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 2eam_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPRC PVQTVGQWLE SIGLPQYENH LMANGFDNVQ FMGSNVMEDQ DATA SEQUENCE DLLEIGILNS GHRQRILQAI QLLPSGPSSG 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 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N 2.728 118.428 115.700 0.000 0.000 3.516 2 S HA -0.118 4.352 4.470 0.000 0.000 0.562 2 S C -1.406 173.194 174.600 -0.000 0.000 0.655 2 S CA -0.024 58.176 58.200 0.000 0.000 1.400 2 S CB 0.329 63.529 63.200 0.000 0.000 0.946 2 S HN -0.077 8.234 8.310 0.001 0.000 0.871 3 S N 2.786 118.485 115.700 -0.001 0.000 2.733 3 S HA 0.176 4.645 4.470 -0.001 0.000 0.307 3 S C -0.008 174.591 174.600 -0.002 0.000 1.127 3 S CA -0.298 57.901 58.200 -0.001 0.000 1.097 3 S CB 0.650 63.849 63.200 -0.001 0.000 1.003 3 S HN -0.049 8.261 8.310 -0.001 0.000 0.477 4 G N 3.766 112.565 108.800 -0.002 0.000 2.607 4 G HA2 0.270 4.228 3.960 -0.003 0.000 0.332 4 G HA3 0.270 4.228 3.960 -0.003 0.000 0.332 4 G C -1.141 173.756 174.900 -0.004 0.000 1.046 4 G CA -0.158 44.940 45.100 -0.003 0.000 1.099 4 G HN 0.398 8.687 8.290 -0.002 0.000 0.451 5 S N 1.570 117.267 115.700 -0.005 0.000 2.790 5 S HA 0.284 4.751 4.470 -0.006 0.000 0.292 5 S C -0.853 173.743 174.600 -0.008 0.000 1.197 5 S CA -0.640 57.557 58.200 -0.006 0.000 0.851 5 S CB 1.319 64.516 63.200 -0.005 0.000 1.217 5 S HN 0.225 8.532 8.310 -0.005 0.000 0.526 6 S N -0.322 115.373 115.700 -0.009 0.000 2.835 6 S HA 0.214 4.676 4.470 -0.012 0.000 0.248 6 S C -0.967 173.626 174.600 -0.013 0.000 1.070 6 S CA -0.092 58.101 58.200 -0.012 0.000 1.090 6 S CB 0.458 63.650 63.200 -0.013 0.000 0.978 6 S HN 0.048 8.353 8.310 -0.008 0.000 0.510 7 G N 2.034 110.828 108.800 -0.011 0.000 4.370 7 G HA2 0.359 4.311 3.960 -0.013 0.000 0.295 7 G HA3 0.359 4.313 3.960 -0.009 0.000 0.295 7 G C -1.377 173.517 174.900 -0.009 0.000 1.312 7 G CA -0.451 44.642 45.100 -0.011 0.000 0.845 7 G HN -0.379 7.906 8.290 -0.009 0.000 0.531 8 P HA -0.029 4.387 4.420 -0.007 0.000 0.216 8 P C -0.367 176.928 177.300 -0.008 0.000 1.153 8 P CA 0.042 63.137 63.100 -0.009 0.000 0.844 8 P CB 0.563 32.257 31.700 -0.010 0.000 0.787 9 R N -1.684 118.810 120.500 -0.010 0.000 2.877 9 R HA -0.152 4.181 4.340 -0.011 0.000 0.275 9 R C -0.638 175.658 176.300 -0.006 0.000 0.924 9 R CA 0.167 56.262 56.100 -0.009 0.000 0.715 9 R CB -1.333 28.963 30.300 -0.007 0.000 1.761 9 R HN 0.250 8.512 8.270 -0.013 0.000 0.498 10 C N 0.398 119.694 119.300 -0.007 0.000 2.595 10 C HA 0.318 4.777 4.460 -0.001 0.000 0.338 10 C C -1.789 173.199 174.990 -0.003 0.000 1.219 10 C CA -3.328 55.688 59.018 -0.003 0.000 1.811 10 C CB 2.497 30.235 27.740 -0.003 0.000 2.313 10 C HN 0.044 8.268 8.230 -0.011 0.000 0.499 11 P HA 0.031 4.453 