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 1we9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQCG ACGESYAADE FWICCDLCEM WFHGKCVKIT PARAEHIKQY DATA SEQUENCE KCPSCSNKSG PSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.973 3.960 0.022 0.000 0.244 1 G C 0.000 174.907 174.900 0.011 0.000 0.946 1 G CA 0.000 45.110 45.100 0.017 0.000 0.502 2 S N -0.033 115.671 115.700 0.006 0.000 2.554 2 S HA -0.050 4.423 4.470 0.005 0.000 0.227 2 S C 0.465 175.065 174.600 0.001 0.000 1.050 2 S CA -0.015 58.187 58.200 0.004 0.000 0.927 2 S CB 0.542 63.743 63.200 0.002 0.000 0.859 2 S HN -0.075 8.237 8.310 0.005 0.000 0.494 3 S N 4.401 120.100 115.700 -0.002 0.000 2.537 3 S HA 0.028 4.493 4.470 -0.008 0.000 0.286 3 S C 1.284 175.882 174.600 -0.003 0.000 1.299 3 S CA 0.605 58.801 58.200 -0.007 0.000 1.067 3 S CB 0.828 64.018 63.200 -0.017 0.000 0.864 3 S HN -0.412 7.897 8.310 -0.002 0.000 0.494 4 G N 4.266 113.065 108.800 -0.002 0.000 2.770 4 G HA2 -0.055 3.909 3.960 0.005 0.000 0.212 4 G HA3 -0.055 3.907 3.960 0.003 0.000 0.212 4 G C -0.548 174.354 174.900 0.003 0.000 1.357 4 G CA 0.297 45.399 45.100 0.003 0.000 0.837 4 G HN 0.246 8.533 8.290 -0.004 0.000 0.610 5 S N 1.374 117.075 115.700 0.002 0.000 2.548 5 S HA 0.031 4.507 4.470 0.011 0.000 0.277 5 S C -0.688 173.905 174.600 -0.011 0.000 1.315 5 S CA 0.586 58.789 58.200 0.004 0.000 1.050 5 S CB 0.387 63.594 63.200 0.010 0.000 0.918 5 S HN -0.109 8.202 8.310 0.001 0.000 0.497 6 S N 3.797 119.487 115.700 -0.017 0.000 2.627 6 S HA 0.063 4.491 4.470 -0.070 0.000 0.268 6 S C -0.763 173.778 174.600 -0.098 0.000 1.130 6 S CA -0.368 57.798 58.200 -0.057 0.000 0.819 6 S CB 1.467 64.639 63.200 -0.047 0.000 1.100 6 S HN -0.119 8.189 8.310 -0.003 0.000 0.465 7 G N 0.648 109.311 108.800 -0.227 0.000 2.414 7 G HA2 -0.013 3.600 3.960 -0.579 0.000 0.236 7 G HA3 -0.013 3.451 3.960 -0.828 0.000 0.236 7 G C -1.716 173.000 174.900 -0.307 0.000 1.293 7 G CA 0.085 44.865 45.100 -0.533 0.000 0.869 7 G HN 0.075 8.237 8.290 -0.213 0.000 0.556 8 Q N 1.750 121.384 119.800 -0.275 0.000 2.263 8 Q HA 0.305 4.853 4.340 -0.000 -0.208 0.266 8 Q C -0.784 175.246 176.000 0.049 0.000 1.002 8 Q CA -1.665 54.115 55.803 -0.038 0.000 0.790 8 Q CB 3.870 32.634 28.738 0.042 0.000 1.272 8 Q HN 0.015 8.085 8.270 -0.335 0.000 0.435 9 C N 5.470 124.815 119.300 0.074 0.000 2.590 9 C HA -0.113 4.618 4.460 0.141 -0.187 0.411 9 C C 1.808 176.929 174.990 0.217 0.000 1.420 9 C CA 0.383 59.444 59.018 0.071 0.000 1.643 9 C CB 0.145 27.703 27.740 -0.303 0.000 2.528 9 C HN 0.545 8.833 