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 1ihq_1_B DATA FIRST_RESID 1 DATA SEQUENCE GAGSSSLEAV RRKIRSLQEQ NYHLENEVAR LKKLVGER 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 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 A N 2.783 125.603 122.820 -0.000 0.000 3.293 2 A HA 0.340 4.660 4.320 -0.000 0.000 0.282 2 A C -1.011 176.573 177.584 -0.000 0.000 1.394 2 A CA -0.440 51.597 52.037 -0.000 0.000 1.118 2 A CB -1.742 17.258 19.000 -0.000 0.000 1.133 2 A HN 0.183 8.333 8.150 -0.000 0.000 0.627 3 G N -0.634 108.166 108.800 -0.000 0.000 2.488 3 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.301 3 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.301 3 G C -1.365 173.534 174.900 -0.001 0.000 1.339 3 G CA 0.184 45.283 45.100 -0.000 0.000 0.803 3 G HN -0.495 7.736 8.290 -0.000 0.059 0.482 4 S N -1.202 114.497 115.700 -0.001 0.000 3.092 4 S HA -0.171 4.298 4.470 -0.001 0.000 0.857 4 S C -1.171 173.428 174.600 -0.001 0.000 1.014 4 S CA 0.378 58.578 58.200 -0.001 0.000 1.283 4 S CB 0.526 63.726 63.200 -0.001 0.000 0.910 4 S HN -0.081 8.228 8.310 -0.001 0.000 0.245 5 S N 3.327 119.026 115.700 -0.001 0.000 2.949 5 S HA 0.159 4.629 4.470 -0.001 0.000 0.246 5 S C -1.425 173.174 174.600 -0.001 0.000 0.899 5 S CA -0.039 58.161 58.200 -0.001 0.000 1.091 5 S CB 0.515 63.714 63.200 -0.001 0.000 1.199 5 S HN 0.282 8.592 8.310 -0.001 0.000 0.507 6 S N -1.603 114.096 115.700 -0.002 0.000 3.441 6 S HA -0.314 4.155 4.470 -0.002 0.000 0.521 6 S C 0.265 174.863 174.600 -0.003 0.000 0.703 6 S CA 0.682 58.881 58.200 -0.002 0.000 1.346 6 S CB -0.331 62.868 63.200 -0.002 0.000 1.241 6 S HN -0.064 8.245 8.310 -0.002 0.000 0.764 7 L N 3.988 125.210 121.223 -0.003 0.000 2.095 7 L HA -0.183 4.155 4.340 -0.003 0.000 0.204 7 L C 1.429 178.296 176.870 -0.004 0.000 1.080 7 L CA 3.072 57.910 54.840 -0.004 0.000 0.759 7 L CB 0.298 42.355 42.059 -0.004 0.000 0.914 7 L HN 0.520 8.748 8.230 -0.003 0.000 0.439 8 E N -0.929 119.268 120.200 -0.004 0.000 2.072 8 E HA -0.212 4.134 4.350 -0.006 0.000 0.190 8 E C 2.327 178.924 176.600 -0.005 0.000 0.982 8 E CA 3.140 59.537 56.400 -0.005 0.000 0.803 8 E CB -0.664 29.033 29.700 -0.005 0.000 0.755 8 E HN 0.434 8.791 8.360 -0.004 0.000 0.453 9 A N -0.744 122.073 122.820 -0.004 0.000 1.873 9 A HA -0.120 4.198 4.320 -0.005 0.000 0.215 9 A C 2.396 179.977 177.584 -0.004 0.000 1.186 9 A CA 2.957 54.991 52.037 -0.004 0.000 0.616 9 A CB -0.696 18.302 19.000 -0.003 0.000 0.823 9 A HN 0.171 8.319 8.150 -0.004 0.000 0.442 10 V N -1.672 118.240 119.914 -0.004 0.000 2.667 10 V HA -0.380 3.738 4.120 -0.003 0.000 0.252 10 V C 1.713 177.804 176.094 -0.005 0.000 1.065 10 V CA 3.394 65.692 