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 1lms_1_A DATA FIRST_RESID 9 DATA SEQUENCE LFKTRCLQCH TVEKGGPHKV GPNLHGIFGR HSGQAEGYSY TDANIKKNVL DATA SEQUENCE WDENNMSEYL TNPAKYIPGT AMAFGGLKKE KDRNDLITYL KKATE 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 9 L HA 0.000 4.370 4.340 0.051 0.000 0.249 9 L C 0.000 176.905 176.870 0.059 0.000 1.165 9 L CA 0.000 54.875 54.840 0.059 0.000 0.813 9 L CB 0.000 42.112 42.059 0.088 0.000 0.961 10 F N 0.709 120.605 119.950 -0.090 0.000 2.085 10 F HA -0.467 3.998 4.527 -0.105 0.000 0.299 10 F C 1.264 177.011 175.800 -0.088 0.000 1.096 10 F CA 4.041 61.976 58.000 -0.108 0.000 1.227 10 F CB -0.472 38.440 39.000 -0.146 0.000 0.983 10 F HN 0.181 8.606 8.300 0.209 0.000 0.482 11 K N -4.004 116.322 120.400 -0.124 0.000 2.169 11 K HA -0.354 3.871 4.320 -0.158 0.000 0.213 11 K C 1.101 177.604 176.600 -0.162 0.000 1.050 11 K CA 2.803 59.004 56.287 -0.143 0.000 0.935 11 K CB -0.515 31.947 32.500 -0.063 0.000 0.722 11 K HN 0.344 8.612 8.250 0.030 0.000 0.468 12 T N -8.136 106.344 114.554 -0.123 0.000 3.010 12 T HA 0.217 4.510 4.350 -0.094 0.000 0.252 12 T C 1.283 175.946 174.700 -0.061 0.000 0.963 12 T CA 0.130 62.182 62.100 -0.081 0.000 0.952 12 T CB 1.650 70.501 68.868 -0.029 0.000 1.182 12 T HN -0.061 7.964 8.240 -0.098 0.156 0.495 13 R N 1.940 122.410 120.500 -0.050 0.000 2.132 13 R HA -0.215 4.203 4.340 0.130 0.000 0.233 13 R C 0.584 176.784 176.300 -0.167 0.000 1.125 13 R CA 2.932 59.023 56.100 -0.015 0.000 0.914 13 R CB 0.278 30.570 30.300 -0.014 0.000 0.845 13 R HN 0.253 8.390 8.270 -0.050 0.103 0.431 14 C N -3.902 115.191 119.300 -0.345 0.000 3.246 14 C HA 0.239 4.489 4.460 -0.350 0.000 0.204 14 C C -1.788 172.756 174.990 -0.743 0.000 1.879 14 C CA -0.677 58.081 59.018 -0.433 0.000 1.318 14 C CB -0.658 26.877 27.740 -0.341 0.000 2.288 14 C HN -0.163 7.732 8.230 -0.386 0.103 0.530 15 L N 0.445 121.307 121.223 -0.601 0.000 2.388 15 L HA 0.269 4.131 4.340 -0.797 0.000 0.209 15 L C 0.874 177.580 176.870 -0.272 0.000 1.061 15 L CA 1.752 56.260 54.840 -0.555 0.000 0.834 15 L CB 0.746 42.549 42.059 -0.426 0.000 1.029 15 L HN -0.252 7.734 8.230 -0.408 0.000 0.473 16 Q N -0.260 119.425 119.800 -0.192 0.000 2.062 16 Q HA -0.285 3.989 4.340 -0.110 0.000 0.209 16 Q C 1.176 177.097 176.000 -0.131 0.000 0.996 16 Q CA 2.532 58.261 55.803 -0.124 0.000 0.859 16 Q CB -0.580 28.113 28.738 -0.074 0.000 0.920 16 Q HN 0.291 8.444 8.270 -0.194 0.000 0.415 17 C N -2.521 116.679 119.300 -0.167 0.000 2.739 17 C HA 0.078 4.435 4.460 -0.171 0.000 0.285 17 C C 1.184 176.026 174.990 -0.246 0.000 1.301 17 C CA 0.438 59.318 59.018 -0.230 0.000 1.700 17 C CB -0.792 26.744 27.740 -0.340 0.000 2.147 17 C HN -0.015 8.115 8.230 -0.167 0.000 0.510 18 H N -0.833 118.188 119.070 -0.081 0.000 2.964 18 H HA -0.068 4.582 4.556 0.054 -0.062 0.368 18 H C 0.168 175.524 175.328 0.047 0.000 1.212 18 H CA 1.367 57.424 56.048 0.014 0.000 1.421 18 H CB 0.255 30.076 29.762 0.098 0.000 1.385 18 H HN 0.016 8.095 8.280 -0.334 0.000 0.614 19 T N -3.833 110.911 114.554 0.317 0.000 2.645 19 T HA 0.218 4.790 4.350 0.369 0.000 0.273 19 T C -1.388 173.547 174.700 0.391 0.000 0.960 19 T CA -2.656 59.639 62.100 0.324 0.000 1.051 19 T CB 1.759 70.729 68.868 0.169 0.000 1.366 19 T HN -0.333 8.147 8.240 0.401 0.000 0.536 20 V N -1.084 118.981 119.914 0.252 