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 2gdy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGVTEAQYVA PTNAVESKLA EIWERVLGVS GIGILDNFFQ IGGHSLKAMA DATA SEQUENCE VAAQVHREYQ VELPLKVLFA QPTIKALAQY VATRS 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 4.477 4.480 -0.004 0.000 0.227 1 M C 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 G N 1.074 109.870 108.800 -0.008 0.000 2.723 2 G HA2 0.181 4.135 3.960 -0.009 0.000 0.295 2 G HA3 0.181 4.133 3.960 -0.013 0.000 0.295 2 G C -0.953 173.940 174.900 -0.012 0.000 1.464 2 G CA -0.032 45.062 45.100 -0.010 0.000 1.012 2 G HN 0.010 8.295 8.290 -0.008 0.000 0.522 3 V N 2.085 121.993 119.914 -0.010 0.000 2.508 3 V HA 0.090 4.206 4.120 -0.008 0.000 0.281 3 V C 0.352 176.434 176.094 -0.021 0.000 1.041 3 V CA 0.281 62.575 62.300 -0.010 0.000 1.016 3 V CB 0.203 32.025 31.823 -0.002 0.000 0.984 3 V HN 0.139 8.324 8.190 -0.008 0.000 0.478 4 T N 7.926 122.465 114.554 -0.026 0.000 2.949 4 T HA 0.264 4.577 4.350 -0.062 0.000 0.287 4 T C -0.731 173.939 174.700 -0.051 0.000 1.034 4 T CA -1.487 60.584 62.100 -0.049 0.000 1.018 4 T CB 1.641 70.479 68.868 -0.050 0.000 1.135 4 T HN -0.012 8.218 8.240 -0.017 0.000 0.532 5 E N 0.516 120.651 120.200 -0.108 0.000 1.775 5 E HA 0.044 4.386 4.350 -0.014 0.000 0.266 5 E C -0.968 175.622 176.600 -0.017 0.000 1.191 5 E CA -0.197 56.143 56.400 -0.100 0.000 1.048 5 E CB -2.076 27.367 29.700 -0.428 0.000 1.081 5 E HN 0.308 8.575 8.360 -0.155 0.000 0.434 6 A N 4.977 127.811 122.820 0.023 0.000 1.855 6 A HA -0.055 4.280 4.320 0.024 0.000 0.213 6 A C 0.822 178.449 177.584 0.072 0.000 1.195 6 A CA 2.194 54.253 52.037 0.036 0.000 0.610 6 A CB 0.463 19.478 19.000 0.025 0.000 0.837 6 A HN 0.007 8.140 8.150 0.021 0.030 0.444 7 Q N -3.463 116.385 119.800 0.080 0.000 2.296 7 Q HA 0.166 4.550 4.340 0.072 0.000 0.273 7 Q C -1.445 174.626 176.000 0.119 0.000 0.900 7 Q CA -2.156 53.695 55.803 0.080 0.000 0.993 7 Q CB -0.912 27.856 28.738 0.050 0.000 1.132 7 Q HN 0.175 8.487 8.270 0.070 0.000 0.439 8 Y N 3.385 123.680 120.300 -0.008 0.000 2.865 8 Y HA -0.432 4.317 4.550 -0.019 -0.211 0.338 8 Y C 0.764 176.657 175.900 -0.011 0.000 1.269 8 Y CA 1.064 59.157 58.100 -0.012 0.000 1.585 8 Y CB -0.247 38.209 38.460 -0.006 0.000 1.224 8 Y HN -0.684 7.614 8.280 0.238 0.125 0.554 9 V N 4.276 124.014 119.914 -0.294 0.000 0.692 9 V HA -0.459 3.594 4.120 -0.262 -0.091 0.092 9 V C -1.194 174.830 176.094 -0.117 0.000 0.767 9 V CA 1.789 63.921 62.300 -0.281 0.000 3.096 9 V CB -0.982 30.607 31.823 -0.390 0.000 0.181 9 V HN 0.034 8.064 8.190 -0.266 0.000 0.060 10 A N -0.887 121.882 122.820 -0.085 0.000 2.562 10 A HA 0.310 4.620 4.320 -0.017 0.000 0.297 10 A C -3.334 174.242 177.584 -0.013 0.000 1.100 10 A CA -1.342 50.677 52.037 -0.029 0.000 0.914 10 A CB 0.922 19.913 19.000 -0.014 0.000 1.490 10 A HN -0.059 8.029 8.150 -0.103 0.000 0.391 11 P HA 0.135 4.550 4.420 -0.009 0.000 0.276 11 P C -1.164 176.141 177.300 0.009 0.000 1.253 11 P CA -0.314 62.785 63.100 -0.002 0.000 0.766 11 P CB 0.450 32.152 31.700 0.003 0.000 0.845 12 T N 5.154 119.713 114.554 0.008 0.000 3.348 12 T HA -0.009 4.351 4.350 0.016 0.000 0.233 12 T C 0.234 174.940 174.700 0.011 0.000 0.960 12 T CA 1.213 63.319 62.100 0.010 0.000 1.343 12 T CB 0.428 69.299 68.868 0.005 0.000 1.068 12 T HN 0.121 8.362 8.240 0.002 0.000 0.410 13 N N 0.283 118.990 118.700 0.011 0.000 2.497 13 N HA 0.246 5.005 4.740 0.032 0.000 0.284 13 N C -0.285 175.255 175.510 0.050 0.000 1.459 13 N CA -0.583 52.488 53.050 0.035 0.000 0.899 13 N CB -0.314 38.200 38.487 0.046 0.000 1.316 13 N HN -0.247 8.135 8.380 0.004 0.000 0.500 14 A N 0.326 123.160 122.820 0.023 0.000 1.344 14 A HA -0.529 3.793 4.320 0.004 0.000 0.222 14 A C 0.037 177.623 177.584 0.003 0.000 0.364 14 A CA 2.930 54.974 52.037 0.012 0.000 1.096 14 A CB -1.999 17.010 19.000 0.015 0.000 1.468 14 A HN -0.049 8.110 8.150 0.015 0.000 0.722 15 V N 0.204 120.137 119.914 0.031 0.000 2.287 15 V HA -0.565 3.541 4.120 -0.024 0.000 0.248 15 V C 1.726 177.805 176.094 -0.024 0.000 1.053 15 V CA 4.607 66.918 62.300 0.018 0.000 1.027 15 V CB -0.392 31.487 31.823 0.093 0.000 0.646 15 V HN 0.200 8.363 8.190 0.063 0.065 0.447 16 E N -0.287 119.911 120.200 -0.004 0.000 2.077 16 E HA -0.408 3.850 4.350 -0.154 0.000 0.193 16 E C 2.044 178.586 176.600 -0.098 0.000 0.989 16 E CA 3.719 60.071 56.400 -0.081 0.000 0.800 16 E CB -0.381 29.290 29.700 -0.048 0.000 0.746 16 E HN -0.309 8.337 8.360 0.049 -0.257 0.452 17 S N -0.791 114.879 115.700 -0.050 0.000 2.368 17 S HA -0.368 4.082 4.470 -0.034 0.000 0.225 17 S C 1.885 176.447 174.600 -0.064 0.000 1.030 17 S CA 3.136 61.310 58.200 -0.043 0.000 0.999 17 S CB -0.298 62.888 63.200 -0.023 0.000 0.844 17 S HN -0.028 8.189 8.310 -0.028 0.076 0.459 18 K N 1.737 122.094 120.400 -0.071 0.000 2.147 18 K HA -0.260 4.139 4.320 -0.051 -0.109 0.205 18 K C 2.362 178.883 176.600 -0.133 0.000 1.049 18 K CA 2.596 58.837 56.287 -0.076 0.000 0.936 18 K CB -0.150 32.311 32.500 -0.065 0.000 0.722 18 K HN -0.342 7.872 8.250 -0.060 0.000 0.446 19 L N -1.251 119.827 121.223 -0.242 0.000 2.027 19 L HA -0.384 3.722 4.340 -0.391 0.000 0.206 19 L C 1.208 177.770 176.870 -0.514 0.000 1.074 19 L CA 3.462 58.003 54.840 -0.500 0.000 0.745 19 L CB -0.028 41.545 42.059 -0.810 0.000 0.898 19 L HN -0.256 7.745 8.230 -0.213 0.101 0.433 20 A N -1.760 120.921 122.820 -0.230 0.000 1.917 20 A HA -0.387 4.359 4.320 0.709 0.000 0.219 20 A C 2.065 179.774 177.584 0.208 0.000 1.182 20 A CA 3.218 55.373 52.037 0.197 0.000 0.633 20 A CB -0.711 18.361 19.000 0.121 0.000 0.819 20 A HN 0.324 8.274 8.150 -0.209 0.075 0.448 21 E N -3.297 116.933 120.200 0.051 0.000 2.285 21 E HA -0.204 4.170 4.350 0.039 0.000 0.194 21 E C 1.145 177.794 176.600 0.082 0.000 0.997 21 E CA 2.105 58.532 56.400 0.045 0.000 0.845 21 E CB -0.132 29.572 29.700 0.007 0.000 0.782 21 E HN -0.373 7.967 8.360 -0.013 0.011 0.491 22 I N -1.360 119.253 120.570 0.072 0.000 2.852 22 I HA -0.056 4.156 4.170 0.070 0.000 0.264 22 I C 0.823 177.059 176.117 0.199 0.000 1.179 22 I CA 0.466 61.815 61.300 0.081 0.000 1.480 22 I CB 0.492 38.495 38.000 0.006 0.000 1.111 22 I HN -0.366 7.701 8.210 0.012 0.151 0.441 23 W N -2.530 118.766 121.300 -0.005 0.000 2.777 23 W HA 0.324 4.986 4.660 0.004 0.000 0.260 23 W C 0.249 176.764 176.519 -0.007 0.000 1.194 23 W CA -2.184 55.161 57.345 0.000 0.000 1.447 23 W CB 0.525 29.991 29.460 0.009 0.000 1.009 23 W HN 0.185 8.629 8.180 0.441 0.000 0.613 24 E N 2.186 122.584 120.200 0.331 0.000 3.996 24 E HA -0.615 3.844 4.350 0.044 -0.083 0.219 24 E C 0.205 176.567 176.600 -0.397 0.000 1.257 24 E CA 3.456 59.841 56.400 -0.026 0.000 2.137 24 E CB -1.966 27.726 29.700 -0.014 0.000 1.853 24 E HN -0.167 8.639 8.360 0.744 0.000 0.288 25 R N -1.597 118.727 120.500 -0.294 0.000 2.404 25 R HA 0.036 4.129 4.340 -0.411 0.000 0.237 25 R C 0.099 176.213 176.300 -0.311 0.000 0.907 25 R CA -0.616 55.294 56.100 -0.317 0.000 1.063 25 R CB 1.257 31.460 30.300 -0.160 0.000 1.134 25 R HN -0.031 8.126 8.270 -0.149 0.023 0.529 26 V N -2.457 117.330 119.914 -0.212 0.000 2.070 26 V HA -0.388 3.834 4.120 0.112 -0.036 0.100 26 V C -0.782 175.307 176.094 -0.009 0.000 0.533 26 V CA 2.113 64.394 62.300 -0.032 0.000 1.406 26 V CB 0.016 31.814 31.823 -0.041 0.000 1.610 26 V HN 0.257 8.148 8.190 -0.165 0.200 0.921 27 L N -4.894 116.308 121.223 -0.036 0.000 2.463 27 L HA 0.283 4.624 4.340 0.003 0.000 0.208 27 L C 0.493 177.356 176.870 -0.011 0.000 1.082 27 L CA 0.991 55.823 54.840 -0.013 0.000 0.997 27 L CB 0.117 42.167 42.059 -0.016 0.000 1.953 27 L HN -0.310 7.774 8.230 -0.068 0.105 0.499 28 G N -1.467 107.318 108.800 -0.025 0.000 3.062 28 G HA2 0.102 4.056 3.960 -0.010 0.000 0.228 28 G HA3 0.102 4.048 3.960 -0.022 0.000 0.228 28 G C -0.134 174.751 174.900 -0.025 0.000 1.094 28 G CA -0.829 44.259 45.100 -0.020 0.000 0.782 28 G HN 0.003 8.268 8.290 -0.042 0.000 0.541 29 V N -1.028 118.864 119.914 -0.036 0.000 5.881 29 V HA -0.473 3.753 4.120 -0.054 -0.138 0.192 29 V C -1.366 174.708 176.094 -0.032 0.000 0.719 29 V CA 0.786 63.067 62.300 -0.032 0.000 0.660 29 V CB -2.876 28.948 31.823 0.001 0.000 0.675 29 V HN -0.096 8.016 8.190 -0.046 0.050 0.401 30 S N 1.660 117.326 115.700 -0.057 0.000 2.753 30 S HA 0.104 4.554 4.470 -0.032 0.000 0.147 30 S C -1.344 173.208 174.600 -0.081 0.000 0.980 30 S CA -0.512 57.659 58.200 -0.049 0.000 1.044 30 S CB 1.621 64.801 63.200 -0.032 0.000 1.715 30 S HN 0.720 9.377 8.310 -0.085 -0.398 0.515 31 G N -0.728 108.003 108.800 -0.115 0.000 2.803 31 G HA2 0.081 3.945 3.960 -0.160 0.000 0.212 31 G HA3 0.081 3.923 3.960 -0.260 -0.038 0.212 31 G C -1.037 173.743 174.900 -0.200 0.000 1.407 31 G CA 0.050 45.036 45.100 -0.189 0.000 0.624 31 G HN -0.428 7.932 8.290 -0.102 -0.131 1.024 32 I N 4.112 124.569 120.570 -0.187 0.000 3.192 32 I HA -0.430 3.661 4.170 -0.233 -0.061 0.314 32 I C 0.393 176.466 176.117 -0.075 0.000 1.243 32 I CA 0.466 61.661 61.300 -0.175 0.000 