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 3lcz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVIATDDLET TCPNCNGSGR EEPEPCPKCL GKGVILTAQG STLLHFIKKH DATA SEQUENCE IHE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 V N 0.873 120.784 119.914 -0.005 0.000 2.231 2 V HA -0.146 3.974 4.120 0.000 0.000 0.250 2 V C 1.144 177.235 176.094 -0.006 0.000 1.058 2 V CA 1.643 63.938 62.300 -0.007 0.000 1.022 2 V CB -0.519 31.298 31.823 -0.010 0.000 0.640 2 V HN 0.664 nan 8.190 nan 0.000 0.445 3 I N 0.415 120.983 120.570 -0.004 0.000 2.390 3 I HA 0.607 4.778 4.170 0.000 0.000 0.283 3 I C 0.059 176.177 176.117 0.001 0.000 1.016 3 I CA -0.178 61.121 61.300 -0.002 0.000 1.151 3 I CB 0.822 38.822 38.000 -0.001 0.000 1.293 3 I HN 0.223 nan 8.210 nan 0.000 0.458 4 A N 4.438 127.259 122.820 0.002 0.000 2.281 4 A HA 0.582 4.902 4.320 0.000 0.000 0.329 4 A C 1.242 178.829 177.584 0.005 0.000 1.122 4 A CA -0.295 51.743 52.037 0.003 0.000 0.850 4 A CB 0.684 19.685 19.000 0.002 0.000 1.207 4 A HN 0.721 nan 8.150 nan 0.000 0.495 5 T N 0.459 115.017 114.554 0.006 0.000 2.737 5 T HA -0.150 4.201 4.350 0.000 0.000 0.269 5 T C 1.048 175.752 174.700 0.007 0.000 1.040 5 T CA 2.182 64.286 62.100 0.007 0.000 1.142 5 T CB -0.317 68.555 68.868 0.007 0.000 0.861 5 T HN 0.672 nan 8.240 nan 0.000 0.456 6 D N 0.970 121.373 120.400 0.005 0.000 2.263 6 D HA -0.067 4.573 4.640 0.000 0.000 0.208 6 D C 1.787 178.089 176.300 0.004 0.000 0.971 6 D CA 0.724 54.727 54.000 0.004 0.000 0.867 6 D CB -0.265 40.537 40.800 0.003 0.000 0.929 6 D HN 0.365 nan 8.370 nan 0.000 0.492 7 D N -0.527 119.876 120.400 0.004 0.000 2.317 7 D HA 0.012 4.652 4.640 0.000 0.000 0.211 7 D C 1.920 178.225 176.300 0.007 0.000 0.966 7 D CA 0.280 54.283 54.000 0.004 0.000 0.876 7 D CB 0.399 41.200 40.800 0.002 0.000 0.927 7 D HN 0.290 nan 8.370 nan 0.000 0.519 8 L N 0.043 121.272 121.223 0.009 0.000 2.515 8 L HA 0.191 4.531 4.340 0.000 0.000 0.223 8 L C 0.618 177.497 176.870 0.014 0.000 1.079 8 L CA 0.163 55.011 54.840 0.014 0.000 0.857 8 L CB 0.303 42.372 42.059 0.016 0.000 1.050 8 L HN -0.043 nan 8.230 nan 0.000 0.476 9 E N -0.822 119.384 120.200 0.011 0.000 2.388 9 E HA 0.419 4.769 4.350 0.000 0.000 0.280 9 E C -1.112 175.492 176.600 0.008 0.000 1.019 9 E CA -0.795 55.612 56.400 0.011 0.000 0.806 9 E CB 1.739 31.446 29.700 0.012 0.000 1.246 9 E HN -0.079 nan 8.360 nan 0.000 0.443 10 T N -1.308 113.250 114.554 0.007 0.000 2.926 10 T HA 0.481 4.831 4.350 0.000 0.000 0.289 10 T C -0.097 174.606 174.700 0.005 0.000 1.054 10 T CA -0.717 61.386 62.100 0.005 0.000 1.015 10 T CB 1.474 70.344 68.868 0.005 0.000 1.167 10 T HN 0.364 nan 8.240 nan 0.000 0.526 11 T N 1.656 116.213 114.554 0.004 0.000 2.817 11 T HA 0.179 4.529 4.350 0.000 0.000 0.295 11 T C 0.681 175.383 174.700 0.004 0.000 0.958 11 T CA -0.384 61.719 