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 2d8z_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGCVQ CKKPITTGGV TYREQPWHKE CFVCTACRKQ LSGQRFTARD DATA SEQUENCE DFAYCLNCFC DLYASGPSSG 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 0.000 174.895 174.900 -0.008 0.000 0.000 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.000 2 S N 0.822 116.517 115.700 -0.008 0.000 2.592 2 S HA 0.183 4.648 4.470 -0.009 0.000 0.243 2 S C -0.319 174.276 174.600 -0.009 0.000 1.160 2 S CA -0.069 58.126 58.200 -0.008 0.000 1.145 2 S CB -0.068 63.128 63.200 -0.007 0.000 0.909 2 S HN -0.072 8.234 8.310 -0.007 0.000 0.487 3 S N 2.037 117.731 115.700 -0.010 0.000 2.921 3 S HA 0.219 4.682 4.470 -0.011 0.000 0.244 3 S C -0.764 173.828 174.600 -0.014 0.000 1.291 3 S CA -0.156 58.037 58.200 -0.011 0.000 1.010 3 S CB -0.869 62.325 63.200 -0.011 0.000 1.255 3 S HN -0.051 8.189 8.310 -0.010 0.063 0.492 4 G N 3.332 112.122 108.800 -0.016 0.000 2.020 4 G HA2 0.086 4.033 3.960 -0.023 0.000 0.304 4 G HA3 0.086 4.034 3.960 -0.021 0.000 0.304 4 G C -1.651 173.236 174.900 -0.022 0.000 1.500 4 G CA 0.593 45.680 45.100 -0.020 0.000 1.120 4 G HN -0.249 8.032 8.290 -0.014 0.000 0.555 5 S N 2.535 118.220 115.700 -0.025 0.000 2.638 5 S HA 0.143 4.600 4.470 -0.022 0.000 0.298 5 S C 0.153 174.730 174.600 -0.038 0.000 1.111 5 S CA -0.994 57.191 58.200 -0.026 0.000 1.027 5 S CB 1.479 64.668 63.200 -0.020 0.000 1.064 5 S HN -0.173 8.121 8.310 -0.026 0.000 0.525 6 S N 4.268 119.945 115.700 -0.039 0.000 2.414 6 S HA 0.037 4.466 4.470 -0.068 0.000 0.290 6 S C -0.877 173.675 174.600 -0.080 0.000 1.160 6 S CA 0.555 58.720 58.200 -0.059 0.000 1.069 6 S CB 0.394 63.566 63.200 -0.048 0.000 1.012 6 S HN 0.325 8.618 8.310 -0.029 0.000 0.510 7 G N 2.476 111.207 108.800 -0.116 0.000 2.513 7 G HA2 0.329 4.229 3.960 -0.135 0.000 0.317 7 G HA3 0.329 4.206 3.960 -0.122 0.010 0.317 7 G C -1.566 173.167 174.900 -0.279 0.000 1.277 7 G CA -0.904 44.102 45.100 -0.156 0.000 0.955 7 G HN -0.248 7.973 8.290 -0.115 0.000 0.484 8 C N 4.405 123.433 119.300 -0.452 0.000 2.494 8 C HA -0.249 3.823 4.460 -0.646 0.000 0.399 8 C C 1.101 175.780 174.990 -0.519 0.000 1.388 8 C CA 0.822 59.450 59.018 -0.650 0.000 1.657 8 C CB 0.849 27.941 27.740 -1.080 0.000 2.585 8 C HN 0.193 8.141 8.230 -0.469 0.000 0.601 9 V N 2.200 121.674 119.914 -0.733 0.000 3.125 9 V HA -0.056 3.823 4.120 -0.403 0.000 0.249 9 V C 1.650 177.383 176.094 -0.603 0.000 