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 2egq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDCY KNFVAKKCAG CKNPITGFGK GSSVVAYEGQ SWHDYCFHCK DATA SEQUENCE KCSVNLANKR FVFHQEQVYC PDCAKKL 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 0.000 1 G HA3 0.000 3.945 3.960 -0.025 0.000 0.000 1 G C 0.000 174.876 174.900 -0.040 0.000 0.000 1 G CA 0.000 45.083 45.100 -0.029 0.000 0.000 2 S N -0.910 114.768 115.700 -0.037 0.000 2.517 2 S HA 0.264 4.700 4.470 -0.057 0.000 0.228 2 S C 1.430 176.008 174.600 -0.037 0.000 1.060 2 S CA 0.604 58.778 58.200 -0.044 0.000 0.937 2 S CB 0.808 63.984 63.200 -0.040 0.000 0.840 2 S HN -0.027 8.265 8.310 -0.031 0.000 0.546 3 S N -0.426 115.258 115.700 -0.027 0.000 2.387 3 S HA 0.014 4.470 4.470 -0.022 0.000 0.221 3 S C 2.040 176.630 174.600 -0.016 0.000 1.041 3 S CA 0.503 58.691 58.200 -0.021 0.000 0.959 3 S CB -0.150 63.041 63.200 -0.016 0.000 0.843 3 S HN -0.320 7.975 8.310 -0.025 0.000 0.488 4 G N 0.895 109.686 108.800 -0.015 0.000 2.476 4 G HA2 -0.176 3.780 3.960 -0.007 0.000 0.218 4 G HA3 -0.176 3.779 3.960 -0.009 0.000 0.218 4 G C -0.750 174.144 174.900 -0.009 0.000 1.164 4 G CA 0.753 45.847 45.100 -0.010 0.000 0.768 4 G HN -0.281 8.000 8.290 -0.016 0.000 0.560 5 S N -1.087 114.604 115.700 -0.015 0.000 3.614 5 S HA -0.336 4.120 4.470 -0.024 0.000 0.360 5 S C -1.327 173.274 174.600 0.002 0.000 1.023 5 S CA -0.069 58.123 58.200 -0.013 0.000 1.114 5 S CB -0.534 62.658 63.200 -0.013 0.000 0.907 5 S HN -0.021 8.277 8.310 -0.020 0.000 0.470 6 S N 0.946 116.647 115.700 0.001 0.000 2.686 6 S HA 0.085 4.561 4.470 0.011 0.000 0.270 6 S C 0.185 174.793 174.600 0.013 0.000 1.194 6 S CA 0.004 58.209 58.200 0.008 0.000 0.990 6 S CB 1.031 64.234 63.200 0.004 0.000 1.029 6 S HN -0.459 7.844 8.310 -0.004 0.004 0.560 7 G N 0.715 109.524 108.800 0.015 0.000 2.622 7 G HA2 -0.292 3.679 3.960 0.018 0.000 0.272 7 G HA3 -0.292 3.678 3.960 0.017 0.000 0.272 7 G C -1.077 173.842 174.900 0.032 0.000 1.308 7 G CA -0.147 44.965 45.100 0.019 0.000 0.919 7 G HN 0.044 8.342 8.290 0.013 0.000 0.565 8 D N 1.296 121.718 120.400 0.036 0.000 2.930 8 D HA 0.126 4.808 4.640 0.069 0.000 0.304 8 D C -0.985 175.356 176.300 0.069 0.000 1.298 8 D CA -0.223 53.810 54.000 0.055 0.000 0.949 8 D CB -1.251 39.574 40.800 0.042 0.000 1.013 8 D HN 0.053 8.440 8.370 0.028 0.000 0.510 9 C N 2.418 121.758 119.300 0.066 0.000 2.206 9 C HA 0.135 4.631 4.460 0.059 0.000 0.324 9 C C -1.092 173.944 174.990 0.077 0.000 1.120 9 C CA -0.580 58.470 59.018 0.054 0.000 1.546 9 C CB -0.255 27.491 27.740 0.010 0.000 2.023 9 C HN 0.045 8.309 8.230 0.056 0.000 0.448 10 Y N 7.846 128.146 120.300 -0.001 0.000 2.329 10 Y HA 0.201 4.751 4.550 0.001 