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 2k7r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEPIGRSLQG VTGRPDFQKR LEQMKEKVMK DQDVQAFLKE NEEVIDQKMI DATA SEQUENCE EKSLNKLYEY IEQSKNCSYC SEDENCNNLL EGYHPKLVVN GRSIDIEYYE DATA SEQUENCE CPVKRK 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 M HA 0.000 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 E N 2.496 122.696 120.200 0.001 0.000 2.376 2 E HA 0.425 4.776 4.350 0.001 0.000 0.236 2 E C -2.524 174.077 176.600 0.001 0.000 0.962 2 E CA -2.500 53.900 56.400 0.001 0.000 0.768 2 E CB -0.589 29.111 29.700 0.001 0.000 1.236 2 E HN -0.173 8.187 8.360 0.001 0.000 0.431 3 P HA 0.036 4.457 4.420 0.001 0.000 0.264 3 P C -0.928 176.373 177.300 0.001 0.000 1.229 3 P CA -0.157 62.943 63.100 0.001 0.000 0.780 3 P CB 0.474 32.175 31.700 0.001 0.000 0.808 4 I N 2.249 122.819 120.570 0.001 0.000 2.353 4 I HA -0.212 3.959 4.170 0.001 0.000 0.248 4 I C 1.634 177.752 176.117 0.001 0.000 1.119 4 I CA 1.235 62.536 61.300 0.001 0.000 1.417 4 I CB 0.007 38.007 38.000 0.001 0.000 1.078 4 I HN 0.069 8.279 8.210 0.001 0.000 0.421 5 G N 1.225 110.025 108.800 0.001 0.000 4.198 5 G HA2 0.241 4.201 3.960 0.001 0.000 0.282 5 G HA3 0.241 4.201 3.960 0.001 0.000 0.282 5 G C -1.315 173.586 174.900 0.001 0.000 1.262 5 G CA -1.041 44.059 45.100 0.001 0.000 1.473 5 G HN 0.042 8.333 8.290 0.001 0.000 0.624 6 R N 1.109 121.609 120.500 0.001 0.000 2.480 6 R HA -0.115 4.226 4.340 0.001 0.000 0.303 6 R C 0.024 176.325 176.300 0.002 0.000 0.985 6 R CA 1.032 57.133 56.100 0.002 0.000 1.051 6 R CB 0.234 30.535 30.300 0.002 0.000 0.935 6 R HN -0.582 7.624 8.270 0.001 0.065 0.410 7 S N 3.313 119.014 115.700 0.002 0.000 2.558 7 S HA -0.078 4.394 4.470 0.003 0.000 0.217 7 S C 0.481 175.083 174.600 0.002 0.000 0.975 7 S CA 0.922 59.124 58.200 0.002 0.000 0.912 7 S CB -0.015 63.187 63.200 0.002 0.000 0.776 7 S HN 0.329 8.640 8.310 0.002 0.000 0.526 8 L N 2.855 124.080 121.223 0.002 0.000 2.416 8 L HA -0.045 4.296 4.340 0.002 0.000 0.243 8 L C -1.522 175.349 176.870 0.003 0.000 1.373 8 L CA -0.114 54.727 54.840 0.002 0.000 1.227 8 L CB -1.386 40.674 42.059 0.002 0.000 1.428 8 L HN -0.430 7.744 8.230 0.002 0.056 0.425 9 Q N 1.659 121.460 119.800 0.003 0.000 2.294 9 Q HA 0.203 4.545 4.340 0.003 0.000 0.264 9 Q C -0.503 175.500 176.000 0.005 0.000 0.992 9 Q CA -1.051 54.754 55.803 0.004 0.000 0.747 9 Q CB 1.436 30.177 28.738 0.004 0.000 1.262 9 Q HN -0.417 7.791 8.270 0.003 0.064 0.452 10 G N 2.550 111.353 108.800 0.005 0.000 2.378 10 G HA2 0.026 3.990 3.960 0.007 0.000 0.255 10 G HA3 0.026 3.989 3.960 0.006 0.000 0.255 10 G C -0.069 174.835 174.900 0.008 0.000 1.270 10 G CA -0.569 44.535 45.100 0.007 0.000 0.876 10 G HN 0.119 8.412 8.290 0.005 0.000 0.521 11 V N 0.599 120.519 119.914 0.010 0.000 2.740 11 V HA 0.095 4.220 4.120 0.009 0.000 0.303 11 V C 0.389 176.490 176.094 0.013 0.000 1.054 11 V CA -0.620 61.687 62.300 0.011 0.000 1.106 11 V CB 1.126 32.958 31.823 0.014 0.000 0.957 11 V HN -0.093 8.103 8.190 0.011 0.000 0.486 12 T N 0.136 114.696 114.554 0.011 0.000 3.007 12 T HA -0.145 4.211 4.350 0.010 0.000 0.270 12 T C 0.945 175.653 174.700 0.014 0.000 1.107 12 T CA 1.194 63.301 62.100 0.011 0.000 1.118 12 T CB 0.008 68.880 68.868 0.008 0.000 0.889 12 T HN 0.123 8.368 8.240 0.009 0.000 0.506 13 G N 2.429 111.239 108.800 0.017 0.000 2.621 13 G HA2 -0.000 3.971 3.960 0.019 0.000 0.306 13 G HA3 -0.000 3.973 3.960 0.021 0.000 0.306 13 G C -1.087 173.835 174.900 0.037 0.000 0.893 13 G CA -0.374 44.739 45.100 0.023 0.000 1.486 13 G HN -0.330 7.922 8.290 0.016 0.047 0.477 14 R N 4.984 125.507 120.500 0.038 0.000 2.718 14 R HA 0.360 4.740 4.340 0.067 0.000 0.266 14 R C -2.077 174.255 