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 1efe_8_A DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLcGSH LVEALYLVcG ERGFFYTPKT RRYPGDVKRG IVEQccTSIc DATA SEQUENCE SLYQLENYcN 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 F HA 0.000 4.531 4.527 0.007 0.000 0.279 1 F C 0.000 175.801 175.800 0.002 0.000 0.967 1 F CA 0.000 58.003 58.000 0.005 0.000 1.383 1 F CB 0.000 39.001 39.000 0.001 0.000 1.145 2 V N 0.564 120.183 119.914 -0.492 0.000 3.040 2 V HA 0.466 4.488 4.120 -0.165 0.000 0.312 2 V C -1.633 174.188 176.094 -0.456 0.000 1.115 2 V CA -0.455 61.656 62.300 -0.316 0.000 0.998 2 V CB 1.989 33.728 31.823 -0.139 0.000 1.042 2 V HN -0.006 7.818 8.190 -0.609 0.000 0.433 3 N N 0.035 118.566 118.700 -0.281 0.000 2.498 3 N HA 0.078 4.653 4.740 -0.275 0.000 0.272 3 N C -1.209 174.146 175.510 -0.258 0.000 1.534 3 N CA -0.143 52.748 53.050 -0.265 0.000 0.873 3 N CB 1.013 39.371 38.487 -0.215 0.000 1.415 3 N HN 0.051 8.310 8.380 -0.202 0.000 0.496 4 Q N -0.220 119.427 119.800 -0.256 0.000 2.312 4 Q HA 0.034 4.222 4.340 -0.253 0.000 0.236 4 Q C -0.376 175.467 176.000 -0.263 0.000 0.965 4 Q CA -0.637 54.974 55.803 -0.321 0.000 0.894 4 Q CB 0.884 29.231 28.738 -0.650 0.000 1.225 4 Q HN -0.408 7.731 8.270 -0.218 0.000 0.478 5 H N 0.143 119.163 119.070 -0.083 0.000 2.767 5 H HA 0.095 4.666 4.556 0.024 0.000 0.316 5 H C 0.602 176.009 175.328 0.132 0.000 1.059 5 H CA 0.043 56.101 56.048 0.017 0.000 1.461 5 H CB 0.936 30.700 29.762 0.002 0.000 1.475 5 H HN 0.109 8.407 8.280 0.030 0.000 0.531 6 L N 7.280 128.643 121.223 0.234 0.000 2.388 6 L HA -0.119 4.413 4.340 0.321 0.000 0.252 6 L C -1.627 175.320 176.870 0.128 0.000 1.357 6 L CA 0.268 55.231 54.840 0.204 0.000 1.214 6 L CB -1.883 40.236 42.059 0.099 0.000 1.392 6 L HN 0.514 8.846 8.230 0.169 0.000 0.432 7 c N -1.436 117.258 118.600 0.157 0.000 3.335 7 c HA 0.516 5.104 4.570 0.029 0.000 0.356 7 c C 0.208 174.346 174.090 0.079 0.000 1.570 7 c CA -1.051 55.324 56.329 0.076 0.000 1.271 7 c CB 3.421 45.968 42.510 0.062 0.000 1.873 7 c HN 0.300 8.628 8.230 0.246 0.050 0.439 8 G N 1.625 110.447 108.800 0.037 0.000 2.596 8 G HA2 -0.456 3.514 3.960 0.016 0.000 0.295 8 G HA3 -0.456 3.531 3.960 0.045 0.000 0.295 8 G C -0.034 174.893 174.900 0.045 0.000 1.240 8 G CA 1.540 46.662 45.100 0.036 0.000 0.985 8 G HN 0.381 8.680 8.290 0.016 0.000 0.555 9 S N 2.511 118.248 115.700 0.063 0.000 2.436 9 