0.000 0.328 10 Y C -1.515 174.388 175.900 0.005 0.000 0.992 10 Y CA 0.054 58.155 58.100 0.002 0.000 1.151 10 Y CB 1.235 39.697 38.460 0.004 0.000 1.150 10 Y HN 0.321 8.710 8.280 0.181 0.000 0.450 11 K N 4.856 125.331 120.400 0.124 0.000 2.433 11 K HA 0.383 4.819 4.320 0.193 0.000 0.252 11 K C -1.782 174.900 176.600 0.136 0.000 1.015 11 K CA -0.618 55.751 56.287 0.136 0.000 0.860 11 K CB 1.983 34.505 32.500 0.037 0.000 1.359 11 K HN -0.243 7.920 8.250 -0.144 0.000 0.452 12 N N -1.379 117.414 118.700 0.155 0.000 2.474 12 N HA 0.184 5.015 4.740 0.151 0.000 0.224 12 N C -1.661 173.989 175.510 0.233 0.000 1.092 12 N CA 0.036 53.192 53.050 0.177 0.000 0.844 12 N CB 0.890 39.488 38.487 0.186 0.000 1.381 12 N HN 0.330 8.799 8.380 0.148 0.000 0.458 13 F N 0.039 120.007 119.950 0.030 0.000 2.651 13 F HA 0.119 4.652 4.527 0.010 0.000 0.327 13 F C -2.183 173.627 175.800 0.018 0.000 1.133 13 F CA -0.639 57.373 58.000 0.020 0.000 1.076 13 F CB 1.361 40.378 39.000 0.029 0.000 1.315 13 F HN -0.577 7.847 8.300 0.207 0.000 0.499 14 V N 7.471 127.235 119.914 -0.251 0.000 2.555 14 V HA 0.412 4.566 4.120 0.057 0.000 0.302 14 V C -1.394 174.618 176.094 -0.137 0.000 1.038 14 V CA -1.581 60.660 62.300 -0.098 0.000 0.887 14 V CB 2.572 34.326 31.823 -0.116 0.000 0.991 14 V HN 0.255 8.070 8.190 -0.626 0.000 0.434 15 A N 6.086 128.935 122.820 0.047 0.000 2.287 15 A HA 0.225 4.610 4.320 0.108 0.000 0.273 15 A C -0.970 176.592 177.584 -0.036 0.000 1.091 15 A CA -0.906 51.172 52.037 0.068 0.000 0.817 15 A CB 0.789 19.871 19.000 0.138 0.000 1.069 15 A HN 0.094 8.294 8.150 0.083 0.000 0.492 16 K N 0.994 121.358 120.400 -0.059 0.000 2.294 16 K HA -0.150 4.087 4.320 -0.139 0.000 0.288 16 K C -0.474 176.036 176.600 -0.150 0.000 1.072 16 K CA 0.005 56.214 56.287 -0.130 0.000 0.960 16 K CB -0.025 32.376 32.500 -0.164 0.000 1.043 16 K HN 0.231 8.466 8.250 -0.024 0.000 0.455 17 K N 4.217 124.535 120.400 -0.138 0.000 2.412 17 K HA -0.120 4.279 4.320 -0.084 -0.130 0.281 17 K C 0.410 176.871 176.600 -0.232 0.000 1.027 17 K CA 0.411 56.623 56.287 -0.126 0.000 0.989 17 K CB 0.193 32.647 32.500 -0.077 0.000 0.935 17 K HN -0.048 8.127 8.250 -0.125 0.000 0.475 18 C N 4.826 123.980 119.300 -0.244 0.000 2.692 18 C HA -0.245 3.975 4.460 -0.631 -0.139 0.409 18 C C 0.716 175.509 174.990 -0.328 0.000 1.284 18 C CA 0.890 59.670 59.018 -0.397 0.000 1.909 18 C CB 0.867 28.451 27.740 -0.261 0.000 2.713 18 C HN -0.080 8.066 8.230 -0.142 0.000 0.649 19 A N 2.483 124.982 122.820 -0.535 0.000 2.507 19 A HA 0.245 4.516 4.320 -0.081 0.000 0.270 19 A C -0.308 177.426 177.584 0.249 0.000 1.318 19 A CA 0.692 52.640 52.037 -0.149 0.000 0.924 19 A CB -0.270 18.631 19.000 -0.164 0.000 1.061 19 A HN 