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 2ki6_1_D DATA FIRST_RESID 1 DATA SEQUENCE MAAEPLTELE ESIETVVTTF FTFARQEGRK DSLSVNEFKE LVTQQLPHLL DATA SEQUENCE KDVGSLDEKM KSLDVNQDSE LKFNEYWRLI GELAKEIRKK KDLXIRKK 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 4.498 4.480 0.030 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 A N 1.135 123.944 122.820 -0.019 0.000 2.521 2 A HA 0.156 4.437 4.320 -0.065 0.000 0.298 2 A C -1.041 176.520 177.584 -0.037 0.000 1.044 2 A CA -0.093 51.917 52.037 -0.045 0.000 0.911 2 A CB 0.904 19.870 19.000 -0.056 0.000 1.376 2 A HN -0.066 8.076 8.150 -0.013 0.000 0.392 3 A N 1.207 124.001 122.820 -0.043 0.000 1.463 3 A HA -0.218 4.081 4.320 -0.035 0.000 0.231 3 A C -0.087 177.482 177.584 -0.025 0.000 1.159 3 A CA 0.257 52.272 52.037 -0.037 0.000 0.916 3 A CB -0.118 18.855 19.000 -0.044 0.000 1.047 3 A HN 0.080 8.201 8.150 -0.049 0.000 0.190 4 E N 3.388 123.577 120.200 -0.019 0.000 2.622 4 E HA 0.087 4.430 4.350 -0.012 0.000 0.255 4 E C -1.192 175.400 176.600 -0.015 0.000 1.313 4 E CA -1.852 54.539 56.400 -0.014 0.000 1.011 4 E CB 0.328 30.021 29.700 -0.011 0.000 1.173 4 E HN 0.136 8.484 8.360 -0.021 0.000 0.601 5 P HA -0.236 4.179 4.420 -0.008 0.000 0.268 5 P C -1.584 175.708 177.300 -0.013 0.000 1.140 5 P CA 0.855 63.949 63.100 -0.010 0.000 0.751 5 P CB 0.100 31.795 31.700 -0.008 0.000 0.740 6 L N 2.918 124.135 121.223 -0.011 0.000 2.816 6 L HA 0.343 4.674 4.340 -0.015 0.000 0.245 6 L C -0.540 176.324 176.870 -0.009 0.000 1.687 6 L CA -0.868 53.964 54.840 -0.012 0.000 1.762 6 L CB 1.371 43.423 42.059 -0.013 0.000 2.007 6 L HN -0.226 7.999 8.230 -0.008 0.000 0.558 7 T N -1.813 112.736 114.554 -0.008 0.000 2.724 7 T HA 0.175 4.523 4.350 -0.005 0.000 0.274 7 T C -0.116 174.583 174.700 -0.002 0.000 0.984 7 T CA -1.606 60.491 62.100 -0.005 0.000 1.024 7 T CB 1.672 70.537 68.868 -0.006 0.000 1.320 7 T HN -0.400 7.880 8.240 -0.009 -0.046 0.555 8 E N 1.644 121.843 120.200 -0.000 0.000 2.051 8 E HA -0.242 4.110 4.350 0.003 0.000 0.192 8 E C 1.655 178.258 176.600 0.004 0.000 0.991 8 E CA 3.460 59.861 56.400 0.002 0.000 0.799 8 E CB -0.153 29.549 29.700 0.003 0.000 0.748 8 E HN 0.352 8.712 8.360 -0.001 0.000 0.449 9 L N -3.353 117.872 121.223 0.004 0.000 2.395 9 L HA -0.020 4.326 4.340 0.010 0.000 0.218 9 L C 2.142 179.016 176.870 0.007 0.000 1.130 9 L CA 1.847 56.691 54.840 0.007 0.000 0.826 9 L CB 0.075 42.139 42.059 0.007 0.000 0.941 9 L HN -0.022 8.209 8.230 0.002 0.000 0.451 10 E N -0.394 119.807 120.200 0.002 0.000 2.208 10 E HA -0.294 4.056 4.350 -0.001 0.000 0.193 10 E C 2.219 178.821 176.600 0.003 0.000 0.988 10 E CA 3.115 59.514 56.400 -0.002 0.000 0.828 10 E CB -0.317 29.377 29.700 -0.009 0.000 0.763 10 E HN 0.416 8.635 8.360 -0.000 0.141 0.478 11 E N -0.433 119.770 120.200 0.004 0.000 2.038 11 E HA -0.358 3.995 4.350 0.005 0.000 0.195 11 E C 2.306 178.915 176.600 0.014 0.000 1.000 11 E CA 3.280 59.685 56.400 0.008 0.000 0.803 11 E CB -0.306 29.399 29.700 0.008 0.000 0.750 11 E HN -0.456 7.906 8.360 0.003 0.000 0.448 12 S N -1.748 113.962 115.700 0.017 0.000 2.453 12 S HA -0.170 4.314 4.470 0.022 0.000 0.231 12 S C 2.293 176.912 174.600 0.031 0.000 1.005 12 S CA 2.835 61.048 58.200 0.022 0.000 0.949 12 S CB -0.050 63.162 63.200 0.020 0.000 0.774 12 S HN -0.518 7.800 8.310 0.014 0.000 0.510 13 I N -1.640 118.949 120.570 0.031 0.000 2.500 13 I HA -0.168 4.037 4.170 0.058 0.000 0.252 13 I C 1.275 177.414 176.117 0.037 0.000 1.142 13 I CA 2.334 63.660 61.300 0.042 0.000 1.451 13 I CB -0.549 37.474 38.000 0.039 0.000 1.093 13 I HN -0.854 7.370 8.210 0.023 0.000 0.430 14 E N 0.825 121.039 120.200 0.024 0.000 2.038 14 E HA -0.364 3.997 4.350 0.019 0.000 0.195 14 E C 2.298 178.920 176.600 0.037 0.000 1.000 14 E CA 3.029 59.442 56.400 0.021 0.000 0.803 14 E CB -0.586 29.118 29.700 0.006 0.000 0.750 14 E HN -0.279 8.007 8.360 0.017 0.084 0.448 15 T N 0.013 114.588 114.554 0.035 0.000 2.737 15 T HA -0.282 4.095 4.350 0.044 0.000 0.269 15 T C 2.371 177.104 174.700 0.054 0.000 1.040 15 T CA 4.150 66.275 62.100 0.042 0.000 1.142 15 T CB -0.195 68.693 68.868 0.033 0.000 0.861 15 T HN 0.001 8.258 8.240 0.029 0.000 0.456 16 V N -3.211 116.736 119.914 0.054 0.000 2.453 16 V HA -0.129 4.018 4.120 0.045 0.000 0.247 16 V C 1.449 177.602 176.094 0.098 0.000 1.048 16 V CA 2.930 65.266 62.300 0.061 0.000 1.049 16 V CB -0.514 31.342 31.823 0.055 0.000 0.672 16 V HN -0.823 7.387 8.190 0.049 0.009 0.457 17 V N 2.102 122.074 119.914 0.098 0.000 2.343 17 V HA -0.404 3.782 4.120 0.109 0.000 0.247 17 V C 2.263 178.523 176.094 0.277 0.000 1.051 17 V CA 4.001 66.388 62.300 0.145 0.000 1.036 17 V CB -1.329 30.537 31.823 0.071 0.000 0.654 17 V HN -0.634 7.521 8.190 0.073 0.079 0.451 18 T N -0.551 114.103 114.554 0.166 0.000 2.849 18 T HA -0.258 4.218 4.350 0.210 0.000 0.270 18 T C 1.381 176.212 174.700 0.219 0.000 1.066 18 T CA 4.726 66.935 62.100 0.181 0.000 1.130 18 T CB -0.320 68.612 68.868 0.107 0.000 0.864 18 T HN 0.467 8.772 8.240 0.108 0.000 0.481 19 T N 3.048 117.697 114.554 0.158 0.000 2.732 19 T HA -0.198 4.232 4.350 0.134 0.000 0.261 19 T C 1.349 176.094 174.700 0.075 0.000 1.040 19 T CA 4.316 66.462 62.100 0.077 0.000 1.145 19 T CB -0.107 68.724 68.868 -0.060 0.000 0.866 19 T HN -0.873 7.311 8.240 0.133 0.136 0.427 20 F N 3.243 123.137 119.950 -0.093 0.000 2.063 20 F HA -0.490 3.830 4.527 -0.345 0.000 0.298 20 F C 0.629 176.414 175.800 -0.025 0.000 1.109 20 F CA 3.328 61.212 58.000 -0.193 0.000 1.212 20 F CB -0.132 38.708 39.000 -0.267 0.000 0.973 20 F HN -0.524 7.913 8.300 0.229 0.000 0.480 21 F N -2.529 117.330 119.950 -0.152 0.000 2.202 21 F HA -0.283 3.894 4.527 -0.584 0.000 0.301 21 F C 1.578 177.296 175.800 -0.137 0.000 1.082 21 F CA 2.710 60.567 58.000 -0.237 0.000 1.313 21 F CB 0.685 39.714 39.000 0.048 0.000 1.024 21 F HN 0.528 9.037 8.300 0.535 0.112 0.495 22 T N -3.391 111.249 114.554 0.144 0.000 3.235 22 T HA -0.082 4.245 4.350 -0.038 0.000 0.251 22 T C 0.217 174.960 174.700 0.072 0.000 1.060 22 T CA 1.467 63.623 62.100 0.093 0.000 0.949 22 T CB -0.473 68.498 68.868 0.172 0.000 1.020 22 T HN -0.474 7.803 8.240 0.251 0.114 0.564 23 F N 0.437 120.245 119.950 -0.237 0.000 2.815 23 F HA 0.131 4.559 4.527 -0.164 0.000 0.328 23 F C -0.883 174.732 175.800 -0.308 0.000 0.982 23 F CA 0.859 58.723 58.000 -0.227 0.000 1.154 23 F CB 2.192 41.074 39.000 -0.198 0.000 0.980 23 F HN -0.491 7.710 8.300 -0.003 0.098 0.603 24 A N -2.143 120.491 122.820 -0.310 0.000 2.178 24 A HA 0.175 4.563 4.320 -0.292 -0.244 0.211 24 A C 0.212 177.573 177.584 -0.372 0.000 1.157 24 A CA 0.607 52.391 52.037 -0.422 0.000 0.780 24 A CB 0.351 18.885 19.000 -0.776 0.000 0.828 24 A HN -0.405 7.513 8.150 -0.386 0.000 0.476 25 R N -3.104 117.163 120.500 -0.389 0.000 2.788 25 R HA -0.048 4.100 4.340 -0.321 0.000 0.264 25 R C 0.267 176.434 176.300 -0.221 0.000 1.267 25 R CA -0.205 55.696 56.100 -0.333 0.000 1.213 25 R CB -1.799 28.265 30.300 -0.394 0.000 1.256 25 R HN -0.574 7.422 8.270 -0.399 0.034 0.556 26 Q N -0.267 119.418 119.800 -0.191 0.000 2.063 26 Q HA -0.063 4.185 4.340 -0.155 0.000 0.194 26 Q C 0.829 176.765 176.000 -0.106 0.000 0.974 26 Q CA 2.359 58.073 55.803 -0.147 0.000 0.827 26 Q CB 0.407 29.062 28.738 -0.139 0.000 0.902 26 Q HN -0.064 8.068 8.270 -0.201 0.017 0.462 27 E N -0.824 119.325 120.200 -0.085 0.000 2.045 27 E HA -0.033 4.283 4.350 -0.056 0.000 0.195 27 E C 0.801 177.368 176.600 -0.055 0.000 0.953 27 E CA 0.528 56.893 56.400 -0.058 0.000 0.859 27 E CB 0.572 30.250 29.700 -0.037 0.000 0.854 27 E HN 0.237 8.957 8.360 -0.089 -0.414 0.471 28 G N -1.084 107.687 108.800 -0.049 0.000 2.477 28 G HA2 0.086 4.018 3.960 -0.047 0.000 0.304 28 G HA3 0.086 4.027 3.960 -0.031 0.000 0.304 28 G C -1.681 173.173 174.900 -0.077 0.000 1.175 28 G CA -0.651 44.420 45.100 -0.048 0.000 0.907 28 G HN -0.184 8.082 8.290 -0.040 0.000 0.509 29 R N -1.373 119.081 120.500 -0.077 0.000 1.795 29 R HA -0.373 3.925 4.340 -0.070 0.000 0.370 29 R C 0.044 176.256 176.300 -0.147 0.000 1.246 29 R CA 0.550 56.603 56.100 -0.077 0.000 1.151 29 R CB 0.597 30.882 30.300 -0.025 0.000 3.310 29 R HN 0.159 8.388 8.270 -0.069 0.000 0.486 30 K N -0.079 120.188 120.400 -0.222 0.000 2.296 30 K HA -0.267 3.910 4.320 -0.474 -0.141 0.200 30 K C 0.350 176.741 176.600 -0.349 0.000 1.048 30 K CA 2.401 58.428 56.287 -0.434 0.000 0.966 30 K CB 0.052 32.131 32.500 -0.702 0.000 0.754 30 K HN 0.203 8.344 8.250 -0.182 0.000 0.466 31 D N -3.030 117.347 120.400 -0.039 0.000 2.347 31 D HA -0.036 4.890 4.640 0.478 0.000 0.215 31 D C -0.588 175.848 176.300 0.227 0.000 0.976 31 D CA 1.335 55.495 54.000 0.267 0.000 0.884 31 D CB -0.165 40.838 40.800 0.338 0.000 0.915 31 D HN 0.225 8.536 8.370 -0.030 0.040 0.526 32 S N -2.915 112.805 115.700 0.032 0.000 2.538 32 S HA 0.154 4.793 4.470 0.143 -0.084 0.288 32 S C -0.747 173.814 174.600 -0.066 0.000 1.108 32 S CA -1.534 56.700 58.200 0.057 0.000 0.971 32 S CB 2.779 66.040 63.200 0.101 0.000 1.041 32 S HN -0.800 7.435 8.310 -0.048 0.046 0.483 33 L N 4.162 125.373 121.223 -0.019 0.000 2.416 33 L HA 0.086 4.475 4.340 -0.166 -0.149 0.272 33 L C -0.419 176.525 176.870 0.122 0.000 1.161 33 L CA -0.009 54.818 54.840 -0.021 0.000 0.845 33 L CB -0.119 41.946 42.059 0.009 0.000 1.119 33 L HN 0.053 8.332 8.230 0.081 0.000 0.464 34 S N 2.368 118.119 115.700 0.086 0.000 2.648 34 S HA 0.326 4.862 4.470 0.110 0.000 0.305 34 S C -1.129 173.557 174.600 0.143 0.000 1.094 34 S CA -0.817 57.440 58.200 0.094 0.000 0.983 34 S CB 2.852 66.067 63.200 0.025 0.000 1.101 34 S HN 0.145 8.701 8.310 0.022 -0.232 0.514 35 V N 1.626 121.607 119.914 0.112 0.000 3.021 35 V HA 0.133 4.371 4.120 0.198 0.000 0.385 35 V C -1.627 174.517 176.094 0.083 0.000 1.303 35 V CA -1.409 60.963 62.300 0.119 0.000 1.471 35 V CB -1.205 30.658 31.823 0.067 0.000 1.419 35 V HN 0.462 8.699 8.190 0.078 0.000 0.551 36 N N 1.151 119.897 118.700 0.077 0.000 2.635 36 N HA 0.107 4.896 4.740 0.083 0.000 0.252 36 N C -1.739 173.799 175.510 0.047 0.000 1.589 36 N CA 0.549 53.635 53.050 