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_B 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 -1.479 118.924 120.400 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 0.013 4.361 4.350 -0.004 0.000 0.261 4 E C -1.177 175.423 176.600 0.001 0.000 1.051 4 E CA -0.436 55.963 56.400 -0.001 0.000 0.902 4 E CB 0.731 30.430 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 -0.714 120.504 121.223 -0.007 0.000 2.567 5 L HA 0.153 4.499 4.340 0.011 0.000 0.238 5 L C 0.460 177.332 176.870 0.003 0.000 1.168 5 L CA -0.428 54.409 54.840 -0.005 0.000 0.817 5 L CB 1.014 43.050 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 -1.288 119.228 120.500 0.026 0.000 2.585 6 R HA 0.163 4.521 4.340 0.030 0.000 0.278 6 R C -1.306 175.048 176.300 0.090 0.000 1.663 6 R CA -1.044 55.088 56.100 0.054 0.000 1.592 6 R CB -0.022 30.324 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 0.920 119.510 118.600 -0.018 0.000 2.665 7 c HA -0.146 4.256 4.570 -0.378 -0.059 0.416 7 c C 1.127 175.315 174.090 0.164 0.000 1.305 7 c CA 0.709 57.002 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 8.653 8.230 -0.039 0.000 0.629 8 Q N 1.815 121.795 119.800 0.301 0.000 2.226 8 Q HA -0.241 4.191 4.340 0.154 0.000 0.204 8 Q C -0.227 175.829 176.000 0.093 0.000 0.975 8 Q CA 2.234 58.146 55.803 0.182 0.000 0.866 8 Q CB 0.344 29.176 28.738 0.157 0.000 0.915 8 Q HN 0.225 8.965 8.270 0.412 -0.223 0.440 9 c N -3.235 115.410 118.600 0.075 0.000 2.397 9 c HA 0.250 4.848 4.570 0.048 0.000 0.325 9 c C -0.420 173.691 174.090 0.035 0.000 1.201 9 c CA -0.378 55.981 56.329 0.050 0.000 1.377 9 c CB -0.058 42.481 42.510 0.048 0.000 2.038 9 c HN -0.044 8.465 8.230 0.077 -0.233 0.457 10 I N 2.995 123.584 120.570 0.033 0.000 2.726 10 I HA -0.083 4.096 4.170 0.015 0.000 0.243 10 I C -0.090 176.045 176.117 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 0.195 8.427 8.210 0.037 0.000 0.453 11 K N 1.672 122.094 120.400 0.038 0.000 2.276 11 K HA 0.081 4.426 4.320 0.041 0.000 0.283 11 K C -0.468 176.177 176.600 0.074 0.000 1.044 11 K CA -0.326 55.989 56.287 0.047 0.000 0.944 11 K CB 0.598 33.123 32.500 0.042 0.000 1.012 11 K HN -0.133 8.139 8.250 0.037 0.000 0.472 12 T N 0.254 114.861 114.554 0.089 0.000 2.892 12 T HA 0.294 4.869 4.350 0.143 -0.139 0.280 12 T C -0.666 174.166 174.700 0.220 0.000 1.004 12 T CA -1.657 60.529 62.100 0.143 0.000 0.950 12 T CB 1.720 70.661 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 1.911 122.298 120.300 0.146 0.000 2.320 13 Y HA 0.006 4.628 4.550 0.120 0.000 0.324 13 Y C -0.286 175.784 175.900 0.282 0.000 1.190 13 Y CA 0.253 58.471 58.100 0.196 0.000 1.215 13 Y CB 1.950 40.572 38.460 0.270 0.000 1.221 13 Y HN -0.419 8.088 8.280 0.378 0.000 0.486 14 S N 1.380 116.967 115.700 -0.188 0.000 2.835 14 S HA 0.053 4.660 4.470 0.229 0.000 0.248 14 S C -1.170 173.305 174.600 -0.210 0.000 1.070 14 S CA -0.276 57.903 58.200 -0.034 0.000 1.090 14 S CB 0.731 63.889 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 0.388 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 -2.343 53.799 56.287 -0.242 0.000 1.021 15 K CB 1.880 34.240 32.500 -0.232 0.000 1.233 15 K HN -0.310 7.933 8.250 -0.012 0.000 0.497 16 P HA -0.022 3.313 4.420 -1.808 0.000 0.264 16 P C -1.886 175.332 177.300 -0.137 0.000 1.193 16 P CA 0.399 62.873 