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 1f5y_2_A DATA FIRST_RESID 1 DATA SEQUENCE GSAVGDRcER NEFQcQDGKc ISYKWVcDGS AEcQDGSDES QETcLSVTcK DATA SEQUENCE SGDFScGGRV NRcIPQFWRc DGQVDcDNGS DEQGc 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 2 S N -0.897 114.803 115.700 -0.000 0.000 3.330 2 S HA 0.083 4.554 4.470 0.002 0.000 0.259 2 S C 0.537 175.137 174.600 -0.000 0.000 1.095 2 S CA 0.543 58.744 58.200 0.001 0.000 0.841 2 S CB 2.047 65.248 63.200 0.001 0.000 0.890 2 S HN 0.336 8.645 8.310 -0.002 0.000 0.446 3 A N 2.924 125.743 122.820 -0.002 0.000 2.503 3 A HA 0.085 4.403 4.320 -0.003 0.000 0.263 3 A C -0.016 177.564 177.584 -0.006 0.000 1.360 3 A CA -0.097 51.937 52.037 -0.004 0.000 0.969 3 A CB -0.372 18.625 19.000 -0.005 0.000 1.000 3 A HN -0.216 7.933 8.150 -0.002 0.000 0.530 4 V N -4.288 115.623 119.914 -0.005 0.000 3.096 4 V HA 0.042 4.155 4.120 -0.011 0.000 0.306 4 V C -0.288 175.799 176.094 -0.011 0.000 1.088 4 V CA -0.761 61.534 62.300 -0.008 0.000 1.129 4 V CB 0.653 32.473 31.823 -0.005 0.000 1.014 4 V HN -0.645 7.413 8.190 -0.003 0.129 0.486 5 G N 1.847 110.636 108.800 -0.018 0.000 4.152 5 G HA2 -0.096 3.851 3.960 -0.023 0.000 0.232 5 G HA3 -0.096 3.850 3.960 -0.025 0.000 0.232 5 G C -2.293 172.584 174.900 -0.038 0.000 3.663 5 G CA -0.151 44.933 45.100 -0.025 0.000 0.661 5 G HN 0.211 8.489 8.290 -0.019 0.000 0.251 6 D N -2.195 118.183 120.400 -0.037 0.000 2.472 6 D HA -0.077 4.538 4.640 -0.042 0.000 0.237 6 D C -0.321 175.941 176.300 -0.064 0.000 1.141 6 D CA 0.320 54.294 54.000 -0.044 0.000 0.875 6 D CB 1.116 41.895 40.800 -0.035 0.000 1.192 6 D HN -0.084 8.269 8.370 -0.029 0.000 0.450 7 R N -1.336 119.123 120.500 -0.070 0.000 2.596 7 R HA 0.243 4.623 4.340 -0.113 -0.108 0.216 7 R C -0.802 175.451 176.300 -0.079 0.000 1.348 7 R CA -0.428 55.616 56.100 -0.093 0.000 1.009 7 R CB 2.098 32.337 30.300 -0.101 0.000 1.947 7 R HN 0.004 8.238 8.270 -0.059 0.000 0.526 8 c N -1.998 116.553 118.600 -0.082 0.000 3.318 8 c HA 0.251 4.794 4.570 -0.046 0.000 0.329 8 c C -1.471 172.594 174.090 -0.043 0.000 1.449 8 c CA -0.619 55.677 56.329 -0.056 0.000 1.397 8 c CB 2.621 45.099 42.510 -0.053 0.000 1.810 8 c HN 0.250 8.419 8.230 -0.101 0.000 0.449 9 E N -0.098 120.088 120.200 -0.024 0.000 3.918 9 E HA 0.124 4.465 4.350 -0.016 0.000 0.183 9 E C -1.379 175.220 176.600 -0.002 0.000 1.021 9 E CA -0.179 56.212 56.400 -0.014 0.000 1.431 9 E CB -0.524 29.166 29.700 -0.017 0.000 1.140 9 E HN 0.341 8.689 8.360 -0.020 0.000 0.435 10 R N 2.005 122.510 120.500 0.008 0.000 2.841 10 R HA 0.140 4.483 4.340 0.006 0.000 0.094 10 R C -0.502 175.813 176.300 0.026 0.000 0.721 10 R CA -0.460 55.647 56.100 0.012 0.000 0.544 10 R CB -0.839 29.466 30.300 0.008 0.000 0.458 10 R HN 0.098 8.374 8.270 0.011 0.000 0.334 11 N N -1.401 117.315 118.700 0.028 0.000 2.270 11 N HA 0.012 4.744 4.740 -0.014 0.000 0.198 11 N C -1.289 174.324 175.510 0.173 0.000 1.117 11 N CA -0.038 53.024 53.050 0.022 0.000 0.845 11 N CB 0.716 