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 1b3c_1_A DATA FIRST_RESID 1 DATA SEQUENCE KDGYLVEKTG cKKTcYKLGE NDFcNREcKW KHIGGSYGYc YGFGcYcEGL DATA SEQUENCE PDSTQTWPLP NKTc 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 K HA 0.000 4.320 4.320 0.001 0.000 0.191 1 K C 0.000 176.592 176.600 -0.013 0.000 0.988 1 K CA 0.000 56.290 56.287 0.004 0.000 0.838 1 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 2 D N 0.673 121.067 120.400 -0.010 0.000 2.736 2 D HA 0.777 5.415 4.640 -0.283 -0.168 0.243 2 D C -0.882 175.304 176.300 -0.190 0.000 1.304 2 D CA -0.696 53.223 54.000 -0.134 0.000 0.934 2 D CB 2.835 43.728 40.800 0.154 0.000 1.382 2 D HN -0.451 7.938 8.370 0.031 0.000 0.571 3 G N -0.736 107.750 108.800 -0.523 0.000 2.866 3 G HA2 0.546 4.634 3.960 0.214 0.000 0.289 3 G HA3 0.546 4.499 3.960 -0.010 0.000 0.289 3 G C -2.931 171.767 174.900 -0.336 0.000 1.396 3 G CA -0.248 44.762 45.100 -0.150 0.000 0.848 3 G HN 0.284 8.146 8.290 -0.714 0.000 0.515 4 Y N -2.972 117.442 120.300 0.190 0.000 2.654 4 Y HA 0.717 5.550 4.550 0.223 -0.149 0.328 4 Y C 0.408 176.409 175.900 0.168 0.000 1.174 4 Y CA -0.867 57.386 58.100 0.254 0.000 1.293 4 Y CB 4.202 42.913 38.460 0.418 0.000 1.464 4 Y HN -0.210 8.416 8.280 0.576 0.000 0.559 5 L N -1.673 119.722 121.223 0.286 0.000 2.334 5 L HA 0.284 4.718 4.340 0.157 0.000 0.275 5 L C -0.908 176.045 176.870 0.140 0.000 1.036 5 L CA -0.740 54.200 54.840 0.166 0.000 0.807 5 L CB 2.946 45.061 42.059 0.093 0.000 1.231 5 L HN -0.084 8.341 8.230 0.324 0.000 0.438 6 V N -0.691 119.319 119.914 0.159 0.000 3.488 6 V HA 0.195 4.361 4.120 0.076 0.000 0.291 6 V C -1.186 174.940 176.094 0.054 0.000 1.163 6 V CA -2.644 59.748 62.300 0.154 0.000 0.971 6 V CB 2.035 34.027 31.823 0.283 0.000 1.245 6 V HN 0.143 8.426 8.190 0.156 0.000 0.456 7 E N -3.158 117.075 120.200 0.055 0.000 2.456 7 E HA 0.133 4.486 4.350 0.005 0.000 0.278 7 E C 0.003 176.618 176.600 0.025 0.000 1.034 7 E CA -1.333 55.076 56.400 0.015 0.000 0.846 7 E CB 3.616 33.304 29.700 -0.018 0.000 1.460 7 E HN -0.164 8.260 8.360 0.106 0.000 0.463 8 K N 0.825 121.226 120.400 0.002 0.000 2.032 8 K HA -0.266 4.053 4.320 -0.001 0.000 0.218 8 K C 0.692 177.305 176.600 0.022 0.000 1.054 8 K CA 3.135 59.424 56.287 0.003 0.000 0.941 8 K CB -0.108 32.385 32.500 -0.011 0.000 0.720 8 K HN 0.351 8.593 8.250 -0.012 0.000 0.449 9 T N -6.204 108.364 114.554 0.024 0.000 3.072 9 T HA -0.099 4.270 4.350 0.033 0.000 0.266 9 T C 0.541 175.285 174.700 0.074 0.000 1.127 9 T CA 0.217 62.340 62.100 0.038 0.000 1.107 9 T CB 0.018 