62.300 -0.003 0.000 1.083 10 V CB -0.425 31.396 31.823 -0.002 0.000 0.692 10 V HN -0.326 7.747 8.190 -0.003 0.114 0.468 11 R N 0.927 121.423 120.500 -0.006 0.000 2.075 11 R HA -0.268 4.068 4.340 -0.008 0.000 0.232 11 R C 1.866 178.161 176.300 -0.009 0.000 1.126 11 R CA 3.685 59.780 56.100 -0.008 0.000 0.963 11 R CB -0.219 30.077 30.300 -0.008 0.000 0.858 11 R HN 0.227 8.262 8.270 -0.005 0.232 0.435 12 R N -2.337 118.159 120.500 -0.008 0.000 2.193 12 R HA -0.105 4.229 4.340 -0.011 0.000 0.213 12 R C 2.443 178.738 176.300 -0.009 0.000 1.055 12 R CA 2.830 58.924 56.100 -0.009 0.000 0.995 12 R CB -0.578 29.716 30.300 -0.009 0.000 0.893 12 R HN 0.107 8.373 8.270 -0.007 0.000 0.459 13 K N 0.444 120.840 120.400 -0.006 0.000 2.116 13 K HA -0.122 4.195 4.320 -0.005 0.000 0.203 13 K C 2.205 178.803 176.600 -0.003 0.000 1.052 13 K CA 2.374 58.659 56.287 -0.004 0.000 0.952 13 K CB -0.308 32.191 32.500 -0.002 0.000 0.729 13 K HN -0.339 7.781 8.250 -0.006 0.126 0.446 14 I N 0.823 121.390 120.570 -0.005 0.000 2.233 14 I HA -0.353 3.816 4.170 -0.001 0.000 0.243 14 I C 1.447 177.558 176.117 -0.009 0.000 1.093 14 I CA 2.162 63.459 61.300 -0.005 0.000 1.380 14 I CB -0.415 37.581 38.000 -0.006 0.000 1.067 14 I HN 0.425 8.519 8.210 -0.006 0.112 0.413 15 R N -0.820 119.672 120.500 -0.014 0.000 2.066 15 R HA -0.360 3.964 4.340 -0.027 0.000 0.232 15 R C 2.190 178.480 176.300 -0.017 0.000 1.131 15 R CA 4.124 60.211 56.100 -0.020 0.000 0.955 15 R CB -0.150 30.137 30.300 -0.021 0.000 0.851 15 R HN -0.160 8.102 8.270 -0.013 0.000 0.432 16 S N -0.600 115.093 115.700 -0.012 0.000 2.348 16 S HA -0.290 4.171 4.470 -0.016 0.000 0.221 16 S C 2.001 176.600 174.600 -0.002 0.000 1.033 16 S CA 3.611 61.804 58.200 -0.011 0.000 1.010 16 S CB -0.226 62.966 63.200 -0.013 0.000 0.891 16 S HN -0.257 7.929 8.310 -0.011 0.117 0.442 17 L N 0.743 121.967 121.223 0.003 0.000 2.042 17 L HA -0.444 3.907 4.340 0.017 0.000 0.210 17 L C 1.617 178.504 176.870 0.030 0.000 1.076 17 L CA 2.966 57.815 54.840 0.016 0.000 0.749 17 L CB -0.444 41.623 42.059 0.014 0.000 0.893 17 L HN 0.367 8.472 8.230 -0.000 0.125 0.432 18 Q N -0.644 119.165 119.800 0.015 0.000 2.030 18 Q HA -0.463 3.897 4.340 0.033 0.000 0.204 18 Q C 2.320 178.343 176.000 0.038 0.000 0.986 18 Q CA 3.693 59.504 55.803 0.013 0.000 0.843 18 Q CB -0.407 28.312 28.738 -0.032 0.000 0.904 18 Q HN 0.202 8.288 8.270 0.002 0.186 0.420 19 E N -1.173 119.041 120.200 0.022 0.000 2.085 19 E HA -0.414 3.967 4.350 0.051 0.000 0.194 19 E C 2.282 178.958 176.600 0.126 0.000 0.994 19 E CA 3.030 59.463 56.400 0.054 0.000 0.801 19 E CB -0.266 29.443 29.700 0.015 0.000 0.743 19 E HN -0.374 7.918 8.360 0.002 0.070 