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 1zij_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKXYHLE NEVARLKKLV GER 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 M N 1.999 121.598 119.600 -0.001 0.000 2.108 2 M HA -0.163 4.317 4.480 0.000 0.000 0.257 2 M C 1.825 178.124 176.300 -0.002 0.000 1.071 2 M CA 2.046 57.346 55.300 -0.001 0.000 1.093 2 M CB -0.087 32.512 32.600 -0.001 0.000 1.345 2 M HN 0.082 nan 8.290 nan 0.000 0.403 3 K N -0.507 119.892 120.400 -0.002 0.000 2.097 3 K HA -0.151 4.170 4.320 0.000 0.000 0.205 3 K C 1.826 178.425 176.600 -0.002 0.000 1.050 3 K CA 1.572 57.858 56.287 -0.002 0.000 0.938 3 K CB -0.076 32.422 32.500 -0.003 0.000 0.718 3 K HN 0.559 nan 8.250 nan 0.000 0.442 4 Q N -0.170 119.630 119.800 -0.001 0.000 2.046 4 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 4 Q C 1.961 177.961 176.000 -0.000 0.000 0.975 4 Q CA 1.244 57.047 55.803 -0.001 0.000 0.836 4 Q CB -0.274 28.464 28.738 -0.000 0.000 0.896 4 Q HN 0.203 nan 8.270 nan 0.000 0.428 5 L N 1.620 122.843 121.223 0.000 0.000 1.961 5 L HA -0.185 4.155 4.340 0.000 0.000 0.210 5 L C 1.927 178.798 176.870 0.000 0.000 1.072 5 L CA 1.913 56.753 54.840 0.001 0.000 0.749 5 L CB -0.762 41.297 42.059 0.001 0.000 0.889 5 L HN 0.175 nan 8.230 nan 0.000 0.432 6 E N -0.699 119.501 120.200 -0.001 0.000 2.171 6 E HA -0.260 4.090 4.350 0.000 0.000 0.197 6 E C 1.627 178.225 176.600 -0.002 0.000 0.997 6 E CA 1.456 57.855 56.400 -0.002 0.000 0.810 6 E CB -0.104 29.594 29.700 -0.003 0.000 0.738 6 E HN 0.543 nan 8.360 nan 0.000 0.467 7 D N -0.080 120.318 120.400 -0.002 0.000 2.249 7 D HA -0.032 4.608 4.640 0.000 0.000 0.205 7 D C 1.493 177.793 176.300 -0.001 0.000 0.962 7 D CA 0.712 54.710 54.000 -0.003 0.000 0.860 7 D CB 0.084 40.882 40.800 -0.003 0.000 0.955 7 D HN 0.020 nan 8.370 nan 0.000 0.505 8 K N 0.048 120.449 120.400 0.001 0.000 2.155 8 K HA -0.006 4.315 4.320 0.000 0.000 0.203 8 K C 1.768 178.371 176.600 0.006 0.000 1.052 8 K CA 0.372 56.661 56.287 0.004 0.000 0.948 8 K CB 0.314 32.817 32.500 0.004 0.000 0.728 8 K HN 0.001 nan 8.250 nan 0.000 0.448 9 V N 1.243 121.160 119.914 0.004 0.000 2.667 9 V HA -0.155 3.965 4.120 0.000 0.000 0.252 9 V C 2.170 178.267 176.094 0.005 0.000 1.065 9 V CA 1.450 63.754 62.300 0.005 0.000 1.083 9 V CB -0.246 31.579 31.823 0.003 0.000 0.692 9 V HN 0.349 nan 8.190 nan 0.000 0.468 10 E N 0.424 120.625 120.200 0.001 0.000 2.122 10 E HA -0.207 4.144 4.350 0.000 0.000 0.190 10 E C 2.207 178.809 176.600 0.004 0.000 0.977 10 E CA 0.921 57.320 56.400 -0.002 0.000 0.820 10 E CB 0.144 29.839 29.700 -0.009 0.000 0.770 10 E HN 0.724 nan 8.360 nan 0.000 0.462 11 E N 0.644 120.848 120.200 0.006 0.000 2.070 11 E HA -0.211 4.139 4.350 