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 2kcc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENDPTVLRS PSAGKLTQYT VEDGGHVEAG SSYAEMEVMK MIMTLNVQER DATA SEQUENCE GRVKYIKRPG AVLEAGCVVA RLELDDLEHH HHHH 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 4.479 4.480 -0.002 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 E N 2.591 122.789 120.200 -0.004 0.000 2.122 2 E HA 0.047 4.394 4.350 -0.005 0.000 0.288 2 E C -1.491 175.105 176.600 -0.007 0.000 1.260 2 E CA -0.515 55.882 56.400 -0.005 0.000 1.344 2 E CB -1.389 28.307 29.700 -0.006 0.000 1.337 2 E HN 0.350 8.708 8.360 -0.004 0.000 0.484 3 N N 2.468 121.165 118.700 -0.006 0.000 2.739 3 N HA -0.048 4.687 4.740 -0.009 0.000 0.266 3 N C -0.802 174.704 175.510 -0.008 0.000 1.168 3 N CA 0.463 53.509 53.050 -0.007 0.000 1.055 3 N CB 0.406 38.890 38.487 -0.004 0.000 1.393 3 N HN -0.236 8.091 8.380 -0.004 0.051 0.514 4 D N 3.147 123.540 120.400 -0.011 0.000 2.313 4 D HA 0.200 4.835 4.640 -0.009 0.000 0.247 4 D C -0.224 176.067 176.300 -0.014 0.000 1.094 4 D CA -1.891 52.102 54.000 -0.011 0.000 0.925 4 D CB 1.133 41.926 40.800 -0.013 0.000 1.188 4 D HN -0.492 7.845 8.370 -0.012 0.026 0.430 5 P HA -0.075 4.337 4.420 -0.013 0.000 0.223 5 P C -0.668 176.619 177.300 -0.022 0.000 1.151 5 P CA 1.000 64.092 63.100 -0.014 0.000 0.787 5 P CB 0.366 32.061 31.700 -0.008 0.000 0.788 6 T N -5.165 109.375 114.554 -0.022 0.000 3.332 6 T HA 0.030 4.397 4.350 -0.031 -0.035 0.246 6 T C -1.118 173.558 174.700 -0.040 0.000 0.943 6 T CA -1.241 60.841 62.100 -0.029 0.000 0.922 6 T CB -0.589 68.267 68.868 -0.020 0.000 1.086 6 T HN -0.115 8.076 8.240 -0.018 0.038 0.590 7 V N -0.919 118.965 119.914 -0.050 0.000 3.181 7 V HA 0.185 4.313 4.120 -0.070 -0.050 0.307 7 V C -2.445 173.597 176.094 -0.086 0.000 1.310 7 V CA -1.586 60.677 62.300 -0.062 0.000 1.067 7 V CB 3.431 35.229 31.823 -0.041 0.000 1.081 7 V HN -0.937 7.120 8.190 -0.045 0.105 0.453 8 L N -0.041 121.125 121.223 -0.095 0.000 2.472 8 L HA 0.356 4.653 4.340 -0.071 0.000 0.260 8 L C -2.154 174.691 176.870 -0.042 0.000 0.963 8 L CA -0.929 53.851 54.840 -0.101 0.000 0.829 8 L CB 3.672 45.576 42.059 -0.258 0.000 1.348 8 L HN -0.148 8.032 8.230 -0.082 0.000 0.408 9 R N 1.251 121.753 120.500 0.003 0.000 2.668 9 R HA 0.433 4.960 4.340 0.007 -0.183 0.272 9 R C -1.662 174.661 176.300 0.038 0.000 1.019 9 R CA -1.352 54.756 56.100 0.014 0.000 0.894 9 R CB 3.790 34.091 30.300 0.002 0.000 1.228 9 R HN 0.194 8.474 8.270 0.018 0.000 0.460 10 S N 1.934 117.651 115.700 0.029 0.000 2.562 10 S HA 0.216 4.708 4.470 0.037 0.000 0.281 10 S C -0.052 174.557 174.600 0.016 0.000 1.333 10 S CA -0.910 57.304 58.200 0.024 0.000 1.052 10 S CB 0.633 63.838 63.200 0.008 0.000 0.884 10 S HN -0.237 8.084 8.310 0.018 0.000 0.506 11 P HA 0.016 4.443 4.420 0.011 0.000 0.222 11 P C -0.808 176.495 177.300 0.004 0.000 1.153 11 P CA 0.718 63.823 63.100 0.009 0.000 0.798 11 P CB 0.433 32.138 31.700 