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 2alc_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMADTRRRQ NHSCDPCRKG KRRCDAPENR NEANENGWVS CSNCKRWNKD DATA SEQUENCE CTFNWLSSQR SKNSS 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 3.958 3.960 -0.004 0.000 0.244 -1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 -1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 0 S N 0.107 115.804 115.700 -0.005 0.000 5.436 0 S HA 0.042 4.508 4.470 -0.007 0.000 0.141 0 S C 0.131 174.727 174.600 -0.006 0.000 1.082 0 S CA 0.240 58.436 58.200 -0.006 0.000 1.393 0 S CB 0.357 63.554 63.200 -0.006 0.000 2.010 0 S HN -0.170 8.137 8.310 -0.005 0.000 0.610 1 M N 1.443 121.040 119.600 -0.005 0.000 2.132 1 M HA -0.153 4.324 4.480 -0.005 0.000 0.263 1 M C 1.513 177.810 176.300 -0.004 0.000 1.065 1 M CA 2.129 57.427 55.300 -0.005 0.000 1.122 1 M CB 0.169 32.767 32.600 -0.004 0.000 1.365 1 M HN 0.035 8.322 8.290 -0.005 0.000 0.411 2 A N -0.887 121.931 122.820 -0.004 0.000 1.872 2 A HA -0.002 4.316 4.320 -0.003 0.000 0.214 2 A C -0.359 177.223 177.584 -0.004 0.000 1.187 2 A CA 1.358 53.393 52.037 -0.003 0.000 0.614 2 A CB -0.230 18.769 19.000 -0.003 0.000 0.826 2 A HN -0.170 7.978 8.150 -0.004 0.000 0.442 3 D N -7.400 112.997 120.400 -0.004 0.000 2.706 3 D HA 0.068 4.705 4.640 -0.006 0.000 0.225 3 D C -1.562 174.734 176.300 -0.007 0.000 1.241 3 D CA -0.565 53.432 54.000 -0.005 0.000 0.784 3 D CB 2.158 42.956 40.800 -0.004 0.000 1.521 3 D HN -0.607 7.760 8.370 -0.005 0.000 0.461 4 T N -4.829 109.720 114.554 -0.009 0.000 3.330 4 T HA 0.168 4.513 4.350 -0.009 0.000 0.240 4 T C 0.098 174.791 174.700 -0.013 0.000 0.988 4 T CA -0.353 61.741 62.100 -0.011 0.000 1.253 4 T CB 1.060 69.920 68.868 -0.014 0.000 1.163 4 T HN -0.081 8.153 8.240 -0.009 0.000 0.382 5 R N 1.548 122.038 120.500 -0.017 0.000 2.459 5 R HA 0.060 4.389 4.340 -0.019 0.000 0.281 5 R C -0.466 175.827 176.300 -0.012 0.000 1.050 5 R CA 0.253 56.340 56.100 -0.021 0.000 1.055 5 R CB 0.848 31.126 30.300 -0.037 0.000 1.045 5 R HN -0.077 8.182 8.270 -0.018 0.000 0.495 6 R N 1.941 122.439 120.500 -0.004 0.000 2.681 6 R HA 0.132 4.473 4.340 0.002 0.000 0.277 6 R C -1.207 175.103 176.300 0.018 0.000 1.563 6 R CA -0.577 55.526 56.100 0.005 0.000 1.673 6 R CB -0.029 30.274 30.300 0.005 0.000 1.258 6 R HN 0.231 8.499 8.270 -0.003 0.000 0.650 7 R N 1.703 122.208 120.500 0.008 0.000 2.298 7 R HA -0.027 4.377 4.340 0.107 0.000 0.310 7 R C -0.540 175.761 176.300 0.001 0.000 1.068 7 R CA 0.373 56.485 56.100 0.021 0.000 0.957 7 R CB 0.256 30.520 30.300 -0.059 0.000 1.003 7 R HN 0.002 8.267 