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_C 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 4.414 4.470 -0.094 0.000 0.327 1 S C 0.000 174.517 174.600 -0.139 0.000 1.055 1 S CA 0.000 58.142 58.200 -0.097 0.000 1.107 1 S CB 0.000 63.144 63.200 -0.094 0.000 0.593 2 A N 1.931 124.600 122.820 -0.251 0.000 2.259 2 A HA 0.262 4.480 4.320 -0.170 0.000 0.278 2 A C -0.155 177.212 177.584 -0.362 0.000 1.107 2 A CA -1.411 50.419 52.037 -0.346 0.000 0.828 2 A CB 0.643 19.249 19.000 -0.656 0.000 1.111 2 A HN 0.263 8.571 8.150 -0.280 -0.326 0.498 3 D N -0.550 119.726 120.400 -0.207 0.000 2.104 3 D HA -0.297 4.299 4.640 -0.074 0.000 0.194 3 D C 1.598 177.843 176.300 -0.091 0.000 0.994 3 D CA 3.384 57.336 54.000 -0.080 0.000 0.830 3 D CB -0.120 40.704 40.800 0.039 0.000 0.959 3 D HN 0.503 8.813 8.370 -0.101 0.000 0.452 4 H N -2.544 116.516 119.070 -0.017 0.000 2.389 4 H HA -0.069 4.478 4.556 -0.016 0.000 0.299 4 H C 2.234 177.553 175.328 -0.015 0.000 1.081 4 H CA 2.495 58.533 56.048 -0.017 0.000 1.345 4 H CB -0.600 29.149 29.762 -0.022 0.000 1.393 4 H HN 0.043 8.274 8.280 -0.083 0.000 0.520 5 E N 0.615 120.522 120.200 -0.488 0.000 2.106 5 E HA -0.398 3.896 4.350 -0.094 0.000 0.192 5 E C 2.373 178.894 176.600 -0.132 0.000 0.984 5 E CA 3.161 59.419 56.400 -0.237 0.000 0.806 5 E CB -0.428 29.098 29.700 -0.291 0.000 0.750 5 E HN 0.288 7.881 8.360 -1.146 0.080 0.458 6 R N -2.191 118.224 120.500 -0.142 0.000 2.096 6 R HA -0.150 4.342 4.340 -0.076 -0.197 0.235 6 R C 2.753 179.020 176.300 -0.054 0.000 1.127 6 R CA 2.352 58.401 56.100 -0.084 0.000 0.968 6 R CB -0.337 29.918 30.300 -0.075 0.000 0.861 6 R HN 0.111 8.247 8.270 -0.203 0.013 0.440 7 E N -0.242 119.933 120.200 -0.041 0.000 2.077 7 E HA -0.249 4.086 4.350 -0.025 0.000 0.193 7 E C 1.877 178.461 176.600 -0.027 0.000 0.989 7 E CA 2.812 59.199 56.400 -0.022 0.000 0.800 7 E CB -0.593 29.108 29.700 0.002 0.000 0.746 7 E HN -0.647 7.588 8.360 -0.047 0.097 0.452 8 A N -0.760 122.048 122.820 -0.021 0.000 1.902 8 A HA -0.347 3.957 4.320 -0.027 0.000 0.217 8 A C 2.248 179.805 177.584 -0.045 0.000 1.181 8 A CA 3.171 55.194 52.037 -0.023 0.000 0.623 8 A CB -0.545 18.457 19.000 0.004 0.000 0.818 8 A HN -0.573 7.489 8.150 -0.018 0.078 0.443 9 Q N -1.769 118.005 119.800 -0.043 0.000 2.124 9 Q HA -0.390 3.924 4.340 -0.044 0.000 0.202 9 Q C 2.524 178.491 176.000 -0.055 0.000 0.977 9 Q CA 2.924 58.699 55.803 -0.046 0.000 0.850 9 Q CB -0.132 28.581 28.738 -0.042 0.000 0.901 9 Q HN -0.184 7.982 8.270 -0.043 0.077 0.429 10 K N -0.102 120.267 120.400 -0.051 0.000 2.057 10 K HA -0.335 3.958 4.320 -0.045 0.000 0.207 10 K C 2.111 178.671 176.600 -0.067 0.000 1.049 10 K CA 2.963 59.220 56.287 -0.050 0.000 0.931 10 K CB -0.072 32.404 32.500 -0.040 0.000 0.714 10 K HN -0.160 7.982 8.250 -0.047 0.080 0.440 11 A N -1.539 121.233 122.820 -0.080 0.000 1.933 11 A HA -0.339 3.924 4.320 -0.096 0.000 0.218 11 A C 1.909 179.392 177.584 -0.169 0.000 1.175 11 A CA 3.047 55.015 52.037 -0.114 0.000 0.628 11 A CB -0.604 18.325 19.000 -0.118 0.000 0.814 11 A HN -0.374 7.735 8.150 -0.069 0.000 0.444 12 E N -1.600 118.496 120.200 -0.172 0.000 2.110 12 E HA -0.397 3.747 4.350 -0.345 0.000 0.193 12 E C 2.697 179.213 176.600 -0.141 0.000 0.988 12 E CA 3.129 59.404 56.400 -0.207 0.000 0.804 12 E CB -0.259 29.361 29.700 -0.134 0.000 0.745 12 E HN -0.526 7.657 8.360 -0.132 0.098 0.458 13 E N -1.949 118.195 120.200 -0.093 0.000 2.153 13 E HA -0.278 4.039 4.350 -0.056 0.000 0.194 13 E C 2.526 179.087 176.600 -0.065 0.000 0.988 13 E CA 2.532 58.894 56.400 -0.064 0.000 0.811 13 E CB -0.445 29.228 29.700 -0.046 0.000 0.746 13 E HN -0.680 7.628 8.360 -0.087 0.000 0.466 14 E N -0.211 119.942 120.200 -0.078 0.000 2.110 14 E HA -0.252 4.071 4.350 -0.046 0.000 0.193 14 E C 2.284 178.839 176.600 -0.074 0.000 0.988 14 E CA 2.374 58.734 56.400 -0.066 0.000 0.804 14 E CB -0.395 29.263 29.700 -0.069 0.000 0.745 14 E HN -0.745 7.453 8.360 -0.089 0.109 0.458 15 L N -0.320 120.834 121.223 -0.115 0.000 2.046 15 L HA -0.394 3.889 4.340 -0.095 0.000 0.208 15 L C 1.686 178.516 176.870 -0.068 0.000 1.077 15 L CA 3.282 58.053 54.840 -0.114 0.000 0.747 15 L CB -0.226 41.712 42.059 -0.201 0.000 0.896 15 L HN -0.643 7.392 8.230 -0.148 0.106 0.432 16 Q N -2.225 117.538 119.800 -0.062 0.000 2.135 16 Q HA -0.459 3.858 4.340 -0.039 0.000 0.204 16 Q C 2.367 178.356 176.000 -0.018 0.000 0.981 16 Q CA 3.371 59.151 55.803 -0.037 0.000 0.856 16 Q CB -0.424 28.295 28.738 -0.032 0.000 0.902 16 Q HN -0.579 7.645 8.270 -0.076 0.000 0.425 17 K N -0.566 119.825 120.400 -0.016 0.000 2.097 17 K HA -0.279 4.048 4.320 0.011 0.000 0.206 17 K C 2.305 178.912 176.600 0.011 0.000 1.049 17 K CA 3.366 59.654 56.287 0.001 0.000 0.933 17 K CB -0.155 32.343 32.500 -0.003 0.000 0.717 17 K HN -0.712 7.425 8.250 -0.028 0.096 0.442 18 V N -1.168 118.747 119.914 0.001 0.000 2.407 18 V HA -0.478 3.657 4.120 0.025 0.000 0.248 18 V C 1.661 177.772 176.094 0.028 0.000 1.055 18 V CA 3.375 65.683 62.300 0.014 0.000 1.049 18 V CB -0.140 31.683 31.823 0.001 0.000 0.662 18 V HN -0.860 7.220 8.190 -0.015 0.101 0.455 19 L N -0.928 120.300 121.223 0.008 0.000 2.042 19 L HA -0.464 3.879 4.340 0.004 0.000 0.210 19 L C 2.097 178.999 176.870 0.053 0.000 1.076 19 L CA 3.519 58.365 54.840 0.009 0.000 0.749 19 L CB -0.961 41.081 42.059 -0.028 0.000 0.893 19 L HN -0.583 7.541 8.230 -0.008 0.102 0.432 20 E N -1.289 118.943 120.200 0.054 0.000 2.058 20 E HA -0.363 4.042 4.350 0.093 0.000 0.194 20 E C 3.010 179.674 176.600 0.106 0.000 0.997 20 E CA 2.777 59.227 56.400 0.084 0.000 0.801 20 E CB -0.905 28.840 29.700 0.075 0.000 0.746 20 E HN -0.625 7.751 8.360 0.037 0.007 0.450 21 E N -1.471 118.783 120.200 0.090 0.000 2.106 21 E HA -0.279 4.132 4.350 0.100 0.000 0.192 21 E C 2.169 178.845 176.600 0.127 0.000 0.984 21 E CA 2.191 58.649 56.400 0.097 0.000 0.806 21 E CB -0.438 29.306 29.700 0.073 0.000 0.750 21 E HN -0.792 7.531 8.360 0.070 0.079 0.458 22 A N 0.089 122.997 122.820 0.147 0.000 1.933 22 A HA -0.308 4.157 4.320 0.242 0.000 0.218 22 A C 2.202 179.979 177.584 0.322 0.000 1.175 22 A CA 3.122 55.308 52.037 0.248 0.000 0.628 22 A CB -0.619 18.519 19.000 0.231 0.000 0.814 22 A HN 0.499 8.525 8.150 0.114 0.192 0.444 23 S N -1.747 114.095 115.700 0.236 0.000 2.382 23 S HA -0.292 4.345 4.470 0.278 0.000 0.228 23 S C 1.911 176.588 174.600 0.127 0.000 1.027 23 S CA 2.933 61.241 58.200 0.179 0.000 0.991 23 S CB -0.024 63.209 63.200 0.055 0.000 0.823 23 S HN 0.327 8.638 8.310 0.176 0.105 0.469 24 K N 2.572 123.070 120.400 0.163 0.000 1.979 24 K HA -0.226 4.238 4.320 0.239 0.000 0.213 24 K C 2.246 178.906 176.600 0.101 0.000 1.036 24 K CA 2.758 59.148 56.287 0.172 0.000 0.954 24 K CB -0.032 32.564 32.500 0.161 0.000 0.743 24 K HN -0.852 7.387 8.250 0.164 0.109 0.443 25 K N -1.570 118.882 120.400 0.086 0.000 2.259 25 K HA -0.340 4.004 4.320 0.040 0.000 0.206 25 K C 2.438 179.036 176.600 -0.004 0.000 1.044 25 K CA 3.051 59.368 56.287 0.049 0.000 0.931 25 K CB -0.897 31.641 32.500 0.064 0.000 0.726 25 K HN -0.405 7.906 8.250 0.101 0.000 0.467 26 A N -1.881 120.925 122.820 -0.024 0.000 1.902 26 A HA -0.218 3.914 4.320 -0.313 0.000 0.217 26 A C 1.162 178.636 177.584 -0.184 0.000 1.181 26 A CA 