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 1te7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQPNDITFFQ RFQDDILAGR KTITIRDESE SHFKTGDVLR VGRFEDDGYF DATA SEQUENCE CTIEVTATST VTLDTLTEKH AEQENMTLTE LKKVIADIYP GQTQFYVIEF DATA SEQUENCE KCL 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 4.539 4.480 0.099 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.340 55.300 0.068 0.000 0.988 1 M CB 0.000 32.639 32.600 0.065 0.000 1.302 2 Q N 0.928 120.757 119.800 0.048 0.000 2.340 2 Q HA 0.431 4.761 4.340 -0.016 0.000 0.276 2 Q C -2.489 173.480 176.000 -0.053 0.000 1.048 2 Q CA -1.372 54.415 55.803 -0.026 0.000 0.832 2 Q CB 1.784 30.474 28.738 -0.081 0.000 1.373 2 Q HN 0.035 8.369 8.270 0.107 0.000 0.409 3 P HA 0.038 4.464 4.420 0.011 0.000 0.275 3 P C -1.489 175.762 177.300 -0.081 0.000 1.266 3 P CA -0.548 62.535 63.100 -0.028 0.000 0.793 3 P CB 0.863 32.556 31.700 -0.011 0.000 1.074 4 N N -0.954 117.742 118.700 -0.006 0.000 2.493 4 N HA -0.144 4.540 4.740 -0.094 0.000 0.275 4 N C 0.065 175.612 175.510 0.061 0.000 1.186 4 N CA 0.210 53.269 53.050 0.014 0.000 0.978 4 N CB 1.258 39.812 38.487 0.113 0.000 1.184 4 N HN -0.151 8.252 8.380 0.038 0.000 0.487 5 D N 0.338 120.803 120.400 0.108 0.000 2.290 5 D HA 0.099 4.879 4.640 0.232 0.000 0.224 5 D C -1.111 175.342 176.300 0.256 0.000 0.967 5 D CA 2.412 56.549 54.000 0.228 0.000 0.893 5 D CB 1.770 42.719 40.800 0.248 0.000 1.037 5 D HN 0.140 8.562 8.370 0.087 0.000 0.477 6 I N -2.022 118.640 120.570 0.154 0.000 2.775 6 I HA 0.347 4.436 4.170 -0.135 0.000 0.295 6 I C -2.974 173.000 176.117 -0.240 0.000 1.287 6 I CA -1.187 60.068 61.300 -0.075 0.000 1.029 6 I CB 2.353 40.332 38.000 -0.034 0.000 1.282 6 I HN -0.488 7.943 8.210 0.163 -0.123 0.426 7 T N 3.124 117.369 114.554 -0.515 0.000 2.910 7 T HA 0.499 4.979 4.350 0.031 -0.111 0.279 7 T C -1.028 173.048 174.700 -1.041 0.000 0.989 7 T CA -1.424 60.462 62.100 -0.357 0.000 0.968 7 T CB 2.135 71.011 68.868 0.013 0.000 1.135 7 T HN -0.002 7.931 8.240 -0.512 0.000 0.562 8 F N -2.608 117.340 119.950 -0.003 0.000 2.749 8 F HA 0.234 4.632 4.527 -0.214 0.000 0.339 8 F C -0.840 175.061 175.800 0.168 0.000 1.211 8 F CA -0.933 57.028 58.000 -0.065 0.000 1.099 8 F CB 2.980 41.912 39.000 -0.115 0.000 1.359 8 F HN -0.156 8.283 8.300 0.231 0.000 0.549 9 F N 2.923 122.969 119.950 0.159 0.000 2.654 9 F HA -0.169 4.451 4.527 0.156 0.000 0.338 9 F C 1.181 177.116 175.800 0.225 0.000 1.126 9 F CA -0.275 57.834 58.000 0.181 0.000 1.352 9 F CB 1.200 40.298 39.000 0.165 0.000 1.013 9 F HN 0.300 8.797 8.300 0.330 0.000 0.632 10 Q N 3.738 123.296 119.800 -0.403 0.000 2.096 10 Q HA -0.540 3.711 4.340 -0.147 0.000 0.208 10 Q C 2.049 177.827 176.000 -0.370 0.000 0.993 10 Q CA 4.076 59.632 55.803 -0.412 0.000 0.862 10 Q CB -0.428 28.013 28.738 -0.494 0.000 0.915 10 Q HN 0.720 8.721 8.270 -0.448 0.000 0.416 11 R N -0.687 119.407 120.500 -0.677 0.000 2.083 11 R HA -0.243 3.966 4.340 -0.219 0.000 0.237 11 R C 2.396 178.705 176.300 0.015 0.000 1.137 11 R CA 2.992 58.941 56.100 -0.251 0.000 0.951 11 R CB -0.721 29.499 30.300 -0.133 0.000 0.851 11 R HN 0.386 7.670 8.270 -1.644 0.000 0.434 12 F N 1.147 121.128 119.950 0.052 0.000 2.186 12 F HA -0.105 4.502 4.527 0.133 0.000 0.299 12 F C 2.403 178.267 175.800 0.107 0.000 1.090 12 F CA 2.521 60.615 58.000 0.157 0.000 1.307 12 F CB -0.306 38.886 39.000 0.320 0.000 1.019 12 F HN -0.106 8.349 8.300 0.374 0.069 0.489 13 Q N -0.913 119.094 119.800 0.345 0.000 2.050 13 Q HA -0.446 4.012 4.340 0.196 0.000 0.202 13 Q C 2.165 178.226 176.000 0.102 0.000 0.980 13 Q CA 4.015 59.933 55.803 0.192 0.000 0.840 13 Q CB -0.286 