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 2fnb_5_A DATA FIRST_RESID 1 DATA SEQUENCE MRGSEVPQLT DLSFVDITDS SIGLRWTPLN SSTIIGYRIT VVAAGEGIPI DATA SEQUENCE FEDFVDSSVG YYTVTGLEPG IDYDISVITL INGGESAPTT LTQQT 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 M HA 0.000 4.481 4.480 0.001 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 R N 1.028 121.528 120.500 0.001 0.000 2.725 2 R HA 0.729 5.070 4.340 0.001 0.000 0.277 2 R C -1.540 174.760 176.300 0.000 0.000 0.987 2 R CA -0.190 55.911 56.100 0.001 0.000 0.901 2 R CB 2.050 32.351 30.300 0.001 0.000 1.207 2 R HN 0.617 8.887 8.270 0.000 0.000 0.463 3 G N 2.627 111.427 108.800 0.000 0.000 3.112 3 G HA2 0.046 4.005 3.960 -0.001 0.000 0.234 3 G HA3 0.046 4.005 3.960 -0.001 0.000 0.234 3 G C -1.442 173.457 174.900 -0.001 0.000 3.847 3 G CA -0.470 44.630 45.100 -0.001 0.000 0.449 3 G HN 0.752 9.043 8.290 0.001 0.000 0.332 4 S N 1.681 117.381 115.700 -0.000 0.000 2.541 4 S HA 0.312 4.780 4.470 -0.002 0.000 0.280 4 S C 0.159 174.759 174.600 -0.001 0.000 1.112 4 S CA -0.584 57.615 58.200 -0.001 0.000 0.925 4 S CB 2.895 66.096 63.200 0.000 0.000 1.067 4 S HN -0.284 8.026 8.310 0.000 0.000 0.479 5 E N 4.074 124.272 120.200 -0.003 0.000 2.179 5 E HA 0.058 4.406 4.350 -0.002 0.000 0.236 5 E C -0.916 175.683 176.600 -0.001 0.000 0.843 5 E CA 0.868 57.267 56.400 -0.003 0.000 1.245 5 E CB 0.430 30.127 29.700 -0.006 0.000 1.113 5 E HN 0.311 8.669 8.360 -0.004 0.000 0.548 6 V N -0.884 119.029 119.914 -0.002 0.000 2.709 6 V HA 0.296 4.420 4.120 0.006 0.000 0.308 6 V C -2.382 173.711 176.094 -0.001 0.000 1.062 6 V CA -2.611 59.690 62.300 0.002 0.000 0.901 6 V CB 2.419 34.243 31.823 0.001 0.000 1.003 6 V HN -0.251 7.936 8.190 -0.005 0.000 0.425 7 P HA 0.178 4.594 4.420 -0.005 0.000 0.271 7 P C -0.480 176.814 177.300 -0.009 0.000 1.233 7 P CA -0.337 62.763 63.100 0.001 0.000 0.764 7 P CB -0.025 31.683 31.700 0.012 0.000 0.825 8 Q N 3.829 123.612 119.800 -0.029 0.000 2.407 8 Q HA 0.010 4.313 4.340 -0.062 0.000 0.214 8 Q C -0.646 175.307 176.000 -0.080 0.000 1.043 8 Q CA -0.760 55.008 55.803 -0.059 0.000 0.983 8 Q CB 0.705 29.404 28.738 -0.064 0.000 1.211 8 Q HN 0.267 8.521 8.270 -0.027 0.000 0.564 9 L N 1.789 122.923 121.223 -0.149 0.000 2.448 9 L HA 0.128 4.393 4.340 -0.125 0.000 0.278 9 L C 0.822 177.637 176.870 -0.091 0.000 1.201 9 L CA -0.305 54.433 54.840 -0.170 0.000 1.036 9 L CB -1.711 40.121 42.059 -0.378 0.000 1.325 9 L HN 0.481 8.603 8.230 -0.179 0.000 0.441 10 T N 3.713 118.237 114.554 -0.050 0.000 2.929 10 T HA -0.183 4.323 4.350 -0.046 -0.183 0.271 10 T C 0.555 175.243 174.700 -0.021 0.000 1.085 10 T CA 3.112 65.191 62.100 -0.034 0.000 1.125 10 T CB 0.009 68.865 68.868 -0.020 0.000 0.874 10 T HN -0.182 8.004 8.240 -0.042 0.029 0.494 11 D N -0.466 119.937 120.400 0.006 0.000 2.339 11 D HA 0.033 4.678 4.640 0.009 0.000 0.217 11 D C -1.283 175.047 176.300 0.051 0.000 1.050 11 D CA 0.451 54.470 54.000 0.032 0.000 0.856 11 D CB 0.343 41.179 40.800 0.061 0.000 0.922 11 D HN -0.088 8.252 8.370 0.012 0.037 0.518 12 L N 1.410 122.648 121.223 0.025 0.000 2.660 12 L HA -0.161 4.441 4.340 0.202 -0.142 0.272 12 L C -0.886 175.941 176.870 -0.071 0.000 1.194 12 L CA 1.118 55.978 54.840 0.033 0.000 0.945 12 L CB -1.583 40.431 42.059 -0.074 0.000 1.212 12 L HN -0.399 