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 2exg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSLRKEP EIITVTLKKQ NGMGLSIVAA KGAGQDKLGI YVKSVVKGGA DATA SEQUENCE ADVDGRLAAG DQLLSVDGRS LVGLSQERAA ELMTRTSSVV TLEVAKQGAI DATA SEQUENCE Y 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 3.957 3.960 -0.006 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 P HA 0.724 5.142 4.420 -0.004 0.000 0.274 2 P C -1.680 175.617 177.300 -0.005 0.000 1.256 2 P CA -0.489 62.608 63.100 -0.004 0.000 0.795 2 P CB 1.564 33.261 31.700 -0.004 0.000 1.038 3 L N -4.869 116.351 121.223 -0.004 0.000 2.472 3 L HA 0.425 4.762 4.340 -0.005 0.000 0.260 3 L C -0.732 176.136 176.870 -0.004 0.000 0.963 3 L CA -0.633 54.204 54.840 -0.005 0.000 0.829 3 L CB 2.090 44.146 42.059 -0.005 0.000 1.348 3 L HN -0.147 8.081 8.230 -0.004 0.000 0.408 4 G N 2.344 111.142 108.800 -0.004 0.000 3.107 4 G HA2 0.067 4.025 3.960 -0.003 0.000 0.155 4 G HA3 0.067 4.099 3.960 -0.003 -0.074 0.155 4 G C -0.748 174.150 174.900 -0.003 0.000 1.875 4 G CA 0.669 45.767 45.100 -0.003 0.000 1.004 4 G HN 0.423 8.956 8.290 -0.005 -0.246 0.480 5 S N -3.078 112.621 115.700 -0.003 0.000 4.696 5 S HA 0.098 4.567 4.470 -0.002 0.000 0.185 5 S C -1.709 172.890 174.600 -0.002 0.000 1.139 5 S CA 0.230 58.429 58.200 -0.002 0.000 1.227 5 S CB 0.723 63.922 63.200 -0.002 0.000 1.682 5 S HN 0.104 8.413 8.310 -0.003 0.000 0.551 6 L N -2.684 118.538 121.223 -0.002 0.000 2.705 6 L HA 0.438 4.777 4.340 -0.002 0.000 0.260 6 L C -2.019 174.851 176.870 -0.001 0.000 0.921 6 L CA 1.053 55.892 54.840 -0.001 0.000 0.948 6 L CB 1.010 43.068 42.059 -0.001 0.000 1.427 6 L HN -0.606 7.623 8.230 -0.001 0.000 0.432 7 R N 2.307 122.807 120.500 -0.001 0.000 2.690 7 R HA 0.065 4.406 4.340 0.001 0.000 0.269 7 R C -0.634 175.667 176.300 0.001 0.000 1.037 7 R CA -0.286 55.814 56.100 0.000 0.000 0.877 7 R CB 2.727 33.027 30.300 0.000 0.000 1.255 7 R HN -0.005 8.264 8.270 -0.001 0.000 0.467 8 K N 3.048 123.449 120.400 0.002 0.000 2.502 8 K HA 0.072 4.394 4.320 0.003 0.000 0.244 8 K C -1.434 175.168 176.600 0.003 0.000 1.249 8 K CA -0.012 56.276 56.287 0.003 0.000 1.193 8 K CB -0.768 31.734 32.500 0.004 0.000 1.674 8 K HN 0.149 8.400 8.250 0.002 0.000 0.302 9 E N -0.103 120.098 120.200 0.002 0.000 2.449 9 E HA 0.382 4.734 4.350 0.004 0.000 0.278 9 E C -2.515 174.085 176.600 -0.001 0.000 0.992 9 E CA -3.157 53.244 56.400 0.002 0.000 0.807 9 E CB 1.602 31.303 29.700 0.001 0.000 1.350 9 E HN -0.617 7.694 8.360 0.001 0.049 0.462 10 P HA 0.190 4.760 4.420 -0.007 -0.155 0.281 10 P C -1.583 175.712 177.300 -0.008 0.000 1.286 10 P CA -0.228 62.869 63.100 -0.006 0.000 0.772 10 P CB 0.636 32.333 31.700 -0.005 0.000 0.862 11 E N 3.538 123.732 120.200 -0.011 0.000 2.432 11 E HA 0.211 4.555 4.350 -0.011 0.000 0.279 11 E C -2.240 174.352 176.600 -0.014 0.000 1.099 11 E CA -1.265 55.128 56.400 -0.011 0.000 0.859 11 E CB 3.262 32.957 29.700 -0.008 0.000 1.402 11 E HN 0.234 8.587 8.360 -0.013 0.000 0.451 12 I N 1.583 122.145 120.570 -0.013 0.000 2.775 12 I HA -0.074 4.249 4.170 -0.016 -0.162 0.290 12 I C -1.390 174.721 176.117 -0.011 0.000 1.203 12 I CA 1.397 62.689 61.300 -0.013 0.000 1.433 12 I CB 0.324 38.317 38.000 -0.011 0.000 1.354 12 I HN 0.248 8.451 8.210 -0.011 0.000 0.579 13 I N 6.142 126.705 120.570 -0.012 0.000 2.730 13 I HA 0.298 4.463 4.170 -0.008 0.000 0.298 13 I C -2.294 173.818 176.117 -0.009 0.000 1.089 13 I CA -1.138 60.156 61.300 -0.009 0.000 1.041 13 I CB 4.474 42.468 38.000 -0.009 0.000 1.235 13 I HN 0.481 8.567 8.210 -0.014 0.116 0.423 14 T N 4.250 118.799 