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_D 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 32.600 32.600 -0.000 0.000 1.302 2 V N 0.872 120.783 119.914 -0.004 0.000 2.252 2 V HA -0.093 4.027 4.120 -0.000 0.000 0.249 2 V C 1.071 177.161 176.094 -0.005 0.000 1.056 2 V CA 1.822 64.118 62.300 -0.006 0.000 1.022 2 V CB -0.531 31.287 31.823 -0.009 0.000 0.641 2 V HN 0.670 nan 8.190 nan 0.000 0.445 3 I N 0.208 120.775 120.570 -0.004 0.000 2.420 3 I HA 0.604 4.774 4.170 -0.000 0.000 0.282 3 I C -0.017 176.101 176.117 0.002 0.000 1.019 3 I CA -0.285 61.014 61.300 -0.001 0.000 1.130 3 I CB 1.330 39.330 38.000 -0.001 0.000 1.262 3 I HN 0.147 nan 8.210 nan 0.000 0.454 4 A N 4.107 126.928 122.820 0.002 0.000 2.252 4 A HA 0.516 4.836 4.320 -0.000 0.000 0.305 4 A C 1.258 178.846 177.584 0.006 0.000 1.097 4 A CA -0.301 51.738 52.037 0.004 0.000 0.849 4 A CB 0.568 19.570 19.000 0.003 0.000 1.142 4 A HN 0.706 nan 8.150 nan 0.000 0.499 5 T N 0.598 115.156 114.554 0.006 0.000 2.653 5 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 5 T C 1.063 175.768 174.700 0.007 0.000 1.035 5 T CA 2.322 64.426 62.100 0.008 0.000 1.154 5 T CB -0.431 68.442 68.868 0.007 0.000 0.862 5 T HN 0.694 nan 8.240 nan 0.000 0.441 6 D N 0.912 121.315 120.400 0.006 0.000 2.354 6 D HA -0.069 4.571 4.640 -0.000 0.000 0.216 6 D C 1.588 177.890 176.300 0.005 0.000 0.970 6 D CA 0.734 54.737 54.000 0.005 0.000 0.905 6 D CB -0.260 40.542 40.800 0.003 0.000 0.903 6 D HN 0.419 nan 8.370 nan 0.000 0.508 7 D N -0.813 119.590 120.400 0.005 0.000 2.354 7 D HA 0.079 4.719 4.640 -0.000 0.000 0.209 7 D C 1.935 178.240 176.300 0.007 0.000 1.015 7 D CA 0.120 54.122 54.000 0.004 0.000 0.867 7 D CB 0.613 41.414 40.800 0.003 0.000 0.933 7 D HN 0.274 nan 8.370 nan 0.000 0.520 8 L N 0.147 121.376 121.223 0.009 0.000 2.537 8 L HA 0.199 4.539 4.340 -0.000 0.000 0.224 8 L C 0.656 177.534 176.870 0.014 0.000 1.065 8 L CA 0.230 55.078 54.840 0.014 0.000 0.860 8 L CB 0.429 42.498 42.059 0.017 0.000 1.086 8 L HN -0.053 nan 8.230 nan 0.000 0.482 9 E N -0.653 119.554 120.200 0.011 0.000 2.392 9 E HA 0.433 4.783 4.350 -0.000 0.000 0.279 9 E C -1.035 175.570 176.600 0.008 0.000 0.964 9 E CA -0.745 55.661 56.400 0.011 0.000 0.777 9 E CB 2.188 31.895 29.700 0.012 0.000 1.249 9 E HN -0.120 nan 8.360 nan 0.000 0.449 10 T N -0.695 113.863 114.554 0.007 0.000 2.906 10 T HA 0.405 4.755 4.350 -0.000 0.000 0.295 10 T C -0.255 174.449 174.700 0.006 0.000 1.061 10 T CA -0.493 61.610 62.100 0.006 0.000 1.000 10 T CB 1.608 70.478 68.868 0.004 0.000 1.103 10 T HN 0.392 nan 8.240 nan 0.000 0.486 11 T N 2.246 116.803 114.554 0.005 0.000 2.908 11 T HA 0.112 4.462 4.350 -0.000 0.000 0.301 11 T C 0.765 175.468 174.700 0.004 0.000 1.019 11 T CA -0.164 61.939 62.100 0.005 0.000 1.152 11 T CB -0.458 68.413 68.868 0.004 0.000 0.966 11 T HN 0.944 nan 