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 1x4i_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGYCI CNQVSYGEMV GCDNQDCPIE WFHYGCVGLT EAPKGKWYCP DATA SEQUENCE QCTAAMKRRG SRHKSGPSSG 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 0.000 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 1 G C 0.000 174.901 174.900 0.001 0.000 0.000 1 G CA 0.000 45.100 45.100 0.000 0.000 0.000 2 S N 2.871 118.572 115.700 0.001 0.000 2.448 2 S HA 0.544 5.016 4.470 0.003 0.000 0.320 2 S C -0.625 173.976 174.600 0.002 0.000 1.071 2 S CA 0.077 58.279 58.200 0.003 0.000 1.113 2 S CB 1.106 64.309 63.200 0.005 0.000 0.972 2 S HN 0.113 8.424 8.310 0.001 0.000 0.465 3 S N 3.296 118.997 115.700 0.003 0.000 2.634 3 S HA 0.198 4.669 4.470 0.002 0.000 0.296 3 S C 0.872 175.476 174.600 0.006 0.000 1.104 3 S CA -0.337 57.865 58.200 0.003 0.000 0.920 3 S CB 1.243 64.443 63.200 0.001 0.000 1.111 3 S HN 0.025 8.337 8.310 0.003 0.000 0.493 4 G N 0.856 109.660 108.800 0.008 0.000 3.435 4 G HA2 -0.186 3.778 3.960 0.008 0.000 0.197 4 G HA3 -0.186 3.779 3.960 0.010 0.000 0.197 4 G C -1.137 173.776 174.900 0.021 0.000 1.497 4 G CA -0.237 44.869 45.100 0.011 0.000 1.043 4 G HN 0.179 8.473 8.290 0.007 0.000 0.466 5 S N 0.249 115.966 115.700 0.028 0.000 2.585 5 S HA 0.180 4.685 4.470 0.058 0.000 0.277 5 S C 0.198 174.826 174.600 0.047 0.000 1.241 5 S CA -0.828 57.402 58.200 0.050 0.000 1.041 5 S CB 1.766 65.003 63.200 0.061 0.000 0.987 5 S HN -0.376 7.947 8.310 0.022 0.000 0.512 6 S N 2.154 117.907 115.700 0.089 0.000 2.562 6 S HA -0.060 4.417 4.470 0.012 0.000 0.221 6 S C -0.310 174.261 174.600 -0.048 0.000 0.975 6 S CA -0.027 58.213 58.200 0.067 0.000 0.918 6 S CB -0.042 63.317 63.200 0.264 0.000 0.772 6 S HN 0.243 8.628 8.310 0.125 0.000 0.531 7 G N -0.580 108.242 108.800 0.036 0.000 2.345 7 G HA2 -0.208 3.882 3.960 0.051 0.000 0.205 7 G HA3 -0.208 3.718 3.960 -0.056 0.000 0.205 7 G C -0.751 174.060 174.900 -0.148 0.000 0.534 7 G CA 0.601 45.690 45.100 -0.018 0.000 0.968 7 G HN -0.280 8.007 8.290 0.094 0.060 0.330 8 Y N 4.897 125.155 120.300 -0.070 0.000 3.059 8 Y HA 0.051 4.544 4.550 -0.094 0.000 0.212 8 Y C 0.318 176.065 175.900 -0.254 0.000 0.947 8 Y CA 1.704 59.729 58.100 -0.125 0.000 1.571 8 Y CB 2.456 40.849 38.460 -0.111 0.000 1.432 8 Y HN 0.073 8.333 8.280 0.164 0.118 0.450 9 C N -0.279 118.924 119.300 -0.163 0.000 2.796 9 C HA -0.090 4.128 4.460 -0.667 -0.158 0.394 9 C C 2.390 