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 1umq_1_A DATA FIRST_RESID 22 DATA SEQUENCE LAKGESLPPP PENPMSADRV RWEHIQRIYE MCDRNVSETA RRLNMHRRTL DATA SEQUENCE QRILAKRSPR 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 22 L HA 0.000 4.340 4.340 0.000 0.000 0.249 22 L C 0.000 176.870 176.870 0.000 0.000 1.165 22 L CA 0.000 54.840 54.840 0.000 0.000 0.813 22 L CB 0.000 42.059 42.059 0.000 0.000 0.961 23 A N 0.488 123.308 122.820 0.000 0.000 6.848 23 A HA -0.116 4.204 4.320 0.001 0.000 0.247 23 A C -1.607 175.977 177.584 0.001 0.000 2.199 23 A CA 0.235 52.272 52.037 0.001 0.000 0.681 23 A CB 0.184 19.184 19.000 0.000 0.000 1.069 23 A HN 0.341 8.491 8.150 0.000 0.000 0.381 24 K N -0.990 119.411 120.400 0.001 0.000 2.054 24 K HA 0.149 4.470 4.320 0.001 0.000 0.248 24 K C 0.669 177.270 176.600 0.001 0.000 1.019 24 K CA -1.348 54.940 56.287 0.001 0.000 0.855 24 K CB 1.431 33.932 32.500 0.001 0.000 1.473 24 K HN 0.088 8.338 8.250 0.001 0.000 0.483 25 G N 0.043 108.844 108.800 0.002 0.000 2.687 25 G HA2 -0.371 3.590 3.960 0.002 0.000 0.303 25 G HA3 -0.371 3.590 3.960 0.002 0.000 0.303 25 G C 0.457 175.358 174.900 0.002 0.000 1.209 25 G CA 1.448 46.549 45.100 0.002 0.000 0.968 25 G HN 0.510 8.801 8.290 0.002 0.000 0.549 26 E N 3.338 123.538 120.200 0.001 0.000 2.472 26 E HA 0.089 4.440 4.350 0.001 0.000 0.196 26 E C 0.723 177.323 176.600 0.001 0.000 1.033 26 E CA 0.463 56.863 56.400 0.001 0.000 0.886 26 E CB 0.296 29.996 29.700 0.001 0.000 0.944 26 E HN 0.189 8.550 8.360 0.001 0.000 0.492 27 S N -0.359 115.341 115.700 0.001 0.000 2.527 27 S HA -0.110 4.360 4.470 -0.000 0.000 0.222 27 S C -0.242 174.359 174.600 0.001 0.000 0.985 27 S CA 2.660 60.860 58.200 0.000 0.000 0.921 27 S CB 0.861 64.061 63.200 0.000 0.000 0.772 27 S HN -0.461 7.797 8.310 0.001 0.052 0.529 28 L N 2.694 123.918 121.223 0.001 0.000 2.442 28 L HA 0.381 4.721 4.340 0.001 0.000 0.261 28 L C -2.710 174.161 176.870 0.002 0.000 1.000 28 L CA -2.807 52.034 54.840 0.001 0.000 0.882 28 L CB 1.398 43.458 42.059 0.001 0.000 1.207 28 L HN -0.865 7.319 8.230 0.001 0.046 0.443 29 P HA 0.045 4.467 4.420 0.002 0.000 0.255 29 P C -2.233 175.069 177.300 0.003 0.000 1.141 29 P CA -0.599 62.502 63.100 0.002 0.000 0.767 29 P CB -0.354 31.347 31.700 0.002 0.000 0.726 30 P HA 0.285 4.708 4.420 0.005 0.000 0.292 30 P C -2.172 175.132 177.300 0.006 0.000 1.287 30 P CA -2.039 61.064 63.100 0.005 0.000 0.800 30 P CB 0.269 31.972 31.700 0.005 0.000 0.945 31 P HA 0.135 4.560 4.420 0.009 0.000 0.274 31 P C -0.971 176.336 177.300 0.010 0.000 1.260 31 P CA -1.332 61.773 63.100 0.008 0.000 0.793 31 P CB -0.949 30.755 31.700 0.008 0.000 1.048 32 P HA -0.017 4.413 4.420 0.017 0.000 0.232 32 P C -1.054 176.254 177.300 0.014 