2.888 54.791 52.037 -0.223 0.000 0.623 26 A CB -0.472 18.326 19.000 -0.337 0.000 0.818 26 A HN -0.505 7.621 8.150 0.053 0.055 0.443 27 V N -4.386 115.490 119.914 -0.064 0.000 2.295 27 V HA -0.310 3.769 4.120 -0.068 0.000 0.246 27 V C 1.418 177.490 176.094 -0.035 0.000 1.049 27 V CA 2.798 65.079 62.300 -0.031 0.000 1.024 27 V CB -0.362 31.503 31.823 0.069 0.000 0.648 27 V HN 0.044 8.123 8.190 -0.005 0.109 0.447 28 E N 1.046 121.237 120.200 -0.014 0.000 2.107 28 E HA -0.226 4.118 4.350 -0.011 0.000 0.191 28 E C 2.203 178.782 176.600 -0.034 0.000 0.982 28 E CA 2.457 58.848 56.400 -0.014 0.000 0.809 28 E CB -0.169 29.533 29.700 0.004 0.000 0.756 28 E HN -0.661 7.702 8.360 0.004 0.000 0.459 29 A N -2.019 120.769 122.820 -0.055 0.000 2.223 29 A HA -0.130 4.167 4.320 -0.038 0.000 0.222 29 A C -1.632 175.894 177.584 -0.096 0.000 1.317 29 A CA 0.733 52.730 52.037 -0.067 0.000 0.985 29 A CB -1.452 17.500 19.000 -0.080 0.000 0.858 29 A HN 0.507 8.432 8.150 -0.057 0.191 0.496 30 E N -3.620 116.528 120.200 -0.086 0.000 2.662 30 E HA 0.100 4.398 4.350 -0.085 0.000 0.205 30 E C -0.479 176.085 176.600 -0.061 0.000 1.003 30 E CA 0.631 56.975 56.400 -0.094 0.000 1.685 30 E CB 1.816 31.428 29.700 -0.147 0.000 2.386 30 E HN -0.075 8.083 8.360 -0.066 0.162 1.092 31 R N 0.673 121.144 120.500 -0.049 0.000 2.606 31 R HA -0.169 4.151 4.340 -0.033 0.000 0.276 31 R C 0.373 176.659 176.300 -0.023 0.000 1.416 31 R CA 0.771 56.852 56.100 -0.031 0.000 1.064 31 R CB -1.964 28.324 30.300 -0.021 0.000 1.117 31 R HN -0.364 7.875 8.270 -0.052 0.000 0.543 32 G N 1.285 110.072 108.800 -0.022 0.000 2.148 32 G HA2 -0.206 3.747 3.960 -0.012 0.000 0.120 32 G HA3 -0.206 3.747 3.960 -0.012 0.000 0.120 32 G C -1.267 173.626 174.900 -0.013 0.000 1.034 32 G CA -0.344 44.748 45.100 -0.014 0.000 0.710 32 G HN -0.076 8.183 8.290 -0.027 0.015 0.495 33 A N 0.872 123.681 122.820 -0.017 0.000 2.320 33 A HA 0.438 4.800 4.320 -0.005 -0.046 0.334 33 A C -2.633 174.948 177.584 -0.006 0.000 1.147 33 A CA -2.771 49.259 52.037 -0.011 0.000 0.820 33 A CB 0.768 19.758 19.000 -0.017 0.000 1.218 33 A HN -0.286 7.849 8.150 -0.025 0.000 0.482 34 P HA 0.058 4.480 4.420 0.004 0.000 0.281 34 P C 0.084 177.394 177.300 0.015 0.000 1.286 34 P CA 0.192 63.297 63.100 0.008 0.000 0.772 34 P CB -0.667 31.041 31.700 0.012 0.000 0.862 35 G N 4.274 113.079 108.800 0.009 0.000 2.136 35 G HA2 -0.390 3.575 3.960 0.009 0.000 0.242 35 G HA3 -0.390 3.590 3.960 0.033 0.000 0.242 35 G C -0.362 174.535 174.900 -0.004 0.000 0.989 35 G CA -0.219 44.889 45.100 0.014 0.000 0.682 35 G HN 0.288 8.580 8.290 0.002 0.000 0.522 36 A N -1.850 120.956 122.820 -0.024 0.000 2.599 36 A HA -0.249 4.032 4.320 -0.065 0.000 0.240 36 A C -0.448 177.079 177.584 -0.095 0.000 1.109 36 A CA 1.077 53.078 52.037 -0.061 0.000 0.798 36 A CB 0.820 19.785 19.000 -0.060 0.000 1.050 36 A HN -0.711 7.390 8.150 -0.017 0.039 0.518 37 A N -1.135 121.593 122.820 -0.153 0.000 2.004 37 A HA 0.092 4.337 4.320 -0.125 0.000 0.175 37 A C -1.121 176.353 177.584 -0.183 0.000 1.902 37 A CA 0.371 52.301 52.037 -0.178 0.000 1.457 37 A CB 1.328 20.158 19.000 -0.282 0.000 1.593 37 A HN 0.328 8.514 8.150 -0.167 -0.136 0.363 38 L N 3.013 124.099 121.223 -0.227 0.000 2.312 38 L HA 0.096 4.322 4.340 -0.190 0.000 0.287 38 L C -1.555 175.220 176.870 -0.159 0.000 1.091 38 L CA -0.156 54.545 54.840 -0.231 0.000 0.846 38 L CB -0.299 41.520 42.059 -0.399 0.000 1.219 38 L HN -0.807 7.453 8.230 -0.248 -0.179 0.439 39 I N -1.204 119.305 120.570 -0.102 0.000 3.002 39 I HA 0.387 4.520 4.170 -0.062 0.000 0.310 39 I C -1.513 174.585 176.117 -0.032 0.000 1.087 