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 2dna_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPSH SLQAPEVRFS KEMECLQAMG FVNYNANLQA LIATDGDTNA DATA SEQUENCE AIYKLKSSQG FSGPSSG 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 3.953 3.960 -0.011 0.000 0.244 1 G C 0.000 174.895 174.900 -0.009 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 S N 2.657 118.352 115.700 -0.008 0.000 2.640 2 S HA 0.201 4.668 4.470 -0.005 0.000 0.320 2 S C -1.409 173.188 174.600 -0.005 0.000 1.097 2 S CA -0.216 57.980 58.200 -0.006 0.000 1.092 2 S CB 1.273 64.470 63.200 -0.005 0.000 0.988 2 S HN -0.059 8.246 8.310 -0.009 0.000 0.470 3 S N 4.565 120.263 115.700 -0.004 0.000 2.481 3 S HA -0.034 4.434 4.470 -0.002 0.000 0.282 3 S C 0.751 175.351 174.600 -0.001 0.000 1.243 3 S CA 0.387 58.586 58.200 -0.002 0.000 1.078 3 S CB 0.199 63.398 63.200 -0.001 0.000 0.916 3 S HN 0.478 8.786 8.310 -0.004 0.000 0.495 4 G N 5.681 114.481 108.800 0.000 0.000 2.569 4 G HA2 -0.320 3.640 3.960 0.001 0.000 0.259 4 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.259 4 G C -1.780 173.118 174.900 -0.005 0.000 1.263 4 G CA -0.643 44.456 45.100 -0.001 0.000 0.928 4 G HN 0.172 8.463 8.290 0.002 0.000 0.572 5 S N -0.739 114.957 115.700 -0.006 0.000 3.232 5 S HA -0.061 4.403 4.470 -0.010 0.000 0.706 5 S C -1.581 173.010 174.600 -0.015 0.000 0.765 5 S CA 0.682 58.877 58.200 -0.010 0.000 1.402 5 S CB 0.209 63.404 63.200 -0.007 0.000 1.062 5 S HN -0.039 8.268 8.310 -0.005 0.000 0.744 6 S N 2.537 118.224 115.700 -0.022 0.000 2.616 6 S HA 0.166 4.615 4.470 -0.035 0.000 0.276 6 S C -0.366 174.206 174.600 -0.046 0.000 1.159 6 S CA -0.504 57.675 58.200 -0.035 0.000 1.000 6 S CB 1.200 64.379 63.200 -0.035 0.000 1.117 6 S HN 0.138 8.436 8.310 -0.020 0.000 0.464 7 G N 4.960 113.723 108.800 -0.062 0.000 2.525 7 G HA2 0.214 4.142 3.960 -0.053 0.000 0.276 7 G HA3 0.214 4.123 3.960 -0.085 0.000 0.276 7 G C -1.965 172.865 174.900 -0.117 0.000 1.388 7 G CA -0.511 44.542 45.100 -0.078 0.000 1.050 7 G HN -0.108 8.146 8.290 -0.061 0.000 0.520 8 P HA 0.137 4.486 4.420 -0.118 0.000 0.274 8 P C -1.662 175.464 177.300 -0.290 0.000 1.256 8 P CA -0.921 62.079 63.100 -0.166 0.000 0.795 8 P CB 1.269 32.906 31.700 -0.104 0.000 1.038 9 S N -0.161 115.419 115.700 -0.201 0.000 2.423 9 S HA 0.061 4.382 4.470 -0.249 0.000 0.317 9 S C 0.395 174.928 174.600 -0.113 0.000 1.065 9 S CA -0.763 57.325 58.200 -0.187 0.000 1.111 9 S CB 0.243 63.376 63.200 -0.111 0.000 0.968 9 S HN -0.061 8.174 8.310 -0.125 0.000 0.474 10 H N 7.041 126.099 119.070 -0.020 0.000 2.261 10 H HA 0.005 4.553 4.556 -0.014 0.000 0.301 10 H C -0.566 174.752 175.328 -0.016 0.000 1.067 10 H