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 1cz2_1_A DATA FIRST_RESID 1 DATA SEQUENCE IDcGHVDSLV RPcLSYVQGG PGPSGQccDG VKNLHNQARS QSDRQSAcNc DATA SEQUENCE LKGIARGIHN LNEDNARSIP PKcGVNLPYT ISLNIDcSRV 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 I HA 0.000 4.188 4.170 0.029 0.000 0.288 1 I C 0.000 176.138 176.117 0.035 0.000 1.063 1 I CA 0.000 61.323 61.300 0.038 0.000 1.566 1 I CB 0.000 38.038 38.000 0.063 0.000 1.214 2 D N 6.212 126.631 120.400 0.032 0.000 2.745 2 D HA -0.001 4.653 4.640 0.024 0.000 0.229 2 D C -0.665 175.654 176.300 0.032 0.000 1.088 2 D CA 0.612 54.628 54.000 0.027 0.000 1.054 2 D CB -1.652 39.161 40.800 0.021 0.000 1.132 2 D HN 0.303 8.691 8.370 0.030 0.000 0.464 3 c N -1.229 117.392 118.600 0.034 0.000 3.744 3 c HA -0.313 4.276 4.570 0.031 0.000 0.290 3 c C -0.567 173.543 174.090 0.034 0.000 1.385 3 c CA 0.479 56.827 56.329 0.032 0.000 2.099 3 c CB -2.131 40.395 42.510 0.026 0.000 1.359 3 c HN 0.311 8.501 8.230 0.035 0.060 0.629 4 G N -1.082 107.747 108.800 0.048 0.000 2.610 4 G HA2 0.033 4.018 3.960 0.042 0.000 0.171 4 G HA3 0.033 4.029 3.960 0.061 0.000 0.171 4 G C -0.378 174.573 174.900 0.086 0.000 1.281 4 G CA 0.741 45.876 45.100 0.058 0.000 0.691 4 G HN -0.339 7.985 8.290 0.057 0.000 0.691 5 H N 3.276 122.351 119.070 0.007 0.000 2.387 5 H HA -0.202 4.358 4.556 0.006 0.000 0.299 5 H C 1.687 177.019 175.328 0.007 0.000 1.099 5 H CA 3.081 59.133 56.048 0.006 0.000 1.315 5 H CB -0.182 29.584 29.762 0.005 0.000 1.380 5 H HN 0.267 8.654 8.280 0.177 0.000 0.513 6 V N -1.171 118.735 119.914 -0.013 0.000 2.255 6 V HA -0.493 3.558 4.120 -0.115 0.000 0.247 6 V C 1.436 177.491 176.094 -0.066 0.000 1.051 6 V CA 4.672 66.935 62.300 -0.062 0.000 1.018 6 V CB -0.839 30.979 31.823 -0.009 0.000 0.641 6 V HN 0.035 8.258 8.190 0.061 0.004 0.445 7 D N -0.915 119.471 120.400 -0.022 0.000 2.116 7 D HA -0.344 4.289 4.640 -0.012 0.000 0.193 7 D C 2.841 179.120 176.300 -0.034 0.000 0.998 7 D CA 3.331 57.321 54.000 -0.015 0.000 0.836 7 D CB -0.515 40.289 40.800 0.006 0.000 0.951 7 D HN 0.000 8.304 8.370 0.002 0.067 0.449 8 S N 0.053 115.726 115.700 -0.045 0.000 2.356 8 S HA -0.246 4.211 4.470 -0.023 0.000 0.223 8 S C 2.552 177.089 174.600 -0.105 0.000 1.032 8 S CA 3.100 61.267 58.200 -0.054 0.000 1.005 8 S CB 0.030 63.218 63.200 -0.020 0.000 0.867 8 S HN -0.153 8.141 8.310 -0.026 0.000 0.449 9 L N -0.443 120.656 121.223 -0.207 0.000 2.201 9 L HA -0.224 4.020 4.340 -0.160 0.000 0.212 9 L C 2.067 178.877 176.870 -0.100 0.000 1.105 9 L CA 2.442 57.167 54.840 -0.191 0.000 0.775 9 L CB 0.241 42.135 42.059 -0.275 0.000 0.913 9 L HN 0.085 7.971 8.230 -0.281 0.175 0.440 10 V N -5.279 114.591 119.914 -0.074 0.000 2.427 10 V HA -0.227 3.869 4.120 -0.041 0.000 0.248 10 V C 1.389 177.470 176.094 -0.023 0.000 1.051 10 V CA 1.966 64.242 62.300 -0.040 0.000 1.048 10 V CB -0.644 31.164 31.823 -0.024 0.000 0.666 10 V HN 0.236 8.378 8.190 -0.080 0.000 0.456 11 R N 0.241 120.727 120.500 -0.022 0.000 2.162 11 R HA -0.265 4.074 4.340 -0.001 0.000 0.245 11 R C -0.680 175.619 176.300 -0.002 0.000 1.129 11 R CA 4.629 60.724 56.100 -0.008 