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_A 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 A N 0.076 122.895 122.820 -0.001 0.000 6.131 2 A HA -0.198 4.121 4.320 -0.001 0.000 0.421 2 A C -0.567 177.016 177.584 -0.001 0.000 1.585 2 A CA -0.173 51.864 52.037 -0.001 0.000 0.641 2 A CB 0.181 19.181 19.000 -0.001 0.000 2.282 2 A HN 0.281 8.430 8.150 -0.002 0.000 0.449 3 G N -1.286 107.514 108.800 -0.001 0.000 1.732 3 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.054 3 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.054 3 G C -0.829 174.071 174.900 -0.001 0.000 0.951 3 G CA -0.240 44.860 45.100 -0.001 0.000 1.146 3 G HN 0.205 8.494 8.290 -0.001 0.000 0.353 4 S N 0.507 116.207 115.700 -0.001 0.000 4.056 4 S HA -0.064 4.405 4.470 -0.001 0.000 0.584 4 S C -1.754 172.846 174.600 -0.000 0.000 0.697 4 S CA -0.124 58.075 58.200 -0.001 0.000 1.339 4 S CB -0.322 62.878 63.200 -0.001 0.000 0.765 4 S HN 0.224 8.533 8.310 -0.001 0.000 0.764 5 S N 2.553 118.253 115.700 -0.000 0.000 2.354 5 S HA 0.040 4.510 4.470 0.000 0.000 0.306 5 S C -0.814 173.787 174.600 0.000 0.000 0.900 5 S CA 0.711 58.911 58.200 0.000 0.000 0.921 5 S CB 0.793 63.993 63.200 0.000 0.000 1.209 5 S HN -0.381 7.929 8.310 -0.000 0.000 0.433 6 S N 2.046 117.747 115.700 0.001 0.000 3.270 6 S HA -0.325 4.146 4.470 0.001 0.000 0.293 6 S C 1.168 175.768 174.600 0.001 0.000 1.278 6 S CA 1.178 59.379 58.200 0.001 0.000 1.038 6 S CB -0.106 63.095 63.200 0.001 0.000 1.218 6 S HN 0.533 8.843 8.310 0.000 0.000 0.659 7 L N 1.464 122.687 121.223 0.000 0.000 2.137 7 L HA -0.318 4.022 4.340 -0.000 0.000 0.213 7 L C 0.904 177.773 176.870 -0.001 0.000 1.085 7 L CA 3.040 57.880 54.840 -0.001 0.000 0.760 7 L CB -0.334 41.725 42.059 -0.001 0.000 0.893 7 L HN -0.015 8.160 8.230 -0.000 0.055 0.434 8 E N -1.987 118.213 120.200 -0.000 0.000 2.076 8 E HA -0.237 4.112 4.350 -0.001 0.000 0.190 8 E C 1.823 178.424 176.600 0.001 0.000 0.979 8 E CA 2.639 59.039 56.400 0.000 0.000 0.807 8 E CB -0.767 28.933 29.700 0.000 0.000 0.761 8 E HN 0.536 8.872 8.360 -0.000 0.024 0.454 9 A N 0.114 122.935 122.820 0.002 0.000 1.873 9 A HA -0.175 4.146 4.320 0.003 0.000 0.215 9 A C 2.334 179.920 177.584 0.003 0.000 1.186 9 A CA 2.713 54.752 52.037 0.003 0.000 0.616 9 A CB -0.623 18.379 19.000 0.003 0.000 0.823 9 A HN -0.031 8.013 8.150 0.001 0.106 0.442 10 V N -0.497 119.418 119.914 0.002 0.000 2.453 10 V HA -0.377 3.745 4.120 0.004 0.000 0.247 10 V C 1.163 177.258 176.094 0.002 0.000 1.048 10 V CA 3.280 65.582 62.300 0.002 0.000 1.049 10 V CB -0.003 31.821 31.823 0.002 0.000 0.672 10 V HN 0.473 8.555 8.190 0.002 0.109 