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 2kz6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLLHSVETPR GEILNVSEQE ARDVFGASEQ AIADARKATI LQTLRIERDE DATA SEQUENCE RLRACDWTQV QDVVLTADQK ATWAKYRQAL RDLPETVTDL SQIVWPQLPV 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 4.507 4.480 0.045 0.000 0.227 1 M C 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.325 55.300 0.041 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 L N 1.483 122.740 121.223 0.056 0.000 2.354 2 L HA 0.766 5.337 4.340 0.058 -0.196 0.269 2 L C -0.989 175.930 176.870 0.082 0.000 1.005 2 L CA -1.469 53.409 54.840 0.063 0.000 0.819 2 L CB 1.921 44.017 42.059 0.061 0.000 1.311 2 L HN -0.137 8.128 8.230 0.058 0.000 0.423 3 L N 0.186 121.456 121.223 0.078 0.000 2.485 3 L HA 0.117 4.536 4.340 0.131 0.000 0.279 3 L C 1.475 178.393 176.870 0.080 0.000 1.124 3 L CA -0.376 54.517 54.840 0.088 0.000 0.888 3 L CB -1.497 40.589 42.059 0.044 0.000 1.217 3 L HN 0.188 8.457 8.230 0.066 0.000 0.464 4 H N 1.779 120.856 119.070 0.011 0.000 2.492 4 H HA -0.232 4.329 4.556 0.008 0.000 0.296 4 H C 0.010 175.332 175.328 -0.009 0.000 1.095 4 H CA 1.984 58.035 56.048 0.005 0.000 1.281 4 H CB 0.325 30.092 29.762 0.009 0.000 1.374 4 H HN 0.206 8.694 8.280 0.347 0.000 0.545 5 S N -2.241 113.153 115.700 -0.511 0.000 2.616 5 S HA 0.644 5.212 4.470 -0.277 -0.264 0.276 5 S C -1.892 172.549 174.600 -0.265 0.000 1.159 5 S CA -0.374 57.571 58.200 -0.426 0.000 1.000 5 S CB 2.207 65.060 63.200 -0.578 0.000 1.117 5 S HN -0.751 7.272 8.310 -0.390 0.054 0.464 6 V N 4.385 124.192 119.914 -0.179 0.000 2.378 6 V HA 0.277 4.337 4.120 -0.100 0.000 0.288 6 V C -0.459 175.557 176.094 -0.130 0.000 1.016 6 V CA -1.950 60.278 62.300 -0.120 0.000 0.840 6 V CB 1.609 33.392 31.823 -0.068 0.000 0.994 6 V HN 0.065 8.141 8.190 -0.190 0.000 0.431 7 E N 8.921 129.062 120.200 -0.098 0.000 1.775 7 E HA -0.027 4.363 4.350 -0.102 -0.101 0.266 7 E C 0.042 176.608 176.600 -0.057 0.000 1.191 7 E CA 0.040 56.391 56.400 -0.082 0.000 1.048 7 E CB -1.256 28.407 29.700 -0.062 0.000 1.081 7 E HN 0.576 8.885 8.360 -0.086 0.000 0.434 8 T N 1.815 116.329 114.554 -0.067 0.000 2.788 8 T HA 0.292 4.640 4.350 -0.003 0.000 0.287 8 T C 0.179 174.873 174.700 -0.010 0.000 1.007 8 T CA -2.210 59.876 62.100 -0.023 0.000 1.005 8 T CB 0.196 69.059 68.868 -0.008 0.000 1.012 8 T HN -0.206 7.947 8.240 -0.110 0.021 0.530 9 P HA -0.029 4.394 4.420 0.005 0.000 0.220 9 P C 0.327 177.634 177.300 0.013 0.000 1.148 9 P CA 1.748 64.856 63.100 0.013 0.000 0.803 9 P CB -0.114 31.599 31.700 0.022 0.000 0.782 10 R N -4.441 116.073 120.500 0.023 0.000 2.320 10 R HA 0.105 4.457 4.340 0.021 0.000 0.211 10 R C 0.321 176.615 176.300 -0.010 0.000 0.931 10 R CA -0.179 55.935 56.100 0.023 0.000 1.071 10 R CB -0.034 30.306 30.300 0.066 0.000 1.025 10 R HN 0.187 8.451 8.270 0.037 0.028 0.495 11 G N 0.503 109.283 108.800 -0.033 0.000 2.331 11 G HA2 -0.274 3.661 3.960 -0.043 0.000 0.479 11 G HA3 -0.274 3.654 3.960 -0.054 0.000 0.479 11 G C -2.932 171.909 174.900 -0.098 0.000 1.262 11 G CA -0.841 44.225 45.100 -0.056 0.000 1.029 11 G HN -0.475 7.604 8.290 -0.026 0.196 0.487 12 E N 1.201 121.337 120.200 -0.106 0.000 2.283 12 E HA 0.055 4.443 4.350 -0.138 -0.121 0.278 12 E C -0.933 175.546 176.600 -0.201 0.000 1.027 12 E CA -0.421 55.898 56.400 -0.136 0.000 0.843 12 E CB 1.100 30.738 29.700 -0.103 0.000 1.062 12 E HN 0.094 8.402 8.360 -0.086 0.000 0.401 13 I N 5.484 125.898 120.570 -0.261 0.000 2.509 13 I HA 0.253 4.224 