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 2hgc_1_A DATA FIRST_RESID 5 DATA SEQUENCE KLRYAILKEI FEGNTPLSEN DIGVTEDQFD DAVNFLKREG YIIGVHYSDD DATA SEQUENCE RPHLYKLGPE LTEKGENYLK ENGTWSKA 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 5 K HA 0.000 4.553 4.320 0.389 0.000 0.000 5 K C 0.000 176.539 176.600 -0.102 0.000 0.000 5 K CA 0.000 56.382 56.287 0.159 0.000 0.000 5 K CB 0.000 32.597 32.500 0.162 0.000 0.000 6 L N 0.899 122.056 121.223 -0.109 0.000 2.640 6 L HA 0.180 4.325 4.340 -0.326 0.000 0.230 6 L C 1.067 177.833 176.870 -0.174 0.000 1.123 6 L CA 0.550 55.276 54.840 -0.190 0.000 0.900 6 L CB -0.510 41.486 42.059 -0.105 0.000 1.146 6 L HN 0.185 8.381 8.230 -0.058 0.000 0.484 7 R N -0.608 119.829 120.500 -0.105 0.000 2.061 7 R HA -0.354 3.927 4.340 -0.098 0.000 0.230 7 R C 1.719 177.987 176.300 -0.052 0.000 1.140 7 R CA 3.103 59.162 56.100 -0.068 0.000 0.940 7 R CB -0.762 29.530 30.300 -0.014 0.000 0.839 7 R HN 0.094 8.331 8.270 -0.073 -0.011 0.429 8 Y N 0.062 120.317 120.300 -0.075 0.000 2.181 8 Y HA -0.392 4.179 4.550 0.035 0.000 0.288 8 Y C 0.917 176.688 175.900 -0.215 0.000 1.146 8 Y CA 3.217 61.267 58.100 -0.083 0.000 1.164 8 Y CB -0.759 37.617 38.460 -0.140 0.000 0.982 8 Y HN 0.202 8.583 8.280 0.169 0.000 0.515 9 A N -0.402 122.090 122.820 -0.546 0.000 1.908 9 A HA -0.375 3.438 4.320 -0.845 0.000 0.218 9 A C 2.160 179.490 177.584 -0.424 0.000 1.181 9 A CA 2.971 54.624 52.037 -0.640 0.000 0.627 9 A CB -0.979 17.660 19.000 -0.602 0.000 0.818 9 A HN 0.045 7.948 8.150 -0.390 0.014 0.445 10 I N -1.952 118.451 120.570 -0.279 0.000 2.353 10 I HA -0.490 3.627 4.170 -0.088 0.000 0.248 10 I C 1.848 177.868 176.117 -0.162 0.000 1.119 10 I CA 3.896 65.102 61.300 -0.157 0.000 1.417 10 I CB -0.037 37.878 38.000 -0.141 0.000 1.078 10 I HN -0.369 7.681 8.210 -0.267 0.000 0.421 11 L N -0.227 120.872 121.223 -0.208 0.000 2.012 11 L HA -0.535 3.759 4.340 -0.076 0.000 0.210 11 L C 1.904 178.693 176.870 -0.134 0.000 1.073 11 L CA 3.760 58.518 54.840 -0.137 0.000 0.748 11 L CB -0.518 41.484 42.059 -0.094 0.000 0.891 11 L HN -0.263 7.762 8.230 -0.234 0.065 0.431 12 K N -1.263 118.926 120.400 -0.352 0.000 2.097 12 K HA -0.482 3.740 4.320 -0.163 0.000 0.206 12 K C 2.132 178.693 176.600 -0.064 0.000 1.049 12 K CA 3.903 60.023 56.287 -0.279 0.000 0.933 12 K CB -0.214 31.939 32.500 -0.578 0.000 0.717 12 K HN 0.334 8.236 8.250 -0.580 0.000 0.442 13 E N -0.670 119.470 120.200 -0.099 0.000 2.110 13 E HA -0.251 4.091 4.350 -0.014 0.000 0.193 13 E C 2.827 179.445 176.600 0.030 0.000 0.988 13 E CA 2.923 59.310 56.400 -0.022 0.000 0.804 13 E CB -0.383 29.306 29.700 -0.019 0.000 0.745 13 E HN -0.680 7.488 8.360 -0.182 0.083 0.458 14 I N 0.140 120.734 120.570 0.040 0.000 