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 2h3c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQRITVTVD SDSYQLLKAY DVNISGLVST TMQNEARRLR AERWKVENQE DATA SEQUENCE GMVEVARFIE MNGSFADENK DW 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 M HA 0.000 4.483 4.480 0.005 0.000 0.000 1 M C 0.000 176.302 176.300 0.004 0.000 0.000 1 M CA 0.000 55.302 55.300 0.004 0.000 0.000 1 M CB 0.000 32.602 32.600 0.004 0.000 0.000 2 K N 0.021 120.424 120.400 0.005 0.000 7.082 2 K HA -0.185 4.139 4.320 0.006 0.000 0.594 2 K C -1.172 175.429 176.600 0.001 0.000 2.575 2 K CA 0.294 56.584 56.287 0.005 0.000 2.012 2 K CB 0.142 32.645 32.500 0.005 0.000 2.349 2 K HN 0.135 8.388 8.250 0.006 0.000 0.193 3 Q N 1.502 121.302 119.800 0.000 0.000 2.333 3 Q HA 0.086 4.424 4.340 -0.004 0.000 0.265 3 Q C -0.545 175.451 176.000 -0.007 0.000 0.989 3 Q CA -0.520 55.281 55.803 -0.003 0.000 0.842 3 Q CB 1.173 29.910 28.738 -0.002 0.000 1.262 3 Q HN 0.274 8.545 8.270 0.002 0.000 0.451 4 R N 6.747 127.241 120.500 -0.010 0.000 2.291 4 R HA -0.012 4.318 4.340 -0.017 0.000 0.333 4 R C -0.290 175.997 176.300 -0.021 0.000 1.082 4 R CA -0.069 56.021 56.100 -0.017 0.000 0.948 4 R CB 0.083 30.373 30.300 -0.018 0.000 1.009 4 R HN 0.394 8.658 8.270 -0.009 0.000 0.460 5 I N 4.812 125.367 120.570 -0.025 0.000 2.355 5 I HA 0.279 4.433 4.170 -0.028 0.000 0.288 5 I C -1.073 175.016 176.117 -0.047 0.000 0.999 5 I CA -0.316 60.966 61.300 -0.030 0.000 1.163 5 I CB 0.747 38.734 38.000 -0.022 0.000 1.316 5 I HN 0.026 8.222 8.210 -0.023 0.000 0.454 6 T N 7.039 121.558 114.554 -0.058 0.000 2.881 6 T HA 0.266 4.553 4.350 -0.104 0.000 0.290 6 T C -0.811 173.829 174.700 -0.101 0.000 1.000 6 T CA -0.318 61.727 62.100 -0.090 0.000 0.978 6 T CB 2.040 70.853 68.868 -0.092 0.000 0.997 6 T HN 0.193 8.404 8.240 -0.049 0.000 0.443 7 V N 5.755 125.582 119.914 -0.145 0.000 2.348 7 V HA 0.375 4.438 4.120 -0.094 0.000 0.270 7 V C -0.011 175.973 176.094 -0.184 0.000 1.037 7 V CA -0.852 61.365 62.300 -0.138 0.000 0.872 7 V CB 1.161 32.911 31.823 -0.122 0.000 1.002 7 V HN 0.196 8.274 8.190 -0.187 0.000 0.464 8 T N 10.219 124.698 114.554 -0.124 0.000 4.578 8 T HA -0.047 4.215 4.350 -0.147 0.000 0.236 8 T C -0.136 174.504 174.700 -0.099 0.000 1.038 8 T CA 0.170 62.201 62.100 -0.115 0.000 1.067 8 T CB -1.765 67.061 68.868 -0.071 0.000 1.390 8 T HN 0.420 8.605 8.240 -0.092 0.000 1.076 9 V N 1.249 121.078 119.914 -0.141 0.000 6.582 9 V HA 0.154 4.256 4.120 -0.030 0.000 0.182 9 V C 0.012 176.111 176.094 0.010 0.000 1.603 9 V CA -1.416 60.852 62.300 -0.053 