62.100 0.004 0.000 1.157 11 T CB -0.441 68.429 68.868 0.003 0.000 0.898 11 T HN 0.937 nan 8.240 nan 0.000 0.536 12 C N 8.130 127.433 119.300 0.004 0.000 2.633 12 C HA 0.166 4.626 4.460 0.000 0.000 0.415 12 C C -0.595 174.397 174.990 0.003 0.000 1.393 12 C CA -1.654 57.366 59.018 0.004 0.000 1.700 12 C CB -0.087 27.656 27.740 0.004 0.000 2.541 12 C HN 0.677 nan 8.230 nan 0.000 0.603 13 P HA 0.020 nan 4.420 nan 0.000 0.245 13 P C 0.387 177.688 177.300 0.002 0.000 1.212 13 P CA 1.136 64.237 63.100 0.002 0.000 0.774 13 P CB 0.055 31.756 31.700 0.002 0.000 0.999 14 N N -0.466 118.235 118.700 0.003 0.000 2.439 14 N HA -0.027 4.713 4.740 0.000 0.000 0.176 14 N C 1.504 177.016 175.510 0.002 0.000 1.029 14 N CA 0.952 54.004 53.050 0.002 0.000 0.886 14 N CB -0.400 38.089 38.487 0.003 0.000 1.057 14 N HN 0.275 nan 8.380 nan 0.000 0.437 15 C N -1.385 117.917 119.300 0.003 0.000 3.392 15 C HA 0.408 4.868 4.460 0.000 0.000 0.301 15 C C 0.435 175.427 174.990 0.003 0.000 1.354 15 C CA -0.881 58.139 59.018 0.003 0.000 1.732 15 C CB -1.538 26.203 27.740 0.003 0.000 2.269 15 C HN 0.501 nan 8.230 nan 0.000 0.673 16 N N 1.066 119.767 118.700 0.003 0.000 2.650 16 N HA -0.071 4.669 4.740 0.000 0.000 0.272 16 N C 1.036 176.548 175.510 0.003 0.000 1.058 16 N CA 0.722 53.773 53.050 0.003 0.000 0.765 16 N CB -0.929 37.559 38.487 0.002 0.000 0.902 16 N HN 1.355 nan 8.380 nan 0.000 0.551 17 G N -0.465 108.337 108.800 0.003 0.000 2.659 17 G HA2 -0.388 3.573 3.960 0.000 0.000 0.212 17 G HA3 -0.388 3.573 3.960 0.000 0.000 0.212 17 G C 0.923 175.825 174.900 0.003 0.000 1.226 17 G CA 0.725 45.827 45.100 0.003 0.000 0.739 17 G HN 1.096 nan 8.290 nan 0.000 0.528 18 S N 0.907 116.609 115.700 0.003 0.000 2.382 18 S HA 0.300 4.770 4.470 0.000 0.000 0.228 18 S C 2.548 177.150 174.600 0.003 0.000 1.027 18 S CA 1.900 60.102 58.200 0.003 0.000 0.991 18 S CB -0.601 62.600 63.200 0.003 0.000 0.823 18 S HN 2.614 nan 8.310 nan 0.000 0.469 19 G N 1.472 110.274 108.800 0.003 0.000 2.147 19 G HA2 -0.207 3.753 3.960 0.000 0.000 0.244 19 G HA3 -0.207 3.753 3.960 0.000 0.000 0.244 19 G C -0.095 174.807 174.900 0.003 0.000 1.005 19 G CA -0.010 45.092 45.100 0.004 0.000 0.713 19 G HN 0.500 nan 8.290 nan 0.000 0.515 20 R N -0.001 120.501 120.500 0.003 0.000 2.670 20 R HA 0.615 4.955 4.340 0.000 0.000 0.289 20 R C -0.349 175.952 176.300 0.002 0.000 0.965 20 R CA -0.882 55.219 56.100 0.003 0.000 0.899 20 R CB 1.698 32.000 30.300 0.002 0.000 1.173 20 R HN 0.445 nan 8.270 nan 0.000 0.456 21 E N 1.973 122.174 120.200 0.002 0.000 3.374 21 E HA 0.112 4.463 4.350 0.000 0.000 0.223 21 E C -0.915 175.686 176.600 0.002 0.000 1.210 21 E CA -0.384 56.017 56.400 0.002 0.000 0.987 21 E CB 0.521 30.223 29.700 0.002 0.000 1.322 21 E HN 0.297 nan 8.360 nan 0.000 0.404 22 E N 2.287 122.488 120.200 0.002 0.000 3.326 22 