8.240 nan 0.000 0.540 12 C N 8.144 127.446 119.300 0.005 0.000 2.648 12 C HA 0.198 4.658 4.460 -0.000 0.000 0.419 12 C C -0.440 174.552 174.990 0.003 0.000 1.352 12 C CA -1.748 57.272 59.018 0.004 0.000 1.816 12 C CB 0.016 27.759 27.740 0.005 0.000 2.598 12 C HN 0.690 nan 8.230 nan 0.000 0.598 13 P HA -0.072 nan 4.420 nan 0.000 0.222 13 P C 1.058 178.360 177.300 0.002 0.000 1.153 13 P CA 1.397 64.499 63.100 0.002 0.000 0.798 13 P CB 0.008 31.709 31.700 0.002 0.000 0.796 14 N N 0.435 119.137 118.700 0.003 0.000 2.171 14 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 14 N C 1.451 176.962 175.510 0.002 0.000 1.021 14 N CA 1.654 54.706 53.050 0.002 0.000 0.854 14 N CB -0.493 37.996 38.487 0.003 0.000 0.994 14 N HN 0.218 nan 8.380 nan 0.000 0.426 15 C N -2.139 117.163 119.300 0.003 0.000 3.183 15 C HA 0.488 4.948 4.460 -0.000 0.000 0.285 15 C C 0.801 175.793 174.990 0.003 0.000 1.313 15 C CA -0.459 58.561 59.018 0.003 0.000 1.711 15 C CB -1.350 26.392 27.740 0.003 0.000 2.135 15 C HN 0.486 nan 8.230 nan 0.000 0.651 16 N N 0.999 119.701 118.700 0.003 0.000 2.693 16 N HA -0.092 4.648 4.740 -0.000 0.000 0.249 16 N C 0.976 176.488 175.510 0.003 0.000 1.119 16 N CA 1.825 54.877 53.050 0.003 0.000 0.717 16 N CB -1.333 37.156 38.487 0.002 0.000 1.071 16 N HN 1.708 nan 8.380 nan 0.000 0.555 17 G N -3.075 105.727 108.800 0.004 0.000 2.179 17 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.220 17 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.220 17 G C 0.866 175.768 174.900 0.004 0.000 0.990 17 G CA 0.887 45.989 45.100 0.004 0.000 0.646 17 G HN 1.377 nan 8.290 nan 0.000 0.517 18 S N 0.083 115.785 115.700 0.004 0.000 2.461 18 S HA 0.371 4.841 4.470 -0.000 0.000 0.228 18 S C 2.399 177.001 174.600 0.004 0.000 1.005 18 S CA 1.653 59.855 58.200 0.003 0.000 0.942 18 S CB -0.056 63.146 63.200 0.003 0.000 0.776 18 S HN 2.379 nan 8.310 nan 0.000 0.514 19 G N 1.121 109.923 108.800 0.004 0.000 2.168 19 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.263 19 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.263 19 G C 0.073 174.975 174.900 0.004 0.000 0.977 19 G CA 0.245 45.348 45.100 0.004 0.000 0.659 19 G HN 0.555 nan 8.290 nan 0.000 0.533 20 R N 0.098 120.600 120.500 0.003 0.000 2.621 20 R HA 0.548 4.888 4.340 -0.000 0.000 0.292 20 R C -0.798 175.504 176.300 0.003 0.000 0.969 20 R CA -0.677 55.425 56.100 0.003 0.000 0.887 20 R CB 1.813 32.115 30.300 0.003 0.000 1.180 20 R HN 0.407 nan 8.270 nan 0.000 0.450 21 E N 2.737 122.938 120.200 0.003 0.000 2.873 21 E HA 0.097 4.447 4.350 -0.000 0.000 0.232 21 E C -0.742 175.860 176.600 0.002 0.000 1.123 21 E CA -0.366 56.036 56.400 0.002 0.000 0.809 21 E CB 0.703 30.405 29.700 0.002 0.000 1.366 21 E HN 0.300 nan 8.360 nan 0.000 0.400 22 E N 3.183 123.385 120.200 0.002 0.000 2.568 22 E HA -0.043 4.307 4.350 -0.000 0.000 0.262 22 E