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 1ck2_1_A DATA FIRST_RESID 2 DATA SEQUENCE APVKSQESIN QKLALVIKSG KYTLGYKSTV KSLRQGKSKL IIIAANTPVL DATA SEQUENCE RKSELEYYAM LSKTKVYYFQ GGNNELGTAV GKLFRVGVVS ILEAGDSDIL DATA SEQUENCE TTLA 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 2 A HA 0.000 4.235 4.320 -0.142 0.000 0.244 2 A C 0.000 177.528 177.584 -0.094 0.000 1.274 2 A CA 0.000 51.890 52.037 -0.245 0.000 0.836 2 A CB 0.000 18.933 19.000 -0.111 0.000 0.831 3 P HA 0.093 4.505 4.420 -0.013 0.000 0.265 3 P C 0.880 178.172 177.300 -0.013 0.000 1.193 3 P CA -0.629 62.467 63.100 -0.008 0.000 0.765 3 P CB 0.765 32.475 31.700 0.017 0.000 0.823 4 V N 4.580 124.490 119.914 -0.006 0.000 2.277 4 V HA -0.461 3.662 4.120 0.006 0.000 0.255 4 V C 0.878 176.975 176.094 0.004 0.000 1.074 4 V CA 3.052 65.353 62.300 0.002 0.000 1.058 4 V CB 0.371 32.197 31.823 0.004 0.000 0.656 4 V HN 0.413 8.600 8.190 -0.006 0.000 0.449 5 K N -4.317 116.083 120.400 -0.001 0.000 2.379 5 K HA 0.035 4.359 4.320 0.008 0.000 0.194 5 K C 1.233 177.825 176.600 -0.013 0.000 1.031 5 K CA 1.162 57.449 56.287 -0.001 0.000 1.037 5 K CB -0.197 32.303 32.500 0.000 0.000 0.824 5 K HN -0.113 8.136 8.250 -0.002 0.000 0.516 6 S N 1.301 116.981 115.700 -0.032 0.000 2.679 6 S HA 0.267 4.911 4.470 -0.049 -0.203 0.233 6 S C 0.019 174.533 174.600 -0.144 0.000 0.951 6 S CA -0.535 57.628 58.200 -0.062 0.000 0.973 6 S CB -0.280 62.896 63.200 -0.040 0.000 0.778 6 S HN 0.028 8.156 8.310 -0.026 0.166 0.477 7 Q N -0.135 119.585 119.800 -0.134 0.000 2.291 7 Q HA -0.264 3.686 4.340 -0.650 0.000 0.206 7 Q C 1.308 177.293 176.000 -0.024 0.000 0.976 7 Q CA 2.562 58.257 55.803 -0.179 0.000 0.875 7 Q CB -0.857 27.940 28.738 0.099 0.000 0.927 7 Q HN 0.453 8.597 8.270 -0.057 0.091 0.450 8 E N -1.219 118.976 120.200 -0.008 0.000 2.140 8 E HA -0.190 4.197 4.350 0.062 0.000 0.191 8 E C 1.106 177.695 176.600 -0.019 0.000 0.973 8 E CA 2.730 59.140 56.400 0.018 0.000 0.829 8 E CB -0.737 28.975 29.700 0.020 0.000 0.781 8 E HN -0.381 7.924 8.360 -0.024 0.040 0.466 9 S N 2.315 117.982 115.700 -0.056 0.000 2.345 9 S HA -0.227 4.215 4.470 -0.046 0.000 0.220 9 S C 2.094 176.633 174.600 -0.101 0.000 1.031 9 S CA 4.057 62.217 58.200 -0.067 0.000 0.996 9 S CB -0.447 62.713 63.200 -0.066 0.000 0.882 9 S HN -0.273 7.929 8.310 -0.058 0.073 0.445 10 I N 1.162 121.629 120.570 -0.172 0.000 2.226 10 I HA -0.433 3.598 4.170 -0.232 0.000 0.245 10 I C 0.623 176.685 176.117 -0.091 0.000 1.100 10 I CA 2.793 63.957 61.300 -0.227 0.000 1.374 10 I CB -0.463 37.277 38.000 -0.433 0.000 1.057 10 I HN -0.136 7.954 8.210 -0.200 0.000 0.413 11 N N -0.281 118.422 118.700 0.006 0.000 2.007 11 N HA -0.453 4.372 4.740 0.141 0.000 0.197 11 N C 1.990 177.511 175.510 0.019 0.000 1.050 11 N CA 3.804 56.908 53.050 0.091 0.000 0.856 11 N CB -0.574 38.002 38.487 0.148 0.000 1.050 11 N HN -0.311 8.048 8.380 -0.036 0.000 0.423 12 Q N -0.042 119.759 119.800 0.000 0.000 2.030 12 Q HA -0.358 3.979 4.340 -0.006 0.000 0.204 12 Q C 2.174 178.156 176.000 -0.030 0.000 0.986 12 Q CA 3.716 59.511 55.803 -0.013 0.000 0.843 12 Q CB 0.092 28.822 28.738 -0.013 0.000 0.904 12 Q HN 0.301 8.463 8.270 0.002 0.109 0.420 13 K N -0.347 120.025 120.400 -0.047 0.000 2.057 13 K HA -0.284 4.008 4.320 -0.046 0.000 0.207 13 K C 2.521 179.084 176.600 -0.062 0.000 1.049 13 K CA 3.178 59.430 56.287 -0.058 0.000 0.931 13 K CB -0.113 32.340 32.500 -0.077 0.000 0.714 13 K HN -0.160 8.058 8.250 -0.054 0.000 0.440 14 L N -1.291 119.891 121.223 -0.068 0.000 2.056 14 L HA -0.334 3.963 4.340 -0.072 0.000 0.207 14 L C 0.992 177.815 176.870 -0.078 0.000 1.078 14 L CA 3.267 58.066 54.840 -0.069 0.000 0.749 14 L CB -0.048 