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 1h0j_1_C DATA FIRST_RESID 1 DATA SEQUENCE LKcNKLVPLF YKTcPAGKNL cYKMFMVATP KVPVKRGcID VcPKSSLLVK DATA SEQUENCE YVccNTDRcN 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 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1 L C 0.000 176.898 176.870 0.047 0.000 1.165 1 L CA 0.000 54.860 54.840 0.033 0.000 0.813 1 L CB 0.000 42.080 42.059 0.035 0.000 0.961 2 K N 4.079 124.506 120.400 0.045 0.000 2.270 2 K HA 0.849 5.169 4.320 0.000 0.000 0.255 2 K C -1.395 175.241 176.600 0.060 0.000 0.936 2 K CA -0.614 55.718 56.287 0.075 0.000 0.809 2 K CB 1.828 34.382 32.500 0.090 0.000 1.131 2 K HN 0.601 8.851 8.250 -0.000 0.000 0.427 3 c N 1.352 120.008 118.600 0.093 0.000 2.707 3 c HA 0.374 4.944 4.570 0.000 0.000 0.313 3 c C 0.144 174.303 174.090 0.115 0.000 1.209 3 c CA -1.148 55.222 56.329 0.068 0.000 1.635 3 c CB 1.211 43.751 42.510 0.050 0.000 2.206 3 c HN 0.879 9.109 8.230 -0.000 0.000 0.485 4 N N 0.624 119.369 118.700 0.075 0.000 2.467 4 N HA 0.299 5.039 4.740 0.000 0.000 0.262 4 N C -0.100 175.443 175.510 0.055 0.000 1.234 4 N CA -0.309 52.812 53.050 0.119 0.000 0.952 4 N CB 0.897 39.424 38.487 0.067 0.000 1.158 4 N HN 0.560 8.940 8.380 -0.000 0.000 0.463 5 K N 0.573 121.025 120.400 0.087 0.000 2.642 5 K HA 0.217 4.537 4.320 0.000 0.000 0.273 5 K C 1.041 177.621 176.600 -0.033 0.000 1.029 5 K CA -0.815 55.483 56.287 0.017 0.000 1.071 5 K CB 0.208 32.738 32.500 0.049 0.000 1.451 5 K HN 0.204 8.454 8.250 -0.000 0.000 0.559 6 L N 1.008 122.192 121.223 -0.064 0.000 2.010 6 L HA -0.159 4.181 4.340 0.000 0.000 0.219 6 L C 0.356 177.185 176.870 -0.069 0.000 1.077 6 L CA 1.696 56.484 54.840 -0.087 0.000 0.773 6 L CB -0.020 41.982 42.059 -0.095 0.000 0.892 6 L HN 0.223 8.453 8.230 -0.000 0.000 0.436 7 V N 0.120 120.003 119.914 -0.052 0.000 2.350 7 V HA 0.172 4.292 4.120 0.000 0.000 0.276 7 V C -1.311 174.834 176.094 0.086 0.000 1.028 7 V CA -1.121 61.173 62.300 -0.009 0.000 0.860 7 V CB 0.896 32.687 31.823 -0.054 0.000 0.990 7 V HN 0.129 8.319 8.190 -0.000 0.000 0.453 8 P HA -0.196 4.224 4.420 -0.000 0.000 0.218 8 P C 1.579 178.990 177.300 0.184 0.000 1.150 8 P CA 1.147 64.309 63.100 0.102 0.000 0.841 8 P CB 0.128 31.866 31.700 0.063 0.000 0.784 9 L N -3.259 118.102 121.223 0.230 0.000 2.127 9 L HA -0.103 4.237 4.340 0.000 0.000 0.211 9 L C 1.211 178.295 176.870 0.357 0.000 1.089 9 L CA 1.497 56.509 54.840 0.287 0.000 0.757 9 L CB -1.090 41.170 42.059 0.334 0.000 0.899 9 L HN -0.097 8.133 8.230 -0.000 0.000 0.434 10 F N -1.764 118.244 119.950 0.096 0.000 2.408 10 F HA 0.544 5.072 4.527 0.000 0.000 0.325 10 F C 0.072 175.970 175.800 0.164 0.000 1.082 10 F CA -1.318 56.697 58.000 0.024 0.000 1.032 10 F CB 1.036 40.004 39.000 -0.053 0.000 1.259 10 F HN -0.051 8.249 8.300 -0.000 0.000 0.503 11 Y N -1.244 119.133 120.300 0.127 0.000 2.741 11 Y HA 0.625 5.175 4.550 -0.000 0.000 0.339 11 Y C -1.529 174.398 175.900 0.046 0.000 1.226 11 Y CA -2.211 55.926 58.100 0.062 0.000 1.072 11 Y CB 1.132 39.603 38.460 0.019 0.000 1.331 11 Y HN 0.587 8.867 8.280 -0.000 0.000 0.453 12 K N -0.973 119.536 120.400 0.180 0.000 2.548 12 K HA 0.701 5.021 4.320 0.000 0.000 0.282 12 K C -1.417 175.256 176.600 0.121 0.000 1.006 12 K CA -0.742 55.599 56.287 0.091 0.000 0.892 12 K CB 2.046 34.576 32.500 0.050 0.000 1.499 12 K HN 0.897 9.147 8.250 -0.000 0.000 0.433 13 T N -0.894 113.710 114.554 0.082 0.000 2.817 13 T HA 0.347 4.697 4.350 0.000 0.000 0.293 13 T C 0.356 175.091 174.700 0.058 0.000 0.964 13 T CA -0.686 61.457 62.100 0.072 0.000 1.085 13 T CB 0.097 68.998 68.868 0.055 0.000 0.921 13 T HN 0.582 8.822 8.240 -0.000 0.000 0.502 14 c N 6.637 125.272 118.600 0.057 0.000 2.644 14 c HA 0.435 5.005 4.570 0.000 0.000 0.417 14 c C -0.853 173.261 174.090 0.041 0.000 1.304 14 c CA -0.913 55.447 56.329 0.053 0.000 2.035 14 c CB -0.460 42.083 42.510 0.056 0.000 2.673 14 c HN 0.798 9.028 8.230 -0.000 0.000 0.602 15 P HA 0.333 4.753 4.420 -0.000 0.000 0.276 15 P C -0.794 176.521 177.300 0.025 0.000 1.252 15 P CA -0.161 62.956 63.100 0.028 0.000 0.802 15 P CB 0.635 32.351 31.700 0.026 0.000 1.035 16 A N 0.348 123.180 122.820 0.019 0.000 2.545 16 A HA 0.420 4.740 4.320 0.000 0.000 0.253 16 A C 1.312 178.904 177.584 0.014 0.000 1.074 16 A CA 0.866 52.912 52.037 0.015 0.000 0.760 16 A CB -1.527 17.481 19.000 0.012 0.000 1.005 16 A HN 0.913 9.063 8.150 -0.000 0.000 0.506 17 G N 1.903 110.711 108.800 0.013 0.000 2.255 17 G HA2 -0.145 3.815 3.960 0.000 0.000 0.196 17 G HA3 -0.145 3.815 3.960 0.000 0.000 0.196 17 G C 0.061 174.968 174.900 0.012 0.000 0.998 17 G CA 0.141 45.247 45.100 0.009 0.000 0.656 17 G HN 0.757 9.047 8.290 -0.000 0.000 0.490 18 K N 1.087 121.499 120.400 0.021 0.000 2.575 18 K HA 0.373 4.693 4.320 0.000 0.000 0.236 18 K C -0.509 176.112 176.600 0.037 0.000 0.976 18 K CA -0.649 55.656 56.287 0.030 0.000 0.985 18 K CB 0.764 33.291 32.500 0.044 0.000 1.198 18 K HN 0.052 8.302 8.250 -0.000 0.000 0.464 19 N N 3.232 121.950 118.700 0.030 0.000 2.453 19 N HA 0.218 4.958 4.740 0.000 0.000 0.270 19 N C -0.863 174.672 175.510 0.041 0.000 1.195 19 N CA 0.135 53.205 53.050 0.033 0.000 0.902 19 N CB 0.494 38.994 38.487 0.022 0.000 1.186 19 N HN 0.409 8.789 8.380 -0.000 0.000 0.510 20 L N -0.161 121.098 121.223 0.059 0.000 2.434 20 L HA 0.480 4.820 4.340 0.000 0.000 0.260 20 L C -0.812 176.133 176.870 0.125 0.000 0.983 20 L CA -0.703 54.185 54.840 0.080 0.000 0.820 20 L CB 2.796 44.899 42.059 0.073 0.000 1.361 20 L HN -0.022 