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 2kzu_1_A DATA FIRST_RESID 51 DATA SEQUENCE GSHMGKKCYK LENEKLFEEF LELCKMQTAD HPEVVPFLYN RQQRAHSLFL DATA SEQUENCE ASAEFCNILS RVLSRARSRP AKLYVYINEL CTVLKAHSAK KKLN 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 51 G HA2 0.000 nan 3.960 nan 0.000 0.244 51 G HA3 0.000 3.983 3.960 0.039 0.000 0.244 51 G C 0.000 174.934 174.900 0.056 0.000 0.946 51 G CA 0.000 45.124 45.100 0.040 0.000 0.502 52 S N 0.039 115.785 115.700 0.077 0.000 3.730 52 S HA 0.383 4.908 4.470 0.092 0.000 0.218 52 S C -0.356 174.351 174.600 0.178 0.000 1.053 52 S CA 0.252 58.518 58.200 0.110 0.000 0.878 52 S CB 1.664 64.933 63.200 0.115 0.000 1.064 52 S HN -0.030 8.323 8.310 0.072 0.000 0.583 53 H N 0.371 119.466 119.070 0.042 0.000 5.185 53 H HA 0.221 4.795 4.556 0.031 0.000 0.090 53 H C 0.397 175.748 175.328 0.038 0.000 1.301 53 H CA 0.612 56.682 56.048 0.038 0.000 0.627 53 H CB 1.554 31.343 29.762 0.044 0.000 1.516 53 H HN -0.004 8.374 8.280 0.163 0.000 0.102 54 M N 1.232 120.848 119.600 0.026 0.000 2.419 54 M HA -0.081 4.309 4.480 -0.150 0.000 0.264 54 M C -0.350 175.971 176.300 0.035 0.000 1.082 54 M CA 0.698 55.987 55.300 -0.019 0.000 1.119 54 M CB 0.372 33.037 32.600 0.109 0.000 1.398 54 M HN -0.065 8.416 8.290 0.320 0.000 0.453 55 G N -0.816 108.030 108.800 0.077 0.000 2.451 55 G HA2 -0.185 3.801 3.960 0.044 0.000 0.083 55 G HA3 -0.185 3.806 3.960 0.052 0.000 0.083 55 G C -1.968 172.978 174.900 0.077 0.000 1.107 55 G CA 0.042 45.179 45.100 0.061 0.000 1.117 55 G HN -0.407 7.916 8.290 0.119 0.038 0.454 56 K N -0.804 119.634 120.400 0.063 0.000 2.576 56 K HA 0.159 4.520 4.320 0.067 0.000 0.209 56 K C -0.093 176.545 176.600 0.063 0.000 1.049 56 K CA -0.804 55.518 56.287 0.059 0.000 1.140 56 K CB 0.037 32.559 32.500 0.036 0.000 0.871 56 K HN -0.118 8.162 8.250 0.051 0.000 0.479 57 K N 1.293 121.752 120.400 0.099 0.000 2.518 57 K HA -0.138 4.203 4.320 0.036 0.000 0.276 57 K C -0.612 176.054 176.600 0.109 0.000 0.974 57 K CA 0.660 57.016 56.287 0.115 0.000 0.986 57 K CB 0.516 33.190 32.500 0.289 0.000 0.901 57 K HN -0.022 8.199 8.250 0.116 0.099 0.497 58 C N -0.390 118.904 119.300 -0.010 0.000 2.547 58 C HA 0.263 4.906 4.460 0.105 -0.120 0.327 58 C C -1.207 173.709 174.990 -0.124 0.000 1.076 58 C CA -1.730 57.289 59.018 0.003 0.000 1.390 58 C CB 0.413 28.138 27.740 -0.025 0.000 1.918 58 C HN 0.083 8.220 8.230 -0.156 0.000 0.438 59 Y N 3.660 123.970 120.300 0.017 0.000 2.571 59 Y HA 0.008 4.563 4.550 0.008 0.000 0.275 59 Y C 0.600 176.513 175.900 0.022 0.000 1.179 59 Y CA 0.101 58.209 58.100 0.012 0.000 1.242 59 Y CB -0.338 38.123 38.460 0.002 0.000 1.126 59 Y HN 0.687 9.075 8.280 0.373 0.115 0.524 60 K N 1.171 121.639 120.400 0.115 0.000 1.987 60 K HA -0.364 4.162 4.320 0.102 -0.145 0.216 60 K C 1.454 178.095 176.600 0.068 0.000 1.051 60 K CA 3.063 59.400 56.287 0.083 0.000 0.942 60 K CB -0.769 31.758 32.500 0.046 0.000 0.722 60 K HN 0.103 8.303 8.250 0.087 0.102 0.444 61 L N -6.194 115.049 121.223 0.033 0.000 2.043 61 L HA -0.187 4.171 4.340 0.031 0.000 0.212 61 L C 2.124 179.018 176.870 0.040 0.000 1.075 61 L CA 2.832 57.688 54.840 0.025 0.000 0.752 61 L CB -0.943 41.114 42.059 -0.003 0.000 0.891 61 L HN -0.068 8.169 8.230 0.013 0.000 0.432 62 E N 0.054 120.281 120.200 0.045 0.000 2.017 62 E HA -0.377 3.996 4.350 0.037 