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 2enm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAT KARVMYDFAA EPGNNELTVT EGEIITVTNP NVGGGWLEGK DATA SEQUENCE NNKGEQGLVP TDYVEILPND GKDPFSC 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.000 1 G C 0.000 174.900 174.900 0.001 0.000 0.000 1 G CA 0.000 45.100 45.100 0.000 0.000 0.000 2 S N 1.227 116.928 115.700 0.001 0.000 2.767 2 S HA 0.365 4.836 4.470 0.001 0.000 0.300 2 S C -0.942 173.660 174.600 0.003 0.000 1.123 2 S CA -0.683 57.518 58.200 0.001 0.000 0.992 2 S CB 2.083 65.284 63.200 0.001 0.000 1.138 2 S HN -0.209 8.102 8.310 0.001 0.000 0.550 3 S N 1.165 116.867 115.700 0.003 0.000 2.672 3 S HA 0.158 4.630 4.470 0.004 0.000 0.291 3 S C -0.779 173.823 174.600 0.004 0.000 1.145 3 S CA 0.313 58.516 58.200 0.004 0.000 1.013 3 S CB 0.722 63.924 63.200 0.004 0.000 1.017 3 S HN 0.043 8.354 8.310 0.002 0.000 0.487 4 G N 4.086 112.889 108.800 0.005 0.000 2.895 4 G HA2 -0.145 3.818 3.960 0.006 0.000 0.686 4 G HA3 -0.145 3.817 3.960 0.005 0.000 0.686 4 G C -0.550 174.353 174.900 0.006 0.000 1.108 4 G CA -0.564 44.539 45.100 0.005 0.000 0.761 4 G HN 0.120 8.413 8.290 0.005 0.000 0.611 5 S N 1.050 116.754 115.700 0.007 0.000 2.341 5 S HA -0.098 4.376 4.470 0.007 0.000 0.216 5 S C 1.309 175.913 174.600 0.006 0.000 1.034 5 S CA 1.132 59.336 58.200 0.007 0.000 0.964 5 S CB 0.418 63.624 63.200 0.009 0.000 0.882 5 S HN 0.040 8.354 8.310 0.007 0.000 0.469 6 S N 1.716 117.419 115.700 0.006 0.000 2.348 6 S HA -0.051 4.421 4.470 0.004 0.000 0.219 6 S C -0.549 174.053 174.600 0.003 0.000 1.033 6 S CA 1.630 59.833 58.200 0.004 0.000 0.974 6 S CB 0.945 64.148 63.200 0.004 0.000 0.868 6 S HN -0.044 8.270 8.310 0.006 0.000 0.459 7 G N -1.954 106.848 108.800 0.004 0.000 2.576 7 G HA2 -0.121 3.842 3.960 0.004 0.000 0.686 7 G HA3 -0.121 3.841 3.960 0.003 0.000 0.686 7 G C -0.400 174.503 174.900 0.004 0.000 1.242 7 G CA -0.533 44.569 45.100 0.004 0.000 0.819 7 G HN -0.683 7.610 8.290 0.004 0.000 0.655 8 M N 1.441 121.043 119.600 0.004 0.000 2.486 8 M HA -0.123 4.360 4.480 0.006 0.000 0.264 8 M C 0.788 177.091 176.300 0.005 0.000 1.125 8 M CA 1.245 56.548 55.300 0.005 0.000 1.144 8 M CB 0.201 32.804 32.600 0.006 0.000 1.353 8 M HN 0.276 8.569 8.290 0.004 0.000 0.466 9 A N -0.202 122.620 122.820 0.005 0.000 2.785 9 A HA -0.014 4.310 4.320 0.006 0.000 0.294 9 A C -0.769 176.817 177.584 0.004 0.000 1.597 9 A CA -0.135 51.905 52.037 0.005 0.000 1.283 9 A CB -1.216 17.787 19.000 0.004 0.000 1.088 9 A HN -0.203 7.949 8.150 0.004 0.000 0.568 10 T N 6.226 120.783 114.554 0.005 0.000 2.869 10 T HA -0.069 4.282 4.350 0.002 0.000 0.295 10 T C -0.764 