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 1rw1_1_A DATA FIRST_RESID 2 DATA SEQUENCE TYVLYGIKAC DTXKKARTWL DEHKVAYDFH DYKAVGIDRE HLRRWCAEHG DATA SEQUENCE WQTVLNRAGT TFRKLDEAQK ADLDEAKAIE LXLAQPSXIK RPVLELGGRT DATA SEQUENCE LVGFKPDAYA AALA 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 T HA 0.000 4.243 4.350 -0.178 0.000 0.228 2 T C 0.000 174.671 174.700 -0.048 0.000 1.109 2 T CA 0.000 62.025 62.100 -0.126 0.000 1.349 2 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 3 Y N 4.311 124.679 120.300 0.114 0.000 2.346 3 Y HA 0.029 4.824 4.550 0.113 -0.177 0.330 3 Y C -0.618 175.378 175.900 0.159 0.000 1.178 3 Y CA -1.049 57.129 58.100 0.129 0.000 1.331 3 Y CB 1.021 39.559 38.460 0.130 0.000 1.253 3 Y HN 0.496 8.672 8.280 -0.174 0.000 0.529 4 V N 0.688 120.793 119.914 0.318 0.000 2.577 4 V HA 0.394 4.800 4.120 0.180 -0.177 0.303 4 V C -1.851 174.307 176.094 0.107 0.000 1.042 4 V CA -1.146 61.255 62.300 0.167 0.000 0.872 4 V CB 2.696 34.564 31.823 0.075 0.000 0.998 4 V HN 0.061 8.451 8.190 0.334 0.000 0.423 5 L N 8.032 129.303 121.223 0.081 0.000 2.296 5 L HA 0.623 5.188 4.340 0.101 -0.164 0.286 5 L C -2.346 174.556 176.870 0.054 0.000 1.023 5 L CA -1.755 53.137 54.840 0.088 0.000 0.812 5 L CB 2.896 44.978 42.059 0.038 0.000 1.223 5 L HN 0.609 8.945 8.230 0.176 0.000 0.421 6 Y N 4.508 124.856 120.300 0.080 0.000 2.352 6 Y HA 0.886 5.625 4.550 -0.024 -0.203 0.339 6 Y C 0.124 175.941 175.900 -0.137 0.000 0.992 6 Y CA -1.932 56.145 58.100 -0.038 0.000 1.100 6 Y CB 2.310 40.758 38.460 -0.020 0.000 1.192 6 Y HN 0.630 9.101 8.280 0.318 0.000 0.458 7 G N 0.657 109.314 108.800 -0.238 0.000 2.512 7 G HA2 0.057 3.878 3.960 -0.231 0.000 0.181 7 G HA3 0.057 4.062 3.960 0.074 0.000 0.181 7 G C -3.370 171.501 174.900 -0.048 0.000 1.173 7 G CA 0.778 45.783 45.100 -0.157 0.000 0.988 7 G HN 0.180 8.239 8.290 -0.385 0.000 0.485 8 I N -6.934 113.766 120.570 0.217 0.000 3.264 8 I HA 0.647 5.169 4.170 0.320 -0.160 0.315 8 I C -0.730 175.556 176.117 0.282 0.000 1.154 8 I CA -2.172 59.298 61.300 0.284 0.000 0.962 8 I CB 3.431 41.556 38.000 0.208 0.000 1.265 8 I HN -0.237 8.088 8.210 0.192 0.000 0.463 9 K N 1.151 121.698 120.400 0.246 0.000 2.044 9 K HA -0.208 4.112 4.320 0.000 0.000 0.204 9 K C 0.752 177.376 176.600 0.039 0.000 1.049 9 K CA 2.658 59.003 56.287 0.096 0.000 0.945 9 K CB 0.040 32.611 32.500 0.118 0.000 0.724 9 K HN 0.476 8.877 8.250 0.252 0.000 0.440 10 A N -2.092 120.766 122.820 0.064 0.000 3.078 10 A HA 0.043 4.379 4.320 0.026 0.000 0.279 10 A C -1.747 175.862 177.584 0.043 0.000 1.594 10 A CA -0.460 51.602 52.037 0.043 0.000 1.301 10 A CB -2.021 17.008 19.000 0.049 0.000 1.162 10 A HN 0.007 8.210 8.150 0.088 0.000 0.585 11 C N 3.116 122.430 119.300 0.024 0.000 2.607 11 C HA 0.303 4.781 4.460 0.031 0.000 0.350 11 C C -0.704 174.283 174.990 -0.005 0.000 1.101 11 C CA -1.184 57.848 59.018 0.023 0.000 1.282 11 C CB 2.363 30.127 27.740 0.040 0.000 1.825 11 C HN -0.277 7.918 8.230 0.008 0.040 0.460 12 D N 6.483 126.883 120.400 -0.000 0.000 2.178 12 D HA -0.235 4.393 4.640 -0.020 0.000 0.201 12 D C 0.765 177.047 176.300 -0.029 0.000 0.980 12 D CA 2.179 56.172 54.000 -0.012 0.000 0.842 12 D CB 0.281 41.082 40.800 0.002 0.000 0.948 12 D HN 0.392 8.767 8.370 0.010 0.000 0.472 16 K N 1.661 121.937 120.400 -0.207 0.000 2.026 16 K HA -0.271 3.967 4.320 -0.138 0.000 0.208 16 K C 1.738 177.944 176.600 -0.657 0.000 1.048 16 K CA 3.112 59.237 56.287 -0.270 0.000 0.929 16 K CB 0.188 32.611 32.500 -0.129 0.000 0.713 16 K HN -0.189 7.956 8.250 -0.175 0.000 0.439 17 A N -1.639 120.581 122.820 -1.001 0.000 1.902 17 A HA -0.285 2.721 4.320 -2.189 0.000 0.217 17 A C 2.071 179.389 177.584 -0.443 0.000 1.181 17 A CA 3.328 