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 2l3c_18_A DATA FIRST_RESID 1 DATA SEQUENCE PGPVLPKNAL MQLNEIKPGL QYMLLSQTGP VHAPLFVMSV EVNGQVFEGS DATA SEQUENCE GPTKKKAKLH AAEKALRSFV QFPN 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 P HA 0.000 4.422 4.420 0.003 0.000 0.000 1 P C 0.000 177.301 177.300 0.001 0.000 0.000 1 P CA 0.000 63.101 63.100 0.001 0.000 0.000 1 P CB 0.000 31.703 31.700 0.005 0.000 0.000 2 G N -0.164 108.642 108.800 0.010 0.000 2.342 2 G HA2 0.481 4.457 3.960 0.026 0.000 0.297 2 G HA3 0.481 4.450 3.960 0.015 0.000 0.297 2 G C -2.528 172.386 174.900 0.024 0.000 1.313 2 G CA -0.295 44.817 45.100 0.019 0.000 0.830 2 G HN 0.477 8.774 8.290 0.012 0.000 0.506 3 P HA 0.090 4.525 4.420 0.024 0.000 0.245 3 P C 0.069 177.379 177.300 0.016 0.000 1.212 3 P CA 0.471 63.586 63.100 0.025 0.000 0.774 3 P CB 0.388 32.108 31.700 0.032 0.000 0.999 4 V N -5.379 114.543 119.914 0.013 0.000 2.167 4 V HA -0.369 3.756 4.120 0.007 0.000 0.105 4 V C -1.382 174.716 176.094 0.006 0.000 0.454 4 V CA 1.188 63.493 62.300 0.008 0.000 1.344 4 V CB -1.043 30.784 31.823 0.006 0.000 1.586 4 V HN -0.106 7.999 8.190 0.015 0.094 0.935 5 L N -2.599 118.629 121.223 0.008 0.000 2.400 5 L HA 0.424 4.765 4.340 0.003 0.000 0.261 5 L C -1.810 175.065 176.870 0.008 0.000 1.554 5 L CA -1.723 53.121 54.840 0.006 0.000 0.774 5 L CB 0.586 42.648 42.059 0.004 0.000 0.964 5 L HN -0.549 7.584 8.230 0.013 0.104 0.524 6 P HA -0.242 4.191 4.420 0.023 0.000 0.217 6 P C 0.893 178.198 177.300 0.008 0.000 1.148 6 P CA 2.396 65.504 63.100 0.013 0.000 0.834 6 P CB 0.068 31.773 31.700 0.009 0.000 0.783 7 K N -3.210 117.191 120.400 0.001 0.000 2.173 7 K HA -0.407 3.909 4.320 -0.006 0.000 0.207 7 K C 2.445 179.047 176.600 0.002 0.000 1.046 7 K CA 3.475 59.761 56.287 -0.002 0.000 0.929 7 K CB -0.650 31.847 32.500 -0.004 0.000 0.720 7 K HN 0.195 8.411 8.250 0.000 0.034 0.453 8 N N -0.885 117.818 118.700 0.005 0.000 2.013 8 N HA -0.330 4.412 4.740 0.002 0.000 0.195 8 N C 1.863 177.378 175.510 0.009 0.000 1.051 8 N CA 3.050 56.103 53.050 0.005 0.000 0.851 8 N CB -0.952 37.537 38.487 0.004 0.000 1.044 8 N HN -0.295 8.072 8.380 0.005 0.016 0.422 9 A N 1.417 124.246 122.820 0.015 0.000 1.883 9 A HA -0.271 4.059 4.320 0.016 0.000 0.217 9 A C 2.200 179.804 177.584 0.034 0.000 1.186 9 A CA 2.853 54.904 52.037 0.025 0.000 0.624 9 A CB -0.535 18.488 19.000 0.038 0.000 0.822 9 A HN -0.567 7.594 8.150 0.017 0.000 0.444 10 L N -1.969 119.269 121.223 0.024 0.000 1.955 10 L HA -0.367 3.989 4.340 0.027 0.000 0.213 