28.527 28.738 0.125 0.000 0.898 13 Q HN 0.734 8.975 8.270 0.285 0.200 0.424 14 D N -0.125 120.303 120.400 0.048 0.000 2.104 14 D HA -0.331 4.320 4.640 0.018 0.000 0.194 14 D C 2.297 178.613 176.300 0.026 0.000 0.994 14 D CA 3.604 57.612 54.000 0.015 0.000 0.830 14 D CB 0.018 40.801 40.800 -0.027 0.000 0.959 14 D HN 0.097 8.372 8.370 0.019 0.107 0.452 15 D N -1.060 119.354 120.400 0.023 0.000 2.149 15 D HA -0.221 4.411 4.640 -0.014 0.000 0.198 15 D C 2.533 178.858 176.300 0.042 0.000 0.990 15 D CA 3.163 57.162 54.000 -0.001 0.000 0.839 15 D CB 0.215 40.967 40.800 -0.080 0.000 0.948 15 D HN -0.322 8.064 8.370 0.025 0.000 0.460 16 I N -0.587 120.048 120.570 0.109 0.000 2.179 16 I HA -0.397 3.873 4.170 0.167 0.000 0.242 16 I C 2.215 178.380 176.117 0.080 0.000 1.088 16 I CA 3.520 64.901 61.300 0.135 0.000 1.357 16 I CB 0.444 38.520 38.000 0.127 0.000 1.051 16 I HN -0.207 7.985 8.210 0.148 0.107 0.409 17 L N 0.264 121.523 121.223 0.059 0.000 2.261 17 L HA -0.167 4.200 4.340 0.046 0.000 0.216 17 L C 0.439 177.330 176.870 0.036 0.000 1.114 17 L CA 2.769 57.637 54.840 0.047 0.000 0.777 17 L CB -0.327 41.761 42.059 0.048 0.000 0.910 17 L HN 0.117 8.304 8.230 0.062 0.080 0.440 18 A N -4.479 118.360 122.820 0.032 0.000 2.259 18 A HA 0.032 4.362 4.320 0.017 0.000 0.208 18 A C 0.324 177.921 177.584 0.022 0.000 1.201 18 A CA -0.601 51.448 52.037 0.019 0.000 0.824 18 A CB 0.097 19.101 19.000 0.007 0.000 0.838 18 A HN -0.609 7.395 8.150 0.034 0.166 0.485 19 G N -0.336 108.488 108.800 0.040 0.000 2.536 19 G HA2 -0.449 3.570 3.960 0.068 0.000 0.277 19 G HA3 -0.449 3.531 3.960 0.033 0.000 0.277 19 G C -0.891 174.031 174.900 0.037 0.000 1.155 19 G CA -0.032 45.096 45.100 0.046 0.000 0.960 19 G HN 0.204 8.303 8.290 0.051 0.221 0.544 20 R N 1.371 121.878 120.500 0.012 0.000 2.386 20 R HA -0.346 3.985 4.340 -0.015 0.000 0.304 20 R C -0.516 175.761 176.300 -0.038 0.000 1.063 20 R CA -0.056 56.035 56.100 -0.014 0.000 0.959 20 R CB -0.479 29.806 30.300 -0.025 0.000 2.634 20 R HN 0.266 8.543 8.270 0.012 0.000 0.513 21 K N 2.159 122.528 120.400 -0.052 0.000 2.591 21 K HA -0.347 3.888 4.320 -0.142 0.000 0.280 21 K C -0.328 176.140 176.600 -0.220 0.000 0.964 21 K CA 1.198 57.404 56.287 -0.135 0.000 1.014 21 K CB 0.311 32.753 32.500 -0.097 0.000 0.877 21 K HN -0.005 8.227 8.250 -0.030 0.000 0.502 22 T N 1.314 115.588 114.554 -0.467 0.000 2.853 22 T HA 0.267 4.500 4.350 -0.196 0.000 0.311 22 T C -2.211 172.220 174.700 -0.448 0.000 1.307 22 T CA -1.189 60.700 62.100 -0.350 0.000 1.019 22 T CB 3.720 72.494 68.868 -0.157 0.000 1.264 22 T HN -0.325 7.412 8.240 -0.839 0.000 0.497 23 I N 0.444 120.954 120.570 -0.099 0.000 2.664 23 I HA 0.247 4.479 4.170 -0.051 -0.093 0.308 23 I C -0.071 176.185 176.117 0.231 0.000 0.984 23 I CA -1.591 59.721 61.300 0.021 0.000 1.213 23 I CB 1.372 39.399 38.000 0.046 0.000 1.379 23 I HN 0.315 8.515 8.210 -0.017 0.000 0.501 24 T N -1.590 113.123 114.554 0.265 0.000 2.910 24 T HA 0.361 4.904 4.350 0.321 0.000 0.287 24 T C -1.557 173.265 174.700 0.203 0.000 1.050 24 T CA -2.656 59.625 62.100 0.301 0.000 1.011 24 T CB 3.001 72.126 68.868 0.428 0.000 1.195 24 T HN 0.664 8.908 8.240 0.230 0.134 0.540 25 I N -0.964 119.686 120.570 0.133 0.000 2.534 25 I HA 0.580 5.026 4.170 0.113 -0.208 0.288 25 I C -1.058 174.967 176.117 -0.153 0.000 1.077 25 I CA -1.365 59.983 61.300 0.081 0.000 1.051 25 I CB 3.314 41.438 38.000 0.207 0.000 1.234 25 I HN 0.094 8.357 8.210 0.089 0.000 0.425 26 R N 3.267 123.636 120.500 -0.218 0.000 2.905 26 R HA 0.399 4.384 4.340 -0.592 0.000 0.260 26 R C -2.428 173.534 176.300 -0.563 0.000 1.086 26 R CA -3.194 52.632 