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 3g71_1_2 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD RXXXRNHKRR HWRRNDTDE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 K N 1.641 122.040 120.400 -0.002 0.000 2.234 2 K HA 0.306 4.627 4.320 -0.000 0.000 0.277 2 K C 0.275 176.874 176.600 -0.002 0.000 1.038 2 K CA -0.587 55.698 56.287 -0.003 0.000 0.888 2 K CB 2.080 34.579 32.500 -0.002 0.000 1.091 2 K HN 0.800 nan 8.250 nan 0.000 0.467 3 K N 0.014 120.412 120.400 -0.003 0.000 2.118 3 K HA 0.345 4.665 4.320 -0.000 0.000 0.267 3 K C 0.260 176.859 176.600 -0.002 0.000 0.991 3 K CA -0.634 55.652 56.287 -0.002 0.000 0.916 3 K CB 1.139 33.637 32.500 -0.003 0.000 1.041 3 K HN 0.509 nan 8.250 nan 0.000 0.455 4 S N 0.991 116.691 115.700 -0.000 0.000 2.713 4 S HA 0.138 4.608 4.470 -0.000 0.000 0.277 4 S C 0.957 175.557 174.600 -0.000 0.000 1.168 4 S CA -0.685 57.515 58.200 -0.000 0.000 0.994 4 S CB 1.391 64.591 63.200 0.001 0.000 1.054 4 S HN 0.847 nan 8.310 nan 0.000 0.555 5 K N -0.102 120.298 120.400 -0.000 0.000 2.057 5 K HA -0.023 4.297 4.320 -0.000 0.000 0.206 5 K C 2.200 178.801 176.600 0.001 0.000 1.050 5 K CA 1.134 57.421 56.287 0.000 0.000 0.935 5 K CB -0.795 31.705 32.500 0.000 0.000 0.715 5 K HN 0.724 nan 8.250 nan 0.000 0.439 6 A N 0.338 123.159 122.820 0.002 0.000 1.930 6 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 6 A C 2.115 179.701 177.584 0.003 0.000 1.175 6 A CA 1.900 53.939 52.037 0.003 0.000 0.627 6 A CB -0.814 18.188 19.000 0.003 0.000 0.815 6 A HN 0.351 nan 8.150 nan 0.000 0.443 7 T N -0.428 114.128 114.554 0.003 0.000 2.788 7 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 7 T C 1.967 176.668 174.700 0.003 0.000 1.044 7 T CA 1.724 63.827 62.100 0.004 0.000 1.139 7 T CB -0.132 68.738 68.868 0.003 0.000 0.867 7 T HN 0.576 nan 8.240 nan 0.000 0.454 8 K N 0.855 121.256 120.400 0.001 0.000 2.097 8 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 8 K C 2.224 178.825 176.600 0.001 0.000 1.050 8 K CA 1.092 57.379 56.287 -0.000 0.000 0.938 8 K CB 0.043 32.542 32.500 -0.002 0.000 0.718 8 K HN 0.186 nan 8.250 nan 0.000 0.442 9 K N -0.007 120.394 120.400 0.002 0.000 2.097 9 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 9 K C 2.185 178.788 176.600 0.006 0.000 1.050 9 K CA 1.195 57.484 56.287 0.004 0.000 0.938 9 K CB 0.043 32.546 32.500 0.004 0.000 0.718 9 K HN 0.105 nan 8.250 nan 0.000 0.442 10 R N 0.534 121.038 120.500 0.006 0.000 2.073 10 R HA -0.014 4.326 4.340 -0.000 0.000 0.229 10 R C 2.302 178.607 176.300 0.009 0.000 1.120 10 R CA 0.974 57.078 56.100 0.008 0.000 0.967 10 R CB -0.297 30.008 30.300 0.008 0.000 0.862 10 R HN 0.124 nan 8.270 nan 0.000 0.436 11 L N 0.264 121.492 121.223 0.008 0.000 2.141 11 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 11 L C 2.623 179.497 176.870 0.007 0.000 1.094 11 L CA 1.029 55.874 54.840 0.008 0.000 0.763 11 L CB -0.476 41.586 42.059 0.005 0.000 0.908 11 L HN 0.254 nan 8.230 nan 0.000 0.437 12 A N 0.038 122.860 122.820 0.005 0.000 