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 1xqq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 4.434 4.480 -0.076 0.000 0.000 1 M C 0.000 176.232 176.300 -0.114 0.000 0.000 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.000 1 M CB 0.000 32.552 32.600 -0.080 0.000 0.000 2 Q N 1.636 121.343 119.800 -0.155 0.000 2.222 2 Q HA 0.739 5.118 4.340 -0.187 -0.151 0.252 2 Q C -0.137 175.655 176.000 -0.346 0.000 0.926 2 Q CA -0.619 55.049 55.803 -0.225 0.000 0.899 2 Q CB 1.889 30.483 28.738 -0.241 0.000 1.250 2 Q HN 0.119 8.302 8.270 -0.144 0.000 0.441 3 I N -4.475 115.863 120.570 -0.388 0.000 3.445 3 I HA 0.346 4.143 4.170 -0.622 0.000 0.303 3 I C -1.899 173.873 176.117 -0.574 0.000 1.129 3 I CA -1.613 59.405 61.300 -0.470 0.000 0.989 3 I CB 3.605 41.449 38.000 -0.260 0.000 1.314 3 I HN 0.646 8.678 8.210 -0.297 0.000 0.488 4 F N -2.155 117.764 119.950 -0.052 0.000 2.507 4 F HA 0.465 4.977 4.527 -0.026 0.000 0.325 4 F C -1.048 174.726 175.800 -0.044 0.000 1.116 4 F CA -1.631 56.347 58.000 -0.036 0.000 0.930 4 F CB 2.406 41.395 39.000 -0.018 0.000 1.146 4 F HN 0.394 8.628 8.300 -0.110 0.000 0.447 5 V N 2.433 122.444 119.914 0.163 0.000 2.495 5 V HA 0.706 5.098 4.120 0.058 -0.237 0.298 5 V C -1.053 175.102 176.094 0.100 0.000 1.031 5 V CA -1.476 60.875 62.300 0.086 0.000 0.871 5 V CB 2.568 34.417 31.823 0.043 0.000 0.988 5 V HN 1.130 9.428 8.190 0.180 0.000 0.432 6 K N 6.772 127.237 120.400 0.109 0.000 2.323 6 K HA 0.907 5.483 4.320 0.083 -0.206 0.259 6 K C 0.323 176.987 176.600 0.106 0.000 0.947 6 K CA -1.825 54.531 56.287 0.116 0.000 0.819 6 K CB 3.299 35.904 32.500 0.175 0.000 1.109 6 K HN 0.773 9.087 8.250 0.107 0.000 0.429 7 T N 2.445 117.040 114.554 0.067 0.000 2.698 7 T HA 0.126 4.679 4.350 0.052 -0.171 0.295 7 T C 1.590 176.313 174.700 0.039 0.000 1.007 7 T CA -1.120 61.010 62.100 0.049 0.000 0.980 7 T CB 1.116 70.004 68.868 0.032 0.000 1.036 7 T HN 0.295 8.567 8.240 0.054 0.000 0.526 8 L N -0.458 120.779 121.223 0.023 0.000 1.970 8 L HA -0.222 4.122 4.340 0.006 0.000 0.212 8 L C 1.152 178.022 176.870 -0.000 0.000 1.071 8 L CA 2.764 57.609 54.840 0.008 0.000 0.751 8 L CB -0.461 41.601 42.059 0.004 0.000 0.889 8 L HN 0.206 8.449 8.230 0.021 0.000 0.432 9 T N -5.509 109.047 114.554 0.002 0.000 2.788 9 T HA -0.138 4.208 4.350 -0.006 0.000 0.268 9 T C 0.213 174.912 174.700 -0.001 0.000 1.044 9 T CA 0.536 62.635 62.100 -0.001 0.000 1.139 9 T CB 0.202 69.071 68.868 0.001 0.000 0.867 9 T HN -0.299 7.944 8.240 0.006 0.000 0.454 10 G N 2.008 110.812 108.800 0.007 0.000 2.441 10 G HA2 -0.279 3.692 3.960 0.018 0.000 0.139 10 G HA3 -0.279 3.682 3.960 