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 1r8p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTPIVHLKGD ANTLKCLRYR FKKHCTLYTA VSSTWHWTGH NVKHKSAIVT DATA SEQUENCE LTYDSEWQRD QFLSQVKIPK TITVSTGFMS I 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 4.490 4.480 0.017 0.000 0.227 1 M C 0.000 176.348 176.300 0.080 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 T N 3.615 118.257 114.554 0.147 0.000 2.743 2 T HA 0.656 5.098 4.350 0.153 0.000 0.293 2 T C -2.210 172.667 174.700 0.294 0.000 0.945 2 T CA -1.642 60.563 62.100 0.175 0.000 1.030 2 T CB -0.223 68.713 68.868 0.113 0.000 0.912 2 T HN 0.065 8.387 8.240 0.136 0.000 0.483 3 P HA 0.258 5.112 4.420 0.473 -0.150 0.271 3 P C -1.058 176.344 177.300 0.169 0.000 1.218 3 P CA -0.610 62.689 63.100 0.332 0.000 0.780 3 P CB 0.571 32.456 31.700 0.308 0.000 0.901 4 I N -2.783 117.802 120.570 0.024 0.000 2.534 4 I HA 0.481 4.879 4.170 0.121 -0.156 0.286 4 I C -1.733 174.390 176.117 0.010 0.000 1.094 4 I CA -0.985 60.342 61.300 0.046 0.000 1.055 4 I CB 2.975 40.980 38.000 0.008 0.000 1.225 4 I HN -0.458 7.671 8.210 -0.135 0.000 0.435 5 V N 4.769 124.728 119.914 0.076 0.000 2.743 5 V HA 0.376 4.708 4.120 0.004 -0.210 0.301 5 V C -0.759 175.449 176.094 0.191 0.000 1.057 5 V CA -2.644 59.688 62.300 0.054 0.000 1.006 5 V CB 2.003 33.816 31.823 -0.017 0.000 1.024 5 V HN 0.063 8.338 8.190 0.142 0.000 0.473 6 H N 4.849 123.928 119.070 0.014 0.000 2.823 6 H HA 0.362 5.096 4.556 0.064 -0.139 0.332 6 H C -1.363 173.993 175.328 0.047 0.000 0.980 6 H CA -1.305 54.774 56.048 0.052 0.000 1.286 6 H CB 2.974 32.786 29.762 0.083 0.000 1.541 6 H HN -0.138 8.319 8.280 0.172 -0.074 0.521 7 L N 4.435 125.623 121.223 -0.057 0.000 2.334 7 L HA 0.763 5.336 4.340 0.046 -0.205 0.273 7 L C -1.570 175.253 176.870 -0.078 0.000 1.013 7 L CA -1.291 53.546 54.840 -0.005 0.000 0.816 7 L CB 2.953 45.047 42.059 0.059 0.000 1.278 7 L HN -0.307 7.823 8.230 -0.165 0.000 0.431 8 K N -0.266 120.120 120.400 -0.023 0.000 2.495 8 K HA 0.472 4.732 4.320 -0.100 0.000 0.268 8 K C -1.529 175.065 176.600 -0.010 0.000 1.008 8 K CA -1.954 54.307 56.287 -0.042 0.000 0.882 8 K CB 4.034 36.532 32.500 -0.004 0.000 1.443 8 K HN -0.325 7.935 8.250 0.017 0.000 0.447 9 G N -0.895 107.894 108.800 -0.018 0.000 2.356 9 G HA2 -0.138 3.819 3.960 -0.004 0.000 0.266 9 G HA3 -0.138 3.817 3.960 -0.008 0.000 0.266 9 G C -2.894 171.987 174.900 -0.032 0.000 1.312 9 G CA -0.173 44.919 45.100 -0.013 0.000 0.922 9 G HN -0.106 8.167 8.290 -0.030 0.000 0.480 10 D N 1.445 121.823 120.400 -0.036 0.000 2.417 10 D HA -0.060 4.543 4.640 -0.061 0.000 0.250 10 D C 1.026 177.294 176.300 -0.053 0.000 1.166 10 D CA 0.883 54.852 54.000 -0.052 0.000 0.881 10 D CB -0.094 40.675 40.800 -0.052 0.000 1.164 10 D HN -0.022 8.331 8.370 -0.029 0.000 0.467 11 A N 5.279 128.060 122.820 -0.065 0.000 2.032 