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 1gfd_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 3.987 3.960 0.045 0.000 0.244 1 G C 0.000 174.980 174.900 0.133 0.000 0.946 1 G CA 0.000 45.142 45.100 0.070 0.000 0.502 2 S N 1.716 117.491 115.700 0.126 0.000 2.614 2 S HA 0.147 4.865 4.470 0.414 0.000 0.259 2 S C -1.112 173.566 174.600 0.130 0.000 1.118 2 S CA 0.464 58.796 58.200 0.220 0.000 1.065 2 S CB 1.119 64.410 63.200 0.153 0.000 1.121 2 S HN -0.089 8.261 8.310 0.066 0.000 0.458 3 T N 3.988 118.578 114.554 0.061 0.000 3.516 3 T HA 0.219 4.530 4.350 -0.065 0.000 0.300 3 T C -1.430 173.162 174.700 -0.179 0.000 0.995 3 T CA 0.110 62.121 62.100 -0.149 0.000 0.982 3 T CB 0.433 69.076 68.868 -0.375 0.000 1.199 3 T HN 0.518 8.820 8.240 0.103 0.000 0.481 4 Y N 0.880 121.244 120.300 0.107 0.000 2.326 4 Y HA 0.675 5.513 4.550 0.152 -0.197 0.324 4 Y C 0.116 176.102 175.900 0.143 0.000 1.291 4 Y CA 0.136 58.322 58.100 0.142 0.000 1.348 4 Y CB 1.266 39.807 38.460 0.135 0.000 1.294 4 Y HN -0.682 7.892 8.280 0.489 0.000 0.525 5 V N -6.989 113.116 119.914 0.319 0.000 3.087 5 V HA 0.713 5.072 4.120 0.239 -0.095 0.311 5 V C -1.404 174.825 176.094 0.225 0.000 1.333 5 V CA -3.539 58.908 62.300 0.246 0.000 1.054 5 V CB 3.811 35.766 31.823 0.221 0.000 1.123 5 V HN -0.103 8.285 8.190 0.330 0.000 0.473 6 Q N -2.353 117.514 119.800 0.112 0.000 2.444 6 Q HA 0.170 4.500 4.340 -0.216 -0.120 0.251 6 Q C -0.542 175.435 176.000 -0.040 0.000 0.939 6 Q CA -1.870 53.900 55.803 -0.055 0.000 0.740 6 Q CB 1.793 30.503 28.738 -0.046 0.000 1.308 6 Q HN 0.022 8.359 8.270 0.122 0.006 0.461 7 A N 5.747 128.537 122.820 -0.050 0.000 2.573 7 A HA -0.285 4.334 4.320 0.280 -0.131 0.266 7 A C -0.229 177.414 177.584 0.098 0.000 1.007 7 A CA 1.213 53.348 52.037 0.164 0.000 0.878 7 A CB 0.064 19.265 19.000 0.334 0.000 0.886 7 A HN 0.967 8.912 8.150 -0.157 0.111 0.507 8 L N 5.439 126.741 121.223 0.132 0.000 2.141 8 L HA -0.158 4.158 4.340 -0.040 0.000 0.209 8 L C -0.759 176.071 176.870 -0.067 0.000 1.094 8 L CA 2.636 57.488 54.840 0.019 0.000 0.763 8 L CB 0.995 43.077 42.059 0.038 0.000 0.908 8 L HN 0.532 8.835 8.230 0.219 0.058 0.437 9 F N -5.441 114.496 119.950 -0.022 0.000 2.950 9 F HA 0.063 4.571 4.527 -0.031 0.000 0.327 9 F C -2.340 173.527 175.800 0.111 0.000 1.197 9 F CA -0.817 57.158 58.000 -0.041 0.000 0.954 9 F CB 3.931 42.772 39.000 -0.265 0.000 1.442 9 F HN -0.844 7.598 8.300 0.264 0.016 0.509 10 D N 0.257 120.909 120.400 0.419 0.000 2.277 10 D HA -0.019 4.683 4.640 0.103 0.000 0.249 10 D C -1.426 174.994 176.300 0.199 0.000 1.134 10 D CA 0.199 54.323 54.000 0.207 0.000 0.863 10 D CB -0.148 40.750 40.800 0.163 0.000 1.143 10 D HN -0.047 8.728 