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 2dzi_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMQL TVKALQGREC SLQVPEDELV STLKQLVSEK LNVPVRQQRL DATA SEQUENCE LFKGKALADG KRLSDYSIGP NSKLNLVVKP L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N -0.112 115.589 115.700 0.001 0.000 2.575 2 S HA 0.218 4.689 4.470 0.002 0.000 0.278 2 S C -0.115 174.486 174.600 0.002 0.000 1.139 2 S CA -0.157 58.044 58.200 0.002 0.000 0.954 2 S CB 2.085 65.285 63.200 0.002 0.000 1.054 2 S HN -0.080 8.231 8.310 0.001 0.000 0.483 3 S N 5.026 120.727 115.700 0.002 0.000 2.687 3 S HA 0.176 4.648 4.470 0.002 0.000 0.283 3 S C 0.488 175.089 174.600 0.003 0.000 1.170 3 S CA -0.423 57.779 58.200 0.003 0.000 1.008 3 S CB 1.110 64.312 63.200 0.003 0.000 1.026 3 S HN 0.062 8.373 8.310 0.002 0.000 0.541 4 G N 3.020 111.822 108.800 0.003 0.000 1.742 4 G HA2 -0.193 3.770 3.960 0.004 0.000 0.185 4 G HA3 -0.193 3.769 3.960 0.003 0.000 0.185 4 G C -0.281 174.621 174.900 0.004 0.000 1.174 4 G CA -0.080 45.022 45.100 0.004 0.000 1.276 4 G HN 0.102 8.394 8.290 0.003 0.000 0.424 5 S N 2.503 118.205 115.700 0.003 0.000 2.393 5 S HA -0.222 4.250 4.470 0.003 0.000 0.235 5 S C 0.327 174.929 174.600 0.002 0.000 1.061 5 S CA 1.897 60.099 58.200 0.003 0.000 1.129 5 S CB 0.116 63.317 63.200 0.002 0.000 1.011 5 S HN 0.182 8.493 8.310 0.003 0.000 0.436 6 S N 0.877 116.578 115.700 0.002 0.000 2.541 6 S HA 0.118 4.588 4.470 0.001 0.000 0.283 6 S C -0.240 174.361 174.600 0.002 0.000 1.196 6 S CA 0.477 58.678 58.200 0.001 0.000 1.062 6 S CB 0.922 64.122 63.200 0.001 0.000 1.009 6 S HN -0.148 8.163 8.310 0.002 0.000 0.502 7 G N 1.041 109.842 108.800 0.001 0.000 2.725 7 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.220 7 G HA3 -0.284 3.677 3.960 0.001 0.000 0.220 7 G C -2.074 172.827 174.900 0.002 0.000 1.357 7 G CA -0.422 44.678 45.100 0.001 0.000 0.866 7 G HN -0.078 8.213 8.290 0.000 0.000 0.548 8 M N -4.884 114.718 119.600 0.003 0.000 2.664 8 M HA 0.331 4.815 4.480 0.007 0.000 0.279 8 M C -2.274 174.031 176.300 0.008 0.000 1.275 8 M CA -0.810 54.493 55.300 0.006 0.000 0.829 8 M CB 3.460 36.064 32.600 0.005 0.000 1.727 8 M HN 0.301 8.483 8.290 0.002 0.109 0.459 9 Q N 1.459 121.265 119.800 0.011 0.000 2.307 9 Q HA 0.508 4.992 4.340 0.010 -0.137 0.262 9 Q C -1.645 174.366 176.000 0.018 0.000 0.961 9 Q CA -0.856 54.954 55.803 0.012 0.000 0.882 9 Q CB 1.184 29.930 28.738 0.012 0.000 1.264 9 Q HN 0.374 8.651 8.270 0.013 0.000 0.446 10 L N 7.729 128.962 121.223 0.016 0.000 2.333 10 L HA 0.514 5.017 4.340 0.031 -0.144 0.280 10 L C -0.957 175.925 176.870 0.021 0.000 1.004 10 L CA -1.388 53.465 54.840 0.023 0.000 0.820 10 L CB 2.430 44.500 42.059 0.019 0.000 1.247 10 L HN 0.632 8.870 8.230 0.013 0.000 0.416 11 T N 6.105 120.674 114.554 0.025 0.000 2.874 11 T