68.902 68.868 0.027 0.000 0.910 9 T HN -0.409 7.838 8.240 0.013 0.000 0.513 10 G N -0.513 108.342 108.800 0.093 0.000 2.179 10 G HA2 -0.374 3.752 3.960 0.200 0.000 0.220 10 G HA3 -0.374 3.706 3.960 0.200 0.000 0.220 10 G C -1.322 173.726 174.900 0.247 0.000 0.990 10 G CA 0.057 45.272 45.100 0.191 0.000 0.646 10 G HN -0.111 8.011 8.290 0.063 0.205 0.517 11 c N 1.747 120.393 118.600 0.076 0.000 2.632 11 c HA -0.062 4.503 4.570 -0.008 0.000 0.415 11 c C 0.133 174.015 174.090 -0.347 0.000 1.332 11 c CA 0.430 56.713 56.329 -0.078 0.000 1.874 11 c CB -0.380 42.090 42.510 -0.067 0.000 2.596 11 c HN -0.418 7.784 8.230 0.050 0.057 0.590 12 K N 2.329 122.199 120.400 -0.883 0.000 2.191 12 K HA 0.046 4.125 4.320 -0.825 -0.254 0.244 12 K C -0.205 176.149 176.600 -0.410 0.000 1.083 12 K CA 0.249 55.982 56.287 -0.922 0.000 0.800 12 K CB 0.587 32.237 32.500 -1.418 0.000 1.088 12 K HN -0.068 7.505 8.250 -1.127 0.000 0.525 13 K N 0.541 120.777 120.400 -0.272 0.000 2.579 13 K HA 0.216 4.444 4.320 -0.153 0.000 0.225 13 K C -0.906 175.608 176.600 -0.143 0.000 0.992 13 K CA -1.474 54.723 56.287 -0.150 0.000 1.018 13 K CB 0.154 32.620 32.500 -0.057 0.000 1.249 13 K HN 0.219 8.316 8.250 -0.255 0.000 0.489 14 T N 5.615 120.057 114.554 -0.186 0.000 2.930 14 T HA -0.087 4.375 4.350 -0.126 -0.187 0.306 14 T C -0.212 174.319 174.700 -0.282 0.000 1.045 14 T CA 0.774 62.763 62.100 -0.184 0.000 1.134 14 T CB 0.312 69.070 68.868 -0.183 0.000 0.961 14 T HN 0.129 8.249 8.240 -0.199 0.000 0.545 15 c N 2.517 120.961 118.600 -0.260 0.000 2.848 15 c HA 0.496 4.765 4.570 -0.501 0.000 0.317 15 c C -0.709 173.150 174.090 -0.384 0.000 1.260 15 c CA -2.841 53.263 56.329 -0.375 0.000 1.656 15 c CB 3.050 45.452 42.510 -0.180 0.000 2.174 15 c HN -0.035 7.977 8.230 -0.130 0.140 0.479 16 Y N -1.753 118.514 120.300 -0.056 0.000 2.658 16 Y HA 0.102 4.701 4.550 0.082 0.000 0.276 16 Y C -0.579 175.213 175.900 -0.180 0.000 1.167 16 Y CA -1.494 56.582 58.100 -0.040 0.000 1.230 16 Y CB -0.422 38.045 38.460 0.011 0.000 1.144 16 Y HN 0.290 8.413 8.280 -0.262 0.000 0.529 17 K N 1.142 121.461 120.400 -0.135 0.000 2.656 17 K HA 0.246 4.507 4.320 -0.098 0.000 0.241 17 K C -1.677 174.825 176.600 -0.162 0.000 0.967 17 K CA -0.802 55.413 56.287 -0.119 0.000 0.946 17 K CB 1.467 33.935 32.500 -0.052 0.000 1.164 17 K HN -0.715 7.342 8.250 -0.185 0.082 0.459 18 L N 2.018 123.115 121.223 -0.210 0.000 2.475 18 L HA -0.198 4.057 4.340 -0.141 0.000 0.253 18 L C 1.120 178.001 176.870 0.018 0.000 1.198 18 L CA 0.067 54.831 54.840 -0.126 0.000 0.814 18 L CB 