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 2kvt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPTKPPYPRE AYIVTIEKGK PGQTVTWYQL RADHPKPDSL ISEHPTAQEA DATA SEQUENCE MDAKKRYEDP DKELEHHHHH H 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 4.477 4.480 -0.005 0.000 0.000 1 M C 0.000 176.296 176.300 -0.007 0.000 0.000 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.000 1 M CB 0.000 32.596 32.600 -0.006 0.000 0.000 2 P HA 0.292 4.706 4.420 -0.010 0.000 0.287 2 P C -1.068 176.228 177.300 -0.007 0.000 1.270 2 P CA -0.245 62.850 63.100 -0.008 0.000 0.844 2 P CB 0.708 32.404 31.700 -0.007 0.000 1.068 3 T N -0.175 114.373 114.554 -0.009 0.000 2.971 3 T HA 0.117 4.464 4.350 -0.006 0.000 0.304 3 T C -0.698 173.996 174.700 -0.010 0.000 1.038 3 T CA 0.051 62.147 62.100 -0.008 0.000 1.007 3 T CB 0.788 69.652 68.868 -0.007 0.000 1.055 3 T HN -0.008 8.225 8.240 -0.011 0.000 0.451 4 K N 7.710 128.106 120.400 -0.008 0.000 2.389 4 K HA 0.400 4.712 4.320 -0.014 0.000 0.261 4 K C -2.020 174.577 176.600 -0.005 0.000 1.014 4 K CA -2.265 54.017 56.287 -0.010 0.000 0.920 4 K CB 0.872 33.366 32.500 -0.011 0.000 1.149 4 K HN 0.251 8.498 8.250 -0.006 0.000 0.444 5 P HA 0.291 4.727 4.420 0.026 0.000 0.274 5 P C -1.469 175.844 177.300 0.021 0.000 1.246 5 P CA -1.150 61.963 63.100 0.023 0.000 0.795 5 P CB -0.126 31.595 31.700 0.035 0.000 1.006 6 P HA -0.131 4.240 4.420 -0.081 0.000 0.221 6 P C -1.242 175.947 177.300 -0.185 0.000 1.145 6 P CA 1.323 64.399 63.100 -0.041 0.000 0.795 6 P CB 0.430 32.153 31.700 0.038 0.000 0.775 7 Y N -1.201 119.122 120.300 0.037 0.000 2.805 7 Y HA 0.168 4.807 4.550 0.149 0.000 0.339 7 Y C -2.058 173.736 175.900 -0.176 0.000 1.012 7 Y CA -2.678 55.456 58.100 0.058 0.000 1.262 7 Y CB -0.363 38.209 38.460 0.187 0.000 1.100 7 Y HN -0.661 7.735 8.280 0.251 0.035 0.559 8 P HA 0.031 4.388 4.420 -0.105 0.000 0.271 8 P C -1.189 175.892 177.300 -0.366 0.000 1.233 8 P CA -0.802 62.199 63.100 -0.165 0.000 0.789 8 P CB 0.570 32.232 31.700 -0.063 0.000 0.951 9 R N -0.836 119.553 120.500 -0.185 0.000 2.612 9 R HA -0.043 4.217 4.340 -0.133 0.000 0.273 9 R C -1.293 175.074 176.300 0.111 0.000 1.376 9 R CA -0.115 55.914 56.100 -0.117 0.000 1.171 9 R CB -1.433 28.734 30.300 -0.222 0.000 1.151 9 R HN 0.304 8.501 8.270 -0.123 0.000 0.560 10 E N 5.030 125.405 120.200 0.292 0.000 2.222 10 E HA 0.523 5.242 4.350 0.305 -0.186 0.267 10 E C -1.901 174.953 