114.554 -0.007 0.000 2.893 14 T HA 0.793 5.321 4.350 -0.008 -0.182 0.293 14 T C -0.517 174.180 174.700 -0.005 0.000 1.027 14 T CA -1.656 60.440 62.100 -0.007 0.000 0.988 14 T CB 1.706 70.571 68.868 -0.006 0.000 1.043 14 T HN 0.269 8.505 8.240 -0.006 0.000 0.461 15 V N 7.958 127.869 119.914 -0.005 0.000 2.439 15 V HA 0.415 4.532 4.120 -0.004 0.000 0.277 15 V C -1.114 174.977 176.094 -0.004 0.000 1.008 15 V CA -1.463 60.834 62.300 -0.004 0.000 0.846 15 V CB 0.937 32.758 31.823 -0.005 0.000 1.031 15 V HN 0.997 9.075 8.190 -0.006 0.108 0.441 16 T N 2.210 116.762 114.554 -0.003 0.000 2.899 16 T HA 0.063 4.526 4.350 -0.003 -0.116 0.295 16 T C 1.170 175.869 174.700 -0.002 0.000 1.033 16 T CA -1.082 61.016 62.100 -0.003 0.000 1.084 16 T CB 0.977 69.844 68.868 -0.002 0.000 0.979 16 T HN 0.283 8.521 8.240 -0.003 0.000 0.532 17 L N 3.304 124.526 121.223 -0.002 0.000 2.919 17 L HA 0.092 4.431 4.340 -0.002 0.000 0.242 17 L C 0.445 177.314 176.870 -0.001 0.000 1.366 17 L CA -0.894 53.945 54.840 -0.002 0.000 1.212 17 L CB -3.227 38.831 42.059 -0.002 0.000 1.604 17 L HN 0.539 8.768 8.230 -0.002 0.000 0.433 18 K N 2.424 122.823 120.400 -0.001 0.000 2.163 18 K HA -0.378 3.941 4.320 -0.001 0.000 0.210 18 K C 0.243 176.843 176.600 -0.001 0.000 1.048 18 K CA 2.671 58.958 56.287 -0.001 0.000 0.928 18 K CB -0.075 32.425 32.500 -0.001 0.000 0.716 18 K HN -0.286 7.860 8.250 -0.002 0.103 0.459 19 K N -4.333 116.066 120.400 -0.001 0.000 2.619 19 K HA 0.141 4.461 4.320 -0.000 0.000 0.201 19 K C -0.577 176.023 176.600 -0.000 0.000 1.090 19 K CA -0.631 55.656 56.287 -0.000 0.000 1.063 19 K CB -0.288 32.212 32.500 -0.000 0.000 0.810 19 K HN -0.450 7.757 8.250 -0.001 0.042 0.506 20 Q N -3.996 115.803 119.800 -0.001 0.000 2.103 20 Q HA -0.470 3.869 4.340 -0.001 0.000 0.178 20 Q C 0.276 176.276 176.000 -0.001 0.000 0.636 20 Q CA 2.614 58.416 55.803 -0.001 0.000 1.501 20 Q CB -1.756 26.982 28.738 -0.001 0.000 1.759 20 Q HN 0.560 8.732 8.270 -0.001 0.097 0.742 21 N N 1.261 119.961 118.700 -0.000 0.000 2.926 21 N HA -0.174 4.566 4.740 -0.000 0.000 0.284 21 N C -0.172 175.338 175.510 -0.000 0.000 1.303 21 N CA -0.558 52.492 53.050 -0.000 0.000 1.062 21 N CB -0.609 37.878 38.487 0.000 0.000 1.389 21 N HN -0.276 7.979 8.380 -0.000 0.125 0.538 22 G N -0.529 108.270 108.800 -0.001 0.000 2.894 22 G HA2 -0.425 3.534 3.960 -0.001 0.000 0.247 22 G HA3 -0.425 3.534 3.960 -0.001 0.000 0.247 22 G C 0.094 174.994 174.900 -0.001 0.000 1.442 22 G CA -0.046 45.054 45.100 -0.001 0.000 0.897 22 G HN -0.181 8.018 8.290 -0.001 0.090 0.550 23 M N 1.754 121.353 119.600 -0.001 0.000 2.123 23 M HA -0.291 4.188 4.480 -0.002 0.000 0.263 23 M C 0.936 177.235 176.300 -0.001 0.000 1.069 23 M CA 3.381 58.680 55.300 -0.002 0.000 1.133 23 M CB 0.672 33.271 32.600 -0.002 0.000 1.356 23 M HN 0.315 8.604 8.290 -0.001 0.000 0.415 24 G N -2.173 106.626 108.800 -0.001 0.000 2.385 24 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.294 24 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.294 24 G C -1.497 173.402 174.900 -0.001 0.000 1.070 24 G CA 0.243 45.343 45.100 -0.001 0.000 1.172 24 G HN -0.030 8.259 8.290 -0.001 0.000 0.516 25 L N -1.540 119.682 121.223 -0.001 0.000 2.277 25 L HA 0.263 4.602 4.340 -0.001 0.000 0.254 25 L C -1.254 175.617 176.870 0.001 0.000 1.044 25 L CA -1.851 52.988 54.840 -0.001 0.000 0.842 25 L CB 4.038 46.096 42.059 -0.001 0.000 1.422 25 L HN -0.496 7.733 8.230 -0.000 0.000 0.422 26 S N 0.531 116.233 115.700 0.003 0.000 2.677 26 S HA 0.398 4.872 4.470 0.007 0.000 0.283 26 S C -1.740 172.869 174.600 0.015 0.000 