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 2jm8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDETGKELVL ALYDYQEKSP AEVTMKKGDI LTLLNSTNKD WWKVEVNDRQ DATA SEQUENCE GFVPAAYVKK LD 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 4.474 4.480 -0.011 0.000 0.227 1 M C 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 D N -3.020 117.373 120.400 -0.012 0.000 1.356 2 D HA 0.098 4.732 4.640 -0.010 0.000 0.782 2 D C -0.681 175.610 176.300 -0.014 0.000 0.612 2 D CA 0.380 54.373 54.000 -0.012 0.000 1.278 2 D CB 0.436 41.230 40.800 -0.010 0.000 1.260 2 D HN 0.086 8.447 8.370 -0.014 0.000 0.451 3 E N -0.489 119.701 120.200 -0.017 0.000 2.449 3 E HA 0.286 4.624 4.350 -0.020 0.000 0.278 3 E C -1.524 175.062 176.600 -0.024 0.000 1.059 3 E CA -0.630 55.758 56.400 -0.021 0.000 0.854 3 E CB 2.180 31.866 29.700 -0.023 0.000 1.465 3 E HN -0.344 8.006 8.360 -0.017 0.000 0.462 4 T N 3.158 117.695 114.554 -0.028 0.000 4.219 4 T HA -0.048 4.286 4.350 -0.026 0.000 0.263 4 T C -1.166 173.511 174.700 -0.038 0.000 1.217 4 T CA -0.019 62.063 62.100 -0.030 0.000 1.145 4 T CB -1.050 67.800 68.868 -0.029 0.000 1.298 4 T HN 0.223 8.446 8.240 -0.029 0.000 0.999 5 G N 3.118 111.896 108.800 -0.037 0.000 2.528 5 G HA2 -0.237 3.694 3.960 -0.047 0.000 0.681 5 G HA3 -0.237 3.689 3.960 -0.055 0.000 0.681 5 G C -2.624 172.252 174.900 -0.040 0.000 1.340 5 G CA -0.513 44.559 45.100 -0.046 0.000 0.855 5 G HN -0.513 7.710 8.290 -0.031 0.048 0.649 6 K N 1.064 121.438 120.400 -0.043 0.000 2.788 6 K HA 0.189 4.493 4.320 -0.027 0.000 0.247 6 K C 0.346 176.924 176.600 -0.037 0.000 1.667 6 K CA 0.344 56.612 56.287 -0.033 0.000 0.923 6 K CB 0.593 33.078 32.500 -0.025 0.000 2.066 6 K HN -0.156 8.064 8.250 -0.050 0.000 0.357 7 E N -5.602 114.575 120.200 -0.038 0.000 5.171 7 E HA -0.406 3.921 4.350 -0.038 0.000 0.184 7 E C -1.411 175.177 176.600 -0.019 0.000 1.101 7 E CA 2.288 58.663 56.400 -0.041 0.000 2.026 7 E CB -0.162 29.492 29.700 -0.077 0.000 1.810 7 E HN 0.122 8.462 8.360 -0.034 0.000 0.414 8 L N -2.891 118.327 121.223 -0.009 0.000 2.041 8 L HA -0.429 4.133 4.340 0.012 -0.214 0.469 8 L C -1.162 175.724 176.870 0.027 0.000 1.003 8 L CA 0.372 55.218 54.840 0.009 0.000 1.241 8 L CB -0.404 41.659 42.059 0.006 0.000 1.215 8 L HN 0.113 8.195 8.230 -0.015 0.139 0.624 9 V N -3.805 116.137 119.914 0.046 0.000 2.914 9 V HA 0.927 5.208 4.120 0.070 -0.119 0.314 9 V C -2.144 173.979 176.094 0.047 0.000 1.084 9 V CA -3.315 59.029 62.300 0.072 