0.801 42.773 42.059 -0.145 0.000 1.134 18 L HN 0.185 8.272 8.230 -0.238 0.000 0.478 19 G N -0.727 108.156 108.800 0.138 0.000 2.642 19 G HA2 -0.267 3.873 3.960 0.300 0.000 0.231 19 G HA3 -0.267 3.765 3.960 0.121 0.000 0.231 19 G C -0.729 174.282 174.900 0.184 0.000 1.338 19 G CA -0.654 44.565 45.100 0.198 0.000 0.883 19 G HN -0.345 8.056 8.290 0.184 0.000 0.570 20 E N 2.007 122.283 120.200 0.127 0.000 2.395 20 E HA -0.383 4.004 4.350 0.062 0.000 0.237 20 E C -0.651 175.985 176.600 0.060 0.000 1.254 20 E CA 0.675 57.122 56.400 0.078 0.000 0.965 20 E CB -1.502 28.235 29.700 0.060 0.000 1.068 20 E HN 0.226 8.652 8.360 0.110 0.000 0.471 21 N N 5.101 123.836 118.700 0.058 0.000 2.767 21 N HA 0.028 4.803 4.740 0.058 0.000 0.238 21 N C -0.006 175.546 175.510 0.071 0.000 1.083 21 N CA -1.605 51.479 53.050 0.057 0.000 0.964 21 N CB 0.134 38.642 38.487 0.034 0.000 1.252 21 N HN -0.070 8.351 8.380 0.072 0.002 0.512 22 D N 7.150 127.594 120.400 0.074 0.000 2.157 22 D HA -0.451 4.192 4.640 0.004 0.000 0.191 22 D C 1.577 177.918 176.300 0.068 0.000 1.004 22 D CA 4.462 58.491 54.000 0.049 0.000 0.854 22 D CB -0.427 40.408 40.800 0.059 0.000 0.936 22 D HN -0.245 8.168 8.370 0.071 0.000 0.446 23 F N -0.585 119.352 119.950 -0.022 0.000 2.141 23 F HA -0.418 4.106 4.527 -0.005 0.000 0.300 23 F C 1.958 177.748 175.800 -0.016 0.000 1.079 23 F CA 3.484 61.477 58.000 -0.012 0.000 1.264 23 F CB 0.071 39.067 39.000 -0.006 0.000 1.011 23 F HN -0.489 8.075 8.300 0.341 -0.059 0.487 24 c N -1.301 117.383 118.600 0.140 0.000 2.467 24 c HA -0.103 4.512 4.570 0.075 0.000 0.279 24 c C 1.871 175.950 174.090 -0.018 0.000 1.347 24 c CA 1.728 58.088 56.329 0.051 0.000 1.748 24 c CB -1.830 40.690 42.510 0.017 0.000 1.977 24 c HN 0.654 8.983 8.230 0.157 -0.005 0.501 25 N N 0.728 119.404 118.700 -0.041 0.000 2.106 25 N HA -0.283 4.407 4.740 -0.083 0.000 0.188 25 N C 2.196 177.623 175.510 -0.137 0.000 1.029 25 N CA 3.568 56.568 53.050 -0.083 0.000 0.848 25 N CB -0.393 38.050 38.487 -0.073 0.000 1.007 25 N HN -0.374 7.877 8.380 -0.012 0.122 0.423 26 R N -1.994 118.397 120.500 -0.181 0.000 2.115 26 R HA -0.248 3.862 4.340 -0.383 0.000 0.230 26 R C 0.990 177.089 176.300 -0.337 0.000 1.111 26 R CA 3.032 58.938 56.100 -0.324 0.000 0.976 26 R CB 0.180 30.280 30.300 -0.334 0.000 0.870 26 R HN 0.305 8.381 8.270 -0.147 0.105 0.445 27 E N -2.937 117.201 120.200 -0.103 0.000 2.112 27 E HA -0.128 4.497 4.350 0.458 0.000 0.190 27 E C 1.494 178.210 176.600 0.194 0.000 0.979 27 E CA 2.111 58.612 56.400 0.169 0.000 0.814 27 E CB 0.740 30.513 