C -1.461 175.140 176.600 0.002 0.000 0.961 22 E CA -0.666 55.735 56.400 0.002 0.000 0.945 22 E CB 0.547 30.248 29.700 0.002 0.000 0.924 22 E HN 0.508 nan 8.360 nan 0.000 0.467 23 P HA 0.181 nan 4.420 nan 0.000 0.256 23 P C -0.137 177.164 177.300 0.002 0.000 1.384 23 P CA 0.200 63.301 63.100 0.002 0.000 0.879 23 P CB 0.687 32.388 31.700 0.002 0.000 1.403 24 E N 0.761 120.962 120.200 0.002 0.000 2.339 24 E HA 0.512 4.862 4.350 -0.000 0.000 0.262 24 E C -2.670 173.931 176.600 0.003 0.000 0.934 24 E CA -2.738 53.663 56.400 0.002 0.000 0.802 24 E CB 1.279 30.980 29.700 0.002 0.000 1.275 24 E HN -0.097 nan 8.360 nan 0.000 0.427 25 P HA 0.012 nan 4.420 nan 0.000 0.271 25 P C -0.485 176.817 177.300 0.003 0.000 1.233 25 P CA -0.379 62.723 63.100 0.003 0.000 0.789 25 P CB 0.427 32.130 31.700 0.004 0.000 0.951 26 C N 3.787 123.089 119.300 0.004 0.000 2.629 26 C HA 0.198 4.658 4.460 -0.000 0.000 0.410 26 C C -1.133 173.860 174.990 0.004 0.000 1.339 26 C CA -1.280 57.741 59.018 0.004 0.000 1.810 26 C CB -0.787 26.956 27.740 0.004 0.000 2.549 26 C HN 0.479 nan 8.230 nan 0.000 0.589 27 P HA -0.043 nan 4.420 nan 0.000 0.222 27 P C 1.182 178.485 177.300 0.004 0.000 1.153 27 P CA 1.319 64.421 63.100 0.004 0.000 0.798 27 P CB 0.017 31.719 31.700 0.003 0.000 0.796 28 K N -0.242 120.160 120.400 0.004 0.000 2.167 28 K HA -0.006 4.314 4.320 -0.000 0.000 0.203 28 K C 1.690 178.293 176.600 0.005 0.000 1.052 28 K CA 1.341 57.631 56.287 0.004 0.000 0.956 28 K CB -1.128 31.374 32.500 0.004 0.000 0.735 28 K HN 0.319 nan 8.250 nan 0.000 0.451 29 C N -0.001 119.302 119.300 0.006 0.000 2.881 29 C HA 0.464 4.924 4.460 -0.000 0.000 0.290 29 C C 0.735 175.729 174.990 0.007 0.000 1.362 29 C CA -0.930 58.092 59.018 0.007 0.000 1.757 29 C CB -1.417 26.327 27.740 0.007 0.000 2.265 29 C HN 0.383 nan 8.230 nan 0.000 0.600 30 L N 1.502 122.729 121.223 0.007 0.000 3.965 30 L HA -0.210 4.130 4.340 -0.000 0.000 0.476 30 L C 1.531 178.405 176.870 0.007 0.000 1.201 30 L CA 0.976 55.820 54.840 0.007 0.000 0.710 30 L CB -2.251 39.813 42.059 0.008 0.000 1.509 30 L HN 0.929 nan 8.230 nan 0.000 0.815 31 G N -0.884 107.919 108.800 0.006 0.000 2.212 31 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.266 31 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.266 31 G C 1.000 175.904 174.900 0.006 0.000 0.978 31 G CA 0.649 45.753 45.100 0.006 0.000 0.632 31 G HN 0.540 nan 8.290 nan 0.000 0.537 32 K N 0.011 120.416 120.400 0.007 0.000 2.305 32 K HA 0.331 4.651 4.320 -0.000 0.000 0.199 32 K C 2.115 178.720 176.600 0.007 0.000 1.047 32 K CA 0.836 57.127 56.287 0.008 0.000 0.976 32 K CB -0.016 32.489 32.500 0.009 0.000 0.765 32 K HN 1.289 nan 8.250 nan 0.000 0.474 33 G N 1.299 110.103 108.800 0.006 0.000 2.199 33 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 33 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 