7.630 8.230 -0.019 0.190 0.490 13 S N 5.094 120.783 115.700 -0.019 0.000 2.588 13 S HA 0.313 4.553 4.470 -0.383 0.000 0.275 13 S C -1.814 172.798 174.600 0.019 0.000 1.130 13 S CA -0.882 57.226 58.200 -0.153 0.000 0.855 13 S CB 3.634 66.807 63.200 -0.046 0.000 1.116 13 S HN 0.700 9.104 8.310 0.157 0.000 0.472 14 F N 1.828 121.784 119.950 0.011 0.000 2.483 14 F HA 0.735 5.380 4.527 -0.036 -0.139 0.329 14 F C -0.081 175.707 175.800 -0.021 0.000 1.064 14 F CA -2.839 55.149 58.000 -0.019 0.000 0.986 14 F CB 1.999 40.985 39.000 -0.025 0.000 1.218 14 F HN 0.139 8.288 8.300 -0.253 0.000 0.484 15 V N -3.352 116.661 119.914 0.165 0.000 3.182 15 V HA 0.409 4.584 4.120 0.092 0.000 0.308 15 V C -1.393 174.736 176.094 0.059 0.000 1.240 15 V CA -2.460 59.898 62.300 0.096 0.000 1.063 15 V CB 3.949 35.833 31.823 0.103 0.000 1.076 15 V HN 0.430 8.576 8.190 0.132 0.122 0.446 16 D N -1.238 119.192 120.400 0.051 0.000 2.740 16 D HA -0.276 4.379 4.640 0.025 0.000 0.231 16 D C -0.303 175.995 176.300 -0.004 0.000 1.194 16 D CA 1.295 55.311 54.000 0.027 0.000 0.673 16 D CB -0.727 40.098 40.800 0.042 0.000 0.995 16 D HN 0.280 8.685 8.370 0.058 0.000 0.411 17 I N -2.124 118.449 120.570 0.005 0.000 3.309 17 I HA -0.091 4.055 4.170 -0.040 0.000 0.287 17 I C 0.295 176.397 176.117 -0.025 0.000 1.221 17 I CA -1.618 59.674 61.300 -0.012 0.000 1.575 17 I CB -3.012 35.000 38.000 0.021 0.000 1.254 17 I HN 0.071 8.294 8.210 0.022 0.000 0.600 18 T N 2.490 117.025 114.554 -0.032 0.000 2.748 18 T HA -0.041 4.299 4.350 -0.017 0.000 0.304 18 T C 0.414 175.090 174.700 -0.041 0.000 1.041 18 T CA 0.166 62.249 62.100 -0.028 0.000 1.033 18 T CB 1.702 70.555 68.868 -0.024 0.000 0.995 18 T HN -0.191 7.933 8.240 -0.038 0.093 0.536 19 D N -0.218 120.164 120.400 -0.030 0.000 2.378 19 D HA -0.014 4.606 4.640 -0.033 0.000 0.227 19 D C -0.319 175.957 176.300 -0.040 0.000 1.012 19 D CA 1.983 55.965 54.000 -0.030 0.000 0.905 19 D CB 0.254 41.045 40.800 -0.014 0.000 0.895 19 D HN 0.201 8.559 8.370 -0.020 0.000 0.532 20 S N -6.995 108.678 115.700 -0.046 0.000 2.559 20 S HA 0.101 4.548 4.470 -0.038 0.000 0.226 20 S C -1.265 173.298 174.600 -0.062 0.000 1.030 20 S CA -0.194 57.980 58.200 -0.044 0.000 0.956 20 S CB 1.455 64.638 63.200 -0.028 0.000 0.900 20 S HN -0.309 7.882 8.310 -0.044 0.093 0.510 21 S N -1.887 113.760 115.700 -0.088 0.000 2.645 21 S HA 0.159 4.597 4.470 -0.125 -0.044 0.268 21 S C -2.604 171.909 174.600 -0.145 0.000 1.110 21 S CA -0.244 57.889 58.200 -0.111 0.000 0.823 21 S CB 1.885 65.036 63.200 -0.081 0.000 1.091 21 S HN -0.772 7.484 8.310 -0.089 0.000 0.466 22 I N -0.052 120.401 120.570 -0.197 0.000 2.619 22 I HA 0.586 4.860 4.170 -0.153 -0.196 0.292 22 I C -1.888 174.076 176.117 -0.256 0.000 1.100 22 I CA -2.187 58.978 61.300 -0.224 0.000 1.043 22 I CB 4.373 42.178 38.000 -0.325 0.000 1.239 22 I HN 0.422 8.507 8.210 -0.208 0.000 0.420 23 G N 5.557 114.249 108.800 -0.181 0.000 2.477 23 G HA2 0.794 4.650 3.960 -0.357 0.000 0.304 23 G HA3 0.794 4.677 3.960 -0.129 0.000 0.304 23 G C -2.110 172.660 174.900 -0.217 0.000 1.175 23 G CA -1.668 43.290 45.100 -0.237 0.000 0.907 23 G HN 0.552 8.779 8.290 -0.105 0.000 0.509 24 L N -0.501 120.499 121.223 -0.371 0.000 2.409 24 L HA 0.643 5.257 4.340 0.197 -0.156 0.262 24 L C -1.158 175.495 176.870 -0.362 0.000 