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 1k76_1_A DATA FIRST_RESID 3 DATA SEQUENCE ETKFVQALFD FNPQESGELA FKRGDVITLI NKDDPNWWEG QLNNRRGIFP DATA SEQUENCE SNYVAPYNSN 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 3 E HA 0.000 4.325 4.350 -0.042 0.000 0.291 3 E C 0.000 176.534 176.600 -0.110 0.000 1.382 3 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 3 E CB 0.000 29.652 29.700 -0.080 0.000 0.812 4 T N 3.399 117.892 114.554 -0.101 0.000 2.824 4 T HA 0.278 4.453 4.350 -0.292 0.000 0.280 4 T C -0.564 173.984 174.700 -0.254 0.000 0.995 4 T CA -0.875 61.096 62.100 -0.216 0.000 1.009 4 T CB 0.767 69.587 68.868 -0.081 0.000 0.955 4 T HN 0.230 8.446 8.240 -0.039 0.000 0.452 5 K N 5.364 125.453 120.400 -0.519 0.000 2.471 5 K HA 0.245 4.481 4.320 -0.140 0.000 0.252 5 K C -1.986 174.234 176.600 -0.635 0.000 0.938 5 K CA -0.763 55.295 56.287 -0.382 0.000 0.796 5 K CB 3.144 35.496 32.500 -0.247 0.000 1.161 5 K HN 0.250 8.117 8.250 -0.638 0.000 0.425 6 F N 1.794 121.762 119.950 0.031 0.000 2.495 6 F HA 0.759 5.535 4.527 0.075 -0.204 0.327 6 F C -0.372 175.512 175.800 0.139 0.000 1.103 6 F CA -1.797 56.243 58.000 0.067 0.000 0.949 6 F CB 3.171 42.181 39.000 0.016 0.000 1.142 6 F HN 0.374 8.795 8.300 0.201 0.000 0.457 7 V N -4.856 115.268 119.914 0.349 0.000 2.914 7 V HA 0.474 4.958 4.120 0.317 -0.175 0.314 7 V C -2.089 174.177 176.094 0.285 0.000 1.084 7 V CA -2.365 60.119 62.300 0.306 0.000 0.963 7 V CB 3.584 35.572 31.823 0.275 0.000 1.025 7 V HN 1.019 9.298 8.190 0.331 0.110 0.432 8 Q N 3.082 123.022 119.800 0.234 0.000 2.341 8 Q HA 0.316 4.948 4.340 0.194 -0.175 0.268 8 Q C -0.714 175.379 176.000 0.155 0.000 1.013 8 Q CA -2.062 53.847 55.803 0.177 0.000 0.798 8 Q CB 3.096 31.893 28.738 0.099 0.000 1.253 8 Q HN 0.667 8.915 8.270 0.218 0.152 0.457 9 A N 5.074 128.006 122.820 0.186 0.000 2.425 9 A HA 0.011 4.613 4.320 0.265 -0.124 0.242 9 A C -0.275 177.456 177.584 0.245 0.000 1.077 9 A CA 0.124 52.322 52.037 0.268 0.000 0.781 9 A CB 0.956 20.226 19.000 0.451 0.000 1.020 9 A HN 0.219 8.478 8.150 0.182 0.000 0.494 10 L N -7.045 114.357 121.223 0.299 0.000 2.906 10 L HA 0.565 5.014 4.340 0.181 0.000 0.255 10 L C -1.289 175.818 176.870 0.394 0.000 1.166 10 L CA -0.127 54.858 54.840 0.242 0.000 0.977 10 L CB 0.986 43.126 42.059 0.134 0.000 1.313 10 L HN 0.535 8.894 8.230 0.386 0.102 0.549 11 F N -1.636 118.406 119.950 0.154 0.000 2.678 11 F HA 0.110 4.649 4.527 0.021 0.000 0.308 11 F C -2.000 173.732 175.800 -0.114 0.000 1.118 11 F CA -1.710 56.298 58.000 0.012 0.000 0.959 11 F CB 3.993 42.956 39.000 -0.062 0.000 1.305 11 F HN -0.752 7.762 8.300 0.467 0.066 0.443 12 D N 1.935 122.118 120.400 -0.361 0.000 2.345 12 D HA 0.011 4.546 4.640 -0.349 -0.105 0.247 12 D C -1.347 174.599 176.300 -0.590 0.000 1.108 12 D CA 0.656 54.388 54.000 -0.447 0.000 0.894 12 D CB 0.564 41.124 40.800 -0.400 0.000 1.203 12 D HN 0.003 7.998 8.370 -0.625 0.000 0.430 13 F N 4.304 123.647 119.950 -1.012 0.000 2.553 13 F HA 0.185 4.269 4.527 -0.738 0.000 0.335 13 F C -2.322 173.091 175.800 -0.644 0.000 1.148 13 F CA -0.806 56.589 58.000 -1.008 0.000 0.963 13 F CB 3.299 41.228 39.000 -1.784 0.000 1.217 13 F HN 0.723 8.559 8.300 -0.774 0.000 0.441 14 N N 7.245 125.440 118.700 -0.841 0.000 2.955 14 N HA 0.280 4.764 4.740 -0.427 0.000 0.242 14 N C -2.489 172.635 175.510 -0.645 0.000 1.123 14 N CA -3.137 49.563 53.050 -0.582 0.000 0.949 14 N CB 1.063 39.302 38.487 -0.413 0.000 1.214 14 N HN 0.325 8.163 8.380 -0.903 0.000 0.504 15 P HA 0.105 4.248 4.420 -0.462 0.000 0.287 15 P C -1.012 176.187 177.300 -0.168 0.000 1.294 15 P CA -0.459 62.417 63.100 -0.373 0.000 0.776 15 P CB 0.457 32.099 31.700 -0.097 0.000 0.889 16 Q N 3.378 123.094 119.800 -0.141 0.000 2.389 16 Q HA -0.078 4.211 4.340 -0.085 0.000 0.204 16 Q C 0.174 176.156 176.000 -0.029 0.000 0.944 16 Q CA 1.020 56.775 55.803 -0.081 0.000 0.908 16 Q CB 0.622 29.314 28.738 -0.076 0.000 1.002 16 Q HN 0.400 8.566 8.270 -0.172 0.000 0.493 17 E N -1.244 118.955 120.200 -0.002 0.000 2.281 17 E HA 0.228 4.589 4.350 0.017 0.000 0.257 17 E C -1.197 175.438 176.600 0.058 0.000 0.971 17 E CA -1.329 55.089 56.400 0.030 0.000 0.839 17 E CB 2.170 31.897 29.700 0.044 0.000 1.238 17 E HN 0.002 8.303 8.360 -0.008 0.054 0.412 18 S N -1.007 114.729 115.700 0.060 0.000 2.585 18 S HA 0.097 4.616 4.470 0.082 0.000 0.277 18 S C 1.002 175.665 174.600 0.104 0.000 1.241 18 S CA 0.243 58.488 58.200 0.075 0.000 1.041 18 S CB 0.302 63.534 63.200 0.053 0.000 0.987 18 S HN 0.258 8.595 8.310 0.046 0.000 0.512 19 G N 2.481 111.360 108.800 0.132 0.000 2.339 19 G HA2 -0.336 3.706 3.960 0.138 0.000 0.209 19 G HA3 -0.336 3.704 3.960 0.134 0.000 0.209 19 G C -1.208 173.853 174.900 0.270 0.000 1.015 19 G CA -0.204 44.993 45.100 0.161 0.000 0.635 19 G HN 0.502 8.867 8.290 0.125 0.000 0.499 20 E N 1.292 121.690 120.200 0.331 0.000 2.227 20 E HA 0.447 5.475 4.350 0.621 -0.306 0.282 20 E C -0.520 176.328 176.600 0.414 0.000 1.015 20 E CA -1.064 55.647 56.400 0.518 0.000 0.823 20 E CB 1.374 31.492 29.700 0.697 0.000 1.081 20 E HN -0.383 8.053 8.360 0.261 0.082 0.396 21 L N 2.935 124.423 121.223 0.441 0.000 2.417 21 L HA 0.080 4.558 4.340 0.230 0.000 0.268 21 L C -0.829 176.283 176.870 0.404 0.000 1.158 21 L CA -0.457 54.566 54.840 0.305 0.000 0.819 21 L CB 1.424 43.577 42.059 0.155 0.000 1.112 21 L HN -0.373 8.084 8.230 0.525 0.087 0.458 22 A N 3.734 126.695 122.820 0.235 0.000 2.260 22 A HA 0.102 4.597 4.320 0.068 -0.133 0.312 22 A C -1.410 176.263 177.584 0.149 0.000 1.321 22 A CA -0.745 51.363 52.037 