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 2nwt_20_B DATA FIRST_RESID 1 DATA SEQUENCE MPKIIEAVYE NGVFKPLQKV DLKEGERVKI KLELKVEPID LGEPVSVEEI DATA SEQUENCE KKIRDGTWMS SLEHHHHHH 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 4.476 4.480 -0.007 0.000 0.000 1 M C 0.000 176.295 176.300 -0.009 0.000 0.000 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.000 1 M CB 0.000 32.597 32.600 -0.006 0.000 0.000 2 P HA 0.199 4.610 4.420 -0.015 0.000 0.280 2 P C -2.026 175.267 177.300 -0.012 0.000 1.244 2 P CA -0.250 62.842 63.100 -0.013 0.000 0.784 2 P CB 0.454 32.145 31.700 -0.014 0.000 0.913 3 K N 0.939 121.331 120.400 -0.013 0.000 2.575 3 K HA 0.136 4.449 4.320 -0.011 0.000 0.279 3 K C -1.223 175.368 176.600 -0.015 0.000 0.969 3 K CA -1.006 55.274 56.287 -0.012 0.000 0.868 3 K CB 1.446 33.941 32.500 -0.009 0.000 1.457 3 K HN -0.125 8.116 8.250 -0.016 0.000 0.426 4 I N 0.988 121.550 120.570 -0.014 0.000 2.496 4 I HA -0.016 4.140 4.170 -0.022 0.000 0.285 4 I C -0.323 175.787 176.117 -0.013 0.000 1.080 4 I CA -0.344 60.947 61.300 -0.016 0.000 1.404 4 I CB 0.266 38.258 38.000 -0.013 0.000 1.403 4 I HN 0.070 8.273 8.210 -0.011 0.000 0.539 5 I N 7.450 128.009 120.570 -0.018 0.000 2.648 5 I HA 0.185 4.523 4.170 -0.004 -0.170 0.304 5 I C -1.437 174.676 176.117 -0.008 0.000 1.009 5 I CA -1.718 59.576 61.300 -0.011 0.000 1.114 5 I CB 2.576 40.567 38.000 -0.015 0.000 1.293 5 I HN 0.143 8.337 8.210 -0.026 0.000 0.449 6 E N 1.736 121.941 120.200 0.007 0.000 2.199 6 E HA 0.303 4.663 4.350 0.016 0.000 0.269 6 E C -1.495 175.131 176.600 0.044 0.000 0.899 6 E CA -1.368 55.045 56.400 0.022 0.000 0.772 6 E CB 2.504 32.219 29.700 0.024 0.000 1.155 6 E HN 0.312 8.678 8.360 0.010 0.000 0.408 7 A N 2.226 125.092 122.820 0.076 0.000 2.569 7 A HA 0.460 4.894 4.320 0.104 -0.052 0.290 7 A C -2.108 175.591 177.584 0.191 0.000 1.136 7 A CA -1.250 50.867 52.037 0.132 0.000 0.710 7 A CB 3.036 22.135 19.000 0.164 0.000 1.303 7 A HN 0.255 8.449 8.150 0.074 0.000 0.413 8 V N -1.379 118.657 119.914 0.203 0.000 2.628 8 V HA 0.302 4.543 4.120 0.202 0.000 0.306 8 V C -1.773 174.442 176.094 0.203 0.000 1.045 8 V CA -1.246 61.165 62.300 0.185 0.000 0.905 8 V CB 3.276 35.151 31.823 0.088 0.000 0.997 8 V HN 0.933 9.104 8.190 0.177 0.125 0.436 9 Y N 7.448 127.733 120.300 -0.025 0.000 2.385 9 Y HA 0.679 5.220 4.550 -0.545 -0.318 0.341 9 Y C -0.438 175.321 175.900 -0.234 0.000 0.965 9 Y CA -1.038 56.847 58.100 -0.358 0.000 1.180 9 Y CB 0.775 38.893 38.460 -0.570 0.000 1.139 9 Y HN 0.349 8.768 8.280 0.231 0.000 0.502 10 E N 6.218 126.049 120.200 -0.615 0.000 2.849 10 E HA 0.077 4.210 4.350 -0.362 0.000 0.257 10 E C 0.223 176.288 176.600 -0.891 0.000 1.306 10 E CA -1.296 54.781 56.400 -0.539 0.000 1.058 10 E CB 1.967 31.479 29.700 -0.314 0.000 1.249 10 E HN 0.525 8.446 8.360 -0.558 0.104 0.638 11 N N -0.092 118.303 118.700 -0.508 0.000 3.085 11 N HA -0.376 4.145 4.740 -0.364 0.000 0.313 11 N C -0.400 174.864 175.510 -0.411 0.000 1.277 11 N CA 1.222 54.034 53.050 -0.398 0.000 1.150 11 N CB -1.288 37.075 38.487 -0.207 0.000 1.437 11 N HN 0.374 8.547 8.380 -0.344 0.000 0.558 12 G N -2.005 106.336 108.800 -0.765 0.000 2.205 12 G HA2 -0.308 3.594 3.960 -0.097 0.000 0.180 12 G HA3 -0.308 3.549 3.960 -0.173 0.000 0.180 12 G C -1.487 173.195 174.900 -0.364 0.000 1.004 12 G CA -0.421 44.452 45.100 -0.378 0.000 0.670 12 G HN 0.532 7.785 8.290 -1.529 0.120 0.496 13 V N -0.340 119.176 119.914 -0.663 0.000 2.667 13 V HA 0.256 4.306 4.120 -0.118 0.000 0.308 13 V C -1.519 174.359 176.094 -0.360 0.000 1.048 13 V CA -1.374 60.729 62.300 -0.329 0.000 0.928 13 V CB 2.239 33.925 31.823 -0.227 0.000 1.004 13 V HN -0.997 6.386 8.190 -1.000 0.207 0.444 14 F N 4.770 124.774 119.950 0.089 0.000 2.427 14 F HA 0.466 5.304 4.527 0.159 -0.215 0.348 14 F C 0.147 175.980 175.800 0.055 0.000 1.125 14 F CA -1.224 56.852 58.000 0.127 0.000 0.989 14 F CB 1.914 41.007 39.000 0.154 0.000 1.165 14 F HN 0.193 8.629 8.300 0.225 0.000 0.442 15 K N 4.378 124.901 120.400 0.206 0.000 2.367 15 K HA 0.560 4.946 4.320 0.110 0.000 0.263 15 K C -2.072 174.600 176.600 0.120 0.000 1.000 15 K CA -3.197 53.162 56.287 0.120 0.000 0.891 15 K CB 1.388 33.922 32.500 0.056 0.000 1.117 15 K HN 0.911 9.169 8.250 0.194 0.108 0.443 16 P HA -0.011 4.599 4.420 0.079 -0.143 0.271 16 P C -0.946 176.386 177.300 0.054 0.000 1.238 16 P CA 0.168 63.311 63.100 0.070 0.000 0.794 16 P CB 0.627 32.355 31.700 0.047 0.000 0.959 17 L N -1.049 120.201 121.223 0.044 0.000 2.296 17 L HA 0.127 4.486 4.340 0.031 0.000 0.193 17 L C 0.665 177.549 176.870 0.024 0.000 1.123 17 L CA 1.220 56.079 54.840 0.033 0.000 0.805 17 L CB 0.613 42.690 42.059 0.031 0.000 1.004 17 L HN 0.622 8.772 8.230 0.046 0.108 0.478 18 Q N -0.623 119.190 119.800 0.021 0.000 2.311 18 Q HA -0.131 4.217 4.340 0.013 0.000 0.272 18 Q C -0.726 175.282 176.000 0.014 0.000 1.012 18 Q CA -0.084 55.728 55.803 0.015 0.000 0.891 18 Q CB 0.363 29.108 28.738 0.010 0.000 1.201 18 Q HN -0.698 7.587 8.270 0.024 0.000 0.391 19 K N 3.811 124.218 120.400 0.012 0.000 2.436 19 K HA -0.117 4.211 4.320 0.013 0.000 0.282 19 K C -0.297 176.308 176.600 0.008 0.000 1.044 19 K CA 0.280 56.573 56.287 0.011 0.000 1.028 19 K CB -0.315 32.191 32.500 0.009 0.000 0.919 19 K HN 0.116 8.373 8.250 0.010 0.000 0.474 20 V N 3.328 123.247 119.914 0.010 0.000 2.427 20 V HA 0.185 4.307 4.120 0.004 0.000 0.286 20 V C -0.477 175.620 176.094 0.006 0.000 1.034 20 V CA -1.359 60.945 