176.600 0.423 0.000 0.884 10 E CA -1.637 54.984 56.400 0.367 0.000 0.764 10 E CB 4.079 33.957 29.700 0.297 0.000 1.169 10 E HN -0.450 8.043 8.360 0.222 0.000 0.413 11 A N 4.426 127.399 122.820 0.255 0.000 2.437 11 A HA 0.399 4.641 4.320 -0.131 0.000 0.288 11 A C -2.224 175.423 177.584 0.104 0.000 1.201 11 A CA -1.568 50.452 52.037 -0.029 0.000 0.795 11 A CB 3.496 22.312 19.000 -0.307 0.000 1.359 11 A HN 0.587 9.232 8.150 0.269 -0.334 0.435 12 Y N -4.702 115.597 120.300 -0.002 0.000 2.744 12 Y HA 0.522 5.099 4.550 0.045 0.000 0.330 12 Y C -2.719 173.202 175.900 0.034 0.000 1.263 12 Y CA -1.846 56.271 58.100 0.028 0.000 1.065 12 Y CB 1.865 40.343 38.460 0.030 0.000 1.306 12 Y HN 0.844 8.754 8.280 -0.617 0.000 0.459 13 I N -1.299 119.459 120.570 0.313 0.000 2.603 13 I HA 0.557 4.962 4.170 0.146 -0.147 0.300 13 I C -0.811 175.478 176.117 0.287 0.000 1.017 13 I CA -1.164 60.277 61.300 0.236 0.000 1.098 13 I CB 2.841 40.980 38.000 0.231 0.000 1.279 13 I HN -0.152 8.283 8.210 0.375 0.000 0.437 14 V N 6.277 126.319 119.914 0.213 0.000 2.483 14 V HA 0.394 4.602 4.120 0.147 0.000 0.297 14 V C -1.274 174.854 176.094 0.058 0.000 1.027 14 V CA -1.453 60.937 62.300 0.150 0.000 0.855 14 V CB 3.041 34.952 31.823 0.148 0.000 0.995 14 V HN 0.902 9.203 8.190 0.185 0.000 0.424 15 T N 5.493 120.032 114.554 -0.025 0.000 2.729 15 T HA 0.445 4.717 4.350 -0.380 -0.150 0.296 15 T C -0.296 174.335 174.700 -0.115 0.000 0.928 15 T CA -0.663 61.314 62.100 -0.205 0.000 1.045 15 T CB 0.059 68.775 68.868 -0.253 0.000 0.902 15 T HN 0.097 8.343 8.240 0.011 0.000 0.500 16 I N 1.700 122.217 120.570 -0.088 0.000 3.264 16 I HA 0.662 4.817 4.170 -0.025 0.000 0.309 16 I C -1.819 174.311 176.117 0.021 0.000 1.099 16 I CA -2.573 58.717 61.300 -0.017 0.000 0.989 16 I CB 3.747 41.751 38.000 0.008 0.000 1.250 16 I HN 0.851 8.993 8.210 -0.115 0.000 0.478 17 E N 0.167 120.386 120.200 0.031 0.000 2.266 17 E HA 0.786 5.416 4.350 0.135 -0.199 0.268 17 E C -1.047 175.578 176.600 0.043 0.000 0.879 17 E CA -1.404 55.037 56.400 0.069 0.000 0.762 17 E CB 3.140 32.862 29.700 0.036 0.000 1.199 17 E HN 0.117 8.481 8.360 0.007 0.000 0.422 18 K N 0.452 120.904 120.400 0.086 0.000 2.372 18 K HA 0.469 4.752 4.320 -0.061 0.000 0.251 18 K C -0.767 175.853 176.600 0.034 0.000 1.055 18 K CA -1.251 55.022 56.287 -0.024 0.000 0.879 18 K CB 3.295 35.641 32.500 -0.256 0.000 1.384 18 K HN 0.419 8.794 8.250 0.209 