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 2jsc_1_A DATA FIRST_RESID 11 DATA SEQUENCE LARLGRALAD PTRCRILVAL LDGVCYPGQL AAHLGLTRSN VSNHLSCLRG DATA SEQUENCE CGLVVATYEG RQVRYALADS HLARALGELV QVVLAVDTDQ PCVAER 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 11 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 11 L C 0.000 176.870 176.870 -0.001 0.000 1.165 11 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 11 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 12 A N 0.142 122.962 122.820 -0.000 0.000 2.206 12 A HA 0.006 4.325 4.320 -0.001 0.000 0.211 12 A C 0.629 178.213 177.584 0.001 0.000 1.158 12 A CA 1.717 53.754 52.037 -0.000 0.000 0.761 12 A CB -0.800 18.201 19.000 0.000 0.000 0.801 12 A HN 0.094 8.244 8.150 0.000 0.000 0.473 13 R N -2.571 117.930 120.500 0.002 0.000 2.074 13 R HA -0.100 4.241 4.340 0.002 0.000 0.218 13 R C 1.594 177.895 176.300 0.002 0.000 1.137 13 R CA 0.963 57.065 56.100 0.002 0.000 0.998 13 R CB -0.765 29.538 30.300 0.003 0.000 0.895 13 R HN 0.111 8.321 8.270 0.002 0.060 0.442 14 L N 0.869 122.093 121.223 0.002 0.000 1.957 14 L HA -0.274 4.068 4.340 0.003 0.000 0.228 14 L C 1.817 178.686 176.870 -0.002 0.000 1.086 14 L CA 3.544 58.385 54.840 0.002 0.000 0.796 14 L CB -0.928 41.132 42.059 0.002 0.000 0.900 14 L HN -0.101 8.131 8.230 0.003 0.000 0.439 15 G N -5.745 103.053 108.800 -0.004 0.000 2.813 15 G HA2 -0.183 3.772 3.960 -0.008 0.000 0.209 15 G HA3 -0.183 3.772 3.960 -0.007 0.000 0.209 15 G C 1.245 176.141 174.900 -0.007 0.000 1.150 15 G CA 0.865 45.961 45.100 -0.007 0.000 0.785 15 G HN -0.095 8.193 8.290 -0.003 0.000 0.535 16 R N 1.966 122.463 120.500 -0.004 0.000 2.062 16 R HA -0.189 4.148 4.340 -0.005 0.000 0.229 16 R C 1.027 177.324 176.300 -0.005 0.000 1.128 16 R CA 1.942 58.039 56.100 -0.004 0.000 0.960 16 R CB -0.906 29.394 30.300 -0.001 0.000 0.855 16 R HN -0.802 7.418 8.270 -0.003 0.048 0.432 17 A N -2.699 120.118 122.820 -0.004 0.000 2.067 17 A HA -0.015 4.302 4.320 -0.005 0.000 0.217 17 A C 2.068 179.646 177.584 -0.011 0.000 1.156 17 A CA 1.870 53.904 52.037 -0.005 0.000 0.683 17 A CB 0.213 19.212 19.000 -0.001 0.000 0.808 17 A HN -0.228 7.921 8.150 -0.002 0.000 0.455 18 L N -2.041 119.176 121.223 -0.011 0.000 2.209 18 L HA -0.153 4.178 4.340 -0.015 0.000 0.207 18 L C 0.006 176.865 176.870 -0.019 0.000 1.094 18 L CA 1.016 55.847 54.840 -0.014 0.000 0.790 18 L CB 0.257 42.310 42.059 -0.010 0.000 0.932 18 L HN -0.150 