0.000 1.738 32 P CA -0.135 62.975 63.100 0.016 0.000 0.948 32 P CB -1.556 30.156 31.700 0.020 0.000 1.943 33 E N -0.939 119.268 120.200 0.011 0.000 2.110 33 E HA -0.237 4.119 4.350 0.009 0.000 0.193 33 E C 0.260 176.867 176.600 0.011 0.000 0.988 33 E CA 1.220 57.626 56.400 0.010 0.000 0.804 33 E CB -0.091 29.614 29.700 0.008 0.000 0.745 33 E HN 0.384 8.654 8.360 0.011 0.097 0.458 34 N N 0.051 118.758 118.700 0.012 0.000 2.472 34 N HA 0.201 4.948 4.740 0.011 0.000 0.277 34 N C -1.575 173.945 175.510 0.016 0.000 1.081 34 N CA -1.724 51.334 53.050 0.013 0.000 0.973 34 N CB 0.658 39.154 38.487 0.014 0.000 1.105 34 N HN -0.304 8.060 8.380 0.013 0.024 0.470 35 P HA -0.216 4.213 4.420 0.015 0.000 0.216 35 P C -0.097 177.217 177.300 0.023 0.000 1.157 35 P CA 1.750 64.860 63.100 0.016 0.000 0.880 35 P CB 0.411 32.118 31.700 0.013 0.000 0.791 36 M N -1.297 118.317 119.600 0.024 0.000 3.422 36 M HA 0.035 4.537 4.480 0.037 0.000 0.248 36 M C -0.830 175.490 176.300 0.032 0.000 1.433 36 M CA -0.741 54.578 55.300 0.031 0.000 1.592 36 M CB -1.318 31.300 32.600 0.029 0.000 1.078 36 M HN -0.335 7.967 8.290 0.020 0.000 0.578 37 S N 2.426 118.148 115.700 0.037 0.000 2.600 37 S HA -0.046 4.441 4.470 0.028 0.000 0.265 37 S C 0.800 175.423 174.600 0.039 0.000 1.325 37 S CA -0.875 57.346 58.200 0.035 0.000 1.002 37 S CB 2.211 65.434 63.200 0.039 0.000 0.921 37 S HN -0.406 7.878 8.310 0.040 0.049 0.554 38 A N 3.513 126.351 122.820 0.030 0.000 1.902 38 A HA -0.171 4.163 4.320 0.024 0.000 0.217 38 A C 1.794 179.395 177.584 0.029 0.000 1.181 38 A CA 3.089 55.140 52.037 0.024 0.000 0.623 38 A CB -0.231 18.776 19.000 0.013 0.000 0.818 38 A HN 0.663 8.828 8.150 0.025 0.000 0.443 39 D N -2.472 117.948 120.400 0.034 0.000 2.271 39 D HA -0.052 4.598 4.640 0.017 0.000 0.206 39 D C 1.354 177.710 176.300 0.094 0.000 0.967 39 D CA 1.861 55.884 54.000 0.038 0.000 0.867 39 D CB 0.383 41.196 40.800 0.022 0.000 0.960 39 D HN -0.170 8.220 8.370 0.034 0.000 0.509 40 R N 0.336 120.897 120.500 0.102 0.000 2.091 40 R HA -0.237 4.218 4.340 0.192 0.000 0.238 40 R C 2.229 178.617 176.300 0.146 0.000 1.136 40 R CA 2.863 59.045 56.100 0.136 0.000 0.959 40 R CB -0.606 29.746 30.300 0.087 0.000 0.856 40 R HN -0.045 8.189 8.270 0.075 0.082 0.437 41 V N -2.138 117.841 119.914 0.107 0.000 2.407 41 V HA -0.396 3.791 4.120 0.112 0.000 0.248 41 V C 1.997 178.182 176.094 0.150 0.000 1.055 41 V CA 4.167 66.534 62.300 0.112 0.000 1.049 41 V CB -0.408 31.462 31.823 0.079 0.000 0.662 41 V HN 0.127 8.366 8.190 0.083 0.000 0.455 42 R N -0.756 119.818 120.500 0.123 0.000 2.066 42 R HA -0.356 4.038 4.340 0.089 0.000 0.232 42 R C 2.234 178.663 176.300 0.215 0.000 1.131 42 R CA 3.785 59.948 56.100 0.105 0.000 0.955 42 R CB -0.186 