8.230 0.096 0.000 0.606 10 G N 5.078 114.143 108.800 0.442 0.000 2.442 10 G HA2 -0.367 3.770 3.960 0.294 0.000 0.219 10 G HA3 -0.367 3.957 3.960 0.606 0.000 0.219 10 G C -0.141 174.873 174.900 0.189 0.000 1.141 10 G CA 1.660 46.997 45.100 0.395 0.000 0.763 10 G HN 0.382 9.034 8.290 0.605 0.000 0.554 11 A N -0.946 121.956 122.820 0.137 0.000 1.841 11 A HA -0.235 4.074 4.320 -0.020 0.000 0.216 11 A C 0.611 178.226 177.584 0.050 0.000 1.199 11 A CA 2.574 54.627 52.037 0.027 0.000 0.621 11 A CB -0.231 18.764 19.000 -0.008 0.000 0.835 11 A HN -0.376 7.908 8.150 0.246 0.014 0.445 12 C N -5.798 113.548 119.300 0.077 0.000 2.378 12 C HA 0.128 4.617 4.460 0.048 0.000 0.389 12 C C 0.866 175.903 174.990 0.080 0.000 1.394 12 C CA -0.710 58.349 59.018 0.068 0.000 2.275 12 C CB 1.281 29.058 27.740 0.062 0.000 2.567 12 C HN -0.566 7.721 8.230 0.095 0.000 0.556 13 G N 1.512 110.376 108.800 0.107 0.000 2.427 13 G HA2 -0.302 3.728 3.960 0.107 0.000 0.193 13 G HA3 -0.302 3.709 3.960 0.085 0.000 0.193 13 G C -0.513 174.445 174.900 0.096 0.000 1.086 13 G CA -0.204 44.956 45.100 0.100 0.000 0.818 13 G HN -0.085 8.283 8.290 0.130 0.000 0.490 14 E N -1.387 118.896 120.200 0.138 0.000 2.405 14 E HA 0.044 4.429 4.350 0.058 0.000 0.253 14 E C -0.739 175.942 176.600 0.135 0.000 1.257 14 E CA -0.319 56.139 56.400 0.097 0.000 0.960 14 E CB 1.269 30.974 29.700 0.008 0.000 1.077 14 E HN -0.303 8.188 8.360 0.220 0.000 0.512 15 S N -1.752 114.020 115.700 0.119 0.000 2.601 15 S HA -0.038 4.503 4.470 0.119 0.000 0.271 15 S C -0.158 174.602 174.600 0.267 0.000 1.305 15 S CA -0.123 58.165 58.200 0.146 0.000 1.022 15 S CB 0.699 63.958 63.200 0.099 0.000 0.940 15 S HN 0.037 8.393 8.310 0.077 0.000 0.525 16 Y N 7.552 127.904 120.300 0.088 0.000 2.683 16 Y HA -0.231 4.390 4.550 0.117 0.000 0.355 16 Y C -1.447 174.488 175.900 0.057 0.000 1.199 16 Y CA 0.781 58.889 58.100 0.013 0.000 1.654 16 Y CB -0.732 37.592 38.460 -0.227 0.000 1.361 16 Y HN 0.486 8.898 8.280 0.221 0.000 0.493 17 A N 6.751 129.791 122.820 0.367 0.000 2.330 17 A HA 0.338 4.796 4.320 0.231 0.000 0.327 17 A C -2.035 175.724 177.584 0.292 0.000 1.155 17 A CA -1.107 51.103 52.037 0.290 0.000 0.803 17 A CB 2.880 22.014 19.000 0.223 0.000 1.208 17 A HN -0.275 8.215 8.150 0.568 0.000 0.477 18 A N 2.524 125.467 122.820 0.205 0.000 3.117 18 A HA 0.018 4.431 4.320 0.155 0.000 0.255 18 A C -1.372 176.316 177.584 0.174 0.000 1.583 18 A CA 0.039 52.177 52.037 0.168 0.000 1.234 18 A CB -1.907 17.161 19.000 0.113 0.000 1.076 18 A HN 0.613 8.865 8.150 0.171 0.000 0.653 