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 1kde_1_A DATA FIRST_RESID 1 DATA SEQUENCE NQASVVANQL IPINTALTLV MMRSEVVTPV GIPAEDIPRL VSMQVNRAVP DATA SEQUENCE LGTTLMPDMV KGYAA 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 N HA 0.000 4.741 4.740 0.002 0.000 0.220 1 N C 0.000 175.511 175.510 0.002 0.000 1.280 1 N CA 0.000 53.051 53.050 0.002 0.000 0.885 1 N CB 0.000 38.487 38.487 0.001 0.000 1.341 2 Q N 2.458 122.260 119.800 0.003 0.000 2.297 2 Q HA 0.101 4.444 4.340 0.004 0.000 0.267 2 Q C -1.317 174.684 176.000 0.002 0.000 1.006 2 Q CA -0.253 55.552 55.803 0.003 0.000 0.896 2 Q CB 0.585 29.326 28.738 0.005 0.000 1.186 2 Q HN 0.165 8.437 8.270 0.003 0.000 0.392 3 A N 4.271 127.092 122.820 0.001 0.000 2.295 3 A HA 0.468 4.786 4.320 -0.003 0.000 0.318 3 A C -1.228 176.353 177.584 -0.004 0.000 1.134 3 A CA -0.951 51.085 52.037 -0.002 0.000 0.827 3 A CB 1.809 20.807 19.000 -0.002 0.000 1.136 3 A HN 0.313 8.465 8.150 0.003 0.000 0.493 4 S N -2.365 113.330 115.700 -0.009 0.000 2.811 4 S HA 0.836 5.437 4.470 -0.014 -0.140 0.311 4 S C -1.206 173.380 174.600 -0.024 0.000 1.152 4 S CA -1.155 57.035 58.200 -0.016 0.000 0.864 4 S CB 3.865 67.055 63.200 -0.016 0.000 1.226 4 S HN -0.198 8.106 8.310 -0.009 0.000 0.541 5 V N 0.464 120.354 119.914 -0.039 0.000 2.644 5 V HA 0.536 4.833 4.120 -0.038 -0.200 0.295 5 V C -0.153 175.917 176.094 -0.041 0.000 1.053 5 V CA -1.350 60.922 62.300 -0.047 0.000 0.987 5 V CB 0.470 32.248 31.823 -0.076 0.000 1.006 5 V HN -0.148 8.015 8.190 -0.045 0.000 0.472 6 V N 4.464 124.357 119.914 -0.035 0.000 2.971 6 V HA 0.279 4.596 4.120 -0.031 -0.215 0.309 6 V C -1.563 174.514 176.094 -0.028 0.000 1.130 6 V CA -2.013 60.270 62.300 -0.029 0.000 0.964 6 V CB 4.922 36.732 31.823 -0.021 0.000 1.029 6 V HN -0.412 7.757 8.190 -0.034 0.000 0.427 7 A N 2.675 125.480 122.820 -0.025 0.000 2.445 7 A HA 0.234 4.731 4.320 -0.025 -0.192 0.242 7 A C -0.249 177.325 177.584 -0.017 0.000 1.075 7 A CA -0.248 51.776 52.037 -0.022 0.000 0.777 7 A CB 0.923 19.911 19.000 -0.020 0.000 1.013 7 A HN -0.101 8.113 8.150 -0.024 -0.079 0.493 8 N N 1.206 119.897 118.700 -0.016 0.000 2.332 8 N HA 0.101 4.834 4.740 -0.012 0.000 0.190 8 N C -1.192 174.312 175.510 -0.010 0.000 1.117 8 N CA 0.646 53.688 53.050 -0.012 0.000 0.883 8 N CB 2.051 40.531 38.487 -0.012 0.000 1.089 8 N HN 0.216 8.586 8.380 -0.017 0.000 0.480 9 Q N -3.866 115.928 119.800 -0.011 0.000 2.693 9 Q HA 0.156 4.491 4.340 -0.008 0.000 0.306 9 Q C -1.934 174.061 176.000 -0.009 0.000 0.969 9 Q CA -1.736 54.062 55.803 -0.009 0.000 0.757 9 Q