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 2il8_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKELRcQcIK TYSKPFHPKF IKELRVIESG PHcANTEIIV KLSDGRELcL DATA SEQUENCE DPKENWVQRV VEKFLKRAEN S 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 2 A HA 0.000 4.323 4.320 0.005 0.000 0.000 2 A C 0.000 177.587 177.584 0.005 0.000 0.000 2 A CA 0.000 52.040 52.037 0.006 0.000 0.000 2 A CB 0.000 19.003 19.000 0.005 0.000 0.000 3 K N -1.481 118.921 120.400 0.004 0.000 2.552 3 K HA 0.112 4.434 4.320 0.003 0.000 0.196 3 K C -1.018 175.583 176.600 0.002 0.000 1.785 3 K CA 0.323 56.612 56.287 0.003 0.000 1.076 3 K CB 1.403 33.904 32.500 0.002 0.000 1.559 3 K HN 0.158 8.411 8.250 0.005 0.000 0.591 4 E N 0.304 120.505 120.200 0.002 0.000 2.254 4 E HA 0.014 4.361 4.350 -0.004 0.000 0.261 4 E C -1.177 175.424 176.600 0.001 0.000 1.051 4 E CA -0.437 55.962 56.400 -0.001 0.000 0.902 4 E CB 0.732 30.431 29.700 -0.002 0.000 1.168 4 E HN -0.444 7.918 8.360 0.003 0.000 0.423 5 L N -0.712 120.506 121.223 -0.007 0.000 2.567 5 L HA 0.152 4.499 4.340 0.011 0.000 0.238 5 L C 0.461 177.332 176.870 0.003 0.000 1.168 5 L CA -0.426 54.411 54.840 -0.005 0.000 0.817 5 L CB 1.011 43.048 42.059 -0.037 0.000 1.409 5 L HN 0.041 8.262 8.230 -0.015 0.000 0.502 6 R N -1.290 119.225 120.500 0.026 0.000 2.585 6 R HA 0.163 4.521 4.340 0.030 0.000 0.278 6 R C -1.307 175.047 176.300 0.090 0.000 1.663 6 R CA -1.044 55.089 56.100 0.054 0.000 1.592 6 R CB -0.019 30.327 30.300 0.077 0.000 1.200 6 R HN 0.144 8.367 8.270 0.044 0.074 0.611 7 c N 0.925 119.515 118.600 -0.018 0.000 2.665 7 c HA -0.146 4.256 4.570 -0.378 -0.059 0.416 7 c C 1.127 175.316 174.090 0.163 0.000 1.305 7 c CA 0.708 57.001 56.329 -0.060 0.000 1.903 7 c CB -0.112 42.338 42.510 -0.099 0.000 2.704 7 c HN 0.446 8.652 8.230 -0.039 0.000 0.629 8 Q N 1.803 121.783 119.800 0.301 0.000 2.226 8 Q HA -0.240 4.192 4.340 0.153 0.000 0.204 8 Q C -0.236 175.820 176.000 0.093 0.000 0.975 8 Q CA 2.216 58.128 55.803 0.182 0.000 0.866 8 Q CB 0.341 29.174 28.738 0.157 0.000 0.915 8 Q HN 0.225 8.966 8.270 0.412 -0.223 0.440 9 c N -3.227 115.417 118.600 0.075 0.000 2.397 9 c HA 0.250 4.849 4.570 0.048 0.000 0.325 9 c C -0.425 173.686 174.090 0.035 0.000 1.201 9 c CA -0.379 55.979 56.329 0.050 0.000 1.377 9 c CB -0.050 42.489 42.510 0.048 0.000 2.038 9 c HN -0.046 8.462 8.230 0.077 -0.232 0.457 10 I N 2.989 123.579 120.570 0.033 0.000 2.726 10 I HA -0.083 4.096 4.170 0.015 0.000 0.243 10 I C -0.089 176.046 176.117 0.030 0.000 1.082 10 I CA 0.900 62.214 61.300 0.024 0.000 1.447 10 I CB 0.516 38.528 38.000 0.021 0.000 1.250 10 I HN 0.194 8.426 8.210 0.037 0.000 0.453 11 K N 1.673 122.095 120.400 0.038 0.000 2.276 11 K HA 0.081 4.426 4.320 0.041 0.000 0.283 11 K C -0.467 176.177 176.600 0.074 0.000 1.044 11 K CA -0.326 55.989 56.287 0.047 0.000 0.944 11 K CB 0.597 33.122 32.500 0.042 0.000 1.012 11 K HN -0.132 8.140 8.250 0.037 0.000 0.472 12 T N 0.255 114.862 114.554 0.089 0.000 2.892 12 T HA 0.294 4.870 4.350 0.143 -0.140 0.280 12 T C -0.669 174.162 174.700 0.220 0.000 1.004 12 T CA -1.659 60.527 62.100 0.143 0.000 0.950 12 T CB 1.722 70.663 68.868 0.122 0.000 1.309 12 T HN -0.012 8.271 8.240 0.072 0.000 0.592 13 Y N 1.910 122.298 120.300 0.146 0.000 2.320 13 Y HA 0.006 4.628 4.550 0.120 0.000 0.324 13 Y C -0.288 175.781 175.900 0.282 0.000 1.190 13 Y CA 0.250 58.467 58.100 0.196 0.000 1.215 13 Y CB 1.952 40.575 38.460 0.270 0.000 1.221 13 Y HN -0.420 8.087 8.280 0.379 0.000 0.486 14 S N 1.386 116.973 115.700 -0.188 0.000 2.835 14 S HA 0.053 4.661 4.470 0.229 0.000 0.248 14 S C -1.171 173.303 174.600 -0.210 0.000 1.070 14 S CA -0.277 57.902 58.200 -0.034 0.000 1.090 14 S CB 0.728 63.886 63.200 -0.070 0.000 0.978 14 S HN 0.094 7.938 8.310 -0.776 0.000 0.510 15 K N 1.197 121.444 120.400 -0.254 0.000 2.740 15 K HA 0.387 4.541 4.320 -0.278 0.000 0.246 15 K C -2.984 173.497 176.600 -0.199 0.000 1.021 15 K CA -2.340 53.802 56.287 -0.242 0.000 1.021 15 K CB 1.879 34.240 32.500 -0.231 0.000 1.233 15 K HN -0.309 7.934 8.250 -0.012 0.000 0.497 16 P HA -0.022 3.312 4.420 -1.809 0.000 0.264 16 P C -1.886 175.332 177.300 -0.137 0.000 1.193 16 P CA 0.400 62.874 63.100 -1.044 0.000 0.763 16 P CB 0.320 31.370 31.700 -1.083 0.000 0.810 17 F N -0.205 119.704 119.950 -0.070 0.000 2.953 17 F HA 0.549 5.130 4.527 0.090 0.000 0.360 17 F C -1.522 174.406 175.800 0.212 0.000 1.249 17 F CA -1.615 56.451 58.000 0.111 0.000 1.063 17 F CB 1.712 40.797 39.000 0.142 0.000 1.500 17 F HN 0.072 8.108 8.300 -0.441 0.000 0.517 18 H N 1.001 120.287 119.070 0.360 0.000 2.524 18 H HA 0.406 4.963 4.556 0.001 0.000 0.353 18 H C -1.448 174.035 175.328 0.260 0.000 1.136 18 H CA -2.324 53.830 56.048 0.176 0.000 1.193 18 H CB 2.722 32.605 29.762 0.203 0.000 1.558 18 H HN 0.056 8.879 8.280 0.904 0.000 0.515 19 P HA -0.260 4.318 4.420 0.264 0.000 0.226 19 P C 0.666 178.123 177.300 0.262 0.000 1.146 19 P CA 1.196 64.421 63.100 0.207 0.000 0.773 