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 1rck_1_A DATA FIRST_RESID 2 DATA SEQUENCE SATTcGSTNY SASQVRAAAN AAcQYYQNDD TAGSSTYPHT YNNYEGFDFP DATA SEQUENCE VDGPYQEFPI KSGGVYTGGS PGADRVVINT NcEYAGAITH TGASGNNFVG DATA SEQUENCE cSGTN 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 2 S HA 0.000 4.546 4.470 0.127 0.000 0.327 2 S C 0.000 174.665 174.600 0.108 0.000 1.055 2 S CA 0.000 58.277 58.200 0.129 0.000 1.107 2 S CB 0.000 63.251 63.200 0.085 0.000 0.593 3 A N 2.694 125.579 122.820 0.109 0.000 2.753 3 A HA -0.314 4.227 4.320 0.100 -0.161 0.285 3 A C -1.116 176.542 177.584 0.124 0.000 1.405 3 A CA 0.523 52.619 52.037 0.099 0.000 0.727 3 A CB -0.976 18.064 19.000 0.066 0.000 1.101 3 A HN 0.541 8.755 8.150 0.107 0.000 0.412 4 T N 0.243 114.906 114.554 0.182 0.000 2.882 4 T HA 0.085 4.538 4.350 0.172 0.000 0.287 4 T C -1.168 173.661 174.700 0.215 0.000 0.992 4 T CA -0.055 62.176 62.100 0.220 0.000 1.076 4 T CB 1.974 71.036 68.868 0.323 0.000 0.961 4 T HN -0.424 7.932 8.240 0.194 0.000 0.490 5 T N 7.333 121.982 114.554 0.159 0.000 2.840 5 T HA 0.205 4.594 4.350 0.065 0.000 0.287 5 T C -1.294 173.483 174.700 0.128 0.000 0.991 5 T CA 0.558 62.719 62.100 0.101 0.000 0.964 5 T CB 1.908 70.803 68.868 0.045 0.000 0.954 5 T HN 0.140 8.463 8.240 0.138 0.000 0.438 6 c N 9.273 127.956 118.600 0.139 0.000 2.203 6 c HA 0.192 4.870 4.570 0.180 0.000 0.413 6 c C 0.500 174.646 174.090 0.095 0.000 1.054 6 c CA -0.458 55.976 56.329 0.175 0.000 1.496 6 c CB -2.587 40.112 42.510 0.315 0.000 1.573 6 c HN 0.306 8.577 8.230 0.069 0.000 0.498 7 G N 6.118 114.962 108.800 0.074 0.000 3.274 7 G HA2 -0.445 3.544 3.960 0.048 0.000 0.313 7 G HA3 -0.445 3.549 3.960 0.057 0.000 0.313 7 G C -0.225 174.683 174.900 0.014 0.000 1.295 7 G CA 1.835 46.964 45.100 0.048 0.000 1.004 7 G HN -0.056 8.283 8.290 0.082 0.000 0.614 8 S N 3.734 119.432 115.700 -0.003 0.000 2.502 8 S HA 0.037 4.492 4.470 -0.026 0.000 0.228 8 S C 0.693 175.243 174.600 -0.082 0.000 1.061 8 S CA 0.925 59.107 58.200 -0.030 0.000 0.935 8 S CB 1.094 64.283 63.200 -0.019 0.000 0.809 8 S HN -0.042 8.275 8.310 0.010 0.000 0.510 9 T N 6.745 121.232 114.554 -0.111 0.000 2.840 9 T HA -0.046 4.155 4.350 -0.249 0.000 0.276 9 T C -1.243 173.164 174.700 -0.488 0.000 0.912 9 T CA 0.478 62.416 62.100 -0.269 0.000 1.116 9 T CB -1.120 67.628 68.868 -0.200 0.000 0.895 9 T HN -0.540 7.668 8.240 -0.054 0.000 0.570 10 N N 4.557 123.003 118.700 -0.423 0.000 2.467 10 N HA -0.058 4.548 4.740 -0.223 0.000 0.262 10 N C -1.215 173.947 175.510 -0.580 0.000 1.234 10 N CA -0.097 52.746 53.050 -0.346 0.000 0.952 10 N CB 1.141 39.539 38.487 -0.148 0.000 1.158 10 N HN -0.223 7.977 8.380 -0.301 0.000 0.463 11 Y N -1.946 118.372 120.300 0.030 0.000 2.332 11 Y HA 0.162 4.717 4.550 0.008 0.000 0.325 11 Y C -1.213 174.697 175.900 0.015 0.000 1.054 11 Y CA -0.967 57.143 58.100 0.018 0.000 1.119 11 Y CB 2.845 41.317 38.460 0.020 0.000 1.168 11 Y HN 0.244 8.545 8.280 0.036 0.000 0.439 12 S N 2.820 118.613 115.700 0.155 0.000 2.576 12 S HA -0.190 4.321 4.470 0.070 0.000 0.272 12 S C 1.476 176.120 174.600 0.074 0.000 1.352 12 S CA -0.521 57.731 58.200 0.087 0.000 1.021 12 S CB 1.180 64.416 63.200 0.059 0.000 0.887 12 S HN 0.265 8.671 8.310 0.160 0.000 0.542 13 A N 5.290 128.142 122.820 0.052 0.000 2.125 13 A HA -0.206 4.183 4.320 0.044 -0.043 0.219 13 A C 1.998 179.586 177.584 0.006 0.000 1.156 13 A CA 2.663 54.721 52.037 0.035 0.000 0.671 13 A CB -0.589 18.432 19.000 0.036 0.000 0.794 13 A HN 0.632 8.811 8.150 0.048 0.000 0.459 14 S N -1.937 113.769 115.700 0.010 0.000 2.377 14 S HA -0.220 4.241 4.470 -0.013 0.000 0.223 14 S C 1.960 176.543 174.600 -0.028 0.000 1.030 14 S CA 