8.270 -0.007 0.000 0.454 8 Q N 4.835 124.625 119.800 -0.016 0.000 2.379 8 Q HA 0.012 4.378 4.340 0.043 0.000 0.184 8 Q C -1.410 174.564 176.000 -0.042 0.000 0.663 8 Q CA 0.046 55.844 55.803 -0.009 0.000 0.870 8 Q CB 1.791 30.522 28.738 -0.011 0.000 1.238 8 Q HN 0.566 8.839 8.270 0.005 0.000 0.475 9 N N 0.642 119.248 118.700 -0.155 0.000 2.497 9 N HA -0.133 4.567 4.740 -0.066 0.000 0.268 9 N C -0.296 174.987 175.510 -0.378 0.000 1.171 9 N CA 0.988 53.902 53.050 -0.227 0.000 0.948 9 N CB 0.362 38.635 38.487 -0.357 0.000 1.069 9 N HN 0.055 8.335 8.380 -0.167 0.000 0.460 10 H N 2.726 121.726 119.070 -0.116 0.000 2.592 10 H HA -0.033 4.648 4.556 0.208 0.000 0.265 10 H C -0.524 174.795 175.328 -0.015 0.000 0.955 10 H CA 0.364 56.425 56.048 0.020 0.000 1.175 10 H CB 0.870 30.668 29.762 0.061 0.000 1.433 10 H HN 0.329 8.687 8.280 0.131 0.000 0.537 11 S N -0.340 115.333 115.700 -0.045 0.000 2.573 11 S HA -0.228 4.333 4.470 0.153 0.000 0.297 11 S C 0.159 174.743 174.600 -0.027 0.000 1.280 11 S CA 0.792 58.990 58.200 -0.004 0.000 1.061 11 S CB 0.393 63.531 63.200 -0.103 0.000 0.812 11 S HN -0.662 7.554 8.310 -0.091 0.039 0.500 12 C N 2.961 122.457 119.300 0.328 0.000 2.775 12 C HA -0.136 4.992 4.460 1.114 0.000 0.391 12 C C 1.542 176.607 174.990 0.124 0.000 1.295 12 C CA -0.035 59.301 59.018 0.529 0.000 2.119 12 C CB 0.760 28.781 27.740 0.469 0.000 2.705 12 C HN -0.308 8.132 8.230 0.350 0.000 0.710 13 D N 2.228 122.786 120.400 0.264 0.000 2.230 13 D HA -0.377 4.284 4.640 0.034 0.000 0.189 13 D C 0.164 176.456 176.300 -0.012 0.000 1.006 13 D CA 5.955 60.026 54.000 0.118 0.000 0.853 13 D CB -1.734 39.199 40.800 0.222 0.000 0.959 13 D HN 0.290 8.998 8.370 0.563 0.000 0.449 14 P HA -0.099 4.284 4.420 -0.060 0.000 0.217 14 P C 1.300 178.525 177.300 -0.125 0.000 1.150 14 P CA 2.490 65.554 63.100 -0.061 0.000 0.832 14 P CB -0.357 31.311 31.700 -0.053 0.000 0.787 15 C N -2.573 116.660 119.300 -0.113 0.000 2.522 15 C HA -0.021 4.330 4.460 -0.182 0.000 0.280 15 C C 2.704 177.591 174.990 -0.172 0.000 1.303 15 C CA 3.034 61.966 59.018 -0.143 0.000 1.709 15 C CB -0.750 26.938 27.740 -0.086 0.000 2.071 15 C HN -0.492 7.703 8.230 -0.059 0.000 0.492 16 R N 0.750 121.110 120.500 -0.233 0.000 2.117 16 R HA -0.354 3.811 4.340 -0.292 0.000 0.243 16 R C 2.388 178.553 176.300 -0.226 0.000 1.143 16 R CA 3.207 59.116 56.100 -0.318 0.000 0.968 16 R CB -1.062 28.878 30.300 -0.601 0.000 0.863 16 R HN 0.368 8.499 8.270 -0.232 0.000 0.444 17 K N 0.387 120.679 120.400 -0.180 0.000 2.057 17 K HA -0.159 4.091 4.320 -0.116 0.000 0.206 17 K C 1.790 178.319 176.600 -0.118 0.000 