62.300 0.007 0.000 0.893 20 V CB 0.900 32.728 31.823 0.008 0.000 0.982 20 V HN -0.089 8.109 8.190 0.012 0.000 0.452 21 D N 7.105 127.507 120.400 0.003 0.000 2.432 21 D HA 0.203 4.845 4.640 0.004 0.000 0.265 21 D C -1.306 174.994 176.300 0.001 0.000 1.160 21 D CA 0.129 54.130 54.000 0.003 0.000 0.911 21 D CB 0.067 40.868 40.800 0.002 0.000 1.052 21 D HN 0.251 8.622 8.370 0.002 0.000 0.508 22 L N 2.311 123.535 121.223 0.001 0.000 2.192 22 L HA 0.314 4.653 4.340 -0.002 0.000 0.250 22 L C -0.999 175.872 176.870 0.002 0.000 1.114 22 L CA -1.806 53.034 54.840 -0.000 0.000 1.065 22 L CB 2.423 44.481 42.059 -0.002 0.000 1.609 22 L HN -0.372 7.860 8.230 0.003 0.000 0.495 23 K N -0.424 119.977 120.400 0.001 0.000 2.090 23 K HA 0.133 4.455 4.320 0.003 0.000 0.249 23 K C -1.048 175.555 176.600 0.005 0.000 0.995 23 K CA -0.838 55.451 56.287 0.003 0.000 0.914 23 K CB 0.619 33.120 32.500 0.001 0.000 1.057 23 K HN -0.048 8.202 8.250 -0.001 0.000 0.462 24 E N 0.054 120.258 120.200 0.007 0.000 2.229 24 E HA -0.017 4.340 4.350 0.012 0.000 0.283 24 E C 0.479 177.085 176.600 0.010 0.000 1.030 24 E CA 0.114 56.520 56.400 0.010 0.000 0.836 24 E CB 0.275 29.981 29.700 0.010 0.000 1.068 24 E HN 0.250 8.614 8.360 0.006 0.000 0.401 25 G N 5.653 114.461 108.800 0.013 0.000 2.392 25 G HA2 -0.315 3.655 3.960 0.016 0.000 0.290 25 G HA3 -0.315 3.652 3.960 0.012 0.000 0.290 25 G C -0.545 174.359 174.900 0.007 0.000 1.032 25 G CA -0.005 45.103 45.100 0.012 0.000 1.269 25 G HN 0.336 8.636 8.290 0.016 0.000 0.511 26 E N 0.079 120.282 120.200 0.005 0.000 2.231 26 E HA 0.129 4.478 4.350 -0.002 0.000 0.277 26 E C -0.499 176.097 176.600 -0.007 0.000 0.999 26 E CA -0.911 55.488 56.400 -0.002 0.000 0.827 26 E CB 2.416 32.114 29.700 -0.005 0.000 1.101 26 E HN 0.047 8.412 8.360 0.008 0.000 0.393 27 R N 3.239 123.732 120.500 -0.011 0.000 2.215 27 R HA 0.281 4.612 4.340 -0.016 0.000 0.337 27 R C -0.106 176.176 176.300 -0.029 0.000 1.010 27 R CA -0.678 55.411 56.100 -0.017 0.000 0.871 27 R CB -0.377 29.916 30.300 -0.012 0.000 1.134 27 R HN 0.200 8.463 8.270 -0.010 0.000 0.477 28 V N -1.120 118.768 119.914 -0.044 0.000 3.046 28 V HA 0.388 4.477 4.120 -0.052 0.000 0.316 28 V C -0.730 175.314 176.094 -0.084 0.000 1.104 28 V CA -1.261 61.001 62.300 -0.064 0.000 1.006 28 V CB 2.680 34.455 31.823 -0.079 0.000 1.058 28 V HN 0.005 8.169 8.190 -0.042 0.000 0.440 29 K N 1.592 121.935 120.400 -0.095 0.000 2.324 29 K HA 0.407 4.660 4.320 -0.112 0.000 0.253 29 K C -1.071 175.439 176.600 -0.150 0.000 0.932 29 K CA -0.732 55.490 56.287 -0.107 0.000 0.799 29 K CB 1.145 33.603 32.500 -0.070 0.000 1.154 29 K HN -0.005 8.194 8.250 -0.085 0.000 0.425 30 I N 1.245 121.699 120.570 -0.194 0.000 2.493 30 I HA 0.227 4.249 