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 1nei_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGKATYTVTV TNNSNGVSVD YETETPMTLL VPEVAAEVIK DLVNTVRSYD DATA SEQUENCE TENEHDVCGW 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 4.479 4.480 -0.002 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 2 G N 4.124 112.923 108.800 -0.001 0.000 3.749 2 G HA2 0.238 4.196 3.960 -0.003 0.000 0.339 2 G HA3 0.238 4.199 3.960 0.001 0.000 0.339 2 G C -1.024 173.880 174.900 0.006 0.000 1.513 2 G CA 0.065 45.166 45.100 0.001 0.000 1.035 2 G HN 0.326 8.616 8.290 0.001 0.000 0.480 3 K N 2.531 122.935 120.400 0.008 0.000 2.245 3 K HA 0.206 4.537 4.320 0.017 0.000 0.234 3 K C -0.513 176.103 176.600 0.028 0.000 1.021 3 K CA -1.334 54.963 56.287 0.017 0.000 0.898 3 K CB 1.432 33.941 32.500 0.015 0.000 1.163 3 K HN -0.093 8.159 8.250 0.003 0.000 0.459 4 A N 2.491 125.337 122.820 0.044 0.000 2.540 4 A HA 0.330 4.697 4.320 0.079 0.000 0.340 4 A C -0.919 176.729 177.584 0.106 0.000 1.424 4 A CA -0.543 51.540 52.037 0.076 0.000 0.940 4 A CB -0.606 18.438 19.000 0.073 0.000 1.149 4 A HN 0.181 8.354 8.150 0.039 0.000 0.505 5 T N -0.896 113.729 114.554 0.118 0.000 2.883 5 T HA 0.263 4.718 4.350 0.175 0.000 0.296 5 T C -1.694 173.129 174.700 0.204 0.000 1.117 5 T CA -1.418 60.771 62.100 0.147 0.000 1.006 5 T CB 1.708 70.617 68.868 0.069 0.000 1.191 5 T HN -0.351 7.935 8.240 0.077 0.000 0.508 6 Y N -0.718 119.591 120.300 0.015 0.000 2.492 6 Y HA 0.158 4.717 4.550 0.014 0.000 0.346 6 Y C -1.548 174.367 175.900 0.025 0.000 0.997 6 Y CA -0.758 57.353 58.100 0.018 0.000 1.025 6 Y CB 4.534 43.006 38.460 0.021 0.000 1.263 6 Y HN -0.407 7.919 8.280 0.256 0.107 0.454 7 T N 5.995 120.597 114.554 0.080 0.000 2.842 7 T HA 0.296 4.846 4.350 0.104 -0.138 0.308 7 T C -0.672 174.087 174.700 0.098 0.000 1.041 7 T CA -0.366 61.779 62.100 0.075 0.000 0.964 7 T CB 0.602 69.478 68.868 0.012 0.000 0.972 7 T HN 0.142 8.351 8.240 -0.051 0.000 0.460 8 V N 9.431 129.426 119.914 0.134 0.000 2.350 8 V HA 0.232 4.415 4.120 0.105 0.000 0.276 8 V C -1.398 174.755 176.094 0.099 0.000 1.028 8 V CA -1.540 60.830 62.300 0.116 0.000 0.860 8 V CB 0.613 32.508 31.823 0.119 0.000 0.990 8 V HN 0.582 8.865 8.190 0.154 0.000 0.453 9 T N 9.641 124.234 114.554 0.066 0.000 2.770 9 T HA 0.392 4.923 4.350 0.074 -0.137 0.283 9 T C -1.360 173.360 174.700 0.033 0.000 0.988 9 T CA -0.346 61.785 62.100 0.053 0.000 0.957 9 T CB 1.201 70.091 68.868 0.036 0.000 0.930 9 T HN 0.361 8.635 8.240 0.057 0.000 0.443 10 V N 8.324 128.253 119.914 0.024 0.000 2.409 10 V HA 0.267 4.392 4.120 0.009 0.000 0.291 10 V C -1.869 174.224 176.094 -0.000 0.000 1.020 10 V CA -1.363 60.941 62.300 0.006 0.000 0.848 10 V CB 2.323 34.140 31.823 -0.010 0.000 0.990 10 V HN 1.280 9.383 8.190 0.033 0.107 