0.000 0.465 19 G N 0.212 109.007 108.800 -0.008 0.000 2.516 19 G HA2 -0.323 3.645 3.960 0.013 0.000 0.220 19 G HA3 -0.323 3.671 3.960 0.057 0.000 0.220 19 G C -1.245 173.660 174.900 0.008 0.000 1.165 19 G CA -0.424 44.688 45.100 0.021 0.000 1.013 19 G HN 0.048 8.303 8.290 -0.059 0.000 0.590 20 K N 2.746 123.157 120.400 0.019 0.000 2.144 20 K HA 0.404 4.727 4.320 0.004 0.000 0.270 20 K C -1.090 175.516 176.600 0.010 0.000 1.005 20 K CA -2.256 54.037 56.287 0.011 0.000 0.932 20 K CB 0.291 32.800 32.500 0.015 0.000 1.021 20 K HN -0.222 8.048 8.250 0.032 0.000 0.462 21 P HA -0.119 4.301 4.420 0.000 0.000 0.217 21 P C 0.010 177.314 177.300 0.006 0.000 1.148 21 P CA 1.329 64.430 63.100 0.002 0.000 0.828 21 P CB 0.536 32.235 31.700 -0.001 0.000 0.783 22 G N -2.861 105.943 108.800 0.008 0.000 2.559 22 G HA2 -0.011 3.954 3.960 0.008 0.000 0.209 22 G HA3 -0.011 3.954 3.960 0.009 0.000 0.209 22 G C -0.110 174.799 174.900 0.015 0.000 1.151 22 G CA 0.016 45.121 45.100 0.010 0.000 0.824 22 G HN -0.359 7.917 8.290 0.008 0.019 0.543 23 Q N 2.313 122.124 119.800 0.018 0.000 2.571 23 Q HA 0.270 4.624 4.340 0.024 0.000 0.222 23 Q C -0.898 175.123 176.000 0.036 0.000 1.167 23 Q CA -1.634 54.184 55.803 0.026 0.000 0.966 23 Q CB -1.412 27.342 28.738 0.026 0.000 1.274 23 Q HN -0.068 8.212 8.270 0.016 0.000 0.552 24 T N -0.993 113.584 114.554 0.039 0.000 2.922 24 T HA 0.619 5.187 4.350 0.060 -0.182 0.285 24 T C -0.013 174.735 174.700 0.080 0.000 1.005 24 T CA -1.729 60.404 62.100 0.056 0.000 1.061 24 T CB 1.442 70.336 68.868 0.043 0.000 1.007 24 T HN -0.355 7.904 8.240 0.031 0.000 0.502 25 V N 1.952 121.948 119.914 0.136 0.000 2.769 25 V HA 0.305 4.482 4.120 0.096 0.000 0.312 25 V C -0.708 175.514 176.094 0.214 0.000 1.061 25 V CA -1.753 60.646 62.300 0.166 0.000 0.931 25 V CB 3.156 35.123 31.823 0.240 0.000 1.010 25 V HN 0.786 8.961 8.190 0.154 0.108 0.433 26 T N 7.039 121.640 114.554 0.077 0.000 2.814 26 T HA 0.101 4.598 4.350 0.040 -0.123 0.297 26 T C -0.812 173.860 174.700 -0.047 0.000 0.956 26 T CA 1.373 63.483 62.100 0.017 0.000 1.123 26 T CB 0.534 69.383 68.868 -0.032 0.000 0.902 26 T HN 0.333 8.590 8.240 0.028 0.000 0.528 27 W N 5.733 126.970 121.300 -0.106 0.000 2.950 27 W HA 0.197 4.940 4.660 0.138 0.000 0.340 27 W C -2.063 174.355 176.519 -0.168 0.000 1.139 27 W CA -0.772 56.561 57.345 -0.020 0.000 1.188 27 W CB 4.116 33.576 29.460 -0.000 0.000 1.426 27 W HN 0.781 