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 2qbk_1_S DATA FIRST_RESID 1 DATA SEQUENCE METIAKHRHA RSSAQKVRLV ADLIRGKKVS QALDILTYTN KKAAVLVKKV DATA SEQUENCE LESAIANAEH NDGADIDDLK VTKIFVDEGP SMKRIMPRAK GRADRILKRT DATA SEQUENCE SHITVVVSDR 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 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 E N 0.442 120.652 120.200 0.017 0.000 2.099 2 E HA 0.029 4.379 4.350 -0.000 0.000 0.191 2 E C 0.178 176.794 176.600 0.026 0.000 0.962 2 E CA 1.126 57.540 56.400 0.022 0.000 0.826 2 E CB 0.092 29.806 29.700 0.023 0.000 0.788 2 E HN 0.906 9.266 8.360 -0.000 0.000 0.461 3 T N 1.993 116.562 114.554 0.024 0.000 1.006 3 T HA -0.169 4.181 4.350 -0.000 0.000 0.722 3 T C 0.061 174.779 174.700 0.029 0.000 0.984 3 T CA 0.238 62.354 62.100 0.027 0.000 3.823 3 T CB -1.208 67.677 68.868 0.027 0.000 2.145 3 T HN 0.169 8.409 8.240 -0.000 0.000 0.370 4 I N 2.492 123.079 120.570 0.029 0.000 3.449 4 I HA 1.044 5.214 4.170 -0.000 0.000 0.294 4 I C 0.019 176.146 176.117 0.016 0.000 1.163 4 I CA -0.915 60.403 61.300 0.030 0.000 1.010 4 I CB 1.874 39.900 38.000 0.042 0.000 1.307 4 I HN 0.943 9.153 8.210 -0.000 0.000 0.518 5 A N 1.345 124.170 122.820 0.007 0.000 2.565 5 A HA 0.716 5.036 4.320 -0.000 0.000 0.298 5 A C -1.111 176.458 177.584 -0.025 0.000 1.062 5 A CA -0.776 51.257 52.037 -0.007 0.000 0.723 5 A CB 1.222 20.222 19.000 0.001 0.000 1.282 5 A HN 0.944 9.094 8.150 -0.000 0.000 0.400 6 K N 1.580 121.956 120.400 -0.039 0.000 2.469 6 K HA 0.616 4.936 4.320 -0.000 0.000 0.268 6 K C -1.633 174.964 176.600 -0.004 0.000 1.027 6 K CA -0.758 55.498 56.287 -0.052 0.000 0.893 6 K CB 1.686 34.113 32.500 -0.123 0.000 1.460 6 K HN 0.776 9.026 8.250 -0.000 0.000 0.449 7 H N 1.152 120.171 119.070 -0.084 0.000 2.646 7 H HA 0.408 4.964 4.556 -0.000 0.000 0.328 7 H C -1.067 174.255 175.328 -0.010 0.000 0.998 7 H CA -0.492 55.534 56.048 -0.037 0.000 1.225 7 H CB 1.174 30.922 29.762 -0.024 0.000 1.457 7 H HN 0.501 8.781 8.280 -0.000 0.000 0.505 8 R N 3.367 123.924 120.500 0.096 0.000 2.407 8 R HA 0.213 4.553 4.340 -0.000 0.000 0.303 8 R C -0.236 176.258 176.300 0.323 0.000 0.981 8 R CA -0.721 55.494 56.100 0.191 0.000 0.905 8 R CB 0.766 31.027 30.300 -0.065 0.000 1.099 8 R HN 0.798 9.068 8.270 -0.000 0.000 0.459 9 H N -0.677 118.620 119.070 0.379 0.000 2.847 9 H HA -0.158 4.398 4.556 -0.000 0.000 0.336 9 H C -0.638 174.805 175.328 0.193 0.000 1.221 9 H CA 0.416 56.537 56.048 0.121 0.000 1.162 9 H CB -1.276 28.552 29.762 0.109 0.000 1.566 9 H HN 0.776 9.056 8.280 -0.000 0.000 0.430 10 A N 2.046 124.965 122.820 0.166 0.000 2.409 10 A HA 0.294 4.614 4.320 -0.000 0.000 0.262 10 A C 1.361 178.946 177.584 0.001 0.000 1.113 10 A CA -0.517 51.510 52.037 -0.016 0.000 0.790 10 A CB 0.483 19.292 19.000 -0.318 0.000 1.046 10 A HN 0.351 8.501 8.150 -0.000 0.000 0.496 11 R N 2.160 122.671 120.500 0.019 0.000 2.858 11 R HA 0.032 4.372 4.340 -0.000 0.000 0.228 11 R C 0.950 177.237 176.300 -0.022 0.000 1.471 11 R CA 0.722 56.829 56.100 0.011 0.000 1.342 11 R CB -1.101 29.215 30.300 0.026 0.000 1.152 11 R HN 0.742 9.012 8.270 -0.000 0.000 0.521 12 S N -0.834 114.837 115.700 -0.049 0.000 3.171 12 S HA 0.231 4.701 4.470 -0.000 0.000 0.170 12 S C 1.180 175.756 174.600 -0.041 0.000 0.773 12 S CA 0.718 58.887 58.200 -0.052 0.000 1.114 12 S CB 0.353 63.506 63.200 -0.078 0.000 0.657 12 S HN 0.401 8.711 8.310 -0.000 0.000 0.624 13 S N -0.624 115.047 115.700 -0.048 0.000 6.176 13 S HA 0.723 5.193 4.470 -0.000 0.000 0.108 13 S C 0.533 175.108 174.600 -0.043 0.000 1.234 13 S CA 0.792 58.968 58.200 -0.038 0.000 1.275 13 S CB 0.147 63.331 63.200 -0.027 0.000 1.979 13 S HN 1.531 9.841 8.310 -0.000 0.000 0.622 14 A N 1.516 124.315 122.820 -0.033 0.000 2.957 14 A HA 0.263 4.583 4.320 -0.000 0.000 0.114 14 A C 1.373 178.949 177.584 -0.015 0.000 1.422 14 A CA 0.823 52.845 52.037 -0.026 0.000 