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 1kbh_1_A DATA FIRST_RESID 1 DATA SEQUENCE EGQSDERALL DQLHTLLSNT DATGLEEIDR ALGIPELVNQ GQALEPK 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 E HA 0.000 4.353 4.350 0.004 0.000 0.291 1 E C 0.000 176.603 176.600 0.005 0.000 1.382 1 E CA 0.000 56.403 56.400 0.005 0.000 0.976 1 E CB 0.000 29.704 29.700 0.006 0.000 0.812 2 G N -1.154 107.649 108.800 0.005 0.000 3.774 2 G HA2 0.272 4.235 3.960 0.005 0.000 0.287 2 G HA3 0.272 4.234 3.960 0.004 0.000 0.287 2 G C -0.953 173.950 174.900 0.006 0.000 1.030 2 G CA -0.620 44.483 45.100 0.005 0.000 0.824 2 G HN 0.058 8.705 8.290 0.005 -0.354 0.518 3 Q N -0.354 119.451 119.800 0.008 0.000 2.287 3 Q HA -0.484 3.944 4.340 0.010 -0.082 0.333 3 Q C -1.054 174.951 176.000 0.008 0.000 1.157 3 Q CA 1.572 57.381 55.803 0.010 0.000 1.112 3 Q CB -1.223 27.523 28.738 0.014 0.000 1.268 3 Q HN 0.326 8.650 8.270 0.008 -0.049 0.294 4 S N 2.921 118.625 115.700 0.006 0.000 3.829 4 S HA 0.070 4.542 4.470 0.003 0.000 0.201 4 S C 0.373 174.974 174.600 0.001 0.000 1.005 4 S CA 1.521 59.723 58.200 0.003 0.000 0.935 4 S CB 0.913 64.114 63.200 0.002 0.000 1.181 4 S HN 0.473 9.244 8.310 0.006 -0.457 0.622 5 D N 0.235 120.635 120.400 0.000 0.000 2.213 5 D HA -0.057 4.581 4.640 -0.005 0.000 0.205 5 D C 1.448 177.747 176.300 -0.001 0.000 0.961 5 D CA 3.171 57.170 54.000 -0.002 0.000 0.853 5 D CB -0.509 40.289 40.800 -0.002 0.000 0.967 5 D HN 0.169 8.540 8.370 0.001 0.000 0.496 6 E N 0.728 120.930 120.200 0.003 0.000 2.051 6 E HA -0.267 4.086 4.350 0.006 0.000 0.192 6 E C 2.231 178.837 176.600 0.010 0.000 0.991 6 E CA 3.306 59.710 56.400 0.007 0.000 0.799 6 E CB -0.859 28.847 29.700 0.009 0.000 0.748 6 E HN 0.281 8.643 8.360 0.003 0.000 0.449 7 R N -0.513 119.994 120.500 0.011 0.000 2.070 7 R HA -0.273 4.084 4.340 0.029 0.000 0.232 7 R C 1.729 178.030 176.300 0.001 0.000 1.138 7 R CA 2.776 58.886 56.100 0.016 0.000 0.936 7 R CB -0.749 29.561 30.300 0.016 0.000 0.839 7 R HN 0.040 8.415 8.270 0.008 -0.100 0.429 8 A N -0.812 122.003 122.820 -0.009 0.000 1.940 8 A HA -0.238 4.063 4.320 -0.031 0.000 0.219 8 A C 2.084 179.645 177.584 -0.037 0.000 1.176 8 A CA 3.028 55.050 52.037 -0.024 0.000 0.631 8 A CB -0.579 18.410 19.000 -0.018 0.000 0.814 8 A HN -0.354 7.794 8.150 -0.004 0.000 0.446 9 L N -2.688 118.520 121.223 -0.024 0.000 2.179 9 L HA -0.046 4.271 4.340 -0.037 0.000 0.208 9 L C 1.653 178.504 176.870 -0.032 0.000 1.096 9 L CA 2.826 57.649 54.840 -0.027 0.000 0.779 9 L CB -0.981 41.069 42.059 -0.015 0.000 0.922 9 L HN 0.308 8.417 8.230 -0.014 0.113 0.443 10 L N 1.086 122.301 121.223 -0.013 