39.181 38.487 -0.038 0.000 0.980 11 N HN 0.136 8.529 8.380 0.022 0.000 0.486 12 E N -0.979 119.322 120.200 0.169 0.000 2.283 12 E HA 0.127 4.649 4.350 0.287 0.000 0.271 12 E C -1.492 175.237 176.600 0.215 0.000 1.031 12 E CA -1.056 55.459 56.400 0.191 0.000 0.868 12 E CB 1.406 31.114 29.700 0.014 0.000 1.094 12 E HN -0.598 7.756 8.360 0.092 0.062 0.401 13 F N 2.981 122.894 119.950 -0.063 0.000 2.404 13 F HA 0.175 4.631 4.527 -0.119 0.000 0.345 13 F C -1.487 174.211 175.800 -0.170 0.000 1.110 13 F CA -0.281 57.598 58.000 -0.202 0.000 1.130 13 F CB 2.494 41.203 39.000 -0.485 0.000 1.129 13 F HN 0.298 8.681 8.300 0.137 0.000 0.500 14 Q N 7.764 127.050 119.800 -0.857 0.000 2.243 14 Q HA 0.011 4.233 4.340 -0.367 -0.102 0.252 14 Q C -1.201 174.303 176.000 -0.826 0.000 0.909 14 Q CA -0.441 54.987 55.803 -0.625 0.000 0.922 14 Q CB 1.802 30.282 28.738 -0.429 0.000 1.215 14 Q HN 0.181 7.865 8.270 -0.977 0.000 0.427 15 c N 5.944 124.341 118.600 -0.338 0.000 2.480 15 c HA 0.130 4.700 4.570 -0.002 0.000 0.344 15 c C 0.899 174.914 174.090 -0.124 0.000 1.380 15 c CA -1.628 54.628 56.329 -0.122 0.000 2.386 15 c CB 2.890 45.393 42.510 -0.011 0.000 2.210 15 c HN 0.301 8.292 8.230 -0.237 0.097 0.640 16 Q N 0.726 120.506 119.800 -0.033 0.000 2.187 16 Q HA -0.165 4.144 4.340 -0.052 0.000 0.199 16 Q C 0.927 176.907 176.000 -0.033 0.000 0.957 16 Q CA 2.451 58.236 55.803 -0.030 0.000 0.857 16 Q CB 0.064 28.806 28.738 0.007 0.000 0.929 16 Q HN 0.248 8.532 8.270 0.024 0.000 0.453 17 D N -1.130 119.256 120.400 -0.023 0.000 2.317 17 D HA -0.144 4.487 4.640 -0.016 0.000 0.211 17 D C 0.325 176.600 176.300 -0.040 0.000 0.966 17 D CA 1.547 55.534 54.000 -0.020 0.000 0.876 17 D CB 0.533 41.331 40.800 -0.005 0.000 0.927 17 D HN -0.646 7.696 8.370 -0.010 0.022 0.519 18 G N -3.624 105.136 108.800 -0.067 0.000 2.213 18 G HA2 -0.485 3.624 3.960 -0.121 0.000 0.236 18 G HA3 -0.485 3.510 3.960 -0.072 -0.079 0.236 18 G C -1.351 173.492 174.900 -0.095 0.000 0.991 18 G CA -0.079 44.966 45.100 -0.090 0.000 0.629 18 G HN 0.089 8.200 8.290 -0.074 0.135 0.517 19 K N 0.892 121.248 120.400 -0.073 0.000 2.484 19 K HA -0.102 4.295 4.320 -0.069 -0.119 0.280 19 K C -1.065 175.462 176.600 -0.122 0.000 1.013 19 K CA 0.451 56.693 56.287 -0.075 0.000 1.029 19 K CB 0.799 33.277 32.500 -0.038 0.000 0.902 19 K HN -0.359 7.761 8.250 -0.054 0.098 0.481 20 c N 7.706 126.217 118.600 -0.149 0.000 2.265 20 c HA 0.669 5.319 4.570 -0.191 -0.195 0.332 20 c C -0.132 173.738 174.090 -0.366 0.000 1.248 20 c CA -2.084 54.123 56.329 -0.202 0.000 1.727 20 c CB -1.039 41.377 42.510 -0.157 0.000 2.348 20 c HN -0.022 8.134 8.230 -0.124 0.000 0.519 21 I N 5.204 125.512 120.570 -0.437 0.000 2.785 21 I HA 0.405 3.564 4.170 -1.683 0.000 0.302 21 I C -2.058 173.637 176.117 -0.703 0.000 1.069 21 I CA -2.167 58.511 61.300 -1.036 0.000 1.045 21 I CB 3.852 41.423 38.000 -0.715 0.000 1.236 21 I HN 0.818 8.885 8.210 -0.238 0.000 0.429 22 S N 0.469 115.551 115.700 -1.030 0.000 2.681 22 S HA 0.212 