11 A HA -0.364 3.910 4.320 -0.075 0.000 0.221 11 A C 0.538 178.093 177.584 -0.049 0.000 1.165 11 A CA 3.151 55.148 52.037 -0.067 0.000 0.645 11 A CB 0.105 19.060 19.000 -0.074 0.000 0.807 11 A HN -0.051 8.056 8.150 -0.071 0.000 0.453 12 N N -2.979 115.693 118.700 -0.046 0.000 2.173 12 N HA -0.238 4.479 4.740 -0.040 0.000 0.184 12 N C 2.261 177.746 175.510 -0.040 0.000 1.025 12 N CA 2.899 55.924 53.050 -0.042 0.000 0.852 12 N CB -0.641 37.820 38.487 -0.043 0.000 0.998 12 N HN 0.166 8.479 8.380 -0.050 0.037 0.427 13 T N 4.452 118.983 114.554 -0.038 0.000 2.897 13 T HA -0.310 4.019 4.350 -0.036 0.000 0.271 13 T C 1.431 176.116 174.700 -0.024 0.000 1.084 13 T CA 3.664 65.745 62.100 -0.031 0.000 1.123 13 T CB -0.439 68.415 68.868 -0.024 0.000 0.865 13 T HN -0.727 7.418 8.240 -0.040 0.072 0.496 14 L N -0.535 120.675 121.223 -0.021 0.000 2.240 14 L HA -0.202 4.153 4.340 0.025 0.000 0.211 14 L C 0.985 177.845 176.870 -0.016 0.000 1.106 14 L CA 2.294 57.133 54.840 -0.002 0.000 0.793 14 L CB -0.531 41.521 42.059 -0.012 0.000 0.927 14 L HN -0.427 7.639 8.230 -0.029 0.147 0.446 15 K N 0.267 120.649 120.400 -0.030 0.000 2.097 15 K HA -0.398 3.910 4.320 -0.020 0.000 0.206 15 K C 1.895 178.460 176.600 -0.058 0.000 1.049 15 K CA 3.538 59.804 56.287 -0.035 0.000 0.933 15 K CB -0.283 32.195 32.500 -0.038 0.000 0.717 15 K HN -0.252 7.844 8.250 -0.032 0.135 0.442 16 C N -1.737 117.520 119.300 -0.073 0.000 2.446 16 C HA -0.232 4.168 4.460 -0.099 0.000 0.277 16 C C 1.963 176.865 174.990 -0.147 0.000 1.275 16 C CA 2.464 61.425 59.018 -0.095 0.000 1.727 16 C CB -1.263 26.425 27.740 -0.086 0.000 2.010 16 C HN -0.657 7.528 8.230 -0.061 0.008 0.486 17 L N 0.006 121.117 121.223 -0.188 0.000 2.012 17 L HA -0.525 3.569 4.340 -0.411 0.000 0.210 17 L C 1.971 178.201 176.870 -1.066 0.000 1.073 17 L CA 3.086 57.657 54.840 -0.448 0.000 0.748 17 L CB -0.610 41.384 42.059 -0.109 0.000 0.891 17 L HN -0.862 7.304 8.230 -0.108 0.000 0.431 18 R N -2.383 117.787 120.500 -0.550 0.000 2.133 18 R HA -0.511 3.772 4.340 -0.095 0.000 0.247 18 R C 2.197 178.281 176.300 -0.361 0.000 1.151 18 R CA 3.362 59.255 56.100 -0.346 0.000 0.971 18 R CB -0.183 30.107 30.300 -0.017 0.000 0.866 18 R HN -0.512 7.623 8.270 -0.226 0.000 0.447 19 Y N -1.819 118.254 120.300 -0.379 0.000 2.181 19 Y HA -0.299 4.155 4.550 -0.160 0.000 0.288 19 Y C 2.542 178.246 175.900 -0.328 0.000 1.146 19 Y CA 3.154 61.099 58.100 -0.257 0.000 1.164 19 Y CB -0.087 38.253 38.460 -0.199 0.000 0.982 19 Y HN -0.671 7.434 8.280 -0.111 0.108 0.515 20 R N -0.824 119.407 120.500 -0.447 0.000 2.105 20 R HA -0.423 3.638 4.340 -0.465 0.000 0.239 20 R C 2.504 178.519 176.300 -0.475 0.000 1.135 20 R CA 3.397 59.192 56.100 -0.509 0.000 0.967 20 R CB -0.376 29.688 30.300 -0.395 0.000 0.861 20 R HN -0.329 7.595 8.270 -0.429 0.089 0.442 21 F N -4.553 115.335 119.950 -0.104 0.000 2.451 21 F HA -0.086 4.617 4.527 0.293 0.000 0.299 21 F C 1.111 176.933 175.800 0.037 0.000 1.101 21 F CA -0.530 57.529 58.000 0.098 0.000 1.436 21 F CB -1.532 37.532 39.000 0.107 0.000 1.074 21 F HN -0.583 7.008 8.300 -1.013 0.102 0.553 22 K N -2.128 118.235 120.400 -0.061 0.000 2.026 22 K HA -0.304 4.033 4.320 0.028 0.000 0.208 22 K C 2.554 179.091 176.600 -0.106 0.000 1.048 22 K CA 2.272 58.488 56.287 -0.117 0.000 0.929 22 K CB -0.567 31.692 32.500 -0.403 0.000 0.713 22 K HN -0.141 7.768 8.250 -0.254 0.188 0.439 23 K N -3.226 117.015 120.400 -0.265 0.000 2.288 23 K HA -0.115 4.165 4.320 -0.068 0.000 0.201 23 K C 1.517 178.197 176.600 0.134 0.000 1.048 23 K CA 1.057 57.273 56.287 -0.119 0.000 0.956 23 K CB -0.236 32.137 32.500 -0.212 0.000 0.746 23 K HN -0.493 7.473 8.250 -0.473 0.000 0.461 24 H N -1.462 117.680 119.070 0.120 0.000 2.605 24 H HA 0.197 4.797 4.556 0.073 0.000 0.308 24 H C 0.307 175.684 175.328 0.081 0.000 1.080 24 H CA -1.675 54.460 56.048 0.146 0.000 1.119 24 H CB -1.199 28.738 29.762 0.290 0.000 1.479 24 H HN -0.673 7.427 8.280 -0.083 0.130 0.537 25 C N -1.855 117.526 119.300 0.135 0.000 2.409 25 C HA -0.205 4.246 4.460 -0.015 0.000 0.284 25 C C 0.679 175.370 174.990 -0.498 0.000 1.354 25 C CA 1.272 60.219 59.018 -0.117 0.000 1.787 25 C CB -0.216 27.546 27.740 0.036 0.000 1.900 25 C HN -0.514 7.702 8.230 0.142 0.100 0.520 26 T N 0.495 114.910 114.554 -0.233 0.000 3.285 26 T HA 0.073 4.263 4.350 -0.266 0.000 0.232 26 T C -0.824 173.765 174.700 -0.187 0.000 0.973 26 T CA 0.353 62.325 62.100 -0.212 0.000 1.023 26 T CB -1.390 67.431 68.868 -0.079 0.000 1.158 26 T HN 0.024 8.180 8.240 -0.076 0.038 0.590 27 L N -0.033 120.986 121.223 -0.339 0.000 3.122 27 L HA 0.190 4.525 4.340 -0.009 0.000 0.296 27 L C -1.593 175.166 176.870 -0.185 0.000 1.040 27 L CA -0.039 54.744 54.840 -0.094 0.000 1.164 27 L CB 2.825 44.967 42.059 0.138 0.000 1.990 27 L HN -0.652 7.059 8.230 -0.742 0.073 0.579 28 Y N -6.014 114.162 120.300 -0.207 0.000 2.568 28 Y HA 0.216 4.149 4.550 -1.028 0.000 0.327 28 Y C -0.578 175.126 175.900 -0.327 0.000 1.163 28 Y CA -2.224 55.528 58.100 -0.579 0.000 1.219 28 Y CB 1.234 39.310 38.460 -0.639 0.000 1.308 28 Y HN -0.891 6.606 8.280 -1.304 0.000 0.503 29 T N 0.005 114.527 114.554 -0.054 0.000 3.042 29 T HA -0.018 4.329 4.350 -0.004 0.000 0.245 29 T C -0.407 174.351 174.700 0.098 0.000 1.029 29 T CA 0.930 63.040 62.100 0.017 0.000 1.120 29 T CB 1.315 70.168 68.868 -0.026 0.000 0.917 29 T HN 0.662 8.649 8.240 -0.250 0.103 0.467 30 A N 1.543 124.381 122.820 0.029 0.000 2.500 30 A HA 0.208 4.537 4.320 0.014 0.000 0.288 30 A C -2.393 175.081 177.584 -0.185 0.000 1.045 30 A CA 0.034 52.048 52.037 -0.038 0.000 0.830 30 A CB 2.156 21.136 19.000 -0.033 0.000 1.337 30 A HN -0.670 7.444 8.150 -0.060 0.000 0.400 31 V N 4.779 124.520 119.914 -0.287 0.000 2.546 31 V HA 0.362 4.266 4.120 -0.360 0.000 0.284 31 V C -0.423 175.578 176.094 -0.156 0.000 1.050 31 V CA -1.188 60.916 62.300 -0.327 0.000 0.981 31 V CB 2.429 33.975 31.823 -0.462 0.000 0.990 31 V HN 0.247 8.285 8.190 -0.254 0.000 0.474 32 S N 8.647 124.286 115.700 -0.101 0.000 2.578 32 S HA 0.269 4.703 4.470 -0.059 0.000 0.283 32 S C 0.234 174.844 174.600 0.016 0.000 1.195 32 S CA -0.543 57.633 58.200 -0.041 0.000 1.050 32 S CB 1.568 64.754 63.200 -0.023 0.000 1.012 32 S HN 0.000 8.243 8.310 -0.112 0.000 0.511 33 S N 0.958 116.671 115.700 0.023 0.000 2.580 33 S HA -0.095 4.398 4.470 0.039 0.000 0.266 33 S C 0.412 175.100 174.600 0.147 0.000 1.354 33 S CA -0.033 58.202 58.200 0.058 0.000 1.008 33 S CB 0.631 63.853 63.200 0.037 0.000 0.898 33 S HN 0.203 8.506 8.310 -0.011 0.000 0.555 34 T N 5.423 120.042 114.554 0.109 0.000 2.853 34 T HA -0.164 4.227 4.350 0.069 0.000 0.298 34 T C -0.677 174.124 174.700 0.168 0.000 0.978 34 T CA 1.464 63.619 62.100 0.092 0.000 1.152 34 T CB -0.103 68.781 68.868 0.027 0.000 0.914 34 T HN 0.176 8.458 8.240 0.070 0.000 0.539 35 W N 5.876 127.124 121.300 -0.087 0.000 3.003 35 W HA 0.344 4.973 4.660 -0.051 0.000 0.362 35 W C -3.321 173.144 176.519 -0.089 0.000 1.213 35 W CA -1.230 56.059 57.345 -0.093 0.000 1.157 35 W CB 2.210 31.582 29.460 -0.146 0.000 1.493 35 W HN 0.904 8.973 8.180 -0.184 0.000 0.589 36 H N -1.379 117.507 119.070 -0.307 0.000 2.932 36 H HA 0.205 3.877 4.556 -1.473 0.000 0.307 36 H C -1.537 173.609 175.328 -0.303 0.000 1.391 36 H CA -0.439 55.175 56.048 -0.724 0.000 1.130 36 H CB 3.275 32.838 29.762 -0.331 0.000 1.836 36 H HN -0.083 8.401 8.280 0.340 0.000 0.522 37 W N 1.517 122.088 121.300 -1.216 0.000 2.510 37 W HA 0.037 4.692 4.660 -0.009 0.000 0.388 37 W C -0.442 175.998 176.519 -0.133 0.000 1.092 37 W CA -1.557 55.519 57.345 -0.450 0.000 1.562 37 W CB -0.679 28.484 29.460 -0.494 0.000 1.603 37 W HN 0.330 6.948 8.180 -2.604 0.000 0.396 38 T N 4.255 118.994 114.554 0.309 0.000 2.860 38 T HA -0.132 4.422 4.350 0.339 0.000 0.299 38 T C 0.614 175.454 174.700 0.234 0.000 1.045 38 T CA 0.530 62.801 62.100 0.286 0.000 1.071 38 T CB 0.775 69.773 68.868 0.217 0.000 0.985 38 T HN -0.298 8.128 8.240 0.311 0.000 0.537 39 G N 2.701 111.614 108.800 0.189 0.000 2.523 39 G HA2 -0.009 4.042 3.960 0.151 0.000 0.291 39 G HA3 -0.009 4.052 3.960 0.169 0.000 0.291 39 G C -1.918 173.077 174.900 0.158 0.000 1.450 39 G CA -0.024 45.174 45.100 0.164 0.000 0.790 39 G HN -0.205 8.192 8.290 0.178 0.000 0.496 40 H N -1.277 117.831 119.070 0.064 0.000 2.319 40 H HA -0.256 4.326 4.556 0.044 0.000 0.297 40 H C -0.043 175.310 175.328 0.042 0.000 1.097 40 H CA 1.884 57.960 56.048 0.046 0.000 1.285 40 H CB 0.429 30.212 29.762 0.035 0.000 1.368 40 H HN 0.003 8.430 8.280 0.246 0.000 0.495 41 N N -0.519 118.328 118.700 0.245 0.000 2.476 41 