2.055 14 A CB -1.280 17.710 19.000 -0.017 0.000 2.028 14 A HN 0.752 8.902 8.150 -0.000 0.000 0.884 15 Q N 0.757 120.553 119.800 -0.008 0.000 2.515 15 Q HA -0.028 4.312 4.340 -0.000 0.000 0.215 15 Q C 1.274 177.270 176.000 -0.006 0.000 0.983 15 Q CA 1.832 57.633 55.803 -0.002 0.000 0.905 15 Q CB -0.367 28.371 28.738 -0.000 0.000 0.961 15 Q HN 0.652 8.922 8.270 -0.000 0.000 0.503 16 K N 0.166 120.558 120.400 -0.014 0.000 2.262 16 K HA 0.027 4.347 4.320 -0.000 0.000 0.200 16 K C 1.789 178.377 176.600 -0.021 0.000 1.049 16 K CA 0.908 57.185 56.287 -0.016 0.000 0.979 16 K CB 0.498 32.985 32.500 -0.021 0.000 0.773 16 K HN 0.114 8.364 8.250 -0.000 0.000 0.474 17 V N 1.801 121.698 119.914 -0.027 0.000 2.374 17 V HA -0.097 4.022 4.120 -0.000 0.000 0.241 17 V C 1.853 177.937 176.094 -0.018 0.000 1.034 17 V CA 1.024 63.303 62.300 -0.035 0.000 1.037 17 V CB -0.555 31.233 31.823 -0.058 0.000 0.682 17 V HN 0.292 8.482 8.190 -0.000 0.000 0.463 18 R N 1.213 121.708 120.500 -0.007 0.000 2.514 18 R HA 0.021 4.361 4.340 -0.000 0.000 0.216 18 R C 1.411 177.718 176.300 0.012 0.000 1.295 18 R CA 0.674 56.781 56.100 0.012 0.000 1.246 18 R CB -0.372 29.944 30.300 0.027 0.000 1.057 18 R HN 0.510 8.780 8.270 -0.000 0.000 0.490 19 L N -0.961 120.264 121.223 0.004 0.000 2.537 19 L HA 0.139 4.479 4.340 -0.000 0.000 0.224 19 L C 1.484 178.358 176.870 0.006 0.000 1.065 19 L CA 0.482 55.325 54.840 0.005 0.000 0.860 19 L CB 0.744 42.803 42.059 0.000 0.000 1.086 19 L HN 0.047 8.277 8.230 -0.000 0.000 0.482 20 V N -1.032 118.885 119.914 0.004 0.000 3.455 20 V HA 0.350 4.470 4.120 -0.000 0.000 0.250 20 V C 2.280 178.380 176.094 0.010 0.000 1.230 20 V CA 0.979 63.283 62.300 0.007 0.000 1.105 20 V CB 0.579 32.403 31.823 0.001 0.000 0.850 20 V HN 0.361 8.551 8.190 -0.000 0.000 0.461 21 A N 0.817 123.642 122.820 0.008 0.000 1.908 21 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 21 A C 1.629 179.229 177.584 0.027 0.000 1.181 21 A CA 2.419 54.465 52.037 0.015 0.000 0.627 21 A CB -0.782 18.225 19.000 0.013 0.000 0.818 21 A HN 0.686 8.836 8.150 -0.000 0.000 0.445 22 D N 0.373 120.790 120.400 0.028 0.000 2.144 22 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 22 D C 1.621 177.935 176.300 0.025 0.000 0.984 22 D CA 0.834 54.852 54.000 0.031 0.000 0.834 22 D CB -0.460 40.356 40.800 0.027 0.000 0.955 22 D HN 0.418 8.788 8.370 -0.000 0.000 0.465 23 L N 0.043 121.279 121.223 0.021 0.000 2.270 23 L HA -0.197 4.143 4.340 -0.000 0.000 0.217 23 L C 1.789 178.672 176.870 0.021 0.000 1.107 23 L CA 0.923 55.775 54.840 0.020 0.000 0.772 23 L CB -0.241 41.830 42.059 0.021 0.000 0.902 23 L HN 0.184 8.414 8.230 -0.000 0.000 0.439 24 I N -1.732 118.852 120.570 0.024 0.000 4.169 24 I HA -0.029 4.141 4.170 -0.000 0.000 0.230 24 I C 1.030 177.162 176.117 0.026 0.000 1.009 24 I CA -0.501 60.814 61.300 0.025 0.000 1.554 24 I CB -0.100 37.916 38.000 0.027 0.000 1.437 24 I HN -0.050 8.160 8.210 -0.000 0.000 0.458 25 R N 1.582 122.103 120.500 0.034 0.000 2.345 25 R HA -0.245 4.095 4.340 -0.000 0.000 0.283 25 R C 0.714 177.031 176.300 0.029 0.000 1.032 25 R CA 0.661 56.784 56.100 0.038 0.000 0.946 25 R CB -1.093 29.230 30.300 0.040 0.000 2.534 25 R HN 0.917 9.187 8.270 -0.000 0.000 0.523 26 G N 2.787 111.604 108.800 0.029 0.000 2.304 26 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.252 26 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.252 26 G C 0.325 175.235 174.900 0.017 0.000 1.014 26 G CA 0.529 45.642 45.100 0.021 0.000 0.619 26 G HN 0.569 8.859 8.290 -0.000 0.000 0.525 27 K N 1.187 121.597 120.400 0.016 0.000 2.978 27 K HA 0.203 4.523 4.320 -0.000 0.000 0.261 27 K C 1.155 177.762 176.600 0.011 0.000 1.181 27 K CA 0.550 56.844 56.287 0.012 0.000 1.164 27 K CB -0.051 32.456 32.500 0.011 0.000 1.331 27 K HN 0.394 8.644 8.250 -0.000 0.000 0.266 28 K N -1.067 119.340 120.400 0.012 0.000 1.968 28 K HA -0.260 4.060 