0.000 0.193 62 E C 2.432 179.075 176.600 0.072 0.000 0.997 62 E CA 2.835 59.270 56.400 0.059 0.000 0.804 62 E CB -0.752 29.006 29.700 0.097 0.000 0.757 62 E HN -0.201 8.178 8.360 0.031 0.000 0.448 63 N N -1.658 117.105 118.700 0.106 0.000 2.309 63 N HA -0.231 4.513 4.740 0.006 0.000 0.182 63 N C 2.641 178.256 175.510 0.176 0.000 1.018 63 N CA 2.602 55.721 53.050 0.115 0.000 0.876 63 N CB -0.566 38.071 38.487 0.251 0.000 0.972 63 N HN 0.371 8.725 8.380 0.135 0.107 0.434 64 E N 1.102 121.385 120.200 0.137 0.000 2.028 64 E HA -0.299 4.127 4.350 0.126 0.000 0.191 64 E C 2.111 178.796 176.600 0.142 0.000 0.988 64 E CA 3.445 59.921 56.400 0.126 0.000 0.799 64 E CB -0.101 29.650 29.700 0.084 0.000 0.755 64 E HN 0.022 8.427 8.360 0.113 0.023 0.447 65 K N -1.039 119.422 120.400 0.102 0.000 2.167 65 K HA -0.137 4.479 4.320 0.102 -0.234 0.203 65 K C 2.823 179.470 176.600 0.078 0.000 1.052 65 K CA 2.258 58.598 56.287 0.087 0.000 0.956 65 K CB 0.130 32.664 32.500 0.057 0.000 0.735 65 K HN -0.790 7.510 8.250 0.084 0.000 0.451 66 L N 0.359 121.621 121.223 0.065 0.000 1.989 66 L HA -0.335 4.251 4.340 -0.001 -0.246 0.211 66 L C 2.017 178.904 176.870 0.029 0.000 1.071 66 L CA 3.131 57.982 54.840 0.019 0.000 0.749 66 L CB 0.060 42.101 42.059 -0.030 0.000 0.890 66 L HN 0.603 8.765 8.230 0.068 0.108 0.431 67 F N -1.368 118.540 119.950 -0.069 0.000 2.126 67 F HA -0.506 3.948 4.527 -0.121 0.000 0.299 67 F C 1.495 177.258 175.800 -0.061 0.000 1.096 67 F CA 3.716 61.666 58.000 -0.084 0.000 1.255 67 F CB 0.399 39.366 39.000 -0.055 0.000 0.997 67 F HN -0.050 8.267 8.300 0.230 0.121 0.479 68 E N -2.293 118.009 120.200 0.169 0.000 2.274 68 E HA -0.389 4.002 4.350 0.067 0.000 0.194 68 E C 1.797 178.438 176.600 0.067 0.000 0.996 68 E CA 2.896 59.359 56.400 0.106 0.000 0.840 68 E CB -0.843 28.943 29.700 0.143 0.000 0.772 68 E HN -0.397 7.989 8.360 0.198 0.092 0.491 69 E N -0.111 120.116 120.200 0.045 0.000 2.118 69 E HA -0.326 4.030 4.350 0.009 0.000 0.195 69 E C 2.356 178.955 176.600 -0.001 0.000 0.992 69 E CA 2.693 59.099 56.400 0.010 0.000 0.804 69 E CB -0.531 29.160 29.700 -0.015 0.000 0.741 69 E HN -0.206 8.045 8.360 0.049 0.139 0.458 70 F N 0.320 120.164 119.950 -0.178 0.000 2.128 70 F HA -0.188 4.230 4.527 -0.181 0.000 0.295 70 F C 1.144 176.836 175.800 -0.180 0.000 1.100 70 F CA 2.636 60.503 58.000 -0.222 0.000 1.260 70 F CB 0.214 38.986 39.000 -0.380 0.000 1.009 70 F HN -0.926 7.320 8.300 0.078 0.101 0.476 71 L N -0.994 120.328 121.223 0.165 0.000 2.056 71 L HA -0.540 3.895 4.340 0.158 0.000 0.207 71 L C 2.169 179.096 176.870 0.096 0.000 1.078 71 L CA 3.421 58.324 54.840 0.105 0.000 0.749 71 L CB -0.588 41.454 42.059 -0.028 0.000 0.901 71 L HN -0.078 8.125 8.230 0.078 0.074 0.433 72 E N -2.194 118.051 120.200 0.075 0.000 2.150 72 E HA -0.319 4.083 4.350 0.085 0.000 0.193 72 E C 2.237 178.848 176.600 0.017 0.000 0.985 72 E CA 2.846 59.282 56.400 0.060 0.000 0.814 72 E CB -0.407 29.325 29.700 0.054 0.000 0.752 72 E HN 0.487 8.770 8.360 0.070 0.119 0.466 73 L N -0.996 120.211 121.223 -0.027 0.000 2.072 73 L HA -0.163 4.135 4.340 -0.070 0.000 0.205 73 L C 1.672 178.496 176.870 -0.077 0.000 1.079 73 L CA 2.940 57.727 54.840 -0.090 0.000 0.752 73 L CB 0.324 42.258 42.059 -0.209 0.000 0.906 73 L HN -0.739 7.385 8.230 -0.024 0.091 0.436 74 C N -0.801 118.479 119.300 -0.033 0.000 