1.113 9 V CA 2.546 64.467 62.300 -0.632 0.000 1.106 9 V CB 0.108 31.518 31.823 -0.688 0.000 0.768 9 V HN -0.153 7.424 8.190 -1.021 0.000 0.468 10 Q N 2.066 121.383 119.800 -0.805 0.000 1.942 10 Q HA -0.231 3.913 4.340 -0.326 0.000 0.203 10 Q C 1.508 177.420 176.000 -0.147 0.000 0.987 10 Q CA 2.844 58.410 55.803 -0.395 0.000 0.844 10 Q CB -0.023 28.638 28.738 -0.128 0.000 0.911 10 Q HN -0.243 7.379 8.270 -1.080 0.000 0.423 11 C N -7.487 111.757 119.300 -0.093 0.000 2.673 11 C HA 0.364 4.819 4.460 -0.008 0.000 0.264 11 C C -0.938 174.022 174.990 -0.049 0.000 1.304 11 C CA -1.296 57.710 59.018 -0.020 0.000 1.727 11 C CB 1.183 28.959 27.740 0.059 0.000 1.932 11 C HN -0.388 7.778 8.230 -0.106 0.000 0.563 12 K N -2.479 117.848 120.400 -0.121 0.000 3.203 12 K HA -0.386 4.052 4.320 -0.171 -0.221 0.270 12 K C -1.083 175.478 176.600 -0.064 0.000 1.132 12 K CA 0.914 57.132 56.287 -0.116 0.000 0.794 12 K CB -3.136 29.316 32.500 -0.080 0.000 1.270 12 K HN 0.177 8.262 8.250 -0.197 0.046 0.491 13 K N -1.420 118.952 120.400 -0.047 0.000 2.350 13 K HA 0.558 4.888 4.320 0.017 0.000 0.241 13 K C -2.640 173.975 176.600 0.024 0.000 0.994 13 K CA -3.246 53.068 56.287 0.045 0.000 0.839 13 K CB 1.636 34.243 32.500 0.179 0.000 1.244 13 K HN -0.435 7.748 8.250 -0.111 0.000 0.443 14 P HA 0.030 4.446 4.420 -0.007 0.000 0.271 14 P C -0.858 176.538 177.300 0.159 0.000 1.218 14 P CA -0.195 62.934 63.100 0.048 0.000 0.780 14 P CB 0.483 32.204 31.700 0.034 0.000 0.901 15 I N 2.906 123.533 120.570 0.095 0.000 2.390 15 I HA 0.260 4.628 4.170 0.329 0.000 0.283 15 I C 0.267 176.433 176.117 0.082 0.000 1.016 15 I CA -0.598 60.797 61.300 0.158 0.000 1.151 15 I CB -0.041 37.997 38.000 0.062 0.000 1.293 15 I HN -0.399 7.823 8.210 0.021 0.000 0.458 16 T N 4.658 119.258 114.554 0.076 0.000 2.904 16 T HA 0.063 4.432 4.350 0.032 0.000 0.243 16 T C 0.303 175.025 174.700 0.038 0.000 1.024 16 T CA 0.316 62.441 62.100 0.041 0.000 1.158 16 T CB 0.913 69.797 68.868 0.026 0.000 0.867 16 T HN 0.199 8.495 8.240 0.092 0.000 0.429 17 T N 1.649 116.227 114.554 0.039 0.000 2.907 17 T HA 0.142 4.512 4.350 0.034 0.000 0.292 17 T C -0.409 174.319 174.700 0.048 0.000 1.043 17 T CA -0.287 61.834 62.100 0.035 0.000 1.003 17 T CB 1.835 70.715 68.868 0.020 0.000 1.084 17 T HN -0.584 7.679 8.240 0.038 0.000 0.483 18 G N 3.300 112.128 108.800 0.048 0.000 2.392 18 G HA2 -0.225 3.768 3.960 0.054 0.000 0.256 18 G HA3 -0.225 3.765 3.960 0.049 