1.930 12 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 12 A C 2.389 179.978 177.584 0.007 0.000 1.175 12 A CA 1.896 53.935 52.037 0.004 0.000 0.627 12 A CB -0.369 18.633 19.000 0.003 0.000 0.815 12 A HN 0.330 nan 8.150 nan 0.000 0.443 13 K N -0.291 120.115 120.400 0.009 0.000 2.025 13 K HA -0.007 4.313 4.320 -0.000 0.000 0.207 13 K C 1.831 178.439 176.600 0.014 0.000 1.049 13 K CA 1.194 57.488 56.287 0.011 0.000 0.933 13 K CB -0.308 32.199 32.500 0.011 0.000 0.714 13 K HN 0.438 nan 8.250 nan 0.000 0.438 14 L N 0.975 122.207 121.223 0.015 0.000 2.191 14 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 14 L C 2.116 179.000 176.870 0.022 0.000 1.103 14 L CA 1.423 56.274 54.840 0.020 0.000 0.769 14 L CB -0.395 41.678 42.059 0.022 0.000 0.908 14 L HN 0.352 nan 8.230 nan 0.000 0.438 15 D N -0.267 120.144 120.400 0.018 0.000 2.149 15 D HA -0.197 4.443 4.640 -0.000 0.000 0.201 15 D C 1.948 178.259 176.300 0.017 0.000 0.972 15 D CA 1.042 55.053 54.000 0.019 0.000 0.835 15 D CB 0.005 40.810 40.800 0.010 0.000 0.966 15 D HN 0.179 nan 8.370 nan 0.000 0.476 16 N N -0.469 118.239 118.700 0.014 0.000 2.216 16 N HA -0.124 4.616 4.740 -0.000 0.000 0.183 16 N C 1.561 177.078 175.510 0.012 0.000 1.017 16 N CA 0.510 53.567 53.050 0.013 0.000 0.861 16 N CB 0.079 38.574 38.487 0.013 0.000 0.986 16 N HN 0.298 nan 8.380 nan 0.000 0.428 17 Q N 0.054 119.862 119.800 0.013 0.000 2.364 17 Q HA 0.007 4.347 4.340 -0.000 0.000 0.207 17 Q C 1.077 177.082 176.000 0.009 0.000 0.970 17 Q CA 0.538 56.347 55.803 0.010 0.000 0.888 17 Q CB -0.028 28.719 28.738 0.014 0.000 0.951 17 Q HN 0.354 nan 8.270 nan 0.000 0.469 18 N N 0.929 119.639 118.700 0.017 0.000 2.461 18 N HA -0.024 4.716 4.740 -0.000 0.000 0.188 18 N C -0.231 175.288 175.510 0.016 0.000 1.134 18 N CA 0.014 53.078 53.050 0.023 0.000 0.878 18 N CB 0.413 38.925 38.487 0.041 0.000 0.972 18 N HN 0.160 nan 8.380 nan 0.000 0.456 19 S N -0.130 115.572 115.700 0.005 0.000 2.617 19 S HA 0.279 4.749 4.470 -0.000 0.000 0.269 19 S C 0.343 174.928 174.600 -0.024 0.000 1.292 19 S CA -0.783 57.415 58.200 -0.003 0.000 1.010 19 S CB 2.217 65.416 63.200 -0.001 0.000 0.944 19 S HN 0.168 nan 8.310 nan 0.000 0.536 20 R N 0.189 120.670 120.500 -0.031 0.000 2.707 20 R HA 0.324 4.664 4.340 -0.000 0.000 0.270 20 R C -0.835 175.410 176.300 -0.091 0.000 1.083 20 R CA -0.516 55.549 56.100 -0.058 0.000 1.182 20 R CB 0.258 30.529 30.300 -0.048 0.000 1.084 20 R HN 0.612 nan 8.270 nan 0.000 0.528 21 V N 5.863 125.702 119.914 -0.125 0.000 2.439 21 V HA 0.121 4.241 4.120 -0.000 0.000 0.271 21 V C -1.616 174.346 176.094 -0.220 0.000 1.040 21 V CA -1.198 60.992 62.300 -0.184 0.000 1.002 21 V CB 0.472 32.182 31.823 -0.188 0.000 1.000 21 V HN 0.839 nan 8.190 nan 0.000 0.477 22 P HA -0.005 nan 4.420 nan 0.000 0.266 22 P C 0.814 177.906 177.300 -0.346 0.000 1.186 22 P CA 0.206 63.100 63.100 -0.343 0.000 0.767 22 P CB 0.806 32.186 31.700 -0.533 0.000 0.820 23 A N 4.020 126.757 122.820 -0.139 0.000 1.948 23 