0.051 7.577 8.150 -1.040 0.000 0.516 20 G N -2.080 106.829 108.800 0.181 0.000 2.687 20 G HA2 0.085 4.194 3.960 0.248 0.000 0.201 20 G HA3 0.085 4.223 3.960 0.296 0.000 0.201 20 G C 0.167 175.175 174.900 0.179 0.000 1.211 20 G CA 0.499 45.745 45.100 0.244 0.000 0.637 20 G HN 0.066 8.296 8.290 0.046 0.088 0.900 21 C N -3.077 116.330 119.300 0.179 0.000 2.865 21 C HA 0.270 4.829 4.460 0.165 0.000 0.280 21 C C -0.385 174.680 174.990 0.125 0.000 1.255 21 C CA -1.395 57.730 59.018 0.178 0.000 1.705 21 C CB 0.366 28.260 27.740 0.257 0.000 2.080 21 C HN -0.616 7.715 8.230 0.170 0.000 0.591 22 K N -2.233 118.221 120.400 0.090 0.000 3.239 22 K HA -0.390 4.082 4.320 0.019 -0.141 0.270 22 K C -1.356 175.282 176.600 0.063 0.000 1.049 22 K CA 0.801 57.120 56.287 0.053 0.000 0.769 22 K CB -3.152 29.379 32.500 0.051 0.000 1.305 22 K HN 0.013 8.310 8.250 0.078 0.000 0.469 23 N N -2.283 116.470 118.700 0.088 0.000 2.525 23 N HA 0.476 5.259 4.740 0.071 0.000 0.270 23 N C -2.713 172.861 175.510 0.107 0.000 1.321 23 N CA -1.943 51.169 53.050 0.104 0.000 0.797 23 N CB 3.359 41.928 38.487 0.138 0.000 1.529 23 N HN -0.436 8.000 8.380 0.093 0.000 0.491 24 P HA 0.173 4.627 4.420 0.056 0.000 0.271 24 P C -1.183 176.209 177.300 0.154 0.000 1.220 24 P CA 0.057 63.211 63.100 0.090 0.000 0.768 24 P CB 0.375 32.121 31.700 0.077 0.000 0.848 25 I N 5.984 126.632 120.570 0.131 0.000 2.213 25 I HA 0.008 4.421 4.170 0.405 0.000 0.295 25 I C 0.386 176.607 176.117 0.173 0.000 1.172 25 I CA -0.498 60.919 61.300 0.195 0.000 1.443 25 I CB -2.056 35.954 38.000 0.017 0.000 1.491 25 I HN 0.233 8.480 8.210 0.063 0.000 0.652 26 T N 3.387 118.053 114.554 0.187 0.000 2.788 26 T HA 0.068 4.576 4.350 0.263 0.000 0.280 26 T C 0.506 175.333 174.700 0.212 0.000 0.984 26 T CA -1.171 61.056 62.100 0.210 0.000 0.972 26 T CB 1.570 70.532 68.868 0.156 0.000 1.039 26 T HN -0.356 7.954 8.240 0.183 0.040 0.530 27 G N -0.367 108.611 108.800 0.296 0.000 2.409 27 G HA2 -0.125 3.949 3.960 0.190 0.000 0.231 27 G HA3 -0.125 3.922 3.960 0.144 0.000 0.231 27 G C -1.330 173.711 174.900 0.235 0.000 3.185 27 G CA -0.430 44.801 45.100 0.219 0.000 0.941 27 G HN -0.118 8.448 8.290 0.458 0.000 0.556 28 F N 2.095 122.054 119.950 0.014 0.000 2.350 28 F HA 0.293 4.821 4.527 0.002 0.000 0.365 28 F C 0.388 176.190 175.800 0.004 0.000 1.122 28 F CA -0.684 57.319 58.000 0.004 0.000 1.139 28 F CB 0.064 39.062 39.000 -0.003 0.000 1.220 28 F HN -0.016 8.561 8.300 0.461 0.000 0.499 29 G N 3.865 112.702 108.800 0.061 0.000 2.539 29 G HA2 0.001 3.998 3.960 0.062 0.000 0.138 29 G HA3 0.001 3.995 3.960 0.056 0.000 0.138 29 G C -1.458 173.442 174.900 -0.000 0.000 1.148 29 G CA 0.212 45.339 45.100 0.046 0.000 1.057 29 