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 2eli_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGPD TDDPRSKHKF KIHTYGSPTF CDHCGSLLYG LIHQGMKCDT DATA SEQUENCE CDMNVHKQCV INVPSLCGMD HTEKRGRIYL KAEVA 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 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.900 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 2 S N -0.278 115.421 115.700 -0.001 0.000 3.682 2 S HA -0.183 4.286 4.470 -0.001 0.000 0.354 2 S C -1.398 173.201 174.600 -0.001 0.000 1.034 2 S CA 0.461 58.660 58.200 -0.001 0.000 1.084 2 S CB -0.106 63.094 63.200 -0.001 0.000 0.903 2 S HN -0.006 8.304 8.310 -0.001 0.000 0.470 3 S N 0.227 115.927 115.700 -0.001 0.000 2.540 3 S HA 0.222 4.691 4.470 -0.001 0.000 0.275 3 S C -0.892 173.707 174.600 -0.001 0.000 1.123 3 S CA -0.002 58.197 58.200 -0.001 0.000 0.907 3 S CB 1.719 64.918 63.200 -0.001 0.000 1.081 3 S HN -0.280 8.023 8.310 -0.001 0.007 0.476 4 G N 2.016 110.815 108.800 -0.001 0.000 2.932 4 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.180 4 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.180 4 G C -0.669 174.230 174.900 -0.001 0.000 1.072 4 G CA -0.437 44.662 45.100 -0.001 0.000 0.997 4 G HN -0.103 8.186 8.290 -0.001 0.000 0.541 5 S N 0.893 116.592 115.700 -0.001 0.000 2.667 5 S HA 0.519 4.989 4.470 -0.001 0.000 0.304 5 S C -0.938 173.661 174.600 -0.001 0.000 1.135 5 S CA -0.759 57.441 58.200 -0.001 0.000 1.125 5 S CB 0.416 63.615 63.200 -0.001 0.000 0.996 5 S HN -0.148 8.161 8.310 -0.001 0.000 0.474 6 S N 3.092 118.791 115.700 -0.001 0.000 2.597 6 S HA 0.242 4.711 4.470 -0.001 0.000 0.274 6 S C -0.720 173.879 174.600 -0.002 0.000 1.132 6 S CA -0.082 58.117 58.200 -0.001 0.000 0.835 6 S CB 1.015 64.214 63.200 -0.001 0.000 1.092 6 S HN 0.108 8.417 8.310 -0.001 0.000 0.457 7 G N -1.117 107.681 108.800 -0.002 0.000 2.277 7 G HA2 0.531 4.490 3.960 -0.002 0.000 0.272 7 G HA3 0.531 4.490 3.960 -0.002 0.000 0.272 7 G C -1.400 173.499 174.900 -0.002 0.000 1.692 7 G CA 0.012 45.111 45.100 -0.002 0.000 0.926 7 G HN 1.290 9.579 8.290 -0.002 0.000 0.720 8 G N 1.313 110.111 108.800 -0.002 0.000 3.487 8 G HA2 0.385 4.343 3.960 -0.003 0.000 0.235 8 G HA3 0.385 4.344 3.960 -0.002 0.000 0.235 8 G C -2.082 172.816 174.900 -0.003 0.000 3.868 8 G CA 0.140 45.239 45.100 -0.002 0.000 0.522 8 G HN 0.608 8.897 8.290 -0.003 0.000 0.295 9 P HA 0.461 4.879 4.420 -0.003 0.000 0.271 9 P C -1.396 175.902 177.300 -0.004 0.000 1.216 9 P CA 0.416 63.514 63.100 -0.004 0.000 0.776 9 P CB 1.629 33.327 31.700 -0.005 0.000 0.881 10 D N 1.623 122.021 120.400 -0.004 0.000 2.803 10 D HA 0.241 4.879 4.640 -0.005 0.000 0.218 10 D C -1.404 174.893 176.300 -0.004 0.000 1.245 10 D CA 0.128 54.125 54.000 -0.004 0.000 0.821 10 D CB 2.063 42.862 40.800 -0.003 0.000 1.626 10 D HN 0.289 8.656 8.370 -0.004 0.000 0.487 11 T N 0.987 115.538 114.554 -0.005 0.000 2.775 11 T HA 0.083 4.430 4.350 -0.004 0.000 0.320 11 T C -1.149 173.547 174.700 -0.007 0.000 1.597 11 T CA -0.569 61.528 62.100 -0.006 0.000 1.022 11 T CB 1.069 69.933 68.868 -0.007 0.000 1.485 11 T HN -0.202 8.035 8.240 -0.006 0.000 0.494 12 D N 2.330 122.726 120.400 -0.006 0.000 2.349 12 D HA -0.009 4.627 4.640 -0.006 0.000 0.239 12 D C -0.567 175.726 176.300 -0.013 0.000 1.315 12 D CA 0.159 54.154 54.000 -0.007 0.000 0.937 12 D CB 0.295 41.093 40.800 -0.005 0.000 1.133 12 D HN -0.076 8.291 8.370 -0.005 0.000 0.489 13 D N -2.091 118.299 120.400 -0.016 0.000 2.477 13 D HA 0.246 4.871 4.640 -0.025 0.000 0.239 13 D C -0.490 175.790 176.300 -0.033 0.000 1.102 13 D CA -2.065 51.920 54.000 -0.025 0.000 0.901 13 D CB 0.045 40.828 40.800 -0.028 0.000 1.026 13 D HN 0.208 8.570 8.370 -0.013 0.000 0.515 14 P HA -0.068 4.333 4.420 -0.033 0.000 0.226 14 P C 0.197 177.465 177.300 -0.055 0.000 1.153 14 P CA 1.243 64.321 63.100 -0.037 0.000 0.777 14 P CB 0.300 31.983 31.700 -0.029 0.000 0.794 15 R N -2.990 117.475 120.500 -0.058 0.000 2.062 15 R HA -0.212 4.084 4.340 -0.073 0.000 0.229 15 R C 0.919 177.155 176.300 -0.107 0.000 1.128 15 R CA 1.801 57.857 56.100 -0.074 0.000 0.960 15 R CB -0.666 29.597 30.300 -0.062 0.000 0.855 15 R HN 0.189 8.379 8.270 -0.049 0.051 0.432 16 S N -5.107 110.531 115.700 -0.104 0.000 2.399 16 S HA -0.229 4.143 4.470 -0.163 0.000 0.231 16 S C 0.707 175.180 174.600 -0.212 0.000 1.022 16 S CA 1.651 59.764 58.200 -0.144 0.000 0.983 16 S CB 0.078 63.219 63.200 -0.098 0.000 0.803 16 S HN -0.538 7.725 8.310 -0.078 0.000 0.480 17 K N 1.832 122.145 120.400 -0.145 0.000 2.580 17 K HA -0.247 4.021 4.320 -0.087 0.000 0.278 17 K C -0.594 175.856 176.600 -0.250 0.000 0.960 17 K CA 0.754 56.962 56.287 -0.132 0.000 0.988 17 K CB 0.231 32.692 32.500 -0.065 0.000 0.887 17 K HN -0.969 7.199 8.250 -0.102 0.021 0.509 18 H N 0.882 119.819 119.070 -0.221 0.000 2.548 18 H HA 0.017 4.280 4.556 -0.489 0.000 0.331 18 H C 0.188 175.247 175.328 -0.449 0.000 1.093 18 H CA 0.872 56.608 56.048 -0.521 0.000 1.367 18 H CB 0.682 29.850 29.762 -0.991 0.000 1.455 18 H HN 0.010 8.289 8.280 -0.001 0.000 0.519 19 K N 5.377 125.582 120.400 -0.325 0.000 2.827 19 K HA 0.078 4.343 4.320 -0.093 0.000 0.222 19 K C -1.046 175.508 176.600 -0.077 0.000 1.114 19 K CA -0.976 55.219 56.287 -0.154 0.000 1.206 19 K CB -0.066 32.370 32.500 -0.107 0.000 1.035 19 K HN -0.211 7.814 8.250 -0.375 0.000 0.464 20 F N -0.833 119.167 119.950 0.083 0.000 2.608 20 F HA -0.195 4.489 4.527 0.053 -0.124 0.380 20 F C 0.268 176.081 175.800 0.022 0.000 1.083 20 F CA 0.170 58.199 58.000 0.048 0.000 1.266 20 F CB -0.045 38.969 39.000 0.024 0.000 1.076 20 F HN -0.420 7.579 8.300 -0.340 0.097 0.574 21 K N 4.213 124.746 120.400 0.222 0.000 2.426 21 K HA 0.253 4.620 4.320 0.079 0.000 0.254 21 K C -1.316 175.340 176.600 0.094 0.000 0.936 21 K CA -1.982 54.366 56.287 0.101 0.000 0.801 21 K CB 3.096 35.617 32.500 0.034 0.000 1.139 21 K HN 0.174 8.469 8.250 0.269 0.116 0.424 22 I N 7.214 127.810 120.570 0.045 0.000 2.752 22 I