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 1x4u_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRYP TNNFGNCTGC SATFSVLKKR RSCSNCGNSF CSRCCSFKVP DATA SEQUENCE KSSMGATAPE AQRETVFVCA SCNQTLSKSG PSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 3.681 119.379 115.700 -0.003 0.000 2.519 2 S HA 0.268 4.736 4.470 -0.003 0.000 0.309 2 S C -0.504 174.094 174.600 -0.004 0.000 1.100 2 S CA -0.092 58.106 58.200 -0.003 0.000 1.059 2 S CB 2.311 65.509 63.200 -0.003 0.000 1.008 2 S HN 0.007 8.315 8.310 -0.003 0.000 0.478 3 S N 2.634 118.331 115.700 -0.005 0.000 2.525 3 S HA 0.152 4.619 4.470 -0.006 0.000 0.290 3 S C 0.228 174.824 174.600 -0.007 0.000 1.152 3 S CA 0.130 58.326 58.200 -0.006 0.000 1.072 3 S CB 0.593 63.789 63.200 -0.006 0.000 1.027 3 S HN 0.176 8.483 8.310 -0.004 0.000 0.500 4 G N 4.240 113.035 108.800 -0.008 0.000 4.180 4 G HA2 -0.023 3.931 3.960 -0.010 0.000 0.234 4 G HA3 -0.023 3.932 3.960 -0.007 0.000 0.234 4 G C -1.327 173.566 174.900 -0.011 0.000 3.778 4 G CA 0.262 45.356 45.100 -0.009 0.000 0.598 4 G HN 0.194 8.479 8.290 -0.008 0.000 0.220 5 S N 2.063 117.755 115.700 -0.014 0.000 2.532 5 S HA 0.290 4.751 4.470 -0.015 0.000 0.299 5 S C -0.513 174.073 174.600 -0.024 0.000 1.105 5 S CA -0.435 57.755 58.200 -0.017 0.000 1.018 5 S CB 1.624 64.815 63.200 -0.014 0.000 1.021 5 S HN 0.073 8.375 8.310 -0.014 0.000 0.483 6 S N 3.788 119.470 115.700 -0.031 0.000 2.457 6 S HA 0.128 4.569 4.470 -0.048 0.000 0.289 6 S C 0.605 175.170 174.600 -0.058 0.000 1.163 6 S CA -0.414 57.758 58.200 -0.048 0.000 1.078 6 S CB 0.601 63.770 63.200 -0.052 0.000 0.987 6 S HN 0.264 8.559 8.310 -0.026 0.000 0.482 7 G N 4.501 113.259 108.800 -0.069 0.000 4.477 7 G HA2 0.165 4.090 3.960 -0.058 0.000 0.319 7 G HA3 0.165 4.093 3.960 -0.053 0.000 0.319 7 G C -1.274 173.554 174.900 -0.119 0.000 1.391 7 G CA -0.097 44.961 45.100 -0.070 0.000 1.261 7 G HN 0.333 8.582 8.290 -0.069 0.000 0.556 8 R N 2.018 122.408 120.500 -0.183 0.000 2.837 8 R HA 0.190 4.330 4.340 -0.333 0.000 0.271 8 R C -1.058 175.046 176.300 -0.327 0.000 0.993 8 R CA -1.613 54.258 56.100 -0.382 0.000 0.931 8 R CB 0.933 30.875 30.300 -0.598 0.000 1.206 8 R HN -0.114 8.067 8.270 -0.148 0.000 0.474 9 Y N -1.087 119.219 120.300 0.011 0.000 3.073 9 Y HA -0.162 4.392 4.550 0.006 0.000 0.343 9 Y C -0.988 174.917 175.900 0.008 0.000 1.274 9 Y CA -1.548 56.557 58.100 0.009 0.000 1.554 9 Y CB -1.103 37.364 38.460 0.013 0.000 1.250 9 Y HN -0.039 7.773 8.280 -0.780 0.000 0.622 10 P HA -0.080 4.377 4.420 0.061 0.000 0.234 10 P C -0.580 176.793 177.300 0.122 0.000 1.167 10 P CA 0.537 63.696 63.100 0.098 0.000 0.763 10 P CB 0.413 32.149 31.700 0.061 0.000 0.835 11 T N -0.639 114.037 114.554 0.203 0.000 2.912 11 T HA 0.100 4.498 4.350 0.079 0.000 0.280 11 T C -1.184 173.655 174.700 0.232 0.000 0.989 11 T CA -1.449 60.736 62.100 0.143 0.000 0.995 11 T CB 1.652 70.541 68.868 0.034 0.000 1.077 11 