7.995 8.230 -0.008 0.080 0.447 19 A N -0.897 121.913 122.820 -0.018 0.000 3.095 19 A HA 0.186 4.492 4.320 -0.024 0.000 0.301 19 A C -1.767 175.803 177.584 -0.024 0.000 1.432 19 A CA -0.912 51.113 52.037 -0.021 0.000 1.140 19 A CB -0.937 18.053 19.000 -0.016 0.000 1.174 19 A HN -0.641 7.394 8.150 -0.014 0.106 0.546 20 D N 2.928 123.308 120.400 -0.034 0.000 2.738 20 D HA 0.404 5.024 4.640 -0.035 0.000 0.237 20 D C -1.012 175.245 176.300 -0.072 0.000 1.123 20 D CA -2.918 51.055 54.000 -0.045 0.000 0.856 20 D CB 2.962 43.738 40.800 -0.041 0.000 1.552 20 D HN -0.836 7.460 8.370 -0.037 0.052 0.480 21 P HA -0.198 4.340 4.420 -0.064 -0.157 0.212 21 P C 1.447 178.665 177.300 -0.137 0.000 1.174 21 P CA 2.746 65.792 63.100 -0.090 0.000 0.934 21 P CB 0.746 32.398 31.700 -0.079 0.000 0.791 22 T N -3.277 111.123 114.554 -0.257 0.000 2.978 22 T HA -0.094 4.125 4.350 -0.218 0.000 0.262 22 T C 2.263 176.800 174.700 -0.272 0.000 1.063 22 T CA 2.775 64.657 62.100 -0.364 0.000 1.140 22 T CB -0.217 68.133 68.868 -0.864 0.000 0.886 22 T HN -0.426 7.708 8.240 -0.294 -0.070 0.470 23 R N 2.139 122.505 120.500 -0.222 0.000 2.075 23 R HA -0.305 3.987 4.340 -0.081 0.000 0.232 23 R C 1.731 177.994 176.300 -0.063 0.000 1.126 23 R CA 4.065 60.103 56.100 -0.102 0.000 0.963 23 R CB -0.344 29.922 30.300 -0.057 0.000 0.858 23 R HN -0.021 8.415 8.270 -0.241 -0.311 0.435 24 C N -1.167 118.095 119.300 -0.063 0.000 2.413 24 C HA -0.316 4.124 4.460 -0.034 0.000 0.276 24 C C 1.660 176.623 174.990 -0.045 0.000 1.248 24 C CA 3.906 62.897 59.018 -0.045 0.000 1.742 24 C CB -1.197 26.518 27.740 -0.042 0.000 2.017 24 C HN 0.366 8.552 8.230 -0.074 0.000 0.481 25 R N -0.590 119.876 120.500 -0.056 0.000 2.073 25 R HA -0.278 4.035 4.340 -0.044 0.000 0.234 25 R C 2.750 179.033 176.300 -0.029 0.000 1.134 25 R CA 2.893 58.966 56.100 -0.046 0.000 0.952 25 R CB -0.387 29.883 30.300 -0.049 0.000 0.850 25 R HN -0.783 7.444 8.270 -0.073 0.000 0.433 26 I N 0.277 120.836 120.570 -0.019 0.000 2.091 26 I HA -0.578 3.623 4.170 0.052 0.000 0.239 26 I C 1.839 177.965 176.117 0.015 0.000 1.061 26 I CA 4.236 65.549 61.300 0.021 0.000 1.317 26 I CB -0.335 37.683 38.000 0.030 0.000 1.031 26 I HN 0.321 8.392 8.210 -0.048 0.111 0.401 27 L N -1.898 119.324 121.223 -0.002 0.000 2.046 27 L HA -0.387 3.961 4.340 0.014 0.000 0.208 27 L C 2.689 179.552 176.870 -0.012 0.000 1.077 27 L CA 3.114 57.954 54.840 -0.000 0.000 0.747 27 L CB -0.484 41.572 42.059 -0.006 0.000 0.896 27 L HN 0.182 8.404 8.230 -0.012 0.000 0.432 28 V N -1.379 118.516 119.914 -0.031 0.000 2.548 28 V HA -0.424 3.672 4.120 -0.041 0.000 0.249 28 V C 0.562 176.600 176.094 -0.094 0.000 1.055 28 V CA 2.607 64.876 62.300 -0.052 0.000 1.065 28 V CB 0.172 31.963 31.823 -0.054 0.000 0.681 28 V HN -0.169 8.002 8.190 -0.031 0.000 0.462 29 A N -0.492 122.264 122.820 -0.108 0.000 2.067 29 A HA -0.132 3.922 4.320 -0.443 0.000 0.217 29 A C 1.623 179.167 177.584 -0.067 0.000 1.156 29 A CA 2.572 54.476 52.037 -0.223 0.000 0.683 29 A CB -0.474 18.447 19.000 -0.132 0.000 0.808 29 A HN -0.426 7.599 8.150 -0.062 0.087 0.455 30 L N -0.695 120.543 121.223 0.024 0.000 2.046 30 L HA -0.317 4.096 4.340 0.121 0.000 0.208 30 L C 2.156 179.050 176.870 0.040 0.000 1.077 30 L CA 3.156 58.038 54.840 0.070 0.000 0.747 30 L CB -0.166 41.934 42.059 0.067 0.000 0.896 30 L HN 0.099 8.338 8.230 0.015 0.000 0.432 31 L N -1.196 120.029 121.223 0.003 0.000 2.021 31 L HA -0.467 3.876 4.340 0.005 0.000 0.215 31 L C 1.115 177.981 176.870 -0.007 0.000 1.074 31 L CA 2.952 57.788 54.840 -0.006 0.000 0.760 31 L CB -0.093 41.952 42.059 -0.024 0.000 0.889 31 L HN -0.646 7.578 8.230 -0.010 0.000 0.433 32 D N -3.999 116.383 120.400 -0.030 0.000 2.325 32 D HA 0.072 4.713 4.640 0.002 0.000 0.225 32 D C -0.319 176.058 176.300 0.129 0.000 1.096 32 D CA 0.496 54.491 54.000 -0.009 0.000 0.844 32 D CB 0.155 40.894 40.800 -0.101 0.000 0.925 32 D HN -0.265 8.056 8.370 -0.081 0.000 0.513 33 G N -1.562 107.333 108.800 0.158 0.000 2.474 33 G HA2 0.308 4.375 3.960 0.178 0.000 0.182 33 G HA3 0.308 4.459 3.960 0.317 0.000 0.182 33 G C -0.758 174.157 174.900 0.025 0.000 1.702 33 G CA 0.419 45.636 45.100 0.194 0.000 0.708 33 G HN -0.350 7.778 8.290 0.084 0.212 0.753 34 V N -2.782 117.150 119.914 0.029 0.000 4.075 34 V HA -0.496 3.828 4.120 0.026 -0.188 0.218 34 V C -0.095 175.916 176.094 -0.137 0.000 0.527 34 V CA 0.884 63.173 62.300 -0.018 0.000 0.911 34 V CB -1.926 29.891 31.823 -0.009 0.000 0.963 34 V HN 0.130 8.263 8.190 0.077 0.103 1.147 35 C N -1.181 117.986 119.300 -0.221 0.000 5.277 35 C HA -0.106 3.970 4.460 -0.640 0.000 0.288 35 C C -0.123 174.506 174.990 -0.602 0.000 1.336 35 C CA 0.952 59.638 59.018 -0.553 0.000 1.801 35 C CB -0.237 27.168 27.740 -0.557 0.000 2.096 35 C HN 0.059 8.153 8.230 -0.135 0.056 0.493 36 Y N -4.178 116.051 120.300 -0.118 0.000 2.609 36 Y HA 0.419 4.997 4.550 -0.246 -0.176 0.342 36 Y C -1.663 