4.420 0.004 0.000 0.270 11 P C -1.483 175.820 177.300 0.006 0.000 1.242 11 P CA -0.294 62.810 63.100 0.006 0.000 0.768 11 P CB -0.066 31.642 31.700 0.012 0.000 0.820 12 V N 4.028 123.943 119.914 0.000 0.000 2.521 12 V HA -0.038 4.075 4.120 -0.012 0.000 0.286 12 V C -0.091 176.008 176.094 0.009 0.000 1.034 12 V CA 0.628 62.925 62.300 -0.005 0.000 1.045 12 V CB 0.269 32.084 31.823 -0.012 0.000 0.974 12 V HN 0.179 8.369 8.190 -0.001 0.000 0.480 13 Q N 8.844 128.651 119.800 0.011 0.000 2.180 13 Q HA 0.375 4.743 4.340 0.048 0.000 0.241 13 Q C -1.133 174.888 176.000 0.035 0.000 0.970 13 Q CA -1.040 54.787 55.803 0.041 0.000 0.919 13 Q CB 1.981 30.766 28.738 0.077 0.000 1.222 13 Q HN 0.195 8.463 8.270 -0.004 0.000 0.482 14 T N -5.461 109.139 114.554 0.076 0.000 2.950 14 T HA 0.292 4.670 4.350 0.047 0.000 0.288 14 T C 0.971 175.766 174.700 0.158 0.000 1.035 14 T CA -2.142 60.007 62.100 0.083 0.000 1.028 14 T CB 3.167 72.082 68.868 0.079 0.000 1.109 14 T HN -0.056 8.242 8.240 0.096 0.000 0.514 15 V N 3.700 123.707 119.914 0.156 0.000 2.324 15 V HA -0.500 3.847 4.120 0.379 0.000 0.250 15 V C 1.871 178.154 176.094 0.315 0.000 1.060 15 V CA 3.905 66.375 62.300 0.283 0.000 1.042 15 V CB -0.127 31.833 31.823 0.229 0.000 0.650 15 V HN 0.552 8.806 8.190 0.107 0.000 0.450 16 G N -2.111 106.806 108.800 0.195 0.000 2.552 16 G HA2 -0.443 3.599 3.960 0.137 0.000 0.216 16 G HA3 -0.443 3.583 3.960 0.110 0.000 0.216 16 G C 1.231 176.210 174.900 0.132 0.000 1.240 16 G CA 1.797 46.983 45.100 0.143 0.000 0.796 16 G HN -0.158 8.219 8.290 0.160 0.008 0.568 17 Q N 1.513 121.391 119.800 0.130 0.000 2.181 17 Q HA -0.317 4.062 4.340 0.065 0.000 0.205 17 Q C 2.361 178.448 176.000 0.146 0.000 0.980 17 Q CA 2.601 58.469 55.803 0.107 0.000 0.862 17 Q CB -0.054 28.742 28.738 0.096 0.000 0.905 17 Q HN -0.720 7.626 8.270 0.126 0.000 0.429 18 W N 1.040 122.350 121.300 0.016 0.000 2.355 18 W HA -0.366 4.299 4.660 0.010 0.000 0.309 18 W C 1.418 177.943 176.519 0.010 0.000 1.206 18 W CA 3.998 61.351 57.345 0.014 0.000 1.284 18 W CB -0.184 29.288 29.460 0.020 0.000 1.145 18 W HN 0.138 8.422 8.180 0.348 0.105 0.502 19 L N -2.964 118.197 121.223 -0.103 0.000 2.083 19 L HA -0.536 3.401 4.340 -0.671 0.000 0.209 19 L C 2.415 179.144 176.870 -0.235 0.000 1.083 19 L CA 3.414 58.067 54.840 -0.311 0.000 0.752 19 L CB -0.392 41.618 42.059 -0.082 0.000 0.899 19 L HN 0.079 8.418 8.230 0.182 0.000 0.433 20 E N -2.766 117.366 120.200 -0.114 0.000 2.209 20 E HA -0.355 3.933 4.350 -0.103 0.000 0.196 20 E C 2.408 178.938 176.600 -0.117 0.000 0.993 20 E CA 2.773 59.117 56.400 -0.093 0.000 0.819 20 E CB -0.608 29.070 29.700 -0.037 0.000 0.745 20 E HN -0.413 7.826 8.360 -0.045 0.094 0.477 21 S N -0.290 115.323 115.700 -0.144 0.000 2.329 21 S HA -0.201 4.219 4.470 -0.083 0.000 0.215 21 S C 2.122 176.615 174.600 -0.178 0.000 1.031 21 S CA 2.608 60.729 58.200 -0.132 0.000 0.985 21 S CB 0.009 63.146 63.200 -0.105 0.000 0.917 21 S HN -0.488 7.574 8.310 -0.158 0.153 0.441 22 I N -3.996 116.400 120.570 -0.290 0.000 2.315 22 I HA -0.227 3.821 4.170 -0.204 0.000 0.251 22 I C 1.092 177.080 176.117 -0.216 0.000 1.125 22 I CA 1.201 62.339 61.300 -0.270 0.000 1.392 22 I CB 0.126 37.889 38.000 -0.394 0.000 1.065 22 I HN -0.859 7.101 8.210 -0.417 0.000 0.424 23 G N -0.562 108.108 108.800 -0.217 0.000 2.288 23 G HA2 -0.321 3.542 3.960 -0.161 0.000 0.205 23 G HA3 -0.321 3.535 3.960 -0.173 0.000 0.205 23 G C -1.203 173.549 174.900 -0.247 0.000 1.071 23 G CA -0.280 44.704 45.100 -0.192 0.000 0.788 23 G HN -0.387 7.733 8.290 -0.234 0.030 0.491 24 L N -1.374 119.695 121.223 -0.256 0.000 2.435 24 L HA 0.358 4.475 4.340 -0.372 0.000 0.259 24 L C -1.642 175.076 176.870 -0.253 0.000 1.563 24 L CA -2.616 52.037 54.840 -0.312 0.000 0.789 24 L CB 1.122 43.023 42.059 -0.263 0.000 0.989 24 L HN -0.334 7.754 8.230 -0.237 0.000 0.522 25 P HA -0.149 4.225 4.420 -0.077 0.000 0.223 25 P C 1.018 178.240 177.300 -0.129 0.000 1.151 25 P CA 1.784 64.810 63.100 -0.124 0.000 0.787 25 P CB 0.337 31.980 31.700 -0.095 0.000 0.788 26 Q N -1.696 117.943 119.800 -0.268 0.000 2.234 26 Q HA -0.242 4.024 4.340 -0.123 0.000 0.206 26 Q C 0.807 176.722 176.000 -0.142 0.000 0.980 26 Q CA 2.471 58.113 55.803 -0.269 0.000 0.869 26 Q CB -1.425 27.043 28.738 -0.449 0.000 0.912 26 Q HN 0.289 8.318 8.270 -0.340 0.037 0.436 27 Y N -2.139 118.164 120.300 0.005 0.000 2.775 27 Y HA 0.432 5.058 4.550 0.127 0.000 0.349 27 Y C 0.289 176.250 175.900 0.101 0.000 1.094 27 Y CA -2.935 55.184 58.100 0.031 0.000 1.467 27 Y CB -2.146 36.254 38.460 -0.101 0.000 1.272 27 Y HN -0.735 7.312 8.280 -0.324 0.038 0.515 28 E N 2.459 122.783 120.200 0.207 0.000 2.140 28 E HA -0.237 4.218 4.350 0.176 0.000 0.191 28 E C 0.730 177.438 176.600 0.178 0.000 0.973 28 E CA 2.481 58.980 56.400 0.165 0.000 0.829 28 E CB 0.131 29.889 29.700 0.097 0.000 0.781 28 E HN -0.480 7.870 8.360 0.156 0.103 0.466 29 N N -1.781 117.028 118.700 0.183 0.000 2.395 29 N HA -0.106 4.701 4.740 0.111 0.000 0.175 29 N C 1.748 177.343 175.510 0.141 0.000 1.029 29 N CA 1.469 54.596 53.050 0.129 0.000 0.897 29 N CB 0.018 38.548 38.487 0.072 0.000 0.991 29 N HN -0.204 8.298 8.380 0.205 0.000 0.441 30 H N 1.151 120.309 119.070 0.145 0.000 2.254 30 H HA -0.385 4.243 4.556 0.121 0.000 0.294 30 H C 2.045 177.462 175.328 0.147 0.000 1.071 30 H CA 4.511 60.642 56.048 0.140 0.000 1.228 30 H CB -0.007 29.846 29.762 0.152 0.000 1.358 30 H HN -0.157 8.382 8.280 0.432 0.000 0.495 31 L N -2.984 118.423 121.223 0.307 0.000 2.013 31 L HA -0.426 4.116 4.340 