8.208 8.230 -0.000 0.000 0.410 21 c N 1.429 120.105 118.600 0.126 0.000 2.391 21 c HA 0.776 5.346 4.570 0.000 0.000 0.339 21 c C -0.703 173.513 174.090 0.209 0.000 1.205 21 c CA -0.655 55.752 56.329 0.129 0.000 1.937 21 c CB 1.002 43.551 42.510 0.064 0.000 2.341 21 c HN 0.678 8.908 8.230 -0.000 0.000 0.516 22 Y N -0.310 120.028 120.300 0.064 0.000 2.571 22 Y HA 0.744 5.294 4.550 -0.000 0.000 0.341 22 Y C -1.142 174.811 175.900 0.089 0.000 1.076 22 Y CA -1.142 57.015 58.100 0.094 0.000 1.029 22 Y CB 1.051 39.573 38.460 0.103 0.000 1.308 22 Y HN 0.546 8.826 8.280 -0.000 0.000 0.461 23 K N 3.865 124.356 120.400 0.152 0.000 2.378 23 K HA 0.530 4.851 4.320 0.000 0.000 0.252 23 K C -1.604 175.091 176.600 0.158 0.000 0.931 23 K CA -1.069 55.196 56.287 -0.038 0.000 0.794 23 K CB 2.693 35.200 32.500 0.012 0.000 1.181 23 K HN 0.932 9.182 8.250 -0.000 0.000 0.425 24 M N 3.911 123.463 119.600 -0.080 0.000 2.181 24 M HA 0.440 4.920 4.480 0.000 0.000 0.323 24 M C -1.814 174.268 176.300 -0.364 0.000 1.004 24 M CA -0.587 54.645 55.300 -0.115 0.000 0.941 24 M CB 0.655 33.306 32.600 0.085 0.000 1.579 24 M HN 0.485 8.775 8.290 -0.000 0.000 0.427 25 F N 4.331 124.164 119.950 -0.194 0.000 2.508 25 F HA 0.591 5.118 4.527 -0.000 0.000 0.325 25 F C -0.189 175.525 175.800 -0.143 0.000 1.090 25 F CA -0.786 57.138 58.000 -0.127 0.000 0.945 25 F CB 1.908 40.854 39.000 -0.090 0.000 1.156 25 F HN 0.405 8.705 8.300 -0.000 0.000 0.463 26 M N 3.095 122.750 119.600 0.093 0.000 2.238 26 M HA 0.204 4.684 4.480 0.000 0.000 0.350 26 M C 1.135 177.474 176.300 0.064 0.000 1.138 26 M CA -0.621 54.701 55.300 0.036 0.000 1.040 26 M CB 1.619 34.227 32.600 0.013 0.000 1.639 26 M HN 0.635 8.925 8.290 -0.000 0.000 0.451 27 V N 1.327 121.260 119.914 0.032 0.000 2.546 27 V HA -0.222 3.898 4.120 0.000 0.000 0.254 27 V C 1.928 178.035 176.094 0.022 0.000 1.076 27 V CA 2.127 64.439 62.300 0.020 0.000 1.087 27 V CB -1.698 30.127 31.823 0.003 0.000 0.674 27 V HN 0.891 9.081 8.190 -0.000 0.000 0.470 28 A N 1.076 123.910 122.820 0.023 0.000 2.067 28 A HA 0.017 4.337 4.320 0.000 0.000 0.219 28 A C 1.745 179.347 177.584 0.029 0.000 1.158 28 A CA 1.653 53.702 52.037 0.020 0.000 0.661 28 A CB -0.669 18.340 19.000 0.014 0.000 0.801 28 A HN 0.849 8.999 8.150 -0.000 0.000 0.452 29 T N -2.815 111.768 114.554 0.049 0.000 3.466 29 T HA 0.386 4.737 4.350 0.000 0.000 0.297 29 T C -1.856 172.927 174.700 0.139 0.000 1.640 29 T CA -1.030 61.110 62.100 0.067 0.000 1.631 29 T CB 1.207 70.103 68.868 0.047 0.000 0.928 29 T HN 0.209 8.449 8.240 -0.000 0.000 0.688 30 P HA -0.030 4.390 4.420 -0.000 0.000 0.225 30 P C 0.940 178.313 177.300 0.121 0.000 1.148 30 P CA 0.763 63.913 63.100 0.083 0.000 0.779 30 P CB 0.369 32.058 31.700 -0.019 0.000 