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 1cdr_1_A DATA FIRST_RESID 1 DATA SEQUENCE LQcYNcPNPT ADcKTAVNcS SDFDAcLITK AGLQVYNKcW KFEHcNFNDV DATA SEQUENCE TTRLRENELT YYccKKDLcN FNEQLEN 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 L HA 0.000 4.334 4.340 -0.010 0.000 0.000 1 L C 0.000 176.855 176.870 -0.024 0.000 0.000 1 L CA 0.000 54.838 54.840 -0.003 0.000 0.000 1 L CB 0.000 42.064 42.059 0.008 0.000 0.000 2 Q N 2.845 122.615 119.800 -0.049 0.000 2.349 2 Q HA 0.213 4.503 4.340 -0.083 0.000 0.254 2 Q C -1.516 174.383 176.000 -0.167 0.000 0.980 2 Q CA 0.242 55.988 55.803 -0.095 0.000 0.924 2 Q CB 0.494 29.175 28.738 -0.095 0.000 1.209 2 Q HN -0.055 8.390 8.270 -0.040 -0.199 0.445 3 c N 1.428 119.913 118.600 -0.191 0.000 3.154 3 c HA 0.264 4.602 4.570 -0.386 0.000 0.312 3 c C -1.202 172.709 174.090 -0.299 0.000 1.349 3 c CA -0.951 55.224 56.329 -0.256 0.000 1.518 3 c CB 4.675 47.137 42.510 -0.079 0.000 1.934 3 c HN 0.221 8.366 8.230 -0.142 0.000 0.462 4 Y N -0.510 119.807 120.300 0.029 0.000 2.402 4 Y HA 0.144 4.925 4.550 0.030 -0.213 0.333 4 Y C -0.185 175.723 175.900 0.013 0.000 1.076 4 Y CA -0.193 57.926 58.100 0.031 0.000 1.299 4 Y CB 0.160 38.652 38.460 0.054 0.000 1.197 4 Y HN 0.256 8.556 8.280 0.034 0.000 0.517 5 N N 3.280 122.051 118.700 0.120 0.000 2.479 5 N HA 0.126 4.907 4.740 0.069 0.000 0.261 5 N C -1.208 174.344 175.510 0.071 0.000 0.979 5 N CA -0.925 52.165 53.050 0.066 0.000 0.930 5 N CB 1.929 40.422 38.487 0.011 0.000 1.172 5 N HN -0.177 8.266 8.380 0.104 0.000 0.499 6 c N 5.777 124.418 118.600 0.068 0.000 2.364 6 c HA 0.341 4.940 4.570 0.050 0.000 0.356 6 c C -1.390 172.722 174.090 0.036 0.000 1.201 6 c CA -2.973 53.384 56.329 0.048 0.000 2.227 6 c CB 0.886 43.415 42.510 0.033 0.000 2.387 6 c HN 0.444 8.718 8.230 0.073 0.000 0.546 7 P HA 0.090 4.529 4.420 0.031 0.000 0.241 7 P C -1.779 175.533 177.300 0.020 0.000 1.191 7 P CA 0.591 63.706 63.100 0.026 0.000 0.771 7 P CB 0.251 31.963 31.700 0.021 0.000 0.929 8 N N -2.249 116.453 118.700 0.004 0.000 2.610 8 N HA 0.333 5.069 4.740 -0.007 0.000 0.264 8 N C -2.579 172.886 175.510 -0.075 0.000 1.348 8 N CA -2.038 50.999 53.050 -0.022 0.000 0.819 8 N CB 1.842 40.315 38.487 -0.024 0.000 1.521 8 N HN -0.656 7.659 8.380 0.004 0.067 0.497 9 P HA 0.107 4.303 4.420 -0.373 0.000 0.252 9 P C -1.475 175.690 177.300 -0.225 0.000 1.727 9 P CA -0.170 62.725 63.100 -0.342 0.000 1.134 9 P CB -1.153 30.182 31.700 -0.609 0.000 1.876 10 T N 1.322 115.791 114.554 -0.142 0.000 2.923 10 T HA 0.058 4.353 4.350 -0.093 0.000 0.281 10 T C -0.463 174.186 174.700 -0.085 0.000 0.995 10 T CA -2.618 59.426 62.100 -0.093 0.000 0.985 10 T CB 1.738 70.572 68.868 -0.056 0.000 1.114 10 T