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 1we8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGILT ENTPVFEQLS VPQRSVGRII GRGGETIRSI CKASGAKITC DATA SEQUENCE DKESEGTLLL SRLIKISGTQ KEVAAAKHLI LEKVSEDEEL RKRIAHSASG DATA SEQUENCE PSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 0.301 116.003 115.700 0.003 0.000 3.624 2 S HA 0.103 4.574 4.470 0.002 0.000 0.244 2 S C 0.331 174.935 174.600 0.006 0.000 1.115 2 S CA 0.277 58.478 58.200 0.003 0.000 0.820 2 S CB 0.512 63.714 63.200 0.003 0.000 0.964 2 S HN 0.041 8.353 8.310 0.003 0.000 0.508 3 S N 2.601 118.305 115.700 0.006 0.000 2.558 3 S HA -0.100 4.376 4.470 0.009 0.000 0.287 3 S C -0.887 173.718 174.600 0.008 0.000 1.321 3 S CA 1.288 59.493 58.200 0.008 0.000 1.048 3 S CB 0.373 63.577 63.200 0.007 0.000 0.844 3 S HN -0.204 8.109 8.310 0.005 0.000 0.512 4 G N 2.376 111.182 108.800 0.010 0.000 2.244 4 G HA2 -0.078 3.888 3.960 0.009 0.000 0.236 4 G HA3 -0.078 3.888 3.960 0.009 0.000 0.236 4 G C -1.485 173.423 174.900 0.013 0.000 1.632 4 G CA -0.537 44.569 45.100 0.010 0.000 1.231 4 G HN -0.172 8.124 8.290 0.011 0.000 0.635 5 S N 0.986 116.694 115.700 0.013 0.000 2.542 5 S HA 0.503 4.983 4.470 0.017 0.000 0.293 5 S C -1.281 173.327 174.600 0.013 0.000 1.089 5 S CA -0.221 57.987 58.200 0.015 0.000 0.961 5 S CB 1.759 64.969 63.200 0.016 0.000 1.062 5 S HN 0.094 8.410 8.310 0.011 0.000 0.483 6 S N 0.870 116.579 115.700 0.014 0.000 2.686 6 S HA 0.097 4.574 4.470 0.011 0.000 0.273 6 S C -2.403 172.205 174.600 0.014 0.000 1.060 6 S CA 0.586 58.793 58.200 0.012 0.000 0.845 6 S CB 0.943 64.150 63.200 0.012 0.000 1.086 6 S HN 0.197 8.516 8.310 0.016 0.000 0.461 7 G N 1.860 110.667 108.800 0.012 0.000 1.932 7 G HA2 0.293 4.261 3.960 0.014 0.000 0.260 7 G HA3 0.293 4.260 3.960 0.013 0.000 0.260 7 G C -1.730 173.175 174.900 0.010 0.000 1.708 7 G CA 0.140 45.247 45.100 0.012 0.000 0.912 7 G HN -0.067 8.229 8.290 0.010 0.000 0.710 8 I N -2.209 118.367 120.570 0.010 0.000 2.785 8 I HA 0.542 4.716 4.170 0.007 0.000 0.302 8 I C -1.497 174.626 176.117 0.009 0.000 1.069 8 I CA -0.877 60.428 61.300 0.008 0.000 1.045 8 I CB 2.085 40.090 38.000 0.008 0.000 1.236 8 I HN -0.038 8.180 8.210 0.012 0.000 0.429 9 L N 0.743 121.970 121.223 0.007 0.000 2.816 9 L HA 0.454 4.799 4.340 0.009 0.000 0.262 9 L C -0.863 176.010 176.870 0.005 0.000 1.106 9 L CA -0.560 54.284 54.840 0.007 0.000 0.973 9 L CB 0.308 42.371 42.059 0.006 0.000 1.570 9 L HN -0.586 7.647 8.230 0.006 0.000 0.379 10 T N -3.811 110.746 114.554 0.005 0.000 3.037 10 T HA 0.013 4.365 4.350 0.004 0.000 0.251 10 T C 0.058 174.759 174.700 0.002 0.000 1.079 10 T CA 1.462 63.564 62.100 0.004 0.000 1.067 10 T CB 0.964 69.835 68.868 0.004 0.000 0.948 10 T HN 0.524 8.767 8.240 0.005 0.000 0.496 11 E N -1.774 118.427 120.200 0.001 0.000 1.119 11 E HA -0.060 4.290 4.350 -0.001 0.000 0.202 11 E C -0.853 175.746 176.600 -0.002 0.000 0.912 11 E CA 0.396 56.796 56.400 -0.000 0.000 0.851 11 E CB -0.166 29.534 29.700 -0.001 0.000 4.846 11 E HN 0.143 8.504 8.360 0.002 0.000 0.582 12 N N -1.812 116.887 118.700 -0.001 0.000 2.300 12 N HA -0.013 4.724 4.740 -0.005 0.000 0.231 12 N C -1.045 174.463 175.510 -0.003 0.000 1.406 12 N CA 0.190 53.237 53.050 -0.004 0.000 1.064 12 N CB 0.587 39.070 38.487 -0.006 0.000 1.280 12 N HN -0.305 8.076 8.380 0.000 0.000 0.547 13 T N 3.236 117.791 114.554 0.001 0.000 2.946 13 T HA 0.082 4.435 4.350 0.005 0.000 0.312 13 T C -1.031 173.671 174.700 0.003 0.000 1.066 13 T CA 0.093 62.196 62.100 0.005 0.000 1.138 13 T CB 1.148 70.021 68.868 0.010 0.000 1.014 13 T HN -0.159 8.082 8.240 0.002 0.000 0.544 14 P HA 0.116 