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 2azv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEAIAKHDFS ATADDELSFR KGQILKILNM EDDSNWYRAE LDGKEGLIPS DATA SEQUENCE NYIEMKNHD 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 4.507 4.480 0.044 0.000 0.227 1 M C 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.329 55.300 0.048 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 E N -1.775 118.450 120.200 0.042 0.000 2.277 2 E HA 0.375 4.744 4.350 0.031 0.000 0.266 2 E C -1.516 175.098 176.600 0.022 0.000 0.901 2 E CA -1.216 55.204 56.400 0.034 0.000 0.782 2 E CB 2.366 32.088 29.700 0.036 0.000 1.228 2 E HN 0.129 8.515 8.360 0.043 0.000 0.424 3 A N 0.110 122.935 122.820 0.008 0.000 2.552 3 A HA 0.764 5.166 4.320 -0.003 -0.084 0.288 3 A C -2.367 175.203 177.584 -0.024 0.000 1.193 3 A CA -1.883 50.148 52.037 -0.010 0.000 0.713 3 A CB 4.219 23.206 19.000 -0.022 0.000 1.305 3 A HN 0.922 8.980 8.150 0.006 0.096 0.424 4 I N -6.157 114.392 120.570 -0.034 0.000 2.722 4 I HA 0.655 4.951 4.170 -0.036 -0.148 0.295 4 I C -2.039 174.050 176.117 -0.047 0.000 1.161 4 I CA -1.649 59.631 61.300 -0.033 0.000 1.032 4 I CB 4.597 42.592 38.000 -0.007 0.000 1.244 4 I HN -0.151 8.040 8.210 -0.032 0.000 0.421 5 A N 4.585 127.380 122.820 -0.041 0.000 2.491 5 A HA 0.347 4.822 4.320 -0.062 -0.192 0.261 5 A C -0.143 177.483 177.584 0.070 0.000 1.101 5 A CA -0.322 51.733 52.037 0.029 0.000 0.772 5 A CB 0.410 19.546 19.000 0.226 0.000 1.043 5 A HN 0.805 8.817 8.150 -0.024 0.125 0.501 6 K N 6.665 127.108 120.400 0.072 0.000 2.284 6 K HA -0.050 4.268 4.320 -0.002 0.000 0.198 6 K C -0.209 176.376 176.600 -0.024 0.000 1.048 6 K CA 1.341 57.648 56.287 0.032 0.000 0.987 6 K CB 0.886 33.416 32.500 0.049 0.000 0.800 6 K HN 0.007 8.312 8.250 0.091 0.000 0.486 7 H N -1.959 117.081 119.070 -0.050 0.000 2.943 7 H HA 0.130 4.660 4.556 -0.043 0.000 0.323 7 H C -2.310 173.048 175.328 0.051 0.000 1.296 7 H CA -1.233 54.755 56.048 -0.100 0.000 1.155 7 H CB 3.706 33.262 29.762 -0.343 0.000 1.882 7 H HN -0.499 7.876 8.280 0.159 0.000 0.553 8 D N -1.526 118.963 120.400 0.148 0.000 2.255 8 D HA 0.246 5.136 4.640 0.068 -0.210 0.249 8 D C -1.454 174.905 176.300 0.099 0.000 1.078 8 D CA -0.538 53.513 54.000 0.085 0.000 0.896 8 D CB 1.346 42.189 40.800 0.072 0.000 1.194 8 D HN -0.035 8.438 8.370 0.173 0.000 0.429 9 F N 1.941 121.621 119.950 -0.450 0.000 2.585 9 F HA 0.366 4.823 4.527 -0.117 0.000 0.319 9 F C -2.579 173.005 175.800 -0.360 0.000 1.165 9 F CA -1.541 56.179 58.000 -0.466 0.000 0.949 9 F CB 3.944 42.326 39.000 -1.029 0.000 1.218 9 F HN 0.294 8.385 8.300 -0.348 0.000 0.453 10 S N 7.140 122.914 115.700 0.124 0.000 2.498 10 S HA 0.247 4.560 4.470 -0.261 0.000 0.317 10 S C -0.128 174.325 174.600 -0.245 0.000 1.090 