39 I CA -2.015 59.249 61.300 -0.061 0.000 1.017 39 I CB 3.468 41.438 38.000 -0.048 0.000 1.226 39 I HN -0.727 7.427 8.210 -0.093 0.000 0.443 40 S N -1.151 114.550 115.700 0.000 0.000 3.099 40 S HA -0.237 4.266 4.470 0.056 0.000 0.855 40 S C -0.223 174.419 174.600 0.070 0.000 1.015 40 S CA 0.217 58.439 58.200 0.037 0.000 1.280 40 S CB 1.318 64.525 63.200 0.012 0.000 0.907 40 S HN -0.027 8.284 8.310 0.002 0.000 0.246 41 Y N 5.204 125.506 120.300 0.002 0.000 2.243 41 Y HA -0.039 4.530 4.550 0.032 0.000 0.293 41 Y C -0.783 175.142 175.900 0.042 0.000 1.124 41 Y CA 4.405 62.519 58.100 0.024 0.000 1.159 41 Y CB -0.985 37.487 38.460 0.021 0.000 1.008 41 Y HN 0.335 8.751 8.280 0.227 0.000 0.527 42 P HA -0.194 4.219 4.420 -0.012 0.000 0.219 42 P C 0.447 177.688 177.300 -0.098 0.000 1.146 42 P CA 2.623 65.714 63.100 -0.015 0.000 0.808 42 P CB -0.971 30.743 31.700 0.023 0.000 0.779 43 D N -3.825 116.539 120.400 -0.059 0.000 2.327 43 D HA -0.094 4.525 4.640 -0.035 0.000 0.205 43 D C 0.945 177.295 176.300 0.083 0.000 0.989 43 D CA 1.026 55.021 54.000 -0.009 0.000 0.873 43 D CB -0.978 39.813 40.800 -0.016 0.000 0.955 43 D HN 0.082 8.405 8.370 -0.034 0.027 0.515 44 A N -0.106 122.712 122.820 -0.003 0.000 1.972 44 A HA -0.242 4.125 4.320 0.079 0.000 0.219 44 A C 1.979 179.664 177.584 0.168 0.000 1.169 44 A CA 2.839 54.900 52.037 0.039 0.000 0.635 44 A CB -0.801 18.157 19.000 -0.070 0.000 0.810 44 A HN -0.527 7.474 8.150 -0.071 0.106 0.446 45 I N -1.738 118.852 120.570 0.034 0.000 2.252 45 I HA -0.337 3.885 4.170 0.087 0.000 0.245 45 I C 0.716 176.999 176.117 0.278 0.000 1.102 45 I CA 1.519 62.887 61.300 0.114 0.000 1.385 45 I CB -0.012 38.015 38.000 0.044 0.000 1.064 45 I HN -0.816 7.302 8.210 -0.122 0.018 0.414 46 W N -1.812 119.499 121.300 0.018 0.000 2.358 46 W HA -0.433 4.223 4.660 -0.007 0.000 0.303 46 W C 1.801 178.355 176.519 0.059 0.000 1.208 46 W CA 2.186 59.546 57.345 0.025 0.000 1.274 46 W CB 0.214 29.687 29.460 0.022 0.000 1.138 46 W HN -0.592 7.894 8.180 0.510 0.000 0.515 47 W N -1.054 120.329 121.300 0.139 0.000 2.338 47 W HA -0.307 4.570 4.660 0.061 -0.181 0.304 47 W C 0.771 177.299 176.519 0.015 0.000 1.212 47 W CA 2.840 60.220 57.345 0.059 0.000 1.264 47 W CB -0.060 29.426 29.460 0.043 0.000 1.142 47 W HN -0.605 7.889 8.180 0.523 0.000 0.512 48 S N -1.353 114.303 115.700 -0.073 0.000 2.400 48 S HA -0.369 3.287 4.470 -1.357 0.000 0.232 48 S C 1.269 175.587 174.600 -0.470 0.000 1.025 48 S CA 3.181 61.083 58.200 -0.495 0.000 0.993 48 S CB -0.212 63.000 63.200 0.019 0.000 0.808 48 S HN -0.590 7.878 8.310 0.415 0.092 0.478 49 V N 0.023 119.732 119.914 -0.340 0.000 2.358 49 V HA -0.351 3.603 4.120 -0.277 0.000 0.246 49 V C 0.300 176.196 176.094 -0.330 0.000 1.047 49 V CA 2.752 64.848 62.300 -0.340 0.000 1.035 49 V CB 0.206 31.747 31.823 -0.470 0.000 0.658 49 V HN -0.733 7.175 8.190 -0.251 0.131 0.452 50 E N -4.014 115.974 120.200 -0.354 0.000 1.979 50 E HA -0.001 4.230 4.350 -0.198 0.000 0.285 50 E C -0.805 175.597 176.600 -0.331 0.000 1.188 50 E CA -0.072 56.171 56.400 -0.262 0.000 1.214 50 E CB -1.963 27.645 29.700 -0.153 0.000 1.210 50 E HN -0.645 7.494 8.360 -0.370 0.000 0.477 51 T N 2.112 116.482 114.554 -0.307 0.000 3.694 51 T HA -0.041 4.198 4.350 -0.184 0.000 0.309 51 T C -0.290 174.308 174.700 -0.170 0.000 0.869 51 T CA 2.426 64.358 62.100 -0.280 0.000 1.060 51 T CB 0.329 68.883 68.868 -0.522 0.000 1.119 51 T HN -0.072 7.970 8.240 -0.256 0.044 0.576 52 A N 1.939 124.660 122.820 -0.164 0.000 2.168 52 A HA -0.007 4.298 4.320 -0.025 0.000 0.215 52 A C 0.139 177.761 177.584 0.063 0.000 1.152 52 A CA 2.219 