19 D N -0.164 120.373 120.400 0.229 0.000 2.954 19 D HA 0.005 4.731 4.640 0.145 0.000 0.266 19 D C 0.096 176.519 176.300 0.205 0.000 1.277 19 D CA -0.143 53.960 54.000 0.173 0.000 1.130 19 D CB 1.056 41.924 40.800 0.114 0.000 1.440 19 D HN -0.271 8.195 8.370 0.314 0.092 0.427 20 E N -0.019 120.304 120.200 0.204 0.000 2.447 20 E HA -0.065 4.324 4.350 0.065 0.000 0.259 20 E C -0.667 176.099 176.600 0.277 0.000 1.196 20 E CA 0.517 56.973 56.400 0.093 0.000 0.995 20 E CB 0.445 30.002 29.700 -0.239 0.000 0.974 20 E HN -0.086 8.402 8.360 0.214 0.000 0.465 21 F N 2.297 122.264 119.950 0.030 0.000 2.371 21 F HA 0.278 4.966 4.527 0.267 0.000 0.363 21 F C -1.431 174.450 175.800 0.134 0.000 1.122 21 F CA -1.808 56.278 58.000 0.143 0.000 1.129 21 F CB 0.507 39.554 39.000 0.078 0.000 1.173 21 F HN 0.062 8.448 8.300 0.145 0.000 0.489 22 W N 7.260 128.455 121.300 -0.176 0.000 2.375 22 W HA 0.308 4.941 4.660 -0.284 -0.144 0.336 22 W C -0.377 175.888 176.519 -0.423 0.000 1.160 22 W CA -1.062 56.114 57.345 -0.281 0.000 1.266 22 W CB 1.449 30.864 29.460 -0.075 0.000 1.195 22 W HN -0.237 8.393 8.180 0.751 0.000 0.599 23 I N -2.474 118.051 120.570 -0.075 0.000 2.676 23 I HA 0.353 4.572 4.170 0.081 0.000 0.309 23 I C -1.003 175.230 176.117 0.193 0.000 0.990 23 I CA -2.125 59.207 61.300 0.053 0.000 1.168 23 I CB 3.119 41.174 38.000 0.092 0.000 1.343 23 I HN 0.055 8.153 8.210 0.010 0.119 0.482 24 C N 3.116 122.544 119.300 0.213 0.000 2.319 24 C HA 0.404 4.932 4.460 0.114 0.000 0.323 24 C C -0.857 174.226 174.990 0.154 0.000 1.277 24 C CA -0.608 58.503 59.018 0.156 0.000 1.517 24 C CB 0.945 28.765 27.740 0.134 0.000 2.206 24 C HN 0.130 8.508 8.230 0.247 0.000 0.486 25 C N 6.301 125.664 119.300 0.105 0.000 2.335 25 C HA 0.574 5.281 4.460 0.071 -0.204 0.363 25 C C 0.360 175.360 174.990 0.018 0.000 1.198 25 C CA -1.130 57.931 59.018 0.072 0.000 2.279 25 C CB 2.614 30.416 27.740 0.103 0.000 2.334 25 C HN 0.683 8.951 8.230 0.063 0.000 0.559 26 D N 1.941 122.337 120.400 -0.006 0.000 2.525 26 D HA 0.053 4.688 4.640 -0.008 0.000 0.248 26 D C 0.912 177.195 176.300 -0.028 0.000 1.000 26 D CA 1.915 55.906 54.000 -0.014 0.000 0.923 26 D CB 1.104 41.897 40.800 -0.012 0.000 1.101 26 D HN 0.484 8.839 8.370 -0.026 0.000 0.493 27 L N -0.495 120.706 121.223 -0.035 0.000 1.950 27 L HA -0.264 4.055 4.340 -0.034 0.000 0.210 27 L C 1.598 178.445 176.870 -0.038 0.000 1.079 27 L CA 3.411 58.230 54.840 -0.036 0.000 0.754 27 L CB -0.140 41.894 42.059 -0.042 0.000 0.889 27 L HN -0.315 7.889 8.230 -0.043 0.000 0.433 28 C N -7.299 