0.000 0.963 9 V CB 3.322 35.231 31.823 0.143 0.000 1.025 9 V HN 0.670 8.778 8.190 0.042 0.107 0.432 10 L N 3.261 124.502 121.223 0.030 0.000 2.287 10 L HA 0.588 5.067 4.340 0.012 -0.132 0.287 10 L C -1.587 175.268 176.870 -0.025 0.000 1.022 10 L CA -2.113 52.729 54.840 0.004 0.000 0.814 10 L CB 2.750 44.804 42.059 -0.008 0.000 1.217 10 L HN 0.735 8.876 8.230 0.036 0.110 0.420 11 A N 7.065 129.878 122.820 -0.012 0.000 2.484 11 A HA 0.077 4.367 4.320 -0.050 0.000 0.268 11 A C -0.475 177.057 177.584 -0.087 0.000 1.114 11 A CA 0.044 52.063 52.037 -0.030 0.000 0.780 11 A CB -0.065 18.955 19.000 0.035 0.000 1.061 11 A HN 0.419 8.575 8.150 0.010 0.000 0.505 12 L N 5.188 126.264 121.223 -0.246 0.000 2.168 12 L HA -0.007 4.231 4.340 -0.170 0.000 0.203 12 L C 0.277 177.047 176.870 -0.167 0.000 1.078 12 L CA 2.257 56.892 54.840 -0.342 0.000 0.780 12 L CB 0.550 42.153 42.059 -0.759 0.000 0.939 12 L HN 0.290 8.329 8.230 -0.318 0.000 0.451 13 Y N -3.893 116.345 120.300 -0.103 0.000 2.549 13 Y HA 0.172 4.669 4.550 -0.088 0.000 0.339 13 Y C -1.325 174.617 175.900 0.070 0.000 1.053 13 Y CA -3.355 54.679 58.100 -0.110 0.000 1.105 13 Y CB 1.681 39.886 38.460 -0.425 0.000 1.258 13 Y HN -0.679 7.361 8.280 -0.401 0.000 0.478 14 D N -2.106 118.454 120.400 0.266 0.000 2.264 14 D HA -0.090 4.799 4.640 0.237 -0.107 0.250 14 D C -1.414 175.111 176.300 0.376 0.000 1.113 14 D CA -0.006 54.145 54.000 0.252 0.000 0.871 14 D CB 0.602 41.494 40.800 0.153 0.000 1.167 14 D HN -0.008 8.496 8.370 0.223 0.000 0.447 15 Y N 4.789 125.214 120.300 0.208 0.000 2.361 15 Y HA 0.156 4.856 4.550 0.251 0.000 0.337 15 Y C -2.156 173.824 175.900 0.132 0.000 0.965 15 Y CA -0.822 57.406 58.100 0.213 0.000 1.091 15 Y CB 3.849 42.448 38.460 0.232 0.000 1.182 15 Y HN 0.841 9.330 8.280 0.349 0.000 0.450 16 Q N 7.661 127.249 119.800 -0.354 0.000 2.368 16 Q HA 0.120 4.384 4.340 -0.127 0.000 0.256 16 Q C -1.173 174.516 176.000 -0.518 0.000 0.980 16 Q CA -2.337 53.292 55.803 -0.291 0.000 0.887 16 Q CB 0.437 29.082 28.738 -0.155 0.000 1.221 16 Q HN 0.359 8.389 8.270 -0.400 0.000 0.458 17 E N 6.468 126.511 120.200 -0.262 0.000 2.585 17 E HA -0.359 4.083 4.350 -0.099 -0.151 0.252 17 E C -0.353 176.181 176.600 -0.110 0.000 0.981 17 E CA 0.318 56.649 56.400 -0.115 0.000 0.943 17 E CB 0.027 29.755 29.700 0.048 0.000 0.923 17 E HN 0.240 8.539 8.360 -0.102 0.000 0.486 18 K N 3.778 124.134 120.400 -0.073 0.000 2.393 18 K HA -0.139 4.146 4.320 -0.058 0.000 0.193 18 K C -1.048 