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 1x58_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRKD FTKEEVNYLF HGVKTMGNHW NSILWSFPFQ KGRRAVDLAH DATA SEQUENCE KYHRLISGPS SG 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 3.931 3.960 -0.049 0.000 0.244 1 G C 0.000 174.861 174.900 -0.066 0.000 0.946 1 G CA 0.000 45.067 45.100 -0.055 0.000 0.502 2 S N 0.787 116.455 115.700 -0.053 0.000 2.461 2 S HA 0.611 5.050 4.470 -0.051 0.000 0.245 2 S C -0.904 173.681 174.600 -0.025 0.000 1.039 2 S CA -0.437 57.734 58.200 -0.049 0.000 1.077 2 S CB 1.933 65.093 63.200 -0.068 0.000 1.171 2 S HN 0.477 8.762 8.310 -0.042 0.000 0.433 3 S N 2.382 118.070 115.700 -0.020 0.000 2.697 3 S HA 0.958 5.425 4.470 -0.004 0.000 0.289 3 S C -1.422 173.174 174.600 -0.006 0.000 1.149 3 S CA -0.603 57.591 58.200 -0.010 0.000 0.850 3 S CB 1.264 64.456 63.200 -0.014 0.000 1.151 3 S HN 0.633 8.927 8.310 -0.025 0.000 0.491 4 G N 0.485 109.285 108.800 -0.000 0.000 2.368 4 G HA2 0.368 4.326 3.960 -0.005 0.000 0.293 4 G HA3 0.368 4.332 3.960 0.006 0.000 0.293 4 G C -2.221 172.683 174.900 0.007 0.000 1.467 4 G CA -0.718 44.383 45.100 0.002 0.000 0.804 4 G HN 0.501 8.792 8.290 0.001 0.000 0.535 5 S N -0.960 114.744 115.700 0.008 0.000 3.041 5 S HA -0.008 4.469 4.470 0.012 0.000 0.244 5 S C -0.102 174.505 174.600 0.011 0.000 0.837 5 S CA 0.149 58.355 58.200 0.009 0.000 1.206 5 S CB 1.121 64.323 63.200 0.003 0.000 1.218 5 S HN 0.080 8.392 8.310 0.004 0.000 0.591 6 S N 4.087 119.796 115.700 0.016 0.000 2.448 6 S HA 0.106 4.583 4.470 0.012 0.000 0.279 6 S C 0.610 175.225 174.600 0.025 0.000 1.195 6 S CA 0.468 58.679 58.200 0.018 0.000 1.051 6 S CB 0.526 63.737 63.200 0.018 0.000 0.948 6 S HN -0.229 8.093 8.310 0.019 0.000 0.493 7 G N 4.988 113.800 108.800 0.021 0.000 3.943 7 G HA2 0.162 4.137 3.960 0.026 0.000 0.275 7 G HA3 0.162 4.133 3.960 0.018 0.000 0.275 7 G C -1.442 173.473 174.900 0.025 0.000 1.234 7 G CA -0.181 44.932 45.100 0.022 0.000 1.522 7 G HN 0.619 8.918 8.290 0.016 0.000 0.636 8 R N -0.636 119.883 120.500 0.032 0.000 2.766 8 R HA 0.121 4.479 4.340 0.030 0.000 0.270 8 R C -1.203 175.126 176.300 0.047 0.000 1.035 8 R CA -1.005 55.115 56.100 0.034 0.000 0.911 8 R CB 2.571 32.888 30.300 0.028 0.000 1.243 8 R HN -0.597 7.639 8.270 0.037 0.056 0.460 9 K N 1.527 121.956 120.400 0.048 0.000 2.161 9 K HA -0.232 4.126 4.320 0.062 0.000 0.260 9 K C -1.060 175.594 176.600 0.090 0.000 1.158 9 K CA 1.174 57.498 56.287 0.062 0.000 1.172 