111.982 119.300 -0.032 0.000 2.551 28 C HA 0.156 4.580 4.460 -0.059 0.000 0.277 28 C C -0.350 174.578 174.990 -0.103 0.000 1.349 28 C CA -0.966 58.021 59.018 -0.052 0.000 1.750 28 C CB 0.957 28.687 27.740 -0.017 0.000 2.058 28 C HN -0.324 7.897 8.230 -0.016 0.000 0.518 29 E N -1.254 118.899 120.200 -0.079 0.000 2.320 29 E HA -0.488 3.904 4.350 -0.066 -0.082 0.234 29 E C -0.894 175.537 176.600 -0.282 0.000 1.183 29 E CA 0.656 56.983 56.400 -0.122 0.000 0.713 29 E CB -2.521 27.112 29.700 -0.113 0.000 1.226 29 E HN -0.305 8.036 8.360 -0.032 0.000 0.382 30 M N -1.162 118.228 119.600 -0.349 0.000 2.154 30 M HA 0.065 3.961 4.480 -0.974 0.000 0.251 30 M C -1.043 174.730 176.300 -0.879 0.000 1.200 30 M CA 0.266 55.084 55.300 -0.804 0.000 0.967 30 M CB 2.824 34.945 32.600 -0.798 0.000 1.362 30 M HN -0.936 7.265 8.290 -0.148 0.000 0.522 31 W N -2.282 118.527 121.300 -0.818 0.000 2.376 31 W HA 0.430 4.895 4.660 -0.325 0.000 0.312 31 W C -1.711 174.324 176.519 -0.807 0.000 1.060 31 W CA -3.176 53.845 57.345 -0.541 0.000 1.221 31 W CB -0.119 29.200 29.460 -0.234 0.000 1.281 31 W HN -0.070 7.158 8.180 -1.586 0.000 0.456 32 F N -0.978 119.106 119.950 0.223 0.000 2.824 32 F HA 0.415 4.708 4.527 -0.389 0.000 0.330 32 F C -0.534 174.985 175.800 -0.468 0.000 1.175 32 F CA -1.735 56.148 58.000 -0.196 0.000 0.974 32 F CB 4.350 43.293 39.000 -0.094 0.000 1.430 32 F HN -0.290 8.094 8.300 0.140 0.000 0.507 33 H N -0.628 118.363 119.070 -0.131 0.000 2.489 33 H HA 0.352 4.633 4.556 -0.672 -0.128 0.343 33 H C 1.228 176.333 175.328 -0.371 0.000 1.086 33 H CA -1.440 54.329 56.048 -0.466 0.000 1.198 33 H CB 2.167 31.606 29.762 -0.538 0.000 1.490 33 H HN 0.614 8.767 8.280 -0.212 0.000 0.504 34 G N 4.268 112.747 108.800 -0.534 0.000 2.681 34 G HA2 -0.538 3.202 3.960 -0.365 0.000 0.220 34 G HA3 -0.538 3.230 3.960 -0.320 0.000 0.220 34 G C 0.812 175.668 174.900 -0.074 0.000 1.210 34 G CA 2.789 47.666 45.100 -0.372 0.000 0.783 34 G HN 1.017 8.672 8.290 -0.880 0.107 0.609 35 K N 0.639 121.026 120.400 -0.023 0.000 2.152 35 K HA -0.243 4.079 4.320 0.004 0.000 0.206 35 K C 2.090 178.671 176.600 -0.032 0.000 1.048 35 K CA 2.471 58.750 56.287 -0.013 0.000 0.933 35 K CB -1.720 30.769 32.500 -0.019 0.000 0.721 35 K HN 0.300 8.537 8.250 -0.021 0.000 0.447 36 C N -0.878 118.403 119.300 -0.031 0.000 2.457 36 C HA -0.090 4.355 4.460 -0.024 0.000 0.278 36 C C 1.189 176.141 174.990 -0.063 0.000 1.309 36 C CA 2.471 61.472 59.018 -0.029 0.000 1.735 36 C CB -0.803 26.942 27.740 0.009 0.000 1.992 36 C HN -0.350 7.736 8.230 -0.030 