G HN 0.037 8.302 8.290 -0.042 0.000 0.511 30 K N 2.400 122.804 120.400 0.007 0.000 2.540 30 K HA 0.246 4.556 4.320 -0.018 0.000 0.218 30 K C -1.046 175.554 176.600 -0.001 0.000 1.017 30 K CA -0.203 56.081 56.287 -0.004 0.000 1.029 30 K CB -0.323 32.178 32.500 0.002 0.000 1.348 30 K HN 0.216 8.477 8.250 0.019 0.000 0.508 31 G N 2.252 111.046 108.800 -0.010 0.000 2.379 31 G HA2 -0.154 3.803 3.960 -0.006 0.000 0.609 31 G HA3 -0.154 3.811 3.960 0.008 0.000 0.609 31 G C -2.114 172.787 174.900 0.001 0.000 1.484 31 G CA -0.643 44.456 45.100 -0.001 0.000 0.921 31 G HN 0.027 8.302 8.290 -0.025 0.000 0.658 32 S N 1.407 117.109 115.700 0.003 0.000 2.548 32 S HA 0.298 4.785 4.470 0.029 0.000 0.278 32 S C -0.811 173.798 174.600 0.015 0.000 1.150 32 S CA -0.141 58.065 58.200 0.011 0.000 0.907 32 S CB 2.643 65.835 63.200 -0.013 0.000 1.108 32 S HN 0.062 8.374 8.310 0.002 0.000 0.459 33 S N 5.895 121.616 115.700 0.035 0.000 2.252 33 S HA 0.310 4.788 4.470 0.013 0.000 0.187 33 S C -2.013 172.599 174.600 0.020 0.000 1.587 33 S CA -0.108 58.111 58.200 0.032 0.000 1.215 33 S CB 0.327 63.562 63.200 0.058 0.000 1.085 33 S HN 0.276 8.619 8.310 0.054 0.000 0.466 34 V N 3.622 123.520 119.914 -0.027 0.000 2.888 34 V HA 0.224 4.295 4.120 -0.082 0.000 0.309 34 V C -1.912 174.094 176.094 -0.146 0.000 1.114 34 V CA -1.756 60.493 62.300 -0.085 0.000 0.940 34 V CB 2.847 34.613 31.823 -0.095 0.000 1.021 34 V HN -0.137 8.033 8.190 -0.032 0.000 0.426 35 V N 6.618 126.384 119.914 -0.246 0.000 2.644 35 V HA 0.173 4.132 4.120 -0.270 0.000 0.295 35 V C -1.222 174.722 176.094 -0.250 0.000 1.053 35 V CA -1.497 60.580 62.300 -0.371 0.000 0.987 35 V CB 1.555 32.805 31.823 -0.955 0.000 1.006 35 V HN 0.729 8.771 8.190 -0.247 0.000 0.472 36 A N 3.349 126.079 122.820 -0.149 0.000 2.449 36 A HA 0.486 4.947 4.320 -0.023 -0.154 0.302 36 A C -2.068 175.616 177.584 0.167 0.000 1.048 36 A CA -0.928 51.099 52.037 -0.017 0.000 0.708 36 A CB 3.279 22.249 19.000 -0.049 0.000 1.274 36 A HN -0.038 8.019 8.150 -0.155 0.000 0.410 37 Y N 1.644 121.986 120.300 0.071 0.000 2.424 37 Y HA 0.018 4.609 4.550 0.070 0.000 0.323 37 Y C -1.704 174.233 175.900 0.061 0.000 1.174 37 Y CA 0.013 58.178 58.100 0.108 0.000 1.060 37 Y CB 3.386 41.968 38.460 0.203 0.000 1.314 37 Y HN 0.450 8.742 8.280 0.200 0.108 0.439 38 E N 5.028 124.908 120.200 -0.533 0.000 2.539 38 E HA -0.374 3.732 4.350 -0.407 0.000 0.253 38 E C -0.511 175.972 176.600 -0.196 0.000 1.145 38 E CA 1.498 57.643 56.400 -0.425 0.000 0.738 38 E CB -1.461 27.944 29.700 -0.491 0.000 1.308 38 E HN 0.955 8.925 8.360 -0.650 0.000 0.409 39 G N -4.813 103.900 108.800 -0.144 0.000 2.383 39 G HA2 -0.447 3.448 3.960 -0.109 0.000 0.229 39 G HA3 -0.447 