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 1yh5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDGVMSAVTV NDDGLVLRLY IQPKASRDSI VGLHGDEVKV AITAPPVDGQ DATA SEQUENCE ANSHLVKFLG KQFRVAKSQV VIEKGELGRH KQIKIINPQQ IPPEVAALIN DATA SEQUENCE LEHHHHHH 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 M HA 0.000 4.483 4.480 0.005 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 D N 3.927 124.331 120.400 0.005 0.000 2.662 2 D HA 0.089 4.732 4.640 0.006 0.000 0.228 2 D C -0.812 175.492 176.300 0.008 0.000 1.093 2 D CA 0.569 54.572 54.000 0.006 0.000 1.075 2 D CB -0.872 39.931 40.800 0.005 0.000 1.122 2 D HN 0.356 8.729 8.370 0.005 0.000 0.475 3 G N 1.524 110.330 108.800 0.009 0.000 2.718 3 G HA2 -0.022 3.946 3.960 0.013 0.000 0.302 3 G HA3 -0.022 3.946 3.960 0.012 0.000 0.302 3 G C -1.187 173.721 174.900 0.013 0.000 2.393 3 G CA 0.708 45.816 45.100 0.012 0.000 0.854 3 G HN 0.191 8.432 8.290 0.009 0.054 0.388 4 V N -0.895 119.028 119.914 0.015 0.000 3.539 4 V HA 0.151 4.281 4.120 0.015 0.000 0.262 4 V C 0.065 176.170 176.094 0.019 0.000 1.381 4 V CA 0.040 62.349 62.300 0.015 0.000 1.060 4 V CB 0.652 32.482 31.823 0.013 0.000 0.842 4 V HN -0.072 8.126 8.190 0.015 0.000 0.445 5 M N 3.877 123.489 119.600 0.020 0.000 2.261 5 M HA 0.123 4.617 4.480 0.023 0.000 0.349 5 M C -1.002 175.316 176.300 0.030 0.000 1.305 5 M CA -0.239 55.075 55.300 0.024 0.000 1.240 5 M CB -1.052 31.562 32.600 0.023 0.000 1.394 5 M HN -0.323 7.979 8.290 0.019 0.000 0.438 6 S N 4.751 120.471 115.700 0.032 0.000 2.645 6 S HA 0.077 4.570 4.470 0.038 0.000 0.266 6 S C 0.769 175.396 174.600 0.046 0.000 1.258 6 S CA -0.861 57.362 58.200 0.038 0.000 0.990 6 S CB 1.862 65.085 63.200 0.038 0.000 0.967 6 S HN -0.111 8.216 8.310 0.029 0.000 0.556 7 A N 2.125 124.977 122.820 0.054 0.000 1.892 7 A HA -0.188 4.172 4.320 0.066 0.000 0.218 7 A C -0.369 177.248 177.584 0.055 0.000 1.188 7 A CA 2.179 54.253 52.037 0.062 0.000 0.631 7 A CB -0.004 19.039 19.000 0.072 0.000 0.822 7 A HN 0.676 8.859 8.150 0.054 0.000 0.447 8 V N -6.287 113.663 119.914 0.059 0.000 2.509 8 V HA 0.486 4.804 4.120 0.054 -0.166 0.284 8 V C -0.404 175.718 176.094 0.046 0.000 1.047 8 V CA -0.818 61.517 62.300 0.059 0.000 0.952 8 V CB 1.220 33.090 31.823 0.078 0.000 0.988 8 V HN -0.823 7.404 8.190 0.061 0.000 0.469 9 T N 7.779 122.357 114.554 0.039 0.000 2.991 9 T HA 0.298 4.668 4.350 0.033 0.000 0.303 9 T C -0.956 173.763 174.700 0.031 0.000 1.015 9 T CA -1.225 60.894 62.100 0.032 0.000 1.007 9 T CB 2.509 71.392 68.868 0.025 0.000 1.034 9 T HN -0.108 8.155 8.240 0.038 0.000 0.446 10 V N 5.529 125.462 119.914 0.032 0.000 3.133 10 V HA -0.049 4.093 4.120 0.036 0.000 0.305 10 V C -0.584 175.524 176.094 0.024 0.000 1.084 10 V CA 0.613 62.931 62.300 0.031 0.000 1.089 10 V CB 0.886 32.728 31.823 0.032 0.000 1.073 10 V HN 0.404 8.613 8.190 0.031 0.000 0.477 11 N N 2.693 121.407 118.700 0.023 0.000 3.204 11 N HA 0.140 4.890 4.740 0.017 0.000 0.285 11 N C -0.349 175.172 175.510 0.018 0.000 1.536 11 N CA -0.850 52.211 53.050 0.018 0.000 0.832 11 N CB 2.697 41.193 38.487 0.014 0.000 1.645 11 N HN 0.002 8.398 8.380 0.026 0.000 0.586 12 D N 0.393 120.802 120.400 0.015 0.000 2.137 12 D HA -0.182 4.466 4.640 0.015 0.000 0.189 12 D C -0.416 175.894 176.300 0.017 0.000 0.998 12 D CA 2.680 56.688 54.000 0.014 0.000 0.839 12 D CB -0.062 40.745 40.800 0.011 0.000 0.962 12 D HN 0.262 8.640 8.370 0.013 0.000 0.446 13 D N -2.339 118.070 120.400 0.016 0.000 2.908 13 D HA 0.237 4.890 4.640 0.021 0.000 0.361 13 D C -1.411 174.901 176.300 0.020 0.000 1.416 13 D CA -0.382 53.629 54.000 0.019 0.000 0.796 13 D CB -0.103 40.706 40.800 0.016 0.000 1.185 13 D HN 0.055 8.434 8.370 0.014 0.000 0.451 14 G N -2.393 106.420 108.800 0.022 0.000 2.428 14 G HA2 0.577 