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 1io6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSTYVQALFD FDPQEDGELG FRRGDFIHVM DNSDPNWWKG ACHGQTGMFP DATA SEQUENCE RNYVTPVNR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 0.392 116.105 115.700 0.022 0.000 2.596 2 S HA 0.232 4.732 4.470 0.050 0.000 0.318 2 S C -0.429 174.270 174.600 0.165 0.000 1.097 2 S CA -0.724 57.513 58.200 0.061 0.000 1.080 2 S CB 1.970 65.155 63.200 -0.024 0.000 0.991 2 S HN -0.015 8.307 8.310 0.021 0.000 0.471 3 T N 7.328 121.949 114.554 0.111 0.000 2.669 3 T HA -0.345 3.999 4.350 -0.010 0.000 0.245 3 T C -1.708 172.980 174.700 -0.020 0.000 1.053 3 T CA 1.663 63.783 62.100 0.033 0.000 1.387 3 T CB -0.762 68.124 68.868 0.030 0.000 1.045 3 T HN 0.526 8.816 8.240 0.084 0.000 0.531 4 Y N 2.616 122.864 120.300 -0.086 0.000 2.764 4 Y HA 0.583 5.381 4.550 -0.031 -0.266 0.331 4 Y C -1.324 174.527 175.900 -0.082 0.000 1.280 4 Y CA -0.738 57.321 58.100 -0.068 0.000 1.065 4 Y CB 4.634 43.066 38.460 -0.046 0.000 1.319 4 Y HN -0.329 8.012 8.280 0.101 0.000 0.453 5 V N -7.466 112.469 119.914 0.034 0.000 3.680 5 V HA 0.578 4.798 4.120 -0.094 -0.157 0.312 5 V C -1.982 173.838 176.094 -0.456 0.000 1.541 5 V CA -2.400 59.828 62.300 -0.121 0.000 0.938 5 V CB 2.945 34.789 31.823 0.036 0.000 1.087 5 V HN -0.116 8.141 8.190 0.111 0.000 0.480 6 Q N -2.935 116.615 119.800 -0.416 0.000 2.443 6 Q HA 0.127 4.252 4.340 -0.599 -0.145 0.241 6 Q C -1.378 174.459 176.000 -0.271 0.000 0.880 6 Q CA -0.322 55.160 55.803 -0.535 0.000 0.974 6 Q CB 4.193 32.517 28.738 -0.690 0.000 1.482 6 Q HN -0.549 7.659 8.270 -0.248 -0.086 0.448 7 A N 6.062 128.784 122.820 -0.163 0.000 2.535 7 A HA 0.017 4.474 4.320 0.071 -0.095 0.290 7 A C 0.272 177.813 177.584 -0.072 0.000 1.270 7 A CA 0.565 52.632 52.037 0.050 0.000 0.937 7 A CB -0.503 18.764 19.000 0.446 0.000 1.096 7 A HN 0.578 8.524 8.150 -0.162 0.107 0.534 8 L N 2.246 123.288 121.223 -0.302 0.000 2.187 8 L HA -0.256 3.769 4.340 -0.525 0.000 0.213 8 L C -0.196 176.039 176.870 -1.058 0.000 1.100 8 L CA 2.566 56.946 54.840 -0.766 0.000 0.765 8 L CB 0.162 41.532 42.059 -1.150 0.000 0.904 8 L HN 0.030 8.038 8.230 -0.237 0.080 0.437 9 F N -4.322 115.643 119.950 0.026 0.000 2.574 9 F HA 0.076 4.602 4.527 -0.001 0.000 0.313 9 F C -1.536 174.379 175.800 0.191 0.000 1.130 9 F CA -2.519 55.472 58.000 -0.015 0.000 0.936 9 F CB 2.866 41.686 39.000 -0.300 0.000 1.219 9 F HN -0.750 7.419 8.300 -0.155 0.038 0.445 10 D N 2.064 122.676 120.400 0.352 0.000 2.571 10 D HA -0.328 4.436 4.640 0.293 0.052 0.231 10 D C -1.462 175.032 176.300 0.324 0.000 1.133 10 D CA 0.882 55.047 54.000 0.275 0.000 0.862 10 D CB 0.238 41.129 40.800 0.150 0.000 1.179 10 