41.976 42.059 -0.059 0.000 0.901 14 L HN 0.177 8.260 8.230 -0.068 0.106 0.433 15 A N -0.202 122.579 122.820 -0.065 0.000 1.902 15 A HA -0.334 3.913 4.320 -0.122 0.000 0.217 15 A C 1.847 179.392 177.584 -0.066 0.000 1.181 15 A CA 3.112 55.102 52.037 -0.078 0.000 0.623 15 A CB -0.732 18.240 19.000 -0.047 0.000 0.818 15 A HN 0.209 8.333 8.150 -0.042 0.000 0.443 16 L N -1.788 119.408 121.223 -0.046 0.000 2.043 16 L HA -0.431 3.892 4.340 -0.029 0.000 0.212 16 L C 1.996 178.846 176.870 -0.033 0.000 1.075 16 L CA 3.007 57.826 54.840 -0.035 0.000 0.752 16 L CB 0.081 42.123 42.059 -0.029 0.000 0.891 16 L HN 0.206 8.304 8.230 -0.042 0.107 0.432 17 V N -0.127 119.763 119.914 -0.040 0.000 2.270 17 V HA -0.513 3.598 4.120 -0.015 0.000 0.245 17 V C 1.945 178.023 176.094 -0.026 0.000 1.043 17 V CA 5.125 67.408 62.300 -0.028 0.000 1.014 17 V CB -0.142 31.663 31.823 -0.029 0.000 0.645 17 V HN -0.042 8.048 8.190 -0.048 0.071 0.447 18 I N -1.390 119.129 120.570 -0.085 0.000 2.502 18 I HA -0.525 3.603 4.170 -0.070 0.000 0.258 18 I C 1.980 178.064 176.117 -0.055 0.000 1.172 18 I CA 3.091 64.294 61.300 -0.162 0.000 1.430 18 I CB -0.506 37.215 38.000 -0.466 0.000 1.086 18 I HN 0.188 8.223 8.210 -0.109 0.110 0.440 19 K N -1.190 119.188 120.400 -0.036 0.000 2.173 19 K HA -0.273 4.045 4.320 -0.004 0.000 0.207 19 K C 1.066 177.682 176.600 0.027 0.000 1.046 19 K CA 2.508 58.793 56.287 -0.003 0.000 0.929 19 K CB 0.336 32.830 32.500 -0.010 0.000 0.720 19 K HN -0.351 7.838 8.250 -0.054 0.029 0.453 20 S N -5.885 109.839 115.700 0.039 0.000 2.615 20 S HA 0.105 4.613 4.470 0.063 0.000 0.277 20 S C 0.446 175.088 174.600 0.070 0.000 1.068 20 S CA 0.290 58.521 58.200 0.052 0.000 1.315 20 S CB 3.229 66.447 63.200 0.030 0.000 1.193 20 S HN -0.138 8.078 8.310 0.029 0.111 0.656 21 G N 3.316 112.164 108.800 0.080 0.000 2.572 21 G HA2 -0.025 4.023 3.960 0.062 0.000 0.261 21 G HA3 -0.025 3.985 3.960 0.076 -0.005 0.261 21 G C -1.359 173.642 174.900 0.170 0.000 1.197 21 G CA -0.157 44.998 45.100 0.092 0.000 0.870 21 G HN 0.056 8.278 8.290 0.062 0.106 0.548 22 K N 1.770 122.239 120.400 0.114 0.000 2.285 22 K HA 0.219 4.567 4.320 0.047 0.000 0.286 22 K C -1.051 175.618 176.600 0.116 0.000 1.072 22 K CA -0.440 55.890 56.287 0.072 0.000 0.913 22 K CB -0.255 32.246 32.500 0.003 0.000 1.067 22 K HN 0.343 8.528 8.250 0.073 0.109 0.479 23 Y N 1.511 121.812 120.300 0.001 0.000 2.662 23 Y HA 1.087 5.778 4.550 -0.004 -0.144 0.335 23 Y C -0.888 175.016 175.900 0.006 0.000 1.066 23 Y CA -3.505 54.597 58.100 0.003 0.000 1.116 23 Y CB 2.862 41.329 38.460 0.012 0.000 1.308 23 Y HN -0.018 8.188 8.280 -0.122 0.000 0.502 24 T N -1.078 113.521 114.554 0.076 0.000 2.923 24 T HA 0.289 4.564 4.350 -0.125 0.000 0.311 24 T C -2.422 172.367 174.700 0.148 0.000 1.183 24 T CA -1.124 60.980 62.100 0.007 0.000 1.020 24 T CB 1.959 70.802 68.868 -0.042 0.000 1.165 24 T HN 0.613 8.990 8.240 0.227 0.000 0.482 25 L N 5.220 126.521 121.223 0.131 0.000 2.436 25 L HA 0.639 5.179 4.340 0.074 -0.156 0.268 25 L C -0.936 175.957 176.870 0.038 0.000 0.974 25 L CA -0.924 53.990 54.840 0.123 0.000 0.826 25 L CB 3.737 45.974 42.059 0.297 0.000 1.291 25 L HN 0.342 8.624 8.230 0.086 0.000 0.406 26 G N 1.887 110.649 108.800 -0.062 0.000 2.719 26 G HA2 -0.340 3.552 3.960 -0.113 0.000 0.686 26 G HA3 -0.340 3.612 3.960 -0.012 0.000 0.686 26 G C -1.445 173.474 174.900 0.032 0.000 1.201 26 G CA -0.463 44.609 45.100 -0.047 0.000 0.768 26 G HN 0.433 8.670 8.290 -0.087 0.000 0.629 27 Y N 2.967 123.247 120.300 -0.034 0.000 2.053 27 Y HA -0.574 3.980 4.550 0.006 0.000 0.277 27 Y C 1.134 177.037 175.900 0.005 0.000 1.159 27 Y CA 4.665 62.764 58.100 -0.002 0.000 1.125 27 Y CB 