54.619 52.037 -1.243 0.000 0.623 17 A CB -0.850 17.629 19.000 -0.869 0.000 0.818 17 A HN -0.146 7.537 8.150 -0.780 0.000 0.443 18 R N -2.902 117.419 120.500 -0.299 0.000 2.092 18 R HA -0.301 3.939 4.340 -0.166 0.000 0.231 18 R C 2.274 178.561 176.300 -0.021 0.000 1.119 18 R CA 3.454 59.470 56.100 -0.140 0.000 0.970 18 R CB -0.490 29.740 30.300 -0.116 0.000 0.864 18 R HN 0.108 8.188 8.270 -0.317 0.000 0.440 19 T N 2.477 116.998 114.554 -0.054 0.000 2.746 19 T HA -0.289 4.067 4.350 0.010 0.000 0.267 19 T C 1.468 176.220 174.700 0.086 0.000 1.039 19 T CA 5.162 67.265 62.100 0.006 0.000 1.142 19 T CB -0.479 68.382 68.868 -0.013 0.000 0.866 19 T HN -0.237 7.935 8.240 -0.114 0.000 0.444 20 W N 2.227 123.495 121.300 -0.054 0.000 2.333 20 W HA -0.400 4.397 4.660 0.228 0.000 0.316 20 W C 2.111 178.773 176.519 0.238 0.000 1.215 20 W CA 4.261 61.689 57.345 0.139 0.000 1.278 20 W CB 0.012 29.551 29.460 0.132 0.000 1.154 20 W HN -0.397 7.865 8.180 0.137 0.000 0.486 21 L N -2.171 119.373 121.223 0.534 0.000 2.017 21 L HA -0.569 4.129 4.340 0.596 0.000 0.208 21 L C 2.396 179.434 176.870 0.280 0.000 1.073 21 L CA 3.437 58.530 54.840 0.423 0.000 0.745 21 L CB -0.581 41.534 42.059 0.093 0.000 0.894 21 L HN -0.076 8.400 8.230 0.411 0.000 0.432 22 D N -1.123 119.413 120.400 0.226 0.000 2.117 22 D HA -0.197 4.570 4.640 0.213 0.000 0.197 22 D C 3.342 179.668 176.300 0.042 0.000 0.987 22 D CA 3.097 57.194 54.000 0.162 0.000 0.829 22 D CB -0.682 40.187 40.800 0.114 0.000 0.961 22 D HN 0.114 8.604 8.370 0.201 0.000 0.460 23 E N -0.877 119.299 120.200 -0.039 0.000 2.204 23 E HA -0.183 4.081 4.350 -0.142 0.000 0.194 23 E C 1.785 178.191 176.600 -0.322 0.000 0.989 23 E CA 2.052 58.339 56.400 -0.189 0.000 0.824 23 E CB -0.143 29.402 29.700 -0.259 0.000 0.756 23 E HN -0.348 8.003 8.360 -0.016 0.000 0.477 24 H N -3.493 115.420 119.070 -0.260 0.000 2.533 24 H HA 0.057 4.459 4.556 -0.256 0.000 0.271 24 H C -1.437 173.849 175.328 -0.071 0.000 1.000 24 H CA 0.365 56.257 56.048 -0.259 0.000 1.149 24 H CB -0.072 29.383 29.762 -0.512 0.000 1.375 24 H HN -0.691 7.534 8.280 -0.091 0.000 0.582 25 K N -4.415 116.023 120.400 0.064 0.000 3.117 25 K HA -0.436 3.995 4.320 0.075 -0.066 0.269 25 K C -1.222 175.468 176.600 0.150 0.000 1.098 25 K CA 0.868 57.204 56.287 0.082 0.000 0.785 25 K CB -2.842 29.681 32.500 0.039 0.000 1.242 25 K HN -0.467 7.622 8.250 0.041 0.186 0.491 26 V N -0.421 119.630 119.914 0.229 0.000 2.488 26 V HA -0.090 4.201 4.120 0.286 0.000 0.277 26 V C -0.458 175.855 176.094 0.365 0.000 1.046 26 V CA -0.656 61.830 62.300 0.310 0.000 0.986 26 V CB -0.132 31.886 31.823 0.325 0.000 0.989 26 V HN -0.525 7.791 8.190 0.243 0.020 0.475 27 A N 8.396 131.397 122.820 0.301 0.000 2.366 27 A HA 0.131 4.493 4.320 0.070 0.000 0.272 27 A C -1.553 176.229 177.584 0.329 0.000 1.135 27 A CA -0.235 51.912 52.037 0.183 0.000 0.804 27 A CB 0.817 19.869 19.000 0.086 0.000 1.064 27 A HN 0.250 8.573 8.150 0.288 0.000 0.499 28 Y N -1.773 118.615 120.300 0.148 0.000 2.581 28 Y HA 0.449 5.245 4.550 0.189 -0.133 0.337 28 Y C -2.188 173.779 175.900 0.112 0.000 1.108 28 Y CA -2.601 55.597 58.100 0.163 0.000 1.033 28 Y CB 1.905 40.469 38.460 0.174 0.000 1.318 28 Y HN -0.129 7.958 8.280 -0.322 0.000 0.459 29 D N 1.628 122.143 120.400 0.192 0.000 2.264 29 D HA 0.208 4.874 4.640 0.045 0.000 0.249 29 D C -1.620 174.852 176.300 0.286 0.000 1.070 29 D CA -0.359 53.717 54.000 0.127 0.000 0.912 29 D CB 2.263 43.112 40.800 0.081 0.000 1.193 29 D HN 0.174 8.689 8.370 0.240 0.000 0.427 30 F N 2.709 122.683 119.950 0.040 0.000 2.402 30 F HA 0.552 5.299 4.527 0.073 -0.176 0.355 30 F C -1.476 174.296 175.800 -0.046 0.000 1.123 30 F CA -2.219 55.807 58.000 0.042 0.000 1.021 30 