1.159 26 S CA -1.018 57.186 58.200 0.007 0.000 1.001 26 S CB 1.101 64.302 63.200 0.003 0.000 1.032 26 S HN 0.543 8.854 8.310 0.003 0.000 0.487 27 I N 0.810 121.392 120.570 0.019 0.000 2.828 27 I HA 0.980 5.362 4.170 0.047 -0.184 0.302 27 I C -1.767 174.374 176.117 0.041 0.000 1.101 27 I CA -2.379 58.940 61.300 0.032 0.000 1.031 27 I CB 3.955 41.964 38.000 0.016 0.000 1.231 27 I HN 0.147 8.366 8.210 0.015 0.000 0.427 28 V N 3.444 123.401 119.914 0.071 0.000 2.623 28 V HA 0.314 4.466 4.120 0.053 0.000 0.304 28 V C -1.571 174.587 176.094 0.107 0.000 1.054 28 V CA -1.240 61.109 62.300 0.082 0.000 0.882 28 V CB 4.246 36.121 31.823 0.087 0.000 1.002 28 V HN 0.569 8.817 8.190 0.096 0.000 0.424 29 A N 6.501 129.361 122.820 0.066 0.000 2.264 29 A HA 0.784 5.262 4.320 0.053 -0.125 0.304 29 A C -1.605 176.029 177.584 0.083 0.000 1.100 29 A CA -1.572 50.500 52.037 0.058 0.000 0.839 29 A CB 1.929 20.939 19.000 0.018 0.000 1.121 29 A HN 0.314 8.494 8.150 0.050 0.000 0.496 30 A N -1.031 121.839 122.820 0.083 0.000 2.387 30 A HA 0.539 4.895 4.320 0.060 0.000 0.298 30 A C -1.979 175.630 177.584 0.041 0.000 1.165 30 A CA -1.351 50.729 52.037 0.072 0.000 0.814 30 A CB 2.824 21.889 19.000 0.110 0.000 1.357 30 A HN 0.678 8.769 8.150 0.064 0.097 0.443 31 K N -1.723 118.697 120.400 0.033 0.000 2.395 31 K HA 0.440 4.770 4.320 0.017 0.000 0.245 31 K C 0.687 177.300 176.600 0.021 0.000 1.017 31 K CA -1.257 55.043 56.287 0.022 0.000 0.852 31 K CB 4.026 36.535 32.500 0.016 0.000 1.311 31 K HN 0.238 8.509 8.250 0.036 0.000 0.452 32 G N -0.364 108.446 108.800 0.015 0.000 3.471 32 G HA2 0.082 4.052 3.960 0.017 0.000 0.254 32 G HA3 0.082 4.049 3.960 0.011 0.000 0.254 32 G C -1.447 173.460 174.900 0.012 0.000 1.199 32 G CA -0.198 44.910 45.100 0.014 0.000 1.683 32 G HN 0.509 8.806 8.290 0.012 0.000 0.625 33 A N -0.091 122.736 122.820 0.013 0.000 2.459 33 A HA 0.357 4.682 4.320 0.009 0.000 0.296 33 A C 0.501 178.091 177.584 0.010 0.000 1.039 33 A CA -0.121 51.922 52.037 0.010 0.000 0.698 33 A CB 1.369 20.374 19.000 0.009 0.000 1.261 33 A HN -0.732 7.357 8.150 0.016 0.069 0.405 34 G N 3.683 112.488 108.800 0.008 0.000 2.562 34 G HA2 -0.386 3.577 3.960 0.006 0.000 0.241 34 G HA3 -0.386 3.578 3.960 0.007 0.000 0.241 34 G C -0.250 174.655 174.900 0.008 0.000 1.120 34 G CA 1.767 46.871 45.100 0.007 0.000 0.673 34 G HN 0.602 8.896 8.290 0.007 0.000 0.519 35 Q N -0.582 119.224 119.800 0.010 0.000 2.451 35 Q HA 0.190 4.535 4.340 0.009 0.000 0.281 35 Q C -1.546 174.463 176.000 0.015 0.000 1.099 35 Q CA -1.442 54.368 55.803 0.011 0.000 0.806 35 Q CB 2.573 31.317 28.738 0.011 0.000 1.419 35 Q HN -0.500 7.662 8.270 0.012 0.116 0.427 36 D N -0.589 119.820 120.400 0.014 0.000 2.338 36 D HA -0.117 4.532 4.640 0.014 0.000 0.239 36 D C -0.228 176.085 176.300 0.022 0.000 1.095 36 D CA 1.511 55.520 54.000 0.015 0.000 0.888 36 D CB -0.360 40.447 40.800 0.013 0.000 0.899 36 D HN 0.353 8.730 8.370 0.012 0.000 0.525 37 K N -2.139 118.279 120.400 0.029 0.000 2.240 37 K HA -0.054 4.290 4.320 0.040 0.000 0.202 37 K C 0.249 176.882 176.600 0.054 0.000 1.053 37 K CA -0.082 56.231 56.287 0.044 0.000 0.973 37 K CB 0.952 33.482 32.500 0.050 0.000 0.924 37 K HN -0.838 7.321 8.250 0.027 0.107 0.477 38 L N -2.752 118.501 121.223 0.050 0.000 0.664 38 L HA -0.402 3.961 4.340 0.039 0.000 0.356 38 L C -0.413 176.496 176.870 0.065 0.000 1.055 38 L CA 1.410 56.276 54.840 0.043 0.000 1.223 38 L CB 0.077 42.148 42.059 0.021 0.000 0.112 38 L HN -0.536 7.721 8.230 0.044 0.000 0.104 39 G N -2.893 105.916 108.800 0.013 0.000 2.353 39 G HA2 -0.123 3.765 