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 1m58_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQNWETFQKK HLTDTRDVKc DAEMKKALFD cKQKNTFIYA RPGRVQALcK DATA SEQUENCE NIIVSKNVLS TDEFYLSDcN RIKLPcHYKL KKSSNTIcIT cENKLPVHFV DATA SEQUENCE AVEEcP 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 4.649 4.480 0.281 0.000 0.227 1 M C 0.000 176.434 176.300 0.223 0.000 1.140 1 M CA 0.000 55.461 55.300 0.268 0.000 0.988 1 M CB 0.000 32.704 32.600 0.174 0.000 1.302 2 Q N -1.629 118.248 119.800 0.129 0.000 2.519 2 Q HA 0.103 4.444 4.340 0.002 0.000 0.248 2 Q C -0.852 175.147 176.000 -0.002 0.000 0.804 2 Q CA 0.552 56.377 55.803 0.037 0.000 0.979 2 Q CB 2.176 30.940 28.738 0.044 0.000 1.282 2 Q HN 0.049 8.405 8.270 0.142 0.000 0.558 3 N N -1.447 117.297 118.700 0.074 0.000 2.457 3 N HA 0.074 4.857 4.740 0.072 0.000 0.290 3 N C -0.936 174.730 175.510 0.261 0.000 1.232 3 N CA -0.718 52.399 53.050 0.112 0.000 0.852 3 N CB 2.117 40.657 38.487 0.089 0.000 1.313 3 N HN -0.745 7.694 8.380 0.099 0.000 0.522 4 W N 1.556 122.894 121.300 0.063 0.000 2.392 4 W HA -0.185 4.765 4.660 0.248 -0.141 0.279 4 W C 0.929 177.533 176.519 0.141 0.000 1.225 4 W CA 2.434 59.864 57.345 0.143 0.000 1.233 4 W CB 0.644 30.156 29.460 0.086 0.000 1.122 4 W HN 0.588 8.980 8.180 0.352 0.000 0.561 5 E N -1.589 118.589 120.200 -0.036 0.000 2.015 5 E HA -0.228 3.847 4.350 -0.459 0.000 0.191 5 E C 1.556 178.070 176.600 -0.142 0.000 0.991 5 E CA 4.043 60.309 56.400 -0.224 0.000 0.802 5 E CB -1.092 28.547 29.700 -0.102 0.000 0.759 5 E HN 0.159 8.549 8.360 0.102 0.031 0.447 6 T N 2.321 116.879 114.554 0.007 0.000 2.746 6 T HA -0.339 4.008 4.350 -0.005 0.000 0.267 6 T C 1.776 176.560 174.700 0.140 0.000 1.039 6 T CA 3.824 65.955 62.100 0.053 0.000 1.142 6 T CB -0.422 68.503 68.868 0.095 0.000 0.866 6 T HN -0.302 7.965 8.240 0.044 0.000 0.444 7 F N 0.920 120.917 119.950 0.078 0.000 2.333 7 F HA -0.260 4.421 4.527 0.256 0.000 0.300 7 F C 1.314 177.170 175.800 0.094 0.000 1.083 7 F CA 1.876 59.999 58.000 0.205 0.000 1.395 7 F CB -0.132 39.094 39.000 0.377 0.000 1.056 7 F HN 0.045 8.557 8.300 0.364 0.006 0.529 8 Q N -0.508 119.089 119.800 -0.338 0.000 2.020 8 Q HA -0.377 3.500 4.340 -0.772 0.000 0.198 8 Q C 2.034 177.866 176.000 -0.280 0.000 0.974 8 Q CA 3.427 58.837 55.803 -0.656 0.000 0.829 8 Q CB 0.046 28.203 28.738 -0.968 0.000 0.894 8 Q HN -0.491 7.456 8.270 -0.256 0.170 0.433 9 K N -1.948 118.350 120.400 -0.169 0.000 2.097 9 K HA -0.262 4.056 4.320 -0.004 0.000 0.206 9 K C 1.913 178.575 176.600 0.102 0.000 1.049 9 K CA 2.823 59.093 56.287 -0.028 0.000 0.933 9 K CB -0.196 32.267 32.500 -0.061 0.000 0.717 9 K HN -0.511 7.623 8.250 -0.193 0.000 0.442 10 K N -5.789 114.600 120.400 -0.018 0.000 2.262 10 K HA -0.051 4.377 4.320 0.181 0.000 0.200 10 K C 0.960 177.084 176.600 -0.793 0.000 1.049 10 K CA 1.704 57.938 56.287 -0.088 0.000 0.979 10 K CB 0.443 32.986 32.500 0.071 0.000 0.773 10 K HN -0.698 7.533 8.250 -0.032 0.000 0.474 11 H N -3.503 115.199 119.070 -0.613 0.000 2.755 11 H HA 0.340 4.469 4.556 -0.980 -0.161 0.273 11 H C -0.695 174.391 175.328 -0.404 0.000 1.055 11 H CA 0.447 56.014 56.048 -0.800 0.000 1.191 11 H CB 1.518 30.598 29.762 -1.136 0.000 1.536 11 H HN -0.599 7.483 8.280 -0.329 0.000 0.529 12 L N -1.816 119.412 121.223 0.009 0.000 2.350 12 L HA 0.268 4.900 4.340 0.165 -0.194 0.260 12 L C -1.699 175.361 176.870 0.316 0.000 1.015 12 L CA -0.394 54.539 54.840 0.156 0.000 0.821 12 L CB 4.486 46.531 42.059 -0.022 0.000 1.370 12 L HN -0.287 7.949 8.230 0.011 0.000 0.416 13 T N -0.705 113.943 114.554 0.157 0.000 2.841 13 T HA 0.366 4.685 4.350 -0.052 0.000 0.296 13 T C -1.392 173.296 174.700 -0.020 0.000 1.166 13 T CA -0.948 61.155 62.100 0.005 