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 2jr6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEKKFLDILV CPVTKGRLEY HQDKQELWSR QAKLAYPIKD GIPYMLENEA DATA SEQUENCE RPLSEEELKA LEHHHHHH 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 4.539 4.480 0.099 0.000 0.227 1 M C 0.000 176.415 176.300 0.192 0.000 1.140 1 M CA 0.000 55.363 55.300 0.105 0.000 0.988 1 M CB 0.000 32.669 32.600 0.116 0.000 1.302 2 E N 3.072 123.331 120.200 0.097 0.000 1.972 2 E HA 0.076 4.522 4.350 0.160 0.000 0.292 2 E C -1.586 175.169 176.600 0.258 0.000 1.193 2 E CA 0.000 56.472 56.400 0.119 0.000 1.228 2 E CB -2.303 27.352 29.700 -0.074 0.000 1.167 2 E HN 0.345 8.728 8.360 0.038 0.000 0.479 3 K N -0.910 119.711 120.400 0.368 0.000 2.482 3 K HA 0.236 4.692 4.320 0.226 0.000 0.257 3 K C -1.098 175.587 176.600 0.142 0.000 0.969 3 K CA -1.388 55.038 56.287 0.230 0.000 0.842 3 K CB 2.635 35.211 32.500 0.127 0.000 1.359 3 K HN -0.099 8.345 8.250 0.443 0.072 0.441 4 K N -2.858 117.569 120.400 0.046 0.000 3.349 4 K HA -0.404 4.136 4.320 -0.037 -0.242 0.310 4 K C -0.659 175.798 176.600 -0.237 0.000 1.267 4 K CA 1.788 58.017 56.287 -0.097 0.000 0.920 4 K CB -1.451 30.946 32.500 -0.172 0.000 1.240 4 K HN 0.416 8.884 8.250 0.082 -0.169 0.453 5 F N -2.758 117.207 119.950 0.024 0.000 2.394 5 F HA -0.060 4.475 4.527 0.012 0.000 0.269 5 F C 0.986 176.795 175.800 0.015 0.000 1.012 5 F CA 1.479 59.489 58.000 0.016 0.000 1.138 5 F CB 0.118 39.126 39.000 0.012 0.000 1.140 5 F HN -0.565 7.804 8.300 0.265 0.090 0.623 6 L N -5.224 116.145 121.223 0.244 0.000 2.558 6 L HA 0.296 4.693 4.340 0.095 0.000 0.225 6 L C -0.339 176.603 176.870 0.121 0.000 1.128 6 L CA 0.989 55.905 54.840 0.127 0.000 0.868 6 L CB -0.095 42.015 42.059 0.086 0.000 1.006 6 L HN -0.515 7.900 8.230 0.309 0.000 0.454 7 D N 0.674 121.161 120.400 0.144 0.000 2.943 7 D HA 0.079 4.829 4.640 0.183 0.000 0.249 7 D C -1.190 175.163 176.300 0.089 0.000 1.231 7 D CA -0.573 53.512 54.000 0.143 0.000 0.979 7 D CB -1.268 39.620 40.800 0.147 0.000 1.053 7 D HN 0.441 8.931 8.370 0.167 -0.019 0.504 8 I N -5.915 114.699 120.570 0.074 0.000 3.597 8 I HA 0.194 4.387 4.170 0.038 0.000 0.323 8 I C -1.287 174.859 176.117 0.049 0.000 1.535 8 I CA -0.635 60.690 61.300 0.042 0.000 1.028 8 I CB 0.381 38.386 38.000 0.009 0.000 1.354 8 I HN -0.689 7.496 8.210 0.082 0.074 0.544 9 L N 3.977 125.249 121.223 0.081 0.000 2.418 9 L HA 0.087 4.454 4.340 0.045 0.000 0.274 9 L C -1.087 175.834 176.870 0.085 0.000 1.135 9 L CA 0.304 55.192 54.840 0.080 0.000 0.870 9 L CB -0.557 41.578 42.059 0.127 0.000 1.154 9 L HN -0.413 7.883 8.230 0.110 0.000 0.462 10 V N -3.026 116.919 119.914 0.052 0.000 3.130 10 V HA 0.767 5.097 4.120 0.090 -0.157 0.310 10 V C -0.467 175.646 176.094 0.030 0.000 1.158 10 V CA -3.391 58.944 62.300 0.057 0.000 1.029 10 V CB 3.282 35.129 31.823 0.040 0.000 1.057 10 V HN -0.285 7.920 8.190 0.025 0.000 0.436 11 C N 2.459 121.798 119.300 0.064 0.000 2.676 11 C HA 0.176 4.611 4.460 -0.042 0.000 0.416 11 C C 0.937 175.918 174.990 -0.016 0.000 1.299 11 C CA -1.915 57.128 59.018 0.041 0.000 2.048 11 C CB -0.698 27.137 27.740 0.159 0.000 2.713 11 C HN 0.006 8.292 8.230 0.093 0.000 0.624 12 P HA -0.052 4.338 4.420 -0.050 0.000 0.225 12 P C -1.115 176.183 177.300 -0.003 0.000 1.156 12 P CA 1.808 64.876 63.100 -0.053 0.000 0.787 12 P CB 0.215 31.861 31.700 -0.090 0.000 0.802 13 V N -3.904 116.026 119.914 0.028 0.000 2.635 13 V HA -0.007 4.129 4.120 0.027 0.000 0.233 13 V C 0.484 176.603 176.094 0.042 0.000 1.097 13 V CA 1.135 63.459 62.300 0.039 0.000 1.134 13 V CB 0.392 32.250 31.823 0.058 0.000 0.841 13 V HN -0.153 8.025 8.190 0.044 0.038 0.496 14 T N -5.276 109.314 114.554 0.060 0.000 2.995 14 T HA -0.174 4.201 4.350 0.042 0.000 0.269 14 T C 0.184 174.913 174.700 0.047 0.000 1.091 14 T CA 0.217 62.349 62.100 0.053 0.000 1.128 14 T CB 0.426 69.334 68.868 0.066 0.000 0.891 14 T HN -0.083 8.206 8.240 0.082 0.000 0.492 15 K N -3.827 116.603 120.400 0.050 0.000 3.088 15 K HA -0.327 4.247 4.320 0.036 -0.232 0.273 15 K C -0.669 175.960 176.600 0.049 0.000 1.111 15 K CA 0.390 56.701 56.287 0.039 0.000 0.803 15 K CB -2.381 30.134 32.500 0.024 0.000 1.226 15 K HN -0.200 7.976 8.250 0.056 0.107 0.485 16 G N -2.390 106.450 108.800 0.066 0.000 2.580 16 G HA2 0.036 4.028 3.960 0.054 0.000 0.278 16 G HA3 0.036 4.039 3.960 0.073 0.000 0.278 16 G C -0.666 174.286 174.900 0.087 0.000 1.212 16 G CA -0.793 44.349 45.100 0.069 0.000 0.939 16 G HN -0.580 7.713 8.290 0.077 0.044 0.513 17 R N -1.946 118.605 120.500 0.085 0.000 2.641 17 R HA 0.012 4.409 4.340 0.095 0.000 0.269 17 R C -0.334 176.050 176.300 0.140 0.000 1.074 17 R CA 0.357 56.517 56.100 0.101 0.000 1.133 17 R CB 0.695 31.049 30.300 0.089 0.000 1.029 17 R HN 0.059 8.373 8.270 0.072 0.000 0.488 18 L N 0.153 121.471 121.223 0.160 0.000 2.408 18 L HA 0.406 4.885 4.340 0.232 0.000 0.268 18 L C -0.771 176.218 176.870 0.198 0.000 0.986 18 L CA -1.168 53.800 54.840 0.213 0.000 0.820 18 L CB 3.034 45.243 42.059 0.249 0.000 1.303 18 L HN -0.336 7.980 8.230 0.142 0.000 0.411 19 E N 2.283 122.595 120.200 0.188 0.000 2.199 19 E HA 0.431 4.807 4.350 0.044 0.000 0.265 19 E C -1.363 175.296 176.600 0.098 0.000 0.882 19 E CA -1.736 54.697 56.400 0.055 0.000 0.759 19 E CB 2.166 31.818 29.700 -0.080 0.000 1.148 19 E HN 0.300 8.803 8.360 0.239 0.000 0.412 20 Y N 2.115 122.485 120.300 0.116 0.000 2.335 20 Y HA 0.642 5.478 