T HN -0.669 7.667 8.240 0.300 0.085 0.531 12 N N 1.031 119.817 118.700 0.144 0.000 2.312 12 N HA 0.062 4.950 4.740 0.248 0.000 0.296 12 N C -1.356 174.256 175.510 0.169 0.000 1.193 12 N CA -0.756 52.396 53.050 0.169 0.000 0.773 12 N CB 1.960 40.513 38.487 0.110 0.000 1.435 12 N HN -0.049 8.380 8.380 0.082 0.000 0.484 13 N N 2.739 121.542 118.700 0.171 0.000 2.283 13 N HA -0.132 4.723 4.740 0.191 0.000 0.236 13 N C -1.072 174.577 175.510 0.232 0.000 1.252 13 N CA 1.054 54.203 53.050 0.165 0.000 0.856 13 N CB 0.563 39.098 38.487 0.079 0.000 1.099 13 N HN 0.073 8.556 8.380 0.170 0.000 0.444 14 F N -0.386 119.560 119.950 -0.006 0.000 2.754 14 F HA 0.314 4.849 4.527 0.012 0.000 0.320 14 F C -0.040 175.783 175.800 0.038 0.000 1.156 14 F CA -1.470 56.535 58.000 0.009 0.000 0.950 14 F CB 2.390 41.385 39.000 -0.008 0.000 1.388 14 F HN -0.138 8.206 8.300 0.072 0.000 0.485 15 G N -1.696 107.072 108.800 -0.053 0.000 2.267 15 G HA2 -0.346 3.650 3.960 0.059 0.000 0.257 15 G HA3 -0.346 3.333 3.960 -0.468 0.000 0.257 15 G C -2.032 172.918 174.900 0.084 0.000 0.998 15 G CA 0.640 45.667 45.100 -0.122 0.000 0.620 15 G HN 0.638 9.095 8.290 0.278 0.000 0.529 16 N N -3.257 115.484 118.700 0.069 0.000 2.902 16 N HA 0.222 4.749 4.740 -0.355 0.000 0.268 16 N C -1.949 173.556 175.510 -0.007 0.000 1.450 16 N CA -2.133 50.850 53.050 -0.112 0.000 0.819 16 N CB 3.331 41.675 38.487 -0.238 0.000 1.540 16 N HN -0.790 7.474 8.380 0.016 0.125 0.545 17 C N -0.822 118.275 119.300 -0.339 0.000 2.703 17 C HA -0.124 4.500 4.460 0.272 0.000 0.411 17 C C 0.943 175.914 174.990 -0.031 0.000 1.290 17 C CA 1.495 60.497 59.018 -0.027 0.000 2.054 17 C CB 0.444 28.153 27.740 -0.051 0.000 2.732 17 C HN 0.305 8.111 8.230 -0.707 0.000 0.650 18 T N 7.496 121.973 114.554 -0.128 0.000 3.244 18 T HA 0.122 4.454 4.350 -0.030 0.000 0.254 18 T C -0.273 174.548 174.700 0.200 0.000 1.024 18 T CA 1.579 63.627 62.100 -0.087 0.000 0.920 18 T CB -0.244 68.417 68.868 -0.346 0.000 1.042 18 T HN 0.155 8.195 8.240 -0.334 0.000 0.572 19 G N 0.594 109.556 108.800 0.271 0.000 2.754 19 G HA2 0.118 4.222 3.960 0.240 0.000 0.205 19 G HA3 0.118 4.286 3.960 0.345 0.000 0.205 19 G C -0.578 174.401 174.900 0.132 0.000 1.213 19 G CA 0.499 45.759 45.100 0.267 0.000 0.616 19 G HN -0.213 8.105 8.290 0.207 0.096 0.900 20 C N -2.055 117.305 119.300 0.101 0.000 3.183 20 C HA 0.446 4.929 4.460 0.039 0.000 0.285 20 C C -0.075 174.905 174.990 -0.016 0.000 1.313 20 C CA -2.626 56.414 59.018 0.037 0.000 1.711 20 C CB 1.114 28.874 27.740 0.033 0.000 2.135 20 C HN -0.544 7.764 8.230 0.131 0.000 0.651 21 S N 0.361 116.041 115.700 -0.033 0.000 3.549 21 S HA -0.417 4.176 4.470 -0.108 -0.188 0.366 21 S C -0.976 173.533 174.600 -0.153 0.000 1.012 21 S CA 1.381 59.528 58.200 -0.090 0.000 1.141 21 S CB -1.608 61.559 63.200 -0.055 0.000 0.910 21 S HN -0.144 8.111 8.310 0.005 0.058 0.471 22 A N 0.229 122.916 122.820 -0.222 0.000 