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 2fn2_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLVQTRGGNS NGALcHFPFL YNNHNYTDcT SEGRRDNMKW cGTTQNYDAD DATA SEQUENCE QKFGFcPMA 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 V HA 0.000 4.138 4.120 0.030 0.000 0.244 1 V C 0.000 176.120 176.094 0.044 0.000 1.182 1 V CA 0.000 62.323 62.300 0.039 0.000 1.235 1 V CB 0.000 31.851 31.823 0.047 0.000 1.184 2 L N 3.241 124.488 121.223 0.039 0.000 2.471 2 L HA 0.351 4.710 4.340 0.032 0.000 0.263 2 L C -1.244 175.643 176.870 0.027 0.000 0.985 2 L CA 0.302 55.160 54.840 0.030 0.000 0.868 2 L CB 1.258 43.329 42.059 0.020 0.000 1.203 2 L HN 0.297 8.549 8.230 0.036 0.000 0.429 3 V N 6.462 126.389 119.914 0.023 0.000 2.304 3 V HA 0.083 4.222 4.120 0.032 0.000 0.262 3 V C -1.226 174.851 176.094 -0.028 0.000 1.061 3 V CA -1.067 61.239 62.300 0.010 0.000 0.872 3 V CB -0.279 31.555 31.823 0.020 0.000 1.077 3 V HN 0.301 8.505 8.190 0.022 0.000 0.480 4 Q N 5.655 125.453 119.800 -0.002 0.000 2.309 4 Q HA 0.248 4.569 4.340 -0.031 0.000 0.264 4 Q C -1.267 174.749 176.000 0.027 0.000 1.008 4 Q CA -1.404 54.395 55.803 -0.007 0.000 0.853 4 Q CB 2.841 31.578 28.738 -0.002 0.000 1.314 4 Q HN -0.026 8.252 8.270 0.014 0.000 0.448 5 T N 1.370 115.941 114.554 0.030 0.000 2.864 5 T HA 0.221 4.668 4.350 0.163 0.000 0.289 5 T C -2.086 172.666 174.700 0.086 0.000 1.082 5 T CA -1.987 60.185 62.100 0.120 0.000 1.009 5 T CB 1.668 70.620 68.868 0.140 0.000 1.234 5 T HN 0.508 8.744 8.240 -0.007 0.000 0.526 6 R N 2.370 122.960 120.500 0.149 0.000 3.090 6 R HA 0.125 4.485 4.340 0.033 0.000 0.279 6 R C -1.086 175.277 176.300 0.106 0.000 1.462 6 R CA 0.701 56.843 56.100 0.070 0.000 1.044 6 R CB 0.598 30.909 30.300 0.019 0.000 1.365 6 R HN 0.123 8.568 8.270 0.293 0.000 0.399 7 G N 4.476 113.353 108.800 0.127 0.000 3.211 7 G HA2 -0.151 3.848 3.960 0.065 0.000 0.202 7 G HA3 -0.151 3.918 3.960 0.182 0.000 0.202 7 G C -1.131 173.862 174.900 0.155 0.000 1.035 7 G CA 0.154 45.347 45.100 0.155 0.000 0.846 7 G HN 0.436 8.761 8.290 0.058 0.000 0.464 8 G N 0.889 109.737 108.800 0.080 0.000 2.421 8 G HA2 -0.208 3.430 3.960 -0.536 0.000 0.238 8 G HA3 -0.208 2.997 3.960 -1.258 0.000 0.238 8 G C 0.116 174.632 174.900 -0.640 0.000 1.544 8 G CA -0.091 44.599 45.100 -0.682 0.000 1.044 8 G HN -0.423 8.022 8.290 0.259 0.000 0.537 9 N N -0.527 117.565 118.700 -1.014 0.000 2.322 9 N HA -0.004 4.574 4.740 -0.270 0.000 0.194 9 N C -0.034 175.291 175.510 -0.309 0.000 1.126 9 N CA 0.035 52.807 53.050 -0.463 0.000 0.845 9 N CB 0.406 38.678 38.487 -0.358 0.000 0.976 9 N HN -0.320 6.990 8.380 -1.784 0.000 0.475 10 S N -2.619 112.887 115.700 -0.323 0.000 2.575 10 S HA 0.042 4.411 4.470 -0.168 0.000 0.215 10 S C 0.033 174.556 174.600 -0.128 