4.550 0.187 -0.173 0.323 20 Y C -0.351 175.635 175.900 0.144 0.000 1.224 20 Y CA -2.295 55.886 58.100 0.134 0.000 1.241 20 Y CB 1.435 39.947 38.460 0.087 0.000 1.235 20 Y HN 0.250 8.349 8.280 -0.301 0.000 0.492 21 H N -1.400 117.719 119.070 0.082 0.000 2.600 21 H HA 0.425 4.984 4.556 0.005 0.000 0.357 21 H C -0.619 174.734 175.328 0.042 0.000 1.106 21 H CA -1.809 54.236 56.048 -0.006 0.000 1.193 21 H CB 2.570 32.238 29.762 -0.156 0.000 1.594 21 H HN -0.106 8.391 8.280 0.362 0.000 0.526 22 Q N 3.654 123.446 119.800 -0.014 0.000 2.677 22 Q HA -0.277 4.207 4.340 -0.050 -0.174 0.187 22 Q C 1.357 177.238 176.000 -0.199 0.000 1.146 22 Q CA 1.114 56.874 55.803 -0.070 0.000 1.224 22 Q CB 0.240 28.987 28.738 0.015 0.000 1.268 22 Q HN 0.404 8.723 8.270 0.082 0.000 0.674 23 D N -3.732 116.598 120.400 -0.116 0.000 3.821 23 D HA -0.324 4.278 4.640 -0.063 0.000 0.204 23 D C -0.222 176.007 176.300 -0.118 0.000 1.303 23 D CA 2.640 56.577 54.000 -0.104 0.000 2.340 23 D CB -0.772 39.968 40.800 -0.101 0.000 1.233 23 D HN 0.198 8.527 8.370 -0.069 0.000 0.420 24 K N -1.348 118.922 120.400 -0.218 0.000 2.360 24 K HA 0.082 4.357 4.320 -0.075 0.000 0.196 24 K C -1.161 175.353 176.600 -0.143 0.000 1.049 24 K CA -0.189 56.004 56.287 -0.156 0.000 1.049 24 K CB 1.306 33.728 32.500 -0.131 0.000 0.881 24 K HN -0.193 7.756 8.250 -0.372 0.078 0.542 25 Q N -5.242 114.432 119.800 -0.210 0.000 2.451 25 Q HA -0.414 3.966 4.340 -0.086 -0.091 0.305 25 Q C -1.396 174.590 176.000 -0.022 0.000 1.345 25 Q CA 0.722 56.466 55.803 -0.098 0.000 0.854 25 Q CB -3.011 25.703 28.738 -0.039 0.000 1.162 25 Q HN -0.319 7.605 8.270 -0.286 0.174 0.440 26 E N -2.727 117.424 120.200 -0.081 0.000 2.231 26 E HA 0.568 5.197 4.350 0.205 -0.156 0.277 26 E C -0.978 175.820 176.600 0.329 0.000 0.999 26 E CA -1.749 54.758 56.400 0.178 0.000 0.827 26 E CB 2.340 32.238 29.700 0.329 0.000 1.101 26 E HN -0.790 7.319 8.360 -0.419 0.000 0.393 27 L N 2.251 123.713 121.223 0.397 0.000 2.264 27 L HA 0.087 4.682 4.340 0.425 0.000 0.289 27 L C -0.914 176.295 176.870 0.564 0.000 1.044 27 L CA -0.872 54.240 54.840 0.453 0.000 0.807 27 L CB 1.113 43.448 42.059 0.460 0.000 1.192 27 L HN 0.886 9.228 8.230 0.374 0.112 0.425 28 W N 5.460 126.894 121.300 0.223 0.000 2.433 28 W HA 0.301 4.976 4.660 0.025 0.000 0.315 28 W C -1.082 175.501 176.519 0.107 0.000 1.087 28 W CA -1.923 55.487 57.345 0.108 0.000 1.205 28 W CB 1.708 31.209 29.460 0.069 0.000 1.288 28 W HN -0.164 8.348 8.180 0.554 0.000 0.504 29 S N 1.897 117.697 115.700 0.167 0.000 2.707 29 S HA 0.443 5.083 4.470 0.170 -0.068 0.303 29 S C -0.296 174.307 174.600 0.005 0.000 1.132 29 S CA -1.734 56.534 58.200 0.114 0.000 1.046 29 S CB 2.975 66.257 63.200 