0.457 11 R N -0.649 119.852 120.500 0.000 0.000 2.120 11 R HA -0.334 4.004 4.340 -0.002 0.000 0.234 11 R C 2.206 178.506 176.300 -0.000 0.000 1.123 11 R CA 3.490 59.589 56.100 -0.001 0.000 0.975 11 R CB -0.332 29.967 30.300 -0.003 0.000 0.866 11 R HN 0.196 8.273 8.270 0.000 0.194 0.446 12 R N -1.754 118.747 120.500 0.002 0.000 2.127 12 R HA -0.174 4.168 4.340 0.003 0.000 0.217 12 R C 2.099 178.404 176.300 0.007 0.000 1.074 12 R CA 2.902 59.004 56.100 0.004 0.000 0.991 12 R CB -0.146 30.157 30.300 0.005 0.000 0.895 12 R HN -0.024 8.042 8.270 0.002 0.205 0.450 13 K N 0.412 120.816 120.400 0.007 0.000 2.155 13 K HA -0.195 4.132 4.320 0.012 0.000 0.203 13 K C 2.620 179.226 176.600 0.010 0.000 1.052 13 K CA 3.138 59.431 56.287 0.010 0.000 0.948 13 K CB -0.282 32.223 32.500 0.008 0.000 0.728 13 K HN -0.272 7.881 8.250 0.005 0.100 0.448 14 I N 0.648 121.222 120.570 0.006 0.000 2.277 14 I HA -0.304 3.870 4.170 0.007 0.000 0.243 14 I C 1.148 177.266 176.117 0.002 0.000 1.094 14 I CA 1.915 63.218 61.300 0.004 0.000 1.393 14 I CB -0.365 37.635 38.000 0.000 0.000 1.078 14 I HN 0.498 8.599 8.210 0.004 0.111 0.417 15 R N -0.351 120.148 120.500 -0.001 0.000 2.081 15 R HA -0.407 3.923 4.340 -0.017 0.000 0.235 15 R C 2.157 178.459 176.300 0.004 0.000 1.131 15 R CA 4.079 60.175 56.100 -0.007 0.000 0.960 15 R CB -0.137 30.158 30.300 -0.008 0.000 0.856 15 R HN 0.011 8.171 8.270 -0.001 0.110 0.436 16 S N 0.640 116.349 115.700 0.015 0.000 2.338 16 S HA -0.271 4.221 4.470 0.037 0.000 0.218 16 S C 1.943 176.567 174.600 0.040 0.000 1.032 16 S CA 3.523 61.741 58.200 0.030 0.000 0.999 16 S CB -0.114 63.103 63.200 0.028 0.000 0.905 16 S HN 0.060 8.257 8.310 0.012 0.120 0.439 17 L N 0.937 122.178 121.223 0.031 0.000 2.081 17 L HA -0.444 3.922 4.340 0.043 0.000 0.212 17 L C 1.700 178.594 176.870 0.041 0.000 1.080 17 L CA 3.031 57.892 54.840 0.036 0.000 0.754 17 L CB -0.514 41.561 42.059 0.026 0.000 0.893 17 L HN 0.047 8.172 8.230 0.023 0.118 0.433 18 Q N -0.804 119.012 119.800 0.026 0.000 2.020 18 Q HA -0.418 3.942 4.340 0.033 0.000 0.202 18 Q C 2.306 178.320 176.000 0.023 0.000 0.982 18 Q CA 3.572 59.386 55.803 0.018 0.000 0.838 18 Q CB -0.350 28.378 28.738 -0.016 0.000 0.899 18 Q HN 0.301 8.390 8.270 0.016 0.191 0.423 19 E N -1.216 118.990 120.200 0.009 0.000 2.118 19 E HA -0.388 3.894 4.350 -0.114 0.000 0.195 19 E C 2.329 178.978 176.600 0.082 0.000 0.992 19 E CA 3.169 59.561 56.400 -0.012 0.000 0.804 19 E CB -0.425 29.300 29.700 0.043 0.000 0.741 19 E HN -0.355 7.944 8.360 0.012 0.068 0.458 20 Q N -0.509 119.375 119.800 0.140 0.000 2.167 20 Q HA -0.315 4.193 4.340 0.279 0.000 0.202 