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 1eh2_1_A DATA FIRST_RESID 6 DATA SEQUENCE PWAVKPEDKA KYDAIFDSLS PVNGFLSGDK VKPVLLNSKL PVDILGRVWE DATA SEQUENCE LSDIDHDGML DRDEFAVAMF LVYCALEKEP VPMSLPPALV PPSKR 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 6 P HA 0.000 4.464 4.420 0.074 0.000 0.216 6 P C 0.000 177.389 177.300 0.148 0.000 1.155 6 P CA 0.000 63.147 63.100 0.079 0.000 0.800 6 P CB 0.000 31.733 31.700 0.055 0.000 0.726 7 W N 1.041 122.300 121.300 -0.067 0.000 2.253 7 W HA 0.027 4.835 4.660 -0.077 -0.195 0.322 7 W C 0.573 177.014 176.519 -0.131 0.000 1.342 7 W CA -2.680 54.608 57.345 -0.094 0.000 1.218 7 W CB -0.005 29.390 29.460 -0.108 0.000 1.205 7 W HN -0.070 8.273 8.180 0.272 0.000 0.551 8 A N 6.359 129.110 122.820 -0.116 0.000 2.054 8 A HA -0.286 3.939 4.320 -0.158 0.000 0.223 8 A C -0.569 176.524 177.584 -0.818 0.000 1.169 8 A CA 2.039 53.858 52.037 -0.362 0.000 0.655 8 A CB 0.064 18.923 19.000 -0.236 0.000 0.812 8 A HN 0.821 8.984 8.150 0.260 0.143 0.462 9 V N -3.012 115.966 119.914 -1.559 0.000 2.546 9 V HA -0.153 3.315 4.120 -1.086 0.000 0.284 9 V C -0.737 174.824 176.094 -0.889 0.000 1.050 9 V CA 0.322 61.729 62.300 -1.489 0.000 0.981 9 V CB 1.067 31.371 31.823 -2.530 0.000 0.990 9 V HN -0.323 6.414 8.190 -2.355 0.040 0.474 10 K N 5.769 125.817 120.400 -0.587 0.000 2.109 10 K HA 0.302 4.468 4.320 -0.256 0.000 0.243 10 K C -0.354 176.051 176.600 -0.325 0.000 1.006 10 K CA -2.666 53.413 56.287 -0.347 0.000 0.917 10 K CB -0.064 32.276 32.500 -0.266 0.000 1.081 10 K HN -0.005 7.898 8.250 -0.578 0.000 0.468 11 P HA -0.089 4.264 4.420 -0.112 0.000 0.219 11 P C 0.924 178.110 177.300 -0.190 0.000 1.150 11 P CA 2.688 65.703 63.100 -0.143 0.000 0.814 11 P CB -0.019 31.632 31.700 -0.082 0.000 0.787 12 E N -2.908 117.170 120.200 -0.205 0.000 2.208 12 E HA -0.195 4.059 4.350 -0.159 0.000 0.193 12 E C 1.860 178.262 176.600 -0.330 0.000 0.988 12 E CA 2.813 59.089 56.400 -0.205 0.000 0.828 12 E CB -1.075 28.527 29.700 -0.162 0.000 0.763 12 E HN 0.349 8.581 8.360 -0.190 0.014 0.478 13 D N -0.584 119.515 120.400 -0.502 0.000 2.183 13 D HA -0.091 4.044 4.640 -0.840 0.000 0.205 13 D C 1.830 177.287 176.300 -1.404 0.000 0.962 13 D CA 2.408 55.805 54.000 -1.006 0.000 0.849 13 D CB -0.048 40.184 40.800 -0.946 0.000 0.978 13 D HN -0.065 7.895 8.370 -0.437 0.147 0.488 14 K N 0.126 120.061 120.400 -0.776 0.000 2.362 14 K HA -0.276 3.899 4.320 -0.241 0.000 0.200 14 K C 1.793 178.300 176.600 -0.155 0.000 1.046 14 K CA 2.066 58.144 56.287 -0.348 0.000 0.952 14 K CB -0.524 31.902 32.500 -0.124 0.000 0.753 14 K HN 0.343 8.126 8.250 -0.599 0.109 0.466 15 A N -1.446 121.255 122.820 -0.199 0.000 1.903 15 A HA -0.123 4.175 4.320 -0.037 0.000 0.213 15 A C 1.121 178.701 177.584 -0.006 0.000 1.185 15 A CA 2.965 54.956 52.037 -0.076 0.000 0.628 15 A CB -0.431 18.514 19.000 -0.091 0.000 0.830 15 A HN -0.390 7.420 8.150 -0.301 0.160 0.446 16 K N -2.624 117.749 120.400 -0.044 0.000 2.296 16 K HA -0.184 4.209 4.320 0.121 0.000 0.200 16 K C 2.204 179.048 176.600 0.406 0.000 1.048 16 K CA 2.575 58.940 56.287 0.129 0.000 0.966 16 K CB 0.007 32.546 32.500 0.065 0.000 0.754 16 K HN -0.784 7.260 8.250 -0.208 0.081 0.466 17 Y N -1.214 119.176 120.300 0.149 0.000 2.286 17 Y HA -0.152 4.628 