1.404 32 I CB -2.494 35.407 38.000 -0.165 0.000 1.374 32 I HN 0.207 8.805 8.210 -0.180 -0.496 0.522 33 G N 5.060 113.829 108.800 -0.052 0.000 3.259 33 G HA2 0.404 4.508 3.960 0.240 0.000 0.178 33 G HA3 0.404 4.401 3.960 0.062 0.000 0.178 33 G C -0.410 174.626 174.900 0.226 0.000 1.129 33 G CA -0.985 44.185 45.100 0.116 0.000 0.816 33 G HN -0.010 8.097 8.290 -0.133 0.103 0.634 34 I N -2.676 118.001 120.570 0.178 0.000 3.620 34 I HA 0.040 4.393 4.170 0.304 0.000 0.305 34 I C -1.489 174.689 176.117 0.102 0.000 1.243 34 I CA 0.474 61.878 61.300 0.173 0.000 1.196 34 I CB -1.409 36.639 38.000 0.080 0.000 1.004 34 I HN 0.345 8.623 8.210 0.113 0.000 0.487 35 L N -8.260 112.991 121.223 0.046 0.000 3.188 35 L HA 0.541 5.075 4.340 0.007 -0.190 0.353 35 L C -1.342 175.469 176.870 -0.099 0.000 1.308 35 L CA -1.451 53.385 54.840 -0.007 0.000 0.822 35 L CB -0.114 41.954 42.059 0.016 0.000 1.228 35 L HN -0.762 7.347 8.230 0.034 0.141 0.583 36 D N 0.480 120.799 120.400 -0.135 0.000 3.396 36 D HA -0.455 4.053 4.640 -0.221 0.000 0.196 36 D C -1.500 174.583 176.300 -0.361 0.000 1.347 36 D CA 2.566 56.436 54.000 -0.218 0.000 1.106 36 D CB 0.023 40.718 40.800 -0.177 0.000 0.619 36 D HN -0.434 7.943 8.370 -0.096 -0.064 0.728 37 N N 1.287 119.702 118.700 -0.476 0.000 2.599 37 N HA 0.195 4.224 4.740 -1.185 0.000 0.309 37 N C -0.115 174.729 175.510 -1.110 0.000 1.743 37 N CA -1.200 51.316 53.050 -0.890 0.000 0.918 37 N CB -0.800 37.343 38.487 -0.574 0.000 1.339 37 N HN 0.073 8.248 8.380 -0.341 0.000 0.493 38 F N -2.735 117.014 119.950 -0.334 0.000 2.470 38 F HA -0.514 3.522 4.527 -0.819 0.000 0.215 38 F C -0.209 175.087 175.800 -0.840 0.000 1.440 38 F CA 2.796 60.357 58.000 -0.733 0.000 1.990 38 F CB -1.771 36.833 39.000 -0.659 0.000 0.460 38 F HN -0.628 7.220 8.300 -0.658 0.057 0.253 39 F N -2.467 117.648 119.950 0.276 0.000 2.566 39 F HA 0.248 4.834 4.527 0.098 0.000 0.352 39 F C -1.510 174.371 175.800 0.136 0.000 1.534 39 F CA -1.273 56.814 58.000 0.145 0.000 1.097 39 F CB 0.160 39.228 39.000 0.115 0.000 1.488 39 F HN -0.196 8.276 8.300 0.285 0.000 0.562 40 Q N -1.614 118.288 119.800 0.170 0.000 3.316 40 Q HA 0.254 4.800 4.340 0.343 0.000 0.295 40 Q C -1.662 174.354 176.000 0.027 0.000 0.805 40 Q CA -0.373 55.515 55.803 0.141 0.000 0.914 40 Q CB 0.829 29.514 28.738 -0.089 0.000 1.514 40 Q HN -0.198 8.080 8.270 0.013 0.000 0.387 41 I N 0.217 120.830 120.570 0.072 0.000 3.939 41 I HA 0.220 4.254 4.170 -0.226 0.000 0.313 41 I C -1.047 174.882 176.117 -0.314 0.000 1.274 41 I CA -0.765 60.462 61.300 -0.121 0.000 1.301 41 I CB 1.471 39.463 38.000 -0.013 0.000 1.105 41 I HN -0.139 8.158 8.210 0.145 0.000 0.427 42 G N -2.537 106.233 108.800 -0.050 0.000 5.253 42 G HA2 0.252 3.976 3.960 -0.392 0.000 0.238 42 G HA3 0.252 4.349 3.960 0.149 -0.047 0.238 42 G C -1.458 173.440 174.900 -0.004 0.000 0.867 42 G CA -0.198 44.845 45.100 -0.096 0.000 0.717 42 G HN -0.108 8.258 8.290 0.126 0.000 0.405 43 G N -0.039 108.644 108.800 -0.195 