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_D 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 0.000 176.215 176.300 -0.141 0.000 2.045 1 D CA 0.000 53.899 54.000 -0.168 0.000 0.868 1 D CB 0.000 40.783 40.800 -0.029 0.000 0.688 2 Y N 1.373 121.678 120.300 0.010 0.000 2.293 2 Y HA 0.180 4.730 4.550 0.000 0.000 0.291 2 Y C 2.107 178.015 175.900 0.014 0.000 1.137 2 Y CA 0.717 58.824 58.100 0.010 0.000 1.202 2 Y CB -0.895 37.569 38.460 0.008 0.000 0.990 2 Y HN -0.070 nan 8.280 nan 0.000 0.537 3 L N 0.286 121.284 121.223 -0.376 0.000 2.156 3 L HA -0.075 4.265 4.340 0.000 0.000 0.208 3 L C 2.627 179.451 176.870 -0.076 0.000 1.095 3 L CA 1.194 55.941 54.840 -0.155 0.000 0.770 3 L CB -0.422 41.483 42.059 -0.257 0.000 0.914 3 L HN 0.120 nan 8.230 nan 0.000 0.439 4 R N -0.386 120.051 120.500 -0.104 0.000 2.115 4 R HA -0.181 4.160 4.340 0.000 0.000 0.230 4 R C 2.170 178.464 176.300 -0.009 0.000 1.111 4 R CA 1.115 57.188 56.100 -0.046 0.000 0.976 4 R CB -0.123 30.145 30.300 -0.053 0.000 0.870 4 R HN 0.198 nan 8.270 nan 0.000 0.445 5 E N 1.050 121.253 120.200 0.004 0.000 2.072 5 E HA -0.075 4.275 4.350 0.000 0.000 0.190 5 E C 1.783 178.407 176.600 0.040 0.000 0.982 5 E CA 0.948 57.365 56.400 0.029 0.000 0.803 5 E CB -0.108 29.622 29.700 0.049 0.000 0.755 5 E HN 0.196 nan 8.360 nan 0.000 0.453 6 L N 0.027 121.281 121.223 0.052 0.000 2.042 6 L HA -0.174 4.166 4.340 0.000 0.000 0.210 6 L C 2.437 179.341 176.870 0.056 0.000 1.076 6 L CA 1.040 55.917 54.840 0.063 0.000 0.749 6 L CB -0.514 41.592 42.059 0.080 0.000 0.893 6 L HN 0.270 nan 8.230 nan 0.000 0.432 7 L N 0.070 121.319 121.223 0.043 0.000 2.046 7 L HA -0.225 4.115 4.340 0.000 0.000 0.208 7 L C 2.543 179.435 176.870 0.036 0.000 1.077 7 L CA 1.784 56.650 54.840 0.043 0.000 0.747 7 L CB -0.674 41.402 42.059 0.029 0.000 0.896 7 L HN 0.135 nan 8.230 nan 0.000 0.432 8 K N -0.436 119.980 120.400 0.027 0.000 2.044 8 K HA -0.213 4.108 4.320 0.000 0.000 0.210 8 K C 2.119 178.735 176.600 0.027 0.000 1.049 8 K CA 2.173 58.472 56.287 0.021 0.000 0.927 8 K CB -0.327 32.182 32.500 0.016 0.000 0.713 8 K HN 0.440 nan 8.250 nan 0.000 0.443 9 L N 0.941 122.185 121.223 0.035 0.000 2.046 9 L HA -0.170 4.170 4.340 0.000 0.000 0.208 9 L C 2.549 179.449 176.870 0.051 0.000 1.077 9 L CA 1.139 56.002 54.840 0.039 0.000 0.747 9 L CB -0.378 41.708 42.059 0.045 0.000 0.896 9 L HN 0.223 nan 8.230 nan 0.000 0.432 10 E N 0.201 120.441 120.200 0.067 0.000 2.110 10 E HA -0.200 4.150 4.350 0.000 0.000 0.193 10 E C 2.324 178.965 176.600 0.067 0.000 0.988 10 E CA 1.221 57.674 56.400 0.088 0.000 0.804 10 E CB -0.180 