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 2d9m_1_A DATA FIRST_RESID 885 DATA SEQUENCE GSSGSSGQYC WQHRFPTGYF SICDRYMNGT CPEGNSCKFA HGNAELHEWE DATA SEQUENCE ERRDALKMKL NKASGPSSG 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 885 G HA2 0.000 nan 3.960 nan 0.000 0.000 885 G HA3 0.000 3.963 3.960 0.005 0.000 0.000 885 G C 0.000 174.904 174.900 0.007 0.000 0.000 885 G CA 0.000 45.103 45.100 0.004 0.000 0.000 886 S N 0.502 116.208 115.700 0.009 0.000 2.758 886 S HA 0.256 4.733 4.470 0.011 0.000 0.292 886 S C -0.069 174.541 174.600 0.016 0.000 1.131 886 S CA -0.773 57.434 58.200 0.012 0.000 0.997 886 S CB 1.692 64.899 63.200 0.012 0.000 1.111 886 S HN -0.207 8.109 8.310 0.009 0.000 0.552 887 S N 0.364 116.075 115.700 0.018 0.000 3.549 887 S HA -0.236 4.248 4.470 0.024 0.000 0.366 887 S C -0.850 173.766 174.600 0.026 0.000 1.012 887 S CA 0.411 58.625 58.200 0.024 0.000 1.141 887 S CB -0.587 62.629 63.200 0.027 0.000 0.910 887 S HN 0.330 8.650 8.310 0.017 0.000 0.471 888 G N -1.623 107.190 108.800 0.022 0.000 3.391 888 G HA2 -0.362 3.609 3.960 0.018 0.000 0.675 888 G HA3 -0.362 3.614 3.960 0.027 0.000 0.675 888 G C 0.012 174.922 174.900 0.017 0.000 0.899 888 G CA -0.139 44.974 45.100 0.022 0.000 0.755 888 G HN -0.226 8.066 8.290 0.019 0.010 0.475 889 S N 2.732 118.438 115.700 0.011 0.000 2.345 889 S HA -0.221 4.250 4.470 0.002 0.000 0.220 889 S C 1.659 176.258 174.600 -0.002 0.000 1.031 889 S CA 2.013 60.215 58.200 0.003 0.000 0.996 889 S CB 0.286 63.486 63.200 0.000 0.000 0.882 889 S HN 0.309 8.625 8.310 0.011 0.000 0.445 890 S N -1.194 114.508 115.700 0.003 0.000 2.492 890 S HA 0.057 4.517 4.470 -0.015 0.000 0.218 890 S C 1.275 175.890 174.600 0.025 0.000 1.016 890 S CA 0.210 58.412 58.200 0.002 0.000 0.916 890 S CB -0.188 63.014 63.200 0.004 0.000 0.791 890 S HN -0.289 8.025 8.310 0.007 0.000 0.513 891 G N 2.001 110.822 108.800 0.034 0.000 3.392 891 G HA2 -0.015 3.984 3.960 0.064 0.000 0.247 891 G HA3 -0.015 3.973 3.960 0.046 0.000 0.247 891 G C -1.555 173.387 174.900 0.072 0.000 1.161 891 G CA -0.214 44.918 45.100 0.054 0.000 1.739 891 G HN -0.054 8.252 8.290 0.025 0.000 0.619 892 Q N 0.885 120.732 119.800 0.077 0.000 2.406 892 Q HA 0.083 4.499 4.340 0.127 0.000 0.244 892 Q C -1.903 174.168 176.000 0.118 0.000 0.884 892 Q CA -0.024 55.837 55.803 0.097 0.000 0.813 892 Q CB 2.106 30.877 28.738 0.056 0.000 1.368 892 Q HN -0.492 7.696 8.270 0.059 0.117 0.439 893 Y N 4.763 125.125 120.300 0.102 