10 S CA -1.890 56.230 58.200 -0.134 0.000 1.089 10 S CB 0.636 63.826 63.200 -0.017 0.000 0.997 10 S HN 0.088 8.706 8.310 0.513 0.000 0.470 11 A N 9.716 132.277 122.820 -0.431 0.000 2.561 11 A HA -0.116 3.872 4.320 -0.554 0.000 0.234 11 A C -0.811 176.692 177.584 -0.134 0.000 1.055 11 A CA 1.009 52.827 52.037 -0.365 0.000 0.756 11 A CB 0.205 19.034 19.000 -0.284 0.000 0.986 11 A HN 0.437 8.339 8.150 -0.414 0.000 0.505 12 T N 3.366 117.878 114.554 -0.070 0.000 3.499 12 T HA 0.053 4.390 4.350 -0.021 0.000 0.227 12 T C 0.806 175.487 174.700 -0.033 0.000 0.946 12 T CA 0.680 62.769 62.100 -0.020 0.000 1.368 12 T CB 0.441 69.325 68.868 0.026 0.000 1.227 12 T HN 0.455 8.648 8.240 -0.078 0.000 0.398 13 A N 1.260 124.060 122.820 -0.032 0.000 2.256 13 A HA 0.182 4.478 4.320 -0.039 0.000 0.318 13 A C -1.219 176.333 177.584 -0.055 0.000 1.103 13 A CA -0.591 51.420 52.037 -0.043 0.000 0.860 13 A CB 0.882 19.854 19.000 -0.046 0.000 1.182 13 A HN -0.314 7.824 8.150 -0.019 0.000 0.501 14 D N -1.716 118.651 120.400 -0.055 0.000 3.417 14 D HA -0.321 4.289 4.640 -0.050 0.000 0.163 14 D C -0.442 175.829 176.300 -0.049 0.000 1.070 14 D CA 1.710 55.676 54.000 -0.056 0.000 1.047 14 D CB 0.070 40.826 40.800 -0.074 0.000 0.514 14 D HN -0.018 8.321 8.370 -0.051 0.000 0.532 15 D N 3.116 123.491 120.400 -0.042 0.000 2.432 15 D HA 0.234 4.848 4.640 -0.044 0.000 0.265 15 D C -1.626 174.655 176.300 -0.031 0.000 1.160 15 D CA -0.444 53.536 54.000 -0.034 0.000 0.911 15 D CB 0.287 41.077 40.800 -0.017 0.000 1.052 15 D HN 0.155 8.499 8.370 -0.043 0.000 0.508 16 E N 2.254 122.411 120.200 -0.072 0.000 2.280 16 E HA 0.376 4.836 4.350 -0.040 -0.134 0.261 16 E C -0.747 175.774 176.600 -0.133 0.000 1.088 16 E CA -1.152 55.178 56.400 -0.116 0.000 0.915 16 E CB 2.274 31.823 29.700 -0.251 0.000 1.141 16 E HN -0.097 8.211 8.360 -0.087 0.000 0.433 17 L N 1.120 122.265 121.223 -0.130 0.000 2.365 17 L HA 0.310 4.624 4.340 -0.044 0.000 0.273 17 L C -1.217 175.602 176.870 -0.085 0.000 1.000 17 L CA -1.008 53.817 54.840 -0.025 0.000 0.819 17 L CB 2.152 44.291 42.059 0.132 0.000 1.284 17 L HN 0.204 8.357 8.230 -0.128 0.000 0.418 18 S N 1.008 116.665 115.700 -0.070 0.000 2.616 18 S HA 0.839 5.253 4.470 -0.445 -0.211 0.277 18 S C -0.457 174.215 174.600 0.119 0.000 1.234 18 S CA -1.029 57.077 58.200 -0.156 0.000 1.028 18 S CB 1.712 64.839 63.200 -0.121 0.000 0.988 18 S HN 0.123 8.415 8.310 -0.031 0.000 0.522 19 F N -3.771 116.254 119.950 0.125 0.000 2.741 19 F HA 0.276 4.855 4.527 0.087 0.000 0.311 19 F C -2.350 173.535 175.800 0.143 0.000 1.149 19 F CA -1.241 56.838 58.000 0.132 0.000 0.930 19 F CB 1.536 40.632 39.000 0.160 0.000 1.312 19 F HN -0.209 7.820 8.300 -0.452 0.000 0.450 20 R N -2.245 118.448 120.500 0.320 0.000 2.888 20 R HA 0.283 4.715 