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 2a37_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 4.443 4.480 -0.062 0.000 0.227 1 M C 0.000 176.268 176.300 -0.054 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.051 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 2 E N -0.275 119.893 120.200 -0.053 0.000 2.256 2 E HA 0.504 4.818 4.350 -0.060 0.000 0.267 2 E C -2.244 174.320 176.600 -0.060 0.000 0.892 2 E CA -1.366 54.998 56.400 -0.060 0.000 0.775 2 E CB 4.516 34.174 29.700 -0.071 0.000 1.207 2 E HN -0.040 8.664 8.360 -0.047 -0.372 0.420 3 A N 2.146 124.922 122.820 -0.072 0.000 2.594 3 A HA 0.624 4.998 4.320 -0.060 -0.090 0.291 3 A C -3.016 174.502 177.584 -0.111 0.000 1.105 3 A CA -1.540 50.450 52.037 -0.079 0.000 0.694 3 A CB 4.370 23.326 19.000 -0.073 0.000 1.291 3 A HN 0.518 8.623 8.150 -0.076 0.000 0.410 4 I N -0.945 119.557 120.570 -0.115 0.000 2.545 4 I HA 0.815 5.105 4.170 -0.150 -0.210 0.292 4 I C -2.256 173.755 176.117 -0.178 0.000 1.040 4 I CA -2.946 58.273 61.300 -0.134 0.000 1.068 4 I CB 4.825 42.775 38.000 -0.083 0.000 1.251 4 I HN -0.216 7.941 8.210 -0.089 0.000 0.424 5 A N 8.133 130.812 122.820 -0.235 0.000 2.451 5 A HA 0.074 4.336 4.320 -0.296 -0.120 0.266 5 A C -0.480 177.055 177.584 -0.081 0.000 1.119 5 A CA -0.075 51.834 52.037 -0.213 0.000 0.786 5 A CB 0.638 19.549 19.000 -0.148 0.000 1.061 5 A HN 0.293 8.314 8.150 -0.215 0.000 0.503 6 K N 5.605 125.965 120.400 -0.067 0.000 2.361 6 K HA -0.064 4.115 4.320 -0.235 0.000 0.196 6 K C -0.580 175.669 176.600 -0.584 0.000 1.039 6 K CA 0.476 56.601 56.287 -0.270 0.000 1.001 6 K CB 0.556 32.907 32.500 -0.249 0.000 0.795 6 K HN 0.084 8.344 8.250 0.017 0.000 0.495 7 H N -3.507 115.658 119.070 0.159 0.000 2.918 7 H HA 0.164 4.752 4.556 0.053 0.000 0.303 7 H C -2.062 173.205 175.328 -0.102 0.000 1.380 7 H CA -1.344 54.731 56.048 0.045 0.000 1.134 7 H CB 2.970 32.820 29.762 0.148 0.000 1.842 7 H HN -0.736 7.596 8.280 0.163 0.047 0.533 8 D N -0.145 120.181 120.400 -0.124 0.000 2.302 8 D HA 0.013 4.762 4.640 -0.037 -0.131 0.248 8 D C -0.998 174.965 176.300 -0.561 0.000 1.094 8 D CA 0.116 53.996 54.000 -0.201 0.000 0.897 8 D CB 1.092 41.831 40.800 -0.102 0.000 1.200 8 D HN -0.001 8.364 8.370 -0.008 0.000 0.429 9 F N 6.436 125.984 119.950 -0.670 0.000 2.574 9 F HA 0.394 4.599 4.527 -0.536 0.000 0.313 9 F C -2.643 172.893 175.800 -0.441 0.000 1.130 9 F CA -1.377 56.190 58.000 -0.720 0.000 0.936 9 F CB 3.843 42.087 39.000 -1.259 0.000 1.219 9 F HN 0.785 8.872 8.300 -0.355 0.000 0.445 10 S N 5.899 121.161 115.700 -0.729 0.000 2.502 10 S HA 0.209 4.042 4.470 -1.062 0.000 0.304 10 S C -0.906 173.264 174.600 -0.717 0.000 1.097 10 S CA -1.810 55.897 58.200 -0.822 0.000 1.045 10 S CB 1.669 64.677 63.200 -0.320 0.000 1.019 10 S HN 0.073 8.349 8.310 -0.057 0.000 0.481 11 A N 5.046 127.409 122.820 -0.762 0.000 2.565 11 A HA -0.145 4.367 4.320 0.156 -0.098 0.237 11 A C -0.351 177.208 177.584 -0.041 0.000 1.053 11 A CA 1.044 52.961 52.037 -0.201 0.000 0.755 11 A CB 0.055 18.950 19.000 -0.175 0.000 0.980 11 A HN 0.465 8.109 8.150 -0.843 0.000 0.506 12 T N 2.919 117.489 114.554 0.027 0.000 3.085 12 T HA 0.052 4.404 4.350 0.003 0.000 0.264 12 T C -1.074 173.560 174.700 -0.110 0.000 1.019 12 T CA 0.424 62.518 62.100 -0.010 0.000 0.910 12 T CB 0.573 69.500 68.868 0.099 0.000 1.059 12 T HN 0.534 9.251 8.240 0.065 -0.437 0.542 13 A N 0.287 123.015 122.820 -0.154 0.000 2.602 13 A HA 0.255 4.502 4.320 -0.121 0.000 0.290 13 A C -0.890 176.624 177.584 -0.116 0.000 1.114 13 A CA -0.813 51.126 52.037 -0.163 0.000 0.683 13 A CB 1.877 20.709 19.000 -0.281 0.000 1.281 13 A HN -0.759 7.319 8.150 -0.131 -0.006 0.416 14 D N -2.024 118.320 120.400 -0.093 0.000 2.178 14 D HA -0.144 4.460 4.640 -0.060 0.000 0.202 14 D C 0.197 176.462 176.300 -0.058 0.000 0.974 14 D CA 2.155 56.116 54.000 -0.065 0.000 0.841 14 D CB 0.118 40.888 40.800 -0.050 0.000 0.953 14 D HN 0.345 8.659 8.370 -0.093 0.000 0.478 15 D N -1.475 118.881 120.400 -0.072 0.000 2.395 15 D HA 0.042 4.665 4.640 -0.028 0.000 0.226 15 D C -1.174 175.105 176.300 -0.036 0.000 1.146 15 D CA 0.242 54.212 54.000 -0.049 0.000 0.830 15 D CB 0.051 40.820 40.800 -0.051 0.000 0.958 15 D HN 0.136 8.428 8.370 -0.098 0.020 0.501 16 E N -0.804 119.373 120.200 -0.038 0.000 2.243 16 E HA 0.133 4.695 4.350 0.067 -0.172 0.260 16 E C -1.028 175.616 176.600 0.073 0.000 0.985 16 E CA -0.987 55.434 56.400 0.035 0.000 0.858 16 E CB 2.535 32.239 29.700 0.007 0.000 1.210 16 E HN -0.871 7.356 8.360 -0.059 0.098 0.411 17 L N 1.343 122.688 121.223 0.204 0.000 2.535 17 L HA 0.301 4.654 4.340 0.022 0.000 0.259 17 L C -2.211 174.583 176.870 -0.126 0.000 1.263 17 L CA -0.968 53.946 54.840 0.124 0.000 1.282 17 L CB 3.154 45.354 42.059 0.235 0.000 1.901 17 L HN 0.882 9.233 8.230 0.385 0.110 0.572 18 S N -3.460 112.148 115.700 -0.153 0.000 2.565 18 S HA 0.380 3.973 4.470 -1.614 -0.091 0.269 18 S C -1.521 173.029 174.600 -0.083 0.000 1.153 18 S CA -0.702 57.135 58.200 -0.606 0.000 0.835 18 S CB 2.745 65.611 63.200 -0.557 0.000 1.122 18 S HN -0.319 8.023 8.310 0.054 0.000 0.462 19 F N -3.668 116.304 119.950 0.037 0.000 2.741 19 F HA 0.449 4.994 4.527 0.031 0.000 0.311 19 F C -3.054 172.767 175.800 0.034 0.000 1.149 19 F CA -0.893 57.155 58.000 0.081 0.000 0.930 19 F CB 1.767 40.866 39.000 0.165 0.000 1.312 19 F HN 0.398 8.289 8.300 -0.682 0.000 0.450 20 R N -0.327 120.388 120.500 0.358 0.000 2.832 20 R HA 0.297 4.731 4.340 0.157 0.000 0.271 20 R C -0.809 175.606 176.300 0.192 0.000 0.996 