0.000 2.376 893 Y HA 0.200 4.809 4.550 0.099 0.000 0.340 893 Y C -0.723 175.326 175.900 0.248 0.000 0.965 893 Y CA -0.563 57.620 58.100 0.137 0.000 1.078 893 Y CB 1.311 39.821 38.460 0.082 0.000 1.193 893 Y HN -0.081 8.382 8.280 0.305 0.000 0.452 894 C N 9.340 128.969 119.300 0.549 0.000 2.357 894 C HA 0.381 5.091 4.460 0.417 0.000 0.300 894 C C -1.471 173.902 174.990 0.638 0.000 1.074 894 C CA -1.800 57.496 59.018 0.464 0.000 1.566 894 C CB -1.801 26.079 27.740 0.234 0.000 1.791 894 C HN 0.548 8.951 8.230 0.288 0.000 0.415 895 W N 3.513 125.023 121.300 0.350 0.000 2.423 895 W HA 0.411 5.311 4.660 0.400 0.000 0.286 895 W C -1.808 174.878 176.519 0.278 0.000 1.001 895 W CA -2.501 55.036 57.345 0.320 0.000 1.643 895 W CB -0.739 28.824 29.460 0.172 0.000 1.593 895 W HN 0.088 8.746 8.180 0.797 0.000 0.403 896 Q N 4.498 124.410 119.800 0.186 0.000 2.413 896 Q HA 0.291 4.478 4.340 -0.254 0.000 0.258 896 Q C -1.085 174.870 176.000 -0.074 0.000 1.037 896 Q CA -0.155 55.608 55.803 -0.067 0.000 0.764 896 Q CB 0.758 29.428 28.738 -0.113 0.000 1.217 896 Q HN 0.219 8.669 8.270 0.299 0.000 0.490 897 H N 2.371 121.414 119.070 -0.044 0.000 2.959 897 H HA 0.294 4.874 4.556 0.039 0.000 0.296 897 H C -1.023 174.365 175.328 0.099 0.000 1.421 897 H CA -1.395 54.684 56.048 0.051 0.000 1.206 897 H CB 2.692 32.512 29.762 0.096 0.000 1.891 897 H HN 0.148 8.478 8.280 0.083 0.000 0.573 898 R N -1.147 119.551 120.500 0.330 0.000 2.827 898 R HA -0.025 4.426 4.340 0.184 0.000 0.269 898 R C -0.177 176.331 176.300 0.346 0.000 1.048 898 R CA -0.319 55.968 56.100 0.311 0.000 1.173 898 R CB 0.163 30.655 30.300 0.320 0.000 1.070 898 R HN 0.261 8.734 8.270 0.338 0.000 0.498 899 F N 1.273 121.182 119.950 -0.069 0.000 2.404 899 F HA 0.229 4.539 4.527 -0.361 0.000 0.339 899 F C -2.194 173.022 175.800 -0.973 0.000 1.105 899 F CA -3.499 54.269 58.000 -0.386 0.000 1.087 899 F CB 2.278 41.125 39.000 -0.256 0.000 1.143 899 F HN 0.157 8.575 8.300 0.196 0.000 0.491 900 P HA 0.192 2.492 4.420 -3.532 0.000 0.267 900 P C -0.511 176.507 177.300 -0.470 0.000 1.328 900 P CA -0.430 61.560 63.100 -1.850 0.000 0.990 900 P CB -0.208 30.784 31.700 -1.180 0.000 1.168 901 T N 1.060 115.401 114.554 -0.354 0.000 2.774 901 T HA -0.358 3.975 4.350 -0.028 0.000 0.264 901 T C 0.794 175.530 174.700 0.060 0.000 1.037 901 T CA 2.678 64.751 62.100 -0.045 0.000 1.152 901 T CB -0.199 68.664 68.868 -0.008 0.000 0.842 901 T HN 0.074 7.951 8.240 -0.606 0.000 0.483 902 G