9 K CB -0.760 31.770 32.500 0.051 0.000 0.917 9 K HN 0.051 8.325 8.250 0.039 0.000 0.410 10 D N 2.033 122.507 120.400 0.124 0.000 2.759 10 D HA 0.062 4.836 4.640 0.224 0.000 0.321 10 D C -1.631 174.849 176.300 0.299 0.000 1.267 10 D CA -0.842 53.274 54.000 0.194 0.000 0.933 10 D CB 2.340 43.210 40.800 0.117 0.000 1.431 10 D HN -0.277 8.160 8.370 0.111 0.000 0.504 11 F N 0.025 119.995 119.950 0.033 0.000 2.484 11 F HA 0.099 4.673 4.527 0.079 0.000 0.360 11 F C 0.658 176.491 175.800 0.056 0.000 1.101 11 F CA -0.366 57.670 58.000 0.059 0.000 1.251 11 F CB 0.710 39.748 39.000 0.063 0.000 1.132 11 F HN 0.170 8.735 8.300 0.441 0.000 0.570 12 T N 3.025 117.686 114.554 0.179 0.000 2.856 12 T HA -0.009 4.405 4.350 0.107 0.000 0.306 12 T C 1.338 176.120 174.700 0.137 0.000 1.062 12 T CA -1.186 60.986 62.100 0.120 0.000 1.083 12 T CB 1.661 70.570 68.868 0.068 0.000 0.984 12 T HN -0.042 8.268 8.240 0.117 0.000 0.542 13 K N 3.824 124.275 120.400 0.085 0.000 2.211 13 K HA -0.352 4.028 4.320 0.099 0.000 0.204 13 K C 1.911 178.514 176.600 0.006 0.000 1.047 13 K CA 2.837 59.161 56.287 0.062 0.000 0.935 13 K CB -0.144 32.377 32.500 0.035 0.000 0.728 13 K HN 0.544 8.832 8.250 0.065 0.000 0.452 14 E N -1.296 118.882 120.200 -0.037 0.000 2.047 14 E HA -0.281 3.895 4.350 -0.290 0.000 0.191 14 E C 2.380 178.819 176.600 -0.268 0.000 0.987 14 E CA 3.090 59.373 56.400 -0.195 0.000 0.799 14 E CB -0.732 28.899 29.700 -0.115 0.000 0.752 14 E HN -0.340 8.002 8.360 0.001 0.018 0.449 15 E N -1.286 118.925 120.200 0.019 0.000 2.110 15 E HA -0.209 4.283 4.350 0.237 0.000 0.193 15 E C 2.619 179.445 176.600 0.378 0.000 0.988 15 E CA 2.379 58.918 56.400 0.231 0.000 0.804 15 E CB -0.920 28.881 29.700 0.168 0.000 0.745 15 E HN -0.548 7.850 8.360 0.063 0.000 0.458 16 V N -0.139 119.978 119.914 0.339 0.000 2.626 16 V HA -0.442 3.907 4.120 0.382 0.000 0.252 16 V C 1.623 177.866 176.094 0.248 0.000 1.067 16 V CA 4.032 66.528 62.300 0.327 0.000 1.081 16 V CB -0.663 31.331 31.823 0.284 0.000 0.686 16 V HN -0.025 8.327 8.190 0.269 0.000 0.468 17 N N 0.963 119.692 118.700 0.048 0.000 2.013 17 N HA -0.353 4.442 4.740 0.092 0.000 0.195 17 N C 2.098 177.600 175.510 -0.014 0.000 1.051 17 N CA 3.693 56.715 53.050 -0.047 0.000 0.851 17 N CB -0.091 38.217 38.487 -0.299 0.000 1.044 17 N HN -0.430 7.802 8.380 -0.035 0.128 0.422 18 Y N -1.822 118.461 120.300 -0.028 0.000 2.274 18 Y HA -0.195 3.994 4.550 -0.602 0.000 0.290 18 Y C 2.759 178.489 175.900 -0.283 0.000 