0.992 24 L CA -0.300 54.485 54.840 -0.092 0.000 0.817 24 L CB 4.876 47.065 42.059 0.217 0.000 1.350 24 L HN 0.713 8.507 8.230 -0.726 0.000 0.411 25 R N -0.503 119.959 120.500 -0.064 0.000 2.744 25 R HA 0.824 5.071 4.340 -0.402 -0.148 0.279 25 R C -1.741 174.627 176.300 0.113 0.000 0.977 25 R CA -1.044 54.982 56.100 -0.124 0.000 0.906 25 R CB 4.100 34.407 30.300 0.011 0.000 1.197 25 R HN 0.817 9.066 8.270 0.147 0.109 0.463 26 W N 0.163 121.443 121.300 -0.033 0.000 2.961 26 W HA 0.546 5.338 4.660 -0.066 -0.171 0.368 26 W C -2.637 173.848 176.519 -0.057 0.000 1.213 26 W CA -1.019 56.280 57.345 -0.076 0.000 1.173 26 W CB 0.764 30.130 29.460 -0.157 0.000 1.487 26 W HN 0.672 8.592 8.180 -0.433 0.000 0.585 27 T N 1.522 116.218 114.554 0.238 0.000 2.867 27 T HA 0.146 4.535 4.350 0.064 0.000 0.282 27 T C -2.034 172.801 174.700 0.225 0.000 1.000 27 T CA -2.526 59.657 62.100 0.139 0.000 1.042 27 T CB 0.754 69.677 68.868 0.092 0.000 0.973 27 T HN -0.107 8.294 8.240 0.268 0.000 0.465 28 P HA 0.052 4.689 4.420 0.362 0.000 0.282 28 P C -0.980 176.440 177.300 0.200 0.000 1.274 28 P CA -0.366 62.883 63.100 0.248 0.000 0.770 28 P CB 0.613 32.438 31.700 0.208 0.000 0.867 29 L N 3.180 124.546 121.223 0.237 0.000 2.127 29 L HA -0.107 4.307 4.340 0.122 0.000 0.203 29 L C 0.684 177.644 176.870 0.149 0.000 1.080 29 L CA 1.001 55.942 54.840 0.170 0.000 0.768 29 L CB 0.205 42.365 42.059 0.169 0.000 0.924 29 L HN -0.262 8.174 8.230 0.342 0.000 0.444 30 N N -3.286 115.522 118.700 0.180 0.000 2.702 30 N HA -0.458 4.354 4.740 0.120 0.000 0.255 30 N C 0.250 175.811 175.510 0.085 0.000 0.983 30 N CA 0.476 53.599 53.050 0.123 0.000 0.768 30 N CB -0.747 37.805 38.487 0.108 0.000 0.918 30 N HN -0.293 8.245 8.380 0.262 0.000 0.540 31 S N -0.874 114.876 115.700 0.082 0.000 2.365 31 S HA -0.237 4.265 4.470 0.054 0.000 0.221 31 S C 0.428 175.053 174.600 0.041 0.000 1.037 31 S CA 2.380 60.614 58.200 0.057 0.000 1.060 31 S CB 0.324 63.556 63.200 0.053 0.000 0.974 31 S HN 0.234 8.584 8.310 0.107 0.024 0.427 32 S N -4.352 111.369 115.700 0.035 0.000 6.537 32 S HA 0.041 4.524 4.470 0.023 0.000 0.110 32 S C -0.764 173.845 174.600 0.014 0.000 1.468 32 S CA -0.002 58.211 58.200 0.023 0.000 0.960 32 S CB -0.775 62.436 63.200 0.019 0.000 1.610 32 S HN -0.749 7.583 8.310 0.038 0.000 0.574 33 T N 2.669 117.228 114.554 0.009 0.000 3.160 33 T HA 0.022 4.370 4.350 -0.003 0.000 0.257 33 T C 0.429 175.125 174.700 -0.007 0.000 1.147 33 T CA 0.401 62.501 62.100 -0.001 0.000 1.064 33 T CB 0.047 68.915 68.868 -0.000 0.000 0.949 33 T HN -0.050 8.196 8.240 0.011 0.000 0.526 34 I N 2.459 123.027 120.570 -0.003 0.000 3.184 34 I HA -0.369 3.793 4.170 -0.013 0.000 0.333 34 I C -0.143 175.942 176.117 -0.053 0.000 1.214 34 I CA 1.336 62.625 61.300 -0.019 0.000 1.465 34 I CB 0.406 38.408 38.000 0.003 0.000 1.308 34 I HN -0.267 7.875 8.210 0.010 0.074 0.525 35 I N 8.572 129.104 120.570 -0.064 0.000 2.260 35 I HA -0.092 4.036 4.170 -0.069 0.000 0.237 35 I C -0.246 175.796 176.117 -0.125 0.000 1.075 35 I CA 1.675 62.934 61.300 -0.069 0.000 1.376 35 I CB 0.853 38.837 38.000 -0.026 0.000 1.107 35 I HN 0.039 8.221 8.210 -0.046 0.000 0.420 36 G N -6.366 102.318 108.800 -0.193 0.000 2.428 36 G HA2 0.114 3.622 3.960 -0.754 0.000 0.305 36 G HA3 0.114 4.075 3.960 0.002 0.000 0.305 36 G C -3.073 171.409 174.900 -0.696 0.000 1.260 36 G CA 0.463 45.315 45.100 -0.413 0.000 0.853 36 G HN -0.848 7.362 8.290 -0.133 0.000 0.480 37 Y N -2.982 117.284 120.300 -0.057 0.000 2.442 37 Y HA 0.649 5.123 4.550 -0.325 -0.119 0.344 37 Y C -1.646 173.851 175.900 -0.672 0.000 0.976 37 Y CA -1.652 56.236 58.100 -0.354 0.000 1.040 37 Y CB 3.879 42.047 38.460 -0.487 0.000 1.228 37 Y HN 0.013 8.119 8.280 -0.290 0.000 0.451 38 R N 3.043 123.153 120.500 -0.650 0.000 2.388 38 R HA 0.551 4.242 4.340 -1.318 -0.142 0.314 38 R C -2.046 173.964 176.300 -0.485 0.000 0.959 38 R CA -1.944 53.593 56.100 -0.938 0.000 0.851 38 R CB 2.611 32.302 30.300 -1.014 0.000 1.168 38 R HN 0.821 8.841 8.270 -0.417 0.000 0.472 39 I N 8.553 128.884 120.570 -0.399 0.000 2.440 39 I HA 0.595 4.822 4.170 -0.195 -0.175 0.294 39 I C -0.632 175.325 176.117 -0.266 0.000 0.995 39 I CA -0.509 60.648 61.300 -0.238 0.000 1.306 39 I CB 1.877 39.834 38.000 -0.073 0.000 1.407 39 I HN 0.904 8.725 8.210 -0.467 0.110 0.501 40 T N 9.345 123.782 114.554 -0.195 0.000 2.928 40 T HA 0.358 4.707 4.350 -0.236 -0.141 0.296 40 T C -1.510 173.121 174.700 -0.115 0.000 1.000 40 T CA -0.415 61.581 62.100 -0.172 0.000 0.989 40 T CB 2.372 71.174 68.868 -0.110 0.000 1.005 40 T HN 0.878 8.933 8.240 -0.143 0.100 0.442 41 V N 6.121 125.973 119.914 -0.104 0.000 2.547 41 V HA 0.937 5.249 4.120 0.033 -0.172 0.299 41 V C -1.362 174.764 176.094 0.053 0.000 1.040 41 V CA -2.781 59.533 62.300 0.023 0.000 0.913 41 V CB 1.409 33.289 31.823 0.096 0.000 0.992 41 V HN 0.022 8.117 8.190 -0.159 0.000 0.449 42 V N -1.549 118.401 119.914 0.059 0.000 3.130 42 V HA 0.872 5.110 4.120 -0.018 -0.129 0.310 42 V C -2.086 173.924 176.094 -0.140 0.000 1.158 42 V CA -3.701 58.588 62.300 -0.019 0.000 1.029 42 V CB 3.943 35.752 31.823 -0.024 0.000 1.057 42 V HN 0.534 8.781 8.190 0.096 0.000 0.436 43 A N -0.071 122.591 122.820 -0.265 0.000 2.409 43 A HA 0.167 4.175 4.320 -0.696 -0.105 0.267 43 A C -0.788 176.687 177.584 -0.183 0.000 1.127 43 A CA -1.277 50.523 52.037 -0.394 0.000 0.795 43 A CB 0.324 19.112 19.000 -0.353 0.000 1.061 43 A HN 0.058 8.104 8.150 -0.173 0.000 0.502 44 A N 4.166 126.907 122.820 -0.132 0.000 2.541 44 A HA -0.215 4.081 4.320 -0.040 0.000 0.293 44 A C -0.562 176.984 177.584 -0.064 0.000 1.307 44 A CA 0.596 52.599 52.037 -0.056 0.000 0.978 44 A CB -1.339 17.658 19.000 -0.006 0.000 1.111 44 A HN 0.353 8.283 8.150 -0.170 0.118 0.535 45 G N 2.201 110.966 108.800 -0.059 0.000 2.738 45 G HA2 -0.153 3.788 3.960 -0.032 0.000 0.195 45 G HA3 -0.153 3.779 3.960 -0.047 0.000 0.195 45 G C -1.259 173.612 174.900 -0.049 0.000 1.001 45 G CA -0.045 45.027 45.100 -0.047 0.000 0.759 45 G HN -0.188 8.068 8.290 -0.056 0.000 0.494 46 E N -0.106 120.055 120.200 -0.064 0.000 2.390 46 E HA 0.235 4.562 4.350 -0.038 0.000 0.277 46 E C -0.191 176.377 176.600 -0.054 0.000 0.939 46 E CA -1.335 55.035 56.400 -0.051 0.000 0.769 46 E CB 1.677 31.348 29.700 -0.049 0.000 1.251 46 E HN -0.653 7.656 8.360 -0.086 0.000 0.450 47 G N 3.784 112.562 108.800 -0.036 0.000 2.990 47 G HA2 -0.035 3.907 3.960 -0.030 0.000 0.206 47 G HA3 -0.035 3.913 3.960 -0.020 0.000 0.206 47 G C -0.379 174.504 174.900 -0.028 0.000 1.169 47 G CA 0.057 45.140 45.100 -0.029 0.000 0.819 47 G HN 0.419 8.692 8.290 -0.029 0.000 0.517 48 I N 2.149 122.695 