3.336 61.532 58.200 -0.006 0.000 0.970 14 S CB -0.235 62.968 63.200 0.006 0.000 0.830 14 S HN -0.455 7.811 8.310 0.026 0.059 0.473 15 Q N 1.485 121.279 119.800 -0.008 0.000 2.046 15 Q HA -0.250 4.054 4.340 -0.060 0.000 0.200 15 Q C 2.593 178.500 176.000 -0.154 0.000 0.975 15 Q CA 3.237 59.014 55.803 -0.044 0.000 0.836 15 Q CB -0.054 28.731 28.738 0.079 0.000 0.896 15 Q HN -0.760 7.432 8.270 0.031 0.097 0.428 16 V N -0.264 119.563 119.914 -0.145 0.000 2.255 16 V HA -0.457 3.415 4.120 -0.413 0.000 0.247 16 V C 1.656 177.557 176.094 -0.323 0.000 1.051 16 V CA 4.668 66.789 62.300 -0.298 0.000 1.018 16 V CB -0.366 31.339 31.823 -0.196 0.000 0.641 16 V HN 0.139 8.299 8.190 -0.050 0.000 0.445 17 R N -0.940 119.453 120.500 -0.180 0.000 2.115 17 R HA -0.341 3.911 4.340 -0.147 0.000 0.230 17 R C 1.920 178.146 176.300 -0.123 0.000 1.111 17 R CA 2.979 59.000 56.100 -0.131 0.000 0.976 17 R CB -0.313 29.948 30.300 -0.065 0.000 0.870 17 R HN -0.571 7.628 8.270 -0.119 0.000 0.445 18 A N -0.545 122.201 122.820 -0.124 0.000 1.832 18 A HA -0.195 4.082 4.320 -0.073 0.000 0.214 18 A C 1.866 179.358 177.584 -0.153 0.000 1.200 18 A CA 2.901 54.873 52.037 -0.109 0.000 0.610 18 A CB -0.902 18.041 19.000 -0.095 0.000 0.842 18 A HN 0.023 8.002 8.150 -0.125 0.096 0.444 19 A N -2.927 119.744 122.820 -0.249 0.000 1.972 19 A HA -0.284 3.733 4.320 -0.504 0.000 0.219 19 A C 1.722 179.184 177.584 -0.203 0.000 1.169 19 A CA 2.671 54.478 52.037 -0.384 0.000 0.635 19 A CB -0.634 18.075 19.000 -0.485 0.000 0.810 19 A HN -0.403 7.597 8.150 -0.250 0.000 0.446 20 A N -1.225 121.484 122.820 -0.184 0.000 1.854 20 A HA -0.399 3.904 4.320 -0.028 0.000 0.214 20 A C 1.382 178.945 177.584 -0.034 0.000 1.192 20 A CA 2.895 54.867 52.037 -0.108 0.000 0.611 20 A CB -0.273 18.597 19.000 -0.216 0.000 0.832 20 A HN -0.167 7.819 8.150 -0.241 0.019 0.442 21 N N -1.174 117.487 118.700 -0.064 0.000 2.443 21 N HA -0.268 4.437 4.740 -0.059 0.000 0.184 21 N C 1.925 177.377 175.510 -0.097 0.000 1.037 21 N CA 2.403 55.413 53.050 -0.067 0.000 0.896 21 N CB -0.627 37.820 38.487 -0.068 0.000 0.959 21 N HN 0.066 8.280 8.380 -0.091 0.112 0.442 22 A N 0.412 123.225 122.820 -0.011 0.000 1.823 22 A HA -0.075 4.130 4.320 -0.191 0.000 0.214 22 A C 1.938 179.645 177.584 0.205 0.000 1.225 22 A CA 2.717 54.816 52.037 0.103 0.000 0.604 22 A CB -0.797 18.396 19.000 0.322 0.000 0.878 22 A HN -0.430 7.623 8.150 -0.008 0.093 0.450 23 A N -1.629 121.514 122.820 0.538 0.000 2.024 23 A HA -0.416 4.086 4.320 0.303 0.000 0.220 23 A C 1.220 178.898 177.584 0.158 0.000 1.164 23 A CA 3.045 55.275 52.037 0.322 0.000 0.643 23 A CB -0.686 18.446 19.000 0.219 0.000 0.806 23 A HN -0.411 8.180 8.150 0.735 0.000 0.451 24 c N -1.534 117.111 118.600 0.075 0.000 2.413 24 c HA -0.254 4.359 4.570 0.072 0.000 0.276 24 c C 1.709 175.786 174.090 -0.022 0.000 1.248 24 c CA 2.788 59.135 56.329 0.030 0.000 1.742 24 c CB -1.810 40.697 42.510 -0.005 0.000 2.017 24 c HN -0.046 8.215 8.230 0.080 0.017 0.481 25 Q N -1.861 117.835 119.800 -0.174 0.000 2.319 25 Q HA -0.009 4.255 4.340 -0.125 0.000 0.202 25 Q C -0.008 175.835 176.000 -0.261 0.000 0.896 25 Q CA 1.117 56.757 55.803 -0.273 0.000 0.942 25 Q CB 0.584 29.073 28.738 -0.416 0.000 1.083 25 Q HN -0.345 7.694 8.270 -0.244 0.084 0.510 26 Y N -6.044 114.317 120.300 0.102 0.000 2.448 26 Y HA 0.111 4.834 4.550 0.047 -0.144 0.257 26 Y C -0.417 175.516 175.900 0.056 0.000 1.089 26 Y CA -1.447 56.695 58.100 0.070 0.000 1.245 26 Y CB 0.933 39.444 38.460 0.084 0.000 1.282 26 Y HN -0.766 7.330 8.280 0.029 0.201 0.529 27 Y N 1.254 121.593 120.300 0.065 0.000 2.153 27 Y HA -0.312 4.217 4.550 -0.034 0.000 0.289 27 Y C 0.356 176.255 175.900 -0.003 0.000 