4.170 -0.333 0.000 0.293 13 I C -1.521 174.455 176.117 -0.234 0.000 1.020 13 I CA -2.219 58.869 61.300 -0.353 0.000 1.088 13 I CB 2.629 40.225 38.000 -0.674 0.000 1.267 13 I HN 0.310 8.382 8.210 -0.229 0.000 0.430 14 L N 4.540 125.660 121.223 -0.172 0.000 2.329 14 L HA 0.272 4.701 4.340 -0.128 -0.166 0.279 14 L C -0.718 176.121 176.870 -0.052 0.000 1.014 14 L CA -1.119 53.659 54.840 -0.103 0.000 0.814 14 L CB 1.619 43.641 42.059 -0.063 0.000 1.257 14 L HN 0.134 8.260 8.230 -0.174 0.000 0.424 15 N N 0.738 119.429 118.700 -0.015 0.000 2.501 15 N HA -0.436 4.423 4.740 0.058 -0.084 0.291 15 N C -1.773 173.763 175.510 0.045 0.000 1.304 15 N CA 1.471 54.542 53.050 0.035 0.000 0.686 15 N CB -0.774 37.741 38.487 0.046 0.000 0.924 15 N HN 0.258 8.480 8.380 -0.029 0.141 0.533 16 V N -0.018 119.928 119.914 0.053 0.000 2.817 16 V HA 0.301 4.614 4.120 0.125 -0.118 0.303 16 V C -1.847 174.301 176.094 0.091 0.000 1.151 16 V CA -2.276 60.083 62.300 0.098 0.000 0.929 16 V CB 3.879 35.769 31.823 0.110 0.000 1.030 16 V HN 0.143 8.256 8.190 0.046 0.106 0.427 17 S N 5.925 121.682 115.700 0.095 0.000 2.589 17 S HA -0.055 4.453 4.470 0.063 0.000 0.265 17 S C 1.156 175.800 174.600 0.074 0.000 1.342 17 S CA -0.537 57.706 58.200 0.072 0.000 1.005 17 S CB 1.342 64.575 63.200 0.056 0.000 0.909 17 S HN 0.442 8.815 8.310 0.105 0.000 0.555 18 E N 3.224 123.457 120.200 0.055 0.000 2.150 18 E HA -0.340 4.044 4.350 0.056 0.000 0.193 18 E C 2.332 178.959 176.600 0.046 0.000 0.985 18 E CA 4.077 60.507 56.400 0.049 0.000 0.814 18 E CB -0.392 29.330 29.700 0.036 0.000 0.752 18 E HN 0.765 9.153 8.360 0.048 0.000 0.466 19 Q N -1.218 118.604 119.800 0.036 0.000 1.993 19 Q HA -0.266 4.083 4.340 0.015 0.000 0.202 19 Q C 2.250 178.259 176.000 0.016 0.000 0.984 19 Q CA 2.890 58.705 55.803 0.020 0.000 0.837 19 Q CB -0.417 28.329 28.738 0.012 0.000 0.902 19 Q HN -0.574 7.700 8.270 0.037 0.018 0.423 20 E N -0.695 119.522 120.200 0.028 0.000 2.051 20 E HA -0.305 3.999 4.350 -0.077 0.000 0.192 20 E C 1.905 178.535 176.600 0.048 0.000 0.991 20 E CA 2.728 59.127 56.400 -0.001 0.000 0.799 20 E CB -0.397 29.337 29.700 0.056 0.000 0.748 20 E HN 0.150 8.536 8.360 0.043 0.000 0.449 21 A N -0.832 122.112 122.820 0.206 0.000 1.903 21 A HA -0.411 4.292 4.320 0.639 0.000 0.219 21 A C 2.401 180.089 177.584 0.174 0.000 1.191 21 A CA 3.398 55.615 52.037 0.300 0.000 0.638 21 A CB -0.625 18.477 19.000 0.171 0.000 0.823 21 A HN -0.052 8.203 8.150 0.175 0.000 0.451 22 R N -3.127 117.422 120.500 0.080 0.000 2.093 22 R HA -0.194 4.261 4.340 0.056 -0.082 0.224 22 R C 2.499 178.803 176.300 0.006 0.000 1.101 22 R CA 2.858 58.983 56.100 0.043 0.000 0.979 22 R CB 0.071 30.388 30.300 0.027 0.000 0.877 22 R HN -0.494 7.818 8.270 0.070 0.000 0.441 23 D N -1.217 119.165 120.400 -0.030 0.000 2.085 23 D HA -0.180 4.434 4.640 -0.043 0.000 0.199 23 D C 1.603 177.832 176.300 -0.118 0.000 0.981 23 D CA 2.982 56.942 54.000 -0.066 0.000 0.834 23 D CB 0.241 40.996 40.800 -0.074 0.000 0.992 23 D HN -0.170 8.099 8.370 -0.022 0.088 0.457 24 V N -1.505 118.263 119.914 -0.243 0.000 2.283 24 V HA -0.172 3.795 4.120 -0.255 0.000 0.239 24 V C 1.375 177.299 176.094 -0.284 0.000 1.035 24 V CA 2.992 65.058 62.300 -0.390 0.000 1.018 24 V CB 0.385 31.727 31.823 -0.802 0.000 0.658 24 V HN -0.341 7.689 8.190 -0.266 0.000 0.459 25 F N -4.361 115.587 119.950 -0.003 0.000 2.558 25 F HA -0.065 4.460 4.527 -0.004 0.000 0.298 25 F C 0.722 176.519 175.800 -0.004 0.000 1.119 25 F CA 0.383 58.381 58.000 -0.004 