4.170 -0.248 0.000 0.298 30 I C -0.216 175.815 176.117 -0.143 0.000 0.998 30 I CA -1.122 60.023 61.300 -0.257 0.000 1.137 30 I CB 0.326 38.004 38.000 -0.536 0.000 1.310 30 I HN 0.185 8.296 8.210 -0.165 0.000 0.445 31 K N 5.946 126.281 120.400 -0.108 0.000 2.533 31 K HA 0.430 4.723 4.320 -0.046 0.000 0.272 31 K C -1.683 174.902 176.600 -0.025 0.000 0.985 31 K CA -0.940 55.315 56.287 -0.053 0.000 0.876 31 K CB 1.548 34.022 32.500 -0.042 0.000 1.452 31 K HN 0.051 8.227 8.250 -0.123 0.000 0.439 32 L N -3.196 118.025 121.223 -0.003 0.000 2.341 32 L HA 0.463 4.821 4.340 0.029 0.000 0.267 32 L C -0.549 176.328 176.870 0.012 0.000 1.009 32 L CA -0.924 53.928 54.840 0.020 0.000 0.819 32 L CB 1.305 43.385 42.059 0.034 0.000 1.323 32 L HN -0.132 8.092 8.230 -0.009 0.000 0.425 33 E N 1.555 121.766 120.200 0.019 0.000 2.392 33 E HA -0.027 4.327 4.350 0.007 0.000 0.264 33 E C -0.639 175.967 176.600 0.011 0.000 1.024 33 E CA 0.497 56.904 56.400 0.013 0.000 0.903 33 E CB 0.753 30.463 29.700 0.016 0.000 0.963 33 E HN 0.140 8.517 8.360 0.029 0.000 0.432 34 L N 1.830 123.057 121.223 0.007 0.000 2.333 34 L HA 0.324 4.668 4.340 0.007 0.000 0.269 34 L C -0.456 176.417 176.870 0.006 0.000 1.010 34 L CA -0.689 54.155 54.840 0.006 0.000 0.818 34 L CB 1.449 43.509 42.059 0.003 0.000 1.306 34 L HN 0.188 8.421 8.230 0.005 0.000 0.430 35 K N 0.606 121.010 120.400 0.006 0.000 2.318 35 K HA 0.278 4.601 4.320 0.005 0.000 0.249 35 K C -0.917 175.686 176.600 0.004 0.000 0.942 35 K CA -0.764 55.526 56.287 0.005 0.000 0.808 35 K CB 0.992 33.496 32.500 0.007 0.000 1.189 35 K HN 0.065 8.319 8.250 0.006 0.000 0.428 36 V N 2.012 121.928 119.914 0.003 0.000 2.459 36 V HA 0.228 4.350 4.120 0.003 0.000 0.295 36 V C -0.968 175.128 176.094 0.003 0.000 1.029 36 V CA -0.563 61.739 62.300 0.003 0.000 0.874 36 V CB 0.715 32.539 31.823 0.002 0.000 0.985 36 V HN 0.221 8.413 8.190 0.003 0.000 0.438 37 E N 7.825 128.027 120.200 0.003 0.000 2.220 37 E HA 0.346 4.698 4.350 0.003 0.000 0.256 37 E C -2.078 174.524 176.600 0.003 0.000 0.881 37 E CA -2.675 53.727 56.400 0.003 0.000 0.766 37 E CB 0.124 29.826 29.700 0.003 0.000 1.187 37 E HN 0.262 8.623 8.360 0.003 0.000 0.419 38 P HA 0.077 4.498 4.420 0.002 0.000 0.274 38 P C -0.868 176.433 177.300 0.002 0.000 1.260 38 P CA -0.488 62.614 63.100 0.002 0.000 0.793 38 P CB 0.619 32.320 31.700 0.002 0.000 1.048 39 I N -3.953 116.618 120.570 0.002 0.000 2.664 39 I HA 0.283 4.454 4.170 0.002 0.000 0.308 39 I C -0.631 175.487 176.117 0.002 0.000 0.984 39 I CA -0.880 60.421 61.300 0.002 0.000 1.213 39 I CB 0.917 38.918 38.000 0.002 0.000 1.379 39 I HN -0.277 7.934 8.210 0.002 0.000 0.501 40 D N 2.864 123.266 120.400 0.002 0.000 2.317 40 D HA 0.012 4.653 4.640 