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_I 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 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 V N 4.043 123.952 119.914 -0.007 0.000 2.252 2 V HA -0.131 3.990 4.120 0.001 0.000 0.249 2 V C 1.100 177.188 176.094 -0.009 0.000 1.056 2 V CA 2.036 64.330 62.300 -0.009 0.000 1.022 2 V CB -0.441 31.376 31.823 -0.011 0.000 0.641 2 V HN 0.770 nan 8.190 nan 0.000 0.445 3 I N 0.162 120.727 120.570 -0.009 0.000 2.448 3 I HA 0.721 4.891 4.170 0.001 0.000 0.281 3 I C -0.214 175.898 176.117 -0.008 0.000 1.027 3 I CA -0.668 60.627 61.300 -0.009 0.000 1.111 3 I CB 1.074 39.067 38.000 -0.011 0.000 1.236 3 I HN 0.153 nan 8.210 nan 0.000 0.452 4 A N 4.967 127.782 122.820 -0.008 0.000 2.252 4 A HA 0.500 4.820 4.320 0.001 0.000 0.305 4 A C 1.154 178.732 177.584 -0.010 0.000 1.097 4 A CA -0.175 51.857 52.037 -0.008 0.000 0.849 4 A CB 0.674 19.670 19.000 -0.007 0.000 1.142 4 A HN 0.802 nan 8.150 nan 0.000 0.499 5 T N 0.651 115.199 114.554 -0.010 0.000 2.699 5 T HA -0.152 4.199 4.350 0.001 0.000 0.268 5 T C 1.138 175.829 174.700 -0.016 0.000 1.036 5 T CA 2.065 64.157 62.100 -0.014 0.000 1.147 5 T CB -0.432 68.428 68.868 -0.012 0.000 0.862 5 T HN 0.705 nan 8.240 nan 0.000 0.446 6 D N 1.204 121.597 120.400 -0.012 0.000 2.221 6 D HA -0.113 4.528 4.640 0.001 0.000 0.204 6 D C 1.530 177.824 176.300 -0.011 0.000 0.982 6 D CA 0.912 54.905 54.000 -0.011 0.000 0.857 6 D CB -0.226 40.569 40.800 -0.007 0.000 0.934 6 D HN 0.352 nan 8.370 nan 0.000 0.475 7 D N 0.042 120.435 120.400 -0.011 0.000 2.317 7 D HA 0.023 4.664 4.640 0.001 0.000 0.211 7 D C 2.208 178.500 176.300 -0.014 0.000 0.966 7 D CA 0.221 54.216 54.000 -0.009 0.000 0.876 7 D CB 0.406 41.201 40.800 -0.008 0.000 0.927 7 D HN 0.287 nan 8.370 nan 0.000 0.519 8 L N -0.132 121.078 121.223 -0.022 0.000 2.286 8 L HA 0.195 4.536 4.340 0.001 0.000 0.203 8 L C 0.328 177.163 176.870 -0.057 0.000 1.068 8 L CA 0.481 55.298 54.840 -0.038 0.000 0.811 8 L CB 0.221 42.258 42.059 -0.037 0.000 0.989 8 L HN -0.207 nan 8.230 nan 0.000 0.467 9 E N -0.098 120.075 120.200 -0.046 0.000 2.266 9 E HA 0.485 4.835 4.350 0.001 0.000 0.268 9 E C -1.299 175.283 176.600 -0.029 0.000 0.879 9 E CA -0.629 55.742 56.400 -0.049 0.000 0.762 9 E CB 3.111 32.782 29.700 -0.050 0.000 1.199 9 E HN -0.224 nan 8.360 nan 0.000 0.422 10 V N 1.660 121.560 119.914 -0.023 0.000 2.472 10 V HA 0.463 4.583 4.120 0.001 0.000 0.290 10 V C 0.215 176.303 176.094 -0.010 0.000 1.037 10 V CA -0.880 61.414 62.300 -0.011 0.000 0.908 10 V CB 1.390 33.212 31.823 -0.002 0.000 0.985 10 V HN 0.851 nan 8.190 nan 0.000 0.454 11 A N 3.444 126.259 122.820 -0.007 0.000 2.524 11 A HA 0.198 4.518 4.320 0.001 0.000 0.250 11 A C 0.583 178.166 177.584 -0.002 0.000 1.078 11 A CA 0.015 52.048 52.037 -0.006 0.000 0.761 11 A CB -0.158 18.839 