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 1pe4_1_A DATA FIRST_RESID 1 DATA SEQUENCE RDGYPLASNG cKFGcSGLGE NNPTcNHVcE KKAGSDYGYc YAWTcYcEHV DATA SEQUENCE AEGTVLWGDS GTGPcRS 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 R HA 0.000 4.399 4.340 0.099 0.000 0.208 1 R C 0.000 176.397 176.300 0.161 0.000 0.893 1 R CA 0.000 56.181 56.100 0.134 0.000 0.921 1 R CB 0.000 30.350 30.300 0.084 0.000 0.687 2 D N 3.343 123.808 120.400 0.109 0.000 2.364 2 D HA -0.176 4.505 4.640 0.069 0.000 0.236 2 D C 0.107 176.524 176.300 0.196 0.000 1.221 2 D CA 1.163 55.237 54.000 0.124 0.000 0.891 2 D CB 0.761 41.619 40.800 0.097 0.000 1.190 2 D HN 0.112 8.531 8.370 0.081 0.000 0.449 3 G N -2.192 106.796 108.800 0.313 0.000 4.928 3 G HA2 0.281 4.324 3.960 0.138 0.000 0.321 3 G HA3 0.281 4.450 3.960 0.203 -0.088 0.321 3 G C -2.162 172.870 174.900 0.220 0.000 1.455 3 G CA -0.223 45.012 45.100 0.226 0.000 1.081 3 G HN 0.029 8.578 8.290 0.431 0.000 0.569 4 Y N -0.640 119.756 120.300 0.159 0.000 2.716 4 Y HA 0.386 5.244 4.550 0.514 0.000 0.260 4 Y C -1.375 174.630 175.900 0.175 0.000 1.141 4 Y CA -2.294 56.000 58.100 0.322 0.000 1.168 4 Y CB -0.436 38.222 38.460 0.329 0.000 1.189 4 Y HN -0.277 8.242 8.280 0.398 0.000 0.549 5 P HA -0.002 4.474 4.420 0.094 0.000 0.235 5 P C -0.876 176.402 177.300 -0.037 0.000 1.177 5 P CA 0.509 63.629 63.100 0.033 0.000 0.785 5 P CB 0.363 32.040 31.700 -0.040 0.000 0.885 6 L N -7.958 113.145 121.223 -0.201 0.000 3.739 6 L HA -0.447 3.611 4.340 -0.470 0.000 0.442 6 L C -0.794 175.991 176.870 -0.142 0.000 1.241 6 L CA 0.190 54.877 54.840 -0.255 0.000 0.819 6 L CB -2.525 39.499 42.059 -0.058 0.000 1.679 6 L HN -0.494 7.514 8.230 -0.304 0.039 0.889 7 A N -3.263 119.411 122.820 -0.244 0.000 1.881 7 A HA -0.377 3.948 4.320 0.009 0.000 0.219 7 A C 1.123 178.838 177.584 0.217 0.000 1.215 7 A CA 2.035 53.974 52.037 -0.162 0.000 0.648 7 A CB -0.043 18.384 19.000 -0.955 0.000 0.832 7 A HN -0.122 7.808 8.150 -0.361 0.003 0.455 8 S N -1.300 114.474 115.700 0.124 0.000 2.443 8 S HA -0.106 4.664 4.470 0.501 0.000 0.284 8 S C -0.047 174.624 174.600 0.120 0.000 1.206 8 S CA 0.739 59.112 58.200 0.289 0.000 1.074 8 S CB 0.086 63.411 63.200 0.209 0.000 0.963 8 S HN -0.172 8.026 8.310 -0.186 0.000 0.501 9 N N 5.846 124.627 118.700 0.135 0.000 2.348 9 N HA -0.220 4.574 4.740 0.089 0.000 0.185 9 N C 1.543 177.104 175.510 0.086 0.000 1.019 9 N CA 2.205 55.312 53.050 0.095 0.000 0.880 9 N CB 0.236 38.774 38.487 0.085 0.000 0.965 9 N HN 0.228 8.709 8.380 0.169 0.000 0.437 10 G N -3.049 105.800 108.800 0.081 0.000 2.437 10 G HA2 -0.026 4.259 3.960 0.091 0.000 0.212 10 G HA3 -0.026 3.974 3.960 0.066 0.000 