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 2gdx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGVTEAQYVA PTNAVESKLA EIWERVLGVS GIGILDNFFQ IGGHSLKAMA DATA SEQUENCE VAAQVHREYQ VELPLKVLFA QPTIKALAQY VATRS 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 4.508 4.480 0.046 0.000 0.227 1 M C 0.000 176.344 176.300 0.074 0.000 1.140 1 M CA 0.000 55.342 55.300 0.070 0.000 0.988 1 M CB 0.000 32.641 32.600 0.069 0.000 1.302 2 G N 3.211 112.044 108.800 0.054 0.000 2.269 2 G HA2 -0.239 3.744 3.960 0.038 0.000 0.277 2 G HA3 -0.239 3.740 3.960 0.031 0.000 0.277 2 G C 0.407 175.349 174.900 0.071 0.000 1.008 2 G CA 0.664 45.792 45.100 0.046 0.000 0.774 2 G HN 0.171 8.488 8.290 0.045 0.000 0.511 3 V N -3.221 116.765 119.914 0.119 0.000 2.794 3 V HA -0.290 3.977 4.120 0.246 0.000 0.260 3 V C -0.272 175.901 176.094 0.132 0.000 1.103 3 V CA 0.805 63.220 62.300 0.193 0.000 1.125 3 V CB -0.719 31.238 31.823 0.223 0.000 0.702 3 V HN -0.123 8.083 8.190 0.112 0.051 0.494 4 T N -2.645 111.959 114.554 0.082 0.000 2.923 4 T HA -0.268 4.118 4.350 0.060 0.000 0.320 4 T C -0.050 174.687 174.700 0.061 0.000 1.074 4 T CA 0.773 62.910 62.100 0.061 0.000 1.131 4 T CB 0.335 69.228 68.868 0.043 0.000 1.058 4 T HN -0.681 7.531 8.240 0.073 0.071 0.535 5 E N 2.898 123.131 120.200 0.055 0.000 2.868 5 E HA -0.327 4.059 4.350 0.059 0.000 0.246 5 E C -0.635 175.995 176.600 0.049 0.000 0.962 5 E CA 1.410 57.841 56.400 0.052 0.000 0.955 5 E CB -0.789 28.936 29.700 0.042 0.000 0.903 5 E HN 0.173 8.563 8.360 0.050 0.000 0.524 6 A N 5.890 128.741 122.820 0.053 0.000 2.366 6 A HA 0.045 4.399 4.320 0.056 0.000 0.272 6 A C -0.136 177.494 177.584 0.076 0.000 1.135 6 A CA -0.024 52.050 52.037 0.062 0.000 0.804 6 A CB 0.691 19.729 19.000 0.064 0.000 1.064 6 A HN -0.068 7.991 8.150 0.054 0.123 0.499 7 Q N 2.376 122.229 119.800 0.089 0.000 2.253 7 Q HA -0.095 4.280 4.340 0.059 0.000 0.210 7 Q C -0.550 175.535 176.000 0.142 0.000 0.907 7 Q CA 0.462 56.318 55.803 0.088 0.000 0.948 7 Q CB -0.145 28.638 28.738 0.075 0.000 1.033 7 Q HN 0.444 8.764 8.270 0.083 0.000 0.471 8 Y N -0.262 120.038 120.300 -0.000 0.000 2.578 8 Y HA 0.218 4.768 4.550 -0.001 0.000 0.317 8 Y C -1.353 174.547 175.900 -0.000 0.000 0.940 8 Y CA -0.853 57.245 58.100 -0.002 0.000 1.174 8 Y CB -0.029 38.427 38.460 -0.007 0.000 1.198 8 Y HN -0.288 7.978 8.280 0.189 0.128 0.597 9 V N 1.381 121.274 119.914 -0.035 0.000 3.573 9 V HA -0.158 3.964 4.120 0.004 0.000 0.270 9 V C -1.485 174.540 176.094 -0.115 0.000 1.221 9 V CA -1.057 61.219 62.300 -0.039 0.000 1.163 9 V CB 0.409 32.229 31.823 -0.006 0.000 0.847 9 V HN -0.252 7.927 8.190 -0.019 0.000 0.468 10 A N 0.660 123.328 122.820 -0.253 0.000 2.476 10 A HA 0.089 4.317 4.320 -0.154 0.000 0.275 10 A C -1.959 175.496 177.584 -0.215 0.000 1.133 10 A CA -1.564 50.323 52.037 -0.250 0.000 0.797 10 A CB -0.722 18.074 19.000 -0.340 0.000 1.081 10 A HN -0.348 7.504 8.150 -0.351 0.088 0.510 11 P HA 0.223 4.611 4.420 -0.053 0.000 0.285 