0.000 0.940 11 R CB -3.010 27.286 30.300 -0.007 0.000 0.875 11 R HN -0.448 7.803 8.270 -0.031 0.000 0.437 12 P HA -0.109 4.315 4.420 0.006 0.000 0.219 12 P C 0.648 177.954 177.300 0.009 0.000 1.146 12 P CA 2.410 65.510 63.100 -0.000 0.000 0.808 12 P CB -0.451 31.243 31.700 -0.010 0.000 0.779 13 c N -1.813 116.790 118.600 0.003 0.000 2.457 13 c HA -0.209 4.373 4.570 0.019 0.000 0.278 13 c C 2.382 176.507 174.090 0.059 0.000 1.309 13 c CA 3.344 59.686 56.329 0.021 0.000 1.735 13 c CB -1.402 41.108 42.510 -0.000 0.000 1.992 13 c HN -0.070 8.023 8.230 -0.009 0.132 0.493 14 L N 1.071 122.317 121.223 0.038 0.000 2.103 14 L HA -0.514 3.855 4.340 0.048 0.000 0.215 14 L C 2.014 178.916 176.870 0.053 0.000 1.080 14 L CA 3.472 58.337 54.840 0.042 0.000 0.764 14 L CB -0.960 41.113 42.059 0.023 0.000 0.890 14 L HN 0.374 8.532 8.230 0.020 0.084 0.435 15 S N -1.168 114.564 115.700 0.054 0.000 2.368 15 S HA -0.423 4.063 4.470 0.026 0.000 0.226 15 S C 2.074 176.718 174.600 0.073 0.000 1.044 15 S CA 4.254 62.485 58.200 0.052 0.000 1.062 15 S CB -0.432 62.801 63.200 0.056 0.000 0.931 15 S HN -0.269 8.061 8.310 0.046 0.007 0.440 16 Y N 2.010 122.303 120.300 -0.011 0.000 2.220 16 Y HA -0.289 4.340 4.550 -0.010 -0.085 0.291 16 Y C 1.520 177.414 175.900 -0.010 0.000 1.129 16 Y CA 3.040 61.134 58.100 -0.011 0.000 1.161 16 Y CB 0.325 38.779 38.460 -0.012 0.000 0.997 16 Y HN -0.455 7.956 8.280 0.218 0.000 0.522 17 V N -0.794 119.240 119.914 0.200 0.000 2.282 17 V HA -0.655 3.566 4.120 0.169 0.000 0.249 17 V C 2.465 178.560 176.094 0.001 0.000 1.057 17 V CA 4.216 66.583 62.300 0.112 0.000 1.032 17 V CB -0.326 31.548 31.823 0.085 0.000 0.645 17 V HN -0.505 7.811 8.190 0.210 0.000 0.447 18 Q N -1.721 118.073 119.800 -0.011 0.000 2.016 18 Q HA -0.232 4.088 4.340 -0.033 0.000 0.200 18 Q C 0.615 176.560 176.000 -0.092 0.000 0.978 18 Q CA 2.338 58.117 55.803 -0.040 0.000 0.833 18 Q CB 1.058 29.782 28.738 -0.024 0.000 0.895 18 Q HN 0.395 8.565 8.270 0.016 0.110 0.427 19 G N -3.473 105.250 108.800 -0.130 0.000 2.110 19 G HA2 0.074 3.858 3.960 -0.292 0.000 0.218 19 G HA3 0.074 3.950 3.960 -0.140 0.000 0.218 19 G C -1.910 172.890 174.900 -0.167 0.000 2.460 19 G CA -0.031 44.955 45.100 -0.191 0.000 0.838 19 G HN -0.176 7.947 8.290 -0.097 0.109 0.534 20 G N 1.978 110.629 108.800 -0.250 0.000 2.441 20 G HA2 0.303 4.221 3.960 -0.070 0.000 0.294 20 G HA3 0.303 4.250 3.960 -0.021 0.000 0.294 20 G C -3.037 171.857 174.900 -0.010 0.000 1.393 20 G CA -0.403 44.643 45.100 -0.090 0.000 0.796 20 G HN -0.722 7.265 8.290 -0.505 0.000 0.494 21 P HA 0.233 4.785 4.420 0.220 0.000 0.282 21 P C -0.029 177.438 177.300 0.278 0.000 1.287 21 P CA -0.350 62.863 63.100 0.187 0.000 0.792 21 P CB 1.552 33.304 31.700 0.088 0.000 1.163 22 G N -2.728 106.177 108.800 0.175 0.000 2.527 22 G HA2 -0.257 3.698 3.960 -0.007 0.000 0.262 22 G HA3 -0.257 3.730 3.960 0.045 0.000 0.262 22 G C -2.278 172.520 174.900 -0.171 0.000 1.153 22 G CA -0.266 44.857 45.100 0.037 0.000 0.954 22 G HN 0.228 8.607 8.290 0.148 0.000 0.552 23 P HA 0.159 4.755 4.420 0.071 -0.133 0.286 23 P C -0.033 177.240 177.300 -0.044 