0.212 10 G C -2.126 172.817 174.900 0.071 0.000 1.174 10 G CA 0.507 45.654 45.100 0.078 0.000 0.811 10 G HN -0.217 8.080 8.290 0.091 0.048 0.537 11 c N -3.289 115.330 118.600 0.031 0.000 3.268 11 c HA 0.041 4.603 4.570 -0.015 0.000 0.374 11 c C -0.895 173.116 174.090 -0.132 0.000 1.126 11 c CA -0.574 55.744 56.329 -0.019 0.000 1.162 11 c CB 1.758 44.282 42.510 0.022 0.000 1.503 11 c HN -0.494 7.758 8.230 0.038 0.000 0.538 12 K N 2.866 123.095 120.400 -0.286 0.000 2.107 12 K HA 0.220 4.203 4.320 -0.563 0.000 0.211 12 K C -0.106 176.098 176.600 -0.660 0.000 1.024 12 K CA 1.854 57.766 56.287 -0.627 0.000 0.953 12 K CB 1.236 33.172 32.500 -0.941 0.000 0.831 12 K HN 0.050 8.160 8.250 -0.234 0.000 0.454 13 F N -3.424 116.470 119.950 -0.093 0.000 2.908 13 F HA 0.185 4.692 4.527 -0.033 0.000 0.355 13 F C 0.624 176.416 175.800 -0.014 0.000 1.367 13 F CA -0.878 57.094 58.000 -0.047 0.000 1.086 13 F CB 0.756 39.725 39.000 -0.052 0.000 1.702 13 F HN -0.854 7.291 8.300 -0.258 0.000 0.463 14 G N -2.043 106.900 108.800 0.238 0.000 2.394 14 G HA2 -0.141 3.985 3.960 0.109 0.000 0.256 14 G HA3 -0.141 4.044 3.960 0.109 -0.159 0.256 14 G C -1.317 173.646 174.900 0.106 0.000 1.504 14 G CA -0.022 45.156 45.100 0.130 0.000 1.051 14 G HN -0.099 8.365 8.290 0.290 0.000 0.550 15 c N -2.371 116.276 118.600 0.078 0.000 1.590 15 c HA -0.331 4.273 4.570 0.057 0.000 0.220 15 c C -2.357 171.790 174.090 0.096 0.000 0.769 15 c CA 0.954 57.325 56.329 0.069 0.000 3.283 15 c CB -1.729 40.812 42.510 0.053 0.000 1.854 15 c HN 0.087 8.358 8.230 0.068 0.000 0.237 16 S N 4.769 120.530 115.700 0.102 0.000 2.599 16 S HA 0.056 4.555 4.470 0.237 0.113 0.269 16 S C 0.179 174.843 174.600 0.107 0.000 1.135 16 S CA -1.128 57.156 58.200 0.140 0.000 1.027 16 S CB 2.747 65.996 63.200 0.082 0.000 1.129 16 S HN -0.077 8.281 8.310 0.079 0.000 0.458 17 G N 5.147 114.086 108.800 0.231 0.000 2.587 17 G HA2 -0.171 3.860 3.960 0.117 0.000 0.217 17 G HA3 -0.171 3.961 3.960 0.287 0.000 0.217 17 G C 0.249 175.072 174.900 -0.128 0.000 1.240 17 G CA 1.728 46.899 45.100 0.118 0.000 0.794 17 G HN 0.353 8.948 8.290 0.509 0.000 0.580 18 L N 1.640 122.620 121.223 -0.404 0.000 2.650 18 L HA 0.130 4.315 4.340 -0.259 0.000 0.239 18 L C -0.580 176.170 176.870 -0.200 0.000 1.412 18 L CA -1.504 53.123 54.840 -0.356 0.000 1.219 18 L CB -3.280 38.439 42.059 -0.567 0.000 1.534 18 L HN -0.033 7.752 8.230 -0.741 0.000 0.430 19 G N 0.148 108.883 108.800 -0.108 0.000 2.645 19 G HA2 0.255 4.175 3.960 -0.067 0.000 0.292 19 G HA3 0.255 4.192 3.960 -0.039 0.000 0.292 19 G C -1.168 173.713 174.900 -0.031 0.000 1.415 19 G CA -0.467 44.598 45.100 -0.059 0.000 0.785 19 G HN -0.304 