N HA 0.175 5.007 4.740 0.154 0.000 0.257 41 N C -0.639 174.940 175.510 0.115 0.000 0.970 41 N CA -0.303 52.836 53.050 0.148 0.000 0.938 41 N CB 0.974 39.514 38.487 0.088 0.000 1.144 41 N HN -0.092 8.421 8.380 0.222 0.000 0.500 42 V N 0.505 120.475 119.914 0.093 0.000 3.553 42 V HA 0.249 4.455 4.120 0.143 0.000 0.287 42 V C -0.279 175.845 176.094 0.051 0.000 1.111 42 V CA -0.721 61.635 62.300 0.093 0.000 0.950 42 V CB 0.968 32.830 31.823 0.066 0.000 1.243 42 V HN 0.374 8.611 8.190 0.078 0.000 0.443 43 K N 0.204 120.628 120.400 0.039 0.000 2.642 43 K HA 0.031 4.352 4.320 0.001 0.000 0.214 43 K C -0.250 176.324 176.600 -0.043 0.000 1.451 43 K CA 0.368 56.668 56.287 0.022 0.000 0.917 43 K CB 0.753 33.306 32.500 0.089 0.000 1.779 43 K HN 0.256 8.534 8.250 0.048 0.000 0.447 44 H N -1.962 117.090 119.070 -0.030 0.000 3.590 44 H HA 0.150 4.680 4.556 -0.044 0.000 0.318 44 H C -1.427 173.832 175.328 -0.115 0.000 1.648 44 H CA -0.503 55.512 56.048 -0.055 0.000 1.174 44 H CB 1.522 31.262 29.762 -0.035 0.000 1.702 44 H HN -0.108 8.217 8.280 0.076 0.000 0.713 45 K N 2.679 123.175 120.400 0.160 0.000 2.310 45 K HA 0.144 4.403 4.320 -0.101 0.000 0.290 45 K C -0.020 176.521 176.600 -0.098 0.000 1.077 45 K CA 0.460 56.729 56.287 -0.030 0.000 0.922 45 K CB 0.359 32.860 32.500 0.002 0.000 1.057 45 K HN 0.206 8.660 8.250 0.339 0.000 0.479 46 S N 3.870 119.436 115.700 -0.224 0.000 3.025 46 S HA 0.181 4.800 4.470 -0.084 -0.199 0.251 46 S C -0.826 173.676 174.600 -0.163 0.000 0.954 46 S CA -0.701 57.408 58.200 -0.152 0.000 1.092 46 S CB 0.964 64.124 63.200 -0.066 0.000 1.079 46 S HN 0.309 8.394 8.310 -0.376 0.000 0.543 47 A N 1.896 124.589 122.820 -0.211 0.000 2.639 47 A HA -0.224 3.982 4.320 -0.190 0.000 0.229 47 A C -1.305 176.132 177.584 -0.244 0.000 1.062 47 A CA 1.508 53.428 52.037 -0.195 0.000 0.761 47 A CB 0.476 19.391 19.000 -0.142 0.000 0.988 47 A HN -0.268 7.760 8.150 -0.204 0.000 0.510 48 I N -2.200 118.084 120.570 -0.477 0.000 2.802 48 I HA 0.361 4.304 4.170 -0.379 0.000 0.298 48 I C -1.625 174.069 176.117 -0.704 0.000 1.176 48 I CA -0.770 60.155 61.300 -0.626 0.000 1.025 48 I CB 4.158 41.612 38.000 -0.910 0.000 1.243 48 I HN 0.790 8.540 8.210 -0.572 0.117 0.424 49 V N 3.471 123.151 119.914 -0.391 0.000 3.164 49 V HA 0.477 4.633 4.120 0.060 0.000 0.313 49 V C -1.948 174.093 176.094 -0.088 0.000 1.188 49 V CA -2.594 59.642 62.300 -0.106 0.000 1.058 49 V CB 4.768 36.582 31.823 -0.016 0.000 1.110 49 V HN -0.187 7.801 8.190 -0.337 0.000 0.453 50 T N 2.444 117.029 114.554 0.052 0.000 2.894 50 T HA 0.531 5.073 4.350 0.057 -0.158 0.309 50 T C -2.120 172.555 174.700 -0.042 0.000 1.208 50 T CA -0.358 61.787 62.100 0.076 0.000 1.016 50 T CB 3.286 72.317 68.868 0.273 0.000 1.192 50 T HN -0.112 8.174 8.240 0.077 0.000 0.491 51 L N 3.698 124.884 121.223 -0.062 0.000 2.438 51 L HA 0.482 4.653 