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 2kru_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGELSWTAEA EKMLGKVPFF VRKKVRKNTD NYAREIGEPV VTADVFRKAK DATA SEQUENCE EHLGGLEHHH HHH 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 4.497 4.480 0.028 0.000 0.227 1 M C 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 G N 2.542 111.363 108.800 0.035 0.000 4.299 2 G HA2 0.172 4.153 3.960 0.035 0.000 0.290 2 G HA3 0.172 4.153 3.960 0.034 0.000 0.290 2 G C -1.543 173.391 174.900 0.057 0.000 1.019 2 G CA 0.220 45.344 45.100 0.039 0.000 0.790 2 G HN 0.241 8.552 8.290 0.036 0.000 0.452 3 E N -0.394 119.848 120.200 0.070 0.000 2.212 3 E HA 0.403 4.939 4.350 0.119 -0.115 0.270 3 E C -0.067 176.613 176.600 0.133 0.000 0.956 3 E CA -1.277 55.189 56.400 0.110 0.000 0.825 3 E CB 1.947 31.710 29.700 0.104 0.000 1.167 3 E HN -0.487 7.909 8.360 0.060 0.000 0.400 4 L N 0.550 121.890 121.223 0.195 0.000 2.490 4 L HA 0.042 4.439 4.340 0.094 0.000 0.245 4 L C 0.531 177.527 176.870 0.211 0.000 1.185 4 L CA -0.110 54.823 54.840 0.155 0.000 0.813 4 L CB 0.878 42.996 42.059 0.099 0.000 1.233 4 L HN -0.015 8.663 8.230 0.250 -0.297 0.489 5 S N 0.346 116.108 115.700 0.104 0.000 2.465 5 S HA 0.102 4.673 4.470 0.168 0.000 0.279 5 S C -1.748 172.903 174.600 0.085 0.000 1.201 5 S CA -0.111 58.156 58.200 0.112 0.000 1.053 5 S CB 0.037 63.262 63.200 0.042 0.000 0.953 5 S HN 0.089 8.421 8.310 0.038 0.000 0.488 6 W N 5.659 126.974 121.300 0.025 0.000 2.478 6 W HA 0.220 4.904 4.660 0.041 0.000 0.318 6 W C 0.569 177.095 176.519 0.012 0.000 1.062 6 W CA -0.453 56.909 57.345 0.028 0.000 1.210 6 W CB 2.110 31.589 29.460 0.033 0.000 1.325 6 W HN 0.400 8.806 8.180 0.376 0.000 0.496 7 T N -0.484 114.155 114.554 0.142 0.000 2.934 7 T HA 0.407 4.807 4.350 0.083 0.000 0.283 7 T C 0.773 175.536 174.700 0.105 0.000 1.005 7 T CA -2.337 59.812 62.100 0.083 0.000 1.041 7 T CB 3.542 72.411 68.868 0.002 0.000 1.042 7 T HN 0.108 8.364 8.240 0.025 0.000 0.505 8 A N 3.044 125.900 122.820 0.059 0.000 2.019 8 A HA -0.268 4.086 4.320 0.057 0.000 0.219 8 A C 2.259 179.848 177.584 0.008 0.000 1.164 8 A CA 2.580 54.641 52.037 0.039 0.000 0.644 8 A CB -0.700 18.311 19.000 0.019 0.000 0.805 8 A HN 0.741 8.918 8.150 0.045 0.000 0.449 9 E N -1.778 118.416 120.200 -0.011 0.000 2.047 9 E HA -0.298 4.020 4.350 -0.054 0.000 0.191 9 E C 2.113 178.654 176.600 -0.100 0.000 0.987 9 E CA 3.045 59.413 56.400 -0.052 0.000 0.799 9 E CB -0.386 29.280 29.700 -0.056 0.000 0.752 9 E HN 0.405 8.727 8.360 -0.003 