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_L 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 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 V N 5.230 125.137 119.914 -0.011 0.000 2.427 2 V HA 0.110 4.226 4.120 -0.005 0.000 0.248 2 V C 0.522 176.608 176.094 -0.014 0.000 1.051 2 V CA 1.709 64.001 62.300 -0.013 0.000 1.048 2 V CB 0.154 31.967 31.823 -0.016 0.000 0.666 2 V HN 0.684 nan 8.190 nan 0.000 0.456 3 I N 0.582 121.143 120.570 -0.014 0.000 2.439 3 I HA 0.672 4.839 4.170 -0.005 0.000 0.283 3 I C -0.148 175.961 176.117 -0.012 0.000 1.023 3 I CA -0.301 60.991 61.300 -0.014 0.000 1.100 3 I CB 0.815 38.804 38.000 -0.018 0.000 1.238 3 I HN 0.161 nan 8.210 nan 0.000 0.445 4 A N 5.172 127.984 122.820 -0.012 0.000 2.242 4 A HA 0.538 4.855 4.320 -0.005 0.000 0.304 4 A C 1.130 178.706 177.584 -0.014 0.000 1.100 4 A CA -0.190 51.840 52.037 -0.012 0.000 0.860 4 A CB 0.539 19.533 19.000 -0.011 0.000 1.168 4 A HN 0.776 nan 8.150 nan 0.000 0.503 5 T N 0.335 114.881 114.554 -0.013 0.000 2.720 5 T HA -0.127 4.220 4.350 -0.005 0.000 0.268 5 T C 0.969 175.657 174.700 -0.021 0.000 1.037 5 T CA 2.142 64.232 62.100 -0.016 0.000 1.144 5 T CB -0.328 68.531 68.868 -0.014 0.000 0.864 5 T HN 0.649 nan 8.240 nan 0.000 0.444 6 D N 0.969 121.358 120.400 -0.018 0.000 2.348 6 D HA -0.035 4.601 4.640 -0.005 0.000 0.216 6 D C 1.709 177.997 176.300 -0.021 0.000 0.970 6 D CA 0.520 54.508 54.000 -0.020 0.000 0.889 6 D CB -0.243 40.548 40.800 -0.015 0.000 0.912 6 D HN 0.393 nan 8.370 nan 0.000 0.524 7 D N -0.271 120.117 120.400 -0.020 0.000 2.269 7 D HA -0.012 4.625 4.640 -0.005 0.000 0.208 7 D C 2.073 178.358 176.300 -0.027 0.000 0.963 7 D CA 0.387 54.375 54.000 -0.019 0.000 0.864 7 D CB 0.487 41.278 40.800 -0.016 0.000 0.936 7 D HN 0.295 nan 8.370 nan 0.000 0.505 8 L N -0.022 121.181 121.223 -0.033 0.000 2.286 8 L HA 0.158 4.494 4.340 -0.005 0.000 0.203 8 L C 0.455 177.281 176.870 -0.073 0.000 1.068 8 L CA 0.524 55.336 54.840 -0.047 0.000 0.811 8 L CB 0.309 42.346 42.059 -0.037 0.000 0.989 8 L HN -0.218 nan 8.230 nan 0.000 0.467 9 E N -0.300 119.864 120.200 -0.060 0.000 2.238 9 E HA 0.455 4.802 4.350 -0.005 0.000 0.267 9 E C -1.291 175.279 176.600 -0.050 0.000 0.887 9 E CA -0.550 55.808 56.400 -0.069 0.000 0.769 9 E CB 3.197 32.863 29.700 -0.057 0.000 1.187 9 E HN -0.223 nan 8.360 nan 0.000 0.416 10 V N 1.933 121.816 119.914 -0.052 0.000 2.472 10 V HA 0.447 4.564 4.120 -0.005 0.000 0.290 10 V C 0.139 176.215 176.094 -0.030 0.000 1.037 10 V CA -0.777 61.502 62.300 -0.035 0.000 0.908 10 V CB 1.489 33.294 31.823 -0.031 0.000 0.985 10 V HN 0.852 nan 8.190 nan 0.000 0.454 11 A N 3.549 126.356 122.820 -0.021 0.000 2.520 11 A HA 0.204 4.520 4.320 -0.005 0.000 0.245 11 A C 0.540 178.116 177.584 -0.014 0.000 1.072 11 A CA 0.056 52.083 52.037 -0.017 0.000 0.761 11 A CB -0.133 18.859 19.000 -0.013 0.000 