2.341 22 A HA 0.175 4.380 4.320 -0.191 0.000 0.326 22 A C -0.746 176.541 177.584 -0.494 0.000 1.402 22 A CA -1.287 50.592 52.037 -0.264 0.000 0.957 22 A CB 0.444 19.334 19.000 -0.183 0.000 1.151 22 A HN -0.549 7.469 8.150 -0.214 0.004 0.533 23 T N 5.149 119.473 114.554 -0.382 0.000 2.923 23 T HA -0.387 3.671 4.350 -0.488 0.000 0.320 23 T C 0.056 174.488 174.700 -0.446 0.000 1.074 23 T CA 2.375 64.234 62.100 -0.402 0.000 1.131 23 T CB 0.458 69.222 68.868 -0.174 0.000 1.058 23 T HN -0.004 8.082 8.240 -0.256 0.000 0.535 24 F N 5.373 125.308 119.950 -0.026 0.000 2.406 24 F HA 0.094 4.616 4.527 -0.008 0.000 0.358 24 F C -0.167 175.624 175.800 -0.015 0.000 1.161 24 F CA -0.429 57.562 58.000 -0.015 0.000 1.185 24 F CB -1.578 37.415 39.000 -0.011 0.000 1.421 24 F HN 0.249 8.522 8.300 -0.044 0.000 0.576 25 S N 3.481 119.238 115.700 0.094 0.000 2.617 25 S HA -0.019 4.481 4.470 0.051 0.000 0.259 25 S C 0.449 175.089 174.600 0.067 0.000 1.301 25 S CA -0.928 57.306 58.200 0.058 0.000 0.984 25 S CB 1.472 64.684 63.200 0.020 0.000 0.954 25 S HN -0.388 7.952 8.310 0.050 0.000 0.572 26 V N -0.872 119.066 119.914 0.041 0.000 2.428 26 V HA -0.259 3.881 4.120 0.035 0.000 0.255 26 V C 0.212 176.326 176.094 0.032 0.000 1.080 26 V CA 2.598 64.917 62.300 0.033 0.000 1.083 26 V CB 0.097 31.931 31.823 0.019 0.000 0.665 26 V HN 0.257 8.466 8.190 0.031 0.000 0.461 27 L N -4.280 116.963 121.223 0.032 0.000 2.049 27 L HA -0.108 4.244 4.340 0.020 0.000 0.203 27 L C 0.177 177.073 176.870 0.044 0.000 1.074 27 L CA 1.322 56.179 54.840 0.028 0.000 0.749 27 L CB 0.141 42.211 42.059 0.019 0.000 0.907 27 L HN -0.872 7.350 8.230 0.030 0.026 0.439 28 K N -0.941 119.501 120.400 0.070 0.000 2.350 28 K HA -0.089 4.286 4.320 0.091 0.000 0.279 28 K C -1.169 175.524 176.600 0.155 0.000 1.027 28 K CA 0.127 56.486 56.287 0.120 0.000 0.969 28 K CB 0.810 33.398 32.500 0.145 0.000 0.954 28 K HN -0.928 7.300 8.250 0.062 0.059 0.474 29 K N 2.431 122.907 120.400 0.126 0.000 2.274 29 K HA 0.112 4.443 4.320 0.018 0.000 0.262 29 K C -0.549 176.028 176.600 -0.038 0.000 0.961 29 K CA -1.221 55.087 56.287 0.035 0.000 0.833 29 K CB 1.543 34.038 32.500 -0.008 0.000 1.102 29 K HN 0.143 8.463 8.250 0.116 0.000 0.436 30 R N 6.132 126.416 120.500 -0.360 0.000 2.498 30 R HA -0.243 3.307 4.340 -1.318 0.000 0.334 30 R C 0.220 176.312 176.300 -0.347 0.000 1.106 30 R CA 0.846 56.418 56.100 -0.880 0.000 0.995 30 R CB -0.486 29.093 30.300 -1.203 0.000 0.989 30 R HN 0.554 8.639 8.270 -0.309 0.000 0.455 31 R N 5.941 126.365 120.500 -0.127 0.000 2.580 31 R HA 0.138 4.450 4.340 -0.046 0.000 0.267 31 R C -1.544 174.774 176.300 0.030 0.000 1.125 31 R CA -0.082 56.010 56.100 -0.013 0.000 1.188 31 R CB 1.583 31.921 30.300 0.062 0.000 1.155 31 R HN 0.260 8.516 8.270 -0.023 0.000 0.586 32 S N -1.000 114.748 115.700 0.079 0.000 2.647 32 S HA 0.322 5.051 4.470 0.130 -0.182 0.300 32 S C -0.479 174.233 174.600 0.187 0.000 