1.050 17 K CA 2.267 58.479 56.287 -0.125 0.000 0.935 17 K CB -0.272 32.174 32.500 -0.091 0.000 0.715 17 K HN -0.385 7.750 8.250 -0.178 0.008 0.439 18 G N -4.192 104.525 108.800 -0.139 0.000 3.262 18 G HA2 0.093 3.983 3.960 -0.117 0.000 0.228 18 G HA3 0.093 3.945 3.960 -0.180 0.000 0.228 18 G C -0.954 173.871 174.900 -0.126 0.000 1.197 18 G CA -0.769 44.246 45.100 -0.141 0.000 0.819 18 G HN -0.627 7.494 8.290 -0.153 0.078 0.531 19 K N -2.644 117.683 120.400 -0.122 0.000 3.150 19 K HA -0.541 3.711 4.320 -0.113 0.000 0.267 19 K C -1.251 175.293 176.600 -0.093 0.000 1.028 19 K CA 0.900 57.125 56.287 -0.103 0.000 0.753 19 K CB -2.362 30.092 32.500 -0.076 0.000 1.288 19 K HN -0.504 7.455 8.250 -0.133 0.210 0.473 20 R N -0.874 119.560 120.500 -0.109 0.000 2.562 20 R HA 0.201 4.507 4.340 -0.057 0.000 0.298 20 R C -1.253 175.008 176.300 -0.064 0.000 0.961 20 R CA -1.560 54.491 56.100 -0.081 0.000 0.881 20 R CB 2.291 32.528 30.300 -0.105 0.000 1.159 20 R HN 0.171 8.221 8.270 -0.133 0.141 0.450 21 R N 2.684 123.168 120.500 -0.027 0.000 2.255 21 R HA 0.356 4.682 4.340 -0.024 0.000 0.326 21 R C -0.547 175.776 176.300 0.037 0.000 0.986 21 R CA -0.794 55.303 56.100 -0.005 0.000 0.847 21 R CB 0.609 30.908 30.300 -0.000 0.000 1.111 21 R HN 0.187 8.447 8.270 -0.017 0.000 0.452 22 C N 2.099 121.442 119.300 0.072 0.000 2.803 22 C HA 0.409 4.939 4.460 0.116 0.000 0.389 22 C C 0.386 175.459 174.990 0.138 0.000 1.433 22 C CA -2.785 56.310 59.018 0.129 0.000 1.714 22 C CB 2.958 30.811 27.740 0.189 0.000 2.106 22 C HN 0.566 8.835 8.230 0.066 0.000 0.480 23 D N 2.890 123.407 120.400 0.195 0.000 2.144 23 D HA -0.198 4.485 4.640 0.072 0.000 0.200 23 D C 0.148 176.433 176.300 -0.025 0.000 0.978 23 D CA 1.955 56.037 54.000 0.136 0.000 0.833 23 D CB 0.125 41.100 40.800 0.293 0.000 0.961 23 D HN 0.441 8.964 8.370 0.255 0.000 0.470 24 A N 1.752 124.610 122.820 0.063 0.000 2.522 24 A HA -0.039 3.499 4.320 -1.303 0.000 0.275 24 A C -1.797 175.768 177.584 -0.032 0.000 1.058 24 A CA -0.659 51.218 52.037 -0.266 0.000 0.880 24 A CB -0.018 19.151 19.000 0.281 0.000 0.946 24 A HN -0.064 8.304 8.150 0.382 0.011 0.526 25 P HA 0.097 4.496 4.420 -0.036 0.000 0.318 25 P C 0.024 177.486 177.300 0.269 0.000 1.309 25 P CA -1.252 61.828 63.100 -0.033 0.000 0.736 25 P CB 1.326 32.922 31.700 -0.172 0.000 1.440 26 E N -1.196 119.145 120.200 0.235 0.000 2.274 26 E HA -0.231 4.384 4.350 0.442 0.000 0.194 26 E C -0.554 176.228 176.600 0.303 0.000 0.996 26 E CA 2.311 58.933 56.400 0.370 0.000 0.840 26 E CB 0.037 29.905 29.700 0.280 0.000 0.772 26 E HN 0.335 8.706 8.360 0.019 0.000 0.491 