120.570 -0.041 0.000 3.022 48 I HA -0.182 3.978 4.170 -0.018 0.000 0.290 48 I C -1.859 174.239 176.117 -0.031 0.000 1.212 48 I CA -0.836 60.441 61.300 -0.038 0.000 1.377 48 I CB -0.179 37.779 38.000 -0.069 0.000 1.417 48 I HN -0.910 7.113 8.210 -0.055 0.154 0.540 49 P HA 0.298 4.829 4.420 0.013 -0.103 0.282 49 P C -1.102 176.244 177.300 0.076 0.000 1.259 49 P CA -1.264 61.852 63.100 0.028 0.000 0.826 49 P CB 1.573 33.292 31.700 0.032 0.000 1.064 50 I N 1.474 122.113 120.570 0.114 0.000 2.925 50 I HA 0.296 4.606 4.170 0.233 0.000 0.296 50 I C -0.858 175.443 176.117 0.306 0.000 1.413 50 I CA -1.689 59.745 61.300 0.224 0.000 0.932 50 I CB -1.476 36.687 38.000 0.271 0.000 1.873 50 I HN 0.337 8.592 8.210 0.074 0.000 0.619 51 F N 1.226 121.208 119.950 0.054 0.000 1.648 51 F HA -0.434 4.121 4.527 0.047 0.000 0.180 51 F C -2.335 173.495 175.800 0.050 0.000 0.131 51 F CA 0.279 58.311 58.000 0.053 0.000 0.545 51 F CB -0.578 38.458 39.000 0.059 0.000 2.304 51 F HN -0.413 8.051 8.300 0.274 0.000 0.565 52 E N 0.133 120.304 120.200 -0.049 0.000 2.224 52 E HA 0.218 4.475 4.350 -0.385 -0.138 0.265 52 E C -1.811 174.675 176.600 -0.190 0.000 0.878 52 E CA -1.585 54.685 56.400 -0.217 0.000 0.759 52 E CB 2.566 32.237 29.700 -0.047 0.000 1.164 52 E HN -0.122 8.415 8.360 0.295 0.000 0.414 53 D N 2.992 123.150 120.400 -0.404 0.000 2.326 53 D HA 0.316 5.090 4.640 0.223 0.000 0.248 53 D C -2.053 174.182 176.300 -0.108 0.000 1.001 53 D CA -1.615 52.331 54.000 -0.090 0.000 0.961 53 D CB 2.943 43.712 40.800 -0.050 0.000 1.183 53 D HN 0.223 8.205 8.370 -0.463 0.110 0.502 54 F N -1.568 118.320 119.950 -0.103 0.000 2.620 54 F HA 0.666 5.264 4.527 -0.154 -0.164 0.320 54 F C -0.709 174.967 175.800 -0.207 0.000 1.069 54 F CA -1.192 56.725 58.000 -0.138 0.000 0.953 54 F CB 4.245 43.202 39.000 -0.072 0.000 1.322 54 F HN -0.139 8.262 8.300 0.168 0.000 0.479 55 V N -3.528 116.470 119.914 0.141 0.000 3.145 55 V HA 0.253 4.394 4.120 0.034 0.000 0.311 55 V C -0.761 175.427 176.094 0.157 0.000 1.238 55 V CA -3.183 59.172 62.300 0.093 0.000 1.066 55 V CB 1.567 33.468 31.823 0.130 0.000 1.144 55 V HN -0.293 8.051 8.190 0.256 0.000 0.465 56 D N 0.092 120.569 120.400 0.128 0.000 2.081 56 D HA -0.261 4.407 4.640 0.047 0.000 0.194 56 D C 0.233 176.545 176.300 0.021 0.000 0.986 56 D CA 3.024 57.068 54.000 0.073 0.000 0.837 56 D CB 0.452 41.304 40.800 0.087 0.000 0.985 56 D HN 0.435 8.893 8.370 0.146 0.000 0.448 57 S N -7.193 108.513 115.700 0.009 0.000 2.835 57 S HA -0.006 4.402 4.470 -0.251 -0.089 0.085 57 S C -0.573 174.066 174.600 0.065 0.000 0.622 57 S CA 0.675 58.834 58.200 -0.070 0.000 1.515 57 S CB 0.037 63.215 63.200 -0.036 0.000 0.919 57 S HN -0.270 8.103 8.310 0.106 0.000 0.278 58 S N 0.933 116.738 115.700 0.174 0.000 2.749 58 S HA 0.145 4.764 4.470 0.248 0.000 0.246 58 S C -0.377 174.388 174.600 0.275 0.000 1.023 58 S CA -0.148 58.183 58.200 0.218 0.000 1.012 58 S CB 1.247 64.523 63.200 0.127 0.000 0.942 58 S HN -0.136 8.253 8.310 0.131 0.000 0.531 59 V N 2.372 122.524 119.914 0.396 0.000 2.715 59 V HA -0.060 4.161 4.120 0.169 0.000 0.299 59 V C 0.461 176.685 176.094 0.217 0.000 1.054 59 V CA 0.364 62.849 62.300 0.308 0.000 1.077 59 V CB 0.918 32.980 31.823 0.398 0.000 0.972 59 V HN -0.611 7.785 8.190 0.476 0.079 0.484 60 G N 4.493 113.197 