4.340 0.154 0.000 0.266 20 R C -1.199 175.199 176.300 0.163 0.000 1.020 20 R CA -2.379 53.830 56.100 0.182 0.000 0.963 20 R CB 3.345 33.701 30.300 0.093 0.000 1.197 20 R HN 0.394 8.861 8.270 0.329 0.000 0.481 21 K N 1.202 121.636 120.400 0.057 0.000 2.511 21 K HA -0.500 4.046 4.320 0.013 -0.219 0.280 21 K C 1.421 178.028 176.600 0.011 0.000 1.008 21 K CA 2.191 58.473 56.287 -0.009 0.000 1.050 21 K CB -0.233 32.189 32.500 -0.130 0.000 0.889 21 K HN 0.161 8.422 8.250 0.019 0.000 0.484 22 G N 6.620 115.428 108.800 0.013 0.000 2.217 22 G HA2 -0.482 3.481 3.960 0.004 0.000 0.246 22 G HA3 -0.482 3.483 3.960 0.007 0.000 0.246 22 G C -0.855 174.062 174.900 0.027 0.000 0.990 22 G CA -0.251 44.856 45.100 0.012 0.000 0.627 22 G HN 0.682 8.979 8.290 0.010 0.000 0.522 23 Q N -0.207 119.624 119.800 0.052 0.000 2.368 23 Q HA 0.146 4.514 4.340 0.047 0.000 0.237 23 Q C -0.967 175.049 176.000 0.027 0.000 0.987 23 Q CA -0.442 55.395 55.803 0.056 0.000 0.896 23 Q CB 2.320 31.123 28.738 0.109 0.000 1.241 23 Q HN -0.447 7.797 8.270 0.074 0.071 0.485 24 I N 2.590 123.172 120.570 0.020 0.000 2.328 24 I HA 0.222 4.516 4.170 -0.006 -0.128 0.287 24 I C -1.772 174.342 176.117 -0.006 0.000 1.012 24 I CA -1.392 59.910 61.300 0.003 0.000 1.195 24 I CB 0.813 38.819 38.000 0.009 0.000 1.350 24 I HN 0.312 8.540 8.210 0.030 0.000 0.464 25 L N 9.643 130.843 121.223 -0.038 0.000 2.307 25 L HA 0.184 4.510 4.340 -0.023 0.000 0.282 25 L C -1.542 175.319 176.870 -0.015 0.000 1.051 25 L CA -0.969 53.843 54.840 -0.047 0.000 0.804 25 L CB 2.601 44.575 42.059 -0.142 0.000 1.197 25 L HN 0.158 8.261 8.230 -0.052 0.096 0.431 26 K N 4.133 124.535 120.400 0.004 0.000 2.201 26 K HA 0.160 4.492 4.320 0.020 0.000 0.278 26 K C -1.540 175.081 176.600 0.034 0.000 1.027 26 K CA -1.417 54.881 56.287 0.018 0.000 0.909 26 K CB 1.252 33.761 32.500 0.016 0.000 1.062 26 K HN -0.233 8.020 8.250 0.006 0.000 0.465 27 I N 4.863 125.465 120.570 0.055 0.000 2.297 27 I HA 0.023 4.263 4.170 0.118 0.000 0.291 27 I C -0.231 175.916 176.117 0.050 0.000 1.033 27 I CA 0.359 61.720 61.300 0.101 0.000 1.253 27 I CB 0.564 38.666 38.000 0.169 0.000 1.396 27 I HN 0.627 8.770 8.210 0.047 0.096 0.476 28 L N 6.857 128.069 121.223 -0.018 0.000 3.449 28 L HA 0.250 4.570 4.340 -0.033 0.000 0.347 28 L C -1.427 175.359 176.870 -0.140 0.000 1.333 28 L CA -0.529 54.279 54.840 -0.053 0.000 0.905 28 L CB -0.092 41.950 42.059 -0.027 0.000 1.348 28 L HN -0.158 8.049 8.230 -0.040 0.000 0.611 29 N N -0.629 117.883 118.700 -0.313 0.000 2.379 29 N HA -0.026 4.553 4.740 -0.267 0.000 0.284 29 N C -0.527 174.790 175.510 -0.322 0.000 1.330 29 N CA -0.322 52.466 53.050 -0.437 0.000 0.933 29 N CB 1.134 39.082 38.487 -0.899 0.000 1.078 29 N HN -0.207 7.953 8.380 -0.365 0.000 0.490 30 M N -0.552 