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 2jz3_1_C DATA FIRST_RESID 17 DATA SEQUENCE MYVKLISSDG HEFIVKREHA LTSGTIKAML SGPGQFAENE TNEVNFREIP DATA SEQUENCE SHVLSKVCMY FTYKVRYTNS STEIPEFPIA PEIALELLMA ANFLDC 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 17 M HA 0.000 4.430 4.480 -0.083 0.000 0.227 17 M C 0.000 176.443 176.300 0.238 0.000 1.140 17 M CA 0.000 55.359 55.300 0.098 0.000 0.988 17 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 18 Y N -1.252 119.072 120.300 0.039 0.000 2.625 18 Y HA 0.546 5.190 4.550 0.061 -0.058 0.338 18 Y C -2.525 173.407 175.900 0.052 0.000 1.123 18 Y CA -2.298 55.837 58.100 0.058 0.000 1.046 18 Y CB 2.366 40.872 38.460 0.077 0.000 1.299 18 Y HN 0.140 7.867 8.280 -0.921 0.000 0.464 19 V N 0.369 120.380 119.914 0.161 0.000 2.962 19 V HA 0.631 5.004 4.120 0.002 -0.252 0.313 19 V C -1.962 174.220 176.094 0.148 0.000 1.099 19 V CA -3.397 58.949 62.300 0.078 0.000 0.971 19 V CB 4.975 36.822 31.823 0.039 0.000 1.028 19 V HN 1.140 9.329 8.190 0.231 0.140 0.430 20 K N 4.639 125.103 120.400 0.108 0.000 2.159 20 K HA 0.582 5.172 4.320 0.201 -0.149 0.266 20 K C -1.109 175.550 176.600 0.098 0.000 0.975 20 K CA -1.584 54.786 56.287 0.138 0.000 0.865 20 K CB 1.402 33.968 32.500 0.110 0.000 1.087 20 K HN -0.186 8.096 8.250 0.054 0.000 0.446 21 L N 1.591 122.913 121.223 0.165 0.000 2.322 21 L HA 0.403 4.873 4.340 -0.009 -0.136 0.281 21 L C -1.128 175.834 176.870 0.154 0.000 1.014 21 L CA -1.398 53.528 54.840 0.143 0.000 0.815 21 L CB 1.820 44.069 42.059 0.317 0.000 1.247 21 L HN 1.304 9.532 8.230 0.236 0.144 0.421 22 I N 3.135 123.744 120.570 0.065 0.000 2.460 22 I HA 0.770 5.333 4.170 0.112 -0.326 0.298 22 I C -0.561 175.642 176.117 0.144 0.000 0.989 22 I CA -1.335 60.017 61.300 0.086 0.000 1.173 22 I CB 3.609 41.615 38.000 0.010 0.000 1.338 22 I HN -0.217 7.954 8.210 -0.065 0.000 0.456 23 S N 5.086 120.870 115.700 0.139 0.000 2.593 23 S HA 0.658 5.373 4.470 0.183 -0.135 0.297 23 S C 0.482 175.124 174.600 0.070 0.000 1.112 23 S CA -1.600 56.682 58.200 0.137 0.000 1.043 23 S CB 1.578 64.866 63.200 0.148 0.000 1.054 23 S HN 0.013 8.396 8.310 0.122 0.000 0.516 24 S N 2.609 118.347 115.700 0.063 0.000 2.493 24 S HA -0.300 4.183 4.470 0.022 0.000 0.243 24 S C 0.312 174.912 174.600 0.000 0.000 0.991 24 S CA 2.970 61.187 58.200 0.029 0.000 0.957 24 S CB 0.004 63.224 63.200 0.033 0.000 0.756 24 S HN 0.236 8.594 8.310 0.079 0.000 0.521 25 D N -1.285 119.116 120.400 0.001 0.000 2.162 25 D HA -0.019 4.601 4.640 -0.034 0.000 0.203 25 D C 0.509 176.670 176.300 -0.232 0.000 0.967 25 D CA 0.794 54.756 54.000 -0.064 0.000 0.840 25 D CB 0.227 41.063 40.800 0.060 0.000 0.972 25 D HN -0.074 8.253 8.370 0.040 0.067 0.482 26 G N -2.520 106.143 108.800 -0.228 0.000 2.367 26 G HA2 -0.264 3.619 3.960 -0.128 0.000 0.181 26 G HA3 -0.264 3.519 3.960 -0.295 0.000 0.181 26 G C -0.607 174.138 174.900 -0.257 0.000 1.000 26 G CA -0.248 44.704 45.100 -0.246 0.000 0.693 26 G HN -0.490 7.637 8.290 -0.111 0.097 0.480 27 H N 0.941 120.016 119.070 0.008 0.000 2.690 27 H HA 0.152 4.686 4.556 -0.036 0.000 0.365 27 H C -0.899 174.432 175.328 0.004 0.000 1.142 27 H CA -0.290 55.749 56.048 -0.015 0.000 1.417 27 H CB 0.877 30.630 29.762 -0.015 0.000 1.446 27 H HN -0.036 8.029 8.280 -0.358 0.000 0.599 28 E N 0.144 120.404 120.200 0.099 0.000 2.293 28 E HA 0.639 5.239 4.350 0.141 -0.165 0.270 28 E C -1.278 175.380 176.600 0.098 0.000 0.879 28 E CA -1.453 55.007 56.400 0.100 0.000 0.756 28 E CB 2.937 32.674 29.700 0.061 0.000 1.208 28 E HN 0.165 8.561 8.360 0.061 0.000 0.428 29 F N 2.928 122.939 119.950 0.102 0.000 2.581 29 F HA 0.330 4.908 4.527 0.084 0.000 0.311 29 F C -2.317 173.552 175.800 0.115 0.000 1.113 29 F CA -1.189 56.870 58.000 0.099 0.000 0.935 29 F CB 4.333 43.393 39.000 0.100 0.000 1.232 29 F HN 0.879 9.366 8.300 0.313 0.000 0.445 30 I N 4.653 125.522 120.570 0.498 0.000 2.433 30 I HA 0.783 5.233 4.170 0.263 -0.122 0.292 30 I C -1.165 175.083 176.117 0.217 0.000 1.001 30 I CA -1.644 59.836 61.300 0.301 0.000 1.119 30 I CB 2.505 40.683 38.000 0.297 0.000 1.289 30 I HN 0.168 8.793 8.210 0.690 0.000 0.438 31 V N 1.103 121.134 119.914 0.195 0.000 2.604 31 V HA 0.455 4.642 4.120 0.112 0.000 0.305 31 V C -0.566 175.683 176.094 0.259 0.000 1.043 31 V CA -3.107 59.294 62.300 0.168 0.000 0.888 31 V CB 3.611 35.519 31.823 0.141 0.000 0.995 31 V HN 1.110 9.329 8.190 0.208 0.096 0.429 32 K N 5.649 126.246 120.400 0.327 0.000 2.559 32 K HA -0.319 4.347 4.320 0.383 -0.116 0.279 32 K C 1.063 177.772 176.600 0.180 0.000 0.967 32 K CA 1.520 57.986 56.287 0.298 0.000 1.000 32 K CB 0.283 32.923 32.500 0.233 0.000 0.890 32 K HN 0.629 9.093 8.250 0.356 0.000 0.501 33 R N 5.581 126.147 120.500 0.110 0.000 2.115 33 R HA -0.481 3.862 4.340 0.005 0.000 0.239 33 R C 2.008 178.295 176.300 -0.021 0.000 1.133 33 R CA 4.363 60.473 56.100 0.017 0.000 0.935 33 R CB -0.098 30.196 30.300 -0.010 0.000 0.853 33 R HN 1.048 9.291 8.270 0.143 0.113 0.433 34 E N -2.945 117.231 120.200 -0.040 0.000 2.118 34 E HA -0.330 3.969 4.350 -0.086 0.000 0.195 34 E C 2.189 178.750 176.600 -0.065 0.000 0.992 34 E CA 2.971 59.319 56.400 -0.087 0.000 0.804 34 E CB -1.035 28.587 29.700 -0.131 0.000 0.741 34 E HN 0.276 8.618 8.360 -0.029 0.000 0.458 35 H N -1.839 117.218 119.070 -0.020 0.000 2.387 35 H HA -0.181 4.386 4.556 0.019 0.000 0.299 35 H C 1.644 176.900 175.328 -0.120 0.000 1.090 35 H CA 2.483 58.529 56.048 -0.004 0.000 1.332 35 H CB -0.120 29.674 29.762 0.054 0.000 1.386 35 H HN -0.258 7.940 8.280 0.019 0.094 0.516 36 A N -1.199 121.609 122.820 -0.020 0.000 2.123 36 A HA -0.119 3.947 4.320 -0.424 0.000 0.214 36 A C 1.584 178.856 177.584 -0.520 0.000 1.152 36 A CA 1.764 53.630 52.037 -0.286 0.000 0.728 36 A CB -0.377 18.593 19.000 -0.051 0.000 0.814 36 A HN 0.850 8.819 8.150 0.063 0.219 0.464 37 L N -1.824 119.215 121.223 -0.307 0.000 2.450 37 L HA -0.203 3.998 4.340 -0.233 0.000 0.224 37 L C 0.647 177.289 176.870 -0.381 0.000 1.149 37 L CA 2.533 57.210 54.840 -0.272 0.000 0.816 37 L CB -0.015 41.951 42.059 -0.155 0.000 0.932 37 L HN 0.686 8.549 8.230 -0.181 0.258 0.449 38 T N -5.036 109.153 114.554 -0.609 0.000 3.215 38 T HA -0.173 4.040 4.350 -0.227 0.000 0.254 38 T C 0.339 174.657 174.700 -0.637 0.000 1.149 38 T CA 1.293 63.093 62.100 -0.500 0.000 1.042 38 T CB -0.748 67.998 68.868 -0.204 0.000 0.966 38 T HN -0.480 7.276 8.240 -0.683 0.074 0.534 39 S N -1.351 113.793 115.700 -0.928 0.000 2.470 39 S HA 0.089 4.900 4.470 0.373 -0.118 0.222 39 S C 0.356 174.878 174.600 -0.128 0.000 1.024 39 S CA 1.120 59.174 58.200 -0.245 0.000 0.931 39 S CB 1.222 64.308 63.200 -0.189 0.000 0.791 39 S HN -0.470 7.177 8.310 -0.933 0.103 0.513 40 G N -0.413 108.279 108.800 -0.179 0.000 2.347 40 G