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 23 A C 2.002 179.595 177.584 0.015 0.000 1.177 23 A CA 1.713 53.729 52.037 -0.035 0.000 0.636 23 A CB -1.493 17.537 19.000 0.051 0.000 0.815 23 A HN 0.857 nan 8.150 nan 0.000 0.449 24 W N -0.589 120.710 121.300 -0.001 0.000 2.467 24 W HA 0.036 4.696 4.660 -0.000 0.000 0.275 24 W C 1.168 177.687 176.519 -0.000 0.000 1.239 24 W CA 1.074 58.419 57.345 -0.000 0.000 1.266 24 W CB -1.038 28.422 29.460 0.000 0.000 1.112 24 W HN 0.102 nan 8.180 nan 0.000 0.576 25 V N 2.269 121.957 119.914 -0.377 0.000 2.667 25 V HA -0.294 3.826 4.120 -0.000 0.000 0.252 25 V C 2.674 178.701 176.094 -0.112 0.000 1.065 25 V CA 1.666 63.768 62.300 -0.330 0.000 1.083 25 V CB -0.621 30.858 31.823 -0.572 0.000 0.692 25 V HN 0.050 nan 8.190 nan 0.000 0.468 26 M N -0.616 118.927 119.600 -0.094 0.000 2.175 26 M HA -0.042 4.438 4.480 -0.000 0.000 0.264 26 M C 2.103 178.408 176.300 0.008 0.000 1.063 26 M CA 1.748 57.022 55.300 -0.042 0.000 1.119 26 M CB -0.920 31.655 32.600 -0.042 0.000 1.377 26 M HN 0.303 nan 8.290 nan 0.000 0.415 27 L N -0.690 120.561 121.223 0.048 0.000 2.209 27 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 27 L C 2.560 179.478 176.870 0.080 0.000 1.094 27 L CA 0.766 55.648 54.840 0.069 0.000 0.790 27 L CB -0.554 41.563 42.059 0.096 0.000 0.932 27 L HN 0.278 nan 8.230 nan 0.000 0.447 28 K N 0.265 120.734 120.400 0.114 0.000 2.103 28 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 28 K C 1.987 178.630 176.600 0.073 0.000 1.052 28 K CA 1.748 58.108 56.287 0.121 0.000 0.945 28 K CB 0.104 32.732 32.500 0.214 0.000 0.722 28 K HN 0.357 nan 8.250 nan 0.000 0.443 29 T N -1.837 112.744 114.554 0.046 0.000 3.065 29 T HA 0.021 4.371 4.350 -0.000 0.000 0.252 29 T C -0.070 174.642 174.700 0.021 0.000 1.099 29 T CA 0.212 62.327 62.100 0.026 0.000 1.063 29 T CB -0.006 68.866 68.868 0.006 0.000 0.948 29 T HN 0.183 nan 8.240 nan 0.000 0.506 30 D N 2.058 122.471 120.400 0.023 0.000 2.705 30 D HA -0.148 4.492 4.640 -0.000 0.000 0.240 30 D C 0.211 176.517 176.300 0.010 0.000 1.137 30 D CA 0.961 54.972 54.000 0.018 0.000 0.677 30 D CB -1.213 39.599 40.800 0.019 0.000 1.049 30 D HN 0.715 nan 8.370 nan 0.000 0.427 36 N N 2.528 121.002 118.700 -0.376 0.000 2.469 36 N HA 0.086 4.826 4.740 -0.000 0.000 0.239 36 N C 0.116 175.466 175.510 -0.266 0.000 1.053 36 N CA 0.014 52.888 53.050 -0.293 0.000 0.937 36 N CB 0.603 39.004 38.487 -0.143 0.000 1.163 36 N HN 0.614 nan 8.380 nan 0.000 0.509 37 H N 1.483 120.542 119.070 -0.018 0.000 2.546 37 H HA 0.084 4.640 4.556 0.000 0.000 0.277 37 H C 0.461 175.783 175.328 -0.009 0.000 1.004 37 H CA 0.825 56.864 56.048 -0.014 0.000 1.231 37 H CB 0.631 30.385 29.762 -0.014 0.000 1.382 37 H HN 0.342 nan 8.280 nan 0.000 0.580 38 K N 1.158 121.596 120.400 0.063 0.000 2.681 38 K HA 0.157 4.477 4.320 -0.000 0.000 0.211 38 K C -0.190 176.426 176.600 0.027 0.000 1.075 38 K CA -0.226 56.088 56.287 0.045 0.000 1.141 38 K CB 0.566 33.089 32.500 0.037 0.000 0.896 38 K HN 0.166 nan 8.250 nan 0.000 0.470 39 