S HA -0.112 4.382 4.470 0.041 0.000 0.228 9 S C 1.504 176.158 174.600 0.090 0.000 1.014 9 S CA 3.232 61.470 58.200 0.064 0.000 0.950 9 S CB 0.008 63.246 63.200 0.063 0.000 0.784 9 S HN 0.195 8.543 8.310 0.063 0.000 0.504 10 H N 3.182 122.266 119.070 0.022 0.000 2.387 10 H HA -0.204 4.371 4.556 0.031 0.000 0.299 10 H C 1.754 177.091 175.328 0.016 0.000 1.090 10 H CA 3.047 59.111 56.048 0.025 0.000 1.332 10 H CB 0.147 29.926 29.762 0.029 0.000 1.386 10 H HN -0.395 7.991 8.280 0.213 0.021 0.516 11 L N -1.704 119.503 121.223 -0.028 0.000 2.042 11 L HA -0.240 4.015 4.340 -0.142 0.000 0.210 11 L C 1.549 178.327 176.870 -0.153 0.000 1.076 11 L CA 3.463 58.237 54.840 -0.110 0.000 0.749 11 L CB -0.852 41.174 42.059 -0.055 0.000 0.893 11 L HN -0.468 7.697 8.230 0.081 0.114 0.432 12 V N -1.175 118.684 119.914 -0.092 0.000 2.295 12 V HA -0.495 3.525 4.120 -0.166 0.000 0.246 12 V C 2.534 178.641 176.094 0.021 0.000 1.049 12 V CA 4.205 66.467 62.300 -0.062 0.000 1.024 12 V CB -0.729 31.118 31.823 0.040 0.000 0.648 12 V HN -0.781 7.380 8.190 -0.048 0.000 0.447 13 E N -1.139 119.083 120.200 0.036 0.000 2.118 13 E HA -0.362 4.138 4.350 0.250 0.000 0.195 13 E C 2.301 178.887 176.600 -0.024 0.000 0.992 13 E CA 2.962 59.409 56.400 0.079 0.000 0.804 13 E CB -0.579 29.123 29.700 0.003 0.000 0.741 13 E HN -0.648 7.710 8.360 -0.002 0.000 0.458 14 A N -0.212 122.477 122.820 -0.219 0.000 1.902 14 A HA -0.253 3.952 4.320 -0.192 0.000 0.217 14 A C 2.241 179.754 177.584 -0.119 0.000 1.181 14 A CA 3.160 55.065 52.037 -0.220 0.000 0.623 14 A CB -0.830 17.971 19.000 -0.331 0.000 0.818 14 A HN 0.292 8.244 8.150 -0.315 0.009 0.443 15 L N -2.406 118.718 121.223 -0.166 0.000 2.042 15 L HA -0.415 3.839 4.340 -0.143 0.000 0.210 15 L C 2.677 179.463 176.870 -0.140 0.000 1.076 15 L CA 3.124 57.844 54.840 -0.199 0.000 0.749 15 L CB -0.379 41.475 42.059 -0.341 0.000 0.893 15 L HN -0.491 7.621 8.230 -0.197 0.000 0.432 16 Y N -2.814 117.514 120.300 0.047 0.000 2.200 16 Y HA -0.347 4.287 4.550 0.140 0.000 0.290 16 Y C 2.685 178.609 175.900 0.039 0.000 1.137 16 Y CA 3.294 61.436 58.100 0.071 0.000 1.163 16 Y CB -0.439 38.040 38.460 0.032 0.000 0.988 16 Y HN -0.746 7.467 8.280 -0.111 0.000 0.518 17 L N -2.480 118.835 121.223 0.153 0.000 2.027 17 L HA -0.364 4.030 4.340 0.090 0.000 0.206 17 L C 2.255 179.153 176.870 0.048 0.000 1.074 17 L CA 2.750 57.638 54.840 0.080 0.000 0.745 17 L CB -0.158 41.924 42.059 0.038 0.000 0.898 17 L HN -0.359 7.950 8.230 0.133 0.000 0.433 18 V N -1.548 118.375 119.914 0.015 0.000 2.255 18 V HA -0.266 3.851 4.120 -0.005 0.000 0.243 18 V C 1.645 177.735 176.094 -0.007 0.000 1.038 18 V CA 2.290 64.584 62.300 -0.010 0.000 1.008 18 V CB -0.340 31.459 31.823 -0.040 0.000 0.645 18 V HN 0.035 8.225 8.190 -0.000 0.000 0.449 19 c N -1.887 116.703 118.600 -0.016 0.000 2.508 19 c HA -0.090 4.452 4.570 -0.045 0.000 0.280 19 c C 1.273 175.446 174.090 0.138 0.000 1.262 19 c CA 1.504 57.837 56.329 0.005 0.000 1.706 19 c CB 0.133 42.570 42.510 -0.121 0.000 2.078 19 c HN -0.151 8.058 8.230 -0.034 0.000 0.480 20 G N -0.553 108.376 108.800 0.215 0.000 2.258 20 G HA2 -0.438 3.743 3.960 0.270 0.000 0.274 20 G HA3 -0.438 3.558 3.960 0.143 0.050 0.274 20 G C -1.356 173.667 174.900 0.205 0.000 1.021 20 G CA 0.576 45.804 45.100 0.213 0.000 0.798 20 G HN -0.094 8.261 8.290 0.226 0.071 0.507 21 E N -1.565 118.817 120.200 0.303 0.000 2.369 21 E HA 0.201 4.611 4.350 0.099 0.000 0.270 21 E C -1.028 175.572 176.600 -0.001 0.000 0.909 21 E CA -1.696 54.813 56.400 0.183 0.000 0.775 21 E CB 2.659 32.491 29.700 0.220 0.000 1.270 21 E HN -0.264 8.357 8.360 0.490 0.033 0.445 22 R N 1.643 122.055 120.500 -0.147 0.000 2.362 22 R HA 0.208 4.227 4.340 -0.535 0.000 0.227 22 R C 0.915 176.912 176.300 -0.506 0.000 0.905 22 R CA 0.066 55.944 56.100 -0.370 0.000 1.067 22 R CB 0.386 30.570 30.300 -0.193 0.000 1.078 22 R HN 0.344 8.569 8.270 -0.075 0.000 0.516 23 G N -0.488 108.117 108.800 -0.326 0.000 2.418 23 G HA2 -0.212 3.529 3.960 -0.365 0.000 0.217 23 G HA3 -0.212 3.660 3.960 -0.147 0.000 0.217 23 G C -0.725 173.847 174.900 -0.546 0.000 1.158 23 G CA 0.707 45.609 45.100 -0.330 0.000 0.771 23 G HN -0.251 7.892 8.290 -0.158 0.052 0.545 24 F N -2.032 117.714 119.950 -0.340 0.000 2.438 24 F HA -0.039 4.306 4.527 -0.304 0.000 0.356 24 F C -0.253 175.365 175.800 -0.303 0.000 1.099 24 F CA -2.052 55.769 58.000 -0.299 0.000 1.185 24 F CB 0.431 39.349 39.000 -0.137 0.000 1.115 24 F HN -0.792 7.473 8.300 -0.060 0.000 0.526 25 F N 2.806 122.807 119.950 0.084 0.000 2.416 25 F HA -0.194 4.297 4.527 -0.060 0.000 0.296 25 F C -0.613 175.343 175.800 0.261 0.000 1.099 25 F CA 0.714 58.749 58.000 0.059 0.000 1.427 25 F CB 0.067 39.102 39.000 0.058 0.000 1.079 25 F HN 0.041 8.368 8.300 0.046 0.000 0.536 26 Y N -0.030 120.502 120.300 0.387 0.000 3.004 26 