30.118 30.300 0.008 0.000 0.851 42 R HN -0.810 7.396 8.270 0.097 0.123 0.432 43 W N 0.243 121.563 121.300 0.032 0.000 2.342 43 W HA -0.486 4.180 4.660 0.011 0.000 0.297 43 W C 1.734 178.275 176.519 0.037 0.000 1.213 43 W CA 2.622 59.979 57.345 0.020 0.000 1.251 43 W CB 0.270 29.731 29.460 0.003 0.000 1.136 43 W HN 0.285 8.643 8.180 0.296 0.000 0.526 44 E N -2.209 118.194 120.200 0.338 0.000 2.153 44 E HA -0.480 3.932 4.350 0.104 0.000 0.194 44 E C 1.700 178.420 176.600 0.200 0.000 0.988 44 E CA 2.981 59.490 56.400 0.182 0.000 0.811 44 E CB -0.226 29.544 29.700 0.116 0.000 0.746 44 E HN -0.285 8.250 8.360 0.308 0.009 0.466 45 H N -0.139 119.026 119.070 0.158 0.000 2.448 45 H HA -0.072 4.543 4.556 0.098 0.000 0.292 45 H C 2.333 177.753 175.328 0.153 0.000 1.035 45 H CA 3.034 59.154 56.048 0.120 0.000 1.349 45 H CB 0.493 30.305 29.762 0.084 0.000 1.425 45 H HN -0.353 7.967 8.280 0.354 0.173 0.539 46 I N -0.144 120.654 120.570 0.379 0.000 2.286 46 I HA -0.589 3.749 4.170 0.280 0.000 0.248 46 I C 1.813 178.145 176.117 0.358 0.000 1.115 46 I CA 4.087 65.596 61.300 0.348 0.000 1.392 46 I CB -0.604 37.601 38.000 0.343 0.000 1.065 46 I HN 0.189 8.555 8.210 0.401 0.085 0.418 47 Q N -1.163 118.825 119.800 0.314 0.000 2.049 47 Q HA -0.245 4.242 4.340 0.244 0.000 0.198 47 Q C 2.541 178.629 176.000 0.148 0.000 0.971 47 Q CA 3.186 59.104 55.803 0.192 0.000 0.833 47 Q CB -0.431 28.325 28.738 0.030 0.000 0.896 47 Q HN -0.356 7.987 8.270 0.328 0.124 0.434 48 R N -1.156 119.386 120.500 0.071 0.000 2.152 48 R HA -0.254 4.093 4.340 0.011 0.000 0.232 48 R C 2.611 178.923 176.300 0.021 0.000 1.117 48 R CA 2.550 58.652 56.100 0.003 0.000 0.981 48 R CB -0.897 29.347 30.300 -0.094 0.000 0.870 48 R HN -0.529 7.781 8.270 0.067 0.000 0.451 49 I N -0.242 120.373 120.570 0.075 0.000 2.494 49 I HA -0.224 3.976 4.170 0.050 0.000 0.250 49 I C 1.590 177.798 176.117 0.151 0.000 1.112 49 I CA 1.133 62.496 61.300 0.104 0.000 1.438 49 I CB 0.054 38.149 38.000 0.158 0.000 1.111 49 I HN -0.539 7.716 8.210 0.108 0.020 0.431 50 Y N 2.769 123.115 120.300 0.077 0.000 2.256 50 Y HA -0.347 4.245 4.550 0.071 0.000 0.288 50 Y C 1.633 177.560 175.900 0.046 0.000 1.155 50 Y CA 3.239 61.385 58.100 0.076 0.000 1.203 50 Y CB -0.196 38.336 38.460 0.120 0.000 0.980 50 Y HN 0.152 8.534 8.280 0.344 0.105 0.530 51 E N -2.342 117.921 120.200 0.105 0.000 2.046 51 E HA -0.319 4.024 4.350 -0.012 0.000 0.190 51 E C 2.649 179.233 176.600 -0.026 0.000 0.982 51 E CA 2.738 59.148 56.400 0.017 0.000 0.800 51 E CB -0.398 29.324 29.700 0.038 0.000 0.756 51 E HN -0.013 8.432 8.360 0.169 0.016 0.449 52 M N -2.210 117.386 119.600 -0.007 0.000 2.254 52 M HA -0.090 4.379 4.480 -0.019 0.000 0.265 52 M C 1.561 177.843 176.300 -0.029 0.000 