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_C 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 0.000 176.320 176.300 0.033 0.000 2.045 1 D CA 0.000 54.020 54.000 0.034 0.000 0.868 1 D CB 0.000 40.841 40.800 0.068 0.000 0.688 2 Y N 1.453 121.760 120.300 0.011 0.000 2.293 2 Y HA 0.123 4.673 4.550 0.000 0.000 0.291 2 Y C 2.030 177.939 175.900 0.015 0.000 1.137 2 Y CA 0.960 59.067 58.100 0.011 0.000 1.202 2 Y CB -0.723 37.742 38.460 0.009 0.000 0.990 2 Y HN -0.056 nan 8.280 nan 0.000 0.537 3 L N 0.206 120.930 121.223 -0.831 0.000 2.027 3 L HA -0.133 4.207 4.340 0.000 0.000 0.206 3 L C 2.886 179.626 176.870 -0.217 0.000 1.074 3 L CA 1.483 55.987 54.840 -0.560 0.000 0.745 3 L CB -0.506 41.186 42.059 -0.612 0.000 0.898 3 L HN 0.136 nan 8.230 nan 0.000 0.433 4 R N -0.005 120.399 120.500 -0.160 0.000 2.096 4 R HA -0.243 4.097 4.340 0.000 0.000 0.240 4 R C 2.291 178.570 176.300 -0.036 0.000 1.139 4 R CA 1.942 57.999 56.100 -0.071 0.000 0.952 4 R CB -0.236 30.036 30.300 -0.046 0.000 0.854 4 R HN 0.347 nan 8.270 nan 0.000 0.436 5 E N 0.292 120.480 120.200 -0.020 0.000 2.058 5 E HA -0.230 4.121 4.350 0.000 0.000 0.194 5 E C 1.858 178.467 176.600 0.015 0.000 0.997 5 E CA 1.325 57.732 56.400 0.012 0.000 0.801 5 E CB -0.040 29.684 29.700 0.041 0.000 0.746 5 E HN 0.274 nan 8.360 nan 0.000 0.450 6 L N 0.362 121.589 121.223 0.006 0.000 2.093 6 L HA -0.162 4.178 4.340 0.000 0.000 0.208 6 L C 2.540 179.421 176.870 0.017 0.000 1.085 6 L CA 0.525 55.378 54.840 0.020 0.000 0.755 6 L CB -0.324 41.749 42.059 0.022 0.000 0.904 6 L HN 0.268 nan 8.230 nan 0.000 0.435 7 L N 0.083 121.304 121.223 -0.002 0.000 2.083 7 L HA -0.217 4.123 4.340 0.000 0.000 0.209 7 L C 2.503 179.383 176.870 0.016 0.000 1.083 7 L CA 1.762 56.606 54.840 0.008 0.000 0.752 7 L CB -0.598 41.458 42.059 -0.005 0.000 0.899 7 L HN 0.165 nan 8.230 nan 0.000 0.433 8 K N -0.537 119.869 120.400 0.012 0.000 2.032 8 K HA -0.178 4.142 4.320 0.000 0.000 0.209 8 K C 2.052 178.667 176.600 0.025 0.000 1.048 8 K CA 1.931 58.228 56.287 0.016 0.000 0.927 8 K CB -0.262 32.246 32.500 0.013 0.000 0.712 8 K HN 0.443 nan 8.250 nan 0.000 0.441 9 L N 0.851 122.093 121.223 0.032 0.000 2.141 9 L HA -0.126 4.214 4.340 0.000 0.000 0.209 9 L C 2.412 179.316 176.870 0.056 0.000 1.094 9 L CA 0.872 55.736 54.840 0.041 0.000 0.763 9 L CB -0.329 41.757 42.059 0.046 0.000 0.908 9 L HN 0.230 nan 8.230 nan 0.000 0.437 10 E N 0.338 120.574 120.200 0.060 0.000 2.106 10 E HA -0.153 4.197 4.350 0.000 0.000 0.192 10 E C 2.350 178.988 176.600 0.063 0.000 0.984 10 E CA 1.073 57.519 56.400 0.077 0.000 0.806 10 E CB -0.107 