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 3nmd_1_C DATA FIRST_RESID 1 DATA SEQUENCE RGSLRDLQYA LQEKIEELRQ RDALIDELEL ELDQKDELIQ XLQNELDKYR DATA SEQUENCE SVI 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 0.000 176.271 176.300 -0.048 0.000 0.893 1 R CA 0.000 56.079 56.100 -0.036 0.000 0.921 1 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 2 G N 0.388 109.146 108.800 -0.070 0.000 3.597 2 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.202 2 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.202 2 G C 0.819 175.670 174.900 -0.082 0.000 1.702 2 G CA 0.783 45.839 45.100 -0.072 0.000 1.354 2 G HN 0.674 nan 8.290 nan 0.000 0.609 3 S N 0.806 116.470 115.700 -0.060 0.000 2.470 3 S HA 0.344 4.814 4.470 -0.001 0.000 0.225 3 S C 2.290 176.855 174.600 -0.059 0.000 1.006 3 S CA 1.473 59.641 58.200 -0.054 0.000 0.934 3 S CB 0.328 63.508 63.200 -0.034 0.000 0.778 3 S HN 1.091 nan 8.310 nan 0.000 0.517 4 L N 1.031 122.217 121.223 -0.061 0.000 2.341 4 L HA 0.310 4.649 4.340 -0.001 0.000 0.214 4 L C 2.647 179.464 176.870 -0.089 0.000 1.115 4 L CA 0.535 55.343 54.840 -0.053 0.000 0.820 4 L CB -0.183 41.855 42.059 -0.036 0.000 0.944 4 L HN 0.235 nan 8.230 nan 0.000 0.452 5 R N -0.212 120.197 120.500 -0.153 0.000 2.092 5 R HA -0.166 4.174 4.340 -0.001 0.000 0.231 5 R C 1.565 177.616 176.300 -0.414 0.000 1.119 5 R CA 1.918 57.830 56.100 -0.313 0.000 0.970 5 R CB -0.154 29.931 30.300 -0.358 0.000 0.864 5 R HN 0.393 nan 8.270 nan 0.000 0.440 6 D N 0.509 120.766 120.400 -0.237 0.000 2.144 6 D HA -0.135 4.504 4.640 -0.001 0.000 0.200 6 D C 1.933 178.216 176.300 -0.028 0.000 0.978 6 D CA 0.896 54.813 54.000 -0.138 0.000 0.833 6 D CB -0.087 40.666 40.800 -0.077 0.000 0.961 6 D HN 0.264 nan 8.370 nan 0.000 0.470 7 L N 0.497 121.705 121.223 -0.025 0.000 2.027 7 L HA -0.173 4.166 4.340 -0.001 0.000 0.206 7 L C 2.512 179.416 176.870 0.057 0.000 1.074 7 L CA 1.130 55.979 54.840 0.015 0.000 0.745 7 L CB -0.259 41.802 42.059 0.002 0.000 0.898 7 L HN -0.006 nan 8.230 nan 0.000 0.433 8 Q N -1.232 118.608 119.800 0.067 0.000 2.124 8 Q HA -0.226 4.113 4.340 -0.001 0.000 0.202 8 Q C 2.087 178.252 176.000 0.274 0.000 0.977 8 Q CA 1.531 57.421 55.803 0.144 0.000 0.850 8 Q CB -0.111 28.719 28.738 0.153 0.000 0.901 8 Q HN 0.456 nan 8.270 nan 0.000 0.429 9 Y N -0.020 120.280 120.300 0.000 0.000 2.286 9 Y HA -0.032 4.518 4.550 -0.001 0.000 0.293 9 Y C 2.379 178.279 175.900 0.000 0.000 1.124 9 Y CA 0.410 58.510 58.100 0.000 0.000 1.178 9 Y CB -0.936 37.524 38.460 0.000 0.000 1.010 9 Y HN 0.097 nan 8.280 nan 0.000 0.536 10 A N 0.104 123.025 122.820 0.168 0.000 1.908 10 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 10 A C 2.357 179.977 177.584 0.061 0.000 1.181 10 A CA 1.657 53.747 52.037 0.088 0.000 0.627 10 A CB -1.129 17.907 19.000 