0.008 0.000 0.796 12 S N -3.070 112.631 115.700 0.001 0.000 2.656 12 S HA 0.087 4.558 4.470 0.000 0.000 0.273 12 S C -2.282 172.317 174.600 -0.002 0.000 1.168 12 S CA -1.355 56.845 58.200 -0.001 0.000 0.817 12 S CB 2.912 66.111 63.200 -0.002 0.000 1.146 12 S HN -0.714 7.565 8.310 0.001 0.032 0.475 13 A N 0.610 123.428 122.820 -0.002 0.000 2.404 13 A HA 0.032 4.420 4.320 -0.002 -0.069 0.273 13 A C -0.661 176.921 177.584 -0.004 0.000 1.144 13 A CA 0.030 52.066 52.037 -0.003 0.000 0.806 13 A CB 0.034 19.034 19.000 -0.002 0.000 1.080 13 A HN 0.136 8.285 8.150 -0.002 0.000 0.509 14 G N 2.182 110.979 108.800 -0.005 0.000 3.198 14 G HA2 0.281 4.237 3.960 -0.006 0.000 0.166 14 G HA3 0.281 4.235 3.960 -0.010 0.000 0.166 14 G C -2.571 172.327 174.900 -0.004 0.000 1.134 14 G CA 0.438 45.534 45.100 -0.006 0.000 0.941 14 G HN 0.302 8.440 8.290 -0.004 0.149 0.639 15 K N -0.554 119.843 120.400 -0.005 0.000 2.572 15 K HA 0.069 4.460 4.320 0.003 -0.068 0.263 15 K C -2.265 174.336 176.600 0.002 0.000 0.932 15 K CA -0.664 55.623 56.287 0.001 0.000 0.838 15 K CB 3.579 36.081 32.500 0.003 0.000 1.366 15 K HN -0.287 7.957 8.250 -0.010 0.000 0.425 16 L N 6.072 127.303 121.223 0.014 0.000 2.600 16 L HA 0.130 4.614 4.340 0.012 -0.137 0.278 16 L C -0.335 176.557 176.870 0.037 0.000 1.139 16 L CA -0.025 54.832 54.840 0.029 0.000 0.933 16 L CB -0.679 41.416 42.059 0.059 0.000 1.266 16 L HN 0.314 8.555 8.230 0.017 0.000 0.471 17 T N 7.486 122.050 114.554 0.015 0.000 2.851 17 T HA -0.089 4.264 4.350 0.005 0.000 0.262 17 T C 0.261 174.963 174.700 0.003 0.000 1.043 17 T CA 2.159 64.261 62.100 0.002 0.000 1.140 17 T CB 0.287 69.143 68.868 -0.020 0.000 0.872 17 T HN 0.358 8.598 8.240 0.001 0.000 0.446 18 Q N -4.664 115.145 119.800 0.015 0.000 2.765 18 Q HA 0.076 4.420 4.340 0.005 0.000 0.343 18 Q C -2.758 173.309 176.000 0.111 0.000 0.744 18 Q CA -0.395 55.390 55.803 -0.029 0.000 0.882 18 Q CB 2.264 30.897 28.738 -0.175 0.000 1.276 18 Q HN -0.792 7.492 8.270 0.023 0.000 0.508 19 Y N -5.650 114.696 120.300 0.076 0.000 2.479 19 Y HA 0.648 5.304 4.550 0.177 0.000 0.338 19 Y C -1.262 174.668 175.900 0.050 0.000 1.055 19 Y CA -1.430 56.751 58.100 0.135 0.000 1.023 19 Y CB 2.262 40.828 38.460 0.176 0.000 1.287 19 Y HN 0.018 7.934 8.280 -0.607 0.000 0.447 20 T N -0.873 113.805 114.554 0.206 0.000 3.044 20 T HA 0.039 4.406 4.350 0.028 0.000 0.250 20 T C -0.217 174.567 174.700 0.141 0.000 1.081 20 T CA 0.170 62.331 62.100 0.103 0.000 1.040 20 T CB 0.919 69.817 68.868 0.050 0.000 0.962 20 T HN 0.605 9.000 8.240 0.259 0.000 0.506 21 V N -2.639 117.398 119.914 0.204 0.000 2.932 21 V HA 0.429 4.579 4.120 0.051 0.000 0.307 21 V C -1.658 174.370 176.094 -0.109 0.000 1.147 21 V CA -2.070 60.274 62.300 0.073 0.000 0.951 21 V CB 3.039 34.895 31.823 0.055 0.000 1.031 21 V HN -0.896 7.435 8.190 0.305 0.042 0.426 22 E N 2.665 122.764 120.200 -0.169 0.000 2.585 22 E HA -0.102 3.887 4.350 -0.602 0.000 0.256 