D HN 0.007 8.564 8.370 0.311 0.000 0.474 11 F N 2.089 121.892 119.950 -0.245 0.000 2.523 11 F HA 0.340 4.814 4.527 -0.087 0.000 0.329 11 F C -1.979 173.505 175.800 -0.527 0.000 1.061 11 F CA -1.251 56.411 58.000 -0.565 0.000 0.967 11 F CB 3.856 41.874 39.000 -1.638 0.000 1.218 11 F HN -0.336 7.708 8.300 -0.232 0.118 0.480 12 D N 2.670 122.029 120.400 -1.735 0.000 2.601 12 D HA 0.291 4.601 4.640 -0.549 0.000 0.230 12 D C -2.580 173.024 176.300 -1.161 0.000 1.106 12 D CA -2.925 50.480 54.000 -0.993 0.000 0.873 12 D CB 2.497 42.971 40.800 -0.544 0.000 1.515 12 D HN -0.186 6.563 8.370 -2.701 0.000 0.468 13 P HA 0.100 4.661 4.420 0.235 0.000 0.276 13 P C -1.132 176.123 177.300 -0.075 0.000 1.253 13 P CA -0.121 62.965 63.100 -0.024 0.000 0.766 13 P CB 0.742 32.482 31.700 0.067 0.000 0.845 14 Q N 3.208 123.017 119.800 0.014 0.000 2.396 14 Q HA -0.092 4.215 4.340 -0.056 0.000 0.220 14 Q C -0.148 175.848 176.000 -0.007 0.000 0.900 14 Q CA 1.159 56.955 55.803 -0.012 0.000 0.925 14 Q CB 0.922 29.680 28.738 0.033 0.000 1.065 14 Q HN 0.632 9.004 8.270 0.171 0.000 0.535 15 E N 0.532 120.736 120.200 0.007 0.000 2.875 15 E HA 0.153 4.484 4.350 -0.032 0.000 0.208 15 E C -1.294 175.308 176.600 0.002 0.000 0.712 15 E CA -0.885 55.501 56.400 -0.024 0.000 1.321 15 E CB 0.851 30.505 29.700 -0.077 0.000 1.796 15 E HN -0.409 7.984 8.360 0.055 0.000 0.410 16 D N -0.279 120.119 120.400 -0.004 0.000 2.458 16 D HA 0.137 4.791 4.640 0.023 0.000 0.258 16 D C -0.306 176.008 176.300 0.024 0.000 1.134 16 D CA -0.155 53.852 54.000 0.012 0.000 0.915 16 D CB -0.933 39.867 40.800 0.000 0.000 1.028 16 D HN 0.150 8.505 8.370 -0.025 0.000 0.508 17 G N 1.759 110.592 108.800 0.055 0.000 2.370 17 G HA2 -0.291 3.711 3.960 0.070 0.000 0.174 17 G HA3 -0.291 3.696 3.960 0.045 0.000 0.174 17 G C -1.463 173.509 174.900 0.121 0.000 1.002 17 G CA -0.056 45.086 45.100 0.069 0.000 0.730 17 G HN -0.129 8.204 8.290 0.072 0.000 0.497 18 E N -0.754 119.543 120.200 0.162 0.000 2.373 18 E HA -0.051 4.622 4.350 0.266 -0.163 0.267 18 E C -0.512 176.322 176.600 0.391 0.000 1.032 18 E CA -1.076 55.503 56.400 0.298 0.000 0.889 18 E CB 0.436 30.379 29.700 0.404 0.000 0.984 18 E HN -0.227 8.210 8.360 0.130 0.000 0.425 19 L N 2.029 123.518 121.223 0.444 0.000 2.506 19 L HA -0.245 4.303 4.340 0.347 0.000 0.281 19 L C 0.126 177.398 176.870 0.669 0.000 1.228 19 L CA 0.828 55.954 54.840 0.476 0.000 0.850 19 L CB 0.633 42.957 42.059 0.442 0.000 1.110 19 L HN -0.182 8.255 8.230 0.448 0.062 0.496 20 G N 2.552 111.713 108.800 0.602 0.000 2.626 20 G HA2 0.317 4.524 3.960 0.412 0.000 0.304 20 G HA3 0.317 4.470 3.960 0.322 0.000 0.304 20 G C -2.412 172.846 174.900 0.598 0.000 1.385 20 G CA -0.394 44.986 