E HA -0.148 4.202 4.350 0.000 0.000 0.285 22 E C -1.523 175.078 176.600 0.002 0.000 0.864 22 E CA 0.031 56.432 56.400 0.002 0.000 0.984 22 E CB 0.464 30.165 29.700 0.001 0.000 0.952 22 E HN 0.416 nan 8.360 nan 0.000 0.525 23 P HA 0.106 nan 4.420 nan 0.000 0.257 23 P C -0.539 176.762 177.300 0.002 0.000 1.325 23 P CA 0.198 63.299 63.100 0.001 0.000 0.850 23 P CB 0.636 32.337 31.700 0.001 0.000 1.324 24 E N 0.867 121.068 120.200 0.002 0.000 2.222 24 E HA 0.415 4.765 4.350 0.000 0.000 0.267 24 E C -2.576 174.025 176.600 0.002 0.000 0.963 24 E CA -2.779 53.623 56.400 0.002 0.000 0.837 24 E CB 0.169 29.870 29.700 0.002 0.000 1.183 24 E HN -0.005 nan 8.360 nan 0.000 0.403 25 P HA -0.104 nan 4.420 nan 0.000 0.266 25 P C 0.050 177.352 177.300 0.003 0.000 1.186 25 P CA -0.018 63.084 63.100 0.003 0.000 0.767 25 P CB 0.373 32.075 31.700 0.003 0.000 0.820 26 C N 6.610 125.912 119.300 0.003 0.000 2.638 26 C HA 0.102 4.562 4.460 0.000 0.000 0.410 26 C C -0.668 174.325 174.990 0.004 0.000 1.404 26 C CA -1.395 57.626 59.018 0.003 0.000 1.651 26 C CB -0.807 26.935 27.740 0.004 0.000 2.495 26 C HN 0.519 nan 8.230 nan 0.000 0.606 27 P HA -0.153 nan 4.420 nan 0.000 0.214 27 P C 1.279 178.582 177.300 0.004 0.000 1.163 27 P CA 1.845 64.947 63.100 0.004 0.000 0.883 27 P CB -0.048 31.654 31.700 0.003 0.000 0.788 28 K N -0.001 120.402 120.400 0.004 0.000 2.113 28 K HA -0.137 4.183 4.320 0.000 0.000 0.208 28 K C 2.172 178.775 176.600 0.006 0.000 1.047 28 K CA 1.814 58.103 56.287 0.005 0.000 0.928 28 K CB -1.444 31.058 32.500 0.004 0.000 0.716 28 K HN 0.404 nan 8.250 nan 0.000 0.446 29 C N -1.443 117.860 119.300 0.006 0.000 3.183 29 C HA 0.406 4.866 4.460 0.000 0.000 0.285 29 C C 0.610 175.604 174.990 0.007 0.000 1.313 29 C CA -0.712 58.310 59.018 0.007 0.000 1.711 29 C CB -0.533 27.210 27.740 0.006 0.000 2.135 29 C HN 0.335 nan 8.230 nan 0.000 0.651 30 L N 1.265 122.492 121.223 0.006 0.000 4.089 30 L HA -0.049 4.291 4.340 0.000 0.000 0.408 30 L C 1.547 178.421 176.870 0.005 0.000 1.184 30 L CA 1.297 56.141 54.840 0.006 0.000 0.947 30 L CB -2.243 39.820 42.059 0.007 0.000 2.066 30 L HN 1.068 nan 8.230 nan 0.000 0.851 31 G N -1.819 106.983 108.800 0.005 0.000 2.225 31 G HA2 -0.416 3.544 3.960 0.000 0.000 0.254 31 G HA3 -0.416 3.544 3.960 0.000 0.000 0.254 31 G C 1.183 176.086 174.900 0.005 0.000 0.988 31 G CA 0.568 45.671 45.100 0.004 0.000 0.625 31 G HN 0.455 nan 8.290 nan 0.000 0.527 32 K N 0.188 120.591 120.400 0.006 0.000 2.209 32 K HA 0.271 4.591 4.320 0.000 0.000 0.204 32 K C 2.143 178.746 176.600 0.006 0.000 1.048 32 K CA 1.179 57.470 56.287 0.006 0.000 0.940 32 K CB -0.299 32.205 32.500 0.008 0.000 0.729 32 K HN 1.463 nan 8.250 nan 0.000 0.451 33 G N 0.702 109.505 108.800 0.005 0.000 2.179 33 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 33 