N -0.282 108.567 108.800 0.081 0.000 3.578 902 G HA2 -0.064 3.927 3.960 0.052 0.000 0.220 902 G HA3 -0.064 3.913 3.960 0.029 0.000 0.220 902 G C -0.939 174.013 174.900 0.086 0.000 0.933 902 G CA -0.414 44.728 45.100 0.070 0.000 0.847 902 G HN 0.170 8.434 8.290 0.019 0.037 0.612 903 Y N -0.480 119.878 120.300 0.096 0.000 2.298 903 Y HA 0.029 4.701 4.550 0.204 0.000 0.329 903 Y C -0.743 175.407 175.900 0.418 0.000 1.293 903 Y CA 0.020 58.258 58.100 0.229 0.000 1.388 903 Y CB 1.117 39.697 38.460 0.200 0.000 1.309 903 Y HN -0.777 7.820 8.280 0.528 0.000 0.544 904 F N 2.592 122.774 119.950 0.387 0.000 2.564 904 F HA 0.233 4.987 4.527 0.378 0.000 0.329 904 F C -1.781 174.199 175.800 0.301 0.000 1.458 904 F CA -0.644 57.548 58.000 0.319 0.000 1.117 904 F CB 0.193 39.308 39.000 0.190 0.000 1.383 904 F HN 0.082 8.715 8.300 0.555 0.000 0.571 905 S N 1.549 117.354 115.700 0.174 0.000 2.688 905 S HA 0.224 4.501 4.470 -0.322 0.000 0.275 905 S C -2.047 172.556 174.600 0.006 0.000 1.175 905 S CA -1.581 56.599 58.200 -0.033 0.000 0.818 905 S CB 1.808 65.057 63.200 0.082 0.000 1.157 905 S HN -0.160 8.428 8.310 0.464 0.000 0.482 906 I N 1.182 121.660 120.570 -0.154 0.000 2.488 906 I HA 0.259 4.365 4.170 -0.107 0.000 0.299 906 I C -0.714 175.245 176.117 -0.263 0.000 0.984 906 I CA -2.144 59.065 61.300 -0.152 0.000 1.250 906 I CB 1.262 39.179 38.000 -0.138 0.000 1.389 906 I HN 0.031 8.116 8.210 -0.208 0.000 0.488 907 C N 8.452 127.706 119.300 -0.076 0.000 2.442 907 C HA -0.038 4.222 4.460 -0.333 0.000 0.362 907 C C 0.861 175.799 174.990 -0.087 0.000 1.242 907 C CA -0.098 58.891 59.018 -0.048 0.000 1.741 907 C CB -0.123 27.781 27.740 0.273 0.000 2.378 907 C HN 0.612 8.750 8.230 0.010 0.098 0.549 908 D N 8.433 128.714 120.400 -0.199 0.000 2.123 908 D HA -0.339 4.224 4.640 -0.129 0.000 0.196 908 D C 1.964 178.225 176.300 -0.066 0.000 0.992 908 D CA 4.128 58.050 54.000 -0.130 0.000 0.833 908 D CB -0.050 40.666 40.800 -0.139 0.000 0.954 908 D HN 0.572 8.719 8.370 -0.372 0.000 0.455 909 R N -1.834 118.654 120.500 -0.019 0.000 2.073 909 R HA -0.295 4.030 4.340 -0.025 0.000 0.234 909 R C 1.927 178.199 176.300 -0.047 0.000 1.134 909 R CA 2.841 58.937 56.100 -0.008 0.000 0.952 909 R CB -0.464 29.865 30.300 0.048 0.000 0.850 909 R HN -0.186 8.078 8.270 0.003 0.008 0.433 910 Y N 0.632 120.808 120.300 -0.208 0.000 2.114 910 Y HA -0.389 3.968 4.550 -0.322 0.000 0.284 910 Y C 1.025 176.798 175.900 -0.212 0.000 1.143 910 Y CA 2.800 60.699 