4.550 0.384 0.000 0.293 17 Y C 1.978 178.070 175.900 0.321 0.000 1.124 17 Y CA 0.318 58.588 58.100 0.284 0.000 1.178 17 Y CB -0.844 37.732 38.460 0.194 0.000 1.010 17 Y HN 0.275 8.493 8.280 0.094 0.118 0.536 18 D N -1.777 118.818 120.400 0.324 0.000 2.347 18 D HA -0.160 4.514 4.640 0.056 0.000 0.215 18 D C 1.284 177.731 176.300 0.245 0.000 0.976 18 D CA 1.742 55.839 54.000 0.161 0.000 0.884 18 D CB -0.293 40.518 40.800 0.018 0.000 0.915 18 D HN -0.293 8.035 8.370 0.243 0.187 0.526 19 A N -1.499 121.465 122.820 0.240 0.000 1.997 19 A HA 0.002 4.419 4.320 0.161 0.000 0.212 19 A C 0.803 178.506 177.584 0.199 0.000 1.178 19 A CA 2.064 54.213 52.037 0.188 0.000 0.698 19 A CB 0.070 19.158 19.000 0.146 0.000 0.842 19 A HN -0.771 7.353 8.150 0.265 0.184 0.458 20 I N -2.109 118.635 120.570 0.290 0.000 2.500 20 I HA -0.305 3.992 4.170 0.212 0.000 0.252 20 I C 2.120 178.284 176.117 0.078 0.000 1.142 20 I CA 2.950 64.426 61.300 0.293 0.000 1.451 20 I CB 0.484 38.788 38.000 0.506 0.000 1.093 20 I HN -0.463 7.884 8.210 0.364 0.082 0.430 21 F N 0.827 120.650 119.950 -0.211 0.000 2.186 21 F HA -0.268 2.928 4.527 -2.218 0.000 0.299 21 F C 0.478 176.005 175.800 -0.455 0.000 1.090 21 F CA 2.750 60.200 58.000 -0.917 0.000 1.307 21 F CB 0.401 39.116 39.000 -0.475 0.000 1.019 21 F HN 0.027 8.445 8.300 0.398 0.122 0.489 22 D N -3.357 117.011 120.400 -0.054 0.000 2.340 22 D HA -0.068 4.293 4.640 -0.464 0.000 0.220 22 D C 0.010 176.231 176.300 -0.130 0.000 1.039 22 D CA 0.425 54.338 54.000 -0.146 0.000 0.866 22 D CB -0.173 40.734 40.800 0.178 0.000 0.913 22 D HN -0.496 7.952 8.370 0.287 0.094 0.523 23 S N -1.551 114.084 115.700 -0.109 0.000 2.575 23 S HA 0.005 4.459 4.470 -0.028 0.000 0.215 23 S C 0.652 175.200 174.600 -0.086 0.000 0.966 23 S CA 0.949 59.120 58.200 -0.048 0.000 0.911 23 S CB -0.034 63.182 63.200 0.027 0.000 0.780 23 S HN -0.700 7.321 8.310 -0.121 0.217 0.514 24 L N -2.439 118.669 121.223 -0.192 0.000 2.766 24 L HA 0.351 4.641 4.340 -0.083 0.000 0.242 24 L C -1.704 175.054 176.870 -0.187 0.000 1.136 24 L CA -1.323 53.419 54.840 -0.164 0.000 0.933 24 L CB 0.695 42.631 42.059 -0.206 0.000 1.241 24 L HN -0.975 6.993 8.230 -0.310 0.076 0.522 25 S N -5.498 110.063 115.700 -0.233 0.000 3.817 25 S HA -0.222 4.152 4.470 -0.160 0.000 0.690 25 S C -2.475 171.962 174.600 -0.272 0.000 0.542 25 S CA -0.435 57.650 58.200 -0.191 0.000 1.437 25 S CB -0.438 62.699 63.200 -0.105 0.000 0.843 25 S HN -0.798 7.196 8.310 -0.258 0.161 0.992 26 P HA 0.227 4.482 4.420 -0.564 -0.173 0.277 26 P C -0.780 176.455 177.300 -0.109 0.000 1.240 26 P CA -0.866 61.970 63.100 -0.440 0.000 0.798 26 P CB 0.955 32.291 31.700 -0.607 0.000 0.979 27 V N 3.812 123.738 119.914 0.019 0.000 2.284 27 V HA 0.024 4.183 4.120 0.065 0.000 0.274 27 V C -0.567 175.677 176.094 0.250 0.000 1.023 27 V CA -2.046 60.323 62.300 0.115 0.000 0.808 27 V CB -1.020 30.873 31.823 0.116 0.000 1.035 27 V HN 0.895 9.029 8.190 0.036 0.077 0.445 28 N N 7.235 126.047 118.700 0.187 0.000 2.708 28 N HA -0.238 4.592 4.740 0.149 0.000 0.251 28 N C -0.140 175.524 175.510 0.257 0.000 1.123 28 N CA 0.743 53.927 53.050 0.223 0.000 0.739 28 N CB 0.246 38.883 38.487 0.249 0.000 1.113 28 N HN 0.260 8.712 8.380 0.121 0.000 0.561 29 G N -7.578 101.332 108.800 0.183 