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 1hcp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKETRYCAVC NDYASGYHYG VWSCEGCKAF FKRSIQGHND YMCPATNQCT DATA SEQUENCE IDKNRRKSCQ ACRLRKCYEV GMMKG 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 4.466 4.480 -0.024 0.000 0.000 1 M C 0.000 176.275 176.300 -0.042 0.000 0.000 1 M CA 0.000 55.282 55.300 -0.031 0.000 0.000 1 M CB 0.000 32.581 32.600 -0.032 0.000 0.000 2 K N 1.192 121.555 120.400 -0.061 0.000 2.619 2 K HA 0.182 4.461 4.320 -0.068 0.000 0.251 2 K C -1.245 175.283 176.600 -0.121 0.000 0.987 2 K CA 0.248 56.481 56.287 -0.088 0.000 0.844 2 K CB 1.248 33.681 32.500 -0.111 0.000 1.237 2 K HN -0.210 8.004 8.250 -0.061 0.000 0.447 3 E N 3.498 123.633 120.200 -0.109 0.000 2.568 3 E HA -0.199 4.105 4.350 -0.076 0.000 0.262 3 E C 0.037 176.491 176.600 -0.244 0.000 0.961 3 E CA 0.409 56.736 56.400 -0.121 0.000 0.945 3 E CB 0.518 30.164 29.700 -0.090 0.000 0.924 3 E HN 0.096 8.407 8.360 -0.082 0.000 0.467 4 T N 7.735 122.155 114.554 -0.223 0.000 2.779 4 T HA -0.074 3.997 4.350 -0.466 0.000 0.296 4 T C -0.326 173.773 174.700 -1.001 0.000 0.938 4 T CA 0.774 62.620 62.100 -0.423 0.000 1.119 4 T CB 0.109 68.933 68.868 -0.072 0.000 0.891 4 T HN 0.216 8.399 8.240 -0.095 0.000 0.526 5 R N 4.480 124.304 120.500 -1.128 0.000 2.606 5 R HA 0.303 3.984 4.340 -1.098 0.000 0.249 5 R C -0.417 175.033 176.300 -1.418 0.000 1.127 5 R CA -1.802 53.591 56.100 -1.179 0.000 1.133 5 R CB 1.262 31.093 30.300 -0.781 0.000 1.243 5 R HN 0.317 7.986 8.270 -1.001 0.000 0.558 6 Y N -5.357 114.934 120.300 -0.015 0.000 2.840 6 Y HA 0.015 4.652 4.550 0.024 -0.073 0.324 6 Y C -1.102 174.845 175.900 0.079 0.000 1.378 6 Y CA -0.811 57.282 58.100 -0.012 0.000 1.077 6 Y CB 2.446 40.800 38.460 -0.177 0.000 1.361 6 Y HN -0.119 8.062 8.280 -0.164 0.000 0.459 7 C N 2.689 122.125 119.300 0.227 0.000 2.757 7 C HA -0.160 4.581 4.460 0.182 -0.172 0.394 7 C C 1.555 176.607 174.990 0.104 0.000 1.311 7 C CA -0.249 58.861 59.018 0.155 0.000 1.323 7 C CB -2.338 25.466 27.740 0.107 0.000 2.159 7 C HN 0.568 8.767 8.230 0.219 0.163 0.611 8 A N 8.269 131.153 122.820 0.107 0.000 2.148 8 A HA -0.271 4.099 4.320 0.083 0.000 0.222 8 A C -0.305 177.270 177.584 -0.015 0.000 1.161 8 A CA 2.711 54.780 52.037 0.054 0.000 0.662 8 A CB -0.422 18.597 19.000 0.031 0.000 0.799 8 A HN 0.116 8.354 8.150 0.145 -0.001 0.466 9 V N -6.877 113.015 119.914 -0.038 0.000 2.627 9 V HA -0.007 4.049 4.120 -0.106 0.000 0.239 9 V C 0.120 176.170 176.094 -0.074 0.000 1.077 9 V CA 1.102 63.348 62.300 -0.089 0.000 1.103 9 V CB 1.186 32.928 31.823 -0.135 0.000 0.802 9 V HN -0.404 7.705 8.190 -0.007 0.076 