nan 0.000 0.458 14 S N 0.661 116.359 115.700 -0.003 0.000 2.368 14 S HA -0.211 4.259 4.470 0.000 0.000 0.225 14 S C 1.964 176.562 174.600 -0.004 0.000 1.030 14 S CA 1.561 59.759 58.200 -0.003 0.000 0.999 14 S CB -0.041 63.157 63.200 -0.003 0.000 0.844 14 S HN 0.128 nan 8.310 nan 0.000 0.459 15 K N 0.447 120.845 120.400 -0.004 0.000 2.103 15 K HA -0.059 4.261 4.320 0.000 0.000 0.204 15 K C 2.383 178.980 176.600 -0.005 0.000 1.052 15 K CA 1.297 57.582 56.287 -0.004 0.000 0.945 15 K CB -0.262 32.236 32.500 -0.004 0.000 0.722 15 K HN 0.456 nan 8.250 nan 0.000 0.443 16 Q N 0.614 120.411 119.800 -0.004 0.000 2.084 16 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 16 Q C 1.869 177.865 176.000 -0.005 0.000 0.978 16 Q CA 1.701 57.502 55.803 -0.005 0.000 0.844 16 Q CB 0.019 28.755 28.738 -0.004 0.000 0.898 16 Q HN 0.060 nan 8.270 nan 0.000 0.426 17 K N 0.757 121.154 120.400 -0.005 0.000 2.057 17 K HA -0.136 4.184 4.320 0.000 0.000 0.207 17 K C 1.737 178.333 176.600 -0.006 0.000 1.049 17 K CA 1.655 57.939 56.287 -0.005 0.000 0.931 17 K CB 0.036 32.533 32.500 -0.004 0.000 0.714 17 K HN 0.114 nan 8.250 nan 0.000 0.440 18 K N 0.030 120.427 120.400 -0.006 0.000 2.057 18 K HA -0.095 4.225 4.320 0.000 0.000 0.207 18 K C 2.159 178.754 176.600 -0.008 0.000 1.049 18 K CA 1.736 58.019 56.287 -0.007 0.000 0.931 18 K CB -0.260 32.237 32.500 -0.006 0.000 0.714 18 K HN 0.172 nan 8.250 nan 0.000 0.440 19 I N 1.365 121.931 120.570 -0.008 0.000 2.179 19 I HA -0.271 3.899 4.170 0.000 0.000 0.242 19 I C 2.117 178.229 176.117 -0.010 0.000 1.088 19 I CA 1.413 62.708 61.300 -0.008 0.000 1.357 19 I CB -0.216 37.780 38.000 -0.007 0.000 1.051 19 I HN 0.203 nan 8.210 nan 0.000 0.409 20 E N 0.701 120.896 120.200 -0.009 0.000 2.085 20 E HA -0.230 4.120 4.350 0.000 0.000 0.194 20 E C 1.852 178.445 176.600 -0.011 0.000 0.994 20 E CA 1.534 57.928 56.400 -0.009 0.000 0.801 20 E CB -0.268 29.427 29.700 -0.008 0.000 0.743 20 E HN 0.578 nan 8.360 nan 0.000 0.453 21 N N 0.271 118.964 118.700 -0.011 0.000 2.142 21 N HA -0.174 4.566 4.740 0.000 0.000 0.186 21 N C 1.849 177.350 175.510 -0.015 0.000 1.023 21 N CA 0.703 53.746 53.050 -0.012 0.000 0.852 21 N CB 0.028 38.509 38.487 -0.010 0.000 0.998 21 N HN 0.022 nan 8.380 nan 0.000 0.424 22 E N 1.387 121.579 120.200 -0.014 0.000 2.072 22 E HA -0.055 4.295 4.350 0.000 0.000 0.191 22 E C 1.752 178.340 176.600 -0.020 0.000 0.985 22 E CA 0.836 57.227 56.400 -0.016 0.000 0.801 22 E CB -0.087 29.605 29.700 -0.014 0.000 0.750 22 E HN 0.311 nan 8.360 nan 0.000 0.452 23 I N 0.241 120.800 120.570 -0.018 0.000 2.264 23 I HA -0.304 3.866 4.170 0.000 0.000 0.248 23 I C 2.284 178.386 176.117 -0.025 0.000 1.111 23 I CA 1.062 62.350 61.300 -0.021 0.000 1.382 23 I CB -0.380 37.610 38.000 -0.017 0.000 1.060 23 I HN 0.177 nan 8.210 nan 0.000 0.418 24 A N 0.848 123.654 122.820 -0.024 0.000 1.933 24 A HA -0.187 4.134 4.320 0.000 0.000 0.218 24 A C 2.389 179.951 177.584 -0.036 0.000 1.175 24 A CA 1.377 