0.337 0.000 0.212 31 L C 2.237 179.291 176.870 0.307 0.000 1.073 31 L CA 3.599 58.618 54.840 0.298 0.000 0.753 31 L CB -0.302 41.895 42.059 0.231 0.000 0.890 31 L HN -0.483 7.944 8.230 0.329 0.000 0.432 32 M N -3.858 115.874 119.600 0.220 0.000 2.267 32 M HA -0.330 4.246 4.480 0.160 0.000 0.263 32 M C 2.103 178.471 176.300 0.112 0.000 1.063 32 M CA 2.527 57.920 55.300 0.155 0.000 1.090 32 M CB -1.089 31.584 32.600 0.121 0.000 1.392 32 M HN -0.471 7.949 8.290 0.216 0.000 0.422 33 A N -1.931 120.955 122.820 0.111 0.000 2.021 33 A HA -0.030 4.313 4.320 0.038 0.000 0.216 33 A C 0.617 178.241 177.584 0.067 0.000 1.163 33 A CA 1.711 53.783 52.037 0.060 0.000 0.676 33 A CB -0.064 18.946 19.000 0.015 0.000 0.818 33 A HN -0.140 7.925 8.150 0.139 0.169 0.453 34 N N -2.023 116.764 118.700 0.145 0.000 2.327 34 N HA 0.034 4.811 4.740 0.061 0.000 0.231 34 N C -0.724 174.748 175.510 -0.063 0.000 1.130 34 N CA -0.318 52.814 53.050 0.136 0.000 0.845 34 N CB 0.183 38.893 38.487 0.372 0.000 1.073 34 N HN -0.533 7.818 8.380 0.216 0.159 0.496 35 G N -1.591 107.172 108.800 -0.061 0.000 2.338 35 G HA2 -0.327 3.584 3.960 -0.082 0.000 0.296 35 G HA3 -0.327 3.488 3.960 -0.242 0.000 0.296 35 G C -0.196 174.510 174.900 -0.323 0.000 1.040 35 G CA 0.953 45.948 45.100 -0.176 0.000 1.004 35 G HN -0.553 7.640 8.290 0.013 0.104 0.509 36 F N -0.461 119.498 119.950 0.016 0.000 2.532 36 F HA 0.162 4.686 4.527 -0.006 0.000 0.313 36 F C -1.204 174.618 175.800 0.038 0.000 1.301 36 F CA -0.937 57.075 58.000 0.019 0.000 1.154 36 F CB 0.468 39.491 39.000 0.039 0.000 1.335 36 F HN -0.649 7.758 8.300 0.178 0.000 0.542 37 D N -2.785 117.702 120.400 0.145 0.000 2.460 37 D HA -0.075 4.648 4.640 0.137 0.000 0.229 37 D C -0.922 175.447 176.300 0.115 0.000 1.170 37 D CA -0.615 53.456 54.000 0.119 0.000 0.827 37 D CB 0.293 41.138 40.800 0.075 0.000 0.973 37 D HN -0.163 8.245 8.370 0.064 0.000 0.496 38 N N -0.518 118.275 118.700 0.155 0.000 2.442 38 N HA 0.182 4.991 4.740 0.115 0.000 0.274 38 N C -0.474 175.092 175.510 0.093 0.000 1.002 38 N CA -0.870 52.277 53.050 0.162 0.000 0.910 38 N CB 1.938 40.623 38.487 0.328 0.000 1.244 38 N HN -0.398 8.003 8.380 0.205 0.102 0.492 39 V N 2.710 122.618 119.914 -0.010 0.000 2.825 39 V HA -0.255 3.711 4.120 -0.258 0.000 0.246 39 V C 0.515 176.517 176.094 -0.154 0.000 1.068 39 V CA 1.303 63.507 62.300 -0.159 0.000 1.088 39 V CB 0.507 32.220 31.823 -0.183 0.000 0.733 39 V HN 0.486 8.678 8.190 0.004 0.000 0.468 40 Q N -1.573 118.173 119.800 -0.091 0.000 2.123 40 Q HA -0.221 4.040 4.340 -0.132 0.000 0.199 40 Q C 1.304 177.242 176.000 -0.104 0.000 0.966 40 Q CA 2.242 57.969 55.803 -0.128 0.000 0.845 40 Q CB -0.168 28.467 28.738 -0.172 0.000 0.907 40 Q HN -0.117 8.118 8.270 -0.058 0.000 0.439 41 F N -1.785 118.134 119.950 -0.053 0.000 2.186 41 F HA -0.213 4.302 4.527 -0.020 0.000 0.299 41 F C 0.545 176.326 175.800 -0.032 0.000 1.090 41 F CA 1.752 59.739 58.000 -0.022 0.000 1.307 41 F CB -0.036 38.973 39.000 0.014 0.000 1.019 41 F HN -0.437 7.934 8.300 0.119 0.000 0.489 42 M N -1.876 117.796 119.600 0.120 0.000 2.303 42 M HA -0.313 4.193 4.480 0.045 0.000 0.350 42 M C 0.194 176.466 176.300 -0.046 0.000 1.518 42 M CA 1.650 56.940 55.300 -0.018 0.000 1.070 42 M CB -0.014 32.448 32.600 -0.229 0.000 1.910 42 M HN -0.826 7.520 8.290 0.094 0.000 0.458 43 G N 3.632 112.432 108.800 -0.001 0.000 2.978 43 G HA2 -0.198 3.801 3.960 0.009 0.000 0.193 43 G HA3 -0.198 3.811 3.960 -0.020 -0.061 0.193 43 G C -2.033 172.883 174.900 0.027 0.000 1.038 43 G CA 0.036 45.138 45.100 0.002 0.000 1.103 43 G HN 0.556 8.859 8.290 0.022 0.000 0.574 44 S N -0.416 115.310 115.700 0.044 0.000 6.612 44 S HA -0.014 4.478 4.470 0.036 0.000 0.085 44 S C -1.476 173.155 174.600 0.051 0.000 1.265 44 S CA 1.189 59.419 58.200 0.050 0.000 1.330 44 S CB 0.619 63.863 63.200 0.073 0.000 1.817 44 S HN -0.024 8.311 8.310 0.043 0.000 0.551 45 N N 0.843 119.583 118.700 0.067 0.000 2.381 45 N HA 0.101 4.866 4.740 0.042 0.000 0.257 45 N C -1.646 173.899 175.510 0.058 0.000 1.409 45 N CA 0.085 53.167 53.050 0.054 0.000 0.836 45 N CB 1.639 40.156 38.487 0.050 0.000 1.384 45 N HN 0.238 8.672 8.380 0.091 0.000 0.490 46 V N -0.421 119.535 119.914 0.071 0.000 3.049 46 V HA 0.163 4.335 4.120 0.088 0.000 0.309 46 V C -1.293 174.835 176.094 0.058 0.000 1.148 46 V CA -0.456 61.900 62.300 0.093 0.000 0.990 46 V CB 2.663 34.569 31.823 0.139 0.000 1.039 46 V HN -0.401 7.830 8.190 0.069 0.000 0.430 47 M N 2.998 122.619 119.600 0.035 0.000 2.347 47 M HA -0.387 3.991 4.480 -0.170 0.000 0.198 47 M C -1.950 174.318 176.300 -0.054 0.000 0.549 47 M CA 0.603 55.832 55.300 -0.119 0.000 0.481 47 M CB -0.969 31.466 32.600 -0.274 0.000 1.393 47 M HN 0.576 9.066 8.290 0.117 -0.130 0.905 48 E N -0.732 119.458 120.200 -0.016 0.000 2.561 48 E HA 0.165 4.515 4.350 -0.001 0.000 0.254 48 E C 0.283 176.874 176.600 -0.016 0.000 1.213 48 E CA -1.140 55.257 56.400 -0.005 0.000 0.995 48 E CB 0.996 30.701 29.700 0.009 0.000 1.233 48 E HN -0.621 8.034 8.360 0.001 -0.294 0.556 49 D N 0.037 120.432 120.400 -0.009 0.000 2.190 49 D HA -0.310 4.317 4.640 -0.022 0.000 0.200 49 D C 1.867 178.155 176.300 -0.019 0.000 0.992 49 D CA 4.020 58.011 54.000 -0.015 0.000 0.854 49 D CB -0.090 40.706 40.800 -0.007 0.000 0.936 49 D HN 0.383 8.752 8.370 -0.001 0.000 0.462 50 Q N -1.850 117.944 119.800 -0.009 0.000 2.089 50 Q HA -0.136 4.199 4.340 -0.008 0.000 0.195 50 Q C 1.736 177.734 176.000 -0.004 0.000 0.963 50 Q CA 3.361 59.161 55.803 -0.005 0.000 0.834 50 Q CB -0.106 28.635 28.738 