1.066 52 M CA 3.172 58.463 55.300 -0.015 0.000 1.123 52 M CB 0.395 32.992 32.600 -0.005 0.000 1.388 52 M HN -0.653 7.566 8.290 0.019 0.082 0.425 53 C N -4.238 115.040 119.300 -0.037 0.000 2.626 53 C HA 0.201 4.642 4.460 -0.033 0.000 0.266 53 C C 0.006 174.936 174.990 -0.101 0.000 1.317 53 C CA -1.070 57.919 59.018 -0.048 0.000 1.716 53 C CB 0.705 28.432 27.740 -0.022 0.000 1.819 53 C HN 0.170 8.386 8.230 -0.024 0.000 0.578 54 D N 2.066 122.382 120.400 -0.141 0.000 2.828 54 D HA -0.415 4.110 4.640 -0.192 0.000 0.241 54 D C -1.378 174.745 176.300 -0.296 0.000 1.142 54 D CA 1.718 55.608 54.000 -0.184 0.000 0.755 54 D CB -1.214 39.522 40.800 -0.107 0.000 1.014 54 D HN -0.437 7.663 8.370 -0.116 0.201 0.420 55 R N -7.747 112.386 120.500 -0.612 0.000 3.878 55 R HA -0.538 2.331 4.340 -2.452 0.000 0.330 55 R C -1.297 174.779 176.300 -0.373 0.000 1.186 55 R CA 1.273 56.785 56.100 -0.981 0.000 0.885 55 R CB -1.937 28.036 30.300 -0.546 0.000 1.377 55 R HN 0.412 8.190 8.270 -0.648 0.104 0.523 56 N N 0.557 119.137 118.700 -0.200 0.000 2.402 56 N HA -0.041 4.687 4.740 -0.019 0.000 0.259 56 N C 0.578 176.135 175.510 0.078 0.000 1.167 56 N CA -0.384 52.646 53.050 -0.033 0.000 0.949 56 N CB -0.368 38.105 38.487 -0.024 0.000 1.212 56 N HN -0.627 7.566 8.380 -0.230 0.049 0.493 57 V N 7.968 127.965 119.914 0.139 0.000 2.626 57 V HA -0.432 3.863 4.120 0.292 0.000 0.252 57 V C 1.080 177.234 176.094 0.099 0.000 1.067 57 V CA 3.186 65.598 62.300 0.186 0.000 1.081 57 V CB -0.166 31.754 31.823 0.161 0.000 0.686 57 V HN 0.050 8.305 8.190 0.109 0.000 0.468 58 S N 0.396 116.131 115.700 0.059 0.000 2.355 58 S HA -0.280 4.199 4.470 0.015 0.000 0.222 58 S C 2.136 176.753 174.600 0.029 0.000 1.031 58 S CA 3.625 61.841 58.200 0.027 0.000 0.993 58 S CB -0.787 62.420 63.200 0.011 0.000 0.859 58 S HN -0.112 8.353 8.310 0.055 -0.121 0.453 59 E N 1.189 121.413 120.200 0.039 0.000 2.077 59 E HA -0.227 4.141 4.350 0.030 0.000 0.193 59 E C 2.226 178.870 176.600 0.072 0.000 0.989 59 E CA 2.947 59.374 56.400 0.044 0.000 0.800 59 E CB -0.327 29.396 29.700 0.038 0.000 0.746 59 E HN -0.381 8.336 8.360 0.038 -0.334 0.452 60 T N 2.125 116.744 114.554 0.109 0.000 2.652 60 T HA -0.411 4.041 4.350 0.170 0.000 0.267 60 T C 1.848 176.605 174.700 0.095 0.000 1.039 60 T CA 4.795 66.984 62.100 0.149 0.000 1.153 60 T CB -0.358 68.652 68.868 0.237 0.000 0.863 60 T HN -0.326 7.982 8.240 0.114 0.000 0.428 61 A N 0.514 123.367 122.820 0.055 0.000 1.933 61 A HA -0.195 4.123 4.320 -0.003 0.000 0.218 61 A C 1.955 179.535 177.584 -0.007 0.000 1.175 61 A CA 2.606 54.648 52.037 0.009 0.000 0.628 61 A CB -0.670 18.327 19.000 -0.005 0.000 0.814 61 A HN 0.145 8.335 8.150 0.065 0.000 0.444 62 R N -1.653 118.847 120.500 0.000 0.000 2.115 