19.000 -0.004 0.000 1.012 11 A HN 1.219 nan 8.150 nan 0.000 0.500 12 C N 6.592 125.892 119.300 -0.001 0.000 2.638 12 C HA 0.294 4.754 4.460 0.001 0.000 0.410 12 C C -0.355 174.636 174.990 0.003 0.000 1.404 12 C CA -0.929 58.091 59.018 0.002 0.000 1.651 12 C CB -0.216 27.526 27.740 0.003 0.000 2.495 12 C HN 0.749 nan 8.230 nan 0.000 0.606 13 P HA -0.097 nan 4.420 nan 0.000 0.223 13 P C 1.272 178.574 177.300 0.003 0.000 1.151 13 P CA 1.353 64.455 63.100 0.004 0.000 0.787 13 P CB -0.038 31.665 31.700 0.005 0.000 0.788 14 K N 0.259 120.662 120.400 0.004 0.000 2.243 14 K HA -0.036 4.284 4.320 0.001 0.000 0.201 14 K C 1.676 178.278 176.600 0.003 0.000 1.051 14 K CA 1.423 57.712 56.287 0.004 0.000 0.970 14 K CB -0.034 32.469 32.500 0.005 0.000 0.755 14 K HN 0.248 nan 8.250 nan 0.000 0.465 15 C N -0.102 119.199 119.300 0.003 0.000 3.230 15 C HA 0.344 4.804 4.460 0.001 0.000 0.300 15 C C -0.279 174.712 174.990 0.001 0.000 1.292 15 C CA -0.453 58.566 59.018 0.002 0.000 1.707 15 C CB 0.338 28.079 27.740 0.002 0.000 2.181 15 C HN 0.401 nan 8.230 nan 0.000 0.655 16 E N 1.418 121.618 120.200 0.001 0.000 2.287 16 E HA -0.235 4.115 4.350 0.001 0.000 0.229 16 E C 0.581 177.180 176.600 -0.001 0.000 1.194 16 E CA 0.958 57.358 56.400 -0.000 0.000 0.704 16 E CB -1.817 27.883 29.700 -0.000 0.000 1.216 16 E HN 0.894 nan 8.360 nan 0.000 0.381 17 R N -2.754 117.745 120.500 -0.002 0.000 3.977 17 R HA -0.350 3.991 4.340 0.001 0.000 0.428 17 R C 1.449 177.747 176.300 -0.003 0.000 1.079 17 R CA 1.468 57.566 56.100 -0.003 0.000 1.269 17 R CB -1.872 28.426 30.300 -0.005 0.000 1.856 17 R HN 0.457 nan 8.270 nan 0.000 0.551 18 A N -0.106 122.713 122.820 -0.001 0.000 2.014 18 A HA 0.263 4.584 4.320 0.001 0.000 0.218 18 A C 1.950 179.534 177.584 -0.000 0.000 1.163 18 A CA 1.866 53.902 52.037 -0.001 0.000 0.652 18 A CB -0.234 18.765 19.000 -0.000 0.000 0.808 18 A HN 0.924 nan 8.150 nan 0.000 0.449 19 G N -1.339 107.461 108.800 0.000 0.000 2.212 19 G HA2 -0.266 3.695 3.960 0.001 0.000 0.266 19 G HA3 -0.266 3.695 3.960 0.001 0.000 0.266 19 G C -0.011 174.890 174.900 0.002 0.000 0.978 19 G CA 0.667 45.767 45.100 0.001 0.000 0.632 19 G HN 0.646 nan 8.290 nan 0.000 0.537 20 E N -0.248 119.953 120.200 0.002 0.000 2.292 20 E HA 0.581 4.931 4.350 0.001 0.000 0.272 20 E C -0.748 175.854 176.600 0.002 0.000 0.881 20 E CA -1.025 55.377 56.400 0.002 0.000 0.754 20 E CB 1.893 31.594 29.700 0.002 0.000 1.201 20 E HN 0.095 nan 8.360 nan 0.000 0.425 21 I N 2.732 123.303 120.570 0.002 0.000 2.355 21 I HA 0.140 4.311 4.170 0.001 0.000 0.288 21 I C 0.231 176.349 176.117 0.002 0.000 0.999 21 I CA -0.577 60.724 61.300 0.002 0.000 1.163 21 I CB 0.835 38.837 38.000 0.003 0.000 1.316 21 I HN 0.754 nan 8.210 nan 0.000 0.454 22 E N 5.149 125.350 120.200 0.002 0.000 2.197 22 E HA -0.235 4.116 4.350 0.001 0.000 0.184 22 E C 