HN -0.452 7.690 8.240 -0.119 0.027 0.548 11 A N 1.308 124.091 122.820 -0.061 0.000 2.827 11 A HA 0.247 4.539 4.320 -0.046 0.000 0.300 11 A C -1.281 176.280 177.584 -0.039 0.000 1.237 11 A CA 0.014 52.023 52.037 -0.047 0.000 0.964 11 A CB 0.292 19.268 19.000 -0.040 0.000 1.143 11 A HN 0.333 8.450 8.150 -0.055 0.000 0.554 12 D N -3.059 117.315 120.400 -0.043 0.000 3.964 12 D HA -0.001 4.605 4.640 -0.055 0.000 0.269 12 D C -1.390 174.876 176.300 -0.057 0.000 1.500 12 D CA -0.050 53.920 54.000 -0.050 0.000 0.770 12 D CB 0.205 40.979 40.800 -0.043 0.000 1.356 12 D HN -0.308 7.965 8.370 -0.044 0.071 0.755 13 c N 1.057 119.624 118.600 -0.054 0.000 2.642 13 c HA -0.158 4.403 4.570 -0.016 0.000 0.420 13 c C -0.157 173.871 174.090 -0.103 0.000 1.349 13 c CA 0.670 56.976 56.329 -0.038 0.000 1.821 13 c CB 0.145 42.660 42.510 0.008 0.000 2.637 13 c HN 0.013 8.216 8.230 -0.046 0.000 0.605 14 K N 5.392 125.770 120.400 -0.037 0.000 2.761 14 K HA 0.234 4.403 4.320 -0.250 0.000 0.196 14 K C -1.204 175.488 176.600 0.154 0.000 1.134 14 K CA -0.394 55.865 56.287 -0.047 0.000 1.082 14 K CB 0.906 33.381 32.500 -0.042 0.000 0.768 14 K HN 0.522 8.780 8.250 0.013 0.000 0.475 15 T N 2.895 117.585 114.554 0.228 0.000 2.910 15 T HA 0.100 4.551 4.350 0.169 0.000 0.323 15 T C -1.355 173.518 174.700 0.289 0.000 1.091 15 T CA -1.515 60.714 62.100 0.214 0.000 0.960 15 T CB 0.370 69.310 68.868 0.120 0.000 1.024 15 T HN -0.587 7.769 8.240 0.192 0.000 0.509 16 A N 8.094 131.057 122.820 0.238 0.000 2.450 16 A HA 0.192 4.276 4.320 -0.394 0.000 0.255 16 A C -1.757 175.784 177.584 -0.072 0.000 1.096 16 A CA 0.249 52.230 52.037 -0.094 0.000 0.778 16 A CB 0.518 19.433 19.000 -0.142 0.000 1.031 16 A HN 0.420 8.716 8.150 0.243 0.000 0.494 17 V N 3.960 123.800 119.914 -0.122 0.000 3.077 17 V HA 0.135 4.227 4.120 -0.046 0.000 0.299 17 V C -1.995 174.054 176.094 -0.075 0.000 1.276 17 V CA -2.086 60.176 62.300 -0.062 0.000 0.993 17 V CB 4.155 35.966 31.823 -0.019 0.000 1.076 17 V HN 0.073 8.026 8.190 -0.214 0.108 0.434 18 N N 3.737 122.410 118.700 -0.046 0.000 2.416 18 N HA -0.120 4.592 4.740 -0.047 0.000 0.246 18 N C -0.665 174.833 175.510 -0.020 0.000 1.260 18 N CA 1.073 54.103 53.050 -0.033 0.000 0.897 18 N CB 0.421 38.902 38.487 -0.011 0.000 1.110 18 N HN -0.051 8.309 8.380 -0.032 0.000 0.439 19 c N 2.759 121.355 118.600 -0.007 0.000 2.536 19 c HA 0.024 4.562 4.570 -0.053 0.000 0.396 19 c C 0.728 174.888 174.090 0.116 0.000 1.279 19 c CA 0.237 56.569 56.329 0.006 0.000 2.148 19 c CB -0.626 41.892 42.510 0.013 0.000 2.584 19 c HN -0.063 8.164 8.230 -0.006 0.000 0.579 20 S N 4.137 119.945 115.700 0.181 0.000 2.687 20 S HA -0.109 4.458 4.470 0.161 0.000 0.248 20 S C -0.438 174.372 