20 Q C 2.093 178.176 176.000 0.139 0.000 0.970 20 Q CA 3.266 59.173 55.803 0.173 0.000 0.855 20 Q CB -0.187 28.617 28.738 0.109 0.000 0.911 20 Q HN 0.301 8.549 8.270 0.102 0.082 0.438 21 N N 0.444 119.208 118.700 0.106 0.000 2.084 21 N HA -0.321 4.462 4.740 0.071 0.000 0.190 21 N C 2.413 177.989 175.510 0.111 0.000 1.030 21 N CA 3.485 56.592 53.050 0.095 0.000 0.849 21 N CB 0.290 38.833 38.487 0.093 0.000 1.012 21 N HN 0.072 8.287 8.380 0.091 0.219 0.423 22 Y N 0.121 120.396 120.300 -0.042 0.000 2.457 22 Y HA -0.281 4.244 4.550 -0.042 0.000 0.292 22 Y C 2.487 178.355 175.900 -0.054 0.000 1.125 22 Y CA 3.704 61.758 58.100 -0.076 0.000 1.254 22 Y CB 0.066 38.433 38.460 -0.154 0.000 1.012 22 Y HN 0.042 8.452 8.280 0.216 0.000 0.555 23 H N 0.200 119.346 119.070 0.127 0.000 2.372 23 H HA -0.128 4.471 4.556 0.072 0.000 0.301 23 H C 2.456 177.792 175.328 0.013 0.000 1.065 23 H CA 3.558 59.645 56.048 0.065 0.000 1.364 23 H CB 0.305 30.105 29.762 0.062 0.000 1.406 23 H HN -0.003 8.156 8.280 0.174 0.225 0.521 24 L N -1.864 119.442 121.223 0.139 0.000 2.240 24 L HA -0.119 4.255 4.340 0.057 0.000 0.211 24 L C 2.070 178.947 176.870 0.010 0.000 1.106 24 L CA 2.198 57.074 54.840 0.061 0.000 0.793 24 L CB -0.605 41.485 42.059 0.052 0.000 0.927 24 L HN 0.657 8.860 8.230 0.151 0.117 0.446 25 E N 0.803 120.990 120.200 -0.022 0.000 2.047 25 E HA -0.373 3.941 4.350 -0.059 0.000 0.191 25 E C 2.332 178.858 176.600 -0.123 0.000 0.987 25 E CA 3.576 59.921 56.400 -0.092 0.000 0.799 25 E CB -0.266 29.337 29.700 -0.163 0.000 0.752 25 E HN 0.319 8.474 8.360 -0.003 0.203 0.449 26 N N -1.279 117.333 118.700 -0.146 0.000 2.300 26 N HA -0.177 4.470 4.740 -0.155 0.000 0.179 26 N C 2.377 177.865 175.510 -0.037 0.000 1.016 26 N CA 2.847 55.825 53.050 -0.120 0.000 0.876 26 N CB -0.038 38.382 38.487 -0.110 0.000 0.979 26 N HN -0.159 8.025 8.380 -0.142 0.111 0.432 27 E N 1.379 121.579 120.200 -0.001 0.000 2.015 27 E HA -0.221 4.137 4.350 0.013 0.000 0.191 27 E C 2.325 178.921 176.600 -0.005 0.000 0.991 27 E CA 2.992 59.399 56.400 0.011 0.000 0.802 27 E CB -0.136 29.581 29.700 0.028 0.000 0.759 27 E HN -0.353 7.822 8.360 0.015 0.194 0.447 28 V N 0.276 120.184 119.914 -0.009 0.000 2.255 28 V HA -0.507 3.608 4.120 -0.008 0.000 0.247 28 V C 1.227 177.309 176.094 -0.020 0.000 1.051 28 V CA 3.790 66.083 62.300 -0.012 0.000 1.018 28 V CB -0.204 31.611 31.823 -0.012 0.000 0.641 28 V HN 0.163 8.223 8.190 -0.006 0.127 0.445 29 A N -1.173 121.628 122.820 -0.033 0.000 1.859 29 A HA -0.438 3.862 4.320 -0.032 0.000 0.218 29 A C 1.861 179.429 177.584 -0.027 0.000 1.209 29 A CA 3.477 55.492 52.037 -0.037 