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 2bb8_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKRRDNRGRI LKTGESQRKD GRYLYKYIDS FGEPQFVYSW KLVATDRVPA DATA SEQUENCE GKRDCISLRE KIAELQKDIH D 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 3 E HA 0.000 4.354 4.350 0.007 0.000 0.000 3 E C 0.000 176.605 176.600 0.008 0.000 0.000 3 E CA 0.000 56.404 56.400 0.007 0.000 0.000 3 E CB 0.000 29.703 29.700 0.006 0.000 0.000 4 K N 2.253 122.657 120.400 0.008 0.000 2.154 4 K HA 0.158 4.483 4.320 0.008 0.000 0.264 4 K C -0.509 176.098 176.600 0.012 0.000 1.008 4 K CA -0.531 55.761 56.287 0.008 0.000 0.937 4 K CB 0.819 33.321 32.500 0.005 0.000 1.002 4 K HN -0.276 7.978 8.250 0.007 0.000 0.469 5 R N 0.651 121.160 120.500 0.014 0.000 2.500 5 R HA 0.139 4.492 4.340 0.021 0.000 0.275 5 R C -0.785 175.528 176.300 0.022 0.000 1.051 5 R CA 0.241 56.353 56.100 0.020 0.000 1.088 5 R CB 1.007 31.322 30.300 0.024 0.000 1.063 5 R HN 0.399 8.676 8.270 0.012 0.000 0.511 6 R N -0.616 119.902 120.500 0.031 0.000 2.774 6 R HA 0.736 5.297 4.340 0.032 -0.202 0.272 6 R C -1.094 175.243 176.300 0.062 0.000 1.000 6 R CA -1.635 54.488 56.100 0.038 0.000 0.906 6 R CB 4.217 34.536 30.300 0.032 0.000 1.227 6 R HN 0.145 8.434 8.270 0.032 0.000 0.468 7 D N -0.918 119.537 120.400 0.091 0.000 2.440 7 D HA -0.050 4.700 4.640 0.117 -0.040 0.269 7 D C 0.527 176.884 176.300 0.094 0.000 1.249 7 D CA -1.232 52.847 54.000 0.132 0.000 1.055 7 D CB 0.814 41.778 40.800 0.272 0.000 1.104 7 D HN -0.143 8.279 8.370 0.086 0.000 0.561 8 N N -2.348 116.403 118.700 0.085 0.000 2.609 8 N HA -0.211 4.558 4.740 0.048 0.000 0.190 8 N C 0.063 175.613 175.510 0.066 0.000 1.157 8 N CA 1.358 54.444 53.050 0.059 0.000 0.918 8 N CB -0.010 38.502 38.487 0.042 0.000 0.978 8 N HN 0.295 9.126 8.380 0.089 -0.398 0.448 9 R N -2.875 117.678 120.500 0.088 0.000 2.191 9 R HA 0.165 4.546 4.340 0.068 0.000 0.196 9 R C 0.818 177.154 176.300 0.061 0.000 0.991 9 R CA 0.414 56.563 56.100 0.081 0.000 1.075 9 R CB 1.611 31.979 30.300 0.114 0.000 1.040 9 R HN -0.618 7.799 8.270 0.111 -0.081 0.526 10 G N -1.105 107.732 108.800 0.060 0.000 2.198 10 G HA2 -0.299 3.683 3.960 0.037 0.000 0.156 10 G HA3 -0.299 3.682 3.960 0.034 0.000 0.156 10 G C -0.946 173.973 174.900 0.033 0.000 1.012 10 G CA -0.429 44.696 45.100 0.040 0.000 0.692 10 G HN 0.204 8.869 8.290 0.076 -0.330 0.492 11 R N 0.235 120.760 120.500 0.040 0.000 2.390 11 R HA 0.110 4.452 4.340 0.003 0.000 0.291 11 R C -0.569 175.729 176.300 -0.002 