0.002 0.000 0.252 40 D C -0.220 176.081 176.300 0.002 0.000 1.174 40 D CA -0.218 53.784 54.000 0.002 0.000 0.866 40 D CB 0.680 41.481 40.800 0.002 0.000 1.127 40 D HN -0.045 8.327 8.370 0.002 0.000 0.467 41 L N 4.929 126.153 121.223 0.002 0.000 2.260 41 L HA 0.205 4.546 4.340 0.002 0.000 0.289 41 L C 0.153 177.025 176.870 0.002 0.000 1.057 41 L CA -0.491 54.351 54.840 0.002 0.000 0.811 41 L CB 0.456 42.517 42.059 0.002 0.000 1.184 41 L HN 0.265 8.496 8.230 0.002 0.000 0.429 42 G N 4.065 112.866 108.800 0.002 0.000 2.605 42 G HA2 0.275 4.236 3.960 0.002 0.000 0.304 42 G HA3 0.275 4.236 3.960 0.002 0.000 0.304 42 G C -1.474 173.427 174.900 0.002 0.000 1.333 42 G CA -0.090 45.011 45.100 0.002 0.000 0.973 42 G HN 0.315 8.606 8.290 0.002 0.000 0.507 43 E N 2.600 122.801 120.200 0.002 0.000 2.336 43 E HA 0.392 4.744 4.350 0.002 0.000 0.267 43 E C -2.308 174.294 176.600 0.003 0.000 0.906 43 E CA -2.638 53.764 56.400 0.002 0.000 0.781 43 E CB 0.249 29.950 29.700 0.002 0.000 1.261 43 E HN 0.173 8.534 8.360 0.003 0.000 0.436 44 P HA 0.117 4.539 4.420 0.003 0.000 0.271 44 P C -1.065 176.237 177.300 0.004 0.000 1.218 44 P CA -0.308 62.794 63.100 0.003 0.000 0.780 44 P CB 0.719 32.421 31.700 0.003 0.000 0.901 45 V N 2.200 122.116 119.914 0.004 0.000 2.881 45 V HA 0.064 4.187 4.120 0.004 0.000 0.303 45 V C 0.222 176.319 176.094 0.005 0.000 1.070 45 V CA -0.275 62.028 62.300 0.005 0.000 1.074 45 V CB 0.671 32.497 31.823 0.005 0.000 1.012 45 V HN -0.079 8.113 8.190 0.004 0.000 0.482 46 S N 2.943 118.646 115.700 0.005 0.000 2.634 46 S HA 0.160 4.633 4.470 0.005 0.000 0.261 46 S C -0.580 174.024 174.600 0.007 0.000 1.271 46 S CA -0.414 57.789 58.200 0.005 0.000 0.985 46 S CB 0.627 63.830 63.200 0.005 0.000 0.968 46 S HN -0.235 8.078 8.310 0.005 0.000 0.568 47 V N 1.586 121.504 119.914 0.007 0.000 2.427 47 V HA -0.046 4.079 4.120 0.010 0.000 0.268 47 V C -0.900 175.200 176.094 0.010 0.000 1.046 47 V CA 0.535 62.840 62.300 0.009 0.000 0.970 47 V CB -0.013 31.815 31.823 0.008 0.000 1.001 47 V HN 0.184 8.377 8.190 0.006 0.000 0.476 48 E N 8.734 128.941 120.200 0.012 0.000 2.227 48 E HA 0.141 4.499 4.350 0.013 0.000 0.268 48 E C 0.141 176.753 176.600 0.019 0.000 0.990 48 E CA -1.808 54.600 56.400 0.014 0.000 0.856 48 E CB 2.022 31.729 29.700 0.013 0.000 1.159 48 E HN 0.144 8.511 8.360 0.012 0.000 0.401 49 E N 3.093 123.306 120.200 0.022 0.000 2.268 49 E HA -0.221 4.148 4.350 0.032 0.000 0.195 49 E C 0.539 177.160 176.600 0.034 0.000 0.995 49 E CA 2.154 58.572 56.400 0.030 0.000 0.836 49 E CB -0.107 29.612 29.700 0.032 0.000 0.763 49 E HN 0.450 8.822 8.360 0.019 0.000 0.491 50 I N -3.373 117.213 120.570 0.026 0.000 2.756 50 I HA -0.227 3.959 4.170 0.027 0.000 0.262 50 I C -0.483 175.648 176.117 0.023 0.000 1.225 50 I CA 0.651 61.966 61.300 0.024 0.000 1.472 50 I CB 0.027 38.038 38.000 0.017 0.000 1.094 50 I HN -0.451 7.740 8.210 0.022 0.032 0.454 51 K N 0.922 121.336 120.400 0.024 0.000 2.201 51 K HA 0.089 4.422 4.320 0.020 0.000 0.278 51 K C -1.218 175.400 176.600 0.030 0.000 1.027 51 K CA -1.273 55.028 56.287 0.023 0.000 0.909 51 K CB 0.469 32.980 32.500 0.018 0.000 1.062 51 K HN -0.415 7.666 8.250 0.023 0.182 0.465 52 K N 2.666 123.085 120.400 0.032 0.000 2.604 52 K HA 0.198 4.545 4.320 0.045 0.000 0.247 52 K C -0.866 175.755 176.600 0.035 0.000 0.956 52 K CA -0.993 55.319 56.287 0.042 0.000 0.896 52 K CB 0.584 33.117 32.500 0.055 0.000 1.131 52 K HN 0.178 8.444 8.250 0.026 0.000 0.440 53 I N 4.842 125.431 120.570 0.032 0.000 2.428 53 I HA 0.128 4.312 4.170 0.023 0.000 0.289 53 I C 0.103 176.239 176.117 0.032 0.000 1.019 53 I CA 0.422 61.738 61.300 0.026 0.000 1.351 53 I CB 0.930 38.941 38.000 0.019 0.000 1.412 53 I HN 0.296 8.525 8.210 0.031 0.000 0.513 54 R N 5.517 126.034 120.500 0.029 0.000 3.773 54 R HA -0.351 4.005 4.340 0.028 0.000 0.514 54 R C -1.773 174.556 176.300 0.049 0.000 0.241 54 R CA 0.937 57.057 56.100 0.032 0.000 1.604 54 R CB -0.295 30.021 30.300 0.027 0.000 1.012 54 R HN 0.549 8.833 8.270 0.024 0.000 0.561 55 D N -0.724 119.709 120.400 0.056 0.000 2.569 55 D HA 0.107 4.803 4.640 0.093 0.000 0.266 55 D C -0.706 175.665 176.300 0.119 0.000 1.164 55 D CA -0.685 53.366 54.000 0.085 0.000 1.071 55 D CB 1.543 42.385 40.800 0.070 0.000 1.183 55 D HN 0.176 8.574 8.370 0.046 0.000 0.613 56 G N -2.946 105.972 108.800 0.197 0.000 2.739 56 G HA2 0.229 4.256 3.960 0.112 0.000 0.292 56 G HA3 0.229 4.372 3.960 0.305 0.000 0.292 56 G C -1.187 173.924 174.900 0.351 0.000 1.444 56 G CA -0.052 45.190 45.100 0.237 0.000 1.144 56 G HN 0.015 8.428 8.290 0.205 0.000 0.550 57 T N 0.751 115.421 114.554 0.193 0.000 2.728 57 T HA 0.046 4.565 4.350 0.281 0.000 0.296 57 T C 0.287 175.117 174.700 0.217 0.000 0.940 57 T CA -0.624 61.606 62.100 0.216 0.000 1.013 57 T CB 0.636 69.563 68.868 0.098 0.000 0.912 57 T HN -0.135 8.158 8.240 0.090 0.000 0.484 58 W N 5.441 126.741 121.300 -0.001 0.000 2.237 58 W HA 0.055 4.716 4.660 0.001 0.000 0.335 58 W C -0.727 175.792 176.519 -0.000 0.000 1.230 58 W CA -0.465 56.881 57.345 0.001 0.000 1.253 58 W CB 0.927 30.389 29.460 0.003 0.000 1.129 58 W HN 0.326 8.852 8.180 0.576 0.000 0.590 59 M N 4.160 123.817 119.600 0.096 0.000 2.598 59 M HA 0.044 4.570 4.480 0.076 0.000 0.317 59 M C -0.354 176.003 176.300 0.095 0.000 1.179 59 M CA -0.514 54.823 55.300 0.061 0.000 0.936 59 M CB 1.528 34.119 32.600 -0.015 0.000 1.713 59 M HN -0.459 7.808 8.290 -0.038 0.000 0.460 60 S N -0.499 115.247 115.700 