3.439 3.960 -0.123 0.000 0.229 39 G C -0.492 174.313 174.900 -0.158 0.000 1.089 39 G CA -0.055 44.970 45.100 -0.125 0.000 0.640 39 G HN -0.027 8.156 8.290 -0.132 0.027 0.510 40 Q N 1.228 120.919 119.800 -0.181 0.000 2.584 40 Q HA -0.072 4.027 4.340 -0.401 0.000 0.218 40 Q C -0.722 174.984 176.000 -0.490 0.000 1.079 40 Q CA 0.785 56.345 55.803 -0.405 0.000 1.008 40 Q CB 1.204 29.627 28.738 -0.525 0.000 1.267 40 Q HN -0.314 7.780 8.270 -0.122 0.102 0.586 41 S N -3.145 112.017 115.700 -0.897 0.000 2.618 41 S HA 0.857 5.297 4.470 -0.316 -0.160 0.277 41 S C -1.763 172.268 174.600 -0.948 0.000 1.138 41 S CA -1.401 56.413 58.200 -0.642 0.000 0.844 41 S CB 3.397 66.334 63.200 -0.438 0.000 1.127 41 S HN 0.238 7.848 8.310 -1.165 0.000 0.474 42 W N -2.043 119.031 121.300 -0.375 0.000 3.405 42 W HA 0.390 4.830 4.660 -0.368 0.000 0.329 42 W C -0.512 175.754 176.519 -0.421 0.000 1.142 42 W CA -0.553 56.576 57.345 -0.360 0.000 1.235 42 W CB 4.257 33.635 29.460 -0.137 0.000 1.341 42 W HN 0.877 8.829 8.180 -0.217 0.098 0.481 43 H N 3.518 122.478 119.070 -0.183 0.000 2.913 43 H HA -0.240 4.150 4.556 -0.276 0.000 0.365 43 H C 0.735 175.866 175.328 -0.329 0.000 1.155 43 H CA 2.469 58.264 56.048 -0.422 0.000 1.417 43 H CB 0.766 29.875 29.762 -1.088 0.000 1.386 43 H HN 0.101 8.075 8.280 -0.510 0.000 0.614 44 D N 0.796 121.146 120.400 -0.083 0.000 2.221 44 D HA -0.381 4.292 4.640 0.055 0.000 0.204 44 D C -0.209 176.159 176.300 0.114 0.000 0.982 44 D CA 2.984 57.012 54.000 0.046 0.000 0.857 44 D CB 0.463 41.329 40.800 0.110 0.000 0.934 44 D HN -0.130 8.222 8.370 -0.030 0.000 0.475 45 Y N -9.046 111.370 120.300 0.194 0.000 2.503 45 Y HA -0.110 4.555 4.550 0.192 0.000 0.278 45 Y C 0.550 176.595 175.900 0.243 0.000 1.111 45 Y CA 0.732 58.949 58.100 0.195 0.000 1.270 45 Y CB -0.916 37.625 38.460 0.136 0.000 1.063 45 Y HN -0.471 7.518 8.280 -0.434 0.030 0.548 46 C N -0.082 119.131 119.300 -0.145 0.000 2.492 46 C HA -0.055 4.419 4.460 0.022 0.000 0.279 46 C C 0.494 175.269 174.990 -0.358 0.000 1.335 46 C CA 2.729 61.684 59.018 -0.106 0.000 1.734 46 C CB -0.971 26.770 27.740 0.002 0.000 2.027 46 C HN -0.361 7.425 8.230 -0.534 0.124 0.496 47 F N 3.464 123.233 119.950 -0.301 0.000 2.516 47 F HA -0.105 4.101 4.527 -0.535 0.000 0.351 47 F C -1.859 173.769 175.800 -0.285 0.000 1.208 47 F CA 0.821 58.599 58.000 -0.370 0.000 1.073 47 F CB -1.132 37.717 39.000 -0.251 0.000 1.203 47 F HN 0.132 8.383 8.300 0.091 0.103 0.602 48 H N 1.706 120.534 119.070 -0.404 0.000 3.037 48 H HA 0.381 4.850 4.556 -0.347 -0.122 0.336 48 H C -2.115 172.976 175.328 -0.394 0.000 1.323 48 H CA -2.380 53.472 56.048 -0.327 0.000 1.159 48 H CB 1.857 31.543 29.762 -0.126 0.000 1.882 48 H HN -0.531 