54.232 52.037 -0.040 0.000 0.716 52 A CB -0.046 18.932 19.000 -0.038 0.000 0.794 52 A HN -0.257 7.751 8.150 -0.237 0.000 0.465 53 T N -4.555 109.984 114.554 -0.025 0.000 3.278 53 T HA -0.086 4.221 4.350 -0.072 0.000 0.251 53 T C 0.064 174.674 174.700 -0.150 0.000 1.039 53 T CA -1.009 61.035 62.100 -0.094 0.000 0.935 53 T CB -0.772 68.017 68.868 -0.131 0.000 1.034 53 T HN -0.288 7.844 8.240 -0.086 0.057 0.575 54 T N -1.901 112.606 114.554 -0.078 0.000 4.146 54 T HA -0.438 3.885 4.350 -0.045 0.000 0.336 54 T C -1.398 173.248 174.700 -0.089 0.000 0.762 54 T CA 1.515 63.570 62.100 -0.075 0.000 1.914 54 T CB -0.952 67.861 68.868 -0.091 0.000 1.897 54 T HN -0.418 7.688 8.240 -0.037 0.112 0.862 55 V N 0.227 120.089 119.914 -0.086 0.000 2.380 55 V HA 0.066 4.134 4.120 -0.086 0.000 0.268 55 V C -0.098 175.972 176.094 -0.040 0.000 1.008 55 V CA -0.540 61.717 62.300 -0.073 0.000 0.823 55 V CB 0.188 31.973 31.823 -0.063 0.000 1.053 55 V HN -0.501 7.616 8.190 -0.089 0.020 0.446 56 G N 5.082 113.861 108.800 -0.034 0.000 3.064 56 G HA2 0.038 4.014 3.960 0.026 0.000 0.286 56 G HA3 0.038 4.012 3.960 0.024 0.000 0.286 56 G C -0.515 174.419 174.900 0.055 0.000 0.834 56 G CA -0.279 44.833 45.100 0.020 0.000 1.856 56 G HN 0.217 8.476 8.290 -0.052 0.000 0.559 57 Y N 4.207 124.513 120.300 0.009 0.000 2.145 57 Y HA -0.314 4.246 4.550 0.016 0.000 0.286 57 Y C 0.542 176.487 175.900 0.075 0.000 1.145 57 Y CA 1.640 59.757 58.100 0.029 0.000 1.148 57 Y CB 0.536 39.008 38.460 0.020 0.000 0.981 57 Y HN -0.525 7.839 8.280 0.194 0.033 0.507 58 G N -4.767 104.249 108.800 0.360 0.000 2.067 58 G HA2 -0.205 3.977 3.960 0.370 0.000 0.080 58 G HA3 -0.205 3.966 3.960 0.352 0.000 0.080 58 G C -1.222 173.900 174.900 0.371 0.000 2.159 58 G CA -0.418 44.901 45.100 0.366 0.000 1.192 58 G HN -0.160 8.325 8.290 0.324 0.000 0.351 59 D N 1.837 122.393 120.400 0.259 0.000 4.511 59 D HA -0.413 4.296 4.640 0.115 0.000 0.301 59 D C -0.259 176.109 176.300 0.114 0.000 0.469 59 D CA 2.437 56.541 54.000 0.173 0.000 1.195 59 D CB -0.481 40.429 40.800 0.183 0.000 0.683 59 D HN 0.242 8.757 8.370 0.242 0.000 0.319 60 R N -0.030 120.580 120.500 0.182 0.000 2.807 60 R HA 0.219 4.278 4.340 -0.468 0.000 0.276 60 R C -2.134 174.205 176.300 0.065 0.000 0.979 60 R CA -0.901 55.138 56.100 -0.103 0.000 0.928 60 R CB 2.960 33.202 30.300 -0.096 0.000 1.191 60 R HN 0.014 8.507 8.270 0.371 0.000 0.471 61 Y N -3.967 116.362 120.300 0.049 0.000 2.552 61 Y HA 0.231 4.909 4.550 0.214 0.000 0.337 61 Y C -2.766 173.099 175.900 -0.058 0.000 1.094 61 Y CA -4.374 53.776 58.100 0.082 0.000 1.028 61 Y CB 0.268 38.813 38.460 0.142 0.000 1.321 61 Y HN 0.015 7.712 8.280 -0.971 0.000 0.456 62 P HA 0.018 4.796 4.420 -0.080 -0.406 0.272 62 P C -1.385 175.997 177.300 0.137 0.000 1.230 62 P CA -0.571 62.547 63.100 0.029 0.000 0.788 62 P CB 1.090 32.790 31.700 -0.000 0.000 0.949 63 V N -1.960 117.997 119.914 0.072 0.000 6.138 63 V HA -0.045 4.154 4.120 0.131 0.000 0.265 63 V C 0.798 176.924 176.094 0.054 0.000 1.524 63 V CA -1.547 60.803 62.300 0.083 0.000 0.637 63 V CB 1.028 32.881 31.823 0.051 0.000 1.405 63 V HN 0.084 8.284 8.190 0.017 0.000 0.360 64 T N 0.055 114.631 114.554 0.036 0.000 3.182 64 T HA -0.002 4.366 4.350 0.030 0.000 0.244 64 T C 2.189 176.900 174.700 0.019 0.000 0.981 64 T CA 2.894 65.010 62.100 0.027 0.000 1.182 64 T CB 0.503 69.385 68.868 0.023 0.000 1.043 64 T HN -0.004 8.256 8.240 0.033 0.000 0.424 65 E N 1.471 121.680 120.200 0.014 0.000 2.393 65 E HA -0.273 4.083 4.350 0.010 0.000 0.201 65 E C -0.264 176.340 176.600 0.006 0.000 1.025 65 E CA 2.061 58.467 56.400 0.009 0.000 