0.000 0.882 9 V CB 0.671 32.488 31.823 -0.010 0.000 1.675 9 V HN -0.019 7.967 8.190 -0.253 0.052 0.349 10 D N -2.408 118.081 120.400 0.149 0.000 2.333 10 D HA -0.125 4.693 4.640 0.296 0.000 0.070 10 D C -0.316 176.118 176.300 0.224 0.000 1.462 10 D CA 0.739 54.865 54.000 0.210 0.000 0.488 10 D CB -0.866 39.986 40.800 0.086 0.000 3.290 10 D HN -0.230 8.277 8.370 0.229 0.000 0.194 11 S N -1.301 114.462 115.700 0.104 0.000 2.572 11 S HA 0.178 4.663 4.470 0.026 0.000 0.228 11 S C -0.515 174.114 174.600 0.049 0.000 0.963 11 S CA -0.373 57.857 58.200 0.050 0.000 0.939 11 S CB 0.193 63.403 63.200 0.017 0.000 0.804 11 S HN -0.193 8.163 8.310 0.077 0.000 0.480 12 D N 2.332 122.783 120.400 0.085 0.000 2.745 12 D HA -0.012 4.643 4.640 0.026 0.000 0.229 12 D C -0.164 176.176 176.300 0.067 0.000 1.088 12 D CA 0.457 54.492 54.000 0.057 0.000 1.054 12 D CB -1.247 39.583 40.800 0.050 0.000 1.132 12 D HN -0.057 8.330 8.370 0.123 0.057 0.464 13 S N -1.199 114.519 115.700 0.031 0.000 2.443 13 S HA -0.562 3.897 4.470 -0.019 0.000 0.241 13 S C 0.059 174.660 174.600 0.001 0.000 1.257 13 S CA 2.714 60.918 58.200 0.007 0.000 1.628 13 S CB -1.268 61.939 63.200 0.012 0.000 2.116 13 S HN 0.909 9.139 8.310 0.015 0.089 0.638 14 Y N 1.725 122.004 120.300 -0.036 0.000 2.014 14 Y HA -0.542 3.975 4.550 -0.054 0.000 0.272 14 Y C 0.360 176.216 175.900 -0.074 0.000 1.164 14 Y CA 3.365 61.433 58.100 -0.052 0.000 1.114 14 Y CB -0.346 38.087 38.460 -0.046 0.000 0.961 14 Y HN -0.220 8.005 8.280 0.188 0.168 0.489 15 Q N -2.327 116.863 119.800 -1.016 0.000 2.173 15 Q HA -0.479 2.812 4.340 -1.748 0.000 0.208 15 Q C 2.298 177.974 176.000 -0.540 0.000 0.989 15 Q CA 2.865 58.047 55.803 -1.035 0.000 0.872 15 Q CB -1.051 27.409 28.738 -0.464 0.000 0.909 15 Q HN -0.362 7.654 8.270 -0.423 0.000 0.420 16 L N -1.185 119.850 121.223 -0.313 0.000 2.012 16 L HA -0.365 3.890 4.340 -0.141 0.000 0.210 16 L C 1.973 178.697 176.870 -0.243 0.000 1.073 16 L CA 3.070 57.805 54.840 -0.175 0.000 0.748 16 L CB -0.292 41.728 42.059 -0.064 0.000 0.891 16 L HN -0.719 7.249 8.230 -0.258 0.106 0.431 17 L N -2.557 118.477 121.223 -0.315 0.000 1.971 17 L HA -0.462 3.474 4.340 -0.673 0.000 0.215 17 L C 2.164 178.444 176.870 -0.984 0.000 1.072 17 L CA 3.422 57.896 54.840 -0.610 0.000 0.758 17 L CB -0.832 41.034 42.059 -0.320 0.000 0.889 17 L HN -0.576 7.510 8.230 -0.241 0.000 0.433 18 K N -2.372 117.678 120.400 -0.583 0.000 2.217 18 K HA -0.270 3.864 4.320 -0.453 -0.086 0.202 18 K C 2.223 178.610 176.600 -0.355 0.000 1.051 18 K CA 2.635 58.657 56.287 -0.441 