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 1pcp_1_A DATA FIRST_RESID 1 DATA SEQUENCE EKPAAcRcSR QDPKNRVNcG FPGITSDQcF TSGccFDSQV PGVPWcFKPL DATA SEQUENCE PAQESEEcVM QVSARKNcGY PGISPEDcAA RNccFSDTIP EVPWcFFPMS DATA SEQUENCE VEDcHY 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 E HA 0.000 4.385 4.350 0.059 0.000 0.291 1 E C 0.000 176.656 176.600 0.094 0.000 1.382 1 E CA 0.000 56.440 56.400 0.066 0.000 0.976 1 E CB 0.000 29.738 29.700 0.063 0.000 0.812 2 K N -1.353 119.122 120.400 0.124 0.000 2.214 2 K HA 0.124 4.609 4.320 0.276 0.000 0.381 2 K C -2.285 174.436 176.600 0.203 0.000 1.577 2 K CA -0.194 56.204 56.287 0.185 0.000 1.215 2 K CB 0.331 32.897 32.500 0.109 0.000 1.416 2 K HN 0.247 8.564 8.250 0.112 0.000 0.465 3 P HA 0.042 4.555 4.420 0.154 0.000 0.203 3 P C -1.213 176.234 177.300 0.245 0.000 1.211 3 P CA 0.152 63.376 63.100 0.207 0.000 0.913 3 P CB 0.811 32.619 31.700 0.181 0.000 0.745 4 A N -3.643 119.371 122.820 0.323 0.000 2.524 4 A HA 0.156 4.626 4.320 0.250 0.000 0.303 4 A C -1.829 175.931 177.584 0.294 0.000 1.195 4 A CA -0.509 51.681 52.037 0.255 0.000 0.651 4 A CB 1.310 20.383 19.000 0.122 0.000 1.323 4 A HN -0.418 7.956 8.150 0.372 0.000 0.479 5 A N -3.090 119.708 122.820 -0.035 0.000 2.014 5 A HA 0.243 4.524 4.320 -0.140 -0.045 0.210 5 A C 0.937 178.494 177.584 -0.045 0.000 1.188 5 A CA 2.158 54.073 52.037 -0.204 0.000 0.731 5 A CB 0.444 19.158 19.000 -0.477 0.000 0.858 5 A HN 0.311 8.420 8.150 -0.067 0.000 0.464 6 c N -3.827 114.761 118.600 -0.020 0.000 2.448 6 c HA -0.004 4.548 4.570 -0.031 0.000 0.280 6 c C 1.133 175.220 174.090 -0.005 0.000 1.398 6 c CA 1.402 57.723 56.329 -0.014 0.000 1.774 6 c CB -1.701 40.807 42.510 -0.002 0.000 1.888 6 c HN 0.129 8.350 8.230 -0.015 0.000 0.519 7 R N -3.706 116.821 120.500 0.045 0.000 2.275 7 R HA -0.101 4.231 4.340 -0.014 0.000 0.199 7 R C -0.074 176.249 176.300 0.038 0.000 0.989 7 R CA 1.633 57.757 56.100 0.039 0.000 1.016 7 R CB -1.130 29.227 30.300 0.095 0.000 0.918 7 R HN 0.059 8.346 8.270 0.084 0.033 0.473 8 c N -1.961 116.710 118.600 0.118 0.000 2.853 8 c HA 0.384 5.119 4.570 0.276 0.000 0.270 8 c C 1.874 176.014 174.090 0.083 0.000 2.026 8 c CA 0.743 57.227 56.329 0.258 0.000 1.864 8 c CB 1.284 44.090 42.510 0.494 0.000 1.431 8 c HN -0.171 7.939 8.230 0.114 0.189 0.769 9 S N 2.943 118.637 115.700 -0.010 0.000 2.359 9 S HA -0.333 4.042 4.470 -0.158 0.000 0.222 9 S C 1.621 176.167 174.600 -0.090 0.000 1.038 9 S CA 2.847 60.954 58.200 -0.154 0.000 1.051 9 S CB -0.225 62.760 63.200 -0.357 0.000 0.944 9 S HN 0.326 8.632 8.310 -0.007 0.000 0.433 10 R N 1.608 122.062 120.500 -0.077 0.000 4.609 10 R HA 0.163 4.466 4.340 -0.062 0.000 0.235 10 R C -0.577 175.650 176.300 -0.123 0.000 1.836 10 R CA -1.672 54.385 56.100 -0.073 0.000 1.564 10 R CB -1.910 28.365 30.300 -0.042 0.000 1.382 10 R HN -0.459 7.772 8.270 -0.065 0.000 0.776 11 Q N 0.387 120.064 119.800 -0.206 0.000 1.506 11 Q HA -0.179 3.990 4.340 -0.286 0.000 0.553 11 Q C -1.045 174.808 176.000 -0.245 0.000 0.912 11 Q CA 1.801 57.400 55.803 -0.339 0.000 0.898 11 Q CB 1.427 29.692 28.738 -0.788 0.000 1.064 11 Q HN -0.253 7.813 8.270 -0.198 0.084 0.369 12 D N -5.067 115.179 120.400 -0.258 0.000 2.736 12 D HA 0.239 4.808 4.640 -0.118 0.000 0.223 12 D C -1.887 174.353 176.300 -0.099 0.000 1.231 12 D CA -2.230 51.679 54.000 -0.151 0.000 0.818 12 D CB 2.643 43.358 40.800 -0.141 0.000 1.587 12 D HN -0.102 8.060 8.370 -0.348 0.000 0.463 13 P HA 0.001 4.412 4.420 -0.015 0.000 0.244 13 P C -1.405 175.891 177.300 -0.007 0.000 1.769 13 P CA -0.319 62.768 63.100 -0.022 0.000 1.102 13 P CB -1.146 30.544 31.700 -0.016 