0.780 31 K N -0.740 119.751 120.400 0.153 0.000 2.284 31 K HA 0.137 4.457 4.320 0.000 0.000 0.198 31 K C 0.381 177.137 176.600 0.259 0.000 1.048 31 K CA 0.427 56.812 56.287 0.163 0.000 0.987 31 K CB 0.480 33.028 32.500 0.080 0.000 0.800 31 K HN -0.025 8.225 8.250 -0.000 0.000 0.486 32 V N 4.053 124.091 119.914 0.208 0.000 2.376 32 V HA 0.227 4.347 4.120 0.000 0.000 0.287 32 V C -2.474 173.548 176.094 -0.119 0.000 1.015 32 V CA -2.227 60.112 62.300 0.066 0.000 0.834 32 V CB 1.262 33.093 31.823 0.014 0.000 1.001 32 V HN 0.065 8.255 8.190 -0.000 0.000 0.428 33 P HA 0.075 4.495 4.420 -0.000 0.000 0.271 33 P C 0.755 177.829 177.300 -0.377 0.000 1.216 33 P CA 0.144 62.731 63.100 -0.855 0.000 0.776 33 P CB 1.649 32.658 31.700 -1.151 0.000 0.881 34 V N -0.442 119.303 119.914 -0.282 0.000 3.623 34 V HA 0.281 4.401 4.120 0.000 0.000 0.271 34 V C 0.654 176.681 176.094 -0.113 0.000 1.248 34 V CA 0.811 63.023 62.300 -0.146 0.000 1.156 34 V CB -1.138 30.633 31.823 -0.086 0.000 0.870 34 V HN 0.456 8.646 8.190 -0.000 0.000 0.453 35 K N 0.378 120.687 120.400 -0.152 0.000 2.557 35 K HA 0.719 5.039 4.320 0.000 0.000 0.261 35 K C -1.317 175.126 176.600 -0.261 0.000 0.932 35 K CA -0.678 55.553 56.287 -0.094 0.000 0.829 35 K CB 2.598 35.157 32.500 0.098 0.000 1.358 35 K HN 0.317 8.567 8.250 -0.000 0.000 0.430 36 R N 0.757 121.052 120.500 -0.343 0.000 2.561 36 R HA 0.649 4.989 4.340 0.000 0.000 0.266 36 R C -0.752 175.267 176.300 -0.469 0.000 1.091 36 R CA -0.874 54.906 56.100 -0.533 0.000 0.927 36 R CB 2.181 32.306 30.300 -0.292 0.000 1.240 36 R HN 0.854 9.124 8.270 -0.000 0.000 0.449 37 G N 0.659 109.099 108.800 -0.600 0.000 2.404 37 G HA2 0.206 4.166 3.960 0.000 0.000 0.253 37 G HA3 0.206 4.166 3.960 0.000 0.000 0.253 37 G C -1.295 173.605 174.900 -0.001 0.000 1.253 37 G CA -0.679 44.305 45.100 -0.193 0.000 0.917 37 G HN 0.619 8.909 8.290 -0.000 0.000 0.480 38 c N -0.233 118.465 118.600 0.163 0.000 2.351 38 c HA 0.929 5.499 4.570 0.000 0.000 0.359 38 c C 0.340 174.605 174.090 0.291 0.000 1.193 38 c CA -0.119 56.334 56.329 0.207 0.000 2.270 38 c CB 0.426 43.008 42.510 0.120 0.000 2.369 38 c HN 0.797 9.027 8.230 -0.000 0.000 0.553 39 I N 0.169 120.852 120.570 0.188 0.000 2.947 39 I HA 0.225 4.395 4.170 0.000 0.000 0.301 39 I C -0.187 175.934 176.117 0.007 0.000 1.453 39 I CA -0.187 61.143 61.300 0.051 0.000 0.984 39 I CB 1.990 39.909 38.000 -0.135 0.000 1.333 39 I HN 0.706 8.916 8.210 -0.000 0.000 0.475 40 D N 2.731 123.109 120.400 -0.036 0.000 2.178 40 D HA 0.095 4.735 4.640 0.000 0.000 0.217 40 D C -0.028 176.241 176.300 -0.053 0.000 0.992 40 D CA 1.388 55.369 54.000 -0.032 0.000 0.895 40 D CB 0.301 41.080 40.800 -0.034 0.000 1.031 40 D HN 0.158 8.528 8.370 -0.000 0.000 0.453 41 V N 1.536 