0.421 38.886 38.460 0.007 0.000 0.969 27 Y HN 0.382 8.772 8.280 0.182 0.000 0.492 28 K N -1.805 118.688 120.400 0.155 0.000 2.063 28 K HA -0.406 3.943 4.320 0.050 0.000 0.208 28 K C 2.195 178.770 176.600 -0.042 0.000 1.048 28 K CA 3.754 60.075 56.287 0.058 0.000 0.928 28 K CB -0.624 31.930 32.500 0.091 0.000 0.713 28 K HN 0.347 8.742 8.250 0.241 0.000 0.442 29 S N -1.076 114.610 115.700 -0.023 0.000 2.353 29 S HA -0.344 4.102 4.470 -0.040 0.000 0.222 29 S C 2.029 176.577 174.600 -0.087 0.000 1.035 29 S CA 3.683 61.859 58.200 -0.040 0.000 1.025 29 S CB -0.425 62.774 63.200 -0.001 0.000 0.902 29 S HN -0.592 7.728 8.310 0.017 0.000 0.440 30 T N 3.420 117.910 114.554 -0.107 0.000 2.622 30 T HA -0.334 3.957 4.350 -0.100 0.000 0.266 30 T C 1.544 176.112 174.700 -0.220 0.000 1.047 30 T CA 3.888 65.905 62.100 -0.138 0.000 1.159 30 T CB -0.103 68.692 68.868 -0.122 0.000 0.863 30 T HN -0.027 8.159 8.240 -0.090 0.000 0.422 31 V N 1.748 121.464 119.914 -0.330 0.000 2.250 31 V HA -0.647 3.110 4.120 -0.604 0.000 0.253 31 V C 1.435 177.254 176.094 -0.457 0.000 1.065 31 V CA 5.262 67.274 62.300 -0.480 0.000 1.039 31 V CB -0.561 31.013 31.823 -0.415 0.000 0.647 31 V HN 0.238 8.203 8.190 -0.375 0.000 0.446 32 K N -0.652 119.588 120.400 -0.266 0.000 2.015 32 K HA -0.507 3.695 4.320 -0.197 0.000 0.216 32 K C 2.212 178.705 176.600 -0.179 0.000 1.052 32 K CA 3.901 60.073 56.287 -0.191 0.000 0.937 32 K CB -0.208 32.223 32.500 -0.115 0.000 0.719 32 K HN 0.207 8.332 8.250 -0.207 0.000 0.446 33 S N -1.494 114.117 115.700 -0.149 0.000 2.399 33 S HA -0.227 4.361 4.470 -0.094 -0.174 0.231 33 S C 1.563 176.098 174.600 -0.109 0.000 1.022 33 S CA 3.431 61.565 58.200 -0.111 0.000 0.983 33 S CB -0.025 63.122 63.200 -0.089 0.000 0.803 33 S HN -0.446 7.774 8.310 -0.149 0.000 0.480 34 L N -1.394 119.741 121.223 -0.148 0.000 2.095 34 L HA -0.191 4.117 4.340 -0.053 0.000 0.204 34 L C 2.613 179.408 176.870 -0.125 0.000 1.080 34 L CA 2.295 57.070 54.840 -0.108 0.000 0.759 34 L CB -0.228 41.789 42.059 -0.069 0.000 0.914 34 L HN 0.235 8.243 8.230 -0.195 0.105 0.439 35 R N -0.641 119.702 120.500 -0.263 0.000 2.193 35 R HA -0.302 3.982 4.340 -0.092 0.000 0.229 35 R C 1.966 178.212 176.300 -0.089 0.000 1.110 35 R CA 2.762 58.750 56.100 -0.187 0.000 0.988 35 R CB -0.376 29.752 30.300 -0.287 0.000 0.871 35 R HN 0.189 8.224 8.270 -0.391 0.000 0.458 36 Q N -3.106 116.640 119.800 -0.090 0.000 2.515 36 Q HA -0.088 4.224 4.340 -0.046 0.000 0.212 36 Q C 1.246 177.224 176.000 -0.037 0.000 0.970 36 Q CA 0.675 56.444 55.803 -0.056 0.000 0.941 36 Q CB 0.069 28.771 28.738 -0.060 0.000 0.998 36 Q HN -0.219 7.879 8.270 -0.121 0.099 0.518 37 G N -0.055 108.726 108.800 -0.031 0.000 2.507 37 G HA2 -0.493 3.517 3.960 -0.004 0.000 0.240 37 G HA3 -0.493 3.461 3.960 -0.011 0.000 0.240 37 G C -0.323 174.569 174.900 -0.014 0.000 1.119 37 G CA 1.250 46.341 45.100 -0.014 0.000 0.664 37 G HN 0.399 8.455 8.290 -0.041 0.209 0.516 38 K N 2.341 122.729 120.400 -0.020 0.000 2.611 38 K HA -0.115 4.197 4.320 -0.012 0.000 0.193 38 K C -0.554 176.037 176.600 -0.014 0.000 1.026 38 K CA -0.199 56.078 56.287 -0.016 0.000 1.063 38 K CB 0.024 32.513 32.500 -0.018 0.000 0.839 38 K HN -0.192 7.940 8.250 -0.025 0.103 0.505 39 S N -1.860 113.831 115.700 -0.014 0.000 2.596 39 S HA -0.177 4.288 4.470 -0.008 0.000 0.260 39 S C -0.000 174.598 174.600 -0.003 0.000 1.336 39 S CA 0.861 59.056 58.200 -0.009 0.000 0.993 39 S CB 0.490 63.685 63.200 -0.009 0.000 0.923 39 S HN -0.428 7.774 8.310 -0.016 0.098 0.567 40 K N -1.301 119.099 120.400 0.000 0.000 2.585 40 K HA 0.319 4.639 4.320 0.001 0.000 0.210 40 K C -1.820 174.781 176.600 0.002 0.000 1.504 40 K CA -0.150 56.138 