0.061 0.000 0.828 36 N CB 1.010 39.514 38.487 0.028 0.000 1.403 36 N HN -0.323 8.163 8.380 0.071 -0.064 0.518 37 E N -1.667 118.590 120.200 0.094 0.000 2.926 37 E HA 0.011 4.395 4.350 0.057 0.000 0.232 37 E C -0.315 176.367 176.600 0.138 0.000 1.095 37 E CA 0.477 56.923 56.400 0.075 0.000 1.755 37 E CB 1.207 30.905 29.700 -0.002 0.000 2.411 37 E HN -0.368 8.081 8.360 0.148 0.000 1.046 38 F N 1.704 121.697 119.950 0.072 0.000 2.060 38 F HA -0.310 4.288 4.527 0.119 0.000 0.295 38 F C 1.004 176.861 175.800 0.095 0.000 1.120 38 F CA 4.319 62.378 58.000 0.098 0.000 1.205 38 F CB 0.520 39.579 39.000 0.098 0.000 0.986 38 F HN 0.503 8.979 8.300 0.293 0.000 0.470 39 K N -0.816 119.799 120.400 0.358 0.000 2.097 39 K HA -0.400 4.078 4.320 0.262 0.000 0.206 39 K C 2.315 179.028 176.600 0.188 0.000 1.049 39 K CA 4.005 60.430 56.287 0.230 0.000 0.933 39 K CB -0.623 31.957 32.500 0.133 0.000 0.717 39 K HN 0.404 8.842 8.250 0.314 0.000 0.442 40 E N -2.130 118.177 120.200 0.179 0.000 2.153 40 E HA -0.315 4.118 4.350 0.139 0.000 0.194 40 E C 2.291 179.042 176.600 0.251 0.000 0.988 40 E CA 2.740 59.248 56.400 0.179 0.000 0.811 40 E CB -0.459 29.327 29.700 0.144 0.000 0.746 40 E HN 0.091 8.549 8.360 0.177 0.007 0.466 41 L N -0.324 121.039 121.223 0.234 0.000 2.044 41 L HA -0.189 4.175 4.340 0.039 0.000 0.205 41 L C 1.775 178.678 176.870 0.055 0.000 1.075 41 L CA 3.089 57.971 54.840 0.069 0.000 0.747 41 L CB -0.152 41.839 42.059 -0.113 0.000 0.903 41 L HN -0.789 7.443 8.230 0.225 0.133 0.435 42 V N -3.563 116.434 119.914 0.139 0.000 2.358 42 V HA -0.366 3.810 4.120 0.092 0.000 0.246 42 V C 2.295 178.448 176.094 0.099 0.000 1.047 42 V CA 4.144 66.523 62.300 0.131 0.000 1.035 42 V CB -1.281 30.657 31.823 0.192 0.000 0.658 42 V HN 0.080 8.397 8.190 0.211 0.000 0.452 43 T N 0.941 115.561 114.554 0.111 0.000 2.915 43 T HA -0.222 4.175 4.350 0.077 0.000 0.269 43 T C 0.813 175.565 174.700 0.087 0.000 1.071 43 T CA 3.948 66.103 62.100 0.090 0.000 1.132 43 T CB -0.215 68.705 68.868 0.087 0.000 0.878 43 T HN -0.037 8.283 8.240 0.134 0.000 0.479 44 Q N 0.488 120.352 119.800 0.107 0.000 2.389 44 Q HA 0.040 4.435 4.340 0.092 0.000 0.201 44 Q C 1.307 177.350 176.000 0.071 0.000 0.956 44 Q CA 1.694 57.562 55.803 0.110 0.000 0.871 44 Q CB 0.792 29.646 28.738 0.194 0.000 0.990 44 Q HN -0.544 7.670 8.270 0.122 0.129 0.554 45 Q N -2.132 117.683 119.800 0.024 0.000 2.269 45 Q HA 0.030 4.368 4.340 -0.003 0.000 0.201 45 Q C 1.009 177.007 176.000 -0.004 0.000 0.946 45 Q CA 1.524 57.310 55.803 -0.029 0.000 0.877 45 Q CB 1.071 29.712 28.738 -0.162 0.000 0.963 45 Q HN -0.204 8.078 8.270 0.020 0.000 0.472 46 L N -2.008 119.225 121.223 0.017 0.000 2.999 46 L HA 0.461 4.814 4.340 0.022 0.000 0.263 46 L C -2.613 174.289 176.870 0.053 0.000 1.320 46 L CA -2.942 51.915 54.840 0.028 0.000 0.913 46 L CB -1.265 40.807 42.059 0.021 0.000 1.296 46 L HN -0.707 7.539 8.230 0.026 0.000 0.546 47 P HA 0.133 4.596 4.420 0.071 0.000 0.234 47 P C 0.080 177.457 177.300 0.128 0.000 1.175 47 P CA 0.919 64.070 63.100 0.084 0.000 0.801 47 P CB 0.657 32.401 31.700 0.073 0.000 0.891 48 H N -1.791 117.283 119.070 0.007 0.000 2.422 48 H HA -0.025 4.533 4.556 0.004 0.000 0.303 48 H C 0.547 175.874 175.328 -0.002 0.000 1.033 48 H CA 0.790 56.840 56.048 0.003 0.000 1.335 48 H CB 0.659 30.422 29.762 0.002 0.000 1.458 