0.000 1.293 23 P CA -0.723 62.350 63.100 -0.045 0.000 0.770 23 P CB 1.087 32.748 31.700 -0.065 0.000 1.206 24 S N -1.274 114.417 115.700 -0.014 0.000 2.589 24 S HA -0.064 4.399 4.470 -0.012 0.000 0.265 24 S C 2.158 176.740 174.600 -0.030 0.000 1.342 24 S CA -0.452 57.739 58.200 -0.016 0.000 1.005 24 S CB 0.869 64.066 63.200 -0.004 0.000 0.909 24 S HN 0.129 8.442 8.310 0.004 0.000 0.555 25 G N 0.765 109.551 108.800 -0.025 0.000 2.442 25 G HA2 -0.278 3.661 3.960 -0.036 0.000 0.219 25 G HA3 -0.278 3.670 3.960 -0.021 0.000 0.219 25 G C 1.390 176.275 174.900 -0.025 0.000 1.141 25 G CA 1.849 46.933 45.100 -0.027 0.000 0.763 25 G HN 0.505 8.784 8.290 -0.018 0.000 0.554 26 Q N 1.294 121.083 119.800 -0.018 0.000 2.077 26 Q HA -0.276 4.057 4.340 -0.011 0.000 0.206 26 Q C 1.894 177.879 176.000 -0.026 0.000 0.989 26 Q CA 3.168 58.961 55.803 -0.016 0.000 0.853 26 Q CB -0.282 28.450 28.738 -0.010 0.000 0.907 26 Q HN 0.177 8.436 8.270 -0.014 0.003 0.418 27 c N -0.221 118.360 118.600 -0.032 0.000 2.413 27 c HA -0.325 4.220 4.570 -0.042 0.000 0.276 27 c C 2.073 176.133 174.090 -0.051 0.000 1.236 27 c CA 2.895 59.198 56.329 -0.043 0.000 1.735 27 c CB -2.470 40.012 42.510 -0.048 0.000 2.031 27 c HN -0.443 7.694 8.230 -0.028 0.077 0.474 28 c N 1.489 120.056 118.600 -0.054 0.000 2.413 28 c HA -0.491 4.039 4.570 -0.067 0.000 0.276 28 c C 1.457 175.524 174.090 -0.039 0.000 1.248 28 c CA 4.616 60.912 56.329 -0.055 0.000 1.742 28 c CB -1.765 40.711 42.510 -0.056 0.000 2.017 28 c HN -0.178 7.947 8.230 -0.053 0.074 0.481 29 D N 0.285 120.669 120.400 -0.028 0.000 2.123 29 D HA -0.364 4.269 4.640 -0.013 0.000 0.196 29 D C 1.995 178.287 176.300 -0.014 0.000 0.992 29 D CA 3.905 57.897 54.000 -0.014 0.000 0.833 29 D CB -0.124 40.673 40.800 -0.004 0.000 0.954 29 D HN 0.167 8.521 8.370 -0.027 0.000 0.455 30 G N -0.623 108.160 108.800 -0.029 0.000 2.469 30 G HA2 -0.353 3.576 3.960 -0.052 0.000 0.219 30 G HA3 -0.353 3.575 3.960 -0.059 -0.003 0.219 30 G C 1.205 176.084 174.900 -0.035 0.000 1.150 30 G CA 2.286 47.359 45.100 -0.045 0.000 0.763 30 G HN 0.373 8.473 8.290 -0.032 0.171 0.561 31 V N 3.799 123.691 119.914 -0.036 0.000 2.237 31 V HA -0.621 3.478 4.120 -0.036 0.000 0.245 31 V C 1.582 177.675 176.094 -0.002 0.000 1.046 31 V CA 4.646 66.927 62.300 -0.032 0.000 1.007 31 V CB -0.108 31.683 31.823 -0.052 0.000 0.638 31 V HN 0.284 8.228 8.190 -0.042 0.221 0.445 32 K N -1.323 119.073 120.400 -0.007 0.000 2.103 32 K HA -0.358 3.968 4.320 0.009 0.000 0.207 32 K C 2.334 178.976 176.600 0.070 0.000 1.048 32 K CA 3.035 59.330 56.287 0.015 0.000 0.930 32 K CB -1.008 31.482 32.500 -0.018 0.000 0.716 32 K HN -0.395 7.841 8.250 -0.023 0.000 0.444 33 N N 0.819 119.546 118.700 0.045 0.000 2.084 33 N HA -0.278 4.508 4.740 0.076 0.000 0.190 33 N C 2.189 177.731 175.510 0.054 0.000 1.030 33 N CA 2.818 55.904 53.050 0.060 0.000 0.849 33 N CB -0.383 38.138 38.487 0.056 0.000 1.012 33 N HN -0.190 8.202 8.380 0.022 0.001 0.423 34 L N 0.645 121.881 121.223 0.023 0.000 1.990 34 L HA -0.422 3.918 4.340 0.000 0.000 0.213 34 L C 1.643 178.525 176.870 0.020 0.000 1.072 34 L CA 4.118 58.961 