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 2hba_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVIFLKDVK GMGKKGEIKN VADGYANNFL FKQGLAIEAT PANLKALEAQ DATA SEQUENCE KQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.046 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.628 32.600 0.046 0.000 1.302 2 K N 3.890 124.319 120.400 0.048 0.000 2.248 2 K HA 0.758 5.077 4.320 -0.001 0.000 0.281 2 K C -1.028 175.586 176.600 0.023 0.000 1.054 2 K CA -0.590 55.715 56.287 0.031 0.000 0.903 2 K CB 0.819 33.336 32.500 0.027 0.000 1.077 2 K HN 0.640 nan 8.250 nan 0.000 0.474 3 V N 2.199 122.089 119.914 -0.040 0.000 2.864 3 V HA 0.623 4.743 4.120 -0.001 0.000 0.314 3 V C -0.665 175.301 176.094 -0.214 0.000 1.073 3 V CA -1.088 61.141 62.300 -0.119 0.000 0.956 3 V CB 1.689 33.371 31.823 -0.234 0.000 1.023 3 V HN 0.814 nan 8.190 nan 0.000 0.435 4 I N 2.802 123.250 120.570 -0.203 0.000 2.378 4 I HA 0.579 4.749 4.170 -0.001 0.000 0.291 4 I C -0.964 175.009 176.117 -0.239 0.000 0.992 4 I CA -0.787 60.418 61.300 -0.158 0.000 1.154 4 I CB 1.229 39.207 38.000 -0.037 0.000 1.315 4 I HN 0.701 nan 8.210 nan 0.000 0.448 5 F N 6.826 126.811 119.950 0.058 0.000 2.456 5 F HA 0.228 4.754 4.527 -0.001 0.000 0.358 5 F C 0.959 176.782 175.800 0.037 0.000 1.095 5 F CA -0.224 57.807 58.000 0.053 0.000 1.216 5 F CB 0.850 39.882 39.000 0.053 0.000 1.125 5 F HN 0.410 nan 8.300 nan 0.000 0.549 6 L N 1.980 123.310 121.223 0.177 0.000 2.513 6 L HA 0.216 4.556 4.340 -0.001 0.000 0.222 6 L C 0.388 177.323 176.870 0.108 0.000 1.096 6 L CA 0.549 55.452 54.840 0.106 0.000 0.857 6 L CB -0.145 41.947 42.059 0.055 0.000 1.026 6 L HN 0.501 nan 8.230 nan 0.000 0.469 7 K N -0.485 120.006 120.400 0.150 0.000 2.480 7 K HA 0.329 4.648 4.320 -0.001 0.000 0.258 7 K C -1.342 175.321 176.600 0.105 0.000 0.990 7 K CA -0.998 55.352 56.287 0.104 0.000 0.857 7 K CB 2.063 34.609 32.500 0.077 0.000 1.384 7 K HN -0.263 nan 8.250 nan 0.000 0.446 8 D N 1.477 121.903 120.400 0.043 0.000 2.351 8 D HA 0.163 4.803 4.640 -0.001 0.000 0.251 8 D C -0.709 175.582 176.300 -0.015 0.000 1.137 8 D CA -0.013 53.977 54.000 -0.015 0.000 0.879 8 D CB 1.268 42.059 40.800 -0.016 0.000 1.181 8 D HN 0.028 nan 8.370 nan 0.000 0.448 9 V N 3.589 123.445 119.914 -0.097 0.000 2.325 9 V HA 0.113 4.233 4.120 -0.001 0.000 0.280 9 V C 0.501 176.549 176.094 -0.077 0.000 1.016 9 V CA -1.013 61.269 62.300 -0.029 0.000 0.818 9 V CB 1.259 33.110 31.823 0.047 0.000 1.019 9 V HN 0.369 nan 8.190 nan 0.000 0.434 10 K N 3.104 123.484 120.400 -0.032 0.000 2.511 10 K HA 0.231 4.551 4.320 -0.001 0.000 0.280 10 K C 1.278 177.852 176.600 -0.043 0.000 1.008 10 K CA 1.357 57.620 56.287 -0.040 0.000 1.050 10 K CB 0.234 32.724 32.500 -0.017 0.000 0.889 10 K HN 1.129 nan 8.250 nan 0.000 0.484 11 G N 3.123 111.888 108.800 -0.058 0.000 2.184 11 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.264 11 