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 2kjw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDPQGYFLWY QVEMPEDRVN DLARELRIRD NVRRVMVVAS TTPGRYEVNI DATA SEQUENCE VLNPNLDQSQ LALEKEIIQR ALENYGARVE KVEELGLRRL AYPIAK 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 M HA 0.000 4.632 4.480 0.254 0.000 0.227 1 M C 0.000 176.355 176.300 0.091 0.000 1.140 1 M CA 0.000 55.358 55.300 0.097 0.000 0.988 1 M CB 0.000 32.630 32.600 0.051 0.000 1.302 2 D N 1.101 121.528 120.400 0.045 0.000 2.162 2 D HA -0.047 4.620 4.640 0.046 0.000 0.203 2 D C -0.697 175.618 176.300 0.025 0.000 0.967 2 D CA 2.403 56.424 54.000 0.034 0.000 0.840 2 D CB -0.504 40.304 40.800 0.014 0.000 0.972 2 D HN 0.168 8.550 8.370 0.021 0.000 0.482 3 P HA 0.123 4.551 4.420 0.013 0.000 0.253 3 P C -1.903 175.419 177.300 0.036 0.000 1.260 3 P CA -0.177 62.935 63.100 0.020 0.000 0.800 3 P CB -0.592 31.117 31.700 0.014 0.000 1.162 4 Q N -5.073 114.762 119.800 0.057 0.000 2.819 4 Q HA 0.184 4.677 4.340 0.070 -0.111 0.335 4 Q C -2.045 174.033 176.000 0.129 0.000 0.779 4 Q CA -0.960 54.892 55.803 0.082 0.000 0.848 4 Q CB 2.292 31.075 28.738 0.075 0.000 1.332 4 Q HN -0.797 7.307 8.270 0.062 0.203 0.505 5 G N -2.021 106.873 108.800 0.157 0.000 4.849 5 G HA2 0.274 4.381 3.960 0.246 0.000 0.247 5 G HA3 0.274 4.447 3.960 0.197 -0.095 0.247 5 G C -1.541 173.481 174.900 0.204 0.000 1.128 5 G CA -0.464 44.765 45.100 0.214 0.000 0.864 5 G HN 0.182 8.555 8.290 0.139 0.000 0.567 6 Y N 0.023 120.300 120.300 -0.038 0.000 2.620 6 Y HA -0.288 4.250 4.550 -0.022 0.000 0.330 6 Y C -2.364 173.367 175.900 -0.282 0.000 1.186 6 Y CA -0.344 57.684 58.100 -0.120 0.000 1.467 6 Y CB -0.041 38.299 38.460 -0.201 0.000 1.262 6 Y HN -0.424 8.099 8.280 0.404 0.000 0.550 7 F N 5.109 124.849 119.950 -0.349 0.000 2.457 7 F HA 0.148 4.270 4.527 -0.675 0.000 0.384 7 F C -2.038 173.624 175.800 -0.229 0.000 1.464 7 F CA -0.431 57.314 58.000 -0.425 0.000 1.060 7 F CB 1.437 40.252 39.000 -0.309 0.000 1.699 7 F HN 0.211 8.509 8.300 -0.003 0.000 0.497 8 L N 1.056 122.220 121.223 -0.098 0.000 2.272 8 L HA 0.564 4.983 4.340 -0.202 -0.201 0.289 8 L C -1.724 174.882 176.870 -0.440 0.000 1.032 8 L CA -1.260 53.425 54.840 -0.259 0.000 0.810 8 L CB 0.360 42.326 42.059 -0.156 0.000 1.205 8 L HN -0.043 8.116 8.230 -0.118 0.000 0.422 9 W N 6.397 127.302 121.300 -0.658 0.000 2.411 9 W HA 0.534 5.246 4.660 -0.300 -0.232 0.317 9 W C -1.996 174.189 176.519 -0.557 0.000 1.030 9 W CA -2.578 54.499 57.345 -0.446 0.000 1.239 9 W CB 2.823 32.172 29.460 -0.184 0.000 1.304 9 W HN -0.279 7.713 8.180 -0.314 0.000 0.437 10 Y N 4.884 125.450 120.300 0.443 0.000 2.425 10 Y HA 0.302 4.976 4.550 0.207 0.000 0.344 10 Y C -1.732 174.327 175.900 0.265 0.000 0.969 10 Y CA -2.146 56.111 58.100 0.261 0.000 1.052 10 Y CB 3.146 41.702 38.460 0.160 0.000 1.215 10 Y HN -0.267 8.181 8.280 0.281 0.000 0.451 11 Q N 1.460 121.468 119.800 0.347 0.000 2.399 11 Q HA 1.120 5.916 4.340 0.297 -0.278 0.276 11 Q C -1.718 174.403 176.000 0.201 0.000 1.098 11 Q CA -2.998 52.956 55.803 0.252 0.000 0.827 11 Q CB 4.655 33.482 28.738 0.150 0.000 1.386 11 Q HN 0.533 9.000 8.270 0.328 0.000 0.443 12 V N -5.120 114.919 119.914 0.208 0.000 3.105 12 V HA 0.933 5.318 4.120 0.122 -0.191 0.311 12 V C -1.726 174.468 176.094 0.166 0.000 1.287 12 V CA -3.824 58.575 62.300 0.165 0.000 