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 2rlt_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPGGSPGGLQ KRHARVXVKY DRRELQRRLD VEKWIDGRLE ELYRGREADM DATA SEQUENCE PDEVNIDELL ELESEEERSR KIQGLLKSCT NPTENFVQEL LVKLRGLHK 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 3.963 3.960 0.004 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.103 45.100 0.004 0.000 0.502 2 P HA 0.125 4.547 4.420 0.003 0.000 0.235 2 P C 0.103 177.405 177.300 0.003 0.000 1.765 2 P CA -0.833 62.269 63.100 0.003 0.000 1.034 2 P CB -1.270 30.432 31.700 0.002 0.000 1.984 3 G N 3.330 112.132 108.800 0.003 0.000 5.356 3 G HA2 -0.359 3.603 3.960 0.003 0.000 0.309 3 G HA3 -0.359 3.602 3.960 0.002 0.000 0.309 3 G C -0.250 174.652 174.900 0.003 0.000 1.451 3 G CA -0.091 45.011 45.100 0.003 0.000 0.978 3 G HN 0.309 8.552 8.290 0.004 0.050 0.771 4 G N 5.654 114.455 108.800 0.002 0.000 2.305 4 G HA2 -0.191 3.771 3.960 0.002 0.000 0.281 4 G HA3 -0.191 3.771 3.960 0.002 0.000 0.281 4 G C -0.948 173.954 174.900 0.003 0.000 1.085 4 G CA 0.103 45.205 45.100 0.002 0.000 1.211 4 G HN -0.200 8.091 8.290 0.002 0.000 0.421 5 S N 4.707 120.410 115.700 0.004 0.000 2.489 5 S HA 0.429 4.902 4.470 0.005 0.000 0.291 5 S C -0.603 174.001 174.600 0.006 0.000 1.151 5 S CA -2.820 55.384 58.200 0.006 0.000 1.082 5 S CB 0.521 63.725 63.200 0.007 0.000 1.019 5 S HN -0.397 7.915 8.310 0.004 0.000 0.492 6 P HA 0.010 4.433 4.420 0.005 0.000 0.212 6 P C -0.101 177.204 177.300 0.008 0.000 1.179 6 P CA 0.445 63.549 63.100 0.006 0.000 0.898 6 P CB 0.308 32.011 31.700 0.005 0.000 0.775 7 G N -1.733 107.072 108.800 0.009 0.000 2.513 7 G HA2 0.133 4.101 3.960 0.012 0.000 0.317 7 G HA3 0.133 4.100 3.960 0.012 0.000 0.317 7 G C -0.902 174.007 174.900 0.015 0.000 1.277 7 G CA -0.377 44.731 45.100 0.012 0.000 0.955 7 G HN -0.442 7.853 8.290 0.009 0.000 0.484 8 G N 3.905 112.716 108.800 0.019 0.000 2.321 8 G HA2 -0.068 3.910 3.960 0.029 0.000 0.177 8 G HA3 -0.068 3.904 3.960 0.021 0.000 0.177 8 G C 0.244 175.159 174.900 0.024 0.000 1.072 8 G CA -0.446 44.668 45.100 0.024 0.000 0.768 8 G HN 0.046 8.348 8.290 0.020 0.000 0.481 9 L N -0.617 120.620 121.223 0.023 0.000 2.102 9 L HA -0.071 4.278 4.340 0.014 0.000 0.202 9 L C 0.102 176.986 176.870 0.024 0.000 1.076 9 L CA 0.128 54.978 54.840 0.018 0.000 0.761 9 L CB -0.055 42.012 42.059 0.012 0.000 0.921 9 L HN -0.058 8.187 8.230 0.024 0.000 0.444 10 Q N -4.769 115.053 119.800 0.036 0.000 2.423 10 Q HA -0.330 4.186 4.340 0.062 -0.139 0.332 10 Q C -0.360 175.644 176.000 0.006 0.000 1.355 10 Q CA 0.954 56.787 55.803 0.049 0.000 0.947 10 Q CB -2.041 26.750 28.738 0.088 0.000 1.189 10 Q HN 0.181 8.474 8.270 0.038 0.000 0.418 11 K N -8.635 111.755 120.400 -0.016 0.000 2.477 11 K HA 0.113 4.586 4.320 -0.062 -0.190 0.208 11 K C -0.862 175.692 176.600 -0.078 0.000 1.117 11 K CA -0.745 55.512 56.287 -0.050 0.000 1.039 11 K CB 1.698 34.179 32.500 -0.032 0.000 0.937 11 K HN -0.071 8.181 8.250 -0.004 -0.003 0.570 12 R N -0.993 119.476 120.500 -0.051 0.000 3.107 12 R HA 0.198 4.484 4.340 -0.091 0.000 0.251 12 R C -1.380 174.959 176.300 0.065 0.000 1.818 12 R CA 0.279 56.358 56.100 -0.034 0.000 1.228 12 R CB 0.996 31.286 30.300 -0.016 0.000 1.459 12 R HN -0.359 7.897 8.270 -0.022 0.000 0.520 13 H N 0.422 119.449 119.070 -0.072 0.000 2.547 13 H HA -0.070 4.462 4.556 -0.041 