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_F 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 0.000 176.238 176.300 -0.103 0.000 2.045 1 D CA 0.000 53.951 54.000 -0.082 0.000 0.868 1 D CB 0.000 40.823 40.800 0.038 0.000 0.688 2 Y N 1.262 121.567 120.300 0.009 0.000 2.421 2 Y HA 0.253 4.803 4.550 -0.000 0.000 0.292 2 Y C 1.706 177.615 175.900 0.014 0.000 1.136 2 Y CA 0.727 58.833 58.100 0.010 0.000 1.255 2 Y CB -0.642 37.822 38.460 0.007 0.000 0.991 2 Y HN 0.082 nan 8.280 nan 0.000 0.552 3 L N 0.220 121.076 121.223 -0.611 0.000 2.131 3 L HA -0.036 4.304 4.340 -0.001 0.000 0.206 3 L C 2.927 179.721 176.870 -0.127 0.000 1.087 3 L CA 1.173 55.828 54.840 -0.309 0.000 0.767 3 L CB -0.472 41.360 42.059 -0.379 0.000 0.917 3 L HN 0.142 nan 8.230 nan 0.000 0.441 4 R N 0.239 120.660 120.500 -0.132 0.000 2.091 4 R HA -0.181 4.158 4.340 -0.001 0.000 0.238 4 R C 2.204 178.494 176.300 -0.018 0.000 1.136 4 R CA 1.398 57.464 56.100 -0.058 0.000 0.959 4 R CB -0.001 30.267 30.300 -0.054 0.000 0.856 4 R HN 0.274 nan 8.270 nan 0.000 0.437 5 E N 0.684 120.882 120.200 -0.004 0.000 2.118 5 E HA -0.201 4.149 4.350 -0.001 0.000 0.195 5 E C 2.099 178.722 176.600 0.039 0.000 0.992 5 E CA 1.098 57.515 56.400 0.029 0.000 0.804 5 E CB -0.195 29.539 29.700 0.057 0.000 0.741 5 E HN 0.421 nan 8.360 nan 0.000 0.458 6 L N 0.267 121.517 121.223 0.045 0.000 2.046 6 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 6 L C 2.579 179.481 176.870 0.052 0.000 1.077 6 L CA 0.579 55.453 54.840 0.057 0.000 0.747 6 L CB -0.485 41.614 42.059 0.066 0.000 0.896 6 L HN 0.145 nan 8.230 nan 0.000 0.432 7 L N 0.672 121.917 121.223 0.037 0.000 2.012 7 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 7 L C 2.626 179.517 176.870 0.036 0.000 1.073 7 L CA 2.005 56.869 54.840 0.039 0.000 0.748 7 L CB -0.657 41.416 42.059 0.023 0.000 0.891 7 L HN 0.216 nan 8.230 nan 0.000 0.431 8 K N -0.688 119.728 120.400 0.027 0.000 2.063 8 K HA -0.191 4.129 4.320 -0.001 0.000 0.208 8 K C 2.117 178.735 176.600 0.030 0.000 1.048 8 K CA 1.911 58.212 56.287 0.024 0.000 0.928 8 K CB -0.375 32.136 32.500 0.017 0.000 0.713 8 K HN 0.442 nan 8.250 nan 0.000 0.442 9 L N 0.908 122.153 121.223 0.038 0.000 2.046 9 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 9 L C 2.565 179.470 176.870 0.059 0.000 1.077 9 L CA 1.296 56.162 54.840 0.043 0.000 0.747 9 L CB -0.471 41.618 42.059 0.050 0.000 0.896 9 L HN 0.365 nan 8.230 nan 0.000 0.432 10 E N 0.141 120.385 120.200 0.073 0.000 2.077 10 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 10 E C 2.328 178.971 176.600 0.073 0.000 0.989 10 E CA 1.056 57.513 56.400 0.095 0.000 0.800 10 E CB -0.215 