4.663 4.420 -0.019 -0.138 0.272 14 P C -1.229 176.078 177.300 0.013 0.000 1.240 14 P CA -0.358 62.740 63.100 -0.002 0.000 0.791 14 P CB 0.947 32.649 31.700 0.003 0.000 0.978 15 V N -3.756 116.156 119.914 -0.003 0.000 3.147 15 V HA 0.287 4.450 4.120 0.073 0.000 0.306 15 V C -2.460 173.651 176.094 0.030 0.000 1.209 15 V CA -0.723 61.597 62.300 0.034 0.000 1.023 15 V CB 4.045 35.880 31.823 0.021 0.000 1.059 15 V HN 0.508 8.583 8.190 -0.045 0.088 0.435 16 F N 3.623 123.576 119.950 0.004 0.000 2.659 16 F HA 0.714 5.381 4.527 0.004 -0.137 0.342 16 F C -1.234 174.569 175.800 0.004 0.000 1.168 16 F CA -1.516 56.486 58.000 0.004 0.000 1.003 16 F CB 2.062 41.063 39.000 0.003 0.000 1.267 16 F HN 0.177 8.601 8.300 0.207 0.000 0.463 17 E N 5.555 125.932 120.200 0.296 0.000 2.299 17 E HA 0.387 4.840 4.350 0.172 0.000 0.265 17 E C -2.260 174.459 176.600 0.198 0.000 0.911 17 E CA -1.669 54.845 56.400 0.190 0.000 0.789 17 E CB 4.422 34.177 29.700 0.093 0.000 1.246 17 E HN 0.958 9.421 8.360 0.172 0.000 0.427 18 Q N 0.523 120.397 119.800 0.123 0.000 2.347 18 Q HA 0.478 5.015 4.340 0.116 -0.127 0.271 18 Q C -1.285 174.749 176.000 0.055 0.000 1.064 18 Q CA -1.157 54.703 55.803 0.096 0.000 0.800 18 Q CB 2.922 31.705 28.738 0.075 0.000 1.304 18 Q HN 0.244 8.570 8.270 0.094 0.000 0.438 19 L N 4.608 125.858 121.223 0.045 0.000 2.372 19 L HA 0.341 4.694 4.340 0.023 0.000 0.274 19 L C -1.586 175.296 176.870 0.020 0.000 0.988 19 L CA -0.898 53.958 54.840 0.026 0.000 0.833 19 L CB 3.036 45.107 42.059 0.020 0.000 1.236 19 L HN 0.727 8.988 8.230 0.052 0.000 0.410 20 S N 6.216 121.925 115.700 0.014 0.000 2.474 20 S HA 0.136 4.698 4.470 0.013 -0.085 0.276 20 S C -0.762 173.841 174.600 0.005 0.000 1.227 20 S CA 0.127 58.333 58.200 0.010 0.000 1.050 20 S CB 0.202 63.406 63.200 0.007 0.000 0.939 20 S HN 0.351 8.668 8.310 0.013 0.000 0.490 21 V N -0.101 119.817 119.914 0.006 0.000 2.735 21 V HA 0.626 4.746 4.120 -0.000 0.000 0.310 21 V C -2.543 173.552 176.094 0.002 0.000 1.061 21 V CA -4.093 58.208 62.300 0.002 0.000 0.913 21 V CB 2.540 34.364 31.823 0.002 0.000 1.005 21 V HN 0.504 8.600 8.190 0.008 0.099 0.428 22 P HA 0.169 4.589 4.420 0.000 0.000 0.272 22 P C 0.623 177.923 177.300 0.000 0.000 1.223 22 P CA -0.566 62.533 63.100 -0.000 0.000 0.784 22 P CB 1.180 32.879 31.700 -0.002 0.000 0.923 23 Q N 1.310 121.111 119.800 0.001 0.000 2.500 23 Q HA -0.367 3.974 4.340 0.002 0.000 0.213 23 Q C 1.198 177.198 176.000 0.001 0.000 0.974 23 Q CA 2.909 58.713 55.803 0.001 0.000 0.918 23 Q CB -0.694 28.044 28.738 0.001 0.000 0.980 23 Q HN 0.066 8.336 8.270 0.000 0.000 0.505 24 R N -3.287 117.213 120.500 -0.000 0.000 2.210 24 R HA 0.003 4.343 4.340 -0.000 0.000 0.203 24 R C 0.955 177.255 176.300 -0.000 0.000 1.010 24 R CA 1.845 57.944 56.100 -0.001 0.000 1.008 24 R CB -0.192 30.107 30.300 -0.002 0.000 0.923 24 R HN 0.147 8.338 8.270 -0.001 0.079 0.469 25 S N 0.514 116.214 115.700 -0.001 0.000 2.499 25 S HA 0.172 4.642 4.470 -0.001 0.000 0.225 25 S C 1.125 175.725 174.600 0.000 0.000 1.050 25 S CA 2.403 60.603 58.200 -0.001 0.000 0.928 25 S CB 1.005 64.203 63.200 -0.004 0.000 0.803 25 S HN -0.324 7.833 8.310 -0.001 0.152 0.506 26 V N 2.447 122.362 119.914 0.001 0.000 2.453 26 V HA -0.402 3.719 4.120 0.003 0.000 0.252 26 V C 0.709 176.804 176.094 0.003 0.000 1.068 26 V CA 4.004 66.305 62.300 0.003 0.000 1.070 26 V CB -0.199 31.627 31.823 0.004 0.000 0.664 26 V HN 0.252 8.442 8.190 0.001 0.000 0.461 27 G N -2.740 106.062 108.800 0.003 0.000 2.422 27 G HA2 -0.339 3.623 3.960 0.003 0.000 0.218 27 G HA3 -0.339 3.623 3.960 0.003 0.000 0.218 27 G C 0.293 175.195 174.900 