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_A DATA FIRST_RESID 89 DATA SEQUENCE ATCNHTVXAL XASLDAEKAQ GQKKVEELEG EITTLNHKLQ DASAEVERLR DATA SEQUENCE RENQVLSVR 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 89 A HA 0.000 nan 4.320 nan 0.000 0.244 89 A C 0.000 177.293 177.584 -0.485 0.000 1.274 89 A CA 0.000 51.852 52.037 -0.308 0.000 0.836 89 A CB 0.000 18.828 19.000 -0.287 0.000 0.831 90 T N -0.231 114.157 114.554 -0.277 0.000 2.708 90 T HA -0.213 4.137 4.350 -0.000 0.000 0.266 90 T C 1.857 176.506 174.700 -0.086 0.000 1.037 90 T CA 1.889 63.891 62.100 -0.163 0.000 1.146 90 T CB -0.853 67.986 68.868 -0.048 0.000 0.865 90 T HN 0.697 nan 8.240 nan 0.000 0.435 91 C N 2.321 121.577 119.300 -0.073 0.000 2.401 91 C HA -0.154 4.306 4.460 -0.000 0.000 0.276 91 C C 2.647 177.623 174.990 -0.023 0.000 1.233 91 C CA 0.998 59.995 59.018 -0.035 0.000 1.753 91 C CB -1.508 26.212 27.740 -0.034 0.000 2.029 91 C HN 0.496 nan 8.230 nan 0.000 0.478 92 N N 0.020 118.685 118.700 -0.059 0.000 2.084 92 N HA -0.110 4.630 4.740 -0.000 0.000 0.190 92 N C 1.374 176.930 175.510 0.077 0.000 1.030 92 N CA 1.717 54.759 53.050 -0.014 0.000 0.849 92 N CB -0.982 37.478 38.487 -0.043 0.000 1.012 92 N HN 0.737 nan 8.380 nan 0.000 0.423 93 H N -0.042 119.028 119.070 -0.000 0.000 2.319 93 H HA -0.075 4.481 4.556 0.000 0.000 0.297 93 H C 1.699 177.027 175.328 -0.000 0.000 1.097 93 H CA 1.653 57.701 56.048 -0.000 0.000 1.285 93 H CB 0.023 29.785 29.762 -0.000 0.000 1.368 93 H HN 0.215 nan 8.280 nan 0.000 0.495 94 T N 0.940 115.568 114.554 0.123 0.000 2.777 94 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 94 T C 1.345 176.071 174.700 0.044 0.000 1.040 94 T CA 0.343 62.483 62.100 0.067 0.000 1.141 94 T CB -0.183 68.711 68.868 0.042 0.000 0.868 94 T HN -0.031 nan 8.240 nan 0.000 0.444 101 S N 0.017 115.719 115.700 0.003 0.000 2.345 101 S HA -0.099 4.371 4.470 -0.000 0.000 0.220 101 S C 1.888 176.489 174.600 0.002 0.000 1.031 101 S CA 1.759 59.960 58.200 0.003 0.000 0.996 101 S CB -0.358 62.844 63.200 0.004 0.000 0.882 101 S HN 0.599 nan 8.310 nan 0.000 0.445 102 L N 2.443 123.668 121.223 0.003 0.000 2.021 102 L HA -0.183 4.157 4.340 -0.000 0.000 0.215 102 L C 1.676 178.547 176.870 0.002 0.000 1.074 102 L CA 1.988 56.830 54.840 0.003 0.000 0.760 102 L CB -1.101 40.960 42.059 0.003 0.000 0.889 102 L HN 0.195 nan 8.230 nan 0.000 0.433 103 D N -0.524 119.877 120.400 0.002 0.000 2.104 103 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 103 D C 2.198 178.499 176.300 0.001 0.000 0.994 103 D CA 1.560 55.561 54.000 0.002 0.000 0.830 103 D CB -0.246 40.555 40.800 0.002 0.000 0.959 103 D HN 0.475 nan 8.370 nan 0.000 0.452 104 A N 1.329 124.149 122.820 0.001 0.000 1.883 104 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 104 A C 2.110 179.694 177.584 0.000 0.000 1.186 104 A CA 1.505 53.542 52.037 0.000 0.000 0.624 104 A CB -0.434 18.566 19.000 -0.000 0.000 0.822 104 A HN 0.043 nan 8.150 nan 0.000 0.444 105 E N 0.246 120.447 120.200 0.000 0.000 2.038 105 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 