22 E C -0.713 175.667 176.600 -0.367 0.000 1.383 22 E CA -0.962 55.224 56.400 -0.356 0.000 1.029 22 E CB 0.416 29.994 29.700 -0.203 0.000 1.044 22 E HN 0.272 8.582 8.360 -0.082 0.000 0.595 23 D N -1.880 118.310 120.400 -0.349 0.000 2.472 23 D HA -0.356 4.174 4.640 -0.183 0.000 0.248 23 D C 0.293 176.551 176.300 -0.070 0.000 1.174 23 D CA 0.868 54.755 54.000 -0.189 0.000 0.883 23 D CB -0.918 39.804 40.800 -0.129 0.000 1.149 23 D HN 0.092 8.247 8.370 -0.358 0.000 0.488 24 G N 1.964 110.761 108.800 -0.005 0.000 2.160 24 G HA2 -0.398 3.589 3.960 0.034 0.000 0.244 24 G HA3 -0.398 3.573 3.960 0.018 0.000 0.244 24 G C -0.191 174.728 174.900 0.032 0.000 1.022 24 G CA 0.137 45.249 45.100 0.021 0.000 0.741 24 G HN 0.320 8.631 8.290 0.035 0.000 0.508 25 G N 0.187 108.991 108.800 0.007 0.000 2.346 25 G HA2 -0.116 3.815 3.960 -0.049 0.000 0.275 25 G HA3 -0.116 3.811 3.960 -0.055 0.000 0.275 25 G C -0.727 174.151 174.900 -0.036 0.000 1.190 25 G CA -0.565 44.512 45.100 -0.040 0.000 1.015 25 G HN -0.573 7.694 8.290 0.004 0.026 0.441 26 H N 5.809 124.898 119.070 0.032 0.000 3.046 26 H HA -0.178 4.393 4.556 0.025 0.000 0.303 26 H C -0.550 174.805 175.328 0.044 0.000 1.002 26 H CA -0.931 55.135 56.048 0.030 0.000 1.460 26 H CB -0.558 29.216 29.762 0.021 0.000 1.493 26 H HN 0.017 8.321 8.280 0.041 0.000 0.559 27 V N 0.736 120.695 119.914 0.075 0.000 2.851 27 V HA 0.417 4.568 4.120 0.052 0.000 0.307 27 V C -1.476 174.664 176.094 0.076 0.000 1.129 27 V CA -2.397 59.939 62.300 0.059 0.000 0.932 27 V CB 3.211 35.071 31.823 0.061 0.000 1.024 27 V HN 0.058 8.305 8.190 0.095 0.000 0.426 28 E N 6.237 126.483 120.200 0.076 0.000 2.345 28 E HA -0.014 4.371 4.350 0.057 0.000 0.259 28 E C -1.045 175.588 176.600 0.055 0.000 1.117 28 E CA -1.345 55.091 56.400 0.061 0.000 0.913 28 E CB 0.900 30.634 29.700 0.057 0.000 1.057 28 E HN 0.228 8.634 8.360 0.078 0.000 0.432 29 A N 0.448 123.295 122.820 0.044 0.000 2.580 29 A HA -0.499 3.975 4.320 0.045 -0.127 0.244 29 A C 0.719 178.331 177.584 0.046 0.000 1.045 29 A CA 1.868 53.931 52.037 0.042 0.000 0.761 29 A CB -1.095 17.924 19.000 0.031 0.000 0.962 29 A HN 0.401 8.575 8.150 0.039 0.000 0.512 30 G N 3.510 112.343 108.800 0.056 0.000 2.258 30 G HA2 -0.434 3.556 3.960 0.051 0.000 0.233 30 G HA3 -0.434 3.550 3.960 0.041 0.000 0.233 30 G C -0.179 174.756 174.900 0.059 0.000 1.006 30 G CA -0.277 44.854 45.100 0.051 0.000 0.620 30 G HN 0.677 9.005 8.290 0.064 0.000 0.511 31 S N 2.890 118.632 115.700 0.069 0.000 2.510 31 S HA -0.019 4.482 4.470 0.052 0.000 0.279 31 S C 0.033 174.697 174.600 0.107 0.000 1.284 31 S CA -0.392 57.851 58.200 0.072 0.000 1.059 31 S CB 0.635 63.875 63.200 0.067 0.000 0.901 31 S HN -0.102 8.046 8.310 0.068 0.203 0.491 32 S N 8.015 123.756 115.700 0.069 0.000 2.549 32 S HA 0.037 4.688 4.470 0.040 -0.157 0.283 32 S C 0.439 175.103 174.600 0.105 0.000 1.320 32 S CA 0.665 58.890 58.200 0.042 0.000 1.058 32 S CB 0.356 63.543 