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 3he5_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSARNAYLRK KIARLKKDNL QLERDEQNLE KIIANLRDEI ARLENEVA 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 3.967 3.960 0.011 0.000 0.244 -1 G C 0.000 174.907 174.900 0.011 0.000 0.946 -1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 0 S N -1.251 114.457 115.700 0.014 0.000 2.745 0 S HA 0.635 5.111 4.470 0.011 0.000 0.306 0 S C 0.940 175.556 174.600 0.027 0.000 1.137 0 S CA 1.001 59.216 58.200 0.024 0.000 0.900 0 S CB 1.293 64.505 63.200 0.020 0.000 1.176 0 S HN 2.139 nan 8.310 nan 0.000 0.520 1 A N 0.647 123.489 122.820 0.036 0.000 3.396 1 A HA -0.217 4.110 4.320 0.011 0.000 0.267 1 A C 1.486 179.119 177.584 0.082 0.000 1.139 1 A CA 1.797 53.863 52.037 0.049 0.000 1.115 1 A CB -2.345 16.677 19.000 0.036 0.000 1.133 1 A HN 0.872 nan 8.150 nan 0.000 0.920 2 R N 0.064 120.610 120.500 0.076 0.000 2.062 2 R HA -0.151 4.196 4.340 0.011 0.000 0.229 2 R C 1.879 178.260 176.300 0.136 0.000 1.128 2 R CA 1.766 57.936 56.100 0.117 0.000 0.960 2 R CB -0.360 29.983 30.300 0.072 0.000 0.855 2 R HN 0.609 nan 8.270 nan 0.000 0.432 3 N N 1.050 119.796 118.700 0.075 0.000 2.069 3 N HA -0.181 4.566 4.740 0.011 0.000 0.191 3 N C 1.685 177.219 175.510 0.040 0.000 1.031 3 N CA 1.796 54.874 53.050 0.047 0.000 0.852 3 N CB -0.577 37.927 38.487 0.028 0.000 1.018 3 N HN 0.370 nan 8.380 nan 0.000 0.423 4 A N 0.454 123.307 122.820 0.054 0.000 1.883 4 A HA -0.220 4.107 4.320 0.011 0.000 0.217 4 A C 2.215 179.835 177.584 0.061 0.000 1.186 4 A CA 1.575 53.641 52.037 0.048 0.000 0.624 4 A CB -1.210 17.823 19.000 0.054 0.000 0.822 4 A HN 0.463 nan 8.150 nan 0.000 0.444 5 Y N 0.675 120.975 120.300 -0.000 0.000 2.128 5 Y HA -0.202 4.348 4.550 -0.000 0.000 0.284 5 Y C 1.921 177.821 175.900 -0.000 0.000 1.154 5 Y CA 1.928 60.028 58.100 -0.000 0.000 1.149 5 Y CB -0.436 38.024 38.460 -0.000 0.000 0.976 5 Y HN 0.215 nan 8.280 nan 0.000 0.505 6 L N -0.037 121.052 121.223 -0.223 0.000 2.046 6 L HA -0.253 4.094 4.340 0.011 0.000 0.208 6 L C 2.719 179.448 176.870 -0.235 0.000 1.077 6 L CA 1.316 55.979 54.840 -0.295 0.000 0.747 6 L CB -0.617 41.403 42.059 -0.065 0.000 0.896 6 L HN 0.194 nan 8.230 nan 0.000 0.432 7 R N 0.934 121.356 120.500 -0.130 0.000 2.080 7 R HA -0.171 4.176 4.340 0.011 0.000 0.236 7 R C 2.162 178.395 176.300 -0.112 0.000 1.137 7 R CA 1.520 57.565 56.100 -0.091 0.000 0.943 7 R CB -0.786 29.487 30.300 -0.046 0.000 0.846 7 R HN 0.431 nan 8.270 nan 0.000 0.431 8 K N 0.918 121.245 120.400 -0.121 0.000 2.057 8 K HA -0.129 4.198 4.320 0.011 0.000 0.207 8 K C 2.222 178.734 176.600 -0.146 0.000 1.049 8 