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 2zta_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKNYHLE NEVARLKKLV G 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 0.000 176.299 176.300 -0.002 0.000 0.893 1 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 1 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 2 M N 1.744 121.343 119.600 -0.002 0.000 2.082 2 M HA -0.223 4.258 4.480 0.001 0.000 0.258 2 M C 1.885 178.184 176.300 -0.002 0.000 1.069 2 M CA 2.277 57.575 55.300 -0.002 0.000 1.102 2 M CB -0.072 32.528 32.600 -0.001 0.000 1.336 2 M HN 0.526 nan 8.290 nan 0.000 0.404 3 K N -0.538 119.861 120.400 -0.002 0.000 1.978 3 K HA -0.221 4.100 4.320 0.001 0.000 0.214 3 K C 2.077 178.675 176.600 -0.002 0.000 1.049 3 K CA 1.633 57.919 56.287 -0.002 0.000 0.939 3 K CB -0.168 32.332 32.500 -0.001 0.000 0.721 3 K HN 0.296 nan 8.250 nan 0.000 0.441 4 Q N 0.493 120.291 119.800 -0.003 0.000 2.133 4 Q HA -0.204 4.137 4.340 0.001 0.000 0.208 4 Q C 2.222 178.219 176.000 -0.005 0.000 0.991 4 Q CA 1.566 57.366 55.803 -0.004 0.000 0.867 4 Q CB -0.230 28.506 28.738 -0.004 0.000 0.911 4 Q HN 0.392 nan 8.270 nan 0.000 0.417 5 L N 0.142 121.363 121.223 -0.005 0.000 2.109 5 L HA -0.160 4.180 4.340 0.001 0.000 0.207 5 L C 2.291 179.157 176.870 -0.007 0.000 1.086 5 L CA 0.934 55.771 54.840 -0.006 0.000 0.760 5 L CB -0.275 41.780 42.059 -0.006 0.000 0.910 5 L HN 0.205 nan 8.230 nan 0.000 0.437 6 E N 0.050 120.246 120.200 -0.005 0.000 2.058 6 E HA -0.238 4.113 4.350 0.001 0.000 0.194 6 E C 1.736 178.332 176.600 -0.006 0.000 0.997 6 E CA 1.415 57.812 56.400 -0.005 0.000 0.801 6 E CB -0.057 29.642 29.700 -0.002 0.000 0.746 6 E HN 0.439 nan 8.360 nan 0.000 0.450 7 D N 0.500 120.897 120.400 -0.005 0.000 2.123 7 D HA -0.168 4.472 4.640 0.001 0.000 0.196 7 D C 1.853 178.148 176.300 -0.009 0.000 0.992 7 D CA 1.122 55.119 54.000 -0.005 0.000 0.833 7 D CB -0.134 40.664 40.800 -0.004 0.000 0.954 7 D HN -0.041 nan 8.370 nan 0.000 0.455 8 K N 0.629 121.023 120.400 -0.010 0.000 2.057 8 K HA -0.088 4.233 4.320 0.001 0.000 0.207 8 K C 1.938 178.526 176.600 -0.020 0.000 1.049 8 K CA 0.638 56.917 56.287 -0.014 0.000 0.931 8 K CB -0.311 32.182 32.500 -0.012 0.000 0.714 8 K HN -0.061 nan 8.250 nan 0.000 0.440 9 V N 1.338 121.240 119.914 -0.020 0.000 2.295 9 V HA -0.267 3.854 4.120 0.001 0.000 0.246 9 V C 1.987 178.058 176.094 -0.037 0.000 1.049 9 V CA 2.234 64.516 62.300 -0.029 0.000 1.024 9 V CB -0.491 31.318 31.823 -0.024 0.000 0.648 9 V HN 0.420 nan 8.190 nan 0.000 0.447 10 E N -0.180 120.007 120.200 -0.023 0.000 2.110 10 E HA -0.279 4.072 4.350 0.001 0.000 0.193 10 E C 2.263 178.851 176.600 -0.019 0.000 0.988 10 E CA 1.456 57.846 56.400 -0.016 0.000 0.804 10 E CB -0.153 29.546 29.700 -0.001 0.000 0.745 10 E HN 0.749 nan 8.360 nan 0.000 0.458 11 E N 1.071 121.260 120.200 -0.018 0.000 2.072 11 E HA -0.183 4.168 