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 2din_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKKT EWSREEEEKL LHLAKLMPTQ WRTIAPIIGR TAAQCLEHYE DATA SEQUENCE FLLDKAAQRD SGPSSG 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 1.551 117.250 115.700 -0.002 0.000 2.688 2 S HA 0.528 4.996 4.470 -0.003 0.000 0.275 2 S C -1.215 173.384 174.600 -0.002 0.000 1.175 2 S CA -0.139 58.059 58.200 -0.003 0.000 0.818 2 S CB 2.337 65.535 63.200 -0.003 0.000 1.157 2 S HN -0.025 8.284 8.310 -0.002 0.000 0.482 3 S N 1.357 117.056 115.700 -0.003 0.000 2.599 3 S HA 0.202 4.671 4.470 -0.002 0.000 0.287 3 S C 0.602 175.201 174.600 -0.002 0.000 1.105 3 S CA -0.229 57.969 58.200 -0.002 0.000 0.899 3 S CB 1.323 64.522 63.200 -0.002 0.000 1.100 3 S HN -0.008 8.300 8.310 -0.003 0.000 0.482 4 G N 1.544 110.343 108.800 -0.002 0.000 3.353 4 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.247 4 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.247 4 G C -0.737 174.162 174.900 -0.001 0.000 1.025 4 G CA 0.024 45.123 45.100 -0.001 0.000 1.863 4 G HN 0.161 8.450 8.290 -0.001 0.000 0.635 5 S N -0.474 115.224 115.700 -0.003 0.000 2.671 5 S HA 0.151 4.619 4.470 -0.002 0.000 0.299 5 S C -0.400 174.197 174.600 -0.005 0.000 1.116 5 S CA -0.828 57.370 58.200 -0.003 0.000 0.912 5 S CB 1.680 64.878 63.200 -0.004 0.000 1.130 5 S HN -0.190 8.012 8.310 -0.003 0.106 0.501 6 S N 0.792 116.489 115.700 -0.006 0.000 2.572 6 S HA 0.063 4.528 4.470 -0.008 0.000 0.279 6 S C 0.716 175.310 174.600 -0.011 0.000 1.341 6 S CA 1.056 59.251 58.200 -0.009 0.000 1.043 6 S CB 0.002 63.196 63.200 -0.010 0.000 0.887 6 S HN 0.170 8.477 8.310 -0.005 0.000 0.516 7 G N 5.225 114.017 108.800 -0.014 0.000 2.067 7 G HA2 -0.113 3.836 3.960 -0.018 0.000 0.080 7 G HA3 -0.113 3.839 3.960 -0.012 0.000 0.080 7 G C -0.079 174.812 174.900 -0.016 0.000 2.159 7 G CA 0.405 45.496 45.100 -0.015 0.000 1.192 7 G HN 0.410 8.691 8.290 -0.015 0.000 0.351 8 K N 1.990 122.384 120.400 -0.011 0.000 2.026 8 K HA -0.244 4.069 4.320 -0.011 0.000 0.208 8 K C 0.976 177.571 176.600 -0.009 0.000 1.048 8 K CA 1.092 57.373 56.287 -0.009 0.000 0.929 8 K CB -0.032 32.464 32.500 -0.006 0.000 0.713 8 K HN 0.103 8.348 8.250 -0.009 0.000 0.439 9 K N -1.235 119.161 120.400 -0.007 0.000 2.234 9 K HA -0.034 4.287 4.320 0.001 0.000 0.251 9 K C -1.223 175.371 176.600 -0.009 0.000 1.011 9 K CA 0.905 57.190 56.287 -0.004 0.000 0.889 9 K CB 0.712 33.210 32.500 -0.003 0.000 1.011 9 K HN -0.058 8.188 8.250 -0.008 0.000 0.505 10 T N 2.239 116.794 114.554 0.003 0.000 3.335 10 T HA 0.136 4.460 4.350 -0.043 0.000 0.321 10 T C -1.694 173.022 