0.000 2.181 29 G HA2 -0.325 3.766 3.960 0.218 0.000 0.152 29 G HA3 -0.325 3.455 3.960 -0.300 0.000 0.152 29 G C -2.214 172.355 174.900 -0.552 0.000 1.026 29 G CA -0.302 44.748 45.100 -0.083 0.000 0.699 29 G HN -0.005 8.359 8.290 0.207 0.050 0.497 30 F N -2.884 117.185 119.950 0.198 0.000 2.645 30 F HA 0.245 5.027 4.527 0.212 -0.128 0.310 30 F C -1.931 173.847 175.800 -0.036 0.000 1.102 30 F CA -1.118 56.958 58.000 0.127 0.000 0.952 30 F CB 4.003 43.051 39.000 0.080 0.000 1.326 30 F HN -0.700 7.749 8.300 0.231 -0.011 0.456 31 L N -0.409 120.927 121.223 0.188 0.000 2.436 31 L HA 0.454 4.765 4.340 -0.049 0.000 0.268 31 L C -1.125 175.862 176.870 0.196 0.000 0.974 31 L CA -1.152 53.712 54.840 0.039 0.000 0.826 31 L CB 4.410 46.391 42.059 -0.130 0.000 1.291 31 L HN -0.423 8.002 8.230 0.324 0.000 0.406 32 S N 2.534 118.322 115.700 0.148 0.000 2.565 32 S HA 0.205 4.816 4.470 0.235 0.000 0.274 32 S C 1.869 176.607 174.600 0.229 0.000 1.309 32 S CA -0.972 57.340 58.200 0.186 0.000 1.043 32 S CB 1.172 64.430 63.200 0.097 0.000 0.939 32 S HN 0.366 8.721 8.310 0.076 0.000 0.504 33 G N 3.838 112.801 108.800 0.272 0.000 2.562 33 G HA2 -0.478 3.671 3.960 0.314 0.000 0.223 33 G HA3 -0.478 3.395 3.960 -0.145 0.000 0.223 33 G C 0.958 175.891 174.900 0.055 0.000 1.102 33 G CA 2.475 47.645 45.100 0.116 0.000 0.742 33 G HN 1.012 9.485 8.290 0.305 0.000 0.587 34 D N 0.040 120.469 120.400 0.048 0.000 2.309 34 D HA -0.138 4.500 4.640 -0.002 0.000 0.212 34 D C 1.035 177.360 176.300 0.042 0.000 0.968 34 D CA 2.006 56.020 54.000 0.023 0.000 0.882 34 D CB -0.149 40.662 40.800 0.017 0.000 0.918 34 D HN -0.491 7.870 8.370 0.062 0.046 0.503 35 K N -3.470 116.977 120.400 0.078 0.000 2.306 35 K HA 0.054 4.399 4.320 0.042 0.000 0.200 35 K C 1.778 178.464 176.600 0.144 0.000 1.083 35 K CA 2.164 58.493 56.287 0.070 0.000 0.959 35 K CB 1.954 34.467 32.500 0.022 0.000 0.994 35 K HN 0.176 8.297 8.250 0.111 0.195 0.492 36 V N 0.418 120.486 119.914 0.258 0.000 2.453 36 V HA -0.398 4.010 4.120 0.481 0.000 0.247 36 V C 1.202 177.441 176.094 0.242 0.000 1.048 36 V CA 3.063 65.606 62.300 0.405 0.000 1.049 36 V CB -0.469 31.746 31.823 0.654 0.000 0.672 36 V HN -0.543 7.807 8.190 0.266 0.000 0.457 37 K N 0.358 120.845 120.400 0.145 0.000 2.034 37 K HA -0.205 4.120 4.320 0.009 0.000 0.214 37 K C 0.568 177.186 176.600 0.031 0.000 1.051 37 K CA 5.276 61.581 56.287 0.030 0.000 0.931 37 K CB -1.722 30.753 32.500 -0.042 0.000 0.715 37 K HN 0.353 8.563 8.250 0.146 0.128 0.446 38 P HA -0.136 4.288 4.420 0.007 0.000 0.219 38 P C 0.787 178.110 177.300 0.038 0.000 1.150 38 P CA 2.378 65.493 63.100 0.026 0.000 0.814 38 P CB -0.389 31.327 31.700 0.026 0.000 0.787 39 V N -2.588 117.375 119.914 0.080 0.000 3.217 39 V HA -0.206 3.956 4.120 0.070 0.000 0.264 39 V C 0.678 176.789 176.094 0.028 0.000 1.135 39 V CA 2.421 64.777 62.300 0.094 0.000 1.142 39 V CB -0.601 31.356 31.823 0.223 0.000 0.754 39 V HN -0.605 7.521 8.190 0.109 0.129 0.484 40 L N -3.309 117.926 121.223 0.021 0.000 2.556 40 L HA -0.014 4.276 4.340 -0.083 0.000 0.226 40 L C 1.138 177.978 176.870 -0.051 0.000 1.089 40 L CA 0.670 55.491 54.840 -0.031 0.000 0.864 40 L CB 0.385 42.456 42.059 0.020 0.000 1.067 40 L HN -0.446 7.604 8.230 0.046 0.208 0.477 41 L N -1.187 120.016 