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 2bx9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVIATDDLEV ACPKCERAGE IEGTPCPACS GKGVILTAQG YTLLDFIQKH DATA SEQUENCE LNK 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 V N 2.020 121.931 119.914 -0.006 0.000 2.490 2 V HA 0.107 4.227 4.120 -0.000 0.000 0.250 2 V C 0.725 176.815 176.094 -0.007 0.000 1.061 2 V CA 1.976 64.272 62.300 -0.007 0.000 1.064 2 V CB 0.091 31.908 31.823 -0.009 0.000 0.670 2 V HN 0.698 nan 8.190 nan 0.000 0.461 3 I N 0.247 120.813 120.570 -0.007 0.000 2.517 3 I HA 0.644 4.814 4.170 -0.000 0.000 0.280 3 I C -0.219 175.894 176.117 -0.006 0.000 1.061 3 I CA -0.522 60.775 61.300 -0.006 0.000 1.091 3 I CB 1.121 39.116 38.000 -0.008 0.000 1.205 3 I HN 0.101 nan 8.210 nan 0.000 0.459 4 A N 4.499 127.316 122.820 -0.005 0.000 2.256 4 A HA 0.506 4.826 4.320 -0.000 0.000 0.318 4 A C 1.092 178.671 177.584 -0.007 0.000 1.103 4 A CA -0.251 51.782 52.037 -0.006 0.000 0.860 4 A CB 0.929 19.926 19.000 -0.005 0.000 1.182 4 A HN 0.745 nan 8.150 nan 0.000 0.501 5 T N 0.597 115.146 114.554 -0.008 0.000 2.699 5 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 5 T C 0.896 175.588 174.700 -0.013 0.000 1.036 5 T CA 2.149 64.242 62.100 -0.012 0.000 1.147 5 T CB -0.334 68.527 68.868 -0.011 0.000 0.862 5 T HN 0.679 nan 8.240 nan 0.000 0.446 6 D N 0.983 121.378 120.400 -0.009 0.000 2.348 6 D HA -0.029 4.611 4.640 -0.000 0.000 0.216 6 D C 1.391 177.688 176.300 -0.005 0.000 0.970 6 D CA 0.596 54.592 54.000 -0.007 0.000 0.889 6 D CB -0.292 40.506 40.800 -0.004 0.000 0.912 6 D HN 0.338 nan 8.370 nan 0.000 0.524 7 D N -0.405 119.991 120.400 -0.005 0.000 2.317 7 D HA 0.036 4.676 4.640 -0.000 0.000 0.211 7 D C 1.892 178.189 176.300 -0.005 0.000 0.966 7 D CA 0.379 54.378 54.000 -0.003 0.000 0.876 7 D CB 0.302 41.101 40.800 -0.003 0.000 0.927 7 D HN 0.256 nan 8.370 nan 0.000 0.519 8 L N -0.569 120.646 121.223 -0.015 0.000 2.547 8 L HA 0.292 4.632 4.340 -0.000 0.000 0.218 8 L C 0.380 177.221 176.870 -0.048 0.000 1.048 8 L CA 0.189 55.011 54.840 -0.030 0.000 0.859 8 L CB 0.533 42.572 42.059 -0.034 0.000 1.128 8 L HN -0.228 nan 8.230 nan 0.000 0.483 9 E N 0.381 120.559 120.200 -0.036 0.000 2.222 9 E HA 0.528 4.878 4.350 -0.000 0.000 0.267 9 E C -1.323 175.266 176.600 -0.018 0.000 0.884 9 E CA -0.506 55.871 56.400 -0.038 0.000 0.764 9 E CB 3.288 32.966 29.700 -0.036 0.000 1.169 9 E HN -0.204 nan 8.360 nan 0.000 0.413 10 V N 1.625 121.532 119.914 -0.012 0.000 2.581 10 V HA 0.481 4.601 4.120 -0.000 0.000 0.303 10 V C 0.079 176.172 176.094 -0.002 0.000 1.041 10 V CA -0.963 61.337 62.300 -0.001 0.000 0.907 10 V CB 1.691 33.519 31.823 0.009 0.000 0.994 10 V HN 0.844 nan 8.190 nan 0.000 0.442 11 A N 2.442 125.262 122.820 -0.000 0.000 2.520 11 A HA 0.180 4.500 4.320 -0.000 0.000 0.245 11 A C 0.444 178.030 177.584 0.004 0.000 1.072 11 A CA 0.093 52.130 52.037 0.000 0.000 0.761 