176.300 0.053 0.000 1.776 14 R CA -2.584 53.545 56.100 0.048 0.000 1.567 14 R CB -0.122 30.197 30.300 0.031 0.000 1.336 14 R HN -0.649 7.639 8.270 0.030 0.000 0.619 15 P HA 0.115 4.569 4.420 0.056 0.000 0.277 15 P C -0.171 177.186 177.300 0.094 0.000 1.276 15 P CA -1.010 62.140 63.100 0.084 0.000 0.788 15 P CB 0.922 32.682 31.700 0.100 0.000 1.114 16 D N -1.665 118.785 120.400 0.084 0.000 2.263 16 D HA -0.320 4.340 4.640 0.033 0.000 0.208 16 D C 1.529 177.874 176.300 0.075 0.000 0.971 16 D CA 2.584 56.620 54.000 0.061 0.000 0.867 16 D CB -0.254 40.576 40.800 0.050 0.000 0.929 16 D HN 0.184 8.599 8.370 0.075 0.000 0.492 17 F N -0.224 119.716 119.950 -0.017 0.000 2.120 17 F HA -0.385 4.127 4.527 -0.026 0.000 0.300 17 F C 0.921 176.703 175.800 -0.030 0.000 1.095 17 F CA 2.956 60.942 58.000 -0.023 0.000 1.249 17 F CB -0.007 38.982 39.000 -0.019 0.000 0.995 17 F HN -0.311 8.113 8.300 0.258 0.030 0.480 18 Q N -1.657 118.142 119.800 -0.001 0.000 2.230 18 Q HA -0.303 3.906 4.340 -0.218 0.000 0.202 18 Q C 1.866 177.780 176.000 -0.143 0.000 0.963 18 Q CA 3.339 59.083 55.803 -0.098 0.000 0.866 18 Q CB -0.931 27.822 28.738 0.025 0.000 0.931 18 Q HN -0.039 8.204 8.270 0.150 0.117 0.452 19 K N 0.114 120.456 120.400 -0.095 0.000 2.097 19 K HA -0.329 3.948 4.320 -0.071 0.000 0.206 19 K C 2.763 179.280 176.600 -0.139 0.000 1.049 19 K CA 3.193 59.428 56.287 -0.086 0.000 0.933 19 K CB -0.549 31.925 32.500 -0.043 0.000 0.717 19 K HN -0.715 7.378 8.250 -0.049 0.127 0.442 20 R N -1.391 118.988 120.500 -0.200 0.000 2.066 20 R HA -0.346 3.877 4.340 -0.195 0.000 0.232 20 R C 2.021 178.112 176.300 -0.349 0.000 1.131 20 R CA 3.354 59.297 56.100 -0.262 0.000 0.955 20 R CB -0.255 29.867 30.300 -0.296 0.000 0.851 20 R HN -0.340 7.737 8.270 -0.190 0.080 0.432 21 L N 1.009 121.957 121.223 -0.458 0.000 1.990 21 L HA -0.307 3.760 4.340 -0.455 0.000 0.213 21 L C 1.476 178.199 176.870 -0.246 0.000 1.072 21 L CA 3.393 57.980 54.840 -0.423 0.000 0.755 21 L CB -0.109 41.669 42.059 -0.469 0.000 0.889 21 L HN 0.329 8.065 8.230 -0.542 0.169 0.432 22 E N -3.223 116.869 120.200 -0.180 0.000 2.208 22 E HA -0.437 3.856 4.350 -0.095 0.000 0.193 22 E C 2.327 178.868 176.600 -0.099 0.000 0.988 22 E CA 2.621 58.955 56.400 -0.110 0.000 0.828 22 E CB -0.697 28.959 29.700 -0.074 0.000 0.763 22 E HN 0.482 8.622 8.360 -0.186 0.109 0.478 23 Q N 1.018 120.744 119.800 -0.124 0.000 2.020 23 Q HA -0.179 4.130 4.340 -0.050 0.000 0.198 23 Q C 2.448 178.385 176.000 -0.106 0.000 0.974 23 Q CA 2.834 58.581 55.803 -0.092 0.000 0.829 23 Q CB 0.017 28.700 28.738 -0.091 0.000 0.894 23 Q HN -0.579 7.484 8.270 -0.155 0.115 0.433 24 M N -1.434 118.012 119.600 -0.256 0.000 2.175 24 M HA -0.296 4.001 4.480 -0.305 0.000 0.264 24 M C 1.897 178.120 176.300 -0.128 0.000 1.063 24 M CA 3.717 58.779 55.300 -0.397 0.000 1.119 24 M CB -0.257 31.817 32.600 -0.876 0.000 1.377 24 M HN 0.502 8.503 8.290 -0.303 0.108 0.415 25 K N 0.244 120.573 120.400 -0.119 0.000 2.020 25 K HA -0.403 3.899 4.320 -0.031 0.000 0.212 25 K C 2.017 178.618 176.600 0.002 0.000 1.050 25 K CA 3.240 59.499 56.287 -0.047 0.000 0.929 25 K CB -0.559 31.906 32.500 -0.058 0.000 0.714 25 K HN 0.038 8.186 8.250 -0.169 0.000 0.443 26 E N -1.693 118.506 120.200 -0.002 0.000 2.047 26 E HA -0.258 4.105 4.350 0.021 0.000 0.191 26 E C 1.911 178.545 176.600 0.057 0.000 0.987 26 E CA 2.450 58.864 56.400 0.022 0.000 0.799 26 E CB 0.023 29.730 29.700 0.011 0.000 0.752 26 E HN -0.555 7.789 8.360 -0.028 0.000 0.449 27 K N -2.053 118.401 120.400 0.090 0.000 2.074 27 K HA -0.279 4.109 4.320 0.113 0.000 0.209 27 K C 2.864 179.562 176.600 0.163 0.000 1.048 27 K CA 2.109 58.490 56.287 0.157 0.000 0.926 27 K CB 0.057 32.752 