118.849 119.600 -0.332 0.000 2.319 30 M HA 0.119 4.527 4.480 -0.120 0.000 0.215 30 M C -0.624 175.606 176.300 -0.116 0.000 0.664 30 M CA 0.030 55.230 55.300 -0.168 0.000 1.851 30 M CB 0.030 32.563 32.600 -0.111 0.000 1.122 30 M HN -0.124 7.906 8.290 -0.435 0.000 0.902 31 E N 0.336 120.500 120.200 -0.061 0.000 2.830 31 E HA 0.215 4.589 4.350 0.040 0.000 0.225 31 E C -0.706 175.881 176.600 -0.022 0.000 1.109 31 E CA -0.525 55.870 56.400 -0.008 0.000 1.392 31 E CB -0.563 29.134 29.700 -0.006 0.000 1.349 31 E HN 0.014 8.334 8.360 -0.065 0.000 0.433 32 D N -0.319 120.047 120.400 -0.057 0.000 2.097 32 D HA -0.153 4.401 4.640 -0.143 0.000 0.197 32 D C -0.336 175.903 176.300 -0.103 0.000 0.984 32 D CA 1.487 55.398 54.000 -0.149 0.000 0.826 32 D CB 0.066 40.624 40.800 -0.403 0.000 0.973 32 D HN 0.195 8.469 8.370 -0.066 0.056 0.460 33 D N -3.733 116.668 120.400 0.002 0.000 2.990 33 D HA -0.204 4.355 4.640 -0.135 0.000 0.245 33 D C -1.182 175.017 176.300 -0.167 0.000 1.120 33 D CA 1.341 55.287 54.000 -0.090 0.000 0.838 33 D CB -0.456 40.306 40.800 -0.063 0.000 1.000 33 D HN 0.244 8.754 8.370 0.232 0.000 0.420 34 S N -1.791 113.760 115.700 -0.248 0.000 3.211 34 S HA 0.201 4.586 4.470 -0.142 0.000 0.320 34 S C -0.693 173.795 174.600 -0.185 0.000 1.225 34 S CA -0.709 57.359 58.200 -0.220 0.000 1.044 34 S CB 1.363 64.403 63.200 -0.267 0.000 1.410 34 S HN -0.406 7.742 8.310 -0.270 0.000 0.640 35 N N 1.294 119.962 118.700 -0.054 0.000 2.354 35 N HA 0.127 4.881 4.740 0.023 0.000 0.179 35 N C -0.879 174.754 175.510 0.204 0.000 1.021 35 N CA 1.250 54.353 53.050 0.088 0.000 0.887 35 N CB 0.608 39.202 38.487 0.179 0.000 0.974 35 N HN -0.050 8.322 8.380 -0.014 0.000 0.437 36 W N -2.960 118.407 121.300 0.112 0.000 2.429 36 W HA 0.633 5.546 4.660 0.160 -0.157 0.314 36 W C -1.613 175.074 176.519 0.279 0.000 1.062 36 W CA -2.875 54.566 57.345 0.160 0.000 1.211 36 W CB -0.016 29.515 29.460 0.117 0.000 1.305 36 W HN -0.698 7.326 8.180 -0.260 0.000 0.476 37 Y N 2.002 122.388 120.300 0.142 0.000 2.605 37 Y HA 0.257 4.764 4.550 -0.071 0.000 0.343 37 Y C -1.610 174.349 175.900 0.098 0.000 1.036 37 Y CA -1.997 56.120 58.100 0.029 0.000 1.065 37 Y CB 5.262 43.712 38.460 -0.016 0.000 1.288 37 Y HN 0.619 9.154 8.280 0.425 0.000 0.481 38 R N 0.795 121.224 120.500 -0.119 0.000 2.346 38 R HA 0.945 5.587 4.340 0.053 -0.270 0.311 38 R C -1.468 174.816 176.300 -0.027 0.000 0.983 38 R CA -1.463 54.608 56.100 -0.048 0.000 0.880 38 R CB 2.051 32.291 30.300 -0.100 0.000 1.100 38 R HN 0.371 8.404 8.270 -0.558 -0.098 0.453 39 A N 4.239 127.077 122.820 0.030 0.000 2.485 39 A HA 1.174 5.711 4.320 0.021 -0.204 0.292 39 A C -2.339 175.259 177.584 0.023 0.000 1.147 39 A CA -2.321 49.735 52.037 0.032 0.000 0.750 39 A CB 4.502 23.530 19.000 0.046 