0.000 3.245 20 V HA 0.332 4.462 4.120 0.017 0.000 0.246 20 V C -1.625 174.525 176.094 0.093 0.000 1.487 20 V CA 0.103 62.454 62.300 0.085 0.000 1.154 20 V CB 2.228 34.024 31.823 -0.046 0.000 0.971 20 V HN 0.339 8.668 8.190 0.232 0.000 0.443 21 E N -0.667 119.597 120.200 0.106 0.000 2.404 21 E HA 0.231 4.633 4.350 0.086 0.000 0.264 21 E C -1.673 174.973 176.600 0.077 0.000 0.946 21 E CA -1.363 55.089 56.400 0.086 0.000 0.806 21 E CB 2.511 32.256 29.700 0.075 0.000 1.334 21 E HN -0.638 7.798 8.360 0.127 0.000 0.429 22 K N -1.520 118.914 120.400 0.056 0.000 6.595 22 K HA -0.360 3.982 4.320 0.035 0.000 0.817 22 K C 0.445 177.072 176.600 0.044 0.000 2.257 22 K CA 0.045 56.359 56.287 0.046 0.000 1.680 22 K CB -0.242 32.286 32.500 0.047 0.000 2.220 22 K HN 0.537 8.817 8.250 0.050 0.000 0.275 23 G N 3.857 112.676 108.800 0.032 0.000 4.236 23 G HA2 -0.431 3.539 3.960 0.016 0.000 0.222 23 G HA3 -0.431 3.548 3.960 0.031 0.000 0.222 23 G C 0.043 174.961 174.900 0.030 0.000 1.354 23 G CA 0.321 45.437 45.100 0.027 0.000 0.966 23 G HN 0.263 8.568 8.290 0.025 0.000 0.624 24 G N 2.057 110.886 108.800 0.048 0.000 2.441 24 G HA2 -0.254 3.748 3.960 0.069 0.000 0.298 24 G HA3 -0.254 3.742 3.960 0.060 0.000 0.298 24 G C -1.150 173.775 174.900 0.041 0.000 0.949 24 G CA -0.119 45.015 45.100 0.057 0.000 1.072 24 G HN 0.094 8.331 8.290 0.054 0.085 0.512 25 P HA -0.114 4.274 4.420 -0.053 0.000 0.217 25 P C -0.748 176.513 177.300 -0.064 0.000 1.150 25 P CA 0.922 64.003 63.100 -0.032 0.000 0.832 25 P CB 0.520 32.193 31.700 -0.044 0.000 0.787 26 H N -4.246 114.811 119.070 -0.020 0.000 2.927 26 H HA 0.154 4.685 4.556 -0.042 0.000 0.316 26 H C -0.004 175.305 175.328 -0.032 0.000 1.403 26 H CA -1.190 54.839 56.048 -0.031 0.000 1.288 26 H CB 2.212 31.958 29.762 -0.027 0.000 1.944 26 H HN -0.870 7.460 8.280 0.151 0.041 0.629 27 K N -1.275 119.256 120.400 0.219 0.000 4.389 27 K HA -0.384 3.974 4.320 0.062 0.000 0.336 27 K C -0.139 176.477 176.600 0.027 0.000 0.673 27 K CA 2.150 58.481 56.287 0.073 0.000 1.208 27 K CB -0.523 31.965 32.500 -0.020 0.000 0.819 27 K HN 0.366 8.880 8.250 0.441 0.000 0.767 28 V N -5.907 114.006 119.914 -0.002 0.000 6.828 28 V HA 0.060 4.145 4.120 -0.058 0.000 0.202 28 V C -0.010 176.019 176.094 -0.108 0.000 1.630 28 V CA -0.787 61.476 62.300 -0.061 0.000 0.797 28 V CB 1.279 33.052 31.823 -0.082 0.000 1.738 28 V HN -0.597 7.573 8.190 0.020 0.032 0.341 29 G N 0.058 108.733 108.800 -0.209 0.000 2.338 29 G HA2 0.339 4.145 3.960 -0.256 0.000 0.295 29 G HA3 0.339 3.826 3.960 -0.788 0.000 0.295 29 G C -1.743 173.095 174.900 -0.102 0.000 1.132 29 G CA -2.070 42.826 45.100 -0.339 0.000 0.922 29 G HN -0.195 7.841 8.290 -0.201 0.133 0.427 30 P HA 0.105 4.590 4.420 0.109 0.000 0.276 30 P C -1.242 176.210 177.300 0.252 0.000 1.261 30 P CA -1.296 61.881 63.100 0.129 0.000 0.800 30 P CB 1.939 33.715 31.700 0.128 0.000 1.066 31 N N -2.153 116.677 118.700 0.216 0.000 2.508 31 N HA -0.097 5.000 4.740 0.316 -0.168 0.264 31 N C 0.573 176.185 175.510 0.170 0.000 1.216 31 N CA 0.320 53.504 53.050 0.222 0.000 0.943 31 N CB 0.183 38.769 38.487 0.165 0.000 1.113 31 N HN -0.018 8.463 8.380 0.168 0.000 0.447 32 L N -0.957 120.301 121.223 0.059 0.000 2.162 32 L HA 0.020 4.334 4.340 -0.044 0.000 0.205 32 L C 1.203 178.019 176.870 -0.090 0.000 1.086 32 L CA 1.102 55.887 54.840 -0.092 0.000 0.778 32 L CB 0.351 42.227 42.059 -0.306 0.000 0.928 32 L HN -0.374 7.893 8.230 0.062 0.000 0.446 33 H N -4.118 114.875 119.070 -0.128 0.000 4.492 33 H HA -0.388 4.128 4.556 -0.066 0.000 0.142 33 H C -1.085 174.183 175.328 -0.100 0.000 0.772 33 H CA 1.440 57.437 56.048 -0.086 0.000 1.239 33 H CB -0.964 28.776 29.762 -0.036 0.000 0.868 33 H HN 0.444 8.695 8.280 -0.049 0.000 0.450 34 G N -4.667 103.774 108.800 -0.598 0.000 1.843 34 G HA2 -0.014 3.658 3.960 -0.481 0.000 0.278 34 G HA3 -0.014 3.565 3.960 -0.634 0.000 0.278 34 G C -2.318 172.108 174.900 -0.791 0.000 1.708 34 G CA -0.243 44.474 45.100 -0.639 0.000 0.918 34 G HN -0.403 7.495 8.290 -0.447 0.124 0.661 35 I N 1.666 121.304 120.570 -1.553 0.000 3.637 35 I HA 0.141 3.827 4.170 -0.807 0.000 0.342 35 I C -1.989 173.375 176.117 -1.256 0.000 1.545 35 I CA -0.463 60.040 61.300 -1.329 0.000 1.126 35 I CB 0.035 37.326 38.000 -1.182 0.000 1.375 35 I HN 0.247 6.967 8.210 -2.483 0.000 0.467 36 F N -0.929 118.960 119.950 -0.100 0.000 2.809 36 F HA 0.238 4.755 4.527 -0.016 0.000 0.369 36 F C -0.028 175.737 175.800 -0.058 0.000 1.225 36 F CA -2.444 55.522 58.000 -0.057 0.000 1.201 36 F CB -0.501 38.456 39.000 -0.072 0.000 1.527 36 F HN -0.551 7.229 8.300 -0.724 0.086 0.565 37 G N 2.457 111.261 108.800 0.007 0.000 2.203 37 G HA2 -0.412 3.494 3.960 -0.090 0.000 0.231 37 G HA3 -0.412 3.531 3.960 -0.028 0.000 0.231 37 G C -0.747 173.971 174.900 -0.305 0.000 1.058 37 G CA 0.033 45.077 45.100 -0.093 0.000 0.781 37 G HN 0.540 8.730 8.290 0.019 0.111 0.496 38 R N -0.271 120.053 120.500 -0.292 0.000 2.532 38 R HA 0.236 4.353 4.340 -0.371 0.000 0.272 38 R C -1.692 174.327 176.300 -0.469 0.000 1.032 38 R CA -2.464 53.441 56.100 -0.326 0.000 1.089 38 R CB 2.212 32.403 30.300 -0.182 0.000 1.098 38 R HN -0.306 7.871 8.270 -0.155 0.000 0.526 39 H N 3.609 122.723 119.070 0.073 0.000 2.708 39 H HA 0.357 5.064 4.556 0.023 -0.137 0.320 39 H C -0.486 174.862 175.328 0.033 0.000 0.991 39 H CA -1.235 54.834 56.048 0.035 0.000 1.243 39 H CB 0.923 30.679 29.762 -0.010 0.000 1.446 39 H HN 0.462 8.647 8.280 -0.158 0.000 0.502 40 S N 2.811 118.608 115.700 0.161 0.000 3.538 40 S HA -0.365 4.256 4.470 0.253 0.000 0.640 40 S C 0.446 175.093 174.600 0.079 0.000 2.388 40 S CA 1.151 59.432 58.200 0.136 0.000 2.560 40 S CB -0.818 62.377 63.200 -0.008 0.000 0.328 40 S HN 0.757 9.001 8.310 0.100 0.126 1.791 41 G N 0.711 109.466 108.800 -0.075 0.000 2.472 41 G HA2 -0.271 3.572 3.960 -0.195 0.000 0.291 41 G HA3 -0.271 3.483 3.960 -0.463 -0.071 0.291 41 G C -1.307 172.843 174.900 -1.250 0.000 0.898 41 G CA 0.303 45.108 45.100 -0.491 0.000 1.645 41 G HN 0.143 8.823 8.290 0.014 -0.381 0.459 42 Q N 5.381 124.835 119.800 -0.576 0.000 2.337 42 Q HA 0.234 4.176 4.340 -0.663 0.000 0.264 42 Q C -2.067 173.876 176.000 -0.096 0.000 1.007 42 Q CA -0.619 54.946 55.803 -0.397 0.000 0.727 42 Q CB 2.582 31.215 28.738 -0.176 0.000 1.256 42 Q HN -0.320 7.755 8.270 -0.288 0.023 0.467 43 A N 5.009 127.872 122.820 0.072 0.000 2.593 43 A HA 0.329 4.702 4.320 0.088 0.000 0.304 43 A C -1.350 176.349 177.584 0.192 0.000 1.233 43 A CA -0.625 51.500 52.037 0.148 0.000 0.661 43 A CB 2.165 21.276 19.000 0.184 0.000 1.338 43 A HN 0.281 8.514 8.150 0.139 0.000 0.495 44 E N -0.121 120.160 120.200 0.135 0.000 2.533 44 E HA -0.166 4.259 4.350 0.125 0.000 