CA 0.819 56.858 56.048 -0.015 0.000 1.297 10 H CB 0.515 30.269 29.762 -0.012 0.000 1.377 10 H HN 0.586 8.674 8.280 -0.320 0.000 0.492 11 S N -1.901 113.865 115.700 0.109 0.000 2.602 11 S HA -0.091 4.396 4.470 0.028 0.000 0.301 11 S C -1.607 173.010 174.600 0.028 0.000 1.091 11 S CA -0.353 57.877 58.200 0.050 0.000 0.895 11 S CB 1.606 64.835 63.200 0.048 0.000 1.090 11 S HN -0.492 7.882 8.310 0.108 0.000 0.449 12 L N 1.094 122.320 121.223 0.005 0.000 3.000 12 L HA -0.272 4.063 4.340 -0.008 0.000 0.682 12 L C -1.698 175.164 176.870 -0.013 0.000 1.047 12 L CA 0.355 55.194 54.840 -0.002 0.000 1.334 12 L CB -0.275 41.789 42.059 0.009 0.000 1.859 12 L HN 0.275 8.504 8.230 -0.001 0.000 0.890 13 Q N 1.320 121.096 119.800 -0.039 0.000 2.359 13 Q HA 0.266 4.584 4.340 -0.037 0.000 0.275 13 Q C -0.427 175.536 176.000 -0.061 0.000 1.082 13 Q CA -0.872 54.898 55.803 -0.055 0.000 0.849 13 Q CB 2.171 30.858 28.738 -0.085 0.000 1.377 13 Q HN -0.164 8.077 8.270 -0.050 0.000 0.452 14 A N 2.197 124.985 122.820 -0.052 0.000 2.492 14 A HA 0.109 4.421 4.320 -0.013 0.000 0.236 14 A C -0.525 177.007 177.584 -0.086 0.000 1.078 14 A CA -0.725 51.290 52.037 -0.036 0.000 0.773 14 A CB -0.746 18.249 19.000 -0.008 0.000 1.023 14 A HN 0.425 8.548 8.150 -0.046 0.000 0.504 15 P HA -0.198 4.103 4.420 -0.199 0.000 0.212 15 P C 1.078 178.340 177.300 -0.063 0.000 1.179 15 P CA 1.690 64.760 63.100 -0.049 0.000 0.898 15 P CB 0.390 32.163 31.700 0.121 0.000 0.775 16 E N -1.631 118.604 120.200 0.057 0.000 2.187 16 E HA -0.434 3.996 4.350 0.133 0.000 0.199 16 E C 1.742 178.367 176.600 0.042 0.000 1.004 16 E CA 2.933 59.391 56.400 0.097 0.000 0.813 16 E CB -1.820 28.003 29.700 0.205 0.000 0.736 16 E HN 0.342 8.742 8.360 0.067 0.000 0.468 17 V N -1.810 118.090 119.914 -0.024 0.000 2.427 17 V HA -0.349 3.764 4.120 -0.011 0.000 0.248 17 V C 2.609 178.615 176.094 -0.147 0.000 1.051 17 V CA 3.471 65.736 62.300 -0.058 0.000 1.048 17 V CB -0.308 31.479 31.823 -0.060 0.000 0.666 17 V HN -0.350 7.809 8.190 -0.023 0.018 0.456 18 R N 0.715 121.019 120.500 -0.328 0.000 2.062 18 R HA -0.217 3.923 4.340 -0.333 0.000 0.229 18 R C 1.230 177.249 176.300 -0.468 0.000 1.128 18 R CA 2.809 58.584 56.100 -0.542 0.000 0.960 18 R CB 0.317 30.013 30.300 -1.006 0.000 0.855 18 R HN -0.114 7.825 8.270 -0.359 0.116 0.432 19 F N -4.461 115.482 119.950 -0.012 0.000 2.819 19 F HA 0.423 5.213 4.527 -0.014 -0.271 0.294 19 F C -0.446 175.354 175.800 -0.001 0.000 1.166 19 F CA -2.848 55.142 58.000 -0.016 0.000 1.374 19 F CB -1.591 37.386 39.000 -0.038 0.000 0.956 19 F HN 0.073 8.082 8.300 -0.485 0.000 0.509 20 S N 2.536 118.292 115.700 0.094 0.000 2.338 20 S HA -0.304 4.257 4.470 