177.236 174.990 -0.240 0.000 1.276 9 C CA -0.121 58.637 59.018 -0.433 0.000 2.038 9 C CB 1.012 28.264 27.740 -0.815 0.000 2.709 9 C HN -0.598 7.589 8.230 -0.071 0.000 0.709 10 I N -1.234 119.248 120.570 -0.146 0.000 2.399 10 I HA -0.312 3.869 4.170 0.019 0.000 0.254 10 I C 0.398 176.536 176.117 0.034 0.000 1.146 10 I CA 2.203 63.522 61.300 0.033 0.000 1.412 10 I CB -0.903 37.215 38.000 0.196 0.000 1.076 10 I HN 0.289 8.413 8.210 -0.143 0.000 0.432 11 C N -3.492 115.826 119.300 0.030 0.000 2.546 11 C HA 0.109 4.616 4.460 0.078 0.000 0.275 11 C C 0.413 175.442 174.990 0.065 0.000 1.393 11 C CA -1.393 57.670 59.018 0.074 0.000 1.703 11 C CB -1.149 26.673 27.740 0.137 0.000 1.710 11 C HN -0.421 7.769 8.230 -0.014 0.031 0.581 12 N N -0.564 118.151 118.700 0.025 0.000 2.740 12 N HA -0.404 4.372 4.740 -0.009 -0.041 0.248 12 N C -1.639 173.913 175.510 0.070 0.000 1.062 12 N CA 1.618 54.682 53.050 0.024 0.000 0.704 12 N CB -1.160 37.340 38.487 0.022 0.000 0.968 12 N HN 0.204 8.354 8.380 -0.008 0.225 0.547 13 Q N -4.552 115.317 119.800 0.114 0.000 2.416 13 Q HA 0.263 4.705 4.340 0.170 0.000 0.279 13 Q C -0.404 175.749 176.000 0.255 0.000 1.101 13 Q CA -1.724 54.206 55.803 0.213 0.000 0.830 13 Q CB 3.731 32.681 28.738 0.353 0.000 1.402 13 Q HN -0.329 7.983 8.270 0.070 0.000 0.445 14 V N -2.314 117.769 119.914 0.282 0.000 3.332 14 V HA -0.154 4.132 4.120 0.276 0.000 0.305 14 V C -0.205 176.055 176.094 0.278 0.000 1.114 14 V CA -0.438 62.023 62.300 0.268 0.000 1.194 14 V CB 0.668 32.613 31.823 0.203 0.000 1.027 14 V HN 0.082 8.425 8.190 0.255 0.000 0.492 15 S N 3.703 119.432 115.700 0.048 0.000 3.036 15 S HA 0.127 4.615 4.470 0.029 0.000 0.301 15 S C -0.936 173.627 174.600 -0.061 0.000 1.205 15 S CA 0.701 58.831 58.200 -0.118 0.000 0.999 15 S CB -0.840 61.997 63.200 -0.604 0.000 1.337 15 S HN 0.142 8.435 8.310 -0.028 0.000 0.515 16 Y N 2.964 123.252 120.300 -0.019 0.000 2.686 16 Y HA 0.173 4.647 4.550 -0.127 0.000 0.330 16 Y C -1.160 174.661 175.900 -0.132 0.000 1.082 16 Y CA -1.871 56.164 58.100 -0.108 0.000 1.158 16 Y CB 0.605 38.994 38.460 -0.119 0.000 1.333 16 Y HN -0.429 7.733 8.280 -0.197 0.000 0.519 17 G N -0.950 107.911 108.800 0.101 0.000 2.914 17 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.254 17 G HA3 -0.343 3.574 3.960 -0.072 0.000 0.254 17 G C -1.044 173.744 174.900 -0.187 0.000 1.449 17 G CA -0.548 44.523 45.100 -0.048 0.000 0.925 17 G HN -0.013 8.421 8.290 0.239 