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 1lt1_1_E DATA FIRST_RESID 1 DATA SEQUENCE DYLRELLKLE LQGIKQYREA 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 0.000 176.349 176.300 0.081 0.000 2.045 1 D CA 0.000 54.055 54.000 0.091 0.000 0.868 1 D CB 0.000 40.863 40.800 0.105 0.000 0.688 2 Y N 2.053 122.359 120.300 0.010 0.000 2.165 2 Y HA 0.076 4.626 4.550 0.000 0.000 0.286 2 Y C 2.303 178.212 175.900 0.014 0.000 1.155 2 Y CA 1.200 59.306 58.100 0.011 0.000 1.164 2 Y CB -0.741 37.724 38.460 0.009 0.000 0.978 2 Y HN 0.010 nan 8.280 nan 0.000 0.513 3 L N 0.219 120.827 121.223 -1.024 0.000 2.141 3 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 3 L C 2.831 179.546 176.870 -0.258 0.000 1.094 3 L CA 1.321 55.771 54.840 -0.651 0.000 0.763 3 L CB -0.448 41.226 42.059 -0.642 0.000 0.908 3 L HN 0.198 nan 8.230 nan 0.000 0.437 4 R N -0.522 119.869 120.500 -0.182 0.000 2.092 4 R HA -0.119 4.220 4.340 -0.000 0.000 0.231 4 R C 2.236 178.512 176.300 -0.041 0.000 1.119 4 R CA 0.750 56.803 56.100 -0.080 0.000 0.970 4 R CB -0.063 30.208 30.300 -0.048 0.000 0.864 4 R HN 0.237 nan 8.270 nan 0.000 0.440 5 E N 0.853 121.038 120.200 -0.025 0.000 2.085 5 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 5 E C 2.016 178.620 176.600 0.006 0.000 0.994 5 E CA 1.149 57.554 56.400 0.008 0.000 0.801 5 E CB -0.146 29.579 29.700 0.041 0.000 0.743 5 E HN 0.340 nan 8.360 nan 0.000 0.453 6 L N 0.046 121.262 121.223 -0.012 0.000 2.027 6 L HA -0.177 4.163 4.340 -0.000 0.000 0.206 6 L C 2.552 179.425 176.870 0.005 0.000 1.074 6 L CA 0.627 55.467 54.840 0.001 0.000 0.745 6 L CB -0.360 41.691 42.059 -0.014 0.000 0.898 6 L HN 0.151 nan 8.230 nan 0.000 0.433 7 L N 0.295 121.511 121.223 -0.011 0.000 2.083 7 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 7 L C 2.543 179.419 176.870 0.010 0.000 1.083 7 L CA 1.826 56.668 54.840 0.003 0.000 0.752 7 L CB -0.578 41.476 42.059 -0.007 0.000 0.899 7 L HN 0.180 nan 8.230 nan 0.000 0.433 8 K N -0.689 119.714 120.400 0.006 0.000 2.026 8 K HA -0.225 4.094 4.320 -0.000 0.000 0.208 8 K C 2.174 178.786 176.600 0.020 0.000 1.048 8 K CA 1.829 58.123 56.287 0.011 0.000 0.929 8 K CB -0.455 32.050 32.500 0.009 0.000 0.713 8 K HN 0.306 nan 8.250 nan 0.000 0.439 9 L N 2.070 123.308 121.223 0.025 0.000 2.051 9 L HA -0.205 4.134 4.340 -0.000 0.000 0.214 9 L C 2.068 178.966 176.870 0.048 0.000 1.076 9 L CA 1.894 56.755 54.840 0.035 0.000 0.758 9 L CB -0.380 41.703 42.059 0.040 0.000 0.890 9 L HN 0.292 nan 8.230 nan 0.000 0.433 10 E N -0.756 119.475 120.200 0.051 0.000 2.152 10 E HA -0.140 4.209 4.350 -0.000 0.000 0.192 10 E C 2.317 178.948 176.600 0.051 0.000 0.983 10 E CA 1.085 57.526 56.400 0.068 