54.840 0.004 0.000 0.755 34 L CB -0.757 41.285 42.059 -0.029 0.000 0.889 34 L HN 0.638 8.693 8.230 0.006 0.178 0.432 35 H N -0.324 118.722 119.070 -0.039 0.000 2.321 35 H HA -0.472 4.058 4.556 -0.043 0.000 0.295 35 H C 1.845 177.169 175.328 -0.007 0.000 1.102 35 H CA 3.808 59.837 56.048 -0.031 0.000 1.266 35 H CB 0.074 29.816 29.762 -0.033 0.000 1.363 35 H HN 0.096 8.449 8.280 0.121 0.000 0.492 36 N N -2.088 116.673 118.700 0.103 0.000 2.142 36 N HA -0.289 4.448 4.740 -0.006 0.000 0.186 36 N C 1.480 176.975 175.510 -0.025 0.000 1.023 36 N CA 2.490 55.563 53.050 0.038 0.000 0.852 36 N CB 0.428 38.975 38.487 0.100 0.000 0.998 36 N HN -0.218 8.097 8.380 0.191 0.179 0.424 37 Q N -1.503 118.299 119.800 0.002 0.000 2.046 37 Q HA -0.158 4.191 4.340 0.015 0.000 0.200 37 Q C 1.133 177.123 176.000 -0.018 0.000 0.975 37 Q CA 2.378 58.186 55.803 0.009 0.000 0.836 37 Q CB 0.700 29.463 28.738 0.041 0.000 0.896 37 Q HN 0.086 8.184 8.270 0.023 0.186 0.428 38 A N -1.979 120.819 122.820 -0.037 0.000 3.030 38 A HA -0.163 4.163 4.320 0.011 0.000 0.273 38 A C -1.199 176.348 177.584 -0.060 0.000 1.841 38 A CA 0.825 52.848 52.037 -0.023 0.000 1.479 38 A CB -1.349 17.648 19.000 -0.006 0.000 1.048 38 A HN 0.168 8.184 8.150 -0.041 0.109 0.612 39 R N -1.342 119.129 120.500 -0.050 0.000 2.437 39 R HA 0.198 4.498 4.340 -0.066 0.000 0.184 39 R C 0.504 176.792 176.300 -0.021 0.000 0.850 39 R CA -0.334 55.731 56.100 -0.058 0.000 1.073 39 R CB 1.490 31.740 30.300 -0.082 0.000 1.336 39 R HN 0.313 8.706 8.270 -0.030 -0.140 0.640 40 S N -0.050 115.643 115.700 -0.011 0.000 2.580 40 S HA -0.127 4.340 4.470 -0.005 0.000 0.266 40 S C 1.578 176.178 174.600 0.001 0.000 1.354 40 S CA 0.237 58.434 58.200 -0.004 0.000 1.008 40 S CB 0.983 64.183 63.200 -0.001 0.000 0.898 40 S HN -0.106 8.524 8.310 -0.011 -0.327 0.555 41 Q N 3.902 123.702 119.800 -0.001 0.000 2.046 41 Q HA -0.202 4.226 4.340 -0.002 -0.089 0.200 41 Q C 2.394 178.395 176.000 0.000 0.000 0.975 41 Q CA 3.607 59.409 55.803 -0.002 0.000 0.836 41 Q CB -0.107 28.627 28.738 -0.007 0.000 0.896 41 Q HN 0.638 8.907 8.270 -0.002 0.000 0.428 42 S N -0.817 114.883 115.700 0.002 0.000 2.372 42 S HA -0.427 4.045 4.470 0.002 0.000 0.227 42 S C 1.155 175.762 174.600 0.012 0.000 1.044 42 S CA 3.722 61.925 58.200 0.005 0.000 1.050 42 S CB -0.705 62.498 63.200 0.005 0.000 0.901 42 S HN -0.149 8.161 8.310 0.001 0.000 0.447 43 D N 1.110 121.519 120.400 0.014 0.000 2.104 43 D HA -0.336 4.318 4.640 0.025 0.000 0.194 43 D C 2.326 178.650 176.300 0.041 0.000 0.994 43 D CA 3.367 57.381 54.000 0.024 0.000 0.830 43 D CB -0.838 39.973 40.800 0.018 0.000 0.959 43 D HN 0.160 8.460 8.370 0.010 0.076 0.452 44 R N -0.648 119.878 120.500 0.044 0.000 2.091 44 R HA -0.313 4.111 4.340 0.140 0.000 0.238 44 R C 2.655 178.978 176.300 0.038 0.000 1.136 44 R CA 3.001 59.142 56.100 0.069 0.000 0.959 44 R CB -0.590 29.729 30.300 0.032 0.000 0.856 44 R HN -0.475 7.813 8.270 0.028 0.000 0.437 45 Q N -0.666 119.140 119.800 0.011 0.000 2.020 45 Q HA -0.247 4.086 4.340 -0.012 0.000 0.202 45 Q C 2.650 178.662 176.000 0.019 0.000 0.982 45 Q CA 2.119 57.924 55.803 