0.000 1.007 13 T CB 3.279 72.096 68.868 -0.085 0.000 1.253 13 T HN 0.095 8.412 8.240 0.129 0.000 0.511 14 D N -1.115 119.264 120.400 -0.034 0.000 2.379 14 D HA 0.079 4.650 4.640 -0.116 0.000 0.218 14 D C 0.119 176.482 176.300 0.105 0.000 1.006 14 D CA 1.330 55.309 54.000 -0.035 0.000 0.893 14 D CB 0.841 41.617 40.800 -0.040 0.000 1.019 14 D HN 0.150 8.485 8.370 -0.059 0.000 0.503 15 T N -4.918 109.703 114.554 0.110 0.000 2.799 15 T HA 0.339 4.807 4.350 0.197 0.000 0.286 15 T C 0.616 175.407 174.700 0.152 0.000 0.973 15 T CA -1.338 60.845 62.100 0.138 0.000 1.035 15 T CB 1.724 70.600 68.868 0.013 0.000 0.932 15 T HN -0.547 7.707 8.240 0.023 0.000 0.469 16 R N 2.993 123.487 120.500 -0.010 0.000 2.115 16 R HA -0.236 3.932 4.340 -0.286 0.000 0.230 16 R C 0.337 176.522 176.300 -0.191 0.000 1.111 16 R CA 2.012 57.877 56.100 -0.390 0.000 0.976 16 R CB -0.431 29.302 30.300 -0.945 0.000 0.870 16 R HN 0.537 8.812 8.270 0.008 0.000 0.445 17 D N -1.070 119.251 120.400 -0.132 0.000 3.168 17 D HA 0.038 4.623 4.640 -0.092 0.000 0.255 17 D C -0.891 175.367 176.300 -0.069 0.000 1.314 17 D CA -1.138 52.807 54.000 -0.092 0.000 0.900 17 D CB -0.754 39.996 40.800 -0.083 0.000 1.072 17 D HN -0.075 8.203 8.370 -0.116 0.021 0.487 18 V N -0.501 119.366 119.914 -0.079 0.000 3.367 18 V HA -0.241 3.813 4.120 -0.110 0.000 0.304 18 V C -0.291 175.757 176.094 -0.076 0.000 1.131 18 V CA 0.915 63.148 62.300 -0.112 0.000 1.233 18 V CB 0.958 32.654 31.823 -0.211 0.000 1.021 18 V HN -0.912 7.152 8.190 -0.075 0.081 0.497 19 K N 5.304 125.660 120.400 -0.073 0.000 2.347 19 K HA 0.187 4.498 4.320 -0.015 0.000 0.262 19 K C 0.017 176.617 176.600 -0.001 0.000 1.052 19 K CA -1.286 54.984 56.287 -0.027 0.000 0.946 19 K CB -0.757 31.730 32.500 -0.021 0.000 1.220 19 K HN 0.089 8.279 8.250 -0.099 0.000 0.450 20 c N 4.678 123.298 118.600 0.034 0.000 2.388 20 c HA -0.333 4.286 4.570 0.082 0.000 0.277 20 c C 1.566 175.740 174.090 0.139 0.000 1.210 20 c CA 3.614 60.002 56.329 0.099 0.000 1.743 20 c CB -0.532 42.067 42.510 0.148 0.000 2.047 20 c HN 0.732 8.979 8.230 0.029 0.000 0.458 21 D N 0.458 120.917 120.400 0.097 0.000 2.117 21 D HA -0.260 4.397 4.640 0.028 0.000 0.197 21 D C 1.904 178.224 176.300 0.034 0.000 0.987 21 D CA 3.983 58.004 54.000 0.034 0.000 0.829 21 D CB -0.636 40.150 40.800 -0.023 0.000 0.961 21 D HN 0.319 8.737 8.370 0.080 0.000 0.460 22 A N -2.015 120.822 122.820 0.028 0.000 1.970 22 A HA -0.049 4.279 4.320 0.012 0.000 0.216 22 A C 1.502 179.111 177.584 0.042 0.000 1.170 22 A CA 2.353 54.402 52.037 0.020 0.000 0.645 22 A CB -0.662 18.339 19.000 0.001 0.000 0.816 22 A HN -0.197 7.967 8.150 0.025 0.000 0.447 23 E N -2.009 118.228 120.200 0.061 0.000 2.075 23 E HA -0.085 4.308 4.350 0.073 0.000 0.190 23 E C 2.546 179.294 176.600 0.247 0.000 0.969 23 E CA 1.789 58.252 56.400 0.106 0.000 0.815 23 E CB 0.457 30.181 29.700 0.041 0.000 0.776 23 E HN -0.046 8.242 8.360 0.051 0.102 0.457 24 M N 0.504 120.255 119.600 0.252 0.000 2.117 24 M HA -0.312 4.452 4.480 0.474 0.000 0.262 24 M C 1.493 177.952 176.300 0.266 0.000 1.065 24 M CA 4.029 59.518 55.300 0.315 0.000 1.114 24 M CB 0.172 32.936 32.600 0.273 0.000 1.361 24 M HN 0.441 8.731 8.290 0.189 0.113 0.408 25 K N -4.263 116.237 120.400 0.167 0.000 2.281 25 K HA -0.267 4.113 4.320 0.101 0.000 0.203 25 K C 0.626 177.282 176.600 0.093 0.000 1.046 25 K CA 1.780 58.127 56.287 0.100 0.000 0.938 25 K CB -0.729 31.793 32.500 0.037 0.000 0.737 25 K HN -0.630 7.706 8.250 0.143 0.000 0.458 26 K N 0.265 120.728 120.400 0.106 0.000 2.440 26 K HA -0.209 4.131 4.320 0.032 0.000 0.270 26 K C 0.489 177.117 176.600 0.046 0.000 0.980 26 K CA -0.330 55.991 56.287 0.057 0.000 0.953 26 K CB 0.514 33.039 32.500 0.042 0.000 0.925 26 