0.000 1.451 25 F CB -0.122 38.874 39.000 -0.007 0.000 1.091 25 F HN -0.895 7.187 8.300 -0.363 0.000 0.563 26 G N -1.974 106.898 108.800 0.120 0.000 2.272 26 G HA2 -0.455 3.710 3.960 0.043 0.000 0.280 26 G HA3 -0.455 3.540 3.960 0.057 0.000 0.280 26 G C -0.646 174.299 174.900 0.075 0.000 1.067 26 G CA 0.086 45.229 45.100 0.071 0.000 0.902 26 G HN -0.551 7.748 8.290 0.077 0.038 0.500 27 A N -0.865 122.010 122.820 0.091 0.000 2.407 27 A HA 0.084 4.436 4.320 0.055 0.000 0.248 27 A C -0.263 177.346 177.584 0.040 0.000 1.082 27 A CA -0.282 51.794 52.037 0.065 0.000 0.785 27 A CB 1.254 20.297 19.000 0.072 0.000 1.020 27 A HN -0.339 7.765 8.150 0.115 0.116 0.489 28 S N -0.390 115.327 115.700 0.027 0.000 2.585 28 S HA -0.076 4.405 4.470 0.019 0.000 0.273 28 S C 1.052 175.663 174.600 0.019 0.000 1.339 28 S CA -1.402 56.810 58.200 0.019 0.000 1.028 28 S CB 1.107 64.315 63.200 0.013 0.000 0.906 28 S HN 0.016 8.340 8.310 0.024 0.000 0.528 29 E N 3.477 123.686 120.200 0.015 0.000 2.204 29 E HA -0.326 4.034 4.350 0.017 0.000 0.194 29 E C 1.837 178.444 176.600 0.012 0.000 0.989 29 E CA 2.703 59.112 56.400 0.014 0.000 0.824 29 E CB -0.018 29.689 29.700 0.011 0.000 0.756 29 E HN 0.562 8.930 8.360 0.014 0.000 0.477 30 Q N -0.528 119.278 119.800 0.010 0.000 2.187 30 Q HA -0.133 4.212 4.340 0.008 0.000 0.199 30 Q C 2.244 178.249 176.000 0.008 0.000 0.957 30 Q CA 2.515 58.323 55.803 0.008 0.000 0.857 30 Q CB -0.069 28.673 28.738 0.007 0.000 0.929 30 Q HN -0.429 7.823 8.270 0.010 0.024 0.453 31 A N -0.341 122.484 122.820 0.009 0.000 2.067 31 A HA -0.090 4.231 4.320 0.002 0.000 0.217 31 A C 1.703 179.292 177.584 0.009 0.000 1.156 31 A CA 2.658 54.699 52.037 0.006 0.000 0.683 31 A CB -0.978 18.025 19.000 0.005 0.000 0.808 31 A HN 0.280 8.313 8.150 0.011 0.123 0.455 32 I N -0.728 119.851 120.570 0.015 0.000 2.270 32 I HA -0.308 3.875 4.170 0.022 0.000 0.239 32 I C 1.688 177.817 176.117 0.020 0.000 1.080 32 I CA 1.239 62.552 61.300 0.021 0.000 1.383 32 I CB -1.127 36.888 38.000 0.024 0.000 1.097 32 I HN -0.468 7.570 8.210 0.015 0.182 0.420 33 A N -0.414 122.416 122.820 0.017 0.000 1.927 33 A HA -0.475 3.855 4.320 0.017 0.000 0.220 33 A C 1.996 179.590 177.584 0.017 0.000 1.185 33 A CA 3.618 55.664 52.037 0.016 0.000 0.639 33 A CB -1.145 17.862 19.000 0.012 0.000 0.820 33 A HN -0.263 7.896 8.150 0.016 0.000 0.451 34 D N -1.911 118.498 120.400 0.015 0.000 2.092 34 D HA -0.324 4.326 4.640 0.017 0.000 0.193 34 D C 1.930 178.244 176.300 0.025 0.000 0.994 34 D CA 3.229 57.239 54.000 0.016 0.000 0.828 34 D CB -0.029 40.776 40.800 0.009 0.000 0.963 34 D HN -0.418 7.959 8.370 0.012 0.000 0.450 35 A N -1.186 121.646 122.820 0.020 0.000 1.969 35 A HA -0.319 4.018 4.320 0.028 0.000 0.218 35 A C 1.413 179.034 177.584 0.062 0.000 1.169 35 A CA 2.699 54.752 52.037 0.027 0.000 0.635 35 A CB -0.296 18.702 19.000 -0.003 0.000 0.810 35 A HN -0.613 7.544 8.150 0.012 0.000 0.445 36 R N -1.055 119.473 120.500 0.046 0.000 2.062 36 R HA -0.312 4.062 4.340 0.057 0.000 0.229 36 R C 1.846 178.172 176.300 0.044 0.000 1.128 36 R CA 3.233 59.361 56.100 0.046 0.000 0.960 36 R CB -0.037 30.282 30.300 0.031 0.000 0.855 36 R HN 0.280 8.361 8.270 0.034 0.209 0.432 37 K N -0.922 119.499 120.400 0.035 0.000 2.103 37 K HA -0.333 3.999 4.320 0.019 0.000 0.207 37 K C 2.037 178.661 176.600 0.040 0.000 1.048 37 K CA 3.608 59.912 56.287 0.029 0.000 0.930 37 K CB -0.224 32.289 32.500 0.022 0.000 0.716 37 K HN -0.050 8.219 8.250 0.031 0.000 0.444 38 A N -2.909 119.951 