174.600 0.350 0.000 1.390 20 S CA 0.486 58.871 58.200 0.308 0.000 0.963 20 S CB 0.653 64.120 63.200 0.445 0.000 0.957 20 S HN 0.360 8.692 8.310 0.037 0.000 0.584 21 S N 0.720 116.498 115.700 0.130 0.000 2.641 21 S HA -0.013 4.457 4.470 0.001 0.000 0.261 21 S C -0.466 173.933 174.600 -0.334 0.000 1.257 21 S CA 1.407 59.579 58.200 -0.046 0.000 0.983 21 S CB 0.453 63.606 63.200 -0.077 0.000 0.990 21 S HN -0.132 8.239 8.310 0.101 0.000 0.572 22 D N -2.069 118.132 120.400 -0.332 0.000 2.811 22 D HA -0.335 4.107 4.640 -0.331 0.000 0.231 22 D C -1.957 173.882 176.300 -0.768 0.000 1.157 22 D CA 1.814 55.500 54.000 -0.524 0.000 0.716 22 D CB -1.120 39.299 40.800 -0.634 0.000 1.077 22 D HN 0.274 8.527 8.370 -0.195 0.000 0.428 23 F N -3.297 116.604 119.950 -0.081 0.000 2.579 23 F HA 0.110 4.582 4.527 -0.091 0.000 0.325 23 F C -1.464 174.314 175.800 -0.037 0.000 1.162 23 F CA -1.265 56.695 58.000 -0.068 0.000 0.946 23 F CB 2.095 41.063 39.000 -0.053 0.000 1.211 23 F HN -0.634 7.595 8.300 -0.085 0.020 0.447 24 D N 2.461 122.964 120.400 0.171 0.000 2.520 24 D HA 0.110 4.792 4.640 0.070 0.000 0.223 24 D C -1.500 174.856 176.300 0.093 0.000 1.186 24 D CA 0.384 54.437 54.000 0.087 0.000 0.821 24 D CB 3.445 44.264 40.800 0.031 0.000 1.072 24 D HN 0.341 8.825 8.370 0.190 0.000 0.518 25 A N -1.477 121.445 122.820 0.170 0.000 2.340 25 A HA 0.712 5.267 4.320 0.093 -0.180 0.297 25 A C -1.772 175.906 177.584 0.157 0.000 1.195 25 A CA -1.988 50.152 52.037 0.172 0.000 0.769 25 A CB 1.338 20.532 19.000 0.323 0.000 1.163 25 A HN -0.528 7.761 8.150 0.232 0.000 0.472 26 c N 3.212 121.858 118.600 0.077 0.000 2.662 26 c HA -0.131 4.463 4.570 0.041 0.000 0.420 26 c C -0.996 173.140 174.090 0.077 0.000 1.314 26 c CA 2.129 58.489 56.329 0.051 0.000 1.963 26 c CB -0.238 42.274 42.510 0.003 0.000 2.686 26 c HN 0.255 8.513 8.230 0.046 0.000 0.609 27 L N 3.981 125.261 121.223 0.096 0.000 2.362 27 L HA 0.510 5.022 4.340 0.069 -0.131 0.275 27 L C -2.432 174.487 176.870 0.082 0.000 0.998 27 L CA -0.727 54.168 54.840 0.093 0.000 0.820 27 L CB 4.271 46.410 42.059 0.132 0.000 1.270 27 L HN -0.006 8.273 8.230 0.083 0.000 0.415 28 I N 7.362 127.985 120.570 0.089 0.000 2.537 28 I HA 0.685 5.040 4.170 0.094 -0.129 0.276 28 I C -1.811 174.361 176.117 0.093 0.000 1.063 28 I CA -2.072 59.283 61.300 0.093 0.000 1.144 28 I CB 1.638 39.684 38.000 0.076 0.000 1.252 28 I HN -0.000 8.272 8.210 0.103 0.000 0.480 29 T N 11.150 125.763 114.554 0.098 0.000 2.907 29 T HA 0.261 4.820 4.350 0.044 -0.182 0.284 29 T C -1.387 173.396 174.700 0.137 0.000 1.004 29 T CA -0.744 61.405 62.100 0.082 0.000 1.063 29 T CB 1.643 70.518 68.868 0.012 0.000 0.992 29 T HN -0.263 8.053 8.240 0.127 0.000 0.483 30 