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 2kdz_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVKFTEEEDL KLQQLVMRYG AKDWIRISQL MITRNPRQCR ERWNNYINPA DATA SEQUENCE LRTDPWSPEE DMLLDQKYAE YGPKWNKISK FLKNRSDNNI RNRWMMIARH DATA SEQUENCE RAKHQKS 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 K HA 0.000 4.331 4.320 0.018 0.000 0.191 1 K C 0.000 176.615 176.600 0.025 0.000 0.988 1 K CA 0.000 56.299 56.287 0.021 0.000 0.838 1 K CB 0.000 32.510 32.500 0.016 0.000 1.064 2 V N -0.792 119.141 119.914 0.031 0.000 3.623 2 V HA 0.033 4.171 4.120 0.029 0.000 0.271 2 V C -0.727 175.402 176.094 0.058 0.000 1.248 2 V CA 0.196 62.518 62.300 0.038 0.000 1.156 2 V CB 0.080 31.925 31.823 0.037 0.000 0.870 2 V HN -0.279 7.929 8.190 0.030 0.000 0.453 3 K N -1.100 119.338 120.400 0.064 0.000 0.841 3 K HA -0.256 4.115 4.320 0.085 0.000 0.809 3 K C -0.932 175.787 176.600 0.198 0.000 2.059 3 K CA 0.383 56.727 56.287 0.095 0.000 1.442 3 K CB -0.116 32.415 32.500 0.052 0.000 2.678 3 K HN -0.592 7.609 8.250 0.051 0.080 0.259 4 F N -3.207 116.742 119.950 -0.001 0.000 2.182 4 F HA -0.248 4.281 4.527 0.003 0.000 0.318 4 F C -0.969 174.824 175.800 -0.012 0.000 0.140 4 F CA 1.173 59.170 58.000 -0.005 0.000 0.912 4 F CB 0.288 39.280 39.000 -0.014 0.000 4.133 4 F HN 0.219 8.658 8.300 0.232 0.000 0.139 5 T N -0.518 113.890 114.554 -0.243 0.000 2.672 5 T HA 0.007 4.227 4.350 -0.217 0.000 0.302 5 T C -0.705 173.724 174.700 -0.452 0.000 1.863 5 T CA -0.400 61.542 62.100 -0.263 0.000 0.979 5 T CB 0.862 69.677 68.868 -0.087 0.000 1.905 5 T HN -0.372 7.334 8.240 -0.891 0.000 0.507 6 E N 1.522 121.550 120.200 -0.287 0.000 2.077 6 E HA -0.328 3.810 4.350 -0.354 0.000 0.193 6 E C 1.452 177.942 176.600 -0.184 0.000 0.989 6 E CA 3.870 60.117 56.400 -0.256 0.000 0.800 6 E CB 0.053 29.663 29.700 -0.149 0.000 0.746 6 E HN 0.477 8.717 8.360 -0.200 0.000 0.452 7 E N -1.076 119.055 120.200 -0.115 0.000 2.085 7 E HA -0.326 4.002 4.350 -0.037 0.000 0.194 7 E C 2.512 179.095 176.600 -0.030 0.000 0.994 7 E CA 3.045 59.414 56.400 -0.052 0.000 0.801 7 E CB -0.417 29.270 29.700 -0.023 0.000 0.743 7 E HN 0.167 8.462 8.360 -0.108 0.000 0.453 8 E N -2.056 118.119 120.200 -0.041 0.000 2.158 8 E HA -0.160 4.261 4.350 0.119 0.000 0.191 8 E C 1.982 178.646 176.600 0.107 0.000 0.982 8 E CA 2.305 58.761 56.400 0.093 0.000 0.823 8 E CB -0.567 29.296 29.700 0.271 0.000 0.766 8 E HN 0.021 8.325 8.360 -0.094 0.000 0.468 9 D N 1.217 121.480 120.400 -0.228 0.000 2.144 9 D HA -0.282 4.426 4.640 0.112 0.000 0.199 9 D C 2.057 178.387 176.300 0.050 0.000 0.984 9 D CA 3.383 57.278 54.000 -0.175 0.000 0.834 9 D CB -0.084 40.405 40.800 -0.518 0.000 0.955 9 D HN -0.357 7.671 8.370 -0.425 0.088 0.465 10 L N -1.922 119.308 121.223 0.013 0.000 2.083 10 L HA -0.362 4.036 4.340 0.097 0.000 0.209 10 L C 2.223 179.142 176.870 0.082 0.000 1.083 10 L CA 2.748 57.625 54.840 0.062 0.000 0.752 10 L CB -0.276 41.801 42.059 0.030 0.000 0.899 10 L HN -0.116 8.082 8.230 -0.053 0.000 0.433 11 K N -1.352 119.099 120.400 0.084 0.000 2.148 11 K HA -0.316 4.035 4.320 0.052 0.000 0.204 11 K C 2.301 178.966 176.600 0.109 0.000 1.050 11 K CA 2.880 59.218 56.287 0.084 0.000 0.942 11 K CB -0.377 32.179 32.500 0.094 0.000 0.724 11 K HN -0.853 7.334 8.250 0.075 0.108 0.446 12 L N 0.545 121.880 121.223 0.186 0.000 2.012 12 L HA -0.427 4.044 4.340 0.219 0.000 0.210 12 L C 1.212 178.173 176.870 0.153 0.000 1.073 12 L CA 3.806 58.786 54.840 0.234 0.000 0.748 12 L CB -0.396 41.892 42.059 0.382 0.000 0.891 12 L HN -0.220 8.007 8.230 0.207 0.127 0.431 13 Q N -1.852 118.056 119.800 0.179 0.000 2.152 13 Q HA -0.412 4.037 4.340 0.182 0.000 0.206 13 Q C 2.321 178.320 176.000 -0.002 0.000 0.985 13 Q CA 3.472 59.360 55.803 0.142 0.000 0.863 13 Q CB -0.793 28.061 28.738 0.193 0.000 0.904 13 Q HN -0.456 7.940 8.270 0.209 0.000 0.422 14 Q N -2.301 117.491 119.800 -0.015 0.000 2.083 14 Q HA -0.242 4.045 4.340 -0.089 0.000 0.198 14 Q C 2.602 178.478 176.000 -0.207 0.000 0.969 14 Q CA 2.836 58.585 55.803 -0.090 0.000 0.838 14 Q CB -0.513 28.188 28.738 -0.062 0.000 0.900 14 Q HN -0.623 7.555 8.270 0.030 0.111 0.436 15 L N 0.282 121.395 121.223 -0.182 0.000 2.046 15 L HA -0.288 3.680 4.340 -0.619 0.000 0.208 15 L C 2.169 178.813 176.870 -0.377 0.000 1.077 15 L CA 3.279 57.932 54.840 -0.311 0.000 0.747 15 L CB -0.513 41.546 42.059 -0.000 0.000 0.896 15 L HN 0.352 8.468 8.230 -0.070 0.072 0.432 16 V N -0.046 119.671 119.914 -0.329 0.000 2.407 16 V HA -0.505 3.333 4.120 -0.680 -0.127 0.248 16 V C 2.688 178.490 176.094 -0.487 0.000 1.055 16 V CA 4.322 66.286 62.300 -0.560 0.000 1.049 16 V CB -0.160 31.177 31.823 -0.809 0.000 0.662 16 V HN 0.592 8.548 8.190 -0.210 0.108 0.455 17 M N -0.771 118.613 119.600 -0.361 0.000 2.175 17 M HA -0.326 4.007 4.480 -0.246 0.000 0.264 17 M C 1.624 177.767 176.300 -0.262 0.000 1.063 17 M CA 3.202 58.346 55.300 -0.261 0.000 1.119 17 M CB -0.031 32.468 32.600 -0.169 0.000 1.377 17 M HN -0.623 7.470 8.290 -0.311 0.010 0.415 18 R N -2.605 117.679 120.500 -0.360 0.000 2.066 18 R HA -0.158 4.032 4.340 -0.251 0.000 0.224 18 R C 2.114 178.224 176.300 -0.317 0.000 1.122 18 R CA 2.585 58.453 56.100 -0.387 0.000 0.974 18 R CB 0.509 30.468 30.300 -0.568 0.000 0.871 18 R HN -0.469 7.464 8.270 -0.417 0.087 0.435 19 Y N -4.116 116.048 120.300 -0.226 0.000 2.397 19 Y HA -0.072 4.363 4.550 -0.191 0.000 0.292 19 Y C 0.703 176.408 175.900 -0.325 0.000 1.115 19 Y CA 0.117 58.062 58.100 -0.258 0.000 1.208 19 Y CB 0.937 39.225 38.460 -0.286 0.000 1.046 19 Y HN 0.125 7.952 8.280 -0.566 0.114 0.552 20 G N -2.999 105.627 108.800 -0.290 0.000 2.352 20 G HA2 -0.229 3.571 3.960 -0.285 0.000 0.324 20 G HA3 -0.229 3.577 3.960 -0.256 0.000 0.324 20 G C -2.291 172.249 174.900 -0.599 0.000 1.249 20 G CA -0.670 44.224 45.100 -0.344 0.000 1.053 20 G HN -0.600 7.370 8.290 -0.348 0.111 0.492 21 A N -1.649 120.920 122.820 -0.418 0.000 2.574 21 A HA 0.378 4.279 4.320 -0.700 0.000 0.283 21 A C -0.110 177.428 177.584 -0.077 0.000 1.270 21 A CA 0.536 52.382 52.037 -0.319 0.000 0.945 21 A CB -0.213 18.813 19.000 0.043 0.000 1.127 21 A HN 0.221 8.223 8.150 -0.248 0.000 0.522 22 K N -1.895 118.297 120.400 -0.348 0.000 2.658 22 K HA 0.041 4.560 4.320 0.332 0.000 0.202 22 K C -0.216 176.311 176.600 -0.122 0.000 1.563 22 K CA 1.029 57.298 56.287 -0.030 0.000 1.129 22 K CB 1.283 33.807 32.500 0.039 0.000 1.507 22 K HN -0.272 7.588 8.250 -0.522 0.076 0.581 23 D N 2.491 122.708 120.400 -0.305 0.000 2.982 23 D HA 0.065 4.646 4.640 -0.100 0.000 0.238 23 D C 0.625 176.772 176.300 -0.255 0.000 1.168 23 D CA -1.189 52.683 54.000 -0.214 0.000 0.947 23 D CB -1.710 38.976 40.800 -0.189 0.000 1.147 23 D HN 0.196 8.348 8.370 -0.364 0.000 0.450 24 W N -0.773 120.499 121.300 -0.046 0.000 2.525 24 W HA -0.344 4.297 4.660 -0.030 0.000 0.259 24 W C 1.439 177.912 176.519 -0.076 0.000 1.253 24 W CA 2.718 60.036 57.345 -0.045 0.000 1.262 24 W CB -0.290 29.156 29.460 -0.024 0.000 1.122 24 W HN 0.047 8.164 8.180 0.072 0.107 0.607 25 I N -4.968 115.650 120.570 0.081 0.000 2.493 25 I HA -0.303 3.891 4.170 0.040 0.000 0.254 25 I C 1.213 177.276 176.117 -0.090 0.000 1.160 25 I CA 2.190 63.494 61.300 0.006 0.000 1.445 25 I CB -0.894 37.099 38.000 -0.011 0.000 1.086 25 I HN -0.330 7.860 8.210 0.066 0.059 0.433 26 R N -0.696 119.673 120.500 -0.219 0.000 2.081 26 R HA -0.252 3.879 4.340 -0.348 0.000 0.235 26 R C 2.900 178.991 176.300 -0.348 0.000 1.131 26 R CA 2.562 58.395 56.100 -0.445 0.000 0.960 26 R CB -0.405 29.312 30.300 -0.972 0.000 0.856 26 R HN -0.623 7.395 8.270 -0.213 0.124 0.436 27 I N -1.275 119.195 120.570 -0.167 0.000 2.439 27 I HA -0.320 3.893 4.170 0.071 0.000 0.251 27 I C 1.055 177.196 176.117 0.040 0.000 1.139 27 I CA 2.781 64.104 61.300 0.038 0.000 1.438 27 I CB -0.260 37.859 38.000 0.198 0.000 1.085 27 I HN -0.831 7.203 8.210 -0.131 0.098 0.427 28 S N -0.732 114.982 115.700 0.024 0.000 2.547 28 S HA -0.118 4.604 4.470 0.024 -0.238 0.235 28 S C 0.933 175.529 174.600 -0.006 0.000 0.980 28 S CA 2.414 60.624 58.200 0.016 0.000 0.941 28 S CB -0.656 62.556 63.200 0.020 0.000 0.763 28 S HN -0.172 8.024 8.310 0.019 0.126 0.532 29 Q N 0.053 119.837 119.800 -0.027 0.000 2.331 29 Q HA -0.160 4.168 4.340 -0.021 0.000 0.203 29 Q C 0.999 176.996 176.000 -0.004 0.000 0.944 29 Q CA 2.029 57.816 55.803 -0.027 0.000 0.892 29 Q CB 0.186 28.889 28.738 -0.058 0.000 0.983 29 Q HN -0.623 7.427 8.270 -0.049 0.191 0.482 30 L N -3.442 117.789 121.223 0.014 0.000 2.357 30 L HA 0.015 4.373 4.340 0.031 0.000 0.211 30 L C 0.226 177.118 176.870 0.038 0.000 1.075 30 L CA 0.727 55.589 54.840 0.037 0.000 0.830 30 L CB 1.281 43.382 42.059 0.069 0.000 0.996 30 L HN -0.556 7.525 8.230 0.012 0.156 0.467 31 M N -1.422 118.197 119.600 0.033 0.000 2.022 31 M HA 0.230 4.724 4.480 0.023 0.000 0.298 31 M C -1.189 175.113 176.300 0.004 0.000 0.909 31 M CA -0.104 55.209 55.300 0.021 0.000 0.914 31 M CB 1.748 34.359 32.600 0.018 0.000 1.486 31 M HN -0.060 8.249 8.290 0.032 0.000 0.415 32 I N 3.608 124.179 120.570 0.001 0.000 4.070 32 I HA 0.115 4.348 4.170 -0.007 -0.067 0.328 32 I C -0.105 176.005 176.117 -0.011 0.000 1.298 32 I CA -1.082 60.215 61.300 -0.005 0.000 1.173 32 I CB 1.066 39.065 38.000 -0.003 0.000 1.051 32 I HN 0.625 8.838 8.210 0.006 0.000 0.409 33 T N -0.152 114.395 114.554 -0.011 0.000 3.317 33 T HA 0.002 4.346 4.350 -0.010 0.000 0.250 33 T C -1.067 173.615 174.700 -0.030 0.000 1.106 33 T CA 0.428 62.520 62.100 -0.013 0.000 0.986 33 T CB -0.885 67.981 68.868 -0.003 0.000 1.010 33 T HN -0.290 7.946 8.240 -0.006 0.000 0.560 34 R N 0.034 120.507 120.500 -0.044 0.000 2.698 34 R HA 0.144 4.446 4.340 -0.064 0.000 0.275 34 R C -2.059 174.201 176.300 -0.066 0.000 1.001 34 R CA -0.863 55.194 56.100 -0.072 0.000 0.896 34 R CB 2.790 33.013 30.300 -0.128 0.000 1.218 34 R HN -0.768 7.365 8.270 -0.036 0.116 0.462 35 N N 3.732 122.388 118.700 -0.073 0.000 2.440 35 N HA 0.051 4.762 4.740 -0.049 0.000 0.265 35 N C -0.267 175.189 175.510 -0.091 0.000 1.239 35 N CA -1.162 51.847 53.050 -0.068 0.000 0.909 35 N CB -0.049 38.397 38.487 -0.068 0.000 1.066 35 N HN 0.299 8.634 8.380 -0.075 0.000 0.474 36 P HA -0.238 4.169 4.420 -0.022 0.000 0.217 36 P C 0.942 178.129 177.300 -0.188 0.000 1.151 36 P CA 2.539 65.604 63.100 -0.058 0.000 0.849 36 P CB 0.337 32.039 31.700 0.003 0.000 0.787 37 R N -4.202 116.183 120.500 -0.191 0.000 2.189 37 R HA -0.243 3.849 4.340 -0.413 0.000 0.223 37 R C 2.585 178.711 176.300 -0.290 0.000 1.092 37 R CA 2.752 58.688 56.100 -0.274 0.000 0.989 37 R CB -0.421 29.784 30.300 -0.159 0.000 0.876 37 R HN -0.029 8.150 8.270 -0.124 0.017 0.457 38 Q N -0.615 119.054 119.800 -0.218 0.000 2.230 38 Q HA -0.139 4.105 4.340 -0.159 0.000 0.202 38 Q C 1.953 177.808 176.000 -0.242 0.000 0.963 38 Q CA 2.540 58.228 55.803 -0.193 0.000 0.866 38 Q CB -0.617 28.029 28.738 -0.152 0.000 0.931 38 Q HN 0.228 8.216 8.270 -0.181 0.174 0.452 39 C N -1.396 117.731 119.300 -0.288 0.000 2.435 39 C HA -0.406 3.914 4.460 -0.233 0.000 0.279 39 C C 1.380 176.161 174.990 -0.349 0.000 1.321 39 C CA 4.566 63.441 59.018 -0.239 0.000 1.752 39 C CB -0.346 27.359 27.740 -0.059 0.000 1.959 39 C HN -0.584 7.373 8.230 -0.269 0.113 0.500 40 R N 0.168 120.173 120.500 -0.825 0.000 2.119 40 R HA -0.276 3.414 4.340 -1.084 0.000 0.222 40 R C 1.280 177.457 