29.581 29.700 0.102 0.000 0.745 10 E HN 0.515 nan 8.360 nan 0.000 0.458 11 L N 0.702 121.952 121.223 0.045 0.000 2.072 11 L HA -0.180 4.161 4.340 0.000 0.000 0.205 11 L C 2.631 179.514 176.870 0.022 0.000 1.079 11 L CA 0.977 55.836 54.840 0.031 0.000 0.752 11 L CB -0.398 41.673 42.059 0.021 0.000 0.906 11 L HN 0.070 nan 8.230 nan 0.000 0.436 12 Q N 0.021 119.829 119.800 0.014 0.000 2.096 12 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 12 Q C 2.341 178.328 176.000 -0.021 0.000 0.982 12 Q CA 1.540 57.339 55.803 -0.006 0.000 0.850 12 Q CB -0.553 28.178 28.738 -0.011 0.000 0.901 12 Q HN 0.620 nan 8.270 nan 0.000 0.422 13 G N 1.372 110.172 108.800 -0.000 0.000 2.476 13 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 13 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 13 G C 1.420 176.345 174.900 0.041 0.000 1.164 13 G CA 0.644 45.739 45.100 -0.007 0.000 0.768 13 G HN 0.243 nan 8.290 nan 0.000 0.560 14 I N 0.403 121.035 120.570 0.105 0.000 2.439 14 I HA -0.080 4.090 4.170 0.000 0.000 0.251 14 I C 2.726 178.893 176.117 0.083 0.000 1.139 14 I CA 1.238 62.623 61.300 0.142 0.000 1.438 14 I CB -0.202 37.846 38.000 0.079 0.000 1.085 14 I HN 0.247 nan 8.210 nan 0.000 0.427 15 K N 0.488 120.905 120.400 0.027 0.000 2.057 15 K HA -0.225 4.096 4.320 0.000 0.000 0.207 15 K C 2.130 178.722 176.600 -0.013 0.000 1.049 15 K CA 1.294 57.585 56.287 0.007 0.000 0.931 15 K CB 0.123 32.619 32.500 -0.008 0.000 0.714 15 K HN 0.196 nan 8.250 nan 0.000 0.440 16 Q N -0.292 119.466 119.800 -0.070 0.000 2.079 16 Q HA -0.169 4.172 4.340 0.000 0.000 0.200 16 Q C 2.066 178.001 176.000 -0.109 0.000 0.974 16 Q CA 1.645 57.369 55.803 -0.132 0.000 0.840 16 Q CB -0.579 28.017 28.738 -0.237 0.000 0.898 16 Q HN 0.521 nan 8.270 nan 0.000 0.430 17 Y N 0.817 121.111 120.300 -0.010 0.000 2.181 17 Y HA -0.169 4.381 4.550 0.000 0.000 0.288 17 Y C 2.628 178.525 175.900 -0.006 0.000 1.146 17 Y CA 1.037 59.131 58.100 -0.010 0.000 1.164 17 Y CB -0.012 38.437 38.460 -0.018 0.000 0.982 17 Y HN 0.092 nan 8.280 nan 0.000 0.515 18 R N 0.249 120.835 120.500 0.144 0.000 2.081 18 R HA -0.183 4.157 4.340 0.000 0.000 0.235 18 R C 2.019 178.358 176.300 0.064 0.000 1.131 18 R CA 1.819 57.969 56.100 0.082 0.000 0.960 18 R CB -0.299 30.032 30.300 0.051 0.000 0.856 18 R HN 0.492 nan 8.270 nan 0.000 0.436 19 E N 0.375 120.601 120.200 0.043 0.000 2.051 19 E HA -0.180 4.171 4.350 0.000 0.000 0.192 19 E C 2.057 178.695 176.600 0.063 0.000 0.991 19 E CA 1.238 57.660 56.400 0.037 0.000 0.799 19 E CB -0.127 29.571 29.700 -0.003 0.000 0.748 19 E HN 0.356 nan 8.360 nan 0.000 0.449 20 A N 1.510 