29.642 29.700 0.080 0.000 0.750 10 E HN 0.504 nan 8.360 nan 0.000 0.458 11 L N 0.798 122.046 121.223 0.042 0.000 2.056 11 L HA -0.189 4.151 4.340 0.000 0.000 0.207 11 L C 2.623 179.515 176.870 0.035 0.000 1.078 11 L CA 1.076 55.935 54.840 0.032 0.000 0.749 11 L CB -0.362 41.709 42.059 0.020 0.000 0.901 11 L HN 0.065 nan 8.230 nan 0.000 0.433 12 Q N -0.162 119.658 119.800 0.034 0.000 2.061 12 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 12 Q C 2.336 178.357 176.000 0.035 0.000 0.984 12 Q CA 1.595 57.414 55.803 0.027 0.000 0.846 12 Q CB -0.477 28.273 28.738 0.020 0.000 0.902 12 Q HN 0.615 nan 8.270 nan 0.000 0.421 13 G N 0.941 109.778 108.800 0.062 0.000 2.402 13 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 13 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 13 G C 1.407 176.412 174.900 0.175 0.000 1.162 13 G CA 0.322 45.481 45.100 0.098 0.000 0.777 13 G HN 0.282 nan 8.290 nan 0.000 0.539 14 I N 0.279 120.940 120.570 0.151 0.000 2.286 14 I HA -0.131 4.039 4.170 0.000 0.000 0.248 14 I C 2.749 178.932 176.117 0.110 0.000 1.115 14 I CA 1.619 63.008 61.300 0.149 0.000 1.392 14 I CB -0.084 37.952 38.000 0.059 0.000 1.065 14 I HN 0.205 nan 8.210 nan 0.000 0.418 15 K N 0.551 120.988 120.400 0.062 0.000 2.032 15 K HA -0.259 4.061 4.320 0.000 0.000 0.209 15 K C 2.074 178.695 176.600 0.036 0.000 1.048 15 K CA 1.735 58.045 56.287 0.038 0.000 0.927 15 K CB -0.105 32.409 32.500 0.022 0.000 0.712 15 K HN 0.405 nan 8.250 nan 0.000 0.441 16 Q N -0.894 118.914 119.800 0.013 0.000 2.124 16 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 16 Q C 1.950 177.906 176.000 -0.073 0.000 0.977 16 Q CA 1.765 57.542 55.803 -0.042 0.000 0.850 16 Q CB -0.162 28.513 28.738 -0.106 0.000 0.901 16 Q HN 0.444 nan 8.270 nan 0.000 0.429 17 Y N 0.546 120.855 120.300 0.015 0.000 2.181 17 Y HA -0.190 4.360 4.550 0.000 0.000 0.288 17 Y C 2.445 178.351 175.900 0.010 0.000 1.146 17 Y CA 1.185 59.290 58.100 0.010 0.000 1.164 17 Y CB 0.051 38.503 38.460 -0.012 0.000 0.982 17 Y HN 0.006 nan 8.280 nan 0.000 0.515 18 R N 0.070 120.660 120.500 0.151 0.000 2.105 18 R HA -0.216 4.124 4.340 0.000 0.000 0.239 18 R C 2.249 178.574 176.300 0.041 0.000 1.135 18 R CA 1.786 57.930 56.100 0.073 0.000 0.967 18 R CB -0.301 30.024 30.300 0.041 0.000 0.861 18 R HN 0.507 nan 8.270 nan 0.000 0.442 19 E N 0.674 120.900 120.200 0.042 0.000 2.112 19 E HA -0.108 4.242 4.350 0.000 0.000 0.190 19 E C 1.919 178.579 176.600 0.099 0.000 0.979 19 E CA 0.902 57.315 56.400 0.022 0.000 0.814 19 E CB -0.025 29.702 29.700 0.045 0.000 0.762 19 E HN 0.297 nan 8.360 nan 0.000 0.460 20 A