0.000 1.937 14 K N 0.560 120.964 120.400 0.008 0.000 4.005 14 K HA -0.197 4.159 4.320 0.060 0.000 0.970 14 K C -1.401 175.206 176.600 0.012 0.000 1.537 14 K CA 0.566 56.871 56.287 0.029 0.000 1.265 14 K CB -2.308 30.208 32.500 0.028 0.000 3.073 14 K HN 0.171 8.400 8.250 0.009 0.026 0.165 15 N N 1.752 120.471 118.700 0.032 0.000 2.181 15 N HA -0.066 4.670 4.740 -0.006 0.000 0.207 15 N C -0.108 175.425 175.510 0.038 0.000 1.182 15 N CA -0.402 52.657 53.050 0.016 0.000 0.893 15 N CB 0.604 39.092 38.487 0.002 0.000 1.032 15 N HN 0.386 8.809 8.380 0.072 0.000 0.513 16 R N -3.743 116.790 120.500 0.055 0.000 3.826 16 R HA -0.231 4.142 4.340 0.055 0.000 0.295 16 R C -2.060 174.269 176.300 0.048 0.000 1.200 16 R CA 1.182 57.311 56.100 0.048 0.000 0.818 16 R CB -1.712 28.606 30.300 0.029 0.000 1.216 16 R HN 0.166 8.476 8.270 0.067 0.000 0.513 17 V N -2.739 117.218 119.914 0.070 0.000 2.876 17 V HA 0.181 4.331 4.120 0.049 0.000 0.312 17 V C -1.602 174.558 176.094 0.109 0.000 1.085 17 V CA -2.490 59.852 62.300 0.069 0.000 0.945 17 V CB 4.427 36.283 31.823 0.054 0.000 1.017 17 V HN -0.535 7.666 8.190 0.094 0.045 0.428 18 N N 1.815 120.561 118.700 0.078 0.000 2.405 18 N HA 0.344 5.308 4.740 0.118 -0.153 0.285 18 N C -1.744 173.801 175.510 0.058 0.000 1.262 18 N CA -1.693 51.399 53.050 0.070 0.000 0.773 18 N CB 2.201 40.696 38.487 0.014 0.000 1.490 18 N HN -0.159 8.253 8.380 0.054 0.000 0.486 19 c N 0.773 119.395 118.600 0.038 0.000 3.359 19 c HA 0.254 4.846 4.570 0.037 0.000 0.258 19 c C -1.679 172.411 174.090 0.001 0.000 1.840 19 c CA -1.190 55.157 56.329 0.031 0.000 1.746 19 c CB -1.285 41.256 42.510 0.052 0.000 3.306 19 c HN 0.474 8.583 8.230 0.006 0.125 0.485 20 G N -0.480 108.309 108.800 -0.017 0.000 3.100 20 G HA2 0.355 4.358 3.960 0.072 0.000 0.174 20 G HA3 0.355 4.207 3.960 -0.181 0.000 0.174 20 G C -2.442 172.501 174.900 0.072 0.000 1.136 20 G CA -0.416 44.670 45.100 -0.023 0.000 0.881 20 G HN -0.299 7.979 8.290 -0.020 0.000 0.616 21 F N -4.718 115.185 119.950 -0.077 0.000 2.643 21 F HA 0.481 4.964 4.527 -0.074 0.000 0.314 21 F C -2.654 173.082 175.800 -0.106 0.000 1.096 21 F CA -4.020 53.931 58.000 -0.081 0.000 0.953 21 F CB 0.405 39.362 39.000 -0.072 0.000 1.345 21 F HN -0.428 7.436 8.300 -0.728 0.000 0.468 22 P HA 0.107 4.392 4.420 -0.224 0.000 0.275 22 P C -0.587 176.742 177.300 0.048 0.000 1.276 22 P CA 0.232 63.289 63.100 -0.071 0.000 0.782 22 P CB -1.065 30.595 31.700 -0.066 0.000 0.851 23 G N 3.786 112.526 108.800 -0.101 0.000 2.205 23 G HA2 -0.317 3.636 3.960 -0.012 0.000 0.180 23 G HA3 -0.317 3.730 3.960 0.145 0.000 0.180 23 G C -0.531 174.353 174.900 -0.028 0.000 1.004 23 G CA -0.387 44.725 45.100 0.021 0.000 0.670 23 G HN 0.149 8.287 8.290 -0.254 0.000 0.496 24 I N -1.061 119.165 120.570 -0.573 0.000 3.543 24 I HA -0.219 3.533 4.170 -0.698 0.000 0.262 24 I C -0.174 175.691 176.117 -0.419 0.000 1.301 24 I CA 1.163 61.922 61.300 -0.901 0.000 1.242 24 I CB 0.740 37.847 38.000 -1.489 0.000 1.402 24 I HN -0.551 7.214 8.210 -0.742 0.000 0.671 25 T N -1.845 112.436 114.554 -0.455 0.000 3.182 25 T HA 0.099 4.309 4.350 -0.233 0.000 0.244 25 T C -0.749 173.512 174.700 -0.731 0.000 0.981 25 T CA 0.413 62.297 62.100 -0.360 0.000 1.182 25 T CB 1.359 70.150 68.868 -0.127 0.000 1.043 25 T HN 0.160 8.128 8.240 -0.453 0.000 0.424 26 S N -1.442 113.872 115.700 -0.643 0.000 7.319 26 S HA -0.179 3.656 4.470 -1.059 0.000 0.043 26 S C 0.260 174.907 174.600 0.079 0.000 1.498 26 S CA 0.918 58.856 58.200 -0.436 0.000 1.012 26 S CB -0.640 62.593 63.200 0.056 0.000 1.020 26 S HN -0.605 7.453 8.310 -0.420 0.000 0.538 27 D N 4.468 124.899 120.400 0.052 