48 H HN -0.147 8.239 8.280 0.176 0.000 0.556 49 L N -1.166 120.026 121.223 -0.051 0.000 1.994 49 L HA -0.201 4.001 4.340 -0.230 0.000 0.208 49 L C -0.057 176.764 176.870 -0.083 0.000 1.071 49 L CA 1.554 56.319 54.840 -0.124 0.000 0.745 49 L CB 0.409 42.427 42.059 -0.069 0.000 0.892 49 L HN -0.002 8.256 8.230 0.047 0.000 0.431 50 L N -3.222 117.984 121.223 -0.029 0.000 2.288 50 L HA 0.087 4.407 4.340 -0.033 0.000 0.283 50 L C -0.363 176.509 176.870 0.004 0.000 1.072 50 L CA -0.769 54.062 54.840 -0.015 0.000 0.862 50 L CB -0.671 41.391 42.059 0.006 0.000 1.245 50 L HN -0.680 7.546 8.230 -0.007 0.000 0.432 51 K N 3.916 124.312 120.400 -0.007 0.000 3.226 51 K HA 0.057 4.395 4.320 0.031 0.000 0.268 51 K C -0.685 175.921 176.600 0.009 0.000 1.217 51 K CA -0.418 55.875 56.287 0.011 0.000 1.242 51 K CB -1.452 31.051 32.500 0.006 0.000 1.389 51 K HN 0.468 8.702 8.250 -0.027 0.000 0.406 52 D N -0.637 119.770 120.400 0.012 0.000 3.220 52 D HA 0.049 4.694 4.640 0.008 0.000 0.309 52 D C -0.282 176.028 176.300 0.017 0.000 1.276 52 D CA 0.364 54.369 54.000 0.008 0.000 0.736 52 D CB 0.487 41.284 40.800 -0.004 0.000 1.304 52 D HN -0.446 7.829 8.370 0.018 0.106 0.582 53 V N -2.820 117.111 119.914 0.028 0.000 3.217 53 V HA 0.089 4.239 4.120 0.050 0.000 0.264 53 V C 0.595 176.707 176.094 0.030 0.000 1.135 53 V CA 0.981 63.305 62.300 0.040 0.000 1.142 53 V CB -0.027 31.826 31.823 0.050 0.000 0.754 53 V HN -0.180 8.027 8.190 0.029 0.000 0.484 54 G N -1.189 107.622 108.800 0.018 0.000 2.744 54 G HA2 -0.041 3.928 3.960 0.015 0.000 0.211 54 G HA3 -0.041 3.926 3.960 0.011 0.000 0.211 54 G C 0.104 175.005 174.900 0.002 0.000 1.146 54 G CA 0.521 45.628 45.100 0.012 0.000 0.787 54 G HN 0.256 8.504 8.290 0.017 0.053 0.534 55 S N 0.784 116.482 115.700 -0.003 0.000 2.624 55 S HA 0.229 4.689 4.470 -0.017 0.000 0.246 55 S C 0.413 174.995 174.600 -0.030 0.000 1.072 55 S CA -3.020 55.170 58.200 -0.016 0.000 1.045 55 S CB -0.586 62.604 63.200 -0.016 0.000 0.851 55 S HN -0.460 7.706 8.310 0.001 0.145 0.480 56 L N 2.104 123.310 121.223 -0.029 0.000 2.012 56 L HA -0.293 4.012 4.340 -0.058 0.000 0.210 56 L C 0.863 177.666 176.870 -0.112 0.000 1.073 56 L CA 3.467 58.270 54.840 -0.062 0.000 0.748 56 L CB -0.402 41.639 42.059 -0.031 0.000 0.891 56 L HN -0.387 7.761 8.230 -0.012 0.075 0.431 57 D N -2.565 117.784 120.400 -0.084 0.000 2.170 57 D HA -0.474 4.101 4.640 -0.109 0.000 0.193 57 D C 2.117 178.365 176.300 -0.087 0.000 1.004 57 D CA 4.442 58.390 54.000 -0.085 0.000 0.860 57 D CB -0.679 40.091 40.800 -0.049 0.000 0.931 57 D HN 0.284 8.621 8.370 -0.056 0.000 0.448 58 E N -0.299 119.860 120.200 -0.069 0.000 2.051 58 E HA -0.439 3.880 4.350 -0.053 0.000 0.192 58 E C 1.986 178.538 176.600 -0.081 0.000 0.991 58 E CA 3.004 59.367 56.400 -0.061 0.000 0.799 58 E CB -0.225 29.448 29.700 -0.045 0.000 0.748 58 E HN -0.510 7.806 8.360 -0.059 0.009 0.449 59 K N -0.499 119.841 120.400 -0.101 0.000 2.032 59 K HA -0.348 3.918 4.320 -0.090 0.000 0.209 59 K C 2.265 178.758 176.600 -0.177 0.000 1.048 59 K CA 3.277 59.490 56.287 -0.122 0.000 0.927 59 K CB -0.493 31.933 32.500 -0.123 0.000 0.712 59 K HN -0.330 7.793 8.250 -0.093 0.071 0.441 60 M N 0.115 119.560 119.600 -0.259 0.000 2.073 60 M HA -0.450 3.776 4.480 -0.422 0.000 0.258 60 M C 1.058 177.270 176.300 -0.147 0.000 1.070 60 M CA 3.136 58.256 