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 2hgq_1_6 DATA FIRST_RESID 1 DATA SEQUENCE MKRTWQPNRR KRAKTHGFRA RMRTPGGRKV LKRRRQKGRW RLTPAVRKR 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 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 K N 1.368 121.780 120.400 0.021 0.000 3.657 2 K HA -0.212 4.108 4.320 0.000 0.000 0.269 2 K C -0.317 176.310 176.600 0.045 0.000 0.797 2 K CA 0.973 57.277 56.287 0.029 0.000 0.585 2 K CB -0.371 32.141 32.500 0.020 0.000 1.714 2 K HN 0.623 nan 8.250 nan 0.000 0.448 3 R N 0.429 120.963 120.500 0.057 0.000 2.808 3 R HA -0.074 4.266 4.340 0.000 0.000 0.215 3 R C 1.293 177.653 176.300 0.100 0.000 1.569 3 R CA 0.936 57.076 56.100 0.066 0.000 1.396 3 R CB -0.820 29.522 30.300 0.069 0.000 1.048 3 R HN 0.676 nan 8.270 nan 0.000 0.501 4 T N -5.191 109.422 114.554 0.098 0.000 8.916 4 T HA -0.367 3.983 4.350 0.000 0.000 0.358 4 T C 0.894 175.754 174.700 0.268 0.000 1.831 4 T CA 1.585 63.761 62.100 0.126 0.000 2.710 4 T CB -1.868 67.046 68.868 0.076 0.000 2.731 4 T HN 0.732 nan 8.240 nan 0.000 1.221 5 W N 2.451 123.738 121.300 -0.022 0.000 1.879 5 W HA 0.105 4.765 4.660 -0.000 0.000 0.282 5 W C 0.449 176.952 176.519 -0.027 0.000 0.854 5 W CA 0.439 57.769 57.345 -0.026 0.000 1.088 5 W CB -0.048 29.398 29.460 -0.023 0.000 1.192 5 W HN 0.702 nan 8.180 nan 0.000 0.501 6 Q N 0.761 120.376 119.800 -0.308 0.000 2.383 6 Q HA -0.191 4.149 4.340 0.000 0.000 0.359 6 Q C -2.471 173.102 176.000 -0.712 0.000 1.291 6 Q CA 0.729 56.198 55.803 -0.557 0.000 1.076 6 Q CB -2.607 26.004 28.738 -0.212 0.000 1.193 6 Q HN 0.232 nan 8.270 nan 0.000 0.302 7 P HA 0.218 nan 4.420 nan 0.000 0.279 7 P C -0.585 176.483 177.300 -0.386 0.000 1.282 7 P CA -0.366 62.238 63.100 -0.826 0.000 0.788 7 P CB 0.831 31.931 31.700 -1.000 0.000 1.139 8 N N -0.595 117.977 118.700 -0.212 0.000 2.504 8 N HA 0.142 4.882 4.740 0.000 0.000 0.280 8 N C 1.125 176.581 175.510 -0.091 0.000 1.052 8 N CA -0.599 52.370 53.050 -0.136 0.000 0.887 8 N CB 1.192 39.624 38.487 -0.092 0.000 1.323 8 N HN 0.140 nan 8.380 nan 0.000 0.509 9 R N 1.765 122.216 120.500 -0.082 0.000 2.162 9 R HA -0.248 4.092 4.340 0.000 0.000 0.245 9 R C 1.538 177.818 176.300 -0.034 0.000 1.129 9 R CA 1.877 57.948 56.100 -0.048 0.000 0.940 9 R CB -0.248 30.030 30.300 -0.037 0.000 0.875 9 R HN 0.636 nan 8.270 nan 0.000 0.437 10 R N 0.603 121.082 120.500 -0.035 0.000 2.162 10 R HA -0.187 4.153 4.340 0.000 0.000 0.153 10 R C 2.110 178.393 176.300 -0.028 0.000 0.733 10 R CA 1.493 57.578 56.100 -0.025 0.000 1.357 10 R CB -0.572 29.713 30.300 -0.025 0.000 0.576 10 R HN -0.004 nan 8.270 nan 0.000 0.609 11 K N 0.800 