33 G C 0.142 175.046 174.900 0.006 0.000 0.982 33 G CA 0.359 45.462 45.100 0.006 0.000 0.632 33 G HN 0.271 nan 8.290 nan 0.000 0.529 34 V N -1.174 118.744 119.914 0.007 0.000 3.078 34 V HA 0.917 5.037 4.120 -0.000 0.000 0.311 34 V C 0.053 176.152 176.094 0.008 0.000 1.138 34 V CA -0.977 61.327 62.300 0.008 0.000 1.007 34 V CB 2.112 33.940 31.823 0.008 0.000 1.045 34 V HN 1.209 nan 8.190 nan 0.000 0.432 35 I N 0.137 120.712 120.570 0.008 0.000 2.846 35 I HA 0.695 4.865 4.170 -0.000 0.000 0.307 35 I C -0.625 175.498 176.117 0.011 0.000 1.053 35 I CA -1.131 60.175 61.300 0.009 0.000 1.050 35 I CB 2.037 40.042 38.000 0.007 0.000 1.239 35 I HN 0.640 nan 8.210 nan 0.000 0.439 36 L N 3.084 124.314 121.223 0.013 0.000 2.417 36 L HA 0.367 4.707 4.340 -0.000 0.000 0.268 36 L C 0.836 177.713 176.870 0.012 0.000 1.158 36 L CA -0.426 54.423 54.840 0.015 0.000 0.819 36 L CB 1.156 43.228 42.059 0.021 0.000 1.112 36 L HN 0.836 nan 8.230 nan 0.000 0.458 37 T N -1.104 113.457 114.554 0.012 0.000 2.847 37 T HA 0.380 4.730 4.350 -0.000 0.000 0.279 37 T C 1.195 175.901 174.700 0.009 0.000 0.984 37 T CA -0.194 61.911 62.100 0.008 0.000 0.988 37 T CB 1.549 70.421 68.868 0.007 0.000 1.040 37 T HN 0.629 nan 8.240 nan 0.000 0.528 38 A N 0.293 123.116 122.820 0.005 0.000 1.948 38 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 38 A C 2.363 179.953 177.584 0.010 0.000 1.177 38 A CA 2.243 54.282 52.037 0.004 0.000 0.636 38 A CB -1.234 17.765 19.000 -0.002 0.000 0.815 38 A HN 0.893 nan 8.150 nan 0.000 0.449 39 Q N -0.277 119.529 119.800 0.009 0.000 2.083 39 Q HA 0.029 4.369 4.340 -0.000 0.000 0.198 39 Q C 1.941 177.955 176.000 0.024 0.000 0.969 39 Q CA 2.091 57.901 55.803 0.011 0.000 0.838 39 Q CB -0.963 27.778 28.738 0.005 0.000 0.900 39 Q HN 0.456 nan 8.270 nan 0.000 0.436 40 G N -0.312 108.503 108.800 0.025 0.000 2.402 40 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 40 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 40 G C 1.591 176.522 174.900 0.052 0.000 1.162 40 G CA 1.147 46.268 45.100 0.035 0.000 0.777 40 G HN 0.543 nan 8.290 nan 0.000 0.539 41 S N 0.074 115.802 115.700 0.046 0.000 2.383 41 S HA -0.104 4.366 4.470 -0.000 0.000 0.227 41 S C 2.229 176.891 174.600 0.103 0.000 1.026 41 S CA 1.945 60.183 58.200 0.062 0.000 0.981 41 S CB -0.768 62.452 63.200 0.034 0.000 0.818 41 S HN 0.237 nan 8.310 nan 0.000 0.472 42 T N 3.295 117.899 114.554 0.082 0.000 2.652 42 T HA 0.033 4.383 4.350 -0.000 0.000 0.267 42 T C 1.723 176.530 174.700 0.178 0.000 1.039 42 T CA 1.725 63.893 62.100 0.113 0.000 1.153 42 T CB -0.597 68.303 68.868 0.053 0.000 0.863 42 T HN 0.339 nan 8.240 nan 0.000 0.428 43 L N 0.195 121.495 121.223 0.128 0.000 2.017 43 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 43 L C 2.495 179.483 176.870 0.197 0.000 1.073 43 L CA 0.814 55.748 54.840 0.157 0.000 0.745 43 L