0.137 0.000 1.004 29 S HN 0.216 8.539 8.310 0.021 0.000 0.483 30 R N 6.542 127.054 120.500 0.021 0.000 2.161 30 R HA -0.104 4.189 4.340 -0.078 0.000 0.213 30 R C 0.715 177.007 176.300 -0.013 0.000 1.055 30 R CA 1.982 58.066 56.100 -0.028 0.000 0.996 30 R CB -0.177 30.112 30.300 -0.019 0.000 0.901 30 R HN 0.553 8.862 8.270 0.066 0.000 0.456 31 Q N -2.035 117.777 119.800 0.020 0.000 2.364 31 Q HA -0.168 4.180 4.340 0.014 0.000 0.207 31 Q C -0.552 175.463 176.000 0.026 0.000 0.970 31 Q CA 1.834 57.653 55.803 0.027 0.000 0.888 31 Q CB -0.942 27.825 28.738 0.048 0.000 0.951 31 Q HN 0.130 8.402 8.270 0.042 0.023 0.469 32 A N -2.402 120.431 122.820 0.022 0.000 2.390 32 A HA 0.093 4.429 4.320 0.026 0.000 0.225 32 A C -1.104 176.456 177.584 -0.040 0.000 1.232 32 A CA -0.393 51.654 52.037 0.018 0.000 0.964 32 A CB 0.766 19.812 19.000 0.077 0.000 1.064 32 A HN -0.364 7.750 8.150 0.017 0.045 0.525 33 K N -3.499 116.857 120.400 -0.073 0.000 3.160 33 K HA -0.363 3.908 4.320 -0.144 -0.038 0.280 33 K C -1.316 175.180 176.600 -0.172 0.000 1.154 33 K CA 1.146 57.360 56.287 -0.122 0.000 0.822 33 K CB -2.847 29.597 32.500 -0.094 0.000 1.239 33 K HN -0.322 7.774 8.250 -0.056 0.121 0.489 34 L N -4.607 116.487 121.223 -0.215 0.000 2.257 34 L HA 0.618 4.887 4.340 -0.259 -0.084 0.257 34 L C -1.627 175.000 176.870 -0.405 0.000 1.033 34 L CA -1.830 52.821 54.840 -0.316 0.000 0.835 34 L CB 4.949 46.781 42.059 -0.379 0.000 1.398 34 L HN -0.655 7.441 8.230 -0.182 0.026 0.429 35 A N -2.497 120.072 122.820 -0.420 0.000 2.398 35 A HA 0.888 5.340 4.320 -0.155 -0.225 0.301 35 A C -1.847 175.592 177.584 -0.241 0.000 1.041 35 A CA -1.559 50.341 52.037 -0.228 0.000 0.711 35 A CB 3.646 22.649 19.000 0.005 0.000 1.240 35 A HN 1.003 8.833 8.150 -0.371 0.098 0.420 36 Y N 1.344 121.764 120.300 0.200 0.000 2.387 36 Y HA 0.480 5.118 4.550 0.145 0.000 0.336 36 Y C -2.142 173.862 175.900 0.175 0.000 1.067 36 Y CA -2.726 55.473 58.100 0.165 0.000 1.114 36 Y CB 2.210 40.755 38.460 0.141 0.000 1.208 36 Y HN 0.500 8.766 8.280 0.149 0.103 0.458 37 P HA 0.520 5.225 4.420 0.199 -0.166 0.288 37 P C -1.534 175.887 177.300 0.201 0.000 1.267 37 P CA -0.873 62.371 63.100 0.240 0.000 0.815 37 P CB 1.356 33.198 31.700 0.236 0.000 0.989 38 I N 2.144 122.785 120.570 0.118 0.000 2.339 38 I HA 0.153 4.438 4.170 -0.024 -0.129 0.290 38 I C -0.551 175.578 176.117 0.021 0.000 0.994 38 I CA -2.111 59.203 61.300 0.024 0.000 1.191 38 I CB 1.109 39.099 38.000 -0.018 0.000 1.343 38 I HN 0.148 8.424 8.210 0.109 0.000 0.458 39 K N 8.463 128.848 120.400 -0.025 0.000 2.291 39 K HA 0.059 4.411 4.320 0.053 0.000 0.242 39 K C -0.373 176.204 176.600 -0.039 0.000 1.098 39 K CA -1.053 55.246 56.287 0.021 0.000 