0.000 3.403 43 G HA2 0.339 4.255 3.960 -0.186 0.000 0.156 43 G HA3 0.339 4.465 3.960 -0.051 -0.197 0.156 43 G C -0.825 173.668 174.900 -0.678 0.000 1.210 43 G CA 0.920 45.869 45.100 -0.251 0.000 1.452 43 G HN -0.693 7.452 8.290 -0.242 0.000 0.720 44 H N -0.854 118.195 119.070 -0.036 0.000 5.221 44 H HA -0.571 4.049 4.556 -0.047 -0.093 0.062 44 H C -0.252 175.053 175.328 -0.038 0.000 0.536 44 H CA 3.175 59.203 56.048 -0.033 0.000 1.025 44 H CB -2.129 27.633 29.762 0.000 0.000 0.517 44 H HN -0.057 8.181 8.280 -0.071 0.000 0.752 45 S N 0.693 116.309 115.700 -0.141 0.000 2.431 45 S HA -0.006 4.475 4.470 0.018 0.000 0.210 45 S C 1.551 176.102 174.600 -0.083 0.000 1.013 45 S CA 1.836 60.008 58.200 -0.047 0.000 0.920 45 S CB 1.161 64.353 63.200 -0.013 0.000 0.882 45 S HN 0.251 8.133 8.310 -0.552 0.097 0.567 46 L N -5.364 115.785 121.223 -0.123 0.000 2.529 46 L HA 0.302 4.611 4.340 -0.052 0.000 0.223 46 L C -0.610 176.224 176.870 -0.060 0.000 1.113 46 L CA 0.014 54.809 54.840 -0.075 0.000 0.861 46 L CB 0.568 42.590 42.059 -0.062 0.000 1.012 46 L HN -0.352 7.764 8.230 -0.191 0.000 0.461 47 K N -2.903 117.436 120.400 -0.102 0.000 3.689 47 K HA -0.431 3.946 4.320 -0.074 -0.102 0.276 47 K C -0.862 175.860 176.600 0.204 0.000 0.932 47 K CA 0.595 56.855 56.287 -0.045 0.000 0.758 47 K CB -2.664 29.731 32.500 -0.174 0.000 1.500 47 K HN -0.295 7.787 8.250 -0.184 0.057 0.448 48 A N -3.894 119.036 122.820 0.182 0.000 2.465 48 A HA 0.005 4.462 4.320 0.229 0.000 0.183 48 A C -0.082 177.541 177.584 0.066 0.000 2.089 48 A CA 1.015 53.146 52.037 0.157 0.000 1.171 48 A CB 0.091 19.141 19.000 0.083 0.000 1.039 48 A HN -0.057 8.137 8.150 0.072 0.000 0.429 49 M N -0.036 119.583 119.600 0.032 0.000 2.106 49 M HA -0.418 4.076 4.480 0.023 0.000 0.259 49 M C 1.878 178.276 176.300 0.163 0.000 1.068 49 M CA 3.737 59.055 55.300 0.030 0.000 1.100 49 M CB -0.623 31.926 32.600 -0.085 0.000 1.351 49 M HN -0.188 8.096 8.290 -0.010 0.000 0.404 50 A N -1.551 121.402 122.820 0.222 0.000 1.970 50 A HA -0.217 4.500 4.320 0.662 0.000 0.216 50 A C 1.836 179.506 177.584 0.144 0.000 1.170 50 A CA 2.760 55.020 52.037 0.372 0.000 0.645 50 A CB -0.751 18.508 19.000 0.432 0.000 0.816 50 A HN 0.276 8.433 8.150 0.174 0.097 0.447 51 V N -2.083 117.831 119.914 -0.000 0.000 2.594 51 V HA -0.433 3.605 4.120 -0.136 0.000 0.253 51 V C 1.056 177.165 176.094 0.024 0.000 1.069 51 V CA 3.893 66.136 62.300 -0.095 0.000 1.082 51 V CB -0.773 30.918 31.823 -0.221 0.000 0.680 51 V HN 0.194 8.298 8.190 0.011 0.093 0.469 52 A N -2.736 120.113 122.820 0.047 0.000 2.140 52 A HA 0.102 4.450 4.320 0.047 0.000 0.209 52 A C 0.537 178.190 177.584 0.115 0.000 1.181 52 A CA 1.039 53.100 52.037 0.040 0.000 0.824 52 A CB 0.021 18.993 19.000 -0.047 0.000 0.879 52 A HN -0.332 7.710 8.150 0.061 0.145 0.480 53 A N -0.843 122.072 122.820 0.160 0.000 1.911 53 A HA -0.050 4.358 4.320 0.148 0.000 0.212 53 A C 1.138 178.760 177.584 0.063 0.000 1.189 53 A CA 2.742 54.883 52.037 0.173 