19 P CB 0.172 31.951 31.700 0.132 0.000 0.772 20 K N -0.962 119.644 120.400 0.343 0.000 2.304 20 K HA -0.330 3.896 4.320 -0.156 0.000 0.204 20 K C 0.325 176.545 176.600 -0.634 0.000 1.044 20 K CA 2.722 58.818 56.287 -0.320 0.000 0.932 20 K CB -0.249 31.728 32.500 -0.871 0.000 0.735 20 K HN 0.114 8.924 8.250 1.070 0.082 0.468 21 F N -5.819 114.263 119.950 0.220 0.000 2.855 21 F HA 0.243 4.818 4.527 0.080 0.000 0.317 21 F C -1.220 174.625 175.800 0.074 0.000 1.169 21 F CA -1.562 56.506 58.000 0.112 0.000 1.299 21 F CB -0.005 39.035 39.000 0.067 0.000 0.962 21 F HN -0.692 7.672 8.300 0.213 0.063 0.506 22 I N 0.289 120.961 120.570 0.171 0.000 2.447 22 I HA 0.255 4.425 4.170 -0.001 0.000 0.287 22 I C -1.143 174.982 176.117 0.012 0.000 1.023 22 I CA -1.732 59.582 61.300 0.023 0.000 1.083 22 I CB 0.676 38.629 38.000 -0.078 0.000 1.245 22 I HN 0.208 8.364 8.210 0.149 0.144 0.434 23 K N 4.443 124.833 120.400 -0.018 0.000 2.399 23 K HA 0.231 4.671 4.320 0.200 0.000 0.196 23 K C -0.288 176.354 176.600 0.069 0.000 1.103 23 K CA -0.236 56.103 56.287 0.086 0.000 0.986 23 K CB 2.312 34.852 32.500 0.068 0.000 0.952 23 K HN 0.057 8.276 8.250 -0.051 0.000 0.541 24 E N -0.594 119.548 120.200 -0.096 0.000 2.290 24 E HA 0.141 4.537 4.350 0.077 0.000 0.274 24 E C -2.741 173.730 176.600 -0.214 0.000 0.889 24 E CA -0.638 55.725 56.400 -0.062 0.000 0.760 24 E CB 2.766 32.463 29.700 -0.004 0.000 1.206 24 E HN -0.589 7.681 8.360 -0.150 0.000 0.419 25 L N 3.997 125.125 121.223 -0.158 0.000 2.334 25 L HA 0.213 4.424 4.340 -0.215 0.000 0.273 25 L C -0.879 175.980 176.870 -0.019 0.000 1.013 25 L CA -0.428 54.321 54.840 -0.151 0.000 0.816 25 L CB 2.572 44.571 42.059 -0.100 0.000 1.278 25 L HN 0.327 8.572 8.230 0.026 0.000 0.431 26 R N 3.412 123.899 120.500 -0.021 0.000 2.673 26 R HA 0.314 4.665 4.340 0.018 0.000 0.281 26 R C -2.227 174.080 176.300 0.012 0.000 0.991 26 R CA -1.138 54.965 56.100 0.004 0.000 0.896 26 R CB 3.622 33.920 30.300 -0.003 0.000 1.201 26 R HN 0.694 8.939 8.270 -0.041 0.000 0.457 27 V N 1.093 121.019 119.914 0.021 0.000 2.668 27 V HA 0.204 4.335 4.120 0.019 0.000 0.304 27 V C -1.070 175.040 176.094 0.028 0.000 1.071 27 V CA -0.250 62.064 62.300 0.022 0.000 0.894 27 V CB 2.593 34.430 31.823 0.024 0.000 1.008 27 V HN 0.221 8.425 8.190 0.023 0.000 0.425 28 I N 8.600 129.192 120.570 0.036 0.000 2.410 28 I HA 0.276 4.472 4.170 0.044 0.000 0.286 28 I C -1.512 174.641 176.117 0.060 0.000 1.009 28 I CA -0.964 60.368 61.300 