0.126 0.493 37 V N -5.161 114.714 119.914 -0.066 0.000 3.499 37 V HA 0.081 4.161 4.120 -0.066 0.000 0.308 37 V C -0.244 175.807 176.094 -0.071 0.000 1.319 37 V CA -0.918 61.354 62.300 -0.047 0.000 1.194 37 V CB -1.518 30.331 31.823 0.044 0.000 1.072 37 V HN 0.032 7.980 8.190 -0.067 0.201 0.426 38 K N -3.297 117.062 120.400 -0.069 0.000 3.162 38 K HA -0.395 3.896 4.320 -0.048 0.000 0.268 38 K C -1.608 174.922 176.600 -0.118 0.000 1.062 38 K CA 1.093 57.337 56.287 -0.071 0.000 0.769 38 K CB -2.669 29.801 32.500 -0.050 0.000 1.274 38 K HN -0.537 7.472 8.250 -0.055 0.208 0.478 39 I N -2.042 118.477 120.570 -0.084 0.000 2.722 39 I HA 0.206 4.326 4.170 -0.084 0.000 0.295 39 I C -1.593 174.594 176.117 0.116 0.000 1.161 39 I CA -1.827 59.446 61.300 -0.044 0.000 1.032 39 I CB 4.067 42.005 38.000 -0.103 0.000 1.244 39 I HN 0.017 8.089 8.210 -0.051 0.107 0.421 40 T N 0.772 115.386 114.554 0.100 0.000 2.913 40 T HA 0.355 4.779 4.350 0.124 0.000 0.287 40 T C -0.201 174.549 174.700 0.083 0.000 1.008 40 T CA -3.560 58.600 62.100 0.101 0.000 1.067 40 T CB 0.253 69.130 68.868 0.016 0.000 0.996 40 T HN 0.091 8.353 8.240 0.038 0.000 0.513 41 P HA -0.038 3.393 4.420 -1.648 0.000 0.226 41 P C -0.581 176.452 177.300 -0.445 0.000 1.153 41 P CA 1.807 64.584 63.100 -0.538 0.000 0.777 41 P CB -0.152 31.438 31.700 -0.184 0.000 0.794 42 A N -3.225 119.484 122.820 -0.185 0.000 1.956 42 A HA 0.066 4.312 4.320 -0.123 0.000 0.212 42 A C 2.007 179.585 177.584 -0.011 0.000 1.188 42 A CA 1.095 53.074 52.037 -0.096 0.000 0.675 42 A CB -0.171 18.807 19.000 -0.037 0.000 0.845 42 A HN -0.090 7.941 8.150 -0.112 0.052 0.455 43 R N 0.788 121.286 120.500 -0.003 0.000 2.092 43 R HA -0.293 4.140 4.340 0.154 0.000 0.231 43 R C 1.786 178.157 176.300 0.119 0.000 1.119 43 R CA 2.708 58.854 56.100 0.076 0.000 0.970 43 R CB 0.060 30.359 30.300 -0.002 0.000 0.864 43 R HN -0.491 7.757 8.270 -0.036 0.000 0.440 44 A N -2.020 120.805 122.820 0.009 0.000 1.985 44 A HA -0.322 4.090 4.320 0.153 0.000 0.223 44 A C 2.505 180.117 177.584 0.048 0.000 1.189 44 A CA 2.973 55.040 52.037 0.050 0.000 0.658 44 A CB -1.224 17.703 19.000 -0.121 0.000 0.820 44 A HN -0.211 7.896 8.150 -0.072 0.000 0.464 45 E N -2.359 117.835 120.200 -0.011 0.000 2.070 45 E HA -0.400 3.905 4.350 -0.075 0.000 0.197 45 E C 1.813 178.351 176.600 -0.104 0.000 1.004 45 E CA 2.477 58.824 56.400 -0.088 0.000 0.805 45 E CB -0.216 29.369 29.700 -0.191 0.000 0.744 45 E HN -0.488 7.830 8.360 -0.037 0.021 0.451 46 H N -5.427 113.643 119.070 -0.001 0.000 2.547 46 H HA -0.024 4.541 4.556 