0.000 0.952 18 K CB -0.580 31.743 32.500 -0.295 0.000 0.736 18 K HN -0.710 7.229 8.250 -0.518 0.000 0.453 19 A N -0.585 122.032 122.820 -0.337 0.000 2.019 19 A HA -0.175 4.055 4.320 -0.149 0.000 0.219 19 A C 1.640 179.186 177.584 -0.063 0.000 1.164 19 A CA 2.420 54.350 52.037 -0.179 0.000 0.644 19 A CB -0.500 18.408 19.000 -0.153 0.000 0.805 19 A HN 0.062 7.750 8.150 -0.410 0.216 0.449 20 Y N -5.369 114.896 120.300 -0.059 0.000 2.301 20 Y HA 0.066 4.605 4.550 -0.019 0.000 0.295 20 Y C 0.091 175.980 175.900 -0.018 0.000 1.119 20 Y CA -0.319 57.765 58.100 -0.027 0.000 1.162 20 Y CB 1.341 39.793 38.460 -0.013 0.000 1.046 20 Y HN -0.248 7.661 8.280 -0.370 0.149 0.538 21 D N -2.150 118.298 120.400 0.080 0.000 4.450 21 D HA -0.026 4.632 4.640 0.030 0.000 0.102 21 D C -2.243 174.048 176.300 -0.016 0.000 0.474 21 D CA 0.751 54.824 54.000 0.121 0.000 0.619 21 D CB 0.635 41.601 40.800 0.277 0.000 1.628 21 D HN -0.501 7.545 8.370 -0.540 0.000 0.235 22 V N -0.515 119.212 119.914 -0.312 0.000 2.848 22 V HA 0.077 4.056 4.120 -0.236 0.000 0.262 22 V C -1.773 174.132 176.094 -0.315 0.000 1.061 22 V CA -0.127 61.989 62.300 -0.307 0.000 0.930 22 V CB 2.555 34.224 31.823 -0.256 0.000 1.058 22 V HN -0.722 7.175 8.190 -0.488 0.000 0.491 23 N N 9.712 128.294 118.700 -0.196 0.000 2.950 23 N HA -0.008 4.678 4.740 -0.089 0.000 0.313 23 N C 1.152 176.612 175.510 -0.083 0.000 1.213 23 N CA 0.967 53.957 53.050 -0.100 0.000 1.184 23 N CB -1.376 37.089 38.487 -0.037 0.000 1.454 23 N HN 0.620 8.900 8.380 -0.166 0.000 0.532 24 I N -4.672 115.832 120.570 -0.110 0.000 3.202 24 I HA -0.632 3.482 4.170 -0.094 0.000 0.245 24 I C 0.946 177.015 176.117 -0.079 0.000 0.600 24 I CA 1.786 63.041 61.300 -0.074 0.000 1.404 24 I CB -3.208 34.794 38.000 0.002 0.000 1.075 24 I HN 0.739 8.782 8.210 -0.164 0.068 0.386 25 S N 1.312 116.953 115.700 -0.098 0.000 2.401 25 S HA -0.422 4.026 4.470 -0.037 0.000 0.236 25 S C 1.875 176.446 174.600 -0.049 0.000 1.058 25 S CA 3.912 62.071 58.200 -0.068 0.000 1.151 25 S CB -0.219 62.937 63.200 -0.073 0.000 1.049 25 S HN 0.573 8.667 8.310 -0.107 0.151 0.432 26 G N -0.752 107.980 108.800 -0.113 0.000 2.430 26 G HA2 -0.052 3.962 3.960 0.090 0.000 0.216 26 G HA3 -0.052 3.945 3.960 0.060 0.000 0.216 26 G C 1.471 176.394 174.900 0.038 0.000 1.146 26 G CA 0.960 46.069 45.100 0.016 0.000 0.793 26 G HN 0.160 8.292 8.290 -0.264 0.000 0.537 27 L N 2.264 123.470 121.223 -0.028 0.000 1.961 27 L HA -0.265 4.122 4.340 0.078 0.000 0.210 27 L C 1.365 178.259 176.870 0.039 0.000 1.072 27 L CA 2.590 57.448 54.840 