4.350 0.001 0.000 0.191 11 E C 2.133 178.715 176.600 -0.029 0.000 0.985 11 E CA 0.690 57.081 56.400 -0.016 0.000 0.801 11 E CB 0.000 29.693 29.700 -0.013 0.000 0.750 11 E HN 0.213 nan 8.360 nan 0.000 0.452 12 L N 0.572 121.769 121.223 -0.042 0.000 2.093 12 L HA -0.146 4.194 4.340 0.001 0.000 0.208 12 L C 2.672 179.480 176.870 -0.104 0.000 1.085 12 L CA 0.408 55.214 54.840 -0.057 0.000 0.755 12 L CB -0.327 41.701 42.059 -0.052 0.000 0.904 12 L HN 0.262 nan 8.230 nan 0.000 0.435 13 L N -0.856 120.282 121.223 -0.143 0.000 2.046 13 L HA -0.217 4.124 4.340 0.001 0.000 0.208 13 L C 2.720 179.392 176.870 -0.330 0.000 1.077 13 L CA 1.883 56.541 54.840 -0.303 0.000 0.747 13 L CB -0.558 41.343 42.059 -0.263 0.000 0.896 13 L HN 0.156 nan 8.230 nan 0.000 0.432 14 S N -0.835 114.807 115.700 -0.097 0.000 2.359 14 S HA -0.230 4.241 4.470 0.001 0.000 0.224 14 S C 2.060 176.701 174.600 0.068 0.000 1.035 14 S CA 1.631 59.858 58.200 0.044 0.000 1.018 14 S CB -0.208 63.019 63.200 0.046 0.000 0.876 14 S HN 0.518 nan 8.310 nan 0.000 0.448 15 K N 0.694 121.108 120.400 0.024 0.000 2.057 15 K HA -0.054 4.267 4.320 0.001 0.000 0.207 15 K C 1.977 178.625 176.600 0.079 0.000 1.049 15 K CA 1.457 57.783 56.287 0.065 0.000 0.931 15 K CB -0.376 32.143 32.500 0.032 0.000 0.714 15 K HN 0.318 nan 8.250 nan 0.000 0.440 16 N N 0.577 119.263 118.700 -0.022 0.000 2.069 16 N HA -0.176 4.565 4.740 0.001 0.000 0.191 16 N C 1.756 177.300 175.510 0.057 0.000 1.031 16 N CA 1.321 54.345 53.050 -0.044 0.000 0.852 16 N CB -0.563 37.843 38.487 -0.134 0.000 1.018 16 N HN 0.189 nan 8.380 nan 0.000 0.423 17 Y N 1.159 121.480 120.300 0.036 0.000 2.207 17 Y HA -0.161 4.389 4.550 0.001 0.000 0.287 17 Y C 2.599 178.518 175.900 0.031 0.000 1.156 17 Y CA 0.809 58.926 58.100 0.028 0.000 1.182 17 Y CB -1.131 37.349 38.460 0.035 0.000 0.979 17 Y HN 0.405 nan 8.280 nan 0.000 0.521 18 H N 0.007 119.176 119.070 0.164 0.000 2.319 18 H HA -0.144 4.412 4.556 0.001 0.000 0.299 18 H C 2.043 177.411 175.328 0.066 0.000 1.092 18 H CA 1.830 57.931 56.048 0.088 0.000 1.302 18 H CB -0.212 29.584 29.762 0.057 0.000 1.373 18 H HN 0.308 nan 8.280 nan 0.000 0.497 19 L N 0.496 121.676 121.223 -0.071 0.000 2.141 19 L HA -0.122 4.218 4.340 0.001 0.000 0.209 19 L C 2.591 179.407 176.870 -0.089 0.000 1.094 19 L CA 1.168 55.937 54.840 -0.117 0.000 0.763 19 L CB -0.258 41.798 42.059 -0.004 0.000 0.908 19 L HN 0.306 nan 8.230 nan 0.000 0.437 20 E N -0.173 120.021 120.200 -0.010 0.000 2.152 20 E HA -0.158 4.193 4.350 0.001 0.000 0.192 20 E C 1.871 178.450 176.600 -0.034 0.000 0.983 20 E CA 0.695 57.100 56.400 0.009 0.000 0.818 20 E CB 0.025 29.779 29.700 0.090 0.000 0.758 20 E HN 0.440 nan 8.360 nan 0.000 0.467 21 N N 1.035 119.695 118.700 -0.067 0.000 2.084 21 N HA -0.163 4.578 4.740 0.001 0.000 0.190 21 N C 1.623 177.064 175.510 -0.116 0.000 1.030 21 N CA 0.912 53.912 53.050 -0.085 