1.066 12 V CB 3.703 35.617 31.823 0.151 0.000 1.105 12 V HN -0.161 8.182 8.190 0.256 0.000 0.462 13 E N 0.179 120.460 120.200 0.135 0.000 4.090 13 E HA 0.181 4.608 4.350 0.127 0.000 0.235 13 E C -1.653 175.016 176.600 0.115 0.000 1.187 13 E CA -0.682 55.788 56.400 0.117 0.000 1.308 13 E CB 0.697 30.442 29.700 0.076 0.000 1.222 13 E HN 0.220 8.648 8.360 0.113 0.000 0.414 14 M N -0.447 119.245 119.600 0.153 0.000 2.518 14 M HA 0.572 5.114 4.480 0.103 0.000 0.300 14 M C -2.502 173.898 176.300 0.166 0.000 1.175 14 M CA -3.867 51.508 55.300 0.125 0.000 0.890 14 M CB 1.496 34.150 32.600 0.091 0.000 1.710 14 M HN -0.596 7.823 8.290 0.215 0.000 0.453 15 P HA 0.146 4.656 4.420 0.151 0.000 0.296 15 P C 0.124 177.503 177.300 0.132 0.000 1.295 15 P CA -0.834 62.346 63.100 0.133 0.000 0.754 15 P CB 1.090 32.845 31.700 0.092 0.000 1.311 16 E N -1.216 119.056 120.200 0.119 0.000 2.265 16 E HA -0.384 4.026 4.350 0.100 0.000 0.196 16 E C 2.017 178.659 176.600 0.070 0.000 0.996 16 E CA 3.769 60.225 56.400 0.093 0.000 0.832 16 E CB -0.564 29.187 29.700 0.085 0.000 0.756 16 E HN 0.409 8.835 8.360 0.109 0.000 0.491 17 D N -2.227 118.226 120.400 0.089 0.000 2.097 17 D HA -0.255 4.451 4.640 0.109 0.000 0.195 17 D C 1.669 178.091 176.300 0.204 0.000 0.989 17 D CA 3.167 57.238 54.000 0.119 0.000 0.827 17 D CB -0.042 40.817 40.800 0.099 0.000 0.966 17 D HN 0.280 8.666 8.370 0.088 0.037 0.456 18 R N -2.642 117.958 120.500 0.168 0.000 2.173 18 R HA -0.095 4.591 4.340 0.576 0.000 0.208 18 R C 2.743 178.944 176.300 -0.165 0.000 1.035 18 R CA 1.879 58.091 56.100 0.188 0.000 1.004 18 R CB 0.106 30.509 30.300 0.171 0.000 0.917 18 R HN -0.832 7.511 8.270 0.121 0.000 0.462 19 V N 1.399 121.228 119.914 -0.142 0.000 2.370 19 V HA -0.597 3.256 4.120 -0.445 0.000 0.252 19 V C 1.366 177.263 176.094 -0.329 0.000 1.068 19 V CA 5.067 67.176 62.300 -0.319 0.000 1.061 19 V CB -0.139 31.532 31.823 -0.252 0.000 0.656 19 V HN 0.379 8.547 8.190 -0.036 0.000 0.455 20 N N -0.564 117.991 118.700 -0.242 0.000 2.258 20 N HA -0.441 4.202 4.740 -0.162 0.000 0.187 20 N C 1.570 176.825 175.510 -0.425 0.000 1.012 20 N CA 3.234 56.148 53.050 -0.227 0.000 0.870 20 N CB -0.542 37.906 38.487 -0.066 0.000 0.977 20 N HN -0.623 7.660 8.380 -0.137 0.015 0.434 21 D N 0.197 120.076 120.400 -0.869 0.000 2.149 21 D HA -0.215 3.850 4.640 -0.959 0.000 0.198 21 D C 1.673 177.705 176.300 -0.447 0.000 0.990 21 D CA 2.952 56.347 54.000 -1.008 0.000 0.839 21 D CB -0.014 39.897 40.800 -1.481 0.000 0.948 21 D HN 0.207 7.848 8.370 -0.953 0.158 0.460 22 L N -1.819 119.182 121.223 -0.370 0.000 2.079 22 L HA -0.307 3.917 4.340 -0.193 0.000 0.210 22 L C 1.861 178.629 176.870 -0.171 0.000 1.081 22 L CA 3.865 58.564 54.840 -0.235 0.000 0.752 22 L CB -0.559 41.342 42.059 -0.262 0.000 0.896 22 L HN -0.204 7.654 8.230 -0.426 0.116 0.433 23 A N -0.980 121.736 122.820 -0.174 0.000 1.858 23 A HA -0.329 3.938 4.320 -0.088 0.000 0.216 23 A C 2.483 180.014 177.584 -0.089 0.000 1.190 23 A CA 3.080 55.051 52.037 -0.110 0.000 0.617 23 A CB -0.964 17.977 19.000 -0.098 0.000 0.827 23 A HN -0.578 7.346 8.150 -0.217 0.096 0.443 24 R N -2.257 118.182 120.500 -0.102 0.000 2.075 24 R HA -0.278 4.039 4.340 -0.038 0.000 0.232 24 R C 2.100 178.366 176.300 -0.056 0.000 1.126 24 R CA 3.025 59.090 56.100 -0.059 0.000 0.963 24 R CB -0.138 30.139 30.300 -0.040 