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 33 G C 0.048 174.952 174.900 0.005 0.000 0.977 33 G CA 0.293 45.396 45.100 0.005 0.000 0.641 33 G HN 0.338 nan 8.290 nan 0.000 0.533 34 V N -1.249 118.669 119.914 0.007 0.000 2.876 34 V HA 0.906 5.026 4.120 0.000 0.000 0.312 34 V C 0.127 176.226 176.094 0.008 0.000 1.085 34 V CA -1.003 61.302 62.300 0.007 0.000 0.945 34 V CB 2.078 33.905 31.823 0.008 0.000 1.017 34 V HN 1.114 nan 8.190 nan 0.000 0.428 35 I N 1.099 121.673 120.570 0.008 0.000 2.750 35 I HA 0.663 4.833 4.170 0.000 0.000 0.308 35 I C -0.438 175.685 176.117 0.011 0.000 1.016 35 I CA -1.122 60.184 61.300 0.009 0.000 1.098 35 I CB 1.904 39.909 38.000 0.008 0.000 1.279 35 I HN 0.604 nan 8.210 nan 0.000 0.454 36 L N 2.581 123.812 121.223 0.013 0.000 2.417 36 L HA 0.345 4.685 4.340 0.000 0.000 0.268 36 L C 0.777 177.655 176.870 0.012 0.000 1.158 36 L CA -0.369 54.481 54.840 0.016 0.000 0.819 36 L CB 1.331 43.403 42.059 0.022 0.000 1.112 36 L HN 0.859 nan 8.230 nan 0.000 0.458 37 T N -1.310 113.251 114.554 0.013 0.000 2.862 37 T HA 0.399 4.749 4.350 0.000 0.000 0.276 37 T C 1.079 175.785 174.700 0.010 0.000 0.974 37 T CA -0.174 61.931 62.100 0.009 0.000 0.966 37 T CB 1.579 70.452 68.868 0.008 0.000 1.072 37 T HN 0.618 nan 8.240 nan 0.000 0.538 38 A N 0.121 122.945 122.820 0.005 0.000 1.933 38 A HA -0.104 4.216 4.320 0.000 0.000 0.218 38 A C 2.384 179.973 177.584 0.009 0.000 1.175 38 A CA 2.025 54.064 52.037 0.003 0.000 0.628 38 A CB -1.241 17.757 19.000 -0.003 0.000 0.814 38 A HN 0.879 nan 8.150 nan 0.000 0.444 39 Q N -0.037 119.768 119.800 0.008 0.000 2.050 39 Q HA -0.036 4.304 4.340 0.000 0.000 0.202 39 Q C 1.977 177.991 176.000 0.023 0.000 0.980 39 Q CA 2.325 58.134 55.803 0.010 0.000 0.840 39 Q CB -1.100 27.641 28.738 0.005 0.000 0.898 39 Q HN 0.471 nan 8.270 nan 0.000 0.424 40 G N -0.520 108.295 108.800 0.025 0.000 2.446 40 G HA2 -0.307 3.653 3.960 0.000 0.000 0.217 40 G HA3 -0.307 3.653 3.960 0.000 0.000 0.217 40 G C 1.640 176.572 174.900 0.053 0.000 1.168 40 G CA 1.040 46.161 45.100 0.035 0.000 0.771 40 G HN 0.448 nan 8.290 nan 0.000 0.551 41 S N -0.335 115.393 115.700 0.047 0.000 2.370 41 S HA -0.135 4.336 4.470 0.000 0.000 0.226 41 S C 2.571 177.228 174.600 0.096 0.000 1.033 41 S CA 2.150 60.386 58.200 0.061 0.000 1.011 41 S CB -0.578 62.639 63.200 0.029 0.000 0.852 41 S HN 0.436 nan 8.310 nan 0.000 0.457 42 T N 2.635 117.232 114.554 0.073 0.000 2.652 42 T HA -0.036 4.314 4.350 0.000 0.000 0.267 42 T C 1.735 176.533 174.700 0.164 0.000 1.039 42 T CA 1.520 63.679 62.100 0.098 0.000 1.153 42 T CB -0.413 68.481 68.868 0.043 0.000 0.863 42 T HN 0.302 nan 8.240 nan 0.000 0.428 43 L N 0.173 121.469 121.223 0.122 0.000 2.056 43 L HA -0.038 4.302 4.340 0.000 0.000 0.207 43 L C 2.456 179.451 176.870 0.209 0.000 1.078 43 L CA 0.725 55.658 54.840 0.155 0.000 