HA 0.306 4.808 4.350 0.014 -0.144 0.321 11 T C -0.301 174.411 174.700 0.020 0.000 1.075 11 T CA -0.728 61.383 62.100 0.019 0.000 0.966 11 T CB -0.265 68.613 68.868 0.016 0.000 1.001 11 T HN -0.012 8.249 8.240 0.034 0.000 0.476 12 V N 7.643 127.566 119.914 0.015 0.000 2.488 12 V HA -0.074 4.244 4.120 0.018 -0.186 0.277 12 V C -1.701 174.397 176.094 0.007 0.000 1.046 12 V CA 0.146 62.454 62.300 0.013 0.000 0.986 12 V CB 0.546 32.375 31.823 0.010 0.000 0.989 12 V HN 0.479 8.677 8.190 0.013 0.000 0.475 13 K N 7.834 128.237 120.400 0.004 0.000 2.426 13 K HA 0.536 4.979 4.320 -0.000 -0.124 0.254 13 K C -1.785 174.812 176.600 -0.004 0.000 0.936 13 K CA -1.887 54.400 56.287 -0.001 0.000 0.801 13 K CB 4.136 36.634 32.500 -0.003 0.000 1.139 13 K HN 0.445 8.699 8.250 0.006 0.000 0.424 14 A N 6.406 129.224 122.820 -0.004 0.000 2.310 14 A HA 0.454 4.971 4.320 -0.006 -0.201 0.299 14 A C -1.136 176.443 177.584 -0.008 0.000 1.147 14 A CA -2.027 50.007 52.037 -0.006 0.000 0.818 14 A CB 1.919 20.916 19.000 -0.004 0.000 1.096 14 A HN 1.046 9.194 8.150 -0.003 0.000 0.495 15 L N 2.104 123.321 121.223 -0.010 0.000 2.780 15 L HA -0.408 3.924 4.340 -0.013 0.000 0.275 15 L C -0.137 176.728 176.870 -0.009 0.000 1.153 15 L CA 0.740 55.574 54.840 -0.011 0.000 0.993 15 L CB 0.001 42.053 42.059 -0.012 0.000 1.319 15 L HN -0.203 8.021 8.230 -0.010 0.000 0.479 16 Q N 0.613 120.408 119.800 -0.009 0.000 2.435 16 Q HA -0.314 4.022 4.340 -0.007 0.000 0.312 16 Q C -1.385 174.612 176.000 -0.006 0.000 1.333 16 Q CA 0.649 56.447 55.803 -0.007 0.000 0.883 16 Q CB -1.786 26.948 28.738 -0.007 0.000 1.170 16 Q HN 0.503 8.766 8.270 -0.010 0.000 0.443 17 G N -2.211 106.586 108.800 -0.005 0.000 3.366 17 G HA2 0.086 4.044 3.960 -0.004 0.000 0.179 17 G HA3 0.086 4.044 3.960 -0.004 0.000 0.179 17 G C -1.570 173.328 174.900 -0.003 0.000 1.143 17 G CA 0.307 45.405 45.100 -0.004 0.000 0.810 17 G HN 0.143 8.426 8.290 -0.006 0.004 0.697 18 R N 0.508 121.006 120.500 -0.003 0.000 2.705 18 R HA 0.389 4.728 4.340 -0.002 0.000 0.246 18 R C -1.556 174.744 176.300 -0.001 0.000 1.142 18 R CA -0.982 55.117 56.100 -0.002 0.000 1.114 18 R CB 1.844 32.144 30.300 -0.001 0.000 1.256 18 R HN 0.096 8.364 8.270 -0.003 0.000 0.536 19 E N -1.998 118.202 120.200 -0.000 0.000 2.437 19 E HA 0.886 5.358 4.350 0.001 -0.121 0.280 19 E C -1.617 174.984 176.600 0.002 0.000 1.044 19 E CA -1.166 55.235 56.400 0.001 0.000 0.826 19 E CB 3.572 33.273 29.700 0.001 0.000 1.358 19 E HN 0.106 8.466 8.360 -0.000 0.000 0.459 20 C N -0.130 119.173 119.300 0.004 0.000 3.292 20 C HA 0.297 4.760 4.460 0.004 0.000 0.368 20 C C -2.210 172.784 174.990 0.006 0.000 1.141 20 C CA -0.153 58.868 59.018 0.004 0.000 1.194 20 C CB 3.536 31.278 27.740 0.003 0.000 1.533 20 C HN 0.543 8.776 8.230 0.005 0.000 0.532 21 S N 3.583 