45.100 0.467 0.000 0.957 20 G HN 0.012 8.602 8.290 0.499 0.000 0.504 21 F N -2.216 117.953 119.950 0.365 0.000 3.016 21 F HA 0.490 5.170 4.527 0.159 -0.058 0.324 21 F C -2.533 173.378 175.800 0.184 0.000 1.196 21 F CA -2.186 55.951 58.000 0.229 0.000 0.929 21 F CB 2.539 41.658 39.000 0.199 0.000 1.440 21 F HN -0.604 7.396 8.300 -0.501 0.000 0.505 22 R N -3.354 117.336 120.500 0.317 0.000 2.771 22 R HA 0.246 4.680 4.340 0.156 0.000 0.274 22 R C -1.085 175.379 176.300 0.273 0.000 0.987 22 R CA -1.925 54.296 56.100 0.201 0.000 0.908 22 R CB 3.188 33.544 30.300 0.094 0.000 1.213 22 R HN -0.512 8.389 8.270 0.378 -0.405 0.468 23 R N 3.319 123.957 120.500 0.229 0.000 2.474 23 R HA -0.624 4.091 4.340 0.194 -0.259 0.290 23 R C 0.957 177.344 176.300 0.145 0.000 0.918 23 R CA 2.185 58.393 56.100 0.180 0.000 1.130 23 R CB -0.977 29.407 30.300 0.139 0.000 0.881 23 R HN 0.360 8.798 8.270 0.205 -0.045 0.416 24 G N 5.523 114.401 108.800 0.129 0.000 2.179 24 G HA2 -0.430 3.623 3.960 0.155 0.000 0.220 24 G HA3 -0.430 3.625 3.960 0.158 0.000 0.220 24 G C -0.834 174.235 174.900 0.282 0.000 0.990 24 G CA -0.424 44.780 45.100 0.173 0.000 0.646 24 G HN 0.487 8.726 8.290 0.094 0.107 0.517 25 D N 2.956 123.497 120.400 0.235 0.000 2.339 25 D HA 0.069 4.865 4.640 0.261 0.000 0.256 25 D C -0.702 175.730 176.300 0.221 0.000 1.214 25 D CA -0.245 53.903 54.000 0.246 0.000 0.877 25 D CB -0.031 40.920 40.800 0.252 0.000 1.111 25 D HN -0.304 8.137 8.370 0.231 0.067 0.478 26 F N 4.515 124.464 119.950 -0.001 0.000 2.487 26 F HA -0.020 4.666 4.527 -0.011 -0.166 0.364 26 F C 0.671 176.487 175.800 0.026 0.000 1.126 26 F CA -0.720 57.303 58.000 0.038 0.000 1.135 26 F CB -0.405 38.650 39.000 0.091 0.000 1.127 26 F HN 0.109 8.802 8.300 0.656 0.000 0.559 27 I N 5.295 125.760 120.570 -0.175 0.000 2.436 27 I HA -0.121 3.934 4.170 -0.383 -0.116 0.289 27 I C -0.577 175.340 176.117 -0.334 0.000 1.083 27 I CA -0.627 60.401 61.300 -0.453 0.000 1.372 27 I CB 0.700 37.979 38.000 -1.202 0.000 1.408 27 I HN 0.020 8.043 8.210 -0.313 0.000 0.516 28 H N 10.129 128.840 119.070 -0.598 0.000 3.356 28 H HA -0.038 2.869 4.556 -2.942 -0.116 0.260 28 H C 0.241 175.180 175.328 -0.648 0.000 1.570 28 H CA -1.528 53.691 56.048 -1.382 0.000 1.547 28 H CB -0.820 28.360 29.762 -0.969 0.000 1.774 28 H HN 0.476 8.590 8.280 -0.166 0.067 0.542 29 V N 8.475 128.270 119.914 -0.199 0.000 2.628 29 V HA -0.355 3.878 4.120 0.188 0.000 0.282 29 V C -1.384 174.700 176.094 -0.015 0.000 0.968 29 V CA 2.019 64.322 62.300 0.005 0.000 1.171 29 V CB -0.698 31.062 31.823 -0.104 0.000 0.899 29 V HN 0.142 8.118 8.190 -0.316 0.025 0.462 30 M N 5.826 125.397 119.600 -0.048 0.000 2.516 30 M HA 0.071 4.427 4.480 -0.207 