1.132 177.733 176.600 0.002 0.000 1.439 22 E CA 1.095 57.496 56.400 0.001 0.000 0.688 22 E CB -1.062 28.639 29.700 0.001 0.000 1.090 22 E HN 1.073 nan 8.360 nan 0.000 0.341 23 G N 0.468 109.269 108.800 0.001 0.000 2.396 23 G HA2 -0.369 3.591 3.960 0.001 0.000 0.242 23 G HA3 -0.369 3.591 3.960 0.001 0.000 0.242 23 G C 0.441 175.342 174.900 0.002 0.000 1.069 23 G CA 0.927 46.028 45.100 0.002 0.000 0.633 23 G HN 1.402 nan 8.290 nan 0.000 0.517 24 T N 0.795 115.350 114.554 0.002 0.000 2.767 24 T HA 0.615 4.966 4.350 0.001 0.000 0.288 24 T C -2.432 172.270 174.700 0.003 0.000 0.963 24 T CA -1.518 60.584 62.100 0.003 0.000 1.019 24 T CB 2.081 70.950 68.868 0.003 0.000 0.923 24 T HN 0.125 nan 8.240 nan 0.000 0.468 25 P HA 0.001 nan 4.420 nan 0.000 0.257 25 P C 0.529 177.832 177.300 0.004 0.000 1.162 25 P CA -0.412 62.690 63.100 0.004 0.000 0.762 25 P CB -0.220 31.483 31.700 0.004 0.000 0.753 26 C N 7.575 126.877 119.300 0.004 0.000 2.592 26 C HA 0.065 4.526 4.460 0.001 0.000 0.408 26 C C -0.738 174.256 174.990 0.006 0.000 1.436 26 C CA -1.156 57.865 59.018 0.005 0.000 1.595 26 C CB -0.871 26.872 27.740 0.004 0.000 2.487 26 C HN 0.550 nan 8.230 nan 0.000 0.610 27 P HA -0.052 nan 4.420 nan 0.000 0.220 27 P C 1.331 178.636 177.300 0.009 0.000 1.148 27 P CA 2.168 65.272 63.100 0.007 0.000 0.803 27 P CB 0.043 31.747 31.700 0.006 0.000 0.782 28 A N -0.331 122.495 122.820 0.009 0.000 1.843 28 A HA -0.156 4.165 4.320 0.001 0.000 0.213 28 A C 2.277 179.869 177.584 0.013 0.000 1.202 28 A CA 1.816 53.859 52.037 0.010 0.000 0.607 28 A CB -1.469 17.537 19.000 0.009 0.000 0.847 28 A HN 0.415 nan 8.150 nan 0.000 0.445 29 C N -1.547 117.760 119.300 0.012 0.000 2.926 29 C HA 0.417 4.878 4.460 0.001 0.000 0.272 29 C C 1.187 176.186 174.990 0.015 0.000 1.249 29 C CA 0.169 59.196 59.018 0.015 0.000 1.691 29 C CB -1.028 26.718 27.740 0.010 0.000 1.983 29 C HN 1.136 nan 8.230 nan 0.000 0.615 30 S N 0.225 115.932 115.700 0.012 0.000 3.378 30 S HA 0.138 4.609 4.470 0.001 0.000 0.365 30 S C 1.066 175.672 174.600 0.009 0.000 0.951 30 S CA 1.044 59.250 58.200 0.011 0.000 1.274 30 S CB -2.130 61.077 63.200 0.012 0.000 0.915 30 S HN 2.482 nan 8.310 nan 0.000 0.513 31 G N 1.410 110.214 108.800 0.007 0.000 2.981 31 G HA2 -0.291 3.670 3.960 0.001 0.000 0.199 31 G HA3 -0.291 3.670 3.960 0.001 0.000 0.199 31 G C 0.608 175.510 174.900 0.003 0.000 1.586 31 G CA 0.733 45.837 45.100 0.005 0.000 1.162 31 G HN 0.895 nan 8.290 nan 0.000 0.538 32 K N 1.475 121.877 120.400 0.003 0.000 2.113 32 K HA 0.191 4.512 4.320 0.001 0.000 0.208 32 K C 2.039 178.637 176.600 -0.004 0.000 1.047 32 K CA 2.845 59.130 56.287 -0.002 0.000 0.928 32 K CB -0.849 31.648 32.500 -0.006 0.000 0.716 32 K HN 1.993 nan 8.250 nan 0.000 0.446 33 G N -1.984 106.814 108.800 -0.002 0.000 2.195 33 G HA2 -0.210 3.751 3.960 0.001 0.000 0.246 