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 2e8p_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQMS LEGTEKASWL GEQPQFWSKT QVLDWISYQV EKNKYDASAI DATA SEQUENCE DFSRCDMDGA TLCNCALEEL RLVFGPLGDQ LHAQLRDLTS SS 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 3.960 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 -0.000 0.000 0.502 2 S N 0.488 116.188 115.700 0.000 0.000 2.652 2 S HA 0.229 4.699 4.470 0.001 0.000 0.273 2 S C -1.545 173.055 174.600 0.001 0.000 1.172 2 S CA 0.348 58.548 58.200 0.001 0.000 1.009 2 S CB 1.518 64.718 63.200 0.000 0.000 1.094 2 S HN -0.268 8.042 8.310 0.000 0.000 0.471 3 S N 3.212 118.912 115.700 0.001 0.000 3.477 3 S HA -0.325 4.146 4.470 0.002 0.000 0.426 3 S C 0.806 175.407 174.600 0.001 0.000 0.874 3 S CA 0.624 58.825 58.200 0.001 0.000 1.341 3 S CB -0.149 63.051 63.200 0.001 0.000 0.917 3 S HN 0.420 8.730 8.310 0.001 0.000 0.607 4 G N 3.001 111.802 108.800 0.002 0.000 3.487 4 G HA2 -0.351 3.611 3.960 0.003 0.000 0.295 4 G HA3 -0.351 3.610 3.960 0.002 0.000 0.295 4 G C -0.817 174.084 174.900 0.002 0.000 1.454 4 G CA 0.081 45.182 45.100 0.002 0.000 1.039 4 G HN 0.054 8.345 8.290 0.002 0.000 0.624 5 S N 0.106 115.806 115.700 0.001 0.000 3.635 5 S HA -0.390 4.080 4.470 0.000 0.000 0.328 5 S C -1.312 173.289 174.600 0.001 0.000 1.135 5 S CA 1.327 59.527 58.200 0.000 0.000 0.942 5 S CB -1.478 61.722 63.200 -0.000 0.000 0.930 5 S HN 0.190 8.501 8.310 0.001 0.000 0.512 6 S N -1.430 114.271 115.700 0.001 0.000 2.578 6 S HA 0.095 4.566 4.470 0.001 0.000 0.285 6 S C -0.568 174.034 174.600 0.003 0.000 1.126 6 S CA -0.803 57.398 58.200 0.002 0.000 0.878 6 S CB 1.727 64.928 63.200 0.003 0.000 1.091 6 S HN -0.669 7.623 8.310 0.002 0.019 0.450 7 G N 0.946 109.748 108.800 0.004 0.000 2.142 7 G HA2 -0.138 3.825 3.960 0.006 0.000 0.225 7 G HA3 -0.138 3.825 3.960 0.006 0.000 0.225 7 G C -0.751 174.151 174.900 0.003 0.000 1.015 7 G CA -0.288 44.815 45.100 0.005 0.000 0.716 7 G HN 0.074 8.366 8.290 0.003 0.000 0.508 8 Q N -1.352 118.449 119.800 0.002 0.000 2.647 8 Q HA 0.596 4.936 4.340 0.001 0.000 0.400 8 Q C -0.668 175.332 176.000 0.001 0.000 0.959 8 Q CA -0.295 55.509 55.803 0.001 0.000 1.079 8 Q CB 0.399 29.137 28.738 0.001 0.000 1.351 8 Q HN 0.077 8.348 8.270 0.002 0.000 0.411 9 M N 1.502 121.103 119.600 0.001 0.000 2.431 9 M HA -0.015 4.465 4.480 0.000 0.000 0.213 9 M C -1.670 174.631 176.300 0.001 0.000 0.955 9 M CA 0.004 55.304 55.300 0.001 0.000 0.844 9 M CB 1.059 33.660 32.600 0.000 0.000 2.440 9 M HN -0.360 7.877 8.290 0.002 0.054 0.434 10 S N 2.737 118.437 115.700 0.001 0.000 3.432 10 S HA -0.174 4.296 4.470 -0.001 0.000 0.521 10 S C -1.476 173.126 174.600 0.003 0.000 0.696 10 S CA 0.587 58.787 58.200 0.001 0.000 1.382 10 S CB 0.374 63.574 63.200 0.001 0.000 0.981 10 S HN 0.288 8.598 8.310 -0.000 0.000 0.813 11 L N 4.332 125.556 121.223 0.002 0.000 3.255 11 L HA 0.224 4.567 4.340 0.005 0.000 0.293 11 L C -1.124 175.746 176.870 0.001 0.000 1.302 11 L CA -0.072 54.769 54.840 0.003 0.000 0.977 11 L CB -0.160 41.901 42.059 0.003 0.000 1.390 11 L HN -0.037 8.194 8.230 0.000 0.000 0.588 12 E N 1.091 121.291 120.200 -0.001 0.000 2.292 12 E HA 0.255 4.602 4.350 -0.005 0.000 0.272 12 E C -1.252 175.344 176.600 -0.007 0.000 0.881 12 E CA -0.247 56.150 56.400 -0.005 0.000 0.754 12 E CB 2.137 31.834 29.700 -0.006 0.000 1.201 12 E HN -0.116 8.184 8.360 -0.001 0.060 0.425 13 G N 2.596 111.389 108.800 -0.012 0.000 1.837 13 G HA2 0.089 4.037 3.960 -0.020 0.000 0.207 13 G HA3 0.089 4.041 3.960 -0.014 0.000 0.207 13 G C -0.843 174.042 174.900 -0.026 0.000 1.659 13 G CA 0.266 45.355 45.100 -0.018 0.000 0.956 13 G HN 0.123 8.406 8.290 -0.012 0.000 0.655 14 T N -0.078 114.456 114.554 -0.033 0.000 3.201 14 T HA 0.175 4.495 4.350 -0.050 0.000 0.338 14 T C -0.308 174.360 174.700 -0.052 0.000 1.095 14 T CA 0.397 62.472 62.100 -0.043 0.000 1.426 14 T CB 0.815 69.663 68.868 -0.034 0.000 0.956 14 T HN 0.280 8.502 8.240 -0.031 0.000 0.551 15 E N 2.686 122.845 120.200 -0.069 0.000 3.521 15 E HA 0.047 4.357 4.350 -0.066 0.000 0.183 15 E C -0.935 175.599 176.600 -0.110 0.000 0.981 15 E CA -0.191 56.163 56.400 -0.076 0.000 1.349 15 E CB 0.425 30.087 29.700 -0.063 0.000 1.102 15 E HN 0.145 8.458 8.360 -0.077 0.000 0.449 16 K N -2.422 117.898 120.400 -0.132 0.000 1.016 16 K HA -0.240 3.961 4.320 -0.198 0.000 0.786 16 K C -1.884 174.548 176.600 -0.281 0.000 1.947 16 K CA 0.340 56.511 56.287 -0.193 0.000 1.330 16 K CB -0.153 32.247 32.500 -0.167 0.000 2.468 16 K HN -0.393 7.789 8.250 -0.113 0.000 0.366 17 A N -1.002 121.555 122.820 -0.438 0.000 2.330 17 A HA 0.244 4.235 4.320 -0.549 0.000 0.327 17 A C 0.910 178.135 177.584 -0.598 0.000 1.155 17 A CA -0.629 50.981 52.037 -0.712 0.000 0.803 17 A CB 1.980 20.115 19.000 -1.442 0.000 1.208 17 A HN 0.102 8.004 8.150 -0.414 0.000 0.477 18 S N 2.986 118.416 115.700 -0.450 0.000 2.469 18 S HA -0.227 4.134 4.470 -0.181 0.000 0.238 18 S C -0.457 174.008 174.600 -0.225 0.000 0.998 18 S CA 2.488 60.547 58.200 -0.234 0.000 0.957 18 S CB 0.313 63.456 63.200 -0.095 0.000 0.764 18 S HN 0.638 8.708 8.310 -0.401 0.000 0.514 19 W N -5.888 115.241 121.300 -0.285 0.000 2.966 19 W HA 0.046 4.386 4.660 -0.533 0.000 0.406 19 W C -1.979 174.482 176.519 -0.098 0.000 1.027 19 W CA -2.216 54.843 57.345 -0.477 0.000 1.930 19 W CB -0.909 27.901 29.460 -1.084 0.000 1.144 19 W HN -0.721 6.754 8.180 -1.086 0.054 0.626 20 L N 1.085 122.133 121.223 -0.292 0.000 2.287 20 L HA 0.054 4.396 4.340 0.002 0.000 0.287 20 L C 0.132 176.975 176.870 -0.045 0.000 1.022 20 L CA 0.043 54.769 54.840 -0.191 0.000 0.814 20 L CB 0.264 42.061 42.059 -0.437 0.000 1.217 20 L HN -0.427 7.356 8.230 -0.430 0.188 0.420 21 G N 2.759 111.593 108.800 0.057 0.000 2.253 21 G HA2 -0.198 3.779 3.960 0.030 0.000 0.209 21 G HA3 -0.198 3.765 3.960 0.006 0.000 0.209 21 G C -1.290 173.663 174.900 0.089 0.000 0.997 21 G CA -0.456 44.670 45.100 0.043 0.000 0.640 21 G HN 0.429 8.790 8.290 0.119 0.000 0.496 22 E N 0.582 120.897 120.200 0.192 0.000 2.238 22 E HA 0.294 4.714 4.350 0.117 0.000 0.267 22 E C -1.019 175.787 176.600 0.343 0.000 0.887 22 E CA -1.635 54.906 56.400 0.235 0.000 0.769 22 E CB 1.779 31.646 29.700 0.278 0.000 1.187 22 E HN -0.201 8.237 8.360 0.247 0.070 0.416 23 Q N 4.481 124.409 119.800 0.214 0.000 2.540 23 Q HA -0.018 4.339 4.340 0.029 0.000 0.256 23 Q C -0.392 175.464 176.000 -0.240 0.000 1.084 23 Q CA -0.266 55.584 55.803 0.078 0.000 0.956 23 Q CB -0.128 28.700 28.738 0.150 