1.127 27 Y CA 2.820 60.918 58.100 -0.003 0.000 1.131 27 Y CB 1.267 39.714 38.460 -0.022 0.000 0.995 27 Y HN -0.143 8.216 8.280 0.273 0.086 0.505 28 Q N -2.863 116.801 119.800 -0.226 0.000 2.088 28 Q HA 0.078 4.215 4.340 -0.338 0.000 0.270 28 Q C -1.251 174.676 176.000 -0.121 0.000 0.854 28 Q CA -0.847 54.763 55.803 -0.322 0.000 1.104 28 Q CB 0.385 28.782 28.738 -0.568 0.000 1.251 28 Q HN 0.157 8.430 8.270 0.005 0.000 0.436 29 N N 1.288 119.963 118.700 -0.041 0.000 2.083 29 N HA -0.204 4.525 4.740 -0.018 0.000 0.190 29 N C -0.206 175.295 175.510 -0.014 0.000 1.047 29 N CA 1.787 54.832 53.050 -0.008 0.000 0.845 29 N CB 0.287 38.794 38.487 0.034 0.000 1.025 29 N HN 0.189 8.564 8.380 -0.008 0.000 0.428 30 D N -4.971 115.428 120.400 -0.001 0.000 4.356 30 D HA -0.017 4.607 4.640 -0.027 0.000 0.212 30 D C -1.957 174.348 176.300 0.008 0.000 1.367 30 D CA -0.281 53.716 54.000 -0.005 0.000 0.791 30 D CB -0.772 40.030 40.800 0.004 0.000 1.503 30 D HN -0.359 8.024 8.370 0.021 0.000 0.800 31 D N -1.122 119.283 120.400 0.009 0.000 2.893 31 D HA 0.020 4.658 4.640 -0.003 0.000 0.346 31 D C -1.152 175.151 176.300 0.005 0.000 1.402 31 D CA -0.046 53.963 54.000 0.014 0.000 0.815 31 D CB 1.511 42.339 40.800 0.045 0.000 1.403 31 D HN -0.710 7.717 8.370 -0.007 -0.061 0.484 32 T N -3.992 110.558 114.554 -0.005 0.000 3.174 32 T HA 0.192 4.625 4.350 -0.008 -0.088 0.252 32 T C 0.364 175.023 174.700 -0.069 0.000 0.984 32 T CA 0.341 62.425 62.100 -0.027 0.000 1.113 32 T CB 2.578 71.418 68.868 -0.047 0.000 1.088 32 T HN 0.000 8.234 8.240 -0.010 0.000 0.442 33 A N 2.741 125.500 122.820 -0.101 0.000 2.415 33 A HA -0.346 3.931 4.320 -0.072 0.000 0.292 33 A C -1.081 176.313 177.584 -0.316 0.000 1.452 33 A CA 0.984 52.914 52.037 -0.177 0.000 0.750 33 A CB -1.665 17.089 19.000 -0.409 0.000 1.099 33 A HN -0.134 8.129 8.150 -0.059 -0.148 0.391 34 G N -2.618 105.949 108.800 -0.389 0.000 2.727 34 G HA2 0.385 3.304 3.960 -1.735 0.000 0.289 34 G HA3 0.385 4.114 3.960 -0.576 -0.115 0.289 34 G C -0.671 173.974 174.900 -0.425 0.000 1.418 34 G CA -0.527 44.090 45.100 -0.806 0.000 0.818 34 G HN -0.795 7.381 8.290 -0.189 0.000 0.486 35 S N -1.283 114.218 115.700 -0.332 0.000 2.349 35 S HA -0.296 4.317 4.470 0.237 0.000 0.216 35 S C 0.437 175.049 174.600 0.020 0.000 1.033 35 S CA 2.194 60.425 58.200 0.052 0.000 1.021 35 S CB 0.740 64.017 63.200 0.129 0.000 0.968 35 S HN -0.074 7.943 8.310 -0.488 0.000 0.426 36 S N -2.096 113.591 115.700 -0.022 0.000 5.433 36 S HA 0.026 4.476 4.470 -0.033 0.000 0.146 36 S C -0.832 173.705 174.600 -0.105 0.000 1.105 36 S CA 0.594 58.772 58.200 -0.037 0.000 1.385 36 S CB 0.302 63.499 63.200 -0.005 0.000 1.966 36 S HN 0.085 8.378 8.310 -0.029 0.000 0.575 37 T N 0.621 115.061 114.554 -0.190 0.000 3.258 37 T HA 0.088 4.231 4.350 -0.346 0.000 0.263 37 T C -1.707 172.315 174.700 -1.130 0.000 0.983 37 T CA 0.161 61.939 62.100 -0.536 0.000 0.907 37 T CB 0.153 68.681 68.868 -0.566 0.000 1.096 37 T HN -0.211 7.977 8.240 -0.088 0.000 0.556 38 Y N -2.738 117.356 120.300 -0.344 0.000 2.265 38 Y HA 0.157 4.553 4.550 -0.256 0.000 0.325 38 Y C -2.887 172.737 175.900 -0.460 0.000 1.190 38 Y CA -2.218 55.683 58.100 -0.332 0.000 1.224 38 Y CB 1.308 39.629 38.460 -0.232 0.000 1.200 38 Y HN -0.617 7.464 8.280 -0.198 0.081 0.421 39 P HA 0.346 4.830 4.420 -0.253 -0.215 0.270 39 P C -1.370 175.941 177.300 0.018 0.000 1.223 39 P CA -0.581 62.349 63.100 -0.283 0.000 0.785 39 P CB 0.888 32.397 31.700 -0.319 0.000 0.923 40 H N -3.771 115.219 119.070 -0.134 0.000 2.935 40 H HA 0.141 4.800 4.556 0.172 0.000 0.297 40 H C -1.822 173.475 175.328 -0.053 0.000 1.423 40 H CA -1.575 54.459 56.048 -0.023 0.000 1.161 40 H CB 1.122 