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 2nlb_1_D DATA FIRST_RESID 1 DATA SEQUENCE DHYAcVSSGG QcLYSAcPIF TKIQGTcYRG KAKccK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.349 176.300 0.082 0.000 2.045 1 D CA 0.000 54.029 54.000 0.048 0.000 0.868 1 D CB 0.000 40.849 40.800 0.081 0.000 0.688 2 H N -1.027 118.031 119.070 -0.020 0.000 2.289 2 H HA -0.222 4.335 4.556 0.001 0.000 0.296 2 H C 1.592 176.944 175.328 0.040 0.000 1.091 2 H CA 1.984 58.013 56.048 -0.032 0.000 1.274 2 H CB 0.040 29.874 29.762 0.121 0.000 1.364 2 H HN 0.419 nan 8.280 nan 0.000 0.490 3 Y N 0.643 120.942 120.300 -0.003 0.000 2.097 3 Y HA -0.287 4.265 4.550 0.002 0.000 0.282 3 Y C 2.718 178.589 175.900 -0.049 0.000 1.152 3 Y CA 1.859 59.909 58.100 -0.084 0.000 1.136 3 Y CB -0.587 37.844 38.460 -0.048 0.000 0.975 3 Y HN 0.339 nan 8.280 nan 0.000 0.498 4 A N -0.815 122.158 122.820 0.255 0.000 1.908 4 A HA -0.288 4.033 4.320 0.001 0.000 0.218 4 A C 2.449 180.047 177.584 0.025 0.000 1.181 4 A CA 1.732 53.856 52.037 0.144 0.000 0.627 4 A CB -1.816 17.247 19.000 0.106 0.000 0.818 4 A HN 0.748 nan 8.150 nan 0.000 0.445 5 c N -1.050 117.555 118.600 0.008 0.000 2.413 5 c HA -0.081 4.489 4.570 0.001 0.000 0.277 5 c C 2.704 176.765 174.090 -0.048 0.000 1.228 5 c CA 1.487 57.802 56.329 -0.024 0.000 1.731 5 c CB -1.301 41.186 42.510 -0.040 0.000 2.042 5 c HN 0.417 nan 8.230 nan 0.000 0.468 6 V N 0.768 120.633 119.914 -0.081 0.000 2.427 6 V HA -0.127 3.994 4.120 0.001 0.000 0.248 6 V C 2.642 178.637 176.094 -0.165 0.000 1.051 6 V CA 2.308 64.535 62.300 -0.121 0.000 1.048 6 V CB -0.759 30.961 31.823 -0.171 0.000 0.666 6 V HN 0.624 nan 8.190 nan 0.000 0.456 7 S N 0.972 116.532 115.700 -0.234 0.000 2.383 7 S HA -0.159 4.311 4.470 0.001 0.000 0.229 7 S C 1.946 176.494 174.600 -0.088 0.000 1.030 7 S CA 1.686 59.764 58.200 -0.204 0.000 1.002 7 S CB -0.298 62.783 63.200 -0.198 0.000 0.829 7 S HN 0.797 nan 8.310 nan 0.000 0.467 8 S N -0.062 115.605 115.700 -0.055 0.000 2.634 8 S HA 0.455 4.926 4.470 0.001 0.000 0.221 8 S C 1.329 175.912 174.600 -0.028 0.000 0.952 8 S CA 0.505 58.689 58.200 -0.028 0.000 0.930 8 S CB 0.197 63.391 63.200 -0.011 0.000 0.780 8 S HN 0.710 nan 8.310 nan 0.000 0.498 9 G N 0.050 108.826 108.800 -0.040 0.000 2.194 9 G HA2 -0.126 3.835 3.960 0.001 0.000 0.236 9 G HA3 -0.126 3.835 3.960 0.001 0.000 0.236 9 G C 0.486 175.374 174.900 -0.020 0.000 0.987 9 G CA -0.216 44.867 45.100 -0.029 0.000 0.635 9 G HN 