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 2k8m_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAAEPLTELE ESIETVVTTF FTFARQEGRK DSLSVNEFKE LVTQQLPHLL DATA SEQUENCE KDVGSLDEKM KSLDVNQDSE LKFNEYWRLI GELAKEIRKK KDLKIRKK 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 4.481 4.480 0.002 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 A N -0.107 122.714 122.820 0.002 0.000 2.386 2 A HA 0.056 4.377 4.320 0.002 0.000 0.246 2 A C 0.017 177.603 177.584 0.004 0.000 1.089 2 A CA -0.000 52.038 52.037 0.002 0.000 0.790 2 A CB 0.446 19.447 19.000 0.002 0.000 1.042 2 A HN -0.111 8.040 8.150 0.002 0.000 0.497 3 A N -1.094 121.728 122.820 0.004 0.000 2.800 3 A HA -0.082 4.241 4.320 0.005 0.000 0.292 3 A C -0.561 177.027 177.584 0.007 0.000 1.474 3 A CA 0.738 52.778 52.037 0.005 0.000 0.744 3 A CB -1.563 17.440 19.000 0.006 0.000 1.044 3 A HN 0.201 8.353 8.150 0.003 0.000 0.489 4 E N 0.641 120.844 120.200 0.006 0.000 2.354 4 E HA 0.123 4.477 4.350 0.007 0.000 0.269 4 E C -1.781 174.825 176.600 0.009 0.000 1.036 4 E CA -2.384 54.020 56.400 0.007 0.000 0.876 4 E CB 0.889 30.593 29.700 0.006 0.000 1.009 4 E HN -0.037 8.326 8.360 0.005 0.000 0.416 5 P HA 0.028 4.571 4.420 0.015 -0.114 0.275 5 P C -1.368 175.940 177.300 0.013 0.000 1.228 5 P CA -0.335 62.773 63.100 0.013 0.000 0.786 5 P CB 1.016 32.724 31.700 0.013 0.000 0.927 6 L N 2.097 123.330 121.223 0.017 0.000 2.751 6 L HA 0.303 4.651 4.340 0.013 0.000 0.241 6 L C 0.404 177.285 176.870 0.018 0.000 1.146 6 L CA -1.004 53.846 54.840 0.017 0.000 0.879 6 L CB 1.707 43.778 42.059 0.019 0.000 1.687 6 L HN 0.599 9.293 8.230 0.019 -0.452 0.527 7 T N 0.724 115.289 114.554 0.019 0.000 2.900 7 T HA -0.021 4.339 4.350 0.017 0.000 0.307 7 T C 0.526 175.241 174.700 0.026 0.000 1.065 7 T CA 0.543 62.655 62.100 0.020 0.000 1.105 7 T CB 0.618 69.497 68.868 0.019 0.000 0.979 7 T HN 0.094 8.689 8.240 0.018 -0.344 0.544 8 E N 3.775 123.990 120.200 0.025 0.000 2.055 8 E HA -0.447 3.920 4.350 0.028 0.000 0.209 8 E C 2.058 178.681 176.600 0.038 0.000 1.036 8 E CA 4.090 60.508 56.400 0.028 0.000 0.849 8 E CB -0.061 29.654 29.700 0.025 0.000 0.767 8 E HN 0.464 8.836 8.360 0.021 0.000 0.461 9 L N -3.150 118.097 121.223 0.040 0.000 2.083 9 L HA -0.231 4.144 4.340 0.059 0.000 0.209 9 L C 2.348 179.256 176.870 0.063 0.000 1.083 9 L CA 3.419 58.291 54.840 0.053 0.000 0.752 9 L CB -0.402 41.687 42.059 0.049 0.000 0.899 9 L HN -0.064 8.186 8.230 0.033 0.000 0.433 10 E N -1.149 119.081 120.200 0.050 0.000 2.110 10 E HA -0.389 3.996 4.350 0.059 0.000 0.193 10 E C 2.783 179.419 176.600 0.061 0.000 0.988 10 E CA 3.228 59.659 56.400 0.052 0.000 0.804 10 E CB -0.598 29.123 29.700 0.035 0.000 0.745 10 E HN -0.490 7.792 8.360 0.040 0.102 0.458 11 E N -0.826 119.406 120.200 0.054 0.000 2.072 11 E HA -0.222 4.159 4.350 0.053 0.000 0.190 11 E C 2.627 179.269 176.600 0.070 0.000 0.982 11 E CA 2.911 59.344 56.400 0.055 0.000 0.803 11 E CB -0.256 29.469 29.700 0.042 0.000 0.755 11 E HN 0.029 8.313 8.360 0.046 0.104 0.453 12 S N -0.337 115.407 115.700 0.073 0.000 2.368 12 S HA -0.224 4.287 4.470 0.069 0.000 0.225 12 S C 2.261 176.935 174.600 0.123 0.000 1.030 12 S CA 3.584 61.834 58.200 0.083 0.000 0.999 12 S CB -0.300 62.945 63.200 0.074 0.000 0.844 12 S HN -0.156 8.115 8.310 0.065 0.078 0.459 13 I N -3.025 117.639 120.570 0.157 0.000 2.439 13 I HA -0.260 4.101 4.170 0.319 0.000 0.251 13 I C 1.403 177.657 176.117 0.229 0.000 1.139 13 