20 R CA -2.411 53.812 56.100 0.204 0.000 0.977 20 R CB 4.114 34.468 30.300 0.090 0.000 1.168 20 R HN 0.188 8.650 8.270 0.320 0.000 0.482 21 K N 3.425 123.897 120.400 0.120 0.000 2.484 21 K HA -0.466 3.987 4.320 0.046 -0.105 0.280 21 K C 0.800 177.414 176.600 0.023 0.000 1.013 21 K CA 1.546 57.865 56.287 0.054 0.000 1.029 21 K CB -0.871 31.647 32.500 0.030 0.000 0.902 21 K HN 0.348 8.658 8.250 0.100 0.000 0.481 22 G N 5.263 114.057 108.800 -0.010 0.000 2.213 22 G HA2 -0.458 3.486 3.960 -0.028 0.000 0.236 22 G HA3 -0.458 3.499 3.960 -0.005 0.000 0.236 22 G C -0.502 174.387 174.900 -0.018 0.000 0.991 22 G CA -0.093 44.998 45.100 -0.016 0.000 0.629 22 G HN 0.512 8.784 8.290 -0.030 0.000 0.517 23 Q N 1.374 121.167 119.800 -0.011 0.000 2.312 23 Q HA 0.138 4.473 4.340 -0.008 0.000 0.236 23 Q C -0.926 175.038 176.000 -0.059 0.000 0.965 23 Q CA -0.372 55.423 55.803 -0.014 0.000 0.894 23 Q CB 1.440 30.196 28.738 0.030 0.000 1.225 23 Q HN -0.529 7.670 8.270 0.009 0.076 0.478 24 I N 2.916 123.457 120.570 -0.048 0.000 2.330 24 I HA 0.275 4.576 4.170 -0.091 -0.186 0.286 24 I C -0.344 175.737 176.117 -0.060 0.000 1.025 24 I CA -1.159 60.101 61.300 -0.066 0.000 1.197 24 I CB -0.016 37.951 38.000 -0.055 0.000 1.358 24 I HN 0.075 8.269 8.210 -0.026 0.000 0.467 25 L N 4.712 125.878 121.223 -0.096 0.000 2.325 25 L HA 0.475 4.805 4.340 -0.018 0.000 0.279 25 L C -1.510 175.331 176.870 -0.048 0.000 1.054 25 L CA -1.238 53.564 54.840 -0.063 0.000 0.804 25 L CB 1.251 43.239 42.059 -0.120 0.000 1.200 25 L HN 0.105 8.250 8.230 -0.142 0.000 0.436 26 K N 2.892 123.281 120.400 -0.018 0.000 2.248 26 K HA 0.251 4.548 4.320 -0.037 0.000 0.281 26 K C -0.667 175.921 176.600 -0.020 0.000 1.054 26 K CA -0.966 55.307 56.287 -0.022 0.000 0.903 26 K CB 1.172 33.665 32.500 -0.012 0.000 1.077 26 K HN -0.305 7.947 8.250 0.003 0.000 0.474 27 I N 5.944 126.488 120.570 -0.044 0.000 2.441 27 I HA -0.060 4.079 4.170 -0.052 0.000 0.287 27 I C -0.416 175.669 176.117 -0.053 0.000 1.049 27 I CA -1.219 60.042 61.300 -0.064 0.000 1.381 27 I CB -1.415 36.516 38.000 -0.115 0.000 1.409 27 I HN -0.008 8.172 8.210 -0.051 0.000 0.523 28 L N 5.040 126.236 121.223 -0.046 0.000 2.713 28 L HA 0.248 4.568 4.340 -0.033 0.000 0.223 28 L C -0.270 176.576 176.870 -0.040 0.000 1.040 28 L CA 0.613 55.434 54.840 -0.032 0.000 0.894 28 L CB 1.532 43.587 42.059 -0.007 0.000 1.361 28 L HN 0.063 8.266 8.230 -0.045 0.000 0.490 29 N N -1.130 117.544 118.700 -0.044 0.000 2.455 29 N HA 0.116 4.824 4.740 -0.054 0.000 0.285 29 N C -0.913 174.557 175.510 -0.067 0.000 1.080 29 N CA 0.120 53.146 53.050 -0.041 0.000 0.932 29 N CB 2.076 40.565 38.487 0.003 0.000 1.610 29 N HN -0.659 7.699 8.380 -0.037 0.000 0.493 30 M N 1.364 120.887 119.600 -0.128 0.000 2.494 