CB 2.490 31.223 28.738 -0.008 0.000 1.494 9 Q HN -0.756 7.507 8.270 -0.012 0.000 0.459 10 L N 0.955 122.174 121.223 -0.007 0.000 2.623 10 L HA -0.020 4.316 4.340 -0.008 0.000 0.281 10 L C -1.139 175.727 176.870 -0.007 0.000 1.150 10 L CA 0.293 55.128 54.840 -0.007 0.000 0.965 10 L CB -0.247 41.809 42.059 -0.006 0.000 1.303 10 L HN 0.225 8.451 8.230 -0.007 0.000 0.467 11 I N 8.416 128.980 120.570 -0.009 0.000 2.337 11 I HA 0.291 4.456 4.170 -0.008 0.000 0.291 11 I C -1.967 174.145 176.117 -0.008 0.000 1.046 11 I CA -2.957 58.337 61.300 -0.009 0.000 1.324 11 I CB 1.083 39.075 38.000 -0.013 0.000 1.409 11 I HN -0.102 8.102 8.210 -0.010 0.000 0.494 12 P HA 0.102 4.520 4.420 -0.004 0.000 0.282 12 P C -1.228 176.070 177.300 -0.004 0.000 1.249 12 P CA -1.139 61.958 63.100 -0.004 0.000 0.806 12 P CB 0.745 32.443 31.700 -0.003 0.000 0.984 13 I N 1.166 121.734 120.570 -0.003 0.000 2.892 13 I HA -0.514 3.654 4.170 -0.003 0.000 0.287 13 I C -0.533 175.584 176.117 -0.001 0.000 1.205 13 I CA 0.964 62.263 61.300 -0.002 0.000 1.409 13 I CB 0.818 38.817 38.000 -0.001 0.000 1.367 13 I HN 0.020 8.228 8.210 -0.003 0.000 0.597 14 N N -0.643 118.057 118.700 0.000 0.000 2.747 14 N HA -0.367 4.459 4.740 0.003 -0.084 0.249 14 N C -1.627 173.884 175.510 0.001 0.000 1.107 14 N CA 1.735 54.786 53.050 0.002 0.000 0.707 14 N CB -1.262 37.227 38.487 0.002 0.000 1.054 14 N HN 0.265 8.645 8.380 0.001 0.000 0.555 15 T N -1.292 113.262 114.554 -0.000 0.000 2.907 15 T HA 0.182 4.532 4.350 0.000 0.000 0.292 15 T C -1.534 173.166 174.700 -0.001 0.000 1.043 15 T CA -1.272 60.828 62.100 -0.001 0.000 1.003 15 T CB 3.260 72.127 68.868 -0.002 0.000 1.084 15 T HN -0.752 7.471 8.240 -0.001 0.017 0.483 16 A N 3.228 126.048 122.820 -0.000 0.000 2.354 16 A HA 0.129 4.607 4.320 0.002 -0.156 0.269 16 A C -0.641 176.941 177.584 -0.003 0.000 1.109 16 A CA -0.666 51.371 52.037 0.000 0.000 0.800 16 A CB 0.779 19.780 19.000 0.003 0.000 1.045 16 A HN 0.134 8.284 8.150 0.000 0.000 0.489 17 L N 1.596 122.816 121.223 -0.006 0.000 2.468 17 L HA 0.256 4.588 4.340 -0.013 0.000 0.254 17 L C 0.438 177.303 176.870 -0.009 0.000 1.171 17 L CA -0.357 54.476 54.840 -0.012 0.000 0.809 17 L CB 1.150 43.196 42.059 -0.021 0.000 1.155 17 L HN -0.135 8.186 8.230 -0.004 -0.093 0.473 18 T N -5.120 109.427 114.554 -0.011 0.000 2.654 18 T HA 0.153 4.500 4.350 -0.005 0.000 0.289 18 T C 0.203 174.897 174.700 -0.011 0.000 1.062 18 T CA -1.340 60.755 62.100 -0.008 0.000 1.041 18 T CB 1.879 70.743 68.868 -0.006 0.000 1.417 18 T HN -0.270 7.961 8.240 -0.015 0.000 0.510 19 L