I CA 3.455 64.902 61.300 0.246 0.000 1.438 13 I CB -0.486 37.658 38.000 0.241 0.000 1.085 13 I HN -0.050 8.239 8.210 0.130 0.000 0.427 14 E N 1.124 121.418 120.200 0.155 0.000 2.106 14 E HA -0.256 4.183 4.350 0.148 0.000 0.192 14 E C 2.499 179.188 176.600 0.148 0.000 0.984 14 E CA 3.239 59.720 56.400 0.136 0.000 0.806 14 E CB -0.662 29.090 29.700 0.087 0.000 0.750 14 E HN -0.425 7.905 8.360 0.126 0.105 0.458 15 T N 2.038 116.670 114.554 0.129 0.000 2.674 15 T HA -0.288 4.129 4.350 0.111 0.000 0.265 15 T C 1.931 176.723 174.700 0.154 0.000 1.039 15 T CA 5.181 67.353 62.100 0.119 0.000 1.150 15 T CB -0.381 68.538 68.868 0.085 0.000 0.864 15 T HN -0.265 8.045 8.240 0.116 0.000 0.427 16 V N -1.113 118.893 119.914 0.155 0.000 2.407 16 V HA -0.332 3.863 4.120 0.126 0.000 0.248 16 V C 1.341 177.623 176.094 0.314 0.000 1.055 16 V CA 3.546 65.941 62.300 0.158 0.000 1.049 16 V CB -1.569 30.269 31.823 0.024 0.000 0.662 16 V HN -0.700 7.575 8.190 0.142 0.000 0.455 17 V N 1.760 121.903 119.914 0.381 0.000 2.407 17 V HA -0.391 4.163 4.120 0.724 0.000 0.248 17 V C 2.437 178.849 176.094 0.530 0.000 1.055 17 V CA 4.267 66.897 62.300 0.551 0.000 1.049 17 V CB -1.250 30.834 31.823 0.435 0.000 0.662 17 V HN 0.059 8.432 8.190 0.324 0.011 0.455 18 T N 2.786 117.537 114.554 0.328 0.000 2.746 18 T HA -0.281 4.218 4.350 0.248 0.000 0.267 18 T C 2.300 177.182 174.700 0.304 0.000 1.039 18 T CA 5.361 67.619 62.100 0.263 0.000 1.142 18 T CB -0.404 68.565 68.868 0.168 0.000 0.866 18 T HN -0.011 8.292 8.240 0.270 0.099 0.444 19 T N 4.997 119.730 114.554 0.299 0.000 2.904 19 T HA -0.147 4.401 4.350 0.330 0.000 0.267 19 T C 1.418 176.343 174.700 0.375 0.000 1.059 19 T CA 4.682 66.970 62.100 0.313 0.000 1.137 19 T CB -0.131 68.863 68.868 0.210 0.000 0.879 19 T HN -0.379 8.024 8.240 0.272 0.000 0.467 20 F N 3.451 123.539 119.950 0.230 0.000 2.146 20 F HA -0.311 4.213 4.527 -0.005 0.000 0.298 20 F C 0.466 176.368 175.800 0.171 0.000 1.096 20 F CA 2.505 60.582 58.000 0.128 0.000 1.275 20 F CB -0.006 39.106 39.000 0.188 0.000 1.008 20 F HN -0.075 8.449 8.300 0.533 0.096 0.480 21 F N -0.775 119.009 119.950 -0.277 0.000 2.186 21 F HA -0.341 3.669 4.527 -0.861 0.000 0.299 21 F C 0.380 176.057 175.800 -0.205 0.000 1.090 21 F CA 3.117 60.873 58.000 -0.407 0.000 1.307 21 F CB 0.447 39.393 39.000 -0.091 0.000 1.019 21 F HN 0.220 8.677 8.300 0.436 0.104 0.489 22 T N -1.184 113.421 114.554 0.084 0.000 2.867 22 T HA -0.241 4.079 4.350 -0.049 0.000 0.268 22 T C 1.484 176.073 174.700 -0.184 0.000 1.057 22 T CA 2.896 64.985 62.100 -0.019 0.000 1.136 22 T CB -0.174 68.727 68.868 0.054 0.000 0.874 22 T HN -0.431 7.944 8.240 0.226 0.000 0.466 23 F N 0.637 120.480 119.950 -0.178 0.000 2.698 23 F HA 0.136 4.593 4.527 -0.116 0.000 0.295 23 F C 0.680 176.329 175.800 -0.252 0.000 1.124 23 F CA 1.665 59.568 58.000 -0.163 0.000 1.426 23 F CB 0.260 39.205 39.000 -0.091 0.000 1.120 23 F HN -0.806 7.625 8.300 0.254 0.021 0.583 24 A N -2.549 120.092 122.820 -0.298 0.000 2.259 24 A HA 0.082 4.255 4.320 -0.246 0.000 0.208 24 A C -1.209 176.127 177.584 -0.414 0.000 1.201 24 A CA 0.607 52.393 52.037 -0.419 0.000 0.824 24 A CB -0.565 17.975 19.000 -0.767 0.000 0.838 24 A HN -0.511 7.261 8.150 -0.381 0.149 0.485 25 R N -4.904 115.369 120.500 -0.377 0.000 2.727 25 R HA 0.139 4.304 4.340 -0.292 0.000 0.410 25 R C -0.245 175.930 176.300 -0.210 0.000 1.101 25 R CA -0.479 55.429 56.100 -0.320 0.000 1.045 25 R CB -0.856 