176.300 -0.205 0.000 1.088 40 R CA 3.120 58.655 56.100 -0.942 0.000 0.984 40 R CB -0.487 29.025 30.300 -1.312 0.000 0.884 40 R HN -0.462 7.220 8.270 -0.797 0.111 0.447 41 E N 0.220 120.306 120.200 -0.190 0.000 2.085 41 E HA -0.377 3.943 4.350 -0.051 0.000 0.194 41 E C 2.370 178.985 176.600 0.025 0.000 0.994 41 E CA 3.186 59.547 56.400 -0.066 0.000 0.801 41 E CB -0.242 29.413 29.700 -0.075 0.000 0.743 41 E HN -0.111 7.961 8.360 -0.281 0.119 0.453 42 R N -1.014 119.527 120.500 0.069 0.000 2.062 42 R HA -0.205 4.232 4.340 0.162 0.000 0.229 42 R C 1.920 178.390 176.300 0.282 0.000 1.128 42 R CA 1.814 58.029 56.100 0.192 0.000 0.960 42 R CB -0.448 30.031 30.300 0.298 0.000 0.855 42 R HN -0.494 7.768 8.270 0.001 0.008 0.432 43 W N -0.349 121.047 121.300 0.160 0.000 2.335 43 W HA -0.393 4.432 4.660 0.274 0.000 0.311 43 W C 0.900 177.524 176.519 0.175 0.000 1.213 43 W CA 2.997 60.478 57.345 0.228 0.000 1.274 43 W CB -0.435 29.226 29.460 0.335 0.000 1.148 43 W HN -0.577 7.847 8.180 0.406 0.000 0.498 44 N N -1.303 117.318 118.700 -0.132 0.000 2.309 44 N HA -0.346 4.032 4.740 -0.604 0.000 0.182 44 N C 1.269 176.677 175.510 -0.170 0.000 1.018 44 N CA 2.692 55.577 53.050 -0.276 0.000 0.876 44 N CB 0.104 38.565 38.487 -0.044 0.000 0.972 44 N HN 0.249 8.620 8.380 0.163 0.107 0.434 45 N N -4.526 114.150 118.700 -0.040 0.000 2.214 45 N HA 0.045 4.766 4.740 -0.031 0.000 0.214 45 N C -1.233 174.331 175.510 0.091 0.000 1.132 45 N CA 0.121 53.177 53.050 0.011 0.000 0.856 45 N CB 1.392 39.906 38.487 0.045 0.000 1.020 45 N HN -0.447 7.803 8.380 0.022 0.144 0.509 46 Y N -1.957 118.294 120.300 -0.082 0.000 3.006 46 Y HA 0.028 4.552 4.550 -0.043 0.000 0.236 46 Y C -1.585 174.267 175.900 -0.081 0.000 1.088 46 Y CA 2.257 60.330 58.100 -0.045 0.000 1.307 46 Y CB 3.283 41.759 38.460 0.027 0.000 1.445 46 Y HN -0.741 7.504 8.280 0.029 0.052 0.433 47 I N -3.860 116.659 120.570 -0.084 0.000 3.645 47 I HA -0.051 3.953 4.170 -0.278 0.000 0.300 47 I C 0.873 176.713 176.117 -0.461 0.000 1.260 47 I CA 0.847 62.034 61.300 -0.188 0.000 1.365 47 I CB 0.389 38.507 38.000 0.197 0.000 1.077 47 I HN -0.579 7.655 8.210 0.039 0.000 0.439 48 N N 1.432 119.703 118.700 -0.716 0.000 2.148 48 N HA 0.071 4.299 4.740 -0.853 0.000 0.186 48 N C -1.113 174.180 175.510 -0.361 0.000 1.031 48 N CA 2.132 54.725 53.050 -0.762 0.000 0.848 48 N CB -0.569 37.369 38.487 -0.916 0.000 1.005 48 N HN -0.156 7.852 8.380 -0.620 0.000 0.427 49 P HA 0.277 4.612 4.420 -0.141 0.000 0.328 49 P C -2.449 174.756 177.300 -0.158 0.000 1.288 49 P CA -1.165 61.835 63.100 -0.167 0.000 0.786 49 P CB 1.988 33.614 31.700 -0.124 0.000 1.388 50 A N -0.916 121.839 122.820 -0.108 0.000 3.297 50 A HA 0.462 4.696 4.320 -0.144 0.000 0.304 50 A C -0.537 177.006 177.584 -0.068 0.000 0.963 50 A CA -0.043 51.932 52.037 -0.102 0.000 0.935 50 A CB 0.494 19.446 19.000 -0.079 0.000 1.093 50 A HN 0.070 8.171 8.150 -0.081 0.000 0.480 51 L N -2.073 119.111 121.223 -0.066 0.000 2.382 51 L HA 0.081 4.412 4.340 -0.014 0.000 0.259 51 L C -0.607 176.237 176.870 -0.043 0.000 1.291 51 L CA 0.154 54.974 54.840 -0.033 0.000 1.176 51 L CB -2.388 39.663 42.059 -0.015 0.000 1.373 51 L HN -0.011 8.167 8.230 -0.087 0.000 0.426 52 R N 2.713 123.187 120.500 -0.044 0.000 3.278 52 R HA 0.219 4.530 4.340 -0.049 0.000 0.256 52 R C -0.968 175.305 176.300 -0.046 0.000 1.230 52 R CA -1.292 54.779 56.100 -0.048 0.000 1.006 52 R CB 2.222 32.492 30.300 -0.051 0.000 1.440 52 R HN -0.210 8.009 8.270 -0.036 0.029 0.449 53 T N 2.952 117.480 114.554 -0.043 0.000 3.473 53 T HA -0.392 3.934 4.350 -0.039 0.000 0.403 53 T C -0.899 173.771 174.700 -0.050 0.000 0.768 53 T CA 1.449 63.526 62.100 -0.040 0.000 2.009 53 T CB -1.661 67.191 68.868 -0.027 0.000 1.715 53 T HN 0.372 8.587 8.240 -0.041 0.000 0.666 54 D N -2.566 117.790 120.400 -0.073 0.000 10.822 54 D HA -0.166 4.399 4.640 -0.124 0.000 0.356 54 D C -1.580 174.633 176.300 -0.146 0.000 3.123 54 D CA 0.331 54.266 54.000 -0.107 0.000 2.621 54 D CB -0.213 40.534 40.800 -0.088 0.000 1.197 54 D HN -0.179 8.148 8.370 -0.071 0.000 0.942 55 P HA 0.016 4.183 4.420 -0.421 0.000 0.339 55 P C -0.538 176.596 177.300 -0.276 0.000 1.376 55 P CA -0.225 62.601 63.100 -0.457 0.000 0.797 55 P CB 0.620 31.849 31.700 -0.785 0.000 1.872 56 W N -3.943 117.358 121.300 0.003 0.000 2.183 56 W HA -0.027 4.644 4.660 0.018 0.000 0.348 56 W C -0.371 176.162 176.519 0.023 0.000 1.257 56 W CA -1.412 55.946 57.345 0.023 0.000 1.324 56 W CB 0.265 29.756 29.460 0.051 0.000 1.144 56 W HN -0.246 7.083 8.180 -1.418 0.000 0.622 57 S N -0.071 115.796 115.700 0.277 0.000 2.652 57 S HA 0.320 4.857 4.470 0.111 0.000 0.270 57 S C -0.550 174.170 174.600 0.200 0.000 1.243 57 S CA -1.448 56.853 58.200 0.169 0.000 0.999 57 S CB -0.142 63.129 63.200 0.119 0.000 0.973 57 S HN 0.345 9.235 8.310 0.299 -0.401 0.544 58 P HA -0.237 4.277 4.420 0.158 0.000 0.220 58 P C 1.159 178.537 177.300 0.131 0.000 1.144 58 P CA 2.423 65.602 63.100 0.132 0.000 0.800 58 P CB 0.013 31.764 31.700 0.085 0.000 0.772 59 E N -4.042 116.228 120.200 0.117 0.000 2.106 59 E HA -0.309 4.091 4.350 0.082 0.000 0.192 59 E C 2.201 178.867 176.600 0.111 0.000 0.984 59 E CA 3.256 59.714 56.400 0.097 0.000 0.806 59 E CB -0.962 28.785 29.700 0.079 0.000 0.750 59 E HN 0.522 8.904 8.360 0.114 0.046 0.458 60 E N -1.232 119.056 120.200 0.146 0.000 2.112 60 E HA -0.207 4.191 4.350 0.081 0.000 0.190 60 E C 1.918 178.606 176.600 0.148 0.000 0.979 60 E CA 2.724 59.198 56.400 0.125 0.000 0.814 60 E CB -0.291 29.495 29.700 0.143 0.000 0.762 60 E HN -0.340 8.011 8.360 0.173 0.113 0.460 61 D N 0.892 121.448 120.400 0.259 0.000 2.104 61 D HA -0.262 4.631 4.640 0.421 0.000 0.194 61 D C 2.253 178.702 176.300 0.248 0.000 0.994 61 D CA 3.283 57.476 54.000 0.321 0.000 0.830 61 D CB 0.126 41.108 40.800 0.303 0.000 0.959 61 D HN -0.121 8.339 8.370 0.278 0.076 0.452 62 M N -2.596 117.106 119.600 0.170 0.000 2.506 62 M HA -0.160 4.410 4.480 0.149 0.000 0.260 62 M C 1.845 178.214 176.300 0.116 0.000 1.104 62 M CA 2.399 57.779 55.300 0.134 0.000 1.112 62 M CB 0.374 33.030 32.600 0.094 0.000 1.401 62 M HN -0.429 7.954 8.290 0.155 0.000 0.473 63 L N 0.789 122.075 121.223 0.106 0.000 2.168 63 L HA -0.114 4.258 4.340 0.054 0.000 0.203 63 L C 1.094 178.007 176.870 0.072 0.000 1.078 63 L CA 2.602 57.484 54.840 0.069 0.000 0.780 63 L CB 0.089 42.179 42.059 0.052 0.000 0.939 63 L HN -0.642 7.488 8.230 0.118 0.171 0.451 64 L N -2.643 118.632 121.223 0.088 0.000 2.265 64 L HA -0.320 4.033 4.340 0.021 0.000 0.215 64 L C 1.443 178.358 176.870 0.076 0.000 1.117 64 L CA 2.398 57.262 54.840 0.039 0.000 0.782 64 L CB -0.961 41.067 42.059 -0.052 0.000 0.914 64 L HN 0.653 8.829 8.230 0.103 0.116 0.441 65 D N -2.542 117.985 120.400 0.211 0.000 2.117 65 D HA -0.355 4.497 4.640 0.353 0.000 0.197 65 D C 1.461 177.845 176.300 0.139 0.000 0.987 65 D CA 3.228 57.372 54.000 0.240 0.000 0.829 65 D CB 0.304 41.230 40.800 0.209 0.000 0.961 65 D HN -0.529 7.928 8.370 0.217 0.043 0.460 66 Q N -2.018 117.828 119.800 0.076 0.000 2.163 66 Q HA -0.140 4.205 4.340 0.008 0.000 0.198 66 Q C 1.651 177.641 176.000 -0.017 0.000 0.954 66 Q CA 1.921 57.733 55.803 0.014 0.000 0.851 66 Q CB 0.644 29.377 28.738 -0.007 0.000 0.928 66 Q HN -0.600 7.718 8.270 0.080 0.000 0.459 67 K N 0.310 120.721 120.400 0.018 0.000 3.006 67 K HA -0.085 4.276 4.320 0.069 0.000 0.265 67 K C -0.830 175.799 176.600 0.048 0.000 1.279 67 K CA -0.053 56.270 56.287 0.060 0.000 1.229 67 K CB -2.039 30.514 32.500 0.088 0.000 1.555 67 K HN -0.017 8.196 8.250 