0.000 0.274 13 H C -2.051 173.251 175.328 -0.043 0.000 1.024 13 H CA -1.885 54.124 56.048 -0.065 0.000 1.155 13 H CB -0.680 29.003 29.762 -0.132 0.000 1.344 13 H HN 0.129 8.333 8.280 -0.127 0.000 0.598 14 A N -2.691 120.348 122.820 0.366 0.000 2.538 14 A HA -0.024 4.325 4.320 0.049 0.000 0.306 14 A C -1.306 176.354 177.584 0.126 0.000 0.999 14 A CA -0.485 51.645 52.037 0.156 0.000 0.829 14 A CB 1.250 20.277 19.000 0.046 0.000 1.143 14 A HN -0.615 7.598 8.150 0.292 0.112 0.378 15 R N 4.148 124.683 120.500 0.057 0.000 4.045 15 R HA -0.024 4.327 4.340 0.019 0.000 0.174 15 R C -1.038 175.286 176.300 0.040 0.000 1.805 15 R CA 0.383 56.503 56.100 0.032 0.000 1.368 15 R CB -1.519 28.792 30.300 0.019 0.000 1.362 15 R HN 0.425 8.718 8.270 0.039 0.000 0.777 19 K N 3.504 124.151 120.400 0.411 0.000 2.535 19 K HA 0.160 4.532 4.320 0.088 0.000 0.242 19 K C -1.381 175.066 176.600 -0.255 0.000 1.210 19 K CA -0.324 55.982 56.287 0.030 0.000 1.178 19 K CB -0.919 31.513 32.500 -0.112 0.000 1.778 19 K HN 0.384 8.927 8.250 0.489 0.000 0.372 20 Y N 0.597 120.930 120.300 0.055 0.000 2.511 20 Y HA 0.118 4.692 4.550 0.039 0.000 0.356 20 Y C -1.970 173.954 175.900 0.041 0.000 1.002 20 Y CA -0.941 57.188 58.100 0.048 0.000 1.127 20 Y CB 0.167 38.663 38.460 0.060 0.000 1.137 20 Y HN -0.599 7.906 8.280 0.464 0.054 0.652 21 D N -0.629 119.837 120.400 0.109 0.000 2.462 21 D HA 0.049 4.748 4.640 0.099 0.000 0.221 21 D C -0.101 176.228 176.300 0.048 0.000 1.173 21 D CA 0.026 54.075 54.000 0.080 0.000 0.831 21 D CB 1.105 41.939 40.800 0.057 0.000 1.001 21 D HN 0.007 8.403 8.370 0.043 0.000 0.499 22 R N -0.360 120.165 120.500 0.042 0.000 2.921 22 R HA 0.117 4.472 4.340 0.024 0.000 0.269 22 R C -1.714 174.603 176.300 0.027 0.000 1.696 22 R CA 0.210 56.324 56.100 0.023 0.000 1.161 22 R CB 0.333 30.634 30.300 0.002 0.000 1.337 22 R HN -0.508 7.726 8.270 0.053 0.068 0.496 23 R N 2.784 123.305 120.500 0.036 0.000 2.829 23 R HA 0.200 4.555 4.340 0.025 0.000 0.283 23 R C -0.982 175.336 176.300 0.029 0.000 1.013 23 R CA -0.323 55.799 56.100 0.036 0.000 0.848 23 R CB 0.870 31.207 30.300 0.062 0.000 1.291 23 R HN -0.061 8.231 8.270 0.036 0.000 0.496 24 E N -0.166 120.047 120.200 0.021 0.000 2.285 24 E HA 0.003 4.359 4.350 0.010 0.000 0.194 24 E C 0.868 177.475 176.600 0.011 0.000 0.997 24 E CA 0.717 57.124 56.400 0.012 0.000 0.845 24 E CB 0.353 30.056 29.700 0.004 0.000 0.782 24 E HN 0.435 8.807 8.360 0.021 0.000 0.491 25 L N -4.988 116.246 121.223 0.019 0.000 2.356 25 L HA -0.171 4.166 4.340 -0.006 0.000 0.241 25 L C 0.039 176.916 176.870 0.012 0.000 1.242 25 L CA 0.440 55.287 54.840 0.012 0.000 0.820 25 L CB 0.270 42.349 42.059 0.032 0.000 1.124 25 L HN -0.519 7.694 8.230 0.029 0.035 0.584 26 Q N -3.879 115.923 119.800 0.004 0.000 2.086 26 Q HA 0.136 4.483 4.340 0.011 0.000 0.220 26 Q C -0.223 175.777 176.000 0.001 0.000 0.792 26 Q CA 0.498 56.303 55.803 0.004 0.000 1.062 26 Q CB 0.794 29.528 28.738 -0.006 0.000 1.198 26 Q HN 0.438 8.705 8.270 -0.004 0.000 0.466 27 R N -3.110 117.389 120.500 -0.001 0.000 2.577 27 R HA 0.210 4.537 4.340 -0.021 0.000 0.344 27 R C 0.373 176.682 176.300 0.015 0.000 1.037 27 R CA -0.503 55.584 56.100 -0.022 0.000 1.102 27 R CB -0.578 29.675 30.300 -0.078 0.000 1.313 27 R HN 0.203 8.477 8.270 0.007 0.000 0.561 28 R N 0.164 120.699 120.500 0.058 0.000 2.052 28 R HA -0.146 4.307 4.340 0.156 -0.019 0.226 28 R C 1.491 177.856 176.300 0.107 0.000 1.145 28 R CA 2.710 58.879 56.100 0.116 0.000 0.952 28 R CB -0.891 29.482 30.300 0.122 0.000 0.847 28 R HN -0.341 7.892 8.270 0.049 0.066 0.431 29 L N -1.712 119.556 121.223 0.074 0.000 2.043 29 L HA -0.234 4.143 4.340 0.062 0.000 0.212 29 L C 1.937 178.853 176.870 0.076 0.000 1.075 29 L CA 3.076 57.953 54.840 0.063 0.000 0.752 29 L CB -1.410 40.674 42.059 0.042 0.000 0.891 29 L HN -0.068 8.198 8.230 0.061 0.000 0.432 30 D N -2.574 117.873 120.400 0.080 0.000 2.264 30 D HA -0.217 4.484 4.640 0.101 0.000 0.208 30 D C 2.350 178.800 176.300 0.251 0.000 0.966 30 D CA 3.183 57.252 54.000 0.115 0.000 0.864 30 D CB -0.309 40.528 40.800 0.062 0.000 0.933 30 D HN -0.035 8.370 8.370 0.060 0.002 0.499 31 V N 1.358 121.412 119.914 0.233 0.000 2.233 31 V HA -0.495 3.996 4.120 0.619 0.000 0.247 31 V C 1.558 177.847 176.094 0.326 0.000 1.050 31 V CA 3.734 66.279 62.300 0.409 0.000 1.010 31 V CB 0.203 32.153 31.823 0.212 0.000 0.637 31 V HN -0.613 7.393 8.190 0.143 0.270 0.444 32 E N -2.071 118.212 120.200 0.138 0.000 2.107 32 E HA -0.389 3.937 4.350 -0.039 0.000 0.191 32 E C 2.422 178.966 176.600 -0.093 0.000 0.982 32 E CA 3.396 59.796 56.400 -0.000 0.000 0.809 32 E CB -0.211 29.506 29.700 0.028 0.000 0.756 32 E HN -0.625 7.821 8.360 0.144 0.000 0.459 33 K N -0.019 120.370 120.400 -0.018 0.000 2.167 33 K HA -0.179 4.093 4.320 -0.079 0.000 0.203 33 K C 2.481 179.031 176.600 -0.083 0.000 1.052 33 K CA 2.854 59.114 56.287 -0.046 0.000 0.956 33 K CB 0.377 32.886 32.500 0.014 0.000 0.735 33 K HN -0.625 7.594 8.250 0.050 0.062 0.451 34 W N -0.275 120.953 121.300 -0.121 0.000 2.408 34 W HA -0.257 4.304 4.660 -0.164 0.000 0.311 34 W C 1.194 177.545 176.519 -0.281 0.000 1.190 34 W CA 2.907 60.143 57.345 -0.183 0.000 1.321 34 W CB -0.308 29.043 29.460 -0.182 0.000 1.143 34 W HN 0.619 8.792 8.180 0.219 0.138 0.501 35 I N 0.960 120.065 120.570 -2.443 0.000 2.233 35 I HA -0.476 1.679 4.170 -3.357 0.000 0.243 35 I C 1.294 176.785 176.117 -1.043 0.000 1.093 35 I CA 2.673 62.514 61.300 -2.432 0.000 1.380 35 I CB -0.632 36.239 38.000 -1.883 0.000 1.067 35 I HN -0.689 6.039 8.210 -2.470 0.000 0.413 36 D N -0.468 119.547 120.400 -0.641 0.000 2.123 36 D HA -0.300 4.159 4.640 -0.301 0.000 0.196 36 D C 2.484 178.597 176.300 -0.311 0.000 0.992 36 D CA 3.514 57.301 54.000 -0.354 0.000 0.833 36 D CB -0.211 40.451 40.800 -0.229 0.000 0.954 36 D HN -0.483 7.513 8.370 -0.623 0.000 0.455 37 G N -2.027 106.589 108.800 -0.307 0.000 2.484 37 G HA2 -0.273 3.595 3.960 -0.153 0.000 0.218 37 G HA3 -0.273 3.593 3.960 -0.157 0.000 0.218 37 G C 1.308 176.066 174.900 -0.236 0.000 1.130 37 G CA 1.181 46.158 45.100 -0.205 0.000 0.784 37 G HN -0.390 7.691 8.290 -0.343 0.003 0.543 38 R N 1.805 122.056 120.500 -0.416 0.000 2.070 38 R HA -0.259 3.953 4.340 -0.213 0.000 0.227 38 R C 2.216 178.395 176.300 -0.202 0.000 1.147 38 R CA 2.635 58.502 56.100 -0.389 0.000 0.924 38 R CB -0.478 29.116 30.300 -1.175 0.000 0.827 38 R HN -0.811 6.924 8.270 -0.596 0.177 0.431 39 L N -2.210 118.851 121.223 -0.271 0.000 2.189 39 L HA -0.260 3.785 4.340 -0.491 0.000 0.214 39 L C 2.212 178.950 176.870 -0.221 0.000 1.097 39 L CA 2.219 56.848 54.840 -0.353 0.000 0.764 39 L CB -1.840 39.976 42.059 -0.404 0.000 0.900 39 L HN -0.347 7.666 8.230 -0.360 0.000 