Y HA -0.338 4.364 4.550 0.252 0.000 0.160 26 Y C -1.910 174.104 175.900 0.189 0.000 1.739 26 Y CA 0.123 58.396 58.100 0.288 0.000 0.959 26 Y CB -1.181 37.466 38.460 0.311 0.000 1.460 26 Y HN -0.370 8.156 8.280 0.454 0.026 0.385 27 T N 2.993 117.738 114.554 0.319 0.000 3.172 27 T HA 0.260 4.751 4.350 0.236 0.000 0.320 27 T C -2.240 172.572 174.700 0.185 0.000 1.085 27 T CA -1.449 60.792 62.100 0.235 0.000 1.052 27 T CB 1.208 70.189 68.868 0.189 0.000 1.107 27 T HN -0.539 7.852 8.240 0.251 0.000 0.458 28 P HA 0.267 4.758 4.420 0.119 0.000 0.274 28 P C -0.476 176.934 177.300 0.182 0.000 1.256 28 P CA -0.627 62.568 63.100 0.159 0.000 0.795 28 P CB 0.903 32.699 31.700 0.159 0.000 1.038 29 K N -2.410 118.051 120.400 0.102 0.000 2.025 29 K HA -0.195 4.161 4.320 0.060 0.000 0.207 29 K C 0.838 177.388 176.600 -0.083 0.000 1.049 29 K CA 2.409 58.719 56.287 0.038 0.000 0.933 29 K CB 0.037 32.532 32.500 -0.008 0.000 0.714 29 K HN 0.212 8.507 8.250 0.076 0.000 0.438 30 T N -4.956 109.530 114.554 -0.112 0.000 4.048 30 T HA 0.026 3.600 4.350 -1.292 0.000 0.321 30 T C -1.563 173.101 174.700 -0.059 0.000 0.890 30 T CA -0.287 61.542 62.100 -0.452 0.000 0.950 30 T CB -0.559 68.047 68.868 -0.437 0.000 1.150 30 T HN -0.359 7.875 8.240 -0.009 0.000 0.557 31 R N 1.039 121.615 120.500 0.127 0.000 2.298 31 R HA 0.106 4.492 4.340 0.077 0.000 0.310 31 R C -0.218 176.204 176.300 0.204 0.000 1.068 31 R CA 0.208 56.386 56.100 0.130 0.000 0.957 31 R CB 0.199 30.561 30.300 0.104 0.000 1.003 31 R HN -0.274 8.091 8.270 0.157 0.000 0.454 32 R N 0.219 120.810 120.500 0.151 0.000 3.264 32 R HA -0.378 4.022 4.340 0.100 0.000 0.251 32 R C -1.055 175.355 176.300 0.184 0.000 0.971 32 R CA 0.896 57.074 56.100 0.131 0.000 0.658 32 R CB -2.123 28.227 30.300 0.084 0.000 1.095 32 R HN 0.622 8.957 8.270 0.108 0.000 0.443 33 Y N -0.894 119.412 120.300 0.010 0.000 2.153 33 Y HA -0.070 4.486 4.550 0.010 0.000 0.289 33 Y C -0.725 175.178 175.900 0.005 0.000 1.119 33 Y CA 2.076 60.181 58.100 0.008 0.000 1.116 33 Y CB -0.852 37.611 38.460 0.006 0.000 1.004 33 Y HN -0.011 8.471 8.280 0.336 0.000 0.501 34 P HA 0.037 4.494 4.420 0.061 0.000 0.237 34 P C -0.482 176.844 177.300 0.042 0.000 1.788 34 P CA -0.571 62.577 63.100 0.079 0.000 1.061 34 P CB -1.937 29.809 31.700 0.077 0.000 1.967 35 G N 1.961 110.770 108.800 0.016 0.000 1.968 35 G HA2 -0.162 3.798 3.960 0.000 0.000 0.183 35 G HA3 -0.162 3.807 