0.037 0.449 10 A N -0.861 121.913 122.820 -0.076 0.000 1.897 10 A HA -0.239 3.857 4.320 -0.374 0.000 0.215 10 A C 1.989 179.513 177.584 -0.100 0.000 1.181 10 A CA 2.912 54.850 52.037 -0.164 0.000 0.620 10 A CB -0.413 18.531 19.000 -0.094 0.000 0.821 10 A HN -0.680 7.454 8.150 -0.027 0.000 0.443 11 E N -1.911 118.366 120.200 0.129 0.000 2.150 11 E HA -0.385 4.031 4.350 0.109 0.000 0.193 11 E C 2.162 178.735 176.600 -0.045 0.000 0.985 11 E CA 2.812 59.263 56.400 0.085 0.000 0.814 11 E CB -0.200 29.562 29.700 0.103 0.000 0.752 11 E HN -0.136 8.327 8.360 0.171 0.000 0.466 12 K N -0.501 119.860 120.400 -0.065 0.000 2.097 12 K HA -0.290 4.001 4.320 -0.048 0.000 0.206 12 K C 1.977 178.507 176.600 -0.116 0.000 1.049 12 K CA 3.163 59.406 56.287 -0.074 0.000 0.933 12 K CB -0.160 32.304 32.500 -0.061 0.000 0.717 12 K HN -0.100 8.103 8.250 -0.049 0.017 0.442 13 M N -2.133 117.332 119.600 -0.225 0.000 2.236 13 M HA -0.212 4.177 4.480 -0.152 0.000 0.266 13 M C 2.727 178.893 176.300 -0.224 0.000 1.070 13 M CA 3.185 58.320 55.300 -0.275 0.000 1.137 13 M CB 0.222 32.521 32.600 -0.503 0.000 1.378 13 M HN -0.623 7.388 8.290 -0.277 0.112 0.426 14 L N 0.627 121.702 121.223 -0.247 0.000 2.201 14 L HA -0.176 4.202 4.340 0.064 0.000 0.212 14 L C 2.066 178.914 176.870 -0.038 0.000 1.105 14 L CA 2.296 57.107 54.840 -0.049 0.000 0.775 14 L CB -0.290 41.780 42.059 0.018 0.000 0.913 14 L HN -0.079 7.878 8.230 -0.319 0.082 0.440 15 G N -3.048 105.719 108.800 -0.055 0.000 2.559 15 G HA2 -0.227 3.716 3.960 -0.029 0.000 0.216 15 G HA3 -0.227 3.713 3.960 -0.033 0.000 0.216 15 G C 0.668 175.553 174.900 -0.024 0.000 1.126 15 G CA 1.415 46.494 45.100 -0.035 0.000 0.778 15 G HN 0.363 8.490 8.290 -0.076 0.117 0.543 16 K N -0.665 119.718 120.400 -0.029 0.000 2.444 16 K HA 0.039 4.351 4.320 -0.013 0.000 0.193 16 K C -0.744 175.841 176.600 -0.026 0.000 1.024 16 K CA -1.155 55.121 56.287 -0.018 0.000 1.077 16 K CB -0.258 32.234 32.500 -0.013 0.000 0.833 16 K HN -0.559 7.481 8.250 -0.041 0.186 0.517 17 V N 2.563 122.455 119.914 -0.037 0.000 2.435 17 V HA 0.352 4.418 4.120 -0.090 0.000 0.290 17 V C -2.246 173.753 176.094 -0.158 0.000 1.030 17 V CA -3.183 59.068 62.300 -0.083 0.000 0.881 17 V CB 0.900 32.700 31.823 -0.039 0.000 0.983 17 V HN -0.423 7.546 8.190 -0.029 0.204 0.445 18 P HA -0.018 4.251 4.420 -0.252 0.000 0.265 18 P C 0.031 176.982 177.300 -0.582 0.000 1.187 18 P CA 0.618 63.403 63.100 -0.525 0.000 0.766 18 P CB 0.344 31.412 31.700 -1.053 0.000 0.820 19 F N -0.008 119.792 119.950 -0.250 0.000 2.250 19 F HA -0.342 4.116 4.527 -0.116 0.000 0.301 19 F C 0.405 176.155 175.800 -0.083 0.000 1.077 19 F CA 2.363 60.295 58.000 -0.113 0.000 1.348 19 F CB -0.803 38.197 39.000 -0.000 0.000 1.040 19 F HN 0.036 8.320 8.300 -0.026 0.000 0.509 20 F N -3.904 115.701 119.950 -0.575 0.000 2.780 20 F HA 0.068 4.547 4.527 -0.080 0.000 0.299 20 F C -0.026 175.684 175.800 -0.151 0.000 1.146 20 F CA 0.512 58.326 58.000 -0.310 0.000 1.428 20 F CB -0.421 38.306 39.000 -0.455 0.000 1.115 20 F HN -0.266 7.060 8.300 -1.563 0.036 0.583 21 V N -6.785 112.849 119.914 -0.466 0.000 3.432 21 V HA 0.234 4.312 4.120 -0.070 0.000 0.298 21 V C 1.226 177.233 176.094 -0.146 0.000 1.464 21 V CA -0.486 61.674 62.300 -0.234 0.000 1.046 21 V CB 0.865 32.514 31.823 -0.291 0.000 0.887 21 V HN -0.123 7.421 8.190 -0.798 0.168 0.441 22 R N 1.776 122.189 120.500 -0.145 0.000 2.096 22 R HA -0.334 3.978 4.340 -0.046 0.000 0.235 22 R C 1.870 178.148 176.300 -0.037 0.000 1.127 22 R CA 4.605 60.664 56.100 -0.068 0.000 0.968 22 R CB -0.225 30.041 30.300 -0.057 0.000 0.861 22 R HN -0.386 7.645 8.270 -0.206 0.116 0.440 23 K N -1.898 118.488 120.400 -0.024 0.000 2.148 23 K HA -0.200 4.100 4.320 -0.033 0.000 0.204 23 K C 2.010 178.616 176.600 0.010 0.000 1.050 23 K CA 2.417 58.699 56.287 -0.009 0.000 0.942 23 K CB -1.004 31.505 32.500 0.015 0.000 0.724 23 K HN -0.143 8.083 8.250 -0.018 0.013 0.446 24 K N 0.203 120.609 120.400 0.009 0.000 2.026 24 K HA -0.203 4.131 4.320 0.024 0.000 0.208 24 K C 2.298 178.909 176.600 0.019 0.000 1.048 24 K CA 3.029 59.325 56.287 0.015 0.000 0.929 24 K CB -0.292 32.213 32.500 0.008 0.000 0.713 24 K HN -0.352 7.784 8.250 -0.003 0.112 0.439 25 V N -0.856 119.071 119.914 0.020 0.000 2.302 25 V HA -0.354 3.758 4.120 -0.013 0.000 0.243 25 V C 1.767 177.926 176.094 0.108 0.000 1.036 25 V CA 3.522 65.842 62.300 0.034 0.000 1.020 25 V CB -0.536 31.332 31.823 0.075 0.000 0.657 25 V HN -0.576 7.620 8.190 0.010 0.000 0.453 26 R N 0.179 120.747 120.500 0.114 0.000 2.081 26 R HA -0.252 4.340 4.340 0.419 0.000 0.235 26 R C 2.923 179.348 176.300 0.209 0.000 1.131 26 R CA 3.758 59.943 56.100 0.142 0.000 0.960 26 R CB -0.066 30.107 30.300 -0.211 0.000 0.856 26 R HN 0.539 8.728 8.270 0.051 0.112 0.436 27 K N -1.552 118.910 120.400 0.104 0.000 2.103 27 K HA -0.296 4.099 4.320 0.125 0.000 0.204 27 K C 1.876 178.549 176.600 0.121 0.000 1.052 27 K CA 3.287 59.638 56.287 0.106 0.000 0.945 27 K CB -0.348 32.188 32.500 0.060 0.000 0.722 27 K HN -0.178 8.107 8.250 0.058 0.000 