4.340 -0.283 0.000 0.270 51 L C -1.609 175.203 176.870 -0.096 0.000 0.972 51 L CA -0.581 54.128 54.840 -0.219 0.000 0.831 51 L CB 4.701 46.505 42.059 -0.424 0.000 1.273 51 L HN 0.039 8.285 8.230 0.026 0.000 0.405 52 T N 6.568 121.020 114.554 -0.170 0.000 2.799 52 T HA 0.526 5.129 4.350 0.116 -0.183 0.286 52 T C -0.845 173.754 174.700 -0.167 0.000 0.973 52 T CA -0.153 61.928 62.100 -0.032 0.000 1.035 52 T CB 1.049 69.903 68.868 -0.023 0.000 0.932 52 T HN 0.002 8.108 8.240 -0.223 0.000 0.469 53 Y N 4.501 124.801 120.300 0.001 0.000 2.487 53 Y HA 0.214 4.778 4.550 0.023 0.000 0.337 53 Y C -0.389 175.543 175.900 0.052 0.000 1.076 53 Y CA -0.127 57.986 58.100 0.022 0.000 1.115 53 Y CB 3.052 41.517 38.460 0.008 0.000 1.235 53 Y HN -0.342 8.173 8.280 0.392 0.000 0.468 54 D N 0.035 120.540 120.400 0.175 0.000 2.363 54 D HA -0.076 4.626 4.640 0.103 0.000 0.220 54 D C -1.084 175.309 176.300 0.154 0.000 0.994 54 D CA 1.733 55.810 54.000 0.128 0.000 0.890 54 D CB 0.645 41.498 40.800 0.089 0.000 0.906 54 D HN 0.325 8.787 8.370 0.153 0.000 0.530 55 S N -5.584 110.241 115.700 0.210 0.000 2.595 55 S HA 0.064 4.628 4.470 0.156 0.000 0.270 55 S C -0.756 173.966 174.600 0.204 0.000 1.145 55 S CA -0.956 57.359 58.200 0.192 0.000 0.825 55 S CB 1.880 65.198 63.200 0.196 0.000 1.107 55 S HN -0.984 7.427 8.310 0.270 0.062 0.461 56 E N 1.813 122.124 120.200 0.185 0.000 2.072 56 E HA -0.201 4.213 4.350 0.106 0.000 0.191 56 E C 1.390 178.079 176.600 0.148 0.000 0.985 56 E CA 3.144 59.634 56.400 0.150 0.000 0.801 56 E CB 0.001 29.797 29.700 0.160 0.000 0.750 56 E HN 0.641 9.101 8.360 0.167 0.000 0.452 57 W N 0.514 121.835 121.300 0.036 0.000 2.317 57 W HA -0.300 4.505 4.660 0.023 -0.131 0.318 57 W C 2.080 178.625 176.519 0.043 0.000 1.227 57 W CA 2.777 60.141 57.345 0.031 0.000 1.269 57 W CB -0.230 29.248 29.460 0.030 0.000 1.155 57 W HN -0.243 8.162 8.180 0.375 0.000 0.484 58 Q N -1.743 118.124 119.800 0.111 0.000 2.181 58 Q HA -0.505 3.786 4.340 -0.082 0.000 0.205 58 Q C 2.113 178.110 176.000 -0.005 0.000 0.980 58 Q CA 3.499 59.330 55.803 0.046 0.000 0.862 58 Q CB -0.274 28.613 28.738 0.248 0.000 0.905 58 Q HN -0.444 8.035 8.270 0.349 0.000 0.429 59 R N -1.389 119.045 120.500 -0.111 0.000 2.083 59 R HA -0.410 3.245 4.340 -1.142 0.000 0.237 59 R C 1.990 178.123 176.300 -0.279 0.000 1.137 59 R CA 3.959 59.760 56.100 -0.498 0.000 0.951 59 R CB -0.313 29.723 30.300 -0.439 0.000 0.851 59 R HN -0.607 7.514 8.270 -0.021 0.136 0.434 60 D N -2.579 117.677 120.400 -0.240 0.000 2.218 60 D HA -0.279 4.275 4.640 -0.143 0.000 0.204 60 D C 2.238 178.408 176.300 -0.217 0.000 0.976 60 D CA 3.137 57.007 54.000 -0.218 0.000 0.853 60 D CB -1.001 39.627 40.800 -0.286 0.000 0.939 60 D HN -0.390 7.838 8.370 -0.237 0.000 0.481 61 Q N -0.760 118.885 119.800 -0.259 0.000 2.016 61 Q HA -0.308 3.881 4.340 -0.251 0.000 