58.100 -0.335 0.000 1.135 910 Y CB 0.079 38.124 38.460 -0.690 0.000 0.980 910 Y HN -0.898 7.412 8.280 0.049 0.000 0.499 911 M N -4.032 115.480 119.600 -0.148 0.000 2.149 911 M HA -0.405 3.908 4.480 -0.278 0.000 0.261 911 M C 2.512 178.682 176.300 -0.217 0.000 1.064 911 M CA 2.092 57.275 55.300 -0.195 0.000 1.102 911 M CB -0.439 32.110 32.600 -0.085 0.000 1.369 911 M HN -0.040 8.258 8.290 0.013 0.000 0.408 912 N N -3.188 115.413 118.700 -0.165 0.000 2.120 912 N HA -0.231 4.440 4.740 -0.115 0.000 0.188 912 N C 0.885 176.299 175.510 -0.160 0.000 1.024 912 N CA 2.431 55.402 53.050 -0.133 0.000 0.852 912 N CB 1.300 39.732 38.487 -0.092 0.000 1.003 912 N HN -0.096 8.191 8.380 -0.136 0.012 0.424 913 G N -2.627 106.047 108.800 -0.211 0.000 4.426 913 G HA2 -0.010 3.800 3.960 -0.250 0.000 0.182 913 G HA3 -0.010 3.864 3.960 -0.144 0.000 0.182 913 G C -1.573 173.200 174.900 -0.210 0.000 1.373 913 G CA 0.246 45.220 45.100 -0.209 0.000 0.879 913 G HN -0.295 7.772 8.290 -0.230 0.086 0.294 914 T N 1.214 115.692 114.554 -0.126 0.000 2.876 914 T HA 0.340 4.646 4.350 -0.073 0.000 0.289 914 T C -2.117 172.567 174.700 -0.027 0.000 1.014 914 T CA -1.673 60.387 62.100 -0.067 0.000 0.986 914 T CB 1.931 70.781 68.868 -0.030 0.000 1.021 914 T HN -0.298 7.880 8.240 -0.103 0.000 0.458 915 C N 6.337 125.650 119.300 0.022 0.000 2.456 915 C HA 0.400 4.892 4.460 0.053 0.000 0.325 915 C C -0.975 174.077 174.990 0.103 0.000 1.217 915 C CA -4.109 54.949 59.018 0.068 0.000 1.687 915 C CB 1.092 28.872 27.740 0.066 0.000 2.270 915 C HN 0.326 8.583 8.230 0.044 0.000 0.499 916 P HA -0.105 4.355 4.420 0.067 0.000 0.215 916 P C 0.620 177.980 177.300 0.101 0.000 1.157 916 P CA 0.994 64.145 63.100 0.084 0.000 0.859 916 P CB 0.708 32.449 31.700 0.069 0.000 0.786 917 E N -1.072 119.205 120.200 0.128 0.000 2.000 917 E HA -0.252 4.142 4.350 0.074 0.000 0.199 917 E C 1.499 178.179 176.600 0.133 0.000 1.011 917 E CA 1.464 57.932 56.400 0.114 0.000 0.836 917 E CB 0.324 30.094 29.700 0.117 0.000 0.778 917 E HN -0.193 8.254 8.360 0.145 0.000 0.462 918 G N -1.176 107.767 108.800 0.238 0.000 3.299 918 G HA2 -0.319 3.871 3.960 0.383 0.000 0.251 918 G HA3 -0.319 3.734 3.960 0.156 0.000 0.251 918 G C -0.243 174.711 174.900 0.090 0.000 1.741 918 G CA 0.512 45.758 45.100 0.243 0.000 1.151 918 G HN -0.309 8.192 8.290 0.352 0.000 0.561 919 N N 1.248 119.973 118.700 0.040 0.000 2.387 919 N HA -0.045 4.672 4.740 -0.038 0.000 0.176 919 N C 0.723 176.232 175.510 -0.003 0.000 1.022 919 N CA 0.884 53.934 53.050 0.000 0.000 0.883 919 N CB 1.083 39.586 38.487 0.026 0.000 1.019 919 N HN 0.062 8.477 8.380 0.059 0.000 0.435 920 S N -1.025 114.679 115.700 0.006 0.000 2.768 920 S HA 0.130 4.598 4.470 -0.003 0.000 0.246 920 S C -0.836 173.759 174.600 -0.008 0.000 1.006 920 S CA 0.486 58.685 58.200 -0.002 0.000 1.075 920 S CB -0.661 62.537 63.200 -0.003 0.000 0.786 920 S HN 0.043 8.364 8.310 0.019 0.000 0.468 921 C N 0.984 120.278 119.300 -0.011 0.000 2.459 921 C HA 0.111 4.566 4.460 -0.009 0.000 0.374 921 C C 0.758 175.757 174.990 0.015 0.000 1.241 921 C CA -0.750 58.268 59.018 -0.001 0.000 2.352 921 C CB 1.747 29.495 27.740 0.014 0.000 2.490 921 C HN -0.319 7.764 8.230 -0.037 0.124 0.583 922 K N 1.744 122.065 120.400 -0.132 0.000 2.323 922 K HA -0.002 4.253 4.320 -0.108 0.000 0.197 922 K C -0.857 175.695 176.600 -0.080 0.000 1.043 922 K CA 0.918 57.038 56.287 -0.280 0.000 0.997 922 K CB 0.415 32.416 32.500 -0.832 0.000 0.807 922 K HN -0.006 8.123 8.250 -0.203 0.000 0.497 923 F N -0.749 119.280 119.950 0.132 0.000 2.380 923 F HA -0.068 4.600 4.527 0.235 0.000 0.319 923 F C 0.065 175.895 175.800 0.051 0.000 1.113 923 F CA -1.012 57.088 58.000 0.167 0.000 1.056 923 F CB 1.179 40.221 39.000 0.070 0.000 1.289 923 F HN -0.970 7.339 8.300 0.015 0.000 0.515 924 A N -1.566 121.267 122.820 0.021 0.000 2.351 924 A HA 0.034 3.348 4.320 -1.677 0.000 0.257 924 A C -1.361 176.045 177.584 -0.296 0.000 1.087 924 A CA -0.843 50.795 52.037 -0.665 0.000 0.798 924 A CB 2.087 20.761 19.000 -0.544 0.000 1.033 924 A HN 0.296 8.583 8.150 0.227 0.000 0.488 925 H N 1.755 120.325 119.070 -0.834 0.000 2.340 925 H HA 0.074 3.833 4.556 -1.328 0.000 0.233 925 H C -1.048 173.687 175.328 -0.990 0.000 1.435 925 H CA -1.304 53.944 56.048 -1.332 0.000 1.389 925 H CB 0.543 29.451 29.762 -1.424 0.000 1.491 925 H HN -0.207 7.757 8.280 -0.830 -0.181 0.518 926 G N 3.398 112.110 108.800 -0.146 0.000 3.326 926 G HA2 -0.203 3.919 3.960 0.271 0.000 0.681 926 G HA3 -0.203 3.814 3.960 0.096 0.000 0.681 926 G C 0.269 175.062 174.900 -0.178 0.000 1.255 926 G CA -0.707 44.438 45.100 0.076 0.000 0.976 926 G HN -0.390 7.850 8.290 -0.082 0.000 0.563 927 N N 4.492 123.105 118.700 -0.144 0.000 2.112 927 N HA -0.520 4.090 4.740 -0.215 0.000 0.200 927 N C 1.430 176.480 175.510 -0.767 0.000 1.011 927 N CA 3.876 56.764 53.050 -0.270 0.000 0.891 927 N CB -0.736 37.700 38.487 -0.085 0.000 1.060 927 N HN 0.544 8.897 8.380 -0.046 