0.749 43 L CB -0.516 41.597 42.059 0.090 0.000 0.901 43 L HN 0.215 nan 8.230 nan 0.000 0.433 44 L N -0.382 120.932 121.223 0.151 0.000 2.017 44 L HA -0.256 4.084 4.340 0.000 0.000 0.208 44 L C 2.583 179.533 176.870 0.133 0.000 1.073 44 L CA 1.968 56.880 54.840 0.120 0.000 0.745 44 L CB -0.706 41.406 42.059 0.088 0.000 0.894 44 L HN 0.248 nan 8.230 nan 0.000 0.432 45 H N -1.667 117.455 119.070 0.087 0.000 2.387 45 H HA -0.259 4.297 4.556 -0.000 0.000 0.299 45 H C 1.943 177.335 175.328 0.108 0.000 1.099 45 H CA 2.206 58.298 56.048 0.074 0.000 1.315 45 H CB -0.342 29.463 29.762 0.071 0.000 1.380 45 H HN 0.423 nan 8.280 nan 0.000 0.513 46 F N 0.592 120.605 119.950 0.105 0.000 2.069 46 F HA -0.203 4.324 4.527 0.000 0.000 0.298 46 F C 2.017 177.867 175.800 0.083 0.000 1.113 46 F CA 1.392 59.457 58.000 0.108 0.000 1.214 46 F CB -0.459 38.612 39.000 0.118 0.000 0.978 46 F HN 0.165 nan 8.300 nan 0.000 0.474 47 I N 0.708 121.270 120.570 -0.013 0.000 2.142 47 I HA -0.291 3.879 4.170 0.000 0.000 0.240 47 I C 2.359 178.356 176.117 -0.200 0.000 1.078 47 I CA 1.497 62.707 61.300 -0.150 0.000 1.343 47 I CB -1.474 36.526 38.000 0.001 0.000 1.046 47 I HN 0.191 nan 8.210 nan 0.000 0.405 48 K N 0.629 120.938 120.400 -0.152 0.000 2.089 48 K HA -0.273 4.047 4.320 0.000 0.000 0.210 48 K C 2.108 178.539 176.600 -0.282 0.000 1.048 48 K CA 1.900 58.079 56.287 -0.181 0.000 0.926 48 K CB -0.200 32.209 32.500 -0.152 0.000 0.714 48 K HN 0.197 nan 8.250 nan 0.000 0.448 49 K N -0.256 119.887 120.400 -0.428 0.000 2.211 49 K HA -0.136 4.184 4.320 0.000 0.000 0.203 49 K C 1.200 177.383 176.600 -0.696 0.000 1.050 49 K CA 1.270 57.200 56.287 -0.594 0.000 0.945 49 K CB 0.197 32.258 32.500 -0.730 0.000 0.732 49 K HN 0.341 nan 8.250 nan 0.000 0.451 50 H N -1.701 117.141 119.070 -0.380 0.000 3.360 50 H HA 0.054 4.610 4.556 0.000 0.000 0.262 50 H C 1.415 176.433 175.328 -0.516 0.000 1.149 50 H CA 0.058 55.864 56.048 -0.403 0.000 1.181 50 H CB 0.444 29.893 29.762 -0.522 0.000 1.564 50 H HN 0.095 nan 8.280 nan 0.000 0.565 51 I N 1.532 121.935 120.570 -0.279 0.000 2.335 51 I HA -0.223 3.947 4.170 0.000 0.000 0.251 51 I C -0.241 175.738 176.117 -0.230 0.000 1.129 51 I CA 1.617 62.766 61.300 -0.251 0.000 1.402 51 I CB -0.461 37.458 38.000 -0.134 0.000 1.069 51 I HN 0.333 nan 8.210 nan 0.000 0.424 52 H N 0.619 119.649 119.070 -0.067 0.000 3.371 52 H HA -0.071 4.485 4.556 -0.000 0.000 0.368 52 H C -0.008 175.292 175.328 -0.047 0.000 1.178 52 H CA 0.377 56.393 56.048 -0.053 0.000 1.191 52 H CB -1.512 28.229 29.762 -0.035 0.000 1.547 52 H HN 0.693 nan 8.280 nan 0.000 0.411 53 E N 0.000 120.234 120.200 0.057 0.000 0.000 53 E HA 0.000 4.350 4.350 0.000 0.000 0.000 53 E CA 0.000 56.410 56.400 0.017 0.000 0.000 53 E CB 0.000 29.706 29.700 0.010 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000