0.000 2.017 10 L HA -0.393 3.964 4.340 0.028 0.000 0.208 10 L C 1.545 178.374 176.870 -0.069 0.000 1.073 10 L CA 3.237 58.087 54.840 0.016 0.000 0.745 10 L CB -0.708 41.389 42.059 0.064 0.000 0.894 10 L HN 0.127 8.355 8.230 -0.003 0.000 0.432 11 D N -0.969 119.341 120.400 -0.150 0.000 2.092 11 D HA -0.350 3.753 4.640 -0.896 0.000 0.193 11 D C 2.678 178.676 176.300 -0.502 0.000 0.994 11 D CA 4.076 57.813 54.000 -0.439 0.000 0.828 11 D CB -0.278 40.412 40.800 -0.185 0.000 0.963 11 D HN 0.458 8.679 8.370 -0.064 0.110 0.450 12 Q N -0.808 118.852 119.800 -0.234 0.000 2.167 12 Q HA -0.248 3.987 4.340 -0.175 0.000 0.202 12 Q C 2.170 178.087 176.000 -0.139 0.000 0.970 12 Q CA 2.864 58.569 55.803 -0.164 0.000 0.855 12 Q CB -0.856 27.828 28.738 -0.090 0.000 0.911 12 Q HN -0.271 7.904 8.270 -0.159 0.000 0.438 13 L N 0.884 122.040 121.223 -0.113 0.000 2.072 13 L HA -0.218 4.102 4.340 -0.032 0.000 0.205 13 L C 1.509 178.377 176.870 -0.003 0.000 1.079 13 L CA 2.752 57.567 54.840 -0.042 0.000 0.752 13 L CB -0.298 41.755 42.059 -0.009 0.000 0.906 13 L HN -0.160 7.912 8.230 -0.114 0.089 0.436 14 H N -2.712 116.358 119.070 -0.000 0.000 2.462 14 H HA -0.173 4.383 4.556 -0.000 0.000 0.292 14 H C 2.109 177.437 175.328 -0.000 0.000 1.049 14 H CA 3.300 59.348 56.048 -0.000 0.000 1.334 14 H CB -0.201 29.561 29.762 -0.000 0.000 1.404 14 H HN 0.706 8.804 8.280 -0.128 0.105 0.544 15 T N 4.522 119.001 114.554 -0.125 0.000 2.701 15 T HA -0.317 4.078 4.350 0.075 0.000 0.263 15 T C 2.345 177.047 174.700 0.003 0.000 1.040 15 T CA 4.374 66.453 62.100 -0.036 0.000 1.147 15 T CB 0.008 68.805 68.868 -0.120 0.000 0.865 15 T HN 0.115 8.093 8.240 -0.412 0.015 0.426 16 L N 2.702 123.916 121.223 -0.016 0.000 1.971 16 L HA -0.306 4.033 4.340 -0.002 0.000 0.215 16 L C 1.530 178.412 176.870 0.020 0.000 1.072 16 L CA 3.341 58.181 54.840 0.000 0.000 0.758 16 L CB 0.103 42.157 42.059 -0.007 0.000 0.889 16 L HN 0.025 8.226 8.230 -0.048 0.000 0.433 17 L N -5.516 115.729 121.223 0.035 0.000 2.622 17 L HA -0.111 4.245 4.340 0.028 0.000 0.233 17 L C -0.262 176.636 176.870 0.047 0.000 1.156 17 L CA 1.199 56.063 54.840 0.041 0.000 0.866 17 L CB -0.398 41.691 42.059 0.049 0.000 0.980 17 L HN -0.040 8.211 8.230 0.035 0.000 0.448 18 S N -5.062 110.674 115.700 0.059 0.000 3.082 18 S HA 0.106 4.598 4.470 0.036 0.000 0.253 18 S C 0.333 174.960 174.600 0.044 0.000 0.961 18 S CA -0.411 57.821 58.200 0.053 0.000 1.129 18 S CB 0.553 63.795 63.200 0.069 0.000 1.083 18 S HN -0.657 7.497 8.310 0.064 0.194 0.605 19 N N 2.447 121.167 118.700 0.034 0.000 2.651 19 N HA -0.230 4.542 4.740 0.026 -0.016 0.193 19 N C 0.071 