2.425 74 C HA -0.430 3.988 4.460 -0.070 0.000 0.277 74 C C 2.024 177.031 174.990 0.027 0.000 1.280 74 C CA 3.620 62.638 59.018 -0.000 0.000 1.744 74 C CB -1.691 26.113 27.740 0.108 0.000 1.989 74 C HN 0.487 8.514 8.230 0.008 0.207 0.491 75 K N -1.376 119.057 120.400 0.055 0.000 2.211 75 K HA -0.306 4.065 4.320 0.085 0.000 0.204 75 K C 1.931 178.556 176.600 0.042 0.000 1.047 75 K CA 2.857 59.183 56.287 0.066 0.000 0.935 75 K CB -0.370 32.176 32.500 0.077 0.000 0.728 75 K HN 0.308 8.487 8.250 0.064 0.109 0.452 76 M N -2.706 116.905 119.600 0.017 0.000 2.325 76 M HA -0.228 4.263 4.480 0.018 0.000 0.265 76 M C 2.699 179.006 176.300 0.011 0.000 1.094 76 M CA 3.058 58.363 55.300 0.009 0.000 1.161 76 M CB 0.297 32.891 32.600 -0.009 0.000 1.358 76 M HN -0.482 7.635 8.290 0.004 0.176 0.446 77 Q N -1.958 117.839 119.800 -0.005 0.000 2.036 77 Q HA -0.066 4.283 4.340 0.014 0.000 0.195 77 Q C 2.282 178.309 176.000 0.044 0.000 0.971 77 Q CA 2.397 58.200 55.803 0.000 0.000 0.826 77 Q CB 0.773 29.478 28.738 -0.055 0.000 0.896 77 Q HN -0.283 7.891 8.270 -0.023 0.082 0.449 78 T N -2.025 112.548 114.554 0.031 0.000 3.467 78 T HA 0.102 4.576 4.350 0.207 0.000 0.232 78 T C -0.392 174.389 174.700 0.134 0.000 0.876 78 T CA -0.749 61.423 62.100 0.120 0.000 0.939 78 T CB -1.537 67.376 68.868 0.074 0.000 1.165 78 T HN 0.092 8.226 8.240 -0.013 0.099 0.615 79 A N 3.019 125.896 122.820 0.094 0.000 2.015 79 A HA -0.104 4.334 4.320 0.072 -0.075 0.219 79 A C 0.614 178.232 177.584 0.057 0.000 1.163 79 A CA 2.234 54.312 52.037 0.069 0.000 0.646 79 A CB -0.050 18.979 19.000 0.048 0.000 0.806 79 A HN -0.355 7.736 8.150 0.084 0.109 0.448 80 D N -3.813 116.622 120.400 0.057 0.000 2.339 80 D HA -0.095 4.521 4.640 -0.040 0.000 0.217 80 D C -0.481 175.730 176.300 -0.148 0.000 1.050 80 D CA 0.497 54.475 54.000 -0.035 0.000 0.856 80 D CB 0.629 41.402 40.800 -0.046 0.000 0.922 80 D HN 0.229 8.630 8.370 0.095 0.026 0.518 81 H N 1.052 120.187 119.070 0.108 0.000 2.488 81 H HA 0.477 5.160 4.556 0.110 -0.062 0.237 81 H C -1.775 173.629 175.328 0.127 0.000 1.395 81 H CA -2.012 54.114 56.048 0.130 0.000 1.491 81 H CB 1.709 31.588 29.762 0.194 0.000 1.567 81 H HN -0.299 7.870 8.280 0.182 0.220 0.508 82 P HA 0.184 4.702 4.420 0.163 0.000 0.258 82 P C -0.362 177.049 177.300 0.185 0.000 1.403 82 P CA 0.552 63.750 63.100 0.163 0.000 0.826 82 P CB -0.135 31.630 31.700 0.109 0.000 1.414 83 E N -1.170 119.169 120.200 0.231 0.000 2.190 83 E HA -0.073 4.384 4.350 0.178 0.000 0.191 83 E C 1.603 178.372 176.600 0.281 0.000 0.978 83 E CA 2.303 58.835 56.400 0.220 0.000 0.839 83 E CB -0.392 29.432 29.700 0.206 0.000 0.787 83 E HN 0.096 8.508 8.360 0.288 0.121 0.473 84 V N 0.211 120.292 119.914 0.277 0.000 2.233 84 V HA -0.512 3.806 4.120 0.329 0.000 0.247 84 V C 1.335 177.573 176.094 0.240 0.000 1.050 84 V CA 4.178 66.633 62.300 0.257 0.000 1.010 84 V CB -0.512 31.395 31.823 0.139 0.000 0.637 84 V HN -0.809 7.542 8.190 0.268 0.000 0.444 85 V N -1.476 118.570 119.914 0.219 0.000 2.233 85 V HA -0.314 3.900 4.120 0.156 0.000 0.247 85 V C -0.085 176.249 176.094 0.399 0.000 1.050 85 V CA 5.648 68.095 62.300 0.245 0.000 1.010 85 V CB -3.493 28.486 31.823 0.259 0.000 0.637 85 V HN 0.310 8.621 8.190 0.203 0.000 0.444 86 P HA -0.198 4.512 4.420 0.484 0.000 0.218 86 P C 1.722 179.269 177.300 0.411 0.000 1.148 86 P CA 