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 2km7_1_A DATA FIRST_RESID 20 DATA SEQUENCE SSTLERVVYR PDINQGNYLT ANDVSKIRVG MTQQQVAYAL GTPLMSDPFG DATA SEQUENCE TNTWFYVFRQ QPGHEGVTQQ TLTLTFNSSG VLTNIDNKPA LSGNLEHHHH DATA SEQUENCE HH 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 20 S HA 0.000 4.470 4.470 0.001 0.000 0.327 20 S C 0.000 174.600 174.600 0.001 0.000 1.055 20 S CA 0.000 58.200 58.200 0.001 0.000 1.107 20 S CB 0.000 63.200 63.200 0.001 0.000 0.593 21 S N 5.171 120.871 115.700 0.001 0.000 2.545 21 S HA 0.103 4.573 4.470 0.001 0.000 0.275 21 S C -0.220 174.381 174.600 0.001 0.000 1.299 21 S CA -0.453 57.748 58.200 0.001 0.000 1.048 21 S CB 0.668 63.868 63.200 0.001 0.000 0.938 21 S HN -0.100 8.210 8.310 0.001 0.000 0.496 22 T N 4.778 119.333 114.554 0.001 0.000 2.739 22 T HA 0.054 4.405 4.350 0.002 0.000 0.298 22 T C -0.356 174.345 174.700 0.002 0.000 0.929 22 T CA 0.056 62.157 62.100 0.002 0.000 1.014 22 T CB -0.395 68.474 68.868 0.001 0.000 0.914 22 T HN 0.237 8.477 8.240 0.001 0.000 0.509 23 L N 6.863 128.088 121.223 0.003 0.000 2.356 23 L HA 0.173 4.515 4.340 0.003 0.000 0.282 23 L C -0.262 176.611 176.870 0.004 0.000 1.132 23 L CA -0.437 54.405 54.840 0.003 0.000 0.923 23 L CB -1.024 41.037 42.059 0.003 0.000 1.278 23 L HN 0.370 8.602 8.230 0.003 0.000 0.436 24 E N 4.100 124.303 120.200 0.005 0.000 2.063 24 E HA 0.183 4.537 4.350 0.007 0.000 0.265 24 E C -0.772 175.833 176.600 0.008 0.000 0.919 24 E CA -0.437 55.966 56.400 0.006 0.000 0.756 24 E CB 0.292 29.995 29.700 0.005 0.000 1.120 24 E HN 0.162 8.525 8.360 0.004 0.000 0.414 25 R N 5.445 125.951 120.500 0.010 0.000 2.513 25 R HA 0.256 4.605 4.340 0.014 0.000 0.283 25 R C -1.162 175.149 176.300 0.019 0.000 1.535 25 R CA 0.008 56.116 56.100 0.014 0.000 1.315 25 R CB 0.305 30.612 30.300 0.012 0.000 1.163 25 R HN 0.279 8.555 8.270 0.010 0.000 0.573 26 V N 3.577 123.505 119.914 0.024 0.000 2.686 26 V HA 0.065 4.201 4.120 0.028 0.000 0.295 26 V C -0.466 175.658 176.094 0.050 0.000 1.057 26 V CA -0.590 61.730 62.300 0.033 0.000 1.012 26 V CB 1.387 33.232 31.823 0.036 0.000 1.006 26 V HN 0.090 8.294 8.190 0.022 0.000 0.477 27 V N 7.333 127.278 119.914 0.052 0.000 2.370 27 V HA 0.215 4.380 4.120 0.074 0.000 0.283 27 V C -1.202 174.949 176.094 0.095 0.000 1.023 27 V CA -1.061 61.276 62.300 0.062 0.000 0.857 27 V CB -0.106 31.732 31.823 0.025 0.000 0.985 27 V HN 0.086 8.300 8.190 0.040 0.000 0.443 28 Y N 8.409 128.707 120.300 -0.002 0.000 2.323 28 Y HA 0.256 4.804 4.550 -0.003 0.000 0.331 28 Y C -0.898 175.001 175.900 -0.003 0.000 1.092 28 Y CA -1.012 57.087 58.100 -0.002 0.000 1.150 28 Y CB 1.460 39.919 38.460 -0.002 0.000 1.200 28 Y HN 0.136 8.549 8.280 0.221 0.000 0.472 29 R N 7.792 127.827 120.500 -0.775 0.000 2.210 29 R HA 0.318 4.435 4.340 -0.372 0.000 0.338 29 R C -1.714 174.027 176.300 -0.933 0.000 1.062 29 R CA -3.218 52.505 56.100 -0.628 0.000 0.902 29 R CB -0.046 30.042 30.300 -0.353 0.000 1.050 29 R HN 0.314 8.180 8.270 -0.674 0.000 0.461 30 P HA 0.133 4.452 4.420 -0.168 0.000 0.237 30 P C -1.535 175.684 177.300 -0.134 0.000 1.723 30 P CA 0.091 63.063 63.100 -0.214 0.000 0.882 30 P CB -1.065 30.624 31.700 -0.017 0.000 1.810 31 D N -0.964 119.325 120.400 -0.185 0.000 2.636 31 D HA 0.074 4.676 4.640 -0.063 0.000 0.270 31 D C -1.320 174.928 176.300 -0.086 0.000 1.430 31 D CA 0.049 53.987 54.000 -0.103 0.000 0.796 31 D CB 1.206 41.946 40.800 -0.099 0.000 1.117 31 D HN -0.092 7.973 8.370 -0.308 0.120 0.480 32 I N -0.533 119.987 120.570 -0.084 0.000 2.530 32 I HA 0.145 4.290 4.170 -0.042 0.000 0.297 