175.544 176.600 -0.013 0.000 1.026 18 K CA 1.018 57.282 56.287 -0.038 0.000 1.064 18 K CB 0.610 33.107 32.500 -0.005 0.000 0.833 18 K HN 0.717 9.386 8.250 -0.023 -0.433 0.521 19 S N -2.836 112.859 115.700 -0.007 0.000 2.564 19 S HA 0.403 4.860 4.470 -0.020 0.000 0.274 19 S C -1.502 173.092 174.600 -0.010 0.000 1.124 19 S CA -2.637 55.550 58.200 -0.022 0.000 0.869 19 S CB 1.592 64.757 63.200 -0.058 0.000 1.105 19 S HN -0.719 7.586 8.310 0.012 0.013 0.472 20 P HA 0.026 4.448 4.420 0.005 0.000 0.226 20 P C -0.523 176.779 177.300 0.004 0.000 1.146 20 P CA 1.635 64.734 63.100 -0.002 0.000 0.773 20 P CB -0.090 31.606 31.700 -0.007 0.000 0.772 21 A N -4.623 118.195 122.820 -0.005 0.000 2.169 21 A HA 0.009 4.344 4.320 0.026 0.000 0.212 21 A C -0.304 177.321 177.584 0.068 0.000 1.153 21 A CA 0.464 52.516 52.037 0.024 0.000 0.756 21 A CB 0.333 19.337 19.000 0.006 0.000 0.813 21 A HN 0.044 8.112 8.150 -0.027 0.066 0.471 22 E N -2.678 117.561 120.200 0.065 0.000 2.267 22 E HA 0.739 5.499 4.350 0.249 -0.261 0.258 22 E C -0.903 175.799 176.600 0.170 0.000 1.074 22 E CA -1.073 55.438 56.400 0.184 0.000 0.915 22 E CB 3.032 32.891 29.700 0.264 0.000 1.186 22 E HN -0.290 7.900 8.360 0.032 0.189 0.439 23 V N -3.085 116.980 119.914 0.252 0.000 2.823 23 V HA 0.403 4.730 4.120 0.122 -0.134 0.312 23 V C -1.016 175.223 176.094 0.241 0.000 1.072 23 V CA -2.779 59.632 62.300 0.186 0.000 0.937 23 V CB 3.480 35.387 31.823 0.140 0.000 1.013 23 V HN -0.337 8.079 8.190 0.377 0.000 0.430 24 T N 8.003 122.645 114.554 0.147 0.000 2.729 24 T HA 0.256 4.873 4.350 0.148 -0.179 0.296 24 T C -0.632 174.158 174.700 0.150 0.000 0.928 24 T CA 0.869 63.048 62.100 0.133 0.000 1.045 24 T CB 0.045 68.952 68.868 0.066 0.000 0.902 24 T HN -0.157 8.294 8.240 0.105 -0.148 0.500 25 M N 4.161 123.882 119.600 0.202 0.000 2.457 25 M HA 0.414 4.969 4.480 0.125 0.000 0.300 25 M C -2.346 174.051 176.300 0.163 0.000 1.141 25 M CA -0.882 54.520 55.300 0.170 0.000 0.901 25 M CB 3.796 36.504 32.600 0.181 0.000 1.687 25 M HN 0.693 9.140 8.290 0.263 0.000 0.449 26 K N 1.985 122.454 120.400 0.115 0.000 2.206 26 K HA 0.360 4.754 4.320 0.123 0.000 0.264 26 K C -0.226 176.427 176.600 0.089 0.000 0.967 26 K CA -2.265 54.083 56.287 0.102 0.000 0.844 26 K CB 1.754 34.298 32.500 0.073 0.000 1.099 26 K HN 0.500 8.808 8.250 0.096 0.000 0.441 27 K N 4.005 124.461 120.400 0.093 0.000 2.469 27 K HA -0.404 3.981 4.320 0.052 -0.033 0.274 27 K C 0.659 177.285 176.600 0.044 0.000 