0.000 0.259 30 M C -0.492 175.772 176.300 -0.060 0.000 1.146 30 M CA 0.608 55.824 55.300 -0.141 0.000 1.122 30 M CB 1.754 34.236 32.600 -0.197 0.000 1.341 30 M HN -0.439 7.862 8.290 0.033 0.009 0.478 31 D N -1.223 119.172 120.400 -0.009 0.000 2.474 31 D HA 0.254 4.867 4.640 -0.045 0.000 0.234 31 D C -2.006 174.290 176.300 -0.007 0.000 1.323 31 D CA -0.118 53.876 54.000 -0.009 0.000 0.915 31 D CB 0.332 41.149 40.800 0.028 0.000 1.487 31 D HN -0.333 8.011 8.370 0.046 0.053 0.524 32 N N 0.803 119.388 118.700 -0.193 0.000 2.410 32 N HA -0.103 4.368 4.740 -0.449 0.000 0.231 32 N C 0.094 175.547 175.510 -0.094 0.000 1.172 32 N CA 0.673 53.439 53.050 -0.473 0.000 0.849 32 N CB -0.501 37.354 38.487 -1.053 0.000 1.116 32 N HN 0.167 8.419 8.380 -0.214 0.000 0.485 33 S N -1.387 114.332 115.700 0.032 0.000 2.555 33 S HA -0.094 4.392 4.470 0.027 0.000 0.230 33 S C -0.399 174.282 174.600 0.136 0.000 0.978 33 S CA 1.118 59.354 58.200 0.060 0.000 0.934 33 S CB 0.217 63.443 63.200 0.042 0.000 0.766 33 S HN -0.274 7.941 8.310 0.038 0.117 0.533 34 D N 0.188 120.739 120.400 0.252 0.000 2.181 34 D HA 0.326 5.061 4.640 0.158 0.000 0.248 34 D C -1.368 175.107 176.300 0.291 0.000 1.020 34 D CA -2.764 51.379 54.000 0.237 0.000 0.891 34 D CB 2.752 43.685 40.800 0.222 0.000 1.187 34 D HN -0.792 7.712 8.370 0.336 0.068 0.443 35 P HA 0.048 4.589 4.420 0.203 0.000 0.227 35 P C -1.284 175.977 177.300 -0.066 0.000 1.161 35 P CA 1.294 64.461 63.100 0.112 0.000 0.788 35 P CB 1.092 32.837 31.700 0.074 0.000 0.822 36 N N -4.295 114.321 118.700 -0.140 0.000 2.113 36 N HA 0.076 4.505 4.740 -0.517 0.000 0.223 36 N C -1.780 173.305 175.510 -0.707 0.000 1.310 36 N CA 0.393 53.219 53.050 -0.374 0.000 0.896 36 N CB 1.879 40.295 38.487 -0.117 0.000 1.097 36 N HN -0.502 7.843 8.380 -0.008 0.031 0.507 37 W N -0.676 120.337 121.300 -0.479 0.000 2.563 37 W HA 0.442 4.842 4.660 -0.777 -0.206 0.301 37 W C -1.318 174.973 176.519 -0.380 0.000 1.006 37 W CA -0.737 56.295 57.345 -0.523 0.000 1.382 37 W CB 1.806 31.109 29.460 -0.262 0.000 1.262 37 W HN -0.996 7.245 8.180 -0.072 -0.104 0.403 38 W N 4.040 125.011 121.300 -0.549 0.000 2.322 38 W HA 0.176 4.898 4.660 -0.100 -0.122 0.307 38 W C 0.073 176.589 176.519 -0.005 0.000 1.220 38 W CA -3.369 53.831 57.345 -0.242 0.000 1.210 38 W CB 0.736 30.090 29.460 -0.176 0.000 1.223 38 W HN 0.256 7.585 8.180 -1.418 0.000 0.511 39 K N 5.862 126.440 120.400 0.296 0.000 2.278 39 K HA 0.351 5.054 4.320 0.270 -0.221 0.289 39 K C -0.663 176.069 176.600 0.220 0.000 1.080 39 K CA -0.251 56.178 56.287 0.236 0.000 0.934 39 K CB -0.399 32.180 32.500 0.132 0.000 1.093 39 K HN 0.052 8.460 8.250 0.263 0.000 0.459 40 G N 2.831 111.804 108.800 0.289 0.000 