0.000 1.331 39 A HN 0.944 9.004 8.150 0.050 0.120 0.419 40 E N -0.541 119.671 120.200 0.019 0.000 2.256 40 E HA 1.045 5.581 4.350 0.021 -0.174 0.268 40 E C -1.564 175.049 176.600 0.021 0.000 0.877 40 E CA -1.253 55.158 56.400 0.018 0.000 0.757 40 E CB 3.389 33.095 29.700 0.010 0.000 1.183 40 E HN -0.133 8.238 8.360 0.018 0.000 0.418 41 L N 4.651 125.890 121.223 0.026 0.000 2.493 41 L HA 0.457 4.812 4.340 0.024 0.000 0.265 41 L C -0.107 176.779 176.870 0.027 0.000 0.954 41 L CA -0.079 54.779 54.840 0.030 0.000 0.844 41 L CB 2.635 44.720 42.059 0.044 0.000 1.302 41 L HN 1.131 9.256 8.230 0.027 0.121 0.405 42 D N 4.300 124.714 120.400 0.023 0.000 2.792 42 D HA -0.329 4.321 4.640 0.017 0.000 0.231 42 D C 0.469 176.778 176.300 0.016 0.000 1.160 42 D CA 1.235 55.246 54.000 0.019 0.000 0.697 42 D CB -0.602 40.212 40.800 0.022 0.000 1.070 42 D HN 0.782 9.165 8.370 0.022 0.000 0.426 43 G N -6.418 102.390 108.800 0.014 0.000 2.143 43 G HA2 -0.431 3.535 3.960 0.009 0.000 0.249 43 G HA3 -0.431 3.535 3.960 0.010 0.000 0.249 43 G C -1.221 173.686 174.900 0.011 0.000 0.981 43 G CA -0.171 44.935 45.100 0.011 0.000 0.665 43 G HN -0.063 8.212 8.290 0.015 0.023 0.528 44 K N 0.518 120.927 120.400 0.015 0.000 2.259 44 K HA 0.332 4.660 4.320 0.012 0.000 0.252 44 K C -1.572 175.040 176.600 0.019 0.000 0.936 44 K CA -1.170 55.127 56.287 0.016 0.000 0.810 44 K CB 2.486 34.997 32.500 0.019 0.000 1.143 44 K HN -0.054 8.018 8.250 0.018 0.189 0.427 45 E N 1.640 121.850 120.200 0.016 0.000 2.259 45 E HA 1.011 5.613 4.350 0.021 -0.240 0.257 45 E C -0.249 176.366 176.600 0.025 0.000 0.998 45 E CA -2.039 54.372 56.400 0.018 0.000 0.866 45 E CB 2.896 32.602 29.700 0.009 0.000 1.220 45 E HN 0.244 8.611 8.360 0.013 0.000 0.415 46 G N -2.682 106.139 108.800 0.034 0.000 2.315 46 G HA2 0.191 4.173 3.960 0.038 0.000 0.294 46 G HA3 0.191 4.179 3.960 0.047 0.000 0.294 46 G C -3.020 171.927 174.900 0.078 0.000 1.300 46 G CA 0.030 45.158 45.100 0.047 0.000 0.843 46 G HN 0.101 8.410 8.290 0.031 0.000 0.527 47 L N 0.332 121.615 121.223 0.100 0.000 2.329 47 L HA 1.090 5.818 4.340 0.185 -0.276 0.279 47 L C -1.326 175.674 176.870 0.216 0.000 1.014 47 L CA -1.373 53.570 54.840 0.172 0.000 0.814 47 L CB 3.713 45.886 42.059 0.191 0.000 1.257 47 L HN -0.430 7.842 8.230 0.070 0.000 0.424 48 I N -5.481 115.269 120.570 0.300 0.000 3.191 48 I HA 0.685 5.179 4.170 0.540 0.000 0.313 48 I C -3.011 173.355 176.117 0.416 0.000 1.193 48 I CA -3.834 57.724 61.300 0.430 0.000 0.968 48 I CB 2.430 40.626 38.000 0.328 0.000 1.262 48 I HN 1.049 9.331 8.210 0.298 0.106 0.456 49 P HA 0.661 5.443 4.420 0.199 -0.243 0.293 49 P C 0.394 177.797 177.300 0.171 0.000 1.300 49 P CA -1.646 61.572 63.100 0.198 0.000 0.792 49 P CB 0.382 31.979 31.700 -0.172 0.000 0.925 