0.001 0.000 0.139 10 G C -1.795 173.110 174.900 0.008 0.000 1.067 10 G CA -0.676 44.429 45.100 0.008 0.000 0.766 10 G HN -0.552 7.745 8.290 0.011 0.000 0.484 11 K N 0.936 121.344 120.400 0.014 0.000 2.258 11 K HA 0.228 4.553 4.320 0.007 0.000 0.284 11 K C -1.013 175.601 176.600 0.024 0.000 1.051 11 K CA -0.937 55.359 56.287 0.015 0.000 0.923 11 K CB 1.290 33.800 32.500 0.017 0.000 1.046 11 K HN -0.148 8.113 8.250 0.019 0.000 0.474 12 T N 7.938 122.501 114.554 0.015 0.000 2.771 12 T HA 0.259 4.811 4.350 0.050 -0.172 0.291 12 T C -0.148 174.585 174.700 0.055 0.000 0.954 12 T CA 0.812 62.930 62.100 0.031 0.000 1.045 12 T CB 0.553 69.413 68.868 -0.014 0.000 0.917 12 T HN 0.423 8.663 8.240 0.000 0.000 0.484 13 I N 10.234 130.851 120.570 0.078 0.000 2.307 13 I HA 0.093 4.302 4.170 0.065 0.000 0.287 13 I C -1.014 175.173 176.117 0.116 0.000 1.054 13 I CA -1.040 60.305 61.300 0.075 0.000 1.218 13 I CB 0.750 38.781 38.000 0.052 0.000 1.398 13 I HN 1.096 9.251 8.210 0.083 0.105 0.475 14 T N 10.071 124.706 114.554 0.135 0.000 2.870 14 T HA 0.023 4.532 4.350 0.266 0.000 0.300 14 T C -1.360 173.366 174.700 0.044 0.000 0.989 14 T CA 1.051 63.246 62.100 0.158 0.000 1.139 14 T CB 0.219 69.194 68.868 0.178 0.000 0.920 14 T HN 0.461 8.765 8.240 0.107 0.000 0.537 15 L N 5.949 127.158 121.223 -0.024 0.000 2.470 15 L HA 0.465 4.791 4.340 -0.024 0.000 0.268 15 L C -2.852 173.968 176.870 -0.083 0.000 0.964 15 L CA -0.405 54.409 54.840 -0.043 0.000 0.839 15 L CB 4.435 46.476 42.059 -0.030 0.000 1.276 15 L HN 0.168 8.348 8.230 -0.083 0.000 0.403 16 E N 5.991 126.152 120.200 -0.065 0.000 2.204 16 E HA 0.641 5.091 4.350 -0.098 -0.159 0.276 16 E C -1.421 175.142 176.600 -0.062 0.000 0.974 16 E CA -1.415 54.941 56.400 -0.073 0.000 0.815 16 E CB 2.315 31.981 29.700 -0.057 0.000 1.119 16 E HN 0.306 8.639 8.360 -0.045 0.000 0.393 17 V N -0.012 119.861 119.914 -0.069 0.000 3.258 17 V HA 0.486 4.576 4.120 -0.049 0.000 0.299 17 V C -2.174 173.886 176.094 -0.057 0.000 1.376 17 V CA -2.455 59.808 62.300 -0.062 0.000 1.063 17 V CB 2.994 34.773 31.823 -0.073 0.000 1.103 17 V HN 0.918 8.954 8.190 -0.084 0.104 0.451 18 E N 0.070 120.243 120.200 -0.046 0.000 2.218 18 E HA 0.436 4.761 4.350 -0.042 0.000 0.263 18 E C -1.066 175.513 176.600 -0.036 0.000 0.879 18 E CA -3.547 52.830 56.400 -0.038 0.000 0.762 18 E CB 1.475 31.158 29.700 -0.029 0.000 1.166 18 E HN 0.082 8.418 8.360 -0.041 0.000 0.415 19 P HA 0.007 4.403 4.420 -0.040 0.000 0.227 19 P C -0.306 176.980 177.300 -0.024 0.000 1.161 19 P CA 1.556 64.635 63.100 -0.034 0.000 0.788 19 P CB 0.653 32.331 31.700 -0.037 0.000 0.822 20 S N -5.302 110.385 