11 A CB -0.156 18.844 19.000 0.001 0.000 1.004 11 A HN 1.066 nan 8.150 nan 0.000 0.499 12 C N 6.509 125.812 119.300 0.004 0.000 2.651 12 C HA 0.323 4.783 4.460 -0.000 0.000 0.410 12 C C -0.222 174.772 174.990 0.007 0.000 1.372 12 C CA -0.925 58.098 59.018 0.007 0.000 1.707 12 C CB -0.112 27.633 27.740 0.007 0.000 2.501 12 C HN 0.784 nan 8.230 nan 0.000 0.598 13 P HA -0.105 nan 4.420 nan 0.000 0.220 13 P C 1.337 178.641 177.300 0.007 0.000 1.152 13 P CA 1.342 64.447 63.100 0.008 0.000 0.812 13 P CB 0.069 31.774 31.700 0.009 0.000 0.792 14 K N 0.741 121.146 120.400 0.008 0.000 2.025 14 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 14 K C 2.002 178.605 176.600 0.006 0.000 1.049 14 K CA 2.183 58.474 56.287 0.007 0.000 0.933 14 K CB -0.565 31.940 32.500 0.008 0.000 0.714 14 K HN 0.256 nan 8.250 nan 0.000 0.438 15 C N 0.150 119.454 119.300 0.006 0.000 2.926 15 C HA 0.377 4.837 4.460 -0.000 0.000 0.272 15 C C -0.176 174.816 174.990 0.003 0.000 1.249 15 C CA -0.408 58.612 59.018 0.004 0.000 1.691 15 C CB -0.665 27.077 27.740 0.005 0.000 1.983 15 C HN 0.586 nan 8.230 nan 0.000 0.615 16 E N 0.968 121.170 120.200 0.003 0.000 2.271 16 E HA -0.252 4.098 4.350 -0.000 0.000 0.223 16 E C 0.493 177.094 176.600 0.001 0.000 1.223 16 E CA 0.534 56.935 56.400 0.002 0.000 0.704 16 E CB -1.262 28.439 29.700 0.002 0.000 1.194 16 E HN 0.790 nan 8.360 nan 0.000 0.375 17 R N -3.057 117.444 120.500 0.001 0.000 3.954 17 R HA -0.334 4.006 4.340 -0.000 0.000 0.422 17 R C 1.263 177.563 176.300 -0.001 0.000 1.091 17 R CA 1.082 57.181 56.100 -0.001 0.000 1.168 17 R CB -1.708 28.591 30.300 -0.002 0.000 1.752 17 R HN 0.489 nan 8.270 nan 0.000 0.547 18 A N -0.599 122.221 122.820 0.001 0.000 1.984 18 A HA 0.404 4.724 4.320 -0.000 0.000 0.214 18 A C 1.851 179.435 177.584 0.001 0.000 1.173 18 A CA 1.617 53.654 52.037 0.001 0.000 0.673 18 A CB 0.075 19.076 19.000 0.001 0.000 0.830 18 A HN 0.904 nan 8.150 nan 0.000 0.453 19 G N -1.204 107.598 108.800 0.002 0.000 2.205 19 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.261 19 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.261 19 G C -0.009 174.893 174.900 0.003 0.000 0.980 19 G CA 0.589 45.690 45.100 0.002 0.000 0.632 19 G HN 0.621 nan 8.290 nan 0.000 0.533 20 E N -0.455 119.746 120.200 0.003 0.000 2.340 20 E HA 0.661 5.011 4.350 -0.000 0.000 0.273 20 E C -0.912 175.690 176.600 0.003 0.000 0.891 20 E CA -1.018 55.384 56.400 0.003 0.000 0.757 20 E CB 1.981 31.683 29.700 0.002 0.000 1.231 20 E HN 0.069 nan 8.360 nan 0.000 0.439 21 I N 2.600 123.172 120.570 0.003 0.000 2.448 21 I HA 0.149 4.319 4.170 -0.000 0.000 0.281 21 I C 0.201 176.320 176.117 0.003 0.000 1.027 21 I CA -0.013 61.288 61.300 0.003 0.000 1.111 21 I CB 0.888 38.890 38.000 0.004 0.000 1.236 21 I HN 0.851 nan 8.210 nan 0.000 0.452 22 E N 4.222 124.423 120.200 0.002 0.000 2.971 22 E HA -0.287 4.062 4.350 -0.000 0.000 0.278 22 E C 