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 2kb1_1_A DATA FIRST_RESID 1 DATA SEQUENCE SADHEREAQK AEEELQKVLE EASKKAVEAE RGAPGAALIS YPDAIWWSVE DATA SEQUENCE TATTVGYGDR YPVTEEGRKV AEQVMKAGIE VFALVTAALA TDFVRREEER DATA SEQUENCE RGH 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 S HA 0.000 4.482 4.470 0.020 0.000 0.327 1 S C 0.000 174.627 174.600 0.045 0.000 1.055 1 S CA 0.000 58.214 58.200 0.024 0.000 1.107 1 S CB 0.000 63.212 63.200 0.020 0.000 0.593 2 A N 2.196 125.060 122.820 0.074 0.000 2.445 2 A HA 0.163 4.572 4.320 0.148 0.000 0.242 2 A C 0.466 178.148 177.584 0.164 0.000 1.075 2 A CA -0.245 51.892 52.037 0.167 0.000 0.777 2 A CB 0.913 20.042 19.000 0.215 0.000 1.013 2 A HN 0.057 8.241 8.150 0.056 0.000 0.493 3 D N -0.547 119.911 120.400 0.097 0.000 2.350 3 D HA -0.260 4.349 4.640 -0.053 0.000 0.216 3 D C 0.662 176.859 176.300 -0.171 0.000 0.968 3 D CA 2.356 56.290 54.000 -0.110 0.000 0.894 3 D CB 0.319 40.974 40.800 -0.242 0.000 0.909 3 D HN 0.508 8.958 8.370 0.133 0.000 0.520 4 H N -2.727 116.335 119.070 -0.014 0.000 2.415 4 H HA 0.080 4.629 4.556 -0.012 0.000 0.297 4 H C 1.937 177.258 175.328 -0.012 0.000 1.048 4 H CA 2.108 58.149 56.048 -0.012 0.000 1.365 4 H CB -0.689 29.066 29.762 -0.012 0.000 1.421 4 H HN -0.018 8.580 8.280 0.629 0.060 0.533 5 E N -0.025 120.264 120.200 0.149 0.000 2.072 5 E HA -0.278 4.109 4.350 0.062 0.000 0.191 5 E C 2.300 178.921 176.600 0.034 0.000 0.985 5 E CA 3.207 59.649 56.400 0.070 0.000 0.801 5 E CB -0.560 29.172 29.700 0.053 0.000 0.750 5 E HN -0.416 7.971 8.360 0.204 0.095 0.452 6 R N -2.638 117.876 120.500 0.024 0.000 2.092 6 R HA -0.190 4.150 4.340 -0.000 0.000 0.231 6 R C 2.059 178.353 176.300 -0.011 0.000 1.119 6 R CA 2.921 59.021 56.100 0.001 0.000 0.970 6 R CB -0.568 29.727 30.300 -0.007 0.000 0.864 6 R HN -0.639 7.652 8.270 0.035 0.000 0.440 7 E N 0.491 120.682 120.200 -0.014 0.000 2.072 7 E HA -0.252 4.079 4.350 -0.031 0.000 0.191 7 E C 1.996 178.586 176.600 -0.018 0.000 0.985 7 E CA 2.515 58.901 56.400 -0.024 0.000 0.801 7 E CB -0.095 29.582 29.700 -0.038 0.000 0.750 7 E HN -0.668 7.687 8.360 -0.010 0.000 0.452 8 A N -0.715 122.105 122.820 0.000 0.000 1.930 8 A HA -0.324 3.983 4.320 -0.021 0.000 0.217 8 A C 1.678 179.242 177.584 -0.034 0.000 1.175 8 A CA 3.063 55.094 52.037 -0.010 0.000 0.627 8 A CB -0.603 18.407 19.000 0.017 0.000 0.815 8 A HN 0.211 8.265 8.150 0.020 0.108 0.443 9 Q N -1.234 118.553 119.800 -0.022 0.000 2.124 9 Q HA -0.332 3.986 4.340 -0.037 0.000 0.202 9 Q C 2.086 178.059 176.000 -0.045 0.000 0.977 9 Q CA 3.120 58.905 55.803 -0.031 0.000 0.850 9 Q CB -0.151 28.577 28.738 -0.017 0.000 0.901 9 Q HN -0.004 8.173 8.270 -0.008 0.088 0.429 10 K N -0.362 120.014 120.400 -0.040 0.000 2.097 10 K HA -0.312 3.984 4.320 -0.039 0.000 0.206 10 K C 2.023 178.586 176.600 -0.061 0.000 1.049 10 K CA 3.015 59.276 56.287 -0.043 0.000 0.933 10 K CB -0.146 32.333 32.500 -0.036 0.000 0.717 10 K HN -0.479 7.744 8.250 -0.032 0.009 0.442 11 A N -1.618 121.159 122.820 -0.073 0.000 1.940 11 A HA -0.220 4.049 4.320 -0.085 0.000 0.219 11 A C 1.883 179.380 177.584 -0.146 0.000 1.176 11 A CA 2.880 54.856 52.037 -0.101 0.000 0.631 11 A CB -0.678 18.259 19.000 -0.106 0.000 0.814 11 A HN -0.563 7.452 8.150 -0.062 0.098 0.446 12 E N -2.361 117.747 120.200 -0.154 0.000 2.110 12 E HA -0.401 3.775 4.350 -0.290 0.000 0.193 12 E C 2.181 178.702 176.600 -0.133 0.000 0.988 12 E CA 3.126 59.414 56.400 -0.187 0.000 0.804 12 E CB -0.417 29.199 29.700 -0.141 0.000 0.745 12 E HN -0.392 7.780 8.360 -0.123 0.114 0.458 13 E N -1.308 118.838 120.200 -0.090 0.000 2.153 13 E HA -0.330 3.985 4.350 -0.059 0.000 0.194 13 E C 1.946 178.507 176.600 -0.064 0.000 0.988 13 E CA 3.016 59.378 56.400 -0.064 0.000 0.811 13 E CB -0.184 29.489 29.700 -0.045 0.000 0.746 13 E HN -0.605 7.606 8.360 -0.082 0.100 0.466 14 E N -0.762 119.393 120.200 -0.074 0.000 2.110 14 E HA -0.272 4.050 4.350 -0.047 0.000 0.193 14 E C 2.153 178.709 176.600 -0.073 0.000 0.988 14 E CA 2.531 58.892 56.400 -0.064 0.000 0.804 14 E CB -0.416 29.244 29.700 -0.066 0.000 0.745 14 E HN -0.792 7.398 8.360 -0.083 0.120 0.458 15 L N -0.492 120.666 121.223 -0.109 0.000 2.046 15 L HA -0.374 3.909 4.340 -0.095 0.000 0.208 15 L C 1.819 178.643 176.870 -0.077 0.000 1.077 15 L CA 3.103 57.876 54.840 -0.112 0.000 0.747 15 L CB -0.208 41.740 42.059 -0.186 0.000 0.896 15 L HN -0.642 7.398 8.230 -0.135 0.108 0.432 16 Q N -2.210 117.548 119.800 -0.070 0.000 2.170 16 Q HA -0.466 3.842 4.340 -0.052 0.000 0.203 16 Q C 2.276 178.260 176.000 -0.027 0.000 0.976 16 Q CA 3.208 58.982 55.803 -0.048 0.000 0.858 16 Q CB -0.418 28.295 28.738 -0.041 0.000 0.907 16 Q HN -0.541 7.680 8.270 -0.081 0.000 0.433 17 K N 0.355 120.740 120.400 -0.026 0.000 2.057 17 K HA -0.297 4.022 4.320 -0.001 0.000 0.207 17 K C 2.296 178.895 176.600 -0.001 0.000 1.049 17 K CA 3.233 59.514 56.287 -0.010 0.000 0.931 17 K CB -0.163 32.330 32.500 -0.012 0.000 0.714 17 K HN -0.711 7.401 8.250 -0.037 0.116 0.440 18 V N -0.595 119.313 119.914 -0.010 0.000 2.343 18 V HA -0.461 3.666 4.120 0.012 0.000 0.247 18 V C 2.054 178.154 176.094 0.010 0.000 1.051 18 V CA 4.052 66.352 62.300 0.001 0.000 1.036 18 V CB -0.031 31.785 31.823 -0.011 0.000 0.654 18 V HN -0.736 7.439 8.190 -0.024 0.000 0.451 19 L N -1.011 120.206 121.223 -0.011 0.000 2.042 19 L HA -0.494 3.831 4.340 -0.024 0.000 0.210 19 L C 2.250 179.145 176.870 0.041 0.000 1.076 19 L CA 3.365 58.199 54.840 -0.010 0.000 0.749 19 L CB -0.891 41.140 42.059 -0.046 0.000 0.893 19 L HN -0.730 7.485 8.230 -0.026 0.000 0.432 20 E N -1.008 119.214 120.200 0.038 0.000 2.058 20 E HA -0.367 4.029 4.350 0.075 0.000 0.194 20 E C 3.055 179.699 176.600 0.073 0.000 0.997 20 E CA 3.008 59.444 56.400 0.060 0.000 0.801 20 E CB -0.763 28.964 29.700 0.045 0.000 0.746 20 E HN -0.364 8.002 8.360 0.019 0.005 0.450 21 E N -0.626 119.610 120.200 0.060 0.000 2.106 21 E HA -0.271 4.117 4.350 0.062 0.000 0.192 21 E C 2.291 178.943 176.600 0.087 0.000 0.984 21 E CA 2.474 58.912 56.400 0.063 0.000 0.806 21 E CB -0.127 29.601 29.700 0.047 0.000 0.750 21 E HN -0.547 7.840 8.360 0.045 0.000 0.458 22 A N -0.556 122.330 122.820 0.110 0.000 1.898 22 A HA -0.232 4.194 4.320 0.176 0.000 0.216 22 A C 2.437 180.176 177.584 0.258 0.000 1.181 22 A CA 3.090 55.243 52.037 0.193 0.000 0.620 22 A CB -0.684 18.435 19.000 0.199 0.000 0.819 22 A HN 0.581 8.594 8.150 0.085 0.189 0.442 23 S N -2.311 113.519 115.700 0.217 0.000 2.387 23 S HA -0.321 4.348 4.470 0.331 0.000 0.230 23 S C 1.751 176.412 174.600 0.101 0.000 1.035 23 S CA 3.456 61.785 58.200 0.215 0.000 1.014 23 S CB -0.429 62.878 63.200 0.178 0.000 0.836 23 S HN 0.446 8.741 8.310 0.163 0.113 0.466 24 K N 1.122 121.571 120.400 0.082 0.000 1.997 24 K HA -0.200 4.124 4.320 0.007 0.000 0.212 24 K C 1.952 178.541 176.600 -0.018 0.000 1.033 24 K CA 2.521 58.829 56.287 0.034 0.000 0.950 24 K CB -0.117 32.427 32.500 0.073 0.000 0.751 24 K HN -0.938 7.263 8.250 0.102 0.111 0.444 25 K N -1.258 119.150 120.400 0.014 0.000 2.163 25 K HA -0.397 3.914 4.320 -0.015 0.000 0.210 25 K C 2.354 178.914 176.600 -0.067 0.000 1.048 25 K CA 2.818 59.099 56.287 -0.010 0.000 0.928 25 K CB -0.802 31.711 32.500 0.022 0.000 0.716 25 K HN -0.438 7.837 8.250 0.042 0.000 0.459 26 A N -0.966 