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 1spk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQKV KTIFPHTAGN NKTLLSFAQG DVLTLLIPEE KDGWLYGEHD DATA SEQUENCE TTKARGWFPS SYTKLLSGPS SG 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 0.000 1 G HA3 0.000 3.956 3.960 -0.007 0.000 0.000 1 G C 0.000 174.894 174.900 -0.009 0.000 0.000 1 G CA 0.000 45.095 45.100 -0.009 0.000 0.000 2 S N 0.549 116.244 115.700 -0.008 0.000 2.614 2 S HA 0.145 4.609 4.470 -0.009 0.000 0.288 2 S C -0.746 173.851 174.600 -0.005 0.000 1.137 2 S CA -0.085 58.110 58.200 -0.008 0.000 0.992 2 S CB 1.520 64.715 63.200 -0.009 0.000 1.026 2 S HN -0.024 8.282 8.310 -0.007 0.000 0.486 3 S N 5.820 121.518 115.700 -0.004 0.000 2.389 3 S HA 0.184 4.653 4.470 -0.002 0.000 0.201 3 S C 0.328 174.927 174.600 -0.001 0.000 1.422 3 S CA 0.356 58.555 58.200 -0.002 0.000 1.216 3 S CB 0.375 63.574 63.200 -0.001 0.000 1.130 3 S HN 0.374 8.681 8.310 -0.005 0.000 0.465 4 G N 4.732 113.532 108.800 -0.001 0.000 2.569 4 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.259 4 G HA3 -0.336 3.625 3.960 0.001 0.000 0.259 4 G C -0.980 173.920 174.900 -0.000 0.000 1.263 4 G CA -0.162 44.938 45.100 -0.000 0.000 0.928 4 G HN 0.030 8.319 8.290 -0.002 0.000 0.572 5 S N 1.834 117.535 115.700 0.002 0.000 2.566 5 S HA 0.373 4.843 4.470 -0.000 0.000 0.324 5 S C -1.471 173.133 174.600 0.006 0.000 1.081 5 S CA 0.186 58.387 58.200 0.002 0.000 1.105 5 S CB 0.622 63.824 63.200 0.003 0.000 0.981 5 S HN 0.063 8.374 8.310 0.003 0.000 0.464 6 S N 2.552 118.255 115.700 0.005 0.000 2.597 6 S HA 0.112 4.591 4.470 0.013 0.000 0.274 6 S C -0.854 173.750 174.600 0.007 0.000 1.132 6 S CA 0.112 58.317 58.200 0.009 0.000 0.835 6 S CB 1.906 65.112 63.200 0.010 0.000 1.092 6 S HN -0.007 8.304 8.310 0.002 0.000 0.457 7 G N 1.674 110.482 108.800 0.014 0.000 2.412 7 G HA2 -0.401 3.627 3.960 0.022 0.000 0.297 7 G HA3 -0.401 3.549 3.960 0.006 0.014 0.297 7 G C 0.030 174.931 174.900 0.002 0.000 0.965 7 G CA 0.582 45.689 45.100 0.011 0.000 1.134 7 G HN 0.247 8.549 8.290 0.020 0.000 0.511 8 Q N -1.223 118.582 119.800 0.007 0.000 2.616 8 Q HA -0.285 4.050 4.340 -0.010 0.000 0.269 8 Q C -0.220 175.768 176.000 -0.019 0.000 1.148 8 Q CA 1.030 56.831 55.803 -0.003 0.000 1.003 8 Q CB 0.913 29.654 28.738 0.006 0.000 1.322 8 Q HN -0.076 8.204 8.270 0.016 0.000 0.518 9 K N -2.417 117.960 120.400 -0.038 0.000 2.259 9 K HA 0.599 5.020 4.320 -0.081 -0.150 0.252 9 K C -0.799 175.747 176.600 -0.090 0.000 0.936 9 K CA -1.472 54.771 