1.145 18 Y CA 1.892 59.737 58.100 -0.424 0.000 1.203 18 Y CB -0.772 37.251 38.460 -0.729 0.000 0.984 18 Y HN -0.382 7.522 8.280 -0.627 0.000 0.533 19 L N -0.213 121.164 121.223 0.257 0.000 1.970 19 L HA -0.410 4.140 4.340 0.350 0.000 0.212 19 L C 1.891 178.775 176.870 0.024 0.000 1.071 19 L CA 3.498 58.462 54.840 0.207 0.000 0.751 19 L CB -1.029 41.119 42.059 0.149 0.000 0.889 19 L HN 0.128 8.453 8.230 0.319 0.096 0.432 20 F N -2.667 117.409 119.950 0.210 0.000 2.206 20 F HA -0.328 4.342 4.527 0.238 0.000 0.298 20 F C 2.365 178.255 175.800 0.149 0.000 1.090 20 F CA 4.169 62.282 58.000 0.188 0.000 1.323 20 F CB -0.689 38.405 39.000 0.156 0.000 1.028 20 F HN -0.522 7.923 8.300 0.242 0.000 0.492 21 H N 0.572 119.719 119.070 0.127 0.000 2.319 21 H HA -0.323 4.316 4.556 0.139 0.000 0.297 21 H C 2.615 177.969 175.328 0.043 0.000 1.097 21 H CA 3.332 59.414 56.048 0.055 0.000 1.285 21 H CB -0.008 29.754 29.762 -0.000 0.000 1.368 21 H HN 0.393 8.745 8.280 0.294 0.104 0.495 22 G N -1.428 107.304 108.800 -0.114 0.000 2.484 22 G HA2 -0.298 3.911 3.960 0.414 0.000 0.215 22 G HA3 -0.298 3.648 3.960 -0.023 0.000 0.215 22 G C 1.415 176.385 174.900 0.117 0.000 1.219 22 G CA 1.670 46.810 45.100 0.067 0.000 0.791 22 G HN 0.126 8.092 8.290 -0.348 0.115 0.550 23 V N 3.043 122.976 119.914 0.031 0.000 2.546 23 V HA -0.356 3.861 4.120 -0.186 -0.208 0.254 23 V C 2.577 178.707 176.094 0.060 0.000 1.076 23 V CA 3.312 65.578 62.300 -0.057 0.000 1.087 23 V CB -1.017 30.726 31.823 -0.134 0.000 0.674 23 V HN 0.028 8.234 8.190 0.025 0.000 0.470 24 K N -0.810 119.687 120.400 0.163 0.000 2.211 24 K HA -0.219 4.189 4.320 0.147 0.000 0.203 24 K C 1.379 178.051 176.600 0.121 0.000 1.050 24 K CA 2.820 59.204 56.287 0.161 0.000 0.945 24 K CB -0.430 32.188 32.500 0.197 0.000 0.732 24 K HN -0.153 8.176 8.250 0.209 0.046 0.451 25 T N -2.046 112.588 114.554 0.134 0.000 2.980 25 T HA -0.095 4.296 4.350 0.067 0.000 0.239 25 T C 1.730 176.437 174.700 0.013 0.000 1.011 25 T CA 1.872 64.025 62.100 0.088 0.000 1.171 25 T CB 0.918 69.868 68.868 0.136 0.000 0.873 25 T HN -0.408 7.804 8.240 0.172 0.131 0.431 26 M N -0.925 118.677 119.600 0.002 0.000 2.279 26 M HA -0.239 4.164 4.480 -0.127 0.000 0.264 26 M C 1.176 177.369 176.300 -0.178 0.000 1.062 26 M CA 1.697 56.941 55.300 -0.094 0.000 1.099 26 M CB 0.370 32.939 32.600 -0.051 0.000 1.394 26 M HN 0.148 8.384 8.290 0.070 0.096 0.426 27 G N -1.748 106.974 108.800 -0.130 0.000 2.575 27 G HA2 -0.299 3.642 3.960 -0.118 