0.000 0.849 21 N CB -0.202 38.241 38.487 -0.073 0.000 1.012 21 N HN 0.145 nan 8.380 nan 0.000 0.423 22 E N 0.736 120.811 120.200 -0.209 0.000 2.070 22 E HA -0.107 4.244 4.350 0.001 0.000 0.197 22 E C 2.119 178.670 176.600 -0.083 0.000 1.004 22 E CA 0.631 56.934 56.400 -0.161 0.000 0.805 22 E CB -0.441 29.130 29.700 -0.215 0.000 0.744 22 E HN 0.119 nan 8.360 nan 0.000 0.451 23 V N 1.397 121.268 119.914 -0.070 0.000 2.392 23 V HA -0.257 3.864 4.120 0.001 0.000 0.249 23 V C 2.364 178.441 176.094 -0.029 0.000 1.059 23 V CA 1.810 64.087 62.300 -0.038 0.000 1.051 23 V CB -0.728 31.080 31.823 -0.026 0.000 0.658 23 V HN 0.263 nan 8.190 nan 0.000 0.455 24 A N -0.209 122.592 122.820 -0.032 0.000 2.016 24 A HA -0.135 4.185 4.320 0.001 0.000 0.217 24 A C 2.428 179.999 177.584 -0.022 0.000 1.162 24 A CA 1.407 53.429 52.037 -0.024 0.000 0.662 24 A CB -0.423 18.562 19.000 -0.026 0.000 0.812 24 A HN 0.479 nan 8.150 nan 0.000 0.450 25 R N -0.166 120.317 120.500 -0.028 0.000 2.093 25 R HA 0.048 4.389 4.340 0.001 0.000 0.224 25 R C 1.557 177.847 176.300 -0.017 0.000 1.101 25 R CA 1.202 57.289 56.100 -0.022 0.000 0.979 25 R CB -0.340 29.945 30.300 -0.025 0.000 0.877 25 R HN 0.458 nan 8.270 nan 0.000 0.441 26 L N 0.862 122.073 121.223 -0.020 0.000 2.291 26 L HA -0.029 4.311 4.340 0.001 0.000 0.214 26 L C 2.476 179.340 176.870 -0.011 0.000 1.120 26 L CA 1.117 55.948 54.840 -0.014 0.000 0.799 26 L CB -0.187 41.864 42.059 -0.014 0.000 0.925 26 L HN 0.078 nan 8.230 nan 0.000 0.446 27 K N 0.258 120.651 120.400 -0.012 0.000 2.057 27 K HA -0.193 4.128 4.320 0.001 0.000 0.206 27 K C 2.185 178.781 176.600 -0.008 0.000 1.050 27 K CA 1.084 57.366 56.287 -0.009 0.000 0.935 27 K CB -0.086 32.408 32.500 -0.010 0.000 0.715 27 K HN 0.160 nan 8.250 nan 0.000 0.439 28 K N 1.413 121.807 120.400 -0.009 0.000 2.097 28 K HA -0.125 4.196 4.320 0.001 0.000 0.206 28 K C 2.066 178.663 176.600 -0.006 0.000 1.049 28 K CA 0.943 57.225 56.287 -0.007 0.000 0.933 28 K CB -0.005 32.490 32.500 -0.008 0.000 0.717 28 K HN 0.095 nan 8.250 nan 0.000 0.442 29 L N 0.793 122.012 121.223 -0.006 0.000 2.046 29 L HA -0.180 4.161 4.340 0.001 0.000 0.208 29 L C 2.496 179.364 176.870 -0.003 0.000 1.077 29 L CA 1.093 55.931 54.840 -0.004 0.000 0.747 29 L CB -0.545 41.512 42.059 -0.004 0.000 0.896 29 L HN 0.063 nan 8.230 nan 0.000 0.432 30 V N -0.208 119.703 119.914 -0.004 0.000 2.287 30 V HA -0.142 3.979 4.120 0.001 0.000 0.248 30 V C 1.433 177.526 176.094 -0.003 0.000 1.053 30 V CA 1.631 63.929 62.300 -0.003 0.000 1.027 30 V CB -0.835 30.986 31.823 -0.004 0.000 0.646 30 V HN 0.502 nan 8.190 nan 0.000 0.447 31 G N 0.000 108.798 108.800 -0.003 0.000 5.446 31 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 31 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 31 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 31 G HN 0.000 nan 8.290 nan 0.000 0.925