56.287 -0.073 0.000 0.810 9 K CB 2.130 34.582 32.500 -0.080 0.000 1.143 9 K HN -0.021 8.208 8.250 -0.035 0.000 0.427 10 V N -1.862 117.964 119.914 -0.146 0.000 2.914 10 V HA 0.984 5.160 4.120 -0.128 -0.133 0.314 10 V C -2.224 173.714 176.094 -0.260 0.000 1.084 10 V CA -3.262 58.933 62.300 -0.176 0.000 0.963 10 V CB 3.593 35.321 31.823 -0.158 0.000 1.025 10 V HN 0.292 8.371 8.190 -0.186 0.000 0.432 11 K N 2.035 122.290 120.400 -0.242 0.000 2.345 11 K HA 0.714 5.002 4.320 -0.310 -0.154 0.255 11 K C -0.302 176.118 176.600 -0.299 0.000 0.934 11 K CA -2.301 53.826 56.287 -0.266 0.000 0.801 11 K CB 3.821 36.205 32.500 -0.194 0.000 1.137 11 K HN 1.146 9.150 8.250 -0.196 0.128 0.424 12 T N 5.086 119.430 114.554 -0.350 0.000 2.814 12 T HA 0.257 4.611 4.350 -0.283 -0.174 0.297 12 T C 1.149 175.696 174.700 -0.254 0.000 0.956 12 T CA -0.950 60.974 62.100 -0.295 0.000 1.123 12 T CB 0.353 69.026 68.868 -0.326 0.000 0.902 12 T HN -0.026 7.986 8.240 -0.380 0.000 0.528 13 I N -2.278 118.049 120.570 -0.405 0.000 3.783 13 I HA 0.268 4.178 4.170 -0.433 0.000 0.310 13 I C -1.123 174.517 176.117 -0.796 0.000 1.274 13 I CA 0.699 61.585 61.300 -0.690 0.000 1.294 13 I CB 0.834 38.248 38.000 -0.977 0.000 1.051 13 I HN -0.087 7.875 8.210 -0.413 0.000 0.435 14 F N -2.391 117.512 119.950 -0.079 0.000 2.601 14 F HA 0.480 4.967 4.527 -0.067 0.000 0.309 14 F C -2.202 173.656 175.800 0.097 0.000 1.089 14 F CA -3.697 54.242 58.000 -0.103 0.000 0.940 14 F CB 2.273 41.022 39.000 -0.418 0.000 1.273 14 F HN -0.793 7.372 8.300 -0.161 0.039 0.450 15 P HA 0.065 4.673 4.420 0.313 0.000 0.277 15 P C -1.701 175.792 177.300 0.322 0.000 1.240 15 P CA -0.255 63.005 63.100 0.266 0.000 0.798 15 P CB 1.122 32.916 31.700 0.156 0.000 0.979 16 H N 1.985 121.026 119.070 -0.049 0.000 3.288 16 H HA 0.215 4.816 4.556 0.075 0.000 0.337 16 H C -2.313 172.806 175.328 -0.348 0.000 1.363 16 H CA 0.057 56.060 56.048 -0.074 0.000 1.641 16 H CB 2.167 32.032 29.762 0.173 0.000 2.077 16 H HN 0.176 8.357 8.280 -0.166 0.000 0.522 17 T N 6.824 121.119 114.554 -0.432 0.000 2.899 17 T HA 0.206 4.357 4.350 -0.333 0.000 0.284 17 T C 0.169 174.637 174.700 -0.386 0.000 1.004 17 T CA 0.131 62.024 62.100 -0.344 0.000 1.043 17 T CB 1.507 70.268 68.868 -0.179 0.000 1.013 17 T HN 0.054 8.115 8.240 -0.299 0.000 0.518 18 A N 4.932 127.634 122.820 -0.196 0.000 1.844 18 A HA -0.073 4.177 4.320 -0.117 0.000 0.212 18 A C -0.127 177.410 177.584 -0.078 0.000 1.221 18 A CA 1.549 53.527 52.037 -0.099 0.000 0.607 18 A CB 0.059 