9.029 8.180 0.113 0.000 0.531 28 Y N -0.392 120.064 120.300 0.261 0.000 2.328 28 Y HA 0.462 5.257 4.550 0.151 -0.154 0.333 28 Y C -0.708 175.298 175.900 0.177 0.000 0.958 28 Y CA -1.359 56.847 58.100 0.176 0.000 1.167 28 Y CB 1.653 40.186 38.460 0.122 0.000 1.151 28 Y HN 0.994 9.522 8.280 0.584 0.102 0.470 29 Q N 2.722 122.653 119.800 0.219 0.000 2.290 29 Q HA 0.374 4.895 4.340 0.113 -0.113 0.259 29 Q C -1.354 174.693 176.000 0.079 0.000 0.941 29 Q CA -1.131 54.744 55.803 0.120 0.000 0.912 29 Q CB 2.850 31.623 28.738 0.058 0.000 1.244 29 Q HN 1.021 9.290 8.270 0.169 0.103 0.441 30 L N 6.893 128.131 121.223 0.025 0.000 2.283 30 L HA 0.357 4.808 4.340 -0.054 -0.143 0.287 30 L C -2.126 174.615 176.870 -0.215 0.000 1.073 30 L CA -0.568 54.233 54.840 -0.064 0.000 0.822 30 L CB 0.746 42.795 42.059 -0.016 0.000 1.186 30 L HN 0.791 9.038 8.230 0.027 0.000 0.436 31 R N 5.431 125.675 120.500 -0.426 0.000 2.807 31 R HA 0.922 5.183 4.340 -0.408 -0.166 0.276 31 R C -1.849 173.788 176.300 -1.106 0.000 0.979 31 R CA -2.372 53.361 56.100 -0.612 0.000 0.928 31 R CB 4.814 34.859 30.300 -0.424 0.000 1.191 31 R HN 0.231 8.227 8.270 -0.458 0.000 0.471 32 A N 0.009 122.398 122.820 -0.719 0.000 2.435 32 A HA 0.567 4.528 4.320 -0.599 0.000 0.304 32 A C -0.301 177.228 177.584 -0.091 0.000 1.064 32 A CA -1.753 49.986 52.037 -0.496 0.000 0.727 32 A CB 2.781 21.423 19.000 -0.596 0.000 1.284 32 A HN -0.143 7.729 8.150 -0.464 0.000 0.415 33 D N 1.216 121.694 120.400 0.130 0.000 2.309 33 D HA -0.223 4.455 4.640 0.063 0.000 0.212 33 D C -0.537 175.576 176.300 -0.312 0.000 0.968 33 D CA 3.072 57.041 54.000 -0.051 0.000 0.882 33 D CB 0.451 41.159 40.800 -0.154 0.000 0.918 33 D HN 0.446 8.974 8.370 0.263 0.000 0.503 34 H N -2.553 116.607 119.070 0.151 0.000 2.547 34 H HA 0.285 4.924 4.556 0.139 0.000 0.342 34 H C -1.006 174.416 175.328 0.156 0.000 1.048 34 H CA -2.853 53.301 56.048 0.176 0.000 1.204 34 H CB 1.367 31.286 29.762 0.261 0.000 1.493 34 H HN -0.706 7.611 8.280 0.178 0.070 0.511 35 P HA 0.049 4.590 4.420 0.200 0.000 0.235 35 P C -0.962 176.365 177.300 0.045 0.000 1.177 35 P CA 0.751 63.940 63.100 0.148 0.000 0.785 35 P CB 0.607 32.389 31.700 0.136 0.000 0.885 36 K N -3.403 117.012 120.400 0.026 0.000 2.498 36 K HA 0.442 4.755 4.320 -0.011 0.000 0.254 36 K C -2.003 174.599 176.600 0.003 0.000 0.933 36 K CA -3.086 53.203 56.287 0.002 0.000 0.806 36 K CB 2.518 35.022 32.500 