56.287 0.001 0.000 1.029 40 K CB 3.977 36.476 32.500 -0.001 0.000 1.332 40 K HN 0.471 8.723 8.250 0.002 0.000 0.569 41 L N -0.081 121.144 121.223 0.003 0.000 2.470 41 L HA 0.770 5.302 4.340 0.007 -0.188 0.268 41 L C -2.881 173.993 176.870 0.006 0.000 0.964 41 L CA -0.859 53.982 54.840 0.002 0.000 0.839 41 L CB 3.121 45.172 42.059 -0.013 0.000 1.276 41 L HN -0.359 7.874 8.230 0.005 0.000 0.403 42 I N 1.419 121.993 120.570 0.006 0.000 2.493 42 I HA 0.748 5.048 4.170 0.009 -0.125 0.298 42 I C -2.250 173.876 176.117 0.016 0.000 0.998 42 I CA -2.215 59.087 61.300 0.002 0.000 1.137 42 I CB 3.426 41.417 38.000 -0.015 0.000 1.310 42 I HN 1.124 9.338 8.210 0.006 0.000 0.445 43 I N 2.759 123.352 120.570 0.037 0.000 2.474 43 I HA 0.764 5.244 4.170 0.155 -0.217 0.294 43 I C -0.833 175.314 176.117 0.050 0.000 1.005 43 I CA -2.980 58.381 61.300 0.102 0.000 1.113 43 I CB 2.406 40.503 38.000 0.162 0.000 1.289 43 I HN 0.885 8.995 8.210 0.027 0.117 0.436 44 I N 5.769 126.363 120.570 0.041 0.000 2.464 44 I HA 0.218 4.416 4.170 0.047 0.000 0.277 44 I C -2.011 174.173 176.117 0.111 0.000 1.040 44 I CA -0.690 60.642 61.300 0.053 0.000 1.153 44 I CB 0.044 38.061 38.000 0.028 0.000 1.274 44 I HN 0.554 8.795 8.210 0.052 0.000 0.469 45 A N 6.232 129.062 122.820 0.017 0.000 3.257 45 A HA 0.460 4.788 4.320 -0.090 -0.062 0.308 45 A C -2.332 175.181 177.584 -0.119 0.000 1.175 45 A CA -1.515 50.439 52.037 -0.138 0.000 1.018 45 A CB 0.279 18.996 19.000 -0.471 0.000 1.088 45 A HN 0.538 8.584 8.150 -0.002 0.104 0.567 46 A N -1.304 121.498 122.820 -0.030 0.000 2.549 46 A HA 0.238 4.526 4.320 -0.053 0.000 0.297 46 A C -1.427 176.165 177.584 0.013 0.000 1.061 46 A CA -0.682 51.342 52.037 -0.023 0.000 0.690 46 A CB 3.185 22.179 19.000 -0.010 0.000 1.287 46 A HN -0.391 7.720 8.150 0.028 0.056 0.402 47 N N 2.535 121.233 118.700 -0.003 0.000 2.598 47 N HA -0.155 4.590 4.740 0.008 0.000 0.300 47 N C -0.641 174.874 175.510 0.008 0.000 1.224 47 N CA 0.894 53.945 53.050 0.001 0.000 1.125 47 N CB -1.244 37.236 38.487 -0.012 0.000 1.468 47 N HN 0.528 8.896 8.380 -0.020 0.000 0.504 48 T N 4.227 118.804 114.554 0.038 0.000 2.801 48 T HA 0.300 4.668 4.350 0.030 0.000 0.306 48 T C -1.885 172.841 174.700 0.044 0.000 1.020 48 T CA -2.243 59.892 62.100 0.059 0.000 0.948 48 T CB 0.882 69.833 68.868 0.139 0.000 0.962 48 T HN -0.258 7.975 8.240 0.055 0.039 0.465 49 P HA 0.182 4.599 4.420 -0.006 0.000 0.274 49 P C 0.591 177.900 177.300 0.015 0.000 1.256 49 P CA -0.868 62.232 63.100 0.001 0.000 0.795 49 P CB 0.850 32.541 31.700 -0.016 0.000 1.038 50 V N 1.174 121.087 119.914 -0.001 0.000 2.252 50 V HA -0.479 3.641 4.120 -0.001 0.000 0.249 50 V C 2.339 178.444 176.094 0.019 0.000 1.056 50 V CA 4.317 66.618 62.300 0.001 0.000 1.022 50 V CB -0.653 31.161 31.823 -0.015 0.000 0.641 50 V HN 0.192 8.374 8.190 -0.013 0.000 0.445 51 L N -3.047 118.180 121.223 0.008 0.000 2.083 51 L HA -0.305 4.035 4.340 -0.000 0.000 0.209 51 L C 2.459 179.353 176.870 0.039 0.000 1.083 51 L CA 2.959 57.803 54.840 0.007 0.000 0.752 51 L CB -0.873 41.179 42.059 -0.012 0.000 0.899 51 L HN -0.147 8.081 8.230 -0.003 0.000 0.433 52 R N -0.959 119.573 120.500 0.053 0.000 2.066 52 R HA -0.234 4.197 4.340 0.151 0.000 0.232 52 R C 2.225 178.659 176.300 0.223 0.000 1.131 52 R CA 2.716 58.885 56.100 0.115 0.000 0.955 52 R CB -0.410 29.894 30.300 0.006 0.000 0.851 52 R HN -0.376 7.887 8.270 0.028 0.024 0.432 53 K N -0.647 119.861 120.400 0.181 0.000 2.057 53 K HA -0.327 4.159 4.320 0.276 0.000 0.207 53 K C 2.278 178.993 176.600 0.192 0.000 1.049 53 K CA 3.538 59.967 56.287 0.237 0.000 0.931 53 K CB -0.566 32.103 32.500 0.281 0.000 0.714 53 K HN 0.262 8.588 8.250 0.125 0.000 