0.034 0.058 0.300 68 Y N -0.160 120.015 120.300 -0.208 0.000 2.694 68 Y HA -0.085 4.259 4.550 -0.477 -0.080 0.283 68 Y C -1.800 173.935 175.900 -0.276 0.000 1.017 68 Y CA 2.196 60.065 58.100 -0.385 0.000 1.076 68 Y CB 1.570 39.695 38.460 -0.558 0.000 1.394 68 Y HN 0.054 8.217 8.280 -0.048 0.089 0.537 69 A N -1.626 121.127 122.820 -0.111 0.000 2.239 69 A HA -0.131 4.057 4.320 -0.219 0.000 0.209 69 A C 1.063 178.492 177.584 -0.258 0.000 1.171 69 A CA 2.120 54.063 52.037 -0.158 0.000 0.768 69 A CB -0.206 18.781 19.000 -0.022 0.000 0.790 69 A HN -0.382 7.788 8.150 0.033 0.000 0.478 70 E N -2.894 117.083 120.200 -0.371 0.000 2.330 70 E HA -0.023 4.070 4.350 -0.428 0.000 0.200 70 E C -0.264 175.907 176.600 -0.715 0.000 0.922 70 E CA 0.979 57.025 56.400 -0.589 0.000 0.935 70 E CB 1.093 30.298 29.700 -0.824 0.000 0.917 70 E HN -0.154 7.992 8.360 -0.335 0.013 0.491 71 Y N -1.385 118.785 120.300 -0.217 0.000 2.578 71 Y HA 0.213 4.660 4.550 -0.172 0.000 0.317 71 Y C 0.009 175.683 175.900 -0.378 0.000 0.940 71 Y CA -1.871 56.096 58.100 -0.221 0.000 1.174 71 Y CB -0.767 37.616 38.460 -0.129 0.000 1.198 71 Y HN -0.438 7.529 8.280 -0.366 0.094 0.597 72 G N 2.218 110.793 108.800 -0.376 0.000 2.616 72 G HA2 -0.372 3.211 3.960 -0.628 0.000 0.361 72 G HA3 -0.372 3.363 3.960 -0.376 0.000 0.361 72 G C -1.814 172.520 174.900 -0.943 0.000 1.361 72 G CA 0.936 45.697 45.100 -0.566 0.000 0.969 72 G HN -0.054 8.039 8.290 -0.329 0.000 0.528 73 P HA 0.187 4.079 4.420 -0.880 0.000 0.236 73 P C -0.920 176.098 177.300 -0.470 0.000 1.749 73 P CA -1.098 61.631 63.100 -0.619 0.000 0.994 73 P CB -0.518 31.053 31.700 -0.215 0.000 1.599 74 K N 2.269 122.414 120.400 -0.425 0.000 3.000 74 K HA -0.019 4.219 4.320 -0.136 0.000 0.265 74 K C 0.212 176.711 176.600 -0.168 0.000 1.260 74 K CA -1.223 54.932 56.287 -0.220 0.000 1.209 74 K CB -2.267 30.144 32.500 -0.147 0.000 1.484 74 K HN -0.051 7.802 8.250 -0.482 0.108 0.283 75 W N 0.741 122.025 121.300 -0.027 0.000 2.331 75 W HA -0.514 4.108 4.660 -0.065 0.000 0.291 75 W C 1.229 177.691 176.519 -0.094 0.000 1.214 75 W CA 3.134 60.447 57.345 -0.053 0.000 1.228 75 W CB -0.276 29.167 29.460 -0.027 0.000 1.135 75 W HN 0.298 8.260 8.180 -0.203 0.097 0.537 76 N N -1.996 116.773 118.700 0.115 0.000 2.149 76 N HA -0.394 4.362 4.740 0.027 0.000 0.188 76 N C 1.976 177.423 175.510 -0.105 0.000 1.019 76 N CA 3.204 56.259 53.050 0.008 0.000 0.857 76 N CB -0.495 37.985 38.487 -0.011 0.000 0.997 76 N HN 0.306 8.727 8.380 0.111 0.025 0.426 77 K N -1.421 118.875 120.400 -0.173 0.000 2.186 77 K HA -0.109 3.966 4.320 -0.408 0.000 0.202 77 K C 2.826 179.047 176.600 -0.632 0.000 1.052 77 K CA 1.964 58.017 56.287 -0.390 0.000 0.965 77 K CB 0.047 32.329 32.500 -0.363 0.000 0.746 77 K HN -0.156 7.900 8.250 -0.120 0.121 0.457 78 I N 0.849 121.271 120.570 -0.247 0.000 2.315 78 I HA -0.296 3.886 4.170 0.020 0.000 0.248 78 I C 2.171 178.243 176.117 -0.076 0.000 1.117 78 I CA 1.478 62.755 61.300 -0.039 0.000 1.404 78 I CB -1.363 36.803 38.000 0.277 0.000 1.071 78 I HN -0.188 7.867 8.210 -0.096 0.098 0.419 79 S N -0.907 114.758 115.700 -0.059 0.000 2.469 79 S HA -0.287 4.174 4.470 -0.016 0.000 0.238 79 S C 0.663 175.186 174.600 -0.127 0.000 0.998 79 S CA 2.772 60.940 58.200 -0.055 0.000 0.957 79 S CB -0.451 62.734 63.200 -0.026 0.000 0.764 79 S HN 0.328 8.629 8.310 -0.015 0.000 0.514 80 K N 0.121 120.337 120.400 -0.306 0.000 2.305 80 K HA -0.167 4.048 4.320 -0.175 0.000 0.199 80 K C 1.261 177.724 176.600 -0.228 0.000 1.047 80 K CA 1.960 58.053 56.287 -0.325 0.000 0.976 80 K CB -0.047 32.171 32.500 -0.470 0.000 0.765 80 K HN -0.700 7.105 8.250 -0.432 0.186 0.474 81 F N -3.605 116.333 119.950 -0.020 0.000 2.569 81 F HA -0.078 4.438 4.527 -0.017 0.000 0.295 81 F C 0.415 176.211 