1.059 nan 8.290 nan 0.000 0.520 10 G N -0.446 108.340 108.800 -0.023 0.000 2.588 10 G HA2 0.646 4.607 3.960 0.001 0.000 0.281 10 G HA3 0.646 4.607 3.960 0.001 0.000 0.281 10 G C -0.007 174.884 174.900 -0.015 0.000 1.236 10 G CA 0.396 45.485 45.100 -0.017 0.000 0.969 10 G HN 1.136 nan 8.290 nan 0.000 0.504 11 Q N -1.856 117.935 119.800 -0.015 0.000 2.375 11 Q HA 0.490 4.831 4.340 0.001 0.000 0.271 11 Q C -1.457 174.509 176.000 -0.057 0.000 1.074 11 Q CA -0.861 54.937 55.803 -0.007 0.000 0.808 11 Q CB 1.668 30.416 28.738 0.017 0.000 1.327 11 Q HN 0.374 nan 8.270 nan 0.000 0.441 12 c N 3.569 122.113 118.600 -0.095 0.000 2.349 12 c HA 0.534 5.105 4.570 0.001 0.000 0.348 12 c C -0.076 173.928 174.090 -0.142 0.000 1.223 12 c CA -0.449 55.712 56.329 -0.281 0.000 1.746 12 c CB -1.367 40.694 42.510 -0.749 0.000 2.360 12 c HN 0.619 nan 8.230 nan 0.000 0.533 13 L N 2.848 123.985 121.223 -0.142 0.000 2.362 13 L HA 0.357 4.698 4.340 0.001 0.000 0.271 13 L C 0.049 176.883 176.870 -0.059 0.000 1.002 13 L CA -0.605 54.224 54.840 -0.019 0.000 0.818 13 L CB 1.635 43.700 42.059 0.009 0.000 1.298 13 L HN 0.635 nan 8.230 nan 0.000 0.420 14 Y N 0.043 120.373 120.300 0.051 0.000 2.457 14 Y HA 0.010 4.561 4.550 0.001 0.000 0.292 14 Y C 1.558 177.469 175.900 0.019 0.000 1.125 14 Y CA 0.420 58.545 58.100 0.042 0.000 1.254 14 Y CB 0.459 38.950 38.460 0.052 0.000 1.012 14 Y HN 0.511 nan 8.280 nan 0.000 0.555 15 S N -0.831 114.959 115.700 0.151 0.000 2.677 15 S HA 0.678 5.149 4.470 0.001 0.000 0.290 15 S C 0.059 174.684 174.600 0.041 0.000 1.124 15 S CA -0.586 57.665 58.200 0.085 0.000 1.017 15 S CB 0.437 63.680 63.200 0.071 0.000 1.215 15 S HN 0.190 nan 8.310 nan 0.000 0.524 16 A N 0.265 123.099 122.820 0.023 0.000 2.425 16 A HA 0.322 4.643 4.320 0.001 0.000 0.242 16 A C 0.288 177.871 177.584 -0.001 0.000 1.077 16 A CA -0.295 51.745 52.037 0.004 0.000 0.781 16 A CB -0.502 18.496 19.000 -0.004 0.000 1.020 16 A HN 0.811 nan 8.150 nan 0.000 0.494 17 c N 2.974 121.567 118.600 -0.011 0.000 2.676 17 c HA 0.423 4.993 4.570 0.001 0.000 0.416 17 c C -1.282 172.796 174.090 -0.020 0.000 1.299 17 c CA -0.504 55.817 56.329 -0.013 0.000 2.048 17 c CB -0.451 42.050 42.510 -0.016 0.000 2.713 17 c HN 0.772 nan 8.230 nan 0.000 0.624 18 P HA 0.308 nan 4.420 nan 0.000 0.274 18 P C -0.258 177.001 177.300 -0.067 0.000 1.246 18 P CA -0.297 62.785 63.100 -0.029 0.000 0.795 18 P CB 0.339 32.041 31.700 0.002 0.000 1.006 19 I N -2.657 117.819 