0.203 44 E C 0.548 177.241 176.600 0.156 0.000 1.101 44 E CA 0.013 56.487 56.400 0.123 0.000 0.894 44 E CB -0.213 29.526 29.700 0.066 0.000 0.843 44 E HN 0.414 8.830 8.360 0.092 0.000 0.552 45 G N -0.708 108.225 108.800 0.221 0.000 2.690 45 G HA2 -0.221 3.808 3.960 0.115 0.000 0.239 45 G HA3 -0.221 3.808 3.960 0.115 0.000 0.239 45 G C -1.158 173.851 174.900 0.181 0.000 1.233 45 G CA -0.155 45.042 45.100 0.162 0.000 0.847 45 G HN -0.115 8.238 8.290 0.296 0.116 0.588 46 Y N -2.376 117.871 120.300 -0.089 0.000 2.444 46 Y HA 0.011 4.586 4.550 0.040 0.000 0.249 46 Y C -0.355 175.471 175.900 -0.124 0.000 1.134 46 Y CA 0.029 58.103 58.100 -0.043 0.000 1.261 46 Y CB 0.341 38.778 38.460 -0.039 0.000 1.143 46 Y HN -0.115 8.239 8.280 0.123 0.000 0.523 47 S N 0.085 115.276 115.700 -0.848 0.000 2.492 47 S HA -0.016 3.433 4.470 -1.701 0.000 0.218 47 S C 1.267 175.395 174.600 -0.786 0.000 1.016 47 S CA 0.840 58.434 58.200 -1.011 0.000 0.916 47 S CB -0.762 62.112 63.200 -0.544 0.000 0.791 47 S HN -0.268 7.490 8.310 -0.797 0.073 0.513 48 Y N 0.297 120.478 120.300 -0.198 0.000 2.797 48 Y HA -0.144 4.370 4.550 -0.061 0.000 0.307 48 Y C 1.022 176.836 175.900 -0.143 0.000 1.168 48 Y CA -0.520 57.515 58.100 -0.109 0.000 1.388 48 Y CB -2.120 36.318 38.460 -0.038 0.000 0.985 48 Y HN 0.108 7.487 8.280 -1.502 0.000 0.545 49 T N -2.438 111.980 114.554 -0.226 0.000 3.217 49 T HA -0.312 3.956 4.350 -0.137 0.000 0.271 49 T C 0.135 174.788 174.700 -0.080 0.000 1.224 49 T CA 2.184 64.163 62.100 -0.201 0.000 1.058 49 T CB -0.640 67.995 68.868 -0.388 0.000 0.800 49 T HN -0.096 7.710 8.240 -0.482 0.145 0.627 50 D N -1.405 118.976 120.400 -0.031 0.000 4.198 50 D HA -0.009 4.630 4.640 -0.003 0.000 0.248 50 D C -1.623 174.685 176.300 0.013 0.000 1.482 50 D CA 0.646 54.642 54.000 -0.006 0.000 0.784 50 D CB 0.903 41.697 40.800 -0.009 0.000 1.375 50 D HN -0.101 8.142 8.370 -0.009 0.122 0.821 51 A N -0.821 122.016 122.820 0.029 0.000 3.218 51 A HA -0.046 4.278 4.320 0.007 0.000 0.123 51 A C -0.651 176.950 177.584 0.028 0.000 1.380 51 A CA 1.320 53.371 52.037 0.024 0.000 1.781 51 A CB 0.154 19.172 19.000 0.030 0.000 1.684 51 A HN -0.479 7.694 8.150 0.038 0.000 0.736 52 N N 1.603 120.337 118.700 0.056 0.000 2.089 52 N HA -0.368 4.365 4.740 -0.011 0.000 0.198 52 N C 1.601 177.119 175.510 0.014 0.000 1.017 52 N CA 2.880 55.956 53.050 0.044 0.000 0.880 52 N CB -0.126 38.446 38.487 0.142 0.000 1.042 52 N HN -0.031 8.400 8.380 0.084 0.000 0.446 53 I N -0.667 119.922 120.570 0.032 0.000 2.286 53 I HA -0.272 3.873 4.170 -0.041 0.000 0.248 53 I C 1.226 177.339 176.117 -0.006 0.000 1.115 53 I CA 2.658 63.956 61.300 -0.004 0.000 1.392 53 I CB 0.147 38.163 38.000 0.026 0.000 1.065 53 I HN 0.035 8.303 8.210 0.097 0.000 0.418 54 K N -1.884 118.516 120.400 -0.000 0.000 2.097 54 K HA -0.256 4.056 4.320 -0.013 0.000 0.205 54 K C 1.524 178.105 176.600 -0.031 0.000 1.050 54 K CA 2.399 58.678 56.287 -0.013 0.000 0.938 54 K CB 0.103 32.599 32.500 -0.008 0.000 0.718 54 K HN -0.213 7.915 8.250 0.013 0.130 0.442 55 K N -2.249 118.127 120.400 -0.039 0.000 2.097 55 K HA -0.201 4.080 4.320 -0.064 0.000 0.206 55 K C 0.814 177.371 176.600 -0.072 0.000 1.049 55 K CA 0.786 57.034 56.287 -0.065 0.000 0.933 55 K CB 0.428 32.877 32.500 -0.086 0.000 0.717 55 K HN -0.480 7.649 8.250 -0.028 0.104 0.442 56 N N -2.806 