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 2x7a_1_E DATA FIRST_RESID 88 DATA SEQUENCE AATCNHTVXA LXASLDAEKA QGQKKVEELE GEITTLNHKL QDASAEVERL DATA SEQUENCE RRENQVLSV 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 88 A HA 0.000 nan 4.320 nan 0.000 0.244 88 A C 0.000 177.529 177.584 -0.092 0.000 1.274 88 A CA 0.000 52.010 52.037 -0.046 0.000 0.836 88 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 89 A N -0.101 122.650 122.820 -0.114 0.000 1.902 89 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 89 A C 2.074 179.456 177.584 -0.337 0.000 1.181 89 A CA 2.720 54.590 52.037 -0.278 0.000 0.623 89 A CB -0.862 18.025 19.000 -0.188 0.000 0.818 89 A HN 0.589 nan 8.150 nan 0.000 0.443 90 T N -1.279 113.237 114.554 -0.063 0.000 2.833 90 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 90 T C 1.870 176.587 174.700 0.027 0.000 1.054 90 T CA 1.492 63.633 62.100 0.070 0.000 1.135 90 T CB -0.625 68.284 68.868 0.068 0.000 0.869 90 T HN 0.647 nan 8.240 nan 0.000 0.466 91 C N 1.549 120.831 119.300 -0.030 0.000 2.533 91 C HA 0.123 4.583 4.460 -0.000 0.000 0.272 91 C C 2.455 177.425 174.990 -0.034 0.000 1.371 91 C CA -0.005 59.002 59.018 -0.017 0.000 1.758 91 C CB -1.316 26.413 27.740 -0.019 0.000 1.972 91 C HN 0.426 nan 8.230 nan 0.000 0.522 92 N N 0.787 119.428 118.700 -0.099 0.000 2.135 92 N HA -0.080 4.660 4.740 -0.000 0.000 0.186 92 N C 1.331 176.815 175.510 -0.043 0.000 1.027 92 N CA 1.593 54.580 53.050 -0.104 0.000 0.849 92 N CB -0.843 37.534 38.487 -0.183 0.000 1.002 92 N HN 0.710 nan 8.380 nan 0.000 0.425 93 H N 0.044 119.114 119.070 -0.000 0.000 2.321 93 H HA -0.101 4.455 4.556 -0.000 0.000 0.295 93 H C 1.831 177.159 175.328 -0.000 0.000 1.102 93 H CA 1.954 58.002 56.048 -0.000 0.000 1.266 93 H CB -0.114 29.648 29.762 -0.000 0.000 1.363 93 H HN 0.193 nan 8.280 nan 0.000 0.492 94 T N 0.969 115.594 114.554 0.119 0.000 2.746 94 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 94 T C 1.351 176.077 174.700 0.043 0.000 1.039 94 T CA 0.606 62.745 62.100 0.066 0.000 1.142 94 T CB -0.267 68.627 68.868 0.044 0.000 0.866 94 T HN -0.014 nan 8.240 nan 0.000 0.444 101 S N 0.071 115.774 115.700 0.006 0.000 2.372 101 S HA -0.203 4.267 4.470 -0.000 0.000 0.227 101 S C 1.879 176.481 174.600 0.004 0.000 1.044 101 S CA 2.056 60.259 58.200 0.005 0.000 1.050 101 S CB -0.378 62.825 63.200 0.005 0.000 0.901 101 S HN 0.571 nan 8.310 nan 0.000 0.447 102 L N 2.094 123.319 121.223 0.004 0.000 2.046 102 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 102 L C 1.752 178.624 176.870 0.003 0.000 1.077 102 L CA 1.867 56.709 54.840 0.004 0.000 0.747 102 L CB -1.108 40.953 42.059 0.004 0.000 0.896 102 L HN 0.163 nan 8.230 nan 0.000 0.432 103 D N -0.434 119.968 120.400 0.004 0.000 2.149 103 D HA -0.170 4.470 4.640 -0.000 0.000 0.198 103 D C 2.106 178.407 176.300 0.002 0.000 0.990 103 D CA 1.514 55.516 54.000 0.003 0.000 0.839 103 D CB 0.040 40.842 40.800 0.004 0.000 0.948 103 D HN 0.469 nan 8.370 nan 0.000 0.460 104 A N 0.482 123.304 122.820 0.002 0.000 1.930 104 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 