105 E C 2.037 178.637 176.600 -0.000 0.000 1.000 105 E CA 1.518 57.919 56.400 0.000 0.000 0.803 105 E CB -0.349 29.351 29.700 0.000 0.000 0.750 105 E HN 0.669 nan 8.360 nan 0.000 0.448 106 K N 0.273 120.673 120.400 0.000 0.000 2.063 106 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 106 K C 2.161 178.761 176.600 -0.000 0.000 1.048 106 K CA 1.247 57.534 56.287 0.000 0.000 0.928 106 K CB -0.159 32.341 32.500 0.000 0.000 0.713 106 K HN 0.054 nan 8.250 nan 0.000 0.442 107 A N 1.930 124.750 122.820 -0.000 0.000 1.873 107 A HA -0.255 4.065 4.320 -0.000 0.000 0.215 107 A C 2.263 179.846 177.584 -0.001 0.000 1.186 107 A CA 1.717 53.754 52.037 -0.000 0.000 0.616 107 A CB -0.651 18.348 19.000 -0.000 0.000 0.823 107 A HN 0.471 nan 8.150 nan 0.000 0.442 108 Q N -0.254 119.546 119.800 -0.001 0.000 2.096 108 Q HA -0.056 4.284 4.340 -0.000 0.000 0.204 108 Q C 1.939 177.938 176.000 -0.001 0.000 0.982 108 Q CA 2.244 58.047 55.803 -0.001 0.000 0.850 108 Q CB -0.877 27.860 28.738 -0.001 0.000 0.901 108 Q HN 0.427 nan 8.270 nan 0.000 0.422 109 G N 0.508 109.308 108.800 -0.001 0.000 2.459 109 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.217 109 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.217 109 G C 1.345 176.244 174.900 -0.002 0.000 1.183 109 G CA 0.914 46.014 45.100 -0.001 0.000 0.776 109 G HN 0.486 nan 8.290 nan 0.000 0.552 110 Q N -0.297 119.502 119.800 -0.001 0.000 2.152 110 Q HA -0.120 4.220 4.340 -0.000 0.000 0.206 110 Q C 2.510 178.509 176.000 -0.002 0.000 0.985 110 Q CA 1.500 57.302 55.803 -0.001 0.000 0.863 110 Q CB -0.109 28.629 28.738 -0.001 0.000 0.904 110 Q HN 0.524 nan 8.270 nan 0.000 0.422 111 K N 0.469 120.868 120.400 -0.002 0.000 2.103 111 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 111 K C 1.928 178.526 176.600 -0.002 0.000 1.052 111 K CA 0.811 57.097 56.287 -0.002 0.000 0.945 111 K CB 0.160 32.659 32.500 -0.001 0.000 0.722 111 K HN -0.051 nan 8.250 nan 0.000 0.443 112 K N 0.608 121.006 120.400 -0.003 0.000 2.103 112 K HA -0.044 4.276 4.320 -0.000 0.000 0.204 112 K C 1.987 178.584 176.600 -0.004 0.000 1.052 112 K CA 0.710 56.995 56.287 -0.003 0.000 0.945 112 K CB 0.117 32.615 32.500 -0.003 0.000 0.722 112 K HN 0.003 nan 8.250 nan 0.000 0.443 113 V N 1.595 121.507 119.914 -0.004 0.000 2.295 113 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 113 V C 1.976 178.066 176.094 -0.006 0.000 1.049 113 V CA 1.770 64.067 62.300 -0.005 0.000 1.024 113 V CB -0.386 31.434 31.823 -0.005 0.000 0.648 113 V HN 0.371 nan 8.190 nan 0.000 0.447 114 E N 0.114 120.312 120.200 -0.005 0.000 2.049 114 E HA -0.320 4.030 4.350 -0.000 0.000 0.198 114 E C 2.243 178.840 176.600 -0.006 0.000 1.007 114 E CA 1.862 58.259 56.400 -0.005 0.000 0.809 114 E CB -0.246 29.453 29.700 -0.003 0.000 0.749 114 E HN 0.848 nan 8.360 nan 0.000 0.450 115 E N 0.699 120.896 120.200 -0.005 0.000 2.077 115 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 115 E C 2.008 178.602 176.600 -0.009 0.000 0.989 115 E CA 0.974 57.370 56.400 -0.006 0.000 0.800 115 E CB -0.089 29.608 29.700 -0.004 