7.851 8.290 -0.091 0.081 0.483 20 E N -1.599 118.591 120.200 -0.016 0.000 3.655 20 E HA -0.012 4.331 4.350 -0.011 0.000 0.280 20 E C -0.279 176.325 176.600 0.006 0.000 1.425 20 E CA -0.852 55.544 56.400 -0.006 0.000 1.341 20 E CB 1.450 31.148 29.700 -0.004 0.000 1.349 20 E HN 0.139 8.490 8.360 -0.015 0.000 0.775 21 N N 0.769 119.475 118.700 0.011 0.000 2.466 21 N HA -0.124 4.628 4.740 0.019 0.000 0.263 21 N C -1.088 174.440 175.510 0.029 0.000 1.178 21 N CA 0.597 53.659 53.050 0.019 0.000 0.983 21 N CB -0.516 37.982 38.487 0.018 0.000 1.331 21 N HN 0.150 8.534 8.380 0.008 0.000 0.500 22 N N 2.478 121.199 118.700 0.035 0.000 2.699 22 N HA 0.464 5.234 4.740 0.050 0.000 0.317 22 N C -1.746 173.798 175.510 0.056 0.000 1.661 22 N CA -2.115 50.964 53.050 0.048 0.000 0.979 22 N CB 0.320 38.837 38.487 0.050 0.000 1.329 22 N HN -0.130 8.270 8.380 0.032 0.000 0.497 23 P HA 0.180 4.619 4.420 0.033 0.000 0.249 23 P C 0.902 178.237 177.300 0.059 0.000 1.241 23 P CA 0.948 64.075 63.100 0.044 0.000 0.781 23 P CB -0.104 31.618 31.700 0.037 0.000 1.088 24 T N 1.397 116.005 114.554 0.090 0.000 2.822 24 T HA -0.406 4.071 4.350 0.212 0.000 0.270 24 T C 1.316 176.049 174.700 0.056 0.000 1.064 24 T CA 4.557 66.729 62.100 0.120 0.000 1.131 24 T CB -1.167 67.764 68.868 0.104 0.000 0.858 24 T HN -0.081 8.107 8.240 0.083 0.102 0.483 25 c N 1.920 120.539 118.600 0.030 0.000 2.396 25 c HA -0.473 4.055 4.570 -0.069 0.000 0.279 25 c C 1.354 175.380 174.090 -0.106 0.000 1.229 25 c CA 2.881 59.190 56.329 -0.033 0.000 1.801 25 c CB -1.856 40.665 42.510 0.019 0.000 2.050 25 c HN 0.007 8.226 8.230 0.056 0.045 0.491 26 N N 0.420 119.057 118.700 -0.105 0.000 2.047 26 N HA -0.291 4.360 4.740 -0.150 0.000 0.193 26 N C 2.088 177.479 175.510 -0.198 0.000 1.055 26 N CA 3.597 56.533 53.050 -0.189 0.000 0.847 26 N CB -0.824 37.484 38.487 -0.298 0.000 1.038 26 N HN -0.096 8.212 8.380 -0.070 0.030 0.427 27 H N 1.046 120.087 119.070 -0.048 0.000 2.352 27 H HA -0.211 4.535 4.556 -0.037 -0.212 0.299 27 H C 2.619 177.900 175.328 -0.077 0.000 1.097 27 H CA 3.247 59.267 56.048 -0.046 0.000 1.311 27 H CB -0.032 29.714 29.762 -0.027 0.000 1.377 27 H HN -0.213 7.914 8.280 -0.255 0.000 0.504 28 V N -0.642 119.275 119.914 0.005 0.000 2.250 28 V HA -0.617 3.470 4.120 -0.056 0.000 0.250 28 V C 1.526 177.490 176.094 -0.217 0.000 1.060 28 V CA 5.661 67.886 62.300 -0.126 0.000 1.030 28 V CB -0.485 31.190 31.823 -0.247 0.000 0.643 28 V HN 0.384 8.487 8.190 0.033 0.107 0.445 29 c N -1.814 116.628 118.600 -0.262 0.000 2.432 29 c HA -0.265 4.130 4.570 -0.293 0.000 0.277 29 c C 2.519 176.559 174.090 -0.084 0.000 1.249 29 c CA 3.187 59.387 56.329 -0.214 0.000 