2.775 66.112 63.100 0.394 0.000 0.822 86 P CB -0.443 31.390 31.700 0.222 0.000 0.784 87 F N 0.111 120.169 119.950 0.180 0.000 2.075 87 F HA -0.364 4.234 4.527 0.118 0.000 0.297 87 F C 1.033 176.923 175.800 0.150 0.000 1.113 87 F CA 1.264 59.346 58.000 0.137 0.000 1.218 87 F CB -0.553 38.511 39.000 0.108 0.000 0.984 87 F HN -0.228 8.235 8.300 0.443 0.103 0.472 88 L N -1.665 119.706 121.223 0.246 0.000 2.042 88 L HA -0.563 3.792 4.340 0.025 0.000 0.210 88 L C 2.623 179.639 176.870 0.243 0.000 1.076 88 L CA 3.525 58.462 54.840 0.162 0.000 0.749 88 L CB -0.737 41.372 42.059 0.084 0.000 0.893 88 L HN 0.331 8.711 8.230 0.249 0.000 0.432 89 Y N -1.657 118.779 120.300 0.227 0.000 2.097 89 Y HA -0.377 4.164 4.550 -0.015 0.000 0.282 89 Y C 2.689 178.611 175.900 0.038 0.000 1.152 89 Y CA 3.783 61.934 58.100 0.085 0.000 1.136 89 Y CB -0.597 37.924 38.460 0.102 0.000 0.975 89 Y HN 0.276 8.766 8.280 0.354 0.002 0.498 90 N N -1.448 117.436 118.700 0.305 0.000 2.058 90 N HA -0.358 4.473 4.740 0.153 0.000 0.191 90 N C 2.615 178.223 175.510 0.164 0.000 1.037 90 N CA 3.352 56.529 53.050 0.211 0.000 0.848 90 N CB 0.074 38.699 38.487 0.230 0.000 1.021 90 N HN 0.036 8.454 8.380 0.384 0.193 0.422 91 R N -0.062 120.569 120.500 0.219 0.000 2.096 91 R HA -0.286 4.147 4.340 0.156 0.000 0.235 91 R C 1.988 178.302 176.300 0.024 0.000 1.127 91 R CA 2.441 58.629 56.100 0.146 0.000 0.968 91 R CB -0.393 29.991 30.300 0.139 0.000 0.861 91 R HN 0.276 8.737 8.270 0.318 0.000 0.440 92 Q N -1.506 118.254 119.800 -0.065 0.000 2.119 92 Q HA -0.301 3.909 4.340 -0.217 0.000 0.201 92 Q C 2.645 178.564 176.000 -0.136 0.000 0.972 92 Q CA 2.759 58.424 55.803 -0.230 0.000 0.847 92 Q CB -0.319 28.042 28.738 -0.628 0.000 0.903 92 Q HN -0.404 7.834 8.270 -0.035 0.011 0.433 93 Q N -1.865 117.902 119.800 -0.056 0.000 2.119 93 Q HA -0.193 4.119 4.340 -0.047 0.000 0.201 93 Q C 1.597 177.581 176.000 -0.026 0.000 0.972 93 Q CA 2.271 58.057 55.803 -0.029 0.000 0.847 93 Q CB 0.076 28.821 28.738 0.011 0.000 0.903 93 Q HN -0.434 7.709 8.270 -0.017 0.117 0.433 94 R N -4.234 116.262 120.500 -0.006 0.000 2.359 94 R HA -0.022 4.313 4.340 -0.008 0.000 0.231 94 R C -0.843 175.458 176.300 0.001 0.000 0.913 94 R CA -0.990 55.112 56.100 0.002 0.000 1.075 94 R CB -0.012 30.302 30.300 0.024 0.000 1.087 94 R HN -0.701 7.466 8.270 0.009 0.109 0.515 95 A N -1.682 121.126 122.820 -0.020 0.000 2.327 95 A HA -0.010 4.318 4.320 0.012 0.000 0.283 95 A C -0.894 176.695 177.584 0.008 0.000 1.127 95 A CA -0.918 51.112 52.037 -0.011 0.000 0.810 95 A CB 1.177 20.141 19.000 -0.059 0.000 1.066 95 A HN -0.965 6.960 8.150 -0.041 0.201 0.492 96 H N 4.823 123.874 119.070 -0.030 0.000 3.070 96 H HA -0.137 4.410 4.556 -0.015 0.000 0.313 96 H C 1.196 176.522 175.328 -0.005 0.000 0.997 96 H CA 0.898 56.938 56.048 -0.012 0.000 1.438 96 H CB 1.486 31.246 29.762 -0.004 0.000 1.455 96 H HN 0.483 8.808 8.280 0.154 0.048 0.575 97 S N 6.735 122.299 115.700 -0.227 0.000 2.465 97 S HA -0.313 4.107 4.470 -0.083 0.000 0.241 97 S C 1.117 175.729 174.600 0.021 0.000 1.000 97 S CA 3.146 61.281 58.200 -0.108 0.000 0.964 97 S CB -0.078 63.030 63.200 -0.153 0.000 0.763 97 S HN 0.591 8.597 8.310 -0.507 0.000 0.512 98 L N 0.739 122.076 121.223 0.189 0.000 2.023 98 L HA -0.302 4.121 4.340 0.138 0.000 0.205 98 L C 1.596 178.574 176.870 0.180 0.000 1.073 98 L