0.054 0.000 1.111 28 I CB 2.973 41.020 38.000 0.079 0.000 1.262 28 I HN 0.285 8.515 8.210 0.034 0.000 0.443 29 E N 7.612 127.843 120.200 0.051 0.000 2.392 29 E HA 0.072 4.437 4.350 0.025 0.000 0.256 29 E C -0.237 176.396 176.600 0.055 0.000 1.145 29 E CA -1.036 55.387 56.400 0.039 0.000 0.929 29 E CB 1.439 31.156 29.700 0.028 0.000 0.998 29 E HN 0.304 8.691 8.360 0.045 0.000 0.442 30 S N 1.298 117.011 115.700 0.022 0.000 2.599 30 S HA -0.399 4.122 4.470 -0.043 -0.077 0.303 30 S C -0.231 174.400 174.600 0.052 0.000 1.267 30 S CA 0.925 59.125 58.200 0.001 0.000 1.055 30 S CB 0.404 63.595 63.200 -0.015 0.000 0.790 30 S HN 0.065 8.381 8.310 0.009 0.000 0.500 31 G N 2.658 111.501 108.800 0.072 0.000 3.086 31 G HA2 0.284 4.314 3.960 0.118 0.000 0.282 31 G HA3 0.284 4.461 3.960 0.362 0.000 0.282 31 G C -1.985 173.008 174.900 0.154 0.000 1.343 31 G CA -0.992 44.221 45.100 0.190 0.000 0.895 31 G HN 0.180 8.323 8.290 -0.058 0.112 0.557 32 P HA 0.024 4.484 4.420 0.066 0.000 0.242 32 P C -0.936 176.453 177.300 0.148 0.000 1.197 32 P CA 1.505 64.672 63.100 0.113 0.000 0.765 32 P CB -0.050 31.698 31.700 0.080 0.000 0.936 33 H N -7.037 112.034 119.070 0.002 0.000 3.241 33 H HA 0.212 4.770 4.556 0.002 0.000 0.260 33 H C -1.573 173.756 175.328 0.002 0.000 1.084 33 H CA -1.601 54.448 56.048 0.002 0.000 1.203 33 H CB 0.351 30.114 29.762 0.002 0.000 1.524 33 H HN -0.112 8.357 8.280 0.515 0.121 0.521 34 c N 0.543 118.737 118.600 -0.677 0.000 2.608 34 c HA 0.192 4.542 4.570 -0.367 0.000 0.325 34 c C -1.714 172.243 174.090 -0.222 0.000 1.147 34 c CA -0.309 55.700 56.329 -0.534 0.000 1.359 34 c CB 2.022 44.064 42.510 -0.779 0.000 1.912 34 c HN -0.517 7.352 8.230 -0.362 0.143 0.466 35 A N 6.277 129.015 122.820 -0.137 0.000 2.577 35 A HA 0.249 4.535 4.320 -0.058 0.000 0.280 35 A C -1.470 176.079 177.584 -0.059 0.000 1.331 35 A CA 0.196 52.190 52.037 -0.072 0.000 0.935 35 A CB -0.304 18.666 19.000 -0.050 0.000 1.082 35 A HN 0.880 8.948 8.150 -0.137 0.000 0.525 36 N N -2.095 116.562 118.700 -0.072 0.000 3.664 36 N HA 0.274 4.992 4.740 -0.035 0.000 0.334 36 N C -2.584 172.903 175.510 -0.038 0.000 1.536 36 N CA -0.566 52.456 53.050 -0.048 0.000 0.649 36 N CB 2.179 40.638 38.487 -0.047 0.000 3.017 36 N HN -0.373 7.843 8.380 -0.108 0.099 0.574 37 T N 1.165 115.702 114.554 -0.029 0.000 2.886 37 T HA 0.355 4.829 4.350 -0.004 -0.126 0.292 37 T C -1.492 173.202 174.700 -0.011 0.000 1.012 37 T CA -0.785 61.307 62.100 -0.014 0.000 0.982 37 T CB 