30 M HA 0.132 4.432 4.480 -0.300 0.000 0.232 30 M C 0.330 176.715 176.300 0.142 0.000 1.137 30 M CA -0.052 55.131 55.300 -0.195 0.000 1.012 30 M CB -0.379 31.934 32.600 -0.479 0.000 1.567 30 M HN 0.413 8.635 8.290 -0.112 0.000 0.486 31 E N 0.928 121.189 120.200 0.103 0.000 2.917 31 E HA -0.383 4.076 4.350 0.100 -0.049 0.286 31 E C -1.229 175.431 176.600 0.100 0.000 1.372 31 E CA 1.948 58.425 56.400 0.128 0.000 1.598 31 E CB -1.325 28.496 29.700 0.201 0.000 1.937 31 E HN 0.052 8.698 8.360 0.051 -0.255 0.554 32 D N 2.632 123.099 120.400 0.111 0.000 2.340 32 D HA 0.142 4.821 4.640 0.065 0.000 0.217 32 D C -0.603 175.748 176.300 0.085 0.000 1.081 32 D CA 0.098 54.147 54.000 0.081 0.000 0.842 32 D CB 0.494 41.334 40.800 0.066 0.000 0.934 32 D HN 0.153 8.605 8.370 0.135 0.000 0.511 33 D N -2.023 118.456 120.400 0.132 0.000 3.360 33 D HA -0.243 4.542 4.640 0.241 0.000 0.253 33 D C -1.398 174.949 176.300 0.079 0.000 1.039 33 D CA 1.545 55.629 54.000 0.141 0.000 0.980 33 D CB -0.983 39.867 40.800 0.084 0.000 0.986 33 D HN -0.434 7.974 8.370 0.175 0.067 0.422 34 S N -0.759 114.978 115.700 0.061 0.000 3.888 34 S HA 0.281 4.707 4.470 -0.075 0.000 0.307 34 S C -0.221 174.235 174.600 -0.239 0.000 1.122 34 S CA -0.571 57.589 58.200 -0.065 0.000 1.197 34 S CB 0.810 63.993 63.200 -0.029 0.000 1.533 34 S HN -0.071 8.328 8.310 0.149 0.000 0.696 35 N N 1.274 119.764 118.700 -0.351 0.000 2.354 35 N HA 0.002 4.389 4.740 -0.589 0.000 0.179 35 N C -0.721 174.329 175.510 -0.766 0.000 1.021 35 N CA 1.326 53.983 53.050 -0.654 0.000 0.887 35 N CB 0.823 38.806 38.487 -0.838 0.000 0.974 35 N HN -0.081 8.137 8.380 -0.270 0.000 0.437 36 W N -2.991 118.240 121.300 -0.115 0.000 2.478 36 W HA 0.268 5.012 4.660 -0.104 -0.146 0.318 36 W C -0.790 175.785 176.519 0.094 0.000 1.062 36 W CA -1.255 56.061 57.345 -0.049 0.000 1.210 36 W CB 1.735 31.202 29.460 0.011 0.000 1.325 36 W HN -0.646 7.461 8.180 -0.122 0.000 0.496 37 Y N 0.851 121.307 120.300 0.260 0.000 2.631 37 Y HA 0.258 4.884 4.550 0.127 0.000 0.328 37 Y C -0.675 175.319 175.900 0.157 0.000 1.118 37 Y CA -2.792 55.401 58.100 0.155 0.000 1.206 37 Y CB 4.629 43.151 38.460 0.103 0.000 1.337 37 Y HN 1.017 9.443 8.280 0.426 0.110 0.515 38 R N -0.770 119.877 120.500 0.245 0.000 2.502 38 R HA 0.366 4.965 4.340 0.195 -0.142 0.300 38 R C -2.314 174.046 176.300 0.100 0.000 0.984 38 R CA -0.867 55.328 56.100 0.158 0.000 0.882 38 R CB 3.381 33.745 30.300 0.107 0.000 1.180 38 R HN 0.266 8.624 8.270 0.147 0.000 0.444 39 A N 4.308 127.206 122.820 0.129 0.000 2.524 39 A HA 0.898 5.340 4.320 0.045 -0.095 0.286 39 A C -2.774 174.864 177.584 0.090 0.000 1.203 39 A CA -2.009 50.082 52.037 0.091 0.000 0.736 39 A CB 4.376 23.438 19.000 0.103 0.000 1.322 39 A HN 0.609 8.861 8.150 