CB -0.629 41.484 42.059 0.090 0.000 0.894 43 L HN 0.214 nan 8.230 nan 0.000 0.432 44 L N -0.552 120.758 121.223 0.143 0.000 1.994 44 L HA -0.277 4.063 4.340 -0.000 0.000 0.208 44 L C 2.730 179.677 176.870 0.130 0.000 1.071 44 L CA 1.878 56.786 54.840 0.114 0.000 0.745 44 L CB -0.916 41.195 42.059 0.087 0.000 0.892 44 L HN 0.284 nan 8.230 nan 0.000 0.431 45 H N -1.283 117.837 119.070 0.082 0.000 2.352 45 H HA -0.286 4.271 4.556 0.000 0.000 0.299 45 H C 2.174 177.559 175.328 0.095 0.000 1.097 45 H CA 2.423 58.513 56.048 0.070 0.000 1.311 45 H CB -0.337 29.470 29.762 0.074 0.000 1.377 45 H HN 0.499 nan 8.280 nan 0.000 0.504 46 F N 1.071 121.040 119.950 0.031 0.000 2.102 46 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 46 F C 2.365 178.188 175.800 0.039 0.000 1.105 46 F CA 1.168 59.196 58.000 0.046 0.000 1.239 46 F CB -0.251 38.812 39.000 0.105 0.000 0.991 46 F HN 0.064 nan 8.300 nan 0.000 0.474 47 I N 1.068 121.587 120.570 -0.085 0.000 2.179 47 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 47 I C 2.183 178.148 176.117 -0.255 0.000 1.088 47 I CA 1.527 62.706 61.300 -0.200 0.000 1.357 47 I CB -1.354 36.627 38.000 -0.031 0.000 1.051 47 I HN 0.241 nan 8.210 nan 0.000 0.409 48 K N 0.600 120.881 120.400 -0.198 0.000 2.148 48 K HA -0.192 4.128 4.320 -0.000 0.000 0.204 48 K C 2.043 178.467 176.600 -0.294 0.000 1.050 48 K CA 0.906 57.071 56.287 -0.204 0.000 0.942 48 K CB -0.128 32.300 32.500 -0.120 0.000 0.724 48 K HN 0.250 nan 8.250 nan 0.000 0.446 49 K N 0.475 120.613 120.400 -0.435 0.000 2.211 49 K HA -0.134 4.186 4.320 -0.000 0.000 0.203 49 K C 1.178 177.376 176.600 -0.671 0.000 1.050 49 K CA 1.184 57.119 56.287 -0.587 0.000 0.945 49 K CB 0.188 32.229 32.500 -0.764 0.000 0.732 49 K HN 0.291 nan 8.250 nan 0.000 0.451 50 H N -1.019 117.803 119.070 -0.413 0.000 3.058 50 H HA 0.093 4.649 4.556 -0.000 0.000 0.266 50 H C 1.547 176.686 175.328 -0.315 0.000 1.135 50 H CA -0.036 55.797 56.048 -0.358 0.000 1.174 50 H CB 0.535 30.003 29.762 -0.490 0.000 1.581 50 H HN 0.167 nan 8.280 nan 0.000 0.553 51 I N 1.101 121.498 120.570 -0.289 0.000 2.454 51 I HA -0.235 3.934 4.170 -0.000 0.000 0.254 51 I C 1.264 177.133 176.117 -0.413 0.000 1.156 51 I CA 1.307 62.376 61.300 -0.385 0.000 1.433 51 I CB 0.118 37.840 38.000 -0.464 0.000 1.082 51 I HN 0.245 nan 8.210 nan 0.000 0.432 52 H N 0.734 119.767 119.070 -0.063 0.000 2.549 52 H HA 0.282 4.838 4.556 -0.000 0.000 0.279 52 H C 0.385 175.691 175.328 -0.037 0.000 1.018 52 H CA -0.218 55.802 56.048 -0.046 0.000 1.175 52 H CB -0.146 29.588 29.762 -0.047 0.000 1.485 52 H HN 0.457 nan 8.280 nan 0.000 0.543 53 E N 0.000 120.220 120.200 0.033 0.000 0.000 53 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 53 E CA 0.000 56.418 56.400 0.030 0.000 0.000 53 E CB 0.000 29.719 29.700 0.032 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000