30.765 29.762 -0.199 0.000 1.841 40 H HN -0.176 8.152 8.280 0.080 0.000 0.506 41 T N -0.346 114.161 114.554 -0.080 0.000 2.900 41 T HA -0.057 4.333 4.350 -0.159 -0.135 0.307 41 T C -0.558 173.846 174.700 -0.493 0.000 1.065 41 T CA 0.975 62.977 62.100 -0.164 0.000 1.105 41 T CB 0.841 69.744 68.868 0.059 0.000 0.979 41 T HN 0.098 8.409 8.240 0.118 0.000 0.544 42 Y N 9.544 129.635 120.300 -0.350 0.000 2.531 42 Y HA -0.112 4.345 4.550 -0.408 -0.152 0.347 42 Y C -0.025 175.788 175.900 -0.145 0.000 1.024 42 Y CA 0.830 58.771 58.100 -0.265 0.000 1.306 42 Y CB 0.259 38.662 38.460 -0.094 0.000 1.149 42 Y HN -0.259 8.018 8.280 -0.005 0.000 0.527 43 N N 7.977 126.443 118.700 -0.388 0.000 1.537 43 N HA -0.488 4.190 4.740 -0.104 0.000 0.124 43 N C -0.621 174.836 175.510 -0.089 0.000 0.519 43 N CA 2.214 55.152 53.050 -0.187 0.000 0.800 43 N CB -0.292 38.081 38.487 -0.189 0.000 0.746 43 N HN 0.225 8.238 8.380 -0.612 0.000 1.327 44 N N -5.468 113.203 118.700 -0.048 0.000 2.459 44 N HA -0.157 4.642 4.740 0.098 0.000 0.273 44 N C -2.304 173.157 175.510 -0.083 0.000 1.655 44 N CA 0.763 53.759 53.050 -0.089 0.000 3.288 44 N CB -0.545 37.724 38.487 -0.363 0.000 1.516 44 N HN -0.224 8.133 8.380 -0.039 0.000 1.133 45 Y N 2.215 122.555 120.300 0.066 0.000 2.729 45 Y HA -0.214 4.371 4.550 0.059 0.000 0.331 45 Y C -0.006 175.934 175.900 0.068 0.000 1.208 45 Y CA 1.069 59.202 58.100 0.055 0.000 1.521 45 Y CB -0.026 38.452 38.460 0.031 0.000 1.233 45 Y HN -0.377 7.684 8.280 -0.365 0.000 0.539 46 E N -1.403 118.921 120.200 0.206 0.000 2.257 46 E HA -0.370 4.048 4.350 0.113 0.000 0.217 46 E C -0.386 176.324 176.600 0.183 0.000 1.248 46 E CA 0.060 56.546 56.400 0.143 0.000 0.691 46 E CB -1.878 27.883 29.700 0.102 0.000 1.185 46 E HN 0.497 8.981 8.360 0.206 0.000 0.377 47 G N -1.248 107.674 108.800 0.204 0.000 2.346 47 G HA2 -0.129 4.113 3.960 0.470 0.000 0.275 47 G HA3 -0.129 3.951 3.960 0.199 0.000 0.275 47 G C -0.475 174.562 174.900 0.228 0.000 1.190 47 G CA -0.115 45.147 45.100 0.270 0.000 1.015 47 G HN -0.069 8.314 8.290 0.156 0.000 0.441 48 F N 6.191 126.158 119.950 0.028 0.000 2.375 48 F HA -0.003 4.442 4.527 -0.136 0.000 0.313 48 F C -0.271 175.262 175.800 -0.445 0.000 1.176 48 F CA -1.999 55.878 58.000 -0.205 0.000 1.142 48 F CB 2.134 40.984 39.000 -0.249 0.000 1.275 48 F HN -0.536 8.056 8.300 0.487 0.000 0.544 49 D N 1.179 121.232 120.400 -0.578 0.000 2.390 49 D HA -0.099 4.332 4.640 -0.349 0.000 0.249 49 D C -1.708 173.909 176.300 -1.139 0.000 1.144 49 D CA 0.782 54.378 54.000 -0.674 0.000 0.880 49 D CB 0.146 40.617 40.800 -0.548 0.000 1.182 49 D HN 0.039 8.070 8.370 -0.565 0.000 0.451 50 F N 1.245 120.971 119.950 -0.373 0.000 2.670 50 F HA 0.168 4.471 4.527 -0.373 0.000 0.332 50 F C -2.241 173.464 175.800 -0.159 0.000 1.179 50 F CA -2.437 55.331 58.000 -0.387 0.000 1.076 50 F CB 2.281 40.815 39.000 -0.777 0.000 1.322 50 F HN -0.150 8.008 8.300 -0.237 0.000 0.515 51 P HA 0.049 4.494 4.420 0.042 0.000 0.296 51 P C -0.472 176.906 177.300 0.130 0.000 1.295 51 P CA -0.109 63.029 63.100 0.064 0.000 0.754 51 P CB 0.351 32.057 31.700 0.009 0.000 1.311 52 V N -3.247 116.704 119.914 0.062 0.000 0.680 52 V HA -0.499 3.624 4.120 0.005 0.000 0.092 52 V C 0.063 176.163 176.094 0.010 0.000 0.946 52 V CA 2.570 64.886 62.300 0.028 0.000 3.132 52 V CB -0.816 31.017 31.823 0.016 0.000 0.285 52 V HN 0.333 8.542 8.190 0.033 0.000 0.244 53 D N -1.056 119.326 120.400 -0.030 0.000 2.214 53 D HA -0.037 4.605 4.640 0.003 0.000 0.117 53 D C -0.711 175.440 176.300 -0.248 0.000 1.492 53 D CA 0.212 54.166 54.000 -0.077 0.000 1.198 53 D CB 1.769 42.509 40.800 -0.100 0.000 2.659 53 D HN 0.130 8.461 8.370 -0.065 0.000 0.232 54 G N -0.079 108.351 108.800 -0.617 0.000 2.422 54 G HA2 -0.135 2.824 3.960 -1.669 0.000 0.607 54 G HA3 -0.135 3.187 3.960 -1.064 0.000 0.607 54 G C -2.401 172.228 174.900 -0.450 0.000 1.270 54 G CA -0.632 43.842 45.100 -1.044 0.000 0.992 54 G HN -0.535 7.470 8.290 -0.475 0.000 0.499 55 P HA 0.107 4.376 4.420 -0.251 0.000 0.271 55 P C -1.930 175.068 177.300 -0.502 0.000 1.233 55 P CA -0.433 62.486 63.100 -0.302 0.000 0.789 55 P CB 0.959 32.618 31.700 -0.069 0.000 0.951 56 Y N -5.224 114.970 120.300 -0.177 0.000 2.631 56 Y HA 0.409 4.886 4.550 -0.283 -0.096 0.328 56 Y C -0.558 175.140 175.900 -0.337 0.000 1.118 56 Y CA -1.440 56.484 58.100 -0.294 0.000 1.206 56 Y CB 3.533 41.683 38.460 -0.516 0.000 1.337 56 Y HN 0.020 8.362 8.280 0.104 0.000 0.515 57 Q N -2.874 116.770 119.800 -0.260 0.000 2.289 57 Q HA 0.717 4.902 4.340 -0.576 -0.191 0.270 57 Q C -1.148 174.743 176.000 -0.183 0.000 1.038 57 Q CA -1.676 53.811 55.803 -0.527 0.000 0.812 57 Q CB 3.986 32.014 28.738 -1.183 0.000 1.300 57 Q HN 0.643 8.824 8.270 -0.148 0.000 0.427 58 E N 2.769 122.943 120.200 -0.042 0.000 2.280 58 E HA 0.448 4.911 4.350 0.189 0.000 0.264 58 E C -1.527 175.230 176.600 0.262 0.000 1.064 58 E CA -1.140 55.385 56.400 0.208 0.000 0.900 58 E CB 3.139 33.085 29.700 0.411 0.000 1.123 58 E HN -0.087 8.195 8.360 -0.130 0.000 0.418 59 F N -0.105 119.965 119.950 0.201 0.000 3.055 59 F HA 0.438 5.079 4.527 0.190 0.000 0.358 59 F C -3.068 172.774 175.800 0.070 0.000 1.262 59 F CA -3.454 54.626 58.000 0.134 0.000 1.172 59 F CB 3.768 42.802 39.000 0.056 0.000 1.503 59 F HN -0.031 8.500 8.300 0.384 0.000 0.621 60 P HA 0.209 4.690 4.420 0.101 0.000 0.276 60 P C -1.893 175.426 177.300 0.032 0.000 1.253 60 P CA -0.313 62.838 63.100 0.085 0.000 0.766 60 P CB 0.707 32.314 31.700 -0.154 0.000 0.845 61 I N 4.082 124.618 120.570 -0.057 0.000 3.432 61 I HA -0.016 4.028 4.170 -0.211 0.000 0.291 61 I C -1.038 175.041 176.117 -0.064 0.000 1.127 61 I CA -0.591 60.605 61.300 -0.174 0.000 0.962 61 I CB 1.972 39.711 38.000 -0.436 0.000 1.550 61 I HN -0.266 7.925 8.210 -0.031 0.000 0.736 62 K N -1.369 119.000 120.400 -0.052 0.000 2.607 62 K HA 0.252 4.664 4.320 0.154 0.000 0.287 62 K C -0.448 176.281 176.600 0.216 0.000 0.996 62 K CA -1.295 55.046 56.287 0.090 0.000 0.876 62 K CB 3.118 35.642 32.500 0.041 0.000 1.496 62 K HN 0.042 8.183 8.250 -0.180 0.000 0.415 63 S N 2.392 118.230 115.700 0.231 0.000 3.864 63 S HA -0.026 4.767 4.470 0.342 -0.118 0.202 63 S C 0.080 174.745 174.600 0.109 0.000 1.402 63 S CA 0.105 58.427 58.200 0.203 0.000 1.072 63 S CB -1.242 62.010 63.200 0.085 0.000 1.383 63 S HN 0.321 8.728 8.310 0.161 0.000 0.458 64 G N 1.576 110.434 108.800 0.097 0.000 2.743 64 G HA2 -0.152 3.833 3.960 0.043 0.000 0.192 64 G HA3 -0.152 3.830 3.960 0.037 0.000 0.192 64 G C -1.631 173.277 174.900 0.014 0.000 1.077 64 G CA -0.228 44.899 45.100 0.044 0.000 0.956 64 G HN -0.311 7.970 8.290 0.120 0.081 0.556 65 G N -0.940 107.852 108.800 -0.012 0.000 2.322 65 G HA2 -0.156 3.784 3.960 -0.034 0.000 0.289 65 G HA3 -0.156 3.795 3.960 -0.016 0.000 0.289 65 G C -2.943 171.909 174.900 -0.080 0.000 1.687 65 G CA 0.117 45.197 45.100 -0.033 0.000 0.944 65 G HN -0.687 7.591 8.290 -0.020 0.000 0.718 66 V N 1.768 121.618 119.914 -0.107 0.000 2.834 66 V HA 0.108 4.021 4.120 -0.344 0.000 0.313 66 V C -0.664 175.444 176.094 0.024 0.000 1.060 66 V CA -2.207 59.955 62.300 -0.231 0.000 0.989 66 V CB 2.151 33.755 31.823 -0.365 0.000 1.041 66 V HN -0.107 8.042 8.190 -0.067 0.000 0.459 67 Y N 4.106 124.368 120.300 -0.064 0.000 2.978 67 Y HA -0.307 4.520 4.550 0.462 0.000 0.142 67 Y C -1.797 174.153 175.900 0.083 0.000 1.837 67 Y CA 1.002 59.228 58.100 0.210 0.000 