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 1iqe_1_L DATA FIRST_RESID 87 DATA SEQUENCE KLcSLDNGDc DQFcHEEQNS VVcScARGYT LADNGKAcIP TGPYPCGKQT DATA SEQUENCE L 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 87 K HA 0.000 nan 4.320 nan 0.000 0.191 87 K C 0.000 176.607 176.600 0.012 0.000 0.988 87 K CA 0.000 56.295 56.287 0.014 0.000 0.838 87 K CB 0.000 32.507 32.500 0.011 0.000 1.064 88 L N 3.140 124.370 121.223 0.013 0.000 1.919 88 L HA -0.060 4.280 4.340 -0.000 0.000 0.676 88 L C -0.136 176.743 176.870 0.014 0.000 1.321 88 L CA -0.114 54.732 54.840 0.010 0.000 1.356 88 L CB -1.361 40.702 42.059 0.008 0.000 2.217 88 L HN 0.842 nan 8.230 nan 0.000 0.930 89 c N -0.119 118.492 118.600 0.019 0.000 2.466 89 c HA 0.036 4.606 4.570 -0.000 0.000 0.283 89 c C 2.084 176.186 174.090 0.020 0.000 1.472 89 c CA 1.082 57.428 56.329 0.028 0.000 1.765 89 c CB -1.227 41.306 42.510 0.037 0.000 1.724 89 c HN 0.895 nan 8.230 nan 0.000 0.560 90 S N -1.083 114.624 115.700 0.012 0.000 2.554 90 S HA 0.129 4.599 4.470 -0.000 0.000 0.226 90 S C 1.418 176.022 174.600 0.007 0.000 0.980 90 S CA -0.028 58.177 58.200 0.008 0.000 0.939 90 S CB -0.254 62.948 63.200 0.003 0.000 0.832 90 S HN 0.464 nan 8.310 nan 0.000 0.486 91 L N 1.552 122.779 121.223 0.008 0.000 2.127 91 L HA 0.284 4.624 4.340 -0.000 0.000 0.203 91 L C 0.115 176.988 176.870 0.005 0.000 1.080 91 L CA 2.014 56.858 54.840 0.006 0.000 0.768 91 L CB -0.265 41.797 42.059 0.006 0.000 0.924 91 L HN 0.416 nan 8.230 nan 0.000 0.444 92 D N -1.252 119.152 120.400 0.007 0.000 3.964 92 D HA 0.032 4.672 4.640 -0.000 0.000 0.269 92 D C 0.122 176.426 176.300 0.007 0.000 1.500 92 D CA 0.030 54.033 54.000 0.005 0.000 0.770 92 D CB -0.570 40.232 40.800 0.002 0.000 1.356 92 D HN 0.241 nan 8.370 nan 0.000 0.755 93 N N 0.688 119.396 118.700 0.013 0.000 2.850 93 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 93 N C 0.829 176.353 175.510 0.024 0.000 1.060 93 N CA 2.192 55.255 53.050 0.021 0.000 0.825 93 N CB -1.124 37.372 38.487 0.014 0.000 1.132 93 N HN 0.619 nan 8.380 nan 0.000 0.564 94 G N 0.309 109.121 108.800 0.020 0.000 2.176 94 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.252 94 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.252 94 G C 0.307 175.214 174.900 0.012 0.000 1.024 94 G CA 1.001 46.114 45.100 0.020 0.000 0.755 94 G HN 1.017 nan 8.290 nan 0.000 0.507 95 D N -2.545 117.859 120.400 0.006 0.000 3.039 95 D HA -0.228 4.412 4.640 -0.000 0.000 0.222 95 D C 1.218 177.513 176.300 -0.008 0.000 1.179 95 D CA 1.515 55.514 54.000 -0.001 0.000 0.880 95 D CB -1.531 39.269 40.800 0.000 0.000 1.115 95 D HN 0.825 nan 8.370 nan 0.000 0.416 96 c N -1.218 117.378 118.600 -0.008 0.000 2.769 96 c HA 0.287 4.857 4.570 -0.000 0.000 0.296 96 c C 1.984 176.045 174.090 -0.049 0.000 1.538 96 c CA -0.244 56.071 56.329 -0.024 0.000 2.178 96 c CB 