0.440 54 S N 1.271 117.045 115.700 0.124 0.000 2.383 54 S HA -0.341 4.196 4.470 0.111 0.000 0.229 54 S C 2.182 176.809 174.600 0.045 0.000 1.030 54 S CA 4.261 62.512 58.200 0.084 0.000 1.002 54 S CB -0.447 62.774 63.200 0.036 0.000 0.829 54 S HN 0.186 8.450 8.310 0.101 0.106 0.467 55 E N 2.297 122.507 120.200 0.016 0.000 2.051 55 E HA -0.300 3.879 4.350 -0.285 0.000 0.192 55 E C 2.187 178.702 176.600 -0.142 0.000 0.991 55 E CA 3.125 59.455 56.400 -0.116 0.000 0.799 55 E CB -0.067 29.659 29.700 0.044 0.000 0.748 55 E HN -0.395 8.003 8.360 0.065 0.000 0.449 56 L N -1.582 119.694 121.223 0.089 0.000 2.042 56 L HA -0.403 4.089 4.340 0.255 0.000 0.210 56 L C 2.229 179.157 176.870 0.098 0.000 1.076 56 L CA 3.518 58.435 54.840 0.128 0.000 0.749 56 L CB -0.403 41.715 42.059 0.098 0.000 0.893 56 L HN -0.425 7.908 8.230 0.171 0.000 0.432 57 E N -0.359 119.896 120.200 0.092 0.000 2.110 57 E HA -0.416 3.974 4.350 0.068 0.000 0.193 57 E C 2.352 178.991 176.600 0.065 0.000 0.988 57 E CA 3.249 59.703 56.400 0.091 0.000 0.804 57 E CB -0.163 29.628 29.700 0.151 0.000 0.745 57 E HN 0.270 8.596 8.360 0.117 0.104 0.458 58 Y N 0.661 120.885 120.300 -0.127 0.000 2.145 58 Y HA -0.423 4.064 4.550 -0.106 0.000 0.286 58 Y C 1.879 177.681 175.900 -0.165 0.000 1.145 58 Y CA 4.110 62.093 58.100 -0.196 0.000 1.148 58 Y CB 0.217 38.474 38.460 -0.337 0.000 0.981 58 Y HN 0.087 8.239 8.280 0.099 0.188 0.507 59 Y N -2.603 117.786 120.300 0.149 0.000 2.242 59 Y HA -0.387 4.186 4.550 0.038 0.000 0.291 59 Y C 2.350 178.239 175.900 -0.018 0.000 1.137 59 Y CA 2.273 60.399 58.100 0.044 0.000 1.181 59 Y CB -1.133 37.343 38.460 0.027 0.000 0.989 59 Y HN 0.107 8.231 8.280 -0.260 0.000 0.527 60 A N -0.198 122.693 122.820 0.118 0.000 2.121 60 A HA -0.149 4.199 4.320 0.046 0.000 0.218 60 A C 0.864 178.447 177.584 -0.002 0.000 1.154 60 A CA 2.302 54.366 52.037 0.045 0.000 0.679 60 A CB -0.826 18.192 19.000 0.031 0.000 0.795 60 A HN 0.614 8.733 8.150 0.133 0.111 0.458 61 M N -0.834 118.735 119.600 -0.051 0.000 2.429 61 M HA -0.212 4.226 4.480 -0.069 0.000 0.265 61 M C 1.390 177.609 176.300 -0.135 0.000 1.120 61 M CA 3.436 58.669 55.300 -0.111 0.000 1.173 61 M CB 0.608 33.095 32.600 -0.188 0.000 1.343 61 M HN -0.491 7.612 8.290 -0.055 0.154 0.464 62 L N -0.823 120.301 121.223 -0.164 0.000 1.955 62 L HA -0.368 3.890 4.340 -0.138 0.000 0.213 62 L C 1.093 177.945 176.870 -0.030 0.000 1.072 62 L CA 2.561 57.339 54.840 -0.104 0.000 0.755 62 L CB -0.159 41.879 42.059 -0.034 0.000 0.888 62 L HN 0.507 8.618 8.230 -0.197 0.000 0.432 63 S N -1.040 114.666 115.700 0.010 0.000 2.560 63 S HA -0.148 4.323 4.470 0.002 0.000 0.284 63 S C -0.091 174.505 174.600 -0.006 0.000 1.327 63 S CA 0.820 59.024 58.200 0.007 0.000 1.055 63 S CB 0.679 63.890 63.200 0.019 0.000 0.868 63 S HN -0.099 8.236 8.310 0.041 0.000 0.506 64 K N 6.032 126.427 120.400 -0.008 0.000 2.111 64 K HA 0.076 4.388 4.320 -0.014 0.000 0.249 64 K C -0.929 175.669 176.600 -0.004 0.000 1.157 64 K CA -0.758 55.523 56.287 -0.010 0.000 1.048 64 K CB -1.600 30.894 32.500 -0.010 0.000 1.498 64 K HN 0.320 8.566 8.250 -0.007 0.000 0.344 65 T N 3.808 118.361 114.554 -0.001 0.000 2.901 65 T HA 0.425 4.923 4.350 0.003 -0.146 0.293 65 T C -1.314 173.390 174.700 0.007 0.000 1.084 65 T CA -0.952 61.150 62.100 0.004 0.000 1.008 65 T CB 3.363 72.236 68.868 0.009 0.000 1.170 65 T HN -0.059 8.147 8.240 -0.004 0.032 0.509 66 K N 3.610 124.017 120.400 0.011 0.000 2.182 66 K HA 0.310 4.643 4.320 0.022 0.000 0.262 66 K C -1.642 174.968 176.600 0.016 0.000 0.957 66 K CA -2.233 54.067 56.287 0.021 0.000 0.842 66 K CB 1.793 34.311 32.500 0.031 0.000 1.099 66 K HN 0.836 8.977 8.250 0.009 0.115 0.438 