2.975 40 G HA2 0.460 4.482 3.960 -0.014 0.000 0.291 40 G HA3 0.460 4.555 3.960 0.147 -0.047 0.291 40 G C -2.923 171.976 174.900 -0.002 0.000 1.334 40 G CA -1.011 44.151 45.100 0.104 0.000 0.843 40 G HN 0.027 8.569 8.290 0.420 0.000 0.548 41 A N -2.987 119.765 122.820 -0.113 0.000 2.637 41 A HA 1.090 5.543 4.320 -0.039 -0.157 0.258 41 A C -1.346 176.174 177.584 -0.107 0.000 1.250 41 A CA -2.425 49.566 52.037 -0.077 0.000 0.931 41 A CB 3.111 22.079 19.000 -0.054 0.000 1.488 41 A HN -0.049 7.911 8.150 -0.156 0.096 0.464 42 C N -5.850 113.462 119.300 0.020 0.000 3.928 42 C HA 0.440 5.037 4.460 0.020 -0.126 0.479 42 C C -1.157 174.029 174.990 0.327 0.000 1.113 42 C CA -0.096 58.990 59.018 0.114 0.000 2.355 42 C CB 3.624 31.474 27.740 0.183 0.000 3.070 42 C HN -0.043 8.207 8.230 0.035 0.000 0.412 43 H N -0.823 118.321 119.070 0.123 0.000 3.345 43 H HA 0.201 4.828 4.556 0.119 0.000 0.215 43 H C 0.120 175.507 175.328 0.100 0.000 1.368 43 H CA -0.207 55.911 56.048 0.116 0.000 1.211 43 H CB -0.366 29.463 29.762 0.111 0.000 2.467 43 H HN -0.347 7.891 8.280 -0.070 0.000 0.530 44 G N -0.945 107.791 108.800 -0.107 0.000 2.316 44 G HA2 -0.326 3.621 3.960 -0.021 0.000 0.203 44 G HA3 -0.326 3.566 3.960 -0.113 0.000 0.203 44 G C -1.017 173.798 174.900 -0.142 0.000 0.999 44 G CA -0.036 45.001 45.100 -0.105 0.000 0.649 44 G HN 0.239 8.519 8.290 -0.015 0.000 0.489 45 Q N 0.655 120.312 119.800 -0.239 0.000 2.297 45 Q HA 0.364 4.662 4.340 -0.070 0.000 0.268 45 Q C -1.170 174.805 176.000 -0.041 0.000 1.045 45 Q CA -1.700 54.033 55.803 -0.117 0.000 0.861 45 Q CB 2.285 30.954 28.738 -0.115 0.000 1.344 45 Q HN -0.193 7.763 8.270 -0.409 0.069 0.452 46 T N -4.319 110.238 114.554 0.004 0.000 2.864 46 T HA 0.771 5.284 4.350 0.024 -0.148 0.289 46 T C -0.442 174.309 174.700 0.086 0.000 1.082 46 T CA -2.275 59.841 62.100 0.026 0.000 1.009 46 T CB 3.491 72.349 68.868 -0.018 0.000 1.234 46 T HN 0.015 8.260 8.240 0.008 0.000 0.526 47 G N -0.952 107.920 108.800 0.120 0.000 2.356 47 G HA2 -0.069 3.958 3.960 0.111 0.000 0.266 47 G HA3 -0.069 4.191 3.960 0.173 -0.196 0.266 47 G C -2.322 172.722 174.900 0.240 0.000 1.312 47 G CA 0.436 45.630 45.100 0.157 0.000 0.922 47 G HN 0.191 8.547 8.290 0.110 0.000 0.480 48 M N 0.889 120.651 119.600 0.271 0.000 2.238 48 M HA 0.394 5.094 4.480 0.366 0.000 0.350 48 M C -0.676 176.020 176.300 0.660 0.000 1.138 48 M CA -2.568 52.964 55.300 0.387 0.000 1.040 48 M CB -0.177 32.545 32.600 0.203 0.000 1.639 48 M HN -0.190 8.342 8.290 0.222 -0.109 0.451 49 F N 1.301 121.467 119.950 0.361 0.000 2.599 49 F HA 0.624 4.898 4.527 -0.422 0.000 0.311 49 F C -3.322 171.908 175.800 -0.951 0.000 1.076 49 F CA -3.070 54.740 58.000 -0.316 0.000 