0.006 0.000 1.301 36 K HN -0.697 7.532 8.250 0.038 0.044 0.432 37 P HA -0.039 4.632 4.420 0.144 -0.164 0.237 37 P C -0.876 176.474 177.300 0.083 0.000 1.178 37 P CA 1.054 64.212 63.100 0.096 0.000 0.766 37 P CB 0.215 31.972 31.700 0.096 0.000 0.876 38 D N -5.921 114.497 120.400 0.030 0.000 2.349 38 D HA -0.118 4.539 4.640 0.028 0.000 0.214 38 D C -0.697 175.593 176.300 -0.017 0.000 1.063 38 D CA -0.504 53.504 54.000 0.013 0.000 0.847 38 D CB -0.525 40.280 40.800 0.008 0.000 0.933 38 D HN -0.030 8.291 8.370 0.020 0.061 0.513 39 S N 1.681 117.361 115.700 -0.033 0.000 2.437 39 S HA -0.076 4.372 4.470 -0.037 0.000 0.304 39 S C -0.793 173.748 174.600 -0.098 0.000 1.167 39 S CA 0.658 58.826 58.200 -0.054 0.000 1.106 39 S CB 0.105 63.278 63.200 -0.045 0.000 1.099 39 S HN -0.302 7.808 8.310 -0.024 0.185 0.524 40 L N 9.209 130.386 121.223 -0.076 0.000 2.313 40 L HA 0.113 4.504 4.340 -0.118 -0.122 0.282 40 L C -0.450 176.369 176.870 -0.084 0.000 1.092 40 L CA 0.213 55.000 54.840 -0.088 0.000 0.831 40 L CB 1.065 43.086 42.059 -0.064 0.000 1.159 40 L HN 0.087 8.285 8.230 -0.055 0.000 0.442 41 I N 7.130 127.635 120.570 -0.107 0.000 2.385 41 I HA -0.015 4.127 4.170 -0.047 0.000 0.244 41 I C 0.324 176.413 176.117 -0.046 0.000 1.089 41 I CA 0.607 61.865 61.300 -0.071 0.000 1.410 41 I CB 0.472 38.414 38.000 -0.096 0.000 1.117 41 I HN 1.031 9.156 8.210 -0.142 0.000 0.429 42 S N -3.384 112.279 115.700 -0.062 0.000 2.565 42 S HA 0.129 4.535 4.470 -0.106 0.000 0.269 42 S C -2.406 172.091 174.600 -0.172 0.000 1.153 42 S CA -0.347 57.785 58.200 -0.113 0.000 0.835 42 S CB 1.451 64.603 63.200 -0.080 0.000 1.122 42 S HN -0.730 7.540 8.310 -0.067 0.000 0.462 43 E N 2.109 122.147 120.200 -0.271 0.000 2.199 43 E HA 0.743 5.253 4.350 0.007 -0.155 0.269 43 E C -0.860 175.593 176.600 -0.245 0.000 0.899 43 E CA -1.088 55.247 56.400 -0.108 0.000 0.772 43 E CB 2.650 32.369 29.700 0.031 0.000 1.155 43 E HN 0.258 8.445 8.360 -0.288 0.000 0.408 44 H N 3.336 122.610 119.070 0.340 0.000 2.894 44 H HA 0.395 5.059 4.556 0.180 0.000 0.367 44 H C -1.437 173.914 175.328 0.039 0.000 1.144 44 H CA -2.116 54.039 56.048 0.178 0.000 1.180 44 H CB 3.407 33.203 29.762 0.057 0.000 1.758 44 H HN 0.769 9.253 8.280 0.341 0.000 0.541 45 P HA 0.080 3.951 4.420 -0.915 0.000 0.231 45 P C -0.742 176.467 177.300 -0.151 0.000 1.168 45 P CA 0.586 63.324 63.100 -0.602 0.000 0.779 45 P CB 0.810 32.000 31.700 -0.850 