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 2hbb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVIFLKDVK GKGKKGEIKN VADGYANNFL FKQGLAIEAT PANLKALEAQ DATA SEQUENCE K 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 0.000 176.349 176.300 0.082 0.000 1.140 1 M CA 0.000 55.343 55.300 0.072 0.000 0.988 1 M CB 0.000 32.657 32.600 0.095 0.000 1.302 2 K N 2.046 122.497 120.400 0.085 0.000 2.234 2 K HA 0.699 5.016 4.320 -0.004 0.000 0.282 2 K C -0.843 175.818 176.600 0.101 0.000 1.039 2 K CA -0.560 55.781 56.287 0.089 0.000 0.928 2 K CB 1.189 33.733 32.500 0.072 0.000 1.039 2 K HN 0.658 nan 8.250 nan 0.000 0.470 3 V N 1.486 121.456 119.914 0.092 0.000 3.074 3 V HA 0.620 4.738 4.120 -0.004 0.000 0.314 3 V C -0.635 175.486 176.094 0.045 0.000 1.117 3 V CA -1.092 61.241 62.300 0.055 0.000 1.014 3 V CB 1.637 33.426 31.823 -0.056 0.000 1.057 3 V HN 0.624 nan 8.190 nan 0.000 0.438 4 I N 2.149 122.725 120.570 0.011 0.000 2.339 4 I HA 0.441 4.608 4.170 -0.004 0.000 0.290 4 I C -0.749 175.368 176.117 0.001 0.000 0.994 4 I CA -0.178 61.157 61.300 0.059 0.000 1.191 4 I CB 1.287 39.314 38.000 0.045 0.000 1.343 4 I HN 0.502 nan 8.210 nan 0.000 0.458 5 F N 5.998 125.982 119.950 0.057 0.000 2.467 5 F HA 0.207 4.730 4.527 -0.008 0.000 0.362 5 F C 1.137 176.956 175.800 0.032 0.000 1.090 5 F CA -0.000 58.029 58.000 0.049 0.000 1.202 5 F CB 0.698 39.727 39.000 0.049 0.000 1.113 5 F HN 0.409 nan 8.300 nan 0.000 0.541 6 L N 2.607 123.909 121.223 0.131 0.000 2.513 6 L HA 0.207 4.544 4.340 -0.004 0.000 0.222 6 L C 0.353 177.282 176.870 0.099 0.000 1.096 6 L CA 0.513 55.403 54.840 0.083 0.000 0.857 6 L CB -0.216 41.857 42.059 0.023 0.000 1.026 6 L HN 0.458 nan 8.230 nan 0.000 0.469 7 K N -0.334 120.158 120.400 0.154 0.000 2.532 7 K HA 0.302 4.620 4.320 -0.004 0.000 0.265 7 K C -1.466 175.249 176.600 0.192 0.000 0.948 7 K CA -0.983 55.383 56.287 0.131 0.000 0.842 7 K CB 2.255 34.807 32.500 0.088 0.000 1.392 7 K HN -0.286 nan 8.250 nan 0.000 0.436 8 D N 1.229 121.698 120.400 0.115 0.000 2.455 8 D HA 0.153 4.790 4.640 -0.004 0.000 0.241 8 D C -0.711 175.668 176.300 0.132 0.000 1.138 8 D CA 0.216 54.261 54.000 0.076 0.000 0.877 8 D CB 0.895 41.718 40.800 0.038 0.000 1.187 8 D HN 0.030 nan 8.370 nan 0.000 0.451 9 V N 3.381 123.366 119.914 0.120 0.000 2.409 9 V HA 0.147 4.265 4.120 -0.004 0.000 0.290 9 V C 0.341 176.507 176.094 0.119 0.000 1.017 9 V CA -0.968 61.466 62.300 0.223 0.000 0.841 9 V CB 1.550 33.657 31.823 0.473 0.000 1.003 9 V HN 0.361 nan 8.190 nan 0.000 0.426 10 K N 2.742 123.204 120.400 0.104 0.000 2.447 10 K HA 0.373 4.691 4.320 -0.004 0.000 0.281 10 K C 1.305 177.924 176.600 0.031 0.000 1.031 10 K CA 1.297 57.609 56.287 0.043 0.000 1.019 10 K CB 0.407 32.930 32.500 0.039 0.000 0.918 10 K HN 1.099 nan 8.250 nan 0.000 0.476 11 G N 3.380 112.172 108.800 -0.013 0.000 2.241 11 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.244 11 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.244 11 G C 0.830 175.699 174.900 -0.053 0.000 0.998 11 G CA 0.210 45.290 45.100 -0.032 0.000 0.621 11 G HN 0.600 nan 8.290 nan 0.000 0.519 12 K N -0.066 120.311 120.400 -0.039 0.000 2.362 12 K HA 0.479 4.796 4.320 -0.004 0.000 0.203 12 K C 1.097 177.527 176.600 -0.283 0.000 1.198 12 K CA 1.255 57.517 56.287 -0.043 0.000 0.908 12 K CB 1.094 33.715 32.500 0.201 0.000 1.236 12 K HN 1.189 nan 8.250 nan 0.000 0.487 13 G N 0.751 109.243 108.800 -0.514 0.000 2.466 13 G HA2 0.439 4.397 3.960 -0.004 0.000 0.291 13 G HA3 0.439 4.397 3.960 -0.004 0.000 0.291 13 G C -1.775 172.697 174.900 -0.713 0.000 1.460 13 G CA -0.698 43.753 45.100 -1.081 0.000 0.791 13 G HN -0.091 nan 8.290 nan 0.000 0.505 14 K N 0.321 120.392 120.400 -0.549 0.000 2.316 14 K HA 0.398 4.716 4.320 -0.004 0.000 0.251 14 K C -0.189 176.378 176.600 -0.055 0.000 0.934 14 K CA -0.949 55.221 56.287 -0.195 0.000 0.802 14 K CB 2.801 35.228 32.500 -0.121 0.000 1.171 14 K HN 0.537 nan 8.250 nan 0.000 0.426 15 K N 0.880 121.308 120.400 0.047 0.000 2.473 15 K HA -0.131 4.187 4.320 -0.004 0.000 0.277 15 K C 0.636 177.290 176.600 0.090 0.000 1.052 15 K CA 1.673 58.026 56.287 0.110 0.000 1.114 15 K CB -0.193 32.352 32.500 0.074 0.000 0.869 15 K HN 0.839 nan 8.250 nan 0.000 0.481 16 G N 3.052 111.929 108.800 0.128 0.000 2.254 16 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.225 16 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.225 16 G C -0.279 174.685 174.900 0.107 0.000 1.003 16 G CA -0.004 45.152 45.100 0.093 0.000 0.622 16 G HN 0.674 nan 8.290 nan 0.000 0.507 17 E N 0.344 120.619 120.200 0.126 0.000 2.373 17 E HA 0.508 4.856 4.350 -0.004 0.000 0.267 17 E C -0.024 176.713 176.600 0.227 0.000 1.032 17 E CA -0.019 56.455 56.400 0.124 0.000 0.889 17 E CB 1.112 30.832 29.700 0.033 0.000 0.984 17 E HN 0.398 nan 8.360 nan 0.000 0.425 18 I N 3.617 124.284 120.570 0.162 0.000 2.355 18 I HA 0.280 4.448 4.170 -0.004 0.000 0.288 18 I C -0.138 176.074 176.117 0.158 0.000 0.999 18 I CA -0.374 61.023 61.300 0.162 0.000 1.163 18 I CB 0.756 38.816 38.000 0.099 0.000 1.316 18 I HN 0.490 nan 8.210 nan 0.000 0.454 19 K N 3.682 124.206 120.400 0.208 0.000 2.578 19 K HA 0.445 4.763 4.320 -0.004 0.000 0.287 19 K C -1.418 175.285 176.600 0.171 0.000 1.010 19 K CA -1.058 55.333 56.287 0.172 0.000 0.889 19 K CB 1.323 33.926 32.500 0.173 0.000 1.514 19 K HN 0.289 nan 8.250 nan 0.000 0.424 20 N N 0.402 119.176 118.700 0.124 0.000 2.518 20 N HA 0.434 5.171 4.740 -0.004 0.000 0.283 20 N C -0.959 174.621 175.510 0.117 0.000 1.119 20 N CA -0.278 52.833 53.050 0.102 0.000 0.983 20 N CB 1.452 39.979 38.487 0.067 0.000 1.139 20 N HN 0.632 nan 8.380 nan 0.000 0.465 21 V N -0.062 119.916 