0.000 1.303 23 Q HN 0.478 8.847 8.270 0.166 0.000 0.509 24 P HA -0.109 2.195 4.420 -3.527 0.000 0.234 24 P C -0.243 176.514 177.300 -0.905 0.000 1.167 24 P CA 1.911 64.037 63.100 -1.624 0.000 0.763 24 P CB 0.209 31.147 31.700 -1.269 0.000 0.835 25 Q N -3.752 115.764 119.800 -0.472 0.000 2.354 25 Q HA -0.126 3.968 4.340 -0.411 0.000 0.203 25 Q C -0.441 175.256 176.000 -0.504 0.000 0.933 25 Q CA 1.383 56.910 55.803 -0.460 0.000 0.901 25 Q CB 0.321 28.754 28.738 -0.507 0.000 1.007 25 Q HN 0.056 8.060 8.270 -0.318 0.075 0.495 26 F N -2.704 117.212 119.950 -0.057 0.000 2.942 26 F HA 0.141 4.712 4.527 0.072 0.000 0.324 26 F C -1.257 174.720 175.800 0.294 0.000 1.265 26 F CA -0.754 57.302 58.000 0.092 0.000 1.255 26 F CB -0.521 38.529 39.000 0.085 0.000 1.048 26 F HN -0.915 7.329 8.300 0.136 0.137 0.512 27 W N -0.250 121.110 121.300 0.101 0.000 2.436 27 W HA 0.146 4.886 4.660 0.132 0.000 0.347 27 W C -0.403 176.165 176.519 0.080 0.000 1.136 27 W CA -1.524 55.877 57.345 0.094 0.000 1.286 27 W CB 1.789 31.275 29.460 0.044 0.000 1.253 27 W HN -0.633 7.617 8.180 0.236 0.072 0.617 28 S N 1.250 117.107 115.700 0.262 0.000 2.722 28 S HA 0.173 4.740 4.470 0.162 0.000 0.292 28 S C 0.667 175.353 174.600 0.144 0.000 1.135 28 S CA -1.016 57.282 58.200 0.163 0.000 1.003 28 S CB 2.295 65.560 63.200 0.108 0.000 1.067 28 S HN -0.181 8.364 8.310 0.195 -0.119 0.546 29 K N 2.030 122.500 120.400 0.117 0.000 2.211 29 K HA -0.235 4.165 4.320 0.134 0.000 0.204 29 K C 2.220 178.880 176.600 0.100 0.000 1.047 29 K CA 3.753 60.107 56.287 0.112 0.000 0.935 29 K CB -0.090 32.464 32.500 0.091 0.000 0.728 29 K HN 0.611 8.923 8.250 0.104 0.000 0.452 30 T N -1.215 113.384 114.554 0.075 0.000 2.894 30 T HA -0.232 4.152 4.350 0.057 0.000 0.258 30 T C 1.545 176.272 174.700 0.045 0.000 1.043 30 T CA 3.938 66.071 62.100 0.055 0.000 1.141 30 T CB -0.049 68.842 68.868 0.038 0.000 0.873 30 T HN -0.371 7.877 8.240 0.074 0.036 0.449 31 Q N 1.892 121.701 119.800 0.014 0.000 2.077 31 Q HA -0.364 3.981 4.340 0.008 0.000 0.206 31 Q C 2.322 178.225 176.000 -0.160 0.000 0.989 31 Q CA 3.288 59.035 55.803 -0.093 0.000 0.853 31 Q CB -0.610 27.956 28.738 -0.285 0.000 0.907 31 Q HN -0.177 8.111 8.270 0.030 0.000 0.418 32 V N -0.510 119.403 119.914 -0.001 0.000 2.214 32 V HA -0.560 3.662 4.120 0.170 0.000 0.247 32 V C 1.711 177.885 176.094 0.134 0.000 1.051 32 V CA 4.092 66.477 62.300 0.142 0.000 1.003 32 V CB -0.301 31.678 31.823 0.261 0.000 0.635 32 V HN -0.184 8.052 8.190 0.076 0.000 0.447 33 L N -2.428 118.880 121.223 0.142 0.000 2.189 33 L HA -0.413 4.047 4.340 0.199 0.000 0.214 33 L C 2.397 179.306 176.870 0.064 0.000 1.097 33 L CA 2.923 57.844 54.840 0.135 0.000 0.764 33 L CB -0.709 41.416 42.059 0.110 0.000 0.900 33 L HN -0.612 7.706 8.230 0.145 0.000 0.436 34 D N -0.637 119.800 120.400 0.062 0.000 2.144 34 D HA -0.222 4.470 4.640 0.086 0.000 0.200 34 D C 2.458 178.832 176.300 0.123 0.000 0.978 34 D CA 3.923 57.993 54.000 0.117 0.000 0.833 34 D CB -0.046 40.876 40.800 0.203 0.000 0.961 34 D HN -0.101 8.175 8.370 0.058 0.128 0.470 35 W N 0.762 121.820 121.300 -0.404 0.000 2.476 35 W HA -0.199 3.881 4.660 -0.967 0.000 0.281 35 W C 0.950 177.303 176.519 -0.275 0.000 1.230 35 W CA 3.557 60.409 57.345 -0.822 0.000 1.287 35 W CB 0.389 29.035 29.460 -1.357 0.000 1.108 35 W HN -0.155 7.861 8.180 -0.085 0.112 0.567 36 I N -0.783 119.657 120.570 -0.217 0.000 2.142 36 I HA -0.749 2.976 4.170 -0.740 0.000 0.240 36 I C 1.736 177.677 176.117 -0.294 0.000 1.078 36 I CA 4.382 65.462 61.300 -0.368 0.000 1.343 36 I CB -0.380 37.562 38.000 -0.096 0.000 1.046 36 I HN -0.324 7.773 8.210 0.002 0.114 0.405 37 S N -0.387 115.257 115.700 -0.092 0.000 2.387 37 S HA -0.470 3.998 4.470 -0.002 0.000 0.230 37 S C 1.801 176.362 174.600 -0.066 0.000 1.035 37 S CA 3.477 61.655 58.200 -0.036 0.000 1.014 37 S CB -0.031 63.170 63.200 0.002 0.000 0.836 37 S HN -0.563 7.723 8.310 -0.040 0.000 0.466 38 Y N 1.384 121.567 120.300 -0.195 0.000 2.145 38 Y HA -0.326 4.199 4.550 -0.041 0.000 0.286 38 Y C 1.642 177.388 175.900 -0.257 0.000 1.145 38 Y CA 3.168 61.173 58.100 -0.158 0.000 1.148 38 Y CB -0.505 37.908 38.460 -0.077 0.000 0.981 38 Y HN -0.667 7.494 8.280 -0.011 0.112 0.507 39 Q N -2.561 116.587 119.800 -1.086 0.000 2.311 39 Q HA -0.226 3.330 4.340 -1.307 0.000 0.203 39 Q C 2.354 178.032 176.000 -0.537 0.000 0.954 39 Q CA 2.886 58.047 55.803 -1.070 0.000 0.885 39 Q CB 0.161 28.233 28.738 -1.111 0.000 0.963 39 Q HN -0.555 7.072 8.270 -0.935 0.082 0.471 40 V N 0.259 119.963 119.914 -0.350 0.000 2.719 40 V HA -0.339 3.731 4.120 -0.084 0.000 0.252 40 V C 1.626 177.687 176.094 -0.054 0.000 1.065 40 V CA 4.038 66.271 62.300 -0.112 0.000 1.086 40 V CB -0.180 31.655 31.823 0.021 0.000 0.700 40 V HN 0.338 8.164 8.190 -0.374 0.139 0.467 41 E N -0.756 119.385 120.200 -0.098 0.000 2.318 41 E HA -0.110 4.233 4.350 -0.012 0.000 0.193 41 E C 1.581 178.143 176.600 -0.063 0.000 0.998 41 E CA 1.389 57.763 56.400 -0.044 0.000 0.859 41 E CB -0.361 29.334 29.700 -0.009 0.000 0.812 41 E HN -0.089 8.153 8.360 -0.157 0.023 0.492 42 K N -1.847 118.463 120.400 -0.150 0.000 2.137 42 K HA -0.076 4.208 4.320 -0.060 0.000 0.202 42 K C 1.072 177.608 176.600 -0.106 0.000 1.052 42 K CA 1.819 58.026 56.287 -0.134 0.000 0.961 42 K CB 0.171 32.524 32.500 -0.245 0.000 0.741 42 K HN -0.576 7.522 8.250 -0.254 0.000 0.452 43 N N -2.170 116.451 118.700 -0.132 0.000 2.521 43 N HA 0.032 4.732 4.740 -0.067 0.000 0.188 43 N C -0.650 174.864 175.510 0.007 0.000 1.146 43 N CA 0.890 53.897 53.050 -0.071 0.000 0.893 43 N CB 0.556 38.978 38.487 -0.109 0.000 0.975 43 N HN -0.540 7.723 8.380 -0.194 0.000 0.451 44 K N -5.545 114.859 120.400 0.008 0.000 3.209 44 K HA -0.402 3.925 4.320 0.012 0.000 0.289 44 K C -1.418 175.223 176.600 0.068 0.000 1.191 44 K CA 0.983 57.286 56.287 0.027 0.000 0.851 44 K CB -2.178 30.332 32.500 0.016 0.000 1.242 44 K HN -0.233 7.815 8.250 -0.023 0.188 0.480 45 Y N -0.055 120.212 120.300 -0.054 0.000 2.526 45 Y HA -0.154 4.376 4.550 -0.034 0.000 0.330 45 Y C 0.726 176.614 175.900 -0.020 0.000 1.156 45 Y CA 0.755 58.831 58.100 -0.040 0.000 1.419 45 Y CB 0.536 38.962 38.460 -0.055 0.000 1.250 45 Y HN -0.768 7.562 8.280 0.159 0.046 0.540 46 D N 6.687 126.805 120.400 -0.470 0.000 2.228 46 D HA -0.251 4.286 4.640 -0.172 0.000 0.203 46 D C 0.322 176.477 176.300 -0.242 0.000 0.988 46 D CA 2.192 55.994 54.000 -0.329 0.000 0.864 46 D CB 0.261 40.846 40.800 -0.359 0.000 0.928 46 D HN 0.183 8.155 8.370 -0.663 0.000 0.469 47 A N -1.827 120.789 122.820 -0.339 0.000 2.860 47 A HA -0.259 4.213 4.320 0.253 0.000 0.267 47 A C -0.917 176.671 177.584 0.007 0.000 1.421 47 A CA 1.064 53.127 52.037 0.043 0.000 0.831 47 A CB -1.476 17.636 19.000 0.187 0.000 1.041 47 A HN -0.200 7.357 8.150 -0.933 0.033 0.623 48 S N -2.554 113.066 115.700 -0.133 0.000 2.561 48 S HA 0.029 4.501 4.470 0.004 0.000 0.245 48 S C 0.250 174.817 174.600 -0.055 0.000 1.001 48 S CA -0.438 57.723 58.200 -0.064 0.000 1.002 48 S CB 0.673 63.823 63.200 -0.084 0.000 0.805 48 S HN -0.267 7.813 8.310 -0.324 0.035 0.458 49 A N 0.384 123.189 122.820 -0.026 0.000 1.817 49 A HA 0.105 4.420 4.320 -0.009 0.000 0.204 49 A C -0.344 177.231 177.584 -0.015 0.000 1.741 49 A CA -0.156 51.888 52.037 0.012 0.000 1.196 49 A CB 0.951 20.002 19.000 0.084 0.000 1.211 49 A HN -0.423 7.639 8.150 -0.004 0.085 0.450 50 I N 1.030 121.586 120.570 -0.024 0.000 2.880 50 I HA -0.345 3.781 4.170 -0.075 0.000 0.296 50 I C -0.576 175.319 176.117 -0.370 0.000 1.220 50 I CA 0.866 62.052 61.300 -0.191 0.000 1.435 50 I CB 0.219 38.026 38.000 -0.322 0.000 1.339 50 I HN -0.449 7.818 8.210 0.094 0.000 0.583 51 D N 7.190 127.430 120.400 -0.265 0.000 2.505 51 D HA 0.248 4.799 4.640 -0.148 0.000 0.242 51 D C 0.098 176.338 176.300 -0.101 0.000 1.136 51 D CA -1.369 52.529 54.000 -0.170 0.000 0.954 51 D CB -0.786 39.963 40.800 -0.085 0.000 1.002 51 D HN -0.119 8.139 8.370 -0.187 0.000 0.512 52 F N 2.055 122.079 119.950 0.123 0.000 2.236 52 F HA -0.314 4.329 4.527 0.194 0.000 0.302 52 F C 0.487 176.347 175.800 0.101 0.000 1.073 52 F CA 2.497 60.577 58.000 0.134 0.000 1.336 52 F CB -0.373 38.690 39.000 0.105 0.000 1.040 52 F HN -0.433 7.623 8.300 -0.408 0.000 0.507 53 S N -3.358 112.474 115.700 0.221 0.000 2.423 53 S HA -0.202 4.358 4.470 0.151 0.000 0.231 53 S C 1.084 175.741 174.600 0.094 0.000 1.014 53 S CA 2.195 60.478 58.200 0.140 0.000 0.965 53 S CB 0.059 63.318 63.200 0.098 0.000 0.785 53 S HN -0.076 8.320 8.310 0.198 0.032 0.495 54 R N -0.841 119.698 120.500 0.065 0.000 2.173 54 R HA -0.031 4.320 4.340 0.018 0.000 0.208 54 R C 0.519 176.844 176.300 0.042 0.000 1.035 54 R CA 0.023 56.134 56.100 0.018 0.000 1.004 54 R CB 0.501 30.770 30.300 -0.051 0.000 0.917 54 R HN -0.144 8.001 8.270 0.061 0.162 0.462 55 C N 1.006 120.381 119.300 0.124 0.000 3.031 55 C HA -0.041 4.517 4.460 0.163 0.000 0.489 55 C C -0.275 174.829 174.990 0.190 0.000 1.020 55 C CA 0.670 59.819 59.018 0.218 0.000 1.104 55 C CB -2.272 25.735 27.740 0.444 0.000 1.470 55 C HN -0.543 7.668 8.230 0.154 0.112 0.583 56 D N 4.756 125.231 120.400 0.125 0.000 2.340 56 D HA 0.050 4.760 4.640 0.117 0.000 0.217 56 D C -0.659 175.705 176.300 0.107 0.000 1.081 56 D CA 0.378 54.442 54.000 0.106 0.000 0.842 56 D CB 0.819 41.661 40.800 0.071 0.000 0.934 56 D HN 0.062 8.446 8.370 0.091 0.041 0.511 57 M N -0.410 119.270 119.600 0.133 0.000 2.246 57 M HA -0.094 4.439 4.480 0.089 0.000 0.350 57 M C 1.036 177.423 176.300 0.145 0.000 1.406 57 M CA 0.871 56.247 55.300 0.126 0.000 1.089 57 M CB 0.162 32.851 32.600 0.148 0.000 1.782 57 M HN -0.631 7.671 8.290 0.159 0.083 0.457 58 D N 3.226 123.695 120.400 0.115 0.000 2.120 58 D HA -0.220 4.572 4.640 0.141 -0.068 0.202 58 D C 0.250 