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 1vry_1_A DATA FIRST_RESID -3 DATA SEQUENCE LPARVGLGIT TVLTLTTQSS GSRASLPKVS YVKAIDIWLA VCLLFVFSAL DATA SEQUENCE LEYAAVNFVS R 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 -3 L HA 0.000 4.342 4.340 0.004 0.000 0.249 -3 L C 0.000 176.872 176.870 0.003 0.000 1.165 -3 L CA 0.000 54.842 54.840 0.004 0.000 0.813 -3 L CB 0.000 42.060 42.059 0.002 0.000 0.961 -2 P HA -0.114 4.306 4.420 0.001 0.000 0.215 -2 P C 1.339 178.642 177.300 0.004 0.000 1.157 -2 P CA 2.369 65.471 63.100 0.003 0.000 0.868 -2 P CB -0.351 31.351 31.700 0.003 0.000 0.788 -1 A N -1.298 121.526 122.820 0.006 0.000 1.933 -1 A HA -0.184 4.141 4.320 0.009 0.000 0.218 -1 A C 1.851 179.441 177.584 0.010 0.000 1.175 -1 A CA 2.512 54.555 52.037 0.009 0.000 0.628 -1 A CB -0.664 18.342 19.000 0.009 0.000 0.814 -1 A HN 0.080 8.233 8.150 0.006 0.000 0.444 0 R N -1.389 119.116 120.500 0.009 0.000 2.170 0 R HA -0.250 4.098 4.340 0.014 0.000 0.242 0 R C 2.089 178.396 176.300 0.010 0.000 1.145 0 R CA 2.406 58.512 56.100 0.011 0.000 0.984 0 R CB -1.051 29.254 30.300 0.009 0.000 0.869 0 R HN 0.436 8.610 8.270 0.007 0.100 0.455 1 V N -1.194 118.723 119.914 0.005 0.000 2.216 1 V HA -0.434 3.680 4.120 -0.009 0.000 0.242 1 V C 1.585 177.682 176.094 0.006 0.000 1.042 1 V CA 4.683 66.982 62.300 -0.002 0.000 0.991 1 V CB -0.713 31.105 31.823 -0.007 0.000 0.633 1 V HN -0.366 7.678 8.190 0.004 0.148 0.449 2 G N -1.204 107.603 108.800 0.011 0.000 2.469 2 G HA2 -0.350 3.624 3.960 0.023 0.000 0.220 2 G HA3 -0.350 3.622 3.960 0.021 0.000 0.220 2 G C 1.908 176.828 174.900 0.033 0.000 1.136 2 G CA 2.254 47.367 45.100 0.022 0.000 0.759 2 G HN -0.377 7.918 8.290 0.008 0.000 0.562 3 L N 1.606 122.845 121.223 0.028 0.000 2.027 3 L HA -0.234 4.126 4.340 0.033 0.000 0.206 3 L C 2.630 179.526 176.870 0.044 0.000 1.074 3 L CA 2.609 57.468 54.840 0.032 0.000 0.745 3 L CB -1.055 41.019 42.059 0.024 0.000 0.898 3 L HN 0.468 8.691 8.230 0.021 0.019 0.433 4 G N -0.770 108.056 108.800 0.043 0.000 2.421 4 G HA2 -0.329 3.666 3.960 0.058 0.000 0.216 4 G HA3 -0.329 3.659 3.960 0.047 0.000 0.216 4 G C 1.876 176.837 174.900 0.101 0.000 1.171 4 G CA 2.192 47.327 45.100 0.059 0.000 0.775 4 G HN 0.355 8.545 8.290 0.031 0.119 0.543 5 I N 2.341 122.970 120.570 0.099 0.000 2.142 5 I HA -0.372 3.981 4.170 0.305 0.000 0.240 5 I C 2.093 178.323 176.117 0.189 0.000 1.078 5 I CA 2.356 63.766 61.300 0.184 0.000 1.343 