0.000 0.858 24 R HN -0.658 7.526 8.270 -0.143 0.000 0.435 25 E N -0.262 119.886 120.200 -0.087 0.000 2.058 25 E HA -0.300 4.025 4.350 -0.041 0.000 0.194 25 E C 2.377 178.949 176.600 -0.046 0.000 0.997 25 E CA 3.423 59.785 56.400 -0.064 0.000 0.801 25 E CB 0.011 29.654 29.700 -0.096 0.000 0.746 25 E HN 0.389 8.547 8.360 -0.137 0.120 0.450 26 L N -3.007 118.185 121.223 -0.052 0.000 2.093 26 L HA -0.184 4.143 4.340 -0.022 0.000 0.208 26 L C 2.176 179.031 176.870 -0.026 0.000 1.085 26 L CA 2.790 57.610 54.840 -0.033 0.000 0.755 26 L CB -0.478 41.559 42.059 -0.036 0.000 0.904 26 L HN -0.119 8.068 8.230 -0.072 0.000 0.435 27 R N -1.721 118.761 120.500 -0.030 0.000 2.096 27 R HA -0.317 4.011 4.340 -0.020 0.000 0.235 27 R C 1.738 178.029 176.300 -0.015 0.000 1.127 27 R CA 2.345 58.432 56.100 -0.022 0.000 0.968 27 R CB -0.147 30.140 30.300 -0.022 0.000 0.861 27 R HN -0.711 7.442 8.270 -0.040 0.092 0.440 28 I N -3.927 116.635 120.570 -0.014 0.000 2.179 28 I HA -0.337 3.830 4.170 -0.005 0.000 0.242 28 I C 0.922 177.036 176.117 -0.006 0.000 1.088 28 I CA 3.218 64.513 61.300 -0.007 0.000 1.357 28 I CB 0.264 38.260 38.000 -0.006 0.000 1.051 28 I HN -0.256 7.943 8.210 -0.019 0.000 0.409 29 R N -0.162 120.334 120.500 -0.007 0.000 4.113 29 R HA -0.146 4.195 4.340 0.000 0.000 0.179 29 R C 0.724 177.022 176.300 -0.002 0.000 1.781 29 R CA -0.041 56.058 56.100 -0.002 0.000 1.402 29 R CB -2.157 28.143 30.300 0.001 0.000 1.375 29 R HN -0.644 7.619 8.270 -0.011 0.000 0.786 30 D N 2.892 123.290 120.400 -0.003 0.000 2.228 30 D HA -0.354 4.281 4.640 -0.008 0.000 0.203 30 D C 0.310 176.608 176.300 -0.004 0.000 0.988 30 D CA 3.121 57.117 54.000 -0.005 0.000 0.864 30 D CB -0.462 40.336 40.800 -0.004 0.000 0.928 30 D HN 0.442 8.754 8.370 -0.003 0.057 0.469 31 N N -3.751 114.949 118.700 0.001 0.000 2.513 31 N HA -0.222 4.519 4.740 0.002 0.000 0.187 31 N C 0.317 175.828 175.510 0.003 0.000 1.056 31 N CA 0.768 53.820 53.050 0.004 0.000 0.907 31 N CB -0.071 38.422 38.487 0.010 0.000 0.954 31 N HN -0.093 8.252 8.380 0.002 0.037 0.445 32 V N 1.236 121.150 119.914 0.001 0.000 2.530 32 V HA -0.091 4.031 4.120 0.003 0.000 0.282 32 V C -0.497 175.586 176.094 -0.019 0.000 1.048 32 V CA -0.556 61.742 62.300 -0.003 0.000 0.997 32 V CB 0.639 32.463 31.823 0.001 0.000 0.987 32 V HN -0.333 7.675 8.190 0.000 0.183 0.477 33 R N 8.290 128.772 120.500 -0.030 0.000 2.066 33 R HA -0.100 4.219 4.340 -0.035 0.000 0.224 33 R C 0.093 176.358 176.300 -0.058 0.000 1.122 33 R CA 1.534 57.607 56.100 -0.045 0.000 0.974 33 R CB 0.907 31.173 30.300 -0.056 0.000 0.871 33 R HN 0.247 8.500 8.270 -0.029 0.000 0.435 34 R N -2.319 118.136 120.500 -0.075 0.000 2.508 34 R HA 0.171 4.471 4.340 -0.066 0.000 0.283 34 R C -2.940 173.310 176.300 -0.083 0.000 1.120 34 R CA -0.028 56.022 56.100 -0.084 0.000 0.958 34 R CB 2.356 32.586 30.300 -0.118 0.000 1.215 34 R HN -0.613 7.610 8.270 -0.078 0.000 0.427 35 V N 5.607 125.487 119.914 -0.058 0.000 2.656 35 V HA 0.213 4.304 4.120 -0.049 0.000 0.307 35 V C -1.805 174.265 176.094 -0.040 0.000 1.051 35 V CA -1.115 61.160 62.300 -0.042 0.000 0.893 35 V CB 3.162 34.975 31.823 -0.016 0.000 0.999 35 V HN 0.260 8.420 8.190 -0.050 0.000 0.426 36 M N 9.905 129.482 119.600 -0.039 0.000 2.213 36 M HA 0.370 4.839 4.480 -0.019 0.000 0.286 36 M C -2.085 174.218 176.300 0.004 0.000 1.008 36 M