62 R HA -0.182 4.139 4.340 -0.032 0.000 0.226 62 R C 2.220 178.520 176.300 0.000 0.000 1.100 62 R CA 1.608 57.700 56.100 -0.012 0.000 0.980 62 R CB -0.283 30.011 30.300 -0.010 0.000 0.875 62 R HN -0.272 7.904 8.270 0.015 0.102 0.445 63 R N -1.548 118.973 120.500 0.036 0.000 2.240 63 R HA -0.169 4.204 4.340 0.055 0.000 0.203 63 R C 1.509 177.793 176.300 -0.027 0.000 1.011 63 R CA 2.149 58.291 56.100 0.070 0.000 1.007 63 R CB -0.156 30.242 30.300 0.164 0.000 0.911 63 R HN -0.006 8.180 8.270 0.052 0.116 0.468 64 L N -2.597 118.598 121.223 -0.046 0.000 2.554 64 L HA 0.010 4.137 4.340 -0.356 0.000 0.225 64 L C -0.793 175.997 176.870 -0.134 0.000 1.104 64 L CA -0.059 54.692 54.840 -0.148 0.000 0.866 64 L CB -0.229 41.799 42.059 -0.051 0.000 1.047 64 L HN -0.094 7.981 8.230 0.004 0.157 0.468 65 N N -1.542 117.108 118.700 -0.084 0.000 2.663 65 N HA -0.363 4.348 4.740 -0.048 0.000 0.263 65 N C -1.843 173.641 175.510 -0.044 0.000 1.109 65 N CA 1.109 54.123 53.050 -0.061 0.000 0.701 65 N CB -1.587 36.858 38.487 -0.069 0.000 0.879 65 N HN -0.577 7.572 8.380 -0.062 0.193 0.550 66 M N -4.662 114.918 119.600 -0.032 0.000 2.949 66 M HA 0.296 4.787 4.480 0.018 0.000 0.270 66 M C -2.886 173.419 176.300 0.009 0.000 1.221 66 M CA -0.743 54.555 55.300 -0.003 0.000 0.818 66 M CB 2.439 35.025 32.600 -0.023 0.000 1.635 66 M HN -0.124 8.142 8.290 -0.039 0.000 0.492 67 H N 0.544 119.591 119.070 -0.039 0.000 2.551 67 H HA 0.151 4.694 4.556 -0.022 0.000 0.358 67 H C 1.170 176.480 175.328 -0.030 0.000 1.151 67 H CA 0.258 56.288 56.048 -0.030 0.000 1.374 67 H CB 2.464 32.208 29.762 -0.030 0.000 1.473 67 H HN -0.119 8.255 8.280 0.156 0.000 0.574 68 R N 3.822 124.335 120.500 0.022 0.000 2.105 68 R HA -0.333 4.012 4.340 0.008 0.000 0.239 68 R C 1.785 178.116 176.300 0.052 0.000 1.135 68 R CA 3.423 59.539 56.100 0.027 0.000 0.967 68 R CB -0.342 29.966 30.300 0.013 0.000 0.861 68 R HN 0.567 8.769 8.270 -0.112 0.000 0.442 69 R N -4.047 116.512 120.500 0.099 0.000 2.096 69 R HA -0.135 4.222 4.340 0.029 0.000 0.235 69 R C 2.344 178.644 176.300 0.001 0.000 1.127 69 R CA 2.598 58.724 56.100 0.045 0.000 0.968 69 R CB -1.243 29.079 30.300 0.037 0.000 0.861 69 R HN 0.326 8.702 8.270 0.191 0.009 0.440 70 T N 3.354 117.915 114.554 0.011 0.000 2.652 70 T HA -0.314 3.998 4.350 -0.064 0.000 0.267 70 T C 1.907 176.544 174.700 -0.104 0.000 1.039 70 T CA 4.649 66.721 62.100 -0.047 0.000 1.153 70 T CB -0.574 68.278 68.868 -0.027 0.000 0.863 70 T HN -0.454 7.709 8.240 0.074 0.121 0.428 71 L N 1.188 122.361 121.223 -0.084 0.000 2.012 71 L HA -0.310 3.905 4.340 -0.209 0.000 0.210 71 L C 1.674 178.464 176.870 -0.133 0.000 1.073 71 L CA 3.152 57.916 54.840 -0.127 0.000 0.748 71 L CB -1.267 40.764 42.059 -0.047 0.000 