HA2 -0.355 3.538 3.960 -0.113 0.000 0.247 40 G HA3 -0.355 3.703 3.960 -0.104 -0.160 0.247 40 G C 0.440 175.271 174.900 -0.114 0.000 1.037 40 G CA 1.830 46.856 45.100 -0.122 0.000 0.622 40 G HN -0.398 7.742 8.290 -0.250 0.000 0.521 41 T N 0.030 114.505 114.554 -0.133 0.000 2.999 41 T HA 0.018 4.319 4.350 -0.081 0.000 0.247 41 T C 0.872 175.546 174.700 -0.043 0.000 1.012 41 T CA 1.828 63.862 62.100 -0.110 0.000 1.048 41 T CB 0.686 69.399 68.868 -0.259 0.000 1.020 41 T HN -0.186 7.836 8.240 -0.141 0.133 0.478 42 I N 1.815 122.369 120.570 -0.025 0.000 2.286 42 I HA -0.491 3.699 4.170 0.034 0.000 0.248 42 I C 0.965 177.054 176.117 -0.047 0.000 1.115 42 I CA 4.540 65.842 61.300 0.003 0.000 1.392 42 I CB -0.238 37.778 38.000 0.027 0.000 1.065 42 I HN 0.236 8.417 8.210 -0.048 0.000 0.418 43 K N -0.411 119.938 120.400 -0.085 0.000 2.057 43 K HA -0.310 3.967 4.320 -0.071 0.000 0.207 43 K C 1.386 177.957 176.600 -0.047 0.000 1.049 43 K CA 3.192 59.433 56.287 -0.075 0.000 0.931 43 K CB -0.747 31.694 32.500 -0.098 0.000 0.714 43 K HN 0.119 8.290 8.250 -0.117 0.008 0.440 44 A N -2.187 120.609 122.820 -0.041 0.000 2.067 44 A HA -0.186 4.122 4.320 -0.021 0.000 0.219 44 A C 1.753 179.331 177.584 -0.009 0.000 1.158 44 A CA 2.260 54.284 52.037 -0.022 0.000 0.661 44 A CB -0.557 18.432 19.000 -0.019 0.000 0.801 44 A HN -0.137 7.982 8.150 -0.052 0.000 0.452 45 M N -2.315 117.278 119.600 -0.011 0.000 2.200 45 M HA -0.264 4.217 4.480 0.003 0.000 0.265 45 M C 2.023 178.317 176.300 -0.011 0.000 1.066 45 M CA 2.600 57.895 55.300 -0.007 0.000 1.127 45 M CB -0.196 32.395 32.600 -0.015 0.000 1.379 45 M HN -0.581 7.556 8.290 -0.018 0.143 0.420 46 L N -4.909 116.304 121.223 -0.017 0.000 2.197 46 L HA -0.245 4.084 4.340 -0.019 0.000 0.215 46 L C 0.567 177.450 176.870 0.021 0.000 1.095 46 L CA 2.496 57.329 54.840 -0.011 0.000 0.764 46 L CB 0.256 42.301 42.059 -0.024 0.000 0.897 46 L HN -0.442 7.774 8.230 -0.024 0.000 0.436 47 S N -6.514 109.198 115.700 0.021 0.000 2.993 47 S HA -0.004 4.511 4.470 0.076 0.000 0.257 47 S C 0.251 174.872 174.600 0.035 0.000 0.997 47 S CA -1.008 57.217 58.200 0.040 0.000 1.191 47 S CB 1.505 64.716 63.200 0.019 0.000 1.143 47 S HN -0.866 7.405 8.310 0.006 0.043 0.655 48 G N 2.600 111.414 108.800 0.025 0.000 2.765 48 G HA2 -0.175 3.783 3.960 0.017 0.000 0.230 48 G HA3 -0.175 3.760 3.960 0.021 0.038 0.230 48 G C -1.062 173.857 174.900 0.033 0.000 1.238 48 G CA -0.760 44.354 45.100 0.023 0.000 0.854 48 G HN -0.331 7.770 8.290 0.017 0.199 0.579 49 P HA -0.063 4.376 4.420 0.031 0.000 0.235 49 P C -1.101 176.219 177.300 0.033 0.000 1.765 49 P CA -0.157 62.961 63.100 0.029 0.000 1.034 49 P CB -1.604 30.109 31.700 0.021 0.000 1.984 50 G N 1.172 109.998 108.800 0.044 0.000 2.816 50 G HA2 0.088 4.068 3.960 0.033 0.000 0.288 50 G HA3 0.088 4.066 3.960 0.030 0.000 0.288 50 G C -1.749 173.190 174.900 0.065 0.000 1.334 50 G CA -0.447 44.678 45.100 0.041 0.000 0.978 50 G HN -0.013 8.252 8.290 0.055 0.058 0.493 51 Q N -0.829 119.003 119.800 0.054 0.000 2.471 51 Q HA 0.117 4.516 4.340 0.099 0.000 0.223 51 Q C -1.138 174.938 176.000 0.126 0.000 1.045 51 Q CA 0.100 55.953 55.803 0.084 0.000 0.956 51 Q CB 0.902 29.668 28.738 0.048 0.000 1.249 51 Q HN -0.070 8.220 8.270 0.033 0.000 0.549 52 F N 1.300 121.244 119.950 -0.010 0.000 2.402 52 F HA 0.195 4.714 4.527 -0.015 0.000 0.355 52 F C -1.079 