0.000 2.160 27 D HA -0.422 4.252 4.640 0.057 0.000 0.189 27 D C 2.243 178.582 176.300 0.066 0.000 1.003 27 D CA 4.154 58.186 54.000 0.053 0.000 0.846 27 D CB -0.252 40.540 40.800 -0.012 0.000 0.949 27 D HN 0.279 8.642 8.370 -0.012 0.000 0.446 28 Q N -2.011 117.797 119.800 0.013 0.000 2.234 28 Q HA -0.296 4.071 4.340 0.044 0.000 0.206 28 Q C 1.801 177.811 176.000 0.017 0.000 0.980 28 Q CA 2.960 58.785 55.803 0.037 0.000 0.869 28 Q CB -0.083 28.708 28.738 0.088 0.000 0.912 28 Q HN 0.168 8.430 8.270 -0.014 0.000 0.436 29 c N -1.590 116.964 118.600 -0.076 0.000 2.485 29 c HA -0.072 4.426 4.570 -0.119 0.000 0.278 29 c C 2.405 176.396 174.090 -0.165 0.000 1.356 29 c CA 1.457 57.681 56.329 -0.174 0.000 1.747 29 c CB -0.940 41.345 42.510 -0.374 0.000 2.001 29 c HN 0.286 8.261 8.230 -0.108 0.190 0.501 30 F N -0.346 119.548 119.950 -0.093 0.000 2.789 30 F HA 0.432 5.211 4.527 -0.045 -0.279 0.300 30 F C 1.215 176.978 175.800 -0.061 0.000 1.132 30 F CA 1.584 59.529 58.000 -0.091 0.000 1.404 30 F CB 0.642 39.513 39.000 -0.215 0.000 1.114 30 F HN 0.609 8.806 8.300 0.217 0.232 0.584 31 T N -1.421 113.193 114.554 0.101 0.000 3.044 31 T HA 0.010 4.495 4.350 0.070 -0.093 0.250 31 T C 0.296 175.022 174.700 0.043 0.000 1.081 31 T CA 1.590 63.728 62.100 0.064 0.000 1.040 31 T CB 0.052 68.949 68.868 0.048 0.000 0.962 31 T HN -0.166 7.949 8.240 0.079 0.172 0.506 32 S N -0.224 115.494 115.700 0.030 0.000 2.597 32 S HA 0.081 4.568 4.470 0.028 0.000 0.224 32 S C 0.581 175.192 174.600 0.019 0.000 0.955 32 S CA -0.237 57.978 58.200 0.024 0.000 0.933 32 S CB -0.547 62.670 63.200 0.028 0.000 0.788 32 S HN -0.508 7.659 8.310 0.018 0.154 0.488 33 G N 0.789 109.604 108.800 0.025 0.000 2.162 33 G HA2 -0.438 3.551 3.960 0.049 0.000 0.260 33 G HA3 -0.438 3.541 3.960 0.031 0.000 0.260 33 G C -0.552 174.356 174.900 0.014 0.000 0.976 33 G CA 0.696 45.815 45.100 0.031 0.000 0.655 33 G HN -0.128 8.102 8.290 0.036 0.082 0.533 34 c N -2.134 116.448 118.600 -0.029 0.000 2.401 34 c HA 0.143 4.715 4.570 0.002 0.000 0.356 34 c C -1.270 172.692 174.090 -0.214 0.000 1.192 34 c CA -0.970 55.324 56.329 -0.058 0.000 2.028 34 c CB 2.400 44.878 42.510 -0.053 0.000 2.344 34 c HN -0.638 7.510 8.230 -0.040 0.058 0.525 35 c N -0.860 117.648 118.600 -0.153 0.000 2.345 35 c HA 0.237 4.262 4.570 -0.908 0.000 0.370 35 c C -1.833 171.916 174.090 -0.569 0.000 1.209 35 c CA 0.602 56.710 56.329 -0.368 0.000 2.133 35 c CB 1.953 44.596 42.510 0.222 0.000 2.293 35 c HN 0.873 9.033 8.230 0.058 0.104 0.544 36 F N 0.985 120.379 119.950 -0.927 0.000 2.605 36 F HA 0.331 4.432 4.527 -1.015 -0.183 0.320 36 F C -2.596 173.057 175.800 -0.245 0.000 1.159 36 F CA -1.111 56.465 58.000 -0.706 0.000 0.999 36 F CB 3.346 42.063 39.000 -0.470 0.000 1.258 36 F HN -0.034 7.814 8.300 -0.753 0.000 0.464 37 D N 4.903 124.684 120.400 -1.032 0.000 3.203 37 D HA 0.050 4.440 4.640 -0.465 -0.029 0.249 37 D C 0.462 176.164 176.300 -0.997 0.000 1.522 37 D CA 0.511 54.118 54.000 -0.655 0.000 1.248 37 D CB 2.574 43.352 40.800 -0.037 0.000 1.126 37 D HN 0.434 7.973 8.370 -1.203 0.110 0.326 38 S N -2.408 112.807 115.700 -0.808 0.000 1.831 38 S HA -0.491 3.057 4.470 -1.537 0.000 0.238 38 S C 0.559 174.541 174.600 -1.030 0.000 0.971 38 S CA 2.528 59.940 58.200 -1.313 0.000 1.450 38 S CB -1.985 60.326 63.200 -1.480 0.000 1.824 38 S HN -0.009 8.004 8.310 -0.495 0.000 0.543 39 Q N 0.496 119.960 119.800 -0.560 0.000 2.250 39 Q HA -0.257 3.892 4.340 -0.319 0.000 0.215 39 Q C 0.368 176.219 176.000 -0.248 0.000 1.002 39 Q CA 2.420 58.035 55.803 -0.313 0.000 0.910 39 Q CB -0.037 28.623 28.738 -0.130 0.000 0.939 39 Q HN 0.087 8.031 8.270 -0.500 0.026 0.416 40 V N 0.610 120.407 119.914 -0.194 0.000 2.353 40 V HA 0.240 4.345 4.120 -0.024 0.000 0.264 40 V C -1.940 174.196 176.094 0.070 0.000 1.049 40 V CA -3.653 58.629 62.300 -0.030 0.000 0.896 40 V CB 0.044 31.906 31.823 0.065 0.000 1.025 40 V HN -0.473 7.818 8.190 -0.198 -0.219 0.475 41 P HA 0.143 4.943 4.420 0.633 0.000 0.280 41 P C 0.546 178.038 177.300 0.320 0.000 1.244 41 P CA -0.035 63.260 63.100 0.325 0.000 0.784 41 P CB 0.479 32.285 31.700 0.177 0.000 0.913 42 G N 3.905 112.936 108.800 0.384 0.000 2.659 42 G HA2 -0.251 3.769 3.960 0.099 0.000 0.212 42 G HA3 -0.251 3.791 3.960 0.136 0.000 0.212 42 G C -0.486 174.492 174.900 0.130 0.000 1.226 42 G CA 0.036 45.238 45.100 0.170 0.000 0.739 42 G HN 0.221 8.850 8.290 0.566 0.000 0.528 43 V N 1.611 121.648 119.914 0.205 0.000 3.697 43 V HA 0.310 4.492 4.120 0.104 0.000 0.285 43 V C -1.795 174.416 176.094 0.195 0.000 1.041 43 V CA -2.135 60.269 62.300 0.173 0.000 1.045 43 V CB -0.838 31.093 31.823 0.179 0.000 1.227 43 V HN -0.675 7.595 8.190 0.244 0.066 0.448 44 P HA 0.093 4.514 4.420 0.001 0.000 0.281 44 P C -0.922 176.534 177.300 0.261 0.000 1.286 44 P CA -0.114 63.065 63.100 0.131 0.000 0.772 44 P CB -0.055 31.721 31.700 0.126 0.000 0.862 45 W N 2.723 123.957 121.300 -0.109 0.000 2.407 45 W HA -0.082 4.451 4.660 -0.284 -0.043 0.305 45 W C 0.455 176.597 176.519 -0.628 0.000 1.196 45 W CA -0.154 57.027 57.345 -0.274 0.000 1.311 45 W CB -0.542 28.861 29.460 -0.095 0.000 1.135 45 W HN -0.025 8.175 8.180 0.034 0.000 0.514 46 c N -2.142 116.384 118.600 -0.123 0.000 2.373 46 c HA 0.499 4.939 4.570 -0.468 -0.151 0.354 46 c C 0.007 173.940 174.090 -0.261 0.000 1.249 46 c CA 0.065 56.216 56.329 -0.297 0.000 1.784 46 c CB -1.562 40.841 42.510 -0.178 0.000 2.408 46 c HN -0.352 7.878 8.230 -0.000 0.000 0.542 47 F N 3.828 123.780 119.950 0.004 0.000 2.980 47 F HA 0.705 5.316 4.527 -0.007 -0.088 0.335 47 F C -2.275 173.499 175.800 -0.042 0.000 1.210 47 F CA -2.939 55.053 58.000 -0.014 0.000 0.986 47 F CB 1.493 40.490 39.000 -0.005 0.000 1.469 47 F HN 0.634 8.344 8.300 -0.815 0.101 0.519 48 K N -1.462 119.129 120.400 0.319 0.000 2.106 48 K HA 0.429 4.830 4.320 0.135 0.000 0.246 48 K C -1.989 174.664 176.600 0.088 0.000 0.987 48 K CA -2.377 53.999 56.287 0.148 0.000 0.904 48 K CB -0.944 31.596 32.500 0.066 0.000 1.071 48 K HN -0.013 8.392 8.250 0.258 0.000 0.453 49 P HA 0.034 4.714 4.420 0.021 -0.248 0.293 49 P C -0.842 176.434 177.300 -0.040 0.000 1.298 49 P CA -1.332 61.781 63.100 0.021 0.000 0.757 49 P CB 0.781 32.514 31.700 0.055 0.000 1.262 50 L N -2.272 118.928 121.223 -0.039 0.000 2.725 50 L HA 0.492 4.793 4.340 -0.066 0.000 0.270 50 L C -2.337 174.510 176.870 -0.038 0.000 1.422 50 L CA -2.941 51.862 54.840 -0.061 0.000 0.770 50 L CB 0.938 42.938 42.059 -0.099 0.000 1.081 50 L HN 0.091 8.314 8.230 -0.011 0.000 0.527 51 P HA 0.146 4.568 4.420 0.003 0.000 0.276 51 P C -1.524 175.760 177.300 -0.026 0.000 1.244 51 P CA -0.891 62.205 63.100 -0.007 0.000 0.801 51 P CB 0.604 32.309 31.700 0.008 0.000 1.006 52 A N -2.320 120.492 122.820 -0.013 0.000 2.861 52 A HA 0.097 4.395 4.320 -0.037 0.000 0.195 52 A C -2.127 175.473 177.584 0.027 0.000 1.370 52 A CA 0.447 52.468 52.037 -0.026 0.000 1.377 52 A CB 0.453 19.400 19.000 -0.089 0.000 1.144 52 A HN 0.166 8.322 8.150 0.010 0.000 0.628 53 Q N -2.867 116.952 119.800 0.032 0.000 2.962 53 Q HA 0.054 4.415 4.340 0.034 0.000 0.270 53 Q C -1.287 174.737 176.000 0.040 0.000 0.949 53 Q CA 0.038 55.873 55.803 0.052 0.000 0.829 53 Q CB 2.600 31.405 28.738 0.112 0.000 1.869 53 Q HN -0.307 7.975 8.270 0.019 0.000 0.494 54 E N 0.337 120.558 120.200 