5 I CB -1.169 36.895 38.000 0.106 0.000 1.046 5 I HN 0.086 8.331 8.210 0.058 0.000 0.405 6 T N 1.951 116.572 114.554 0.112 0.000 2.778 6 T HA -0.395 4.007 4.350 0.088 0.000 0.269 6 T C 2.317 177.061 174.700 0.073 0.000 1.050 6 T CA 5.233 67.383 62.100 0.083 0.000 1.137 6 T CB -0.667 68.234 68.868 0.054 0.000 0.860 6 T HN 0.254 8.546 8.240 0.087 0.000 0.468 7 T N 3.313 117.913 114.554 0.077 0.000 2.746 7 T HA -0.277 4.100 4.350 0.044 0.000 0.267 7 T C 1.703 176.444 174.700 0.068 0.000 1.039 7 T CA 4.775 66.912 62.100 0.062 0.000 1.142 7 T CB -0.205 68.699 68.868 0.061 0.000 0.866 7 T HN -0.320 7.844 8.240 0.084 0.126 0.444 8 V N 1.596 121.578 119.914 0.113 0.000 2.343 8 V HA -0.550 3.601 4.120 0.052 0.000 0.247 8 V C 1.423 177.533 176.094 0.027 0.000 1.051 8 V CA 4.659 67.011 62.300 0.088 0.000 1.036 8 V CB -0.596 31.354 31.823 0.210 0.000 0.654 8 V HN -0.271 7.918 8.190 0.153 0.093 0.451 9 L N -0.958 120.307 121.223 0.070 0.000 2.081 9 L HA -0.226 4.125 4.340 0.018 0.000 0.212 9 L C 2.954 179.821 176.870 -0.005 0.000 1.080 9 L CA 3.244 58.106 54.840 0.036 0.000 0.754 9 L CB -1.861 40.239 42.059 0.069 0.000 0.893 9 L HN 0.778 8.893 8.230 0.128 0.191 0.433 10 T N 0.711 115.269 114.554 0.006 0.000 2.708 10 T HA -0.323 4.015 4.350 -0.020 0.000 0.266 10 T C 1.966 176.650 174.700 -0.027 0.000 1.037 10 T CA 4.934 67.027 62.100 -0.011 0.000 1.146 10 T CB -0.134 68.736 68.868 0.003 0.000 0.865 10 T HN -0.103 8.039 8.240 0.027 0.114 0.435 11 L N -0.723 120.493 121.223 -0.012 0.000 2.083 11 L HA -0.363 3.972 4.340 -0.008 0.000 0.209 11 L C 2.395 179.247 176.870 -0.030 0.000 1.083 11 L CA 3.133 57.968 54.840 -0.008 0.000 0.752 11 L CB -0.749 41.317 42.059 0.012 0.000 0.899 11 L HN -0.342 7.816 8.230 0.003 0.074 0.433 12 T N 1.915 116.434 114.554 -0.058 0.000 2.720 12 T HA -0.446 3.876 4.350 -0.047 0.000 0.268 12 T C 1.826 176.306 174.700 -0.367 0.000 1.037 12 T CA 5.648 67.654 62.100 -0.156 0.000 1.144 12 T CB -0.353 68.451 68.868 -0.106 0.000 0.864 12 T HN 0.493 8.483 8.240 -0.044 0.223 0.444 13 T N 3.816 118.236 114.554 -0.224 0.000 2.809 13 T HA -0.159 4.007 4.350 -0.306 0.000 0.260 13 T C 1.889 176.476 174.700 -0.188 0.000 1.039 13 T CA 5.124 67.089 62.100 -0.225 0.000 1.141 13 T CB 0.001 68.790 68.868 -0.132 0.000 0.869 13 T HN -0.495 7.563 8.240 -0.140 0.097 0.437 14 Q N 0.952 120.684 119.800 -0.114 0.000 1.994 14 Q HA -0.269 4.030 4.340 -0.069 0.000 0.198 14 Q C 1.662 177.631 