63.200 -0.022 0.000 0.882 32 S HN 0.289 8.625 8.310 0.044 0.000 0.498 33 Y N -1.847 118.493 120.300 0.066 0.000 2.426 33 Y HA 0.535 5.150 4.550 0.109 0.000 0.249 33 Y C -2.500 173.528 175.900 0.212 0.000 1.103 33 Y CA -1.258 56.917 58.100 0.124 0.000 1.256 33 Y CB 1.858 40.391 38.460 0.122 0.000 1.208 33 Y HN 0.972 9.006 8.280 -0.204 0.123 0.519 34 A N -3.656 118.916 122.820 -0.412 0.000 2.457 34 A HA 0.312 4.761 4.320 0.071 -0.086 0.305 34 A C -2.720 174.704 177.584 -0.267 0.000 1.110 34 A CA -0.019 51.897 52.037 -0.202 0.000 0.616 34 A CB 2.033 20.934 19.000 -0.164 0.000 1.371 34 A HN -0.511 7.267 8.150 -0.620 0.000 0.525 35 E N -3.123 116.989 120.200 -0.146 0.000 2.433 35 E HA 0.487 4.817 4.350 -0.160 -0.076 0.278 35 E C -1.528 175.022 176.600 -0.083 0.000 0.976 35 E CA -0.984 55.343 56.400 -0.121 0.000 0.793 35 E CB 5.438 35.090 29.700 -0.079 0.000 1.311 35 E HN -0.222 8.101 8.360 -0.061 0.000 0.460 36 M N -1.989 117.570 119.600 -0.068 0.000 2.234 36 M HA 0.573 5.286 4.480 -0.030 -0.251 0.267 36 M C -2.039 174.241 176.300 -0.032 0.000 1.022 36 M CA -0.266 55.008 55.300 -0.043 0.000 0.993 36 M CB 3.857 36.430 32.600 -0.045 0.000 1.836 36 M HN 0.364 8.611 8.290 -0.072 0.000 0.479 37 E N 5.626 125.813 120.200 -0.022 0.000 1.996 37 E HA 0.051 4.388 4.350 -0.022 0.000 0.280 37 E C -1.163 175.429 176.600 -0.014 0.000 1.092 37 E CA -0.353 56.035 56.400 -0.019 0.000 0.862 37 E CB 0.677 30.368 29.700 -0.016 0.000 1.066 37 E HN -0.056 8.294 8.360 -0.018 0.000 0.396 38 V N 5.825 125.731 119.914 -0.014 0.000 3.134 38 V HA 0.082 4.197 4.120 -0.009 0.000 0.313 38 V C -0.052 176.036 176.094 -0.009 0.000 1.069 38 V CA -2.190 60.103 62.300 -0.010 0.000 1.048 38 V CB 1.969 33.785 31.823 -0.011 0.000 1.119 38 V HN -0.365 7.815 8.190 -0.017 0.000 0.461 39 M N 1.687 121.283 119.600 -0.007 0.000 2.346 39 M HA -0.340 4.137 4.480 -0.005 0.000 0.263 39 M C 1.372 177.668 176.300 -0.006 0.000 1.064 39 M CA 3.022 58.319 55.300 -0.006 0.000 1.083 39 M CB -0.431 32.166 32.600 -0.004 0.000 1.399 39 M HN 0.461 8.747 8.290 -0.006 0.000 0.435 40 K N -2.405 117.991 120.400 -0.007 0.000 1.997 40 K HA -0.158 4.158 4.320 -0.006 0.000 0.212 40 K C -0.667 175.928 176.600 -0.009 0.000 1.033 40 K CA 1.279 57.562 56.287 -0.007 0.000 0.950 40 K CB 0.509 33.005 32.500 -0.007 0.000 0.751 40 K HN -0.153 8.050 8.250 -0.007 0.042 0.444 41 M N -4.708 114.886 119.600 -0.011 0.000 2.924 41 M HA 0.071 4.543 4.480 -0.012 0.000 0.271 41 M C -1.564 174.726 176.300 -0.016 0.000 1.280 41 M CA -0.914 54.379 55.300 -0.012 0.000 0.813 41 M CB 3.529 36.122 32.600 -0.012 0.000 1.658 41 M HN -0.549 7.735 8.290 -0.011 0.000 0.467 42 I N 0.806 121.365 120.570 -0.019 0.000 2.581 42 I HA -0.088 4.067 4.170 -0.025 0.000 0.288 42 I C -0.849 175.252 176.117 -0.028 0.000 1.047 42 I CA -0.183 61.103 61.300 -0.024 0.000 1.374 42 I CB 0.660 38.645 38.000 -0.026 0.000 1.423 42 I HN 0.097 8.297 8.210 -0.017 0.000 0.549 43 M N 