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 -0.205 119.703 119.950 -0.069 0.000 2.953 17 F HA 0.549 5.130 4.527 0.090 0.000 0.360 17 F C -1.522 174.405 175.800 0.212 0.000 1.249 17 F CA -1.617 56.450 58.000 0.111 0.000 1.063 17 F CB 1.713 40.798 39.000 0.143 0.000 1.500 17 F HN 0.072 8.108 8.300 -0.440 0.000 0.517 18 H N 1.005 120.291 119.070 0.360 0.000 2.524 18 H HA 0.406 4.963 4.556 0.001 0.000 0.353 18 H C -1.446 174.038 175.328 0.260 0.000 1.136 18 H CA -2.323 53.831 56.048 0.176 0.000 1.193 18 H CB 2.721 32.605 29.762 0.203 0.000 1.558 18 H HN 0.057 8.879 8.280 0.905 0.000 0.515 19 P HA -0.261 4.317 4.420 0.263 0.000 0.226 19 P C 0.669 178.127 177.300 0.262 0.000 1.146 19 P CA 1.201 64.425 63.100 0.207 0.000 0.773 19 P CB 0.173 31.952 31.700 0.132 0.000 0.772 20 K N -0.971 119.635 120.400 0.344 0.000 2.304 20 K HA -0.330 3.896 4.320 -0.157 0.000 0.204 20 K C 0.322 176.541 176.600 -0.635 0.000 1.044 20 K CA 2.719 58.815 56.287 -0.319 0.000 0.932 20 K CB -0.250 31.727 32.500 -0.871 0.000 0.735 20 K HN 0.114 8.923 8.250 1.069 0.082 0.468 21 F N -5.814 114.268 119.950 0.220 0.000 2.855 21 F HA 0.244 4.818 4.527 0.080 0.000 0.317 21 F C -1.221 174.623 175.800 0.074 0.000 1.169 21 F CA -1.563 56.504 58.000 0.112 0.000 1.299 21 F CB -0.003 39.037 39.000 0.067 0.000 0.962 21 F HN -0.691 7.674 8.300 0.212 0.063 0.506 22 I N 0.290 120.963 120.570 0.171 0.000 2.447 22 I HA 0.256 4.425 4.170 -0.001 0.000 0.287 22 I C -1.144 174.981 176.117 0.012 0.000 1.023 22 I CA -1.732 59.582 61.300 0.023 0.000 1.083 22 I CB 0.675 38.628 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 4.442 124.831 120.400 -0.018 0.000 2.399 23 K HA 0.232 4.672 4.320 0.200 0.000 0.196 23 K C -0.288 176.353 176.600 0.069 0.000 1.103 23 K CA -0.235 56.103 56.287 0.086 0.000 0.986 23 K CB 2.314 34.855 32.500 0.068 0.000 0.952 23 K HN 0.058 8.277 8.250 -0.051 0.000 0.541 24 E N -0.593 119.550 120.200 -0.095 0.000 2.290 24 E HA 0.141 4.538 4.350 0.077 0.000 0.274 24 E C -2.740 173.731 176.600 -0.214 0.000 0.889 24 E CA -0.638 55.725 56.400 -0.061 0.000 0.760 24 E CB 2.765 32.462 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 -0.878 175.981 176.870 -0.019 0.000 1.013 25 L CA -0.429 54.321 54.840 -0.151 0.000 0.816 25 L CB 2.573 44.572 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 3.400 123.887 120.500 -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 -1.136 54.966 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 0.693 8.938 8.270 -0.041 0.000 0.457 27 V N 1.094 121.020 119.914 0.021 0.000 2.668 27 V HA 0.204 4.336 4.120 0.019 0.000 0.304 27 V C -1.070 175.041 176.094 0.028 0.000 1.071 27 V CA -0.251 62.063 62.300 0.022 0.000 0.894 27 V CB 2.595 34.432 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 8.598 129.189 120.570 0.036 0.000 2.410 28 I HA 0.276 4.472 4.170 0.044 0.000 0.286 28 I C -1.512 174.640 176.117 0.060 0.000 1.009 28 I CA -0.963 60.370 61.300 0.054 0.000 1.111 28 I CB 2.970 41.017 38.000 0.079 0.000 1.262 28 I HN 0.284 8.515 8.210 0.034 0.000 0.443 29 E N 7.614 127.844 120.200 0.051 0.000 2.392 29 E HA 0.072 4.437 4.350 0.025 0.000 0.256 29 E C -0.238 176.395 176.600 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 0.046 0.000 0.442 30 S N 1.297 117.010 115.700 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 