29.212 30.300 -0.387 0.000 1.380 25 R HN -0.641 7.329 8.270 -0.338 0.097 0.587 26 Q N 0.291 119.990 119.800 -0.168 0.000 2.287 26 Q HA 0.030 4.283 4.340 -0.145 0.000 0.201 26 Q C 0.508 176.457 176.000 -0.084 0.000 0.946 26 Q CA 2.002 57.728 55.803 -0.129 0.000 0.868 26 Q CB 1.136 29.806 28.738 -0.113 0.000 0.967 26 Q HN 0.576 9.004 8.270 -0.159 -0.254 0.516 27 E N -3.086 117.075 120.200 -0.066 0.000 2.094 27 E HA 0.105 4.432 4.350 -0.038 0.000 0.193 27 E C -0.040 176.529 176.600 -0.052 0.000 0.950 27 E CA 0.621 56.995 56.400 -0.043 0.000 0.842 27 E CB 2.252 31.942 29.700 -0.017 0.000 0.816 27 E HN 0.363 9.199 8.360 -0.071 -0.519 0.465 28 G N -2.873 105.889 108.800 -0.064 0.000 2.355 28 G HA2 -0.037 3.877 3.960 -0.078 0.000 0.296 28 G HA3 -0.037 3.896 3.960 -0.045 0.000 0.296 28 G C -2.224 172.633 174.900 -0.071 0.000 1.507 28 G CA 0.036 45.097 45.100 -0.065 0.000 0.823 28 G HN -0.849 7.552 8.290 -0.069 -0.153 0.569 29 R N -3.072 117.387 120.500 -0.068 0.000 2.983 29 R HA -0.298 4.015 4.340 -0.044 0.000 0.272 29 R C -1.117 175.119 176.300 -0.107 0.000 0.926 29 R CA 0.161 56.226 56.100 -0.058 0.000 0.667 29 R CB -1.078 29.209 30.300 -0.023 0.000 1.540 29 R HN 0.143 8.375 8.270 -0.063 0.000 0.467 30 K N -0.082 120.212 120.400 -0.176 0.000 2.062 30 K HA -0.072 4.200 4.320 -0.461 -0.228 0.251 30 K C -0.462 176.010 176.600 -0.213 0.000 1.113 30 K CA 0.869 56.936 56.287 -0.366 0.000 1.096 30 K CB -1.066 31.111 32.500 -0.538 0.000 1.099 30 K HN 0.258 8.422 8.250 -0.143 0.000 0.350 31 D N 2.289 122.610 120.400 -0.132 0.000 1.999 31 D HA -0.004 4.783 4.640 0.245 0.000 0.758 31 D C -1.948 174.491 176.300 0.233 0.000 0.564 31 D CA 0.823 54.898 54.000 0.124 0.000 1.286 31 D CB 1.151 42.033 40.800 0.137 0.000 1.248 31 D HN 0.211 8.452 8.370 -0.187 0.016 0.365 32 S N -2.460 113.293 115.700 0.089 0.000 2.600 32 S HA 0.539 5.280 4.470 0.255 -0.118 0.300 32 S C -0.758 173.874 174.600 0.055 0.000 1.087 32 S CA -1.876 56.404 58.200 0.134 0.000 0.965 32 S CB 2.983 66.243 63.200 0.099 0.000 1.089 32 S HN -0.256 8.050 8.310 -0.008 0.000 0.496 33 L N 3.290 124.582 121.223 0.115 0.000 2.276 33 L HA 0.309 4.804 4.340 0.057 -0.121 0.286 33 L C -0.356 176.585 176.870 0.118 0.000 1.024 33 L CA -1.105 53.811 54.840 0.127 0.000 0.826 33 L CB -0.413 41.823 42.059 0.296 0.000 1.211 33 L HN 0.874 9.079 8.230 0.170 0.126 0.422 34 S N 4.856 120.609 115.700 0.087 0.000 2.626 34 S HA 0.416 5.100 4.470 0.045 -0.187 0.257 34 S C 1.809 176.479 174.600 0.117 0.000 1.288 34 S CA -0.137 58.104 58.200 0.069 0.000 0.980 34 S CB 0.815 64.040 63.200 0.041 0.000 0.975 34 S HN 0.990 9.830 8.310 0.063 -0.492 0.577 35 V N 1.936 121.901 119.914 0.085 0.000 2.231 35 V HA -0.506 3.689 4.120 0.124 0.000 0.248 35 V C 1.648 177.833 176.094 0.153 0.000 1.054 35 V CA 4.358 66.724 62.300 0.111 0.000 1.015 35 V CB -0.827 31.037 31.823 0.068 0.000 0.638 35 V HN 0.421 8.643 8.190 0.055 0.000 0.444 36 N N -0.950 117.815 118.700 0.109 0.000 2.120 36 N HA -0.337 4.464 4.740 0.102 0.000 0.188 36 N C 1.802 177.397 175.510 0.141 0.000 1.024 36 N CA 3.400 56.513 53.050 0.104 0.000 0.852 36 N CB 0.108 38.633 38.487 0.064 0.000 1.003 36 N HN -0.412 8.215 8.380 0.082 -0.198 0.424 37 E N 0.524 120.816 120.200 0.153 0.000 2.077 37 E HA -0.414 4.058 4.350 0.203 0.000 0.193 37 E C 2.360 179.123 176.600 0.272 0.000 0.989 37 E CA 2.713 59.233 56.400 0.200 0.000 0.800 37 E CB -0.225 29.560 29.700 0.141 0.000 0.746 37 E HN -0.599 