6.594 126.172 119.600 -0.036 0.000 2.683 43 M HA 0.328 4.787 4.480 -0.036 0.000 0.274 43 M C -1.817 174.445 176.300 -0.063 0.000 1.272 43 M CA -1.257 54.018 55.300 -0.042 0.000 0.833 43 M CB 4.716 37.295 32.600 -0.036 0.000 1.708 43 M HN -0.022 8.245 8.290 -0.039 0.000 0.463 44 T N 1.705 116.216 114.554 -0.071 0.000 2.824 44 T HA 0.358 4.725 4.350 -0.129 -0.094 0.282 44 T C -1.146 173.467 174.700 -0.145 0.000 0.993 44 T CA -0.931 61.104 62.100 -0.108 0.000 0.967 44 T CB 1.238 70.057 68.868 -0.080 0.000 0.960 44 T HN -0.040 8.167 8.240 -0.054 0.000 0.441 45 L N 5.303 126.351 121.223 -0.292 0.000 2.312 45 L HA 0.222 4.466 4.340 -0.161 0.000 0.281 45 L C -1.101 175.538 176.870 -0.385 0.000 1.070 45 L CA -0.360 54.241 54.840 -0.399 0.000 0.805 45 L CB 0.880 42.489 42.059 -0.750 0.000 1.174 45 L HN 0.866 8.762 8.230 -0.343 0.129 0.434 46 N N 0.427 119.173 118.700 0.076 0.000 2.629 46 N HA 0.416 5.492 4.740 0.380 -0.108 0.279 46 N C -1.363 174.388 175.510 0.401 0.000 1.344 46 N CA -1.553 51.670 53.050 0.289 0.000 0.789 46 N CB 3.613 42.173 38.487 0.121 0.000 1.508 46 N HN -0.169 8.282 8.380 0.119 0.000 0.516 47 V N -5.772 114.290 119.914 0.246 0.000 2.743 47 V HA 0.382 4.525 4.120 0.040 0.000 0.301 47 V C 1.049 177.181 176.094 0.063 0.000 1.057 47 V CA -2.036 60.317 62.300 0.088 0.000 1.006 47 V CB 2.309 34.147 31.823 0.026 0.000 1.024 47 V HN -0.439 7.888 8.190 0.227 0.000 0.473 48 Q N 2.783 122.601 119.800 0.030 0.000 2.398 48 Q HA -0.042 4.319 4.340 0.035 0.000 0.204 48 Q C 0.018 176.030 176.000 0.019 0.000 0.932 48 Q CA 1.041 56.859 55.803 0.026 0.000 0.916 48 Q CB 0.379 29.127 28.738 0.016 0.000 1.024 48 Q HN 0.477 8.751 8.270 0.007 0.000 0.504 49 E N -2.363 117.846 120.200 0.015 0.000 2.454 49 E HA 0.066 4.427 4.350 0.019 0.000 0.279 49 E C -1.515 175.095 176.600 0.018 0.000 1.029 49 E CA -2.124 54.285 56.400 0.015 0.000 0.831 49 E CB 3.090 32.794 29.700 0.008 0.000 1.405 49 E HN -0.566 7.756 8.360 0.009 0.043 0.463 50 R N 0.364 120.877 120.500 0.021 0.000 2.537 50 R HA -0.012 4.350 4.340 0.037 0.000 0.280 50 R C 0.209 176.523 176.300 0.023 0.000 1.058 50 R CA 0.711 56.829 56.100 0.029 0.000 1.057 50 R CB 0.361 30.678 30.300 0.030 0.000 0.973 50 R HN 0.224 8.506 8.270 0.020 0.000 0.438 51 G N 1.531 110.350 108.800 0.032 0.000 2.320 51 G HA2 -0.008 3.970 3.960 0.029 0.000 0.297 51 G HA3 -0.008 3.958 3.960 0.009 0.000 0.297 51 G C -2.770 172.153 174.900 0.038 0.000 1.344 51 G CA 0.165 45.281 45.100 0.026 0.000 0.851 51 G HN -0.225 8.092 8.290 0.046 0.000 0.567 52 R N -0.209 120.312 120.500 0.034 0.000 2.221 52 R HA 0.214 4.597 4.340 0.072 0.000 0.327 52 R C -0.070 176.235 176.300 0.009 0.000 1.033 52 R CA -1.314 54.814 56.100 0.046 0.000 0.887 52 R CB 0.958 31.291 30.300 0.056 0.000 1.057 52 R HN -0.260 8.025 8.270 0.024 0.000 0.455 53 V N 6.819 126.736 119.914 0.004 0.000 2.488 53 V HA 0.049 4.312 4.120 -0.097 -0.201 0.277 53 V C -0.614 175.509 176.094 0.048 