0.947 67 Y CB -1.662 36.923 38.460 0.208 0.000 1.519 67 Y HN 0.736 8.919 8.280 -0.163 0.000 0.359 68 T N 1.125 115.860 114.554 0.302 0.000 2.645 68 T HA 0.189 4.617 4.350 0.131 0.000 0.273 68 T C -0.410 174.352 174.700 0.104 0.000 0.960 68 T CA -0.956 61.233 62.100 0.148 0.000 1.051 68 T CB 2.671 71.576 68.868 0.061 0.000 1.366 68 T HN -0.372 8.041 8.240 0.288 0.000 0.536 69 G N -1.223 107.596 108.800 0.032 0.000 2.202 69 G HA2 -0.161 3.798 3.960 -0.003 0.000 0.251 69 G HA3 -0.161 3.785 3.960 -0.024 0.000 0.251 69 G C -0.514 174.316 174.900 -0.116 0.000 1.219 69 G CA -0.019 45.069 45.100 -0.021 0.000 0.943 69 G HN 0.002 8.309 8.290 0.029 0.000 0.465 70 G N 0.257 108.930 108.800 -0.211 0.000 2.671 70 G HA2 0.165 3.766 3.960 -0.597 0.000 0.318 70 G HA3 0.165 3.589 3.960 -0.893 0.000 0.318 70 G C -1.255 173.443 174.900 -0.338 0.000 1.250 70 G CA -0.767 44.004 45.100 -0.548 0.000 1.028 70 G HN -0.148 8.069 8.290 -0.122 0.000 0.501 71 S N 2.243 117.795 115.700 -0.246 0.000 3.551 71 S HA -0.190 4.192 4.470 -0.146 0.000 0.547 71 S C -1.116 173.447 174.600 -0.061 0.000 0.699 71 S CA -0.558 57.574 58.200 -0.114 0.000 1.399 71 S CB 0.190 63.388 63.200 -0.003 0.000 0.922 71 S HN 0.098 8.241 8.310 -0.277 0.000 0.818 72 P HA 0.186 4.539 4.420 -0.112 0.000 0.276 72 P C -1.589 175.645 177.300 -0.110 0.000 1.252 72 P CA -0.869 62.179 63.100 -0.086 0.000 0.802 72 P CB 1.071 32.743 31.700 -0.045 0.000 1.035 73 G N -2.582 106.143 108.800 -0.125 0.000 4.316 73 G HA2 -0.204 3.725 3.960 -0.050 0.000 0.196 73 G HA3 -0.204 3.688 3.960 -0.113 0.000 0.196 73 G C -0.785 174.068 174.900 -0.079 0.000 1.059 73 G CA 0.708 45.752 45.100 -0.093 0.000 0.917 73 G HN 0.035 8.238 8.290 -0.144 0.000 0.309 74 A N 0.778 123.484 122.820 -0.190 0.000 1.284 74 A HA -0.309 3.641 4.320 -0.617 0.000 0.217 74 A C -1.385 176.232 177.584 0.055 0.000 0.488 74 A CA 1.211 53.132 52.037 -0.193 0.000 1.098 74 A CB -1.084 17.907 19.000 -0.015 0.000 1.469 74 A HN 0.176 8.149 8.150 -0.295 0.000 0.723 75 D N 2.516 122.995 120.400 0.131 0.000 2.358 75 D HA 0.030 4.981 4.640 0.301 -0.131 0.258 75 D C -0.266 176.133 176.300 0.166 0.000 1.223 75 D CA 0.668 54.804 54.000 0.227 0.000 0.886 75 D CB 0.029 41.016 40.800 0.311 0.000 1.120 75 D HN -0.261 8.096 8.370 0.090 0.067 0.482 76 R N 1.333 121.967 120.500 0.223 0.000 2.698 76 R HA 0.485 5.076 4.340 0.110 -0.185 0.275 76 R C -1.654 174.756 176.300 0.182 0.000 1.001 76 R CA -0.887 55.325 56.100 0.188 0.000 0.896 76 R CB 4.858 35.331 30.300 0.288 0.000 1.218 76 R HN 0.667 9.120 8.270 0.306 0.000 0.462 77 V N -1.934 118.059 119.914 0.131 0.000 2.581 77 V HA 0.388 4.676 4.120 0.280 0.000 0.303 77 V C -2.752 173.470 176.094 0.213 0.000 1.041 77 V CA -2.161 60.233 62.300 0.158 0.000 0.907 77 V CB 2.073 33.847 31.823 -0.082 0.000 0.994 77 V HN 0.579 8.838 8.190 0.114 0.000 0.442 78 V N 3.062 123.129 119.914 0.255 0.000 2.623 78 V HA 0.535 4.863 4.120 0.089 -0.155 0.304 78 V C -0.788 175.337 176.094 0.051 0.000 1.054 78 V CA -1.381 60.956 62.300 0.061 0.000 0.882 78 V CB 2.865 34.608 31.823 -0.133 0.000 1.002 78 V HN -0.268 8.202 8.190 0.467 0.000 0.424 79 I N 3.664 124.261 120.570 0.045 0.000 3.076 79 I HA 0.362 4.800 4.170 0.163 -0.170 0.313 79 I C -0.907 175.213 176.117 0.005 0.000 1.053 79 I CA -2.230 59.114 61.300 0.073 0.000 1.048 79 I CB 1.955 39.993 38.000 0.064 0.000 1.264 79 I HN 0.450 8.666 8.210 0.010 0.000 0.498 80 N N -0.418 118.269 118.700 -0.023 0.000 2.458 80 N HA 0.263 4.787 4.740 -0.360 0.000 0.271 80 N C 0.528 175.960 175.510 -0.130 0.000 1.210 80 N CA 0.280 53.226 53.050 -0.174 0.000 0.978 80 N CB 1.562 39.948 38.487 -0.168 0.000 1.206 80 N HN 0.028 8.319 8.380 0.015 0.099 0.536 