CA -0.079 55.206 55.300 -0.025 0.000 0.937 36 M CB 3.097 35.670 32.600 -0.045 0.000 1.600 36 M HN -0.076 8.187 8.290 -0.045 0.000 0.450 37 V N 6.501 126.435 119.914 0.035 0.000 2.459 37 V HA 0.420 4.803 4.120 0.109 -0.198 0.295 37 V C -0.640 175.557 176.094 0.172 0.000 1.029 37 V CA -2.314 60.047 62.300 0.103 0.000 0.874 37 V CB 1.313 33.178 31.823 0.070 0.000 0.985 37 V HN 0.186 8.389 8.190 0.021 0.000 0.438 38 V N 6.197 126.235 119.914 0.208 0.000 2.966 38 V HA 0.166 4.384 4.120 0.164 0.000 0.317 38 V C -1.264 174.952 176.094 0.204 0.000 1.070 38 V CA -1.930 60.479 62.300 0.182 0.000 1.008 38 V CB 2.989 34.867 31.823 0.092 0.000 1.070 38 V HN -0.322 7.984 8.190 0.194 0.000 0.457 39 A N 0.877 123.710 122.820 0.022 0.000 2.322 39 A HA 0.173 3.601 4.320 -1.486 0.000 0.269 39 A C -0.197 177.149 177.584 -0.397 0.000 1.094 39 A CA -0.541 51.214 52.037 -0.469 0.000 0.807 39 A CB 0.657 19.561 19.000 -0.159 0.000 1.047 39 A HN 0.047 8.235 8.150 0.062 0.000 0.487 40 S N 0.323 115.696 115.700 -0.545 0.000 2.625 40 S HA -0.037 4.328 4.470 -0.175 0.000 0.258 40 S C 0.895 175.404 174.600 -0.153 0.000 1.256 40 S CA -0.150 57.895 58.200 -0.258 0.000 0.983 40 S CB 0.481 63.533 63.200 -0.247 0.000 1.032 40 S HN -0.062 7.701 8.310 -0.911 0.000 0.572 41 T N -1.592 112.907 114.554 -0.092 0.000 3.107 41 T HA 0.113 4.431 4.350 -0.053 0.000 0.249 41 T C -0.598 174.072 174.700 -0.050 0.000 1.096 41 T CA 1.623 63.689 62.100 -0.057 0.000 1.012 41 T CB 0.105 68.952 68.868 -0.036 0.000 0.977 41 T HN 0.175 8.366 8.240 -0.083 0.000 0.527 42 T N 0.128 114.646 114.554 -0.061 0.000 3.824 42 T HA 0.181 4.512 4.350 -0.032 0.000 0.274 42 T C -2.008 172.667 174.700 -0.041 0.000 0.906 42 T CA 0.677 62.753 62.100 -0.040 0.000 1.170 42 T CB 0.014 68.866 68.868 -0.027 0.000 1.047 42 T HN -0.119 8.013 8.240 -0.085 0.058 0.421 43 P HA 0.105 4.522 4.420 -0.006 0.000 0.306 43 P C -0.706 176.567 177.300 -0.044 0.000 1.301 43 P CA -0.344 62.740 63.100 -0.026 0.000 0.744 43 P CB 0.606 32.296 31.700 -0.016 0.000 1.400 44 G N -3.547 105.260 108.800 0.011 0.000 3.959 44 G HA2 0.131 4.102 3.960 0.018 0.000 0.298 44 G HA3 0.131 4.355 3.960 0.190 -0.149 0.298 44 G C -1.265 173.718 174.900 0.137 0.000 1.211 44 G CA -0.683 44.474 45.100 0.094 0.000 1.001 44 G HN 0.195 8.505 8.290 0.034 0.000 0.561 45 R N -0.570 119.877 120.500 -0.087 0.000 2.457 45 R HA 0.392 4.998 4.340 0.233 -0.126 0.284 45 R C -1.830 174.330 176.300 -0.234 0.000 1.024 45 R CA -0.666 55.446 56.100 0.020 0.000 1.025 45 R CB 2.476 32.774 30.300 -0.003 0.000 1.063 45 R HN -0.765 7.333 8.270 -0.145 0.084 0.493 46 Y N -2.647 117.699 120.300 0.077 0.000 2.545 46 Y HA 0.464 5.211 4.550 0.083 -0.147 0.348 46 Y C -0.558 175.434 175.900 0.154 0.000 1.002 46 Y CA -2.289 55.868 58.100 0.094 0.000 1.039 46 Y CB 4.783 43.287 38.460 0.073 0.000 1.271 46 Y HN 0.133 8.750 8.280 0.427 -0.080 0.467 47 E N 0.352 120.739 120.200 0.312 0.000 2.035 47 E HA 0.264 4.924 4.350 0.516 0.000 0.271 47 E C -0.797 175.964 176.600 0.268 0.000 0.953 47 E CA -1.115 55.523 56.400 0.397 0.000 0.777 47 E CB 0.051 29.986 29.700 0.392 0.000 1.104 47 E HN 0.058 8.575 8.360 0.262 0.000 0.408 48 V N 6.979 127.064 119.914 0.284 0.000 2.427 48 V HA -0.117 4.070 4.120 0.111 0.000 0.268 48 V C -1.749 174.284 176.094 -0.102 0.000 1.046 48 V CA 0.231 62.614 62.300 0.139 0.000 0.970 