174.715 175.800 -0.011 0.000 1.123 52 F CA -0.794 57.198 58.000 -0.012 0.000 1.021 52 F CB 0.924 39.916 39.000 -0.013 0.000 1.160 52 F HN 0.095 8.540 8.300 0.241 0.000 0.451 53 A N 6.838 129.475 122.820 -0.306 0.000 2.322 53 A HA 0.196 4.488 4.320 -0.047 0.000 0.269 53 A C 0.005 177.512 177.584 -0.128 0.000 1.094 53 A CA -0.566 51.376 52.037 -0.160 0.000 0.807 53 A CB 1.297 20.184 19.000 -0.187 0.000 1.047 53 A HN 0.258 8.099 8.150 -0.514 0.000 0.487 54 E N -1.325 118.869 120.200 -0.009 0.000 2.253 54 E HA -0.325 4.096 4.350 0.117 0.000 0.202 54 E C -0.260 176.340 176.600 -0.000 0.000 1.014 54 E CA 1.922 58.347 56.400 0.042 0.000 0.823 54 E CB 0.406 30.121 29.700 0.025 0.000 0.736 54 E HN 0.249 8.607 8.360 -0.003 0.000 0.478 55 N N -3.423 115.223 118.700 -0.091 0.000 3.513 55 N HA -0.013 4.689 4.740 -0.062 0.000 0.351 55 N C -2.102 173.284 175.510 -0.207 0.000 1.624 55 N CA -0.633 52.354 53.050 -0.104 0.000 0.712 55 N CB 1.931 40.385 38.487 -0.054 0.000 2.106 55 N HN -0.774 7.492 8.380 -0.115 0.045 0.649 56 E N -2.634 117.477 120.200 -0.149 0.000 2.689 56 E HA -0.292 3.990 4.350 -0.113 0.000 0.165 56 E C -2.177 174.277 176.600 -0.243 0.000 1.609 56 E CA 0.642 56.941 56.400 -0.168 0.000 0.674 56 E CB -1.369 28.227 29.700 -0.173 0.000 1.103 56 E HN 0.265 8.568 8.360 -0.094 0.000 0.373 57 T N -0.387 114.066 114.554 -0.170 0.000 2.908 57 T HA 0.078 4.289 4.350 -0.232 0.000 0.290 57 T C -0.577 174.067 174.700 -0.093 0.000 1.034 57 T CA -1.295 60.716 62.100 -0.149 0.000 1.010 57 T CB 1.141 69.983 68.868 -0.043 0.000 1.068 57 T HN -0.408 7.765 8.240 -0.112 0.000 0.481 58 N N 1.074 119.731 118.700 -0.072 0.000 2.699 58 N HA -0.397 4.307 4.740 -0.059 0.000 0.256 58 N C -1.777 173.692 175.510 -0.068 0.000 0.993 58 N CA 1.696 54.700 53.050 -0.077 0.000 0.759 58 N CB -0.342 38.068 38.487 -0.130 0.000 0.906 58 N HN 0.425 8.777 8.380 -0.046 0.000 0.541 59 E N -5.933 114.225 120.200 -0.071 0.000 2.392 59 E HA 0.300 4.812 4.350 -0.028 -0.179 0.269 59 E C -1.935 174.605 176.600 -0.101 0.000 0.924 59 E CA -1.968 54.395 56.400 -0.062 0.000 0.784 59 E CB 4.081 33.739 29.700 -0.070 0.000 1.292 59 E HN -0.566 7.744 8.360 -0.083 0.000 0.447 60 V N -1.433 118.399 119.914 -0.137 0.000 2.864 60 V HA 0.303 4.251 4.120 -0.288 0.000 0.314 60 V C -1.186 174.638 176.094 -0.450 0.000 1.073 60 V CA -2.120 59.985 62.300 -0.325 0.000 0.956 60 V CB 3.060 34.684 31.823 -0.332 0.000 1.023 60 V HN 1.095 9.109 8.190 -0.088 0.124 0.435 61 N N 1.579 119.906 118.700 -0.621 0.000 2.519 61 N HA 0.172 4.729 4.740 -0.304 0.000 0.286 61 N C -1.503 173.738 175.510 -0.448 0.000 1.079 61 N CA 0.072 52.872 53.050 -0.416 0.000 0.878 61 N CB 2.916 41.290 38.487 -0.189 0.000 1.375 61 N HN 0.233 8.215 8.380 -0.664 0.000 0.514 62 F N 3.922 123.923 119.950 0.085 0.000 2.347 62 F HA 0.276 4.854 4.527 0.085 0.000 0.366 62 F C 0.055 175.862 175.800 0.012 0.000 1.107 62 F CA -1.647 56.397 58.000 0.073 0.000 1.058 62 F CB 1.051 40.118 39.000 0.112 0.000 1.236 62 F HN -0.109 8.141 8.300 -0.082 0.000 0.456 63 R N 3.807 124.396 120.500 0.149 0.000 2.319 63 R HA -0.075 4.299 4.340 0.056 0.000 0.204 63 R C -0.585 175.736 176.300 0.035 0.000 0.954 63 R CA 1.024 57.160 56.100 0.060 0.000 1.066 63 R CB 0.166 30.478 30.300 0.020 0.000 0.991 63 R HN 0.634 8.989 8.270 0.141 0.000 0.486 64 E N -3.746 116.479 120.200 0.041 0.000 3.254 64 E HA 0.087 