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 2yrd_1_A DATA FIRST_RESID 50 DATA SEQUENCE GSSGSSGEPV LCSRTTCRAA LNPLCQVDYR AKLWACNFCY QRNQFPPSYA DATA SEQUENCE GISELNQPA 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 50 G HA2 0.000 nan 3.960 nan 0.000 0.244 50 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 50 G C 0.000 174.896 174.900 -0.006 0.000 0.946 50 G CA 0.000 45.096 45.100 -0.008 0.000 0.502 51 S N 0.919 116.615 115.700 -0.006 0.000 2.515 51 S HA -0.025 4.443 4.470 -0.005 0.000 0.285 51 S C 0.850 175.447 174.600 -0.005 0.000 1.265 51 S CA 1.128 59.325 58.200 -0.005 0.000 1.079 51 S CB 0.356 63.554 63.200 -0.005 0.000 0.877 51 S HN -0.313 7.993 8.310 -0.006 0.000 0.493 52 S N 3.316 119.013 115.700 -0.005 0.000 3.614 52 S HA -0.205 4.263 4.470 -0.004 0.000 0.360 52 S C -0.418 174.178 174.600 -0.005 0.000 1.023 52 S CA 0.773 58.970 58.200 -0.004 0.000 1.114 52 S CB -0.223 62.974 63.200 -0.004 0.000 0.907 52 S HN 0.329 8.636 8.310 -0.004 0.000 0.470 53 G N 0.415 109.211 108.800 -0.006 0.000 3.257 53 G HA2 0.238 4.193 3.960 -0.008 0.000 0.205 53 G HA3 0.238 4.192 3.960 -0.009 0.000 0.205 53 G C -1.936 172.959 174.900 -0.008 0.000 1.234 53 G CA -0.819 44.277 45.100 -0.008 0.000 0.918 53 G HN -0.550 7.729 8.290 -0.006 0.007 0.602 54 S N -0.231 115.462 115.700 -0.010 0.000 2.509 54 S HA 0.050 4.515 4.470 -0.008 0.000 0.287 54 S C 1.034 175.630 174.600 -0.008 0.000 1.248 54 S CA 0.573 58.767 58.200 -0.010 0.000 1.089 54 S CB -0.010 63.181 63.200 -0.015 0.000 0.900 54 S HN 0.136 8.438 8.310 -0.012 0.000 0.496 55 S N 8.097 123.793 115.700 -0.005 0.000 2.371 55 S HA -0.131 4.336 4.470 -0.004 0.000 0.224 55 S C 0.752 175.350 174.600 -0.003 0.000 1.029 55 S CA 0.692 58.889 58.200 -0.004 0.000 0.978 55 S CB 0.294 63.493 63.200 -0.002 0.000 0.833 55 S HN 0.324 8.631 8.310 -0.004 0.000 0.466 56 G N 1.106 109.905 108.800 -0.002 0.000 2.778 56 G HA2 -0.182 3.779 3.960 0.002 0.000 0.686 56 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.686 56 G C -1.917 172.984 174.900 0.001 0.000 1.309 56 G CA -0.298 44.802 45.100 -0.000 0.000 0.904 56 G HN -0.382 7.907 8.290 -0.002 0.000 0.593 57 E N 1.933 122.135 120.200 0.004 0.000 2.288 57 E HA 0.344 4.693 4.350 -0.002 0.000 0.268 57 E C -2.385 174.212 176.600 -0.006 0.000 0.885 57 E CA -3.239 53.162 56.400 0.001 0.000 0.767 57 E CB 1.529 31.232 29.700 0.006 0.000 1.220 57 E HN -0.045 8.320 8.360 0.008 0.000 0.427 58 P HA 0.135 4.534 4.420 -0.036 0.000 0.272 58 P C -0.930 176.346 177.300 -0.040 0.000 1.223 58 P CA -0.699 62.383 63.100 -0.029 0.000 0.784 58 P CB 0.847 32.531 31.700 -0.026 0.000 0.923 59 V N 2.060 121.926 119.914 -0.080 0.000 2.293 59 V HA 0.170 4.253 4.120 -0.062 0.000 0.275 59 V C -1.193 