32.500 0.326 0.000 0.713 27 K HN -0.152 8.028 8.250 0.064 0.109 0.444 28 V N -0.677 119.351 119.914 0.190 0.000 2.343 28 V HA -0.410 3.818 4.120 0.179 0.000 0.247 28 V C 1.921 178.081 176.094 0.110 0.000 1.051 28 V CA 3.903 66.303 62.300 0.167 0.000 1.036 28 V CB 0.113 32.034 31.823 0.163 0.000 0.654 28 V HN 0.380 8.574 8.190 0.185 0.107 0.451 29 M N -3.349 116.301 119.600 0.083 0.000 2.639 29 M HA -0.069 4.452 4.480 0.068 0.000 0.220 29 M C -0.095 176.239 176.300 0.057 0.000 1.155 29 M CA 1.676 57.014 55.300 0.063 0.000 1.003 29 M CB -0.841 31.785 32.600 0.044 0.000 1.725 29 M HN -0.586 7.675 8.290 0.078 0.076 0.489 30 K N -1.901 118.538 120.400 0.065 0.000 2.412 30 K HA 0.141 4.487 4.320 0.044 0.000 0.202 30 K C -0.695 175.936 176.600 0.052 0.000 1.102 30 K CA -0.796 55.522 56.287 0.052 0.000 1.027 30 K CB 1.412 33.943 32.500 0.050 0.000 0.931 30 K HN -0.566 7.503 8.250 0.080 0.229 0.557 31 D N 0.272 120.711 120.400 0.065 0.000 2.264 31 D HA 0.037 4.702 4.640 0.042 0.000 0.249 31 D C 0.752 177.095 176.300 0.072 0.000 1.070 31 D CA 0.188 54.225 54.000 0.062 0.000 0.912 31 D CB 1.997 42.842 40.800 0.075 0.000 1.193 31 D HN -0.756 7.661 8.370 0.078 0.000 0.427 32 Q N 3.829 123.666 119.800 0.061 0.000 2.137 32 Q HA -0.200 4.175 4.340 0.059 0.000 0.198 32 Q C 1.888 177.943 176.000 0.091 0.000 0.960 32 Q CA 2.900 58.741 55.803 0.063 0.000 0.847 32 Q CB -0.045 28.721 28.738 0.047 0.000 0.915 32 Q HN 0.444 8.742 8.270 0.047 0.000 0.448 33 D N 0.115 120.585 120.400 0.116 0.000 2.117 33 D HA -0.238 4.492 4.640 0.149 0.000 0.198 33 D C 1.968 178.396 176.300 0.214 0.000 0.982 33 D CA 3.083 57.186 54.000 0.173 0.000 0.828 33 D CB 0.403 41.333 40.800 0.217 0.000 0.967 33 D HN -0.127 8.598 8.370 0.098 -0.296 0.464 34 V N 0.818 120.855 119.914 0.205 0.000 2.332 34 V HA -0.588 3.663 4.120 0.217 0.000 0.248 34 V C 2.122 178.317 176.094 0.169 0.000 1.055 34 V CA 3.775 66.192 62.300 0.195 0.000 1.038 34 V CB -0.088 31.830 31.823 0.158 0.000 0.651 34 V HN -0.767 7.722 8.190 0.187 -0.187 0.450 35 Q N -1.570 118.301 119.800 0.118 0.000 2.061 35 Q HA -0.407 3.972 4.340 0.066 0.000 0.204 35 Q C 2.355 178.399 176.000 0.074 0.000 0.984 35 Q CA 2.979 58.829 55.803 0.079 0.000 0.846 35 Q CB -1.078 27.695 28.738 0.059 0.000 0.902 35 Q HN -0.526 7.811 8.270 0.112 0.000 0.421 36 A N -0.378 122.501 122.820 0.097 0.000 1.883 36 A HA -0.267 4.082 4.320 0.049 0.000 0.217 36 A C 2.097 179.740 177.584 0.099 0.000 1.186 36 A CA 2.880 54.968 52.037 0.087 0.000 0.624 36 A CB -0.793 18.267 19.000 0.101 0.000 0.822 36 A HN -0.513 7.702 8.150 0.109 0.000 0.444 37 F N -0.414 119.540 119.950 0.007 0.000 2.134 37 F HA -0.368 4.147 4.527 -0.021 0.000 0.299 37 F C 1.497 177.282 175.800 -0.026 0.000 1.097 37 F CA 3.213 61.201 58.000 -0.020 0.000 1.264 37 F CB 0.397 39.365 39.000 -0.052 0.000 1.001 37 F HN -0.076 8.398 8.300 0.289 0.000 0.479 38 L N -1.792 119.391 121.223 -0.065 0.000 1.989 38 L HA -0.454 3.735 4.340 -0.252 0.000 0.211 38 L C 1.387 178.137 176.870 -0.200 0.000 1.071 38 L CA 3.155 57.903 54.840 -0.153 0.000 0.749 38 L CB -0.710 41.343 42.059 -0.009 0.000 0.890 38 L HN 0.378 8.577 8.230 0.128 0.108 0.431 39 K N -6.115 114.214 120.400 -0.118 0.000 2.288 39 K HA -0.133 4.284 4.320 -0.097 -0.155 0.201 39 K C 2.944 179.464 176.600 -0.133 0.000 1.048 39 K CA 1.680 57.907 56.287 -0.100 0.000 0.956 39 K CB -0.102 32.368 32.500 -0.049 0.000 0.746 39 K HN -0.566 7.645 8.250 -0.065 0.000 0.461 40 E N 1.664 121.759 120.200 -0.175 0.000 2.051 40 E HA -0.212 4.073 4.350 -0.108 0.000 0.192 40 E C 1.175 177.632 176.600 -0.237 0.000 0.991 40 E CA 2.348 58.643 56.400 -0.175 0.000 0.799 40 E CB 0.149 29.758 29.700 -0.151 0.000 0.748 40 E HN -0.263 