121.398 119.914 -0.087 0.000 2.461 41 V HA 0.130 4.250 4.120 0.000 0.000 0.275 41 V C 0.472 176.471 176.094 -0.158 0.000 1.047 41 V CA -0.921 61.318 62.300 -0.102 0.000 0.955 41 V CB 0.884 32.646 31.823 -0.102 0.000 0.988 41 V HN 0.409 8.599 8.190 -0.000 0.000 0.471 42 c N 8.973 127.497 118.600 -0.127 0.000 2.651 42 c HA 0.327 4.897 4.570 0.000 0.000 0.410 42 c C -1.532 172.407 174.090 -0.251 0.000 1.372 42 c CA -1.194 55.039 56.329 -0.159 0.000 1.707 42 c CB -0.384 42.090 42.510 -0.061 0.000 2.501 42 c HN 0.799 9.029 8.230 -0.000 0.000 0.598 43 P HA 0.133 4.553 4.420 -0.000 0.000 0.269 43 P C -0.861 176.179 177.300 -0.432 0.000 1.215 43 P CA 0.042 62.731 63.100 -0.686 0.000 0.780 43 P CB 0.427 31.163 31.700 -1.606 0.000 0.898 44 K N 1.867 122.132 120.400 -0.226 0.000 2.276 44 K HA 0.242 4.562 4.320 0.000 0.000 0.283 44 K C -0.251 176.461 176.600 0.187 0.000 1.044 44 K CA -0.198 56.082 56.287 -0.011 0.000 0.944 44 K CB 0.267 32.764 32.500 -0.005 0.000 1.012 44 K HN 0.349 8.599 8.250 -0.000 0.000 0.472 45 S N 1.691 117.528 115.700 0.228 0.000 2.592 45 S HA 0.195 4.665 4.470 0.000 0.000 0.271 45 S C -0.403 174.284 174.600 0.146 0.000 1.326 45 S CA -0.637 57.719 58.200 0.260 0.000 1.024 45 S CB 1.080 64.385 63.200 0.175 0.000 0.921 45 S HN 0.791 9.101 8.310 -0.000 0.000 0.527 46 S N 1.414 117.181 115.700 0.112 0.000 2.811 46 S HA 0.508 4.978 4.470 0.000 0.000 0.311 46 S C 0.610 175.234 174.600 0.040 0.000 1.152 46 S CA -0.853 57.389 58.200 0.069 0.000 0.864 46 S CB 0.452 63.696 63.200 0.073 0.000 1.226 46 S HN 0.394 8.704 8.310 -0.000 0.000 0.541 47 L N 0.051 121.291 121.223 0.028 0.000 2.079 47 L HA 0.183 4.523 4.340 0.000 0.000 0.210 47 L C 1.595 178.471 176.870 0.010 0.000 1.081 47 L CA 1.809 56.659 54.840 0.016 0.000 0.752 47 L CB -0.701 41.366 42.059 0.014 0.000 0.896 47 L HN 0.777 9.007 8.230 -0.000 0.000 0.433 48 L N -1.925 119.306 121.223 0.013 0.000 2.664 48 L HA 0.236 4.576 4.340 0.000 0.000 0.233 48 L C -0.338 176.529 176.870 -0.004 0.000 1.113 48 L CA -0.389 54.455 54.840 0.006 0.000 0.896 48 L CB 0.611 42.675 42.059 0.009 0.000 1.163 48 L HN -0.178 8.052 8.230 -0.000 0.000 0.497 49 V N 1.116 121.023 119.914 -0.012 0.000 2.443 49 V HA 0.399 4.519 4.120 0.000 0.000 0.293 49 V C -0.493 175.528 176.094 -0.122 0.000 1.021 49 V CA -0.789 61.463 62.300 -0.081 0.000 0.848 49 V CB 1.879 33.658 31.823 -0.073 0.000 0.998 49 V HN 0.016 8.206 8.190 -0.000 0.000 0.424 50 K N 3.938 124.249 120.400 -0.149 0.000 2.221 50 K HA 0.657 4.977 4.320 0.000 0.000 0.258 50 K C -1.395 175.112 176.600 -0.154 0.000 0.944 50 K CA -0.548 55.695 56.287 -0.073 0.000 0.823 50 K CB 2.285 34.778 32.500 -0.012 0.000 1.113 50 K HN 0.538 8.788 8.250 -0.000 0.000 0.431 51 Y N -0.260 120.146 120.300 