K N 5.095 125.551 120.400 0.094 0.000 2.664 30 K HA 0.303 4.864 4.320 0.132 -0.162 0.234 30 K C -0.425 176.230 176.600 0.092 0.000 0.980 30 K CA -0.503 55.842 56.287 0.097 0.000 0.996 30 K CB 1.464 33.990 32.500 0.042 0.000 1.190 30 K HN 0.360 8.638 8.250 0.047 0.000 0.479 31 A N 6.478 129.387 122.820 0.149 0.000 3.019 31 A HA 0.164 4.533 4.320 0.081 0.000 0.262 31 A C 0.227 177.861 177.584 0.083 0.000 1.509 31 A CA -0.826 51.281 52.037 0.116 0.000 1.159 31 A CB -1.328 17.774 19.000 0.170 0.000 1.042 31 A HN 0.164 8.456 8.150 0.237 0.000 0.641 32 G N -1.282 107.552 108.800 0.057 0.000 2.369 32 G HA2 -0.294 3.682 3.960 0.027 0.000 0.286 32 G HA3 -0.294 3.687 3.960 0.034 0.000 0.286 32 G C -0.459 174.462 174.900 0.035 0.000 0.938 32 G CA 0.806 45.928 45.100 0.037 0.000 1.271 32 G HN -0.185 8.034 8.290 0.054 0.103 0.488 33 L N -4.082 117.159 121.223 0.030 0.000 1.298 33 L HA -0.066 4.278 4.340 0.006 0.000 0.107 33 L C -1.515 175.347 176.870 -0.013 0.000 1.382 33 L CA 0.811 55.660 54.840 0.014 0.000 1.213 33 L CB 0.746 42.823 42.059 0.031 0.000 2.496 33 L HN -0.466 7.782 8.230 0.030 0.000 0.468 34 Q N -1.456 118.334 119.800 -0.017 0.000 2.305 34 Q HA 0.211 4.480 4.340 -0.118 0.000 0.271 34 Q C -1.858 174.079 176.000 -0.106 0.000 1.046 34 Q CA -0.937 54.789 55.803 -0.129 0.000 0.798 34 Q CB 3.183 31.743 28.738 -0.296 0.000 1.286 34 Q HN -0.406 7.888 8.270 0.039 0.000 0.435 35 V N 5.156 125.009 119.914 -0.102 0.000 2.276 35 V HA -0.030 4.260 4.120 0.052 -0.138 0.249 35 V C -0.511 175.565 176.094 -0.031 0.000 1.160 35 V CA -1.638 60.651 62.300 -0.017 0.000 1.042 35 V CB -1.369 30.449 31.823 -0.008 0.000 1.224 35 V HN 0.228 8.351 8.190 -0.112 0.000 0.496 36 Y N 6.253 126.564 120.300 0.018 0.000 2.683 36 Y HA -0.326 4.243 4.550 0.033 0.000 0.340 36 Y C -0.682 175.240 175.900 0.036 0.000 1.245 36 Y CA 2.271 60.388 58.100 0.028 0.000 1.485 36 Y CB 0.803 39.279 38.460 0.025 0.000 1.328 36 Y HN -0.703 7.756 8.280 0.298 0.000 0.603 37 N N 1.514 120.332 118.700 0.197 0.000 2.558 37 N HA 0.308 5.271 4.740 0.135 -0.141 0.285 37 N C -1.574 174.013 175.510 0.128 0.000 1.112 37 N CA -0.622 52.511 53.050 0.139 0.000 0.857 37 N CB 2.463 41.012 38.487 0.103 0.000 1.376 37 N HN 0.155 8.662 8.380 0.211 0.000 0.526 38 K N 0.878 121.349 120.400 0.118 0.000 2.556 38 K HA 0.439 4.753 4.320 -0.011 0.000 0.274 38 K C -2.682 173.896 176.600 -0.036 0.000 0.966 38 K CA -1.925 54.392 56.287 0.049 0.000 0.865 38 K CB 2.381 34.971 32.500 0.151 0.000 1.444 38 K HN -0.381 7.947 8.250 0.130 0.000 0.433 39 c N -0.135 118.263 118.600 -0.337 0.000 2.499 39 c HA -0.015 4.423 4.570 -0.219 0.000 0.386 39 c C -0.772 173.007 174.090 -0.519 0.000 1.293 39 c CA 0.847 56.839 56.329 -0.561 0.000 1.884 39 c CB -1.510 40.324 42.510 -1.127 0.000 2.509 39 c HN 0.529 8.497 8.230 -0.437 0.000 0.566 40 W N 5.252 126.458 121.300 -0.157 0.000 2.902 40 W HA 0.298 5.088 4.660 0.216 0.000 0.346 40 W C -2.558 174.100 176.519 0.231 0.000 1.139 40 W CA -1.403 56.003 57.345 0.101 0.000 1.139 40 W CB 4.636 34.105 29.460 0.015 0.000 1.439 40 W HN 0.630 8.915 8.180 0.176 0.000 0.558 41 K N 0.412 120.980 120.400 0.280 0.000 2.090 41 K HA -0.047 4.368 4.320 0.159 0.000 0.250 41 K C -0.610 176.173 176.600 0.305 0.000 1.004 41 K CA -0.141 56.232 56.287 0.144 0.000 0.919 41 K CB 0.922 33.212 32.500 -0.350 0.000 1.045 41 K HN 0.241 8.413 8.250 -0.130 0.000 0.471 42 F N 1.011 120.998 119.950 0.062 0.000 2.512 42 F HA -0.037 4.539 4.527 0.082 0.000 0.296 42 F C 1.192 177.039 175.800 0.080 0.000 1.110 42 F CA 2.109 60.148 58.000 0.066 0.000 1.446 42 F CB 0.517 39.531 39.000 0.025 0.000 1.092 42 F HN 0.191 8.651 8.300 0.267 0.000 0.554 43 E N -1.449 118.780 120.200 0.048 0.000 2.250 43 E HA -0.004 4.296 4.350 -0.084 0.000 0.192 43 E C 0.081 176.815 176.600 0.223 0.000 0.986 43 E CA 1.675 58.104 56.400 0.049 0.000 0.849 43 E CB -0.510 29.263 29.700 0.121 0.000 0.797 43 E HN 0.194 8.566 8.360 0.071 0.031 0.482 44 H N -4.240 114.881 119.070 0.084 0.000 2.526 44 H HA 0.035 4.780 4.556 0.088 -0.136 0.274 44 H C -0.862 174.530 175.328 0.107 0.000 0.999 44 H CA -0.781 55.381 56.048 0.191 0.000 1.157 44 H CB 0.169 30.145 29.762 0.356 0.000 1.407 44 H HN -0.176 8.129 8.280 0.199 0.094 0.568 45 c N 1.703 120.312 118.600 0.016 0.000 2.865 45 c HA 0.100 4.177 4.570 -0.822 0.000 0.545 45 c C -1.371 172.441 174.090 -0.463 0.000 1.154 45 c CA -0.437 55.648 56.329 -0.406 0.000 1.375 45 c CB -3.289 39.119 42.510 -0.171 0.000 1.627 45 c HN -0.110 7.951 8.230 0.025 0.185 0.623 46 N N 1.284 119.692 118.700 -0.487 0.000 2.906 46 N HA 0.220 4.998 4.740 0.063 0.000 0.327 46 N C -0.339 175.065 175.510 -0.176 0.000 1.344 46 N CA -1.595 51.362 53.050 -0.156 0.000 0.823 46 N CB 1.506 39.964 38.487 -0.049 0.000 1.351 46 N HN -0.659 7.376 8.380 -0.464 0.066 0.604 47 F N -0.213 119.780 119.950 0.073 0.000 2.752 47 F HA 0.161 4.844 4.527 0.261 0.000 0.332 47 F C -0.795 175.001 175.800 -0.006 0.000 1.188 47 F CA -0.339 57.733 58.000 0.120 0.000 1.296 47 F CB -1.569 37.502 39.000 0.118 0.000 1.526 47 F HN 0.248 8.725 8.300 0.294 0.000 0.576 48 N N -0.809 117.945 118.700 0.091 0.000 2.458 48 N HA 0.012 4.807 4.740 0.092 0.000 0.329 48 N C -0.275 175.218 175.510 -0.029 0.000 0.778 48 N CA 1.371 54.453 53.050 0.054 0.000 0.837 48 N CB 1.006 39.526 38.487 0.054 0.000 2.427 48 N HN -0.395 7.854 8.380 -0.093 0.075 1.134 49 D N 0.149 120.498 120.400 -0.084 0.000 2.323 49 D HA -0.019 4.608 4.640 -0.023 0.000 0.209 49 D C 1.318 177.633 176.300 0.025 0.000 0.973 49 D CA 2.943 56.925 54.000 -0.031 0.000 0.874 49 D CB 0.472 41.268 40.800 -0.006 0.000 0.930 49 D HN -0.178 8.325 8.370 -0.118 -0.204 0.521 50 V N -1.456 118.291 119.914 -0.279 0.000 2.690 50 V HA -0.045 3.824 4.120 -0.418 0.000 0.240 50 V C 1.112 177.038 176.094 -0.281 0.000 1.078 50 V CA 2.963 64.941 62.300 -0.536 0.000 1.102 50 V CB 0.052 31.182 31.823 -1.155 0.000 0.800 50 V HN -0.745 7.184 8.190 -0.369 0.039 0.479 51 T N -3.322 111.116 114.554 -0.193 0.000 3.051 51 T HA -0.264 4.020 4.350 -0.109 0.000 0.269 51 T C 1.434 176.119 174.700 -0.025 0.000 1.127 51 T CA 4.055 66.110 62.100 -0.074 0.000 1.107 51 T CB -0.680 68.210 68.868 0.036 0.000 0.898 51 T HN 0.428 8.541 8.240 -0.212 0.000 0.517 52 T N 1.706 116.255 114.554 -0.007 0.000 3.004 52 T HA 0.036 4.396 4.350 0.016 0.000 0.243 52 T C 0.997 175.729 174.700 0.053 0.000 1.020 52 T CA 2.644 64.757 62.100 0.021 0.000 1.145 52 T CB 0.087 68.966 68.868 0.017 0.000 0.876 52 T HN -0.699 7.454 8.240 -0.023 0.073 0.449 53 R N 1.435 122.008 120.500 0.122 0.000 2.081 53 R HA -0.244 4.164 4.340 0.112 0.000 0.235 53 R C 1.340 177.731 176.300 0.152 0.000 1.131 53 R CA 3.013 59.227 56.100 0.189 0.000 0.960 53 R CB -0.002 30.562 30.300 0.440 0.000 0.856 53 R HN -0.683 7.671 8.270 0.140 0.000 0.436 54 L N -4.632 116.658 121.223 0.112 0.000 2.478 54 L HA -0.088 4.282 4.340 0.050 0.000 0.223 54 L C -0.203 176.659 176.870 -0.013 0.000 1.140 54 L CA 0.690 55.533 54.840 0.006 0.000 0.842 54 L CB 0.121 42.074 42.059 -0.176 0.000 0.953 54 L HN -0.487 7.799 8.230 0.095 0.000 0.452 55 R N -6.724 113.778 120.500 0.004 0.000 3.656 55 R HA -0.386 4.009 4.340 0.013 -0.047 0.297 55 R C -1.054 175.243 176.300 -0.005 0.000 1.166 55 R CA 0.856 56.960 56.100 0.007 0.000 0.799 55 R CB -3.204 27.108 30.300 0.020 0.000 1.285 55 R HN -0.540 7.539 8.270 0.017 0.202 0.477 56 E N -2.225 117.958 120.200 -0.028 0.000 2.573 56 E HA 0.275 4.625 4.350 0.000 0.000 0.218 56 E C -1.597 175.004 176.600 0.001 0.000 0.777 56 E CA -1.817 54.570 56.400 -0.022 0.000 0.970 56 E CB 2.759 32.415 29.700 -0.074 0.000 1.666 56 E HN -0.406 7.911 8.360 -0.043 0.017 0.384 57 N N -3.079 115.633 118.700 0.020 0.000 2.731 57 N HA -0.064 4.727 4.740 0.085 0.000 0.362 57 N C -1.483 174.089 175.510 0.103 0.000 0.685 57 N CA 0.549 53.639 53.050 0.068 0.000 1.685 57 N CB 1.952 40.474 38.487 0.059 0.000 1.054 57 N HN -0.109 8.279 8.380 0.013 0.000 1.731 58 E N 2.269 122.519 120.200 0.083 0.000 2.406 58 E HA -0.109 4.317 4.350 0.128 0.000 0.247 58 E C -1.025 175.622 176.600 0.078 0.000 1.160 58 E CA 1.045 57.501 56.400 0.093 0.000 0.950 58 E CB -1.043 28.696 29.700 