174.120 175.900 -0.195 0.000 1.058 36 Y CA -3.950 54.043 58.100 -0.179 0.000 1.055 36 Y CB 0.565 38.946 38.460 -0.132 0.000 1.292 36 Y HN -0.536 7.642 8.280 -0.170 0.000 0.476 37 P HA -0.089 4.315 4.420 -0.027 0.000 0.260 37 P C 0.084 177.443 177.300 0.099 0.000 1.185 37 P CA 0.891 63.949 63.100 -0.069 0.000 0.763 37 P CB -0.044 31.600 31.700 -0.093 0.000 0.776 38 G N 4.941 113.846 108.800 0.175 0.000 2.184 38 G HA2 -0.324 3.718 3.960 0.137 0.000 0.264 38 G HA3 -0.324 3.694 3.960 0.096 0.000 0.264 38 G C 1.379 176.327 174.900 0.080 0.000 0.975 38 G CA 0.633 45.807 45.100 0.122 0.000 0.642 38 G HN 0.464 8.924 8.290 0.283 0.000 0.536 39 Q N 1.902 121.742 119.800 0.067 0.000 2.170 39 Q HA -0.279 4.051 4.340 -0.017 0.000 0.203 39 Q C 1.200 177.173 176.000 -0.045 0.000 0.976 39 Q CA 2.616 58.412 55.803 -0.010 0.000 0.858 39 Q CB -0.687 28.017 28.738 -0.056 0.000 0.907 39 Q HN 0.022 8.180 8.270 0.090 0.165 0.433 40 L N -0.390 120.873 121.223 0.066 0.000 2.263 40 L HA -0.320 4.160 4.340 0.234 0.000 0.216 40 L C 1.539 178.479 176.870 0.117 0.000 1.111 40 L CA 2.276 57.204 54.840 0.146 0.000 0.773 40 L CB -1.135 41.032 42.059 0.179 0.000 0.906 40 L HN 0.299 8.582 8.230 0.109 0.012 0.439 41 A N -0.806 122.059 122.820 0.075 0.000 1.972 41 A HA -0.217 4.307 4.320 0.080 -0.156 0.219 41 A C 1.799 179.412 177.584 0.049 0.000 1.169 41 A CA 2.605 54.680 52.037 0.064 0.000 0.635 41 A CB -0.612 18.418 19.000 0.049 0.000 0.810 41 A HN -0.216 7.769 8.150 0.059 0.200 0.446 42 A N -2.007 120.819 122.820 0.011 0.000 1.872 42 A HA -0.228 4.103 4.320 0.017 0.000 0.214 42 A C 1.633 179.262 177.584 0.076 0.000 1.187 42 A CA 2.463 54.500 52.037 0.000 0.000 0.614 42 A CB -0.620 18.333 19.000 -0.078 0.000 0.826 42 A HN -0.333 7.682 8.150 -0.023 0.122 0.442 43 H N -3.098 115.986 119.070 0.023 0.000 2.421 43 H HA -0.159 4.404 4.556 0.012 0.000 0.298 43 H C 1.671 177.010 175.328 0.017 0.000 1.087 43 H CA 2.318 58.377 56.048 0.018 0.000 1.330 43 H CB 0.191 29.964 29.762 0.019 0.000 1.388 43 H HN -0.504 7.798 8.280 0.035 0.000 0.526 44 L N -5.696 115.618 121.223 0.152 0.000 2.515 44 L HA 0.166 4.544 4.340 0.064 0.000 0.223 44 L C 0.770 177.678 176.870 0.064 0.000 1.079 44 L CA 0.085 54.977 54.840 0.086 0.000 0.857 44 L CB 0.893 43.002 42.059 0.083 0.000 1.050 44 L HN -0.326 7.979 8.230 0.163 0.022 0.476 45 G N -1.261 107.577 108.800 0.064 0.000 2.168 45 G HA2 -0.351 3.635 3.960 0.043 0.000 0.263 45 G HA3 -0.351 