0.000 1.070 11 R CA -0.822 55.284 56.100 0.011 0.000 1.014 11 R CB 1.034 31.331 30.300 -0.004 0.000 1.007 11 R HN 0.168 8.822 8.270 0.065 -0.345 0.466 12 I N 4.938 125.498 120.570 -0.017 0.000 2.329 12 I HA 0.100 4.463 4.170 -0.005 -0.196 0.295 12 I C -0.090 176.003 176.117 -0.041 0.000 1.109 12 I CA -0.426 60.863 61.300 -0.018 0.000 1.297 12 I CB -1.407 36.583 38.000 -0.017 0.000 1.433 12 I HN 0.335 8.534 8.210 -0.020 0.000 0.509 13 L N 5.658 126.858 121.223 -0.038 0.000 2.399 13 L HA 0.202 4.478 4.340 -0.106 0.000 0.266 13 L C -0.878 175.970 176.870 -0.038 0.000 1.114 13 L CA -0.385 54.416 54.840 -0.065 0.000 0.804 13 L CB 0.323 42.346 42.059 -0.059 0.000 1.146 13 L HN -0.470 7.752 8.230 -0.013 0.000 0.451 14 K N -0.939 119.429 120.400 -0.052 0.000 2.399 14 K HA 0.196 4.505 4.320 -0.018 0.000 0.247 14 K C 0.047 176.660 176.600 0.022 0.000 1.036 14 K CA -1.236 55.035 56.287 -0.026 0.000 0.977 14 K CB 0.437 32.903 32.500 -0.057 0.000 1.272 14 K HN 0.538 9.052 8.250 -0.090 -0.318 0.501 15 T N 0.259 114.837 114.554 0.040 0.000 2.939 15 T HA -0.255 4.133 4.350 0.064 0.000 0.319 15 T C 1.720 176.525 174.700 0.175 0.000 1.082 15 T CA 2.249 64.398 62.100 0.081 0.000 1.133 15 T CB -0.276 68.633 68.868 0.069 0.000 1.019 15 T HN 0.122 8.375 8.240 0.021 0.000 0.548 16 G N 6.105 114.998 108.800 0.156 0.000 2.779 16 G HA2 -0.407 3.593 3.960 0.066 0.000 0.230 16 G HA3 -0.407 3.719 3.960 0.276 0.000 0.230 16 G C -0.264 174.797 174.900 0.267 0.000 1.243 16 G CA 0.698 45.910 45.100 0.186 0.000 0.769 16 G HN 0.362 8.711 8.290 0.098 0.000 0.516 17 E N 2.854 123.249 120.200 0.325 0.000 2.437 17 E HA -0.012 4.718 4.350 0.318 -0.190 0.263 17 E C -1.093 175.589 176.600 0.137 0.000 1.030 17 E CA 1.244 57.778 56.400 0.223 0.000 0.934 17 E CB 0.599 30.333 29.700 0.058 0.000 0.943 17 E HN -0.219 8.209 8.360 0.283 0.101 0.444 18 S N 0.164 115.944 115.700 0.134 0.000 2.547 18 S HA 0.207 4.736 4.470 0.098 0.000 0.270 18 S C -2.639 172.040 174.600 0.130 0.000 1.150 18 S CA -0.762 57.502 58.200 0.105 0.000 0.850 18 S CB 2.603 65.843 63.200 0.066 0.000 1.118 18 S HN 0.032 8.433 8.310 0.152 0.000 0.461 19 Q N 2.641 122.503 119.800 0.103 0.000 2.274 19 Q HA 0.239 4.600 4.340 0.034 0.000 0.260 19 Q C -0.441 175.543 176.000 -0.027 0.000 0.974 19 Q CA -1.345 54.486 55.803 0.048 0.000 0.876 19 Q CB 2.236 31.016 28.738 0.071 0.000 1.297 19 Q HN 0.230 8.550 8.270 0.084 0.000 0.446 20 R N 4.543 124.985 120.500 -0.097 0.000 2.608 20 R HA 0.291 4.607 4.340 -0.039 0.000 