121.223 -0.032 0.000 2.168 41 L HA -0.090 4.224 4.340 -0.043 0.000 0.203 41 L C 2.099 178.943 176.870 -0.044 0.000 1.078 41 L CA 2.217 57.035 54.840 -0.037 0.000 0.780 41 L CB 0.190 42.234 42.059 -0.024 0.000 0.939 41 L HN -0.482 7.582 8.230 -0.013 0.159 0.451 42 N N 0.968 119.645 118.700 -0.038 0.000 2.334 42 N HA -0.355 4.371 4.740 -0.025 0.000 0.187 42 N C 1.173 176.640 175.510 -0.072 0.000 1.016 42 N CA 2.767 55.794 53.050 -0.038 0.000 0.879 42 N CB -0.513 37.961 38.487 -0.021 0.000 0.965 42 N HN -0.203 8.162 8.380 -0.025 0.000 0.438 43 S N -0.968 114.663 115.700 -0.116 0.000 2.547 43 S HA -0.212 4.126 4.470 -0.220 0.000 0.235 43 S C -0.207 174.333 174.600 -0.100 0.000 0.980 43 S CA 0.914 59.012 58.200 -0.170 0.000 0.941 43 S CB -0.266 62.802 63.200 -0.220 0.000 0.763 43 S HN -0.502 7.690 8.310 -0.108 0.054 0.532 44 K N -3.714 116.646 120.400 -0.066 0.000 3.500 44 K HA -0.340 3.959 4.320 -0.034 0.000 0.313 44 K C -1.304 175.269 176.600 -0.045 0.000 1.338 44 K CA 1.380 57.641 56.287 -0.043 0.000 0.963 44 K CB -0.899 31.581 32.500 -0.033 0.000 1.267 44 K HN 0.046 8.051 8.250 -0.063 0.208 0.448 45 L N -1.191 119.997 121.223 -0.058 0.000 2.399 45 L HA 0.350 4.663 4.340 -0.045 0.000 0.265 45 L C -1.796 175.049 176.870 -0.043 0.000 1.089 45 L CA -2.819 51.990 54.840 -0.052 0.000 0.802 45 L CB 0.406 42.424 42.059 -0.069 0.000 1.180 45 L HN -0.562 7.557 8.230 -0.072 0.067 0.454 46 P HA 0.062 4.464 4.420 -0.030 0.000 0.274 46 P C 0.205 177.485 177.300 -0.034 0.000 1.246 46 P CA -0.881 62.200 63.100 -0.032 0.000 0.795 46 P CB 0.743 32.428 31.700 -0.026 0.000 1.006 47 V N -0.108 119.785 119.914 -0.034 0.000 3.186 47 V HA -0.342 3.752 4.120 -0.044 0.000 0.270 47 V C 1.162 177.236 176.094 -0.033 0.000 1.149 47 V CA 2.531 64.806 62.300 -0.040 0.000 1.160 47 V CB -0.444 31.351 31.823 -0.046 0.000 0.758 47 V HN 0.394 8.564 8.190 -0.033 0.000 0.516 48 D N -0.097 120.287 120.400 -0.026 0.000 2.123 48 D HA -0.127 4.503 4.640 -0.016 0.000 0.200 48 D C 2.329 178.622 176.300 -0.011 0.000 0.976 48 D CA 3.108 57.098 54.000 -0.017 0.000 0.831 48 D CB -0.324 40.466 40.800 -0.017 0.000 0.974 48 D HN 0.182 8.458 8.370 -0.027 0.078 0.469 49 I N -0.417 120.141 120.570 -0.019 0.000 2.202 49 I HA -0.370 3.788 4.170 -0.020 0.000 0.242 49 I C 1.627 177.744 176.117 -0.000 0.000 1.091 49 I CA 1.583 62.870 61.300 -0.022 0.000 1.368 49 I CB -0.792 37.182 38.000 -0.044 0.000 1.058 49 I HN -0.653 7.541 8.210 -0.025 0.000 0.410 50 L N -4.608 116.613 121.223 -0.003 0.000 2.353 50 L HA -0.237 4.140 4.340 0.062 0.000 0.220 50 L C 1.891 178.798 176.870 0.063 0.000 1.133 50 L CA 2.173 57.032 54.840 0.032 0.000 0.798 50 L CB -1.319 40.732 42.059 -0.014 0.000 0.922 50 L HN -0.478 7.740 8.230 -0.021 0.000 0.445 51 G N -3.421 105.395 108.800 0.027 0.000 2.492 51 G HA2 -0.047 3.903 3.960 -0.016 0.000 0.214 51 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.214 51 G C 0.572 175.536 174.900 0.107 0.000 1.147 51 G CA 0.818 45.935 45.100 0.029 0.000 0.809 51 G HN -0.467 7.711 8.290 0.008 0.118 0.533 52 R N 1.393 121.942 120.500 0.082 0.000 2.062 52 R HA 0.085 4.485 4.340 0.099 0.000 0.218 52 R C 1.846 178.206 176.300 0.100 0.000 1.161 52 R CA 2.479 58.629 56.100 0.084 0.000 0.994 52 R CB 0.616 30.936 30.300 0.034 