122.820 0.068 0.000 1.975 38 A HA 0.044 4.406 4.320 0.069 0.000 0.215 38 A C 2.260 179.914 177.584 0.116 0.000 1.170 38 A CA 2.828 54.926 52.037 0.102 0.000 0.656 38 A CB -0.570 18.513 19.000 0.138 0.000 0.821 38 A HN -0.301 7.737 8.150 0.071 0.154 0.449 39 T N 2.299 116.937 114.554 0.141 0.000 2.851 39 T HA -0.212 4.136 4.350 -0.003 0.000 0.262 39 T C 1.746 176.451 174.700 0.008 0.000 1.043 39 T CA 4.317 66.478 62.100 0.101 0.000 1.140 39 T CB -0.024 68.953 68.868 0.182 0.000 0.872 39 T HN -0.229 8.092 8.240 0.134 0.000 0.446 40 I N 1.826 122.411 120.570 0.025 0.000 2.099 40 I HA -0.398 3.777 4.170 0.008 0.000 0.239 40 I C 1.493 177.609 176.117 -0.001 0.000 1.066 40 I CA 2.765 64.069 61.300 0.008 0.000 1.324 40 I CB -1.206 36.797 38.000 0.004 0.000 1.037 40 I HN 0.030 8.265 8.210 0.042 0.000 0.401 41 L N -0.961 120.264 121.223 0.002 0.000 2.129 41 L HA -0.392 4.132 4.340 0.002 -0.183 0.212 41 L C 1.667 178.530 176.870 -0.011 0.000 1.087 41 L CA 3.022 57.862 54.840 0.001 0.000 0.757 41 L CB -0.062 42.005 42.059 0.012 0.000 0.896 41 L HN -0.236 7.896 8.230 0.013 0.106 0.434 42 Q N -2.722 117.047 119.800 -0.051 0.000 2.062 42 Q HA -0.347 3.952 4.340 -0.068 0.000 0.196 42 Q C 2.356 178.323 176.000 -0.054 0.000 0.967 42 Q CA 3.143 58.886 55.803 -0.100 0.000 0.832 42 Q CB 0.029 28.589 28.738 -0.298 0.000 0.899 42 Q HN -0.471 7.628 8.270 -0.055 0.137 0.442 43 T N 3.507 118.038 114.554 -0.038 0.000 2.652 43 T HA -0.359 3.995 4.350 0.008 0.000 0.267 43 T C 2.152 176.908 174.700 0.093 0.000 1.039 43 T CA 4.846 66.958 62.100 0.019 0.000 1.153 43 T CB -0.250 68.636 68.868 0.029 0.000 0.863 43 T HN -0.103 8.105 8.240 -0.054 0.000 0.428 44 L N -1.705 119.573 121.223 0.092 0.000 2.046 44 L HA -0.329 4.168 4.340 0.262 0.000 0.208 44 L C 1.980 179.007 176.870 0.262 0.000 1.077 44 L CA 3.151 58.093 54.840 0.170 0.000 0.747 44 L CB -0.871 41.206 42.059 0.030 0.000 0.896 44 L HN 0.111 8.367 8.230 0.044 0.000 0.432 45 R N -1.505 119.075 120.500 0.134 0.000 2.066 45 R HA -0.210 4.213 4.340 0.138 0.000 0.232 45 R C 2.368 178.716 176.300 0.081 0.000 1.131 45 R CA 2.808 58.971 56.100 0.106 0.000 0.955 45 R CB -0.569 29.762 30.300 0.052 0.000 0.851 45 R HN -0.907 7.413 8.270 0.082 0.000 0.432 46 I N 0.076 120.681 120.570 0.058 0.000 2.394 46 I HA -0.397 3.781 4.170 0.014 0.000 0.251 46 I C 2.076 178.209 176.117 0.028 0.000 1.136 46 I CA 3.764 65.081 61.300 0.029 0.000 1.425 46 I CB -0.275 37.732 38.000 0.011 0.000 1.079 46 I HN -0.431 7.810 8.210 0.053 0.000 0.425 47 E N -0.472 119.781 120.200 0.088 0.000 2.077 47 E HA -0.338 4.038 4.350 0.043 0.000 0.193 47 E C 2.341 178.815 176.600 -0.210 0.000 0.989 47 E CA 3.345 59.790 56.400 0.075 0.000 0.800 47 E CB -0.537 29.381 29.700 0.364 0.000 0.746 47 E HN 0.085 8.502 8.360 0.143 0.029 0.452 48 R N -0.517 119.838 120.500 -0.241 0.000 2.080 48 R HA -0.359 3.314 4.340 -1.111 0.000 0.236 48 R C 2.171 178.303 176.300 -0.281 0.000 1.137 48 R CA 3.522 59.328 56.100 -0.490 0.000 0.943 48 R CB -0.071 30.165 30.300 -0.106 0.000 0.846 48 R HN -0.628 7.688 8.270 0.077 0.000 0.431 49 D N -1.449 118.877 120.400 -0.123 0.000 2.149 49 D HA -0.317 4.278 4.640 -0.074 0.000 0.198 49 D C 2.310 178.571 176.300 -0.066 0.000 0.990 49 D CA 4.373 58.329 54.000 -0.073 0.000 0.839 49 D CB -0.464 40.318 40.800 -0.030 0.000 0.948 49 D HN -0.596 7.732 8.370 -0.071 0.000 0.460 50 E N -0.610 119.548 120.200 -0.069 0.000 2.051 50 E HA -0.322 4.025 4.350 -0.005 0.000 0.192 50 E C 2.587 179.176 176.600 -0.018 