0.000 0.256 18 G C -1.223 173.735 174.900 0.096 0.000 0.920 18 G CA 0.124 45.260 45.100 0.059 0.000 1.316 18 G HN 0.151 8.465 8.290 0.040 0.000 0.416 19 G N -1.414 107.441 108.800 0.090 0.000 2.694 19 G HA2 0.894 4.948 3.960 0.156 0.000 0.290 19 G HA3 0.894 4.912 3.960 0.097 0.000 0.290 19 G C -1.753 173.189 174.900 0.069 0.000 1.386 19 G CA -0.926 44.238 45.100 0.106 0.000 0.872 19 G HN -0.606 7.726 8.290 0.069 0.000 0.475 20 V N -5.433 114.512 119.914 0.052 0.000 3.103 20 V HA 0.713 4.842 4.120 0.015 0.000 0.311 20 V C -1.926 174.152 176.094 -0.027 0.000 1.322 20 V CA -2.462 59.837 62.300 -0.001 0.000 1.063 20 V CB 3.104 34.901 31.823 -0.043 0.000 1.090 20 V HN 0.898 9.127 8.190 0.066 0.000 0.462 21 T N -0.496 114.010 114.554 -0.080 0.000 2.900 21 T HA 0.737 5.321 4.350 0.108 -0.169 0.303 21 T C -1.782 172.873 174.700 -0.075 0.000 1.142 21 T CA -0.689 61.408 62.100 -0.004 0.000 1.007 21 T CB 2.679 71.556 68.868 0.015 0.000 1.156 21 T HN -0.130 8.048 8.240 -0.104 0.000 0.490 22 Y N 4.925 125.180 120.300 -0.076 0.000 2.287 22 Y HA 0.024 4.524 4.550 -0.084 0.000 0.321 22 Y C -2.104 173.844 175.900 0.080 0.000 1.173 22 Y CA 0.406 58.425 58.100 -0.136 0.000 1.124 22 Y CB 1.826 39.909 38.460 -0.629 0.000 1.201 22 Y HN 0.645 8.997 8.280 0.310 0.114 0.421 23 R N 6.353 126.565 120.500 -0.481 0.000 3.322 23 R HA -0.327 3.806 4.340 -0.345 0.000 0.266 23 R C -1.362 174.870 176.300 -0.114 0.000 1.072 23 R CA 0.904 56.766 56.100 -0.396 0.000 0.715 23 R CB -2.068 27.872 30.300 -0.599 0.000 1.199 23 R HN 0.711 8.751 8.270 -0.384 0.000 0.421 24 E N -6.110 114.052 120.200 -0.063 0.000 2.476 24 E HA -0.370 3.968 4.350 -0.019 0.000 0.251 24 E C -1.464 175.145 176.600 0.014 0.000 1.130 24 E CA 1.398 57.785 56.400 -0.021 0.000 0.736 24 E CB -1.054 28.626 29.700 -0.033 0.000 1.298 24 E HN 0.173 8.486 8.360 -0.079 0.000 0.400 25 Q N -2.991 116.856 119.800 0.079 0.000 2.345 25 Q HA 0.363 4.700 4.340 -0.006 0.000 0.275 25 Q C -2.534 173.525 176.000 0.098 0.000 1.063 25 Q CA -2.801 53.049 55.803 0.078 0.000 0.819 25 Q CB 2.818 31.649 28.738 0.155 0.000 1.356 25 Q HN -0.335 7.896 8.270 0.105 0.101 0.418 26 P HA 0.264 4.809 4.420 -0.034 -0.145 0.272 26 P C -1.415 175.675 177.300 -0.350 0.000 1.223 26 P CA -0.570 62.443 63.100 -0.144 0.000 0.784 26 P CB 0.720 32.299 31.700 -0.203 0.000 0.923 27 W N -1.585 119.580 121.300 -0.226 0.000 3.439 27 W HA 0.149 4.687 4.660 -0.202 0.000 0.323 27 W C -1.568 174.872 