108.800 -0.160 0.000 3.228 60 G HA2 0.040 3.360 3.960 -1.068 0.000 0.245 60 G HA3 0.040 3.834 3.960 -0.277 0.000 0.245 60 G C -2.215 172.177 174.900 -0.847 0.000 1.051 60 G CA 0.297 45.038 45.100 -0.599 0.000 0.809 60 G HN 0.375 8.625 8.290 -0.067 0.000 0.531 61 Y N -0.511 119.366 120.300 -0.704 0.000 2.401 61 Y HA 0.610 4.960 4.550 -0.606 -0.164 0.330 61 Y C -2.678 173.048 175.900 -0.290 0.000 1.071 61 Y CA -0.941 56.858 58.100 -0.501 0.000 1.049 61 Y CB 2.758 41.071 38.460 -0.245 0.000 1.239 61 Y HN -0.737 7.338 8.280 -0.341 0.000 0.437 62 Y N 7.106 126.823 120.300 -0.971 0.000 2.655 62 Y HA 0.280 4.742 4.550 -0.146 0.000 0.336 62 Y C -2.846 172.819 175.900 -0.392 0.000 1.154 62 Y CA -0.923 56.939 58.100 -0.396 0.000 1.055 62 Y CB 3.974 42.374 38.460 -0.100 0.000 1.295 62 Y HN 0.245 7.729 8.280 -1.327 0.000 0.465 63 T N 3.602 117.525 114.554 -1.053 0.000 2.982 63 T HA 0.494 4.579 4.350 -0.694 -0.151 0.321 63 T C -1.809 172.405 174.700 -0.810 0.000 1.229 63 T CA -0.725 60.925 62.100 -0.750 0.000 1.044 63 T CB 2.846 71.558 68.868 -0.260 0.000 1.184 63 T HN -0.014 7.633 8.240 -0.989 0.000 0.477 64 V N 4.815 124.421 119.914 -0.514 0.000 2.769 64 V HA 0.362 4.471 4.120 -0.019 0.000 0.312 64 V C -1.273 174.771 176.094 -0.083 0.000 1.058 64 V CA -2.547 59.639 62.300 -0.190 0.000 0.952 64 V CB 2.264 33.988 31.823 -0.166 0.000 1.019 64 V HN 0.946 8.862 8.190 -0.457 0.000 0.445 65 T N 2.101 116.680 114.554 0.042 0.000 2.693 65 T HA 0.244 4.568 4.350 -0.042 0.000 0.278 65 T C 0.839 175.576 174.700 0.060 0.000 0.994 65 T CA -1.754 60.351 62.100 0.008 0.000 1.033 65 T CB 2.172 71.038 68.868 -0.003 0.000 1.342 65 T HN 0.124 8.471 8.240 0.178 0.000 0.538 66 G N 0.573 109.383 108.800 0.017 0.000 2.198 66 G HA2 -0.453 3.516 3.960 0.014 0.000 0.260 66 G HA3 -0.453 3.530 3.960 0.037 0.000 0.260 66 G C -0.976 173.968 174.900 0.073 0.000 1.025 66 G CA 0.597 45.719 45.100 0.037 0.000 0.769 66 G HN 0.280 8.565 8.290 -0.008 0.000 0.507 67 L N -1.540 119.676 121.223 -0.012 0.000 2.456 67 L HA -0.055 4.246 4.340 -0.065 0.000 0.257 67 L C -0.460 176.412 176.870 0.004 0.000 1.162 67 L CA -0.095 54.681 54.840 -0.106 0.000 0.808 67 L CB 0.858 42.724 42.059 -0.321 0.000 1.136 67 L HN -0.427 7.754 8.230 -0.039 0.025 0.466 68 E N 1.319 121.573 120.200 0.090 0.000 2.373 68 E HA 0.402 4.795 4.350 0.071 0.000 0.251 68 E C -2.296 174.388 176.600 0.140 0.000 0.923 68 E CA -3.597 52.883 56.400 0.134 0.000 0.798 68 E CB 2.236 32.047 29.700 0.185 0.000 1.303 68 E HN -0.100 8.350 8.360 0.150 0.000 0.412 69 P HA 0.031 4.470 4.420 0.032 0.000 0.271 69 P C -0.282 177.067 177.300 0.080 0.000 1.216 69 P CA 0.508 63.637 63.100 0.049 0.000 0.776 69 P CB 0.649 32.356 31.700 0.013 0.000 0.881 70 G N 0.861 109.716 108.800 0.093 0.000 2.195 70 G HA2 -0.329 3.808 3.960 0.066 0.000 0.224 70 G HA3 -0.329 3.668 3.960 0.060 0.000 0.224 70 G C -0.873 174.086 174.900 0.099 0.000 0.990 70 G CA -0.219 44.928 45.100 0.080 0.000 0.639 70 G HN 0.379 8.617 8.290 0.087 0.104 0.514 71 I N 0.772 121.439 120.570 0.161 0.000 2.713 71 I HA 0.053 4.259 4.170 0.061 0.000 0.300 71 I C -1.937 174.315 176.117 0.224 0.000 1.009 71 I CA -1.252 60.123 61.300 0.126 0.000 1.305 71 I CB 1.397 39.410 38.000 0.021 0.000 1.430 71 I HN -1.055 7.230 8.210 0.235 0.066 0.546 72 D N 2.316 122.778 