0.000 0.888 52 R HN -0.180 8.015 8.270 0.049 0.104 0.442 53 V N -0.666 119.282 119.914 0.055 0.000 2.231 53 V HA -0.485 3.612 4.120 -0.038 0.000 0.250 53 V C 1.298 177.445 176.094 0.089 0.000 1.058 53 V CA 5.159 67.466 62.300 0.012 0.000 1.022 53 V CB -0.696 31.100 31.823 -0.046 0.000 0.640 53 V HN 0.469 8.570 8.190 0.032 0.108 0.445 54 W N -1.687 119.590 121.300 -0.038 0.000 2.302 54 W HA -0.424 4.221 4.660 -0.025 0.000 0.320 54 W C 1.391 177.946 176.519 0.059 0.000 1.241 54 W CA 2.556 59.900 57.345 -0.002 0.000 1.264 54 W CB -0.632 28.831 29.460 0.005 0.000 1.154 54 W HN -0.349 8.000 8.180 0.282 0.000 0.483 55 E N -2.109 118.362 120.200 0.451 0.000 2.065 55 E HA -0.398 4.268 4.350 0.526 0.000 0.201 55 E C 2.274 179.003 176.600 0.215 0.000 1.016 55 E CA 3.003 59.625 56.400 0.369 0.000 0.818 55 E CB -0.547 29.319 29.700 0.275 0.000 0.749 55 E HN -0.746 7.920 8.360 0.511 0.000 0.453 56 L N -5.810 115.496 121.223 0.138 0.000 2.551 56 L HA -0.130 4.309 4.340 0.165 0.000 0.228 56 L C 0.614 177.527 176.870 0.072 0.000 1.153 56 L CA 1.254 56.167 54.840 0.122 0.000 0.851 56 L CB -0.200 41.915 42.059 0.094 0.000 0.959 56 L HN -0.027 8.281 8.230 0.130 0.000 0.451 57 S N -2.972 112.700 115.700 -0.046 0.000 2.502 57 S HA -0.060 4.412 4.470 0.003 0.000 0.228 57 S C 0.598 175.005 174.600 -0.321 0.000 1.061 57 S CA 0.649 58.767 58.200 -0.137 0.000 0.935 57 S CB 1.476 64.546 63.200 -0.215 0.000 0.809 57 S HN -0.326 7.709 8.310 -0.059 0.240 0.510 58 D N 4.413 124.476 120.400 -0.562 0.000 2.600 58 D HA 0.069 4.329 4.640 -0.633 0.000 0.226 58 D C 1.092 176.916 176.300 -0.792 0.000 1.119 58 D CA -1.112 52.467 54.000 -0.701 0.000 1.051 58 D CB -1.208 39.053 40.800 -0.898 0.000 1.106 58 D HN 0.460 8.378 8.370 -0.544 0.125 0.491 59 I N 2.873 123.146 120.570 -0.494 0.000 2.290 59 I HA -0.449 3.560 4.170 -0.268 0.000 0.253 59 I C 0.822 176.507 176.117 -0.719 0.000 1.112 59 I CA 2.458 63.495 61.300 -0.438 0.000 1.377 59 I CB -1.117 36.781 38.000 -0.171 0.000 1.060 59 I HN 0.192 8.140 8.210 -0.312 0.075 0.428 60 D N -3.749 116.310 120.400 -0.568 0.000 2.301 60 D HA -0.180 4.437 4.640 -0.038 0.000 0.206 60 D C -0.250 175.964 176.300 -0.144 0.000 0.979 60 D CA 0.769 54.634 54.000 -0.226 0.000 0.874 60 D CB 1.593 42.374 40.800 -0.031 0.000 0.968 60 D HN 0.178 8.641 8.370 -0.434 -0.353 0.510 61 H N -2.802 116.310 119.070 0.070 0.000 2.819 61 H HA -0.273 4.580 4.556 0.237 -0.154 0.315 61 H C -0.572 174.880 175.328 0.206 0.000 1.242 61 H CA 0.927 57.075 56.048 0.167 0.000 1.157 61 H CB -3.049 26.793 29.762 0.132 0.000 1.451 61 H HN -0.250 7.756 8.280 -0.625 -0.101 0.430 62 D N -1.342 119.208 120.400 0.251 0.000 2.501 62 D HA 0.071 4.825 4.640 0.191 0.000 0.226 62 D C 1.071 177.535 176.300 0.274 0.000 1.198 62 D CA -0.609 53.517 54.000 0.210 0.000 0.830 62 D CB 0.336 41.203 40.800 0.111 0.000 1.014 62 D HN 0.140 9.152 8.370 0.176 -0.537 0.496 63 G N -0.520 108.577 108.800 0.495 0.000 2.179 63 G HA2 -0.481 3.761 3.960 0.470 0.000 0.260 63 G HA3 -0.481 3.627 3.960 0.246 0.000 0.260 63 G C -1.943 173.384 174.900 0.712 0.000 0.977 63 G CA 0.379 45.785 45.100 0.510 0.000 0.641 63 G HN 0.018 8.822 8.290 0.635 -0.134 0.533 64 M N -1.022 118.924 119.600 0.576 0.000 2.658 64 M HA 0.785 5.761 4.480 0.552 -0.165 0.295 