0.200 61 Q C 2.157 178.129 176.000 -0.047 0.000 0.978 61 Q CA 2.561 58.248 55.803 -0.193 0.000 0.833 61 Q CB -0.171 28.456 28.738 -0.186 0.000 0.895 61 Q HN -0.894 7.047 8.270 -0.314 0.140 0.427 62 F N 1.484 121.400 119.950 -0.057 0.000 2.095 62 F HA -0.393 4.150 4.527 0.026 0.000 0.298 62 F C 1.342 177.155 175.800 0.021 0.000 1.104 62 F CA 3.167 61.198 58.000 0.053 0.000 1.232 62 F CB 0.040 39.210 39.000 0.285 0.000 0.987 62 F HN -0.725 7.725 8.300 0.250 0.000 0.475 63 L N -5.215 116.070 121.223 0.104 0.000 2.261 63 L HA -0.387 3.907 4.340 -0.076 0.000 0.216 63 L C 0.913 177.702 176.870 -0.136 0.000 1.114 63 L CA 2.100 56.923 54.840 -0.029 0.000 0.777 63 L CB -0.204 41.889 42.059 0.057 0.000 0.910 63 L HN -0.536 7.852 8.230 0.264 0.000 0.440 64 S N -4.199 111.414 115.700 -0.146 0.000 2.501 64 S HA -0.090 4.317 4.470 -0.104 0.000 0.220 64 S C 1.349 175.853 174.600 -0.161 0.000 0.997 64 S CA 1.584 59.703 58.200 -0.135 0.000 0.919 64 S CB 0.368 63.487 63.200 -0.135 0.000 0.778 64 S HN -0.382 7.668 8.310 -0.131 0.181 0.523 65 Q N -1.217 118.435 119.800 -0.247 0.000 2.408 65 Q HA 0.079 4.302 4.340 -0.195 0.000 0.205 65 Q C -0.394 175.529 176.000 -0.129 0.000 0.919 65 Q CA 0.483 56.123 55.803 -0.273 0.000 0.932 65 Q CB 1.848 30.221 28.738 -0.609 0.000 1.058 65 Q HN -0.259 7.664 8.270 -0.292 0.172 0.517 66 V N -3.599 116.180 119.914 -0.226 0.000 2.638 66 V HA 0.247 4.366 4.120 -0.002 0.000 0.306 66 V C -1.889 174.151 176.094 -0.090 0.000 1.052 66 V CA -2.792 59.434 62.300 -0.122 0.000 0.885 66 V CB 1.538 33.218 31.823 -0.237 0.000 0.999 66 V HN -0.534 7.412 8.190 -0.344 0.038 0.424 67 K N 5.203 125.586 120.400 -0.027 0.000 2.276 67 K HA 0.043 4.351 4.320 -0.019 0.000 0.285 67 K C -0.289 176.322 176.600 0.018 0.000 1.062 67 K CA -0.957 55.324 56.287 -0.010 0.000 0.918 67 K CB -0.070 32.427 32.500 -0.005 0.000 1.055 67 K HN 0.118 8.362 8.250 -0.011 0.000 0.477 68 I N 7.716 128.305 120.570 0.031 0.000 2.294 68 I HA 0.107 4.327 4.170 0.084 0.000 0.295 68 I C -1.451 174.689 176.117 0.040 0.000 1.098 68 I CA -4.798 56.539 61.300 0.061 0.000 1.277 68 I CB -1.847 36.202 38.000 0.081 0.000 1.434 68 I HN 0.247 8.468 8.210 0.019 0.000 0.498 69 P HA -0.120 4.307 4.420 0.012 0.000 0.269 69 P C 0.350 177.663 177.300 0.021 0.000 1.185 69 P CA -0.123 62.989 63.100 0.019 0.000 0.769 69 P CB 0.740 32.449 31.700 0.015 0.000 0.809 70 K N -0.636 119.772 120.400 0.013 0.000 2.439 70 K HA -0.184 4.146 4.320 0.017 0.000 0.197 70 K C 0.633 177.241 176.600 0.014 0.000 1.041 70 K CA 2.135 58.431 56.287 0.013 0.000 0.970 70 K CB -0.121 32.384 32.500 0.008 0.000 0.773 70 K HN 0.407 8.662 8.250 0.008 0.000 0.479 71 T N -2.498 112.063 114.554 0.011 0.000 3.067 71 T HA -0.155 4.200 4.350 0.009 0.000 0.261 71 T C -0.254 174.456 174.700 0.017 0.000 1.110 71 T CA 1.020 63.126 62.100 0.009 0.000 1.113 71 T CB 