0.119 0.000 0.928 22 A CB 0.264 19.273 19.000 0.014 0.000 1.158 22 A HN 0.067 8.317 8.150 0.167 0.000 0.542 23 F N -1.889 118.022 119.950 -0.066 0.000 2.650 23 F HA 0.783 5.356 4.527 -0.083 -0.095 0.320 23 F C -2.308 173.455 175.800 -0.062 0.000 1.091 23 F CA -2.571 55.363 58.000 -0.109 0.000 0.962 23 F CB 2.457 41.298 39.000 -0.264 0.000 1.363 23 F HN -0.597 7.408 8.300 -0.492 0.000 0.482 24 K N -2.380 118.065 120.400 0.074 0.000 2.208 24 K HA 0.415 4.708 4.320 -0.172 -0.076 0.240 24 K C 0.046 176.718 176.600 0.120 0.000 1.088 24 K CA -1.881 54.395 56.287 -0.018 0.000 0.902 24 K CB 2.973 35.466 32.500 -0.011 0.000 1.355 24 K HN -0.101 8.520 8.250 0.196 -0.253 0.526 25 R N -0.323 120.224 120.500 0.078 0.000 2.491 25 R HA -0.327 4.137 4.340 0.207 0.000 0.283 25 R C 0.797 177.170 176.300 0.122 0.000 1.072 25 R CA 1.311 57.494 56.100 0.138 0.000 1.048 25 R CB 0.337 30.710 30.300 0.122 0.000 0.983 25 R HN 0.062 8.607 8.270 0.016 -0.266 0.450 26 G N 4.808 113.689 108.800 0.136 0.000 2.212 26 G HA2 -0.450 3.628 3.960 0.081 0.000 0.267 26 G HA3 -0.450 3.547 3.960 0.061 0.000 0.267 26 G C -0.976 173.989 174.900 0.108 0.000 1.002 26 G CA 0.517 45.672 45.100 0.093 0.000 0.729 26 G HN 0.878 9.135 8.290 0.169 0.135 0.517 27 D N 0.352 120.840 120.400 0.147 0.000 2.325 27 D HA -0.074 4.639 4.640 0.121 0.000 0.251 27 D C -0.182 176.216 176.300 0.163 0.000 1.196 27 D CA -0.917 53.171 54.000 0.147 0.000 0.866 27 D CB 0.438 41.339 40.800 0.168 0.000 1.101 27 D HN -0.763 7.662 8.370 0.180 0.053 0.476 28 V N 7.619 127.639 119.914 0.178 0.000 2.390 28 V HA 0.015 4.546 4.120 0.286 -0.240 0.260 28 V C -0.166 176.083 176.094 0.257 0.000 1.043 28 V CA 0.291 62.739 62.300 0.247 0.000 1.047 28 V CB -0.982 30.978 31.823 0.229 0.000 1.066 28 V HN 0.329 8.611 8.190 0.153 0.000 0.481 29 I N 9.036 129.745 120.570 0.233 0.000 2.359 29 I HA 0.137 4.398 4.170 0.152 0.000 0.294 29 I C -0.334 175.890 176.117 0.178 0.000 0.987 29 I CA -1.050 60.347 61.300 0.162 0.000 1.225 29 I CB 1.934 39.935 38.000 0.003 0.000 1.366 29 I HN 1.023 9.266 8.210 0.228 0.104 0.466 30 T N 9.777 124.383 114.554 0.087 0.000 2.776 30 T HA 0.235 4.436 4.350 -0.570 -0.192 0.292 30 T C 0.178 174.785 174.700 -0.154 0.000 0.921 30 T CA 0.599 62.566 62.100 -0.222 0.000 1.038 30 T CB -0.003 68.748 68.868 -0.195 0.000 0.910 30 T HN 0.606 8.819 8.240 0.117 0.097 0.536 31 L N 9.369 130.492 121.223 -0.166 0.000 2.667 31 L HA -0.326 4.212 4.340 0.049 -0.169 0.278 31 L C -1.085 175.712 176.870 -0.122 0.000 1.217 31 L CA 1.575 56.366 54.840 -0.081 0.000 0.935 31 L CB 0.067 42.050 42.059 -0.127 0.000 1.193 31 L HN 0.534 8.535 8.230 -0.232 0.090 0.493 32 I N 6.478 127.021 120.570 -0.044 0.000 2.494 32 I HA -0.165 3.962 4.170 -0.072 0.000 0.250 32 I C 0.072 176.143 