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 2sob_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATSTKKLHKE PATLIKAIDG DTVKLMYKGQ PMTFRLLLVD TPETKHPKKG DATA SEQUENCE VEKYGPEASA FTKKMLENAK KIEVEFDKGQ RTDKYGRVLA YIYADGKMVN DATA SEQUENCE EAL 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 A HA 0.000 4.320 4.320 0.001 0.000 0.244 1 A C 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 T N -0.588 113.967 114.554 0.002 0.000 2.908 2 T HA 0.237 4.589 4.350 0.003 0.000 0.290 2 T C -0.083 174.619 174.700 0.002 0.000 1.034 2 T CA -0.365 61.736 62.100 0.003 0.000 1.010 2 T CB 1.615 70.485 68.868 0.004 0.000 1.068 2 T HN -0.062 8.179 8.240 0.002 0.000 0.481 3 S N 3.422 119.123 115.700 0.002 0.000 2.503 3 S HA -0.002 4.468 4.470 0.000 0.000 0.317 3 S C -0.081 174.518 174.600 -0.002 0.000 1.162 3 S CA 1.141 59.341 58.200 0.000 0.000 1.124 3 S CB 0.210 63.411 63.200 0.000 0.000 1.207 3 S HN 0.316 8.627 8.310 0.002 0.000 0.538 4 T N 4.659 119.211 114.554 -0.004 0.000 3.442 4 T HA 0.085 4.430 4.350 -0.008 0.000 0.295 4 T C -1.701 172.987 174.700 -0.019 0.000 1.007 4 T CA -0.258 61.837 62.100 -0.007 0.000 0.962 4 T CB 0.118 68.988 68.868 0.003 0.000 1.187 4 T HN 0.078 8.316 8.240 -0.003 0.000 0.490 5 K N 1.137 121.525 120.400 -0.021 0.000 2.159 5 K HA 0.087 4.388 4.320 -0.031 0.000 0.266 5 K C -0.161 176.410 176.600 -0.048 0.000 0.975 5 K CA -0.404 55.867 56.287 -0.026 0.000 0.865 5 K CB 0.854 33.351 32.500 -0.004 0.000 1.087 5 K HN -0.390 7.851 8.250 -0.014 0.000 0.446 6 K N 0.712 121.064 120.400 -0.080 0.000 2.469 6 K HA 0.007 4.287 4.320 -0.066 0.000 0.143 6 K C -1.669 174.834 176.600 -0.163 0.000 2.062 6 K CA 0.080 56.300 56.287 -0.112 0.000 1.292 6 K CB 0.340 32.753 32.500 -0.146 0.000 2.267 6 K HN 0.588 8.790 8.250 -0.079 0.000 0.535 7 L N -2.600 118.488 121.223 -0.224 0.000 1.096 7 L HA -0.334 4.059 4.340 -0.133 -0.133 0.399 7 L C -0.801 175.868 176.870 -0.336 0.000 1.003 7 L CA 0.467 55.178 54.840 -0.217 0.000 1.217 7 L CB -0.682 41.285 42.059 -0.154 0.000 0.817 7 L HN -0.400 7.689 8.230 -0.235 0.000 0.447 8 H N 4.089 123.102 119.070 -0.095 0.000 3.014 8 H HA 0.070 4.564 4.556 -0.104 0.000 0.152 8 H C -1.384 173.816 175.328 -0.213 0.000 1.504 8 H CA 0.919 56.890 56.048 -0.128 0.000 1.589 8 H CB 1.509 31.214 29.762 -0.096 0.000 1.313 8 H HN -0.146 8.021 8.280 -0.085 0.062 0.770 9 K N -5.136 115.235 120.400 -0.049 0.000 2.609 9 K HA 0.132 4.610 4.320 -0.209 -0.284 0.261 9 K C -2.387 174.138 176.600 -0.126 0.000 0.945 9 K CA -0.530 55.672 56.287 -0.142 0.000 0.898 9 K CB 2.311 34.745 32.500 -0.110 0.000 1.349 9 K HN -0.149 8.116 8.250 0.025 0.000 0.420 10 E N 1.366 121.479 120.200 -0.145 0.000 2.388 10 E HA 0.252 4.561 4.350 -0.069 0.000 0.289 10 E C -2.951 173.611 176.600 -0.065 0.000 0.944 10 E CA -3.067 53.276 56.400 -0.096 0.000 0.792 10 E CB 4.234 33.878 29.700 -0.093 0.000 1.239 10 E HN -0.085 8.104 8.360 -0.159 0.075 0.412 11 P HA 0.095 4.712 4.420 -0.007 -0.202 0.269 11 P C -1.652 175.645 177.300 -0.004 0.000 1.217 11 P CA -0.270 62.821 63.100 -0.016 0.000 0.783 11 P CB 0.665 32.356 31.700 -0.014 0.000 0.898 12 A N -0.773 122.056 122.820 0.014 0.000 3.005 12 A HA 0.593 5.158 4.320 0.046 -0.217 0.282 12 A C -1.572 176.039 177.584 0.044 0.000 1.218 12 A CA -1.243 50.819 52.037 0.042 0.000 0.703 12 A CB 3.428 22.458 19.000 0.050 0.000 1.387 12 A HN 0.080 8.239 8.150 0.014 0.000 0.592 13 T N 0.610 115.205 114.554 0.069 0.000 3.237 13 T HA 0.178 4.556 4.350 0.046 0.000 0.319 13 T C -1.139 173.608 174.700 0.078 0.000 1.037 13 T CA -0.528 61.608 62.100 0.061 0.000 1.048 13 T CB 