0.000 0.746 115 E HN 0.099 nan 8.360 nan 0.000 0.452 116 L N 1.673 122.890 121.223 -0.010 0.000 2.056 116 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 116 L C 2.391 179.250 176.870 -0.018 0.000 1.078 116 L CA 1.644 56.476 54.840 -0.013 0.000 0.749 116 L CB -0.776 41.276 42.059 -0.011 0.000 0.901 116 L HN 0.173 nan 8.230 nan 0.000 0.433 117 E N -0.541 119.649 120.200 -0.016 0.000 2.204 117 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 117 E C 2.109 178.692 176.600 -0.028 0.000 0.990 117 E CA 1.148 57.535 56.400 -0.021 0.000 0.821 117 E CB -0.257 29.433 29.700 -0.016 0.000 0.750 117 E HN 0.552 nan 8.360 nan 0.000 0.477 118 G N 0.975 109.763 108.800 -0.022 0.000 2.453 118 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.215 118 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.215 118 G C 1.430 176.313 174.900 -0.029 0.000 1.147 118 G CA 0.067 45.154 45.100 -0.022 0.000 0.802 118 G HN 0.222 nan 8.290 nan 0.000 0.535 119 E N 0.072 120.257 120.200 -0.026 0.000 2.107 119 E HA -0.003 4.347 4.350 -0.000 0.000 0.191 119 E C 2.425 178.998 176.600 -0.044 0.000 0.982 119 E CA 0.305 56.688 56.400 -0.028 0.000 0.809 119 E CB -0.055 29.634 29.700 -0.019 0.000 0.756 119 E HN 0.421 nan 8.360 nan 0.000 0.459 120 I N 1.022 121.563 120.570 -0.048 0.000 2.142 120 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 120 I C 2.396 178.448 176.117 -0.109 0.000 1.078 120 I CA 1.261 62.523 61.300 -0.062 0.000 1.343 120 I CB -0.416 37.554 38.000 -0.051 0.000 1.046 120 I HN 0.099 nan 8.210 nan 0.000 0.405 121 T N -0.175 114.306 114.554 -0.122 0.000 2.803 121 T HA -0.187 4.163 4.350 -0.000 0.000 0.269 121 T C 1.868 176.365 174.700 -0.339 0.000 1.052 121 T CA 1.899 63.866 62.100 -0.222 0.000 1.136 121 T CB -0.321 68.462 68.868 -0.141 0.000 0.864 121 T HN 0.359 nan 8.240 nan 0.000 0.467 122 T N 1.823 116.279 114.554 -0.162 0.000 2.674 122 T HA -0.006 4.344 4.350 -0.000 0.000 0.265 122 T C 1.520 176.167 174.700 -0.089 0.000 1.039 122 T CA 0.767 62.811 62.100 -0.093 0.000 1.150 122 T CB -0.336 68.516 68.868 -0.027 0.000 0.864 122 T HN 0.086 nan 8.240 nan 0.000 0.427 123 L N 1.930 123.107 121.223 -0.077 0.000 2.700 123 L HA 0.120 4.460 4.340 -0.000 0.000 0.240 123 L C 1.670 178.502 176.870 -0.063 0.000 1.162 123 L CA 0.974 55.785 54.840 -0.049 0.000 0.874 123 L CB -0.665 41.372 42.059 -0.037 0.000 1.001 123 L HN 0.134 nan 8.230 nan 0.000 0.447 124 N N -1.995 116.623 118.700 -0.137 0.000 2.368 124 N HA 0.030 4.770 4.740 -0.000 0.000 0.178 124 N C 1.515 177.011 175.510 -0.023 0.000 1.076 124 N CA 0.524 53.503 53.050 -0.118 0.000 0.889 124 N CB 0.170 38.544 38.487 -0.190 0.000 1.040 124 N HN 0.495 nan 8.380 nan 0.000 0.463 125 H N -0.465 118.605 119.070 0.000 0.000 2.520 125 H HA 0.222 4.778 4.556 -0.000 0.000 0.279 125 H C 1.495 176.823 175.328 -0.000 0.000 0.990 125 H CA 0.388 56.436 56.048 0.000 0.000 1.288 125 H CB 0.811 30.573 29.762 0.000 0.000 1.446 125 H HN 0.005 nan 8.280 nan 0.000 0.538 126 K N 0.655 121.116 120.400 0.101 0.000 2.025 126 K HA -0.110 4.209 4.320 -0.000 0.000 0.207 126 K