0.443 28 N N -0.698 118.061 118.700 0.099 0.000 2.106 28 N HA -0.189 4.599 4.740 0.081 0.000 0.188 28 N C 2.244 177.818 175.510 0.107 0.000 1.029 28 N CA 3.065 56.163 53.050 0.079 0.000 0.848 28 N CB -0.166 38.338 38.487 0.028 0.000 1.007 28 N HN -0.643 7.688 8.380 0.085 0.099 0.423 29 T N -0.659 113.968 114.554 0.121 0.000 2.788 29 T HA -0.350 4.038 4.350 0.063 0.000 0.268 29 T C 1.613 176.431 174.700 0.197 0.000 1.044 29 T CA 4.734 66.911 62.100 0.129 0.000 1.139 29 T CB -1.090 67.861 68.868 0.138 0.000 0.867 29 T HN 0.425 8.639 8.240 0.134 0.107 0.454 30 D N 2.712 123.276 120.400 0.273 0.000 2.104 30 D HA -0.377 4.406 4.640 0.238 0.000 0.194 30 D C 1.975 178.353 176.300 0.130 0.000 0.994 30 D CA 4.359 58.501 54.000 0.236 0.000 0.830 30 D CB -0.037 40.918 40.800 0.259 0.000 0.959 30 D HN -0.183 8.283 8.370 0.317 0.093 0.452 31 N N -0.979 117.793 118.700 0.120 0.000 2.270 31 N HA -0.258 4.513 4.740 0.052 0.000 0.181 31 N C 2.201 177.746 175.510 0.059 0.000 1.016 31 N CA 2.692 55.788 53.050 0.076 0.000 0.870 31 N CB 0.520 39.052 38.487 0.074 0.000 0.979 31 N HN -0.390 8.072 8.380 0.136 0.000 0.431 32 Y N 1.936 122.209 120.300 -0.045 0.000 2.163 32 Y HA -0.424 4.050 4.550 -0.126 0.000 0.288 32 Y C 0.764 176.597 175.900 -0.113 0.000 1.136 32 Y CA 3.810 61.845 58.100 -0.109 0.000 1.147 32 Y CB 0.064 38.439 38.460 -0.143 0.000 0.987 32 Y HN 0.039 8.215 8.280 0.205 0.227 0.509 33 A N -1.598 121.205 122.820 -0.029 0.000 1.933 33 A HA -0.426 3.776 4.320 -0.197 0.000 0.218 33 A C 1.922 179.417 177.584 -0.148 0.000 1.175 33 A CA 3.482 55.447 52.037 -0.120 0.000 0.628 33 A CB -0.689 18.272 19.000 -0.066 0.000 0.814 33 A HN 0.690 8.798 8.150 0.109 0.107 0.444 34 R N -2.278 118.168 120.500 -0.090 0.000 2.096 34 R HA -0.369 3.930 4.340 -0.068 0.000 0.235 34 R C 2.480 178.710 176.300 -0.116 0.000 1.127 34 R CA 3.310 59.364 56.100 -0.076 0.000 0.968 34 R CB -0.165 30.118 30.300 -0.030 0.000 0.861 34 R HN -0.450 7.793 8.270 -0.044 0.000 0.440 35 E N -0.045 120.055 120.200 -0.166 0.000 2.077 35 E HA -0.225 4.050 4.350 -0.125 0.000 0.193 35 E C 1.924 178.380 176.600 -0.240 0.000 0.989 35 E CA 2.524 58.809 56.400 -0.193 0.000 0.800 35 E CB 0.134 29.697 29.700 -0.228 0.000 0.746 35 E HN -0.544 7.617 8.360 -0.165 0.100 0.452 36 I N -8.536 111.825 120.570 -0.348 0.000 3.059 36 I HA 0.186 4.197 4.170 -0.265 0.000 0.270 36 I C 0.758 176.764 176.117 -0.184 0.000 1.238 36 I CA 0.420 61.536 61.300 -0.308 0.000 1.478 36 I CB 1.146 38.887 38.000 -0.431 0.000 1.097 36 I HN -0.397 7.475 8.210 -0.427 0.082 0.455 37 G N 0.206 108.914 108.800 -0.155 0.000 2.215 37 G HA2 -0.384 3.524 3.960 -0.086 0.000 0.198 37 G HA3 -0.384 3.522 3.960 -0.090 0.000 0.198 37 G C -1.348 173.499 174.900 -0.089 0.000 1.047 37 G CA -0.411 44.628 45.100 -0.101 0.000 0.747 37 G HN -0.220 7.821 8.290 -0.174 0.145 0.495 38 E N 0.868 121.008 120.200 -0.100 0.000 2.182 38 E HA 0.433 4.741 4.350 -0.071 0.000 0.258 38 E C -1.666 174.890 176.600 -0.074 0.000 0.879 38 E CA -4.014 52.335 56.400 -0.085 0.000 0.754 38 E CB 1.619 31.262 29.700 -0.095 0.000 1.162 38 E HN 0.039 8.208 8.360 -0.120 0.120 0.419 39 P HA 0.022 4.424 4.420 -0.030 0.000 0.225 39 P C -1.559 175.710 177.300 -0.052 0.000 1.156 39 P CA 0.373 63.449 63.100 -0.039 0.000 0.787 39 P CB 0.707 32.392 31.700 -0.025 0.000 0.802 40 V N -1.471 118.397 119.914 -0.077 0.000 2.350 40 V HA 0.293 4.523 4.120 -0.097 -0.168 0.285 40 V C -0.684 175.302 176.094 -0.179 0.000 1.014 40 V CA -1.257 60.981 62.300 -0.103 0.000 0.831 40 V CB 1.660 33.443 31.823 -0.066 0.000 1.000 40 V HN -0.830 7.469 8.190 -0.073 -0.153 0.433 41 V N 9.697 129.410 119.914 -0.336 0.000 2.397 41 V HA -0.009 3.914 4.120 -0.328 0.000 0.262 41 V C -0.437 175.437 176.094 -0.366 0.000 1.047 41 V CA 0.445 62.449 62.300 -0.493 0.000 1.003 41 V CB -1.041 30.087 31.823 -1.158 0.000 1.037 41 V HN 1.019 8.986 8.190 -0.371 0.000 0.480 42 T N 3.807 118.242 114.554 -0.199 0.000 2.893 42 T HA 0.541 4.820 4.350 -0.119 0.000 0.279 42 T C 0.958 175.613 174.700 -0.075 0.000 0.991 42 T CA -3.538 58.491 62.100 -0.119 0.000 0.950 42 T CB 2.616 71.438 68.868 -0.076 0.000 1.223 42 T HN -0.524 7.619 8.240 -0.162 0.000 0.585 43 A N -0.790 121.995 122.820 -0.058 0.000 1.930 43 A HA -0.326 3.968 4.320 -0.043 0.000 0.217 43 A C 1.610 179.200 177.584 0.010 0.000 1.175 43 A CA 3.200 55.214 52.037 -0.039 0.000 0.627 43 A CB -0.298 18.655 19.000 -0.078 0.000 0.815 43 A HN 0.718 8.830 8.150 -0.064 0.000 0.443 44 D N -2.522 117.870 120.400 -0.014 0.000 2.117 44 D HA -0.322 4.316 4.640 -0.005 0.000 0.198 44 D C 1.783 178.098 176.300 0.024 0.000 0.982 44 D CA 3.263 57.261 54.000 -0.003 0.000 0.828 44 D CB -0.204 40.585 40.800 -0.018 0.000 0.967 44 D HN -0.023 8.315 8.370 -0.033 0.012 0.464 45 V N 0.099 120.021 119.914 0.013 0.000 2.343 45 V HA -0.443 3.716 4.120 0.065 0.000 0.247 45 V C 1.551 177.666 176.094 0.033 0.000 1.051 45 V CA 4.156 66.474 62.300 0.030 0.000 1.036 45 V CB -0.143 31.662 31.823 -0.031 0.000 0.654 45 V HN -0.771 7.410 8.190 -0.014 0.000 0.451 46 F N 