29.550 29.700 0.108 0.000 0.746 10 E HN 0.496 nan 8.360 nan 0.000 0.452 11 L N 0.675 121.928 121.223 0.050 0.000 2.083 11 L HA -0.232 4.108 4.340 -0.001 0.000 0.209 11 L C 2.747 179.637 176.870 0.033 0.000 1.083 11 L CA 1.242 56.104 54.840 0.036 0.000 0.752 11 L CB -0.321 41.753 42.059 0.025 0.000 0.899 11 L HN 0.126 nan 8.230 nan 0.000 0.433 12 Q N 0.289 120.105 119.800 0.027 0.000 2.123 12 Q HA -0.090 4.250 4.340 -0.001 0.000 0.199 12 Q C 2.098 178.102 176.000 0.007 0.000 0.966 12 Q CA 1.714 57.524 55.803 0.010 0.000 0.845 12 Q CB -0.483 28.255 28.738 0.001 0.000 0.907 12 Q HN 0.347 nan 8.270 nan 0.000 0.439 13 G N 1.731 110.551 108.800 0.032 0.000 2.553 13 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.218 13 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.218 13 G C 1.436 176.421 174.900 0.143 0.000 1.195 13 G CA 1.239 46.382 45.100 0.071 0.000 0.779 13 G HN 0.408 nan 8.290 nan 0.000 0.577 14 I N 1.270 121.919 120.570 0.130 0.000 2.113 14 I HA -0.242 3.928 4.170 -0.001 0.000 0.242 14 I C 2.672 178.844 176.117 0.091 0.000 1.064 14 I CA 2.104 63.474 61.300 0.115 0.000 1.320 14 I CB -0.815 37.218 38.000 0.055 0.000 1.028 14 I HN 0.319 nan 8.210 nan 0.000 0.406 15 K N 0.723 121.152 120.400 0.047 0.000 2.020 15 K HA -0.230 4.089 4.320 -0.001 0.000 0.212 15 K C 2.131 178.740 176.600 0.016 0.000 1.050 15 K CA 1.617 57.920 56.287 0.026 0.000 0.929 15 K CB -0.025 32.480 32.500 0.007 0.000 0.714 15 K HN 0.373 nan 8.250 nan 0.000 0.443 16 Q N -0.814 118.970 119.800 -0.027 0.000 2.119 16 Q HA -0.169 4.170 4.340 -0.001 0.000 0.201 16 Q C 2.104 178.063 176.000 -0.069 0.000 0.972 16 Q CA 1.464 57.213 55.803 -0.091 0.000 0.847 16 Q CB -0.210 28.407 28.738 -0.201 0.000 0.903 16 Q HN 0.521 nan 8.270 nan 0.000 0.433 17 Y N 0.982 121.281 120.300 -0.001 0.000 2.200 17 Y HA -0.143 4.407 4.550 -0.001 0.000 0.290 17 Y C 2.647 178.549 175.900 0.003 0.000 1.137 17 Y CA 0.937 59.036 58.100 -0.001 0.000 1.163 17 Y CB 0.113 38.568 38.460 -0.008 0.000 0.988 17 Y HN 0.046 nan 8.280 nan 0.000 0.518 18 R N 0.188 120.782 120.500 0.157 0.000 2.096 18 R HA -0.163 4.177 4.340 -0.001 0.000 0.235 18 R C 1.978 178.323 176.300 0.075 0.000 1.127 18 R CA 1.645 57.800 56.100 0.091 0.000 0.968 18 R CB -0.276 30.059 30.300 0.058 0.000 0.861 18 R HN 0.493 nan 8.270 nan 0.000 0.440 19 E N 0.514 120.750 120.200 0.060 0.000 2.077 19 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 19 E C 2.024 178.671 176.600 0.078 0.000 0.989 19 E CA 1.205 57.637 56.400 0.054 0.000 0.800 19 E CB -0.100 29.610 29.700 0.018 0.000 0.746 19 E HN 0.359 nan 8.360 nan 0.000 0.452 20 A N 1.164 124.027 122.820 0.073 0.000 1.969 20 