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 1fex_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRIAFTDADD VAILTYVKEN ARSPSSVTGN ALWKAMEKSS LTQHSWQSLK DATA SEQUENCE DRYLKHLRG 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 3.933 3.960 -0.044 0.000 0.244 1 G C 0.000 174.865 174.900 -0.059 0.000 0.946 1 G CA 0.000 45.074 45.100 -0.044 0.000 0.502 2 R N 3.225 123.691 120.500 -0.057 0.000 4.017 2 R HA 0.185 4.475 4.340 -0.083 0.000 0.272 2 R C -0.445 175.785 176.300 -0.117 0.000 1.516 2 R CA -0.895 55.162 56.100 -0.072 0.000 1.519 2 R CB -0.688 29.588 30.300 -0.040 0.000 1.422 2 R HN 0.391 8.636 8.270 -0.042 0.000 0.719 3 I N -0.891 119.594 120.570 -0.142 0.000 7.292 3 I HA -0.519 3.546 4.170 -0.175 0.000 0.126 3 I C -2.120 173.846 176.117 -0.251 0.000 1.519 3 I CA 0.508 61.682 61.300 -0.209 0.000 2.398 3 I CB 0.490 38.329 38.000 -0.269 0.000 3.030 3 I HN -0.379 7.709 8.210 -0.116 0.053 0.266 4 A N -0.465 122.169 122.820 -0.310 0.000 2.515 4 A HA 0.103 4.302 4.320 -0.202 0.000 0.296 4 A C -2.087 175.244 177.584 -0.421 0.000 1.094 4 A CA -0.665 51.212 52.037 -0.266 0.000 0.718 4 A CB 2.562 21.506 19.000 -0.093 0.000 1.307 4 A HN -0.002 7.981 8.150 -0.280 0.000 0.408 5 F N -0.991 119.004 119.950 0.075 0.000 2.508 5 F HA 0.245 4.888 4.527 -0.011 -0.122 0.325 5 F C -0.079 175.733 175.800 0.019 0.000 1.090 5 F CA -1.543 56.465 58.000 0.014 0.000 0.945 5 F CB 3.337 42.322 39.000 -0.025 0.000 1.156 5 F HN 0.112 8.479 8.300 0.111 0.000 0.463 6 T N 0.489 115.169 114.554 0.211 0.000 2.819 6 T HA 0.341 4.753 4.350 0.103 0.000 0.271 6 T C 0.224 174.981 174.700 0.095 0.000 0.986 6 T CA -2.337 59.836 62.100 0.121 0.000 0.989 6 T CB 1.311 70.237 68.868 0.097 0.000 1.396 6 T HN 0.434 9.140 8.240 0.234 -0.326 0.597 7 D N 0.243 120.681 120.400 0.063 0.000 2.183 7 D HA -0.099 4.562 4.640 0.035 0.000 0.203 7 D C 1.523 177.850 176.300 0.045 0.000 0.969 7 D CA 3.536 57.562 54.000 0.044 0.000 0.842 7 D CB -0.247 40.572 40.800 0.033 0.000 0.957 7 D HN 0.363 8.768 8.370 0.059 0.000 0.484 8 A N -0.951 121.903 122.820 0.056 0.000 1.929 8 A HA -0.192 4.155 4.320 0.046 0.000 0.216 8 A C 1.640 179.260 177.584 0.060 0.000 1.176 8 A CA 2.728 54.799 52.037 0.056 0.000 0.628 8 A CB -0.447 18.591 19.000 0.063 0.000 0.816 8 A HN -0.500 7.671 8.150 0.062 0.016 0.444 9 D N -1.408 119.039 120.400 0.078 0.000 2.144 9 D HA -0.280 4.393 4.640 0.055 0.000 0.199 9 D C 1.825 178.131 176.300 0.011 0.000 0.984 9 D CA 3.860 57.898 54.000 0.064 0.000 0.834 9 D CB -0.445 40.449 40.800 0.157 0.000 0.955 9 D HN -0.632 7.795 8.370 0.096 0.000 0.465 10 D N -0.026 120.380 120.400 0.010 0.000 2.144 10 D HA -0.165 4.441 4.640 -0.057 0.000 0.199 10 D C 2.784 179.091 176.300 0.012 0.000 0.984 10 D CA 3.261 57.252 54.000 -0.016 