CA 2.788 57.761 54.840 0.221 0.000 0.745 98 L CB -0.270 41.985 42.059 0.327 0.000 0.900 98 L HN -0.789 7.594 8.230 0.360 0.063 0.435 99 F N 0.703 120.678 119.950 0.041 0.000 2.126 99 F HA -0.285 4.225 4.527 -0.027 0.000 0.299 99 F C 1.767 177.522 175.800 -0.074 0.000 1.096 99 F CA 2.872 60.846 58.000 -0.043 0.000 1.255 99 F CB -0.128 38.820 39.000 -0.087 0.000 0.997 99 F HN -0.687 7.841 8.300 0.379 0.000 0.479 100 L N -5.476 115.611 121.223 -0.228 0.000 2.362 100 L HA -0.285 3.700 4.340 -0.591 0.000 0.219 100 L C 0.404 177.280 176.870 0.010 0.000 1.134 100 L CA 1.639 56.316 54.840 -0.271 0.000 0.807 100 L CB -0.916 41.026 42.059 -0.195 0.000 0.927 100 L HN -0.603 7.604 8.230 -0.030 0.006 0.447 101 A N -3.969 118.864 122.820 0.022 0.000 2.500 101 A HA 0.268 4.748 4.320 0.135 -0.079 0.267 101 A C -0.797 176.880 177.584 0.154 0.000 1.290 101 A CA -1.168 50.930 52.037 0.102 0.000 0.928 101 A CB 0.222 19.272 19.000 0.083 0.000 1.066 101 A HN -0.324 7.643 8.150 0.008 0.188 0.516 102 S N 0.137 115.860 115.700 0.039 0.000 2.621 102 S HA 0.308 4.842 4.470 0.106 0.000 0.302 102 S C 0.441 174.860 174.600 -0.302 0.000 1.093 102 S CA -1.590 56.591 58.200 -0.031 0.000 1.017 102 S CB 2.628 65.794 63.200 -0.057 0.000 1.077 102 S HN -0.429 7.671 8.310 -0.058 0.176 0.517 103 A N 2.749 125.185 122.820 -0.640 0.000 2.015 103 A HA -0.247 2.937 4.320 -1.894 0.000 0.219 103 A C 1.805 179.094 177.584 -0.492 0.000 1.163 103 A CA 2.918 54.278 52.037 -1.130 0.000 0.646 103 A CB -0.608 17.783 19.000 -1.015 0.000 0.806 103 A HN 0.652 8.575 8.150 -0.380 0.000 0.448 104 E N -0.853 119.179 120.200 -0.281 0.000 2.051 104 E HA -0.249 4.034 4.350 -0.113 0.000 0.192 104 E C 1.731 178.254 176.600 -0.129 0.000 0.991 104 E CA 2.985 59.310 56.400 -0.125 0.000 0.799 104 E CB -0.390 29.334 29.700 0.040 0.000 0.748 104 E HN 0.286 8.457 8.360 -0.255 0.036 0.449 105 F N -0.740 118.862 119.950 -0.580 0.000 2.293 105 F HA -0.271 3.988 4.527 -0.447 0.000 0.300 105 F C 1.180 176.812 175.800 -0.280 0.000 1.086 105 F CA 2.034 59.655 58.000 -0.632 0.000 1.375 105 F CB -0.167 38.176 39.000 -1.096 0.000 1.045 105 F HN -0.731 7.310 8.300 -0.431 0.000 0.516 106 C N 1.047 120.169 119.300 -0.297 0.000 2.429 106 C HA -0.287 4.145 4.460 -0.277 -0.138 0.277 106 C C 2.222 177.079 174.990 -0.222 0.000 1.262 106 C CA 1.874 60.739 59.018 -0.254 0.000 1.733 106 C CB -1.162 26.470 27.740 -0.180 0.000 2.010 106 C HN -0.448 7.482 8.230 -0.286 0.128 0.483 107 N N 1.412 120.000 118.700 -0.186 0.000 2.058 107 N HA -0.277 4.397 4.740 -0.109 0.000 0.191 107 N C 2.262 177.696 175.510 -0.126 0.000 1.037 107 N CA 4.020 56.995 53.050 -0.124 0.000 0.848 107 N CB -0.122 38.314 38.487 -0.084 0.000 1.021 107 N HN -0.650 7.523 8.380 -0.203 0.086 0.422 108 I N 0.748 121.246 120.570 -0.120 0.000 2.118 108 I HA -0.475 3.684 4.170 -0.019 0.000 0.241 108 I C 1.615 177.613 176.117 -0.198 0.000 1.070 108 I CA 4.009 65.258 61.300 -0.085 0.000 1.327 108 I CB -0.147 37.892 38.000 0.064 0.000 1.034 108 I HN -0.341 7.807 8.210 -0.104 0.000 0.405 109 L N -1.583 119.401 121.223 -0.398 0.000 1.994 109 L HA -0.572 3.543 4.340 -0.374 0.000 0.208 109 L C 2.139 178.884 176.870 -0.208 0.000 1.071 109 L CA 3.991 58.599 54.840 -0.386 0.000 0.745 109 L CB -0.482 41.256 42.059 -0.535 0.000 0.892 109 L HN 0.448 8.245 8.230 -0.544 0.107 0.431 110 S N -1.213 