176.519 -0.131 0.000 1.174 27 W CA -0.385 56.826 57.345 -0.223 0.000 1.224 27 W CB 4.087 33.321 29.460 -0.377 0.000 1.348 27 W HN 0.704 8.809 8.180 0.005 0.078 0.498 28 H N 3.011 122.191 119.070 0.183 0.000 2.707 28 H HA -0.023 4.579 4.556 0.077 0.000 0.359 28 H C 0.981 176.407 175.328 0.164 0.000 1.113 28 H CA 1.118 57.240 56.048 0.124 0.000 1.422 28 H CB 1.420 31.231 29.762 0.081 0.000 1.443 28 H HN 0.670 9.010 8.280 0.099 0.000 0.591 29 K N 3.228 123.780 120.400 0.254 0.000 2.519 29 K HA -0.255 4.176 4.320 0.184 0.000 0.196 29 K C 0.039 176.722 176.600 0.139 0.000 1.041 29 K CA 2.537 58.925 56.287 0.169 0.000 0.954 29 K CB 0.162 32.727 32.500 0.109 0.000 0.774 29 K HN 0.008 8.407 8.250 0.248 0.000 0.480 30 E N -5.906 114.388 120.200 0.155 0.000 2.485 30 E HA 0.140 4.531 4.350 0.069 0.000 0.213 30 E C -0.225 176.459 176.600 0.141 0.000 0.923 30 E CA 0.726 57.186 56.400 0.100 0.000 1.054 30 E CB 0.876 30.602 29.700 0.042 0.000 1.077 30 E HN 0.132 8.524 8.360 0.214 0.096 0.509 31 C N -1.125 118.329 119.300 0.257 0.000 2.527 31 C HA 0.081 4.674 4.460 0.222 0.000 0.280 31 C C 1.590 176.801 174.990 0.368 0.000 1.353 31 C CA 1.336 60.545 59.018 0.318 0.000 1.749 31 C CB 0.459 28.435 27.740 0.394 0.000 2.088 31 C HN -0.476 7.812 8.230 0.323 0.136 0.508 32 F N 4.154 124.185 119.950 0.134 0.000 2.798 32 F HA 0.011 4.308 4.527 -0.383 0.000 0.324 32 F C -1.186 174.430 175.800 -0.307 0.000 1.210 32 F CA -1.675 56.209 58.000 -0.194 0.000 1.379 32 F CB -1.634 37.228 39.000 -0.229 0.000 1.368 32 F HN 0.146 8.718 8.300 0.454 0.000 0.565 33 V N -7.155 112.607 119.914 -0.254 0.000 3.463 33 V HA 0.440 4.587 4.120 -0.340 -0.232 0.302 33 V C -0.920 174.935 176.094 -0.398 0.000 1.097 33 V CA -2.529 59.593 62.300 -0.296 0.000 1.003 33 V CB 2.069 33.819 31.823 -0.122 0.000 1.229 33 V HN -0.250 7.774 8.190 -0.087 0.114 0.444 34 C N -0.988 118.142 119.300 -0.284 0.000 2.758 34 C HA -0.089 4.289 4.460 -0.354 -0.130 0.371 34 C C 1.666 176.520 174.990 -0.226 0.000 1.342 34 C CA 0.702 59.567 59.018 -0.254 0.000 2.257 34 C CB 0.732 28.406 27.740 -0.111 0.000 2.621 34 C HN -0.126 7.909 8.230 -0.209 0.069 0.730 35 T N 3.837 118.234 114.554 -0.262 0.000 3.069 35 T HA 0.126 4.379 4.350 -0.162 0.000 0.252 35 T C -0.169 174.514 174.700 -0.029 0.000 1.053 35 T CA 1.925 63.896 62.100 -0.215 0.000 0.964 35 T CB 0.007 68.585 68.868 -0.483 0.000 1.005 35 T HN 0.341 8.400 8.240 -0.301 0.000 0.532 36 A N 1.149 