7.873 8.360 -0.173 0.120 0.449 41 N N -2.455 115.999 118.700 -0.410 0.000 2.328 41 N HA 0.179 4.776 4.740 -0.238 0.000 0.247 41 N C -0.379 174.966 175.510 -0.276 0.000 1.165 41 N CA 0.035 52.862 53.050 -0.371 0.000 0.873 41 N CB 0.752 38.898 38.487 -0.569 0.000 1.125 41 N HN -0.264 7.779 8.380 -0.561 0.000 0.513 42 E N -0.539 119.534 120.200 -0.211 0.000 2.338 42 E HA -0.298 3.953 4.350 -0.148 0.010 0.197 42 E C 0.255 176.796 176.600 -0.097 0.000 1.007 42 E CA 2.602 58.918 56.400 -0.140 0.000 0.849 42 E CB -0.609 29.029 29.700 -0.103 0.000 0.774 42 E HN -0.788 7.279 8.360 -0.203 0.171 0.506 43 E N -1.106 119.038 120.200 -0.093 0.000 2.208 43 E HA -0.163 4.155 4.350 -0.053 0.000 0.193 43 E C 0.407 176.971 176.600 -0.060 0.000 0.988 43 E CA 1.873 58.234 56.400 -0.065 0.000 0.828 43 E CB -0.009 29.657 29.700 -0.058 0.000 0.763 43 E HN 0.136 8.392 8.360 -0.110 0.039 0.478 44 V N -1.854 118.013 119.914 -0.078 0.000 2.672 44 V HA -0.100 3.994 4.120 -0.042 0.000 0.242 44 V C 0.794 176.856 176.094 -0.052 0.000 1.059 44 V CA 1.232 63.496 62.300 -0.059 0.000 1.081 44 V CB 1.328 33.114 31.823 -0.062 0.000 0.752 44 V HN -0.400 7.558 8.190 -0.108 0.168 0.472 45 I N 0.021 120.544 120.570 -0.078 0.000 2.519 45 I HA -0.214 3.941 4.170 -0.025 0.000 0.287 45 I C -0.727 175.368 176.117 -0.036 0.000 1.047 45 I CA 0.397 61.666 61.300 -0.053 0.000 1.381 45 I CB 0.665 38.616 38.000 -0.081 0.000 1.417 45 I HN -0.220 7.811 8.210 -0.118 0.108 0.540 46 D N 4.716 125.107 120.400 -0.015 0.000 2.340 46 D HA 0.238 4.868 4.640 -0.016 0.000 0.243 46 D C 0.760 177.059 176.300 -0.001 0.000 0.988 46 D CA -1.828 52.166 54.000 -0.010 0.000 0.959 46 D CB 2.971 43.768 40.800 -0.005 0.000 1.226 46 D HN -0.167 8.200 8.370 -0.005 0.000 0.509 47 Q N 0.630 120.429 119.800 -0.001 0.000 2.096 47 Q HA -0.390 3.954 4.340 0.006 0.000 0.204 47 Q C 2.251 178.257 176.000 0.010 0.000 0.982 47 Q CA 3.843 59.648 55.803 0.004 0.000 0.850 47 Q CB 0.208 28.948 28.738 0.002 0.000 0.901 47 Q HN 0.457 8.724 8.270 -0.004 0.000 0.422 48 K N -1.951 118.454 120.400 0.009 0.000 2.097 48 K HA -0.220 4.108 4.320 0.013 0.000 0.205 48 K C 2.056 178.666 176.600 0.017 0.000 1.050 48 K CA 2.885 59.179 56.287 0.013 0.000 0.938 48 K CB -0.091 32.415 32.500 0.011 0.000 0.718 48 K HN -0.059 8.554 8.250 0.006 -0.360 0.442 49 M N 1.120 120.731 119.600 0.017 0.000 2.149 49 M HA -0.356 4.138 4.480 0.024 0.000 0.261 49 M C 1.894 178.214 176.300 0.033 0.000 1.064 49 M CA 3.550 58.864 55.300 0.024 0.000 1.102 49 M CB -0.097 32.517 32.600 0.023 0.000 1.369 49 M HN -0.359 7.865 8.290 0.012 0.074 0.408 50 I N -1.376 119.213 120.570 0.032 0.000 2.179 50 I HA -0.523 3.679 4.170 0.053 0.000 0.242 50 I C 1.993 178.130 176.117 0.033 0.000 1.088 50 I CA 3.035 64.359 61.300 0.040 0.000 1.357 50 I CB -1.311 36.711 38.000 0.037 0.000 1.051 50 I HN -0.352 7.772 8.210 0.025 0.101 0.409 51 E N -1.999 118.216 120.200 0.024 0.000 2.152 51 E HA -0.283 4.075 4.350 0.013 0.000 0.192 51 E C 3.255 179.871 176.600 0.026 0.000 0.983 51 E CA 2.549 58.960 56.400 0.019 0.000 0.818 51 E CB -0.320 29.389 29.700 0.015 0.000 0.758 51 E HN -0.668 7.630 8.360 0.022 0.076 0.467 52 K N -0.237 120.179 120.400 0.028 0.000 2.062 52 K HA -0.129 4.211 4.320 0.034 0.000 0.205 52 K C 2.015 178.635 176.600 0.033 0.000 1.051 52 K CA 1.848 58.154 56.287 0.031 0.000 0.941 52 K CB 0.095 32.611 32.500 0.027 0.000 0.719 52 K HN 0.179 8.351 8.250 0.026 0.094 0.440 53 S N -0.959 114.761 115.700 0.033 0.000 2.660 53 S HA 0.145 4.634 4.470 0.032 0.000 0.227 53 S C 0.103 174.727 174.600 0.041 0.000 0.948 53 S CA -0.053 58.166 58.200 0.033 0.000 0.948 53 S CB -0.664 62.553 63.200 0.028 0.000 0.779 53 S HN -0.012 8.214 8.310 0.034 0.105 