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 1mvz_1_A DATA FIRST_RESID 1 DATA SEQUENCE TKSTTTAccD FcPcTRSIPP QcQcTDVREK cHSAcKScLc TRSFPPQcRc DATA SEQUENCE YDITDFcYPS cS 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 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 1 T C 0.000 174.698 174.700 -0.004 0.000 1.109 1 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 1 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 2 K N 3.254 123.652 120.400 -0.004 0.000 3.164 2 K HA 0.270 4.587 4.320 -0.004 0.000 0.214 2 K C -1.156 175.441 176.600 -0.005 0.000 1.957 2 K CA 0.758 57.043 56.287 -0.004 0.000 1.446 2 K CB 0.585 33.082 32.500 -0.005 0.000 2.272 2 K HN 0.653 8.901 8.250 -0.004 0.000 0.592 3 S N -1.531 114.166 115.700 -0.005 0.000 2.724 3 S HA 0.272 4.740 4.470 -0.004 0.000 0.278 3 S C -0.796 173.801 174.600 -0.007 0.000 1.190 3 S CA -0.185 58.012 58.200 -0.006 0.000 0.860 3 S CB 1.541 64.737 63.200 -0.007 0.000 1.206 3 S HN -0.289 8.017 8.310 -0.006 0.000 0.507 4 T N -1.336 113.213 114.554 -0.008 0.000 2.645 4 T HA 0.115 4.459 4.350 -0.010 0.000 0.300 4 T C -0.729 173.963 174.700 -0.013 0.000 1.210 4 T CA -0.151 61.943 62.100 -0.009 0.000 1.034 4 T CB 1.310 70.174 68.868 -0.006 0.000 1.537 4 T HN -0.018 8.218 8.240 -0.008 0.000 0.492 5 T N 3.728 118.274 114.554 -0.014 0.000 3.781 5 T HA 0.152 4.486 4.350 -0.025 0.000 0.286 5 T C 0.123 174.812 174.700 -0.019 0.000 1.277 5 T CA -0.399 61.690 62.100 -0.019 0.000 1.136 5 T CB -1.387 67.472 68.868 -0.015 0.000 1.202 5 T HN 0.150 8.384 8.240 -0.011 0.000 0.884 6 T N 1.302 115.840 114.554 -0.027 0.000 2.689 6 T HA -0.064 4.278 4.350 -0.014 0.000 0.308 6 T C -0.227 174.424 174.700 -0.080 0.000 1.021 6 T CA -1.267 60.815 62.100 -0.030 0.000 0.973 6 T CB 0.954 69.812 68.868 -0.016 0.000 1.113 6 T HN -0.627 7.562 8.240 -0.027 0.035 0.522 7 A N 0.848 123.600 122.820 -0.114 0.000 2.505 7 A HA -0.098 4.100 4.320 -0.204 0.000 0.271 7 A C -0.444 176.750 177.584 -0.650 0.000 1.112 7 A CA 0.340 52.156 52.037 -0.368 0.000 0.781 7 A CB -0.521 18.255 19.000 -0.373 0.000 1.059 7 A HN 0.043 8.163 8.150 -0.049 0.000 0.508 8 c N -0.352 117.716 118.600 -0.887 0.000 3.082 8 c HA 0.834 5.363 4.570 -0.241 -0.103 0.384 8 c C -1.510 172.194 174.090 -0.645 0.000 1.832 8 c CA -2.540 53.479 56.329 -0.516 0.000 1.605 8 c CB 1.660 44.014 42.510 -0.260 0.000 2.303 8 c HN -0.325 7.294 8.230 -1.018 0.000 0.473 9 c N -0.942 117.521 118.600 -0.228 0.000 3.249 9 c HA 0.258 4.773 4.570 -0.092 0.000 0.350 9 c C -2.537 171.487 174.090 -0.111 0.000 1.431 9 c CA 0.200 56.468 56.329 -0.101 0.000 1.209 9 c CB 2.315 44.855 42.510 0.050 0.000 1.546 9 c HN 0.237 8.373 8.230 -0.157 0.000 0.450 10 D N -0.381 119.927 120.400 -0.153 0.000 3.093 10 D HA 0.049 4.538 4.640 -0.251 0.000 0.206 10 D C -0.988 175.151 176.300 -0.268 0.000 1.512 10 D CA 0.955 54.751 54.000 -0.341 0.000 1.420 10 D CB 0.885 41.296 40.800 -0.648 0.000 1.166 10 D HN -0.029 8.291 8.370 -0.084 0.000 0.285 11 F N 1.000 120.975 119.950 0.042 0.000 2.404 11 F HA 0.241 4.788 4.527 0.034 0.000 0.358 11 F C -0.824 175.005 175.800 0.049 0.000 1.120 11 F CA -1.568 56.456 58.000 0.041 0.000 1.144 11 F CB 0.008 39.032 39.000 0.041 0.000 1.133 11 F HN -0.360 7.680 8.300 -0.434 0.000 0.495 12 c N 2.029 120.745 118.600 0.194 0.000 2.717 12 c HA 0.839 5.662 4.570 0.126 -0.178 0.306 12 c C -1.235 172.908 174.090 0.089 0.000 1.225 12 c CA -4.153 52.250 56.329 0.123 0.000 1.658 12 c CB -1.100 41.467 42.510 0.095 0.000 1.714 12 c HN 0.646 8.989 8.230 0.187 0.000 0.463 13 P HA 0.263 4.710 4.420 0.045 0.000 0.276 13 P C -1.786 175.521 177.300 0.013 0.000 1.252 13 P CA -0.647 62.481 63.100 0.048 0.000 0.802 13 P CB 1.546 33.275 31.700 0.049 0.000 1.035 14 c N -2.202 116.399 118.600 0.002 0.000 2.994 14 c HA 0.446 5.105 4.570 -0.038 -0.112 0.304 14 c C 0.474 174.555 174.090 -0.014 0.000 1.273 14 c CA -1.385 54.933 56.329 -0.019 0.000 1.537 14 c CB 4.065 46.563 42.510 -0.019 0.000 2.001 14 c HN -0.025 8.211 8.230 0.010 0.000 0.471 15 T N -0.349 114.191 114.554 -0.023 0.000 2.868 15 T HA 0.078 4.424 4.350 -0.007 0.000 0.292 15 T C -0.104 174.589 174.700 -0.011 0.000 1.028 15 T CA -0.481 61.610 62.100 -0.014 0.000 1.059 15 T CB 0.991 69.847 68.868 -0.019 0.000 0.991 15 T HN 0.528 8.746 8.240 -0.037 0.000 0.531 16 R N 2.111 122.608 120.500 -0.006 0.000 2.831 16 R HA 0.179 4.517 4.340 -0.004 0.000 0.337 16 R C -0.113 176.184 176.300 -0.004 0.000 1.200 16 R CA -0.627 55.471 56.100 -0.004 0.000 1.088 16 R CB -0.892 29.407 30.300 -0.001 0.000 1.397 16 R HN 0.420 8.688 8.270 -0.004 0.000 0.581 17 S N 0.351 116.047 115.700 -0.007 0.000 2.686 17 S HA 0.084 4.551 4.470 -0.004 0.000 0.270 17 S C -0.998 173.598 174.600 -0.006 0.000 1.194 17 S CA -0.719 57.477 58.200 -0.006 0.000 0.990 17 S CB 1.372 64.567 63.200 -0.008 0.000 1.029 17 S HN -0.384 7.832 8.310 -0.010 0.089 0.560 18 I N 0.818 121.385 