81 T N 2.051 116.515 114.554 -0.151 0.000 4.029 81 T HA -0.003 4.612 4.350 0.079 -0.217 0.226 81 T C -0.705 174.004 174.700 0.015 0.000 0.838 81 T CA 0.147 62.244 62.100 -0.005 0.000 0.907 81 T CB -1.403 67.487 68.868 0.036 0.000 1.296 81 T HN 0.119 8.200 8.240 -0.265 0.000 0.711 82 N N 1.002 119.710 118.700 0.013 0.000 2.734 82 N HA -0.018 4.734 4.740 0.021 0.000 0.364 82 N C -1.790 173.732 175.510 0.020 0.000 0.794 82 N CA 1.831 54.888 53.050 0.011 0.000 1.726 82 N CB 0.641 39.120 38.487 -0.013 0.000 0.886 82 N HN -0.091 8.200 8.380 0.004 0.091 1.702 83 c N -1.139 117.467 118.600 0.011 0.000 4.202 83 c HA 0.021 4.606 4.570 0.025 0.000 0.333 83 c C -1.891 172.221 174.090 0.037 0.000 2.116 83 c CA 0.009 56.349 56.329 0.019 0.000 1.592 83 c CB 0.815 43.330 42.510 0.008 0.000 2.912 83 c HN -0.076 8.154 8.230 -0.000 0.000 0.558 84 E N 1.991 122.209 120.200 0.031 0.000 2.129 84 E HA -0.046 4.345 4.350 0.067 0.000 0.283 84 E C -0.916 175.749 176.600 0.108 0.000 1.080 84 E CA -0.899 55.533 56.400 0.053 0.000 0.867 84 E CB 0.060 29.769 29.700 0.014 0.000 1.056 84 E HN -0.407 7.957 8.360 0.006 0.000 0.404 85 Y N 7.787 128.082 120.300 -0.008 0.000 2.713 85 Y HA -0.314 4.224 4.550 -0.019 0.000 0.341 85 Y C -1.684 174.220 175.900 0.007 0.000 1.167 85 Y CA -0.270 57.827 58.100 -0.006 0.000 1.503 85 Y CB -0.295 38.166 38.460 0.002 0.000 1.199 85 Y HN 0.492 8.912 8.280 0.233 0.000 0.525 86 A N 7.230 129.984 122.820 -0.111 0.000 1.898 86 A HA -0.012 4.269 4.320 -0.065 0.000 0.214 86 A C -1.074 176.336 177.584 -0.290 0.000 1.183 86 A CA 1.035 52.971 52.037 -0.169 0.000 0.622 86 A CB 1.625 20.508 19.000 -0.195 0.000 0.824 86 A HN -0.087 8.099 8.150 0.060 0.000 0.444 87 G N -4.629 103.858 108.800 -0.523 0.000 2.350 87 G HA2 -0.100 3.296 3.960 -0.940 0.000 0.304 87 G HA3 -0.100 3.814 3.960 -0.076 0.000 0.304 87 G C -3.210 171.779 174.900 0.148 0.000 1.421 87 G CA -0.413 44.455 45.100 -0.387 0.000 0.934 87 G HN -0.616 7.408 8.290 -0.443 0.000 0.632 88 A N -1.205 121.753 122.820 0.230 0.000 2.320 88 A HA 0.797 5.414 4.320 0.370 -0.075 0.334 88 A C -1.661 176.072 177.584 0.249 0.000 1.147 88 A CA -1.970 50.264 52.037 0.330 0.000 0.820 88 A CB 3.080 22.291 19.000 0.352 0.000 1.218 88 A HN 0.282 8.494 8.150 0.103 0.000 0.482 89 I N -7.200 113.558 120.570 0.314 0.000 2.934 89 I HA 0.964 5.464 4.170 0.344 -0.123 0.306 89 I C -1.722 174.732 176.117 0.561 0.000 1.110 89 I CA -2.131 59.401 61.300 0.387 0.000 1.019 89 I CB 4.540 42.697 38.000 0.261 0.000 1.227 89 I HN 0.545 8.953 8.210 0.331 0.000 0.434 90 T N 0.600 115.591 114.554 0.729 0.000 3.097 90 T HA 0.437 5.282 4.350 0.554 -0.162 0.332 90 T C -1.073 173.868 174.700 0.403 0.000 1.269 90 T CA -1.180 61.249 62.100 0.548 0.000 1.076 90 T CB 1.840 70.917 68.868 0.349 0.000 1.209 90 T HN 0.489 9.220 8.240 0.817 0.000 0.474 91 H N 9.627 128.656 119.070 -0.067 0.000 2.989 91 H HA 0.128 4.519 4.556 -0.275 0.000 0.284 91 H C 0.643 175.936 175.328 -0.058 0.000 1.440 91 H CA -0.561 55.357 56.048 -0.218 0.000 1.209 91 H CB -1.006 28.554 29.762 -0.337 0.000 1.453 91 H HN 0.435 8.645 8.280 0.144 0.156 0.550 92 T N 1.569 116.197 114.554 0.123 0.000 2.821 92 T HA -0.150 4.247 4.350 0.079 0.000 0.267 92 T C 0.537 175.264 174.700 0.046 0.000 1.046 92 T CA 2.282 64.433 62.100 0.085 0.000 1.139 92 T CB 0.339 69.264 68.868 0.096 0.000 0.871 92 T HN -0.520 7.727 8.240 0.164 0.091 0.454 93 G N -0.058 108.761 108.800 0.031 0.000 4.729 93 G HA2 0.212 4.172 3.960 0.001 0.000 0.258 93 G HA3 0.212 4.180 3.960 0.014 0.000 0.258 93 G C -1.458 173.426 174.900 -0.027 0.000 1.188 93 G CA -0.040 45.064 45.100 0.006 0.000 0.866 93 G HN -0.156 8.160 8.290 0.042 0.000 0.562 94 A N 1.211 