56.100 -0.456 0.000 0.978 26 R CB 3.475 33.493 30.300 -0.469 0.000 1.215 26 R HN 1.004 9.112 8.270 -0.041 0.138 0.480 27 D N -1.340 118.677 120.400 -0.639 0.000 2.256 27 D HA 0.116 4.323 4.640 -0.722 0.000 0.240 27 D C 0.316 176.506 176.300 -0.184 0.000 1.062 27 D CA -2.582 51.074 54.000 -0.573 0.000 0.832 27 D CB 1.628 42.046 40.800 -0.637 0.000 1.135 27 D HN -0.034 7.988 8.370 -0.580 0.000 0.484 28 E N 8.579 128.814 120.200 0.059 0.000 2.114 28 E HA -0.375 3.898 4.350 -0.129 0.000 0.199 28 E C 1.829 178.408 176.600 -0.035 0.000 1.008 28 E CA 3.166 59.581 56.400 0.027 0.000 0.810 28 E CB -0.142 29.674 29.700 0.193 0.000 0.739 28 E HN 0.653 9.180 8.360 0.279 0.000 0.456 29 S N -1.425 114.275 115.700 -0.001 0.000 2.500 29 S HA -0.162 4.300 4.470 -0.013 0.000 0.239 29 S C 1.280 175.839 174.600 -0.070 0.000 0.989 29 S CA 2.235 60.421 58.200 -0.022 0.000 0.951 29 S CB 0.084 63.285 63.200 0.002 0.000 0.759 29 S HN -0.018 8.703 8.310 0.054 -0.379 0.523 30 E N -0.895 119.233 120.200 -0.120 0.000 2.693 30 E HA 0.204 4.492 4.350 -0.104 0.000 0.214 30 E C -1.360 175.150 176.600 -0.150 0.000 0.990 30 E CA -1.228 55.086 56.400 -0.143 0.000 1.047 30 E CB 0.847 30.430 29.700 -0.195 0.000 1.039 30 E HN 0.042 8.088 8.360 -0.143 0.228 0.475 31 S N 3.042 118.653 115.700 -0.149 0.000 3.448 31 S HA -0.270 4.081 4.470 -0.198 0.000 0.408 31 S C 0.072 174.662 174.600 -0.018 0.000 1.128 31 S CA 0.997 59.111 58.200 -0.144 0.000 1.339 31 S CB 0.521 63.605 63.200 -0.194 0.000 0.915 31 S HN -0.129 7.904 8.310 -0.137 0.195 0.546 32 H N 5.977 124.965 119.070 -0.137 0.000 3.128 32 H HA 0.085 4.557 4.556 -0.139 0.000 0.154 32 H C 0.334 175.613 175.328 -0.081 0.000 1.515 32 H CA -0.878 55.111 56.048 -0.098 0.000 1.628 32 H CB -0.636 29.112 29.762 -0.023 0.000 1.253 32 H HN -0.001 8.379 8.280 0.167 0.000 0.829 33 F N -0.671 118.976 119.950 -0.505 0.000 2.472 33 F HA -0.290 4.100 4.527 -0.229 0.000 0.285 33 F C -0.232 175.383 175.800 -0.308 0.000 1.249 33 F CA 2.137 59.877 58.000 -0.433 0.000 1.314 33 F CB 0.738 39.419 39.000 -0.531 0.000 1.341 33 F HN -0.125 7.898 8.300 -0.460 0.000 0.517 34 K N -3.171 117.305 120.400 0.126 0.000 2.213 34 K HA 0.282 4.641 4.320 0.064 0.000 0.254 34 K C -1.397 175.252 176.600 0.081 0.000 1.062 34 K CA -1.259 55.075 56.287 0.077 0.000 0.884 34 K CB 3.208 35.744 32.500 0.059 0.000 1.437 34 K HN -0.020 8.434 8.250 0.340 0.000 0.464 35 T N -0.052 114.553 114.554 0.083 0.000 2.813 35 T HA -0.029 4.368 4.350 0.078 0.000 0.297 35 T C 1.346 176.077 174.700 0.053 0.000 1.036 35 T CA 1.343 63.488 62.100 0.075 0.000 1.044 35 T CB 0.038 68.957 68.868 0.085 0.000 0.993 35 T HN 0.037 8.329 8.240 0.086 0.000 0.535 36 G N 1.778 110.602 108.800 0.040 0.000 2.180 36 G HA2 -0.494 3.478 3.960 0.020 0.000 0.263 36 G HA3 -0.494 3.484 3.960 0.030 0.000 0.263 36 G C -1.228 173.673 174.900 0.002 0.000 0.989 36 G CA 1.057 46.171 45.100 0.024 0.000 0.692 36 G HN 0.508 8.826 8.290 0.047 0.000 0.526 37 D N -1.475 118.911 120.400 -0.025 0.000 2.650 37 D HA 0.272 4.878 4.640 -0.057 0.000 0.255 37 D C -1.628 174.508 176.300 -0.272 0.000 1.135 37 D CA -1.351 52.587 54.000 -0.104 0.000 1.099 37 D CB 3.447 44.246 40.800 -0.001 0.000 1.273 37 D HN -0.783 7.521 8.370 -0.015 0.058 0.628 38 V N -0.896 118.671 119.914 -0.579 0.000 2.547 38 V HA 0.306 4.349 4.120 -0.346 -0.131 0.299 38 V C -0.753 174.837 176.094 -0.839 0.000 1.040 38 V CA -0.801 61.154 62.300 -0.576 0.000 0.913 38 V CB 1.935 33.492 31.823 -0.444 0.000 0.992 38 V HN 0.255 7.962 8.190 -0.804 0.000 0.449 39 L N 7.711 128.662 121.223 -0.454 0.000 2.353 39 L HA 0.326 4.579 4.340 -0.391 -0.148 0.270 39 L C -1.096 175.673 176.870 -0.169 0.000 1.003 39 L CA -1.474 53.182 54.840 -0.307 0.000 0.862 39 L CB 2.185 44.152 42.059 -0.153 0.000 1.221 39 L HN 1.200 9.069 8.230 -0.330 0.163 0.430 40 R N 4.925 125.366 120.500 -0.097 0.000 2.446 40 R HA -0.165 4.258 4.340 -0.008 -0.089 0.314 40 R C -1.164 175.230 176.300 0.157 0.000 1.003 40 R CA 1.092 57.201 56.100 0.014 0.000 1.018 40 R CB -0.044 30.243 30.300 -0.022 0.000 0.945 40 R HN 0.551 9.034 8.270 -0.124 -0.287 0.419 41 V N 4.398 124.405 119.914 0.154 0.000 2.612 41 V HA 0.510 5.121 4.120 0.545 -0.164 0.301 41 V C -1.305 174.981 176.094 0.320 0.000 1.046 41 V CA -1.667 60.781 62.300 0.247 0.000 0.946 41 V CB 3.305 35.066 31.823 -0.102 0.000 1.003 41 V HN 0.368 8.505 8.190 0.090 0.108 0.459 42 G N 2.867 111.901 108.800 0.389 0.000 2.655 42 G HA2 0.171 4.299 3.960 0.280 0.000 0.296 42 G HA3 0.171 4.333 3.960 0.311 -0.015 0.296 42 G C -2.856 172.198 174.900 0.257 0.000 1.485 42 G CA -0.216 45.066 45.100 0.302 0.000 0.869 42 G HN -0.245 8.389 8.290 0.574 0.000 0.540 43 R N 2.349 122.907 120.500 0.096 0.000 2.438 43 R HA 0.166 4.833 4.340 0.203 -0.205 0.287 43 R C 0.858 177.264 176.300 0.176 0.000 1.077 43 R CA -0.752 55.411 56.100 0.104 0.000 1.034 43 R CB 1.032 31.288 30.300 -0.074 0.000 0.993 43 R HN -0.278 7.917 8.270 -0.062 0.038 0.459 44 F N 6.596 126.597 119.950 0.086 0.000 2.325 44 F HA -0.273 4.286 4.527 0.055 0.000 0.299 44 F C 1.351 177.190 175.800 0.065 0.000 1.090 44 F CA 2.487 60.533 58.000 0.078 0.000 1.392 44 F CB 0.279 39.344 39.000 0.108 0.000 1.053 44 F HN 0.687 9.253 8.300 0.443 0.000 0.521 45 E N -2.678 117.625 120.200 0.171 0.000 2.086 45 E HA -0.298 4.113 4.350 0.102 0.000 0.200 45 E C -0.660 175.913 176.600 -0.045 0.000 1.012 45 E CA 2.129 58.568 56.400 0.066 0.000 0.812 45 E CB 0.232 29.966 29.700 0.056 0.000 0.743 45 E HN 0.370 8.857 8.360 0.239 0.015 0.453 46 D N -7.581 112.779 120.400 -0.068 0.000 4.523 46 D HA 0.054 4.637 4.640 -0.096 0.000 0.124 46 D C -1.399 174.837 176.300 -0.107 0.000 0.770 46 D CA 0.290 54.240 54.000 -0.084 0.000 0.788 46 D CB -1.539 39.223 40.800 -0.064 0.000 1.537 46 D HN -0.661 7.673 8.370 -0.061 0.000 0.564 47 D N -0.757 119.559 120.400 -0.141 0.000 2.602 47 D HA 0.090 4.602 4.640 -0.212 0.000 0.265 47 D C 0.794 177.053 176.300 -0.068 0.000 1.454 47 D CA -0.347 53.472 54.000 -0.302 0.000 0.795 47 D CB 1.377 41.694 40.800 -0.805 0.000 1.140 47 D HN 0.171 8.386 8.370 -0.087 0.103 0.486 48 G N 0.861 109.693 108.800 0.054 0.000 2.765 48 G HA2 -0.342 3.656 3.960 0.208 0.000 0.230 48 G HA3 -0.342 3.718 3.960 0.166 0.000 0.230 48 G C -0.971 174.115 174.900 0.310 0.000 1.238 48 G CA 0.620 45.830 45.100 0.182 0.000 0.854 48 G HN -0.518 7.781 8.290 0.014 0.000 0.579 49 Y N 0.881 121.289 120.300 0.180 0.000 2.986 49 Y HA -0.414 4.321 4.550 0.160 -0.089 0.200 49 Y C -1.775 174.274 175.900 0.248 0.000 1.324 49 Y CA 0.509 58.715 58.100 0.176 0.000 0.825 49 Y CB -2.659 35.875 38.460 0.124 0.000 1.251 49 Y HN 0.292 8.793 8.280 0.368 0.000 0.413 50 F N 0.760 120.782 119.950 0.120 0.000 2.383 50 F HA 0.050 4.482 4.527 -0.159 0.000 0.287 50 F C -0.149 175.648 175.800 -0.006 0.000 1.069 50 F CA 1.745 59.728 58.000 -0.028 0.000 1.402 50 F CB 2.369 41.379 39.000 0.016 0.000 1.116 50 F HN 0.184 8.657 8.300 0.473 0.112 0.549 51 C N -3.142 116.286 119.300 0.213 0.000 3.213 51 C HA 0.390 4.869 4.460 0.031 0.000 0.319 51 C C -1.852 173.206 174.990 0.113 0.000 1.386 51 C CA -1.983 57.092 59.018 0.095 0.000 1.494 51 C CB 3.916 31.687 27.740 0.051 0.000 1.905 51 C HN 0.109 8.519 8.230 0.299 0.000 0.456 52 T N 1.924 116.499 114.554 0.035 0.000 2.863 52 T HA 0.242 