N 1.694 124.599 122.820 0.143 0.000 1.908 20 A HA -0.135 4.185 4.320 0.000 0.000 0.218 20 A C 2.228 179.906 177.584 0.157 0.000 1.181 20 A CA 1.216 53.367 52.037 0.189 0.000 0.627 20 A CB -0.728 18.319 19.000 0.077 0.000 0.818 20 A HN 0.353 nan 8.150 nan 0.000 0.445 21 L N -0.548 120.737 121.223 0.104 0.000 2.551 21 L HA -0.110 4.230 4.340 0.000 0.000 0.228 21 L C 2.210 179.094 176.870 0.024 0.000 1.153 21 L CA 0.704 55.585 54.840 0.069 0.000 0.851 21 L CB -0.299 41.795 42.059 0.059 0.000 0.959 21 L HN 0.511 nan 8.230 nan 0.000 0.451 22 E N -1.069 119.118 120.200 -0.022 0.000 2.122 22 E HA -0.134 4.217 4.350 0.000 0.000 0.190 22 E C 1.818 178.355 176.600 -0.106 0.000 0.977 22 E CA 0.831 57.165 56.400 -0.110 0.000 0.820 22 E CB 0.001 29.566 29.700 -0.227 0.000 0.770 22 E HN 0.496 nan 8.360 nan 0.000 0.462 23 Y N 0.218 120.518 120.300 -0.001 0.000 2.314 23 Y HA 0.007 4.557 4.550 0.000 0.000 0.293 23 Y C 0.982 176.881 175.900 -0.001 0.000 1.129 23 Y CA 0.250 58.348 58.100 -0.004 0.000 1.201 23 Y CB 0.819 39.273 38.460 -0.009 0.000 0.999 23 Y HN -0.119 nan 8.280 nan 0.000 0.541 24 V N 0.375 120.388 119.914 0.165 0.000 2.851 24 V HA 0.301 4.422 4.120 0.000 0.000 0.307 24 V C -1.362 174.771 176.094 0.065 0.000 1.129 24 V CA -1.284 61.076 62.300 0.099 0.000 0.932 24 V CB 2.003 33.877 31.823 0.086 0.000 1.024 24 V HN -0.063 nan 8.190 nan 0.000 0.426 25 K N 5.928 126.355 120.400 0.045 0.000 2.316 25 K HA 0.599 4.919 4.320 0.000 0.000 0.289 25 K C -0.819 175.801 176.600 0.032 0.000 1.070 25 K CA -0.065 56.241 56.287 0.032 0.000 0.928 25 K CB 0.736 33.249 32.500 0.022 0.000 1.039 25 K HN 0.559 nan 8.250 nan 0.000 0.480 26 L N 5.934 127.177 121.223 0.033 0.000 2.635 26 L HA 0.158 4.499 4.340 0.000 0.000 0.251 26 L C -2.285 174.603 176.870 0.030 0.000 1.056 26 L CA -1.439 53.420 54.840 0.033 0.000 0.936 26 L CB 1.815 43.902 42.059 0.045 0.000 1.162 26 L HN 0.416 nan 8.230 nan 0.000 0.481 27 P HA -0.169 nan 4.420 nan 0.000 0.217 27 P C 1.578 178.881 177.300 0.004 0.000 1.148 27 P CA 0.852 63.958 63.100 0.009 0.000 0.828 27 P CB 0.522 32.224 31.700 0.004 0.000 0.783 28 V N -0.444 119.476 119.914 0.011 0.000 2.392 28 V HA -0.238 3.882 4.120 0.000 0.000 0.249 28 V C 2.105 178.199 176.094 0.001 0.000 1.059 28 V CA 1.636 63.939 62.300 0.005 0.000 1.051 28 V CB -1.032 30.800 31.823 0.015 0.000 0.658 28 V HN 0.028 nan 8.190 nan 0.000 0.455 29 L N 0.038 121.282 121.223 0.035 0.000 2.042 29 L HA -0.167 4.173 4.340 0.000 0.000 0.210 29 L C 2.770 179.631 176.870 -0.014 0.000 1.076 29 L CA 1.746 56.624 54.840 0.064 0.000 0.749 29 L CB -0.966 41.178 42.059 0.141 