3.634 3.960 0.041 0.000 0.263 45 G C -0.521 174.408 174.900 0.047 0.000 0.977 45 G CA 0.702 45.831 45.100 0.047 0.000 0.659 45 G HN -0.495 7.840 8.290 0.076 0.000 0.533 46 L N -0.814 120.445 121.223 0.059 0.000 2.334 46 L HA 0.300 4.673 4.340 0.054 0.000 0.272 46 L C -0.091 176.818 176.870 0.065 0.000 1.020 46 L CA -1.993 52.887 54.840 0.065 0.000 0.812 46 L CB 2.063 44.174 42.059 0.087 0.000 1.264 46 L HN -0.784 7.430 8.230 0.068 0.058 0.439 47 T N -2.206 112.381 114.554 0.055 0.000 2.932 47 T HA -0.056 4.317 4.350 0.038 0.000 0.312 47 T C 1.159 175.887 174.700 0.047 0.000 1.071 47 T CA -0.533 61.592 62.100 0.042 0.000 1.128 47 T CB 1.491 70.376 68.868 0.029 0.000 0.984 47 T HN 0.183 8.455 8.240 0.053 0.000 0.549 48 R N 4.328 124.854 120.500 0.043 0.000 2.127 48 R HA -0.378 4.003 4.340 0.068 0.000 0.238 48 R C 1.840 178.165 176.300 0.040 0.000 1.134 48 R CA 3.307 59.438 56.100 0.051 0.000 0.975 48 R CB -0.595 29.734 30.300 0.048 0.000 0.865 48 R HN 0.686 8.978 8.270 0.036 0.000 0.447 49 S N 1.146 116.858 115.700 0.019 0.000 2.348 49 S HA -0.334 4.135 4.470 -0.002 0.000 0.221 49 S C 2.009 176.583 174.600 -0.045 0.000 1.033 49 S CA 3.166 61.362 58.200 -0.006 0.000 1.010 49 S CB -0.510 62.685 63.200 -0.009 0.000 0.891 49 S HN 0.034 8.340 8.310 0.019 0.016 0.442 50 N N 1.786 120.466 118.700 -0.034 0.000 2.043 50 N HA -0.283 4.375 4.740 -0.138 0.000 0.193 50 N C 2.118 177.548 175.510 -0.133 0.000 1.037 50 N CA 2.917 55.924 53.050 -0.071 0.000 0.851 50 N CB -0.132 38.371 38.487 0.027 0.000 1.027 50 N HN -0.673 7.706 8.380 -0.003 0.000 0.422 51 V N -1.387 118.567 119.914 0.066 0.000 2.332 51 V HA -0.380 4.055 4.120 0.526 0.000 0.248 51 V C 2.892 179.045 176.094 0.098 0.000 1.055 51 V CA 3.557 65.984 62.300 0.212 0.000 1.038 51 V CB -0.133 31.795 31.823 0.176 0.000 0.651 51 V HN 0.435 8.671 8.190 0.077 0.000 0.450 52 S N -0.121 115.582 115.700 0.005 0.000 2.428 52 S HA -0.303 4.175 4.470 0.014 0.000 0.230 52 S C 1.474 176.011 174.600 -0.105 0.000 1.014 52 S CA 3.578 61.769 58.200 -0.014 0.000 0.957 52 S CB -0.362 62.857 63.200 0.032 0.000 0.784 52 S HN -0.429 7.801 8.310 0.006 0.084 0.499 53 N N 1.747 120.313 118.700 -0.223 0.000 2.060 53 N HA -0.322 4.324 4.740 -0.157 0.000 0.195 53 N C 2.176 177.548 175.510 -0.229 0.000 1.028 53 N CA 2.854 55.743 53.050 -0.269 0.000 0.861 53 N CB -0.090 38.167 38.487 -0.384 0.000 1.029 53 N HN -0.226 8.009 8.380 -0.241 0.000 0.428 54 H N -1.529 117.530 