0.003 0.000 1.140 27 G CA 1.636 46.737 45.100 0.003 0.000 0.775 27 G HN 0.147 8.413 8.290 0.002 0.026 0.545 28 R N -0.330 120.171 120.500 0.003 0.000 2.173 28 R HA -0.079 4.263 4.340 0.003 0.000 0.208 28 R C 1.759 178.061 176.300 0.003 0.000 1.035 28 R CA 1.361 57.462 56.100 0.003 0.000 1.004 28 R CB 0.221 30.522 30.300 0.002 0.000 0.917 28 R HN -0.406 7.721 8.270 0.002 0.144 0.462 29 I N -1.039 119.533 120.570 0.002 0.000 2.235 29 I HA -0.368 3.803 4.170 0.003 0.000 0.241 29 I C 1.213 177.333 176.117 0.005 0.000 1.085 29 I CA 3.491 64.793 61.300 0.003 0.000 1.378 29 I CB 0.633 38.634 38.000 0.002 0.000 1.076 29 I HN -0.393 7.726 8.210 0.002 0.092 0.415 30 I N -4.879 115.694 120.570 0.005 0.000 2.500 30 I HA -0.279 3.894 4.170 0.005 0.000 0.252 30 I C 0.235 176.355 176.117 0.005 0.000 1.142 30 I CA 1.507 62.810 61.300 0.005 0.000 1.451 30 I CB 0.467 38.470 38.000 0.006 0.000 1.093 30 I HN -0.156 7.948 8.210 0.004 0.109 0.430 31 G N -3.974 104.829 108.800 0.004 0.000 2.582 31 G HA2 -0.378 3.614 3.960 0.004 0.000 0.222 31 G HA3 -0.378 3.584 3.960 0.004 0.000 0.222 31 G C -0.132 174.770 174.900 0.004 0.000 1.311 31 G CA -0.423 44.680 45.100 0.004 0.000 0.915 31 G HN -0.928 7.272 8.290 0.004 0.092 0.528 32 R N 0.452 120.954 120.500 0.004 0.000 2.096 32 R HA -0.179 4.163 4.340 0.003 0.000 0.235 32 R C 0.715 177.017 176.300 0.003 0.000 1.127 32 R CA 2.047 58.149 56.100 0.003 0.000 0.968 32 R CB -0.047 30.255 30.300 0.003 0.000 0.861 32 R HN 0.417 8.690 8.270 0.004 0.000 0.440 33 G N -4.834 103.968 108.800 0.003 0.000 5.070 33 G HA2 0.155 4.117 3.960 0.004 0.000 0.249 33 G HA3 0.155 4.117 3.960 0.003 0.000 0.249 33 G C -0.692 174.210 174.900 0.004 0.000 0.931 33 G CA -0.246 44.856 45.100 0.004 0.000 0.753 33 G HN -0.313 7.966 8.290 0.003 0.014 0.320 34 G N -0.083 108.719 108.800 0.004 0.000 2.253 34 G HA2 -0.329 3.708 3.960 0.004 0.000 0.209 34 G HA3 -0.329 3.633 3.960 0.004 0.000 0.209 34 G C -0.586 174.315 174.900 0.003 0.000 0.997 34 G CA 0.047 45.149 45.100 0.004 0.000 0.640 34 G HN -0.427 7.865 8.290 0.004 0.000 0.496 35 E N 0.880 121.081 120.200 0.003 0.000 2.233 35 E HA -0.314 4.037 4.350 0.002 0.000 0.199 35 E C 1.525 178.127 176.600 0.003 0.000 1.004 35 E CA 2.665 59.066 56.400 0.003 0.000 0.819 35 E CB -0.846 28.855 29.700 0.003 0.000 0.738 35 E HN 0.486 8.779 8.360 0.003 0.069 0.478 36 T N 0.537 115.093 114.554 0.004 0.000 3.009 36 T HA -0.085 4.267 4.350 0.005 0.000 0.258 36 T C 1.404 176.106 174.700 0.004 0.000 1.063 36 T CA 3.032 65.135 62.100 0.004 0.000 1.139 36 T CB 0.051 68.922 68.868 0.005 0.000 0.890 36 T HN -0.438 7.762 8.240 0.004 0.043 0.471 37 I N 2.031 122.603 120.570 0.004 0.000 3.111 37 I HA -0.216 3.957 4.170 0.004 0.000 0.272 37 I C 0.899 177.016 176.117 0.001 0.000 1.268 37 I CA 0.078 61.380 61.300 0.003 0.000 1.467 37 I CB -0.368 37.634 38.000 0.003 0.000 1.087 37 I HN -0.239 7.861 8.210 0.004 0.112 0.467 38 R N -1.105 119.396 120.500 0.001 0.000 2.112 38 R HA -0.225 4.113 4.340 -0.003 0.000 0.216 38 R C 2.044 178.343 176.300 -0.001 0.000 1.080 38 R CA 3.329 59.428 56.100 -0.001 0.000 0.996 38 R CB -0.147 30.152 30.300 -0.001 0.000 0.902 38 R HN 0.277 8.496 8.270 0.002 0.051 0.449 39 S N -0.366 115.334 115.700 0.001 0.000 2.428 39 S HA -0.174 4.296 4.470 -0.000 0.000 0.230 39 S C 1.812 176.413 174.600 0.002 0.000 1.014 39 S CA 2.881 61.082 58.200 0.001 0.000 0.957 39 S CB -0.199 63.003 63.200 0.003 0.000 0.784 39 S HN -0.573 7.738 8.310 0.002 0.000 0.499 40 I N 1.432 122.004 120.570 0.003 0.000 2.277 40 I HA -0.396 3.779 4.170 0.008 0.000 0.243 40 I C 0.821 176.938 176.117 -0.001 0.000 1.094 40 I CA 