4.616 3.960 0.030 0.000 0.305 14 G HA3 0.577 4.557 3.960 0.014 -0.011 0.305 14 G C -3.484 171.430 174.900 0.024 0.000 1.260 14 G CA 0.577 45.691 45.100 0.022 0.000 0.853 14 G HN -0.901 7.403 8.290 0.022 0.000 0.480 15 L N -6.452 114.781 121.223 0.017 0.000 2.556 15 L HA 0.843 5.307 4.340 0.020 -0.112 0.257 15 L C -2.168 174.701 176.870 -0.002 0.000 0.955 15 L CA -0.447 54.404 54.840 0.018 0.000 0.850 15 L CB 3.435 45.519 42.059 0.041 0.000 1.398 15 L HN -0.189 8.045 8.230 0.007 0.000 0.412 16 V N -0.137 119.778 119.914 0.002 0.000 2.904 16 V HA 0.507 4.771 4.120 -0.023 -0.158 0.305 16 V C -1.098 174.989 176.094 -0.010 0.000 1.067 16 V CA -0.401 61.893 62.300 -0.009 0.000 1.044 16 V CB 1.263 33.087 31.823 0.002 0.000 1.050 16 V HN 0.711 8.808 8.190 0.012 0.100 0.475 17 L N 2.421 123.628 121.223 -0.025 0.000 2.516 17 L HA 0.457 4.970 4.340 0.008 -0.169 0.267 17 L C -1.956 174.911 176.870 -0.006 0.000 0.957 17 L CA -0.666 54.161 54.840 -0.021 0.000 0.860 17 L CB 4.522 46.532 42.059 -0.082 0.000 1.265 17 L HN -0.077 8.134 8.230 -0.032 0.000 0.403 18 R N 3.859 124.377 120.500 0.030 0.000 2.615 18 R HA 0.401 4.874 4.340 0.031 -0.114 0.270 18 R C -1.305 175.034 176.300 0.064 0.000 1.081 18 R CA 0.058 56.191 56.100 0.054 0.000 1.154 18 R CB 1.469 31.830 30.300 0.102 0.000 1.063 18 R HN -0.224 8.071 8.270 0.042 0.000 0.519 19 L N -0.587 120.673 121.223 0.061 0.000 2.502 19 L HA 0.468 5.033 4.340 0.108 -0.160 0.253 19 L C -2.250 174.661 176.870 0.068 0.000 1.070 19 L CA -0.410 54.468 54.840 0.064 0.000 0.871 19 L CB 5.515 47.563 42.059 -0.018 0.000 1.487 19 L HN 0.025 8.272 8.230 0.028 0.000 0.408 20 Y N -1.650 118.638 120.300 -0.020 0.000 2.412 20 Y HA 0.121 4.703 4.550 -0.012 -0.038 0.339 20 Y C -2.218 173.658 175.900 -0.041 0.000 1.151 20 Y CA -0.739 57.351 58.100 -0.016 0.000 1.355 20 Y CB 1.586 40.049 38.460 0.004 0.000 1.120 20 Y HN -0.054 8.302 8.280 0.127 0.000 0.529 21 I N 2.539 123.097 120.570 -0.020 0.000 2.823 21 I HA -0.026 4.289 4.170 -0.023 -0.159 0.290 21 I C -0.369 175.746 176.117 -0.003 0.000 1.091 21 I CA 0.005 61.286 61.300 -0.031 0.000 1.365 21 I CB 1.064 39.016 38.000 -0.079 0.000 1.427 21 I HN -0.474 7.560 8.210 -0.129 0.099 0.583 22 Q N 2.427 122.217 119.800 -0.017 0.000 2.269 22 Q HA 0.375 4.717 4.340 0.003 0.000 0.263 22 Q C -2.525 173.456 176.000 -0.031 0.000 0.983 22 Q CA -3.014 52.785 55.803 -0.008 0.000 0.777 22 Q CB 2.749 31.491 28.738 0.007 0.000 1.273 22 Q HN -0.405 7.843 8.270 -0.038 0.000 0.440 23 P HA 0.253 4.865 4.420 -0.048 -0.220 0.271 23 P C 0.122 177.400 177.300 -0.036 0.000 1.244 23 P CA -0.459 62.619 63.100 -0.037 0.000 0.793 23 P CB 0.707 32.390 31.700 -0.029 0.000 0.984 24 K N -2.782 117.592 120.400 -0.043 0.000 6.228 24 K HA -0.369 3.926 4.320 -0.042 0.000 0.581 24 K C -0.909 175.663 176.600 -0.046 0.000 1.437 24 K CA 0.900 57.163 56.287 -0.040 0.000 1.549 24 K CB -1.219 31.265 32.500 -0.027 0.000 1.807 24 K HN 0.057 8.278 8.250 -0.047 0.000 0.358 25 A N 2.310 125.094 122.820 -0.060 0.000 1.602 25 A HA 0.192 4.482 4.320 -0.050 0.000 0.198 25 A C -0.327 177.215 177.584 -0.070 0.000 1.957 25 A CA 1.430 53.428 52.037 -0.064 0.000 1.550 25 A CB 0.783 19.734 19.000 -0.081 0.000 1.537 25 A HN 0.240 8.350 8.150 -0.066 0.000 0.312 26 S N -3.965 111.681 115.700 -0.090 0.000 2.154 26 S HA -0.268 4.139 4.470 -0.105 0.000 0.247 26 S C -1.070 173.467 174.600 -0.106 0.000 1.170 26 S CA 1.310 59.456 58.200 -0.091 0.000 1.419 26 S CB -0.355 62.812 63.200 -0.055 0.000 1.768 26 S HN 0.047 8.413 8.310 -0.102 -0.117 0.587 27 R N -2.025 118.409 120.500 -0.111 0.000 2.629 27 R HA 0.132 4.402 4.340 -0.116 0.000 0.266 27 R C -2.427 173.765 176.300 -0.180 0.000 1.051 27 R CA -1.482 54.552 56.100 -0.111 0.000 0.895 27 R CB 3.572 33.846 30.300 -0.042 