11 P C -0.960 176.307 177.300 -0.055 0.000 1.269 11 P CA -0.939 62.125 63.100 -0.061 0.000 0.844 11 P CB 1.343 33.029 31.700 -0.024 0.000 1.094 12 T N -0.689 113.845 114.554 -0.034 0.000 2.983 12 T HA -0.028 4.300 4.350 -0.036 0.000 0.250 12 T C 0.335 175.022 174.700 -0.021 0.000 1.037 12 T CA 1.118 63.201 62.100 -0.028 0.000 1.142 12 T CB 0.652 69.508 68.868 -0.019 0.000 0.876 12 T HN -0.004 8.388 8.240 -0.021 -0.165 0.455 13 N N 0.744 119.436 118.700 -0.014 0.000 2.362 13 N HA 0.120 4.852 4.740 -0.013 0.000 0.299 13 N C -0.088 175.421 175.510 -0.002 0.000 1.170 13 N CA -1.299 51.745 53.050 -0.010 0.000 0.825 13 N CB 2.483 40.962 38.487 -0.013 0.000 1.299 13 N HN -0.422 8.237 8.380 -0.011 -0.285 0.502 14 A N 2.470 125.290 122.820 -0.000 0.000 2.024 14 A HA -0.219 4.104 4.320 0.005 0.000 0.220 14 A C 1.528 179.123 177.584 0.018 0.000 1.164 14 A CA 2.550 54.591 52.037 0.006 0.000 0.643 14 A CB -0.111 18.892 19.000 0.004 0.000 0.806 14 A HN 0.507 8.655 8.150 -0.004 0.000 0.451 15 V N -2.505 117.420 119.914 0.019 0.000 2.343 15 V HA -0.519 3.624 4.120 0.039 0.000 0.247 15 V C 1.982 178.109 176.094 0.054 0.000 1.051 15 V CA 4.210 66.530 62.300 0.035 0.000 1.036 15 V CB -0.512 31.326 31.823 0.026 0.000 0.654 15 V HN -0.614 7.764 8.190 0.010 -0.181 0.451 16 E N -0.205 120.021 120.200 0.043 0.000 2.106 16 E HA -0.320 4.079 4.350 0.083 0.000 0.192 16 E C 2.469 179.108 176.600 0.065 0.000 0.984 16 E CA 3.289 59.724 56.400 0.059 0.000 0.806 16 E CB -0.399 29.323 29.700 0.036 0.000 0.750 16 E HN -0.528 7.760 8.360 0.026 0.087 0.458 17 S N 0.137 115.861 115.700 0.041 0.000 2.368 17 S HA -0.302 4.188 4.470 0.033 0.000 0.225 17 S C 1.619 176.249 174.600 0.051 0.000 1.030 17 S CA 3.732 61.953 58.200 0.035 0.000 0.999 17 S CB -0.483 62.726 63.200 0.014 0.000 0.844 17 S HN -0.322 8.005 8.310 0.028 0.000 0.459 18 K N 1.992 122.425 120.400 0.054 0.000 2.025 18 K HA -0.255 4.088 4.320 0.040 0.000 0.207 18 K C 2.097 178.753 176.600 0.094 0.000 1.049 18 K CA 3.146 59.466 56.287 0.056 0.000 0.933 18 K CB 0.043 32.570 32.500 0.045 0.000 0.714 18 K HN -0.511 7.768 8.250 0.048 0.000 0.438 19 L N -1.213 120.097 121.223 0.146 0.000 2.012 19 L HA -0.434 4.072 4.340 0.278 0.000 0.210 19 L C 1.706 178.775 176.870 0.332 0.000 1.073 19 L CA 3.929 58.936 54.840 0.277 0.000 0.748 19 L CB -0.040 42.204 42.059 0.308 0.000 0.891 19 L HN -0.195 8.110 8.230 0.125 0.000 0.431 20 A N -2.662 120.288 122.820 0.217 0.000 1.933 20 A HA -0.391 4.057 4.320 0.214 0.000 0.218 20 A C 1.700 179.366 177.584 0.137 0.000 1.175 20 A CA 3.159 55.302 52.037 0.177 0.000 0.628 20 A CB -1.020 18.047 19.000 0.112 0.000 0.814 20 A HN -0.007 8.244 8.150 0.168 0.000 0.444 21 E N -0.556 119.702 120.200 0.096 0.000 2.028 21 E HA -0.334 4.045 4.350 0.049 0.000 0.191 21 E C 2.747 179.367 176.600 0.033 0.000 0.988 21 E CA 2.963 59.395 56.400 0.053 0.000 0.799 21 E CB 0.118 29.837 29.700 0.032 0.000 0.755 21 E HN -0.571 7.741 8.360 0.095 0.106 0.447 22 I N -1.096 119.480 