67 V N 5.979 125.896 119.914 0.004 0.000 2.439 67 V HA 0.128 4.316 4.120 -0.084 -0.119 0.282 67 V C -0.717 175.355 176.094 -0.037 0.000 1.039 67 V CA 0.081 62.337 62.300 -0.073 0.000 0.913 67 V CB 0.534 32.275 31.823 -0.136 0.000 0.983 67 V HN 0.288 8.489 8.190 0.019 0.000 0.460 68 Y N 9.492 129.664 120.300 -0.213 0.000 2.376 68 Y HA 0.278 4.788 4.550 -0.066 0.000 0.326 68 Y C -2.056 173.724 175.900 -0.200 0.000 0.970 68 Y CA -1.800 56.220 58.100 -0.134 0.000 1.248 68 Y CB 3.072 41.503 38.460 -0.049 0.000 1.117 68 Y HN 0.929 9.206 8.280 -0.005 0.000 0.476 69 Y N 8.178 128.364 120.300 -0.189 0.000 2.436 69 Y HA -0.063 4.518 4.550 0.050 0.000 0.336 69 Y C -0.360 175.468 175.900 -0.120 0.000 1.049 69 Y CA 0.367 58.411 58.100 -0.093 0.000 1.294 69 Y CB 0.162 38.568 38.460 -0.090 0.000 1.179 69 Y HN 0.585 8.703 8.280 -0.269 0.000 0.520 70 F N 3.967 123.958 119.950 0.068 0.000 2.835 70 F HA 0.250 4.806 4.527 0.048 0.000 0.342 70 F C -0.822 175.039 175.800 0.101 0.000 1.202 70 F CA -2.425 55.639 58.000 0.106 0.000 1.240 70 F CB 1.452 40.598 39.000 0.244 0.000 1.005 70 F HN 0.544 8.945 8.300 0.350 0.109 0.507 71 Q N 1.845 121.801 119.800 0.259 0.000 3.159 71 Q HA -0.063 4.317 4.340 0.066 0.000 0.280 71 Q C 0.049 176.100 176.000 0.084 0.000 1.403 71 Q CA -0.709 55.174 55.803 0.133 0.000 0.957 71 Q CB -1.442 27.396 28.738 0.166 0.000 1.729 71 Q HN -0.031 8.350 8.270 0.305 0.072 0.551 72 G N 0.343 109.173 108.800 0.050 0.000 2.708 72 G HA2 -0.174 3.837 3.960 0.085 0.000 0.210 72 G HA3 -0.174 3.940 3.960 0.023 -0.141 0.210 72 G C 0.270 175.174 174.900 0.007 0.000 1.141 72 G CA 0.141 45.267 45.100 0.043 0.000 0.788 72 G HN 0.276 8.487 8.290 -0.013 0.072 0.531 73 G N -1.630 107.165 108.800 -0.008 0.000 2.168 73 G HA2 -0.317 3.638 3.960 -0.008 0.000 0.263 73 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.263 73 G C -0.834 174.054 174.900 -0.021 0.000 0.977 73 G CA 0.076 45.170 45.100 -0.010 0.000 0.659 73 G HN 0.007 8.193 8.290 -0.007 0.100 0.533 74 N N -0.631 118.046 118.700 -0.039 0.000 3.379 74 N HA 0.054 4.778 4.740 -0.026 0.000 0.197 74 N C -1.576 173.896 175.510 -0.063 0.000 1.350 74 N CA -0.004 53.023 53.050 -0.038 0.000 1.140 74 N CB 2.236 40.709 38.487 -0.024 0.000 1.164 74 N HN -0.543 7.867 8.380 -0.056 -0.063 0.627 75 N N -3.526 115.118 118.700 -0.094 0.000 1.961 75 N HA 0.075 4.934 4.740 -0.116 -0.189 0.219 75 N C 0.585 176.005 175.510 -0.150 0.000 1.432 75 N CA 0.243 53.231 53.050 -0.104 0.000 0.747 75 N CB 0.573 39.037 38.487 -0.039 0.000 1.121 75 N HN -0.250 8.072 8.380 -0.097 0.000 0.575 76 E N 0.822 120.875 120.200 -0.245 0.000 2.209 76 E HA -0.306 4.004 4.350 -0.067 0.000 0.196 76 E C 1.104 177.581 176.600 -0.205 0.000 0.993 76 E CA 3.219 59.488 56.400 -0.218 0.000 0.819 76 E CB -0.693 28.872 29.700 -0.225 0.000 0.745 76 E HN 0.385 8.591 8.360 -0.256 0.000 0.477 77 L N -1.711 119.285 121.223 -0.379 0.000 2.446 77 L HA 0.321 4.924 4.340 0.082 -0.214 0.219 77 L C 1.410 178.265 176.870 -0.026 0.000 1.116 77 L CA 0.516 55.284 54.840 -0.119 0.000 0.844 77 L CB -0.126 41.833 42.059 -0.168 0.000 0.970 77 L HN -0.313 7.554 8.230 -0.553 0.031 0.457 78 G N -1.156 107.623 108.800 -0.036 0.000 2.469 78 G HA2 -0.403 3.617 3.960 0.100 0.000 0.220 78 G HA3 -0.403 3.594 3.960 0.062 0.000 0.220 78 G C 0.640 175.583 174.900 0.071 0.000 1.136 78 G CA 3.005 48.138 45.100 0.055 0.000 0.759 78 G HN 0.432 8.505 8.290 -0.092 0.162 0.562 79 T N 3.546 118.127 114.554 0.044 0.000 2.592 79 T HA -0.490 3.884 4.350 0.041 0.000 0.267 79 T C 1.437 176.161 174.700 0.041 0.000 1.060 79 T CA 4.491 66.618 62.100 0.046 0.000 1.167 79 T CB -0.763 68.138 68.868 0.056 0.000 0.863 79 T HN -0.463 7.780 