48 V CB 0.437 32.429 31.823 0.283 0.000 1.001 48 V HN 0.654 9.000 8.190 0.422 0.098 0.476 49 N N 6.979 125.589 118.700 -0.151 0.000 2.576 49 N HA 0.439 4.961 4.740 -0.363 0.000 0.269 49 N C -1.540 173.909 175.510 -0.102 0.000 1.058 49 N CA -1.253 51.642 53.050 -0.259 0.000 0.860 49 N CB 1.968 40.238 38.487 -0.361 0.000 1.249 49 N HN -0.147 8.191 8.380 -0.069 0.000 0.525 50 I N 3.379 123.930 120.570 -0.032 0.000 2.530 50 I HA 0.493 4.729 4.170 -0.067 -0.107 0.297 50 I C -2.681 173.450 176.117 0.023 0.000 1.011 50 I CA -1.974 59.318 61.300 -0.014 0.000 1.107 50 I CB 3.499 41.520 38.000 0.035 0.000 1.285 50 I HN -0.365 7.824 8.210 -0.035 0.000 0.436 51 V N 5.564 125.382 119.914 -0.159 0.000 2.617 51 V HA 0.444 4.410 4.120 -0.257 0.000 0.298 51 V C -1.901 174.150 176.094 -0.072 0.000 1.048 51 V CA -1.794 60.328 62.300 -0.297 0.000 0.964 51 V CB 2.602 34.063 31.823 -0.602 0.000 1.004 51 V HN 0.176 8.259 8.190 -0.180 0.000 0.466 52 L N 5.278 126.516 121.223 0.024 0.000 2.421 52 L HA 0.238 4.591 4.340 0.022 0.000 0.267 52 L C -0.754 176.122 176.870 0.010 0.000 1.036 52 L CA -1.585 53.276 54.840 0.037 0.000 0.829 52 L CB 2.685 44.798 42.059 0.090 0.000 1.437 52 L HN -0.162 8.136 8.230 0.112 0.000 0.488 53 N N -0.981 117.730 118.700 0.020 0.000 2.235 53 N HA 0.032 4.770 4.740 -0.003 0.000 0.231 53 N C -1.104 174.420 175.510 0.024 0.000 1.330 53 N CA 0.360 53.418 53.050 0.013 0.000 0.898 53 N CB 0.372 38.871 38.487 0.019 0.000 1.151 53 N HN -0.046 8.352 8.380 0.029 0.000 0.472 54 P HA -0.142 4.340 4.420 0.029 -0.045 0.225 54 P C -1.389 175.938 177.300 0.045 0.000 1.148 54 P CA 1.385 64.504 63.100 0.032 0.000 0.779 54 P CB 0.512 32.230 31.700 0.030 0.000 0.780 55 N N -1.906 116.821 118.700 0.045 0.000 2.675 55 N HA 0.080 4.852 4.740 0.054 0.000 0.254 55 N C -0.671 174.869 175.510 0.050 0.000 1.224 55 N CA -1.073 52.007 53.050 0.050 0.000 0.777 55 N CB 0.534 39.049 38.487 0.047 0.000 1.256 55 N HN -0.536 7.811 8.380 0.039 0.056 0.531 56 L N -1.082 120.177 121.223 0.060 0.000 2.416 56 L HA 0.437 4.811 4.340 0.056 0.000 0.263 56 L C -1.918 174.988 176.870 0.061 0.000 1.065 56 L CA -1.657 53.221 54.840 0.063 0.000 0.798 56 L CB 0.703 42.811 42.059 0.082 0.000 1.267 56 L HN -0.551 7.719 8.230 0.067 0.000 0.467 57 D N -4.592 115.844 120.400 0.061 0.000 3.037 57 D HA 0.001 4.675 4.640 0.057 0.000 0.347 57 D C -0.193 176.141 176.300 0.055 0.000 1.437 57 D CA 0.183 54.216 54.000 0.055 0.000 0.783 57 D CB 2.151 42.978 40.800 0.045 0.000 1.384 57 D HN -0.233 8.176 8.370 0.064 0.000 0.478 58 Q N -0.337 119.492 119.800 0.048 0.000 2.167 58 Q HA -0.189 4.184 4.340 0.055 0.000 0.202 58 Q C 1.985 178.010 176.000 0.041 0.000 0.970 58 Q CA 3.259 59.090 55.803 0.046 0.000 0.855 58 Q CB 0.065 28.826 28.738 0.038 0.000 0.911 58 Q HN 0.197 8.493 8.270 0.043 0.000 0.438 59 S N -0.504 115.217 115.700 0.036 0.000 2.368 59 S HA -0.174 4.313 4.470 0.027 0.000 0.224 59 S C 2.081 176.701 174.600 0.033 0.000 1.029 59 S CA 2.902 61.120 58.200 0.031 0.000 0.988 59 S CB -0.536 62.680 63.200 0.028 0.000 0.838 59 S HN 0.025 8.337 8.310 0.036 0.020 0.462 60 Q N 0.132 119.955 119.800 0.039 0.000 2.046 60 Q HA -0.198 4.162 4.340 0.033 0.000 0.200 60 Q C 2.637 178.665 176.000 0.046 0.000 0.975 60 Q CA 2.944 58.771 55.803 0.040 0.000 0.836 60 Q CB -0.098 28.668 28.738 0.047 0.000 0.896 60 Q HN 