50 S N 4.943 120.696 115.700 0.089 0.000 2.402 50 S HA -0.426 4.032 4.470 -0.020 0.000 0.233 50 S C 1.583 176.206 174.600 0.039 0.000 1.030 50 S CA 3.150 61.349 58.200 -0.002 0.000 1.003 50 S CB -0.127 62.998 63.200 -0.125 0.000 0.813 50 S HN 0.181 8.544 8.310 0.089 0.000 0.477 51 N N -1.209 117.550 118.700 0.098 0.000 2.494 51 N HA -0.186 4.597 4.740 0.071 0.000 0.182 51 N C 0.457 176.128 175.510 0.268 0.000 1.076 51 N CA 1.162 54.296 53.050 0.140 0.000 0.908 51 N CB -0.542 38.028 38.487 0.138 0.000 0.967 51 N HN 0.364 8.774 8.380 0.089 0.023 0.449 52 Y N -4.720 115.617 120.300 0.060 0.000 2.466 52 Y HA -0.030 4.613 4.550 0.156 0.000 0.272 52 Y C -1.096 174.823 175.900 0.030 0.000 1.169 52 Y CA -0.762 57.427 58.100 0.149 0.000 1.285 52 Y CB 0.604 39.308 38.460 0.406 0.000 1.078 52 Y HN -0.317 7.991 8.280 0.373 0.195 0.523 53 I N -5.681 114.940 120.570 0.084 0.000 2.382 53 I HA 0.578 4.861 4.170 -0.075 -0.158 0.286 53 I C -0.923 175.188 176.117 -0.009 0.000 1.002 53 I CA -1.684 59.600 61.300 -0.027 0.000 1.135 53 I CB 1.407 39.370 38.000 -0.061 0.000 1.288 53 I HN -0.915 7.298 8.210 0.111 0.064 0.448 54 E N 6.227 126.421 120.200 -0.011 0.000 3.099 54 E HA 0.144 4.491 4.350 -0.005 0.000 0.259 54 E C -1.264 175.330 176.600 -0.010 0.000 1.274 54 E CA -1.507 54.889 56.400 -0.006 0.000 1.111 54 E CB 3.085 32.785 29.700 0.001 0.000 1.327 54 E HN 0.877 9.115 8.360 -0.019 0.111 0.652 55 M N -0.778 118.819 119.600 -0.005 0.000 2.530 55 M HA 0.260 4.741 4.480 0.002 0.000 0.307 55 M C -1.829 174.477 176.300 0.010 0.000 1.161 55 M CA -0.178 55.122 55.300 0.000 0.000 0.903 55 M CB 2.025 34.621 32.600 -0.007 0.000 1.711 55 M HN 0.152 8.440 8.290 -0.003 0.000 0.451 56 K N 2.602 123.016 120.400 0.023 0.000 2.507 56 K HA 0.164 4.499 4.320 0.026 0.000 0.284 56 K C -1.495 175.136 176.600 0.052 0.000 1.038 56 K CA -1.058 55.246 56.287 0.029 0.000 0.903 56 K CB 1.612 34.123 32.500 0.018 0.000 1.531 56 K HN 0.121 8.387 8.250 0.028 0.000 0.430 57 N N -1.514 117.212 118.700 0.044 0.000 6.260 57 N HA -0.324 4.430 4.740 0.025 0.000 0.382 57 N C -0.329 175.249 175.510 0.113 0.000 0.928 57 N CA 0.838 53.916 53.050 0.048 0.000 1.195 57 N CB -0.301 38.205 38.487 0.031 0.000 0.819 57 N HN 0.185 8.584 8.380 0.030 0.000 0.400 58 H N -0.499 118.570 119.070 -0.002 0.000 1.452 58 H HA -0.373 4.182 4.556 -0.002 0.000 0.090 58 H C -0.214 175.112 175.328 -0.003 0.000 0.615 58 H CA 1.483 57.530 56.048 -0.002 0.000 1.901 58 H CB 0.061 29.821 29.762 -0.003 0.000 2.257 58 H HN 0.184 8.447 8.280 -0.028 0.000 0.961 59 D N 0.000 120.520 120.400 0.199 0.000 0.000 59 D HA 0.000 4.676 4.640 0.059 0.000 0.000 59 D CA 0.000 54.055 54.000 0.092 0.000 0.000 59 D CB 0.000 40.834 40.800 0.057 0.000 0.000 59 D HN 0.000 8.505 8.370 0.224 0.000 0.000