N -2.705 118.514 121.223 -0.007 0.000 2.179 19 L HA 0.010 4.344 4.340 -0.010 0.000 0.208 19 L C 0.827 177.691 176.870 -0.010 0.000 1.096 19 L CA 2.074 56.909 54.840 -0.008 0.000 0.779 19 L CB -0.834 41.222 42.059 -0.005 0.000 0.922 19 L HN 0.268 8.495 8.230 -0.005 0.000 0.443 20 V N -3.901 116.008 119.914 -0.008 0.000 2.379 20 V HA -0.329 3.786 4.120 -0.008 0.000 0.245 20 V C 1.421 177.508 176.094 -0.011 0.000 1.044 20 V CA 2.317 64.612 62.300 -0.009 0.000 1.036 20 V CB -0.046 31.773 31.823 -0.007 0.000 0.664 20 V HN -0.878 7.290 8.190 -0.007 0.018 0.453 21 M N -4.128 115.465 119.600 -0.013 0.000 2.296 21 M HA -0.302 4.169 4.480 -0.014 0.000 0.265 21 M C 0.454 176.742 176.300 -0.021 0.000 1.064 21 M CA 2.865 58.155 55.300 -0.016 0.000 1.109 21 M CB 0.318 32.909 32.600 -0.016 0.000 1.396 21 M HN -0.925 7.358 8.290 -0.012 0.000 0.430 22 M N -3.481 116.106 119.600 -0.023 0.000 2.367 22 M HA 0.158 4.617 4.480 -0.034 0.000 0.339 22 M C -1.386 174.900 176.300 -0.023 0.000 1.177 22 M CA 0.082 55.364 55.300 -0.029 0.000 1.068 22 M CB 1.816 34.395 32.600 -0.035 0.000 1.602 22 M HN -0.882 7.279 8.290 -0.019 0.118 0.457 23 R N -2.572 117.913 120.500 -0.025 0.000 2.756 23 R HA 0.354 4.684 4.340 -0.016 0.000 0.273 23 R C -2.648 173.641 176.300 -0.019 0.000 1.030 23 R CA -1.202 54.887 56.100 -0.019 0.000 0.887 23 R CB 2.201 32.492 30.300 -0.015 0.000 1.274 23 R HN -0.131 8.120 8.270 -0.030 0.000 0.461 24 S N 0.653 116.345 115.700 -0.014 0.000 2.472 24 S HA 0.543 5.130 4.470 -0.016 -0.126 0.303 24 S C -0.714 173.879 174.600 -0.011 0.000 1.099 24 S CA -0.858 57.334 58.200 -0.013 0.000 1.077 24 S CB 1.975 65.169 63.200 -0.009 0.000 1.031 24 S HN 0.258 8.561 8.310 -0.012 0.000 0.487 25 E N 3.000 123.194 120.200 -0.011 0.000 2.472 25 E HA 0.068 4.414 4.350 -0.007 0.000 0.290 25 E C -2.125 174.470 176.600 -0.009 0.000 1.059 25 E CA 0.126 56.521 56.400 -0.009 0.000 0.861 25 E CB 3.510 33.204 29.700 -0.010 0.000 1.213 25 E HN 0.140 8.493 8.360 -0.013 0.000 0.425 26 V N 5.648 125.558 119.914 -0.006 0.000 2.470 26 V HA -0.097 4.020 4.120 -0.006 0.000 0.276 26 V C -0.830 175.261 176.094 -0.006 0.000 1.040 26 V CA 0.353 62.650 62.300 -0.005 0.000 1.008 26 V CB -0.043 31.778 31.823 -0.003 0.000 0.990 26 V HN 0.330 8.517 8.190 -0.006 0.000 0.477 27 V N 1.526 121.436 119.914 -0.007 0.000 3.181 27 V HA 0.328 4.444 4.120 -0.006 0.000 0.308 27 V C -2.004 174.086 176.094 -0.005 0.000 1.214 27 V CA -2.891 59.405 62.300 -0.007 0.000 1.053 27 V CB 3.656 35.473 31.823 -0.009 0.000 1.069 27 V HN -0.049 8.137 8.190 -0.007 0.000 