4.701 4.470 0.031 0.000 0.270 22 S C 1.362 176.032 174.600 0.117 0.000 1.209 22 S CA -0.425 57.690 58.200 -0.143 0.000 0.988 22 S CB 0.896 64.164 63.200 0.113 0.000 1.006 22 S HN -0.084 6.820 8.310 -2.342 0.000 0.558 23 Y N 2.533 122.889 120.300 0.094 0.000 2.207 23 Y HA -0.407 4.148 4.550 0.008 0.000 0.287 23 Y C 1.782 177.763 175.900 0.135 0.000 1.156 23 Y CA 4.248 62.393 58.100 0.076 0.000 1.182 23 Y CB -0.686 37.804 38.460 0.050 0.000 0.979 23 Y HN 0.873 9.567 8.280 0.690 0.000 0.521 24 K N -2.811 117.805 120.400 0.361 0.000 2.442 24 K HA -0.274 4.139 4.320 0.155 0.000 0.199 24 K C 0.248 176.970 176.600 0.203 0.000 1.044 24 K CA 2.216 58.644 56.287 0.234 0.000 0.941 24 K CB -1.484 31.133 32.500 0.194 0.000 0.759 24 K HN 0.322 8.815 8.250 0.405 0.000 0.472 25 W N -3.706 117.584 121.300 -0.018 0.000 2.539 25 W HA -0.009 4.631 4.660 -0.033 0.000 0.281 25 W C 0.025 176.472 176.519 -0.120 0.000 1.220 25 W CA -0.293 57.023 57.345 -0.049 0.000 1.332 25 W CB 0.540 29.982 29.460 -0.031 0.000 1.095 25 W HN -0.364 7.989 8.180 0.616 0.197 0.571 26 V N -4.885 115.037 119.914 0.013 0.000 2.637 26 V HA -0.197 3.905 4.120 -0.206 -0.106 0.296 26 V C 0.112 176.128 176.094 -0.130 0.000 1.046 26 V CA -0.462 61.711 62.300 -0.211 0.000 1.066 26 V CB 0.089 31.562 31.823 -0.584 0.000 0.968 26 V HN -0.511 7.578 8.190 0.018 0.112 0.483 27 c N 6.082 124.603 118.600 -0.132 0.000 4.165 27 c HA -0.365 4.503 4.570 -0.074 -0.343 0.299 27 c C 0.025 174.085 174.090 -0.050 0.000 1.445 27 c CA 1.332 57.610 56.329 -0.085 0.000 2.029 27 c CB -2.435 40.017 42.510 -0.095 0.000 1.288 27 c HN 0.749 8.764 8.230 -0.161 0.119 0.752 28 D N -0.335 120.041 120.400 -0.039 0.000 2.234 28 D HA -0.146 4.477 4.640 -0.028 0.000 0.205 28 D C 1.102 177.381 176.300 -0.035 0.000 0.962 28 D CA 0.658 54.639 54.000 -0.032 0.000 0.855 28 D CB 0.632 41.412 40.800 -0.033 0.000 0.951 28 D HN -0.473 7.847 8.370 -0.037 0.027 0.500 29 G N -2.978 105.803 108.800 -0.033 0.000 2.902 29 G HA2 -0.209 3.734 3.960 -0.027 0.000 0.215 29 G HA3 -0.209 3.732 3.960 -0.031 0.000 0.215 29 G C -1.096 173.789 174.900 -0.025 0.000 0.976 29 G CA -0.080 45.002 45.100 -0.029 0.000 0.794 29 G HN -0.276 8.239 8.290 -0.032 -0.243 0.557 30 S N 0.162 115.849 115.700 -0.022 0.000 2.656 30 S HA 0.247 4.711 4.470 -0.010 0.000 0.273 30 S C -1.833 172.770 174.600 0.003 0.000 1.168 30 S CA -1.210 56.983 58.200 -0.012 0.000 0.817 30 S CB 1.753 64.943 63.200 -0.018 0.000 1.146 30 S HN -0.210 8.446 8.310 -0.024 -0.360 0.475 31 A N 0.556 123.385 122.820 0.016 0.000 2.316 31 A HA 0.320 4.851 4.320 0.039 -0.188 0.311 31 A C -0.285 177.340 177.584 0.069 0.000 1.339 31 A CA -1.147 50.913 52.037 0.039 0.000 0.960 31 A CB 0.312 19.331 19.000 0.032 0.000 1.152 31 A HN 0.197 8.353 8.150 0.010 0.000 0.547 32 E N 4.164 124.438 120.200 0.123 0.000 2.230 32 E HA -0.153 4.279 4.350 0.136 0.000 0.192 32 E C 1.196 177.927 176.600 0.218 0.000 0.987 32 E CA 2.267 58.791 56.400 0.207 0.000 0.841 32 E CB 0.145 30.099 