0.130 -0.013 0.218 20 S C 1.844 176.500 174.600 0.093 0.000 1.032 20 S CA 3.403 61.660 58.200 0.095 0.000 0.999 20 S CB 0.339 63.572 63.200 0.055 0.000 0.905 20 S HN -0.685 7.468 8.310 0.011 0.164 0.439 21 K N 1.932 122.374 120.400 0.069 0.000 2.189 21 K HA -0.423 3.930 4.320 0.054 0.000 0.207 21 K C 2.097 178.741 176.600 0.074 0.000 1.046 21 K CA 3.428 59.752 56.287 0.062 0.000 0.928 21 K CB -0.252 32.276 32.500 0.048 0.000 0.720 21 K HN 0.427 8.707 8.250 0.050 0.000 0.458 22 E N -1.492 118.765 120.200 0.094 0.000 2.033 22 E HA -0.192 4.197 4.350 0.065 0.000 0.189 22 E C 2.550 179.199 176.600 0.081 0.000 0.979 22 E CA 3.225 59.673 56.400 0.080 0.000 0.802 22 E CB -0.572 29.176 29.700 0.080 0.000 0.763 22 E HN -0.220 8.075 8.360 0.119 0.137 0.449 23 M N -0.769 118.891 119.600 0.101 0.000 2.192 23 M HA -0.448 4.087 4.480 0.091 0.000 0.259 23 M C 2.290 178.668 176.300 0.131 0.000 1.071 23 M CA 2.736 58.108 55.300 0.120 0.000 1.082 23 M CB -1.332 31.371 32.600 0.172 0.000 1.373 23 M HN 0.025 8.335 8.290 0.121 0.053 0.408 24 E N -1.083 119.183 120.200 0.109 0.000 2.076 24 E HA -0.173 4.237 4.350 0.100 0.000 0.190 24 E C 2.265 178.919 176.600 0.089 0.000 0.979 24 E CA 3.553 60.009 56.400 0.093 0.000 0.807 24 E CB -0.157 29.587 29.700 0.073 0.000 0.761 24 E HN 0.189 8.591 8.360 0.101 0.019 0.454 25 C N 0.425 119.776 119.300 0.085 0.000 2.429 25 C HA -0.295 4.210 4.460 0.075 0.000 0.277 25 C C 2.340 177.402 174.990 0.120 0.000 1.262 25 C CA 4.262 63.331 59.018 0.085 0.000 1.733 25 C CB -0.387 27.395 27.740 0.070 0.000 2.010 25 C HN -0.639 7.548 8.230 0.080 0.090 0.483 26 L N -0.718 120.585 121.223 0.134 0.000 1.989 26 L HA -0.555 3.952 4.340 0.279 0.000 0.211 26 L C 2.209 179.235 176.870 0.259 0.000 1.071 26 L CA 3.480 58.452 54.840 0.219 0.000 0.749 26 L CB -0.320 41.821 42.059 0.136 0.000 0.890 26 L HN 0.639 8.820 8.230 0.106 0.112 0.431 27 Q N -1.733 118.176 119.800 0.181 0.000 2.062 27 Q HA -0.449 4.108 4.340 0.157 -0.123 0.209 27 Q C 2.791 178.847 176.000 0.093 0.000 0.996 27 Q CA 3.134 59.020 55.803 0.138 0.000 0.859 27 Q CB -0.180 28.624 28.738 0.111 0.000 0.920 27 Q HN -0.475 7.891 8.270 0.159 0.000 0.415 28 A N -0.809 122.062 122.820 0.085 0.000 1.915 28 A HA -0.273 4.071 4.320 0.040 0.000 0.220 28 A C 1.777 179.385 177.584 0.040 0.000 1.198 28 A CA 2.648 54.718 52.037 0.056 0.000 0.647 28 A CB -0.975 18.059 19.000 0.058 0.000 0.825 28 A HN -0.275 7.931 8.150 0.093 0.000 0.456 29 M N -4.935 114.710 119.600 0.075 0.000 2.213 29 M HA -0.264 4.223 4.480 0.011 0.000 0.263 29 M C 0.501 176.726 176.300 -0.126 0.000 1.062 29 M CA 1.784 57.099 55.300 0.025 0.000 1.105 29 M CB 0.633 33.340 32.600 0.179 