10 L C 2.765 179.648 176.870 0.022 0.000 1.072 10 L CA 2.977 57.827 54.840 0.015 0.000 0.755 10 L CB -1.319 40.730 42.059 -0.015 0.000 0.888 10 L HN -0.175 8.065 8.230 0.017 0.000 0.432 11 M N -2.445 117.163 119.600 0.013 0.000 2.108 11 M HA -0.573 3.917 4.480 0.016 0.000 0.261 11 M C 2.270 178.584 176.300 0.024 0.000 1.066 11 M CA 4.214 59.523 55.300 0.015 0.000 1.107 11 M CB -0.469 32.135 32.600 0.007 0.000 1.356 11 M HN -0.177 8.117 8.290 0.007 0.000 0.406 12 Q N 0.134 119.946 119.800 0.020 0.000 2.030 12 Q HA -0.403 3.941 4.340 0.007 0.000 0.204 12 Q C 2.388 178.410 176.000 0.036 0.000 0.986 12 Q CA 3.390 59.201 55.803 0.014 0.000 0.843 12 Q CB 0.031 28.766 28.738 -0.004 0.000 0.904 12 Q HN 0.198 8.477 8.270 0.016 0.000 0.420 13 L N -0.910 120.352 121.223 0.066 0.000 2.012 13 L HA -0.376 4.049 4.340 0.143 0.000 0.210 13 L C 1.699 178.657 176.870 0.147 0.000 1.073 13 L CA 3.300 58.221 54.840 0.135 0.000 0.748 13 L CB -0.341 41.828 42.059 0.184 0.000 0.891 13 L HN -0.081 8.183 8.230 0.058 0.000 0.431 14 N N -1.892 116.867 118.700 0.099 0.000 2.104 14 N HA -0.454 4.344 4.740 0.096 0.000 0.190 14 N C 1.876 177.433 175.510 0.078 0.000 1.024 14 N CA 2.955 56.054 53.050 0.081 0.000 0.853 14 N CB -0.056 38.458 38.487 0.045 0.000 1.008 14 N HN -0.175 8.184 8.380 0.077 0.067 0.424 15 E N -0.809 119.429 120.200 0.063 0.000 2.012 15 E HA -0.283 4.094 4.350 0.044 0.000 0.197 15 E C 2.256 178.903 176.600 0.079 0.000 1.007 15 E CA 2.609 59.041 56.400 0.053 0.000 0.816 15 E CB 0.133 29.851 29.700 0.030 0.000 0.762 15 E HN -0.247 7.964 8.360 0.053 0.181 0.451 16 I N -6.819 113.812 120.570 0.101 0.000 2.567 16 I HA -0.240 4.002 4.170 0.120 0.000 0.257 16 I C 0.015 176.312 176.117 0.300 0.000 1.184 16 I CA 1.945 63.346 61.300 0.169 0.000 1.451 16 I CB 0.495 38.543 38.000 0.080 0.000 1.089 16 I HN -0.454 7.802 8.210 0.077 0.000 0.441 17 K N -0.679 119.864 120.400 0.239 0.000 2.954 17 K HA 0.502 4.905 4.320 0.139 0.000 0.171 17 K C -1.887 174.768 176.600 0.092 0.000 1.079 17 K CA -3.572 52.819 56.287 0.172 0.000 0.908 17 K CB -0.385 32.231 32.500 0.194 0.000 1.142 17 K HN -0.379 7.797 8.250 0.183 0.184 0.613 18 P HA -0.126 4.323 4.420 0.048 0.000 0.223 18 P C -0.814 176.507 177.300 0.034 0.000 1.140 18 P CA 0.807 63.935 63.100 0.046 0.000 0.783 18 P CB 0.248 31.970 31.700 0.038 0.000 0.759 19 G N -3.233 105.583 108.800 0.026 0.000 2.635 19 G HA2 0.074 4.052 3.960 0.031 0.000 0.295 19 G HA3 0.074 4.040 3.960 0.011 0.000 0.295 19 G C -2.888 172.009 174.900 -0.004 0.000 1.359 19 G CA -0.155 44.956 45.100 0.018 0.000 1.232 19 G HN -0.437 7.796 8.290 0.021 0.070 0.597 20 L N -1.513 119.721 121.223 0.017 0.000 2.816 20 L HA 0.448 4.760 4.340 -0.047 0.000 0.262 20 L C -2.454 174.443 176.870 0.045 0.000 1.106 20 L CA -1.865 52.971 54.840 -0.007 0.000 0.973 20 L CB 1.083 43.117 42.059 -0.043 0.000 1.570 20 L HN -0.324 7.935 8.230 0.049 0.000 0.379 21 Q N -1.553 118.259 119.800 0.020 0.000 2.356 21 Q HA 0.382 4.792 4.340 0.117 0.000 0.270 21 Q C -1.605 174.418 176.000 0.038 0.000 1.058 21 Q CA -1.088 54.751 55.803 0.059 0.000 0.802 21 Q CB 3.773 32.520 28.738 0.014 0.000 1.303 21 Q HN -0.014 8.230 8.270 -0.043 0.000 0.444 22 Y N 3.054 123.366 120.300 0.020 0.000 2.360 22 Y HA 0.396 5.106 4.550 0.042 -0.135 0.337 22 Y C 0.007 175.926 175.900 0.031 0.000 1.039 22 Y CA -0.451 57.669 58.100 0.033 0.000 1.109 22 Y CB 1.852 40.333 38.460 0.035 0.000 1.201 22 Y HN 0.392 8.855 8.280 0.305 0.000 0.458 23 M N 2.800 122.469 119.600 0.115 0.000 2.457 23 M HA 0.448 4.992 4.480 0.106 0.000 0.300 23 M C -2.651 173.713 176.300 0.107 0.000 1.141 23 M CA -0.830 54.525 55.300 0.091 0.000 0.901 23 M CB 3.997 36.620 32.600 0.038 0.000 1.687 23 M HN 0.868 9.179 8.290 0.035 0.000 0.449 24 L N 3.886 125.176 121.223 0.111 0.000 2.295 24 L HA 0.424 4.860 4.340 0.160 0.000 0.285 24 L C -2.090 174.839 176.870 0.098 0.000 1.035 24 L CA -0.906 54.016 54.840 0.136 0.000 0.806 24 L CB 1.253 43.411 42.059 0.165 0.000 1.214 24 L HN 0.423 8.711 8.230 0.097 0.000 0.426 25 L N 4.332 125.612 121.223 0.095 0.000 2.235 25 L HA 0.409 4.766 4.340 0.028 0.000 0.260 25 L C -0.437 176.455 176.870 0.036 0.000 1.025 25 L CA -2.373 52.496 54.840 0.048 0.000 0.836 25 L CB 2.843 44.922 42.059 0.033 0.000 1.395 25 L HN 0.779 8.984 8.230 0.126 0.100 0.443 26 S N -0.981 114.703 115.700 -0.026 0.000 3.456 26 S HA -0.428 3.972 4.470 -0.116 0.000 0.681 26 S C -0.502 173.917 174.600 -0.302 0.000 1.716 26 S CA 1.458 59.591 58.200 -0.113 0.000 1.440 26 S CB 0.497 63.647 63.200 -0.084 0.000 0.469 26 S HN 0.223 8.521 8.310 -0.020 0.000 0.599 27 Q N 2.618 122.163 119.800 -0.425 0.000 3.943 27 Q HA 0.108 3.851 4.340 -1.215 -0.132 0.143 27 Q C -2.052 173.702 176.000 -0.410 0.000 0.840 27 Q CA 0.452 55.806 55.803 -0.749 0.000 1.000 27 Q CB 0.410 28.702 28.738 -0.743 0.000 1.524 27 Q HN 0.267 8.370 8.270 -0.278 0.000 0.534 28 T N 3.541 117.906 114.554 -0.315 0.000 2.942 28 T HA 0.346 4.593 4.350 -0.172 0.000 0.327 28 T C -2.307 172.307 174.700 -0.144 0.000 1.360 28 T CA -1.116 60.873 62.100 -0.185 0.000 1.055 28 T CB 