1.725 29 c CB -1.512 40.898 42.510 -0.167 0.000 2.028 29 c HN -0.550 7.529 8.230 -0.251 0.000 0.477 30 E N -3.374 116.795 120.200 -0.051 0.000 2.511 30 E HA -0.206 4.233 4.350 0.006 -0.085 0.196 30 E C 1.433 178.040 176.600 0.011 0.000 1.066 30 E CA 1.827 58.223 56.400 -0.007 0.000 0.871 30 E CB -1.056 28.642 29.700 -0.004 0.000 0.863 30 E HN -0.075 8.244 8.360 -0.069 0.000 0.520 31 K N 1.306 121.705 120.400 -0.001 0.000 2.230 31 K HA -0.057 4.277 4.320 0.022 0.000 0.219 31 K C 1.253 177.855 176.600 0.004 0.000 1.033 31 K CA 1.629 57.922 56.287 0.011 0.000 0.937 31 K CB 0.729 33.240 32.500 0.018 0.000 1.018 31 K HN -0.464 7.554 8.250 -0.031 0.214 0.463 32 K N -2.927 117.468 120.400 -0.009 0.000 2.243 32 K HA -0.098 4.230 4.320 0.014 0.000 0.201 32 K C 0.870 177.478 176.600 0.013 0.000 1.051 32 K CA 1.738 58.028 56.287 0.006 0.000 0.970 32 K CB 0.425 32.934 32.500 0.015 0.000 0.755 32 K HN -0.344 7.889 8.250 -0.030 0.000 0.465 33 A N -2.879 119.939 122.820 -0.004 0.000 2.220 33 A HA 0.132 4.645 4.320 0.075 -0.147 0.211 33 A C 0.817 178.441 177.584 0.066 0.000 1.176 33 A CA -0.097 51.964 52.037 0.040 0.000 0.834 33 A CB 0.551 19.553 19.000 0.003 0.000 0.868 33 A HN -0.885 7.215 8.150 -0.041 0.026 0.488 34 G N -1.871 106.948 108.800 0.033 0.000 2.380 34 G HA2 -0.378 3.705 3.960 0.028 0.000 0.298 34 G HA3 -0.378 3.604 3.960 0.036 0.000 0.298 34 G C -0.579 174.362 174.900 0.069 0.000 0.989 34 G CA 0.577 45.701 45.100 0.040 0.000 0.836 34 G HN 0.458 8.604 8.290 0.011 0.151 0.511 35 S N -1.726 114.020 115.700 0.077 0.000 2.569 35 S HA 0.237 4.772 4.470 0.108 0.000 0.280 35 S C -1.723 172.922 174.600 0.074 0.000 1.111 35 S CA -1.712 56.553 58.200 0.108 0.000 0.887 35 S CB 3.138 66.442 63.200 0.174 0.000 1.095 35 S HN -0.522 7.681 8.310 0.049 0.136 0.476 36 D N -2.638 117.817 120.400 0.092 0.000 2.561 36 D HA -0.007 4.645 4.640 0.021 0.000 0.232 36 D C -0.866 175.492 176.300 0.096 0.000 1.198 36 D CA -0.198 53.839 54.000 0.061 0.000 0.826 36 D CB -0.319 40.506 40.800 0.041 0.000 0.992 36 D HN 0.011 8.449 8.370 0.112 0.000 0.490 37 Y N 1.882 122.179 120.300 -0.006 0.000 2.595 37 Y HA 0.078 4.647 4.550 0.031 0.000 0.336 37 Y C -1.661 174.271 175.900 0.053 0.000 0.996 37 Y CA -0.628 57.483 58.100 0.018 0.000 1.260 37 Y CB 0.267 38.715 38.460 -0.019 0.000 1.108 37 Y HN -0.344 7.954 8.280 0.194 0.098 0.509 38 G N 5.277 114.049 108.800 -0.045 0.000 2.519 38 G HA2 0.222 4.392 3.960 0.114 0.000 0.307 38 G HA3 0.222 4.185 3.960 0.005 0.000 0.307 38 G C -2.581 172.360 174.900 0.069 0.000 1.266 38 G CA -0.745 44.376 45.100 0.035 0.000 0.970 38 G HN -0.242 7.956 8.290 -0.153 0.000 0.481 39 Y N 2.778 123.085 120.300 