1.159 177.760 176.600 0.002 0.000 1.009 22 E CA 0.729 57.130 56.400 0.002 0.000 0.862 22 E CB -0.898 28.804 29.700 0.002 0.000 1.436 22 E HN 1.173 nan 8.360 nan 0.000 0.434 23 G N -0.866 107.935 108.800 0.002 0.000 2.475 23 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.209 23 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.209 23 G C 0.417 175.319 174.900 0.002 0.000 1.127 23 G CA 0.326 45.427 45.100 0.002 0.000 0.681 23 G HN 0.704 nan 8.290 nan 0.000 0.517 24 T N 2.293 116.849 114.554 0.002 0.000 2.919 24 T HA 0.548 4.898 4.350 -0.000 0.000 0.302 24 T C -2.084 172.618 174.700 0.003 0.000 1.031 24 T CA -0.723 61.379 62.100 0.003 0.000 1.127 24 T CB 1.674 70.544 68.868 0.003 0.000 0.952 24 T HN 0.404 nan 8.240 nan 0.000 0.540 25 P HA 0.085 nan 4.420 nan 0.000 0.265 25 P C 0.316 177.619 177.300 0.006 0.000 1.193 25 P CA -0.619 62.484 63.100 0.005 0.000 0.765 25 P CB 0.163 31.866 31.700 0.005 0.000 0.823 26 C N 6.643 125.947 119.300 0.006 0.000 2.651 26 C HA 0.155 4.615 4.460 -0.000 0.000 0.410 26 C C -0.880 174.116 174.990 0.009 0.000 1.372 26 C CA -1.373 57.649 59.018 0.007 0.000 1.707 26 C CB -0.892 26.852 27.740 0.007 0.000 2.501 26 C HN 0.470 nan 8.230 nan 0.000 0.598 27 P HA -0.032 nan 4.420 nan 0.000 0.216 27 P C 1.548 178.857 177.300 0.015 0.000 1.153 27 P CA 2.249 65.356 63.100 0.011 0.000 0.844 27 P CB -0.041 31.664 31.700 0.009 0.000 0.787 28 A N 0.085 122.914 122.820 0.015 0.000 1.883 28 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 28 A C 2.260 179.859 177.584 0.026 0.000 1.186 28 A CA 2.201 54.249 52.037 0.019 0.000 0.624 28 A CB -1.731 17.278 19.000 0.016 0.000 0.822 28 A HN 0.460 nan 8.150 nan 0.000 0.444 29 C N -3.067 116.247 119.300 0.023 0.000 2.974 29 C HA 0.561 5.021 4.460 -0.000 0.000 0.282 29 C C 0.930 175.935 174.990 0.024 0.000 1.292 29 C CA -0.084 58.950 59.018 0.026 0.000 1.710 29 C CB -1.224 26.526 27.740 0.017 0.000 2.036 29 C HN 0.631 nan 8.230 nan 0.000 0.629 30 S N 0.994 116.707 115.700 0.022 0.000 3.524 30 S HA 0.058 4.528 4.470 -0.000 0.000 0.377 30 S C 1.388 175.996 174.600 0.014 0.000 0.949 30 S CA 1.487 59.698 58.200 0.019 0.000 1.264 30 S CB -1.756 61.460 63.200 0.026 0.000 0.918 30 S HN 2.313 nan 8.310 nan 0.000 0.517 31 G N 0.429 109.235 108.800 0.010 0.000 2.268 31 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.240 31 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.240 31 G C 0.914 175.816 174.900 0.003 0.000 1.010 31 G CA 0.649 45.752 45.100 0.006 0.000 0.618 31 G HN 0.519 nan 8.290 nan 0.000 0.516 32 K N 0.463 120.865 120.400 0.002 0.000 2.103 32 K HA 0.173 4.493 4.320 -0.000 0.000 0.204 32 K C 2.175 178.772 176.600 -0.004 0.000 1.052 32 K CA 1.604 57.889 56.287 -0.004 0.000 0.945 32 K CB -0.656 31.839 32.500 -0.009 0.000 0.722 32 K HN 1.530 nan 8.250 nan 0.000 0.443 33 G N 0.509 109.309 108.800 -0.001 0.000 2.159 33 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.256 