119.286 115.700 0.006 0.000 2.654 21 S HA 0.912 5.578 4.470 0.009 -0.190 0.283 21 S C -1.546 173.058 174.600 0.007 0.000 1.180 21 S CA -1.102 57.102 58.200 0.008 0.000 1.021 21 S CB 1.375 64.579 63.200 0.007 0.000 1.018 21 S HN 0.046 8.359 8.310 0.005 0.000 0.532 22 L N -2.276 118.951 121.223 0.007 0.000 2.518 22 L HA 0.358 4.701 4.340 0.005 0.000 0.257 22 L C -2.127 174.747 176.870 0.006 0.000 0.980 22 L CA -0.281 54.562 54.840 0.006 0.000 0.837 22 L CB 5.044 47.106 42.059 0.005 0.000 1.410 22 L HN 0.438 8.724 8.230 0.009 -0.051 0.410 23 Q N 2.614 122.417 119.800 0.005 0.000 2.331 23 Q HA 0.588 5.075 4.340 0.005 -0.144 0.257 23 Q C -0.967 175.034 176.000 0.003 0.000 0.957 23 Q CA -1.483 54.322 55.803 0.004 0.000 0.923 23 Q CB 0.252 28.992 28.738 0.004 0.000 1.212 23 Q HN 0.218 8.491 8.270 0.004 0.000 0.443 24 V N -1.930 117.986 119.914 0.003 0.000 3.087 24 V HA 0.621 4.741 4.120 0.001 0.000 0.306 24 V C -2.629 173.464 176.094 -0.000 0.000 1.187 24 V CA -4.151 58.150 62.300 0.001 0.000 0.999 24 V CB 2.750 34.573 31.823 0.000 0.000 1.049 24 V HN 0.296 8.488 8.190 0.004 0.000 0.431 25 P HA 0.077 4.496 4.420 -0.002 0.000 0.288 25 P C -1.012 176.284 177.300 -0.006 0.000 1.291 25 P CA -0.144 62.954 63.100 -0.003 0.000 0.766 25 P CB 0.532 32.230 31.700 -0.003 0.000 1.242 26 E N -5.144 115.051 120.200 -0.008 0.000 2.340 26 E HA -0.151 4.188 4.350 -0.017 0.000 0.194 26 E C -0.562 176.029 176.600 -0.015 0.000 0.996 26 E CA 1.521 57.913 56.400 -0.014 0.000 0.869 26 E CB 0.176 29.868 29.700 -0.013 0.000 0.835 26 E HN 0.156 8.512 8.360 -0.007 0.000 0.493 27 D N -2.375 118.019 120.400 -0.011 0.000 2.525 27 D HA 0.058 4.692 4.640 -0.011 0.000 0.229 27 D C -1.029 175.269 176.300 -0.004 0.000 1.202 27 D CA -0.502 53.493 54.000 -0.009 0.000 0.828 27 D CB -0.386 40.408 40.800 -0.010 0.000 1.008 27 D HN -0.248 8.117 8.370 -0.009 0.000 0.493 28 E N -0.138 120.060 120.200 -0.004 0.000 2.344 28 E HA -0.072 4.278 4.350 0.000 0.000 0.270 28 E C -0.545 176.059 176.600 0.007 0.000 1.021 28 E CA -0.045 56.355 56.400 0.000 0.000 0.887 28 E CB 0.732 30.430 29.700 -0.002 0.000 0.997 28 E HN -0.406 7.864 8.360 -0.007 0.086 0.429 29 L N 5.821 127.049 121.223 0.009 0.000 2.410 29 L HA 0.068 4.639 4.340 0.024 -0.217 0.273 29 L C 1.728 178.610 176.870 0.019 0.000 1.144 29 L CA 0.326 55.176 54.840 0.017 0.000 0.863 29 L CB -0.134 41.933 42.059 0.013 0.000 1.140 29 L HN 0.249 8.483 8.230 0.006 0.000 0.463 30 V N 5.299 125.233 119.914 0.032 0.000 2.527 30 V HA -0.512 3.613 4.120 0.009 0.000 0.255 30 V C 1.548 177.651 176.094 0.015 0.000 1.081 30 V CA 3.906 66.219 62.300 0.022 0.000 1.092 30 V CB -1.266 30.580 31.823 0.038 0.000 0.673 30 V HN 0.880 8.993 8.190 0.051 0.108 0.470 31 S N -1.927 113.784 115.700 0.018 0.000 2.368 31 S HA -0.318 4.159 4.470 0.012 