1.659 70.446 68.868 -0.134 0.000 1.261 28 T HN -0.022 8.017 8.240 -0.336 0.000 0.485 29 G N 4.450 113.179 108.800 -0.119 0.000 2.327 29 G HA2 0.008 3.906 3.960 -0.104 0.000 0.291 29 G HA3 0.008 4.070 3.960 -0.116 -0.171 0.291 29 G C -2.727 172.084 174.900 -0.149 0.000 1.290 29 G CA 0.555 45.584 45.100 -0.119 0.000 0.857 29 G HN -0.070 8.153 8.290 -0.112 0.000 0.520 30 P HA 0.050 4.341 4.420 -0.216 0.000 0.242 30 P C -0.541 176.546 177.300 -0.354 0.000 1.198 30 P CA 0.504 63.390 63.100 -0.357 0.000 0.756 30 P CB 0.062 31.355 31.700 -0.679 0.000 0.911 31 V N -5.754 114.039 119.914 -0.202 0.000 1.476 31 V HA -0.467 3.627 4.120 -0.043 0.000 0.075 31 V C -0.230 175.866 176.094 0.003 0.000 1.848 31 V CA 1.747 64.005 62.300 -0.069 0.000 2.626 31 V CB -0.228 31.588 31.823 -0.011 0.000 1.502 31 V HN -0.253 7.676 8.190 -0.174 0.156 0.986 32 H N -4.028 115.060 119.070 0.030 0.000 3.233 32 H HA 0.036 4.617 4.556 0.041 0.000 0.263 32 H C -1.297 174.054 175.328 0.039 0.000 1.168 32 H CA -0.065 56.004 56.048 0.034 0.000 1.159 32 H CB 1.834 31.610 29.762 0.023 0.000 1.593 32 H HN -0.259 7.565 8.280 -0.571 0.113 0.580 33 A N 2.000 124.784 122.820 -0.060 0.000 3.317 33 A HA 0.249 4.627 4.320 0.096 0.000 0.307 33 A C -2.285 175.295 177.584 -0.006 0.000 1.003 33 A CA -1.932 50.119 52.037 0.024 0.000 0.882 33 A CB -0.217 18.799 19.000 0.028 0.000 1.136 33 A HN -0.021 7.945 8.150 -0.307 0.000 0.488 34 P HA 0.063 4.561 4.420 -0.055 -0.112 0.276 34 P C -2.228 175.123 177.300 0.084 0.000 1.230 34 P CA -0.598 62.527 63.100 0.041 0.000 0.776 34 P CB 0.934 32.733 31.700 0.164 0.000 0.888 35 L N 3.393 124.585 121.223 -0.052 0.000 2.265 35 L HA 0.321 4.727 4.340 0.109 0.000 0.289 35 L C -1.737 175.064 176.870 -0.116 0.000 1.033 35 L CA -1.197 53.640 54.840 -0.005 0.000 0.814 35 L CB 1.189 43.232 42.059 -0.027 0.000 1.203 35 L HN 0.391 8.420 8.230 -0.128 0.124 0.423 36 F N 6.444 126.403 119.950 0.015 0.000 2.495 36 F HA 0.397 5.096 4.527 0.022 -0.159 0.327 36 F C -1.127 174.695 175.800 0.037 0.000 1.103 36 F CA -1.693 56.322 58.000 0.025 0.000 0.949 36 F CB 3.612 42.631 39.000 0.030 0.000 1.142 36 F HN 0.555 9.062 8.300 0.344 0.000 0.457 37 V N -0.540 119.497 119.914 0.206 0.000 2.443 37 V HA 0.787 5.235 4.120 0.170 -0.226 0.293 37 V C -1.229 174.962 176.094 0.161 0.000 1.021 37 V CA -1.872 60.522 62.300 0.156 0.000 0.848 37 V CB 1.729 33.606 31.823 0.091 0.000 0.998 37 V HN 0.563 8.742 8.190 0.165 0.110 0.424 38 M N 7.693 127.400 119.600 0.178 0.000 2.300 38 M HA 0.555 5.263 4.480 0.168 -0.127 0.348 