32 I C -1.444 174.682 176.117 0.015 0.000 1.011 32 I CA -0.634 60.643 61.300 -0.039 0.000 1.107 32 I CB 2.312 40.285 38.000 -0.045 0.000 1.285 32 I HN -0.501 7.652 8.210 -0.095 0.000 0.436 33 N N 7.259 125.967 118.700 0.014 0.000 2.621 33 N HA 0.124 4.888 4.740 0.041 0.000 0.237 33 N C -0.536 174.993 175.510 0.032 0.000 0.997 33 N CA 0.040 53.108 53.050 0.029 0.000 0.918 33 N CB 0.330 38.831 38.487 0.024 0.000 1.122 33 N HN 0.375 8.755 8.380 -0.000 0.000 0.510 34 Q N 5.508 125.336 119.800 0.046 0.000 2.916 34 Q HA 0.234 4.593 4.340 0.031 0.000 0.314 34 Q C -0.832 175.192 176.000 0.039 0.000 1.194 34 Q CA -0.792 55.036 55.803 0.042 0.000 1.079 34 Q CB -1.352 27.418 28.738 0.054 0.000 1.322 34 Q HN 0.337 8.641 8.270 0.056 0.000 0.500 35 G N 0.943 109.769 108.800 0.043 0.000 2.318 35 G HA2 -0.197 3.795 3.960 0.054 0.000 0.367 35 G HA3 -0.197 3.789 3.960 0.044 0.000 0.367 35 G C -0.957 173.987 174.900 0.074 0.000 1.260 35 G CA -0.665 44.467 45.100 0.053 0.000 1.055 35 G HN -0.509 7.755 8.290 0.041 0.050 0.484 36 N N -0.836 117.909 118.700 0.075 0.000 3.841 36 N HA -0.336 4.429 4.740 0.042 0.000 0.224 36 N C -0.672 174.979 175.510 0.235 0.000 0.190 36 N CA 2.008 55.100 53.050 0.071 0.000 3.178 36 N CB -0.455 38.031 38.487 -0.002 0.000 1.264 36 N HN 0.053 8.471 8.380 0.063 0.000 0.308 37 Y N -1.072 119.255 120.300 0.044 0.000 2.633 37 Y HA 0.115 4.714 4.550 0.082 0.000 0.339 37 Y C -0.845 175.072 175.900 0.029 0.000 1.045 37 Y CA -1.392 56.745 58.100 0.061 0.000 1.098 37 Y CB 2.329 40.836 38.460 0.077 0.000 1.296 37 Y HN -0.323 8.053 8.280 0.218 0.035 0.494 38 L N 1.348 122.617 121.223 0.077 0.000 2.350 38 L HA 0.235 4.527 4.340 -0.080 0.000 0.275 38 L C -0.353 176.487 176.870 -0.049 0.000 1.099 38 L CA -1.263 53.526 54.840 -0.085 0.000 0.808 38 L CB 1.357 43.206 42.059 -0.351 0.000 1.149 38 L HN 0.429 8.649 8.230 -0.017 0.000 0.442 39 T N -0.329 114.160 114.554 -0.110 0.000 2.918 39 T HA -0.032 4.288 4.350 -0.050 0.000 0.302 39 T C 0.609 175.104 174.700 -0.341 0.000 1.045 39 T CA -0.474 61.546 62.100 -0.133 0.000 1.114 39 T CB 1.113 69.915 68.868 -0.111 0.000 0.965 39 T HN 0.075 8.242 8.240 -0.122 0.000 0.540 40 A N 5.460 128.025 122.820 -0.425 0.000 1.902 40 A HA -0.375 2.842 4.320 -1.839 0.000 0.217 40 A C 2.060 179.308 177.584 -0.559 0.000 1.181 40 A CA 3.810 55.322 52.037 -0.876 0.000 0.623 40 A CB -0.346 18.331 19.000 -0.539 0.000 0.818 40 A HN 0.797 8.813 8.150 -0.223 0.000 0.443 41 N N -3.692 114.824 118.700 -0.307 0.000 2.309 41 N HA -0.241 4.382 4.740 -0.196 0.000 0.182 41 N C 0.659 176.047 175.510 -0.203 0.000 1.018 41 N CA 2.005 54.930 53.050 -0.208 0.000 0.876 41 N CB -0.449 37.958 38.487 -0.133 0.000 0.972 41 N HN 0.087 8.318 8.380 -0.247 0.000 0.434 42 D N -2.444 117.817 120.400 -0.232 0.000 2.123 42 D HA -0.126 4.423 4.640 -0.151 0.000 0.200 42 D C 2.326 178.490 176.300 -0.226 0.000 0.976 42 D CA 2.934 56.813 54.000 -0.202 0.000 0.831 42 D CB 0.269 40.949 40.800 -0.200 0.000 0.974 42 D HN -0.803 7.257 8.370 -0.262 0.153 0.469 43 V N -0.840 118.883 119.914 -0.317 0.000 2.759 43 V HA -0.410 3.578 4.120 -0.219 0.000 0.256 43 V C 1.409 177.402 176.094 -0.168 0.000 1.080 43 V CA 3.923 66.066 62.300 -0.261 0.000 1.101 43 V CB -0.053 31.583 31.823 -0.313 0.000 0.698 43 V HN -0.331 7.610 8.190 -0.414 0.000 0.477 44 S N -1.050 114.534 115.700 -0.193 0.000 2.561 44 S HA -0.081 4.338 4.470 -0.086 0.000 0.225 44 S C 0.450 175.003 174.600 -0.079 0.000 0.977 44 S CA 2.152 60.281 58.200 -0.119 0.000 0.926 44 S CB -0.687 62.435 63.200 -0.129 0.000 0.769 44 S HN -0.422 7.583 8.310 -0.255 0.152 0.533 45 K N 0.090 120.439 120.400 -0.086 0.000 2.097 45 K HA -0.219 4.069 4.320 -0.054 0.000 0.205 45 K C 0.553 177.133 176.600 -0.033 0.000 1.050 45 K CA 1.993 58.245 56.287 -0.059 0.000 0.938 45 K CB 0.399 32.861 32.500 -0.064 0.000 0.718 45 K HN -0.546 7.441 8.250 -0.115 0.194 0.442 46 I N -6.508 114.047 120.570 -0.025 0.000 3.432 46 I HA -0.061 4.112 4.170 0.005 0.000 0.291 46 I C -1.098 175.028 176.117 0.016 0.000 1.127 46 I CA -1.334 59.968 61.300 0.004 0.000 0.962 46 I CB 1.670 39.684 38.000 0.024 0.000 1.550 46 I HN -0.887 7.277 8.210 -0.040 0.022 0.736 47 R N -2.197 118.324 120.500 0.035 0.000 2.762 47 R HA 0.090 4.451 4.340 0.036 0.000 0.271 47 R C -1.310 175.024 176.300 0.056 0.000 1.038 47 R CA -1.164 54.958 56.100 0.038 0.000 0.906 47 R CB 1.799 32.114 30.300 0.024 0.000 1.259 47 R HN -0.251 8.045 8.270 0.044 0.000 0.457 48 V N 0.526 120.472 119.914 0.052 0.000 2.715 48 V HA -0.405 3.762 4.120 0.078 0.000 0.299 48 V C 1.017 177.143 176.094 0.054 0.000 1.054 48 V CA 1.078 63.414 62.300 0.060 0.000 1.077 48 V CB -0.148 31.704 31.823 0.049 0.000 0.972 48 V HN 0.132 8.347 8.190 0.042 0.000 0.484 49 G N 6.553 115.391 108.800 0.064 0.000 2.234 49 G HA2 -0.436 3.560 3.960 0.059 0.000 0.260 49 G HA3 -0.436 3.550 3.960 0.043 0.000 0.260 49 G C -0.582 174.350 174.900 0.054 0.000 0.987 49 G CA -0.060 45.073 45.100 0.055 0.000 0.625 49 G HN 0.680 8.889 8.290 0.078 0.128 0.532 50 M N 2.924 122.559 119.600 0.059 0.000 2.238 50 M HA 0.010 4.515 4.480 0.041 0.000 0.350 50 M C -0.374 175.962 176.300 0.061 0.000 1.321 50 M CA 0.671 56.004 55.300 0.054 0.000 1.097 50 M CB 0.828 33.461 32.600 0.055 0.000 1.713 50 M HN -0.744 7.475 8.290 0.063 0.109 0.455 51 T N 3.676 118.258 114.554 0.047 0.000 2.868 51 T HA 0.484 5.088 4.350 0.026 -0.238 0.292 51 T C 2.004 176.720 174.700 0.027 0.000 1.028 51 T CA -1.627 60.492 62.100 0.032 0.000 1.059 51 T CB 0.912 69.800 68.868 0.034 0.000 0.991 51 T HN 0.432 8.698 8.240 0.042 0.000 0.531 52 Q N 3.257 123.021 119.800 -0.061 0.000 2.133 52 Q HA -0.492 3.898 4.340 0.082 0.000 0.208 52 Q C 2.319 178.400 176.000 0.136 0.000 0.991 52 Q CA 4.393 60.180 55.803 -0.026 0.000 0.867 52 Q CB -1.115 27.464 28.738 -0.265 0.000 0.911 52 Q HN 0.277 8.479 8.270 -0.113 0.000 0.417 53 Q N -2.280 117.581 119.800 0.102 0.000 2.061 53 Q HA -0.398 4.033 4.340 0.152 0.000 0.204 53 Q C 2.592 178.731 176.000 0.231 0.000 0.984 53 Q CA 3.408 59.308 55.803 0.162 0.000 0.846 53 Q CB -1.257 27.574 28.738 0.156 0.000 0.902 53 Q HN 0.450 8.746 8.270 0.062 0.011 0.421 54 Q N -0.526 119.367 119.800 0.154 0.000 2.137 54 Q HA -0.176 4.273 4.340 0.181 0.000 0.198 54 Q C 2.625 178.691 176.000 0.111 0.000 0.960 54 Q CA 2.926 58.808 55.803 0.131 0.000 0.847 54 Q CB -0.164 28.605 28.738 0.052 0.000 0.915 54 Q HN -0.524 7.810 8.270 0.107 0.000 0.448 55 V N 1.282 121.245 119.914 0.082 0.000 2.295 55 V HA -0.481 3.657 4.120 0.029 0.000 0.246 55 V C 1.855 177.906 176.094 -0.072 0.000 1.049 55 V CA 4.537 66.856 62.300 0.032 0.000 1.024 55 V CB -0.236 31.651 31.823 0.107 0.000 0.648 55 V HN 0.494 8.741 8.190 0.095 0.000 0.447 56 A N -0.762 122.001 122.820 -0.096 0.000 1.930 56 A HA -0.126 3.975 4.320 -0.366 0.000 0.217 56 A C 2.348 179.870 177.584 -0.103 0.000 1.175 56 A CA 2.479 54.398 52.037 -0.198 0.000 0.627 56 A CB -0.622 18.300 19.000 -0.131 0.000 0.815 56 A HN 0.420 8.468 8.150 0.015 0.112 0.443 57 Y N -1.205 119.060 120.300 -0.058 0.000 2.181 57 Y HA -0.430 4.100 4.550 -0.034 0.000 0.288 57 Y C 1.984 177.852 175.900 -0.053 0.000 1.146 57 Y CA 3.897 61.972 58.100 -0.041 0.000 