4.581 4.350 -0.019 0.000 0.285 52 T C -0.983 173.661 174.700 -0.093 0.000 1.009 52 T CA -0.716 61.371 62.100 -0.022 0.000 0.989 52 T CB 0.649 69.508 68.868 -0.014 0.000 1.004 52 T HN 0.007 8.254 8.240 0.012 0.000 0.455 53 I N -2.120 118.349 120.570 -0.168 0.000 3.239 53 I HA 0.458 4.547 4.170 -0.135 0.000 0.314 53 I C -2.464 173.541 176.117 -0.187 0.000 1.126 53 I CA -2.284 58.892 61.300 -0.207 0.000 0.973 53 I CB 3.605 41.356 38.000 -0.415 0.000 1.252 53 I HN 0.392 8.370 8.210 -0.186 0.120 0.463 54 E N -0.040 120.095 120.200 -0.108 0.000 2.238 54 E HA 0.631 5.033 4.350 -0.142 -0.137 0.267 54 E C -0.544 176.080 176.600 0.039 0.000 0.887 54 E CA -1.945 54.414 56.400 -0.068 0.000 0.769 54 E CB 4.157 33.834 29.700 -0.038 0.000 1.187 54 E HN -0.187 8.140 8.360 -0.055 0.000 0.416 55 V N 2.263 122.195 119.914 0.030 0.000 3.185 55 V HA -0.256 4.091 4.120 0.248 -0.078 0.305 55 V C -0.560 175.600 176.094 0.110 0.000 1.090 55 V CA 1.017 63.392 62.300 0.125 0.000 1.107 55 V CB 0.164 32.039 31.823 0.087 0.000 1.061 55 V HN 0.518 8.681 8.190 -0.044 0.000 0.480 56 T N 2.896 117.526 114.554 0.126 0.000 3.177 56 T HA 0.107 4.497 4.350 0.067 0.000 0.262 56 T C -1.490 173.252 174.700 0.071 0.000 0.959 56 T CA -0.377 61.773 62.100 0.082 0.000 0.996 56 T CB 1.712 70.624 68.868 0.073 0.000 1.185 56 T HN 0.636 8.864 8.240 0.157 0.106 0.486 57 A N -0.579 122.292 122.820 0.084 0.000 2.602 57 A HA 0.417 4.781 4.320 0.074 0.000 0.290 57 A C -2.606 175.043 177.584 0.108 0.000 1.114 57 A CA 0.182 52.266 52.037 0.078 0.000 0.683 57 A CB 2.475 21.506 19.000 0.051 0.000 1.281 57 A HN -0.462 7.633 8.150 0.105 0.118 0.416 58 T N 0.015 114.634 114.554 0.109 0.000 2.894 58 T HA 0.624 5.165 4.350 0.161 -0.094 0.309 58 T C -1.486 173.280 174.700 0.111 0.000 1.208 58 T CA -0.587 61.601 62.100 0.147 0.000 1.016 58 T CB 2.708 71.693 68.868 0.195 0.000 1.192 58 T HN 0.087 8.381 8.240 0.089 0.000 0.491 59 S N 2.856 118.620 115.700 0.107 0.000 2.615 59 S HA 0.437 4.915 4.470 0.013 0.000 0.269 59 S C -1.990 172.578 174.600 -0.054 0.000 1.161 59 S CA -0.492 57.723 58.200 0.025 0.000 0.817 59 S CB 3.020 66.230 63.200 0.018 0.000 1.131 59 S HN 1.177 9.455 8.310 0.151 0.122 0.467 60 T N 0.305 114.773 114.554 -0.142 0.000 2.842 60 T HA 0.494 4.767 4.350 -0.288 -0.095 0.308 60 T C -0.815 173.821 174.700 -0.106 0.000 1.041 60 T CA -1.003 60.951 62.100 -0.245 0.000 0.964 60 T CB -0.078 68.550 68.868 -0.399 0.000 0.972 60 T HN 0.252 8.428 8.240 -0.106 0.000 0.460 61 V N 3.954 123.846 119.914 -0.038 0.000 3.253 61 V HA 0.428 4.535 4.120 -0.022 0.000 0.300 61 V C -0.503 175.627 176.094 0.060 0.000 1.398 61 V CA -2.057 60.244 62.300 0.002 0.000 1.067 61 V CB 3.769 35.598 31.823 0.011 0.000 1.102 61 V HN 0.113 8.299 8.190 -0.008 0.000 0.455 62 T N 0.844 115.432 114.554 0.058 0.000 3.449 62 T HA -0.077 4.412 4.350 0.115 -0.071 0.387 62 T C 0.727 175.528 174.700 0.167 0.000 1.222 62 T CA 1.884 64.044 62.100 0.101 0.000 1.008 62 T CB 0.258 69.161 68.868 0.058 0.000 1.688 62 T HN 0.016 8.276 8.240 0.032 0.000 0.542 63 L N -5.166 116.170 121.223 0.189 0.000 2.471 63 L HA 0.197 4.682 4.340 0.241 0.000 0.186 63 L C 1.449 178.411 176.870 0.153 0.000 1.191 63 L CA 2.940 57.910 54.840 0.216 0.000 0.835 63 L CB -0.576 41.648 42.059 0.276 0.000 1.092 63 L HN -0.046 8.283 8.230 0.165 0.000 0.495 64 D N -1.768 118.709 120.400 0.128 0.000 2.354 64 D HA -0.192 4.531 4.640 0.138 0.000 0.216 64 D C 1.204 177.578 176.300 0.124 0.000 0.970 64 D CA 2.871 56.946 54.000 0.124 0.000 0.905 64 D CB -0.598 40.260 40.800 0.096 0.000 0.903 64 D HN 0.279 8.722 8.370 0.122 0.000 0.508 65 T N -6.530 108.079 114.554 