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 1bf0_1_A DATA FIRST_RESID 1 DATA SEQUENCE WQPPWYcKEP VRIGScKKQF SSFYFKWTAK KcLPFLFSGc GGNANRFQTI DATA SEQUENCE GEcRKKcLGK 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 W HA 0.000 4.665 4.660 0.008 0.000 0.303 1 W C 0.000 176.530 176.519 0.018 0.000 1.175 1 W CA 0.000 57.347 57.345 0.004 0.000 1.226 1 W CB 0.000 29.450 29.460 -0.017 0.000 1.126 2 Q N 4.521 123.758 119.800 -0.939 0.000 2.379 2 Q HA 0.445 4.155 4.340 -1.050 0.000 0.278 2 Q C -2.557 172.527 176.000 -1.527 0.000 1.068 2 Q CA -1.864 53.322 55.803 -1.028 0.000 0.816 2 Q CB 1.527 30.006 28.738 -0.431 0.000 1.387 2 Q HN -0.016 7.611 8.270 -1.070 0.000 0.413 3 P HA 0.253 4.371 4.420 -0.502 0.000 0.276 3 P C -2.218 174.959 177.300 -0.204 0.000 1.253 3 P CA -0.807 61.991 63.100 -0.504 0.000 0.766 3 P CB 0.091 31.829 31.700 0.063 0.000 0.845 4 P HA 0.048 4.415 4.420 -0.088 0.000 0.285 4 P C -0.442 176.822 177.300 -0.060 0.000 1.319 4 P CA -0.226 62.824 63.100 -0.084 0.000 0.786 4 P CB 1.249 32.886 31.700 -0.105 0.000 1.899 5 W N -2.491 118.546 121.300 -0.439 0.000 2.651 5 W HA 0.047 4.546 4.660 -0.268 0.000 0.311 5 W C 1.498 177.894 176.519 -0.204 0.000 1.114 5 W CA 0.347 57.454 57.345 -0.396 0.000 1.490 5 W CB -1.993 27.186 29.460 -0.468 0.000 1.182 5 W HN -0.197 7.662 8.180 -0.535 0.000 0.495 6 Y N 0.907 121.387 120.300 0.299 0.000 2.073 6 Y HA -0.436 4.538 4.550 0.372 -0.200 0.270 6 Y C 2.877 178.943 175.900 0.277 0.000 1.226 6 Y CA 2.385 60.599 58.100 0.190 0.000 1.117 6 Y CB -2.441 35.927 38.460 -0.152 0.000 0.939 6 Y HN -0.128 7.365 8.280 -1.312 0.000 0.504 7 c N -2.158 116.715 118.600 0.454 0.000 2.413 7 c HA -0.334 4.603 4.570 0.612 0.000 0.276 7 c C 1.063 175.410 174.090 0.429 0.000 1.248 7 c CA 1.845 58.480 56.329 0.509 0.000 1.742 7 c CB -1.741 41.110 42.510 0.568 0.000 2.017 7 c HN -0.068 8.431 8.230 0.449 0.000 0.481 8 K N -3.725 116.739 120.400 0.107 0.000 2.446 8 K HA 0.030 4.212 4.320 -0.229 0.000 0.203 8 K C -0.446 176.147 176.600 -0.012 0.000 1.027 8 K CA -0.616 55.566 56.287 -0.175 0.000 1.166 8 K CB -0.088 32.080 32.500 -0.553 0.000 0.869 8 K HN -0.534 7.768 8.250 0.088 0.000 0.504 9 E N 1.332 121.621 120.200 0.149 0.000 2.200 9 E HA 0.226 4.620 4.350 0.073 0.000 0.283 9 E C -1.996 174.662 176.600 0.096 0.000 1.015 9 E CA -2.861 53.625 56.400 0.143 0.000 0.819 9 E CB 0.707 30.584 29.700 0.295 0.000 1.081 9 E HN -0.669 7.671 8.360 0.258 0.175 0.397 10 P HA 0.033 4.409 4.420 -0.074 0.000 0.269 10 P C -1.590 175.633 177.300 -0.128 0.000 1.209 10 P CA -0.398 62.667 63.100 -0.058 0.000 0.776 10 P CB 0.725 32.391 31.700 -0.056 0.000 0.876 11 V N 2.152 121.867 119.914 -0.332 0.000 2.555 11 V HA -0.095 3.753 4.120 -0.453 0.000 0.286 11 V C -0.789 175.109 176.094 -0.326 0.000 