0.487 54 L N 2.670 123.918 121.223 0.042 0.000 1.990 54 L HA -0.423 3.990 4.340 0.057 -0.039 0.213 54 L C 1.148 178.069 176.870 0.084 0.000 1.072 54 L CA 3.612 58.481 54.840 0.048 0.000 0.755 54 L CB -0.289 41.776 42.059 0.010 0.000 0.889 54 L HN -0.852 7.185 8.230 0.036 0.214 0.432 55 N N -2.898 115.845 118.700 0.072 0.000 2.061 55 N HA -0.408 4.405 4.740 0.122 0.000 0.193 55 N C 2.076 177.661 175.510 0.124 0.000 1.030 55 N CA 3.266 56.378 53.050 0.102 0.000 0.856 55 N CB -1.033 37.500 38.487 0.077 0.000 1.023 55 N HN 0.342 8.754 8.380 0.053 0.000 0.424 56 K N 0.483 120.931 120.400 0.080 0.000 2.002 56 K HA -0.245 4.116 4.320 0.068 0.000 0.209 56 K C 2.320 178.964 176.600 0.074 0.000 1.048 56 K CA 2.618 58.940 56.287 0.058 0.000 0.930 56 K CB -0.528 31.977 32.500 0.008 0.000 0.714 56 K HN -0.274 7.931 8.250 0.062 0.082 0.438 57 L N -1.163 120.096 121.223 0.059 0.000 2.131 57 L HA -0.319 4.005 4.340 -0.027 0.000 0.210 57 L C 2.350 179.331 176.870 0.185 0.000 1.092 57 L CA 3.125 58.005 54.840 0.068 0.000 0.759 57 L CB -0.563 41.526 42.059 0.050 0.000 0.903 57 L HN 0.091 8.352 8.230 0.052 0.000 0.435 58 Y N 0.165 120.501 120.300 0.059 0.000 2.220 58 Y HA -0.483 4.101 4.550 0.057 0.000 0.291 58 Y C 1.638 177.573 175.900 0.059 0.000 1.129 58 Y CA 3.415 61.546 58.100 0.053 0.000 1.161 58 Y CB 0.395 38.869 38.460 0.024 0.000 0.997 58 Y HN 0.563 8.883 8.280 0.263 0.117 0.522 59 E N -0.188 120.079 120.200 0.112 0.000 2.150 59 E HA -0.459 3.874 4.350 -0.029 0.000 0.193 59 E C 2.060 178.665 176.600 0.009 0.000 0.985 59 E CA 2.622 59.042 56.400 0.034 0.000 0.814 59 E CB -0.116 29.636 29.700 0.087 0.000 0.752 59 E HN -0.167 8.312 8.360 0.198 0.000 0.466 60 Y N -0.175 120.073 120.300 -0.086 0.000 2.097 60 Y HA -0.400 4.079 4.550 -0.118 0.000 0.282 60 Y C 1.208 177.030 175.900 -0.131 0.000 1.152 60 Y CA 3.669 61.701 58.100 -0.113 0.000 1.136 60 Y CB 0.281 38.672 38.460 -0.115 0.000 0.975 60 Y HN -0.202 7.994 8.280 0.192 0.199 0.498 61 I N -6.401 114.119 120.570 -0.083 0.000 2.617 61 I HA -0.247 3.758 4.170 -0.275 0.000 0.256 61 I C 1.033 177.000 176.117 -0.251 0.000 1.167 61 I CA 1.762 62.949 61.300 -0.190 0.000 1.469 61 I CB 0.403 38.352 38.000 -0.084 0.000 1.098 61 I HN -0.778 7.465 8.210 0.056 0.000 0.436 62 E N -0.941 119.082 120.200 -0.296 0.000 2.152 62 E HA -0.206 3.974 4.350 -0.284 0.000 0.192 62 E C 0.749 177.240 176.600 -0.182 0.000 0.983 62 E CA 1.397 57.627 56.400 -0.284 0.000 0.818 62 E CB 0.221 29.703 29.700 -0.363 0.000 0.758 62 E HN -0.476 7.584 8.360 -0.290 0.126 0.467 63 Q N -1.448 118.251 119.800 -0.169 0.000 2.308 63 Q HA 0.035 4.319 4.340 -0.094 0.000 0.207 63 Q C 0.206 176.112 176.000 -0.158 0.000 1.035 63 Q CA -0.334 55.392 55.803 -0.127 0.000 1.008 63 Q CB 0.914 29.600 28.738 -0.087 0.000 1.168 63 Q HN -0.631 7.528 8.270 -0.185 0.000 0.565 64 S N 0.139 115.765 115.700 -0.123 0.000 2.481 64 S HA -0.211 4.175 4.470 -0.141 0.000 0.282 64 S C 0.509 174.977 174.600 -0.221 0.000 1.243 64 S CA 1.251 59.364 58.200 -0.145 0.000 1.078 64 S CB 0.175 63.311 63.200 -0.106 0.000 0.916 64 S HN 0.421 8.682 8.310 -0.081 0.000 0.495 65 K N 5.158 125.412 120.400 -0.244 0.000 2.228 65 K HA -0.138 3.965 4.320 -0.362 0.000 0.202 65 K C 0.298 176.693 176.600 -0.341 0.000 1.051 65 K CA 0.759 56.876 56.287 -0.283 0.000 0.960 65 K CB 0.271 32.645 32.500 -0.210 0.000 0.743 65 K HN 0.231 8.361 8.250 -0.199 0.000 0.458 66 N N -4.401 114.077 118.700 -0.370 0.000 2.717 66 N HA 0.098 4.234 4.740 -1.007 0.000 0.314 66 N C -1.476 173.633 175.510 -0.670 0.000 1.324 66 N CA -0.766 51.922 53.050 -0.604 0.000 0.902 66 N CB 2.394 40.751 38.487 -0.217 0.000 1.126 66 N HN -0.825 7.372 8.380 -0.257 0.028 0.579 67 C N -4.488 