0.482 10 C N -6.257 113.012 119.300 -0.052 0.000 2.777 10 C HA 0.294 4.716 4.460 -0.062 0.000 0.229 10 C C -2.233 172.734 174.990 -0.038 0.000 1.210 10 C CA -1.404 57.578 59.018 -0.060 0.000 0.959 10 C CB -1.552 26.126 27.740 -0.103 0.000 1.835 10 C HN 0.220 8.434 8.230 -0.028 0.000 0.690 11 N N 0.803 119.492 118.700 -0.018 0.000 2.640 11 N HA 0.081 4.807 4.740 -0.024 0.000 0.340 11 N C -2.302 173.190 175.510 -0.030 0.000 1.155 11 N CA 1.228 54.273 53.050 -0.009 0.000 1.690 11 N CB 1.094 39.600 38.487 0.031 0.000 0.741 11 N HN -0.538 7.837 8.380 -0.008 0.000 1.523 12 D N -3.221 117.185 120.400 0.011 0.000 3.485 12 D HA 0.114 4.632 4.640 -0.203 0.000 0.358 12 D C -1.655 174.697 176.300 0.087 0.000 1.487 12 D CA -0.417 53.536 54.000 -0.078 0.000 0.922 12 D CB 1.055 41.802 40.800 -0.087 0.000 1.479 12 D HN -0.635 7.775 8.370 0.067 0.000 0.567 13 Y N -0.964 119.490 120.300 0.257 0.000 2.759 13 Y HA -0.273 4.481 4.550 0.340 0.000 0.397 13 Y C -0.012 176.010 175.900 0.205 0.000 1.338 13 Y CA 1.003 59.261 58.100 0.265 0.000 1.731 13 Y CB -1.437 37.132 38.460 0.181 0.000 1.189 13 Y HN 0.178 8.094 8.280 -0.607 0.000 0.495 14 A N 4.036 127.059 122.820 0.337 0.000 2.483 14 A HA -0.153 4.350 4.320 0.304 0.000 0.238 14 A C 0.202 177.999 177.584 0.355 0.000 1.070 14 A CA 0.115 52.356 52.037 0.340 0.000 0.770 14 A CB 0.924 20.151 19.000 0.379 0.000 1.008 14 A HN -0.026 8.306 8.150 0.304 0.000 0.497 15 S N 1.681 117.598 115.700 0.361 0.000 2.442 15 S HA -0.252 4.373 4.470 0.258 0.000 0.236 15 S C 0.373 175.197 174.600 0.373 0.000 1.007 15 S CA 1.742 60.140 58.200 0.330 0.000 0.965 15 S CB 0.524 63.901 63.200 0.296 0.000 0.773 15 S HN 0.455 8.987 8.310 0.369 0.000 0.504 16 G N -1.384 107.636 108.800 0.366 0.000 2.356 16 G HA2 -0.171 4.126 3.960 0.561 0.000 0.288 16 G HA3 -0.171 3.927 3.960 0.230 0.000 0.288 16 G C -3.133 171.485 174.900 -0.469 0.000 1.302 16 G CA -0.471 44.763 45.100 0.224 0.000 0.887 16 G HN -1.052 7.425 8.290 0.387 0.045 0.521 17 Y N -1.014 118.855 120.300 -0.719 0.000 2.359 17 Y HA 0.160 4.350 4.550 -0.928 -0.196 0.330 17 Y C 0.359 175.799 175.900 -0.766 0.000 1.143 17 Y CA 0.548 58.115 58.100 -0.888 0.000 1.318 17 Y CB 0.562 38.555 38.460 -0.778 0.000 1.234 17 Y HN 0.117 8.295 8.280 -0.170 0.000 0.522 18 H N 3.773 122.672 119.070 -0.285 0.000 2.276 18 H HA 0.091 4.504 4.556 -0.238 0.000 0.199 18 H C 0.618 175.625 175.328 -0.534 0.000 0.867 18 H CA 0.866 56.711 56.048 -0.338 0.000 0.948 18 H CB 1.770 31.334 29.762 -0.331 0.000 1.251 18 H HN 0.235 8.065 8.280 -0.750 0.000 0.388 19 Y N -1.183 119.035 120.300 -0.137 0.000 2.389 19 Y HA 0.077 4.723 4.550 0.009 -0.091 0.292 19 