173.938 174.700 0.003 0.000 0.987 10 T CA 0.901 63.003 62.100 0.003 0.000 1.109 10 T CB 1.169 70.039 68.868 0.004 0.000 0.932 10 T HN -0.361 7.866 8.240 0.006 0.018 0.518 11 K N 4.319 124.719 120.400 -0.000 0.000 2.328 11 K HA 0.748 5.198 4.320 0.001 -0.129 0.246 11 K C -2.030 174.566 176.600 -0.006 0.000 0.955 11 K CA -2.246 54.040 56.287 -0.002 0.000 0.817 11 K CB 4.110 36.608 32.500 -0.003 0.000 1.208 11 K HN 0.424 8.672 8.250 -0.002 0.000 0.432 12 A N 0.264 123.080 122.820 -0.007 0.000 2.455 12 A HA 0.313 4.621 4.320 -0.020 0.000 0.300 12 A C -2.807 174.767 177.584 -0.018 0.000 1.040 12 A CA -0.885 51.143 52.037 -0.015 0.000 0.697 12 A CB 3.493 22.484 19.000 -0.014 0.000 1.265 12 A HN 0.120 8.268 8.150 -0.003 0.000 0.407 13 R N 3.454 123.935 120.500 -0.031 0.000 2.346 13 R HA 0.290 4.616 4.340 -0.023 0.000 0.311 13 R C -1.486 174.782 176.300 -0.054 0.000 0.983 13 R CA -2.035 54.043 56.100 -0.037 0.000 0.880 13 R CB 2.078 32.351 30.300 -0.045 0.000 1.100 13 R HN -0.273 7.975 8.270 -0.037 0.000 0.453 14 V N 6.753 126.644 119.914 -0.038 0.000 2.470 14 V HA -0.125 3.972 4.120 -0.038 0.000 0.276 14 V C 0.259 176.281 176.094 -0.120 0.000 1.040 14 V CA 1.440 63.716 62.300 -0.039 0.000 1.008 14 V CB -0.062 31.777 31.823 0.028 0.000 0.990 14 V HN -0.267 7.911 8.190 -0.021 0.000 0.477 15 M N 7.915 127.357 119.600 -0.264 0.000 2.357 15 M HA -0.095 4.152 4.480 -0.390 0.000 0.266 15 M C -0.058 175.850 176.300 -0.653 0.000 1.095 15 M CA 2.831 57.785 55.300 -0.577 0.000 1.156 15 M CB 0.674 32.700 32.600 -0.958 0.000 1.365 15 M HN 0.013 8.166 8.290 -0.228 0.000 0.447 16 Y N -3.486 116.835 120.300 0.034 0.000 2.477 16 Y HA 0.130 4.705 4.550 0.042 0.000 0.347 16 Y C -1.839 174.174 175.900 0.188 0.000 0.981 16 Y CA -1.813 56.328 58.100 0.067 0.000 1.033 16 Y CB 2.263 40.709 38.460 -0.024 0.000 1.245 16 Y HN -0.828 7.351 8.280 -0.169 0.000 0.455 17 D N 2.539 123.123 120.400 0.307 0.000 2.368 17 D HA -0.177 4.645 4.640 0.214 -0.053 0.268 17 D C -1.276 175.235 176.300 0.350 0.000 1.298 17 D CA 1.071 55.221 54.000 0.250 0.000 0.938 17 D CB -0.298 40.594 40.800 0.154 0.000 1.101 17 D HN 0.067 8.602 8.370 0.274 0.000 0.509 18 F N 4.951 124.999 119.950 0.163 0.000 2.458 18 F HA 0.222 4.834 4.527 0.141 0.000 0.330 18 F C -2.040 173.772 175.800 0.020 0.000 1.082 18 F CA -1.147 56.904 58.000 0.086 0.000 0.995 18 F CB 3.331 42.291 39.000 -0.066 0.000 1.170 18 F HN -0.724 7.798 8.300 0.370 0.000 0.478 19 A N 4.458 126.753 122.820 -0.875 0.000 2.355 19 A HA 0.159 4.262 4.320 -0.361 0.000 0.317 19 A C -2.391 174.669 177.584 -0.873 0.000 1.094 19 A CA -1.518 50.145 52.037 -0.622 0.000 0.764 19 A CB 2.738 