33 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.256 33 G C -0.034 174.865 174.900 -0.003 0.000 0.977 33 G CA 0.360 45.459 45.100 -0.001 0.000 0.652 33 G HN 0.177 nan 8.290 nan 0.000 0.531 34 V N 0.180 120.091 119.914 -0.005 0.000 2.969 34 V HA 0.651 4.771 4.120 -0.000 0.000 0.304 34 V C -0.565 175.523 176.094 -0.011 0.000 1.192 34 V CA -0.850 61.443 62.300 -0.011 0.000 0.962 34 V CB 2.168 33.979 31.823 -0.021 0.000 1.045 34 V HN 0.316 nan 8.190 nan 0.000 0.428 35 I N 4.439 125.005 120.570 -0.006 0.000 2.474 35 I HA 0.468 4.638 4.170 -0.000 0.000 0.294 35 I C -0.389 175.716 176.117 -0.021 0.000 1.005 35 I CA -0.494 60.811 61.300 0.008 0.000 1.113 35 I CB 1.747 39.769 38.000 0.037 0.000 1.289 35 I HN 0.315 nan 8.210 nan 0.000 0.436 36 L N 4.679 125.861 121.223 -0.068 0.000 2.395 36 L HA 0.365 4.705 4.340 -0.000 0.000 0.269 36 L C 0.707 177.585 176.870 0.012 0.000 1.133 36 L CA -0.441 54.280 54.840 -0.197 0.000 0.812 36 L CB 1.224 42.812 42.059 -0.786 0.000 1.125 36 L HN 0.671 nan 8.230 nan 0.000 0.452 37 T N -1.080 113.479 114.554 0.008 0.000 2.847 37 T HA 0.352 4.702 4.350 -0.000 0.000 0.279 37 T C 1.218 176.026 174.700 0.179 0.000 0.984 37 T CA -0.143 62.011 62.100 0.090 0.000 0.988 37 T CB 1.572 70.464 68.868 0.040 0.000 1.040 37 T HN 0.638 nan 8.240 nan 0.000 0.528 38 A N 0.441 123.357 122.820 0.160 0.000 1.917 38 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 38 A C 2.386 180.050 177.584 0.133 0.000 1.182 38 A CA 2.331 54.462 52.037 0.157 0.000 0.633 38 A CB -1.343 17.707 19.000 0.084 0.000 0.819 38 A HN 0.913 nan 8.150 nan 0.000 0.448 39 Q N -0.278 119.569 119.800 0.078 0.000 2.084 39 Q HA -0.017 4.323 4.340 -0.000 0.000 0.202 39 Q C 1.950 177.976 176.000 0.042 0.000 0.978 39 Q CA 2.201 58.033 55.803 0.048 0.000 0.844 39 Q CB -0.977 27.775 28.738 0.023 0.000 0.898 39 Q HN 0.493 nan 8.270 nan 0.000 0.426 40 G N -1.124 107.685 108.800 0.015 0.000 2.418 40 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 40 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 40 G C 1.033 175.894 174.900 -0.065 0.000 1.158 40 G CA 0.865 45.929 45.100 -0.060 0.000 0.771 40 G HN 0.453 nan 8.290 nan 0.000 0.545 41 Y N 0.982 121.299 120.300 0.028 0.000 2.163 41 Y HA -0.106 4.444 4.550 -0.000 0.000 0.288 41 Y C 3.390 179.321 175.900 0.051 0.000 1.136 41 Y CA 1.545 59.666 58.100 0.035 0.000 1.147 41 Y CB -0.516 37.960 38.460 0.027 0.000 0.987 41 Y HN 0.118 nan 8.280 nan 0.000 0.509 42 T N 1.008 115.683 114.554 0.201 0.000 2.597 42 T HA -0.253 4.097 4.350 -0.000 0.000 0.267 42 T C 1.967 176.756 174.700 0.148 0.000 1.053 42 T CA 1.553 63.737 62.100 0.140 0.000 1.165 42 T CB -0.602 68.314 68.868 0.080 0.000 0.863 42 T HN 0.151 nan 8.240 nan 0.000 0.427 43 L N 0.248 121.535 121.223 0.106 0.000 1.990 43 L HA -0.109 4.231 4.340 -0.000 0.000 0.213 43 L C 2.553 179.526 176.870 0.171 0.000 1.072 43 L CA 