19.061 19.000 0.004 0.000 0.878 18 A HN 0.329 8.397 8.150 -0.137 0.000 0.451 19 G N -1.015 107.751 108.800 -0.055 0.000 2.851 19 G HA2 -0.203 3.736 3.960 -0.035 0.000 0.272 19 G HA3 -0.203 3.730 3.960 -0.045 0.000 0.272 19 G C -0.172 174.718 174.900 -0.016 0.000 1.100 19 G CA -0.539 44.538 45.100 -0.038 0.000 1.197 19 G HN -0.083 8.177 8.290 -0.050 0.000 0.561 20 N N -0.001 118.694 118.700 -0.008 0.000 1.712 20 N HA -0.395 4.347 4.740 0.002 0.000 0.212 20 N C -0.504 175.014 175.510 0.013 0.000 0.853 20 N CA 1.769 54.820 53.050 0.002 0.000 4.255 20 N CB -0.905 37.582 38.487 -0.000 0.000 0.684 20 N HN 0.341 8.715 8.380 -0.010 0.000 0.241 21 N N 1.756 120.465 118.700 0.014 0.000 2.219 21 N HA -0.135 4.619 4.740 0.024 0.000 0.263 21 N C 0.265 175.807 175.510 0.053 0.000 1.269 21 N CA 0.953 54.020 53.050 0.029 0.000 0.831 21 N CB 0.349 38.854 38.487 0.030 0.000 1.059 21 N HN -0.246 8.056 8.380 0.004 0.081 0.475 22 K N 0.561 120.999 120.400 0.064 0.000 2.498 22 K HA 0.067 4.440 4.320 0.089 0.000 0.207 22 K C -0.705 175.980 176.600 0.142 0.000 1.033 22 K CA 0.536 56.877 56.287 0.090 0.000 1.138 22 K CB -0.254 32.289 32.500 0.071 0.000 0.860 22 K HN 0.300 8.582 8.250 0.053 0.000 0.490 23 T N -5.473 109.172 114.554 0.152 0.000 2.971 23 T HA 0.101 4.640 4.350 0.316 0.000 0.252 23 T C -0.876 174.019 174.700 0.326 0.000 1.022 23 T CA -0.367 61.870 62.100 0.230 0.000 0.980 23 T CB 0.800 69.726 68.868 0.098 0.000 1.044 23 T HN -0.525 7.703 8.240 0.115 0.081 0.501 24 L N 0.170 121.550 121.223 0.261 0.000 2.334 24 L HA 0.533 5.350 4.340 0.487 -0.185 0.273 24 L C -1.016 176.044 176.870 0.316 0.000 1.013 24 L CA -1.715 53.338 54.840 0.355 0.000 0.816 24 L CB 2.672 44.929 42.059 0.330 0.000 1.278 24 L HN -0.912 7.428 8.230 0.185 0.000 0.431 25 L N 1.926 123.413 121.223 0.440 0.000 2.292 25 L HA 0.201 4.720 4.340 0.298 0.000 0.284 25 L C -0.982 176.047 176.870 0.266 0.000 1.065 25 L CA -1.034 54.057 54.840 0.419 0.000 0.806 25 L CB 2.380 44.790 42.059 0.584 0.000 1.175 25 L HN -0.189 8.406 8.230 0.608 0.000 0.431 26 S N 4.707 120.509 115.700 0.169 0.000 2.438 26 S HA 0.228 4.706 4.470 -0.249 -0.157 0.293 26 S C -0.916 173.791 174.600 0.178 0.000 1.141 26 S CA -0.868 57.318 58.200 -0.023 0.000 1.080 26 S CB 0.660 63.841 63.200 -0.031 0.000 0.978 26 S HN 0.156 8.576 8.310 0.183 0.000 0.479 27 F N -1.447 118.638 119.950 0.226 0.000 2.831 27 F HA 0.365 5.112 4.527 0.367 0.000 0.318 27 F C -2.871 173.027 175.800 0.164 0.000 1.174 27 F CA -1.778 56.395 58.000 