120.400 0.102 0.000 2.232 72 D HA 0.125 5.004 4.640 0.214 -0.111 0.242 72 D C -1.377 174.980 176.300 0.096 0.000 1.093 72 D CA -1.126 52.958 54.000 0.139 0.000 0.845 72 D CB 1.436 42.272 40.800 0.061 0.000 1.124 72 D HN 0.302 8.670 8.370 -0.004 0.000 0.467 73 Y N 4.857 125.168 120.300 0.018 0.000 2.376 73 Y HA 0.324 5.015 4.550 0.007 -0.137 0.340 73 Y C -0.887 175.030 175.900 0.029 0.000 0.965 73 Y CA -1.159 56.947 58.100 0.011 0.000 1.078 73 Y CB 3.784 42.236 38.460 -0.013 0.000 1.193 73 Y HN 0.725 9.105 8.280 0.365 0.119 0.452 74 D N 2.829 123.312 120.400 0.138 0.000 2.325 74 D HA 0.199 5.034 4.640 0.137 -0.112 0.251 74 D C -1.047 175.332 176.300 0.132 0.000 1.196 74 D CA 0.396 54.468 54.000 0.118 0.000 0.866 74 D CB 0.910 41.744 40.800 0.057 0.000 1.101 74 D HN 0.227 8.646 8.370 0.081 0.000 0.476 75 I N 6.942 127.609 120.570 0.162 0.000 2.337 75 I HA 0.176 4.484 4.170 0.030 -0.120 0.285 75 I C -0.916 175.299 176.117 0.162 0.000 1.041 75 I CA -0.549 60.806 61.300 0.092 0.000 1.199 75 I CB 0.466 38.373 38.000 -0.155 0.000 1.370 75 I HN 0.785 9.138 8.210 0.238 0.000 0.470 76 S N 8.632 124.366 115.700 0.057 0.000 2.585 76 S HA 0.276 4.928 4.470 0.050 -0.152 0.277 76 S C -1.335 173.250 174.600 -0.025 0.000 1.241 76 S CA -0.341 57.872 58.200 0.022 0.000 1.041 76 S CB 1.277 64.467 63.200 -0.018 0.000 0.987 76 S HN 0.848 9.165 8.310 0.012 0.000 0.512 77 V N 4.544 124.426 119.914 -0.054 0.000 2.568 77 V HA 0.308 4.484 4.120 -0.177 -0.162 0.276 77 V C -1.692 174.294 176.094 -0.180 0.000 1.002 77 V CA -0.623 61.591 62.300 -0.143 0.000 0.879 77 V CB 0.724 32.474 31.823 -0.122 0.000 1.040 77 V HN 0.315 8.481 8.190 -0.039 0.000 0.457 78 I N 7.973 128.431 120.570 -0.187 0.000 2.336 78 I HA 0.238 4.334 4.170 -0.123 0.000 0.292 78 I C -0.943 175.089 176.117 -0.142 0.000 0.991 78 I CA -1.266 59.946 61.300 -0.147 0.000 1.227 78 I CB 2.676 40.604 38.000 -0.121 0.000 1.366 78 I HN 0.860 8.936 8.210 -0.222 0.000 0.466 79 T N 9.371 123.876 114.554 -0.081 0.000 2.771 79 T HA 0.206 4.633 4.350 0.129 0.000 0.291 79 T C -1.043 173.659 174.700 0.004 0.000 0.954 79 T CA 0.504 62.618 62.100 0.023 0.000 1.045 79 T CB 0.116 68.989 68.868 0.009 0.000 0.917 79 T HN 0.534 8.722 8.240 -0.087 0.000 0.484 80 L N 4.545 125.770 121.223 0.004 0.000 2.349 80 L HA 0.949 5.446 4.340 0.004 -0.154 0.278 80 L C -1.708 175.164 176.870 0.004 0.000 0.996 80 L CA -1.152 53.690 54.840 0.004 0.000 0.825 80 L CB 1.269 43.342 42.059 0.023 0.000 1.243 80 L HN -0.186 8.040 8.230 -0.007 0.000 0.412 81 I N -0.678 119.898 120.570 0.010 0.000 3.786 81 I HA 0.369 4.541 4.170 0.003 0.000 0.267 81 I C -0.974 175.146 176.117 0.005 0.000 1.209 81 I CA -3.286 58.020 61.300 0.010 0.000 1.157 81 I CB 2.710 40.724 38.000 0.023 0.000 1.399 81 I HN 0.800 8.909 8.210 0.011 0.107 0.502 82 N N 0.733 119.437 118.700 0.005 0.000 2.211 82 N HA -0.341 4.399 4.740 0.000 0.000 0.283 82 N C 0.906 176.418 175.510 0.004 0.000 1.393 82 N CA 1.422 54.474 53.050 0.004 0.000 0.954 82 N CB -0.564 37.927 38.487 0.006 0.000 1.349 82 N HN 0.368 8.754 8.380 0.009 0.000 0.491 83 G N 3.263 112.064 108.800 0.003 0.000 2.361 83 G HA2 -0.387 3.575 3.960 0.003 0.000 0.294 83 G HA3 -0.387 3.575 3.960 0.002 0.000 0.294 83 G C -1.076 173.826 174.900 0.004 0.000 1.004 83 G CA 0.632 45.733 45.100 0.003 0.000 