0.436 40 E N -1.090 119.006 120.200 -0.173 0.000 2.153 40 E HA -0.293 4.041 4.350 -0.089 -0.038 0.194 40 E C 2.513 179.069 176.600 -0.073 0.000 0.988 40 E CA 2.728 59.064 56.400 -0.107 0.000 0.811 40 E CB -0.060 29.578 29.700 -0.103 0.000 0.746 40 E HN -0.493 7.626 8.360 -0.208 0.117 0.466 41 E N -1.015 119.141 120.200 -0.072 0.000 2.048 41 E HA -0.137 4.213 4.350 0.000 0.000 0.193 41 E C 1.764 178.362 176.600 -0.003 0.000 0.956 41 E CA 1.532 57.923 56.400 -0.016 0.000 0.846 41 E CB 0.414 30.116 29.700 0.003 0.000 0.827 41 E HN -0.182 7.973 8.360 -0.101 0.144 0.466 42 L N -1.545 119.652 121.223 -0.044 0.000 2.270 42 L HA -0.382 4.012 4.340 0.090 0.000 0.250 42 L C 0.341 177.188 176.870 -0.038 0.000 1.104 42 L CA 3.208 57.943 54.840 -0.175 0.000 0.833 42 L CB 0.160 41.865 42.059 -0.590 0.000 0.963 42 L HN -0.083 8.133 8.230 -0.023 0.000 0.432 43 Y N -13.479 106.825 120.300 0.007 0.000 2.782 43 Y HA -0.134 4.516 4.550 0.013 -0.093 0.335 43 Y C -1.639 174.283 175.900 0.036 0.000 0.873 43 Y CA -0.494 57.617 58.100 0.018 0.000 0.868 43 Y CB 0.028 38.501 38.460 0.020 0.000 1.355 43 Y HN -0.529 7.317 8.280 -0.723 0.000 0.536 44 R N 2.212 122.702 120.500 -0.017 0.000 1.756 44 R HA -0.352 4.119 4.340 0.220 0.000 0.379 44 R C -0.849 175.617 176.300 0.277 0.000 1.251 44 R CA 0.327 56.544 56.100 0.194 0.000 1.119 44 R CB -0.922 29.443 30.300 0.108 0.000 3.262 44 R HN -0.196 7.453 8.270 -1.034 0.000 0.487 45 G N 1.145 110.111 108.800 0.277 0.000 2.321 45 G HA2 -0.183 3.982 3.960 0.103 0.000 0.174 45 G HA3 -0.183 3.858 3.960 0.135 0.000 0.174 45 G C -1.071 173.893 174.900 0.107 0.000 1.008 45 G CA 0.137 45.328 45.100 0.152 0.000 0.739 45 G HN 0.416 8.915 8.290 0.311 -0.023 0.502 46 R N -3.505 117.073 120.500 0.130 0.000 3.969 46 R HA 0.098 4.423 4.340 -0.025 0.000 0.120 46 R C -0.786 175.501 176.300 -0.021 0.000 0.681 46 R CA 0.381 56.460 56.100 -0.035 0.000 1.259 46 R CB 0.413 30.578 30.300 -0.224 0.000 1.619 46 R HN -0.411 8.043 8.270 0.307 0.000 0.452 47 E N 0.136 120.359 120.200 0.039 0.000 2.831 47 E HA 0.210 4.586 4.350 0.043 0.000 0.254 47 E C 0.833 177.622 176.600 0.314 0.000 1.015 47 E CA 0.111 56.588 56.400 0.128 0.000 1.016 47 E CB 1.513 31.208 29.700 -0.009 0.000 2.665 47 E HN -0.633 7.735 8.360 0.012 0.000 0.583 48 A N 1.010 124.147 122.820 0.530 0.000 2.204 48 A HA -0.265 4.081 4.320 0.043 0.000 0.220 48 A C 0.884 178.548 177.584 0.134 0.000 1.165 48 A CA 2.081 54.233 52.037 0.191 0.000 0.671 48 A CB -0.886 18.073 19.000 -0.069 0.000 0.792 48 A HN 0.666 9.396 8.150 0.966 0.000 0.473 49 D N -4.537 116.001 120.400 0.230 0.000 4.551 49 D HA -0.364 4.370 4.640 0.156 0.000 0.191 49 D C 0.256 176.365 176.300 -0.318 0.000 1.416 49 D CA 2.089 56.122 54.000 0.056 0.000 0.898 49 D CB -0.010 40.836 40.800 0.077 0.000 0.859 49 D HN 0.060 8.642 8.370 0.493 0.083 0.592 50 M N -2.828 116.556 119.600 -0.360 0.000 2.163 50 M HA 0.056 4.333 4.480 -0.338 0.000 0.305 50 M C -2.258 173.490 176.300 -0.920 0.000 1.166 50 M CA -1.298 53.734 55.300 -0.448 0.000 1.132 50 M CB -0.432 32.038 32.600 -0.216 0.000 1.413 50 M HN -0.810 7.329 8.290 -0.184 0.041 0.478 51 P HA -0.017 4.268 4.420 -0.224 0.000 0.274 51 P C -2.015 175.273 177.300 -0.019 0.000 1.246 51 P CA -0.172 62.783 63.100 -0.242 0.000 0.795 51 P CB 0.779 32.445 31.700 -0.057 0.000 1.006 52 D N -1.901 118.652 120.400 