0.031 0.000 0.749 27 L CB -0.126 41.941 42.059 0.014 0.000 0.889 27 L HN -0.235 7.858 8.230 -0.123 0.063 0.432 28 V N -1.215 118.711 119.914 0.019 0.000 2.215 28 V HA -0.765 3.375 4.120 0.033 0.000 0.249 28 V C 1.581 177.693 176.094 0.030 0.000 1.054 28 V CA 5.290 67.605 62.300 0.024 0.000 1.012 28 V CB -0.359 31.470 31.823 0.010 0.000 0.639 28 V HN 0.397 8.471 8.190 -0.002 0.115 0.448 29 S N -1.368 114.349 115.700 0.028 0.000 2.392 29 S HA -0.437 4.049 4.470 0.027 0.000 0.232 29 S C 2.291 176.918 174.600 0.045 0.000 1.041 29 S CA 3.865 62.085 58.200 0.034 0.000 1.026 29 S CB -0.581 62.642 63.200 0.037 0.000 0.845 29 S HN -0.262 8.060 8.310 0.020 0.000 0.465 30 T N 4.200 118.790 114.554 0.060 0.000 2.674 30 T HA -0.304 4.085 4.350 0.066 0.000 0.265 30 T C 2.072 176.804 174.700 0.053 0.000 1.039 30 T CA 4.918 67.060 62.100 0.069 0.000 1.150 30 T CB -0.177 68.750 68.868 0.098 0.000 0.864 30 T HN -0.105 7.969 8.240 0.063 0.203 0.427 31 T N 4.161 118.746 114.554 0.053 0.000 2.788 31 T HA -0.405 3.972 4.350 0.044 0.000 0.268 31 T C 1.721 176.441 174.700 0.034 0.000 1.044 31 T CA 5.115 67.243 62.100 0.046 0.000 1.139 31 T CB -0.215 68.686 68.868 0.055 0.000 0.867 31 T HN 0.727 8.822 8.240 0.057 0.179 0.454 32 M N 1.449 121.069 119.600 0.032 0.000 2.065 32 M HA -0.368 4.126 4.480 0.024 0.000 0.259 32 M C 1.983 178.295 176.300 0.020 0.000 1.071 32 M CA 2.871 58.185 55.300 0.025 0.000 1.109 32 M CB -1.439 31.174 32.600 0.022 0.000 1.313 32 M HN 0.818 8.914 8.290 0.035 0.215 0.408 33 Q N -1.048 118.765 119.800 0.023 0.000 2.152 33 Q HA -0.426 3.923 4.340 0.015 0.000 0.206 33 Q C 2.302 178.310 176.000 0.013 0.000 0.985 33 Q CA 3.750 59.564 55.803 0.018 0.000 0.863 33 Q CB -0.170 28.582 28.738 0.023 0.000 0.904 33 Q HN 0.358 8.540 8.270 0.028 0.105 0.422 34 N N 0.268 118.976 118.700 0.014 0.000 2.092 34 N HA -0.303 4.438 4.740 0.002 0.000 0.189 34 N C 1.951 177.457 175.510 -0.006 0.000 1.040 34 N CA 3.398 56.450 53.050 0.004 0.000 0.845 34 N CB -0.430 38.060 38.487 0.006 0.000 1.017 34 N HN -0.497 7.793 8.380 0.021 0.102 0.426 35 E N -0.366 119.833 120.200 -0.001 0.000 2.338 35 E HA -0.235 4.102 4.350 -0.022 0.000 0.197 35 E C 1.579 178.178 176.600 -0.002 0.000 1.007 35 E CA 1.866 58.263 56.400 -0.006 0.000 0.849 35 E CB -0.365 29.339 29.700 0.007 0.000 0.774 35 E HN 0.234 8.493 8.360 0.008 0.106 0.506 36 A N -0.873 121.949 122.820 0.003 0.000 1.855 36 A HA -0.216 4.107 4.320 0.004 0.000 0.213 36 A C 1.898 179.482 177.584 -0.000 0.000 1.195 36 A CA 2.352 54.391 52.037 0.004 0.000 0.610 36 A CB -0.214 