HA -0.156 4.236 4.170 0.086 -0.171 0.286 22 I C -1.181 175.016 176.117 0.133 0.000 1.180 22 I CA 0.344 61.668 61.300 0.041 0.000 1.404 22 I CB -0.307 37.616 38.000 -0.128 0.000 1.389 22 I HN 0.505 8.723 8.210 0.013 0.000 0.549 23 H N 8.746 127.841 119.070 0.042 0.000 3.008 23 H HA 0.354 4.939 4.556 0.048 0.000 0.354 23 H C -1.704 173.619 175.328 -0.008 0.000 1.252 23 H CA -1.998 54.042 56.048 -0.013 0.000 1.117 23 H CB 3.567 33.244 29.762 -0.142 0.000 1.857 23 H HN -0.125 8.291 8.280 0.226 0.000 0.547 24 T N -2.094 112.224 114.554 -0.393 0.000 2.934 24 T HA 0.087 4.498 4.350 0.100 0.000 0.283 24 T C -1.454 172.928 174.700 -0.530 0.000 1.005 24 T CA -1.373 60.580 62.100 -0.245 0.000 1.041 24 T CB 1.287 70.073 68.868 -0.138 0.000 1.042 24 T HN -0.013 7.866 8.240 -0.601 0.000 0.505 25 Y N -0.445 119.727 120.300 -0.214 0.000 2.562 25 Y HA 0.159 4.590 4.550 -0.197 0.000 0.343 25 Y C 0.008 175.825 175.900 -0.140 0.000 1.025 25 Y CA -0.654 57.342 58.100 -0.173 0.000 1.082 25 Y CB 2.807 41.188 38.460 -0.132 0.000 1.264 25 Y HN -0.153 8.293 8.280 0.277 0.000 0.478 26 G N 0.311 109.120 108.800 0.016 0.000 2.833 26 G HA2 0.074 4.009 3.960 -0.042 0.000 0.210 26 G HA3 0.074 3.977 3.960 -0.095 0.000 0.210 26 G C -0.909 173.958 174.900 -0.055 0.000 1.139 26 G CA -0.133 44.938 45.100 -0.048 0.000 0.771 26 G HN 0.466 8.768 8.290 0.021 0.000 0.535 27 S N 0.052 115.738 115.700 -0.024 0.000 2.638 27 S HA 0.438 4.872 4.470 -0.060 0.000 0.302 27 S C -2.362 172.201 174.600 -0.061 0.000 1.096 27 S CA -3.247 54.926 58.200 -0.044 0.000 0.953 27 S CB 0.672 63.847 63.200 -0.041 0.000 1.107 27 S HN -0.488 7.842 8.310 0.034 0.000 0.503 28 P HA 0.050 4.322 4.420 -0.247 0.000 0.266 28 P C -1.161 175.955 177.300 -0.306 0.000 1.419 28 P CA -0.321 62.652 63.100 -0.212 0.000 1.112 28 P CB -0.627 30.977 31.700 -0.159 0.000 1.438 29 T N 3.130 117.470 114.554 -0.357 0.000 2.934 29 T HA 0.137 4.440 4.350 -0.078 0.000 0.283 29 T C -1.452 172.932 174.700 -0.527 0.000 1.005 29 T CA -0.543 61.381 62.100 -0.293 0.000 1.041 29 T CB 1.943 70.676 68.868 -0.225 0.000 1.042 29 T HN -0.321 7.706 8.240 -0.354 0.000 0.505 30 F N 0.254 120.131 119.950 -0.122 0.000 2.495 30 F HA 0.173 4.756 4.527 -0.120 -0.128 0.327 30 F C 0.699 176.400 175.800 -0.164 0.000 1.103 30 F CA -1.056 56.875 58.000 -0.114 0.000 0.949 30 F CB 2.101 41.074 39.000 -0.045 0.000 1.142 30 F HN -0.057 8.363 8.300 0.200 0.000 0.457 31 C N 4.614 123.859 119.300 -0.091 0.000 2.745 31 C HA -0.273 4.100 4.460 -0.341 -0.117 0.402 31 C C 1.007 175.982 174.990 -0.025 0.000 1.261 31 C CA 1.264 60.157 59.018 -0.208 0.000 1.908 31 C CB 0.888 28.459 27.740 -0.283 0.000 2.707 31 C HN 0.200 8.279 8.230 -0.087 0.099 0.672 32 D N 2.811 123.191 120.400 -0.033 0.000 2.380 32 D HA 0.041 4.699 4.640 0.030 0.000 0.212 32 D C 0.778 177.106 176.300 0.048 0.000 1.021 32 D CA 1.983 55.996 54.000 0.021 0.000 0.884 32 D CB 1.054 41.870 40.800 0.027 0.000 1.001 32 D HN 0.200 8.513 8.370 -0.094 