0.003 0.000 0.838 45 Q CB -0.983 27.753 28.738 -0.004 0.000 0.899 45 Q HN -0.156 8.032 8.270 0.008 0.087 0.423 46 S N 1.012 116.727 115.700 0.025 0.000 2.359 46 S HA -0.365 4.118 4.470 0.022 0.000 0.224 46 S C 2.067 176.692 174.600 0.041 0.000 1.035 46 S CA 3.642 61.859 58.200 0.028 0.000 1.018 46 S CB -0.391 62.825 63.200 0.026 0.000 0.876 46 S HN 0.413 8.631 8.310 0.022 0.106 0.448 47 A N 1.899 124.753 122.820 0.058 0.000 1.883 47 A HA -0.371 3.981 4.320 0.054 0.000 0.217 47 A C 1.183 178.824 177.584 0.096 0.000 1.186 47 A CA 3.686 55.768 52.037 0.075 0.000 0.624 47 A CB -0.934 18.123 19.000 0.095 0.000 0.822 47 A HN 0.632 8.708 8.150 0.057 0.109 0.444 48 c N 0.369 119.037 118.600 0.114 0.000 2.398 48 c HA -0.366 4.301 4.570 0.161 0.000 0.276 48 c C 2.156 176.279 174.090 0.056 0.000 1.222 48 c CA 2.750 59.139 56.329 0.099 0.000 1.746 48 c CB -2.184 40.342 42.510 0.026 0.000 2.039 48 c HN 0.231 8.420 8.230 0.109 0.107 0.470 49 N N -0.210 118.512 118.700 0.036 0.000 2.084 49 N HA -0.318 4.434 4.740 0.019 0.000 0.190 49 N C 2.180 177.708 175.510 0.029 0.000 1.030 49 N CA 3.903 56.968 53.050 0.025 0.000 0.849 49 N CB -0.399 38.098 38.487 0.017 0.000 1.012 49 N HN 0.124 8.523 8.380 0.033 0.000 0.423 50 c N 1.615 120.236 118.600 0.034 0.000 2.385 50 c HA -0.337 4.248 4.570 0.025 0.000 0.275 50 c C 2.376 176.487 174.090 0.033 0.000 1.207 50 c CA 4.053 60.400 56.329 0.031 0.000 1.760 50 c CB -2.050 40.478 42.510 0.030 0.000 2.051 50 c HN 0.557 8.700 8.230 0.037 0.109 0.467 51 L N -0.315 120.936 121.223 0.046 0.000 1.989 51 L HA -0.377 3.987 4.340 0.041 0.000 0.211 51 L C 1.993 178.888 176.870 0.042 0.000 1.071 51 L CA 3.847 58.717 54.840 0.050 0.000 0.749 51 L CB -0.794 41.312 42.059 0.078 0.000 0.890 51 L HN 0.504 8.769 8.230 0.058 0.000 0.431 52 K N -2.982 117.441 120.400 0.038 0.000 2.281 52 K HA -0.306 4.030 4.320 0.027 0.000 0.203 52 K C 2.713 179.325 176.600 0.019 0.000 1.046 52 K CA 2.881 59.183 56.287 0.025 0.000 0.938 52 K CB -0.669 31.841 32.500 0.017 0.000 0.737 52 K HN 0.327 8.603 8.250 0.043 0.000 0.458 53 G N -1.443 107.369 108.800 0.020 0.000 2.408 53 G HA2 -0.112 3.856 3.960 0.013 0.000 0.213 53 G HA3 -0.112 3.858 3.960 0.017 0.000 0.213 53 G C 0.796 175.708 174.900 0.020 0.000 1.177 53 G CA 1.547 46.657 45.100 0.017 0.000 0.802 53 G HN 0.122 8.300 8.290 0.024 0.126 0.533 54 I N 1.526 122.110 120.570 0.023 0.000 2.315 54 I HA -0.398 3.784 4.170 0.021 0.000 0.233 54 I C 1.595 177.730 176.117 0.029 0.000 1.067 54 I CA 3.673 64.987 61.300 0.023 0.000 1.376 54 I CB 0.191 38.203 38.000 0.021 0.000 1.143 54 I HN 0.242 8.286 8.210 0.025 0.181 0.421 55 A N -1.122 121.718 122.820 0.033 0.000 1.897 55 A HA -0.294 4.048 4.320 0.038 0.000 0.215 55 A C 1.475 179.089 177.584 0.051 0.000 1.181 55 A CA 2.986 55.047 52.037 0.041 0.000 0.620 55 A CB -0.808 18.217 19.000 0.042 0.000 0.821 55 A HN -0.390 7.780 8.150 0.033 0.000 0.443 56 R N -1.928 118.598 120.500 0.044 0.000 2.096 56 R HA -0.317 4.052 4.340 0.048 0.000 0.240 56 R C 2.045 178.367 176.300 0.037 0.000 1.139 56 R CA 2.541 58.663 56.100 0.036 0.000 0.952 56 R CB -0.453 29.857 30.300 