176.117 -0.077 0.000 1.112 32 I CA 1.274 62.545 61.300 -0.047 0.000 1.438 32 I CB 0.505 38.514 38.000 0.014 0.000 1.111 32 I HN 0.862 9.005 8.210 0.026 0.083 0.431 33 N N -3.833 114.816 118.700 -0.086 0.000 3.227 33 N HA 0.143 4.762 4.740 -0.201 0.000 0.241 33 N C -2.285 173.092 175.510 -0.222 0.000 1.480 33 N CA -0.774 52.189 53.050 -0.145 0.000 0.886 33 N CB 1.671 40.107 38.487 -0.085 0.000 1.406 33 N HN -0.785 7.568 8.380 -0.045 0.000 0.514 34 K N -0.706 119.512 120.400 -0.302 0.000 3.237 34 K HA 0.276 4.338 4.320 -0.430 0.000 0.197 34 K C -0.926 175.594 176.600 -0.133 0.000 1.133 34 K CA -0.708 55.322 56.287 -0.429 0.000 0.944 34 K CB 0.284 32.283 32.500 -0.835 0.000 0.952 34 K HN 0.385 8.486 8.250 -0.247 0.000 0.515 35 D N -0.455 119.929 120.400 -0.026 0.000 2.190 35 D HA -0.231 4.406 4.640 -0.006 0.000 0.200 35 D C -0.327 176.019 176.300 0.076 0.000 0.992 35 D CA 2.592 56.606 54.000 0.023 0.000 0.854 35 D CB 0.342 41.170 40.800 0.047 0.000 0.936 35 D HN 0.000 8.299 8.370 -0.020 0.060 0.462 36 D N -3.279 117.221 120.400 0.167 0.000 2.593 36 D HA 0.381 5.114 4.640 0.154 0.000 0.251 36 D C -1.852 174.664 176.300 0.359 0.000 1.140 36 D CA -3.285 50.852 54.000 0.229 0.000 0.855 36 D CB 2.178 43.138 40.800 0.267 0.000 1.267 36 D HN -0.808 7.644 8.370 0.199 0.037 0.532 37 P HA -0.163 4.555 4.420 0.495 0.000 0.218 37 P C -0.451 176.979 177.300 0.215 0.000 1.146 37 P CA 1.892 65.192 63.100 0.333 0.000 0.820 37 P CB 0.391 32.190 31.700 0.165 0.000 0.778 38 N N -5.265 113.509 118.700 0.124 0.000 2.499 38 N HA 0.055 4.625 4.740 -0.283 0.000 0.182 38 N C -1.602 173.770 175.510 -0.230 0.000 1.034 38 N CA 2.165 55.162 53.050 -0.088 0.000 0.882 38 N CB 2.507 41.044 38.487 0.082 0.000 1.125 38 N HN -0.522 8.101 8.380 0.213 -0.116 0.436 39 W N 0.411 121.660 121.300 -0.085 0.000 2.291 39 W HA 0.195 4.791 4.660 -0.249 -0.086 0.312 39 W C -1.596 175.006 176.519 0.138 0.000 1.061 39 W CA 0.084 57.384 57.345 -0.075 0.000 1.296 39 W CB 0.128 29.594 29.460 0.011 0.000 1.223 39 W HN -0.391 8.276 8.180 0.435 -0.225 0.421 40 W N 3.024 124.138 121.300 -0.311 0.000 2.551 40 W HA 0.385 5.059 4.660 -0.104 -0.077 0.330 40 W C -0.673 175.756 176.519 -0.151 0.000 1.063 40 W CA -3.421 53.761 57.345 -0.272 0.000 1.222 40 W CB 1.689 30.900 29.460 -0.415 0.000 1.349 40 W HN 1.071 8.950 8.180 -0.500 0.000 0.536 41 E N 2.082 122.422 120.200 0.233 0.000 2.301 41 E HA 0.623 5.395 4.350 0.396 -0.184 0.275 41 E C 0.051 176.817 176.600 0.276 0.000 1.030 41 E CA -0.962 55.603 56.400 0.275 0.000 0.852 41 E CB 2.989 32.791 29.700 0.170 0.000 1.060 41 E HN 0.760 9.106 8.360 0.146 0.102 0.401 42 G N 2.695 111.685 108.800 0.316 0.000 2.690 42 G HA2 0.417 4.703 3.960 0.124 0.000 0.293 42 G HA3 0.417 4.539 3.960 0.269 0.000 0.293 42 G C -3.093 