0.035 0.000 2.511 54 E HA -0.011 4.355 4.350 0.026 0.000 0.196 54 E C -0.657 175.966 176.600 0.038 0.000 1.066 54 E CA 0.409 56.827 56.400 0.030 0.000 0.871 54 E CB 0.324 30.037 29.700 0.022 0.000 0.863 54 E HN 0.394 8.775 8.360 0.035 0.000 0.520 55 S N -0.905 114.824 115.700 0.049 0.000 2.594 55 S HA 0.177 4.674 4.470 0.044 0.000 0.296 55 S C -0.812 173.826 174.600 0.063 0.000 1.124 55 S CA -0.558 57.673 58.200 0.051 0.000 1.011 55 S CB 2.427 65.656 63.200 0.049 0.000 1.016 55 S HN -0.490 7.769 8.310 0.058 0.086 0.485 56 E N 6.631 126.865 120.200 0.057 0.000 2.860 56 E HA -0.133 4.255 4.350 0.064 0.000 0.318 56 E C -0.540 176.099 176.600 0.065 0.000 1.481 56 E CA 1.271 57.708 56.400 0.061 0.000 1.613 56 E CB -1.997 27.738 29.700 0.057 0.000 1.279 56 E HN 0.680 9.071 8.360 0.051 0.000 0.489 57 E N -3.528 116.721 120.200 0.082 0.000 2.444 57 E HA 0.191 4.587 4.350 0.077 0.000 0.209 57 E C 0.091 176.778 176.600 0.146 0.000 0.806 57 E CA 0.654 57.109 56.400 0.092 0.000 1.240 57 E CB 1.274 31.019 29.700 0.075 0.000 1.238 57 E HN 0.372 8.703 8.360 0.091 0.084 0.591 58 c N -0.308 118.408 118.600 0.194 0.000 3.400 58 c HA 0.134 4.997 4.570 0.488 0.000 0.290 58 c C -0.629 173.570 174.090 0.181 0.000 1.318 58 c CA 2.344 58.891 56.329 0.363 0.000 1.725 58 c CB 0.376 43.218 42.510 0.553 0.000 2.171 58 c HN -0.738 7.589 8.230 0.161 0.000 0.521 59 V N -1.407 118.559 119.914 0.087 0.000 3.745 59 V HA -0.387 3.824 4.120 -0.013 -0.098 0.517 59 V C -1.675 174.376 176.094 -0.071 0.000 0.682 59 V CA 1.071 63.373 62.300 0.004 0.000 2.056 59 V CB -1.459 30.378 31.823 0.024 0.000 2.462 59 V HN 0.217 8.470 8.190 0.105 0.000 0.513 60 M N -2.512 117.007 119.600 -0.136 0.000 2.913 60 M HA 0.174 4.576 4.480 -0.131 0.000 0.233 60 M C -2.724 173.454 176.300 -0.202 0.000 0.802 60 M CA -0.051 55.136 55.300 -0.188 0.000 0.845 60 M CB 1.439 33.862 32.600 -0.294 0.000 1.644 60 M HN -0.611 7.608 8.290 -0.118 0.000 0.596 61 Q N 0.196 119.902 119.800 -0.157 0.000 2.237 61 Q HA 0.205 4.469 4.340 -0.126 0.000 0.219 61 Q C 0.197 176.114 176.000 -0.138 0.000 0.999 61 Q CA -0.859 54.866 55.803 -0.131 0.000 0.959 61 Q CB 2.378 31.057 28.738 -0.099 0.000 1.173 61 Q HN 0.268 8.456 8.270 -0.136 0.000 0.527 62 V N -0.985 118.869 119.914 -0.099 0.000 2.278 62 V HA -0.099 3.965 4.120 -0.093 0.000 0.235 62 V C -0.967 175.088 176.094 -0.066 0.000 1.281 62 V CA 1.743 63.996 62.300 -0.077 0.000 1.351 62 V CB -2.168 29.628 31.823 -0.044 0.000 1.411 62 V HN 0.198 8.338 8.190 -0.083 0.000 0.491 63 S N 5.510 121.160 115.700 -0.082 0.000 2.026 63 S HA -0.088 4.356 4.470 -0.042 0.000 0.121 63 S C 0.017 174.581 174.600 -0.060 0.000 0.593 63 S CA 1.491 59.657 58.200 -0.057 0.000 1.663 63 S CB -0.123 63.050 63.200 -0.044 0.000 0.929 63 S HN 0.426 8.647 8.310 -0.119 0.018 0.407 64 A N 3.520 126.282 122.820 -0.097 0.000 2.218 64 A HA 0.098 4.395 4.320 -0.038 0.000 0.209 64 A C 0.208 177.724 177.584 -0.113 0.000 1.168 64 A CA 1.350 53.335 52.037 -0.086 0.000 0.804 64 A CB -0.012 18.927 19.000 -0.101 0.000 0.834 64 A HN 0.167 8.127 8.150 -0.125 0.115 0.482 65 R N -2.827 117.558 120.500 -0.192 0.000 2.319 65 R HA 0.024 4.158 4.340 -0.343 0.000 0.204 65 R C -0.145 176.161 176.300 0.011 0.000 0.954 65 R CA -0.204 55.762 56.100 -0.222 0.000 1.066 65 R CB -0.744 29.352 30.300 -0.340 0.000 0.991 65 R HN -0.378 7.731 8.270 -0.183 0.051 0.486 66 K N -1.930 118.474 120.400 0.008 0.000 4.308 66 K HA -0.502 3.834 4.320 0.028 0.000 0.233 66 K C -1.868 174.721 176.600 -0.018 0.000 0.710 66 K CA 2.766 59.068 56.287 0.024 0.000 0.749 66 K CB -0.600 31.959 32.500 0.099 0.000 0.766 66 K HN -0.521 7.624 8.250 -0.009 0.099 0.824 67 N N -3.883 114.758 118.700 -0.098 0.000 4.405 67 N HA -0.057 4.675 4.740 -0.057 -0.027 0.139 67 N C -1.860 173.492 175.510 -0.263 0.000 1.356 67 N CA -0.393 52.590 53.050 -0.112 0.000 1.137 67 N CB -0.734 37.722 38.487 -0.051 0.000 1.715 67 N HN -0.485 7.768 8.380 -0.210 0.000 0.801 68 c N 1.342 119.687 118.600 -0.426 0.000 3.937 68 c HA 0.022 4.102 4.570 -0.817 0.000 0.293 68 c C 0.240 174.239 174.090 -0.151 0.000 1.297 68 c CA 1.504 57.488 56.329 -0.575 0.000 1.770 68 c CB -0.048 42.039 42.510 -0.705 0.000 2.159 68 c HN 0.771 8.714 8.230 -0.314 0.099 0.490 69 G N -0.837 107.896 108.800 -0.112 0.000 2.418 69 G HA2 -0.038 3.998 3.960 0.126 0.000 0.276 69 G HA3 -0.038 3.754 3.960 -0.281 0.000 0.276 69 G C -1.584 173.374 174.900 0.096 0.000 1.442 69 G CA 0.124 45.187 45.100 -0.063 0.000 1.066 69 G HN -0.151 7.933 8.290 -0.163 0.109 0.553 70 Y N -4.575 115.701 120.300 -0.040 0.000 2.562 70 Y HA 0.311 4.807 4.550 -0.090 0.000 0.343 70 Y C -0.691 175.132 175.900 -0.127 0.000 1.025 70 Y CA -4.732 53.323 58.100 -0.075 0.000 1.082 70 Y CB -0.685 37.743 38.460 -0.053 0.000 1.264 70 Y HN -0.108 7.457 8.280 -1.191 0.000 0.478 71 P HA 0.098 4.205 4.420 -0.522 0.000 0.247 71 P C -0.651 176.521 177.300 -0.214 0.000 1.225 71 P CA 0.809 63.722 63.100 -0.312 0.000 0.768 71 P CB 0.172 31.691 31.700 -0.303 0.000 1.020 72 G N -3.116 105.683 108.800 -0.003 0.000 2.944 72 G HA2 0.033 3.992 3.960 -0.003 0.000 0.220 72 G HA3 0.033 4.074 3.960 0.134 0.000 0.220 72 G C -0.958 174.007 174.900 0.109 0.000 1.100 72 G CA -0.820 44.322 45.100 0.070 0.000 0.780 72 G HN 0.125 8.391 8.290 0.137 0.106 0.539 73 I N -0.233 120.341 120.570 0.007 0.000 2.945 73 I HA -0.049 4.136 4.170 0.025 0.000 0.292 73 I C -1.329 174.824 176.117 0.059 0.000 1.093 73 I CA 0.535 61.759 61.300 -0.128 0.000 1.336 73 I CB 0.969 38.488 38.000 -0.801 0.000 1.435 73 I HN -0.595 7.434 8.210 -0.101 0.120 0.593 74 S N 2.907 118.621 115.700 0.023 0.000 2.798 74 S HA 0.528 5.186 4.470 0.313 0.000 0.312 74 S C -2.476 171.905 174.600 -0.365 0.000 1.122 74 S CA -2.570 55.667 58.200 0.061 0.000 0.949 74 S CB 1.072 64.286 63.200 0.023 0.000 1.235 74 S HN 0.057 8.332 8.310 -0.057 0.000 0.552 75 P HA 0.263 3.236 4.420 -2.411 0.000 0.275 75 P C 0.456 177.403 177.300 -0.588 0.000 1.266 75 P CA -0.117 62.251 63.100 -1.220 0.000 0.793 75 P CB 1.019 32.340 31.700 -0.633 0.000 1.074 76 E N -2.875 117.027 120.200 -0.497 0.000 4.665 76 E HA -0.535 3.684 4.350 -0.218 0.000 0.181 76 E C 1.490 177.954 176.600 -0.226 0.000 1.307 76 E CA 3.838 60.080 56.400 -0.264 0.000 2.299 76 E CB -0.817 28.781 29.700 -0.170 0.000 1.862 76 E HN 0.477 8.496 8.360 -0.568 0.000 0.373 77 D N 0.351 120.616 120.400 -0.225 0.000 2.144 77 D HA -0.225 4.353 4.640 -0.104 0.000 0.199 77 D C 1.439 177.637 176.300 -0.170 0.000 0.984 77 D CA 2.871 56.780 54.000 -0.151 0.000 0.834 77 D CB -0.041 40.693 40.800 -0.110 0.000 0.955 77 D HN 0.509 8.659 8.370 -0.245 0.074 0.465 78 c N -0.308 118.122 118.600 -0.283 0.000 2.581 78 c HA -0.261 4.472 4.570 -0.200 -0.283 0.287 78 c C 1.043 175.043 174.090 -0.151 0.000 1.241 78 c CA 3.158 59.349 56.329 -0.230 0.000 1.747 78 c CB -1.366 41.007 42.510 -0.228 0.000 2.090 78 c HN -0.453 7.414 8.230 -0.426 0.107 0.460 79 A N -0.957 121.758 122.820 -0.176 0.000 2.186 79 A HA -0.277 4.121 4.320 -0.076 -0.123 0.219 79 A C 1.301 178.839 177.584 -0.077 0.000 1.159 79 A CA 2.500 54.475 52.037 -0.104 0.000 0.680 79 A CB -0.650 18.290 19.000 -0.101 0.000 0.787 79 A HN 0.050 8.031 8.150 -0.282 0.000 0.467 80 A N -0.900 121.866 122.820 -0.091 0.000 1.849 80 A HA -0.197 4.091 4.320 -0.053 0.000 0.217 