27 N N -2.678 116.106 118.700 0.141 0.000 2.839 27 N HA 0.138 4.939 4.740 0.102 0.000 0.314 27 N C -0.321 175.156 175.510 -0.056 0.000 1.449 27 N CA -0.295 52.791 53.050 0.059 0.000 1.050 27 N CB -0.752 37.733 38.487 -0.003 0.000 1.364 27 N HN -0.091 8.287 8.380 0.060 0.038 0.512 28 R N 0.892 121.341 120.500 -0.084 0.000 2.120 28 R HA -0.385 3.455 4.340 -0.834 0.000 0.234 28 R C 0.860 177.099 176.300 -0.101 0.000 1.123 28 R CA 3.480 59.312 56.100 -0.446 0.000 0.975 28 R CB -0.412 29.381 30.300 -0.844 0.000 0.866 28 R HN -0.324 8.022 8.270 0.235 0.066 0.446 29 N N -0.798 117.868 118.700 -0.055 0.000 2.135 29 N HA -0.271 4.499 4.740 0.051 0.000 0.186 29 N C 1.388 176.927 175.510 0.048 0.000 1.027 29 N CA 3.321 56.384 53.050 0.022 0.000 0.849 29 N CB -0.854 37.642 38.487 0.015 0.000 1.002 29 N HN 0.327 8.652 8.380 -0.053 0.023 0.425 30 E N -0.576 119.638 120.200 0.023 0.000 2.338 30 E HA -0.192 4.423 4.350 0.031 -0.246 0.197 30 E C 1.814 178.434 176.600 0.034 0.000 1.007 30 E CA 2.725 59.139 56.400 0.024 0.000 0.849 30 E CB -0.445 29.260 29.700 0.008 0.000 0.774 30 E HN 0.325 8.627 8.360 0.013 0.066 0.506 31 A N -0.542 122.294 122.820 0.026 0.000 1.929 31 A HA -0.198 4.140 4.320 0.031 0.000 0.216 31 A C 1.789 179.539 177.584 0.277 0.000 1.176 31 A CA 3.063 55.145 52.037 0.074 0.000 0.628 31 A CB -0.659 18.207 19.000 -0.223 0.000 0.816 31 A HN 0.295 8.260 8.150 -0.010 0.179 0.444 32 N N -1.756 117.123 118.700 0.298 0.000 2.104 32 N HA -0.330 4.777 4.740 0.246 -0.219 0.190 32 N C 1.872 177.456 175.510 0.123 0.000 1.024 32 N CA 3.252 56.433 53.050 0.219 0.000 0.853 32 N CB 0.226 38.802 38.487 0.148 0.000 1.008 32 N HN -0.380 8.055 8.380 0.262 0.102 0.424 33 E N -2.009 118.247 120.200 0.094 0.000 2.106 33 E HA -0.258 4.122 4.350 0.050 0.000 0.192 33 E C 1.750 178.388 176.600 0.062 0.000 0.984 33 E CA 1.993 58.430 56.400 0.061 0.000 0.806 33 E CB -0.181 29.545 29.700 0.044 0.000 0.750 33 E HN -0.695 7.716 8.360 0.095 0.007 0.458 34 N N -3.401 115.345 118.700 0.077 0.000 2.270 34 N HA -0.171 4.599 4.740 0.050 0.000 0.181 34 N C 0.688 176.249 175.510 0.084 0.000 1.016 34 N CA 2.057 55.148 53.050 0.070 0.000 0.870 34 N CB 1.354 39.880 38.487 0.065 0.000 0.979 34 N HN -0.607 7.738 8.380 0.087 0.087 0.431 35 G N -2.405 106.467 108.800 0.120 0.000 3.609 35 G HA2 -0.146 3.855 3.960 0.069 0.000 0.219 35 G HA3 -0.146 3.871 3.960 0.095 0.000 0.219 35 G C -1.169 173.818 174.900 0.145 0.000 0.951 35 G CA -0.369 44.794 45.100 0.105 0.000 0.867 35 G HN 0.044 8.340 8.290 0.153 0.085 0.478 36 W N -0.151 121.148 121.300 -0.000 0.000 1.722 36 W HA -0.129 