Y C 0.409 176.155 175.900 -0.257 0.000 1.117 19 Y CA 0.772 58.809 58.100 -0.106 0.000 1.195 19 Y CB 1.863 40.284 38.460 -0.066 0.000 1.076 19 Y HN -0.798 7.394 8.280 -0.147 0.000 0.548 20 G N -3.906 104.588 108.800 -0.511 0.000 2.731 20 G HA2 -0.113 3.432 3.960 -0.692 0.000 0.219 20 G HA3 -0.113 3.693 3.960 -0.256 0.000 0.219 20 G C -1.627 172.523 174.900 -1.249 0.000 0.989 20 G CA -0.226 44.452 45.100 -0.704 0.000 0.871 20 G HN -0.119 7.756 8.290 -0.691 0.000 0.591 21 V N -6.145 112.891 119.914 -1.463 0.000 3.087 21 V HA 0.391 4.136 4.120 -0.624 0.000 0.306 21 V C -1.273 174.382 176.094 -0.732 0.000 1.187 21 V CA -4.278 57.496 62.300 -0.877 0.000 0.999 21 V CB 2.167 33.824 31.823 -0.277 0.000 1.049 21 V HN -0.784 6.701 8.190 -1.175 0.000 0.431 22 W N 2.306 123.615 121.300 0.015 0.000 1.839 22 W HA 0.041 4.891 4.660 0.090 -0.136 0.489 22 W C -0.476 176.057 176.519 0.025 0.000 0.789 22 W CA -0.551 56.838 57.345 0.074 0.000 1.900 22 W CB -1.798 27.714 29.460 0.085 0.000 1.773 22 W HN 0.621 8.892 8.180 0.152 0.000 0.251 23 S N 0.870 116.643 115.700 0.121 0.000 2.687 23 S HA 0.422 4.987 4.470 0.158 0.000 0.283 23 S C 0.135 174.938 174.600 0.338 0.000 1.170 23 S CA -1.429 56.895 58.200 0.208 0.000 1.008 23 S CB 2.553 65.886 63.200 0.220 0.000 1.026 23 S HN 0.058 8.294 8.310 -0.071 0.031 0.541 24 C N -0.974 118.478 119.300 0.253 0.000 2.950 24 C HA -0.136 4.466 4.460 0.235 0.000 0.268 24 C C 0.625 175.764 174.990 0.248 0.000 1.447 24 C CA 0.686 59.843 59.018 0.233 0.000 1.952 24 C CB 0.592 28.417 27.740 0.142 0.000 2.092 24 C HN 0.528 8.863 8.230 0.173 0.000 0.673 25 E N 0.020 120.313 120.200 0.155 0.000 2.176 25 E HA -0.018 4.327 4.350 -0.008 0.000 0.194 25 E C 2.503 179.150 176.600 0.078 0.000 0.947 25 E CA 1.707 58.151 56.400 0.074 0.000 0.960 25 E CB 0.621 30.363 29.700 0.070 0.000 1.002 25 E HN 0.311 8.756 8.360 0.142 0.000 0.479 26 G N 0.852 109.702 108.800 0.084 0.000 2.454 26 G HA2 -0.203 3.806 3.960 0.082 0.000 0.214 26 G HA3 -0.203 3.801 3.960 0.075 0.000 0.214 26 G C 1.607 176.582 174.900 0.124 0.000 1.217 26 G CA 1.959 47.112 45.100 0.088 0.000 0.799 26 G HN 0.109 8.448 8.290 0.083 0.000 0.538 27 C N 0.586 119.948 119.300 0.103 0.000 2.401 27 C HA -0.216 4.312 4.460 0.112 0.000 0.286 27 C C 2.311 177.417 174.990 0.193 0.000 1.332 27 C CA 0.812 59.892 59.018 0.102 0.000 1.795 27 C CB -1.193 26.554 27.740 0.010 0.000 1.922 27 C HN 0.163 8.441 8.230 0.080 0.000 0.520 28 K N 1.377 121.899 120.400 0.203 0.000 2.097 28 K HA -0.317 4.157 4.320 0.256 0.000 0.205 28 K C 1.665 178.484 176.600 0.367 0.000 1.050 28 K CA 2.825 59.298 56.287 0.311 0.000 0.938 28 K CB -0.669 32.040 32.500 