114.561 119.300 -0.418 0.000 3.239 67 C HA 0.321 4.705 4.460 -0.125 0.000 0.317 67 C C -0.714 174.280 174.990 0.008 0.000 1.310 67 C CA -1.457 57.477 59.018 -0.140 0.000 1.371 67 C CB 2.519 30.247 27.740 -0.020 0.000 1.714 67 C HN 0.169 8.240 8.230 -0.266 0.000 0.473 68 S N 1.845 117.566 115.700 0.036 0.000 2.561 68 S HA 0.055 4.730 4.470 0.010 -0.199 0.225 68 S C 0.632 175.269 174.600 0.062 0.000 0.977 68 S CA 0.800 59.020 58.200 0.033 0.000 0.926 68 S CB -0.036 63.173 63.200 0.015 0.000 0.769 68 S HN 0.447 9.266 8.310 0.036 -0.487 0.533 69 Y N 0.558 120.855 120.300 -0.005 0.000 2.574 69 Y HA -0.241 4.299 4.550 -0.017 0.000 0.294 69 Y C -0.435 175.474 175.900 0.014 0.000 1.142 69 Y CA 2.586 60.683 58.100 -0.006 0.000 1.314 69 Y CB 0.567 39.013 38.460 -0.023 0.000 0.991 69 Y HN -0.349 8.326 8.280 0.235 -0.254 0.555 70 C N -6.597 112.792 119.300 0.149 0.000 2.854 70 C HA 0.330 4.828 4.460 0.064 0.000 0.524 70 C C -0.099 174.919 174.990 0.046 0.000 1.332 70 C CA -1.519 57.561 59.018 0.105 0.000 2.553 70 C CB 2.246 30.093 27.740 0.180 0.000 3.360 70 C HN -0.578 7.565 8.230 0.152 0.178 0.541 71 S N 2.866 118.590 115.700 0.039 0.000 2.617 71 S HA 0.199 4.675 4.470 0.011 0.000 0.283 71 S C -0.044 174.551 174.600 -0.008 0.000 1.189 71 S CA -0.109 58.097 58.200 0.010 0.000 1.036 71 S CB 1.964 65.164 63.200 -0.000 0.000 1.014 71 S HN 0.033 8.377 8.310 0.056 0.000 0.522 72 E N 0.612 120.803 120.200 -0.014 0.000 2.403 72 E HA -0.065 4.269 4.350 -0.026 0.000 0.187 72 E C -0.604 175.985 176.600 -0.019 0.000 1.073 72 E CA -0.866 55.521 56.400 -0.020 0.000 0.888 72 E CB -0.494 29.194 29.700 -0.021 0.000 1.035 72 E HN 0.303 8.656 8.360 -0.011 0.000 0.471 73 D N 1.021 121.410 120.400 -0.019 0.000 2.429 73 D HA -0.136 4.491 4.640 -0.020 0.000 0.253 73 D C 0.282 176.569 176.300 -0.021 0.000 1.294 73 D CA 1.552 55.539 54.000 -0.022 0.000 1.063 73 D CB -1.060 39.723 40.800 -0.029 0.000 1.096 73 D HN -0.174 8.073 8.370 -0.017 0.113 0.516 74 E N 3.937 124.125 120.200 -0.018 0.000 2.435 74 E HA -0.149 4.192 4.350 -0.015 0.000 0.195 74 E C -0.189 176.402 176.600 -0.016 0.000 1.029 74 E CA 1.125 57.515 56.400 -0.016 0.000 0.865 74 E CB 0.099 29.790 29.700 -0.016 0.000 0.833 74 E HN -0.310 8.020 8.360 -0.018 0.018 0.510 75 N N -3.013 115.676 118.700 -0.018 0.000 2.463 75 N HA -0.077 4.654 4.740 -0.015 0.000 0.181 75 N C -0.551 174.946 175.510 -0.021 0.000 1.078 75 N CA 0.838 53.877 53.050 -0.018 0.000 0.902 75 N CB 0.331 38.807 38.487 -0.018 0.000 0.970 75 N HN 0.013 8.315 8.380 -0.019 0.067 0.451 76 C N 0.631 119.917 119.300 -0.025 0.000 2.373 76 C HA -0.009 4.433 4.460 -0.031 0.000 0.354 76 C C -0.821 174.156 174.990 -0.022 0.000 1.249 76 C CA -0.397 58.603 59.018 -0.029 0.000 1.784 76 C CB -0.791 26.924 27.740 -0.041 0.000 2.408 76 C HN -0.700 7.462 8.230 -0.024 0.053 0.542 77 N N 6.798 125.486 118.700 -0.019 0.000 2.399 77 N HA -0.100 4.633 4.740 -0.012 0.000 0.259 77 N C -1.267 174.236 175.510 -0.013 0.000 1.160 77 N CA 0.237 53.278 53.050 -0.014 0.000 0.946 77 N CB 0.262 38.742 38.487 -0.012 0.000 1.156 77 N HN 0.264 8.631 8.380 -0.021 0.000 0.489 78 N N 4.861 123.554 118.700 -0.011 0.000 2.284 78 N HA 0.284 5.021 4.740 -0.006 0.000 0.300 78 N C -0.140 175.355 175.510 -0.025 0.000 1.047 78 N CA -0.704 52.340 53.050 -0.011 0.000 0.821 78 N CB 2.331 40.817 38.487 -0.001 0.000 1.337 78 N HN -0.012 8.362 8.380 -0.010 0.000 0.482 79 L N -2.253 118.939 121.223 -0.053 0.000 2.388 79 L HA 0.295 4.609 4.340 -0.043 0.000 0.209 79 L C 0.776 177.575 176.870 -0.119 0.000 1.061 79 L CA 0.956 55.754 54.840 -0.070 0.000 0.834 79 L CB 0.175 42.194 42.059 -0.067 0.000 1.029 79 L HN 0.203 8.399 8.230 -0.056 0.000 0.473 80 L N 0.403 121.477 