0.000 1.246 27 R HN -0.658 7.437 8.270 -0.107 0.111 0.459 28 D N 2.405 122.628 120.400 -0.295 0.000 2.479 28 D HA -0.050 4.521 4.640 -0.416 -0.181 0.253 28 D C -0.116 175.873 176.300 -0.518 0.000 1.278 28 D CA 0.781 54.435 54.000 -0.576 0.000 1.145 28 D CB -1.483 38.538 40.800 -1.299 0.000 1.118 28 D HN 0.213 8.448 8.370 -0.224 0.000 0.513 29 S N 1.621 117.167 115.700 -0.258 0.000 2.429 29 S HA 0.016 4.435 4.470 -0.086 0.000 0.292 29 S C -0.101 174.423 174.600 -0.126 0.000 1.183 29 S CA -0.395 57.723 58.200 -0.137 0.000 1.088 29 S CB -0.033 63.118 63.200 -0.081 0.000 1.018 29 S HN -0.071 8.086 8.310 -0.215 0.025 0.511 30 I N 8.211 128.744 120.570 -0.061 0.000 2.372 30 I HA -0.075 4.063 4.170 -0.052 0.000 0.298 30 I C 0.344 176.452 176.117 -0.015 0.000 1.137 30 I CA -0.302 60.991 61.300 -0.012 0.000 1.314 30 I CB -1.404 36.667 38.000 0.117 0.000 1.444 30 I HN 0.119 8.326 8.210 -0.004 0.000 0.541 31 V N 7.804 127.694 119.914 -0.038 0.000 2.233 31 V HA -0.244 3.868 4.120 -0.013 0.000 0.247 31 V C 1.011 177.082 176.094 -0.040 0.000 1.050 31 V CA 1.859 64.141 62.300 -0.030 0.000 1.010 31 V CB 0.431 32.234 31.823 -0.033 0.000 0.637 31 V HN 0.009 8.169 8.190 -0.050 0.000 0.444 32 G N -2.332 106.390 108.800 -0.131 0.000 4.314 32 G HA2 0.005 3.779 3.960 -0.309 0.000 0.249 32 G HA3 0.005 3.887 3.960 -0.129 0.000 0.249 32 G C -1.804 172.628 174.900 -0.780 0.000 3.443 32 G CA 0.094 44.989 45.100 -0.342 0.000 0.602 32 G HN -0.352 7.862 8.290 -0.127 0.000 0.241 33 L N -1.665 119.191 121.223 -0.612 0.000 2.737 33 L HA -0.095 4.128 4.340 -0.195 0.000 0.288 33 L C -1.306 175.273 176.870 -0.485 0.000 1.185 33 L CA 0.351 54.970 54.840 -0.367 0.000 1.127 33 L CB -1.242 40.769 42.059 -0.080 0.000 1.432 33 L HN -0.168 7.831 8.230 -0.384 0.000 0.449 34 H N 4.163 123.268 119.070 0.058 0.000 2.429 34 H HA 0.234 4.821 4.556 0.052 0.000 0.231 34 H C 0.513 175.866 175.328 0.042 0.000 1.416 34 H CA -1.601 54.475 56.048 0.046 0.000 1.443 34 H CB 0.117 29.897 29.762 0.030 0.000 1.591 34 H HN -0.193 7.983 8.280 -0.163 0.007 0.507 35 G N 3.240 112.123 108.800 0.138 0.000 2.649 35 G HA2 -0.429 3.587 3.960 0.093 0.000 0.281 35 G HA3 -0.429 3.588 3.960 0.095 0.000 0.281 35 G C 0.430 175.376 174.900 0.077 0.000 1.325 35 G CA 0.118 45.277 45.100 0.099 0.000 0.916 35 G HN -0.028 8.344 8.290 0.137 0.000 0.562 36 D N -2.491 117.947 120.400 0.062 0.000 3.877 36 D HA -0.452 4.213 4.640 0.042 0.000 0.210 36 D C -1.635 174.695 176.300 0.050 0.000 1.449 36 D CA 2.693 56.720 54.000 0.045 0.000 2.322 36 D CB -0.383 40.435 40.800 0.030 0.000 1.269 36 D HN 0.356 8.763 8.370 0.062 0.000 0.404 37 E N -4.212 116.018 120.200 0.050 0.000 3.287 37 E HA 0.060 4.491 4.350 0.134 0.000 0.355 37 E C -1.992 174.643 176.600 0.058 0.000 1.027 37 E CA -0.427 56.022 56.400 0.082 0.000 0.840 37 E CB 1.462 31.177 29.700 0.024 0.000 1.273 37 E HN 0.179 8.457 8.360 0.045 0.109 0.458 38 V N 4.894 124.864 119.914 0.094 0.000 2.353 38 V HA 0.050 4.169 4.120 -0.002 0.000 0.264 38 V C -0.699 175.443 176.094 0.081 0.000 1.049 38 V CA -0.361 61.971 62.300 0.052 0.000 0.896 38 V CB -0.084 31.772 31.823 0.055 0.000 1.025 38 V HN 0.249 8.514 8.190 0.124 0.000 0.475 39 K N 7.090 127.511 120.400 0.035 0.000 2.237 39 K HA 0.171 4.750 4.320 0.159 -0.162 0.270 39 K C -0.611 175.995 176.600 0.009 0.000 1.015 39 K CA 0.294 56.614 56.287 0.056 0.000 0.949 39 K CB 1.078 33.578 32.500 -0.001 0.000 0.976 39 K HN 0.107 8.348 8.250 -0.015 0.000 0.472 40 V N -0.046 119.872 119.914 0.005 0.000 3.216 40 V HA 0.289 4.546 4.120 -0.091 -0.192 0.302 40 V C -1.852 174.202 176.094 -0.066 0.000 1.286 40 V CA -2.078 60.182 62.300 -0.066 0.000 1.048 40 V CB 4.674 36.435 31.823 -0.102 0.000 1.081 40 V HN 0.629 8.752 8.190 0.050 0.096 0.442 41 A N 1.807 124.561 