1.129 32 S CA -1.551 56.719 58.200 0.116 0.000 1.029 32 S CB 1.265 64.496 63.200 0.051 0.000 1.007 32 S HN -0.002 8.347 8.310 0.066 0.000 0.484 33 C N 4.956 124.428 119.300 0.288 0.000 2.745 33 C HA -0.092 4.503 4.460 0.225 0.000 0.387 33 C C 1.386 176.475 174.990 0.165 0.000 1.312 33 C CA 1.102 60.272 59.018 0.253 0.000 2.204 33 C CB 1.207 29.146 27.740 0.331 0.000 2.686 33 C HN 0.501 8.947 8.230 0.360 0.000 0.705 34 S N 1.951 117.732 115.700 0.134 0.000 2.499 34 S HA 0.098 4.625 4.470 0.096 0.000 0.225 34 S C 0.801 175.446 174.600 0.075 0.000 1.050 34 S CA 2.145 60.404 58.200 0.099 0.000 0.928 34 S CB 0.509 63.766 63.200 0.093 0.000 0.803 34 S HN 0.516 8.905 8.310 0.131 0.000 0.506 35 N N 0.718 119.461 118.700 0.072 0.000 2.255 35 N HA 0.007 4.773 4.740 0.043 0.000 0.192 35 N C 1.610 177.161 175.510 0.068 0.000 1.049 35 N CA 1.797 54.879 53.050 0.053 0.000 0.886 35 N CB 0.304 38.810 38.487 0.032 0.000 1.064 35 N HN -0.473 7.955 8.380 0.079 0.000 0.457 36 C N -2.309 117.046 119.300 0.092 0.000 2.440 36 C HA -0.004 4.505 4.460 0.080 0.000 0.278 36 C C 0.848 175.907 174.990 0.116 0.000 1.295 36 C CA 0.841 59.925 59.018 0.110 0.000 1.738 36 C CB -0.791 27.046 27.740 0.160 0.000 1.987 36 C HN -0.276 8.010 8.230 0.093 0.000 0.492 37 G N 1.413 110.299 108.800 0.144 0.000 2.204 37 G HA2 -0.375 3.863 3.960 0.123 0.000 0.244 37 G HA3 -0.375 3.635 3.960 0.083 0.000 0.244 37 G C -1.218 173.748 174.900 0.111 0.000 1.062 37 G CA -0.016 45.155 45.100 0.118 0.000 0.798 37 G HN 0.106 8.485 8.290 0.170 0.013 0.496 38 N N -0.737 118.071 118.700 0.179 0.000 2.518 38 N HA 0.230 4.958 4.740 -0.020 0.000 0.284 38 N C -1.107 174.338 175.510 -0.109 0.000 1.230 38 N CA -1.485 51.572 53.050 0.011 0.000 0.941 38 N CB 2.847 41.298 38.487 -0.061 0.000 1.219 38 N HN -0.616 7.958 8.380 0.323 0.000 0.560 39 S N -0.044 115.449 115.700 -0.346 0.000 2.562 39 S HA 0.601 5.210 4.470 -0.107 -0.204 0.275 39 S C -0.897 173.356 174.600 -0.578 0.000 1.281 39 S CA 0.749 58.781 58.200 -0.281 0.000 1.045 39 S CB 1.038 64.137 63.200 -0.167 0.000 0.962 39 S HN 0.418 8.533 8.310 -0.326 0.000 0.503 40 F N -0.607 119.466 119.950 0.206 0.000 2.686 40 F HA 0.318 5.037 4.527 0.319 0.000 0.311 40 F C -1.067 174.987 175.800 0.422 0.000 1.128 40 F CA -0.768 57.404 58.000 0.287 0.000 0.946 40 F CB 4.623 43.728 39.000 0.175 0.000 1.336 40 F HN -0.206 8.189 8.300 0.157 0.000 0.457 41 C N -1.875 117.766 119.300 0.569 0.000 2.641 41 C HA 0.373 5.234 4.460 0.668 0.000 0.318 41 C C 1.443 176.586 174.990 0.255 0.000 1.490 41 C CA -1.217 58.054 59.018 0.422 0.000 2.260 41 C CB 1.681 29.520 27.740 0.166 0.000 2.103 41 C HN 0.299 8.831 8.230 0.503 0.000 0.641 42 S N -1.337 114.457 115.700 0.156 0.000 2.701 42 S HA -0.075 4.415 4.470 0.033 0.000 0.220 42 S C 0.084 174.698 174.600 0.024 0.000 0.954 42 S CA 0.765 58.999 58.200 0.057 0.000 0.936 42 S CB -0.902 62.315 63.200 0.027 0.000 0.777 42 S