119.914 0.106 0.000 3.160 21 V HA 0.887 5.004 4.120 -0.004 0.000 0.310 21 V C -0.137 176.000 176.094 0.071 0.000 1.181 21 V CA -1.363 61.002 62.300 0.108 0.000 1.047 21 V CB 0.915 32.853 31.823 0.192 0.000 1.068 21 V HN 0.795 nan 8.190 nan 0.000 0.441 22 A N 0.849 123.706 122.820 0.062 0.000 2.531 22 A HA 0.309 4.627 4.320 -0.004 0.000 0.236 22 A C 0.825 178.448 177.584 0.065 0.000 1.062 22 A CA 0.469 52.539 52.037 0.055 0.000 0.760 22 A CB -0.308 18.718 19.000 0.044 0.000 0.995 22 A HN 0.992 nan 8.150 nan 0.000 0.501 23 D N 2.621 123.045 120.400 0.040 0.000 2.117 23 D HA -0.097 4.540 4.640 -0.004 0.000 0.197 23 D C 2.063 178.364 176.300 0.003 0.000 0.987 23 D CA 1.963 55.975 54.000 0.019 0.000 0.829 23 D CB -0.457 40.363 40.800 0.033 0.000 0.961 23 D HN 0.699 nan 8.370 nan 0.000 0.460 24 G N -0.654 108.168 108.800 0.037 0.000 2.422 24 G HA2 -0.285 3.672 3.960 -0.004 0.000 0.218 24 G HA3 -0.285 3.672 3.960 -0.004 0.000 0.218 24 G C 1.552 176.485 174.900 0.054 0.000 1.140 24 G CA 0.395 45.518 45.100 0.039 0.000 0.775 24 G HN 0.279 nan 8.290 nan 0.000 0.545 25 Y N 1.777 122.048 120.300 -0.048 0.000 2.220 25 Y HA 0.183 4.732 4.550 -0.003 0.000 0.291 25 Y C 2.879 178.713 175.900 -0.110 0.000 1.129 25 Y CA 1.016 59.103 58.100 -0.023 0.000 1.161 25 Y CB -0.307 38.155 38.460 0.004 0.000 0.997 25 Y HN 0.232 nan 8.280 nan 0.000 0.522 26 A N 0.757 123.445 122.820 -0.219 0.000 1.865 26 A HA -0.243 4.074 4.320 -0.004 0.000 0.217 26 A C 2.121 179.137 177.584 -0.947 0.000 1.191 26 A CA 2.067 53.632 52.037 -0.788 0.000 0.623 26 A CB -0.902 17.593 19.000 -0.842 0.000 0.826 26 A HN 0.578 nan 8.150 nan 0.000 0.444 27 N N 0.417 118.849 118.700 -0.447 0.000 2.084 27 N HA -0.109 4.629 4.740 -0.004 0.000 0.190 27 N C 1.218 176.679 175.510 -0.081 0.000 1.030 27 N CA 1.488 54.457 53.050 -0.136 0.000 0.849 27 N CB -0.496 37.995 38.487 0.007 0.000 1.012 27 N HN 0.523 nan 8.380 nan 0.000 0.423 28 N N -0.832 117.816 118.700 -0.086 0.000 2.373 28 N HA 0.009 4.746 4.740 -0.004 0.000 0.181 28 N C 0.724 176.241 175.510 0.012 0.000 1.082 28 N CA 0.213 53.252 53.050 -0.018 0.000 0.885 28 N CB 0.424 38.917 38.487 0.011 0.000 0.977 28 N HN 0.167 nan 8.380 nan 0.000 0.462 29 F N 0.535 120.294 119.950 -0.319 0.000 2.182 29 F HA 0.299 4.828 4.527 0.004 0.000 0.254 29 F C 1.795 177.378 175.800 -0.362 0.000 0.972 29 F CA -0.083 57.691 58.000 -0.377 0.000 1.182 29 F CB -0.549 38.082 39.000 -0.615 0.000 1.382 29 F HN -0.281 nan 8.300 nan 0.000 0.718 30 L N 0.138 120.922 121.223 -0.731 0.000 1.989 30 L HA -0.229 4.108 4.340 -0.004 0.000 0.211 30 L C 2.534 179.195 176.870 -0.349 0.000 1.071 30 L CA 2.049 56.481 54.840 -0.681 0.000 0.749 30 L CB -1.033 40.659 42.059 -0.612 0.000 0.890 30 L HN 0.200 nan 8.230 nan 0.000 0.431 31 F N 0.220 120.004 119.950 -0.277 0.000 2.146 31 F HA -0.223 4.300 4.527 -0.006 0.000 0.298 31 F C 2.721 178.412 175.800 -0.181 0.000 1.096 31 F CA 0.639 58.522 58.000 -0.196 0.000 1.275 31 F CB -0.200 38.721 39.000 -0.133 0.000 1.008 31 F HN 0.012 nan 8.300 nan 0.000 0.480 32 K N 0.555 120.957 120.400 0.002 0.000 2.103 32 K HA -0.175 4.142 4.320 -0.004 0.000 0.207 32 K C 1.639 178.186 176.600 -0.088 0.000 1.048 32 K CA 1.400 57.667 56.287 -0.033 0.000 0.930 32 K CB -0.193 32.289 32.500 -0.029 0.000 0.716 32 K HN 0.104 nan 8.250 nan 0.000 0.444 33 Q N -0.899 118.778 119.800 -0.205 0.000 2.280 33 Q HA 0.209 4.547 4.340 -0.004 0.000 0.201 33 Q C 0.569 176.464 176.000 -0.175 0.000 0.890 33 Q CA 0.700 56.372 55.803 -0.219 0.000 0.947 33 Q CB 0.831 29.333 28.738 -0.394 0.000 1.081 33 Q HN 0.535 nan 8.270 nan 0.000 0.502 34 G N 1.508 110.230 108.800 -0.130 0.000 2.176 34 G HA2 -0.272 3.685 3.960 -0.004 0.000 0.252 34 G HA3 -0.272 3.685 3.960 -0.004 0.000 0.252 34 G C 0.639 175.480 174.900 -0.098 0.000 1.024 34 G CA 0.532 45.581 45.100 -0.085 0.000 0.755 34 G HN 0.406 nan 8.290 nan 0.000 0.507 35 L N -1.080 120.044 121.223 -0.165 0.000 2.416 35 L HA 0.582 4.920 4.340 -0.004 0.000 0.216 35 L C 1.474 178.262 176.870 -0.137 0.000 1.098 35 L CA 1.083 55.833 54.840 -0.149 0.000 0.840 35 L CB -0.050 41.855 42.059 -0.256 0.000 0.981 35 L HN 0.639 nan 8.230 nan 0.000 0.462 36 A N 0.315 123.045 122.820 -0.149 0.000 2.602 36 A HA 0.765 5.083 4.320 -0.004 0.000 0.290 36 A C -1.190 176.428 177.584 0.056 0.000 1.114 36 A CA -0.548 51.392 52.037 -0.162 0.000 0.683 36 A CB 1.638 20.340 19.000 -0.497 0.000 1.281 36 A HN 0.103 nan 8.150 nan 0.000 0.416 37 I N -2.369 118.217 120.570 0.026 0.000 3.042 37 I HA 0.644 4.812 4.170 -0.004 0.000 0.310 37 I C -0.164 175.934 176.117 -0.031 0.000 1.117 37 I CA -0.742 60.510 61.300 -0.079 0.000 1.003 37 I CB 1.879 39.799 38.000 -0.133 0.000 1.228 37 I HN 0.702 nan 8.210 nan 0.000 0.443 38 E N 1.911 121.944 120.200 -0.278 0.000 2.414 38 E HA 0.201 4.548 4.350 -0.004 0.000 0.263 38 E C 0.130 176.711 176.600 -0.032 0.000 1.000 38 E CA -0.157 56.188 56.400 -0.091 0.000 0.914 38 E CB 1.221 30.783 29.700 -0.230 0.000 0.948 38 E HN 0.755 nan 8.360 nan 0.000 0.444 39 A N 3.995 126.831 122.820 0.027 0.000 2.916 39 A HA 0.061 4.379 4.320 -0.004 0.000 0.254 39 A C 0.469 178.058 177.584 0.009 0.000 1.544 39 A CA -0.214 51.836 52.037 0.022 0.000 1.224 39 A CB -0.828 18.200 19.000 0.047 0.000 1.012 39 A HN 0.544 nan 8.150 nan 0.000 0.636 40 T N -3.378 111.167 114.554 -0.014 0.000 2.899 40 T HA 0.407 4.754 4.350 -0.004 0.000 0.284 40 T C -1.631 173.061 174.700 -0.013 0.000 1.004 40 T CA -1.575 60.516 62.100 -0.015 0.000 1.043 40 T CB 1.081 69.929 68.868 -0.032 0.000 1.013 40 T HN 0.065 nan 8.240 nan 0.000 0.518 41 P HA -0.126 nan 4.420 nan 0.000 0.216 41 P C 1.713 179.005 177.300 -0.013 0.000 1.157 41 P CA 1.792 64.887 