114.377 115.700 -0.182 0.000 2.383 110 S HA -0.356 4.045 4.470 -0.115 0.000 0.229 110 S C 2.407 176.931 174.600 -0.126 0.000 1.030 110 S CA 3.554 61.678 58.200 -0.127 0.000 1.002 110 S CB -0.341 62.799 63.200 -0.100 0.000 0.829 110 S HN 0.126 8.310 8.310 -0.210 0.000 0.467 111 R N 1.890 122.312 120.500 -0.129 0.000 2.056 111 R HA -0.192 4.069 4.340 -0.133 0.000 0.227 111 R C 2.391 178.572 176.300 -0.198 0.000 1.149 111 R CA 3.286 59.305 56.100 -0.135 0.000 0.937 111 R CB 0.253 30.496 30.300 -0.095 0.000 0.835 111 R HN -0.076 8.104 8.270 -0.131 0.012 0.430 112 V N -1.454 118.370 119.914 -0.150 0.000 2.358 112 V HA -0.309 3.547 4.120 -0.440 0.000 0.246 112 V C 1.781 177.803 176.094 -0.119 0.000 1.047 112 V CA 3.794 65.997 62.300 -0.162 0.000 1.035 112 V CB -0.325 31.555 31.823 0.095 0.000 0.658 112 V HN 0.427 8.439 8.190 -0.109 0.112 0.452 113 L N -0.370 120.872 121.223 0.032 0.000 1.989 113 L HA -0.341 3.891 4.340 -0.180 0.000 0.211 113 L C 1.475 178.162 176.870 -0.305 0.000 1.071 113 L CA 4.142 58.947 54.840 -0.059 0.000 0.749 113 L CB -0.545 41.528 42.059 0.023 0.000 0.890 113 L HN 0.103 8.336 8.230 0.006 0.000 0.431 114 S N -0.379 115.182 115.700 -0.233 0.000 2.406 114 S HA -0.290 4.058 4.470 -0.203 0.000 0.228 114 S C 2.070 176.509 174.600 -0.269 0.000 1.020 114 S CA 3.732 61.801 58.200 -0.218 0.000 0.965 114 S CB -0.300 62.806 63.200 -0.157 0.000 0.798 114 S HN -0.699 7.498 8.310 -0.188 0.000 0.488 115 R N 1.292 121.555 120.500 -0.396 0.000 2.083 115 R HA -0.302 3.841 4.340 -0.328 0.000 0.237 115 R C 2.148 178.192 176.300 -0.427 0.000 1.137 115 R CA 2.508 58.286 56.100 -0.538 0.000 0.951 115 R CB -0.715 28.924 30.300 -1.101 0.000 0.851 115 R HN 0.232 8.263 8.270 -0.399 0.000 0.434 116 A N -1.720 120.825 122.820 -0.460 0.000 2.066 116 A HA -0.092 4.502 4.320 0.180 -0.166 0.218 116 A C 1.875 179.328 177.584 -0.218 0.000 1.157 116 A CA 2.327 54.263 52.037 -0.168 0.000 0.670 116 A CB -0.585 18.169 19.000 -0.411 0.000 0.804 116 A HN 0.175 7.888 8.150 -0.593 0.081 0.453 117 R N -2.024 118.320 120.500 -0.259 0.000 2.062 117 R HA -0.237 3.989 4.340 -0.190 0.000 0.229 117 R C 2.447 178.678 176.300 -0.114 0.000 1.128 117 R CA 2.388 58.376 56.100 -0.186 0.000 0.960 117 R CB -0.133 30.060 30.300 -0.178 0.000 0.855 117 R HN -0.251 7.698 8.270 -0.311 0.135 0.432 118 S N -1.400 114.236 115.700 -0.106 0.000 2.371 118 S HA -0.156 4.281 4.470 -0.056 0.000 0.224 118 S C 0.569 175.154 174.600 -0.026 0.000 1.029 118 S CA 2.989 61.151 58.200 -0.063 0.000 0.978 118 S CB 0.849 64.008 63.200 -0.068 0.000 0.833 118 S HN -0.315 7.910 8.310 -0.141 0.000 0.466 119 R N -0.724 119.776 120.500 -0.000 0.000 2.664 119 R HA 0.512 4.877 4.340 0.043 0.000 0.281 119 R C -1.486 174.865 176.300 0.085 0.000 1.383 119 R CA -3.180 52.962 56.100 0.069 0.000 1.563 119 R CB -0.451 29.942 30.300 0.155 0.000 1.131 119 R HN 0.065 8.205 8.270 -0.030 0.112 0.599 120 P HA -0.078 4.520 4.420 -0.025 -0.193 0.219 120 P C 1.181 178.509 177.300 0.047 0.000 1.146 120 P CA 2.218 65.323 63.100 0.009 0.000 0.808 120 P CB 0.163 31.858 31.700 -0.007 0.000 0.779 121 A N -2.417 120.436 122.820 0.055 0.000 2.019 121 A HA -0.121 4.241 4.320 0.070 0.000 0.219 121 A C 0.861 178.482 177.584 0.061 0.000 1.164 121 A CA 2.120 54.193 52.037 0.059 0.000 0.644 121 A CB -0.449 18.576 19.000 0.041 0.000 0.805 121 A