115.860 118.700 -0.056 0.000 2.780 56 N HA -0.414 4.318 4.740 -0.012 0.000 0.247 56 N C -1.351 174.128 175.510 -0.052 0.000 1.076 56 N CA 0.553 53.580 53.050 -0.039 0.000 0.688 56 N CB -1.511 36.941 38.487 -0.058 0.000 0.957 56 N HN 0.137 8.307 8.380 -0.043 0.184 0.551 57 V N 0.300 120.147 119.914 -0.110 0.000 2.409 57 V HA -0.165 3.824 4.120 -0.218 0.000 0.270 57 V C -0.467 175.440 176.094 -0.311 0.000 1.019 57 V CA 0.474 62.623 62.300 -0.251 0.000 1.066 57 V CB 0.441 32.045 31.823 -0.364 0.000 1.021 57 V HN -0.554 7.579 8.190 -0.096 0.000 0.476 58 L N 9.549 130.668 121.223 -0.172 0.000 2.540 58 L HA -0.008 4.582 4.340 0.179 -0.143 0.276 58 L C -0.675 176.079 176.870 -0.193 0.000 1.212 58 L CA 0.956 55.781 54.840 -0.024 0.000 0.893 58 L CB 0.037 42.144 42.059 0.080 0.000 1.138 58 L HN 0.143 8.294 8.230 -0.133 0.000 0.491 59 W N 8.611 129.873 121.300 -0.062 0.000 2.406 59 W HA 0.125 4.759 4.660 -0.044 0.000 0.308 59 W C -1.881 174.579 176.519 -0.098 0.000 0.965 59 W CA -1.051 56.237 57.345 -0.095 0.000 1.589 59 W CB 0.559 29.918 29.460 -0.168 0.000 1.417 59 W HN 0.994 9.127 8.180 0.090 0.101 0.415 60 D N 2.982 123.509 120.400 0.212 0.000 2.686 60 D HA 0.083 4.847 4.640 0.206 0.000 0.229 60 D C -1.860 174.527 176.300 0.146 0.000 1.391 60 D CA 0.862 54.962 54.000 0.167 0.000 0.948 60 D CB 0.968 41.835 40.800 0.113 0.000 1.513 60 D HN 0.168 8.660 8.370 0.203 0.000 0.522 61 E N 1.944 122.243 120.200 0.166 0.000 1.803 61 E HA 0.268 4.678 4.350 0.099 0.000 0.192 61 E C -2.359 174.318 176.600 0.129 0.000 1.647 61 E CA -1.593 54.887 56.400 0.134 0.000 1.036 61 E CB 1.568 31.345 29.700 0.129 0.000 1.736 61 E HN -0.350 8.133 8.360 0.204 0.000 0.608 62 N N -1.406 117.364 118.700 0.117 0.000 2.591 62 N HA 0.153 4.942 4.740 0.081 0.000 0.275 62 N C 1.340 176.902 175.510 0.088 0.000 0.863 62 N CA 0.959 54.060 53.050 0.085 0.000 1.019 62 N CB 2.339 40.860 38.487 0.056 0.000 1.674 62 N HN 0.082 8.531 8.380 0.114 0.000 1.001 63 N N 1.638 120.394 118.700 0.095 0.000 2.094 63 N HA -0.314 4.435 4.740 0.015 0.000 0.191 63 N C 1.736 177.393 175.510 0.246 0.000 1.023 63 N CA 3.812 56.933 53.050 0.118 0.000 0.857 63 N CB 0.422 39.011 38.487 0.170 0.000 1.013 63 N HN 0.483 9.369 8.380 0.085 -0.455 0.426 64 M N -1.897 117.891 119.600 0.314 0.000 2.149 64 M HA -0.315 4.563 4.480 0.663 0.000 0.261 64 M C 1.920 178.417 176.300 0.329 0.000 1.064 64 M CA 3.925 59.514 55.300 0.482 0.000 1.102 64 M CB -0.779 32.180 32.600 0.597 0.000 1.369 64 M HN -0.102 8.334 8.290 0.243 0.000 0.408 65 S N 1.562 117.383 115.700 0.202 0.000 2.353 65 S HA -0.423 4.134 4.470 0.145 0.000 0.222 65 S C 2.315 176.975 174.600 0.099 0.000 1.035 65 S CA 3.749 62.029 58.200 0.133 0.000 1.025 65 S CB -0.250 63.005 63.200 0.091 0.000 0.902 65 S HN -0.127 8.114 8.310 0.179 0.176 0.440 66 E N 1.987 122.209 120.200 0.037 0.000 2.038 66 E HA -0.376 3.962 4.350 -0.019 0.000 0.195 66 E C 2.486 179.084 176.600 -0.002 0.000 1.000 66 E CA 3.473 59.842 56.400 -0.051 0.000 0.803 66 E CB -0.008 29.578 29.700 -0.191 0.000 0.750 66 E HN -0.724 7.653 8.360 0.027 0.000 0.448 67 Y N -1.747 118.646 120.300 0.154 0.000 2.181 67 Y HA -0.385 4.264 4.550 0.165 0.000 0.288 67 Y C 2.462 178.487 175.900 0.208 0.000 1.146 67 Y CA 3.992 62.209 58.100 0.196 0.000 1.164 67 Y CB -0.134 38.473 38.460 0.244 0.000 0.982 67 Y HN 