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 1uvf_1_A DATA FIRST_RESID 1 DATA SEQUENCE DSEMcKDYRV LPRIGYLcPK DLKPVcGDDG QTYNNPcMLc HENLIRQTNT DATA SEQUENCE HIRSTGKcE 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 D HA 0.000 4.604 4.640 -0.060 0.000 0.175 1 D C 0.000 176.264 176.300 -0.060 0.000 2.045 1 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 1 D CB 0.000 40.833 40.800 0.055 0.000 0.688 2 S N 0.894 116.529 115.700 -0.108 0.000 2.423 2 S HA -0.393 3.941 4.470 -0.227 0.000 0.238 2 S C 2.066 176.646 174.600 -0.033 0.000 1.028 2 S CA 3.762 61.864 58.200 -0.164 0.000 1.000 2 S CB 0.154 63.157 63.200 -0.330 0.000 0.797 2 S HN 0.524 8.766 8.310 -0.113 0.000 0.487 3 E N 1.026 121.245 120.200 0.033 0.000 2.233 3 E HA -0.294 4.089 4.350 0.055 0.000 0.199 3 E C 1.544 178.157 176.600 0.023 0.000 1.004 3 E CA 2.691 59.115 56.400 0.041 0.000 0.819 3 E CB -0.417 29.309 29.700 0.042 0.000 0.738 3 E HN 0.306 8.657 8.360 0.064 0.047 0.478 4 M N -2.415 117.182 119.600 -0.005 0.000 2.349 4 M HA -0.052 4.442 4.480 0.024 0.000 0.266 4 M C 1.848 178.149 176.300 0.001 0.000 1.076 4 M CA 2.909 58.209 55.300 0.001 0.000 1.126 4 M CB 0.671 33.261 32.600 -0.017 0.000 1.392 4 M HN 0.345 8.451 8.290 -0.025 0.169 0.440 5 c N -0.634 117.928 118.600 -0.063 0.000 2.562 5 c HA -0.028 4.392 4.570 -0.250 0.000 0.266 5 c C 1.925 176.145 174.090 0.217 0.000 1.382 5 c CA 0.396 56.675 56.329 -0.084 0.000 1.742 5 c CB -2.113 40.238 42.510 -0.265 0.000 1.812 5 c HN 0.368 8.377 8.230 -0.081 0.172 0.559 6 K N -0.262 120.211 120.400 0.121 0.000 2.211 6 K HA -0.281 4.106 4.320 0.113 0.000 0.204 6 K C -0.238 176.441 176.600 0.131 0.000 1.047 6 K CA 2.442 58.798 56.287 0.115 0.000 0.935 6 K CB 0.053 32.597 32.500 0.072 0.000 0.728 6 K HN -0.438 7.663 8.250 0.068 0.190 0.452 7 D N -2.083 118.414 120.400 0.163 0.000 2.846 7 D HA 0.124 4.806 4.640 0.070 0.000 0.279 7 D C -1.680 174.707 176.300 0.145 0.000 1.222 7 D CA 0.230 54.295 54.000 0.109 0.000 0.769 7 D CB -0.203 40.632 40.800 0.057 0.000 1.299 7 D HN -0.764 7.680 8.370 0.181 0.035 0.537 8 Y N -1.148 119.129 120.300 -0.039 0.000 2.662 8 Y HA 0.532 5.026 4.550 -0.094 0.000 0.335 8 Y C -1.843 173.988 175.900 -0.114 0.000 1.066 8 Y CA -1.585 56.459 58.100 -0.092 0.000 1.116 8 Y CB 1.852 40.246 38.460 -0.111 0.000 1.308 8 Y HN -0.523 7.939 8.280 0.302 0.000 0.502 9 R N 0.749 120.967 120.500 -0.470 0.000 2.739 9 R HA 0.378 4.281 4.340 -0.728 0.000 0.271 9 R C -2.703 173.383 176.300 -0.357 0.000 1.010 9 R CA -0.475 55.319 56.100 -0.510 0.000 0.897 9 R CB 2.677 32.819 30.300 -0.264 0.000 1.236 9 R HN 0.246 8.399 8.270 -0.195 0.000 0.466 10 V N 2.940 122.698 119.914 -0.261 0.000 2.655 10 V HA 0.450 4.675 4.120 -0.102 -0.167 