0.000 1.385 29 M HN -0.513 7.781 8.290 0.133 0.075 0.417 30 G N -6.545 102.198 108.800 -0.096 0.000 2.367 30 G HA2 -0.131 3.800 3.960 -0.075 0.000 0.181 30 G HA3 -0.131 3.679 3.960 -0.250 0.000 0.181 30 G C -0.182 174.631 174.900 -0.145 0.000 1.000 30 G CA -0.491 44.512 45.100 -0.161 0.000 0.693 30 G HN -0.156 8.000 8.290 0.026 0.149 0.480 31 F N 3.428 123.396 119.950 0.029 0.000 2.670 31 F HA -0.055 4.492 4.527 0.032 0.000 0.345 31 F C 0.519 176.352 175.800 0.055 0.000 1.303 31 F CA 0.616 58.638 58.000 0.036 0.000 1.172 31 F CB -1.855 37.163 39.000 0.030 0.000 1.602 31 F HN -0.595 7.722 8.300 0.028 0.000 0.679 32 V N -2.987 117.032 119.914 0.174 0.000 2.515 32 V HA -0.230 3.984 4.120 0.156 0.000 0.250 32 V C -0.128 176.081 176.094 0.191 0.000 1.058 32 V CA 1.064 63.456 62.300 0.153 0.000 1.064 32 V CB 0.205 32.085 31.823 0.095 0.000 0.675 32 V HN -0.327 7.898 8.190 0.106 0.028 0.461 33 N N 1.047 119.863 118.700 0.193 0.000 2.292 33 N HA -0.320 4.519 4.740 0.165 0.000 0.284 33 N C 0.126 175.746 175.510 0.184 0.000 1.387 33 N CA 1.430 54.587 53.050 0.178 0.000 0.961 33 N CB -0.410 38.176 38.487 0.165 0.000 1.356 33 N HN -0.355 8.132 8.380 0.198 0.012 0.491 34 Y N 6.740 127.080 120.300 0.067 0.000 2.138 34 Y HA -0.298 4.288 4.550 0.060 0.000 0.286 34 Y C 1.178 177.105 175.900 0.044 0.000 1.115 34 Y CA 4.564 62.697 58.100 0.055 0.000 1.105 34 Y CB 0.642 39.131 38.460 0.049 0.000 1.004 34 Y HN -0.512 7.955 8.280 0.312 0.000 0.494 35 N N -0.373 118.424 118.700 0.161 0.000 2.247 35 N HA -0.408 4.320 4.740 -0.021 0.000 0.189 35 N C 1.614 177.098 175.510 -0.044 0.000 1.009 35 N CA 3.610 56.684 53.050 0.040 0.000 0.872 35 N CB -0.843 37.711 38.487 0.112 0.000 0.980 35 N HN 0.416 9.009 8.380 0.356 0.000 0.436 36 A N -0.870 121.942 122.820 -0.013 0.000 1.844 36 A HA -0.054 4.250 4.320 -0.026 0.000 0.212 36 A C 1.861 179.392 177.584 -0.088 0.000 1.221 36 A CA 2.843 54.864 52.037 -0.026 0.000 0.607 36 A CB -0.471 18.546 19.000 0.027 0.000 0.878 36 A HN 0.059 8.202 8.150 0.041 0.031 0.451 37 N N -0.038 118.609 118.700 -0.089 0.000 2.037 37 N HA -0.381 4.265 4.740 -0.155 0.000 0.196 37 N C 2.225 177.619 175.510 -0.194 0.000 1.034 37 N CA 3.094 56.061 53.050 -0.138 0.000 0.861 37 N CB -0.590 37.844 38.487 -0.087 0.000 1.039 37 N HN -0.205 8.045 8.380 -0.028 0.113 0.427 38 L N 0.246 121.297 121.223 -0.287 0.000 1.965 38 L HA -0.532 3.673 4.340 -0.225 0.000 0.226 38 L C 1.500 178.264 176.870 -0.176 0.000 1.083 38 L CA 3.836 58.501 54.840 -0.292 0.000 0.790 38 L CB -0.228 41.520 42.059 -0.517 0.000 0.898 38 L HN 0.816 8.702 8.230 -0.381 0.115 0.439 39 Q N -2.634 117.078 119.800 -0.148 0.000 2.045 39 Q HA -0.468 3.824 