0.170 0.000 0.424 40 E N -1.117 119.121 120.200 0.063 0.000 2.199 40 E HA 1.027 5.665 4.350 0.065 -0.249 0.265 40 E C -2.017 174.618 176.600 0.058 0.000 0.882 40 E CA -1.913 54.520 56.400 0.055 0.000 0.759 40 E CB 4.120 33.838 29.700 0.031 0.000 1.148 40 E HN 0.311 8.586 8.360 0.045 0.111 0.412 41 L N 5.723 126.986 121.223 0.067 0.000 2.470 41 L HA 0.477 4.846 4.340 0.050 0.000 0.268 41 L C -1.260 175.638 176.870 0.047 0.000 0.964 41 L CA -1.395 53.484 54.840 0.065 0.000 0.839 41 L CB 3.789 45.912 42.059 0.107 0.000 1.276 41 L HN 0.903 9.067 8.230 0.068 0.107 0.403 42 D N 5.421 125.841 120.400 0.033 0.000 2.772 42 D HA -0.327 4.324 4.640 0.018 0.000 0.233 42 D C 0.331 176.642 176.300 0.019 0.000 1.143 42 D CA 1.091 55.105 54.000 0.023 0.000 0.700 42 D CB -1.406 39.407 40.800 0.022 0.000 1.076 42 D HN 0.814 9.202 8.370 0.030 0.000 0.430 43 G N -4.893 103.918 108.800 0.019 0.000 2.179 43 G HA2 -0.543 3.426 3.960 0.015 0.000 0.257 43 G HA3 -0.543 3.425 3.960 0.012 0.000 0.257 43 G C -1.253 173.659 174.900 0.019 0.000 1.010 43 G CA 0.380 45.490 45.100 0.016 0.000 0.736 43 G HN 0.282 8.573 8.290 0.020 0.012 0.513 44 K N 0.248 120.664 120.400 0.028 0.000 2.316 44 K HA 0.334 4.669 4.320 0.024 0.000 0.251 44 K C -1.870 174.756 176.600 0.044 0.000 0.934 44 K CA -1.667 54.639 56.287 0.031 0.000 0.802 44 K CB 3.022 35.540 32.500 0.030 0.000 1.171 44 K HN -0.383 7.711 8.250 0.033 0.176 0.426 45 E N 3.057 123.282 120.200 0.042 0.000 2.212 45 E HA 0.797 5.389 4.350 0.066 -0.203 0.270 45 E C -0.520 176.119 176.600 0.064 0.000 0.956 45 E CA -1.927 54.505 56.400 0.054 0.000 0.825 45 E CB 2.759 32.483 29.700 0.041 0.000 1.167 45 E HN 0.334 8.714 8.360 0.033 0.000 0.400 46 G N 2.078 110.933 108.800 0.091 0.000 2.404 46 G HA2 0.180 4.184 3.960 0.074 0.000 0.298 46 G HA3 0.180 4.203 3.960 0.105 0.000 0.298 46 G C -2.262 172.734 174.900 0.159 0.000 1.577 46 G CA -0.039 45.123 45.100 0.104 0.000 0.847 46 G HN -0.055 8.294 8.290 0.100 0.000 0.598 47 L N -0.001 121.311 121.223 0.147 0.000 2.464 47 L HA 0.958 5.631 4.340 0.219 -0.201 0.264 47 L C -1.201 175.849 176.870 0.300 0.000 1.199 47 L CA -0.236 54.722 54.840 0.196 0.000 0.818 47 L CB 1.459 43.579 42.059 0.103 0.000 1.102 47 L HN -0.018 8.270 8.230 0.096 0.000 0.473 48 I N -8.331 112.421 120.570 0.302 0.000 2.994 48 I HA 0.736 4.779 4.170 -0.212 0.000 0.306 48 I C -2.528 173.651 176.117 0.104 0.000 1.195 48 I CA -3.734 57.621 61.300 0.090 0.000 1.001 48 I CB 3.073 41.304 38.000 0.386 0.000 1.244 48 I HN 1.027 9.321 8.210 0.340 0.120 0.437 49 P HA 0.475 5.024 4.420 0.023 -0.116 0.281 49 P C 0.315 177.527 177.300 -0.146 0.000 1.286 49 P CA -0.863 62.191 63.100 -0.077 0.000 0.772 49 P CB -0.163 31.485 31.700 -0.086 0.000 0.862 50 S N 6.485 121.983 