115.700 -0.021 0.000 2.577 20 S HA -0.009 4.451 4.470 -0.017 0.000 0.219 20 S C -0.182 174.410 174.600 -0.013 0.000 0.962 20 S CA -0.740 57.450 58.200 -0.017 0.000 0.921 20 S CB -0.103 63.087 63.200 -0.017 0.000 0.789 20 S HN 0.091 8.353 8.310 -0.023 0.035 0.497 21 D N 2.556 122.949 120.400 -0.013 0.000 2.478 21 D HA 0.213 4.849 4.640 -0.007 0.000 0.263 21 D C -1.210 175.089 176.300 -0.002 0.000 1.153 21 D CA 0.370 54.365 54.000 -0.009 0.000 1.038 21 D CB 2.589 43.381 40.800 -0.013 0.000 1.120 21 D HN -0.719 7.493 8.370 -0.018 0.148 0.564 22 T N -4.149 110.407 114.554 0.003 0.000 2.923 22 T HA 0.551 5.068 4.350 0.027 -0.151 0.281 22 T C 1.322 176.031 174.700 0.016 0.000 0.995 22 T CA -2.634 59.477 62.100 0.017 0.000 0.985 22 T CB 2.676 71.555 68.868 0.019 0.000 1.114 22 T HN -0.146 8.343 8.240 -0.000 -0.249 0.548 23 I N -0.573 120.016 120.570 0.032 0.000 2.493 23 I HA -0.403 3.767 4.170 -0.001 0.000 0.254 23 I C 1.628 177.746 176.117 0.002 0.000 1.160 23 I CA 1.227 62.535 61.300 0.014 0.000 1.445 23 I CB -1.976 36.037 38.000 0.022 0.000 1.086 23 I HN -0.003 8.240 8.210 0.055 0.000 0.433 24 E N -0.278 119.927 120.200 0.008 0.000 2.085 24 E HA -0.463 3.889 4.350 0.002 0.000 0.194 24 E C 2.263 178.861 176.600 -0.002 0.000 0.994 24 E CA 3.650 60.052 56.400 0.003 0.000 0.801 24 E CB -0.969 28.735 29.700 0.007 0.000 0.743 24 E HN -0.287 8.083 8.360 0.017 0.000 0.453 25 N N -1.051 117.646 118.700 -0.004 0.000 2.309 25 N HA -0.222 4.513 4.740 -0.009 0.000 0.182 25 N C 2.043 177.543 175.510 -0.016 0.000 1.018 25 N CA 2.822 55.866 53.050 -0.010 0.000 0.876 25 N CB -0.170 38.309 38.487 -0.012 0.000 0.972 25 N HN -0.440 7.822 8.380 -0.001 0.117 0.434 26 V N 0.964 120.866 119.914 -0.020 0.000 2.379 26 V HA -0.532 3.569 4.120 -0.032 0.000 0.245 26 V C 1.195 177.276 176.094 -0.021 0.000 1.044 26 V CA 4.305 66.588 62.300 -0.028 0.000 1.036 26 V CB -0.083 31.715 31.823 -0.041 0.000 0.664 26 V HN -0.582 7.452 8.190 -0.015 0.147 0.453 27 K N -0.490 119.901 120.400 -0.015 0.000 2.147 27 K HA -0.272 4.141 4.320 -0.010 -0.099 0.205 27 K C 2.214 178.810 176.600 -0.007 0.000 1.049 27 K CA 3.139 59.420 56.287 -0.010 0.000 0.936 27 K CB -0.155 32.342 32.500 -0.006 0.000 0.722 27 K HN 0.065 8.306 8.250 -0.014 0.000 0.446 28 A N -2.314 120.502 122.820 -0.007 0.000 2.178 28 A HA -0.117 4.201 4.320 -0.003 0.000 0.218 28 A C 1.710 179.290 177.584 -0.006 0.000 1.157 28 A CA 2.509 54.543 52.037 -0.005 0.000 0.689 28 A CB -0.676 18.321 19.000 -0.005 0.000 0.787 28 A HN 0.038 8.183 8.150 -0.007 0.000 0.465 29 K N -1.627 118.768 120.400 -0.009 0.000 2.137 29 K HA -0.080 4.236 4.320 -0.007 0.000 