1.044 11 V CA 0.023 61.996 62.300 -0.545 0.000 1.026 11 V CB 0.507 31.629 31.823 -1.167 0.000 0.981 11 V HN 0.077 8.034 8.190 -0.388 0.000 0.480 12 R N 7.723 128.119 120.500 -0.172 0.000 2.561 12 R HA 0.270 4.602 4.340 -0.014 0.000 0.297 12 R C -1.454 174.971 176.300 0.208 0.000 0.969 12 R CA -0.903 55.212 56.100 0.026 0.000 0.879 12 R CB 2.043 32.407 30.300 0.107 0.000 1.178 12 R HN 0.082 8.257 8.270 -0.158 0.000 0.445 13 I N 1.661 122.349 120.570 0.198 0.000 2.729 13 I HA 0.076 4.577 4.170 0.551 0.000 0.256 13 I C -0.334 175.880 176.117 0.162 0.000 1.115 13 I CA 0.802 62.283 61.300 0.300 0.000 1.446 13 I CB 1.227 39.369 38.000 0.237 0.000 1.176 13 I HN 0.453 8.725 8.210 0.103 0.000 0.446 14 G N -3.181 105.663 108.800 0.073 0.000 2.627 14 G HA2 -0.284 3.722 3.960 0.009 0.000 0.214 14 G HA3 -0.284 3.626 3.960 -0.082 0.000 0.214 14 G C -1.098 173.778 174.900 -0.041 0.000 1.331 14 G CA -0.550 44.543 45.100 -0.013 0.000 0.891 14 G HN -0.264 8.073 8.290 0.078 0.000 0.539 15 S N -0.403 115.258 115.700 -0.065 0.000 2.536 15 S HA 0.260 4.694 4.470 -0.061 0.000 0.246 15 S C -0.948 173.612 174.600 -0.066 0.000 1.077 15 S CA 0.407 58.573 58.200 -0.057 0.000 1.091 15 S CB 0.266 63.447 63.200 -0.032 0.000 1.148 15 S HN -0.200 7.972 8.310 -0.073 0.095 0.447 16 c N 1.533 120.082 118.600 -0.085 0.000 3.283 16 c HA 0.183 4.718 4.570 -0.059 0.000 0.359 16 c C -0.326 173.702 174.090 -0.104 0.000 1.160 16 c CA -1.496 54.786 56.329 -0.079 0.000 1.232 16 c CB 3.538 46.008 42.510 -0.067 0.000 1.571 16 c HN -0.121 8.048 8.230 -0.102 0.000 0.522 17 K N 1.433 121.780 120.400 -0.087 0.000 3.225 17 K HA -0.041 4.220 4.320 -0.099 0.000 0.282 17 K C -0.798 175.721 176.600 -0.136 0.000 1.060 17 K CA 0.168 56.397 56.287 -0.096 0.000 1.186 17 K CB -2.396 30.066 32.500 -0.064 0.000 1.214 17 K HN 0.424 8.635 8.250 -0.065 0.000 0.428 18 K N 0.003 120.271 120.400 -0.221 0.000 2.523 18 K HA 0.158 4.305 4.320 -0.289 0.000 0.257 18 K C -2.205 174.063 176.600 -0.554 0.000 0.932 18 K CA -0.150 55.919 56.287 -0.363 0.000 0.812 18 K CB 2.577 34.856 32.500 -0.369 0.000 1.326 18 K HN -0.363 7.669 8.250 -0.229 0.081 0.433 19 Q N 3.436 122.883 119.800 -0.587 0.000 2.337 19 Q HA 0.640 4.833 4.340 -0.521 -0.166 0.270 19 Q C -0.764 174.878 176.000 -0.597 0.000 1.043 19 Q CA -1.376 54.120 55.803 -0.512 0.000 0.794 19 Q CB 2.421 31.028 28.738 -0.220 0.000 1.281 19 Q HN 0.151 8.133 8.270 -0.479 0.000 0.446 20 F N 2.801 122.760 119.950 0.014 0.000 2.458 20 F HA 0.363 4.895 4.527 0.007 0.000 0.330 20 F C -0.008 175.766 175.800 -0.042 0.000 1.082 20 F CA -1.398 56.620 58.000 0.030 0.000 0.995 20 F CB 2.169 41.245 39.000 0.125 0.000 1.170 20 F HN 1.003 9.134 8.300 -0.099 0.109 0.478 21 S N 1.131 116.873 115.700 0.071 0.000 2.549 21 S HA -0.085 4.256 4.470 -0.215 