0.077 0.000 2.929 60 S HA -0.209 4.303 4.470 0.069 0.000 0.271 60 S C -0.727 173.937 174.600 0.107 0.000 1.295 60 S CA 1.450 59.700 58.200 0.083 0.000 1.277 60 S CB -0.437 62.809 63.200 0.075 0.000 1.557 60 S HN 0.304 8.648 8.310 0.057 0.000 0.666 61 S N 0.160 115.939 115.700 0.131 0.000 2.631 61 S HA 0.019 4.553 4.470 0.106 0.000 0.217 61 S C -0.251 174.400 174.600 0.085 0.000 0.958 61 S CA 1.003 59.274 58.200 0.118 0.000 0.920 61 S CB 0.360 63.650 63.200 0.150 0.000 0.776 61 S HN -0.079 8.201 8.310 0.147 0.118 0.517 62 L N 1.617 122.889 121.223 0.082 0.000 2.346 62 L HA 0.188 4.569 4.340 0.069 0.000 0.276 62 L C -0.777 176.150 176.870 0.095 0.000 1.006 62 L CA -0.740 54.144 54.840 0.073 0.000 0.817 62 L CB 1.071 43.160 42.059 0.051 0.000 1.272 62 L HN -0.664 7.515 8.230 0.084 0.102 0.421 63 E N 3.255 123.522 120.200 0.112 0.000 2.242 63 E HA 0.176 4.630 4.350 0.172 0.000 0.275 63 E C -0.757 175.966 176.600 0.205 0.000 1.002 63 E CA -0.356 56.139 56.400 0.158 0.000 0.841 63 E CB 1.258 31.043 29.700 0.142 0.000 1.109 63 E HN 0.180 8.597 8.360 0.096 0.000 0.394 64 H N 4.326 123.432 119.070 0.060 0.000 2.596 64 H HA 0.303 4.872 4.556 0.023 0.000 0.240 64 H C -1.896 173.309 175.328 -0.206 0.000 1.406 64 H CA 0.413 56.439 56.048 -0.036 0.000 1.504 64 H CB 0.317 30.032 29.762 -0.078 0.000 1.688 64 H HN 0.115 8.546 8.280 0.252 0.000 0.546 65 H N 1.263 120.305 119.070 -0.046 0.000 3.016 65 H HA 0.272 4.730 4.556 -0.163 0.000 0.362 65 H C -1.365 173.981 175.328 0.029 0.000 1.233 65 H CA -0.097 55.906 56.048 -0.074 0.000 1.124 65 H CB 3.030 32.766 29.762 -0.043 0.000 1.850 65 H HN 0.090 8.438 8.280 0.112 0.000 0.549 66 H N -0.421 118.698 119.070 0.082 0.000 3.029 66 H HA 0.377 4.989 4.556 0.094 0.000 0.358 66 H C -1.237 174.174 175.328 0.138 0.000 1.129 66 H CA -0.195 55.899 56.048 0.077 0.000 1.230 66 H CB 1.248 31.013 29.762 0.004 0.000 1.827 66 H HN 0.186 8.345 8.280 -0.201 0.000 0.530 67 H N 5.160 124.303 119.070 0.121 0.000 2.418 67 H HA 0.234 4.814 4.556 0.040 0.000 0.238 67 H C -0.804 174.663 175.328 0.231 0.000 1.403 67 H CA -0.068 56.041 56.048 0.102 0.000 1.419 67 H CB -0.179 29.616 29.762 0.054 0.000 1.463 67 H HN 0.416 8.877 8.280 0.302 0.000 0.515 68 H N 4.112 123.213 119.070 0.051 0.000 3.601 68 H HA -0.073 4.502 4.556 0.031 0.000 0.404 68 H C -1.351 174.042 175.328 0.109 0.000 1.650 68 H CA 0.561 56.655 56.048 0.076 0.000 1.665 68 H CB 0.226 30.049 29.762 0.101 0.000 2.399 68 H HN 0.306 8.705 8.280 0.199 0.000 0.460 69 H N 0.000 118.971 119.070 -0.165 0.000 2.539 69 H HA 0.000 4.574 4.556 0.030 0.000 0.296 69 H CA 0.000 55.994 56.048 -0.090 0.000 1.023 69 H CB 0.000 29.697 29.762 -0.108 0.000 1.292 69 H HN 0.000 8.229 8.280 -0.085 0.000 0.496