63.100 -0.007 0.000 0.880 41 P CB -0.313 31.384 31.700 -0.006 0.000 0.791 42 A N -0.686 122.123 122.820 -0.020 0.000 1.940 42 A HA -0.239 4.078 4.320 -0.004 0.000 0.219 42 A C 2.155 179.721 177.584 -0.030 0.000 1.176 42 A CA 2.052 54.074 52.037 -0.025 0.000 0.631 42 A CB -1.399 17.582 19.000 -0.031 0.000 0.814 42 A HN 0.142 nan 8.150 nan 0.000 0.446 43 N N -0.135 118.543 118.700 -0.037 0.000 2.216 43 N HA -0.000 4.737 4.740 -0.004 0.000 0.183 43 N C 1.609 177.102 175.510 -0.027 0.000 1.017 43 N CA 1.001 54.025 53.050 -0.044 0.000 0.861 43 N CB -0.410 38.039 38.487 -0.063 0.000 0.986 43 N HN 0.503 nan 8.380 nan 0.000 0.428 44 L N 0.938 122.151 121.223 -0.016 0.000 2.056 44 L HA -0.119 4.218 4.340 -0.004 0.000 0.207 44 L C 2.157 179.024 176.870 -0.006 0.000 1.078 44 L CA 1.126 55.963 54.840 -0.005 0.000 0.749 44 L CB -0.256 41.804 42.059 0.002 0.000 0.901 44 L HN 0.122 nan 8.230 nan 0.000 0.433 45 K N 0.163 120.557 120.400 -0.009 0.000 2.002 45 K HA -0.168 4.150 4.320 -0.004 0.000 0.209 45 K C 2.258 178.852 176.600 -0.011 0.000 1.048 45 K CA 1.512 57.794 56.287 -0.008 0.000 0.930 45 K CB -0.335 32.159 32.500 -0.010 0.000 0.714 45 K HN 0.274 nan 8.250 nan 0.000 0.438 46 A N 1.448 124.258 122.820 -0.016 0.000 1.902 46 A HA -0.166 4.151 4.320 -0.004 0.000 0.217 46 A C 2.115 179.690 177.584 -0.016 0.000 1.181 46 A CA 1.229 53.255 52.037 -0.019 0.000 0.623 46 A CB -0.523 18.461 19.000 -0.027 0.000 0.818 46 A HN 0.233 nan 8.150 nan 0.000 0.443 47 L N -0.032 121.182 121.223 -0.014 0.000 2.056 47 L HA -0.115 4.222 4.340 -0.004 0.000 0.207 47 L C 2.160 179.029 176.870 -0.002 0.000 1.078 47 L CA 2.385 57.220 54.840 -0.009 0.000 0.749 47 L CB -0.706 41.350 42.059 -0.006 0.000 0.901 47 L HN 0.516 nan 8.230 nan 0.000 0.433 48 E N -0.632 119.568 120.200 -0.001 0.000 2.118 48 E HA -0.229 4.119 4.350 -0.004 0.000 0.195 48 E C 2.180 178.780 176.600 -0.000 0.000 0.992 48 E CA 1.150 57.551 56.400 0.002 0.000 0.804 48 E CB -0.278 29.424 29.700 0.003 0.000 0.741 48 E HN 0.652 nan 8.360 nan 0.000 0.458 49 A N 0.804 123.622 122.820 -0.003 0.000 1.902 49 A HA -0.262 4.055 4.320 -0.004 0.000 0.217 49 A C 1.973 179.554 177.584 -0.004 0.000 1.181 49 A CA 1.550 53.584 52.037 -0.004 0.000 0.623 49 A CB -0.354 18.642 19.000 -0.007 0.000 0.818 49 A HN 0.184 nan 8.150 nan 0.000 0.443 50 Q N -0.230 119.567 119.800 -0.005 0.000 2.331 50 Q HA 0.064 4.402 4.340 -0.004 0.000 0.203 50 Q C 0.579 176.578 176.000 -0.001 0.000 0.944 50 Q CA 0.302 56.102 55.803 -0.005 0.000 0.892 50 Q CB 0.064 28.796 28.738 -0.009 0.000 0.983 50 Q HN 0.571 nan 8.270 nan 0.000 0.482 51 K N 0.000 120.401 120.400 0.001 0.000 2.780 51 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 51 K CA 0.000 56.290 56.287 0.005 0.000 0.838 51 K CB 0.000 32.505 32.500 0.008 0.000 1.064 51 K HN 0.000 nan 8.250 nan 0.000 0.543