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_B 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 -0.220 0.000 0.327 1 S C 0.000 174.237 174.600 -0.606 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 -0.054 62.883 63.100 -0.273 0.000 0.767 2 P CB 0.182 31.813 31.700 -0.115 0.000 0.785 3 Y N 4.292 124.607 120.300 0.024 0.000 2.504 3 Y HA 0.109 4.673 4.550 0.023 0.000 0.351 3 Y C 0.563 176.476 175.900 0.021 0.000 0.988 3 Y CA -0.168 57.947 58.100 0.025 0.000 1.239 3 Y CB -0.576 37.904 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 5.758 121.559 115.700 0.167 0.000 3.414 4 S HA 0.121 4.648 4.470 0.094 0.000 0.193 4 S C -0.535 174.116 174.600 0.086 0.000 0.825 4 S CA 0.033 58.292 58.200 0.098 0.000 0.837 4 S CB 0.982 64.216 63.200 0.058 0.000 0.940 4 S HN 0.150 8.646 8.310 0.171 -0.083 0.639 5 S N 0.758 116.502 115.700 0.073 0.000 2.252 5 S HA 0.178 4.678 4.470 0.050 0.000 0.187 5 S C -1.276 173.359 174.600 0.058 0.000 1.587 5 S CA -0.372 57.860 58.200 0.054 0.000 1.215 5 S CB -0.341 62.882 63.200 0.037 0.000 1.085 5 S HN -0.128 8.225 8.310 0.071 0.000 0.466 6 D N 2.674 123.114 120.400 0.067 0.000 3.236 6 D HA 0.032 4.699 4.640 0.045 0.000 0.325 6 D C -0.821 175.499 176.300 0.033 0.000 1.352 6 D CA -0.512 53.525 54.000 0.061 0.000 0.979 6 D CB 0.200 41.063 40.800 0.105 0.000 1.410 6 D HN -0.132 8.280 8.370 0.070 0.000 0.588 7 T N -1.325 113.243 114.554 0.023 0.000 2.754 7 T HA -0.008 4.334 4.350 -0.013 0.000 0.286 7 T C -0.812 173.848 174.700 -0.068 0.000 0.997 7 T CA -0.414 61.677 62.100 -0.015 0.000 0.982 7 T CB 0.700 69.559 68.868 -0.015 0.000 1.027 7 T HN -0.063 8.202 8.240 0.042 0.000 0.529 8 T N 2.680 117.183 114.554 -0.084 0.000 3.187 8 T HA 0.268 4.468 4.350 -0.250 0.000 0.328 8 T C -2.349 172.297 174.700 -0.091 0.000 0.951 8 T CA -1.608 60.407 62.100 -0.141 0.000 1.049 8 T CB 0.577 69.379 68.868 -0.112 0.000 1.015 8 T HN -0.031 8.175 8.240 -0.056 0.000 0.461 9 P HA -0.028 4.346 4.420 -0.077 0.000 0.258 9 P C -1.883 175.449 177.300 0.053 0.000 1.214 9 P CA 0.050 63.108 63.100 -0.070 0.000 0.872 9 P CB -0.696 30.878 31.700 -0.210 0.000 0.890 10 c N 0.660 119.280 118.600 0.033 0.000 3.235 10 c HA 0.164 4.775 4.570 0.068 0.000 0.351 10 c C -1.552 172.566 174.090 0.047 0.000 1.520 10 c CA -0.770 55.583 56.329 0.040 0.000 1.474 10 c CB 3.573 46.080 42.510 -0.005 0.000 2.019 10 c HN -0.123 8.110 8.230 0.006 0.000 0.446 11 c N -0.178 118.434 118.600 0.020 0.000 2.562 11 c HA 0.303 4.913 4.570 0.067 0.000 0.332 11 c C -1.988 172.109 174.090 0.011 0.000 1.201 11 c CA -1.298 55.051 56.329 0.034 0.000 