4.432 4.350 -0.008 0.000 0.184 64 E C -2.168 174.423 176.600 -0.014 0.000 0.967 64 E CA -0.676 55.715 56.400 -0.015 0.000 1.311 64 E CB -0.872 28.775 29.700 -0.090 0.000 1.071 64 E HN 0.122 8.447 8.360 0.110 0.101 0.456 65 I N 0.315 120.905 120.570 0.034 0.000 2.548 65 I HA 0.517 4.801 4.170 -0.061 -0.151 0.287 65 I C -2.601 173.506 176.117 -0.018 0.000 1.103 65 I CA -2.811 58.480 61.300 -0.016 0.000 1.049 65 I CB 3.005 40.981 38.000 -0.040 0.000 1.232 65 I HN -0.904 7.360 8.210 0.090 0.000 0.429 66 P HA 0.336 4.734 4.420 -0.037 0.000 0.274 66 P C 0.852 178.007 177.300 -0.242 0.000 1.246 66 P CA -0.854 62.121 63.100 -0.208 0.000 0.795 66 P CB 0.932 32.393 31.700 -0.397 0.000 1.006 67 S N 1.149 116.827 115.700 -0.037 0.000 2.359 67 S HA -0.383 4.173 4.470 0.143 0.000 0.224 67 S C 1.547 176.140 174.600 -0.010 0.000 1.035 67 S CA 4.231 62.480 58.200 0.082 0.000 1.018 67 S CB -0.543 62.816 63.200 0.264 0.000 0.876 67 S HN 0.632 8.997 8.310 0.091 0.000 0.448 68 H N -0.388 118.731 119.070 0.082 0.000 2.456 68 H HA -0.115 4.469 4.556 0.047 0.000 0.296 68 H C 1.831 177.192 175.328 0.056 0.000 1.079 68 H CA 2.347 58.425 56.048 0.050 0.000 1.322 68 H CB -0.475 29.298 29.762 0.019 0.000 1.388 68 H HN 0.234 8.473 8.280 -0.067 0.000 0.538 69 V N 0.365 120.021 119.914 -0.430 0.000 2.446 69 V HA -0.276 3.889 4.120 0.075 0.000 0.244 69 V C 1.573 177.611 176.094 -0.093 0.000 1.039 69 V CA 3.664 65.884 62.300 -0.132 0.000 1.045 69 V CB 0.134 31.808 31.823 -0.250 0.000 0.681 69 V HN -0.850 6.558 8.190 -1.088 0.128 0.459 70 L N -3.171 118.002 121.223 -0.083 0.000 2.191 70 L HA -0.276 3.998 4.340 -0.110 0.000 0.212 70 L C 1.726 178.584 176.870 -0.020 0.000 1.103 70 L CA 3.374 58.202 54.840 -0.020 0.000 0.769 70 L CB -1.673 40.476 42.059 0.150 0.000 0.908 70 L HN 0.105 8.263 8.230 -0.120 0.000 0.438 71 S N -1.038 114.688 115.700 0.042 0.000 2.439 71 S HA -0.226 4.171 4.470 -0.120 0.000 0.224 71 S C 1.931 176.515 174.600 -0.026 0.000 1.029 71 S CA 2.804 61.012 58.200 0.014 0.000 0.946 71 S CB -0.238 63.096 63.200 0.223 0.000 0.797 71 S HN -0.395 7.920 8.310 0.067 0.035 0.504 72 K N 2.735 123.155 120.400 0.033 0.000 1.978 72 K HA -0.283 4.188 4.320 0.251 0.000 0.214 72 K C 2.017 178.594 176.600 -0.039 0.000 1.049 72 K CA 2.737 59.104 56.287 0.133 0.000 0.939 72 K CB -0.487 32.103 32.500 0.150 0.000 0.721 72 K HN -0.728 7.452 8.250 0.044 0.097 0.441 73 V N -1.900 117.895 119.914 -0.198 0.000 2.407 73 V HA -0.329 3.552 4.120 -0.397 0.000 0.248 73 V C 1.532 177.211 176.094 -0.692 0.000 1.055 73 V CA 3.576 65.611 62.300 -0.441 0.000 1.049 73 V CB -0.449 31.093 31.823 -0.470 0.000 0.662 73 V HN -0.514 7.589 8.190 -0.145 0.000 0.455 74 C N -0.994 117.958 119.300 -0.580 0.000 2.411 74 C HA -0.507 3.461 4.460 -0.820 0.000 0.279 74 C C 1.814 176.648 174.990 -0.259 0.000 1.288 74 C CA 4.859 63.585 59.018 -0.487 0.000 1.764 74 C CB -0.429 27.148 27.740 -0.271 0.000 1.974 74 C HN -0.624 7.284 8.230 -0.396 0.085 0.498 75 M N -0.790 118.665 119.600 -0.241 0.000 2.202 75 M HA -0.363 4.046 4.480 -0.118 0.000 0.262 75 M C 1.918 178.108 176.300 -0.185 0.000 1.063 75 M CA 4.044 59.245 55.300 -0.164 0.000 1.097 75 M CB 0.048 32.660 32.600 0.020 0.000 1.382 75 M HN -0.395 7.642 8.290 -0.229 0.115 0.413 76 Y N -1.247 118.762 120.300 -0.484 0.000 2.457 76 Y HA -0.233 4.154 4.550 -0.271 0.000 0.292 76 Y C 1.942 177.847 