0.430 11 T N 8.243 122.796 114.554 -0.000 0.000 2.893 11 T HA 0.483 5.023 4.350 -0.012 -0.197 0.293 11 T C -1.357 173.343 174.700 -0.001 0.000 1.027 11 T CA -1.252 60.845 62.100 -0.005 0.000 0.988 11 T CB 3.201 72.066 68.868 -0.006 0.000 1.043 11 T HN 0.228 8.470 8.240 0.003 0.000 0.461 12 N N 4.440 123.140 118.700 -0.000 0.000 2.422 12 N HA 0.142 4.887 4.740 0.009 0.000 0.266 12 N C -0.420 175.094 175.510 0.007 0.000 1.007 12 N CA -1.285 51.770 53.050 0.007 0.000 0.941 12 N CB 0.653 39.148 38.487 0.015 0.000 1.115 12 N HN 0.894 9.134 8.380 -0.006 0.137 0.492 13 N N 3.919 122.623 118.700 0.008 0.000 2.446 13 N HA -0.178 4.565 4.740 0.005 0.000 0.179 13 N C 0.099 175.615 175.510 0.010 0.000 1.054 13 N CA 2.102 55.157 53.050 0.007 0.000 0.905 13 N CB -0.008 38.483 38.487 0.007 0.000 0.973 13 N HN 0.565 8.950 8.380 0.009 0.000 0.448 14 S N -1.478 114.231 115.700 0.014 0.000 2.406 14 S HA -0.133 4.345 4.470 0.015 0.000 0.224 14 S C 0.496 175.108 174.600 0.020 0.000 1.030 14 S CA 1.872 60.083 58.200 0.017 0.000 0.958 14 S CB 0.134 63.346 63.200 0.020 0.000 0.811 14 S HN -0.105 8.177 8.310 0.015 0.037 0.489 15 N N -0.993 117.720 118.700 0.022 0.000 2.197 15 N HA 0.054 4.811 4.740 0.028 0.000 0.201 15 N C -0.393 175.128 175.510 0.019 0.000 1.148 15 N CA -0.437 52.628 53.050 0.027 0.000 0.883 15 N CB 0.854 39.364 38.487 0.037 0.000 1.012 15 N HN -0.637 7.755 8.380 0.020 0.000 0.507 16 G N 0.083 108.890 108.800 0.011 0.000 2.203 16 G HA2 -0.414 3.599 3.960 0.001 0.000 0.263 16 G HA3 -0.414 3.548 3.960 0.004 0.000 0.263 16 G C -0.736 174.159 174.900 -0.007 0.000 1.012 16 G CA 0.902 46.004 45.100 0.003 0.000 0.749 16 G HN 0.025 8.128 8.290 0.011 0.194 0.512 17 V N 1.470 121.380 119.914 -0.007 0.000 2.406 17 V HA -0.017 4.073 4.120 -0.051 0.000 0.272 17 V C -1.079 174.989 176.094 -0.043 0.000 1.043 17 V CA -0.093 62.188 62.300 -0.031 0.000 0.915 17 V CB 0.866 32.683 31.823 -0.010 0.000 0.988 17 V HN -0.815 7.348 8.190 0.004 0.030 0.466 18 S N 8.138 123.795 115.700 -0.071 0.000 2.565 18 S HA 0.510 4.961 4.470 -0.032 0.000 0.290 18 S C -1.125 173.434 174.600 -0.067 0.000 1.150 18 S CA -0.889 57.279 58.200 -0.054 0.000 1.058 18 S CB 1.725 64.898 63.200 -0.044 0.000 1.032 18 S HN 0.276 8.527 8.310 -0.098 0.000 0.510 19 V N 2.772 122.674 119.914 -0.021 0.000 2.697 19 V HA 0.123 4.250 4.120 0.011 0.000 0.300 19 V C -2.545 173.600 176.094 0.084 0.000 1.115 19 V CA -0.589 61.724 62.300 0.022 0.000 0.912 19 V CB 4.610 36.437 31.823 0.008 0.000 1.024 19 V HN 0.721 8.814 8.190 -0.008 0.093 0.431 20 D N 5.685 126.169 120.400 0.140 0.000 2.481 20 D HA 0.447 5.290 4.640 0.139 -0.120 0.244 20 D C -1.319 175.159 176.300 0.297 0.000 1.057 20 D CA -1.299 52.796 54.000 0.157 0.000 0.848 20 D CB 2.205 43.044 40.800 0.064 0.000 1.388 20 D HN 