38 M C -0.982 175.391 176.300 0.122 0.000 1.151 38 M CA -0.539 54.869 55.300 0.181 0.000 1.046 38 M CB 2.692 35.444 32.600 0.252 0.000 1.647 38 M HN 0.480 8.882 8.290 0.186 0.000 0.451 39 S N 2.145 117.876 115.700 0.051 0.000 2.500 39 S HA 0.967 5.639 4.470 -0.001 -0.203 0.301 39 S C -1.540 172.952 174.600 -0.179 0.000 1.092 39 S CA -1.605 56.578 58.200 -0.027 0.000 1.030 39 S CB 3.014 66.205 63.200 -0.015 0.000 1.031 39 S HN 1.025 9.374 8.310 0.066 0.000 0.483 40 V N 3.877 123.623 119.914 -0.280 0.000 2.513 40 V HA 0.662 4.565 4.120 -0.638 -0.166 0.299 40 V C -2.424 173.553 176.094 -0.195 0.000 1.035 40 V CA -2.223 59.770 62.300 -0.510 0.000 0.889 40 V CB 3.852 35.149 31.823 -0.877 0.000 0.988 40 V HN 0.884 8.996 8.190 -0.130 0.000 0.440 41 E N 9.618 129.712 120.200 -0.177 0.000 2.145 41 E HA 0.763 5.295 4.350 -0.051 -0.213 0.270 41 E C -1.878 174.646 176.600 -0.127 0.000 0.906 41 E CA -1.793 54.548 56.400 -0.097 0.000 0.761 41 E CB 2.637 32.290 29.700 -0.079 0.000 1.116 41 E HN 0.959 9.076 8.360 -0.223 0.109 0.408 42 V N 6.707 126.538 119.914 -0.139 0.000 2.686 42 V HA 0.307 4.252 4.120 -0.292 0.000 0.306 42 V C -0.807 175.166 176.094 -0.201 0.000 1.065 42 V CA -1.991 60.130 62.300 -0.298 0.000 0.894 42 V CB 3.850 35.265 31.823 -0.681 0.000 1.004 42 V HN 0.839 8.997 8.190 -0.054 0.000 0.424 43 N N 7.623 126.213 118.700 -0.183 0.000 2.661 43 N HA -0.360 4.336 4.740 -0.073 0.000 0.249 43 N C 0.096 175.574 175.510 -0.054 0.000 1.142 43 N CA 1.129 54.128 53.050 -0.085 0.000 0.727 43 N CB -0.367 38.103 38.487 -0.028 0.000 1.099 43 N HN 0.886 9.140 8.380 -0.210 0.000 0.558 44 G N -6.718 102.045 108.800 -0.062 0.000 2.157 44 G HA2 -0.445 3.481 3.960 -0.057 0.000 0.248 44 G HA3 -0.445 3.481 3.960 -0.057 0.000 0.248 44 G C -1.101 173.765 174.900 -0.057 0.000 0.979 44 G CA -0.074 44.992 45.100 -0.057 0.000 0.650 44 G HN -0.059 8.139 8.290 -0.076 0.046 0.529 45 Q N 0.545 120.334 119.800 -0.019 0.000 2.271 45 Q HA 0.316 4.623 4.340 -0.053 0.000 0.258 45 Q C -1.429 174.616 176.000 0.076 0.000 0.936 45 Q CA -0.939 54.886 55.803 0.038 0.000 0.909 45 Q CB 2.310 31.173 28.738 0.208 0.000 1.253 45 Q HN 0.230 8.302 8.270 -0.014 0.189 0.440 46 V N 2.615 122.487 119.914 -0.070 0.000 2.588 46 V HA 0.874 5.289 4.120 0.050 -0.265 0.304 46 V C -0.851 175.084 176.094 -0.265 0.000 1.042 46 V CA -1.716 60.543 62.300 -0.069 0.000 0.877 46 V CB 2.028 33.783 31.823 -0.112 0.000 0.996 46 V HN 0.276 8.330 8.190 -0.226 0.000 0.425 47 F N 6.058 125.972 119.950 -0.060 0.000 2.540 47 F HA 0.307 