21.544 19.000 -0.323 0.000 1.230 19 A HN 0.169 7.578 8.150 -1.235 0.000 0.448 20 A N 3.097 125.658 122.820 -0.432 0.000 2.304 20 A HA 0.233 4.360 4.320 -0.321 0.000 0.323 20 A C -0.719 176.779 177.584 -0.143 0.000 1.195 20 A CA -0.862 51.024 52.037 -0.251 0.000 0.826 20 A CB 1.260 20.220 19.000 -0.067 0.000 1.184 20 A HN -0.034 7.950 8.150 -0.276 0.000 0.496 21 E N 3.216 123.357 120.200 -0.100 0.000 2.436 21 E HA -0.053 4.254 4.350 -0.071 0.000 0.262 21 E C -1.748 174.830 176.600 -0.037 0.000 1.063 21 E CA -2.044 54.321 56.400 -0.059 0.000 0.944 21 E CB 0.058 29.738 29.700 -0.032 0.000 0.950 21 E HN 0.170 8.476 8.360 -0.090 0.000 0.444 22 P HA -0.102 4.305 4.420 -0.021 0.000 0.271 22 P C 0.318 177.610 177.300 -0.014 0.000 1.226 22 P CA 0.426 63.513 63.100 -0.021 0.000 0.765 22 P CB -0.106 31.582 31.700 -0.020 0.000 0.835 23 G N 3.877 112.671 108.800 -0.010 0.000 2.256 23 G HA2 -0.343 3.614 3.960 -0.006 0.000 0.272 23 G HA3 -0.343 3.613 3.960 -0.008 0.000 0.272 23 G C -1.115 173.781 174.900 -0.007 0.000 1.076 23 G CA 0.053 45.149 45.100 -0.007 0.000 0.882 23 G HN 0.584 8.868 8.290 -0.010 0.000 0.497 24 N N -0.807 117.891 118.700 -0.003 0.000 2.469 24 N HA 0.098 4.834 4.740 -0.007 0.000 0.286 24 N C -0.944 174.570 175.510 0.006 0.000 1.275 24 N CA -1.804 51.246 53.050 -0.001 0.000 0.790 24 N CB 1.493 39.982 38.487 0.005 0.000 1.446 24 N HN -0.572 7.806 8.380 -0.002 0.000 0.501 25 N N -1.501 117.200 118.700 0.001 0.000 2.375 25 N HA -0.012 4.733 4.740 0.008 0.000 0.220 25 N C -1.126 174.407 175.510 0.039 0.000 1.170 25 N CA 0.342 53.394 53.050 0.004 0.000 0.833 25 N CB 0.066 38.537 38.487 -0.027 0.000 1.069 25 N HN 0.305 8.679 8.380 -0.010 0.000 0.479 26 E N -1.285 118.956 120.200 0.069 0.000 2.263 26 E HA 0.306 5.006 4.350 0.176 -0.245 0.264 26 E C -1.566 175.104 176.600 0.117 0.000 0.923 26 E CA -1.429 55.057 56.400 0.145 0.000 0.802 26 E CB 3.346 33.175 29.700 0.215 0.000 1.228 26 E HN -0.734 7.739 8.360 0.048 -0.085 0.417 27 L N 1.242 122.560 121.223 0.159 0.000 2.334 27 L HA 0.283 4.666 4.340 0.072 0.000 0.273 27 L C -0.740 176.203 176.870 0.122 0.000 1.013 27 L CA -1.475 53.433 54.840 0.113 0.000 0.816 27 L CB 3.071 45.193 42.059 0.105 0.000 1.278 27 L HN 0.093 8.458 8.230 0.225 0.000 0.431 28 T N 5.484 120.071 114.554 0.055 0.000 2.767 28 T HA 0.174 4.518 4.350 -0.010 0.000 0.288 28 T C -0.623 174.114 174.700 0.060 0.000 0.963 28 T CA -0.306 61.805 62.100 0.019 0.000 1.019 28 T CB 0.032 68.880 68.868 -0.033 0.000 0.923 28 T HN 0.070 8.334 8.240 0.041 0.000 0.468 29 V N 0.793 120.769 119.914 0.103 0.000 3.158 29 V HA 0.746 4.909 4.120 0.071 0.000 0.311 29 V C -1.900 174.259 