0.066 0.000 0.993 58 E HN 0.037 8.435 8.360 0.063 0.000 0.472 59 L N -0.456 120.820 121.223 0.089 0.000 2.947 59 L HA 0.426 4.792 4.340 0.042 0.000 0.267 59 L C -1.316 175.541 176.870 -0.022 0.000 1.004 59 L CA -0.366 54.493 54.840 0.032 0.000 0.937 59 L CB 2.928 44.982 42.059 -0.009 0.000 1.496 59 L HN -0.468 7.852 8.230 0.151 0.000 0.409 60 T N -0.329 114.189 114.554 -0.060 0.000 3.155 60 T HA 0.306 4.471 4.350 -0.309 0.000 0.384 60 T C -0.405 174.170 174.700 -0.209 0.000 1.351 60 T CA -0.991 61.000 62.100 -0.182 0.000 1.198 60 T CB -0.498 68.307 68.868 -0.106 0.000 1.106 60 T HN 0.072 8.300 8.240 -0.019 0.000 0.564 61 Y N 4.059 124.203 120.300 -0.261 0.000 2.377 61 Y HA -0.030 4.537 4.550 -0.174 -0.122 0.330 61 Y C -2.072 173.752 175.900 -0.126 0.000 1.108 61 Y CA -1.920 56.033 58.100 -0.245 0.000 1.308 61 Y CB 0.238 38.433 38.460 -0.442 0.000 1.216 61 Y HN 0.042 8.094 8.280 -0.380 0.000 0.518 62 Y N 6.621 126.853 120.300 -0.112 0.000 2.376 62 Y HA 0.291 4.716 4.550 -0.208 0.000 0.326 62 Y C -1.522 174.391 175.900 0.023 0.000 0.970 62 Y CA -0.998 57.037 58.100 -0.109 0.000 1.248 62 Y CB 1.835 40.227 38.460 -0.114 0.000 1.117 62 Y HN -0.291 7.967 8.280 0.141 0.107 0.476 63 c N 8.404 126.793 118.600 -0.352 0.000 2.534 63 c HA 0.835 5.645 4.570 -0.042 -0.265 0.385 63 c C -0.505 173.353 174.090 -0.385 0.000 1.264 63 c CA 0.187 56.408 56.329 -0.180 0.000 2.342 63 c CB -0.015 42.530 42.510 0.058 0.000 2.564 63 c HN 0.255 8.295 8.230 -0.315 0.000 0.603 64 c N 2.410 120.933 118.600 -0.128 0.000 3.323 64 c HA 0.193 4.672 4.570 -0.152 0.000 0.324 64 c C -1.918 172.145 174.090 -0.044 0.000 1.428 64 c CA -0.914 55.357 56.329 -0.097 0.000 1.368 64 c CB 3.871 46.372 42.510 -0.014 0.000 1.731 64 c HN 0.478 8.694 8.230 -0.022 0.000 0.455 65 K N 0.792 121.165 120.400 -0.045 0.000 3.012 65 K HA 0.223 4.515 4.320 -0.046 0.000 0.207 65 K C -1.747 174.839 176.600 -0.023 0.000 1.130 65 K CA -0.225 56.028 56.287 -0.057 0.000 1.021 65 K CB 0.847 33.272 32.500 -0.125 0.000 0.736 65 K HN 0.264 8.499 8.250 -0.025 0.000 0.448 66 K N -0.035 120.367 120.400 0.003 0.000 2.378 66 K HA 0.122 4.454 4.320 0.020 0.000 0.252 66 K C -1.630 174.988 176.600 0.030 0.000 0.931 66 K CA -1.229 55.076 56.287 0.030 0.000 0.794 66 K CB 2.360 34.904 32.500 0.074 0.000 1.181 66 K HN -0.413 7.837 8.250 -0.000 0.000 0.425 67 D N 4.316 124.731 120.400 0.025 0.000 2.503 67 D HA -0.274 4.422 4.640 -0.022 -0.069 0.280 67 D C -0.034 176.283 176.300 0.028 0.000 1.405 67 D CA 1.409 55.411 54.000 0.004 0.000 1.049 67 D CB -0.922 39.880 40.800 0.003 0.000 1.127 67 D HN 0.222 8.606 8.370 0.023 0.000 0.551 68 L N -2.117 119.099 121.223 -0.011 0.000 3.034 68 L HA -0.346 3.965 4.340 -0.049 