64 M C -2.079 174.316 176.300 0.158 0.000 1.248 64 M CA -0.746 54.808 55.300 0.424 0.000 0.843 64 M CB 5.143 37.908 32.600 0.275 0.000 1.749 64 M HN -0.721 7.953 8.290 0.443 -0.118 0.464 65 L N 0.417 121.751 121.223 0.184 0.000 2.372 65 L HA 0.388 4.670 4.340 -0.095 0.000 0.273 65 L C -1.305 175.725 176.870 0.267 0.000 0.989 65 L CA -1.241 53.651 54.840 0.087 0.000 0.841 65 L CB 2.239 44.373 42.059 0.125 0.000 1.225 65 L HN 0.270 8.572 8.230 0.302 0.109 0.414 66 D N 3.154 123.649 120.400 0.158 0.000 2.369 66 D HA 0.068 4.709 4.640 -0.342 -0.206 0.241 66 D C 1.576 177.900 176.300 0.040 0.000 1.271 66 D CA -0.225 53.692 54.000 -0.138 0.000 0.942 66 D CB 2.343 42.918 40.800 -0.375 0.000 1.129 66 D HN 0.239 8.841 8.370 0.124 -0.157 0.476 67 R N 0.258 120.617 120.500 -0.235 0.000 2.127 67 R HA -0.331 3.318 4.340 -1.151 0.000 0.238 67 R C 2.203 178.385 176.300 -0.196 0.000 1.134 67 R CA 3.165 58.846 56.100 -0.698 0.000 0.975 67 R CB -0.351 29.329 30.300 -1.033 0.000 0.865 67 R HN 0.093 8.138 8.270 -0.375 0.000 0.447 68 D N -1.032 119.286 120.400 -0.137 0.000 2.240 68 D HA -0.060 4.618 4.640 0.064 0.000 0.206 68 D C 1.291 177.632 176.300 0.068 0.000 0.963 68 D CA 3.257 57.234 54.000 -0.040 0.000 0.863 68 D CB 0.122 40.805 40.800 -0.195 0.000 0.973 68 D HN -0.701 7.693 8.370 -0.210 -0.150 0.501 69 E N 0.062 120.278 120.200 0.025 0.000 2.112 69 E HA -0.228 4.152 4.350 -0.005 -0.033 0.190 69 E C 1.849 178.481 176.600 0.053 0.000 0.979 69 E CA 2.417 58.819 56.400 0.004 0.000 0.814 69 E CB 0.243 29.898 29.700 -0.075 0.000 0.762 69 E HN -0.205 8.054 8.360 -0.019 0.089 0.460 70 F N 0.221 120.180 119.950 0.014 0.000 2.293 70 F HA -0.262 4.247 4.527 -0.029 0.000 0.300 70 F C 0.490 176.340 175.800 0.083 0.000 1.086 70 F CA 2.702 60.740 58.000 0.063 0.000 1.375 70 F CB 0.547 39.703 39.000 0.259 0.000 1.045 70 F HN 0.740 9.100 8.300 0.313 0.128 0.516 71 A N -0.778 122.218 122.820 0.294 0.000 1.877 71 A HA -0.312 4.163 4.320 0.258 0.000 0.216 71 A C 1.992 179.646 177.584 0.117 0.000 1.186 71 A CA 2.952 55.163 52.037 0.289 0.000 0.620 71 A CB -0.700 18.636 19.000 0.560 0.000 0.822 71 A HN -0.574 7.659 8.150 0.344 0.124 0.443 72 V N -1.908 118.155 119.914 0.249 0.000 2.720 72 V HA -0.390 4.027 4.120 0.494 0.000 0.256 72 V C 0.978 177.240 176.094 0.281 0.000 1.082 72 V CA 3.321 65.870 62.300 0.415 0.000 1.101 72 V CB -0.633 31.396 31.823 0.343 0.000 0.693 72 V HN -0.527 7.832 8.190 0.282 0.000 0.479 73 A N -2.811 119.951 122.820 -0.097 0.000 2.195 73 A HA 0.025 4.233 4.320 -0.187 0.000 0.210 73 A C 0.595 177.940 177.584 -0.398 0.000 1.165 73 A CA 1.902 53.774 52.037 -0.276 0.000 0.806 73 A CB -0.370 18.378 19.000 -0.420 0.000 0.847 73 A HN -0.703 7.173 8.150 -0.168 0.173 0.482 74 M N -2.296 116.998 119.600 -0.509 0.000 2.325 74 M HA -0.058 4.162 4.480 -0.434 0.000 0.265 74 M C 1.266 177.400 176.300 -0.276 0.000 1.094 74 M CA 0.122 55.081 55.300 -0.568 0.000 1.161 74 M CB -0.273 31.684 32.600 -1.073 0.000 1.358 74 M HN -0.399 7.432 8.290 -0.485 0.169 0.446 75 F N -0.328 119.339 119.950 -0.472 0.000 2.456 75 F HA 0.059 4.685 4.527 0.166 0.000 0.298 75 F C 1.264 177.053 175.800 -0.017 0.000 1.104 75 F CA 1.401 59.394 58.000 -0.012 0.000 1.435 75 F CB -1.139 37.944 39.000 0.139 0.000 1.078 75 F HN -0.642 7.642 8.300 -0.026 0.000 0.546 76 L N -1.980 118.607 121.223 -1.061 0.000 2.291 76 L HA -0.220 3.448 4.340 -1.120 0.000 0.214 76 L C 0.715 177.342 176.870 -0.406 0.000 1.120 76 L CA 1.623 55.918 54.840 -0.909 0.000 0.799 76 L CB -0.100 41.567 42.059 -0.652 0.000 0.925 76 L HN -0.815 7.008 8.230 -0.630 0.029 0.446 77 V N -1.909 117.825 119.914 -0.300 0.000 2.403 77 V HA -0.165 3.839 4.120 -0.194 0.000 0.239 77 V C 1.899 177.895 176.094 -0.164 0.000 1.041 77 V CA 2.504 64.667 62.300 -0.229 0.000 1.051 77 V CB 0.198 31.851 31.823 -0.283 0.000 0.704 77 V HN -0.849 7.007 8.190 -0.312 0.147 0.472 78 Y N 0.153 120.383 120.300 -0.118 0.000 2.348 78 Y HA -0.354 4.179 4.550 -0.029 0.000 0.285 78 Y C 2.221 178.093 175.900 -0.046 0.000 1.173 78 Y CA 4.217 62.289 58.100 -0.045 0.000 1.263 78 Y CB -0.962 37.507 38.460 0.015 0.000 0.974 78 Y HN 0.150 8.385 8.280 -0.074 0.000 0.547 79 C N -3.153 116.181 119.300 0.057 0.000 2.514 79 C HA -0.342 4.151 4.460 0.054 0.000 0.271 79 C C -0.008 174.970 174.990 -0.020 0.000 1.399 79 C CA 1.802 60.825 59.018 0.008 0.000 1.765 79 C CB -0.250 27.445 27.740 -0.076 0.000 1.893 79 C HN -0.387 7.775 8.230 -0.027 0.051 0.531 80 A N -1.378 121.414 122.820 -0.047 0.000 2.178 80 A HA 0.015 4.389 4.320 -0.042 -0.079 0.211 80 A C 0.767 178.336 177.584 -0.026 0.000 1.157 80 A CA 1.734 53.742 52.037 -0.048 0.000 0.780 80 A CB -0.130 18.825 19.000 -0.075 0.000 0.828 80 A HN 0.239 8.166 8.150 -0.067 0.183 0.476 81 L N -3.539 117.680 121.223 -0.007 0.000 2.168 81 L HA -0.156 4.179 4.340 -0.008 0.000 0.203 81 L C 1.675 178.564 176.870 0.031 0.000 1.078 81 L CA 2.194 57.040 54.840 0.010 0.000 0.780 81 L CB 0.062 42.136 42.059 0.026 0.000 0.939 81 L HN -0.694 7.386 8.230 0.005 0.152 0.451 82 E N -2.212 118.017 120.200 0.049 0.000 2.028 82 E HA -0.185 4.191 4.350 0.043 0.000 0.190 82 E C 0.956 177.569 176.600 0.022 0.000 0.984 82 E CA 2.301 58.726 56.400 0.042 0.000 0.800 82 E CB 0.697 30.429 29.700 0.053 0.000 0.758 82 E HN -0.649 7.749 8.360 0.065 0.000 0.448 83 K N -4.858 115.551 120.400 0.014 0.000 1.602 83 K HA -0.028 4.294 4.320 0.003 0.000 0.104 83 K C -0.766 175.832 176.600 -0.003 0.000 2.223 83 K CA 0.516 56.806 56.287 0.005 0.000 1.027 83 K CB 1.161 33.666 32.500 0.008 0.000 2.408 83 K HN -0.569 7.690 8.250 0.016 0.000 0.369 84 E N 3.140 123.337 120.200 -0.004 0.000 2.166 84 E HA 0.268 4.611 4.350 -0.011 0.000 0.279 84 E C -1.967 174.611 176.600 -0.037 0.000 1.095 84 E CA -2.422 53.968 56.400 -0.017 0.000 0.888 84 E CB 0.616 30.307 29.700 -0.015 0.000 1.041 84 E HN -0.395 7.968 8.360 0.004 0.000 0.414 85 P HA -0.062 4.332 4.420 -0.044 0.000 0.293 85 P C -1.440 175.824 177.300 -0.060 0.000 1.298 85 P CA -0.631 62.444 63.100 -0.041 0.000 0.757 85 P CB 1.015 32.699 31.700 -0.025 0.000 1.262 86 V N -1.493 118.388 119.914 -0.056 0.000 2.623 86 V HA 0.273 4.344 4.120 -0.081 0.000 0.304 86 V C -1.751 174.324 176.094 -0.032 0.000 1.054 86 V CA -3.913 58.347 62.300 -0.067 0.000 0.882 86 V CB 1.373 33.140 31.823 -0.092 0.000 1.002 86 V HN -0.011 8.153 8.190 -0.044 0.000 0.424 87 P HA 0.364 4.784 4.420 0.000 0.000 0.312 87 P C -1.572 175.735 177.300 0.012 0.000 1.308 87 P CA -1.008 62.092 63.100 0.001 0.000 0.743 87 P CB 1.327 33.033 31.700 0.010 0.000 1.364 88 