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 2jn4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVMIRKTAT GHSAYVAKKD LEELIVEMEN PALWGGKVTL ANGWQLELPA DATA SEQUENCE MAADTPLPIT VEARKL 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 4.490 4.480 0.017 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 K N 2.375 122.784 120.400 0.014 0.000 2.443 2 K HA 0.465 4.919 4.320 0.036 -0.112 0.252 2 K C -2.679 173.917 176.600 -0.006 0.000 0.933 2 K CA -0.662 55.637 56.287 0.020 0.000 0.792 2 K CB 3.289 35.806 32.500 0.028 0.000 1.185 2 K HN 0.147 8.400 8.250 0.005 0.000 0.425 3 V N 4.816 124.740 119.914 0.017 0.000 2.808 3 V HA 0.470 4.668 4.120 -0.065 -0.117 0.308 3 V C -3.129 173.008 176.094 0.072 0.000 1.099 3 V CA -2.030 60.269 62.300 -0.002 0.000 0.920 3 V CB 4.393 36.204 31.823 -0.021 0.000 1.014 3 V HN 0.896 9.112 8.190 0.043 0.000 0.425 4 M N 8.937 128.617 119.600 0.133 0.000 2.072 4 M HA 0.522 5.237 4.480 0.154 -0.143 0.331 4 M C -1.945 174.448 176.300 0.156 0.000 1.004 4 M CA -1.465 53.945 55.300 0.183 0.000 0.952 4 M CB 2.378 35.137 32.600 0.265 0.000 1.511 4 M HN 0.740 9.103 8.290 0.121 0.000 0.422 5 I N 8.474 129.123 120.570 0.131 0.000 2.363 5 I HA 0.139 4.455 4.170 0.076 -0.100 0.292 5 I C -1.296 174.903 176.117 0.137 0.000 1.075 5 I CA -1.767 59.600 61.300 0.112 0.000 1.333 5 I CB -1.591 36.469 38.000 0.100 0.000 1.415 5 I HN 0.883 9.185 8.210 0.153 0.000 0.502 6 R N 8.418 128.981 120.500 0.105 0.000 2.312 6 R HA 0.297 4.684 4.340 0.078 0.000 0.311 6 R C -1.588 174.749 176.300 0.063 0.000 1.004 6 R CA -0.683 55.462 56.100 0.075 0.000 0.902 6 R CB 1.677 32.003 30.300 0.044 0.000 1.073 6 R HN 0.295 8.624 8.270 0.099 0.000 0.457 7 K N 2.006 122.433 120.400 0.044 0.000 2.375 7 K HA 0.618 4.928 4.320 -0.017 0.000 0.249 7 K C -0.525 176.048 176.600 -0.044 0.000 0.942 7 K CA -1.735 54.557 56.287 0.009 0.000 0.806 7 K CB 4.025 36.565 32.500 0.067 0.000 1.227 7 K HN 0.132 8.407 8.250 0.041 0.000 0.430 8 T N 2.480 116.959 114.554 -0.124 0.000 2.838 8 T HA 0.242 4.553 4.350 -0.065 0.000 0.292 8 T C -0.388 174.216 174.700 -0.160 0.000 1.113 8 T CA -1.896 60.136 62.100 -0.113 0.000 1.008 8 T CB 2.536 71.344 68.868 -0.100 0.000 1.259 8 T HN 0.482 8.589 8.240 -0.221 0.000 0.520 9 A N 0.662 123.424 122.820 -0.096 0.000 1.865 9 A HA -0.202 4.091 4.320 -0.046 0.000 0.217 9 A C 0.065 177.588 177.584 -0.102 0.000 1.191 9 A CA 2.415 54.411 52.037 -0.069 0.000 0.623 9 A CB -0.231 18.752 19.000 -0.028 0.000 0.826 9 A HN 0.302 8.412 8.150 -0.067 0.000 0.444 10 T N -6.192 108.296 114.554 -0.109 0.000 3.034 10 T HA 0.029 4.386 4.350 