0.348 0.000 0.718 28 K HN 0.184 8.396 8.250 0.167 0.138 0.442 29 A N 0.605 123.579 122.820 0.257 0.000 1.902 29 A HA -0.253 4.187 4.320 0.200 0.000 0.217 29 A C 1.589 179.299 177.584 0.210 0.000 1.181 29 A CA 2.763 54.922 52.037 0.203 0.000 0.623 29 A CB -0.831 18.246 19.000 0.129 0.000 0.818 29 A HN 0.117 8.260 8.150 0.203 0.129 0.443 30 F N 0.120 120.128 119.950 0.097 0.000 2.087 30 F HA -0.479 4.086 4.527 0.064 0.000 0.299 30 F C 1.168 177.024 175.800 0.094 0.000 1.100 30 F CA 3.571 61.620 58.000 0.082 0.000 1.226 30 F CB -0.033 39.008 39.000 0.069 0.000 0.983 30 F HN -0.746 7.692 8.300 0.357 0.076 0.479 31 F N -1.133 118.971 119.950 0.257 0.000 2.161 31 F HA -0.542 4.001 4.527 0.027 0.000 0.300 31 F C 1.379 177.143 175.800 -0.059 0.000 1.089 31 F CA 2.708 60.719 58.000 0.020 0.000 1.282 31 F CB -0.064 38.828 39.000 -0.180 0.000 1.010 31 F HN -0.487 8.178 8.300 0.605 -0.002 0.485 32 K N -1.178 119.157 120.400 -0.108 0.000 2.097 32 K HA -0.291 3.886 4.320 -0.238 0.000 0.205 32 K C 2.020 178.493 176.600 -0.210 0.000 1.050 32 K CA 2.213 58.418 56.287 -0.137 0.000 0.938 32 K CB -0.299 32.249 32.500 0.080 0.000 0.718 32 K HN -0.684 7.529 8.250 0.150 0.127 0.442 33 R N -2.922 117.461 120.500 -0.194 0.000 2.275 33 R HA -0.053 4.202 4.340 -0.141 0.000 0.199 33 R C 1.509 177.648 176.300 -0.268 0.000 0.989 33 R CA 1.997 57.982 56.100 -0.192 0.000 1.016 33 R CB 0.406 30.613 30.300 -0.155 0.000 0.918 33 R HN -0.365 7.719 8.270 -0.153 0.095 0.473 34 S N -1.883 113.574 115.700 -0.405 0.000 2.540 34 S HA 0.024 4.294 4.470 -0.335 0.000 0.222 34 S C -0.158 174.209 174.600 -0.389 0.000 1.008 34 S CA -0.977 56.973 58.200 -0.417 0.000 0.939 34 S CB 0.468 63.358 63.200 -0.517 0.000 0.865 34 S HN -0.519 7.340 8.310 -0.449 0.182 0.499 35 I N 2.802 123.087 120.570 -0.476 0.000 3.392 35 I HA -0.394 3.607 4.170 -0.283 0.000 0.286 35 I C -0.491 175.616 176.117 -0.017 0.000 1.286 35 I CA 1.722 62.836 61.300 -0.309 0.000 1.359 35 I CB -0.664 37.129 38.000 -0.345 0.000 1.335 35 I HN -0.423 7.453 8.210 -0.558 0.000 0.602 36 Q N -2.732 117.156 119.800 0.146 0.000 3.236 36 Q HA -0.168 4.150 4.340 -0.036 0.000 0.025 36 Q C 0.230 176.272 176.000 0.070 0.000 1.711 36 Q CA 0.208 56.036 55.803 0.042 0.000 0.240 36 Q CB -0.054 28.688 28.738 0.005 0.000 0.585 36 Q HN 0.099 8.514 8.270 0.242 0.000 0.322 37 G N 0.861 109.631 108.800 -0.050 0.000 2.464 37 G HA2 -0.241 3.753 3.960 0.057 0.000 0.214 37 G HA3 -0.241 3.615 3.960 -0.173 0.000 0.214 37 G C -0.518 174.323 174.900 -0.098 0.000 1.218 37 G CA 0.425 45.478 45.100 -0.077 0.000 0.794 37 G HN 0.391 8.631 8.290 -0.084 0.000 0.542 38 H N 2.417 121.440 119.070 -0.079 0.000 3.212 38 H HA -0.155 4.370 4.556 -0.051 0.000 0.217 38 H C -0.940 174.316 175.328 -0.119 0.000 0.748 38 H CA 1.413 57.416 56.048 -0.075 0.000 1.387 38 H CB -0.500 29.223 29.762 -0.064 0.000 1.482 38 H HN -0.006 8.206 8.280 -0.113 0.000 0.480 39 N N 2.055 120.723 118.700 -0.053 0.000 2.928 39 N HA 0.001 4.723 4.740 -0.030 0.000 0.247 39 N C -1.565 173.986 175.510 0.068 0.000 1.141 39 N CA -0.370 52.620 53.050 -0.101 0.000 0.977 39 N CB 1.980 40.109 38.487 -0.596 0.000 1.663 39 N HN -0.512 7.837 8.380 -0.051 0.000 0.509 40 D N 0.195 120.708 120.400 0.187 0.000 2.494 40 D HA -0.092 4.628 4.640 0.133 0.000 0.249 40 D C -1.134 175.347 176.300 0.301 0.000 1.223 40 D CA 0.953 55.071 54.000 0.196 0.000 0.865 40 D CB -0.517 40.370 40.800 0.144 0.000 0.974 40 D HN 0.316 8.796 8.370 0.184 0.000 0.491 41 Y N -0.449 119.878 120.300 0.044 0.000 2.497 41 Y HA -0.120 4.469 4.550 0.065 0.000 0.334 41 Y C -0.634 175.299 175.900 0.054 0.000 1.199 41 Y CA -0.034 58.103 58.100 0.062 0.000 1.425 41 Y CB 0.781 39.293 38.460 0.086 0.000 1.291 41 Y HN -0.921 7.570 8.280 0.434 0.049 0.562 42 M N 0.788 120.473 119.600 0.141 0.000 2.484 42 M HA 0.153 4.697 4.480 0.107 0.000 0.292 42 M C -2.358 173.966 176.300 0.041 0.000 1.123 42 M CA -0.341 55.013 55.300 0.089 0.000 0.910 42 M CB 2.747 35.389 32.600 0.070 0.000 1.782 42 M HN -0.364 7.962 8.290 0.061 0.000 0.512 43 C N 4.651 123.973 119.300 0.037 0.000 2.401 43 C HA 0.562 5.021 4.460 -0.000 0.000 0.365 43 C C -1.044 173.951 174.990 0.008 0.000 1.250 43 C CA -2.838 56.187 59.018 0.013 0.000 2.131 43 C CB 1.528 29.276 27.740 0.014 0.000 2.445 43 C HN 0.620 8.879 8.230 0.048 0.000 0.550 44 P HA -0.090 4.332 4.420 0.002 0.000 0.274 44 P C -1.896 175.404 177.300 0.001 0.000 1.370 44 P CA 0.889 63.989 63.100 -0.001 0.000 0.760 44 P CB -0.933 30.764 31.700 -0.006 0.000 1.308 45 A N -5.495 117.328 122.820 0.004 0.000 2.011 45 A HA 0.107 4.430 4.320 0.004 0.000 0.170 45 A C -0.929 176.660 177.584 0.008 0.000 1.938 45 A CA 0.778 52.818 52.037 0.004 0.000 1.498 45 A CB 1.018 20.018 19.000 0.000 0.000 1.619 45 A HN -0.312 7.684 8.150 0.007 0.157 0.343 46 T N -2.081 112.480 114.554 0.012 0.000 6.478 46 T HA -0.363 4.000 4.350 0.022 0.000 0.314 46 T C -0.018 174.690 174.700 0.013 0.000 1.477 46 T CA 2.001 64.111 62.100 0.017 0.000 2.503 46 T CB -0.535 68.345 68.868 0.021 0.000 2.322 46 T HN 0.089 8.335 8.240 0.010 0.000 1.095 47 N N -0.628 118.077 118.700 0.008 0.000 2.284 47 N HA -0.086 4.658 4.740 0.007 0.000 0.210 47 N C -0.581 174.932 175.510 0.004 0.000 1.029 47 N CA 2.094 55.147 53.050 0.005 0.000 1.039 47 N CB 0.815 39.303 38.487 0.002 0.000 1.268 47 N