0.870 83 G HN 0.002 8.293 8.290 0.001 0.000 0.510 84 G N -1.976 106.827 108.800 0.005 0.000 2.746 84 G HA2 0.261 4.223 3.960 0.002 0.000 0.297 84 G HA3 0.261 4.224 3.960 0.004 0.000 0.297 84 G C -2.936 171.966 174.900 0.003 0.000 1.426 84 G CA -0.285 44.818 45.100 0.004 0.000 0.989 84 G HN -0.778 7.501 8.290 0.006 0.014 0.520 85 E N 2.443 122.642 120.200 -0.002 0.000 2.191 85 E HA 0.669 5.159 4.350 -0.008 -0.144 0.274 85 E C -0.740 175.854 176.600 -0.011 0.000 0.948 85 E CA -1.317 55.078 56.400 -0.008 0.000 0.802 85 E CB 2.825 32.518 29.700 -0.013 0.000 1.137 85 E HN 0.200 8.558 8.360 -0.002 0.000 0.397 86 S N 4.475 120.165 115.700 -0.017 0.000 2.671 86 S HA -0.029 4.432 4.470 -0.016 0.000 0.272 86 S C -0.087 174.495 174.600 -0.030 0.000 1.174 86 S CA 0.053 58.240 58.200 -0.022 0.000 1.004 86 S CB 1.289 64.473 63.200 -0.027 0.000 1.077 86 S HN 0.347 8.645 8.310 -0.019 0.000 0.553 87 A N 0.759 123.559 122.820 -0.033 0.000 2.466 87 A HA 0.136 4.439 4.320 -0.029 0.000 0.238 87 A C -1.899 175.658 177.584 -0.045 0.000 1.074 87 A CA -1.282 50.734 52.037 -0.035 0.000 0.774 87 A CB -0.786 18.194 19.000 -0.033 0.000 1.015 87 A HN 0.209 8.339 8.150 -0.032 0.000 0.498 88 P HA -0.049 4.338 4.420 -0.055 0.000 0.268 88 P C -1.358 175.915 177.300 -0.045 0.000 1.282 88 P CA -0.274 62.799 63.100 -0.044 0.000 0.880 88 P CB -0.325 31.355 31.700 -0.032 0.000 0.971 89 T N 9.559 124.076 114.554 -0.061 0.000 2.855 89 T HA 0.087 4.401 4.350 -0.060 0.000 0.290 89 T C -1.337 173.345 174.700 -0.029 0.000 0.941 89 T CA 0.490 62.551 62.100 -0.064 0.000 1.030 89 T CB -0.068 68.741 68.868 -0.099 0.000 0.935 89 T HN -0.053 8.141 8.240 -0.078 0.000 0.564 90 T N 8.198 122.745 114.554 -0.011 0.000 2.812 90 T HA 0.504 5.127 4.350 0.095 -0.216 0.282 90 T C -0.952 173.768 174.700 0.032 0.000 0.990 90 T CA -0.251 61.874 62.100 0.041 0.000 0.960 90 T CB 2.097 70.982 68.868 0.028 0.000 0.948 90 T HN -0.031 8.193 8.240 -0.027 0.000 0.438 91 L N 6.515 127.801 121.223 0.105 0.000 2.346 91 L HA 0.510 4.838 4.340 -0.020 0.000 0.274 91 L C -1.064 175.938 176.870 0.221 0.000 1.007 91 L CA -1.400 53.468 54.840 0.046 0.000 0.818 91 L CB 3.816 45.674 42.059 -0.335 0.000 1.284 91 L HN 0.561 8.952 8.230 0.267 0.000 0.424 92 T N 3.652 118.291 114.554 0.142 0.000 2.753 92 T HA 0.535 5.194 4.350 0.181 -0.201 0.297 92 T C -0.502 174.306 174.700 0.180 0.000 0.981 92 T CA -0.586 61.607 62.100 0.155 0.000 0.956 92 T CB 0.096 69.017 68.868 0.089 0.000 0.936 92 T HN 0.084 8.367 8.240 0.071 0.000 0.463 93 Q N 7.183 127.120 119.800 0.228 0.000 2.325 93 Q HA 0.298 4.732 4.340 0.158 0.000 0.262 93 Q C -1.543 174.550 176.000 0.155 0.000 0.968 93 Q CA -1.872 54.041 55.803 0.182 0.000 0.877 93 Q CB 2.065 30.922 28.738 0.199 0.000 1.253 93 Q HN 0.473 8.886 8.270 0.238 0.000 0.448 94 Q N 6.847 126.719 119.800 0.121 0.000 2.304 94 Q HA 0.038 4.653 4.340 0.175 -0.170 0.260 94 Q C -0.206 175.836 176.000 0.069 0.000 0.965 94 Q CA 0.505 56.377 55.803 0.116 0.000 0.898 94 Q CB 0.917 29.706 28.738 0.086 0.000 1.196 94 Q HN 0.509 8.839 8.270 0.100 0.000 0.402 95 T N 0.000 114.581 114.554 0.045 0.000 3.816 95 T HA 0.000 4.338 4.350 -0.020 0.000 0.228 95 T CA 0.000 62.086 62.100 -0.024 0.000 1.349 95 T CB 0.000 68.778 68.868 -0.150 0.000 0.612 95 T HN 0.000 8.299 8.240 0.098 0.000 0.658