0.020 8.463 8.370 0.122 0.000 0.475 21 Y N 0.882 121.186 120.300 0.008 0.000 2.396 21 Y HA 0.119 4.675 4.550 0.010 0.000 0.332 21 Y C -1.798 174.118 175.900 0.027 0.000 1.034 21 Y CA -0.678 57.431 58.100 0.015 0.000 1.057 21 Y CB 4.919 43.390 38.460 0.018 0.000 1.220 21 Y HN 0.720 9.155 8.280 0.258 0.000 0.440 22 E N 6.830 127.053 120.200 0.038 0.000 2.089 22 E HA 0.222 4.735 4.350 0.083 -0.113 0.284 22 E C -1.257 175.392 176.600 0.081 0.000 1.023 22 E CA -0.359 56.072 56.400 0.051 0.000 0.819 22 E CB 0.850 30.548 29.700 -0.003 0.000 1.076 22 E HN 0.303 8.601 8.360 -0.104 0.000 0.396 23 T N 7.772 122.401 114.554 0.124 0.000 2.949 23 T HA 0.288 4.693 4.350 0.091 0.000 0.300 23 T C -1.166 173.612 174.700 0.129 0.000 0.988 23 T CA -1.214 60.956 62.100 0.117 0.000 0.993 23 T CB 1.632 70.576 68.868 0.127 0.000 0.984 23 T HN 0.823 9.055 8.240 0.149 0.097 0.442 24 E N 6.529 126.788 120.200 0.097 0.000 1.941 24 E HA 0.227 4.778 4.350 0.181 -0.092 0.275 24 E C -1.241 175.390 176.600 0.051 0.000 1.113 24 E CA -1.106 55.358 56.400 0.107 0.000 0.878 24 E CB -1.114 28.634 29.700 0.081 0.000 1.070 24 E HN 0.308 8.712 8.360 0.073 0.000 0.399 25 T N 2.283 116.838 114.554 0.002 0.000 2.890 25 T HA 0.474 4.800 4.350 -0.041 0.000 0.295 25 T C -2.126 172.457 174.700 -0.195 0.000 0.993 25 T CA -4.028 58.022 62.100 -0.084 0.000 0.979 25 T CB 1.702 70.514 68.868 -0.093 0.000 0.967 25 T HN -0.301 7.947 8.240 0.012 0.000 0.441 26 P HA -0.018 4.330 4.420 -0.120 0.000 0.196 26 P C 1.102 178.319 177.300 -0.137 0.000 1.151 26 P CA 0.616 63.654 63.100 -0.104 0.000 0.857 26 P CB 0.439 32.121 31.700 -0.029 0.000 0.703 27 M N -2.822 116.730 119.600 -0.080 0.000 2.349 27 M HA 0.012 4.447 4.480 -0.075 0.000 0.266 27 M C 1.416 177.668 176.300 -0.079 0.000 1.076 27 M CA 3.072 58.330 55.300 -0.070 0.000 1.126 27 M CB -1.107 31.470 32.600 -0.039 0.000 1.392 27 M HN 0.020 8.278 8.290 -0.053 0.000 0.440 28 T N 0.535 115.042 114.554 -0.078 0.000 2.869 28 T HA -0.374 3.946 4.350 -0.049 0.000 0.270 28 T C 0.391 175.038 174.700 -0.090 0.000 1.082 28 T CA 3.446 65.505 62.100 -0.068 0.000 1.123 28 T CB -1.207 67.628 68.868 -0.055 0.000 0.856 28 T HN 0.130 8.309 8.240 -0.073 0.017 0.499 29 L N -2.378 118.757 121.223 -0.146 0.000 2.046 29 L HA -0.298 3.954 4.340 -0.148 0.000 0.208 29 L C 1.085 177.895 176.870 -0.100 0.000 1.077 29 L CA 2.096 56.834 54.840 -0.171 0.000 0.747 29 L CB -0.063 41.797 42.059 -0.331 0.000 0.896 29 L HN -0.857 7.220 8.230 -0.176 0.048 0.432 30 L N -4.710 116.463 121.223 -0.083 0.000 2.217 30 L HA -0.175 4.138 4.340 -0.044 0.000 0.211 30 L C 0.754 177.602 176.870 -0.038 0.000 1.107 30 L CA 1.004 55.814 54.840 -0.050 0.000 0.783 30 L CB -0.029 42.006 42.059 -0.041 0.000 0.919 30 L HN -0.360 7.706 8.230 -0.093 0.108 0.442 31 V N 0.559 120.448 