174.700 0.028 0.000 0.960 10 T CA 0.004 62.092 62.100 -0.020 0.000 1.034 10 T CB 1.792 70.626 68.868 -0.056 0.000 1.040 10 T HN -0.051 8.201 8.240 0.020 0.000 0.454 11 E N 7.047 127.252 120.200 0.008 0.000 2.227 11 E HA 0.154 4.588 4.350 0.141 0.000 0.282 11 E C -0.579 176.052 176.600 0.052 0.000 1.015 11 E CA -0.653 55.791 56.400 0.074 0.000 0.823 11 E CB 0.758 30.488 29.700 0.051 0.000 1.081 11 E HN 0.046 8.391 8.360 -0.024 0.000 0.396 12 W N 2.159 123.351 121.300 -0.181 0.000 2.141 12 W HA 0.165 4.974 4.660 -0.167 -0.249 0.354 12 W C 0.222 176.731 176.519 -0.017 0.000 1.297 12 W CA -0.266 56.971 57.345 -0.181 0.000 1.380 12 W CB 0.976 30.148 29.460 -0.480 0.000 1.168 12 W HN 0.162 8.564 8.180 0.369 0.000 0.639 13 S N -1.141 114.699 115.700 0.234 0.000 2.599 13 S HA 0.197 4.768 4.470 0.168 0.000 0.294 13 S C 0.671 175.397 174.600 0.211 0.000 1.094 13 S CA -1.779 56.523 58.200 0.171 0.000 0.931 13 S CB 2.278 65.522 63.200 0.074 0.000 1.093 13 S HN -0.340 8.223 8.310 0.220 -0.122 0.488 14 R N 4.400 124.997 120.500 0.162 0.000 2.140 14 R HA -0.416 4.028 4.340 0.174 0.000 0.250 14 R C 1.438 177.828 176.300 0.150 0.000 1.150 14 R CA 3.679 59.869 56.100 0.150 0.000 0.966 14 R CB -0.113 30.248 30.300 0.102 0.000 0.869 14 R HN 0.702 9.052 8.270 0.133 0.000 0.445 15 E N -1.769 118.501 120.200 0.118 0.000 2.031 15 E HA -0.324 4.078 4.350 0.087 0.000 0.193 15 E C 2.111 178.796 176.600 0.143 0.000 0.994 15 E CA 3.642 60.101 56.400 0.099 0.000 0.800 15 E CB -0.507 29.226 29.700 0.055 0.000 0.752 15 E HN -0.050 8.360 8.360 0.100 0.010 0.447 16 E N -2.047 118.252 120.200 0.165 0.000 2.160 16 E HA -0.361 4.078 4.350 0.147 0.000 0.195 16 E C 2.563 179.453 176.600 0.483 0.000 0.991 16 E CA 3.158 59.703 56.400 0.242 0.000 0.810 16 E CB -0.395 29.375 29.700 0.116 0.000 0.742 16 E HN 0.252 8.690 8.360 0.130 0.000 0.466 17 E N -0.292 120.182 120.200 0.456 0.000 2.008 17 E HA -0.372 4.279 4.350 0.502 0.000 0.191 17 E C 2.181 178.951 176.600 0.283 0.000 0.986 17 E CA 3.183 59.829 56.400 0.409 0.000 0.807 17 E CB 0.031 29.928 29.700 0.327 0.000 0.766 17 E HN 0.055 8.539 8.360 0.379 0.103 0.450 18 E N -1.155 119.169 120.200 0.208 0.000 2.113 18 E HA -0.456 3.982 4.350 0.147 0.000 0.210 18 E C 2.512 179.212 176.600 0.168 0.000 1.040 18 E CA 3.132 59.625 56.400 0.155 0.000 0.847 18 E CB -0.426 29.337 29.700 0.106 0.000 0.755 18 E HN -0.038 8.441 8.360 0.198 0.000 0.459 19 K N -3.051 117.449 120.400 0.167 0.000 2.147 19 K HA -0.304 4.095 4.320 0.131 0.000 0.205 19 K C 1.990 178.722 176.600 0.219 0.000 1.049 19 K CA 3.089 59.475 56.287 0.165 0.000 0.936 19 K CB -0.403 32.176 