29.700 0.122 0.000 0.762 27 E HN -0.655 7.549 8.360 -0.103 0.095 0.460 28 c N -1.351 117.276 118.600 0.044 0.000 2.475 28 c HA -0.105 4.519 4.570 0.089 0.000 0.279 28 c C 1.578 175.687 174.090 0.031 0.000 1.322 28 c CA 1.289 57.645 56.329 0.045 0.000 1.734 28 c CB -0.429 42.071 42.510 -0.016 0.000 2.005 28 c HN 0.254 8.283 8.230 -0.013 0.194 0.495 29 K N 0.537 120.889 120.400 -0.081 0.000 3.233 29 K HA -0.048 4.247 4.320 -0.041 0.000 0.283 29 K C -0.844 175.647 176.600 -0.181 0.000 1.209 29 K CA 0.351 56.564 56.287 -0.124 0.000 1.197 29 K CB -2.055 30.322 32.500 -0.204 0.000 1.431 29 K HN 0.139 8.198 8.250 -0.131 0.112 0.326 30 W N 0.011 121.308 121.300 -0.005 0.000 3.798 30 W HA -0.006 4.645 4.660 -0.016 0.000 0.219 30 W C -0.137 176.392 176.519 0.016 0.000 1.353 30 W CA 0.338 57.680 57.345 -0.005 0.000 2.514 30 W CB 1.475 30.928 29.460 -0.011 0.000 1.337 30 W HN -0.274 7.937 8.180 0.218 0.100 0.595 31 K N -1.011 119.613 120.400 0.373 0.000 2.339 31 K HA -0.019 4.424 4.320 0.206 0.000 0.286 31 K C 0.117 176.877 176.600 0.267 0.000 1.050 31 K CA 0.548 56.978 56.287 0.238 0.000 0.956 31 K CB 0.019 32.624 32.500 0.175 0.000 0.990 31 K HN 0.127 8.612 8.250 0.391 0.000 0.475 32 H N 0.592 119.712 119.070 0.084 0.000 4.716 32 H HA -0.276 4.307 4.556 0.044 0.000 0.254 32 H C -0.981 174.372 175.328 0.042 0.000 0.526 32 H CA 0.989 57.068 56.048 0.053 0.000 0.674 32 H CB 0.554 30.343 29.762 0.045 0.000 0.898 32 H HN 0.266 8.610 8.280 0.107 0.000 0.304 33 I N -1.889 118.811 120.570 0.216 0.000 4.541 33 I HA 0.066 4.288 4.170 0.088 0.000 0.337 33 I C -0.129 176.065 176.117 0.128 0.000 1.338 33 I CA -0.803 60.567 61.300 0.117 0.000 1.244 33 I CB 1.115 39.141 38.000 0.045 0.000 1.417 33 I HN 0.010 8.408 8.210 0.313 0.000 0.501 34 G N 0.552 109.480 108.800 0.214 0.000 2.499 34 G HA2 -0.244 3.775 3.960 0.098 0.000 0.221 34 G HA3 -0.244 3.780 3.960 0.107 0.000 0.221 34 G C 0.042 174.975 174.900 0.056 0.000 1.109 34 G CA 1.013 46.183 45.100 0.116 0.000 0.749 34 G HN -0.825 7.725 8.290 0.433 0.000 0.568 35 G N -1.655 107.175 108.800 0.050 0.000 2.562 35 G HA2 -0.130 3.839 3.960 0.015 0.000 0.233 35 G HA3 -0.130 3.843 3.960 0.022 0.000 0.233 35 G C -0.734 174.190 174.900 0.040 0.000 1.266 35 G CA -0.210 44.907 45.100 0.028 0.000 0.852 35 G HN -0.447 7.847 8.290 0.075 0.041 0.581 36 S N 0.897 116.633 115.700 0.060 0.000 2.691 36 S HA 0.060 4.566 4.470 0.060 0.000 0.258 36 S C -0.628 174.073 174.600 0.169 0.000 1.078 36 S CA 0.092 58.342 58.200 0.083 0.000 1.000 36 S CB 2.465 65.704 63.200 0.066 0.000 0.942 