123.996 122.820 0.046 0.000 2.026 36 A HA 0.214 4.555 4.320 0.035 0.000 0.198 36 A C -0.112 177.480 177.584 0.012 0.000 1.390 36 A CA 1.293 53.365 52.037 0.058 0.000 0.915 36 A CB 0.724 19.789 19.000 0.109 0.000 0.974 36 A HN -0.095 8.019 8.150 0.029 0.054 0.477 37 C N -5.351 113.952 119.300 0.005 0.000 3.336 37 C HA 0.282 4.737 4.460 -0.008 0.000 0.291 37 C C -0.742 174.234 174.990 -0.024 0.000 1.363 37 C CA -1.743 57.271 59.018 -0.008 0.000 1.737 37 C CB 1.163 28.903 27.740 0.000 0.000 2.274 37 C HN -0.690 7.546 8.230 0.010 0.000 0.663 38 R N -2.199 118.275 120.500 -0.043 0.000 3.333 38 R HA -0.468 4.038 4.340 -0.084 -0.216 0.256 38 R C -1.433 174.833 176.300 -0.057 0.000 1.010 38 R CA 0.525 56.591 56.100 -0.056 0.000 0.680 38 R CB -3.139 27.143 30.300 -0.030 0.000 1.102 38 R HN 0.071 8.313 8.270 -0.047 0.000 0.440 39 K N -0.663 119.692 120.400 -0.074 0.000 2.183 39 K HA 0.044 4.339 4.320 -0.042 0.000 0.274 39 K C -0.166 176.372 176.600 -0.103 0.000 1.009 39 K CA -1.149 55.100 56.287 -0.064 0.000 0.888 39 K CB 1.164 33.639 32.500 -0.042 0.000 1.078 39 K HN -0.358 7.877 8.250 -0.086 -0.036 0.459 40 Q N 4.362 124.122 119.800 -0.067 0.000 2.364 40 Q HA -0.212 4.078 4.340 -0.084 0.000 0.263 40 Q C 0.411 176.350 176.000 -0.101 0.000 1.276 40 Q CA 0.964 56.725 55.803 -0.069 0.000 0.923 40 Q CB -1.298 27.431 28.738 -0.015 0.000 1.477 40 Q HN 0.613 8.859 8.270 -0.040 0.000 0.484 41 L N 3.259 124.338 121.223 -0.241 0.000 2.201 41 L HA -0.191 4.058 4.340 -0.150 0.000 0.212 41 L C 0.766 177.562 176.870 -0.123 0.000 1.105 41 L CA 1.268 55.927 54.840 -0.303 0.000 0.775 41 L CB -0.175 41.356 42.059 -0.880 0.000 0.913 41 L HN -0.252 7.778 8.230 -0.333 0.000 0.440 42 S N -1.196 114.479 115.700 -0.043 0.000 2.780 42 S HA -0.254 4.325 4.470 0.181 0.000 0.339 42 S C 0.541 175.198 174.600 0.094 0.000 1.183 42 S CA 2.109 60.373 58.200 0.106 0.000 1.358 42 S CB -1.619 61.662 63.200 0.134 0.000 1.167 42 S HN -0.491 7.748 8.310 -0.076 0.025 0.556 43 G N 4.825 113.703 108.800 0.131 0.000 2.799 43 G HA2 -0.186 3.838 3.960 0.106 0.000 0.200 43 G HA3 -0.186 3.822 3.960 0.080 0.000 0.200 43 G C -1.123 173.844 174.900 0.112 0.000 1.206 43 G CA -0.254 44.910 45.100 0.106 0.000 0.827 43 G HN -0.059 8.344 8.290 0.188 0.000 0.511 44 Q N 1.448 121.312 119.800 0.106 0.000 2.308 44 Q HA 0.031 4.423 4.340 0.087 0.000 0.207 44 Q C -0.789 175.313 176.000 0.170 0.000 1.035 44 Q CA -0.698 55.169 55.803 0.106 0.000 