0.255 20 R C 0.968 177.228 176.300 -0.067 0.000 1.086 20 R CA -0.926 55.130 56.100 -0.075 0.000 1.125 20 R CB 1.413 31.658 30.300 -0.092 0.000 1.193 20 R HN -0.108 8.055 8.270 -0.179 0.000 0.553 21 K N 0.605 120.985 120.400 -0.035 0.000 2.288 21 K HA -0.180 4.134 4.320 -0.010 0.000 0.201 21 K C 0.260 176.859 176.600 -0.000 0.000 1.048 21 K CA 2.546 58.826 56.287 -0.012 0.000 0.956 21 K CB -0.605 31.896 32.500 0.002 0.000 0.746 21 K HN 0.496 8.730 8.250 -0.027 0.000 0.461 22 D N -4.411 115.981 120.400 -0.013 0.000 2.323 22 D HA -0.025 4.686 4.640 0.119 0.000 0.209 22 D C 0.910 177.250 176.300 0.067 0.000 0.973 22 D CA -0.019 54.021 54.000 0.067 0.000 0.874 22 D CB -0.470 40.376 40.800 0.077 0.000 0.930 22 D HN -0.013 8.295 8.370 -0.044 0.035 0.521 23 G N -1.587 107.135 108.800 -0.130 0.000 2.284 23 G HA2 -0.238 3.596 3.960 -0.209 0.000 0.216 23 G HA3 -0.238 3.743 3.960 0.036 0.000 0.216 23 G C -1.539 172.976 174.900 -0.642 0.000 1.009 23 G CA -0.313 44.662 45.100 -0.208 0.000 0.625 23 G HN -0.522 7.506 8.290 -0.153 0.170 0.501 24 R N 0.185 120.065 120.500 -1.034 0.000 2.585 24 R HA -0.186 3.491 4.340 -1.227 -0.073 0.275 24 R C -0.543 175.360 176.300 -0.662 0.000 1.018 24 R CA 0.598 55.971 56.100 -1.213 0.000 1.072 24 R CB -0.153 29.263 30.300 -1.473 0.000 0.953 24 R HN -0.421 7.142 8.270 -1.055 0.074 0.419 25 Y N -0.199 119.954 120.300 -0.245 0.000 2.289 25 Y HA 0.375 4.979 4.550 -0.106 -0.117 0.332 25 Y C 0.139 175.943 175.900 -0.159 0.000 1.324 25 Y CA 0.566 58.587 58.100 -0.131 0.000 1.478 25 Y CB 1.510 39.928 38.460 -0.069 0.000 1.378 25 Y HN 0.309 8.369 8.280 -0.368 0.000 0.558 26 L N -2.899 118.362 121.223 0.063 0.000 2.526 26 L HA 0.693 5.064 4.340 -0.299 -0.211 0.263 26 L C -2.706 174.208 176.870 0.073 0.000 0.943 26 L CA -0.316 54.446 54.840 -0.130 0.000 0.859 26 L CB 4.213 46.124 42.059 -0.246 0.000 1.313 26 L HN 0.058 8.394 8.230 0.177 0.000 0.406 27 Y N 5.680 125.938 120.300 -0.071 0.000 2.605 27 Y HA 0.414 4.970 4.550 0.011 0.000 0.343 27 Y C -2.604 173.317 175.900 0.035 0.000 1.036 27 Y CA -2.607 55.492 58.100 -0.001 0.000 1.065 27 Y CB 4.211 42.661 38.460 -0.016 0.000 1.288 27 Y HN -0.027 8.268 8.280 0.025 0.000 0.481 28 K N 3.213 122.926 120.400 -1.145 0.000 2.427 28 K HA 0.461 4.507 4.320 -0.700 -0.146 0.252 28 K C -1.995 174.043 176.600 -0.937 0.000 0.931 28 K CA -1.466 54.276 56.287 -0.908 0.000 0.793 28 K CB 2.791 34.825 32.500 -0.776 0.000 1.211 28 K HN 0.146 7.090 8.250 -2.176 0.000 0.426 29 Y N -0.064 119.851 