0.202 29 K C 2.098 178.695 176.600 -0.005 0.000 1.052 29 K CA 2.257 58.539 56.287 -0.009 0.000 0.961 29 K CB 0.041 32.532 32.500 -0.014 0.000 0.741 29 K HN -0.617 7.583 8.250 -0.011 0.043 0.452 30 I N 0.660 121.228 120.570 -0.004 0.000 2.226 30 I HA -0.522 3.650 4.170 0.003 0.000 0.245 30 I C 1.799 177.917 176.117 0.002 0.000 1.100 30 I CA 4.512 65.812 61.300 0.001 0.000 1.374 30 I CB -0.239 37.761 38.000 0.001 0.000 1.057 30 I HN -0.687 7.518 8.210 -0.007 0.000 0.413 31 Q N -0.356 119.445 119.800 0.001 0.000 2.167 31 Q HA -0.343 4.112 4.340 0.003 -0.113 0.202 31 Q C 2.272 178.272 176.000 0.001 0.000 0.970 31 Q CA 2.962 58.766 55.803 0.001 0.000 0.855 31 Q CB -0.049 28.689 28.738 0.000 0.000 0.911 31 Q HN 0.189 8.458 8.270 -0.001 0.000 0.438 32 D N -0.057 120.343 120.400 0.000 0.000 2.085 32 D HA -0.231 4.409 4.640 0.001 0.000 0.199 32 D C 1.609 177.911 176.300 0.002 0.000 0.981 32 D CA 2.258 56.258 54.000 0.000 0.000 0.834 32 D CB 0.134 40.933 40.800 -0.001 0.000 0.992 32 D HN -0.625 7.673 8.370 -0.001 0.071 0.457 33 K N -1.759 118.642 120.400 0.003 0.000 1.977 33 K HA -0.238 4.085 4.320 0.005 0.000 0.218 33 K C 2.259 178.863 176.600 0.006 0.000 1.051 33 K CA 2.029 58.319 56.287 0.005 0.000 0.953 33 K CB 0.126 32.630 32.500 0.006 0.000 0.727 33 K HN -0.260 7.882 8.250 0.001 0.109 0.445 34 E N -4.317 115.888 120.200 0.007 0.000 2.075 34 E HA 0.002 4.357 4.350 0.008 0.000 0.190 34 E C 0.692 177.295 176.600 0.006 0.000 0.969 34 E CA 0.413 56.818 56.400 0.008 0.000 0.815 34 E CB 1.339 31.046 29.700 0.010 0.000 0.776 34 E HN -0.416 7.948 8.360 0.007 0.000 0.457 35 G N 0.434 109.237 108.800 0.006 0.000 3.026 35 G HA2 -0.363 3.799 3.960 0.004 0.000 0.252 35 G HA3 -0.363 3.599 3.960 0.004 0.000 0.252 35 G C -1.427 173.476 174.900 0.005 0.000 1.070 35 G CA 0.097 45.200 45.100 0.005 0.000 1.183 35 G HN -0.425 7.868 8.290 0.006 0.000 0.571 36 I N 1.067 121.640 120.570 0.005 0.000 2.498 36 I HA 0.240 4.413 4.170 0.005 0.000 0.290 36 I C -2.311 173.809 176.117 0.005 0.000 1.032 36 I CA -3.854 57.450 61.300 0.006 0.000 1.073 36 I CB 3.169 41.173 38.000 0.007 0.000 1.251 36 I HN -0.617 7.596 8.210 0.005 0.000 0.426 37 P HA 0.498 4.920 4.420 0.003 0.000 0.279 37 P C -1.595 175.707 177.300 0.004 0.000 1.252 37 P CA -1.975 61.127 63.100 0.004 0.000 0.811 37 P CB 0.055 31.757 31.700 0.004 0.000 1.035 38 P HA -0.020 4.401 4.420 0.003 0.000 0.225 38 P C 0.250 177.553 177.300 0.004 0.000 1.156 38 P CA 2.100 65.202 63.100 0.003 0.000 0.787 38 P CB 0.279 31.980 31.700 0.003 0.000 0.802 39 D N -3.070 117.333 120.400 0.005 0.000 2.117 39 D HA -0.329 4.314 4.640 0.006 0.000 0.198 