0.000 0.991 50 E CA 2.970 59.352 56.400 -0.030 0.000 0.799 50 E CB -0.432 29.260 29.700 -0.013 0.000 0.748 50 E HN -0.018 8.185 8.360 -0.079 0.109 0.449 51 R N -2.472 117.966 120.500 -0.104 0.000 2.120 51 R HA -0.221 4.200 4.340 0.135 0.000 0.234 51 R C 2.647 178.997 176.300 0.082 0.000 1.123 51 R CA 1.495 57.581 56.100 -0.024 0.000 0.975 51 R CB -0.773 29.312 30.300 -0.357 0.000 0.866 51 R HN -0.241 7.899 8.270 -0.217 0.000 0.446 52 L N -1.376 119.827 121.223 -0.034 0.000 2.034 52 L HA -0.172 4.195 4.340 0.045 0.000 0.203 52 L C 2.303 179.208 176.870 0.059 0.000 1.074 52 L CA 3.496 58.342 54.840 0.010 0.000 0.748 52 L CB -0.444 41.588 42.059 -0.045 0.000 0.905 52 L HN -0.358 7.700 8.230 -0.107 0.108 0.439 53 R N -1.189 119.332 120.500 0.036 0.000 2.153 53 R HA -0.160 4.202 4.340 0.036 0.000 0.218 53 R C 1.915 178.257 176.300 0.071 0.000 1.072 53 R CA 2.756 58.880 56.100 0.041 0.000 0.990 53 R CB -0.527 29.785 30.300 0.020 0.000 0.889 53 R HN 0.161 8.438 8.270 0.012 0.000 0.452 54 A N -0.605 122.272 122.820 0.094 0.000 1.930 54 A HA 0.005 4.378 4.320 0.088 0.000 0.215 54 A C 0.888 178.610 177.584 0.230 0.000 1.176 54 A CA 2.058 54.167 52.037 0.121 0.000 0.632 54 A CB 0.163 19.224 19.000 0.101 0.000 0.819 54 A HN 0.150 8.352 8.150 0.085 0.000 0.445 55 C N -3.769 115.681 119.300 0.249 0.000 2.578 55 C HA -0.074 4.588 4.460 0.338 0.000 0.285 55 C C -0.172 174.807 174.990 -0.018 0.000 1.297 55 C CA 0.943 60.094 59.018 0.221 0.000 1.690 55 C CB -0.126 27.865 27.740 0.418 0.000 1.773 55 C HN -0.268 8.096 8.230 0.223 0.000 0.594 56 D N 1.273 121.711 120.400 0.062 0.000 2.350 56 D HA -0.230 4.383 4.640 -0.044 0.000 0.216 56 D C 0.904 177.169 176.300 -0.058 0.000 0.968 56 D CA 3.045 57.039 54.000 -0.010 0.000 0.894 56 D CB -0.413 40.406 40.800 0.031 0.000 0.909 56 D HN -0.446 7.798 8.370 0.128 0.203 0.520 57 W N -3.186 118.015 121.300 -0.166 0.000 2.392 57 W HA -0.175 4.404 4.660 -0.135 0.000 0.279 57 W C 0.213 176.585 176.519 -0.245 0.000 1.225 57 W CA 1.954 59.184 57.345 -0.191 0.000 1.233 57 W CB -1.135 28.199 29.460 -0.210 0.000 1.122 57 W HN -0.561 7.721 8.180 0.262 0.054 0.561 58 T N -5.075 108.793 114.554 -1.143 0.000 3.009 58 T HA -0.120 3.591 4.350 -1.065 0.000 0.258 58 T C 2.070 176.478 174.700 -0.487 0.000 1.063 58 T CA 1.625 63.060 62.100 -1.109 0.000 1.139 58 T CB 1.140 69.026 68.868 -1.636 0.000 0.890 58 T HN -0.852 6.622 8.240 -1.223 0.032 0.471 59 Q N 0.103 119.706 119.800 -0.328 0.000 2.167 59 Q HA -0.115 4.152 4.340 -0.121 0.000 0.202 59 Q C 0.837 176.771 176.000 -0.110 0.000 0.970 59 Q CA 0.838 56.551 55.803 -0.149 0.000 0.855 59 Q CB 0.012 28.701 28.738 -0.081 0.000 0.911 59 Q HN -0.519 7.425 8.270 -0.375 0.101 0.438 60 V N 2.446 122.293 119.914 -0.111 0.000 2.421 60 V HA -0.091 3.998 4.120 -0.051 0.000 0.271 60 V C -0.124 175.920 176.094 -0.084 0.000 1.031 60 V CA -0.316 61.942 62.300 -0.070 0.000 1.032 60 V CB 0.236 32.037 31.823 -0.036 0.000 1.009 60 V HN -0.381 7.731 8.190 -0.130 0.000 0.477 61 Q N 7.522 127.284 119.800 -0.063 0.000 2.500 61 Q HA -0.288 4.003 4.340 -0.082 0.000 0.213 61 Q C 0.949 176.922 176.000 -0.045 0.000 0.974 61 Q CA 2.378 58.145 55.803 -0.060 0.000 0.918 61 Q CB -0.474 28.239 28.738 -0.041 0.000 0.980 61 Q HN 0.451 8.692 8.270 -0.050 0.000 0.505 62 D N -0.654 119.726 120.400 -0.034 0.000 2.182 62 D HA -0.250 4.381 4.640 -0.015 0.000 0.201 62 D C 0.279 176.571 176.300 -0.014 0.000 0.986 62 D CA 1.886 55.875 54.000 -0.018 0.000 0.847 62 D CB -0.062 40.733 40.800 -0.009 0.000 0.942 62 D HN -0.581 7.692 8.370 -0.035 0.076 0.467 63 V N -1.077 118.822 119.914 -0.026 0.000 2.740 63 V HA -0.097 4.038 4.120 0.025 0.000 0.303 63 V C -1.529 174.552 176.094 -0.022 0.000 1.054 63 V CA 0.164 62.458 62.300 -0.010 0.000 1.106 63 V CB 1.332 33.135 31.823 -0.032 0.000 0.957 63 V HN -0.778 7.360 8.190 -0.046 0.024 0.486 64 V N 7.765 127.683 119.914 0.005 0.000 2.222 64 V HA -0.041 4.075 4.120 -0.006 0.000 0.253 64 V C -0.967 175.130 176.094 0.004 0.000 1.210 64 V CA 0.225 62.527 62.300 0.004 0.000 1.079 64 V CB -1.011 30.821 31.823 0.015 0.000 1.265 64 V HN 0.256 8.463 8.190 0.029 0.000 0.494 65 L N 5.711 126.921 121.223 -0.022 0.000 2.309 65 L HA 0.515 4.861 4.340 0.010 0.000 0.261 65 L C -0.611 176.254 176.870 -0.008 0.000 1.021 65 L CA -2.381 52.448 54.840 -0.018 0.000 0.823 65 L CB 3.777 45.789 42.059 -0.078 0.000 1.366 65 L HN -0.380 7.827 8.230 -0.037 0.000 0.423 66 T N -1.138 113.422 114.554 0.011 0.000 2.860 66 T HA -0.052 4.302 4.350 0.007 0.000 0.299 66 T C 0.682 175.388 174.700 0.010 0.000 1.045 66 T CA -0.666 61.442 62.100 0.012 0.000 1.071 66 T CB 1.125 70.005 68.868 0.021 0.000 0.985 66 T HN -0.205 8.049 8.240 0.024 0.000 0.537 67 A N 2.622 125.446 122.820 0.006 0.000 1.908 67 A HA -0.360 3.960 4.320 -0.000 0.000 0.218 67 A C 1.950 179.543 177.584 0.016 0.000 1.181 67 A CA 3.178 55.218 52.037 0.006 0.000 0.627 67 A CB -0.718 18.284 19.000 0.003 0.000 0.818 67 A HN 0.513 8.666 8.150 0.005 0.000 0.445 68 D N -2.289 118.121 120.400 0.017 0.000 2.106 68 D HA -0.324 4.324 4.640 0.013 0.000 0.191 68 D C 2.223 178.544 176.300 0.035 0.000 0.997 68 D CA 3.346 57.357 54.000 0.019 0.000 0.834 68 D CB -0.069 40.739 40.800 0.014 0.000 0.956 68 D HN 0.055 8.434 8.370 0.014 0.000 0.448 69 Q N -1.058 118.778 119.800 0.060 0.000 2.030 69 Q HA -0.411 3.993 4.340 0.106 0.000 0.204 69 Q C 2.838 178.979 176.000 0.234 0.000 0.986 69 Q CA 3.121 59.006 55.803 0.136 0.000 0.843 69 Q CB 0.184 29.008 28.738 0.143 0.000 0.904 69 Q HN -0.591 7.707 8.270 0.047 0.000 0.420 70 K N -2.923 117.547 120.400 0.117 0.000 2.280 70 K HA -0.384 3.974 4.320 0.064 0.000 0.202 70 K C 1.972 178.628 176.600 0.095 0.000 1.047 70 K CA 3.165 59.494 56.287 0.069 0.000 0.942 70 K CB -0.254 32.231 32.500 -0.025 0.000 0.739 70 K HN -0.058 8.228 8.250 0.060 0.000 0.457 71 A N -0.882 121.980 122.820 0.069 0.000 1.878 71 A HA -0.027 4.317 4.320 0.041 0.000 0.213 71 A C 1.813 179.422 177.584 0.041 0.000 1.192 71 A CA 2.797 54.860 52.037 0.043 0.000 0.619 71 A CB -0.531 18.481 19.000 0.021 0.000 0.837 71 A HN -0.614 7.381 8.150 0.066 0.195 0.446 72 T N 1.790 116.352 114.554 0.013 0.000 2.699 72 T HA -0.483 3.832 4.350 -0.058 0.000 0.268 72 T C 2.356 177.002 174.700 -0.089 0.000 1.036 72 T CA 4.699 66.755 62.100 -0.074 0.000 1.147 72 T CB -0.148 68.619 68.868 -0.169 0.000 0.862 72 T HN -0.104 8.147 8.240 0.018 0.000 0.446 73 W N -0.506 120.771 121.300 -0.039 0.000 2.476 73 W HA -0.194 4.473 4.660 0.013 0.000 0.281 73 W C 1.313 177.844 176.519 0.020 0.000 1.230 73 W CA 2.744 60.067 57.345 -0.036 0.000 1.287 73 W CB -0.333 29.018 29.460 -0.181 0.000 1.108 73 W HN -0.154 8.132 8.180 0.194 0.011 0.567 74 A N -1.138 121.797 122.820 0.190 0.000 2.014 74 A HA 0.022 4.649 4.320 0.102 -0.246 0.218 74 A C 1.680 179.309 177.584 0.076 0.000 1.163 74 A CA 2.244 54.343 52.037 0.103 0.000 0.652 74 A CB -0.697 18.336 19.000 0.055 0.000 0.808 74 A HN -0.123 7.941 8.150 0.172 0.189 0.449 75 K N -1.189 119.254 120.400 0.072 0.000 2.186 