0.059 0.000 0.818 10 A HN 0.446 nan 8.150 nan 0.000 0.445 11 L N -0.305 120.956 121.223 0.064 0.000 2.056 11 L HA -0.254 4.086 4.340 -0.001 0.000 0.207 11 L C 3.040 179.927 176.870 0.028 0.000 1.078 11 L CA 1.730 56.595 54.840 0.041 0.000 0.749 11 L CB -0.527 41.557 42.059 0.042 0.000 0.901 11 L HN 0.740 nan 8.230 nan 0.000 0.433 12 Q N 0.105 119.922 119.800 0.028 0.000 2.167 12 Q HA -0.268 4.071 4.340 -0.001 0.000 0.202 12 Q C 1.931 177.921 176.000 -0.017 0.000 0.970 12 Q CA 1.720 57.519 55.803 -0.008 0.000 0.855 12 Q CB -0.395 28.314 28.738 -0.048 0.000 0.911 12 Q HN 0.561 nan 8.270 nan 0.000 0.438 13 E N 0.857 121.054 120.200 -0.005 0.000 2.077 13 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 13 E C 1.808 178.408 176.600 0.001 0.000 0.989 13 E CA 0.859 57.256 56.400 -0.005 0.000 0.800 13 E CB 0.178 29.885 29.700 0.012 0.000 0.746 13 E HN 0.192 nan 8.360 nan 0.000 0.452 14 K N 0.430 120.835 120.400 0.009 0.000 2.057 14 K HA -0.147 4.172 4.320 -0.001 0.000 0.207 14 K C 2.146 178.747 176.600 0.002 0.000 1.049 14 K CA 0.796 57.088 56.287 0.007 0.000 0.931 14 K CB -0.378 32.129 32.500 0.012 0.000 0.714 14 K HN 0.205 nan 8.250 nan 0.000 0.440 15 I N 1.512 122.083 120.570 0.000 0.000 2.163 15 I HA -0.263 3.906 4.170 -0.001 0.000 0.243 15 I C 2.434 178.547 176.117 -0.006 0.000 1.085 15 I CA 1.435 62.734 61.300 -0.003 0.000 1.347 15 I CB -0.584 37.413 38.000 -0.005 0.000 1.044 15 I HN 0.200 nan 8.210 nan 0.000 0.408 16 E N 0.869 121.063 120.200 -0.010 0.000 2.110 16 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 16 E C 2.040 178.635 176.600 -0.008 0.000 0.988 16 E CA 1.532 57.925 56.400 -0.012 0.000 0.804 16 E CB -0.183 29.505 29.700 -0.019 0.000 0.745 16 E HN 0.518 nan 8.360 nan 0.000 0.458 17 E N -0.324 119.873 120.200 -0.005 0.000 2.110 17 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 17 E C 1.862 178.461 176.600 -0.002 0.000 0.988 17 E CA 0.791 57.190 56.400 -0.002 0.000 0.804 17 E CB -0.049 29.652 29.700 0.000 0.000 0.745 17 E HN 0.247 nan 8.360 nan 0.000 0.458 18 L N 0.731 121.953 121.223 -0.001 0.000 2.093 18 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 18 L C 2.461 179.330 176.870 -0.002 0.000 1.085 18 L CA 1.488 56.327 54.840 -0.001 0.000 0.755 18 L CB -0.902 41.157 42.059 -0.000 0.000 0.904 18 L HN 0.153 nan 8.230 nan 0.000 0.435 19 R N -0.120 120.378 120.500 -0.003 0.000 2.075 19 R HA -0.172 4.167 4.340 -0.001 0.000 0.232 19 R C 2.181 178.479 176.300 -0.004 0.000 1.126 19 R CA 1.292 57.390 56.100 -0.004 0.000 0.963 19 R CB 0.051 30.347 30.300 -0.006 0.000 0.858 19 R HN 0.452 nan 8.270 nan 0.000 0.435 20 Q N -0.448 119.350 119.800 -0.004 0.000 2.079 20 Q HA -0.129 4.211 4.340 -0.001 0.000 0.200 20 Q C 2.179 178.178 176.000 -0.002 0.000 0.974 20 Q CA 1.256 57.057 55.803 -0.004 0.000 0.840 20 Q CB 