33 G HA3 -0.210 3.751 3.960 0.001 0.000 0.246 33 G C -0.123 174.774 174.900 -0.006 0.000 0.984 33 G CA 0.216 45.314 45.100 -0.003 0.000 0.633 33 G HN 0.333 nan 8.290 nan 0.000 0.525 34 V N 0.508 120.417 119.914 -0.009 0.000 3.049 34 V HA 0.747 4.868 4.120 0.001 0.000 0.309 34 V C -0.770 175.312 176.094 -0.019 0.000 1.148 34 V CA -0.865 61.425 62.300 -0.016 0.000 0.990 34 V CB 2.159 33.967 31.823 -0.025 0.000 1.039 34 V HN 0.333 nan 8.190 nan 0.000 0.430 35 I N 4.421 124.979 120.570 -0.020 0.000 2.436 35 I HA 0.457 4.628 4.170 0.001 0.000 0.289 35 I C -0.347 175.739 176.117 -0.052 0.000 1.010 35 I CA -0.391 60.900 61.300 -0.015 0.000 1.098 35 I CB 1.695 39.704 38.000 0.015 0.000 1.266 35 I HN 0.328 nan 8.210 nan 0.000 0.434 36 L N 5.071 126.219 121.223 -0.124 0.000 2.426 36 L HA 0.331 4.672 4.340 0.001 0.000 0.271 36 L C 0.896 177.709 176.870 -0.095 0.000 1.169 36 L CA -0.433 54.257 54.840 -0.251 0.000 0.836 36 L CB 0.382 41.993 42.059 -0.747 0.000 1.112 36 L HN 0.669 nan 8.230 nan 0.000 0.465 37 T N -0.913 113.604 114.554 -0.062 0.000 2.788 37 T HA 0.384 4.734 4.350 0.001 0.000 0.280 37 T C 1.188 175.955 174.700 0.111 0.000 0.984 37 T CA -0.194 61.925 62.100 0.032 0.000 0.972 37 T CB 1.426 70.301 68.868 0.011 0.000 1.039 37 T HN 0.625 nan 8.240 nan 0.000 0.530 38 A N 0.087 122.984 122.820 0.128 0.000 1.902 38 A HA -0.115 4.206 4.320 0.001 0.000 0.217 38 A C 2.415 180.069 177.584 0.117 0.000 1.181 38 A CA 2.049 54.177 52.037 0.151 0.000 0.623 38 A CB -1.318 17.735 19.000 0.088 0.000 0.818 38 A HN 0.895 nan 8.150 nan 0.000 0.443 39 Q N -0.037 119.799 119.800 0.061 0.000 2.061 39 Q HA -0.081 4.260 4.340 0.001 0.000 0.204 39 Q C 1.955 177.974 176.000 0.032 0.000 0.984 39 Q CA 2.490 58.314 55.803 0.035 0.000 0.846 39 Q CB -1.085 27.661 28.738 0.013 0.000 0.902 39 Q HN 0.488 nan 8.270 nan 0.000 0.421 40 G N -1.126 107.674 108.800 0.000 0.000 2.446 40 G HA2 -0.280 3.681 3.960 0.001 0.000 0.217 40 G HA3 -0.280 3.681 3.960 0.001 0.000 0.217 40 G C 1.007 175.878 174.900 -0.048 0.000 1.168 40 G CA 0.970 46.036 45.100 -0.056 0.000 0.771 40 G HN 0.428 nan 8.290 nan 0.000 0.551 41 Y N 1.351 121.668 120.300 0.027 0.000 2.224 41 Y HA -0.101 4.450 4.550 0.001 0.000 0.289 41 Y C 3.334 179.264 175.900 0.049 0.000 1.146 41 Y CA 1.585 59.706 58.100 0.034 0.000 1.182 41 Y CB -0.725 37.751 38.460 0.027 0.000 0.983 41 Y HN 0.145 nan 8.280 nan 0.000 0.524 42 T N 0.039 114.711 114.554 0.197 0.000 2.674 42 T HA -0.176 4.174 4.350 0.001 0.000 0.265 42 T C 1.941 176.731 174.700 0.150 0.000 1.039 42 T CA 1.468 63.652 62.100 0.140 0.000 1.150 42 T CB -0.579 68.334 68.868 0.076 0.000 0.864 42 T HN 0.062 nan 8.240 nan 0.000 0.427 43 L N 0.598 121.889 121.223 0.112 0.000 2.046 43 L HA 0.043 4.383 4.340 0.001 0.000 0.208 43 L C 2.320 179.309 176.870 0.199 0.000 1.077 43 L CA 1.284 56.211 