C 1.942 178.566 176.600 0.041 0.000 1.049 126 K CA 0.861 57.181 56.287 0.055 0.000 0.933 126 K CB -0.052 32.466 32.500 0.030 0.000 0.714 126 K HN 0.078 nan 8.250 nan 0.000 0.438 127 L N 1.727 122.970 121.223 0.032 0.000 2.141 127 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 127 L C 2.425 179.316 176.870 0.035 0.000 1.094 127 L CA 1.635 56.490 54.840 0.024 0.000 0.763 127 L CB -0.427 41.639 42.059 0.012 0.000 0.908 127 L HN 0.161 nan 8.230 nan 0.000 0.437 128 Q N -0.791 119.044 119.800 0.059 0.000 2.084 128 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 128 Q C 1.547 177.572 176.000 0.041 0.000 0.978 128 Q CA 2.223 58.064 55.803 0.063 0.000 0.844 128 Q CB 0.002 28.810 28.738 0.116 0.000 0.898 128 Q HN 0.554 nan 8.270 nan 0.000 0.426 129 D N -0.198 120.226 120.400 0.040 0.000 2.144 129 D HA -0.000 4.640 4.640 -0.000 0.000 0.207 129 D C 1.782 178.092 176.300 0.017 0.000 0.970 129 D CA 1.309 55.323 54.000 0.023 0.000 0.853 129 D CB -0.566 40.248 40.800 0.022 0.000 1.007 129 D HN 0.369 nan 8.370 nan 0.000 0.469 130 A N 0.612 123.443 122.820 0.019 0.000 1.948 130 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 130 A C 2.181 179.772 177.584 0.012 0.000 1.177 130 A CA 2.050 54.095 52.037 0.013 0.000 0.636 130 A CB -0.712 18.296 19.000 0.013 0.000 0.815 130 A HN 0.221 nan 8.150 nan 0.000 0.449 131 S N -1.602 114.106 115.700 0.014 0.000 2.607 131 S HA 0.315 4.785 4.470 -0.000 0.000 0.224 131 S C 1.435 176.041 174.600 0.010 0.000 0.969 131 S CA 1.030 59.238 58.200 0.012 0.000 0.927 131 S CB -0.303 62.905 63.200 0.014 0.000 0.772 131 S HN 0.770 nan 8.310 nan 0.000 0.533 132 A N 0.433 123.259 122.820 0.010 0.000 2.026 132 A HA 0.346 4.666 4.320 -0.000 0.000 0.201 132 A C 1.687 179.274 177.584 0.005 0.000 1.318 132 A CA 0.706 52.747 52.037 0.007 0.000 0.857 132 A CB -0.577 18.427 19.000 0.006 0.000 0.939 132 A HN 0.495 nan 8.150 nan 0.000 0.476 133 E N 0.592 120.795 120.200 0.006 0.000 2.187 133 E HA -0.166 4.184 4.350 -0.000 0.000 0.199 133 E C 1.652 178.255 176.600 0.004 0.000 1.004 133 E CA 1.920 58.322 56.400 0.004 0.000 0.813 133 E CB -0.366 29.337 29.700 0.005 0.000 0.736 133 E HN 0.283 nan 8.360 nan 0.000 0.468 134 V N 0.255 120.171 119.914 0.005 0.000 2.270 134 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 134 V C 1.951 178.047 176.094 0.003 0.000 1.043 134 V CA 2.061 64.364 62.300 0.004 0.000 1.014 134 V CB -0.517 31.308 31.823 0.005 0.000 0.645 134 V HN 0.180 nan 8.190 nan 0.000 0.447 135 E N -0.120 120.082 120.200 0.004 0.000 2.478 135 E HA -0.123 4.227 4.350 -0.000 0.000 0.198 135 E C 2.145 178.746 176.600 0.002 0.000 1.046 135 E CA 0.474 56.875 56.400 0.003 0.000 0.870 135 E CB -0.118 29.584 29.700 0.003 0.000 0.818 135 E HN 0.731 nan 8.360 nan 0.000 0.527 136 R N -1.001 119.500 120.500 0.002 0.000 2.103 136 R HA 0.103 4.443 4.340 -0.000 0.000 0.212 136 R C 1.673 177.974 176.300 0.001 0.000 1.107 136 R CA 0.068 56.169 56.100 0.001 0.000 1.025 136 R CB -0.641 29.659 30.300 0.001 0.000 0.929 136 R HN -0.020 nan 8.270 nan 0.000 0.456 137 L N 1.803 123.027 