119.070 -0.018 0.000 2.457 54 H HA -0.188 4.355 4.556 -0.021 0.000 0.294 54 H C 2.009 177.308 175.328 -0.048 0.000 1.064 54 H CA 2.667 58.700 56.048 -0.025 0.000 1.330 54 H CB -0.266 29.487 29.762 -0.015 0.000 1.395 54 H HN -0.485 7.257 8.280 -0.897 0.000 0.541 55 L N -1.426 119.803 121.223 0.009 0.000 2.141 55 L HA -0.323 3.972 4.340 -0.075 0.000 0.209 55 L C 1.387 178.197 176.870 -0.100 0.000 1.094 55 L CA 2.448 57.231 54.840 -0.094 0.000 0.763 55 L CB -0.545 41.367 42.059 -0.245 0.000 0.908 55 L HN -0.221 7.832 8.230 -0.019 0.165 0.437 56 S N -2.478 113.176 115.700 -0.075 0.000 2.537 56 S HA -0.270 4.162 4.470 -0.064 0.000 0.240 56 S C 0.393 174.974 174.600 -0.031 0.000 0.981 56 S CA 2.471 60.638 58.200 -0.055 0.000 0.948 56 S CB -0.281 62.891 63.200 -0.047 0.000 0.759 56 S HN -0.375 7.771 8.310 -0.073 0.120 0.531 57 C N 0.276 119.566 119.300 -0.016 0.000 2.520 57 C HA 0.025 4.481 4.460 -0.006 0.000 0.291 57 C C 1.001 175.984 174.990 -0.011 0.000 1.364 57 C CA 0.905 59.920 59.018 -0.004 0.000 1.781 57 C CB -0.208 27.542 27.740 0.017 0.000 2.171 57 C HN -0.560 7.480 8.230 -0.010 0.183 0.516 58 L N 1.483 122.696 121.223 -0.016 0.000 2.079 58 L HA -0.421 3.914 4.340 -0.008 0.000 0.210 58 L C 1.541 178.393 176.870 -0.030 0.000 1.081 58 L CA 3.278 58.106 54.840 -0.020 0.000 0.752 58 L CB -0.049 41.995 42.059 -0.025 0.000 0.896 58 L HN -0.289 7.877 8.230 -0.009 0.058 0.433 59 R N -3.167 117.302 120.500 -0.050 0.000 2.075 59 R HA -0.202 4.340 4.340 -0.033 -0.222 0.232 59 R C 2.724 179.014 176.300 -0.017 0.000 1.126 59 R CA 3.026 59.102 56.100 -0.041 0.000 0.963 59 R CB -0.272 29.991 30.300 -0.061 0.000 0.858 59 R HN -0.293 7.918 8.270 -0.067 0.019 0.435 60 G N -1.653 107.138 108.800 -0.015 0.000 2.403 60 G HA2 -0.181 3.778 3.960 -0.003 0.000 0.216 60 G HA3 -0.181 3.776 3.960 -0.006 0.000 0.216 60 G C 1.036 175.935 174.900 -0.001 0.000 1.154 60 G CA 1.153 46.249 45.100 -0.006 0.000 0.784 60 G HN -0.594 7.583 8.290 -0.021 0.100 0.538 61 C N 0.347 119.646 119.300 -0.002 0.000 2.485 61 C HA 0.032 4.494 4.460 0.003 0.000 0.283 61 C C 0.481 175.474 174.990 0.005 0.000 1.478 61 C CA 0.638 59.657 59.018 0.002 0.000 1.741 61 C CB -1.877 25.863 27.740 0.001 0.000 1.675 61 C HN -0.172 8.054 8.230 -0.006 0.000 0.573 62 G N -0.442 108.361 108.800 0.005 0.000 2.179 62 G HA2 -0.391 3.648 3.960 0.011 0.000 0.260 62 G HA3 -0.391 3.578 3.960 0.015 0.000 0.260 62 G C 0.124 175.033 174.900 0.015 0.000 