1.164 57 Y CB -0.082 38.364 38.460 -0.024 0.000 0.982 57 Y HN -0.286 7.902 8.280 0.170 0.194 0.515 58 A N -2.451 120.436 122.820 0.112 0.000 1.874 58 A HA -0.267 4.082 4.320 0.049 0.000 0.214 58 A C 1.255 178.816 177.584 -0.038 0.000 1.189 58 A CA 2.607 54.663 52.037 0.031 0.000 0.615 58 A CB 0.324 19.328 19.000 0.006 0.000 0.830 58 A HN -0.009 8.207 8.150 0.110 0.000 0.443 59 L N -4.695 116.481 121.223 -0.078 0.000 2.418 59 L HA 0.060 4.295 4.340 -0.175 0.000 0.218 59 L C 1.231 178.029 176.870 -0.120 0.000 1.125 59 L CA 0.580 55.335 54.840 -0.142 0.000 0.835 59 L CB 0.763 42.735 42.059 -0.144 0.000 0.953 59 L HN 0.177 8.366 8.230 -0.069 0.000 0.454 60 G N -1.626 107.117 108.800 -0.094 0.000 2.136 60 G HA2 -0.375 3.544 3.960 -0.094 0.000 0.242 60 G HA3 -0.375 3.550 3.960 -0.059 0.000 0.242 60 G C -0.637 174.216 174.900 -0.078 0.000 0.989 60 G CA 0.194 45.245 45.100 -0.080 0.000 0.682 60 G HN -0.182 7.926 8.290 -0.091 0.127 0.522 61 T N 2.159 116.622 114.554 -0.152 0.000 2.930 61 T HA 0.077 4.334 4.350 -0.155 0.000 0.306 61 T C -1.885 172.706 174.700 -0.182 0.000 1.045 61 T CA -1.243 60.696 62.100 -0.270 0.000 1.134 61 T CB 0.443 68.828 68.868 -0.806 0.000 0.961 61 T HN -0.658 7.431 8.240 -0.185 0.040 0.545 62 P HA 0.045 4.459 4.420 -0.011 0.000 0.274 62 P C -1.090 176.293 177.300 0.138 0.000 1.237 62 P CA -0.852 62.258 63.100 0.018 0.000 0.793 62 P CB 0.463 32.192 31.700 0.048 0.000 0.977 63 L N -2.309 118.988 121.223 0.123 0.000 2.490 63 L HA -0.059 4.413 4.340 0.220 0.000 0.274 63 L C -0.855 176.156 176.870 0.235 0.000 1.201 63 L CA 0.963 55.908 54.840 0.175 0.000 0.869 63 L CB 0.293 42.408 42.059 0.094 0.000 1.123 63 L HN -0.254 8.015 8.230 0.065 0.000 0.484 64 M N 5.505 125.266 119.600 0.268 0.000 2.267 64 M HA 0.298 4.879 4.480 0.167 0.000 0.289 64 M C -1.159 175.196 176.300 0.093 0.000 1.043 64 M CA 0.141 55.553 55.300 0.186 0.000 0.928 64 M CB 2.083 34.808 32.600 0.208 0.000 1.613 64 M HN 0.134 8.588 8.290 0.272 0.000 0.450 65 S N 3.829 119.581 115.700 0.086 0.000 2.440 65 S HA 0.286 4.811 4.470 0.092 0.000 0.142 65 S C -1.417 173.224 174.600 0.068 0.000 1.578 65 S CA -0.425 57.821 58.200 0.077 0.000 1.260 65 S CB 0.850 64.092 63.200 0.070 0.000 1.407 65 S HN 0.088 8.451 8.310 0.089 0.000 0.392 66 D N 3.001 123.433 120.400 0.052 0.000 2.371 66 D HA 0.140 4.847 4.640 0.113 0.000 0.256 66 D C 0.169 176.528 176.300 0.097 0.000 1.193 66 D CA -1.807 52.242 54.000 0.081 0.000 0.881 66 D CB 1.658 42.482 40.800 0.040 0.000 1.143 66 D HN 0.067 8.454 8.370 0.028 0.000 0.473 67 P HA 0.044 4.471 4.420 0.012 0.000 0.245 67 P C -0.850 176.447 177.300 -0.006 0.000 1.212 67 P CA 0.961 64.093 63.100 0.052 0.000 0.774 67 P CB 0.217 31.928 31.700 0.019 0.000 0.999 68 F N -2.441 117.487 119.950 -0.036 0.000 2.569 68 F HA 0.056 4.566 4.527 -0.029 0.000 0.295 68 F C 0.950 176.719 175.800 -0.051 0.000 1.115 68 F CA 0.872 58.850 58.000 -0.036 0.000 1.450 68 F CB 0.539 39.521 39.000 -0.031 0.000 1.107 68 F HN -0.825 7.944 8.300 0.391 -0.234 0.563 69 G N -1.765 107.087 108.800 0.087 0.000 2.184 69 G HA2 -0.304 3.627 3.960 -0.048 0.000 0.206 69 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.206 69 G C -0.530 174.339 174.900 -0.053 0.000 0.995 69 G CA -0.183 44.911 45.100 -0.009 0.000 0.651 69 G HN -0.423 8.060 8.290 0.101 -0.132 0.511 70 T N 3.495 118.036 114.554 -0.022 0.000 3.176 70 T HA 0.043 4.344 4.350 -0.081 0.000 0.301 70 T C -0.334 174.245 174.700 -0.202 0.000 1.115 70 T CA -0.080 61.976 62.100 -0.074 0.000 1.027 70 T CB -0.866 67.992 68.868 -0.017 0.000 1.063 70 T HN 0.217 8.834 