120.570 -0.005 0.000 2.466 18 I HA 0.272 4.440 4.170 -0.004 0.000 0.279 18 I C -1.849 174.265 176.117 -0.005 0.000 1.033 18 I CA -3.475 57.822 61.300 -0.004 0.000 1.123 18 I CB 0.933 38.932 38.000 -0.002 0.000 1.237 18 I HN 0.121 8.328 8.210 -0.005 0.000 0.460 19 P HA 0.455 4.873 4.420 -0.005 0.000 0.274 19 P C -2.664 174.628 177.300 -0.014 0.000 1.237 19 P CA -1.727 61.369 63.100 -0.008 0.000 0.793 19 P CB -0.145 31.551 31.700 -0.007 0.000 0.977 20 P HA -0.003 4.405 4.420 -0.021 0.000 0.279 20 P C -1.157 176.119 177.300 -0.040 0.000 1.239 20 P CA -0.583 62.504 63.100 -0.022 0.000 0.789 20 P CB 1.469 33.160 31.700 -0.016 0.000 0.933 21 Q N 2.025 121.793 119.800 -0.053 0.000 2.322 21 Q HA 0.382 4.662 4.340 -0.100 0.000 0.265 21 Q C -0.565 175.377 176.000 -0.096 0.000 0.985 21 Q CA -0.520 55.232 55.803 -0.085 0.000 0.849 21 Q CB 2.706 31.393 28.738 -0.085 0.000 1.274 21 Q HN 0.338 8.582 8.270 -0.044 0.000 0.449 22 c N 3.423 121.946 118.600 -0.129 0.000 2.365 22 c HA 0.572 5.212 4.570 -0.083 -0.120 0.349 22 c C -1.243 172.755 174.090 -0.154 0.000 1.191 22 c CA -1.148 55.109 56.329 -0.121 0.000 2.114 22 c CB 1.695 44.135 42.510 -0.117 0.000 2.367 22 c HN 0.986 9.118 8.230 -0.164 0.000 0.530 23 Q N -1.305 118.427 119.800 -0.113 0.000 2.857 23 Q HA 0.885 5.299 4.340 -0.127 -0.150 0.319 23 Q C -1.508 174.494 176.000 0.002 0.000 0.963 23 Q CA -2.566 53.162 55.803 -0.125 0.000 0.770 23 Q CB 3.683 32.244 28.738 -0.296 0.000 1.492 23 Q HN 0.683 8.911 8.270 -0.069 0.000 0.493 24 c N -0.809 117.824 118.600 0.054 0.000 2.411 24 c HA 0.703 5.536 4.570 0.151 -0.172 0.330 24 c C 0.687 174.890 174.090 0.188 0.000 1.224 24 c CA -1.525 54.892 56.329 0.147 0.000 1.770 24 c CB 2.588 45.220 42.510 0.204 0.000 2.297 24 c HN 0.611 8.838 8.230 -0.004 0.000 0.507 25 T N -0.099 114.600 114.554 0.242 0.000 3.293 25 T HA 0.224 4.744 4.350 0.283 0.000 0.276 25 T C -1.088 173.815 174.700 0.339 0.000 1.003 25 T CA -1.159 61.109 62.100 0.280 0.000 0.916 25 T CB -0.063 68.945 68.868 0.234 0.000 1.134 25 T HN 0.417 8.814 8.240 0.261 0.000 0.530 26 D N 1.641 122.192 120.400 0.252 0.000 2.304 26 D HA -0.006 4.782 4.640 0.248 0.000 0.247 26 D C -1.686 174.699 176.300 0.142 0.000 1.089 26 D CA 0.445 54.547 54.000 0.168 0.000 0.910 26 D CB 1.482 42.296 40.800 0.023 0.000 1.199 26 D HN -0.264 8.162 8.370 0.210 0.070 0.426 27 V N 1.784 121.768 119.914 0.117 0.000 2.612 27 V HA 0.313 4.613 4.120 0.066 -0.140 0.301 27 