119.914 -0.041 0.000 2.599 31 V HA -0.028 4.078 4.120 -0.024 0.000 0.300 31 V C -0.674 175.405 176.094 -0.025 0.000 1.034 31 V CA -1.173 61.110 62.300 -0.030 0.000 1.115 31 V CB -0.866 30.939 31.823 -0.029 0.000 0.934 31 V HN -0.724 7.293 8.190 -0.052 0.142 0.485 32 P HA -0.054 4.357 4.420 -0.015 0.000 0.217 32 P C 1.493 178.785 177.300 -0.013 0.000 1.154 32 P CA 2.322 65.413 63.100 -0.015 0.000 0.841 32 P CB 0.165 31.858 31.700 -0.012 0.000 0.788 33 E N -0.897 119.297 120.200 -0.011 0.000 2.118 33 E HA -0.291 4.055 4.350 -0.007 0.000 0.195 33 E C 2.657 179.251 176.600 -0.009 0.000 0.992 33 E CA 3.403 59.798 56.400 -0.008 0.000 0.804 33 E CB -0.740 28.956 29.700 -0.007 0.000 0.741 33 E HN 0.594 8.946 8.360 -0.012 0.000 0.458 34 V N -0.036 119.870 119.914 -0.013 0.000 2.379 34 V HA -0.291 3.824 4.120 -0.008 0.000 0.243 34 V C 1.435 177.519 176.094 -0.017 0.000 1.035 34 V CA 3.733 66.024 62.300 -0.015 0.000 1.035 34 V CB -0.098 31.712 31.823 -0.022 0.000 0.673 34 V HN -0.400 7.773 8.190 -0.017 0.006 0.457 35 A N 0.179 122.986 122.820 -0.022 0.000 1.902 35 A HA -0.433 3.874 4.320 -0.022 0.000 0.217 35 A C 1.352 178.927 177.584 -0.014 0.000 1.181 35 A CA 3.302 55.327 52.037 -0.020 0.000 0.623 35 A CB -1.047 17.940 19.000 -0.022 0.000 0.818 35 A HN 0.355 8.369 8.150 -0.024 0.122 0.443 36 A N -1.703 121.110 122.820 -0.012 0.000 1.883 36 A HA -0.338 3.977 4.320 -0.009 0.000 0.217 36 A C 2.040 179.618 177.584 -0.009 0.000 1.186 36 A CA 3.362 55.393 52.037 -0.009 0.000 0.624 36 A CB -0.961 18.035 19.000 -0.007 0.000 0.822 36 A HN 1.016 9.017 8.150 -0.012 0.141 0.444 37 E N -1.218 118.977 120.200 -0.008 0.000 2.153 37 E HA -0.289 4.058 4.350 -0.004 0.000 0.194 37 E C 2.642 179.229 176.600 -0.020 0.000 0.988 37 E CA 3.005 59.400 56.400 -0.008 0.000 0.811 37 E CB -0.042 29.657 29.700 -0.001 0.000 0.746 37 E HN -0.634 7.721 8.360 -0.007 0.000 0.466 38 V N 1.512 121.414 119.914 -0.019 0.000 2.270 38 V HA -0.417 3.682 4.120 -0.035 0.000 0.245 38 V C 1.870 177.936 176.094 -0.048 0.000 1.043 38 V CA 4.658 66.941 62.300 -0.028 0.000 1.014 38 V CB 0.046 31.864 31.823 -0.008 0.000 0.645 38 V HN 0.272 8.241 8.190 -0.014 0.212 0.447 39 I N -0.930 119.623 120.570 -0.029 0.000 2.226 39 I HA -0.544 3.609 4.170 -0.029 0.000 0.245 39 I C 1.795 177.892 176.117 -0.033 0.000 1.100 39 I CA 3.533 64.817 61.300 -0.026 0.000 1.374 39 I CB -1.465 36.528 38.000 -0.012 0.000 1.057 39 I HN 0.746 8.826 8.210 -0.019 0.118 0.413 40 K N 0.229 120.614 120.400 -0.025 0.000 2.062 40 K HA -0.323 3.998 4.320 0.001 0.000 0.205 40 K C 1.668 178.245 176.600 -0.038 0.000 1.051 40 K CA 3.550 59.830 56.287 -0.011 0.000 0.941 40 K CB -0.418 32.086 32.500 0.006 0.000 0.719 40 K HN 0.564 8.681 8.250 -0.020 0.121 0.440 41 D N 0.999 121.355 120.400 -0.073 0.000 2.123 