120.570 -0.156 0.000 2.948 19 I HA 0.016 4.187 4.170 0.001 0.000 0.290 19 I C 0.298 176.247 176.117 -0.280 0.000 1.226 19 I CA -0.072 61.014 61.300 -0.356 0.000 1.413 19 I CB -0.865 36.747 38.000 -0.646 0.000 1.352 19 I HN 0.477 nan 8.210 nan 0.000 0.597 20 F N 0.232 120.181 119.950 -0.002 0.000 2.794 20 F HA -0.245 4.282 4.527 0.001 0.000 0.335 20 F C 0.756 176.553 175.800 -0.005 0.000 0.653 20 F CA 0.794 58.792 58.000 -0.003 0.000 1.266 20 F CB -2.126 36.873 39.000 -0.002 0.000 1.666 20 F HN 0.996 nan 8.300 nan 0.000 0.314 21 T N -1.411 113.206 114.554 0.104 0.000 2.901 21 T HA 0.768 5.118 4.350 0.001 0.000 0.293 21 T C -0.721 173.992 174.700 0.022 0.000 1.084 21 T CA -0.499 61.637 62.100 0.061 0.000 1.008 21 T CB 3.423 72.318 68.868 0.045 0.000 1.170 21 T HN 0.393 nan 8.240 nan 0.000 0.509 22 K N 0.899 121.308 120.400 0.014 0.000 2.509 22 K HA 0.648 4.969 4.320 0.001 0.000 0.266 22 K C -1.058 175.536 176.600 -0.009 0.000 0.987 22 K CA -1.222 55.064 56.287 -0.000 0.000 0.868 22 K CB 1.665 34.168 32.500 0.004 0.000 1.421 22 K HN 0.601 nan 8.250 nan 0.000 0.444 23 I N 1.923 122.483 120.570 -0.016 0.000 2.533 23 I HA 0.002 4.173 4.170 0.001 0.000 0.284 23 I C -0.163 175.941 176.117 -0.022 0.000 1.109 23 I CA 0.261 61.546 61.300 -0.025 0.000 1.412 23 I CB 0.454 38.438 38.000 -0.027 0.000 1.396 23 I HN 0.479 nan 8.210 nan 0.000 0.543 24 Q N 5.745 125.529 119.800 -0.027 0.000 3.484 24 Q HA 0.449 4.790 4.340 0.001 0.000 0.255 24 Q C -0.027 175.955 176.000 -0.030 0.000 0.909 24 Q CA -0.478 55.312 55.803 -0.022 0.000 0.774 24 Q CB 1.756 30.485 28.738 -0.015 0.000 1.431 24 Q HN 1.009 nan 8.270 nan 0.000 0.423 25 G N 0.807 109.586 108.800 -0.034 0.000 2.549 25 G HA2 -0.133 3.827 3.960 0.001 0.000 0.404 25 G HA3 -0.133 3.827 3.960 0.001 0.000 0.404 25 G C -0.418 174.441 174.900 -0.067 0.000 1.292 25 G CA -0.422 44.653 45.100 -0.041 0.000 0.935 25 G HN 0.463 nan 8.290 nan 0.000 0.512 26 T N -2.990 111.516 114.554 -0.080 0.000 2.841 26 T HA 0.788 5.139 4.350 0.001 0.000 0.296 26 T C -0.236 174.364 174.700 -0.166 0.000 1.166 26 T CA -0.069 61.956 62.100 -0.125 0.000 1.007 26 T CB 1.801 70.614 68.868 -0.093 0.000 1.253 26 T HN 1.797 nan 8.240 nan 0.000 0.511 27 c N -0.233 118.197 118.600 -0.284 0.000 3.154 27 c HA 0.743 5.314 4.570 0.001 0.000 0.312 27 c C -1.085 172.825 174.090 -0.299 0.000 1.349 27 c CA -0.919 55.171 56.329 -0.398 0.000 1.518 27 c CB -0.171 41.795 42.510 -0.907 0.000 1.934 27 c HN 