0.000 0.844 46 T N -3.123 111.337 114.554 -0.157 0.000 2.885 46 T HA 0.168 4.357 4.350 -0.269 0.000 0.285 46 T C 0.212 174.507 174.700 -0.676 0.000 1.019 46 T CA -2.667 59.244 62.100 -0.315 0.000 1.010 46 T CB 2.916 71.649 68.868 -0.224 0.000 1.022 46 T HN -0.870 7.258 8.240 -0.101 0.051 0.466 47 A N 3.523 125.756 122.820 -0.977 0.000 1.902 47 A HA -0.372 3.044 4.320 -1.508 0.000 0.217 47 A C 2.052 179.385 177.584 -0.419 0.000 1.181 47 A CA 3.374 54.828 52.037 -0.971 0.000 0.623 47 A CB -0.968 17.666 19.000 -0.610 0.000 0.818 47 A HN 0.679 8.392 8.150 -0.729 0.000 0.443 48 Q N -0.817 118.805 119.800 -0.297 0.000 2.061 48 Q HA -0.326 3.922 4.340 -0.153 0.000 0.204 48 Q C 2.065 177.943 176.000 -0.203 0.000 0.984 48 Q CA 2.993 58.680 55.803 -0.194 0.000 0.846 48 Q CB -0.862 27.784 28.738 -0.154 0.000 0.902 48 Q HN 0.394 8.482 8.270 -0.302 0.000 0.421 49 E N -0.891 119.148 120.200 -0.269 0.000 2.160 49 E HA -0.356 3.776 4.350 -0.362 0.000 0.195 49 E C 2.103 178.506 176.600 -0.329 0.000 0.991 49 E CA 2.869 59.023 56.400 -0.410 0.000 0.810 49 E CB -0.532 28.787 29.700 -0.634 0.000 0.742 49 E HN -0.521 7.676 8.360 -0.272 0.000 0.466 50 A N -0.436 122.300 122.820 -0.140 0.000 1.898 50 A HA -0.200 4.242 4.320 0.202 0.000 0.216 50 A C 2.310 179.901 177.584 0.011 0.000 1.181 50 A CA 2.888 54.952 52.037 0.044 0.000 0.620 50 A CB -0.464 18.584 19.000 0.079 0.000 0.819 50 A HN -0.757 7.159 8.150 -0.206 0.110 0.442 51 M N -1.670 117.905 119.600 -0.041 0.000 2.132 51 M HA -0.471 4.021 4.480 0.019 0.000 0.263 51 M C 2.046 178.338 176.300 -0.012 0.000 1.065 51 M CA 4.341 59.632 55.300 -0.015 0.000 1.122 51 M CB -0.219 32.361 32.600 -0.033 0.000 1.365 51 M HN -0.079 8.154 8.290 -0.095 0.000 0.411 52 D N -0.666 119.703 120.400 -0.051 0.000 2.097 52 D HA -0.385 4.240 4.640 -0.025 0.000 0.195 52 D C 1.949 178.243 176.300 -0.009 0.000 0.989 52 D CA 3.800 57.773 54.000 -0.043 0.000 0.827 52 D CB 0.660 41.408 40.800 -0.087 0.000 0.966 52 D HN 0.021 8.338 8.370 -0.088 0.000 0.456 53 A N -0.407 122.408 122.820 -0.008 0.000 1.940 53 A HA -0.316 4.047 4.320 0.070 0.000 0.219 53 A C 1.804 179.445 177.584 0.096 0.000 1.176 53 A CA 3.111 55.190 52.037 0.070 0.000 0.631 53 A CB -0.698 18.404 19.000 0.170 0.000 0.814 53 A HN -0.010 7.996 8.150 -0.062 0.108 0.446 54 K N -1.866 118.580 120.400 0.077 0.000 2.063 54 K HA -0.428 3.947 4.320 0.091 0.000 0.208 54 K C 2.180 178.861 176.600 