1.803 11 c CB 1.947 44.478 42.510 0.034 0.000 2.328 11 c HN 0.666 8.882 8.230 -0.022 0.000 0.500 12 F N 4.142 124.007 119.950 -0.142 0.000 2.484 12 F HA 0.008 4.432 4.527 -0.170 0.000 0.268 12 F C -1.136 174.437 175.800 -0.379 0.000 0.965 12 F CA 0.754 58.638 58.000 -0.193 0.000 1.119 12 F CB 1.251 40.176 39.000 -0.125 0.000 1.153 12 F HN 0.120 8.495 8.300 0.125 0.000 0.689 13 A N -1.525 121.229 122.820 -0.110 0.000 2.325 13 A HA 0.171 3.976 4.320 -0.859 0.000 0.333 13 A C -1.929 175.427 177.584 -0.381 0.000 1.155 13 A CA -0.974 50.827 52.037 -0.394 0.000 0.814 13 A CB 1.791 20.819 19.000 0.047 0.000 1.206 13 A HN -0.461 7.832 8.150 0.237 0.000 0.482 14 Y N -2.192 118.145 120.300 0.061 0.000 2.320 14 Y HA -0.015 4.599 4.550 0.107 0.000 0.324 14 Y C 0.198 176.192 175.900 0.158 0.000 1.190 14 Y CA -1.578 56.583 58.100 0.101 0.000 1.215 14 Y CB 0.818 39.320 38.460 0.070 0.000 1.221 14 Y HN -0.124 7.737 8.280 -0.699 0.000 0.486 15 I N 1.868 122.654 120.570 0.361 0.000 2.683 15 I HA -0.152 4.148 4.170 0.218 0.000 0.286 15 I C 0.763 177.060 176.117 0.301 0.000 1.175 15 I CA 0.454 61.929 61.300 0.293 0.000 1.429 15 I CB 1.837 40.025 38.000 0.313 0.000 1.371 15 I HN -0.181 8.155 8.210 0.402 0.116 0.569 16 A N 10.746 133.688 122.820 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 0.104 0.000 1.667 16 A CA 0.039 52.180 52.037 0.173 0.000 1.338 16 A CB -0.941 18.134 19.000 0.125 0.000 1.127 16 A HN 0.569 8.818 8.150 0.165 0.000 0.634 17 R N -0.256 120.294 120.500 0.084 0.000 4.828 17 R HA 0.089 4.341 4.340 -0.147 0.000 0.253 17 R C -3.374 172.656 176.300 -0.450 0.000 1.005 17 R CA -1.323 54.702 56.100 -0.125 0.000 1.405 17 R CB 2.342 32.596 30.300 -0.076 0.000 1.224 17 R HN -0.468 7.865 8.270 0.209 0.063 0.617 18 P HA -0.020 1.638 4.420 -4.603 0.000 0.257 18 P C -0.822 175.971 177.300 -0.845 0.000 1.227 18 P CA -0.281 61.553 63.100 -2.111 0.000 0.981 18 P CB -0.362 30.321 31.700 -1.696 0.000 1.044 19 L N 5.524 126.401 121.223 -0.577 0.000 2.615 19 L HA -0.112 4.080 4.340 -0.247 0.000 0.271 19 L C -1.516 175.084 176.870 -0.449 0.000 1.183 19 L CA -1.400 53.267 54.840 -0.289 0.000 0.933 19 L CB -1.144 40.835 42.059 -0.132 0.000 1.199 19 L HN -0.417 7.427 8.230 -0.642 0.000 0.487 20 P HA 0.014 3.932 4.420 -0.837 0.000 0.262 20 P C 0.585 177.432 177.300 -0.754 0.000 1.199 20 P CA -0.446 62.187 63.100 -0.777 0.000 0.763 20 P CB 0.578 31.709 31.700 -0.949 0.000 0.790 21 R N 4.580 124.504 120.500 -0.959 0.000 2.211 21 R HA -0.455 3.566 4.340 -0.531 0.000 0.240 21 R C 0.385 176.517 176.300 -0.279 0.000 1.144 21 R CA 2.918 58.668 56.100 -0.584 0.000 0.992 21 R CB -0.797 29.202 30.300 -0.500 0.000 0.869 21 R HN 0.420 7.866 8.270 -1.374 0.000 0.462 22 A N -4.174 118.484 122.820 -0.270 0.000 1.873 22 A HA -0.170 4.129 4.320 -0.035 0.000 0.215 22 A C 0.950 178.602 177.584 0.115 0.000 1.186 22 A CA 2.137 54.144 52.037 -0.050 0.000 0.616 22 A CB -0.407 18.593 19.000 -0.001 0.000 0.823 22 A HN -0.236 7.624 8.150 -0.409 0.044 0.442 23 H N -3.898 115.098 119.070 -0.124 0.000 2.529 23 H HA -0.074 4.451 4.556 -0.051 0.000 0.277 23 H C 0.358 175.657 175.328 -0.048 0.000 0.999 23 H CA 0.232 56.235 56.048 -0.075 0.000 1.256 23 H CB 0.319 30.034 29.762 -0.079 0.000 1.402 23 H HN -0.592 7.478 8.280 -0.216 0.081 0.566 24 I N -2.599 117.991 120.570 0.033 0.000 2.834 24 I HA -0.306 3.932 4.170 0.113 0.000 0.305 24 I C -1.324 174.855 176.117 0.105 0.000 1.008 24 I CA 0.955 62.291 61.300 0.060 0.000 1.273 24 I CB 0.731 38.701 38.000 -0.050 0.000 1.432 24 I HN -0.614 7.402 8.210 -0.071 0.151 0.557 25 K N -0.128 120.371 120.400 0.164 0.000 2.436 25 K HA 0.114 4.501 4.320 0.112 0.000 0.198 25 K C -0.511 176.203 176.600 0.190 0.000 1.174 25 K CA -0.415 55.958 56.287 0.143 0.000 0.951 25 K CB 2.715 35.283 32.500 0.113 0.000 1.040 25 K HN 0.173 8.450 8.250 0.213 0.101 0.536 26 E N -4.813 115.558 120.200 0.285 0.000 2.164 26 E HA 0.177 4.720 4.350 0.322 0.000 0.240 26 E C -2.268 174.640 176.600 0.514 0.000 1.335 26 E CA -1.260 55.313 56.400 0.289 0.000 0.935 26 E CB 1.297 31.048 29.700 0.085 0.000 1.711 26 E HN -0.614 7.944 8.360 0.330 0.000 0.510 27 Y N -4.739 115.720 120.300 0.265 0.000 2.521 27 Y HA 0.397 5.181 4.550 0.150 -0.144 0.328 27 Y C -2.470 173.513 175.900 0.137 0.000 1.151 27 Y CA -1.392 56.789 58.100 0.134 0.000 1.054 27 Y CB 2.935 41.337 38.460 -0.095 0.000 1.338 27 Y HN -0.083 8.008 8.280 -0.315 0.000 0.453 28 F N 4.495 124.478 119.950 0.054 0.000 2.513 28 F HA 0.435 4.942 4.527 -0.032 0.000 0.358 28 F C -1.763 174.098 175.800 0.103 0.000 1.118 28 F CA -1.715 56.301 58.000 0.028 0.000 1.037 28 F CB 3.230 42.229 39.000 -0.002 0.000 1.276 28 F HN 0.090 8.493 8.300 0.284 0.067 0.446 29 Y N 12.343 132.260 120.300 -0.638 0.000 2.620 29 Y HA 0.019 4.616 4.550 -0.296 -0.225 0.330 29 Y C -0.056 175.319 175.900 -0.874 0.000 1.186 29 Y CA -0.022 57.760 58.100 -0.531 0.000 1.467 29 Y CB 0.768 39.031 38.460 -0.329 0.000 1.262 29 Y HN 0.313 8.463 8.280 -0.217 0.000 0.550 30 T N 1.923 115.875 114.554 -1.003 0.000 2.701 30 T HA -0.387 3.965 4.350 0.004 0.000 0.354 30 T C 0.383 174.849 174.700 -0.390 0.000 1.085 30 T CA 0.957 62.742 62.100 -0.526 0.000 1.094 30 T CB 0.686 69.251 68.868 -0.507 0.000 1.010 30 T HN -0.352 7.281 8.240 -1.012 0.000 0.548 31 S N 1.744 117.416 115.700 -0.048 0.000 2.419 31 S HA -0.304 4.232 4.470 0.110 0.000 0.235 31 S C 0.939 175.574 174.600 0.058 0.000 1.019 31 S CA 2.052 60.271 58.200 0.032 0.000 0.982 31 S CB 0.281 63.452 63.200 -0.048 0.000 0.789 31 S HN -0.168 8.162 8.310 0.034 0.000 0.490 32 G N -0.533 108.260 108.800 -0.012 0.000 2.288 32 G HA2 -0.325 3.704 3.960 0.115 0.000 0.205 32 G HA3 -0.325 3.794 3.960 0.265 0.000 0.205 32 G C -1.429 173.502 174.900 0.053 0.000 1.071 32 G CA -0.114 45.062 45.100 0.126 0.000 0.788 32 G HN 0.033 8.201 8.290 -0.150 0.032 0.491 33 K N -3.501 116.896 120.400 -0.005 0.000 2.642 33 K HA 0.113 4.439 4.320 0.009 0.000 0.229 33 K C -1.708 174.881 176.600 -0.018 0.000 1.576 33 K CA 0.219 56.506 56.287 0.000 0.000 0.768 33 K CB -0.616 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 -2.917 115.666 118.600 -0.028 0.000 3.797 34 c HA 0.187 4.749 4.570 -0.014 0.000 0.321 34 c C -0.454 173.619 174.090 -0.029 0.000 2.729 34 c CA -1.784 54.530 56.329 -0.025 0.000 1.592 34 c CB -1.305 41.187 42.510 -0.032 0.000 3.301 34 c HN -0.064 8.146 8.230 -0.032 0.000 0.365 35 S N -0.452 115.231 115.700 -0.028 0.000 3.641 35 S HA -0.261 4.194 4.470 -0.025 0.000 0.346 35 S C -1.278 173.286 174.600 -0.060 0.000 1.074 35 S CA 1.141 59.320 58.200 -0.035 0.000 1.026 35 S CB -1.310 61.871 63.200 -0.030 0.000 0.908 35 S HN 0.467 8.765 8.310 -0.020 0.000 0.479 36 N N -2.618 116.046 118.700 -0.059 0.000 2.861 36 N HA 0.232 4.964 4.740 -0.013 0.000 0.203 36 N C -2.942 172.536 175.510 -0.053 0.000 1.339 36 N CA -0.782 52.233 53.050 -0.059 0.000 1.208 36 N CB 1.370 39.769 38.487 -0.146 0.000 1.579 36 N HN -0.093 8.240 8.380 -0.056 0.014 0.583 37 P HA 0.418 4.577 4.420 -0.435 0.000 0.269 37 P C -1.548 175.659 177.300 -0.154 0.000 1.209 37 P CA -0.440 62.535 63.100 -0.208 0.000 0.776 37 P CB 0.573 32.253 31.700 -0.032 0.000 0.876 38 A N -0.022 122.578 122.820 -0.366 0.000 3.168 38 A HA 0.316 4.644 4.320 -0.125 -0.084 0.286 38 A C -2.696 174.779 177.584 -0.181 0.000 1.026 38 A CA 0.404 52.350 52.037 -0.153 0.000 0.563 38 A CB 1.771 20.821 19.000 0.083 0.000 1.586 38 A HN -0.325 7.278 8.150 -0.912 0.000 0.741 39 V N -4.511 115.313 119.914 -0.150 0.000 2.569 39 V HA 0.474 4.544 4.120 -0.084 0.000 0.301 39 V C -1.667 174.303 176.094 -0.205 0.000 1.044 39 V CA -2.333 59.855 62.300 -0.186 0.000 0.874 39 V CB 2.231 33.829 31.823 -0.375 0.000 1.002 39 V HN 0.201 8.315 8.190 -0.127 0.000 0.424 40 V N 5.270 125.171 119.914 -0.022 0.000 2.284 40 V HA 0.240 4.504 4.120 0.101 -0.084 0.260 40 V C 0.484 176.674 176.094 0.161 0.000 1.084 40 V CA -1.765 60.599 62.300 0.106 0.000 0.894 40 V CB -1.255 30.716 31.823 0.246 0.000 1.119 40 V HN 0.003 8.120 8.190 0.049 0.102 0.484 41 F N 9.080 129.214 119.950 0.305 0.000 2.546 41 F HA -0.126 4.847 4.527 0.375 -0.221 0.388 41 F C 0.113 176.052 175.800 0.233 0.000 1.051 41 F CA -0.199 57.988 58.000 0.312 0.000 1.130 41 F CB -0.557 38.635 39.000 0.320 0.000 1.044 41 F HN 0.143 8.511 8.300 0.114 0.000 0.553 42 V N 4.363 124.515 119.914 0.398 0.000 2.276 42 V HA 0.227 4.646 4.120 0.213 -0.171 0.249 42 V C 0.769 176.999 176.094 0.228 0.000 1.160 42 V CA -1.640 60.808 62.300 0.246 0.000 1.042 42 V CB -1.579 30.345 31.823 0.169 0.000 1.224 42 V HN -0.118 8.201 8.190 0.432 0.131 0.496 43 T N 4.887 119.568 114.554 0.211 0.000 2.889 43 T HA 0.072 4.514 4.350 0.166 0.009 0.340 43 T C 1.132 175.896 174.700 0.108 0.000 1.145 43 T CA -0.663 61.532 62.100 0.160 0.000 0.986 43 T CB 1.468 70.425 68.868 0.148 0.000 1.461 43 T HN -0.431 7.942 8.240 0.223 0.000 0.541 44 R N -0.305 120.244 120.500 0.081 0.000 2.122 44 R HA -0.355 4.014 4.340 0.048 0.000 0.236 44 R C 2.166 178.492 176.300 0.044 0.000 1.129 44 R CA 2.681 58.810 56.100 0.049 0.000 0.925 44 R CB -1.194 29.117 30.300 0.019 0.000 0.850 44 R HN -0.048 8.274 8.270 0.086 0.000 0.431 45 K N -2.791 117.635 120.400 0.042 0.000 2.211 45 K HA -0.176 4.160 4.320 0.026 0.000 0.204 45 K C -0.388 176.241 176.600 0.047 0.000 1.047 45 K CA 1.149 57.459 56.287 0.037 0.000 0.935 45 K CB 0.080 32.601 32.500 0.035 0.000 0.728 45 K HN -0.031 8.245 8.250 0.044 0.000 0.452 46 N N -4.869 113.873 118.700 0.070 0.000 2.850 46 N HA -0.339 4.484 4.740 0.112 -0.016 0.249 46 N C -1.117 174.438 175.510 0.076 0.000 1.060 46 N CA 0.838 53.937 53.050 0.081 0.000 0.825 46 N CB -1.174 37.348 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 -1.205 119.340 120.500 0.075 0.000 2.640 47 R HA -0.166 4.201 4.340 0.045 0.000 0.270 47 R C -0.500 175.856 176.300 0.093 0.000 1.024 47 R CA 0.903 57.044 56.100 0.067 0.000 1.085 47 R CB 0.467 30.807 30.300 0.066 0.000 0.963 47 R HN -0.074 8.200 8.270 0.076 0.042 0.426 48 Q N 2.084 121.928 119.800 0.074 0.000 2.359 48 Q HA -0.216 4.201 4.340 0.128 0.000 0.249 48 Q C -0.960 175.121 176.000 0.135 0.000 1.181 48 Q CA 0.410 56.273 55.803 0.100 0.000 0.897 48 Q CB -0.268 28.499 28.738 0.049 0.000 1.424 48 Q HN 0.309 8.607 8.270 0.045 0.000 0.478 49 V N 2.716 122.744 119.914 0.191 0.000 2.383 49 V HA 0.091 4.319 4.120 0.180 0.000 0.275 49 V C -1.246 175.003 176.094 0.260 0.000 1.036 49 V CA -1.021 61.414 62.300 0.224 