175.900 0.009 0.000 1.125 76 Y CA 1.232 59.127 58.100 -0.342 0.000 1.254 76 Y CB -0.637 37.505 38.460 -0.531 0.000 1.012 76 Y HN -0.290 7.599 8.280 -0.448 0.122 0.555 77 F N -1.159 118.813 119.950 0.037 0.000 2.234 77 F HA -0.308 4.231 4.527 0.020 0.000 0.299 77 F C 2.302 178.174 175.800 0.120 0.000 1.087 77 F CA 2.130 60.151 58.000 0.036 0.000 1.340 77 F CB -0.503 38.495 39.000 -0.004 0.000 1.031 77 F HN -0.213 7.913 8.300 0.016 0.184 0.500 78 T N -1.394 113.325 114.554 0.275 0.000 3.010 78 T HA -0.126 4.580 4.350 0.593 0.000 0.252 78 T C 1.619 176.503 174.700 0.307 0.000 1.047 78 T CA 2.931 65.189 62.100 0.262 0.000 1.140 78 T CB 0.365 69.115 68.868 -0.197 0.000 0.885 78 T HN -0.527 7.715 8.240 0.182 0.108 0.464 79 Y N 3.523 123.867 120.300 0.074 0.000 2.224 79 Y HA -0.390 4.139 4.550 -0.035 0.000 0.289 79 Y C 1.477 177.396 175.900 0.030 0.000 1.146 79 Y CA 3.485 61.548 58.100 -0.061 0.000 1.182 79 Y CB -0.022 38.294 38.460 -0.241 0.000 0.983 79 Y HN 0.270 8.626 8.280 0.303 0.106 0.524 80 K N -1.711 118.833 120.400 0.240 0.000 2.148 80 K HA -0.329 4.071 4.320 0.133 0.000 0.204 80 K C 2.120 178.812 176.600 0.154 0.000 1.050 80 K CA 3.190 59.564 56.287 0.146 0.000 0.942 80 K CB -0.238 32.299 32.500 0.061 0.000 0.724 80 K HN -0.029 8.297 8.250 0.342 0.130 0.446 81 V N -0.900 119.118 119.914 0.173 0.000 2.287 81 V HA -0.407 3.757 4.120 0.074 0.000 0.248 81 V C 2.449 178.613 176.094 0.118 0.000 1.053 81 V CA 3.691 66.065 62.300 0.124 0.000 1.027 81 V CB -0.198 31.714 31.823 0.147 0.000 0.646 81 V HN -0.742 7.474 8.190 0.221 0.106 0.447 82 R N -2.851 117.756 120.500 0.178 0.000 2.275 82 R HA -0.146 4.225 4.340 0.052 0.000 0.199 82 R C 1.896 178.242 176.300 0.078 0.000 0.989 82 R CA 2.214 58.386 56.100 0.121 0.000 1.016 82 R CB 0.105 30.496 30.300 0.152 0.000 0.918 82 R HN -0.813 7.595 8.270 0.229 0.000 0.473 83 Y N -2.797 117.441 120.300 -0.104 0.000 2.478 83 Y HA 0.136 4.612 4.550 -0.123 0.000 0.261 83 Y C 1.443 177.313 175.900 -0.051 0.000 1.127 83 Y CA 1.291 59.325 58.100 -0.109 0.000 1.288 83 Y CB 0.204 38.578 38.460 -0.143 0.000 1.084 83 Y HN -0.536 7.800 8.280 0.374 0.168 0.530 84 T N 2.550 117.164 114.554 0.100 0.000 2.915 84 T HA -0.282 4.095 4.350 0.045 0.000 0.269 84 T C 0.553 175.256 174.700 0.005 0.000 1.071 84 T CA 3.316 65.442 62.100 0.042 0.000 1.132 84 T CB -0.546 68.339 68.868 0.028 0.000 0.878 84 T HN -0.035 8.124 8.240 0.119 0.153 0.479 85 N N -0.786 117.904 118.700 -0.017 0.000 2.273 85 N HA 0.199 4.922 4.740 -0.028 0.000 0.231 85 N C -1.072 174.396 175.510 -0.070 0.000 1.134 85 N CA -0.212 52.815 53.050 -0.037 0.000 0.856 85 N CB 0.154 38.620 38.487 -0.035 0.000 1.068 85 N HN -0.425 7.922 8.380 -0.014 0.025 0.510 86 S N 0.687 116.329 115.700 -0.097 0.000 2.612 86 S HA 0.010 4.391 4.470 -0.148 0.000 0.193 86 S C 0.327 174.872 174.600 -0.091 0.000 0.898 86 S CA 0.610 58.719 58.200 -0.153 0.000 0.872 86 S CB 1.034 64.036 63.200 -0.329 0.000 0.843 86 S HN -0.452 7.631 8.310 -0.071 0.185 0.611 87 S N 0.675 116.337 115.700 -0.063 0.000 3.866 87 S HA -0.211 4.265 4.470 0.009 0.000 0.427 87 S C -0.924 173.661 174.600 -0.024 0.000 0.891 87 S CA 0.617 58.806 58.200 -0.019 0.000 1.275 87 S CB -0.368 62.822 63.200 -0.016 0.000 0.872 87 S HN 0.346 8.616 8.310 -0.067 0.000 0.562 88 T N -0.015 114.523 114.554 -0.026 0.000 3.764 88 T HA 0.095 4.440 4.350 -0.007 0.000 