18.790 19.000 0.008 0.000 0.837 36 A HN 0.743 8.726 8.150 0.006 0.171 0.444 37 R N -2.048 118.451 120.500 -0.001 0.000 2.061 37 R HA -0.231 4.107 4.340 -0.002 0.000 0.230 37 R C 2.521 178.815 176.300 -0.010 0.000 1.140 37 R CA 2.409 58.507 56.100 -0.004 0.000 0.940 37 R CB 0.350 30.648 30.300 -0.003 0.000 0.839 37 R HN -0.030 8.119 8.270 0.001 0.122 0.429 38 R N -2.588 117.903 120.500 -0.015 0.000 2.073 38 R HA -0.171 4.155 4.340 -0.023 0.000 0.234 38 R C 0.768 177.054 176.300 -0.023 0.000 1.134 38 R CA 1.584 57.669 56.100 -0.025 0.000 0.952 38 R CB 0.413 30.690 30.300 -0.039 0.000 0.850 38 R HN -0.084 8.177 8.270 -0.014 0.000 0.433 39 L N -2.047 119.165 121.223 -0.019 0.000 3.948 39 L HA -0.410 4.146 4.340 -0.010 -0.222 0.453 39 L C -0.822 176.038 176.870 -0.018 0.000 1.137 39 L CA 1.119 55.952 54.840 -0.013 0.000 0.881 39 L CB -0.672 41.384 42.059 -0.006 0.000 1.797 39 L HN -0.302 7.790 8.230 -0.017 0.128 0.957 40 R N -2.405 118.076 120.500 -0.032 0.000 3.325 40 R HA 0.018 4.341 4.340 -0.028 0.000 0.296 40 R C -1.949 174.311 176.300 -0.066 0.000 1.157 40 R CA -0.121 55.957 56.100 -0.037 0.000 1.156 40 R CB 2.036 32.319 30.300 -0.028 0.000 1.293 40 R HN -0.499 7.809 8.270 -0.041 -0.063 0.405 41 A N 4.735 127.503 122.820 -0.086 0.000 1.836 41 A HA -0.273 3.949 4.320 -0.163 0.000 0.291 41 A C -1.180 176.256 177.584 -0.247 0.000 1.178 41 A CA 0.169 52.113 52.037 -0.155 0.000 0.617 41 A CB -0.482 18.441 19.000 -0.128 0.000 1.606 41 A HN 0.525 8.638 8.150 -0.062 0.000 0.267 42 E N 1.055 121.029 120.200 -0.377 0.000 2.421 42 E HA -0.086 4.085 4.350 -0.299 0.000 0.253 42 E C 0.064 176.197 176.600 -0.778 0.000 1.277 42 E CA -0.217 55.874 56.400 -0.516 0.000 0.968 42 E CB 0.936 30.341 29.700 -0.491 0.000 1.040 42 E HN 0.096 8.246 8.360 -0.350 0.000 0.512 43 R N -0.589 119.486 120.500 -0.707 0.000 2.451 43 R HA 0.412 4.414 4.340 -0.564 0.000 0.307 43 R C -1.166 174.888 176.300 -0.410 0.000 0.965 43 R CA -0.640 55.145 56.100 -0.524 0.000 0.865 43 R CB 0.705 30.875 30.300 -0.217 0.000 1.174 43 R HN 0.303 8.261 8.270 -0.519 0.000 0.455 44 W N 1.757 123.061 121.300 0.006 0.000 2.958 44 W HA 0.442 5.101 4.660 -0.001 0.000 0.339 44 W C -0.553 175.964 176.519 -0.003 0.000 1.174 44 W CA -1.401 55.944 57.345 -0.000 0.000 1.064 44 W CB 1.419 30.878 29.460 -0.003 0.000 1.471 44 W HN 0.123 8.153 8.180 -0.250 0.000 0.599 45 K N 1.079 121.623 120.400 0.241 0.000 2.583 45 K HA 0.221 4.612 4.320 0.118 0.000 0.260 45 K C -2.236 174.392 176.600 0.047 0.000 0.931 45 K CA -0.498 55.856 56.287 0.113 0.000 0.849 45 