120.300 -0.642 0.000 2.644 29 Y HA 0.342 4.701 4.550 -0.319 0.000 0.338 29 Y C -2.840 172.920 175.900 -0.234 0.000 1.119 29 Y CA -2.157 55.749 58.100 -0.323 0.000 1.060 29 Y CB 2.124 40.546 38.460 -0.064 0.000 1.294 29 Y HN -0.267 7.667 8.280 -0.576 0.000 0.472 30 I N 0.732 121.144 120.570 -0.263 0.000 2.392 30 I HA 0.313 4.359 4.170 -0.429 -0.133 0.295 30 I C -0.375 175.644 176.117 -0.164 0.000 0.985 30 I CA -1.837 59.286 61.300 -0.294 0.000 1.221 30 I CB 0.993 38.918 38.000 -0.124 0.000 1.366 30 I HN 0.187 8.411 8.210 0.024 0.000 0.467 31 D N 5.280 125.593 120.400 -0.145 0.000 2.478 31 D HA 0.242 5.045 4.640 0.271 0.000 0.269 31 D C 1.325 177.721 176.300 0.161 0.000 1.232 31 D CA -0.971 53.113 54.000 0.140 0.000 1.059 31 D CB 1.232 42.194 40.800 0.271 0.000 1.104 31 D HN -0.432 7.821 8.370 -0.194 0.000 0.566 32 S N -0.562 115.166 115.700 0.047 0.000 2.555 32 S HA -0.112 4.418 4.470 0.100 0.000 0.230 32 S C -0.063 174.212 174.600 -0.542 0.000 0.978 32 S CA 2.527 60.550 58.200 -0.294 0.000 0.934 32 S CB 0.006 62.797 63.200 -0.681 0.000 0.766 32 S HN 0.480 8.865 8.310 0.124 0.000 0.533 33 F N -2.027 117.943 119.950 0.032 0.000 2.721 33 F HA 0.148 4.681 4.527 0.009 0.000 0.301 33 F C 0.418 176.217 175.800 -0.001 0.000 1.096 33 F CA -0.324 57.681 58.000 0.008 0.000 1.308 33 F CB -0.122 38.875 39.000 -0.005 0.000 1.086 33 F HN -0.503 7.900 8.300 0.296 0.075 0.587 34 G N -0.910 107.970 108.800 0.133 0.000 2.176 34 G HA2 -0.380 3.591 3.960 0.018 0.000 0.253 34 G HA3 -0.380 3.609 3.960 0.049 0.000 0.253 34 G C -1.315 173.597 174.900 0.021 0.000 0.979 34 G CA 0.018 45.148 45.100 0.051 0.000 0.641 34 G HN -0.409 7.788 8.290 0.127 0.169 0.530 35 E N -0.212 120.016 120.200 0.047 0.000 2.343 35 E HA 0.335 4.673 4.350 -0.020 0.000 0.269 35 E C -2.248 174.275 176.600 -0.128 0.000 1.047 35 E CA -2.982 53.406 56.400 -0.021 0.000 0.874 35 E CB -0.097 29.600 29.700 -0.006 0.000 1.033 35 E HN -0.148 8.225 8.360 0.141 0.071 0.409 36 P HA 0.167 4.339 4.420 -0.413 0.000 0.281 36 P C -0.958 176.106 177.300 -0.393 0.000 1.252 36 P CA -0.523 62.387 63.100 -0.316 0.000 0.778 36 P CB 0.648 32.226 31.700 -0.202 0.000 0.895 37 Q N 2.736 122.107 119.800 -0.714 0.000 2.552 37 Q HA 0.283 4.531 4.340 -0.154 0.000 0.289 37 Q C -1.768 173.753 176.000 -0.799 0.000 1.097 37 Q CA -1.880 53.607 55.803 -0.527 0.000 0.812 37 Q CB 4.763 33.167 28.738 -0.556 0.000 1.460 37 Q HN -0.125 7.612 8.270 -0.887 0.000 0.452 38 F N -0.929 119.032 119.950 0.019 0.000 2.591 38 F