0.259 42.761 42.510 -0.013 0.000 2.077 96 c HN 0.362 nan 8.230 nan 0.000 0.648 97 D N -2.104 118.242 120.400 -0.090 0.000 2.514 97 D HA 0.140 4.780 4.640 -0.000 0.000 0.249 97 D C 1.134 177.321 176.300 -0.189 0.000 1.036 97 D CA 0.754 54.678 54.000 -0.126 0.000 0.911 97 D CB 0.342 41.054 40.800 -0.147 0.000 1.145 97 D HN 0.632 nan 8.370 nan 0.000 0.495 98 Q N -1.133 118.517 119.800 -0.251 0.000 3.042 98 Q HA 0.300 4.640 4.340 -0.000 0.000 0.293 98 Q C -0.531 175.364 176.000 -0.175 0.000 1.017 98 Q CA -0.826 54.760 55.803 -0.362 0.000 0.647 98 Q CB 0.396 28.654 28.738 -0.799 0.000 3.832 98 Q HN -0.090 nan 8.270 nan 0.000 0.295 99 F N 1.150 121.070 119.950 -0.050 0.000 2.647 99 F HA 0.034 4.561 4.527 0.000 0.000 0.363 99 F C 0.423 176.240 175.800 0.027 0.000 1.130 99 F CA -0.739 57.262 58.000 0.001 0.000 1.351 99 F CB -0.029 38.952 39.000 -0.032 0.000 1.026 99 F HN 0.264 nan 8.300 nan 0.000 0.607 100 c N 3.067 121.864 118.600 0.329 0.000 2.609 100 c HA 0.733 5.303 4.570 -0.000 0.000 0.313 100 c C -0.760 173.585 174.090 0.426 0.000 1.175 100 c CA -0.328 56.151 56.329 0.251 0.000 1.434 100 c CB 0.437 43.028 42.510 0.135 0.000 2.005 100 c HN 0.830 nan 8.230 nan 0.000 0.471 101 H N 1.377 120.476 119.070 0.049 0.000 2.907 101 H HA 0.572 5.128 4.556 -0.000 0.000 0.361 101 H C -0.983 174.358 175.328 0.021 0.000 1.194 101 H CA -0.545 55.521 56.048 0.030 0.000 1.152 101 H CB 1.392 31.171 29.762 0.028 0.000 1.867 101 H HN 0.659 nan 8.280 nan 0.000 0.561 102 E N 0.853 121.109 120.200 0.093 0.000 2.145 102 E HA 0.117 4.466 4.350 -0.000 0.000 0.262 102 E C -0.646 175.986 176.600 0.054 0.000 0.883 102 E CA -0.376 56.055 56.400 0.051 0.000 0.748 102 E CB 1.412 31.117 29.700 0.009 0.000 1.140 102 E HN 0.457 nan 8.360 nan 0.000 0.417 103 E N 5.323 125.557 120.200 0.058 0.000 2.110 103 E HA -0.051 4.299 4.350 -0.000 0.000 0.300 103 E C 0.127 176.744 176.600 0.028 0.000 1.278 103 E CA 0.083 56.511 56.400 0.047 0.000 1.365 103 E CB -0.132 29.595 29.700 0.045 0.000 1.283 103 E HN 0.546 nan 8.360 nan 0.000 0.490 104 Q N 0.985 120.798 119.800 0.021 0.000 2.210 104 Q HA -0.403 3.937 4.340 -0.000 0.000 0.400 104 Q C 1.273 177.280 176.000 0.013 0.000 0.660 104 Q CA 2.439 58.249 55.803 0.012 0.000 0.981 104 Q CB -1.568 27.177 28.738 0.011 0.000 2.203 104 Q HN 0.708 nan 8.270 nan 0.000 0.888 105 N N 0.470 119.177 118.700 0.013 0.000 2.051 105 N HA -0.147 4.593 4.740 -0.000 0.000 0.199 105 N C 1.306 176.824 175.510 0.013 0.000 1.045 105 N CA 2.066 55.123 53.050 0.012 0.000 0.884 105 N CB -0.568 37.926 38.487 0.012 0.000 1.082 105 N HN 0.408 nan 8.380 nan 0.000 0.495 106 S N -0.829 114.882 115.700 0.018 0.000 2.795 106 S HA 0.473 4.943 4.470 -0.000 0.000 0.308 106 S C -0.752 173.866 174.600 0.029 0.000 1.098 106 S CA -0.790 57.422 58.200 0.020 0.000 0.934 106 S CB 1.294 64.504 63.200 0.017 0.000 1.300 106 S HN 