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 1hrj_1_A DATA FIRST_RESID 1 DATA SEQUENCE SPYSSDTTPc cFAYIARPLP RAHIKEYFYT SGKcSNPAVV FVTRKNRQVc DATA SEQUENCE ANPEKKWVRE YINSLEMS 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 S HA 0.000 4.338 4.470 -0.221 0.000 0.327 1 S C 0.000 174.236 174.600 -0.607 0.000 1.055 1 S CA 0.000 57.995 58.200 -0.341 0.000 1.107 1 S CB 0.000 62.996 63.200 -0.339 0.000 0.593 2 P HA 0.001 4.261 4.420 -0.267 0.000 0.261 2 P C -1.109 176.032 177.300 -0.264 0.000 1.203 2 P CA -0.053 62.883 63.100 -0.273 0.000 0.767 2 P CB 0.183 31.813 31.700 -0.116 0.000 0.785 3 Y N 4.296 124.611 120.300 0.024 0.000 2.504 3 Y HA 0.109 4.673 4.550 0.023 0.000 0.351 3 Y C 0.562 176.474 175.900 0.021 0.000 0.988 3 Y CA -0.169 57.946 58.100 0.025 0.000 1.239 3 Y CB -0.580 37.901 38.460 0.034 0.000 1.128 3 Y HN 0.103 8.276 8.280 -0.179 0.000 0.525 4 S N 5.755 121.555 115.700 0.168 0.000 3.414 4 S HA 0.121 4.647 4.470 0.095 0.000 0.193 4 S C -0.544 174.107 174.600 0.086 0.000 0.825 4 S CA 0.034 58.293 58.200 0.098 0.000 0.837 4 S CB 0.982 64.217 63.200 0.058 0.000 0.940 4 S HN 0.149 8.645 8.310 0.171 -0.083 0.639 5 S N 0.761 116.505 115.700 0.073 0.000 2.252 5 S HA 0.178 4.678 4.470 0.051 0.000 0.187 5 S C -1.274 173.361 174.600 0.058 0.000 1.587 5 S CA -0.375 57.858 58.200 0.055 0.000 1.215 5 S CB -0.337 62.886 63.200 0.038 0.000 1.085 5 S HN -0.130 8.222 8.310 0.071 0.000 0.466 6 D N 2.723 123.163 120.400 0.067 0.000 3.236 6 D HA 0.029 4.696 4.640 0.045 0.000 0.325 6 D C -0.822 175.498 176.300 0.033 0.000 1.352 6 D CA -0.500 53.537 54.000 0.061 0.000 0.979 6 D CB 0.192 41.055 40.800 0.105 0.000 1.410 6 D HN -0.122 8.289 8.370 0.069 0.000 0.588 7 T N -1.310 113.258 114.554 0.023 0.000 2.788 7 T HA -0.004 4.338 4.350 -0.013 0.000 0.280 7 T C -0.818 173.842 174.700 -0.067 0.000 0.984 7 T CA -0.429 61.663 62.100 -0.014 0.000 0.972 7 T CB 0.702 69.561 68.868 -0.014 0.000 1.039 7 T HN -0.062 8.203 8.240 0.042 0.000 0.530 8 T N 2.658 117.162 114.554 -0.084 0.000 3.187 8 T HA 0.268 4.468 4.350 -0.249 0.000 0.328 8 T C -2.352 172.295 174.700 -0.089 0.000 0.951 8 T CA -1.599 60.417 62.100 -0.140 0.000 1.049 8 T CB 0.580 69.382 68.868 -0.111 0.000 1.015 8 T HN -0.031 8.176 8.240 -0.056 0.000 0.461 9 P HA -0.030 4.345 4.420 -0.076 0.000 0.258 9 P C -1.882 175.452 177.300 0.057 0.000 1.214 9 P CA 0.053 63.112 63.100 -0.068 0.000 0.872 9 P CB -0.704 30.871 31.700 -0.208 0.000 0.890 10 c N 0.658 119.279 118.600 0.036 0.000 3.235 10 c HA 0.165 4.778 4.570 0.072 0.000 0.351 10 c C -1.552 172.567 174.090 0.048 0.000 1.520 10 c CA -0.770 55.584 56.329 0.043 0.000 1.474 10 c CB 3.576 46.083 42.510 -0.004 