29.700 0.423 0.000 0.783 32 E HN -0.088 8.692 8.360 0.127 -0.344 0.481 33 c N -1.171 117.528 118.600 0.165 0.000 2.522 33 c HA -0.176 4.468 4.570 0.122 0.000 0.271 33 c C -0.772 173.367 174.090 0.082 0.000 1.425 33 c CA 0.679 57.078 56.329 0.116 0.000 1.751 33 c CB -1.466 41.103 42.510 0.099 0.000 1.775 33 c HN -0.319 8.215 8.230 0.150 -0.215 0.557 34 Q N -2.460 117.385 119.800 0.076 0.000 2.494 34 Q HA -0.390 3.977 4.340 0.045 0.000 0.272 34 Q C -1.310 174.715 176.000 0.041 0.000 1.145 34 Q CA 1.298 57.132 55.803 0.051 0.000 0.943 34 Q CB -2.011 26.756 28.738 0.048 0.000 1.338 34 Q HN -0.241 7.901 8.270 0.087 0.180 0.492 35 D N -2.235 118.192 120.400 0.046 0.000 3.050 35 D HA 0.036 4.694 4.640 0.030 0.000 0.281 35 D C 0.501 176.823 176.300 0.037 0.000 1.246 35 D CA -0.023 54.000 54.000 0.038 0.000 1.073 35 D CB 1.430 42.256 40.800 0.044 0.000 1.382 35 D HN -0.337 8.043 8.370 0.056 0.024 0.433 36 G N -1.337 107.491 108.800 0.046 0.000 2.260 36 G HA2 -0.261 3.716 3.960 0.029 0.000 0.179 36 G HA3 -0.261 3.715 3.960 0.027 0.000 0.179 36 G C 0.412 175.339 174.900 0.044 0.000 1.002 36 G CA 0.080 45.201 45.100 0.035 0.000 0.677 36 G HN 0.068 8.393 8.290 0.060 0.000 0.486 37 S N 1.635 117.382 115.700 0.078 0.000 2.377 37 S HA -0.388 4.154 4.470 0.120 0.000 0.224 37 S C 1.772 176.443 174.600 0.117 0.000 1.042 37 S CA 4.698 62.984 58.200 0.142 0.000 1.086 37 S CB -0.102 63.221 63.200 0.205 0.000 0.995 37 S HN -0.334 8.062 8.310 0.076 -0.041 0.428 38 D N -2.955 117.492 120.400 0.080 0.000 2.263 38 D HA -0.225 3.958 4.640 -0.762 0.000 0.208 38 D C 1.084 177.257 176.300 -0.211 0.000 0.971 38 D CA 2.531 56.380 54.000 -0.252 0.000 0.867 38 D CB -0.832 39.897 40.800 -0.119 0.000 0.929 38 D HN 0.570 9.027 8.370 0.145 0.000 0.492 39 E N -1.494 118.661 120.200 -0.076 0.000 2.481 39 E HA 0.084 4.384 4.350 -0.084 0.000 0.198 39 E C 0.169 176.743 176.600 -0.044 0.000 1.027 39 E CA -0.602 55.762 56.400 -0.059 0.000 0.900 39 E CB -0.256 29.431 29.700 -0.021 0.000 0.993 39 E HN -0.587 7.587 8.360 -0.021 0.173 0.482 40 S N -0.585 115.094 115.700 -0.035 0.000 2.677 40 S HA 0.050 4.514 4.470 -0.010 0.000 0.246 40 S C -1.059 173.528 174.600 -0.022 0.000 1.005 40 S CA -0.221 57.972 58.200 -0.011 0.000 1.062 40 S CB -0.340 62.872 63.200 0.019 0.000 0.778 40 S HN -0.582 7.516 8.310 -0.036 0.189 0.461 41 Q N -2.738 117.029 119.800 -0.054 0.000 2.407 41 Q HA -0.333 3.957 4.340 -0.085 0.000 0.277 41 Q C 1.109 177.084 176.000 -0.041 0.000 1.161 41 Q CA 1.407 57.176 55.803 -0.057 0.000 0.924 41 Q CB -2.199 26.522 28.738 -0.029 0.000 1.318 41 Q HN 0.220 8.313 8.270 -0.068 0.136 0.513 42 E N -2.624 117.548 120.200 -0.047 0.000 2.110 42 E HA -0.212 4.173 4.350 0.059 0.000 0.193 42 E C 0.770 177.388 176.600 0.030 0.000 0.988 42 E CA 2.578 58.999 56.400 0.036 0.000 0.804 42 E CB 0.083 29.881 29.700 0.164 0.000 0.745 42 E HN 0.130 8.401 8.360 -0.081 0.040 0.458 43 T N -3.960 110.540 114.554 -0.092 0.000 3.884 43 T HA 0.074 4.441 4.350 0.028 