41 D HA -0.254 4.330 4.640 -0.093 0.000 0.196 41 D C 2.462 178.602 176.300 -0.267 0.000 0.992 41 D CA 3.419 57.333 54.000 -0.143 0.000 0.833 41 D CB -0.164 40.544 40.800 -0.154 0.000 0.954 41 D HN 0.295 8.414 8.370 -0.060 0.215 0.455 42 L N -0.641 120.429 121.223 -0.256 0.000 1.994 42 L HA -0.446 3.591 4.340 -0.504 0.000 0.208 42 L C 2.025 178.804 176.870 -0.152 0.000 1.071 42 L CA 3.909 58.581 54.840 -0.279 0.000 0.745 42 L CB 0.151 42.112 42.059 -0.164 0.000 0.892 42 L HN 0.213 8.227 8.230 -0.177 0.110 0.431 43 V N 0.392 120.261 119.914 -0.075 0.000 2.295 43 V HA -0.682 3.431 4.120 -0.012 0.000 0.246 43 V C 1.708 177.803 176.094 0.002 0.000 1.049 43 V CA 5.091 67.382 62.300 -0.016 0.000 1.024 43 V CB -0.244 31.588 31.823 0.015 0.000 0.648 43 V HN 0.128 8.278 8.190 -0.067 0.000 0.447 44 N N -0.765 117.933 118.700 -0.004 0.000 2.149 44 N HA -0.320 4.466 4.740 0.077 0.000 0.188 44 N C 2.555 178.044 175.510 -0.036 0.000 1.019 44 N CA 3.764 56.821 53.050 0.012 0.000 0.857 44 N CB 0.120 38.613 38.487 0.011 0.000 0.997 44 N HN 0.726 8.956 8.380 -0.022 0.137 0.426 45 T N 2.665 117.171 114.554 -0.080 0.000 2.812 45 T HA -0.278 4.069 4.350 -0.005 0.000 0.264 45 T C 1.451 176.157 174.700 0.010 0.000 1.042 45 T CA 5.189 67.260 62.100 -0.050 0.000 1.140 45 T CB 0.054 68.817 68.868 -0.176 0.000 0.870 45 T HN -0.176 7.773 8.240 -0.138 0.208 0.445 46 V N 2.064 121.970 119.914 -0.012 0.000 2.343 46 V HA -0.562 3.560 4.120 0.004 0.000 0.247 46 V C 2.170 178.298 176.094 0.056 0.000 1.051 46 V CA 4.443 66.752 62.300 0.014 0.000 1.036 46 V CB -0.149 31.674 31.823 -0.000 0.000 0.654 46 V HN 0.233 8.206 8.190 -0.045 0.190 0.451 47 R N -1.546 118.977 120.500 0.039 0.000 2.148 47 R HA -0.243 4.133 4.340 0.060 0.000 0.223 47 R C 2.013 178.295 176.300 -0.029 0.000 1.088 47 R CA 2.906 59.024 56.100 0.029 0.000 0.985 47 R CB -0.465 29.865 30.300 0.049 0.000 0.880 47 R HN 0.527 8.709 8.270 0.027 0.105 0.451 48 S N -0.205 115.479 115.700 -0.027 0.000 2.387 48 S HA -0.264 4.112 4.470 -0.156 0.000 0.230 48 S C 1.185 175.798 174.600 0.022 0.000 1.035 48 S CA 3.375 61.548 58.200 -0.045 0.000 1.014 48 S CB -0.290 62.912 63.200 0.003 0.000 0.836 48 S HN -0.202 7.875 8.310 -0.007 0.229 0.466 49 Y N -0.590 119.683 120.300 -0.045 0.000 2.439 49 Y HA -0.158 4.378 4.550 -0.023 0.000 0.292 49 Y C 1.122 177.007 175.900 -0.024 0.000 1.130 49 Y CA 2.474 60.559 58.100 -0.024 0.000 1.254 49 Y CB 0.329 38.787 38.460 -0.003 0.000 1.000 49 Y HN -0.782 7.637 8.280 0.243 0.006 0.554 50 D N -1.002 119.453 120.400 0.092 0.000 2.120 50 D HA -0.105 4.705 4.640 0.078 -0.123 0.202 50 D C 0.826 177.113 176.300 -0.022 0.000 0.972 50 D CA 1.674 55.704 54.000 0.050 0.000 0.837 50 D CB 0.696 41.533 40.800 0.063 0.000 0.989 50 D HN -0.312 7.942 8.370 0.095 0.174 0.469 51 