122.820 -0.111 0.000 2.488 41 A HA 0.552 5.071 4.320 -0.070 -0.241 0.298 41 A C -2.207 175.300 177.584 -0.129 0.000 1.044 41 A CA -1.039 50.943 52.037 -0.093 0.000 0.693 41 A CB 3.364 22.324 19.000 -0.068 0.000 1.272 41 A HN -0.037 8.017 8.150 -0.160 0.000 0.402 42 I N -0.870 119.632 120.570 -0.114 0.000 2.827 42 I HA 0.265 4.339 4.170 -0.160 0.000 0.298 42 I C -0.869 175.177 176.117 -0.119 0.000 1.235 42 I CA -1.278 59.936 61.300 -0.143 0.000 1.021 42 I CB 4.271 42.175 38.000 -0.160 0.000 1.259 42 I HN 0.144 8.300 8.210 -0.089 0.000 0.427 43 T N 3.386 117.857 114.554 -0.139 0.000 3.160 43 T HA -0.201 4.185 4.350 -0.076 -0.082 0.257 43 T C -1.216 173.427 174.700 -0.095 0.000 1.147 43 T CA 1.537 63.575 62.100 -0.103 0.000 1.064 43 T CB 0.148 68.957 68.868 -0.098 0.000 0.949 43 T HN 0.140 8.306 8.240 -0.175 -0.031 0.526 44 A N 0.500 123.246 122.820 -0.122 0.000 2.260 44 A HA 0.227 4.529 4.320 -0.031 0.000 0.308 44 A C -1.954 175.616 177.584 -0.022 0.000 1.254 44 A CA -2.794 49.210 52.037 -0.055 0.000 0.874 44 A CB -0.033 18.950 19.000 -0.029 0.000 1.153 44 A HN -0.310 7.656 8.150 -0.170 0.082 0.527 45 P HA 0.098 4.500 4.420 -0.030 0.000 0.278 45 P C -2.152 175.139 177.300 -0.014 0.000 1.270 45 P CA -1.543 61.546 63.100 -0.018 0.000 0.800 45 P CB -0.441 31.250 31.700 -0.015 0.000 1.142 46 P HA -0.072 4.324 4.420 -0.039 0.000 0.253 46 P C -1.252 176.032 177.300 -0.027 0.000 1.281 46 P CA -0.208 62.868 63.100 -0.041 0.000 0.792 46 P CB 0.051 31.708 31.700 -0.072 0.000 1.193 47 V N 0.449 120.356 119.914 -0.011 0.000 2.441 47 V HA -0.219 3.892 4.120 -0.014 0.000 0.279 47 V C -0.010 176.080 176.094 -0.008 0.000 0.990 47 V CA 0.658 62.953 62.300 -0.008 0.000 1.116 47 V CB 0.639 32.463 31.823 0.002 0.000 0.977 47 V HN -0.780 7.280 8.190 -0.006 0.126 0.470 48 D N 9.372 129.762 120.400 -0.017 0.000 2.322 48 D HA -0.296 4.330 4.640 -0.023 0.000 0.210 48 D C 0.627 176.913 176.300 -0.023 0.000 0.983 48 D CA 2.310 56.297 54.000 -0.022 0.000 0.902 48 D CB -0.684 40.102 40.800 -0.023 0.000 0.905 48 D HN -0.048 8.309 8.370 -0.020 0.000 0.483 49 G N -0.653 108.137 108.800 -0.017 0.000 2.434 49 G HA2 -0.229 3.717 3.960 -0.023 0.000 0.214 49 G HA3 -0.229 3.724 3.960 -0.012 0.000 0.214 49 G C 0.762 175.644 174.900 -0.030 0.000 1.202 49 G CA 1.175 46.264 45.100 -0.019 0.000 0.788 49 G HN -0.063 8.143 8.290 -0.012 0.078 0.539 50 Q N 0.087 119.882 119.800 -0.009 0.000 2.394 50 Q HA 0.112 4.401 4.340 -0.085 0.000 0.218 50 Q C 2.127 178.125 176.000 -0.004 0.000 0.907 50 Q CA 1.423 57.219 55.803 -0.011 0.000 0.919 50 Q CB 0.481 29.276 28.738 0.096 0.000 1.051 50 Q HN -0.642 7.633 8.270 0.008 0.000 0.538 51 A N 0.501 123.356 122.820 0.059 0.000 1.940 51 A HA -0.343 4.118 4.320 0.236 0.000 0.219 51 A C 1.112 178.715 177.584 0.031 0.000 1.176 51 A CA 3.397 55.493 52.037 0.098 0.000 0.631 51 A CB -0.480 18.542 19.000 0.036 0.000 0.814 51 A HN 0.677 8.756 8.150 0.038 0.094 0.446 52 N N -3.325 115.358 118.700 -0.028 0.000 2.223 52 N HA -0.308 4.418 4.740 -0.023 0.000 0.185 52 N C 1.838 177.299 175.510 -0.082 0.000 1.016 52 N CA 3.065 56.089 53.050 -0.043 0.000 0.863 52 N CB -1.280 37.181 38.487 -0.043 0.000 0.983 52 N HN -0.185 8.168 8.380 -0.028 0.010 0.429 53 S N 2.650 118.236 115.700 -0.190 0.000 2.380 53 S HA -0.363 4.003 4.470 -0.174 0.000 0.217 53 S C 2.057 176.509 174.600 -0.247 0.000 1.036 53 S CA 4.147 62.171 58.200 -0.294 0.000 1.050 53 S CB -0.159 62.725 63.200 -0.527 0.000 1.016 53 S HN -0.698 7.373 8.310 -0.195 0.122 0.419 54 H N 0.659 119.747 119.070 0.029 0.000 2.289 54 H HA -0.332 4.269 4.556 0.075 0.000 0.296 54 H C 2.260 177.634 175.328 0.078 0.000 1.091 54 H CA 2.731 58.810 56.048 0.052 0.000 1.274 54 H CB -0.511 29.262 29.762 0.018 0.000 1.364 54 H HN -0.764 6.720 8.280 -1.326 