32.500 0.133 0.000 0.722 19 K HN -0.467 7.887 8.250 0.165 -0.006 0.446 20 L N 1.311 122.699 121.223 0.275 0.000 1.994 20 L HA -0.293 4.210 4.340 0.272 0.000 0.208 20 L C 1.742 178.704 176.870 0.155 0.000 1.071 20 L CA 2.810 57.819 54.840 0.282 0.000 0.745 20 L CB -0.483 41.820 42.059 0.407 0.000 0.892 20 L HN -0.197 8.089 8.230 0.309 0.130 0.431 21 L N -3.847 117.501 121.223 0.208 0.000 2.079 21 L HA -0.488 3.995 4.340 0.238 0.000 0.210 21 L C 2.596 179.526 176.870 0.099 0.000 1.081 21 L CA 3.556 58.511 54.840 0.192 0.000 0.752 21 L CB -1.674 40.517 42.059 0.221 0.000 0.896 21 L HN 0.034 8.410 8.230 0.245 0.000 0.433 22 H N 0.171 119.261 119.070 0.032 0.000 2.276 22 H HA -0.227 4.331 4.556 0.003 0.000 0.301 22 H C 2.370 177.665 175.328 -0.055 0.000 1.073 22 H CA 3.975 60.023 56.048 -0.000 0.000 1.311 22 H CB 0.447 30.219 29.762 0.017 0.000 1.379 22 H HN -0.747 7.577 8.280 0.247 0.104 0.494 23 L N -1.178 120.041 121.223 -0.006 0.000 1.970 23 L HA -0.524 3.723 4.340 -0.155 0.000 0.212 23 L C 1.996 178.690 176.870 -0.293 0.000 1.071 23 L CA 3.537 58.303 54.840 -0.123 0.000 0.751 23 L CB -0.416 41.634 42.059 -0.015 0.000 0.889 23 L HN 0.113 8.432 8.230 0.148 0.000 0.432 24 A N -2.287 120.321 122.820 -0.353 0.000 1.915 24 A HA -0.445 3.339 4.320 -0.893 0.000 0.220 24 A C 1.659 178.927 177.584 -0.528 0.000 1.198 24 A CA 3.217 54.851 52.037 -0.672 0.000 0.647 24 A CB -0.868 17.423 19.000 -1.183 0.000 0.825 24 A HN 0.250 8.269 8.150 -0.219 0.000 0.456 25 K N -2.257 117.940 120.400 -0.339 0.000 2.057 25 K HA -0.234 3.997 4.320 -0.148 0.000 0.206 25 K C 2.398 178.852 176.600 -0.243 0.000 1.050 25 K CA 1.983 58.144 56.287 -0.210 0.000 0.935 25 K CB -0.178 32.245 32.500 -0.129 0.000 0.715 25 K HN -0.747 7.319 8.250 -0.300 0.004 0.439 26 L N -1.508 119.530 121.223 -0.308 0.000 1.989 26 L HA -0.294 3.901 4.340 -0.241 0.000 0.211 26 L C 1.530 178.254 176.870 -0.244 0.000 1.071 26 L CA 2.573 57.247 54.840 -0.276 0.000 0.749 26 L CB 0.639 42.517 42.059 -0.302 0.000 0.890 26 L HN -0.219 7.717 8.230 -0.351 0.083 0.431 27 M N -6.243 113.169 119.600 -0.312 0.000 1.986 27 M HA 0.449 4.770 4.480 -0.264 0.000 0.247 27 M C -2.217 173.741 176.300 -0.570 0.000 0.851 27 M CA -2.334 52.763 55.300 -0.339 0.000 0.785 27 M CB 1.413 33.847 32.600 -0.275 0.000 1.554 27 M HN -0.009 8.068 8.290 -0.354 0.000 0.361 28 P HA -0.008 3.804 4.420 -1.105 -0.055 0.234 28 P C -0.700 176.207 177.300 -0.655 0.000 1.167 28 P CA 1.541 64.248 63.100 -0.655 0.000 0.763 28 P CB 0.125 31.702 31.700 -0.205 0.000 0.835 29 T N -8.728 105.548 114.554 -0.464 0.000 3.182 29 T HA 0.172 4.444 4.350 -0.130 0.000 