0.000 0.478 928 A N 0.947 123.430 122.820 -0.561 0.000 1.859 928 A HA -0.366 3.461 4.320 -0.822 0.000 0.217 928 A C 2.025 179.270 177.584 -0.565 0.000 1.198 928 A CA 2.903 54.587 52.037 -0.587 0.000 0.629 928 A CB -0.862 18.029 19.000 -0.182 0.000 0.830 928 A HN -0.067 7.917 8.150 -0.278 -0.000 0.446 929 E N -0.245 119.668 120.200 -0.478 0.000 2.065 929 E HA -0.357 3.624 4.350 -0.616 0.000 0.201 929 E C 2.406 178.704 176.600 -0.502 0.000 1.016 929 E CA 2.835 58.909 56.400 -0.544 0.000 0.818 929 E CB -0.147 29.214 29.700 -0.565 0.000 0.749 929 E HN -0.673 7.460 8.360 -0.379 0.000 0.453 930 L N -0.901 120.019 121.223 -0.504 0.000 1.978 930 L HA -0.499 3.670 4.340 -0.285 0.000 0.218 930 L C 1.411 178.347 176.870 0.110 0.000 1.075 930 L CA 3.701 58.410 54.840 -0.220 0.000 0.767 930 L CB -0.284 41.699 42.059 -0.128 0.000 0.890 930 L HN -0.411 7.503 8.230 -0.526 0.000 0.434 931 H N -2.826 116.275 119.070 0.051 0.000 2.292 931 H HA -0.523 4.104 4.556 0.119 0.000 0.292 931 H C 2.197 177.587 175.328 0.104 0.000 1.100 931 H CA 3.163 59.261 56.048 0.083 0.000 1.238 931 H CB -0.289 29.498 29.762 0.041 0.000 1.355 931 H HN -0.472 7.548 8.280 -0.434 0.000 0.484 932 E N -0.973 119.368 120.200 0.235 0.000 2.077 932 E HA -0.328 4.179 4.350 0.261 0.000 0.193 932 E C 1.867 178.715 176.600 0.415 0.000 0.989 932 E CA 2.955 59.564 56.400 0.348 0.000 0.800 932 E CB -1.101 28.860 29.700 0.434 0.000 0.746 932 E HN -0.587 7.851 8.360 0.126 -0.003 0.452 933 W N -0.235 121.106 121.300 0.068 0.000 2.315 933 W HA -0.337 4.246 4.660 -0.129 0.000 0.323 933 W C 2.384 178.890 176.519 -0.022 0.000 1.233 933 W CA 2.655 59.988 57.345 -0.019 0.000 1.267 933 W CB -0.666 28.810 29.460 0.027 0.000 1.160 933 W HN 0.277 8.614 8.180 0.392 0.078 0.474 934 E N -4.928 115.454 120.200 0.304 0.000 2.169 934 E HA -0.461 3.915 4.350 0.043 0.000 0.202 934 E C 2.597 179.203 176.600 0.009 0.000 1.016 934 E CA 3.282 59.740 56.400 0.096 0.000 0.817 934 E CB -1.020 28.716 29.700 0.061 0.000 0.736 934 E HN -0.109 8.497 8.360 0.410 0.000 0.462 935 E N -1.171 119.059 120.200 0.051 0.000 2.021 935 E HA -0.175 4.155 4.350 -0.035 0.000 0.189 935 E C 2.276 178.903 176.600 0.045 0.000 0.980 935 E CA 1.822 58.229 56.400 0.013 0.000 0.803 935 E CB -0.283 29.376 29.700 -0.069 0.000 0.766 935 E HN -0.563 7.738 8.360 0.123 0.133 0.449 936 R N -0.636 119.916 120.500 0.086 0.000 2.159 936 R HA -0.422 3.956 4.340 0.064 0.000 0.252 936 R C 2.810 178.965 176.300 -0.242 0.000 