0.000 0.506 33 H N -1.511 117.540 119.070 -0.032 0.000 2.266 33 H HA -0.166 4.393 4.556 0.005 0.000 0.309 33 H C 1.333 176.675 175.328 0.024 0.000 1.054 33 H CA 3.147 59.193 56.048 -0.004 0.000 1.328 33 H CB 0.927 30.677 29.762 -0.021 0.000 1.407 33 H HN -0.362 7.982 8.280 0.107 0.000 0.508 34 C N -3.208 116.257 119.300 0.274 0.000 2.475 34 C HA 0.124 4.651 4.460 0.112 0.000 0.279 34 C C 0.128 175.188 174.990 0.117 0.000 1.322 34 C CA -0.046 59.088 59.018 0.194 0.000 1.734 34 C CB 1.142 29.036 27.740 0.257 0.000 2.005 34 C HN -0.083 8.372 8.230 0.375 0.000 0.495 35 G N 1.659 110.541 108.800 0.136 0.000 2.545 35 G HA2 -0.361 3.852 3.960 0.120 0.000 0.279 35 G HA3 -0.361 3.640 3.960 0.067 0.000 0.279 35 G C -1.517 173.503 174.900 0.199 0.000 1.131 35 G CA -0.006 45.167 45.100 0.122 0.000 1.100 35 G HN 0.043 8.424 8.290 0.153 0.000 0.525 36 S N 0.378 116.254 115.700 0.294 0.000 2.548 36 S HA 0.136 4.834 4.470 0.380 0.000 0.276 36 S C -0.844 173.953 174.600 0.329 0.000 1.129 36 S CA -1.619 56.796 58.200 0.358 0.000 0.931 36 S CB 2.762 66.136 63.200 0.290 0.000 1.068 36 S HN -0.324 8.197 8.310 0.260 -0.055 0.480 37 L N 5.302 126.710 121.223 0.308 0.000 2.667 37 L HA -0.248 3.614 4.340 -1.006 -0.126 0.296 37 L C -0.512 176.310 176.870 -0.080 0.000 1.252 37 L CA 1.288 55.988 54.840 -0.233 0.000 0.891 37 L CB 0.174 42.163 42.059 -0.115 0.000 1.141 37 L HN 0.654 9.180 8.230 0.493 0.000 0.501 38 L N 6.675 127.702 121.223 -0.327 0.000 2.287 38 L HA 0.217 4.386 4.340 -0.286 0.000 0.280 38 L C -0.793 175.910 176.870 -0.278 0.000 1.055 38 L CA -0.974 53.652 54.840 -0.357 0.000 0.863 38 L CB -1.028 40.683 42.059 -0.580 0.000 1.245 38 L HN 0.292 8.193 8.230 -0.548 0.000 0.432 39 Y N 3.091 123.319 120.300 -0.120 0.000 2.480 39 Y HA 0.139 4.611 4.550 -0.129 0.000 0.323 39 Y C 0.019 175.882 175.900 -0.062 0.000 1.267 39 Y CA -1.516 56.523 58.100 -0.100 0.000 1.336 39 Y CB 0.973 39.389 38.460 -0.073 0.000 1.361 39 Y HN -0.434 7.307 8.280 -0.897 0.000 0.518 40 G N -1.987 106.888 108.800 0.126 0.000 2.402 40 G HA2 -0.205 3.816 3.960 0.102 0.000 0.666 40 G HA3 -0.205 3.757 3.960 0.003 0.000 0.666 40 G C -1.807 173.110 174.900 0.028 0.000 1.402 40 G CA -0.767 44.368 45.100 0.059 0.000 0.920 40 G HN -0.163 8.229 8.290 0.170 0.000 0.651 41 L N -0.186 121.044 121.223 0.011 0.000 2.189 41 L HA 0.242 4.578 4.340 -0.006 0.000 0.199 41 L C -0.286 176.560 176.870 -0.040 0.000 1.074 41 L CA 1.012 55.845 54.840 -0.013 0.000 0.783 41 L CB 0.479 42.526 42.059 -0.020 0.000 0.955 41 L HN -0.019 8.220 8.230 0.015 0.000 0.460 42 I N -2.579 117.944 120.570 -0.079 0.000 2.466 42 I HA 0.098 4.188 4.170 -0.134 0.000 0.289 42 I C -1.156 174.878 176.117 -0.139 0.000 1.026 42 I CA -0.247 60.935 61.300 -0.197 0.000 1.078 42 I CB 1.022 38.794 38.000 -0.380 0.000 1.249 42 I HN -0.624 7.549 8.210 -0.063 0.000 0.429 43 H N 1.707 120.808 119.070 0.052 0.000 2.882 43 H HA -0.310 4.299 4.556 0.088 0.000 0.314 43 H C -0.671 174.685 175.328 