0.000 0.889 49 V CB 0.691 32.675 31.823 0.269 0.000 0.985 49 V HN -0.156 8.159 8.190 0.217 0.004 0.459 50 c N 6.249 124.983 118.600 0.222 0.000 2.580 50 c HA 0.074 4.869 4.570 0.165 -0.126 0.371 50 c C 0.327 174.619 174.090 0.336 0.000 1.308 50 c CA 0.024 56.486 56.329 0.222 0.000 2.428 50 c CB 1.046 43.663 42.510 0.179 0.000 2.529 50 c HN 0.767 9.111 8.230 0.190 0.000 0.657 51 A N 1.970 124.969 122.820 0.299 0.000 2.631 51 A HA 0.125 4.781 4.320 0.559 0.000 0.258 51 A C -2.041 175.596 177.584 0.088 0.000 1.027 51 A CA -0.988 51.294 52.037 0.410 0.000 1.015 51 A CB 1.542 20.977 19.000 0.725 0.000 1.206 51 A HN 0.128 8.391 8.150 0.188 0.000 0.556 52 N N -1.533 117.180 118.700 0.021 0.000 4.147 52 N HA -0.268 3.787 4.740 -1.142 0.000 0.320 52 N C -1.880 173.340 175.510 -0.484 0.000 2.196 52 N CA 0.635 53.320 53.050 -0.609 0.000 2.953 52 N CB 0.166 38.240 38.487 -0.689 0.000 0.303 52 N HN -0.765 7.818 8.380 0.337 0.000 0.729 53 P HA -0.025 4.235 4.420 -0.267 0.000 0.219 53 P C -0.576 176.520 177.300 -0.340 0.000 1.154 53 P CA 2.137 65.062 63.100 -0.292 0.000 0.826 53 P CB 0.417 32.037 31.700 -0.134 0.000 0.795 54 E N -3.391 116.590 120.200 -0.365 0.000 2.405 54 E HA 0.078 4.259 4.350 -0.282 0.000 0.214 54 E C -0.790 175.597 176.600 -0.356 0.000 1.101 54 E CA -1.143 55.071 56.400 -0.310 0.000 1.254 54 E CB -1.016 28.544 29.700 -0.232 0.000 1.240 54 E HN -0.366 7.824 8.360 -0.416 -0.080 0.439 55 K N -1.374 118.721 120.400 -0.509 0.000 2.469 55 K HA -0.043 4.089 4.320 -0.313 0.000 0.201 55 K C -0.151 176.051 176.600 -0.664 0.000 1.028 55 K CA -0.390 55.566 56.287 -0.552 0.000 1.170 55 K CB -0.032 32.041 32.500 -0.711 0.000 0.874 55 K HN -0.488 7.336 8.250 -0.588 0.073 0.507 56 K N -1.421 118.691 120.400 -0.481 0.000 10.479 56 K HA -0.559 3.606 4.320 -0.257 0.000 0.489 56 K C 1.077 177.421 176.600 -0.426 0.000 0.452 56 K CA 3.354 59.443 56.287 -0.330 0.000 1.755 56 K CB -1.904 30.511 32.500 -0.143 0.000 0.798 56 K HN 0.044 7.945 8.250 -0.415 0.100 1.199 57 W N -1.401 119.749 121.300 -0.250 0.000 2.321 57 W HA -0.322 4.074 4.660 -0.440 0.000 0.285 57 W C 1.057 177.129 176.519 -0.746 0.000 1.213 57 W CA 2.139 59.184 57.345 -0.501 0.000 1.205 57 W CB -0.607 28.571 29.460 -0.470 0.000 1.134 57 W HN -0.067 8.059 8.180 -0.089 0.000 0.549 58 V N -2.384 116.670 119.914 -1.432 0.000 2.255 58 V HA -0.475 3.184 4.120 -0.767 0.000 0.247 58 V C 2.052 177.931 176.094 -0.358 0.000 1.051 58 V CA 2.581 64.268 62.300 -1.021 0.000 1.018 58 V CB -0.820 30.363 31.823 -1.067 0.000 0.641 58 V HN -0.914 6.080 8.190 -1.923 0.042 0.445 59 R N -0.771 