0.000 0.893 29 L HN 0.447 nan 8.230 nan 0.000 0.432 30 A N -0.132 122.679 122.820 -0.014 0.000 1.972 30 A HA -0.183 4.137 4.320 0.000 0.000 0.219 30 A C 2.334 179.865 177.584 -0.089 0.000 1.169 30 A CA 1.384 53.394 52.037 -0.044 0.000 0.635 30 A CB -0.276 18.709 19.000 -0.025 0.000 0.810 30 A HN 0.309 nan 8.150 nan 0.000 0.446 31 K N -0.412 119.939 120.400 -0.081 0.000 2.097 31 K HA -0.030 4.291 4.320 0.000 0.000 0.205 31 K C 1.815 178.317 176.600 -0.163 0.000 1.050 31 K CA 1.347 57.576 56.287 -0.097 0.000 0.938 31 K CB -0.357 32.106 32.500 -0.062 0.000 0.718 31 K HN 0.562 nan 8.250 nan 0.000 0.442 32 I N 1.441 121.886 120.570 -0.208 0.000 2.226 32 I HA -0.279 3.891 4.170 0.000 0.000 0.245 32 I C 2.492 178.317 176.117 -0.487 0.000 1.100 32 I CA 0.915 61.995 61.300 -0.367 0.000 1.374 32 I CB -0.257 37.449 38.000 -0.490 0.000 1.057 32 I HN 0.153 nan 8.210 nan 0.000 0.413 33 L N 0.787 121.763 121.223 -0.411 0.000 2.042 33 L HA -0.277 4.063 4.340 0.000 0.000 0.210 33 L C 2.591 179.298 176.870 -0.272 0.000 1.076 33 L CA 1.809 56.455 54.840 -0.323 0.000 0.749 33 L CB -0.316 41.648 42.059 -0.158 0.000 0.893 33 L HN 0.344 nan 8.230 nan 0.000 0.432 34 E N -0.225 119.839 120.200 -0.226 0.000 2.051 34 E HA -0.278 4.073 4.350 0.000 0.000 0.192 34 E C 1.692 178.114 176.600 -0.296 0.000 0.991 34 E CA 1.672 57.946 56.400 -0.210 0.000 0.799 34 E CB 0.073 29.682 29.700 -0.152 0.000 0.748 34 E HN 0.495 nan 8.360 nan 0.000 0.449 35 D N 0.505 120.698 120.400 -0.345 0.000 2.116 35 D HA -0.193 4.447 4.640 0.000 0.000 0.193 35 D C 1.880 177.671 176.300 -0.849 0.000 0.998 35 D CA 1.103 54.791 54.000 -0.521 0.000 0.836 35 D CB -0.205 40.333 40.800 -0.437 0.000 0.951 35 D HN 0.230 nan 8.370 nan 0.000 0.449 36 E N 0.810 120.609 120.200 -0.669 0.000 2.077 36 E HA -0.150 4.200 4.350 0.000 0.000 0.193 36 E C 2.090 178.478 176.600 -0.354 0.000 0.989 36 E CA 0.618 56.697 56.400 -0.535 0.000 0.800 36 E CB -0.349 29.167 29.700 -0.307 0.000 0.746 36 E HN 0.514 nan 8.360 nan 0.000 0.452 37 E N 0.810 120.830 120.200 -0.301 0.000 2.097 37 E HA -0.175 4.175 4.350 0.000 0.000 0.196 37 E C 2.031 178.444 176.600 -0.312 0.000 1.000 37 E CA 1.003 57.264 56.400 -0.231 0.000 0.804 37 E CB 0.045 29.635 29.700 -0.184 0.000 0.740 37 E HN 0.065 nan 8.360 nan 0.000 0.454 38 K N 0.172 120.293 120.400 -0.466 0.000 2.057 38 K HA -0.135 4.185 4.320 0.000 0.000 0.207 38 K C 1.962 178.045 176.600 -0.860 0.000 1.049 38 K CA 1.335 57.166 56.287 -0.759 0.000 0.931 38 K CB -0.550 31.370 32.500 -0.965 0.000 0.714 38 K HN 0.479 nan 8.250 nan 0.000 0.440 39 H N 0.256 118.953 119.070 -0.622 0.000 