7.220 8.280 -0.881 0.000 0.535 49 C N 1.057 120.292 119.300 -0.108 0.000 2.702 49 C HA -0.235 4.154 4.460 -0.358 -0.144 0.411 49 C C 0.700 175.597 174.990 -0.155 0.000 1.286 49 C CA 1.374 60.274 59.018 -0.197 0.000 1.979 49 C CB 1.253 28.938 27.740 -0.092 0.000 2.728 49 C HN 0.205 8.393 8.230 -0.069 0.000 0.652 50 K N 3.683 123.844 120.400 -0.398 0.000 2.493 50 K HA 0.096 4.361 4.320 -0.091 0.000 0.207 50 K C 0.322 176.912 176.600 -0.017 0.000 1.033 50 K CA -0.029 56.107 56.287 -0.250 0.000 1.161 50 K CB -0.524 31.710 32.500 -0.444 0.000 0.873 50 K HN 0.029 7.814 8.250 -0.774 0.000 0.491 51 K N -2.678 117.747 120.400 0.041 0.000 2.625 51 K HA 0.105 4.495 4.320 0.115 0.000 0.202 51 K C 0.095 176.718 176.600 0.039 0.000 1.412 51 K CA 1.309 57.665 56.287 0.116 0.000 0.989 51 K CB 0.890 33.525 32.500 0.226 0.000 1.682 51 K HN -0.008 8.134 8.250 -0.022 0.094 0.496 52 C N -1.918 117.396 119.300 0.022 0.000 2.780 52 C HA 0.233 4.691 4.460 -0.003 0.000 0.267 52 C C -0.261 174.703 174.990 -0.044 0.000 1.266 52 C CA -1.757 57.258 59.018 -0.005 0.000 1.709 52 C CB 1.275 29.018 27.740 0.004 0.000 1.975 52 C HN -0.164 8.089 8.230 0.039 0.000 0.582 53 S N -0.779 114.876 115.700 -0.076 0.000 3.791 53 S HA -0.417 4.110 4.470 -0.224 -0.191 0.393 53 S C -1.257 173.275 174.600 -0.115 0.000 0.936 53 S CA 0.646 58.746 58.200 -0.167 0.000 1.234 53 S CB -1.692 61.385 63.200 -0.205 0.000 0.891 53 S HN -0.132 8.100 8.310 -0.056 0.044 0.519 54 V N 0.368 120.249 119.914 -0.054 0.000 2.532 54 V HA 0.037 4.146 4.120 -0.020 0.000 0.295 54 V C -1.173 174.930 176.094 0.014 0.000 1.041 54 V CA -1.987 60.301 62.300 -0.019 0.000 0.926 54 V CB 3.053 34.868 31.823 -0.012 0.000 0.992 54 V HN -0.416 7.744 8.190 -0.050 0.000 0.457 55 N N 7.254 125.976 118.700 0.037 0.000 2.406 55 N HA -0.095 4.714 4.740 0.115 0.000 0.265 55 N C -0.761 174.779 175.510 0.050 0.000 1.203 55 N CA 0.825 53.919 53.050 0.074 0.000 0.945 55 N CB -0.201 38.338 38.487 0.086 0.000 1.165 55 N HN 0.407 8.804 8.380 0.027 0.000 0.485 56 L N 3.841 125.069 121.223 0.009 0.000 2.791 56 L HA 0.194 4.564 4.340 0.050 0.000 0.239 56 L C -1.122 175.885 176.870 0.228 0.000 1.203 56 L CA -1.757 53.090 54.840 0.011 0.000 1.002 56 L CB -0.665 41.261 42.059 -0.222 0.000 1.295 56 L HN -0.514 7.698 8.230 -0.030 0.000 0.504 57 A N -0.020 122.946 122.820 0.243 0.000 2.526 57 A HA -0.182 4.363 4.320 0.376 0.000 0.267 57 A C 0.090 177.771 177.584 0.162 0.000 1.095 57 A CA 1.317 53.504 52.037 0.250 0.000 0.775 57 A CB -0.621 18.469 19.000 0.151 0.000 1.036 57 A HN -0.631 7.690 8.150 0.166 -0.071 0.510 58 N N -2.925 115.848 118.700 0.123 0.000 2.747 58 N HA -0.408 4.363 4.740 0.052 0.000 0.249 58 N C -0.965 174.629 