54.840 0.145 0.000 0.747 43 L CB -0.715 41.392 42.059 0.080 0.000 0.896 43 L HN 0.241 nan 8.230 nan 0.000 0.432 44 L N -0.979 120.326 121.223 0.137 0.000 2.027 44 L HA -0.240 4.100 4.340 0.001 0.000 0.206 44 L C 2.178 179.138 176.870 0.150 0.000 1.074 44 L CA 1.409 56.318 54.840 0.115 0.000 0.745 44 L CB -0.346 41.751 42.059 0.064 0.000 0.898 44 L HN 0.298 nan 8.230 nan 0.000 0.433 45 D N -0.393 120.122 120.400 0.191 0.000 2.106 45 D HA -0.277 4.363 4.640 0.001 0.000 0.191 45 D C 1.840 178.257 176.300 0.194 0.000 0.997 45 D CA 1.445 55.551 54.000 0.178 0.000 0.834 45 D CB -0.294 40.618 40.800 0.187 0.000 0.956 45 D HN 0.286 nan 8.370 nan 0.000 0.448 46 F N 1.231 121.242 119.950 0.101 0.000 2.069 46 F HA -0.203 4.324 4.527 0.000 0.000 0.298 46 F C 2.110 178.005 175.800 0.159 0.000 1.113 46 F CA 1.185 59.273 58.000 0.147 0.000 1.214 46 F CB -0.222 38.839 39.000 0.101 0.000 0.978 46 F HN -0.111 nan 8.300 nan 0.000 0.474 47 I N 0.588 121.193 120.570 0.059 0.000 2.127 47 I HA -0.314 3.856 4.170 0.001 0.000 0.241 47 I C 2.420 178.503 176.117 -0.055 0.000 1.075 47 I CA 1.508 62.776 61.300 -0.053 0.000 1.334 47 I CB -1.735 36.294 38.000 0.049 0.000 1.040 47 I HN 0.350 nan 8.210 nan 0.000 0.405 48 Q N 0.356 120.155 119.800 -0.002 0.000 2.135 48 Q HA -0.212 4.129 4.340 0.001 0.000 0.204 48 Q C 2.170 178.138 176.000 -0.054 0.000 0.981 48 Q CA 1.338 57.133 55.803 -0.012 0.000 0.856 48 Q CB -0.004 28.746 28.738 0.019 0.000 0.902 48 Q HN 0.368 nan 8.270 nan 0.000 0.425 49 K N -0.574 119.780 120.400 -0.078 0.000 2.217 49 K HA -0.066 4.254 4.320 0.001 0.000 0.202 49 K C 1.550 177.963 176.600 -0.312 0.000 1.051 49 K CA 1.124 57.308 56.287 -0.171 0.000 0.952 49 K CB 0.119 32.521 32.500 -0.163 0.000 0.736 49 K HN 0.392 nan 8.250 nan 0.000 0.453 50 H N -1.057 117.866 119.070 -0.245 0.000 2.855 50 H HA 0.127 4.683 4.556 0.000 0.000 0.259 50 H C 0.100 175.308 175.328 -0.199 0.000 0.972 50 H CA -0.398 55.484 56.048 -0.276 0.000 1.213 50 H CB 0.455 29.896 29.762 -0.535 0.000 1.451 50 H HN -0.029 nan 8.280 nan 0.000 0.484 51 L N 3.091 124.275 121.223 -0.066 0.000 2.584 51 L HA -0.050 4.291 4.340 0.001 0.000 0.272 51 L C 0.212 177.061 176.870 -0.034 0.000 1.195 51 L CA 0.196 55.007 54.840 -0.047 0.000 0.920 51 L CB 0.086 42.122 42.059 -0.039 0.000 1.173 51 L HN 0.118 nan 8.230 nan 0.000 0.489 52 N N 2.934 121.620 118.700 -0.022 0.000 2.782 52 N HA -0.239 4.502 4.740 0.001 0.000 0.274 52 N C -0.203 175.293 175.510 -0.023 0.000 0.962 52 N CA 0.805 53.845 53.050 -0.017 0.000 0.848 52 N CB -0.582 37.897 38.487 -0.013 0.000 0.923 52 N HN 0.466 nan 8.380 nan 0.000 0.575 53 K N 0.000 120.382 120.400 -0.030 0.000 0.000 53 K HA 0.000 4.321 4.320 0.001 0.000 0.000 53 K CA 0.000 56.263 56.287 -0.040 0.000 0.000 53 K CB 0.000 32.458 32.500 -0.070 0.000 0.000 53 K HN 0.000 nan 8.250 nan 0.000 0.000