3.579 64.882 61.300 0.005 0.000 1.393 40 I CB 0.148 38.154 38.000 0.008 0.000 1.078 40 I HN -0.688 7.500 8.210 0.003 0.024 0.417 41 C N -1.372 117.925 119.300 -0.005 0.000 2.411 41 C HA -0.346 4.234 4.460 -0.015 -0.129 0.279 41 C C 1.819 176.801 174.990 -0.013 0.000 1.288 41 C CA 3.667 62.678 59.018 -0.012 0.000 1.764 41 C CB 0.174 27.905 27.740 -0.014 0.000 1.974 41 C HN -0.425 7.803 8.230 -0.003 0.000 0.498 42 K N -0.376 120.019 120.400 -0.009 0.000 2.314 42 K HA -0.098 4.215 4.320 -0.012 0.000 0.198 42 K C 0.697 177.292 176.600 -0.008 0.000 1.045 42 K CA 2.128 58.409 56.287 -0.009 0.000 0.988 42 K CB -0.404 32.092 32.500 -0.007 0.000 0.783 42 K HN -0.531 7.691 8.250 -0.006 0.025 0.484 43 A N 0.096 122.913 122.820 -0.005 0.000 2.021 43 A HA -0.118 4.198 4.320 -0.006 0.000 0.216 43 A C 1.248 178.828 177.584 -0.007 0.000 1.163 43 A CA 1.943 53.977 52.037 -0.005 0.000 0.676 43 A CB 0.168 19.168 19.000 0.000 0.000 0.818 43 A HN -0.235 7.795 8.150 -0.004 0.118 0.453 44 S N -3.955 111.741 115.700 -0.007 0.000 2.545 44 S HA 0.084 4.548 4.470 -0.010 0.000 0.232 44 S C 1.023 175.613 174.600 -0.016 0.000 1.070 44 S CA 0.477 58.672 58.200 -0.009 0.000 0.923 44 S CB 2.125 65.324 63.200 -0.002 0.000 0.806 44 S HN -0.090 8.216 8.310 -0.006 0.000 0.506 45 G N 1.681 110.470 108.800 -0.019 0.000 2.195 45 G HA2 -0.373 3.628 3.960 -0.023 0.000 0.246 45 G HA3 -0.373 3.572 3.960 -0.024 0.000 0.246 45 G C -1.336 173.542 174.900 -0.036 0.000 0.984 45 G CA 0.099 45.184 45.100 -0.025 0.000 0.633 45 G HN -0.100 8.067 8.290 -0.016 0.114 0.525 46 A N 0.790 123.587 122.820 -0.039 0.000 2.331 46 A HA 0.086 4.455 4.320 -0.074 -0.093 0.283 46 A C -0.734 176.810 177.584 -0.067 0.000 1.142 46 A CA -0.797 51.204 52.037 -0.060 0.000 0.812 46 A CB 1.432 20.400 19.000 -0.054 0.000 1.074 46 A HN -0.821 7.237 8.150 -0.029 0.076 0.497 47 K N 2.989 123.329 120.400 -0.101 0.000 2.378 47 K HA 0.024 4.306 4.320 -0.063 0.000 0.288 47 K C -1.048 175.501 176.600 -0.086 0.000 1.057 47 K CA -0.536 55.694 56.287 -0.094 0.000 0.971 47 K CB 0.120 32.545 32.500 -0.126 0.000 0.975 47 K HN -0.046 8.038 8.250 -0.129 0.088 0.475 48 I N 5.776 126.320 120.570 -0.044 0.000 2.404 48 I HA 0.693 5.102 4.170 -0.023 -0.253 0.293 48 I C -0.149 175.967 176.117 -0.002 0.000 0.992 48 I CA -0.963 60.325 61.300 -0.020 0.000 1.149 48 I CB 2.666 40.660 38.000 -0.010 0.000 1.315 48 I HN 0.132 8.321 8.210 -0.035 0.000 0.446 49 T N 6.986 121.551 114.554 0.018 0.000 2.864 49 T HA 0.389 4.751 4.350 0.020 0.000 0.299 49 T C -2.344 172.379 174.700 0.038 0.000 1.166 49 T CA -1.920 60.198 62.100 0.030 0.000 1.007 49 T CB 3.096 71.991 68.868 0.046 0.000 1.219 49 T HN 0.422 8.677 8.240 0.025 0.000 0.506 50 C N 2.223 121.542 119.300 0.032 0.000 2.391 50 C HA 0.643 5.264 4.460 0.030 -0.143 0.339 50 C C -0.035 174.974 174.990 0.031 0.000 1.205 50 C CA -3.095 55.940 59.018 0.029 0.000 1.937 50 C CB 3.636 31.388 27.740 0.019 0.000 2.341 50 C HN 0.332 8.579 8.230 0.028 0.000 0.516 51 D N 4.260 124.677 120.400 0.028 0.000 2.505 51 D HA -0.236 4.420 4.640 0.028 0.000 0.229 51 D C -0.935 175.376 176.300 0.019 0.000 1.215 51 D CA 1.889 55.903 54.000 0.023 0.000 0.880 51 D CB 0.956 41.766 40.800 0.015 0.000 1.228 51 D HN 0.170 8.555 8.370 0.026 0.000 0.497 52 K N 0.136 120.545 120.400 0.016 0.000 2.735 52 K HA 0.100 4.427 4.320 0.012 0.000 0.197 52 K C 0.517 177.121 176.600 0.007 0.000 1.468 52 K CA 0.794 57.089 56.287 0.013 0.000 1.109 52 K CB 0.652 33.162 32.500 0.016 0.000 1.732 52 K HN -0.155 8.103 8.250 0.014 0.000 0.541 53 E N -0.308 119.894 120.200 0.004 0.000 2.208 53 E HA -0.285 4.065 4.350 -0.001 0.000 