104 A C 2.111 179.695 177.584 0.001 0.000 1.176 104 A CA 1.344 53.383 52.037 0.002 0.000 0.632 104 A CB -0.272 18.729 19.000 0.002 0.000 0.819 104 A HN 0.056 nan 8.150 nan 0.000 0.445 105 E N 0.542 120.743 120.200 0.001 0.000 2.051 105 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 105 E C 1.888 178.488 176.600 0.001 0.000 0.991 105 E CA 1.736 58.137 56.400 0.001 0.000 0.799 105 E CB -0.252 29.449 29.700 0.001 0.000 0.748 105 E HN 0.564 nan 8.360 nan 0.000 0.449 106 K N -0.289 120.112 120.400 0.001 0.000 2.063 106 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 106 K C 2.075 178.675 176.600 0.001 0.000 1.048 106 K CA 1.364 57.652 56.287 0.001 0.000 0.928 106 K CB -0.258 32.243 32.500 0.001 0.000 0.713 106 K HN 0.202 nan 8.250 nan 0.000 0.442 107 A N 1.527 124.347 122.820 0.001 0.000 1.898 107 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 107 A C 2.158 179.742 177.584 0.000 0.000 1.181 107 A CA 1.750 53.787 52.037 0.001 0.000 0.620 107 A CB -0.633 18.367 19.000 0.001 0.000 0.819 107 A HN 0.513 nan 8.150 nan 0.000 0.442 108 Q N -0.504 119.296 119.800 0.000 0.000 2.124 108 Q HA -0.013 4.327 4.340 -0.000 0.000 0.202 108 Q C 1.924 177.924 176.000 -0.000 0.000 0.977 108 Q CA 1.887 57.690 55.803 -0.000 0.000 0.850 108 Q CB -0.851 27.887 28.738 -0.000 0.000 0.901 108 Q HN 0.391 nan 8.270 nan 0.000 0.429 109 G N 0.695 109.495 108.800 -0.000 0.000 2.421 109 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.216 109 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.216 109 G C 1.464 176.363 174.900 -0.001 0.000 1.171 109 G CA 0.851 45.951 45.100 -0.001 0.000 0.775 109 G HN 0.372 nan 8.290 nan 0.000 0.543 110 Q N 0.761 120.561 119.800 -0.001 0.000 2.061 110 Q HA -0.077 4.263 4.340 -0.000 0.000 0.204 110 Q C 2.391 178.390 176.000 -0.001 0.000 0.984 110 Q CA 1.997 57.800 55.803 -0.001 0.000 0.846 110 Q CB -0.457 28.281 28.738 -0.000 0.000 0.902 110 Q HN 0.550 nan 8.270 nan 0.000 0.421 111 K N -0.263 120.137 120.400 -0.001 0.000 2.063 111 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 111 K C 2.047 178.646 176.600 -0.001 0.000 1.048 111 K CA 1.738 58.024 56.287 -0.001 0.000 0.928 111 K CB -0.131 32.369 32.500 -0.000 0.000 0.713 111 K HN 0.055 nan 8.250 nan 0.000 0.442 112 K N 0.396 120.795 120.400 -0.001 0.000 2.057 112 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 112 K C 1.817 178.415 176.600 -0.003 0.000 1.050 112 K CA 1.239 57.525 56.287 -0.002 0.000 0.935 112 K CB -0.180 32.319 32.500 -0.002 0.000 0.715 112 K HN -0.011 nan 8.250 nan 0.000 0.439 113 V N 1.629 121.541 119.914 -0.003 0.000 2.332 113 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 113 V C 2.000 178.091 176.094 -0.005 0.000 1.055 113 V CA 2.200 64.497 62.300 -0.004 0.000 1.038 113 V CB -0.472 31.348 31.823 -0.004 0.000 0.651 113 V HN 0.425 nan 8.190 nan 0.000 0.450 114 E N -0.300 119.898 120.200 -0.004 0.000 2.110 114 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 114 E C 2.224 178.821 176.600 -0.004 0.000 0.988 114 E CA 1.407 57.805 56.400 -0.004 0.000 0.804 114 E CB -0.150 29.549 29.700 -0.002 0.000 0.745 114 E HN 0.696 nan 8.360 nan 0.000 0.458 115 E N 0.411 120.610 120.200 -0.003 0.000 2.058 115 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 115 E C 1.988 178.585 176.600 -0.005 0.000 0.997 115 E CA 0.781 57.179 56.400 -0.003 0.000 0.801 115 E CB 0.005 29.704 29.700 -0.002 0.000 0.746 115 E HN 0.093 nan 8.360 nan 0.000 0.450 116 L N 1.282 122.502 121.223 -0.006 0.000 2.093 116 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 116 L C 2.028 178.890 176.870 -0.013 0.000 1.085 116 L CA 1.626 56.461 54.840 -0.009 0.000 0.755 116 L CB -0.638 41.416 42.059 -0.008 0.000 0.904 116 L HN 0.099 nan 8.230 nan 0.000 0.435 117 E N -0.982 119.210 120.200 -0.013 0.000 2.150 117 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 117 E C 2.165 178.752 176.600 -0.023 0.000 0.985 117 E CA 0.858 57.246 56.400 -0.019 0.000 0.814 117 E CB -0.311 29.380 29.700 -0.015 0.000 0.752 117 E HN 0.564 nan 8.360 nan 0.000 0.466 118 G N 1.422 110.213 108.800 -0.014 0.000 2.446 118 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 118 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 118 G C 1.305 176.195 174.900 -0.015 0.000 1.168 118 G CA 0.792 45.885 45.100 -0.011 0.000 0.771 118 G HN 0.219 nan 8.290 nan 0.000 0.551 119 E N 0.153 120.346 120.200 -0.013 0.000 2.023 119 E HA -0.109 4.241 4.350 -0.000 0.000 0.196 119 E C 2.585 179.169 176.600 -0.026 0.000 1.003 119 E CA 0.883 57.275 56.400 -0.013 0.000 0.809 119 E CB -0.239 29.455 29.700 -0.010 0.000 0.755 119 E HN 0.469 nan 8.360 nan 0.000 0.449 120 I N 1.062 121.613 120.570 -0.033 0.000 2.145 120 I HA -0.325 3.845 4.170 -0.000 0.000 0.244 120 I C 2.594 178.661 176.117 -0.082 0.000 1.075 120 I CA 1.328 62.601 61.300 -0.047 0.000 1.332 120 I CB -0.551 37.424 38.000 -0.042 0.000 1.033 120 I HN 0.144 nan 8.210 nan 0.000 0.410 121 T N -0.079 114.416 114.554 -0.098 0.000 2.746 121 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 121 T C 1.896 176.458 174.700 -0.229 0.000 1.039 121 T CA 2.044 64.031 62.100 -0.190 0.000 1.142 121 T CB -0.222 68.560 68.868 -0.144 0.000 0.866 121 T HN 0.396 nan 8.240 nan 0.000 0.444 122 T N 2.163 116.670 114.554 -0.079 0.000 2.708 122 T HA 0.036 4.386 4.350 -0.000 0.000 0.266 122 T C 1.954 176.653 174.700 -0.000 0.000 1.037 122 T CA 0.902 63.002 62.100 0.001 0.000 1.146 122 T CB -0.406 68.476 68.868 0.024 0.000 0.865 122 T HN 0.244 nan 8.240 nan 0.000 0.435 123 L N 1.124 122.333 121.223 -0.023 0.000 2.046 123 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 123 L C 2.609 179.468 176.870 -0.018 0.000 1.077 123 L CA 0.982 55.815 54.840 -0.012 0.000 0.747 123 L CB -0.563 41.486 42.059 -0.017 0.000 0.896 123 L HN 0.200 nan 8.230 nan 0.000 0.432 124 N N -0.607 118.052 118.700 -0.068 0.000 2.166 124 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 124 N C 1.726 177.226 175.510 -0.018 0.000 1.019 124 N CA 1.288 54.293 53.050 -0.074 0.000 0.856 124 N CB -0.293 38.111 38.487 -0.139 0.000 0.993 124 N HN 0.523 nan 8.380 nan 0.000 0.426 125 H N 1.019 120.089 119.070 0.000 0.000 2.276 125 H HA -0.018 4.538 4.556 -0.000 0.000 