1.590 70.490 68.868 0.054 0.000 1.081 13 T HN -0.169 8.196 8.240 0.097 -0.066 0.455 14 L N 6.113 127.374 121.223 0.064 0.000 2.615 14 L HA -0.023 4.368 4.340 0.085 0.000 0.271 14 L C -1.442 175.473 176.870 0.075 0.000 1.183 14 L CA 0.748 55.631 54.840 0.071 0.000 0.933 14 L CB -1.609 40.481 42.059 0.052 0.000 1.199 14 L HN 0.567 8.827 8.230 0.051 0.000 0.487 15 I N 5.809 126.437 120.570 0.096 0.000 3.132 15 I HA -0.017 4.196 4.170 0.072 0.000 0.255 15 I C -0.279 175.883 176.117 0.076 0.000 1.118 15 I CA 1.059 62.411 61.300 0.088 0.000 1.463 15 I CB 1.269 39.337 38.000 0.112 0.000 1.356 15 I HN 0.461 8.741 8.210 0.116 0.000 0.463 16 K N -3.387 117.066 120.400 0.089 0.000 2.535 16 K HA 0.123 4.481 4.320 0.063 0.000 0.310 16 K C -1.684 174.970 176.600 0.089 0.000 1.178 16 K CA -0.203 56.129 56.287 0.075 0.000 1.052 16 K CB 0.697 33.234 32.500 0.062 0.000 1.364 16 K HN -0.478 7.840 8.250 0.113 0.000 0.475 17 A N 3.971 126.842 122.820 0.085 0.000 2.438 17 A HA 0.080 4.466 4.320 0.111 0.000 0.280 17 A C -0.323 177.314 177.584 0.088 0.000 1.160 17 A CA 0.358 52.451 52.037 0.094 0.000 0.821 17 A CB -0.200 18.850 19.000 0.083 0.000 1.101 17 A HN 0.297 8.491 8.150 0.073 0.000 0.515 18 I N 3.276 123.897 120.570 0.085 0.000 2.162 18 I HA -0.261 3.947 4.170 0.063 0.000 0.238 18 I C -0.008 176.140 176.117 0.053 0.000 1.076 18 I CA 3.103 64.442 61.300 0.065 0.000 1.353 18 I CB 0.780 38.813 38.000 0.054 0.000 1.063 18 I HN 0.183 8.453 8.210 0.099 0.000 0.408 19 D N -5.381 115.049 120.400 0.051 0.000 3.158 19 D HA 0.185 4.826 4.640 0.003 0.000 0.314 19 D C 1.149 177.470 176.300 0.035 0.000 1.308 19 D CA -0.988 53.026 54.000 0.023 0.000 1.001 19 D CB 2.064 42.869 40.800 0.008 0.000 1.389 19 D HN -0.554 7.736 8.370 0.068 0.121 0.595 20 G N 0.776 109.587 108.800 0.019 0.000 2.736 20 G HA2 -0.299 3.666 3.960 0.009 0.000 0.214 20 G HA3 -0.299 3.669 3.960 0.014 0.000 0.214 20 G C 0.160 175.098 174.900 0.063 0.000 1.327 20 G CA 1.822 46.935 45.100 0.022 0.000 0.818 20 G HN 0.460 8.751 8.290 0.002 0.000 0.611 21 D N 0.336 120.808 120.400 0.119 0.000 2.219 21 D HA -0.070 4.784 4.640 0.357 0.000 0.205 21 D C 0.466 176.910 176.300 0.240 0.000 0.970 21 D CA 2.502 56.674 54.000 0.286 0.000 0.851 21 D CB -0.107 40.905 40.800 0.354 0.000 0.943 21 D HN 0.191 8.620 8.370 0.099 0.000 0.488 22 T N 1.526 116.168 114.554 0.146 0.000 2.779 22 T HA 0.096 4.681 4.350 0.139 -0.151 0.296 22 T C -0.922 173.867 174.700 0.149 0.000 0.938 22 T CA 1.231 63.407 62.100 0.127 0.000 1.119 22 T CB -0.252 68.659 68.868 0.070 0.000 0.891 22 T HN -0.267 8.017 8.240 0.110 0.021 0.526 23 V N 0.628 120.670 119.914 0.212 0.000 2.851 23 V HA 0.394 4.613 4.120 0.165 0.000 0.307 23 V C -2.586 173.696 176.094 0.313 0.000 1.129 23 V CA -2.518 59.919 62.300 0.228 0.000 0.932 23 V CB 3.326 35.284 31.823 0.224 0.000 1.024 23 V HN -0.024 8.316 8.190 0.251 0.000 0.426 24 K N 6.026 126.567 120.400 0.234 0.000 2.240 24 K HA 0.816 5.538 4.320 0.286 -0.230 0.271 24 K C -1.310 175.461 176.600 0.286 0.000 1.018 24 K CA -1.156 55.281 56.287 0.249 0.000 0.874 24 K CB 0.963 33.549 32.500 0.144 0.000 1.098 24 K HN -0.037 8.218 8.250 0.175 0.100 0.458 25 L N -1.709 119.776 121.223 0.437 0.000 2.775 25 L HA 0.807 5.438 4.340 0.226 -0.155 0.263 25 L C -1.651 175.479 176.870 0.433 0.000 1.017 25 L CA -1.101 53.939 54.840 0.334 0.000 0.891 25 L CB 3.958 46.146 42.059 0.215 0.000 1.482 25 L HN -0.356 8.256 8.230 0.637 0.000 0.410 26 M N -0.132 119.637 119.600 0.281 0.000 2.080 26 M HA 0.495 5.440 4.480 0.394 -0.229 0.350 26 M C 0.098 176.535 176.300 0.227 0.000 1.143 26 M CA -0.599 54.865 55.300 0.273 0.000 1.064 26 M CB 0.249 32.929 32.600 0.133 0.000 1.429 26 M HN -0.064 8.404 8.290 0.194 -0.062 0.418 27 Y N 2.793 123.231 120.300 0.229 0.000 2.337 27 Y HA -0.019 4.669 4.550 -0.009 -0.144 0.293 27 Y C -0.223 175.717 175.900 0.066 0.000 1.123 27 Y CA 1.112 59.262 58.100 0.083 0.000 1.201 27 Y CB 0.818 39.331 38.460 0.089 0.000 1.011 27 Y HN 0.145 8.946 8.280 0.868 0.000 0.545 28 K N 0.879 120.645 120.400 -1.058 0.000 3.123 28 K HA 0.102 4.103 4.320 -0.531 0.000 0.209 28 K C -0.124 176.268 176.600 -0.347 0.000 1.132 28 K CA -0.586 55.208 56.287 -0.822 0.000 0.992 28 K CB -0.554 31.214 32.500 -1.221 0.000 0.773 28 K HN -0.557 7.193 8.250 -0.834 0.000 0.458 29 G N -1.219 107.476 108.800 -0.175 0.000 2.153 29 G HA2 -0.441 3.502 3.960 -0.028 0.000 0.252 29 G HA3 -0.441 3.478 3.960 -0.068 0.000 0.252 29 G C -1.400 173.491 174.900 -0.014 0.000 0.994 29 G CA 0.806 45.868 45.100 -0.063 0.000 0.698 29 G HN -0.150 8.048 8.290 -0.153 0.000 0.521 30 Q N -0.780 119.031 119.800 0.017 0.000 2.339 30 Q HA 0.491 4.872 4.340 0.069 0.000 0.268 30 Q C -2.210 173.900 176.000 0.183 0.000 1.027 30 Q CA -4.154 51.708 55.803 0.098 0.000 0.759 30 Q CB 2.147 30.961 28.738 0.127 0.000 1.244 30 Q HN -0.253 7.954 8.270 -0.022 0.050 0.464 31 P HA -0.019 4.516 4.420 0.192 0.000 0.264 31 P C -1.249 176.123 177.300 0.120 0.000 1.229 31 P CA 0.594 63.781 63.100 0.145 0.000 0.780 31 P CB -0.114 31.643 31.700 0.095 0.000 0.808 32 M N 3.748 123.427 119.600 0.132 0.000 3.321 32 M HA 0.353 4.806 4.480 -0.045 0.000 0.314 32 M C -2.026 174.164 176.300 -0.182 0.000 1.413 32 M CA -0.814 54.438 55.300 -0.080 0.000 0.768 32 M CB 4.441 36.901 32.600 -0.233 0.000 1.997 32 M HN -0.094 8.354 8.290 0.265 0.000 0.433 33 T N 0.628 114.886 114.554 -0.493 0.000 2.952 33 T HA 0.693 5.274 4.350 -0.010 -0.237 0.305 33 T C -1.834 172.492 174.700 -0.623 0.000 1.064 33 T CA -1.345 60.569 62.100 -0.311 0.000 1.008 33 T CB 1.674 70.479 68.868 -0.105 0.000 1.078 33 T HN -0.175 7.712 8.240 -0.589 0.000 0.459 34 F N 4.246 124.211 119.950 0.027 0.000 2.493 34 F HA 0.606 5.291 4.527 -0.114 -0.227 0.329 34 F C -0.038 175.758 175.800 -0.006 0.000 1.126 34 F CA -1.811 56.166 58.000 -0.040 0.000 0.937 34 F CB 1.962 40.951 39.000 -0.018 0.000 1.146 34 F HN 0.274 8.863 8.300 0.483 0.000 0.442 35 R N 2.183 122.719 120.500 0.059 0.000 2.276 35 R HA 0.174 4.717 4.340 0.145 -0.116 0.195 35 R C 0.607 176.837 176.300 -0.116 0.000 0.908 35 R CA -0.157 55.970 56.100 0.044 0.000 1.083 35 R CB 1.934 32.240 30.300 0.011 0.000 1.182 35 R HN 0.106 8.360 8.270 -0.027 0.000 0.608 36 L N -2.744 118.341 121.223 -0.230 0.000 3.730 36 L HA -0.457 3.636 4.340 -0.307 0.064 0.053 36 L C -0.539 176.192 176.870 -0.231 0.000 4.266 36 L CA 2.634 57.231 54.840 -0.404 0.000 0.726 36 L CB -1.169 40.223 42.059 -1.112 0.000 3.467 36 L HN -0.431 7.718 8.230 -0.160 -0.014 0.870 37 L N -0.714 120.408 121.223 -0.168 0.000 2.513 37 L HA 0.152 4.477 4.340 -0.024 0.000 0.222 37 L C -0.463 176.426 176.870 0.032 0.000 1.096 37 L CA -0.210 54.629 54.840 -0.001 0.000 0.857 37 L CB 1.213 43.341 42.059 0.115 0.000 1.026 37 L HN -0.311 7.746 8.230 -0.257 0.019 0.469 38 L N -3.856 117.396 121.223 0.048 0.000 1.152 38 L HA -0.375 4.001 4.340 0.060 0.000 0.395 38 L C -1.132 175.778 176.870 0.067 0.000 1.003 38 L CA 0.574 55.444 54.840 0.051 0.000 1.222 38 L CB -0.225 41.842 42.059 0.013 0.000 0.742 38 L HN -0.481 7.622 8.230 0.045 0.154 0.402 39 V N 7.090 127.046 119.914 0.069 0.000 3.994 39 V HA -0.187 4.048 4.120 0.061 -0.078 0.269 39 V C -0.034 176.075 176.094 0.025 0.000 0.932 39 