0.000 0.834 10 D CB -0.171 40.623 40.800 -0.011 0.000 0.955 10 D HN -0.624 7.769 8.370 0.037 0.000 0.465 11 V N -0.077 119.852 119.914 0.025 0.000 2.591 11 V HA -0.356 3.782 4.120 0.031 0.000 0.249 11 V C 1.701 177.822 176.094 0.046 0.000 1.053 11 V CA 3.485 65.805 62.300 0.033 0.000 1.068 11 V CB -0.072 31.770 31.823 0.032 0.000 0.689 11 V HN -0.710 7.395 8.190 0.028 0.102 0.462 12 A N 0.696 123.545 122.820 0.048 0.000 1.874 12 A HA -0.179 4.187 4.320 0.077 0.000 0.214 12 A C 1.926 179.554 177.584 0.074 0.000 1.189 12 A CA 3.282 55.357 52.037 0.064 0.000 0.615 12 A CB -0.564 18.468 19.000 0.054 0.000 0.830 12 A HN 0.026 8.116 8.150 0.042 0.085 0.443 13 I N -1.302 119.293 120.570 0.042 0.000 2.286 13 I HA -0.384 3.809 4.170 0.038 0.000 0.248 13 I C 1.988 178.162 176.117 0.096 0.000 1.115 13 I CA 3.860 65.191 61.300 0.052 0.000 1.392 13 I CB -0.054 37.945 38.000 -0.001 0.000 1.065 13 I HN 0.467 8.575 8.210 0.021 0.114 0.418 14 L N -0.235 121.039 121.223 0.084 0.000 1.973 14 L HA -0.299 4.121 4.340 0.133 0.000 0.208 14 L C 1.333 178.247 176.870 0.073 0.000 1.073 14 L CA 3.911 58.807 54.840 0.094 0.000 0.746 14 L CB -0.502 41.599 42.059 0.070 0.000 0.891 14 L HN -0.498 7.768 8.230 0.060 0.000 0.433 15 T N 0.982 115.575 114.554 0.065 0.000 2.721 15 T HA -0.527 3.835 4.350 0.020 0.000 0.268 15 T C 2.010 176.731 174.700 0.036 0.000 1.038 15 T CA 5.410 67.536 62.100 0.044 0.000 1.145 15 T CB -0.165 68.733 68.868 0.051 0.000 0.858 15 T HN -0.448 7.830 8.240 0.063 0.000 0.459 16 Y N 2.126 122.393 120.300 -0.056 0.000 2.176 16 Y HA -0.213 4.286 4.550 -0.085 0.000 0.291 16 Y C 1.360 177.160 175.900 -0.166 0.000 1.122 16 Y CA 3.371 61.412 58.100 -0.099 0.000 1.128 16 Y CB 0.394 38.798 38.460 -0.093 0.000 1.005 16 Y HN -0.510 7.868 8.280 0.197 0.020 0.509 17 V N -1.173 118.772 119.914 0.051 0.000 2.407 17 V HA -0.557 3.388 4.120 -0.292 0.000 0.248 17 V C 1.087 177.103 176.094 -0.131 0.000 1.055 17 V CA 3.863 66.064 62.300 -0.165 0.000 1.049 17 V CB -0.069 31.632 31.823 -0.203 0.000 0.662 17 V HN -0.075 8.088 8.190 0.135 0.107 0.455 18 K N -3.006 117.364 120.400 -0.051 0.000 2.217 18 K HA -0.255 4.062 4.320 -0.005 0.000 0.202 18 K C 0.435 176.984 176.600 -0.085 0.000 1.051 18 K CA 2.218 58.486 56.287 -0.032 0.000 0.952 18 K CB 0.317 32.820 32.500 0.005 0.000 0.736 18 K HN -0.044 8.074 8.250 -0.012 0.125 0.453 19 E N -3.541 116.572 120.200 -0.145 0.000 2.051 19 E HA -0.204 4.073 4.350 -0.122 0.000 0.189 19 E C 1.334 177.805 176.600 -0.216 0.000 0.979 19 E CA 2.165 58.459 56.400 -0.177 0.000 0.803 19 E CB 0.239 29.802 29.700 -0.228 0.000 0.761 19 E HN -0.604 7.532 8.360 -0.159 0.129 0.451 20 N N -2.173 116.340 118.700 -0.312 0.000 2.413 20 N HA -0.020 4.584 4.740 -0.227 0.000 0.193 20 N C -0.367 