0.255 0.000 2.301 52 D HA 0.026 4.790 4.640 0.205 0.000 0.203 52 D C -2.340 174.308 176.300 0.580 0.000 1.300 52 D CA 0.509 54.699 54.000 0.316 0.000 0.899 52 D CB 2.329 43.175 40.800 0.077 0.000 1.597 52 D HN -0.187 8.409 8.370 0.378 0.000 0.538 53 E N 1.858 122.315 120.200 0.429 0.000 2.677 53 E HA 0.204 5.019 4.350 0.776 0.000 0.330 53 E C -2.501 174.282 176.600 0.305 0.000 0.933 53 E CA -0.802 55.891 56.400 0.488 0.000 0.797 53 E CB 1.911 31.817 29.700 0.342 0.000 1.326 53 E HN -0.250 8.293 8.360 0.304 0.000 0.404 54 V N -3.313 116.729 119.914 0.213 0.000 3.236 54 V HA 0.222 4.411 4.120 0.114 0.000 0.254 54 V C -0.197 175.848 176.094 -0.081 0.000 1.761 54 V CA 1.111 63.459 62.300 0.080 0.000 1.017 54 V CB 0.793 32.681 31.823 0.108 0.000 0.911 54 V HN 0.003 8.336 8.190 0.238 0.000 0.374 55 N N 3.017 121.636 118.700 -0.135 0.000 2.058 55 N HA -0.337 4.383 4.740 -0.177 -0.086 0.200 55 N C 1.463 176.803 175.510 -0.284 0.000 1.033 55 N CA 3.581 56.486 53.050 -0.241 0.000 0.880 55 N CB -0.732 37.514 38.487 -0.401 0.000 1.069 55 N HN 0.235 8.573 8.380 -0.069 0.000 0.461 56 I N -4.778 115.534 120.570 -0.430 0.000 2.367 56 I HA -0.427 3.570 4.170 -0.289 0.000 0.256 56 I C 1.219 177.119 176.117 -0.361 0.000 1.132 56 I CA 1.415 62.444 61.300 -0.453 0.000 1.397 56 I CB -1.697 35.892 38.000 -0.686 0.000 1.074 56 I HN -0.416 7.502 8.210 -0.486 0.000 0.435 57 D N 0.713 120.904 120.400 -0.348 0.000 2.092 57 D HA -0.396 4.640 4.640 0.661 0.000 0.193 57 D C 2.093 178.472 176.300 0.131 0.000 0.994 57 D CA 3.604 57.708 54.000 0.173 0.000 0.828 57 D CB -0.346 40.590 40.800 0.227 0.000 0.963 57 D HN 0.151 8.097 8.370 -0.439 0.161 0.450 58 E N -0.649 119.587 120.200 0.060 0.000 2.007 58 E HA -0.332 4.085 4.350 0.112 0.000 0.194 58 E C 2.255 178.994 176.600 0.232 0.000 0.999 58 E CA 3.403 59.867 56.400 0.107 0.000 0.811 58 E CB -0.172 29.528 29.700 0.000 0.000 0.762 58 E HN -0.667 7.692 8.360 -0.002 0.000 0.450 59 L N -2.529 118.881 121.223 0.312 0.000 2.127 59 L HA -0.169 4.435 4.340 0.440 0.000 0.211 59 L C 2.374 179.295 176.870 0.085 0.000 1.089 59 L CA 2.702 57.741 54.840 0.332 0.000 0.757 59 L CB -0.351 41.839 42.059 0.217 0.000 0.899 59 L HN -0.876 7.442 8.230 0.147 0.000 0.434 60 L N -2.120 119.155 121.223 0.087 0.000 1.990 60 L HA -0.322 4.067 4.340 0.083 0.000 0.213 60 L C 0.308 177.227 176.870 0.082 0.000 1.072 60 L CA 2.698 57.603 54.840 0.109 0.000 0.755 60 L CB 0.467 42.674 42.059 0.247 0.000 0.889 60 L HN -0.043 8.022 8.230 0.076 0.210 0.432 61 E N -4.733 115.521 120.200 0.091 0.000 2.829 61 E HA 0.127 4.492 4.350 0.025 0.000 0.369 61 E C -1.465 175.172 176.600 0.062 0.000 1.097 61 E CA 0.217 56.650 56.400 0.055 0.000 0.822 61 E CB 0.656 30.390 29.700 0.056 0.000 1.502 61 E HN -0.648 7.784 8.360 0.120 0.000 0.387 62 L N 0.624 121.887 121.223 0.065 0.000 2.567 62 L HA 0.211 4.589 4.340 0.063 0.000 0.228 62 L C -0.278 176.635 176.870 0.073 0.000 1.046 62 L CA 0.618 55.506 54.840 0.081 0.000 1.013 62 L CB 1.347 43.477 42.059 0.120 0.000 1.944 62 L HN 0.204 8.463 8.230 0.048 0.000 0.510 63 E N -2.356 117.889 120.200 0.075 0.000 3.687 63 E HA -0.249 4.043 4.350 -0.097 0.000 0.319 63 E C -1.426 175.270 176.600 0.159 0.000 0.821 63 E CA 0.819 57.238 56.400 0.032 0.000 1.195 63 E CB -0.458 29.249 29.700 0.011 0.000 1.605 63 E HN -0.127 8.281 8.360 0.079 0.000 0.419 64 