176.000 -0.051 0.000 0.976 14 Q CA 2.715 58.476 55.803 -0.068 0.000 0.828 14 Q CB 0.143 28.861 28.738 -0.034 0.000 0.894 14 Q HN 0.055 8.269 8.270 -0.094 0.000 0.432 15 S N -1.019 114.670 115.700 -0.018 0.000 2.380 15 S HA -0.347 4.158 4.470 0.057 0.000 0.229 15 S C 2.154 176.810 174.600 0.093 0.000 1.043 15 S CA 2.674 60.913 58.200 0.064 0.000 1.038 15 S CB 0.042 63.328 63.200 0.144 0.000 0.872 15 S HN 0.224 8.407 8.310 -0.022 0.114 0.456 16 S N -0.260 115.391 115.700 -0.082 0.000 2.355 16 S HA -0.238 4.349 4.470 0.196 0.000 0.222 16 S C 1.149 175.699 174.600 -0.084 0.000 1.031 16 S CA 2.162 60.216 58.200 -0.242 0.000 0.993 16 S CB 0.343 62.824 63.200 -1.198 0.000 0.859 16 S HN -0.878 7.290 8.310 -0.222 0.008 0.453 17 G N 1.966 110.696 108.800 -0.116 0.000 2.323 17 G HA2 -0.351 3.570 3.960 -0.066 0.000 0.292 17 G HA3 -0.351 3.606 3.960 -0.006 0.000 0.292 17 G C 0.324 175.200 174.900 -0.039 0.000 1.040 17 G CA 0.659 45.728 45.100 -0.052 0.000 0.942 17 G HN -0.320 7.799 8.290 -0.170 0.070 0.506 18 S N -1.413 114.231 115.700 -0.093 0.000 2.371 18 S HA -0.170 4.288 4.470 -0.020 0.000 0.221 18 S C 0.536 175.098 174.600 -0.063 0.000 1.036 18 S CA 2.012 60.173 58.200 -0.065 0.000 0.965 18 S CB 0.708 63.850 63.200 -0.097 0.000 0.845 18 S HN -0.554 7.654 8.310 -0.169 0.000 0.475 19 R N 0.882 121.336 120.500 -0.078 0.000 2.090 19 R HA -0.120 4.188 4.340 -0.054 0.000 0.228 19 R C 1.866 178.139 176.300 -0.046 0.000 1.110 19 R CA 2.221 58.285 56.100 -0.061 0.000 0.973 19 R CB -0.177 30.083 30.300 -0.067 0.000 0.869 19 R HN 0.056 8.263 8.270 -0.105 0.000 0.440 20 A N -3.458 119.335 122.820 -0.045 0.000 1.883 20 A HA -0.191 4.111 4.320 -0.030 0.000 0.217 20 A C 0.529 178.099 177.584 -0.023 0.000 1.186 20 A CA 2.033 54.051 52.037 -0.031 0.000 0.624 20 A CB -0.095 18.889 19.000 -0.027 0.000 0.822 20 A HN 0.027 8.143 8.150 -0.056 0.000 0.444 21 S N -4.966 110.722 115.700 -0.021 0.000 5.037 21 S HA -0.113 4.343 4.470 -0.023 0.000 0.158 21 S C -0.587 174.002 174.600 -0.020 0.000 1.095 21 S CA 0.113 58.302 58.200 -0.018 0.000 1.338 21 S CB 1.094 64.289 63.200 -0.010 0.000 1.762 21 S HN -0.711 7.586 8.310 -0.023 0.000 0.498 22 L N 2.497 123.721 121.223 0.001 0.000 3.550 22 L HA -0.138 4.244 4.340 0.069 0.000 0.523 22 L C -2.172 174.694 176.870 -0.007 0.000 1.312 22 L CA 0.307 55.157 54.840 0.018 0.000 0.864 22 L CB -0.790 41.262 42.059 -0.013 0.000 1.592 22 L HN 0.117 8.352 8.230 0.009 0.000 