0.012 0.000 0.248 10 T C 0.371 174.961 174.700 -0.184 0.000 1.040 10 T CA 0.105 62.164 62.100 -0.069 0.000 1.107 10 T CB 0.590 69.456 68.868 -0.005 0.000 0.932 10 T HN -0.489 7.697 8.240 -0.089 0.000 0.474 11 G N -0.059 108.604 108.800 -0.228 0.000 2.403 11 G HA2 -0.031 3.890 3.960 -0.064 0.000 0.259 11 G HA3 -0.031 3.857 3.960 -0.120 0.000 0.259 11 G C -1.957 172.701 174.900 -0.402 0.000 1.244 11 G CA -0.111 44.875 45.100 -0.190 0.000 0.849 11 G HN -0.323 7.861 8.290 -0.178 0.000 0.532 12 H N 3.374 122.460 119.070 0.026 0.000 2.906 12 H HA 0.434 5.014 4.556 0.039 0.000 0.324 12 H C -1.043 174.297 175.328 0.020 0.000 0.973 12 H CA -0.869 55.196 56.048 0.028 0.000 1.321 12 H CB 2.065 31.841 29.762 0.024 0.000 1.535 12 H HN 0.126 8.456 8.280 0.084 0.000 0.518 13 S N 4.965 120.729 115.700 0.108 0.000 2.548 13 S HA 0.725 5.378 4.470 0.072 -0.139 0.286 13 S C -2.284 172.359 174.600 0.073 0.000 1.098 13 S CA -0.744 57.502 58.200 0.075 0.000 0.930 13 S CB 3.572 66.802 63.200 0.050 0.000 1.070 13 S HN 0.526 8.893 8.310 0.095 0.000 0.480 14 A N 2.928 125.785 122.820 0.062 0.000 2.343 14 A HA 0.432 4.791 4.320 0.066 0.000 0.308 14 A C -2.763 174.875 177.584 0.090 0.000 1.092 14 A CA -1.448 50.621 52.037 0.054 0.000 0.751 14 A CB 3.349 22.350 19.000 0.002 0.000 1.203 14 A HN 0.798 8.981 8.150 0.054 0.000 0.452 15 Y N 6.727 127.014 120.300 -0.021 0.000 2.491 15 Y HA 0.447 5.152 4.550 -0.050 -0.184 0.334 15 Y C -1.781 174.099 175.900 -0.033 0.000 0.969 15 Y CA -2.757 55.324 58.100 -0.032 0.000 1.241 15 Y CB 1.189 39.636 38.460 -0.020 0.000 1.105 15 Y HN 0.828 9.113 8.280 0.184 0.106 0.503 16 V N 9.304 128.936 119.914 -0.471 0.000 2.364 16 V HA -0.080 3.860 4.120 -0.299 0.000 0.252 16 V C -0.398 175.232 176.094 -0.774 0.000 1.075 16 V CA 0.290 62.312 62.300 -0.463 0.000 1.033 16 V CB -0.666 30.967 31.823 -0.317 0.000 1.116 16 V HN 0.950 8.859 8.190 -0.328 0.084 0.488 17 A N 10.167 132.553 122.820 -0.724 0.000 1.883 17 A HA -0.263 3.394 4.320 -1.105 0.000 0.217 17 A C 1.774 179.180 177.584 -0.295 0.000 1.186 17 A CA 3.207 54.887 52.037 -0.595 0.000 0.624 17 A CB -0.399 18.507 19.000 -0.156 0.000 0.822 17 A HN 0.496 8.367 8.150 -0.465 0.000 0.444 18 K N -2.860 117.427 120.400 -0.189 0.000 2.360 18 K HA -0.192 4.091 4.320 -0.063 0.000 0.201 18 K C 0.902 177.434 176.600 -0.115 0.000 1.046 18 K CA 2.027 58.256 56.287 -0.096 0.000 0.945 18 K CB -0.740 31.740 32.500 -0.034 0.000 0.750 18 K HN -0.099 8.042 8.250 -0.182 0.000 0.464 19 K N -2.681 117.591 120.400 -0.214 0.000 2.412 19 K HA -0.029 4.200 4.320 -0.152 0.000 0.202 19 K C -0.528 175.941 176.600 -0.218 0.000 1.102 19 K CA -0.360 55.788 56.287 -0.232 0.000 1.027 19 K CB 1.079 33.336 32.500 -0.405 0.000 0.931 19 K HN -0.524 7.381 8.250 -0.295 0.168 0.557 20 D N -1.631 118.614 120.400 -0.258 0.000 2.870 20 D HA -0.328 4.241 4.640 -0.119 0.000 0.228 20 D C -1.331 174.938 176.300 -0.052 0.000 1.147 20 D CA 1.299 55.245 54.000 -0.089 0.000 0.757 20 D CB -0.404 40.426 40.800 0.050 0.000 1.091 20 D HN -0.086 7.932 8.370 -0.351 0.141 0.429 21 L N -0.556 120.511 121.223 -0.260 0.000 2.255 21 L HA 0.296 4.567 4.340 -0.116 0.000 0.289 21 L C -2.499 174.322 176.870 -0.081 0.000 1.046 21 L CA -0.562 54.157 54.840 -0.203 0.000 0.816 21 L CB 1.474 43.288 42.059 -0.408 0.000 1.197 21 L HN -0.582 7.368 8.230 -0.426 0.025 0.427 22 E N 7.886 128.134 120.200 0.080 0.000 2.129 22 E HA 0.463 5.142 4.350 0.138 -0.247 0.268 22 E C -1.126 175.493 176.600 0.033 0.000 0.900 22 E CA -1.456 55.022 56.400 0.130 0.000 0.755 22 E CB 1.930 31.744 29.700 0.190 0.000 1.117 22 E HN 0.441 8.841 8.360 0.068 0.000 0.410 23 E N 7.181 127.391 120.200 0.017 0.000 2.369 23 E HA 0.262 4.615 4.350 0.005 0.000 0.270 23 E C -1.908 174.708 176.600 0.026 0.000 0.909 23 E CA -2.535 53.869 56.400 0.006 0.000 0.775 23 E CB 3.509 33.199 29.700 -0.016 0.000 1.270 23 E HN 0.283 8.659 8.360 0.027 0.000 0.445 24 L N 1.846 123.085 121.223 0.027 0.000 2.397 24 L HA 0.093 4.588 4.340 0.051 -0.124 0.271 24 L C 0.018 176.912 176.870 0.040 0.000 1.148 24 L CA 0.137 55.002 54.840 0.040 0.000 0.825 24 L CB 0.544 42.624 42.059 0.037 0.000 1.117 24 L HN 0.365 8.607 8.230 0.019 0.000 0.456 25 I N 2.747 123.350 120.570 0.055 0.000 2.363 25 I HA -0.188 3.990 4.170 0.014 0.000 0.292 25 I C -0.054 176.071 176.117 0.013 0.000 1.075 25 I CA 1.238 62.554 61.300 0.028 0.000 1.333 25 I CB -0.643 37.371 38.000 0.023 0.000 1.415 25 I HN 0.206 8.468 8.210 0.086 0.000 0.502 26 V N 2.777 122.693 119.914 0.004 0.000 3.431 26 V HA 0.219 4.343 4.120 0.006 0.000 0.253 26 V C -0.283 175.801 176.094 -0.016 0.000 1.184 26 V CA -0.412 61.889 62.300 0.001 0.000 1.104 26 V CB 1.052 32.882 31.823 0.010 0.000 0.799 26 V HN -0.206 7.988 8.190 0.006 0.000 0.462 27 E N 0.656 120.842 120.200 -0.025 0.000 2.256 27 E HA 0.333 4.663 4.350 -0.033 0.000 0.268 27 E C -2.137 174.432 176.600 -0.051 0.000 0.877 27 E CA -0.926 55.455 56.400 -0.032 0.000 0.757 27 E CB 2.962 32.650 29.700 -0.019 0.000 1.183 27 E HN -0.545 7.803 8.360 -0.020 0.000 0.418 28 M N 3.605 123.169 119.600 -0.059 0.000 2.591 28 M HA 0.238 4.670 4.480 -0.080 0.000 0.306 28 M C -0.350 175.922 176.300 -0.046 0.000 1.190 28 M CA -1.443 53.813 55.300 -0.072 