S N -1.224 114.652 115.700 0.293 0.000 2.473 64 S HA 0.226 4.778 4.470 0.138 0.000 0.307 64 S C -0.812 173.815 174.600 0.046 0.000 1.094 64 S CA -1.711 56.594 58.200 0.175 0.000 1.070 64 S CB 1.424 64.671 63.200 0.079 0.000 1.019 64 S HN -0.453 8.027 8.310 0.360 0.046 0.480 65 E N 5.290 125.468 120.200 -0.038 0.000 2.680 65 E HA -0.306 3.772 4.350 -0.453 0.000 0.278 65 E C 0.032 176.335 176.600 -0.496 0.000 1.018 65 E CA 0.584 56.790 56.400 -0.325 0.000 0.991 65 E CB 0.240 29.868 29.700 -0.120 0.000 1.006 65 E HN 0.398 8.790 8.360 0.053 0.000 0.464 66 E N -0.141 119.702 120.200 -0.596 0.000 3.108 66 E HA -0.350 3.744 4.350 -0.427 0.000 0.268 66 E C -0.095 176.382 176.600 -0.206 0.000 1.070 66 E CA 0.611 56.780 56.400 -0.385 0.000 1.075 66 E CB -2.349 27.181 29.700 -0.284 0.000 1.033 66 E HN 0.569 8.561 8.360 -0.614 0.000 0.440 67 E N 3.164 123.267 120.200 -0.162 0.000 2.051 67 E HA -0.424 3.884 4.350 -0.071 0.000 0.192 67 E C 1.771 178.339 176.600 -0.054 0.000 0.991 67 E CA 3.323 59.676 56.400 -0.079 0.000 0.799 67 E CB -0.235 29.437 29.700 -0.047 0.000 0.748 67 E HN 0.759 8.971 8.360 -0.191 0.033 0.449 68 R N -2.814 117.654 120.500 -0.054 0.000 2.073 68 R HA -0.351 3.993 4.340 0.006 0.000 0.234 68 R C 1.668 177.950 176.300 -0.030 0.000 1.134 68 R CA 3.646 59.733 56.100 -0.022 0.000 0.952 68 R CB -0.991 29.295 30.300 -0.023 0.000 0.850 68 R HN 0.482 8.711 8.270 -0.069 0.000 0.433 69 S N -0.567 115.081 115.700 -0.086 0.000 2.407 69 S HA -0.322 4.098 4.470 -0.083 0.000 0.235 69 S C 1.842 176.426 174.600 -0.026 0.000 1.036 69 S CA 3.351 61.499 58.200 -0.087 0.000 1.013 69 S CB -0.963 62.144 63.200 -0.156 0.000 0.820 69 S HN 0.282 8.517 8.310 -0.125 0.000 0.476 70 R N 0.221 120.701 120.500 -0.033 0.000 2.115 70 R HA -0.206 4.131 4.340 -0.005 0.000 0.226 70 R C 2.017 178.325 176.300 0.013 0.000 1.100 70 R CA 2.639 58.733 56.100 -0.011 0.000 0.980 70 R CB -0.030 30.256 30.300 -0.024 0.000 0.875 70 R HN -0.513 7.603 8.270 -0.056 0.120 0.445 71 K N 0.119 120.530 120.400 0.018 0.000 1.985 71 K HA -0.247 4.089 4.320 0.025 0.000 0.210 71 K C 2.835 179.469 176.600 0.057 0.000 1.047 71 K CA 3.491 59.799 56.287 0.035 0.000 0.932 71 K CB -0.296 32.228 32.500 0.040 0.000 0.716 71 K HN -0.242 7.871 8.250 0.006 0.141 0.439 72 I N -1.893 118.734 120.570 0.095 0.000 2.194 72 I HA -0.362 4.117 4.170 0.132 -0.230 0.246 72 I C 1.808 177.977 176.117 0.088 0.000 1.093 72 I CA 2.948 64.336 61.300 0.147 0.000 1.355 72 I CB -0.967 37.218 38.000 0.309 0.000 1.046 72 I HN -0.203 8.062 8.210 0.092 0.000 0.413 73 Q N -0.231 119.618 119.800 0.082 0.000 2.291 73 Q HA -0.357 4.019 4.340 0.061 0.000 0.206 73 Q C 2.751 178.767 176.000 0.027 0.000 0.976 73 Q CA 3.226 59.062 55.803 0.054 0.000 0.875 73 Q CB -0.386 28.378 28.738 0.045 0.000 0.927 73 Q HN -0.279 7.960 8.270 0.081 0.081 0.450 74 G N -1.077 107.738 108.800 0.025 0.000 2.404 74 G HA2 -0.244 3.722 3.960 0.011 0.000 0.215 74 G HA3 -0.244 3.743 3.960 0.015 -0.018 0.215 74 G C 0.430 175.333 174.900 0.005 0.000 1.174 74 G CA 1.450 46.558 45.100 0.014 0.000 0.780 74 G HN 0.225 8.321 8.290 0.034 0.215 0.537 75 L N -0.210 121.014 121.223 0.001 0.000 2.131 75 L HA -0.013 4.317 4.340 -0.017 0.000 0.206 75 L C 1.517 178.366 176.870 -0.035 0.000 1.087 75 L CA 2.180 57.008 54.840 -0.020 0.000 0.767 75 L CB 0.344 42.387 42.059 -0.027 0.000 