174.831 176.094 -0.116 0.000 1.021 59 V CA -0.834 61.399 62.300 -0.112 0.000 0.815 59 V CB -0.801 30.894 31.823 -0.214 0.000 1.025 59 V HN 0.312 8.444 8.190 -0.096 0.000 0.448 60 L N 5.327 126.529 121.223 -0.035 0.000 2.307 60 L HA 0.158 4.490 4.340 -0.014 0.000 0.282 60 L C -0.225 176.702 176.870 0.095 0.000 1.051 60 L CA -1.685 53.160 54.840 0.009 0.000 0.804 60 L CB 1.019 43.087 42.059 0.015 0.000 1.197 60 L HN -0.046 8.174 8.230 -0.016 0.000 0.431 61 C N 2.745 122.155 119.300 0.184 0.000 2.522 61 C HA -0.314 4.520 4.460 0.622 0.000 0.394 61 C C 1.822 176.913 174.990 0.168 0.000 1.359 61 C CA 1.716 60.930 59.018 0.327 0.000 1.667 61 C CB 0.557 28.469 27.740 0.286 0.000 2.595 61 C HN 0.091 8.300 8.230 0.144 0.107 0.604 62 S N 5.172 120.950 115.700 0.131 0.000 2.351 62 S HA -0.311 4.199 4.470 0.067 0.000 0.220 62 S C 0.425 175.045 174.600 0.035 0.000 1.035 62 S CA 2.922 61.157 58.200 0.058 0.000 1.031 62 S CB 0.377 63.582 63.200 0.009 0.000 0.928 62 S HN 0.256 8.780 8.310 0.139 -0.131 0.433 63 R N 0.945 121.458 120.500 0.021 0.000 2.566 63 R HA -0.135 4.209 4.340 0.007 0.000 0.273 63 R C 1.093 177.405 176.300 0.021 0.000 0.981 63 R CA 0.506 56.615 56.100 0.015 0.000 1.091 63 R CB 0.724 31.031 30.300 0.011 0.000 0.924 63 R HN 0.067 8.343 8.270 0.009 0.000 0.411 64 T N 4.854 119.416 114.554 0.012 0.000 2.732 64 T HA -0.246 4.112 4.350 0.013 0.000 0.261 64 T C 0.512 175.214 174.700 0.003 0.000 1.040 64 T CA 2.701 64.807 62.100 0.009 0.000 1.145 64 T CB -0.607 68.264 68.868 0.005 0.000 0.866 64 T HN 0.307 8.552 8.240 0.008 0.000 0.427 65 T N -1.387 113.167 114.554 -0.001 0.000 2.759 65 T HA -0.159 4.182 4.350 -0.015 0.000 0.269 65 T C 0.404 175.093 174.700 -0.017 0.000 1.042 65 T CA 1.828 63.922 62.100 -0.010 0.000 1.140 65 T CB -0.358 68.505 68.868 -0.009 0.000 0.864 65 T HN -0.272 7.969 8.240 0.002 0.000 0.455 66 C N 1.025 120.325 119.300 -0.000 0.000 2.675 66 C HA -0.094 4.348 4.460 -0.030 0.000 0.285 66 C C 0.211 175.209 174.990 0.014 0.000 1.282 66 C CA 0.349 59.370 59.018 0.006 0.000 1.708 66 C CB -0.127 27.644 27.740 0.050 0.000 2.134 66 C HN -0.402 7.822 8.230 0.009 0.011 0.494 67 R N -3.037 117.488 120.500 0.042 0.000 3.387 67 R HA -0.480 4.076 4.340 0.065 -0.177 0.254 67 R C -1.619 174.708 176.300 0.046 0.000 1.006 67 R CA 0.599 56.726 56.100 0.044 0.000 0.677 67 R CB -3.283 27.027 30.300 0.017 0.000 1.063 67 R HN -0.145 8.154 8.270 0.049 0.000 0.453 68 A N -2.228 120.646 122.820 0.089 0.000 2.354 68 A HA 0.036 4.384 4.320 0.047 0.000 0.281 68 A C -0.409 177.218 177.584 0.072 0.000 1.174 68 A CA -0.436 51.661 52.037 0.099 0.000 0.828 68 A CB 0.795 19.922 19.000 0.212 0.000 1.099 68 A HN -0.672 7.538 8.150 0.124 0.014 0.516 69 A N 4.750 127.581 