K CA 1.261 57.487 56.287 -0.101 0.000 0.931 8 K CB -0.148 32.319 32.500 -0.056 0.000 0.714 8 K HN 0.120 nan 8.250 nan 0.000 0.440 9 K N 1.403 121.633 120.400 -0.285 0.000 2.057 9 K HA -0.124 4.202 4.320 0.011 0.000 0.207 9 K C 2.043 178.541 176.600 -0.171 0.000 1.049 9 K CA 1.225 57.343 56.287 -0.282 0.000 0.931 9 K CB -0.067 32.107 32.500 -0.543 0.000 0.714 9 K HN 0.054 nan 8.250 nan 0.000 0.440 10 I N 1.000 121.470 120.570 -0.166 0.000 2.208 10 I HA -0.285 3.891 4.170 0.011 0.000 0.245 10 I C 2.489 178.564 176.117 -0.070 0.000 1.097 10 I CA 1.241 62.481 61.300 -0.100 0.000 1.363 10 I CB -0.389 37.559 38.000 -0.087 0.000 1.051 10 I HN 0.274 nan 8.210 nan 0.000 0.413 11 A N 0.917 123.696 122.820 -0.068 0.000 1.908 11 A HA -0.225 4.101 4.320 0.011 0.000 0.218 11 A C 2.391 179.951 177.584 -0.039 0.000 1.181 11 A CA 1.597 53.607 52.037 -0.046 0.000 0.627 11 A CB -0.614 18.361 19.000 -0.041 0.000 0.818 11 A HN 0.334 nan 8.150 nan 0.000 0.445 12 R N -0.669 119.804 120.500 -0.046 0.000 2.096 12 R HA -0.043 4.304 4.340 0.011 0.000 0.235 12 R C 2.021 178.304 176.300 -0.028 0.000 1.127 12 R CA 1.369 57.450 56.100 -0.032 0.000 0.968 12 R CB -0.506 29.775 30.300 -0.032 0.000 0.861 12 R HN 0.513 nan 8.270 nan 0.000 0.440 13 L N 0.569 121.770 121.223 -0.037 0.000 2.109 13 L HA -0.147 4.200 4.340 0.011 0.000 0.207 13 L C 2.283 179.140 176.870 -0.022 0.000 1.086 13 L CA 1.356 56.179 54.840 -0.028 0.000 0.760 13 L CB -0.235 41.803 42.059 -0.035 0.000 0.910 13 L HN 0.122 nan 8.230 nan 0.000 0.437 14 K N 0.075 120.460 120.400 -0.025 0.000 2.097 14 K HA -0.206 4.121 4.320 0.011 0.000 0.205 14 K C 2.151 178.742 176.600 -0.015 0.000 1.050 14 K CA 1.203 57.479 56.287 -0.019 0.000 0.938 14 K CB 0.006 32.493 32.500 -0.021 0.000 0.718 14 K HN 0.077 nan 8.250 nan 0.000 0.442 15 K N 1.021 121.411 120.400 -0.016 0.000 2.057 15 K HA -0.165 4.161 4.320 0.011 0.000 0.207 15 K C 1.479 178.073 176.600 -0.009 0.000 1.049 15 K CA 1.798 58.078 56.287 -0.012 0.000 0.931 15 K CB 0.068 32.561 32.500 -0.011 0.000 0.714 15 K HN 0.023 nan 8.250 nan 0.000 0.440 16 D N 0.236 120.630 120.400 -0.010 0.000 2.158 16 D HA -0.210 4.436 4.640 0.011 0.000 0.197 16 D C 1.586 177.882 176.300 -0.006 0.000 0.995 16 D CA 0.912 54.908 54.000 -0.007 0.000 0.846 16 D CB -0.298 40.498 40.800 -0.007 0.000 0.941 16 D HN 0.345 nan 8.370 nan 0.000 0.456 17 N N 0.282 118.977 118.700 -0.008 0.000 2.216 17 N HA -0.065 4.682 4.740 0.011 0.000 0.183 17 N C 1.951 177.457 175.510 -0.006 0.000 1.017 17 N CA 0.303 53.349 53.050 -0.007 0.000 0.861 17 N CB 0.064 38.546 38.487 -0.008 0.000 0.986 17 N HN 0.176 nan 8.380 nan 0.000 0.428 18 L N 0.694 121.914 121.223 -0.006 0.000 2.201 18 L HA -0.132 4.215 4.340 0.011 0.000 0.212 18 L C 2.567 179.434 176.870 -0.004 0.000 1.105 18 L CA 0.811 55.648 54.840 -0.005 0.000 0.775 18 L CB -0.253 41.803 42.059 -0.006 0.000 0.913 18 L HN 0.237 nan 8.230 nan 0.000 0.440 19 Q N 0.613 120.410 119.800 -0.004 0.000 2.062 19 Q HA -0.112 4.235 4.340 0.011 0.000 0.196 19 Q C 2.185 178.183 176.000 -0.002 0.000 0.967 19 Q CA 1.453 57.254 55.803 -0.003 0.000 0.832 19 Q CB -0.272 28.465 28.738 -0.003 0.000 0.899 19 Q HN 0.388 nan 8.270 nan 0.000 0.442 20 L N 0.479 121.701 121.223 -0.003 0.000 2.081 20 L HA -0.232 4.114 4.340 0.011 0.000 0.212 20 L C 2.336 179.204 176.870 -0.002 0.000 1.080 20 L CA 1.677 56.516 54.840 -0.002 0.000 0.754 20 L CB -0.382 41.676 42.059 -0.002 0.000 0.893 20 L HN 0.367 nan 8.230 nan 0.000 0.433 21 E N -0.426 119.772 120.200 -0.003 0.000 2.072 21 E HA -0.188 4.169 4.350 0.011 0.000 0.191 21 E C 2.378 178.976 176.600 -0.002 0.000 0.985 21 E CA 0.819 57.217 56.400 -0.002 0.000 0.801 21 E CB 0.051 29.749 29.700 -0.003 0.000 0.750 21 E HN 0.418 nan 8.360 nan 0.000 0.452 22 R N 0.706 121.205 120.500 -0.002 0.000 2.092 22 R HA -0.121 4.226 4.340 0.011 0.000 0.231 22 R C 1.770 178.069 176.300 -0.001 0.000 1.119 22 R CA 1.272 57.371 56.100 -0.002 0.000 0.970 22 R CB -0.157 30.142 30.300 -0.002 0.000 0.864 22 R HN 0.136 nan 8.270 nan 0.000 0.440 23 D N 0.396 120.795 120.400 -0.001 0.000 2.144 23 D HA -0.174 4.473 4.640 0.011 0.000 0.199 23 D C 1.743 178.043 176.300 -0.001 0.000 0.984 23 D CA 1.023 55.023 54.000 -0.001 0.000 0.834 23 D CB -0.097 40.703 40.800 -0.001 0.000 0.955 23 D HN 0.357 nan 8.370 nan 0.000 0.465 24 E N 0.240 120.439 120.200 -0.001 0.000 2.047 24 E HA -0.181 4.175 4.350 0.011 0.000 0.191 24 E C 1.675 178.274 176.600 -0.001 0.000 0.987 24 E CA 0.786 57.185 56.400 -0.001 0.000 0.799 24 E CB 0.204 29.903 29.700 -0.001 0.000 0.752 24 E HN 0.077 nan 8.360 nan 0.000 0.449 25 Q N 0.469 120.268 119.800 -0.001 0.000 2.167 25 Q HA -0.076 4.271 4.340 0.011 0.000 0.202 25 Q C 1.739 177.738 176.000 -0.001 0.000 0.970 25 Q CA 0.907 56.709 55.803 -0.001 0.000 0.855 25 Q CB -0.320 28.417 28.738 -0.001 0.000 0.911 25 Q HN 0.292 nan 8.270 nan 0.000 0.438 26 N N 0.393 119.093 118.700 -0.001 0.000 2.207 26 N HA -0.010 4.737 4.740 0.011 0.000 0.182 26 N C 1.883 177.393 175.510 -0.000 0.000 1.020 26 N CA 0.547 53.596 53.050 -0.001 0.000 0.858 26 N CB -0.223 38.264 38.487 -0.001 0.000 0.991 26 N HN 0.194 nan 8.380 nan 0.000 0.427 27 L N 1.007 122.230 121.223 -0.000 0.000 2.131 27 L HA -0.141 4.206 4.340 0.011 0.000 0.210 27 L C 2.006 178.876 176.870 -0.000 0.000 1.092 27 L CA 1.193 56.032 54.840 -0.000 