0.917 75 L HN -0.711 7.455 8.230 0.014 0.072 0.441 76 L N -2.791 118.401 121.223 -0.052 0.000 2.558 76 L HA -0.001 4.304 4.340 -0.057 0.000 0.225 76 L C 0.652 177.520 176.870 -0.003 0.000 1.128 76 L CA 0.320 55.117 54.840 -0.072 0.000 0.868 76 L CB 0.014 41.942 42.059 -0.219 0.000 1.006 76 L HN 0.541 8.635 8.230 -0.037 0.113 0.454 77 K N 0.214 120.618 120.400 0.006 0.000 2.148 77 K HA -0.492 3.823 4.320 0.024 0.019 0.213 77 K C 1.233 177.845 176.600 0.021 0.000 1.050 77 K CA 3.252 59.549 56.287 0.017 0.000 0.932 77 K CB -0.781 31.725 32.500 0.010 0.000 0.717 77 K HN 0.122 8.130 8.250 0.001 0.242 0.462 78 S N -0.759 114.952 115.700 0.019 0.000 2.377 78 S HA -0.304 4.168 4.470 0.003 0.000 0.224 78 S C 0.007 174.621 174.600 0.024 0.000 1.042 78 S CA 3.502 61.711 58.200 0.015 0.000 1.086 78 S CB 0.496 63.706 63.200 0.018 0.000 0.995 78 S HN 0.020 8.320 8.310 0.016 0.020 0.428 79 C N -1.999 117.341 119.300 0.066 0.000 0.294 79 C HA -0.339 4.233 4.460 0.186 0.000 0.042 79 C C -0.607 174.389 174.990 0.009 0.000 0.204 79 C CA 1.167 60.240 59.018 0.093 0.000 0.873 79 C CB 0.408 28.192 27.740 0.073 0.000 3.171 79 C HN -0.125 8.162 8.230 0.095 0.000 1.095 80 T N 6.280 120.817 114.554 -0.028 0.000 3.130 80 T HA 0.145 4.433 4.350 -0.103 0.000 0.288 80 T C -1.229 173.427 174.700 -0.073 0.000 0.936 80 T CA 0.121 62.131 62.100 -0.150 0.000 0.897 80 T CB 0.955 69.560 68.868 -0.440 0.000 1.178 80 T HN 0.619 8.922 8.240 0.105 0.000 0.543 81 N N 1.317 120.045 118.700 0.047 0.000 3.313 81 N HA 0.382 5.147 4.740 0.041 0.000 0.257 81 N C -2.063 173.520 175.510 0.121 0.000 1.427 81 N CA 0.548 53.646 53.050 0.080 0.000 0.967 81 N CB -1.496 37.054 38.487 0.105 0.000 3.255 81 N HN -0.051 8.403 8.380 0.124 0.000 0.507 82 P HA 0.147 4.624 4.420 0.095 0.000 0.251 82 P C 0.467 177.863 177.300 0.160 0.000 1.251 82 P CA 1.439 64.613 63.100 0.123 0.000 0.763 82 P CB -0.475 31.287 31.700 0.104 0.000 1.067 83 T N 1.991 116.669 114.554 0.207 0.000 2.751 83 T HA -0.530 3.987 4.350 0.278 0.000 0.268 83 T C 1.606 176.430 174.700 0.206 0.000 1.045 83 T CA 5.385 67.627 62.100 0.237 0.000 1.142 83 T CB -0.881 68.122 68.868 0.225 0.000 0.851 83 T HN 0.145 8.385 8.240 0.223 0.134 0.474 84 E N 0.731 121.018 120.200 0.144 0.000 2.208 84 E HA -0.458 3.952 4.350 0.101 0.000 0.202 84 E C 2.246 178.920 176.600 0.123 0.000 1.014 84 E CA 3.049 59.516 56.400 0.111 0.000 0.819 84 E CB -0.204 29.543 29.700 0.078 0.000 0.735 84 E HN -0.608 7.793 8.360 0.128 0.037 0.469 85 N N -1.151 117.635 118.700 0.144 0.000 2.092 85 N HA -0.199 4.595 4.740 0.091 0.000 0.189 85 N C 1.527 177.162 175.510 0.208 0.000 1.040 85 N CA 3.004 56.135 53.050 0.134 0.000 0.845 85 N CB -0.269 38.285 38.487 0.112 0.000 1.017 85 N HN 0.741 9.047 8.380 0.150 0.165 0.426 86 F N 1.690 121.735 119.950 0.159 0.000 2.043 86 F HA -0.425 4.440 4.527 0.564 0.000 0.297 86 F C 1.753 177.672 175.800 0.198 0.000 1.118 86 F CA 4.148 62.322 58.000 0.291 0.000 1.202 86 F CB 0.015 39.111 39.000 0.161 0.000 0.965 86 F HN -0.595 7.934 8.300 0.381 0.000 0.482 87 V N -2.704 117.451 119.914 0.401 0.000 2.295 87 V HA -0.626 3.631 4.120 0.228 0.000 0.246 87 V C 1.998 178.132 176.094 0.066 0.000 1.049 87 V CA 4.496 66.918 62.300 0.205 0.000 1.024 87 V CB -0.113 31.796 31.823 0.143 0.000 0.648 87 V HN -0.133 8.287 8.190 0.383 0.000 0.447 88 Q N -0.991 118.843 