0.000 0.490 55 L N 0.389 121.701 121.223 0.149 0.000 1.991 55 L HA -0.391 4.012 4.340 0.105 0.000 0.221 55 L C 2.089 179.024 176.870 0.108 0.000 1.079 55 L CA 3.565 58.465 54.840 0.100 0.000 0.778 55 L CB -0.162 41.921 42.059 0.040 0.000 0.893 55 L HN -0.355 7.960 8.230 0.142 0.000 0.437 56 V N -1.801 118.146 119.914 0.055 0.000 2.295 56 V HA -0.659 3.482 4.120 0.035 0.000 0.246 56 V C 2.194 178.332 176.094 0.073 0.000 1.049 56 V CA 4.463 66.788 62.300 0.042 0.000 1.024 56 V CB -0.194 31.632 31.823 0.005 0.000 0.648 56 V HN -0.202 8.002 8.190 0.023 0.000 0.447 57 K N -0.857 119.592 120.400 0.082 0.000 2.001 57 K HA -0.407 3.945 4.320 0.054 0.000 0.214 57 K C 2.148 178.827 176.600 0.132 0.000 1.050 57 K CA 3.197 59.540 56.287 0.093 0.000 0.934 57 K CB -0.416 32.148 32.500 0.106 0.000 0.718 57 K HN -0.174 8.112 8.250 0.060 0.000 0.443 58 F N 0.410 120.394 119.950 0.057 0.000 2.011 58 F HA -0.380 4.186 4.527 0.065 0.000 0.296 58 F C 1.871 177.720 175.800 0.082 0.000 1.144 58 F CA 4.020 62.059 58.000 0.066 0.000 1.185 58 F CB 0.187 39.226 39.000 0.065 0.000 0.961 58 F HN 0.162 8.673 8.300 0.352 0.000 0.485 59 L N -3.834 117.562 121.223 0.287 0.000 2.447 59 L HA -0.386 4.109 4.340 0.260 0.000 0.225 59 L C 2.611 179.559 176.870 0.130 0.000 1.148 59 L CA 2.205 57.158 54.840 0.190 0.000 0.808 59 L CB -0.919 41.191 42.059 0.085 0.000 0.928 59 L HN -0.345 8.107 8.230 0.370 0.000 0.448 60 G N 0.096 108.944 108.800 0.080 0.000 2.454 60 G HA2 -0.292 3.786 3.960 0.068 0.000 0.214 60 G HA3 -0.292 3.774 3.960 0.041 -0.081 0.214 60 G C 0.988 175.914 174.900 0.043 0.000 1.217 60 G CA 1.839 46.974 45.100 0.058 0.000 0.799 60 G HN 0.223 8.437 8.290 0.089 0.129 0.538 61 K N 1.693 122.081 120.400 -0.021 0.000 2.057 61 K HA -0.333 3.970 4.320 -0.028 0.000 0.206 61 K C 2.143 178.704 176.600 -0.064 0.000 1.050 61 K CA 3.175 59.428 56.287 -0.056 0.000 0.935 61 K CB -0.367 32.068 32.500 -0.109 0.000 0.715 61 K HN -0.530 7.696 8.250 -0.041 0.000 0.439 62 Q N -2.782 116.963 119.800 -0.091 0.000 2.045 62 Q HA -0.251 4.002 4.340 -0.146 0.000 0.206 62 Q C 2.582 178.562 176.000 -0.032 0.000 0.991 62 Q CA 2.839 58.605 55.803 -0.063 0.000 0.851 62 Q CB 0.237 28.992 28.738 0.029 0.000 0.911 62 Q HN -0.504 7.676 8.270 -0.149 0.000 0.418 63 F N -4.807 115.115 119.950 -0.046 0.000 2.727 63 F HA 0.153 4.672 4.527 -0.013 0.000 0.302 63 F C -0.203 175.586 175.800 -0.018 0.000 1.097 63 F CA -0.669 57.320 58.000 -0.017 0.000 1.330 63 F CB 0.796 39.797 39.000 0.001 0.000 1.084 63 F HN -0.663 7.873 8.300 0.393 0.000 0.578 64 R N -3.287 117.273 120.500 0.101 0.000 3.336 64 R HA -0.360 4.023 4.340 0.027 -0.027 0.260 64 R C -1.358 174.985 176.300 0.072 0.000 1.032 64 R CA 0.889 57.020 56.100 0.051 0.000 0.693 64 R CB -2.750 27.558 30.300 0.014 0.000 1.134 64 R HN -0.236 7.868 8.270 0.083 0.216 0.433 65 V N -7.157 112.810 119.914 0.089 0.000 3.119 65 V HA 0.395 4.547 4.120 0.053 0.000 0.309 65 V C -2.869 173.249 176.094 0.041 0.000 1.304 65 V CA -2.756 59.584 62.300 0.067 0.000 1.057 65 V CB 3.744 35.616 31.823 0.082 0.000 1.150 65 V HN -0.319 7.804 8.190 0.101 0.127 0.474 66 A N -4.688 118.148 122.820 0.026 0.000 2.438 66 A HA 0.322 4.651 4.320 0.016 0.000 0.301 66 A C -0.712 176.875 177.584 0.004 0.000 1.101 66 A CA -0.258 51.787 52.037 0.014 0.000 0.621 66 A CB 2.015 21.022 19.000 0.011 0.000 1.350 66 A HN -0.464 7.701 8.150 0.025 0.000 0.496 67 K N -0.192 120.207 120.400 -0.001 0.000 2.189 67 K HA -0.327 4.140 4.320 -0.011 -0.153 0.207 67 K C 0.129 176.726 176.600 -0.005 0.000 1.046 67 K CA 2.471 58.754 56.287 -0.007 0.000 0.928 67 K CB -0.670 31.824 32.500 -0.010 0.000 0.720 67 K HN 0.281 8.530 8.250 -0.001 0.000 0.458 68 S N -1.600 114.100 115.700 -0.000 0.000 2.537 68 S HA -0.169 4.301 4.470 -0.000 