0.000 0.267 27 G HA3 -0.299 3.599 3.960 -0.105 0.000 0.267 27 G C 0.504 175.200 174.900 -0.339 0.000 1.264 27 G CA 0.379 45.387 45.100 -0.153 0.000 0.935 27 G HN -0.239 7.863 8.290 -0.084 0.137 0.568 28 N N 3.955 122.432 118.700 -0.372 0.000 2.485 28 N HA -0.162 3.721 4.740 -1.428 0.000 0.199 28 N C -0.808 174.009 175.510 -1.156 0.000 1.236 28 N CA 0.194 52.707 53.050 -0.895 0.000 0.852 28 N CB -0.565 37.655 38.487 -0.446 0.000 1.018 28 N HN 0.358 8.638 8.380 -0.167 0.000 0.457 29 H N 1.854 120.449 119.070 -0.791 0.000 3.067 29 H HA -0.017 4.295 4.556 -0.407 0.000 0.265 29 H C -0.209 174.845 175.328 -0.457 0.000 1.234 29 H CA -0.185 55.570 56.048 -0.488 0.000 1.452 29 H CB -1.019 28.603 29.762 -0.233 0.000 1.527 29 H HN -0.522 7.468 8.280 -0.302 0.108 0.486 30 W N 5.661 126.874 121.300 -0.145 0.000 2.480 30 W HA -0.308 4.255 4.660 -0.162 0.000 0.299 30 W C 1.246 177.582 176.519 -0.306 0.000 1.187 30 W CA 3.130 60.357 57.345 -0.198 0.000 1.347 30 W CB 0.158 29.493 29.460 -0.209 0.000 1.121 30 W HN -0.295 7.634 8.180 -0.418 0.000 0.533 31 N N -0.765 117.802 118.700 -0.223 0.000 2.104 31 N HA -0.335 3.916 4.740 -0.814 0.000 0.190 31 N C 2.158 177.105 175.510 -0.938 0.000 1.024 31 N CA 3.743 56.321 53.050 -0.787 0.000 0.853 31 N CB -0.902 37.038 38.487 -0.911 0.000 1.008 31 N HN 0.083 8.381 8.380 -0.137 0.000 0.424 32 S N 1.421 116.942 115.700 -0.298 0.000 2.365 32 S HA -0.304 4.401 4.470 0.393 0.000 0.225 32 S C 2.205 176.892 174.600 0.145 0.000 1.039 32 S CA 3.825 62.085 58.200 0.100 0.000 1.033 32 S CB -0.534 62.772 63.200 0.176 0.000 0.887 32 S HN -0.214 7.985 8.310 -0.185 0.000 0.447 33 I N 2.323 122.977 120.570 0.139 0.000 2.163 33 I HA -0.530 3.956 4.170 0.526 0.000 0.243 33 I C 1.559 177.942 176.117 0.444 0.000 1.085 33 I CA 4.142 65.660 61.300 0.363 0.000 1.347 33 I CB -0.230 37.953 38.000 0.304 0.000 1.044 33 I HN -0.446 7.797 8.210 0.055 0.000 0.408 34 L N -1.539 119.743 121.223 0.099 0.000 2.081 34 L HA -0.432 3.983 4.340 0.125 0.000 0.212 34 L C 1.290 178.313 176.870 0.256 0.000 1.080 34 L CA 3.139 58.000 54.840 0.035 0.000 0.754 34 L CB 0.031 41.887 42.059 -0.340 0.000 0.893 34 L HN -0.188 7.997 8.230 -0.076 0.000 0.433 35 W N -5.710 115.709 121.300 0.197 0.000 2.576 35 W HA -0.016 4.702 4.660 0.096 0.000 0.275 35 W C 1.480 178.027 176.519 0.047 0.000 1.241 35 W CA 0.205 57.613 57.345 0.106 0.000 1.328 35 W CB -0.203 29.292 29.460 0.058 0.000 1.092 35 W HN -0.469 7.694 8.180 -0.015 0.009 0.586 36 S