0.000 0.889 28 M CB 3.031 35.570 32.600 -0.103 0.000 1.728 28 M HN 0.175 8.435 8.290 -0.050 0.000 0.458 29 E N 3.161 123.337 120.200 -0.041 0.000 2.028 29 E HA -0.187 4.152 4.350 -0.019 0.000 0.191 29 E C -0.339 176.258 176.600 -0.006 0.000 0.988 29 E CA 2.066 58.455 56.400 -0.019 0.000 0.799 29 E CB 0.665 30.360 29.700 -0.009 0.000 0.755 29 E HN 0.323 8.651 8.360 -0.054 0.000 0.447 30 N N -2.633 116.068 118.700 0.002 0.000 2.362 30 N HA 0.311 5.058 4.740 0.012 0.000 0.298 30 N C -1.901 173.605 175.510 -0.006 0.000 1.048 30 N CA -3.226 49.832 53.050 0.015 0.000 0.858 30 N CB 1.316 39.833 38.487 0.051 0.000 1.218 30 N HN -0.764 7.615 8.380 -0.002 0.000 0.488 31 P HA -0.237 4.159 4.420 -0.041 0.000 0.219 31 P C -0.361 176.915 177.300 -0.040 0.000 1.151 31 P CA 1.781 64.867 63.100 -0.023 0.000 0.850 31 P CB 0.041 31.741 31.700 -0.000 0.000 0.784 32 A N -1.959 120.865 122.820 0.007 0.000 1.826 32 A HA -0.158 4.199 4.320 0.061 0.000 0.214 32 A C 0.218 177.797 177.584 -0.008 0.000 1.212 32 A CA 1.697 53.763 52.037 0.048 0.000 0.605 32 A CB 0.338 19.408 19.000 0.116 0.000 0.861 32 A HN 0.027 8.164 8.150 0.028 0.030 0.447 33 L N -7.865 113.396 121.223 0.062 0.000 1.284 33 L HA -0.029 4.250 4.340 -0.103 0.000 0.047 33 L C -1.238 175.655 176.870 0.038 0.000 1.584 33 L CA 0.129 54.976 54.840 0.011 0.000 1.080 33 L CB 0.503 42.624 42.059 0.103 0.000 2.129 33 L HN -0.717 7.576 8.230 0.105 0.000 0.425 34 W N -1.110 120.195 121.300 0.008 0.000 2.079 34 W HA -0.194 4.474 4.660 0.013 0.000 0.354 34 W C 0.263 176.785 176.519 0.004 0.000 1.302 34 W CA 2.665 60.017 57.345 0.012 0.000 1.281 34 W CB 0.367 29.838 29.460 0.020 0.000 1.165 34 W HN -0.218 8.342 8.180 0.634 0.000 0.603 35 G N -1.405 107.539 108.800 0.241 0.000 3.876 35 G HA2 -0.112 3.936 3.960 0.146 0.000 0.203 35 G HA3 -0.112 3.910 3.960 0.103 0.000 0.203 35 G C -1.849 173.103 174.900 0.086 0.000 1.162 35 G CA -0.358 44.824 45.100 0.138 0.000 0.903 35 G HN 0.150 8.603 8.290 0.272 0.000 0.390 36 G N 0.655 109.482 108.800 0.046 0.000 3.125 36 G HA2 0.163 4.141 3.960 0.030 0.000 0.136 36 G HA3 0.163 4.309 3.960 0.011 -0.179 0.136 36 G C -2.197 172.690 174.900 -0.021 0.000 1.411 36 G CA 0.449 45.559 45.100 0.017 0.000 1.130 36 G HN 0.197 8.505 8.290 0.031 0.000 0.701 37 K N 0.862 121.240 120.400 -0.036 0.000 2.340 37 K HA 0.754 5.158 4.320 -0.070 -0.127 0.244 37 K C -2.163 174.393 176.600 -0.073 0.000 0.973 37 K CA -2.017 54.235 56.287 -0.057 0.000 0.828 37 K CB 3.366 35.839 32.500 -0.045 0.000 1.226 37 K HN -0.402 8.057 8.250 -0.025 -0.224 0.437 38 V N -0.274 119.590 119.914 -0.083 0.000 2.925 