0.014 0.000 0.272 46 H C -0.415 174.934 175.328 0.035 0.000 0.989 46 H CA 0.705 56.761 56.048 0.014 0.000 1.214 46 H CB 0.674 30.440 29.762 0.006 0.000 1.389 46 H HN -0.059 8.309 8.280 0.311 0.099 0.577 47 I N -0.029 120.639 120.570 0.163 0.000 2.365 47 I HA -0.068 4.192 4.170 0.150 0.000 0.291 47 I C -1.068 175.134 176.117 0.141 0.000 1.004 47 I CA -0.121 61.270 61.300 0.152 0.000 1.311 47 I CB 0.701 38.795 38.000 0.157 0.000 1.401 47 I HN -0.545 7.547 8.210 0.155 0.211 0.491 48 K N 6.875 127.357 120.400 0.138 0.000 2.616 48 K HA 0.183 4.574 4.320 0.120 0.000 0.241 48 K C -0.749 175.924 176.600 0.123 0.000 0.961 48 K CA -0.846 55.511 56.287 0.116 0.000 0.942 48 K CB 0.452 33.000 32.500 0.080 0.000 1.153 48 K HN 0.246 8.582 8.250 0.142 0.000 0.452 49 Q N 0.496 120.381 119.800 0.142 0.000 2.451 49 Q HA -0.434 4.115 4.340 0.124 -0.134 0.292 49 Q C -1.039 175.043 176.000 0.137 0.000 1.390 49 Q CA 0.431 56.306 55.803 0.120 0.000 0.753 49 Q CB -2.976 25.804 28.738 0.069 0.000 1.128 49 Q HN 0.351 8.717 8.270 0.159 0.000 0.402 50 Y N 0.872 121.221 120.300 0.082 0.000 2.457 50 Y HA -0.193 4.393 4.550 0.060 0.000 0.341 50 Y C -1.159 174.776 175.900 0.059 0.000 1.240 50 Y CA -0.209 57.934 58.100 0.072 0.000 1.437 50 Y CB 1.242 39.755 38.460 0.088 0.000 1.328 50 Y HN -0.112 8.367 8.280 0.332 0.000 0.588 51 K N 7.506 127.308 120.400 -0.996 0.000 2.171 51 K HA 0.018 4.069 4.320 -0.448 0.000 0.274 51 K C -0.737 175.119 176.600 -1.241 0.000 1.110 51 K CA -0.815 54.973 56.287 -0.831 0.000 0.952 51 K CB -0.853 31.372 32.500 -0.460 0.000 1.309 51 K HN 0.139 7.903 8.250 -0.810 0.000 0.414 52 C N 5.883 124.803 119.300 -0.633 0.000 2.740 52 C HA -0.063 4.405 4.460 0.013 0.000 0.399 52 C C -0.199 174.635 174.990 -0.261 0.000 1.257 52 C CA -1.937 56.924 59.018 -0.262 0.000 1.844 52 C CB -0.901 26.829 27.740 -0.016 0.000 2.682 52 C HN 0.125 8.141 8.230 -0.356 0.000 0.661 53 P HA -0.206 4.167 4.420 -0.078 0.000 0.226 53 P C 1.368 178.559 177.300 -0.181 0.000 1.153 53 P CA 2.121 65.137 63.100 -0.140 0.000 0.777 53 P CB -0.027 31.599 31.700 -0.123 0.000 0.794 54 S N -1.162 114.378 115.700 -0.267 0.000 2.402 54 S HA -0.189 4.194 4.470 -0.146 0.000 0.229 54 S C 1.837 176.387 174.600 -0.083 0.000 1.021 54 S CA 2.791 60.890 58.200 -0.168 0.000 0.974 54 S CB 0.052 63.173 63.200 -0.132 0.000 0.800 54 S HN -0.440 7.583 8.310 -0.396 0.050 0.484 55 C N 0.299 119.546 119.300 -0.089 0.000 2.611 55 C HA 0.076 4.508 4.460 -0.046 0.000 0.283 55 C C 1.773 176.716 174.990 -0.077 0.000 1.340 55 C CA 1.860 60.837 59.018 -0.069 0.000 1.716 55 C CB -0.813 26.886 27.740 -0.069 0.000 2.134 55 C HN -0.531 7.611 8.230 -0.121 0.015 0.526 56 S N 1.572 117.207 115.700 -0.108 0.000 2.409 56 S HA -0.471 3.949 4.470 -0.085 0.000 0.237 56 S C 0.931 175.497 174.600 -0.056 0.000 1.060 56 S CA 3.845 61.992 58.200 -0.089 0.000 1.052 56 S CB -0.373 62.769 63.200 -0.098 0.000 0.871 56 S HN 0.001 8.223 8.310 -0.148 0.000 0.465 57 N N 0.070 118.737 118.700 -0.055 0.000 2.069 57 N HA -0.295 4.425 4.740 -0.033 0.000 0.191 57 N C 0.479 175.970 175.510 -0.031 0.000 1.031 57 N CA 2.178 55.205 53.050 -0.040 0.000 0.852 57 N CB 0.464 38.925 38.487 -0.042 0.000 1.018 57 N HN -0.815 7.499 8.380 -0.070 0.024 0.423 58 K N 0.235 120.616 120.400 -0.033 0.000 2.586 58 K HA -0.302 4.006 4.320 -0.021 0.000 0.280 58 K C -0.411 176.175 176.600 -0.022 0.000 0.972 58 K CA 1.503 57.775 56.287 -0.025 0.000 1.040 58 K CB 0.038 32.522 32.500 -0.026 0.000 0.870 58 K HN 0.019 8.149 8.250 -0.040 0.096 0.497 59 S N -1.539 114.151 115.700 -0.017 0.000 3.641 59 S HA -0.264 4.199 4.470 -0.012 0.000 0.346 59 S C -0.457 174.134 174.600 -0.014 0.000 1.074 59 S CA 0.210 58.401 58.200 -0.014 0.000 1.026 59 S CB -0.836 62.355 63.200 -0.015 0.000 0.908 59 S HN 0.360 8.661 8.310 -0.015 0.000 0.479 60 G N 0.982 109.773 108.800 -0.014 0.000 2.451 60 G HA2 0.246 4.198 3.960 -0.013 0.000 0.303 60 G HA3 0.246 4.296 3.960 -0.014 -0.098 0.303 60 G C -1.723 173.171 174.900 -0.009 0.000 1.166 60 G CA -1.764 43.328 45.100 -0.013 0.000 0.884 60 G HN -0.642 7.627 8.290 -0.014 0.012 0.514 61 P HA 0.031 4.448 4.420 -0.006 0.000 0.221 61 P C 0.216 177.513 177.300 -0.006 0.000 1.150 61 P CA 1.369 64.466 63.100 -0.006 0.000 0.800 61 P CB 0.441 32.139 31.700 -0.005 0.000 0.787 62 S N -2.526 113.170 115.700 -0.007 0.000 2.470 62 S HA 0.037 4.504 4.470 -0.005 0.000 0.222 62 S C -0.353 174.243 174.600 -0.007 0.000 1.024 62 S CA 1.089 59.285 58.200 -0.006 0.000 0.931 62 S CB 0.873 64.069 63.200 -0.007 0.000 0.791 62 S HN 0.113 8.392 8.310 -0.007 0.027 0.513 63 S N 0.628 116.323 115.700 -0.008 0.000 2.689 63 S HA 0.112 4.578 4.470 -0.007 0.000 0.274 63 S C -0.431 174.163 174.600 -0.010 0.000 1.176 63 S CA -0.171 58.023 58.200 -0.008 0.000 1.014 63 S CB 1.770 64.964 63.200 -0.009 0.000 1.071 63 S HN -0.513 7.705 8.310 -0.009 0.086 0.478 64 G N 0.000 108.795 108.800 -0.008 0.000 5.446 64 G HA2 0.000 nan 3.960 nan 0.000 0.244 64 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 64 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 64 G HN 0.000 8.286 8.290 -0.007 0.000 0.925