4.320 -0.000 0.000 0.393 28 K C 0.677 177.286 176.600 0.015 0.000 1.775 28 K CA 1.529 57.823 56.287 0.011 0.000 0.654 28 K CB -1.202 31.302 32.500 0.007 0.000 1.066 28 K HN 0.145 8.395 8.250 -0.000 0.000 0.701 29 V N -1.069 118.854 119.914 0.014 0.000 3.157 29 V HA -0.011 4.109 4.120 -0.000 0.000 0.253 29 V C 1.832 177.936 176.094 0.017 0.000 1.637 29 V CA 1.051 63.361 62.300 0.018 0.000 1.058 29 V CB 0.737 32.571 31.823 0.018 0.000 0.917 29 V HN 0.642 8.832 8.190 -0.000 0.000 0.417 30 S N 0.409 116.116 115.700 0.012 0.000 2.380 30 S HA -0.214 4.256 4.470 -0.000 0.000 0.213 30 S C 1.761 176.365 174.600 0.008 0.000 1.037 30 S CA 1.484 59.689 58.200 0.009 0.000 1.034 30 S CB -0.332 62.870 63.200 0.003 0.000 1.022 30 S HN 0.476 8.786 8.310 -0.000 0.000 0.418 31 Q N 0.685 120.484 119.800 -0.001 0.000 2.291 31 Q HA 0.069 4.409 4.340 -0.000 0.000 0.206 31 Q C 1.983 177.986 176.000 0.006 0.000 0.976 31 Q CA 0.890 56.688 55.803 -0.009 0.000 0.875 31 Q CB -0.405 28.322 28.738 -0.019 0.000 0.927 31 Q HN 0.545 8.815 8.270 -0.000 0.000 0.450 32 A N -0.178 122.649 122.820 0.012 0.000 2.255 32 A HA 0.015 4.335 4.320 -0.000 0.000 0.206 32 A C 1.641 179.243 177.584 0.029 0.000 1.193 32 A CA 0.491 52.540 52.037 0.020 0.000 0.794 32 A CB -0.179 18.833 19.000 0.020 0.000 0.794 32 A HN 0.301 8.451 8.150 -0.000 0.000 0.481 33 L N -2.453 118.790 121.223 0.034 0.000 2.638 33 L HA 0.117 4.457 4.340 -0.000 0.000 0.195 33 L C 1.414 178.332 176.870 0.079 0.000 1.065 33 L CA 0.267 55.136 54.840 0.048 0.000 0.859 33 L CB 0.107 42.192 42.059 0.043 0.000 1.269 33 L HN 0.115 8.345 8.230 -0.000 0.000 0.484 34 D N 0.772 121.217 120.400 0.075 0.000 2.203 34 D HA -0.227 4.413 4.640 -0.000 0.000 0.199 34 D C 2.110 178.522 176.300 0.186 0.000 0.997 34 D CA 1.286 55.359 54.000 0.121 0.000 0.863 34 D CB 0.048 40.822 40.800 -0.043 0.000 0.928 34 D HN 0.181 8.551 8.370 -0.000 0.000 0.458 35 I N 0.858 121.485 120.570 0.095 0.000 2.076 35 I HA -0.251 3.919 4.170 -0.000 0.000 0.237 35 I C 2.429 178.624 176.117 0.129 0.000 1.059 35 I CA 0.857 62.215 61.300 0.097 0.000 1.317 35 I CB -1.143 36.888 38.000 0.052 0.000 1.037 35 I HN 0.076 8.286 8.210 -0.000 0.000 0.398 36 L N 0.626 121.903 121.223 0.090 0.000 2.013 36 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 36 L C 2.629 179.536 176.870 0.062 0.000 1.073 36 L CA 2.619 57.496 54.840 0.062 0.000 0.753 36 L CB -2.604 39.480 42.059 0.041 0.000 0.890 36 L HN 0.433 8.663 8.230 -0.000 0.000 0.432 37 T N -4.197 110.418 114.554 0.102 0.000 3.155 37 T HA -0.161 4.189 4.350 -0.000 0.000 0.264 37 T C 0.630 175.240 174.700 -0.149 0.000 1.160 37 T CA 0.671 62.783 62.100 0.020 0.000 1.075 37 T CB -0.442 68.483 68.868 0.096 0.000 0.921 37 T HN 0.271 8.511 8.240 -0.000 0.000 0.533 38 Y N 1.792 122.093 120.300 0.001 0.000 2.614 38 Y HA 0.356 4.906 4.550 -0.000 0.000 0.296 38 Y C 0.128 176.028 175.900 -0.000 0.000 0.942 38 Y CA -1.226 56.875 58.100 0.001 0.000 1.111 38 Y CB 0.508 38.969 38.460 0.001 0.000 1.182 38 Y HN 0.331 8.611 8.280 -0.000 0.000 0.624 39 T N -2.201 112.390 114.554 0.061 0.000 3.305 39 T HA 0.105 4.455 4.350 -0.000 0.000 0.309 39 T C -0.762 173.941 174.700 0.005 0.000 0.889 39 T CA -1.084 61.041 62.100 0.041 0.000 1.386 39 T CB -0.677 68.219 68.868 0.046 0.000 0.929 39 T HN 0.291 8.531 8.240 -0.000 0.000 0.538 40 N N 2.205 120.899 118.700 -0.010 0.000 2.374 40 N HA 0.054 4.794 4.740 -0.000 0.000 0.298 40 N C -0.521 174.980 175.510 -0.014 0.000 1.273 40 N CA 0.128 53.165 53.050 -0.021 0.000 1.093 40 N CB -0.220 38.252 38.487 -0.024 0.000 1.486 40 N HN 0.691 9.071 8.380 -0.000 0.000 0.488 41 K N 0.736 121.127 120.400 -0.014 0.000 2.550 41 K HA 0.095 4.415 4.320 -0.000 0.000 0.252 41 K C 0.444 177.032 176.600 -0.019 0.000 0.943 41 K CA -0.902 55.377 56.287 -0.014 0.000 0.806 41 K CB 2.339 34.834 32.500 -0.009 0.000 1.289 41 K HN 0.124 8.374 8.250 -0.000 0.000 