0.000 0.555 18 E N 0.702 120.730 120.200 -0.287 0.000 2.491 18 E HA -0.235 3.923 4.350 -0.319 0.000 0.250 18 E C -0.737 175.569 176.600 -0.489 0.000 1.061 18 E CA 1.156 57.262 56.400 -0.491 0.000 0.942 18 E CB 0.115 29.304 29.700 -0.852 0.000 0.957 18 E HN 0.055 8.259 8.360 -0.259 0.000 0.480 19 M N 2.610 122.142 119.600 -0.113 0.000 2.528 19 M HA 0.450 5.211 4.480 0.268 -0.120 0.321 19 M C -0.401 176.103 176.300 0.339 0.000 1.153 19 M CA -1.177 54.259 55.300 0.227 0.000 0.951 19 M CB 3.756 36.589 32.600 0.388 0.000 1.705 19 M HN -0.019 8.238 8.290 -0.054 0.000 0.451 20 V N 2.787 122.859 119.914 0.265 0.000 2.334 20 V HA 0.356 4.478 4.120 0.003 0.000 0.281 20 V C -1.561 174.435 176.094 -0.163 0.000 1.016 20 V CA -2.190 60.072 62.300 -0.063 0.000 0.832 20 V CB 1.974 33.427 31.823 -0.616 0.000 0.999 20 V HN 0.259 8.606 8.190 0.261 0.000 0.439 21 G N 6.846 115.394 108.800 -0.420 0.000 2.354 21 G HA2 -0.144 3.425 3.960 -0.854 0.000 0.266 21 G HA3 -0.144 3.190 3.960 -1.043 0.000 0.266 21 G C -1.197 173.576 174.900 -0.211 0.000 1.242 21 G CA -0.359 44.327 45.100 -0.690 0.000 0.923 21 G HN 0.067 8.120 8.290 -0.395 0.000 0.476 22 C N 6.934 126.239 119.300 0.008 0.000 2.538 22 C HA -0.304 4.265 4.460 0.181 0.000 0.408 22 C C 0.926 175.843 174.990 -0.122 0.000 1.421 22 C CA 0.804 59.859 59.018 0.061 0.000 1.642 22 C CB -0.541 27.273 27.740 0.122 0.000 2.553 22 C HN 0.397 8.545 8.230 0.054 0.115 0.604 23 D N 7.013 127.233 120.400 -0.301 0.000 2.190 23 D HA -0.350 4.147 4.640 -0.238 0.000 0.200 23 D C -0.095 176.139 176.300 -0.110 0.000 0.992 23 D CA 2.728 56.524 54.000 -0.339 0.000 0.854 23 D CB 0.338 40.633 40.800 -0.842 0.000 0.936 23 D HN -0.141 7.965 8.370 -0.439 0.000 0.462 24 N N -0.156 118.537 118.700 -0.011 0.000 2.402 24 N HA -0.051 4.742 4.740 0.088 0.000 0.259 24 N C 1.090 176.623 175.510 0.039 0.000 1.167 24 N CA -0.097 52.997 53.050 0.074 0.000 0.949 24 N CB -0.081 38.481 38.487 0.125 0.000 1.212 24 N HN -0.748 7.585 8.380 -0.044 0.021 0.493 25 Q N 5.369 125.185 119.800 0.027 0.000 2.234 25 Q HA -0.223 4.269 4.340 0.015 -0.144 0.206 25 Q C 0.397 176.428 176.000 0.052 0.000 0.980 25 Q CA 2.326 58.147 55.803 0.030 0.000 0.869 25 Q CB -0.339 28.416 28.738 0.028 0.000 0.912 25 Q HN 0.300 8.586 8.270 0.027 0.000 0.436 26 D N -2.872 117.559 120.400 0.052 0.000 2.263 26 D HA -0.108 4.563 4.640 0.052 0.000 0.208 26 D C 0.129 176.471 176.300 0.070 0.000 0.971 26 D CA 0.885 