0.037 8.332 8.270 0.042 0.000 0.428 61 L N -1.239 120.019 121.223 0.058 0.000 2.083 61 L HA -0.167 4.387 4.340 0.077 -0.168 0.209 61 L C 2.139 179.035 176.870 0.045 0.000 1.083 61 L CA 2.486 57.367 54.840 0.068 0.000 0.752 61 L CB -0.574 41.540 42.059 0.092 0.000 0.899 61 L HN -0.077 8.190 8.230 0.061 0.000 0.433 62 A N -1.306 121.536 122.820 0.037 0.000 1.986 62 A HA -0.373 3.960 4.320 0.021 0.000 0.220 62 A C 1.978 179.572 177.584 0.017 0.000 1.171 62 A CA 3.214 55.265 52.037 0.024 0.000 0.640 62 A CB -0.855 18.159 19.000 0.023 0.000 0.811 62 A HN 0.061 8.222 8.150 0.040 0.013 0.451 63 L N -2.546 118.689 121.223 0.020 0.000 2.044 63 L HA -0.413 3.934 4.340 0.011 0.000 0.205 63 L C 2.226 179.102 176.870 0.011 0.000 1.075 63 L CA 2.930 57.778 54.840 0.014 0.000 0.747 63 L CB -0.144 41.925 42.059 0.017 0.000 0.903 63 L HN -0.570 7.552 8.230 0.026 0.123 0.435 64 E N -0.771 119.440 120.200 0.018 0.000 2.072 64 E HA -0.416 3.938 4.350 0.006 0.000 0.191 64 E C 2.602 179.194 176.600 -0.012 0.000 0.985 64 E CA 3.404 59.811 56.400 0.012 0.000 0.801 64 E CB -0.273 29.450 29.700 0.038 0.000 0.750 64 E HN -0.600 7.712 8.360 0.028 0.065 0.452 65 K N -1.356 119.037 120.400 -0.011 0.000 2.097 65 K HA -0.257 4.011 4.320 -0.087 0.000 0.206 65 K C 3.033 179.613 176.600 -0.033 0.000 1.049 65 K CA 2.229 58.491 56.287 -0.041 0.000 0.933 65 K CB -0.901 31.588 32.500 -0.018 0.000 0.717 65 K HN 0.879 8.997 8.250 0.011 0.138 0.442 66 E N -0.294 119.897 120.200 -0.015 0.000 2.047 66 E HA -0.218 4.125 4.350 -0.011 0.000 0.191 66 E C 2.506 179.098 176.600 -0.013 0.000 0.987 66 E CA 3.004 59.398 56.400 -0.011 0.000 0.799 66 E CB 0.044 29.742 29.700 -0.002 0.000 0.752 66 E HN -0.452 7.792 8.360 -0.006 0.112 0.449 67 I N -0.499 120.064 120.570 -0.013 0.000 2.333 67 I HA -0.347 3.820 4.170 -0.006 0.000 0.246 67 I C 2.071 178.175 176.117 -0.023 0.000 1.106 67 I CA 3.759 65.052 61.300 -0.012 0.000 1.411 67 I CB 0.045 38.040 38.000 -0.008 0.000 1.082 67 I HN -0.566 7.638 8.210 -0.010 0.000 0.420 68 I N 0.936 121.483 120.570 -0.038 0.000 2.127 68 I HA -0.661 3.476 4.170 -0.055 0.000 0.241 68 I C 1.905 177.983 176.117 -0.064 0.000 1.075 68 I CA 5.042 66.305 61.300 -0.062 0.000 1.334 68 I CB -0.356 37.586 38.000 -0.098 0.000 1.040 68 I HN 0.810 8.877 8.210 -0.035 0.122 0.405 69 Q N -1.505 118.256 119.800 -0.065 0.000 2.050 69 Q HA -0.438 3.866 4.340 -0.060 0.000 0.202 69 Q C 2.607 178.596 176.000 -0.019 0.000 0.980 69 Q CA 3.493 59.266 55.803 -0.050 0.000 0.840 69 Q CB -0.206 28.504 28.738 -0.047 0.000 0.898 69 Q HN -0.287 7.943 8.270 -0.067 0.000 0.424 70 R N -0.764 119.728 120.500 -0.012 0.000 2.083 70 R HA -0.334 4.010 4.340 0.006 0.000 0.237 70 R C 2.280 178.592 176.300 0.021 0.000 1.137 70 R CA 3.167 59.269 56.100 0.004 0.000 0.951 70 R CB -0.263 30.038 30.300 0.002 0.000 0.851 70 R HN -0.484 7.775 8.270 -0.018 0.000 0.434 71 A N -0.104 122.725 122.820 0.016 0.000 1.873 71 A HA -0.213 4.150 4.320 0.072 0.000 0.215 71 A C 2.135 179.759 177.584 0.066 0.000 1.186 71 A CA 3.231 55.293 52.037 0.042 0.000 0.616 71 A CB -0.495 18.506 19.000 0.002 0.000 0.823 71 A HN 0.540 8.568 8.150 -0.001 0.121 0.442 72 L N -2.064 119.168 121.223 0.015 0.000 2.093 72 L HA -0.173 4.421 4.340 0.015 -0.245 0.208 72 L C 2.772 179.681 176.870 0.065 0.000 1.085 72 L CA 2.689 57.541 54.840 0.021 0.000 0.755 