0.435 42 K N 2.294 122.681 120.400 -0.021 0.000 2.023 42 K HA -0.301 4.019 4.320 -0.000 0.000 0.227 42 K C 1.677 178.257 176.600 -0.033 0.000 1.054 42 K CA 2.794 59.066 56.287 -0.025 0.000 0.977 42 K CB -0.519 31.966 32.500 -0.026 0.000 0.733 42 K HN 0.724 8.974 8.250 -0.000 0.000 0.451 43 A N 0.329 123.125 122.820 -0.039 0.000 1.986 43 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 43 A C 2.390 179.950 177.584 -0.041 0.000 1.171 43 A CA 2.447 54.452 52.037 -0.053 0.000 0.640 43 A CB -1.237 17.732 19.000 -0.052 0.000 0.811 43 A HN 0.626 8.776 8.150 -0.000 0.000 0.451 44 A N -0.249 122.557 122.820 -0.025 0.000 2.076 44 A HA 0.001 4.321 4.320 -0.000 0.000 0.220 44 A C 2.142 179.718 177.584 -0.012 0.000 1.160 44 A CA 1.945 53.975 52.037 -0.013 0.000 0.653 44 A CB -0.937 18.060 19.000 -0.005 0.000 0.801 44 A HN 1.302 9.452 8.150 -0.000 0.000 0.455 45 V N -3.233 116.669 119.914 -0.019 0.000 3.506 45 V HA 0.153 4.273 4.120 -0.000 0.000 0.263 45 V C 1.749 177.837 176.094 -0.010 0.000 1.203 45 V CA 0.951 63.243 62.300 -0.013 0.000 1.133 45 V CB -0.438 31.376 31.823 -0.015 0.000 0.802 45 V HN 0.420 8.610 8.190 -0.000 0.000 0.459 46 L N 0.692 121.898 121.223 -0.029 0.000 2.187 46 L HA 0.094 4.434 4.340 -0.000 0.000 0.197 46 L C 2.744 179.602 176.870 -0.020 0.000 1.090 46 L CA 1.381 56.197 54.840 -0.040 0.000 0.781 46 L CB -0.749 41.228 42.059 -0.136 0.000 0.956 46 L HN 0.346 8.576 8.230 -0.000 0.000 0.463 47 V N -0.879 119.012 119.914 -0.038 0.000 2.688 47 V HA -0.251 3.869 4.120 -0.000 0.000 0.256 47 V C 2.496 178.592 176.094 0.003 0.000 1.084 47 V CA 2.075 64.363 62.300 -0.020 0.000 1.103 47 V CB -0.871 30.937 31.823 -0.024 0.000 0.688 47 V HN 0.444 8.634 8.190 -0.000 0.000 0.480 48 K N 1.358 121.761 120.400 0.005 0.000 2.025 48 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 48 K C 2.186 178.798 176.600 0.020 0.000 1.049 48 K CA 2.040 58.336 56.287 0.015 0.000 0.933 48 K CB -0.521 31.986 32.500 0.012 0.000 0.714 48 K HN 0.491 8.741 8.250 -0.000 0.000 0.438 49 K N -0.003 120.412 120.400 0.024 0.000 2.001 49 K HA -0.055 4.265 4.320 -0.000 0.000 0.208 49 K C 1.901 178.521 176.600 0.034 0.000 1.048 49 K CA 1.509 57.815 56.287 0.032 0.000 0.932 49 K CB -0.167 32.361 32.500 0.047 0.000 0.715 49 K HN 0.022 8.272 8.250 -0.000 0.000 0.437 50 V N 1.945 121.887 119.914 0.045 0.000 2.370 50 V HA -0.283 3.837 4.120 -0.000 0.000 0.252 50 V C 2.229 178.336 176.094 0.022 0.000 1.068 50 V CA 1.519 63.842 62.300 0.039 0.000 1.061 50 V CB -0.566 31.283 31.823 0.043 0.000 0.656 50 V HN 0.299 8.489 8.190 -0.000 0.000 0.455 51 L N 1.427 122.663 121.223 0.020 0.000 1.955 51 L HA -0.206 4.134 4.340 -0.000 0.000 0.213 51 L C 2.553 179.435 176.870 0.020 0.000 1.072 51 L CA 2.409 57.261 54.840 0.020 0.000 0.755 51 L CB -0.832 41.239 42.059 0.021 0.000 0.888 51 L HN 0.614 8.844 8.230 -0.000 0.000 0.432 52 E N -1.806 118.407 120.200 0.020 0.000 2.526 52 E HA -0.055 4.295 4.350 -0.000 0.000 0.198 52 E C 1.313 177.922 176.600 0.015 0.000 1.091 52 E CA 0.720 57.132 56.400 0.019 0.000 0.880 52 E CB -0.215 29.496 29.700 0.019 0.000 0.873 52 E HN 0.388 8.748 8.360 -0.000 0.000 0.527 53 S N -0.187 115.521 115.700 0.014 0.000 2.523 53 S HA 0.279 4.749 4.470 -0.000 0.000 0.217 53 S C 1.520 176.125 174.600 0.009 0.000 0.996 53 S CA 0.220 58.425 58.200 0.008 0.000 0.921 53 S CB 0.777 63.981 63.200 0.008 0.000 0.829 53 S HN 0.457 8.767 8.310 -0.000 0.000 0.495 54 A N 0.822 123.651 122.820 0.015 0.000 1.984 54 A HA 0.324 4.644 4.320 -0.000 0.000 0.203 54 A C 1.677 179.275 177.584 0.024 0.000 1.292 54 A CA 0.210 52.258 52.037 0.018 0.000 0.782 54 A CB -0.422 18.590 19.000 0.019 0.000 0.924 54 A HN 0.325 8.475 8.150 -0.000 0.000 0.475 55 I N 0.803 121.387 120.570 0.023 0.000 2.264 55 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 55 I C 2.726 178.861 176.117 0.031 0.000 1.111 55 I CA 1.132 62.447 