1.647 70.507 68.868 -0.012 0.000 1.018 37 T HN -0.011 8.210 8.240 -0.031 0.000 0.451 38 E N 6.372 126.576 120.200 0.006 0.000 2.244 38 E HA 0.458 4.810 4.350 0.003 0.000 0.260 38 E C -1.504 175.107 176.600 0.017 0.000 0.884 38 E CA -1.552 54.855 56.400 0.013 0.000 0.777 38 E CB 2.374 32.091 29.700 0.029 0.000 1.197 38 E HN 0.223 8.595 8.360 0.019 0.000 0.416 39 I N 6.225 126.798 120.570 0.006 0.000 2.294 39 I HA 0.125 4.380 4.170 0.008 -0.080 0.295 39 I C -1.144 174.979 176.117 0.010 0.000 1.098 39 I CA -0.211 61.092 61.300 0.004 0.000 1.277 39 I CB -0.359 37.634 38.000 -0.011 0.000 1.434 39 I HN 0.075 8.283 8.210 -0.002 0.000 0.498 40 I N 7.325 127.901 120.570 0.010 0.000 2.713 40 I HA 0.298 4.582 4.170 0.007 -0.110 0.300 40 I C -1.310 174.795 176.117 -0.020 0.000 1.009 40 I CA -0.546 60.755 61.300 0.002 0.000 1.305 40 I CB 1.933 39.936 38.000 0.006 0.000 1.430 40 I HN -0.064 8.154 8.210 0.013 0.000 0.546 41 V N 1.215 121.106 119.914 -0.037 0.000 3.188 41 V HA 0.335 4.403 4.120 -0.087 0.000 0.305 41 V C -2.644 173.399 176.094 -0.084 0.000 1.232 41 V CA -2.614 59.642 62.300 -0.074 0.000 1.043 41 V CB 4.416 36.197 31.823 -0.069 0.000 1.068 41 V HN 0.120 8.290 8.190 -0.034 0.000 0.439 42 K N 3.888 124.226 120.400 -0.102 0.000 2.483 42 K HA 0.514 4.971 4.320 -0.074 -0.182 0.256 42 K C -1.173 175.378 176.600 -0.082 0.000 0.961 42 K CA -2.530 53.709 56.287 -0.080 0.000 0.873 42 K CB 1.808 34.276 32.500 -0.053 0.000 1.107 42 K HN 0.643 8.810 8.250 -0.137 0.000 0.432 43 L N 5.046 126.219 121.223 -0.083 0.000 2.426 43 L HA 0.229 4.719 4.340 -0.029 -0.168 0.271 43 L C 2.051 178.917 176.870 -0.006 0.000 1.169 43 L CA -0.813 53.996 54.840 -0.052 0.000 0.836 43 L CB 0.193 42.190 42.059 -0.103 0.000 1.112 43 L HN 0.776 8.853 8.230 -0.098 0.095 0.465 44 S N 4.614 120.340 115.700 0.043 0.000 2.402 44 S HA -0.359 4.134 4.470 0.038 0.000 0.233 44 S C 0.291 174.913 174.600 0.037 0.000 1.030 44 S CA 2.940 61.172 58.200 0.052 0.000 1.003 44 S CB 0.162 63.416 63.200 0.090 0.000 0.813 44 S HN 0.021 8.378 8.310 0.079 0.000 0.477 45 D N -2.050 118.368 120.400 0.031 0.000 2.389 45 D HA -0.139 4.514 4.640 0.021 0.000 0.221 45 D C 0.925 177.222 176.300 -0.005 0.000 0.974 45 D CA -0.060 53.945 54.000 0.009 0.000 0.923 45 D CB -0.614 40.176 40.800 -0.017 0.000 0.892 45 D HN -0.460 7.910 8.370 0.040 0.023 0.518 46 G N -0.896 107.899 108.800 -0.008 0.000 2.142 46 G HA2 -0.491 3.464 3.960 -0.009 0.000 0.225 46 G HA3 -0.491 3.465 3.960 -0.008 0.000 0.225 46 G C -1.131 173.754 174.900 -0.025 0.000 1.015 46 G CA -0.088 45.005 45.100 -0.012 0.000 0.716 46 G HN 0.139 8.196 8.290 -0.004 0.231 0.508 47 R N -0.769 119.707 120.500 -0.041 0.000 2.778 47 R HA 0.295 4.610 4.340 -0.041 0.000 0.277 47 R C -1.735 174.526 176.300 -0.066 0.000 0.977 47 R CA -1.877 54.191 56.100 -0.055 0.000 0.950 47 R CB 2.902 33.157 30.300 -0.075 0.000 1.165 47 R HN -0.457 7.937 8.270 -0.044 -0.150 0.474 48 E N 2.568 122.734 120.200 -0.057 0.000 2.145 48 E HA 0.668 5.174 4.350 -0.068 -0.197 0.262 48 E C -1.698 174.866 176.600 -0.060 0.000 0.883 48 E CA -1.364 55.002 56.400 -0.056 0.000 0.748 48 E CB 0.652 30.332 29.700 -0.033 0.000 1.140 48 E HN 0.198 8.531 8.360 -0.046 0.000 0.417 49 L N 3.412 124.579 121.223 -0.092 0.000 2.421 49 L HA 0.273 4.589 4.340 -0.041 0.000 0.267 49 L C -1.371 175.482 176.870 -0.028 0.000 1.036 49 L CA -1.087 53.703 54.840 -0.084 0.000 0.829 49 L CB 3.825 45.743 42.059 -0.235 0.000 1.437 49 L HN 0.012 8.174 8.230 -0.113 0.000 0.488 50 c N -0.909 117.706 118.600 0.025 0.000 2.381 50 c HA 0.383 4.971 4.570 0.032 0.000 0.328 50 c C -0.882 173.271 174.090 0.106 0.000 1.190 50 c CA -0.889 55.472 56.329 0.054 0.000 1.369 50 c CB 0.307 42.852 42.510 0.059 0.000 2.029 50 c HN 0.291 8.553 8.230 0.054 0.000 0.448 51 L N 2.280 123.555 121.223 0.087 0.000 2.400 51 L HA 0.368 4.833 4.340 0.208 0.000 0.264 51 L C -1.596 175.290 176.870 0.027 0.000 1.061 51 L CA -1.029 53.874 54.840 0.106 0.000 0.799 51 L CB 1.518 43.623 42.059 0.077 0.000 1.240 51 L HN 0.374 8.636 8.230 0.053 0.000 0.461 52 D N -1.473 118.910 120.400 -0.029 0.000 2.492 52 D HA 0.451 5.071 4.640 -0.035 0.000 0.248 52 D C -0.964 175.244 176.300 -0.154 0.000 1.101 52 D CA -3.539 50.425 54.000 -0.061 0.000 0.840 52 D CB 2.597 43.384 40.800 -0.021 0.000 1.209 52 D HN 0.311 8.649 8.370 -0.053 0.000 0.524 53 P HA -0.145 4.162 4.420 -0.189 0.000 0.231 53 P C -0.355 176.858 177.300 -0.146 0.000 1.158 53 P CA 0.810 63.824 63.100 -0.143 0.000 0.763 53 P CB 0.296 31.944 31.700 -0.087 0.000 0.805 54 K N -2.700 117.629 120.400 -0.119 0.000 2.442 54 K HA -0.228 4.050 4.320 -0.071 0.000 0.198 54 K C 0.228 176.756 176.600 -0.120 0.000 1.042 54 K CA 1.051 57.284 56.287 -0.089 0.000 0.958 54 K CB 0.216 32.687 32.500 -0.048 0.000 0.766 54 K HN -0.209 8.216 8.250 -0.102 -0.237 0.474 55 E N -0.987 119.069 120.200 -0.240 0.000 2.175 55 E HA 0.094 4.358 4.350 -0.144 0.000 0.278 55 E C -0.644 175.704 176.600 -0.420 