122.820 0.019 0.000 2.475 69 A HA -0.102 4.312 4.320 -0.063 -0.132 0.239 69 A C -0.234 177.289 177.584 -0.101 0.000 1.087 69 A CA -0.192 51.820 52.037 -0.043 0.000 0.779 69 A CB 0.448 19.428 19.000 -0.033 0.000 1.036 69 A HN 0.318 8.481 8.150 0.022 0.000 0.506 70 L N -0.099 121.002 121.223 -0.205 0.000 2.530 70 L HA -0.049 4.025 4.340 -0.444 0.000 0.273 70 L C -1.111 175.666 176.870 -0.156 0.000 1.141 70 L CA 0.423 55.079 54.840 -0.306 0.000 0.905 70 L CB -0.253 41.584 42.059 -0.370 0.000 1.202 70 L HN 0.113 8.230 8.230 -0.188 0.000 0.473 71 N N 6.173 124.803 118.700 -0.116 0.000 2.328 71 N HA 0.414 5.128 4.740 -0.043 0.000 0.299 71 N C -1.204 174.277 175.510 -0.049 0.000 1.179 71 N CA -3.122 49.898 53.050 -0.051 0.000 0.793 71 N CB 0.499 38.983 38.487 -0.005 0.000 1.366 71 N HN -0.400 7.899 8.380 -0.135 0.000 0.493 72 P HA -0.034 4.382 4.420 -0.007 0.000 0.239 72 P C -0.833 176.453 177.300 -0.022 0.000 1.184 72 P CA 0.776 63.869 63.100 -0.012 0.000 0.760 72 P CB 0.193 31.895 31.700 0.004 0.000 0.884 73 L N -3.554 117.644 121.223 -0.042 0.000 2.162 73 L HA -0.015 4.288 4.340 -0.061 0.000 0.205 73 L C 0.564 177.377 176.870 -0.094 0.000 1.086 73 L CA 0.836 55.629 54.840 -0.078 0.000 0.778 73 L CB 0.055 42.040 42.059 -0.124 0.000 0.928 73 L HN -0.673 7.532 8.230 -0.040 0.000 0.446 74 C N -1.347 117.912 119.300 -0.068 0.000 2.689 74 C HA -0.187 4.211 4.460 -0.103 0.000 0.409 74 C C -0.470 174.532 174.990 0.020 0.000 1.293 74 C CA 1.118 60.124 59.018 -0.020 0.000 2.136 74 C CB 1.061 28.884 27.740 0.137 0.000 2.719 74 C HN -0.602 7.805 8.230 -0.054 -0.209 0.644 75 Q N 2.759 122.580 119.800 0.035 0.000 2.402 75 Q HA -0.016 4.339 4.340 0.024 0.000 0.238 75 Q C -1.393 174.657 176.000 0.084 0.000 1.126 75 Q CA -0.364 55.465 55.803 0.043 0.000 0.904 75 Q CB -0.778 27.984 28.738 0.040 0.000 1.357 75 Q HN 0.262 8.539 8.270 0.012 0.000 0.491 76 V N 6.946 126.876 119.914 0.027 0.000 2.372 76 V HA -0.127 4.092 4.120 0.166 0.000 0.261 76 V C -0.887 175.148 176.094 -0.099 0.000 1.055 76 V CA 0.178 62.457 62.300 -0.036 0.000 0.930 76 V CB 0.252 31.884 31.823 -0.317 0.000 1.031 76 V HN 0.067 8.254 8.190 -0.005 0.000 0.479 77 D N 9.296 129.718 120.400 0.037 0.000 2.619 77 D HA 0.064 4.720 4.640 0.026 0.000 0.224 77 D C 0.453 176.756 176.300 0.006 0.000 1.133 77 D CA -1.329 52.691 54.000 0.033 0.000 1.017 77 D CB -0.796 40.041 40.800 0.063 0.000 1.077 77 D HN 0.441 8.804 8.370 0.155 0.100 0.503 78 Y N 2.537 122.848 120.300 0.017 0.000 2.298 78 Y HA -0.444 3.927 4.550 -0.299 0.000 0.287 78 Y C 2.160 177.975 175.900 -0.141 0.000 1.164 78 Y CA 3.241 61.264 58.100 -0.128 0.000 1.229 78 Y CB -0.240 38.176 38.460 -0.073 0.000 0.977 78 Y HN -0.238 7.974 8.280 -0.043 0.042 0.538 79 R N 