0.004 0.000 0.906 50 Q HN 0.048 8.288 8.270 -0.004 0.028 0.452 51 D N 0.568 120.968 120.400 0.000 0.000 2.182 51 D HA -0.271 4.393 4.640 0.040 0.000 0.201 51 D C 2.227 178.512 176.300 -0.026 0.000 0.986 51 D CA 3.685 57.692 54.000 0.012 0.000 0.847 51 D CB -0.726 40.087 40.800 0.021 0.000 0.942 51 D HN 0.079 8.384 8.370 0.001 0.066 0.467 52 L N -3.296 117.888 121.223 -0.064 0.000 2.201 52 L HA -0.192 4.066 4.340 -0.138 0.000 0.212 52 L C 0.832 177.647 176.870 -0.090 0.000 1.105 52 L CA 2.495 57.270 54.840 -0.107 0.000 0.775 52 L CB -0.029 41.959 42.059 -0.119 0.000 0.913 52 L HN -0.026 8.153 8.230 -0.054 0.019 0.440 53 L N -3.666 117.527 121.223 -0.050 0.000 2.270 53 L HA 0.099 4.660 4.340 -0.052 -0.253 0.210 53 L C 1.181 178.047 176.870 -0.007 0.000 1.104 53 L CA 1.387 56.206 54.840 -0.035 0.000 0.804 53 L CB 0.403 42.448 42.059 -0.024 0.000 0.937 53 L HN -0.567 7.483 8.230 -0.038 0.158 0.450 54 E N -2.038 118.167 120.200 0.009 0.000 2.112 54 E HA -0.243 4.123 4.350 0.027 0.000 0.190 54 E C 2.318 178.951 176.600 0.055 0.000 0.979 54 E CA 2.277 58.697 56.400 0.032 0.000 0.814 54 E CB 0.273 29.998 29.700 0.042 0.000 0.762 54 E HN -0.534 7.721 8.360 0.003 0.107 0.460 55 I N -8.511 112.099 120.570 0.065 0.000 2.423 55 I HA -0.311 4.102 4.170 0.135 -0.161 0.254 55 I C 0.326 176.533 176.117 0.151 0.000 1.151 55 I CA 1.945 63.314 61.300 0.116 0.000 1.421 55 I CB 0.149 38.214 38.000 0.109 0.000 1.079 55 I HN -0.386 7.848 8.210 0.039 0.000 0.431 56 G N -1.592 107.266 108.800 0.097 0.000 3.288 56 G HA2 -0.201 3.818 3.960 0.098 0.000 0.195 56 G HA3 -0.201 3.917 3.960 0.263 0.000 0.195 56 G C -1.014 173.908 174.900 0.036 0.000 1.093 56 G CA -0.605 44.574 45.100 0.132 0.000 0.852 56 G HN -0.769 7.507 8.290 0.039 0.037 0.453 57 I N 3.417 123.909 120.570 -0.130 0.000 2.872 57 I HA -0.301 3.698 4.170 -0.284 0.000 0.287 57 I C 0.154 176.184 176.117 -0.145 0.000 1.197 57 I CA 1.065 62.185 61.300 -0.299 0.000 1.390 57 I CB -0.223 37.399 38.000 -0.630 0.000 1.400 57 I HN -0.273 7.860 8.210 -0.128 0.000 0.544 58 L N 5.771 126.948 121.223 -0.076 0.000 2.408 58 L HA -0.010 4.299 4.340 -0.051 0.000 0.215 58 L C 0.349 177.179 176.870 -0.066 0.000 1.081 58 L CA 0.209 55.018 54.840 -0.051 0.000 0.840 58 L CB 0.113 42.161 42.059 -0.018 0.000 1.002 58 L HN -0.120 8.082 8.230 -0.048 0.000 0.468 59 N N 0.868 119.521 118.700 -0.078 0.000 2.394 59 N HA -0.182 4.471 4.740 -0.145 0.000 0.277 59 N C 0.828 176.267 175.510 -0.118 0.000 1.346 59 N CA 0.973 53.938 53.050 -0.142 0.000 0.910 59 N CB -0.286 38.051 38.487 -0.249 0.000 1.201 59 N HN -0.443 7.905 8.380 -0.053 0.000 0.488 60 S N 5.682 121.323 115.700 -0.100 0.000 2.355 60 S HA -0.293 4.149 4.470 -0.048 0.000 0.222 60 S C 1.824 176.399 174.600 -0.041 0.000 1.031 60 