3.960 -0.120 0.000 0.615 39 G HA3 -0.123 3.799 3.960 -0.064 0.000 0.615 39 G C -2.720 172.092 174.900 -0.146 0.000 1.280 39 G CA -0.494 44.558 45.100 -0.080 0.000 1.000 39 G HN -0.075 8.214 8.290 -0.002 0.000 0.516 40 I N -2.250 118.064 120.570 -0.426 0.000 2.827 40 I HA 0.648 4.909 4.170 -0.119 -0.162 0.298 40 I C -1.525 174.143 176.117 -0.749 0.000 1.235 40 I CA -1.429 59.663 61.300 -0.347 0.000 1.021 40 I CB 4.271 42.161 38.000 -0.183 0.000 1.259 40 I HN -0.063 7.748 8.210 -0.665 0.000 0.427 41 Y N 0.715 121.009 120.300 -0.010 0.000 2.479 41 Y HA 0.254 4.974 4.550 -0.012 -0.177 0.338 41 Y C -0.580 175.311 175.900 -0.014 0.000 1.055 41 Y CA -1.215 56.878 58.100 -0.012 0.000 1.023 41 Y CB 4.093 42.545 38.460 -0.013 0.000 1.287 41 Y HN 0.831 9.146 8.280 0.058 0.000 0.447 42 V N 4.237 124.212 119.914 0.101 0.000 2.377 42 V HA -0.113 4.173 4.120 0.043 -0.140 0.254 42 V C 0.232 176.368 176.094 0.069 0.000 1.060 42 V CA 1.135 63.472 62.300 0.061 0.000 1.068 42 V CB -1.252 30.590 31.823 0.030 0.000 1.113 42 V HN 0.939 9.068 8.190 0.088 0.114 0.484 43 K N 8.066 128.499 120.400 0.055 0.000 2.097 43 K HA -0.318 4.014 4.320 0.019 0.000 0.206 43 K C -0.595 176.001 176.600 -0.007 0.000 1.049 43 K CA 2.453 58.754 56.287 0.022 0.000 0.933 43 K CB 0.449 32.959 32.500 0.017 0.000 0.717 43 K HN 0.346 8.539 8.250 0.053 0.089 0.442 44 S N -7.512 108.186 115.700 -0.004 0.000 2.643 44 S HA 0.125 4.581 4.470 -0.023 0.000 0.266 44 S C -1.855 172.740 174.600 -0.008 0.000 1.130 44 S CA -0.738 57.453 58.200 -0.016 0.000 0.817 44 S CB 1.970 65.154 63.200 -0.026 0.000 1.107 44 S HN -0.609 7.705 8.310 0.006 0.000 0.471 45 V N -2.975 116.932 119.914 -0.011 0.000 3.319 45 V HA -0.096 4.021 4.120 -0.005 0.000 0.303 45 V C -0.402 175.688 176.094 -0.007 0.000 1.094 45 V CA 0.276 62.572 62.300 -0.008 0.000 1.106 45 V CB 0.823 32.642 31.823 -0.008 0.000 1.099 45 V HN 0.102 8.282 8.190 -0.017 0.000 0.476 46 V N -1.043 118.868 119.914 -0.004 0.000 3.376 46 V HA 0.035 4.153 4.120 -0.004 0.000 0.313 46 V C -0.741 175.352 176.094 -0.002 0.000 1.393 46 V CA -1.360 60.938 62.300 -0.003 0.000 1.125 46 V CB -0.043 31.779 31.823 -0.001 0.000 1.037 46 V HN 0.196 8.306 8.190 -0.003 0.078 0.440 47 K N -0.616 119.782 120.400 -0.002 0.000 3.071 47 K HA -0.366 4.058 4.320 -0.001 -0.104 0.265 47 K C -0.706 175.894 176.600 0.000 0.000 1.060 47 K CA 0.801 57.088 56.287 -0.001 0.000 0.767 47 K CB -2.178 30.322 32.500 -0.000 0.000 1.241 47 K HN -0.492 7.827 8.250 -0.004 -0.072 0.486 48 G N -3.533 105.267 108.800 0.000 0.000 4.783 48 G HA2 -0.013 3.947 3.960 0.001 0.000 0.225 48 G HA3 -0.013 3.947 3.960 0.001 0.000 0.225 48 G C -1.685 173.216 174.900 0.000 0.000 1.572 48 G CA 0.020 45.120 45.100 0.001 0.000 1.037 48 G HN -0.272 8.278 8.290 -0.001 -0.260 0.487 49 G N -1.187 107.613 108.800 -0.000 0.000 2.695 49 G HA2 0.452 4.412 3.960 -0.000 0.000 0.290 49 G HA3 0.452 4.544 3.960 -0.001 -0.133 0.290 49 G C -1.788 173.111 174.900 -0.001 0.000 1.410 49 G CA -0.440 44.660 45.100 -0.000 0.000 0.844 49 G HN -0.385 8.283 8.290 -0.000 -0.377 0.478 50 A N 0.188 123.008 122.820 -0.001 0.000 1.930 50 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 50 A C 1.193 178.776 177.584 -0.001 0.000 1.175 50 A CA 3.402 55.439 52.037 -0.001 0.000 0.627 50 A CB 0.269 19.268 19.000 -0.001 0.000 0.815 50 A HN 0.535 8.684 8.150 -0.001 0.000 0.443 51 A N -2.437 120.382 122.820 -0.002 0.000 2.021 51 A HA -0.139 4.180 4.320 -0.002 0.000 0.216 51 A C 0.928 178.511 177.584 -0.002 0.000 1.163 51 A CA 1.768 53.804 52.037 -0.002 0.000 0.676 51 A CB -0.038 18.960 