F CB 1.837 40.880 39.000 0.070 0.000 1.160 30 F HN 0.213 8.647 8.300 0.223 0.000 0.451 31 H N 10.495 129.273 119.070 -0.486 0.000 2.690 31 H HA 0.181 4.430 4.556 -0.512 0.000 0.289 31 H C -1.877 172.939 175.328 -0.852 0.000 1.089 31 H CA -1.378 54.304 56.048 -0.610 0.000 1.299 31 H CB 1.602 31.002 29.762 -0.603 0.000 1.405 31 H HN 0.604 8.806 8.280 -0.131 0.000 0.463 32 D N 7.476 127.253 120.400 -1.038 0.000 2.359 32 D HA 0.250 4.543 4.640 -0.902 -0.194 0.230 32 D C 0.380 176.482 176.300 -0.330 0.000 1.118 32 D CA -2.446 51.023 54.000 -0.885 0.000 0.844 32 D CB 1.024 41.284 40.800 -0.899 0.000 1.059 32 D HN 0.221 8.003 8.370 -0.981 0.000 0.493 33 Y N 6.130 126.431 120.300 0.001 0.000 2.256 33 Y HA -0.284 4.479 4.550 0.087 -0.161 0.288 33 Y C 2.452 178.357 175.900 0.008 0.000 1.155 33 Y CA 1.279 59.418 58.100 0.066 0.000 1.203 33 Y CB -0.517 38.026 38.460 0.138 0.000 0.980 33 Y HN 0.416 8.500 8.280 -0.327 0.000 0.530 34 K N -1.902 118.578 120.400 0.132 0.000 2.439 34 K HA -0.224 4.153 4.320 0.096 0.000 0.197 34 K C 0.541 177.151 176.600 0.015 0.000 1.041 34 K CA 1.912 58.247 56.287 0.079 0.000 0.970 34 K CB -0.350 32.200 32.500 0.082 0.000 0.773 34 K HN -0.448 8.065 8.250 0.111 -0.196 0.479 35 A N -1.284 121.506 122.820 -0.050 0.000 2.035 35 A HA 0.102 4.391 4.320 -0.052 0.000 0.208 35 A C 0.734 178.258 177.584 -0.099 0.000 1.206 35 A CA 2.003 53.988 52.037 -0.088 0.000 0.773 35 A CB 1.222 20.131 19.000 -0.151 0.000 0.878 35 A HN -0.114 7.823 8.150 -0.086 0.161 0.469 36 V N -8.448 111.387 119.914 -0.131 0.000 3.392 36 V HA 0.377 4.446 4.120 -0.084 0.000 0.294 36 V C 0.634 176.725 176.094 -0.004 0.000 1.561 36 V CA -0.995 61.226 62.300 -0.131 0.000 1.056 36 V CB 1.397 33.031 31.823 -0.315 0.000 0.882 36 V HN -0.422 7.689 8.190 -0.130 0.000 0.440 37 G N 1.440 110.296 108.800 0.093 0.000 2.569 37 G HA2 -0.363 3.769 3.960 0.165 0.000 0.259 37 G HA3 -0.363 3.662 3.960 0.108 0.000 0.259 37 G C -2.299 172.801 174.900 0.333 0.000 1.263 37 G CA 0.858 46.059 45.100 0.168 0.000 0.928 37 G HN -0.447 7.800 8.290 0.091 0.097 0.572 38 I N -1.200 119.481 120.570 0.185 0.000 3.066 38 I HA 0.164 4.468 4.170 0.223 0.000 0.307 38 I C -2.247 173.891 176.117 0.035 0.000 1.366 38 I CA -1.845 59.537 61.300 0.136 0.000 0.972 38 I CB 3.826 41.827 38.000 0.002 0.000 1.307 38 I HN 0.013 8.285 8.210 0.102 0.000 0.470 39 D N 4.280 124.682 120.400 0.002 0.000 2.533 39 D HA 0.434 5.072 4.640 -0.002 0.000 0.247 39 D C -0.313 175.953 176.300 -0.056 0.000 1.056 39 D CA -1.786 52.217 54.000 0.004 0.000 1.054 39 D CB 1.759 42.595 40.800 0.060 0.000 1.400 39 D HN 0.183 8.535 8.370 -0.030 0.000 0.533 40 R N -1.580 118.887 120.500 -0.054 0.000 2.115 40 R HA -0.355 3.929 4.340 -0.093 0.000 0.230 40 R C 1.521 177.748 176.300 -0.122 0.000 1.111 40 R CA 3.612 59.663 56.100 -0.082 0.000 0.976 40 R CB -0.095 30.171 30.300 -0.057 0.000 0.870 40 R HN 0.432 8.681 8.270 -0.035 0.000 0.445 41 E N -0.896 119.237 120.200 -0.113 0.000 2.085 41 E HA -0.292 3.967 4.350 -0.152 0.000 0.194 41 E C 2.397 178.801 176.600 -0.328 0.000 0.994 41 E CA 3.084 59.380 56.400 -0.175 0.000 0.801 41 E CB -0.407 29.204 29.700 -0.148 0.000 0.743 41 E HN 0.349 8.649 8.360 -0.073 0.016 0.453 42 H N -0.228 118.569 119.070 -0.455 0.000 2.293 42 H HA -0.252 3.789 4.556 -0.858 0.000 0.300 42 H C 2.558 177.189 175.328 -1.162 0.000 1.082 42 H CA 4.344 59.830 56.048 -0.935 0.000 1.308 42 H CB 0.074 29.140 29.762 -1.161 0.000 1.375 42 H HN -0.511 7.956 8.280 -0.161 -0.284 0.495 43 L N -1.948 118.913 121.223 -0.603 0.000 2.083 43 L HA -0.424 3.721 4.340 -0.326 0.000 0.209 43 L C 1.994 178.778 176.870 -0.143 0.000 1.083 43 L CA 3.594 58.238 54.840 -0.326 0.000 0.752 43 L CB -0.654 41.321 