0.000 0.639 53 A CB 0.956 20.197 19.000 0.402 0.000 0.839 53 A HN -0.112 8.027 8.150 0.183 0.121 0.449 54 Q N -5.022 114.808 119.800 0.050 0.000 2.532 54 Q HA 0.088 4.423 4.340 -0.008 0.000 0.247 54 Q C 2.132 178.213 176.000 0.136 0.000 0.872 54 Q CA 1.471 57.290 55.803 0.028 0.000 0.963 54 Q CB 1.036 29.739 28.738 -0.058 0.000 1.159 54 Q HN -0.114 8.109 8.270 0.099 0.106 0.598 55 V N 1.427 121.412 119.914 0.118 0.000 2.244 55 V HA -0.433 3.821 4.120 0.224 0.000 0.244 55 V C 1.929 178.093 176.094 0.117 0.000 1.042 55 V CA 4.420 66.796 62.300 0.127 0.000 1.006 55 V CB -0.673 31.163 31.823 0.021 0.000 0.641 55 V HN -0.298 7.942 8.190 0.082 0.000 0.446 56 H N -1.501 117.578 119.070 0.015 0.000 2.460 56 H HA -0.291 4.266 4.556 0.001 0.000 0.297 56 H C -0.110 175.218 175.328 0.000 0.000 1.103 56 H CA 3.008 59.059 56.048 0.005 0.000 1.292 56 H CB 0.397 30.162 29.762 0.005 0.000 1.376 56 H HN 0.001 8.292 8.280 0.200 0.109 0.531 57 R N -5.576 114.926 120.500 0.004 0.000 2.531 57 R HA 0.092 4.347 4.340 -0.141 0.000 0.316 57 R C -0.496 175.754 176.300 -0.082 0.000 0.955 57 R CA 0.154 56.217 56.100 -0.063 0.000 1.120 57 R CB 0.363 30.664 30.300 0.002 0.000 1.361 57 R HN -0.552 7.715 8.270 0.073 0.046 0.534 58 E N -2.875 117.278 120.200 -0.078 0.000 2.555 58 E HA 0.059 4.281 4.350 -0.213 0.000 0.209 58 E C -0.360 176.033 176.600 -0.345 0.000 0.847 58 E CA 0.860 57.139 56.400 -0.200 0.000 1.438 58 E CB 2.946 32.531 29.700 -0.191 0.000 1.420 58 E HN -0.355 7.884 8.360 -0.016 0.111 0.755 59 Y N -2.924 117.341 120.300 -0.057 0.000 2.441 59 Y HA 0.149 4.672 4.550 -0.046 0.000 0.266 59 Y C 1.123 176.994 175.900 -0.048 0.000 1.093 59 Y CA 1.201 59.272 58.100 -0.049 0.000 1.246 59 Y CB 2.712 41.144 38.460 -0.046 0.000 1.262 59 Y HN -0.076 8.135 8.280 0.068 0.110 0.518 60 Q N 0.584 120.426 119.800 0.070 0.000 2.364 60 Q HA -0.195 4.167 4.340 0.036 0.000 0.207 60 Q C 1.454 177.439 176.000 -0.024 0.000 0.970 60 Q CA 2.260 58.071 55.803 0.013 0.000 0.888 60 Q CB -0.579 28.142 28.738 -0.028 0.000 0.951 60 Q HN 0.326 8.525 8.270 0.061 0.108 0.469 61 V N -2.372 117.513 119.914 -0.049 0.000 2.515 61 V HA -0.288 3.792 4.120 -0.066 0.000 0.250 61 V C 0.604 176.676 176.094 -0.037 0.000 1.058 61 V CA 2.319 64.580 62.300 -0.064 0.000 1.064 61 V CB -0.011 31.753 31.823 -0.099 0.000 0.675 61 V HN 0.097 8.206 8.190 -0.058 0.047 0.461 62 E N -1.077 119.118 120.200 -0.009 0.000 3.161 62 E HA 0.098 4.449 4.350 0.002 0.000 0.197 62 E C -0.814 175.818 176.600 0.053 0.000 1.204 62 E CA 0.129 56.539 56.400 0.017 0.000 1.180 62 E CB 2.370 32.080 29.700 0.015 0.000 2.346 62 E HN -0.508 7.694 8.360 0.005 0.161 0.537 63 L N -5.449 115.843 121.223 0.116 0.000 2.436 63 L HA 0.532 4.908 4.340 0.059 0.000 0.268 63 L C -2.535 174.404 176.870 0.115 0.000 0.974 63 L CA -2.724 52.173 54.840 0.097 0.000 0.826 63 L CB 1.681 43.785 42.059 0.076 0.000 1.291 63 L HN -0.773 7.567 8.230 0.183 0.000 0.406 64 P HA 0.255 4.659 4.420 -0.025 0.000 0.291 64 P C -0.459 176.804 177.300 -0.062 0.000 1.340 64 P CA -0.808 62.280 63.100 -0.019 0.000 0.799 64 P CB 0.532 32.218 31.700 -0.025 0.000 0.917 65 L N -0.147 120.982 121.223 -0.157 0.000 2.179 65 L HA -0.056 4.248 4.340 -0.061 0.000 0.208 65 L C -0.280 176.576 176.870 -0.023 0.000 1.096 65 L CA 0.937 55.708 54.840 -0.115 0.000 0.779 65 L CB 0.692 42.621 42.059 -0.216 0.000 0.922 65 L HN 0.066 8.123 8.230 -0.288 0.000 0.443 66 K N -2.653 117.727 120.400 -0.033 0.000 1.909 66 K HA -0.270 4.046 4.320 -0.007 0.000 0.242 66 K C -0.856 175.887 176.600 0.239 0.000 1.617 66 K CA 0.861 57.221 56.287 0.122 0.000 0.522 66 K CB -0.593 32.081 32.500 0.290 0.000 0.770 66 K HN -0.353 7.823 8.250 -0.123 0.000 0.792 67 V N -5.684 114.448 119.914 0.363 0.000 3.525 67 V HA -0.306 4.074 4.120 0.217 -0.130 0.200 67 V C -1.421 174.815 176.094 0.236 0.000 0.451 67 V CA 1.560 64.004 62.300 0.239 0.000 1.037 67 V CB -0.843 31.067 31.823 0.145 0.000 1.164 67 V HN 0.106 8.601 8.190 0.507 0.000 1.195 68 L N -8.674 112.759 121.223 0.349 0.000 3.293 68 L HA 0.389 4.879 4.340 0.250 0.000 0.345 68 L C -1.972 175.129 176.870 0.386 0.000 1.311 68 L CA -0.895 54.129 54.840 0.306 0.000 0.846 68 L CB 0.008 42.224 42.059 0.263 0.000 1.293 68 L HN -1.031 7.480 8.230 0.557 0.054 0.601 69 F N -3.305 116.682 119.950 0.063 0.000 2.229 69 F HA 0.324 4.951 4.527 0.011 -0.093 0.319 69 F C -1.636 174.127 175.800 -0.061 0.000 0.865 69 F CA 0.694 58.700 58.000 0.009 0.000 1.087 69 F CB 0.550 39.560 39.000 0.018 0.000 1.159 69 F HN -0.385 8.193 8.300 0.199 -0.158 0.669 70 A N 0.980 122.988 122.820 -1.352 0.000 2.840 70 A HA 0.126 3.861 4.320 -0.975 0.000 0.269 70 A C -1.305 175.916 177.584 -0.605 0.000 1.439 70 A CA 0.168 51.461 52.037 -1.241 0.000 1.083 70 A CB -2.166 15.652 19.000 -1.971 0.000 1.019 70 A HN 0.009 7.211 8.150 -1.579 0.000 0.607 71 Q N -2.031 117.586 119.800 -0.306 0.000 2.320 71 Q HA 0.338 4.573 4.340 -0.174 0.000 0.272 71 Q C -2.726 173.287 176.000 0.022 0.000 1.023 71 Q CA -2.093 53.627 55.803 -0.138 0.000 0.855 71 Q CB 1.514 30.187 28.738 -0.108 0.000 1.367 71 Q HN -0.669 7.339 8.270 -0.247 0.113 0.406 72 P HA 0.209 4.756 4.420 0.212 0.000 0.218 72 P C -0.597 176.819 177.300 0.195 0.000 1.151 72 P CA 0.887 64.065 63.100 0.130 0.000 0.850 72 P CB 1.111 32.849 31.700 0.064 0.000 0.801 73 T N -4.874 109.789 114.554 0.183 0.000 5.326 73 T HA 0.015 4.902 4.350 0.895 0.000 0.316 73 T C -1.888 172.893 174.700 0.135 0.000 0.909 73 T CA -0.151 62.182 62.100 0.387 0.000 0.520 73 T CB -0.775 68.203 68.868 0.184 0.000 0.562 73 T HN -0.395 7.888 8.240 0.072 0.000 0.254 74 I N 0.209 120.688 120.570 -0.151 0.000 2.957 74 I HA 0.377 4.390 4.170 -0.262 0.000 0.310 74 I C -0.060 175.670 176.117 -0.646 0.000 1.063 74 I CA -2.402 58.709 61.300 -0.315 0.000 1.033 74 I CB 3.464 41.362 38.000 -0.170 0.000 1.230 74 I HN -0.564 7.580 8.210 -0.110 0.000 0.447 75 K N 0.654 120.732 120.400 -0.538 0.000 2.630 75 K HA -0.123 3.794 4.320 -0.671 0.000 0.204 75 