175.592 175.510 0.018 0.000 1.149 19 N CA 1.975 55.039 53.050 0.023 0.000 0.933 19 N CB -0.112 38.383 38.487 0.014 0.000 0.974 19 N HN -0.283 8.014 8.380 0.032 0.103 0.448 20 T N -5.706 108.859 114.554 0.018 0.000 13.238 20 T HA -0.198 4.161 4.350 0.014 0.000 0.399 20 T C -1.657 173.050 174.700 0.012 0.000 1.590 20 T CA 0.955 63.063 62.100 0.014 0.000 2.617 20 T CB -0.199 68.675 68.868 0.010 0.000 2.529 20 T HN -0.105 7.972 8.240 0.023 0.178 0.190 21 D N 2.141 122.547 120.400 0.011 0.000 2.825 21 D HA 0.165 4.811 4.640 0.010 0.000 0.327 21 D C -2.078 174.227 176.300 0.008 0.000 1.277 21 D CA -0.245 53.760 54.000 0.009 0.000 0.950 21 D CB 3.121 43.925 40.800 0.007 0.000 1.438 21 D HN -0.117 8.258 8.370 0.010 0.000 0.526 22 A N -1.125 121.700 122.820 0.007 0.000 2.555 22 A HA 0.189 4.513 4.320 0.005 0.000 0.297 22 A C -0.336 177.251 177.584 0.005 0.000 1.060 22 A CA 0.037 52.077 52.037 0.006 0.000 0.710 22 A CB 2.573 21.577 19.000 0.006 0.000 1.282 22 A HN -0.206 7.947 8.150 0.007 0.000 0.399 23 T N 1.915 116.472 114.554 0.004 0.000 2.946 23 T HA -0.252 4.099 4.350 0.003 0.000 0.271 23 T C 0.736 175.438 174.700 0.003 0.000 1.104 23 T CA 2.017 64.119 62.100 0.003 0.000 1.114 23 T CB 0.081 68.951 68.868 0.003 0.000 0.867 23 T HN 0.371 8.613 8.240 0.004 0.000 0.513 24 G N -1.801 107.001 108.800 0.003 0.000 2.921 24 G HA2 0.195 4.157 3.960 0.003 0.000 0.213 24 G HA3 0.195 4.157 3.960 0.003 0.000 0.213 24 G C 0.592 175.495 174.900 0.004 0.000 1.143 24 G CA -0.221 44.881 45.100 0.003 0.000 0.764 24 G HN -0.378 7.876 8.290 0.004 0.038 0.542 25 L N 2.315 123.541 121.223 0.005 0.000 2.189 25 L HA -0.310 4.034 4.340 0.006 0.000 0.214 25 L C 0.990 177.862 176.870 0.005 0.000 1.097 25 L CA 2.242 57.085 54.840 0.006 0.000 0.764 25 L CB -0.023 42.040 42.059 0.007 0.000 0.900 25 L HN -0.044 8.062 8.230 0.005 0.127 0.436 26 E N -0.410 119.792 120.200 0.004 0.000 2.058 26 E HA -0.417 3.935 4.350 0.003 0.000 0.194 26 E C 1.840 178.442 176.600 0.002 0.000 0.997 26 E CA 2.881 59.283 56.400 0.003 0.000 0.801 26 E CB -1.537 28.165 29.700 0.002 0.000 0.746 26 E HN -0.156 8.175 8.360 0.004 0.031 0.450 27 E N -0.021 120.180 120.200 0.002 0.000 2.047 27 E HA -0.256 4.095 4.350 0.002 0.000 0.191 27 E C 2.357 178.958 176.600 0.002 0.000 0.987 27 E CA 2.876 59.277 56.400 0.002 0.000 0.799 27 E CB -0.153 29.548 29.700 0.002 0.000 0.752 27 E HN -0.593 7.676 8.360 0.003 0.092 0.449 28 I N -1.366 119.206 120.570 0.003 0.000 2.264 28 I HA -0.479 3.693 4.170 0.003 0.000 0.248 28 I C 2.408 178.527 176.117 0.003 0.000 1.111 28 I CA 2.841 64.143 61.300 0.003 0.000 1.382 28 I CB -1.464 36.539 