54.918 54.000 0.054 0.000 0.867 26 D CB 0.006 40.832 40.800 0.043 0.000 0.929 26 D HN -0.198 8.171 8.370 0.049 0.031 0.492 27 C N 1.521 120.872 119.300 0.086 0.000 2.465 27 C HA -0.156 4.372 4.460 0.114 0.000 0.402 27 C C -0.485 174.582 174.990 0.130 0.000 1.448 27 C CA -0.605 58.487 59.018 0.123 0.000 1.589 27 C CB -0.334 27.509 27.740 0.170 0.000 2.535 27 C HN -0.248 7.851 8.230 0.077 0.177 0.600 28 P HA -0.019 4.447 4.420 0.077 0.000 0.226 28 P C -1.108 176.252 177.300 0.099 0.000 1.153 28 P CA 1.382 64.536 63.100 0.090 0.000 0.777 28 P CB 0.498 32.235 31.700 0.062 0.000 0.794 29 I N -5.206 115.447 120.570 0.139 0.000 3.136 29 I HA 0.088 4.326 4.170 0.113 0.000 0.262 29 I C -0.205 176.062 176.117 0.249 0.000 1.132 29 I CA -0.280 61.076 61.300 0.093 0.000 1.450 29 I CB 1.753 39.569 38.000 -0.306 0.000 1.315 29 I HN -0.909 7.373 8.210 0.196 0.046 0.460 30 E N -1.493 118.866 120.200 0.265 0.000 2.660 30 E HA -0.359 4.141 4.350 0.164 -0.052 0.260 30 E C -2.050 174.365 176.600 -0.309 0.000 1.122 30 E CA 1.156 57.597 56.400 0.068 0.000 0.755 30 E CB -0.630 29.052 29.700 -0.030 0.000 1.345 30 E HN -0.445 8.146 8.360 0.386 0.000 0.421 31 W N -4.622 116.763 121.300 0.142 0.000 3.261 31 W HA 0.073 4.832 4.660 0.165 0.000 0.321 31 W C -2.479 173.892 176.519 -0.247 0.000 1.076 31 W CA -1.118 56.242 57.345 0.025 0.000 1.261 31 W CB 1.614 31.015 29.460 -0.097 0.000 1.166 31 W HN -0.611 7.545 8.180 0.031 0.042 0.395 32 F N -0.030 120.028 119.950 0.181 0.000 2.551 32 F HA 0.341 4.830 4.527 -0.064 0.000 0.316 32 F C -0.929 174.907 175.800 0.061 0.000 1.089 32 F CA -1.834 56.201 58.000 0.058 0.000 0.915 32 F CB 3.622 42.732 39.000 0.184 0.000 1.186 32 F HN -0.080 8.553 8.300 0.555 0.000 0.456 33 H N 1.572 120.766 119.070 0.206 0.000 2.771 33 H HA 0.062 4.652 4.556 0.056 0.000 0.364 33 H C 1.370 176.823 175.328 0.208 0.000 1.133 33 H CA 0.194 56.305 56.048 0.105 0.000 1.423 33 H CB 1.130 30.873 29.762 -0.031 0.000 1.425 33 H HN -0.046 8.125 8.280 -0.181 0.000 0.606 34 Y N 3.395 123.724 120.300 0.048 0.000 2.263 34 Y HA -0.172 4.316 4.550 -0.103 0.000 0.292 34 Y C 2.081 177.996 175.900 0.025 0.000 1.130 34 Y CA 3.257 61.339 58.100 -0.030 0.000 1.179 34 Y CB -0.485 37.939 38.460 -0.060 0.000 0.998 34 Y HN -0.232 8.279 8.280 0.386 0.000 0.532 35 G N -1.862 107.069 108.800 0.219 0.000 2.464 35 G HA2 -0.257 3.780 3.960 0.128 0.000 0.217 35 G HA3 -0.257 3.782 3.960 0.133 0.000 0.217 35 G C 