123.991 122.820 -0.067 0.000 2.229 94 A HA 0.396 4.712 4.320 -0.150 -0.086 0.211 94 A C -0.011 177.484 177.584 -0.149 0.000 1.193 94 A CA -0.484 51.456 52.037 -0.162 0.000 0.879 94 A CB 1.519 20.308 19.000 -0.351 0.000 0.911 94 A HN -0.252 7.872 8.150 -0.043 0.000 0.492 95 S N -3.680 111.968 115.700 -0.086 0.000 3.698 95 S HA -0.297 4.150 4.470 -0.038 0.000 0.338 95 S C 0.215 174.772 174.600 -0.072 0.000 1.089 95 S CA 0.768 58.931 58.200 -0.062 0.000 0.991 95 S CB -1.661 61.506 63.200 -0.055 0.000 0.909 95 S HN 0.191 8.466 8.310 -0.058 0.000 0.485 96 G N -2.642 106.115 108.800 -0.072 0.000 2.160 96 G HA2 -0.405 3.629 3.960 0.124 0.000 0.251 96 G HA3 -0.405 3.560 3.960 0.009 0.000 0.251 96 G C -1.174 173.640 174.900 -0.144 0.000 1.008 96 G CA 0.639 45.731 45.100 -0.014 0.000 0.724 96 G HN 0.593 8.830 8.290 -0.065 0.014 0.514 97 N N -1.972 116.489 118.700 -0.398 0.000 3.132 97 N HA -0.030 4.486 4.740 -0.375 0.000 0.292 97 N C -0.883 174.272 175.510 -0.592 0.000 0.904 97 N CA 0.387 53.181 53.050 -0.426 0.000 1.334 97 N CB 1.724 40.099 38.487 -0.186 0.000 1.159 97 N HN -0.512 7.471 8.380 -0.390 0.163 1.241 98 N N 3.472 121.950 118.700 -0.371 0.000 2.411 98 N HA -0.161 4.458 4.740 -0.201 0.000 0.282 98 N C -1.544 173.798 175.510 -0.279 0.000 1.322 98 N CA 0.849 53.744 53.050 -0.258 0.000 0.943 98 N CB -0.579 37.819 38.487 -0.149 0.000 1.266 98 N HN -0.478 7.735 8.380 -0.277 0.000 0.486 99 F N 3.913 123.686 119.950 -0.296 0.000 2.429 99 F HA -0.137 4.389 4.527 -0.002 0.000 0.348 99 F C 0.477 176.240 175.800 -0.062 0.000 1.109 99 F CA 0.570 58.494 58.000 -0.126 0.000 1.232 99 F CB 1.258 40.182 39.000 -0.127 0.000 1.157 99 F HN -0.213 8.040 8.300 -0.079 0.000 0.564 100 V N -0.641 119.547 119.914 0.456 0.000 3.046 100 V HA 0.535 4.968 4.120 0.521 0.000 0.316 100 V C -1.885 174.539 176.094 0.551 0.000 1.104 100 V CA -2.987 59.584 62.300 0.452 0.000 1.006 100 V CB 3.276 35.243 31.823 0.241 0.000 1.058 100 V HN 0.363 8.853 8.190 0.500 0.000 0.440 101 G N -0.709 108.292 108.800 0.335 0.000 2.504 101 G HA2 0.396 4.354 3.960 -0.004 0.000 0.288 101 G HA3 0.396 4.360 3.960 -0.194 -0.121 0.288 101 G C -0.500 174.447 174.900 0.078 0.000 1.182 101 G CA -1.077 44.042 45.100 0.032 0.000 0.894 101 G HN -0.039 8.442 8.290 0.318 0.000 0.521 102 c N 0.197 118.829 118.600 0.054 0.000 2.562 102 c HA 0.207 4.840 4.570 0.105 0.000 0.332 102 c C 0.297 174.415 174.090 0.047 0.000 1.201 102 c CA -1.649 54.740 56.329 0.099 0.000 1.803 102 c CB 2.624 45.247 42.510 0.189 0.000 2.328 102 c HN -0.129 8.100 8.230 -0.001 0.000 0.500 103 S N 2.167 117.907 115.700 0.067 0.000 3.356 103 S HA -0.432 4.068 4.470 0.050 0.000 0.376 103 S C 0.517 175.114 174.600 -0.004 0.000 0.924 103 S CA 1.555 59.782 58.200 0.044 0.000 1.316 103 S CB -0.782 62.464 63.200 0.076 0.000 0.922 103 S HN 0.717 9.081 8.310 0.090 0.000 0.553 104 G N 1.526 110.321 108.800 -0.009 0.000 2.179 104 G HA2 -0.428 3.521 3.960 -0.018 0.000 0.260 104 G HA3 -0.428 3.513 3.960 -0.032 0.000 0.260 104 G C -0.368 174.493 174.900 -0.064 0.000 0.977 104 G CA 0.110 45.192 45.100 -0.030 0.000 0.641 104 G HN 0.435 8.729 8.290 0.007 0.000 0.533 105 T N 5.152 119.651 114.554 -0.092 0.000 2.776 105 T HA -0.060 4.175 4.350 -0.191 0.000 0.292 105 T C -0.554 174.071 174.700 -0.125 0.000 0.921 105 T CA 0.806 62.801 62.100 -0.176 0.000 1.038 105 T CB -0.421 68.272 68.868 -0.292 0.000 0.910 105 T HN -0.499 7.507 8.240 -0.067 0.194 0.536 106 N N 0.000 118.643 118.700 -0.096 0.000 1.763 106 N HA 0.000 4.724 4.740 -0.026 0.000 0.220 106 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 106 N CB 0.000 38.497 38.487 0.017 0.000 1.341 106 N HN 0.000 8.314 8.380 -0.109 0.000 0.667