121.223 -0.248 0.000 2.955 80 L HA 0.239 4.434 4.340 -0.241 0.000 0.238 80 L C -0.904 175.919 176.870 -0.078 0.000 1.359 80 L CA -1.502 53.109 54.840 -0.382 0.000 1.214 80 L CB -2.905 38.372 42.059 -1.304 0.000 1.600 80 L HN -0.278 7.796 8.230 -0.259 0.000 0.442 81 E N 0.868 121.070 120.200 0.003 0.000 2.398 81 E HA -0.232 4.147 4.350 0.049 0.000 0.263 81 E C 0.937 177.522 176.600 -0.026 0.000 1.046 81 E CA 1.180 57.602 56.400 0.036 0.000 0.908 81 E CB 0.530 30.253 29.700 0.038 0.000 0.963 81 E HN -0.711 7.540 8.360 -0.020 0.097 0.431 82 G N 3.189 111.931 108.800 -0.096 0.000 2.195 82 G HA2 -0.357 3.289 3.960 -0.523 0.000 0.246 82 G HA3 -0.357 3.146 3.960 -0.761 0.000 0.246 82 G C -1.812 172.740 174.900 -0.579 0.000 0.984 82 G CA 0.247 45.042 45.100 -0.508 0.000 0.633 82 G HN 0.316 8.628 8.290 0.036 0.000 0.525 83 Y N -1.484 118.815 120.300 -0.001 0.000 2.659 83 Y HA 0.607 5.316 4.550 -0.049 -0.188 0.333 83 Y C -1.070 174.992 175.900 0.270 0.000 1.064 83 Y CA -1.603 56.543 58.100 0.076 0.000 1.141 83 Y CB 4.034 42.579 38.460 0.142 0.000 1.316 83 Y HN -0.848 7.418 8.280 0.125 0.089 0.509 84 H N -2.084 116.867 119.070 -0.199 0.000 2.768 84 H HA 0.482 4.953 4.556 -0.142 0.000 0.371 84 H C -2.578 172.337 175.328 -0.688 0.000 1.151 84 H CA -3.354 52.427 56.048 -0.446 0.000 1.165 84 H CB 3.421 32.775 29.762 -0.679 0.000 1.722 84 H HN 0.793 8.818 8.280 -0.252 0.104 0.543 85 P HA 0.292 4.248 4.420 -1.011 -0.142 0.280 85 P C -1.970 175.367 177.300 0.062 0.000 1.244 85 P CA -0.529 62.188 63.100 -0.638 0.000 0.784 85 P CB 0.732 32.048 31.700 -0.641 0.000 0.913 86 K N -1.036 119.486 120.400 0.203 0.000 2.469 86 K HA 0.544 5.150 4.320 0.477 0.000 0.254 86 K C -1.428 175.089 176.600 -0.139 0.000 0.939 86 K CA -2.255 54.188 56.287 0.260 0.000 0.812 86 K CB 4.048 36.712 32.500 0.273 0.000 1.301 86 K HN 0.752 8.899 8.250 0.005 0.106 0.433 87 L N 2.915 123.747 121.223 -0.651 0.000 2.371 87 L HA 0.607 4.669 4.340 -0.778 -0.189 0.272 87 L C 0.222 176.673 176.870 -0.698 0.000 1.124 87 L CA -0.338 53.858 54.840 -1.074 0.000 0.816 87 L CB 0.990 41.776 42.059 -2.123 0.000 1.129 87 L HN 0.048 7.896 8.230 -0.637 0.000 0.448 88 V N -3.093 116.619 119.914 -0.336 0.000 2.841 88 V HA 0.392 4.625 4.120 0.188 0.000 0.310 88 V C -1.943 174.215 176.094 0.106 0.000 1.090 88 V CA -3.236 59.072 62.300 0.013 0.000 0.930 88 V CB 3.682 35.513 31.823 0.012 0.000 1.014 88 V HN 0.583 8.568 8.190 -0.342 0.000 0.425 89 V N 5.025 125.063 119.914 0.205 0.000 2.368 89 V HA 0.079 4.278 4.120 0.131 0.000 0.266 89 V C -1.321 174.814 176.094 0.068 0.000 1.045 89 V CA -0.911 61.473 62.300 0.139 0.000 0.899 89 V CB 0.495 32.390 31.823 0.121 0.000 1.006 89 V HN 0.367 8.700 8.190 0.239 0.000 0.470 90 N N 9.612 128.340 118.700 0.046 0.000 2.626 90 N HA 0.221 4.978 4.740 0.029 0.000 0.242 90 N C -0.149 175.376 175.510 0.024 0.000 1.005 90 N CA -1.400 51.668 53.050 0.030 0.000 0.905 90 N CB -0.012 38.488 38.487 0.022 0.000 1.128 90 N HN 0.585 8.993 8.380 0.046 0.000 0.512 91 G N 5.694 114.507 108.800 0.020 0.000 2.601 91 G HA2 -0.494 3.473 3.960 0.012 0.000 0.306 91 G HA3 -0.494 3.474 3.960 0.014 0.000 0.306 91 G C -0.255 174.655 174.900 0.016 0.000 1.172 91 G CA 1.564 46.674 45.100 0.015 0.000 0.966 91 G HN 0.253 8.555 8.290 0.021 0.000 0.542 92 R N 3.162 123.672 120.500 0.016 0.000 2.397 92 R HA 0.174 4.524 4.340 0.015 0.000 0.241 92 R C -1.232 175.081 176.300 0.022 0.000 0.914 92 R CA -0.398 55.712 56.100 0.017 0.000 1.071 92 R CB 0.712 31.020 30.300 0.013 0.000 1.116 92 R HN 0.097 8.377 8.270 0.015 0.000 0.524 93 S N -2.011 113.704 115.700 0.024 0.000 2.536 93 S HA 0.493 4.979 4.470 0.027 0.000 0.298 93 S C -1.372 173.247 174.600 0.031 0.000 1.083 