121.180 120.400 -0.032 0.000 2.127 11 K HA -0.332 3.988 4.320 0.000 0.000 0.222 11 K C 2.032 178.607 176.600 -0.042 0.000 1.034 11 K CA 2.572 58.839 56.287 -0.034 0.000 0.955 11 K CB -0.438 32.039 32.500 -0.038 0.000 0.786 11 K HN 0.217 nan 8.250 nan 0.000 0.465 12 R N -0.769 119.706 120.500 -0.042 0.000 2.062 12 R HA 0.033 4.373 4.340 0.000 0.000 0.231 12 R C 2.218 178.495 176.300 -0.038 0.000 1.136 12 R CA 1.600 57.672 56.100 -0.048 0.000 0.948 12 R CB -0.730 29.578 30.300 0.012 0.000 0.845 12 R HN 0.330 nan 8.270 nan 0.000 0.430 13 A N 1.338 124.148 122.820 -0.017 0.000 1.884 13 A HA -0.279 4.041 4.320 0.000 0.000 0.219 13 A C 1.900 179.485 177.584 0.002 0.000 1.197 13 A CA 2.078 54.111 52.037 -0.006 0.000 0.637 13 A CB -0.605 18.394 19.000 -0.003 0.000 0.827 13 A HN 0.408 nan 8.150 nan 0.000 0.450 14 K N -0.918 119.483 120.400 0.000 0.000 1.970 14 K HA -0.185 4.135 4.320 0.000 0.000 0.225 14 K C 2.280 178.901 176.600 0.035 0.000 1.045 14 K CA 2.254 58.548 56.287 0.012 0.000 1.002 14 K CB -1.124 31.377 32.500 0.003 0.000 0.743 14 K HN 0.707 nan 8.250 nan 0.000 0.445 15 T N -0.169 114.397 114.554 0.020 0.000 2.668 15 T HA -0.257 4.093 4.350 0.000 0.000 0.265 15 T C 0.762 175.627 174.700 0.275 0.000 1.041 15 T CA 1.527 63.670 62.100 0.072 0.000 1.160 15 T CB -0.845 67.967 68.868 -0.094 0.000 0.857 15 T HN 0.351 nan 8.240 nan 0.000 0.455 16 H N 0.883 119.930 119.070 -0.038 0.000 2.481 16 H HA 0.628 5.184 4.556 0.000 0.000 0.333 16 H C 0.302 175.552 175.328 -0.130 0.000 1.066 16 H CA -0.829 55.176 56.048 -0.072 0.000 1.209 16 H CB 1.705 31.424 29.762 -0.071 0.000 1.445 16 H HN 0.592 nan 8.280 nan 0.000 0.488 17 G N 1.347 110.099 108.800 -0.079 0.000 2.667 17 G HA2 0.190 4.150 3.960 0.000 0.000 0.294 17 G HA3 0.190 4.150 3.960 0.000 0.000 0.294 17 G C -0.164 174.615 174.900 -0.202 0.000 1.467 17 G CA -0.846 44.110 45.100 -0.240 0.000 0.852 17 G HN 0.496 nan 8.290 nan 0.000 0.521 18 F N 0.573 120.531 119.950 0.013 0.000 2.050 18 F HA -0.284 4.243 4.527 0.000 0.000 0.294 18 F C 2.932 178.731 175.800 -0.002 0.000 1.113 18 F CA 2.007 60.009 58.000 0.004 0.000 1.225 18 F CB -0.459 38.547 39.000 0.011 0.000 0.953 18 F HN 0.416 nan 8.300 nan 0.000 0.501 19 R N 0.603 121.247 120.500 0.241 0.000 2.264 19 R HA -0.248 4.092 4.340 0.000 0.000 0.223 19 R C 2.450 178.789 176.300 0.064 0.000 1.090 19 R CA 1.841 58.017 56.100 0.127 0.000 0.857 19 R CB -1.541 28.823 30.300 0.105 0.000 0.835 19 R HN 0.348 nan 8.270 nan 0.000 0.428 20 A N 0.353 123.194 122.820 0.034 0.000 1.906 20 A HA -0.368 3.952 4.320 0.000 0.000 0.222 20 A C 2.243 179.814 177.584 -0.022 0.000 1.282 20 A CA 2.681 54.718 