0.208 nan 8.310 nan 0.000 0.566 107 V N 1.855 121.787 119.914 0.030 0.000 2.546 107 V HA 0.685 4.805 4.120 -0.000 0.000 0.284 107 V C -1.015 175.108 176.094 0.048 0.000 1.050 107 V CA -0.033 62.293 62.300 0.043 0.000 0.981 107 V CB 1.083 32.928 31.823 0.037 0.000 0.990 107 V HN 0.553 nan 8.190 nan 0.000 0.474 108 V N 6.957 126.914 119.914 0.073 0.000 2.407 108 V HA 0.404 4.524 4.120 -0.000 0.000 0.291 108 V C 0.080 176.208 176.094 0.057 0.000 1.018 108 V CA -0.506 61.830 62.300 0.061 0.000 0.842 108 V CB 1.270 33.133 31.823 0.067 0.000 0.996 108 V HN 1.126 nan 8.190 nan 0.000 0.426 109 c N 3.733 122.350 118.600 0.029 0.000 2.335 109 c HA 0.946 5.516 4.570 -0.000 0.000 0.363 109 c C 0.688 174.778 174.090 -0.000 0.000 1.198 109 c CA -0.256 56.084 56.329 0.018 0.000 2.279 109 c CB 1.205 43.714 42.510 -0.001 0.000 2.334 109 c HN 1.048 nan 8.230 nan 0.000 0.559 110 S N -0.380 115.319 115.700 -0.001 0.000 2.636 110 S HA 0.769 5.239 4.470 -0.000 0.000 0.266 110 S C -1.225 173.329 174.600 -0.077 0.000 1.147 110 S CA -0.697 57.513 58.200 0.016 0.000 0.815 110 S CB 0.426 63.663 63.200 0.061 0.000 1.119 110 S HN 0.897 nan 8.310 nan 0.000 0.470 111 c N 0.735 119.301 118.600 -0.058 0.000 3.154 111 c HA 0.993 5.563 4.570 -0.000 0.000 0.312 111 c C 0.846 174.920 174.090 -0.026 0.000 1.349 111 c CA -0.416 55.713 56.329 -0.333 0.000 1.518 111 c CB 0.883 43.257 42.510 -0.227 0.000 1.934 111 c HN 1.322 nan 8.230 nan 0.000 0.462 112 A N 0.657 123.351 122.820 -0.209 0.000 2.313 112 A HA 0.626 4.946 4.320 -0.000 0.000 0.261 112 A C 0.164 177.920 177.584 0.286 0.000 1.090 112 A CA -0.169 52.014 52.037 0.244 0.000 0.807 112 A CB 0.036 19.136 19.000 0.167 0.000 1.055 112 A HN 0.867 nan 8.150 nan 0.000 0.492 113 R N -0.033 120.616 120.500 0.249 0.000 2.486 113 R HA 0.253 4.593 4.340 -0.000 0.000 0.304 113 R C 1.319 177.730 176.300 0.184 0.000 0.913 113 R CA 1.885 58.092 56.100 0.178 0.000 1.124 113 R CB -0.634 29.745 30.300 0.131 0.000 0.891 113 R HN 1.828 nan 8.270 nan 0.000 0.410 114 G N 1.425 110.290 108.800 0.108 0.000 2.159 114 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.227 114 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.227 114 G C -0.679 174.131 174.900 -0.151 0.000 0.986 114 G CA -0.331 44.758 45.100 -0.018 0.000 0.651 114 G HN 0.505 nan 8.290 nan 0.000 0.523 115 Y N 0.846 121.142 120.300 -0.007 0.000 2.446 115 Y HA 0.636 5.186 4.550 -0.000 0.000 0.345 115 Y C 0.665 176.552 175.900 -0.021 0.000 0.984 115 Y CA -0.041 58.042 58.100 -0.028 0.000 1.058 115 Y CB 2.296 40.719 38.460 -0.061 0.000 1.220 115 Y HN 0.292 nan 8.280 nan 0.000 0.455 116 T N 0.703 115.328 114.554 0.119 0.000 2.856 116 T HA 0.498 4.848 4.350 -0.000 0.000 0.283 116 T C -0.957 173.782 174.700 0.064 0.000 1.008 116 T CA -0.876 61.264 62.100 0.066 0.000 0.997 116 T CB 1.465 70.349 68.868 0.027 0.000 0.992 116 T