0.000 0.279 21 S C -0.260 174.178 174.600 -0.271 0.000 1.321 21 S CA 0.991 59.109 58.200 -0.137 0.000 1.054 21 S CB 0.228 63.360 63.200 -0.114 0.000 0.899 21 S HN 0.193 8.579 8.310 0.127 0.000 0.497 22 S N 4.314 119.652 115.700 -0.603 0.000 2.607 22 S HA 0.624 4.886 4.470 -0.347 0.000 0.273 22 S C -1.610 172.477 174.600 -0.854 0.000 1.148 22 S CA -1.144 56.642 58.200 -0.691 0.000 0.833 22 S CB 3.145 65.635 63.200 -1.183 0.000 1.130 22 S HN -0.091 7.814 8.310 -0.675 0.000 0.470 23 F N -1.464 118.583 119.950 0.162 0.000 2.547 23 F HA 0.727 5.620 4.527 0.328 -0.169 0.316 23 F C -1.168 175.051 175.800 0.698 0.000 1.121 23 F CA -1.182 57.034 58.000 0.359 0.000 0.911 23 F CB 4.401 43.527 39.000 0.209 0.000 1.179 23 F HN -0.125 8.297 8.300 0.204 0.000 0.443 24 Y N -1.161 119.587 120.300 0.748 0.000 2.409 24 Y HA 0.911 6.111 4.550 0.722 -0.216 0.339 24 Y C -2.253 173.969 175.900 0.536 0.000 1.033 24 Y CA -3.781 54.685 58.100 0.610 0.000 1.094 24 Y CB 2.647 41.243 38.460 0.227 0.000 1.210 24 Y HN 1.018 9.511 8.280 0.354 0.000 0.456 25 F N 4.573 124.883 119.950 0.600 0.000 2.421 25 F HA 0.068 4.649 4.527 0.090 0.000 0.358 25 F C -0.922 175.103 175.800 0.374 0.000 1.115 25 F CA -0.130 58.057 58.000 0.312 0.000 1.160 25 F CB 1.760 40.923 39.000 0.273 0.000 1.123 25 F HN -0.022 9.201 8.300 1.055 -0.290 0.508 26 K N 8.107 128.578 120.400 0.118 0.000 2.285 26 K HA 0.175 4.823 4.320 0.546 0.000 0.286 26 K C -0.039 176.779 176.600 0.364 0.000 1.072 26 K CA -1.931 54.530 56.287 0.289 0.000 0.913 26 K CB 0.380 32.914 32.500 0.056 0.000 1.067 26 K HN 0.517 8.552 8.250 -0.359 0.000 0.479 27 W N 8.292 129.787 121.300 0.326 0.000 2.363 27 W HA -0.315 4.605 4.660 0.434 0.000 0.296 27 W C -1.364 175.291 176.519 0.226 0.000 1.212 27 W CA 3.312 60.849 57.345 0.321 0.000 1.260 27 W CB -0.202 29.428 29.460 0.283 0.000 1.131 27 W HN 0.372 8.976 8.180 0.706 0.000 0.530 28 T N -6.693 107.750 114.554 -0.185 0.000 3.129 28 T HA -0.026 4.002 4.350 -0.537 0.000 0.251 28 T C -0.629 173.994 174.700 -0.127 0.000 1.117 28 T CA 0.248 62.166 62.100 -0.303 0.000 1.034 28 T CB -0.695 68.052 68.868 -0.202 0.000 0.968 28 T HN -0.527 7.763 8.240 0.084 0.000 0.526 29 A N 1.694 124.484 122.820 -0.050 0.000 1.920 29 A HA 0.029 4.310 4.320 -0.065 0.000 0.209 29 A C -0.467 177.070 177.584 -0.078 0.000 1.229 29 A CA 0.454 52.451 52.037 -0.067 0.000 0.671 29 A CB 1.344 20.292 19.000 -0.087 0.000 0.886 29 A HN -0.723 7.268 8.150 0.011 0.165 0.461 30 K N -5.326 115.047 120.400 -0.045 0.000 3.424 30 K HA -0.289 4.236 4.320 0.342 0.000 0.297 30 K C -2.107 174.346 176.600 -0.245 0.000 1.365 30 K CA 0.696 57.010 56.287 0.045 0.000 0.889 30 K CB -1.959 30.587 32.500 0.077 0.000 1.455 30 K HN 0.254 8.505 8.250 0.001 0.000 0.483 31 K N -7.760 112.217 120.400 -0.705 