0.621 120.497 119.950 -0.124 0.000 2.171 46 F HA -0.424 4.027 4.527 -0.127 0.000 0.300 46 F C 1.440 177.188 175.800 -0.087 0.000 1.090 46 F CA 3.985 61.916 58.000 -0.114 0.000 1.293 46 F CB 0.118 39.062 39.000 -0.094 0.000 1.013 46 F HN 0.214 8.587 8.300 0.123 0.000 0.486 47 R N -0.802 119.800 120.500 0.170 0.000 2.070 47 R HA -0.420 4.004 4.340 0.139 0.000 0.233 47 R C 2.044 178.337 176.300 -0.012 0.000 1.137 47 R CA 3.003 59.155 56.100 0.087 0.000 0.945 47 R CB -0.647 29.686 30.300 0.054 0.000 0.845 47 R HN 0.099 8.285 8.270 0.176 0.189 0.430 48 K N -1.035 119.360 120.400 -0.010 0.000 2.057 48 K HA -0.324 4.009 4.320 0.023 0.000 0.207 48 K C 2.482 178.961 176.600 -0.201 0.000 1.049 48 K CA 3.400 59.685 56.287 -0.003 0.000 0.931 48 K CB -0.198 32.371 32.500 0.114 0.000 0.714 48 K HN -0.030 8.233 8.250 0.022 0.000 0.440 49 A N -0.592 121.949 122.820 -0.464 0.000 1.902 49 A HA -0.323 2.805 4.320 -1.987 0.000 0.217 49 A C 1.640 178.885 177.584 -0.564 0.000 1.181 49 A CA 3.275 54.700 52.037 -1.019 0.000 0.623 49 A CB -0.735 17.734 19.000 -0.885 0.000 0.818 49 A HN 0.459 8.339 8.150 -0.271 0.107 0.443 50 K N -1.211 118.943 120.400 -0.409 0.000 2.026 50 K HA -0.297 3.842 4.320 -0.302 0.000 0.208 50 K C 2.340 178.860 176.600 -0.133 0.000 1.048 50 K CA 2.669 58.799 56.287 -0.261 0.000 0.929 50 K CB -0.318 32.093 32.500 -0.148 0.000 0.713 50 K HN 0.115 8.018 8.250 -0.397 0.110 0.439 51 E N -2.050 118.100 120.200 -0.084 0.000 2.110 51 E HA -0.254 4.161 4.350 -0.016 -0.075 0.193 51 E C 2.561 179.145 176.600 -0.026 0.000 0.988 51 E CA 3.012 59.396 56.400 -0.027 0.000 0.804 51 E CB -0.368 29.338 29.700 0.011 0.000 0.745 51 E HN -0.096 8.210 8.360 -0.089 0.000 0.458 52 H N 0.484 119.456 119.070 -0.163 0.000 2.357 52 H HA -0.214 4.314 4.556 -0.046 0.000 0.301 52 H C 1.903 177.160 175.328 -0.118 0.000 1.082 52 H CA 2.735 58.706 56.048 -0.128 0.000 1.342 52 H CB 0.208 29.848 29.762 -0.204 0.000 1.389 52 H HN -0.325 7.808 8.280 -0.062 0.110 0.511 53 L N -4.190 116.993 121.223 -0.066 0.000 2.131 53 L HA -0.139 4.172 4.340 -0.049 0.000 0.206 53 L C 1.003 177.826 176.870 -0.078 0.000 1.087 53 L CA 1.176 55.972 54.840 -0.072 0.000 0.767 53 L CB 1.085 43.089 42.059 -0.092 0.000 0.917 53 L HN -0.276 7.889 8.230 -0.109 0.000 0.441 54 G N -3.651 105.106 108.800 -0.072 0.000 3.411 54 G HA2 0.058 3.990 3.960 -0.046 0.000 0.241 54 G HA3 0.058 3.996 3.960 -0.037 0.000 0.241 54 G C -1.655 173.229 174.900 -0.025 0.000 3.906 54 G CA 0.160 45.233 45.100 -0.045 0.000 0.435 54 G HN -0.134 7.996 8.290 -0.083 0.110 0.284 55 G N 2.632 111.421 108.800 -0.017 0.000 3.064 55 G HA2 0.236 4.367 3.960 0.015 0.000 0.286 55 G HA3 0.236 4.327 3.960 0.014 -0.122 0.286 55 G C -0.247 174.674 174.900 0.036 0.000 0.834 55 G CA -0.606 44.501 45.100 0.012 0.000 1.856 55 G HN -0.339 7.935 8.290 -0.027 0.000 0.559 56 L N -3.657 117.592 121.223 0.043 0.000 2.554 56 L HA 0.365 4.740 4.340 0.059 0.000 0.225 56 L C 0.375 177.313 176.870 0.114 0.000 1.104 56 L CA 0.206 55.084 54.840 0.064 0.000 0.866 56 L CB 0.369 42.458 42.059 0.049 0.000 1.047 56 L HN -0.678 7.540 8.230 0.033 0.032 0.468 57 E N 1.042 121.300 120.200 0.097 0.000 2.392 57 E HA -0.147 4.253 4.350 0.083 0.000 0.264 57 E C -1.112 175.581 176.600 0.155 0.000 1.024 57 E CA -0.237 56.218 56.400 0.092 0.000 0.903 57 E CB 0.423 30.156 29.700 0.056 0.000 0.963 57 E HN -0.100 8.262 8.360 0.073 0.042 0.432 58 H N -0.802 118.330 119.070 0.103 0.000 2.725 58 H HA 0.390 5.029 4.556 0.137 0.000 0.283 58 H C -1.145 174.309 175.328 0.210 0.000 1.110 58 H CA -0.802 55.324 56.048 0.131 0.000 1.289 58 H CB -0.302 29.512 29.762 0.086 0.000 1.400 58 H HN 0.450 8.584 8.280 -0.242 0.000 0.493 59 H N 5.220 124.366 119.070 0.126 0.000 2.695 59 H HA 0.156 4.792 4.556 0.134 0.000 0.222 59 H C -0.958 174.483 175.328 0.188 0.000 1.412 59 H CA 0.254 56.376 56.048 0.122 0.000 1.347 59 H CB 0.694 30.489 29.762 0.054 0.000 1.858 59 H HN 0.237 8.695 8.280 0.297 0.000 0.519 60 H N 3.245 122.455 119.070 0.233 0.000 2.502 60 H HA -0.211 4.394 4.556 0.082 0.000 0.283 60 H C -0.879 174.550 175.328 0.168 0.000 1.015 60 H CA 1.004 57.139 56.048 0.146 0.000 1.298 60 H CB 0.598 30.447 29.762 0.146 0.000 1.411 60 H HN 0.253 8.807 8.280 0.456 0.000 0.556 61 H N -0.246 118.914 119.070 0.149 0.000 2.724 61 H HA 0.127 4.686 4.556 0.006 0.000 0.278 61 H C -0.785 174.600 175.328 0.095 0.000 1.159 61 H CA -0.880 55.228 56.048 0.100 0.000 1.254 61 H CB -0.366 29.491 29.762 0.158 0.000 1.412 61 H HN -0.357 8.167 8.280 0.465 0.035 0.488 62 H N 7.081 125.932 119.070 -0.366 0.000 2.460 62 H HA 0.021 4.411 4.556 -0.277 0.000 0.297 62 H C 0.338 175.517 175.328 -0.249 0.000 1.023 62 H CA 0.295 56.136 56.048 -0.345 0.000 1.321 62 H CB 1.439 30.977 29.762 -0.372 0.000 1.455 62 H HN 0.292 8.466 8.280 -0.177 0.000 0.539 63 H N 0.000 118.830 119.070 -0.400 0.000 0.000 63 H HA 0.000 4.414 4.556 -0.237 0.000 0.000 63 H CA 0.000 55.847 56.048 -0.334 0.000 0.000 63 H CB 0.000 29.508 29.762 -0.423 0.000 0.000 63 H HN 0.000 8.163 8.280 -0.195 0.000 0.000