8.240 0.056 -0.343 0.669 71 N N 7.491 125.956 118.700 -0.391 0.000 2.714 71 N HA 0.198 4.459 4.740 -0.798 0.000 0.298 71 N C -1.764 173.214 175.510 -0.886 0.000 1.298 71 N CA -0.392 52.123 53.050 -0.891 0.000 1.007 71 N CB -0.006 37.738 38.487 -1.238 0.000 1.318 71 N HN -0.154 8.029 8.380 -0.328 0.000 0.516 72 T N -0.510 113.814 114.554 -0.384 0.000 2.779 72 T HA 0.785 5.279 4.350 -0.239 -0.287 0.280 72 T C -0.809 173.899 174.700 0.014 0.000 0.987 72 T CA -1.542 60.436 62.100 -0.202 0.000 0.966 72 T CB 1.541 70.321 68.868 -0.147 0.000 0.933 72 T HN -0.764 7.243 8.240 -0.248 0.084 0.442 73 W N 5.419 126.728 121.300 0.015 0.000 2.433 73 W HA 0.261 5.001 4.660 0.135 0.000 0.315 73 W C -2.181 174.239 176.519 -0.165 0.000 1.087 73 W CA -1.262 56.105 57.345 0.038 0.000 1.205 73 W CB 1.743 31.257 29.460 0.091 0.000 1.288 73 W HN 0.687 8.861 8.180 0.180 0.115 0.504 74 F N 3.649 123.654 119.950 0.092 0.000 2.427 74 F HA 0.546 5.251 4.527 0.056 -0.145 0.346 74 F C -0.134 175.554 175.800 -0.187 0.000 1.120 74 F CA -1.314 56.678 58.000 -0.014 0.000 1.033 74 F CB 2.011 41.005 39.000 -0.011 0.000 1.126 74 F HN 0.271 8.853 8.300 0.470 0.000 0.462 75 Y N 3.184 123.573 120.300 0.148 0.000 2.553 75 Y HA 0.234 4.808 4.550 0.041 0.000 0.347 75 Y C -2.365 173.504 175.900 -0.051 0.000 1.019 75 Y CA -1.029 57.104 58.100 0.054 0.000 1.032 75 Y CB 4.776 43.278 38.460 0.070 0.000 1.284 75 Y HN 0.621 9.010 8.280 0.181 0.000 0.466 76 V N -4.249 115.690 119.914 0.042 0.000 2.711 76 V HA 0.367 4.252 4.120 -0.392 0.000 0.304 76 V C -2.064 173.737 176.094 -0.490 0.000 1.097 76 V CA -0.930 61.181 62.300 -0.315 0.000 0.906 76 V CB 2.628 34.262 31.823 -0.315 0.000 1.015 76 V HN -0.000 8.263 8.190 0.123 0.000 0.427 77 F N 0.965 120.756 119.950 -0.266 0.000 2.654 77 F HA 0.519 4.868 4.527 -0.297 0.000 0.334 77 F C -1.211 174.588 175.800 -0.002 0.000 1.078 77 F CA -2.957 54.935 58.000 -0.180 0.000 0.986 77 F CB 2.949 41.887 39.000 -0.103 0.000 1.362 77 F HN -0.269 7.375 8.300 -1.092 0.000 0.498 78 R N -0.076 120.627 120.500 0.338 0.000 2.297 78 R HA 0.156 4.602 4.340 0.176 0.000 0.308 78 R C -0.758 175.684 176.300 0.238 0.000 1.029 78 R CA -0.397 55.849 56.100 0.243 0.000 0.929 78 R CB 0.228 30.667 30.300 0.233 0.000 1.046 78 R HN 0.455 8.965 8.270 0.400 0.000 0.461 79 Q N 1.222 121.114 119.800 0.153 0.000 2.142 79 Q HA 0.011 4.440 4.340 0.148 0.000 0.216 79 Q C -0.610 175.443 176.000 0.089 0.000 0.708 79 Q CA 0.330 56.218 55.803 0.141 0.000 0.879 79 Q CB 1.167 30.010 28.738 0.174 0.000 1.261 79 Q HN 0.401 8.735 8.270 0.107 0.000 0.452 80 Q N 0.554 120.396 119.800 0.070 0.000 2.798 80 Q HA 0.404 4.786 4.340 0.070 0.000 0.250 80 Q C -1.634 174.410 176.000 0.073 0.000 1.006 80 Q CA -2.290 53.551 55.803 0.064 0.000 0.759 80 Q CB -0.023 28.742 28.738 0.045 0.000 1.201 80 Q HN -0.139 8.168 8.270 0.061 0.000 0.486 81 P HA -0.057 4.408 4.420 0.075 0.000 0.216 81 P C -0.355 176.983 177.300 0.062 0.000 1.153 81 P CA 0.220 63.364 63.100 0.073 0.000 0.844 81 P CB 0.689 32.430 31.700 0.068 0.000 0.787 82 G N -2.540 106.309 108.800 0.082 0.000 2.716 82 G HA2 0.108 4.104 3.960 0.060 0.000 0.299 82 G HA3 0.108 4.090 3.960 0.037 0.000 0.299 82 G C -1.652 173.328 174.900 0.133 0.000 1.450 82 G CA -0.103 45.040 45.100 0.072 0.000 0.968 82 G HN -0.290 8.063 8.290 0.105 0.000 0.566 83 H N -0.925 118.156 119.070 0.017 0.000 1.829 83 H HA 0.101 4.677 4.556 0.032 0.000 0.119 83 H C -0.433 174.925 175.328 0.049 0.000 0.952 83 H CA 0.963 57.032 56.048 0.035 0.000 0.460 83 H CB 1.190 30.980 29.762 0.046 0.000 0.358 83 H HN 0.012 8.354 