4.820 4.527 -0.024 0.000 0.317 47 F C -1.680 174.097 175.800 -0.039 0.000 1.104 47 F CA -1.138 56.840 58.000 -0.037 0.000 0.913 47 F CB 4.269 43.256 39.000 -0.022 0.000 1.170 47 F HN 0.590 9.007 8.300 0.196 0.000 0.450 48 E N 3.386 123.648 120.200 0.105 0.000 2.183 48 E HA 0.520 5.083 4.350 0.078 -0.166 0.271 48 E C -1.357 175.332 176.600 0.148 0.000 0.919 48 E CA -1.890 54.562 56.400 0.087 0.000 0.781 48 E CB 3.429 33.148 29.700 0.032 0.000 1.140 48 E HN 0.488 8.895 8.360 0.078 0.000 0.402 49 G N 3.028 111.934 108.800 0.176 0.000 2.617 49 G HA2 0.452 4.608 3.960 0.326 0.000 0.306 49 G HA3 0.452 4.706 3.960 0.307 -0.110 0.306 49 G C -2.722 172.297 174.900 0.199 0.000 1.360 49 G CA -0.923 44.332 45.100 0.259 0.000 0.983 49 G HN 0.641 9.023 8.290 0.154 0.000 0.496 50 S N 2.346 118.144 115.700 0.163 0.000 2.429 50 S HA 0.902 5.644 4.470 0.130 -0.195 0.302 50 S C -0.592 174.049 174.600 0.067 0.000 1.115 50 S CA -1.750 56.514 58.200 0.108 0.000 1.095 50 S CB 1.557 64.802 63.200 0.075 0.000 0.987 50 S HN 0.222 8.646 8.310 0.190 0.000 0.474 51 G N 0.569 109.432 108.800 0.105 0.000 2.612 51 G HA2 0.527 4.504 3.960 0.028 0.000 0.298 51 G HA3 0.527 4.602 3.960 0.065 -0.075 0.298 51 G C -3.147 171.830 174.900 0.129 0.000 1.336 51 G CA -2.424 42.722 45.100 0.077 0.000 0.953 51 G HN 0.718 9.103 8.290 0.158 0.000 0.482 52 P HA 0.600 5.387 4.420 0.186 -0.255 0.276 52 P C -0.313 177.039 177.300 0.087 0.000 1.253 52 P CA -0.806 62.368 63.100 0.123 0.000 0.766 52 P CB 0.124 31.869 31.700 0.075 0.000 0.845 53 T N 5.446 120.079 114.554 0.132 0.000 0.541 53 T HA -0.452 3.536 4.350 -0.604 0.000 0.774 53 T C 0.850 175.321 174.700 -0.383 0.000 0.992 53 T CA 1.405 63.357 62.100 -0.247 0.000 4.077 53 T CB 0.645 69.429 68.868 -0.140 0.000 2.303 53 T HN -0.288 8.188 8.240 0.393 0.000 0.398 54 K N 1.460 121.463 120.400 -0.662 0.000 2.283 54 K HA -0.388 3.719 4.320 -0.355 0.000 0.202 54 K C 1.915 178.420 176.600 -0.158 0.000 1.048 54 K CA 3.291 59.325 56.287 -0.421 0.000 0.948 54 K CB -0.127 32.117 32.500 -0.426 0.000 0.742 54 K HN 0.386 8.160 8.250 -0.793 0.000 0.458 55 K N -0.816 119.504 120.400 -0.133 0.000 1.965 55 K HA -0.467 3.811 4.320 -0.070 0.000 0.218 55 K C 2.005 178.597 176.600 -0.014 0.000 1.048 55 K CA 4.039 60.286 56.287 -0.066 0.000 0.960 55 K CB -0.667 31.798 32.500 -0.058 0.000 0.732 55 K HN 0.063 8.169 8.250 -0.170 0.042 0.444 56 K N -1.209 119.190 120.400 -0.001 0.000 2.103 56 K HA -0.279 4.066 4.320 0.040 0.000 0.207 56 K C 1.796 178.446 176.600 0.083 0.000 1.048 56 K CA 2.547 