N -2.226 113.626 115.700 0.254 0.000 2.402 36 S HA -0.094 4.300 4.470 -0.126 0.000 0.229 36 S C -0.054 174.292 174.600 -0.424 0.000 1.021 36 S CA 2.362 60.497 58.200 -0.108 0.000 0.974 36 S CB 0.746 63.841 63.200 -0.175 0.000 0.800 36 S HN -0.246 8.077 8.310 0.335 0.187 0.484 37 F N -0.733 119.159 119.950 -0.097 0.000 2.561 37 F HA 0.352 4.555 4.527 -0.539 0.000 0.321 37 F C -2.234 173.231 175.800 -0.558 0.000 1.065 37 F CA -3.043 54.650 58.000 -0.512 0.000 0.934 37 F CB 1.817 40.344 39.000 -0.789 0.000 1.215 37 F HN -0.617 7.921 8.300 0.395 0.000 0.471 38 P HA 0.027 4.377 4.420 -0.118 0.000 0.276 38 P C -2.250 174.839 177.300 -0.351 0.000 1.264 38 P CA -0.043 62.867 63.100 -0.317 0.000 0.769 38 P CB 0.008 31.559 31.700 -0.249 0.000 0.840 39 F N 2.192 122.154 119.950 0.019 0.000 2.611 39 F HA 0.396 5.153 4.527 0.022 -0.217 0.324 39 F C -0.147 175.638 175.800 -0.026 0.000 1.061 39 F CA -2.231 55.770 58.000 0.002 0.000 0.954 39 F CB 3.437 42.427 39.000 -0.017 0.000 1.301 39 F HN -0.403 7.998 8.300 0.168 0.000 0.482 40 Q N 1.511 121.408 119.800 0.162 0.000 2.308 40 Q HA -0.246 4.126 4.340 0.053 0.000 0.313 40 Q C 0.066 176.096 176.000 0.051 0.000 1.075 40 Q CA 0.716 56.549 55.803 0.050 0.000 0.995 40 Q CB 0.468 29.186 28.738 -0.034 0.000 1.107 40 Q HN 0.144 8.709 8.270 0.179 -0.188 0.380 41 K N 3.317 123.746 120.400 0.048 0.000 2.440 41 K HA -0.224 4.133 4.320 0.063 0.000 0.270 41 K C 1.460 178.078 176.600 0.029 0.000 0.980 41 K CA 2.045 58.359 56.287 0.046 0.000 0.953 41 K CB -0.191 32.332 32.500 0.039 0.000 0.925 41 K HN 0.316 8.592 8.250 0.045 0.000 0.497 42 G N 0.329 109.149 108.800 0.033 0.000 2.196 42 G HA2 -0.464 3.513 3.960 0.028 0.000 0.268 42 G HA3 -0.464 3.506 3.960 0.017 0.000 0.268 42 G C 0.055 174.958 174.900 0.005 0.000 0.975 42 G CA 0.163 45.276 45.100 0.021 0.000 0.648 42 G HN 0.364 8.681 8.290 0.046 0.000 0.538 43 R N -0.504 119.992 120.500 -0.006 0.000 2.873 43 R HA -0.282 4.029 4.340 -0.048 0.000 0.267 43 R C 0.568 176.842 176.300 -0.043 0.000 1.009 43 R CA 0.524 56.597 56.100 -0.045 0.000 1.152 43 R CB 0.654 30.897 30.300 -0.095 0.000 1.047 43 R HN -0.470 7.734 8.270 0.010 0.072 0.470 44 R N -1.357 119.099 120.500 -0.073 0.000 2.854 44 R HA 0.208 4.509 4.340 -0.065 0.000 0.271 44 R C 0.602 176.817 176.300 -0.142 0.000 0.996 44 R CA -1.371 54.676 56.100 -0.087 0.000 0.961 44 R CB 2.170 32.422 30.300 -0.080 0.000 1.182 44 R HN 0.012 8.232 8.270 -0.083 0.000 0.479 45 A N 1.652 124.374 122.820 -0.162 