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.264 11 G C 0.218 175.079 174.900 -0.065 0.000 0.975 11 G CA 0.679 45.746 45.100 -0.055 0.000 0.642 11 G HN 0.652 nan 8.290 nan 0.000 0.536 12 M N -1.037 118.503 119.600 -0.101 0.000 2.199 12 M HA 0.586 5.066 4.480 -0.001 0.000 0.191 12 M C 0.814 176.930 176.300 -0.307 0.000 1.744 12 M CA 2.071 57.307 55.300 -0.106 0.000 1.005 12 M CB 0.446 33.051 32.600 0.007 0.000 1.478 12 M HN 1.356 nan 8.290 nan 0.000 0.585 13 G N 0.889 109.304 108.800 -0.641 0.000 2.579 13 G HA2 0.486 4.445 3.960 -0.001 0.000 0.292 13 G HA3 0.486 4.445 3.960 -0.001 0.000 0.292 13 G C -1.850 172.632 174.900 -0.695 0.000 1.484 13 G CA -0.904 43.672 45.100 -0.874 0.000 0.813 13 G HN 0.231 nan 8.290 nan 0.000 0.515 14 K N 0.498 120.701 120.400 -0.329 0.000 2.095 14 K HA 0.405 4.725 4.320 -0.001 0.000 0.252 14 K C 0.213 176.820 176.600 0.012 0.000 0.977 14 K CA -0.866 55.344 56.287 -0.128 0.000 0.900 14 K CB 2.067 34.535 32.500 -0.053 0.000 1.060 14 K HN 0.488 nan 8.250 nan 0.000 0.449 15 K N 0.606 121.041 120.400 0.059 0.000 2.504 15 K HA -0.140 4.180 4.320 -0.001 0.000 0.278 15 K C 0.699 177.371 176.600 0.120 0.000 1.025 15 K CA 1.469 57.830 56.287 0.122 0.000 1.093 15 K CB -0.162 32.383 32.500 0.075 0.000 0.873 15 K HN 0.828 nan 8.250 nan 0.000 0.483 16 G N 2.840 111.731 108.800 0.152 0.000 2.241 16 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.244 16 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.244 16 G C -0.188 174.795 174.900 0.138 0.000 0.998 16 G CA 0.235 45.404 45.100 0.114 0.000 0.621 16 G HN 0.684 nan 8.290 nan 0.000 0.519 17 E N 0.048 120.374 120.200 0.210 0.000 2.373 17 E HA 0.574 4.924 4.350 -0.001 0.000 0.263 17 E C 0.096 176.864 176.600 0.280 0.000 1.073 17 E CA -0.151 56.386 56.400 0.227 0.000 0.894 17 E CB 1.142 30.968 29.700 0.210 0.000 1.008 17 E HN 0.384 nan 8.360 nan 0.000 0.420 18 I N 2.258 122.939 120.570 0.185 0.000 2.436 18 I HA 0.342 4.511 4.170 -0.001 0.000 0.289 18 I C -0.235 175.968 176.117 0.143 0.000 1.010 18 I CA -0.533 60.838 61.300 0.118 0.000 1.098 18 I CB 1.455 39.493 38.000 0.063 0.000 1.266 18 I HN 0.292 nan 8.210 nan 0.000 0.434 19 K N 5.224 125.706 120.400 0.136 0.000 2.502 19 K HA 0.426 4.745 4.320 -0.001 0.000 0.257 19 K C -1.247 175.410 176.600 0.095 0.000 0.938 19 K CA -0.773 55.611 56.287 0.161 0.000 0.819 19 K CB 2.096 34.792 32.500 0.327 0.000 1.333 19 K HN 0.514 nan 8.250 nan 0.000 0.434 20 N N 2.386 121.137 118.700 0.085 0.000 2.434 20 N HA 0.259 4.999 4.740 -0.001 0.000 0.272 20 N C -0.566 174.994 175.510 0.082 0.000 1.040 20 N CA -0.260 52.830 53.050 0.066 0.000 0.956 20 N CB 1.705 40.222 38.487 0.050 0.000 1.108 20 N HN 0.402 nan 8.380 nan 0.000 0.481 21 V N -1.334 118.629 119.914 0.082 0.000 3.160 21 V HA 0.811 4.930 4.120 -0.001 0.000 0.310 21 V C 0.093 176.237 176.094 0.084 0.000 1.181 21 V CA -1.289 61.078 62.300 0.113 0.000 1.047 21 V CB 1.175 