0.091 0.000 3.098 65 T HA -0.186 4.196 4.350 0.053 0.000 0.266 65 T C 0.447 175.151 174.700 0.008 0.000 1.145 65 T CA 1.928 64.059 62.100 0.052 0.000 1.092 65 T CB 0.228 69.122 68.868 0.044 0.000 0.908 65 T HN -0.245 8.067 8.240 0.099 -0.013 0.526 66 L N -7.411 113.829 121.223 0.028 0.000 2.325 66 L HA 0.230 4.474 4.340 -0.160 0.000 0.266 66 L C -0.728 176.169 176.870 0.046 0.000 1.134 66 L CA 1.200 56.023 54.840 -0.029 0.000 1.406 66 L CB 0.294 42.349 42.059 -0.007 0.000 2.633 66 L HN -0.245 7.856 8.230 0.083 0.179 0.537 67 T N 3.370 118.003 114.554 0.131 0.000 2.898 67 T HA -0.302 4.211 4.350 0.271 0.000 0.331 67 T C 1.516 176.311 174.700 0.158 0.000 1.085 67 T CA 1.625 63.847 62.100 0.204 0.000 1.129 67 T CB 1.082 70.084 68.868 0.223 0.000 1.054 67 T HN 0.063 8.296 8.240 0.137 0.089 0.540 68 E N 6.540 126.820 120.200 0.134 0.000 2.284 68 E HA -0.480 3.858 4.350 -0.021 0.000 0.200 68 E C 1.849 178.492 176.600 0.072 0.000 1.008 68 E CA 4.761 61.162 56.400 0.002 0.000 0.829 68 E CB 0.020 29.593 29.700 -0.212 0.000 0.744 68 E HN 0.654 9.168 8.360 0.256 0.000 0.491 69 K N -0.243 120.219 120.400 0.103 0.000 2.173 69 K HA -0.362 3.984 4.320 0.044 0.000 0.207 69 K C 2.042 178.690 176.600 0.080 0.000 1.046 69 K CA 3.095 59.425 56.287 0.072 0.000 0.929 69 K CB -0.558 31.977 32.500 0.059 0.000 0.720 69 K HN 0.209 8.499 8.250 0.133 0.040 0.453 70 H N 0.271 119.350 119.070 0.014 0.000 2.307 70 H HA -0.116 4.614 4.556 0.009 -0.168 0.303 70 H C 1.553 176.877 175.328 -0.006 0.000 1.073 70 H CA 3.873 59.925 56.048 0.007 0.000 1.338 70 H CB 0.177 29.946 29.762 0.011 0.000 1.389 70 H HN 0.383 8.659 8.280 0.229 0.141 0.503 71 A N -0.998 121.907 122.820 0.141 0.000 1.940 71 A HA -0.306 3.973 4.320 -0.068 0.000 0.219 71 A C 1.754 179.298 177.584 -0.067 0.000 1.176 71 A CA 2.481 54.531 52.037 0.022 0.000 0.631 71 A CB -0.751 18.298 19.000 0.080 0.000 0.814 71 A HN 0.129 8.407 8.150 0.309 0.057 0.446 72 E N -1.603 118.577 120.200 -0.033 0.000 2.046 72 E HA -0.266 4.069 4.350 -0.025 0.000 0.190 72 E C 2.212 178.780 176.600 -0.054 0.000 0.982 72 E CA 2.713 59.097 56.400 -0.028 0.000 0.800 72 E CB 0.128 29.832 29.700 0.006 0.000 0.756 72 E HN 0.218 8.386 8.360 0.003 0.193 0.449 73 Q N -1.500 118.256 119.800 -0.073 0.000 2.152 73 Q HA -0.323 3.987 4.340 -0.049 0.000 0.206 73 Q C 1.398 177.334 176.000 -0.106 0.000 0.985 73 Q CA 3.128 58.882 55.803 -0.081 0.000 0.863 73 Q CB 0.264 28.951 28.738 -0.085 0.000 0.904 73 Q HN 0.061 8.100 8.270 -0.062 0.194 0.422 74 E N -4.816 115.286 120.200 -0.163 0.000 2.370 74 E HA 0.087 4.371 4.350 -0.109 0.000 0.194 74 E C -0.524 176.023 176.600 -0.089 0.000 1.057 74 E CA -0.423 55.892 56.400 -0.142 0.000 1.011 74 E CB -0.249 29.323 29.700 -0.213 0.000 1.132 74 E HN -0.680 7.540 8.360 -0.219 0.008 0.450 75 N N -2.007 116.654 118.700 -0.066 0.000 2.801 75 N HA 0.074 4.791 4.740 -0.038 0.000 0.280 75 N C -0.702 174.793 175.510 -0.025 0.000 0.835 75 N CA 0.868 53.894 53.050 -0.040 0.000 1.145 75 N CB 2.454 40.921 38.487 -0.034 0.000 1.516 75 N HN 0.292 8.447 8.380 -0.065 0.186 1.122 76 M N -1.391 118.196 119.600 -0.020 0.000 2.363 76 M HA 0.258 4.735 4.480 -0.005 0.000 0.280 76 M C -0.493 175.799 176.300 -0.013 0.000 1.182 76 M CA -1.435 53.861 55.300 -0.008 0.000 0.974 76 M CB 0.750 33.354 32.600 0.006 0.000 1.452 76 M HN 0.520 8.665 8.290 -0.025 0.130 0.507 77 T N -0.453 114.097 114.554 -0.006 0.000 2.814 77 T HA 0.054 4.397 4.350 -0.012 0.000 0.284 77 T C 1.653 176.348 174.700 -0.009 0.000 0.998 77 T CA -1.873 60.222 62.100 -0.008 0.000 0.935 77 T CB 1.454 70.320 68.868 -0.004 0.000 1.167 77 T HN 0.105 8.345 8.240 0.000 