0.000 0.759 27 L CB -0.304 41.755 42.059 -0.000 0.000 0.903 27 L HN 0.227 nan 8.230 nan 0.000 0.435 28 E N 0.093 120.293 120.200 -0.000 0.000 2.072 28 E HA -0.209 4.148 4.350 0.011 0.000 0.191 28 E C 2.196 178.796 176.600 -0.000 0.000 0.985 28 E CA 1.027 57.427 56.400 -0.000 0.000 0.801 28 E CB 0.099 29.799 29.700 -0.001 0.000 0.750 28 E HN 0.369 nan 8.360 nan 0.000 0.452 29 K N 0.389 120.789 120.400 -0.000 0.000 2.097 29 K HA -0.126 4.200 4.320 0.011 0.000 0.206 29 K C 2.057 178.657 176.600 -0.000 0.000 1.049 29 K CA 1.040 57.327 56.287 -0.000 0.000 0.933 29 K CB -0.073 32.426 32.500 -0.000 0.000 0.717 29 K HN 0.126 nan 8.250 nan 0.000 0.442 30 I N 0.664 121.234 120.570 -0.000 0.000 2.252 30 I HA -0.274 3.902 4.170 0.011 0.000 0.245 30 I C 2.124 178.241 176.117 -0.000 0.000 1.102 30 I CA 1.152 62.452 61.300 -0.000 0.000 1.385 30 I CB -0.194 37.806 38.000 -0.000 0.000 1.064 30 I HN 0.102 nan 8.210 nan 0.000 0.414 31 I N 0.792 121.362 120.570 -0.000 0.000 2.179 31 I HA -0.290 3.887 4.170 0.011 0.000 0.242 31 I C 2.722 178.839 176.117 -0.000 0.000 1.088 31 I CA 1.547 62.847 61.300 -0.000 0.000 1.357 31 I CB -0.407 37.593 38.000 -0.000 0.000 1.051 31 I HN 0.162 nan 8.210 nan 0.000 0.409 32 A N 0.425 123.245 122.820 -0.000 0.000 2.019 32 A HA -0.181 4.146 4.320 0.011 0.000 0.219 32 A C 2.015 179.599 177.584 -0.000 0.000 1.164 32 A CA 1.681 53.718 52.037 -0.000 0.000 0.644 32 A CB -0.567 18.433 19.000 -0.000 0.000 0.805 32 A HN 0.423 nan 8.150 nan 0.000 0.449 33 N N 0.013 118.713 118.700 -0.000 0.000 2.207 33 N HA -0.008 4.739 4.740 0.011 0.000 0.182 33 N C 1.635 177.145 175.510 -0.000 0.000 1.020 33 N CA 1.099 54.149 53.050 -0.000 0.000 0.858 33 N CB -0.406 38.081 38.487 -0.000 0.000 0.991 33 N HN 0.484 nan 8.380 nan 0.000 0.427 34 L N 0.938 122.161 121.223 -0.000 0.000 2.046 34 L HA -0.067 4.280 4.340 0.011 0.000 0.208 34 L C 2.415 179.285 176.870 -0.000 0.000 1.077 34 L CA 1.033 55.873 54.840 0.000 0.000 0.747 34 L CB -0.223 41.836 42.059 0.000 0.000 0.896 34 L HN 0.083 nan 8.230 nan 0.000 0.432 35 R N -0.173 120.326 120.500 -0.000 0.000 2.096 35 R HA -0.195 4.151 4.340 0.011 0.000 0.235 35 R C 1.898 178.198 176.300 -0.000 0.000 1.127 35 R CA 1.793 57.893 56.100 -0.000 0.000 0.968 35 R CB -0.451 29.849 30.300 -0.000 0.000 0.861 35 R HN 0.337 nan 8.270 nan 0.000 0.440 36 D N 0.560 120.960 120.400 -0.000 0.000 2.117 36 D HA -0.179 4.467 4.640 0.011 0.000 0.197 36 D C 1.840 178.140 176.300 -0.000 0.000 0.987 36 D CA 1.116 55.116 54.000 -0.000 0.000 0.829 36 D CB 0.140 40.940 40.800 -0.000 0.000 0.961 36 D HN 0.197 nan 8.370 nan 0.000 0.460 37 E N -0.433 119.767 120.200 -0.000 0.000 2.110 