0.300 88 T C 0.059 174.765 174.700 0.009 0.000 0.943 88 T CA 1.256 63.345 62.100 -0.018 0.000 1.151 88 T CB 0.780 69.618 68.868 -0.050 0.000 1.116 88 T HN -0.114 8.111 8.240 -0.025 0.000 0.483 89 E N 1.068 121.274 120.200 0.011 0.000 2.307 89 E HA 0.159 4.551 4.350 0.070 0.000 0.192 89 E C -0.290 176.410 176.600 0.167 0.000 0.967 89 E CA -0.760 55.685 56.400 0.075 0.000 1.042 89 E CB 1.623 31.361 29.700 0.064 0.000 1.126 89 E HN -0.008 8.327 8.360 -0.042 0.000 0.484 90 I N 0.800 121.538 120.570 0.279 0.000 6.382 90 I HA -0.252 4.406 4.170 0.814 0.000 0.126 90 I C -1.741 174.589 176.117 0.355 0.000 1.458 90 I CA -0.407 61.178 61.300 0.474 0.000 2.495 90 I CB -0.881 37.322 38.000 0.338 0.000 2.764 90 I HN 0.139 8.463 8.210 0.189 0.000 0.289 91 P HA 0.091 4.626 4.420 0.193 0.000 0.323 91 P C -0.895 176.531 177.300 0.210 0.000 1.319 91 P CA -0.424 62.825 63.100 0.249 0.000 0.741 91 P CB 0.807 32.645 31.700 0.230 0.000 1.545 92 E N -1.859 118.417 120.200 0.127 0.000 2.292 92 E HA 0.132 4.586 4.350 0.172 0.000 0.272 92 E C -1.011 175.635 176.600 0.076 0.000 0.881 92 E CA -1.327 55.145 56.400 0.121 0.000 0.754 92 E CB 2.244 32.011 29.700 0.110 0.000 1.201 92 E HN -0.122 8.293 8.360 0.092 0.000 0.425 93 F N 3.369 123.182 119.950 -0.227 0.000 2.506 93 F HA 0.016 4.331 4.527 -0.354 0.000 0.351 93 F C -1.102 174.609 175.800 -0.147 0.000 1.136 93 F CA -2.651 55.180 58.000 -0.281 0.000 1.298 93 F CB 0.485 39.282 39.000 -0.339 0.000 1.145 93 F HN 0.043 8.436 8.300 0.154 0.000 0.593 94 P HA 0.108 4.460 4.420 -0.114 0.000 0.276 94 P C -2.021 175.209 177.300 -0.117 0.000 1.230 94 P CA -0.301 62.684 63.100 -0.192 0.000 0.776 94 P CB 0.345 31.881 31.700 -0.273 0.000 0.888 95 I N 0.821 121.359 120.570 -0.052 0.000 2.582 95 I HA 0.164 4.322 4.170 -0.021 0.000 0.292 95 I C -1.087 175.014 176.117 -0.028 0.000 1.066 95 I CA -1.587 59.702 61.300 -0.020 0.000 1.053 95 I CB 1.582 39.593 38.000 0.019 0.000 1.241 95 I HN 0.011 8.194 8.210 -0.046 0.000 0.421 96 A N 7.784 130.587 122.820 -0.029 0.000 2.557 96 A HA 0.556 4.862 4.320 -0.023 0.000 0.292 96 A C -2.885 174.684 177.584 -0.026 0.000 1.139 96 A CA -0.871 51.148 52.037 -0.030 0.000 0.665 96 A CB 0.953 19.926 19.000 -0.045 0.000 1.285 96 A HN 0.214 8.349 8.150 -0.026 0.000 0.433 97 P HA 0.088 4.497 4.420 -0.017 0.000 0.241 97 P C -1.637 175.642 177.300 -0.035 0.000 1.760 97 P CA 0.882 63.968 63.100 -0.024 0.000 1.081 97 P CB -1.168 30.519 31.700 -0.021 0.000 1.975 98 E N -0.941 119.234 120.200 -0.042 0.000 1.637 98 E HA 0.041 4.351 4.350 -0.067 0.000 0.219 98 E C -1.398 175.150 176.600 -0.085 0.000 1.053 98 E CA 0.539 56.898 56.400 -0.067 0.000 1.275 98 E CB 2.264 31.922 29.700 -0.071 0.000 4.322 98 E HN 0.472 8.773 8.360 -0.033 0.039 0.847 99 I N -0.347 120.190 120.570 -0.055 0.000 2.692 99 I HA 0.269 4.426 4.170 -0.022 0.000 0.293 99 I C -2.097 174.029 176.117 0.015 0.000 1.200 99 I CA -1.218 60.067 61.300 -0.026 0.000 1.036 99 I CB 2.105 40.079 38.000 -0.043 0.000 1.258 99 I HN -0.452 7.731 8.210 -0.045 0.000 0.421 100 A N 6.983 129.835 122.820 0.053 0.000 3.441 100 A HA -0.196 4.166 4.320 0.071 0.000 0.197 100 A C -0.115 177.498 177.584 0.047 0.000 0.732 100 A CA 1.214 53.283 52.037 0.054 0.000 2.245 100 A CB -1.091 17.930 19.000 0.036 0.000 0.510 100 A HN 0.186 8.385 8.150 0.082 0.000 0.589 101 L N 0.125 121.373 121.223 0.041 0.000 2.012 101 