175.800 -0.006 0.000 1.115 81 F CA -0.001 57.990 58.000 -0.016 0.000 1.450 81 F CB 0.724 39.714 39.000 -0.016 0.000 1.107 81 F HN -0.567 7.307 8.300 -0.457 0.151 0.563 82 L N -0.297 121.001 121.223 0.123 0.000 2.502 82 L HA 0.209 4.603 4.340 0.089 0.000 0.247 82 L C -1.563 175.332 176.870 0.041 0.000 1.180 82 L CA -1.362 53.523 54.840 0.076 0.000 0.956 82 L CB -1.447 40.635 42.059 0.038 0.000 1.282 82 L HN -0.640 7.477 8.230 0.057 0.147 0.470 83 K N 4.334 124.758 120.400 0.039 0.000 2.062 83 K HA -0.258 4.062 4.320 0.001 0.000 0.251 83 K C -0.598 176.016 176.600 0.023 0.000 1.113 83 K CA 1.371 57.669 56.287 0.019 0.000 1.096 83 K CB -1.353 31.159 32.500 0.020 0.000 1.099 83 K HN 0.351 8.634 8.250 0.055 0.000 0.350 84 N N 3.185 121.898 118.700 0.021 0.000 2.482 84 N HA -0.066 4.678 4.740 0.007 0.000 0.323 84 N C -1.627 173.902 175.510 0.032 0.000 0.737 84 N CA 0.743 53.810 53.050 0.028 0.000 0.805 84 N CB 1.273 39.794 38.487 0.058 0.000 2.448 84 N HN 0.112 8.500 8.380 0.013 0.000 1.180 85 R N -0.288 120.244 120.500 0.053 0.000 2.832 85 R HA 0.424 4.791 4.340 0.045 0.000 0.271 85 R C -1.766 174.546 176.300 0.020 0.000 0.996 85 R CA -2.124 54.014 56.100 0.064 0.000 0.977 85 R CB 2.139 32.545 30.300 0.176 0.000 1.168 85 R HN -0.635 7.666 8.270 0.052 0.000 0.482 86 S N -0.130 115.576 115.700 0.010 0.000 2.766 86 S HA 0.213 4.676 4.470 -0.011 0.000 0.307 86 S C 0.455 175.052 174.600 -0.005 0.000 1.121 86 S CA -1.986 56.210 58.200 -0.007 0.000 0.980 86 S CB 3.334 66.520 63.200 -0.024 0.000 1.159 86 S HN 0.132 8.454 8.310 0.019 0.000 0.546 87 D N 1.796 122.200 120.400 0.008 0.000 2.212 87 D HA -0.402 4.272 4.640 0.057 0.000 0.197 87 D C 1.453 177.751 176.300 -0.003 0.000 1.004 87 D CA 3.445 57.462 54.000 0.029 0.000 0.864 87 D CB -0.682 40.149 40.800 0.052 0.000 1.027 87 D HN 0.609 8.983 8.370 0.007 0.000 0.455 88 N N -2.432 116.277 118.700 0.014 0.000 2.513 88 N HA -0.306 4.448 4.740 0.022 0.000 0.187 88 N C 1.409 176.922 175.510 0.004 0.000 1.056 88 N CA 2.515 55.574 53.050 0.016 0.000 0.907 88 N CB -0.262 38.240 38.487 0.025 0.000 0.954 88 N HN 0.335 8.771 8.380 0.018 -0.045 0.445 89 N N 0.001 118.700 118.700 -0.002 0.000 2.349 89 N HA -0.089 4.654 4.740 0.007 0.000 0.180 89 N C 1.487 177.006 175.510 0.014 0.000 1.024 89 N CA 2.723 55.777 53.050 0.008 0.000 0.869 89 N CB 0.729 39.230 38.487 0.022 0.000 1.022 89 N HN -0.816 7.482 8.380 -0.004 0.079 0.433 90 I N 1.542 122.094 120.570 -0.031 0.000 2.202 90 I HA -0.447 3.910 4.170 0.313 0.000 0.242 90 I C 1.516 177.453 176.117 -0.300 0.000 1.091 90 I CA 4.029 65.271 61.300 -0.095 0.000 1.368 90 I CB -0.092 37.639 38.000 -0.449 0.000 1.058 90 I HN 0.488 8.665 8.210 -0.055 0.000 0.410 91 R N -0.758 119.494 120.500 -0.413 0.000 2.083 91 R HA -0.408 3.675 4.340 -0.430 0.000 0.237 91 R C 1.847 178.163 176.300 0.027 0.000 1.137 91 R CA 3.274 59.231 56.100 -0.239 0.000 0.951 91 R CB -0.868 29.418 30.300 -0.023 0.000 0.851 91 R HN 0.329 8.398 8.270 -0.335 0.000 0.434 92 N N -1.658 117.054 118.700 0.019 0.000 2.084 92 N HA -0.256 4.518 4.740 0.056 0.000 0.190 92 N C 2.260 177.793 175.510 0.040 0.000 1.030 92 N CA 3.356 56.429 53.050 0.038 0.000 0.849 92 N CB -0.434 38.060 38.487 0.012 0.000 1.012 92 N HN -0.533 7.840 8.380 -0.013 0.000 0.423 93 R N 0.957 121.478 120.500 0.033 0.000 2.115 93 R HA -0.162 4.105 4.340 -0.122 0.000 0.230 93 R C 2.214 178.584 176.300 0.117 0.000 1.111 93 R CA 2.388 58.462 56.100 -0.044 0.000 0.976 93 R CB -0.515 29.637 30.300 -0.247 0.000 0.870 93 R HN -0.262 8.029 8.270 0.036 0.000 0.445 94 W N 1.012 122.396 121.300 0.140 0.000 2.355 94 W HA -0.403 4.566 4.660 0.515 0.000 0.309 94 W C 1.350 177.941 176.519 0.119 0.000 1.206 94 W CA 3.671 61.148 57.345 0.220 0.000 1.284 94 W CB 0.058 29.530 