0.937 49 F CB 2.732 41.569 39.000 -0.271 0.000 1.282 49 F HN 0.232 8.723 8.300 0.319 0.000 0.460 50 P HA 0.397 3.577 4.420 -2.519 -0.270 0.276 50 P C 0.312 176.753 177.300 -1.430 0.000 1.264 50 P CA -0.818 61.073 63.100 -2.015 0.000 0.769 50 P CB 0.320 31.178 31.700 -1.403 0.000 0.840 51 R N 6.218 125.637 120.500 -1.801 0.000 2.261 51 R HA -0.349 3.087 4.340 -1.506 0.000 0.236 51 R C 1.154 177.003 176.300 -0.751 0.000 1.141 51 R CA 2.486 57.517 56.100 -1.781 0.000 1.001 51 R CB -0.992 27.255 30.300 -3.422 0.000 0.866 51 R HN 0.183 7.235 8.270 -1.827 0.122 0.468 52 N N -1.536 116.856 118.700 -0.514 0.000 2.250 52 N HA -0.161 4.465 4.740 -0.189 0.000 0.181 52 N C 0.538 176.067 175.510 0.032 0.000 1.017 52 N CA 1.635 54.578 53.050 -0.179 0.000 0.866 52 N CB -0.297 38.120 38.487 -0.117 0.000 0.985 52 N HN -0.141 7.784 8.380 -0.664 0.058 0.429 53 Y N -3.651 116.639 120.300 -0.017 0.000 2.556 53 Y HA -0.240 4.493 4.550 0.304 0.000 0.290 53 Y C -0.664 175.319 175.900 0.138 0.000 1.149 53 Y CA 1.998 60.227 58.100 0.215 0.000 1.329 53 Y CB -0.006 38.689 38.460 0.392 0.000 0.975 53 Y HN -0.356 7.964 8.280 0.236 0.101 0.561 54 V N -10.158 109.873 119.914 0.196 0.000 3.164 54 V HA 0.987 5.296 4.120 -0.060 -0.225 0.313 54 V C -1.633 174.453 176.094 -0.014 0.000 1.188 54 V CA -4.311 58.007 62.300 0.030 0.000 1.058 54 V CB 3.919 35.749 31.823 0.012 0.000 1.110 54 V HN -0.983 7.141 8.190 0.203 0.188 0.453 55 T N -1.406 113.117 114.554 -0.051 0.000 2.912 55 T HA 0.450 4.826 4.350 0.043 0.000 0.299 55 T C -2.343 172.357 174.700 -0.000 0.000 1.052 55 T CA -4.558 57.529 62.100 -0.021 0.000 0.996 55 T CB 1.944 70.750 68.868 -0.103 0.000 1.070 55 T HN -0.002 8.170 8.240 -0.119 -0.003 0.465 56 P HA 0.096 4.702 4.420 0.051 -0.156 0.271 56 P C -0.924 176.356 177.300 -0.033 0.000 1.220 56 P CA -0.417 62.707 63.100 0.040 0.000 0.768 56 P CB 0.347 32.084 31.700 0.061 0.000 0.848 57 V N 1.912 121.797 119.914 -0.049 0.000 3.193 57 V HA 0.208 4.288 4.120 -0.066 0.000 0.320 57 V C -0.138 175.952 176.094 -0.007 0.000 1.112 57 V CA -2.045 60.222 62.300 -0.055 0.000 1.026 57 V CB 1.795 33.560 31.823 -0.097 0.000 1.128 57 V HN -0.460 7.713 8.190 -0.028 0.000 0.452 58 N N -0.903 117.800 118.700 0.005 0.000 4.213 58 N HA -0.215 4.531 4.740 0.009 0.000 0.325 58 N C -1.491 174.018 175.510 -0.002 0.000 2.172 58 N CA 0.802 53.856 53.050 0.006 0.000 2.937 58 N CB 0.705 39.197 38.487 0.008 0.000 0.317 58 N HN 0.048 8.433 8.380 0.008 0.000 0.727 59 R N 0.000 120.499 120.500 -0.002 0.000 0.000 59 R HA 0.000 4.337 4.340 -0.005 0.000 0.000 59 R CA 0.000 56.098 56.100 -0.004 0.000 0.000 59 R CB 0.000 30.298 30.300 -0.003 0.000 0.000 59 R HN 0.000 8.270 8.270 -0.001 0.000 0.000