176.661 176.300 0.185 0.000 0.972 58 D CA 2.138 56.218 54.000 0.132 0.000 0.837 58 D CB 1.042 41.900 40.800 0.096 0.000 0.989 58 D HN 0.604 9.026 8.370 0.086 0.000 0.469 59 G N -3.634 105.244 108.800 0.130 0.000 4.309 59 G HA2 -0.030 4.056 3.960 0.210 0.000 0.201 59 G HA3 -0.030 4.247 3.960 0.166 -0.218 0.201 59 G C -0.358 174.506 174.900 -0.060 0.000 1.024 59 G CA 0.313 45.483 45.100 0.117 0.000 1.007 59 G HN -0.563 7.774 8.290 0.077 0.000 0.348 60 A N 1.974 124.737 122.820 -0.096 0.000 2.019 60 A HA -0.050 4.134 4.320 -0.227 0.000 0.219 60 A C 1.219 178.744 177.584 -0.099 0.000 1.164 60 A CA 2.615 54.558 52.037 -0.156 0.000 0.644 60 A CB -0.257 18.643 19.000 -0.168 0.000 0.805 60 A HN -0.448 7.822 8.150 -0.062 -0.157 0.449 61 T N -1.336 113.193 114.554 -0.043 0.000 2.985 61 T HA -0.237 4.096 4.350 -0.029 0.000 0.266 61 T C 1.189 175.887 174.700 -0.004 0.000 1.076 61 T CA 3.710 65.800 62.100 -0.016 0.000 1.135 61 T CB -0.118 68.758 68.868 0.015 0.000 0.890 61 T HN -0.167 8.028 8.240 -0.020 0.033 0.480 62 L N 1.759 122.982 121.223 0.000 0.000 2.027 62 L HA -0.161 4.231 4.340 0.087 0.000 0.206 62 L C 0.471 177.307 176.870 -0.057 0.000 1.074 62 L CA 2.784 57.634 54.840 0.017 0.000 0.745 62 L CB -0.025 42.049 42.059 0.025 0.000 0.898 62 L HN -0.483 7.609 8.230 -0.003 0.136 0.433 63 C N -5.515 113.695 119.300 -0.150 0.000 2.432 63 C HA -0.253 4.096 4.460 -0.184 0.000 0.280 63 C C 0.988 175.921 174.990 -0.095 0.000 1.353 63 C CA 0.997 59.911 59.018 -0.173 0.000 1.766 63 C CB 0.771 28.361 27.740 -0.251 0.000 1.924 63 C HN -0.597 7.527 8.230 -0.177 0.000 0.509 64 N N -0.544 118.111 118.700 -0.074 0.000 2.395 64 N HA 0.052 4.761 4.740 -0.050 0.000 0.175 64 N C 0.309 175.808 175.510 -0.019 0.000 1.029 64 N CA 1.512 54.533 53.050 -0.048 0.000 0.897 64 N CB 0.381 38.837 38.487 -0.053 0.000 0.991 64 N HN -0.615 7.592 8.380 -0.081 0.124 0.441 65 C N -0.754 118.544 119.300 -0.004 0.000 2.837 65 C HA -0.309 4.264 4.460 -0.003 -0.114 0.381 65 C C -0.241 174.761 174.990 0.021 0.000 1.298 65 C CA 2.028 61.054 59.018 0.012 0.000 2.083 65 C CB 0.318 28.082 27.740 0.041 0.000 2.664 65 C HN -0.314 7.718 8.230 -0.008 0.194 0.736 66 A N 0.980 123.800 122.820 -0.001 0.000 2.294 66 A HA 0.271 4.587 4.320 -0.006 0.000 0.330 66 A C 0.084 177.631 177.584 -0.062 0.000 1.133 66 A CA -1.622 50.401 52.037 -0.024 0.000 0.836 66 A CB 2.240 21.215 19.000 -0.042 0.000 1.190 66 A HN -0.321 8.022 8.150 -0.014 -0.202 0.492 67 L N 1.024 122.138 121.223 -0.181 0.000 1.956 67 L HA -0.372 3.727 4.340 -0.402 0.000 0.216 67 L C 1.498 178.268 176.870 -0.167 0.000 1.073 67 L CA 3.430 58.059 54.840 -0.350 0.000 0.762 67 L CB -0.691 41.026 42.059 -0.569 0.000 0.889 67 L HN 0.496 8.621 8.230 -0.175 0.000 0.433 68 E N -2.838 117.282 120.200 -0.133 0.000 2.171 68 E HA -0.346 3.951 4.350 -0.088 0.000 0.197 68 E C 2.789 179.336 176.600 -0.087 0.000 0.997 68 E CA 3.128 59.472 56.400 -0.093 0.000 0.810 68 E CB -1.045 28.609 29.700 -0.076 0.000 0.738 68 E HN 0.375 8.652 8.360 -0.139 0.000 0.467 69 E N -0.902 119.247 120.200 -0.086 0.000 2.028 69 E HA -0.240 4.046 4.350 -0.108 0.000 0.191 69 E C 2.425 178.934 176.600 -0.152 0.000 0.988 69 E CA 2.632 58.971 56.400 -0.102 0.000 0.799 69 E CB -0.294 