120.570 0.010 0.000 2.394 22 I HA -0.420 3.698 4.170 -0.087 0.000 0.251 22 I C 1.966 177.991 176.117 -0.153 0.000 1.136 22 I CA 3.501 64.745 61.300 -0.094 0.000 1.425 22 I CB -0.129 37.772 38.000 -0.165 0.000 1.079 22 I HN -0.218 8.015 8.210 0.039 0.000 0.425 23 W N -1.406 119.843 121.300 -0.086 0.000 2.443 23 W HA -0.353 4.193 4.660 -0.191 0.000 0.296 23 W C 1.669 178.096 176.519 -0.154 0.000 1.202 23 W CA 2.996 60.223 57.345 -0.197 0.000 1.312 23 W CB 0.597 29.823 29.460 -0.390 0.000 1.120 23 W HN -0.282 7.986 8.180 0.177 0.018 0.536 24 E N -4.227 116.064 120.200 0.152 0.000 2.494 24 E HA -0.140 4.303 4.350 0.156 0.000 0.193 24 E C 0.084 176.728 176.600 0.073 0.000 1.074 24 E CA 1.135 57.605 56.400 0.118 0.000 0.867 24 E CB -0.937 28.823 29.700 0.099 0.000 0.924 24 E HN 0.146 8.601 8.360 0.157 0.000 0.502 25 R N -2.349 118.172 120.500 0.035 0.000 2.369 25 R HA 0.008 4.358 4.340 0.017 0.000 0.210 25 R C 0.069 176.357 176.300 -0.020 0.000 0.881 25 R CA 1.619 57.722 56.100 0.005 0.000 1.031 25 R CB 0.731 31.026 30.300 -0.009 0.000 1.184 25 R HN -0.691 7.497 8.270 0.027 0.099 0.581 26 V N -1.744 118.143 119.914 -0.045 0.000 3.523 26 V HA -0.009 4.075 4.120 -0.059 0.000 0.255 26 V C 0.168 176.238 176.094 -0.041 0.000 1.226 26 V CA 2.115 64.370 62.300 -0.074 0.000 1.092 26 V CB 1.431 33.157 31.823 -0.161 0.000 0.817 26 V HN -0.411 7.753 8.190 -0.043 0.000 0.458 27 L N -0.994 120.237 121.223 0.013 0.000 2.675 27 L HA 0.259 4.609 4.340 0.017 0.000 0.178 27 L C 1.240 178.138 176.870 0.046 0.000 1.135 27 L CA 1.541 56.414 54.840 0.055 0.000 0.855 27 L CB 1.321 43.492 42.059 0.188 0.000 1.235 27 L HN -0.182 8.066 8.230 0.030 0.000 0.499 28 G N -1.637 107.246 108.800 0.139 0.000 2.453 28 G HA2 -0.245 3.803 3.960 0.147 0.000 0.215 28 G HA3 -0.245 3.920 3.960 0.342 0.000 0.215 28 G C 0.168 175.128 174.900 0.101 0.000 1.201 28 G CA 1.492 46.715 45.100 0.206 0.000 0.784 28 G HN -0.235 8.161 8.290 0.176 0.000 0.545 29 V N -2.804 117.159 119.914 0.082 0.000 2.471 29 V HA -0.547 3.668 4.120 0.040 -0.071 0.132 29 V C 0.134 176.263 176.094 0.059 0.000 0.451 29 V CA 1.166 63.495 62.300 0.048 0.000 1.274 29 V CB -1.234 30.599 31.823 0.017 0.000 1.494 29 V HN -0.128 7.965 8.190 0.090 0.152 1.012 30 S N 0.085 115.845 115.700 0.100 0.000 2.431 30 S HA 0.022 4.535 4.470 0.072 0.000 0.210 30 S C 0.169 174.818 174.600 0.082 0.000 1.013 30 S CA 0.537 58.797 58.200 0.101 0.000 0.920 30 S CB 1.191 64.490 63.200 0.165 0.000 0.882 30 S HN -0.153 8.163 8.310 0.140 0.078 0.567 31 G N -0.882 107.973 108.800 0.092 0.000 2.542 31 G HA2 -0.053 4.323 3.960 0.058 0.000 0.223 31 G HA3 -0.053 3.941 3.960 0.056 0.000 0.223 31 G C -1.677 173.258 174.900 0.059 0.000 1.041 31 G CA -0.307 44.832 45.100 0.065 0.000 0.928 31 G HN -0.312 8.051 8.290 0.123 0.000 0.558 32 I N -3.898 116.706 120.570 0.057 0.000 3.562 32 I HA 0.118 4.304 4.170 0.027 0.000 0.285 32 I C -2.235 173.897 176.117 0.024 0.000 1.211 32 I CA -1.560 59.749 61.300 0.016 0.000 