176.094 0.108 0.000 1.181 29 V CA -2.820 59.542 62.300 0.104 0.000 1.054 29 V CB 3.496 35.393 31.823 0.124 0.000 1.085 29 V HN -0.047 8.222 8.190 0.131 0.000 0.446 30 T N -5.066 109.541 114.554 0.088 0.000 2.896 30 T HA 0.191 4.608 4.350 0.111 0.000 0.297 30 T C -1.027 173.717 174.700 0.074 0.000 1.108 30 T CA -2.647 59.504 62.100 0.085 0.000 1.004 30 T CB 2.708 71.609 68.868 0.055 0.000 1.159 30 T HN -0.195 8.089 8.240 0.072 0.000 0.499 31 E N 4.296 124.542 120.200 0.076 0.000 2.465 31 E HA -0.621 3.903 4.350 0.023 -0.161 0.260 31 E C 1.041 177.651 176.600 0.017 0.000 0.980 31 E CA 1.758 58.182 56.400 0.040 0.000 0.927 31 E CB -0.323 29.407 29.700 0.050 0.000 0.934 31 E HN 0.005 8.731 8.360 0.093 -0.310 0.459 32 G N 7.077 115.874 108.800 -0.006 0.000 2.268 32 G HA2 -0.521 3.427 3.960 -0.020 0.000 0.240 32 G HA3 -0.521 3.438 3.960 -0.002 0.000 0.240 32 G C -0.862 174.038 174.900 -0.000 0.000 1.010 32 G CA -0.093 45.002 45.100 -0.008 0.000 0.618 32 G HN 0.534 8.810 8.290 -0.023 0.000 0.516 33 E N 1.994 122.200 120.200 0.011 0.000 2.344 33 E HA 0.019 4.376 4.350 0.011 0.000 0.270 33 E C -0.816 175.791 176.600 0.011 0.000 1.021 33 E CA -0.499 55.910 56.400 0.015 0.000 0.887 33 E CB 0.628 30.343 29.700 0.026 0.000 0.997 33 E HN -0.414 7.748 8.360 0.018 0.210 0.429 34 I N 3.985 124.560 120.570 0.008 0.000 2.525 34 I HA 0.513 4.840 4.170 0.004 -0.154 0.301 34 I C 0.206 176.330 176.117 0.011 0.000 0.992 34 I CA -2.040 59.263 61.300 0.006 0.000 1.162 34 I CB 1.526 39.526 38.000 0.001 0.000 1.332 34 I HN 0.086 8.301 8.210 0.008 0.000 0.458 35 I N -2.419 118.158 120.570 0.012 0.000 3.343 35 I HA 0.478 4.657 4.170 0.015 0.000 0.315 35 I C -1.841 174.283 176.117 0.013 0.000 1.153 35 I CA -2.098 59.212 61.300 0.016 0.000 0.952 35 I CB 2.816 40.831 38.000 0.024 0.000 1.287 35 I HN -0.282 7.933 8.210 0.008 0.000 0.472 36 T N 2.731 117.294 114.554 0.015 0.000 2.767 36 T HA 0.292 4.649 4.350 0.010 0.000 0.288 36 T C -0.589 174.121 174.700 0.017 0.000 0.963 36 T CA 0.494 62.602 62.100 0.013 0.000 1.019 36 T CB 0.876 69.751 68.868 0.013 0.000 0.923 36 T HN -0.272 7.979 8.240 0.018 0.000 0.468 37 V N 8.708 128.630 119.914 0.014 0.000 2.461 37 V HA -0.080 4.053 4.120 0.022 0.000 0.275 37 V C 0.114 176.219 176.094 0.018 0.000 1.047 37 V CA 0.599 62.909 62.300 0.017 0.000 0.955 37 V CB 0.011 31.841 31.823 0.013 0.000 0.988 37 V HN 0.076 8.273 8.190 0.011 0.000 0.471 38 T N 6.208 120.776 114.554 0.023 0.000 3.085 38 T HA 0.107 4.467 4.350 0.017 0.000 0.241 38 T C 0.328 175.042 174.700 0.024 0.000 0.988 38 T CA 0.179 62.292 62.100 0.021 0.000 1.117 38 T CB 1.435 70.316 68.868 0.022 0.000 0.978 38 T HN 0.535 