52.037 0.000 0.000 0.675 20 A CB -0.748 18.242 19.000 -0.015 0.000 0.838 20 A HN 0.344 nan 8.150 nan 0.000 0.469 21 R N -1.166 119.309 120.500 -0.042 0.000 2.083 21 R HA -0.069 4.271 4.340 0.000 0.000 0.237 21 R C 2.361 178.658 176.300 -0.006 0.000 1.137 21 R CA 2.130 58.202 56.100 -0.047 0.000 0.951 21 R CB -0.418 29.852 30.300 -0.049 0.000 0.851 21 R HN 0.688 nan 8.270 nan 0.000 0.434 22 M N -0.607 119.009 119.600 0.028 0.000 2.279 22 M HA -0.162 4.318 4.480 0.000 0.000 0.264 22 M C 2.041 178.351 176.300 0.018 0.000 1.062 22 M CA 1.573 56.892 55.300 0.030 0.000 1.099 22 M CB -0.170 32.459 32.600 0.048 0.000 1.394 22 M HN 0.070 nan 8.290 nan 0.000 0.426 23 R N -0.252 120.257 120.500 0.015 0.000 2.096 23 R HA -0.075 4.265 4.340 0.000 0.000 0.229 23 R C 1.422 177.724 176.300 0.003 0.000 1.134 23 R CA 1.509 57.615 56.100 0.011 0.000 0.917 23 R CB -0.988 29.319 30.300 0.011 0.000 0.832 23 R HN 0.260 nan 8.270 nan 0.000 0.430 24 T N 2.271 116.823 114.554 -0.005 0.000 2.888 24 T HA 0.048 4.398 4.350 0.000 0.000 0.301 24 T C -1.582 173.113 174.700 -0.007 0.000 1.001 24 T CA -1.745 60.350 62.100 -0.008 0.000 1.147 24 T CB 1.055 69.913 68.868 -0.018 0.000 0.931 24 T HN 0.040 nan 8.240 nan 0.000 0.541 25 P HA -0.037 nan 4.420 nan 0.000 0.216 25 P C 1.583 178.880 177.300 -0.006 0.000 1.150 25 P CA 1.523 64.621 63.100 -0.002 0.000 0.837 25 P CB -0.331 31.369 31.700 -0.001 0.000 0.786 26 G N 0.145 108.940 108.800 -0.010 0.000 2.418 26 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 26 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 26 G C 1.859 176.746 174.900 -0.021 0.000 1.158 26 G CA 1.005 46.097 45.100 -0.014 0.000 0.771 26 G HN 0.369 nan 8.290 nan 0.000 0.545 27 G N 1.284 110.067 108.800 -0.029 0.000 2.639 27 G HA2 -0.270 3.690 3.960 0.000 0.000 0.216 27 G HA3 -0.270 3.690 3.960 0.000 0.000 0.216 27 G C 1.870 176.756 174.900 -0.023 0.000 1.267 27 G CA 1.283 46.357 45.100 -0.044 0.000 0.801 27 G HN 0.509 nan 8.290 nan 0.000 0.592 28 R N 0.655 121.150 120.500 -0.009 0.000 2.136 28 R HA -0.154 4.186 4.340 0.000 0.000 0.242 28 R C 2.587 178.890 176.300 0.006 0.000 1.131 28 R CA 1.844 57.948 56.100 0.006 0.000 0.937 28 R CB -0.574 29.732 30.300 0.009 0.000 0.863 28 R HN 0.326 nan 8.270 nan 0.000 0.435 29 K N 0.535 120.936 120.400 0.002 0.000 2.015 29 K HA -0.187 4.133 4.320 0.000 0.000 0.216 29 K C 2.194 178.796 176.600 0.004 0.000 1.052 29 K CA 2.127 58.416 56.287 0.003 0.000 0.937 29 K CB -0.486 32.014 32.500 0.000 0.000 0.719 29 K HN 0.027 nan 8.250 nan 0.000 0.446 30 V N 2.102 122.013 119.914 -0.004 0.000 2.392 30 V HA -0.259 3.861 4.120 0.000 0.000 0.249 30 