V C -1.077 175.044 176.094 0.045 0.000 1.059 27 V CA -0.607 61.743 62.300 0.083 0.000 0.886 27 V CB 2.119 34.003 31.823 0.101 0.000 1.007 27 V HN 0.101 8.356 8.190 0.107 0.000 0.426 28 R N 5.231 125.742 120.500 0.020 0.000 3.720 28 R HA 0.327 4.665 4.340 -0.004 0.000 0.258 28 R C -1.298 174.996 176.300 -0.009 0.000 1.014 28 R CA -1.438 54.661 56.100 -0.002 0.000 0.849 28 R CB 2.990 33.282 30.300 -0.014 0.000 1.669 28 R HN 0.538 8.820 8.270 0.021 0.000 0.399 29 E N 1.143 121.333 120.200 -0.016 0.000 4.521 29 E HA -0.147 4.189 4.350 -0.023 0.000 0.562 29 E C -0.169 176.424 176.600 -0.011 0.000 1.127 29 E CA 0.260 56.649 56.400 -0.018 0.000 3.733 29 E CB 0.622 30.310 29.700 -0.020 0.000 1.950 29 E HN 0.292 8.641 8.360 -0.017 0.000 0.434 30 K N -1.734 118.659 120.400 -0.012 0.000 2.276 30 K HA -0.082 4.230 4.320 -0.013 0.000 0.259 30 K C 0.226 176.822 176.600 -0.006 0.000 1.001 30 K CA 0.433 56.713 56.287 -0.012 0.000 0.927 30 K CB 0.362 32.853 32.500 -0.014 0.000 0.969 30 K HN -0.063 8.179 8.250 -0.014 0.000 0.490 31 c N -0.434 118.154 118.600 -0.020 0.000 2.656 31 c HA 0.001 4.572 4.570 0.002 0.000 0.391 31 c C 0.654 174.717 174.090 -0.044 0.000 1.300 31 c CA -1.067 55.238 56.329 -0.039 0.000 2.302 31 c CB -0.370 42.086 42.510 -0.090 0.000 2.655 31 c HN 0.443 8.657 8.230 -0.027 0.000 0.656 32 H N 1.321 120.345 119.070 -0.075 0.000 2.509 32 H HA 0.058 4.560 4.556 -0.090 0.000 0.360 32 H C 0.441 175.702 175.328 -0.111 0.000 1.398 32 H CA -1.628 54.354 56.048 -0.111 0.000 1.429 32 H CB 0.826 30.483 29.762 -0.176 0.000 1.611 32 H HN 0.137 8.354 8.280 -0.105 0.000 0.606 33 S N -1.133 114.612 115.700 0.076 0.000 2.851 33 S HA -0.151 4.307 4.470 -0.020 0.000 0.227 33 S C -0.689 173.921 174.600 0.016 0.000 0.958 33 S CA 0.531 58.740 58.200 0.015 0.000 0.990 33 S CB -1.234 61.978 63.200 0.019 0.000 0.790 33 S HN 0.422 8.810 8.310 0.130 0.000 0.509 34 A N 0.090 122.889 122.820 -0.034 0.000 3.464 34 A HA 0.143 4.460 4.320 -0.005 0.000 0.243 34 A C -1.513 175.931 177.584 -0.234 0.000 1.100 34 A CA -0.343 51.672 52.037 -0.037 0.000 0.957 34 A CB 0.663 19.728 19.000 0.109 0.000 1.340 34 A HN -0.753 7.156 8.150 -0.213 0.113 0.645 35 c N -0.066 118.362 118.600 -0.285 0.000 2.369 35 c HA 0.268 4.699 4.570 -0.233 0.000 0.322 35 c C -0.022 174.003 174.090 -0.108 0.000 1.258 35 c CA -0.878 55.294 56.329 -0.262 0.000 1.487 35 c CB 1.194 43.486 42.510 -0.363 0.000 2.165 35 c HN 0.090 8.195 8.230 -0.209 0.000 0.483 36 K N 2.924 123.290 120.400 -0.057 0.000 2.287 36 K HA 0.112 4.420 4.320 -0.021 0.000 0.199 36 K C -0.160 176.439 176.600 -0.002 0.000 1.061 36 K CA 0.473 56.747 56.287 -0.021 0.000 0.976 36 K CB 0.939 33.434 32.500 -0.009 0.000 0.898 36 K HN 0.343 8.559 8.250 -0.056 0.000 0.492 37 S N -0.160 115.550 115.700 0.017 0.000 2.448 37 S HA 0.082 4.581 4.470 0.048 0.000 0.320 37 S C -2.093 172.531 174.600 0.041 0.000 1.071 37 S CA -0.850 57.388 58.200 0.064 0.000 1.113 37 S CB 0.395 63.704 63.200 0.180 0.000 0.972 37 S HN -0.246 8.065 8.310 0.001 0.000 0.465 38 c N 8.349 126.955 118.600 0.011 0.000 2.482 38 c HA 0.840 5.567 4.570 0.006 -0.153 0.317 38 c C -2.248 171.840 174.090 -0.003 0.000 1.197 38 c CA -1.356 54.968 56.329 -0.008 0.000 1.432 38 c CB 1.756 44.238 42.510 -0.047 0.000 2.062 38 c HN 0.676 8.911 8.230 0.009 0.000 0.471 39 L N 6.340 127.561 121.223 -0.003 0.000 2.622 39 L HA 0.475 4.808 4.340 -0.013 0.000 0.258 39 L C -3.094 173.769 176.870 -0.012 0.000 0.996 39 L CA -0.295 54.537 54.840 -0.013 0.000 0.858 39 L CB 3.796 45.838 42.059 -0.028 0.000 1.449 39 L HN 0.636 8.870 8.230 0.005 0.000 0.411 40 c N -0.235 118.357 118.600 -0.013 0.000 2.771 40 c HA 0.594 5.258 4.570 -0.005 -0.097 0.333 40 c C 0.269 174.354 174.090 -0.009 0.000 1.267 40 c CA -1.638 54.686 56.329 -0.008 0.000 1.721 40 c CB 3.355 45.861 42.510 -0.007 0.000 2.222 40 c HN 0.349 8.571 8.230 -0.014 0.000 0.485 41 T N 1.548 116.100 114.554 -0.004 0.000 2.913 41 T HA 0.230 4.577 4.350 -0.005 0.000 0.287 41 T C 0.664 175.370 174.700 0.009 0.000 1.008 41 T CA -1.192 60.908 62.100 0.000 0.000 1.067 41 T CB 1.201 70.071 68.868 0.004 0.000 0.996 41 T HN 0.419 8.657 8.240 -0.003 0.000 0.513 42 R N 4.882 125.391 120.500 0.015 0.000 2.313 42 R HA -0.017 4.340 4.340 0.028 0.000 0.199 42 R C -0.430 175.902 176.300 0.053 0.000 0.958 42 R CA 0.082 56.200 56.100 0.028 0.000 1.047 42 R CB -0.842 29.470 30.300 0.021 0.000 0.955 42 R HN 0.299 8.575 8.270 0.010 0.000 0.481 43 S N 1.808 117.540 115.700 0.053 0.000 2.634 43 S HA -0.071 4.456 4.470 0.095 0.000 0.254 43 S C -1.068 173.618 174.600 0.144 0.000 1.299 43 S CA 0.907 59.159 58.200 0.086 0.000 0.974 43 S CB 0.750 63.984 63.200 0.057 0.000 1.001 43 S HN -0.665 7.586 8.310 0.034 0.080 0.584 44 F N 0.332 120.283 119.950 0.002 0.000 2.445 44 F HA 0.341 4.870 4.527 0.002 0.000 0.348 44 F C -1.730 174.073 175.800 0.005 0.000 1.125 44 F CA -2.914 55.088 58.000 