72 L CB -0.297 41.745 42.059 -0.027 0.000 0.904 72 L HN 0.281 8.503 8.230 -0.013 0.000 0.435 73 E N -0.619 119.606 120.200 0.042 0.000 2.072 73 E HA -0.327 4.044 4.350 0.034 0.000 0.190 73 E C 2.696 179.326 176.600 0.051 0.000 0.982 73 E CA 3.207 59.630 56.400 0.037 0.000 0.803 73 E CB -0.331 29.379 29.700 0.016 0.000 0.755 73 E HN 0.561 8.806 8.360 0.024 0.130 0.453 74 N N -1.339 117.397 118.700 0.060 0.000 2.166 74 N HA -0.250 4.499 4.740 0.015 0.000 0.186 74 N C 1.741 177.278 175.510 0.045 0.000 1.019 74 N CA 2.730 55.806 53.050 0.043 0.000 0.856 74 N CB 0.354 38.871 38.487 0.050 0.000 0.993 74 N HN -0.271 8.037 8.380 0.060 0.108 0.426 75 Y N -1.187 119.104 120.300 -0.015 0.000 2.286 75 Y HA -0.264 4.278 4.550 -0.013 0.000 0.293 75 Y C 0.170 176.064 175.900 -0.011 0.000 1.124 75 Y CA 3.137 61.228 58.100 -0.015 0.000 1.178 75 Y CB 1.449 39.896 38.460 -0.022 0.000 1.010 75 Y HN -0.274 8.146 8.280 0.249 0.010 0.536 76 G N -4.592 104.305 108.800 0.161 0.000 2.147 76 G HA2 -0.349 3.646 3.960 0.058 0.000 0.128 76 G HA3 -0.349 3.656 3.960 0.076 0.000 0.128 76 G C -1.883 173.078 174.900 0.101 0.000 1.026 76 G CA -0.493 44.663 45.100 0.094 0.000 0.693 76 G HN -0.213 7.993 8.290 0.165 0.183 0.499 77 A N 0.155 123.036 122.820 0.102 0.000 2.304 77 A HA 0.328 4.688 4.320 0.066 0.000 0.323 77 A C -1.603 176.002 177.584 0.036 0.000 1.195 77 A CA -1.059 51.014 52.037 0.060 0.000 0.826 77 A CB 1.500 20.515 19.000 0.024 0.000 1.184 77 A HN 0.422 8.531 8.150 0.120 0.113 0.496 78 R N 1.974 122.497 120.500 0.038 0.000 2.711 78 R HA 0.250 4.598 4.340 0.014 0.000 0.284 78 R C -1.409 174.913 176.300 0.037 0.000 0.968 78 R CA -1.797 54.319 56.100 0.027 0.000 0.924 78 R CB 3.018 33.336 30.300 0.030 0.000 1.162 78 R HN 0.250 8.549 8.270 0.048 0.000 0.465 79 V N 4.929 124.859 119.914 0.027 0.000 2.432 79 V HA 0.386 4.833 4.120 0.087 -0.275 0.271 79 V C 0.793 176.928 176.094 0.068 0.000 1.046 79 V CA -1.062 61.275 62.300 0.061 0.000 0.945 79 V CB -0.382 31.461 31.823 0.033 0.000 0.992 79 V HN 0.245 8.438 8.190 0.005 0.000 0.471 80 E N 7.232 127.479 120.200 0.078 0.000 2.481 80 E HA -0.079 4.297 4.350 0.044 0.000 0.195 80 E C -0.985 175.649 176.600 0.056 0.000 1.047 80 E CA 0.623 57.057 56.400 0.055 0.000 0.867 80 E CB 0.460 30.188 29.700 0.047 0.000 0.858 80 E HN 0.255 8.671 8.360 0.093 0.000 0.513 81 K N -3.740 116.716 120.400 0.094 0.000 2.477 81 K HA 0.252 4.604 4.320 0.053 0.000 0.255 81 K C -1.999 174.715 176.600 0.191 0.000 0.952 81 K CA -1.359 54.984 56.287 0.093 0.000 0.826 81 K CB 2.739 35.268 32.500 0.047 0.000 1.331 81 K HN -0.752 7.514 8.250 0.128 0.061 0.437 82 V N -1.945 118.067 119.914 0.163 0.000 2.509 82 V HA 0.243 4.648 4.120 0.475 0.000 0.289 82 V C -1.619 174.578 176.094 0.171 0.000 1.026 82 V CA -0.828 61.626 62.300 0.257 0.000 0.872 82 V CB 0.738 32.665 31.823 0.174 0.000 1.017 82 V HN 0.121 8.367 8.190 0.094 0.000 0.436 83 E N 7.615 127.905 120.200 0.150 0.000 2.235 83 E HA 0.255 4.642 4.350 0.062 0.000 0.252 83 E C -2.137 174.497 176.600 0.058 0.000 0.886 83 E CA -1.344 55.097 56.400 0.068 0.000 0.767 83 E CB 2.063 31.795 29.700 0.052 0.000 1.205 83 E HN 0.023 8.481 8.360 0.163 0.000 0.421 84 E N 5.859 126.106 120.200 0.079 0.000 2.081 84 E HA 0.098 4.506 4.350 0.097 0.000 0.281 84 E C -1.666 174.959 176.600 0.041 0.000 0.986 84 E CA -0.506 55.943 