61.300 0.026 0.000 1.382 55 I CB -0.445 37.569 38.000 0.024 0.000 1.060 55 I HN 0.340 8.550 8.210 -0.000 0.000 0.418 56 A N 0.154 122.990 122.820 0.028 0.000 1.845 56 A HA -0.253 4.067 4.320 -0.000 0.000 0.215 56 A C 2.154 179.771 177.584 0.055 0.000 1.195 56 A CA 2.213 54.270 52.037 0.034 0.000 0.616 56 A CB -1.167 17.840 19.000 0.012 0.000 0.832 56 A HN 0.545 8.695 8.150 -0.000 0.000 0.443 57 N N 0.084 118.809 118.700 0.043 0.000 2.348 57 N HA -0.084 4.656 4.740 -0.000 0.000 0.185 57 N C 1.785 177.331 175.510 0.060 0.000 1.019 57 N CA 0.767 53.851 53.050 0.058 0.000 0.880 57 N CB -0.205 38.303 38.487 0.035 0.000 0.965 57 N HN 0.542 8.922 8.380 -0.000 0.000 0.437 58 A N 1.248 124.095 122.820 0.045 0.000 1.930 58 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 58 A C 2.029 179.636 177.584 0.038 0.000 1.175 58 A CA 1.150 53.209 52.037 0.036 0.000 0.627 58 A CB -0.039 18.979 19.000 0.030 0.000 0.815 58 A HN 0.144 8.294 8.150 -0.000 0.000 0.443 59 E N -0.370 119.861 120.200 0.052 0.000 2.022 59 E HA -0.016 4.334 4.350 -0.000 0.000 0.193 59 E C 0.880 177.516 176.600 0.059 0.000 0.969 59 E CA 0.161 56.590 56.400 0.049 0.000 0.834 59 E CB -0.988 28.748 29.700 0.059 0.000 0.798 59 E HN 0.686 9.046 8.360 -0.000 0.000 0.467 60 H N 1.550 120.622 119.070 0.004 0.000 2.871 60 H HA -0.061 4.495 4.556 -0.000 0.000 0.377 60 H C 0.782 176.112 175.328 0.002 0.000 1.307 60 H CA 1.447 57.497 56.048 0.003 0.000 1.449 60 H CB 0.386 30.149 29.762 0.002 0.000 1.452 60 H HN 0.266 8.546 8.280 -0.000 0.000 0.619 61 N N -0.399 118.264 118.700 -0.061 0.000 3.267 61 N HA -0.284 4.456 4.740 -0.000 0.000 0.194 61 N C -0.579 174.919 175.510 -0.019 0.000 0.368 61 N CA 2.124 55.198 53.050 0.040 0.000 2.017 61 N CB -0.952 37.625 38.487 0.149 0.000 1.401 61 N HN 0.684 9.064 8.380 -0.000 0.000 0.383 62 D N 0.832 121.241 120.400 0.015 0.000 2.592 62 D HA 0.501 5.141 4.640 -0.000 0.000 0.259 62 D C 1.185 177.488 176.300 0.004 0.000 1.144 62 D CA 0.158 54.160 54.000 0.003 0.000 1.080 62 D CB 0.398 41.206 40.800 0.013 0.000 1.225 62 D HN 0.748 9.118 8.370 -0.000 0.000 0.619 63 G N -0.496 108.305 108.800 0.002 0.000 2.668 63 G HA2 0.305 4.265 3.960 -0.000 0.000 0.266 63 G HA3 0.305 4.265 3.960 -0.000 0.000 0.266 63 G C -0.505 174.395 174.900 -0.000 0.000 1.328 63 G CA 0.379 45.481 45.100 0.005 0.000 0.911 63 G HN 1.305 9.595 8.290 -0.000 0.000 0.567 64 A N -1.244 121.579 122.820 0.004 0.000 2.571 64 A HA 0.647 4.967 4.320 -0.000 0.000 0.296 64 A C -0.316 177.272 177.584 0.007 0.000 1.005 64 A CA 1.138 53.177 52.037 0.003 0.000 0.682 64 A CB 0.928 19.925 19.000 -0.006 0.000 1.292 64 A HN 2.837 10.987 8.150 -0.000 0.000 0.420 65 D N -0.239 120.166 120.400 0.008 0.000 10.092 65 D HA -0.151 4.489 4.640 -0.000 0.000 0.312 65 D C 0.880 177.188 176.300 0.012 0.000 2.843 65 D CA 1.092 55.097 54.000 0.009 0.000 2.551 65 D CB 0.032 40.836 40.800 0.006 0.000 1.086 65 D HN 1.383 9.753 8.370 -0.000 0.000 0.830 66 I N 0.456 121.034 120.570 0.014 0.000 2.731 66 I HA -0.029 4.141 4.170 -0.000 0.000 0.260 66 I C 1.629 177.753 176.117 0.013 0.000 1.138 66 I CA 0.731 62.040 61.300 0.015 0.000 1.461 66 I CB -0.791 37.220 38.000 0.017 0.000 1.128 66 I HN 0.268 8.478 8.210 -0.000 0.000 0.438 67 D N 2.773 123.179 120.400 0.011 0.000 2.239 67 D HA -0.212 4.428 4.640 -0.000 0.000 0.202 67 D C 0.927 177.232 176.300 0.008 0.000 0.993 67 D CA 1.908 55.913 54.000 0.009 0.000 0.874 67 D CB -0.183 40.621 40.800 0.007 0.000 0.922 67 D HN 0.652 9.022 8.370 -0.000 0.000 0.464 68 D N -0.168 120.237 120.400 0.008 0.000 2.388 68 D HA 0.036 4.676 4.640 -0.000 0.000 0.221 68 D C 0.373 176.678 176.300 0.009 0.000 1.133 68 D CA -0.327 53.678 54.000 0.007 0.000 0.831 68 D CB 0.172 40.975 40.800 0.006 0.000 0.962 68 D HN 0.030 8.400 8.370 -0.000 0.000 0.502 69 L N 1.280 122.510 121.223 0.012 0.000 2.343 69 L HA 0.419 4.759 4.340 -0.000 0.000 0.275 