80 A C 0.874 178.442 177.584 -0.027 0.000 1.202 80 A CA 2.461 54.463 52.037 -0.057 0.000 0.629 80 A CB 0.191 19.156 19.000 -0.059 0.000 0.834 80 A HN -0.282 7.672 8.150 -0.130 0.118 0.447 81 R N -4.895 115.596 120.500 -0.016 0.000 2.583 81 R HA 0.225 4.572 4.340 0.012 0.000 0.329 81 R C -1.000 175.319 176.300 0.032 0.000 1.166 81 R CA -0.264 55.844 56.100 0.013 0.000 1.264 81 R CB -0.305 30.009 30.300 0.023 0.000 1.324 81 R HN -0.464 7.790 8.270 -0.027 0.000 0.684 82 N N -1.562 117.146 118.700 0.014 0.000 2.504 82 N HA 0.142 4.924 4.740 0.071 0.000 0.115 82 N C -0.863 174.669 175.510 0.036 0.000 1.699 82 N CA 0.209 53.275 53.050 0.026 0.000 1.209 82 N CB 2.494 40.959 38.487 -0.037 0.000 0.989 82 N HN -0.396 7.978 8.380 -0.010 0.000 0.366 83 c N -2.457 116.123 118.600 -0.032 0.000 3.258 83 c HA 0.238 4.812 4.570 0.006 0.000 0.376 83 c C -1.470 172.493 174.090 -0.212 0.000 1.869 83 c CA -1.074 55.219 56.329 -0.060 0.000 1.189 83 c CB 1.820 44.319 42.510 -0.019 0.000 2.230 83 c HN -0.077 8.112 8.230 -0.070 0.000 0.432 84 c N 0.733 119.076 118.600 -0.428 0.000 2.745 84 c HA -0.150 4.221 4.570 -0.333 0.000 0.402 84 c C -1.284 172.394 174.090 -0.687 0.000 1.261 84 c CA 2.927 58.821 56.329 -0.725 0.000 1.908 84 c CB -0.031 41.642 42.510 -1.394 0.000 2.707 84 c HN 0.408 8.429 8.230 -0.349 0.000 0.672 85 F N 2.758 122.402 119.950 -0.511 0.000 2.931 85 F HA 0.309 4.831 4.527 -0.174 -0.099 0.375 85 F C -2.114 173.652 175.800 -0.057 0.000 1.243 85 F CA -0.678 57.197 58.000 -0.208 0.000 1.206 85 F CB 1.784 40.712 39.000 -0.120 0.000 1.643 85 F HN 0.670 8.878 8.300 -0.154 0.000 0.593 86 S N 5.799 121.431 115.700 -0.112 0.000 2.505 86 S HA 0.225 4.570 4.470 -0.209 0.000 0.280 86 S C 0.399 174.662 174.600 -0.560 0.000 1.197 86 S CA -2.333 55.785 58.200 -0.137 0.000 1.138 86 S CB 0.478 63.805 63.200 0.211 0.000 1.010 86 S HN -0.261 8.152 8.310 0.172 0.000 0.480 87 D N 7.105 126.787 120.400 -1.196 0.000 2.355 87 D HA -0.101 2.193 4.640 -3.909 0.000 0.218 87 D C 0.656 176.243 176.300 -1.188 0.000 1.004 87 D CA 0.766 53.340 54.000 -2.377 0.000 0.880 87 D CB -0.365 38.679 40.800 -2.927 0.000 0.911 87 D HN 0.425 8.165 8.370 -1.051 0.000 0.528 88 T N 0.050 114.230 114.554 -0.624 0.000 2.774 88 T HA -0.358 3.810 4.350 -0.303 0.000 0.264 88 T C 0.048 174.593 174.700 -0.258 0.000 1.037 88 T CA 2.701 64.600 62.100 -0.336 0.000 1.152 88 T CB 0.172 68.921 68.868 -0.198 0.000 0.842 88 T HN -0.158 7.707 8.240 -0.530 0.057 0.483 89 I N 2.539 122.960 120.570 -0.249 0.000 2.390 89 I HA 0.365 4.502 4.170 -0.054 0.000 0.283 89 I C -2.459 173.731 176.117 0.123 0.000 1.016 89 I CA -3.481 57.780 61.300 -0.065 0.000 1.151 89 I CB 2.509 40.492 38.000 -0.028 0.000 1.293 89 I HN -0.785 7.201 8.210 -0.336 0.023 0.458 90 P HA 0.153 5.085 4.420 0.854 0.000 0.279 90 P C -0.398 177.060 177.300 0.264 0.000 1.239 90 P CA 0.068 63.419 63.100 0.420 0.000 0.789 90 P CB 0.641 32.511 31.700 0.284 0.000 0.933 91 E N -2.005 118.323 120.200 0.213 0.000 3.424 91 E HA -0.128 4.219 4.350 -0.005 0.000 0.327 91 E C -2.011 174.615 176.600 0.043 0.000 0.851 91 E CA 0.734 57.171 56.400 0.062 0.000 1.165 91 E CB -1.563 28.169 29.700 0.054 0.000 1.573 91 E HN 0.236 8.725 8.360 0.215 0.000 0.399 92 V N -6.481 113.479 119.914 0.077 0.000 3.206 92 V HA 0.591 4.713 4.120 0.003 0.000 0.305 92 V C -2.896 173.196 176.094 -0.004 0.000 1.257 92 V CA -3.417 58.919 62.300 0.060 0.000 1.057 92 V CB 2.626 34.519 31.823 0.117 0.000 1.075 92 V HN -0.759 7.523 8.190 0.152 0.000 0.443 93 P HA 0.130 4.494 4.420 -0.093 0.000 0.277 93 P C -1.089 176.385 177.300 0.290 0.000 1.354 93 P CA -0.430 62.692 63.100 0.037 0.000 