3.960 0.015 0.000 0.183 35 G C -2.352 172.541 174.900 -0.011 0.000 1.665 35 G CA -0.209 44.894 45.100 0.005 0.000 1.015 35 G HN -0.390 7.853 8.290 -0.002 0.046 0.624 36 D N 3.567 123.952 120.400 -0.024 0.000 2.352 36 D HA 0.074 4.687 4.640 -0.046 0.000 0.245 36 D C -0.254 176.033 176.300 -0.022 0.000 1.224 36 D CA -0.104 53.875 54.000 -0.034 0.000 0.879 36 D CB -0.240 40.536 40.800 -0.039 0.000 1.057 36 D HN 0.004 8.361 8.370 -0.022 0.000 0.491 37 V N 1.762 121.664 119.914 -0.019 0.000 3.087 37 V HA 0.367 4.477 4.120 -0.018 0.000 0.312 37 V C -1.569 174.515 176.094 -0.018 0.000 1.482 37 V CA -1.842 60.449 62.300 -0.015 0.000 1.015 37 V CB 1.598 33.417 31.823 -0.006 0.000 1.055 37 V HN -0.420 7.759 8.190 -0.018 0.000 0.478 38 K N 0.997 121.387 120.400 -0.017 0.000 2.270 38 K HA 0.155 4.454 4.320 -0.036 0.000 0.276 38 K C 0.336 176.930 176.600 -0.009 0.000 1.023 38 K CA 0.125 56.398 56.287 -0.023 0.000 0.955 38 K CB 0.381 32.866 32.500 -0.024 0.000 0.975 38 K HN 0.043 8.284 8.250 -0.014 0.000 0.471 39 R N -0.016 120.478 120.500 -0.010 0.000 2.092 39 R HA -0.272 4.086 4.340 0.030 0.000 0.231 39 R C 0.827 177.134 176.300 0.011 0.000 1.119 39 R CA 1.555 57.664 56.100 0.016 0.000 0.970 39 R CB 0.398 30.716 30.300 0.031 0.000 0.864 39 R HN 0.391 8.645 8.270 -0.027 0.000 0.440 40 G N -3.620 105.175 108.800 -0.009 0.000 3.006 40 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.195 40 G HA3 -0.205 3.762 3.960 0.011 0.000 0.195 40 G C 0.660 175.547 174.900 -0.021 0.000 1.034 40 G CA 0.236 45.334 45.100 -0.004 0.000 0.807 40 G HN -0.293 7.981 8.290 -0.027 0.000 0.469 41 I N 0.698 121.233 120.570 -0.058 0.000 2.252 41 I HA -0.335 3.793 4.170 -0.069 0.000 0.245 41 I C 0.901 176.932 176.117 -0.144 0.000 1.102 41 I CA 2.993 64.209 61.300 -0.140 0.000 1.385 41 I CB -0.136 37.663 38.000 -0.335 0.000 1.064 41 I HN -0.205 7.975 8.210 -0.050 0.000 0.414 42 V N 0.647 120.483 119.914 -0.130 0.000 2.343 42 V HA -0.328 3.725 4.120 -0.111 0.000 0.247 42 V C 1.929 177.996 176.094 -0.044 0.000 1.051 42 V CA 3.935 66.176 62.300 -0.097 0.000 1.036 42 V CB -0.260 31.503 31.823 -0.100 0.000 0.654 42 V HN -0.285 7.832 8.190 -0.122 0.000 0.451 43 E N -0.782 119.397 120.200 -0.034 0.000 2.110 43 E HA -0.397 3.943 4.350 -0.016 0.000 0.193 43 E C 2.203 178.803 176.600 0.001 0.000 0.988 43 E CA 3.154 59.546 56.400 -0.015 0.000 0.804 43 E CB -0.318 29.375 29.700 -0.011 