124.364 122.820 0.056 0.000 1.877 20 A HA -0.158 4.162 4.320 0.000 0.000 0.216 20 A C 2.192 179.853 177.584 0.129 0.000 1.186 20 A CA 0.908 52.993 52.037 0.080 0.000 0.620 20 A CB -0.655 18.389 19.000 0.073 0.000 0.822 20 A HN 0.220 nan 8.150 nan 0.000 0.443 21 L N -0.589 120.704 121.223 0.116 0.000 2.083 21 L HA -0.203 4.137 4.340 0.000 0.000 0.209 21 L C 2.503 179.423 176.870 0.082 0.000 1.083 21 L CA 2.235 57.130 54.840 0.092 0.000 0.752 21 L CB -0.516 41.586 42.059 0.072 0.000 0.899 21 L HN 0.606 nan 8.230 nan 0.000 0.433 22 E N -1.299 118.955 120.200 0.089 0.000 2.110 22 E HA -0.287 4.064 4.350 0.000 0.000 0.193 22 E C 1.938 178.595 176.600 0.096 0.000 0.988 22 E CA 1.455 57.902 56.400 0.078 0.000 0.804 22 E CB -0.065 29.684 29.700 0.082 0.000 0.745 22 E HN 0.509 nan 8.360 nan 0.000 0.458 23 Y N -0.162 120.144 120.300 0.010 0.000 2.262 23 Y HA 0.033 4.582 4.550 -0.000 0.000 0.295 23 Y C 0.463 176.368 175.900 0.008 0.000 1.121 23 Y CA 0.456 58.560 58.100 0.007 0.000 1.144 23 Y CB 0.593 39.057 38.460 0.006 0.000 1.043 23 Y HN -0.209 nan 8.280 nan 0.000 0.528 24 V N -0.016 120.017 119.914 0.197 0.000 2.881 24 V HA 0.409 4.529 4.120 0.000 0.000 0.316 24 V C -0.476 175.653 176.094 0.059 0.000 1.070 24 V CA -1.170 61.197 62.300 0.112 0.000 0.976 24 V CB 1.897 33.813 31.823 0.156 0.000 1.038 24 V HN -0.102 nan 8.190 nan 0.000 0.446 25 K N 1.694 122.111 120.400 0.029 0.000 2.981 25 K HA 0.519 4.839 4.320 0.000 0.000 0.213 25 K C -0.702 175.909 176.600 0.019 0.000 1.154 25 K CA -0.009 56.289 56.287 0.018 0.000 1.111 25 K CB -0.146 32.352 32.500 -0.003 0.000 0.975 25 K HN 0.602 nan 8.250 nan 0.000 0.462 26 L N 1.301 122.543 121.223 0.032 0.000 2.385 26 L HA 0.185 4.525 4.340 0.000 0.000 0.281 26 L C -1.453 175.424 176.870 0.012 0.000 1.106 26 L CA -1.556 53.299 54.840 0.025 0.000 0.856 26 L CB 0.629 42.711 42.059 0.038 0.000 1.186 26 L HN 0.051 nan 8.230 nan 0.000 0.453 27 P HA -0.208 nan 4.420 nan 0.000 0.218 27 P C 1.682 178.970 177.300 -0.020 0.000 1.146 27 P CA 0.768 63.862 63.100 -0.011 0.000 0.813 27 P CB 0.300 31.994 31.700 -0.010 0.000 0.778 28 V N -0.756 119.151 119.914 -0.011 0.000 2.515 28 V HA -0.196 3.924 4.120 0.000 0.000 0.250 28 V C 1.985 178.051 176.094 -0.047 0.000 1.058 28 V CA 1.571 63.857 62.300 -0.022 0.000 1.064 28 V CB -0.922 30.900 31.823 -0.002 0.000 0.675 28 V HN 0.016 nan 8.190 nan 0.000 0.461 29 L N 0.115 121.327 121.223 -0.018 0.000 2.093 29 L HA -0.050 4.291 4.340 0.000 0.000 0.208 29 L C 2.784 179.589 176.870 -0.108 0.000 1.085 29 L CA 1.475 56.295 54.840 -0.033 0.000 0.755 29 L CB -0.862 41.246 42.059 0.081 