2.252 14 I HA -0.484 3.719 4.170 0.056 0.000 0.245 14 I C 1.688 177.853 176.117 0.081 0.000 1.102 14 I CA 3.790 65.126 61.300 0.060 0.000 1.385 14 I CB -0.101 37.928 38.000 0.048 0.000 1.064 14 I HN -0.040 8.091 8.210 0.005 0.082 0.414 15 F N 0.408 120.339 119.950 -0.032 0.000 2.069 15 F HA -0.453 4.074 4.527 -0.000 0.000 0.298 15 F C 1.057 176.853 175.800 -0.007 0.000 1.113 15 F CA 3.504 61.495 58.000 -0.014 0.000 1.214 15 F CB 0.485 39.475 39.000 -0.017 0.000 0.978 15 F HN -0.094 8.254 8.300 0.215 0.081 0.474 16 E N -3.805 116.447 120.200 0.086 0.000 2.415 16 E HA -0.017 4.234 4.350 -0.165 0.000 0.197 16 E C 1.925 178.506 176.600 -0.032 0.000 1.007 16 E CA 0.375 56.768 56.400 -0.011 0.000 0.890 16 E CB 0.056 29.823 29.700 0.111 0.000 0.891 16 E HN -0.333 8.148 8.360 0.202 0.000 0.496 17 G N -0.242 108.553 108.800 -0.008 0.000 2.448 17 G HA2 -0.288 3.667 3.960 -0.009 0.000 0.218 17 G HA3 -0.288 3.785 3.960 0.004 -0.111 0.218 17 G C 0.422 175.308 174.900 -0.024 0.000 1.135 17 G CA -0.126 44.968 45.100 -0.009 0.000 0.784 17 G HN -0.159 8.051 8.290 0.019 0.091 0.543 18 N N -3.129 115.545 118.700 -0.043 0.000 2.936 18 N HA -0.407 4.287 4.740 -0.076 0.000 0.236 18 N C -1.738 173.766 175.510 -0.009 0.000 0.930 18 N CA 1.088 54.108 53.050 -0.048 0.000 0.966 18 N CB -0.494 37.962 38.487 -0.052 0.000 1.090 18 N HN -0.192 8.137 8.380 -0.051 0.020 0.592 19 T N -5.276 109.283 114.554 0.008 0.000 0.541 19 T HA -0.219 4.148 4.350 0.029 0.000 0.774 19 T C -2.080 172.637 174.700 0.029 0.000 0.992 19 T CA 0.585 62.702 62.100 0.027 0.000 4.077 19 T CB -0.887 68.008 68.868 0.045 0.000 2.303 19 T HN -0.249 7.878 8.240 0.004 0.115 0.398 20 P HA 0.185 4.623 4.420 0.030 0.000 0.278 20 P C -1.408 175.888 177.300 -0.007 0.000 1.266 20 P CA -0.647 62.462 63.100 0.014 0.000 0.807 20 P CB 0.500 32.198 31.700 -0.004 0.000 1.094 21 L N -5.286 115.923 121.223 -0.023 0.000 2.434 21 L HA 0.430 4.724 4.340 -0.077 0.000 0.260 21 L C -1.515 175.198 176.870 -0.262 0.000 0.983 21 L CA -1.197 53.593 54.840 -0.083 0.000 0.820 21 L CB 2.400 44.449 42.059 -0.017 0.000 1.361 21 L HN -0.465 7.768 8.230 0.004 0.000 0.410 22 S N -0.290 115.238 115.700 -0.287 0.000 2.669 22 S HA 0.149 4.332 4.470 -0.479 0.000 0.270 22 S C 0.723 174.948 174.600 -0.624 0.000 1.225 22 S CA -0.928 57.023 58.200 -0.416 0.000 0.991 22 S CB 1.696 64.755 63.200 -0.236 0.000 0.987 22 S HN 0.156 8.353 8.310 -0.188 0.000 0.552 23 E N 3.604 123.407 120.200 -0.661 0.000 2.060 23 E HA -0.235 3.703 4.350 -0.688 0.000 0.189 23 E C 1.979 178.448 176.600 -0.220 0.000 0.974 23 E CA 2.969 59.050 56.400 -0.531 0.000 0.808 23 E CB -0.139 29.350 29.700 -0.352 0.000 0.768 23 E HN 0.512 8.555 8.360 -0.529 0.000 0.453 24 N N -1.036 117.560 118.700 -0.173 0.000 2.309 24 N HA -0.295 4.528 4.740 -0.071 -0.125 0.182 24 N C 0.696 176.153 175.510 -0.088 0.000 1.018 24 N CA 2.068 55.059 53.050 -0.098 0.000 0.876 24 N CB 0.321 38.761 38.487 -0.079 0.000 0.972 24 N HN -0.415 7.845 8.380 -0.200 0.000 0.434 25 D N -0.864 119.465 120.400 -0.119 0.000 2.123 25 D HA -0.204 4.396 4.640 -0.066 0.000 0.200 25 D C 1.226 177.484 176.300 -0.070 0.000 0.976 25 D CA 2.458 56.404 54.000 -0.090 0.000 0.831 25 D CB 0.294 41.032 40.800 -0.104 0.000 0.974 25 D HN -0.723 7.425 8.370 -0.168 0.121 0.469 26 I N -2.778 117.742 120.570 -0.084 0.000 2.439 26 I HA -0.166 3.984 4.170 -0.033 0.000 0.251 26 I C -0.078 176.023 176.117 -0.026 0.000 1.139 26 I CA 0.461 61.738 61.300 -0.038 0.000 1.438 26 I CB 1.046 39.054 38.000 0.013 0.000 1.085 26 I HN -0.624 7.503 8.210 -0.138 0.000 0.427 27 G N -2.324 106.459 108.800 -0.029 0.000 2.161 27 G HA2 -0.205 3.744 3.960 -0.018 0.000 0.140 27 G HA3 -0.205 3.750 3.960 -0.008 0.000 0.140 27 G C -1.006 173.892 174.900 -0.003 0.000 1.040 27 G CA -0.359 44.732 45.100 -0.014 0.000 0.735 27 G HN -0.265 7.994 8.290 -0.050 0.000 0.496 28 V N -5.566 114.348 119.914 -0.001 0.000 3.156 28 V HA 0.744 4.919 4.120 0.015 -0.046 0.311 28 V C -1.503 174.595 176.094 0.006 0.000 1.208 28 V CA -2.974 59.337 62.300 0.019 0.000 1.063 28 V CB 3.094 34.954 31.823 0.061 0.000 1.098 28 V HN -0.002 8.077 8.190 -0.018 0.100 0.452 29 T N -4.530 110.036 114.554 0.020 0.000 2.824 29 T HA 0.302 4.646 4.350 -0.010 0.000 0.277 29 T C 1.375 176.093 174.700 0.030 0.000 0.975 29 T CA -1.402 60.704 62.100 0.011 0.000 0.966 29 T CB 1.955 70.831 68.868 0.013 0.000 1.054 29 T HN 0.274 8.926 8.240 0.028 -0.395 0.533 30 E N 1.080 121.288 120.200 0.012 0.000 2.038 30 E HA -0.498 3.855 4.350 0.006 0.000 0.195 30 E C 1.831 178.479 176.600 0.080 0.000 1.000 30 E CA 4.449 60.866 56.400 0.027 0.000 0.803 30 E CB -0.395 29.308 29.700 0.005 0.000 0.750 30 E HN 0.676 9.036 8.360 -0.001 0.000 0.448 31 D N -1.089 119.343 120.400 0.053 0.000 2.219 31 D HA -0.210 4.462 4.640 0.054 0.000 0.205 31 D C 2.415 178.745 176.300 0.051 0.000 0.970 31 D CA 3.684 57.714 54.000 0.049 0.000 0.851 31 D CB -0.501 40.318 40.800 0.031 0.000 0.943 31 D HN 0.271 8.663 8.370 0.036 0.000 0.488 32 Q N 0.100 119.934 119.800 0.057 0.000 2.046 32 Q HA -0.320 4.028 4.340 0.014 0.000 0.200 32 Q C 1.991 178.030 176.000 0.066 0.000 0.975 32 Q CA 3.159 58.989 55.803 0.045 0.000 0.836 32 Q CB 0.147 28.910 28.738 0.041 0.000 0.896 32 Q HN -0.750 7.535 8.270 0.057 0.019 0.428 33 F N 1.823 121.745 119.950 -0.047 0.000 2.102 33 F HA -0.457 4.034 4.527 -0.060 0.000 0.298 33 F C 1.024 176.794 175.800 -0.051 0.000 1.105 33 F CA 3.579 61.544 58.000 -0.058 0.000 1.239 33 F CB 0.223 39.180 