0.000 0.745 43 E HN 0.055 8.309 8.360 -0.042 0.080 0.458 44 Q N -0.941 118.863 119.800 0.006 0.000 2.135 44 Q HA -0.295 4.066 4.340 0.034 0.000 0.204 44 Q C 1.878 177.909 176.000 0.052 0.000 0.981 44 Q CA 3.243 59.066 55.803 0.033 0.000 0.856 44 Q CB -0.076 28.691 28.738 0.047 0.000 0.902 44 Q HN -0.330 7.820 8.270 -0.009 0.114 0.425 45 c N -3.261 115.369 118.600 0.050 0.000 2.500 45 c HA 0.067 4.708 4.570 0.118 0.000 0.273 45 c C 1.774 175.937 174.090 0.120 0.000 1.428 45 c CA 0.735 57.121 56.329 0.096 0.000 1.766 45 c CB -2.441 40.116 42.510 0.079 0.000 1.817 45 c HN -0.395 7.839 8.230 0.020 0.008 0.543 46 c N 0.847 119.475 118.600 0.046 0.000 2.440 46 c HA -0.188 4.366 4.570 -0.026 0.000 0.278 46 c C 2.059 176.103 174.090 -0.077 0.000 1.295 46 c CA 3.338 59.656 56.329 -0.019 0.000 1.738 46 c CB -1.174 41.319 42.510 -0.030 0.000 1.987 46 c HN -0.137 7.937 8.230 0.028 0.173 0.492 47 T N 0.047 114.592 114.554 -0.015 0.000 2.851 47 T HA -0.147 4.168 4.350 -0.059 0.000 0.262 47 T C 0.353 175.077 174.700 0.041 0.000 1.043 47 T CA 1.932 64.021 62.100 -0.017 0.000 1.140 47 T CB 0.158 69.032 68.868 0.009 0.000 0.872 47 T HN -0.179 8.068 8.240 0.011 0.000 0.446 48 S N 0.793 116.566 115.700 0.121 0.000 3.137 48 S HA 0.313 4.920 4.470 0.229 0.000 0.292 48 S C -1.646 173.115 174.600 0.269 0.000 1.041 48 S CA -1.168 57.148 58.200 0.193 0.000 0.956 48 S CB 2.188 65.452 63.200 0.106 0.000 1.360 48 S HN -0.738 7.635 8.310 0.106 0.000 0.690 49 I N 0.157 120.798 120.570 0.118 0.000 2.418 49 I HA 0.141 4.331 4.170 0.035 0.000 0.287 49 I C -0.747 175.395 176.117 0.043 0.000 1.008 49 I CA -0.960 60.349 61.300 0.016 0.000 1.104 49 I CB 1.468 39.394 38.000 -0.124 0.000 1.264 49 I HN -0.002 8.261 8.210 0.089 0.000 0.438 50 c N 7.749 126.389 118.600 0.067 0.000 2.527 50 c HA 0.245 4.955 4.570 0.100 -0.080 0.396 50 c C 0.388 174.520 174.090 0.070 0.000 1.289 50 c CA -0.518 55.867 56.329 0.093 0.000 2.047 50 c CB -0.616 41.972 42.510 0.131 0.000 2.568 50 c HN 0.465 8.740 8.230 0.075 0.000 0.573 51 S N 3.122 118.870 115.700 0.080 0.000 2.614 51 S HA -0.010 4.479 4.470 0.032 0.000 0.265 51 S C 0.931 175.583 174.600 0.087 0.000 1.303 51 S CA -0.399 57.841 58.200 0.066 0.000 1.000 51 S CB 1.152 64.395 63.200 0.072 0.000 0.935 51 S HN 0.022 8.512 8.310 0.095 -0.124 0.551 52 L N 1.906 123.168 121.223 0.065 0.000 2.127 52 L HA -0.255 4.106 4.340 0.035 0.000 0.211 52 L C 0.956 