0.202 53 E C -0.025 176.575 176.600 -0.000 0.000 1.014 53 E CA 1.771 58.170 56.400 -0.001 0.000 0.819 53 E CB 0.148 29.845 29.700 -0.006 0.000 0.735 53 E HN 0.237 8.599 8.360 0.004 0.000 0.469 54 S N -2.772 112.929 115.700 0.001 0.000 2.646 54 S HA 0.036 4.506 4.470 -0.000 0.000 0.276 54 S C 0.906 175.507 174.600 0.003 0.000 1.222 54 S CA -1.073 57.128 58.200 0.001 0.000 1.014 54 S CB 2.044 65.245 63.200 0.001 0.000 0.991 54 S HN -0.570 7.713 8.310 0.003 0.029 0.533 55 E N 1.963 122.164 120.200 0.002 0.000 2.114 55 E HA -0.300 4.051 4.350 0.002 0.000 0.199 55 E C 0.570 177.172 176.600 0.003 0.000 1.008 55 E CA 1.300 57.702 56.400 0.002 0.000 0.810 55 E CB -0.566 29.134 29.700 0.001 0.000 0.739 55 E HN 0.376 8.736 8.360 0.001 0.000 0.456 56 G N 0.683 109.485 108.800 0.004 0.000 2.221 56 G HA2 -0.245 3.718 3.960 0.005 0.000 0.265 56 G HA3 -0.245 3.719 3.960 0.006 0.000 0.265 56 G C 0.040 174.942 174.900 0.004 0.000 1.041 56 G CA 0.500 45.603 45.100 0.005 0.000 0.807 56 G HN 0.133 8.415 8.290 0.003 0.010 0.502 57 T N -0.809 113.747 114.554 0.003 0.000 2.815 57 T HA -0.132 4.220 4.350 0.003 0.000 0.244 57 T C 0.221 174.922 174.700 0.002 0.000 1.040 57 T CA 2.044 64.145 62.100 0.003 0.000 1.176 57 T CB 0.695 69.564 68.868 0.002 0.000 0.880 57 T HN -0.249 7.977 8.240 0.003 0.015 0.414 58 L N -1.462 119.762 121.223 0.002 0.000 3.814 58 L HA 0.103 4.444 4.340 0.002 0.000 0.397 58 L C -0.535 176.335 176.870 0.000 0.000 1.269 58 L CA -0.296 54.545 54.840 0.001 0.000 1.213 58 L CB 0.241 42.300 42.059 0.001 0.000 1.369 58 L HN -0.472 7.759 8.230 0.001 0.000 0.581 59 L N -1.492 119.732 121.223 0.001 0.000 1.988 59 L HA -0.249 4.090 4.340 -0.000 0.000 0.240 59 L C 0.566 177.436 176.870 -0.001 0.000 1.096 59 L CA 2.729 57.569 54.840 -0.000 0.000 0.827 59 L CB -0.634 41.425 42.059 0.000 0.000 0.916 59 L HN -0.419 7.811 8.230 0.001 0.000 0.440 60 L N -7.770 113.453 121.223 -0.000 0.000 2.406 60 L HA 0.164 4.503 4.340 -0.001 0.000 0.228 60 L C -0.846 176.024 176.870 -0.000 0.000 1.081 60 L CA 0.329 55.169 54.840 -0.001 0.000 1.089 60 L CB 2.103 44.161 42.059 -0.001 0.000 2.191 60 L HN -0.347 7.883 8.230 0.000 0.000 0.520 61 S N -2.824 112.876 115.700 0.000 0.000 2.549 61 S HA 0.537 5.086 4.470 0.001 -0.078 0.280 61 S C -0.871 173.730 174.600 0.003 0.000 1.109 61 S CA -1.038 57.162 58.200 0.001 0.000 0.905 61 S CB 2.132 65.332 63.200 0.000 0.000 1.081 61 S HN -0.578 7.732 8.310 0.000 0.000 0.477 62 R N 0.661 121.163 120.500 0.004 0.000 2.691 62 R HA 0.445 4.789 4.340 0.006 0.000 0.259 62 R C -2.010 174.296 176.300 0.009 0.000 1.048 62 R CA -1.920 54.184 56.100 0.006 0.000 1.086 62 R CB 3.947 34.251 30.300 0.007 0.000 1.166 62 R HN 0.603 8.788 8.270 0.003 0.088 0.526 63 L N 0.478 121.709 121.223 0.013 0.000 2.431 63 L HA 0.354 4.813 4.340 0.016 -0.110 0.266 63 L C -2.168 174.717 176.870 0.026 0.000 0.978 63 L CA -0.655 54.196 54.840 0.018 0.000 0.822 63 L CB 3.475 45.544 42.059 0.017 0.000 1.310 63 L HN 0.251 8.489 8.230 0.013 0.000 0.409 64 I N 4.129 124.717 120.570 0.031 0.000 2.648 64 I HA 0.779 5.140 4.170 0.039 -0.168 0.304 64 I C -1.087 175.069 176.117 0.065 0.000 1.009 64 I CA -2.925 58.399 61.300 0.040 0.000 1.114 64 I CB 3.440 41.457 38.000 0.028 0.000 1.293 64 I HN 1.000 9.114 8.210 0.028 0.112 0.449 65 K N 4.166 124.616 120.400 0.083 0.000 2.413 65 K HA 0.463 4.998 4.320 0.171 -0.112 0.257 65 K C -1.376 175.267 176.600 0.072 0.000 0.946 65 K CA -1.098 55.279 56.287 0.150 0.000 0.823 65 K CB 2.710 35.365 32.500 0.257 0.000 1.109 65 K HN 0.744 8.926 8.250 0.065 0.107 0.427 66 I N 6.821 127.418 120.570 0.045 0.000 2.404 66 I HA 0.731 