0.000 0.904 29 L HN 0.427 nan 8.230 nan 0.000 0.435 30 A N -0.396 122.384 122.820 -0.067 0.000 1.930 30 A HA -0.177 4.143 4.320 0.000 0.000 0.217 30 A C 2.395 179.907 177.584 -0.120 0.000 1.175 30 A CA 1.289 53.278 52.037 -0.079 0.000 0.627 30 A CB -0.302 18.670 19.000 -0.047 0.000 0.815 30 A HN 0.114 nan 8.150 nan 0.000 0.443 31 K N 0.336 120.669 120.400 -0.112 0.000 2.026 31 K HA -0.061 4.259 4.320 0.000 0.000 0.208 31 K C 1.797 178.283 176.600 -0.189 0.000 1.048 31 K CA 1.549 57.764 56.287 -0.121 0.000 0.929 31 K CB -0.599 31.851 32.500 -0.084 0.000 0.713 31 K HN 0.564 nan 8.250 nan 0.000 0.439 32 I N 1.003 121.418 120.570 -0.259 0.000 2.163 32 I HA -0.320 3.850 4.170 0.000 0.000 0.243 32 I C 2.419 178.252 176.117 -0.473 0.000 1.085 32 I CA 0.815 61.876 61.300 -0.398 0.000 1.347 32 I CB -0.318 37.331 38.000 -0.585 0.000 1.044 32 I HN 0.109 nan 8.210 nan 0.000 0.408 33 L N 1.078 122.023 121.223 -0.464 0.000 2.042 33 L HA -0.260 4.080 4.340 0.000 0.000 0.210 33 L C 2.454 179.171 176.870 -0.255 0.000 1.076 33 L CA 2.041 56.684 54.840 -0.329 0.000 0.749 33 L CB -0.672 41.277 42.059 -0.183 0.000 0.893 33 L HN 0.266 nan 8.230 nan 0.000 0.432 34 E N -0.817 119.249 120.200 -0.223 0.000 2.085 34 E HA -0.267 4.083 4.350 0.000 0.000 0.194 34 E C 1.691 178.118 176.600 -0.289 0.000 0.994 34 E CA 1.595 57.872 56.400 -0.205 0.000 0.801 34 E CB -0.080 29.529 29.700 -0.152 0.000 0.743 34 E HN 0.589 nan 8.360 nan 0.000 0.453 35 D N 0.478 120.674 120.400 -0.339 0.000 2.097 35 D HA -0.163 4.477 4.640 0.000 0.000 0.195 35 D C 1.889 177.661 176.300 -0.881 0.000 0.989 35 D CA 0.974 54.663 54.000 -0.518 0.000 0.827 35 D CB -0.264 40.290 40.800 -0.410 0.000 0.966 35 D HN 0.201 nan 8.370 nan 0.000 0.456 36 E N 0.976 120.798 120.200 -0.630 0.000 2.130 36 E HA -0.194 4.156 4.350 0.000 0.000 0.196 36 E C 2.015 178.420 176.600 -0.325 0.000 0.998 36 E CA 0.835 56.973 56.400 -0.437 0.000 0.806 36 E CB -0.332 29.269 29.700 -0.166 0.000 0.738 36 E HN 0.535 nan 8.360 nan 0.000 0.459 37 E N 0.595 120.615 120.200 -0.299 0.000 2.106 37 E HA -0.114 4.236 4.350 0.000 0.000 0.192 37 E C 2.026 178.438 176.600 -0.314 0.000 0.984 37 E CA 0.793 57.057 56.400 -0.227 0.000 0.806 37 E CB 0.011 29.603 29.700 -0.179 0.000 0.750 37 E HN 0.219 nan 8.360 nan 0.000 0.458 38 K N 0.011 120.125 120.400 -0.478 0.000 2.057 38 K HA -0.133 4.187 4.320 0.000 0.000 0.206 38 K C 1.973 178.084 176.600 -0.816 0.000 1.050 38 K CA 1.250 57.084 56.287 -0.756 0.000 0.935 38 K CB -0.292 31.652 32.500 -0.927 0.000 0.715 38 K HN 0.390 nan 8.250 nan 0.000 0.439 39 H N 0.717 119.477 119.070 -0.517 0.000 