0.000 0.966 10 S CA 0.409 58.492 58.200 -0.196 0.000 0.911 10 S CB 0.085 63.166 63.200 -0.199 0.000 0.780 10 S HN -0.401 7.572 8.310 -0.425 0.082 0.514 11 N N 0.864 119.493 118.700 -0.119 0.000 2.713 11 N HA -0.329 4.377 4.740 -0.057 0.000 0.251 11 N C -1.600 173.879 175.510 -0.051 0.000 1.117 11 N CA 1.348 54.357 53.050 -0.069 0.000 0.770 11 N CB -0.949 37.502 38.487 -0.059 0.000 1.137 11 N HN -0.326 7.898 8.380 -0.157 0.062 0.566 12 G N -5.782 102.985 108.800 -0.055 0.000 2.740 12 G HA2 -0.270 3.802 3.960 -0.020 0.000 0.267 12 G HA3 -0.270 3.673 3.960 -0.028 0.000 0.267 12 G C -2.085 172.788 174.900 -0.045 0.000 0.971 12 G CA -0.082 44.997 45.100 -0.035 0.000 1.288 12 G HN -0.657 7.522 8.290 -0.079 0.063 0.615 13 A N 0.703 123.489 122.820 -0.057 0.000 2.569 13 A HA 0.331 4.620 4.320 -0.051 0.000 0.290 13 A C -2.178 175.368 177.584 -0.064 0.000 1.136 13 A CA -1.484 50.515 52.037 -0.063 0.000 0.710 13 A CB 3.618 22.567 19.000 -0.084 0.000 1.303 13 A HN -0.107 8.008 8.150 -0.059 0.000 0.413 14 L N 0.149 121.334 121.223 -0.064 0.000 2.265 14 L HA 0.198 4.501 4.340 -0.061 0.000 0.288 14 L C 0.216 177.013 176.870 -0.122 0.000 1.058 14 L CA -0.982 53.815 54.840 -0.071 0.000 0.809 14 L CB 2.010 44.041 42.059 -0.048 0.000 1.179 14 L HN -0.011 8.185 8.230 -0.058 0.000 0.429 15 c N 8.610 127.100 118.600 -0.182 0.000 2.745 15 c HA -0.214 4.165 4.570 -0.318 0.000 0.402 15 c C -0.984 172.853 174.090 -0.422 0.000 1.261 15 c CA 0.114 56.231 56.329 -0.354 0.000 1.908 15 c CB -0.138 42.112 42.510 -0.433 0.000 2.707 15 c HN 0.018 8.163 8.230 -0.142 0.000 0.672 16 H N 7.100 125.757 119.070 -0.688 0.000 2.907 16 H HA 0.233 4.547 4.556 -0.403 0.000 0.361 16 H C -2.666 172.223 175.328 -0.731 0.000 1.194 16 H CA -0.617 55.118 56.048 -0.522 0.000 1.152 16 H CB 3.470 33.116 29.762 -0.193 0.000 1.867 16 H HN 0.104 8.039 8.280 -0.576 0.000 0.561 17 F N -2.883 116.416 119.950 -1.085 0.000 2.641 17 F HA 0.418 4.812 4.527 -0.347 -0.075 0.308 17 F C -1.957 173.462 175.800 -0.634 0.000 1.105 17 F CA -3.700 53.915 58.000 -0.643 0.000 0.964 17 F CB 2.146 41.019 39.000 -0.212 0.000 1.294 17 F HN 0.039 7.694 8.300 -1.075 0.000 0.442 18 P HA 0.173 4.953 4.420 0.432 -0.100 0.276 18 P C -2.143 175.402 177.300 0.408 0.000 1.261 18 P CA -0.510 62.748 63.100 0.265 0.000 0.800 18 P CB 1.072 32.868 31.700 0.161 0.000 1.066 19 F N -2.679 117.474 119.950 0.339 0.000 2.671 19 F HA 0.395 5.155 4.527 0.389 0.000 0.332 19 F C -2.000 174.037 175.800 0.396 0.000 1.189 19 F CA -2.104 56.124 58.000 0.380 0.000 0.988 19 F CB 2.347 41.572 39.000 0.376 0.000 1.258 19 F HN -0.071 8.636 8.300 0.678 0.000 0.471 20 L N 7.448 128.724 121.223 0.089 0.000 2.615 20 L HA -0.145 4.212 4.340 -0.084 -0.068 0.271 20 L C -2.074 174.828 176.870 0.053 