8.280 0.103 0.000 0.238 84 E N 0.042 120.344 120.200 0.170 0.000 2.641 84 E HA 0.163 4.603 4.350 0.149 0.000 0.224 84 E C 0.236 176.726 176.600 -0.184 0.000 0.951 84 E CA -0.126 56.324 56.400 0.083 0.000 1.102 84 E CB 1.144 30.974 29.700 0.217 0.000 1.091 84 E HN 0.190 8.642 8.360 0.154 0.000 0.507 85 G N 0.120 108.864 108.800 -0.095 0.000 2.458 85 G HA2 -0.350 3.571 3.960 -0.065 0.000 0.237 85 G HA3 -0.350 3.504 3.960 -0.178 0.000 0.237 85 G C -0.600 174.220 174.900 -0.134 0.000 1.113 85 G CA 1.033 46.057 45.100 -0.127 0.000 0.655 85 G HN 0.278 8.564 8.290 -0.007 0.000 0.513 86 V N 4.584 124.373 119.914 -0.209 0.000 2.250 86 V HA 0.069 4.150 4.120 -0.064 0.000 0.268 86 V C -2.159 173.921 176.094 -0.024 0.000 1.043 86 V CA -0.601 61.633 62.300 -0.109 0.000 0.814 86 V CB 0.170 31.923 31.823 -0.117 0.000 1.072 86 V HN -0.495 7.367 8.190 -0.339 0.124 0.451 87 T N 5.360 119.916 114.554 0.004 0.000 3.509 87 T HA 0.236 4.611 4.350 0.042 0.000 0.330 87 T C -2.219 172.494 174.700 0.022 0.000 0.851 87 T CA 0.030 62.150 62.100 0.032 0.000 1.057 87 T CB 1.737 70.639 68.868 0.056 0.000 1.023 87 T HN -0.095 8.143 8.240 -0.003 0.000 0.470 88 Q N 2.817 122.623 119.800 0.010 0.000 2.527 88 Q HA 0.297 4.626 4.340 -0.019 0.000 0.280 88 Q C -2.439 173.540 176.000 -0.035 0.000 0.977 88 Q CA -1.107 54.686 55.803 -0.016 0.000 0.837 88 Q CB 4.535 33.266 28.738 -0.012 0.000 1.454 88 Q HN -0.223 8.056 8.270 0.016 0.000 0.387 89 Q N 1.068 120.814 119.800 -0.090 0.000 2.316 89 Q HA 0.296 4.605 4.340 -0.050 0.000 0.264 89 Q C -0.555 175.356 176.000 -0.149 0.000 0.987 89 Q CA -1.269 54.474 55.803 -0.100 0.000 0.852 89 Q CB 1.681 30.358 28.738 -0.101 0.000 1.287 89 Q HN -0.067 8.125 8.270 -0.130 0.000 0.448 90 T N 1.533 116.040 114.554 -0.078 0.000 2.723 90 T HA 0.020 4.327 4.350 -0.071 0.000 0.297 90 T C -0.226 174.433 174.700 -0.069 0.000 0.925 90 T CA -0.758 61.310 62.100 -0.054 0.000 1.030 90 T CB 0.298 69.180 68.868 0.023 0.000 0.905 90 T HN 0.306 8.520 8.240 -0.043 0.000 0.502 91 L N 10.351 131.522 121.223 -0.087 0.000 2.342 91 L HA 0.435 4.980 4.340 0.003 -0.203 0.285 91 L C -1.495 175.361 176.870 -0.024 0.000 1.095 91 L CA -0.946 53.890 54.840 -0.008 0.000 0.843 91 L CB -0.309 41.807 42.059 0.095 0.000 1.201 91 L HN -0.098 8.058 8.230 -0.123 0.000 0.445 92 T N 9.119 123.619 114.554 -0.090 0.000 2.786 92 T HA 0.691 4.991 4.350 -0.394 -0.187 0.283 92 T C -1.039 173.606 174.700 -0.090 0.000 0.992 92 T CA -1.470 60.477 62.100 -0.256 0.000 0.954 92 T CB 1.427 70.057 68.868 -0.396 0.000 0.934 92 T HN 0.506 8.717 8.240 -0.049 0.000 0.440 93 L N 7.057 128.277 121.223 -0.005 0.000 2.307 93 L HA 0.355 4.769 4.340 0.124 0.000 0.282 93 L C -0.303 176.624 176.870 0.094 0.000 1.051 93 L CA -0.170 54.761 54.840 0.151 0.000 0.804 93 L CB 1.862 44.151 42.059 0.384 0.000 1.197 93 L HN 1.082 9.176 8.230 -0.036 0.114 0.431 94 T N 3.654 118.259 114.554 0.085 0.000 2.930 94 T HA 0.628 5.056 4.350 -0.182 -0.187 0.313 94 T C -1.015 173.708 174.700 0.038 0.000 1.019 94 T CA -0.795 61.279 62.100 -0.043 0.000 1.004 94 T CB 0.777 69.600 68.868 -0.075 0.000 0.987 94 T HN 0.489 8.801 8.240 0.120 0.000 0.456 95 F N 4.034 123.941 119.950 -0.072 0.000 2.482 95 F HA 0.831 5.576 4.527 -0.021 -0.230 0.331 95 F C -1.664 174.093 175.800 -0.071 0.000 1.115 95 F CA -3.158 54.807 58.000 -0.059 0.000 0.955 95 F CB 1.939 40.895 39.000 -0.073 0.000 1.136 95 F HN -0.189 7.713 8.300 -0.664 0.000 0.452 96 N N 3.003 121.737 118.700 0.056 0.000 2.399 96 N HA -0.034 4.646 4.740 -0.099 0.000 0.250 96 N C 1.417 176.960 175.510 0.055 0.000 1.272 96 N