5.089 4.170 -0.078 -0.235 0.293 66 I C -1.234 174.751 176.117 -0.219 0.000 0.992 66 I CA -1.182 60.081 61.300 -0.061 0.000 1.149 66 I CB 2.457 40.446 38.000 -0.018 0.000 1.315 66 I HN 0.944 9.116 8.210 0.109 0.103 0.446 67 S N 3.893 119.391 115.700 -0.337 0.000 2.627 67 S HA 1.060 5.413 4.470 -0.491 -0.178 0.283 67 S C -0.331 174.114 174.600 -0.258 0.000 1.127 67 S CA -2.120 55.779 58.200 -0.502 0.000 0.863 67 S CB 3.834 66.480 63.200 -0.922 0.000 1.121 67 S HN 0.574 8.636 8.310 -0.242 0.103 0.479 68 G N -1.054 107.622 108.800 -0.207 0.000 2.302 68 G HA2 -0.135 3.760 3.960 -0.108 0.000 0.276 68 G HA3 -0.135 3.934 3.960 -0.099 -0.168 0.276 68 G C -2.694 172.164 174.900 -0.070 0.000 1.316 68 G CA 0.083 45.114 45.100 -0.115 0.000 0.988 68 G HN 0.007 8.153 8.290 -0.239 0.000 0.479 69 T N -2.365 112.161 114.554 -0.046 0.000 2.910 69 T HA 0.258 4.775 4.350 -0.022 -0.181 0.293 69 T C 1.591 176.279 174.700 -0.020 0.000 1.015 69 T CA -1.794 60.290 62.100 -0.027 0.000 1.094 69 T CB 2.242 71.098 68.868 -0.021 0.000 0.968 69 T HN 0.157 8.739 8.240 -0.046 -0.369 0.521 70 Q N 4.263 124.057 119.800 -0.010 0.000 2.290 70 Q HA -0.492 3.848 4.340 -0.001 0.000 0.211 70 Q C 1.595 177.591 176.000 -0.005 0.000 0.991 70 Q CA 4.019 59.820 55.803 -0.003 0.000 0.893 70 Q CB -0.317 28.422 28.738 0.002 0.000 0.913 70 Q HN 0.200 8.466 8.270 -0.007 0.000 0.428 71 K N -3.147 117.247 120.400 -0.010 0.000 2.031 71 K HA -0.215 4.099 4.320 -0.009 0.000 0.205 71 K C 2.686 179.278 176.600 -0.013 0.000 1.049 71 K CA 2.507 58.787 56.287 -0.011 0.000 0.939 71 K CB -0.698 31.794 32.500 -0.013 0.000 0.717 71 K HN 0.227 8.414 8.250 -0.011 0.057 0.438 72 E N -0.007 120.182 120.200 -0.018 0.000 2.022 72 E HA -0.146 4.275 4.350 -0.016 -0.080 0.190 72 E C 2.354 178.945 176.600 -0.016 0.000 0.973 72 E CA 2.484 58.872 56.400 -0.020 0.000 0.816 72 E CB 0.062 29.743 29.700 -0.031 0.000 0.781 72 E HN 0.084 8.338 8.360 -0.021 0.094 0.456 73 V N -0.715 119.183 119.914 -0.027 0.000 2.418 73 V HA -0.453 3.648 4.120 -0.032 0.000 0.258 73 V C 1.694 177.790 176.094 0.003 0.000 1.088 73 V CA 3.727 66.014 62.300 -0.022 0.000 1.091 73 V CB -1.185 30.623 31.823 -0.025 0.000 0.669 73 V HN -0.325 7.843 8.190 -0.036 0.000 0.461 74 A N -2.340 120.484 122.820 0.008 0.000 1.911 74 A HA -0.191 4.147 4.320 0.030 0.000 0.212 74 A C 1.361 178.967 177.584 0.037 0.000 1.189 74 A CA 2.374 54.425 52.037 0.023 0.000 0.639 74 A CB -0.579 18.431 19.000 0.016 0.000 0.839 74 A HN -0.622 7.483 8.150 -0.000 0.045 0.449 75 A N -0.466 122.366 122.820 0.020 0.000 1.854 75 A HA -0.347 3.985 4.320 0.019 0.000 0.214 75 A C 1.648 179.263 177.584 0.052 0.000 1.192 75 A CA 2.723 54.773 52.037 0.021 0.000 0.611 75 A CB -0.638 18.357 19.000 -0.007 0.000 0.832 75 A HN -0.321 7.746 8.150 0.006 0.087 0.442 76 A N -1.916 120.921 122.820 0.029 0.000 1.917 76 A HA -0.418 3.920 4.320 0.031 0.000 0.219 76 A C 1.519 179.132 177.584 0.047 0.000 1.182 76 A CA 3.286 55.340 52.037 0.029 0.000 0.633 76 A CB -0.872 18.129 19.000 0.003 0.000 0.819 76 A HN 0.417 8.460 8.150 0.012 0.115 0.448 77 K N -2.546 117.881 120.400 0.046 0.000 2.113 77 K HA -0.401 3.934 4.320 0.025 0.000 0.208 77 K C 2.235 178.867 176.600 0.054 0.000 1.047 77 K CA 3.368 59.680 56.287 0.042 0.000 0.928 77 K CB -0.108 32.416 32.500 0.039 0.000 0.716 77 K HN -0.310 7.957 8.250 0.038 0.005 0.446 78 H N -0.192 118.878 119.070 -0.001 0.000 2.333 78 H HA -0.205 4.352 4.556 0.001 0.000 0.302 78 H C 2.125 177.453 175.328 -0.001 0.000 1.075 78 H CA 3.692 59.739 56.048 -0.000 0.000 1.348 78 H CB 0.281 30.042 29.762 -0.001 0.000 1.393 78 H HN -0.505 7.749 8.280 0.178 