K CB 2.394 34.933 32.500 0.065 0.000 1.347 45 K HN 0.105 8.514 8.250 0.266 0.000 0.425 46 V N 1.229 121.157 119.914 0.023 0.000 2.735 46 V HA 0.478 4.560 4.120 -0.063 0.000 0.276 46 V C -1.342 174.740 176.094 -0.021 0.000 1.083 46 V CA -0.057 62.229 62.300 -0.023 0.000 0.923 46 V CB 1.464 33.274 31.823 -0.021 0.000 1.053 46 V HN 0.227 8.444 8.190 0.044 0.000 0.471 47 E N 8.012 128.180 120.200 -0.053 0.000 2.176 47 E HA -0.021 4.329 4.350 0.001 0.000 0.194 47 E C -1.017 175.562 176.600 -0.034 0.000 0.947 47 E CA 0.279 56.663 56.400 -0.026 0.000 0.960 47 E CB 0.750 30.439 29.700 -0.018 0.000 1.002 47 E HN 0.226 8.526 8.360 -0.101 0.000 0.479 48 N N -1.033 117.623 118.700 -0.074 0.000 2.249 48 N HA 0.116 4.838 4.740 -0.031 0.000 0.296 48 N C -1.559 173.876 175.510 -0.124 0.000 1.051 48 N CA -0.558 52.460 53.050 -0.054 0.000 0.815 48 N CB 1.721 40.219 38.487 0.018 0.000 1.487 48 N HN -0.341 7.961 8.380 -0.131 0.000 0.475 49 Q N 4.163 123.914 119.800 -0.081 0.000 2.780 49 Q HA -0.098 4.156 4.340 -0.144 0.000 0.234 49 Q C -0.105 175.843 176.000 -0.087 0.000 1.355 49 Q CA 0.368 56.112 55.803 -0.098 0.000 0.919 49 Q CB -1.865 26.840 28.738 -0.055 0.000 1.645 49 Q HN 0.415 8.658 8.270 -0.045 0.000 0.568 50 E N 2.259 122.330 120.200 -0.216 0.000 3.671 50 E HA -0.492 3.539 4.350 -0.533 0.000 0.402 50 E C 0.474 177.199 176.600 0.208 0.000 1.493 50 E CA 1.466 57.793 56.400 -0.122 0.000 1.548 50 E CB -1.782 27.891 29.700 -0.046 0.000 1.459 50 E HN 0.249 8.354 8.360 -0.371 0.032 0.351 51 G N -1.529 107.359 108.800 0.146 0.000 2.137 51 G HA2 -0.317 3.692 3.960 0.082 0.000 0.237 51 G HA3 -0.317 3.718 3.960 0.126 0.000 0.237 51 G C 0.649 175.638 174.900 0.149 0.000 1.002 51 G CA 0.239 45.417 45.100 0.130 0.000 0.702 51 G HN 0.168 8.514 8.290 0.092 0.000 0.515 52 M N -3.141 116.571 119.600 0.187 0.000 2.814 52 M HA -0.424 4.133 4.480 0.128 0.000 0.150 52 M C -0.966 175.369 176.300 0.057 0.000 0.693 52 M CA 1.828 57.199 55.300 0.120 0.000 0.575 52 M CB -0.470 32.164 32.600 0.057 0.000 2.110 52 M HN -0.147 8.247 8.290 0.225 0.031 0.260 53 V N -1.334 118.610 119.914 0.050 0.000 2.686 53 V HA 0.070 4.108 4.120 -0.137 0.000 0.295 53 V C -1.325 174.666 176.094 -0.173 0.000 1.055 53 V CA 0.034 62.296 62.300 -0.064 0.000 1.050 53 V CB 0.555 32.368 31.823 -0.017 0.000 0.984 53 V HN -0.094 8.052 8.190 0.090 0.097 0.482 54 E N 3.515 123.416 120.200 -0.498 0.000 2.458 54 E HA 0.185 4.213 4.350 -0.536 0.000 0.250 54 E C -1.603 174.724 176.600 -0.455 0.000 0.883 54 E CA -1.209 54.643 56.400 -0.912 0.000 0.868 54 E CB 