171.867 174.900 0.100 0.000 1.399 42 G CA -0.167 45.053 45.100 0.201 0.000 0.890 42 G HN 0.851 9.236 8.290 0.334 0.105 0.485 43 Q N 1.357 121.190 119.800 0.055 0.000 2.333 43 Q HA 0.823 5.487 4.340 0.061 -0.288 0.268 43 Q C -1.128 174.911 176.000 0.065 0.000 1.007 43 Q CA -1.993 53.841 55.803 0.053 0.000 0.810 43 Q CB 3.829 32.590 28.738 0.038 0.000 1.264 43 Q HN 0.768 8.907 8.270 0.035 0.152 0.452 44 L N 9.161 130.423 121.223 0.065 0.000 2.407 44 L HA 0.272 4.670 4.340 0.097 0.000 0.261 44 L C -0.653 176.263 176.870 0.077 0.000 1.108 44 L CA -0.669 54.217 54.840 0.078 0.000 0.995 44 L CB -0.860 41.242 42.059 0.072 0.000 1.349 44 L HN 0.854 9.021 8.230 0.061 0.100 0.423 45 N N 3.117 121.870 118.700 0.089 0.000 2.649 45 N HA -0.308 4.484 4.740 0.085 0.000 0.214 45 N C -0.698 174.849 175.510 0.062 0.000 1.042 45 N CA 2.920 56.016 53.050 0.076 0.000 1.906 45 N CB -0.719 37.805 38.487 0.061 0.000 0.898 45 N HN 0.325 8.772 8.380 0.111 0.000 0.532 46 N N -2.919 115.815 118.700 0.057 0.000 2.035 46 N HA 0.049 4.816 4.740 0.045 0.000 0.290 46 N C -2.232 173.306 175.510 0.048 0.000 1.221 46 N CA 0.679 53.757 53.050 0.047 0.000 0.736 46 N CB 2.115 40.626 38.487 0.040 0.000 1.648 46 N HN 0.044 8.311 8.380 0.060 0.149 0.648 47 R N 1.217 121.749 120.500 0.054 0.000 2.349 47 R HA 0.259 4.632 4.340 0.055 0.000 0.299 47 R C -0.986 175.356 176.300 0.069 0.000 1.027 47 R CA -0.625 55.511 56.100 0.059 0.000 0.958 47 R CB 0.816 31.153 30.300 0.062 0.000 1.047 47 R HN -0.693 7.610 8.270 0.056 0.000 0.468 48 R N 1.498 122.044 120.500 0.076 0.000 2.720 48 R HA 0.891 5.487 4.340 0.090 -0.202 0.272 48 R C -0.007 176.371 176.300 0.130 0.000 0.991 48 R CA -1.178 54.978 56.100 0.094 0.000 1.010 48 R CB 3.261 33.610 30.300 0.082 0.000 1.141 48 R HN 0.380 8.693 8.270 0.071 0.000 0.494 49 G N -1.636 107.269 108.800 0.174 0.000 2.355 49 G HA2 0.318 4.526 3.960 0.235 0.000 0.296 49 G HA3 0.318 4.460 3.960 0.255 -0.029 0.296 49 G C -3.005 172.118 174.900 0.373 0.000 1.507 49 G CA 0.396 45.647 45.100 0.251 0.000 0.823 49 G HN -0.274 8.117 8.290 0.169 0.000 0.569 50 I N -3.923 116.937 120.570 0.484 0.000 2.607 50 I HA 0.899 5.583 4.170 0.599 -0.155 0.305 50 I C -1.862 174.776 176.117 0.868 0.000 0.995 50 I CA -2.553 59.136 61.300 0.648 0.000 1.148 50 I CB 2.831 41.180 38.000 0.582 0.000 1.323 50 I HN 0.771 9.124 8.210 0.447 0.125 0.461 51 F N -2.718 117.323 119.950 0.151 0.000 2.744 51 F HA 0.597 4.403 4.527 -1.201 0.000 0.311 51 F C -3.492 171.713 175.800 -0.992 0.000 1.144 51 F CA -2.583 55.040 58.000 -0.628 0.000 0.938 51 F CB 0.243 38.968 39.000 -0.458 0.000 1.292 51 F HN 0.414 8.886 8.300 0.287 0.000 0.444 52 P HA 0.295 4.047 4.420 -1.350 -0.142 0.264 52 P C 0.945 177.631 177.300 -1.023 0.000 1.236 52 P CA -0.501 61.830 63.100 -1.282 0.000 0.811 52 P CB -0.657 30.515 31.700 -0.880 0.000 0.840 53 S N 7.405 122.364 115.700 -1.235 0.000 2.440 53 S HA -0.470 3.255 4.470 -1.241 0.000 0.240 53 S C 1.524 175.672 174.600 -0.753 0.000 1.014 53 S CA 3.804 61.267 58.200 -1.228 0.000 0.980 53 S CB -0.806 61.140 63.200 -2.089 0.000 0.775 53 S HN 0.754 8.227 8.310 -1.236 0.096 0.499 54 N N 1.206 119.513 118.700 -0.656 0.000 2.348 54 N HA -0.218 4.258 4.740 -0.440 0.000 0.185 54 N C 0.987 176.298 175.510 -0.331 0.000 1.019 54 N CA 2.336 55.104 53.050 -0.470 0.000 0.880 54 N CB -0.302 37.900 38.487 -0.475 0.000 0.965 54 N HN -0.240 7.638 8.380 -0.735 0.061 0.437 55 Y N -2.520 117.638 120.300 -0.237 0.000 2.495 55 Y HA 0.020 4.553 4.550 -0.029 0.000 0.293 55 Y C -1.091 174.853 175.900 0.074 0.000 1.186 55 Y CA -0.422 57.666 58.100 -0.019 0.000 1.266 55 Y CB -0.154 38.382 38.460 0.127 0.000 1.101 55 Y HN -0.053 7.925 8.280 -0.206 0.179 0.517 56 V N -5.616 114.350 119.914 0.087 0.000 3.065 56 V HA 0.680 5.060 4.120 0.174 -0.156 0.312 56 V C -2.097 174.003 176.094 0.010 0.000 1.412 56 V CA -3.851 58.508 62.300 0.099 0.000 1.039 56 V CB 4.243 36.149 31.823 0.138 0.000 1.077 56 V HN -0.335 7.617 8.190 -0.086 0.187 0.473 57 A N -2.218 120.636 122.820 0.057 0.000 2.513 57 A HA 0.484 4.811 4.320 0.011 0.000 0.285 57 A C -2.861 174.802 177.584 0.131 0.000 1.047 57 A CA -1.727 50.341 52.037 0.052 0.000 0.864 57 A CB 0.956 19.973 19.000 0.028 0.000 1.373 57 A HN 0.205 8.383 8.150 0.107 0.036 0.403 58 P HA -0.158 4.562 4.420 0.266 -0.140 0.258 58 P C -1.664 175.804 177.300 0.279 0.000 1.172 58 P CA 0.492 63.732 63.100 0.233 0.000 0.762 58 P CB -0.298 31.530 31.700 0.213 0.000 0.764 59 Y N 6.553 126.939 120.300 0.142 0.000 2.284 59 Y HA -0.142 4.459 4.550 0.085 0.000 0.293 59 Y C -0.376 175.599 175.900 0.125 0.000 1.140 59 Y CA -0.580 57.589 58.100 0.114 0.000 1.153 59 Y CB 2.011 40.537 38.460 0.111 0.000 1.114 59 Y HN 0.170 8.588 8.280 0.421 0.114 0.521 60 N N 1.170 120.006 118.700 0.227 0.000 2.678 60 N HA -0.378 4.492 4.740 0.216 0.000 0.268 60 N C -0.903 174.551 175.510 -0.093 0.000 1.010 60 N CA 0.614 53.736 53.050 0.120 0.000 0.784 60 N CB -0.848 37.720 38.487 0.134 0.000 0.905 60 N HN -0.572 7.922 8.380 0.359 0.102 0.552 61 S N -1.356 114.034 115.700 -0.516 0.000 3.723 61 S HA -0.378 3.466 4.470 -1.045 0.000 0.440 61 S C -0.636 173.806 174.600 -0.263 0.000 0.901 61 S CA 1.563 59.306 58.200 -0.761 0.000 1.831 61 S CB 0.108 62.851 63.200 -0.763 0.000 1.036 61 S HN 0.144 8.157 8.310 -0.547 -0.032 0.614 62 N N 0.000 118.625 118.700 -0.125 0.000 1.763 62 N HA 0.000 4.679 4.740 -0.054 0.029 0.220 62 N CA 0.000 53.007 53.050 -0.072 0.000 0.885 62 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 62 N HN 0.000 8.405 8.380 -0.070 -0.067 0.667