V CA -0.313 62.017 62.300 0.050 0.000 0.938 39 V CB 0.897 32.742 31.823 0.037 0.000 1.214 39 V HN 0.518 8.752 8.190 0.072 0.000 0.423 40 D N -2.374 118.031 120.400 0.010 0.000 3.256 40 D HA 0.115 4.756 4.640 0.002 0.000 0.332 40 D C -0.667 175.627 176.300 -0.010 0.000 1.327 40 D CA 0.537 54.538 54.000 0.002 0.000 0.735 40 D CB -0.165 40.638 40.800 0.005 0.000 1.280 40 D HN 0.284 8.657 8.370 0.005 0.000 0.572 41 T N 0.303 114.847 114.554 -0.017 0.000 2.735 41 T HA 0.026 4.352 4.350 -0.039 0.000 0.256 41 T C -1.014 173.675 174.700 -0.019 0.000 1.042 41 T CA 1.677 63.759 62.100 -0.030 0.000 1.147 41 T CB -1.158 67.686 68.868 -0.040 0.000 0.865 41 T HN -0.065 8.168 8.240 -0.012 0.000 0.421 42 P HA -0.070 4.346 4.420 -0.006 0.000 0.269 42 P C -1.508 175.789 177.300 -0.005 0.000 1.252 42 P CA 0.250 63.344 63.100 -0.010 0.000 0.780 42 P CB -0.371 31.320 31.700 -0.016 0.000 0.829 43 E N 6.439 126.644 120.200 0.009 0.000 2.593 43 E HA 0.241 4.591 4.350 0.001 0.000 0.232 43 E C -1.218 175.393 176.600 0.018 0.000 1.026 43 E CA -0.932 55.477 56.400 0.015 0.000 0.772 43 E CB -0.338 29.380 29.700 0.029 0.000 1.310 43 E HN 0.176 8.547 8.360 0.019 0.000 0.413 44 T N 1.198 115.729 114.554 -0.039 0.000 0.709 44 T HA -0.360 3.907 4.350 -0.139 0.000 0.756 44 T C -1.249 173.330 174.700 -0.202 0.000 0.989 44 T CA 0.969 62.982 62.100 -0.145 0.000 3.990 44 T CB 0.493 69.245 68.868 -0.193 0.000 2.255 44 T HN -0.061 8.157 8.240 -0.036 0.000 0.391 45 K N 4.496 124.791 120.400 -0.175 0.000 2.316 45 K HA -0.094 4.216 4.320 -0.017 0.000 0.289 45 K C -0.010 176.470 176.600 -0.201 0.000 1.070 45 K CA -0.095 56.127 56.287 -0.107 0.000 0.928 45 K CB 0.380 32.844 32.500 -0.060 0.000 1.039 45 K HN 0.204 8.365 8.250 -0.148 0.000 0.480 46 H N 6.223 125.286 119.070 -0.011 0.000 2.482 46 H HA 0.198 4.749 4.556 -0.009 0.000 0.344 46 H C -1.088 174.235 175.328 -0.009 0.000 1.151 46 H CA -2.100 53.942 56.048 -0.009 0.000 1.300 46 H CB 0.076 29.833 29.762 -0.009 0.000 1.494 46 H HN 0.149 8.540 8.280 0.184 0.000 0.542 47 P HA -0.163 4.275 4.420 0.030 0.000 0.215 47 P C -0.568 176.765 177.300 0.055 0.000 1.157 47 P CA 0.832 63.964 63.100 0.053 0.000 0.863 47 P CB 0.133 31.858 31.700 0.041 0.000 0.787 48 K N -0.311 120.129 120.400 0.068 0.000 2.258 48 K HA -0.024 4.311 4.320 0.025 0.000 0.264 48 K C -0.539 176.082 176.600 0.035 0.000 1.007 48 K CA -0.474 55.835 56.287 0.037 0.000 0.941 48 K CB 0.724 33.235 32.500 0.019 0.000 0.966 48 K HN -0.447 7.860 8.250 0.095 0.000 0.480 49 K N 1.167 121.578 120.400 0.017 0.000 2.368 49 K HA -0.056 4.276 4.320 0.020 0.000 0.282 49 K C 0.491 177.094 176.600 0.005 0.000 1.035 49 K CA 0.320 56.615 56.287 0.014 0.000 0.973 49 K CB 0.146 32.650 32.500 0.007 0.000 0.957 49 K HN 0.171 8.428 8.250 0.012 0.000 0.474 50 G N 4.601 113.405 108.800 0.008 0.000 3.223 50 G HA2 0.086 4.032 3.960 -0.024 0.000 0.198 50 G HA3 0.086 4.045 3.960 -0.002 0.000 0.198 50 G C -0.925 173.970 174.900 -0.007 0.000 1.980 50 G CA 0.264 45.359 45.100 -0.007 0.000 0.828 50 G HN 0.251 8.551 8.290 0.018 0.000 0.680 51 V N 0.452 120.363 119.914 -0.005 0.000 2.950 51 V HA 0.177 4.297 4.120 0.000 0.000 0.295 51 V C -1.546 174.547 176.094 -0.003 0.000 1.297 51 V CA -0.616 61.681 62.300 -0.004 0.000 0.962 51 V CB 3.064 34.881 31.823 -0.009 0.000 1.081 51 V HN -0.317 7.872 8.190 -0.003 0.000 0.432 52 E N 5.952 126.155 120.200 0.005 0.000 2.259 52 E HA 0.187 4.537 4.350 0.000 0.000 0.281 52 E C -0.985 175.620 176.600 0.010 0.000 1.037 52 E CA -0.227 56.177 56.400 0.007 0.000 0.854 52 E CB 0.602 30.313 29.700 0.017 0.000 1.051 52 E HN 0.052 