0.176 0.000 2.446 51 Y HA 0.423 4.973 4.550 0.001 0.000 0.345 51 Y C -0.094 175.922 175.900 0.194 0.000 0.984 51 Y CA -0.981 57.244 58.100 0.208 0.000 1.058 51 Y CB 2.111 40.648 38.460 0.128 0.000 1.220 51 Y HN 0.102 8.382 8.280 -0.000 0.000 0.455 52 V N 2.769 122.924 119.914 0.402 0.000 2.443 52 V HA 0.422 4.542 4.120 0.000 0.000 0.293 52 V C -0.897 175.356 176.094 0.265 0.000 1.021 52 V CA -0.819 61.648 62.300 0.277 0.000 0.848 52 V CB 1.233 33.219 31.823 0.272 0.000 0.998 52 V HN 0.880 9.070 8.190 -0.000 0.000 0.424 53 c N 4.775 123.490 118.600 0.192 0.000 2.455 53 c HA 0.882 5.452 4.570 0.000 0.000 0.320 53 c C 0.244 174.400 174.090 0.110 0.000 1.226 53 c CA -0.900 55.527 56.329 0.164 0.000 1.569 53 c CB 0.413 42.996 42.510 0.121 0.000 2.200 53 c HN 1.097 9.327 8.230 -0.000 0.000 0.491 54 c N 1.627 120.287 118.600 0.099 0.000 3.173 54 c HA 0.751 5.321 4.570 0.000 0.000 0.310 54 c C -0.298 173.827 174.090 0.058 0.000 1.306 54 c CA -0.846 55.523 56.329 0.067 0.000 1.426 54 c CB 0.989 43.535 42.510 0.060 0.000 1.800 54 c HN 1.009 9.239 8.230 -0.000 0.000 0.470 55 N N -0.147 118.577 118.700 0.041 0.000 2.660 55 N HA 0.451 5.191 4.740 0.000 0.000 0.316 55 N C -0.429 175.095 175.510 0.023 0.000 1.774 55 N CA -0.182 52.889 53.050 0.034 0.000 0.946 55 N CB 0.699 39.203 38.487 0.029 0.000 1.322 55 N HN 0.934 9.314 8.380 -0.000 0.000 0.492 56 T N -2.838 111.728 114.554 0.020 0.000 2.906 56 T HA 0.270 4.620 4.350 0.000 0.000 0.295 56 T C -0.743 173.955 174.700 -0.003 0.000 1.061 56 T CA -0.928 61.177 62.100 0.007 0.000 1.000 56 T CB 1.573 70.443 68.868 0.003 0.000 1.103 56 T HN -0.019 8.221 8.240 -0.000 0.000 0.486 57 D N 1.956 122.346 120.400 -0.016 0.000 2.586 57 D HA 0.008 4.649 4.640 0.000 0.000 0.234 57 D C 0.794 177.053 176.300 -0.068 0.000 1.132 57 D CA 0.657 54.633 54.000 -0.040 0.000 0.860 57 D CB 0.242 41.010 40.800 -0.054 0.000 1.159 57 D HN 0.616 8.986 8.370 -0.000 0.000 0.490 58 R N 1.044 121.497 120.500 -0.080 0.000 3.387 58 R HA -0.230 4.110 4.340 0.000 0.000 0.254 58 R C 1.291 177.559 176.300 -0.053 0.000 1.006 58 R CA 0.620 56.660 56.100 -0.099 0.000 0.677 58 R CB -2.529 27.634 30.300 -0.228 0.000 1.063 58 R HN 0.674 8.944 8.270 -0.000 0.000 0.453 59 c N -1.101 117.487 118.600 -0.019 0.000 2.539 59 c HA 0.069 4.639 4.570 0.000 0.000 0.268 59 c C 1.329 175.430 174.090 0.019 0.000 1.395 59 c CA -0.113 56.217 56.329 0.001 0.000 1.757 59 c CB -0.875 41.644 42.510 0.015 0.000 1.851 59 c HN 0.601 8.831 8.230 -0.000 0.000 0.545 60 N N 0.000 118.708 118.700 0.013 0.000 1.763 60 N HA 0.000 4.740 4.740 0.000 0.000 0.220 60 N CA 0.000 53.060 53.050 0.017 0.000 0.885 60 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 60 N HN 0.000 8.380 8.380 -0.000 0.000 0.667