39 D C 1.824 178.127 176.300 0.006 0.000 0.982 39 D CA 3.274 57.277 54.000 0.006 0.000 0.828 39 D CB -1.392 39.411 40.800 0.006 0.000 0.967 39 D HN 0.369 8.726 8.370 0.005 0.016 0.464 40 Q N 0.248 120.052 119.800 0.006 0.000 2.187 40 Q HA -0.162 4.182 4.340 0.006 0.000 0.199 40 Q C 0.655 176.659 176.000 0.007 0.000 0.957 40 Q CA 1.407 57.214 55.803 0.006 0.000 0.857 40 Q CB 0.999 29.740 28.738 0.006 0.000 0.929 40 Q HN -0.598 7.583 8.270 0.005 0.092 0.453 41 Q N 0.003 119.807 119.800 0.007 0.000 2.247 41 Q HA -0.286 4.059 4.340 0.010 0.000 0.288 41 Q C -1.143 174.861 176.000 0.007 0.000 1.079 41 Q CA 1.592 57.399 55.803 0.007 0.000 0.932 41 Q CB 0.033 28.773 28.738 0.004 0.000 1.133 41 Q HN -0.303 7.971 8.270 0.006 0.000 0.377 42 R N 4.332 124.838 120.500 0.011 0.000 2.476 42 R HA 0.356 4.699 4.340 0.004 0.000 0.305 42 R C -2.698 173.611 176.300 0.016 0.000 0.965 42 R CA -1.160 54.946 56.100 0.010 0.000 0.867 42 R CB 3.067 33.375 30.300 0.013 0.000 1.176 42 R HN 0.010 8.288 8.270 0.014 0.000 0.447 43 L N 6.685 127.910 121.223 0.003 0.000 2.305 43 L HA 0.487 4.997 4.340 0.025 -0.155 0.284 43 L C -1.372 175.501 176.870 0.005 0.000 1.013 43 L CA -1.208 53.633 54.840 0.002 0.000 0.819 43 L CB 2.135 44.176 42.059 -0.030 0.000 1.227 43 L HN 0.546 8.770 8.230 -0.010 0.000 0.417 44 I N 2.961 123.567 120.570 0.060 0.000 2.328 44 I HA 0.356 4.716 4.170 0.061 -0.154 0.287 44 I C -1.364 174.845 176.117 0.154 0.000 1.012 44 I CA -3.018 58.345 61.300 0.105 0.000 1.195 44 I CB -0.537 37.549 38.000 0.144 0.000 1.350 44 I HN 0.645 8.905 8.210 0.084 0.000 0.464 45 F N 9.837 129.739 119.950 -0.080 0.000 2.405 45 F HA 0.348 4.782 4.527 -0.155 0.000 0.355 45 F C -0.895 174.898 175.800 -0.011 0.000 1.121 45 F CA -2.194 55.749 58.000 -0.095 0.000 1.112 45 F CB 2.310 41.232 39.000 -0.131 0.000 1.126 45 F HN 0.026 8.412 8.300 0.143 0.000 0.481 46 A N 8.072 130.826 122.820 -0.109 0.000 4.957 46 A HA -0.418 3.883 4.320 -0.031 0.000 0.317 46 A C -0.371 177.206 177.584 -0.012 0.000 1.940 46 A CA 1.786 53.729 52.037 -0.157 0.000 0.711 46 A CB -1.435 17.321 19.000 -0.406 0.000 1.328 46 A HN 0.562 8.739 8.150 0.045 0.000 0.369 47 G N -0.617 108.149 108.800 -0.056 0.000 4.729 47 G HA2 0.052 4.023 3.960 0.018 0.000 0.258 47 G HA3 0.052 4.000 3.960 -0.020 0.000 0.258 47 G C -2.098 172.796 174.900 -0.009 0.000 1.188 47 G CA 0.041 45.134 45.100 -0.011 0.000 0.866 47 G HN 0.113 8.336 8.290 -0.111 0.000 0.562 48 K N 0.223 120.622 120.400 -0.002 0.000 2.468 48 K HA 0.258 4.589 4.320 0.017 0.000 0.252 48 K C -2.274 174.323 176.600 -0.004 0.000 0.932 48 K CA -1.315 54.978 56.287 0.011 0.000 0.794 48 