0.012 0.000 2.329 39 Y HA 0.295 4.827 4.550 -0.030 0.000 0.328 39 Y C -2.239 173.686 175.900 0.042 0.000 0.992 39 Y CA -1.237 56.864 58.100 0.001 0.000 1.151 39 Y CB 2.074 40.555 38.460 0.036 0.000 1.150 39 Y HN -0.329 7.948 8.280 0.203 0.124 0.450 40 c N 10.620 128.995 118.600 -0.373 0.000 2.346 40 c HA 0.408 4.828 4.570 -0.439 -0.113 0.326 40 c C -1.757 172.143 174.090 -0.316 0.000 1.224 40 c CA -1.363 54.747 56.329 -0.365 0.000 1.408 40 c CB -0.102 42.342 42.510 -0.110 0.000 2.089 40 c HN 0.652 8.803 8.230 -0.132 0.000 0.456 41 Y N 8.309 128.252 120.300 -0.595 0.000 2.817 41 Y HA -0.106 4.320 4.550 -0.207 0.000 0.257 41 Y C -1.081 174.668 175.900 -0.251 0.000 1.055 41 Y CA 0.633 58.531 58.100 -0.335 0.000 1.319 41 Y CB 1.323 39.627 38.460 -0.260 0.000 1.481 41 Y HN 0.577 8.555 8.280 -0.503 0.000 0.471 42 A N 0.023 122.670 122.820 -0.289 0.000 3.369 42 A HA 0.199 4.117 4.320 -0.671 0.000 0.186 42 A C 0.052 177.477 177.584 -0.265 0.000 1.849 42 A CA -0.924 50.821 52.037 -0.488 0.000 0.881 42 A CB 0.853 19.541 19.000 -0.521 0.000 1.850 42 A HN -0.416 7.624 8.150 -0.184 0.000 0.656 43 W N -0.144 121.133 121.300 -0.040 0.000 1.496 43 W HA 0.092 4.791 4.660 -0.036 -0.060 0.422 43 W C -1.061 175.458 176.519 -0.001 0.000 0.638 43 W CA -1.430 55.901 57.345 -0.024 0.000 2.105 43 W CB -2.386 27.064 29.460 -0.017 0.000 1.639 43 W HN 0.089 7.863 8.180 -0.675 0.000 0.304 44 T N -3.029 111.607 114.554 0.137 0.000 2.676 44 T HA 0.107 4.748 4.350 0.103 -0.230 0.308 44 T C -2.660 172.090 174.700 0.084 0.000 1.740 44 T CA -0.915 61.248 62.100 0.106 0.000 0.982 44 T CB 1.281 70.214 68.868 0.108 0.000 1.724 44 T HN -0.301 7.918 8.240 0.078 0.068 0.497 45 c N 0.351 119.013 118.600 0.103 0.000 2.626 45 c HA 0.385 5.127 4.570 0.092 -0.117 0.310 45 c C -1.307 172.916 174.090 0.221 0.000 1.191 45 c CA -1.182 55.241 56.329 0.156 0.000 1.517 45 c CB 2.025 44.637 42.510 0.171 0.000 2.102 45 c HN 0.274 8.536 8.230 0.053 0.000 0.479 46 Y N 2.730 123.011 120.300 -0.033 0.000 2.631 46 Y HA 0.274 4.812 4.550 -0.020 0.000 0.328 46 Y C -0.557 175.366 175.900 0.039 0.000 1.118 46 Y CA -1.232 56.817 58.100 -0.084 0.000 1.206 46 Y CB 3.429 41.621 38.460 -0.445 0.000 1.337 46 Y HN 0.574 8.885 8.280 0.245 0.116 0.515 47 c N -1.676 117.031 118.600 0.177 0.000 3.306 47 c HA 0.680 5.588 4.570 0.198 -0.219 0.335 47 c C -2.337 171.911 174.090 0.263 0.000 1.382 47 c CA -0.956 55.489 56.329 0.193 0.000 1.254 47 c CB 3.900 46.415 42.510 0.009 0.000 1.555 47 c HN 0.319 8.581 8.230 0.053 0.000 0.463 48 E N 0.481 120.804 120.200 0.205 0.000 2.244 48 E HA 0.186 4.703 4.350 0.129 -0.089 0.266 48 E C -0.829 175.751 176.600 -0.033 0.000 0.914 48 