38 V HA 0.407 4.581 4.120 -0.073 -0.097 0.311 38 V C -2.038 174.031 176.094 -0.043 0.000 1.104 38 V CA -2.241 60.011 62.300 -0.081 0.000 0.954 38 V CB 4.613 36.360 31.823 -0.127 0.000 1.022 38 V HN 0.672 8.813 8.190 -0.082 0.000 0.427 39 T N 9.479 124.017 114.554 -0.026 0.000 2.841 39 T HA 0.612 5.162 4.350 0.023 -0.186 0.285 39 T C -1.150 173.562 174.700 0.020 0.000 0.991 39 T CA -0.793 61.310 62.100 0.006 0.000 0.966 39 T CB 1.703 70.572 68.868 0.001 0.000 0.962 39 T HN 0.582 8.800 8.240 -0.037 0.000 0.438 40 L N 3.923 125.179 121.223 0.054 0.000 2.468 40 L HA 0.321 4.819 4.340 0.030 -0.140 0.254 40 L C 1.761 178.661 176.870 0.049 0.000 1.171 40 L CA -2.200 52.669 54.840 0.050 0.000 0.809 40 L CB -0.300 41.794 42.059 0.060 0.000 1.155 40 L HN 0.840 9.123 8.230 0.088 0.000 0.473 41 A N 2.150 124.991 122.820 0.035 0.000 2.172 41 A HA -0.274 4.063 4.320 0.029 0.000 0.216 41 A C 0.709 178.316 177.584 0.038 0.000 1.154 41 A CA 2.639 54.694 52.037 0.030 0.000 0.701 41 A CB -0.343 18.670 19.000 0.022 0.000 0.789 41 A HN 0.463 8.630 8.150 0.029 0.000 0.465 42 N N -4.446 114.284 118.700 0.050 0.000 2.422 42 N HA -0.153 4.614 4.740 0.044 0.000 0.181 42 N C 0.712 176.305 175.510 0.138 0.000 1.080 42 N CA 0.174 53.262 53.050 0.064 0.000 0.893 42 N CB 0.612 39.103 38.487 0.007 0.000 0.973 42 N HN -0.193 8.140 8.380 0.050 0.076 0.456 43 G N -0.982 107.902 108.800 0.140 0.000 2.213 43 G HA2 -0.261 3.746 3.960 0.079 0.000 0.226 43 G HA3 -0.261 3.775 3.960 0.126 0.000 0.226 43 G C -1.052 173.952 174.900 0.174 0.000 0.992 43 G CA -0.071 45.108 45.100 0.132 0.000 0.632 43 G HN -0.320 7.862 8.290 0.110 0.175 0.511 44 W N 0.515 121.798 121.300 -0.028 0.000 2.181 44 W HA -0.056 4.584 4.660 -0.033 0.000 0.335 44 W C -1.055 175.439 176.519 -0.042 0.000 1.310 44 W CA -0.219 57.105 57.345 -0.035 0.000 1.226 44 W CB 0.486 29.922 29.460 -0.040 0.000 1.155 44 W HN -0.372 7.986 8.180 0.429 0.079 0.565 45 Q N 1.738 121.558 119.800 0.034 0.000 2.312 45 Q HA 0.898 5.457 4.340 0.022 -0.206 0.263 45 Q C -1.003 174.997 176.000 0.000 0.000 0.995 45 Q CA -1.191 54.609 55.803 -0.004 0.000 0.853 45 Q CB 3.022 31.720 28.738 -0.066 0.000 1.300 45 Q HN 0.430 8.620 8.270 -0.134 0.000 0.448 46 L N 3.634 124.855 121.223 -0.004 0.000 2.386 46 L HA 0.482 4.932 4.340 -0.008 -0.115 0.271 46 L C -2.230 174.596 176.870 -0.074 0.000 0.993 46 L CA -1.485 53.342 54.840 -0.022 0.000 0.819 46 L CB 4.252 46.304 42.059 -0.011 0.000 1.294 46 L HN 0.951 9.171 8.230 -0.017 0.000 0.414 47 E N 4.718 124.878 120.200 -0.068 0.000 2.283 47 E HA 0.296 4.737 4.350 -0.074 -0.136 0.278 47 E C -1.312 