33.139 31.823 0.235 0.000 1.068 21 V HN 0.640 nan 8.190 nan 0.000 0.441 22 A N 0.934 123.806 122.820 0.087 0.000 2.531 22 A HA 0.264 4.583 4.320 -0.001 0.000 0.236 22 A C 0.844 178.470 177.584 0.069 0.000 1.062 22 A CA 0.518 52.594 52.037 0.066 0.000 0.760 22 A CB -0.355 18.674 19.000 0.049 0.000 0.995 22 A HN 0.997 nan 8.150 nan 0.000 0.501 23 D N 2.589 123.013 120.400 0.039 0.000 2.117 23 D HA -0.097 4.543 4.640 -0.001 0.000 0.197 23 D C 2.106 178.411 176.300 0.009 0.000 0.987 23 D CA 1.932 55.943 54.000 0.018 0.000 0.829 23 D CB -0.496 40.322 40.800 0.030 0.000 0.961 23 D HN 0.706 nan 8.370 nan 0.000 0.460 24 G N -0.230 108.594 108.800 0.041 0.000 2.440 24 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.218 24 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.218 24 G C 1.599 176.546 174.900 0.078 0.000 1.154 24 G CA 0.742 45.872 45.100 0.050 0.000 0.767 24 G HN 0.282 nan 8.290 nan 0.000 0.552 25 Y N 2.098 122.373 120.300 -0.042 0.000 2.145 25 Y HA 0.036 4.586 4.550 -0.000 0.000 0.286 25 Y C 2.896 178.741 175.900 -0.092 0.000 1.145 25 Y CA 1.152 59.236 58.100 -0.026 0.000 1.148 25 Y CB -0.629 37.816 38.460 -0.025 0.000 0.981 25 Y HN 0.251 nan 8.280 nan 0.000 0.507 26 A N 0.677 123.319 122.820 -0.297 0.000 1.865 26 A HA -0.243 4.077 4.320 -0.001 0.000 0.217 26 A C 2.146 179.177 177.584 -0.923 0.000 1.191 26 A CA 2.075 53.621 52.037 -0.817 0.000 0.623 26 A CB -0.857 17.677 19.000 -0.776 0.000 0.826 26 A HN 0.592 nan 8.150 nan 0.000 0.444 27 N N -0.040 118.420 118.700 -0.399 0.000 2.216 27 N HA -0.086 4.653 4.740 -0.001 0.000 0.183 27 N C 1.239 176.723 175.510 -0.044 0.000 1.017 27 N CA 1.631 54.620 53.050 -0.102 0.000 0.861 27 N CB -0.517 37.987 38.487 0.028 0.000 0.986 27 N HN 0.699 nan 8.380 nan 0.000 0.428 28 N N -1.372 117.303 118.700 -0.042 0.000 2.356 28 N HA 0.100 4.840 4.740 -0.001 0.000 0.178 28 N C 0.699 176.250 175.510 0.068 0.000 1.075 28 N CA 0.086 53.155 53.050 0.033 0.000 0.889 28 N CB 0.448 38.977 38.487 0.071 0.000 0.999 28 N HN 0.078 nan 8.380 nan 0.000 0.464 29 F N 0.052 119.890 119.950 -0.188 0.000 2.268 29 F HA 0.357 4.884 4.527 -0.000 0.000 0.262 29 F C 1.341 176.975 175.800 -0.277 0.000 0.910 29 F CA -0.100 57.778 58.000 -0.203 0.000 1.142 29 F CB -0.199 38.691 39.000 -0.183 0.000 1.229 29 F HN -0.222 nan 8.300 nan 0.000 0.781 30 L N -0.013 120.920 121.223 -0.482 0.000 1.994 30 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 30 L C 2.417 179.161 176.870 -0.210 0.000 1.071 30 L CA 1.880 56.459 54.840 -0.434 0.000 0.745 30 L CB -0.849 40.917 42.059 -0.488 0.000 0.892 30 L HN 0.203 nan 8.230 nan 0.000 0.431 31 F N 0.048 119.876 119.950 -0.205 0.000 2.163 31 F HA -0.185 4.342 4.527 0.000 0.000 0.297 31 F C 2.725 178.434 175.800 -0.152 0.000 1.094 31 F CA 0.614 58.523 58.000 -0.152 0.000 1.290 31 F CB -0.173 38.761 39.000 -0.110 0.000 1.017 31 F HN 0.017 nan 8.300 nan 0.000 0.483 32 