0.000 0.240 68 S C 0.012 174.614 174.600 0.003 0.000 0.981 68 S CA 1.689 59.890 58.200 0.002 0.000 0.948 68 S CB 0.252 63.455 63.200 0.005 0.000 0.759 68 S HN -0.191 8.090 8.310 0.001 0.030 0.531 69 Q N -3.414 116.388 119.800 0.002 0.000 2.106 69 Q HA 0.102 4.443 4.340 0.002 0.000 0.230 69 Q C -0.822 175.172 176.000 -0.010 0.000 0.720 69 Q CA 0.521 56.325 55.803 0.002 0.000 0.899 69 Q CB 3.489 32.236 28.738 0.014 0.000 1.232 69 Q HN 0.253 8.293 8.270 0.001 0.230 0.461 70 V N 2.950 122.855 119.914 -0.015 0.000 2.488 70 V HA -0.123 3.970 4.120 -0.045 0.000 0.277 70 V C -1.323 174.755 176.094 -0.027 0.000 1.046 70 V CA 0.973 63.254 62.300 -0.031 0.000 0.986 70 V CB 0.898 32.703 31.823 -0.031 0.000 0.989 70 V HN 0.353 8.406 8.190 -0.008 0.133 0.475 71 V N 7.846 127.739 119.914 -0.033 0.000 2.623 71 V HA 0.263 4.369 4.120 -0.025 0.000 0.304 71 V C -1.422 174.652 176.094 -0.033 0.000 1.054 71 V CA -1.245 61.038 62.300 -0.028 0.000 0.882 71 V CB 3.622 35.432 31.823 -0.021 0.000 1.002 71 V HN -0.314 7.851 8.190 -0.042 0.000 0.424 72 I N 7.147 127.698 120.570 -0.031 0.000 2.533 72 I HA -0.148 3.998 4.170 -0.041 0.000 0.284 72 I C -0.117 175.982 176.117 -0.030 0.000 1.109 72 I CA 1.168 62.447 61.300 -0.035 0.000 1.412 72 I CB -0.061 37.917 38.000 -0.035 0.000 1.396 72 I HN 0.388 8.581 8.210 -0.028 0.000 0.543 73 E N 8.323 128.505 120.200 -0.031 0.000 2.033 73 E HA 0.096 4.434 4.350 -0.019 0.000 0.194 73 E C -0.531 176.056 176.600 -0.022 0.000 0.960 73 E CA 1.080 57.466 56.400 -0.023 0.000 0.842 73 E CB 0.886 30.574 29.700 -0.020 0.000 0.816 73 E HN 0.196 8.534 8.360 -0.036 0.000 0.468 74 K N -4.266 116.119 120.400 -0.024 0.000 2.499 74 K HA 0.218 4.523 4.320 -0.025 0.000 0.284 74 K C -1.220 175.361 176.600 -0.032 0.000 1.039 74 K CA -0.559 55.715 56.287 -0.021 0.000 0.873 74 K CB 3.043 35.540 32.500 -0.005 0.000 1.545 74 K HN -0.613 7.622 8.250 -0.026 0.000 0.402 75 G N -1.548 107.238 108.800 -0.024 0.000 2.184 75 G HA2 -0.303 3.662 3.960 0.009 0.000 0.264 75 G HA3 -0.303 3.792 3.960 -0.036 -0.157 0.264 75 G C -0.750 174.039 174.900 -0.184 0.000 0.975 75 G CA 1.327 46.392 45.100 -0.059 0.000 0.642 75 G HN 0.149 8.433 8.290 -0.009 0.000 0.536 76 E N -2.870 117.260 120.200 -0.117 0.000 2.333 76 E HA -0.313 3.959 4.350 -0.131 0.000 0.200 76 E C 1.237 177.755 176.600 -0.136 0.000 1.010 76 E CA 1.481 57.810 56.400 -0.118 0.000 0.841 76 E CB -0.365 29.292 29.700 -0.072 0.000 0.757 76 E HN 0.080 8.298 8.360 -0.076 0.096 0.508 77 L N -2.201 118.940 121.223 -0.137 0.000 2.955 77 L HA 0.051 4.334 4.340 -0.095 0.000 0.238 77 L C -0.345 176.407 176.870 -0.197 0.000 1.359 77 L CA -0.549 54.220 54.840 -0.118 0.000 1.214 77 L CB -2.200 39.825 42.059 -0.057 0.000 1.600 77 L HN -0.217 7.883 8.230 -0.118 0.059 0.442 78 G N -0.557 108.065 108.800 -0.296 0.000 2.351 78 G HA2 0.046 3.872 3.960 -0.224 0.000 0.279 78 G HA3 0.046 3.676 3.960 -0.549 0.000 0.279 78 G C -1.949 172.673 174.900 -0.463 0.000 1.297 78 G CA -0.398 44.467 45.100 -0.392 0.000 0.886 78 G HN -0.747 7.296 8.290 -0.257 0.093 0.493 79 R N -1.709 118.498 120.500 -0.489 0.000 2.055 79 R HA -0.165 4.138 4.340 -0.264 -0.121 0.226 79 R C -0.326 175.549 176.300 -0.708 0.000 1.135 79 R CA 1.261 57.107 56.100 -0.423 0.000 0.959 79 R CB 0.435 30.618 30.300 -0.196 0.000 0.854 79 R HN 0.286 8.304 8.270 -0.420 0.000 0.431 80 H N -2.582 116.018 119.070 -0.784 0.000 3.253 80 H HA 0.177 4.328 4.556 -1.029 -0.213 0.250 80 H C -1.033 174.098 175.328 -0.328 0.000 1.051 80 H CA -0.427 55.180 56.048 -0.735 0.000 1.458 80 H CB -1.751 27.705 29.762 -0.510 0.000 1.549 80 H HN -0.407 7.324 8.280 -0.916 0.000 0.506 81 K N 4.238 124.491 120.400 -0.245 0.000 2.469 81 K HA 0.556 4.956 4.320 -0.122 -0.154 0.254 81 K C -1.987 174.570 176.600 -0.072 0.000 