HA 0.733 5.403 4.527 -0.038 -0.166 0.309 38 F C -0.490 175.380 175.800 0.118 0.000 1.098 38 F CA -1.382 56.628 58.000 0.016 0.000 0.937 38 F CB 3.750 42.733 39.000 -0.028 0.000 1.250 38 F HN -0.042 8.412 8.300 0.258 0.000 0.447 39 V N -1.889 118.133 119.914 0.181 0.000 2.864 39 V HA 0.445 4.761 4.120 0.327 0.000 0.314 39 V C -2.133 173.914 176.094 -0.078 0.000 1.073 39 V CA -3.152 59.258 62.300 0.184 0.000 0.956 39 V CB 2.011 33.943 31.823 0.182 0.000 1.023 39 V HN 0.604 8.860 8.190 0.110 0.000 0.435 40 Y N 1.411 121.780 120.300 0.115 0.000 2.536 40 Y HA 0.559 5.296 4.550 0.035 -0.166 0.347 40 Y C -0.807 175.108 175.900 0.025 0.000 1.000 40 Y CA -1.385 56.737 58.100 0.037 0.000 1.051 40 Y CB 3.784 42.237 38.460 -0.013 0.000 1.259 40 Y HN 0.071 8.584 8.280 0.389 0.000 0.468 41 S N -2.542 113.217 115.700 0.099 0.000 2.578 41 S HA 0.279 4.845 4.470 0.161 0.000 0.285 41 S C -2.002 172.617 174.600 0.031 0.000 1.126 41 S CA -0.950 57.318 58.200 0.113 0.000 0.878 41 S CB 1.815 65.111 63.200 0.159 0.000 1.091 41 S HN -0.294 8.027 8.310 0.018 0.000 0.450 42 W N 3.385 124.775 121.300 0.151 0.000 3.438 42 W HA 0.080 4.751 4.660 0.018 0.000 0.322 42 W C -1.157 175.481 176.519 0.199 0.000 1.261 42 W CA -0.132 57.273 57.345 0.100 0.000 1.788 42 W CB -0.049 29.443 29.460 0.054 0.000 1.065 42 W HN 0.619 9.047 8.180 0.413 0.000 0.715 43 K N -3.623 117.041 120.400 0.441 0.000 2.502 43 K HA 0.242 4.811 4.320 0.415 0.000 0.257 43 K C -1.686 175.041 176.600 0.213 0.000 0.938 43 K CA -1.330 55.172 56.287 0.358 0.000 0.819 43 K CB 3.243 35.868 32.500 0.208 0.000 1.333 43 K HN -0.803 7.554 8.250 0.371 0.116 0.434 44 L N 1.693 122.891 121.223 -0.042 0.000 2.286 44 L HA 0.073 4.157 4.340 -0.427 0.000 0.203 44 L C -1.704 175.061 176.870 -0.176 0.000 1.068 44 L CA 1.818 56.432 54.840 -0.377 0.000 0.811 44 L CB 0.971 42.607 42.059 -0.705 0.000 0.989 44 L HN 0.001 8.442 8.230 0.062 -0.174 0.467 45 V N -7.977 111.883 119.914 -0.091 0.000 3.103 45 V HA 0.185 4.259 4.120 -0.077 0.000 0.318 45 V C 0.302 176.387 176.094 -0.015 0.000 1.114 45 V CA -3.135 59.129 62.300 -0.060 0.000 1.020 45 V CB 1.385 33.174 31.823 -0.056 0.000 1.085 45 V HN -0.983 7.318 8.190 -0.059 -0.146 0.446 46 A N -0.314 122.498 122.820 -0.014 0.000 2.168 46 A HA -0.015 4.315 4.320 0.016 0.000 0.215 46 A C 0.214 177.806 177.584 0.013 0.000 1.152 46 A CA 2.761 54.801 52.037 0.004 0.000 0.716 46 A CB -0.760 18.238 19.000 -0.004 0.000 0.794 46 A HN 0.427 8.560 8.150 -0.028 0.000 0.465 47 T N -6.596 