E CA -1.489 54.930 56.400 0.032 0.000 0.794 48 E CB 2.962 32.527 29.700 -0.225 0.000 1.210 48 E HN -0.093 8.374 8.360 0.178 0.000 0.414 49 H N -1.067 118.050 119.070 0.078 0.000 2.958 49 H HA -0.255 4.421 4.556 0.032 -0.102 0.274 49 H C -0.062 175.295 175.328 0.049 0.000 1.184 49 H CA 1.622 57.695 56.048 0.042 0.000 1.143 49 H CB -2.843 26.931 29.762 0.020 0.000 1.297 49 H HN 0.235 8.524 8.280 0.015 0.000 0.356 50 V N -7.862 112.156 119.914 0.173 0.000 3.379 50 V HA 0.239 4.434 4.120 0.124 0.000 0.249 50 V C 0.006 176.171 176.094 0.119 0.000 1.184 50 V CA 0.466 62.859 62.300 0.155 0.000 1.106 50 V CB 0.181 32.153 31.823 0.248 0.000 0.826 50 V HN -0.740 7.515 8.190 0.170 0.036 0.465 51 A N -1.089 121.790 122.820 0.098 0.000 2.278 51 A HA 0.002 4.316 4.320 -0.010 0.000 0.212 51 A C 0.154 177.761 177.584 0.039 0.000 1.213 51 A CA 0.046 52.105 52.037 0.035 0.000 0.840 51 A CB -0.141 18.875 19.000 0.027 0.000 0.866 51 A HN -0.358 7.868 8.150 0.127 0.000 0.489 52 E N -0.703 119.534 120.200 0.062 0.000 2.676 52 E HA -0.175 4.200 4.350 0.042 0.000 0.318 52 E C 0.308 176.926 176.600 0.029 0.000 1.514 52 E CA -1.084 55.344 56.400 0.046 0.000 1.667 52 E CB -1.495 28.234 29.700 0.048 0.000 1.336 52 E HN 0.145 8.459 8.360 0.085 0.097 0.492 53 G N 2.118 110.931 108.800 0.021 0.000 2.299 53 G HA2 -0.371 3.601 3.960 0.020 0.000 0.237 53 G HA3 -0.371 3.602 3.960 0.022 0.000 0.237 53 G C -0.184 174.727 174.900 0.018 0.000 1.027 53 G CA 0.628 45.740 45.100 0.020 0.000 0.619 53 G HN 0.286 8.506 8.290 0.017 0.080 0.513 54 T N 1.112 115.678 114.554 0.020 0.000 2.619 54 T HA -0.038 4.331 4.350 0.031 0.000 0.330 54 T C 0.121 174.811 174.700 -0.017 0.000 1.037 54 T CA 0.449 62.563 62.100 0.022 0.000 1.005 54 T CB 0.666 69.563 68.868 0.048 0.000 1.084 54 T HN -0.503 7.653 8.240 0.027 0.100 0.521 55 V N -3.195 116.707 119.914 -0.020 0.000 2.973 55 V HA 0.134 4.166 4.120 -0.147 0.000 0.314 55 V C -1.297 174.624 176.094 -0.289 0.000 1.066 55 V CA -0.730 61.501 62.300 -0.114 0.000 1.021 55 V CB 0.857 32.688 31.823 0.014 0.000 1.076 55 V HN -0.009 8.196 8.190 0.024 0.000 0.462 56 L N 1.218 122.014 121.223 -0.712 0.000 2.588 56 L HA 0.278 4.245 4.340 -0.621 0.000 0.256 56 L C -2.148 174.030 176.870 -1.153 0.000 1.083 56 L CA 1.081 55.408 54.840 -0.855 0.000 0.909 56 L CB 1.563 43.140 42.059 -0.803 0.000 1.121 56 L HN 0.008 7.623 8.230 -1.025 0.000 0.470 57 W N 1.553 122.755 121.300 -0.162 0.000 1.419 57 W HA 0.196 4.778 4.660 -0.129 0.000 0.230 57 W C -1.112 175.340 176.519 -0.112 0.000 0.820 57 W CA -1.669 55.604 57.345 -0.119 0.000 1.448 57 W CB 1.441 30.862 29.460 -0.065 0.000 0.919 57 W HN 0.159 8.209 8.180 -0.216 0.000 