8.418 8.360 0.009 0.000 0.409 53 K N 5.051 125.440 120.400 -0.018 0.000 2.316 53 K HA 0.127 4.448 4.320 0.001 0.000 0.251 53 K C -0.082 176.475 176.600 -0.071 0.000 0.934 53 K CA -0.703 55.547 56.287 -0.063 0.000 0.802 53 K CB 1.394 33.800 32.500 -0.156 0.000 1.171 53 K HN 0.206 8.440 8.250 -0.026 0.000 0.426 54 Y N 1.841 122.122 120.300 -0.032 0.000 2.263 54 Y HA -0.138 4.399 4.550 -0.022 0.000 0.292 54 Y C -0.560 175.316 175.900 -0.040 0.000 1.130 54 Y CA 0.397 58.478 58.100 -0.031 0.000 1.179 54 Y CB 0.334 38.773 38.460 -0.035 0.000 0.998 54 Y HN 0.254 8.618 8.280 0.139 0.000 0.532 55 G N -3.178 104.997 108.800 -1.042 0.000 2.667 55 G HA2 0.037 3.962 3.960 -0.315 0.000 0.294 55 G HA3 0.037 3.714 3.960 -0.472 0.000 0.294 55 G C -2.796 171.717 174.900 -0.646 0.000 1.467 55 G CA -1.307 43.421 45.100 -0.620 0.000 0.852 55 G HN -0.661 6.545 8.290 -1.806 0.000 0.521 56 P HA 0.073 4.350 4.420 -0.239 0.000 0.310 56 P C -0.457 176.687 177.300 -0.260 0.000 1.309 56 P CA -0.786 62.166 63.100 -0.247 0.000 0.753 56 P CB 0.683 32.301 31.700 -0.136 0.000 1.491 57 E N -1.842 118.267 120.200 -0.152 0.000 2.013 57 E HA -0.300 3.940 4.350 -0.183 0.000 0.194 57 E C 1.897 178.444 176.600 -0.088 0.000 0.973 57 E CA 2.594 58.926 56.400 -0.113 0.000 0.842 57 E CB -0.796 28.905 29.700 0.002 0.000 0.801 57 E HN 0.128 8.426 8.360 -0.105 0.000 0.476 58 A N -0.468 122.404 122.820 0.086 0.000 1.933 58 A HA -0.127 4.561 4.320 0.613 0.000 0.218 58 A C 2.430 180.091 177.584 0.130 0.000 1.175 58 A CA 2.919 55.106 52.037 0.250 0.000 0.628 58 A CB -0.914 18.177 19.000 0.151 0.000 0.814 58 A HN 0.139 8.327 8.150 0.063 0.000 0.444 59 S N -1.821 113.879 115.700 -0.001 0.000 2.419 59 S HA -0.314 4.160 4.470 0.005 0.000 0.233 59 S C 1.697 176.249 174.600 -0.080 0.000 1.016 59 S CA 3.018 61.201 58.200 -0.029 0.000 0.974 59 S CB -0.341 62.830 63.200 -0.049 0.000 0.786 59 S HN 0.238 8.525 8.310 -0.019 0.011 0.492 60 A N 1.135 123.821 122.820 -0.224 0.000 1.902 60 A HA -0.220 4.035 4.320 -0.108 0.000 0.217 60 A C 1.774 179.220 177.584 -0.231 0.000 1.181 60 A CA 2.888 54.764 52.037 -0.267 0.000 0.623 60 A CB -0.873 17.849 19.000 -0.463 0.000 0.818 60 A HN -0.487 7.365 8.150 -0.261 0.141 0.443 61 F N -3.248 116.732 119.950 0.050 0.000 2.234 61 F HA -0.300 4.253 4.527 0.044 0.000 0.299 61 F C 2.768 178.574 175.800 0.011 0.000 1.087 61 F CA 2.684 60.703 58.000 0.031 0.000 1.340 61 F CB -0.780 38.226 39.000 0.010 0.000 1.031 61 F HN -0.645 7.355 8.300 -0.501 0.000 0.500 62 T N 1.783 116.425 114.554 0.146 0.000 2.881 62 T HA -0.251 4.124 4.350 0.042 0.000 0.270 62 T C 1.311 176.036 174.700 0.042 0.000 1.068 62 T CA 3.310 65.443 62.100 0.055 0.000 1.131 62 T CB -0.449 68.423 68.868 0.008 0.000 0.871 62 T HN -0.499 7.715 8.240 0.134 0.106 0.479 63 K N -0.027 120.404 120.400 0.051 0.000 2.209 63 K HA -0.312 4.044 4.320 0.059 0.000 0.204 63 K C 1.133 177.770 176.600 0.061 0.000 1.048 63 K CA 2.731 59.055 56.287 0.062 0.000 0.940 63 K CB -0.143 32.412 32.500 0.093 0.000 0.729 63 K HN -0.382 7.752 8.250 0.042 0.142 0.451 64 K N -1.616 118.826 120.400 0.070 0.000 2.155 64 K HA -0.209 4.141 4.320 0.050 0.000 0.203 64 K C 1.925 178.553 176.600 0.047 0.000 1.052 64 K CA 2.287 58.612 56.287 0.064 0.000 0.948 64 K CB 0.004 32.561 32.500 0.096 0.000 0.728 64 K HN -0.562 7.588 8.250 0.088 0.153 0.448 65 M N -0.220 119.403 119.600 0.038 0.000 3.759 65 M HA -0.113 4.375 4.480 0.014 0.000 0.190 65 M C -0.915 175.391 176.300 0.011 0.000 1.478 65 M CA -0.040 55.267 55.300 0.011 0.000 1.691 65 M CB -2.339 30.250 32.600 -0.019 0.000 1.113 65 M HN -0.574 7.652 