0.000 0.969 55 E CA -0.792 55.401 56.400 -0.346 0.000 0.796 55 E CB 1.016 30.328 29.700 -0.647 0.000 1.104 55 E HN -0.502 7.623 8.360 -0.289 0.061 0.395 56 N N 5.130 123.712 118.700 -0.198 0.000 2.120 56 N HA -0.298 4.371 4.740 -0.118 0.000 0.188 56 N C 1.475 176.921 175.510 -0.106 0.000 1.024 56 N CA 3.600 56.585 53.050 -0.108 0.000 0.852 56 N CB 0.026 38.518 38.487 0.008 0.000 1.003 56 N HN 0.619 8.952 8.380 -0.077 0.000 0.424 57 W N -5.243 116.050 121.300 -0.012 0.000 2.392 57 W HA -0.177 4.457 4.660 -0.044 0.000 0.279 57 W C 0.993 177.474 176.519 -0.062 0.000 1.225 57 W CA 1.559 58.883 57.345 -0.036 0.000 1.233 57 W CB -1.044 28.402 29.460 -0.023 0.000 1.122 57 W HN 0.038 8.257 8.180 0.065 0.000 0.561 58 V N 1.995 121.387 119.914 -0.870 0.000 2.427 58 V HA -0.470 3.285 4.120 -0.608 0.000 0.248 58 V C 2.155 178.071 176.094 -0.296 0.000 1.051 58 V CA 3.667 65.514 62.300 -0.755 0.000 1.048 58 V CB -0.338 30.919 31.823 -0.942 0.000 0.666 58 V HN -0.617 6.654 8.190 -1.298 0.141 0.456 59 Q N -1.880 117.775 119.800 -0.241 0.000 2.364 59 Q HA -0.328 3.945 4.340 -0.110 0.000 0.207 59 Q C 1.837 177.796 176.000 -0.069 0.000 0.970 59 Q CA 3.103 58.833 55.803 -0.123 0.000 0.888 59 Q CB -0.301 28.376 28.738 -0.102 0.000 0.951 59 Q HN -0.467 7.519 8.270 -0.304 0.102 0.469 60 R N -1.261 119.207 120.500 -0.053 0.000 2.055 60 R HA -0.134 4.191 4.340 -0.024 0.000 0.221 60 R C 1.919 178.191 176.300 -0.046 0.000 1.154 60 R CA 3.087 59.172 56.100 -0.024 0.000 0.975 60 R CB -0.083 30.226 30.300 0.015 0.000 0.869 60 R HN -0.793 7.265 8.270 -0.062 0.175 0.437 61 V N -1.601 118.276 119.914 -0.061 0.000 2.568 61 V HA -0.350 3.653 4.120 -0.194 0.000 0.253 61 V C 1.803 177.848 176.094 -0.082 0.000 1.072 61 V CA 3.678 65.885 62.300 -0.155 0.000 1.084 61 V CB -0.693 30.940 31.823 -0.317 0.000 0.676 61 V HN -0.021 8.166 8.190 -0.005 0.000 0.469 62 V N 0.491 120.378 119.914 -0.045 0.000 2.346 62 V HA -0.406 3.759 4.120 0.076 0.000 0.244 62 V C 1.573 177.714 176.094 0.078 0.000 1.037 62 V CA 4.160 66.480 62.300 0.034 0.000 1.029 62 V CB -0.495 31.328 31.823 -0.001 0.000 0.663 62 V HN -0.483 7.642 8.190 -0.070 0.023 0.454 63 E N 0.132 120.344 120.200 0.020 0.000 2.118 63 E HA -0.483 3.881 4.350 0.023 0.000 0.195 63 E C 2.053 178.662 176.600 0.014 0.000 0.992 63 E CA 3.539 59.948 56.400 0.014 0.000 0.804 63 E CB -0.399 29.295 29.700 -0.009 0.000 0.741 63 E HN -0.590 7.764 8.360 -0.011 0.000 0.458 64 K N -1.178 119.226 120.400 0.006 0.000 