121.807 122.820 -0.078 0.000 1.933 26 A HA -0.275 3.888 4.320 -0.263 0.000 0.218 26 A C 1.963 179.370 177.584 -0.296 0.000 1.175 26 A CA 3.118 55.009 52.037 -0.243 0.000 0.628 26 A CB -0.618 18.166 19.000 -0.360 0.000 0.814 26 A HN 0.124 8.247 8.150 0.002 0.028 0.444 27 V N -2.716 117.030 119.914 -0.279 0.000 2.295 27 V HA -0.456 3.440 4.120 -0.372 0.000 0.246 27 V C 1.534 177.478 176.094 -0.251 0.000 1.049 27 V CA 3.662 65.743 62.300 -0.364 0.000 1.024 27 V CB -1.399 30.024 31.823 -0.666 0.000 0.648 27 V HN 0.399 8.341 8.190 -0.228 0.111 0.447 28 E N 1.287 121.384 120.200 -0.171 0.000 2.072 28 E HA -0.335 3.965 4.350 -0.083 0.000 0.190 28 E C 1.229 177.767 176.600 -0.104 0.000 0.982 28 E CA 2.470 58.811 56.400 -0.098 0.000 0.803 28 E CB -0.227 29.445 29.700 -0.047 0.000 0.755 28 E HN -0.810 7.453 8.360 -0.162 0.000 0.453 29 A N -2.155 120.593 122.820 -0.120 0.000 1.978 29 A HA -0.225 4.044 4.320 -0.085 0.000 0.220 29 A C 2.155 179.648 177.584 -0.151 0.000 1.170 29 A CA 2.734 54.700 52.037 -0.118 0.000 0.636 29 A CB 0.044 18.972 19.000 -0.121 0.000 0.810 29 A HN 0.291 8.250 8.150 -0.125 0.116 0.448 30 E N -4.543 115.537 120.200 -0.200 0.000 2.251 30 E HA 0.020 4.243 4.350 -0.212 0.000 0.194 30 E C 0.714 177.215 176.600 -0.165 0.000 0.964 30 E CA 0.363 56.631 56.400 -0.220 0.000 0.868 30 E CB 0.858 30.373 29.700 -0.307 0.000 0.828 30 E HN -0.330 7.780 8.360 -0.218 0.119 0.481 31 R N 1.394 121.806 120.500 -0.146 0.000 2.351 31 R HA -0.227 4.055 4.340 -0.096 0.000 0.321 31 R C 0.019 176.278 176.300 -0.068 0.000 1.182 31 R CA 0.250 56.291 56.100 -0.100 0.000 1.011 31 R CB -1.434 28.814 30.300 -0.087 0.000 1.048 31 R HN 0.292 8.263 8.270 -0.165 0.200 0.490 32 G N 4.109 112.873 108.800 -0.061 0.000 2.296 32 G HA2 -0.256 3.684 3.960 -0.033 0.000 0.188 32 G HA3 -0.256 3.681 3.960 -0.038 0.000 0.188 32 G C -1.143 173.729 174.900 -0.047 0.000 1.000 32 G CA -0.535 44.539 45.100 -0.043 0.000 0.672 32 G HN -0.324 7.925 8.290 -0.069 0.000 0.483 33 A N 2.526 125.307 122.820 -0.066 0.000 2.293 33 A HA 0.455 4.937 4.320 -0.049 -0.191 0.302 33 A C -2.389 175.159 177.584 -0.060 0.000 1.119 33 A CA -2.645 49.354 52.037 -0.064 0.000 0.823 33 A CB 0.238 19.187 19.000 -0.085 0.000 1.097 33 A HN -0.533 7.509 8.150 -0.083 0.058 0.491 34 P HA 0.021 4.425 4.420 -0.027 0.000 0.275 34 P C 0.350 177.632 177.300 -0.031 0.000 1.227 34 P CA 0.450 63.532 63.100 -0.029 0.000 0.781 34 P CB 1.034 32.725 31.700 -0.015 0.000 0.906 35 G N 0.525 109.317 108.800 -0.014 0.000 2.162 35 G HA2 -0.290 3.699 3.960 0.048 0.000 0.260 35 G HA3 -0.290 3.694 3.960 0.041 0.000 0.260 35 G C -0.531 174.332 174.900 -0.061 0.000 0.976 35 G CA -0.301 44.807 45.100 0.015 0.000 0.655 35 G HN 0.344 8.628 8.290 -0.010 0.000 0.533 36 A N -0.487 122.264 122.820 -0.114 0.000 2.445 36 A HA -0.006 4.232 4.320 -0.328 -0.114 0.242 36 A C -1.038 176.441 177.584 -0.177 0.000 1.075 36 A CA 0.181 52.092 52.037 -0.208 0.000 0.777 36 A CB 0.841 19.739 19.000 -0.171 0.000 1.013 36 A HN -0.726 7.306 8.150 -0.082 0.069 0.493 37 A N 2.818 125.480 122.820 -0.262 0.000 2.665 37 A HA 0.287 4.565 4.320 -0.070 0.000 0.268 37 A C -0.671 176.822 177.584 -0.152 0.000 1.044 37 A CA 0.220 52.176 52.037 -0.134 0.000 0.993 37 A CB 1.413 20.415 19.000 0.003 0.000 1.229 37 A HN 0.241 8.358 8.150 -0.394 -0.203 0.576 38 L N -0.564 120.512 121.223 -0.244 0.000 2.051 38 L HA -0.179 4.041 4.340 -0.201 0.000 0.202 38 L C -0.482 176.284 176.870 -0.173 0.000 1.097 38 L CA 1.567 56.258 54.840 -0.249 0.000 0.762 38 L CB 0.489 42.299 42.059 -0.416 0.000 0.913 38 L HN -0.896 7.303 8.230 -0.291 -0.144 0.447 39 I N -9.100 111.355 