8.370 0.674 0.000 0.458 11 F N 5.227 124.969 119.950 -0.346 0.000 2.382 11 F HA 0.227 4.618 4.527 -0.228 0.000 0.361 11 F C -2.254 173.319 175.800 -0.378 0.000 1.109 11 F CA -1.648 56.070 58.000 -0.469 0.000 1.031 11 F CB 2.229 40.633 39.000 -0.994 0.000 1.234 11 F HN -0.364 7.699 8.300 -0.394 0.000 0.445 12 D N 7.126 126.983 120.400 -0.905 0.000 2.264 12 D HA 0.274 4.636 4.640 -0.465 0.000 0.250 12 D C -1.752 173.986 176.300 -0.936 0.000 1.113 12 D CA -2.951 50.646 54.000 -0.672 0.000 0.871 12 D CB -0.363 40.209 40.800 -0.380 0.000 1.167 12 D HN -0.009 7.914 8.370 -0.745 0.000 0.447 13 P HA -0.101 4.535 4.420 -0.072 -0.258 0.268 13 P C -1.077 176.094 177.300 -0.214 0.000 1.189 13 P CA 0.597 63.558 63.100 -0.232 0.000 0.771 13 P CB 0.781 32.459 31.700 -0.037 0.000 0.822 14 Q N -1.752 118.033 119.800 -0.025 0.000 1.930 14 Q HA 0.124 4.439 4.340 -0.042 0.000 0.190 14 Q C -1.327 174.710 176.000 0.061 0.000 0.766 14 Q CA -0.029 55.776 55.803 0.003 0.000 0.931 14 Q CB 2.045 30.802 28.738 0.031 0.000 1.227 14 Q HN 0.654 9.274 8.270 0.123 -0.277 0.417 15 E N -0.394 119.866 120.200 0.100 0.000 2.429 15 E HA 0.195 4.571 4.350 0.042 0.000 0.276 15 E C -1.823 174.825 176.600 0.081 0.000 0.953 15 E CA -1.340 55.108 56.400 0.080 0.000 0.787 15 E CB 3.468 33.227 29.700 0.098 0.000 1.307 15 E HN -0.525 7.986 8.360 0.125 -0.076 0.458 16 D N 2.151 122.584 120.400 0.056 0.000 2.359 16 D HA -0.068 4.606 4.640 0.056 0.000 0.250 16 D C 0.297 176.643 176.300 0.077 0.000 1.264 16 D CA 1.114 55.148 54.000 0.056 0.000 0.911 16 D CB -0.607 40.214 40.800 0.036 0.000 1.056 16 D HN 0.286 8.679 8.370 0.039 0.000 0.499 17 G N 4.715 113.575 108.800 0.101 0.000 2.253 17 G HA2 -0.377 3.650 3.960 0.111 0.000 0.209 17 G HA3 -0.377 3.645 3.960 0.103 0.000 0.209 17 G C -0.228 174.779 174.900 0.178 0.000 0.997 17 G CA -0.383 44.789 45.100 0.119 0.000 0.640 17 G HN 0.100 8.451 8.290 0.101 0.000 0.496 18 E N 0.396 120.724 120.200 0.213 0.000 2.552 18 E HA -0.339 4.220 4.350 0.348 0.000 0.269 18 E C -0.559 176.271 176.600 0.384 0.000 1.287 18 E CA 1.168 57.768 56.400 0.334 0.000 1.120 18 E CB 0.583 30.524 29.700 0.402 0.000 1.010 18 E HN -0.615 7.674 8.360 0.178 0.178 0.489 19 L N -0.696 120.848 121.223 0.536 0.000 2.352 19 L HA 0.053 4.729 4.340 0.559 0.000 0.269 19 L C -1.561 175.744 176.870 0.724 0.000 1.034 19 L CA -0.770 54.448 54.840 0.630 0.000 0.806 19 L CB 3.204 45.626 42.059 0.605 0.000 1.244 19 L HN -0.302 8.301 8.230 0.621 0.000 0.447 20 G N -0.053 109.191 108.800 0.741 0.000 2.704 20 G HA2 0.522 4.784 3.960 0.147 0.000 0.280 20 G HA3 0.522 4.449 3.960 -0.054 0.000 0.280 20 G C -2.161 172.852 174.900 0.188 0.000 1.499 20 G CA 0.212 45.437 45.100 0.209 