0.277 29 T C 0.149 174.703 174.700 -0.243 0.000 1.013 29 T CA -1.365 60.589 62.100 -0.244 0.000 0.900 29 T CB -0.336 68.482 68.868 -0.084 0.000 1.098 29 T HN -0.340 7.578 8.240 -0.404 0.080 0.543 30 Q N 0.355 119.895 119.800 -0.433 0.000 2.158 30 Q HA 0.331 4.608 4.340 -0.105 0.000 0.306 30 Q C -0.569 175.322 176.000 -0.181 0.000 0.878 30 Q CA -1.678 53.987 55.803 -0.229 0.000 1.136 30 Q CB -0.477 28.146 28.738 -0.192 0.000 1.253 30 Q HN -0.526 7.153 8.270 -0.721 0.159 0.441 31 W N -0.166 121.138 121.300 0.006 0.000 2.325 31 W HA -0.484 4.186 4.660 0.016 0.000 0.299 31 W C 1.768 178.303 176.519 0.028 0.000 1.215 31 W CA 3.821 61.178 57.345 0.021 0.000 1.244 31 W CB -0.397 29.084 29.460 0.035 0.000 1.140 31 W HN 0.090 8.033 8.180 -0.297 0.059 0.523 32 R N -4.057 116.578 120.500 0.224 0.000 2.193 32 R HA -0.281 4.150 4.340 0.151 0.000 0.229 32 R C 1.082 177.435 176.300 0.089 0.000 1.110 32 R CA 2.517 58.700 56.100 0.139 0.000 0.988 32 R CB -0.803 29.556 30.300 0.099 0.000 0.871 32 R HN 0.174 8.559 8.270 0.218 0.016 0.458 33 T N -0.818 113.772 114.554 0.059 0.000 3.033 33 T HA 0.033 4.402 4.350 0.031 0.000 0.248 33 T C 0.621 175.344 174.700 0.037 0.000 1.040 33 T CA 2.303 64.419 62.100 0.028 0.000 1.133 33 T CB 1.145 70.007 68.868 -0.011 0.000 0.895 33 T HN -0.245 7.837 8.240 0.050 0.188 0.465 34 I N 1.603 122.200 120.570 0.044 0.000 2.394 34 I HA -0.516 3.677 4.170 0.038 0.000 0.251 34 I C 1.000 177.196 176.117 0.132 0.000 1.136 34 I CA 3.504 64.846 61.300 0.070 0.000 1.425 34 I CB -0.441 37.592 38.000 0.055 0.000 1.079 34 I HN -0.021 8.137 8.210 0.030 0.070 0.425 35 A N 0.110 123.029 122.820 0.165 0.000 1.859 35 A HA -0.065 4.407 4.320 0.196 -0.034 0.217 35 A C -0.979 176.655 177.584 0.084 0.000 1.198 35 A CA 4.291 56.419 52.037 0.153 0.000 0.629 35 A CB -2.502 16.586 19.000 0.147 0.000 0.830 35 A HN 0.357 8.593 8.150 0.177 0.020 0.446 36 P HA -0.081 4.352 4.420 0.021 0.000 0.230 36 P C -0.002 177.313 177.300 0.025 0.000 1.158 36 P CA 1.972 65.091 63.100 0.032 0.000 0.769 36 P CB -0.366 31.351 31.700 0.029 0.000 0.807 37 I N -2.565 118.028 120.570 0.038 0.000 3.226 37 I HA -0.200 3.982 4.170 0.021 0.000 0.277 37 I C 0.251 176.390 176.117 0.036 0.000 1.243 37 I CA 1.922 63.241 61.300 0.033 0.000 1.459 37 I CB 0.438 38.459 38.000 0.035 0.000 1.093 37 I HN -0.819 7.240 8.210 0.054 0.183 0.453 38 I N -4.176 116.422 120.570 0.045 0.000 3.718 38 I HA -0.052 4.138 4.170 0.034 0.000 0.297 38 I C 0.653 176.743 176.117 -0.045 0.000 1.220 38 I CA 0.447 61.767 61.300 0.032 0.000 1.381 38 I CB 1.954 40.019 38.000 0.108 0.000 1.238 38 I HN -0.392 7.693 8.210 