0.289 0.000 0.918 27 F CB 1.069 40.214 39.000 0.242 0.000 1.364 27 F HN -0.667 7.232 8.300 -0.668 0.000 0.475 28 A N -2.036 121.065 122.820 0.468 0.000 2.356 28 A HA 0.351 4.816 4.320 0.240 0.000 0.323 28 A C -0.871 176.884 177.584 0.284 0.000 1.119 28 A CA -1.748 50.463 52.037 0.290 0.000 0.790 28 A CB 2.693 21.793 19.000 0.167 0.000 1.273 28 A HN 0.203 9.112 8.150 0.463 -0.481 0.452 29 Q N 2.262 122.187 119.800 0.207 0.000 2.269 29 Q HA -0.571 3.848 4.340 0.132 0.000 0.300 29 Q C 0.812 176.828 176.000 0.027 0.000 1.070 29 Q CA 2.188 58.059 55.803 0.113 0.000 0.957 29 Q CB -0.474 28.317 28.738 0.088 0.000 1.131 29 Q HN 0.203 8.584 8.270 0.186 0.000 0.377 30 G N 6.539 115.308 108.800 -0.051 0.000 2.339 30 G HA2 -0.428 3.467 3.960 -0.109 0.000 0.209 30 G HA3 -0.428 3.502 3.960 -0.050 0.000 0.209 30 G C -0.576 174.250 174.900 -0.123 0.000 1.015 30 G CA -0.461 44.589 45.100 -0.083 0.000 0.635 30 G HN 0.617 8.748 8.290 -0.092 0.104 0.499 31 D N 2.594 122.926 120.400 -0.113 0.000 2.474 31 D HA -0.176 4.390 4.640 -0.123 0.000 0.232 31 D C -0.838 175.262 176.300 -0.333 0.000 1.177 31 D CA 2.456 56.340 54.000 -0.193 0.000 0.876 31 D CB 0.800 41.479 40.800 -0.201 0.000 1.208 31 D HN -0.197 8.083 8.370 -0.035 0.068 0.464 32 V N 0.207 119.926 119.914 -0.326 0.000 2.459 32 V HA 0.589 4.670 4.120 -0.353 -0.172 0.295 32 V C -0.953 174.897 176.094 -0.407 0.000 1.029 32 V CA -0.335 61.769 62.300 -0.327 0.000 0.874 32 V CB 1.762 33.462 31.823 -0.205 0.000 0.985 32 V HN 0.244 8.271 8.190 -0.271 0.000 0.438 33 L N 5.453 126.414 121.223 -0.436 0.000 2.365 33 L HA 0.783 5.059 4.340 -0.362 -0.153 0.273 33 L C -0.384 176.342 176.870 -0.239 0.000 1.000 33 L CA -1.966 52.629 54.840 -0.408 0.000 0.819 33 L CB 2.522 44.206 42.059 -0.626 0.000 1.284 33 L HN 0.170 8.142 8.230 -0.430 0.000 0.418 34 T N 4.791 119.251 114.554 -0.155 0.000 2.743 34 T HA 0.282 4.699 4.350 -0.081 -0.116 0.293 34 T C 0.125 174.800 174.700 -0.042 0.000 0.945 34 T CA -0.150 61.898 62.100 -0.085 0.000 1.030 34 T CB 0.274 69.102 68.868 -0.067 0.000 0.912 34 T HN 0.558 8.609 8.240 -0.153 0.098 0.483 35 L N 7.147 128.371 121.223 0.001 0.000 2.452 35 L HA -0.024 4.570 4.340 0.091 -0.199 0.267 35 L C 0.468 177.359 176.870 0.034 0.000 1.188 35 L CA 1.177 56.049 54.840 0.054 0.000 0.821 35 L CB 0.082 42.189 42.059 0.080 0.000 1.102 35 L HN 0.865 9.090 8.230 -0.009 0.000 0.470 36 L N -0.153 121.105 121.223 0.059 0.000 2.586 36 L HA 0.085 4.453 4.340 0.046 0.000 0.204 36 L C -0.207 176.712 176.870 0.082 