175.223 176.600 -0.107 0.000 1.027 47 E CA -0.915 55.442 56.400 -0.071 0.000 0.843 47 E CB 1.936 31.614 29.700 -0.036 0.000 1.062 47 E HN 0.392 8.617 8.360 -0.049 0.105 0.401 48 L N 5.481 126.630 121.223 -0.123 0.000 2.287 48 L HA 0.511 4.699 4.340 -0.253 0.000 0.287 48 L C -1.746 175.200 176.870 0.127 0.000 1.022 48 L CA -4.088 50.661 54.840 -0.153 0.000 0.814 48 L CB -0.753 41.076 42.059 -0.382 0.000 1.217 48 L HN 0.611 8.672 8.230 -0.091 0.114 0.420 49 P HA -0.153 4.354 4.420 0.146 0.000 0.234 49 P C -0.980 176.482 177.300 0.269 0.000 1.162 49 P CA 0.167 63.408 63.100 0.236 0.000 0.759 49 P CB 0.271 32.111 31.700 0.234 0.000 0.813 50 A N -2.983 120.122 122.820 0.474 0.000 2.009 50 A HA -0.166 4.474 4.320 0.534 0.000 0.247 50 A C -1.256 176.388 177.584 0.099 0.000 1.355 50 A CA 0.808 53.055 52.037 0.350 0.000 0.696 50 A CB -1.179 17.930 19.000 0.181 0.000 1.175 50 A HN -0.149 8.335 8.150 0.724 0.100 0.279 51 M N -0.514 118.965 119.600 -0.201 0.000 2.307 51 M HA 0.089 4.416 4.480 -0.255 0.000 0.279 51 M C -1.629 174.135 176.300 -0.893 0.000 1.080 51 M CA -1.240 53.779 55.300 -0.468 0.000 0.964 51 M CB 2.524 34.888 32.600 -0.392 0.000 1.825 51 M HN -0.508 7.656 8.290 -0.211 0.000 0.489 52 A N 0.490 123.009 122.820 -0.502 0.000 2.108 52 A HA -0.275 3.899 4.320 -0.242 0.000 0.270 52 A C -0.132 177.179 177.584 -0.455 0.000 1.390 52 A CA 0.155 51.933 52.037 -0.431 0.000 0.729 52 A CB -1.286 17.460 19.000 -0.424 0.000 1.185 52 A HN 0.523 8.485 8.150 -0.313 0.000 0.318 53 A N -0.001 122.733 122.820 -0.143 0.000 1.927 53 A HA -0.238 4.238 4.320 0.260 0.000 0.220 53 A C 0.107 177.854 177.584 0.272 0.000 1.185 53 A CA 2.489 54.594 52.037 0.113 0.000 0.639 53 A CB -0.066 18.994 19.000 0.101 0.000 0.820 53 A HN 0.462 8.547 8.150 -0.108 0.000 0.451 54 D N -4.000 116.489 120.400 0.149 0.000 2.408 54 D HA 0.083 4.938 4.640 0.359 0.000 0.261 54 D C -1.327 175.049 176.300 0.127 0.000 1.190 54 D CA -1.251 52.880 54.000 0.219 0.000 0.910 54 D CB 0.129 41.045 40.800 0.193 0.000 1.097 54 D HN -0.394 8.012 8.370 0.057 -0.001 0.522 55 T N 5.927 120.583 114.554 0.170 0.000 2.902 55 T HA 0.125 4.462 4.350 -0.022 0.000 0.301 55 T C -0.669 174.077 174.700 0.076 0.000 1.012 55 T CA -1.668 60.481 62.100 0.082 0.000 1.151 55 T CB -0.099 68.872 68.868 0.172 0.000 0.946 55 T HN 0.079 8.529 8.240 0.351 0.000 0.542 56 P HA 0.017 4.448 4.420 0.018 0.000 0.249 56 P C -1.562 175.749 177.300 0.018 0.000 1.229 56 P CA 0.135 63.246 63.100 0.018 0.000 0.788 56 P CB 0.493 32.195 31.700 0.003 0.000 1.072 57 L N -6.156 115.086 121.223 0.033 0.000 2.479 57 L HA 0.436 4.790 