0.000 0.000 0.197 11 E C 2.372 178.986 176.600 0.023 0.000 1.004 11 E CA 1.196 57.603 56.400 0.011 0.000 0.805 11 E CB -0.082 29.623 29.700 0.008 0.000 0.744 11 E HN 0.266 nan 8.360 nan 0.000 0.451 12 L N 0.541 121.778 121.223 0.023 0.000 2.012 12 L HA -0.231 4.110 4.340 0.000 0.000 0.210 12 L C 2.689 179.586 176.870 0.046 0.000 1.073 12 L CA 0.973 55.832 54.840 0.032 0.000 0.748 12 L CB -0.458 41.615 42.059 0.024 0.000 0.891 12 L HN 0.292 nan 8.230 nan 0.000 0.431 13 L N -0.976 120.269 121.223 0.037 0.000 2.083 13 L HA -0.226 4.114 4.340 0.000 0.000 0.209 13 L C 2.878 179.793 176.870 0.076 0.000 1.083 13 L CA 1.288 56.154 54.840 0.044 0.000 0.752 13 L CB -0.495 41.571 42.059 0.011 0.000 0.899 13 L HN 0.311 nan 8.230 nan 0.000 0.433 14 S N -0.212 115.524 115.700 0.061 0.000 2.354 14 S HA -0.135 4.336 4.470 0.000 0.000 0.219 14 S C 1.241 175.942 174.600 0.167 0.000 1.035 14 S CA 0.944 59.197 58.200 0.088 0.000 1.037 14 S CB -0.015 63.209 63.200 0.041 0.000 0.956 14 S HN 0.204 nan 8.310 nan 0.000 0.428 18 H N 1.512 120.594 119.070 0.021 0.000 2.267 18 H HA -0.114 4.443 4.556 0.001 0.000 0.297 18 H C 1.913 177.179 175.328 -0.103 0.000 1.080 18 H CA 3.001 59.005 56.048 -0.074 0.000 1.278 18 H CB -0.517 29.259 29.762 0.025 0.000 1.365 18 H HN 0.421 nan 8.280 nan 0.000 0.489 19 L N 0.081 121.219 121.223 -0.142 0.000 2.021 19 L HA -0.239 4.101 4.340 0.000 0.000 0.215 19 L C 2.649 179.418 176.870 -0.168 0.000 1.074 19 L CA 2.036 56.770 54.840 -0.178 0.000 0.760 19 L CB -0.511 41.524 42.059 -0.040 0.000 0.889 19 L HN 0.456 nan 8.230 nan 0.000 0.433 20 E N -0.271 119.852 120.200 -0.128 0.000 2.085 20 E HA -0.209 4.141 4.350 0.000 0.000 0.194 20 E C 1.991 178.490 176.600 -0.169 0.000 0.994 20 E CA 1.300 57.629 56.400 -0.119 0.000 0.801 20 E CB 0.047 29.695 29.700 -0.086 0.000 0.743 20 E HN 0.456 nan 8.360 nan 0.000 0.453 21 N N 0.626 119.171 118.700 -0.258 0.000 2.080 21 N HA -0.150 4.590 4.740 0.000 0.000 0.189 21 N C 1.621 177.008 175.510 -0.205 0.000 1.036 21 N CA 0.909 53.804 53.050 -0.258 0.000 0.846 21 N CB -0.282 37.993 38.487 -0.353 0.000 1.015 21 N HN 0.145 nan 8.380 nan 0.000 0.423 22 E N 0.881 120.925 120.200 -0.260 0.000 2.070 22 E HA -0.110 4.241 4.350 0.000 0.000 0.197 22 E C 2.174 178.688 176.600 -0.144 0.000 1.004 22 E CA 0.662 56.929 56.400 -0.222 0.000 0.805 22 E CB -0.526 28.988 29.700 -0.311 0.000 0.744 22 E HN 0.102 nan 8.360 nan 0.000 0.451 23 V N 1.632 121.465 119.914 -0.134 0.000 2.343 23 V HA -0.277 3.843 4.120 0.000 0.000 0.247 23 V C 2.473 178.522 176.094 -0.075 0.000 1.051 23 V CA 1.833 64.079 62.300 -0.090 0.000 1.036 23 V CB -0.871 30.907 31.823 -0.076 0.000 0.654 23 V HN 0.276 nan 8.190 nan 0.000 0.451 24 A N -0.375 122.395 122.820 -0.083 0.000 1.908 24 A HA -0.283 4.037 4.320 0.000 0.000 0.218 24 A C 2.421 179.971 177.584 -0.057 0.000 1.181 24 A CA 2.195 54.192 52.037 -0.066 0.000 0.627 24 A CB -0.578 18.378 19.000 -0.073 0.000 0.818 24 A HN 0.474 nan 8.150 nan 0.000 0.445 25 R N -0.673 119.787 120.500 -0.066 0.000 2.075 25 R HA 0.022 4.362 4.340 0.000 0.000 0.232 25 R C 2.051 178.325 176.300 -0.044 0.000 1.126 25 R CA 1.109 57.177 56.100 -0.054 0.000 0.963 25 R CB -0.344 29.919 30.300 -0.061 0.000 0.858 25 R HN 0.537 nan 8.270 nan 0.000 0.435 26 L N 0.621 121.814 121.223 -0.050 0.000 2.127 26 L HA -0.205 4.135 4.340 0.000 0.000 0.211 26 L C 1.948 178.799 176.870 -0.032 0.000 1.089 26 L CA 1.581 56.396 54.840 -0.041 0.000 0.757 26 L CB -0.158 41.873 42.059 -0.046 0.000 0.899 26 L HN 0.210 nan 8.230 nan 0.000 0.434 27 K N -0.576 119.804 120.400 -0.034 0.000 2.305 27 K HA -0.083 4.237 4.320 0.000 0.000 0.199 27 K C 1.955 178.542 176.600 -0.023 0.000 1.047 27 K CA 0.566 56.837 56.287 -0.027 0.000 0.976 27 K CB 0.245 32.729 32.500 -0.026 0.000 0.765 27 K HN 0.202 nan 8.250 nan 0.000 0.474 28 K N 0.491 120.877 120.400 -0.024 0.000 2.137 28 K HA 0.074 4.394 4.320 0.000 0.000 0.202 28 K C 1.676 178.266 176.600 -0.017 0.000 1.052 28 K CA 0.623 56.898 56.287 -0.020 0.000 0.961 28 K CB 0.148 32.636 32.500 -0.020 0.000 0.741 28 K HN 0.000 nan 8.250 nan 0.000 0.452 29 L N 0.546 121.757 121.223 -0.019 0.000 2.265 29 L HA -0.110 4.230 4.340 0.000 0.000 0.215 29 L C 1.587 178.448 176.870 -0.014 0.000 1.117 29 L CA 0.752 55.582 54.840 -0.017 0.000 0.782 29 L CB -0.046 42.002 42.059 -0.019 0.000 0.914 29 L HN -0.000 nan 8.230 nan 0.000 0.441 30 V N -1.187 118.718 119.914 -0.015 0.000 3.477 30 V HA 0.277 4.397 4.120 0.000 0.000 0.297 30 V C 1.439 177.526 176.094 -0.011 0.000 1.433 30 V CA 0.811 63.103 62.300 -0.013 0.000 1.052 30 V CB 0.674 32.489 31.823 -0.014 0.000 0.895 30 V HN 0.590 nan 8.190 nan 0.000 0.438 31 G N 0.683 109.475 108.800 -0.012 0.000 2.179 31 G HA2 -0.211 3.749 3.960 0.000 0.000 0.260 31 G HA3 -0.211 3.749 3.960 0.000 0.000 0.260 31 G C 0.101 174.995 174.900 -0.011 0.000 0.977 31 G CA 0.208 45.302 45.100 -0.010 0.000 0.641 31 G HN 0.479 nan 8.290 nan 0.000 0.533 32 E N 0.806 120.999 120.200 -0.012 0.000 2.366 32 E HA 0.505 4.856 4.350 0.000 0.000 0.266 32 E C 0.960 177.552 176.600 -0.013 0.000 1.051 32 E CA 0.124 56.517 56.400 -0.012 0.000 0.884 32 E CB 0.797 30.489 29.700 -0.013 0.000 1.006 32 E HN 0.777 nan 8.360 nan 0.000 0.417 33 R N 0.000 120.493 120.500 -0.011 0.000 2.786 33 R HA 0.000 4.340 4.340 0.000 0.000 0.208 33 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 33 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 33 R HN 0.000 nan 8.270 nan 0.000 0.535