0.000 0.545 78 L N -0.229 120.989 121.223 -0.009 0.000 2.093 78 L HA -0.139 4.194 4.340 -0.012 0.000 0.208 78 L C 1.334 178.198 176.870 -0.010 0.000 1.085 78 L CA 3.413 58.247 54.840 -0.010 0.000 0.755 78 L CB -0.205 41.849 42.059 -0.009 0.000 0.904 78 L HN 0.427 8.652 8.230 -0.008 0.000 0.435 79 T N 0.642 115.193 114.554 -0.006 0.000 2.652 79 T HA -0.428 3.917 4.350 -0.008 0.000 0.267 79 T C 1.916 176.612 174.700 -0.006 0.000 1.039 79 T CA 5.725 67.822 62.100 -0.005 0.000 1.153 79 T CB -0.371 68.497 68.868 0.000 0.000 0.863 79 T HN -0.478 7.759 8.240 -0.004 0.000 0.428 80 E N 1.195 121.396 120.200 0.002 0.000 2.085 80 E HA -0.269 4.092 4.350 0.019 0.000 0.194 80 E C 2.161 178.758 176.600 -0.006 0.000 0.994 80 E CA 3.159 59.567 56.400 0.012 0.000 0.801 80 E CB -0.447 29.269 29.700 0.027 0.000 0.743 80 E HN 0.016 8.378 8.360 0.004 0.000 0.453 81 L N -1.441 119.775 121.223 -0.013 0.000 2.079 81 L HA -0.320 4.008 4.340 -0.020 0.000 0.210 81 L C 2.443 179.282 176.870 -0.052 0.000 1.081 81 L CA 3.464 58.289 54.840 -0.025 0.000 0.752 81 L CB -0.659 41.389 42.059 -0.018 0.000 0.896 81 L HN -0.071 8.086 8.230 -0.009 0.067 0.433 82 K N -1.137 119.236 120.400 -0.045 0.000 2.217 82 K HA -0.275 4.008 4.320 -0.060 0.000 0.202 82 K C 2.377 178.924 176.600 -0.088 0.000 1.051 82 K CA 3.015 59.269 56.287 -0.056 0.000 0.952 82 K CB -0.354 32.126 32.500 -0.033 0.000 0.736 82 K HN 0.293 8.323 8.250 -0.030 0.202 0.453 83 K N 0.143 120.492 120.400 -0.084 0.000 2.001 83 K HA -0.267 3.990 4.320 -0.104 0.000 0.208 83 K C 2.432 178.864 176.600 -0.280 0.000 1.048 83 K CA 3.487 59.702 56.287 -0.120 0.000 0.932 83 K CB 0.158 32.631 32.500 -0.046 0.000 0.715 83 K HN -0.292 7.783 8.250 -0.054 0.143 0.437 84 V N -1.958 117.790 119.914 -0.278 0.000 2.343 84 V HA -0.442 3.076 4.120 -1.003 0.000 0.247 84 V C 1.941 177.788 176.094 -0.412 0.000 1.051 84 V CA 4.022 66.046 62.300 -0.461 0.000 1.036 84 V CB -0.139 31.601 31.823 -0.138 0.000 0.654 84 V HN 0.176 8.280 8.190 -0.142 0.000 0.451 85 I N -0.248 120.161 120.570 -0.268 0.000 2.208 85 I HA -0.471 3.474 4.170 -0.375 0.000 0.245 85 I C 1.849 177.791 176.117 -0.292 0.000 1.097 85 I CA 3.235 64.367 61.300 -0.280 0.000 1.363 85 I CB -1.428 36.478 38.000 -0.157 0.000 1.051 85 I HN 0.177 8.162 8.210 -0.189 0.111 0.413 86 A N -1.590 121.094 122.820 -0.227 0.000 2.014 86 A HA -0.227 4.024 4.320 -0.116 0.000 0.218 86 A C 2.052 179.510 177.584 -0.211 0.000 1.163 86 A CA 2.855 54.794 52.037 -0.164 0.000 0.652 86 A CB -0.739 18.198 19.000 -0.105 0.000 0.808 86 A HN -0.011 7.816 8.150 -0.210 0.197 0.449 87 D N -1.546 118.629 120.400 -0.375 0.000 2.249 87 D HA -0.105 4.418 4.640 -0.195 0.000 0.205 87 D C 1.066 177.081 176.300 -0.475 0.000 0.962 87 D CA 2.332 56.070 54.000 -0.437 0.000 0.860 87 D CB 0.633 40.783 40.800 -1.083 0.000 0.955 87 D HN -0.312 7.623 8.370 -0.457 0.160 0.505 88 I N -2.631 117.622 120.570 -0.529 0.000 2.364 88 I HA -0.148 3.687 4.170 -0.557 0.000 0.241 88 I C -1.542 174.284 176.117 -0.485 0.000 1.082 88 I CA 1.604 62.523 61.300 -0.635 0.000 1.401 88 I CB 2.190 39.688 38.000 -0.837 0.000 1.126 88 I HN -0.038 7.637 8.210 -0.521 0.222 0.429 89 Y N -8.686 111.483 120.300 -0.218 0.000 2.827 89 Y HA 0.107 4.571 4.550 -0.144 0.000 0.389 89 Y C -3.495 172.364 175.900 -0.070 0.000 1.157 89 Y CA -2.825 55.182 58.100 -0.155 0.000 1.426 89 Y CB -1.156 37.188 38.460 -0.193 0.000 1.477 89 Y HN -0.080 7.731 8.280 -0.585 0.118 0.532 90 P HA -0.027 4.458 4.420 0.108 0.000 0.277 90 P C -0.543 176.913 177.300 0.260 0.000 1.271 90 P CA -0.395 62.801 63.100 0.160 0.000 0.795 90 P CB 0.698 32.455 31.700 0.094 0.000 1.101 