0.000 1.183 20 L CA 0.181 55.021 54.840 0.001 0.000 0.933 20 L CB 0.053 42.177 42.059 0.108 0.000 1.199 20 L HN 0.685 9.061 8.230 0.243 0.000 0.487 21 Y N 7.190 127.339 120.300 -0.251 0.000 2.575 21 Y HA 0.033 4.587 4.550 0.006 0.000 0.326 21 Y C -2.056 173.833 175.900 -0.018 0.000 0.979 21 Y CA -2.059 55.961 58.100 -0.135 0.000 1.286 21 Y CB -0.187 38.133 38.460 -0.233 0.000 1.093 21 Y HN -0.240 7.862 8.280 -0.083 0.128 0.501 22 N N 5.637 124.238 118.700 -0.164 0.000 2.756 22 N HA -0.409 4.565 4.740 -0.094 -0.291 0.248 22 N C -0.943 174.473 175.510 -0.156 0.000 1.062 22 N CA 1.217 54.120 53.050 -0.244 0.000 0.696 22 N CB -0.697 37.420 38.487 -0.616 0.000 0.946 22 N HN 0.443 8.887 8.380 0.107 0.000 0.548 23 N N -6.497 112.156 118.700 -0.077 0.000 2.828 23 N HA -0.421 4.274 4.740 -0.075 0.000 0.248 23 N C -2.064 173.333 175.510 -0.188 0.000 1.044 23 N CA 1.804 54.788 53.050 -0.109 0.000 0.851 23 N CB -0.313 38.100 38.487 -0.122 0.000 1.136 23 N HN -0.185 8.229 8.380 -0.015 -0.042 0.572 24 H N -0.920 118.022 119.070 -0.212 0.000 2.486 24 H HA 0.157 4.511 4.556 -0.337 0.000 0.239 24 H C -0.849 174.236 175.328 -0.404 0.000 1.480 24 H CA -1.876 53.978 56.048 -0.323 0.000 1.324 24 H CB 0.098 29.724 29.762 -0.227 0.000 1.486 24 H HN -0.934 7.117 8.280 -0.053 0.197 0.544 25 N N 5.853 124.422 118.700 -0.219 0.000 2.394 25 N HA -0.280 4.378 4.740 -0.137 0.000 0.282 25 N C -1.163 174.187 175.510 -0.265 0.000 1.351 25 N CA 0.857 53.798 53.050 -0.181 0.000 0.936 25 N CB -0.520 37.898 38.487 -0.114 0.000 1.274 25 N HN 0.233 8.481 8.380 -0.219 0.000 0.489 26 Y N 5.807 125.994 120.300 -0.188 0.000 2.353 26 Y HA 0.061 4.582 4.550 -0.048 0.000 0.340 26 Y C 0.124 176.044 175.900 0.032 0.000 0.972 26 Y CA -0.688 57.367 58.100 -0.075 0.000 1.157 26 Y CB 1.740 40.157 38.460 -0.072 0.000 1.157 26 Y HN -0.155 7.953 8.280 -0.286 0.000 0.495 27 T N 6.707 121.272 114.554 0.019 0.000 3.393 27 T HA 0.063 4.411 4.350 -0.003 0.000 0.248 27 T C -1.551 172.669 174.700 -0.801 0.000 0.992 27 T CA -0.120 61.872 62.100 -0.180 0.000 0.929 27 T CB -0.450 68.357 68.868 -0.102 0.000 1.065 27 T HN 0.623 8.864 8.240 0.000 0.000 0.597 28 D N -0.734 118.975 120.400 -1.153 0.000 3.010 28 D HA 0.116 3.261 4.640 -2.491 0.000 0.353 28 D C -2.094 173.721 176.300 -0.809 0.000 1.415 28 D CA -0.861 52.231 54.000 -1.513 0.000 0.864 28 D CB 2.472 42.941 40.800 -0.552 0.000 1.445 28 D HN -0.612 7.359 8.370 -0.473 0.115 0.516 29 c N -1.201 117.194 118.600 -0.342 0.000 2.459 29 c HA 0.486 5.031 4.570 -0.225 -0.110 0.374 29 c C -0.899 172.952 174.090 -0.398 0.000 1.241 29 c CA -0.985 55.206 56.329 -0.231 0.000 2.352 29 c CB 1.037 43.486 42.510 -0.101 0.000 2.490 29 c HN 0.291 8.331 8.230 -0.317 0.000 0.583 30 T N -0.111 114.042 114.554 -0.669 