0.983 27 K CA 1.344 57.669 56.287 0.065 0.000 0.974 27 K CB -0.750 31.795 32.500 0.075 0.000 0.913 27 K HN 0.526 8.843 8.250 0.112 0.000 0.493 28 G N 4.067 112.883 108.800 0.025 0.000 2.279 28 G HA2 -0.464 3.503 3.960 0.013 0.000 0.223 28 G HA3 -0.464 3.510 3.960 0.024 0.000 0.223 28 G C -0.601 174.312 174.900 0.021 0.000 1.015 28 G CA -0.299 44.813 45.100 0.021 0.000 0.621 28 G HN 0.783 8.980 8.290 0.013 0.101 0.506 29 D N 2.213 122.631 120.400 0.030 0.000 2.341 29 D HA 0.129 4.785 4.640 0.026 0.000 0.245 29 D C -0.837 175.479 176.300 0.027 0.000 1.106 29 D CA 1.066 55.084 54.000 0.031 0.000 0.905 29 D CB 1.144 41.968 40.800 0.041 0.000 1.202 29 D HN -0.372 7.925 8.370 0.037 0.095 0.426 30 I N 1.301 121.886 120.570 0.025 0.000 2.304 30 I HA 0.354 4.684 4.170 0.024 -0.145 0.291 30 I C -0.001 176.133 176.117 0.028 0.000 1.018 30 I CA -1.963 59.351 61.300 0.024 0.000 1.260 30 I CB -0.786 37.224 38.000 0.017 0.000 1.390 30 I HN 0.155 8.379 8.210 0.023 0.000 0.475 31 L N 6.591 127.836 121.223 0.036 0.000 2.332 31 L HA 0.453 4.814 4.340 0.035 0.000 0.269 31 L C -0.077 176.812 176.870 0.032 0.000 1.016 31 L CA -1.841 53.022 54.840 0.040 0.000 0.809 31 L CB 1.663 43.757 42.059 0.058 0.000 1.280 31 L HN 0.951 9.204 8.230 0.038 0.000 0.447 32 T N 2.353 116.921 114.554 0.024 0.000 2.806 32 T HA 0.126 4.480 4.350 0.008 0.000 0.290 32 T C -1.254 173.453 174.700 0.011 0.000 0.966 32 T CA 1.110 63.217 62.100 0.010 0.000 1.060 32 T CB 0.578 69.446 68.868 -0.001 0.000 0.927 32 T HN -0.034 8.220 8.240 0.024 0.000 0.485 33 L N 7.335 128.556 121.223 -0.003 0.000 2.278 33 L HA 0.030 4.380 4.340 0.018 0.000 0.287 33 L C -1.321 175.515 176.870 -0.056 0.000 1.072 33 L CA -0.308 54.519 54.840 -0.022 0.000 0.819 33 L CB 0.257 42.279 42.059 -0.062 0.000 1.176 33 L HN 0.749 8.892 8.230 -0.009 0.081 0.435 34 L N 3.243 124.435 121.223 -0.051 0.000 2.408 34 L HA 0.130 4.539 4.340 -0.060 -0.105 0.215 34 L C 0.014 176.837 176.870 -0.078 0.000 1.081 34 L CA 0.210 55.013 54.840 -0.063 0.000 0.840 34 L CB 0.854 42.872 42.059 -0.067 0.000 1.002 34 L HN 0.918 9.029 8.230 -0.024 0.104 0.468 35 N N -2.231 116.412 118.700 -0.095 0.000 2.537 35 N HA 0.121 4.776 4.740 -0.142 0.000 0.281 35 N C -1.571 173.714 175.510 -0.374 0.000 1.097 35 N CA 0.380 53.354 53.050 -0.127 0.000 0.964 35 N CB 2.038 40.543 38.487 0.031 0.000 1.588 35 N HN -0.715 7.618 8.380 -0.078 0.000 0.511 36 S N 3.988 119.335 115.700 -0.589 0.000 2.819 36 S HA 0.216 3.292 4.470 -2.323 0.000 0.249 36 S C -0.021 174.217 174.600 -0.603 0.000 1.030 36 S CA -0.017 57.425 58.200 -1.263 0.000 1.052 36 S CB 1.081 63.468 63.200 -1.355 0.000 1.017 36 S HN 0.571 8.648 8.310 -0.388 0.000 0.576 37 T N 2.211 116.607 114.554 -0.263 0.000 3.100 37 T HA -0.140 4.162 4.350 -0.080 0.000 0.253 37 T C -0.869 173.849 174.700 0.031 0.000 1.118 37 T CA 0.973 63.023 62.100 -0.083 0.000 1.058 37 T CB -0.000 68.836 68.868 -0.052 0.000 0.953 37 T HN -0.735 7.432 8.240 -0.235 -0.068 0.515 38 N N 0.225 118.982 118.700 0.095 0.000 2.498 38 N HA -0.066 4.761 4.740 0.145 0.000 0.287 38 N C 0.631 176.334 175.510 0.321 0.000 1.097 38 N CA -0.481 52.695 53.050 0.211 0.000 0.973 38 N CB 1.252 39.906 38.487 0.278 0.000 1.153 38 N HN -0.531 7.873 8.380 0.014 -0.016 0.472 39 K N 2.440 122.960 120.400 0.200 0.000 2.288 39 K HA -0.166 4.277 4.320 0.206 0.000 0.201 39 K C -0.959 175.685 176.600 0.074 0.000 1.048 39 K CA 2.216 58.596 56.287 0.154 0.000 0.956 39 K CB -0.244 32.302 32.500 0.077 0.000 0.746 39 K HN 0.493 8.830 8.250 0.145 0.000 0.461 40 D N -4.169 116.262 120.400 0.051 0.000 3.239 40 D HA 0.019 4.503 4.640 -0.260 0.000 0.265 40 D C -1.252 174.878 176.300 -0.283 0.000 1.442 40 D CA -0.099 53.797 54.000 -0.174 0.000 1.178 40 D CB -0.482 40.229 40.800 -0.150 0.000 1.198 40 D HN -0.292 8.275 8.370 0.140 -0.113 0.366 41 W N -0.796 120.494 121.300 -0.017 0.000 2.308 41 W HA 0.105 4.907 4.660 -0.010 -0.148 0.311 41 W C -0.547 176.215 176.519 0.406 0.000 1.088 41 W CA -0.339 57.016 57.345 0.017 0.000 1.309 41 W CB 1.085 30.343 29.460 -0.338 0.000 1.229 41 W HN -0.586 7.721 8.180 0.212 0.000 0.427 42 W N 3.796 125.307 121.300 0.352 0.000 2.359 42 W HA 0.186 5.095 4.660 0.305 -0.067 0.344 42 W C -0.825 175.945 176.519 0.418 0.000 1.170 42 W CA -2.984 54.551 57.345 0.316 0.000 1.296 42 W CB 1.592 31.128 29.460 0.127 0.000 1.197 42 W HN 0.608 9.039 8.180 0.418 0.000 0.618 43 K N 0.930 121.565 120.400 0.392 0.000 2.274 43 K HA 0.916 5.446 4.320 -0.067 -0.251 0.262 43 K C -1.026 175.604 176.600 0.049 0.000 0.961 43 K CA -1.448 54.859 56.287 0.033 0.000 0.833 43 K CB 2.347 34.730 32.500 -0.195 0.000 1.102 43 K HN 0.160 8.587 8.250 0.295 0.000 0.436 44 V N -0.412 119.522 119.914 0.032 0.000 3.007 44 V HA 1.042 5.376 4.120 0.033 -0.194 0.311 44 V C -2.240 173.860 176.094 0.011 0.000 1.120 44 V CA -3.550 58.778 62.300 0.047 0.000 0.980 44 V CB 4.420 36.306 31.823 0.105 0.000 1.033 44 V HN 0.866 9.055 8.190 -0.001 0.000 0.429 