39.000 -0.072 0.000 0.991 33 F HN -0.069 8.371 8.300 0.232 0.000 0.474 34 D N 0.028 120.493 120.400 0.109 0.000 2.106 34 D HA -0.507 4.135 4.640 0.003 0.000 0.191 34 D C 1.712 177.998 176.300 -0.023 0.000 0.997 34 D CA 4.330 58.347 54.000 0.028 0.000 0.834 34 D CB -0.185 40.658 40.800 0.071 0.000 0.956 34 D HN 0.401 8.782 8.370 0.202 0.110 0.448 35 D N -0.296 120.102 120.400 -0.003 0.000 2.117 35 D HA -0.300 4.363 4.640 0.038 0.000 0.197 35 D C 1.956 178.254 176.300 -0.004 0.000 0.987 35 D CA 3.292 57.296 54.000 0.006 0.000 0.829 35 D CB 0.251 41.045 40.800 -0.010 0.000 0.961 35 D HN -0.207 8.063 8.370 0.014 0.108 0.460 36 A N 0.335 123.107 122.820 -0.079 0.000 1.858 36 A HA -0.256 4.050 4.320 -0.024 0.000 0.216 36 A C 2.251 179.771 177.584 -0.106 0.000 1.190 36 A CA 3.274 55.252 52.037 -0.098 0.000 0.617 36 A CB -0.583 18.301 19.000 -0.193 0.000 0.827 36 A HN -0.261 7.824 8.150 -0.094 0.009 0.443 37 V N -0.930 118.823 119.914 -0.267 0.000 2.343 37 V HA -0.554 3.409 4.120 -0.261 0.000 0.247 37 V C 2.439 178.475 176.094 -0.096 0.000 1.051 37 V CA 4.197 66.340 62.300 -0.261 0.000 1.036 37 V CB -1.076 30.508 31.823 -0.398 0.000 0.654 37 V HN 0.225 8.190 8.190 -0.374 0.000 0.451 38 N N 0.267 118.954 118.700 -0.021 0.000 2.120 38 N HA -0.259 4.519 4.740 0.065 0.000 0.188 38 N C 2.511 178.079 175.510 0.096 0.000 1.024 38 N CA 3.018 56.109 53.050 0.069 0.000 0.852 38 N CB -0.285 38.275 38.487 0.122 0.000 1.003 38 N HN -0.022 8.334 8.380 -0.040 0.000 0.424 39 F N 2.505 122.440 119.950 -0.024 0.000 2.102 39 F HA -0.290 4.244 4.527 0.011 0.000 0.298 39 F C 1.127 176.947 175.800 0.034 0.000 1.105 39 F CA 3.583 61.581 58.000 -0.003 0.000 1.239 39 F CB 0.171 39.157 39.000 -0.023 0.000 0.991 39 F HN 0.104 8.536 8.300 0.221 0.000 0.474 40 L N -2.060 119.189 121.223 0.042 0.000 2.131 40 L HA -0.542 3.897 4.340 0.164 0.000 0.210 40 L C 1.796 178.670 176.870 0.007 0.000 1.092 40 L CA 3.220 58.091 54.840 0.052 0.000 0.759 40 L CB -0.615 41.455 42.059 0.017 0.000 0.903 40 L HN 0.513 8.823 8.230 0.133 0.000 0.435 41 K N -0.198 120.176 120.400 -0.044 0.000 2.057 41 K HA -0.219 4.284 4.320 -0.056 -0.217 0.206 41 K C 2.594 179.138 176.600 -0.093 0.000 1.050 41 K CA 2.877 59.128 56.287 -0.059 0.000 0.935 41 K CB -0.157 32.316 32.500 -0.044 0.000 0.715 41 K HN 0.067 8.286 8.250 -0.033 0.011 0.439 42 R N -1.541 118.888 120.500 -0.118 0.000 2.066 42 R HA -0.236 4.051 4.340 -0.088 0.000 0.232 42 R C 2.001 178.166 176.300 -0.225 0.000 1.131 42 R CA 2.749 58.765 56.100 -0.141 0.000 0.955 42 R CB -0.090 30.136 30.300 -0.123 0.000 0.851 42 R HN -0.350 7.766 8.270 -0.106 0.091 0.432 43 E N -4.927 115.056 120.200 -0.361 0.000 2.274 43 E HA -0.033 4.106 4.350 -0.351 0.000 0.194 43 E C 0.100 