38.000 0.005 0.000 1.060 28 I HN -0.510 7.702 8.210 0.003 0.000 0.418 29 D N -0.520 119.881 120.400 0.003 0.000 2.084 29 D HA -0.216 4.424 4.640 0.001 0.000 0.196 29 D C 2.636 178.937 176.300 0.000 0.000 0.985 29 D CA 3.397 57.398 54.000 0.001 0.000 0.826 29 D CB -0.334 40.467 40.800 0.002 0.000 0.978 29 D HN 0.084 8.448 8.370 0.003 0.008 0.456 30 R N -0.792 119.709 120.500 0.001 0.000 2.115 30 R HA -0.188 4.151 4.340 -0.000 0.000 0.230 30 R C 2.770 179.070 176.300 0.000 0.000 1.111 30 R CA 2.708 58.808 56.100 0.000 0.000 0.976 30 R CB -0.562 29.738 30.300 0.000 0.000 0.870 30 R HN -0.053 8.218 8.270 0.001 0.000 0.445 31 A N 0.476 123.296 122.820 0.001 0.000 2.125 31 A HA -0.121 4.199 4.320 0.000 0.000 0.219 31 A C 0.482 178.067 177.584 0.000 0.000 1.156 31 A CA 2.395 54.433 52.037 0.001 0.000 0.671 31 A CB -0.483 18.518 19.000 0.001 0.000 0.794 31 A HN 0.653 8.696 8.150 0.001 0.108 0.459 32 L N -4.746 116.477 121.223 -0.000 0.000 2.857 32 L HA 0.196 4.535 4.340 -0.001 0.000 0.249 32 L C -0.088 176.780 176.870 -0.002 0.000 1.172 32 L CA -1.050 53.789 54.840 -0.001 0.000 0.980 32 L CB 0.229 42.288 42.059 -0.001 0.000 1.299 32 L HN -0.705 7.361 8.230 0.000 0.164 0.535 33 G N -1.147 107.652 108.800 -0.002 0.000 2.180 33 G HA2 -0.424 3.535 3.960 -0.001 0.000 0.263 33 G HA3 -0.424 3.534 3.960 -0.002 0.000 0.263 33 G C 0.818 175.717 174.900 -0.003 0.000 0.989 33 G CA 1.550 46.648 45.100 -0.002 0.000 0.692 33 G HN -0.163 7.929 8.290 -0.001 0.197 0.526 34 I N 1.266 121.834 120.570 -0.003 0.000 2.151 34 I HA -0.388 3.779 4.170 -0.005 0.000 0.243 34 I C -0.950 175.165 176.117 -0.003 0.000 1.080 34 I CA 5.320 66.618 61.300 -0.004 0.000 1.339 34 I CB -1.987 36.011 38.000 -0.004 0.000 1.039 34 I HN 0.151 8.303 8.210 -0.002 0.057 0.409 35 P HA -0.233 4.186 4.420 -0.002 0.000 0.221 35 P C 1.419 178.718 177.300 -0.002 0.000 1.145 35 P CA 2.710 65.809 63.100 -0.002 0.000 0.795 35 P CB -0.703 30.996 31.700 -0.001 0.000 0.775 36 E N -1.189 119.009 120.200 -0.002 0.000 2.060 36 E HA -0.095 4.253 4.350 -0.002 0.000 0.189 36 E C 2.044 178.642 176.600 -0.003 0.000 0.974 36 E CA 1.899 58.298 56.400 -0.003 0.000 0.808 36 E CB 0.098 29.796 29.700 -0.002 0.000 0.768 36 E HN -0.099 8.092 8.360 -0.002 0.167 0.453 37 L N -0.258 120.962 121.223 -0.004 0.000 2.189 37 L HA -0.381 3.956 4.340 -0.005 0.000 0.214 37 L C 2.257 179.123 176.870 -0.006 0.000 1.097 37 L CA 2.867 57.704 54.840 -0.006 0.000 0.764 37 L CB -0.548 41.507 42.059 -0.007 0.000 0.900 37 L HN -0.070 8.158 8.230 -0.004 0.000 0.436 38 V N -0.702 119.209 119.914 -0.005 0.000 2.220 38 V HA -0.538 3.579 4.120 -0.006 0.000 