0.891 93 P CB -0.689 31.030 31.700 0.031 0.000 1.058 94 W N 2.188 123.481 121.300 -0.012 0.000 2.379 94 W HA -0.083 4.752 4.660 0.048 -0.146 0.307 94 W C 0.711 177.197 176.519 -0.055 0.000 1.200 94 W CA -0.330 56.963 57.345 -0.087 0.000 1.297 94 W CB -0.779 28.384 29.460 -0.495 0.000 1.140 94 W HN -0.529 7.570 8.180 -0.135 0.000 0.507 95 c N -1.357 117.310 118.600 0.112 0.000 2.311 95 c HA 0.782 5.573 4.570 -0.153 -0.313 0.357 95 c C -0.352 173.674 174.090 -0.107 0.000 1.086 95 c CA -0.466 55.825 56.329 -0.063 0.000 1.486 95 c CB -2.388 40.081 42.510 -0.069 0.000 1.974 95 c HN -0.225 8.049 8.230 0.074 0.000 0.508 96 F N 0.775 120.681 119.950 -0.073 0.000 2.579 96 F HA 0.402 4.803 4.527 -0.365 -0.092 0.324 96 F C -1.851 173.899 175.800 -0.084 0.000 1.058 96 F CA -3.267 54.630 58.000 -0.172 0.000 0.944 96 F CB 2.252 41.214 39.000 -0.065 0.000 1.245 96 F HN -0.522 7.039 8.300 -1.077 0.093 0.477 97 F N -1.275 118.830 119.950 0.258 0.000 2.496 97 F HA 0.006 4.578 4.527 0.075 0.000 0.344 97 F C -1.101 174.839 175.800 0.234 0.000 1.155 97 F CA -1.512 56.584 58.000 0.160 0.000 1.302 97 F CB -0.771 38.305 39.000 0.127 0.000 1.159 97 F HN 0.159 8.396 8.300 -0.106 0.000 0.595 98 P HA -0.027 4.562 4.420 0.280 0.000 0.278 98 P C -0.205 177.217 177.300 0.203 0.000 1.238 98 P CA -0.886 62.357 63.100 0.238 0.000 0.794 98 P CB 0.677 32.461 31.700 0.140 0.000 0.955 99 M N 3.239 122.942 119.600 0.172 0.000 2.146 99 M HA -0.324 4.226 4.480 0.116 0.000 0.256 99 M C 0.309 176.655 176.300 0.077 0.000 1.075 99 M CA 2.120 57.487 55.300 0.112 0.000 1.082 99 M CB -1.129 31.520 32.600 0.082 0.000 1.355 99 M HN -0.144 8.258 8.290 0.186 0.000 0.402 100 S N -1.062 114.680 115.700 0.069 0.000 3.292 100 S HA -0.413 4.077 4.470 0.033 0.000 0.360 100 S C -0.712 173.902 174.600 0.023 0.000 0.930 100 S CA 1.373 59.596 58.200 0.037 0.000 1.317 100 S CB -1.203 62.010 63.200 0.022 0.000 0.920 100 S HN 0.168 8.513 8.310 0.081 0.013 0.540 101 V N -2.932 116.996 119.914 0.022 0.000 5.989 101 V HA 0.265 4.389 4.120 0.008 0.000 0.079 101 V C -0.876 175.224 176.094 0.008 0.000 0.875 101 V CA -0.128 62.180 62.300 0.013 0.000 1.165 101 V CB 1.172 33.005 31.823 0.017 0.000 2.011 101 V HN -0.542 7.664 8.190 0.026 0.000 0.555 102 E N -3.623 116.582 120.200 0.008 0.000 4.289 102 E HA -0.352 3.996 4.350 -0.003 0.000 0.375 102 E C -1.336 175.261 176.600 -0.006 0.000 0.624 102 E CA 0.528 56.927 56.400 -0.001 0.000 1.443 102 E CB -1.711 27.990 29.700 0.000 0.000 1.807 102 E HN 0.483 8.849 8.360 0.010 0.000 0.378 103 D N -0.552 119.850 120.400 0.002 0.000 2.434 103 D HA 0.133 4.769 4.640 -0.006 0.000 0.232 103 D C -0.125 176.200 176.300 0.041 0.000 1.166 103 D CA -0.178 53.826 54.000 0.006 0.000 0.830 103 D CB -0.350 40.451 40.800 0.002 0.000 0.960 103 D HN 0.016 8.327 8.370 0.006 0.063 0.497 104 c N -2.209 116.409 118.600 0.030 0.000 2.480 104 c HA 0.094 4.740 4.570 0.127 0.000 0.344 104 c C -0.681 173.456 174.090 0.078 0.000 1.380 104 c CA -0.790 55.570 56.329 0.052 0.000 2.386 104 c CB 0.926 43.416 42.510 -0.033 0.000 2.210 104 c HN 0.222 8.348 8.230 -0.000 0.104 0.640 105 H N -3.212 115.765 119.070 -0.155 0.000 3.001 105 H HA 0.109 4.436 4.556 -0.382 0.000 0.266 105 H C -2.845 172.366 175.328 -0.195 0.000 1.532 105 H CA -0.746 55.163 56.048 -0.232 0.000 1.187 105 H CB 0.177 29.877 29.762 -0.104 0.000 1.881 105 H HN 0.051 8.204 8.280 -0.213 0.000 0.643 106 Y N 0.000 120.313 120.300 0.022 0.000 2.660 106 Y HA 0.000 4.673 4.550 0.205 0.000 0.201 106 Y CA 0.000 58.144 58.100 0.074 0.000 1.940 106 Y CB 0.000 38.374 38.460 -0.143 0.000 1.050 106 Y HN 0.000 8.402 8.280 0.204 0.000 0.758