7.836 8.360 0.125 0.000 0.452 38 F N 0.271 120.292 119.950 0.119 0.000 2.134 38 F HA -0.347 4.285 4.527 0.176 0.000 0.299 38 F C 1.283 177.139 175.800 0.093 0.000 1.097 38 F CA 3.148 61.227 58.000 0.132 0.000 1.264 38 F CB 0.404 39.479 39.000 0.126 0.000 1.001 38 F HN 0.323 8.848 8.300 0.375 0.000 0.479 39 K N -0.563 119.934 120.400 0.162 0.000 2.103 39 K HA -0.379 3.927 4.320 -0.023 0.000 0.204 39 K C 2.241 178.856 176.600 0.025 0.000 1.052 39 K CA 3.200 59.519 56.287 0.053 0.000 0.945 39 K CB -0.181 32.380 32.500 0.102 0.000 0.722 39 K HN -0.277 8.128 8.250 0.258 0.000 0.443 40 E N -0.223 120.040 120.200 0.106 0.000 2.153 40 E HA -0.288 4.143 4.350 0.134 0.000 0.194 40 E C 1.257 177.961 176.600 0.175 0.000 0.988 40 E CA 2.737 59.248 56.400 0.184 0.000 0.811 40 E CB -0.043 29.823 29.700 0.277 0.000 0.746 40 E HN -0.008 8.256 8.360 0.144 0.183 0.466 41 L N -2.015 119.168 121.223 -0.067 0.000 1.988 41 L HA -0.193 3.525 4.340 -1.036 0.000 0.207 41 L C 1.496 178.173 176.870 -0.322 0.000 1.071 41 L CA 3.143 57.673 54.840 -0.516 0.000 0.744 41 L CB 0.152 41.880 42.059 -0.551 0.000 0.893 41 L HN -0.657 7.439 8.230 -0.020 0.122 0.433 42 V N -4.031 115.716 119.914 -0.279 0.000 2.307 42 V HA -0.258 3.729 4.120 -0.222 0.000 0.245 42 V C 2.205 178.232 176.094 -0.111 0.000 1.045 42 V CA 3.568 65.739 62.300 -0.215 0.000 1.024 42 V CB -0.334 31.345 31.823 -0.241 0.000 0.651 42 V HN -0.687 7.311 8.190 -0.321 0.000 0.449 43 T N 1.439 115.954 114.554 -0.066 0.000 3.792 43 T HA -0.024 4.314 4.350 -0.021 0.000 0.233 43 T C -0.783 173.924 174.700 0.012 0.000 0.860 43 T CA 1.578 63.667 62.100 -0.017 0.000 0.915 43 T CB -1.940 66.931 68.868 0.004 0.000 1.216 43 T HN -0.019 8.177 8.240 -0.074 0.000 0.664 44 Q N -0.330 119.471 119.800 0.001 0.000 2.106 44 Q HA 0.051 4.416 4.340 0.042 0.000 0.156 44 Q C -0.382 175.628 176.000 0.017 0.000 0.650 44 Q CA 1.227 57.054 55.803 0.039 0.000 0.897 44 Q CB 1.536 30.348 28.738 0.124 0.000 1.128 44 Q HN 0.050 8.183 8.270 -0.035 0.116 0.316 45 Q N -0.930 118.852 119.800 -0.029 0.000 2.172 45 Q HA 0.126 4.462 4.340 -0.007 0.000 0.217 45 Q C -0.558 175.403 176.000 -0.065 0.000 0.832 45 Q CA 0.566 56.344 55.803 -0.041 0.000 1.010 45 Q CB 2.356 31.059 28.738 -0.060 0.000 1.133 45 Q HN -0.301 7.924 8.270 -0.075 0.000 0.489 46 L N -0.512 120.671 121.223 -0.067 0.000 2.559 46 L HA 0.537 4.858 4.340 -0.033 0.000 0.276 46 L C -2.551 174.296 176.870 -0.037 0.000 1.457 46 L CA -1.981 52.822 54.840 -0.062 0.000 0.708 46 L CB 2.143 44.128 42.059 -0.124 0.000 0.987 46 L HN -0.594 7.538 8.230 -0.062 0.061 0.518 47 P HA 0.332 4.746 4.420 -0.011 0.000 0.263 47 P C -1.222 176.114 177.300 0.061 0.000 1.448 47 P CA 0.297 63.406 63.100 0.014 0.000 0.983 47 P CB 0.062 31.772 31.700 0.017 0.000 1.481 48 H N -0.136 118.907 119.070 -0.045 0.000 2.274 48 H HA 0.007 4.544 4.556 -0.032 0.000 0.271 48 H C 0.925 176.227 175.328 -0.043 0.000 0.945 48 H CA 0.321 56.346 56.048 -0.038 0.000 1.200 48 H CB 1.242 30.984 29.762 -0.035 0.000 1.456 48 H HN -0.561 7.688 8.280 0.097 0.089 0.536 49 L N 0.042 121.190 121.223 -0.124 0.000 2.017 49 L HA -0.198 3.963 4.340 -0.299 0.000 0.208 49 L C -1.051 175.722 176.870 -0.161 0.000 1.073 49 L CA 1.594 56.325 54.840 -0.181 0.000 0.745 49 L CB 0.460 42.472 42.059 -0.078 0.000 0.894 49 L HN -0.237 8.025 8.230 0.053 0.000 0.432 50 L N -5.331 115.824 121.223 -0.114 0.000 2.372 50 L HA 0.196 4.477 4.340 -0.099 0.000 0.273 50 L C -1.795 