0.000 1.146 20 G HN 0.081 9.205 8.290 1.391 0.000 0.558 21 F N 0.282 120.331 119.950 0.165 0.000 2.849 21 F HA 0.519 5.077 4.527 0.051 0.000 0.341 21 F C -2.528 173.337 175.800 0.108 0.000 1.185 21 F CA -2.812 55.264 58.000 0.126 0.000 1.007 21 F CB 1.957 41.066 39.000 0.182 0.000 1.454 21 F HN -0.511 7.462 8.300 -0.544 0.000 0.518 22 R N -1.607 119.081 120.500 0.314 0.000 2.538 22 R HA 0.249 4.646 4.340 0.096 0.000 0.292 22 R C -0.444 175.939 176.300 0.138 0.000 1.008 22 R CA -1.283 54.907 56.100 0.149 0.000 0.896 22 R CB 3.009 33.351 30.300 0.070 0.000 1.187 22 R HN 0.425 9.090 8.270 0.395 -0.158 0.440 23 R N 4.442 125.000 120.500 0.097 0.000 3.016 23 R HA -0.670 3.773 4.340 0.024 -0.089 0.206 23 R C 1.045 177.292 176.300 -0.088 0.000 0.837 23 R CA 2.205 58.293 56.100 -0.020 0.000 0.969 23 R CB -0.339 29.864 30.300 -0.160 0.000 0.971 23 R HN 0.516 8.893 8.270 0.110 -0.041 0.376 24 G N 4.731 113.434 108.800 -0.161 0.000 2.267 24 G HA2 -0.531 3.210 3.960 -0.366 0.000 0.257 24 G HA3 -0.531 3.260 3.960 -0.281 0.000 0.257 24 G C -0.574 173.916 174.900 -0.683 0.000 0.998 24 G CA -0.179 44.707 45.100 -0.357 0.000 0.620 24 G HN 0.851 8.944 8.290 -0.114 0.129 0.529 25 D N 2.612 122.815 120.400 -0.330 0.000 2.434 25 D HA -0.095 4.361 4.640 -0.307 0.000 0.252 25 D C -0.133 175.923 176.300 -0.407 0.000 1.185 25 D CA 1.696 55.526 54.000 -0.282 0.000 0.886 25 D CB 0.533 41.380 40.800 0.078 0.000 1.148 25 D HN -0.413 7.666 8.370 -0.108 0.227 0.483 26 F N 3.785 123.747 119.950 0.021 0.000 2.462 26 F HA 0.145 4.911 4.527 0.031 -0.221 0.360 26 F C 0.062 175.845 175.800 -0.030 0.000 1.134 26 F CA -0.176 57.841 58.000 0.029 0.000 1.148 26 F CB -0.073 38.970 39.000 0.072 0.000 1.147 26 F HN -0.104 8.097 8.300 -0.165 0.000 0.550 27 I N 2.698 123.223 120.570 -0.076 0.000 2.638 27 I HA -0.204 3.746 4.170 -0.367 0.000 0.286 27 I C -1.521 174.527 176.117 -0.115 0.000 1.088 27 I CA -0.795 60.306 61.300 -0.332 0.000 1.397 27 I CB 1.943 39.470 38.000 -0.789 0.000 1.414 27 I HN -0.026 8.126 8.210 -0.096 0.000 0.566 28 H N 8.416 127.293 119.070 -0.323 0.000 2.690 28 H HA 0.198 4.341 4.556 -0.688 0.000 0.280 28 H C -0.929 174.163 175.328 -0.393 0.000 1.138 28 H CA -1.972 53.806 56.048 -0.451 0.000 1.241 28 H CB 0.582 30.131 29.762 -0.356 0.000 1.394 28 H HN 0.141 8.189 8.280 -0.225 0.097 0.489 29 V N 8.258 127.847 119.914 -0.542 0.000 2.415 29 V HA -0.326 3.821 4.120 -0.210 -0.153 0.252 29 V C -0.746 174.967 176.094 -0.635 0.000 1.043 29 V CA 1.626 63.667 62.300 -0.432 0.000 1.149 29 V CB -1.205 30.390 31.823 -0.380 0.000 1.143 29 V HN 0.090 8.003 8.190 -0.461 0.000 0.478 30 M N 7.544 126.843 119.600 -0.502 0.000 2.349 30 M HA -0.162 3.978 4.480 -0.567 0.000 0.266 30 M C -0.032 176.096 176.300 -0.285 0.000 1.076 30 M CA 1.516 56.564 55.300 -0.420 0.000 1.126 30 M CB 0.846 33.303 32.600 -0.238 0.000 1.392 30 M HN 0.018 8.094 8.290 -0.346 0.006 0.440 31 D N -3.326 116.919 120.400 -0.258 0.000 2.296 31 D HA 0.159 4.646 4.640 -0.256 0.000 0.224 31 D C -2.007 174.118 176.300 -0.292 0.000 1.324 31 D CA 0.311 54.174 54.000 -0.229 0.000 0.940 31 D CB 2.523 43.254 40.800 -0.115 0.000 1.492 31 D HN -0.785 7.423 8.370 -0.236 0.020 0.531 32 N N 2.219 120.591 118.700 -0.547 0.000 2.411 32 N HA -0.176 3.659 4.740 -1.509 0.000 0.282 32 N C -0.574 174.844 175.510 -0.154 0.000 1.322 32 N CA 1.008 53.530 53.050 -0.879 0.000 0.943 32 N CB -0.269 37.649 38.487 -0.948 0.000 1.266 32 N HN 0.303 8.358 8.380 -0.541 0.000 0.486 33 S N 2.804 118.580 115.700 0.128 0.000 2.370 33 S HA -0.067 4.452 4.470 0.081 0.000 0.214 33 S C 0.162 174.908 174.600 0.244 0.000 1.033 33 S CA 1.591 59.891 58.200 0.167 0.000 0.941 33 S CB 0.604 63.899 63.200 0.158 0.000 0.886 33 S HN 0.230 8.679 8.310 0.233 0.000 0.521 34 D N -0.487 120.116 120.400 0.339 0.000 2.326 34 D HA 0.382 5.118 4.640 0.160 0.000 0.251 34 D C -1.473 174.928 176.300 0.169 0.000 1.023 34 D CA -2.473 51.659 54.000 0.220 0.000 0.966 34 D CB 1.040 41.952 40.800 0.187 0.000 1.156 34 D HN -0.558 8.064 8.370 0.421 0.000 0.494 35 P HA -0.126 4.310 4.420 0.026 0.000 0.211 35 P C -0.040 177.090 177.300 -0.283 0.000 1.179 35 P CA 2.429 65.505 63.100 -0.040 0.000 0.910 35 P CB 0.540 32.235 31.700 -0.009 0.000 0.785 36 N N -4.102 114.496 118.700 -0.170 0.000 2.322 36 N HA -0.124 4.345 4.740 -0.452 0.000 0.194 36 N C -1.558 173.677 175.510 -0.459 0.000 1.126 36 N CA 0.589 53.465 53.050 -0.290 0.000 0.845 36 N CB 0.458 38.902 38.487 -0.073 0.000 0.976 36 N HN 0.297 8.661 8.380 -0.027 0.000 0.475 37 W N -2.460 118.578 121.300 -0.436 0.000 2.998 37 W HA 0.171 4.706 4.660 -0.519 -0.186 0.335 37 W C -2.096 174.272 176.519 -0.251 0.000 1.110 37 W CA -0.434 56.680 57.345 -0.385 0.000 1.230 37 W CB 3.173 32.516 29.460 -0.195 0.000 1.405 37 W HN -0.508 7.383 8.180 -0.139 0.206 0.493 38 W N 0.501 121.578 121.300 -0.372 0.000 3.047 38 W HA 0.336 5.036 4.660 -0.056 -0.073 0.341 38 W C -2.285 174.274 176.519 0.067 0.000 1.225 38 W CA -2.071 55.142 57.345 -0.220 0.000 1.150 38 W CB 4.854 34.094 29.460 -0.367 0.000 1.470 38 W HN 0.788 8.647 8.180 -0.535 0.000 0.578 39 K N -0.074 120.561 120.400 0.392 0.000 2.123 39 K HA 0.621 5.340 4.320 0.415 -0.149 0.259 39 K C -0.601 176.194 176.600 0.325 0.000 0.960 39 K CA -1.442 55.049 56.287 0.340 0.000 0.872 39 K CB 2.872 35.455 32.500 0.138 0.000 1.079 39 K HN -0.139 8.250 8.250 0.231 0.000 0.440 40 G N 2.222 111.120 108.800 