0.000 2.019 10 c HN -0.125 8.110 8.230 0.008 0.000 0.446 11 c N -0.190 118.423 118.600 0.021 0.000 2.562 11 c HA 0.304 4.914 4.570 0.067 0.000 0.332 11 c C -1.992 172.104 174.090 0.010 0.000 1.201 11 c CA -1.295 55.055 56.329 0.034 0.000 1.803 11 c CB 1.942 44.472 42.510 0.033 0.000 2.328 11 c HN 0.665 8.882 8.230 -0.022 0.000 0.500 12 F N 4.150 124.015 119.950 -0.142 0.000 2.484 12 F HA 0.008 4.432 4.527 -0.171 0.000 0.268 12 F C -1.134 174.438 175.800 -0.380 0.000 0.965 12 F CA 0.754 58.638 58.000 -0.194 0.000 1.119 12 F CB 1.248 40.172 39.000 -0.125 0.000 1.153 12 F HN 0.118 8.493 8.300 0.124 0.000 0.689 13 A N -1.630 121.124 122.820 -0.109 0.000 2.325 13 A HA 0.122 3.927 4.320 -0.859 0.000 0.333 13 A C -1.518 175.838 177.584 -0.380 0.000 1.155 13 A CA -1.012 50.789 52.037 -0.393 0.000 0.814 13 A CB 1.446 20.474 19.000 0.048 0.000 1.206 13 A HN -0.485 7.808 8.150 0.239 0.000 0.482 14 Y N -1.733 118.604 120.300 0.061 0.000 2.320 14 Y HA -0.042 4.572 4.550 0.107 0.000 0.324 14 Y C 0.244 176.238 175.900 0.157 0.000 1.190 14 Y CA -1.263 56.897 58.100 0.101 0.000 1.215 14 Y CB 1.064 39.565 38.460 0.069 0.000 1.221 14 Y HN -0.113 7.747 8.280 -0.700 0.000 0.486 15 I N 1.871 122.658 120.570 0.361 0.000 2.683 15 I HA -0.151 4.150 4.170 0.218 0.000 0.286 15 I C 0.772 177.069 176.117 0.301 0.000 1.175 15 I CA 0.453 61.929 61.300 0.293 0.000 1.429 15 I CB 1.840 40.028 38.000 0.313 0.000 1.371 15 I HN -0.183 8.160 8.210 0.402 0.109 0.569 16 A N 10.753 133.696 122.820 0.204 0.000 3.118 16 A HA 0.222 4.677 4.320 0.225 0.000 0.256 16 A C -1.204 176.442 177.584 0.105 0.000 1.667 16 A CA 0.038 52.179 52.037 0.173 0.000 1.338 16 A CB -0.940 18.135 19.000 0.125 0.000 1.127 16 A HN 0.568 8.818 8.150 0.165 0.000 0.634 17 R N -0.261 120.290 120.500 0.085 0.000 4.828 17 R HA 0.089 4.342 4.340 -0.145 0.000 0.253 17 R C -3.374 172.658 176.300 -0.446 0.000 1.005 17 R CA -1.325 54.701 56.100 -0.123 0.000 1.405 17 R CB 2.348 32.603 30.300 -0.075 0.000 1.224 17 R HN -0.470 7.864 8.270 0.210 0.063 0.617 18 P HA -0.019 1.649 4.420 -4.585 0.000 0.257 18 P C -0.819 175.974 177.300 -0.844 0.000 1.227 18 P CA -0.288 61.548 63.100 -2.106 0.000 0.981 18 P CB -0.351 30.328 31.700 -1.703 0.000 1.044 19 L N 5.540 126.417 121.223 -0.577 0.000 2.615 19 L HA -0.113 4.079 4.340 -0.247 0.000 0.271 19 L C -1.521 175.079 176.870 -0.451 0.000 1.183 19 L CA -1.391 53.275 54.840 -0.290 0.000 0.933 19 L CB -1.141 40.836 42.059 -0.136 0.000 1.199 19 L HN -0.413 7.431 8.230 -0.643 0.000 0.487 20 P HA 0.014 3.931 4.420 -0.837 0.000 0.262 20 P C 0.584 177.431 177.300 -0.755 0.000 1.199 20 P CA -0.442 62.192 63.100 -0.777 0.000 0.763 20 P CB 0.577 31.707 