0.441 28 T N 0.763 115.314 114.554 -0.005 0.000 2.861 28 T HA 0.457 4.895 4.350 -0.003 -0.090 0.287 28 T C -1.422 173.276 174.700 -0.004 0.000 1.003 28 T CA -3.709 58.389 62.100 -0.003 0.000 0.977 28 T CB 1.481 70.348 68.868 -0.002 0.000 0.996 28 T HN -0.022 8.215 8.240 -0.005 0.000 0.448 29 P HA 0.240 4.660 4.420 -0.000 0.000 0.280 29 P C -1.489 175.810 177.300 -0.002 0.000 1.244 29 P CA -0.944 62.155 63.100 -0.001 0.000 0.784 29 P CB 0.774 32.474 31.700 0.001 0.000 0.913 30 V N -1.480 118.434 119.914 -0.000 0.000 2.441 30 V HA -0.194 3.924 4.120 -0.004 0.000 0.279 30 V C -0.290 175.805 176.094 0.003 0.000 0.990 30 V CA 0.376 62.676 62.300 -0.000 0.000 1.116 30 V CB -0.693 31.131 31.823 0.003 0.000 0.977 30 V HN 0.081 8.271 8.190 0.001 0.000 0.470 31 G N 7.321 116.119 108.800 -0.003 0.000 3.226 31 G HA2 0.267 4.233 3.960 0.010 0.000 0.190 31 G HA3 0.267 4.221 3.960 -0.009 0.000 0.190 31 G C -0.463 174.439 174.900 0.003 0.000 1.988 31 G CA -0.737 44.363 45.100 -0.000 0.000 0.859 31 G HN -0.210 8.075 8.290 -0.009 0.000 0.631 32 I N 2.208 122.765 120.570 -0.022 0.000 2.588 32 I HA 0.078 4.265 4.170 0.028 0.000 0.283 32 I C -1.899 174.206 176.117 -0.020 0.000 1.119 32 I CA -1.114 60.169 61.300 -0.029 0.000 1.419 32 I CB -0.412 37.495 38.000 -0.155 0.000 1.394 32 I HN -0.460 7.724 8.210 -0.042 0.000 0.562 33 P HA 0.352 4.991 4.420 0.003 -0.218 0.279 33 P C -0.298 177.001 177.300 -0.002 0.000 1.276 33 P CA -1.455 61.650 63.100 0.009 0.000 0.801 33 P CB 0.927 32.644 31.700 0.028 0.000 1.127 34 A N -1.546 121.274 122.820 -0.000 0.000 2.235 34 A HA -0.062 4.250 4.320 -0.014 0.000 0.208 34 A C 0.724 178.312 177.584 0.007 0.000 1.172 34 A CA 1.546 53.581 52.037 -0.004 0.000 0.786 34 A CB -0.121 18.877 19.000 -0.003 0.000 0.804 34 A HN 0.149 8.301 8.150 0.003 0.000 0.479 35 E N -3.066 117.146 120.200 0.019 0.000 2.403 35 E HA -0.091 4.272 4.350 0.021 0.000 0.188 35 E C -0.968 175.660 176.600 0.046 0.000 1.056 35 E CA 0.539 56.956 56.400 0.029 0.000 0.892 35 E CB -0.724 28.994 29.700 0.031 0.000 1.049 35 E HN 0.097 8.392 8.360 0.022 0.078 0.465 36 D N -2.649 117.777 120.400 0.044 0.000 2.712 36 D HA 0.251 4.947 4.640 0.093 0.000 0.300 36 D C -0.124 176.191 176.300 0.025 0.000 1.521 36 D CA -0.291 53.754 54.000 0.076 0.000 0.790 36 D CB 0.693 41.588 40.800 0.158 0.000 1.155 36 D HN -0.621 7.663 8.370 0.021 0.099 0.456 37 I N 1.332 121.906 120.570 0.007 0.000 2.233 37 I HA -0.070 4.079 4.170 -0.034 0.000 0.243 37 I C -0.533 175.586 176.117 0.004 0.000 1.093 37 I CA 4.881 66.174 61.300 -0.010 0.000 1.380 37 