75 K HA -0.222 4.112 4.320 0.022 0.000 0.202 75 K C 1.450 178.079 176.600 0.049 0.000 1.052 75 K CA 2.395 58.706 56.287 0.039 0.000 0.965 75 K CB 0.099 32.609 32.500 0.018 0.000 0.746 75 K HN -0.233 7.925 8.250 0.081 0.141 0.457 76 Y N 0.815 121.090 120.300 -0.042 0.000 2.097 76 Y HA -0.463 4.037 4.550 -0.083 0.000 0.282 76 Y C 1.738 177.625 175.900 -0.022 0.000 1.152 76 Y CA 3.705 61.772 58.100 -0.055 0.000 1.136 76 Y CB -0.155 38.262 38.460 -0.071 0.000 0.975 76 Y HN -0.488 7.800 8.280 0.184 0.103 0.498 77 R N -3.491 116.990 120.500 -0.032 0.000 2.080 77 R HA -0.507 3.692 4.340 -0.235 0.000 0.236 77 R C 2.396 178.626 176.300 -0.117 0.000 1.137 77 R CA 3.906 59.939 56.100 -0.112 0.000 0.943 77 R CB -0.382 29.919 30.300 0.002 0.000 0.846 77 R HN -0.632 7.735 8.270 0.162 0.000 0.431 78 Q N -1.001 118.768 119.800 -0.051 0.000 2.291 78 Q HA -0.216 4.103 4.340 -0.036 0.000 0.206 78 Q C 2.045 178.018 176.000 -0.046 0.000 0.976 78 Q CA 2.415 58.196 55.803 -0.037 0.000 0.875 78 Q CB -0.555 28.177 28.738 -0.011 0.000 0.927 78 Q HN -0.549 7.712 8.270 -0.015 0.000 0.450 79 A N -0.351 122.427 122.820 -0.069 0.000 1.930 79 A HA -0.141 4.165 4.320 -0.024 0.000 0.215 79 A C 2.066 179.616 177.584 -0.058 0.000 1.176 79 A CA 2.710 54.715 52.037 -0.053 0.000 0.632 79 A CB -0.796 18.177 19.000 -0.046 0.000 0.819 79 A HN 0.078 8.138 8.150 -0.088 0.037 0.445 80 L N -2.045 119.091 121.223 -0.144 0.000 2.083 80 L HA -0.448 3.886 4.340 -0.010 0.000 0.209 80 L C 2.203 179.051 176.870 -0.036 0.000 1.083 80 L CA 3.385 58.154 54.840 -0.120 0.000 0.752 80 L CB -0.324 41.532 42.059 -0.337 0.000 0.899 80 L HN -0.555 7.535 8.230 -0.235 0.000 0.433 81 R N -3.740 116.728 120.500 -0.054 0.000 2.161 81 R HA -0.225 4.109 4.340 -0.010 0.000 0.213 81 R C 1.424 177.722 176.300 -0.004 0.000 1.055 81 R CA 2.494 58.580 56.100 -0.022 0.000 0.996 81 R CB -0.116 30.166 30.300 -0.030 0.000 0.901 81 R HN -0.426 7.702 8.270 -0.084 0.092 0.456 82 D N -0.991 119.405 120.400 -0.006 0.000 2.178 82 D HA -0.178 4.463 4.640 0.002 0.000 0.202 82 D C 0.177 176.486 176.300 0.015 0.000 0.974 82 D CA 1.936 55.938 54.000 0.003 0.000 0.841 82 D CB 0.433 41.233 40.800 -0.001 0.000 0.953 82 D HN -0.535 7.627 8.370 -0.019 0.196 0.478 83 L N 1.200 122.441 121.223 0.030 0.000 2.477 83 L HA 0.123 4.483 4.340 0.033 0.000 0.272 83 L C -1.942 174.954 176.870 0.044 0.000 1.157 83 L CA -1.988 52.880 54.840 0.047 0.000 0.889 83 L CB -0.062 42.054 42.059 0.094 0.000 1.158 83 L HN -0.633 7.615 8.230 0.029 0.000 0.473 84 P HA -0.130 4.303 4.420 0.021 0.000 0.258 84 P C -0.820 176.503 177.300 0.039 0.000 1.172 84 P CA 0.236 63.352 63.100 0.026 0.000 0.762 84 P CB 0.294 32.003 31.700 0.015 0.000 0.764 85 E N 4.052 124.275 120.200 0.038 0.000 2.168 85 E HA -0.195 4.201 4.350 0.076 0.000 0.254 85 E C -0.339 176.286 176.600 0.041 0.000 1.228 85 E CA 0.451 56.880 56.400 0.049 0.000 0.956 85 E CB -0.684 29.037 29.700 0.034 0.000 1.031 85 E HN 0.153 8.530 8.360 0.028 0.000 0.441 86 T N 0.659 115.242 114.554 0.048 0.000 2.765 86 T HA -0.196 4.165 4.350 0.019 0.000 0.284 86 T C -0.307 174.408 174.700 0.025 0.000 0.946 86 T CA 0.238 62.355 62.100 0.028 0.000 1.185 86 T CB 0.343 69.221 68.868 0.017 0.000 0.887 86 T HN -0.103 8.179 8.240 0.071 0.000 0.532 87 V N 6.381 126.305 119.914 0.017 0.000 2.488 87 V HA -0.065 4.066 4.120 0.017 0.000 0.277 87 V C 0.150 176.251 176.094 0.010 0.000 1.046 87 V CA 0.388 62.697 62.300 0.014 0.000 0.986 87 V CB 0.384 32.214 31.823 0.011 0.000 0.989 87 V