8.792 8.240 0.028 0.000 0.454 39 N N 1.502 120.221 118.700 0.031 0.000 2.804 39 N HA 0.430 5.188 4.740 0.029 0.000 0.251 39 N C -1.498 174.039 175.510 0.044 0.000 1.250 39 N CA -2.549 50.522 53.050 0.035 0.000 0.820 39 N CB 1.103 39.613 38.487 0.037 0.000 1.156 39 N HN -0.523 7.878 8.380 0.035 0.000 0.512 40 P HA 0.010 4.452 4.420 0.037 0.000 0.226 40 P C -0.928 176.399 177.300 0.045 0.000 1.153 40 P CA 1.187 64.308 63.100 0.035 0.000 0.777 40 P CB 0.392 32.105 31.700 0.021 0.000 0.794 41 N N -1.060 117.666 118.700 0.045 0.000 2.898 41 N HA 0.124 4.899 4.740 0.058 0.000 0.245 41 N C -0.337 175.206 175.510 0.055 0.000 1.185 41 N CA -0.890 52.190 53.050 0.049 0.000 0.879 41 N CB -0.361 38.147 38.487 0.034 0.000 1.157 41 N HN -0.707 7.760 8.380 0.039 -0.064 0.503 42 V N 0.586 120.548 119.914 0.080 0.000 2.300 42 V HA -0.047 4.101 4.120 0.047 0.000 0.241 42 V C 0.762 176.887 176.094 0.051 0.000 1.034 42 V CA 1.911 64.252 62.300 0.068 0.000 1.021 42 V CB 0.606 32.488 31.823 0.098 0.000 0.662 42 V HN -0.263 7.991 8.190 0.106 0.000 0.458 43 G N -0.641 108.206 108.800 0.079 0.000 2.145 43 G HA2 -0.097 3.896 3.960 0.056 0.000 0.174 43 G HA3 -0.097 3.877 3.960 0.024 0.000 0.174 43 G C -0.032 174.917 174.900 0.081 0.000 1.726 43 G CA 0.143 45.277 45.100 0.056 0.000 1.080 43 G HN -0.426 7.941 8.290 0.128 0.000 0.606 44 G N 1.395 110.269 108.800 0.125 0.000 2.296 44 G HA2 -0.210 3.821 3.960 0.119 0.000 0.188 44 G HA3 -0.210 3.852 3.960 0.171 0.000 0.188 44 G C 0.418 175.479 174.900 0.269 0.000 1.000 44 G CA -0.261 44.943 45.100 0.173 0.000 0.672 44 G HN 0.212 8.566 8.290 0.107 0.000 0.483 45 G N -1.544 107.422 108.800 0.277 0.000 2.189 45 G HA2 -0.185 3.827 3.960 0.088 0.000 0.113 45 G HA3 -0.185 3.837 3.960 0.104 0.000 0.113 45 G C -2.186 172.772 174.900 0.097 0.000 1.038 45 G CA -0.400 44.796 45.100 0.160 0.000 0.704 45 G HN -0.349 8.032 8.290 0.248 0.058 0.490 46 W N -2.029 119.265 121.300 -0.009 0.000 2.929 46 W HA 0.520 5.248 4.660 -0.027 -0.084 0.345 46 W C -2.009 174.502 176.519 -0.013 0.000 1.151 46 W CA -1.663 55.671 57.345 -0.019 0.000 1.111 46 W CB 2.881 32.329 29.460 -0.021 0.000 1.449 46 W HN -0.674 7.745 8.180 0.397 0.000 0.572 47 L N -6.727 114.623 121.223 0.212 0.000 2.424 47 L HA 0.964 5.571 4.340 0.118 -0.196 0.258 47 L C -2.095 174.850 176.870 0.125 0.000 0.995 47 L CA -1.393 53.520 54.840 0.122 0.000 0.821 47 L CB 4.146 46.236 42.059 0.052 0.000 1.383 47 L HN 0.616 8.980 8.230 0.225 0.000 0.410 48 E N 1.264 121.517 120.200 0.089 0.000 2.133 48 E HA 0.635 5.227 4.350 0.096 -0.184 0.274 48 E C -0.847 175.786 176.600 0.056 0.000 0.930 48 E CA -1.826 54.620 56.400 0.077 0.000 