0.859 23 P HA -0.004 4.408 4.420 -0.014 0.000 0.213 23 P C -0.380 176.932 177.300 0.021 0.000 1.170 23 P CA 1.288 64.392 63.100 0.006 0.000 0.893 23 P CB 0.445 32.154 31.700 0.015 0.000 0.784 24 K N -8.582 111.861 120.400 0.072 0.000 2.804 24 K HA 0.025 4.441 4.320 0.160 0.000 0.187 24 K C 0.603 177.289 176.600 0.143 0.000 2.305 24 K CA 0.608 56.965 56.287 0.117 0.000 1.426 24 K CB -0.930 31.613 32.500 0.071 0.000 2.580 24 K HN -0.489 7.808 8.250 0.078 0.000 0.527 25 V N 3.187 123.154 119.914 0.089 0.000 2.295 25 V HA -0.261 3.897 4.120 0.063 0.000 0.246 25 V C 1.973 178.117 176.094 0.082 0.000 1.049 25 V CA 2.454 64.796 62.300 0.070 0.000 1.024 25 V CB -0.474 31.375 31.823 0.044 0.000 0.648 25 V HN -0.015 8.216 8.190 0.068 0.000 0.447 26 S N -1.662 114.095 115.700 0.094 0.000 2.419 26 S HA -0.283 4.233 4.470 0.076 0.000 0.233 26 S C 1.737 176.436 174.600 0.165 0.000 1.016 26 S CA 2.859 61.120 58.200 0.102 0.000 0.974 26 S CB -0.413 62.836 63.200 0.082 0.000 0.786 26 S HN 0.216 8.577 8.310 0.085 0.000 0.492 27 Y N 2.248 122.578 120.300 0.050 0.000 2.243 27 Y HA -0.202 4.411 4.550 0.105 0.000 0.293 27 Y C 1.824 177.768 175.900 0.073 0.000 1.124 27 Y CA 2.591 60.736 58.100 0.074 0.000 1.159 27 Y CB -0.029 38.463 38.460 0.054 0.000 1.008 27 Y HN -0.151 8.141 8.280 0.263 0.146 0.527 28 V N -0.067 119.844 119.914 -0.005 0.000 2.261 28 V HA -0.581 3.404 4.120 -0.224 0.000 0.246 28 V C 1.671 177.707 176.094 -0.096 0.000 1.047 28 V CA 4.771 67.009 62.300 -0.104 0.000 1.015 28 V CB -0.091 31.723 31.823 -0.015 0.000 0.642 28 V HN -0.205 8.062 8.190 0.128 0.000 0.446 29 K N -1.488 118.898 120.400 -0.023 0.000 2.057 29 K HA -0.316 3.984 4.320 -0.034 0.000 0.206 29 K C 1.384 177.990 176.600 0.010 0.000 1.050 29 K CA 2.816 59.096 56.287 -0.011 0.000 0.935 29 K CB 0.198 32.709 32.500 0.017 0.000 0.715 29 K HN -0.390 7.868 8.250 0.013 0.000 0.439 30 A N -0.657 122.209 122.820 0.077 0.000 1.892 30 A HA -0.195 4.425 4.320 0.273 -0.136 0.218 30 A C 1.701 179.378 177.584 0.154 0.000 1.188 30 A CA 2.602 54.785 52.037 0.243 0.000 0.631 30 A CB -0.104 19.107 19.000 0.352 0.000 0.822 30 A HN -0.363 7.724 8.150 0.076 0.108 0.447 31 I N -2.692 117.822 120.570 -0.094 0.000 2.268 31 I HA -0.328 3.494 4.170 -0.579 0.000 0.298 31 I C -1.320 174.617 176.117 -0.300 0.000 1.185 31 I CA 1.446 62.539 61.300 -0.344 0.000 1.548 31 I CB -1.778 35.971 38.000 -0.418 0.000 1.492 31 I HN -0.393 7.736 8.210 -0.135 