0.301 10 V C -1.482 174.582 176.094 -0.050 0.000 1.082 10 V CA -1.134 61.105 62.300 -0.101 0.000 0.899 10 V CB 2.010 33.855 31.823 0.037 0.000 1.014 10 V HN 0.306 8.328 8.190 -0.279 0.000 0.429 11 L N 6.805 128.013 121.223 -0.024 0.000 2.299 11 L HA 0.681 5.010 4.340 -0.019 0.000 0.268 11 L C -0.775 176.105 176.870 0.017 0.000 1.012 11 L CA -3.068 51.764 54.840 -0.012 0.000 0.816 11 L CB 1.534 43.580 42.059 -0.023 0.000 1.355 11 L HN 0.103 8.372 8.230 -0.022 -0.051 0.457 12 P HA -0.043 4.398 4.420 0.035 0.000 0.221 12 P C 0.063 177.379 177.300 0.026 0.000 1.150 12 P CA 2.181 65.295 63.100 0.024 0.000 0.800 12 P CB 0.403 32.111 31.700 0.014 0.000 0.787 13 R N -2.904 117.606 120.500 0.017 0.000 2.225 13 R HA 0.078 4.430 4.340 0.020 0.000 0.194 13 R C 1.238 177.549 176.300 0.018 0.000 0.957 13 R CA 0.400 56.509 56.100 0.016 0.000 1.042 13 R CB 0.248 30.552 30.300 0.007 0.000 1.004 13 R HN -0.100 8.150 8.270 0.009 0.026 0.509 14 I N -3.359 117.219 120.570 0.014 0.000 2.494 14 I HA -0.083 4.093 4.170 0.009 0.000 0.250 14 I C 0.270 176.408 176.117 0.036 0.000 1.112 14 I CA 0.152 61.459 61.300 0.011 0.000 1.438 14 I CB 0.292 38.284 38.000 -0.013 0.000 1.111 14 I HN -0.528 7.606 8.210 0.009 0.081 0.431 15 G N -1.919 106.916 108.800 0.059 0.000 2.547 15 G HA2 -0.351 3.696 3.960 0.145 0.000 0.271 15 G HA3 -0.351 3.760 3.960 0.159 -0.055 0.271 15 G C -2.375 172.625 174.900 0.166 0.000 1.209 15 G CA -0.036 45.146 45.100 0.137 0.000 0.959 15 G HN -0.397 7.829 8.290 0.043 0.090 0.563 16 Y N -0.489 119.896 120.300 0.142 0.000 2.453 16 Y HA 0.198 4.863 4.550 0.192 0.000 0.326 16 Y C -0.543 175.372 175.900 0.024 0.000 1.186 16 Y CA -0.088 58.094 58.100 0.137 0.000 1.200 16 Y CB 2.234 40.823 38.460 0.214 0.000 1.247 16 Y HN -0.080 8.399 8.280 0.332 0.000 0.482 17 L N 2.918 124.251 121.223 0.184 0.000 2.319 17 L HA 0.308 4.705 4.340 0.094 0.000 0.281 17 L C -1.423 175.574 176.870 0.211 0.000 1.005 17 L CA -0.246 54.673 54.840 0.131 0.000 0.828 17 L CB 0.900 42.974 42.059 0.024 0.000 1.227 17 L HN -0.001 8.174 8.230 -0.092 0.000 0.415 18 c N 5.397 124.065 118.600 0.114 0.000 2.994 18 c HA 0.297 4.922 4.570 0.093 0.000 0.304 18 c C -2.139 171.967 174.090 0.026 0.000 1.273 18 c CA -2.769 53.599 56.329 0.066 0.000 1.537 18 c CB 1.997 44.506 42.510 -0.002 0.000 2.001 18 c HN 0.438 8.710 8.230 0.069 0.000 0.471 19 P HA 0.188 4.615 4.420 0.011 0.000 0.274 19 P C -1.214 176.086 177.300 0.000 0.000 1.256 19 P CA -0.476 62.630 63.100 0.009 0.000 0.795 19 P CB 0.856 32.561 31.700 0.008 0.000 1.038 20 K N -2.776 117.625 120.400 0.001 0.000 2.400 20 K HA -0.064 4.252 4.320 -0.006 0.000 0.194 20 K C -0.266 176.333 176.600 -0.002 0.000 1.033 20 K CA 0.233 56.518 56.287 -0.002 0.000 