0.754 175.748 174.900 0.157 0.000 1.138 35 G CA 1.011 46.203 45.100 0.153 0.000 0.793 35 G HN 0.410 8.833 8.290 0.222 0.000 0.539 36 C N -0.938 118.487 119.300 0.208 0.000 2.475 36 C HA -0.062 4.504 4.460 0.176 0.000 0.279 36 C C 1.373 176.475 174.990 0.186 0.000 1.322 36 C CA 1.363 60.504 59.018 0.204 0.000 1.734 36 C CB -0.758 27.127 27.740 0.243 0.000 2.005 36 C HN -0.140 8.125 8.230 0.259 0.121 0.495 37 V N -4.211 115.818 119.914 0.192 0.000 3.174 37 V HA 0.202 4.443 4.120 0.202 0.000 0.254 37 V C 0.415 176.589 176.094 0.133 0.000 1.120 37 V CA 0.217 62.636 62.300 0.198 0.000 1.114 37 V CB 0.945 32.949 31.823 0.300 0.000 0.756 37 V HN -0.642 7.664 8.190 0.194 0.000 0.467 38 G N 0.836 109.684 108.800 0.080 0.000 2.756 38 G HA2 -0.279 3.718 3.960 0.056 0.000 0.272 38 G HA3 -0.279 3.719 3.960 0.063 0.000 0.272 38 G C -0.888 174.000 174.900 -0.020 0.000 1.128 38 G CA -0.274 44.855 45.100 0.049 0.000 1.145 38 G HN -0.225 8.019 8.290 0.090 0.100 0.545 39 L N 1.434 122.591 121.223 -0.109 0.000 2.488 39 L HA 0.397 4.629 4.340 -0.180 0.000 0.250 39 L C 0.059 176.869 176.870 -0.101 0.000 1.280 39 L CA -1.490 53.187 54.840 -0.271 0.000 0.929 39 L CB 0.378 41.934 42.059 -0.840 0.000 1.200 39 L HN 0.196 8.287 8.230 -0.047 0.112 0.495 40 T N -1.497 113.053 114.554 -0.006 0.000 2.792 40 T HA -0.300 4.100 4.350 0.084 0.000 0.268 40 T C 0.122 174.880 174.700 0.097 0.000 1.059 40 T CA 2.245 64.379 62.100 0.056 0.000 1.136 40 T CB 0.355 69.244 68.868 0.034 0.000 0.846 40 T HN 0.084 8.315 8.240 -0.015 0.000 0.489 41 E N -2.272 117.958 120.200 0.051 0.000 2.407 41 E HA 0.016 4.502 4.350 0.227 0.000 0.279 41 E C -1.338 175.271 176.600 0.015 0.000 1.012 41 E CA -1.752 54.710 56.400 0.103 0.000 0.800 41 E CB 1.683 31.418 29.700 0.059 0.000 1.276 41 E HN -0.681 7.613 8.360 -0.037 0.043 0.452 42 A N 0.732 123.630 122.820 0.130 0.000 2.598 42 A HA -0.108 4.171 4.320 -0.069 0.000 0.239 42 A C -1.448 176.097 177.584 -0.066 0.000 1.032 42 A CA -0.393 51.658 52.037 0.023 0.000 0.760 42 A CB -0.544 18.509 19.000 0.090 0.000 0.946 42 A HN 0.464 8.744 8.150 0.217 0.000 0.512 43 P HA 0.048 4.444 4.420 -0.039 0.000 0.271 43 P C -0.424 176.873 177.300 -0.005 0.000 1.233 43 P CA -0.324 62.744 63.100 -0.054 0.000 0.764 43 P CB 0.654 32.343 31.700 -0.017 0.000 0.825 44 K N 5.053 125.458 120.400 0.008 0.000 2.020 44 K HA -0.173 4.154 4.320 0.010 0.000 0.212 44 K C 1.360 177.972 176.600 0.021 0.000 1.050 44 K