0.375 8.586 8.280 0.065 0.108 0.515 68 L N -3.189 118.246 121.223 0.354 0.000 2.131 68 L HA -0.197 4.270 4.340 0.211 0.000 0.206 68 L C 1.754 178.718 176.870 0.157 0.000 1.087 68 L CA 2.130 57.097 54.840 0.213 0.000 0.767 68 L CB -0.153 41.983 42.059 0.129 0.000 0.917 68 L HN 0.239 8.570 8.230 0.367 0.119 0.441 69 T N -1.398 113.237 114.554 0.135 0.000 2.665 69 T HA -0.290 4.116 4.350 0.093 0.000 0.268 69 T C 0.817 175.586 174.700 0.115 0.000 1.035 69 T CA 3.731 65.892 62.100 0.101 0.000 1.151 69 T CB 0.188 69.098 68.868 0.069 0.000 0.862 69 T HN -0.131 8.019 8.240 0.142 0.175 0.438 70 N N 0.956 119.732 118.700 0.127 0.000 2.503 70 N HA 0.095 4.905 4.740 0.116 0.000 0.267 70 N C -1.441 174.198 175.510 0.215 0.000 1.214 70 N CA -1.257 51.878 53.050 0.142 0.000 0.959 70 N CB -0.131 38.428 38.487 0.119 0.000 1.142 70 N HN -0.340 8.115 8.380 0.124 0.000 0.455 71 P HA -0.032 4.778 4.420 0.651 0.000 0.244 71 P C -2.306 175.182 177.300 0.312 0.000 1.723 71 P CA 0.626 63.951 63.100 0.375 0.000 1.110 71 P CB -1.751 30.001 31.700 0.088 0.000 1.972 72 A N 0.401 123.415 122.820 0.325 0.000 1.757 72 A HA 0.124 4.566 4.320 0.203 0.000 0.205 72 A C -1.585 176.126 177.584 0.212 0.000 1.791 72 A CA 0.168 52.364 52.037 0.264 0.000 1.282 72 A CB 1.674 20.869 19.000 0.326 0.000 1.297 72 A HN 0.182 8.469 8.150 0.326 0.059 0.422 73 K N -2.728 117.829 120.400 0.262 0.000 4.007 73 K HA -0.363 4.140 4.320 0.305 0.000 0.279 73 K C -1.810 174.985 176.600 0.324 0.000 0.919 73 K CA 1.251 57.673 56.287 0.224 0.000 0.800 73 K CB -2.785 29.749 32.500 0.056 0.000 1.572 73 K HN -0.256 8.178 8.250 0.307 0.000 0.443 74 Y N -0.834 119.619 120.300 0.256 0.000 2.299 74 Y HA -0.003 4.664 4.550 0.194 0.000 0.327 74 Y C -0.380 175.164 175.900 -0.594 0.000 1.187 74 Y CA -3.329 54.754 58.100 -0.028 0.000 1.378 74 Y CB 0.435 38.813 38.460 -0.136 0.000 1.205 74 Y HN -0.459 8.127 8.280 0.511 0.000 0.441 75 I N 2.949 123.255 120.570 -0.441 0.000 2.229 75 I HA -0.268 3.679 4.170 -0.372 0.000 0.250 75 I C -1.010 174.712 176.117 -0.658 0.000 1.096 75 I CA 3.110 63.973 61.300 -0.729 0.000 1.358 75 I CB -1.353 35.807 38.000 -1.401 0.000 1.047 75 I HN 0.231 8.191 8.210 -0.415 0.000 0.422 76 P HA 0.007 4.195 4.420 -0.387 0.000 0.255 76 P C -0.505 176.539 177.300 -0.427 0.000 1.301 76 P CA -0.157 62.646 63.100 -0.495 0.000 0.817 76 P CB -0.147 31.253 31.700 -0.499 0.000 1.259 77 G N -0.599 107.900 108.800 -0.502 0.000 2.425 77 G HA2 -0.150 3.783 3.960 -0.044 0.000 0.177 77 G HA3 -0.150 3.730 3.960 -0.133 0.000 0.177 77 G C -1.061 173.812 174.900 -0.046 0.000 0.999 77 G CA 0.003 44.983 45.100 -0.201 0.000 0.723 77 G HN -0.260 7.445 8.290 -0.862 0.068 0.491 78 T N 0.997 115.502 114.554 -0.081 0.000 2.923 78 T HA 0.156 4.584 4.350 0.129 0.000 0.311 78 T C -0.982 173.876 174.700 0.263 0.000 1.183 78 T CA -0.386 61.786 62.100 0.120 0.000 1.020 78 T CB 1.956 70.862 68.868 0.064 0.000 1.165 78 T HN -0.658 7.407 8.240 -0.292 0.000 0.482 79 A N 5.916 128.865 122.820 0.214 0.000 6.225 79 A HA -0.215 4.186 4.320 0.134 0.000 0.246 79 A C -1.738 175.941 177.584 0.159 0.000 2.218 79 A CA 1.275 53.418 52.037 0.176 0.000 0.703 79 A CB -0.422 18.687 19.000 0.181 0.000 0.991 79 A HN 0.350 8.605 8.150 0.174 0.000 0.360 80 M N -2.151 117.506 119.600 0.095 0.000 1.452 80 M HA 0.034 4.570 4.480 0.093 0.000 0.169 80 M