0.133 0.509 79 L N -0.822 120.507 121.223 0.177 0.000 1.989 79 L HA -0.395 4.195 4.340 0.148 -0.162 0.211 79 L C 2.415 179.307 176.870 0.037 0.000 1.071 79 L CA 3.148 58.051 54.840 0.106 0.000 0.749 79 L CB -0.258 41.843 42.059 0.070 0.000 0.890 79 L HN -0.661 7.676 8.230 0.178 0.000 0.431 80 I N -2.116 118.467 120.570 0.022 0.000 2.185 80 I HA -0.580 3.593 4.170 0.006 0.000 0.246 80 I C 2.291 178.397 176.117 -0.017 0.000 1.088 80 I CA 4.507 65.808 61.300 0.003 0.000 1.347 80 I CB -0.388 37.614 38.000 0.004 0.000 1.041 80 I HN -0.233 7.997 8.210 0.033 0.000 0.415 81 L N -2.214 118.980 121.223 -0.048 0.000 2.056 81 L HA -0.439 3.867 4.340 -0.056 0.000 0.207 81 L C 1.801 178.627 176.870 -0.074 0.000 1.078 81 L CA 3.173 57.965 54.840 -0.081 0.000 0.749 81 L CB -0.450 41.516 42.059 -0.156 0.000 0.901 81 L HN -0.844 7.260 8.230 -0.049 0.096 0.433 82 E N -2.546 117.613 120.200 -0.068 0.000 2.233 82 E HA -0.436 3.888 4.350 -0.043 0.000 0.199 82 E C 2.466 179.059 176.600 -0.011 0.000 1.004 82 E CA 3.138 59.523 56.400 -0.026 0.000 0.819 82 E CB -0.521 29.199 29.700 0.033 0.000 0.738 82 E HN -0.215 8.019 8.360 -0.072 0.083 0.478 83 K N -2.058 118.336 120.400 -0.010 0.000 2.202 83 K HA -0.085 4.235 4.320 -0.000 0.000 0.201 83 K C 1.714 178.308 176.600 -0.009 0.000 1.051 83 K CA 2.098 58.382 56.287 -0.004 0.000 0.977 83 K CB -0.024 32.476 32.500 0.000 0.000 0.792 83 K HN -0.779 7.304 8.250 -0.013 0.159 0.469 84 V N 0.556 120.461 119.914 -0.016 0.000 2.332 84 V HA -0.500 3.614 4.120 -0.010 0.000 0.248 84 V C 1.935 178.020 176.094 -0.016 0.000 1.055 84 V CA 4.271 66.562 62.300 -0.016 0.000 1.038 84 V CB -0.625 31.185 31.823 -0.022 0.000 0.651 84 V HN -0.571 7.516 8.190 -0.021 0.091 0.450 85 S N -1.390 114.296 115.700 -0.022 0.000 2.387 85 S HA -0.354 4.106 4.470 -0.017 0.000 0.226 85 S C 1.553 176.148 174.600 -0.009 0.000 1.026 85 S CA 4.278 62.467 58.200 -0.018 0.000 0.972 85 S CB -0.049 63.136 63.200 -0.026 0.000 0.814 85 S HN 0.081 8.364 8.310 -0.029 0.010 0.477 86 E N 1.517 121.713 120.200 -0.006 0.000 2.023 86 E HA -0.411 3.940 4.350 0.001 0.000 0.196 86 E C 1.645 178.246 176.600 0.001 0.000 1.003 86 E CA 3.673 60.072 56.400 -0.000 0.000 0.809 86 E CB -0.270 29.431 29.700 0.002 0.000 0.755 86 E HN -0.654 7.612 8.360 -0.009 0.089 0.449 87 D N -1.467 118.933 120.400 0.000 0.000 2.178 87 D HA -0.249 4.394 4.640 0.004 0.000 0.201 87 D C 2.237 178.538 176.300 0.002 0.000 0.980 87 D CA 3.375 57.376 54.000 0.002 0.000 0.842 87 D CB 0.154 40.955 40.800 0.001 0.000 0.948 87 D HN -0.486 7.883 8.370 -0.002 0.000 0.472 88 E N 0.071 120.270 120.200 -0.001 0.000 2.097 88 E HA -0.328 4.021 4.350 -0.001 0.000 0.196 88 E C 1.703 178.305 176.600 0.003 0.000 1.000 88 E CA 2.748 59.147 56.400 -0.001 0.000 0.804 88 E CB -0.093 29.605 29.700 -0.005 0.000 0.740 88 E HN -0.568 7.697 8.360 -0.003 0.093 0.454 89 E N -2.535 117.667 120.200 0.004 0.000 2.102 89 E HA -0.086 4.270 4.350 0.010 0.000 0.190 89 E C 2.361 178.969 176.600 0.013 0.000 0.971 89 E CA 1.759 58.165 56.400 0.009 0.000 0.821 89 E CB 1.015 30.719 29.700 0.008 0.000 0.777 89 E HN -0.751 7.603 8.360 0.002 0.008 0.460 90 L N -0.203 121.027 121.223 0.011 0.000 2.089 90 L HA -0.376 3.972 4.340 0.014 0.000 0.213 90 L C 1.972 178.852 176.870 0.017 0.000 1.079 90 L CA 3.665 58.513 54.840 0.013 0.000 0.758 90 L CB -0.357 41.707 42.059 0.010 0.000 0.891 90 L HN 0.345 8.475 8.230 0.008 0.105 0.433 91 R N -3.342 117.166 120.500 0.013 0.000 2.193 91 R HA -0.191 4.158 4.340 0.015 0.000 0.213 91 R C 2.424 178.735 176.300 0.018 0.000 1.055 91 R CA 2.732 58.840 56.100 0.013 0.000 0.995 91 R CB -0.091 30.212 