HN 0.073 8.362 8.380 0.006 0.095 0.546 48 Q N -2.108 117.693 119.800 0.000 0.000 2.379 48 Q HA 0.120 4.460 4.340 -0.001 0.000 0.278 48 Q C -1.946 174.050 176.000 -0.007 0.000 1.068 48 Q CA -0.009 55.792 55.803 -0.002 0.000 0.816 48 Q CB 1.378 30.114 28.738 -0.003 0.000 1.387 48 Q HN -0.531 7.739 8.270 -0.001 0.000 0.413 49 C N 2.862 122.156 119.300 -0.011 0.000 3.244 49 C HA 0.153 4.602 4.460 -0.018 0.000 0.442 49 C C -1.290 173.686 174.990 -0.023 0.000 0.949 49 C CA -0.258 58.749 59.018 -0.017 0.000 1.132 49 C CB 1.856 29.584 27.740 -0.019 0.000 1.561 49 C HN 0.349 8.573 8.230 -0.009 0.000 0.639 50 T N 3.213 117.750 114.554 -0.028 0.000 2.817 50 T HA 0.211 4.542 4.350 -0.031 0.000 0.293 50 T C -0.872 173.801 174.700 -0.045 0.000 0.964 50 T CA -0.035 62.044 62.100 -0.034 0.000 1.085 50 T CB 0.553 69.401 68.868 -0.033 0.000 0.921 50 T HN -0.101 8.123 8.240 -0.026 0.000 0.502 51 I N 6.009 126.547 120.570 -0.054 0.000 2.428 51 I HA -0.006 4.118 4.170 -0.076 0.000 0.289 51 I C -0.338 175.734 176.117 -0.074 0.000 1.019 51 I CA -0.452 60.803 61.300 -0.074 0.000 1.351 51 I CB 0.945 38.889 38.000 -0.093 0.000 1.412 51 I HN 0.334 8.515 8.210 -0.049 0.000 0.513 52 D N 6.668 127.021 120.400 -0.078 0.000 2.467 52 D HA -0.015 4.585 4.640 -0.067 0.000 0.111 52 D C -0.619 175.640 176.300 -0.068 0.000 1.441 52 D CA -0.411 53.548 54.000 -0.068 0.000 1.444 52 D CB 0.653 41.419 40.800 -0.057 0.000 2.206 52 D HN 0.291 8.611 8.370 -0.084 0.000 0.202 53 K N 0.659 121.025 120.400 -0.058 0.000 2.443 53 K HA -0.202 4.095 4.320 -0.038 0.000 0.268 53 K C 0.049 176.608 176.600 -0.069 0.000 0.971 53 K CA 0.758 57.015 56.287 -0.051 0.000 0.902 53 K CB 0.268 32.742 32.500 -0.043 0.000 0.950 53 K HN 0.050 8.267 8.250 -0.054 0.000 0.525 54 N N -0.387 118.281 118.700 -0.054 0.000 2.308 54 N HA -0.201 4.475 4.740 -0.108 0.000 0.224 54 N C 1.853 177.320 175.510 -0.070 0.000 1.024 54 N CA 0.717 53.726 53.050 -0.068 0.000 1.118 54 N CB 0.334 38.805 38.487 -0.027 0.000 1.399 54 N HN 0.150 8.508 8.380 -0.036 0.000 0.594 55 R N -1.223 119.256 120.500 -0.035 0.000 4.037 55 R HA -0.319 4.014 4.340 -0.011 0.000 0.418 55 R C -1.139 175.151 176.300 -0.016 0.000 0.701 55 R CA 1.148 57.233 56.100 -0.025 0.000 1.660 55 R CB -1.300 28.978 30.300 -0.037 0.000 2.238 55 R HN 0.361 8.619 8.270 -0.020 0.000 0.429 56 R N -3.764 116.714 120.500 -0.037 0.000 3.358 56 R HA -0.384 3.912 4.340 -0.074 0.000 0.248 56 R C -0.454 175.868 176.300 0.036 0.000 0.981 56 R CA 1.248 57.359 56.100 0.018 0.000 0.662 56 R CB -2.207 28.174 30.300 0.136 0.000 1.037 56 R HN 0.156 8.189 8.270 -0.076 0.192 0.460 57 K N -3.708 116.682 120.400 -0.017 0.000 