0.453 20 Q N -0.568 119.282 119.800 0.084 0.000 2.167 20 Q HA -0.321 4.094 4.340 0.125 0.000 0.202 20 Q C 2.003 178.097 176.000 0.156 0.000 0.970 20 Q CA 3.214 59.081 55.803 0.107 0.000 0.855 20 Q CB -0.223 28.542 28.738 0.046 0.000 0.911 20 Q HN 0.002 8.219 8.270 0.047 0.081 0.438 21 N N 0.520 119.305 118.700 0.142 0.000 2.120 21 N HA -0.319 4.487 4.740 0.110 0.000 0.188 21 N C 2.548 178.184 175.510 0.211 0.000 1.024 21 N CA 3.850 56.991 53.050 0.152 0.000 0.852 21 N CB 0.213 38.789 38.487 0.149 0.000 1.003 21 N HN 0.378 8.605 8.380 0.115 0.222 0.424 22 Y N -1.049 119.285 120.300 0.055 0.000 2.457 22 Y HA -0.071 4.495 4.550 0.026 0.000 0.292 22 Y C 2.295 178.230 175.900 0.059 0.000 1.125 22 Y CA 2.223 60.351 58.100 0.046 0.000 1.254 22 Y CB -0.046 38.440 38.460 0.044 0.000 1.012 22 Y HN -0.071 8.427 8.280 0.365 0.000 0.555 23 H N 1.406 120.555 119.070 0.132 0.000 2.372 23 H HA -0.154 4.439 4.556 0.061 0.000 0.301 23 H C 2.251 177.593 175.328 0.023 0.000 1.065 23 H CA 4.061 60.148 56.048 0.065 0.000 1.364 23 H CB 0.489 30.287 29.762 0.060 0.000 1.406 23 H HN -0.075 8.268 8.280 0.333 0.137 0.521 24 L N -1.673 119.628 121.223 0.130 0.000 2.179 24 L HA -0.220 4.142 4.340 0.037 0.000 0.208 24 L C 1.341 178.200 176.870 -0.018 0.000 1.096 24 L CA 2.536 57.408 54.840 0.055 0.000 0.779 24 L CB 0.116 42.226 42.059 0.084 0.000 0.922 24 L HN 0.872 9.093 8.230 0.185 0.120 0.443 25 E N 0.314 120.498 120.200 -0.027 0.000 2.072 25 E HA -0.374 3.943 4.350 -0.056 0.000 0.191 25 E C 2.304 178.823 176.600 -0.135 0.000 0.985 25 E CA 3.575 59.925 56.400 -0.084 0.000 0.801 25 E CB -0.312 29.315 29.700 -0.121 0.000 0.750 25 E HN 0.143 8.329 8.360 0.015 0.183 0.452 26 N N -1.249 117.349 118.700 -0.170 0.000 2.354 26 N HA -0.153 4.481 4.740 -0.177 0.000 0.179 26 N C 2.372 177.789 175.510 -0.155 0.000 1.021 26 N CA 2.849 55.793 53.050 -0.178 0.000 0.887 26 N CB -0.003 38.372 38.487 -0.187 0.000 0.974 26 N HN -0.225 7.953 8.380 -0.158 0.107 0.437 27 E N 1.622 121.717 120.200 -0.174 0.000 2.047 27 E HA -0.202 4.044 4.350 -0.173 0.000 0.191 27 E C 2.458 179.004 176.600 -0.089 0.000 0.987 27 E CA 2.891 59.196 56.400 -0.159 0.000 0.799 27 E CB -0.244 29.348 29.700 -0.180 0.000 0.752 27 E HN -0.330 7.720 8.360 -0.177 0.204 0.449 28 V N 0.105 119.978 119.914 -0.069 0.000 2.307 28 V HA -0.409 3.689 4.120 -0.037 0.000 0.245 28 V C 1.111 177.174 176.094 -0.052 0.000 1.045 28 V CA 3.497 65.769 62.300 -0.047 0.000 1.024 28 V CB -0.124 31.680 31.823 -0.033 0.000 0.651 28 V HN 0.139 8.170 8.190 -0.070 0.117 0.449 29 A N -0.593 122.187 122.820 -0.067 0.000 1.851 29 A HA -0.343 3.945 4.320 -0.053 0.000 0.216 29 A C 1.741 179.289 177.584 -0.059 