0.034 120.584 120.500 0.084 0.000 2.062 79 R HA -0.192 4.161 4.340 0.022 0.000 0.229 79 R C 0.510 176.809 176.300 -0.002 0.000 1.128 79 R CA 2.018 58.137 56.100 0.031 0.000 0.960 79 R CB 0.000 30.322 30.300 0.037 0.000 0.855 79 R HN -0.175 8.127 8.270 0.104 0.031 0.432 80 A N -2.222 120.601 122.820 0.005 0.000 2.532 80 A HA 0.183 4.501 4.320 -0.003 0.000 0.273 80 A C -1.083 176.500 177.584 -0.001 0.000 1.342 80 A CA -1.331 50.708 52.037 0.004 0.000 0.929 80 A CB -0.258 18.754 19.000 0.019 0.000 1.051 80 A HN -0.308 8.119 8.150 0.022 -0.263 0.521 81 K N -3.159 117.190 120.400 -0.085 0.000 3.264 81 K HA -0.350 3.620 4.320 -0.582 0.000 0.267 81 K C -1.546 175.159 176.600 0.176 0.000 0.886 81 K CA 0.996 57.159 56.287 -0.206 0.000 0.665 81 K CB -2.691 29.709 32.500 -0.166 0.000 1.447 81 K HN -0.424 7.662 8.250 -0.100 0.104 0.464 82 L N -4.521 116.886 121.223 0.306 0.000 2.397 82 L HA 0.580 5.254 4.340 0.556 0.000 0.251 82 L C -1.788 175.389 176.870 0.512 0.000 1.064 82 L CA -1.626 53.466 54.840 0.420 0.000 0.859 82 L CB 5.209 47.345 42.059 0.128 0.000 1.468 82 L HN -0.070 8.140 8.230 0.157 0.113 0.411 83 W N -3.943 117.400 121.300 0.072 0.000 3.268 83 W HA 0.612 5.455 4.660 -0.023 -0.197 0.330 83 W C -2.878 173.603 176.519 -0.064 0.000 1.074 83 W CA -1.379 55.944 57.345 -0.037 0.000 1.263 83 W CB 1.074 30.439 29.460 -0.159 0.000 1.250 83 W HN -0.165 7.943 8.180 -0.120 0.000 0.425 84 A N 4.995 127.768 122.820 -0.078 0.000 2.363 84 A HA 0.229 4.468 4.320 -0.377 -0.145 0.270 84 A C -1.504 176.003 177.584 -0.128 0.000 1.121 84 A CA -1.382 50.543 52.037 -0.187 0.000 0.800 84 A CB 1.353 20.330 19.000 -0.037 0.000 1.052 84 A HN 0.756 8.931 8.150 0.042 0.000 0.493 85 C N 3.602 122.745 119.300 -0.261 0.000 2.604 85 C HA -0.011 4.488 4.460 0.064 0.000 0.396 85 C C 1.633 176.350 174.990 -0.454 0.000 1.282 85 C CA -0.272 58.645 59.018 -0.169 0.000 2.292 85 C CB 0.874 28.533 27.740 -0.134 0.000 2.633 85 C HN 0.126 8.147 8.230 -0.348 0.000 0.620 86 N N 5.503 123.897 118.700 -0.510 0.000 2.373 86 N HA -0.052 4.045 4.740 -1.071 0.000 0.181 86 N C -0.448 174.453 175.510 -1.015 0.000 1.082 86 N CA 2.017 54.541 53.050 -0.877 0.000 0.885 86 N CB 0.196 38.258 38.487 -0.708 0.000 0.977 86 N HN 0.098 8.295 8.380 -0.304 0.000 0.462 87 F N -1.160 118.561 119.950 -0.382 0.000 2.394 87 F HA 0.139 4.574 4.527 -0.155 0.000 0.269 87 F C 1.684 177.415 175.800 -0.114 0.000 1.012 87 F CA 1.950 59.835 58.000 -0.192 0.000 1.138 87 F CB 0.290 39.242 39.000 -0.081 0.000 1.140 87 F HN -0.715 7.362 8.300 -0.301 0.043 0.623 88 C N -2.721 116.668 119.300 0.148 0.000 2.432 88 C HA -0.160 4.385 4.460 0.142 0.000 0.282 88 C C -0.369 174.706 174.990 0.141 0.000 1.388 88 C CA 0.279 59.366 59.018 0.115 0.000 