0.301 125 H C 1.828 177.156 175.328 0.000 0.000 1.073 125 H CA 1.265 57.313 56.048 0.000 0.000 1.311 125 H CB 0.148 29.910 29.762 0.000 0.000 1.379 125 H HN 0.274 nan 8.280 nan 0.000 0.494 126 K N 1.145 121.620 120.400 0.126 0.000 2.515 126 K HA -0.082 4.238 4.320 -0.000 0.000 0.196 126 K C 1.794 178.421 176.600 0.045 0.000 1.038 126 K CA 0.851 57.179 56.287 0.068 0.000 0.967 126 K CB 0.185 32.713 32.500 0.048 0.000 0.780 126 K HN 0.363 nan 8.250 nan 0.000 0.483 127 L N 1.319 122.568 121.223 0.043 0.000 2.298 127 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 127 L C 2.798 179.687 176.870 0.032 0.000 1.084 127 L CA 0.936 55.793 54.840 0.027 0.000 0.816 127 L CB -0.102 41.967 42.059 0.016 0.000 0.967 127 L HN 0.375 nan 8.230 nan 0.000 0.460 128 Q N -0.206 119.624 119.800 0.050 0.000 2.119 128 Q HA -0.230 4.110 4.340 -0.000 0.000 0.201 128 Q C 1.358 177.379 176.000 0.035 0.000 0.972 128 Q CA 1.918 57.750 55.803 0.048 0.000 0.847 128 Q CB 0.014 28.798 28.738 0.076 0.000 0.903 128 Q HN 0.402 nan 8.270 nan 0.000 0.433 129 D N 0.884 121.306 120.400 0.036 0.000 2.078 129 D HA -0.133 4.507 4.640 -0.000 0.000 0.193 129 D C 1.936 178.246 176.300 0.016 0.000 0.990 129 D CA 1.718 55.730 54.000 0.021 0.000 0.827 129 D CB -0.475 40.337 40.800 0.019 0.000 0.975 129 D HN 0.442 nan 8.370 nan 0.000 0.451 130 A N 0.601 123.432 122.820 0.017 0.000 1.986 130 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 130 A C 2.448 180.039 177.584 0.010 0.000 1.171 130 A CA 1.941 53.985 52.037 0.012 0.000 0.640 130 A CB -0.523 18.484 19.000 0.012 0.000 0.811 130 A HN 0.152 nan 8.150 nan 0.000 0.451 131 S N -0.658 115.049 115.700 0.012 0.000 2.371 131 S HA 0.062 4.532 4.470 -0.000 0.000 0.224 131 S C 2.253 176.858 174.600 0.009 0.000 1.029 131 S CA 0.975 59.181 58.200 0.010 0.000 0.978 131 S CB -0.327 62.880 63.200 0.012 0.000 0.833 131 S HN 0.796 nan 8.310 nan 0.000 0.466 132 A N 1.098 123.924 122.820 0.010 0.000 2.014 132 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 132 A C 1.919 179.506 177.584 0.005 0.000 1.163 132 A CA 1.580 53.622 52.037 0.007 0.000 0.652 132 A CB -0.422 18.583 19.000 0.007 0.000 0.808 132 A HN 0.602 nan 8.150 nan 0.000 0.449 133 E N -0.211 119.992 120.200 0.006 0.000 2.107 133 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 133 E C 1.624 178.227 176.600 0.004 0.000 0.982 133 E CA 1.232 57.635 56.400 0.004 0.000 0.809 133 E CB -0.139 29.564 29.700 0.004 0.000 0.756 133 E HN 0.230 nan 8.360 nan 0.000 0.459 134 V N 1.134 121.050 119.914 0.005 0.000 2.490 134 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 134 V C 2.290 178.386 176.094 0.003 0.000 1.061 134 V CA 2.019 64.321 62.300 0.004 0.000 1.064 134 V CB -0.499 31.326 31.823 0.004 0.000 0.670 134 V HN 0.284 nan 8.190 nan 0.000 0.461 135 E N 0.238 120.441 120.200 0.004 0.000 2.152 135 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 135 E C 2.287 178.889 176.600 0.003 0.000 0.983 135 E CA 1.008 57.410 56.400 0.003 0.000 0.818 135 E CB -0.163 29.539 29.700 0.004 0.000 0.758 135 E HN 0.437 nan 8.360 nan 0.000 0.467 136 R N -0.784 