0.016 0.000 0.854 56 R HN -0.665 7.628 8.270 0.039 0.000 0.436 57 G N -2.339 106.480 108.800 0.032 0.000 2.446 57 G HA2 -0.232 3.743 3.960 0.024 0.000 0.217 57 G HA3 -0.232 3.745 3.960 0.027 0.000 0.217 57 G C 0.863 175.796 174.900 0.055 0.000 1.168 57 G CA 1.356 46.476 45.100 0.033 0.000 0.771 57 G HN -0.649 7.590 8.290 0.028 0.067 0.551 58 I N 1.519 122.121 120.570 0.054 0.000 2.366 58 I HA -0.300 3.901 4.170 0.053 0.000 0.302 58 I C -0.360 175.815 176.117 0.096 0.000 1.194 58 I CA 0.505 61.840 61.300 0.058 0.000 1.667 58 I CB -1.883 36.138 38.000 0.035 0.000 1.501 58 I HN -0.375 7.782 8.210 0.046 0.081 0.776 59 H N 5.751 124.824 119.070 0.004 0.000 2.352 59 H HA -0.337 4.222 4.556 0.005 0.000 0.299 59 H C 0.568 175.896 175.328 0.000 0.000 1.097 59 H CA 2.265 58.315 56.048 0.003 0.000 1.311 59 H CB 0.676 30.439 29.762 0.002 0.000 1.377 59 H HN -0.334 8.019 8.280 0.174 0.032 0.504 60 N N 0.001 118.649 118.700 -0.087 0.000 2.543 60 N HA -0.124 4.442 4.740 -0.290 0.000 0.289 60 N C -1.264 174.194 175.510 -0.086 0.000 1.223 60 N CA 0.451 53.406 53.050 -0.157 0.000 1.080 60 N CB -0.709 37.720 38.487 -0.096 0.000 1.450 60 N HN -0.100 8.280 8.380 -0.000 0.000 0.501 61 L N 2.189 123.364 121.223 -0.081 0.000 2.710 61 L HA 0.206 4.523 4.340 -0.040 0.000 0.260 61 L C -2.623 174.231 176.870 -0.026 0.000 0.993 61 L CA -0.293 54.528 54.840 -0.031 0.000 0.877 61 L CB 3.734 45.799 42.059 0.010 0.000 1.461 61 L HN -0.259 7.880 8.230 -0.124 0.016 0.413 62 N N 2.568 121.253 118.700 -0.024 0.000 2.898 62 N HA 0.278 5.006 4.740 -0.019 0.000 0.245 62 N C 0.161 175.673 175.510 0.004 0.000 1.185 62 N CA -1.916 51.119 53.050 -0.025 0.000 0.879 62 N CB -0.282 38.165 38.487 -0.067 0.000 1.157 62 N HN 0.046 8.410 8.380 -0.027 0.000 0.503 63 E N 5.337 125.552 120.200 0.027 0.000 2.118 63 E HA -0.449 3.930 4.350 0.049 0.000 0.195 63 E C 0.920 177.546 176.600 0.044 0.000 0.992 63 E CA 3.389 59.815 56.400 0.042 0.000 0.804 63 E CB -0.652 29.077 29.700 0.049 0.000 0.741 63 E HN 0.368 8.746 8.360 0.030 0.000 0.458 64 D N -0.159 120.260 120.400 0.032 0.000 2.144 64 D HA -0.240 4.425 4.640 0.041 0.000 0.200 64 D C 2.015 178.342 176.300 0.044 0.000 0.978 64 D CA 2.853 56.874 54.000 0.034 0.000 0.833 64 D CB 0.159 40.973 40.800 0.023 0.000 0.961 64 D HN -0.311 8.113 8.370 0.023 -0.040 0.470 65 N N 0.077 118.791 118.700 0.024 0.000 2.043 65 N HA -0.365 4.403 4.740 0.047 0.000 0.193 65 N C 1.814 177.442 175.510 0.197 0.000 1.037 65 N CA 2.807 55.879 53.050 0.037 0.000 0.851 65 N CB -0.025 38.377 38.487 -0.143 0.000 1.027 65 N HN -0.205 8.551 8.380 -0.001 -0.376 0.422 66 A N 0.167 123.092 122.820 0.175 0.000 1.986 66 A HA -0.449 4.100 4.320 0.382 0.000 0.220 66 A C 2.035 179.696 177.584 0.128 0.000 1.171 66 A CA 2.981 55.147 52.037 0.215 0.000 0.640 66 A CB -0.676 18.397 19.000 0.122 0.000 0.811 66 A HN -0.220 7.932 8.150 0.096 0.056 0.451 67 R N -1.698 118.856 120.500 0.090 0.000 2.140 67 R HA -0.356 4.005 4.340 0.035 0.000 0.250 67 R C 1.465 177.793 176.300 0.047 0.000 1.150 67 R CA 2.542 58.675 56.100 0.055 0.000 0.966 67 R CB -0.612 29.718 30.300 0.049 0.000 0.869 