31.700 -0.949 0.000 0.790 21 R N 4.580 124.506 120.500 -0.958 0.000 2.211 21 R HA -0.455 3.566 4.340 -0.532 0.000 0.240 21 R C 0.384 176.516 176.300 -0.279 0.000 1.144 21 R CA 2.917 58.666 56.100 -0.584 0.000 0.992 21 R CB -0.794 29.206 30.300 -0.499 0.000 0.869 21 R HN 0.420 7.866 8.270 -1.373 0.000 0.462 22 A N -4.171 118.487 122.820 -0.271 0.000 1.873 22 A HA -0.170 4.129 4.320 -0.035 0.000 0.215 22 A C 0.949 178.602 177.584 0.114 0.000 1.186 22 A CA 2.137 54.144 52.037 -0.050 0.000 0.616 22 A CB -0.409 18.590 19.000 -0.001 0.000 0.823 22 A HN -0.236 7.624 8.150 -0.410 0.044 0.442 23 H N -3.884 115.111 119.070 -0.124 0.000 2.529 23 H HA -0.077 4.448 4.556 -0.051 0.000 0.277 23 H C 0.359 175.658 175.328 -0.049 0.000 0.999 23 H CA 0.243 56.246 56.048 -0.076 0.000 1.256 23 H CB 0.326 30.041 29.762 -0.079 0.000 1.402 23 H HN -0.592 7.476 8.280 -0.218 0.081 0.566 24 I N -2.622 117.968 120.570 0.032 0.000 2.834 24 I HA -0.299 3.939 4.170 0.114 0.000 0.305 24 I C -1.354 174.825 176.117 0.104 0.000 1.008 24 I CA 0.953 62.288 61.300 0.059 0.000 1.273 24 I CB 0.728 38.696 38.000 -0.053 0.000 1.432 24 I HN -0.607 7.409 8.210 -0.072 0.151 0.557 25 K N 0.072 120.571 120.400 0.164 0.000 2.474 25 K HA 0.111 4.498 4.320 0.112 0.000 0.202 25 K C -0.543 176.171 176.600 0.190 0.000 1.248 25 K CA -0.519 55.854 56.287 0.143 0.000 0.946 25 K CB 2.681 35.248 32.500 0.113 0.000 1.102 25 K HN 0.118 8.398 8.250 0.212 0.098 0.541 26 E N -5.042 115.330 120.200 0.287 0.000 2.164 26 E HA 0.179 4.727 4.350 0.330 0.000 0.240 26 E C -2.623 174.288 176.600 0.518 0.000 1.335 26 E CA -1.133 55.442 56.400 0.292 0.000 0.935 26 E CB 1.355 31.106 29.700 0.084 0.000 1.711 26 E HN -0.626 7.933 8.360 0.333 0.000 0.510 27 Y N -4.952 115.507 120.300 0.266 0.000 2.474 27 Y HA 0.418 5.184 4.550 0.147 -0.128 0.326 27 Y C -2.520 173.463 175.900 0.138 0.000 1.160 27 Y CA -1.371 56.809 58.100 0.133 0.000 1.056 27 Y CB 2.826 41.227 38.460 -0.098 0.000 1.330 27 Y HN -0.072 8.023 8.280 -0.309 0.000 0.447 28 F N 4.568 124.551 119.950 0.056 0.000 2.500 28 F HA 0.445 4.954 4.527 -0.031 0.000 0.349 28 F C -1.825 174.040 175.800 0.108 0.000 1.127 28 F CA -1.684 56.334 58.000 0.030 0.000 0.998 28 F CB 3.304 42.304 39.000 -0.000 0.000 1.237 28 F HN 0.099 8.505 8.300 0.289 0.067 0.439 29 Y N 12.268 132.181 120.300 -0.645 0.000 2.620 29 Y HA 0.032 4.615 4.550 -0.296 -0.211 0.330 29 Y C -0.111 175.261 175.900 -0.880 0.000 1.186 29 Y CA -0.119 57.661 58.100 -0.533 0.000 1.467 29 Y CB 0.813 39.077 38.460 -0.327 0.000 1.262 29 Y HN 0.310 8.455 8.280 -0.223 0.000 0.550 30 T N 1.879 115.849 114.554 -0.974 0.000 2.701 30 T HA -0.393 3.965 4.350 0.014 0.000 0.354 30 T