I CB -1.380 36.614 38.000 -0.009 0.000 1.067 37 I HN -0.587 7.631 8.210 0.012 0.000 0.413 38 P HA 0.048 4.477 4.420 0.014 0.000 0.245 38 P C 0.214 177.537 177.300 0.038 0.000 1.212 38 P CA 1.356 64.469 63.100 0.022 0.000 0.774 38 P CB -0.505 31.207 31.700 0.020 0.000 0.999 39 R N -3.012 117.525 120.500 0.062 0.000 2.206 39 R HA 0.018 4.405 4.340 0.079 0.000 0.198 39 R C 0.484 176.859 176.300 0.124 0.000 0.986 39 R CA 1.241 57.403 56.100 0.103 0.000 1.029 39 R CB 0.423 30.820 30.300 0.162 0.000 0.966 39 R HN -0.573 7.548 8.270 0.058 0.183 0.487 40 L N 0.248 121.511 121.223 0.066 0.000 2.928 40 L HA 0.058 4.447 4.340 0.082 0.000 0.236 40 L C -1.561 175.309 176.870 0.001 0.000 1.290 40 L CA -0.635 54.213 54.840 0.013 0.000 1.099 40 L CB -0.150 41.822 42.059 -0.146 0.000 1.437 40 L HN -0.723 7.529 8.230 0.036 0.000 0.493 41 V N -0.839 119.088 119.914 0.021 0.000 2.567 41 V HA -0.091 4.029 4.120 0.000 0.000 0.289 41 V C -0.310 175.793 176.094 0.016 0.000 1.049 41 V CA -0.136 62.171 62.300 0.011 0.000 0.969 41 V CB 0.317 32.147 31.823 0.013 0.000 0.995 41 V HN -0.488 7.626 8.190 0.039 0.100 0.471 42 S N 0.697 116.402 115.700 0.008 0.000 3.635 42 S HA -0.504 4.053 4.470 0.006 -0.084 0.328 42 S C -1.083 173.526 174.600 0.015 0.000 1.135 42 S CA 1.089 59.295 58.200 0.010 0.000 0.942 42 S CB -0.748 62.459 63.200 0.012 0.000 0.930 42 S HN 0.137 8.358 8.310 0.003 0.090 0.512 43 M N -0.286 119.322 119.600 0.012 0.000 2.233 43 M HA 0.115 4.613 4.480 0.030 0.000 0.355 43 M C -0.494 175.812 176.300 0.009 0.000 1.191 43 M CA -1.104 54.207 55.300 0.019 0.000 1.101 43 M CB 0.614 33.225 32.600 0.018 0.000 1.592 43 M HN -0.629 7.643 8.290 0.004 0.020 0.461 44 Q N 3.353 123.162 119.800 0.015 0.000 2.340 44 Q HA 0.509 5.106 4.340 0.004 -0.254 0.259 44 Q C 0.210 176.216 176.000 0.010 0.000 0.964 44 Q CA -0.966 54.843 55.803 0.010 0.000 0.900 44 Q CB 1.050 29.794 28.738 0.011 0.000 1.228 44 Q HN 0.332 8.616 8.270 0.023 0.000 0.449 45 V N 1.626 121.541 119.914 0.002 0.000 3.264 45 V HA 0.067 4.190 4.120 0.005 0.000 0.304 45 V C -0.173 175.924 176.094 0.005 0.000 1.086 45 V CA -2.022 60.279 62.300 0.001 0.000 1.090 45 V CB 0.615 32.434 31.823 -0.007 0.000 1.112 45 V HN -0.327 7.863 8.190 -0.001 0.000 0.472 46 N N -1.495 117.208 118.700 0.006 0.000 2.389 46 N HA 0.108 4.852 4.740 0.006 0.000 0.260 46 N C -1.234 174.278 175.510 0.004 0.000 1.191 46 N CA -0.864 52.190 53.050 0.007 0.000 0.885 46 N CB 0.454 38.947 38.487 0.010 0.000 1.162 46 N HN -0.125 8.258 8.380 0.006 0.000 0.512 47 R N -4.651 115.849 120.500 0.001 