119.498 120.500 -0.384 0.000 2.115 59 R HA -0.337 3.849 4.340 -0.258 0.000 0.230 59 R C 2.536 178.764 176.300 -0.119 0.000 1.111 59 R CA 3.798 59.755 56.100 -0.238 0.000 0.976 59 R CB -0.663 29.505 30.300 -0.220 0.000 0.870 59 R HN -0.520 7.463 8.270 -0.479 0.000 0.445 60 E N -2.047 118.077 120.200 -0.127 0.000 2.204 60 E HA -0.254 4.122 4.350 0.043 0.000 0.195 60 E C 2.253 179.032 176.600 0.297 0.000 0.990 60 E CA 2.981 59.404 56.400 0.038 0.000 0.821 60 E CB -0.002 29.713 29.700 0.026 0.000 0.750 60 E HN -0.567 7.538 8.360 -0.241 0.111 0.477 61 Y N -2.066 118.313 120.300 0.132 0.000 2.476 61 Y HA -0.053 4.544 4.550 0.079 0.000 0.283 61 Y C 2.182 178.156 175.900 0.124 0.000 1.109 61 Y CA -0.535 57.644 58.100 0.133 0.000 1.246 61 Y CB -0.410 38.110 38.460 0.100 0.000 1.068 61 Y HN -0.520 7.631 8.280 0.050 0.159 0.552 62 I N 0.793 121.433 120.570 0.118 0.000 2.113 62 I HA -0.578 3.112 4.170 -0.800 0.000 0.238 62 I C 2.358 178.427 176.117 -0.080 0.000 1.070 62 I CA 3.866 64.904 61.300 -0.438 0.000 1.332 62 I CB -0.230 37.307 38.000 -0.772 0.000 1.044 62 I HN -0.114 8.057 8.210 0.099 0.098 0.402 63 N N -1.325 117.368 118.700 -0.012 0.000 2.142 63 N HA -0.263 4.524 4.740 0.077 0.000 0.186 63 N C 1.203 176.780 175.510 0.112 0.000 1.023 63 N CA 2.442 55.528 53.050 0.060 0.000 0.852 63 N CB -0.676 37.830 38.487 0.032 0.000 0.998 63 N HN -0.360 7.996 8.380 -0.042 0.000 0.424 64 S N -0.830 114.949 115.700 0.132 0.000 2.440 64 S HA -0.251 4.279 4.470 0.099 0.000 0.238 64 S C -0.389 174.296 174.600 0.142 0.000 1.010 64 S CA 2.317 60.593 58.200 0.128 0.000 0.972 64 S CB 0.456 63.741 63.200 0.142 0.000 0.774 64 S HN -0.655 7.741 8.310 0.143 0.000 0.501 65 L N -0.702 120.648 121.223 0.212 0.000 2.371 65 L HA -0.043 4.412 4.340 0.191 0.000 0.272 65 L C -0.733 176.276 176.870 0.232 0.000 1.124 65 L CA 0.002 54.999 54.840 0.262 0.000 0.816 65 L CB 0.690 43.031 42.059 0.470 0.000 1.129 65 L HN -0.731 7.469 8.230 0.228 0.166 0.448 66 E N 1.856 122.156 120.200 0.166 0.000 2.156 66 E HA 0.050 4.476 4.350 0.127 0.000 0.279 66 E C -0.539 176.125 176.600 0.108 0.000 0.965 66 E CA -1.066 55.408 56.400 0.124 0.000 0.789 66 E CB 1.607 31.358 29.700 0.084 0.000 1.098 66 E HN 0.101 8.550 8.360 0.148 0.000 0.397 67 M N 5.367 125.022 119.600 0.092 0.000 2.685 67 M HA -0.094 4.399 4.480 0.022 0.000 0.344 67 M C -0.005 176.317 176.300 0.038 0.000 1.754 67 M CA 0.196 55.524 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 8.768 8.290 0.102 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 0.037 0.000 0.000 68 S HN 0.000 8.329 8.310 0.032 0.000 0.000