C 0.405 174.880 174.700 -0.374 0.000 1.085 30 T CA 0.987 62.780 62.100 -0.511 0.000 1.094 30 T CB 0.680 69.247 68.868 -0.501 0.000 1.010 30 T HN -0.350 7.306 8.240 -0.973 0.000 0.548 31 S N 1.818 117.493 115.700 -0.040 0.000 2.419 31 S HA -0.305 4.233 4.470 0.114 0.000 0.235 31 S C 0.937 175.574 174.600 0.062 0.000 1.019 31 S CA 2.046 60.268 58.200 0.036 0.000 0.982 31 S CB 0.280 63.452 63.200 -0.046 0.000 0.789 31 S HN -0.166 8.168 8.310 0.039 0.000 0.490 32 G N -0.538 108.257 108.800 -0.008 0.000 2.288 32 G HA2 -0.325 3.701 3.960 0.110 0.000 0.205 32 G HA3 -0.325 3.793 3.960 0.263 0.000 0.205 32 G C -1.431 173.500 174.900 0.051 0.000 1.071 32 G CA -0.114 45.062 45.100 0.125 0.000 0.788 32 G HN 0.033 8.203 8.290 -0.146 0.033 0.491 33 K N -3.499 116.897 120.400 -0.005 0.000 2.642 33 K HA 0.113 4.438 4.320 0.008 0.000 0.229 33 K C -1.711 174.878 176.600 -0.019 0.000 1.576 33 K CA 0.217 56.504 56.287 -0.000 0.000 0.768 33 K CB -0.615 31.893 32.500 0.014 0.000 1.363 33 K HN -0.036 8.186 8.250 -0.046 0.000 0.443 34 c N -2.920 115.662 118.600 -0.029 0.000 3.797 34 c HA 0.187 4.748 4.570 -0.015 0.000 0.321 34 c C -0.455 173.617 174.090 -0.031 0.000 2.729 34 c CA -1.784 54.529 56.329 -0.026 0.000 1.592 34 c CB -1.306 41.185 42.510 -0.032 0.000 3.301 34 c HN -0.065 8.144 8.230 -0.034 0.000 0.365 35 S N -0.457 115.226 115.700 -0.029 0.000 3.641 35 S HA -0.261 4.193 4.470 -0.026 0.000 0.346 35 S C -1.279 173.284 174.600 -0.062 0.000 1.074 35 S CA 1.142 59.321 58.200 -0.036 0.000 1.026 35 S CB -1.312 61.869 63.200 -0.031 0.000 0.908 35 S HN 0.468 8.765 8.310 -0.022 0.000 0.479 36 N N -2.625 116.038 118.700 -0.061 0.000 2.861 36 N HA 0.231 4.961 4.740 -0.016 0.000 0.203 36 N C -2.943 172.533 175.510 -0.057 0.000 1.339 36 N CA -0.781 52.232 53.050 -0.062 0.000 1.208 36 N CB 1.371 39.769 38.487 -0.149 0.000 1.579 36 N HN -0.093 8.238 8.380 -0.058 0.014 0.583 37 P HA 0.417 4.567 4.420 -0.450 0.000 0.269 37 P C -1.554 175.646 177.300 -0.168 0.000 1.209 37 P CA -0.440 62.527 63.100 -0.222 0.000 0.776 37 P CB 0.575 32.247 31.700 -0.046 0.000 0.876 38 A N 0.004 122.591 122.820 -0.388 0.000 2.696 38 A HA 0.313 4.637 4.320 -0.132 -0.084 0.296 38 A C -2.698 174.775 177.584 -0.186 0.000 1.043 38 A CA 0.395 52.334 52.037 -0.163 0.000 0.574 38 A CB 1.813 20.858 19.000 0.075 0.000 1.509 38 A HN -0.325 7.255 8.150 -0.950 0.000 0.670 39 V N -4.298 115.525 119.914 -0.151 0.000 2.569 39 V HA 0.497 4.571 4.120 -0.077 0.000 0.301 39 V C -2.010 173.954 176.094 -0.218 0.000 1.044 39 V CA -1.968 60.223 62.300 -0.182 0.000 0.874 39 V CB 2.829 34.434 31.823 -0.364 0.000 1.002 39 V HN 0.193 8.304 8.190 -0.131 0.000 0.424 40 V N 5.108 125.003 