0.887 32 I CB 1.380 39.331 38.000 -0.081 0.000 1.581 32 I HN -0.468 7.791 8.210 0.082 0.000 0.735 33 G N -1.325 107.487 108.800 0.019 0.000 3.262 33 G HA2 0.211 4.202 3.960 0.052 0.000 0.148 33 G HA3 0.211 4.209 3.960 0.063 0.000 0.148 33 G C -1.111 173.830 174.900 0.068 0.000 1.197 33 G CA 0.277 45.409 45.100 0.052 0.000 1.469 33 G HN -0.520 7.766 8.290 -0.007 0.000 0.717 34 I N 1.889 122.540 120.570 0.135 0.000 3.555 34 I HA 0.258 4.482 4.170 0.089 0.000 0.343 34 I C -0.917 175.300 176.117 0.166 0.000 1.426 34 I CA -1.504 59.893 61.300 0.161 0.000 1.157 34 I CB -1.953 36.174 38.000 0.213 0.000 1.526 34 I HN -0.320 7.988 8.210 0.164 0.000 0.461 35 L N -0.135 121.123 121.223 0.057 0.000 3.135 35 L HA 0.188 4.460 4.340 -0.114 0.000 0.279 35 L C -0.986 175.840 176.870 -0.074 0.000 1.200 35 L CA -0.847 53.969 54.840 -0.040 0.000 1.016 35 L CB 0.697 42.747 42.059 -0.015 0.000 1.391 35 L HN -0.164 8.011 8.230 0.033 0.075 0.588 36 D N -2.556 117.797 120.400 -0.078 0.000 10.847 36 D HA -0.365 4.204 4.640 -0.118 0.000 0.350 36 D C -1.521 174.691 176.300 -0.147 0.000 3.129 36 D CA 1.084 55.020 54.000 -0.107 0.000 2.659 36 D CB -0.118 40.631 40.800 -0.084 0.000 1.194 36 D HN -0.290 8.047 8.370 -0.054 0.000 0.939 37 N N -0.819 117.765 118.700 -0.193 0.000 2.565 37 N HA -0.063 4.620 4.740 -0.094 0.000 0.375 37 N C -1.416 174.018 175.510 -0.127 0.000 0.916 37 N CA 0.147 53.066 53.050 -0.218 0.000 1.887 37 N CB 0.176 38.374 38.487 -0.482 0.000 0.686 37 N HN 0.215 8.489 8.380 -0.177 0.000 1.831 38 F N -5.413 114.544 119.950 0.011 0.000 2.711 38 F HA 0.278 4.786 4.527 -0.033 0.000 0.296 38 F C -0.490 175.302 175.800 -0.013 0.000 1.096 38 F CA 0.045 58.039 58.000 -0.010 0.000 1.280 38 F CB -0.294 38.704 39.000 -0.003 0.000 1.060 38 F HN -0.357 7.199 8.300 -1.240 0.000 0.608 39 F N 2.245 122.010 119.950 -0.309 0.000 2.044 39 F HA -0.048 4.324 4.527 -0.258 0.000 0.286 39 F C 0.525 176.134 175.800 -0.319 0.000 1.173 39 F CA 1.009 58.821 58.000 -0.313 0.000 1.141 39 F CB 0.790 39.546 39.000 -0.406 0.000 1.012 39 F HN -0.664 7.263 8.300 -0.622 0.000 0.482 40 Q N -1.608 117.956 119.800 -0.393 0.000 2.613 40 Q HA -0.147 3.955 4.340 -0.464 -0.040 0.228 40 Q C -0.915 174.971 176.000 -0.190 0.000 1.318 40 Q CA 1.277 56.872 55.803 -0.347 0.000 0.907 40 Q CB -2.022 26.600 28.738 -0.193 0.000 1.593 40 Q HN 0.133 8.318 8.270 -0.141 0.000 0.559 41 I N 1.774 122.242 120.570 -0.170 0.000 5.457 41 I HA 0.014 4.138 4.170 -0.077 0.000 0.343 41 I C -1.222 174.855 176.117 -0.067 0.000 1.073 41 I CA 1.085 62.328 61.300 -0.095 0.000 1.649 41 I CB 2.874 40.825 38.000 -0.082 0.000 2.101 41 I HN 0.058 8.110 8.210 -0.222 0.024 0.707 42 G N -1.348 107.399 108.800 -0.088 0.000 4.103 42 G HA2 -0.022 3.933 3.960 -0.008 0.000 0.163 42 G HA3 -0.022 3.914 3.960 -0.040 0.000 0.163 42 G C -0.773 174.070 174.900 -0.095 0.000 0.840 42 G CA 0.773 45.843 45.100 -0.051 0.000 0.905 42 G HN -0.774 7.429 8.290 -0.144 0.000 0.377 43 G N 1.560 110.269 108.800 -0.151 0.000 2.334 43 G HA2 -0.185 3.617 3.960 -0.263 0.000 0.261 43 G HA3 -0.185 3.800 3.960 -0.136 -0.107 0.261 43 G C -0.373 174.347 174.900 -0.300 0.000 1.257 43 G CA 0.223 45.196 45.100 -0.211 0.000 0.935 43 G HN -0.570 7.646 8.290 -0.124 0.000 0.480 44 H N 2.473 121.478 119.070 -0.108 0.000 2.568 44 H HA 0.089 4.436 4.556 -0.348 0.000 0.302 44 H C -0.037 175.282 175.328 -0.014 0.000 1.065 44 H CA -2.711 53.290 56.048 -0.079 0.000 1.140 44 H CB -0.854 28.988 29.762 0.134 0.000 1.474 44 H HN 0.012 7.891 8.280 -0.668 0.000 0.545 45 S N 2.271 118.003 115.700 0.053 0.000 2.891 45 S HA -0.463 4.060 4.470 0.089 0.000 0.619 45 S C 0.184 174.952 174.600 0.279 0.000 3.151 45 S CA 1.427 59.722 58.200 0.158 0.000 3.920 45 S CB -0.187 63.145 63.200 0.221 0.000 0.532 45 S HN 0.009 8.155 8.310 -0.105 0.100 1.481 46 L N 0.157 121.529 121.223 0.248 0.000 3.443 46 L HA 0.080 4.557 4.340 0.227 0.000 0.339 46 L C -0.935 176.053 176.870 0.197 0.000 1.326 46 L CA -0.036 54.930 54.840 0.210 0.000 0.920 46 L CB 0.879 43.026 42.059 0.147 0.000 1.364 46 L HN 0.138 8.521 8.230 0.256 0.000 0.612 47 K N 0.051 120.614 120.400 0.271 0.000 2.211 47 K HA 0.339 4.759 4.320 0.167 0.000 0.237 47 K C 0.315 177.063 176.600 0.247 0.000 1.002 47 K CA -1.013 55.424 56.287 0.250 0.000 0.885 47 K CB 2.204 34.900 32.500 0.327 0.000 1.136 47 K HN -0.598 7.857 8.250 0.342 0.000 0.448 48 A N 1.175 124.107 122.820 0.186 0.000 1.933 48 A HA -0.189 4.213 4.320 0.137 0.000 0.218 48 A C 2.064 179.779 177.584 0.217 0.000 1.175 48 A CA 2.992 55.125 52.037 0.160 0.000 0.628 48 A CB -0.130 18.933 19.000 0.105 0.000 0.814 48 A HN 0.500 8.737 8.150 0.145 0.000 0.444 49 M N -1.866 117.925 119.600 0.318 0.000 2.202 49 M HA -0.330 4.319 4.480 0.281 0.000 0.262 49 M C 1.403 177.959 176.300 0.427 0.000 1.063 49 M CA 2.916 58.462 55.300 0.408 0.000 1.097 49 M CB -0.304 32.711 32.600 0.691 0.000 1.382 49 M HN 0.114 8.581 8.290 0.320 0.016 0.413 50 A N -0.604 122.535 122.820 0.532 0.000 1.872 50 A HA -0.258 4.544 4.320 0.804 0.000 0.214 50 A C 1.757 179.500 177.584 0.265 0.000 1.187 50 A CA 2.703 55.079 52.037 0.566 0.000 0.614 50 A CB -0.685 18.640 19.000 0.540 0.000 0.826 50 A HN -0.613 7.716 8.150 0.516 0.129 0.442 51 V N -0.772 119.254 119.914 0.187 0.000 2.469 51 V HA -0.602 3.556 4.120 0.062 0.000 0.251 51 V C 1.770 177.900 176.094 0.060 0.000 1.064 51 V CA 4.421 66.778 62.300 0.094 0.000 1.066 51 V CB -0.398 31.475 31.823 0.084 0.000 0.667 51 V HN -0.593 7.728 8.190 0.219 0.000 0.461 52 A N -1.135 121.734 122.820 0.081 0.000 1.898 52 A HA -0.302 4.033 4.320 0.025 0.000 0.216 52 A C 1.579 179.184 177.584 0.035 0.000 1.181 52 A CA 3.194 55.263 52.037 0.054 0.000 0.620 52 A CB -1.006 18.045 19.000 0.085 0.000 0.819 52 A HN 0.013 8.222 8.150 0.128 0.018 0.442 53 A N -3.332 119.476 122.820 -0.021 0.000 2.015 53 A HA -0.289 3.969 4.320 -0.102 0.000 0.219 53 A C 1.610 179.159 177.584 -0.058 0.000 1.163 53 A CA 2.153 54.114 52.037 -0.127 0.000 0.646 53 A CB -0.701 18.029 19.000 -0.451 0.000 0.806 53 A HN -0.646 7.421 8.150 0.004 0.085 0.448 54 Q N -2.253 117.535 119.800 -0.020 0.000 2.083 54 Q HA -0.162 4.170 4.340 -0.013 0.000 0.198 54 Q C 2.406 178.329 176.000 -0.129 0.000 0.969 54 Q CA 2.758 58.541 55.803 -0.032 0.000 0.838 54 Q CB 0.711 29.446 28.738 -0.005 0.000 0.900 54 Q HN -0.535 7.596 8.270 0.008 0.144 0.436 55 V N -1.508 118.316 119.914 -0.150 0.000 2.719 55 V HA -0.277 3.527 4.120 -0.526 0.000 0.252 55 V C 2.644 178.621 176.094 -0.195 0.000 1.065 55 V CA 3.493 65.625 62.300 -0.279 0.000 1.086 55 V CB -0.656 31.042 31.823 -0.209 0.000 0.700 55 V HN -0.261 7.881 8.190 -0.080 0.000 0.467 56 H N 0.332 119.309 119.070 -0.156 0.000 2.556 56 H HA -0.068 4.421 4.556 -0.112 0.000 0.268 56 H C -0.298 174.960 175.328 -0.118 0.000 0.996 56 H CA 1.697 57.672 56.048 -0.122 0.000 1.157 56 H CB -0.590 29.109 29.762 -0.103 0.000 1.355 56 H HN -0.204 7.976 8.280 0.023 0.114 0.597 57 R N -2.130 118.368 120.500 -0.004 0.000 2.549 57 R HA 0.085 4.427 4.340 0.003 0.000 0.361 57 R C -1.468 174.800 176.300 -0.054 0.000 0.969 57 R CA -1.331 54.755 56.100 -0.022 0.000 1.158 57 R CB 0.766 31.050 30.300 -0.027 0.000 1.456 57 R HN -0.809 7.219 8.270 -0.071 0.200 0.540 58 E N -1.539 118.570 120.200 -0.152 0.000 2.298 58 E HA -0.360 3.760 4.350 -0.383 0.000 0.235 58 E C -1.297 175.271 176.600 -0.053 0.000 1.167 58 E CA 1.022 57.313 56.400 -0.181 0.000 0.708 58 E CB -1.745 27.944 29.700 -0.018 0.000 1.236 58 E HN -0.630 7.500 8.360 -0.199 0.110 0.386 59 Y N -5.272 115.032 120.300 0.007 0.000 2.852 59 Y HA -0.364 4.228 4.550 -0.001 -0.042 0.103 59 Y C -0.047 175.860 175.900 0.011 0.000 1.903 59 Y CA 0.738 58.840 58.100 0.004 0.000 1.090 59 Y CB -2.643 35.818 38.460 0.002 0.000 1.730 59 Y HN 0.004 7.968 8.280 -0.528 0.000 0.315 60 Q N 0.154 120.021 119.800 0.112 0.000 2.167 60 Q HA -0.270 4.116 4.340 0.077 0.000 0.202 60 Q C 1.348 177.411 176.000 0.106 0.000 0.970 60 Q CA 1.728 57.585 55.803 0.090 0.000 0.855 60 Q CB 0.750 29.532 28.738 0.074 0.000 0.911 60 Q HN 0.325 8.640 8.270 0.075 0.000 0.438 61 V N -4.697 115.289 119.914 0.120 0.000 0.614 61 V HA -0.647 3.530 4.120 0.095 0.000 0.092 61 V C 0.409 176.578 176.094 0.126 0.000 1.640 61 V CA 3.676 66.039 62.300 0.105 0.000 3.331 61 V CB -1.790 30.083 31.823 0.082 0.000 0.607 61 V HN -0.430 7.983 8.190 0.129 -0.146 0.622 62 E N -1.316 118.949 120.200 0.108 0.000 2.046 62 E HA 0.035 4.460 4.350 0.124 0.000 0.199 62 E C 0.194 176.866 176.600 0.119 0.000 0.948 62 E CA 0.248 56.713 56.400 0.107 0.000 0.876 62 E CB 1.116 30.856 29.700 0.067 0.000 0.901 62 E HN -0.161 8.212 8.360 0.089 0.040 0.479 63 L N -2.907 118.366 121.223 0.083 0.000 2.309 63 L HA 0.528 4.918 4.340 0.082 0.000 0.282 63 L C -1.406 175.509 176.870 0.074 0.000 1.036 63 L CA -2.727 52.157 54.840 0.072 0.000 0.806 63 L CB -0.355 41.728 42.059 0.040 0.000 1.220 63 L HN -0.059 8.211 8.230 0.067 0.000 0.429 64 P HA 0.139 4.651 4.420 0.050 -0.063 0.212 64 P C -1.634 