36 S HN -0.344 8.005 8.310 0.065 0.000 0.521 37 Y N 3.687 123.988 120.300 0.000 0.000 2.346 37 Y HA 0.122 4.681 4.550 0.015 0.000 0.332 37 Y C -2.612 173.343 175.900 0.092 0.000 0.985 37 Y CA -0.382 57.734 58.100 0.027 0.000 1.112 37 Y CB 2.941 41.403 38.460 0.003 0.000 1.170 37 Y HN -0.281 8.110 8.280 0.186 0.000 0.447 38 G N 7.743 116.353 108.800 -0.316 0.000 2.728 38 G HA2 0.455 4.480 3.960 -0.142 0.000 0.296 38 G HA3 0.455 4.336 3.960 -0.131 0.000 0.296 38 G C -2.607 172.169 174.900 -0.206 0.000 1.401 38 G CA -0.128 44.851 45.100 -0.200 0.000 1.007 38 G HN -0.031 8.052 8.290 -0.345 0.000 0.527 39 Y N 0.767 120.821 120.300 -0.409 0.000 2.615 39 Y HA 0.430 4.860 4.550 -0.200 0.000 0.341 39 Y C -2.525 173.348 175.900 -0.044 0.000 1.089 39 Y CA -3.434 54.514 58.100 -0.253 0.000 1.049 39 Y CB 1.720 39.951 38.460 -0.382 0.000 1.296 39 Y HN 0.109 8.356 8.280 -0.055 0.000 0.470 40 c N 1.234 119.712 118.600 -0.203 0.000 2.466 40 c HA 0.672 5.297 4.570 -0.217 -0.186 0.379 40 c C -1.569 172.409 174.090 -0.186 0.000 1.251 40 c CA -0.137 56.065 56.329 -0.213 0.000 2.263 40 c CB 0.571 43.017 42.510 -0.107 0.000 2.511 40 c HN 0.199 8.426 8.230 -0.005 0.000 0.573 41 Y N 5.452 125.577 120.300 -0.291 0.000 2.301 41 Y HA 0.124 4.629 4.550 -0.074 0.000 0.325 41 Y C -1.585 174.311 175.900 -0.007 0.000 1.103 41 Y CA -0.769 57.227 58.100 -0.172 0.000 1.182 41 Y CB 1.218 39.449 38.460 -0.382 0.000 1.139 41 Y HN 0.124 8.371 8.280 -0.056 0.000 0.443 42 G N 7.093 115.810 108.800 -0.138 0.000 2.203 42 G HA2 -0.335 3.670 3.960 0.074 0.000 0.231 42 G HA3 -0.335 3.365 3.960 -0.434 0.000 0.231 42 G C -0.830 174.156 174.900 0.144 0.000 1.058 42 G CA 0.020 45.045 45.100 -0.125 0.000 0.781 42 G HN 0.125 8.450 8.290 0.057 0.000 0.496 43 F N -4.626 115.282 119.950 -0.070 0.000 3.039 43 F HA -0.445 4.185 4.527 -0.047 -0.131 0.287 43 F C -1.174 174.561 175.800 -0.109 0.000 0.956 43 F CA 0.606 58.564 58.000 -0.071 0.000 0.971 43 F CB -1.889 37.078 39.000 -0.056 0.000 0.943 43 F HN -0.263 7.921 8.300 -0.194 0.000 0.766 44 G N -4.887 103.933 108.800 0.032 0.000 2.732 44 G HA2 0.094 4.204 3.960 -0.004 0.000 0.296 44 G HA3 0.094 4.130 3.960 0.127 0.000 0.296 44 G C -2.421 172.576 174.900 0.163 0.000 1.448 44 G CA -0.112 45.042 45.100 0.089 0.000 0.911 44 G HN -0.652 7.632 8.290 -0.010 0.000 0.528 45 c N 3.510 122.197 118.600 0.145 0.000 2.629 45 c HA 0.176 4.737 4.570 -0.016 0.000 0.410 45 c C -1.196 172.917 174.090 0.038 0.000 1.339 45 c CA 1.505 57.872 56.329 0.064 0.000 1.810 45 c CB -1.540 41.004 42.510 0.057 0.000 2.549 