0.000 0.225 31 S C 2.150 176.755 174.600 0.008 0.000 1.030 31 S CA 3.428 61.636 58.200 0.013 0.000 0.999 31 S CB -0.613 62.595 63.200 0.013 0.000 0.844 31 S HN 0.288 8.615 8.310 0.024 -0.003 0.459 32 T N 5.271 119.829 114.554 0.007 0.000 2.978 32 T HA 0.008 4.502 4.350 0.004 -0.141 0.262 32 T C 1.684 176.387 174.700 0.003 0.000 1.063 32 T CA 3.388 65.491 62.100 0.005 0.000 1.140 32 T CB 0.330 69.201 68.868 0.004 0.000 0.886 32 T HN -0.183 7.962 8.240 0.009 0.101 0.470 33 L N 0.295 121.520 121.223 0.003 0.000 2.191 33 L HA -0.356 3.985 4.340 0.001 0.000 0.212 33 L C 1.795 178.665 176.870 0.000 0.000 1.103 33 L CA 3.475 58.315 54.840 0.001 0.000 0.769 33 L CB -0.606 41.451 42.059 -0.003 0.000 0.908 33 L HN 0.260 8.417 8.230 0.005 0.076 0.438 34 K N -1.647 118.753 120.400 0.001 0.000 2.078 34 K HA -0.162 4.158 4.320 -0.000 0.000 0.203 34 K C 2.186 178.787 176.600 0.002 0.000 1.043 34 K CA 2.902 59.189 56.287 0.000 0.000 0.960 34 K CB -0.147 32.353 32.500 0.000 0.000 0.761 34 K HN -0.582 7.634 8.250 0.002 0.036 0.448 35 Q N -0.075 119.727 119.800 0.002 0.000 2.197 35 Q HA -0.388 3.954 4.340 0.002 0.000 0.207 35 Q C 2.414 178.415 176.000 0.002 0.000 0.984 35 Q CA 3.279 59.084 55.803 0.002 0.000 0.869 35 Q CB -0.109 28.631 28.738 0.003 0.000 0.906 35 Q HN -0.685 7.587 8.270 0.003 0.000 0.426 36 L N -2.036 119.188 121.223 0.002 0.000 1.994 36 L HA -0.330 4.011 4.340 0.002 0.000 0.208 36 L C 2.034 178.905 176.870 0.002 0.000 1.071 36 L CA 3.093 57.934 54.840 0.002 0.000 0.745 36 L CB -0.305 41.756 42.059 0.002 0.000 0.892 36 L HN -0.296 7.913 8.230 0.002 0.023 0.431 37 V N -2.203 117.712 119.914 0.002 0.000 2.427 37 V HA -0.557 3.565 4.120 0.003 0.000 0.248 37 V C 1.441 177.536 176.094 0.002 0.000 1.051 37 V CA 4.450 66.751 62.300 0.002 0.000 1.048 37 V CB -0.456 31.369 31.823 0.002 0.000 0.666 37 V HN -0.718 7.474 8.190 0.002 0.000 0.456 38 S N -0.707 114.994 115.700 0.002 0.000 2.407 38 S HA -0.451 4.150 4.470 0.001 -0.131 0.235 38 S C 1.460 176.060 174.600 0.001 0.000 1.036 38 S CA 3.391 61.592 58.200 0.001 0.000 1.013 38 S CB -0.160 63.041 63.200 0.001 0.000 0.820 38 S HN -0.005 8.215 8.310 0.002 0.090 0.476 39 E N -1.172 119.029 120.200 0.002 0.000 2.170 39 E HA -0.129 4.222 4.350 0.001 0.000 0.191 39 E C 1.490 178.091 176.600 0.001 0.000 0.981 39 E CA 1.489 57.890 56.400 0.001 0.000 0.830 39 E CB 0.015 29.716 29.700 0.002 0.000 0.775 39 E HN -0.646 7.584 8.360 0.002 0.131 0.470 40 K N -0.990 119.411 120.400 0.002 0.000 1.984 40 K HA -0.176 4.145 4.320 0.002 0.000 0.209 40 K C 1.956 178.557 176.600 0.001 0.000 1.046 40 K CA 2.012 58.300 56.287 0.002 0.000 0.934 40 K CB 0.063 32.565 32.500 0.002 0.000 0.717 40 K HN -0.469 7.662 8.250 0.002 0.120 0.438 41 L N -4.638 116.585 121.223 0.001 0.000 2.591 41 L HA 0.042 4.383 4.340 