175.015 175.510 -0.213 0.000 1.043 20 N CA 1.005 53.884 53.050 -0.285 0.000 0.910 20 N CB 0.522 38.758 38.487 -0.418 0.000 1.111 20 N HN -0.345 7.800 8.380 -0.392 0.000 0.452 21 A N 0.796 123.466 122.820 -0.249 0.000 2.618 21 A HA -0.210 4.011 4.320 -0.165 0.000 0.293 21 A C -1.311 176.223 177.584 -0.083 0.000 1.413 21 A CA 1.173 53.097 52.037 -0.188 0.000 1.074 21 A CB -1.191 17.628 19.000 -0.303 0.000 1.087 21 A HN -0.070 7.887 8.150 -0.322 0.000 0.553 22 R N 1.307 121.775 120.500 -0.053 0.000 2.582 22 R HA 0.208 4.554 4.340 0.011 0.000 0.453 22 R C -1.759 174.543 176.300 0.002 0.000 0.969 22 R CA -0.257 55.834 56.100 -0.014 0.000 1.113 22 R CB 1.208 31.488 30.300 -0.034 0.000 1.507 22 R HN -0.107 8.124 8.270 -0.065 0.000 0.587 23 S N -0.387 115.320 115.700 0.012 0.000 2.643 23 S HA 0.401 4.886 4.470 0.025 0.000 0.270 23 S C -2.341 172.285 174.600 0.044 0.000 1.166 23 S CA -1.852 56.361 58.200 0.021 0.000 0.815 23 S CB 0.732 63.933 63.200 0.002 0.000 1.139 23 S HN -0.500 7.816 8.310 0.010 0.000 0.472 24 P HA 0.372 4.840 4.420 0.080 0.000 0.220 24 P C -1.349 175.984 177.300 0.054 0.000 1.806 24 P CA 0.214 63.349 63.100 0.059 0.000 0.976 24 P CB -1.531 30.197 31.700 0.047 0.000 1.952 25 S N 0.360 116.094 115.700 0.057 0.000 4.257 25 S HA 0.042 4.544 4.470 0.054 0.000 0.208 25 S C 0.878 175.514 174.600 0.060 0.000 1.152 25 S CA 1.551 59.779 58.200 0.048 0.000 1.110 25 S CB 1.123 64.334 63.200 0.018 0.000 1.434 25 S HN 0.131 8.414 8.310 0.063 0.065 0.509 26 S N 3.493 119.206 115.700 0.022 0.000 2.399 26 S HA -0.220 4.228 4.470 -0.037 0.000 0.231 26 S C 1.421 176.079 174.600 0.097 0.000 1.022 26 S CA 4.055 62.238 58.200 -0.028 0.000 0.983 26 S CB 0.328 63.449 63.200 -0.132 0.000 0.803 26 S HN 0.015 8.327 8.310 0.004 0.000 0.480 27 V N -4.653 115.378 119.914 0.195 0.000 3.471 27 V HA -0.045 4.585 4.120 0.850 0.000 0.258 27 V C 0.697 177.030 176.094 0.397 0.000 1.192 27 V CA 1.791 64.367 62.300 0.459 0.000 1.116 27 V CB -0.449 31.582 31.823 0.345 0.000 0.792 27 V HN -0.752 7.494 8.190 0.125 0.019 0.459 28 T N 0.300 115.004 114.554 0.249 0.000 2.976 28 T HA -0.099 4.351 4.350 0.167 0.000 0.257 28 T C 0.890 175.686 174.700 0.160 0.000 1.051 28 T CA 2.739 64.943 62.100 0.174 0.000 1.141 28 T CB 0.203 69.142 68.868 0.117 0.000 0.881 28 T HN -0.083 8.167 8.240 0.200 0.110 0.461 29 G N -0.006 108.897 108.800 0.172 0.000 2.641 29 G HA2 0.157 4.170 3.960 0.088 0.000 0.239 29 G HA3 0.157 4.166 3.960 0.082 0.000 0.239 29 G C -2.436 172.574 174.900 0.183 0.000 1.402 29 G CA -1.149 44.025 45.100 0.123 0.000 1.046 29 G HN -0.396 8.004 8.290 0.183 0.000 0.565 30 N N -1.954 116.778 118.700 0.053 0.000 2.497 30 N HA 0.158 5.051 4.740 0.255 0.000 0.284 30 N C -0.316 175.136 175.510 -0.097 0.000 1.459 30 N