0.000 1.195 29 A CA 3.534 55.532 52.037 -0.065 0.000 0.622 29 A CB -0.966 17.982 19.000 -0.086 0.000 0.831 29 A HN -0.160 7.835 8.150 -0.080 0.107 0.444 30 R N -1.531 118.927 120.500 -0.070 0.000 2.152 30 R HA -0.219 4.089 4.340 -0.053 0.000 0.232 30 R C 2.215 178.487 176.300 -0.047 0.000 1.117 30 R CA 2.592 58.657 56.100 -0.060 0.000 0.981 30 R CB 0.032 30.290 30.300 -0.070 0.000 0.870 30 R HN 0.025 8.120 8.270 -0.086 0.122 0.451 31 L N 0.172 121.366 121.223 -0.048 0.000 2.017 31 L HA -0.228 4.092 4.340 -0.033 0.000 0.208 31 L C 1.396 178.250 176.870 -0.028 0.000 1.073 31 L CA 3.514 58.333 54.840 -0.035 0.000 0.745 31 L CB -0.357 41.682 42.059 -0.033 0.000 0.894 31 L HN 0.037 7.999 8.230 -0.055 0.234 0.432 32 K N -1.250 119.133 120.400 -0.029 0.000 2.002 32 K HA -0.462 3.847 4.320 -0.019 0.000 0.209 32 K C 2.262 178.848 176.600 -0.023 0.000 1.048 32 K CA 3.820 60.093 56.287 -0.023 0.000 0.930 32 K CB -0.417 32.069 32.500 -0.024 0.000 0.714 32 K HN -0.018 8.212 8.250 -0.033 0.000 0.438 33 K N -0.947 119.437 120.400 -0.027 0.000 2.074 33 K HA -0.315 3.992 4.320 -0.022 0.000 0.209 33 K C 2.646 179.233 176.600 -0.021 0.000 1.048 33 K CA 3.111 59.383 56.287 -0.025 0.000 0.926 33 K CB -0.045 32.437 32.500 -0.029 0.000 0.713 33 K HN -0.507 7.724 8.250 -0.032 0.000 0.444 34 L N -2.535 118.674 121.223 -0.023 0.000 2.093 34 L HA -0.247 4.082 4.340 -0.018 0.000 0.208 34 L C 1.050 177.911 176.870 -0.015 0.000 1.085 34 L CA 2.410 57.239 54.840 -0.019 0.000 0.755 34 L CB 0.195 42.241 42.059 -0.021 0.000 0.904 34 L HN -0.048 7.973 8.230 -0.027 0.193 0.435 35 V N -3.307 116.598 119.914 -0.016 0.000 2.325 35 V HA -0.058 4.055 4.120 -0.011 0.000 0.229 35 V C 1.512 177.599 176.094 -0.012 0.000 1.062 35 V CA 1.144 63.436 62.300 -0.013 0.000 1.039 35 V CB 0.219 32.034 31.823 -0.012 0.000 0.667 35 V HN -0.111 7.857 8.190 -0.018 0.210 0.474 36 G N -0.312 108.481 108.800 -0.012 0.000 2.422 36 G HA2 -0.277 3.676 3.960 -0.011 0.000 0.301 36 G HA3 -0.277 3.676 3.960 -0.012 0.000 0.301 36 G C -0.523 174.371 174.900 -0.009 0.000 0.981 36 G CA 0.705 45.798 45.100 -0.011 0.000 0.994 36 G HN -0.512 7.708 8.290 -0.014 0.062 0.514 37 E N -1.434 118.761 120.200 -0.008 0.000 3.056 37 E HA -0.235 4.111 4.350 -0.007 0.000 0.275 37 E C 1.083 177.679 176.600 -0.006 0.000 1.468 37 E CA -0.785 55.611 56.400 -0.007 0.000 1.219 37 E CB 0.795 30.491 29.700 -0.006 0.000 1.119 37 E HN -0.253 8.101 8.360 -0.009 0.000 0.710 38 R N 0.000 120.497 120.500 -0.005 0.000 0.000 38 R HA 0.000 4.338 4.340 -0.004 0.000 0.000 38 R CA 0.000 56.097 56.100 -0.005 0.000 0.000 38 R CB 0.000 30.297 30.300 -0.005 0.000 0.000 38 R HN 0.000 8.267 8.270 -0.005 0.000 0.000