1.036 39 K CB -0.141 32.445 32.500 0.143 0.000 1.655 39 K HN 0.359 8.402 8.250 -0.141 0.122 0.432 40 D N 5.490 125.867 120.400 -0.039 0.000 3.012 40 D HA -0.278 4.331 4.640 -0.051 0.000 0.222 40 D C -0.305 175.948 176.300 -0.078 0.000 1.167 40 D CA 1.231 55.201 54.000 -0.050 0.000 0.854 40 D CB -0.446 40.337 40.800 -0.029 0.000 1.107 40 D HN 0.149 8.502 8.370 -0.028 0.000 0.421 41 G N -5.177 103.559 108.800 -0.107 0.000 2.205 41 G HA2 -0.318 3.557 3.960 -0.142 0.000 0.180 41 G HA3 -0.318 3.578 3.960 -0.107 0.000 0.180 41 G C -1.087 173.723 174.900 -0.149 0.000 1.004 41 G CA -0.270 44.755 45.100 -0.125 0.000 0.670 41 G HN -0.169 8.018 8.290 -0.105 0.040 0.496 42 I N 2.855 123.308 120.570 -0.194 0.000 2.361 42 I HA 0.341 4.351 4.170 -0.267 0.000 0.282 42 I C -1.725 174.113 176.117 -0.466 0.000 1.075 42 I CA -4.301 56.801 61.300 -0.329 0.000 1.205 42 I CB -0.149 37.614 38.000 -0.394 0.000 1.406 42 I HN -0.351 7.560 8.210 -0.165 0.200 0.481 43 P HA 0.136 4.647 4.420 -0.115 -0.161 0.267 43 P C -0.877 176.261 177.300 -0.270 0.000 1.209 43 P CA -0.774 62.200 63.100 -0.211 0.000 0.763 43 P CB -0.087 31.533 31.700 -0.133 0.000 0.816 44 Y N 6.687 127.011 120.300 0.039 0.000 2.931 44 Y HA 0.072 4.632 4.550 0.016 0.000 0.330 44 Y C -1.183 174.766 175.900 0.083 0.000 1.115 44 Y CA -1.072 57.056 58.100 0.047 0.000 1.283 44 Y CB -1.162 37.335 38.460 0.062 0.000 1.215 44 Y HN 0.727 9.076 8.280 0.114 0.000 0.534 45 M N -1.328 118.326 119.600 0.089 0.000 2.752 45 M HA 0.062 4.647 4.480 0.174 0.000 0.216 45 M C -1.228 175.145 176.300 0.123 0.000 1.261 45 M CA -0.656 54.629 55.300 -0.026 0.000 1.020 45 M CB -1.516 30.827 32.600 -0.427 0.000 1.686 45 M HN -0.197 8.097 8.290 0.007 0.000 0.447 46 L N 0.461 121.796 121.223 0.187 0.000 2.357 46 L HA 0.131 4.534 4.340 0.104 0.000 0.273 46 L C 1.815 178.760 176.870 0.125 0.000 1.080 46 L CA -0.826 54.094 54.840 0.134 0.000 0.803 46 L CB 1.061 43.191 42.059 0.117 0.000 1.174 46 L HN -0.991 7.258 8.230 0.248 0.130 0.443 47 E N 2.465 122.718 120.200 0.088 0.000 2.097 47 E HA -0.439 3.965 4.350 0.089 0.000 0.196 47 E C 0.994 177.626 176.600 0.053 0.000 1.000 47 E CA 3.268 59.711 56.400 0.071 0.000 0.804 47 E CB -0.364 29.364 29.700 0.047 0.000 0.740 47 E HN 0.519 8.924 8.360 0.074 0.000 0.454 48 N N -3.128 115.593 118.700 0.035 0.000 2.270 48 N HA -0.209 4.537 4.740 0.011 0.000 0.181 48 N C 0.859 176.376 175.510 0.012 0.000 1.016 48 N CA 1.799 54.856 53.050 0.012 0.000 0.870 48 N CB -0.022 38.459 38.487 -0.010 0.000 0.979 48 N HN 0.037 8.421 8.380 0.034 0.016 0.431 49 E N -2.284 117.934 120.200 0.030 0.000 2.431 49 E HA 0.073 4.428 4.350 0.007 0.000 0.200 49 E C -1.203 175.455 176.600 0.097 0.000 0.995 49 E