0.000 0.711 32 D N 4.213 124.429 120.400 -0.307 0.000 3.221 32 D HA -0.057 4.428 4.640 -0.258 0.000 0.622 32 D C -0.500 175.688 176.300 -0.186 0.000 0.388 32 D CA 1.403 55.266 54.000 -0.228 0.000 1.080 32 D CB 0.710 41.420 40.800 -0.150 0.000 1.329 32 D HN 0.183 8.281 8.370 -0.380 0.044 0.272 33 I N -0.211 120.289 120.570 -0.117 0.000 2.364 33 I HA -0.010 4.125 4.170 -0.058 0.000 0.241 33 I C 0.430 176.527 176.117 -0.033 0.000 1.082 33 I CA 1.692 62.967 61.300 -0.042 0.000 1.401 33 I CB 0.753 38.775 38.000 0.037 0.000 1.126 33 I HN -0.482 7.675 8.210 -0.089 0.000 0.429 34 W N -0.742 120.494 121.300 -0.108 0.000 2.523 34 W HA -0.165 4.395 4.660 -0.167 0.000 0.278 34 W C 1.033 177.454 176.519 -0.162 0.000 1.236 34 W CA 2.102 59.364 57.345 -0.139 0.000 1.306 34 W CB 0.274 29.668 29.460 -0.109 0.000 1.101 34 W HN -0.765 7.542 8.180 0.212 0.000 0.577 35 L N -0.019 120.500 121.223 -1.173 0.000 2.127 35 L HA -0.467 3.139 4.340 -1.224 0.000 0.211 35 L C 2.572 179.124 176.870 -0.529 0.000 1.089 35 L CA 2.854 57.073 54.840 -1.035 0.000 0.757 35 L CB -2.214 39.310 42.059 -0.892 0.000 0.899 35 L HN -0.671 6.944 8.230 -1.025 0.000 0.434 36 A N -2.781 119.813 122.820 -0.378 0.000 2.024 36 A HA -0.246 3.932 4.320 -0.237 0.000 0.220 36 A C 2.100 179.551 177.584 -0.221 0.000 1.164 36 A CA 3.013 54.905 52.037 -0.242 0.000 0.643 36 A CB -0.916 17.989 19.000 -0.159 0.000 0.806 36 A HN 0.161 7.974 8.150 -0.370 0.115 0.451 37 V N -3.030 116.694 119.914 -0.318 0.000 2.492 37 V HA -0.042 3.689 4.120 -0.648 0.000 0.241 37 V C 1.033 176.792 176.094 -0.558 0.000 1.041 37 V CA 2.567 64.487 62.300 -0.633 0.000 1.057 37 V CB 0.197 31.598 31.823 -0.703 0.000 0.711 37 V HN 0.016 7.825 8.190 -0.309 0.196 0.468 38 C N 0.990 120.122 119.300 -0.279 0.000 2.429 38 C HA -0.398 4.074 4.460 0.020 0.000 0.277 38 C C 2.116 177.081 174.990 -0.042 0.000 1.262 38 C CA 4.522 63.504 59.018 -0.059 0.000 1.733 38 C CB -0.694 27.092 27.740 0.077 0.000 2.010 38 C HN 0.745 8.677 8.230 -0.284 0.128 0.483 39 L N -0.467 120.627 121.223 -0.214 0.000 2.005 39 L HA -0.274 3.859 4.340 -0.344 0.000 0.207 39 L C 2.119 178.804 176.870 -0.310 0.000 1.072 39 L CA 3.530 58.139 54.840 -0.385 0.000 0.744 39 L CB -0.877 40.858 42.059 -0.540 0.000 0.895 39 L HN 0.769 8.675 8.230 -0.312 0.137 0.433 40 L N -1.818 119.340 121.223 -0.108 0.000 2.056 40 L HA -0.366 3.964 4.340 -0.016 0.000 0.207 40 L C 2.635 179.700 176.870 0.326 0.000 1.078 40 L