0.000 0.639 29 A CB -1.096 17.868 19.000 -0.060 0.000 0.835 29 A HN -0.312 7.813 8.150 -0.042 0.000 0.450 30 R N -1.864 118.620 120.500 -0.026 0.000 2.200 30 R HA -0.281 4.049 4.340 -0.017 0.000 0.234 30 R C 2.319 178.613 176.300 -0.011 0.000 1.127 30 R CA 2.895 58.985 56.100 -0.016 0.000 0.989 30 R CB -0.031 30.262 30.300 -0.011 0.000 0.869 30 R HN -0.358 7.893 8.270 -0.032 0.000 0.459 31 L N -0.161 121.055 121.223 -0.011 0.000 1.973 31 L HA -0.201 4.135 4.340 -0.006 0.000 0.208 31 L C 1.277 178.142 176.870 -0.009 0.000 1.073 31 L CA 2.595 57.430 54.840 -0.008 0.000 0.746 31 L CB -0.416 41.639 42.059 -0.007 0.000 0.891 31 L HN -0.741 7.305 8.230 -0.013 0.177 0.433 32 K N -1.332 119.061 120.400 -0.010 0.000 2.173 32 K HA -0.482 3.833 4.320 -0.008 0.000 0.207 32 K C 2.725 179.320 176.600 -0.009 0.000 1.046 32 K CA 4.093 60.374 56.287 -0.010 0.000 0.929 32 K CB -0.530 31.963 32.500 -0.012 0.000 0.720 32 K HN 0.462 8.603 8.250 -0.012 0.101 0.453 33 K N -2.017 118.377 120.400 -0.010 0.000 2.167 33 K HA -0.173 4.142 4.320 -0.009 0.000 0.203 33 K C 2.084 178.680 176.600 -0.007 0.000 1.052 33 K CA 1.995 58.277 56.287 -0.009 0.000 0.956 33 K CB 0.015 32.508 32.500 -0.011 0.000 0.735 33 K HN -0.397 7.742 8.250 -0.012 0.103 0.451 34 L N -1.608 119.611 121.223 -0.007 0.000 2.049 34 L HA -0.138 4.199 4.340 -0.004 0.000 0.203 34 L C 1.370 178.238 176.870 -0.004 0.000 1.074 34 L CA 2.638 57.475 54.840 -0.005 0.000 0.749 34 L CB 0.256 42.312 42.059 -0.004 0.000 0.907 34 L HN -0.394 7.597 8.230 -0.007 0.235 0.439 35 V N -5.944 113.968 119.914 -0.005 0.000 2.233 35 V HA -0.282 3.836 4.120 -0.004 0.000 0.247 35 V C 1.721 177.812 176.094 -0.004 0.000 1.050 35 V CA 1.682 63.980 62.300 -0.004 0.000 1.010 35 V CB -0.856 30.964 31.823 -0.005 0.000 0.637 35 V HN 0.335 8.387 8.190 -0.005 0.135 0.444 36 G N 0.017 108.815 108.800 -0.005 0.000 2.473 36 G HA2 -0.323 3.634 3.960 -0.005 0.000 0.307 36 G HA3 -0.323 3.634 3.960 -0.004 0.000 0.307 36 G C -0.423 174.475 174.900 -0.004 0.000 0.937 36 G CA 0.886 45.983 45.100 -0.004 0.000 0.947 36 G HN -0.564 7.723 8.290 -0.005 0.000 0.513 37 E N -1.515 118.683 120.200 -0.003 0.000 3.136 37 E HA -0.156 4.192 4.350 -0.003 0.000 0.271 37 E C 1.001 177.599 176.600 -0.003 0.000 1.454 37 E CA -0.926 55.472 56.400 -0.003 0.000 1.194 37 E CB 0.791 30.489 29.700 -0.003 0.000 1.175 37 E HN -0.295 8.050 8.360 -0.004 0.013 0.726 38 R N 0.000 120.499 120.500 -0.002 0.000 0.000 38 R HA 0.000 4.339 4.340 -0.002 0.000 0.000 38 R CA 0.000 56.099 56.100 -0.002 0.000 0.000 38 R CB 0.000 30.299 30.300 -0.002 0.000 0.000 38 R HN 0.000 8.269 8.270 -0.002 0.000 0.000