CA -0.856 52.189 53.050 -0.008 0.000 0.928 96 N CB 0.937 39.430 38.487 0.011 0.000 1.158 96 N HN 0.267 8.716 8.380 0.115 0.000 0.463 97 S N 2.871 118.575 115.700 0.006 0.000 2.440 97 S HA -0.212 4.277 4.470 0.032 0.000 0.240 97 S C 0.195 174.837 174.600 0.071 0.000 1.014 97 S CA 2.825 61.044 58.200 0.031 0.000 0.980 97 S CB -0.482 62.717 63.200 -0.001 0.000 0.775 97 S HN 0.496 8.791 8.310 -0.025 0.000 0.499 98 S N -0.034 115.707 115.700 0.069 0.000 2.515 98 S HA -0.039 4.461 4.470 0.051 0.000 0.231 98 S C 0.957 175.607 174.600 0.083 0.000 0.987 98 S CA 0.612 58.850 58.200 0.063 0.000 0.936 98 S CB 0.296 63.524 63.200 0.048 0.000 0.766 98 S HN -0.540 8.066 8.310 0.057 -0.262 0.528 99 G N 0.538 109.424 108.800 0.144 0.000 2.144 99 G HA2 -0.405 3.668 3.960 0.188 0.000 0.218 99 G HA3 -0.405 3.585 3.960 0.050 0.000 0.218 99 G C -1.930 173.031 174.900 0.101 0.000 0.988 99 G CA 0.019 45.191 45.100 0.120 0.000 0.659 99 G HN 0.412 8.620 8.290 0.184 0.192 0.522 100 V N 1.830 121.831 119.914 0.145 0.000 2.364 100 V HA 0.042 4.217 4.120 0.091 0.000 0.272 100 V C -0.877 175.322 176.094 0.176 0.000 1.036 100 V CA -0.752 61.619 62.300 0.120 0.000 0.880 100 V CB 1.031 32.903 31.823 0.081 0.000 0.991 100 V HN -0.764 7.482 8.190 0.155 0.037 0.460 101 L N 9.469 130.796 121.223 0.174 0.000 2.698 101 L HA -0.123 4.508 4.340 0.291 -0.116 0.272 101 L C 0.880 177.825 176.870 0.125 0.000 1.154 101 L CA 1.224 56.181 54.840 0.197 0.000 0.964 101 L CB -1.885 40.276 42.059 0.170 0.000 1.272 101 L HN 0.180 8.491 8.230 0.134 0.000 0.483 102 T N 6.578 121.196 114.554 0.106 0.000 3.031 102 T HA -0.067 4.317 4.350 0.056 0.000 0.254 102 T C 0.284 175.011 174.700 0.045 0.000 1.060 102 T CA 1.689 63.824 62.100 0.059 0.000 1.135 102 T CB 0.748 69.636 68.868 0.033 0.000 0.896 102 T HN 0.831 9.042 8.240 0.124 0.103 0.472 103 N N 0.442 119.170 118.700 0.048 0.000 2.371 103 N HA 0.178 4.939 4.740 0.035 0.000 0.280 103 N C -2.335 173.202 175.510 0.045 0.000 1.084 103 N CA 0.344 53.415 53.050 0.034 0.000 0.892 103 N CB 3.245 41.737 38.487 0.010 0.000 1.653 103 N HN -0.281 8.137 8.380 0.062 0.000 0.480 104 I N 3.077 123.675 120.570 0.046 0.000 2.404 104 I HA 0.151 4.467 4.170 0.061 -0.109 0.293 104 I C -1.122 175.013 176.117 0.030 0.000 0.992 104 I CA -0.554 60.778 61.300 0.053 0.000 1.149 104 I CB 3.200 41.243 38.000 0.072 0.000 1.315 104 I HN 0.417 8.652 8.210 0.041 0.000 0.446 105 D N 9.557 129.964 120.400 0.013 0.000 2.456 105 D HA 0.135 4.776 4.640 0.002 0.000 0.219 105 D C -2.119 174.189 176.300 0.015 0.000 1.126 105 D CA -0.044 53.955 54.000 -0.003 0.000 0.890 105 D CB 1.088 41.861 40.800 -0.044 0.000 1.025 105 D HN 0.866 9.133 8.370 0.008 0.107 0.511 106 N N 3.602 122.320 118.700 0.031 0.000 2.581 106 N HA 0.202 4.961 4.740 0.031 0.000 0.279 106 N C -1.774 173.758 175.510 0.038 0.000 1.124 106 N CA -0.035 53.043 53.050 0.047 0.000 0.833 106 N CB 1.485 40.029 38.487 0.095 0.000 1.338 106 N HN -0.073 8.324 8.380 0.028 0.000 0.533 107 K N 4.090 124.502 120.400 0.021 0.000 2.513 107 K HA 0.416 4.754 4.320 0.030 0.000 0.251 107 K C -3.029 173.579 176.600 0.014 0.000 0.939 107 K CA -3.545 52.755 56.287 0.021 0.000 0.793 107 K CB 2.698 35.208 32.500 0.017 0.000 1.241 107 K HN -0.198 8.055 8.250 0.006 0.000 0.431 108 P HA -0.055 4.372 4.420 0.011 0.000 0.272 108 P C -1.047 176.263 177.300 0.016 0.000 1.230 108 P CA -0.339 62.772 63.100 0.018 0.000 0.788 108 P CB 0.957 32.672 31.700 0.026 0.000 0.949 109 A N -0.136 122.693 122.820 0.015 0.000 2.728 109 A HA -0.004 4.457 4.320 0.028 -0.124 0.258 109 A C -1.277 176.331 