0.001 0.000 0.228 41 L C -0.611 176.260 176.870 0.001 0.000 1.133 41 L CA -0.164 54.677 54.840 0.001 0.000 0.880 41 L CB 0.002 42.061 42.059 0.001 0.000 1.033 41 L HN -0.291 7.940 8.230 0.001 0.000 0.450 42 N N -3.198 115.503 118.700 0.001 0.000 2.741 42 N HA -0.354 4.467 4.740 0.001 -0.080 0.250 42 N C -1.440 174.070 175.510 0.001 0.000 1.115 42 N CA 1.330 54.381 53.050 0.001 0.000 0.724 42 N CB -0.970 37.517 38.487 0.001 0.000 1.090 42 N HN -0.195 8.074 8.380 0.001 0.111 0.558 43 V N -0.626 119.288 119.914 0.001 0.000 2.483 43 V HA 0.428 4.548 4.120 0.000 0.000 0.295 43 V C -2.228 173.866 176.094 0.001 0.000 1.035 43 V CA -3.117 59.183 62.300 0.000 0.000 0.896 43 V CB 1.970 33.794 31.823 0.000 0.000 0.986 43 V HN -0.750 7.413 8.190 0.001 0.028 0.447 44 P HA 0.080 4.500 4.420 0.001 0.000 0.271 44 P C 0.321 177.622 177.300 0.001 0.000 1.216 44 P CA -0.574 62.527 63.100 0.001 0.000 0.771 44 P CB 0.485 32.186 31.700 0.001 0.000 0.864 45 V N 1.875 121.790 119.914 0.001 0.000 2.688 45 V HA -0.397 3.723 4.120 0.001 0.000 0.256 45 V C 1.401 177.496 176.094 0.002 0.000 1.084 45 V CA 2.819 65.120 62.300 0.001 0.000 1.103 45 V CB -0.305 31.519 31.823 0.002 0.000 0.688 45 V HN 0.371 8.562 8.190 0.002 0.000 0.480 46 R N -3.455 117.046 120.500 0.002 0.000 2.120 46 R HA -0.220 4.121 4.340 0.003 0.000 0.234 46 R C 0.960 177.261 176.300 0.001 0.000 1.123 46 R CA 2.019 58.120 56.100 0.002 0.000 0.975 46 R CB -0.603 29.699 30.300 0.002 0.000 0.866 46 R HN -0.014 8.214 8.270 0.002 0.043 0.446 47 Q N -2.424 117.376 119.800 0.001 0.000 2.123 47 Q HA -0.026 4.435 4.340 0.000 -0.121 0.193 47 Q C 0.628 176.627 176.000 -0.001 0.000 0.981 47 Q CA 1.254 57.057 55.803 0.000 0.000 0.833 47 Q CB 1.709 30.447 28.738 -0.000 0.000 0.914 47 Q HN -0.399 7.736 8.270 0.001 0.135 0.484 48 Q N 0.641 120.440 119.800 -0.001 0.000 2.349 48 Q HA -0.105 4.457 4.340 -0.002 -0.224 0.287 48 Q C -0.424 175.575 176.000 -0.003 0.000 1.044 48 Q CA 0.773 56.575 55.803 -0.002 0.000 0.918 48 Q CB 0.673 29.411 28.738 -0.001 0.000 1.242 48 Q HN -0.605 7.665 8.270 -0.000 0.000 0.405 49 R N 3.772 124.270 120.500 -0.004 0.000 2.564 49 R HA 0.291 4.627 4.340 -0.007 0.000 0.284 49 R C -2.070 174.224 176.300 -0.009 0.000 1.031 49 R CA -1.377 54.719 56.100 -0.007 0.000 0.904 49 R CB 3.560 33.857 30.300 -0.006 0.000 1.199 49 R HN 0.321 8.662 8.270 -0.004 -0.074 0.443 50 L N 4.131 125.345 121.223 -0.014 0.000 2.399 50 L HA 0.647 5.176 4.340 -0.005 -0.192 0.266 50 L C -0.798 176.059 176.870 -0.022 0.000 1.114 50 L CA -0.830 54.001 54.840 -0.014 0.000 0.804 50 L CB 1.371 43.419 42.059 -0.019 0.000 1.146 50 L HN 0.383 8.603 8.230 -0.016 0.000 0.451 51 L N -2.671 118.550 121.223 -0.004 0.000 2.482 51 L HA 0.471 4.955 4.340 -0.023 -0.158 0.263 51 L C -1.973 174.929 176.870 0.055 0.000 