HN 0.301 8.707 8.310 0.161 0.000 0.518 43 R N -2.302 118.236 120.500 0.063 0.000 2.342 43 R HA 0.185 4.518 4.340 -0.011 0.000 0.204 43 R C 0.927 177.281 176.300 0.089 0.000 0.882 43 R CA 1.125 57.248 56.100 0.039 0.000 1.041 43 R CB 1.289 31.613 30.300 0.041 0.000 1.188 43 R HN -0.670 7.558 8.270 0.110 0.108 0.598 44 C N -0.541 118.852 119.300 0.155 0.000 2.518 44 C HA 0.096 4.726 4.460 0.283 0.000 0.283 44 C C 0.472 175.575 174.990 0.189 0.000 1.351 44 C CA 1.911 61.047 59.018 0.196 0.000 1.745 44 C CB 0.332 28.181 27.740 0.181 0.000 2.107 44 C HN -0.275 8.055 8.230 0.167 0.000 0.502 45 C N 0.207 119.596 119.300 0.148 0.000 2.271 45 C HA 0.127 4.760 4.460 0.122 -0.100 0.364 45 C C -0.945 174.121 174.990 0.126 0.000 1.337 45 C CA -0.700 58.401 59.018 0.139 0.000 1.753 45 C CB -2.078 25.755 27.740 0.154 0.000 2.123 45 C HN -0.520 7.812 8.230 0.170 0.000 0.577 46 S N 0.295 116.059 115.700 0.107 0.000 2.526 46 S HA 0.067 4.537 4.470 -0.000 0.000 0.245 46 S C -0.944 173.593 174.600 -0.104 0.000 1.103 46 S CA -0.412 57.772 58.200 -0.027 0.000 1.095 46 S CB -0.079 63.011 63.200 -0.184 0.000 0.826 46 S HN -0.343 7.953 8.310 0.162 0.111 0.468 47 F N 1.629 121.736 119.950 0.262 0.000 2.449 47 F HA 0.145 4.732 4.527 0.100 0.000 0.342 47 F C -1.456 174.375 175.800 0.051 0.000 1.127 47 F CA -1.126 56.949 58.000 0.126 0.000 0.975 47 F CB 3.438 42.456 39.000 0.030 0.000 1.146 47 F HN -0.699 7.845 8.300 0.535 0.076 0.444 48 K N 5.268 125.689 120.400 0.036 0.000 2.227 48 K HA 0.701 4.992 4.320 -0.423 -0.225 0.280 48 K C -0.703 175.850 176.600 -0.079 0.000 1.041 48 K CA -0.438 55.717 56.287 -0.221 0.000 0.905 48 K CB 1.039 33.346 32.500 -0.323 0.000 1.068 48 K HN 0.388 8.672 8.250 0.057 0.000 0.470 49 V N -1.095 118.761 119.914 -0.096 0.000 3.012 49 V HA 0.666 4.764 4.120 -0.038 0.000 0.307 49 V C -2.641 173.418 176.094 -0.058 0.000 1.166 49 V CA -4.132 58.140 62.300 -0.047 0.000 0.974 49 V CB 3.174 34.989 31.823 -0.014 0.000 1.040 49 V HN 0.881 8.870 8.190 -0.153 0.110 0.428 50 P HA 0.266 4.880 4.420 -0.044 -0.221 0.271 50 P C -0.531 176.755 177.300 -0.024 0.000 1.216 50 P CA -0.777 62.302 63.100 -0.036 0.000 0.776 50 P CB 1.060 32.744 31.700 -0.027 0.000 0.881 51 K N 0.890 121.279 120.400 -0.020 0.000 2.284 51 K HA -0.111 4.206 4.320 -0.006 0.000 0.198 51 K C 2.058 178.654 176.600 -0.006 0.000 1.048 51 K CA 2.331 58.612 56.287 -0.009 0.000 0.987 51 K CB -0.219 32.278 32.500 -0.005 0.000 0.800 51 K HN 0.308 8.543 8.250 -0.024 0.000 0.486 52 S N -0.079 115.616 115.700 -0.009 0.000 2.387 52 S HA -0.342 4.125 4.470 -0.005 0.000 0.230 52 S C 0.479 175.076 174.600 -0.006 0.000 1.035 52 S CA 2.800 60.995 58.200 -0.007 0.000 1.014 52 S CB -0.292 62.904 63.200 -0.008 0.000 0.836 52 S HN 0.385 8.688 8.310 -0.013 0.000 0.466 53 S N -2.474 113.222 115.700 -0.008 0.000 2.481 53 S HA 0.098 4.565 4.470 -0.005 0.000 0.243 53 S C -0.073 174.523 174.600 -0.006 0.000 