175.676 177.300 0.016 0.000 1.816 64 P CA -1.245 61.893 63.100 0.063 0.000 0.944 64 P CB -1.551 30.225 31.700 0.127 0.000 1.896 65 L N 2.537 123.767 121.223 0.011 0.000 2.615 65 L HA -0.257 4.079 4.340 -0.006 0.000 0.271 65 L C -0.539 176.316 176.870 -0.024 0.000 1.183 65 L CA 0.909 55.745 54.840 -0.005 0.000 0.933 65 L CB 0.127 42.185 42.059 -0.001 0.000 1.199 65 L HN -0.557 7.610 8.230 0.022 0.077 0.487 66 K N 3.035 123.416 120.400 -0.032 0.000 5.294 66 K HA -0.370 3.926 4.320 -0.041 0.000 0.344 66 K C -2.012 174.546 176.600 -0.070 0.000 0.909 66 K CA 1.463 57.724 56.287 -0.043 0.000 1.081 66 K CB -2.039 30.441 32.500 -0.033 0.000 1.814 66 K HN 0.246 8.480 8.250 -0.026 0.000 0.407 67 V N -1.975 117.875 119.914 -0.108 0.000 3.184 67 V HA 0.088 4.114 4.120 -0.157 0.000 0.214 67 V C -1.322 174.624 176.094 -0.246 0.000 1.570 67 V CA 0.135 62.334 62.300 -0.168 0.000 1.160 67 V CB 1.892 33.618 31.823 -0.161 0.000 1.098 67 V HN 0.308 8.434 8.190 -0.106 0.000 0.483 68 L N -4.150 116.900 121.223 -0.289 0.000 2.203 68 L HA -0.038 4.160 4.340 -0.237 0.000 0.254 68 L C -0.494 176.173 176.870 -0.339 0.000 1.162 68 L CA 1.783 56.401 54.840 -0.370 0.000 1.407 68 L CB 1.127 42.836 42.059 -0.584 0.000 2.645 68 L HN -0.202 7.887 8.230 -0.236 0.000 0.525 69 F N -2.075 117.722 119.950 -0.255 0.000 2.243 69 F HA -0.021 4.140 4.527 -0.610 0.000 0.287 69 F C 1.011 176.634 175.800 -0.294 0.000 1.067 69 F CA -0.291 57.459 58.000 -0.418 0.000 1.304 69 F CB 0.110 38.844 39.000 -0.444 0.000 1.087 69 F HN -0.330 7.727 8.300 -0.406 0.000 0.513 70 A N -1.487 121.335 122.820 0.004 0.000 3.030 70 A HA -0.035 4.260 4.320 -0.041 0.000 0.273 70 A C -1.560 175.999 177.584 -0.040 0.000 1.841 70 A CA 0.408 52.428 52.037 -0.027 0.000 1.479 70 A CB -1.805 17.189 19.000 -0.010 0.000 1.048 70 A HN -0.213 7.950 8.150 0.021 0.000 0.612 71 Q N -1.016 118.754 119.800 -0.050 0.000 2.857 71 Q HA 0.217 4.540 4.340 -0.028 0.000 0.214 71 Q C -2.486 173.493 176.000 -0.035 0.000 0.912 71 Q CA -0.537 55.244 55.803 -0.037 0.000 1.183 71 Q CB 3.487 32.206 28.738 -0.031 0.000 1.689 71 Q HN 0.085 8.267 8.270 -0.066 0.048 0.565 72 P HA 0.039 4.452 4.420 -0.011 0.000 0.246 72 P C -1.278 176.029 177.300 0.012 0.000 1.686 72 P CA -0.185 62.910 63.100 -0.008 0.000 0.867 72 P CB -1.050 30.643 31.700 -0.011 0.000 1.733 73 T N -2.622 111.934 114.554 0.003 0.000 3.523 73 T HA 0.203 4.562 4.350 0.016 0.000 0.265 73 T C -0.228 174.466 174.700 -0.010 0.000 0.986 73 T CA -1.095 61.007 62.100 0.003 0.000 1.616 73 T CB 1.231 70.098 68.868 -0.001 0.000 0.803 73 T HN -0.414 7.695 8.240 -0.009 0.126 0.603 74 I N 4.102 124.674 120.570 0.003 0.000 2.208 74 I HA -0.507 3.654 4.170 -0.015 0.000 0.245 74 I C 1.188 177.294 176.117 -0.017 0.000 1.097 74 I CA 4.293 65.595 61.300 0.002 0.000 1.363 74 I CB -0.535 37.493 38.000 0.048 0.000 1.051 74 I HN 0.409 8.631 8.210 0.020 0.000 0.413 75 K N -0.504 119.883 120.400 -0.021 0.000 2.147 75 K HA -0.309 3.989 4.320 -0.037 0.000 0.205 75 