58.853 56.287 0.032 0.000 0.930 56 K CB -0.509 31.994 32.500 0.006 0.000 0.716 56 K HN -0.157 8.081 8.250 -0.021 0.000 0.444 57 A N -1.024 121.847 122.820 0.085 0.000 1.834 57 A HA -0.428 4.054 4.320 0.158 -0.068 0.216 57 A C 1.690 179.396 177.584 0.203 0.000 1.203 57 A CA 3.585 55.710 52.037 0.147 0.000 0.621 57 A CB -0.706 18.386 19.000 0.152 0.000 0.841 57 A HN -0.490 7.669 8.150 0.044 0.018 0.446 58 K N -1.274 119.243 120.400 0.194 0.000 2.103 58 K HA -0.382 4.223 4.320 0.476 0.000 0.207 58 K C 2.020 178.802 176.600 0.304 0.000 1.048 58 K CA 3.022 59.504 56.287 0.324 0.000 0.930 58 K CB -0.436 32.155 32.500 0.152 0.000 0.716 58 K HN -0.782 7.543 8.250 0.125 0.000 0.444 59 L N 0.770 122.098 121.223 0.175 0.000 1.970 59 L HA -0.521 3.893 4.340 0.124 0.000 0.212 59 L C 1.531 178.522 176.870 0.202 0.000 1.071 59 L CA 3.600 58.532 54.840 0.153 0.000 0.751 59 L CB -0.189 41.933 42.059 0.105 0.000 0.889 59 L HN -0.540 7.754 8.230 0.126 0.011 0.432 60 H N -0.889 118.240 119.070 0.098 0.000 2.352 60 H HA -0.456 4.142 4.556 0.070 0.000 0.299 60 H C 1.838 177.232 175.328 0.110 0.000 1.097 60 H CA 3.794 59.896 56.048 0.089 0.000 1.311 60 H CB 0.590 30.402 29.762 0.082 0.000 1.377 60 H HN 0.162 8.619 8.280 0.296 0.000 0.504 61 A N -1.440 121.495 122.820 0.192 0.000 1.908 61 A HA -0.455 3.930 4.320 0.107 0.000 0.218 61 A C 1.209 178.852 177.584 0.098 0.000 1.181 61 A CA 3.260 55.377 52.037 0.134 0.000 0.627 61 A CB -0.690 18.401 19.000 0.152 0.000 0.818 61 A HN 0.045 8.357 8.150 0.270 0.000 0.445 62 A N -1.346 121.591 122.820 0.195 0.000 1.865 62 A HA -0.341 4.120 4.320 0.235 0.000 0.217 62 A C 2.343 179.959 177.584 0.053 0.000 1.191 62 A CA 3.003 55.157 52.037 0.195 0.000 0.623 62 A CB -0.903 18.239 19.000 0.237 0.000 0.826 62 A HN 0.321 8.447 8.150 0.271 0.187 0.444 63 E N -2.177 118.025 120.200 0.003 0.000 2.038 63 E HA -0.458 3.861 4.350 -0.052 0.000 0.195 63 E C 2.824 179.333 176.600 -0.152 0.000 1.000 63 E CA 3.265 59.623 56.400 -0.072 0.000 0.803 63 E CB -0.435 29.215 29.700 -0.084 0.000 0.750 63 E HN -0.273 8.111 8.360 0.039 0.000 0.448 64 K N -0.656 119.626 120.400 -0.197 0.000 1.978 64 K HA -0.344 3.822 4.320 -0.256 0.000 0.214 64 K C 2.381 178.703 176.600 -0.462 0.000 1.049 64 K CA 3.148 59.275 56.287 -0.266 0.000 0.939 64 K CB -0.204 32.221 32.500 -0.124 0.000 0.721 64 K HN -0.100 8.036 8.250 -0.190 0.000 0.441 65 A N -0.995 121.602 122.820 -0.372 0.000 1.940 65 A HA -0.329 3.453 4.320 -0.898 0.000 0.219 65 A C 1.841 179.333 177.584 -0.153 0.000 1.176 65 A CA 3.087 