19.000 -0.003 0.000 0.818 51 A HN -0.312 7.734 8.150 -0.002 0.103 0.453 52 D N -0.461 119.938 120.400 -0.002 0.000 2.088 52 D HA -0.307 4.331 4.640 -0.003 0.000 0.191 52 D C 2.273 178.572 176.300 -0.002 0.000 0.992 52 D CA 3.241 57.240 54.000 -0.002 0.000 0.831 52 D CB 0.166 40.965 40.800 -0.002 0.000 0.973 52 D HN -0.506 7.863 8.370 -0.002 0.000 0.447 53 V N -1.741 118.172 119.914 -0.001 0.000 2.515 53 V HA -0.359 3.761 4.120 -0.000 0.000 0.250 53 V C 0.429 176.522 176.094 -0.000 0.000 1.058 53 V CA 3.235 65.535 62.300 -0.000 0.000 1.064 53 V CB 0.559 32.382 31.823 0.000 0.000 0.675 53 V HN 0.098 8.288 8.190 -0.001 0.000 0.461 54 D N -3.602 116.798 120.400 -0.001 0.000 2.498 54 D HA 0.203 4.843 4.640 -0.000 0.000 0.223 54 D C 1.573 177.872 176.300 -0.001 0.000 1.125 54 D CA 0.660 54.660 54.000 -0.001 0.000 0.835 54 D CB 0.906 41.705 40.800 -0.001 0.000 1.086 54 D HN -0.543 7.826 8.370 -0.001 0.000 0.510 55 G N -1.630 107.169 108.800 -0.002 0.000 2.492 55 G HA2 -0.003 3.955 3.960 -0.002 0.000 0.214 55 G HA3 -0.003 4.049 3.960 -0.003 -0.094 0.214 55 G C -0.265 174.634 174.900 -0.002 0.000 1.147 55 G CA 0.265 45.364 45.100 -0.002 0.000 0.809 55 G HN -0.559 7.634 8.290 -0.002 0.095 0.533 56 R N -1.700 118.799 120.500 -0.002 0.000 3.405 56 R HA -0.510 3.903 4.340 -0.003 -0.075 0.258 56 R C -0.634 175.664 176.300 -0.003 0.000 1.030 56 R CA 0.280 56.379 56.100 -0.003 0.000 0.691 56 R CB -3.029 27.270 30.300 -0.001 0.000 1.093 56 R HN -0.450 7.819 8.270 -0.002 0.000 0.448 57 L N -3.417 117.804 121.223 -0.004 0.000 2.499 57 L HA -0.194 4.144 4.340 -0.002 0.000 0.281 57 L C 0.305 177.172 176.870 -0.005 0.000 1.234 57 L CA 0.714 55.552 54.840 -0.003 0.000 0.839 57 L CB 0.131 42.189 42.059 -0.002 0.000 1.104 57 L HN -0.098 8.119 8.230 -0.003 0.010 0.500 58 A N 0.701 123.519 122.820 -0.003 0.000 2.310 58 A HA 0.236 4.548 4.320 -0.014 0.000 0.299 58 A C -1.112 176.467 177.584 -0.007 0.000 1.147 58 A CA -1.295 50.738 52.037 -0.007 0.000 0.818 58 A CB 1.921 20.919 19.000 -0.003 0.000 1.096 58 A HN 0.131 8.551 8.150 0.001 -0.269 0.495 59 A N 2.415 125.219 122.820 -0.026 0.000 2.548 59 A HA -0.224 4.206 4.320 -0.020 -0.121 0.247 59 A C 0.808 178.383 177.584 -0.014 0.000 1.067 59 A CA 0.730 52.746 52.037 -0.034 0.000 0.757 59 A CB -0.213 18.736 19.000 -0.085 0.000 0.996 59 A HN 0.492 8.620 8.150 -0.037 0.000 0.504 60 G N 4.689 113.503 108.800 0.023 0.000 2.179 60 G HA2 -0.389 3.615 3.960 0.073 0.000 0.220 60 G HA3 -0.389 3.719 3.960 0.031 -0.129 0.220 60 G C -0.601 174.387 174.900 0.148 0.000 0.990 60 G CA -0.326 44.815 45.100 0.068 0.000 0.646 60 G HN 1.021 9.331 8.290 0.033 0.000 0.517 61 D N 2.808 123.264 120.400 0.094 0.000 2.389 61 D HA -0.200 4.597 4.640 0.063 -0.119 0.263 61 D C -0.885 175.448 176.300 0.054 0.000 1.255 61 D CA 0.641 54.681 54.000 0.066 0.000 0.914 61 D CB -0.869 39.946 40.800 0.025 0.000 1.116 61 D HN -0.593 7.813 8.370 0.059 0.000 0.502 62 Q N 6.125 125.938 119.800 0.022 0.000 2.409 62 Q HA -0.000 4.201 4.340 -0.480 -0.149 0.240 62 Q C -0.606 175.259 176.000 -0.226 0.000 1.226 62 Q CA -0.410 55.263 55.803 -0.217 0.000 0.895 62 Q CB 0.164 28.811 28.738 -0.151 0.000 1.491 62 Q HN 0.346 8.562 8.270 0.058 0.089 0.509 63 L N 6.443 127.521 121.223 -0.242 0.000 2.456 63 L HA -0.123 4.338 4.340 -0.108 -0.186 0.272 63 L C -1.540 175.225 176.870 -0.175 0.000 1.189 63 L CA 1.092 55.837 54.840 -0.159 0.000 0.846 63 L CB 0.712 42.703 42.059 -0.114 0.000 1.111 63 L HN 0.056 8.032 8.230 -0.299 0.075 0.475 64 L N 0.685 121.841 121.223 -0.111 0.000 2.815 64 L HA 0.197 4.472 4.340 -0.108 