91 G N -0.853 108.058 108.800 0.184 0.000 3.402 91 G HA2 -0.192 3.836 3.960 0.113 0.000 0.686 91 G HA3 -0.192 3.915 3.960 0.245 0.000 0.686 91 G C -1.119 173.912 174.900 0.219 0.000 0.983 91 G CA -0.511 44.703 45.100 0.191 0.000 0.821 91 G HN -0.275 8.088 8.290 0.121 0.000 0.500 92 Q N 3.391 123.257 119.800 0.110 0.000 2.490 92 Q HA 0.243 4.682 4.340 0.165 0.000 0.397 92 Q C -1.279 174.732 176.000 0.018 0.000 0.937 92 Q CA -0.479 55.380 55.803 0.094 0.000 1.108 92 Q CB 0.315 29.089 28.738 0.060 0.000 1.336 92 Q HN 0.297 8.605 8.270 0.064 0.000 0.410 93 T N -4.198 110.320 114.554 -0.061 0.000 2.908 93 T HA 0.203 4.479 4.350 -0.124 0.000 0.290 93 T C 0.136 174.634 174.700 -0.336 0.000 1.034 93 T CA -1.599 60.374 62.100 -0.210 0.000 1.010 93 T CB 1.705 70.401 68.868 -0.286 0.000 1.068 93 T HN -0.556 7.613 8.240 -0.034 0.051 0.481 94 Q N 1.735 121.387 119.800 -0.247 0.000 2.380 94 Q HA -0.349 3.954 4.340 -0.063 0.000 0.338 94 Q C -0.796 175.005 176.000 -0.332 0.000 1.193 94 Q CA 2.096 57.788 55.803 -0.185 0.000 1.023 94 Q CB 0.402 29.056 28.738 -0.139 0.000 1.252 94 Q HN 0.230 8.390 8.270 -0.184 0.000 0.422 95 F N -1.998 117.944 119.950 -0.015 0.000 3.052 95 F HA 0.034 4.566 4.527 0.008 0.000 0.323 95 F C -1.796 174.001 175.800 -0.006 0.000 1.178 95 F CA -1.053 56.946 58.000 -0.002 0.000 0.892 95 F CB 3.594 42.585 39.000 -0.016 0.000 1.416 95 F HN -0.164 8.060 8.300 0.096 0.133 0.488 96 Y N -0.348 120.095 120.300 0.237 0.000 2.316 96 Y HA -0.022 4.594 4.550 0.109 0.000 0.331 96 Y C -1.082 174.862 175.900 0.074 0.000 1.083 96 Y CA 1.100 59.264 58.100 0.107 0.000 1.206 96 Y CB 1.081 39.574 38.460 0.056 0.000 1.195 96 Y HN -0.135 8.461 8.280 0.527 0.000 0.497 97 V N 5.540 125.589 119.914 0.224 0.000 2.495 97 V HA 0.671 5.000 4.120 0.187 -0.097 0.298 97 V C -1.538 174.693 176.094 0.229 0.000 1.031 97 V CA -1.192 61.223 62.300 0.192 0.000 0.871 97 V CB 2.808 34.709 31.823 0.130 0.000 0.988 97 V HN 1.260 9.418 8.190 0.130 0.111 0.432 98 I N 5.768 126.482 120.570 0.240 0.000 2.466 98 I HA 0.434 4.745 4.170 0.235 0.000 0.289 98 I C -1.002 175.264 176.117 0.249 0.000 1.026 98 I CA -3.261 58.197 61.300 0.265 0.000 1.078 98 I CB 0.775 38.978 38.000 0.338 0.000 1.249 98 I HN 0.046 8.270 8.210 0.233 0.125 0.429 99 E N 7.211 127.516 120.200 0.174 0.000 2.242 99 E HA 0.329 4.802 4.350 0.008 -0.119 0.275 99 E C -1.246 175.449 176.600 0.158 0.000 1.002 99 E CA -1.134 55.312 56.400 0.077 0.000 0.841 99 E CB 3.207 32.917 29.700 0.017 0.000 1.109 99 E HN 1.044 9.368 8.360 0.158 0.131 0.394 100 F N 1.564 121.568 119.950 0.090 0.000 2.685 100 F HA 0.456 5.114 4.527 0.043 -0.105 0.315 100 F C -3.117 172.704 175.800 0.034 0.000 1.126 100 F CA -1.991 56.041 58.000 0.054 0.000 0.950 100 F CB 3.444 42.477 39.000 0.055 0.000 1.360 100 F HN 0.308 8.300 8.300 -0.514 0.000 0.469 101 K N -3.157 117.482 120.400 0.398 0.000 2.477 101 K HA 0.399 4.844 4.320 0.207 0.000 0.255 101 K C -2.257 174.489 176.600 0.245 0.000 0.952 101 K CA -1.600 54.835 56.287 0.247 0.000 0.826 101 K CB 3.687 36.244 32.500 0.095 0.000 1.331 101 K HN 0.377 8.845 8.250 0.363 0.000 0.437 102 C N 3.414 122.820 119.300 0.177 0.000 2.256 102 C HA 0.169 4.677 4.460 0.079 0.000 0.333 102 C C -0.044 174.980 174.990 0.056 0.000 1.183 102 C CA -0.717 58.360 59.018 0.099 0.000 1.692 102 C CB 0.244 28.037 27.740 0.087 0.000 2.274 102 C HN 0.222 8.545 8.230 0.155 0.000 0.509 103 L N 0.000 121.244 121.223 0.036 0.000 2.949 103 L HA 0.000 4.355 4.340 0.025 0.000 0.249 103 L CA 0.000 54.853 54.840 0.021 0.000 0.813 103 L CB 0.000 42.064 42.059 0.008 0.000 0.961 103 L HN 0.000 8.247 8.230 0.029 0.000 0.502