8.240 0.024 0.011 0.431 80 A N 0.243 123.090 122.820 0.045 0.000 1.855 80 A HA -0.135 4.191 4.320 0.009 0.000 0.215 80 A C 2.643 180.220 177.584 -0.011 0.000 1.191 80 A CA 2.889 54.937 52.037 0.018 0.000 0.613 80 A CB -0.783 18.236 19.000 0.031 0.000 0.829 80 A HN -0.378 7.887 8.150 0.063 -0.077 0.442 81 V N -3.703 116.220 119.914 0.015 0.000 2.284 81 V HA -0.042 4.012 4.120 -0.111 0.000 0.236 81 V C 1.145 177.284 176.094 0.074 0.000 1.044 81 V CA 2.950 65.254 62.300 0.008 0.000 1.019 81 V CB -0.432 31.424 31.823 0.055 0.000 0.657 81 V HN -0.104 8.109 8.190 0.038 0.000 0.465 82 G N -3.903 105.015 108.800 0.196 0.000 3.342 82 G HA2 0.205 4.183 3.960 0.030 0.000 0.252 82 G HA3 0.205 4.277 3.960 0.187 0.000 0.252 82 G C 0.112 175.025 174.900 0.021 0.000 1.011 82 G CA -0.242 44.930 45.100 0.120 0.000 0.869 82 G HN -0.530 7.915 8.290 0.258 0.000 0.514 83 K N -1.061 119.387 120.400 0.080 0.000 3.686 83 K HA -0.560 3.866 4.320 0.062 -0.069 0.314 83 K C 0.610 177.238 176.600 0.048 0.000 0.792 83 K CA 3.001 59.317 56.287 0.049 0.000 1.352 83 K CB -1.859 30.648 32.500 0.011 0.000 1.444 83 K HN 0.665 8.899 8.250 0.118 0.087 0.456 84 L N -2.572 118.655 121.223 0.006 0.000 2.187 84 L HA -0.031 4.313 4.340 0.006 0.000 0.197 84 L C 0.719 177.654 176.870 0.107 0.000 1.090 84 L CA 1.334 56.165 54.840 -0.014 0.000 0.781 84 L CB 0.325 42.303 42.059 -0.136 0.000 0.956 84 L HN -0.006 8.057 8.230 -0.067 0.127 0.463 85 F N -2.721 117.234 119.950 0.008 0.000 2.444 85 F HA 0.154 4.685 4.527 0.006 0.000 0.331 85 F C 0.573 176.373 175.800 -0.000 0.000 1.167 85 F CA -2.373 55.632 58.000 0.008 0.000 1.262 85 F CB -0.149 38.861 39.000 0.017 0.000 1.196 85 F HN -0.450 7.802 8.300 -0.079 0.000 0.583 86 R N -1.113 119.484 120.500 0.161 0.000 2.206 86 R HA 0.020 4.387 4.340 0.045 0.000 0.198 86 R C -0.457 175.801 176.300 -0.070 0.000 0.986 86 R CA -0.262 55.859 56.100 0.035 0.000 1.029 86 R CB 0.060 30.375 30.300 0.024 0.000 0.966 86 R HN 0.382 8.752 8.270 0.167 0.000 0.487 87 V N 1.255 121.079 119.914 -0.150 0.000 2.324 87 V HA -0.103 3.945 4.120 -0.120 0.000 0.244 87 V C 0.487 176.420 176.094 -0.269 0.000 1.144 87 V CA 0.495 62.679 62.300 -0.192 0.000 1.158 87 V CB -1.892 29.822 31.823 -0.182 0.000 1.254 87 V HN -0.285 7.826 8.190 -0.131 0.000 0.492 88 G N 9.160 117.848 108.800 -0.185 0.000 3.353 88 G HA2 -0.038 3.812 3.960 -0.183 0.000 0.247 88 G HA3 -0.038 3.863 3.960 -0.177 -0.048 0.247 88 G C -1.683 173.154 174.900 -0.104 0.000 1.025 88 G CA -0.105 44.895 45.100 -0.167 0.000 1.863 88 G HN 0.358 8.556 8.290 -0.154 0.000 0.635 89 V N 4.006 123.860 119.914 -0.100 0.000 2.364 89 V HA 0.640 4.947 4.120 -0.002 -0.189 0.272 89 V C -1.899 174.176 176.094 -0.032 0.000 1.036 89 V CA -1.367 60.914 62.300 -0.031 0.000 0.880 89 V CB 1.006 32.845 31.823 0.027 0.000 0.991 89 V HN -0.193 7.801 8.190 -0.176 0.090 0.460 90 V N 9.629 129.546 119.914 0.006 0.000 3.078 90 V HA 0.851 5.177 4.120 0.053 -0.174 0.311 90 V C -1.010 175.106 176.094 0.038 0.000 1.138 90 V CA -1.952 60.371 62.300 0.039 0.000 1.007 90 V CB 4.592 36.447 31.823 0.053 0.000 1.045 90 V HN 1.081 9.172 8.190 0.016 0.107 0.432 91 S N 1.441 117.177 115.700 0.060 0.000 2.550 91 S HA 0.756 5.388 4.470 0.032 -0.142 0.270 91 S C -1.873 172.771 174.600 0.073 0.000 1.145 91 S CA -0.606 57.619 58.200 0.042 0.000 0.852 91 S CB 3.872 67.077 63.200 0.008 0.000 1.119 91 S HN 0.466 8.837 8.310 0.102 0.000 0.465 92 I N 0.673 121.273 120.570 0.051 0.000 2.509 92 I HA 0.442 4.812 4.170 0.103 -0.138 0.293 92 I C -0.755 175.380 176.117 0.029 0.000 1.020 92 I CA -1.815 59.521 61.300 0.061 0.000 1.088 92 I CB 1.365 39.393 38.000 0.047 0.000 1.267 92 I HN 0.956 9.075 8.210 