K HN -0.735 7.441 8.250 0.135 0.155 0.497 27 A N 5.038 127.861 122.820 0.005 0.000 2.076 27 A HA -0.199 4.132 4.320 0.019 0.000 0.220 27 A C 1.316 178.869 177.584 -0.052 0.000 1.160 27 A CA 2.502 54.535 52.037 -0.007 0.000 0.653 27 A CB -0.709 18.281 19.000 -0.018 0.000 0.801 27 A HN 0.551 8.699 8.150 -0.004 0.000 0.455 28 L N -3.788 117.355 121.223 -0.134 0.000 2.129 28 L HA -0.252 3.927 4.340 -0.268 0.000 0.212 28 L C 0.391 176.978 176.870 -0.473 0.000 1.087 28 L CA 2.507 57.138 54.840 -0.349 0.000 0.757 28 L CB 0.206 41.961 42.059 -0.506 0.000 0.896 28 L HN -0.279 7.851 8.230 -0.104 0.037 0.434 29 F N -7.183 112.790 119.950 0.038 0.000 2.640 29 F HA 0.076 4.614 4.527 0.018 0.000 0.285 29 F C -0.561 175.260 175.800 0.035 0.000 1.031 29 F CA 0.328 58.347 58.000 0.032 0.000 1.240 29 F CB 2.724 41.752 39.000 0.046 0.000 1.011 29 F HN -0.701 7.478 8.300 0.004 0.123 0.656 30 D N -0.939 119.592 120.400 0.219 0.000 2.767 30 D HA -0.433 4.302 4.640 0.106 -0.032 0.239 30 D C -0.942 175.452 176.300 0.156 0.000 1.103 30 D CA 1.239 55.322 54.000 0.139 0.000 0.710 30 D CB -1.124 39.735 40.800 0.098 0.000 1.084 30 D HN 0.307 8.703 8.370 0.210 0.100 0.435 31 c N -2.552 116.167 118.600 0.198 0.000 4.300 31 c HA -0.469 4.291 4.570 0.318 0.000 0.304 31 c C -0.977 173.255 174.090 0.236 0.000 1.367 31 c CA 0.687 57.163 56.329 0.245 0.000 2.032 31 c CB -2.255 40.348 42.510 0.155 0.000 1.285 31 c HN 0.593 8.843 8.230 0.221 0.113 0.737 32 K N -0.379 120.101 120.400 0.133 0.000 2.448 32 K HA -0.111 4.222 4.320 0.022 0.000 0.278 32 K C 1.309 177.752 176.600 -0.262 0.000 1.009 32 K CA 0.602 56.870 56.287 -0.031 0.000 0.995 32 K CB 0.549 32.984 32.500 -0.109 0.000 0.917 32 K HN -0.224 8.134 8.250 0.180 0.000 0.481 33 Q N 1.953 121.619 119.800 -0.224 0.000 2.096 33 Q HA -0.385 3.723 4.340 -0.388 0.000 0.208 33 Q C -0.896 174.707 176.000 -0.661 0.000 0.993 33 Q CA 2.525 58.099 55.803 -0.382 0.000 0.862 33 Q CB 0.412 29.066 28.738 -0.140 0.000 0.915 33 Q HN 0.202 8.413 8.270 -0.098 0.000 0.416 34 K N -5.831 114.307 120.400 -0.436 0.000 2.536 34 K HA 0.079 4.201 4.320 -0.479 -0.088 0.269 34 K C -1.955 174.425 176.600 -0.368 0.000 0.965 34 K CA -1.257 54.798 56.287 -0.386 0.000 0.860 34 K CB 2.885 35.250 32.500 -0.225 0.000 1.423 34 K HN -0.875 7.184 8.250 -0.319 0.000 0.438 35 N N 0.659 119.146 118.700 -0.356 0.000 2.636 35 N HA 0.199 4.677 4.740 -0.437 0.000 0.261 35 N C -2.328 172.971 175.510 -0.352 0.000 1.195 35 N CA -0.053 52.713 53.050 -0.473 0.000 0.902 35 N CB 3.829 41.827 38.487 -0.815 0.000 1.627 35 N HN 0.769 8.874 8.380 -0.285 0.104 0.491 36 T N 5.565 119.853 114.554 -0.444 0.000 2.874 36 T HA 0.348 4.616 4.350 -0.136 0.000 0.321 36 T C -1.890 172.523 174.700 -0.479 0.000 1.075 36 T CA -0.016 61.905 62.100 -0.299 0.000 0.966 36 T CB -0.196 68.577 68.868 -0.159 0.000 1.001 36 T HN 0.378 8.261 8.240 -0.594 0.000 0.476 37 F N 7.349 127.171 119.950 -0.213 0.000 2.399 37 F HA 0.164 4.659 4.527 -0.232 -0.107 0.334 37 F C -1.329 174.434 175.800 -0.062 0.000 1.097 37 F CA -0.243 57.660 58.000 -0.162 0.000 1.076 37 F CB 2.686 41.630 39.000 -0.094 0.000 1.162 37 F HN 0.001 8.334 8.300 0.056 0.000 0.495 38 I N -0.161 120.529 120.570 0.199 0.000 2.822 38 I HA 0.069 4.373 4.170 0.222 0.000 0.312 38 I C -2.112 174.173 176.117 0.280 0.000 1.011 38 I CA -1.541 59.877 61.300 0.197 0.000 1.105 38 I CB 3.144 41.200 38.000 0.093 0.000 1.291 38 I HN 0.416 8.636 8.210 0.211 0.116 0.474 39 Y N 4.708 125.120 120.300 0.187 0.000 2.526 39 Y HA 0.284 4.903 4.550 0.115 0.000 0.328 39 Y C -2.593 173.442 175.900 0.225 0.000 0.995 39 Y CA -1.199 57.005 58.100 0.174 0.000 1.304 39 Y CB 1.531 40.091 38.460 0.167 0.000 1.096 39 Y HN -0.394 8.137 8.280 0.418 0.000 0.499 