T N -2.715 111.784 114.554 -0.092 0.000 2.882 51 T HA 0.078 4.364 4.350 -0.106 0.000 0.287 51 T C 1.034 175.649 174.700 -0.141 0.000 1.014 51 T CA -0.527 61.482 62.100 -0.151 0.000 1.049 51 T CB 1.880 70.557 68.868 -0.317 0.000 1.001 51 T HN -0.204 7.972 8.240 -0.108 0.000 0.525 52 E N 2.187 122.312 120.200 -0.124 0.000 4.363 52 E HA -0.382 3.911 4.350 -0.094 0.000 0.168 52 E C -0.999 175.543 176.600 -0.096 0.000 1.142 52 E CA 2.641 58.976 56.400 -0.108 0.000 2.522 52 E CB -0.825 28.803 29.700 -0.120 0.000 1.706 52 E HN 0.416 8.706 8.360 -0.117 0.000 0.510 53 N N -0.439 118.186 118.700 -0.126 0.000 2.530 53 N HA 0.184 4.860 4.740 -0.106 0.000 0.283 53 N C -2.160 173.303 175.510 -0.079 0.000 1.238 53 N CA -0.046 52.921 53.050 -0.137 0.000 0.971 53 N CB 1.601 39.926 38.487 -0.269 0.000 1.195 53 N HN -0.297 7.920 8.380 -0.149 0.074 0.583 54 E N -2.365 117.795 120.200 -0.065 0.000 1.961 54 E HA -0.453 3.892 4.350 -0.008 0.000 0.192 54 E C -1.733 174.929 176.600 0.104 0.000 1.520 54 E CA 1.180 57.577 56.400 -0.006 0.000 0.629 54 E CB -2.161 27.526 29.700 -0.020 0.000 1.008 54 E HN 0.291 8.597 8.360 -0.091 0.000 0.294 55 H N -0.543 118.506 119.070 -0.035 0.000 4.841 55 H HA -0.272 4.273 4.556 -0.018 0.000 0.276 55 H C -1.561 173.748 175.328 -0.031 0.000 0.567 55 H CA -0.588 55.447 56.048 -0.022 0.000 0.725 55 H CB 1.626 31.384 29.762 -0.007 0.000 0.934 55 H HN -0.187 8.169 8.280 0.128 0.000 0.314 56 D N -0.297 120.047 120.400 -0.092 0.000 2.329 56 D HA -0.030 4.573 4.640 -0.061 0.000 0.246 56 D C -0.055 176.183 176.300 -0.104 0.000 1.111 56 D CA -0.574 53.367 54.000 -0.099 0.000 0.941 56 D CB 1.040 41.775 40.800 -0.107 0.000 1.169 56 D HN -0.208 8.015 8.370 -0.246 0.000 0.441 57 V N -0.368 119.503 119.914 -0.071 0.000 2.673 57 V HA -0.150 3.955 4.120 -0.025 0.000 0.303 57 V C -0.470 175.630 176.094 0.011 0.000 1.046 57 V CA 1.563 63.843 62.300 -0.033 0.000 1.126 57 V CB 0.854 32.633 31.823 -0.074 0.000 0.934 57 V HN 0.208 8.353 8.190 -0.074 0.000 0.487 58 C N 6.569 125.907 119.300 0.064 0.000 3.227 58 C HA -0.033 4.460 4.460 0.055 0.000 0.291 58 C C 1.205 176.259 174.990 0.108 0.000 2.322 58 C CA -0.221 58.830 59.018 0.055 0.000 1.499 58 C CB 0.308 28.037 27.740 -0.020 0.000 1.621 58 C HN 0.470 8.761 8.230 0.102 0.000 0.665 59 G N 2.659 111.521 108.800 0.104 0.000 2.553 59 G HA2 -0.387 3.615 3.960 0.069 0.000 0.218 59 G HA3 -0.387 3.639 3.960 0.110 0.000 0.218 59 G C 0.661 175.651 174.900 0.149 0.000 1.195 59 G CA 0.765 45.930 45.100 0.107 0.000 0.779 59 G HN 0.154 8.494 8.290 0.083 0.000 0.577 60 W N 0.000 121.301 121.300 0.002 0.000 2.388 60 W HA 0.000 4.662 4.660 0.004 0.000 0.303 60 W CA 0.000 57.346 57.345 0.001 0.000 1.226 60 W CB 0.000 29.462 29.460 0.004 0.000 1.126 60 W HN 0.000 8.387 8.180 0.345 0.000 0.535