1.021 20 K CB 0.158 32.657 32.500 -0.001 0.000 0.808 20 K HN 0.024 8.275 8.250 0.003 0.000 0.505 21 D N 0.311 120.710 120.400 -0.000 0.000 2.371 21 D HA -0.123 4.517 4.640 0.000 0.000 0.256 21 D C -1.234 175.065 176.300 -0.001 0.000 1.193 21 D CA 0.131 54.132 54.000 0.000 0.000 0.881 21 D CB 0.584 41.385 40.800 0.002 0.000 1.143 21 D HN -0.537 7.791 8.370 0.001 0.043 0.473 22 L N 5.249 126.472 121.223 -0.000 0.000 2.325 22 L HA 0.147 4.487 4.340 -0.001 0.000 0.284 22 L C -0.824 176.049 176.870 0.004 0.000 1.089 22 L CA 0.155 54.996 54.840 0.001 0.000 0.836 22 L CB 0.471 42.530 42.059 0.000 0.000 1.184 22 L HN 0.254 8.484 8.230 -0.000 0.000 0.444 23 K N 8.241 128.645 120.400 0.007 0.000 2.559 23 K HA 0.361 4.687 4.320 0.009 0.000 0.249 23 K C -2.471 174.141 176.600 0.019 0.000 0.958 23 K CA -3.805 52.488 56.287 0.010 0.000 0.901 23 K CB 1.557 34.062 32.500 0.008 0.000 1.124 23 K HN 0.142 8.395 8.250 0.006 0.000 0.437 24 P HA 0.145 4.833 4.420 0.038 -0.246 0.271 24 P C -1.733 175.592 177.300 0.041 0.000 1.233 24 P CA -0.264 62.853 63.100 0.030 0.000 0.764 24 P CB 0.077 31.787 31.700 0.016 0.000 0.825 25 V N -0.912 119.045 119.914 0.071 0.000 2.919 25 V HA 0.334 4.619 4.120 0.055 -0.132 0.316 25 V C -1.744 174.422 176.094 0.120 0.000 1.077 25 V CA -3.551 58.798 62.300 0.082 0.000 0.977 25 V CB 1.968 33.836 31.823 0.076 0.000 1.039 25 V HN 0.484 8.731 8.190 0.095 0.000 0.441 26 c N 1.993 120.653 118.600 0.099 0.000 2.365 26 c HA 0.626 5.249 4.570 0.087 0.000 0.351 26 c C 0.360 174.550 174.090 0.166 0.000 1.240 26 c CA -2.197 54.194 56.329 0.103 0.000 2.062 26 c CB 1.222 43.767 42.510 0.058 0.000 2.387 26 c HN 0.753 9.028 8.230 0.075 0.000 0.537 27 G N 4.935 113.861 108.800 0.211 0.000 2.348 27 G HA2 0.326 4.592 3.960 0.489 0.000 0.312 27 G HA3 0.326 4.594 3.960 0.262 -0.150 0.312 27 G C -0.196 174.799 174.900 0.157 0.000 1.126 27 G CA -1.039 44.237 45.100 0.294 0.000 0.865 27 G HN 1.208 9.476 8.290 0.138 0.105 0.474 28 D N 4.154 124.637 120.400 0.138 0.000 2.310 28 D HA -0.166 4.519 4.640 0.075 0.000 0.212 28 D C 0.308 176.661 176.300 0.089 0.000 0.965 28 D CA 1.795 55.854 54.000 0.098 0.000 0.879 28 D CB -0.341 40.521 40.800 0.104 0.000 0.921 28 D HN 0.095 8.554 8.370 0.147 0.000 0.510 29 D N -1.594 118.872 120.400 0.110 0.000 2.336 29 D HA 0.018 4.699 4.640 0.068 0.000 0.229 29 D C 0.907 177.240 176.300 0.054 0.000 1.061 29 D CA -0.089 53.960 54.000 0.082 0.000 0.875 29 D CB -0.945 39.915 40.800 0.099 0.000 0.904 29 D HN -0.250 8.152 8.370 0.148 0.057 0.525 30 G N -0.486 108.344 108.800 0.049 0.000 2.142 30 G HA2 -0.390 3.577 3.960 0.012 0.000 0.225 30 G HA3 -0.390 3.581 3.960 0.018 0.000 0.225 30 G C -0.801 174.093 174.900 -0.010 0.000 1.015 30 G