0.000 1.053 36 L CA 0.709 55.592 54.840 0.071 0.000 0.856 36 L CB 1.240 43.363 42.059 0.107 0.000 1.192 36 L HN -0.134 8.144 8.230 0.081 0.000 0.484 37 I N -6.674 113.958 120.570 0.104 0.000 2.392 37 I HA 0.393 4.607 4.170 0.073 0.000 0.295 37 I C -1.415 174.753 176.117 0.084 0.000 0.985 37 I CA -3.025 58.329 61.300 0.091 0.000 1.221 37 I CB 0.992 39.054 38.000 0.103 0.000 1.366 37 I HN -0.619 7.669 8.210 0.130 0.000 0.467 38 P HA 0.041 4.497 4.420 0.060 0.000 0.236 38 P C -0.587 176.753 177.300 0.067 0.000 1.177 38 P CA 0.994 64.129 63.100 0.059 0.000 0.773 38 P CB 0.441 32.168 31.700 0.044 0.000 0.878 39 E N -0.063 120.184 120.200 0.078 0.000 2.302 39 E HA 0.031 4.422 4.350 0.069 0.000 0.255 39 E C -1.814 174.857 176.600 0.117 0.000 1.099 39 E CA -1.331 55.119 56.400 0.083 0.000 0.929 39 E CB 1.445 31.189 29.700 0.072 0.000 1.203 39 E HN -0.384 7.982 8.360 0.082 0.044 0.459 40 E N -2.269 118.000 120.200 0.115 0.000 2.266 40 E HA 0.219 4.716 4.350 0.204 -0.025 0.268 40 E C -0.812 175.871 176.600 0.138 0.000 0.879 40 E CA -1.871 54.621 56.400 0.153 0.000 0.762 40 E CB 2.318 32.091 29.700 0.121 0.000 1.199 40 E HN 0.108 8.521 8.360 0.089 0.000 0.422 41 K N 3.517 124.025 120.400 0.181 0.000 2.715 41 K HA -0.104 4.182 4.320 -0.057 0.000 0.248 41 K C -0.979 175.648 176.600 0.046 0.000 1.276 41 K CA -0.585 55.695 56.287 -0.011 0.000 1.209 41 K CB -0.909 31.359 32.500 -0.387 0.000 1.509 41 K HN 0.705 9.055 8.250 0.321 0.092 0.261 42 D N 0.163 120.600 120.400 0.062 0.000 2.746 42 D HA -0.252 4.423 4.640 0.058 0.000 0.241 42 D C -0.095 176.304 176.300 0.166 0.000 1.140 42 D CA 1.102 55.150 54.000 0.081 0.000 0.707 42 D CB -1.322 39.502 40.800 0.040 0.000 1.034 42 D HN 0.391 8.735 8.370 0.051 0.056 0.423 43 G N -5.952 102.931 108.800 0.138 0.000 2.399 43 G HA2 -0.359 3.796 3.960 0.059 0.000 0.216 43 G HA3 -0.359 3.650 3.960 0.081 0.000 0.216 43 G C -0.528 174.424 174.900 0.087 0.000 1.096 43 G CA -0.138 45.020 45.100 0.096 0.000 0.650 43 G HN -0.011 8.434 8.290 0.113 -0.088 0.512 44 W N 2.822 124.128 121.300 0.011 0.000 2.150 44 W HA -0.083 4.691 4.660 0.029 -0.097 0.341 44 W C -0.598 175.941 176.519 0.034 0.000 1.276 44 W CA 2.159 59.518 57.345 0.023 0.000 1.238 44 W CB 0.501 29.972 29.460 0.019 0.000 1.128 44 W HN -0.713 7.714 8.180 0.537 0.075 0.581 45 L N -2.280 118.940 121.223 -0.006 0.000 2.354 45 L HA 0.335 4.738 4.340 0.106 0.000 0.264 45 L C -2.090 174.232 176.870 -0.912 0.000 1.008 45 L CA -1.348 53.344 54.840 -0.246 0.000 0.819 45 L CB 