2.744 57 K HA 0.087 4.597 4.320 -0.011 -0.196 0.165 57 K C -1.801 174.776 176.600 -0.037 0.000 1.171 57 K CA -0.172 56.105 56.287 -0.017 0.000 1.150 57 K CB 0.552 33.048 32.500 -0.007 0.000 0.862 57 K HN -0.037 8.166 8.250 -0.048 0.018 0.460 58 S N -0.708 114.957 115.700 -0.058 0.000 3.571 58 S HA 0.053 4.496 4.470 -0.044 0.000 0.175 58 S C 0.391 174.949 174.600 -0.069 0.000 0.907 58 S CA 0.163 58.329 58.200 -0.058 0.000 1.087 58 S CB 0.783 63.949 63.200 -0.058 0.000 1.471 58 S HN -0.203 8.061 8.310 -0.076 0.000 0.877 59 C N 4.349 123.598 119.300 -0.085 0.000 3.093 59 C HA 0.123 4.551 4.460 -0.053 0.000 0.515 59 C C 0.526 175.445 174.990 -0.118 0.000 1.253 59 C CA 0.293 59.263 59.018 -0.080 0.000 1.476 59 C CB -3.607 24.089 27.740 -0.074 0.000 1.873 59 C HN 0.468 8.644 8.230 -0.091 0.000 0.632 60 Q N 2.557 122.286 119.800 -0.118 0.000 2.096 60 Q HA -0.445 3.687 4.340 -0.347 0.000 0.204 60 Q C 1.526 177.560 176.000 0.057 0.000 0.982 60 Q CA 3.680 59.414 55.803 -0.115 0.000 0.850 60 Q CB -0.243 28.449 28.738 -0.077 0.000 0.901 60 Q HN 0.159 8.256 8.270 -0.097 0.114 0.422 61 A N -1.533 121.323 122.820 0.060 0.000 1.898 61 A HA -0.290 4.333 4.320 0.504 0.000 0.216 61 A C 0.996 178.674 177.584 0.156 0.000 1.181 61 A CA 3.551 55.730 52.037 0.237 0.000 0.620 61 A CB -0.696 18.423 19.000 0.198 0.000 0.819 61 A HN 0.575 8.718 8.150 -0.012 0.000 0.442 62 C N -2.207 117.125 119.300 0.054 0.000 2.432 62 C HA -0.236 4.253 4.460 0.048 0.000 0.280 62 C C 2.227 177.208 174.990 -0.015 0.000 1.353 62 C CA 3.350 62.381 59.018 0.021 0.000 1.766 62 C CB -1.921 25.812 27.740 -0.012 0.000 1.924 62 C HN -0.071 8.173 8.230 0.023 0.000 0.509 63 R N 0.976 121.432 120.500 -0.073 0.000 2.062 63 R HA -0.353 3.885 4.340 -0.170 0.000 0.231 63 R C 1.892 178.164 176.300 -0.047 0.000 1.136 63 R CA 3.730 59.721 56.100 -0.181 0.000 0.948 63 R CB -0.141 29.833 30.300 -0.543 0.000 0.845 63 R HN -0.136 7.969 8.270 -0.078 0.118 0.430 64 L N 0.011 121.343 121.223 0.183 0.000 1.971 64 L HA -0.380 4.127 4.340 0.278 0.000 0.215 64 L C 1.792 178.600 176.870 -0.103 0.000 1.072 64 L CA 3.300 58.255 54.840 0.192 0.000 0.758 64 L CB -0.417 41.856 42.059 0.357 0.000 0.889 64 L HN 0.207 8.593 8.230 0.260 0.000 0.433 65 R N -2.254 118.286 120.500 0.066 0.000 2.113 65 R HA -0.475 4.049 4.340 0.307 0.000 0.244 65 R C 2.635 178.967 176.300 0.053 0.000 1.142 65 R CA 3.408 59.589 56.100 0.135 0.000 0.953 65 R CB -0.751 29.628 30.300 0.133 0.000 0.860 65 R HN 0.275 8.633 8.270 0.147 0.000 0.438 66 K N -0.719 119.675 120.400 -0.010 0.000 2.097 66 K HA -0.229 4.081 4.320 -0.017 0.000 0.206 66 K C 2.395 178.926 176.600 -0.115 0.000 1.049 