175.030 176.870 -0.075 0.000 0.989 50 L CA -0.727 54.055 54.840 -0.096 0.000 0.841 50 L CB 1.047 43.051 42.059 -0.092 0.000 1.225 50 L HN -0.386 7.788 8.230 -0.093 0.000 0.414 51 K N 4.200 124.559 120.400 -0.067 0.000 2.231 51 K HA 0.153 4.450 4.320 -0.039 0.000 0.255 51 K C -1.112 175.468 176.600 -0.033 0.000 1.108 51 K CA -0.686 55.574 56.287 -0.045 0.000 0.997 51 K CB -0.667 31.808 32.500 -0.041 0.000 1.549 51 K HN 0.290 8.495 8.250 -0.076 0.000 0.419 52 D N 3.533 123.915 120.400 -0.030 0.000 2.613 52 D HA 0.124 4.756 4.640 -0.013 0.000 0.230 52 D C -0.763 175.529 176.300 -0.013 0.000 1.365 52 D CA 0.484 54.473 54.000 -0.018 0.000 0.976 52 D CB 2.355 43.146 40.800 -0.015 0.000 1.415 52 D HN -0.272 8.076 8.370 -0.037 0.000 0.589 53 V N 0.710 120.622 119.914 -0.004 0.000 3.432 53 V HA 0.392 4.513 4.120 0.002 0.000 0.298 53 V C -0.488 175.613 176.094 0.012 0.000 1.464 53 V CA -0.987 61.314 62.300 0.003 0.000 1.046 53 V CB 1.044 32.868 31.823 0.002 0.000 0.887 53 V HN -0.011 8.177 8.190 -0.003 0.000 0.441 54 G N 1.191 109.997 108.800 0.010 0.000 2.709 54 G HA2 0.237 4.206 3.960 0.015 0.000 0.208 54 G HA3 0.237 4.203 3.960 0.010 0.000 0.208 54 G C 0.532 175.443 174.900 0.018 0.000 1.129 54 G CA 0.247 45.355 45.100 0.013 0.000 0.793 54 G HN -0.572 7.843 8.290 0.006 -0.122 0.524 55 S N 1.222 116.934 115.700 0.020 0.000 2.272 55 S HA 0.434 4.921 4.470 0.027 0.000 0.207 55 S C -0.691 173.933 174.600 0.040 0.000 1.336 55 S CA -1.491 56.724 58.200 0.026 0.000 1.259 55 S CB 0.319 63.529 63.200 0.018 0.000 1.130 55 S HN 0.038 8.691 8.310 0.016 -0.333 0.444 56 L N 2.892 124.148 121.223 0.055 0.000 2.109 56 L HA -0.205 4.188 4.340 0.089 0.000 0.207 56 L C 0.175 177.117 176.870 0.119 0.000 1.086 56 L CA 3.264 58.161 54.840 0.094 0.000 0.760 56 L CB -0.106 42.015 42.059 0.104 0.000 0.910 56 L HN 0.189 8.448 8.230 0.048 0.000 0.437 57 D N -3.057 117.391 120.400 0.081 0.000 2.263 57 D HA -0.338 4.342 4.640 0.067 0.000 0.208 57 D C 1.656 177.982 176.300 0.043 0.000 0.971 57 D CA 2.924 56.959 54.000 0.059 0.000 0.867 57 D CB -1.173 39.650 40.800 0.039 0.000 0.929 57 D HN 0.301 8.711 8.370 0.066 0.000 0.492 58 E N 0.276 120.502 120.200 0.043 0.000 2.153 58 E HA -0.392 3.971 4.350 0.021 0.000 0.194 58 E C 1.206 177.828 176.600 0.037 0.000 0.988 58 E CA 3.227 59.645 56.400 0.031 0.000 0.811 58 E CB -0.212 29.503 29.700 0.025 0.000 0.746 58 E HN 0.338 8.580 8.360 0.047 0.145 0.466 59 K N -1.633 118.809 120.400 0.069 0.000 2.067 59 K HA -0.163 4.192 4.320 0.058 0.000 0.203 59 K C 3.029 179.663 176.600 0.056 0.000 1.048 59 K CA 2.376 58.718 56.287 0.092 0.000 0.954 59 K CB -0.258 32.349 32.500 0.177 0.000 0.737 59 K HN -0.419 7.744 8.250 0.088 0.139 0.444 60 M N 1.634 121.256 119.600 0.036 0.000 2.080 60 M HA -0.376 3.918 4.480 -0.310 0.000 0.260 60 M C 1.018 177.264 176.300 -0.090 0.000 1.068 60 M CA 3.426 58.648 55.300 -0.129 0.000 1.109 60 M CB -0.137 32.393 32.600 -0.115 0.000 1.342 60 M HN -0.257 8.095 8.290 0.102 0.000 0.405 61 K N -5.078 115.300 120.400 -0.036 0.000 2.504 61 K HA -0.151 4.147 4.320 -0.037 0.000 0.195 61 K C 0.751 177.338 176.600 -0.021 0.000 1.036 61 K CA 1.775 58.046 56.287 -0.027 0.000 0.984 61 K CB -0.102 32.391 32.500 -0.011 0.000 0.788 61 K HN -0.104 8.138 8.250 -0.013 0.000 0.488 62 S N -3.294 112.395 115.700 -0.018 0.000 2.523 62 S HA 0.084 4.548 4.470 -0.010 0.000 0.217 62 S C -0.210 174.380 174.600 -0.016 0.000 0.996 62 S CA 0.784 58.978 