40 A N 6.248 128.933 122.820 -0.226 0.000 2.536 40 A HA 0.314 4.561 4.320 -0.123 0.000 0.293 40 A C -2.657 174.832 177.584 -0.158 0.000 1.119 40 A CA -0.050 51.908 52.037 -0.133 0.000 0.654 40 A CB 2.745 21.728 19.000 -0.028 0.000 1.291 40 A HN -0.328 7.685 8.150 -0.229 0.000 0.439 41 R N -1.414 119.049 120.500 -0.063 0.000 2.596 41 R HA 0.389 4.684 4.340 -0.075 0.000 0.267 41 R C -0.643 175.672 176.300 0.025 0.000 1.026 41 R CA -2.497 53.582 56.100 -0.035 0.000 1.087 41 R CB 0.375 30.673 30.300 -0.004 0.000 1.132 41 R HN 0.073 8.339 8.270 -0.006 0.000 0.531 42 P HA 0.037 4.567 4.420 0.184 0.000 0.221 42 P C 0.937 178.318 177.300 0.134 0.000 1.155 42 P CA 2.293 65.455 63.100 0.105 0.000 0.812 42 P CB 0.400 32.119 31.700 0.032 0.000 0.801 43 G N -1.070 107.779 108.800 0.081 0.000 2.453 43 G HA2 -0.150 3.861 3.960 0.086 0.000 0.215 43 G HA3 -0.150 3.845 3.960 0.059 0.000 0.215 43 G C 1.482 176.427 174.900 0.074 0.000 1.147 43 G CA 0.870 46.015 45.100 0.076 0.000 0.802 43 G HN 0.124 8.427 8.290 0.055 0.021 0.535 44 R N 0.653 121.197 120.500 0.073 0.000 2.119 44 R HA -0.036 4.362 4.340 0.097 0.000 0.222 44 R C 1.248 177.574 176.300 0.043 0.000 1.088 44 R CA 2.406 58.558 56.100 0.086 0.000 0.984 44 R CB -0.051 30.321 30.300 0.120 0.000 0.884 44 R HN 0.083 8.393 8.270 0.066 0.000 0.447 45 V N -1.279 118.650 119.914 0.025 0.000 2.725 45 V HA -0.165 3.852 4.120 -0.172 0.000 0.247 45 V C 1.516 177.591 176.094 -0.032 0.000 1.058 45 V CA 2.801 65.076 62.300 -0.041 0.000 1.080 45 V CB 0.029 31.908 31.823 0.093 0.000 0.713 45 V HN -0.560 7.653 8.190 0.071 0.020 0.465 46 Q N -0.114 119.731 119.800 0.074 0.000 2.084 46 Q HA -0.365 3.962 4.340 -0.021 0.000 0.202 46 Q C 2.985 178.980 176.000 -0.008 0.000 0.978 46 Q CA 3.233 59.064 55.803 0.047 0.000 0.844 46 Q CB -0.277 28.540 28.738 0.132 0.000 0.898 46 Q HN -0.155 8.091 8.270 0.134 0.105 0.426 47 A N -1.556 121.275 122.820 0.018 0.000 2.070 47 A HA -0.165 4.163 4.320 0.013 0.000 0.220 47 A C 1.670 179.254 177.584 -0.001 0.000 1.159 47 A CA 2.475 54.521 52.037 0.016 0.000 0.656 47 A CB -0.697 18.327 19.000 0.041 0.000 0.800 47 A HN -0.479 7.695 8.150 0.039 0.000 0.453 48 L N -4.179 117.032 121.223 -0.021 0.000 2.179 48 L HA -0.082 4.265 4.340 0.012 0.000 0.208 48 L C 0.189 177.013 176.870 -0.077 0.000 1.096 48 L CA 2.128 56.950 54.840 -0.030 0.000 0.779 48 L CB 0.553 42.580 42.059 -0.054 0.000 0.922 48 L HN -0.713 7.340 8.230 -0.030 0.159 0.443 49 c N -1.945 116.576 118.600 -0.132 0.000 2.881 49 c HA 0.231 4.817 4.570 -0.135 -0.097 0.290 49 c C -1.037 172.984 174.090 -0.114 0.000 1.362 49 c CA -1.614 54.617 56.329 -0.164 0.000 1.757 49 c CB -1.417 40.908 42.510 -0.308 0.000 2.265 49 c HN -0.611 7.408 8.230 -0.139 0.127 0.600 50 K N 1.430 121.789 120.400 -0.068 0.000 2.969 50 K HA 0.098 4.392 4.320 -0.043 0.000 0.222 50 K C -0.669 175.913 176.600 -0.029 0.000 1.172 50 K CA -0.135 56.129 56.287 -0.039 0.000 1.192 50 K CB -1.170 31.321 32.500 -0.015 0.000 1.111 50 K HN -0.540 7.505 8.250 -0.057 0.171 0.457 51 N N -2.718 115.960 118.700 -0.038 0.000 2.360 51 N HA 0.050 4.778 4.740 -0.019 0.000 0.211 51 N C -0.236 175.255 175.510 -0.030 0.000 1.147 51 N CA 0.333 53.366 53.050 -0.028 0.000 0.866 51 N CB 1.356 39.828 38.487 -0.026 0.000 1.206 51 N HN 0.291 8.541 8.380 -0.053 0.098 0.478 52 I N 0.014 120.559 120.570 -0.042 0.000 2.689 52 I HA 0.148 4.299 4.170 -0.032 0.000 0.299 52 I C -0.989 175.102 176.117 -0.043 0.000 1.059 52 I CA -0.701 60.574 61.300 -0.040 0.000 1.055 52 I CB 3.046 41.019 38.000 -0.046 0.000 1.243 52 I HN -0.464 7.715 8.210 -0.052 0.000 0.425 53 I N 1.500 122.049 120.570 -0.035 0.000 3.300 53 I HA 0.004 4.238 4.170 -0.035 -0.084 0.279 53 I C 0.248 176.343 176.117 -0.036 