42.059 -0.141 0.000 0.899 43 L HN -0.617 7.352 8.230 -0.435 0.000 0.433 44 R N -1.665 118.744 120.500 -0.151 0.000 2.081 44 R HA -0.374 3.955 4.340 -0.018 0.000 0.235 44 R C 2.586 178.860 176.300 -0.044 0.000 1.131 44 R CA 3.824 59.884 56.100 -0.067 0.000 0.960 44 R CB -0.445 29.810 30.300 -0.076 0.000 0.856 44 R HN 0.032 8.192 8.270 -0.184 0.000 0.436 45 R N -0.546 119.878 120.500 -0.128 0.000 2.081 45 R HA -0.330 4.002 4.340 -0.012 0.000 0.235 45 R C 2.647 179.038 176.300 0.152 0.000 1.131 45 R CA 3.373 59.447 56.100 -0.043 0.000 0.960 45 R CB -0.186 30.038 30.300 -0.127 0.000 0.856 45 R HN -0.678 7.452 8.270 -0.235 0.000 0.436 46 W N -1.580 119.746 121.300 0.043 0.000 2.381 46 W HA -0.041 4.712 4.660 0.156 0.000 0.301 46 W C 2.165 178.768 176.519 0.140 0.000 1.205 46 W CA 0.581 57.991 57.345 0.109 0.000 1.285 46 W CB -1.242 28.256 29.460 0.064 0.000 1.133 46 W HN -0.234 7.923 8.180 -0.038 0.000 0.521 47 C N -2.161 117.333 119.300 0.323 0.000 2.440 47 C HA -0.316 4.308 4.460 0.274 0.000 0.278 47 C C 2.512 177.605 174.990 0.172 0.000 1.295 47 C CA 3.493 62.660 59.018 0.249 0.000 1.738 47 C CB -2.206 25.669 27.740 0.225 0.000 1.987 47 C HN -0.022 8.371 8.230 0.271 0.000 0.492 48 A N 0.310 123.204 122.820 0.123 0.000 1.933 48 A HA -0.284 4.076 4.320 0.066 0.000 0.218 48 A C 1.336 178.937 177.584 0.028 0.000 1.175 48 A CA 2.819 54.897 52.037 0.067 0.000 0.628 48 A CB -0.583 18.441 19.000 0.041 0.000 0.814 48 A HN -0.034 8.187 8.150 0.119 0.000 0.444 49 E N -3.062 117.148 120.200 0.017 0.000 2.170 49 E HA -0.219 4.046 4.350 -0.142 0.000 0.191 49 E C 1.343 177.754 176.600 -0.315 0.000 0.981 49 E CA 1.629 57.932 56.400 -0.162 0.000 0.830 49 E CB 0.674 30.248 29.700 -0.209 0.000 0.775 49 E HN -0.374 8.023 8.360 0.087 0.015 0.470 50 H N -5.215 113.882 119.070 0.046 0.000 3.255 50 H HA 0.311 4.861 4.556 -0.011 0.000 0.256 50 H C -0.964 174.353 175.328 -0.019 0.000 1.049 50 H CA 0.630 56.682 56.048 0.007 0.000 1.202 50 H CB 2.861 32.624 29.762 0.003 0.000 1.497 50 H HN -0.561 7.801 8.280 0.137 0.000 0.503 51 G N -0.977 107.892 108.800 0.115 0.000 2.895 51 G HA2 -0.235 3.794 3.960 0.049 0.000 0.686 51 G HA3 -0.235 3.683 3.960 -0.070 0.000 0.686 51 G C 0.074 174.999 174.900 0.042 0.000 1.108 51 G CA -0.547 44.566 45.100 0.021 0.000 0.761 51 G HN -0.234 8.032 8.290 0.141 0.108 0.611 52 W N 1.533 122.863 121.300 0.050 0.000 2.392 52 W HA -0.312 4.384 4.660 0.060 0.000 0.279 52 W C 0.149 176.672 176.519 0.007 0.000 1.225 52 W CA 2.374 59.743 57.345 0.040 0.000 1.233 52 W CB -0.765 28.714 29.460 0.031 0.000 1.122 52 W HN 0.501 8.788 8.180 0.178 0.000 0.561 53 Q N -1.242 118.136 119.800 -0.703 0.000 2.297 53 Q HA -0.262 3.766 4.340 -0.520 0.000 0.204 53 Q C 1.720 177.566 176.000 -0.255 0.000 0.962 53 Q CA 2.952 58.382 55.803 -0.622 0.000 0.879 53 Q CB -0.361 27.866 28.738 -0.852 0.000 0.947 53 Q HN 0.107 7.737 8.270 -1.047 0.013 0.462 54 T N 0.983 115.435 114.554 -0.168 0.000 2.851 54 T HA -0.185 4.094 4.350 -0.118 0.000 0.262 54 T C 1.980 176.645 174.700 -0.058 0.000 1.043 54 T CA 4.099 66.140 62.100 -0.098 0.000 1.140 54 T CB -0.056 68.782 68.868 -0.050 0.000 0.872 54 T HN -0.576 7.438 8.240 -0.172 0.122 0.446 55 V N 1.623 121.550 119.914 0.021 0.000 2.488 55 V HA -0.160 3.956 4.120 -0.006 0.000 0.246 55 V C -0.526 175.618 176.094 0.083 0.000 1.046 55 V CA 2.463 64.802 62.300 0.065 0.000 1.053 55 V CB 0.038 31.977 31.823 0.194 0.000 0.679 55 V HN -0.487 7.738 8.190 0.059 0.000 0.458 56 L N -0.294 120.994 121.223 0.108 0.000 2.319 56 L HA 0.039 4.444 4.340 0.107 0.000 0.280 56 L C -1.692 175.172 176.870 -0.010 0.000 1.099 56 L CA -0.409 54.487 54.840 0.094 0.000 0.828 56 L CB 0.989 43.160 42.059 0.186 0.000 1.150 56 L HN -0.160 8.148 8.230 0.131 0.000 0.442 57 N N 6.095 124.795 118.700 -0.001 0.000 2.895 57 N HA -0.003 4.708 4.740 -0.049 0.000 0.277 57 N C 0.633 176.083 175.510 -0.099 0.000 1.185 57 N CA -0.918 52.116 53.050 -0.028 0.000 1.106 57 N CB -0.988 37.518 38.487 0.031 0.000 1.422 57 N HN 0.584 8.990 8.380 0.042 0.000 0.521 58 R N 2.763 123.093 120.500 -0.284 0.000 2.148 58 R HA -0.287 3.377 4.340 -1.128 0.000 0.227 58 R C 0.878 177.075 176.300 -0.172 0.000 1.103 58 R CA 2.497 58.233 56.100 -0.607 0.000 0.983 58 R CB -0.310 29.586 30.300 -0.673 0.000 0.874 58 R HN -0.437 7.653 8.270 -0.252 0.029 0.451 59 A N -2.764 120.015 122.820 -0.070 0.000 2.119 59 A HA 0.034 4.368 4.320 0.023 0.000 0.217 59 A C 0.121 177.741 177.584 0.060 0.000 1.153 59 A CA 0.580 52.622 52.037 0.008 0.000 0.692 59 A CB 0.270 19.264 19.000 -0.009 0.000 0.799 59 A HN -0.368 7.793 8.150 -0.086 -0.063 0.458 60 G N -2.942 105.904 108.800 0.076 0.000 2.599 60 G HA2 0.046 4.050 3.960 0.073 0.000 0.264 60 G HA3 0.046 4.062 3.960 0.093 0.000 0.264 60 G C -0.500 174.478 174.900 0.131 0.000 1.200 60 G CA -1.259 43.898 45.100 0.094 0.000 0.896 60 G HN -0.639 7.625 8.290 0.061 0.063 0.536 61 T N -2.302 112.312 114.554 0.099 0.000 2.788 61 T HA -0.270 4.132 4.350 0.086 0.000 0.268 61 T C 2.020 176.777 174.700 0.094 0.000 1.044 61 T CA 4.281 66.433 62.100 0.087 0.000 1.139 61 T CB -0.075 68.831 68.868 0.062 0.000 0.867 61 T HN 0.154 8.444 8.240 0.084 0.000 0.454 62 T N 2.556 117.174 114.554 0.106 0.000 2.708 62 T HA -0.320 4.066 4.350 0.061 0.000 0.266 62 T C 0.992 175.755 174.700 0.105 0.000 1.037 62 T CA 4.359 66.514 62.100 0.092 0.000 1.146 62 T CB -0.478 68.447 68.868 0.096 0.000 0.865 62 T HN 0.161 8.468 8.240 0.110 0.000 0.435 63 F N 1.505 121.475 119.950 0.034 0.000 2.134 63 F HA -0.268 4.279 4.527 0.032 0.000 0.299 63 F C 1.704 177.523 175.800 0.031 0.000 1.097 63 F CA 2.605 60.627 58.000 0.036 0.000 1.264 63 F CB 0.119 39.149 39.000 0.051 0.000 1.001 63 F HN -0.754 7.734 8.300 0.313 0.000 0.479 64 R N -1.498 119.110 120.500 0.180 0.000 2.117 64 R HA -0.449 3.969 4.340 0.131 0.000 0.243 64 R C 2.464 178.741 176.300 -0.038 0.000 1.143 64 R CA 3.730 59.883 56.100 0.089 0.000 0.968 64 R CB -0.479 29.883 30.300 0.103 0.000 0.863 64 R HN -0.318 8.094 8.270 0.237 0.000 0.444 65 K N -2.458 117.915 120.400 -0.045 0.000 2.432 65 K HA -0.170 4.125 4.320 -0.041 0.000 0.196 65 K C 0.412 176.946 176.600 -0.110 0.000 1.038 65 K CA 0.619 56.872 56.287 -0.056 0.000 0.986 65 K CB -0.039 32.446 32.500 -0.024 0.000 0.782 65 K HN -0.752 7.465 8.250 -0.016 0.023 0.485 66 L N -0.480 120.618 121.223 -0.209 0.000 2.482 66 L HA -0.355 3.886 4.340 -0.166 0.000 0.273 66 L C 0.004 176.767 176.870 -0.179 0.000 1.228 66 L CA 0.899 55.600 54.840 -0.232 0.000 0.827 66 L CB 0.325 42.138 42.059 -0.410 0.000 1.099 66 L HN -0.682 7.235 8.230 -0.280 0.145 0.494 67 D N 0.285 120.606 120.400 -0.133 0.000 2.371 67 D HA 0.003 4.595 4.640 -0.081 0.000 0.242 67 D C 1.025 177.265 176.300 -0.100 0.000 1.218 67 D CA -0.704 53.240 54.000 -0.095 0.000 0.945 67 D CB 0.883 41.642 40.800 -0.068 0.000 1.137 67 D HN -0.157 8.455 8.370 -0.124 -0.316 0.464 68 E N 0.475 120.635 120.200 -0.066 0.000 2.058 68 E HA -0.311 4.007 4.350 -0.053 0.000 0.194 68 E C 2.399 178.971 176.600 -0.047 0.000 0.997 68 E CA 3.414 59.784 56.400 -0.050 0.000 0.801 68 E CB -0.320 29.363 29.700 -0.029 0.000 0.746 68 E HN 0.441 8.769 8.360 -0.054 0.000 0.450 69 A N -2.000 120.793 122.820 -0.045 0.000 1.972 69 A HA -0.239 4.063 4.320 -0.030 0.000 0.219 69 A C 2.113 179.666 177.584 -0.050 0.000 1.169 69 A CA 2.726 54.740 52.037 -0.039 0.000 0.635 69 A CB -0.836 18.143 19.000 -0.035 0.000 0.810 69 A HN 0.308 8.432 8.150 -0.044 0.000 