0.431 58 G N -1.141 107.640 108.800 -0.031 0.000 3.233 58 G HA2 -0.265 3.673 3.960 -0.081 0.000 0.686 58 G HA3 -0.265 3.719 3.960 0.040 0.000 0.686 58 G C -1.989 172.927 174.900 0.026 0.000 1.153 58 G CA -0.491 44.599 45.100 -0.017 0.000 0.853 58 G HN -0.764 7.399 8.290 -0.212 0.000 0.582 59 D N 2.628 123.058 120.400 0.050 0.000 2.432 59 D HA 0.077 4.791 4.640 0.124 0.000 0.270 59 D C 0.299 176.653 176.300 0.090 0.000 1.256 59 D CA 0.918 54.992 54.000 0.123 0.000 1.022 59 D CB 1.499 42.447 40.800 0.246 0.000 0.916 59 D HN -0.349 8.035 8.370 0.023 0.000 0.253 60 S N -1.294 114.462 115.700 0.093 0.000 2.502 60 S HA 0.116 4.619 4.470 0.056 0.000 0.228 60 S C 1.232 175.866 174.600 0.056 0.000 1.061 60 S CA 1.665 59.904 58.200 0.066 0.000 0.935 60 S CB 1.181 64.420 63.200 0.064 0.000 0.809 60 S HN 0.176 8.558 8.310 0.119 0.000 0.510 61 G N -0.109 108.731 108.800 0.066 0.000 2.650 61 G HA2 -0.069 4.107 3.960 0.044 0.000 0.214 61 G HA3 -0.069 3.931 3.960 0.067 0.000 0.214 61 G C -0.987 173.941 174.900 0.047 0.000 1.136 61 G CA 0.016 45.150 45.100 0.056 0.000 0.789 61 G HN 0.144 8.486 8.290 0.086 0.000 0.536 62 T N -0.875 113.706 114.554 0.045 0.000 2.734 62 T HA -0.307 4.067 4.350 0.039 0.000 0.314 62 T C 0.395 175.113 174.700 0.029 0.000 1.057 62 T CA 1.536 63.658 62.100 0.037 0.000 1.047 62 T CB 0.511 69.400 68.868 0.034 0.000 0.991 62 T HN -0.736 7.475 8.240 0.052 0.059 0.540 63 G N 3.635 112.451 108.800 0.027 0.000 3.146 63 G HA2 -0.089 3.879 3.960 0.014 0.000 0.242 63 G HA3 -0.089 3.875 3.960 0.007 0.000 0.242 63 G C -2.326 172.575 174.900 0.003 0.000 1.853 63 G CA 0.098 45.206 45.100 0.013 0.000 1.465 63 G HN 0.214 8.525 8.290 0.035 0.000 0.537 64 P HA 0.399 4.786 4.420 -0.055 0.000 0.256 64 P C -0.334 176.926 177.300 -0.067 0.000 1.384 64 P CA -0.156 62.910 63.100 -0.057 0.000 0.879 64 P CB -0.035 31.614 31.700 -0.086 0.000 1.403 65 c N -0.132 118.480 118.600 0.020 0.000 5.905 65 c HA -0.133 4.506 4.570 0.115 0.000 0.292 65 c C 0.705 174.949 174.090 0.257 0.000 1.194 65 c CA 1.311 57.716 56.329 0.125 0.000 1.917 65 c CB 0.203 42.799 42.510 0.144 0.000 1.919 65 c HN -0.132 8.013 8.230 0.029 0.103 0.365 66 R N -2.054 118.625 120.500 0.299 0.000 2.854 66 R HA 0.308 5.046 4.340 0.664 0.000 0.271 66 R C -0.995 175.436 176.300 0.219 0.000 0.996 66 R CA -1.269 55.078 56.100 0.412 0.000 0.961 66 R CB 2.946 33.455 30.300 0.348 0.000 1.182 66 R HN 0.194 8.588 8.270 0.207 0.000 0.479 67 S N 0.000 115.831 115.700 0.218 0.000 2.498 67 S HA 0.000 4.528 4.470 0.097 0.000 0.327 67 S CA 0.000 58.278 58.200 0.129 0.000 1.107 67 S CB 0.000 63.269 63.200 0.116 0.000 0.593 67 S HN 0.000 8.497 8.310 0.311 0.000 0.517