0.246 38 V C 2.397 178.488 176.094 -0.004 0.000 1.049 38 V CA 4.488 66.785 62.300 -0.005 0.000 1.003 38 V CB -1.007 30.814 31.823 -0.004 0.000 0.634 38 V HN 0.350 8.514 8.190 -0.005 0.023 0.444 39 N N -0.769 117.929 118.700 -0.004 0.000 2.381 39 N HA -0.246 4.492 4.740 -0.003 0.000 0.182 39 N C 1.630 177.138 175.510 -0.003 0.000 1.025 39 N CA 2.313 55.361 53.050 -0.003 0.000 0.888 39 N CB -0.183 38.302 38.487 -0.002 0.000 0.965 39 N HN -0.429 7.949 8.380 -0.003 0.000 0.438 40 Q N -2.443 117.355 119.800 -0.004 0.000 2.364 40 Q HA -0.068 4.269 4.340 -0.004 0.000 0.207 40 Q C 0.756 176.753 176.000 -0.005 0.000 0.970 40 Q CA 0.493 56.293 55.803 -0.004 0.000 0.888 40 Q CB 0.196 28.932 28.738 -0.005 0.000 0.951 40 Q HN -0.403 7.767 8.270 -0.004 0.097 0.469 41 G N -1.435 107.361 108.800 -0.006 0.000 2.132 41 G HA2 -0.341 3.667 3.960 -0.006 0.000 0.234 41 G HA3 -0.341 3.615 3.960 -0.006 0.000 0.234 41 G C 0.955 175.850 174.900 -0.008 0.000 0.989 41 G CA 0.379 45.475 45.100 -0.006 0.000 0.676 41 G HN -0.092 8.012 8.290 -0.005 0.183 0.522 42 Q N 1.516 121.310 119.800 -0.009 0.000 2.181 42 Q HA -0.329 4.161 4.340 -0.011 -0.157 0.205 42 Q C 2.137 178.128 176.000 -0.015 0.000 0.980 42 Q CA 2.864 58.660 55.803 -0.012 0.000 0.862 42 Q CB -0.243 28.488 28.738 -0.012 0.000 0.905 42 Q HN 0.051 8.317 8.270 -0.008 0.000 0.429 43 A N -1.481 121.330 122.820 -0.015 0.000 1.978 43 A HA -0.202 4.104 4.320 -0.023 0.000 0.220 43 A C 1.148 178.722 177.584 -0.017 0.000 1.170 43 A CA 2.178 54.205 52.037 -0.018 0.000 0.636 43 A CB -0.606 18.386 19.000 -0.014 0.000 0.810 43 A HN 0.214 8.328 8.150 -0.012 0.029 0.448 44 L N -4.562 116.653 121.223 -0.013 0.000 2.509 44 L HA 0.042 4.375 4.340 -0.011 0.000 0.222 44 L C 0.607 177.470 176.870 -0.011 0.000 1.123 44 L CA -0.002 54.831 54.840 -0.011 0.000 0.856 44 L CB -0.078 41.976 42.059 -0.008 0.000 0.985 44 L HN -0.346 7.720 8.230 -0.011 0.156 0.456 45 E N -0.127 120.066 120.200 -0.013 0.000 2.354 45 E HA 0.061 4.405 4.350 -0.010 0.000 0.269 45 E C -1.187 175.404 176.600 -0.015 0.000 1.036 45 E CA -1.623 54.770 56.400 -0.012 0.000 0.876 45 E CB 0.199 29.892 29.700 -0.012 0.000 1.009 45 E HN -0.767 7.422 8.360 -0.014 0.163 0.416 46 P HA 0.006 4.417 4.420 -0.016 0.000 0.233 46 P C -1.076 176.215 177.300 -0.015 0.000 1.167 46 P CA 0.807 63.899 63.100 -0.013 0.000 0.770 46 P CB 0.378 32.072 31.700 -0.010 0.000 0.837 47 K N 0.000 120.392 120.400 -0.014 0.000 0.000 47 K HA 0.000 4.310 4.320 -0.017 0.000 0.000 47 K CA 0.000 56.278 56.287 -0.014 0.000 0.000 47 K CB 0.000 32.494 32.500 -0.011 0.000 0.000 47 K HN 0.000 8.177 8.250 -0.013 0.065 0.000