59.126 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 0.066 8.381 8.310 0.009 0.000 0.500 31 G N 2.664 111.507 108.800 0.072 0.000 3.086 31 G HA2 0.283 4.314 3.960 0.118 0.000 0.282 31 G HA3 0.283 4.461 3.960 0.362 0.000 0.282 31 G C -1.986 173.007 174.900 0.154 0.000 1.343 31 G CA -0.992 44.222 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 0.025 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 1.503 64.671 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 -7.036 112.035 119.070 0.002 0.000 3.241 33 H HA 0.212 4.770 4.556 0.002 0.000 0.260 33 H C -1.574 173.756 175.328 0.002 0.000 1.084 33 H CA -1.598 54.452 56.048 0.002 0.000 1.203 33 H CB 0.352 30.116 29.762 0.002 0.000 1.524 33 H HN -0.111 8.357 8.280 0.514 0.120 0.521 34 c N 0.549 118.742 118.600 -0.678 0.000 2.608 34 c HA 0.192 4.542 4.570 -0.367 0.000 0.325 34 c C -1.713 172.244 174.090 -0.222 0.000 1.147 34 c CA -0.308 55.700 56.329 -0.534 0.000 1.359 34 c CB 2.021 44.063 42.510 -0.780 0.000 1.912 34 c HN -0.519 7.350 8.230 -0.363 0.143 0.466 35 A N 6.281 129.019 122.820 -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 -2.093 116.564 118.700 -0.073 0.000 3.664 36 N HA 0.274 4.993 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 -0.565 52.456 53.050 -0.048 0.000 0.649 36 N CB 2.180 40.639 38.487 -0.047 0.000 3.017 36 N HN -0.373 7.843 8.380 -0.109 0.099 0.574 37 T N 1.163 115.699 114.554 -0.029 0.000 2.886 37 T HA 0.356 4.829 4.350 -0.004 -0.126 0.292 37 T C -1.493 173.201 174.700 -0.011 0.000 1.012 37 T CA -0.785 61.307 62.100 -0.014 0.000 0.982 37 T CB 1.648 70.509 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 6.371 126.575 120.200 0.006 0.000 2.216 38 E HA 0.458 4.810 4.350 0.003 0.000 0.260 38 E C -1.504 175.106 176.600 0.017 0.000 0.880 38 E CA -1.552 54.856 56.400 0.013 0.000 0.765 38 E CB 2.372 32.090 29.700 0.029 0.000 1.174 38 E HN 0.222 8.594 8.360 0.019 0.000 0.417 39 I N 6.227 126.800 120.570 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 -0.212 61.091 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 0.074 8.283 8.210 -0.002 0.000 0.498 40 I N 7.324 127.900 120.570 0.010 0.000 2.713 40 I HA 0.297 4.581 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 -0.544 60.757 61.300 0.002 0.000 1.305 40 I CB 1.930 39.934 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 1.213 121.104 119.914 -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 59.641 62.300 -0.074 0.000 1.043 41 V CB 4.415 36.197 31.823 -0.068 0.000 1.068 41 V HN 0.121 8.291 8.190 -0.034 0.000 0.439 42 K N 3.877 124.215 120.400 -0.102 0.000 2.483 42 K HA 0.514 4.971 4.320 -0.074 -0.182 0.256 42 K C -1.174 175.377 176.600 -0.082 0.000 0.961 42 K CA -2.529 53.710 56.287 -0.080 0.000 0.873 42 K CB 1.815 34.283 32.500 -0.053 0.000 1.107 42 K HN 0.642 8.810 8.250 -0.137 0.000 0.432 43 L N 5.043 126.216 121.223 -0.083 0.000 2.426 43 L HA 0.228 4.719 4.340 -0.029 -0.168 0.271 43 L C 2.050 178.917 176.870 -0.006 0.000 1.169 43 L CA -0.811 53.998 54.840 -0.052 0.000 0.836 43 L CB 0.194 42.192 42.059 -0.103 0.000 1.112 43 L HN 0.776 8.852 8.230 -0.098 0.095 0.465 44 S N 4.605 120.331 115.700 0.043 0.000 2.402 44 S HA -0.359 4.134 4.470 0.038 0.000 0.233 44 S C 0.292 174.914 174.600 0.037 0.000 1.030 44 S CA 2.941 61.173 