0.163 0.000 2.664 40 G HA2 0.308 4.385 3.960 -0.162 0.000 0.303 40 G HA3 0.308 4.030 3.960 -0.350 0.028 0.303 40 G C -3.341 171.467 174.900 -0.152 0.000 1.243 40 G CA -0.098 44.925 45.100 -0.128 0.000 0.826 40 G HN 0.450 8.844 8.290 0.175 0.000 0.498 41 A N -2.829 119.861 122.820 -0.216 0.000 2.565 41 A HA 0.571 4.934 4.320 -0.178 -0.150 0.298 41 A C -2.296 175.196 177.584 -0.153 0.000 1.062 41 A CA -0.202 51.745 52.037 -0.151 0.000 0.723 41 A CB 2.850 21.823 19.000 -0.045 0.000 1.282 41 A HN -0.565 7.491 8.150 -0.294 -0.082 0.400 42 C N 3.482 122.650 119.300 -0.220 0.000 3.370 42 C HA 0.354 4.801 4.460 -0.021 0.000 0.116 42 C C -0.694 174.245 174.990 -0.084 0.000 2.679 42 C CA -1.067 57.888 59.018 -0.105 0.000 0.851 42 C CB 1.519 29.239 27.740 -0.034 0.000 1.519 42 C HN 0.229 8.251 8.230 -0.347 0.000 0.647 43 H N 1.045 120.163 119.070 0.081 0.000 3.901 43 H HA -0.090 4.513 4.556 0.078 0.000 0.233 43 H C 0.523 175.893 175.328 0.069 0.000 1.479 43 H CA -0.152 55.946 56.048 0.084 0.000 1.555 43 H CB -2.354 27.471 29.762 0.105 0.000 1.802 43 H HN 0.013 8.311 8.280 0.029 0.000 0.666 44 G N 1.444 110.242 108.800 -0.003 0.000 2.393 44 G HA2 -0.550 3.402 3.960 -0.012 0.000 0.304 44 G HA3 -0.550 3.430 3.960 0.035 0.000 0.304 44 G C -1.501 173.371 174.900 -0.046 0.000 0.977 44 G CA 0.960 46.056 45.100 -0.007 0.000 0.803 44 G HN 0.522 8.791 8.290 0.017 0.031 0.511 45 Q N -1.861 117.820 119.800 -0.197 0.000 2.289 45 Q HA 0.217 4.527 4.340 -0.049 0.000 0.270 45 Q C -1.193 174.679 176.000 -0.213 0.000 1.038 45 Q CA -1.786 53.922 55.803 -0.157 0.000 0.812 45 Q CB 4.075 32.789 28.738 -0.040 0.000 1.300 45 Q HN -0.450 7.534 8.270 -0.359 0.071 0.427 46 T N -0.339 114.175 114.554 -0.067 0.000 2.852 46 T HA 0.625 5.058 4.350 -0.076 -0.128 0.281 46 T C 0.234 174.967 174.700 0.054 0.000 0.993 46 T CA -2.186 59.897 62.100 -0.029 0.000 0.933 46 T CB 1.542 70.412 68.868 0.003 0.000 1.187 46 T HN 0.175 8.400 8.240 -0.024 0.000 0.559 47 G N -1.843 107.018 108.800 0.103 0.000 2.362 47 G HA2 -0.024 4.038 3.960 0.170 0.000 0.288 47 G HA3 -0.024 4.193 3.960 0.230 -0.119 0.288 47 G C -2.895 172.187 174.900 0.303 0.000 1.305 47 G CA -0.107 45.111 45.100 0.197 0.000 0.910 47 G HN -0.497 7.839 8.290 0.077 0.000 0.518 48 M N -0.546 119.286 119.600 0.386 0.000 2.528 48 M HA 1.038 6.061 4.480 0.580 -0.195 0.318 48 M C -1.193 175.491 176.300 0.640 0.000 1.195 48 M CA -0.301 55.318 55.300 0.532 0.000 1.000 48 M CB 3.791 36.665 32.600 0.457 0.000 1.615 48 M HN 0.197 8.695 8.290 0.345 0.000 0.469 49 F N -4.820 115.202 119.950 0.120 0.000 2.650 49 F HA 0.649 4.706 4.527 -0.783 0.000 0.310 49 F C -3.616 171.595 175.800 -0.982 0.000 1.112 49 F CA -3.127 54.592 58.000 -0.469 0.000 0.986 49 F CB 0.521 39.462 39.000 -0.097 0.000 1.285 49 F HN 0.640 9.105 8.300 0.276 0.000 0.440 50 P HA 0.066 3.032 4.420 -2.664 -0.144 0.263 50 P C 0.540 177.184 177.300 -1.094 0.000 1.195 50 P CA -0.311 61.661 63.100 -1.880 0.000 0.762 50 P CB 0.022 30.899 31.700 -1.372 0.000 0.799 51 R N 5.150 124.967 120.500 -1.138 0.000 2.193 51 R HA -0.316 3.476 4.340 -0.913 0.000 0.229 51 R C 1.149 177.141 176.300 -0.514 0.000 1.110 51 R CA 2.570 58.075 56.100 -0.992 0.000 0.988 51 R CB -0.172 29.189 30.300 -1.565 0.000 0.871 51 R HN 0.370 7.772 8.270 -1.215 0.139 0.458 52 N N -2.869 115.604 118.700 -0.379 0.000 2.398 52 N HA -0.037 4.601 4.740 -0.170 0.000 0.188 52 N C -0.043 175.473 175.510 0.011 0.000 1.122 52 N CA 1.610 54.569 53.050 -0.153 0.000 0.866 52 N CB 0.239 38.656 38.487 -0.117 0.000 0.970 52 N HN -0.262 7.779 8.380 -0.492 0.044 0.462 53 Y N -1.789 118.433 120.300 -0.131 0.000 2.493 53 Y HA 0.027 4.639 4.550 0.103 0.000 0.275 53 Y C -1.334 174.691 175.900 0.209 0.000 1.183 53 Y CA -0.417 57.728 58.100 0.074 0.000 1.258 53 Y CB 0.262 38.765 38.460 0.072 0.000 1.108 53 Y HN -0.310 7.782 8.280 0.032 0.207 0.521 54 V N -6.779 113.263 119.914 0.213 0.000 3.182 54 V HA 0.453 4.908 4.120 0.197 -0.217 0.308 54 V C -1.728 174.434 176.094 0.113 0.000 1.240 54 V CA -3.229 59.190 62.300 0.199 0.000 1.063 54 V CB 3.253 35.253 31.823 0.295 0.000 1.076 54 V HN -0.913 7.242 8.190 0.106 0.099 0.446 55 T N -1.810 112.812 114.554 0.114 0.000 2.952 55 T HA 0.446 4.845 4.350 0.082 0.000 0.305 55 T C -2.287 172.491 174.700 0.131 0.000 1.064 55 T CA -3.859 58.297 62.100 0.095 0.000 1.008 55 T CB 2.322 71.225 68.868 0.059 0.000 1.078 55 T HN -0.590 7.808 8.240 0.119 -0.086 0.459 56 P HA 0.057 4.588 4.420 0.184 0.000 0.269 56 P C -1.016 176.364 177.300 0.134 0.000 1.209 56 P CA -0.447 62.743 63.100 0.151 0.000 0.776 56 P CB 0.680 32.460 31.700 0.132 0.000 0.876 57 V N -1.606 118.400 119.914 0.152 0.000 3.379 57 V HA 0.145 4.339 4.120 0.123 0.000 0.249 57 V C 0.609 176.760 176.094 0.095 0.000 1.184 57 V CA -0.077 62.304 62.300 0.135 0.000 1.106 57 V CB 0.399 32.325 31.823 0.172 0.000 0.826 57 V HN -0.126 8.168 8.190 0.173 0.000 0.465 58 N N 2.035 120.794 118.700 0.098 0.000 3.034 58 N HA 0.032 4.805 4.740 0.055 0.000 0.265 58 N C -0.446 175.101 175.510 0.063 0.000 1.166 58 N CA -0.023 53.070 53.050 0.071 0.000 1.081 58 N CB -0.565 37.967 38.487 0.075 0.000 1.378 58 N HN 0.064 8.517 8.380 0.121 0.000 0.520 59 R N 0.000 120.532 120.500 0.054 0.000 0.000 59 R HA 0.000 4.365 4.340 0.042 0.000 0.000 59 R CA 0.000 56.128 56.100 0.047 0.000 0.000 59 R CB 0.000 30.333 30.300 0.055 0.000 0.000 59 R HN 0.000 8.269 8.270 0.052 0.032 0.000