175.510 0.139 0.000 1.107 58 N CA 1.128 54.230 53.050 0.087 0.000 0.707 58 N CB -1.285 37.231 38.487 0.049 0.000 1.054 58 N HN 0.356 8.778 8.380 0.069 0.000 0.555 59 K N -1.196 119.335 120.400 0.220 0.000 2.279 59 K HA 0.304 4.707 4.320 0.137 0.000 0.238 59 K C -1.416 175.355 176.600 0.285 0.000 1.084 59 K CA -1.675 54.727 56.287 0.192 0.000 0.885 59 K CB 2.021 34.605 32.500 0.140 0.000 1.319 59 K HN -0.329 8.081 8.250 0.305 0.022 0.494 60 R N 0.340 120.948 120.500 0.179 0.000 2.490 60 R HA 0.062 4.454 4.340 0.087 0.000 0.280 60 R C -1.222 175.200 176.300 0.203 0.000 1.077 60 R CA 0.305 56.479 56.100 0.123 0.000 1.065 60 R CB 0.264 30.575 30.300 0.018 0.000 1.003 60 R HN 0.194 8.536 8.270 0.119 0.000 0.470 61 F N -0.623 119.289 119.950 -0.062 0.000 2.923 61 F HA 0.237 4.709 4.527 -0.091 0.000 0.323 61 F C -2.156 173.610 175.800 -0.056 0.000 1.189 61 F CA -1.575 56.365 58.000 -0.099 0.000 0.930 61 F CB 2.497 41.369 39.000 -0.212 0.000 1.414 61 F HN -0.274 7.782 8.300 -0.407 0.000 0.496 62 V N -0.449 119.538 119.914 0.122 0.000 2.577 62 V HA 0.154 4.214 4.120 -0.099 0.000 0.294 62 V C -1.576 174.712 176.094 0.323 0.000 1.052 62 V CA -0.711 61.636 62.300 0.080 0.000 0.891 62 V CB 3.111 34.964 31.823 0.050 0.000 1.017 62 V HN -0.228 8.147 8.190 0.309 0.000 0.436 63 F N 8.647 128.702 119.950 0.175 0.000 2.504 63 F HA 0.262 5.138 4.527 0.243 -0.203 0.369 63 F C -0.013 175.969 175.800 0.304 0.000 1.082 63 F CA 0.119 58.273 58.000 0.257 0.000 1.216 63 F CB 0.302 39.486 39.000 0.308 0.000 1.108 63 F HN 0.231 8.728 8.300 0.329 0.000 0.554 64 H N 6.736 125.694 119.070 -0.187 0.000 3.086 64 H HA 0.057 4.561 4.556 -0.087 0.000 0.353 64 H C -1.401 173.820 175.328 -0.177 0.000 1.134 64 H CA 0.652 56.631 56.048 -0.114 0.000 1.248 64 H CB 2.144 31.896 29.762 -0.017 0.000 1.878 64 H HN 0.275 8.293 8.280 -0.254 0.110 0.527 65 Q N 3.965 123.474 119.800 -0.485 0.000 2.451 65 Q HA -0.403 3.761 4.340 -0.294 0.000 0.305 65 Q C -1.297 174.560 176.000 -0.239 0.000 1.345 65 Q CA 1.245 56.873 55.803 -0.291 0.000 0.854 65 Q CB -1.149 27.506 28.738 -0.139 0.000 1.162 65 Q HN 0.540 8.362 8.270 -0.748 0.000 0.440 66 E N -7.016 112.948 120.200 -0.394 0.000 2.660 66 E HA -0.415 3.663 4.350 -0.454 0.000 0.260 66 E C -1.335 175.039 176.600 -0.377 0.000 1.122 66 E CA 1.304 57.493 56.400 -0.351 0.000 0.755 66 E CB -1.559 28.115 29.700 -0.043 0.000 1.345 66 E HN 0.364 8.458 8.360 -0.444 0.000 0.421 67 Q N -5.337 114.118 119.800 -0.575 0.000 2.882 67 Q HA 0.241 4.445 4.340 -0.227 0.000 0.315 67 Q C -1.936 173.835 176.000 -0.381 0.000 1.004 67 Q CA -1.387 54.214 55.803 -0.336 0.000 0.777 67 Q CB 4.532 33.193 28.738 -0.127 0.000 1.506 67 Q HN -0.308 7.374 8.270 -0.709 