0.047 0.000 1.270 43 H CA 0.033 56.118 56.048 0.062 0.000 1.165 43 H CB -2.107 27.682 29.762 0.044 0.000 1.436 43 H HN 0.380 8.714 8.280 0.089 0.000 0.431 44 Q N -2.381 117.512 119.800 0.155 0.000 1.975 44 Q HA -0.343 3.986 4.340 -0.018 0.000 0.205 44 Q C 0.469 176.464 176.000 -0.008 0.000 0.990 44 Q CA 2.491 58.311 55.803 0.027 0.000 0.845 44 Q CB 0.876 29.594 28.738 -0.034 0.000 0.913 44 Q HN 0.001 8.379 8.270 0.179 0.000 0.420 45 G N -6.487 102.359 108.800 0.077 0.000 3.135 45 G HA2 0.655 4.592 3.960 -0.039 0.000 0.278 45 G HA3 0.655 4.515 3.960 -0.167 0.000 0.278 45 G C -2.636 172.348 174.900 0.141 0.000 1.302 45 G CA -1.151 43.950 45.100 0.002 0.000 0.880 45 G HN -0.837 7.631 8.290 0.297 0.000 0.574 46 M N -2.417 117.209 119.600 0.043 0.000 2.530 46 M HA 0.359 5.054 4.480 0.141 -0.130 0.307 46 M C -1.936 174.426 176.300 0.105 0.000 1.161 46 M CA -0.860 54.477 55.300 0.061 0.000 0.903 46 M CB 5.127 37.686 32.600 -0.068 0.000 1.711 46 M HN 0.494 8.731 8.290 -0.087 0.000 0.451 47 K N 1.122 121.653 120.400 0.218 0.000 2.471 47 K HA 0.521 5.208 4.320 0.275 -0.202 0.252 47 K C -0.930 175.892 176.600 0.371 0.000 0.938 47 K CA -1.592 54.861 56.287 0.276 0.000 0.796 47 K CB 3.713 36.323 32.500 0.182 0.000 1.161 47 K HN -0.060 8.315 8.250 0.209 0.000 0.425 48 C N 5.436 125.040 119.300 0.506 0.000 2.705 48 C HA -0.017 4.597 4.460 0.168 -0.053 0.365 48 C C -0.249 174.810 174.990 0.115 0.000 1.353 48 C CA 0.601 59.765 59.018 0.243 0.000 2.339 48 C CB 1.108 28.915 27.740 0.112 0.000 2.576 48 C HN 0.339 8.985 8.230 0.577 -0.070 0.716 49 D N 1.021 121.438 120.400 0.028 0.000 2.389 49 D HA 0.160 4.818 4.640 0.029 0.000 0.206 49 D C 0.197 176.498 176.300 0.000 0.000 1.055 49 D CA 2.389 56.396 54.000 0.012 0.000 0.856 49 D CB 0.748 41.541 40.800 -0.012 0.000 0.957 49 D HN 0.380 8.736 8.370 -0.022 0.000 0.509 50 T N -1.838 112.708 114.554 -0.013 0.000 3.056 50 T HA 0.042 4.382 4.350 -0.017 0.000 0.241 50 T C 0.545 175.251 174.700 0.010 0.000 1.006 50 T CA 1.951 64.038 62.100 -0.020 0.000 1.115 50 T CB 0.781 69.611 68.868 -0.064 0.000 0.939 50 T HN -0.228 7.998 8.240 -0.024 0.000 0.462 51 C N -0.824 118.501 119.300 0.042 0.000 3.038 51 C HA 0.201 4.700 4.460 0.065 0.000 0.279 51 C C -1.080 173.990 174.990 0.133 0.000 1.276 51 C CA -1.460 57.612 59.018 0.090 0.000 1.697 51 C CB 1.732 29.553 27.740 0.134 0.000 2.032 51 C HN -0.632 7.619 8.230 0.035 0.000 0.636 52 D N -0.221 120.258 120.400 0.132 0.000 2.745 52 D HA -0.430 4.473 4.640 0.169 -0.161 0.225 52 D C -1.501 174.915 176.300 0.193 0.000 1.212 52 D CA 1.448 55.541 54.000 0.155 0.000 0.632 52 D CB -1.510 39.356 40.800 0.110 0.000 0.994 52 D HN -0.159 8.210 8.370 0.101 0.061 0.407 53 M N -0.930 118.840 119.600 0.283 0.000 2.080 53 M HA 0.093 4.679 4.480 0.177 0.000 0.350 53 M C -1.367 175.037 176.300 0.173 0.000 1.173 53 M CA -0.299 55.151 55.300 0.251 0.000 1.052 53 M CB 1.843 34.634 32.600 0.318 0.000 1.577 53 M HN -0.627 7.887 8.290 0.366 -0.005 0.455 54 N N 7.328 126.084 118.700 0.093 0.000 2.442 54 N HA 0.555 5.578 4.740 0.074 -0.239 0.265 54 N C -0.874 174.536 175.510 -0.167 0.000 1.138 54 N CA -0.804 52.257 53.050 0.018 0.000 0.956 54 N CB -0.065 38.459 38.487 0.061 0.000 1.067 54 N HN 0.398 8.841 8.380 0.106 0.000 0.474 55 V N -4.236 115.492 119.914 -0.309 0.000 3.087 55 V HA 0.533 4.427 4.120 -0.376 0.000 0.306 55 V C -0.784 175.070 176.094 -0.399 0.000 1.187 55 V CA -2.609 59.450 62.300 -0.402 0.000 0.999 55 V CB 3.502 35.035 31.823 -0.484 0.000 1.049 55 V HN 0.491 8.515 8.190 -0.277 0.000 0.431 56 H N 3.087 122.018 119.070 -0.232 0.000 2.913 56 H HA -0.085 4.343 4.556 -0.213 0.000 0.365 56 H C 0.980 176.181 175.328 -0.211 0.000 1.155 56 H CA 2.284 58.204 56.048 -0.213 0.000 1.417 56 H CB 0.573 30.223 29.762 -0.188 0.000 1.386 56 H HN -0.184 7.876 8.280 -0.367 0.000 0.614 57 K N 2.196 122.586 120.400 -0.017 0.000 2.209 57 K HA -0.406 3.868 4.320 -0.076 0.000 0.204 57 K C 1.059 177.624 176.600 -0.059 0.000 1.048 57 K CA 3.682 59.939 56.287 -0.049 0.000 0.940 57 K CB 0.078 32.565 32.500 -0.021 0.000 0.729 57 K HN 0.791 9.054 8.250 0.022 0.000 0.451 58 Q N -6.299 113.468 119.800 -0.055 0.000 2.408 58 Q HA 0.007 4.309 4.340 -0.063 0.000 0.205 58 Q C 0.073 176.003 176.000 -0.117 0.000 0.919 58 Q CA 1.503 57.261 55.803 -0.075 0.000 0.932 58 Q CB -0.570 28.121 28.738 -0.080 0.000 1.058 58 Q HN 0.104 8.329 8.270 -0.030 0.027 0.517 59 C N -0.389 118.830 119.300 -0.135 0.000 2.533 59 C HA 0.001 4.257 4.460 -0.341 0.000 0.272 59 C C 1.695 176.502 174.990 -0.306 0.000 1.371 59 C CA 1.855 60.714 59.018 -0.265 0.000 1.758 59 C CB -0.152 27.480 27.740 -0.180 0.000 1.972 59 C HN -0.509 7.479 8.230 -0.080 0.194 0.522 60 V N -0.002 119.763 119.914 -0.247 0.000 2.469 60 V HA -0.442 3.474 4.120 -0.339 0.000 0.251 60 V C 0.544 176.613 176.094 -0.042 0.000 1.064 60 V CA 3.517 65.694 62.300 -0.206 0.000 1.066 60 V CB -0.425 31.313 31.823 -0.142 0.000 0.667 60 V HN -0.735 7.327 8.190 -0.213 0.000 0.461 61 I N -4.187 116.348 120.570 -0.059 0.000 2.546 61 I HA -0.261 3.926 4.170 0.028 0.000 0.255 61 I C 0.328 176.426 176.117 -0.031 0.000 1.163 61 I CA 1.227 62.516 61.300 -0.018 0.000 1.457 61 I CB 0.310 38.295 38.000 -0.025 0.000 1.092 61 I HN -0.144 7.992 8.210 -0.092 0.020 0.434 62 N N -1.997 116.628 118.700 -0.124 0.000 2.290 62 N HA -0.075 4.646 4.740 -0.030 0.000 0.179 62 N C 0.417 175.925 175.510 -0.003 0.000 1.016 62 N CA 1.280 54.256 53.050 -0.124 0.000 0.871 62 N CB 1.035 39.299 38.487 -0.372 0.000 0.987 62 N HN -0.625 7.490 8.380 -0.198 0.147 0.431 63 V N 3.084 122.977 119.914 -0.034 0.000 2.720 63 V HA -0.171 4.140 4.120 0.318 0.000 0.307 63 V C -1.502 174.710 176.094 0.195 0.000 1.071 63 V CA -1.522 60.871 62.300 0.154 0.000 1.199 63 V CB -0.589 31.276 31.823 0.070 0.000 0.900 63 V HN -0.174 7.913 8.190 -0.172 0.000 0.494 64 P HA 0.202 4.719 4.420 0.162 0.000 0.270 64 P C 0.764 178.235 177.300 0.285 0.000 1.242 64 P CA -0.269 