0.000 2.522 31 K HA 0.382 4.069 4.320 -1.055 0.000 0.275 31 K C -1.951 173.950 176.600 -1.164 0.000 1.006 31 K CA -2.158 53.581 56.287 -0.914 0.000 0.890 31 K CB 3.403 35.650 32.500 -0.421 0.000 1.475 31 K HN -0.883 7.012 8.250 -0.591 0.000 0.441 32 c N -0.148 117.938 118.600 -0.857 0.000 2.401 32 c HA 0.651 5.055 4.570 -0.536 -0.155 0.365 32 c C 0.095 173.997 174.090 -0.313 0.000 1.250 32 c CA -0.467 55.557 56.329 -0.508 0.000 2.131 32 c CB -0.715 41.645 42.510 -0.249 0.000 2.445 32 c HN 0.361 8.183 8.230 -0.679 0.000 0.550 33 L N 2.316 123.289 121.223 -0.417 0.000 2.334 33 L HA 0.647 4.902 4.340 -0.142 0.000 0.273 33 L C -2.265 174.550 176.870 -0.092 0.000 1.013 33 L CA -2.808 51.827 54.840 -0.342 0.000 0.816 33 L CB 1.759 43.462 42.059 -0.592 0.000 1.278 33 L HN 1.073 8.914 8.230 -0.649 0.000 0.431 34 P HA 0.728 5.238 4.420 -0.160 -0.186 0.286 34 P C -1.301 176.138 177.300 0.232 0.000 1.261 34 P CA -1.039 62.082 63.100 0.035 0.000 0.821 34 P CB 0.965 32.658 31.700 -0.011 0.000 1.013 35 F N -1.226 118.687 119.950 -0.062 0.000 3.168 35 F HA 0.471 5.025 4.527 0.045 0.000 0.330 35 F C -2.480 173.301 175.800 -0.033 0.000 1.220 35 F CA -2.309 55.717 58.000 0.044 0.000 0.960 35 F CB 1.608 40.723 39.000 0.192 0.000 1.501 35 F HN 0.639 8.742 8.300 -0.157 0.103 0.521 36 L N -1.940 119.178 121.223 -0.176 0.000 2.434 36 L HA 0.468 4.709 4.340 -0.355 -0.114 0.260 36 L C -1.587 175.214 176.870 -0.116 0.000 0.983 36 L CA -1.390 53.313 54.840 -0.229 0.000 0.820 36 L CB 4.209 46.223 42.059 -0.076 0.000 1.361 36 L HN -0.365 7.970 8.230 0.174 0.000 0.410 37 F N 1.922 121.734 119.950 -0.229 0.000 2.443 37 F HA 0.413 5.122 4.527 0.129 -0.104 0.335 37 F C -0.967 174.871 175.800 0.062 0.000 1.104 37 F CA -1.988 56.014 58.000 0.002 0.000 1.013 37 F CB 4.223 43.219 39.000 -0.006 0.000 1.136 37 F HN 0.941 9.176 8.300 0.067 0.105 0.470 38 S N 7.564 123.068 115.700 -0.326 0.000 2.377 38 S HA 0.113 4.583 4.470 -0.339 -0.204 0.223 38 S C 0.567 174.875 174.600 -0.487 0.000 1.030 38 S CA 2.608 60.584 58.200 -0.374 0.000 0.970 38 S CB 0.877 63.932 63.200 -0.241 0.000 0.830 38 S HN 0.786 8.848 8.310 -0.232 0.109 0.473 39 G N -2.304 105.828 108.800 -1.112 0.000 3.031 39 G HA2 -0.194 2.715 3.960 -1.751 0.000 0.198 39 G HA3 -0.194 3.603 3.960 -0.271 0.000 0.198 39 G C -0.135 174.495 174.900 -0.450 0.000 1.242 39 G CA -0.095 44.469 45.100 -0.894 0.000 0.878 39 G HN -0.711 6.675 8.290 -1.506 0.000 0.493 40 c N 5.798 124.251 118.600 -0.246 0.000 3.025 40 c HA 0.124 4.664 4.570 -0.050 0.000 0.547 40 c C -0.047 174.012 174.090 -0.053 0.000 1.058 40 c CA -0.184 56.086 56.329 -0.098 0.000 1.164 40 c CB -3.239 39.231 42.510 -0.066 0.000 1.405 40 c HN -0.068 8.024 8.230 -0.230 0.000 0.610 41 G N 2.006 110.809 108.800 0.004 0.000 2.587 41 G HA2 -0.162 