119.914 -0.031 0.000 2.288 40 V HA 0.473 4.722 4.120 0.065 -0.090 0.266 40 V C -0.561 175.630 176.094 0.161 0.000 1.048 40 V CA -2.441 59.910 62.300 0.087 0.000 0.842 40 V CB 0.325 32.264 31.823 0.193 0.000 1.064 40 V HN -0.051 8.077 8.190 0.052 0.094 0.472 41 F N 10.463 130.598 119.950 0.309 0.000 2.571 41 F HA -0.118 4.875 4.527 0.377 -0.239 0.390 41 F C 0.050 175.990 175.800 0.233 0.000 1.043 41 F CA -0.136 58.052 58.000 0.314 0.000 1.164 41 F CB -0.666 38.526 39.000 0.320 0.000 1.049 41 F HN 0.064 8.422 8.300 0.096 0.000 0.552 42 V N 4.103 124.255 119.914 0.396 0.000 2.276 42 V HA 0.235 4.657 4.120 0.213 -0.174 0.249 42 V C 0.797 177.027 176.094 0.227 0.000 1.160 42 V CA -1.730 60.717 62.300 0.245 0.000 1.042 42 V CB -1.602 30.322 31.823 0.168 0.000 1.224 42 V HN -0.132 8.182 8.190 0.430 0.134 0.496 43 T N 4.781 119.462 114.554 0.212 0.000 2.885 43 T HA 0.058 4.501 4.350 0.167 0.007 0.356 43 T C 1.133 175.898 174.700 0.108 0.000 1.137 43 T CA -0.590 61.606 62.100 0.160 0.000 1.014 43 T CB 1.441 70.398 68.868 0.148 0.000 1.410 43 T HN -0.430 7.944 8.240 0.224 0.000 0.532 44 R N -0.313 120.236 120.500 0.081 0.000 2.122 44 R HA -0.357 4.013 4.340 0.048 0.000 0.236 44 R C 2.165 178.492 176.300 0.044 0.000 1.129 44 R CA 2.676 58.806 56.100 0.049 0.000 0.925 44 R CB -1.195 29.116 30.300 0.019 0.000 0.850 44 R HN -0.049 8.272 8.270 0.086 0.000 0.431 45 K N -2.793 117.633 120.400 0.042 0.000 2.211 45 K HA -0.175 4.161 4.320 0.026 0.000 0.204 45 K C -0.390 176.239 176.600 0.048 0.000 1.047 45 K CA 1.148 57.458 56.287 0.037 0.000 0.935 45 K CB 0.084 32.606 32.500 0.036 0.000 0.728 45 K HN -0.033 8.244 8.250 0.044 0.000 0.452 46 N N -4.857 113.885 118.700 0.070 0.000 2.850 46 N HA -0.338 4.481 4.740 0.112 -0.012 0.249 46 N C -1.123 174.432 175.510 0.076 0.000 1.060 46 N CA 0.832 53.931 53.050 0.082 0.000 0.825 46 N CB -1.179 37.343 38.487 0.059 0.000 1.132 46 N HN -0.495 7.865 8.380 0.080 0.068 0.564 47 R N -1.185 119.360 120.500 0.075 0.000 2.585 47 R HA -0.164 4.204 4.340 0.046 0.000 0.275 47 R C -0.514 175.843 176.300 0.094 0.000 1.018 47 R CA 0.881 57.021 56.100 0.068 0.000 1.072 47 R CB 0.473 30.813 30.300 0.067 0.000 0.953 47 R HN -0.078 8.197 8.270 0.076 0.041 0.419 48 Q N 2.148 121.993 119.800 0.074 0.000 2.359 48 Q HA -0.210 4.207 4.340 0.129 0.000 0.249 48 Q C -0.914 175.168 176.000 0.136 0.000 1.181 48 Q CA 0.458 56.322 55.803 0.101 0.000 0.897 48 Q CB -0.222 28.546 28.738 0.049 0.000 1.424 48 Q HN 0.316 8.614 8.270 0.046 0.000 0.478 49 V N 2.805 122.835 119.914 0.193 0.000 2.348 49 V HA 0.120 4.349 4.120 0.182 0.000 0.270 49 V C -1.252 175.001 176.094 0.266 0.000 1.037 49 V CA -1.240 61.196 62.300 