HN 0.422 nan 8.240 nan 0.000 0.454 117 L N 3.449 124.696 121.223 0.040 0.000 2.410 117 L HA 0.563 4.903 4.340 -0.000 0.000 0.273 117 L C 0.885 177.765 176.870 0.016 0.000 1.144 117 L CA 0.128 54.980 54.840 0.020 0.000 0.863 117 L CB -0.621 41.444 42.059 0.010 0.000 1.140 117 L HN 1.051 nan 8.230 nan 0.000 0.463 118 A N 4.007 126.835 122.820 0.013 0.000 2.482 118 A HA 0.017 4.337 4.320 -0.000 0.000 0.249 118 A C 1.082 178.669 177.584 0.005 0.000 1.114 118 A CA 0.451 52.493 52.037 0.009 0.000 0.797 118 A CB -0.046 18.957 19.000 0.006 0.000 1.067 118 A HN 0.851 nan 8.150 nan 0.000 0.514 119 D N -0.035 120.366 120.400 0.003 0.000 2.178 119 D HA -0.135 4.505 4.640 -0.000 0.000 0.202 119 D C 1.374 177.675 176.300 0.002 0.000 0.974 119 D CA 1.777 55.778 54.000 0.002 0.000 0.841 119 D CB -0.323 40.477 40.800 0.001 0.000 0.953 119 D HN 0.726 nan 8.370 nan 0.000 0.478 120 N N -0.005 118.696 118.700 0.001 0.000 2.521 120 N HA 0.024 4.764 4.740 -0.000 0.000 0.188 120 N C 1.332 176.842 175.510 0.000 0.000 1.146 120 N CA 0.933 53.983 53.050 0.000 0.000 0.893 120 N CB -0.314 38.172 38.487 -0.001 0.000 0.975 120 N HN 0.126 nan 8.380 nan 0.000 0.451 121 G N -0.598 108.202 108.800 0.000 0.000 2.153 121 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.252 121 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.252 121 G C 0.558 175.456 174.900 -0.004 0.000 0.994 121 G CA 1.039 46.139 45.100 0.000 0.000 0.698 121 G HN 0.537 nan 8.290 nan 0.000 0.521 122 K N -0.343 120.051 120.400 -0.009 0.000 2.639 122 K HA 0.647 4.967 4.320 -0.000 0.000 0.242 122 K C 1.639 178.220 176.600 -0.031 0.000 1.386 122 K CA 0.037 56.314 56.287 -0.017 0.000 0.780 122 K CB -0.100 32.393 32.500 -0.012 0.000 1.790 122 K HN 0.668 nan 8.250 nan 0.000 0.369 123 A N 1.600 124.405 122.820 -0.025 0.000 2.577 123 A HA 0.060 4.380 4.320 -0.000 0.000 0.233 123 A C 0.022 177.591 177.584 -0.025 0.000 1.076 123 A CA 0.267 52.287 52.037 -0.029 0.000 0.767 123 A CB -0.217 18.775 19.000 -0.013 0.000 1.017 123 A HN 0.520 nan 8.150 nan 0.000 0.511 124 c N 1.742 120.326 118.600 -0.026 0.000 2.411 124 c HA 0.652 5.222 4.570 -0.000 0.000 0.330 124 c C -0.210 173.972 174.090 0.153 0.000 1.224 124 c CA -0.569 55.778 56.329 0.029 0.000 1.770 124 c CB 0.520 42.961 42.510 -0.115 0.000 2.297 124 c HN 0.606 nan 8.230 nan 0.000 0.507 125 I N 4.843 125.520 120.570 0.178 0.000 2.406 125 I HA 0.405 4.574 4.170 -0.000 0.000 0.290 125 I C -2.243 173.892 176.117 0.029 0.000 0.999 125 I CA -2.848 58.513 61.300 0.102 0.000 1.124 125 I CB 1.633 39.652 38.000 0.032 0.000 1.289 125 I HN 0.378 nan 8.210 nan 0.000 0.441 126 P HA 0.161 nan 4.420 nan 0.000 0.287 126 P C 0.718 177.871 177.300 -0.246 0.000 1.281 126 P CA -0.138 62.690 63.100 -0.453 0.000 0.781 126 P CB 1.258 32.657 31.700 -0.501 0.000 0.903 127 T N 0.631 115.050 114.554 -0.226 0.000 2.985 127 T HA 