0.770 48 E CB 3.186 32.922 29.700 0.060 0.000 1.104 48 E HN 0.575 8.841 8.360 0.074 0.138 0.403 49 G N 3.922 112.755 108.800 0.057 0.000 2.481 49 G HA2 0.679 4.787 3.960 0.035 0.000 0.315 49 G HA3 0.679 4.664 3.960 0.042 0.000 0.315 49 G C -3.008 171.916 174.900 0.040 0.000 1.231 49 G CA -1.247 43.879 45.100 0.043 0.000 0.968 49 G HN 0.086 8.418 8.290 0.070 0.000 0.482 50 K N 0.225 120.644 120.400 0.031 0.000 2.203 50 K HA 1.015 5.563 4.320 0.030 -0.209 0.251 50 K C -1.055 175.560 176.600 0.025 0.000 0.944 50 K CA -2.334 53.969 56.287 0.027 0.000 0.829 50 K CB 3.840 36.353 32.500 0.021 0.000 1.125 50 K HN -0.042 8.225 8.250 0.028 0.000 0.430 51 N N 4.487 123.201 118.700 0.024 0.000 2.563 51 N HA 0.240 4.993 4.740 0.022 0.000 0.288 51 N C 1.386 176.906 175.510 0.016 0.000 1.246 51 N CA -2.366 50.697 53.050 0.021 0.000 0.946 51 N CB 1.036 39.537 38.487 0.023 0.000 1.213 51 N HN 0.164 8.558 8.380 0.024 0.000 0.578 52 N N 0.048 118.757 118.700 0.014 0.000 2.205 52 N HA -0.302 4.444 4.740 0.010 0.000 0.186 52 N C 1.092 176.608 175.510 0.010 0.000 1.015 52 N CA 2.741 55.798 53.050 0.011 0.000 0.862 52 N CB -0.677 37.816 38.487 0.010 0.000 0.986 52 N HN 0.456 8.845 8.380 0.015 0.000 0.429 53 K N -3.384 117.022 120.400 0.011 0.000 2.360 53 K HA -0.124 4.201 4.320 0.008 0.000 0.201 53 K C 0.235 176.841 176.600 0.009 0.000 1.046 53 K CA 0.396 56.688 56.287 0.009 0.000 0.945 53 K CB -0.158 32.347 32.500 0.009 0.000 0.750 53 K HN 0.008 8.246 8.250 0.012 0.019 0.464 54 G N -3.299 105.508 108.800 0.011 0.000 2.176 54 G HA2 -0.396 3.602 3.960 0.012 0.000 0.232 54 G HA3 -0.396 3.570 3.960 0.009 0.000 0.232 54 G C -0.340 174.568 174.900 0.013 0.000 0.986 54 G CA -0.174 44.933 45.100 0.011 0.000 0.643 54 G HN -0.188 7.996 8.290 0.013 0.114 0.522 55 E N 0.924 121.133 120.200 0.015 0.000 2.343 55 E HA 0.074 4.432 4.350 0.014 0.000 0.269 55 E C -1.077 175.537 176.600 0.022 0.000 1.047 55 E CA -0.601 55.809 56.400 0.016 0.000 0.874 55 E CB 1.235 30.944 29.700 0.016 0.000 1.033 55 E HN -0.181 8.266 8.360 0.014 -0.079 0.409 56 Q N 0.853 120.668 119.800 0.024 0.000 2.337 56 Q HA 0.693 5.248 4.340 0.035 -0.194 0.266 56 Q C -0.577 175.446 176.000 0.038 0.000 1.023 56 Q CA -1.323 54.498 55.803 0.031 0.000 0.829 56 Q CB 4.104 32.858 28.738 0.026 0.000 1.306 56 Q HN 0.257 8.539 8.270 0.020 0.000 0.449 57 G N -0.044 108.789 108.800 0.055 0.000 2.690 57 G HA2 0.648 4.642 3.960 0.057 0.000 0.291 57 G HA3 0.648 4.637 3.960 0.078 0.018 0.291 57 G C -3.002 171.961 174.900 0.106 0.000 1.403 57 G CA -0.766 44.377 45.100 0.072 0.000 0.864 57 G HN 0.174 8.498 8.290 0.058 0.000 0.480 58 L N -0.269 121.036 121.223 