4.340 -0.081 0.000 0.206 39 Q C 2.495 178.415 176.000 -0.133 0.000 0.991 39 Q CA 2.949 58.689 55.803 -0.104 0.000 0.851 39 Q CB -0.435 28.261 28.738 -0.070 0.000 0.911 39 Q HN -0.683 7.494 8.270 -0.155 0.000 0.418 40 A N -0.074 122.660 122.820 -0.144 0.000 1.892 40 A HA -0.339 3.903 4.320 -0.130 0.000 0.218 40 A C 2.436 179.881 177.584 -0.231 0.000 1.188 40 A CA 3.005 54.946 52.037 -0.161 0.000 0.631 40 A CB -0.727 18.177 19.000 -0.161 0.000 0.822 40 A HN 0.470 8.425 8.150 -0.133 0.115 0.447 41 L N -1.229 119.817 121.223 -0.295 0.000 1.970 41 L HA -0.372 3.693 4.340 -0.457 0.000 0.212 41 L C 3.409 179.871 176.870 -0.680 0.000 1.071 41 L CA 3.306 57.838 54.840 -0.514 0.000 0.751 41 L CB 0.052 41.795 42.059 -0.526 0.000 0.889 41 L HN 0.440 8.322 8.230 -0.249 0.199 0.432 42 I N -1.274 119.008 120.570 -0.480 0.000 2.423 42 I HA -0.473 3.479 4.170 -0.363 0.000 0.254 42 I C 1.827 177.825 176.117 -0.198 0.000 1.151 42 I CA 3.533 64.670 61.300 -0.272 0.000 1.421 42 I CB -0.428 37.559 38.000 -0.023 0.000 1.079 42 I HN 0.141 8.165 8.210 -0.311 0.000 0.431 43 A N -2.357 120.347 122.820 -0.192 0.000 2.067 43 A HA -0.106 4.157 4.320 -0.096 0.000 0.217 43 A C 0.473 177.968 177.584 -0.149 0.000 1.156 43 A CA 2.255 54.212 52.037 -0.133 0.000 0.683 43 A CB 0.202 19.137 19.000 -0.109 0.000 0.808 43 A HN 0.085 7.861 8.150 -0.212 0.246 0.455 44 T N -5.509 108.912 114.554 -0.222 0.000 3.129 44 T HA 0.055 4.318 4.350 -0.145 0.000 0.267 44 T C 0.184 174.745 174.700 -0.232 0.000 1.018 44 T CA -0.592 61.387 62.100 -0.202 0.000 0.903 44 T CB 0.941 69.689 68.868 -0.202 0.000 1.067 44 T HN -0.265 7.605 8.240 -0.303 0.188 0.549 45 D N -0.356 119.876 120.400 -0.281 0.000 2.692 45 D HA -0.308 4.220 4.640 -0.187 0.000 0.233 45 D C 0.308 176.470 176.300 -0.229 0.000 1.172 45 D CA 1.332 55.212 54.000 -0.200 0.000 0.636 45 D CB -1.651 39.129 40.800 -0.034 0.000 1.028 45 D HN -0.384 7.622 8.370 -0.284 0.194 0.419 46 G N -4.688 103.681 108.800 -0.718 0.000 2.587 46 G HA2 -0.517 3.077 3.960 -0.610 0.000 0.274 46 G HA3 -0.517 3.515 3.960 0.121 0.000 0.274 46 G C -1.419 173.390 174.900 -0.152 0.000 1.046 46 G CA 0.264 45.140 45.100 -0.372 0.000 1.308 46 G HN -0.416 7.076 8.290 -1.150 0.108 0.529 47 D N 0.639 120.917 120.400 -0.204 0.000 2.470 47 D HA 0.252 4.844 4.640 -0.079 0.000 0.233 47 D C -0.189 176.037 176.300 -0.123 0.000 1.372 47 D CA -0.594 53.330 54.000 -0.127 0.000 0.994 47 D CB 2.047 42.769 40.800 -0.131 0.000 1.377 47 D HN -0.630 7.562 8.370 -0.298 0.000 0.586 48 T N 3.632 118.140 114.554 -0.078 0.000 2.668 48 T HA -0.378 3.911 4.350 -0.102 0.000 0.262 48 T C 1.261 175.926 174.700 -0.059 0.000 1.045 48 T CA 3.817 65.876 62.100 -0.069 0.000 1.152 48 T CB 0.165 69.019 68.868 -0.022 0.000 0.864 48 T HN 0.091 8.301 8.240 -0.050 0.000 0.419 49 N N 1.526 120.207 118.700 -0.031 0.000 2.023 49 N HA -0.393 4.387 4.740 0.066 0.000 0.200 49 N C 1.974 177.487 175.510 0.005 0.000 1.048 49 N CA 3.199 56.251 53.050 0.002 0.000 0.872 49 N CB -0.823 37.628 38.487 -0.060 0.000 1.070 49 N HN 0.138 8.499 8.380 -0.032 0.000 0.441 50 A N -0.662 122.102 122.820 -0.094 0.000 1.873 50 A HA -0.319 3.930 4.320 -0.118 0.000 0.218 50 A C 1.899 179.458 177.584 -0.043 0.000 1.193 50 A CA 2.990 54.971 52.037 -0.092 0.000 0.629 50 A CB -0.888 18.034 19.000 -0.130 0.000 0.826 50 A HN -0.559 7.672 8.150 -0.118 -0.152 0.447 51 A N -1.056 121.699 122.820 -0.109 0.000 1.915 51 A HA -0.443 3.781 4.320 -0.160 0.000 0.220 51 A C 2.116 179.579 177.584 -0.200 0.000 1.198 51 A CA 3.020 54.958 52.037 -0.166 0.000 0.647 51 A CB -0.678 18.198 19.000 -0.206 0.000 0.825 51 A HN 0.034 7.994 8.150 -0.124 0.115 0.456 52 I N -1.067 119.395 120.570 -0.180 0.000 2.113 52 I HA -0.629 3.189 4.170 -0.586 0.000 0.238 52 I C 1.910 178.002 176.117 -0.041 0.000 1.070 52 I CA 5.150 66.311 61.300 -0.231 0.000 1.332 52 I CB -0.016 37.935 38.000 -0.082 0.000 1.044 52 I HN 0.693 8.645 8.210 -0.114 0.190 0.402 53 Y N -0.646 119.599 120.300 -0.093 0.000 2.132 53 Y HA -0.633 3.905 4.550 -0.020 0.000 0.280 53 Y C 2.397 178.266 175.900 -0.052 0.000 1.193 53 Y CA 4.427 62.498 58.100 -0.049 0.000 1.157 53 Y CB -0.599 37.833 38.460 -0.047 0.000 0.966 53 Y HN 0.276 8.651 8.280 0.339 0.108 0.511 54 K N -1.101 119.348 120.400 0.082 0.000 1.973 54 K HA -0.380 3.964 4.320 0.040 0.000 0.210 54 K C 2.191 178.780 176.600 -0.018 0.000 1.045 54 K CA 3.590 59.887 56.287 0.015 0.000 0.937 54 K CB 0.058 32.544 32.500 -0.022 0.000 0.721 54 K HN 0.261 8.443 8.250 0.070 0.110 0.438 55 L N -0.790 120.388 121.223 -0.075 0.000 1.976 55 L HA -0.489 3.833 4.340 -0.030 0.000 0.223 55 L C 1.418 178.311 176.870 0.037 0.000 1.081 55 L CA 3.400 58.204 54.840 -0.061 0.000 0.784 55 L CB -0.562 41.350 42.059 -0.246 0.000 0.896 55 L HN 0.209 8.258 8.230 -0.128 0.105 0.438 56 K N -4.633 115.798 120.400 0.052 0.000 2.032 56 K HA -0.401 4.016 4.320 0.160 0.000 0.218 56 K C 1.703 178.318 176.600 0.025 0.000 1.054 56 K CA 2.493 58.827 56.287 0.079 0.000 0.941 56 K CB 0.031 32.546 32.500 0.025 0.000 0.720 56 K HN 0.103 8.242 8.250 -0.007 0.107 0.449 57 S N -1.633 114.063 115.700 -0.005 0.000 2.380 57 S HA -0.180 4.278 4.470 -0.019 0.000 0.229 57 S C 0.954 175.562 174.600 0.012 0.000 1.050 57 S CA 2.119 60.316 58.200 -0.004 0.000 1.100 57 S CB 0.280 63.483 63.200 0.005 0.000 0.984 57 S HN -0.563 7.736 8.310 -0.018 0.000 0.434 58 S N 