1.008 44 Q CB 0.820 29.603 28.738 0.075 0.000 1.168 44 Q HN -0.305 8.016 8.270 0.085 0.000 0.565 45 R N -0.400 120.180 120.500 0.133 0.000 2.490 45 R HA 0.036 4.439 4.340 0.105 0.000 0.280 45 R C -0.901 175.524 176.300 0.208 0.000 1.077 45 R CA 0.270 56.444 56.100 0.124 0.000 1.065 45 R CB 0.306 30.644 30.300 0.064 0.000 1.003 45 R HN 0.289 8.619 8.270 0.099 0.000 0.470 46 F N -1.476 118.462 119.950 -0.020 0.000 2.725 46 F HA 0.276 4.783 4.527 -0.034 0.000 0.309 46 F C -2.511 173.250 175.800 -0.064 0.000 1.132 46 F CA -0.757 57.209 58.000 -0.056 0.000 0.957 46 F CB 2.660 41.581 39.000 -0.132 0.000 1.286 46 F HN -0.181 8.053 8.300 -0.110 0.000 0.440 47 T N 2.612 117.096 114.554 -0.117 0.000 3.032 47 T HA 0.232 4.314 4.350 -0.448 0.000 0.312 47 T C -1.162 173.523 174.700 -0.026 0.000 1.078 47 T CA -0.718 61.235 62.100 -0.245 0.000 1.028 47 T CB 2.334 71.010 68.868 -0.320 0.000 1.091 47 T HN 0.052 8.361 8.240 0.115 0.000 0.457 48 A N 6.420 129.265 122.820 0.043 0.000 2.371 48 A HA 0.169 4.699 4.320 0.187 -0.098 0.257 48 A C -0.781 176.859 177.584 0.093 0.000 1.089 48 A CA 0.172 52.295 52.037 0.143 0.000 0.794 48 A CB 0.892 20.028 19.000 0.226 0.000 1.029 48 A HN 0.443 8.592 8.150 -0.001 0.000 0.488 49 R N 1.400 122.034 120.500 0.222 0.000 2.074 49 R HA -0.065 4.271 4.340 -0.007 0.000 0.218 49 R C 0.452 176.820 176.300 0.114 0.000 1.137 49 R CA 1.467 57.645 56.100 0.131 0.000 0.998 49 R CB 1.036 31.457 30.300 0.203 0.000 0.895 49 R HN 0.256 8.756 8.270 0.383 0.000 0.442 50 D N -2.852 117.670 120.400 0.204 0.000 2.954 50 D HA 0.154 4.847 4.640 0.088 0.000 0.266 50 D C -0.266 176.100 176.300 0.110 0.000 1.277 50 D CA 1.487 55.573 54.000 0.144 0.000 1.130 50 D CB 1.374 42.279 40.800 0.174 0.000 1.440 50 D HN 0.136 8.701 8.370 0.325 0.000 0.427 51 D N -3.559 116.900 120.400 0.099 0.000 2.409 51 D HA 0.258 4.900 4.640 0.003 0.000 0.301 51 D C -0.841 175.331 176.300 -0.214 0.000 1.095 51 D CA 0.423 54.347 54.000 -0.125 0.000 0.929 51 D CB 1.855 42.400 40.800 -0.425 0.000 1.623 51 D HN 0.273 8.796 8.370 0.255 0.000 0.506 52 F N -0.325 119.661 119.950 0.059 0.000 2.370 52 F HA 0.103 4.486 4.527 -0.240 0.000 0.319 52 F C -1.252 174.334 175.800 -0.358 0.000 1.129 52 F CA -0.930 56.944 58.000 -0.210 0.000 1.109 52 F CB 0.963 39.779 39.000 -0.308 0.000 1.262 52 F HN -0.734 7.748 8.300 0.303 0.000 0.534 53 A N -1.323 121.234 122.820 -0.439 0.000 2.304 53 A HA 0.445 4.705 4.320 -0.100 0.000 