0.056 0.159 0.448 39 G N -2.060 106.712 108.800 -0.046 0.000 2.617 39 G HA2 -0.281 3.642 3.960 -0.062 0.000 0.197 39 G HA3 -0.281 3.596 3.960 -0.138 0.000 0.197 39 G C -0.574 174.260 174.900 -0.110 0.000 1.017 39 G CA -0.233 44.811 45.100 -0.093 0.000 0.713 39 G HN 0.069 8.251 8.290 -0.002 0.107 0.481 40 R N 0.877 121.301 120.500 -0.126 0.000 2.553 40 R HA 0.317 4.590 4.340 -0.111 0.000 0.263 40 R C -0.088 176.245 176.300 0.053 0.000 1.066 40 R CA -1.639 54.414 56.100 -0.078 0.000 1.135 40 R CB 1.002 31.231 30.300 -0.117 0.000 1.148 40 R HN 0.004 8.197 8.270 -0.128 0.000 0.558 41 T N -4.061 110.539 114.554 0.078 0.000 2.828 41 T HA 0.074 4.470 4.350 0.078 0.000 0.290 41 T C 0.802 175.586 174.700 0.140 0.000 1.019 41 T CA -2.095 60.060 62.100 0.091 0.000 1.031 41 T CB 2.069 70.974 68.868 0.062 0.000 1.001 41 T HN -0.141 8.138 8.240 0.065 0.000 0.531 42 A N 3.805 126.704 122.820 0.132 0.000 1.873 42 A HA -0.363 4.115 4.320 0.263 0.000 0.218 42 A C 1.733 179.344 177.584 0.045 0.000 1.193 42 A CA 3.422 55.556 52.037 0.162 0.000 0.629 42 A CB -0.762 18.337 19.000 0.165 0.000 0.826 42 A HN 0.572 8.787 8.150 0.109 0.000 0.447 43 A N -2.643 120.185 122.820 0.014 0.000 1.908 43 A HA -0.264 3.980 4.320 -0.126 0.000 0.218 43 A C 2.644 180.222 177.584 -0.010 0.000 1.181 43 A CA 2.972 54.983 52.037 -0.044 0.000 0.627 43 A CB -0.881 18.110 19.000 -0.015 0.000 0.818 43 A HN 0.287 8.461 8.150 0.039 0.000 0.445 44 Q N -0.946 118.910 119.800 0.094 0.000 2.084 44 Q HA -0.344 4.091 4.340 0.158 0.000 0.202 44 Q C 2.608 178.790 176.000 0.305 0.000 0.978 44 Q CA 3.169 59.102 55.803 0.217 0.000 0.844 44 Q CB -0.063 28.848 28.738 0.289 0.000 0.898 44 Q HN -0.483 7.775 8.270 0.097 0.070 0.426 45 C N -0.451 119.048 119.300 0.332 0.000 2.436 45 C HA -0.378 4.429 4.460 0.578 0.000 0.277 45 C C 1.898 176.904 174.990 0.027 0.000 1.241 45 C CA 5.758 64.998 59.018 0.370 0.000 1.721 45 C CB -0.339 27.689 27.740 0.480 0.000 2.043 45 C HN 0.549 8.945 8.230 0.277 0.000 0.472 46 L N -0.044 120.966 121.223 -0.355 0.000 2.017 46 L HA -0.414 3.235 4.340 -1.152 0.000 0.208 46 L C 1.311 177.992 176.870 -0.315 0.000 1.073 46 L CA 3.662 58.008 54.840 -0.825 0.000 0.745 46 L CB -0.379 40.922 42.059 -1.264 0.000 0.894 46 L HN 0.244 8.304 8.230 -0.283 0.000 0.432 47 E N -1.395 118.683 120.200 -0.202 0.000 2.049 47 E HA -0.526 3.752 4.350 -0.121 0.000 0.198 47 E C 1.959 178.503 176.600 -0.093 0.000 1.007 47 E CA 3.560 59.892 56.400 -0.115 0.000 0.809 47 E CB -0.059 29.602 29.700 -0.066 0.000 0.749 47 E HN 0.225 8.358 8.360 -0.193 0.111 0.450 48 H N 0.078 118.981 119.070 -0.279 0.000 2.293 48 H HA -0.287 4.020 4.556 -0.415 0.000 0.300 48 H C 1.918 177.106 175.328 -0.234 0.000 1.082 48 H CA 3.662 59.423 56.048 -0.478 0.000 1.308 48 H CB 0.210 29.180 29.762 -1.319 0.000 1.375 48 H HN -0.225 8.015 8.280 -0.067 0.000 0.495 49 Y N -0.470 119.660 120.300 -0.284 0.000 1.993 49 Y HA -0.591 3.853 4.550 -0.176 0.000 0.267 49 Y C 2.005 177.834 175.900 -0.118 0.000 1.155 49 Y CA 3.235 61.245 58.100 -0.149 0.000 1.105 49 Y CB -0.211 38.279 38.460 0.050 0.000 0.960 49 Y HN 0.362 8.519 8.280 -0.025 0.108 0.486 50 E N -2.198 117.800 120.200 -0.338 0.000 2.086 50 E HA -0.573 3.408 4.350 -0.616 0.000 0.200 50 E C 2.304 178.724 176.600 -0.300 0.000 1.012 50 E CA 2.933 59.099 56.400 -0.389 0.000 0.812 50 E CB -0.359 29.233 29.700 -0.179 0.000 0.743 50 E HN -0.301 8.014 8.360 -0.075 0.000 0.453 51 F N -0.374 119.374 119.950 -0.337 0.000 2.154 51 F HA -0.371 4.021 4.527 -0.227 0.000 0.301 51 F C 1.085 176.691 175.800 -0.324 0.000 1.087 51 F CA 3.263 61.084 58.000 -0.297 0.000 1.274 51 F CB 0.122 38.944 39.000 -0.297 0.000 1.009 51 F HN -0.532 7.736 8.300 -0.046 0.003 0.485 52 L N -1.530 119.450 121.223 -0.405 0.000 1.994 52 L HA -0.487 3.548 4.340 -0.509 0.000 0.208 52 L C 1.968 178.586 176.870 -0.420 0.000 1.071 52 L CA 3.118 57.699 54.840 -0.431 0.000 0.745 52 L CB -0.650 41.250 42.059 -0.264 0.000 0.892 52 L HN -0.328 7.615 8.230 -0.282 0.118 0.431 53 L N -1.857 119.115 121.223 -0.419 0.000 1.997 53 L HA -0.527 3.658 4.340 -0.260 0.000 0.216 53 L C 2.722 179.416 176.870 -0.293 0.000 1.074 53 L CA 3.089 57.729 54.840 -0.334 0.000 0.763 53 L CB -1.836 40.000 42.059 -0.371 0.000 0.890 53 L HN -0.588 7.335 8.230 -0.511 0.000 0.434 54 D N -1.834 118.361 120.400 -0.342 0.000 2.097 54 D HA -0.308 4.199 4.640 -0.222 0.000 0.197 54 D C 2.088 178.178 176.300 -0.349 0.000 0.984 54 D CA 3.570 57.389 54.000 -0.303 0.000 0.826 54 D CB 0.160 40.786 40.800 -0.291 0.000 0.973 54 D HN -0.639 7.504 8.370 -0.379 0.000 0.460 55 K N -0.435 119.634 120.400 -0.551 0.000 2.074 55 K HA -0.417 3.633 4.320 -0.451 0.000 0.209 55 K C 2.074 178.505 176.600 -0.282 0.000 1.048 55 K CA 3.104 59.082 56.287 -0.514 0.000 0.926 55 K CB 0.065 32.103 32.500 -0.769 0.000 0.713 55 K HN -0.140 7.613 8.250 -0.730 0.059 0.444 56 A N -1.568 121.105 122.820 -0.245 0.000 1.865 56 A HA -0.215 4.032 4.320 -0.121 0.000 0.217 56 A C 1.820 179.331 177.584 -0.121 0.000 1.191 56 A CA 2.690 54.638 52.037 -0.149 0.000 0.623 56 A CB -0.865 18.060 19.000 -0.125 0.000 0.826 56 A HN 0.240 8.207 8.150 -0.297 0.005 0.444 57 A N -1.732 121.009 122.820 -0.133 0.000 1.873 57 A HA -0.399 3.873 4.320 -0.081 0.000 0.218 57 A C 