0.957 51 L CA -1.117 53.722 54.840 -0.002 0.000 0.836 51 L CB 4.456 46.505 42.059 -0.016 0.000 1.324 51 L HN 0.102 8.338 8.230 0.010 0.000 0.406 52 F N 3.251 123.131 119.950 -0.118 0.000 2.499 52 F HA 0.469 4.956 4.527 -0.066 0.000 0.333 52 F C -0.573 175.192 175.800 -0.059 0.000 1.138 52 F CA -1.180 56.765 58.000 -0.092 0.000 0.945 52 F CB 2.764 41.688 39.000 -0.126 0.000 1.181 52 F HN 0.221 8.564 8.300 0.072 0.000 0.435 53 K N 7.128 127.228 120.400 -0.499 0.000 3.012 53 K HA -0.378 3.750 4.320 -0.320 0.000 0.259 53 K C -0.123 176.412 176.600 -0.109 0.000 0.989 53 K CA 0.707 56.795 56.287 -0.332 0.000 0.728 53 K CB -2.085 30.200 32.500 -0.359 0.000 1.260 53 K HN 1.032 8.913 8.250 -0.615 0.000 0.480 54 G N -5.199 103.556 108.800 -0.075 0.000 2.147 54 G HA2 -0.411 3.531 3.960 -0.030 0.000 0.244 54 G HA3 -0.411 3.533 3.960 -0.026 0.000 0.244 54 G C -1.396 173.509 174.900 0.008 0.000 1.005 54 G CA -0.155 44.928 45.100 -0.028 0.000 0.713 54 G HN 0.066 8.277 8.290 -0.098 0.020 0.515 55 K N 0.675 121.090 120.400 0.026 0.000 2.307 55 K HA 0.251 4.603 4.320 0.053 0.000 0.263 55 K C -1.545 175.031 176.600 -0.039 0.000 0.973 55 K CA -2.001 54.308 56.287 0.036 0.000 0.846 55 K CB 1.822 34.383 32.500 0.101 0.000 1.100 55 K HN -0.339 7.759 8.250 0.025 0.167 0.438 56 A N 8.037 130.846 122.820 -0.018 0.000 2.347 56 A HA 0.241 4.530 4.320 -0.051 0.000 0.287 56 A C -0.924 176.611 177.584 -0.081 0.000 1.199 56 A CA -0.768 51.246 52.037 -0.037 0.000 0.851 56 A CB 0.392 19.396 19.000 0.006 0.000 1.118 56 A HN 0.558 8.722 8.150 0.024 0.000 0.525 57 L N 3.087 124.207 121.223 -0.171 0.000 2.395 57 L HA 0.100 4.261 4.340 -0.298 0.000 0.269 57 L C 0.144 177.015 176.870 0.002 0.000 1.133 57 L CA -0.778 53.938 54.840 -0.206 0.000 0.812 57 L CB 0.624 42.507 42.059 -0.294 0.000 1.125 57 L HN 0.285 8.428 8.230 -0.145 0.000 0.452 58 A N 2.311 125.199 122.820 0.112 0.000 2.288 58 A HA 0.293 4.646 4.320 0.055 0.000 0.320 58 A C -1.170 176.458 177.584 0.073 0.000 1.217 58 A CA -1.662 50.428 52.037 0.089 0.000 0.840 58 A CB 1.762 20.824 19.000 0.105 0.000 1.179 58 A HN 0.116 8.408 8.150 0.237 0.000 0.504 59 D N 2.916 123.340 120.400 0.041 0.000 2.433 59 D HA -0.303 4.420 4.640 0.030 -0.065 0.274 59 D C -0.349 175.972 176.300 0.034 0.000 1.344 59 D CA 1.097 55.116 54.000 0.031 0.000 0.989 59 D CB -1.321 39.491 40.800 0.020 0.000 1.116 59 D HN 0.390 8.779 8.370 0.033 0.000 0.533 60 G N 2.946 111.770 108.800 0.039 0.000 3.675 60 G HA2 -0.287 3.686 3.960 0.022 0.000 0.206 60 G HA3 -0.287 3.689 3.960 0.027 0.000 0.206 60 G C -0.899 174.022 174.900 0.035 0.000 1.086 60 G CA -0.040 45.079 45.100 0.031 0.000 0.894 60 G HN -0.153 8.216 8.290 0.045 -0.052 0.412 61 K N 1.452 121.889 120.400 0.061 0.000 2.143 61 K HA -0.070 4.258 4.320 0.013 0.000 0.239 61 K C -1.039 