M N -5.940 113.672 119.600 0.021 0.000 2.347 88 M HA 0.199 4.703 4.480 0.040 0.000 0.302 88 M C -0.545 175.778 176.300 0.040 0.000 1.051 88 M CA -0.038 55.282 55.300 0.033 0.000 0.988 88 M CB 0.848 33.464 32.600 0.027 0.000 1.475 88 M HN -0.201 8.100 8.290 0.019 0.000 0.530 89 S N 1.473 117.197 115.700 0.040 0.000 2.461 89 S HA 0.069 4.564 4.470 0.042 0.000 0.322 89 S C 0.025 174.665 174.600 0.066 0.000 1.063 89 S CA -1.061 57.166 58.200 0.046 0.000 1.120 89 S CB 0.180 63.403 63.200 0.038 0.000 0.968 89 S HN -0.640 7.633 8.310 0.035 0.058 0.467 90 L N 6.111 127.382 121.223 0.080 0.000 2.698 90 L HA -0.025 4.392 4.340 0.128 0.000 0.272 90 L C -1.195 175.736 176.870 0.102 0.000 1.154 90 L CA -0.827 54.078 54.840 0.109 0.000 0.964 90 L CB 0.104 42.235 42.059 0.120 0.000 1.272 90 L HN 0.286 8.559 8.230 0.072 0.000 0.483 91 P HA 0.314 4.784 4.420 0.084 0.000 0.275 91 P C -1.569 175.799 177.300 0.112 0.000 1.228 91 P CA -2.197 60.967 63.100 0.108 0.000 0.786 91 P CB 0.066 31.840 31.700 0.122 0.000 0.927 92 P HA -0.102 4.358 4.420 0.065 0.000 0.242 92 P C 0.150 177.504 177.300 0.091 0.000 1.197 92 P CA 0.874 64.018 63.100 0.073 0.000 0.765 92 P CB -0.081 31.649 31.700 0.051 0.000 0.936 93 A N -3.926 118.965 122.820 0.119 0.000 2.095 93 A HA 0.089 4.482 4.320 0.122 0.000 0.212 93 A C 0.499 178.231 177.584 0.248 0.000 1.162 93 A CA 0.626 52.748 52.037 0.142 0.000 0.753 93 A CB 0.690 19.756 19.000 0.110 0.000 0.840 93 A HN -0.090 8.051 8.150 0.119 0.081 0.468 94 L N -2.725 118.659 121.223 0.268 0.000 2.554 94 L HA 0.348 5.024 4.340 0.422 -0.083 0.225 94 L C -1.146 175.999 176.870 0.459 0.000 1.104 94 L CA 0.448 55.534 54.840 0.409 0.000 0.866 94 L CB 1.055 43.330 42.059 0.359 0.000 1.047 94 L HN -0.694 7.664 8.230 0.213 0.000 0.468 95 V N 2.965 122.999 119.914 0.200 0.000 2.546 95 V HA 0.220 4.364 4.120 0.039 0.000 0.284 95 V C -2.179 173.814 176.094 -0.169 0.000 1.050 95 V CA -3.151 59.167 62.300 0.030 0.000 0.981 95 V CB 1.221 33.072 31.823 0.047 0.000 0.990 95 V HN -0.749 7.508 8.190 0.180 0.041 0.474 96 P HA 0.420 4.485 4.420 -0.591 0.000 0.275 96 P C -1.371 175.792 177.300 -0.229 0.000 1.266 96 P CA -1.706 61.123 63.100 -0.451 0.000 0.793 96 P CB -0.239 31.144 31.700 -0.529 0.000 1.074 97 P HA 0.011 4.376 4.420 -0.091 0.000 0.242 97 P C 0.681 177.922 177.300 -0.098 0.000 1.197 97 P CA 1.356 64.385 63.100 -0.120 0.000 0.765 97 P CB -0.327 31.307 31.700 -0.109 0.000 0.936 98 S N -1.775 113.854 115.700 -0.119 0.000 2.496 98 S HA -0.035 4.396 4.470 -0.065 0.000 0.224 98 S C 0.597 175.166 174.600 -0.051 0.000 0.996 98 S CA 1.906 60.057 58.200 -0.081 0.000 0.927 98 S CB -0.628 62.513 63.200 -0.099 0.000 0.774 98 S HN 0.022 8.146 8.310 -0.167 0.086 0.524 99 K N -0.370 119.998 120.400 -0.054 0.000 2.444 99 K HA 0.025 4.346 4.320 0.002 0.000 0.193 99 K C 0.203 176.799 176.600 -0.005 0.000 1.024 99 K CA -0.709 55.570 56.287 -0.014 0.000 1.077 99 K CB 0.017 32.513 32.500 -0.007 0.000 0.833 99 K HN -0.554 7.610 8.250 -0.082 0.036 0.517 100 R N 0.000 120.488 120.500 -0.020 0.000 2.786 100 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 100 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 100 R CB 0.000 30.288 30.300 -0.021 0.000 0.687 100 R HN 0.000 8.069 8.270 -0.036 0.179 0.535