1.144 936 R CA 3.353 59.364 56.100 -0.149 0.000 0.961 936 R CB -0.099 29.832 30.300 -0.615 0.000 0.877 936 R HN -0.007 8.397 8.270 0.223 0.000 0.444 937 R N -2.568 117.762 120.500 -0.284 0.000 2.073 937 R HA -0.316 4.052 4.340 0.045 0.000 0.229 937 R C 1.612 177.910 176.300 -0.005 0.000 1.120 937 R CA 3.682 59.726 56.100 -0.093 0.000 0.967 937 R CB -0.111 30.134 30.300 -0.092 0.000 0.862 937 R HN -0.303 7.792 8.270 -0.287 0.003 0.436 938 D N -2.715 117.667 120.400 -0.029 0.000 2.354 938 D HA -0.209 4.414 4.640 -0.028 0.000 0.216 938 D C 1.101 177.406 176.300 0.009 0.000 0.970 938 D CA 2.716 56.703 54.000 -0.021 0.000 0.905 938 D CB -0.385 40.389 40.800 -0.042 0.000 0.903 938 D HN -0.665 7.587 8.370 -0.049 0.089 0.508 939 A N -1.663 121.181 122.820 0.040 0.000 1.975 939 A HA -0.058 4.289 4.320 0.046 0.000 0.215 939 A C 2.364 179.987 177.584 0.066 0.000 1.170 939 A CA 2.456 54.531 52.037 0.064 0.000 0.656 939 A CB -0.453 18.611 19.000 0.106 0.000 0.821 939 A HN -0.382 7.599 8.150 0.039 0.193 0.449 940 L N -1.048 120.228 121.223 0.088 0.000 2.027 940 L HA -0.420 3.960 4.340 0.065 0.000 0.206 940 L C 1.819 178.710 176.870 0.034 0.000 1.074 940 L CA 2.565 57.448 54.840 0.072 0.000 0.745 940 L CB -0.423 41.697 42.059 0.102 0.000 0.898 940 L HN -0.342 7.845 8.230 0.107 0.107 0.433 941 K N -2.490 117.925 120.400 0.024 0.000 2.293 941 K HA -0.405 3.917 4.320 0.004 0.000 0.204 941 K C 1.250 177.853 176.600 0.005 0.000 1.045 941 K CA 2.637 58.928 56.287 0.007 0.000 0.933 941 K CB -0.522 31.976 32.500 -0.004 0.000 0.736 941 K HN -0.659 7.608 8.250 0.030 0.000 0.463 942 M N -2.146 117.461 119.600 0.011 0.000 2.192 942 M HA -0.245 4.238 4.480 0.004 0.000 0.256 942 M C 1.142 177.445 176.300 0.005 0.000 1.076 942 M CA 2.560 57.866 55.300 0.009 0.000 1.075 942 M CB 0.115 32.725 32.600 0.016 0.000 1.368 942 M HN -0.659 7.466 8.290 0.019 0.177 0.406 943 K N -5.226 115.177 120.400 0.005 0.000 2.474 943 K HA 0.133 4.452 4.320 -0.000 0.000 0.204 943 K C 0.563 177.161 176.600 -0.003 0.000 1.220 943 K CA 0.331 56.618 56.287 0.000 0.000 0.966 943 K CB 1.656 34.156 32.500 -0.000 0.000 1.049 943 K HN -0.260 7.968 8.250 0.009 0.027 0.554 944 L N 1.171 122.393 121.223 -0.002 0.000 2.456 944 L HA -0.045 4.290 4.340 -0.008 0.000 0.257 944 L C -0.275 176.591 176.870 -0.007 0.000 1.162 944 L CA 0.464 55.301 54.840 -0.005 0.000 0.808 944 L CB 0.587 42.644 42.059 -0.004 0.000 1.136 944 L HN -0.437 7.718 8.230 0.003 0.076 0.466 945 N