V C 2.266 178.362 176.094 0.003 0.000 1.059 30 V CA 1.568 63.865 62.300 -0.005 0.000 1.051 30 V CB -0.653 31.158 31.823 -0.020 0.000 0.658 30 V HN 0.267 nan 8.190 nan 0.000 0.455 31 L N -0.237 120.989 121.223 0.004 0.000 1.934 31 L HA -0.310 4.030 4.340 0.000 0.000 0.227 31 L C 2.636 179.526 176.870 0.033 0.000 1.084 31 L CA 2.280 57.133 54.840 0.021 0.000 0.790 31 L CB -0.853 41.223 42.059 0.029 0.000 0.896 31 L HN 0.213 nan 8.230 nan 0.000 0.437 32 K N -0.582 119.836 120.400 0.031 0.000 2.034 32 K HA -0.283 4.037 4.320 0.000 0.000 0.214 32 K C 2.168 178.788 176.600 0.034 0.000 1.051 32 K CA 1.778 58.085 56.287 0.032 0.000 0.931 32 K CB -0.381 32.133 32.500 0.024 0.000 0.715 32 K HN 0.238 nan 8.250 nan 0.000 0.446 33 R N 1.358 121.874 120.500 0.026 0.000 2.196 33 R HA -0.256 4.084 4.340 0.000 0.000 0.234 33 R C 2.256 178.581 176.300 0.041 0.000 1.113 33 R CA 1.905 58.021 56.100 0.027 0.000 0.899 33 R CB -0.414 29.897 30.300 0.018 0.000 0.863 33 R HN 0.127 nan 8.270 nan 0.000 0.430 34 R N 0.738 121.264 120.500 0.043 0.000 2.103 34 R HA -0.149 4.191 4.340 0.000 0.000 0.234 34 R C 2.441 178.798 176.300 0.096 0.000 1.132 34 R CA 2.166 58.306 56.100 0.067 0.000 0.925 34 R CB -0.662 29.666 30.300 0.047 0.000 0.842 34 R HN 0.404 nan 8.270 nan 0.000 0.430 35 R N -0.114 120.438 120.500 0.087 0.000 2.248 35 R HA -0.242 4.098 4.340 0.000 0.000 0.236 35 R C 2.241 178.591 176.300 0.083 0.000 1.111 35 R CA 2.574 58.731 56.100 0.094 0.000 0.894 35 R CB -0.462 29.882 30.300 0.073 0.000 0.905 35 R HN 0.247 nan 8.270 nan 0.000 0.426 36 Q N -0.395 119.440 119.800 0.058 0.000 2.384 36 Q HA 0.130 4.470 4.340 0.000 0.000 0.207 36 Q C 1.487 177.512 176.000 0.040 0.000 0.904 36 Q CA 0.728 56.556 55.803 0.043 0.000 0.933 36 Q CB 0.479 29.235 28.738 0.029 0.000 1.077 36 Q HN 0.246 nan 8.270 nan 0.000 0.522 37 K N -0.838 119.591 120.400 0.050 0.000 2.057 37 K HA -0.024 4.296 4.320 0.000 0.000 0.207 37 K C 1.096 177.730 176.600 0.057 0.000 1.049 37 K CA 1.396 57.711 56.287 0.046 0.000 0.931 37 K CB 0.021 32.550 32.500 0.048 0.000 0.714 37 K HN 0.218 nan 8.250 nan 0.000 0.440 38 G N -0.222 108.632 108.800 0.091 0.000 4.165 38 G HA2 0.199 4.159 3.960 0.000 0.000 0.287 38 G HA3 0.199 4.159 3.960 0.000 0.000 0.287 38 G C -0.407 174.549 174.900 0.093 0.000 1.019 38 G CA -0.389 44.778 45.100 0.111 0.000 0.806 38 G HN 0.123 nan 8.290 nan 0.000 0.447 39 R N -2.846 117.693 120.500 0.066 0.000 4.103 39 R HA -0.296 4.044 4.340 0.000 0.000 0.282 39 R C 0.969 177.374 176.300 0.176 0.000 0.241 39 R CA 1.036 57.140 56.100 0.007 0.000 0.966 39 R CB -1.237 28.944 30.300 -0.199 0.000 1.077 39 R HN 0.535 nan 