115.700 -0.336 0.000 2.387 50 S HA -0.464 3.771 4.470 -0.393 0.000 0.230 50 S C 1.816 176.271 174.600 -0.242 0.000 1.035 50 S CA 4.071 61.987 58.200 -0.472 0.000 1.014 50 S CB 0.017 62.669 63.200 -0.915 0.000 0.836 50 S HN 0.579 8.632 8.310 -0.429 0.000 0.466 51 N N -1.211 117.335 118.700 -0.256 0.000 2.520 51 N HA -0.140 4.516 4.740 -0.141 0.000 0.185 51 N C 0.970 176.468 175.510 -0.020 0.000 1.068 51 N CA 1.810 54.751 53.050 -0.182 0.000 0.911 51 N CB -0.325 37.986 38.487 -0.293 0.000 0.961 51 N HN 0.226 8.369 8.380 -0.355 0.024 0.446 52 Y N -3.678 116.659 120.300 0.062 0.000 2.468 52 Y HA 0.007 4.722 4.550 0.274 0.000 0.268 52 Y C -1.246 174.791 175.900 0.230 0.000 1.177 52 Y CA -0.826 57.416 58.100 0.238 0.000 1.265 52 Y CB 0.156 38.809 38.460 0.322 0.000 1.103 52 Y HN -0.389 7.782 8.280 0.103 0.171 0.522 53 I N -7.723 112.985 120.570 0.231 0.000 3.264 53 I HA 0.596 4.770 4.170 0.008 0.000 0.315 53 I C -1.692 174.454 176.117 0.049 0.000 1.154 53 I CA -2.647 58.688 61.300 0.059 0.000 0.962 53 I CB 4.475 42.451 38.000 -0.040 0.000 1.265 53 I HN -0.784 7.467 8.210 0.171 0.062 0.463 54 E N 0.133 120.337 120.200 0.006 0.000 2.304 54 E HA 0.277 4.652 4.350 0.041 0.000 0.277 54 E C -1.508 175.094 176.600 0.004 0.000 0.898 54 E CA -1.372 55.038 56.400 0.017 0.000 0.764 54 E CB 3.173 32.876 29.700 0.005 0.000 1.216 54 E HN -0.084 8.252 8.360 -0.040 0.000 0.419 55 M N 5.702 125.316 119.600 0.022 0.000 2.286 55 M HA -0.314 4.164 4.480 -0.003 0.000 0.365 55 M C -0.760 175.537 176.300 -0.005 0.000 1.443 55 M CA 2.166 57.470 55.300 0.007 0.000 0.951 55 M CB 0.450 33.059 32.600 0.015 0.000 1.961 55 M HN 0.591 8.906 8.290 0.042 0.000 0.468 56 K N 6.642 127.032 120.400 -0.017 0.000 4.399 56 K HA -0.020 4.297 4.320 -0.004 0.000 0.226 56 K C 0.736 177.333 176.600 -0.005 0.000 1.205 56 K CA 0.175 56.453 56.287 -0.016 0.000 1.822 56 K CB 1.517 33.994 32.500 -0.039 0.000 2.605 56 K HN 0.606 8.840 8.250 -0.026 0.000 0.531 57 N N -4.269 114.412 118.700 -0.031 0.000 1.712 57 N HA -0.274 4.427 4.740 -0.065 0.000 0.212 57 N C -0.215 175.290 175.510 -0.009 0.000 0.853 57 N CA 2.319 55.352 53.050 -0.029 0.000 4.255 57 N CB -0.452 38.040 38.487 0.009 0.000 0.684 57 N HN 0.266 8.614 8.380 -0.053 0.000 0.241 58 H N -1.865 117.195 119.070 -0.015 0.000 2.864 58 H HA 0.019 4.567 4.556 -0.013 0.000 0.265 58 H C -2.651 172.670 175.328 -0.011 0.000 1.452 58 H CA -1.168 54.872 56.048 -0.013 0.000 1.153 58 H CB 1.798 31.553 29.762 -0.011 0.000 1.792 58 H HN -0.287 7.969 8.280 0.093 0.080 0.472 59 D N 0.000 120.487 120.400 0.145 0.000 0.000 59 D HA 0.000 4.667 4.640 0.045 0.000 0.000 59 D CA 0.000 54.016 54.000 0.026 0.000 0.000 59 D CB 0.000 40.793 40.800 -0.011 0.000 0.000 59 D HN 0.000 8.459 8.370 0.148 0.000 0.000