120.570 -0.192 0.000 3.954 39 I HA -0.522 3.539 4.170 -0.183 0.000 0.139 39 I C -1.425 174.618 176.117 -0.124 0.000 1.037 39 I CA 1.042 62.254 61.300 -0.148 0.000 2.657 39 I CB -0.661 37.290 38.000 -0.081 0.000 1.390 39 I HN -0.368 7.704 8.210 -0.230 0.000 0.364 40 S N -3.719 111.953 115.700 -0.047 0.000 3.223 40 S HA -0.205 4.332 4.470 0.113 0.000 0.856 40 S C -0.307 174.287 174.600 -0.010 0.000 1.073 40 S CA 0.955 59.172 58.200 0.029 0.000 1.177 40 S CB 0.581 63.793 63.200 0.019 0.000 0.847 40 S HN -0.104 8.196 8.310 -0.017 0.000 0.266 41 Y N 3.871 124.174 120.300 0.005 0.000 2.153 41 Y HA -0.175 4.392 4.550 0.028 0.000 0.289 41 Y C 0.458 176.386 175.900 0.045 0.000 1.119 41 Y CA 4.253 62.367 58.100 0.024 0.000 1.116 41 Y CB -1.449 37.021 38.460 0.017 0.000 1.004 41 Y HN 0.235 8.756 8.280 0.401 0.000 0.501 42 P HA -0.101 4.391 4.420 0.119 0.000 0.222 42 P C 0.416 177.762 177.300 0.077 0.000 1.147 42 P CA 2.288 65.444 63.100 0.093 0.000 0.790 42 P CB -0.685 31.024 31.700 0.015 0.000 0.780 43 D N -2.450 117.999 120.400 0.083 0.000 2.305 43 D HA -0.022 4.684 4.640 0.111 0.000 0.206 43 D C 1.242 177.667 176.300 0.209 0.000 0.974 43 D CA 2.069 56.139 54.000 0.116 0.000 0.871 43 D CB -0.951 39.888 40.800 0.064 0.000 0.947 43 D HN 0.394 8.761 8.370 0.077 0.049 0.516 44 A N 0.590 123.493 122.820 0.139 0.000 1.930 44 A HA -0.258 4.147 4.320 0.142 0.000 0.217 44 A C 1.545 179.337 177.584 0.346 0.000 1.175 44 A CA 3.013 55.147 52.037 0.160 0.000 0.627 44 A CB -0.360 18.624 19.000 -0.026 0.000 0.815 44 A HN -0.510 7.573 8.150 0.082 0.116 0.443 45 I N -1.884 118.872 120.570 0.310 0.000 2.226 45 I HA -0.293 4.042 4.170 0.276 0.000 0.245 45 I C 0.513 176.869 176.117 0.398 0.000 1.100 45 I CA 2.008 63.509 61.300 0.335 0.000 1.374 45 I CB -0.261 37.938 38.000 0.333 0.000 1.057 45 I HN -0.868 7.495 8.210 0.256 0.000 0.413 46 W N -1.642 119.738 121.300 0.134 0.000 2.358 46 W HA -0.381 4.321 4.660 0.070 0.000 0.303 46 W C 1.016 177.611 176.519 0.127 0.000 1.208 46 W CA 1.437 58.848 57.345 0.109 0.000 1.274 46 W CB 0.908 30.430 29.460 0.105 0.000 1.138 46 W HN -0.899 7.660 8.180 0.633 0.000 0.515 47 W N -1.103 120.316 121.300 0.199 0.000 2.358 47 W HA -0.307 4.410 4.660 0.096 0.000 0.303 47 W C 1.083 177.626 176.519 0.040 0.000 1.208 47 W CA 1.910 59.313 57.345 0.096 0.000 1.274 47 W CB 0.584 30.088 29.460 0.074 0.000 1.138 47 W HN -0.623 7.909 8.180 0.586 0.000 0.515 48 S N -0.974 114.695 115.700 -0.052 0.000 4.175 48 S HA -0.085 3.728 4.470 -1.096 0.000 0.193 48 S C -0.165 174.252 174.600 -0.306 0.000 1.373 48 S CA 0.820 58.774 58.200 -0.409 0.000 0.908 48 S CB -1.256 61.962 63.200 0.029 0.000 1.547 48 S HN -0.412 8.054 8.310 0.394 0.081 0.440 49 V N 1.901 121.575 119.914 -0.400 0.000 5.573 49 V HA -0.016 3.961 4.120 -0.238 0.000 0.108 49 V C 0.100 176.036 176.094 -0.263 0.000 1.080 49 V CA 1.637 63.759 62.300 -0.297 0.000 1.086 49 V CB 1.118 32.730 31.823 -0.351 0.000 1.574 49 V HN 0.045 7.847 8.190 -0.560 0.052 0.634 50 E N 0.200 120.247 120.200 -0.254 0.000 2.265 50 E HA -0.369 3.893 4.350 -0.146 0.000 0.196 50 E C 1.791 178.282 176.600 -0.183 0.000 0.996 50 E CA 2.959 59.253 56.400 -0.177 0.000 0.832 50 E CB -0.577 29.052 29.700 -0.118 0.000 0.756 50 E HN 0.290 8.486 8.360 -0.274 0.000 0.491 51 T N 0.509 114.878 114.554 -0.309 0.000 2.777 51 T HA -0.287 4.063 4.350 -0.186 -0.112 0.266 51 T C 1.270 175.856 174.700 -0.191 0.000 1.040 51 T CA 3.007 64.924 62.100 -0.305 0.000 1.141 51 T CB -0.059 68.427 68.868 -0.638 0.000 0.868 51 T HN -0.633 7.305 8.240 -0.427 0.046 0.444 52 A N 0.373 123.077 122.820 -0.192 0.000 1.865 52 A HA -0.218 4.060 