CA -0.346 52.664 53.050 -0.066 0.000 0.899 30 N CB 0.300 38.431 38.487 -0.593 0.000 1.316 30 N HN 0.190 8.564 8.380 -0.011 0.000 0.500 31 A N 1.611 124.445 122.820 0.024 0.000 1.884 31 A HA 0.005 4.266 4.320 -0.099 0.000 0.212 31 A C 1.413 178.960 177.584 -0.061 0.000 1.265 31 A CA 2.354 54.360 52.037 -0.052 0.000 0.626 31 A CB -0.161 18.815 19.000 -0.041 0.000 0.943 31 A HN -0.142 8.012 8.150 0.102 0.057 0.466 32 L N -1.238 119.900 121.223 -0.142 0.000 2.129 32 L HA -0.307 3.971 4.340 -0.103 0.000 0.212 32 L C 1.933 178.647 176.870 -0.261 0.000 1.087 32 L CA 3.093 57.782 54.840 -0.252 0.000 0.757 32 L CB -0.125 41.633 42.059 -0.502 0.000 0.896 32 L HN 0.056 8.211 8.230 -0.124 0.000 0.434 33 W N -4.690 116.638 121.300 0.045 0.000 2.452 33 W HA -0.339 4.372 4.660 0.085 0.000 0.313 33 W C 1.516 178.083 176.519 0.080 0.000 1.176 33 W CA 2.816 60.228 57.345 0.112 0.000 1.350 33 W CB -0.762 28.875 29.460 0.296 0.000 1.148 33 W HN -0.140 7.943 8.180 -0.113 0.028 0.498 34 K N -0.906 119.559 120.400 0.108 0.000 2.063 34 K HA -0.380 3.937 4.320 -0.006 0.000 0.208 34 K C 2.528 179.130 176.600 0.005 0.000 1.048 34 K CA 2.997 59.230 56.287 -0.090 0.000 0.928 34 K CB -0.401 31.871 32.500 -0.379 0.000 0.713 34 K HN -0.737 7.529 8.250 0.027 0.000 0.442 35 A N -1.737 121.081 122.820 -0.005 0.000 1.940 35 A HA -0.312 4.012 4.320 0.006 0.000 0.219 35 A C 1.603 179.205 177.584 0.029 0.000 1.176 35 A CA 3.202 55.249 52.037 0.016 0.000 0.631 35 A CB -0.674 18.342 19.000 0.027 0.000 0.814 35 A HN 0.536 8.554 8.150 -0.020 0.119 0.446 36 M N -1.137 118.453 119.600 -0.017 0.000 2.175 36 M HA -0.316 4.059 4.480 -0.175 0.000 0.264 36 M C 2.037 178.316 176.300 -0.035 0.000 1.063 36 M CA 2.925 58.124 55.300 -0.169 0.000 1.119 36 M CB 0.008 32.316 32.600 -0.485 0.000 1.377 36 M HN -0.728 7.455 8.290 -0.005 0.105 0.415 37 E N -1.860 118.382 120.200 0.069 0.000 2.209 37 E HA -0.252 4.169 4.350 0.119 0.000 0.196 37 E C 1.533 178.176 176.600 0.072 0.000 0.993 37 E CA 2.532 59.003 56.400 0.118 0.000 0.819 37 E CB -0.092 29.741 29.700 0.222 0.000 0.745 37 E HN -0.504 7.833 8.360 0.109 0.088 0.477 38 K N -3.154 117.276 120.400 0.051 0.000 2.186 38 K HA -0.055 4.290 4.320 0.041 0.000 0.202 38 K C 0.221 176.841 176.600 0.032 0.000 1.052 38 K CA 1.500 57.810 56.287 0.038 0.000 0.965 38 K CB 0.693 33.210 32.500 0.029 0.000 0.746 38 K HN -0.763 7.375 8.250 0.046 0.140 0.457 39 S N -1.500 114.217 115.700 0.028 0.000 2.512 39 S HA 0.193 4.681 4.470 0.031 0.000 0.161 39 S C -1.521 173.091 174.600 0.019 0.000 1.383 39 S CA -0.966 57.253 58.200 0.032 0.000 1.248 39 S CB 0.410 63.637 63.200 0.045 0.000 1.488 39 S HN -0.730 7.484 8.310 0.022 0.109 0.382 40 S N 0.752 116.449 115.700 -0.004 0.000 2.646 40 S HA 0.139 4.528 4.470 -0.134 