45 E N 3.345 123.552 120.200 0.011 0.000 2.145 45 E HA 0.364 4.860 4.350 -0.002 -0.147 0.270 45 E C -1.408 175.206 176.600 0.023 0.000 0.906 45 E CA -1.675 54.727 56.400 0.004 0.000 0.761 45 E CB 2.298 31.993 29.700 -0.009 0.000 1.116 45 E HN 0.101 8.470 8.360 0.016 0.000 0.408 46 V N 6.312 126.243 119.914 0.030 0.000 2.789 46 V HA 0.431 4.572 4.120 0.035 0.000 0.311 46 V C -0.349 175.764 176.094 0.031 0.000 1.073 46 V CA -1.833 60.490 62.300 0.039 0.000 0.921 46 V CB 3.193 35.053 31.823 0.061 0.000 1.009 46 V HN 0.023 8.229 8.190 0.026 0.000 0.426 47 N N 5.562 124.279 118.700 0.028 0.000 3.070 47 N HA -0.542 4.210 4.740 0.020 0.000 0.180 47 N C -0.728 174.791 175.510 0.015 0.000 0.295 47 N CA 2.670 55.733 53.050 0.022 0.000 1.944 47 N CB -1.217 37.285 38.487 0.026 0.000 1.313 47 N HN 0.636 9.033 8.380 0.029 0.000 0.398 48 D N -1.210 119.198 120.400 0.013 0.000 2.523 48 D HA 0.037 4.679 4.640 0.003 0.000 0.269 48 D C -1.256 175.046 176.300 0.002 0.000 1.374 48 D CA -0.394 53.609 54.000 0.006 0.000 0.820 48 D CB 1.483 42.286 40.800 0.005 0.000 1.211 48 D HN 0.075 8.455 8.370 0.017 0.000 0.502 49 R N 1.074 121.579 120.500 0.008 0.000 2.310 49 R HA 0.318 4.655 4.340 -0.005 0.000 0.324 49 R C -1.869 174.429 176.300 -0.003 0.000 0.955 49 R CA -0.808 55.295 56.100 0.004 0.000 0.830 49 R CB 1.562 31.872 30.300 0.017 0.000 1.154 49 R HN 0.098 8.480 8.270 0.016 -0.103 0.458 50 Q N 6.782 126.565 119.800 -0.029 0.000 2.394 50 Q HA 0.905 5.445 4.340 -0.035 -0.221 0.259 50 Q C -1.546 174.384 176.000 -0.118 0.000 1.021 50 Q CA -1.537 54.231 55.803 -0.057 0.000 0.805 50 Q CB 1.280 29.980 28.738 -0.063 0.000 1.226 50 Q HN 0.430 8.681 8.270 -0.033 0.000 0.476 51 G N 1.658 110.383 108.800 -0.125 0.000 3.137 51 G HA2 0.607 4.332 3.960 -0.392 0.000 0.196 51 G HA3 0.607 4.598 3.960 -0.096 -0.089 0.196 51 G C -2.868 171.869 174.900 -0.272 0.000 1.135 51 G CA -0.521 44.441 45.100 -0.230 0.000 0.803 51 G HN 0.038 8.293 8.290 -0.059 0.000 0.619 52 F N -1.162 118.856 119.950 0.112 0.000 2.458 52 F HA 1.081 6.016 4.527 0.255 -0.254 0.330 52 F C -0.609 175.407 175.800 0.361 0.000 1.082 52 F CA -1.014 57.128 58.000 0.237 0.000 0.995 52 F CB 3.711 42.810 39.000 0.165 0.000 1.170 52 F HN 0.289 8.560 8.300 0.136 0.111 0.478 53 V N -5.904 114.362 119.914 0.586 0.000 3.078 53 V HA 0.642 4.867 4.120 0.176 0.000 0.311 53 V C -2.709 173.314 176.094 -0.119 0.000 1.138 53 V CA -4.439 57.965 62.300 0.174 0.000 1.007 53 V CB 2.665 34.465 31.823 -0.038 0.000 1.045 53 V HN 1.031 9.495 8.190 0.638 0.109 0.432 54 P HA 0.174 3.975 4.420 -1.030 0.000 0.271 54 P C 0.559 177.468 177.300 -0.651 0.000 1.220 54 P CA -0.459 62.129 63.100 -0.852 0.000 0.768 54 P CB 0.121 31.213 31.700 -1.015 0.000 0.848 55 A N 5.795 128.114 122.820 -0.835 0.000 2.024 55 A HA -0.344 2.904 4.320 -1.786 0.000 0.220 55 A C 0.976 178.087 177.584 -0.789 0.000 1.164 55 A CA 2.799 54.050 52.037 -1.308 0.000 0.643 55 A CB -0.575 17.518 19.000 -1.512 0.000 0.806 55 A HN 0.096 7.763 8.150 -0.805 0.000 0.451 56 A N -5.030 117.538 122.820 -0.420 0.000 2.238 56 A HA -0.108 4.076 4.320 -0.227 0.000 0.208 56 A C -0.005 177.568 177.584 -0.019 0.000 1.177 56 A CA 1.469 53.410 52.037 -0.160 0.000 0.804 56 A CB -0.607 18.382 19.000 -0.019 0.000 0.823 56 A HN 0.099 7.956 8.150 -0.430 0.036 0.482 57 Y N -4.069 116.002 120.300 -0.381 0.000 2.462 57 Y HA 0.149 4.391 4.550 -0.513 0.000 0.253 57 Y C -1.384 174.235 175.900 -0.467 0.000 1.095 57 Y CA -0.621 57.238 58.100 -0.401 0.000 1.283 57 Y CB 1.713 40.013 38.460 -0.266 0.000 1.138 57 Y HN -0.292 7.701 8.280 -0.155 0.194 0.522 58 V N -8.895 110.880 119.914 -0.232 0.000 2.769 58 V HA 0.699 4.853 4.120 -0.160 -0.130 0.312 58 V C -1.400 174.617 176.094 -0.128 0.000 1.058 58 V CA -3.173 59.039 62.300 -0.148 0.000 0.952 58 V CB 2.771 34.596 31.823 0.003 0.000 1.019 58 V HN -1.040 6.981 8.190 -0.281 0.000 0.445 59 K N 3.224 123.590 120.400 -0.057 0.000 2.207 59 K HA 0.279 4.588 4.320 -0.018 0.000 0.255 59 K C -0.514 176.132 176.600 0.076 0.000 0.941 59 K CA -2.189 54.090 56.287 -0.013 0.000 0.825 59 K CB 3.468 35.934 32.500 -0.058 0.000 1.119 59 K HN 0.672 8.775 8.250 -0.053 0.115 0.430 60 K N 5.502 125.967 120.400 0.109 0.000 2.378 60 K HA -0.132 4.262 4.320 0.125 0.000 0.288 60 K C -0.135 176.494 176.600 0.049 0.000 1.057 60 K CA 0.721 57.070 56.287 0.103 0.000 0.971 60 K CB -0.927 31.635 32.500 0.103 0.000 0.975 60 K HN 0.500 8.810 8.250 0.100 0.000 0.475 61 L N 4.844 126.090 121.223 0.037 0.000 2.728 61 L HA 0.065 4.414 4.340 0.016 0.000 0.235 61 L C -0.161 176.716 176.870 0.013 0.000 1.197 61 L CA 0.296 55.147 54.840 0.020 0.000 0.992 61 L CB 0.308 42.377 42.059 0.016 0.000 1.263 61 L HN -0.094 8.164 8.230 0.046 0.000 0.484 62 D N 0.000 120.408 120.400 0.014 0.000 0.000 62 D HA 0.000 4.639 4.640 -0.001 0.000 0.000 62 D CA 0.000 54.001 54.000 0.002 0.000 0.000 62 D CB 0.000 40.793 40.800 -0.011 0.000 0.000 62 D HN 0.000 8.249 8.370 0.024 0.136 0.000