4.320 -0.070 0.000 0.217 52 A C 1.208 178.804 177.584 0.020 0.000 1.191 52 A CA 2.792 54.784 52.037 -0.075 0.000 0.623 52 A CB -0.664 18.298 19.000 -0.064 0.000 0.826 52 A HN -0.654 7.252 8.150 -0.265 0.086 0.444 53 T N -3.045 111.517 114.554 0.013 0.000 3.609 53 T HA -0.161 4.239 4.350 0.084 0.000 0.245 53 T C -0.402 174.242 174.700 -0.094 0.000 0.980 53 T CA -0.811 61.284 62.100 -0.007 0.000 0.940 53 T CB -1.570 67.263 68.868 -0.057 0.000 1.105 53 T HN -0.570 7.648 8.240 -0.037 0.000 0.627 54 T N -1.733 112.788 114.554 -0.055 0.000 14.059 54 T HA -0.564 3.804 4.350 -0.028 -0.035 0.419 54 T C 0.531 175.198 174.700 -0.055 0.000 1.441 54 T CA 1.715 63.784 62.100 -0.052 0.000 2.335 54 T CB -1.215 67.613 68.868 -0.066 0.000 2.764 54 T HN -0.347 7.727 8.240 -0.029 0.149 0.317 55 V N 0.305 120.176 119.914 -0.071 0.000 0.489 55 V HA -0.545 3.487 4.120 -0.146 0.000 0.092 55 V C 0.789 176.909 176.094 0.043 0.000 2.367 55 V CA 2.226 64.477 62.300 -0.083 0.000 3.630 55 V CB -1.174 30.590 31.823 -0.099 0.000 0.914 55 V HN 0.231 8.369 8.190 -0.086 0.000 0.957 56 G N -1.184 107.676 108.800 0.100 0.000 2.179 56 G HA2 -0.353 3.685 3.960 0.130 0.000 0.260 56 G HA3 -0.353 3.724 3.960 0.196 0.000 0.260 56 G C -0.039 175.053 174.900 0.320 0.000 0.977 56 G CA 0.553 45.765 45.100 0.187 0.000 0.641 56 G HN 0.142 8.360 8.290 0.039 0.095 0.533 57 Y N -0.321 119.985 120.300 0.009 0.000 2.676 57 Y HA 0.076 4.658 4.550 0.053 0.000 0.331 57 Y C 0.711 176.639 175.900 0.047 0.000 1.128 57 Y CA -1.752 56.367 58.100 0.031 0.000 1.360 57 Y CB -1.126 37.340 38.460 0.011 0.000 1.176 57 Y HN -0.188 8.207 8.280 0.330 0.083 0.518 58 G N -1.369 107.533 108.800 0.169 0.000 2.591 58 G HA2 -0.317 3.697 3.960 -0.045 0.000 0.218 58 G HA3 -0.317 3.746 3.960 0.172 0.000 0.218 58 G C -0.722 174.350 174.900 0.286 0.000 1.113 58 G CA 0.455 45.632 45.100 0.129 0.000 0.740 58 G HN 0.061 8.338 8.290 0.175 0.118 0.569 59 D N -4.690 115.836 120.400 0.210 0.000 3.028 59 D HA -0.329 4.364 4.640 0.088 0.000 0.207 59 D C -1.218 175.222 176.300 0.232 0.000 1.100 59 D CA 1.529 55.638 54.000 0.182 0.000 0.995 59 D CB -0.464 40.461 40.800 0.208 0.000 1.108 59 D HN 0.357 8.704 8.370 0.150 0.114 0.421 60 R N -3.731 116.956 120.500 0.311 0.000 3.132 60 R HA 0.244 4.786 4.340 0.337 0.000 0.257 60 R C -2.205 174.336 176.300 0.402 0.000 1.203 60 R CA -0.956 55.328 56.100 0.308 0.000 1.008 60 R CB 3.558 33.927 30.300 0.115 0.000 1.378 60 R HN -0.367 8.039 8.270 0.342 0.070 0.448 61 Y N -4.040 116.274 120.300 0.023 0.000 2.265 61 Y HA 0.358 4.956 4.550 0.080 0.000 0.324 61 Y C -2.773 173.111 175.900 -0.027 0.000 1.197 61 Y CA -2.673 55.443 58.100 0.026 0.000 1.318 61 Y CB -0.642 37.824 38.460 0.011 0.000 1.223 61 Y HN 0.105 8.287 8.280 -0.165 0.000 0.419 62 P HA 0.108 4.501 4.420 -0.383 -0.203 0.272 62 P C -1.743 175.485 177.300 -0.119 0.000 1.223 62 P CA -0.609 62.353 63.100 -0.230 0.000 0.784 62 P CB 1.300 32.919 31.700 -0.136 0.000 0.923 63 V N 0.279 120.110 119.914 -0.139 0.000 5.633 63 V HA -0.078 4.046 4.120 0.007 0.000 0.273 63 V C -0.834 175.245 176.094 -0.024 0.000 1.423 63 V CA -0.637 61.633 62.300 -0.049 0.000 0.638 63 V CB 1.428 33.214 31.823 -0.061 0.000 1.323 63 V HN -0.455 7.792 8.190 -0.198 -0.176 0.370 64 T N -1.419 113.124 114.554 -0.019 0.000 3.056 64 T HA -0.060 4.289 4.350 -0.002 0.000 0.241 64 T C 1.465 176.153 174.700 -0.020 0.000 1.006 64 T CA 2.750 64.844 62.100 -0.009 0.000 1.115 64 T CB 0.385 69.254 68.868 0.000 0.000 0.939 64 T HN 0.091 8.226 8.240 -0.021 0.093 0.462 65 E N 2.729 122.912 120.200 -0.029 0.000 2.085 65 E HA -0.353 3.983 4.350 -0.022 0.000 0.194 65 