K C 0.305 176.758 176.600 -0.245 0.000 1.024 75 K CA 1.064 57.077 56.287 -0.457 0.000 1.157 75 K CB -1.281 31.053 32.500 -0.277 0.000 0.899 75 K HN 0.466 8.489 8.250 -0.379 0.000 0.501 76 A N 0.703 123.387 122.820 -0.225 0.000 2.067 76 A HA -0.112 4.159 4.320 -0.082 0.000 0.219 76 A C 1.286 178.818 177.584 -0.086 0.000 1.158 76 A CA 2.455 54.416 52.037 -0.127 0.000 0.661 76 A CB -0.946 17.972 19.000 -0.137 0.000 0.801 76 A HN 0.327 8.118 8.150 -0.288 0.187 0.452 77 L N -4.679 116.471 121.223 -0.121 0.000 2.131 77 L HA -0.205 4.100 4.340 -0.058 0.000 0.210 77 L C 1.439 178.333 176.870 0.040 0.000 1.092 77 L CA 2.317 57.134 54.840 -0.037 0.000 0.759 77 L CB -2.647 39.412 42.059 0.000 0.000 0.903 77 L HN -0.787 7.292 8.230 -0.198 0.033 0.435 78 A N -1.058 121.759 122.820 -0.004 0.000 1.935 78 A HA -0.227 4.118 4.320 0.042 0.000 0.214 78 A C 1.835 179.434 177.584 0.024 0.000 1.178 78 A CA 2.209 54.256 52.037 0.016 0.000 0.640 78 A CB -0.109 18.885 19.000 -0.009 0.000 0.825 78 A HN -0.414 7.573 8.150 -0.065 0.125 0.447 79 Q N -2.871 116.936 119.800 0.012 0.000 2.482 79 Q HA -0.188 4.156 4.340 0.006 0.000 0.209 79 Q C 0.265 176.309 176.000 0.074 0.000 0.961 79 Q CA 1.577 57.392 55.803 0.020 0.000 0.945 79 Q CB -0.008 28.729 28.738 -0.003 0.000 1.012 79 Q HN -0.482 7.703 8.270 -0.016 0.075 0.515 80 Y N -2.524 117.747 120.300 -0.049 0.000 2.447 80 Y HA 0.050 4.578 4.550 -0.036 0.000 0.286 80 Y C 0.352 176.255 175.900 0.005 0.000 1.153 80 Y CA 2.609 60.686 58.100 -0.039 0.000 1.241 80 Y CB 2.245 40.650 38.460 -0.091 0.000 1.284 80 Y HN -0.529 7.651 8.280 0.151 0.191 0.520 81 V N -2.854 117.136 119.914 0.126 0.000 3.217 81 V HA -0.135 3.983 4.120 -0.003 0.000 0.264 81 V C 0.405 176.504 176.094 0.009 0.000 1.135 81 V CA 1.261 63.604 62.300 0.072 0.000 1.142 81 V CB -0.024 31.909 31.823 0.183 0.000 0.754 81 V HN -0.578 7.742 8.190 0.216 0.000 0.484 82 A N -2.976 119.846 122.820 0.003 0.000 2.594 82 A HA 0.367 4.680 4.320 -0.011 0.000 0.287 82 A C -0.524 177.043 177.584 -0.029 0.000 1.227 82 A CA 0.751 52.782 52.037 -0.009 0.000 0.952 82 A CB -0.103 18.900 19.000 0.006 0.000 1.161 82 A HN -0.169 7.952 8.150 0.021 0.041 0.524 83 T N -0.656 113.862 114.554 -0.060 0.000 3.105 83 T HA 0.105 4.427 4.350 -0.047 0.000 0.257 83 T C 0.949 175.582 174.700 -0.112 0.000 0.949 83 T CA 1.131 63.190 62.100 -0.068 0.000 0.959 83 T CB 1.749 70.588 68.868 -0.048 0.000 1.205 83 T HN -0.530 7.483 8.240 -0.085 0.177 0.496 84 R N 0.205 120.581 120.500 -0.207 0.000 2.427 84 R HA 0.286 4.525 4.340 -0.169 0.000 0.262 84 R C -0.881 175.306 176.300 -0.189 0.000 0.943 84 R CA -1.027 54.922 56.100 -0.252 0.000 1.081 84 R CB 0.504 30.505 30.300 -0.499 0.000 1.166 84 R HN 0.374 8.379 8.270 -0.249 0.116 0.534 85 S N 0.000 115.625 115.700 -0.125 0.000 2.498 85 S HA 0.000 4.434 4.470 -0.060 0.000 0.327 85 S CA 0.000 58.159 58.200 -0.069 0.000 1.107 85 S CB 0.000 63.170 63.200 -0.049 0.000 0.593 85 S HN 0.000 8.230 8.310 -0.115 0.011 0.517