62.955 63.100 0.206 0.000 0.768 64 P CB 0.582 32.382 31.700 0.165 0.000 0.820 65 S N 2.837 118.671 115.700 0.222 0.000 2.421 65 S HA -0.467 4.200 4.470 0.328 0.000 0.239 65 S C 0.092 174.686 174.600 -0.011 0.000 1.054 65 S CA 2.175 60.475 58.200 0.167 0.000 1.035 65 S CB -0.404 62.832 63.200 0.060 0.000 0.840 65 S HN 0.210 8.621 8.310 0.167 0.000 0.475 66 L N 1.518 122.770 121.223 0.048 0.000 2.878 66 L HA -0.196 4.114 4.340 -0.051 0.000 0.285 66 L C -0.605 176.209 176.870 -0.094 0.000 1.090 66 L CA 0.993 55.828 54.840 -0.008 0.000 1.030 66 L CB -1.150 40.941 42.059 0.054 0.000 1.431 66 L HN -0.342 7.904 8.230 0.095 0.041 0.456 67 C N 5.231 124.368 119.300 -0.273 0.000 2.547 67 C HA 0.186 4.512 4.460 -0.223 0.000 0.313 67 C C -0.145 174.726 174.990 -0.199 0.000 1.191 67 C CA -0.729 58.065 59.018 -0.372 0.000 1.474 67 C CB 1.814 29.037 27.740 -0.860 0.000 2.081 67 C HN 0.131 8.223 8.230 -0.230 0.000 0.476 68 G N 7.873 116.600 108.800 -0.123 0.000 2.618 68 G HA2 -0.203 3.709 3.960 -0.080 0.000 0.180 68 G HA3 -0.203 3.694 3.960 -0.105 0.000 0.180 68 G C -1.191 173.657 174.900 -0.088 0.000 1.092 68 G CA -0.107 44.936 45.100 -0.095 0.000 0.856 68 G HN 0.176 8.415 8.290 -0.086 0.000 0.496 69 M N 1.035 120.592 119.600 -0.072 0.000 2.336 69 M HA 0.093 4.464 4.480 -0.181 0.000 0.342 69 M C -0.625 175.604 176.300 -0.119 0.000 1.128 69 M CA -0.401 54.824 55.300 -0.125 0.000 1.016 69 M CB 1.522 34.074 32.600 -0.080 0.000 1.665 69 M HN -0.522 7.745 8.290 -0.039 0.000 0.445 70 D N 3.206 123.477 120.400 -0.215 0.000 2.894 70 D HA 0.095 4.711 4.640 -0.041 0.000 0.248 70 D C -0.933 175.352 176.300 -0.024 0.000 1.291 70 D CA -0.257 53.679 54.000 -0.106 0.000 0.840 70 D CB -0.081 40.668 40.800 -0.085 0.000 1.044 70 D HN 0.253 8.412 8.370 -0.351 0.000 0.484 71 H N -0.697 118.384 119.070 0.019 0.000 2.507 71 H HA 0.226 4.791 4.556 0.015 0.000 0.281 71 H C -0.817 174.525 175.328 0.023 0.000 1.160 71 H CA -0.653 55.406 56.048 0.019 0.000 0.981 71 H CB 0.487 30.261 29.762 0.019 0.000 1.665 71 H HN -0.301 7.901 8.280 0.010 0.084 0.554 72 T N 1.542 116.173 114.554 0.130 0.000 2.916 72 T HA 0.234 4.635 4.350 0.084 0.000 0.305 72 T C -0.571 174.168 174.700 0.065 0.000 1.119 72 T CA -0.139 62.014 62.100 0.087 0.000 1.008 72 T CB 1.840 70.755 68.868 0.077 0.000 1.129 72 T HN -0.227 8.011 8.240 0.111 0.069 0.480 73 E N 2.269 122.501 120.200 0.053 0.000 2.508 73 E HA 0.048 4.423 4.350 0.041 0.000 0.217 73 E C -0.278 176.346 176.600 0.040 0.000 0.896 73 E CA -0.084 56.341 56.400 0.042 0.000 1.118 73 E CB 0.520 30.241 29.700 0.035 0.000 1.133 73 E HN 0.307 8.698 8.360 0.052 0.000 0.526 74 K N 0.510 120.936 120.400 0.044 0.000 2.185 74 K HA 0.048 4.393 4.320 0.041 0.000 0.271 74 K C -0.282 176.349 176.600 0.051 0.000 1.013 74 K CA -0.084 56.230 56.287 0.046 0.000 0.943 74 K CB 0.507 33.035 32.500 0.047 0.000 0.998 74 K HN -0.492 7.786 8.250 0.048 0.000 0.468 75 R N 1.919 122.450 120.500 0.051 0.000 2.549 75 R HA 