30.300 0.006 0.000 0.893 91 R HN -0.051 8.208 8.270 0.010 0.017 0.459 92 K N -0.019 120.395 120.400 0.022 0.000 2.211 92 K HA -0.129 4.204 4.320 0.022 0.000 0.201 92 K C 2.420 179.057 176.600 0.061 0.000 1.052 92 K CA 2.458 58.764 56.287 0.031 0.000 0.973 92 K CB 0.048 32.562 32.500 0.024 0.000 0.766 92 K HN 0.058 8.131 8.250 0.019 0.187 0.466 93 R N -2.466 118.065 120.500 0.052 0.000 2.189 93 R HA -0.171 4.206 4.340 0.061 0.000 0.223 93 R C 1.886 178.238 176.300 0.086 0.000 1.092 93 R CA 3.191 59.325 56.100 0.057 0.000 0.989 93 R CB -0.105 30.213 30.300 0.030 0.000 0.876 93 R HN 0.362 8.654 8.270 0.036 0.000 0.457 94 I N -3.036 117.588 120.570 0.090 0.000 2.731 94 I HA -0.065 4.173 4.170 0.114 0.000 0.260 94 I C 0.591 176.821 176.117 0.188 0.000 1.138 94 I CA 1.423 62.791 61.300 0.114 0.000 1.461 94 I CB 0.357 38.393 38.000 0.061 0.000 1.128 94 I HN -0.571 7.642 8.210 0.065 0.035 0.438 95 A N -0.697 122.179 122.820 0.094 0.000 1.861 95 A HA -0.061 4.209 4.320 -0.084 0.000 0.212 95 A C -0.367 177.047 177.584 -0.284 0.000 1.199 95 A CA 0.982 52.987 52.037 -0.054 0.000 0.613 95 A CB 0.849 19.813 19.000 -0.061 0.000 0.846 95 A HN -0.589 7.603 8.150 0.070 0.000 0.446 96 H N -2.942 116.128 119.070 -0.001 0.000 2.686 96 H HA -0.303 4.281 4.556 -0.001 -0.028 0.294 96 H C -1.074 174.254 175.328 -0.001 0.000 0.852 96 H CA -0.361 55.687 56.048 -0.001 0.000 0.949 96 H CB -2.813 26.949 29.762 -0.000 0.000 1.575 96 H HN -0.135 8.085 8.280 0.097 0.119 0.310 97 S N 6.313 121.975 115.700 -0.064 0.000 2.921 97 S HA 0.025 4.404 4.470 -0.150 0.000 0.244 97 S C -0.231 174.365 174.600 -0.007 0.000 1.291 97 S CA -0.321 57.831 58.200 -0.079 0.000 1.010 97 S CB -1.048 62.113 63.200 -0.065 0.000 1.255 97 S HN 0.160 8.464 8.310 -0.010 0.000 0.492 98 A N 2.774 125.613 122.820 0.032 0.000 2.704 98 A HA -0.274 4.087 4.320 0.068 0.000 0.299 98 A C -1.086 176.522 177.584 0.039 0.000 1.507 98 A CA 1.348 53.412 52.037 0.044 0.000 0.776 98 A CB -0.990 18.022 19.000 0.020 0.000 1.027 98 A HN 0.202 8.381 8.150 0.048 0.000 0.475 99 S N -2.405 113.328 115.700 0.055 0.000 2.643 99 S HA 0.090 4.579 4.470 0.031 0.000 0.270 99 S C -1.153 173.476 174.600 0.049 0.000 1.166 99 S CA -0.571 57.653 58.200 0.040 0.000 0.815 99 S CB 1.779 64.995 63.200 0.027 0.000 1.139 99 S HN -0.214 8.138 8.310 0.085 0.009 0.472 100 G N 0.983 109.803 108.800 0.032 0.000 2.329 100 G HA2 -0.008 3.968 3.960 0.027 0.000 0.234 100 G HA3 -0.008 3.971 3.960 0.032 0.000 0.234 100 G C -2.306 172.604 174.900 0.016 0.000 2.693 100 G CA -0.553 44.563 45.100 0.028 0.000 1.036 100 G HN 0.134 8.439 8.290 0.025 0.000 0.602 101 P HA 0.045 4.470 4.420 0.008 0.000 0.264 101 P C -1.037 176.267 177.300 0.006 0.000 1.537 101 P CA -0.299 62.806 63.100 0.009 0.000 1.189 101 P CB -0.329 31.375 31.700 0.008 0.000 1.687 102 S N 5.753 121.456 115.700 0.004 0.000 2.269 102 S HA 0.266 4.737 4.470 0.003 0.000 0.194 102 S C -0.388 174.212 174.600 0.001 0.000 1.547 102 S CA -0.164 58.037 58.200 0.002 0.000 1.186 102 S CB 0.402 63.602 63.200 -0.000 0.000 1.069 102 S HN -0.036 8.276 8.310 0.004 0.000 0.473 103 S N 2.042 117.743 115.700 0.001 0.000 2.670 103 S HA 0.148 4.618 4.470 -0.000 0.000 0.241 103 S C 0.514 175.115 174.600 0.001 0.000 1.077 103 S CA 0.434 58.635 58.200 0.001 0.000 0.899 103 S CB 0.936 64.137 63.200 0.001 0.000 0.835 103 S HN 0.371 8.683 8.310 0.002 0.000 0.481 104 G N 0.000 108.801 108.800 0.002 0.000 5.446 104 G HA2 0.000 nan 3.960 nan 0.000 0.244 104 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 104 G CA 0.000 45.101 45.100 0.002 0.000 0.502 104 G HN 0.000 8.291 8.290 0.002 0.000 0.925