1.004 11 A HN 1.187 nan 8.150 nan 0.000 0.499 12 C N 6.091 125.384 119.300 -0.012 0.000 2.648 12 C HA 0.372 4.829 4.460 -0.005 0.000 0.419 12 C C -0.438 174.549 174.990 -0.005 0.000 1.352 12 C CA -0.834 58.179 59.018 -0.009 0.000 1.816 12 C CB 0.045 27.781 27.740 -0.007 0.000 2.598 12 C HN 0.749 nan 8.230 nan 0.000 0.598 13 P HA 0.003 nan 4.420 nan 0.000 0.235 13 P C 1.100 178.400 177.300 -0.000 0.000 1.177 13 P CA 1.083 64.182 63.100 -0.002 0.000 0.785 13 P CB 0.152 31.852 31.700 -0.000 0.000 0.885 14 K N 0.843 121.243 120.400 0.000 0.000 2.137 14 K HA -0.025 4.291 4.320 -0.005 0.000 0.202 14 K C 1.695 178.295 176.600 0.000 0.000 1.052 14 K CA 1.535 57.823 56.287 0.001 0.000 0.961 14 K CB -0.679 31.823 32.500 0.003 0.000 0.741 14 K HN 0.249 nan 8.250 nan 0.000 0.452 15 C N -0.977 118.322 119.300 -0.000 0.000 3.491 15 C HA 0.448 4.905 4.460 -0.005 0.000 0.298 15 C C -0.361 174.628 174.990 -0.002 0.000 1.424 15 C CA -0.601 58.417 59.018 -0.001 0.000 1.772 15 C CB -0.489 27.250 27.740 -0.001 0.000 2.447 15 C HN 0.398 nan 8.230 nan 0.000 0.670 16 E N 1.551 121.749 120.200 -0.003 0.000 2.183 16 E HA -0.225 4.122 4.350 -0.005 0.000 0.196 16 E C 0.720 177.317 176.600 -0.005 0.000 1.364 16 E CA 0.895 57.292 56.400 -0.004 0.000 0.700 16 E CB -1.459 28.239 29.700 -0.003 0.000 1.106 16 E HN 0.745 nan 8.360 nan 0.000 0.347 17 R N -3.012 117.485 120.500 -0.006 0.000 3.954 17 R HA -0.348 3.989 4.340 -0.005 0.000 0.422 17 R C 1.224 177.522 176.300 -0.005 0.000 1.091 17 R CA 1.051 57.147 56.100 -0.006 0.000 1.168 17 R CB -1.718 28.577 30.300 -0.007 0.000 1.752 17 R HN 0.447 nan 8.270 nan 0.000 0.547 18 A N -0.372 122.447 122.820 -0.003 0.000 1.935 18 A HA 0.338 4.655 4.320 -0.005 0.000 0.214 18 A C 1.779 179.362 177.584 -0.001 0.000 1.178 18 A CA 1.926 53.962 52.037 -0.002 0.000 0.640 18 A CB -0.007 18.993 19.000 -0.001 0.000 0.825 18 A HN 0.935 nan 8.150 nan 0.000 0.447 19 G N -0.704 108.095 108.800 -0.001 0.000 2.199 19 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.254 19 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.254 19 G C -0.040 174.861 174.900 0.001 0.000 0.982 19 G CA 0.662 45.762 45.100 -0.000 0.000 0.632 19 G HN 1.216 nan 8.290 nan 0.000 0.529 20 E N -0.380 119.820 120.200 0.001 0.000 2.366 20 E HA 0.696 5.042 4.350 -0.005 0.000 0.278 20 E C -1.133 175.468 176.600 0.002 0.000 0.923 20 E CA -1.395 55.007 56.400 0.002 0.000 0.761 20 E CB 1.880 31.581 29.700 0.002 0.000 1.231 20 E HN 0.066 nan 8.360 nan 0.000 0.443 21 I N 2.396 122.967 120.570 0.002 0.000 2.382 21 I HA 0.176 4.343 4.170 -0.005 0.000 0.285 21 I C 0.265 176.384 176.117 0.002 0.000 1.007 21 I CA -0.235 61.066 61.300 0.002 0.000 1.142 21 I CB 0.182 38.184 38.000 0.002 0.000 1.289 21 I HN 0.987 nan 8.210 nan 0.000 0.453 22 E N 4.258 124.459 120.200 0.002 0.000 3.801 22 E HA -0.268 4.079 4.350 -0.005 0.000 0.319 