0.000 1.172 53 I CA 0.978 62.259 61.300 -0.032 0.000 1.431 53 I CB 0.239 38.226 38.000 -0.022 0.000 1.240 53 I HN 0.379 8.571 8.210 -0.031 0.000 0.453 54 V N -2.210 117.683 119.914 -0.035 0.000 3.697 54 V HA 0.141 4.241 4.120 -0.033 0.000 0.285 54 V C -0.529 175.536 176.094 -0.047 0.000 1.041 54 V CA -0.065 62.214 62.300 -0.036 0.000 1.045 54 V CB -0.256 31.549 31.823 -0.030 0.000 1.227 54 V HN -0.564 7.608 8.190 -0.031 0.000 0.448 55 S N -0.753 114.919 115.700 -0.047 0.000 2.439 55 S HA 0.526 5.143 4.470 -0.072 -0.191 0.282 55 S C -0.591 173.977 174.600 -0.053 0.000 1.170 55 S CA -0.304 57.862 58.200 -0.058 0.000 1.054 55 S CB 0.548 63.716 63.200 -0.053 0.000 0.956 55 S HN 0.030 8.316 8.310 -0.040 0.000 0.490 56 K N 3.402 123.765 120.400 -0.061 0.000 2.548 56 K HA 0.193 4.485 4.320 -0.047 0.000 0.282 56 K C -2.243 174.318 176.600 -0.064 0.000 1.006 56 K CA -0.919 55.336 56.287 -0.054 0.000 0.892 56 K CB 4.590 37.062 32.500 -0.048 0.000 1.499 56 K HN 0.241 8.447 8.250 -0.074 0.000 0.433 57 N N 0.440 119.106 118.700 -0.057 0.000 2.421 57 N HA 0.358 5.185 4.740 -0.076 -0.132 0.285 57 N C -0.674 174.801 175.510 -0.058 0.000 1.027 57 N CA -0.292 52.720 53.050 -0.064 0.000 0.918 57 N CB 1.334 39.785 38.487 -0.060 0.000 1.152 57 N HN 0.083 8.433 8.380 -0.049 0.000 0.485 58 V N 4.533 124.409 119.914 -0.063 0.000 2.680 58 V HA 0.255 4.351 4.120 -0.040 0.000 0.309 58 V C -1.742 174.329 176.094 -0.038 0.000 1.052 58 V CA -1.475 60.796 62.300 -0.048 0.000 0.908 58 V CB 3.319 35.109 31.823 -0.055 0.000 1.001 58 V HN 0.830 8.975 8.190 -0.075 0.000 0.431 59 L N 5.029 126.240 121.223 -0.020 0.000 2.325 59 L HA 0.449 4.940 4.340 -0.011 -0.157 0.281 59 L C -0.119 176.770 176.870 0.032 0.000 1.004 59 L CA -1.477 53.361 54.840 -0.004 0.000 0.823 59 L CB 2.616 44.668 42.059 -0.012 0.000 1.236 59 L HN 0.270 8.490 8.230 -0.017 0.000 0.415 60 S N 4.967 120.712 115.700 0.075 0.000 2.575 60 S HA -0.073 4.488 4.470 0.151 0.000 0.295 60 S C 0.691 175.350 174.600 0.099 0.000 1.267 60 S CA 0.232 58.522 58.200 0.151 0.000 1.074 60 S CB 0.785 64.170 63.200 0.309 0.000 0.829 60 S HN 0.107 8.460 8.310 0.071 0.000 0.497 61 T N -0.975 113.625 114.554 0.077 0.000 2.812 61 T HA -0.129 4.230 4.350 0.016 0.000 0.264 61 T C 0.012 174.703 174.700 -0.014 0.000 1.042 61 T CA 1.511 63.626 62.100 0.024 0.000 1.140 61 T CB 0.156 69.034 68.868 0.016 0.000 0.870 61 T HN 0.144 8.444 8.240 0.101 0.000 0.445 62 D N 1.466 121.836 120.400 -0.050 0.000 2.332 62 D HA 0.169 4.723 4.640 -0.144 0.000 0.252 62 D C -1.266 174.885 176.300 -0.249 0.000 1.050 62 D CA -0.824 53.061 54.000 -0.191 0.000 0.970 62 D CB 1.196 41.802 40.800 -0.324 0.000 1.141 62 D HN -0.519 7.854 8.370 0.005 0.000 0.485 63 E N -1.230 118.795 120.200 -0.293 0.000 2.283 63 E HA -0.086 4.243 4.350 -0.070 -0.021 0.278 63 E C -1.039 175.298 176.600 -0.440 0.000 1.027 63 E CA 0.134 56.400 56.400 -0.224 0.000 0.843 63 E CB 0.692 30.294 29.700 -0.165 0.000 1.062 63 E HN 0.097 8.291 8.360 -0.277 0.000 0.401 64 F N 2.634 122.543 119.950 -0.068 0.000 2.507 64 F HA 0.166 4.595 4.527 -0.164 0.000 0.327 64 F C -0.720 175.047 175.800 -0.054 0.000 1.068 64 F CA -0.719 57.239 58.000 -0.071 0.000 0.965 64 F CB 3.496 42.533 39.000 0.062 0.000 1.192 64 F HN 0.110 8.406 8.300 0.165 0.103 0.476 65 Y N -0.609 119.919 120.300 0.381 0.000 2.610 65 Y HA -0.147 4.514 4.550 0.185 0.000 0.332 65 Y C -0.373 175.690 175.900 0.272 0.000 1.201 65 Y CA 1.628 59.892 58.100 0.274 0.000 1.465 65 Y CB -0.175 38.471 38.460 0.310 0.000 1.283 65 Y HN 0.653 9.113 8.280 0.300 0.000 0.563 66 L N 3.206 124.644 121.223 0.359 0.000 2.415 66 L HA 0.328 4.830 4.340 0.270 0.000 0.268 66 L C -1.080 175.909 176.870 0.199 0.000 0.984 66 L CA -0.961 54.036 