0.193 69.061 68.868 0.000 0.000 0.917 71 T HN -0.518 7.675 8.240 0.010 0.053 0.499 72 I N 2.453 123.038 120.570 0.025 0.000 2.325 72 I HA 0.032 4.410 4.170 0.029 -0.190 0.291 72 I C -0.750 175.394 176.117 0.044 0.000 1.019 72 I CA -0.545 60.776 61.300 0.035 0.000 1.302 72 I CB 1.048 39.077 38.000 0.048 0.000 1.401 72 I HN -0.891 7.188 8.210 0.025 0.146 0.485 73 T N 9.939 124.520 114.554 0.046 0.000 2.845 73 T HA 0.152 4.529 4.350 0.046 0.000 0.288 73 T C -0.631 174.108 174.700 0.065 0.000 0.980 73 T CA -0.130 62.001 62.100 0.051 0.000 1.071 73 T CB 0.855 69.753 68.868 0.050 0.000 0.941 73 T HN 0.256 8.521 8.240 0.042 0.000 0.487 74 V N 5.934 125.886 119.914 0.064 0.000 3.262 74 V HA 0.206 4.499 4.120 0.086 -0.121 0.313 74 V C 0.437 176.572 176.094 0.069 0.000 1.070 74 V CA -0.967 61.377 62.300 0.072 0.000 1.049 74 V CB 1.416 33.276 31.823 0.062 0.000 1.157 74 V HN 0.243 8.466 8.190 0.054 0.000 0.454 75 S N -0.422 115.320 115.700 0.069 0.000 2.564 75 S HA 0.299 4.787 4.470 0.029 0.000 0.274 75 S C -2.127 172.454 174.600 -0.031 0.000 1.124 75 S CA -0.366 57.861 58.200 0.045 0.000 0.869 75 S CB 2.526 65.804 63.200 0.130 0.000 1.105 75 S HN -0.134 8.217 8.310 0.070 0.000 0.472 76 T N -0.363 114.133 114.554 -0.096 0.000 2.886 76 T HA 0.369 4.576 4.350 -0.237 0.000 0.292 76 T C -0.780 173.685 174.700 -0.391 0.000 1.012 76 T CA -1.437 60.528 62.100 -0.225 0.000 0.982 76 T CB 1.826 70.603 68.868 -0.152 0.000 1.018 76 T HN 0.054 8.249 8.240 -0.075 0.000 0.451 77 G N 2.457 110.814 108.800 -0.738 0.000 2.489 77 G HA2 0.108 3.558 3.960 -0.849 0.000 0.305 77 G HA3 0.108 3.800 3.960 -0.446 0.000 0.305 77 G C -2.955 171.127 174.900 -1.364 0.000 1.311 77 G CA 0.540 45.113 45.100 -0.878 0.000 0.813 77 G HN -0.041 7.786 8.290 -0.773 0.000 0.480 78 F N -2.404 117.552 119.950 0.011 0.000 2.631 78 F HA 0.835 5.582 4.527 0.023 -0.206 0.308 78 F C -1.043 174.763 175.800 0.009 0.000 1.097 78 F CA -1.980 56.029 58.000 0.015 0.000 0.952 78 F CB 4.018 43.027 39.000 0.016 0.000 1.307 78 F HN -0.159 8.053 8.300 -0.147 0.000 0.450 79 M N 0.901 120.616 119.600 0.191 0.000 2.821 79 M HA 0.371 4.901 4.480 0.082 0.000 0.304 79 M C -1.885 174.468 176.300 0.088 0.000 1.233 79 M CA -0.769 54.591 55.300 0.100 0.000 0.851 79 M CB 2.962 35.597 32.600 0.057 0.000 1.723 79 M HN 0.431 8.855 8.290 0.224 0.000 0.493 80 S N 1.122 116.854 115.700 0.053 0.000 2.775 80 S HA 0.341 4.835 4.470 0.041 0.000 0.277 80 S C -2.111 172.503 174.600 0.023 0.000 1.156 80 S CA -0.390 57.833 58.200 0.038 0.000 1.081 80 S CB -0.056 63.164 63.200 0.034 0.000 1.054 80 S HN 0.163 8.498 8.310 0.042 0.000 0.482 81 I N 0.000 120.582 120.570 0.019 0.000 0.000 81 I HA 0.000 4.174 4.170 0.007 0.000 0.000 81 I CA 0.000 61.306 61.300 0.010 0.000 0.000 81 I CB 0.000 38.004 38.000 0.006 0.000 0.000 81 I HN 0.000 8.224 8.210 0.024 0.000 0.000