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 -2.049 118.369 120.400 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 -0.061 53.944 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 -0.894 107.901 108.800 -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 -0.086 45.007 45.100 -0.012 0.000 0.716 46 G HN 0.140 8.197 8.290 -0.004 0.230 0.508 47 R N -0.771 119.704 120.500 -0.041 0.000 2.778 47 R HA 0.295 4.611 4.340 -0.041 0.000 0.277 47 R C -1.736 174.524 176.300 -0.066 0.000 0.977 47 R CA -1.877 54.190 56.100 -0.055 0.000 0.950 47 R CB 2.904 33.160 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 2.556 122.722 120.200 -0.057 0.000 2.145 48 E HA 0.669 5.176 4.350 -0.068 -0.197 0.262 48 E C -1.699 174.865 176.600 -0.060 0.000 0.883 48 E CA -1.365 55.001 56.400 -0.056 0.000 0.748 48 E CB 0.657 30.337 29.700 -0.032 0.000 1.140 48 E HN 0.198 8.530 8.360 -0.046 0.000 0.417 49 L N 3.410 124.578 121.223 -0.092 0.000 2.421 49 L HA 0.273 4.589 4.340 -0.041 0.000 0.267 49 L C -1.373 175.480 176.870 -0.028 0.000 1.036 49 L CA -1.086 53.703 54.840 -0.084 0.000 0.829 49 L CB 3.829 45.746 42.059 -0.235 0.000 1.437 49 L HN 0.013 8.175 8.230 -0.113 0.000 0.488 50 c N -0.907 117.708 118.600 0.025 0.000 2.381 50 c HA 0.383 4.972 4.570 0.032 0.000 0.328 50 c C -0.882 173.272 174.090 0.106 0.000 1.190 50 c CA -0.890 55.471 56.329 0.054 0.000 1.369 50 c CB 0.306 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 0.086 0.000 2.400 51 L HA 0.368 4.833 4.340 0.208 0.000 0.264 51 L C -1.594 175.292 176.870 0.027 0.000 1.061 51 L CA -1.027 53.876 54.840 0.106 0.000 0.799 51 L CB 1.515 43.620 42.059 0.077 0.000 1.240 51 L HN 0.372 8.634 8.230 0.053 0.000 0.461 52 D N -1.473 118.909 120.400 -0.029 0.000 2.492 52 D HA 0.452 5.071 4.640 -0.035 0.000 0.248 52 D C -0.963 175.244 176.300 -0.154 0.000 1.101 52 D CA -3.540 50.423 54.000 -0.061 0.000 0.840 52 D CB 2.594 43.382 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 4.161 4.420 -0.189 0.000 0.231 53 P C -0.353 176.860 177.300 -0.146 0.000 1.158 53 P CA 0.812 63.825 63.100 -0.143 0.000 0.763 53 P CB 0.297 31.945 31.700 -0.087 0.000 0.805 54 K N -2.699 117.630 120.400 -0.119 0.000 2.442 54 K HA -0.228 4.049 4.320 -0.071 0.000 0.198 54 K C 0.229 176.757 176.600 -0.120 0.000 1.042 54 K CA 1.055 57.288 56.287 -0.089 0.000 0.958 54 K CB 0.217 32.688 32.500 -0.048 0.000 0.766 54 K HN -0.207 8.218 8.250 -0.102 -0.237 0.474 55 E N -0.991 119.065 120.200 -0.240 0.000 2.175 55 E HA 0.094 4.358 4.350 -0.144 0.000 0.278 55 E C -0.644 175.705 176.600 -0.420 0.000 0.969 55 E CA -0.792 55.400 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 -0.501 7.625 8.360 -0.289 0.061 0.395 56 N N 5.132 123.713 118.700 -0.197 0.000 2.120 56 N HA -0.298 4.371 4.740 -0.118 0.000 0.188 56 N C 1.474 176.921 175.510 -0.105 0.000 1.024 56 N CA 3.601 56.586 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 -5.249 116.044 121.300 -0.012 0.000 2.392 57 W HA -0.176 4.457 4.660 -0.044 0.000 0.279 57 W C 0.992 177.474 176.519 -0.062 0.000 1.225 57 W CA 1.559 58.882 57.345 -0.036 0.000 1.233 57 W CB -1.043 28.403 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 1.998 121.390 119.914 -0.871 0.000 2.427 58 V HA -0.470 3.285 4.120 -0.608 0.000 0.248 58 V C 2.153 178.070 176.094 -0.296 