22 E C 1.147 177.748 176.600 0.002 0.000 0.784 22 E CA 0.762 57.163 56.400 0.001 0.000 1.183 22 E CB -1.122 28.579 29.700 0.002 0.000 1.601 22 E HN 1.134 nan 8.360 nan 0.000 0.441 23 G N -0.977 107.824 108.800 0.002 0.000 2.307 23 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.210 23 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.210 23 G C 0.367 175.269 174.900 0.002 0.000 1.005 23 G CA 0.110 45.211 45.100 0.002 0.000 0.634 23 G HN 0.211 nan 8.290 nan 0.000 0.496 24 T N 4.545 119.101 114.554 0.002 0.000 2.909 24 T HA 0.557 4.904 4.350 -0.005 0.000 0.289 24 T C -2.265 172.437 174.700 0.003 0.000 1.005 24 T CA -0.721 61.381 62.100 0.003 0.000 1.084 24 T CB 1.909 70.779 68.868 0.003 0.000 0.975 24 T HN 0.181 nan 8.240 nan 0.000 0.509 25 P HA -0.020 nan 4.420 nan 0.000 0.261 25 P C 0.048 177.351 177.300 0.005 0.000 1.173 25 P CA -0.277 62.826 63.100 0.005 0.000 0.760 25 P CB 0.050 31.753 31.700 0.006 0.000 0.783 26 C N 7.134 126.437 119.300 0.005 0.000 2.663 26 C HA 0.145 4.602 4.460 -0.005 0.000 0.398 26 C C -0.894 174.101 174.990 0.007 0.000 1.356 26 C CA -1.386 57.635 59.018 0.005 0.000 1.629 26 C CB -1.053 26.689 27.740 0.004 0.000 2.402 26 C HN 0.467 nan 8.230 nan 0.000 0.598 27 P HA 0.001 nan 4.420 nan 0.000 0.226 27 P C 1.172 178.479 177.300 0.012 0.000 1.153 27 P CA 1.323 64.429 63.100 0.010 0.000 0.777 27 P CB 0.103 31.808 31.700 0.009 0.000 0.794 28 A N 0.003 122.829 122.820 0.010 0.000 1.843 28 A HA -0.137 4.179 4.320 -0.005 0.000 0.213 28 A C 2.095 179.687 177.584 0.014 0.000 1.202 28 A CA 1.712 53.756 52.037 0.012 0.000 0.607 28 A CB -1.372 17.633 19.000 0.008 0.000 0.847 28 A HN 0.417 nan 8.150 nan 0.000 0.445 29 C N -2.680 116.625 119.300 0.009 0.000 2.780 29 C HA 0.598 5.055 4.460 -0.005 0.000 0.287 29 C C 1.115 176.111 174.990 0.011 0.000 1.288 29 C CA -0.111 58.912 59.018 0.008 0.000 1.713 29 C CB -1.273 26.466 27.740 -0.001 0.000 1.955 29 C HN 0.731 nan 8.230 nan 0.000 0.613 30 S N 0.638 116.346 115.700 0.013 0.000 3.405 30 S HA 0.007 4.474 4.470 -0.005 0.000 0.373 30 S C 1.478 176.085 174.600 0.011 0.000 0.939 30 S CA 1.334 59.542 58.200 0.014 0.000 1.295 30 S CB -1.482 61.731 63.200 0.021 0.000 0.919 30 S HN 2.451 nan 8.310 nan 0.000 0.535 31 G N 1.256 110.060 108.800 0.007 0.000 2.304 31 G HA2 -0.333 3.624 3.960 -0.005 0.000 0.252 31 G HA3 -0.333 3.624 3.960 -0.005 0.000 0.252 31 G C 0.828 175.730 174.900 0.003 0.000 1.014 31 G CA 0.751 45.855 45.100 0.005 0.000 0.619 31 G HN 0.597 nan 8.290 nan 0.000 0.525 32 K N 0.619 121.020 120.400 0.002 0.000 2.228 32 K HA 0.199 4.516 4.320 -0.005 0.000 0.202 32 K C 2.128 178.724 176.600 -0.007 0.000 1.051 32 K CA 1.407 57.692 56.287 -0.003 0.000 0.960 32 K CB -0.490 32.006 32.500 -0.006 0.000 0.743 32 K HN 1.501 nan 8.250 nan 0.000 0.458 33 G N 0.888 109.684 108.800 -0.006 0.000 2.162 33 G HA2 -0.235 3.721 3.960 -0.005 0.000 0.260 33 G HA3 -0.235 3.721 3.960 -0.005 0.000 0.260 33 G C -0.009 174.883 174.900 -0.013 0.000 0.976 33 G CA 0.486 45.581 45.100 -0.008 0.000 0.655 33 G HN 0.227 nan 8.290 nan 0.000 0.533 34 V N 0.117 120.020 119.914 -0.019 0.000 3.120 34 V HA 0.750 4.867 4.120 -0.005 0.000 0.303 34 V C -0.913 175.157 176.094 -0.041 0.000 1.238 34 V CA -0.962 61.320 62.300 -0.030 0.000 1.008 34 V CB 2.171 33.974 31.823 -0.034 0.000 1.064 34 V HN 0.357 nan 8.190 nan 0.000 0.434 35 I N 4.767 125.304 120.570 -0.055 0.000 2.509 35 I HA 0.476 4.642 4.170 -0.005 0.000 0.293 35 I C -0.483 175.550 176.117 -0.140 0.000 1.020 35 I CA -0.596 60.658 61.300 -0.076 0.000 1.088 35 I CB 1.858 39.833 38.000 -0.042 0.000 1.267 35 I HN 0.326 nan 8.210 nan 0.000 0.430 36 L N 4.523 125.586 121.223 -0.267 0.000 2.395 36 L HA 0.370 4.706 4.340 -0.005 0.000 0.269 36 L C 0.856 177.525 176.870 -0.334 0.000 1.133 36 L CA -0.389 54.202 54.840 -0.416 0.000 0.812 36 L CB 1.019 42.561 42.059 -0.861 0.000 1.125 36 L HN 0.695 nan 8.230 nan 0.000 0.452 37 T N -1.149 113.278 114.554 -0.212 0.000 2.849 37 T HA 0.409 4.756 4.350 -0.005 0.000 0.276 37 T C 1.192 175.879 174.700 -0.023 0.000 0.971 37 T CA -0.123 61.926 62.100 -0.086 0.000 0.949 37 T CB 1.421 70.262 68.868 -0.045 0.000 1.093 37 T HN 0.609 nan 8.240 nan 0.000 0.545 38 A N 0.111 122.970 122.820 0.064 0.000 1.883 38 A HA -0.155 4.162 4.320 -0.005 0.000 0.217 38 A C 2.433 180.076 177.584 0.100 0.000 1.186 38 A CA 2.332 54.444 52.037 0.125 0.000 0.624 38 A CB -1.469 17.581 19.000 0.083 0.000 0.822 38 A HN 0.944 nan 8.150 nan 0.000 0.444 39 Q N -0.265 119.560 119.800 0.041 0.000 2.061 39 Q HA -0.060 4.277 4.340 -0.005 0.000 0.204 39 Q C 1.972 177.988 176.000 0.026 0.000 0.984 39 Q CA 2.465 58.282 55.803 0.025 0.000 0.846 39 Q CB -1.010 27.729 28.738 0.001 0.000 0.902 39 Q HN 0.494 nan 8.270 nan 0.000 0.421 40 G N -0.888 107.904 108.800 -0.013 0.000 2.446 40 G HA2 -0.292 3.665 3.960 -0.005 0.000 0.217 40 G HA3 -0.292 3.665 3.960 -0.005 0.000 0.217 40 G C 1.167 176.076 174.900 0.014 0.000 1.168 40 G CA 0.978 46.052 45.100 -0.044 0.000 0.771 40 G HN 0.516 nan 8.290 nan 0.000 0.551 41 Y N 0.904 121.219 120.300 0.024 0.000 2.165 41 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 41 Y C 3.449 179.376 175.900 0.046 0.000 1.155 41 Y CA 1.305 59.424 58.100 0.032 0.000 1.164 41 Y CB -0.239 38.236 38.460 0.025 0.000 0.978 41 Y HN 0.170 nan 8.280 nan 0.000 0.513 42 T N 0.525 115.202 114.554 0.205 0.000 2.652 42 T HA -0.247 4.100 4.350 -0.005 0.000 0.267 42 T C 1.832 176.620 174.700 0.147 0.000 1.039 42 T CA 1.574 63.756 62.100 0.136 0.000 1.153 42 T CB -0.648 68.263 68.868 0.072 0.000 0.863 42 T HN 0.135 nan 8.240 nan 0.000 0.428 43 L N 0.521 121.812 121.223 0.113 0.000 2.042 43 L HA -0.039 4.298 4.340 -0.005 0.000 0.210 43 L C 2.353 179.337 176.870 0.191 0.000 1.076 43 