0.000 0.818 10 E CB -0.160 29.586 29.700 0.076 0.000 0.758 10 E HN 0.535 nan 8.360 nan 0.000 0.467 11 L N 0.727 121.970 121.223 0.033 0.000 2.056 11 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 11 L C 2.716 179.601 176.870 0.025 0.000 1.078 11 L CA 1.000 55.853 54.840 0.021 0.000 0.749 11 L CB -0.285 41.782 42.059 0.013 0.000 0.901 11 L HN 0.100 nan 8.230 nan 0.000 0.433 12 Q N 0.457 120.272 119.800 0.025 0.000 2.124 12 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 12 Q C 2.042 178.057 176.000 0.026 0.000 0.977 12 Q CA 1.984 57.798 55.803 0.019 0.000 0.850 12 Q CB -0.563 28.184 28.738 0.015 0.000 0.901 12 Q HN 0.383 nan 8.270 nan 0.000 0.429 13 G N 0.477 109.311 108.800 0.056 0.000 2.402 13 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.216 13 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.216 13 G C 1.519 176.522 174.900 0.171 0.000 1.162 13 G CA 0.673 45.832 45.100 0.098 0.000 0.777 13 G HN 0.441 nan 8.290 nan 0.000 0.539 14 I N 0.358 121.006 120.570 0.130 0.000 2.286 14 I HA -0.114 4.055 4.170 -0.000 0.000 0.248 14 I C 2.737 178.897 176.117 0.071 0.000 1.115 14 I CA 1.704 63.070 61.300 0.109 0.000 1.392 14 I CB -0.064 37.951 38.000 0.025 0.000 1.065 14 I HN 0.201 nan 8.210 nan 0.000 0.418 15 K N 0.334 120.754 120.400 0.032 0.000 2.032 15 K HA -0.276 4.043 4.320 -0.000 0.000 0.209 15 K C 2.094 178.682 176.600 -0.020 0.000 1.048 15 K CA 1.895 58.183 56.287 0.001 0.000 0.927 15 K CB -0.179 32.319 32.500 -0.003 0.000 0.712 15 K HN 0.414 nan 8.250 nan 0.000 0.441 16 Q N -0.857 118.923 119.800 -0.033 0.000 2.119 16 Q HA -0.165 4.174 4.340 -0.000 0.000 0.201 16 Q C 1.964 177.875 176.000 -0.149 0.000 0.972 16 Q CA 1.738 57.478 55.803 -0.103 0.000 0.847 16 Q CB -0.117 28.532 28.738 -0.148 0.000 0.903 16 Q HN 0.439 nan 8.270 nan 0.000 0.433 17 Y N 0.343 120.608 120.300 -0.059 0.000 2.224 17 Y HA -0.189 4.360 4.550 -0.001 0.000 0.289 17 Y C 2.393 178.230 175.900 -0.105 0.000 1.146 17 Y CA 1.126 59.183 58.100 -0.072 0.000 1.182 17 Y CB 0.102 38.523 38.460 -0.065 0.000 0.983 17 Y HN 0.014 nan 8.280 nan 0.000 0.524 18 R N 0.080 120.606 120.500 0.043 0.000 2.081 18 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 18 R C 2.025 178.241 176.300 -0.140 0.000 1.131 18 R CA 1.764 57.842 56.100 -0.037 0.000 0.960 18 R CB -0.252 30.026 30.300 -0.036 0.000 0.856 18 R HN 0.462 nan 8.270 nan 0.000 0.436 19 E N 0.336 120.416 120.200 -0.200 0.000 2.047 19 E HA -0.159 4.190 4.350 -0.000 0.000 0.191 19 E C 2.040 178.208 176.600 -0.720 0.000 0.987 19 E CA 1.140 57.281 56.400 -0.431 0.000 0.799 19 E CB -0.112 29.396 29.700 -0.319 0.000 0.752 19 E HN 0.350 nan 8.360 nan 0.000 0.449 20 A N 0.944 123.526 122.820 -0.397 0.000 1.940 20 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 20 A C 2.088 179.565 177.584 -0.178 0.000 1.176 20 A CA 1.140 53.023 52.037 -0.257 0.000 0.631 20 A CB -0.549 18.403 19.000 -0.080 0.000 0.814 20 A HN 0.170 nan 8.150 nan 0.000 0.446 21 L N -0.819 120.323 121.223 -0.136 0.000 2.552 21 L HA -0.069 4.271 4.340 -0.000 0.000 0.227 21 L C 2.209 179.022 176.870 -0.096 0.000 1.146 21 L CA 0.612 55.409 54.840 -0.071 0.000 0.858 21 L CB -0.232 41.806 42.059 -0.036 0.000 0.969 21 L HN 0.482 nan 8.230 nan 0.000 0.451 22 E N -0.805 119.275 120.200 -0.201 0.000 2.122 22 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 22 E C 1.866 178.453 176.600 -0.023 0.000 0.977 22 E CA 0.900 57.212 56.400 -0.146 0.000 0.820 22 E CB 0.004 29.578 29.700 -0.211 0.000 0.770 22 E HN 0.557 nan 8.360 nan 0.000 0.462 23 Y N -0.030 120.270 120.300 0.000 0.000 2.314 23 Y HA 0.037 4.586 4.550 -0.001 0.000 0.293 23 Y C 1.092 176.992 175.900 0.000 0.000 1.129 23 Y CA -0.193 57.906 58.100 -0.003 0.000 1.201 23 Y CB 0.648 39.104 38.460 -0.008 0.000 0.999 23 Y HN -0.095 nan 8.280 nan 0.000 0.541 24 V N 0.502 120.494 119.914 0.130 0.000 2.851 24 V HA 0.286 4.406 4.120 -0.000 0.000 0.307 24 V C -1.394 174.727 176.094 0.045 0.000 1.129 24 V CA -1.276 61.075 62.300 0.085 0.000 0.932 24 V CB 2.116 33.991 31.823 0.087 0.000 1.024 24 V HN -0.047 nan 8.190 nan 0.000 0.426 25 K N 5.060 125.480 120.400 0.034 0.000 2.285 25 K HA 0.610 4.930 4.320 -0.000 0.000 0.286 25 K C -1.240 175.373 176.600 0.021 0.000 1.072 25 K CA -0.412 55.888 56.287 0.021 0.000 0.913 25 K CB 1.144 33.653 32.500 0.016 0.000 1.067 25 K HN 0.446 nan 8.250 nan 0.000 0.479 26 L N 6.786 128.021 121.223 0.019 0.000 2.588 26 L HA 0.248 4.588 4.340 -0.000 0.000 0.256 26 L C -2.479 174.400 176.870 0.014 0.000 1.083 26 L CA -1.361 53.492 54.840 0.021 0.000 0.909 26 L CB 1.618 43.697 42.059 0.035 0.000 1.121 26 L HN 0.326 nan 8.230 nan 0.000 0.470 27 P HA -0.142 nan 4.420 nan 0.000 0.217 27 P C 1.702 178.995 177.300 -0.011 0.000 1.148 27 P CA 1.085 64.181 63.100 -0.006 0.000 0.828 27 P CB 0.368 32.063 31.700 -0.007 0.000 0.783 28 V N -0.500 119.412 119.914 -0.003 0.000 2.490 28 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 28 V C 2.053 178.135 176.094 -0.021 0.000 1.061 28 V CA 1.530 63.824 62.300 -0.011 0.000 1.064 28 V CB -0.999 30.826 31.823 0.003 0.000 0.670 28 V HN 0.025 nan 8.190 nan 0.000 0.461 29 L N 0.187 121.414 121.223 0.008 0.000 2.127 29 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 29 L C 2.728 179.559 176.870 -0.064 0.000 1.089 29 L CA 1.572 56.422 54.840 0.017 0.000 0.757 29 L CB -0.922 41.199 42.059 0.104 0.000 0.899 29 L HN 0.427 nan 8.230 