2.326 30.746 29.700 -2.133 0.000 1.593 54 E HN -0.449 7.669 8.360 -0.403 0.000 0.410 55 V N -6.264 113.378 119.914 -0.453 0.000 4.290 55 V HA 0.305 4.304 4.120 -0.201 0.000 0.159 55 V C -0.173 175.796 176.094 -0.208 0.000 1.350 55 V CA -0.346 61.823 62.300 -0.219 0.000 1.154 55 V CB 1.700 33.478 31.823 -0.075 0.000 1.236 55 V HN 0.095 7.852 8.190 -0.722 0.000 0.608 56 A N 0.188 122.906 122.820 -0.170 0.000 1.677 56 A HA -0.325 4.223 4.320 -0.122 -0.302 0.219 56 A C -1.050 176.447 177.584 -0.144 0.000 1.295 56 A CA 0.700 52.649 52.037 -0.146 0.000 0.647 56 A CB -1.353 17.559 19.000 -0.147 0.000 1.201 56 A HN -0.293 7.797 8.150 -0.100 0.000 0.214 57 R N 1.434 121.785 120.500 -0.248 0.000 2.225 57 R HA 0.086 4.413 4.340 -0.022 0.000 0.194 57 R C -0.101 176.215 176.300 0.027 0.000 0.957 57 R CA 0.444 56.474 56.100 -0.116 0.000 1.042 57 R CB 0.959 31.231 30.300 -0.046 0.000 1.004 57 R HN 0.218 8.791 8.270 -0.421 -0.555 0.509 58 F N -4.671 115.305 119.950 0.043 0.000 3.169 58 F HA 0.268 4.811 4.527 0.026 0.000 0.325 58 F C -2.524 173.301 175.800 0.043 0.000 1.175 58 F CA -2.347 55.674 58.000 0.035 0.000 0.887 58 F CB 0.745 39.763 39.000 0.030 0.000 1.457 58 F HN -0.489 7.833 8.300 -0.719 -0.454 0.496 59 I N -3.685 117.108 120.570 0.372 0.000 2.488 59 I HA 0.331 4.586 4.170 0.142 0.000 0.299 59 I C -1.265 175.029 176.117 0.294 0.000 0.984 59 I CA -0.250 61.186 61.300 0.226 0.000 1.250 59 I CB 1.402 39.487 38.000 0.142 0.000 1.389 59 I HN -0.026 8.434 8.210 0.416 0.000 0.488 60 E N 6.313 126.621 120.200 0.180 0.000 3.590 60 E HA 0.216 4.675 4.350 0.182 0.000 0.223 60 E C -0.603 176.053 176.600 0.094 0.000 1.195 60 E CA 0.094 56.592 56.400 0.164 0.000 1.670 60 E CB 2.128 31.933 29.700 0.174 0.000 1.578 60 E HN 0.326 8.762 8.360 0.127 0.000 0.763 61 M N -1.456 118.189 119.600 0.075 0.000 2.520 61 M HA 0.260 4.770 4.480 0.051 0.000 0.283 61 M C -3.044 173.287 176.300 0.052 0.000 1.237 61 M CA -0.322 55.011 55.300 0.056 0.000 0.885 61 M CB 4.233 36.862 32.600 0.049 0.000 1.727 61 M HN -0.576 7.761 8.290 0.078 0.000 0.468 62 N N -0.949 117.779 118.700 0.047 0.000 2.404 62 N HA 0.104 4.872 4.740 0.047 0.000 0.297 62 N C -0.998 174.546 175.510 0.057 0.000 1.163 62 N CA -0.933 52.145 53.050 0.047 0.000 0.864 62 N CB 1.013 39.523 38.487 0.038 0.000 1.247 62 N HN -0.001 8.405 8.380 0.044 0.000 0.510 63 G N -0.917 107.923 108.800 0.066 0.000 2.571 63 G HA2 0.138 4.161 3.960 0.105 0.000 0.204 63 G HA3 0.138 4.276 3.960 0.099 -0.118 0.204 63 G C -0.850 174.131 174.900 0.135 0.000 1.315 63 G CA -0.321 44.839 