3.847 3.960 0.082 0.000 0.216 41 G HA3 -0.162 3.825 3.960 0.045 0.000 0.216 41 G C -1.034 173.969 174.900 0.171 0.000 1.124 41 G CA -0.159 44.985 45.100 0.074 0.000 0.858 41 G HN -0.099 8.135 8.290 0.011 0.063 0.523 42 G N -0.876 108.129 108.800 0.341 0.000 2.736 42 G HA2 0.327 4.503 3.960 0.359 0.000 0.229 42 G HA3 0.327 4.686 3.960 0.665 0.000 0.229 42 G C -2.296 172.739 174.900 0.226 0.000 1.380 42 G CA -1.243 44.108 45.100 0.418 0.000 1.040 42 G HN -0.016 8.509 8.290 0.392 0.000 0.568 43 N N -1.999 116.804 118.700 0.172 0.000 2.517 43 N HA 0.073 4.861 4.740 0.080 0.000 0.121 43 N C -1.149 174.412 175.510 0.085 0.000 1.776 43 N CA 0.176 53.286 53.050 0.101 0.000 1.255 43 N CB 0.648 39.180 38.487 0.076 0.000 0.954 43 N HN -0.136 8.357 8.380 0.188 0.000 0.414 44 A N -3.048 119.845 122.820 0.122 0.000 2.556 44 A HA 0.049 4.403 4.320 0.056 0.000 0.208 44 A C -2.547 175.153 177.584 0.194 0.000 1.156 44 A CA 0.683 52.816 52.037 0.159 0.000 1.290 44 A CB 0.308 19.462 19.000 0.257 0.000 1.169 44 A HN -0.055 8.265 8.150 0.143 -0.083 0.468 45 N N -0.503 118.277 118.700 0.132 0.000 2.380 45 N HA 0.034 4.817 4.740 0.015 -0.034 0.255 45 N C -1.930 173.546 175.510 -0.057 0.000 1.158 45 N CA -0.573 52.522 53.050 0.076 0.000 0.878 45 N CB 1.076 39.718 38.487 0.258 0.000 1.138 45 N HN -0.477 8.216 8.380 0.145 -0.225 0.509 46 R N -2.694 117.683 120.500 -0.204 0.000 2.388 46 R HA 0.686 5.370 4.340 0.205 -0.221 0.314 46 R C -0.971 175.193 176.300 -0.226 0.000 0.959 46 R CA -1.998 54.060 56.100 -0.069 0.000 0.851 46 R CB 0.829 31.107 30.300 -0.037 0.000 1.168 46 R HN -0.791 7.268 8.270 -0.221 0.079 0.472 47 F N 5.850 125.912 119.950 0.186 0.000 2.411 47 F HA 0.131 4.704 4.527 0.078 0.000 0.350 47 F C 0.440 176.363 175.800 0.206 0.000 1.114 47 F CA -0.981 57.113 58.000 0.158 0.000 1.135 47 F CB 1.152 40.264 39.000 0.187 0.000 1.120 47 F HN 0.292 8.840 8.300 0.413 0.000 0.495 48 Q N 4.041 124.001 119.800 0.267 0.000 2.378 48 Q HA -0.149 4.286 4.340 0.159 0.000 0.205 48 Q C -0.468 175.697 176.000 0.275 0.000 0.954 48 Q CA 1.588 57.509 55.803 0.195 0.000 0.901 48 Q CB -0.129 28.657 28.738 0.080 0.000 0.981 48 Q HN 0.509 8.901 8.270 0.203 0.000 0.483 49 T N -5.199 109.506 114.554 0.251 0.000 2.812 49 T HA 0.097 4.573 4.350 0.211 0.000 0.294 49 T C -0.618 173.936 174.700 -0.245 0.000 1.159 49 T CA -2.155 59.992 62.100 0.079 0.000 1.008 49 T CB 2.352 71.218 68.868 -0.004 0.000 1.289 49 T HN -0.686 7.653 8.240 0.237 0.043 0.514 50 I N 0.105 120.281 120.570 -0.656 0.000 3.735 50 I HA 0.033 3.721 4.170 -0.804 0.000 0.310 50 I C -0.407 175.471 176.117 -0.399 0.000 1.270 50 I CA -0.302 60.546 61.300 -0.754 0.000 1.207 50 I CB -0.415 37.021 38.000 -0.940 0.000 1.013 50 I HN 0.365 8.235 8.210 -0.567 0.000 0.452 51 G N -1.748 106.899 