2.387 39 H HA -0.029 4.527 4.556 0.000 0.000 0.299 39 H C 2.262 177.490 175.328 -0.166 0.000 1.099 39 H CA 0.879 56.726 56.048 -0.335 0.000 1.315 39 H CB 0.006 29.681 29.762 -0.144 0.000 1.380 39 H HN 0.070 nan 8.280 nan 0.000 0.513 40 I N 0.597 121.140 120.570 -0.045 0.000 2.286 40 I HA -0.213 3.957 4.170 0.000 0.000 0.245 40 I C 2.675 178.782 176.117 -0.017 0.000 1.104 40 I CA 1.098 62.389 61.300 -0.015 0.000 1.397 40 I CB -0.114 37.865 38.000 -0.034 0.000 1.072 40 I HN 0.344 nan 8.210 nan 0.000 0.417 41 E N 0.558 120.703 120.200 -0.091 0.000 2.077 41 E HA -0.242 4.108 4.350 0.000 0.000 0.193 41 E C 2.121 178.802 176.600 0.135 0.000 0.989 41 E CA 1.385 57.772 56.400 -0.022 0.000 0.800 41 E CB -0.049 29.603 29.700 -0.081 0.000 0.746 41 E HN 0.416 nan 8.360 nan 0.000 0.452 42 W N 0.799 122.119 121.300 0.033 0.000 2.381 42 W HA -0.075 4.585 4.660 0.000 0.000 0.301 42 W C 2.180 178.701 176.519 0.003 0.000 1.205 42 W CA 0.436 57.794 57.345 0.021 0.000 1.285 42 W CB -0.982 28.495 29.460 0.029 0.000 1.133 42 W HN 0.182 nan 8.180 nan 0.000 0.521 43 L N -0.073 121.282 121.223 0.221 0.000 2.056 43 L HA -0.160 4.180 4.340 0.000 0.000 0.207 43 L C 2.326 179.233 176.870 0.061 0.000 1.078 43 L CA 1.366 56.269 54.840 0.105 0.000 0.749 43 L CB -0.803 41.294 42.059 0.064 0.000 0.901 43 L HN -0.032 nan 8.230 nan 0.000 0.433 44 E N -0.539 119.700 120.200 0.064 0.000 2.110 44 E HA -0.193 4.157 4.350 0.000 0.000 0.193 44 E C 2.081 178.710 176.600 0.047 0.000 0.988 44 E CA 1.716 58.140 56.400 0.040 0.000 0.804 44 E CB -0.052 29.668 29.700 0.034 0.000 0.745 44 E HN 0.432 nan 8.360 nan 0.000 0.458 45 T N 1.210 115.813 114.554 0.082 0.000 2.643 45 T HA -0.130 4.220 4.350 0.000 0.000 0.264 45 T C 1.939 176.665 174.700 0.043 0.000 1.045 45 T CA 0.965 63.109 62.100 0.074 0.000 1.155 45 T CB -0.207 68.732 68.868 0.117 0.000 0.863 45 T HN 0.106 nan 8.240 nan 0.000 0.420 46 I N 0.436 121.032 120.570 0.043 0.000 2.454 46 I HA -0.070 4.100 4.170 0.000 0.000 0.254 46 I C 1.199 177.312 176.117 -0.006 0.000 1.156 46 I CA 0.678 61.986 61.300 0.012 0.000 1.433 46 I CB -0.259 37.745 38.000 0.007 0.000 1.082 46 I HN 0.153 nan 8.210 nan 0.000 0.432 47 L N -0.670 120.549 121.223 -0.007 0.000 2.855 47 L HA 0.355 4.695 4.340 0.000 0.000 0.204 47 L C 1.377 178.245 176.870 -0.005 0.000 1.206 47 L CA -0.433 54.396 54.840 -0.020 0.000 0.942 47 L CB -0.439 41.603 42.059 -0.029 0.000 1.832 47 L HN 0.091 nan 8.230 nan 0.000 0.522 48 G N 0.000 108.796 108.800 -0.006 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 0.000 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925