CA 0.095 45.205 45.100 0.018 0.000 0.716 30 G HN -0.205 7.930 8.290 0.066 0.195 0.508 31 Q N -1.971 117.822 119.800 -0.011 0.000 2.633 31 Q HA 0.414 4.672 4.340 -0.137 0.000 0.292 31 Q C -2.120 173.769 176.000 -0.186 0.000 1.089 31 Q CA -1.407 54.313 55.803 -0.138 0.000 0.811 31 Q CB 3.322 31.926 28.738 -0.224 0.000 1.472 31 Q HN -0.589 7.686 8.270 0.049 0.024 0.464 32 T N 0.472 114.791 114.554 -0.391 0.000 2.916 32 T HA 0.539 4.965 4.350 -0.058 -0.111 0.298 32 T C -1.275 173.120 174.700 -0.509 0.000 1.031 32 T CA -0.570 61.371 62.100 -0.265 0.000 0.993 32 T CB 1.872 70.666 68.868 -0.123 0.000 1.045 32 T HN 0.084 8.040 8.240 -0.474 0.000 0.454 33 Y N 4.478 124.764 120.300 -0.023 0.000 2.328 33 Y HA 0.126 4.659 4.550 -0.028 0.000 0.336 33 Y C 0.205 176.089 175.900 -0.028 0.000 0.960 33 Y CA -1.135 56.947 58.100 -0.030 0.000 1.134 33 Y CB 1.175 39.609 38.460 -0.043 0.000 1.166 33 Y HN 0.328 8.762 8.280 0.255 0.000 0.464 34 N N 5.114 123.858 118.700 0.073 0.000 2.002 34 N HA -0.442 4.313 4.740 0.025 0.000 0.199 34 N C 0.186 175.725 175.510 0.048 0.000 1.067 34 N CA 2.625 55.699 53.050 0.040 0.000 0.870 34 N CB 0.148 38.646 38.487 0.017 0.000 1.073 34 N HN 0.552 8.956 8.380 0.039 0.000 0.432 35 N N 0.460 119.183 118.700 0.037 0.000 2.530 35 N HA 0.154 5.075 4.740 0.011 -0.175 0.277 35 N C -0.950 174.566 175.510 0.009 0.000 1.168 35 N CA -2.292 50.766 53.050 0.013 0.000 0.979 35 N CB 1.248 39.727 38.487 -0.013 0.000 1.141 35 N HN -0.580 7.822 8.380 0.036 0.000 0.459 36 P HA -0.130 4.272 4.420 -0.029 0.000 0.214 36 P C 1.309 178.558 177.300 -0.085 0.000 1.162 36 P CA 2.266 65.346 63.100 -0.034 0.000 0.879 36 P CB 0.475 32.162 31.700 -0.021 0.000 0.786 37 c N -0.764 117.795 118.600 -0.069 0.000 2.419 37 c HA -0.260 4.254 4.570 -0.093 0.000 0.281 37 c C 1.958 175.917 174.090 -0.218 0.000 1.336 37 c CA 2.388 58.659 56.329 -0.096 0.000 1.770 37 c CB -2.065 40.441 42.510 -0.008 0.000 1.929 37 c HN 0.088 8.400 8.230 -0.041 -0.106 0.509 38 M N -0.729 118.777 119.600 -0.157 0.000 2.446 38 M HA -0.323 4.023 4.480 -0.224 0.000 0.263 38 M C 1.605 177.820 176.300 -0.141 0.000 1.066 38 M CA 3.317 58.532 55.300 -0.141 0.000 1.087 38 M CB -0.446 32.134 32.600 -0.033 0.000 1.406 38 M HN 0.281 8.773 8.290 -0.095 -0.259 0.459 39 L N 0.742 121.817 121.223 -0.248 0.000 2.005 39 L HA -0.278 3.539 4.340 -0.872 0.000 0.207 39 L C 0.767 177.312 176.870 -0.542 0.000 1.072 39 L CA 3.972 58.454 54.840 -0.597 0.000 0.744 39 L CB -0.720 40.973 42.059 -0.610 0.000 0.895 39 L HN -0.075 7.836 8.230 -0.201 0.199 0.433 40 c N -2.193 116.135 118.600 -0.453 0.000 2.419 40 c HA -0.366 3.962 4.570 -0.403 0.000 0.281 40 c C 1.846 175.633 174.090 -0.505 0.000 1.336 40 c CA 3.074 59.134 56.329 -0.449 0.000 1.770 40 c CB -2.424 39.847 42.510 -0.398 0.000 1.929 40 c HN -0.190 7.806 8.230 -0.391 0.000 0.509 41 H N 1.560 120.166 119.070 -0.773 0.000 2.270 41 H HA -0.381 3.663 4.556 -0.854 0.000 0.299 41 H C 1.952 177.125 175.328 -0.258 0.000 1.077 41 H CA 3.741 59.384 56.048 -0.674 0.000 1.294 41 H CB -0.138 29.284 29.762 -0.567 0.000 1.371 41 H HN -0.395 7.428 8.280 -0.540 0.133 0.491 42 E N -2.149 117.974 120.200 -0.128 0.000 2.265 42 E HA -0.378 3.927 4.350 -0.076 0.000 0.196 42 E C 2.526 179.078 176.600 -0.080 0.000 0.996 42 E CA 2.752 59.129 56.400 -0.038 0.000 0.832 42 E CB -0.254 29.587 29.700 0.235 0.000 0.756 42 E HN -0.127 8.194 8.360 -0.065 0.000 0.491 43 N N -0.898 117.700 118.700 -0.170 0.000 2.354 43 N HA -0.163 4.521 4.740 -0.093 0.000 0.179 43 N C 2.296 177.757 175.510 -0.082 0.000 1.021 43 N CA 2.171 55.136 53.050 -0.142 0.000 0.887 43 N CB -0.181 38.169 38.487 -0.230 0.000 0.974 43 N HN -0.250 7.890 8.380 -0.249 0.091 0.437 44 L N 1.012 122.183 121.223 -0.088 0.000 2.093 44 L HA -0.100 4.313 4.340 0.122 0.000 0.208 44 L C 1.350 178.210 176.870 -0.016 0.000 1.085 44 L CA 2.977 57.835 54.840 0.030 0.000 0.755 44 L CB 0.049 42.169 42.059 0.103 0.000 0.904 44 L HN -0.106 7.862 8.230 -0.174 0.157 0.435 45 I N -2.586 117.936 120.570 -0.082 0.000 2.339 45 I HA -0.395 3.752 4.170 -0.038 0.000 0.245 45 I C 1.590 177.693 176.117 -0.024 0.000 1.096 45 I CA 2.484 63.750 61.300 -0.055 0.000 1.408 45 I CB 0.085 38.038 38.000 -0.079 0.000 1.092 45 I HN -0.675 7.441 8.210 -0.139 0.011 0.423 46 R N -2.455 118.032 120.500 -0.021 0.000 2.090 46 R HA -0.145 4.195 4.340 0.001 0.000 0.228 46 R C -0.032 176.268 176.300 -0.000 0.000 1.110 46 R CA 1.077 57.176 56.100 -0.003 0.000 0.973 46 R CB 0.539 30.845 30.300 0.010 0.000 0.869 46 R HN -0.569 7.681 8.270 -0.035 0.000 0.440 47 Q N -4.562 115.235 119.800 -0.005 0.000 2.478 47 Q HA -0.236 4.177 4.340 0.013 -0.065 0.286 47 Q C -0.302 175.700 176.000 0.004 0.000 1.299 47 Q CA 0.910 56.718 55.803 0.008 0.000 0.826 47 Q CB -2.020 26.729 28.738 0.019 0.000 1.199 47 Q HN 0.319 8.438 8.270 -0.018 0.140 0.451 48 T N -6.007 108.541 114.554 -0.010 0.000 3.092 48 T HA 0.034 4.392 4.350 0.014 0.000 0.258 48 T C -0.011 174.677 174.700 -0.020 0.000 1.031 48 T CA -1.661 60.440 62.100 0.001 0.000 0.925 48 T CB 0.534 69.411 68.868 0.014 0.000 1.036 48 T HN -0.365 7.860 8.240 -0.024 0.000 0.544 49 N N 0.296 118.953 118.700 -0.072 0.000 2.696 49 N HA -0.400 4.203 4.740 -0.227 0.000 0.256 49 N C -1.846 173.464 175.510 -0.335 0.000 1.031 49 N CA 0.982 53.925 53.050 -0.178 0.000 0.730 49 N CB -1.210 37.250 38.487 -0.045 0.000 0.894 49 N HN 0.234 8.514 8.380 -0.063 0.062 0.544 50 T N -0.767 113.602 114.554 -0.308 0.000 