56.400 0.082 0.000 0.796 84 E CB 0.362 30.120 29.700 0.096 0.000 1.085 84 E HN 0.340 8.744 8.360 0.073 0.000 0.398 85 L N 4.139 125.390 121.223 0.045 0.000 2.510 85 L HA 0.212 4.525 4.340 -0.045 0.000 0.252 85 L C -1.418 175.484 176.870 0.054 0.000 1.091 85 L CA -0.216 54.612 54.840 -0.019 0.000 0.888 85 L CB 3.222 45.210 42.059 -0.119 0.000 1.507 85 L HN -0.136 8.139 8.230 0.076 0.000 0.407 86 G N -2.446 106.324 108.800 -0.050 0.000 2.368 86 G HA2 -0.273 3.729 3.960 0.070 0.000 0.290 86 G HA3 -0.273 4.109 3.960 0.475 -0.137 0.290 86 G C -0.382 174.585 174.900 0.112 0.000 1.098 86 G CA 0.152 45.346 45.100 0.157 0.000 1.073 86 G HN 0.018 8.182 8.290 -0.211 0.000 0.511 87 L N -0.032 121.216 121.223 0.043 0.000 2.480 87 L HA -0.028 4.348 4.340 0.061 0.000 0.243 87 L C -1.137 175.760 176.870 0.045 0.000 1.315 87 L CA -0.738 54.129 54.840 0.045 0.000 1.231 87 L CB -1.148 40.924 42.059 0.021 0.000 1.444 87 L HN -0.058 8.171 8.230 -0.002 0.000 0.409 88 R N 0.849 121.389 120.500 0.067 0.000 2.598 88 R HA 0.209 4.572 4.340 0.039 0.000 0.279 88 R C -1.076 175.255 176.300 0.053 0.000 0.984 88 R CA -1.215 54.918 56.100 0.056 0.000 0.999 88 R CB 1.860 32.205 30.300 0.075 0.000 1.114 88 R HN -0.577 7.696 8.270 0.091 0.051 0.493 89 R N -0.649 119.876 120.500 0.042 0.000 2.617 89 R HA 0.109 4.593 4.340 0.051 -0.113 0.432 89 R C -1.446 174.884 176.300 0.050 0.000 1.018 89 R CA -0.584 55.544 56.100 0.047 0.000 1.077 89 R CB 0.376 30.703 30.300 0.045 0.000 1.394 89 R HN 0.203 8.492 8.270 0.032 0.000 0.608 90 L N 1.070 122.314 121.223 0.035 0.000 2.369 90 L HA -0.027 4.321 4.340 0.013 0.000 0.279 90 L C -0.683 176.232 176.870 0.076 0.000 1.108 90 L CA -0.172 54.679 54.840 0.020 0.000 0.852 90 L CB -0.271 41.767 42.059 -0.035 0.000 1.169 90 L HN -0.112 8.137 8.230 0.033 0.000 0.452 91 A N 5.899 128.822 122.820 0.171 0.000 2.943 91 A HA 0.234 4.635 4.320 0.135 0.000 0.327 91 A C -1.180 176.609 177.584 0.342 0.000 1.141 91 A CA -0.388 51.762 52.037 0.189 0.000 0.773 91 A CB 0.495 19.568 19.000 0.122 0.000 1.143 91 A HN 0.293 8.581 8.150 0.231 0.000 0.463 92 Y N 1.500 121.806 120.300 0.010 0.000 2.568 92 Y HA 0.376 4.931 4.550 0.007 0.000 0.327 92 Y C -0.942 174.961 175.900 0.005 0.000 1.163 92 Y CA -3.454 54.651 58.100 0.008 0.000 1.219 92 Y CB 0.556 39.021 38.460 0.008 0.000 1.308 92 Y HN -0.349 8.119 8.280 0.313 0.000 0.503 93 P HA 0.087 4.516 4.420 0.015 0.000 0.232 93 P C -1.751 175.583 177.300 0.058 0.000 1.738 93 P CA 0.213 63.324 63.100 0.020 0.000 0.948 93 P CB -1.768 29.908 31.700 -0.040 0.000 1.943 94 I N 2.964 123.585 120.570 0.085 0.000 2.312 94 I HA 0.056 4.264 4.170 0.062 0.000 0.290 94 I C -0.509 175.632 176.117 0.039 0.000 1.008 94 I CA -1.754 59.587 61.300 0.067 0.000 1.226 94 I CB -0.951 37.097 38.000 0.081 0.000 1.371 94 I HN -0.092 8.100 8.210 0.102 0.079 0.468 95 A N 8.491 131.327 122.820 0.027 0.000 2.309 95 A HA 0.230 4.559 4.320 0.015 0.000 0.298 95 A C -0.483 177.108 177.584 0.012 0.000 1.165 95 A CA 0.050 52.096 52.037 0.016 0.000 0.821 95 A CB 0.422 19.429 19.000 0.011 0.000 1.102 95 A HN 0.217 8.384 8.150 0.028 0.000 0.500 96 K N 0.000 120.404 120.400 0.007 0.000 2.780 96 K HA 0.000 4.321 4.320 0.002 0.000 0.191 96 K CA 0.000 56.288 56.287 0.002 0.000 0.838 96 K CB 0.000 32.501 32.500 0.002 0.000 1.064 96 K HN 0.000 8.254 8.250 0.006 0.000 0.543