nan 0.000 0.434 30 A N -0.130 122.659 122.820 -0.052 0.000 2.015 30 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 30 A C 2.327 179.842 177.584 -0.115 0.000 1.163 30 A CA 1.166 53.156 52.037 -0.078 0.000 0.646 30 A CB -0.217 18.752 19.000 -0.052 0.000 0.806 30 A HN 0.303 nan 8.150 nan 0.000 0.448 31 K N -0.331 120.005 120.400 -0.107 0.000 2.103 31 K HA 0.035 4.355 4.320 -0.000 0.000 0.204 31 K C 1.740 178.230 176.600 -0.184 0.000 1.052 31 K CA 1.174 57.390 56.287 -0.118 0.000 0.945 31 K CB -0.287 32.164 32.500 -0.081 0.000 0.722 31 K HN 0.548 nan 8.250 nan 0.000 0.443 32 I N 1.392 121.822 120.570 -0.234 0.000 2.252 32 I HA -0.258 3.911 4.170 -0.000 0.000 0.245 32 I C 2.456 178.282 176.117 -0.485 0.000 1.102 32 I CA 0.899 61.970 61.300 -0.383 0.000 1.385 32 I CB -0.253 37.432 38.000 -0.526 0.000 1.064 32 I HN 0.131 nan 8.210 nan 0.000 0.414 33 L N 0.941 121.910 121.223 -0.423 0.000 2.042 33 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 33 L C 2.658 179.352 176.870 -0.293 0.000 1.076 33 L CA 1.840 56.474 54.840 -0.344 0.000 0.749 33 L CB -0.339 41.604 42.059 -0.194 0.000 0.893 33 L HN 0.385 nan 8.230 nan 0.000 0.432 34 E N -0.096 119.952 120.200 -0.252 0.000 2.051 34 E HA -0.284 4.065 4.350 -0.000 0.000 0.192 34 E C 1.630 178.040 176.600 -0.317 0.000 0.991 34 E CA 1.774 58.036 56.400 -0.230 0.000 0.799 34 E CB -0.028 29.570 29.700 -0.169 0.000 0.748 34 E HN 0.433 nan 8.360 nan 0.000 0.449 35 D N 0.750 120.931 120.400 -0.366 0.000 2.116 35 D HA -0.198 4.442 4.640 -0.000 0.000 0.193 35 D C 1.917 177.693 176.300 -0.873 0.000 0.998 35 D CA 1.307 54.982 54.000 -0.543 0.000 0.836 35 D CB -0.266 40.258 40.800 -0.459 0.000 0.951 35 D HN 0.306 nan 8.370 nan 0.000 0.449 36 E N 0.818 120.607 120.200 -0.685 0.000 2.110 36 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 36 E C 2.073 178.447 176.600 -0.376 0.000 0.988 36 E CA 0.613 56.678 56.400 -0.558 0.000 0.804 36 E CB -0.301 29.206 29.700 -0.322 0.000 0.745 36 E HN 0.525 nan 8.360 nan 0.000 0.458 37 E N 1.005 121.010 120.200 -0.324 0.000 2.058 37 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 37 E C 2.134 178.554 176.600 -0.299 0.000 0.997 37 E CA 1.220 57.477 56.400 -0.238 0.000 0.801 37 E CB -0.100 29.485 29.700 -0.191 0.000 0.746 37 E HN 0.125 nan 8.360 nan 0.000 0.450 38 K N 0.528 120.660 120.400 -0.446 0.000 2.032 38 K HA -0.226 4.093 4.320 -0.000 0.000 0.209 38 K C 1.900 178.000 176.600 -0.833 0.000 1.048 38 K CA 1.734 57.587 56.287 -0.723 0.000 0.927 38 K CB -0.184 31.825 32.500 -0.818 0.000 0.712 38 K HN 0.338 nan 8.250 nan 0.000 0.441 39 H N -0.164 118.535 119.070 -0.617 0.000 2.352 39 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 