29.361 29.700 -0.075 0.000 0.755 69 E HN -0.119 8.058 8.360 -0.081 0.134 0.447 70 L N -3.379 117.799 121.223 -0.076 0.000 2.187 70 L HA -0.331 3.829 4.340 -0.301 0.000 0.213 70 L C 2.560 179.404 176.870 -0.043 0.000 1.100 70 L CA 3.099 57.927 54.840 -0.021 0.000 0.765 70 L CB -0.646 41.601 42.059 0.313 0.000 0.904 70 L HN -0.134 8.081 8.230 -0.026 0.000 0.437 71 R N -3.037 117.434 120.500 -0.048 0.000 2.193 71 R HA -0.119 4.390 4.340 0.011 -0.162 0.213 71 R C 1.462 177.707 176.300 -0.092 0.000 1.055 71 R CA 2.517 58.593 56.100 -0.040 0.000 0.995 71 R CB 0.071 30.347 30.300 -0.041 0.000 0.893 71 R HN -0.479 7.616 8.270 -0.059 0.140 0.459 72 L N -2.042 119.093 121.223 -0.147 0.000 2.477 72 L HA -0.149 4.128 4.340 -0.105 0.000 0.220 72 L C 1.096 177.831 176.870 -0.225 0.000 1.106 72 L CA 2.467 57.218 54.840 -0.148 0.000 0.851 72 L CB 0.429 42.414 42.059 -0.123 0.000 0.994 72 L HN -0.237 7.723 8.230 -0.160 0.173 0.462 73 V N -2.098 117.564 119.914 -0.419 0.000 3.263 73 V HA -0.133 3.759 4.120 -0.379 0.000 0.248 73 V C -0.296 175.418 176.094 -0.633 0.000 1.145 73 V CA 2.558 64.479 62.300 -0.632 0.000 1.107 73 V CB 1.245 32.464 31.823 -1.007 0.000 0.797 73 V HN -0.257 7.511 8.190 -0.455 0.149 0.467 74 F N -2.870 117.040 119.950 -0.067 0.000 2.764 74 F HA 0.324 4.763 4.527 -0.148 0.000 0.310 74 F C -0.122 175.607 175.800 -0.119 0.000 1.124 74 F CA -2.007 55.928 58.000 -0.108 0.000 1.252 74 F CB -0.067 38.880 39.000 -0.087 0.000 1.010 74 F HN -0.261 7.765 8.300 -0.456 0.000 0.518 75 G N 0.550 109.353 108.800 0.004 0.000 2.578 75 G HA2 -0.443 3.543 3.960 -0.004 0.000 0.275 75 G HA3 -0.443 3.555 3.960 0.063 0.000 0.275 75 G C -1.470 173.421 174.900 -0.016 0.000 1.271 75 G CA 0.243 45.350 45.100 0.011 0.000 0.941 75 G HN -0.387 7.796 8.290 -0.067 0.067 0.564 76 P HA -0.031 4.373 4.420 -0.027 0.000 0.234 76 P C 0.119 177.333 177.300 -0.143 0.000 1.167 76 P CA 1.452 64.526 63.100 -0.044 0.000 0.763 76 P CB -0.007 31.703 31.700 0.017 0.000 0.835 77 L N -0.332 120.709 121.223 -0.303 0.000 2.217 77 L HA -0.095 3.986 4.340 -0.432 0.000 0.211 77 L C 1.058 177.841 176.870 -0.144 0.000 1.107 77 L CA 1.125 55.715 54.840 -0.417 0.000 0.783 77 L CB -0.618 40.984 42.059 -0.760 0.000 0.919 77 L HN -0.558 7.417 8.230 -0.292 0.080 0.442 78 G N -1.556 107.251 108.800 0.012 0.000 2.469 78 G HA2 -0.519 3.599 3.960 0.262 0.000 0.219 78 G HA3 -0.519 3.669 3.960 0.184 -0.117 0.219 78 G C 0.381 175.343 174.900 0.103 0.000 1.150 78 G CA 2.610 47.804 45.100 0.156 0.000 0.763 78 G HN -0.315 7.949 8.290 0.005 0.029 0.561 79 D N 0.463 120.883 120.400 0.033 0.000 2.190 79 D HA -0.285 4.385 4.640 0.051 0.000 0.200 79 D C 2.260 178.597 176.300 0.062 0.000 0.992 79 D CA 3.294 57.317 54.000 0.039 0.000 0.854 79 D CB 0.005 40.806 40.800 0.003 0.000 0.936 79 D HN -0.400 7.959 8.370 -0.001 0.010 0.462 80 Q N -1.793 118.015 119.800 0.014 0.000 2.165 80 Q HA -0.050 4.303 4.340 0.022 0.000 0.197 80 Q C 2.655 178.683 176.000 0.047 0.000 0.952 80 Q CA 1.698 57.501 55.803 -0.000 0.000 0.848 80 Q CB 0.314 29.001 28.738 -0.085 0.000 0.931 80 Q HN -0.201 7.899 8.270 -0.027 0.153 0.470 81 L N 0.944 122.204 121.223 0.062 0.000 2.017 81 L HA -0.349 4.247 4.340 0.190 -0.141 0.208 81 L C 2.174 179.234 