0.000 2.019 45 A HA -0.176 4.016 4.320 -0.214 0.000 0.219 45 A C 1.026 178.485 177.584 -0.209 0.000 1.164 45 A CA 2.798 54.724 52.037 -0.186 0.000 0.644 45 A CB -0.424 18.468 19.000 -0.180 0.000 0.805 45 A HN 0.781 8.846 8.150 -0.141 0.000 0.449 46 V N -5.302 114.491 119.914 -0.202 0.000 2.490 46 V HA -0.422 3.500 4.120 -0.330 0.000 0.250 46 V C 0.904 176.842 176.094 -0.260 0.000 1.061 46 V CA 2.905 65.049 62.300 -0.260 0.000 1.064 46 V CB -0.453 31.234 31.823 -0.226 0.000 0.670 46 V HN -0.447 7.624 8.190 -0.160 0.024 0.461 47 D N 0.076 120.382 120.400 -0.156 0.000 2.149 47 D HA -0.243 4.415 4.640 0.030 0.000 0.198 47 D C 2.407 178.692 176.300 -0.026 0.000 0.990 47 D CA 3.939 57.934 54.000 -0.008 0.000 0.839 47 D CB -0.342 40.510 40.800 0.086 0.000 0.948 47 D HN -0.422 7.745 8.370 -0.148 0.114 0.460 48 L N -1.183 119.925 121.223 -0.191 0.000 2.005 48 L HA -0.336 3.967 4.340 -0.062 0.000 0.207 48 L C 1.706 178.035 176.870 -0.902 0.000 1.072 48 L CA 3.104 57.734 54.840 -0.350 0.000 0.744 48 L CB -0.538 41.377 42.059 -0.240 0.000 0.895 48 L HN -0.702 7.258 8.230 -0.239 0.127 0.433 49 A N -1.781 120.203 122.820 -1.393 0.000 1.940 49 A HA -0.424 2.553 4.320 -2.239 0.000 0.219 49 A C 2.076 179.367 177.584 -0.489 0.000 1.176 49 A CA 3.112 54.262 52.037 -1.479 0.000 0.631 49 A CB -1.084 17.168 19.000 -1.245 0.000 0.814 49 A HN -0.438 6.986 8.150 -1.093 0.071 0.446 50 H N -0.669 118.142 119.070 -0.432 0.000 2.372 50 H HA -0.217 4.253 4.556 -0.145 0.000 0.301 50 H C 2.272 177.479 175.328 -0.202 0.000 1.065 50 H CA 3.145 59.061 56.048 -0.220 0.000 1.364 50 H CB 0.824 30.474 29.762 -0.186 0.000 1.406 50 H HN 0.523 8.512 8.280 -0.282 0.121 0.521 51 K N 0.115 120.310 120.400 -0.342 0.000 2.025 51 K HA -0.310 3.710 4.320 -0.500 0.000 0.207 51 K C 1.664 178.029 176.600 -0.393 0.000 1.049 51 K CA 2.143 58.090 56.287 -0.567 0.000 0.933 51 K CB -0.673 31.037 32.500 -1.317 0.000 0.714 51 K HN 0.120 8.060 8.250 -0.333 0.109 0.438 52 Y N 0.221 120.245 120.300 -0.460 0.000 2.114 52 Y HA -0.541 3.828 4.550 -0.303 0.000 0.282 52 Y C 1.572 177.383 175.900 -0.148 0.000 1.165 52 Y CA 4.099 62.019 58.100 -0.300 0.000 1.148 52 Y CB -0.070 38.221 38.460 -0.282 0.000 0.972 52 Y HN 0.156 8.244 8.280 -0.319 0.000 0.504 53 H N -0.475 118.532 119.070 -0.105 0.000 2.265 53 H HA -0.519 3.999 4.556 -0.063 0.000 0.293 53 H C 2.403 177.608 175.328 -0.205 0.000 1.089 53 H CA 4.438 60.409 56.048 -0.129 0.000 1.244 53 H CB 0.259 29.951 29.762 -0.116 