55.300 -0.300 0.000 1.103 60 M CB -0.442 31.968 32.600 -0.317 0.000 1.321 60 M HN 0.285 8.313 8.290 -0.251 0.111 0.405 61 K N -1.372 118.967 120.400 -0.101 0.000 2.063 61 K HA -0.423 3.869 4.320 -0.046 0.000 0.208 61 K C 2.334 178.909 176.600 -0.043 0.000 1.048 61 K CA 3.546 59.799 56.287 -0.057 0.000 0.928 61 K CB -0.042 32.431 32.500 -0.045 0.000 0.713 61 K HN 0.063 8.249 8.250 -0.108 0.000 0.442 62 S N -0.192 115.477 115.700 -0.052 0.000 2.382 62 S HA -0.319 4.136 4.470 -0.025 0.000 0.228 62 S C 2.158 176.743 174.600 -0.026 0.000 1.027 62 S CA 3.170 61.348 58.200 -0.037 0.000 0.991 62 S CB -0.022 63.152 63.200 -0.044 0.000 0.823 62 S HN -0.174 8.031 8.310 -0.067 0.065 0.469 63 L N 1.560 122.760 121.223 -0.038 0.000 2.007 63 L HA -0.323 4.021 4.340 0.006 0.000 0.205 63 L C 2.566 179.457 176.870 0.035 0.000 1.073 63 L CA 3.248 58.087 54.840 -0.002 0.000 0.744 63 L CB -0.095 41.957 42.059 -0.011 0.000 0.898 63 L HN 0.199 8.194 8.230 -0.071 0.192 0.435 64 D N -2.224 118.190 120.400 0.023 0.000 2.354 64 D HA -0.238 4.614 4.640 0.089 -0.158 0.216 64 D C 2.276 178.608 176.300 0.054 0.000 0.970 64 D CA 2.861 56.891 54.000 0.051 0.000 0.905 64 D CB -0.026 40.791 40.800 0.029 0.000 0.903 64 D HN 0.246 8.607 8.370 -0.015 0.000 0.508 65 V N -1.711 118.227 119.914 0.040 0.000 2.592 65 V HA -0.427 3.704 4.120 0.018 0.000 0.262 65 V C 0.802 176.915 176.094 0.032 0.000 1.108 65 V CA 2.908 65.225 62.300 0.029 0.000 1.121 65 V CB -1.475 30.364 31.823 0.027 0.000 0.689 65 V HN -0.071 8.057 8.190 0.041 0.086 0.479 66 N N -0.070 118.656 118.700 0.043 0.000 2.348 66 N HA -0.257 4.504 4.740 0.034 0.000 0.185 66 N C 0.434 175.965 175.510 0.035 0.000 1.019 66 N CA 0.757 53.831 53.050 0.041 0.000 0.880 66 N CB -0.417 38.100 38.487 0.050 0.000 0.965 66 N HN -0.229 8.152 8.380 0.054 0.031 0.437 67 Q N -4.043 115.778 119.800 0.035 0.000 2.460 67 Q HA -0.359 4.104 4.340 0.025 -0.109 0.248 67 Q C 0.447 176.465 176.000 0.030 0.000 0.847 67 Q CA 1.416 57.235 55.803 0.026 0.000 1.214 67 Q CB -1.031 27.716 28.738 0.016 0.000 1.523 67 Q HN -0.156 8.049 8.270 0.041 0.089 0.602 68 D N -1.727 118.698 120.400 0.041 0.000 2.309 68 D HA -0.194 4.468 4.640 0.035 0.000 0.212 68 D C 0.352 176.679 176.300 0.045 0.000 0.968 68 D CA 1.324 55.350 54.000 0.043 0.000 0.882 68 D CB -0.384 40.448 40.800 0.053 0.000 0.918 68 D HN -0.046 8.604 8.370 0.047 -0.252 0.503 69 S N -2.953 112.777 115.700 0.049 0.000 3.261 69 S HA -0.340 4.198 4.470 0.045 -0.041 0.287 69 S C -1.179 173.465 174.600 0.073 0.000 1.281 69 S CA 2.057 60.286 58.200 0.049 0.000 1.053 69 S CB -1.181 62.038 63.200 0.032 0.000 1.251 69 S HN 0.057 8.718 8.310 0.049 -0.322 0.659 70 E N 0.580 120.832 120.200 0.087 0.000 2.105 70 E HA -0.011 4.406 4.350 0.112 0.000 0.285 70 E C -0.796 175.900 176.600 0.159 0.000 1.055 70 E CA -0.791 55.677 56.400 0.114 0.000 0.843 70 E CB 0.656 30.419 29.700 0.106 0.000 1.067 70 E HN -0.383 8.163 8.360 0.078 -0.140 0.398 71 L N 6.763 128.117 121.223 0.218 0.000 2.515 71 L HA 0.019 4.836 4.340 0.260 -0.320 0.281 71 L C -0.466 176.596 176.870 0.321 0.000 1.131 71 L CA -0.659 54.371 54.840 0.316 0.000 0.905 71 L CB -2.005 40.379 42.059 0.541 0.000 1.246 71 L HN -0.047 8.313 8.230 0.217 0.000 0.463 72 K N 4.687 125.259 120.400 0.287 0.000 2.117 72 K HA -0.068 4.413 4.320 0.269 0.000 0.240 72 K C 0.115 