HN 0.048 8.246 8.190 0.014 0.000 0.475 88 T N 7.755 122.316 114.554 0.011 0.000 2.851 88 T HA -0.308 4.048 4.350 0.011 0.000 0.470 88 T C -1.336 173.367 174.700 0.005 0.000 0.782 88 T CA 1.372 63.477 62.100 0.009 0.000 2.467 88 T CB -0.710 68.163 68.868 0.007 0.000 1.668 88 T HN 0.248 8.496 8.240 0.013 0.000 0.572 89 D N 3.965 124.368 120.400 0.006 0.000 2.441 89 D HA -0.030 4.608 4.640 -0.004 0.000 0.243 89 D C -0.412 175.881 176.300 -0.011 0.000 1.257 89 D CA 1.188 55.187 54.000 -0.001 0.000 1.027 89 D CB -0.851 39.953 40.800 0.008 0.000 1.084 89 D HN 0.319 8.695 8.370 0.010 0.000 0.514 90 L N 1.588 122.801 121.223 -0.016 0.000 3.209 90 L HA 0.204 4.534 4.340 -0.017 0.000 0.279 90 L C -1.156 175.696 176.870 -0.030 0.000 1.301 90 L CA -0.656 54.173 54.840 -0.018 0.000 1.004 90 L CB -0.232 41.822 42.059 -0.009 0.000 1.402 90 L HN -0.488 7.733 8.230 -0.014 0.000 0.577 91 S N -1.038 114.635 115.700 -0.046 0.000 2.575 91 S HA 0.101 4.539 4.470 -0.053 0.000 0.278 91 S C -1.111 173.428 174.600 -0.101 0.000 1.139 91 S CA -0.959 57.204 58.200 -0.062 0.000 0.954 91 S CB 1.752 64.919 63.200 -0.055 0.000 1.054 91 S HN -0.660 7.548 8.310 -0.048 0.073 0.483 92 Q N 4.825 124.561 119.800 -0.107 0.000 2.256 92 Q HA -0.106 4.142 4.340 -0.153 0.000 0.281 92 Q C -0.296 175.566 176.000 -0.231 0.000 1.162 92 Q CA 0.216 55.930 55.803 -0.149 0.000 0.943 92 Q CB 0.089 28.759 28.738 -0.113 0.000 1.195 92 Q HN 0.194 8.414 8.270 -0.083 0.000 0.403 93 I N 2.973 123.321 120.570 -0.372 0.000 2.517 93 I HA 0.002 3.906 4.170 -0.443 0.000 0.285 93 I C -0.655 175.032 176.117 -0.716 0.000 1.106 93 I CA -0.237 60.681 61.300 -0.637 0.000 1.402 93 I CB -0.104 37.217 38.000 -1.132 0.000 1.399 93 I HN 0.010 8.013 8.210 -0.346 0.000 0.535 94 V N 8.742 128.357 119.914 -0.498 0.000 2.407 94 V HA 0.250 4.121 4.120 -0.415 0.000 0.291 94 V C -1.095 174.907 176.094 -0.154 0.000 1.018 94 V CA -0.111 61.986 62.300 -0.337 0.000 0.842 94 V CB 1.014 32.747 31.823 -0.150 0.000 0.996 94 V HN 0.294 8.273 8.190 -0.352 0.000 0.426 95 W N 5.688 126.984 121.300 -0.007 0.000 3.029 95 W HA 0.496 5.137 4.660 -0.032 0.000 0.339 95 W C -2.703 173.819 176.519 0.005 0.000 1.198 95 W CA -4.197 53.134 57.345 -0.023 0.000 1.148 95 W CB -1.427 28.001 29.460 -0.053 0.000 1.451 95 W HN -0.393 7.728 8.180 -0.099 0.000 0.564 96 P HA -0.130 4.399 4.420 0.183 0.000 0.264 96 P C -1.328 176.188 177.300 0.360 0.000 1.183 96 P CA 0.051 63.290 63.100 0.231 0.000 0.763 96 P CB 0.504 32.309 31.700 0.176 0.000 0.807 97 Q N 1.684 121.641 119.800 0.261 0.000 2.299 97 Q HA -0.122 4.372 4.340 0.258 0.000 0.246 97 Q C -0.052 175.970 176.000 0.036 0.000 0.935 97 Q CA -0.391 55.528 55.803 0.193 0.000 0.887 97 Q CB 1.391 30.192 28.738 0.106 0.000 1.223 97 Q HN 0.065 8.447 8.270 0.187 0.000 0.439 98 L N 2.336 123.431 121.223 -0.214 0.000 2.514 98 L HA 0.226 3.762 4.340 -1.340 0.000 0.280 98 L C -0.414 176.145 176.870 -0.518 0.000 1.223 98 L CA -0.873 53.525 54.840 -0.737 0.000 0.864 98 L CB -1.764 39.967 42.059 -0.547 0.000 1.118 98 L HN 0.268 8.453 8.230 -0.075 0.000 0.494 99 P HA -0.097 4.145 4.420 -0.297 0.000 0.216 99 P C -0.791 176.369 177.300 -0.234 0.000 1.153 99 P CA 1.133 63.954 63.100 -0.466 0.000 0.844 99 P CB 0.364 31.689 31.700 -0.624 0.000 0.787 100 V N 0.000 119.829 119.914 -0.141 0.000 2.409 100 V HA 0.000 4.170 4.120 0.084 0.000 0.244 100 V CA 0.000 62.390 62.300 0.150 0.000 1.235 100 V CB 0.000 32.102 31.823 0.465 0.000 1.184 100 V HN 0.000 7.979 8.190 -0.352 0.000 0.556