0.118 4.468 4.350 -0.000 0.000 0.266 127 T C 0.982 175.606 174.700 -0.128 0.000 1.076 127 T CA 0.838 62.859 62.100 -0.132 0.000 1.135 127 T CB -0.497 68.317 68.868 -0.090 0.000 0.890 127 T HN 0.446 nan 8.240 nan 0.000 0.480 128 G N 1.116 109.819 108.800 -0.162 0.000 2.932 128 G HA2 0.588 4.548 3.960 -0.000 0.000 0.283 128 G HA3 0.588 4.548 3.960 -0.000 0.000 0.283 128 G C -1.810 172.974 174.900 -0.192 0.000 1.336 128 G CA -1.169 43.848 45.100 -0.138 0.000 1.056 128 G HN 0.080 nan 8.290 nan 0.000 0.522 129 P HA 0.097 nan 4.420 nan 0.000 0.235 129 P C -0.724 176.149 177.300 -0.712 0.000 1.177 129 P CA 0.632 63.471 63.100 -0.434 0.000 0.785 129 P CB 0.428 31.864 31.700 -0.440 0.000 0.885 130 Y N 2.175 122.441 120.300 -0.057 0.000 2.658 130 Y HA 0.353 4.903 4.550 0.000 0.000 0.362 130 Y C -1.878 173.988 175.900 -0.057 0.000 1.017 130 Y CA -3.225 54.849 58.100 -0.043 0.000 1.134 130 Y CB 0.173 38.618 38.460 -0.025 0.000 1.144 130 Y HN 0.027 nan 8.280 nan 0.000 0.655 131 P HA 0.218 nan 4.420 nan 0.000 0.278 131 P C 0.038 177.389 177.300 0.087 0.000 1.238 131 P CA -0.347 62.709 63.100 -0.073 0.000 0.794 131 P CB 1.215 32.715 31.700 -0.333 0.000 0.955 132 C N 0.018 119.404 119.300 0.143 0.000 2.679 132 C HA 0.564 5.024 4.460 -0.000 0.000 0.417 132 C C 1.599 176.719 174.990 0.216 0.000 1.302 132 C CA 0.600 59.722 59.018 0.174 0.000 1.973 132 C CB -0.877 26.966 27.740 0.173 0.000 2.715 132 C HN 1.031 nan 8.230 nan 0.000 0.628 133 G N 2.000 110.883 108.800 0.138 0.000 2.179 133 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.260 133 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.260 133 G C -0.189 174.773 174.900 0.103 0.000 0.977 133 G CA 0.732 45.895 45.100 0.105 0.000 0.641 133 G HN 0.912 nan 8.290 nan 0.000 0.533 134 K N 1.224 121.698 120.400 0.125 0.000 2.206 134 K HA 0.561 4.881 4.320 -0.000 0.000 0.264 134 K C 0.564 177.219 176.600 0.091 0.000 0.967 134 K CA -0.402 55.947 56.287 0.105 0.000 0.844 134 K CB 0.921 33.488 32.500 0.113 0.000 1.099 134 K HN 0.382 nan 8.250 nan 0.000 0.441 135 Q N 1.050 120.892 119.800 0.069 0.000 2.337 135 Q HA 0.076 4.416 4.340 -0.000 0.000 0.270 135 Q C -0.184 175.866 176.000 0.082 0.000 1.002 135 Q CA 0.124 55.964 55.803 0.062 0.000 0.888 135 Q CB 0.478 29.242 28.738 0.044 0.000 1.222 135 Q HN 0.661 nan 8.270 nan 0.000 0.400 136 T N 0.914 115.526 114.554 0.097 0.000 2.727 136 T HA 0.471 4.820 4.350 -0.000 0.000 0.298 136 T C -0.162 174.601 174.700 0.104 0.000 0.942 136 T CA -0.905 61.286 62.100 0.150 0.000 0.997 136 T CB 0.028 69.012 68.868 0.193 0.000 0.917 136 T HN 0.320 nan 8.240 nan 0.000 0.487 137 L N 0.000 121.277 121.223 0.090 0.000 2.949 137 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 137 L CA 0.000 54.875 54.840 0.059 0.000 0.813 137 L CB 0.000 42.081 42.059 0.037 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502