K C 1.675 178.212 176.600 -0.106 0.000 1.049 75 K CA 2.933 59.192 56.287 -0.048 0.000 0.936 75 K CB -1.082 31.393 32.500 -0.040 0.000 0.722 75 K HN -0.610 7.832 8.250 -0.007 -0.197 0.446 76 A N -0.570 122.183 122.820 -0.111 0.000 1.873 76 A HA -0.157 3.979 4.320 -0.307 0.000 0.215 76 A C 2.293 179.748 177.584 -0.214 0.000 1.186 76 A CA 2.521 54.437 52.037 -0.201 0.000 0.616 76 A CB -0.774 18.164 19.000 -0.102 0.000 0.823 76 A HN -0.510 7.468 8.150 -0.068 0.131 0.442 77 L N -2.754 118.430 121.223 -0.066 0.000 2.217 77 L HA -0.223 4.182 4.340 0.109 0.000 0.211 77 L C 1.979 178.828 176.870 -0.036 0.000 1.107 77 L CA 2.187 57.025 54.840 -0.004 0.000 0.783 77 L CB -0.250 41.790 42.059 -0.033 0.000 0.919 77 L HN -0.651 7.547 8.230 -0.053 0.000 0.442 78 A N -1.288 121.494 122.820 -0.063 0.000 1.972 78 A HA -0.361 3.935 4.320 -0.039 0.000 0.219 78 A C 0.405 177.958 177.584 -0.051 0.000 1.169 78 A CA 2.943 54.951 52.037 -0.048 0.000 0.635 78 A CB -0.229 18.750 19.000 -0.035 0.000 0.810 78 A HN 0.201 8.190 8.150 -0.070 0.118 0.446 79 Q N -5.390 114.344 119.800 -0.110 0.000 2.201 79 Q HA -0.039 4.275 4.340 -0.043 0.000 0.217 79 Q C -0.614 175.365 176.000 -0.035 0.000 0.860 79 Q CA 0.467 56.203 55.803 -0.110 0.000 0.984 79 Q CB 0.054 28.679 28.738 -0.189 0.000 1.095 79 Q HN -0.576 7.573 8.270 -0.171 0.018 0.477 80 Y N -1.664 118.611 120.300 -0.042 0.000 3.105 80 Y HA 0.092 4.622 4.550 -0.034 0.000 0.216 80 Y C 0.196 176.057 175.900 -0.065 0.000 0.943 80 Y CA 1.061 59.133 58.100 -0.047 0.000 1.535 80 Y CB 2.419 40.848 38.460 -0.050 0.000 1.475 80 Y HN -0.185 7.928 8.280 0.055 0.200 0.435 81 V N -3.479 116.483 119.914 0.080 0.000 2.685 81 V HA -0.112 3.976 4.120 -0.055 0.000 0.244 81 V C 1.881 177.874 176.094 -0.167 0.000 1.054 81 V CA 0.446 62.695 62.300 -0.086 0.000 1.076 81 V CB -0.045 31.669 31.823 -0.182 0.000 0.725 81 V HN -0.293 7.962 8.190 0.108 0.000 0.467 82 A N -0.517 122.227 122.820 -0.127 0.000 2.119 82 A HA -0.038 4.185 4.320 -0.161 0.000 0.217 82 A C 0.971 178.552 177.584 -0.005 0.000 1.153 82 A CA 2.093 54.073 52.037 -0.095 0.000 0.692 82 A CB -0.290 18.669 19.000 -0.067 0.000 0.799 82 A HN -0.046 8.054 8.150 -0.083 0.000 0.458 83 T N -2.745 111.816 114.554 0.012 0.000 2.849 83 T HA -0.332 4.032 4.350 0.024 0.000 0.270 83 T C 0.702 175.432 174.700 0.049 0.000 1.066 83 T CA 2.572 64.691 62.100 0.032 0.000 1.130 83 T CB -0.108 68.787 68.868 0.046 0.000 0.864 83 T HN -0.121 8.080 8.240 0.010 0.046 0.481 84 R N -3.420 117.122 120.500 0.071 0.000 2.036 84 R HA -0.415 4.020 4.340 0.157 0.000 0.114 84 R C 0.040 176.379 176.300 0.065 0.000 0.935 84 R CA 2.481 58.643 56.100 0.104 0.000 1.706 84 R CB -2.151 28.212 30.300 0.105 0.000 0.434 84 R HN -0.481 7.788 8.270 0.055 0.035 0.665 85 S N 0.000 115.728 115.700 0.047 0.000 2.498 85 S HA 0.000 4.487 4.470 0.028 0.000 0.327 85 S CA 0.000 58.220 58.200 0.033 0.000 1.107 85 S CB 0.000 63.215 63.200 0.026 0.000 0.593 85 S HN 0.000 8.325 8.310 0.047 0.013 0.517