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 20 A C 2.124 179.789 177.584 0.136 0.000 1.169 20 A CA 0.759 52.852 52.037 0.093 0.000 0.635 20 A CB -0.373 18.674 19.000 0.078 0.000 0.810 20 A HN 0.181 nan 8.150 nan 0.000 0.445 21 L N 0.386 121.682 121.223 0.122 0.000 2.046 21 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 21 L C 2.127 179.045 176.870 0.081 0.000 1.077 21 L CA 2.205 57.101 54.840 0.094 0.000 0.747 21 L CB -0.785 41.316 42.059 0.070 0.000 0.896 21 L HN 0.501 nan 8.230 nan 0.000 0.432 22 E N -1.998 118.255 120.200 0.087 0.000 2.150 22 E HA -0.255 4.095 4.350 -0.001 0.000 0.193 22 E C 1.942 178.595 176.600 0.088 0.000 0.985 22 E CA 1.327 57.770 56.400 0.072 0.000 0.814 22 E CB -0.170 29.575 29.700 0.074 0.000 0.752 22 E HN 0.587 nan 8.360 nan 0.000 0.466 23 Y N -0.008 120.299 120.300 0.012 0.000 2.201 23 Y HA -0.081 4.468 4.550 -0.001 0.000 0.292 23 Y C 2.088 177.994 175.900 0.010 0.000 1.119 23 Y CA 1.002 59.107 58.100 0.009 0.000 1.127 23 Y CB 0.218 38.682 38.460 0.007 0.000 1.019 23 Y HN -0.194 nan 8.280 nan 0.000 0.514 24 V N -0.153 119.870 119.914 0.182 0.000 3.621 24 V HA 0.081 4.200 4.120 -0.001 0.000 0.263 24 V C 0.606 176.729 176.094 0.048 0.000 1.272 24 V CA 0.932 63.300 62.300 0.113 0.000 1.080 24 V CB -0.148 31.785 31.823 0.183 0.000 0.816 24 V HN 0.549 nan 8.190 nan 0.000 0.451 25 K N -0.396 120.033 120.400 0.048 0.000 3.407 25 K HA -0.196 4.123 4.320 -0.001 0.000 0.312 25 K C 0.104 176.717 176.600 0.023 0.000 1.302 25 K CA 0.532 56.833 56.287 0.024 0.000 0.931 25 K CB -2.001 30.497 32.500 -0.003 0.000 1.257 25 K HN 0.385 nan 8.250 nan 0.000 0.454 26 L N 1.529 122.774 121.223 0.036 0.000 2.534 26 L HA -0.005 4.335 4.340 -0.001 0.000 0.271 26 L C -0.955 175.924 176.870 0.015 0.000 1.178 26 L CA -1.220 53.637 54.840 0.028 0.000 0.907 26 L CB 0.092 42.175 42.059 0.041 0.000 1.164 26 L HN -0.104 nan 8.230 nan 0.000 0.482 27 P HA -0.189 nan 4.420 nan 0.000 0.217 27 P C 1.673 178.960 177.300 -0.021 0.000 1.148 27 P CA 0.743 63.837 63.100 -0.010 0.000 0.828 27 P CB 0.278 31.971 31.700 -0.011 0.000 0.783 28 V N -0.630 119.276 119.914 -0.014 0.000 2.490 28 V HA -0.205 3.915 4.120 -0.001 0.000 0.250 28 V C 2.012 178.071 176.094 -0.059 0.000 1.061 28 V CA 1.597 63.880 62.300 -0.028 0.000 1.064 28 V CB -0.981 30.837 31.823 -0.009 0.000 0.670 28 V HN 0.008 nan 8.190 nan 0.000 0.461 29 L N 0.111 121.313 121.223 -0.034 0.000 2.217 29 L HA -0.002 4.338 4.340 -0.001 0.000 0.211 29 L C 2.754 179.546 176.870 -0.130 0.000 1.107 29 L CA 1.277 56.076 54.840 -0.068 0.000 0.783 29 L CB -0.866 41.234 42.059 0.068 0.000 0.919 29 L HN 0.386 nan 8.230 nan 0.000 0.442 30 A N -0.225 122.550 122.820 -0.075 0.000 1.930 30 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 30 A C 2.445 179.958 177.584 -0.118 0.000 1.175 30 A CA 1.392 53.379 52.037 -0.083 0.000 0.627 30 A CB -0.305 18.665 19.000 -0.049 0.000 0.815 30 A HN 0.166 nan 8.150 nan 0.000 0.443 31 K N -0.262 120.070 120.400 -0.113 0.000 2.103 31 K HA 0.004 4.324 4.320 -0.001 0.000 0.204 31 K C 1.836 178.328 176.600 -0.180 0.000 1.052 31 K CA 1.050 57.264 56.287 -0.120 0.000 0.945 31 K CB -0.330 32.119 32.500 -0.085 0.000 0.722 31 K HN 0.577 nan 8.250 nan 0.000 0.443 32 I N 1.166 121.588 120.570 -0.247 0.000 2.226 32 I HA -0.319 3.850 4.170 -0.001 0.000 0.245 32 I C 2.281 178.155 176.117 -0.405 0.000 1.100 32 I CA 1.000 62.078 61.300 -0.370 0.000 1.374 32 I CB -0.230 37.409 38.000 -0.602 0.000 1.057 32 I HN 0.104 nan 8.210 nan 0.000 0.413 33 L N 0.346 121.345 121.223 -0.374 0.000 2.081 33 L HA -0.262 4.078 4.340 -0.001 0.000 0.212 33 L C 2.504 179.238 176.870 -0.226 0.000 1.080 33 L CA 1.581 56.263 54.840 -0.264 0.000 0.754 33 L CB -0.567 41.396 42.059 -0.160 0.000 0.893 33 L HN 0.297 nan 8.230 nan 0.000 0.433 34 E N -0.301 119.775 120.200 -0.208 0.000 2.110 34 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 34 E C 1.693 178.126 176.600 -0.279 0.000 0.988 34 E CA 1.192 57.474 56.400 -0.198 0.000 0.804 34 E CB -0.024 29.584 29.700 -0.154 0.000 0.745 34 E HN 0.495 nan 8.360 nan 0.000 0.458 35 D N 0.613 120.817 120.400 -0.327 0.000 2.117 35 D HA -0.125 4.514 4.640 -0.001 0.000 0.198 35 D C 1.839 177.646 176.300 -0.820 0.000 0.982 35 D CA 0.774 54.479 54.000 -0.492 0.000 0.828 35 D CB -0.077 40.473 40.800 -0.416 0.000 0.967 35 D HN 0.102 nan 8.370 nan 0.000 0.464 36 E N 1.053 120.903 120.200 -0.583 0.000 2.110 36 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 36 E C 1.987 178.414 176.600 -0.288 0.000 0.988 36 E CA 0.642 56.787 56.400 -0.425 0.000 0.804 36 E CB -0.280 29.326 29.700 -0.156 0.000 0.745 36 E HN 0.515 nan 8.360 nan 0.000 0.458 37 E N 0.926 120.969 120.200 -0.261 0.000 2.110 37 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 37 E C 2.105 178.541 176.600 -0.273 0.000 0.988 37 E CA 1.105 57.384 56.400 -0.202 0.000 0.804 37 E CB -0.075 29.526 29.700 -0.165 0.000 0.745 37 E HN 0.132 nan 8.360 nan 0.000 0.458 38 K N 0.606 120.755 120.400 -0.419 0.000 2.057 38 K HA -0.188 4.132 4.320 -0.001 0.000 0.206 38 K C 1.842 178.053 176.600 -0.649 0.000 1.050 38 K CA 1.499 57.404 56.287 -0.637 0.000 0.935 38 K CB -0.143 31.907 32.500 -0.751 0.000 0.715 38 K HN 0.330 nan 8.250 nan 0.000 0.439 39 H N 0.185 119.003 119.070 -0.420 0.000 2.352 39 H HA -0.129 4.426 4.556 -0.000 0.000 0.299 39 H