8.290 0.047 0.093 0.542 66 L N -3.681 117.559 121.223 0.027 0.000 3.583 66 L HA 0.056 4.417 4.340 0.036 0.000 0.402 66 L C -1.384 175.512 176.870 0.044 0.000 0.981 66 L CA 2.094 56.957 54.840 0.039 0.000 1.807 66 L CB 1.733 43.823 42.059 0.051 0.000 2.565 66 L HN 0.297 8.452 8.230 0.031 0.094 0.547 67 E N 0.072 120.296 120.200 0.040 0.000 2.230 67 E HA -0.134 4.240 4.350 0.040 0.000 0.192 67 E C 0.681 177.297 176.600 0.027 0.000 0.987 67 E CA 2.062 58.483 56.400 0.034 0.000 0.841 67 E CB 0.386 30.102 29.700 0.026 0.000 0.783 67 E HN -0.428 7.854 8.360 0.039 0.101 0.481 68 N N -3.953 114.762 118.700 0.025 0.000 2.194 68 N HA -0.027 4.725 4.740 0.019 0.000 0.231 68 N C -1.150 174.373 175.510 0.021 0.000 1.247 68 N CA -0.545 52.517 53.050 0.021 0.000 0.884 68 N CB 0.565 39.062 38.487 0.017 0.000 1.146 68 N HN -0.718 7.653 8.380 0.028 0.026 0.516 69 A N -0.186 122.648 122.820 0.024 0.000 2.347 69 A HA 0.059 4.559 4.320 0.020 -0.167 0.287 69 A C -0.468 177.130 177.584 0.024 0.000 1.199 69 A CA -0.082 51.968 52.037 0.023 0.000 0.851 69 A CB 0.007 19.021 19.000 0.023 0.000 1.118 69 A HN -0.288 7.878 8.150 0.028 0.000 0.525 70 K N 2.754 123.166 120.400 0.020 0.000 2.063 70 K HA -0.083 4.249 4.320 0.020 0.000 0.204 70 K C 0.943 177.555 176.600 0.018 0.000 1.039 70 K CA 1.183 57.481 56.287 0.018 0.000 0.957 70 K CB 0.512 33.020 32.500 0.014 0.000 0.764 70 K HN -0.262 8.142 8.250 0.018 -0.143 0.447 71 K N -0.347 120.064 120.400 0.018 0.000 2.312 71 K HA -0.018 4.310 4.320 0.014 0.000 0.287 71 K C -1.594 175.021 176.600 0.026 0.000 1.062 71 K CA -0.521 55.776 56.287 0.018 0.000 0.934 71 K CB -0.256 32.254 32.500 0.017 0.000 1.027 71 K HN -0.358 7.903 8.250 0.017 0.000 0.478 72 I N 2.215 122.800 120.570 0.025 0.000 3.002 72 I HA 0.128 4.434 4.170 0.051 -0.106 0.310 72 I C -0.820 175.315 176.117 0.030 0.000 1.087 72 I CA -1.431 59.891 61.300 0.036 0.000 1.017 72 I CB 4.430 42.448 38.000 0.029 0.000 1.226 72 I HN 0.251 8.471 8.210 0.017 0.000 0.443 73 E N 3.058 123.291 120.200 0.055 0.000 4.090 73 E HA 0.203 4.587 4.350 -0.034 -0.055 0.235 73 E C -0.895 175.699 176.600 -0.011 0.000 1.187 73 E CA -1.282 55.122 56.400 0.006 0.000 1.308 73 E CB -0.437 29.269 29.700 0.011 0.000 1.222 73 E HN 0.320 8.659 8.360 0.104 0.084 0.414 74 V N 1.969 121.844 119.914 -0.065 0.000 2.613 74 V HA -0.395 3.942 4.120 0.133 -0.137 0.289 74 V C -0.184 175.709 176.094 -0.335 0.000 0.985 74 V CA 0.694 62.910 62.300 -0.140 0.000 1.181 74 V CB -2.207 29.375 31.823 -0.401 0.000 0.883 74 V HN 0.276 8.428 8.190 -0.064 0.000 0.465 75 E N 8.455 128.620 120.200 -0.059 0.000 2.044 75 E HA 0.095 4.367 4.350 -0.252 -0.074 0.282 75 E C -1.562 175.182 176.600 0.240 0.000 1.031 75 E CA -1.218 55.065 56.400 -0.195 0.000 0.824 75 E CB 0.638 29.896 29.700 -0.737 0.000 1.076 75 E HN -0.339 8.196 8.360 0.291 0.000 0.395 76 F N 4.086 124.037 119.950 0.002 0.000 2.361 76 F HA 0.212 4.742 4.527 0.005 0.000 0.364 76 F C -0.481 175.342 175.800 0.038 0.000 1.120 76 F CA -3.655 54.360 58.000 0.026 0.000 1.102 76 F CB 0.170 39.180 39.000 0.017 0.000 1.183 76 F HN -0.063 8.223 8.300 -0.023 0.000 0.476 77 D N 2.216 122.699 120.400 0.137 0.000 2.419 77 D HA -0.321 4.323 4.640 -0.169 -0.105 0.236 77 D C -0.638 175.692 176.300 0.049 0.000 1.165 77 D CA 0.384 54.374 54.000 -0.018 0.000 0.882 77 D CB 0.863 41.653 40.800 -0.015 0.000 1.201 77 D HN 0.088 8.539 8.370 0.135 0.000 0.443 78 K N 3.316 123.706 120.400 -0.016 0.000 2.473 78 K HA -0.319 4.196 4.320 0.325 0.000 0.277 78 K C 0.512 177.162 176.600 0.085 0.000 1.052 78 K CA 1.495 57.859 56.287 0.130 0.000 1.114 