K CB 3.390 35.910 32.500 0.034 0.000 1.241 48 K HN 0.187 8.326 8.250 -0.006 0.107 0.428 49 Q N 5.089 124.882 119.800 -0.011 0.000 2.286 49 Q HA 0.033 4.481 4.340 -0.034 -0.129 0.257 49 Q C -0.643 175.285 176.000 -0.120 0.000 0.941 49 Q CA -0.023 55.755 55.803 -0.041 0.000 0.912 49 Q CB 0.946 29.679 28.738 -0.010 0.000 1.192 49 Q HN 0.285 8.559 8.270 0.007 0.000 0.410 50 L N 7.020 128.106 121.223 -0.229 0.000 2.367 50 L HA 0.005 3.868 4.340 -0.794 0.000 0.275 50 L C 0.040 176.834 176.870 -0.127 0.000 1.129 50 L CA -0.693 53.878 54.840 -0.449 0.000 0.839 50 L CB -0.919 40.832 42.059 -0.513 0.000 1.133 50 L HN -0.132 7.990 8.230 -0.179 0.000 0.453 51 E N 3.964 124.222 120.200 0.096 0.000 2.371 51 E HA -0.054 4.343 4.350 0.079 0.000 0.257 51 E C 0.855 177.528 176.600 0.121 0.000 1.134 51 E CA -0.197 56.288 56.400 0.142 0.000 0.919 51 E CB 0.977 30.792 29.700 0.191 0.000 1.025 51 E HN -0.181 8.378 8.360 0.332 0.000 0.438 52 D N 1.122 121.566 120.400 0.074 0.000 2.084 52 D HA -0.165 4.498 4.640 0.038 0.000 0.196 52 D C 1.089 177.424 176.300 0.058 0.000 0.985 52 D CA 3.082 57.112 54.000 0.050 0.000 0.826 52 D CB -0.059 40.761 40.800 0.033 0.000 0.978 52 D HN 0.264 8.672 8.370 0.063 0.000 0.456 53 G N -3.864 104.971 108.800 0.058 0.000 3.523 53 G HA2 0.080 4.059 3.960 0.031 0.000 0.270 53 G HA3 0.080 4.059 3.960 0.032 0.000 0.270 53 G C -0.977 173.946 174.900 0.040 0.000 1.134 53 G CA -0.403 44.721 45.100 0.040 0.000 0.825 53 G HN 0.169 8.498 8.290 0.065 0.000 0.534 54 R N -0.406 120.137 120.500 0.072 0.000 2.873 54 R HA 0.387 4.731 4.340 0.008 0.000 0.264 54 R C -1.336 175.006 176.300 0.070 0.000 1.026 54 R CA -2.286 53.846 56.100 0.053 0.000 1.002 54 R CB 2.853 33.171 30.300 0.030 0.000 1.174 54 R HN -0.793 7.421 8.270 0.101 0.117 0.488 55 T N -3.331 111.233 114.554 0.016 0.000 2.884 55 T HA 0.511 5.037 4.350 0.039 -0.153 0.277 55 T C 1.459 176.198 174.700 0.064 0.000 0.976 55 T CA -2.064 60.052 62.100 0.026 0.000 0.956 55 T CB 2.348 71.212 68.868 -0.007 0.000 1.113 55 T HN 0.066 8.575 8.240 -0.039 -0.292 0.554 56 L N -0.724 120.523 121.223 0.040 0.000 2.240 56 L HA -0.072 4.344 4.340 0.126 0.000 0.211 56 L C 2.006 178.889 176.870 0.021 0.000 1.106 56 L CA 2.651 57.517 54.840 0.044 0.000 0.793 56 L CB -0.147 41.896 42.059 -0.028 0.000 0.927 56 L HN 0.200 8.436 8.230 0.009 0.000 0.446 57 S N -0.665 115.028 115.700 -0.011 0.000 2.469 57 S HA -0.270 4.192 4.470 -0.014 0.000 0.238 57 S C 0.962 175.532 174.600 -0.050 0.000 0.998 57 S CA 2.975 61.161 58.200 -0.023 0.000 0.957 57 S CB -0.337 62.847 63.200 -0.027 0.000 0.764 57 S HN -0.390 7.911 8.310 -0.015 0.000 0.514 