58.200 -0.011 0.000 0.921 62 S CB 1.054 64.255 63.200 0.001 0.000 0.829 62 S HN -0.389 7.696 8.310 -0.017 0.215 0.495 63 L N -0.142 121.059 121.223 -0.036 0.000 2.526 63 L HA 0.130 4.458 4.340 -0.021 0.000 0.210 63 L C -0.685 176.155 176.870 -0.050 0.000 1.048 63 L CA 0.430 55.245 54.840 -0.042 0.000 0.852 63 L CB 1.198 43.222 42.059 -0.057 0.000 1.128 63 L HN -0.609 7.416 8.230 -0.053 0.174 0.482 64 D N 0.720 121.075 120.400 -0.075 0.000 2.371 64 D HA -0.078 4.533 4.640 -0.048 0.000 0.256 64 D C 0.460 176.742 176.300 -0.029 0.000 1.193 64 D CA 1.547 55.512 54.000 -0.058 0.000 0.881 64 D CB 0.564 41.318 40.800 -0.078 0.000 1.143 64 D HN -0.133 8.179 8.370 -0.096 0.000 0.473 65 V N 0.455 120.361 119.914 -0.014 0.000 3.650 65 V HA 0.147 4.263 4.120 -0.008 0.000 0.271 65 V C 0.029 176.121 176.094 -0.003 0.000 1.281 65 V CA 0.706 63.002 62.300 -0.006 0.000 1.120 65 V CB 0.090 31.914 31.823 0.001 0.000 0.856 65 V HN 0.072 8.256 8.190 -0.009 0.000 0.443 66 N N -0.901 117.798 118.700 -0.003 0.000 2.332 66 N HA -0.022 4.719 4.740 0.002 0.000 0.190 66 N C -0.814 174.694 175.510 -0.004 0.000 1.117 66 N CA -0.080 52.970 53.050 0.001 0.000 0.883 66 N CB 1.192 39.684 38.487 0.008 0.000 1.089 66 N HN -0.088 8.612 8.380 -0.007 -0.324 0.480 67 Q N -1.100 118.693 119.800 -0.012 0.000 2.455 67 Q HA -0.294 4.152 4.340 -0.026 -0.122 0.343 67 Q C -1.035 174.959 176.000 -0.010 0.000 1.458 67 Q CA 1.016 56.809 55.803 -0.016 0.000 0.923 67 Q CB -1.416 27.315 28.738 -0.012 0.000 1.149 67 Q HN -0.197 8.441 8.270 -0.017 -0.378 0.357 68 D N -1.255 119.138 120.400 -0.011 0.000 2.503 68 D HA 0.120 4.759 4.640 -0.002 0.000 0.218 68 D C -0.292 176.004 176.300 -0.005 0.000 1.183 68 D CA -0.827 53.171 54.000 -0.004 0.000 0.827 68 D CB 1.083 41.885 40.800 0.004 0.000 1.034 68 D HN -0.032 8.603 8.370 -0.016 -0.275 0.510 69 S N -2.404 113.286 115.700 -0.017 0.000 3.228 69 S HA -0.368 4.083 4.470 -0.032 0.000 0.282 69 S C -1.426 173.165 174.600 -0.015 0.000 1.286 69 S CA 2.130 60.319 58.200 -0.018 0.000 1.066 69 S CB -1.025 62.173 63.200 -0.003 0.000 1.277 69 S HN -0.274 8.087 8.310 -0.025 -0.066 0.661 70 E N -0.280 119.912 120.200 -0.013 0.000 2.402 70 E HA 0.325 4.843 4.350 0.012 -0.162 0.244 70 E C -1.445 175.163 176.600 0.013 0.000 0.945 70 E CA -1.195 55.210 56.400 0.008 0.000 0.774 70 E CB 2.153 31.866 29.700 0.023 0.000 1.296 70 E HN -0.629 7.901 8.360 -0.014 -0.178 0.414 71 L N 5.418 126.639 121.223 -0.004 0.000 2.530 71 L HA 0.067 4.402 4.340 -0.009 0.000 0.273 71 L C 0.108 177.075 176.870 0.160 0.000 1.141 71 L CA -1.032 53.822 54.840 0.024 0.000 0.905 71 L CB -2.046 39.978 42.059 -0.058 0.000 1.202 71 L HN 0.600 8.814 8.230 -0.026 0.000 0.473 72 K N 4.649 125.144 120.400 0.158 0.000 2.132 72 K HA -0.038 4.429 4.320 0.244 0.000 0.240 72 K C 0.806 177.610 176.600 0.340 0.000 1.036 72 K CA -0.439 55.987 56.287 0.232 0.000 0.888 72 K CB 0.525 33.130 32.500 0.176 0.000 1.071 72 K HN 0.115 8.428 8.250 0.106 0.000 0.502 73 F N 1.225 121.310 119.950 0.226 0.000 2.087 73 F HA -0.480 4.160 4.527 0.190 0.000 0.299 73 F C 1.260 177.175 175.800 0.192 0.000 1.100 73 F CA 5.026 63.135 58.000 0.182 0.000 1.226 73 F CB 0.322 39.377 39.000 0.092 0.000 0.983 73 F HN 0.821 9.409 8.300 0.480 0.000 0.479 74 N N -1.372 117.402 118.700 0.123 0.000 2.106 74 N HA -0.338 4.319 4.740 -0.139 0.000 0.188 74 N C 1.751 177.294 175.510 0.056 0.000 1.029 74 N CA 3.395 56.451 53.050 0.009 0.000 0.848 74 N CB -0.467 38.055 38.487 0.059 0.000 1.007 74 N HN 0.348 8.878 8.380 0.259 0.005 0.423 75 E N -0.428 119.830 120.200 0.098 0.000 2.150 75 E HA -0.357 4.020 4.350 0.045 0.000 0.193 75 E C 1.859 178.526 176.600 0.112 0.000 0.985 75 E CA 2.918 59.364 56.400 0.076 0.000 0.814 75 E CB -0.645 29.086 29.700 0.051 0.000 0.752 75 E HN -0.151 8.282 8.360 0.122 0.000 0.466 76 Y N 0.310 120.653 120.300 0.072 0.000 2.242 76 Y HA -0.298 4.380 4.550 0.214 0.000 0.291 76 Y C 1.880 177.817 175.900 0.063 0.000 1.137 76 Y CA 2.766 60.953 58.100 0.146 0.000 1.181 76 Y CB 0.487 39.095 38.460 0.247 0.000 0.989 76 Y HN 0.186 8.528 8.280 0.303 0.120 0.527 77 W N -0.995 120.168 121.300 -0.228 0.000 2.421 77 W HA -0.359 4.061 4.660 -0.400 0.000 0.270 77 W C 1.522 177.892 176.519 -0.249 0.000 1.233 77 W CA 4.075 61.214 57.345 -0.344 0.000 1.226 77 W CB 0.050 29.247 29.460 -0.438 0.000 1.121 77 W HN -0.187 8.095 8.180 0.171 0.000 0.579 78 R N -3.216 117.290 120.500 0.010 0.000 2.120 78 R HA -0.445 3.911 4.340 0.027 0.000 0.234 78 R C 2.067 178.313 176.300 -0.090 0.000 1.123 78 R CA 3.531 59.624 56.100 -0.012 0.000 0.975 78 R CB -0.560 29.743 30.300 0.005 0.000 0.866 78 R HN -0.644 7.502 8.270 0.045 0.151 0.446 79 L N -0.011 121.118 121.223 -0.157 0.000 2.017 79 L HA -0.249 4.043 4.340 -0.079 0.000 0.208 79 L C 1.218 177.920 176.870 -0.280 0.000 1.073 79 L CA 3.022 57.756 54.840 -0.176 0.000 0.745 79 L CB -0.187 41.762 42.059 -0.182 0.000 0.894 79 L HN -0.450 7.545 8.230 -0.174 0.131 0.432 80 I N -2.197 118.098 120.570 -0.458 0.000 2.264 80 I HA -0.574 3.342 4.170 -0.425 0.000 0.248 80 I C 1.885 177.819 176.117 -0.305 0.000 1.111 80 I CA 4.095 65.100 61.300 -0.493 0.000 1.382 80 I CB -0.906 36.567 38.000 -0.878 0.000 1.060 80 I HN -0.839 6.950 8.210 -0.574 0.076 0.418 81 G N -0.619 108.052 108.800 -0.216 0.000 2.433 81 G HA2 -0.371 3.549 3.960 -0.068 0.000 0.216 81 G HA3 -0.371 3.569 3.960 -0.034 0.000 0.216 81 G C 1.402 176.254 174.900 -0.080 0.000 1.186 81 G CA 2.147 47.194 45.100 -0.089 0.000 0.779 81 G HN -0.133 7.917 8.290 -0.234 0.099 0.543 82 E N 1.654 121.803 120.200 -0.084 0.000 2.204 82 E HA -0.202 4.117 4.350 -0.050 0.000 0.194 82 E C 2.454 179.004 176.600 -0.084 0.000 0.989 82 E CA 1.673 58.033 56.400 -0.068 0.000 0.824 82 E CB -0.665 29.002 29.700 -0.054 0.000 0.756 82 E HN -0.604 7.699 8.360 -0.095 0.000 0.477 83 L N -0.652 120.500 121.223 -0.120 0.000 2.017 83 L HA -0.357 3.917 4.340 -0.111 0.000 0.208 83 L C 2.043 178.853 176.870 -0.100 0.000 1.073 83 L CA 2.962 57.727 54.840 -0.125 0.000 0.745 83 L CB -0.454 41.501 42.059 -0.173 0.000 0.894 83 L HN 0.240 8.275 8.230 -0.147 0.107 0.432 84 A N -3.414 119.345 122.820 -0.101 0.000 2.019 84 A HA -0.279 4.000 4.320 -0.067 0.000 0.219 84 A C 1.064 178.617 177.584 -0.051 0.000 1.164 84 A CA 2.683 54.677 52.037 -0.071 0.000 0.644 84 A CB -0.798 18.163 19.000 -0.066 0.000 0.805 84 A HN -0.172 7.904 8.150 -0.123 0.000 0.449 85 K N -2.521 117.848 120.400 -0.051 0.000 2.137 85 K HA -0.153 4.149 4.320 -0.031 0.000 0.202 85 K C 1.836 178.411 176.600 -0.042 0.000 1.052 85 K CA 2.545 58.809 56.287 -0.039 0.000 0.961 85 K CB 0.322 32.802 32.500 -0.035 0.000 0.741 85 K HN -0.698 7.366 8.250 -0.062 0.149 0.452 86 E N -1.374 118.793 120.200 -0.054 0.000 2.409 86 E HA -0.158 4.161 4.350 -0.051 0.000 0.198 86 E C 2.127 178.690 176.600 -0.061 0.000 1.024 86 E CA 2.070 58.435 56.400 -0.059 0.000 0.861 86 E CB -0.593 29.064 29.700 -0.072 