4.282 46.290 42.059 -0.085 0.000 1.339 45 L HN 1.142 9.115 8.230 -0.233 0.118 0.420 46 Y N 1.276 121.200 120.300 -0.625 0.000 2.496 46 Y HA 0.718 4.828 4.550 -0.970 -0.142 0.331 46 Y C -0.653 175.157 175.900 -0.150 0.000 1.140 46 Y CA -1.596 56.046 58.100 -0.765 0.000 1.166 46 Y CB 3.765 41.603 38.460 -1.035 0.000 1.249 46 Y HN 0.564 8.820 8.280 -0.040 0.000 0.479 47 G N 0.733 109.279 108.800 -0.423 0.000 2.428 47 G HA2 0.136 4.083 3.960 -0.124 0.000 0.304 47 G HA3 0.136 4.149 3.960 0.109 0.013 0.304 47 G C -3.400 171.311 174.900 -0.315 0.000 1.303 47 G CA 0.524 45.534 45.100 -0.150 0.000 0.825 47 G HN -0.463 7.125 8.290 -1.172 0.000 0.484 48 E N -0.866 119.235 120.200 -0.166 0.000 2.199 48 E HA 0.283 4.540 4.350 -0.155 0.000 0.269 48 E C -1.597 174.962 176.600 -0.068 0.000 0.899 48 E CA -2.297 54.032 56.400 -0.119 0.000 0.772 48 E CB 3.529 33.182 29.700 -0.078 0.000 1.155 48 E HN 0.522 8.754 8.360 -0.119 0.056 0.408 49 H N 7.052 126.071 119.070 -0.085 0.000 2.610 49 H HA 0.048 4.544 4.556 -0.099 0.000 0.336 49 H C -1.011 174.288 175.328 -0.050 0.000 1.087 49 H CA 1.026 57.038 56.048 -0.059 0.000 1.405 49 H CB 1.797 31.563 29.762 0.007 0.000 1.460 49 H HN 0.231 8.576 8.280 0.107 0.000 0.538 50 D N 5.539 126.005 120.400 0.110 0.000 3.038 50 D HA 0.057 4.734 4.640 0.063 0.000 0.243 50 D C -0.717 175.718 176.300 0.225 0.000 1.245 50 D CA -0.200 53.861 54.000 0.101 0.000 0.871 50 D CB -1.047 39.738 40.800 -0.024 0.000 1.089 50 D HN -0.101 8.140 8.370 -0.215 0.000 0.464 51 T N -1.172 113.571 114.554 0.315 0.000 3.646 51 T HA 0.128 4.525 4.350 0.077 0.000 0.213 51 T C 0.504 175.184 174.700 -0.033 0.000 0.860 51 T CA 0.728 62.891 62.100 0.105 0.000 1.045 51 T CB 1.473 70.393 68.868 0.087 0.000 1.057 51 T HN -0.528 7.816 8.240 0.337 0.098 0.340 52 T N 0.437 114.880 114.554 -0.186 0.000 2.962 52 T HA -0.151 4.138 4.350 -0.102 0.000 0.270 52 T C 0.406 175.083 174.700 -0.038 0.000 1.088 52 T CA 1.918 63.938 62.100 -0.134 0.000 1.127 52 T CB 0.336 69.078 68.868 -0.210 0.000 0.883 52 T HN -0.199 7.752 8.240 -0.482 0.000 0.493 53 K N -8.063 112.343 120.400 0.009 0.000 3.553 53 K HA -0.463 3.986 4.320 0.036 -0.108 0.303 53 K C -1.669 174.942 176.600 0.019 0.000 1.327 53 K CA 1.432 57.733 56.287 0.022 0.000 0.983 53 K CB -2.918 29.588 32.500 0.010 0.000 1.275 53 K HN -0.224 8.027 8.250 0.046 0.027 0.453 54 A N -1.372 121.460 122.820 0.020 0.000 2.295 54 A HA 0.244 4.573 4.320 0.015 0.000 0.318 54 A C -1.403 176.189 177.584 0.012 0.000 1.134 54 A CA -1.063 