108.800 -0.254 0.000 2.887 51 G HA2 0.051 3.893 3.960 -0.197 0.000 0.211 51 G HA3 0.051 3.927 3.960 -0.139 0.000 0.211 51 G C 0.513 175.321 174.900 -0.153 0.000 1.152 51 G CA 0.693 45.684 45.100 -0.181 0.000 0.769 51 G HN -0.648 7.435 8.290 -0.215 0.078 0.541 52 E N 2.348 122.478 120.200 -0.116 0.000 2.250 52 E HA 0.021 4.350 4.350 -0.036 0.000 0.192 52 E C 1.433 177.920 176.600 -0.188 0.000 0.986 52 E CA 1.776 58.161 56.400 -0.024 0.000 0.849 52 E CB 0.033 29.828 29.700 0.158 0.000 0.797 52 E HN -0.503 7.793 8.360 -0.107 0.000 0.482 53 c N -0.053 118.180 118.600 -0.611 0.000 2.336 53 c HA -0.377 2.234 4.570 -3.265 0.000 0.272 53 c C 1.584 175.189 174.090 -0.807 0.000 1.160 53 c CA 3.081 58.617 56.329 -1.322 0.000 1.783 53 c CB -1.365 40.742 42.510 -0.671 0.000 2.050 53 c HN -0.167 7.823 8.230 -0.401 0.000 0.443 54 R N -1.791 118.470 120.500 -0.399 0.000 2.280 54 R HA -0.209 3.974 4.340 -0.263 0.000 0.207 54 R C 1.679 177.744 176.300 -0.393 0.000 1.043 54 R CA 2.452 58.367 56.100 -0.308 0.000 1.006 54 R CB -0.675 29.501 30.300 -0.205 0.000 0.885 54 R HN 0.331 8.378 8.270 -0.371 0.000 0.467 55 K N -1.833 118.372 120.400 -0.325 0.000 2.400 55 K HA -0.065 4.106 4.320 -0.248 0.000 0.194 55 K C 1.177 177.583 176.600 -0.324 0.000 1.033 55 K CA 1.753 57.883 56.287 -0.262 0.000 1.021 55 K CB -0.094 32.310 32.500 -0.159 0.000 0.808 55 K HN -0.460 7.446 8.250 -0.306 0.160 0.505 56 K N -2.389 117.751 120.400 -0.434 0.000 2.350 56 K HA 0.130 4.001 4.320 -0.749 0.000 0.196 56 K C 0.382 176.719 176.600 -0.440 0.000 1.084 56 K CA 1.711 57.582 56.287 -0.692 0.000 0.967 56 K CB 1.878 33.761 32.500 -1.029 0.000 0.950 56 K HN -0.566 7.404 8.250 -0.399 0.041 0.512 57 c N -2.505 115.631 118.600 -0.773 0.000 3.115 57 c HA 0.394 4.823 4.570 -0.234 0.000 0.277 57 c C -1.073 171.761 174.090 -2.094 0.000 1.460 57 c CA 0.024 55.672 56.329 -1.134 0.000 1.789 57 c CB -0.960 40.416 42.510 -1.891 0.000 2.674 57 c HN -0.398 7.331 8.230 -0.835 0.000 0.582 58 L N -2.515 117.587 121.223 -1.868 0.000 3.066 58 L HA 0.174 3.293 4.340 -2.035 0.000 0.272 58 L C 0.187 176.481 176.870 -0.960 0.000 1.101 58 L CA -0.113 53.812 54.840 -1.525 0.000 1.022 58 L CB 2.766 44.440 42.059 -0.642 0.000 1.600 58 L HN -0.620 6.818 8.230 -1.320 0.000 0.559 59 G N -1.044 107.356 108.800 -0.667 0.000 2.520 59 G HA2 -0.376 3.526 3.960 -0.097 0.000 0.264 59 G HA3 -0.376 3.614 3.960 0.050 0.000 0.264 59 G C -1.433 173.387 174.900 -0.133 0.000 1.140 59 G CA 0.094 45.100 45.100 -0.157 0.000 1.012 59 G HN -0.425 7.392 8.290 -0.788 0.000 0.511 60 K N 0.000 120.289 120.400 -0.185 0.000 2.780 60 K HA 0.000 4.265 4.320 -0.092 0.000 0.191 60 K CA 0.000 56.205 56.287 -0.137 0.000 0.838 60 K CB 0.000 32.413 32.500 -0.146 0.000 1.064 60 K HN 0.000 8.099 8.250 -0.252 0.000 0.543