0.000 0.276 40 S C 0.039 174.643 174.600 0.007 0.000 1.222 40 S CA -0.592 57.578 58.200 -0.050 0.000 1.014 40 S CB 1.210 64.387 63.200 -0.039 0.000 0.991 40 S HN -0.130 8.187 8.310 0.012 0.000 0.533 41 L N 1.540 122.771 121.223 0.014 0.000 2.179 41 L HA 0.000 4.370 4.340 0.049 0.000 0.208 41 L C 0.267 177.167 176.870 0.051 0.000 1.096 41 L CA 2.111 56.979 54.840 0.046 0.000 0.779 41 L CB 0.220 42.317 42.059 0.064 0.000 0.922 41 L HN 0.494 8.710 8.230 -0.023 0.000 0.443 42 T N -5.586 109.005 114.554 0.061 0.000 2.864 42 T HA 0.074 4.472 4.350 0.081 0.000 0.276 42 T C -1.362 173.402 174.700 0.107 0.000 1.006 42 T CA -1.788 60.369 62.100 0.095 0.000 0.970 42 T CB 1.651 70.598 68.868 0.131 0.000 1.420 42 T HN -0.821 7.446 8.240 0.046 0.000 0.601 43 Q N 0.394 120.276 119.800 0.136 0.000 2.462 43 Q HA 0.170 4.545 4.340 0.057 0.000 0.247 43 Q C -1.212 174.821 176.000 0.055 0.000 1.044 43 Q CA -0.518 55.328 55.803 0.071 0.000 0.803 43 Q CB 0.018 28.761 28.738 0.009 0.000 1.190 43 Q HN 0.223 8.595 8.270 0.169 0.000 0.507 44 H N 2.780 121.874 119.070 0.040 0.000 3.014 44 H HA 0.258 4.820 4.556 0.010 0.000 0.337 44 H C -1.653 173.717 175.328 0.070 0.000 1.320 44 H CA -0.529 55.550 56.048 0.052 0.000 1.128 44 H CB 3.855 33.694 29.762 0.128 0.000 1.862 44 H HN 0.174 8.550 8.280 0.159 0.000 0.536 45 S N 0.739 116.542 115.700 0.171 0.000 2.694 45 S HA 0.204 4.771 4.470 0.162 0.000 0.278 45 S C 0.078 174.814 174.600 0.227 0.000 1.152 45 S CA -0.537 57.749 58.200 0.143 0.000 1.010 45 S CB 1.441 64.644 63.200 0.004 0.000 1.104 45 S HN 0.216 8.618 8.310 0.153 0.000 0.547 46 W N -1.242 120.140 121.300 0.136 0.000 2.630 46 W HA 0.179 4.981 4.660 0.236 0.000 0.271 46 W C 0.279 176.858 176.519 0.100 0.000 1.244 46 W CA 1.496 58.946 57.345 0.174 0.000 1.353 46 W CB -0.340 29.225 29.460 0.174 0.000 1.080 46 W HN 0.206 8.535 8.180 0.249 0.000 0.594 47 Q N 1.494 120.459 119.800 -1.392 0.000 1.948 47 Q HA -0.461 2.577 4.340 -2.171 0.000 0.205 47 Q C 2.079 177.752 176.000 -0.544 0.000 0.992 47 Q CA 4.137 59.095 55.803 -1.408 0.000 0.849 47 Q CB -0.290 27.829 28.738 -1.030 0.000 0.918 47 Q HN 0.154 7.571 8.270 -1.421 0.000 0.421 48 S N -0.786 114.772 115.700 -0.236 0.000 2.420 48 S HA -0.272 4.210 4.470 0.019 0.000 0.237 48 S C 2.046 176.771 174.600 0.209 0.000 1.023 48 S CA 3.201 61.445 58.200 0.073 0.000 0.991 48 S CB -0.564 62.749 63.200 0.187 0.000 0.792 48 S HN 0.145 8.303 8.310 -0.255 0.000 0.488 49 L N 1.465 122.773 121.223 0.142 0.000 1.973 49 L HA -0.218 4.195 4.340 0.121 0.000 0.208 49 L C 1.697 178.463 176.870 -0.172 0.000 1.073 49 L CA 2.981 57.904 54.840 0.139 0.000 0.746 49 L CB -0.881 41.393 42.059 0.358 0.000 0.891 49 L HN -0.480 7.663 8.230 0.072 0.131 0.433 50 K N -1.284 118.810 120.400 -0.510 