107.963 114.554 0.008 0.000 3.081 47 T HA 0.056 4.415 4.350 0.014 0.000 0.250 47 T C 0.015 174.732 174.700 0.028 0.000 1.100 47 T CA -0.510 61.599 62.100 0.014 0.000 1.038 47 T CB -0.228 68.643 68.868 0.006 0.000 0.962 47 T HN -0.494 7.687 8.240 -0.002 0.058 0.516 48 D N 3.507 123.931 120.400 0.041 0.000 2.314 48 D HA -0.037 4.640 4.640 0.062 0.000 0.252 48 D C -1.457 174.886 176.300 0.071 0.000 1.295 48 D CA 1.369 55.410 54.000 0.068 0.000 0.995 48 D CB 0.711 41.576 40.800 0.108 0.000 1.125 48 D HN -0.694 7.534 8.370 0.034 0.163 0.537 49 R N -1.931 118.621 120.500 0.086 0.000 2.522 49 R HA 0.348 4.724 4.340 0.060 0.000 0.283 49 R C -1.761 174.585 176.300 0.078 0.000 1.074 49 R CA -1.158 54.982 56.100 0.067 0.000 0.925 49 R CB 1.716 32.042 30.300 0.043 0.000 1.205 49 R HN 0.236 8.570 8.270 0.107 0.000 0.436 50 V N 3.532 123.485 119.914 0.065 0.000 2.775 50 V HA 0.322 4.500 4.120 0.097 0.000 0.299 50 V C -1.368 174.698 176.094 -0.045 0.000 1.062 50 V CA -3.400 58.920 62.300 0.035 0.000 1.063 50 V CB -0.563 31.267 31.823 0.011 0.000 0.994 50 V HN 0.313 8.538 8.190 0.058 0.000 0.483 51 P HA 0.008 4.387 4.420 -0.069 0.000 0.269 51 P C -0.840 176.370 177.300 -0.149 0.000 1.209 51 P CA -0.592 62.434 63.100 -0.124 0.000 0.776 51 P CB 0.346 31.947 31.700 -0.165 0.000 0.876 52 A N 2.125 124.883 122.820 -0.103 0.000 2.615 52 A HA -0.319 3.953 4.320 -0.080 0.000 0.230 52 A C 1.494 178.999 177.584 -0.132 0.000 1.062 52 A CA 1.598 53.578 52.037 -0.094 0.000 0.758 52 A CB 0.380 19.341 19.000 -0.066 0.000 0.995 52 A HN 0.162 8.265 8.150 -0.078 0.000 0.511 53 G N -0.300 108.431 108.800 -0.114 0.000 2.383 53 G HA2 -0.234 3.670 3.960 -0.093 0.000 0.229 53 G HA3 -0.234 3.640 3.960 -0.144 0.000 0.229 53 G C -0.301 174.502 174.900 -0.162 0.000 1.089 53 G CA 0.269 45.292 45.100 -0.127 0.000 0.640 53 G HN 0.244 8.481 8.290 -0.088 0.000 0.510 54 K N 3.160 123.420 120.400 -0.233 0.000 2.143 54 K HA 0.274 4.452 4.320 -0.238 0.000 0.272 54 K C -0.140 176.380 176.600 -0.133 0.000 1.001 54 K CA -1.158 54.966 56.287 -0.272 0.000 0.915 54 K CB 0.473 32.637 32.500 -0.559 0.000 1.047 54 K HN -0.139 7.862 8.250 -0.243 0.103 0.458 55 R N 2.045 122.508 120.500 -0.063 0.000 2.580 55 R HA 0.019 4.346 4.340 -0.021 0.000 0.267 55 R C -0.701 175.613 176.300 0.023 0.000 1.125 55 R CA -0.811 55.282 56.100 -0.011 0.000 1.188 55 R CB 0.532 30.839 30.300 0.013 0.000 1.155 55 R HN 0.185 8.424 8.270 -0.052 0.000 0.586 56 D N -0.413 120.007 120.400 0.033 0.000 2.362 56 D HA -0.109 4.566 4.640 0.059 0.000 0.238 56 D C -0.505 175.847 176.300 0.086 0.000 1.212 56 D CA 0.500 54.533 54.000 0.055 0.000 0.902 56 D CB 0.575 41.400 40.800 0.041 0.000 1.180 56 D HN 0.129 8.513 8.370 0.023 0.000 0.445 57 C N -1.129 118.232 119.300 0.102 0.000 3.307 57 C HA 0.098 4.621 4.460 0.105 0.000 0.333 57 C C -2.177 172.872 174.990 0.098 0.000 1.291 57 C CA -2.107 56.984 59.018 0.121 0.000 1.273 57 C CB 2.528 30.382 27.740 0.190 0.000 1.580 57 C HN 0.144 8.430 8.230 0.093 0.000 0.481 58 I N 3.660 124.280 120.570 0.084 0.000 2.396 58 I HA 0.117 4.315 4.170 0.047 0.000 0.289 58 I C -0.404 175.746 176.117 0.056 0.000 1.056 58 I CA 0.308 61.641 61.300 0.056 0.000 1.365 58 I CB 0.685 38.708 38.000 0.038 0.000 1.407 58 I HN 0.326 8.590 8.210 0.090 0.000 0.509 59 S N 6.259 121.983 115.700 0.039 0.000 2.560 59 S HA -0.170 4.334 4.470 0.057 0.000 0.276 59 S C 1.072 175.665 174.600 -0.012 0.000 1.350 59 S CA 0.397 58.610 58.200 0.022 0.000 1.024 59 S CB 0.847 64.042 63.200 -0.008 0.000 0.864 59 S HN 0.164 8.494 8.310 0.033 0.000 0.536 60 L N 2.117 123.317 121.223 -0.038 0.000 1.976 60 L HA -0.351 3.967 4.340 -0.036 0.000 0.209 60 L C 2.174 178.960 176.870 -0.140 0.000 1.071 60 L CA 3.723 58.515 54.840 -0.079 0.000 0.746 60 L CB -0.550 41.438 42.059 -0.119 0.000 0.890 60 L HN -0.221 7.988 8.230 -0.037 0.000 0.432 61 R N -2.815 117.586 120.500 -0.165 0.000 2.134 61 R HA -0.491 3.716 4.340 -0.222 0.000 0.248 61 R C 2.804 179.031 176.300 -0.121 0.000 1.143 61 R CA 3.297 59.297 56.100 -0.168 0.000 0.957 61 R CB -1.011 29.206 30.300 -0.137 0.000 0.867 61 R HN -0.573 7.599 8.270 -0.163 0.000 0.441 62 E N -2.263 117.887 120.200 -0.084 0.000 2.106 62 E HA -0.216 4.098 4.350 -0.060 0.000 0.192 62 E C 2.385 178.946 176.600 -0.065 0.000 0.984 62 E CA 2.982 59.346 56.400 -0.060 0.000 0.806 62 E CB -0.375 29.304 29.700 -0.035 0.000 0.750 62 E HN -0.665 7.650 8.360 -0.075 -0.001 0.458 63 K N 0.390 120.749 120.400 -0.069 0.000 2.001 63 K HA -0.227 4.057 4.320 -0.061 0.000 0.208 63 K C 2.590 179.111 176.600 -0.133 0.000 1.048 63 K CA 3.139 59.379 56.287 -0.077 0.000 0.932 63 K CB -0.139 32.331 32.500 -0.050 0.000 0.715 63 K HN -0.856 7.241 8.250 -0.065 0.114 0.437 64 I N -0.591 119.889 120.570 -0.150 0.000 2.113 64 I HA -0.584 3.463 4.170 -0.205 0.000 0.242 64 I C 1.583 177.620 176.117 -0.132 0.000 1.064 64 I CA 3.991 65.191 61.300 -0.167 0.000 1.320 64 I CB -0.310 37.557 38.000 -0.220 0.000 1.028 64 I HN 0.551 8.553 8.210 -0.146 0.120 0.406 65 A