0.000 0.788 86 E HN 0.030 8.160 8.360 -0.061 0.193 0.521 87 I N -1.711 118.828 120.570 -0.052 0.000 3.226 87 I HA -0.157 3.981 4.170 -0.054 0.000 0.277 87 I C -0.142 175.957 176.117 -0.030 0.000 1.243 87 I CA 1.576 62.850 61.300 -0.042 0.000 1.459 87 I CB 0.145 38.127 38.000 -0.031 0.000 1.093 87 I HN -0.686 7.432 8.210 -0.050 0.062 0.453 88 R N -2.400 118.083 120.500 -0.029 0.000 2.310 88 R HA -0.000 4.329 4.340 -0.018 0.000 0.199 88 R C 0.933 177.220 176.300 -0.022 0.000 0.891 88 R CA 1.249 57.337 56.100 -0.021 0.000 1.060 88 R CB 1.332 31.622 30.300 -0.017 0.000 1.188 88 R HN -0.588 7.505 8.270 -0.033 0.158 0.607 89 K N -1.514 118.870 120.400 -0.027 0.000 2.121 89 K HA -0.092 4.216 4.320 -0.021 0.000 0.203 89 K C 0.281 176.863 176.600 -0.030 0.000 1.041 89 K CA 0.717 56.989 56.287 -0.025 0.000 0.969 89 K CB 1.051 33.537 32.500 -0.025 0.000 0.799 89 K HN 0.080 8.207 8.250 -0.030 0.105 0.456 90 K N -3.062 117.314 120.400 -0.039 0.000 1.692 90 K HA -0.390 4.187 4.320 -0.055 -0.289 0.132 90 K C -0.254 176.323 176.600 -0.037 0.000 1.028 90 K CA 2.087 58.346 56.287 -0.045 0.000 0.304 90 K CB -0.865 31.606 32.500 -0.049 0.000 0.686 90 K HN -0.534 7.607 8.250 -0.041 0.085 0.815 91 K N 0.164 120.544 120.400 -0.033 0.000 2.682 91 K HA 0.136 4.441 4.320 -0.025 0.000 0.189 91 K C -1.413 175.175 176.600 -0.021 0.000 1.062 91 K CA -0.972 55.299 56.287 -0.026 0.000 0.997 91 K CB 0.314 32.798 32.500 -0.027 0.000 1.405 91 K HN 0.107 8.336 8.250 -0.034 0.000 0.588 92 D N 4.511 124.900 120.400 -0.019 0.000 2.597 92 D HA -0.106 4.525 4.640 -0.015 0.000 0.228 92 D C -0.770 175.522 176.300 -0.013 0.000 1.120 92 D CA 1.469 55.460 54.000 -0.015 0.000 1.083 92 D CB -1.569 39.222 40.800 -0.014 0.000 1.116 92 D HN 0.263 8.621 8.370 -0.020 0.000 0.487 93 L N 0.634 121.850 121.223 -0.013 0.000 2.304 93 L HA 0.151 4.485 4.340 -0.009 0.000 0.247 93 L C -0.489 176.375 176.870 -0.010 0.000 1.110 93 L CA 1.457 56.291 54.840 -0.011 0.000 1.249 93 L CB 1.450 43.502 42.059 -0.011 0.000 2.495 93 L HN 0.127 8.297 8.230 -0.014 0.052 0.543 94 K N -1.124 119.269 120.400 -0.011 0.000 2.469 94 K HA 0.148 4.462 4.320 -0.009 0.000 0.228 94 K C -0.472 176.121 176.600 -0.011 0.000 1.266 94 K CA 0.096 56.377 56.287 -0.010 0.000 0.775 94 K CB 2.075 34.569 32.500 -0.011 0.000 1.582 94 K HN -0.567 7.675 8.250 -0.013 0.000 0.415 95 I N -0.205 120.357 120.570 -0.014 0.000 2.498 95 I HA 0.194 4.357 4.170 -0.013 0.000 0.290 95 I C -0.748 175.357 176.117 -0.020 0.000 1.032 95 I CA -0.948 60.343 61.300 -0.015 0.000 1.073 95 I CB 1.899 39.891 38.000 -0.015 0.000 1.251 95 I HN -0.012 8.189 8.210 -0.015 0.000 0.426 96 R N 5.397 125.886 120.500 -0.019 0.000 2.006 96 R HA 0.077 4.399 4.340 -0.029 0.000 0.181 96 R C -0.071 176.213 176.300 -0.026 0.000 1.617 96 R CA -0.303 55.782 56.100 -0.024 0.000 1.276 96 R CB 1.097 31.385 30.300 -0.020 0.000 1.107 96 R HN 0.253 8.513 8.270 -0.016 0.000 0.474 97 K N -1.835 118.555 120.400 -0.017 0.000 1.462 97 K HA -0.311 4.005 4.320 -0.007 0.000 0.669 97 K C -1.575 175.017 176.600 -0.014 0.000 1.902 97 K CA 1.010 57.290 56.287 -0.012 0.000 1.050 97 K CB -0.088 32.406 32.500 -0.010 0.000 1.861 97 K HN -0.122 8.119 8.250 -0.014 0.000 0.563 98 K N 0.000 120.399 120.400 -0.002 0.000 2.780 98 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 98 K CA 0.000 56.293 56.287 0.010 0.000 0.838 98 K CB 0.000 32.513 32.500 0.022 0.000 1.064 98 K HN 0.000 8.253 8.250 0.005 0.000 0.543