1.152 53 S CA -0.656 57.540 58.200 -0.007 0.000 1.168 53 S CB -0.432 62.763 63.200 -0.008 0.000 0.835 53 S HN -0.574 7.717 8.310 -0.010 0.012 0.474 54 M N 0.770 120.368 119.600 -0.004 0.000 2.691 54 M HA 0.108 4.586 4.480 -0.004 0.000 0.261 54 M C -0.744 175.557 176.300 0.002 0.000 1.227 54 M CA 2.076 57.376 55.300 -0.001 0.000 1.197 54 M CB 2.074 34.675 32.600 0.002 0.000 1.294 54 M HN -0.356 7.787 8.290 -0.003 0.145 0.508 55 G N -3.774 105.028 108.800 0.003 0.000 3.755 55 G HA2 0.127 4.088 3.960 0.003 0.000 0.180 55 G HA3 0.127 4.091 3.960 0.006 0.000 0.180 55 G C -1.451 173.451 174.900 0.003 0.000 1.374 55 G CA 0.370 45.473 45.100 0.004 0.000 0.860 55 G HN -0.315 7.977 8.290 0.002 0.000 0.743 56 A N 3.080 125.902 122.820 0.004 0.000 2.335 56 A HA 0.522 4.843 4.320 0.003 0.000 0.304 56 A C -1.210 176.375 177.584 0.002 0.000 1.118 56 A CA -0.310 51.729 52.037 0.003 0.000 0.757 56 A CB 1.255 20.258 19.000 0.005 0.000 1.188 56 A HN -0.048 8.105 8.150 0.004 0.000 0.460 57 T N 0.121 114.675 114.554 0.001 0.000 2.806 57 T HA 0.138 4.589 4.350 -0.001 -0.102 0.290 57 T C -0.661 174.039 174.700 -0.000 0.000 0.966 57 T CA -0.806 61.294 62.100 -0.000 0.000 1.060 57 T CB 0.200 69.067 68.868 -0.001 0.000 0.927 57 T HN 0.105 8.345 8.240 0.001 0.000 0.485 58 A N 6.392 129.212 122.820 -0.000 0.000 2.515 58 A HA 0.449 4.769 4.320 0.000 0.000 0.298 58 A C -2.728 174.855 177.584 -0.001 0.000 1.059 58 A CA -1.996 50.041 52.037 -0.000 0.000 0.698 58 A CB 1.045 20.045 19.000 0.001 0.000 1.289 58 A HN 0.224 8.373 8.150 -0.001 0.000 0.404 59 P HA -0.005 4.414 4.420 -0.002 0.000 0.239 59 P C -1.102 176.197 177.300 -0.001 0.000 1.184 59 P CA 0.989 64.088 63.100 -0.001 0.000 0.760 59 P CB 0.633 32.333 31.700 -0.001 0.000 0.884 60 E N -0.665 119.535 120.200 -0.001 0.000 2.057 60 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 60 E C 0.372 176.971 176.600 -0.002 0.000 0.959 60 E CA 0.361 56.761 56.400 -0.000 0.000 0.828 60 E CB 0.133 29.833 29.700 0.001 0.000 0.800 60 E HN -0.020 8.242 8.360 -0.000 0.099 0.460 61 A N 0.569 123.388 122.820 -0.002 0.000 2.415 61 A HA 0.168 4.485 4.320 -0.005 0.000 0.309 61 A C -0.684 176.896 177.584 -0.006 0.000 1.356 61 A CA 0.301 52.336 52.037 -0.004 0.000 0.998 61 A CB -0.413 18.585 19.000 -0.003 0.000 1.145 61 A HN -0.111 8.039 8.150 -0.001 0.000 0.545 62 Q N 3.210 123.006 119.800 -0.008 0.000 2.631 62 Q HA 0.137 4.472 4.340 -0.008 0.000 0.220 62 Q C 0.773 176.765 176.000 -0.013 0.000 0.819 62 Q CA 0.956 56.754 55.803 -0.009 0.000 0.914 62 Q CB 1.133 29.866 28.738 -0.007 0.000 1.248 62 Q HN 0.060 8.325 8.270 -0.008 0.000 0.629 63 R N -0.561 119.931 120.500 -0.014 0.000 3.179 63 R HA 0.130 4.459 4.340 -0.019 0.000 0.317 63 R C -0.913 175.373 176.300 -0.024 0.000 1.331 63 R CA -0.586 55.504 56.100 -0.018 0.000 1.184 63 R CB -0.535 29.756 30.300 -0.015 0.000 1.408 63 R HN 0.137 8.400 8.270 -0.011 0.000 0.598 64 E N -0.247 119.937 120.200 -0.026 0.000 2.250 64 E HA 0.107 4.437 4.350 -0.032 0.000 0.269 64 E C -1.353 175.215 176.600 -0.054 0.000 1.018 64 E CA -0.696 55.684 56.400 -0.033 0.000 0.873 64 E CB 1.995 31.681 29.700 -0.023 0.000 1.134 64 E HN -0.362 7.900 8.360 -0.022 0.085 0.403 65 T N 0.185 114.691 114.554 -0.080 0.000 2.890 65 T HA 0.231 4.626 4.350 -0.117 -0.116 0.295 65 T C -0.330 174.257 174.700 -0.188 0.000 0.993 65 T CA -1.639 60.378 62.100 -0.138 0.000 0.979 65 T CB 1.527 70.288 68.868 -0.177 0.000 0.967 65 T HN 0.016 8.214 8.240 -0.070 0.000 0.441 66 V N 0.312 120.125 119.914 -0.168 0.000 2.975 66 V HA 0.425 4.480 4.120 -0.108 0.000 0.318 66 V C -1.548 174.424 176.094 -0.204 0.000 1.077 66 V CA -3.456 58.767 62.300 -0.128 0.000 1.000 66 V CB 2.890 34.704 31.823 -0.015 0.000 1.066 66 V HN 0.750 8.754 8.190 -0.131 0.109 0.452 67 F N 1.256 121.230 119.950 0.041 0.000 2.408 67 F HA 0.864 5.660 4.527 0.064 -0.231 0.344 67 F C 0.422 176.257 175.800 0.059 0.000 1.112 67 F CA -0.554 57.479 58.000 0.055 0.000 1.096 67 F CB 1.741 40.771 39.000 0.050 0.000 1.129 67 F HN 0.022 8.444 8.300 0.202 0.000 0.486 68 V N -5.333 114.740 119.914 0.265 0.000 3.160 68 V HA 0.637 4.826 4.120 0.115 0.000 0.310 68 V C -1.764 174.360 176.094 0.050 0.000 1.181 68 V CA -3.399 58.972 62.300 0.120 0.000 1.047 68 V CB 4.204 36.050 31.823 0.038 0.000 1.068 68 V HN 0.791 9.073 8.190 0.329 0.105 0.441 69 C N -2.882 116.277 119.300 -0.235 0.000 2.463 69 C HA 0.672 5.058 4.460 -0.359 -0.142 0.380 69 C C 1.860 176.547 174.990 -0.506 0.000 1.264 69 C CA -3.035 55.623 59.018 -0.599 0.000 2.161 69 C CB 0.478 27.050 27.740 -1.946 0.000 2.515 69 C HN -0.139 7.962 8.230 -0.215 0.000 0.565 70 A N 5.485 128.000 122.820 -0.508 0.000 1.894 70 A HA -0.468 2.824 4.320 -1.714 0.000 0.220 70 A C 1.182 178.463 177.584 -0.506 0.000 1.237 70 A CA 4.087 55.630 52.037 -0.824 0.000 0.660 70 A CB -0.382 18.366 19.000 -0.420 0.000 0.835 70 A HN 0.298 8.308 8.150 -0.233 0.000 0.461 71 S N -3.529 111.978 115.700 -0.322 0.000 2.399 71 S HA -0.434 3.955 4.470 -0.134 0.000 0.235 71 S C 1.628 176.126 174.600 -0.171 0.000 1.063 71 S CA 4.081 62.177 58.200 -0.174 0.000 1.070 71 S CB -0.691 62.478 63.200 -0.051 0.000 0.904 71 S HN -0.025 8.091 8.310 -0.322 0.000 0.456 72 C N 1.052 120.225 119.300 -0.211 0.000 2.576 72 C HA -0.186 4.220 4.460 -0.091 0.000 0.281 72 C C 1.359 176.242 174.990 -0.178 0.000 1.292 72 C CA 3.438 62.370 59.018 -0.144 0.000 1.697 72 C CB -1.396 26.283 27.740 -0.102 0.000 2.109 72 C HN 0.218 8.151 8.230 -0.293 0.121 0.497 73 N N -0.173 118.367 118.700 -0.267 0.000 2.144 73 N HA -0.509 4.145 4.740 -0.144 0.000 0.195 73 N C 1.951 177.321 175.510 -0.232 0.000 1.006 73 N CA 3.597 56.485 53.050 -0.270 0.000 0.880 73 N CB 0.005 38.173 38.487 -0.532 0.000 1.018 73 N HN 0.016 8.108 8.380 -0.314 0.100 0.443 74 Q N -1.987 117.650 119.800 -0.271 0.000 2.083 74 Q HA -0.277 3.969 4.340 -0.157 0.000 0.198 74 Q C 2.355 178.292 176.000 -0.105 0.000 0.969 74 Q CA 3.412 59.109 55.803 -0.176 0.000 0.838 74 Q CB 0.038 28.672 28.738 -0.172 0.000 0.900 74 Q HN 0.384 8.429 8.270 -0.343 0.020 0.436 75 T N 2.794 117.290 114.554 -0.097 0.000 2.777 75 T HA -0.357 3.963 4.350 -0.049 0.000 0.266 75 T C 1.442 176.113 174.700 -0.048 0.000 1.040 75 T CA 4.351 66.415 62.100 -0.059 0.000 1.141 75 T CB -0.175 68.665 68.868 -0.047 0.000 0.868 75 T HN -0.259 7.820 8.240 -0.120 0.088 0.444 76 L N -1.780 119.410 121.223 -0.056 0.000 2.017 76 L HA -0.297 4.026 4.340 -0.029 0.000 0.208 76 L C 1.383 178.232 176.870 -0.034 0.000 1.073 76 L CA 2.545 57.361 54.840 -0.039 0.000 0.745 76 L CB -0.166 41.869 42.059 -0.039 0.000 0.894 76 L HN 0.012 8.089 8.230 -0.075 0.108 0.432 77 S N -1.795 113.880 115.700 -0.042 0.000 2.377 77 S HA -0.223 4.235 4.470 -0.021 0.000 0.224 77 S C 0.656 175.242 174.600 -0.023 0.000 1.042 77 S CA 2.558 60.741 58.200 -0.029 0.000 1.086 77 S CB 0.460 63.640 63.200 -0.033 0.000 0.995 77 S HN -0.288 7.986 8.310 -0.060 0.000 0.428 78 K N 1.202 121.586 120.400 -0.028 0.000 2.154 78 K HA 0.057 4.367 4.320 -0.016 0.000 0.264 78 K C -1.407 175.182 176.600 -0.019 0.000 1.008 78 K CA -0.546 55.728 56.287 -0.021 0.000 0.937 78 K CB 0.805 33.291 32.500 -0.022 0.000 1.002 78 K HN -0.609 7.618 8.250 -0.037 0.000 0.469 79 S N 0.796 116.488 115.700 -0.014 0.000 2.690 79 S HA 0.097 4.560 4.470 -0.013 0.000 0.291 79 S C -0.066 174.527 174.600 -0.010 0.000 1.138 79 S CA -0.998 57.195 58.200 -0.012 0.000 1.013 79 S CB 1.762 64.957 63.200 -0.009 0.000 1.053 79 S HN -0.169 8.134 8.310 -0.012 0.000 0.539 80 G N -0.194 108.601 108.800 -0.009 0.000 2.201 80 G HA2 -0.068 3.888 3.960 -0.007 0.000 0.102 80 G HA3 -0.068 3.887 3.960 -0.008 0.000 0.102 80 G C -2.491 172.406 174.900 -0.006 0.000 0.833 80 G CA 0.325 45.421 45.100 -0.008 0.000 1.207 80 G HN 0.200 8.485 8.290 -0.008 0.000 0.435 81 P HA 0.181 4.599 4.420 -0.004 0.000 0.273 81 P C -0.918 176.380 177.300 -0.004 0.000 1.250 81 P CA -0.667 62.430 63.100 -0.004 0.000 0.793 81 P CB 0.678 32.376 31.700 -0.004 0.000 1.011 82 S N 1.077 116.776 115.700 -0.002 0.000 2.443 82 S HA -0.076 4.393 4.470 -0.002 0.000 0.284 82 S C -0.102 174.498 174.600 0.000 0.000 1.206 82 S CA -0.043 58.156 58.200 -0.001 0.000 1.074 82 S CB 0.102 63.302 63.200 0.000 0.000 0.963 82 S HN 0.065 8.374 8.310 -0.002 0.000 0.501 83 S N 4.687 120.387 115.700 -0.001 0.000 2.885 83 S HA -0.178 4.292 4.470 0.000 0.000 0.334 83 S C 0.026 174.628 174.600 0.005 0.000 1.224 83 S CA 0.361 58.561 58.200 0.001 0.000 1.080 83 S CB 0.510 63.710 63.200 0.000 0.000 0.801 83 S HN 0.273 8.582 8.310 -0.002 0.000 0.510 84 G N 0.000 108.804 108.800 0.007 0.000 5.446 84 G HA2 0.000 nan 3.960 nan 0.000 0.244 84 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 84 G CA 0.000 45.106 45.100 0.010 0.000 0.502 84 G HN 0.000 8.294 8.290 0.007 0.000 0.925