121.223 0.002 0.000 2.189 137 L HA -0.071 4.269 4.340 -0.000 0.000 0.214 137 L C 2.743 179.614 176.870 0.002 0.000 1.097 137 L CA 1.727 56.568 54.840 0.002 0.000 0.764 137 L CB -0.566 41.494 42.059 0.002 0.000 0.900 137 L HN 0.249 nan 8.230 nan 0.000 0.436 138 R N -0.799 119.702 120.500 0.002 0.000 2.115 138 R HA -0.126 4.214 4.340 -0.000 0.000 0.226 138 R C 2.579 178.880 176.300 0.001 0.000 1.100 138 R CA 1.330 57.431 56.100 0.002 0.000 0.980 138 R CB -0.000 30.301 30.300 0.002 0.000 0.875 138 R HN 0.324 nan 8.270 nan 0.000 0.445 139 R N 0.861 121.362 120.500 0.001 0.000 2.066 139 R HA -0.035 4.305 4.340 -0.000 0.000 0.224 139 R C 1.878 178.178 176.300 0.001 0.000 1.122 139 R CA 1.451 57.552 56.100 0.001 0.000 0.974 139 R CB -1.297 29.003 30.300 0.001 0.000 0.871 139 R HN 0.538 nan 8.270 nan 0.000 0.435 140 E N 0.716 120.917 120.200 0.001 0.000 2.130 140 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 140 E C 2.050 178.650 176.600 0.001 0.000 0.998 140 E CA 1.535 57.935 56.400 0.001 0.000 0.806 140 E CB -0.231 29.469 29.700 0.001 0.000 0.738 140 E HN 0.691 nan 8.360 nan 0.000 0.459 141 N N -0.205 118.495 118.700 0.001 0.000 2.084 141 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 141 N C 1.890 177.400 175.510 0.001 0.000 1.030 141 N CA 1.410 54.461 53.050 0.001 0.000 0.849 141 N CB 0.020 38.508 38.487 0.001 0.000 1.012 141 N HN 0.252 nan 8.380 nan 0.000 0.423 142 Q N 0.034 119.834 119.800 0.001 0.000 2.119 142 Q HA -0.036 4.304 4.340 -0.000 0.000 0.201 142 Q C 2.161 178.162 176.000 0.000 0.000 0.972 142 Q CA 1.018 56.822 55.803 0.001 0.000 0.847 142 Q CB 0.188 28.926 28.738 0.001 0.000 0.903 142 Q HN 0.196 nan 8.270 nan 0.000 0.433 143 V N 0.309 120.223 119.914 0.000 0.000 2.515 143 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 143 V C 1.981 178.076 176.094 0.000 0.000 1.058 143 V CA 1.232 63.532 62.300 0.000 0.000 1.064 143 V CB -0.336 31.487 31.823 0.000 0.000 0.675 143 V HN 0.313 nan 8.190 nan 0.000 0.461 144 L N -0.298 120.925 121.223 0.000 0.000 2.217 144 L HA -0.084 4.256 4.340 -0.000 0.000 0.211 144 L C 2.540 179.410 176.870 0.000 0.000 1.107 144 L CA 1.278 56.118 54.840 0.000 0.000 0.783 144 L CB -0.204 41.855 42.059 0.000 0.000 0.919 144 L HN 0.278 nan 8.230 nan 0.000 0.442 145 S N -0.844 114.856 115.700 0.000 0.000 2.368 145 S HA -0.089 4.381 4.470 -0.000 0.000 0.224 145 S C 1.216 175.817 174.600 0.000 0.000 1.029 145 S CA 1.151 59.351 58.200 0.000 0.000 0.988 145 S CB -0.242 62.959 63.200 0.001 0.000 0.838 145 S HN 0.340 nan 8.310 nan 0.000 0.462 146 V N 0.141 120.055 119.914 0.000 0.000 2.836 146 V HA 0.671 4.791 4.120 -0.000 0.000 0.368 146 V C 0.533 176.627 176.094 0.000 0.000 1.452 146 V CA -0.243 62.057 62.300 0.000 0.000 1.586 146 V CB -2.114 29.709 31.823 0.000 0.000 1.436 146 V HN 0.504 nan 8.190 nan 0.000 0.541 147 R N 0.000 120.500 120.500 0.000 0.000 0.000 147 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 147 R CA 0.000 56.100 56.100 0.000 0.000 0.000 147 R CB 0.000 30.300 30.300 0.000 0.000 0.000 147 R HN 0.000 nan 8.270 nan 0.000 0.000