CA 3.390 58.288 54.840 0.097 0.000 0.749 40 L CB -0.608 41.558 42.059 0.179 0.000 0.901 40 L HN -0.790 7.361 8.230 -0.133 0.000 0.433 41 F N -1.792 118.179 119.950 0.034 0.000 2.113 41 F HA -0.308 4.260 4.527 0.068 0.000 0.297 41 F C 2.496 178.370 175.800 0.124 0.000 1.103 41 F CA 2.734 60.780 58.000 0.076 0.000 1.248 41 F CB -1.501 37.544 39.000 0.075 0.000 0.999 41 F HN 0.292 8.839 8.300 0.593 0.109 0.475 42 V N -0.645 119.492 119.914 0.372 0.000 2.295 42 V HA -0.493 3.776 4.120 0.248 0.000 0.246 42 V C 1.807 178.110 176.094 0.349 0.000 1.049 42 V CA 4.365 66.858 62.300 0.322 0.000 1.024 42 V CB -0.542 31.479 31.823 0.329 0.000 0.648 42 V HN -0.205 8.196 8.190 0.352 0.000 0.447 43 F N -0.924 119.076 119.950 0.084 0.000 2.095 43 F HA -0.406 4.149 4.527 0.047 0.000 0.298 43 F C 2.286 178.118 175.800 0.052 0.000 1.104 43 F CA 3.154 61.188 58.000 0.056 0.000 1.232 43 F CB -1.233 37.791 39.000 0.041 0.000 0.987 43 F HN -0.149 8.577 8.300 0.711 0.000 0.475 44 S N -0.150 115.706 115.700 0.259 0.000 2.382 44 S HA -0.395 4.148 4.470 0.122 0.000 0.228 44 S C 2.056 176.717 174.600 0.101 0.000 1.027 44 S CA 3.913 62.193 58.200 0.134 0.000 0.991 44 S CB -0.344 62.900 63.200 0.073 0.000 0.823 44 S HN -0.026 8.461 8.310 0.295 0.000 0.469 45 A N 1.781 124.671 122.820 0.118 0.000 1.873 45 A HA -0.228 4.140 4.320 0.081 0.000 0.215 45 A C 1.694 179.341 177.584 0.105 0.000 1.186 45 A CA 2.915 55.012 52.037 0.100 0.000 0.616 45 A CB -0.769 18.296 19.000 0.108 0.000 0.823 45 A HN -0.288 7.859 8.150 0.158 0.099 0.442 46 L N -2.084 119.194 121.223 0.090 0.000 2.046 46 L HA -0.410 3.982 4.340 0.087 0.000 0.208 46 L C 2.286 179.206 176.870 0.083 0.000 1.077 46 L CA 3.053 57.933 54.840 0.067 0.000 0.747 46 L CB -0.316 41.736 42.059 -0.012 0.000 0.896 46 L HN -0.017 8.273 8.230 0.101 0.000 0.432 47 L N -3.153 118.106 121.223 0.061 0.000 2.265 47 L HA -0.419 3.937 4.340 0.026 0.000 0.215 47 L C 2.298 179.207 176.870 0.064 0.000 1.117 47 L CA 2.734 57.602 54.840 0.047 0.000 0.782 47 L CB -0.802 41.285 42.059 0.045 0.000 0.914 47 L HN 0.278 8.549 8.230 0.067 0.000 0.441 48 E N 0.353 120.606 120.200 0.088 0.000 2.047 48 E HA -0.345 4.044 4.350 0.064 0.000 0.191 48 E C 2.041 178.703 176.600 0.104 0.000 0.987 48 E CA 2.560 59.013 56.400 0.088 0.000 0.799 48 E CB -1.119 28.634 29.700 0.089 0.000 0.752 48 E HN -0.278 8.028 8.360 0.095 0.111 0.449 49 Y N 0.892 121.208 120.300 0.027 0.000 2.220 49 Y HA -0.343 