0.323 53 A C -2.001 175.252 177.584 -0.552 0.000 1.195 53 A CA -1.062 50.737 52.037 -0.397 0.000 0.826 53 A CB 1.293 19.920 19.000 -0.622 0.000 1.184 53 A HN 0.451 8.312 8.150 -0.482 0.000 0.496 54 Y N 2.349 122.689 120.300 0.067 0.000 2.332 54 Y HA 0.387 4.955 4.550 0.029 0.000 0.326 54 Y C 0.394 176.368 175.900 0.123 0.000 0.978 54 Y CA -2.076 56.079 58.100 0.092 0.000 1.205 54 Y CB 1.753 40.329 38.460 0.194 0.000 1.131 54 Y HN -0.342 8.046 8.280 0.179 0.000 0.462 55 C N 2.724 122.141 119.300 0.194 0.000 2.597 55 C HA -0.054 4.522 4.460 0.194 0.000 0.412 55 C C 1.466 176.605 174.990 0.249 0.000 1.348 55 C CA -1.025 58.100 59.018 0.178 0.000 1.769 55 C CB 0.436 28.233 27.740 0.094 0.000 2.641 55 C HN 0.220 8.517 8.230 0.111 0.000 0.612 56 L N 3.377 124.743 121.223 0.238 0.000 2.040 56 L HA -0.503 4.138 4.340 0.502 0.000 0.228 56 L C 1.825 178.848 176.870 0.254 0.000 1.092 56 L CA 3.946 58.974 54.840 0.313 0.000 0.805 56 L CB -1.212 40.972 42.059 0.208 0.000 0.905 56 L HN 0.646 8.991 8.230 0.192 0.000 0.443 57 N N -2.090 116.700 118.700 0.150 0.000 2.023 57 N HA -0.377 4.400 4.740 0.060 0.000 0.200 57 N C 1.742 177.299 175.510 0.078 0.000 1.048 57 N CA 2.889 55.991 53.050 0.086 0.000 0.872 57 N CB -0.922 37.602 38.487 0.061 0.000 1.070 57 N HN 0.013 8.480 8.380 0.136 -0.005 0.441 58 C N -0.428 118.939 119.300 0.112 0.000 2.413 58 C HA -0.240 4.233 4.460 0.022 0.000 0.276 58 C C 1.846 176.899 174.990 0.104 0.000 1.236 58 C CA 3.604 62.676 59.018 0.090 0.000 1.735 58 C CB -1.274 26.555 27.740 0.148 0.000 2.031 58 C HN -0.618 7.688 8.230 0.127 0.000 0.474 59 F N 1.515 121.524 119.950 0.098 0.000 2.115 59 F HA -0.359 4.265 4.527 0.162 0.000 0.300 59 F C 0.451 176.319 175.800 0.113 0.000 1.092 59 F CA 2.360 60.444 58.000 0.139 0.000 1.245 59 F CB -0.190 38.908 39.000 0.164 0.000 0.995 59 F HN 0.497 8.924 8.300 0.394 0.110 0.481 60 C N -3.720 115.378 119.300 -0.336 0.000 2.396 60 C HA -0.010 4.031 4.460 -0.699 0.000 0.334 60 C C -0.379 174.485 174.990 -0.210 0.000 1.313 60 C CA 0.321 59.077 59.018 -0.437 0.000 1.719 60 C CB -1.666 25.904 27.740 -0.283 0.000 1.893 60 C HN 0.190 8.393 8.230 -0.035 0.007 0.589 61 D N 0.552 120.855 120.400 -0.162 0.000 2.559 61 D HA 0.097 4.668 4.640 -0.114 0.000 0.296 61 D C 0.784 176.983 176.300 -0.168 0.000 1.118 61 D CA 1.065 54.989 54.000 -0.127 0.000 0.967 61 D CB 2.074 42.825 40.800 -0.082 0.000 1.607 61 D HN -0.023 8.048 8.370 -0.158 0.203 0.493 