0.000 1.051 58 V CA 3.664 65.511 62.300 -0.755 0.000 1.048 58 V CB -0.338 30.920 31.823 -0.942 0.000 0.666 58 V HN -0.616 6.654 8.190 -1.298 0.141 0.456 59 Q N -1.875 117.780 119.800 -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 58.832 55.803 -0.123 0.000 0.888 59 Q CB -0.300 28.377 28.738 -0.102 0.000 0.951 59 Q HN -0.468 7.518 8.270 -0.303 0.102 0.469 60 R N -1.266 119.203 120.500 -0.053 0.000 2.055 60 R HA -0.134 4.192 4.340 -0.024 0.000 0.221 60 R C 1.919 178.192 176.300 -0.046 0.000 1.154 60 R CA 3.085 59.170 56.100 -0.024 0.000 0.975 60 R CB -0.082 30.227 30.300 0.015 0.000 0.869 60 R HN -0.793 7.264 8.270 -0.062 0.175 0.437 61 V N -1.591 118.286 119.914 -0.061 0.000 2.568 61 V HA -0.351 3.653 4.120 -0.194 0.000 0.253 61 V C 1.804 177.849 176.094 -0.082 0.000 1.072 61 V CA 3.680 65.887 62.300 -0.155 0.000 1.084 61 V CB -0.694 30.939 31.823 -0.317 0.000 0.676 61 V HN -0.018 8.168 8.190 -0.005 0.000 0.469 62 V N 0.490 120.377 119.914 -0.045 0.000 2.346 62 V HA -0.407 3.758 4.120 0.076 0.000 0.244 62 V C 1.574 177.714 176.094 0.078 0.000 1.037 62 V CA 4.167 66.487 62.300 0.034 0.000 1.029 62 V CB -0.495 31.327 31.823 -0.001 0.000 0.663 62 V HN -0.483 7.641 8.190 -0.070 0.023 0.454 63 E N 0.125 120.337 120.200 0.020 0.000 2.118 63 E HA -0.483 3.881 4.350 0.023 0.000 0.195 63 E C 2.053 178.661 176.600 0.014 0.000 0.992 63 E CA 3.538 59.947 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 -1.176 119.228 120.400 0.006 0.000 2.026 64 K HA -0.310 3.996 4.320 -0.023 0.000 0.208 64 K C 2.096 178.716 176.600 0.033 0.000 1.048 64 K CA 3.205 59.488 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 1.208 121.131 119.950 -0.045 0.000 2.120 65 F HA -0.405 4.118 4.527 -0.006 0.000 0.300 65 F C 1.367 177.162 175.800 -0.008 0.000 1.095 65 F CA 3.379 61.371 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 7.610 8.300 0.195 0.076 0.480 66 L N -1.395 119.766 121.223 -0.104 0.000 2.017 66 L HA -0.539 3.594 4.340 -0.344 0.000 0.208 66 L C 2.124 178.874 176.870 -0.199 0.000 1.073 66 L CA 3.568 58.289 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 -2.015 118.314 120.400 -0.119 0.000 2.152 67 K HA -0.317 3.954 4.320 -0.082 0.000 0.206 67 K C 3.058 179.585 176.600 -0.122 0.000 1.048 67 K CA 3.210 59.441 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 -0.232 7.905 8.250 -0.076 0.068 0.447 68 R N -0.774 119.625 120.500 -0.167 0.000 2.080 68 R HA -0.140 4.140 4.340 -0.101 0.000 0.222 68 R C 2.070 178.229 176.300 -0.235 0.000 1.107 68 R CA 2.288 58.291 56.100 -0.161 0.000 0.980 68 R CB -0.237 29.991 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 -1.182 121.381 122.820 -0.428 0.000 2.015 69 A HA -0.120 4.012 4.320 -0.313 0.000 0.219 69 A C 1.572 179.024 177.584 -0.220 0.000 1.163 69 A CA 2.473 54.267 52.037 -0.405 0.000 0.646 69 A CB -0.670 17.919 19.000 -0.686 0.000 0.806 69 A HN 0.208 7.899 8.150 -0.582 0.109 0.448 70 E N -1.862 118.226 120.200 -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 1.268 57.602 56.400 -0.111 0.000 0.813 70 E CB 0.435 30.080 29.700 -0.093 0.000 0.768 70 E HN -0.120 8.078 8.360 -0.219 0.030 0.457 71 N N -1.315 117.334 118.700 -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 -0.067 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 8.233 8.310 -0.090 0.022 0.000