119.718 120.500 0.002 0.000 2.075 136 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 136 R C 1.848 178.149 176.300 0.002 0.000 1.126 136 R CA 0.947 57.048 56.100 0.002 0.000 0.963 136 R CB -0.220 30.081 30.300 0.002 0.000 0.858 136 R HN 0.156 nan 8.270 nan 0.000 0.435 137 L N 0.488 121.712 121.223 0.002 0.000 2.201 137 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 137 L C 2.272 179.143 176.870 0.002 0.000 1.105 137 L CA 1.575 56.416 54.840 0.002 0.000 0.775 137 L CB -0.622 41.438 42.059 0.002 0.000 0.913 137 L HN 0.149 nan 8.230 nan 0.000 0.440 138 R N -0.739 119.762 120.500 0.002 0.000 2.075 138 R HA -0.040 4.300 4.340 -0.000 0.000 0.226 138 R C 2.386 178.687 176.300 0.001 0.000 1.114 138 R CA 0.643 56.744 56.100 0.002 0.000 0.972 138 R CB 0.035 30.336 30.300 0.002 0.000 0.869 138 R HN 0.199 nan 8.270 nan 0.000 0.437 139 R N 0.447 120.948 120.500 0.001 0.000 2.073 139 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 139 R C 2.312 178.613 176.300 0.001 0.000 1.134 139 R CA 2.016 58.117 56.100 0.001 0.000 0.952 139 R CB -0.311 29.990 30.300 0.001 0.000 0.850 139 R HN 0.396 nan 8.270 nan 0.000 0.433 140 E N 0.949 121.150 120.200 0.001 0.000 2.051 140 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 140 E C 1.934 178.534 176.600 0.001 0.000 0.991 140 E CA 1.289 57.690 56.400 0.001 0.000 0.799 140 E CB -0.187 29.514 29.700 0.001 0.000 0.748 140 E HN 0.250 nan 8.360 nan 0.000 0.449 141 N N -0.104 118.597 118.700 0.001 0.000 2.060 141 N HA -0.266 4.474 4.740 -0.000 0.000 0.195 141 N C 1.941 177.451 175.510 0.001 0.000 1.028 141 N CA 1.708 54.759 53.050 0.001 0.000 0.861 141 N CB -0.095 38.393 38.487 0.001 0.000 1.029 141 N HN 0.169 nan 8.380 nan 0.000 0.428 142 Q N 0.727 120.527 119.800 0.001 0.000 2.084 142 Q HA -0.019 4.321 4.340 -0.000 0.000 0.202 142 Q C 2.196 178.197 176.000 0.001 0.000 0.978 142 Q CA 0.915 56.718 55.803 0.001 0.000 0.844 142 Q CB -0.566 28.172 28.738 0.001 0.000 0.898 142 Q HN 0.234 nan 8.270 nan 0.000 0.426 143 V N 0.061 119.975 119.914 0.001 0.000 2.392 143 V HA -0.224 3.896 4.120 -0.000 0.000 0.249 143 V C 1.808 177.902 176.094 0.000 0.000 1.059 143 V CA 1.279 63.579 62.300 0.000 0.000 1.051 143 V CB -0.386 31.437 31.823 0.000 0.000 0.658 143 V HN 0.259 nan 8.190 nan 0.000 0.455 144 L N 0.327 121.550 121.223 0.000 0.000 2.558 144 L HA 0.097 4.437 4.340 -0.000 0.000 0.225 144 L C 2.137 179.007 176.870 0.000 0.000 1.128 144 L CA 1.615 56.456 54.840 0.000 0.000 0.868 144 L CB -0.194 41.865 42.059 0.000 0.000 1.006 144 L HN 0.511 nan 8.230 nan 0.000 0.454 145 S N -3.153 112.547 115.700 0.000 0.000 2.539 145 S HA 0.235 4.705 4.470 -0.000 0.000 0.221 145 S C 0.617 175.217 174.600 0.000 0.000 0.987 145 S CA -0.322 57.878 58.200 0.000 0.000 0.929 145 S CB 0.158 63.358 63.200 0.001 0.000 0.832 145 S HN -0.053 nan 8.310 nan 0.000 0.492 146 V N 0.000 119.914 119.914 0.000 0.000 0.000 146 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 146 V CA 0.000 62.300 62.300 0.000 0.000 0.000 146 V CB 0.000 31.823 31.823 0.000 0.000 0.000 146 V HN 0.000 nan 8.190 nan 0.000 0.000