0.446 70 Q N -4.354 115.401 119.800 -0.074 0.000 2.230 70 Q HA -0.182 4.115 4.340 -0.071 0.000 0.202 70 Q C 0.848 176.793 176.000 -0.092 0.000 0.963 70 Q CA 1.870 57.619 55.803 -0.090 0.000 0.866 70 Q CB 0.211 28.877 28.738 -0.121 0.000 0.931 70 Q HN -0.574 7.524 8.270 -0.083 0.122 0.452 71 K N -4.490 115.853 120.400 -0.096 0.000 2.393 71 K HA 0.036 4.370 4.320 0.024 0.000 0.193 71 K C -0.685 175.948 176.600 0.055 0.000 1.026 71 K CA -0.319 55.956 56.287 -0.020 0.000 1.064 71 K CB 0.564 33.028 32.500 -0.059 0.000 0.833 71 K HN -0.690 7.476 8.250 -0.099 0.025 0.521 72 A N 0.399 123.224 122.820 0.009 0.000 2.401 72 A HA -0.067 4.276 4.320 0.038 0.000 0.259 72 A C -0.363 177.224 177.584 0.005 0.000 1.103 72 A CA 0.559 52.606 52.037 0.017 0.000 0.789 72 A CB 0.492 19.492 19.000 0.000 0.000 1.035 72 A HN -0.846 7.248 8.150 -0.015 0.047 0.491 73 D N -0.957 119.457 120.400 0.024 0.000 2.686 73 D HA -0.402 4.261 4.640 0.038 0.000 0.235 73 D C -0.955 175.319 176.300 -0.042 0.000 1.160 73 D CA 1.194 55.200 54.000 0.012 0.000 0.645 73 D CB -1.900 38.900 40.800 -0.000 0.000 1.039 73 D HN 0.317 8.714 8.370 0.045 0.000 0.423 74 L N -2.710 118.472 121.223 -0.068 0.000 2.439 74 L HA -0.170 3.978 4.340 -0.321 0.000 0.269 74 L C -0.750 175.868 176.870 -0.419 0.000 1.179 74 L CA 1.291 55.934 54.840 -0.328 0.000 0.828 74 L CB 0.462 42.215 42.059 -0.510 0.000 1.106 74 L HN -0.103 8.131 8.230 0.007 0.000 0.467 75 D N -2.006 117.990 120.400 -0.674 0.000 2.752 75 D HA 0.033 4.454 4.640 -0.366 0.000 0.313 75 D C -0.401 175.363 176.300 -0.894 0.000 1.225 75 D CA -1.309 52.357 54.000 -0.558 0.000 0.976 75 D CB 1.560 42.267 40.800 -0.156 0.000 1.443 75 D HN -0.721 7.247 8.370 -0.669 0.000 0.515 76 E N -0.767 119.198 120.200 -0.392 0.000 2.058 76 E HA -0.410 3.805 4.350 -0.224 0.000 0.194 76 E C 1.512 178.005 176.600 -0.179 0.000 0.997 76 E CA 3.845 60.139 56.400 -0.178 0.000 0.801 76 E CB -0.235 29.532 29.700 0.111 0.000 0.746 76 E HN 0.391 8.687 8.360 -0.107 0.000 0.450 77 A N -1.308 121.427 122.820 -0.142 0.000 1.883 77 A HA -0.302 3.974 4.320 -0.073 0.000 0.217 77 A C 2.257 179.760 177.584 -0.135 0.000 1.186 77 A CA 3.052 55.027 52.037 -0.104 0.000 0.624 77 A CB -0.709 18.245 19.000 -0.077 0.000 0.822 77 A HN 0.055 8.184 8.150 -0.127 -0.055 0.444 78 K N -1.803 118.477 120.400 -0.200 0.000 2.057 78 K HA -0.322 3.920 4.320 -0.130 0.000 0.206 78 K C 2.263 178.750 176.600 -0.188 0.000 1.050 78 K CA 3.012 59.187 56.287 -0.187 0.000 0.935 78 K CB 0.003 32.376 32.500 -0.212 0.000 0.715 78 K HN -0.246 8.183 8.250 -0.239 -0.322 0.439 79 A N -0.741 121.898 122.820 -0.302 0.000 1.902 79 A HA -0.259 3.988 4.320 -0.121 0.000 0.217 79 A C 1.590 179.149 177.584 -0.041 0.000 1.181 79 A CA 2.886 54.814 52.037 -0.181 0.000 0.623 79 A CB -0.427 18.428 19.000 -0.241 0.000 0.818 79 A HN -0.514 7.365 8.150 -0.452 0.000 0.443 80 I N -2.814 117.727 120.570 -0.049 0.000 2.226 80 I HA -0.500 3.677 4.170 0.012 0.000 0.245 80 I C 1.805 177.905 176.117 -0.027 0.000 1.100 80 I CA 3.641 64.931 61.300 -0.017 0.000 1.374 80 I CB 0.070 38.055 38.000 -0.025 0.000 1.057 80 I HN -0.474 7.686 8.210 -0.083 0.000 0.413 81 E N -1.330 118.844 120.200 -0.043 0.000 2.110 81 E HA -0.273 4.056 4.350 -0.034 0.000 0.193 81 E C 1.460 178.046 176.600 -0.023 0.000 0.988 81 E CA 1.869 58.247 56.400 -0.037 0.000 0.804 81 E CB -0.263 29.411 29.700 -0.044 0.000 0.745 81 E HN -0.802 7.523 8.360 -0.059 0.000 0.458 85 A N -0.794 122.012 122.820 -0.024 0.000 2.016 85 A HA -0.064 4.247 4.320 -0.015 0.000 0.217 85 A C 0.578 178.153 177.584 -0.015 0.000 1.162 85 A CA 1.665 53.692 52.037 -0.017 0.000 0.662 85 A CB 0.752 19.744 19.000 -0.014 0.000 0.812 85 A HN -0.304 7.833 8.150 -0.021 0.000 