67 R HN -0.141 8.077 8.270 0.085 0.103 0.445 68 S N -3.049 112.702 115.700 0.086 0.000 2.474 68 S HA -0.090 4.398 4.470 0.029 0.000 0.235 68 S C 0.823 175.398 174.600 -0.043 0.000 0.997 68 S CA 1.927 60.157 58.200 0.050 0.000 0.949 68 S CB 0.181 63.456 63.200 0.126 0.000 0.766 68 S HN -0.285 8.004 8.310 0.143 0.107 0.517 69 I N 1.230 121.749 120.570 -0.086 0.000 2.076 69 I HA -0.284 3.688 4.170 -0.329 0.000 0.237 69 I C -0.608 175.434 176.117 -0.124 0.000 1.059 69 I CA 4.850 66.034 61.300 -0.194 0.000 1.317 69 I CB -2.047 35.838 38.000 -0.192 0.000 1.037 69 I HN 0.142 8.178 8.210 -0.008 0.170 0.398 70 P HA -0.066 4.308 4.420 -0.077 0.000 0.214 70 P C -1.435 175.829 177.300 -0.061 0.000 1.163 70 P CA 2.748 65.807 63.100 -0.068 0.000 0.889 70 P CB -2.174 29.494 31.700 -0.052 0.000 0.790 71 P HA 0.099 4.497 4.420 -0.038 0.000 0.230 71 P C -1.340 175.933 177.300 -0.045 0.000 1.791 71 P CA 0.019 63.096 63.100 -0.037 0.000 1.020 71 P CB -1.694 29.994 31.700 -0.020 0.000 1.977 72 K N -0.007 120.356 120.400 -0.062 0.000 3.183 72 K HA 0.004 4.294 4.320 -0.050 0.000 0.233 72 K C 0.346 176.905 176.600 -0.069 0.000 2.202 72 K CA 0.560 56.806 56.287 -0.069 0.000 1.490 72 K CB 0.553 32.990 32.500 -0.105 0.000 2.493 72 K HN 0.077 8.231 8.250 -0.065 0.056 0.551 73 c N -0.031 118.519 118.600 -0.083 0.000 2.457 73 c HA 0.073 4.605 4.570 -0.064 0.000 0.278 73 c C 0.616 174.671 174.090 -0.059 0.000 1.309 73 c CA 1.053 57.339 56.329 -0.070 0.000 1.735 73 c CB 0.897 43.361 42.510 -0.077 0.000 1.992 73 c HN 0.019 8.189 8.230 -0.099 0.000 0.493 74 G N 1.213 109.977 108.800 -0.061 0.000 2.867 74 G HA2 -0.224 3.705 3.960 -0.050 0.000 0.182 74 G HA3 -0.224 3.706 3.960 -0.050 0.000 0.182 74 G C -1.997 172.862 174.900 -0.068 0.000 1.029 74 G CA -0.136 44.931 45.100 -0.056 0.000 1.093 74 G HN -0.467 7.783 8.290 -0.067 0.000 0.585 75 V N 0.521 120.390 119.914 -0.075 0.000 3.234 75 V HA 0.264 4.313 4.120 -0.119 0.000 0.280 75 V C -2.949 173.091 176.094 -0.091 0.000 1.580 75 V CA -1.407 60.832 62.300 -0.102 0.000 1.032 75 V CB 3.050 34.808 31.823 -0.109 0.000 1.203 75 V HN -0.550 7.600 8.190 -0.067 0.000 0.459 76 N N 2.280 120.914 118.700 -0.110 0.000 2.571 76 N HA 0.163 4.879 4.740 -0.041 0.000 0.273 76 N C -2.223 173.293 175.510 0.009 0.000 1.340 76 N CA -0.785 52.235 53.050 -0.049 0.000 0.789 76 N CB 1.405 39.876 38.487 -0.028 0.000 1.514 76 N HN -0.208 8.063 8.380 -0.183 0.000 0.499 77 L N -2.265 118.980 121.223 0.037 0.000 2.319 77 L HA 0.403 4.850 4.340 0.179 0.000 0.267 77 L C -0.494 176.419 176.870 0.071 0.000 1.011 77 L CA -3.322 51.554 54.840 0.059 0.000 0.818 77 L CB 0.610 42.603 42.059 -0.110 0.000 1.316 77 L HN 0.172 8.406 8.230 0.006 0.000 0.432 78 P HA -0.126 4.365 4.420 0.118 0.000 0.218 78 P C -1.460 175.965 177.300 0.208 0.000 1.149 78 P CA 1.002 64.179 63.100 0.128 0.000 0.817 78 P CB 0.614 32.393 31.700 0.131 0.000 0.785 79 Y N -6.343 113.971 120.300 0.024 0.000 2.597 79 Y HA 0.201 4.764 4.550 0.021 0.000 0.340 79 Y C -0.820 175.094 175.900 0.023 0.000 1.097 79 Y CA -1.838 56.275 58.100 0.020 0.000 1.037 79 Y CB 0.685 39.152 38.460 0.012 0.000 