0.000 2.916 30 T HA 0.350 4.466 4.350 -0.390 0.000 0.305 30 T C -0.771 173.684 174.700 -0.409 0.000 1.119 30 T CA -0.962 60.779 62.100 -0.598 0.000 1.008 30 T CB 2.456 70.756 68.868 -0.947 0.000 1.129 30 T HN 0.367 8.027 8.240 -0.967 0.000 0.480 31 S N 6.006 121.646 115.700 -0.100 0.000 2.574 31 S HA 0.241 4.895 4.470 0.308 0.000 0.242 31 S C 1.160 175.865 174.600 0.175 0.000 0.982 31 S CA -0.210 58.069 58.200 0.132 0.000 0.977 31 S CB -0.255 62.987 63.200 0.071 0.000 0.814 31 S HN 0.588 8.824 8.310 -0.122 0.000 0.464 32 E N 2.795 123.108 120.200 0.188 0.000 2.338 32 E HA -0.173 4.243 4.350 0.110 0.000 0.197 32 E C 0.711 177.436 176.600 0.209 0.000 1.007 32 E CA 2.599 59.110 56.400 0.185 0.000 0.849 32 E CB -0.007 29.820 29.700 0.212 0.000 0.774 32 E HN -0.652 7.692 8.360 0.109 0.081 0.506 33 G N -4.233 104.724 108.800 0.263 0.000 3.502 33 G HA2 0.083 4.030 3.960 -0.021 0.000 0.267 33 G HA3 0.083 3.848 3.960 -0.325 0.000 0.267 33 G C -1.009 173.829 174.900 -0.104 0.000 1.090 33 G CA -0.139 44.929 45.100 -0.053 0.000 0.795 33 G HN 0.144 8.723 8.290 0.562 0.048 0.535 34 R N -1.544 118.980 120.500 0.039 0.000 2.892 34 R HA 0.376 4.707 4.340 -0.016 0.000 0.265 34 R C -1.461 174.861 176.300 0.037 0.000 1.025 34 R CA -1.264 54.858 56.100 0.036 0.000 0.982 34 R CB 2.733 33.106 30.300 0.123 0.000 1.185 34 R HN -0.557 7.594 8.270 0.115 0.188 0.484 35 R N -0.044 120.473 120.500 0.030 0.000 2.629 35 R HA 0.179 4.535 4.340 0.027 0.000 0.408 35 R C -0.689 175.629 176.300 0.030 0.000 1.057 35 R CA -0.086 56.029 56.100 0.025 0.000 1.119 35 R CB -0.255 30.053 30.300 0.012 0.000 1.403 35 R HN 0.348 8.636 8.270 0.030 0.000 0.576 36 D N 0.824 121.249 120.400 0.042 0.000 3.206 36 D HA -0.053 4.605 4.640 0.030 0.000 0.267 36 D C 0.185 176.510 176.300 0.041 0.000 1.506 36 D CA -0.148 53.876 54.000 0.039 0.000 1.173 36 D CB 0.664 41.492 40.800 0.046 0.000 1.141 36 D HN -0.070 8.272 8.370 0.053 0.059 0.350 37 N N -3.252 115.480 118.700 0.054 0.000 2.482 37 N HA -0.082 4.683 4.740 0.041 0.000 0.323 37 N C -1.015 174.531 175.510 0.060 0.000 0.737 37 N CA 0.538 53.616 53.050 0.047 0.000 0.805 37 N CB 1.121 39.629 38.487 0.034 0.000 2.448 37 N HN -0.408 8.013 8.380 0.068 0.000 1.180 38 M N -0.218 119.429 119.600 0.078 0.000 2.095 38 M HA -0.141 4.384 4.480 0.075 0.000 0.254 38 M C -1.138 175.236 176.300 0.123 0.000 1.249 38 M CA 1.364 56.724 55.300 0.100 0.000 1.084 38 M CB 0.878 33.556 32.600 0.130 0.000 1.327 38 M HN -0.642 7.824 8.290 0.075 -0.131 0.416 39 K N 0.255 120.732 120.400 0.129 0.000 2.427 39 K HA 0.167 4.552 4.320 0.108 0.000 0.252 39 K C -1.582 175.104 176.600 0.144 0.000 0.931 39 K CA -0.976 55.362 56.287 0.085 0.000 0.793 39 K CB 2.762 35.247 32.500 -0.024 0.000 1.211 39 K HN -0.066 8.263 