R N 2.063 122.574 120.500 0.019 0.000 2.399 39 R HA 0.075 4.415 4.340 -0.000 0.000 0.324 39 R C 0.018 176.341 176.300 0.039 0.000 1.030 39 R CA 0.283 56.396 56.100 0.021 0.000 0.984 39 R CB 0.331 30.634 30.300 0.005 0.000 0.961 39 R HN 0.084 nan 8.270 nan 0.000 0.433 40 R N 2.605 123.139 120.500 0.056 0.000 2.437 40 R HA 0.176 4.516 4.340 -0.000 0.000 0.310 40 R C -1.230 175.141 176.300 0.119 0.000 0.955 40 R CA -0.765 55.377 56.100 0.071 0.000 0.851 40 R CB 1.042 31.375 30.300 0.054 0.000 1.161 40 R HN 0.539 nan 8.270 nan 0.000 0.446 41 H N 3.939 122.999 119.070 -0.015 0.000 2.499 41 H HA 0.160 4.716 4.556 -0.000 0.000 0.340 41 H C 0.902 176.206 175.328 -0.040 0.000 1.148 41 H CA -0.549 55.468 56.048 -0.051 0.000 1.215 41 H CB 0.740 30.395 29.762 -0.178 0.000 1.529 41 H HN 0.720 nan 8.280 nan 0.000 0.510 42 W N 4.133 125.173 121.300 -0.434 0.000 2.374 42 W HA -0.082 4.578 4.660 0.000 0.000 0.288 42 W C 1.042 177.473 176.519 -0.147 0.000 1.218 42 W CA 0.733 57.920 57.345 -0.263 0.000 1.245 42 W CB -0.297 28.993 29.460 -0.283 0.000 1.126 42 W HN 0.537 nan 8.180 nan 0.000 0.545 43 R N 0.152 120.165 120.500 -0.811 0.000 2.056 43 R HA 0.046 4.386 4.340 -0.000 0.000 0.215 43 R C 2.774 178.954 176.300 -0.200 0.000 1.205 43 R CA 0.166 55.935 56.100 -0.551 0.000 1.020 43 R CB -0.194 29.510 30.300 -0.994 0.000 0.911 43 R HN -0.224 nan 8.270 nan 0.000 0.451 44 R N 0.888 121.333 120.500 -0.092 0.000 2.083 44 R HA -0.001 4.339 4.340 -0.000 0.000 0.237 44 R C 0.583 176.865 176.300 -0.031 0.000 1.137 44 R CA 1.033 57.097 56.100 -0.061 0.000 0.951 44 R CB -0.629 29.617 30.300 -0.089 0.000 0.851 44 R HN 0.339 nan 8.270 nan 0.000 0.434 45 N N 0.574 119.273 118.700 -0.001 0.000 2.491 45 N HA 0.109 4.849 4.740 -0.000 0.000 0.279 45 N C -1.031 174.485 175.510 0.011 0.000 1.236 45 N CA -0.340 52.716 53.050 0.009 0.000 0.982 45 N CB 1.078 39.583 38.487 0.029 0.000 1.194 45 N HN -0.075 nan 8.380 nan 0.000 0.582 46 D N -0.807 119.603 120.400 0.017 0.000 2.879 46 D HA 0.282 4.922 4.640 -0.000 0.000 0.236 46 D C -0.435 175.879 176.300 0.024 0.000 1.171 46 D CA -0.435 53.578 54.000 0.021 0.000 0.868 46 D CB 1.560 42.369 40.800 0.015 0.000 1.598 46 D HN 0.466 nan 8.370 nan 0.000 0.497 47 T N 0.154 114.725 114.554 0.029 0.000 2.852 47 T HA 0.481 4.831 4.350 -0.000 0.000 0.281 47 T C 0.215 174.928 174.700 0.021 0.000 0.993 47 T CA -0.673 61.443 62.100 0.026 0.000 0.933 47 T CB 0.862 69.748 68.868 0.030 0.000 1.187 47 T HN 0.128 nan 8.240 nan 0.000 0.559 48 D N 0.233 120.643 120.400 0.018 0.000 2.451 48 D HA 0.473 5.113 4.640 -0.000 0.000 0.259 48 D C 0.309 176.617 176.300 0.014 0.000 1.201 48 D CA 0.057 54.065 54.000 0.014 0.000 1.028 48 D CB 0.171 40.978 40.800 0.012 0.000 1.095 48 D HN 0.858 nan 8.370 nan 0.000 0.539 49 E N 0.000 120.207 120.200 0.012 0.000 2.725 49 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 49 E CA 0.000 56.406 56.400 0.011 0.000 0.976 49 E CB 0.000 29.706 29.700 0.010 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440