S CA 3.807 61.971 58.200 -0.059 0.000 0.993 60 S CB -0.023 63.149 63.200 -0.046 0.000 0.859 60 S HN 0.092 8.341 8.310 -0.102 0.000 0.453 61 G N 0.054 108.811 108.800 -0.072 0.000 2.475 61 G HA2 -0.318 3.649 3.960 0.012 0.000 0.220 61 G HA3 -0.318 3.623 3.960 -0.032 0.000 0.220 61 G C 1.260 176.239 174.900 0.131 0.000 1.125 61 G CA 2.153 47.250 45.100 -0.005 0.000 0.755 61 G HN 0.664 8.882 8.290 -0.119 0.000 0.565 62 H N 0.501 119.573 119.070 0.003 0.000 2.431 62 H HA -0.017 4.546 4.556 0.011 0.000 0.295 62 H C 2.084 177.392 175.328 -0.034 0.000 1.038 62 H CA 0.968 57.025 56.048 0.016 0.000 1.360 62 H CB 0.199 30.030 29.762 0.116 0.000 1.433 62 H HN -0.439 7.682 8.280 -0.060 0.122 0.536 63 R N 0.090 120.623 120.500 0.056 0.000 2.096 63 R HA -0.453 3.846 4.340 -0.068 0.000 0.240 63 R C 2.473 178.770 176.300 -0.004 0.000 1.139 63 R CA 4.316 60.402 56.100 -0.023 0.000 0.952 63 R CB -0.244 30.029 30.300 -0.045 0.000 0.854 63 R HN 0.203 8.415 8.270 0.039 0.081 0.436 64 Q N -2.348 117.459 119.800 0.012 0.000 2.079 64 Q HA -0.284 4.061 4.340 0.008 0.000 0.200 64 Q C 2.351 178.361 176.000 0.017 0.000 0.974 64 Q CA 2.997 58.808 55.803 0.013 0.000 0.840 64 Q CB -0.354 28.392 28.738 0.013 0.000 0.898 64 Q HN -0.236 8.044 8.270 0.017 0.000 0.430 65 R N -0.811 119.703 120.500 0.022 0.000 2.117 65 R HA -0.311 4.029 4.340 -0.000 0.000 0.243 65 R C 2.762 179.048 176.300 -0.024 0.000 1.143 65 R CA 3.484 59.583 56.100 -0.001 0.000 0.968 65 R CB -0.164 30.132 30.300 -0.007 0.000 0.863 65 R HN -0.711 7.519 8.270 0.044 0.066 0.444 66 I N -0.490 120.067 120.570 -0.023 0.000 2.353 66 I HA -0.416 3.695 4.170 -0.099 0.000 0.248 66 I C 1.438 177.603 176.117 0.080 0.000 1.119 66 I CA 3.567 64.855 61.300 -0.019 0.000 1.417 66 I CB -0.154 37.827 38.000 -0.032 0.000 1.078 66 I HN -0.240 7.951 8.210 -0.009 0.014 0.421 67 L N 0.574 121.827 121.223 0.050 0.000 2.013 67 L HA -0.513 3.866 4.340 0.066 0.000 0.212 67 L C 2.574 179.491 176.870 0.077 0.000 1.073 67 L CA 3.506 58.381 54.840 0.058 0.000 0.753 67 L CB -0.411 41.665 42.059 0.029 0.000 0.890 67 L HN -0.436 7.723 8.230 0.023 0.085 0.432 68 Q N -2.061 117.776 119.800 0.062 0.000 2.050 68 Q HA -0.398 3.977 4.340 0.057 0.000 0.202 68 Q C 2.471 178.537 176.000 0.110 0.000 0.980 68 Q CA 3.185 59.027 55.803 0.065 0.000 0.840 68 Q CB -0.066 28.695 28.738 0.039 0.000 0.898 68 Q HN -0.461 7.833 8.270 0.044 0.003 0.424 69 A N -0.207 122.699 122.820 0.143 0.000 1.908 69 A HA -0.285 4.164 4.320 0.215 0.000 0.218 69 A C 2.312 180.151 177.584 0.425 0.000 1.181 69 A CA 3.006 55.209 52.037 0.278 0.000 0.627 69 A CB -0.713 18.398 19.000 0.185 0.000 0.818 69 A HN -0.731 7.475 8.150 0.092 0.000 0.445 70 I N -2.866 117.938 120.570 0.391 0.000 2.394 70 I HA -0.571 3.664 4.170 0.108 