0.000 1.046 53 V CA -0.221 62.059 62.300 -0.035 0.000 0.986 53 V CB 0.048 31.826 31.823 -0.075 0.000 0.989 53 V HN -0.138 8.068 8.190 0.027 0.000 0.475 54 K N 7.393 127.812 120.400 0.032 0.000 2.425 54 K HA 0.297 4.765 4.320 0.106 -0.085 0.259 54 K C -1.096 175.593 176.600 0.148 0.000 0.978 54 K CA -1.912 54.427 56.287 0.086 0.000 0.883 54 K CB 1.327 33.846 32.500 0.032 0.000 1.110 54 K HN -0.349 7.768 8.250 -0.033 0.113 0.436 55 Y N 4.325 124.606 120.300 -0.030 0.000 2.717 55 Y HA -0.269 4.289 4.550 0.014 0.000 0.330 55 Y C 0.396 176.287 175.900 -0.014 0.000 1.217 55 Y CA 2.057 60.151 58.100 -0.009 0.000 1.506 55 Y CB -0.216 38.233 38.460 -0.018 0.000 1.268 55 Y HN 0.514 9.037 8.280 0.405 0.000 0.561 56 I N 3.682 124.278 120.570 0.043 0.000 3.132 56 I HA -0.032 4.160 4.170 0.038 0.000 0.255 56 I C -0.572 175.561 176.117 0.027 0.000 1.118 56 I CA 0.282 61.596 61.300 0.023 0.000 1.463 56 I CB 1.139 39.132 38.000 -0.012 0.000 1.356 56 I HN -0.050 8.129 8.210 -0.052 0.000 0.463 57 K N 0.380 120.781 120.400 0.002 0.000 2.149 57 K HA -0.085 4.245 4.320 0.016 0.000 0.245 57 K C -0.357 176.276 176.600 0.055 0.000 1.024 57 K CA -0.036 56.260 56.287 0.014 0.000 0.899 57 K CB 0.657 33.152 32.500 -0.008 0.000 1.038 57 K HN -0.797 7.430 8.250 -0.038 0.000 0.496 58 R N -0.034 120.497 120.500 0.052 0.000 2.549 58 R HA 0.376 4.766 4.340 0.083 0.000 0.267 58 R C -1.988 174.366 176.300 0.089 0.000 1.045 58 R CA -2.192 53.950 56.100 0.069 0.000 1.115 58 R CB -0.324 30.003 30.300 0.046 0.000 1.121 58 R HN 0.302 8.593 8.270 0.036 0.000 0.543 59 P HA -0.015 4.513 4.420 0.180 0.000 0.271 59 P C 0.268 177.625 177.300 0.094 0.000 1.220 59 P CA 0.548 63.729 63.100 0.135 0.000 0.768 59 P CB 0.049 31.834 31.700 0.142 0.000 0.848 60 G N 3.699 112.553 108.800 0.090 0.000 2.241 60 G HA2 -0.396 3.724 3.960 0.054 0.000 0.244 60 G HA3 -0.396 3.596 3.960 0.053 0.000 0.244 60 G C -0.128 174.797 174.900 0.041 0.000 0.998 60 G CA -0.246 44.889 45.100 0.058 0.000 0.621 60 G HN 0.406 8.762 8.290 0.111 0.000 0.519 61 A N 1.521 124.366 122.820 0.042 0.000 2.531 61 A HA -0.014 4.320 4.320 0.024 0.000 0.236 61 A C -0.498 177.097 177.584 0.018 0.000 1.062 61 A CA 0.203 52.256 52.037 0.027 0.000 0.760 61 A CB 0.539 19.555 19.000 0.025 0.000 0.995 61 A HN -0.524 7.559 8.150 0.054 0.099 0.501 62 V N -0.387 119.534 119.914 0.012 0.000 2.508 62 V HA -0.001 4.192 4.120 0.007 -0.069 0.281 62 V C -1.278 174.817 176.094 0.003 0.000 1.041 62 V CA 0.157 62.461 62.300 0.007 0.000 1.016 62 V CB 0.368 32.194 31.823 0.006 0.000 0.984 62 V HN -0.006 8.192 8.190 0.012 0.000 0.478 63 L N 5.126 126.349 121.223 -0.000 0.000 2.395 63 L HA 0.128 4.465 4.340 -0.004 0.000 0.269 63 L C -0.665 176.204 176.870 -0.002 0.000 1.133 63 L CA -0.359 54.479 54.840 -0.004 0.000 0.812 63 L CB 0.449 42.504 42.059 -0.008 0.000 1.125 63 L HN 0.067 8.272 8.230 -0.001 0.024 0.452 64 E N 0.627 120.826 120.200 -0.002 0.000 2.256 64 E HA 