2.352 39 H HA -0.087 4.469 4.556 0.000 0.000 0.299 39 H C 2.248 177.532 175.328 -0.074 0.000 1.097 39 H CA 1.075 57.007 56.048 -0.194 0.000 1.311 39 H CB -0.114 29.626 29.762 -0.038 0.000 1.377 39 H HN 0.078 nan 8.280 nan 0.000 0.504 40 I N 0.669 121.248 120.570 0.015 0.000 2.315 40 I HA -0.230 3.940 4.170 0.000 0.000 0.248 40 I C 2.664 178.790 176.117 0.016 0.000 1.117 40 I CA 1.308 62.623 61.300 0.025 0.000 1.404 40 I CB -0.133 37.864 38.000 -0.005 0.000 1.071 40 I HN 0.360 nan 8.210 nan 0.000 0.419 41 E N 0.552 120.711 120.200 -0.069 0.000 2.106 41 E HA -0.232 4.118 4.350 0.000 0.000 0.192 41 E C 2.099 178.777 176.600 0.131 0.000 0.984 41 E CA 1.253 57.638 56.400 -0.024 0.000 0.806 41 E CB -0.068 29.561 29.700 -0.119 0.000 0.750 41 E HN 0.389 nan 8.360 nan 0.000 0.458 42 W N 0.847 122.178 121.300 0.052 0.000 2.381 42 W HA -0.046 4.615 4.660 0.001 0.000 0.301 42 W C 2.135 178.673 176.519 0.031 0.000 1.205 42 W CA 0.472 57.842 57.345 0.043 0.000 1.285 42 W CB -0.970 28.523 29.460 0.056 0.000 1.133 42 W HN 0.185 nan 8.180 nan 0.000 0.521 43 L N 0.072 121.456 121.223 0.268 0.000 2.083 43 L HA -0.199 4.141 4.340 0.000 0.000 0.209 43 L C 2.288 179.218 176.870 0.099 0.000 1.083 43 L CA 1.429 56.359 54.840 0.151 0.000 0.752 43 L CB -0.799 41.331 42.059 0.119 0.000 0.899 43 L HN -0.003 nan 8.230 nan 0.000 0.433 44 E N -0.535 119.722 120.200 0.095 0.000 2.085 44 E HA -0.199 4.151 4.350 0.000 0.000 0.194 44 E C 2.094 178.734 176.600 0.067 0.000 0.994 44 E CA 1.800 58.239 56.400 0.064 0.000 0.801 44 E CB -0.103 29.627 29.700 0.050 0.000 0.743 44 E HN 0.457 nan 8.360 nan 0.000 0.453 45 T N 1.335 115.950 114.554 0.101 0.000 2.674 45 T HA -0.135 4.215 4.350 0.000 0.000 0.265 45 T C 1.977 176.711 174.700 0.057 0.000 1.039 45 T CA 1.001 63.152 62.100 0.086 0.000 1.150 45 T CB -0.230 68.711 68.868 0.122 0.000 0.864 45 T HN 0.119 nan 8.240 nan 0.000 0.427 46 I N 0.854 121.461 120.570 0.062 0.000 2.194 46 I HA -0.138 4.033 4.170 0.000 0.000 0.246 46 I C 1.762 177.885 176.117 0.010 0.000 1.093 46 I CA 1.314 62.633 61.300 0.030 0.000 1.355 46 I CB -0.394 37.627 38.000 0.035 0.000 1.046 46 I HN 0.199 nan 8.210 nan 0.000 0.413 47 L N 0.618 121.849 121.223 0.013 0.000 2.645 47 L HA 0.231 4.572 4.340 0.000 0.000 0.235 47 L C 1.081 177.952 176.870 0.001 0.000 1.150 47 L CA -0.062 54.775 54.840 -0.004 0.000 0.911 47 L CB -1.060 40.994 42.059 -0.008 0.000 1.077 47 L HN 0.453 nan 8.230 nan 0.000 0.438 48 G N 0.000 108.806 108.800 0.010 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 45.106 45.100 0.009 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925