2.907 50 T HA -0.030 4.295 4.350 -0.042 0.000 0.298 50 T C -0.376 174.038 174.700 -0.475 0.000 1.017 50 T CA 0.256 62.214 62.100 -0.237 0.000 1.118 50 T CB 0.840 69.627 68.868 -0.134 0.000 0.948 50 T HN -0.195 7.891 8.240 -0.256 0.000 0.531 51 H N 4.875 123.907 119.070 -0.063 0.000 2.676 51 H HA 0.288 4.786 4.556 -0.097 0.000 0.352 51 H C -0.512 174.787 175.328 -0.048 0.000 1.193 51 H CA -1.073 54.935 56.048 -0.066 0.000 1.243 51 H CB 3.198 32.940 29.762 -0.033 0.000 1.751 51 H HN -0.069 8.737 8.280 0.205 -0.403 0.567 52 I N -0.110 120.508 120.570 0.080 0.000 2.416 52 I HA 0.029 4.403 4.170 0.059 -0.169 0.288 52 I C 0.211 176.373 176.117 0.074 0.000 1.051 52 I CA 0.916 62.250 61.300 0.056 0.000 1.375 52 I CB 0.203 38.220 38.000 0.028 0.000 1.407 52 I HN 0.018 8.411 8.210 0.089 -0.129 0.516 53 R N 7.814 128.360 120.500 0.077 0.000 2.080 53 R HA -0.098 4.272 4.340 0.051 0.000 0.222 53 R C -0.168 176.156 176.300 0.040 0.000 1.107 53 R CA 1.456 57.590 56.100 0.057 0.000 0.980 53 R CB 1.382 31.718 30.300 0.059 0.000 0.879 53 R HN 1.053 9.237 8.270 0.095 0.143 0.439 54 S N -5.752 109.973 115.700 0.042 0.000 2.567 54 S HA 0.189 4.674 4.470 0.025 0.000 0.270 54 S C -2.167 172.452 174.600 0.031 0.000 1.152 54 S CA -1.768 56.450 58.200 0.030 0.000 0.835 54 S CB 1.004 64.218 63.200 0.024 0.000 1.115 54 S HN -0.677 7.666 8.310 0.054 0.000 0.459 55 T N 1.543 116.112 114.554 0.023 0.000 2.919 55 T HA -0.038 4.327 4.350 0.026 0.000 0.302 55 T C 0.506 175.219 174.700 0.022 0.000 1.031 55 T CA 1.152 63.265 62.100 0.022 0.000 1.127 55 T CB 0.125 69.002 68.868 0.016 0.000 0.952 55 T HN 0.169 8.420 8.240 0.019 0.000 0.540 56 G N 4.282 113.096 108.800 0.023 0.000 2.707 56 G HA2 -0.298 3.671 3.960 0.014 0.000 0.686 56 G HA3 -0.298 3.706 3.960 0.017 -0.033 0.686 56 G C -1.713 173.200 174.900 0.022 0.000 1.315 56 G CA -0.684 44.428 45.100 0.019 0.000 0.832 56 G HN -0.044 8.261 8.290 0.026 0.000 0.573 57 K N -0.263 120.145 120.400 0.013 0.000 2.355 57 K HA -0.269 4.058 4.320 0.012 0.000 0.270 57 K C 0.904 177.507 176.600 0.005 0.000 1.003 57 K CA 0.201 56.492 56.287 0.006 0.000 0.957 57 K CB 0.631 33.128 32.500 -0.006 0.000 0.939 57 K HN 0.029 8.284 8.250 0.009 0.000 0.482 58 c N 1.799 120.399 118.600 0.000 0.000 2.702 58 c HA -0.129 4.447 4.570 0.010 0.000 0.411 58 c C -0.299 173.788 174.090 -0.004 0.000 1.286 58 c CA 1.581 57.911 56.329 0.001 0.000 1.979 58 c CB -0.465 42.041 42.510 -0.006 0.000 2.728 58 c HN 0.194 8.420 8.230 -0.007 0.000 0.652 59 E N 0.000 120.199 120.200 -0.001 0.000 0.000 59 E HA 0.000 4.346 4.350 -0.006 0.000 0.000 59 E CA 0.000 56.398 56.400 -0.003 0.000 0.000 59 E CB 0.000 29.700 29.700 -0.001 0.000 0.000 59 E HN 0.000 8.362 8.360 0.003 0.000 0.000