0.003 0.000 0.983 44 F CB 1.362 40.363 39.000 0.002 0.000 1.198 44 F HN -0.127 8.311 8.300 0.231 0.000 0.436 45 P HA 0.448 4.406 4.420 -0.770 0.000 0.275 45 P C -2.698 174.506 177.300 -0.159 0.000 1.228 45 P CA -1.634 61.181 63.100 -0.474 0.000 0.786 45 P CB -0.052 31.405 31.700 -0.404 0.000 0.927 46 P HA 0.026 4.571 4.420 -0.008 -0.130 0.279 46 P C -1.380 175.895 177.300 -0.041 0.000 1.318 46 P CA -0.396 62.686 63.100 -0.029 0.000 0.819 46 P CB 0.475 32.176 31.700 0.001 0.000 0.927 47 Q N 3.572 123.354 119.800 -0.030 0.000 2.245 47 Q HA 0.222 4.544 4.340 -0.031 0.000 0.256 47 Q C -0.788 175.207 176.000 -0.008 0.000 0.942 47 Q CA -0.752 55.037 55.803 -0.023 0.000 0.896 47 Q CB 2.937 31.666 28.738 -0.016 0.000 1.272 47 Q HN -0.098 8.160 8.270 -0.020 0.000 0.442 48 c N 1.768 120.365 118.600 -0.006 0.000 2.397 48 c HA 0.289 4.858 4.570 -0.002 0.000 0.343 48 c C -1.242 172.855 174.090 0.011 0.000 1.188 48 c CA -0.464 55.864 56.329 -0.001 0.000 1.992 48 c CB 1.731 44.236 42.510 -0.008 0.000 2.358 48 c HN 0.361 8.585 8.230 -0.010 0.000 0.518 49 R N -0.911 119.599 120.500 0.017 0.000 2.651 49 R HA 0.478 4.970 4.340 0.056 -0.119 0.278 49 R C -1.959 174.367 176.300 0.044 0.000 1.010 49 R CA -1.492 54.634 56.100 0.043 0.000 0.896 49 R CB 3.885 34.213 30.300 0.047 0.000 1.211 49 R HN 0.542 8.816 8.270 0.007 0.000 0.456 50 c N 2.924 121.568 118.600 0.073 0.000 2.351 50 c HA 0.476 5.163 4.570 0.009 -0.112 0.326 50 c C -1.974 172.218 174.090 0.169 0.000 1.272 50 c CA -1.227 55.133 56.329 0.051 0.000 1.650 50 c CB 1.590 44.076 42.510 -0.040 0.000 2.257 50 c HN 0.428 8.718 8.230 0.101 0.000 0.505 51 Y N 7.875 128.171 120.300 -0.007 0.000 2.672 51 Y HA 0.556 5.315 4.550 0.039 -0.185 0.272 51 Y C -0.990 174.914 175.900 0.006 0.000 1.055 51 Y CA -3.005 55.104 58.100 0.015 0.000 1.151 51 Y CB 0.870 39.335 38.460 0.008 0.000 1.190 51 Y HN 0.728 8.998 8.280 0.161 0.106 0.574 52 D N 0.110 120.492 120.400 -0.030 0.000 2.419 52 D HA -0.204 4.406 4.640 -0.049 0.000 0.236 52 D C -1.117 175.090 176.300 -0.155 0.000 1.165 52 D CA 0.428 54.391 54.000 -0.062 0.000 0.882 52 D CB 0.938 41.743 40.800 0.008 0.000 1.201 52 D HN -0.427 7.894 8.370 0.019 0.061 0.443 53 I N -0.096 120.390 120.570 -0.139 0.000 2.382 53 I HA 0.338 4.550 4.170 -0.215 -0.170 0.285 53 I C -0.189 175.819 176.117 -0.182 0.000 1.007 53 I CA -1.615 59.580 61.300 -0.174 0.000 1.142 53 I CB -0.343 37.568 38.000 -0.148 0.000 1.289 53 I HN 