C -0.244 176.064 176.300 0.014 0.000 1.090 80 M CA 0.708 56.048 55.300 0.067 0.000 0.692 80 M CB 0.862 33.494 32.600 0.054 0.000 1.646 80 M HN -0.065 8.266 8.290 0.067 0.000 0.630 81 A N 0.475 123.294 122.820 -0.001 0.000 2.223 81 A HA -0.036 4.231 4.320 -0.087 0.000 0.222 81 A C 0.927 178.478 177.584 -0.056 0.000 1.317 81 A CA 0.587 52.597 52.037 -0.046 0.000 0.985 81 A CB -2.094 16.890 19.000 -0.026 0.000 0.858 81 A HN 0.321 8.481 8.150 0.017 0.000 0.496 82 F N 2.337 122.273 119.950 -0.024 0.000 2.250 82 F HA -0.282 4.230 4.527 -0.026 0.000 0.301 82 F C 0.800 176.595 175.800 -0.007 0.000 1.077 82 F CA 0.093 58.082 58.000 -0.019 0.000 1.348 82 F CB 0.667 39.657 39.000 -0.017 0.000 1.040 82 F HN -0.260 7.945 8.300 0.040 0.119 0.509 83 G N -2.779 105.593 108.800 -0.713 0.000 2.186 83 G HA2 -0.225 3.599 3.960 -0.226 0.000 0.130 83 G HA3 -0.225 3.618 3.960 -0.293 -0.059 0.130 83 G C -0.469 174.247 174.900 -0.307 0.000 1.031 83 G CA -0.199 44.680 45.100 -0.368 0.000 0.697 83 G HN -0.479 7.531 8.290 -0.470 -0.001 0.494 84 G N -2.617 105.995 108.800 -0.313 0.000 2.151 84 G HA2 -0.375 3.504 3.960 -0.135 0.000 0.156 84 G HA3 -0.375 3.503 3.960 -0.136 0.000 0.156 84 G C -0.814 173.986 174.900 -0.167 0.000 1.017 84 G CA -0.169 44.823 45.100 -0.180 0.000 0.686 84 G HN -0.124 7.913 8.290 -0.423 0.000 0.503 85 L N -2.342 118.738 121.223 -0.239 0.000 2.444 85 L HA -0.105 4.206 4.340 -0.050 0.000 0.251 85 L C -0.932 175.895 176.870 -0.071 0.000 1.247 85 L CA 0.346 55.120 54.840 -0.110 0.000 0.825 85 L CB 0.341 42.373 42.059 -0.045 0.000 1.129 85 L HN -0.336 7.632 8.230 -0.437 0.000 0.527 86 K N -0.976 119.424 120.400 -0.000 0.000 2.948 86 K HA 0.117 4.435 4.320 -0.003 0.000 0.182 86 K C -1.014 175.606 176.600 0.033 0.000 1.750 86 K CA 0.270 56.562 56.287 0.008 0.000 1.390 86 K CB 1.484 33.986 32.500 0.003 0.000 1.986 86 K HN 0.308 8.572 8.250 0.023 0.000 0.628 87 K N -0.708 119.722 120.400 0.050 0.000 2.350 87 K HA 0.193 4.533 4.320 0.032 0.000 0.241 87 K C 0.294 176.923 176.600 0.049 0.000 0.994 87 K CA -1.645 54.667 56.287 0.042 0.000 0.839 87 K CB 1.443 33.966 32.500 0.038 0.000 1.244 87 K HN -0.152 8.135 8.250 0.063 0.000 0.443 88 E N -0.616 119.607 120.200 0.038 0.000 3.521 88 E HA -0.353 4.016 4.350 0.031 0.000 0.476 88 E C -0.156 176.471 176.600 0.045 0.000 1.646 88 E CA 2.360 58.783 56.400 0.038 0.000 1.182 88 E CB -0.032 29.689 29.700 0.036 0.000 1.215 88 E HN 0.229 8.608 8.360 0.031 0.000 0.404 89 K N -1.363 119.068 120.400 0.053 0.000 3.361 89 K HA 0.111 4.462 4.320 0.053 0.000 0.150 89 K C -0.914 175.722 176.600 0.060 0.000 0.968 89 K CA -0.008 56.310 56.287 0.052 0.000 0.987 89 K CB 0.202 32.726 32.500 0.040 0.000 0.646 89 K HN -0.248 8.035 8.250 0.054 0.000 0.392 90 D N 0.716 121.160 120.400 0.072 0.000 2.120 90 D HA -0.173 4.511 4.640 0.074 0.000 0.202 90 D C 1.441 177.788 176.300 0.079 0.000 0.972 90 D CA 2.649 56.697 54.000 0.079 0.000 0.837 90 D CB -0.381 40.474 40.800 0.091 0.000 0.989 90 D HN 0.111 8.528 8.370 0.079 0.000 0.469 91 R N 0.166 120.712 120.500 0.076 0.000 2.119 91 R HA -0.465 3.908 4.340 0.055 0.000 0.246 91 R C 1.431 177.767 176.300 0.060 0.000 1.146 91 R CA 3.040 59.178 56.100 0.064 0.000 0.962 91 R CB -0.804 29.538 30.300 0.071 0.000 0.863 91 R HN 0.306 8.627 8.270 0.085 0.000 0.442 92 N N -1.975 116.760 118.700 0.059 