L HA -0.395 3.962 4.340 0.027 0.000 0.210 101 L C 1.653 178.548 176.870 0.041 0.000 1.073 101 L CA 3.310 58.171 54.840 0.035 0.000 0.748 101 L CB -0.342 41.734 42.059 0.029 0.000 0.891 101 L HN 0.230 8.419 8.230 0.035 0.062 0.431 102 E N -1.169 119.070 120.200 0.064 0.000 2.110 102 E HA -0.338 4.033 4.350 0.034 0.000 0.193 102 E C 1.712 178.324 176.600 0.020 0.000 0.988 102 E CA 2.777 59.207 56.400 0.049 0.000 0.804 102 E CB -1.084 28.672 29.700 0.093 0.000 0.745 102 E HN 0.343 8.757 8.360 0.091 0.000 0.458 103 L N -2.169 119.070 121.223 0.028 0.000 2.191 103 L HA -0.176 4.196 4.340 -0.024 -0.046 0.212 103 L C 2.994 179.870 176.870 0.011 0.000 1.103 103 L CA 2.019 56.862 54.840 0.005 0.000 0.769 103 L CB -0.826 41.248 42.059 0.025 0.000 0.908 103 L HN -0.218 7.943 8.230 0.052 0.100 0.438 104 L N -0.501 120.734 121.223 0.020 0.000 1.963 104 L HA -0.495 3.858 4.340 0.023 0.000 0.220 104 L C 1.775 178.659 176.870 0.023 0.000 1.076 104 L CA 3.363 58.215 54.840 0.021 0.000 0.772 104 L CB -0.309 41.762 42.059 0.019 0.000 0.892 104 L HN -0.528 7.564 8.230 0.025 0.153 0.435 105 M N -3.673 115.937 119.600 0.017 0.000 2.435 105 M HA -0.185 4.319 4.480 0.040 0.000 0.265 105 M C 1.907 178.240 176.300 0.054 0.000 1.104 105 M CA 2.711 58.026 55.300 0.025 0.000 1.140 105 M CB 0.219 32.813 32.600 -0.010 0.000 1.372 105 M HN -0.548 7.748 8.290 0.010 0.000 0.456 106 A N -0.607 122.225 122.820 0.020 0.000 1.855 106 A HA -0.118 4.256 4.320 0.091 0.000 0.213 106 A C 1.347 178.940 177.584 0.015 0.000 1.195 106 A CA 3.014 55.064 52.037 0.021 0.000 0.610 106 A CB -0.919 18.037 19.000 -0.073 0.000 0.837 106 A HN 0.264 8.356 8.150 -0.000 0.058 0.444 107 A N -1.042 121.762 122.820 -0.028 0.000 1.883 107 A HA -0.358 3.885 4.320 -0.127 0.000 0.217 107 A C 2.296 179.867 177.584 -0.022 0.000 1.186 107 A CA 3.027 55.029 52.037 -0.060 0.000 0.624 107 A CB -0.855 18.123 19.000 -0.038 0.000 0.822 107 A HN 0.198 8.166 8.150 -0.021 0.169 0.444 108 N N -1.427 117.286 118.700 0.022 0.000 2.244 108 N HA -0.252 4.493 4.740 0.007 0.000 0.183 108 N C 1.354 176.907 175.510 0.073 0.000 1.016 108 N CA 2.473 55.545 53.050 0.036 0.000 0.866 108 N CB -0.006 38.510 38.487 0.049 0.000 0.980 108 N HN -0.617 7.781 8.380 0.030 0.000 0.430 109 F N 0.109 120.033 119.950 -0.043 0.000 2.451 109 F HA -0.205 4.319 4.527 -0.005 0.000 0.299 109 F C -0.756 175.040 175.800 -0.007 0.000 1.101 109 F CA 1.276 59.260 58.000 -0.028 0.000 1.436 109 F CB 0.368 39.333 39.000 -0.058 0.000 1.074 109 F HN -0.599 7.628 8.300 0.218 0.205 0.553 110 L N -2.163 118.897 121.223 -0.272 0.000 3.001 110 L HA 0.261 4.316 4.340 -0.475 0.000 0.234 110 L C -0.730 176.089 176.870 -0.086 0.000 1.321 110 L CA -1.260 53.428 54.840 -0.253 0.000 1.138 110 L CB -1.652 40.377 42.059 -0.050 0.000 1.503 110 L HN -0.818 7.195 8.230 -0.081 0.168 0.487 111 D N -1.672 118.653 120.400 -0.125 0.000 3.217 111 D HA -0.421 4.185 4.640 -0.057 0.000 0.191 111 D C -1.391 174.891 176.300 -0.031 0.000 1.359 111 D CA 2.672 56.633 54.000 -0.065 0.000 1.042 111 D CB 0.110 40.863 40.800 -0.078 0.000 0.593 111 D HN -0.730 7.442 8.370 -0.185 0.087 0.656 112 C N 0.000 119.281 119.300 -0.032 0.000 2.653 112 C HA 0.000 4.430 4.460 -0.050 0.000 0.325 112 C CA 0.000 58.989 59.018 -0.048 0.000 1.963 112 C CB 0.000 27.698 27.740 -0.070 0.000 2.134 112 C HN 0.000 8.204 8.230 -0.043 0.000 0.568