45 c HN 0.112 8.404 8.230 0.103 0.000 0.589 46 Y N 8.074 128.122 120.300 -0.420 0.000 2.361 46 Y HA 0.403 4.594 4.550 -0.826 -0.136 0.337 46 Y C -2.014 173.658 175.900 -0.380 0.000 0.965 46 Y CA -1.401 56.286 58.100 -0.687 0.000 1.091 46 Y CB 3.483 41.358 38.460 -0.975 0.000 1.182 46 Y HN 0.113 8.268 8.280 -0.209 0.000 0.450 47 c N 7.152 125.391 118.600 -0.602 0.000 2.382 47 c HA 0.641 5.241 4.570 -0.182 -0.139 0.327 47 c C -1.884 172.001 174.090 -0.342 0.000 1.250 47 c CA -1.982 54.157 56.329 -0.316 0.000 1.707 47 c CB 2.371 44.768 42.510 -0.189 0.000 2.272 47 c HN 0.990 8.761 8.230 -0.765 0.000 0.506 48 E N 2.378 122.549 120.200 -0.049 0.000 2.234 48 E HA 0.635 5.091 4.350 -0.095 -0.163 0.266 48 E C -0.105 176.538 176.600 0.072 0.000 0.877 48 E CA -1.900 54.520 56.400 0.034 0.000 0.758 48 E CB 3.575 33.451 29.700 0.294 0.000 1.170 48 E HN 1.038 9.306 8.360 0.056 0.126 0.415 49 G N 4.524 113.336 108.800 0.019 0.000 2.229 49 G HA2 -0.335 3.633 3.960 0.014 0.000 0.189 49 G HA3 -0.335 3.650 3.960 0.042 0.000 0.189 49 G C -2.154 172.744 174.900 -0.003 0.000 1.000 49 G CA 0.203 45.315 45.100 0.020 0.000 0.663 49 G HN 0.625 8.908 8.290 -0.010 0.000 0.493 50 L N -2.779 118.427 121.223 -0.028 0.000 2.282 50 L HA 0.551 4.866 4.340 -0.042 0.000 0.288 50 L C -2.621 174.211 176.870 -0.062 0.000 1.033 50 L CA -3.485 51.325 54.840 -0.050 0.000 0.807 50 L CB -0.369 41.653 42.059 -0.062 0.000 1.209 50 L HN -0.684 7.469 8.230 -0.040 0.053 0.423 51 P HA -0.002 4.396 4.420 -0.038 0.000 0.271 51 P C -0.008 177.249 177.300 -0.072 0.000 1.244 51 P CA -0.952 62.113 63.100 -0.060 0.000 0.793 51 P CB 0.847 32.512 31.700 -0.058 0.000 0.984 52 D N -1.170 119.201 120.400 -0.047 0.000 2.221 52 D HA -0.295 4.325 4.640 -0.033 0.000 0.204 52 D C 1.248 177.513 176.300 -0.059 0.000 0.982 52 D CA 3.125 57.101 54.000 -0.040 0.000 0.857 52 D CB -0.616 40.171 40.800 -0.022 0.000 0.934 52 D HN 0.227 8.577 8.370 -0.034 0.000 0.475 53 S N -2.702 112.950 115.700 -0.079 0.000 2.380 53 S HA -0.262 4.178 4.470 -0.049 0.000 0.229 53 S C 0.769 175.280 174.600 -0.148 0.000 1.043 53 S CA 1.794 59.936 58.200 -0.097 0.000 1.038 53 S CB -0.013 63.116 63.200 -0.119 0.000 0.872 53 S HN -0.283 7.956 8.310 -0.072 0.028 0.456 54 T N 1.755 116.172 114.554 -0.227 0.000 2.701 54 T HA -0.051 4.148 4.350 -0.251 0.000 0.303 54 T C -0.883 173.782 174.700 -0.058 0.000 1.030 54 T CA 0.304 62.281 62.100 -0.204 0.000 1.010 54 T CB 0.665 69.405 68.868 -0.213 0.000 1.007 54 T HN -0.632 7.464 8.240 -0.226 0.009 0.532 55 Q N 2.078 121.877 119.800 -0.002 