176.417 176.600 -0.472 0.000 0.996 43 E CA 0.313 56.451 56.400 -0.437 0.000 0.840 43 E CB 0.927 30.291 29.700 -0.560 0.000 0.772 43 E HN -0.254 7.854 8.360 -0.420 0.000 0.491 44 G N -2.957 105.615 108.800 -0.380 0.000 2.392 44 G HA2 -0.313 3.528 3.960 -0.199 0.000 0.215 44 G HA3 -0.313 3.454 3.960 -0.322 0.000 0.215 44 G C 0.320 174.979 174.900 -0.401 0.000 1.097 44 G CA 0.213 45.118 45.100 -0.326 0.000 0.840 44 G HN -0.402 7.606 8.290 -0.275 0.118 0.492 45 Y N -1.645 118.571 120.300 -0.141 0.000 2.441 45 Y HA 0.281 4.783 4.550 -0.081 0.000 0.288 45 Y C -0.421 175.447 175.900 -0.054 0.000 1.118 45 Y CA 1.110 59.150 58.100 -0.100 0.000 1.215 45 Y CB 2.014 40.395 38.460 -0.130 0.000 1.118 45 Y HN 0.407 8.542 8.280 -0.065 0.106 0.547 46 I N -6.944 113.671 120.570 0.076 0.000 2.994 46 I HA 0.917 5.263 4.170 0.043 -0.151 0.306 46 I C -1.868 174.238 176.117 -0.019 0.000 1.195 46 I CA -2.130 59.189 61.300 0.031 0.000 1.001 46 I CB 3.865 41.880 38.000 0.025 0.000 1.244 46 I HN -0.791 7.453 8.210 0.056 0.000 0.437 47 I N -4.072 116.483 120.570 -0.024 0.000 3.239 47 I HA 0.570 4.698 4.170 -0.070 0.000 0.314 47 I C -0.254 175.823 176.117 -0.066 0.000 1.126 47 I CA -2.170 59.098 61.300 -0.052 0.000 0.973 47 I CB 3.002 40.978 38.000 -0.040 0.000 1.252 47 I HN 0.829 8.931 8.210 -0.004 0.106 0.463 48 G N -1.628 107.096 108.800 -0.126 0.000 2.141 48 G HA2 -0.235 3.587 3.960 -0.231 0.000 0.231 48 G HA3 -0.235 3.836 3.960 -0.046 -0.138 0.231 48 G C -1.530 173.179 174.900 -0.320 0.000 0.984 48 G CA 0.257 45.252 45.100 -0.176 0.000 0.660 48 G HN 0.473 8.679 8.290 -0.140 0.000 0.525 49 V N 0.542 120.266 119.914 -0.316 0.000 2.415 49 V HA -0.226 3.754 4.120 -0.232 0.000 0.267 49 V C -0.468 175.355 176.094 -0.451 0.000 1.042 49 V CA 0.314 62.417 62.300 -0.329 0.000 1.000 49 V CB -1.049 30.593 31.823 -0.302 0.000 1.015 49 V HN -0.615 7.386 8.190 -0.246 0.041 0.478 50 H N 8.287 127.291 119.070 -0.109 0.000 2.459 50 H HA 0.317 4.899 4.556 0.044 0.000 0.332 50 H C -1.265 174.010 175.328 -0.089 0.000 1.094 50 H CA -1.683 54.371 56.048 0.010 0.000 1.224 50 H CB 2.467 32.394 29.762 0.276 0.000 1.449 50 H HN -0.043 8.203 8.280 -0.055 0.000 0.484 51 Y N 3.681 124.127 120.300 0.244 0.000 2.310 51 Y HA 0.287 5.160 4.550 0.227 -0.187 0.326 51 Y C -0.445 175.578 175.900 0.204 0.000 1.151 51 Y CA 0.867 59.090 58.100 0.204 0.000 1.195 51 Y CB 0.937 39.476 38.460 0.131 0.000 1.210 51 Y HN 0.509 9.030 8.280 0.402 0.000 0.483 52 S N 1.470 117.374 115.700 0.340 0.000 3.316 52 S HA 0.019 4.584 4.470 0.158 0.000 0.174 52 S C 1.023 175.697 174.600 0.123 0.000 0.734 52 S CA -0.430 57.862 58.200 0.153 0.000 0.861 52 S CB 1.547 64.694 63.200 -0.089 0.000 1.009 52 S HN -0.158 8.418 8.310 0.443 0.000 0.728 53 D