50.986 52.037 0.019 0.000 0.827 54 A CB 1.448 20.461 19.000 0.022 0.000 1.136 54 A HN -0.792 7.281 8.150 0.009 0.083 0.493 55 R N 0.923 121.396 120.500 -0.045 0.000 2.514 55 R HA 0.428 4.711 4.340 -0.180 -0.051 0.301 55 R C -0.622 175.560 176.300 -0.196 0.000 0.962 55 R CA -0.685 55.277 56.100 -0.229 0.000 0.882 55 R CB 2.305 32.327 30.300 -0.463 0.000 1.143 55 R HN 0.341 8.603 8.270 -0.013 0.000 0.452 56 G N 0.534 109.205 108.800 -0.215 0.000 3.105 56 G HA2 0.541 4.593 3.960 0.153 0.000 0.277 56 G HA3 0.541 4.716 3.960 0.234 -0.074 0.277 56 G C -2.849 172.056 174.900 0.008 0.000 1.375 56 G CA -0.862 44.271 45.100 0.056 0.000 0.962 56 G HN -0.324 7.840 8.290 -0.210 0.000 0.541 57 W N -2.065 119.477 121.300 0.404 0.000 2.573 57 W HA 0.392 5.225 4.660 0.288 0.000 0.326 57 W C -1.061 175.827 176.519 0.616 0.000 1.049 57 W CA -1.059 56.513 57.345 0.378 0.000 1.220 57 W CB 2.923 32.505 29.460 0.203 0.000 1.373 57 W HN -0.385 8.147 8.180 0.586 0.000 0.507 58 F N -2.146 118.319 119.950 0.858 0.000 2.613 58 F HA 0.617 5.541 4.527 0.661 0.000 0.310 58 F C -2.930 172.959 175.800 0.149 0.000 1.085 58 F CA -3.330 55.011 58.000 0.568 0.000 0.945 58 F CB 1.279 40.525 39.000 0.409 0.000 1.298 58 F HN 0.743 8.971 8.300 -0.119 0.000 0.455 59 P HA 0.223 3.977 4.420 -1.110 0.000 0.276 59 P C 0.501 177.741 177.300 -0.100 0.000 1.253 59 P CA -1.004 61.543 63.100 -0.922 0.000 0.766 59 P CB -0.404 30.426 31.700 -1.449 0.000 0.845 60 S N 5.999 121.681 115.700 -0.029 0.000 2.441 60 S HA -0.434 4.208 4.470 0.287 0.000 0.242 60 S C 2.109 176.767 174.600 0.095 0.000 1.018 60 S CA 3.294 61.569 58.200 0.124 0.000 0.988 60 S CB -0.136 63.112 63.200 0.080 0.000 0.778 60 S HN 0.183 8.417 8.310 -0.126 0.000 0.498 61 S N 1.642 117.375 115.700 0.056 0.000 2.406 61 S HA -0.180 4.343 4.470 0.088 0.000 0.228 61 S C 0.447 175.196 174.600 0.248 0.000 1.020 61 S CA 2.494 60.773 58.200 0.132 0.000 0.965 61 S CB -0.133 63.148 63.200 0.134 0.000 0.798 61 S HN -0.167 8.068 8.310 -0.059 0.039 0.488 62 Y N -1.818 118.487 120.300 0.008 0.000 2.462 62 Y HA 0.032 4.714 4.550 0.220 0.000 0.293 62 Y C -1.327 174.561 175.900 -0.020 0.000 1.195 62 Y CA -0.204 57.949 58.100 0.088 0.000 1.276 62 Y CB 0.234 38.744 38.460 0.084 0.000 1.082 62 Y HN 0.012 8.343 8.280 0.334 0.149 0.514 63 T N -6.230 108.361 114.554 0.061 0.000 2.900 63 T HA 0.524 4.911 4.350 -0.191 -0.152 0.303 63 T C -1.514 173.139 174.700 -0.078 0.000 1.142 63 T CA -1.810 60.234 62.100 -0.093 0.000 1.007 63 T CB 3.304 72.083 68.868 -0.149 0.000 1.156 63 T HN -0.655 7.443 8.240 0.106 0.206 0.490 64 K N 0.201 120.522 120.400 -0.132 0.000 2.435 64 K HA 0.385 4.670 4.320 -0.058 0.000 0.251 64 K C -1.285 175.260 176.600 -0.091 0.000 0.954 64 K CA -1.824 54.404 56.287 -0.099 0.000 0.820 64 K CB 3.935 36.359 32.500 -0.126 0.000 1.292 64 K HN 0.667 8.755 8.250 -0.185 0.051 0.436 65 L N 2.191 123.379 121.223 -0.058 0.000 2.410 65 L HA -0.097 4.343 4.340 -0.052 -0.132 0.273 65 L C 0.638 177.469 176.870 -0.065 0.000 1.152 65 L CA 0.563 55.373 54.840 -0.050 0.000 0.855 65 L CB 0.068 42.111 42.059 -0.026 0.000 1.129 65 L HN 0.355 8.558 8.230 -0.045 0.000 0.463 66 L N 5.224 126.405 121.223 -0.070 0.000 2.394 66 L HA -0.063 4.227 4.340 -0.084 0.000 0.229 66 L C 0.426 177.264 176.870 -0.054 0.000 1.225 66 L CA 0.972 55.769 54.840 -0.072 0.000 0.829 66 L CB 0.103 42.118 42.059 -0.075 0.000 1.195 66 L HN 0.037 8.226 8.230 -0.069 0.000 0.548 67 S N 1.598 117.268 115.700 -0.051 0.000 2.130 67 S HA 0.175 4.624 4.470 -0.036 0.000 0.165 67 S C -0.623 173.956 174.600 -0.035 0.000 1.677 67 S CA -0.141 58.035 58.200 -0.040 0.000 1.227 67 S CB -0.306 62.870 63.200 -0.040 0.000 1.115 67 S HN 0.163 8.439 8.310 -0.056 0.000 0.452 68 G N 3.927 112.708 108.800 -0.031 0.000 2.587 68 G HA2 -0.187 3.759 3.960 -0.023 0.000 0.686 68 G HA3 -0.187 3.757 3.960 -0.026 0.000 0.686 68 G C -3.182 171.700 174.900 -0.029 0.000 1.236 68 G CA -0.773 44.311 45.100 -0.027 0.000 0.820 68 G HN -0.313 7.958 8.290 -0.031 0.000 0.645 69 P HA 0.196 4.599 4.420 -0.027 0.000 0.293 69 P C -1.381 175.903 177.300 -0.027 0.000 1.298 69 P CA -0.634 62.451 63.100 -0.025 0.000 0.757 69 P CB 0.990 32.679 31.700 -0.019 0.000 1.262 70 S N -1.751 113.933 115.700 -0.026 0.000 2.564 70 S HA 0.088 4.544 4.470 -0.024 0.000 0.141 70 S C -0.935 173.652 174.600 -0.021 0.000 1.474 70 S CA -0.254 57.931 58.200 -0.026 0.000 1.236 70 S CB 0.104 63.285 63.200 -0.032 0.000 1.481 70 S HN -0.205 8.091 8.310 -0.024 0.000 0.397 71 S N 2.486 118.175 115.700 -0.017 0.000 2.537 71 S HA 0.231 4.692 4.470 -0.014 0.000 0.275 71 S C 0.001 174.594 174.600 -0.013 0.000 1.272 71 S CA -0.215 57.977 58.200 -0.014 0.000 1.050 71 S CB 0.441 63.634 63.200 -0.012 0.000 0.961 71 S HN -0.081 8.219 8.310 -0.017 0.000 0.496 72 G N 0.000 108.793 108.800 -0.012 0.000 5.446 72 G HA2 0.000 nan 3.960 nan 0.000 0.244 72 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 72 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 72 G HN 0.000 8.283 8.290 -0.011 0.000 0.925