1.777 88 C CB -0.067 27.713 27.740 0.067 0.000 1.882 88 C HN 0.040 8.389 8.230 0.199 0.000 0.520 89 Y N -1.093 119.203 120.300 -0.006 0.000 3.234 89 Y HA -0.383 4.377 4.550 -0.077 -0.256 0.207 89 Y C -1.518 174.320 175.900 -0.103 0.000 1.316 89 Y CA 0.965 59.029 58.100 -0.059 0.000 1.309 89 Y CB -2.437 35.999 38.460 -0.039 0.000 1.408 89 Y HN -0.217 7.914 8.280 -0.175 0.044 0.544 90 Q N -1.002 118.758 119.800 -0.066 0.000 2.337 90 Q HA 0.262 4.555 4.340 -0.078 0.000 0.266 90 Q C -0.712 175.097 176.000 -0.318 0.000 1.023 90 Q CA -1.261 54.457 55.803 -0.143 0.000 0.829 90 Q CB 2.565 31.224 28.738 -0.132 0.000 1.306 90 Q HN -0.670 7.522 8.270 -0.131 0.000 0.449 91 R N 6.900 127.244 120.500 -0.259 0.000 2.248 91 R HA 0.021 4.088 4.340 -0.457 0.000 0.328 91 R C -1.014 175.052 176.300 -0.390 0.000 1.067 91 R CA 0.142 56.040 56.100 -0.336 0.000 0.924 91 R CB 0.050 30.243 30.300 -0.179 0.000 1.013 91 R HN 0.334 8.505 8.270 -0.165 0.000 0.454 92 N N 4.374 122.673 118.700 -0.669 0.000 2.314 92 N HA 0.242 4.830 4.740 -0.254 0.000 0.304 92 N C -1.216 174.153 175.510 -0.235 0.000 1.073 92 N CA -0.620 52.153 53.050 -0.462 0.000 0.822 92 N CB 3.214 41.393 38.487 -0.514 0.000 1.280 92 N HN -0.301 7.456 8.380 -1.039 0.000 0.489 93 Q N 0.282 120.070 119.800 -0.020 0.000 2.306 93 Q HA 0.105 4.545 4.340 0.167 0.000 0.241 93 Q C 0.637 176.755 176.000 0.197 0.000 0.948 93 Q CA 0.214 56.088 55.803 0.118 0.000 0.886 93 Q CB 1.231 30.023 28.738 0.090 0.000 1.227 93 Q HN 0.315 8.568 8.270 -0.027 0.000 0.457 94 F N 3.474 123.490 119.950 0.110 0.000 2.459 94 F HA 0.027 4.646 4.527 0.152 0.000 0.346 94 F C -0.584 175.251 175.800 0.058 0.000 1.128 94 F CA -1.118 56.926 58.000 0.074 0.000 1.268 94 F CB -0.345 38.602 39.000 -0.088 0.000 1.161 94 F HN -0.303 8.305 8.300 0.512 0.000 0.583 95 P HA 0.275 4.783 4.420 0.147 0.000 0.272 95 P C -1.564 175.887 177.300 0.252 0.000 1.230 95 P CA -1.524 61.691 63.100 0.192 0.000 0.788 95 P CB -0.633 31.164 31.700 0.161 0.000 0.949 96 P HA -0.054 4.493 4.420 0.211 0.000 0.219 96 P C -0.357 177.081 177.300 0.231 0.000 1.150 96 P CA 1.315 64.533 63.100 0.198 0.000 0.814 96 P CB 0.106 31.880 31.700 0.123 0.000 0.787 97 S N 0.006 115.821 115.700 0.191 0.000 2.460 97 S HA 0.222 4.741 4.470 0.081 0.000 0.211 97 S C -0.621 174.067 174.600 0.145 0.000 1.312 97 S CA -1.171 57.102 58.200 0.121 0.000 1.256 97 S CB -0.727 62.512 63.200 0.066 0.000 1.086 97 S HN 0.020 8.412 8.310 0.172 0.021 0.507 98 Y N 0.669 121.025 120.300 0.094 0.000 2.976 98 Y HA -0.059 4.552 4.550 0.101 0.000 0.389 98 Y C -2.046 173.903 175.900 0.083 0.000 1.072 98 Y CA -2.096 56.076 58.100 0.120 0.000 1.809 98 Y CB -2.425 36.174 38.460 0.232 0.000 1.736 98 Y HN -0.380 8.157 8.280 0.522 0.057 