N 1.551 122.006 120.400 0.092 0.000 2.092 53 D HA -0.174 4.503 4.640 0.062 0.000 0.193 53 D C 0.670 177.050 176.300 0.133 0.000 0.994 53 D CA 2.317 56.377 54.000 0.100 0.000 0.828 53 D CB 0.287 41.154 40.800 0.111 0.000 0.963 53 D HN 0.272 8.653 8.370 0.018 0.000 0.450 54 D N -3.692 116.829 120.400 0.202 0.000 1.756 54 D HA -0.024 4.692 4.640 0.127 0.000 0.648 54 D C -1.049 175.418 176.300 0.278 0.000 0.769 54 D CA 0.809 54.912 54.000 0.172 0.000 1.133 54 D CB 1.667 42.532 40.800 0.109 0.000 1.444 54 D HN -0.153 8.383 8.370 0.276 0.000 0.482 55 R N -0.319 120.375 120.500 0.324 0.000 2.758 55 R HA 0.544 5.118 4.340 0.389 0.000 0.265 55 R C -2.381 174.075 176.300 0.260 0.000 1.016 55 R CA -3.066 53.215 56.100 0.302 0.000 1.040 55 R CB 0.273 30.641 30.300 0.114 0.000 1.152 55 R HN 0.090 8.899 8.270 0.322 -0.345 0.503 56 P HA -0.095 4.138 4.420 -0.568 -0.154 0.267 56 P C -1.095 176.041 177.300 -0.273 0.000 1.205 56 P CA 0.022 62.927 63.100 -0.325 0.000 0.765 56 P CB 0.415 31.896 31.700 -0.365 0.000 0.828 57 H N 3.555 122.517 119.070 -0.179 0.000 2.589 57 H HA 0.318 4.793 4.556 -0.136 0.000 0.351 57 H C -1.018 174.061 175.328 -0.415 0.000 1.074 57 H CA -0.772 55.131 56.048 -0.242 0.000 1.203 57 H CB 3.908 33.504 29.762 -0.277 0.000 1.558 57 H HN 0.848 8.983 8.280 -0.061 0.108 0.522 58 L N 2.727 123.807 121.223 -0.237 0.000 2.307 58 L HA 0.211 4.457 4.340 -0.156 0.000 0.282 58 L C -0.651 176.025 176.870 -0.323 0.000 1.051 58 L CA -0.647 54.072 54.840 -0.201 0.000 0.804 58 L CB 0.992 43.047 42.059 -0.008 0.000 1.197 58 L HN 0.396 8.539 8.230 -0.145 0.000 0.431 59 Y N 2.295 122.652 120.300 0.096 0.000 2.732 59 Y HA 0.146 4.728 4.550 0.055 0.000 0.327 59 Y C -0.407 175.518 175.900 0.043 0.000 1.162 59 Y CA -1.905 56.232 58.100 0.062 0.000 1.238 59 Y CB 1.996 40.485 38.460 0.048 0.000 1.443 59 Y HN -0.178 8.165 8.280 0.105 0.000 0.584 60 K N -2.826 117.704 120.400 0.218 0.000 2.459 60 K HA -0.137 4.432 4.320 0.084 -0.198 0.193 60 K C -0.527 176.127 176.600 0.089 0.000 1.030 60 K CA 0.559 56.912 56.287 0.109 0.000 1.026 60 K CB 0.442 32.987 32.500 0.075 0.000 0.809 60 K HN 0.034 8.444 8.250 0.266 0.000 0.504 61 L N -1.802 119.495 121.223 0.124 0.000 2.614 61 L HA 0.126 4.508 4.340 0.070 0.000 0.264 61 L C -1.487 175.465 176.870 0.138 0.000 0.940 61 L CA 0.059 54.953 54.840 0.090 0.000 0.903 61 L CB 1.189 43.276 42.059 0.046 0.000 1.306 61 L HN -0.738 7.538 8.230 0.194 0.070 0.410 62 G N 3.140 112.018 108.800 0.130 0.000 4.373 62 G HA2 -0.085 3.972 3.960 0.161 0.000 0.195 62 G HA3 -0.085 4.044 3.960 0.281 0.000 0.195 62 G C -2.815 172.149 174.900 0.106 0.000 1.377 62 G CA 0.936 46.140 45.100 0.174 0.000 0.858 62 G HN 0.374 8.719 8.290 0.091 0.000 0.307 63 P HA 0.375 5.052 