37 E HA -0.146 4.211 4.350 0.011 0.000 0.193 37 E C 2.136 178.736 176.600 0.000 0.000 0.988 37 E CA 0.730 57.130 56.400 -0.000 0.000 0.804 37 E CB -0.030 29.670 29.700 0.000 0.000 0.745 37 E HN 0.416 nan 8.360 nan 0.000 0.458 38 I N 0.568 121.138 120.570 0.000 0.000 2.394 38 I HA -0.196 3.981 4.170 0.011 0.000 0.251 38 I C 2.428 178.545 176.117 0.000 0.000 1.136 38 I CA 0.767 62.067 61.300 0.000 0.000 1.425 38 I CB -0.172 37.828 38.000 0.000 0.000 1.079 38 I HN 0.128 nan 8.210 nan 0.000 0.425 39 A N 0.995 123.815 122.820 -0.000 0.000 1.930 39 A HA -0.156 4.171 4.320 0.011 0.000 0.217 39 A C 2.376 179.960 177.584 -0.000 0.000 1.175 39 A CA 1.239 53.276 52.037 -0.000 0.000 0.627 39 A CB -0.403 18.597 19.000 -0.000 0.000 0.815 39 A HN 0.302 nan 8.150 nan 0.000 0.443 40 R N -0.595 119.905 120.500 -0.000 0.000 2.062 40 R HA 0.035 4.382 4.340 0.011 0.000 0.231 40 R C 2.064 178.364 176.300 0.000 0.000 1.136 40 R CA 1.332 57.432 56.100 -0.000 0.000 0.948 40 R CB -0.576 29.724 30.300 -0.000 0.000 0.845 40 R HN 0.446 nan 8.270 nan 0.000 0.430 41 L N 0.991 122.214 121.223 0.000 0.000 2.013 41 L HA -0.244 4.103 4.340 0.011 0.000 0.212 41 L C 2.316 179.186 176.870 0.000 0.000 1.073 41 L CA 1.596 56.436 54.840 0.000 0.000 0.753 41 L CB -0.319 41.740 42.059 0.000 0.000 0.890 41 L HN 0.264 nan 8.230 nan 0.000 0.432 42 E N -0.633 119.567 120.200 0.000 0.000 2.153 42 E HA -0.233 4.124 4.350 0.011 0.000 0.194 42 E C 1.862 178.462 176.600 0.000 0.000 0.988 42 E CA 0.996 57.396 56.400 0.000 0.000 0.811 42 E CB -0.061 29.639 29.700 0.000 0.000 0.746 42 E HN 0.363 nan 8.360 nan 0.000 0.466 43 N N 0.729 119.429 118.700 0.000 0.000 2.171 43 N HA -0.154 4.593 4.740 0.011 0.000 0.184 43 N C 1.634 177.144 175.510 0.000 0.000 1.021 43 N CA 0.908 53.958 53.050 -0.000 0.000 0.854 43 N CB 0.110 38.597 38.487 -0.000 0.000 0.994 43 N HN 0.063 nan 8.380 nan 0.000 0.426 44 E N 0.431 120.631 120.200 0.000 0.000 2.058 44 E HA -0.117 4.240 4.350 0.011 0.000 0.194 44 E C 1.877 178.478 176.600 0.000 0.000 0.997 44 E CA 0.671 57.071 56.400 0.000 0.000 0.801 44 E CB -0.606 29.094 29.700 0.000 0.000 0.746 44 E HN 0.168 nan 8.360 nan 0.000 0.450 45 V N 0.730 120.644 119.914 0.000 0.000 2.515 45 V HA -0.067 4.060 4.120 0.011 0.000 0.250 45 V C 1.197 177.291 176.094 0.000 0.000 1.058 45 V CA 1.187 63.487 62.300 0.000 0.000 1.064 45 V CB -0.327 31.496 31.823 0.000 0.000 0.675 45 V HN 0.221 nan 8.190 nan 0.000 0.461 46 A N 0.000 122.820 122.820 0.000 0.000 2.254 46 A HA 0.000 4.327 4.320 0.011 0.000 0.244 46 A CA 0.000 52.037 52.037 0.000 0.000 0.836 46 A CB 0.000 19.000 19.000 0.000 0.000 0.831 46 A HN 0.000 nan 8.150 nan 0.000 0.486