N 0.093 118.788 118.700 -0.009 0.000 2.469 945 N HA 0.044 4.778 4.740 -0.010 0.000 0.286 945 N C -0.487 175.016 175.510 -0.012 0.000 1.275 945 N CA -0.916 52.128 53.050 -0.010 0.000 0.790 945 N CB 1.343 39.825 38.487 -0.009 0.000 1.446 945 N HN -0.392 7.982 8.380 -0.010 0.000 0.501 946 K N 0.116 120.509 120.400 -0.012 0.000 2.029 946 K HA -0.027 4.284 4.320 -0.015 0.000 0.205 946 K C -0.539 176.054 176.600 -0.012 0.000 1.042 946 K CA 0.779 57.058 56.287 -0.013 0.000 0.949 946 K CB 0.075 32.567 32.500 -0.013 0.000 0.740 946 K HN 0.136 8.379 8.250 -0.012 0.000 0.442 947 A N 0.527 123.341 122.820 -0.010 0.000 2.512 947 A HA -0.100 4.215 4.320 -0.008 0.000 0.278 947 A C -0.247 177.331 177.584 -0.009 0.000 1.128 947 A CA 1.440 53.472 52.037 -0.009 0.000 0.818 947 A CB -0.804 18.192 19.000 -0.007 0.000 1.044 947 A HN 0.155 8.299 8.150 -0.010 0.000 0.526 948 S N 3.198 118.892 115.700 -0.010 0.000 2.830 948 S HA 0.028 4.491 4.470 -0.010 0.000 0.249 948 S C 0.630 175.224 174.600 -0.009 0.000 1.084 948 S CA 0.026 58.220 58.200 -0.011 0.000 0.852 948 S CB 1.310 64.502 63.200 -0.013 0.000 0.802 948 S HN 0.279 8.583 8.310 -0.010 0.000 0.481 949 G N 2.452 111.247 108.800 -0.008 0.000 2.328 949 G HA2 -0.018 3.939 3.960 -0.006 0.000 0.299 949 G HA3 -0.018 3.938 3.960 -0.007 0.000 0.299 949 G C -2.533 172.363 174.900 -0.006 0.000 1.435 949 G CA -0.058 45.038 45.100 -0.007 0.000 0.865 949 G HN -0.381 7.904 8.290 -0.009 0.000 0.601 950 P HA 0.019 4.438 4.420 -0.003 0.000 0.216 950 P C -0.164 177.134 177.300 -0.003 0.000 1.153 950 P CA 0.344 63.443 63.100 -0.003 0.000 0.844 950 P CB 0.371 32.070 31.700 -0.002 0.000 0.787 951 S N -1.859 113.839 115.700 -0.003 0.000 3.486 951 S HA -0.233 4.235 4.470 -0.003 0.000 0.371 951 S C -0.545 174.055 174.600 -0.001 0.000 1.001 951 S CA 0.519 58.717 58.200 -0.003 0.000 1.164 951 S CB -1.158 62.038 63.200 -0.006 0.000 0.911 951 S HN -0.011 8.297 8.310 -0.004 0.000 0.472 952 S N 1.456 117.156 115.700 0.001 0.000 3.065 952 S HA -0.127 4.345 4.470 0.003 0.000 0.311 952 S C 1.077 175.680 174.600 0.004 0.000 1.204 952 S CA 0.001 58.202 58.200 0.003 0.000 1.040 952 S CB -0.452 62.750 63.200 0.003 0.000 1.436 952 S HN -0.130 8.169 8.310 -0.000 0.010 0.532 953 G N 0.000 108.803 108.800 0.005 0.000 5.446 953 G HA2 0.000 nan 3.960 nan 0.000 0.244 953 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 953 G CA 0.000 45.103 45.100 0.006 0.000 0.502 953 G HN 0.000 8.293 8.290 0.005 0.000 0.925