4.420 0.014 -0.248 0.264 63 P C -1.496 175.825 177.300 0.036 0.000 1.236 63 P CA -0.343 62.781 63.100 0.040 0.000 0.811 63 P CB -0.466 31.256 31.700 0.036 0.000 0.840 64 E N 5.390 125.607 120.200 0.029 0.000 2.195 64 E HA 0.281 4.654 4.350 0.040 0.000 0.271 64 E C -1.324 175.307 176.600 0.051 0.000 0.923 64 E CA -1.829 54.593 56.400 0.037 0.000 0.790 64 E CB 2.607 32.325 29.700 0.029 0.000 1.155 64 E HN 0.526 8.784 8.360 0.016 0.111 0.402 65 L N 3.699 124.973 121.223 0.084 0.000 2.350 65 L HA 0.308 4.838 4.340 0.102 -0.129 0.275 65 L C 1.112 178.035 176.870 0.088 0.000 1.099 65 L CA -0.133 54.775 54.840 0.114 0.000 0.808 65 L CB 1.043 43.219 42.059 0.195 0.000 1.149 65 L HN 0.427 8.710 8.230 0.089 0.000 0.442 66 T N 0.041 114.639 114.554 0.073 0.000 2.824 66 T HA 0.221 4.589 4.350 0.030 0.000 0.277 66 T C 0.219 174.955 174.700 0.060 0.000 0.975 66 T CA -1.543 60.580 62.100 0.039 0.000 0.966 66 T CB 1.679 70.537 68.868 -0.016 0.000 1.054 66 T HN 0.520 8.812 8.240 0.087 0.000 0.533 67 E N 1.719 121.941 120.200 0.037 0.000 2.110 67 E HA -0.340 4.048 4.350 0.064 0.000 0.193 67 E C 1.915 178.550 176.600 0.058 0.000 0.988 67 E CA 3.847 60.275 56.400 0.047 0.000 0.804 67 E CB -0.172 29.544 29.700 0.027 0.000 0.745 67 E HN 0.565 8.935 8.360 0.016 0.000 0.458 68 K N -0.790 119.624 120.400 0.023 0.000 2.057 68 K HA -0.254 4.097 4.320 0.051 0.000 0.207 68 K C 2.569 179.278 176.600 0.181 0.000 1.049 68 K CA 2.835 59.137 56.287 0.025 0.000 0.931 68 K CB -0.341 32.069 32.500 -0.149 0.000 0.714 68 K HN 0.097 8.332 8.250 -0.013 0.008 0.440 69 G N -1.983 106.945 108.800 0.213 0.000 2.402 69 G HA2 -0.291 4.109 3.960 0.733 0.000 0.216 69 G HA3 -0.291 4.044 3.960 0.334 -0.174 0.216 69 G C 1.251 176.320 174.900 0.281 0.000 1.162 69 G CA 1.848 47.189 45.100 0.401 0.000 0.777 69 G HN -0.084 8.194 8.290 0.099 0.071 0.539 70 E N 1.781 122.085 120.200 0.173 0.000 2.051 70 E HA -0.333 4.040 4.350 0.039 0.000 0.192 70 E C 2.433 179.080 176.600 0.079 0.000 0.991 70 E CA 2.777 59.234 56.400 0.095 0.000 0.799 70 E CB -0.202 29.559 29.700 0.101 0.000 0.748 70 E HN 0.103 8.447 8.360 0.154 0.108 0.449 71 N N -0.934 117.836 118.700 0.115 0.000 2.223 71 N HA -0.328 4.445 4.740 0.055 0.000 0.185 71 N C 1.966 177.560 175.510 0.140 0.000 1.016 71 N CA 2.983 56.093 53.050 0.101 0.000 0.863 71 N CB 0.362 38.909 38.487 0.099 0.000 0.983 71 N HN 0.261 8.600 8.380 0.125 0.117 0.429 72 Y N 1.449 121.805 120.300 0.093 0.000 2.224 72 Y HA -0.357 4.245 4.550 0.086 0.000 0.289 72 Y C 1.188 177.122 175.900 0.058 0.000 1.146 72 Y CA 3.459 61.621 58.100 0.103 0.000 1.182 72 Y CB 0.018 38.593 38.460 0.192 0.000 0.983 72 Y HN -0.147 8.244 8.280 0.359 0.104 0.524 73 L N -2.898 118.371 121.223 0.077 0.000 2.131 