8.250 0.131 0.000 0.426 40 W N 0.565 121.865 121.300 -0.001 0.000 2.767 40 W HA 0.337 5.048 4.660 0.024 -0.037 0.375 40 W C -2.502 173.958 176.519 -0.098 0.000 1.461 40 W CA -2.425 54.903 57.345 -0.029 0.000 1.415 40 W CB 1.876 31.302 29.460 -0.057 0.000 1.581 40 W HN 0.043 8.237 8.180 0.023 0.000 0.672 41 c N -2.795 115.739 118.600 -0.111 0.000 3.170 41 c HA 0.426 4.199 4.570 -1.328 0.000 0.319 41 c C -1.500 172.305 174.090 -0.474 0.000 1.260 41 c CA -0.991 54.913 56.329 -0.709 0.000 1.374 41 c CB 3.000 45.228 42.510 -0.470 0.000 1.739 41 c HN 0.248 8.538 8.230 0.290 0.113 0.479 42 G N 1.359 109.411 108.800 -1.247 0.000 2.467 42 G HA2 0.090 4.412 3.960 0.394 0.000 0.257 42 G HA3 0.090 4.300 3.960 0.416 0.000 0.257 42 G C -0.213 174.569 174.900 -0.196 0.000 1.227 42 G CA 0.139 45.164 45.100 -0.125 0.000 0.835 42 G HN 0.459 6.743 8.290 -3.343 0.000 0.556 43 T N -0.266 114.261 114.554 -0.045 0.000 3.069 43 T HA 0.112 4.378 4.350 -0.140 0.000 0.252 43 T C 0.071 174.765 174.700 -0.011 0.000 1.053 43 T CA -0.482 61.566 62.100 -0.087 0.000 0.964 43 T CB 0.833 69.621 68.868 -0.133 0.000 1.005 43 T HN 0.142 8.389 8.240 0.012 0.000 0.532 44 T N 0.538 115.141 114.554 0.082 0.000 2.919 44 T HA 0.172 4.521 4.350 -0.002 0.000 0.282 44 T C 0.215 175.042 174.700 0.210 0.000 1.020 44 T CA -2.370 59.779 62.100 0.080 0.000 0.994 44 T CB 2.379 71.279 68.868 0.053 0.000 1.180 44 T HN -0.837 7.438 8.240 0.145 0.052 0.566 45 Q N -1.866 118.015 119.800 0.135 0.000 2.319 45 Q HA 0.095 4.648 4.340 0.356 0.000 0.202 45 Q C -0.334 175.803 176.000 0.229 0.000 0.896 45 Q CA 0.697 56.623 55.803 0.206 0.000 0.942 45 Q CB 0.871 29.647 28.738 0.064 0.000 1.083 45 Q HN 0.460 8.767 8.270 0.062 0.000 0.510 46 N N -0.887 117.944 118.700 0.218 0.000 2.722 46 N HA 0.214 5.087 4.740 0.221 0.000 0.242 46 N C -0.779 174.898 175.510 0.277 0.000 1.398 46 N CA -0.451 52.728 53.050 0.215 0.000 0.755 46 N CB 0.158 38.725 38.487 0.133 0.000 1.268 46 N HN -0.610 7.934 8.380 0.194 -0.047 0.522 47 Y N 5.842 126.304 120.300 0.271 0.000 2.165 47 Y HA -0.348 4.396 4.550 0.324 0.000 0.286 47 Y C 1.206 177.244 175.900 0.230 0.000 1.155 47 Y CA 2.998 61.295 58.100 0.327 0.000 1.164 47 Y CB 0.364 39.133 38.460 0.517 0.000 0.978 47 Y HN 0.340 8.939 8.280 0.531 0.000 0.513 48 D N -2.030 118.646 120.400 0.460 0.000 2.221 48 D HA -0.261 4.569 4.640 0.317 0.000 0.204 48 D C 0.409 176.830 176.300 0.201 0.000 0.982 48 D CA 2.657 56.828 54.000 0.285 0.000 0.857 48 D CB -0.047 40.849 40.800 0.161 0.000 0.934 48 D HN 0.054 8.668 8.370 0.406 0.000 0.475 49 A N -4.391 118.531 122.820 0.170 0.000 2.508 49 A HA 0.030 4.406 4.320 0.093 0.000 0.257 49 A C -0.258 177.373 177.584 0.078 0.000 1.226 49 A CA 0.437 52.536 52.037 0.104 0.000 0.947 49 A CB 1.317 