0.124 4.473 4.350 -0.001 0.000 0.267 64 E C -0.922 175.677 176.600 -0.001 0.000 0.892 64 E CA -2.056 54.343 56.400 -0.001 0.000 0.775 64 E CB 2.805 32.505 29.700 -0.001 0.000 1.207 64 E HN 0.178 8.536 8.360 -0.003 0.000 0.420 65 A N 3.209 126.029 122.820 -0.000 0.000 2.535 65 A HA -0.326 3.995 4.320 0.002 0.000 0.290 65 A C 0.306 177.890 177.584 0.001 0.000 1.270 65 A CA 1.361 53.399 52.037 0.001 0.000 0.937 65 A CB -1.400 17.600 19.000 0.000 0.000 1.096 65 A HN 0.626 8.776 8.150 -0.001 0.000 0.534 66 G N 2.865 111.666 108.800 0.002 0.000 2.316 66 G HA2 -0.327 3.634 3.960 0.001 0.000 0.203 66 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.203 66 G C -0.741 174.158 174.900 -0.001 0.000 0.999 66 G CA -0.378 44.722 45.100 0.000 0.000 0.649 66 G HN 0.363 8.655 8.290 0.003 0.000 0.489 67 C N 2.369 121.668 119.300 -0.002 0.000 2.679 67 C HA -0.018 4.439 4.460 -0.005 0.000 0.417 67 C C -0.026 174.960 174.990 -0.007 0.000 1.302 67 C CA 0.906 59.922 59.018 -0.004 0.000 1.973 67 C CB 1.118 28.856 27.740 -0.004 0.000 2.715 67 C HN -0.199 7.848 8.230 -0.001 0.182 0.628 68 V N 7.990 127.896 119.914 -0.012 0.000 2.387 68 V HA -0.064 4.211 4.120 -0.020 -0.167 0.260 68 V C -0.261 175.816 176.094 -0.029 0.000 1.054 68 V CA 0.503 62.791 62.300 -0.021 0.000 0.967 68 V CB -0.058 31.751 31.823 -0.023 0.000 1.036 68 V HN 0.209 8.392 8.190 -0.011 0.000 0.481 69 V N 5.221 125.117 119.914 -0.030 0.000 3.129 69 V HA -0.152 3.937 4.120 -0.051 0.000 0.259 69 V C -0.467 175.558 176.094 -0.116 0.000 1.116 69 V CA 0.443 62.712 62.300 -0.052 0.000 1.127 69 V CB -0.308 31.506 31.823 -0.016 0.000 0.742 69 V HN 0.214 8.395 8.190 -0.016 0.000 0.474 70 A N -4.120 118.631 122.820 -0.115 0.000 2.809 70 A HA 0.365 4.774 4.320 -0.117 -0.159 0.310 70 A C -2.132 175.374 177.584 -0.131 0.000 1.138 70 A CA -0.478 51.463 52.037 -0.159 0.000 0.610 70 A CB 2.369 21.189 19.000 -0.300 0.000 1.432 70 A HN -0.677 7.385 8.150 -0.085 0.037 0.597 71 R N -3.714 116.705 120.500 -0.135 0.000 2.947 71 R HA 0.412 4.693 4.340 -0.098 0.000 0.253 71 R C -2.470 173.754 176.300 -0.125 0.000 1.208 71 R CA -1.443 54.596 56.100 -0.102 0.000 1.012 71 R CB 4.412 34.682 30.300 -0.050 0.000 1.267 71 R HN -0.138 8.049 8.270 -0.138 0.000 0.473 72 L N -1.184 119.990 121.223 -0.082 0.000 2.476 72 L HA 0.345 4.769 4.340 -0.081 -0.132 0.269 72 L C -1.002 175.847 176.870 -0.035 0.000 0.965 72 L CA -0.579 54.219 54.840 -0.071 0.000 0.845 72 L CB 3.491 45.505 42.059 -0.075 0.000 1.259 72 L HN 0.011 8.149 8.230 -0.061 0.055 0.403 73 E N 5.383 125.572 120.200 -0.019 0.000 1.964 73 E HA 0.068 4.414 4.350 -0.008 0.000 0.264 73 E C -1.187 175.412 176.600 -0.002 0.000 1.120 73 E CA -1.033 55.364 56.400 -0.005 0.000 1.061 73 E CB -0.115 29.588 29.700 0.006 0.000 1.190 73 E HN 0.565 8.787 8.360 -0.019 0.126 0.459 74 L N 3.872 125.092 121.223 -0.006 0.000 2.483 74 L HA -0.064 4.276 4.340 0.000 0.000 0.275 74 L C 0.396 177.266 176.870 -0.001 0.000 1.220 74 L CA 0.621 55.459 54.840 -0.002 0.000 0.833 74 L CB 1.383 43.439 42.059 -0.005 0.000 1.102 74 L HN -0.613 7.575 8.230 -0.010 0.036 0.490 75 D N 5.689 126.089 120.400 0.000 0.000 2.745 75 D HA -0.030 4.604 4.640 -0.010 0.000 0.229 75 D C -0.378 175.918 176.300 -0.007 0.000 1.088 75 D CA 1.665 55.661 54.000 -0.006 0.000 1.054 75 D CB -1.388 39.410 40.800 -0.004 0.000 1.132 75 D HN 0.665 9.037 8.370 0.003 0.000 0.464 76 D N 1.096 121.493 120.400 -0.004 0.000 2.107 76 D HA -0.093 4.546 4.640 -0.001 0.000 0.204 76 D C 0.970 177.268 176.300 -0.004 0.000 0.978 76 D CA 2.793 56.791 54.000 -0.003 0.000 0.852 76 D CB 0.579 41.378 40.800 -0.002 0.000 1.008 76 D HN 0.285 8.588 8.370 -0.002 0.066 0.458 77 L N 0.193 121.419 121.223 0.006 0.000 2.873 77 L HA 0.094 4.441 4.340 0.013 0.000 0.236 77 L C -0.740 176.152 176.870 0.037 0.000 1.375 77 L CA -0.993 53.866 54.840 0.032 0.000 1.239 77 L CB -1.829 40.261 42.059 0.052 0.000 1.603 77 L HN -0.049 8.187 8.230 0.009 0.000 0.430 78 E N 0.598 120.754 120.200 -0.074 0.000 2.614 78 E HA -0.141 4.058 4.350 -0.251 0.000 0.321 78 E C -1.061 175.236 176.600 -0.506 0.000 1.354 78 E CA -0.723 55.527 56.400 -0.249 0.000 1.469 78 E CB -1.843 27.746 29.700 -0.186 0.000 1.197 78 E HN -0.455 7.787 8.360 -0.052 0.087 0.497 79 H N 1.574 120.445 119.070 -0.332 0.000 2.886 79 H HA -0.010 4.336 4.556 -0.350 0.000 0.329 79 H C -0.362 174.764 175.328 -0.337 0.000 1.044 79 H CA -0.378 55.466 56.048 -0.340 0.000 1.456 79 H CB 0.451 30.077 29.762 -0.226 0.000 1.464 79 H HN -0.036 8.144 8.280 -0.044 0.073 0.573 80 H N 7.033 126.117 119.070 0.023 0.000 2.638 80 H HA 0.243 4.882 4.556 0.138 0.000 0.242 80 H C -0.577 174.992 175.328 0.402 0.000 1.610 80 H CA -0.854 55.280 56.048 0.144 0.000 1.275 80 H CB -1.418 28.403 29.762 0.099 0.000 1.583 80 H HN 0.328 8.548 8.280 -0.100 0.000 0.556 81 H N 3.053 122.306 119.070 0.305 0.000 2.761 81 H HA 0.222 4.907 4.556 0.215 0.000 0.263 81 H C -1.261 174.152 175.328 0.143 0.000 1.292 81 H CA -0.165 56.018 56.048 0.225 0.000 1.540 81 H CB -0.109 29.753 29.762 0.168 0.000 1.569 81 H HN -0.095 8.433 8.280 0.414 0.000 0.510 82 H N 3.286 122.476 119.070 0.199 0.000 2.589 82 H HA 0.291 4.933 4.556 0.143 0.000 0.335 82 H C -0.557 174.881 175.328 0.183 0.000 1.019 82 H CA -0.127 56.011 56.048 0.150 0.000 1.213 82 H CB 1.112 30.937 29.762 0.105 0.000 1.472 82 H HN 0.319 8.859 8.280 0.432 0.000 0.508 83 H N 3.462 122.599 119.070 0.113 0.000 3.188 83 H HA 0.065 4.690 4.556 0.116 0.000 0.325 83 H C -1.947 173.468 175.328 0.144 0.000 1.033 83 H CA 0.273 56.381 56.048 0.100 0.000 1.443 83 H CB 1.033 30.819 29.762 0.039 0.000 1.968 83 H HN 0.463 8.843 8.280 0.168 0.000 0.449 84 H N 0.000 118.874 119.070 -0.327 0.000 2.539 84 H HA 0.000 4.471 4.556 -0.142 0.000 0.296 84 H CA 0.000 55.919 56.048 -0.214 0.000 1.023 84 H CB 0.000 29.714 29.762 -0.080 0.000 1.292 84 H HN 0.000 8.147 8.280 -0.221 0.000 0.496