176.934 176.600 0.364 0.000 1.031 72 K CA -0.666 55.793 56.287 0.287 0.000 0.909 72 K CB 1.588 34.225 32.500 0.229 0.000 1.097 72 K HN 0.330 9.098 8.250 0.261 -0.362 0.492 73 F N 2.903 122.999 119.950 0.243 0.000 2.661 73 F HA -0.033 4.667 4.527 0.288 0.000 0.356 73 F C -0.756 175.136 175.800 0.153 0.000 1.244 73 F CA -0.394 57.741 58.000 0.226 0.000 1.290 73 F CB -1.203 37.916 39.000 0.198 0.000 1.677 73 F HN 0.110 8.685 8.300 0.459 0.000 0.649 74 N N 0.941 119.885 118.700 0.406 0.000 3.312 74 N HA -0.235 4.758 4.740 0.422 0.000 0.248 74 N C -1.580 174.093 175.510 0.273 0.000 1.126 74 N CA 0.413 53.664 53.050 0.335 0.000 0.690 74 N CB -1.198 37.411 38.487 0.204 0.000 1.126 74 N HN 0.185 8.762 8.380 0.395 0.040 0.570 75 E N -1.154 119.214 120.200 0.279 0.000 2.057 75 E HA -0.146 4.325 4.350 0.202 0.000 0.191 75 E C 0.791 177.541 176.600 0.249 0.000 0.959 75 E CA 1.997 58.541 56.400 0.239 0.000 0.828 75 E CB 0.472 30.300 29.700 0.212 0.000 0.800 75 E HN -0.310 8.084 8.360 0.299 0.146 0.460 76 Y N 1.142 121.586 120.300 0.240 0.000 2.062 76 Y HA -0.499 4.273 4.550 0.370 0.000 0.273 76 Y C 1.133 177.123 175.900 0.150 0.000 1.206 76 Y CA 3.472 61.719 58.100 0.245 0.000 1.125 76 Y CB -0.255 38.316 38.460 0.185 0.000 0.951 76 Y HN -0.265 8.280 8.280 0.442 0.000 0.501 77 W N -1.534 119.570 121.300 -0.326 0.000 2.292 77 W HA -0.517 3.800 4.660 -0.573 0.000 0.304 77 W C 1.826 178.139 176.519 -0.343 0.000 1.228 77 W CA 3.958 61.078 57.345 -0.376 0.000 1.241 77 W CB -0.356 29.050 29.460 -0.089 0.000 1.142 77 W HN -0.038 8.346 8.180 0.365 0.015 0.520 78 R N -2.029 118.219 120.500 -0.420 0.000 2.165 78 R HA -0.599 3.338 4.340 -0.673 0.000 0.254 78 R C 2.238 178.197 176.300 -0.568 0.000 1.153 78 R CA 3.125 58.926 56.100 -0.498 0.000 0.971 78 R CB -0.696 29.509 30.300 -0.159 0.000 0.878 78 R HN -0.555 7.700 8.270 -0.005 0.011 0.449 79 L N -0.660 120.266 121.223 -0.496 0.000 1.997 79 L HA -0.353 3.851 4.340 -0.227 0.000 0.216 79 L C 1.446 178.064 176.870 -0.420 0.000 1.074 79 L CA 3.475 58.093 54.840 -0.369 0.000 0.763 79 L CB -0.177 41.695 42.059 -0.311 0.000 0.890 79 L HN 0.135 7.952 8.230 -0.499 0.113 0.434 80 I N -3.409 116.808 120.570 -0.588 0.000 2.335 80 I HA -0.506 3.488 4.170 -0.293 0.000 0.251 80 I C 1.729 177.573 176.117 -0.456 0.000 1.129 80 I CA 3.496 64.524 61.300 -0.453 0.000 1.402 80 I CB -0.671 37.076 38.000 -0.420 0.000 1.069 80 I HN -0.291 7.445 8.210 -0.790 0.000 0.424 81 G N -0.429 107.976 108.800 -0.658 0.000 2.402 81 G HA2 -0.302 3.387 3.960 -0.452 0.000 0.216 81 G HA3 -0.302 3.294 3.960 -0.663 -0.034 0.216 81 G C 1.181 175.898 174.900 -0.304 0.000 1.162 81 G CA 2.089 46.870 45.100 -0.531 0.000 0.777 81 G HN -0.090 7.534 8.290 -0.878 0.140 0.539 82 E N 2.715 122.747 120.200 -0.279 0.000 2.047 82 E HA -0.259 3.998 4.350 -0.154 0.000 0.191 82 E C 2.685 179.197 176.600 -0.147 0.000 0.987 82 E CA 3.042 59.335 56.400 -0.179 0.000 0.799 82 E CB -0.206 29.401 29.700 -0.154 0.000 0.752 82 E HN -0.361 7.693 8.360 -0.343 0.101 0.449 83 L N -2.616 118.514 121.223 -0.155 0.000 2.012 83 L HA -0.363 3.917 4.340 -0.101 0.000 0.210 83 L C 2.196 178.998 176.870 -0.114 0.000 1.073 83 L CA 3.378 58.146 54.840 -0.121 0.000 0.748 83 L CB -1.249 40.745 42.059 -0.109 0.000 0.891 83 L HN 0.168 8.288 8.230 -0.183 0.000 0.431 84 A N -1.087 121.652 122.820 -0.136 