0.029 0.109 0.430 93 L N 4.553 125.793 121.223 0.028 0.000 2.600 93 L HA 0.315 4.657 4.340 0.002 0.000 0.213 93 L C 0.128 177.003 176.870 0.008 0.000 1.045 93 L CA 1.320 56.165 54.840 0.007 0.000 0.863 93 L CB 1.932 43.986 42.059 -0.008 0.000 1.189 93 L HN 1.080 9.338 8.230 0.047 0.000 0.484 94 E N -1.016 119.195 120.200 0.017 0.000 2.460 94 E HA 0.211 4.566 4.350 0.009 0.000 0.249 94 E C -1.447 175.168 176.600 0.026 0.000 0.962 94 E CA -0.887 55.523 56.400 0.015 0.000 0.787 94 E CB 0.852 30.558 29.700 0.010 0.000 1.341 94 E HN -0.658 7.719 8.360 0.029 0.000 0.407 95 A N 5.375 128.206 122.820 0.018 0.000 3.051 95 A HA -0.010 4.325 4.320 0.026 0.000 0.257 95 A C 0.421 178.011 177.584 0.010 0.000 1.785 95 A CA -0.266 51.780 52.037 0.015 0.000 1.420 95 A CB -1.393 17.607 19.000 0.001 0.000 1.063 95 A HN 0.534 8.690 8.150 0.011 0.000 0.630 96 G N 0.836 109.645 108.800 0.015 0.000 3.352 96 G HA2 -0.183 3.781 3.960 0.006 0.000 0.236 96 G HA3 -0.183 3.785 3.960 0.013 0.000 0.236 96 G C -1.392 173.514 174.900 0.010 0.000 1.324 96 G CA 0.683 45.790 45.100 0.011 0.000 1.404 96 G HN 0.132 8.354 8.290 0.023 0.082 0.542 97 D N -0.310 120.094 120.400 0.006 0.000 2.614 97 D HA 0.028 4.670 4.640 0.003 0.000 0.129 97 D C -1.084 175.213 176.300 -0.005 0.000 1.441 97 D CA -0.150 53.851 54.000 0.002 0.000 1.519 97 D CB 1.342 42.145 40.800 0.005 0.000 1.929 97 D HN -0.128 8.128 8.370 0.004 0.116 0.204 98 S N -0.596 115.098 115.700 -0.010 0.000 2.593 98 S HA 0.111 4.573 4.470 -0.014 0.000 0.297 98 S C 1.316 175.905 174.600 -0.018 0.000 1.112 98 S CA -1.773 56.417 58.200 -0.016 0.000 1.043 98 S CB 1.572 64.758 63.200 -0.022 0.000 1.054 98 S HN -0.246 8.058 8.310 -0.010 0.000 0.516 99 D N 6.440 126.828 120.400 -0.020 0.000 2.429 99 D HA -0.216 4.415 4.640 -0.016 0.000 0.237 99 D C 0.637 176.920 176.300 -0.030 0.000 1.045 99 D CA 1.393 55.380 54.000 -0.021 0.000 0.974 99 D CB -1.378 39.410 40.800 -0.019 0.000 0.871 99 D HN 0.488 8.847 8.370 -0.019 0.000 0.525 100 I N 0.691 121.238 120.570 -0.039 0.000 2.087 100 I HA -0.502 3.627 4.170 -0.069 0.000 0.240 100 I C 1.127 177.210 176.117 -0.056 0.000 1.054 100 I CA 3.115 64.379 61.300 -0.061 0.000 1.311 100 I CB 0.276 38.231 38.000 -0.075 0.000 1.024 100 I HN -0.236 7.830 8.210 -0.034 0.124 0.402 101 L N -8.476 112.724 121.223 -0.039 0.000 2.450 101 L HA -0.194 4.126 4.340 -0.033 0.000 0.224 101 L C 1.069 177.928 176.870 -0.018 0.000 1.149 101 L CA 2.202 57.026 54.840 -0.027 0.000 0.816 101 L CB -0.998 41.051 42.059 -0.016 0.000 0.932 101 L HN 0.109 8.320 8.230 -0.032 0.000 0.449 102 T N -3.863 110.680 114.554 -0.019 0.000 3.001 102 T HA 0.167 4.512 4.350 -0.008 0.000 0.251 102 T C 1.155 175.847 174.700 -0.014 0.000 1.040 102 T CA 1.591 63.683 62.100 -0.013 0.000 0.985 102 T CB 1.009 69.871 68.868 -0.010 0.000 1.011 102 T HN 0.075 8.114 8.240 -0.024 0.187 0.509 103 T N -0.009 114.532 114.554 -0.023 0.000 3.071 103 T HA 0.050 4.392 4.350 -0.014 0.000 0.239 103 T C 1.535 176.218 174.700 -0.028 0.000 0.997 103 T CA 1.255 63.341 62.100 -0.023 0.000 1.134 103 T CB 1.038 69.890 68.868 -0.028 0.000 0.928 103 T HN -0.179 7.945 8.240 -0.031 0.099 0.453 104 L N 3.374 124.563 121.223 -0.056 0.000 2.873 104 L HA 0.040 4.342 4.340 -0.062 0.000 0.252 104 L C -1.274 175.576 176.870 -0.034 0.000 1.266 104 L CA -0.781 54.007 54.840 -0.086 0.000 1.111 104 L CB -2.066 39.876 42.059 -0.195 0.000 1.440 104 L HN -0.120 7.968 8.230 -0.063 0.104 0.427 105 A N 0.000 122.822 122.820 0.003 0.000 2.254 105 A HA 0.000 4.331 4.320 0.018 0.000 0.244 105 A CA 0.000 52.049 52.037 0.020 0.000 0.836 105 A CB 0.000 19.004 19.000 0.007 0.000 0.831 105 A HN 0.000 8.026 8.150 -0.000 0.124 0.486