0.000 0.284 43 T C -1.325 173.321 174.700 -0.090 0.000 0.961 43 T CA -1.475 60.591 62.100 -0.057 0.000 1.071 43 T CB -0.764 68.067 68.868 -0.063 0.000 1.121 43 T HN -0.278 7.817 8.240 -0.207 0.021 0.496 44 c N 1.763 120.316 118.600 -0.079 0.000 2.546 44 c HA -0.009 4.513 4.570 -0.081 0.000 0.275 44 c C 0.338 174.418 174.090 -0.016 0.000 1.393 44 c CA -0.223 56.070 56.329 -0.060 0.000 1.703 44 c CB -0.879 41.598 42.510 -0.056 0.000 1.710 44 c HN -0.401 7.693 8.230 -0.066 0.096 0.581 45 L N -1.184 120.043 121.223 0.005 0.000 2.747 45 L HA 0.044 4.384 4.340 0.000 0.000 0.248 45 L C -0.670 176.212 176.870 0.020 0.000 1.191 45 L CA 0.863 55.710 54.840 0.012 0.000 1.003 45 L CB -2.417 39.656 42.059 0.023 0.000 1.235 45 L HN 0.168 8.291 8.230 0.009 0.112 0.426 46 S N -1.933 113.788 115.700 0.035 0.000 3.733 46 S HA 0.040 4.519 4.470 0.016 0.000 0.178 46 S C -0.789 173.829 174.600 0.031 0.000 1.032 46 S CA -0.404 57.826 58.200 0.049 0.000 1.191 46 S CB 1.613 64.903 63.200 0.149 0.000 1.657 46 S HN -0.923 7.256 8.310 0.026 0.147 0.863 47 V N 3.506 123.452 119.914 0.053 0.000 2.655 47 V HA -0.115 4.018 4.120 0.022 0.000 0.300 47 V C -0.070 176.027 176.094 0.004 0.000 1.044 47 V CA 0.798 63.116 62.300 0.030 0.000 1.095 47 V CB 0.352 32.206 31.823 0.052 0.000 0.952 47 V HN 0.055 8.304 8.190 0.098 0.000 0.485 48 T N 6.457 121.007 114.554 -0.007 0.000 3.398 48 T HA -0.476 3.860 4.350 -0.023 0.000 0.408 48 T C 0.068 174.754 174.700 -0.023 0.000 0.769 48 T CA 1.242 63.331 62.100 -0.019 0.000 2.018 48 T CB -1.006 67.849 68.868 -0.020 0.000 1.703 48 T HN 0.345 8.583 8.240 -0.004 0.000 0.639 49 c N -0.035 118.552 118.600 -0.021 0.000 2.705 49 c HA 0.085 4.805 4.570 -0.021 -0.162 0.348 49 c C 0.002 174.077 174.090 -0.024 0.000 1.386 49 c CA -1.484 54.832 56.329 -0.021 0.000 2.361 49 c CB 2.422 44.921 42.510 -0.018 0.000 2.486 49 c HN -0.302 7.916 8.230 -0.020 0.000 0.728 50 K N 1.720 122.109 120.400 -0.019 0.000 2.889 50 K HA 0.173 4.481 4.320 -0.021 0.000 0.252 50 K C -1.473 175.122 176.600 -0.008 0.000 1.308 50 K CA 0.635 56.912 56.287 -0.017 0.000 0.952 50 K CB -0.398 32.090 32.500 -0.019 0.000 1.341 50 K HN 0.362 8.602 8.250 -0.016 0.000 0.548 51 S N 2.376 118.075 115.700 -0.002 0.000 2.801 51 S HA 0.125 4.600 4.470 0.008 0.000 0.236 51 S C 0.341 174.952 174.600 0.020 0.000 0.852 51 S CA 0.067 58.272 58.200 0.009 0.000 1.089 51 S CB 0.536 63.743 63.200 0.011 0.000 1.376 51 S HN 0.196 8.503 8.310 -0.005 0.000 0.470 52 G N 0.429 109.239 108.800 0.017 0.000 2.196 52 G HA2 -0.233 3.741 3.960 0.024 0.000 0.268 52 G HA3 -0.233 3.751 3.960 0.040 0.000 0.268 52 G C -1.148 173.781 174.900 0.048 0.000 0.975 52 G CA 0.208 45.327 45.100 0.031 0.000 0.648 52 G HN -0.141 8.153 8.290 0.007 0.000 0.538 53 D N -0.490 119.932 120.400 0.036 0.000 2.398 53 D HA 0.060 4.745 4.640 0.074 0.000 0.247 53 D C -0.508 175.835 176.300 0.073 0.000 1.227 53 D CA 0.024 54.054 54.000 0.050 0.000 0.980 53 D CB 0.648 41.453 40.800 0.008 0.000 1.106 53 D HN -0.652 7.651 8.370 0.020 0.079 0.493 54 F N 0.753 120.661 119.950 -0.069 0.000 2.378 54 F HA -0.087 4.422 4.527 -0.029 0.000 0.319 54 F C -1.614 174.149 175.800 -0.062 0.000 1.155 54 F CA 0.717 58.685 58.000 -0.055 0.000 1.157 54 F CB 1.992 40.956 39.000 -0.059 0.000 1.252 54 F HN 0.154 8.557 8.300 0.172 0.000 0.550 55 S N 3.570 118.948 115.700 -0.537 0.000 2.668 55 S HA 0.369 4.975 4.470 -0.050 -0.166 0.277 55 S C -0.763 173.586 174.600 -0.418 0.000 1.170 55 S CA -0.665 57.367 58.200 -0.279 0.000 0.994 55 S CB 2.069 65.130 63.200 -0.231 0.000 1.051 55 S HN 0.044 7.458 8.310 -1.493 0.000 0.484 56 c N 4.320 122.915 118.600 -0.008 0.000 2.413 56 c HA -0.129 4.642 4.570 0.334 0.000 0.278 56 c C 0.740 174.810 174.090 -0.032 0.000 1.224 56 c CA 2.073 58.466 56.329 0.106 0.000 1.732 56 c CB 0.126 42.724 42.510 0.145 0.000 2.050 56 c HN 0.343 8.622 8.230 0.083 0.000 0.463 57 G N -5.351 103.424 108.800 -0.042 0.000 2.360 57 G HA2 -0.058 3.853 3.960 -0.081 0.000 0.276 57 G HA3 -0.058 3.886 3.960 -0.026 0.000 0.276 57 G C -1.782 173.098 174.900 -0.032 0.000 1.256 57 G CA -0.322 44.750 45.100 -0.048 0.000 0.890 57 G HN -0.855 7.418 8.290 -0.027 0.000 0.486 58 G N -1.499 107.286 108.800 -0.025 0.000 2.430 58 G HA2 -0.144 3.802 3.960 -0.023 0.000 0.216 58 G HA3 -0.144 3.805 3.960 -0.019 0.000 0.216 58 G C 0.910 175.805 174.900 -0.010 0.000 1.146 58 G CA 0.524 45.612 45.100 -0.019 0.000 0.793 58 G HN 0.136 8.411 8.290 -0.024 0.000 0.537 59 R N -0.199 120.300 120.500 -0.003 0.000 2.081 59 R HA -0.112 4.229 4.340 0.001 0.000 0.235 59 R C -0.449 175.854 176.300 0.005 0.000 1.131 59 R CA 1.028 57.130 56.100 0.003 0.000 0.960 59 R CB -0.375 29.930 30.300 0.009 0.000 0.856 59 R HN -0.117 8.152 8.270 -0.003 0.000 0.436 60 V N -6.391 113.528 119.914 0.008 0.000 2.623 60 V HA 0.132 4.257 4.120 0.007 0.000 0.304 60 V C -1.457 174.640 176.094 0.005 0.000 1.054 60 V CA -1.511 60.795 62.300 0.011 0.000 0.882 60 V CB 1.783 33.619 31.823 0.021 0.000 1.002 60 V HN -0.646 7.549 8.190 0.008 0.000 0.424 61 N N 6.267 124.967 118.700 0.000 0.000 3.331 61 N HA -0.040 4.689 4.740 -0.017 0.000 0.303 61 N C -0.898 174.611 175.510 -0.002 0.000 1.326 61 N CA -0.658 52.387 53.050 -0.008 0.000 1.207 61 N CB -0.581 37.899 38.487 -0.011 0.000 1.477 61 N HN 0.346 8.727 8.380 0.002 0.000 0.541 62 R N 2.733 123.239 120.500 0.009 0.000 2.215 62 R HA 0.242 4.583 4.340 0.001 0.000 0.336 62 R C -1.027 175.285 176.300 0.021 0.000 0.996 62 R CA -1.864 54.244 56.100 0.013 0.000 0.847 62 R CB 0.434 30.750 30.300 0.026 0.000 1.127 62 R HN -0.660 7.548 8.270 0.016 0.072 0.465 63 c N 7.254 125.849 118.600 -0.008 0.000 2.566 63 c HA 0.288 5.039 4.570 0.017 -0.171 0.393 63 c C -0.328 173.723 174.090 -0.065 0.000 1.309 63 c CA 0.023 56.344 56.329 -0.014 0.000 1.801 63 c CB -1.164 41.326 42.510 -0.032 0.000 2.493 63 c HN 0.556 8.776 8.230 -0.017 0.000 0.575 64 I N 6.199 126.762 120.570 -0.011 0.000 2.525 64 I HA 0.390 4.282 4.170 -0.464 0.000 0.301 64 I C -2.166 