119.800 0.057 0.000 2.224 88 Q HA -0.306 4.019 4.340 -0.026 0.000 0.203 88 Q C 2.300 178.250 176.000 -0.084 0.000 0.970 88 Q CA 2.722 58.519 55.803 -0.010 0.000 0.865 88 Q CB -0.814 27.934 28.738 0.016 0.000 0.922 88 Q HN -0.091 8.134 8.270 0.103 0.107 0.445 89 E N 1.436 121.579 120.200 -0.095 0.000 2.006 89 E HA -0.258 3.990 4.350 -0.170 0.000 0.192 89 E C 2.040 178.267 176.600 -0.621 0.000 0.993 89 E CA 2.676 58.921 56.400 -0.259 0.000 0.808 89 E CB -0.419 29.260 29.700 -0.035 0.000 0.764 89 E HN 0.573 8.704 8.360 0.009 0.234 0.449 90 L N -1.202 119.490 121.223 -0.885 0.000 2.051 90 L HA -0.388 3.211 4.340 -1.234 0.000 0.214 90 L C 2.549 179.152 176.870 -0.445 0.000 1.076 90 L CA 3.693 58.023 54.840 -0.850 0.000 0.758 90 L CB -0.383 41.373 42.059 -0.507 0.000 0.890 90 L HN -0.501 7.272 8.230 -0.761 0.000 0.433 91 L N -1.380 119.675 121.223 -0.281 0.000 2.044 91 L HA -0.218 4.142 4.340 -0.186 -0.132 0.205 91 L C 2.326 179.094 176.870 -0.169 0.000 1.075 91 L CA 2.875 57.604 54.840 -0.185 0.000 0.747 91 L CB -0.048 41.943 42.059 -0.113 0.000 0.903 91 L HN -0.612 7.467 8.230 -0.244 0.004 0.435 92 V N -0.864 118.949 119.914 -0.169 0.000 2.324 92 V HA -0.658 3.411 4.120 -0.086 0.000 0.250 92 V C 2.602 178.611 176.094 -0.142 0.000 1.060 92 V CA 4.600 66.824 62.300 -0.127 0.000 1.042 92 V CB -0.223 31.531 31.823 -0.115 0.000 0.650 92 V HN 0.681 8.556 8.190 -0.181 0.207 0.450 93 K N -0.146 120.116 120.400 -0.230 0.000 2.026 93 K HA -0.312 3.914 4.320 -0.155 0.000 0.208 93 K C 2.251 178.782 176.600 -0.115 0.000 1.048 93 K CA 3.184 59.346 56.287 -0.208 0.000 0.929 93 K CB -0.291 31.985 32.500 -0.373 0.000 0.713 93 K HN 0.290 8.337 8.250 -0.327 0.006 0.439 94 L N -2.590 118.563 121.223 -0.116 0.000 2.456 94 L HA -0.198 4.243 4.340 0.168 0.000 0.224 94 L C 1.067 178.011 176.870 0.124 0.000 1.148 94 L CA 2.048 56.916 54.840 0.047 0.000 0.825 94 L CB -0.306 41.663 42.059 -0.150 0.000 0.937 94 L HN -0.432 7.739 8.230 -0.199 -0.060 0.450 95 R N -1.931 118.575 120.500 0.009 0.000 2.328 95 R HA -0.201 4.165 4.340 0.043 0.000 0.200 95 R C 1.339 177.647 176.300 0.013 0.000 0.983 95 R CA 0.590 56.700 56.100 0.016 0.000 1.062 95 R CB -1.073 29.213 30.300 -0.022 0.000 0.956 95 R HN -0.397 7.634 8.270 -0.050 0.209 0.479 96 G N -1.386 107.419 108.800 0.009 0.000 2.490 96 G HA2 -0.013 3.936 3.960 -0.018 0.000 0.211 96 G HA3 -0.013 3.933 3.960 -0.023 0.000 0.211 96 G C 0.228 175.105 174.900 -0.038 0.000 1.159 96 G CA 1.056 46.146 45.100 -0.017 0.000 0.819 96 G HN -0.286 7.915 8.290 0.025 0.104 0.539 97 L N -1.610 119.572 121.223 -0.068 0.000 2.356 97 L HA 0.113 4.369 4.340 -0.140 0.000 0.193 97 L C 1.564 178.294 176.870 -0.234 0.000 1.087 97 L CA 1.783 56.503 54.840 -0.200 0.000 0.817 97 L CB 0.451 42.300 42.059 -0.351 0.000 1.035 97 L HN -0.787 7.436 8.230 -0.010 0.000 0.482 98 H N -3.150 115.901 119.070 -0.031 0.000 2.543 98 H HA -0.133 4.410 4.556 -0.022 0.000 0.286 98 H C 0.187 175.499 175.328 -0.026 0.000 1.037 98 H CA 0.769 56.800 56.048 -0.028 0.000 1.250 98 H CB -0.046 29.695 29.762 -0.034 0.000 1.373 98 H HN -0.577 7.562 8.280 -0.234 0.000 0.580 99 K N 0.000 120.437 120.400 0.061 0.000 2.780 99 K HA 0.000 4.423 4.320 0.011 -0.096 0.191 99 K CA 0.000 56.304 56.287 0.028 0.000 0.838 99 K CB 0.000 32.507 32.500 0.012 0.000 1.064 99 K HN 0.000 8.203 8.250 0.043 0.072 0.543