CA 1.748 58.044 56.287 0.014 0.000 0.929 44 K CB -0.131 32.379 32.500 0.015 0.000 0.714 44 K HN 0.357 8.612 8.250 0.008 0.000 0.443 45 G N -1.446 107.374 108.800 0.034 0.000 2.714 45 G HA2 0.119 4.097 3.960 0.031 0.000 0.197 45 G HA3 0.119 4.107 3.960 0.046 0.000 0.197 45 G C -1.106 173.824 174.900 0.051 0.000 1.449 45 G CA -0.721 44.403 45.100 0.040 0.000 1.065 45 G HN -0.477 7.836 8.290 0.038 0.000 0.575 46 K N 0.298 120.738 120.400 0.066 0.000 2.234 46 K HA 0.061 4.376 4.320 -0.009 0.000 0.282 46 K C -0.851 175.801 176.600 0.088 0.000 1.039 46 K CA -0.486 55.828 56.287 0.046 0.000 0.928 46 K CB 0.239 32.806 32.500 0.112 0.000 1.039 46 K HN 0.044 8.338 8.250 0.075 0.000 0.470 47 W N 5.161 126.318 121.300 -0.239 0.000 2.532 47 W HA 0.172 4.794 4.660 -0.063 0.000 0.321 47 W C -2.126 174.158 176.519 -0.392 0.000 1.037 47 W CA -0.668 56.554 57.345 -0.205 0.000 1.220 47 W CB 2.012 31.350 29.460 -0.203 0.000 1.361 47 W HN 0.196 8.368 8.180 -0.013 0.000 0.468 48 Y N 6.409 126.123 120.300 -0.977 0.000 2.331 48 Y HA 0.262 4.407 4.550 -0.675 0.000 0.334 48 Y C 0.029 174.947 175.900 -1.637 0.000 0.960 48 Y CA -1.912 55.602 58.100 -0.976 0.000 1.130 48 Y CB 1.398 39.546 38.460 -0.521 0.000 1.164 48 Y HN 0.065 7.861 8.280 -0.808 0.000 0.458 49 C N 3.468 121.858 119.300 -1.516 0.000 2.745 49 C HA -0.121 3.290 4.460 -1.748 0.000 0.402 49 C C 0.107 174.645 174.990 -0.754 0.000 1.261 49 C CA -2.119 56.075 59.018 -1.374 0.000 1.908 49 C CB -0.314 26.585 27.740 -1.401 0.000 2.707 49 C HN 0.632 8.238 8.230 -1.040 0.000 0.672 50 P HA -0.203 4.059 4.420 -0.262 0.000 0.230 50 P C 0.893 178.094 177.300 -0.164 0.000 1.158 50 P CA 1.920 64.865 63.100 -0.259 0.000 0.769 50 P CB 0.177 31.803 31.700 -0.124 0.000 0.807 51 Q N -1.979 117.725 119.800 -0.160 0.000 2.269 51 Q HA -0.086 4.249 4.340 -0.008 0.000 0.201 51 Q C 1.797 177.764 176.000 -0.054 0.000 0.946 51 Q CA 2.553 58.336 55.803 -0.033 0.000 0.877 51 Q CB -0.059 28.739 28.738 0.101 0.000 0.963 51 Q HN -0.137 7.893 8.270 -0.288 0.068 0.472 52 C N 0.380 119.612 119.300 -0.113 0.000 2.602 52 C HA -0.002 4.427 4.460 -0.051 0.000 0.282 52 C C 1.621 176.532 174.990 -0.132 0.000 1.313 52 C CA 3.201 62.164 59.018 -0.092 0.000 1.699 52 C CB -0.523 27.177 27.740 -0.067 0.000 2.124 52 C HN -0.418 7.595 8.230 -0.194 0.100 0.509 53 T N 1.818 116.258 114.554 -0.190 0.000 2.751 53 T HA -0.513 3.697 4.350 -0.233 0.000 0.268 53 T C 1.422 176.038 174.700 -0.141 0.000 1.045 53 T CA 5.675 67.654 62.100 -0.201 0.000 1.142 53 T CB -0.388 68.343 68.868 -0.229 0.000 0.851 53 T HN -0.145 7.958 8.240 -0.228 0.000 0.474 54 A N -0.741 122.012 122.820 -0.112 0.000 1.929 54 A HA -0.099 4.177 4.320 -0.074 0.000 0.216 54 A C 1.406 178.954 177.584 -0.061 0.000 1.176 54 A CA 2.553 54.544 52.037 -0.075 0.000 0.628 54 A CB -0.922 18.045 19.000 -0.055 0.000 0.816 54 A HN -0.428 7.619 8.150 -0.121 0.030 0.444 55 A N -0.958 121.826 122.820 -0.060 0.000 1.898 55 A HA -0.159 4.141 4.320 -0.033 0.000 0.214 55 A C 2.102 179.652 177.584 -0.056 0.000 1.183 55 A CA 2.693 54.703 52.037 -0.045 0.000 0.622 55 A CB -0.601 18.380 19.000 -0.032 0.000 0.824 55 A HN -0.101 7.900 8.150 -0.068 0.109 0.444 56 M N -2.158 117.391 119.600 -0.085 0.000 2.159 56 M HA -0.479 3.951 4.480 -0.084 0.000 0.263 56 M C 2.288 178.535 176.300 -0.089 0.000 1.063 56 M CA 3.998 59.238 55.300 -0.101 0.000 1.110 56 M CB -0.173 32.330 32.600 -0.161 0.000 1.374 56 M HN 0.405 8.528 8.290 -0.098 0.108 0.411 57 K N -1.177 119.170 120.400 -0.088 0.000 2.057 57 K HA -0.376 3.898 4.320 -0.076 0.000 0.207 57 K C 2.357 178.932 176.600 -0.041 0.000 1.049 57 K CA 3.153 59.398 56.287 -0.070 0.000 0.931 57 K CB -0.346 32.112 32.500 -0.070 0.000 0.714 57 K HN -0.401 7.777 8.250 -0.097 0.014 0.440 58 R N -2.671 117.809 120.500 -0.034 0.000 2.075 58 R HA -0.313 4.019 4.340 -0.013 0.000 0.232 58 R C 2.695 178.997 176.300 0.003 0.000 1.126 58 R CA 3.051 59.142 56.100 -0.015 0.000 0.963 58 R CB -0.040 30.252 30.300 -0.015 0.000 0.858 58 R HN -0.835 7.409 8.270 -0.042 0.000 0.435 59 R N -2.761 117.735 120.500 -0.008 0.000 2.120 59 R HA -0.260 4.097 4.340 0.029 0.000 0.234 59 R C 1.971 178.280 176.300 0.015 0.000 1.123 59 R CA 2.452 58.554 56.100 0.004 0.000 0.975 59 R CB -0.340 29.945 30.300 -0.025 0.000 0.866 59 R HN -0.527 7.728 8.270 -0.025 0.000 0.446 60 G N -1.298 107.498 108.800 -0.008 0.000 2.630 60 G HA2 -0.073 3.864 3.960 -0.039 0.000 0.195 60 G HA3 -0.073 3.871 3.960 -0.026 0.000 0.195 60 G C -1.196 173.751 174.900 0.078 0.000 1.493 60 G CA 0.067 45.164 45.100 -0.006 0.000 0.890 60 G HN -0.167 7.992 8.290 -0.025 0.116 0.475 61 S N 0.459 116.190 115.700 0.052 0.000 2.562 61 S HA -0.314 4.229 4.470 0.121 0.000 0.281 61 S C -0.102 174.529 174.600 0.052 0.000 1.333 61 S CA 0.419 58.660 58.200 0.069 0.000 1.052 61 S CB 0.536 63.747 63.200 0.018 0.000 0.884 61 S HN -0.200 8.117 8.310 0.012 0.000 