173.731 176.117 -0.366 0.000 0.992 64 I CA -4.313 56.832 61.300 -0.258 0.000 1.162 64 I CB 1.013 38.949 38.000 -0.107 0.000 1.332 64 I HN 0.261 8.438 8.210 0.155 0.126 0.458 65 P HA 0.152 4.587 4.420 -0.274 -0.180 0.268 65 P C 0.673 177.751 177.300 -0.370 0.000 1.204 65 P CA -0.445 62.289 63.100 -0.610 0.000 0.768 65 P CB 0.447 31.535 31.700 -1.019 0.000 0.842 66 Q N 5.854 125.643 119.800 -0.017 0.000 2.062 66 Q HA -0.434 4.007 4.340 0.168 0.000 0.209 66 Q C 1.640 177.724 176.000 0.140 0.000 0.996 66 Q CA 3.922 59.800 55.803 0.125 0.000 0.859 66 Q CB -0.124 28.725 28.738 0.185 0.000 0.920 66 Q HN -0.089 8.367 8.270 0.045 -0.159 0.415 67 F N -5.717 114.331 119.950 0.164 0.000 2.529 67 F HA -0.187 4.415 4.527 0.126 0.000 0.297 67 F C 0.492 176.444 175.800 0.253 0.000 1.114 67 F CA 0.121 58.235 58.000 0.190 0.000 1.467 67 F CB -1.440 37.670 39.000 0.184 0.000 1.096 67 F HN -0.175 8.522 8.300 0.663 0.000 0.586 68 W N -1.254 119.690 121.300 -0.592 0.000 3.204 68 W HA -0.054 4.355 4.660 -0.418 0.000 0.249 68 W C -0.172 176.118 176.519 -0.381 0.000 1.322 68 W CA 0.253 57.291 57.345 -0.511 0.000 1.593 68 W CB -1.199 27.910 29.460 -0.585 0.000 1.122 68 W HN -0.324 7.535 8.180 -0.223 0.187 0.710 69 R N -2.166 118.286 120.500 -0.079 0.000 2.539 69 R HA 0.041 4.302 4.340 -0.283 -0.091 0.275 69 R C -0.443 175.828 176.300 -0.049 0.000 1.077 69 R CA -0.919 55.114 56.100 -0.111 0.000 1.097 69 R CB 0.002 30.325 30.300 0.037 0.000 1.018 69 R HN -0.483 7.676 8.270 0.008 0.116 0.483 70 c N 1.205 119.774 118.600 -0.052 0.000 3.943 70 c HA -0.231 4.321 4.570 -0.031 0.000 0.295 70 c C 0.100 174.163 174.090 -0.045 0.000 1.465 70 c CA 1.444 57.756 56.329 -0.029 0.000 2.038 70 c CB -2.202 40.311 42.510 0.005 0.000 1.299 70 c HN 0.829 8.946 8.230 -0.067 0.073 0.709 71 D N 0.883 121.231 120.400 -0.087 0.000 2.340 71 D HA -0.003 4.582 4.640 -0.092 0.000 0.220 71 D C 1.288 177.510 176.300 -0.131 0.000 1.039 71 D CA -0.052 53.874 54.000 -0.124 0.000 0.866 71 D CB 0.229 40.903 40.800 -0.210 0.000 0.913 71 D HN -0.501 7.855 8.370 -0.109 -0.051 0.523 72 G N -0.584 108.158 108.800 -0.096 0.000 2.382 72 G HA2 -0.472 3.452 3.960 -0.061 0.000 0.259 72 G HA3 -0.472 3.441 3.960 -0.078 0.000 0.259 72 G C -0.743 174.099 174.900 -0.098 0.000 1.009 72 G CA 0.940 45.991 45.100 -0.083 0.000 0.625 72 G HN 0.450 8.613 8.290 -0.080 0.078 0.541 73 Q N 1.889 121.603 119.800 -0.142 0.000 2.430 73 Q HA 0.086 4.360 4.340 -0.110 0.000 0.245 73 Q C -1.104 174.828 176.000 -0.114 0.000 1.021 73 Q CA -1.513 54.202 55.803 -0.146 0.000 0.867 73 Q CB 0.747 29.347 28.738 -0.231 0.000 1.210 73 Q HN -0.529 7.568 8.270 -0.176 0.067 0.487 74 V N 7.895 127.769 119.914 -0.068 0.000 2.529 74 V HA -0.227 4.064 4.120 -0.042 -0.197 0.292 74 V C -0.333 175.756 176.094 -0.007 0.000 1.028 74 V CA 1.432 63.711 62.300 -0.035 0.000 1.074 74 V CB 0.361 32.174 31.823 -0.017 0.000 0.958 74 V HN 0.334 8.487 8.190 -0.061 0.000 0.481 75 D N 5.438 125.851 120.400 0.021 0.000 2.531 75 D HA 