4.224 4.550 0.029 0.000 0.291 49 Y C 1.513 177.434 175.900 0.034 0.000 1.129 49 Y CA 3.139 61.255 58.100 0.027 0.000 1.161 49 Y CB 0.217 38.688 38.460 0.018 0.000 0.997 49 Y HN -0.505 7.925 8.280 0.250 0.000 0.522 50 A N -2.666 120.210 122.820 0.093 0.000 2.024 50 A HA -0.374 3.965 4.320 0.030 0.000 0.220 50 A C 1.388 178.967 177.584 -0.008 0.000 1.164 50 A CA 2.662 54.715 52.037 0.026 0.000 0.643 50 A CB -0.983 18.037 19.000 0.034 0.000 0.806 50 A HN 0.280 8.528 8.150 0.164 0.000 0.451 51 A N -1.694 121.133 122.820 0.012 0.000 2.021 51 A HA -0.074 4.388 4.320 0.238 0.000 0.216 51 A C 1.773 179.357 177.584 0.000 0.000 1.163 51 A CA 2.256 54.353 52.037 0.102 0.000 0.676 51 A CB -0.735 18.338 19.000 0.123 0.000 0.818 51 A HN -0.464 7.542 8.150 0.016 0.153 0.453 52 V N 0.231 120.045 119.914 -0.168 0.000 2.370 52 V HA -0.573 3.439 4.120 -0.180 0.000 0.252 52 V C 1.128 177.065 176.094 -0.262 0.000 1.068 52 V CA 3.358 65.475 62.300 -0.305 0.000 1.061 52 V CB -0.478 30.886 31.823 -0.765 0.000 0.656 52 V HN -0.275 7.640 8.190 -0.181 0.167 0.455 53 N N -1.807 116.754 118.700 -0.231 0.000 2.368 53 N HA -0.199 4.465 4.740 -0.127 0.000 0.176 53 N C 1.525 177.045 175.510 0.018 0.000 1.021 53 N CA 2.279 55.264 53.050 -0.108 0.000 0.888 53 N CB 0.110 38.551 38.487 -0.076 0.000 0.995 53 N HN -0.659 7.443 8.380 -0.253 0.127 0.437 54 F N 0.833 120.723 119.950 -0.099 0.000 2.060 54 F HA -0.216 4.280 4.527 -0.052 0.000 0.295 54 F C 1.108 176.874 175.800 -0.057 0.000 1.120 54 F CA 2.417 60.379 58.000 -0.063 0.000 1.205 54 F CB 0.560 39.530 39.000 -0.050 0.000 0.986 54 F HN -0.540 7.732 8.300 0.157 0.123 0.470 55 V N -6.657 113.136 119.914 -0.202 0.000 2.379 55 V HA -0.153 3.674 4.120 -0.488 0.000 0.245 55 V C 0.626 176.607 176.094 -0.189 0.000 1.044 55 V CA 1.319 63.449 62.300 -0.284 0.000 1.036 55 V CB 0.252 31.992 31.823 -0.138 0.000 0.664 55 V HN -0.011 8.076 8.190 0.024 0.118 0.453 56 S N -1.254 114.369 115.700 -0.128 0.000 3.749 56 S HA -0.388 4.207 4.470 -0.104 -0.187 0.348 56 S C -0.120 174.429 174.600 -0.085 0.000 1.045 56 S CA -0.123 58.015 58.200 -0.104 0.000 1.051 56 S CB -0.856 62.285 63.200 -0.097 0.000 0.898 56 S HN -0.561 7.591 8.310 -0.112 0.091 0.472 57 R N 0.000 120.454 120.500 -0.076 0.000 2.786 57 R HA 0.000 4.305 4.340 -0.058 0.000 0.208 57 R CA 0.000 56.067 56.100 -0.055 0.000 0.921 57 R CB 0.000 30.274 30.300 -0.043 0.000 0.687 57 R HN 0.000 8.221 8.270 -0.082 0.000 0.535