0.506 62 R N 0.552 121.057 120.500 0.009 0.000 3.418 62 R HA -0.349 3.901 4.340 -0.151 0.000 0.274 62 R C -1.059 175.195 176.300 -0.077 0.000 1.108 62 R CA 0.688 56.740 56.100 -0.079 0.000 0.741 62 R CB -1.197 29.076 30.300 -0.044 0.000 1.223 62 R HN 0.670 8.950 8.270 0.016 0.000 0.434 63 H N -2.360 116.697 119.070 -0.022 0.000 3.356 63 H HA 0.147 4.689 4.556 -0.023 0.000 0.260 63 H C -0.429 174.888 175.328 -0.018 0.000 1.570 63 H CA -0.939 55.096 56.048 -0.022 0.000 1.547 63 H CB -1.685 28.064 29.762 -0.023 0.000 1.774 63 H HN -0.073 8.129 8.280 -0.129 0.000 0.542 64 K N 5.961 126.329 120.400 -0.053 0.000 2.621 64 K HA 0.198 4.488 4.320 -0.049 0.000 0.233 64 K C -0.813 175.778 176.600 -0.015 0.000 0.972 64 K CA -0.026 56.226 56.287 -0.057 0.000 0.988 64 K CB 0.934 33.377 32.500 -0.095 0.000 1.187 64 K HN -0.231 7.975 8.250 -0.027 0.027 0.471 65 S N 5.217 120.921 115.700 0.007 0.000 2.269 65 S HA 0.171 4.641 4.470 -0.000 0.000 0.194 65 S C 0.140 174.743 174.600 0.005 0.000 1.547 65 S CA -0.700 57.503 58.200 0.006 0.000 1.186 65 S CB -0.051 63.158 63.200 0.014 0.000 1.069 65 S HN 0.316 8.638 8.310 0.021 0.000 0.473 66 G N 3.586 112.385 108.800 -0.002 0.000 2.702 66 G HA2 0.405 4.366 3.960 0.002 0.000 0.254 66 G HA3 0.405 4.363 3.960 -0.005 0.000 0.254 66 G C -2.175 172.724 174.900 -0.002 0.000 1.380 66 G CA -1.310 43.789 45.100 -0.002 0.000 1.042 66 G HN -0.074 8.212 8.290 -0.007 0.000 0.557 67 P HA 0.094 4.513 4.420 -0.001 0.000 0.271 67 P C -0.937 176.361 177.300 -0.003 0.000 1.216 67 P CA -0.292 62.807 63.100 -0.002 0.000 0.771 67 P CB 0.778 32.477 31.700 -0.002 0.000 0.864 68 S N 3.194 118.892 115.700 -0.002 0.000 2.409 68 S HA 0.235 4.702 4.470 -0.004 0.000 0.308 68 S C -0.463 174.135 174.600 -0.002 0.000 1.080 68 S CA 0.079 58.278 58.200 -0.003 0.000 1.081 68 S CB 0.180 63.378 63.200 -0.002 0.000 1.009 68 S HN 0.151 8.460 8.310 -0.001 0.000 0.502 69 S N 3.612 119.310 115.700 -0.003 0.000 2.546 69 S HA 0.284 4.753 4.470 -0.002 0.000 0.272 69 S C -0.754 173.843 174.600 -0.004 0.000 1.140 69 S CA 0.037 58.235 58.200 -0.003 0.000 0.920 69 S CB 1.750 64.948 63.200 -0.003 0.000 1.083 69 S HN 0.214 8.522 8.310 -0.004 0.000 0.476 70 G N 0.000 108.798 108.800 -0.003 0.000 5.446 70 G HA2 0.000 nan 3.960 nan 0.000 0.244 70 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 70 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 70 G HN 0.000 8.288 8.290 -0.003 0.000 0.925