54.840 0.261 0.000 0.853 66 L CB 2.136 44.331 42.059 0.227 0.000 1.215 66 L HN -0.112 8.325 8.230 0.345 0.000 0.419 67 S N 3.402 119.216 115.700 0.190 0.000 2.423 67 S HA 0.625 5.366 4.470 0.102 -0.210 0.317 67 S C -0.712 173.971 174.600 0.139 0.000 1.065 67 S CA -1.769 56.512 58.200 0.134 0.000 1.111 67 S CB 0.802 64.067 63.200 0.108 0.000 0.968 67 S HN 0.367 8.814 8.310 0.229 0.000 0.474 68 D N 2.352 122.808 120.400 0.094 0.000 2.342 68 D HA 0.463 5.284 4.640 0.059 -0.146 0.243 68 D C -0.954 175.367 176.300 0.035 0.000 1.019 68 D CA -1.357 52.678 54.000 0.057 0.000 0.864 68 D CB 2.968 43.792 40.800 0.041 0.000 1.315 68 D HN -0.003 8.418 8.370 0.085 0.000 0.468 69 c N -0.159 118.438 118.600 -0.004 0.000 2.358 69 c HA 1.025 5.857 4.570 0.023 -0.248 0.342 69 c C -0.575 173.451 174.090 -0.107 0.000 1.234 69 c CA -1.467 54.846 56.329 -0.027 0.000 1.969 69 c CB 1.250 43.738 42.510 -0.037 0.000 2.346 69 c HN 0.681 8.891 8.230 -0.034 0.000 0.525 70 N N 1.759 120.414 118.700 -0.075 0.000 2.235 70 N HA 0.179 4.811 4.740 -0.181 0.000 0.293 70 N C -2.198 173.259 175.510 -0.088 0.000 1.083 70 N CA -1.531 51.453 53.050 -0.109 0.000 0.801 70 N CB 2.661 41.132 38.487 -0.026 0.000 1.559 70 N HN 0.214 8.599 8.380 0.009 0.000 0.472 71 R N 3.079 123.482 120.500 -0.163 0.000 2.413 71 R HA -0.084 4.372 4.340 0.216 0.013 0.333 71 R C -0.340 176.043 176.300 0.139 0.000 1.074 71 R CA 0.890 57.004 56.100 0.024 0.000 0.982 71 R CB -0.927 29.357 30.300 -0.027 0.000 0.981 71 R HN 0.409 8.558 8.270 -0.202 0.000 0.452 72 I N 0.950 121.659 120.570 0.232 0.000 3.526 72 I HA 0.251 4.478 4.170 0.095 0.000 0.294 72 I C 0.066 176.257 176.117 0.124 0.000 1.229 72 I CA 0.329 61.712 61.300 0.138 0.000 1.408 72 I CB 1.319 39.392 38.000 0.121 0.000 1.127 72 I HN 0.258 8.706 8.210 0.397 0.000 0.439 73 K N 0.680 121.179 120.400 0.166 0.000 2.618 73 K HA 0.133 4.513 4.320 0.100 0.000 0.322 73 K C -1.861 174.819 176.600 0.132 0.000 1.267 73 K CA -0.269 56.089 56.287 0.119 0.000 1.083 73 K CB 2.913 35.456 32.500 0.072 0.000 1.386 73 K HN -0.624 7.773 8.250 0.246 0.000 0.509 74 L N 2.571 123.872 121.223 0.129 0.000 2.510 74 L HA 0.035 4.437 4.340 0.103 0.000 0.300 74 L C -1.399 175.501 176.870 0.050 0.000 1.283 74 L CA 0.930 55.825 54.840 0.092 0.000 0.834 74 L CB -1.194 40.917 42.059 0.088 0.000 1.085 74 L HN -0.067 8.239 8.230 0.127 0.000 0.545 75 P HA 0.003 4.430 4.420 0.011 0.000 0.207 75 P C -0.864 176.292 177.300 -0.240 0.000 1.212 75 P CA 0.706 63.762 63.100 -0.073 0.000 0.914 75 P CB 0.636 32.282 31.700 -0.089 0.000 0.750 76 c N -1.195 117.112 118.600 -0.488 0.000 2.404 76 c HA 0.118 4.022 4.570 -1.110 0.000 0.325 76 c C -0.724 172.685 174.090 -1.136 0.000 1.363 76 c CA -1.065 54.756 56.329 -0.847 0.000 1.775 76 c CB -1.653 40.592 42.510 -0.442 0.000 2.254 76 c HN -0.286 7.671 8.230 -0.455 0.000 0.568 77 H N 2.339 120.950 119.070 -0.765 0.000 2.818 77 H HA 0.321 4.841 4.556 -0.348 -0.172 0.269 77 H C -1.560 173.549 175.328 -0.365 0.000 1.277 77 H CA -1.512 54.275 56.048 -0.435 0.000 1.290 77 H CB -0.995 28.653 29.762 -0.191 0.000 1.479 77 H HN -0.290 7.528 8.280 -0.634 0.082 0.507 78 Y N 2.267 122.626 120.300 0.099 0.000 2.602 78 Y HA 0.367 5.035 4.550 0.051 -0.087 0.330 78 Y C -0.461 175.466 175.900 0.045 0.000 1.114 78 Y CA -1.946 56.185 58.100 0.052 0.000 1.182 78 Y CB 2.673 41.144 38.460 0.018 0.000 1.305 78 Y HN -0.310 8.118 8.280 -0.206 -0.272 0.502 79 K N -1.225 119.305 120.400 0.217 0.000 2.281 79 K HA 0.363 4.742 4.320 0.099 0.000 0.242 79 K C -2.018 174.635 176.600 0.088 0.000 0.971 79 K CA -1.908 54.448 56.287 0.115 0.000 0.834 79 K CB 3.830 36.380 32.500 0.083 0.000 1.181 79 K HN 0.043 8.568 8.250 0.232 -0.135 0.435 80 L N 1.615 122.874 