L CA 1.126 56.045 54.840 0.131 0.000 0.749 43 L CB -0.436 41.666 42.059 0.072 0.000 0.893 43 L HN 0.238 nan 8.230 nan 0.000 0.432 44 L N -0.875 120.446 121.223 0.162 0.000 2.072 44 L HA -0.195 4.142 4.340 -0.005 0.000 0.205 44 L C 2.122 179.087 176.870 0.159 0.000 1.079 44 L CA 1.806 56.735 54.840 0.149 0.000 0.752 44 L CB -0.959 41.191 42.059 0.152 0.000 0.906 44 L HN 0.352 nan 8.230 nan 0.000 0.436 45 D N -0.701 119.808 120.400 0.183 0.000 2.097 45 D HA -0.241 4.396 4.640 -0.005 0.000 0.197 45 D C 1.988 178.392 176.300 0.174 0.000 0.984 45 D CA 1.109 55.199 54.000 0.151 0.000 0.826 45 D CB -0.185 40.696 40.800 0.134 0.000 0.973 45 D HN 0.258 nan 8.370 nan 0.000 0.460 46 F N 1.895 121.891 119.950 0.076 0.000 2.065 46 F HA -0.248 4.275 4.527 -0.006 0.000 0.298 46 F C 2.166 178.029 175.800 0.105 0.000 1.112 46 F CA 1.319 59.364 58.000 0.074 0.000 1.212 46 F CB -0.244 38.758 39.000 0.003 0.000 0.975 46 F HN -0.136 nan 8.300 nan 0.000 0.476 47 I N 0.367 120.959 120.570 0.037 0.000 2.179 47 I HA -0.288 3.879 4.170 -0.005 0.000 0.242 47 I C 2.438 178.523 176.117 -0.054 0.000 1.088 47 I CA 1.560 62.828 61.300 -0.054 0.000 1.357 47 I CB -1.528 36.526 38.000 0.090 0.000 1.051 47 I HN 0.345 nan 8.210 nan 0.000 0.409 48 Q N 0.820 120.624 119.800 0.006 0.000 2.170 48 Q HA -0.232 4.105 4.340 -0.005 0.000 0.203 48 Q C 2.267 178.249 176.000 -0.030 0.000 0.976 48 Q CA 1.675 57.478 55.803 0.001 0.000 0.858 48 Q CB 0.011 28.767 28.738 0.030 0.000 0.907 48 Q HN 0.342 nan 8.270 nan 0.000 0.433 49 K N -1.315 119.065 120.400 -0.033 0.000 2.116 49 K HA -0.132 4.185 4.320 -0.005 0.000 0.203 49 K C 1.330 177.808 176.600 -0.204 0.000 1.052 49 K CA 1.184 57.426 56.287 -0.075 0.000 0.952 49 K CB 0.119 32.630 32.500 0.018 0.000 0.729 49 K HN 0.415 nan 8.250 nan 0.000 0.446 50 H N -0.843 118.062 119.070 -0.276 0.000 2.855 50 H HA 0.064 4.617 4.556 -0.005 0.000 0.259 50 H C -0.011 175.201 175.328 -0.194 0.000 0.972 50 H CA -0.382 55.499 56.048 -0.279 0.000 1.213 50 H CB 0.533 30.000 29.762 -0.491 0.000 1.451 50 H HN 0.070 nan 8.280 nan 0.000 0.484 51 L N 2.584 123.769 121.223 -0.063 0.000 2.540 51 L HA -0.035 4.302 4.340 -0.005 0.000 0.276 51 L C 0.629 177.478 176.870 -0.035 0.000 1.212 51 L CA 0.713 55.528 54.840 -0.041 0.000 0.893 51 L CB -0.114 41.927 42.059 -0.030 0.000 1.138 51 L HN 0.310 nan 8.230 nan 0.000 0.491 52 N N 2.130 120.816 118.700 -0.022 0.000 2.714 52 N HA -0.235 4.502 4.740 -0.005 0.000 0.250 52 N C -0.558 174.934 175.510 -0.031 0.000 1.117 52 N CA 0.867 53.905 53.050 -0.020 0.000 0.719 52 N CB -0.459 38.018 38.487 -0.016 0.000 1.081 52 N HN 0.656 nan 8.380 nan 0.000 0.557 53 K N 0.000 120.375 120.400 -0.042 0.000 0.000 53 K HA 0.000 4.317 4.320 -0.005 0.000 0.000 53 K CA 0.000 56.250 56.287 -0.061 0.000 0.000 53 K CB 0.000 32.434 32.500 -0.111 0.000 0.000 53 K HN 0.000 nan 8.250 nan 0.000 0.000