78 K CB 0.026 32.568 32.500 0.071 0.000 0.869 78 K HN 0.007 8.165 8.250 -0.154 0.000 0.481 79 G N 3.690 112.549 108.800 0.099 0.000 2.694 79 G HA2 -0.279 3.707 3.960 0.044 0.000 0.247 79 G HA3 -0.279 3.700 3.960 0.031 0.000 0.247 79 G C -1.339 173.577 174.900 0.026 0.000 0.989 79 G CA -0.570 44.558 45.100 0.047 0.000 1.252 79 G HN -0.005 8.370 8.290 0.141 0.000 0.483 80 Q N -0.319 119.492 119.800 0.018 0.000 2.469 80 Q HA -0.390 3.931 4.340 -0.032 0.000 0.279 80 Q C 0.901 176.862 176.000 -0.065 0.000 1.097 80 Q CA 0.325 56.102 55.803 -0.042 0.000 0.951 80 Q CB 0.591 29.270 28.738 -0.098 0.000 1.297 80 Q HN -0.180 8.111 8.270 0.035 0.000 0.465 81 R N 4.396 124.837 120.500 -0.099 0.000 4.576 81 R HA 0.001 4.304 4.340 -0.062 0.000 0.185 81 R C -0.643 175.607 176.300 -0.084 0.000 1.837 81 R CA -0.394 55.654 56.100 -0.086 0.000 1.520 81 R CB -2.035 28.199 30.300 -0.109 0.000 1.403 81 R HN -0.012 8.178 8.270 -0.133 0.000 0.831 82 T N -0.494 114.018 114.554 -0.071 0.000 2.732 82 T HA 0.047 4.392 4.350 -0.076 -0.041 0.287 82 T C -0.527 174.147 174.700 -0.044 0.000 0.993 82 T CA -0.838 61.222 62.100 -0.066 0.000 0.966 82 T CB 0.944 69.771 68.868 -0.069 0.000 1.047 82 T HN -0.309 7.835 8.240 -0.062 0.059 0.527 83 D N -0.464 119.915 120.400 -0.034 0.000 2.087 83 D HA -0.074 4.554 4.640 -0.019 0.000 0.064 83 D C -0.674 175.621 176.300 -0.009 0.000 1.430 83 D CA 1.229 55.219 54.000 -0.017 0.000 1.105 83 D CB -0.273 40.522 40.800 -0.008 0.000 2.833 83 D HN 0.202 8.546 8.370 -0.042 0.000 0.195 84 K N -0.082 120.328 120.400 0.016 0.000 2.216 84 K HA 0.042 4.367 4.320 0.008 0.000 0.207 84 K C 0.885 177.515 176.600 0.050 0.000 1.041 84 K CA 1.139 57.443 56.287 0.029 0.000 0.966 84 K CB -0.083 32.443 32.500 0.042 0.000 0.955 84 K HN 0.065 8.332 8.250 0.028 0.000 0.468 85 Y N -0.256 120.020 120.300 -0.041 0.000 2.395 85 Y HA -0.071 4.457 4.550 -0.037 0.000 0.293 85 Y C -0.222 175.646 175.900 -0.053 0.000 1.123 85 Y CA 0.412 58.485 58.100 -0.044 0.000 1.227 85 Y CB 0.407 38.837 38.460 -0.050 0.000 1.012 85 Y HN -0.276 8.111 8.280 0.177 0.000 0.552 86 G N 0.050 108.795 108.800 -0.092 0.000 2.289 86 G HA2 -0.289 3.610 3.960 -0.102 0.000 0.280 86 G HA3 -0.289 3.534 3.960 -0.228 0.000 0.280 86 G C -0.713 174.085 174.900 -0.171 0.000 1.089 86 G CA 0.071 45.071 45.100 -0.166 0.000 0.939 86 G HN -0.222 8.055 8.290 0.021 0.025 0.499 87 R N -1.393 119.110 120.500 0.004 0.000 2.840 87 R HA -0.165 4.211 4.340 0.060 0.000 0.282 87 R C 0.035 176.235 176.300 -0.166 0.000 1.133 87 R CA 0.139 56.247 56.100 0.013 0.000 1.208 87 R CB 0.993 31.333 30.300 0.067 0.000 1.160 87 R HN -0.321 7.994 8.270 0.075 0.000 0.576 88 V N 1.720 121.454 119.914 -0.299 0.000 2.008 88 V HA 0.038 3.925 4.120 -0.389 0.000 0.262 88 V C -1.278 174.602 176.094 -0.358 0.000 1.580 88 V CA -0.307 61.724 62.300 -0.448 0.000 1.515 88 V CB -2.126 29.224 31.823 -0.788 0.000 1.474 88 V HN 0.371 8.368 8.190 -0.322 0.000 0.504 89 L N 5.390 126.454 121.223 -0.265 0.000 2.600 89 L HA -0.040 4.332 4.340 -0.162 -0.130 0.278 89 L C -1.241 175.468 176.870 -0.269 0.000 1.139 89 L CA 0.599 55.314 54.840 -0.209 0.000 0.933 89 L CB -2.617 39.344 42.059 -0.163 0.000 1.266 89 L HN -0.271 7.949 8.230 -0.235 -0.131 0.471 90 A N 3.191 125.881 122.820 -0.217 0.000 2.493 90 A HA 0.181 4.369 4.320 -0.220 0.000 0.300 90 A C -2.215 175.344 177.584 -0.042 0.000 1.152 90 A CA -0.771 51.160 52.037 -0.178 0.000 0.643 90 A CB 3.264 22.070 19.000 -0.324 0.000 1.316 90 A HN -0.503 7.688 8.150 -0.086 -0.093 0.469 91 Y N -3.143 117.348 120.300 0.318 0.000 2.524 91 Y HA 0.267 4.906 4.550 0.148 