0.000 2.825 47 R HA -0.011 4.329 4.340 -0.000 0.000 0.274 47 R C -2.423 173.875 176.300 -0.003 0.000 1.026 47 R CA -0.973 55.127 56.100 -0.001 0.000 0.867 47 R CB 0.880 31.179 30.300 -0.001 0.000 1.268 47 R HN -0.340 7.848 8.270 -0.000 0.082 0.491 48 A N 0.936 123.754 122.820 -0.003 0.000 2.488 48 A HA -0.089 4.228 4.320 -0.005 0.000 0.249 48 A C -0.691 176.889 177.584 -0.007 0.000 1.083 48 A CA 0.559 52.593 52.037 -0.005 0.000 0.768 48 A CB 0.216 19.213 19.000 -0.004 0.000 1.017 48 A HN 0.421 8.569 8.150 -0.002 0.000 0.496 49 V N 4.708 124.616 119.914 -0.009 0.000 2.305 49 V HA 0.453 4.566 4.120 -0.012 0.000 0.275 49 V C -1.918 174.169 176.094 -0.012 0.000 1.020 49 V CA -2.878 59.415 62.300 -0.012 0.000 0.811 49 V CB 1.457 33.270 31.823 -0.017 0.000 1.031 49 V HN -0.238 7.947 8.190 -0.009 0.000 0.439 50 P HA 0.071 4.486 4.420 -0.009 0.000 0.302 50 P C -1.323 175.970 177.300 -0.011 0.000 1.307 50 P CA -1.402 61.692 63.100 -0.009 0.000 0.754 50 P CB 0.887 32.583 31.700 -0.007 0.000 1.298 51 L N -3.398 117.819 121.223 -0.009 0.000 2.483 51 L HA -0.410 3.923 4.340 -0.011 0.000 0.276 51 L C 1.206 178.070 176.870 -0.010 0.000 1.213 51 L CA 1.235 56.069 54.840 -0.010 0.000 0.843 51 L CB -0.318 41.736 42.059 -0.008 0.000 1.107 51 L HN -0.193 8.032 8.230 -0.008 0.000 0.487 52 G N 2.353 111.146 108.800 -0.012 0.000 2.415 52 G HA2 -0.414 3.539 3.960 -0.012 0.000 0.283 52 G HA3 -0.414 3.541 3.960 -0.010 0.000 0.283 52 G C -1.378 173.515 174.900 -0.013 0.000 1.014 52 G CA 0.452 45.545 45.100 -0.012 0.000 1.323 52 G HN -0.126 8.156 8.290 -0.012 0.000 0.502 53 T N 1.317 115.861 114.554 -0.016 0.000 3.050 53 T HA 0.171 4.512 4.350 -0.015 0.000 0.310 53 T C -0.707 173.979 174.700 -0.024 0.000 0.978 53 T CA -0.841 61.248 62.100 -0.018 0.000 1.013 53 T CB 2.260 71.118 68.868 -0.018 0.000 1.000 53 T HN -0.357 7.954 8.240 -0.018 -0.082 0.447 54 T N 9.422 123.963 114.554 -0.022 0.000 2.759 54 T HA -0.044 4.533 4.350 -0.029 -0.245 0.273 54 T C 0.015 174.693 174.700 -0.037 0.000 0.938 54 T CA 0.909 62.993 62.100 -0.027 0.000 1.197 54 T CB -0.276 68.581 68.868 -0.019 0.000 0.887 54 T HN 0.283 8.513 8.240 -0.017 0.000 0.540 55 L N 7.858 129.049 121.223 -0.053 0.000 2.597 55 L HA -0.111 4.190 4.340 -0.066 0.000 0.271 55 L C -1.087 175.730 176.870 -0.088 0.000 1.157 55 L CA 0.722 55.515 54.840 -0.078 0.000 0.928 55 L CB 0.258 42.251 42.059 -0.110 0.000 1.216 55 L HN -0.148 7.949 8.230 -0.053 0.102 0.481 56 M N 5.801 125.362 119.600 -0.065 0.000 2.471 56 M HA 0.344 4.802 4.480 -0.037 0.000 0.309 56 M C -1.187 175.086 