0.025 28.761 28.738 -0.004 0.000 0.898 20 Q HN 0.116 nan 8.270 nan 0.000 0.430 21 R N 0.860 121.359 120.500 -0.002 0.000 2.096 21 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 21 R C 1.611 177.910 176.300 -0.001 0.000 1.127 21 R CA 1.432 57.531 56.100 -0.001 0.000 0.968 21 R CB -0.318 29.982 30.300 -0.000 0.000 0.861 21 R HN 0.273 nan 8.270 nan 0.000 0.440 22 D N -0.207 120.192 120.400 -0.001 0.000 2.144 22 D HA -0.102 4.537 4.640 -0.001 0.000 0.199 22 D C 1.663 177.962 176.300 -0.001 0.000 0.984 22 D CA 1.570 55.569 54.000 -0.001 0.000 0.834 22 D CB -0.231 40.568 40.800 -0.001 0.000 0.955 22 D HN 0.265 nan 8.370 nan 0.000 0.465 23 A N 0.644 123.463 122.820 -0.002 0.000 1.902 23 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 23 A C 2.395 179.978 177.584 -0.001 0.000 1.181 23 A CA 0.800 52.836 52.037 -0.002 0.000 0.623 23 A CB -0.708 18.290 19.000 -0.003 0.000 0.818 23 A HN 0.198 nan 8.150 nan 0.000 0.443 24 L N -0.769 120.454 121.223 -0.001 0.000 2.046 24 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 24 L C 2.486 179.355 176.870 -0.001 0.000 1.077 24 L CA 1.302 56.142 54.840 -0.001 0.000 0.747 24 L CB -0.498 41.560 42.059 -0.001 0.000 0.896 24 L HN 0.372 nan 8.230 nan 0.000 0.432 25 I N -0.309 120.260 120.570 -0.001 0.000 2.252 25 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 25 I C 2.132 178.249 176.117 -0.000 0.000 1.102 25 I CA 1.140 62.440 61.300 -0.000 0.000 1.385 25 I CB -0.355 37.645 38.000 -0.000 0.000 1.064 25 I HN 0.243 nan 8.210 nan 0.000 0.414 26 D N 0.478 120.878 120.400 -0.001 0.000 2.123 26 D HA -0.241 4.399 4.640 -0.001 0.000 0.196 26 D C 2.034 178.334 176.300 -0.000 0.000 0.992 26 D CA 1.310 55.309 54.000 -0.001 0.000 0.833 26 D CB -0.212 40.587 40.800 -0.001 0.000 0.954 26 D HN 0.275 nan 8.370 nan 0.000 0.455 27 E N 0.635 120.834 120.200 -0.001 0.000 2.047 27 E HA -0.085 4.265 4.350 -0.001 0.000 0.191 27 E C 2.236 178.836 176.600 -0.000 0.000 0.987 27 E CA 0.723 57.122 56.400 -0.001 0.000 0.799 27 E CB -0.430 29.270 29.700 -0.001 0.000 0.752 27 E HN 0.260 nan 8.360 nan 0.000 0.449 28 L N 0.313 121.535 121.223 -0.000 0.000 2.093 28 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 28 L C 2.417 179.287 176.870 0.000 0.000 1.085 28 L CA 1.479 56.319 54.840 -0.000 0.000 0.755 28 L CB -0.388 41.671 42.059 -0.000 0.000 0.904 28 L HN 0.179 nan 8.230 nan 0.000 0.435 29 E N -0.073 120.127 120.200 0.000 0.000 2.152 29 E HA -0.222 4.127 4.350 -0.001 0.000 0.192 29 E C 2.077 178.678 176.600 0.000 0.000 0.983 29 E CA 0.804 57.204 56.400 0.000 0.000 0.818 29 E CB -0.072 29.628 29.700 0.000 0.000 0.758 29 E HN 0.258 nan 8.360 nan 0.000 0.467 30 L N 1.608 122.832 121.223 0.000 0.000 2.056 30 L HA -0.154 4.186 4.340 -0.001 0.000 0.207 30 L C 1.794 178.665 176.870 0.001 0.000 1.078 30 L CA 1.843 