0.136 0.000 2.371 58 L HA 0.424 5.025 4.340 0.196 -0.143 0.272 58 L C -0.545 176.522 176.870 0.328 0.000 1.124 58 L CA 0.168 55.142 54.840 0.223 0.000 0.816 58 L CB 1.019 43.184 42.059 0.176 0.000 1.129 58 L HN 0.380 8.547 8.230 0.112 0.130 0.448 59 V N 1.174 121.266 119.914 0.297 0.000 2.760 59 V HA 0.468 4.617 4.120 0.048 0.000 0.309 59 V C -2.498 173.437 176.094 -0.266 0.000 1.077 59 V CA -4.233 58.095 62.300 0.047 0.000 0.910 59 V CB 3.654 35.478 31.823 0.001 0.000 1.008 59 V HN 0.955 9.320 8.190 0.291 0.000 0.424 60 P HA 0.305 3.656 4.420 -1.782 0.000 0.270 60 P C 0.973 177.957 177.300 -0.527 0.000 1.242 60 P CA -0.474 61.912 63.100 -1.190 0.000 0.768 60 P CB -0.021 30.905 31.700 -1.290 0.000 0.820 61 T N 1.401 115.705 114.554 -0.416 0.000 2.897 61 T HA -0.364 3.899 4.350 -0.145 0.000 0.271 61 T C 0.727 175.343 174.700 -0.140 0.000 1.084 61 T CA 2.974 64.957 62.100 -0.197 0.000 1.123 61 T CB -0.747 68.040 68.868 -0.135 0.000 0.865 61 T HN -0.011 7.903 8.240 -0.544 0.000 0.496 62 D N -0.449 119.857 120.400 -0.155 0.000 2.269 62 D HA -0.246 4.345 4.640 -0.082 0.000 0.208 62 D C 0.260 176.536 176.300 -0.040 0.000 0.963 62 D CA 2.612 56.561 54.000 -0.084 0.000 0.864 62 D CB -0.830 39.911 40.800 -0.097 0.000 0.936 62 D HN 0.265 8.422 8.370 -0.269 0.051 0.505 63 Y N -3.907 116.274 120.300 -0.199 0.000 2.397 63 Y HA -0.044 4.583 4.550 0.129 0.000 0.292 63 Y C -0.518 175.297 175.900 -0.143 0.000 1.115 63 Y CA 1.915 59.957 58.100 -0.098 0.000 1.208 63 Y CB 1.572 39.889 38.460 -0.239 0.000 1.046 63 Y HN -0.161 8.013 8.280 0.104 0.168 0.552 64 V N -6.405 113.504 119.914 -0.009 0.000 2.604 64 V HA 0.529 4.699 4.120 -0.088 -0.102 0.305 64 V C -1.449 174.602 176.094 -0.072 0.000 1.043 64 V CA -2.570 59.696 62.300 -0.057 0.000 0.888 64 V CB 3.027 34.831 31.823 -0.032 0.000 0.995 64 V HN -0.902 7.189 8.190 -0.022 0.086 0.429 65 E N 6.878 127.028 120.200 -0.082 0.000 2.073 65 E HA 0.357 4.671 4.350 -0.061 0.000 0.269 65 E C -0.202 176.369 176.600 -0.049 0.000 0.917 65 E CA -2.438 53.922 56.400 -0.067 0.000 0.757 65 E CB 1.251 30.904 29.700 -0.077 0.000 1.111 65 E HN -0.349 7.953 8.360 -0.098 0.000 0.410 66 I N 5.579 126.127 120.570 -0.037 0.000 2.919 66 I HA -0.370 3.878 4.170 -0.023 -0.092 0.303 66 I C 0.343 176.445 176.117 -0.024 0.000 1.221 66 I CA 1.911 63.196 61.300 -0.025 0.000 1.444 66 I CB 0.213 38.203 38.000 -0.017 0.000 1.331 66 I HN 0.394 8.582 8.210 -0.037 0.000 0.572 67 L N 6.715 127.927 121.223 -0.020 0.000 2.322 67 L HA 0.512 4.839 4.340 -0.021 0.000 0.279 67 L C -1.360 175.502 176.870 -0.012 0.000 1.036 67 L CA -2.905 51.925 54.840 -0.018 0.000 0.807 67 L CB 0.208 42.256 42.059 -0.018 0.000 1.226 67 L HN 0.349 8.462 8.230 -0.017 0.107 0.433 68 P HA 0.120 4.536 4.420 -0.006 0.000 0.273 68 P C -1.138 176.159 177.300 -0.005 0.000 1.250 68 P CA -0.538 62.557 63.100 -0.007 0.000 0.793 68 P CB 0.575 32.271 31.700 -0.007 0.000 1.011 69 N N 0.318 119.016 118.700 -0.003 0.000 2.592 69 N HA 0.195 4.933 4.740 -0.003 0.000 0.292 69 N C -1.082 174.428 175.510 -0.001 0.000 1.260 69 N CA -1.350 51.699 53.050 -0.002 0.000 0.910 69 N CB 1.277 39.764 38.487 -0.000 0.000 1.257 69 N HN -0.031 8.348 8.380 -0.002 0.000 0.569 70 D N 1.097 121.497 120.400 -0.001 0.000 2.359 70 D HA -0.088 4.552 4.640 -0.001 0.000 0.273 70 D C 0.488 176.790 176.300 0.003 0.000 1.362 70 D CA 0.418 54.418 54.000 0.000 0.000 1.010 70 D CB 0.365 41.165 40.800 -0.001 0.000 1.090 70 D HN 0.211 8.581 8.370 -0.001 0.000 0.521 71 G N 0.441 109.243 108.800 0.004 0.000 2.503 71 G HA2 -0.034 3.930 3.960 0.007 0.000 0.257 71 G HA3 -0.034 3.930 3.960 0.007 0.000 0.257 71 G C -1.378 173.528 174.900 0.010 0.000 1.214 71 G CA -0.740 44.364 45.100 0.007 0.000 0.839 71 G HN -0.318 7.974 8.290 0.002 0.000 0.559 72 K N 2.567 122.975 120.400 0.014 0.000 2.397 72 K HA -0.302 4.029 4.320 0.019 0.000 0.263 72 K C -0.316 176.298 176.600 0.024 0.000 1.143 72 K CA 0.657 56.957 56.287 0.021 0.000 1.207 72 K CB 0.139 32.656 32.500 0.027 0.000 0.804 72 K HN 0.360 8.618 8.250 0.013 0.000 0.494 73 D N 5.729 126.140 120.400 0.019 0.000 2.423 73 D HA -0.055 4.593 4.640 0.014 0.000 0.238 73 D C -0.777 175.545 176.300 0.037 0.000 1.142 73 D CA -1.003 53.007 54.000 0.016 0.000 0.884 73 D CB 0.528 41.327 40.800 -0.002 0.000 1.199 73 D HN 0.058 8.437 8.370 0.015 0.000 0.438 74 P HA -0.039 4.440 4.420 0.097 0.000 0.272 74 P C -1.134 176.225 177.300 0.098 0.000 1.223 74 P CA -0.366 62.780 63.100 0.076 0.000 0.784 74 P CB 0.650 32.383 31.700 0.056 0.000 0.923 75 F N 1.196 121.145 119.950 -0.001 0.000 2.527 75 F HA -0.152 4.374 4.527 -0.001 0.000 0.316 75 F C 0.417 176.216 175.800 -0.001 0.000 1.258 75 F CA 0.330 58.329 58.000 -0.001 0.000 1.314 75 F CB 1.003 40.003 39.000 -0.001 0.000 1.200 75 F HN -0.236 8.235 8.300 0.286 0.000 0.577 76 S N 1.369 116.906 115.700 -0.271 0.000 2.811 76 S HA -0.190 4.189 4.470 -0.151 0.000 0.325 76 S C -0.258 174.383 174.600 0.068 0.000 1.224 76 S CA 0.816 58.948 58.200 -0.112 0.000 1.125 76 S CB -0.269 62.847 63.200 -0.139 0.000 0.867 76 S HN 0.073 7.686 8.310 -1.162 0.000 0.512 77 C N 0.000 119.317 119.300 0.029 0.000 0.000 77 C HA 0.000 4.499 4.460 0.066 0.000 0.000 77 C CA 0.000 59.044 59.018 0.042 0.000 0.000 77 C CB 0.000 27.753 27.740 0.021 0.000 0.000 77 C HN 0.000 8.225 8.230 -0.008 0.000 0.000