1.120 nan 8.230 nan 0.000 0.462 28 Y N 0.818 121.055 120.300 -0.104 0.000 3.016 28 Y HA -0.199 4.352 4.550 0.001 0.000 0.152 28 Y C 0.893 176.772 175.900 -0.034 0.000 1.832 28 Y CA -0.048 57.995 58.100 -0.094 0.000 0.998 28 Y CB -0.938 37.424 38.460 -0.164 0.000 1.507 28 Y HN 0.902 nan 8.280 nan 0.000 0.378 29 R N -1.060 119.520 120.500 0.133 0.000 3.516 29 R HA -0.260 4.081 4.340 0.001 0.000 0.271 29 R C 1.170 177.501 176.300 0.053 0.000 1.098 29 R CA 1.561 57.710 56.100 0.082 0.000 0.732 29 R CB -2.062 28.288 30.300 0.084 0.000 1.152 29 R HN 1.664 nan 8.270 nan 0.000 0.455 30 G N -0.932 107.880 108.800 0.020 0.000 2.205 30 G HA2 -0.427 3.534 3.960 0.001 0.000 0.261 30 G HA3 -0.427 3.534 3.960 0.001 0.000 0.261 30 G C 0.992 175.880 174.900 -0.020 0.000 0.980 30 G CA 0.838 45.934 45.100 -0.007 0.000 0.632 30 G HN 0.467 nan 8.290 nan 0.000 0.533 31 K N 0.415 120.816 120.400 0.002 0.000 2.228 31 K HA 0.499 4.820 4.320 0.001 0.000 0.202 31 K C 1.446 177.970 176.600 -0.127 0.000 1.051 31 K CA 1.010 57.310 56.287 0.021 0.000 0.960 31 K CB 0.152 32.751 32.500 0.166 0.000 0.743 31 K HN 0.681 nan 8.250 nan 0.000 0.458 32 A N 1.177 123.799 122.820 -0.330 0.000 2.330 32 A HA 0.431 4.752 4.320 0.001 0.000 0.329 32 A C -0.927 176.455 177.584 -0.336 0.000 1.135 32 A CA -0.760 50.949 52.037 -0.547 0.000 0.817 32 A CB 0.821 19.256 19.000 -0.942 0.000 1.269 32 A HN 0.007 nan 8.150 nan 0.000 0.469 33 K N -0.009 120.235 120.400 -0.261 0.000 2.174 33 K HA 0.359 4.680 4.320 0.001 0.000 0.275 33 K C -0.662 175.825 176.600 -0.188 0.000 1.015 33 K CA -0.250 55.936 56.287 -0.168 0.000 0.933 33 K CB 1.329 33.770 32.500 -0.099 0.000 1.025 33 K HN 0.582 nan 8.250 nan 0.000 0.463 34 c N 4.396 122.911 118.600 -0.142 0.000 2.225 34 c HA 0.320 4.891 4.570 0.001 0.000 0.328 34 c C -0.003 174.045 174.090 -0.069 0.000 1.187 34 c CA -0.668 55.591 56.329 -0.116 0.000 1.665 34 c CB -1.382 41.071 42.510 -0.094 0.000 2.253 34 c HN 0.757 nan 8.230 nan 0.000 0.497 35 c N 7.801 126.367 118.600 -0.057 0.000 2.265 35 c HA 0.636 5.207 4.570 0.001 0.000 0.332 35 c C 0.221 174.303 174.090 -0.013 0.000 1.248 35 c CA -0.449 55.863 56.329 -0.028 0.000 1.727 35 c CB -0.974 41.525 42.510 -0.020 0.000 2.348 35 c HN 0.931 nan 8.230 nan 0.000 0.519 36 K N 0.000 120.397 120.400 -0.004 0.000 2.780 36 K HA 0.000 4.321 4.320 0.001 0.000 0.191 36 K CA 0.000 56.290 56.287 0.005 0.000 0.838 36 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543