0.000 0.241 64 L C -0.611 176.222 176.870 -0.063 0.000 1.047 64 L CA 0.062 54.847 54.840 -0.091 0.000 0.939 64 L CB 2.516 44.530 42.059 -0.075 0.000 1.490 64 L HN 0.960 9.032 8.230 -0.087 0.105 0.510 65 S N -3.454 112.215 115.700 -0.051 0.000 2.661 65 S HA 0.352 4.800 4.470 -0.036 0.000 0.285 65 S C -2.012 172.568 174.600 -0.032 0.000 1.138 65 S CA -0.363 57.815 58.200 -0.037 0.000 0.855 65 S CB 3.728 66.910 63.200 -0.029 0.000 1.136 65 S HN -0.842 7.436 8.310 -0.053 0.000 0.484 66 V N -0.678 119.221 119.914 -0.025 0.000 3.114 66 V HA 0.212 4.319 4.120 -0.021 0.000 0.308 66 V C -1.315 174.770 176.094 -0.016 0.000 1.168 66 V CA -1.663 60.624 62.300 -0.021 0.000 1.015 66 V CB 5.013 36.824 31.823 -0.020 0.000 1.050 66 V HN 0.469 8.645 8.190 -0.023 0.000 0.433 67 D N 3.477 123.869 120.400 -0.013 0.000 2.533 67 D HA -0.194 4.439 4.640 -0.011 0.000 0.236 67 D C 1.129 177.423 176.300 -0.010 0.000 1.137 67 D CA 2.068 56.061 54.000 -0.011 0.000 0.867 67 D CB 0.613 41.408 40.800 -0.009 0.000 1.170 67 D HN -0.217 8.145 8.370 -0.013 0.000 0.474 68 G N 4.493 113.287 108.800 -0.009 0.000 2.205 68 G HA2 -0.387 3.569 3.960 -0.008 0.000 0.269 68 G HA3 -0.387 3.569 3.960 -0.007 0.000 0.269 68 G C -0.390 174.504 174.900 -0.009 0.000 0.977 68 G CA 0.954 46.049 45.100 -0.008 0.000 0.652 68 G HN 0.400 8.685 8.290 -0.009 0.000 0.539 69 R N 0.306 120.799 120.500 -0.011 0.000 2.680 69 R HA 0.249 4.583 4.340 -0.011 0.000 0.278 69 R C -0.977 175.314 176.300 -0.015 0.000 1.582 69 R CA -1.660 54.433 56.100 -0.012 0.000 1.177 69 R CB 1.759 32.052 30.300 -0.012 0.000 1.232 69 R HN -0.119 7.934 8.270 -0.012 0.210 0.528 70 S N 3.832 119.524 115.700 -0.014 0.000 3.911 70 S HA -0.114 4.345 4.470 -0.018 0.000 0.188 70 S C 0.411 175.000 174.600 -0.018 0.000 1.147 70 S CA 0.515 58.706 58.200 -0.016 0.000 0.961 70 S CB -1.385 61.807 63.200 -0.013 0.000 1.582 70 S HN 0.519 8.822 8.310 -0.012 0.000 0.458 71 L N 1.733 122.943 121.223 -0.021 0.000 2.191 71 L HA -0.237 4.092 4.340 -0.019 0.000 0.212 71 L C 1.607 178.462 176.870 -0.025 0.000 1.103 71 L CA 1.519 56.345 54.840 -0.023 0.000 0.769 71 L CB -0.301 41.742 42.059 -0.027 0.000 0.908 71 L HN 0.060 8.225 8.230 -0.022 0.052 0.438 72 V N -7.216 112.681 119.914 -0.028 0.000 1.760 72 V HA -0.407 3.692 4.120 -0.034 0.000 0.061 72 V C -0.000 176.071 176.094 -0.038 0.000 0.458 72 V CA 1.182 63.464 62.300 -0.031 0.000 1.448 72 V CB -1.605 30.204 31.823 -0.023 0.000 1.714 72 V HN 0.020 8.151 8.190 -0.028 0.042 0.815 73 G N -3.188 105.587 108.800 -0.042 0.000 4.275 73 G HA2 -0.046 3.870 3.960 -0.072 0.000 0.226 73 G HA3 -0.046 3.887 3.960 -0.044 0.000 0.226 73 G C -1.488 173.387 174.900 -0.042 0.000 1.391 73 G CA -0.083 44.986 45.100 -0.051 0.000 1.225 73 G HN -0.528 7.607 8.290 -0.037 0.132 0.627 74 L N -0.766 120.434 121.223 -0.038 0.000 2.370 74 L HA 0.410 4.736 4.340 -0.022 0.000 0.266 74 L C -0.747 176.107 176.870 -0.026 0.000 1.002 74 L CA -2.090 52.735 54.840 -0.026 0.000 0.818 74 L CB 2.841 44.889 42.059 -0.019 0.000 1.325 74 L HN -0.701 7.504 8.230 -0.041 0.000 0.418 75 S N -0.744 114.946 115.700 -0.016 0.000 2.584 75 S HA 0.021 4.482 4.470 -0.015 0.000 0.270 75 S C 1.629 176.223 174.600 -0.010 0.000 1.346 75 S CA 0.301 58.494 58.200 -0.011 0.000 1.018 75 S CB 1.104 64.303 63.200 -0.001 0.000 0.899 75 S HN 0.113 8.416 8.310 -0.012 0.000 0.542 76 Q N 2.608 122.404 119.800 -0.006 0.000 2.234 76 Q HA -0.388 3.945 4.340 -0.011 0.000 0.206 76 Q C 1.650 177.647 176.000 -0.004 0.000 0.980 76 Q CA 3.101 58.900 55.803 -0.006 0.000 0.869 76 Q CB -0.881 27.857 28.738 -0.000 