0.134 0.000 1.048 54 K CA 3.286 59.631 56.287 0.096 0.000 0.928 54 K CB -0.291 32.252 32.500 0.072 0.000 0.713 54 K HN -0.139 8.145 8.250 0.056 0.000 0.442 55 K N -1.838 118.612 120.400 0.084 0.000 2.057 55 K HA -0.288 4.077 4.320 0.076 0.000 0.207 55 K C 2.729 179.372 176.600 0.071 0.000 1.049 55 K CA 3.229 59.557 56.287 0.069 0.000 0.931 55 K CB -0.236 32.284 32.500 0.035 0.000 0.714 55 K HN -0.447 7.759 8.250 0.058 0.079 0.440 56 R N -1.873 118.672 120.500 0.075 0.000 2.127 56 R HA -0.283 4.081 4.340 0.040 0.000 0.238 56 R C 1.842 178.199 176.300 0.095 0.000 1.134 56 R CA 2.619 58.761 56.100 0.070 0.000 0.975 56 R CB -0.644 29.699 30.300 0.073 0.000 0.865 56 R HN -0.193 8.045 8.270 0.069 0.074 0.447 57 Y N -0.968 119.341 120.300 0.016 0.000 2.286 57 Y HA -0.300 4.257 4.550 0.012 0.000 0.293 57 Y C 1.586 177.495 175.900 0.016 0.000 1.124 57 Y CA 3.290 61.399 58.100 0.015 0.000 1.178 57 Y CB 0.552 39.021 38.460 0.015 0.000 1.010 57 Y HN -0.384 7.925 8.280 0.242 0.116 0.536 58 E N -3.326 116.906 120.200 0.053 0.000 2.340 58 E HA -0.055 4.205 4.350 -0.150 0.000 0.194 58 E C -0.277 176.293 176.600 -0.050 0.000 0.996 58 E CA 0.704 57.093 56.400 -0.019 0.000 0.869 58 E CB 0.851 30.616 29.700 0.108 0.000 0.835 58 E HN -0.628 7.728 8.360 0.160 0.100 0.493 59 D N 0.577 120.961 120.400 -0.026 0.000 2.344 59 D HA 0.224 4.851 4.640 -0.021 0.000 0.244 59 D C -0.110 176.160 176.300 -0.050 0.000 1.134 59 D CA -1.498 52.486 54.000 -0.027 0.000 0.930 59 D CB 0.407 41.202 40.800 -0.008 0.000 1.175 59 D HN -0.134 8.136 8.370 -0.000 0.100 0.437 60 P HA -0.106 4.280 4.420 -0.055 0.000 0.231 60 P C -0.491 176.786 177.300 -0.039 0.000 1.158 60 P CA 1.089 64.163 63.100 -0.043 0.000 0.763 60 P CB 0.156 31.838 31.700 -0.030 0.000 0.805 61 D N -2.246 118.135 120.400 -0.031 0.000 2.144 61 D HA -0.218 4.410 4.640 -0.021 0.000 0.200 61 D C 0.204 176.486 176.300 -0.030 0.000 0.978 61 D CA 2.452 56.437 54.000 -0.024 0.000 0.833 61 D CB -0.162 40.630 40.800 -0.013 0.000 0.961 61 D HN 0.198 8.469 8.370 -0.028 0.082 0.470 62 K N 1.338 121.710 120.400 -0.045 0.000 2.228 62 K HA -0.037 4.262 4.320 -0.036 0.000 0.284 62 K C -0.518 176.038 176.600 -0.074 0.000 1.088 62 K CA -0.913 55.338 56.287 -0.059 0.000 0.941 62 K CB -1.079 31.367 32.500 -0.090 0.000 1.158 62 K HN -0.646 7.574 8.250 -0.051 0.000 0.438 63 E N 6.143 126.312 120.200 -0.050 0.000 2.369 63 E HA -0.097 4.226 4.350 -0.044 0.000 0.255 63 E C -0.440 176.138 176.600 -0.037 0.000 1.172 63 E CA -0.931 55.444 56.400 -0.042 0.000 0.932 63 E CB 0.573 30.253 29.700 -0.033 0.000 1.040 63 E HN -0.121 8.215 8.360 -0.040 0.000 0.454 64 L N 0.529 121.747 121.223 -0.009 0.000 2.678 64 L HA -0.151 4.234 4.340 0.076 0.000 0.276 64 L C 0.118 177.000 176.870 0.020 0.000 1.142 64 L CA 0.603 55.474 54.840 0.050 0.000 0.961 64 L CB -0.966 41.140 42.059 0.078 0.000 1.291 64 L HN 0.240 8.463 8.230 -0.012 0.000 0.476 65 E N 2.885 123.058 120.200 -0.045 0.000 2.419 65 E HA -0.033 4.242 4.350 -0.125 0.000 0.190 65 E C -0.752 175.742 176.600 -0.177 0.000 1.040 65 E CA -0.934 55.388 56.400 -0.129 0.000 0.900 65 E CB 0.141 29.767 29.700 -0.125 0.000 1.054 65 E HN 0.336 8.660 8.360 -0.060 0.000 0.462 66 H N 0.070 119.115 119.070 -0.042 0.000 2.955 66 H HA -0.018 4.567 4.556 0.049 0.000 0.290 66 H C 0.204 175.521 175.328 -0.019 0.000 1.047 66 H CA 0.288 56.334 56.048 -0.003 0.000 1.484 66 H CB -0.164 29.597 29.762 -0.002 0.000 1.501 66 H HN -0.379 7.903 8.280 0.145 0.085 0.521 67 H N 4.205 123.324 119.070 0.081 0.000 3.107 67 H HA -0.109 4.519 4.556 0.121 0.000 0.301 67 H C -0.024 175.369 175.328 0.108 0.000 0.981 67 H CA 0.045 56.147 56.048 0.089 0.000 1.443 67 H CB 0.608 30.399 29.762 0.049 0.000 1.479 67 H HN 0.409 8.883 8.280 0.324 0.000 0.564 68 H N 6.254 125.408 119.070 0.141 0.000 3.217 68 H HA -0.311 4.302 4.556 0.094 0.000 0.272 68 H C 0.826 176.291 175.328 0.227 0.000 0.929 68 H CA 1.502 57.632 56.048 0.137 0.000 1.425 68 H CB 0.211 30.034 29.762 0.100 0.000 1.505 68 H HN 0.426 8.876 8.280 0.283 0.000 0.542 69 H N 7.178 126.081 119.070 -0.278 0.000 2.741 69 H HA -0.407 4.084 4.556 -0.109 0.000 0.305 69 H C -1.383 173.973 175.328 0.046 0.000 1.169 69 H CA 0.959 56.876 56.048 -0.219 0.000 1.144 69 H CB -1.476 28.001 29.762 -0.474 0.000 1.397 69 H HN 0.719 8.984 8.280 -0.025 0.000 0.409 70 H N -7.317 111.737 119.070 -0.026 0.000 2.903 70 H HA -0.310 4.265 4.556 0.033 0.000 0.285 70 H C -0.637 174.732 175.328 0.068 0.000 1.231 70 H CA 1.581 57.622 56.048 -0.012 0.000 1.135 70 H CB -2.136 27.550 29.762 -0.128 0.000 1.328 70 H HN -0.183 7.957 8.280 -0.199 0.021 0.388 71 H N 0.000 119.155 119.070 0.141 0.000 0.000 71 H HA 0.000 4.626 4.556 0.117 0.000 0.000 71 H CA 0.000 56.142 56.048 0.157 0.000 0.000 71 H CB 0.000 29.870 29.762 0.180 0.000 0.000 71 H HN 0.000 8.319 8.280 0.300 0.141 0.000