K N 0.249 120.653 120.400 0.008 0.000 2.152 32 K HA -0.199 4.120 4.320 -0.001 0.000 0.206 32 K C 1.682 178.207 176.600 -0.125 0.000 1.048 32 K CA 1.301 57.555 56.287 -0.054 0.000 0.933 32 K CB 0.030 32.493 32.500 -0.061 0.000 0.721 32 K HN 0.155 nan 8.250 nan 0.000 0.447 33 Q N -0.824 118.828 119.800 -0.247 0.000 2.319 33 Q HA 0.110 4.450 4.340 -0.001 0.000 0.202 33 Q C 0.662 176.567 176.000 -0.158 0.000 0.896 33 Q CA 0.791 56.431 55.803 -0.273 0.000 0.942 33 Q CB 1.222 29.623 28.738 -0.562 0.000 1.083 33 Q HN 0.584 nan 8.270 nan 0.000 0.510 34 G N 1.472 110.216 108.800 -0.093 0.000 2.198 34 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.260 34 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.260 34 G C 0.636 175.526 174.900 -0.018 0.000 1.025 34 G CA 0.541 45.618 45.100 -0.038 0.000 0.769 34 G HN 0.405 nan 8.290 nan 0.000 0.507 35 L N -1.042 120.166 121.223 -0.026 0.000 2.477 35 L HA 0.580 4.919 4.340 -0.001 0.000 0.220 35 L C 1.433 178.371 176.870 0.113 0.000 1.106 35 L CA 1.014 55.883 54.840 0.048 0.000 0.851 35 L CB -0.051 42.033 42.059 0.041 0.000 0.994 35 L HN 0.664 nan 8.230 nan 0.000 0.462 36 A N 0.358 123.218 122.820 0.067 0.000 2.599 36 A HA 0.762 5.081 4.320 -0.001 0.000 0.290 36 A C -1.322 176.335 177.584 0.122 0.000 1.101 36 A CA -0.535 51.510 52.037 0.013 0.000 0.674 36 A CB 1.570 20.438 19.000 -0.221 0.000 1.277 36 A HN 0.101 nan 8.150 nan 0.000 0.419 37 I N -2.345 118.243 120.570 0.029 0.000 2.969 37 I HA 0.685 4.855 4.170 -0.001 0.000 0.307 37 I C -0.197 175.886 176.117 -0.057 0.000 1.149 37 I CA -0.762 60.467 61.300 -0.119 0.000 1.008 37 I CB 1.936 39.838 38.000 -0.164 0.000 1.232 37 I HN 0.767 nan 8.210 nan 0.000 0.435 38 E N 2.252 122.317 120.200 -0.225 0.000 2.414 38 E HA 0.247 4.596 4.350 -0.001 0.000 0.263 38 E C 0.085 176.657 176.600 -0.046 0.000 1.000 38 E CA -0.150 56.225 56.400 -0.041 0.000 0.914 38 E CB 1.022 30.666 29.700 -0.093 0.000 0.948 38 E HN 0.781 nan 8.360 nan 0.000 0.444 39 A N 4.508 127.321 122.820 -0.012 0.000 3.135 39 A HA 0.117 4.436 4.320 -0.001 0.000 0.253 39 A C 0.342 177.918 177.584 -0.013 0.000 1.638 39 A CA -0.274 51.752 52.037 -0.019 0.000 1.295 39 A CB -0.785 18.208 19.000 -0.012 0.000 1.106 39 A HN 0.627 nan 8.150 nan 0.000 0.648 40 T N -2.624 111.915 114.554 -0.024 0.000 2.860 40 T HA 0.321 4.670 4.350 -0.001 0.000 0.299 40 T C -1.655 173.035 174.700 -0.018 0.000 1.045 40 T CA -1.262 60.826 62.100 -0.020 0.000 1.071 40 T CB 0.762 69.612 68.868 -0.030 0.000 0.985 40 T HN 0.113 nan 8.240 nan 0.000 0.537 41 P HA -0.069 nan 4.420 nan 0.000 0.215 41 P C 1.692 178.983 177.300 -0.015 0.000 1.153 41 P CA 1.519 64.613 63.100 -0.010 0.000 0.853 41 P CB -0.286 31.409 31.700 -0.007 0.000 0.788 42 A N -0.374 122.434 122.820 -0.020 0.000 1.902 42 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 42 A C 2.141 179.707 177.584 -0.030 0.000 1.181 42 A CA 1.989 54.012 