177.863 176.870 0.062 0.000 1.089 52 L CA 3.092 57.963 54.840 0.051 0.000 0.757 52 L CB -0.376 41.703 42.059 0.034 0.000 0.899 52 L HN 0.519 8.776 8.230 0.046 0.000 0.434 53 Y N -1.594 118.687 120.300 -0.031 0.000 2.165 53 Y HA -0.442 4.238 4.550 -0.057 -0.164 0.286 53 Y C 1.624 177.471 175.900 -0.089 0.000 1.155 53 Y CA 2.903 60.970 58.100 -0.055 0.000 1.164 53 Y CB -0.318 38.111 38.460 -0.050 0.000 0.978 53 Y HN -0.023 8.365 8.280 0.219 0.024 0.513 54 Q N -1.719 118.122 119.800 0.068 0.000 2.119 54 Q HA -0.384 3.798 4.340 -0.262 0.000 0.201 54 Q C 2.400 178.323 176.000 -0.128 0.000 0.972 54 Q CA 3.149 58.897 55.803 -0.093 0.000 0.847 54 Q CB -0.168 28.655 28.738 0.142 0.000 0.903 54 Q HN -0.628 7.655 8.270 0.188 0.099 0.433 55 L N -0.828 120.428 121.223 0.054 0.000 2.042 55 L HA -0.451 4.077 4.340 0.314 0.000 0.210 55 L C 2.239 179.077 176.870 -0.053 0.000 1.076 55 L CA 3.461 58.365 54.840 0.106 0.000 0.749 55 L CB -0.335 41.750 42.059 0.043 0.000 0.893 55 L HN -0.608 7.580 8.230 0.061 0.079 0.432 56 E N -2.463 117.635 120.200 -0.169 0.000 2.077 56 E HA -0.472 3.769 4.350 -0.183 0.000 0.193 56 E C 1.708 178.124 176.600 -0.308 0.000 0.989 56 E CA 3.057 59.315 56.400 -0.236 0.000 0.800 56 E CB -0.339 29.190 29.700 -0.284 0.000 0.746 56 E HN -0.506 7.756 8.360 -0.163 0.000 0.452 57 N N -1.422 117.012 118.700 -0.444 0.000 2.142 57 N HA -0.245 4.262 4.740 -0.390 0.000 0.186 57 N C 2.731 178.015 175.510 -0.377 0.000 1.023 57 N CA 3.021 55.788 53.050 -0.470 0.000 0.852 57 N CB 0.347 38.456 38.487 -0.630 0.000 0.998 57 N HN -0.758 7.314 8.380 -0.512 0.000 0.424 58 Y N -1.752 118.437 120.300 -0.184 0.000 2.333 58 Y HA -0.185 4.248 4.550 -0.196 0.000 0.290 58 Y C 0.927 176.609 175.900 -0.363 0.000 1.144 58 Y CA 2.933 60.912 58.100 -0.202 0.000 1.228 58 Y CB -0.450 37.973 38.460 -0.062 0.000 0.985 58 Y HN -0.359 7.639 8.280 -0.471 0.000 0.542 59 c N -3.223 115.256 118.600 -0.201 0.000 2.626 59 c HA 0.027 4.225 4.570 -0.620 0.000 0.266 59 c C 0.260 174.153 174.090 -0.328 0.000 1.317 59 c CA -0.813 55.272 56.329 -0.406 0.000 1.716 59 c CB -0.795 41.496 42.510 -0.365 0.000 1.819 59 c HN -0.373 7.643 8.230 -0.151 0.123 0.578 60 N N 0.000 118.554 118.700 -0.244 0.000 1.763 60 N HA 0.000 4.644 4.740 -0.159 0.000 0.220 60 N CA 0.000 52.943 53.050 -0.178 0.000 0.885 60 N CB 0.000 38.384 38.487 -0.172 0.000 1.341 60 N HN 0.000 8.041 8.380 -0.241 0.195 0.667