177.584 0.040 0.000 1.454 109 A CA -0.468 51.586 52.037 0.027 0.000 1.146 109 A CB -1.025 17.991 19.000 0.026 0.000 0.985 109 A HN 0.043 8.499 8.150 0.011 -0.300 0.603 110 L N -1.506 119.738 121.223 0.034 0.000 2.839 110 L HA 0.175 4.543 4.340 0.047 0.000 0.259 110 L C -1.270 175.624 176.870 0.040 0.000 1.369 110 L CA -0.731 54.130 54.840 0.035 0.000 0.845 110 L CB -1.107 40.961 42.059 0.015 0.000 1.181 110 L HN -0.595 7.532 8.230 0.029 0.120 0.529 111 S N -0.021 115.711 115.700 0.054 0.000 3.530 111 S HA -0.313 4.535 4.470 0.059 -0.342 0.618 111 S C -1.063 173.558 174.600 0.035 0.000 0.591 111 S CA 0.665 58.896 58.200 0.051 0.000 1.420 111 S CB -0.540 62.692 63.200 0.053 0.000 0.954 111 S HN 0.196 8.544 8.310 0.064 0.000 0.956 112 G N 4.952 113.771 108.800 0.032 0.000 2.123 112 G HA2 -0.115 3.858 3.960 0.021 0.000 0.100 112 G HA3 -0.115 3.859 3.960 0.023 0.000 0.100 112 G C -1.065 173.847 174.900 0.021 0.000 1.023 112 G CA 1.144 46.258 45.100 0.024 0.000 1.101 112 G HN 0.533 9.263 8.290 0.035 -0.419 0.331 113 N N 2.247 120.959 118.700 0.020 0.000 2.300 113 N HA -0.018 4.731 4.740 0.015 0.000 0.179 113 N C -0.000 175.523 175.510 0.022 0.000 1.016 113 N CA 1.732 54.792 53.050 0.017 0.000 0.876 113 N CB 1.265 39.758 38.487 0.010 0.000 0.979 113 N HN -0.038 8.354 8.380 0.020 0.000 0.432 114 L N -4.121 117.118 121.223 0.028 0.000 2.622 114 L HA 0.269 4.631 4.340 0.037 0.000 0.258 114 L C -2.566 174.334 176.870 0.050 0.000 0.996 114 L CA -0.470 54.392 54.840 0.037 0.000 0.858 114 L CB 3.136 45.216 42.059 0.034 0.000 1.449 114 L HN -0.836 7.396 8.230 0.027 0.014 0.411 115 E N -0.378 119.860 120.200 0.064 0.000 2.428 115 E HA 0.391 4.887 4.350 0.094 -0.090 0.259 115 E C -1.583 175.094 176.600 0.128 0.000 0.930 115 E CA -1.824 54.633 56.400 0.095 0.000 0.823 115 E CB 2.107 31.867 29.700 0.101 0.000 1.403 115 E HN -0.040 8.354 8.360 0.058 0.000 0.415 116 H N 1.474 120.584 119.070 0.067 0.000 3.034 116 H HA -0.270 4.368 4.556 0.137 0.000 0.324 116 H C 0.228 175.636 175.328 0.134 0.000 1.015 116 H CA 0.666 56.777 56.048 0.104 0.000 1.429 116 H CB 0.570 30.369 29.762 0.063 0.000 1.429 116 H HN 0.247 8.702 8.280 0.291 0.000 0.585 117 H N 7.634 126.592 119.070 -0.187 0.000 2.929 117 H HA -0.128 4.367 4.556 -0.101 0.000 0.317 117 H C -0.373 174.816 175.328 -0.232 0.000 1.031 117 H CA 0.371 56.331 56.048 -0.146 0.000 1.466 117 H CB 0.088 29.841 29.762 -0.015 0.000 1.482 117 H HN -0.181 8.550 8.280 0.390 -0.218 0.561 118 H N 1.372 120.188 119.070 -0.422 0.000 4.103 118 H HA -0.326 4.117 4.556 -0.188 0.000 0.284 118 H C -0.583 174.410 175.328 -0.560 0.000 0.687 118 H CA -0.345 55.480 56.048 -0.372 0.000 0.806 118 H CB 0.727 30.325 29.762 -0.273 0.000 1.259 118 H HN 0.372 8.642 8.280 -0.017 0.000 0.315 119 H N 7.814 126.661 119.070 -0.372 0.000 3.195 119 H HA -0.023 4.394 4.556 -0.233 0.000 0.241 119 H C -0.561 174.682 175.328 -0.142 0.000 1.823 119 H CA -0.150 55.749 56.048 -0.248 0.000 1.466 119 H CB -1.434 28.242 29.762 -0.144 0.000 1.819 119 H HN 0.322 8.494 8.280 -0.181 0.000 0.575 120 H N 3.848 122.872 119.070 -0.077 0.000 2.604 120 H HA 0.059 4.607 4.556 -0.013 0.000 0.306 120 H C -0.101 175.228 175.328 0.002 0.000 1.075 120 H CA -0.796 55.243 56.048 -0.015 0.000 1.357 120 H CB 0.175 29.962 29.762 0.041 0.000 1.426 120 H HN -0.259 7.401 8.280 -0.946 0.053 0.470 121 H N 0.000 119.061 119.070 -0.015 0.000 2.539 121 H HA 0.000 4.550 4.556 -0.010 0.000 0.296 121 H CA 0.000 56.019 56.048 -0.048 0.000 1.023 121 H CB 0.000 29.774 29.762 0.020 0.000 1.292 121 H HN 0.000 8.344 8.280 0.106 0.000 0.496