2.026 64 K HA -0.310 3.997 4.320 -0.023 0.000 0.208 64 K C 2.097 178.716 176.600 0.033 0.000 1.048 64 K CA 3.205 59.486 56.287 -0.008 0.000 0.929 64 K CB -0.134 32.328 32.500 -0.064 0.000 0.713 64 K HN -0.210 8.021 8.250 -0.008 0.014 0.439 65 F N 1.212 121.135 119.950 -0.045 0.000 2.120 65 F HA -0.405 4.118 4.527 -0.006 0.000 0.300 65 F C 1.366 177.161 175.800 -0.008 0.000 1.095 65 F CA 3.378 61.370 58.000 -0.013 0.000 1.249 65 F CB -0.192 38.811 39.000 0.005 0.000 0.995 65 F HN -0.731 7.611 8.300 0.195 0.076 0.480 66 L N -1.392 119.769 121.223 -0.104 0.000 2.017 66 L HA -0.540 3.594 4.340 -0.344 0.000 0.208 66 L C 2.123 178.874 176.870 -0.199 0.000 1.073 66 L CA 3.569 58.290 54.840 -0.198 0.000 0.745 66 L CB -0.305 41.733 42.059 -0.035 0.000 0.894 66 L HN -0.237 8.054 8.230 0.104 0.002 0.432 67 K N -2.014 118.315 120.400 -0.119 0.000 2.152 67 K HA -0.317 3.954 4.320 -0.082 0.000 0.206 67 K C 3.059 179.586 176.600 -0.122 0.000 1.048 67 K CA 3.211 59.442 56.287 -0.094 0.000 0.933 67 K CB -0.555 31.912 32.500 -0.055 0.000 0.721 67 K HN -0.230 7.907 8.250 -0.076 0.068 0.447 68 R N -0.774 119.626 120.500 -0.167 0.000 2.080 68 R HA -0.140 4.139 4.340 -0.101 0.000 0.222 68 R C 2.072 178.231 176.300 -0.235 0.000 1.107 68 R CA 2.289 58.292 56.100 -0.161 0.000 0.980 68 R CB -0.238 29.990 30.300 -0.121 0.000 0.879 68 R HN -0.010 8.029 8.270 -0.183 0.121 0.439 69 A N -1.178 121.385 122.820 -0.428 0.000 2.015 69 A HA -0.120 4.011 4.320 -0.313 0.000 0.219 69 A C 1.574 179.026 177.584 -0.220 0.000 1.163 69 A CA 2.476 54.270 52.037 -0.405 0.000 0.646 69 A CB -0.670 17.918 19.000 -0.686 0.000 0.806 69 A HN 0.208 7.900 8.150 -0.582 0.109 0.448 70 E N -1.869 118.218 120.200 -0.187 0.000 2.086 70 E HA -0.237 4.054 4.350 -0.098 0.000 0.190 70 E C 1.646 178.196 176.600 -0.083 0.000 0.975 70 E CA 1.265 57.599 56.400 -0.111 0.000 0.813 70 E CB 0.436 30.080 29.700 -0.093 0.000 0.768 70 E HN -0.120 8.079 8.360 -0.219 0.030 0.457 71 N N -1.313 117.336 118.700 -0.085 0.000 2.309 71 N HA -0.161 4.550 4.740 -0.048 0.000 0.182 71 N C 0.802 176.280 175.510 -0.053 0.000 1.018 71 N CA 1.347 54.361 53.050 -0.059 0.000 0.876 71 N CB 0.628 39.083 38.487 -0.053 0.000 0.972 71 N HN -0.542 7.775 8.380 -0.105 0.000 0.434 72 S N 0.000 115.660 115.700 -0.066 0.000 0.000 72 S HA 0.000 4.446 4.470 -0.040 0.000 0.000 72 S CA 0.000 58.169 58.200 -0.051 0.000 0.000 72 S CB 0.000 63.164 63.200 -0.060 0.000 0.000 72 S HN 0.000 8.234 8.310 -0.090 0.022 0.000