0.471 99 A N 0.387 123.086 122.820 -0.203 0.000 1.983 99 A HA 0.157 4.270 4.320 -0.346 0.000 0.207 99 A C 0.531 178.060 177.584 -0.092 0.000 1.412 99 A CA -0.104 51.792 52.037 -0.236 0.000 0.750 99 A CB 1.142 20.008 19.000 -0.223 0.000 1.047 99 A HN -0.761 7.232 8.150 -0.085 0.107 0.504 100 G N -1.015 107.755 108.800 -0.049 0.000 2.513 100 G HA2 -0.271 3.672 3.960 -0.030 0.000 0.219 100 G HA3 -0.271 3.682 3.960 -0.013 0.000 0.219 100 G C 0.352 175.248 174.900 -0.008 0.000 1.160 100 G CA 1.028 46.114 45.100 -0.023 0.000 0.767 100 G HN 0.085 8.346 8.290 -0.047 0.000 0.571 101 I N 0.106 120.684 120.570 0.014 0.000 3.136 101 I HA -0.322 3.856 4.170 0.014 0.000 0.298 101 I C 0.919 177.049 176.117 0.022 0.000 1.232 101 I CA 0.410 61.726 61.300 0.027 0.000 1.379 101 I CB -0.709 37.330 38.000 0.065 0.000 1.411 101 I HN -0.191 8.029 8.210 0.023 0.003 0.532 102 S N 8.179 123.885 115.700 0.010 0.000 2.368 102 S HA -0.451 4.020 4.470 0.001 0.000 0.224 102 S C 2.070 176.681 174.600 0.018 0.000 1.029 102 S CA 3.658 61.862 58.200 0.007 0.000 0.988 102 S CB 0.124 63.325 63.200 0.001 0.000 0.838 102 S HN 0.465 8.778 8.310 0.005 0.000 0.462 103 E N -0.017 120.196 120.200 0.021 0.000 2.049 103 E HA -0.304 4.061 4.350 0.025 0.000 0.198 103 E C 1.933 178.574 176.600 0.069 0.000 1.007 103 E CA 3.029 59.448 56.400 0.032 0.000 0.809 103 E CB -0.338 29.370 29.700 0.013 0.000 0.749 103 E HN 0.243 8.611 8.360 0.013 0.000 0.450 104 L N -4.069 117.216 121.223 0.102 0.000 1.970 104 L HA -0.359 4.135 4.340 0.257 0.000 0.212 104 L C 1.955 178.878 176.870 0.088 0.000 1.071 104 L CA 2.332 57.279 54.840 0.179 0.000 0.751 104 L CB -0.076 42.145 42.059 0.269 0.000 0.889 104 L HN -0.376 7.905 8.230 0.085 0.000 0.432 105 N N -2.830 115.897 118.700 0.046 0.000 2.073 105 N HA -0.284 4.445 4.740 -0.018 0.000 0.199 105 N C 0.800 176.301 175.510 -0.015 0.000 1.023 105 N CA 2.429 55.477 53.050 -0.002 0.000 0.880 105 N CB 0.180 38.660 38.487 -0.012 0.000 1.052 105 N HN -0.666 7.745 8.380 0.051 0.000 0.449 106 Q N -0.864 118.938 119.800 0.003 0.000 2.636 106 Q HA 0.353 4.682 4.340 -0.019 0.000 0.233 106 Q C -2.301 173.710 176.000 0.018 0.000 1.143 106 Q CA -2.964 52.838 55.803 -0.002 0.000 0.969 106 Q CB 0.811 29.550 28.738 0.002 0.000 1.185 106 Q HN -0.660 7.621 8.270 0.016 -0.001 0.546 107 P HA 0.041 4.546 4.420 0.142 0.000 0.271 107 P C -1.162 176.175 177.300 0.062 0.000 1.233 107 P CA -0.125 63.007 63.100 0.053 0.000 0.764 107 P CB 0.694 32.335 31.700 -0.097 0.000 0.825 108 A N 0.000 122.875 122.820 0.091 0.000 0.000 108 A HA 0.000 4.346 4.320 0.044 0.000 0.000 108 A CA 0.000 52.076 52.037 0.064 0.000 0.000 108 A CB 0.000 19.030 19.000 0.050 0.000 0.000 108 A HN 0.000 8.220 8.150 0.117 0.000 0.000