4.532 4.660 0.003 0.000 0.351 36 W C -0.398 176.114 176.519 -0.011 0.000 1.496 36 W CA 1.811 59.155 57.345 -0.002 0.000 1.625 36 W CB 1.391 30.851 29.460 -0.000 0.000 1.398 36 W HN -0.179 8.205 8.180 0.341 0.000 0.727 37 V N -3.548 115.962 119.914 -0.674 0.000 3.264 37 V HA 0.027 4.307 4.120 -0.202 -0.281 0.212 37 V C -2.387 173.025 176.094 -1.136 0.000 1.617 37 V CA 0.615 62.570 62.300 -0.575 0.000 1.064 37 V CB 1.254 32.865 31.823 -0.353 0.000 1.059 37 V HN 0.094 7.147 8.190 -1.894 0.000 0.482 38 S N -4.039 110.644 115.700 -1.694 0.000 2.537 38 S HA 0.352 4.026 4.470 -1.328 0.000 0.271 38 S C -1.115 172.931 174.600 -0.924 0.000 1.148 38 S CA -1.790 55.660 58.200 -1.250 0.000 0.868 38 S CB 2.136 65.042 63.200 -0.490 0.000 1.115 38 S HN -0.843 6.460 8.310 -1.678 0.000 0.461 39 C N 0.568 119.792 119.300 -0.127 0.000 2.727 39 C HA 0.088 4.876 4.460 0.546 0.000 0.401 39 C C 2.099 177.144 174.990 0.092 0.000 1.294 39 C CA -1.389 57.805 59.018 0.294 0.000 2.134 39 C CB 1.816 29.806 27.740 0.416 0.000 2.724 39 C HN 0.065 8.313 8.230 0.030 0.000 0.677 40 S N 2.582 118.370 115.700 0.146 0.000 2.402 40 S HA -0.502 4.006 4.470 0.064 0.000 0.233 40 S C 1.868 176.558 174.600 0.149 0.000 1.030 40 S CA 4.131 62.398 58.200 0.112 0.000 1.003 40 S CB -0.537 62.740 63.200 0.127 0.000 0.813 40 S HN 0.008 8.694 8.310 0.219 -0.245 0.477 41 N N 2.989 121.781 118.700 0.154 0.000 2.039 41 N HA -0.205 4.724 4.740 0.315 0.000 0.193 41 N C 1.883 177.510 175.510 0.195 0.000 1.044 41 N CA 3.169 56.320 53.050 0.168 0.000 0.847 41 N CB -0.512 37.974 38.487 -0.003 0.000 1.030 41 N HN -0.243 8.199 8.380 0.142 0.023 0.422 42 C N 0.392 119.746 119.300 0.091 0.000 2.413 42 C HA -0.324 4.183 4.460 0.079 0.000 0.276 42 C C 2.209 177.245 174.990 0.078 0.000 1.236 42 C CA 4.628 63.686 59.018 0.067 0.000 1.735 42 C CB -1.213 26.530 27.740 0.005 0.000 2.031 42 C HN -0.348 7.927 8.230 0.074 0.000 0.474 43 K N -1.695 118.724 120.400 0.032 0.000 2.211 43 K HA -0.307 4.002 4.320 -0.018 0.000 0.203 43 K C 1.762 178.396 176.600 0.057 0.000 1.050 43 K CA 2.728 59.019 56.287 0.006 0.000 0.945 43 K CB -0.334 32.138 32.500 -0.047 0.000 0.732 43 K HN 0.017 8.272 8.250 0.009 0.000 0.451 44 R N -1.000 119.588 120.500 0.147 0.000 2.057 44 R HA -0.128 4.223 4.340 0.018 0.000 0.224 44 R C 1.640 177.978 176.300 0.064 0.000 1.136 44 R CA 2.444 58.613 56.100 0.114 0.000 0.968 44 R CB 0.675 31.107 30.300 0.220 0.000 0.863 44 R HN -0.282 7.873 8.270 0.199 0.235 0.433 45 W N -4.916 116.378 121.300 -0.009 0.000 3.197 45 W HA 0.072 4.728 4.660 -0.006 0.000 0.274 45 W C -1.176 175.337 176.519 -0.011 0.000 1.297 45 W CA 0.135 57.476 57.345 -0.007 0.000 1.662 45 W CB 0.111 29.570 29.460 -0.001 0.000 1.106 45 W HN -0.009 8.604 8.180 0.722 0.000 0.663 46 N N -1.891 116.924 118.700 0.192 0.000 2.663 46 N HA -0.410 4.455 4.740 0.063 -0.087 0.263 46 N C -1.026 174.546 175.510 0.103 0.000 1.109 46 N CA 1.288 54.397 53.050 0.099 0.000 0.701 46 N CB -1.902 36.620 38.487 0.060 0.000 0.879 46 N HN 0.153 8.517 8.380 0.199 0.135 0.550 47 K N -0.061 120.394 120.400 0.093 0.000 4.310 47 K HA 0.083 4.444 4.320 0.069 0.000 0.185 47 K C -0.521 176.100 176.600 0.034 0.000 1.134 47 K CA -0.345 55.979 56.287 0.062 0.000 1.860 47 K CB 0.871 33.392 32.500 0.036 0.000 2.614 47 K HN -0.424 7.766 8.250 0.093 0.117 0.570 48 D N 0.350 120.767 120.400 0.029 0.000 2.351 48 D HA 0.082 4.732 4.640 0.017 0.000 0.235 48 D C -1.657 174.672 176.300 0.048 0.000 1.331 48 D CA -0.096 53.922 54.000 0.030 0.000 0.959 48 D CB 1.406 42.229 40.800 0.037 0.000 1.432 48 D HN 0.051 8.437 8.370 0.027 0.000 0.544 49 C N 4.514 123.831 119.300 0.029 0.000 2.610 49 C HA -0.057 4.475 4.460 0.120 0.000 0.382 49 C C -1.228 173.802 174.990 0.067 0.000 1.287 49 C CA 0.743 59.798 59.018 0.062 0.000 1.640 49 C CB -2.048 25.684 27.740 -0.013 0.000 2.335 49 C HN 0.455 8.682 8.230 -0.006 0.000 0.577 50 T N 3.608 118.253 114.554 0.152 0.000 2.868 50 T HA 0.214 4.595 4.350 0.052 0.000 0.306 50 T C -1.967 173.025 174.700 0.486 0.000 1.224 50 T CA -1.771 60.433 62.100 0.172 0.000 1.012 50 T CB 1.909 70.869 68.868 0.154 0.000 1.221 50 T HN -0.457 7.917 8.240 0.223 0.000 0.499 51 F N 4.361 124.420 119.950 0.182 0.000 2.975 51 F HA 0.590 5.363 4.527 0.410 0.000 0.311 51 F C -0.053 175.730 175.800 -0.029 0.000 1.239 51 F CA -3.273 54.798 58.000 0.117 0.000 1.282 51 F CB -1.845 37.129 39.000 -0.044 0.000 1.071 51 F HN 0.522 8.987 8.300 0.276 0.000 0.516 52 N N 4.268 123.156 118.700 0.314 0.000 2.244 52 N HA -0.179 4.620 4.740 0.098 0.000 0.183 52 N C 1.988 177.579 175.510 0.136 0.000 1.016 52 N CA 3.223 56.374 53.050 0.168 0.000 0.866 52 N CB 0.162 38.752 38.487 0.172 0.000 0.980 52 N HN 0.019 8.701 8.380 0.424 -0.048 0.430 53 W N -1.413 119.909 121.300 0.035 0.000 2.338 53 W HA -0.256 4.392 4.660 -0.020 0.000 0.304 53 W C 1.749 178.232 176.519 -0.060 0.000 1.212 53 W CA 2.986 60.314 57.345 -0.028 0.000 1.264 53 W CB -1.659 27.761 29.460 -0.066 0.000 1.142 53 W HN 0.398 9.297 8.180 0.635 -0.338 0.512 54 L N -0.549 120.116 121.223 -0.930 0.000 2.141 54 L HA -0.279 3.628 4.340 -1.030 -0.185 0.209 54 L C 2.561 179.207 176.870 -0.373 0.000 1.094 54 L CA 2.521 56.802 54.840 -0.932 0.000 0.763 54 