0.856 65 E CB -0.204 29.499 29.700 0.006 0.000 0.771 65 E HN 0.118 8.487 8.360 0.016 0.000 0.526 66 E N -2.183 118.021 120.200 0.006 0.000 2.598 66 E HA 0.091 4.440 4.350 -0.002 0.000 0.233 66 E C -0.505 176.101 176.600 0.010 0.000 1.173 66 E CA -1.572 54.828 56.400 -0.000 0.000 1.473 66 E CB -1.227 28.463 29.700 -0.018 0.000 1.398 66 E HN -0.297 8.046 8.360 0.011 0.024 0.431 67 G N 0.207 109.017 108.800 0.016 0.000 2.357 67 G HA2 -0.483 3.491 3.960 0.023 0.000 0.282 67 G HA3 -0.483 3.491 3.960 0.024 0.000 0.282 67 G C 0.318 175.238 174.900 0.034 0.000 0.910 67 G CA 0.780 45.895 45.100 0.024 0.000 1.267 67 G HN -0.102 8.107 8.290 0.014 0.090 0.476 68 R N 0.087 120.609 120.500 0.037 0.000 2.265 68 R HA -0.588 3.845 4.340 0.060 -0.057 0.268 68 R C 1.393 177.733 176.300 0.066 0.000 1.178 68 R CA 3.123 59.255 56.100 0.053 0.000 1.005 68 R CB -0.281 30.047 30.300 0.047 0.000 0.891 68 R HN -0.713 7.576 8.270 0.031 0.000 0.472 69 K N -2.079 118.353 120.400 0.054 0.000 2.520 69 K HA -0.266 4.091 4.320 0.061 0.000 0.197 69 K C 2.137 178.785 176.600 0.079 0.000 1.043 69 K CA 2.561 58.884 56.287 0.060 0.000 0.944 69 K CB -1.013 31.514 32.500 0.045 0.000 0.770 69 K HN -0.140 8.080 8.250 0.043 0.057 0.480 70 V N 0.433 120.397 119.914 0.083 0.000 2.287 70 V HA -0.452 3.725 4.120 0.095 0.000 0.248 70 V C 1.782 177.987 176.094 0.185 0.000 1.053 70 V CA 4.478 66.842 62.300 0.106 0.000 1.027 70 V CB -0.674 31.188 31.823 0.066 0.000 0.646 70 V HN 0.609 8.638 8.190 0.067 0.201 0.447 71 A N -1.367 121.585 122.820 0.220 0.000 1.898 71 A HA -0.266 4.325 4.320 0.452 0.000 0.214 71 A C 1.510 179.203 177.584 0.180 0.000 1.183 71 A CA 3.042 55.267 52.037 0.314 0.000 0.622 71 A CB -0.613 18.611 19.000 0.374 0.000 0.824 71 A HN -0.338 7.916 8.150 0.173 0.000 0.444 72 E N -0.783 119.494 120.200 0.128 0.000 2.058 72 E HA -0.418 3.978 4.350 0.076 0.000 0.194 72 E C 1.822 178.465 176.600 0.072 0.000 0.997 72 E CA 3.123 59.574 56.400 0.084 0.000 0.801 72 E CB -0.367 29.372 29.700 0.064 0.000 0.746 72 E HN -0.520 7.916 8.360 0.127 0.000 0.450 73 Q N -1.156 118.690 119.800 0.078 0.000 2.084 73 Q HA -0.271 4.099 4.340 0.050 0.000 0.202 73 Q C 2.584 178.622 176.000 0.064 0.000 0.978 73 Q CA 3.191 59.033 55.803 0.064 0.000 0.844 73 Q CB 0.021 28.797 28.738 0.064 0.000 0.898 73 Q HN 0.001 8.212 8.270 0.088 0.112 0.426 74 V N 0.017 119.983 119.914 0.087 0.000 2.358 74 V HA -0.519 3.634 4.120 0.056 0.000 0.246 74 V C 2.168 178.281 176.094 0.032 0.000 1.047 74 V CA 3.795 66.135 62.300 0.066 0.000 1.035 74 V CB -0.063 31.819 31.823 0.098 0.000 0.658 74 V HN -0.809 7.452 8.190 0.118 0.000 0.452 75 M N -1.271 118.350 119.600 0.035 0.000 2.117 75 M HA -0.410 4.070 4.480 0.001 0.000 0.262 75 M C 2.175 178.496 176.300 0.035 0.000 1.065 75 M CA 3.865 59.178 55.300 0.021 0.000 1.114 75 M CB -0.042 32.573 32.600 0.024 0.000 1.361 75 M HN -0.036 8.291 8.290 0.060 0.000 0.408 76 K N -0.962 119.461 120.400 0.037 0.000 2.103 76 K HA -0.425 3.917 4.320 0.036 0.000 0.207 76 K C 1.605 178.224 176.600 0.032 0.000 1.048 76 K CA 3.123 59.431 56.287 0.035 0.000 0.930 76 K CB -0.013 32.506 32.500 0.032 0.000 0.716 76 K HN -0.224 8.051 8.250 0.041 0.000 0.444 77 A N -3.268 119.567 122.820 0.025 0.000 1.940 77 A HA -0.221 4.101 4.320 0.003 0.000 0.219 77 A C 1.837 179.422 177.584 0.002 0.000 1.176 77 A CA 2.982 55.024 52.037 0.008 0.000 0.631 77 A CB -0.810 18.191 19.000 0.002 0.000 0.814 77 A HN -0.488 7.572 8.150 0.029 0.107 0.446 78 G N -1.931 106.893 108.800 0.040 0.000 2.408 78 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.217 78 G HA3 -0.246 4.015 3.960 