0.939 81 K CA -1.486 54.712 56.287 -0.148 0.000 0.812 81 K CB 4.014 36.414 32.500 -0.168 0.000 1.301 81 K HN -0.405 7.590 8.250 -0.251 0.104 0.433 82 Q N 2.242 122.014 119.800 -0.047 0.000 2.345 82 Q HA 0.811 5.349 4.340 -0.025 -0.213 0.268 82 Q C -0.772 175.204 176.000 -0.041 0.000 1.054 82 Q CA -1.354 54.431 55.803 -0.030 0.000 0.835 82 Q CB 3.771 32.502 28.738 -0.012 0.000 1.339 82 Q HN 0.164 8.405 8.270 -0.048 0.000 0.447 83 I N 0.176 120.718 120.570 -0.047 0.000 2.656 83 I HA 0.334 4.596 4.170 -0.049 -0.122 0.292 83 I C -1.683 174.397 176.117 -0.063 0.000 1.144 83 I CA -0.947 60.317 61.300 -0.060 0.000 1.038 83 I CB 3.958 41.910 38.000 -0.081 0.000 1.244 83 I HN 0.343 8.526 8.210 -0.044 0.000 0.420 84 K N 5.854 126.223 120.400 -0.051 0.000 2.263 84 K HA 0.396 4.869 4.320 -0.041 -0.177 0.272 84 K C -0.930 175.640 176.600 -0.052 0.000 1.033 84 K CA -1.215 55.046 56.287 -0.042 0.000 0.884 84 K CB 1.906 34.392 32.500 -0.024 0.000 1.107 84 K HN -0.041 8.182 8.250 -0.045 0.000 0.460 85 I N 7.067 127.600 120.570 -0.061 0.000 2.281 85 I HA 0.040 4.172 4.170 -0.062 0.000 0.293 85 I C -0.625 175.487 176.117 -0.008 0.000 1.085 85 I CA -2.817 58.449 61.300 -0.056 0.000 1.257 85 I CB -1.906 36.037 38.000 -0.096 0.000 1.430 85 I HN 0.783 8.958 8.210 -0.060 0.000 0.489 86 I N 9.238 129.806 120.570 -0.002 0.000 2.441 86 I HA -0.150 4.151 4.170 0.012 -0.125 0.287 86 I C -0.359 175.772 176.117 0.024 0.000 1.049 86 I CA -1.150 60.156 61.300 0.010 0.000 1.381 86 I CB 0.386 38.389 38.000 0.005 0.000 1.409 86 I HN -0.126 8.078 8.210 -0.011 0.000 0.523 87 N N 5.494 124.212 118.700 0.029 0.000 2.717 87 N HA -0.266 4.497 4.740 0.039 0.000 0.298 87 N C -2.210 173.329 175.510 0.048 0.000 1.128 87 N CA 0.695 53.766 53.050 0.036 0.000 0.778 87 N CB -1.455 37.048 38.487 0.027 0.000 0.972 87 N HN 0.106 8.501 8.380 0.025 0.000 0.573 88 P HA 0.140 4.759 4.420 0.099 -0.140 0.333 88 P C -0.699 176.643 177.300 0.071 0.000 1.343 88 P CA 0.021 63.180 63.100 0.097 0.000 0.761 88 P CB 0.956 32.753 31.700 0.161 0.000 1.701 89 Q N -4.302 115.540 119.800 0.071 0.000 2.452 89 Q HA 0.205 4.565 4.340 0.034 0.000 0.190 89 Q C -0.318 175.693 176.000 0.018 0.000 0.710 89 Q CA 0.642 56.468 55.803 0.039 0.000 0.917 89 Q CB 1.773 30.529 28.738 0.031 0.000 1.282 89 Q HN 0.330 8.658 8.270 0.097 0.000 0.447 90 Q N -1.338 118.463 119.800 0.003 0.000 2.857 90 Q HA 0.531 4.846 4.340 -0.041 0.000 0.319 90 Q C -1.995 173.915 176.000 -0.150 0.000 0.963 90 Q CA -0.658 55.113 55.803 -0.053 0.000 0.770 90 Q CB 4.815 33.518 28.738 -0.058 0.000 1.492 90 Q HN -0.384 7.902 8.270 0.027 0.000 0.493 91 I N -5.884 114.547 120.570 -0.233 0.000 3.149 91 I HA 0.410 4.106 4.170 -0.790 0.000 0.310 91 I C -2.884 173.032 176.117 -0.336 0.000 1.343 91 I CA -3.058 57.959 61.300 -0.473 0.000 0.955 91 I CB 1.089 38.836 38.000 -0.423 0.000 1.309 91 I HN -0.050 8.063 8.210 -0.161 0.000 0.478 92 P HA 0.457 4.779 4.420 -0.163 0.000 0.274 92 P C -1.154 176.077 177.300 -0.116 0.000 1.231 92 P CA -1.660 61.322 63.100 -0.197 0.000 0.790 92 P CB -0.805 30.798 31.700 -0.162 0.000 0.951 93 P HA -0.302 4.094 4.420 -0.040 0.000 0.218 93 P C 0.568 177.856 177.300 -0.019 0.000 1.146 93 P CA 2.076 65.153 63.100 -0.037 0.000 0.820 93 P CB 0.109 31.795 31.700 -0.023 0.000 0.778 94 E N -3.421 116.776 120.200 -0.004 0.000 2.049 94 E HA -0.241 4.129 4.350 0.034 0.000 0.198 94 E C 2.765 179.381 176.600 0.026 0.000 1.007 94 E CA 2.675 59.096 56.400 0.035 0.000 0.809 94 E CB -0.577 29.180 29.700 0.095 0.000 0.749 94 E HN 0.348 8.657 8.360 -0.012 0.043 0.450 95 V N 0.041 119.956 119.914 0.002 0.000 2.667 95 V HA -0.314 3.829 4.120 0.039 0.000 0.252 95 V C 1.307 177.399 176.094 -0.004 0.000 1.065 95 V CA 2.370 64.675 62.300 0.009 0.000 1.083 95 V CB -0.232 31.584 