0.924 116.637 115.700 0.021 0.000 2.626 58 S HA -0.176 4.309 4.470 0.025 0.000 0.303 58 S C -0.950 173.675 174.600 0.041 0.000 1.256 58 S CA 1.321 59.540 58.200 0.031 0.000 1.069 58 S CB 0.368 63.589 63.200 0.034 0.000 0.807 58 S HN -0.439 7.824 8.310 0.018 0.058 0.500 59 Q N 6.446 126.269 119.800 0.038 0.000 2.788 59 Q HA 0.153 4.515 4.340 0.036 0.000 0.261 59 Q C -0.530 175.509 176.000 0.065 0.000 1.029 59 Q CA -0.649 55.177 55.803 0.039 0.000 0.848 59 Q CB -0.033 28.718 28.738 0.021 0.000 1.185 59 Q HN 0.314 8.605 8.270 0.035 0.000 0.482 60 G N 0.751 109.609 108.800 0.095 0.000 3.703 60 G HA2 0.033 4.100 3.960 0.180 0.000 0.311 60 G HA3 0.033 4.070 3.960 0.128 0.000 0.311 60 G C -1.335 173.724 174.900 0.265 0.000 1.430 60 G CA 0.691 45.887 45.100 0.159 0.000 0.785 60 G HN -0.010 8.335 8.290 0.091 0.000 0.491 61 F N -0.120 119.841 119.950 0.019 0.000 2.127 61 F HA -0.362 4.173 4.527 0.013 0.000 0.329 61 F C -0.948 174.870 175.800 0.029 0.000 1.097 61 F CA 0.366 58.378 58.000 0.019 0.000 1.135 61 F CB -0.327 38.684 39.000 0.017 0.000 1.669 61 F HN 0.049 8.449 8.300 0.166 0.000 0.758 62 S N 3.513 119.253 115.700 0.066 0.000 3.916 62 S HA 0.078 4.623 4.470 0.126 0.000 0.231 62 S C -1.339 173.259 174.600 -0.003 0.000 1.161 62 S CA 0.160 58.407 58.200 0.078 0.000 0.938 62 S CB 1.231 64.496 63.200 0.108 0.000 1.170 62 S HN 0.211 8.486 8.310 -0.059 0.000 0.508 63 G N 1.973 110.737 108.800 -0.061 0.000 2.213 63 G HA2 0.166 4.059 3.960 -0.112 0.000 0.249 63 G HA3 0.166 4.054 3.960 -0.121 0.000 0.249 63 G C -2.907 171.929 174.900 -0.108 0.000 2.618 63 G CA 0.101 45.139 45.100 -0.104 0.000 0.788 63 G HN 0.099 8.354 8.290 -0.059 0.000 0.498 64 P HA 0.121 4.491 4.420 -0.084 0.000 0.279 64 P C -1.167 176.081 177.300 -0.088 0.000 1.318 64 P CA -0.475 62.566 63.100 -0.099 0.000 0.819 64 P CB 0.210 31.842 31.700 -0.113 0.000 0.927 65 S N 4.655 120.307 115.700 -0.080 0.000 2.779 65 S HA 0.211 4.639 4.470 -0.069 0.000 0.293 65 S C -0.810 173.755 174.600 -0.058 0.000 1.150 65 S CA 0.125 58.281 58.200 -0.074 0.000 1.057 65 S CB 1.229 64.374 63.200 -0.093 0.000 1.021 65 S HN 0.291 8.557 8.310 -0.074 0.000 0.485 66 S N 3.061 118.731 115.700 -0.049 0.000 2.667 66 S HA 0.511 4.957 4.470 -0.040 0.000 0.292 66 S C -0.573 174.006 174.600 -0.034 0.000 1.126 66 S CA -0.105 58.071 58.200 -0.040 0.000 0.881 66 S CB 0.709 63.886 63.200 -0.038 0.000 1.132 66 S HN 0.159 8.440 8.310 -0.049 0.000 0.492 67 G N 0.000 108.783 108.800 -0.029 0.000 5.446 67 G HA2 0.000 nan 3.960 nan 0.000 0.244 67 G HA3 0.000 3.945 3.960 -0.024 0.000 0.244 67 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 67 G HN 0.000 8.273 8.290 -0.028 0.000 0.925