0.227 0.000 0.872 49 V CB 0.316 32.301 31.823 0.270 0.000 1.002 49 V HN -0.167 8.155 8.190 0.220 0.000 0.464 50 c N 6.606 125.337 118.600 0.219 0.000 2.705 50 c HA -0.137 4.643 4.570 0.158 -0.114 0.382 50 c C 0.360 174.647 174.090 0.329 0.000 1.322 50 c CA 1.023 57.483 56.329 0.217 0.000 2.290 50 c CB 0.655 43.273 42.510 0.180 0.000 2.650 50 c HN 0.784 9.125 8.230 0.184 0.000 0.695 51 A N 1.762 124.755 122.820 0.289 0.000 2.631 51 A HA 0.111 4.763 4.320 0.554 0.000 0.258 51 A C -2.059 175.576 177.584 0.086 0.000 1.027 51 A CA -0.950 51.330 52.037 0.404 0.000 1.015 51 A CB 1.513 20.944 19.000 0.717 0.000 1.206 51 A HN 0.123 8.382 8.150 0.181 0.000 0.556 52 N N -1.528 117.183 118.700 0.018 0.000 4.147 52 N HA -0.266 3.783 4.740 -1.152 0.000 0.320 52 N C -1.876 173.342 175.510 -0.487 0.000 2.196 52 N CA 0.622 53.304 53.050 -0.612 0.000 2.953 52 N CB 0.168 38.243 38.487 -0.687 0.000 0.303 52 N HN -0.759 7.819 8.380 0.331 0.000 0.729 53 P HA -0.024 4.235 4.420 -0.267 0.000 0.218 53 P C -0.571 176.524 177.300 -0.341 0.000 1.152 53 P CA 2.137 65.061 63.100 -0.293 0.000 0.826 53 P CB 0.410 32.029 31.700 -0.136 0.000 0.790 54 E N -3.431 116.549 120.200 -0.366 0.000 2.405 54 E HA 0.076 4.257 4.350 -0.282 0.000 0.214 54 E C -0.785 175.601 176.600 -0.356 0.000 1.101 54 E CA -1.136 55.077 56.400 -0.311 0.000 1.254 54 E CB -1.028 28.533 29.700 -0.232 0.000 1.240 54 E HN -0.337 7.851 8.360 -0.417 -0.078 0.439 55 K N -1.373 118.721 120.400 -0.510 0.000 2.469 55 K HA -0.043 4.089 4.320 -0.315 0.000 0.201 55 K C -0.152 176.050 176.600 -0.665 0.000 1.028 55 K CA -0.395 55.560 56.287 -0.553 0.000 1.170 55 K CB -0.032 32.039 32.500 -0.714 0.000 0.874 55 K HN -0.493 7.330 8.250 -0.590 0.073 0.507 56 K N -1.418 118.692 120.400 -0.482 0.000 10.479 56 K HA -0.559 3.606 4.320 -0.257 0.000 0.489 56 K C 1.078 177.423 176.600 -0.425 0.000 0.452 56 K CA 3.356 59.445 56.287 -0.330 0.000 1.755 56 K CB -1.902 30.512 32.500 -0.143 0.000 0.798 56 K HN 0.046 7.947 8.250 -0.416 0.100 1.199 57 W N -1.403 119.747 121.300 -0.250 0.000 2.321 57 W HA -0.322 4.075 4.660 -0.438 0.000 0.285 57 W C 1.059 177.130 176.519 -0.746 0.000 1.213 57 W CA 2.138 59.183 57.345 -0.500 0.000 1.205 57 W CB -0.607 28.571 29.460 -0.469 0.000 1.134 57 W HN -0.068 8.059 8.180 -0.087 0.000 0.549 58 V N -2.379 116.675 119.914 -1.434 0.000 2.255 58 V HA -0.477 3.184 4.120 -0.765 0.000 0.247 58 V C 2.051 177.928 176.094 -0.361 0.000 1.051 58 V CA 2.591 64.277 62.300 -1.023 0.000 1.018 58 V CB -0.824 30.356 31.823 -1.072 0.000 0.641 58 V HN -0.913 6.078 8.190 -1.928 0.042 0.445 59 R N -0.771 119.498 120.500 -0.386 0.000 2.115 59 R HA -0.337 3.848 4.340 -0.259 0.000 