0.000 0.912 76 Q HN 0.776 9.045 8.270 -0.002 0.000 0.436 77 E N -2.486 117.713 120.200 -0.001 0.000 2.396 77 E HA -0.261 4.089 4.350 -0.000 0.000 0.200 77 E C 1.219 177.817 176.600 -0.003 0.000 1.023 77 E CA 2.103 58.503 56.400 -0.001 0.000 0.857 77 E CB -1.081 28.619 29.700 0.001 0.000 0.775 77 E HN 0.431 8.764 8.360 0.000 0.027 0.525 78 R N -3.258 117.239 120.500 -0.005 0.000 2.629 78 R HA 0.308 4.645 4.340 -0.005 0.000 0.386 78 R C -1.104 175.191 176.300 -0.008 0.000 1.071 78 R CA -0.660 55.437 56.100 -0.006 0.000 1.104 78 R CB 0.744 31.041 30.300 -0.006 0.000 1.370 78 R HN -0.632 7.578 8.270 -0.006 0.056 0.574 79 A N 0.122 122.937 122.820 -0.009 0.000 1.609 79 A HA 0.299 4.612 4.320 -0.011 0.000 0.215 79 A C -0.266 177.313 177.584 -0.009 0.000 1.796 79 A CA 1.684 53.715 52.037 -0.011 0.000 1.303 79 A CB 0.975 19.965 19.000 -0.016 0.000 1.240 79 A HN 0.436 8.406 8.150 -0.007 0.175 0.429 80 A N 0.681 123.496 122.820 -0.007 0.000 2.019 80 A HA -0.422 3.895 4.320 -0.006 0.000 0.219 80 A C 1.149 178.731 177.584 -0.004 0.000 1.164 80 A CA 3.459 55.493 52.037 -0.005 0.000 0.644 80 A CB -0.820 18.178 19.000 -0.003 0.000 0.805 80 A HN 0.365 8.392 8.150 -0.007 0.119 0.449 81 E N -1.116 119.082 120.200 -0.004 0.000 2.171 81 E HA -0.311 4.038 4.350 -0.002 0.000 0.197 81 E C 1.659 178.257 176.600 -0.004 0.000 0.997 81 E CA 2.894 59.292 56.400 -0.003 0.000 0.810 81 E CB 0.046 29.744 29.700 -0.003 0.000 0.738 81 E HN -0.200 8.142 8.360 -0.004 0.016 0.467 82 L N -0.820 120.400 121.223 -0.005 0.000 2.071 82 L HA -0.185 4.153 4.340 -0.005 0.000 0.201 82 L C 2.401 179.268 176.870 -0.005 0.000 1.076 82 L CA 2.448 57.285 54.840 -0.005 0.000 0.755 82 L CB -0.545 41.510 42.059 -0.007 0.000 0.915 82 L HN -0.465 7.618 8.230 -0.006 0.144 0.445 83 M N -0.848 118.748 119.600 -0.006 0.000 2.195 83 M HA -0.375 4.101 4.480 -0.007 0.000 0.260 83 M C 2.903 179.200 176.300 -0.004 0.000 1.066 83 M CA 4.137 59.433 55.300 -0.006 0.000 1.089 83 M CB -0.197 32.399 32.600 -0.007 0.000 1.377 83 M HN 0.082 8.368 8.290 -0.007 0.000 0.411 84 T N 0.685 115.237 114.554 -0.003 0.000 2.833 84 T HA -0.225 4.124 4.350 -0.002 0.000 0.269 84 T C 1.472 176.170 174.700 -0.002 0.000 1.054 84 T CA 4.099 66.197 62.100 -0.002 0.000 1.135 84 T CB -0.483 68.384 68.868 -0.002 0.000 0.869 84 T HN 0.148 8.366 8.240 -0.004 0.020 0.466 85 R N -1.575 118.923 120.500 -0.003 0.000 2.299 85 R HA -0.014 4.325 4.340 -0.002 0.000 0.197 85 R C 1.239 177.537 176.300 -0.003 0.000 0.971 85 R CA 1.181 57.280 56.100 -0.003 0.000 1.030 85 R CB -0.307 29.992 30.300 -0.003 0.000 0.932 85 R HN -0.283 7.851 8.270 -0.003 0.134 0.477 86 T N 1.667 116.219 114.554 -0.003 0.000 2.635 86 T HA -0.374 3.974 4.350 -0.004 0.000 0.265 86 T C 1.392 176.090 174.700 -0.003 0.000 1.058 86 T CA 4.126 66.224 62.100 -0.004 0.000 1.162 86 T CB -0.165 68.701 68.868 -0.004 0.000 0.859 86 T HN -0.489 7.589 8.240 -0.004 0.160 0.449 87 S N -4.854 110.844 115.700 -0.003 0.000 2.616 87 S HA -0.373 4.096 4.470 -0.002 0.000 0.254 87 S C -0.525 174.074 174.600 -0.002 0.000 1.299 87 S CA 2.476 60.675 58.200 -0.002 0.000 1.553 87 S CB -0.457 62.742 63.200 -0.002 0.000 1.999 87 S HN 0.724 9.016 8.310 -0.002 0.017 0.677 88 S N -3.418 112.280 115.700 -0.003 0.000 3.113 88 S HA 0.142 4.611 4.470 -0.002 0.000 0.265 88 S C -1.829 172.770 174.600 -0.003 0.000 1.079 88 S CA -0.119 58.080 58.200 -0.002 0.000 0.892 88 S CB 2.924 66.123 63.200 -0.002 0.000 0.880 88 S HN -0.016 8.179 8.310 -0.003 0.113 0.444 89 V N 1.746 121.658 119.914 -0.003 0.000 2.851 89 V HA 0.319 4.607 4.120 -0.004 -0.170 