176.870 0.316 0.000 1.073 81 L CA 3.222 58.190 54.840 0.213 0.000 0.745 81 L CB -0.462 41.703 42.059 0.177 0.000 0.894 81 L HN -0.177 7.989 8.230 0.018 0.075 0.432 82 H N -0.513 118.649 119.070 0.152 0.000 2.319 82 H HA -0.557 4.057 4.556 0.096 0.000 0.297 82 H C 1.724 177.099 175.328 0.078 0.000 1.097 82 H CA 4.159 60.267 56.048 0.101 0.000 1.285 82 H CB 0.545 30.348 29.762 0.070 0.000 1.368 82 H HN 0.510 8.977 8.280 0.311 0.000 0.495 83 A N -3.191 119.676 122.820 0.079 0.000 1.948 83 A HA -0.398 3.898 4.320 -0.040 0.000 0.220 83 A C 2.129 179.714 177.584 0.001 0.000 1.177 83 A CA 2.951 54.996 52.037 0.013 0.000 0.636 83 A CB -0.862 18.178 19.000 0.067 0.000 0.815 83 A HN -0.178 8.084 8.150 0.186 0.000 0.449 84 Q N -2.001 117.855 119.800 0.094 0.000 2.062 84 Q HA -0.226 4.199 4.340 0.140 0.000 0.196 84 Q C 2.571 178.595 176.000 0.041 0.000 0.967 84 Q CA 2.786 58.691 55.803 0.170 0.000 0.832 84 Q CB 0.156 29.156 28.738 0.437 0.000 0.899 84 Q HN -0.622 7.609 8.270 0.145 0.125 0.442 85 L N -0.501 120.689 121.223 -0.056 0.000 2.187 85 L HA -0.378 3.749 4.340 -0.356 0.000 0.213 85 L C 2.192 178.911 176.870 -0.253 0.000 1.100 85 L CA 3.070 57.753 54.840 -0.261 0.000 0.765 85 L CB -0.473 41.410 42.059 -0.293 0.000 0.904 85 L HN 0.262 8.521 8.230 0.050 0.000 0.437 86 R N -2.302 118.033 120.500 -0.275 0.000 2.148 86 R HA -0.232 3.948 4.340 -0.267 0.000 0.227 86 R C 2.335 178.553 176.300 -0.138 0.000 1.103 86 R CA 3.235 59.180 56.100 -0.259 0.000 0.983 86 R CB -0.270 29.838 30.300 -0.320 0.000 0.874 86 R HN 0.111 8.182 8.270 -0.281 0.031 0.451 87 D N -0.224 120.122 120.400 -0.090 0.000 2.216 87 D HA -0.035 4.582 4.640 -0.037 0.000 0.208 87 D C 1.867 178.142 176.300 -0.042 0.000 0.960 87 D CA 2.880 56.857 54.000 -0.038 0.000 0.861 87 D CB 0.197 41.005 40.800 0.012 0.000 0.985 87 D HN -0.358 7.804 8.370 -0.086 0.156 0.493 88 L N -1.531 119.648 121.223 -0.074 0.000 1.989 88 L HA -0.370 3.956 4.340 -0.023 0.000 0.211 88 L C 1.603 178.404 176.870 -0.114 0.000 1.071 88 L CA 3.415 58.200 54.840 -0.092 0.000 0.749 88 L CB -0.004 41.935 42.059 -0.200 0.000 0.890 88 L HN -0.404 7.690 8.230 -0.092 0.081 0.431 89 T N -6.849 107.609 114.554 -0.159 0.000 2.821 89 T HA -0.369 3.899 4.350 -0.137 0.000 0.267 89 T C 1.616 176.267 174.700 -0.081 0.000 1.046 89 T CA 2.504 64.522 62.100 -0.136 0.000 1.139 89 T CB 0.226 68.998 68.868 -0.160 0.000 0.871 89 T HN -0.609 7.516 8.240 -0.192 0.000 0.454 90 S N 1.793 117.450 115.700 -0.072 0.000 2.365 90 S HA -0.323 4.121 4.470 -0.043 0.000 0.225 90 S C 0.112 174.696 174.600 -0.027 0.000 1.039 90 S CA 1.835 60.008 58.200 -0.045 0.000 1.033 90 S CB 0.275 63.452 63.200 -0.038 0.000 0.887 90 S HN -0.556 7.631 8.310 -0.088 0.070 0.447 91 S N -0.483 115.203 115.700 -0.022 0.000 3.585 91 S HA -0.402 4.068 4.470 0.000 0.000 0.638 91 S C -1.865 172.735 174.600 -0.001 0.000 2.340 91 S CA 1.283 59.478 58.200 -0.007 0.000 2.517 91 S CB -0.453 62.742 63.200 -0.007 0.000 0.329 91 S HN -0.327 7.967 8.310 -0.028 0.000 1.795 92 S N 0.000 115.702 115.700 0.003 0.000 2.498 92 S HA 0.000 4.473 4.470 0.005 0.000 0.327 92 S CA 0.000 58.203 58.200 0.005 0.000 1.107 92 S CB 0.000 63.205 63.200 0.008 0.000 0.593 92 S HN 0.000 8.313 8.310 0.005 0.000 0.517