121.223 0.059 0.000 2.341 80 L HA 0.734 5.295 4.340 0.049 -0.191 0.278 80 L C -1.165 175.727 176.870 0.037 0.000 1.005 80 L CA -1.212 53.655 54.840 0.045 0.000 0.818 80 L CB 2.852 44.929 42.059 0.030 0.000 1.259 80 L HN 0.098 8.359 8.230 0.051 0.000 0.418 81 K N 6.180 126.605 120.400 0.042 0.000 2.345 81 K HA 0.332 4.674 4.320 0.036 0.000 0.255 81 K C -1.939 174.695 176.600 0.056 0.000 0.934 81 K CA -1.220 55.094 56.287 0.045 0.000 0.801 81 K CB 3.064 35.593 32.500 0.049 0.000 1.137 81 K HN 0.434 8.713 8.250 0.047 0.000 0.424 82 K N 6.629 127.060 120.400 0.051 0.000 2.339 82 K HA 0.465 5.049 4.320 0.092 -0.209 0.264 82 K C -1.188 175.472 176.600 0.101 0.000 0.986 82 K CA -0.824 55.506 56.287 0.071 0.000 0.866 82 K CB 0.917 33.430 32.500 0.021 0.000 1.103 82 K HN 0.419 8.693 8.250 0.040 0.000 0.441 83 S N 6.072 121.857 115.700 0.142 0.000 2.543 83 S HA 0.231 4.775 4.470 0.125 0.000 0.271 83 S C -1.423 173.270 174.600 0.155 0.000 1.148 83 S CA -0.679 57.601 58.200 0.133 0.000 0.914 83 S CB 2.830 66.089 63.200 0.097 0.000 1.096 83 S HN 0.137 8.545 8.310 0.163 0.000 0.471 84 S N 4.084 119.847 115.700 0.106 0.000 2.411 84 S HA 0.334 5.047 4.470 0.023 -0.229 0.294 84 S C -0.976 173.628 174.600 0.006 0.000 1.115 84 S CA 0.085 58.285 58.200 -0.001 0.000 1.071 84 S CB 0.524 63.620 63.200 -0.173 0.000 0.967 84 S HN 0.326 8.694 8.310 0.097 0.000 0.488 85 N N 5.892 124.623 118.700 0.053 0.000 2.825 85 N HA 0.349 5.337 4.740 0.020 -0.237 0.253 85 N C -1.199 174.375 175.510 0.107 0.000 1.426 85 N CA -1.239 51.847 53.050 0.060 0.000 0.851 85 N CB 3.703 42.239 38.487 0.080 0.000 1.470 85 N HN -0.026 8.414 8.380 0.099 0.000 0.517 86 T N -1.858 112.748 114.554 0.086 0.000 2.828 86 T HA 0.370 4.833 4.350 0.187 0.000 0.290 86 T C -0.779 174.002 174.700 0.135 0.000 1.019 86 T CA 0.332 62.506 62.100 0.123 0.000 1.031 86 T CB 1.108 70.016 68.868 0.066 0.000 1.001 86 T HN 0.090 8.361 8.240 0.053 0.000 0.531 87 I N -6.976 113.681 120.570 0.146 0.000 2.769 87 I HA 0.452 4.713 4.170 0.010 -0.086 0.298 87 I C -2.230 173.869 176.117 -0.030 0.000 1.128 87 I CA -2.089 59.256 61.300 0.075 0.000 1.031 87 I CB 3.666 41.832 38.000 0.277 0.000 1.235 87 I HN 0.341 8.656 8.210 0.175 0.000 0.423 88 c N 4.967 123.454 118.600 -0.187 0.000 2.255 88 c HA 0.693 5.360 4.570 -0.094 -0.154 0.326 88 c C -0.299 173.654 174.090 -0.227 0.000 1.258 88 c CA -2.227 54.000 56.329 -0.171 0.000 1.676 88 c CB -0.749 41.658 42.510 -0.171 0.000 2.314 88 c HN 0.516 8.438 8.230 -0.314 0.120 0.509 89 I N 4.247 124.749 120.570 -0.113 0.000 2.892 89 I HA 0.827 5.031 4.170 -0.110 -0.100 0.306 89 I C -1.804 174.252 176.117 -0.103 0.000 1.078 89 I CA -2.518 58.736 61.300 -0.077 0.000 1.032 89 I CB 4.059 42.089 38.000 0.050 0.000 1.229 89 I HN 0.477 8.640 8.210 -0.078 0.000 0.435 90 T N 4.457 118.935 114.554 -0.126 0.000 2.733 90 T HA 0.318 4.739 4.350 -0.105 -0.134 0.294 90 T C -1.072 173.530 174.700 -0.163 0.000 0.956 90 T CA 1.182 63.206 62.100 -0.128 0.000 0.987 90 T CB 0.006 68.808 68.868 -0.110 0.000 0.920 90 T HN -0.221 7.932 8.240 -0.145 0.000 0.470 91 c N 8.546 127.062 118.600 -0.140 0.000 2.463 91 c HA 0.294 4.848 4.570 -0.199 -0.103 0.380 91 c C -1.736 172.275 174.090 -0.131 0.000 1.264 91 c CA -0.957 55.279 56.329 -0.154 0.000 2.161 91 c CB 0.974 43.407 42.510 -0.128 0.000 2.515 91 c HN 0.675 8.837 8.230 -0.114 0.000 0.565 92 E N 5.967 126.088 120.200 -0.130 0.000 2.397 92 E HA 0.184 4.785 4.350 -0.081 -0.300 0.293 92 E C -0.942 175.616 176.600 -0.069 0.000 0.930 92 E CA -0.193 56.149 56.400 -0.096 0.000 0.793 92 E CB 3.571 33.204 29.700 -0.112 0.000 1.259 92 E HN 0.663 8.817 8.360 -0.152 0.115 0.406 93 N N 8.547 127.218 118.700 -0.048 0.000 2.758 93 N HA -0.404 4.324 4.740 -0.020 0.000 0.248 93 N C -0.754 174.742 175.510 -0.023 0.000 1.076 93 N CA 1.480 54.516 53.050 -0.024 0.000 0.696 93 N CB -0.745 37.738 38.487 -0.006 0.000 0.979 93 N HN 1.078 9.314 8.380 -0.049 0.114 0.550 94 K N -8.813 111.561 120.400 -0.043 0.000 3.274 94 K HA -0.511 3.984 4.320 -0.058 -0.210 0.300 94 K C -1.746 174.805 176.600 -0.083 0.000 1.230 94 K CA 1.479 57.737 56.287 -0.049 0.000 0.884 94 K CB -1.277 31.213 32.500 -0.016 0.000 1.242 94 K HN -0.267 7.953 8.250 -0.050 0.000 0.467 95 L N -9.413 111.733 121.223 -0.128 0.000 2.506 95 L HA 0.563 4.653 4.340 -0.416 0.000 0.257 95 L C -3.163 173.482 176.870 -0.375 0.000 0.964 95 L CA -3.134 51.535 54.840 -0.285 0.000 0.836 95 L CB 1.146 43.184 42.059 -0.036 0.000 1.384 95 L HN -0.709 7.289 8.230 -0.105 0.169 0.410 96 P HA 0.492 4.892 4.420 -0.330 -0.178 0.282 96 P C -0.410 176.810 177.300 -0.134 0.000 1.249 96 P CA -0.849 61.952 63.100 -0.499 0.000 0.806 96 P CB 1.587 32.880 31.700 -0.680 0.000 0.984 97 V N -8.892 110.896 119.914 -0.211 0.000 3.309 97 V HA 0.324 4.632 4.120 0.312 0.000 0.268 97 V C -1.156 174.252 176.094 -1.144 0.000 1.631 97 V CA -0.446 61.695 62.300 -0.266 0.000 1.018 97 V CB 2.099 33.775 31.823 -0.245 0.000 0.841 97 V HN -0.276 7.718 8.190 -0.328 0.000 0.418 98 H N -0.040 118.313 119.070 -1.195 0.000 2.690 98 H HA 0.229 4.002 4.556 -1.306 0.000 0.368 98 H C -2.149 172.708 175.328 -0.783 0.000 1.150 98 H CA -1.712 53.675 56.048 -1.101 0.000 1.174 98 H CB 4.109 33.603 29.762 -0.446 0.000 1.684 98 H HN -0.941 6.943 8.280 -0.660 0.000 0.538 99 F N 3.707 123.384 119.950 -0.455 0.000 2.313 99 F HA 0.089 4.658 4.527 0.070 0.000 0.369 99 F C -0.798 174.962 175.800 -0.066 0.000 1.109 99 F CA -0.653 57.314 58.000 -0.056 0.000 1.132 99 F CB -0.292 38.663 39.000 -0.075 0.000 1.291 99 F HN 0.348 8.524 8.300 -0.205 0.000 0.496 100 V N 7.236 126.943 119.914 -0.345 0.000 2.249 100 V HA -0.253 3.759 4.120 -0.179 0.000 0.239 100 V C -0.471 175.413 176.094 -0.350 0.000 1.038 100 V CA 2.040 64.176 62.300 -0.274 0.000 1.005 100 V CB 0.645 32.341 31.823 -0.212 0.000 0.646 100 V HN 0.308 8.289 8.190 -0.348 0.000 0.455 101 A N -5.892 116.622 122.820 -0.509 0.000 3.281 101 A HA 0.181 4.299 4.320 -0.336 0.000 0.302 101 A C -2.297 175.054 177.584 -0.388 0.000 1.115 101 A CA -0.184 51.627 52.037 -0.377 0.000 0.595 101 A CB 0.700 19.593 19.000 -0.178 0.000 1.518 101 A HN -0.569 7.239 8.150 -0.571 0.000 0.674 102 V N -2.637 117.179 119.914 -0.162 0.000 6.113 102 V HA 0.443 4.604 4.120 -0.066 -0.081 0.273 102 V C 0.763 176.831 176.094 -0.043 0.000 1.580 102 V CA -2.062 60.201 62.300 -0.062 0.000 0.634 102 V CB 1.307 33.144 31.823 0.023 0.000 1.447 102 V HN 0.069 8.193 8.190 -0.110 0.000 0.389 103 E N 0.242 120.438 120.200 -0.006 0.000 2.233 103 E HA -0.354 3.994 4.350 -0.003 0.000 0.199 103 E C -0.350 176.237 176.600 -0.022 0.000 1.004 103 E CA 2.653 59.049 56.400 -0.007 0.000 0.819 103 E CB 0.262 29.964 29.700 0.003 0.000 0.738 103 E HN 0.346 8.714 8.360 0.014 0.000 0.478 104 E N -2.490 117.692 120.200 -0.030 0.000 2.113 104 E HA 0.064 4.396 4.350 -0.030 0.000 0.273 104 E C -1.881 174.685 176.600 -0.056 0.000 0.924 104 E CA -0.911 55.468 56.400 -0.035 0.000 0.764 104 E CB 0.986 30.671 29.700 -0.025 0.000 1.104 104 E HN -0.445 7.858 8.360 -0.028 0.040 0.406 105 c N 6.193 124.758 118.600 -0.058 0.000 2.225 105 c HA 0.332 4.842 4.570 -0.101 0.000 0.328 105 c C -1.899 172.155 174.090 -0.060 0.000 1.187 105 c CA -3.223 53.061 56.329 -0.076 0.000 1.665 105 c CB -0.844 41.621 42.510 -0.075 0.000 2.253 105 c HN 0.651 8.853 8.230 -0.047 0.000 0.497 106 P HA 0.000 4.397 4.420 -0.038 0.000 0.216 106 P CA 0.000 63.072 63.100 -0.046 0.000 0.800 106 P CB 0.000 31.674 31.700 -0.043 0.000 0.726