0.134 4.511 4.340 0.061 0.000 0.291 75 R C -0.310 176.027 176.300 0.061 0.000 1.164 75 R CA -0.039 56.094 56.100 0.055 0.000 0.973 75 R CB 0.802 31.129 30.300 0.044 0.000 1.210 75 R HN 0.165 8.464 8.270 0.049 0.000 0.422 76 G N 2.476 111.320 108.800 0.074 0.000 2.611 76 G HA2 -0.027 3.985 3.960 0.088 0.000 0.273 76 G HA3 -0.027 3.993 3.960 0.101 0.000 0.273 76 G C -1.342 173.609 174.900 0.085 0.000 1.305 76 G CA -0.480 44.673 45.100 0.088 0.000 1.010 76 G HN 0.195 8.532 8.290 0.078 0.000 0.509 77 R N -1.220 119.347 120.500 0.112 0.000 2.803 77 R HA 0.230 4.604 4.340 0.057 0.000 0.276 77 R C -1.183 175.205 176.300 0.146 0.000 0.978 77 R CA -0.789 55.370 56.100 0.097 0.000 0.939 77 R CB 1.480 31.828 30.300 0.081 0.000 1.179 77 R HN 0.035 8.388 8.270 0.139 0.000 0.472 78 I N 0.444 121.063 120.570 0.081 0.000 2.460 78 I HA 0.230 4.513 4.170 0.188 0.000 0.298 78 I C -0.377 175.785 176.117 0.076 0.000 0.989 78 I CA -0.519 60.852 61.300 0.119 0.000 1.173 78 I CB 1.155 39.196 38.000 0.068 0.000 1.338 78 I HN 0.049 8.270 8.210 0.018 0.000 0.456 79 Y N 4.300 124.610 120.300 0.016 0.000 2.654 79 Y HA 0.272 4.831 4.550 0.015 0.000 0.327 79 Y C -0.672 175.239 175.900 0.018 0.000 1.122 79 Y CA -0.787 57.322 58.100 0.014 0.000 1.227 79 Y CB 1.561 40.026 38.460 0.009 0.000 1.370 79 Y HN 0.172 8.650 8.280 0.330 0.000 0.528 80 L N 0.640 121.968 121.223 0.175 0.000 2.465 80 L HA 0.337 4.740 4.340 0.105 0.000 0.257 80 L C -0.776 176.154 176.870 0.100 0.000 0.988 80 L CA -0.681 54.221 54.840 0.104 0.000 0.827 80 L CB 2.802 44.890 42.059 0.049 0.000 1.397 80 L HN 0.011 8.370 8.230 0.214 0.000 0.410 81 K N 0.624 121.067 120.400 0.072 0.000 2.258 81 K HA 0.837 5.195 4.320 0.063 0.000 0.236 81 K C -1.398 175.226 176.600 0.040 0.000 1.008 81 K CA -0.427 55.894 56.287 0.056 0.000 0.869 81 K CB 2.422 34.949 32.500 0.045 0.000 1.171 81 K HN 0.435 8.725 8.250 0.067 0.000 0.447 82 A N 0.317 123.156 122.820 0.033 0.000 2.387 82 A HA 0.721 5.055 4.320 0.023 0.000 0.298 82 A C -1.638 175.958 177.584 0.020 0.000 1.165 82 A CA -0.170 51.882 52.037 0.024 0.000 0.814 82 A CB 1.407 20.420 19.000 0.022 0.000 1.357 82 A HN 0.493 8.662 8.150 0.033 0.000 0.443 83 E N -0.453 119.757 120.200 0.016 0.000 2.449 83 E HA 0.568 4.926 4.350 0.013 0.000 0.278 83 E C -2.086 174.520 176.600 0.011 0.000 1.059 83 E CA -0.670 55.738 56.400 0.013 0.000 0.854 83 E CB 2.279 31.987 29.700 0.013 0.000 1.465 83 E HN 0.470 8.839 8.360 0.015 0.000 0.462 84 V N -0.876 119.043 119.914 0.009 0.000 3.120 84 V HA 0.632 4.756 4.120 0.007 0.000 0.303 84 V C -1.651 174.447 176.094 0.006 0.000 1.238 84 V CA -0.637 61.668 62.300 0.008 0.000 1.008 84 V CB 2.157 33.984 31.823 0.007 0.000 1.064 84 V HN 0.784 8.980 8.190 0.009 0.000 0.434 85 A N 0.000 122.823 122.820 0.006 0.000 2.254 85 A HA 0.000 4.323 4.320 0.005 0.000 0.244 85 A CA 0.000 52.040 52.037 0.005 0.000 0.836 85 A CB 0.000 19.003 19.000 0.005 0.000 0.831 85 A HN 0.000 8.153 8.150 0.006 0.000 0.486