0.000 1.355 53 H HN 0.174 8.397 8.280 0.096 0.115 0.485 54 R N -3.142 117.027 120.500 -0.551 0.000 2.120 54 R HA -0.262 3.682 4.340 -0.661 0.000 0.234 54 R C 2.325 178.413 176.300 -0.353 0.000 1.123 54 R CA 1.606 57.399 56.100 -0.511 0.000 0.975 54 R CB -0.428 29.650 30.300 -0.370 0.000 0.866 54 R HN -0.663 7.397 8.270 -0.349 0.000 0.446 55 L N -2.633 118.407 121.223 -0.305 0.000 2.046 55 L HA -0.232 4.027 4.340 -0.135 0.000 0.208 55 L C 2.754 179.496 176.870 -0.214 0.000 1.077 55 L CA 2.921 57.645 54.840 -0.192 0.000 0.747 55 L CB 0.143 42.156 42.059 -0.077 0.000 0.896 55 L HN -0.049 7.779 8.230 -0.331 0.204 0.432 56 I N -5.880 114.490 120.570 -0.332 0.000 3.428 56 I HA -0.216 3.840 4.170 -0.191 0.000 0.286 56 I C 0.928 176.923 176.117 -0.204 0.000 1.287 56 I CA 2.438 63.583 61.300 -0.258 0.000 1.396 56 I CB -0.497 37.325 38.000 -0.297 0.000 1.062 56 I HN 0.335 8.278 8.210 -0.444 0.000 0.471 57 S N 0.332 115.866 115.700 -0.277 0.000 2.603 57 S HA -0.071 4.291 4.470 -0.180 0.000 0.220 57 S C 0.521 175.019 174.600 -0.170 0.000 0.967 57 S CA 0.608 58.664 58.200 -0.241 0.000 0.920 57 S CB 0.340 63.319 63.200 -0.368 0.000 0.773 57 S HN -0.080 7.873 8.310 -0.367 0.137 0.529 58 G N 1.897 110.605 108.800 -0.154 0.000 2.692 58 G HA2 -0.326 3.571 3.960 -0.104 0.000 0.248 58 G HA3 -0.326 3.576 3.960 -0.095 0.000 0.248 58 G C -2.686 172.155 174.900 -0.099 0.000 1.340 58 G CA -0.798 44.236 45.100 -0.111 0.000 0.896 58 G HN -0.592 7.407 8.290 -0.175 0.186 0.570 59 P HA 0.176 4.556 4.420 -0.067 0.000 0.281 59 P C -1.029 176.236 177.300 -0.058 0.000 1.249 59 P CA -0.239 62.823 63.100 -0.064 0.000 0.810 59 P CB 0.428 32.097 31.700 -0.052 0.000 1.008 60 S N -0.002 115.666 115.700 -0.052 0.000 3.722 60 S HA -0.293 4.152 4.470 -0.042 0.000 0.687 60 S C -1.139 173.431 174.600 -0.050 0.000 1.930 60 S CA 0.069 58.242 58.200 -0.045 0.000 2.028 60 S CB 0.281 63.459 63.200 -0.036 0.000 0.336 60 S HN -0.017 8.262 8.310 -0.052 0.000 1.368 61 S N 0.611 116.287 115.700 -0.041 0.000 3.386 61 S HA -0.227 4.225 4.470 -0.031 0.000 0.403 61 S C -1.156 173.415 174.600 -0.049 0.000 0.893 61 S CA 0.847 59.024 58.200 -0.039 0.000 1.336 61 S CB -0.341 62.837 63.200 -0.036 0.000 0.925 61 S HN 0.163 8.452 8.310 -0.034 0.000 0.589 62 G N 0.000 108.773 108.800 -0.045 0.000 0.000 62 G HA2 0.000 nan 3.960 nan 0.000 0.000 62 G HA3 0.000 3.921 3.960 -0.066 0.000 0.000 62 G CA 0.000 45.071 45.100 -0.048 0.000 0.000 62 G HN 0.000 8.268 8.290 -0.037 0.000 0.000