175.601 176.600 0.067 0.000 1.048 61 K CA 0.403 56.724 56.287 0.057 0.000 0.867 61 K CB 0.772 33.328 32.500 0.094 0.000 1.088 61 K HN -0.346 7.953 8.250 0.082 0.000 0.510 62 R N -2.425 118.100 120.500 0.042 0.000 2.562 62 R HA 0.351 4.886 4.340 0.043 -0.170 0.298 62 R C 2.006 178.356 176.300 0.084 0.000 0.961 62 R CA -0.741 55.383 56.100 0.040 0.000 0.881 62 R CB 1.432 31.731 30.300 -0.001 0.000 1.159 62 R HN 0.219 8.485 8.270 -0.006 0.000 0.450 63 L N 4.507 125.770 121.223 0.067 0.000 2.129 63 L HA -0.460 3.955 4.340 0.124 0.000 0.212 63 L C 1.183 178.053 176.870 0.001 0.000 1.087 63 L CA 3.765 58.629 54.840 0.040 0.000 0.757 63 L CB -0.571 41.458 42.059 -0.050 0.000 0.896 63 L HN 0.062 8.314 8.230 0.037 0.000 0.434 64 S N -1.999 113.691 115.700 -0.017 0.000 2.399 64 S HA -0.310 4.132 4.470 -0.047 0.000 0.231 64 S C 2.356 176.927 174.600 -0.050 0.000 1.022 64 S CA 2.420 60.598 58.200 -0.036 0.000 0.983 64 S CB -0.532 62.649 63.200 -0.030 0.000 0.803 64 S HN -0.184 8.094 8.310 -0.009 0.026 0.480 65 D N 2.006 122.364 120.400 -0.070 0.000 2.219 65 D HA -0.160 4.406 4.640 -0.124 0.000 0.205 65 D C 0.851 177.020 176.300 -0.219 0.000 0.970 65 D CA 2.336 56.240 54.000 -0.160 0.000 0.851 65 D CB 0.153 40.811 40.800 -0.237 0.000 0.943 65 D HN -0.044 8.159 8.370 -0.045 0.140 0.488 66 Y N -3.850 116.388 120.300 -0.104 0.000 2.529 66 Y HA 0.043 4.554 4.550 -0.064 0.000 0.290 66 Y C -0.743 175.068 175.900 -0.150 0.000 1.177 66 Y CA 0.250 58.276 58.100 -0.123 0.000 1.305 66 Y CB 0.460 38.809 38.460 -0.185 0.000 1.047 66 Y HN -0.796 7.373 8.280 0.047 0.140 0.522 67 S N -1.065 114.620 115.700 -0.024 0.000 3.787 67 S HA -0.313 4.140 4.470 -0.028 0.000 0.321 67 S C -1.039 173.497 174.600 -0.106 0.000 1.119 67 S CA 1.207 59.388 58.200 -0.031 0.000 0.918 67 S CB -1.264 61.955 63.200 0.031 0.000 0.913 67 S HN -0.306 7.770 8.310 -0.038 0.211 0.506 68 I N 1.042 121.479 120.570 -0.223 0.000 2.330 68 I HA 0.113 4.089 4.170 -0.322 0.000 0.286 68 I C -0.367 175.668 176.117 -0.138 0.000 1.025 68 I CA -0.468 60.620 61.300 -0.353 0.000 1.197 68 I CB 0.292 37.864 38.000 -0.712 0.000 1.358 68 I HN -0.557 7.554 8.210 -0.165 0.000 0.467 69 G N 6.345 115.117 108.800 -0.045 0.000 2.574 69 G HA2 0.372 4.319 3.960 -0.023 0.000 0.248 69 G HA3 0.372 4.337 3.960 0.008 0.000 0.248 69 G C -2.558 172.345 174.900 0.005 0.000 1.422 69 G CA -1.783 43.311 45.100 -0.011 0.000 1.051 69 G HN 0.093 8.378 8.290 -0.007 0.000 0.560 70 P HA -0.105 4.324 4.420 0.015 0.000 0.273 70 P C -0.374 176.948 177.300 0.037 0.000 1.250 70 P CA -0.185 62.927 63.100 0.020 0.000 0.793 70 P CB 0.758 32.467 31.700 0.015 0.000 1.011 71 N N -5.359 113.362 118.700 0.034 0.000 2.727 71 N HA -0.413 4.348 4.740 0.034 0.000 0.249 71 N C -1.293 174.256 175.510 0.065 0.000 1.048 71 N CA 1.382 54.456 