L CB -0.879 40.523 42.059 -1.095 0.000 0.908 54 L HN -0.153 7.246 8.230 -1.222 0.098 0.437 55 S N -0.353 115.225 115.700 -0.203 0.000 2.461 55 S HA -0.077 4.525 4.470 -0.099 -0.191 0.228 55 S C 1.373 175.937 174.600 -0.060 0.000 1.005 55 S CA 2.943 61.088 58.200 -0.091 0.000 0.942 55 S CB 0.082 63.267 63.200 -0.025 0.000 0.776 55 S HN -0.172 7.882 8.310 -0.182 0.147 0.514 56 S N 0.184 115.856 115.700 -0.046 0.000 2.577 56 S HA 0.092 4.555 4.470 -0.011 0.000 0.219 56 S C -0.393 174.192 174.600 -0.026 0.000 0.962 56 S CA 0.787 58.979 58.200 -0.013 0.000 0.921 56 S CB -0.259 62.958 63.200 0.028 0.000 0.789 56 S HN -0.241 7.879 8.310 -0.056 0.157 0.497 57 Q N 1.423 121.181 119.800 -0.070 0.000 2.969 57 Q HA -0.141 4.177 4.340 -0.036 0.000 0.324 57 Q C 1.019 176.986 176.000 -0.055 0.000 1.146 57 Q CA 0.011 55.773 55.803 -0.068 0.000 0.399 57 Q CB 0.088 28.747 28.738 -0.131 0.000 5.481 57 Q HN -0.816 7.211 8.270 -0.111 0.176 0.323 58 R N 0.033 120.494 120.500 -0.065 0.000 2.170 58 R HA -0.200 4.119 4.340 -0.037 0.000 0.242 58 R C -0.347 175.928 176.300 -0.042 0.000 1.145 58 R CA 1.761 57.832 56.100 -0.048 0.000 0.984 58 R CB 0.245 30.514 30.300 -0.052 0.000 0.869 58 R HN 0.249 8.469 8.270 -0.084 0.000 0.455 59 S N -6.431 109.238 115.700 -0.052 0.000 2.636 59 S HA 0.097 4.549 4.470 -0.031 0.000 0.266 59 S C -1.995 172.577 174.600 -0.047 0.000 1.147 59 S CA -0.722 57.454 58.200 -0.041 0.000 0.815 59 S CB 2.453 65.632 63.200 -0.035 0.000 1.119 59 S HN -0.469 7.772 8.310 -0.070 0.027 0.470 60 K N 3.995 124.375 120.400 -0.033 0.000 2.081 60 K HA 0.012 4.497 4.320 -0.032 -0.185 0.230 60 K C 1.223 177.803 176.600 -0.035 0.000 1.199 60 K CA -0.761 55.509 56.287 -0.029 0.000 1.130 60 K CB -2.148 30.343 32.500 -0.015 0.000 1.386 60 K HN 0.306 8.541 8.250 -0.025 0.000 0.280 61 N N 3.260 121.925 118.700 -0.058 0.000 2.060 61 N HA -0.367 4.341 4.740 -0.053 0.000 0.195 61 N C 0.196 175.690 175.510 -0.028 0.000 1.028 61 N CA 2.720 55.735 53.050 -0.059 0.000 0.861 61 N CB 0.195 38.617 38.487 -0.107 0.000 1.029 61 N HN 0.505 8.802 8.380 -0.077 0.037 0.428 62 S N 0.877 116.567 115.700 -0.016 0.000 2.505 62 S HA 0.223 4.697 4.470 0.007 0.000 0.280 62 S C -1.604 173.000 174.600 0.007 0.000 1.197 62 S CA -0.332 57.872 58.200 0.007 0.000 1.138 62 S CB -0.272 62.946 63.200 0.030 0.000 1.010 62 S HN -0.513 7.780 8.310 -0.025 0.002 0.480 63 S N 0.000 115.702 115.700 0.003 0.000 0.000 63 S HA 0.000 4.474 4.470 0.007 0.000 0.000 63 S CA 0.000 58.202 58.200 0.004 0.000 0.000 63 S CB 0.000 63.199 63.200 -0.001 0.000 0.000 63 S HN 0.000 8.310 8.310 0.000 0.000 0.000