0.000 0.710 68 L C -0.958 176.035 176.870 0.206 0.000 1.237 68 L CA 0.400 55.279 54.840 0.065 0.000 1.286 68 L CB -3.152 38.953 42.059 0.076 0.000 1.946 68 L HN -0.209 7.994 8.230 -0.045 0.000 0.918 69 c N 0.619 119.170 118.600 -0.082 0.000 3.255 69 c HA 0.213 4.411 4.570 -0.621 0.000 0.282 69 c C -0.743 172.859 174.090 -0.813 0.000 1.441 69 c CA -1.684 54.371 56.329 -0.457 0.000 1.785 69 c CB 0.100 42.553 42.510 -0.095 0.000 2.583 69 c HN -0.140 8.051 8.230 -0.066 0.000 0.615 70 N N -0.076 118.329 118.700 -0.491 0.000 2.236 70 N HA 0.018 4.619 4.740 -0.231 0.000 0.196 70 N C -0.704 174.661 175.510 -0.242 0.000 1.114 70 N CA -0.062 52.828 53.050 -0.266 0.000 0.859 70 N CB 0.886 39.362 38.487 -0.018 0.000 0.982 70 N HN -0.208 7.981 8.380 -0.222 0.058 0.493 71 F N -3.729 116.320 119.950 0.165 0.000 2.605 71 F HA -0.196 4.274 4.527 -0.095 0.000 0.299 71 F C 0.661 176.450 175.800 -0.019 0.000 1.272 71 F CA -0.563 57.432 58.000 -0.007 0.000 1.332 71 F CB -0.319 38.642 39.000 -0.065 0.000 1.215 71 F HN -0.781 6.811 8.300 -1.069 0.067 0.556 72 N N -1.138 117.735 118.700 0.288 0.000 3.303 72 N HA -0.128 4.686 4.740 0.123 0.000 0.304 72 N C -1.051 174.579 175.510 0.200 0.000 1.302 72 N CA -0.418 52.730 53.050 0.162 0.000 1.213 72 N CB -1.730 36.786 38.487 0.049 0.000 1.481 72 N HN 0.385 8.883 8.380 0.196 0.000 0.546 73 E N 0.307 120.745 120.200 0.397 0.000 4.071 73 E HA 0.039 4.445 4.350 0.092 0.000 0.230 73 E C -1.693 175.075 176.600 0.280 0.000 1.138 73 E CA 0.749 57.295 56.400 0.243 0.000 1.388 73 E CB 0.059 29.764 29.700 0.008 0.000 1.220 73 E HN -0.464 8.164 8.360 0.548 0.061 0.404 74 Q N -0.679 119.167 119.800 0.076 0.000 1.924 74 Q HA 0.151 4.425 4.340 -0.110 0.000 0.207 74 Q C -1.443 174.371 176.000 -0.310 0.000 0.831 74 Q CA 0.570 56.281 55.803 -0.153 0.000 0.940 74 Q CB 1.222 29.790 28.738 -0.283 0.000 1.263 74 Q HN 0.224 8.520 8.270 0.044 0.000 0.397 75 L N -0.710 120.419 121.223 -0.156 0.000 3.573 75 L HA 0.214 4.434 4.340 -0.201 0.000 0.335 75 L C -1.012 175.810 176.870 -0.080 0.000 1.321 75 L CA 0.328 55.081 54.840 -0.144 0.000 1.009 75 L CB 1.318 43.316 42.059 -0.101 0.000 1.417 75 L HN -0.359 7.824 8.230 -0.079 0.000 0.619 76 E N 2.303 122.464 120.200 -0.066 0.000 2.683 76 E HA 0.219 4.547 4.350 -0.036 0.000 0.224 76 E C -0.817 175.759 176.600 -0.040 0.000 1.046 76 E CA -0.400 55.975 56.400 -0.041 0.000 0.811 76 E CB -0.724 28.959 29.700 -0.028 0.000 1.296 76 E HN 0.096 8.412 8.360 -0.073 0.000 0.421 77 N N 0.000 118.676 118.700 -0.040 0.000 0.000 77 N HA 0.000 4.720 4.740 -0.033 0.000 0.000 77 N CA 0.000 53.031 53.050 -0.032 0.000 0.000 77 N CB 0.000 38.469 38.487 -0.031 0.000 0.000 77 N HN 0.000 8.355 8.380 -0.042 0.000 0.000