52.037 -0.024 0.000 0.623 42 A CB -1.456 17.527 19.000 -0.027 0.000 0.818 42 A HN 0.127 nan 8.150 nan 0.000 0.443 43 N N 0.130 118.807 118.700 -0.038 0.000 2.188 43 N HA -0.056 4.684 4.740 -0.001 0.000 0.184 43 N C 1.621 177.112 175.510 -0.033 0.000 1.018 43 N CA 1.221 54.243 53.050 -0.046 0.000 0.858 43 N CB -0.497 37.950 38.487 -0.065 0.000 0.989 43 N HN 0.510 nan 8.380 nan 0.000 0.426 44 L N 0.908 122.116 121.223 -0.024 0.000 2.083 44 L HA -0.122 4.218 4.340 -0.001 0.000 0.209 44 L C 2.420 179.283 176.870 -0.012 0.000 1.083 44 L CA 1.094 55.925 54.840 -0.015 0.000 0.752 44 L CB -0.355 41.699 42.059 -0.008 0.000 0.899 44 L HN 0.190 nan 8.230 nan 0.000 0.433 45 K N 0.529 120.921 120.400 -0.013 0.000 2.057 45 K HA -0.196 4.123 4.320 -0.001 0.000 0.207 45 K C 2.130 178.722 176.600 -0.013 0.000 1.049 45 K CA 1.439 57.719 56.287 -0.011 0.000 0.931 45 K CB -0.053 32.441 32.500 -0.011 0.000 0.714 45 K HN 0.272 nan 8.250 nan 0.000 0.440 46 A N 1.258 124.067 122.820 -0.018 0.000 1.898 46 A HA -0.075 4.245 4.320 -0.001 0.000 0.216 46 A C 2.120 179.694 177.584 -0.017 0.000 1.181 46 A CA 1.015 53.041 52.037 -0.019 0.000 0.620 46 A CB -0.502 18.482 19.000 -0.026 0.000 0.819 46 A HN 0.301 nan 8.150 nan 0.000 0.442 47 L N -0.691 120.522 121.223 -0.017 0.000 2.046 47 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 47 L C 2.603 179.470 176.870 -0.006 0.000 1.077 47 L CA 1.714 56.547 54.840 -0.012 0.000 0.747 47 L CB -0.581 41.471 42.059 -0.011 0.000 0.896 47 L HN 0.471 nan 8.230 nan 0.000 0.432 48 E N -0.003 120.194 120.200 -0.004 0.000 2.077 48 E HA -0.235 4.115 4.350 -0.001 0.000 0.193 48 E C 2.290 178.888 176.600 -0.002 0.000 0.989 48 E CA 1.196 57.595 56.400 -0.001 0.000 0.800 48 E CB -0.176 29.524 29.700 -0.001 0.000 0.746 48 E HN 0.508 nan 8.360 nan 0.000 0.452 49 A N 1.684 124.501 122.820 -0.005 0.000 1.902 49 A HA -0.276 4.043 4.320 -0.001 0.000 0.217 49 A C 2.181 179.762 177.584 -0.005 0.000 1.181 49 A CA 1.818 53.852 52.037 -0.005 0.000 0.623 49 A CB -0.606 18.390 19.000 -0.008 0.000 0.818 49 A HN 0.375 nan 8.150 nan 0.000 0.443 50 Q N -1.081 118.716 119.800 -0.006 0.000 2.083 50 Q HA -0.148 4.191 4.340 -0.001 0.000 0.198 50 Q C 1.726 177.724 176.000 -0.003 0.000 0.969 50 Q CA 1.497 57.297 55.803 -0.006 0.000 0.838 50 Q CB -0.332 28.401 28.738 -0.008 0.000 0.900 50 Q HN 0.323 nan 8.270 nan 0.000 0.436 51 K N 1.152 121.551 120.400 -0.001 0.000 2.097 51 K HA -0.017 4.302 4.320 -0.001 0.000 0.206 51 K C 0.893 177.494 176.600 0.002 0.000 1.049 51 K CA 1.062 57.351 56.287 0.002 0.000 0.933 51 K CB -0.097 32.406 32.500 0.005 0.000 0.717 51 K HN 0.371 nan 8.250 nan 0.000 0.442 52 Q N 0.000 119.801 119.800 0.001 0.000 2.315 52 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 52 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 52 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 52 Q HN 0.000 nan 8.270 nan 0.000 0.481