0.162 0.489 68 V N -1.086 118.564 119.914 -0.439 0.000 2.680 68 V HA 0.266 4.516 4.120 0.006 -0.126 0.309 68 V C -1.684 174.040 176.094 -0.616 0.000 1.052 68 V CA -0.840 61.253 62.300 -0.346 0.000 0.908 68 V CB 2.044 33.516 31.823 -0.584 0.000 1.001 68 V HN 0.367 8.216 8.190 -0.569 0.000 0.431 69 Y N 2.044 122.324 120.300 -0.034 0.000 2.362 69 Y HA 0.258 4.770 4.550 -0.063 0.000 0.326 69 Y C 0.022 175.913 175.900 -0.015 0.000 1.083 69 Y CA -1.421 56.656 58.100 -0.039 0.000 1.073 69 Y CB 3.124 41.565 38.460 -0.033 0.000 1.211 69 Y HN -0.167 8.214 8.280 0.167 0.000 0.433 70 C N -0.037 119.314 119.300 0.085 0.000 2.746 70 C HA 0.120 4.620 4.460 0.066 0.000 0.403 70 C C 0.184 175.207 174.990 0.056 0.000 1.270 70 C CA -2.105 56.948 59.018 0.058 0.000 1.978 70 C CB -1.062 26.694 27.740 0.026 0.000 2.724 70 C HN 0.395 8.650 8.230 0.041 0.000 0.678 71 P HA -0.358 4.055 4.420 -0.013 0.000 0.217 71 P C 0.783 178.081 177.300 -0.003 0.000 1.151 71 P CA 3.150 66.249 63.100 -0.000 0.000 0.849 71 P CB 0.039 31.734 31.700 -0.008 0.000 0.787 72 D N -2.597 117.806 120.400 0.006 0.000 2.077 72 D HA -0.194 4.441 4.640 -0.009 0.000 0.197 72 D C 2.155 178.454 176.300 -0.003 0.000 0.983 72 D CA 3.124 57.124 54.000 0.000 0.000 0.841 72 D CB -0.224 40.580 40.800 0.006 0.000 0.992 72 D HN -0.135 8.225 8.370 0.014 0.018 0.450 73 C N 0.894 120.208 119.300 0.023 0.000 2.403 73 C HA -0.272 4.190 4.460 0.002 0.000 0.277 73 C C 2.479 177.446 174.990 -0.038 0.000 1.248 73 C CA 3.059 62.092 59.018 0.024 0.000 1.762 73 C CB -1.398 26.418 27.740 0.127 0.000 2.014 73 C HN -0.404 7.849 8.230 0.037 0.000 0.486 74 A N -0.314 122.495 122.820 -0.019 0.000 1.986 74 A HA -0.395 3.828 4.320 -0.161 0.000 0.220 74 A C 1.757 179.264 177.584 -0.129 0.000 1.171 74 A CA 2.963 54.946 52.037 -0.091 0.000 0.640 74 A CB -1.042 17.932 19.000 -0.043 0.000 0.811 74 A HN 0.669 8.821 8.150 0.029 0.015 0.451 75 K N -2.167 118.183 120.400 -0.083 0.000 2.147 75 K HA -0.250 4.020 4.320 -0.084 0.000 0.205 75 K C 1.580 178.125 176.600 -0.092 0.000 1.049 75 K CA 2.297 58.537 56.287 -0.079 0.000 0.936 75 K CB -0.080 32.389 32.500 -0.051 0.000 0.722 75 K HN -0.172 7.899 8.250 -0.056 0.146 0.446 76 K N -2.956 117.385 120.400 -0.099 0.000 2.228 76 K HA -0.167 4.106 4.320 -0.079 0.000 0.202 76 K C 0.301 176.817 176.600 -0.141 0.000 1.051 76 K CA 1.144 57.370 56.287 -0.101 0.000 0.960 76 K CB 0.254 32.702 32.500 -0.087 0.000 0.743 76 K HN -0.260 7.785 8.250 -0.093 0.149 0.458 77 L N 0.000 121.098 121.223 -0.209 0.000 0.000 77 L HA 0.000 4.204 4.340 -0.227 0.000 0.000 77 L CA 0.000 54.680 54.840 -0.267 0.000 0.000 77 L CB 0.000 41.790 42.059 -0.448 0.000 0.000 77 L HN 0.000 7.953 8.230 -0.215 0.148 0.000