0.000 2.155 50 K HA -0.329 2.765 4.320 -2.044 0.000 0.203 50 K C 2.317 178.626 176.600 -0.485 0.000 1.052 50 K CA 2.840 58.436 56.287 -1.152 0.000 0.948 50 K CB -0.396 31.395 32.500 -1.181 0.000 0.728 50 K HN 0.143 8.225 8.250 -0.280 0.000 0.448 51 D N -0.684 119.525 120.400 -0.318 0.000 2.097 51 D HA -0.273 4.253 4.640 -0.191 0.000 0.195 51 D C 2.282 178.505 176.300 -0.127 0.000 0.989 51 D CA 3.832 57.716 54.000 -0.194 0.000 0.827 51 D CB 0.366 41.063 40.800 -0.172 0.000 0.966 51 D HN 0.294 8.337 8.370 -0.336 0.126 0.456 52 R N -1.440 119.016 120.500 -0.074 0.000 2.115 52 R HA -0.290 4.008 4.340 -0.070 0.000 0.230 52 R C 2.190 178.510 176.300 0.033 0.000 1.111 52 R CA 2.537 58.618 56.100 -0.031 0.000 0.976 52 R CB -0.474 29.735 30.300 -0.151 0.000 0.870 52 R HN -0.359 7.769 8.270 -0.062 0.105 0.445 53 Y N 1.087 121.303 120.300 -0.141 0.000 2.049 53 Y HA -0.345 4.216 4.550 0.020 0.000 0.277 53 Y C 2.007 177.891 175.900 -0.026 0.000 1.143 53 Y CA 3.871 61.942 58.100 -0.049 0.000 1.115 53 Y CB -0.098 38.303 38.460 -0.099 0.000 0.975 53 Y HN -0.789 7.394 8.280 0.022 0.110 0.487 54 L N -4.214 117.007 121.223 -0.003 0.000 2.275 54 L HA -0.366 3.915 4.340 -0.098 0.000 0.215 54 L C 2.417 179.222 176.870 -0.109 0.000 1.119 54 L CA 1.930 56.730 54.840 -0.067 0.000 0.790 54 L CB -0.313 41.730 42.059 -0.026 0.000 0.919 54 L HN -0.677 7.584 8.230 0.052 0.000 0.443 55 K N -2.264 118.041 120.400 -0.159 0.000 2.026 55 K HA -0.235 3.935 4.320 -0.251 0.000 0.208 55 K C 0.643 177.077 176.600 -0.276 0.000 1.048 55 K CA 2.149 58.241 56.287 -0.325 0.000 0.929 55 K CB 0.632 32.785 32.500 -0.577 0.000 0.713 55 K HN -0.343 7.700 8.250 -0.132 0.128 0.439 56 H N -7.685 111.329 119.070 -0.094 0.000 3.681 56 H HA 0.244 4.746 4.556 -0.089 0.000 0.204 56 H C -1.686 173.564 175.328 -0.130 0.000 1.268 56 H CA -0.300 55.692 56.048 -0.093 0.000 1.259 56 H CB -0.063 29.666 29.762 -0.056 0.000 2.725 56 H HN -0.406 7.933 8.280 0.098 0.000 0.526 57 L N -1.359 119.841 121.223 -0.038 0.000 2.920 57 L HA 0.295 4.559 4.340 -0.126 0.000 0.168 57 L C 0.695 177.375 176.870 -0.316 0.000 1.141 57 L CA 0.610 55.337 54.840 -0.190 0.000 0.859 57 L CB 1.983 43.901 42.059 -0.235 0.000 1.398 57 L HN 0.170 8.340 8.230 -0.100 0.000 0.517 58 R N 0.374 120.507 120.500 -0.611 0.000 2.070 58 R HA -0.143 3.986 4.340 -0.352 0.000 0.233 58 R C 0.354 176.537 176.300 -0.195 0.000 1.137 58 R CA 1.550 57.374 56.100 -0.459 0.000 0.945 58 R CB 0.288 30.217 30.300 -0.618 0.000 0.845 58 R HN -0.484 7.253 8.270 -0.888 0.000 0.430 59 G N 0.000 108.704 108.800 -0.159 0.000 0.000 59 G HA2 0.000 nan 3.960 nan 0.000 0.000 59 G HA3 0.000 3.925 3.960 -0.059 0.000 0.000 59 G CA 0.000 45.054 45.100 -0.076 0.000 0.000 59 G HN 0.000 8.168 8.290 -0.203 0.000 0.000