8.270 nan 0.000 0.523 40 W N -1.323 119.987 121.300 0.017 0.000 0.912 40 W HA -0.375 4.285 4.660 -0.000 0.000 0.229 40 W C 1.418 177.955 176.519 0.029 0.000 1.164 40 W CA 2.270 59.627 57.345 0.020 0.000 1.347 40 W CB -1.225 28.245 29.460 0.016 0.000 1.635 40 W HN 1.054 nan 8.180 nan 0.000 0.444 41 R N -2.527 118.189 120.500 0.359 0.000 4.835 41 R HA 0.433 4.773 4.340 0.000 0.000 0.241 41 R C -1.750 174.660 176.300 0.184 0.000 0.891 41 R CA -0.457 55.783 56.100 0.233 0.000 0.601 41 R CB -0.161 30.282 30.300 0.238 0.000 2.082 41 R HN 0.342 nan 8.270 nan 0.000 0.365 42 L N 0.577 121.890 121.223 0.150 0.000 2.830 42 L HA 0.298 4.638 4.340 0.000 0.000 0.259 42 L C 0.069 176.949 176.870 0.016 0.000 0.943 42 L CA -0.433 54.453 54.840 0.077 0.000 0.997 42 L CB 2.515 44.638 42.059 0.106 0.000 1.427 42 L HN 0.861 nan 8.230 nan 0.000 0.456 43 T N 1.477 116.014 114.554 -0.028 0.000 2.760 43 T HA -0.092 4.258 4.350 0.000 0.000 0.269 43 T C -1.120 173.525 174.700 -0.093 0.000 1.047 43 T CA 1.683 63.758 62.100 -0.042 0.000 1.139 43 T CB -0.584 68.255 68.868 -0.047 0.000 0.855 43 T HN 0.508 nan 8.240 nan 0.000 0.471 44 P HA 0.062 nan 4.420 nan 0.000 0.234 44 P C 0.718 177.599 177.300 -0.698 0.000 1.162 44 P CA 0.880 63.762 63.100 -0.363 0.000 0.759 44 P CB -0.066 31.408 31.700 -0.377 0.000 0.813 45 A N -0.823 121.802 122.820 -0.325 0.000 2.013 45 A HA 0.105 4.425 4.320 0.000 0.000 0.204 45 A C 2.166 179.764 177.584 0.024 0.000 1.262 45 A CA 0.209 52.222 52.037 -0.040 0.000 0.800 45 A CB -1.014 18.158 19.000 0.286 0.000 0.909 45 A HN -0.051 nan 8.150 nan 0.000 0.472 46 V N 1.169 121.083 119.914 0.001 0.000 2.313 46 V HA -0.327 3.793 4.120 0.000 0.000 0.261 46 V C 1.632 177.744 176.094 0.029 0.000 1.096 46 V CA 2.264 64.577 62.300 0.022 0.000 1.090 46 V CB -0.917 30.909 31.823 0.005 0.000 0.683 46 V HN 0.746 nan 8.190 nan 0.000 0.452 47 R N 0.233 120.734 120.500 0.001 0.000 2.411 47 R HA -0.199 4.141 4.340 0.000 0.000 0.283 47 R C 0.445 176.771 176.300 0.043 0.000 0.968 47 R CA 1.322 57.434 56.100 0.019 0.000 1.070 47 R CB 0.176 30.484 30.300 0.013 0.000 0.833 47 R HN 0.507 nan 8.270 nan 0.000 0.431 48 K N 1.620 122.042 120.400 0.036 0.000 2.401 48 K HA 0.423 4.743 4.320 0.000 0.000 0.255 48 K C -0.347 176.274 176.600 0.034 0.000 1.062 48 K CA -0.319 55.990 56.287 0.036 0.000 0.999 48 K CB 0.538 33.054 32.500 0.027 0.000 1.415 48 K HN 0.722 nan 8.250 nan 0.000 0.576 49 R N 0.000 120.516 120.500 0.026 0.000 2.786 49 R HA 0.000 4.340 4.340 0.000 0.000 0.208 49 R CA 0.000 56.114 56.100 0.023 0.000 0.921 49 R CB 0.000 30.312 30.300 0.020 0.000 0.687 49 R HN 0.000 nan 8.270 nan 0.000 0.535