1.305 79 Y HN -0.758 7.388 8.280 -0.217 0.004 0.463 80 T N -1.830 112.744 114.554 0.033 0.000 2.612 80 T HA -0.140 4.139 4.350 -0.119 0.000 0.251 80 T C -0.399 174.235 174.700 -0.110 0.000 1.090 80 T CA 1.085 63.150 62.100 -0.059 0.000 1.198 80 T CB 0.825 69.709 68.868 0.027 0.000 0.878 80 T HN -0.073 8.275 8.240 0.180 0.000 0.401 81 I N -1.161 119.464 120.570 0.092 0.000 2.785 81 I HA 0.099 4.327 4.170 0.096 0.000 0.293 81 I C -1.829 174.405 176.117 0.195 0.000 1.446 81 I CA -0.340 61.028 61.300 0.114 0.000 1.028 81 I CB 2.575 40.599 38.000 0.041 0.000 1.349 81 I HN -0.679 7.628 8.210 0.161 0.000 0.438 82 S N 7.475 123.301 115.700 0.209 0.000 2.849 82 S HA 0.076 4.705 4.470 0.119 -0.088 0.244 82 S C -0.372 174.276 174.600 0.080 0.000 1.297 82 S CA -0.919 57.361 58.200 0.134 0.000 1.241 82 S CB -1.841 61.425 63.200 0.110 0.000 0.958 82 S HN 0.453 8.899 8.310 0.226 0.000 0.489 83 L N -0.083 121.185 121.223 0.074 0.000 2.356 83 L HA -0.009 4.359 4.340 0.046 0.000 0.193 83 L C 0.717 177.615 176.870 0.047 0.000 1.087 83 L CA 1.676 56.549 54.840 0.056 0.000 0.817 83 L CB 0.396 42.492 42.059 0.061 0.000 1.035 83 L HN -0.702 7.500 8.230 0.084 0.078 0.482 84 N N -2.493 116.237 118.700 0.051 0.000 2.275 84 N HA 0.043 4.804 4.740 0.034 0.000 0.236 84 N C -0.506 175.030 175.510 0.044 0.000 1.154 84 N CA 0.521 53.596 53.050 0.042 0.000 0.866 84 N CB 0.410 38.921 38.487 0.041 0.000 1.093 84 N HN -0.072 8.342 8.380 0.058 0.000 0.515 85 I N -1.896 118.707 120.570 0.055 0.000 4.305 85 I HA 0.097 4.292 4.170 0.042 0.000 0.258 85 I C -1.134 175.007 176.117 0.039 0.000 0.792 85 I CA 0.020 61.354 61.300 0.056 0.000 2.590 85 I CB 2.082 40.133 38.000 0.085 0.000 1.507 85 I HN -0.527 7.669 8.210 0.063 0.052 0.504 86 D N -2.392 118.033 120.400 0.040 0.000 2.648 86 D HA 0.126 4.758 4.640 -0.013 0.000 0.244 86 D C -0.980 175.265 176.300 -0.092 0.000 1.244 86 D CA -0.795 53.192 54.000 -0.022 0.000 0.772 86 D CB 1.944 42.716 40.800 -0.046 0.000 1.379 86 D HN -0.255 8.169 8.370 0.090 0.000 0.428 87 c N 2.751 121.282 118.600 -0.115 0.000 2.409 87 c HA -0.188 4.312 4.570 -0.117 0.000 0.288 87 c C 0.471 174.313 174.090 -0.413 0.000 1.395 87 c CA 0.561 56.784 56.329 -0.177 0.000 1.792 87 c CB -1.127 41.322 42.510 -0.102 0.000 1.847 87 c HN 0.371 8.555 8.230 -0.077 0.000 0.534 88 S N -0.279 115.162 115.700 -0.431 0.000 3.608 88 S HA -0.400 3.870 4.470 -0.335 0.000 0.382 88 S C -0.576 173.808 174.600 -0.359 0.000 0.945 88 S CA 0.747 58.621 58.200 -0.542 0.000 1.256 88 S CB -0.844 61.561 63.200 -1.324 0.000 0.913 88 S HN 0.151 8.688 8.310 -0.280 -0.394 0.518 89 R N 1.909 122.289 120.500 -0.201 0.000 4.113 89 R HA -0.110 4.271 4.340 -0.122 -0.114 0.179 89 R C -0.244 176.001 176.300 -0.092 0.000 1.781 89 R CA -0.312 55.714 56.100 -0.124 0.000 1.402 89 R CB -0.995 29.255 30.300 -0.082 0.000 1.375 89 R HN 0.224 8.390 8.270 -0.173 0.000 0.786 90 V N 0.000 119.859 119.914 -0.092 0.000 2.409 90 V HA 0.000 4.091 4.120 -0.048 0.000 0.244 90 V CA 0.000 62.269 62.300 -0.051 0.000 1.235 90 V CB 0.000 31.805 31.823 -0.030 0.000 1.184 90 V HN 0.000 8.080 8.190 -0.120 0.038 0.556