53.398 52.037 -0.027 0.000 0.628 24 A CB -0.481 18.506 19.000 -0.022 0.000 0.814 24 A HN 0.319 nan 8.150 nan 0.000 0.444 25 R N -0.578 119.902 120.500 -0.033 0.000 2.075 25 R HA 0.011 4.351 4.340 0.000 0.000 0.232 25 R C 1.989 178.261 176.300 -0.048 0.000 1.126 25 R CA 1.490 57.567 56.100 -0.039 0.000 0.963 25 R CB -0.466 29.816 30.300 -0.031 0.000 0.858 25 R HN 0.553 nan 8.270 nan 0.000 0.435 26 I N 1.096 121.641 120.570 -0.042 0.000 2.179 26 I HA -0.308 3.862 4.170 0.000 0.000 0.242 26 I C 2.125 178.206 176.117 -0.060 0.000 1.088 26 I CA 1.514 62.786 61.300 -0.046 0.000 1.357 26 I CB -0.205 37.774 38.000 -0.035 0.000 1.051 26 I HN 0.124 nan 8.210 nan 0.000 0.409 27 K N 0.814 121.180 120.400 -0.058 0.000 2.057 27 K HA -0.203 4.118 4.320 0.000 0.000 0.207 27 K C 2.136 178.672 176.600 -0.106 0.000 1.049 27 K CA 1.477 57.722 56.287 -0.070 0.000 0.931 27 K CB -0.095 32.373 32.500 -0.053 0.000 0.714 27 K HN 0.221 nan 8.250 nan 0.000 0.440 28 K N 0.581 120.916 120.400 -0.107 0.000 2.026 28 K HA -0.138 4.182 4.320 0.000 0.000 0.208 28 K C 2.017 178.503 176.600 -0.189 0.000 1.048 28 K CA 0.988 57.184 56.287 -0.153 0.000 0.929 28 K CB -0.192 32.240 32.500 -0.113 0.000 0.713 28 K HN -0.011 nan 8.250 nan 0.000 0.439 29 L N 1.084 122.227 121.223 -0.133 0.000 2.046 29 L HA -0.115 4.225 4.340 0.000 0.000 0.208 29 L C 1.956 178.741 176.870 -0.143 0.000 1.077 29 L CA 1.372 56.136 54.840 -0.127 0.000 0.747 29 L CB -0.531 41.480 42.059 -0.081 0.000 0.896 29 L HN 0.119 nan 8.230 nan 0.000 0.432 30 L N -0.526 120.622 121.223 -0.125 0.000 2.046 30 L HA -0.228 4.112 4.340 0.000 0.000 0.208 30 L C 2.560 179.327 176.870 -0.171 0.000 1.077 30 L CA 2.011 56.783 54.840 -0.113 0.000 0.747 30 L CB -0.866 41.144 42.059 -0.081 0.000 0.896 30 L HN 0.475 nan 8.230 nan 0.000 0.432 31 Q N -0.744 118.904 119.800 -0.253 0.000 2.124 31 Q HA -0.171 4.170 4.340 0.000 0.000 0.202 31 Q C 2.159 177.742 176.000 -0.696 0.000 0.977 31 Q CA 1.895 57.439 55.803 -0.431 0.000 0.850 31 Q CB -0.310 28.136 28.738 -0.486 0.000 0.901 31 Q HN 0.607 nan 8.270 nan 0.000 0.429 32 L N -0.191 120.682 121.223 -0.584 0.000 2.083 32 L HA -0.179 4.161 4.340 0.000 0.000 0.209 32 L C 2.547 179.321 176.870 -0.161 0.000 1.083 32 L CA 1.691 56.265 54.840 -0.444 0.000 0.752 32 L CB -1.066 40.836 42.059 -0.261 0.000 0.899 32 L HN 0.456 nan 8.230 nan 0.000 0.433 33 T N -3.194 111.285 114.554 -0.125 0.000 2.821 33 T HA -0.118 4.232 4.350 0.000 0.000 0.267 33 T C 1.825 176.529 174.700 0.007 0.000 1.046 33 T CA 1.167 63.245 62.100 -0.036 0.000 1.139 33 T CB -0.721 68.127 68.868 -0.034 0.000 0.871 33 T HN 0.079 nan 8.240 nan 0.000 0.454 34 V N -0.129 119.776 119.914 -0.015 0.000 2.295 34 V HA -0.125 3.995 4.120 0.000 0.000 0.246 34 V C 2.584 178.808 176.094 0.216 0.000 1.049 34 V CA 1.546 63.889 62.300 0.070 0.000 1.024 34 V CB -0.951 30.904 31.823 0.053 0.000 0.648 34 V HN 0.548 nan 8.190 nan 0.000 0.447 35 W N 0.841 122.141 121.300 -0.000 0.000 2.358 35 W HA -0.023 