53.050 0.040 0.000 0.714 71 N CB -1.227 37.280 38.487 0.034 0.000 0.959 71 N HN 0.304 8.700 8.380 0.026 0.000 0.544 72 S N -0.550 115.200 115.700 0.082 0.000 2.442 72 S HA 0.154 4.727 4.470 0.172 0.000 0.297 72 S C -0.787 173.890 174.600 0.128 0.000 1.131 72 S CA -0.108 58.182 58.200 0.151 0.000 1.092 72 S CB 1.653 64.965 63.200 0.187 0.000 0.998 72 S HN -0.431 7.908 8.310 0.062 0.008 0.478 73 K N 6.656 127.126 120.400 0.117 0.000 2.264 73 K HA 0.115 4.592 4.320 0.059 -0.122 0.277 73 K C -0.820 175.831 176.600 0.084 0.000 1.067 73 K CA -0.653 55.675 56.287 0.068 0.000 0.900 73 K CB 0.447 32.960 32.500 0.022 0.000 1.124 73 K HN 0.236 8.557 8.250 0.118 0.000 0.469 74 L N 4.784 126.059 121.223 0.088 0.000 2.375 74 L HA 0.000 4.430 4.340 0.150 0.000 0.271 74 L C -0.697 176.193 176.870 0.033 0.000 1.107 74 L CA -0.534 54.360 54.840 0.090 0.000 0.806 74 L CB 1.862 43.965 42.059 0.073 0.000 1.146 74 L HN 0.203 8.476 8.230 0.070 0.000 0.447 75 N N 1.278 119.989 118.700 0.018 0.000 2.419 75 N HA 0.461 5.363 4.740 -0.007 -0.167 0.277 75 N C -1.288 174.220 175.510 -0.003 0.000 1.006 75 N CA -0.038 53.009 53.050 -0.005 0.000 0.923 75 N CB 1.672 40.144 38.487 -0.025 0.000 1.140 75 N HN 0.230 8.630 8.380 0.033 0.000 0.488 76 L N 4.677 125.898 121.223 -0.004 0.000 2.325 76 L HA 0.555 5.074 4.340 -0.003 -0.182 0.279 76 L C -1.562 175.304 176.870 -0.007 0.000 1.054 76 L CA -1.227 53.611 54.840 -0.004 0.000 0.804 76 L CB 2.641 44.699 42.059 -0.002 0.000 1.200 76 L HN 0.672 8.780 8.230 -0.005 0.119 0.436 77 V N 4.479 124.389 119.914 -0.006 0.000 2.841 77 V HA 0.278 4.394 4.120 -0.007 0.000 0.310 77 V C -1.808 174.283 176.094 -0.005 0.000 1.090 77 V CA -1.423 60.873 62.300 -0.006 0.000 0.930 77 V CB 4.145 35.964 31.823 -0.008 0.000 1.014 77 V HN 0.454 8.625 8.190 -0.006 0.016 0.425 78 V N 3.948 123.860 119.914 -0.004 0.000 2.394 78 V HA 0.132 4.250 4.120 -0.002 0.000 0.282 78 V C -0.737 175.355 176.094 -0.002 0.000 1.031 78 V CA -1.223 61.075 62.300 -0.003 0.000 0.881 78 V CB 0.398 32.219 31.823 -0.003 0.000 0.982 78 V HN 0.162 8.349 8.190 -0.005 0.000 0.451 79 K N 8.002 128.401 120.400 -0.002 0.000 2.316 79 K HA 0.491 4.811 4.320 -0.001 0.000 0.251 79 K C -2.153 174.447 176.600 -0.000 0.000 0.934 79 K CA -3.728 52.559 56.287 -0.001 0.000 0.802 79 K CB 1.798 34.298 32.500 -0.000 0.000 1.171 79 K HN 0.234 8.381 8.250 -0.001 0.102 0.426 80 P HA 0.061 4.481 4.420 0.000 0.000 0.271 80 P C -1.494 175.806 177.300 0.001 0.000 1.226 80 P CA 0.113 63.213 63.100 0.000 0.000 0.765 80 P CB 0.288 31.988 31.700 0.000 0.000 0.835 81 L N 0.000 121.223 121.223 0.001 0.000 0.000 81 L HA 0.000 4.341 4.340 0.001 0.000 0.000 81 L CA 0.000 54.841 54.840 0.001 0.000 0.000 81 L CB 0.000 42.060 42.059 0.001 0.000 0.000 81 L HN 0.000 8.230 8.230 0.001 0.000 0.000