0.018 8.174 8.210 -0.090 0.000 0.453 54 T N 3.229 117.612 114.554 -0.285 0.000 2.901 54 T HA 0.482 4.587 4.350 -0.409 0.000 0.293 54 T C -0.873 173.529 174.700 -0.497 0.000 1.084 54 T CA -2.333 59.451 62.100 -0.526 0.000 1.008 54 T CB 3.316 71.596 68.868 -0.980 0.000 1.170 54 T HN 0.503 8.583 8.240 -0.266 0.000 0.509 55 D N -0.054 120.042 120.400 -0.507 0.000 2.269 55 D HA -0.166 4.386 4.640 -0.147 0.000 0.208 55 D C -1.344 174.860 176.300 -0.160 0.000 0.963 55 D CA 2.325 56.200 54.000 -0.208 0.000 0.864 55 D CB 0.379 41.184 40.800 0.007 0.000 0.936 55 D HN 0.276 8.286 8.370 -0.600 0.000 0.505 56 F N -8.285 111.589 119.950 -0.127 0.000 2.764 56 F HA 0.242 4.700 4.527 -0.114 0.000 0.347 56 F C -2.379 173.295 175.800 -0.210 0.000 1.151 56 F CA -3.593 54.309 58.000 -0.164 0.000 1.021 56 F CB 0.925 39.802 39.000 -0.204 0.000 1.438 56 F HN -1.101 6.282 8.300 -1.450 0.047 0.516 57 c N -1.206 117.457 118.600 0.104 0.000 2.435 57 c HA 0.220 4.792 4.570 0.004 0.000 0.333 57 c C -1.330 172.768 174.090 0.013 0.000 1.202 57 c CA -1.745 54.605 56.329 0.034 0.000 1.830 57 c CB 0.503 43.044 42.510 0.052 0.000 2.326 57 c HN 0.106 8.446 8.230 0.182 0.000 0.507 58 Y N 5.574 125.940 120.300 0.111 0.000 2.403 58 Y HA 0.208 4.802 4.550 0.073 0.000 0.323 58 Y C -1.441 174.445 175.900 -0.025 0.000 1.226 58 Y CA -2.321 55.800 58.100 0.035 0.000 1.235 58 Y CB 0.608 39.022 38.460 -0.076 0.000 1.248 58 Y HN 0.299 8.732 8.280 0.254 0.000 0.489 59 P HA 0.108 4.548 4.420 0.032 0.000 0.271 59 P C -1.180 176.124 177.300 0.005 0.000 1.233 59 P CA -0.547 62.580 63.100 0.044 0.000 0.789 59 P CB 1.186 32.901 31.700 0.026 0.000 0.951 60 S N -1.663 114.026 115.700 -0.019 0.000 2.560 60 S HA -0.057 4.550 4.470 -0.068 -0.178 0.284 60 S C 0.232 174.793 174.600 -0.065 0.000 1.327 60 S CA -0.023 58.146 58.200 -0.052 0.000 1.055 60 S CB 0.403 63.575 63.200 -0.048 0.000 0.868 60 S HN 0.048 8.352 8.310 -0.011 0.000 0.506 61 c N 4.468 123.013 118.600 -0.093 0.000 2.478 61 c HA 0.190 4.713 4.570 -0.079 0.000 0.379 61 c C -0.253 173.793 174.090 -0.073 0.000 1.470 61 c CA 0.010 56.286 56.329 -0.088 0.000 2.066 61 c CB 0.918 43.367 42.510 -0.101 0.000 2.001 61 c HN 0.057 8.218 8.230 -0.116 0.000 0.550 62 S N 0.000 115.664 115.700 -0.059 0.000 0.000 62 S HA 0.000 4.437 4.470 -0.055 0.000 0.000 62 S CA 0.000 58.171 58.200 -0.049 0.000 0.000 62 S CB 0.000 63.178 63.200 -0.037 0.000 0.000 62 S HN 0.000 8.276 8.310 -0.056 0.000 0.000