0.450 86 Q N -2.696 117.094 119.800 -0.016 0.000 2.932 86 Q HA 0.323 4.661 4.340 -0.005 0.000 0.248 86 Q C -2.311 173.670 176.000 -0.031 0.000 0.982 86 Q CA -2.591 53.208 55.803 -0.008 0.000 0.730 86 Q CB 0.734 29.480 28.738 0.013 0.000 1.249 86 Q HN -0.663 7.596 8.270 -0.017 0.000 0.476 87 P HA -0.151 4.100 4.420 -0.281 0.000 0.223 87 P C 0.148 177.377 177.300 -0.119 0.000 1.144 87 P CA 0.699 63.652 63.100 -0.245 0.000 0.783 87 P CB 0.266 31.702 31.700 -0.441 0.000 0.771 91 K N 5.382 125.823 120.400 0.067 0.000 2.485 91 K HA -0.082 4.262 4.320 0.040 0.000 0.277 91 K C -0.871 175.751 176.600 0.038 0.000 0.990 91 K CA 0.802 57.107 56.287 0.030 0.000 0.994 91 K CB 0.666 33.148 32.500 -0.030 0.000 0.906 91 K HN 0.092 8.376 8.250 0.056 0.000 0.488 92 R N 1.992 122.518 120.500 0.044 0.000 2.832 92 R HA 0.551 4.923 4.340 0.054 0.000 0.271 92 R C -1.746 174.558 176.300 0.007 0.000 0.996 92 R CA -2.736 53.394 56.100 0.050 0.000 0.977 92 R CB 1.320 31.676 30.300 0.092 0.000 1.168 92 R HN 0.106 8.399 8.270 0.038 0.000 0.482 93 P HA 0.082 4.651 4.420 0.033 -0.129 0.274 93 P C -1.393 175.865 177.300 -0.071 0.000 1.260 93 P CA -0.629 62.475 63.100 0.006 0.000 0.793 93 P CB 0.707 32.420 31.700 0.022 0.000 1.048 94 V N -1.781 118.064 119.914 -0.115 0.000 2.459 94 V HA 0.640 4.750 4.120 -0.337 -0.193 0.295 94 V C -1.257 174.804 176.094 -0.056 0.000 1.029 94 V CA -1.273 60.837 62.300 -0.317 0.000 0.874 94 V CB 2.401 33.630 31.823 -0.990 0.000 0.985 94 V HN -0.277 7.895 8.190 -0.030 0.000 0.438 95 L N 7.578 128.747 121.223 -0.089 0.000 2.343 95 L HA 0.669 5.223 4.340 0.063 -0.176 0.278 95 L C -2.420 174.457 176.870 0.012 0.000 0.996 95 L CA -1.827 52.993 54.840 -0.033 0.000 0.831 95 L CB 3.384 45.307 42.059 -0.227 0.000 1.232 95 L HN 0.619 8.753 8.230 -0.160 0.000 0.413 96 E N 6.630 126.947 120.200 0.196 0.000 2.194 96 E HA 0.276 4.745 4.350 0.198 0.000 0.284 96 E C -0.819 175.926 176.600 0.241 0.000 1.035 96 E CA -1.108 55.444 56.400 0.255 0.000 0.836 96 E CB 0.773 30.740 29.700 0.444 0.000 1.070 96 E HN 0.545 9.079 8.360 0.290 0.000 0.401 97 L N 5.615 126.949 121.223 0.186 0.000 2.664 97 L HA 0.183 4.734 4.340 0.351 0.000 0.233 97 L C 0.520 177.572 176.870 0.303 0.000 1.113 97 L CA -0.394 54.587 54.840 0.236 0.000 0.896 97 L CB 0.495 42.577 42.059 0.039 0.000 1.163 97 L HN 0.504 8.823 8.230 0.149 0.000 0.497 98 G N -0.418 108.510 108.800 0.214 0.000 2.472 98 G HA2 -0.200 3.841 3.960 0.135 0.000 0.217 98 G HA3 -0.200 3.845 3.960 0.141 0.000 0.217 98 G C -0.097 174.870 174.900 0.111 0.000 2.125 98 G CA -0.046 45.143 45.100 0.148 0.000 1.637 98 G HN -0.081 8.631 8.290 0.209 -0.296 0.548 99 G N 1.983 110.838 108.800 0.091 0.000 2.880 99 G HA2 -0.054 3.942 3.960 0.060 0.000 0.209 99 G HA3 -0.054 3.938 3.960 0.052 0.000 0.209 99 G C -0.684 174.253 174.900 0.061 0.000 1.157 99 G CA -0.176 44.962 45.100 0.064 0.000 0.779 99 G HN 0.434 8.780 8.290 0.093 0.000 0.539 100 R N -3.247 117.300 120.500 0.078 0.000 2.741 100 R HA 0.234 4.667 4.340 0.069 -0.052 0.274 100 R C -2.664 173.694 176.300 0.097 0.000 1.029 100 R CA -1.466 54.675 56.100 0.069 0.000 0.880 100 R CB 0.976 31.293 30.300 0.028 0.000 1.264 100 R HN -0.762 7.515 8.270 0.094 0.049 0.465 101 T N -1.994 112.638 114.554 0.130 0.000 2.906 101 T HA 0.913 5.471 4.350 0.055 -0.175 0.295 101 T C -0.573 174.198 174.700 0.119 0.000 1.075 101 T CA -1.958 60.212 62.100 0.117 0.000 1.005 101 T CB 3.310 72.236 68.868 0.095 0.000 1.136 101 T HN 0.114 8.851 8.240 0.144 -0.411 0.498 102 L N 2.072 123.262 121.223 -0.055 0.000 2.329 102 L HA 0.358 4.666 4.340 -0.052 0.000 0.279 102 L C -1.448 175.283 176.870 -0.232 0.000 1.014 102 L CA -0.938 53.841 54.840 -0.101 0.000 0.814 102 L CB 2.383 