0.290 89 V C -2.294 173.797 176.094 -0.005 0.000 1.330 89 V CA -0.297 62.001 62.300 -0.004 0.000 0.944 89 V CB 3.400 35.221 31.823 -0.004 0.000 1.090 89 V HN -0.719 7.469 8.190 -0.004 0.000 0.436 90 V N 6.708 126.618 119.914 -0.005 0.000 2.408 90 V HA 0.313 4.429 4.120 -0.007 0.000 0.267 90 V C -0.315 175.774 176.094 -0.008 0.000 1.047 90 V CA -1.091 61.205 62.300 -0.007 0.000 0.937 90 V CB -0.303 31.515 31.823 -0.007 0.000 0.999 90 V HN 0.531 8.718 8.190 -0.005 0.000 0.472 91 T N 5.063 119.611 114.554 -0.008 0.000 2.919 91 T HA 0.212 4.675 4.350 -0.009 -0.119 0.302 91 T C -0.545 174.147 174.700 -0.013 0.000 1.031 91 T CA 0.037 62.131 62.100 -0.010 0.000 1.127 91 T CB 1.075 69.937 68.868 -0.010 0.000 0.952 91 T HN 0.584 9.208 8.240 -0.008 -0.389 0.540 92 L N 0.111 121.325 121.223 -0.015 0.000 2.491 92 L HA 0.538 5.006 4.340 -0.021 -0.141 0.254 92 L C -1.814 175.043 176.870 -0.022 0.000 1.048 92 L CA -1.290 53.538 54.840 -0.019 0.000 0.855 92 L CB 5.013 47.060 42.059 -0.019 0.000 1.466 92 L HN 0.669 8.891 8.230 -0.013 0.000 0.409 93 E N 0.394 120.577 120.200 -0.029 0.000 2.263 93 E HA 0.690 5.192 4.350 -0.025 -0.167 0.268 93 E C -1.885 174.690 176.600 -0.042 0.000 0.884 93 E CA -1.182 55.200 56.400 -0.031 0.000 0.766 93 E CB 3.535 33.216 29.700 -0.031 0.000 1.196 93 E HN 0.058 8.397 8.360 -0.034 0.000 0.416 94 V N -0.311 119.581 119.914 -0.036 0.000 3.181 94 V HA 0.843 5.107 4.120 -0.064 -0.183 0.308 94 V C -2.802 173.273 176.094 -0.031 0.000 1.214 94 V CA -3.106 59.169 62.300 -0.042 0.000 1.053 94 V CB 4.980 36.786 31.823 -0.030 0.000 1.069 94 V HN 0.822 8.995 8.190 -0.027 0.000 0.441 95 A N 0.291 123.093 122.820 -0.029 0.000 2.411 95 A HA 0.364 4.681 4.320 -0.006 0.000 0.285 95 A C -1.182 176.410 177.584 0.014 0.000 1.129 95 A CA -1.170 50.862 52.037 -0.009 0.000 0.736 95 A CB 1.536 20.528 19.000 -0.013 0.000 1.186 95 A HN 0.115 8.173 8.150 -0.045 0.065 0.445 96 K N 5.600 126.010 120.400 0.017 0.000 2.366 96 K HA -0.148 4.378 4.320 0.030 -0.187 0.279 96 K C -0.250 176.373 176.600 0.038 0.000 1.098 96 K CA 0.472 56.774 56.287 0.026 0.000 1.087 96 K CB -1.250 31.259 32.500 0.016 0.000 0.901 96 K HN 0.352 8.607 8.250 0.009 0.000 0.463 97 Q N 3.837 123.672 119.800 0.058 0.000 2.484 97 Q HA 0.164 4.530 4.340 0.042 0.000 0.285 97 Q C -0.867 175.158 176.000 0.042 0.000 1.097 97 Q CA -1.062 54.776 55.803 0.059 0.000 0.802 97 Q CB 3.812 32.608 28.738 0.097 0.000 1.444 97 Q HN -0.061 8.251 8.270 0.070 0.000 0.429 98 G N -0.625 108.186 108.800 0.020 0.000 2.740 98 G HA2 -0.337 3.622 3.960 -0.003 0.000 0.250 98 G HA3 -0.337 3.614 3.960 -0.015 0.000 0.250 98 G C -1.965 172.933 174.900 -0.004 0.000 1.358 98 G CA 0.070 45.169 45.100 -0.001 0.000 0.897 98 G HN 0.085 8.387 8.290 0.021 0.000 0.567 99 A N -1.852 120.954 122.820 -0.024 0.000 2.529 99 A HA 0.281 4.586 4.320 -0.025 0.000 0.296 99 A C -0.214 177.310 177.584 -0.100 0.000 1.205 99 A CA -0.718 51.299 52.037 -0.033 0.000 0.671 99 A CB 1.477 20.477 19.000 -0.001 0.000 1.301 99 A HN -0.154 7.973 8.150 -0.038 0.000 0.450 100 I N -1.473 119.025 120.570 -0.119 0.000 2.142 100 I HA -0.353 3.630 4.170 -0.312 0.000 0.240 100 I C 0.081 175.877 176.117 -0.536 0.000 1.078 100 I CA 2.124 63.262 61.300 -0.270 0.000 1.343 100 I CB 0.083 37.990 38.000 -0.154 0.000 1.046 100 I HN 0.010 8.183 8.210 -0.062 0.000 0.405 101 Y N 0.000 120.299 120.300 -0.001 0.000 2.660 101 Y HA 0.000 4.547 4.550 -0.005 0.000 0.201 101 Y CA 0.000 58.098 58.100 -0.003 0.000 1.940 101 Y CB 0.000 38.458 38.460 -0.003 0.000 1.050 101 Y HN 0.000 8.294 8.280 0.023 0.000 0.758