0.201 -0.180 0.217 78 G C 1.280 176.298 174.900 0.196 0.000 1.150 78 G CA 1.886 47.055 45.100 0.115 0.000 0.776 78 G HN -0.571 7.640 8.290 0.043 0.105 0.542 79 I N 1.759 122.409 120.570 0.133 0.000 2.226 79 I HA -0.493 3.780 4.170 0.172 0.000 0.245 79 I C 2.152 178.323 176.117 0.090 0.000 1.100 79 I CA 1.948 63.322 61.300 0.123 0.000 1.374 79 I CB -1.157 36.884 38.000 0.068 0.000 1.057 79 I HN -0.612 7.559 8.210 0.092 0.094 0.413 80 E N -0.589 119.635 120.200 0.040 0.000 2.072 80 E HA -0.326 4.038 4.350 0.022 0.000 0.191 80 E C 2.951 179.539 176.600 -0.020 0.000 0.985 80 E CA 3.091 59.498 56.400 0.012 0.000 0.801 80 E CB -0.066 29.632 29.700 -0.003 0.000 0.750 80 E HN -0.630 7.751 8.360 0.034 0.000 0.452 81 V N 0.007 119.870 119.914 -0.083 0.000 2.307 81 V HA -0.386 3.640 4.120 -0.156 0.000 0.245 81 V C 2.211 178.170 176.094 -0.224 0.000 1.045 81 V CA 4.311 66.484 62.300 -0.211 0.000 1.024 81 V CB -0.246 31.345 31.823 -0.387 0.000 0.651 81 V HN -0.543 7.604 8.190 -0.072 0.000 0.449 82 F N -2.494 117.450 119.950 -0.011 0.000 2.604 82 F HA -0.217 4.305 4.527 -0.009 0.000 0.298 82 F C 0.969 176.767 175.800 -0.003 0.000 1.131 82 F CA 2.526 60.521 58.000 -0.010 0.000 1.457 82 F CB -0.906 38.084 39.000 -0.016 0.000 1.095 82 F HN 0.285 8.562 8.300 -0.039 0.000 0.574 83 A N -0.628 122.277 122.820 0.140 0.000 1.984 83 A HA -0.049 4.330 4.320 0.099 0.000 0.214 83 A C 1.470 179.088 177.584 0.057 0.000 1.173 83 A CA 1.642 53.733 52.037 0.090 0.000 0.673 83 A CB -0.041 18.997 19.000 0.064 0.000 0.830 83 A HN -0.364 7.679 8.150 0.104 0.169 0.453 84 L N 0.121 121.362 121.223 0.031 0.000 2.093 84 L HA -0.249 4.103 4.340 0.020 0.000 0.208 84 L C 1.298 178.185 176.870 0.028 0.000 1.085 84 L CA 3.053 57.902 54.840 0.016 0.000 0.755 84 L CB 0.384 42.436 42.059 -0.011 0.000 0.904 84 L HN -0.263 7.886 8.230 0.017 0.092 0.435 85 V N -5.375 114.560 119.914 0.035 0.000 3.061 85 V HA -0.431 3.712 4.120 0.038 0.000 0.269 85 V C 1.257 177.389 176.094 0.064 0.000 1.154 85 V CA 2.888 65.219 62.300 0.052 0.000 1.168 85 V CB -1.061 30.812 31.823 0.083 0.000 0.758 85 V HN -0.430 7.778 8.190 0.030 0.000 0.530 86 T N 4.858 119.448 114.554 0.060 0.000 2.759 86 T HA -0.452 3.937 4.350 0.066 0.000 0.269 86 T C 0.926 175.658 174.700 0.052 0.000 1.042 86 T CA 5.189 67.324 62.100 0.059 0.000 1.140 86 T CB -0.651 68.248 68.868 0.052 0.000 0.864 86 T HN -0.618 7.441 8.240 0.057 0.216 0.455 87 A N -0.154 122.692 122.820 0.044 0.000 2.084 87 A HA -0.190 4.145 4.320 0.024 0.000 0.221 87 A C 0.892 178.497 177.584 0.035 0.000 1.161 87 A CA 2.540 54.598 52.037 0.034 0.000 0.653 87 A CB -0.934 18.087 19.000 0.036 0.000 0.802 87 A HN 0.076 8.241 8.150 0.041 0.010 0.457 88 A N -5.129 117.731 122.820 0.067 0.000 2.220 88 A HA 0.073 4.467 4.320 0.122 0.000 0.211 88 A C 0.453 178.073 177.584 0.061 0.000 1.176 88 A CA 0.960 53.061 52.037 0.106 0.000 0.834 88 A CB 0.907 19.997 19.000 0.149 0.000 0.868 88 A HN -0.159 7.844 8.150 0.066 0.187 0.488 89 L N -0.466 120.790 121.223 0.056 0.000 2.145 89 L HA -0.053 4.699 4.340 0.071 -0.369 0.201 89 L C 2.443 179.365 176.870 0.087 0.000 1.075 89 L CA 1.959 56.842 54.840 0.071 0.000 0.773 89 L CB 0.129 42.237 42.059 0.082 0.000 0.936 89 L HN 0.239 8.285 8.230 0.058 0.219 0.451 90 A N -1.407 121.466 122.820 0.088 0.000 2.186 90 A HA -0.301 4.254 4.320 0.392 0.000 0.219 90 A C 0.862 178.364 177.584 -0.135 0.000 1.159 90 A CA 2.868 55.004 52.037 0.165 0.000 0.680 90 A CB -0.860 18.215 19.000 0.125 0.000 0.787 90 A HN -0.010 8.181 8.150 0.069 0.000 0.467 91 T N -6.362 108.054 114.554 -0.230 0.000 3.040 91 T HA 0.011 3.986 4.350 -0.626 0.000 0.250 91 T C 1.096 175.563 174.700 -0.387 0.000 1.058 91 T CA -0.352 61.485 62.100 -0.437 0.000 0.988 91 T CB 0.116 68.721 68.868 -0.439 0.000 0.993 91 T HN -0.282 7.812 8.240 -0.115 0.077 0.519 92 D N 3.081 123.372 120.400 -0.182 0.000 2.097 92 D HA -0.199 4.413 4.640 -0.047 0.000 0.195 92 D C 1.699 177.969 176.300 -0.050 0.000 0.989 92 D CA 3.201 57.171 54.000 -0.050 0.000 0.827 92 D CB -0.275 40.567 40.800 0.069 0.000 0.966 92 D HN 0.356 8.465 8.370 -0.089 0.207 0.456 93 F N -3.739 116.203 119.950 -0.013 0.000 2.234 93 F HA -0.114 4.410 4.527 -0.004 0.000 0.296 93 F C 1.206 176.997 175.800 -0.014 0.000 1.089 93 F CA 1.830 59.824 58.000 -0.010 0.000 1.343 93 F CB -0.852 38.142 39.000 -0.009 0.000 1.040 93 F HN -0.756 7.607 8.300 0.106 0.000 0.498 94 V N 2.062 121.232 119.914 -1.240 0.000 2.439 94 V HA -0.606 3.192 4.120 -0.536 0.000 0.253 94 V C 1.917 177.852 176.094 -0.266 0.000 1.074 94 V CA 3.914 65.769 62.300 -0.741 0.000 1.076 94 V CB -0.644 30.712 31.823 -0.778 0.000 0.664 94 V HN -0.217 6.729 8.190 -2.073 0.000 0.461 95 R N -1.004 119.370 120.500 -0.211 0.000 2.193 95 R HA -0.315 3.979 4.340 -0.077 0.000 0.229 95 R C 1.479 177.767 176.300 -0.021 0.000 1.110 95 R CA 2.713 58.761 56.100 -0.085 0.000 0.988 95 R CB -0.358 29.908 30.300 -0.057 0.000 0.871 95 R HN -0.608 7.474 8.270 -0.276 0.023 0.458 96 R N -1.803 118.699 120.500 0.005 0.000 2.133 96 R HA -0.367 3.998 4.340 0.042 0.000 0.247 96 R C 2.001 178.323 176.300 0.036 0.000 1.151 96 R CA 2.972 59.099 56.100 0.045 0.000 0.971 96 R CB -0.961 29.397 30.300 0.097 0.000 0.866 96 R HN 0.571 8.650 8.270 -0.008 0.187 0.447 97 E N -1.115 119.100 120.200 0.025 0.000 2.077 97 E HA -0.259 4.106 4.350 0.025 0.000 0.193 97 E C 2.131 178.745 176.600 0.023 0.000 0.989 97 E CA 2.682 59.093 56.400 0.018 0.000 0.800 97 E CB -0.582 29.119 29.700 0.001 0.000 0.746 97 E HN -0.394 7.962 8.360 0.014 0.012 0.452 98 E N -1.219 119.000 120.200 0.031 0.000 2.106 98 E HA -0.334 4.083 4.350 0.111 0.000 0.192 98 E C 2.012 178.654 176.600 0.070 0.000 0.984 98 E CA 2.540 58.989 56.400 0.082 0.000 0.806 98 E CB -0.133 29.627 29.700 0.101 0.000 0.750 98 E HN -0.431 7.842 8.360 0.014 0.095 0.458 99 E N -0.603 119.623 120.200 0.043 0.000 2.204 99 E HA -0.249 4.121 4.350 0.034 0.000 0.194 99 E C 1.665 178.285 176.600 0.034 0.000 0.989 99 E CA 2.215 58.636 56.400 0.035 0.000 0.824 99 E CB -0.009 29.708 29.700 0.029 0.000 0.756 99 E HN -0.181 8.101 8.360 0.035 0.099 0.477 100 R N -1.520 119.001 120.500 0.034 0.000 2.091 100 R HA -0.221 4.135 4.340 0.026 0.000 0.238 100 R C 1.703 178.021 176.300 0.030 0.000 1.136 100 R CA 2.780 58.897 56.100 0.029 0.000 0.959 100 R CB 0.262 30.576 30.300 0.025 0.000 0.856 100 R HN -0.417 7.730 8.270 0.035 0.144 0.437 101 R N -5.463 115.061 120.500 0.041 0.000 2.365 101 R HA 0.087 4.448 4.340 0.034 0.000 0.223 101 R C -0.217 176.118 176.300 0.058 0.000 0.899 101 R CA -0.503 55.625 56.100 0.046 0.000 1.059 101 R CB 0.871 31.201 30.300 0.050 0.000 1.086 101 R HN -0.572 7.728 8.270 0.049 0.000 0.522 102 G N -0.440 108.396 108.800 0.059 0.000 2.143 102 G HA2 -0.411 3.561 3.960 0.034 0.000 0.248 102 G HA3 -0.411 3.566 3.960 0.029 0.000 0.248 102 G C 0.113 175.044 174.900 0.052 0.000 0.991 102 G CA 0.655 45.782 45.100 0.044 0.000 0.689 102 G HN 0.005 8.089 8.290 0.058 0.241 0.522 103 H N 0.000 119.069 119.070 -0.001 0.000 2.539 103 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 103 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 103 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 103 H HN 0.000 8.345 8.280 0.182 0.044 0.496