1.725 56.637 54.840 0.119 0.000 0.755 43 L CB -1.106 40.989 42.059 0.060 0.000 0.889 43 L HN 0.310 nan 8.230 nan 0.000 0.432 44 L N -0.044 121.246 121.223 0.111 0.000 2.056 44 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 44 L C 2.191 179.134 176.870 0.121 0.000 1.078 44 L CA 1.810 56.701 54.840 0.085 0.000 0.749 44 L CB -0.739 41.327 42.059 0.012 0.000 0.901 44 L HN 0.221 nan 8.230 nan 0.000 0.433 45 D N -0.937 119.561 120.400 0.165 0.000 2.117 45 D HA -0.234 4.406 4.640 -0.000 0.000 0.197 45 D C 2.024 178.417 176.300 0.155 0.000 0.987 45 D CA 1.526 55.615 54.000 0.148 0.000 0.829 45 D CB -0.265 40.632 40.800 0.162 0.000 0.961 45 D HN 0.418 nan 8.370 nan 0.000 0.460 46 F N 1.743 121.748 119.950 0.092 0.000 2.102 46 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 46 F C 2.100 177.993 175.800 0.156 0.000 1.105 46 F CA 1.107 59.195 58.000 0.147 0.000 1.239 46 F CB -0.147 38.925 39.000 0.120 0.000 0.991 46 F HN -0.171 nan 8.300 nan 0.000 0.474 47 I N 0.685 121.304 120.570 0.081 0.000 2.226 47 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 47 I C 2.323 178.383 176.117 -0.095 0.000 1.100 47 I CA 1.497 62.776 61.300 -0.035 0.000 1.374 47 I CB -1.619 36.430 38.000 0.082 0.000 1.057 47 I HN 0.371 nan 8.210 nan 0.000 0.413 48 Q N 0.162 119.933 119.800 -0.049 0.000 2.224 48 Q HA -0.211 4.129 4.340 -0.000 0.000 0.203 48 Q C 2.182 178.104 176.000 -0.130 0.000 0.970 48 Q CA 1.171 56.937 55.803 -0.062 0.000 0.865 48 Q CB -0.054 28.673 28.738 -0.019 0.000 0.922 48 Q HN 0.450 nan 8.270 nan 0.000 0.445 49 K N -0.502 119.771 120.400 -0.211 0.000 2.167 49 K HA -0.080 4.240 4.320 -0.000 0.000 0.203 49 K C 1.372 177.625 176.600 -0.579 0.000 1.052 49 K CA 0.834 56.889 56.287 -0.387 0.000 0.956 49 K CB 0.345 32.578 32.500 -0.446 0.000 0.735 49 K HN 0.280 nan 8.250 nan 0.000 0.451 50 H N -0.942 117.939 119.070 -0.316 0.000 3.058 50 H HA 0.085 4.641 4.556 0.000 0.000 0.258 50 H C -0.059 175.144 175.328 -0.209 0.000 1.015 50 H CA -0.326 55.539 56.048 -0.305 0.000 1.210 50 H CB 0.367 29.818 29.762 -0.517 0.000 1.481 50 H HN 0.074 nan 8.280 nan 0.000 0.492 51 L N 3.028 124.193 121.223 -0.097 0.000 2.559 51 L HA -0.041 4.299 4.340 -0.000 0.000 0.274 51 L C 0.031 176.877 176.870 -0.039 0.000 1.205 51 L CA 0.258 55.065 54.840 -0.055 0.000 0.907 51 L CB 0.200 42.230 42.059 -0.047 0.000 1.153 51 L HN 0.225 nan 8.230 nan 0.000 0.490 52 N N 2.825 121.513 118.700 -0.021 0.000 2.727 52 N HA -0.205 4.534 4.740 -0.000 0.000 0.249 52 N C -0.671 174.828 175.510 -0.018 0.000 1.048 52 N CA 0.888 53.928 53.050 -0.015 0.000 0.714 52 N CB -0.790 37.688 38.487 -0.015 0.000 0.959 52 N HN 0.575 nan 8.380 nan 0.000 0.544 53 K N 0.000 120.391 120.400 -0.015 0.000 0.000 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 53 K CA 0.000 56.277 56.287 -0.016 0.000 0.000 53 K CB 0.000 32.480 32.500 -0.033 0.000 0.000 53 K HN 0.000 nan 8.250 nan 0.000 0.000