62 L N -0.728 120.347 121.223 -0.247 0.000 1.988 62 L HA -0.289 3.863 4.340 -0.313 0.000 0.207 62 L C 2.100 178.714 176.870 -0.427 0.000 1.071 62 L CA 2.936 57.525 54.840 -0.419 0.000 0.744 62 L CB 0.046 41.675 42.059 -0.717 0.000 0.893 62 L HN 0.262 8.363 8.230 -0.216 0.000 0.433 63 Y N -3.263 116.946 120.300 -0.152 0.000 2.177 63 Y HA -0.151 4.341 4.550 -0.098 0.000 0.291 63 Y C 0.965 176.779 175.900 -0.142 0.000 1.117 63 Y CA 0.500 58.525 58.100 -0.126 0.000 1.114 63 Y CB -0.346 38.058 38.460 -0.094 0.000 1.017 63 Y HN -0.585 7.486 8.280 -0.349 0.000 0.505 64 A N 0.003 122.793 122.820 -0.050 0.000 2.547 64 A HA -0.205 4.063 4.320 -0.086 0.000 0.233 64 A C -0.872 176.661 177.584 -0.085 0.000 1.067 64 A CA 1.196 53.164 52.037 -0.115 0.000 0.763 64 A CB 0.173 19.038 19.000 -0.225 0.000 1.007 64 A HN -0.225 7.869 8.150 -0.093 0.000 0.506 65 S N -1.440 114.220 115.700 -0.067 0.000 2.567 65 S HA 0.041 4.475 4.470 -0.060 0.000 0.270 65 S C 0.289 174.863 174.600 -0.043 0.000 1.152 65 S CA -0.535 57.634 58.200 -0.053 0.000 0.835 65 S CB 1.604 64.780 63.200 -0.041 0.000 1.115 65 S HN -0.054 8.217 8.310 -0.066 0.000 0.459 66 G N 1.668 110.446 108.800 -0.037 0.000 2.532 66 G HA2 0.430 4.372 3.960 -0.030 0.000 0.291 66 G HA3 0.430 4.373 3.960 -0.029 0.000 0.291 66 G C -1.516 173.370 174.900 -0.023 0.000 1.349 66 G CA -1.110 43.972 45.100 -0.030 0.000 1.038 66 G HN 0.051 8.318 8.290 -0.039 0.000 0.518 67 P HA 0.153 4.564 4.420 -0.014 0.000 0.296 67 P C -0.064 177.227 177.300 -0.015 0.000 1.295 67 P CA -0.859 62.231 63.100 -0.015 0.000 0.754 67 P CB 1.157 32.849 31.700 -0.013 0.000 1.311 68 S N -1.534 114.158 115.700 -0.012 0.000 2.325 68 S HA -0.166 4.296 4.470 -0.013 0.000 0.213 68 S C 1.412 176.005 174.600 -0.012 0.000 1.031 68 S CA 2.278 60.471 58.200 -0.012 0.000 0.984 68 S CB -0.149 63.045 63.200 -0.010 0.000 0.939 68 S HN 0.118 8.421 8.310 -0.011 0.000 0.438 69 S N 1.862 117.556 115.700 -0.011 0.000 3.812 69 S HA 0.143 4.607 4.470 -0.011 0.000 0.195 69 S C -1.294 173.299 174.600 -0.011 0.000 1.460 69 S CA -0.772 57.422 58.200 -0.010 0.000 1.052 69 S CB -1.174 62.021 63.200 -0.009 0.000 1.385 69 S HN -0.176 8.128 8.310 -0.010 0.000 0.490 70 G N 0.000 108.792 108.800 -0.013 0.000 5.446 70 G HA2 0.000 nan 3.960 nan 0.000 0.244 70 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 70 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 70 G HN 0.000 8.223 8.290 -0.014 0.058 0.925