0.000 0.344 91 Y C -1.215 174.878 175.900 0.321 0.000 1.012 91 Y CA -1.585 56.673 58.100 0.263 0.000 1.068 91 Y CB 4.037 42.631 38.460 0.223 0.000 1.249 91 Y HN -0.415 8.130 8.280 0.442 0.000 0.468 92 I N -0.665 120.060 120.570 0.258 0.000 2.392 92 I HA 0.113 4.437 4.170 0.257 0.000 0.295 92 I C -1.164 174.933 176.117 -0.032 0.000 0.985 92 I CA -1.357 60.036 61.300 0.156 0.000 1.221 92 I CB 0.811 38.835 38.000 0.040 0.000 1.366 92 I HN 0.145 8.470 8.210 0.192 0.000 0.467 93 Y N 4.981 125.290 120.300 0.015 0.000 2.747 93 Y HA 0.065 4.694 4.550 0.007 -0.074 0.362 93 Y C -1.942 173.956 175.900 -0.003 0.000 1.026 93 Y CA -1.238 56.867 58.100 0.007 0.000 1.135 93 Y CB -0.690 37.776 38.460 0.010 0.000 1.175 93 Y HN 0.203 8.722 8.280 0.398 0.000 0.643 94 A N 0.246 123.101 122.820 0.060 0.000 2.386 94 A HA 0.220 4.662 4.320 0.060 -0.086 0.311 94 A C -1.442 176.153 177.584 0.020 0.000 1.068 94 A CA -1.539 50.526 52.037 0.045 0.000 0.743 94 A CB 2.964 21.985 19.000 0.035 0.000 1.258 94 A HN -0.496 7.652 8.150 -0.004 0.000 0.429 95 D N 2.324 122.738 120.400 0.023 0.000 3.400 95 D HA -0.376 4.273 4.640 0.016 0.000 0.226 95 D C -0.321 175.982 176.300 0.004 0.000 1.152 95 D CA 1.733 55.742 54.000 0.014 0.000 1.008 95 D CB -0.562 40.245 40.800 0.012 0.000 0.866 95 D HN -0.017 8.370 8.370 0.030 0.000 0.402 96 G N -2.172 106.633 108.800 0.008 0.000 2.376 96 G HA2 -0.304 3.680 3.960 0.000 0.000 0.208 96 G HA3 -0.304 3.835 3.960 -0.016 -0.189 0.208 96 G C -1.468 173.435 174.900 0.006 0.000 1.032 96 G CA -0.380 44.719 45.100 -0.003 0.000 0.641 96 G HN -0.009 8.292 8.290 0.018 0.000 0.503 97 K N -0.781 119.627 120.400 0.013 0.000 6.900 97 K HA -0.302 4.000 4.320 0.142 0.103 0.714 97 K C -0.195 176.367 176.600 -0.063 0.000 2.527 97 K CA -0.050 56.284 56.287 0.078 0.000 1.868 97 K CB -0.095 32.495 32.500 0.149 0.000 2.325 97 K HN -0.387 7.793 8.250 0.005 0.073 0.231 98 M N 0.066 119.398 119.600 -0.447 0.000 2.961 98 M HA -0.351 3.128 4.480 -1.669 0.000 0.198 98 M C -1.141 174.846 176.300 -0.521 0.000 0.610 98 M CA 1.459 56.310 55.300 -0.749 0.000 0.755 98 M CB -0.210 32.288 32.600 -0.170 0.000 2.707 98 M HN 0.786 8.688 8.290 -0.645 0.000 0.299 99 V N -6.311 113.386 119.914 -0.361 0.000 1.878 99 V HA -0.400 3.627 4.120 -0.154 0.000 0.079 99 V C 0.215 176.212 176.094 -0.161 0.000 0.474 99 V CA 1.805 63.966 62.300 -0.231 0.000 1.423 99 V CB -0.599 31.055 31.823 -0.282 0.000 1.673 99 V HN 0.070 7.993 8.190 -0.316 0.077 0.860 100 N N 1.105 119.713 118.700 -0.153 0.000 3.111 100 N HA -0.067 4.618 4.740 -0.092 0.000 0.302 100 N C -0.442 175.031 175.510 -0.062 0.000 1.317 100 N CA 0.188 53.180 53.050 -0.097 0.000 1.151 100 N CB -1.544 36.892 38.487 -0.086 0.000 1.456 100 N HN -0.246 7.936 8.380 -0.177 0.093 0.547 101 E N 1.051 121.221 120.200 -0.050 0.000 2.152 101 E HA -0.196 4.132 4.350 -0.036 0.000 0.192 101 E C -0.291 176.277 176.600 -0.053 0.000 0.983 101 E CA 1.350 57.727 56.400 -0.038 0.000 0.818 101 E CB 0.031 29.720 29.700 -0.018 0.000 0.758 101 E HN -0.251 7.996 8.360 -0.050 0.083 0.467 102 A N 0.306 123.090 122.820 -0.060 0.000 2.505 102 A HA -0.121 4.101 4.320 -0.163 0.000 0.271 102 A C -0.437 177.094 177.584 -0.088 0.000 1.112 102 A CA 0.866 52.835 52.037 -0.113 0.000 0.781 102 A CB -0.304 18.626 19.000 -0.116 0.000 1.059 102 A HN -0.001 8.128 8.150 -0.035 0.000 0.508 103 L N 0.000 121.168 121.223 -0.092 0.000 2.949 103 L HA 0.000 4.307 4.340 -0.055 0.000 0.249 103 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 103 L CB 0.000 42.029 42.059 -0.051 0.000 0.961 103 L HN 0.000 8.164 8.230 -0.110 0.000 0.502