73 L HA -0.458 4.009 4.340 0.213 0.000 0.210 73 L C 1.474 178.294 176.870 -0.083 0.000 1.092 73 L CA 3.129 57.998 54.840 0.049 0.000 0.759 73 L CB -0.673 41.364 42.059 -0.037 0.000 0.903 73 L HN -0.427 7.803 8.230 0.172 0.104 0.435 74 K N -4.138 116.212 120.400 -0.083 0.000 2.097 74 K HA -0.243 4.029 4.320 -0.080 0.000 0.205 74 K C 2.058 178.583 176.600 -0.126 0.000 1.050 74 K CA 1.942 58.179 56.287 -0.084 0.000 0.938 74 K CB -0.951 31.524 32.500 -0.042 0.000 0.718 74 K HN -0.799 7.293 8.250 -0.039 0.134 0.442 75 E N -2.178 117.922 120.200 -0.168 0.000 2.075 75 E HA -0.009 4.263 4.350 -0.130 0.000 0.190 75 E C 1.952 178.362 176.600 -0.317 0.000 0.969 75 E CA 1.480 57.767 56.400 -0.188 0.000 0.815 75 E CB 0.479 30.102 29.700 -0.129 0.000 0.776 75 E HN -0.607 7.545 8.360 -0.157 0.114 0.457 76 N N -1.949 116.413 118.700 -0.563 0.000 2.383 76 N HA -0.058 4.381 4.740 -0.501 0.000 0.192 76 N C 1.096 175.969 175.510 -1.061 0.000 1.141 76 N CA 0.022 52.607 53.050 -0.776 0.000 0.851 76 N CB 0.402 38.226 38.487 -1.106 0.000 0.976 76 N HN 0.091 8.102 8.380 -0.615 0.000 0.465 77 G N -1.809 106.593 108.800 -0.663 0.000 2.498 77 G HA2 -0.183 3.548 3.960 -0.382 0.000 0.219 77 G HA3 -0.183 3.740 3.960 -0.138 -0.046 0.219 77 G C 0.434 175.239 174.900 -0.159 0.000 1.119 77 G CA 0.744 45.627 45.100 -0.362 0.000 0.766 77 G HN -0.557 7.373 8.290 -0.452 0.089 0.552 78 T N 2.606 117.048 114.554 -0.186 0.000 4.475 78 T HA -0.123 4.210 4.350 -0.029 0.000 0.254 78 T C -1.215 173.483 174.700 -0.003 0.000 1.160 78 T CA 0.152 62.205 62.100 -0.078 0.000 1.091 78 T CB -1.402 67.402 68.868 -0.106 0.000 1.377 78 T HN -0.444 7.584 8.240 -0.265 0.053 1.057 79 W N 6.299 127.550 121.300 -0.081 0.000 2.968 79 W HA 0.164 4.814 4.660 -0.017 0.000 0.337 79 W C -1.918 174.645 176.519 0.073 0.000 1.060 79 W CA -1.032 56.321 57.345 0.014 0.000 1.240 79 W CB 2.416 31.936 29.460 0.100 0.000 1.370 79 W HN 0.041 8.276 8.180 0.206 0.068 0.459 80 S N 7.377 123.281 115.700 0.339 0.000 2.670 80 S HA -0.086 4.505 4.470 0.202 0.000 0.328 80 S C -0.445 174.384 174.600 0.382 0.000 1.179 80 S CA 1.306 59.669 58.200 0.271 0.000 1.194 80 S CB -0.641 62.633 63.200 0.122 0.000 1.359 80 S HN 0.162 8.513 8.310 0.068 0.000 0.555 81 K N 7.902 128.471 120.400 0.281 0.000 2.656 81 K HA 0.060 4.470 4.320 0.150 0.000 0.253 81 K C -1.913 174.739 176.600 0.085 0.000 1.002 81 K CA -0.049 56.335 56.287 0.161 0.000 0.880 81 K CB 1.459 33.996 32.500 0.062 0.000 1.232 81 K HN -0.232 8.168 8.250 0.250 0.000 0.456 82 A N 0.000 122.858 122.820 0.063 0.000 2.254 82 A HA 0.000 4.342 4.320 0.036 0.000 0.244 82 A CA 0.000 52.063 52.037 0.043 0.000 0.836 82 A CB 0.000 19.012 19.000 0.020 0.000 0.831 82 A HN 0.000 8.192 8.150 0.070 0.000 0.486