29.460 0.021 0.000 1.145 94 W HN 0.623 8.834 8.180 0.369 0.191 0.502 95 M N -0.420 119.291 119.600 0.185 0.000 2.229 95 M HA -0.448 4.055 4.480 0.039 0.000 0.264 95 M C 2.016 178.307 176.300 -0.015 0.000 1.063 95 M CA 3.645 58.989 55.300 0.074 0.000 1.114 95 M CB 0.033 32.710 32.600 0.128 0.000 1.387 95 M HN -0.556 7.896 8.290 0.270 0.000 0.420 96 M N 0.247 119.835 119.600 -0.019 0.000 2.077 96 M HA -0.326 4.133 4.480 -0.035 0.000 0.261 96 M C 2.151 178.396 176.300 -0.092 0.000 1.070 96 M CA 3.654 58.920 55.300 -0.056 0.000 1.125 96 M CB 0.173 32.724 32.600 -0.081 0.000 1.339 96 M HN -0.522 7.677 8.290 0.016 0.100 0.409 97 I N -0.767 119.717 120.570 -0.143 0.000 2.394 97 I HA -0.427 3.668 4.170 -0.125 0.000 0.251 97 I C 0.725 176.746 176.117 -0.160 0.000 1.136 97 I CA 1.444 62.649 61.300 -0.158 0.000 1.425 97 I CB 0.018 37.908 38.000 -0.184 0.000 1.079 97 I HN 0.467 8.479 8.210 -0.136 0.117 0.425 98 A N -0.531 122.133 122.820 -0.260 0.000 1.972 98 A HA -0.397 3.739 4.320 -0.307 0.000 0.219 98 A C 1.414 178.931 177.584 -0.113 0.000 1.169 98 A CA 3.422 55.301 52.037 -0.263 0.000 0.635 98 A CB -0.928 17.880 19.000 -0.320 0.000 0.810 98 A HN 0.211 8.171 8.150 -0.284 0.020 0.446 99 R N -3.196 117.270 120.500 -0.058 0.000 2.148 99 R HA -0.304 4.028 4.340 -0.013 0.000 0.227 99 R C 1.276 177.594 176.300 0.029 0.000 1.103 99 R CA 2.622 58.719 56.100 -0.006 0.000 0.983 99 R CB -0.092 30.215 30.300 0.011 0.000 0.874 99 R HN -0.566 7.534 8.270 -0.069 0.129 0.451 100 H N -1.294 117.736 119.070 -0.067 0.000 2.451 100 H HA 0.017 4.569 4.556 -0.007 0.000 0.294 100 H C 1.858 177.140 175.328 -0.076 0.000 1.028 100 H CA 2.945 58.964 56.048 -0.049 0.000 1.349 100 H CB 1.457 31.186 29.762 -0.054 0.000 1.444 100 H HN -0.441 7.735 8.280 0.073 0.148 0.538 101 R N 1.469 121.945 120.500 -0.040 0.000 2.092 101 R HA -0.284 4.012 4.340 -0.075 0.000 0.231 101 R C 0.831 177.054 176.300 -0.129 0.000 1.119 101 R CA 1.914 57.959 56.100 -0.091 0.000 0.970 101 R CB -0.186 30.050 30.300 -0.107 0.000 0.864 101 R HN 0.094 8.287 8.270 -0.009 0.071 0.440 102 A N -3.447 119.303 122.820 -0.116 0.000 2.239 102 A HA -0.070 4.199 4.320 -0.085 0.000 0.209 102 A C -0.570 176.935 177.584 -0.131 0.000 1.171 102 A CA 0.519 52.498 52.037 -0.098 0.000 0.768 102 A CB -0.250 18.713 19.000 -0.062 0.000 0.790 102 A HN -0.183 7.800 8.150 -0.102 0.106 0.478 103 K N -5.312 114.957 120.400 -0.220 0.000 1.312 103 K HA -0.344 3.656 4.320 -0.534 0.000 0.723 103 K C -1.584 174.868 176.600 -0.248 0.000 1.921 103 K CA 1.059 57.131 56.287 -0.357 0.000 1.159 103 K CB -1.080 31.230 32.500 -0.316 0.000 2.100 103 K HN -0.701 7.197 8.250 -0.239 0.209 0.497 104 H N -2.915 116.102 119.070 -0.089 0.000 3.239 104 H HA 0.211 4.737 4.556 -0.049 0.000 0.320 104 H C -0.659 174.644 175.328 -0.043 0.000 1.074 104 H CA -0.912 55.101 56.048 -0.058 0.000 1.553 104 H CB -0.435 29.294 29.762 -0.055 0.000 1.752 104 H HN 0.130 7.996 8.280 -0.690 0.000 0.513 105 Q N 4.289 124.130 119.800 0.067 0.000 2.373 105 Q HA -0.028 4.333 4.340 0.035 0.000 0.255 105 Q C -0.025 176.013 176.000 0.064 0.000 0.980 105 Q CA 0.656 56.487 55.803 0.046 0.000 0.882 105 Q CB 0.600 29.348 28.738 0.015 0.000 1.249 105 Q HN 0.286 8.582 8.270 0.043 0.000 0.438 106 K N 1.435 121.865 120.400 0.050 0.000 3.157 106 K HA 0.092 4.427 4.320 0.025 0.000 0.227 106 K C -1.295 175.318 176.600 0.021 0.000 2.067 106 K CA 0.051 56.359 56.287 0.035 0.000 1.439 106 K CB 0.759 33.282 32.500 0.038 0.000 2.372 106 K HN 0.463 8.738 8.250 0.041 0.000 0.557 107 S N 0.000 115.714 115.700 0.023 0.000 2.498 107 S HA 0.000 4.476 4.470 0.011 0.000 0.327 107 S CA 0.000 58.209 58.200 0.014 0.000 1.107 107 S CB 0.000 63.206 63.200 0.010 0.000 0.593 107 S HN 0.000 8.331 8.310 0.034 0.000 0.517