69 L C 0.303 177.182 176.870 0.015 0.000 1.056 69 L CA -0.567 54.281 54.840 0.014 0.000 0.804 69 L CB 1.516 43.585 42.059 0.017 0.000 1.203 69 L HN 0.043 8.273 8.230 -0.000 0.000 0.440 70 K N 0.723 121.133 120.400 0.017 0.000 2.498 70 K HA 0.471 4.791 4.320 -0.000 0.000 0.254 70 K C -0.968 175.646 176.600 0.023 0.000 0.933 70 K CA -0.855 55.442 56.287 0.018 0.000 0.806 70 K CB 1.984 34.492 32.500 0.015 0.000 1.301 70 K HN 0.163 8.413 8.250 -0.000 0.000 0.432 71 V N 4.258 124.187 119.914 0.025 0.000 2.220 71 V HA -0.060 4.060 4.120 -0.000 0.000 0.236 71 V C 1.002 177.118 176.094 0.037 0.000 1.314 71 V CA 0.857 63.177 62.300 0.033 0.000 1.349 71 V CB -1.168 30.675 31.823 0.034 0.000 1.428 71 V HN 1.000 9.190 8.190 -0.000 0.000 0.495 72 T N 2.454 117.029 114.554 0.036 0.000 2.849 72 T HA -0.085 4.265 4.350 -0.000 0.000 0.270 72 T C 0.743 175.469 174.700 0.044 0.000 1.066 72 T CA 1.180 63.300 62.100 0.033 0.000 1.130 72 T CB 0.019 68.904 68.868 0.029 0.000 0.864 72 T HN 0.538 8.778 8.240 -0.000 0.000 0.481 73 K N -0.423 120.019 120.400 0.070 0.000 2.562 73 K HA 0.702 5.022 4.320 -0.000 0.000 0.267 73 K C -2.290 174.411 176.600 0.168 0.000 0.938 73 K CA -1.076 55.276 56.287 0.108 0.000 0.840 73 K CB 2.052 34.616 32.500 0.106 0.000 1.390 73 K HN 0.152 8.402 8.250 -0.000 0.000 0.428 74 I N 3.771 124.478 120.570 0.228 0.000 2.722 74 I HA 0.804 4.974 4.170 -0.000 0.000 0.292 74 I C -2.139 174.202 176.117 0.373 0.000 1.267 74 I CA -0.392 61.042 61.300 0.224 0.000 1.036 74 I CB 1.531 39.593 38.000 0.103 0.000 1.281 74 I HN 0.556 8.766 8.210 -0.000 0.000 0.423 75 F N 6.623 126.579 119.950 0.011 0.000 2.725 75 F HA 0.683 5.210 4.527 -0.000 0.000 0.311 75 F C -1.729 174.082 175.800 0.018 0.000 1.121 75 F CA -1.083 56.924 58.000 0.011 0.000 0.978 75 F CB 0.143 39.149 39.000 0.010 0.000 1.274 75 F HN 0.414 8.714 8.300 -0.000 0.000 0.440 76 V N -0.607 119.312 119.914 0.008 0.000 2.815 76 V HA 0.931 5.051 4.120 -0.000 0.000 0.314 76 V C -1.370 174.760 176.094 0.060 0.000 1.064 76 V CA -0.464 61.799 62.300 -0.062 0.000 0.952 76 V CB 1.903 33.700 31.823 -0.043 0.000 1.020 76 V HN 0.839 9.029 8.190 -0.000 0.000 0.439 77 D N 0.970 121.401 120.400 0.053 0.000 2.575 77 D HA 0.373 5.013 4.640 -0.000 0.000 0.236 77 D C -0.723 175.589 176.300 0.020 0.000 1.075 77 D CA -0.539 53.517 54.000 0.093 0.000 0.860 77 D CB 1.783 42.682 40.800 0.164 0.000 1.475 77 D HN 0.758 9.128 8.370 -0.000 0.000 0.474 78 E N 0.825 121.032 120.200 0.011 0.000 2.614 78 E HA 0.243 4.593 4.350 -0.000 0.000 0.245 78 E C 0.311 176.850 176.600 -0.101 0.000 1.039 78 E CA 0.087 56.467 56.400 -0.033 0.000 0.948 78 E CB 0.360 30.055 29.700 -0.007 0.000 0.937 78 E HN 0.449 8.809 8.360 -0.000 0.000 0.498 79 G N 4.231 112.910 108.800 -0.203 0.000 2.476 79 G HA2 0.237 4.197 3.960 -0.000 0.000 0.286 79 G HA3 0.237 4.197 3.960 -0.000 0.000 0.286 79 G C -2.396 172.415 174.900 -0.149 0.000 1.177 79 G CA -1.435 43.438 45.100 -0.378 0.000 0.870 79 G HN 0.297 8.587 8.290 -0.000 0.000 0.528 80 P HA 0.033 4.453 4.420 -0.000 0.000 0.250 80 P C 0.339 177.646 177.300 0.012 0.000 1.198 80 P CA 0.044 63.157 63.100 0.020 0.000 1.118 80 P CB -0.222 31.539 31.700 0.101 0.000 1.208 81 S N 3.933 119.630 115.700 -0.005 0.000 2.549 81 S HA 0.167 4.637 4.470 -0.000 0.000 0.286 81 S C 0.440 175.040 174.600 0.001 0.000 1.314 81 S CA -0.563 57.633 58.200 -0.006 0.000 1.062 81 S CB 0.181 63.376 63.200 -0.008 0.000 0.865 81 S HN 0.250 8.560 8.310 -0.000 0.000 0.498 82 M N 2.932 122.532 119.600 -0.000 0.000 2.235 82 M HA 0.279 4.759 4.480 -0.000 0.000 0.351 82 M C 0.373 176.672 176.300 -0.002 0.000 1.178 82 M CA -0.245 55.054 55.300 -0.002 0.000 1.143 82 M CB 0.560 33.158 32.600 -0.003 0.000 1.530 82 M HN 0.514 8.804 8.290 -0.000 0.000 0.461 83 K N 2.629 123.027 120.400 -0.002 0.000 2.130 83 K HA 0.665 4.985 4.320 -0.000 0.000 0.268 83 K C -0.605 175.993 176.600 -0.003 0.000 0.983 83 K CA -0.489 55.797 56.287 -0.002 0.000 0.893 83 K CB 1.928 34.427 32.500 -0.001 0.000 1.066 83 K HN 0.578 8.828 8.250 -0.000 0.000 0.450 84 R N 0.812 121.310 120.500 -0.002 0.000 2.781 84 R HA 0.582 4.922 4.340 -0.000 0.000 0.268 84 R C -1.232 175.067 176.300 -0.002 0.000 1.047 84 R CA -0.574 55.524 56.100 -0.003 0.000 0.925 84 R CB 1.297 31.596 30.300 -0.003 0.000 1.246 84 R HN 0.596 8.866 8.270 -0.000 0.000 0.456 85 I N 1.347 121.916 120.570 -0.002 0.000 2.582 85 I HA 0.485 4.655 4.170 -0.000 0.000 0.292 85 I C -0.924 175.192 176.117 -0.002 0.000 1.066 85 I CA -0.903 60.395 61.300 -0.002 0.000 1.053 85 I CB 2.131 40.130 38.000 -0.002 0.000 1.241 85 I HN 0.305 8.515 8.210 -0.000 0.000 0.421 86 M N 6.902 126.501 119.600 -0.002 0.000 2.142 86 M HA 0.471 4.951 4.480 -0.000 0.000 0.299 86 M C -2.722 173.577 176.300 -0.002 0.000 0.960 86 M CA -2.478 52.821 55.300 -0.002 0.000 0.920 86 M CB 1.958 34.557 32.600 -0.002 0.000 1.541 86 M HN 0.094 8.384 8.290 -0.000 0.000 0.429 87 P HA 0.243 4.663 4.420 -0.000 0.000 0.267 87 P C -0.908 176.391 177.300 -0.001 0.000 1.205 87 P CA 0.042 63.141 63.100 -0.001 0.000 0.765 87 P CB 0.563 32.263 31.700 -0.002 0.000 0.828 88 R N 2.388 122.887 120.500 -0.001 0.000 2.744 88 R HA 0.721 5.061 4.340 -0.000 0.000 0.279 88 R C -0.645 175.654 176.300 -0.001 0.000 0.977 88 R CA -0.989 55.111 56.100 -0.001 0.000 0.906 88 R CB 1.197 31.497 30.300 -0.001 0.000 1.197 88 R HN 0.498 8.768 8.270 -0.000 0.000 0.463 89 A N 2.195 125.015 122.820 -0.001 0.000 2.583 89 A HA 0.094 4.414 4.320 -0.000 0.000 0.231 89 A C -0.248 177.335 177.584 -0.001 0.000 1.065 89 A CA 0.869 52.906 52.037 -0.001 0.000 0.760 89 A CB -0.126 18.873 19.000 -0.001 0.000 1.001 89 A HN 0.828 8.978 8.150 -0.000 0.000 0.509 90 K N -0.156 120.243 120.400 -0.001 0.000 3.209 90 K HA -0.209 4.111 4.320 -0.000 0.000 0.289 90 K C 0.803 177.402 176.600 -0.001 0.000 1.191 90 K CA 0.965 57.252 56.287 -0.001 0.000 0.851 90 K CB -2.305 30.195 32.500 -0.001 0.000 1.242 90 K HN 2.509 10.759 8.250 -0.000 0.000 0.480 91 G N 0.402 109.202 108.800 -0.001 0.000 2.198 91 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.257 91 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.257 91 G C -0.112 174.787 174.900 -0.001 0.000 1.042 91 G CA 0.691 45.790 45.100 -0.001 0.000 0.791 91 G HN 0.363 8.653 8.290 -0.000 0.000 0.502 92 R N -0.402 120.097 120.500 -0.001 0.000 2.720 92 R HA 0.853 5.193 4.340 -0.000 0.000 0.272 92 R C 0.352 176.651 176.300 -0.001 0.000 0.991 92 R CA 0.163 56.263 56.100 -0.001 0.000 1.010 92 R CB 1.603 31.903 30.300 -0.001 0.000 1.141 92 R HN 0.662 8.932 8.270 -0.000 0.000 0.494 93 A N 0.991 123.811 122.820 -0.001 0.000 2.430 93 A HA 0.651 4.971 4.320 -0.000 0.000 0.300 93 A C -1.464 176.120 177.584 -0.001 0.000 1.124 93 A CA -0.719 51.317 52.037 -0.001 0.000 0.766 93 A CB 1.435 20.435 19.000 -0.001 0.000 1.328 93 A HN 0.610 8.760 8.150 -0.000 0.000 0.424 94 D N -0.573 119.826 120.400 -0.001 0.000 2.645 94 D HA 0.404 5.044 4.640 -0.000 0.000 0.228 94 D C 0.758 177.057 176.300 -0.001 0.000 1.148 94 D CA -0.605 53.394 54.000 -0.001 0.000 0.860 94 D CB 2.116 42.916 40.800 -0.001 0.000 1.548 94 D HN 0.426 8.796 8.370 -0.000 0.000 0.460 95 R N 1.341 121.840 120.500 -0.001 0.000 2.122 95 R HA -0.061 4.279 4.340 -0.000 0.000 0.236 95 R C 0.661 176.960 176.300 -0.001 0.000 1.129 95 R CA 0.993 57.093 56.100 -0.001 0.000 0.925 95 R CB -0.770 29.530 30.300 -0.001 0.000 0.850 95 R HN 0.753 9.023 8.270 -0.000 0.000 0.431 96 I N 0.842 121.411 120.570 -0.002 0.000 7.658 96 I HA -0.236 3.934 4.170 -0.000 0.000 0.126 96 I C -1.550 174.565 176.117 -0.003 0.000 1.662 96 I CA -0.000 61.298 61.300 -0.002 0.000 2.297 96 I CB 0.079 38.078 38.000 -0.003 0.000 3.355 96 I HN 0.025 8.235 8.210 -0.000 0.000 0.241 97 L N 8.801 130.022 121.223 -0.003 0.000 2.296 97 L HA 0.418 4.758 4.340 -0.000 0.000 0.286 97 L C 0.450 177.317 176.870 -0.005 0.000 1.023 97 L CA -0.212 54.625 54.840 -0.004 0.000 0.812 97 L CB 1.303 43.360 42.059 -0.004 0.000 1.223 97 L HN 0.522 8.752 8.230 -0.000 0.000 0.421 98 K N 4.540 124.937 120.400 -0.005 0.000 2.265 98 K HA 0.243 4.563 4.320 -0.000 0.000 0.242 98 K C 0.014 176.609 176.600 -0.007 0.000 1.137 98 K CA -0.479 55.804 56.287 -0.006 0.000 1.082 98 K CB 0.484 32.982 32.500 -0.004 0.000 1.731 98 K HN 0.522 8.772 8.250 -0.000 0.000 0.392 99 R N 0.664 121.157 120.500 -0.012 0.000 2.623 99 R HA 0.073 4.413 4.340 -0.000 0.000 0.271 99 R C 0.195 176.480 176.300 -0.025 0.000 1.043 99 R CA 0.098 56.187 56.100 -0.019 0.000 1.083 99 R CB -0.289 29.998 30.300 -0.022 0.000 0.974 99 R HN 0.219 8.489 8.270 -0.000 0.000 0.436 100 T N -0.867 113.665 114.554 -0.038 0.000 2.919 100 T HA 0.571 4.921 4.350 -0.000 0.000 0.282 100 T C -0.124 174.509 174.700 -0.112 0.000 1.020 100 T CA -0.948 61.123 62.100 -0.048 0.000 0.994 100 T CB 1.712 70.577 68.868 -0.005 0.000 1.180 100 T HN 0.557 8.797 8.240 -0.000 0.000 0.566 101 S N -0.375 115.246 115.700 -0.132 0.000 2.569 101 S HA 0.510 4.980 4.470 -0.000 0.000 0.280 101 S C -1.317 173.201 174.600 -0.137 0.000 1.111 101 S CA -0.842 57.269 58.200 -0.148 0.000 0.887 101 S CB 1.101 64.237 63.200 -0.107 0.000 1.095 101 S HN 0.747 9.057 8.310 -0.000 0.000 0.476 102 H N 1.431 120.438 119.070 -0.105 0.000 2.328 102 H HA 0.441 4.997 4.556 -0.000 0.000 0.230 102 H C -0.110 175.109 175.328 -0.181 0.000 1.481 102 H CA -0.716 55.251 56.048 -0.135 0.000 1.306 102 H CB -0.393 29.277 29.762 -0.154 0.000 1.531 102 H HN 0.464 8.744 8.280 -0.000 0.000 0.533 103 I N 1.482 122.034 120.570 -0.030 0.000 2.932 103 I HA -0.067 4.103 4.170 -0.000 0.000 0.295 103 I C 0.258 176.243 176.117 -0.221 0.000 1.227 103 I CA 1.084 62.306 61.300 -0.130 0.000 1.429 103 I CB 0.457 38.403 38.000 -0.090 0.000 1.339 103 I HN 0.279 8.489 8.210 -0.000 0.000 0.589 104 T N 4.909 119.233 114.554 -0.384 0.000 3.170 104 T HA 0.390 4.740 4.350 -0.000 0.000 0.315 104 T C -0.510 174.036 174.700 -0.257 0.000 0.967 104 T CA -0.544 61.281 62.100 -0.457 0.000 1.024 104 T CB 1.350 69.570 68.868 -1.080 0.000 1.018 104 T HN 0.187 8.427 8.240 -0.000 0.000 0.449 105 V N 3.120 122.978 119.914 -0.093 0.000 2.472 105 V HA 0.641 4.761 4.120 -0.000 0.000 0.290 105 V C -0.214 175.904 176.094 0.040 0.000 1.037 105 V CA -0.738 61.559 62.300 -0.006 0.000 0.908 105 V CB 1.899 33.723 31.823 0.001 0.000 0.985 105 V HN 0.741 8.931 8.190 -0.000 0.000 0.454 106 V N 5.258 125.218 119.914 0.076 0.000 2.380 106 V HA 0.296 4.416 4.120 -0.000 0.000 0.272 106 V C -0.114 176.015 176.094 0.059 0.000 1.011 106 V CA -0.390 61.959 62.300 0.082 0.000 0.826 106 V CB 1.455 33.353 31.823 0.126 0.000 1.040 106 V HN 0.639 8.829 8.190 -0.000 0.000 0.441 107 V N 3.781 123.720 119.914 0.043 0.000 2.904 107 V HA 0.888 5.008 4.120 -0.000 0.000 0.305 107 V C 0.250 176.362 176.094 0.030 0.000 1.067 107 V CA 0.760 63.080 62.300 0.034 0.000 1.044 107 V CB 2.110 33.950 31.823 0.029 0.000 1.050 107 V HN 0.934 9.124 8.190 -0.000 0.000 0.475 108 S N 2.047 117.762 115.700 0.025 0.000 2.703 108 S HA 0.415 4.885 4.470 -0.000 0.000 0.273 108 S C -0.243 174.367 174.600 0.016 0.000 1.178 108 S CA 0.166 58.378 58.200 0.021 0.000 0.838 108 S CB 1.374 64.586 63.200 0.020 0.000 1.178 108 S HN 0.837 9.147 8.310 -0.000 0.000 0.494 109 D N 0.707 121.115 120.400 0.013 0.000 2.394 109 D HA 0.253 4.893 4.640 -0.000 0.000 0.237 109 D C 0.997 177.302 176.300 0.009 0.000 1.028 109 D CA 0.390 54.396 54.000 0.010 0.000 0.937 109 D CB -0.193 40.611 40.800 0.008 0.000 1.072 109 D HN 0.410 8.780 8.370 -0.000 0.000 0.457 110 R N 0.000 120.505 120.500 0.008 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.104 56.100 0.006 0.000 0.921 110 R CB 0.000 30.303 30.300 0.005 0.000 0.687 110 R HN 0.000 8.270 8.270 -0.000 0.000 0.535