0.000 0.251 70 I C 1.761 177.929 176.117 0.086 0.000 1.136 70 I CA 3.526 64.944 61.300 0.196 0.000 1.425 70 I CB -0.268 37.812 38.000 0.135 0.000 1.079 70 I HN -0.001 8.412 8.210 0.349 0.006 0.425 71 Q N -2.218 117.639 119.800 0.094 0.000 2.230 71 Q HA -0.280 4.084 4.340 0.041 0.000 0.202 71 Q C 1.602 177.634 176.000 0.053 0.000 0.963 71 Q CA 2.361 58.198 55.803 0.057 0.000 0.866 71 Q CB 0.293 29.061 28.738 0.051 0.000 0.931 71 Q HN -0.571 7.644 8.270 0.119 0.127 0.452 72 L N -3.261 118.009 121.223 0.079 0.000 2.270 72 L HA -0.144 4.226 4.340 0.050 0.000 0.210 72 L C 0.695 177.596 176.870 0.051 0.000 1.104 72 L CA 0.845 55.727 54.840 0.070 0.000 0.804 72 L CB 0.528 42.645 42.059 0.096 0.000 0.937 72 L HN -0.653 7.508 8.230 0.115 0.138 0.450 73 L N -1.859 119.388 121.223 0.041 0.000 2.503 73 L HA -0.162 4.167 4.340 -0.019 0.000 0.287 73 L C -1.574 175.276 176.870 -0.033 0.000 1.252 73 L CA -0.848 53.973 54.840 -0.031 0.000 0.835 73 L CB -0.664 41.309 42.059 -0.142 0.000 1.099 73 L HN -0.914 7.233 8.230 0.069 0.125 0.516 74 P HA 0.041 4.445 4.420 -0.028 0.000 0.271 74 P C -1.409 175.859 177.300 -0.053 0.000 1.220 74 P CA -0.214 62.859 63.100 -0.044 0.000 0.768 74 P CB 0.381 32.050 31.700 -0.051 0.000 0.848 75 S N 1.743 117.420 115.700 -0.038 0.000 2.501 75 S HA 0.111 4.553 4.470 -0.046 0.000 0.301 75 S C -0.178 174.396 174.600 -0.043 0.000 1.096 75 S CA -0.328 57.850 58.200 -0.037 0.000 1.063 75 S CB 1.048 64.238 63.200 -0.016 0.000 1.042 75 S HN -0.016 8.277 8.310 -0.029 0.000 0.494 76 G N 2.337 111.103 108.800 -0.057 0.000 2.495 76 G HA2 0.240 4.176 3.960 -0.041 0.000 0.294 76 G HA3 0.240 4.158 3.960 -0.070 0.000 0.294 76 G C -3.105 171.754 174.900 -0.068 0.000 1.397 76 G CA -0.388 44.677 45.100 -0.059 0.000 0.790 76 G HN 0.029 8.282 8.290 -0.062 0.000 0.486 77 P HA 0.198 4.599 4.420 -0.032 0.000 0.271 77 P C -1.574 175.671 177.300 -0.091 0.000 1.218 77 P CA -0.291 62.778 63.100 -0.052 0.000 0.780 77 P CB 1.279 32.958 31.700 -0.036 0.000 0.901 78 S N 1.739 117.396 115.700 -0.073 0.000 2.653 78 S HA 0.169 4.538 4.470 -0.169 0.000 0.272 78 S C -0.732 173.856 174.600 -0.020 0.000 1.221 78 S CA -0.434 57.700 58.200 -0.109 0.000 1.149 78 S CB 0.350 63.449 63.200 -0.168 0.000 1.029 78 S HN -0.071 8.223 8.310 -0.027 0.000 0.481 79 S N 5.991 121.674 115.700 -0.029 0.000 2.594 79 S HA 0.304 4.785 4.470 0.019 0.000 0.296 79 S C -0.439 174.159 174.600 -0.004 0.000 1.124 79 S CA 0.448 58.647 58.200 -0.002 0.000 1.011 79 S CB 0.691 63.888 63.200 -0.005 0.000 1.016 79 S HN 0.396 8.673 8.310 -0.055 0.000 0.485 80 G N 0.000 108.808 108.800 0.013 0.000 5.446 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 80 G CA 0.000 45.106 45.100 0.011 0.000 0.502 80 G HN 0.000 8.304 8.290 0.024 0.000 0.925