0.107 4.791 4.640 0.072 0.000 0.263 75 D C -0.303 176.037 176.300 0.066 0.000 1.057 75 D CA 1.248 55.293 54.000 0.075 0.000 0.909 75 D CB 1.896 42.797 40.800 0.168 0.000 1.236 75 D HN 0.577 9.230 8.370 0.004 -0.280 0.494 76 c N 0.195 118.834 118.600 0.064 0.000 2.459 76 c HA 0.087 4.711 4.570 0.089 0.000 0.374 76 c C 0.994 175.122 174.090 0.063 0.000 1.241 76 c CA -0.101 56.281 56.329 0.088 0.000 2.352 76 c CB 0.856 43.461 42.510 0.159 0.000 2.490 76 c HN -0.463 7.954 8.230 0.043 -0.161 0.583 77 D N 1.940 122.375 120.400 0.058 0.000 2.078 77 D HA -0.268 4.392 4.640 0.033 0.000 0.193 77 D C 0.641 176.966 176.300 0.042 0.000 0.990 77 D CA 3.180 57.205 54.000 0.041 0.000 0.827 77 D CB 0.299 41.120 40.800 0.035 0.000 0.975 77 D HN 0.394 8.803 8.370 0.064 0.000 0.451 78 N N -3.131 115.602 118.700 0.054 0.000 2.550 78 N HA -0.127 4.637 4.740 0.039 0.000 0.186 78 N C 0.286 175.834 175.510 0.063 0.000 1.110 78 N CA -0.123 52.959 53.050 0.053 0.000 0.912 78 N CB -0.737 37.785 38.487 0.058 0.000 0.968 78 N HN -0.216 8.201 8.380 0.061 0.000 0.448 79 G N -1.320 107.521 108.800 0.068 0.000 2.379 79 G HA2 -0.306 3.859 3.960 0.042 0.000 0.297 79 G HA3 -0.306 3.671 3.960 0.029 0.000 0.297 79 G C 0.160 175.104 174.900 0.073 0.000 1.004 79 G CA 0.777 45.907 45.100 0.051 0.000 0.921 79 G HN 0.185 8.372 8.290 0.070 0.146 0.511 80 S N -2.775 113.021 115.700 0.160 0.000 2.803 80 S HA -0.145 4.487 4.470 0.155 -0.069 0.226 80 S C -0.100 174.679 174.600 0.297 0.000 0.962 80 S CA 1.078 59.426 58.200 0.248 0.000 0.968 80 S CB -0.068 63.308 63.200 0.294 0.000 0.786 80 S HN -0.555 8.100 8.310 0.184 -0.235 0.527 81 D N -3.465 116.925 120.400 -0.017 0.000 2.500 81 D HA 0.220 4.665 4.640 -0.326 0.000 0.217 81 D C -0.738 175.466 176.300 -0.161 0.000 1.159 81 D CA -0.304 53.487 54.000 -0.350 0.000 0.828 81 D CB -0.098 40.200 40.800 -0.837 0.000 1.039 81 D HN -0.036 8.166 8.370 -0.004 0.166 0.512 82 E N 0.314 120.473 120.200 -0.067 0.000 3.441 82 E HA 0.228 4.544 4.350 -0.056 0.000 0.195 82 E C 2.420 179.014 176.600 -0.010 0.000 1.172 82 E CA 1.216 57.589 56.400 -0.045 0.000 1.457 82 E CB 1.787 31.459 29.700 -0.045 0.000 1.388 82 E HN -0.167 8.013 8.360 -0.029 0.163 0.551 83 Q N -0.455 119.349 119.800 0.006 0.000 2.123 83 Q HA -0.174 4.174 4.340 0.013 0.000 0.199 83 Q C 2.027 178.050 176.000 0.038 0.000 0.966 83 Q CA 2.091 57.906 55.803 0.021 0.000 0.845 83 Q CB 0.572 29.326 28.738 0.026 0.000 0.907 83 Q HN 0.180 8.453 8.270 0.005 0.000 0.439 84 G N -0.950 107.886 108.800 0.061 0.000 3.452 84 G HA2 0.025 4.036 3.960 0.086 0.000 0.258 84 G HA3 0.025 4.179 3.960 0.160 -0.099 0.258 84 G C -1.382 173.573 174.900 0.092 0.000 1.305 84 G CA -1.188 43.973 45.100 0.102 0.000 1.514 84 G HN -0.413 7.905 8.290 0.056 0.006 0.593 85 c N 0.000 118.631 118.600 0.051 0.000 2.653 85 c HA 0.000 4.589 4.570 0.032 0.000 0.325 85 c CA 0.000 56.354 56.329 0.041 0.000 1.963 85 c CB 0.000 42.524 42.510 0.023 0.000 2.134 85 c HN 0.000 8.136 8.230 0.039 0.118 0.568