E C 1.536 178.111 176.600 -0.043 0.000 0.994 65 E CA 3.205 59.586 56.400 -0.032 0.000 0.801 65 E CB -0.334 29.345 29.700 -0.036 0.000 0.743 65 E HN 0.170 8.513 8.360 -0.030 0.000 0.453 66 E N -1.668 118.494 120.200 -0.064 0.000 2.428 66 E HA -0.213 4.168 4.350 -0.079 -0.078 0.199 66 E C 0.011 176.580 176.600 -0.051 0.000 1.172 66 E CA -1.330 55.022 56.400 -0.081 0.000 0.941 66 E CB -2.671 26.948 29.700 -0.136 0.000 1.001 66 E HN 0.052 8.362 8.360 -0.072 0.007 0.501 67 G N 0.317 109.100 108.800 -0.029 0.000 2.334 67 G HA2 -0.473 3.530 3.960 -0.004 0.000 0.279 67 G HA3 -0.473 3.484 3.960 -0.006 0.000 0.279 67 G C 0.269 175.171 174.900 0.003 0.000 0.918 67 G CA 0.546 45.641 45.100 -0.009 0.000 1.314 67 G HN 0.265 8.333 8.290 -0.029 0.204 0.463 68 R N 0.850 121.354 120.500 0.006 0.000 2.312 68 R HA -0.593 3.813 4.340 0.026 -0.050 0.270 68 R C 1.305 177.634 176.300 0.048 0.000 1.165 68 R CA 3.125 59.242 56.100 0.028 0.000 1.006 68 R CB -0.286 30.033 30.300 0.033 0.000 0.893 68 R HN -0.057 8.234 8.270 -0.001 -0.021 0.479 69 K N -2.792 117.630 120.400 0.037 0.000 2.366 69 K HA -0.298 4.049 4.320 0.046 0.000 0.202 69 K C 2.503 179.139 176.600 0.060 0.000 1.045 69 K CA 2.459 58.772 56.287 0.043 0.000 0.934 69 K CB -1.222 31.297 32.500 0.030 0.000 0.746 69 K HN -0.082 8.134 8.250 0.026 0.049 0.470 70 V N 0.126 120.078 119.914 0.064 0.000 2.295 70 V HA -0.460 3.710 4.120 0.084 0.000 0.246 70 V C 1.748 177.949 176.094 0.178 0.000 1.049 70 V CA 4.330 66.688 62.300 0.097 0.000 1.024 70 V CB -0.414 31.443 31.823 0.058 0.000 0.648 70 V HN 0.694 8.713 8.190 0.043 0.196 0.447 71 A N -1.575 121.368 122.820 0.205 0.000 1.903 71 A HA -0.229 4.294 4.320 0.339 0.000 0.213 71 A C 1.570 179.235 177.584 0.135 0.000 1.185 71 A CA 3.130 55.324 52.037 0.261 0.000 0.628 71 A CB -0.664 18.531 19.000 0.325 0.000 0.830 71 A HN -0.052 8.107 8.150 0.154 0.083 0.446 72 E N -0.740 119.522 120.200 0.103 0.000 2.070 72 E HA -0.431 3.959 4.350 0.066 0.000 0.197 72 E C 1.892 178.525 176.600 0.056 0.000 1.004 72 E CA 3.474 59.916 56.400 0.069 0.000 0.805 72 E CB -0.352 29.381 29.700 0.056 0.000 0.744 72 E HN -0.313 8.110 8.360 0.105 0.000 0.451 73 Q N -1.509 118.325 119.800 0.057 0.000 2.084 73 Q HA -0.268 4.094 4.340 0.036 0.000 0.202 73 Q C 2.503 178.526 176.000 0.038 0.000 0.978 73 Q CA 3.163 58.993 55.803 0.044 0.000 0.844 73 Q CB -0.182 28.582 28.738 0.045 0.000 0.898 73 Q HN -0.305 7.894 8.270 0.066 0.111 0.426 74 V N 0.453 120.395 119.914 0.047 0.000 2.295 74 V HA -0.488 3.638 4.120 0.010 0.000 0.246 74 V C 2.102 178.195 176.094 -0.002 0.000 1.049 74 V CA 4.197 66.506 62.300 0.014 0.000 1.024 74 V CB -0.272 31.548 31.823 -0.006 0.000 0.648 74 V HN -0.760 7.395 8.190 0.074 0.080 0.447 75 M N -1.411 118.194 119.600 0.009 0.000 2.117 75 M HA -0.423 4.055 4.480 -0.003 0.000 0.262 75 M C 2.340 178.658 176.300 0.030 0.000 1.065 75 M CA 3.950 59.257 55.300 0.012 0.000 1.114 75 M CB -0.200 32.412 32.600 0.020 0.000 1.361 75 M HN 0.076 8.382 8.290 0.026 0.000 0.408 76 K N -0.467 119.952 120.400 0.031 0.000 2.057 76 K HA -0.404 3.937 4.320 0.035 0.000 0.207 76 K C 1.753 178.372 176.600 0.031 0.000 1.049 76 K CA 3.271 59.577 56.287 0.032 0.000 0.931 76 K CB 0.032 32.548 32.500 0.028 0.000 0.714 76 K HN -0.132 8.136 8.250 0.031 0.000 0.440 77 A N -2.742 120.090 122.820 0.020 0.000 1.940 77 A HA -0.203 4.119 4.320 0.002 0.000 0.219 77 A C 2.047 179.635 177.584 0.006 0.000 1.176 77 A CA 3.098 55.139 52.037 0.005 0.000 0.631 77 A CB -1.047 17.949 19.000 -0.006 0.000 0.814 77 A HN -0.069 8.093 8.150 0.019 0.000 0.446 78 G N -1.900 106.925 108.800 0.043 0.000 2.408 78 G HA2 -0.248 3.725 3.960 0.022 0.000 0.217 78 G HA3 -0.248 4.015 3.960 0.197 -0.185 0.217 78 G C 1.141 176.172 174.900 0.219 0.000 1.150 78 G CA 2.095 47.269 45.100 0.125 0.000 0.776 78 G HN -0.531 7.670 8.290 0.040 0.113 0.542 79 I N 2.540 123.199 120.570 0.149 0.000 2.226 79 I HA -0.364 3.921 4.170 0.192 0.000 0.245 79 I C 2.214 178.393 176.117 0.103 0.000 1.100 79 I CA 1.800 63.182 61.300 0.138 0.000 1.374 79 I CB -1.158 36.887 38.000 0.074 0.000 1.057 79 I HN -0.928 7.252 8.210 0.101 0.091 0.413 80 E N -0.191 120.040 120.200 0.051 0.000 2.051 80 E HA -0.305 4.062 4.350 0.029 0.000 0.192 80 E C 3.063 179.660 176.600 -0.005 0.000 0.991 80 E CA 3.144 59.556 56.400 0.021 0.000 0.799 80 E CB -0.455 29.247 29.700 0.003 0.000 0.748 80 E HN -0.481 7.906 8.360 0.044 0.000 0.449 81 V N 0.345 120.224 119.914 -0.059 0.000 2.295 81 V HA -0.500 3.541 4.120 -0.132 0.000 0.246 81 V C 2.270 178.252 176.094 -0.187 0.000 1.049 81 V CA 4.399 66.595 62.300 -0.174 0.000 1.024 81 V CB 0.070 31.700 31.823 -0.322 0.000 0.648 81 V HN -0.400 7.761 8.190 -0.048 0.000 0.447 82 F N -1.704 118.237 119.950 -0.015 0.000 2.293 82 F HA -0.300 4.219 4.527 -0.013 0.000 0.300 82 F C 1.062 176.858 175.800 -0.006 0.000 1.086 82 F CA 3.118 61.110 58.000 -0.014 0.000 1.375 82 F CB -0.407 38.580 39.000 -0.021 0.000 1.045 82 F HN 0.293 8.482 8.300 0.000 0.111 0.516 83 A N -1.772 121.143 122.820 0.157 0.000 2.021 83 A HA 0.020 4.402 4.320 0.103 0.000 0.216 83 A C 1.848 179.468 177.584 0.061 0.000 1.163 83 A CA 1.354 53.449 52.037 0.096 0.000 0.676 83 A CB 0.233 19.276 19.000 0.072 0.000 0.818 83 A HN 0.199 8.210 8.150 0.138 0.222 0.453 84 L N 1.083 122.327 121.223 0.036 0.000 2.017 84 L HA -0.317 4.037 4.340 0.023 0.000 0.208 84 L C 1.667 178.555 176.870 0.030 0.000 1.073 84 L CA 3.340 58.192 54.840 0.019 0.000 0.745 84 L CB 0.265 42.318 42.059 -0.010 0.000 0.894 84 L HN 0.031 8.083 8.230 0.026 0.194 0.432 85 V N -6.379 113.553 119.914 0.030 0.000 2.828 85 V HA -0.496 3.648 4.120 0.039 0.000 0.260 85 V C 1.098 177.229 176.094 0.062 0.000 1.101 85 V CA 2.845 65.171 62.300 0.044 0.000 1.123 85 V CB -0.851 30.999 31.823 0.045 0.000 0.704 85 V HN -0.607 7.594 8.190 0.018 0.000 0.493 86 T N 2.989 117.582 114.554 0.065 0.000 2.755 86 T HA -0.558 3.831 4.350 0.065 0.000 0.266 86 T C 1.052 175.792 174.700 0.066 0.000 1.041 86 T CA 4.358 66.496 62.100 0.064 0.000 1.147 86 T CB -0.377 68.526 68.868 0.058 0.000 0.847 86 T HN -0.574 7.524 8.240 0.065 0.181 0.478 87 A N 0.070 122.933 122.820 0.072 0.000 1.865 87 A HA -0.283 4.090 4.320 0.088 0.000 0.217 87 A C 1.466 179.100 177.584 0.084 0.000 1.191 87 A CA 3.038 55.130 52.037 0.093 0.000 0.623 87 A CB -0.992 18.075 19.000 0.112 0.000 0.826 87 A HN -0.434 7.717 8.150 0.065 0.038 0.444 88 A N -2.269 120.601 122.820 0.083 0.000 2.019 88 A HA -0.260 4.034 4.320 -0.044 0.000 0.219 88 A C 1.073 178.646 177.584 -0.018 0.000 1.164 88 A CA 2.460 54.511 52.037 0.024 0.000 0.644 88 A CB -0.443 18.593 19.000 0.060 0.000 0.805 88 A HN -0.099 8.021 8.150 0.092 0.086 0.449 89 L N -3.951 117.289 121.223 0.028 0.000 2.109 89 L HA -0.165 4.488 4.340 0.029 -0.296 0.207 89 L C 2.962 179.874 176.870 0.069 0.000 1.086 89 L CA 2.134 56.998 54.840 0.041 0.000 0.760 89 L CB -1.042 41.049 42.059 0.055 0.000 0.910 89 L HN -0.650 7.477 8.230 0.047 0.131 0.437 90 A N -0.014 122.854 122.820 0.080 0.000 1.855 90 A HA -0.253 4.228 4.320 0.269 0.000 0.215 90 A C 1.744 179.365 177.584 0.062 0.000 1.191 90 A CA 3.343 55.482 52.037 0.169 0.000 0.613 90 A CB -0.752 18.338 19.000 0.150 0.000 0.829 90 A HN -0.042 8.045 8.150 0.063 0.100 0.442 91 T N -3.576 110.900 114.554 -0.129 0.000 3.118 91 T HA -0.311 3.774 4.350 -0.441 0.000 0.269 91 T C 0.953 175.455 174.700 -0.330 0.000 1.166 91 T CA 2.986 64.884 62.100 -0.336 0.000 1.073 91 T CB -0.438 68.147 68.868 -0.471 0.000 0.884 91 T HN -0.547 7.636 8.240 -0.096 0.000 0.550 92 D N 2.198 122.511 120.400 -0.145 0.000 2.095 92 D HA -0.293 4.294 4.640 -0.089 0.000 0.192 92 D C 2.496 178.749 176.300 -0.077 0.000 0.990 92 D CA 3.342 57.305 54.000 -0.061 0.000 0.836 92 D CB -0.502 40.331 40.800 0.055 0.000 0.979 92 D HN -0.537 7.576 8.370 -0.050 0.228 0.447 93 F N -1.105 118.826 119.950 -0.032 0.000 2.171 93 F HA -0.166 4.349 4.527 -0.020 0.000 0.300 93 F C 1.564 177.350 175.800 -0.023 0.000 1.090 93 F CA 2.356 60.343 58.000 -0.023 0.000 1.293 93 F CB -0.861 38.129 39.000 -0.017 0.000 1.013 93 F HN -0.841 7.699 8.300 0.400 0.000 0.486 94 V N 0.777 119.759 119.914 -1.553 0.000 2.428 94 V HA -0.579 2.957 4.120 -0.974 0.000 0.255 94 V C 1.913 177.776 176.094 -0.386 0.000 1.080 94 V CA 3.809 65.497 62.300 -1.019 0.000 1.083 94 V CB -0.786 30.512 31.823 -0.876 0.000 0.665 94 V HN -0.299 6.555 8.190 -2.227 0.000 0.461 95 R N -1.305 119.026 120.500 -0.282 0.000 2.189 95 R HA -0.339 3.926 4.340 -0.125 0.000 0.223 95 R C 1.459 177.718 176.300 -0.068 0.000 1.092 95 R CA 2.459 58.476 56.100 -0.137 0.000 0.989 95 R CB -0.251 29.985 30.300 -0.106 0.000 0.876 95 R HN -0.637 7.404 8.270 -0.329 0.031 0.457 96 R N -1.570 118.903 120.500 -0.045 0.000 2.127 96 R HA -0.253 4.095 4.340 0.013 0.000 0.238 96 R C 1.723 178.031 176.300 0.013 0.000 1.134 96 R CA 3.088 59.197 56.100 0.014 0.000 0.975 96 R CB -0.838 29.506 30.300 0.074 0.000 0.865 96 R HN 0.612 8.653 8.270 -0.073 0.185 0.447 97 E N -1.044 119.154 120.200 -0.003 0.000 2.085 97 E HA -0.334 4.030 4.350 0.023 0.000 0.194 97 E C 2.377 178.980 176.600 0.005 0.000 0.994 97 E CA 2.946 59.349 56.400 0.004 0.000 0.801 97 E CB -0.556 29.136 29.700 -0.013 0.000 0.743 97 E HN -0.444 7.878 8.360 -0.034 0.018 0.453 98 E N -1.644 118.556 120.200 -0.000 0.000 2.150 98 E HA -0.346 4.029 4.350 0.042 0.000 0.193 98 E C 1.856 178.478 176.600 0.037 0.000 0.985 98 E CA 2.523 58.941 56.400 0.030 0.000 0.814 98 E CB -0.193 29.530 29.700 0.037 0.000 0.752 98 E HN -0.600 7.649 8.360 -0.022 0.098 0.466 99 E N -0.281 119.931 120.200 0.019 0.000 2.153 99 E HA -0.302 4.058 4.350 0.017 0.000 0.194 99 E C 2.203 178.817 176.600 0.022 0.000 0.988 99 E CA 2.459 58.870 56.400 0.018 0.000 0.811 99 E CB -0.160 29.548 29.700 0.013 0.000 0.746 99 E HN -0.597 7.649 8.360 0.009 0.119 0.466 100 R N -2.642 117.872 120.500 0.024 0.000 2.073 100 R HA -0.233 4.120 4.340 0.020 0.000 0.234 100 R C 2.243 178.558 176.300 0.026 0.000 1.134 100 R CA 2.479 58.592 56.100 0.023 0.000 0.952 100 R CB 0.086 30.400 30.300 0.022 0.000 0.850 100 R HN -0.582 7.593 8.270 0.022 0.109 0.433 101 R N -4.206 116.315 120.500 0.035 0.000 2.246 101 R HA 0.083 4.445 4.340 0.035 0.000 0.199 101 R C 0.977 177.314 176.300 0.061 0.000 0.984 101 R CA -0.644 55.484 56.100 0.047 0.000 1.015 101 R CB -0.081 30.251 30.300 0.052 0.000 0.930 101 R HN -0.637 7.655 8.270 0.036 0.000 0.475 102 G N -0.941 107.891 108.800 0.054 0.000 2.153 102 G HA2 -0.462 3.512 3.960 0.022 0.000 0.252 102 G HA3 -0.462 3.513 3.960 0.025 0.000 0.252 102 G C -0.577 174.349 174.900 0.043 0.000 0.994 102 G CA 0.505 45.626 45.100 0.036 0.000 0.698 102 G HN 0.034 8.110 8.290 0.048 0.243 0.521 103 H N 0.000 119.065 119.070 -0.008 0.000 2.539 103 H HA 0.000 4.552 4.556 -0.007 0.000 0.296 103 H CA 0.000 56.042 56.048 -0.009 0.000 1.023 103 H CB 0.000 29.756 29.762 -0.009 0.000 1.292 103 H HN 0.000 8.339 8.280 0.167 0.041 0.496