0.000 2.256 55 Q HA 0.036 4.396 4.340 0.032 0.000 0.254 55 Q C -0.765 175.270 176.000 0.059 0.000 0.916 55 Q CA 0.368 56.195 55.803 0.039 0.000 0.932 55 Q CB 0.711 29.486 28.738 0.062 0.000 1.207 55 Q HN 0.291 8.567 8.270 0.011 0.000 0.426 56 T N 3.248 117.851 114.554 0.082 0.000 2.942 56 T HA 0.288 4.865 4.350 0.157 -0.133 0.327 56 T C -2.023 172.809 174.700 0.219 0.000 1.360 56 T CA -1.084 61.098 62.100 0.136 0.000 1.055 56 T CB 1.928 70.836 68.868 0.067 0.000 1.261 56 T HN 0.009 8.290 8.240 0.069 0.000 0.485 57 W N 2.551 123.918 121.300 0.112 0.000 2.161 57 W HA 0.221 5.027 4.660 0.075 -0.102 0.344 57 W C -1.746 174.865 176.519 0.154 0.000 1.262 57 W CA -0.227 57.189 57.345 0.119 0.000 1.270 57 W CB 0.764 30.310 29.460 0.144 0.000 1.126 57 W HN 0.619 8.941 8.180 0.480 0.146 0.598 58 P HA 0.068 2.715 4.420 -2.955 0.000 0.276 58 P C -1.230 175.730 177.300 -0.565 0.000 1.230 58 P CA -0.628 61.714 63.100 -1.264 0.000 0.776 58 P CB 0.711 31.673 31.700 -1.230 0.000 0.888 59 L N 0.655 121.604 121.223 -0.456 0.000 2.371 59 L HA 0.093 4.406 4.340 -0.045 0.000 0.234 59 L C -1.213 175.566 176.870 -0.151 0.000 1.230 59 L CA -0.590 54.174 54.840 -0.127 0.000 0.825 59 L CB -1.343 40.720 42.059 0.007 0.000 1.157 59 L HN 0.067 7.886 8.230 -0.686 0.000 0.565 60 P HA -0.087 4.292 4.420 -0.068 0.000 0.275 60 P C -0.517 176.729 177.300 -0.089 0.000 1.262 60 P CA -0.245 62.813 63.100 -0.069 0.000 0.834 60 P CB 0.610 32.289 31.700 -0.035 0.000 1.098 61 N N -2.706 115.952 118.700 -0.069 0.000 2.247 61 N HA -0.354 4.333 4.740 -0.087 0.000 0.189 61 N C 0.270 175.744 175.510 -0.060 0.000 1.009 61 N CA 2.231 55.240 53.050 -0.069 0.000 0.872 61 N CB 0.025 38.484 38.487 -0.045 0.000 0.980 61 N HN 0.063 8.411 8.380 -0.054 0.000 0.436 62 K N -0.731 119.643 120.400 -0.043 0.000 2.336 62 K HA -0.121 4.189 4.320 -0.017 0.000 0.290 62 K C -0.332 176.256 176.600 -0.020 0.000 1.067 62 K CA 0.095 56.369 56.287 -0.022 0.000 0.962 62 K CB -0.122 32.373 32.500 -0.008 0.000 1.008 62 K HN -0.428 7.756 8.250 -0.040 0.042 0.467 63 T N 3.637 118.184 114.554 -0.012 0.000 2.718 63 T HA -0.174 4.162 4.350 -0.023 0.000 0.377 63 T C 0.834 175.586 174.700 0.087 0.000 1.072 63 T CA 0.801 62.914 62.100 0.022 0.000 1.065 63 T CB 0.783 69.672 68.868 0.035 0.000 1.194 63 T HN -0.207 8.024 8.240 -0.014 0.000 0.517 64 c N 0.000 118.698 118.600 0.163 0.000 2.653 64 c HA 0.000 4.839 4.570 0.155 -0.175 0.325 64 c CA 0.000 56.422 56.329 0.155 0.000 1.963 64 c CB 0.000 42.629 42.510 0.198 0.000 2.134 64 c HN 0.000 8.354 8.230 0.206 0.000 0.568