4.340 0.022 0.000 0.255 57 L C -2.635 174.272 176.870 0.061 0.000 1.026 57 L CA -4.036 50.824 54.840 0.033 0.000 0.842 57 L CB -0.588 41.483 42.059 0.019 0.000 1.444 57 L HN -0.912 7.263 8.230 0.045 0.082 0.409 58 P HA 0.032 4.706 4.420 0.095 -0.197 0.269 58 P C -0.958 176.398 177.300 0.092 0.000 1.252 58 P CA -0.156 62.989 63.100 0.074 0.000 0.780 58 P CB -0.186 31.540 31.700 0.043 0.000 0.829 59 I N 4.564 125.221 120.570 0.146 0.000 2.460 59 I HA 0.355 4.591 4.170 0.111 0.000 0.298 59 I C -1.868 174.357 176.117 0.180 0.000 0.989 59 I CA -2.213 59.184 61.300 0.162 0.000 1.173 59 I CB 3.729 41.858 38.000 0.215 0.000 1.338 59 I HN 0.520 8.838 8.210 0.180 0.000 0.456 60 T N 9.264 123.906 114.554 0.145 0.000 2.756 60 T HA 0.451 5.037 4.350 0.146 -0.148 0.290 60 T C -0.972 173.815 174.700 0.144 0.000 0.985 60 T CA -0.670 61.512 62.100 0.137 0.000 0.955 60 T CB 0.682 69.612 68.868 0.104 0.000 0.930 60 T HN 0.120 8.431 8.240 0.119 0.000 0.451 61 V N 3.959 123.968 119.914 0.158 0.000 3.164 61 V HA 0.575 4.780 4.120 0.141 0.000 0.313 61 V C -1.709 174.444 176.094 0.098 0.000 1.188 61 V CA -3.114 59.281 62.300 0.158 0.000 1.058 61 V CB 3.457 35.441 31.823 0.268 0.000 1.110 61 V HN 0.544 8.822 8.190 0.147 0.000 0.453 62 E N -1.375 118.876 120.200 0.085 0.000 2.383 62 E HA 0.054 4.673 4.350 0.048 -0.241 0.264 62 E C -0.769 175.852 176.600 0.035 0.000 1.050 62 E CA -0.966 55.467 56.400 0.054 0.000 0.896 62 E CB 0.799 30.529 29.700 0.050 0.000 0.982 62 E HN 0.037 8.459 8.360 0.104 0.000 0.424 63 A N 1.203 124.037 122.820 0.023 0.000 2.289 63 A HA 0.036 4.360 4.320 0.005 0.000 0.298 63 A C -0.531 177.063 177.584 0.016 0.000 1.208 63 A CA -0.635 51.411 52.037 0.015 0.000 0.845 63 A CB 0.673 19.683 19.000 0.017 0.000 1.125 63 A HN 0.116 8.210 8.150 0.024 0.071 0.517 64 R N 6.174 126.678 120.500 0.006 0.000 2.713 64 R HA 0.227 4.565 4.340 -0.003 0.000 0.282 64 R C -1.621 174.665 176.300 -0.023 0.000 1.472 64 R CA -0.386 55.711 56.100 -0.006 0.000 1.060 64 R CB 2.496 32.793 30.300 -0.006 0.000 1.237 64 R HN 0.294 8.563 8.270 -0.001 0.000 0.484 65 K N 4.991 125.370 120.400 -0.036 0.000 2.098 65 K HA 0.620 5.061 4.320 -0.050 -0.152 0.257 65 K C -1.441 175.078 176.600 -0.136 0.000 0.999 65 K CA -1.395 54.840 56.287 -0.087 0.000 0.924 65 K CB 1.030 33.436 32.500 -0.156 0.000 1.028 65 K HN 0.155 8.387 8.250 -0.029 0.000 0.466 66 L N 0.000 121.128 121.223 -0.158 0.000 2.949 66 L HA 0.000 4.266 4.340 -0.123 0.000 0.249 66 L CA 0.000 54.752 54.840 -0.147 0.000 0.813 66 L CB 0.000 41.998 42.059 -0.102 0.000 0.961 66 L HN 0.000 8.025 8.230 -0.154 0.112 0.502