1.994 179.523 177.584 -0.091 0.000 1.193 57 A CA 2.718 54.694 52.037 -0.101 0.000 0.629 57 A CB -0.505 18.431 19.000 -0.105 0.000 0.826 57 A HN -0.671 7.381 8.150 -0.163 0.000 0.447 58 Q N -3.166 116.567 119.800 -0.111 0.000 2.112 58 Q HA -0.302 3.993 4.340 -0.075 0.000 0.206 58 Q C 1.407 177.365 176.000 -0.069 0.000 0.987 58 Q CA 1.008 56.758 55.803 -0.090 0.000 0.858 58 Q CB 0.130 28.804 28.738 -0.107 0.000 0.905 58 Q HN -0.475 7.709 8.270 -0.145 0.000 0.420 59 R N 0.547 121.003 120.500 -0.074 0.000 2.489 59 R HA -0.343 3.970 4.340 -0.044 0.000 0.287 59 R C -0.173 176.105 176.300 -0.038 0.000 0.902 59 R CA 1.081 57.151 56.100 -0.051 0.000 1.136 59 R CB 0.029 30.299 30.300 -0.050 0.000 0.872 59 R HN -0.811 7.319 8.270 -0.096 0.083 0.421 60 D N 3.804 124.187 120.400 -0.028 0.000 2.157 60 D HA -0.315 4.312 4.640 -0.023 0.000 0.191 60 D C 0.300 176.588 176.300 -0.021 0.000 1.004 60 D CA 2.771 56.758 54.000 -0.022 0.000 0.854 60 D CB 0.143 40.934 40.800 -0.015 0.000 0.936 60 D HN 0.248 8.602 8.370 -0.025 0.000 0.446 61 S N 0.099 115.787 115.700 -0.020 0.000 3.074 61 S HA -0.196 4.266 4.470 -0.013 0.000 0.359 61 S C 0.151 174.739 174.600 -0.020 0.000 1.207 61 S CA 0.223 58.413 58.200 -0.017 0.000 1.061 61 S CB 0.529 63.719 63.200 -0.017 0.000 0.769 61 S HN -0.384 7.910 8.310 -0.019 0.004 0.512 62 G N 4.299 113.089 108.800 -0.017 0.000 2.491 62 G HA2 0.010 3.957 3.960 -0.021 0.000 0.238 62 G HA3 0.010 3.961 3.960 -0.015 0.000 0.238 62 G C -1.664 173.225 174.900 -0.018 0.000 1.277 62 G CA -1.140 43.949 45.100 -0.018 0.000 0.851 62 G HN -0.058 8.224 8.290 -0.014 0.000 0.573 63 P HA 0.061 4.468 4.420 -0.021 0.000 0.273 63 P C -1.150 176.141 177.300 -0.014 0.000 1.250 63 P CA -0.666 62.422 63.100 -0.020 0.000 0.793 63 P CB 1.398 33.084 31.700 -0.023 0.000 1.011 64 S N -0.391 115.301 115.700 -0.013 0.000 2.543 64 S HA 0.114 4.579 4.470 -0.008 0.000 0.299 64 S C -0.161 174.434 174.600 -0.008 0.000 1.125 64 S CA -0.900 57.295 58.200 -0.009 0.000 1.098 64 S CB -0.273 62.923 63.200 -0.006 0.000 1.063 64 S HN -0.035 8.267 8.310 -0.014 0.000 0.493 65 S N 5.855 121.550 115.700 -0.008 0.000 3.448 65 S HA -0.206 4.258 4.470 -0.009 0.000 0.408 65 S C -0.052 174.544 174.600 -0.006 0.000 1.128 65 S CA 0.467 58.662 58.200 -0.008 0.000 1.339 65 S CB 0.283 63.479 63.200 -0.007 0.000 0.915 65 S HN 0.358 8.663 8.310 -0.009 0.000 0.546 66 G N 0.000 108.796 108.800 -0.006 0.000 5.446 66 G HA2 0.000 nan 3.960 nan 0.000 0.244 66 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 66 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 66 G HN 0.000 8.285 8.290 -0.008 0.000 0.925