44.392 42.059 -0.083 0.000 1.257 102 L HN 0.399 8.570 8.230 -0.098 0.000 0.424 103 V N 2.120 121.826 119.914 -0.347 0.000 2.448 103 V HA 0.620 4.699 4.120 -0.329 -0.157 0.295 103 V C 0.570 176.554 176.094 -0.183 0.000 1.025 103 V CA -1.612 60.472 62.300 -0.360 0.000 0.859 103 V CB 1.372 32.857 31.823 -0.563 0.000 0.988 103 V HN 0.152 8.129 8.190 -0.354 0.000 0.431 104 G N 6.995 115.731 108.800 -0.105 0.000 2.829 104 G HA2 -0.267 3.888 3.960 -0.028 0.000 0.628 104 G HA3 -0.267 3.648 3.960 -0.073 0.000 0.628 104 G C -2.137 172.771 174.900 0.013 0.000 1.412 104 G CA -0.267 44.805 45.100 -0.048 0.000 0.864 104 G HN 0.120 8.345 8.290 -0.108 0.000 0.544 105 F N 1.819 121.632 119.950 -0.227 0.000 2.366 105 F HA 0.177 4.351 4.527 -0.588 0.000 0.366 105 F C -1.824 173.744 175.800 -0.388 0.000 1.096 105 F CA -1.646 56.089 58.000 -0.442 0.000 1.060 105 F CB 0.937 39.648 39.000 -0.481 0.000 1.282 105 F HN 0.170 8.484 8.300 0.023 0.000 0.450 106 K N 8.092 128.039 120.400 -0.755 0.000 2.425 106 K HA 0.493 4.346 4.320 -0.779 0.000 0.259 106 K C -1.846 174.203 176.600 -0.918 0.000 0.978 106 K CA -3.596 52.250 56.287 -0.736 0.000 0.883 106 K CB 0.689 32.975 32.500 -0.356 0.000 1.110 106 K HN 0.242 8.178 8.250 -0.523 0.000 0.436 107 P HA -0.248 3.466 4.420 -1.177 0.000 0.216 107 P C 0.734 177.787 177.300 -0.411 0.000 1.150 107 P CA 2.244 64.835 63.100 -0.849 0.000 0.843 107 P CB 0.100 31.546 31.700 -0.424 0.000 0.787 108 D N -2.958 117.276 120.400 -0.277 0.000 2.144 108 D HA -0.195 4.402 4.640 -0.071 0.000 0.200 108 D C 1.987 178.205 176.300 -0.135 0.000 0.978 108 D CA 3.393 57.311 54.000 -0.138 0.000 0.833 108 D CB -0.944 39.792 40.800 -0.106 0.000 0.961 108 D HN 0.504 8.680 8.370 -0.304 0.012 0.470 109 A N -0.038 122.679 122.820 -0.171 0.000 1.897 109 A HA -0.179 4.085 4.320 -0.094 0.000 0.215 109 A C 2.248 179.759 177.584 -0.123 0.000 1.181 109 A CA 2.714 54.685 52.037 -0.111 0.000 0.620 109 A CB -0.642 18.310 19.000 -0.079 0.000 0.821 109 A HN -0.504 7.514 8.150 -0.220 0.000 0.443 110 Y N -1.063 118.929 120.300 -0.515 0.000 2.145 110 Y HA -0.461 3.744 4.550 -0.574 0.000 0.286 110 Y C 2.033 177.573 175.900 -0.599 0.000 1.145 110 Y CA 2.328 59.964 58.100 -0.773 0.000 1.148 110 Y CB -0.694 36.878 38.460 -1.480 0.000 0.981 110 Y HN -0.463 7.739 8.280 -0.129 0.000 0.507 111 A N -2.040 120.652 122.820 -0.213 0.000 1.902 111 A HA -0.398 4.140 4.320 0.364 0.000 0.217 111 A C 2.103 179.717 177.584 0.050 0.000 1.181 111 A CA 2.881 55.001 52.037 0.138 0.000 0.623 111 A CB -1.114 18.010 19.000 0.206 0.000 0.818 111 A HN 0.098 8.102 8.150 -0.242 0.000 0.443 112 A N -2.290 120.518 122.820 -0.019 0.000 1.972 112 A HA -0.243 4.081 4.320 0.006 0.000 0.219 112 A C 1.115 178.681 177.584 -0.030 0.000 1.169 112 A CA 2.303 54.330 52.037 -0.017 0.000 0.635 112 A CB -0.350 18.630 19.000 -0.033 0.000 0.810 112 A HN -0.284 7.836 8.150 -0.049 0.000 0.446 113 A N -3.029 119.742 122.820 -0.082 0.000 1.975 113 A HA 0.002 4.280 4.320 -0.070 0.000 0.215 113 A C 0.869 178.405 177.584 -0.080 0.000 1.170 113 A CA 1.817 53.790 52.037 -0.107 0.000 0.656 113 A CB 0.494 19.366 19.000 -0.213 0.000 0.821 113 A HN -0.576 7.390 8.150 -0.118 0.113 0.449 114 L N -5.967 115.232 121.223 -0.039 0.000 2.993 114 L HA 0.194 4.533 4.340 -0.001 0.000 0.264 114 L C -0.295 176.648 176.870 0.122 0.000 1.154 114 L CA -0.087 54.767 54.840 0.024 0.000 0.972 114 L CB 2.001 44.069 42.059 0.015 0.000 1.373 114 L HN -0.583 7.638 8.230 -0.015 0.000 0.564 115 A N 0.000 122.903 122.820 0.139 0.000 2.254 115 A HA 0.000 4.397 4.320 0.128 0.000 0.244 115 A CA 0.000 52.115 52.037 0.130 0.000 0.836 115 A CB 0.000 19.093 19.000 0.155 0.000 0.831 115 A HN 0.000 8.123 8.150 0.130 0.104 0.486