66 K CA 2.996 59.254 56.287 -0.047 0.000 0.933 66 K CB -0.527 31.932 32.500 -0.069 0.000 0.717 66 K HN 0.084 8.143 8.250 -0.006 0.188 0.442 67 C N -0.111 119.063 119.300 -0.209 0.000 2.440 67 C HA -0.345 3.854 4.460 -0.435 0.000 0.278 67 C C 2.021 176.783 174.990 -0.379 0.000 1.295 67 C CA 5.205 63.949 59.018 -0.456 0.000 1.738 67 C CB -0.140 27.209 27.740 -0.652 0.000 1.987 67 C HN 0.442 8.336 8.230 -0.167 0.236 0.492 68 Y N -2.568 117.671 120.300 -0.102 0.000 2.373 68 Y HA -0.299 4.214 4.550 -0.061 0.000 0.293 68 Y C 2.222 178.087 175.900 -0.059 0.000 1.129 68 Y CA 1.105 59.181 58.100 -0.039 0.000 1.226 68 Y CB -0.951 37.542 38.460 0.055 0.000 1.000 68 Y HN 0.324 8.302 8.280 -0.175 0.198 0.549 69 E N -0.809 119.440 120.200 0.082 0.000 2.107 69 E HA -0.254 4.129 4.350 0.056 0.000 0.191 69 E C 2.324 178.920 176.600 -0.007 0.000 0.982 69 E CA 2.222 58.644 56.400 0.036 0.000 0.809 69 E CB -0.592 29.120 29.700 0.020 0.000 0.756 69 E HN -0.159 7.995 8.360 0.056 0.239 0.459 70 V N -1.404 118.472 119.914 -0.063 0.000 2.392 70 V HA -0.308 3.783 4.120 -0.048 0.000 0.249 70 V C 1.164 177.222 176.094 -0.060 0.000 1.059 70 V CA 2.528 64.778 62.300 -0.084 0.000 1.051 70 V CB 0.482 32.193 31.823 -0.187 0.000 0.658 70 V HN 0.076 7.989 8.190 -0.096 0.219 0.455 71 G N -2.292 106.474 108.800 -0.055 0.000 2.356 71 G HA2 -0.354 3.692 3.960 0.024 0.000 0.233 71 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.233 71 G C -0.998 173.881 174.900 -0.034 0.000 1.105 71 G CA -0.110 44.982 45.100 -0.012 0.000 0.861 71 G HN -0.613 7.508 8.290 -0.064 0.131 0.493 72 M N -1.890 117.656 119.600 -0.090 0.000 2.474 72 M HA 0.278 4.742 4.480 -0.027 0.000 0.238 72 M C -1.391 175.010 176.300 0.169 0.000 1.111 72 M CA -0.844 54.422 55.300 -0.056 0.000 1.025 72 M CB 1.735 34.079 32.600 -0.426 0.000 1.348 72 M HN -1.051 7.159 8.290 -0.133 0.000 0.579 73 M N -4.262 115.561 119.600 0.371 0.000 2.342 73 M HA 0.182 4.937 4.480 0.459 0.000 0.260 73 M C -0.072 176.559 176.300 0.551 0.000 1.023 73 M CA -0.073 55.475 55.300 0.415 0.000 0.919 73 M CB 2.372 35.098 32.600 0.211 0.000 2.048 73 M HN -0.290 8.288 8.290 0.480 0.000 0.479 74 K N 4.574 125.268 120.400 0.489 0.000 2.192 74 K HA -0.428 4.207 4.320 0.525 0.000 0.214 74 K C 0.529 177.253 176.600 0.207 0.000 1.046 74 K CA 2.489 58.987 56.287 0.352 0.000 0.937 74 K CB 0.113 32.673 32.500 0.101 0.000 0.734 74 K HN 0.571 9.064 8.250 0.405 0.000 0.473 75 G N 0.000 108.883 108.800 0.139 0.000 5.446 75 G HA2 0.000 nan 3.960 nan 0.000 0.244 75 G HA3 0.000 3.946 3.960 -0.024 0.000 0.244 75 G CA 0.000 45.120 45.100 0.033 0.000 0.502 75 G HN 0.000 8.361 8.290 0.165 0.028 0.925