45.100 0.100 0.000 0.593 63 G HN 0.457 9.161 8.290 0.056 -0.381 1.002 64 S N -0.335 115.423 115.700 0.096 0.000 3.914 64 S HA -0.344 4.134 4.470 0.014 0.000 0.638 64 S C -0.867 173.841 174.600 0.179 0.000 1.812 64 S CA 0.464 58.702 58.200 0.063 0.000 1.988 64 S CB 0.192 63.384 63.200 -0.012 0.000 0.329 64 S HN 0.086 8.935 8.310 0.069 -0.498 1.785 65 F N -1.745 118.229 119.950 0.040 0.000 2.236 65 F HA -0.436 4.121 4.527 0.050 0.000 0.340 65 F C -1.112 174.712 175.800 0.041 0.000 1.365 65 F CA 2.313 60.347 58.000 0.056 0.000 1.934 65 F CB -0.510 38.548 39.000 0.096 0.000 0.724 65 F HN 0.217 8.366 8.300 -0.252 0.000 0.208 66 A N 1.008 123.998 122.820 0.283 0.000 3.464 66 A HA 0.146 4.499 4.320 0.055 0.000 0.243 66 A C -1.910 175.583 177.584 -0.152 0.000 1.100 66 A CA 0.210 52.301 52.037 0.090 0.000 0.957 66 A CB 0.417 19.496 19.000 0.132 0.000 1.340 66 A HN 0.005 8.383 8.150 0.381 0.000 0.645 67 D N -0.385 119.913 120.400 -0.169 0.000 2.435 67 D HA 0.050 4.352 4.640 -0.563 0.000 0.159 67 D C 0.112 176.336 176.300 -0.128 0.000 1.452 67 D CA -0.218 53.554 54.000 -0.380 0.000 1.417 67 D CB 1.423 41.910 40.800 -0.521 0.000 2.058 67 D HN -0.342 8.011 8.370 -0.029 0.000 0.311 68 E N -0.922 119.262 120.200 -0.026 0.000 9.216 68 E HA -0.352 4.023 4.350 0.041 0.000 0.459 68 E C -1.009 175.606 176.600 0.025 0.000 1.406 68 E CA 0.955 57.367 56.400 0.021 0.000 2.442 68 E CB -0.190 29.527 29.700 0.029 0.000 1.033 68 E HN 0.068 8.432 8.360 0.007 0.000 0.376 69 N N 1.813 120.540 118.700 0.044 0.000 2.716 69 N HA 0.129 4.878 4.740 0.014 0.000 0.253 69 N C -1.537 174.007 175.510 0.058 0.000 1.170 69 N CA -0.239 52.833 53.050 0.037 0.000 0.807 69 N CB 1.446 39.954 38.487 0.035 0.000 1.183 69 N HN 0.136 8.546 8.380 0.049 0.000 0.524 70 K N 1.139 121.605 120.400 0.110 0.000 2.132 70 K HA 0.077 4.454 4.320 0.095 0.000 0.241 70 K C -0.934 175.742 176.600 0.126 0.000 1.000 70 K CA -0.828 55.562 56.287 0.172 0.000 0.911 70 K CB 1.918 34.622 32.500 0.340 0.000 1.093 70 K HN 0.047 8.378 8.250 0.135 0.000 0.460 71 D N 0.544 120.996 120.400 0.087 0.000 2.313 71 D HA 0.093 4.691 4.640 -0.071 0.000 0.239 71 D C -1.237 175.189 176.300 0.210 0.000 1.142 71 D CA -0.303 53.668 54.000 -0.049 0.000 0.847 71 D CB -0.260 40.244 40.800 -0.493 0.000 1.082 71 D HN 0.117 8.502 8.370 0.024 0.000 0.480 72 W N 0.000 121.230 121.300 -0.117 0.000 2.388 72 W HA 0.000 4.805 4.660 -0.079 -0.193 0.303 72 W CA 0.000 57.297 57.345 -0.080 0.000 1.226 72 W CB 0.000 29.411 29.460 -0.082 0.000 1.126 72 W HN 0.000 8.099 8.180 -0.135 0.000 0.535