CA -0.253 56.168 56.400 0.035 0.000 0.915 49 E CB 1.434 31.129 29.700 -0.008 0.000 0.930 49 E HN -0.699 7.557 8.360 0.049 0.133 0.496 50 A N -0.036 122.861 122.820 0.129 0.000 2.409 50 A HA 0.016 4.535 4.320 0.155 -0.107 0.267 50 A C -0.657 176.941 177.584 0.024 0.000 1.127 50 A CA 0.161 52.275 52.037 0.128 0.000 0.795 50 A CB 0.661 19.798 19.000 0.227 0.000 1.061 50 A HN -0.228 7.997 8.150 0.125 0.000 0.502 51 R N 3.171 123.656 120.500 -0.024 0.000 2.664 51 R HA 0.597 4.918 4.340 -0.031 0.000 0.286 51 R C -2.411 173.825 176.300 -0.108 0.000 0.967 51 R CA -4.395 51.678 56.100 -0.045 0.000 0.933 51 R CB 0.162 30.452 30.300 -0.018 0.000 1.146 51 R HN -0.072 8.180 8.270 -0.030 0.000 0.468 52 P HA 0.314 4.772 4.420 -0.161 -0.135 0.276 52 P C -1.027 176.167 177.300 -0.177 0.000 1.244 52 P CA -0.797 62.221 63.100 -0.137 0.000 0.801 52 P CB 1.115 32.756 31.700 -0.099 0.000 1.006 53 L N -0.127 120.955 121.223 -0.236 0.000 2.375 53 L HA 0.118 4.350 4.340 -0.331 -0.091 0.268 53 L C 0.540 177.262 176.870 -0.247 0.000 1.058 53 L CA -0.929 53.717 54.840 -0.324 0.000 0.803 53 L CB 2.422 44.187 42.059 -0.490 0.000 1.212 53 L HN 0.149 8.246 8.230 -0.221 0.000 0.451 54 S N 1.617 117.165 115.700 -0.253 0.000 2.669 54 S HA 0.168 4.553 4.470 -0.143 0.000 0.270 54 S C 0.326 174.813 174.600 -0.189 0.000 1.225 54 S CA -1.057 57.035 58.200 -0.180 0.000 0.991 54 S CB 1.817 64.933 63.200 -0.140 0.000 0.987 54 S HN 0.796 9.382 8.310 -0.308 -0.460 0.552 55 E N 2.113 122.233 120.200 -0.132 0.000 2.085 55 E HA -0.404 3.874 4.350 -0.120 0.000 0.194 55 E C 2.151 178.678 176.600 -0.121 0.000 0.994 55 E CA 4.161 60.493 56.400 -0.114 0.000 0.801 55 E CB -0.341 29.312 29.700 -0.078 0.000 0.743 55 E HN 0.677 8.972 8.360 -0.108 0.000 0.453 56 E N -1.173 118.960 120.200 -0.112 0.000 2.033 56 E HA -0.366 3.941 4.350 -0.071 0.000 0.199 56 E C 2.190 178.701 176.600 -0.149 0.000 1.011 56 E CA 3.323 59.663 56.400 -0.099 0.000 0.815 56 E CB -0.349 29.306 29.700 -0.075 0.000 0.755 56 E HN 0.353 8.652 8.360 -0.101 0.000 0.451 57 E N -1.165 118.882 120.200 -0.255 0.000 2.058 57 E HA -0.288 3.825 4.350 -0.396 0.000 0.194 57 E C 2.695 179.034 176.600 -0.434 0.000 0.997 57 E CA 2.378 58.485 56.400 -0.488 0.000 0.801 57 E CB -0.159 29.046 29.700 -0.825 0.000 0.746 57 E HN -0.758 7.456 8.360 -0.242 0.000 0.450 58 L N -1.741 119.279 121.223 -0.340 0.000 2.013 58 L HA -0.351 3.841 4.340 -0.246 0.000 0.212 58 L C 2.344 179.130 176.870 -0.140 0.000 1.073 58 L CA 2.848 57.552 54.840 -0.226 0.000 0.753 58 L CB -0.179 41.776 42.059 -0.173 0.000 0.890 58 L HN 0.344 8.268 8.230 -0.334 0.106 0.432 59 K N -1.713 118.617 120.400 -0.116 0.000 2.211 59 K HA -0.255 4.032 4.320 -0.055 0.000 0.203 