0.230 59 R C 2.537 178.766 176.300 -0.119 0.000 1.111 59 R CA 3.798 59.755 56.100 -0.239 0.000 0.976 59 R CB -0.665 29.504 30.300 -0.220 0.000 0.870 59 R HN -0.518 7.463 8.270 -0.480 0.000 0.445 60 E N -2.048 118.076 120.200 -0.126 0.000 2.204 60 E HA -0.254 4.123 4.350 0.044 0.000 0.195 60 E C 2.254 179.034 176.600 0.299 0.000 0.990 60 E CA 2.981 59.405 56.400 0.039 0.000 0.821 60 E CB -0.002 29.715 29.700 0.028 0.000 0.750 60 E HN -0.568 7.537 8.360 -0.240 0.111 0.477 61 Y N -2.051 118.329 120.300 0.133 0.000 2.436 61 Y HA -0.054 4.544 4.550 0.080 0.000 0.288 61 Y C 2.186 178.161 175.900 0.125 0.000 1.112 61 Y CA -0.528 57.653 58.100 0.135 0.000 1.220 61 Y CB -0.406 38.118 38.460 0.108 0.000 1.073 61 Y HN -0.518 7.633 8.280 0.050 0.159 0.552 62 I N 0.776 121.416 120.570 0.117 0.000 2.113 62 I HA -0.579 3.113 4.170 -0.797 0.000 0.238 62 I C 2.368 178.441 176.117 -0.072 0.000 1.070 62 I CA 3.866 64.907 61.300 -0.432 0.000 1.332 62 I CB -0.232 37.308 38.000 -0.766 0.000 1.044 62 I HN -0.105 8.065 8.210 0.096 0.097 0.402 63 N N -1.306 117.389 118.700 -0.008 0.000 2.142 63 N HA -0.264 4.523 4.740 0.078 0.000 0.186 63 N C 1.206 176.783 175.510 0.113 0.000 1.023 63 N CA 2.445 55.532 53.050 0.062 0.000 0.852 63 N CB -0.680 37.826 38.487 0.032 0.000 0.998 63 N HN -0.362 7.995 8.380 -0.039 0.000 0.424 64 S N -0.827 114.952 115.700 0.133 0.000 2.440 64 S HA -0.251 4.278 4.470 0.100 0.000 0.238 64 S C -0.389 174.296 174.600 0.142 0.000 1.010 64 S CA 2.317 60.594 58.200 0.128 0.000 0.972 64 S CB 0.453 63.739 63.200 0.142 0.000 0.774 64 S HN -0.655 7.741 8.310 0.144 0.000 0.501 65 L N -0.706 120.644 121.223 0.212 0.000 2.371 65 L HA -0.042 4.412 4.340 0.191 0.000 0.272 65 L C -0.733 176.275 176.870 0.231 0.000 1.124 65 L CA -0.001 54.995 54.840 0.261 0.000 0.816 65 L CB 0.692 43.032 42.059 0.469 0.000 1.129 65 L HN -0.730 7.470 8.230 0.228 0.167 0.448 66 E N 1.862 122.161 120.200 0.166 0.000 2.156 66 E HA 0.050 4.476 4.350 0.127 0.000 0.279 66 E C -0.538 176.126 176.600 0.107 0.000 0.965 66 E CA -1.065 55.408 56.400 0.123 0.000 0.789 66 E CB 1.603 31.353 29.700 0.084 0.000 1.098 66 E HN 0.102 8.551 8.360 0.147 0.000 0.397 67 M N 5.382 125.037 119.600 0.092 0.000 2.685 67 M HA -0.095 4.398 4.480 0.023 0.000 0.344 67 M C -0.006 176.317 176.300 0.038 0.000 1.754 67 M CA 0.204 55.532 55.300 0.047 0.000 1.263 67 M CB -0.607 32.016 32.600 0.038 0.000 2.042 67 M HN 0.416 8.767 8.290 0.101 0.000 0.459 68 S N 0.000 115.720 115.700 0.034 0.000 0.000 68 S HA 0.000 4.490 4.470 0.033 0.000 0.000 68 S CA 0.000 58.219 58.200 0.032 0.000 0.000 68 S CB 0.000 63.222 63.200 0.036 0.000 0.000 68 S HN 0.000 8.329 8.310 0.032 0.000 0.000