31.823 -0.012 0.000 0.692 95 V HN -0.388 7.783 8.190 -0.031 0.000 0.468 96 A N -2.149 120.658 122.820 -0.021 0.000 2.245 96 A HA -0.347 3.964 4.320 -0.015 0.000 0.217 96 A C 0.564 178.145 177.584 -0.005 0.000 1.171 96 A CA 1.837 53.865 52.037 -0.016 0.000 0.688 96 A CB -0.918 18.070 19.000 -0.021 0.000 0.781 96 A HN -0.594 7.407 8.150 -0.034 0.129 0.479 97 A N -1.500 121.320 122.820 -0.001 0.000 1.835 97 A HA -0.172 4.146 4.320 -0.004 0.000 0.215 97 A C 1.218 178.801 177.584 -0.001 0.000 1.199 97 A CA 2.211 54.247 52.037 -0.001 0.000 0.615 97 A CB -0.172 18.829 19.000 0.002 0.000 0.838 97 A HN -0.666 7.380 8.150 0.002 0.104 0.444 98 L N -3.085 118.142 121.223 0.006 0.000 2.437 98 L HA -0.011 4.328 4.340 -0.002 0.000 0.243 98 L C -0.514 176.357 176.870 0.000 0.000 1.346 98 L CA 0.399 55.242 54.840 0.004 0.000 1.233 98 L CB -1.652 40.416 42.059 0.015 0.000 1.436 98 L HN -0.436 7.802 8.230 0.012 0.000 0.416 99 I N -0.346 120.218 120.570 -0.009 0.000 4.245 99 I HA 0.003 4.165 4.170 -0.014 0.000 0.352 99 I C -0.031 176.068 176.117 -0.030 0.000 1.298 99 I CA 0.030 61.322 61.300 -0.013 0.000 1.147 99 I CB 1.430 39.430 38.000 -0.001 0.000 1.880 99 I HN 0.241 8.376 8.210 -0.011 0.069 0.665 100 N N 2.965 121.642 118.700 -0.038 0.000 2.048 100 N HA -0.214 4.508 4.740 -0.029 0.000 0.193 100 N C 0.206 175.637 175.510 -0.132 0.000 1.061 100 N CA 1.940 54.958 53.050 -0.054 0.000 0.849 100 N CB 0.703 39.168 38.487 -0.038 0.000 1.044 100 N HN -0.447 7.915 8.380 -0.029 0.000 0.429 101 L N -0.033 121.117 121.223 -0.123 0.000 3.828 101 L HA -0.239 4.022 4.340 -0.131 0.000 0.562 101 L C -0.725 175.964 176.870 -0.303 0.000 1.083 101 L CA 0.291 55.029 54.840 -0.170 0.000 0.849 101 L CB -1.845 40.128 42.059 -0.144 0.000 1.134 101 L HN -0.048 8.133 8.230 -0.082 0.000 0.757 102 E N -1.014 119.051 120.200 -0.225 0.000 2.760 102 E HA -0.289 3.968 4.350 -0.155 0.000 0.268 102 E C -0.740 175.679 176.600 -0.301 0.000 0.935 102 E CA 0.594 56.872 56.400 -0.203 0.000 0.960 102 E CB 0.227 29.872 29.700 -0.091 0.000 0.931 102 E HN -0.652 7.730 8.360 -0.149 -0.112 0.483 103 H N 3.059 122.098 119.070 -0.051 0.000 2.679 103 H HA 0.089 4.626 4.556 -0.033 0.000 0.369 103 H C 0.440 175.728 175.328 -0.067 0.000 1.178 103 H CA 0.284 56.318 56.048 -0.023 0.000 1.419 103 H CB 0.688 30.497 29.762 0.080 0.000 1.458 103 H HN -0.040 8.387 8.280 0.246 0.000 0.605 104 H N 1.435 120.619 119.070 0.189 0.000 2.790 104 H HA -0.160 4.475 4.556 0.132 0.000 0.358 104 H C 0.391 175.851 175.328 0.220 0.000 1.103 104 H CA 0.606 56.750 56.048 0.160 0.000 1.426 104 H CB 0.601 30.438 29.762 0.124 0.000 1.424 104 H HN 0.114 8.604 8.280 0.352 0.000 0.599 105 H N 2.308 121.483 119.070 0.176 0.000 3.643 105 H HA -0.231 4.379 4.556 0.090 0.000 0.298 105 H C -0.853 174.478 175.328 0.005 0.000 0.802 105 H CA -0.459 55.634 56.048 0.075 0.000 0.890 105 H CB -0.036 29.747 29.762 0.035 0.000 1.436 105 H HN 0.280 8.755 8.280 0.325 0.000 0.324 106 H N 3.186 122.045 119.070 -0.351 0.000 2.848 106 H HA 0.118 4.458 4.556 -0.361 0.000 0.317 106 H C -0.678 174.376 175.328 -0.456 0.000 1.046 106 H CA -0.388 55.424 56.048 -0.394 0.000 1.470 106 H CB 0.300 29.872 29.762 -0.316 0.000 1.483 106 H HN 0.113 8.367 8.280 -0.044 0.000 0.548 107 H N 0.264 119.239 119.070 -0.158 0.000 2.652 107 H HA 0.056 4.505 4.556 -0.179 0.000 0.349 107 H C -0.318 174.992 175.328 -0.030 0.000 1.099 107 H CA -0.980 54.996 56.048 -0.119 0.000 1.417 107 H CB 0.307 30.040 29.762 -0.049 0.000 1.457 107 H HN 0.200 8.006 8.280 -0.790 0.000 0.568 108 H N 0.000 119.115 119.070 0.075 0.000 2.539 108 H HA 0.000 4.595 4.556 0.065 0.000 0.296 108 H CA 0.000 56.100 56.048 0.087 0.000 1.023 108 H CB 0.000 29.791 29.762 0.049 0.000 1.292 108 H HN 0.000 8.410 8.280 0.217 0.000 0.496