176.300 -0.045 0.000 1.186 56 M CA -1.623 53.652 55.300 -0.040 0.000 1.008 56 M CB 1.247 33.843 32.600 -0.008 0.000 1.551 56 M HN -0.017 8.241 8.290 -0.052 0.000 0.477 57 P HA 0.009 4.528 4.420 0.165 0.000 0.226 57 P C -0.993 176.410 177.300 0.172 0.000 1.161 57 P CA 1.580 64.804 63.100 0.205 0.000 0.804 57 P CB 0.135 32.055 31.700 0.367 0.000 0.829 58 D N -4.903 115.552 120.400 0.091 0.000 2.194 58 D HA -0.227 4.457 4.640 0.073 0.000 0.204 58 D C 1.340 177.668 176.300 0.047 0.000 0.964 58 D CA 1.901 55.940 54.000 0.064 0.000 0.846 58 D CB -0.686 40.139 40.800 0.042 0.000 0.962 58 D HN -0.131 8.281 8.370 0.071 0.000 0.490 59 M N -3.123 116.495 119.600 0.030 0.000 2.200 59 M HA -0.226 4.263 4.480 0.016 0.000 0.265 59 M C 0.112 176.424 176.300 0.019 0.000 1.066 59 M CA 2.200 57.509 55.300 0.015 0.000 1.127 59 M CB 0.528 33.127 32.600 -0.003 0.000 1.379 59 M HN -0.604 7.702 8.290 0.026 0.000 0.420 60 V N -0.648 119.281 119.914 0.026 0.000 2.387 60 V HA -0.099 4.032 4.120 0.018 0.000 0.260 60 V C -0.792 175.353 176.094 0.086 0.000 1.054 60 V CA -1.061 61.262 62.300 0.039 0.000 0.967 60 V CB -1.141 30.686 31.823 0.005 0.000 1.036 60 V HN -0.759 7.446 8.190 0.024 0.000 0.481 61 K N 9.146 129.580 120.400 0.058 0.000 2.402 61 K HA -0.192 4.161 4.320 0.055 0.000 0.285 61 K C 0.581 177.223 176.600 0.069 0.000 1.054 61 K CA 1.237 57.557 56.287 0.055 0.000 1.001 61 K CB -0.172 32.348 32.500 0.034 0.000 0.946 61 K HN 0.270 8.543 8.250 0.039 0.000 0.473 62 G N 3.167 112.008 108.800 0.069 0.000 2.339 62 G HA2 -0.335 3.643 3.960 0.030 0.000 0.209 62 G HA3 -0.335 3.662 3.960 0.062 0.000 0.209 62 G C -0.939 174.003 174.900 0.071 0.000 1.015 62 G CA -0.353 44.782 45.100 0.058 0.000 0.635 62 G HN 0.324 8.651 8.290 0.062 0.000 0.499 63 Y N 5.409 125.709 120.300 -0.000 0.000 2.585 63 Y HA -0.210 4.340 4.550 -0.000 0.000 0.354 63 Y C -2.587 173.313 175.900 -0.000 0.000 1.024 63 Y CA 0.440 58.540 58.100 -0.000 0.000 1.321 63 Y CB -0.622 37.838 38.460 -0.000 0.000 1.151 63 Y HN -0.618 7.717 8.280 0.228 0.082 0.525 64 A N 6.217 128.828 122.820 -0.347 0.000 2.309 64 A HA 0.180 4.451 4.320 -0.082 0.000 0.317 64 A C -1.364 176.010 177.584 -0.351 0.000 1.134 64 A CA -0.953 50.950 52.037 -0.223 0.000 0.866 64 A CB 2.532 21.454 19.000 -0.131 0.000 1.329 64 A HN -0.313 7.582 8.150 -0.425 0.000 0.477 65 A N 0.000 122.723 122.820 -0.162 0.000 0.000 65 A HA 0.000 4.227 4.320 -0.155 0.000 0.000 65 A CA 0.000 51.962 52.037 -0.125 0.000 0.000 65 A CB 0.000 18.976 19.000 -0.040 0.000 0.000 65 A HN 0.000 8.094 8.150 -0.094 0.000 0.000