20.367 19.000 0.084 0.000 1.079 49 A HN -0.433 7.680 8.150 0.198 0.156 0.531 50 D N -1.883 118.562 120.400 0.076 0.000 2.929 50 D HA 0.126 4.768 4.640 0.005 0.000 0.291 50 D C -0.612 175.642 176.300 -0.077 0.000 1.086 50 D CA 0.973 54.972 54.000 -0.002 0.000 0.971 50 D CB 2.296 43.094 40.800 -0.003 0.000 1.275 50 D HN -0.279 7.965 8.370 0.132 0.205 0.469 51 Q N -2.954 116.719 119.800 -0.212 0.000 2.464 51 Q HA -0.414 3.656 4.340 -0.451 0.000 0.286 51 Q C -1.917 173.881 176.000 -0.338 0.000 1.343 51 Q CA 0.986 56.606 55.803 -0.304 0.000 0.772 51 Q CB -1.107 27.620 28.738 -0.017 0.000 1.160 51 Q HN -0.150 7.880 8.270 -0.208 0.115 0.422 52 K N -1.437 118.647 120.400 -0.527 0.000 2.545 52 K HA 0.301 4.543 4.320 -0.131 0.000 0.252 52 K C -1.766 174.752 176.600 -0.136 0.000 0.948 52 K CA -1.092 55.054 56.287 -0.235 0.000 0.827 52 K CB 2.441 34.837 32.500 -0.175 0.000 1.128 52 K HN -0.318 7.430 8.250 -0.837 0.000 0.429 53 F N 2.117 121.949 119.950 -0.197 0.000 2.746 53 F HA 0.935 5.641 4.527 0.151 -0.087 0.378 53 F C -1.545 174.154 175.800 -0.168 0.000 1.165 53 F CA -2.912 55.077 58.000 -0.018 0.000 1.089 53 F CB 3.060 42.027 39.000 -0.055 0.000 1.439 53 F HN 0.163 8.389 8.300 -0.123 0.000 0.516 54 G N -3.809 104.854 108.800 -0.228 0.000 2.634 54 G HA2 0.191 3.515 3.960 -1.060 0.000 0.309 54 G HA3 0.191 3.940 3.960 -0.351 0.000 0.309 54 G C -2.519 172.090 174.900 -0.485 0.000 1.299 54 G CA -0.191 44.558 45.100 -0.585 0.000 0.798 54 G HN -0.222 8.279 8.290 0.351 0.000 0.490 55 F N -1.702 118.300 119.950 0.086 0.000 2.509 55 F HA 0.250 4.925 4.527 0.248 0.000 0.334 55 F C -1.491 174.342 175.800 0.056 0.000 1.060 55 F CA -0.853 57.226 58.000 0.132 0.000 0.997 55 F CB 3.484 42.535 39.000 0.085 0.000 1.271 55 F HN -0.792 7.539 8.300 0.052 0.000 0.488 56 c N 1.945 120.692 118.600 0.245 0.000 3.094 56 c HA 0.462 5.086 4.570 0.089 0.000 0.262 56 c C -2.323 171.832 174.090 0.109 0.000 1.459 56 c CA -3.714 52.689 56.329 0.123 0.000 1.570 56 c CB -0.857 41.698 42.510 0.075 0.000 2.056 56 c HN 0.200 8.616 8.230 0.309 0.000 0.499 57 P HA 0.012 4.468 4.420 0.059 0.000 0.257 57 P C -1.388 175.939 177.300 0.046 0.000 1.359 57 P CA 0.454 63.593 63.100 0.064 0.000 1.239 57 P CB -1.086 30.642 31.700 0.047 0.000 1.549 58 M N 1.948 121.573 119.600 0.042 0.000 3.644 58 M HA 0.091 4.587 4.480 0.027 0.000 0.311 58 M C -2.127 174.188 176.300 0.025 0.000 1.411 58 M CA -0.880 54.440 55.300 0.033 0.000 0.878 58 M CB 2.751 35.377 32.600 0.043 0.000 1.848 58 M HN -0.178 8.139 8.290 0.046 0.000 0.502 59 A N 0.000 122.832 122.820 0.019 0.000 0.000 59 A HA 0.000 4.327 4.320 0.012 0.000 0.000 59 A CA 0.000 52.044 52.037 0.012 0.000 0.000 59 A CB 0.000 19.006 19.000 0.009 0.000 0.000 59 A HN 0.000 8.162 8.150 0.021 0.000 0.000