4.637 4.660 -0.000 0.000 0.303 35 W C 2.590 179.109 176.519 -0.000 0.000 1.208 35 W CA 1.171 58.516 57.345 -0.000 0.000 1.274 35 W CB -1.622 27.838 29.460 -0.000 0.000 1.138 35 W HN 0.331 nan 8.180 nan 0.000 0.515 36 G N 0.241 109.189 108.800 0.247 0.000 2.418 36 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 36 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 36 G C 1.604 176.561 174.900 0.095 0.000 1.158 36 G CA 1.135 46.318 45.100 0.137 0.000 0.771 36 G HN 0.217 nan 8.290 nan 0.000 0.545 37 I N 0.270 120.893 120.570 0.087 0.000 2.252 37 I HA -0.127 4.043 4.170 0.000 0.000 0.245 37 I C 2.776 178.930 176.117 0.061 0.000 1.102 37 I CA 1.150 62.486 61.300 0.061 0.000 1.385 37 I CB -0.113 37.917 38.000 0.051 0.000 1.064 37 I HN 0.092 nan 8.210 nan 0.000 0.414 38 K N 0.357 120.806 120.400 0.082 0.000 2.147 38 K HA -0.207 4.113 4.320 0.000 0.000 0.205 38 K C 2.150 178.772 176.600 0.035 0.000 1.049 38 K CA 1.283 57.604 56.287 0.057 0.000 0.936 38 K CB -0.146 32.395 32.500 0.068 0.000 0.722 38 K HN 0.408 nan 8.250 nan 0.000 0.446 39 Q N 0.603 120.431 119.800 0.045 0.000 2.119 39 Q HA -0.077 4.263 4.340 0.000 0.000 0.201 39 Q C 2.129 178.141 176.000 0.021 0.000 0.972 39 Q CA 1.046 56.863 55.803 0.023 0.000 0.847 39 Q CB -0.037 28.721 28.738 0.034 0.000 0.903 39 Q HN 0.269 nan 8.270 nan 0.000 0.433 40 L N 0.375 121.616 121.223 0.030 0.000 2.056 40 L HA -0.227 4.113 4.340 0.000 0.000 0.207 40 L C 2.438 179.318 176.870 0.016 0.000 1.078 40 L CA 1.222 56.075 54.840 0.022 0.000 0.749 40 L CB -0.358 41.715 42.059 0.025 0.000 0.901 40 L HN 0.278 nan 8.230 nan 0.000 0.433 41 Q N -0.259 119.552 119.800 0.018 0.000 2.084 41 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 41 Q C 2.476 178.481 176.000 0.007 0.000 0.978 41 Q CA 1.609 57.420 55.803 0.013 0.000 0.844 41 Q CB -0.308 28.439 28.738 0.016 0.000 0.898 41 Q HN 0.570 nan 8.270 nan 0.000 0.426 42 A N 1.241 124.064 122.820 0.005 0.000 1.908 42 A HA -0.249 4.071 4.320 0.000 0.000 0.218 42 A C 2.036 179.619 177.584 -0.002 0.000 1.181 42 A CA 1.763 53.799 52.037 -0.002 0.000 0.627 42 A CB -0.495 18.499 19.000 -0.010 0.000 0.818 42 A HN 0.217 nan 8.150 nan 0.000 0.445 43 R N -0.718 119.783 120.500 0.001 0.000 2.115 43 R HA 0.084 4.424 4.340 0.000 0.000 0.226 43 R C 1.734 178.036 176.300 0.002 0.000 1.100 43 R CA 1.206 57.307 56.100 0.001 0.000 0.980 43 R CB -0.283 30.019 30.300 0.004 0.000 0.875 43 R HN 0.559 nan 8.270 nan 0.000 0.445 44 I N 0.523 121.095 120.570 0.004 0.000 2.761 44 I HA -0.107 4.063 4.170 0.000 0.000 0.261 44 I C 0.800 176.919 176.117 0.002 0.000 1.198 44 I CA -0.027 61.275 61.300 0.004 0.000 1.482 44 I CB 0.089 38.093 38.000 0.005 0.000 1.100 44 I HN 0.132 nan 8.210 nan 0.000 0.445 45 L N 0.000 121.224 121.223 0.001 0.000 2.949 45 L HA 0.000 4.340 4.340 0.000 0.000 0.249 45 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 45 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 45 L HN 0.000 nan 8.230 nan 0.000 0.502