58 D N 0.397 120.729 120.400 -0.113 0.000 2.120 58 D HA -0.088 4.445 4.640 -0.179 0.000 0.202 58 D C 1.171 177.284 176.300 -0.311 0.000 0.972 58 D CA 2.935 56.789 54.000 -0.244 0.000 0.837 58 D CB 0.259 40.821 40.800 -0.397 0.000 0.989 58 D HN -0.525 7.640 8.370 -0.086 0.153 0.469 59 Y N -2.944 117.375 120.300 0.031 0.000 2.314 59 Y HA -0.134 4.478 4.550 0.104 0.000 0.293 59 Y C -0.060 175.915 175.900 0.125 0.000 1.129 59 Y CA 1.592 59.742 58.100 0.084 0.000 1.201 59 Y CB 0.795 39.298 38.460 0.071 0.000 0.999 59 Y HN -0.831 7.320 8.280 -0.215 0.000 0.541 60 N N -2.864 115.933 118.700 0.161 0.000 3.038 60 N HA -0.257 4.517 4.740 0.056 0.000 0.247 60 N C -1.615 173.960 175.510 0.107 0.000 1.106 60 N CA 0.664 53.785 53.050 0.119 0.000 0.672 60 N CB -1.180 37.381 38.487 0.123 0.000 1.022 60 N HN -0.393 7.900 8.380 0.088 0.140 0.565 61 I N -0.197 120.353 120.570 -0.032 0.000 2.359 61 I HA -0.019 3.964 4.170 -0.311 0.000 0.294 61 I C -1.142 174.896 176.117 -0.132 0.000 0.987 61 I CA -0.011 61.140 61.300 -0.247 0.000 1.225 61 I CB 0.900 38.657 38.000 -0.405 0.000 1.366 61 I HN 0.289 8.380 8.210 -0.007 0.115 0.466 62 Q N 4.504 124.234 119.800 -0.117 0.000 2.633 62 Q HA 0.371 4.666 4.340 -0.075 0.000 0.292 62 Q C -0.590 175.349 176.000 -0.101 0.000 1.089 62 Q CA -2.192 53.566 55.803 -0.076 0.000 0.811 62 Q CB 3.691 32.414 28.738 -0.025 0.000 1.472 62 Q HN -0.146 8.052 8.270 -0.120 0.000 0.464 63 K N 1.656 122.004 120.400 -0.086 0.000 2.491 63 K HA -0.425 3.976 4.320 -0.155 -0.174 0.279 63 K C 0.175 176.709 176.600 -0.110 0.000 1.026 63 K CA 1.866 58.086 56.287 -0.112 0.000 1.070 63 K CB -0.249 32.203 32.500 -0.080 0.000 0.887 63 K HN 0.255 8.466 8.250 -0.064 0.000 0.481 64 E N 0.920 120.989 120.200 -0.219 0.000 2.287 64 E HA -0.462 3.516 4.350 -0.620 0.000 0.229 64 E C -1.899 174.700 176.600 -0.001 0.000 1.194 64 E CA 1.184 57.458 56.400 -0.211 0.000 0.704 64 E CB -1.453 28.248 29.700 0.002 0.000 1.216 64 E HN 0.534 8.705 8.360 -0.316 0.000 0.381 65 S N -1.342 114.322 115.700 -0.060 0.000 2.537 65 S HA 0.283 4.829 4.470 0.126 0.000 0.301 65 S C -1.265 173.375 174.600 0.068 0.000 1.092 65 S CA -0.455 57.758 58.200 0.021 0.000 1.048 65 S CB 3.111 66.240 63.200 -0.118 0.000 1.053 65 S HN -0.584 7.612 8.310 -0.190 0.000 0.501 66 T N 6.500 121.135 114.554 0.135 0.000 2.743 66 T HA 0.457 5.097 4.350 0.149 -0.200 0.292 66 T C -0.813 173.819 174.700 -0.113 0.000 0.972 66 T CA 0.394 62.541 62.100 0.079 0.000 0.967 66 T CB 0.715 69.644 68.868 0.101 0.000 0.926 66 T HN 0.379 8.728 8.240 0.182 0.000 0.459 67 L N 6.829 127.956 121.223 -0.159 0.000 2.331 67 L HA 0.403 4.703 4.340 -0.289 -0.133 0.275 67 L C -1.393 175.336 176.870 -0.234 0.000 1.022 67 L CA -1.069 53.643 54.840 -0.215 0.000 0.812 67 L CB 3.274 45.263 42.059 -0.116 0.000 1.257 67 L HN 0.702 8.895 8.230 -0.062 0.000 0.435 68 H N 1.454 120.571 119.070 0.078 0.000 2.476 68 H HA 0.483 5.210 4.556 0.049 -0.141 0.328 68 H C -1.396 173.951 175.328 0.031 0.000 1.073 68 H CA -1.572 54.506 56.048 0.050 0.000 1.229 68 H CB 1.422 31.210 29.762 0.044 0.000 1.432 68 H HN 1.028 9.138 8.280 -0.099 0.110 0.477 69 L N 7.140 128.447 121.223 0.139 0.000 2.262 69 L HA 0.562 5.105 4.340 0.063 -0.165 0.288 69 L C -1.837 175.071 176.870 0.065 0.000 1.035 69 L CA -1.402 53.484 54.840 0.076 0.000 0.820 69 L CB 0.824 42.914 42.059 0.052 0.000 1.204 69 L HN 0.962 9.163 8.230 0.145 0.116 0.424 70 V N 3.791 123.735 119.914 0.051 0.000 3.158 70 V HA 0.542 4.678 4.120 0.028 0.000 0.311 70 V C -2.280 173.828 176.094 0.023 0.000 1.181 70 V CA -2.890 59.429 62.300 0.032 0.000 1.054 70 V CB 3.464 35.302 31.823 0.025 0.000 1.085 70 V HN 0.546 8.766 8.190 0.050 0.000 0.446 71 L N -2.180 119.053 121.223 0.015 0.000 2.335 71 L HA 0.738 5.234 4.340 0.013 -0.148 0.268 71 L C -0.174 176.702 176.870 0.010 0.000 1.016 71 L CA -2.158 52.689 54.840 0.012 0.000 0.805 71 L CB 2.036 44.100 42.059 0.009 0.000 1.311 71 L HN -0.131 8.107 8.230 0.013 0.000 0.456 72 R N 0.373 120.878 120.500 0.008 0.000 2.337 72 R HA 0.281 4.625 4.340 0.007 0.000 0.319 72 R C -0.970 175.334 176.300 0.006 0.000 0.954 72 R CA -0.809 55.295 56.100 0.007 0.000 0.840 72 R CB 0.891 31.195 30.300 0.007 0.000 1.164 72 R HN -0.043 8.232 8.270 0.008 0.000 0.472 73 L N 5.908 127.134 121.223 0.005 0.000 2.718 73 L HA 0.073 4.415 4.340 0.004 0.000 0.166 73 L C 0.350 177.223 176.870 0.004 0.000 1.893 73 L CA -0.226 54.617 54.840 0.004 0.000 2.845 73 L CB 0.430 42.491 42.059 0.003 0.000 2.993 73 L HN 0.309 8.542 8.230 0.005 0.000 0.684 74 R N -0.147 120.355 120.500 0.003 0.000 2.041 74 R HA 0.063 4.406 4.340 0.004 0.000 0.221 74 R C 0.862 177.164 176.300 0.003 0.000 1.196 74 R CA 0.493 56.595 56.100 0.003 0.000 0.969 74 R CB -0.241 30.061 30.300 0.003 0.000 0.858 74 R HN 0.215 8.487 8.270 0.003 0.000 0.444 75 G N -1.352 107.450 108.800 0.003 0.000 2.616 75 G HA2 0.143 4.104 3.960 0.003 0.000 0.268 75 G HA3 0.143 4.104 3.960 0.002 0.000 0.268 75 G C -0.536 174.365 174.900 0.003 0.000 1.213 75 G CA -0.749 44.352 45.100 0.003 0.000 0.926 75 G HN -0.315 7.976 8.290 0.002 0.000 0.523 76 G N 0.000 108.802 108.800 0.003 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 76 G CA 0.000 45.102 45.100 0.003 0.000 0.502 76 G HN 0.000 8.291 8.290 0.002 0.000 0.925