56.683 54.840 0.000 0.000 0.749 30 L CB -0.172 41.887 42.059 0.000 0.000 0.901 30 L HN -0.007 nan 8.230 nan 0.000 0.433 31 E N -0.655 119.545 120.200 0.000 0.000 2.150 31 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 31 E C 2.265 178.866 176.600 0.001 0.000 0.985 31 E CA 1.157 57.558 56.400 0.000 0.000 0.814 31 E CB -0.168 29.532 29.700 0.000 0.000 0.752 31 E HN 0.514 nan 8.360 nan 0.000 0.466 32 L N 1.010 122.233 121.223 0.001 0.000 2.056 32 L HA -0.193 4.146 4.340 -0.001 0.000 0.207 32 L C 1.931 178.802 176.870 0.001 0.000 1.078 32 L CA 0.881 55.722 54.840 0.001 0.000 0.749 32 L CB -0.212 41.847 42.059 0.001 0.000 0.901 32 L HN 0.066 nan 8.230 nan 0.000 0.433 33 D N -0.206 120.195 120.400 0.001 0.000 2.123 33 D HA -0.222 4.418 4.640 -0.001 0.000 0.196 33 D C 2.277 178.578 176.300 0.002 0.000 0.992 33 D CA 1.255 55.256 54.000 0.001 0.000 0.833 33 D CB -0.085 40.716 40.800 0.001 0.000 0.954 33 D HN 0.406 nan 8.370 nan 0.000 0.455 34 Q N -0.103 119.698 119.800 0.002 0.000 2.172 34 Q HA -0.053 4.287 4.340 -0.001 0.000 0.200 34 Q C 2.027 178.028 176.000 0.002 0.000 0.964 34 Q CA 0.635 56.439 55.803 0.002 0.000 0.855 34 Q CB 0.214 28.953 28.738 0.002 0.000 0.918 34 Q HN 0.146 nan 8.270 nan 0.000 0.444 35 K N 0.886 121.287 120.400 0.002 0.000 2.057 35 K HA -0.136 4.183 4.320 -0.001 0.000 0.207 35 K C 1.485 178.086 176.600 0.002 0.000 1.049 35 K CA 1.099 57.387 56.287 0.001 0.000 0.931 35 K CB -0.177 32.323 32.500 0.001 0.000 0.714 35 K HN 0.219 nan 8.250 nan 0.000 0.440 36 D N 1.103 121.504 120.400 0.002 0.000 2.178 36 D HA -0.122 4.517 4.640 -0.001 0.000 0.201 36 D C 1.786 178.088 176.300 0.004 0.000 0.980 36 D CA 0.947 54.949 54.000 0.003 0.000 0.842 36 D CB 0.060 40.862 40.800 0.002 0.000 0.948 36 D HN 0.364 nan 8.370 nan 0.000 0.472 37 E N 0.037 120.240 120.200 0.004 0.000 2.107 37 E HA -0.056 4.293 4.350 -0.001 0.000 0.191 37 E C 2.331 178.935 176.600 0.006 0.000 0.982 37 E CA 0.252 56.654 56.400 0.005 0.000 0.809 37 E CB 0.073 29.776 29.700 0.004 0.000 0.756 37 E HN 0.262 nan 8.360 nan 0.000 0.459 38 L N 0.635 121.861 121.223 0.005 0.000 2.027 38 L HA -0.181 4.158 4.340 -0.001 0.000 0.206 38 L C 2.447 179.321 176.870 0.006 0.000 1.074 38 L CA 0.985 55.829 54.840 0.006 0.000 0.745 38 L CB -0.358 41.703 42.059 0.004 0.000 0.898 38 L HN 0.181 nan 8.230 nan 0.000 0.433 39 I N -0.716 119.857 120.570 0.005 0.000 2.264 39 I HA -0.242 3.928 4.170 -0.001 0.000 0.248 39 I C 1.761 177.883 176.117 0.007 0.000 1.111 39 I CA 0.503 61.805 61.300 0.005 0.000 1.382 39 I CB -0.144 37.858 38.000 0.003 0.000 1.060 39 I HN 0.309 nan 8.210 nan 0.000 0.418 43 Q N 1.044 120.857 119.800 0.021 0.000 2.061 43 Q HA -0.121 4.218 4.340 -0.001 0.000 0.204 43 Q C 1.476 177.496 176.000 0.034 0.000 0.984 43 Q CA 1.787 57.604 55.803 0.023 0.000 0.846 43 Q CB -0.280 28.467 28.738 0.016 0.000 0.902 43 Q HN 0.482 nan 8.270 nan 0.000 0.421 44 N N 1.020 119.739 118.700 0.032 0.000 2.104 44 N HA -0.157 4.583 4.740 -0.001 0.000 0.190 44 N C 1.653 177.197 175.510 0.056 0.000 1.024 44 N CA 1.043 54.114 53.050 0.035 0.000 0.853 44 N CB -0.198 38.304 38.487 0.026 0.000 1.008 44 N HN 0.377 nan 8.380 nan 0.000 0.424 45 E N 0.443 120.688 120.200 0.075 0.000 2.072 45 E HA -0.071 4.279 4.350 -0.001 0.000 0.191 45 E C 2.111 178.841 176.600 0.217 0.000 0.985 45 E CA 0.430 56.913 56.400 0.139 0.000 0.801 45 E CB -0.128 29.660 29.700 0.146 0.000 0.750 45 E HN 0.291 nan 8.360 nan 0.000 0.452 46 L N 1.301 122.603 121.223 0.133 0.000 2.012 46 L HA -0.243 4.096 4.340 -0.001 0.000 0.210 46 L C 2.045 178.993 176.870 0.130 0.000 1.073 46 L CA 1.184 56.095 54.840 0.118 0.000 0.748 46 L CB -0.304 41.781 42.059 0.043 0.000 0.891 46 L HN 0.068 nan 8.230 nan 0.000 0.431 47 D N -0.226 120.225 120.400 0.085 0.000 2.218 47 D HA -0.161 4.478 4.640 -0.001 0.000 0.204 47 D C 2.162 178.497 176.300 0.058 0.000 0.976 47 D CA 1.016 55.052 54.000 0.060 0.000 0.853 47 D CB 0.015 40.837 40.800 0.037 0.000 0.939 47 D HN 0.322 nan 8.370 nan 0.000 0.481 48 K N -0.373 120.066 120.400 0.066 0.000 2.001 48 K HA -0.127 4.193 4.320 -0.001 0.000 0.208 48 K C 2.212 178.800 176.600 -0.019 0.000 1.048 48 K CA 0.857 57.142 56.287 -0.002 0.000 0.932 48 K CB -0.272 32.198 32.500 -0.049 0.000 0.715 48 K HN 0.195 nan 8.250 nan 0.000 0.437 49 Y N 1.094 121.394 120.300 -0.000 0.000 2.145 49 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 49 Y C 2.548 178.448 175.900 -0.000 0.000 1.145 49 Y CA 1.357 59.457 58.100 -0.000 0.000 1.148 49 Y CB -0.196 38.264 38.460 -0.000 0.000 0.981 49 Y HN 0.025 nan 8.280 nan 0.000 0.507 50 R N 0.361 120.958 120.500 0.163 0.000 2.170 50 R HA -0.189 4.151 4.340 -0.001 0.000 0.242 50 R C 2.279 178.611 176.300 0.053 0.000 1.145 50 R CA 1.562 57.715 56.100 0.088 0.000 0.984 50 R CB -0.271 30.067 30.300 0.064 0.000 0.869 50 R HN 0.458 nan 8.270 nan 0.000 0.455 51 S N -0.606 115.116 115.700 0.037 0.000 2.406 51 S HA 0.019 4.488 4.470 -0.001 0.000 0.224 51 S C 0.841 175.443 174.600 0.004 0.000 1.030 51 S CA 0.183 58.390 58.200 0.012 0.000 0.958 51 S CB -0.163 63.035 63.200 -0.003 0.000 0.811 51 S HN 0.032 nan 8.310 nan 0.000 0.489 52 V N 3.727 123.640 119.914 -0.002 0.000 2.611 52 V HA 0.079 4.199 4.120 -0.001 0.000 0.296 52 V C 0.739 176.837 176.094 0.007 0.000 1.006 52 V CA 1.006 63.300 62.300 -0.009 0.000 1.194 52 V CB -1.948 29.868 31.823 -0.011 0.000 0.871 52 V HN 0.653 nan 8.190 nan 0.000 0.470 53 I N 0.000 120.570 120.570 -0.000 0.000 0.000 53 I HA 0.000 4.169 4.170 -0.001 0.000 0.000 53 I CA 0.000 61.302 61.300 0.003 0.000 0.000 53 I CB 0.000 38.005 38.000 0.009 0.000 0.000 53 I HN 0.000 nan 8.210 nan 0.000 0.000