0.000 1.873 84 A HA -0.383 3.887 4.320 -0.083 0.000 0.218 84 A C 2.028 179.561 177.584 -0.085 0.000 1.193 84 A CA 3.067 55.041 52.037 -0.105 0.000 0.629 84 A CB -0.792 18.138 19.000 -0.118 0.000 0.826 84 A HN 0.199 8.065 8.150 -0.180 0.176 0.447 85 K N -2.906 117.438 120.400 -0.094 0.000 2.062 85 K HA -0.276 4.009 4.320 -0.057 0.000 0.205 85 K C 2.305 178.866 176.600 -0.065 0.000 1.051 85 K CA 2.764 59.008 56.287 -0.071 0.000 0.941 85 K CB -0.357 32.102 32.500 -0.069 0.000 0.719 85 K HN -0.080 8.098 8.250 -0.121 0.000 0.440 86 E N 0.517 120.672 120.200 -0.075 0.000 2.108 86 E HA -0.382 4.123 4.350 -0.062 -0.192 0.203 86 E C 2.154 178.715 176.600 -0.065 0.000 1.022 86 E CA 3.146 59.504 56.400 -0.069 0.000 0.823 86 E CB -0.584 29.070 29.700 -0.078 0.000 0.744 86 E HN 0.040 8.172 8.360 -0.088 0.175 0.456 87 I N -2.459 118.071 120.570 -0.066 0.000 2.248 87 I HA -0.378 3.750 4.170 -0.069 0.000 0.248 87 I C 1.365 177.454 176.117 -0.046 0.000 1.107 87 I CA 2.799 64.063 61.300 -0.060 0.000 1.373 87 I CB 0.097 38.065 38.000 -0.054 0.000 1.055 87 I HN -0.661 7.500 8.210 -0.070 0.007 0.418 88 R N -2.272 118.203 120.500 -0.041 0.000 2.100 88 R HA -0.080 4.243 4.340 -0.028 0.000 0.220 88 R C 0.530 176.810 176.300 -0.033 0.000 1.091 88 R CA 1.572 57.653 56.100 -0.033 0.000 0.986 88 R CB 0.765 31.048 30.300 -0.029 0.000 0.888 88 R HN -0.433 7.721 8.270 -0.045 0.089 0.444 89 K N -0.316 120.061 120.400 -0.039 0.000 2.533 89 K HA 0.204 4.506 4.320 -0.030 0.000 0.207 89 K C 0.182 176.759 176.600 -0.039 0.000 1.052 89 K CA -1.707 54.558 56.287 -0.036 0.000 1.030 89 K CB -0.431 32.046 32.500 -0.038 0.000 1.522 89 K HN -0.081 7.920 8.250 -0.045 0.223 0.543 90 K N 4.248 124.627 120.400 -0.035 0.000 2.071 90 K HA -0.444 3.852 4.320 -0.041 0.000 0.217 90 K C -0.075 176.505 176.600 -0.033 0.000 1.054 90 K CA 3.699 59.965 56.287 -0.035 0.000 0.937 90 K CB 0.248 32.732 32.500 -0.027 0.000 0.719 90 K HN -0.062 8.169 8.250 -0.031 0.000 0.454 91 K N -7.936 112.447 120.400 -0.028 0.000 2.618 91 K HA 0.088 4.389 4.320 -0.030 0.000 0.205 91 K C -1.756 174.829 176.600 -0.025 0.000 1.445 91 K CA 0.337 56.608 56.287 -0.027 0.000 1.034 91 K CB 0.701 33.187 32.500 -0.022 0.000 1.209 91 K HN -0.129 8.106 8.250 -0.026 0.000 0.627 92 D N 1.101 121.486 120.400 -0.024 0.000 3.060 92 D HA 0.064 4.693 4.640 -0.018 0.000 0.245 92 D C -0.918 175.370 176.300 -0.020 0.000 1.274 92 D CA -0.270 53.718 54.000 -0.020 0.000 0.864 92 D CB -2.042 38.747 40.800 -0.018 0.000 1.073 92 D HN 0.097 8.451 8.370 -0.026 0.000 0.473 96 R N 3.932 124.428 120.500 -0.006 0.000 2.647 96 R HA 0.499 4.835 4.340 -0.005 0.000 0.260 96 R C -2.531 173.768 176.300 -0.002 0.000 1.154 96 R CA -0.506 55.591 56.100 -0.005 0.000 1.029 96 R CB 2.409 32.706 30.300 -0.005 0.000 1.262 96 R HN 0.759 9.027 8.270 -0.005 0.000 0.437 97 K N 4.314 124.714 120.400 -0.001 0.000 2.594 97 K HA 0.192 4.513 4.320 0.001 0.000 0.262 97 K C -1.945 174.656 176.600 0.002 0.000 0.954 97 K CA -0.369 55.918 56.287 0.001 0.000 0.917 97 K CB 1.601 34.102 32.500 0.002 0.000 1.343 97 K HN 0.623 8.872 8.250 -0.002 0.000 0.428 98 K N 0.000 120.402 120.400 0.003 0.000 2.780 98 K HA 0.000 4.323 4.320 0.005 0.000 0.191 98 K CA 0.000 56.289 56.287 0.004 0.000 0.838 98 K CB 0.000 32.502 32.500 0.003 0.000 1.064 98 K HN 0.000 8.251 8.250 0.002 0.000 0.543