C 2.240 177.547 175.328 -0.035 0.000 1.097 39 H CA 1.485 57.453 56.048 -0.132 0.000 1.311 39 H CB -0.071 29.689 29.762 -0.003 0.000 1.377 39 H HN 0.181 nan 8.280 nan 0.000 0.504 40 I N 0.651 121.248 120.570 0.044 0.000 2.286 40 I HA -0.229 3.941 4.170 -0.001 0.000 0.248 40 I C 2.648 178.779 176.117 0.024 0.000 1.115 40 I CA 1.234 62.556 61.300 0.037 0.000 1.392 40 I CB -0.135 37.867 38.000 0.003 0.000 1.065 40 I HN 0.365 nan 8.210 nan 0.000 0.418 41 E N 0.485 120.653 120.200 -0.054 0.000 2.106 41 E HA -0.227 4.122 4.350 -0.001 0.000 0.192 41 E C 2.121 178.796 176.600 0.125 0.000 0.984 41 E CA 1.173 57.559 56.400 -0.022 0.000 0.806 41 E CB -0.039 29.590 29.700 -0.118 0.000 0.750 41 E HN 0.388 nan 8.360 nan 0.000 0.458 42 W N 0.917 122.245 121.300 0.046 0.000 2.358 42 W HA -0.088 4.572 4.660 0.000 0.000 0.303 42 W C 2.141 178.673 176.519 0.022 0.000 1.208 42 W CA 0.555 57.922 57.345 0.036 0.000 1.274 42 W CB -0.988 28.501 29.460 0.049 0.000 1.138 42 W HN 0.190 nan 8.180 nan 0.000 0.515 43 L N 0.059 121.432 121.223 0.250 0.000 2.046 43 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 43 L C 2.289 179.212 176.870 0.088 0.000 1.077 43 L CA 1.500 56.421 54.840 0.136 0.000 0.747 43 L CB -0.891 41.232 42.059 0.106 0.000 0.896 43 L HN -0.006 nan 8.230 nan 0.000 0.432 44 E N -0.569 119.681 120.200 0.084 0.000 2.118 44 E HA -0.205 4.145 4.350 -0.001 0.000 0.195 44 E C 2.057 178.692 176.600 0.057 0.000 0.992 44 E CA 1.775 58.208 56.400 0.056 0.000 0.804 44 E CB -0.165 29.562 29.700 0.044 0.000 0.741 44 E HN 0.483 nan 8.360 nan 0.000 0.458 45 T N 1.148 115.755 114.554 0.089 0.000 2.812 45 T HA -0.058 4.291 4.350 -0.001 0.000 0.264 45 T C 1.983 176.711 174.700 0.048 0.000 1.042 45 T CA 0.666 62.812 62.100 0.076 0.000 1.140 45 T CB -0.120 68.817 68.868 0.115 0.000 0.870 45 T HN 0.098 nan 8.240 nan 0.000 0.445 46 I N 0.824 121.425 120.570 0.050 0.000 2.264 46 I HA -0.112 4.058 4.170 -0.001 0.000 0.248 46 I C 1.826 177.942 176.117 -0.002 0.000 1.111 46 I CA 1.279 62.590 61.300 0.017 0.000 1.382 46 I CB -0.269 37.741 38.000 0.017 0.000 1.060 46 I HN 0.184 nan 8.210 nan 0.000 0.418 47 L N 0.270 121.494 121.223 0.002 0.000 2.599 47 L HA 0.221 4.560 4.340 -0.001 0.000 0.230 47 L C 1.016 177.882 176.870 -0.006 0.000 1.141 47 L CA 0.062 54.893 54.840 -0.015 0.000 0.877 47 L CB -0.741 41.309 42.059 -0.015 0.000 1.009 47 L HN 0.466 nan 8.230 nan 0.000 0.447 48 G N 0.000 108.803 108.800 0.004 0.000 5.446 48 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 48 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 48 G CA 0.000 45.103 45.100 0.005 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925