HN 0.280 8.420 8.150 0.047 0.039 0.449 122 K N -3.618 116.806 120.400 0.040 0.000 2.564 122 K HA 0.327 4.620 4.320 -0.046 0.000 0.205 122 K C 0.008 176.495 176.600 -0.187 0.000 1.053 122 K CA -1.234 54.999 56.287 -0.091 0.000 1.072 122 K CB 0.499 32.881 32.500 -0.196 0.000 0.822 122 K HN -0.560 7.590 8.250 0.080 0.148 0.497 123 L N 1.720 122.959 121.223 0.027 0.000 2.051 123 L HA -0.404 4.064 4.340 0.213 0.000 0.214 123 L C 0.717 177.596 176.870 0.015 0.000 1.076 123 L CA 3.596 58.456 54.840 0.033 0.000 0.758 123 L CB -0.200 41.786 42.059 -0.120 0.000 0.890 123 L HN -0.513 7.571 8.230 0.063 0.183 0.433 124 Y N -3.896 116.391 120.300 -0.021 0.000 2.181 124 Y HA -0.426 4.154 4.550 0.050 0.000 0.288 124 Y C 2.159 178.009 175.900 -0.083 0.000 1.146 124 Y CA 4.454 62.544 58.100 -0.017 0.000 1.164 124 Y CB -1.122 37.315 38.460 -0.039 0.000 0.982 124 Y HN -0.009 8.400 8.280 0.247 0.019 0.515 125 V N 0.098 119.964 119.914 -0.081 0.000 2.324 125 V HA -0.514 3.552 4.120 -0.091 0.000 0.250 125 V C 1.727 177.725 176.094 -0.160 0.000 1.060 125 V CA 4.487 66.655 62.300 -0.220 0.000 1.042 125 V CB -0.710 30.847 31.823 -0.444 0.000 0.650 125 V HN -0.508 7.623 8.190 -0.098 0.000 0.450 126 Y N -2.009 118.371 120.300 0.133 0.000 2.314 126 Y HA -0.061 4.549 4.550 0.100 0.000 0.293 126 Y C 2.902 178.846 175.900 0.073 0.000 1.129 126 Y CA 1.304 59.505 58.100 0.169 0.000 1.201 126 Y CB -1.273 37.362 38.460 0.292 0.000 0.999 126 Y HN -0.765 7.142 8.280 -0.469 0.092 0.541 127 I N 0.765 121.461 120.570 0.211 0.000 2.163 127 I HA -0.744 3.162 4.170 -0.441 0.000 0.243 127 I C 1.775 177.804 176.117 -0.146 0.000 1.085 127 I CA 4.797 66.033 61.300 -0.107 0.000 1.347 127 I CB -0.470 37.511 38.000 -0.032 0.000 1.044 127 I HN 0.459 8.671 8.210 0.305 0.181 0.408 128 N N -0.315 118.357 118.700 -0.046 0.000 2.043 128 N HA -0.444 4.241 4.740 -0.092 0.000 0.193 128 N C 2.363 177.850 175.510 -0.038 0.000 1.037 128 N CA 3.644 56.664 53.050 -0.049 0.000 0.851 128 N CB -0.019 38.464 38.487 -0.005 0.000 1.027 128 N HN 0.381 8.579 8.380 0.011 0.189 0.422 129 E N 0.794 121.002 120.200 0.014 0.000 2.012 129 E HA -0.382 4.002 4.350 0.057 0.000 0.197 129 E C 2.188 178.820 176.600 0.053 0.000 1.007 129 E CA 3.001 59.437 56.400 0.060 0.000 0.816 129 E CB -0.009 29.773 29.700 0.137 0.000 0.762 129 E HN 0.151 8.415 8.360 0.033 0.116 0.451 130 L N -0.358 120.862 121.223 -0.005 0.000 2.043 130 L HA -0.318 4.111 4.340 0.148 0.000 0.212 130 L C 2.109 179.027 176.870 0.080 0.000 1.075 130 L CA 3.162 58.000 54.840 -0.002 0.000 0.752 130 L CB -0.461 41.367 42.059 -0.384 0.000 0.891 130 L HN 0.133 8.236 8.230 -0.032 0.108 0.432 131 C N -1.488 117.773 119.300 -0.066 0.000 2.453 131 C HA -0.446 4.000 4.460 -0.023 0.000 0.277 131 C C 1.883 176.857 174.990 -0.027 0.000 1.262 131 C CA 4.206 63.164 59.018 -0.100 0.000 1.718 131 C CB -0.661 26.850 27.740 -0.381 0.000 2.031 131 C HN 0.061 8.194 8.230 -0.147 0.009 0.480 132 T N 3.207 117.746 114.554 -0.025 0.000 2.821 132 T HA -0.421 3.910 4.350 -0.031 0.000 0.267 132 T C 1.827 176.513 174.700 -0.022 0.000 1.046 132 T CA 4.936 67.022 62.100 -0.022 0.000 1.139 132 T CB -0.070 68.787 68.868 -0.019 0.000 0.871 132 T HN 0.031 8.248 8.240 -0.038 0.000 0.454 133 V N 2.554 122.518 119.914 0.083 0.000 2.324 133 V HA -0.390 3.838 4.120 0.180 0.000 0.250 133 V C 2.178 178.381 