N -2.613 120.143 122.820 -0.106 0.000 1.940 65 A HA -0.364 3.919 4.320 -0.061 0.000 0.219 65 A C 2.411 179.959 177.584 -0.060 0.000 1.176 65 A CA 3.491 55.485 52.037 -0.071 0.000 0.631 65 A CB -0.962 18.002 19.000 -0.061 0.000 0.814 65 A HN -0.473 7.608 8.150 -0.114 0.000 0.446 66 E N -0.966 119.193 120.200 -0.070 0.000 2.076 66 E HA -0.208 4.124 4.350 -0.030 0.000 0.190 66 E C 2.466 179.028 176.600 -0.062 0.000 0.979 66 E CA 2.544 58.914 56.400 -0.050 0.000 0.807 66 E CB -0.052 29.623 29.700 -0.041 0.000 0.761 66 E HN -0.762 7.440 8.360 -0.081 0.110 0.454 67 L N -0.483 120.656 121.223 -0.140 0.000 2.027 67 L HA -0.379 3.911 4.340 -0.084 0.000 0.206 67 L C 2.474 179.301 176.870 -0.071 0.000 1.074 67 L CA 3.431 58.155 54.840 -0.193 0.000 0.745 67 L CB -0.135 41.544 42.059 -0.633 0.000 0.898 67 L HN 0.655 8.669 8.230 -0.176 0.111 0.433 68 Q N -2.030 117.727 119.800 -0.071 0.000 2.119 68 Q HA -0.314 4.111 4.340 0.143 0.000 0.201 68 Q C 2.530 178.570 176.000 0.067 0.000 0.972 68 Q CA 3.080 58.914 55.803 0.051 0.000 0.847 68 Q CB -0.021 28.732 28.738 0.026 0.000 0.903 68 Q HN -0.061 8.127 8.270 -0.137 0.000 0.433 69 K N -2.100 118.316 120.400 0.027 0.000 2.228 69 K HA -0.169 4.182 4.320 0.052 0.000 0.202 69 K C 0.876 177.504 176.600 0.048 0.000 1.051 69 K CA 2.306 58.616 56.287 0.037 0.000 0.960 69 K CB -0.009 32.496 32.500 0.008 0.000 0.743 69 K HN -0.770 7.468 8.250 -0.007 0.008 0.458 70 D N -2.534 117.890 120.400 0.041 0.000 2.338 70 D HA -0.007 4.653 4.640 0.033 0.000 0.208 70 D C 1.613 177.951 176.300 0.064 0.000 0.997 70 D CA 1.525 55.550 54.000 0.042 0.000 0.880 70 D CB 1.322 42.140 40.800 0.030 0.000 0.980 70 D HN 0.087 8.277 8.370 0.026 0.196 0.509 71 I N -2.303 118.328 120.570 0.101 0.000 2.500 71 I HA -0.159 4.083 4.170 0.120 0.000 0.252 71 I C -0.000 176.158 176.117 0.069 0.000 1.142 71 I CA 1.377 62.755 61.300 0.131 0.000 1.451 71 I CB 0.447 38.592 38.000 0.242 0.000 1.093 71 I HN -0.425 7.737 8.210 0.100 0.108 0.430 72 H N 1.282 120.354 119.070 0.003 0.000 2.724 72 H HA 0.169 4.681 4.556 -0.074 0.000 0.278 72 H C -0.544 174.766 175.328 -0.030 0.000 1.159 72 H CA -0.355 55.672 56.048 -0.033 0.000 1.254 72 H CB -0.531 29.220 29.762 -0.018 0.000 1.412 72 H HN -0.878 7.502 8.280 0.197 0.017 0.488 73 D N 0.000 120.303 120.400 -0.161 0.000 0.000 73 D HA 0.000 4.579 4.640 -0.102 0.000 0.000 73 D CA 0.000 53.951 54.000 -0.082 0.000 0.000 73 D CB 0.000 40.769 40.800 -0.052 0.000 0.000 73 D HN 0.000 8.198 8.370 -0.287 0.000 0.000