59 K C 1.812 178.376 176.600 -0.061 0.000 1.050 59 K CA 2.640 58.886 56.287 -0.069 0.000 0.945 59 K CB -0.155 32.314 32.500 -0.051 0.000 0.732 59 K HN 0.422 8.406 8.250 -0.131 0.188 0.451 60 A N -3.162 119.611 122.820 -0.080 0.000 2.276 60 A HA 0.019 4.293 4.320 -0.076 0.000 0.212 60 A C -0.148 177.385 177.584 -0.085 0.000 1.230 60 A CA 0.523 52.519 52.037 -0.069 0.000 0.844 60 A CB -0.564 18.433 19.000 -0.005 0.000 0.860 60 A HN -0.434 7.493 8.150 -0.114 0.154 0.486 61 L N -2.910 118.275 121.223 -0.063 0.000 2.965 61 L HA 0.247 4.629 4.340 0.069 0.000 0.254 61 L C 0.374 177.215 176.870 -0.048 0.000 1.220 61 L CA -0.667 54.171 54.840 -0.003 0.000 1.023 61 L CB -0.457 41.618 42.059 0.028 0.000 1.355 61 L HN -0.747 7.227 8.230 -0.073 0.211 0.545 62 E N -0.117 120.034 120.200 -0.082 0.000 2.274 62 E HA -0.205 4.143 4.350 -0.004 0.000 0.194 62 E C -0.391 176.229 176.600 0.034 0.000 0.996 62 E CA 1.416 57.812 56.400 -0.007 0.000 0.840 62 E CB 0.594 30.334 29.700 0.066 0.000 0.772 62 E HN -0.232 7.970 8.360 -0.117 0.088 0.491 63 H N -7.005 112.060 119.070 -0.008 0.000 2.960 63 H HA 0.144 4.582 4.556 -0.198 0.000 0.323 63 H C -1.490 173.809 175.328 -0.049 0.000 1.326 63 H CA -2.053 53.948 56.048 -0.078 0.000 1.124 63 H CB 0.764 30.526 29.762 -0.001 0.000 1.853 63 H HN -1.024 7.002 8.280 -0.348 0.045 0.536 64 H N -0.943 118.234 119.070 0.178 0.000 2.964 64 H HA -0.173 4.610 4.556 -0.101 -0.287 0.328 64 H C 0.165 175.560 175.328 0.110 0.000 1.030 64 H CA 1.005 57.068 56.048 0.025 0.000 1.445 64 H CB 0.130 29.853 29.762 -0.064 0.000 1.449 64 H HN 0.189 8.436 8.280 -0.055 0.000 0.581 65 H N 4.169 123.321 119.070 0.136 0.000 2.541 65 H HA 0.235 4.841 4.556 0.084 0.000 0.316 65 H C -0.684 174.688 175.328 0.073 0.000 1.043 65 H CA -1.032 55.040 56.048 0.040 0.000 1.232 65 H CB 0.582 30.289 29.762 -0.092 0.000 1.406 65 H HN 0.546 9.011 8.280 -0.435 -0.445 0.469 66 H N 2.961 122.015 119.070 -0.026 0.000 2.899 66 H HA -0.343 4.132 4.556 -0.135 0.000 0.282 66 H C -1.307 173.954 175.328 -0.111 0.000 1.198 66 H CA 0.799 56.793 56.048 -0.090 0.000 1.140 66 H CB -1.500 28.236 29.762 -0.043 0.000 1.317 66 H HN 0.699 9.039 8.280 0.099 0.000 0.375 67 H N -2.751 116.192 119.070 -0.211 0.000 2.512 67 H HA -0.098 4.312 4.556 -0.243 0.000 0.279 67 H C -0.746 174.499 175.328 -0.139 0.000 0.999 67 H CA 1.320 57.248 56.048 -0.201 0.000 1.283 67 H CB 0.526 30.183 29.762 -0.175 0.000 1.421 67 H HN 0.257 8.514 8.280 0.023 0.038 0.554 68 H N 0.000 119.019 119.070 -0.084 0.000 0.000 68 H HA 0.000 4.454 4.556 -0.171 0.000 0.000 68 H CA 0.000 55.979 56.048 -0.115 0.000 0.000 68 H CB 0.000 29.750 29.762 -0.020 0.000 0.000 68 H HN 0.000 8.058 8.280 -0.319 0.030 0.000