54.920 52.037 -0.340 0.000 0.631 65 A CB -0.514 18.506 19.000 0.033 0.000 0.814 65 A HN -0.017 8.038 8.150 -0.158 0.000 0.446 66 L N -1.073 120.060 121.223 -0.151 0.000 1.944 66 L HA -0.446 3.628 4.340 -0.444 0.000 0.218 66 L C 1.845 178.476 176.870 -0.398 0.000 1.075 66 L CA 3.052 57.718 54.840 -0.289 0.000 0.767 66 L CB -0.597 41.369 42.059 -0.155 0.000 0.890 66 L HN 0.150 8.212 8.230 -0.096 0.111 0.434 67 R N -2.492 117.835 120.500 -0.288 0.000 2.091 67 R HA -0.433 3.767 4.340 -0.232 0.000 0.238 67 R C 2.102 178.248 176.300 -0.256 0.000 1.136 67 R CA 3.155 59.107 56.100 -0.247 0.000 0.959 67 R CB -0.273 29.917 30.300 -0.182 0.000 0.856 67 R HN -0.349 7.775 8.270 -0.243 0.000 0.437 68 S N -1.795 113.704 115.700 -0.336 0.000 2.436 68 S HA -0.221 4.178 4.470 -0.117 0.000 0.215 68 S C 2.069 176.658 174.600 -0.019 0.000 1.047 68 S CA 2.739 60.782 58.200 -0.261 0.000 1.086 68 S CB 0.398 63.091 63.200 -0.844 0.000 1.072 68 S HN -0.050 7.997 8.310 -0.437 0.001 0.411 69 F N 1.783 121.710 119.950 -0.039 0.000 2.449 69 F HA -0.016 4.823 4.527 0.345 -0.105 0.299 69 F C 2.336 178.170 175.800 0.056 0.000 1.092 69 F CA 1.242 59.316 58.000 0.122 0.000 1.446 69 F CB -0.789 38.261 39.000 0.083 0.000 1.084 69 F HN 0.228 8.551 8.300 0.038 0.000 0.567 70 V N 2.434 122.023 119.914 -0.541 0.000 2.944 70 V HA -0.459 3.381 4.120 -0.467 0.000 0.265 70 V C 1.050 177.006 176.094 -0.229 0.000 1.125 70 V CA 3.013 65.064 62.300 -0.416 0.000 1.145 70 V CB -0.717 30.873 31.823 -0.390 0.000 0.725 70 V HN -0.200 7.585 8.190 -0.615 0.035 0.510 71 Q N -1.784 117.879 119.800 -0.228 0.000 2.282 71 Q HA -0.042 4.054 4.340 -0.407 0.000 0.206 71 Q C -0.295 175.185 176.000 -0.868 0.000 0.878 71 Q CA 0.612 56.101 55.803 -0.522 0.000 0.944 71 Q CB 1.580 29.941 28.738 -0.629 0.000 1.100 71 Q HN -0.165 7.865 8.270 -0.114 0.171 0.509 72 F N -1.894 118.116 119.950 0.100 0.000 2.706 72 F HA 0.248 4.831 4.527 0.094 0.000 0.365 72 F C -2.554 173.384 175.800 0.230 0.000 1.469 72 F CA -2.966 55.116 58.000 0.137 0.000 1.110 72 F CB 0.340 39.419 39.000 0.133 0.000 1.893 72 F HN 0.036 8.205 8.300 0.157 0.225 0.573 73 P HA 0.023 4.828 4.420 0.641 0.000 0.274 73 P C -2.357 175.063 177.300 0.200 0.000 1.246 73 P CA -0.258 63.059 63.100 0.361 0.000 0.795 73 P CB 0.954 32.795 31.700 0.235 0.000 1.006 74 N N 0.000 118.777 118.700 0.128 0.000 0.000 74 N HA 0.000 4.778 4.740 0.063 0.000 0.000 74 N CA 0.000 53.081 53.050 0.052 0.000 0.000 74 N CB 0.000 38.493 38.487 0.010 0.000 0.000 74 N HN 0.000 8.475 8.380 0.158 0.000 0.000