93 S CA -1.947 56.269 58.200 0.026 0.000 0.995 93 S CB 2.830 66.042 63.200 0.020 0.000 1.058 93 S HN -0.625 7.637 8.310 0.023 0.062 0.488 94 I N 3.249 123.836 120.570 0.028 0.000 2.321 94 I HA 0.418 4.769 4.170 0.043 -0.155 0.291 94 I C -0.661 175.434 176.117 -0.036 0.000 0.998 94 I CA -0.179 61.132 61.300 0.018 0.000 1.227 94 I CB 1.030 39.055 38.000 0.041 0.000 1.368 94 I HN 0.353 8.578 8.210 0.026 0.000 0.466 95 D N 6.506 126.872 120.400 -0.056 0.000 2.494 95 D HA 0.350 4.966 4.640 -0.041 0.000 0.259 95 D C -1.198 175.028 176.300 -0.124 0.000 1.109 95 D CA -1.415 52.549 54.000 -0.059 0.000 1.040 95 D CB 3.829 44.616 40.800 -0.021 0.000 1.175 95 D HN 0.629 8.870 8.370 -0.043 0.102 0.584 96 I N -1.149 119.379 120.570 -0.069 0.000 2.448 96 I HA 0.237 4.482 4.170 -0.157 -0.168 0.281 96 I C -0.919 175.185 176.117 -0.022 0.000 1.027 96 I CA -0.799 60.458 61.300 -0.071 0.000 1.111 96 I CB 1.558 39.560 38.000 0.005 0.000 1.236 96 I HN 0.181 8.376 8.210 -0.025 0.000 0.452 97 E N 6.006 126.187 120.200 -0.031 0.000 2.212 97 E HA 0.343 4.739 4.350 0.077 0.000 0.270 97 E C -1.790 174.815 176.600 0.008 0.000 0.956 97 E CA -2.754 53.666 56.400 0.033 0.000 0.825 97 E CB 3.389 33.117 29.700 0.047 0.000 1.167 97 E HN 0.338 8.661 8.360 -0.061 0.000 0.400 98 Y N 0.627 120.918 120.300 -0.014 0.000 2.328 98 Y HA 0.473 5.259 4.550 0.002 -0.235 0.337 98 Y C 0.343 176.279 175.900 0.059 0.000 1.008 98 Y CA -0.549 57.527 58.100 -0.040 0.000 1.129 98 Y CB 1.297 39.626 38.460 -0.218 0.000 1.185 98 Y HN 0.243 8.647 8.280 0.206 0.000 0.476 99 Y N 0.718 121.162 120.300 0.239 0.000 2.387 99 Y HA 0.430 5.109 4.550 0.216 0.000 0.336 99 Y C -1.410 174.689 175.900 0.331 0.000 1.067 99 Y CA -2.850 55.384 58.100 0.224 0.000 1.114 99 Y CB 2.106 40.623 38.460 0.096 0.000 1.208 99 Y HN 0.711 8.933 8.280 -0.097 0.000 0.458 100 E N 1.785 122.214 120.200 0.381 0.000 2.414 100 E HA -0.220 4.171 4.350 -0.122 -0.115 0.263 100 E C -0.477 176.092 176.600 -0.052 0.000 1.000 100 E CA -0.386 56.046 56.400 0.053 0.000 0.914 100 E CB -0.521 29.154 29.700 -0.042 0.000 0.948 100 E HN -0.012 8.586 8.360 0.397 0.000 0.444 101 C N 6.321 125.482 119.300 -0.231 0.000 2.592 101 C HA 0.004 4.209 4.460 -0.425 0.000 0.408 101 C C 0.988 175.925 174.990 -0.088 0.000 1.436 101 C CA -1.313 57.573 59.018 -0.220 0.000 1.595 101 C CB -0.475 27.211 27.740 -0.089 0.000 2.487 101 C HN 0.529 8.439 8.230 -0.346 0.112 0.610 102 P HA -0.116 4.314 4.420 0.017 0.000 0.225 102 P C 0.192 177.508 177.300 0.027 0.000 1.148 102 P CA 1.835 64.942 63.100 0.011 0.000 0.779 102 P CB 0.009 31.720 31.700 0.019 0.000 0.780 103 V N -1.318 118.626 119.914 0.051 0.000 2.913 103 V HA -0.325 3.835 4.120 0.068 0.000 0.260 103 V C 0.449 176.626 176.094 0.139 0.000 1.098 103 V CA 2.452 64.809 62.300 0.095 0.000 1.121 103 V CB -0.412 31.489 31.823 0.131 0.000 0.714 103 V HN -0.788 7.366 8.190 0.034 0.056 0.487 104 K N -2.805 117.671 120.400 0.126 0.000 2.283 104 K HA -0.295 4.224 4.320 0.333 0.000 0.202 104 K C -0.325 176.319 176.600 0.074 0.000 1.048 104 K CA 1.530 57.901 56.287 0.139 0.000 0.948 104 K CB 0.232 32.694 32.500 -0.064 0.000 0.742 104 K HN -0.381 7.742 8.250 0.056 0.161 0.458 105 R N -1.138 119.389 120.500 0.045 0.000 2.265 105 R HA 0.173 4.531 4.340 0.029 0.000 0.319 105 R C -0.838 175.482 176.300 0.033 0.000 1.006 105 R CA -1.309 54.809 56.100 0.031 0.000 0.880 105 R CB 0.316 30.628 30.300 0.020 0.000 1.077 105 R HN -0.496 7.631 8.270 0.040 0.167 0.454 106 K N 0.000 120.417 120.400 0.028 0.000 2.780 106 K HA 0.000 4.333 4.320 0.022 0.000 0.191 106 K CA 0.000 56.300 56.287 0.022 0.000 0.838 106 K CB 0.000 32.513 32.500 0.021 0.000 1.064 106 K HN 0.000 8.266 8.250 0.027 0.000 0.543