176.094 0.182 0.000 1.060 133 V CA 4.547 66.984 62.300 0.228 0.000 1.042 133 V CB -0.863 31.222 31.823 0.437 0.000 0.650 133 V HN 0.767 8.886 8.190 0.099 0.130 0.450 134 L N -1.655 119.664 121.223 0.160 0.000 1.989 134 L HA -0.414 3.979 4.340 0.089 0.000 0.211 134 L C 2.824 179.660 176.870 -0.056 0.000 1.071 134 L CA 3.310 58.186 54.840 0.060 0.000 0.749 134 L CB -0.681 41.405 42.059 0.046 0.000 0.890 134 L HN -0.538 7.697 8.230 0.177 0.100 0.431 135 K N -2.332 118.026 120.400 -0.069 0.000 2.243 135 K HA -0.062 4.392 4.320 -0.076 -0.179 0.201 135 K C 1.544 178.021 176.600 -0.206 0.000 1.051 135 K CA 0.942 57.170 56.287 -0.099 0.000 0.970 135 K CB -0.110 32.361 32.500 -0.048 0.000 0.755 135 K HN -0.750 7.477 8.250 -0.038 0.000 0.465 136 A N -2.951 119.676 122.820 -0.322 0.000 1.933 136 A HA -0.206 3.896 4.320 -0.363 0.000 0.218 136 A C 1.099 178.247 177.584 -0.727 0.000 1.175 136 A CA 2.580 54.292 52.037 -0.543 0.000 0.628 136 A CB 0.391 18.953 19.000 -0.730 0.000 0.814 136 A HN 0.224 8.109 8.150 -0.258 0.110 0.444 137 H N -8.370 110.428 119.070 -0.453 0.000 2.755 137 H HA 0.392 4.671 4.556 -0.462 0.000 0.273 137 H C -0.976 174.001 175.328 -0.584 0.000 1.055 137 H CA -0.670 54.965 56.048 -0.688 0.000 1.191 137 H CB 1.835 30.766 29.762 -1.386 0.000 1.536 137 H HN -0.505 7.377 8.280 -0.636 0.017 0.529 138 S N -1.107 114.417 115.700 -0.293 0.000 2.547 138 S HA 0.194 4.613 4.470 -0.085 0.000 0.281 138 S C -1.155 173.420 174.600 -0.041 0.000 1.118 138 S CA -1.053 57.093 58.200 -0.089 0.000 0.947 138 S CB 2.310 65.542 63.200 0.053 0.000 1.053 138 S HN -0.730 7.288 8.310 -0.298 0.113 0.482 139 A N 1.129 123.959 122.820 0.016 0.000 2.860 139 A HA -0.441 3.931 4.320 0.087 0.000 0.267 139 A C -1.204 176.362 177.584 -0.030 0.000 1.421 139 A CA 1.617 53.678 52.037 0.040 0.000 0.831 139 A CB -0.811 18.230 19.000 0.069 0.000 1.041 139 A HN 0.795 8.945 8.150 -0.000 0.000 0.623 140 K N -5.278 115.072 120.400 -0.084 0.000 2.798 140 K HA -0.046 4.232 4.320 -0.070 0.000 0.145 140 K C -1.679 174.849 176.600 -0.120 0.000 1.147 140 K CA -0.004 56.229 56.287 -0.091 0.000 1.138 140 K CB 0.861 33.306 32.500 -0.092 0.000 0.880 140 K HN -0.028 8.108 8.250 -0.114 0.046 0.419 141 K N 1.795 122.111 120.400 -0.141 0.000 2.278 141 K HA 0.002 4.235 4.320 -0.146 0.000 0.237 141 K C -0.343 176.192 176.600 -0.107 0.000 1.229 141 K CA 0.604 56.805 56.287 -0.144 0.000 1.155 141 K CB -1.266 31.128 32.500 -0.176 0.000 1.590 141 K HN 0.166 8.326 8.250 -0.151 0.000 0.290 142 K N 2.486 122.835 120.400 -0.086 0.000 2.313 142 K HA -0.037 4.247 4.320 -0.060 0.000 0.197 142 K C 0.811 177.381 176.600 -0.050 0.000 1.061 142 K CA 1.333 57.583 56.287 -0.062 0.000 0.980 142 K CB 0.451 32.920 32.500 -0.052 0.000 0.888 142 K HN 0.297 8.430 8.250 -0.092 0.062 0.502 143 L N -0.865 120.324 121.223 -0.056 0.000 2.056 143 L HA -0.219 4.101 4.340 -0.033 0.000 0.207 143 L C 0.706 177.561 176.870 -0.025 0.000 1.078 143 L CA 1.789 56.605 54.840 -0.040 0.000 0.749 143 L CB -0.506 41.523 42.059 -0.051 0.000 0.901 143 L HN 0.050 8.237 8.230 -0.073 0.000 0.433 144 N N 0.000 118.683 118.700 -0.028 0.000 1.763 144 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 144 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 144 N CB 0.000 38.487 38.487 0.000 0.000 1.341 144 N HN 0.000 8.353 8.380 -0.045 0.000 0.667