0.891 71 L HN -0.439 7.769 8.230 -0.037 0.000 0.431 72 Q N -0.777 118.986 119.800 -0.062 0.000 2.030 72 Q HA -0.451 3.871 4.340 -0.030 0.000 0.204 72 Q C 2.293 178.254 176.000 -0.066 0.000 0.986 72 Q CA 3.809 59.587 55.803 -0.041 0.000 0.843 72 Q CB -0.125 28.611 28.738 -0.004 0.000 0.904 72 Q HN 0.055 8.304 8.270 -0.034 0.000 0.420 73 R N -0.480 119.975 120.500 -0.076 0.000 2.096 73 R HA -0.277 4.033 4.340 -0.050 0.000 0.235 73 R C 2.581 178.809 176.300 -0.120 0.000 1.127 73 R CA 2.227 58.281 56.100 -0.078 0.000 0.968 73 R CB -0.622 29.634 30.300 -0.073 0.000 0.861 73 R HN 0.211 8.329 8.270 -0.068 0.111 0.440 74 I N -0.958 119.480 120.570 -0.219 0.000 2.226 74 I HA -0.478 3.497 4.170 -0.325 0.000 0.245 74 I C 1.699 177.660 176.117 -0.259 0.000 1.100 74 I CA 3.927 64.995 61.300 -0.388 0.000 1.374 74 I CB -0.077 37.489 38.000 -0.724 0.000 1.057 74 I HN -0.359 7.713 8.210 -0.217 0.008 0.413 75 L N -2.569 118.546 121.223 -0.181 0.000 2.072 75 L HA -0.304 4.121 4.340 0.142 0.000 0.205 75 L C 2.425 179.314 176.870 0.032 0.000 1.079 75 L CA 2.612 57.442 54.840 -0.017 0.000 0.752 75 L CB -0.380 41.626 42.059 -0.088 0.000 0.906 75 L HN -0.288 7.736 8.230 -0.217 0.076 0.436 76 A N -1.861 120.956 122.820 -0.005 0.000 2.066 76 A HA -0.045 4.409 4.320 0.024 -0.120 0.218 76 A C 0.853 178.450 177.584 0.022 0.000 1.157 76 A CA 2.114 54.158 52.037 0.012 0.000 0.670 76 A CB 0.033 19.032 19.000 -0.001 0.000 0.804 76 A HN 0.379 8.287 8.150 -0.042 0.217 0.453 77 K N -3.814 116.599 120.400 0.021 0.000 2.418 77 K HA -0.048 4.287 4.320 0.025 0.000 0.195 77 K C 0.910 177.553 176.600 0.072 0.000 1.035 77 K CA 1.330 57.638 56.287 0.035 0.000 1.003 77 K CB -0.289 32.223 32.500 0.020 0.000 0.793 77 K HN -0.174 8.050 8.250 0.001 0.026 0.494 78 R N -3.743 116.822 120.500 0.107 0.000 2.437 78 R HA 0.184 4.580 4.340 0.093 0.000 0.257 78 R C -0.039 176.307 176.300 0.076 0.000 0.927 78 R CA -0.145 56.026 56.100 0.118 0.000 1.078 78 R CB 0.563 30.991 30.300 0.213 0.000 1.161 78 R HN -0.440 7.729 8.270 0.108 0.166 0.529 79 S N -0.548 115.189 115.700 0.063 0.000 2.556 79 S HA 0.346 4.841 4.470 0.041 0.000 0.271 79 S C -1.854 172.769 174.600 0.038 0.000 1.135 79 S CA -1.908 56.321 58.200 0.048 0.000 0.858 79 S CB 2.230 65.463 63.200 0.055 0.000 1.114 79 S HN -0.742 7.438 8.310 0.062 0.167 0.468 80 P HA 0.231 4.665 4.420 0.024 0.000 0.259 80 P C -1.564 175.753 177.300 0.028 0.000 1.480 80 P CA 0.151 63.267 63.100 0.027 0.000 0.842 80 P CB -0.735 30.979 31.700 0.023 0.000 1.513 81 R N 0.000 120.520 120.500 0.034 0.000 2.786 81 R HA 0.000 4.360 4.340 0.033 0.000 0.208 81 R CA 0.000 56.122 56.100 0.037 0.000 0.921 81 R CB 0.000 30.331 30.300 0.051 0.000 0.687 81 R HN 0.000 8.150 8.270 0.036 0.142 0.535