0.000 2.018 92 N HA -0.317 4.450 4.740 0.045 0.000 0.196 92 N C 1.875 177.415 175.510 0.049 0.000 1.043 92 N CA 3.533 56.611 53.050 0.048 0.000 0.856 92 N CB -0.535 37.975 38.487 0.040 0.000 1.042 92 N HN 0.234 8.635 8.380 0.060 0.015 0.423 93 D N 0.242 120.681 120.400 0.066 0.000 2.104 93 D HA -0.328 4.357 4.640 0.076 0.000 0.194 93 D C 2.373 178.756 176.300 0.139 0.000 0.994 93 D CA 3.638 57.697 54.000 0.098 0.000 0.830 93 D CB -0.233 40.634 40.800 0.113 0.000 0.959 93 D HN -0.560 7.848 8.370 0.064 0.000 0.452 94 L N 0.219 121.506 121.223 0.107 0.000 1.971 94 L HA -0.332 4.051 4.340 0.071 0.000 0.215 94 L C 1.559 178.453 176.870 0.040 0.000 1.072 94 L CA 3.316 58.192 54.840 0.061 0.000 0.758 94 L CB -0.428 41.655 42.059 0.039 0.000 0.889 94 L HN -0.333 7.952 8.230 0.092 0.000 0.433 95 I N -1.657 118.942 120.570 0.049 0.000 2.264 95 I HA -0.563 3.709 4.170 0.171 0.000 0.248 95 I C 1.989 178.136 176.117 0.050 0.000 1.111 95 I CA 3.369 64.735 61.300 0.109 0.000 1.382 95 I CB -0.938 37.144 38.000 0.136 0.000 1.060 95 I HN 0.587 8.717 8.210 0.048 0.108 0.418 96 T N 2.872 117.432 114.554 0.010 0.000 2.635 96 T HA -0.529 3.751 4.350 -0.115 0.000 0.267 96 T C 1.805 176.465 174.700 -0.067 0.000 1.040 96 T CA 5.697 67.764 62.100 -0.055 0.000 1.156 96 T CB -0.111 68.731 68.868 -0.043 0.000 0.863 96 T HN 0.070 8.267 8.240 0.034 0.064 0.430 97 Y N 1.351 121.611 120.300 -0.066 0.000 2.128 97 Y HA -0.410 4.104 4.550 -0.060 0.000 0.284 97 Y C 2.168 178.018 175.900 -0.084 0.000 1.154 97 Y CA 4.360 62.416 58.100 -0.073 0.000 1.149 97 Y CB -0.089 38.324 38.460 -0.079 0.000 0.976 97 Y HN 0.183 8.397 8.280 0.182 0.176 0.505 98 L N -1.658 119.625 121.223 0.100 0.000 2.042 98 L HA -0.541 3.820 4.340 0.035 0.000 0.210 98 L C 2.339 179.266 176.870 0.094 0.000 1.076 98 L CA 3.438 58.338 54.840 0.099 0.000 0.749 98 L CB -0.616 41.538 42.059 0.158 0.000 0.893 98 L HN 0.663 8.950 8.230 0.096 0.000 0.432 99 K N -0.472 119.861 120.400 -0.112 0.000 2.001 99 K HA -0.400 3.599 4.320 -0.536 0.000 0.214 99 K C 2.473 178.962 176.600 -0.184 0.000 1.050 99 K CA 3.056 59.130 56.287 -0.355 0.000 0.934 99 K CB -0.697 31.540 32.500 -0.438 0.000 0.718 99 K HN 0.305 8.327 8.250 -0.080 0.180 0.443 100 K N -1.811 118.496 120.400 -0.155 0.000 2.103 100 K HA -0.306 3.937 4.320 -0.129 0.000 0.207 100 K C 2.356 178.917 176.600 -0.064 0.000 1.048 100 K CA 2.859 59.065 56.287 -0.134 0.000 0.930 100 K CB -0.176 32.196 32.500 -0.214 0.000 0.716 100 K HN -0.181 7.967 8.250 -0.169 0.000 0.444 101 A N -2.168 120.644 122.820 -0.015 0.000 1.897 101 A HA -0.093 4.249 4.320 0.037 0.000 0.215 101 A C 1.738 179.337 177.584 0.026 0.000 1.181 101 A CA 2.455 54.510 52.037 0.030 0.000 0.620 101 A CB 0.221 19.258 19.000 0.061 0.000 0.821 101 A HN 0.224 8.187 8.150 -0.008 0.183 0.443 102 T N -1.539 113.018 114.554 0.005 0.000 2.837 102 T HA -0.109 4.236 4.350 -0.009 0.000 0.248 102 T C 1.000 175.705 174.700 0.009 0.000 1.033 102 T CA 1.743 63.840 62.100 -0.005 0.000 1.150 102 T CB 0.853 69.740 68.868 0.032 0.000 0.865 102 T HN 0.190 8.326 8.240 0.008 0.109 0.425 103 E N 0.000 120.178 120.200 -0.037 0.000 2.725 103 E HA 0.000 4.334 4.350 -0.026 0.000 0.291 103 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 103 E CB 0.000 29.605 29.700 -0.158 0.000 0.812 103 E HN 0.000 8.207 8.360 -0.073 0.109 0.440