39 H C 2.279 177.518 175.328 -0.148 0.000 1.097 39 H CA 1.409 57.264 56.048 -0.321 0.000 1.311 39 H CB -0.032 29.637 29.762 -0.155 0.000 1.377 39 H HN 0.188 nan 8.280 nan 0.000 0.504 40 I N 0.703 121.255 120.570 -0.031 0.000 2.202 40 I HA -0.224 3.945 4.170 -0.000 0.000 0.242 40 I C 2.643 178.767 176.117 0.012 0.000 1.091 40 I CA 1.080 62.378 61.300 -0.003 0.000 1.368 40 I CB -0.136 37.847 38.000 -0.029 0.000 1.058 40 I HN 0.314 nan 8.210 nan 0.000 0.410 41 E N 0.226 120.401 120.200 -0.042 0.000 2.033 41 E HA -0.267 4.083 4.350 -0.000 0.000 0.199 41 E C 2.148 178.868 176.600 0.200 0.000 1.011 41 E CA 1.874 58.293 56.400 0.032 0.000 0.815 41 E CB -0.146 29.534 29.700 -0.034 0.000 0.755 41 E HN 0.444 nan 8.360 nan 0.000 0.451 42 W N 0.703 122.019 121.300 0.027 0.000 2.338 42 W HA -0.153 4.507 4.660 -0.001 0.000 0.304 42 W C 2.238 178.756 176.519 -0.001 0.000 1.212 42 W CA 0.619 57.973 57.345 0.016 0.000 1.264 42 W CB -1.081 28.394 29.460 0.026 0.000 1.142 42 W HN 0.181 nan 8.180 nan 0.000 0.512 43 L N -0.295 121.067 121.223 0.231 0.000 2.141 43 L HA -0.157 4.182 4.340 -0.000 0.000 0.209 43 L C 2.304 179.213 176.870 0.064 0.000 1.094 43 L CA 1.257 56.161 54.840 0.106 0.000 0.763 43 L CB -0.685 41.414 42.059 0.065 0.000 0.908 43 L HN -0.003 nan 8.230 nan 0.000 0.437 44 E N -0.452 119.793 120.200 0.074 0.000 2.051 44 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 44 E C 2.069 178.698 176.600 0.048 0.000 0.991 44 E CA 1.785 58.214 56.400 0.047 0.000 0.799 44 E CB -0.098 29.628 29.700 0.044 0.000 0.748 44 E HN 0.424 nan 8.360 nan 0.000 0.449 45 T N 1.566 116.166 114.554 0.078 0.000 2.635 45 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 45 T C 1.971 176.688 174.700 0.029 0.000 1.040 45 T CA 1.237 63.372 62.100 0.058 0.000 1.156 45 T CB -0.299 68.617 68.868 0.079 0.000 0.863 45 T HN 0.123 nan 8.240 nan 0.000 0.430 46 I N 0.290 120.877 120.570 0.028 0.000 2.264 46 I HA -0.088 4.082 4.170 -0.000 0.000 0.248 46 I C 1.334 177.445 176.117 -0.010 0.000 1.111 46 I CA 0.797 62.097 61.300 0.000 0.000 1.382 46 I CB -0.346 37.648 38.000 -0.009 0.000 1.060 46 I HN 0.157 nan 8.210 nan 0.000 0.418 47 L N -0.471 120.747 121.223 -0.008 0.000 2.682 47 L HA 0.293 4.633 4.340 -0.000 0.000 0.209 47 L C 1.309 178.177 176.870 -0.004 0.000 1.195 47 L CA -0.339 54.491 54.840 -0.017 0.000 0.869 47 L CB -0.315 41.729 42.059 -0.024 0.000 1.599 47 L HN 0.082 nan 8.230 nan 0.000 0.518 48 G N 0.000 108.797 108.800 -0.004 0.000 5.446 48 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 48 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 48 G CA 0.000 45.100 45.100 0.001 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925