0.977 62 G CA 1.246 46.353 45.100 0.011 0.000 0.641 62 G HN -0.336 7.734 8.290 0.001 0.220 0.533 63 L N -1.606 119.623 121.223 0.010 0.000 2.291 63 L HA -0.104 4.249 4.340 0.021 0.000 0.214 63 L C -0.309 176.571 176.870 0.016 0.000 1.120 63 L CA 0.861 55.709 54.840 0.014 0.000 0.799 63 L CB 0.117 42.180 42.059 0.007 0.000 0.925 63 L HN -0.579 7.570 8.230 0.005 0.084 0.446 64 V N -8.715 111.203 119.914 0.008 0.000 2.789 64 V HA 0.867 5.165 4.120 0.033 -0.159 0.311 64 V C -1.370 174.738 176.094 0.023 0.000 1.073 64 V CA -2.599 59.710 62.300 0.014 0.000 0.921 64 V CB 3.440 35.254 31.823 -0.015 0.000 1.009 64 V HN -0.808 7.336 8.190 -0.000 0.046 0.426 65 V N 4.059 124.008 119.914 0.059 0.000 2.656 65 V HA 0.356 4.514 4.120 0.064 0.000 0.307 65 V C -1.591 174.596 176.094 0.155 0.000 1.051 65 V CA -1.605 60.743 62.300 0.080 0.000 0.893 65 V CB 3.983 35.843 31.823 0.062 0.000 0.999 65 V HN 1.027 9.259 8.190 0.071 0.000 0.426 66 A N 6.181 129.117 122.820 0.194 0.000 2.309 66 A HA 0.851 5.602 4.320 0.383 -0.201 0.298 66 A C -0.281 177.405 177.584 0.170 0.000 1.165 66 A CA -0.909 51.300 52.037 0.286 0.000 0.821 66 A CB 1.007 20.226 19.000 0.366 0.000 1.102 66 A HN 0.243 8.477 8.150 0.139 0.000 0.500 67 T N 2.548 117.189 114.554 0.144 0.000 2.858 67 T HA 0.266 4.692 4.350 0.126 0.000 0.285 67 T C -1.991 172.805 174.700 0.160 0.000 1.052 67 T CA -1.145 61.029 62.100 0.123 0.000 1.009 67 T CB 2.273 71.190 68.868 0.082 0.000 1.241 67 T HN 0.225 8.548 8.240 0.138 0.000 0.542 68 Y N 1.575 121.890 120.300 0.027 0.000 2.468 68 Y HA 0.412 5.116 4.550 0.027 -0.138 0.342 68 Y C -1.264 174.655 175.900 0.032 0.000 1.021 68 Y CA -1.236 56.880 58.100 0.026 0.000 1.079 68 Y CB 3.438 41.910 38.460 0.020 0.000 1.226 68 Y HN 0.098 8.505 8.280 0.211 0.000 0.460 69 E N 4.667 124.515 120.200 -0.586 0.000 2.762 69 E HA 0.282 4.521 4.350 -0.186 0.000 0.193 69 E C -0.343 175.968 176.600 -0.482 0.000 0.700 69 E CA -1.621 54.559 56.400 -0.367 0.000 1.196 69 E CB 0.669 30.251 29.700 -0.197 0.000 1.804 69 E HN 0.814 8.583 8.360 -0.985 0.000 0.381 70 G N -1.169 107.493 108.800 -0.230 0.000 2.534 70 G HA2 -0.131 3.794 3.960 -0.059 0.000 0.217 70 G HA3 -0.131 3.794 3.960 -0.058 0.000 0.217 70 G C 0.467 175.297 174.900 -0.116 0.000 1.128 70 G CA 0.803 45.832 45.100 -0.118 0.000 0.784 70 G HN 0.497 8.695 8.290 -0.153 0.000 0.542 71 R N -4.604 115.765 120.500 -0.219 0.000 2.636 71 R HA 0.323 4.673 4.340 0.015 0.000 0.259 71 R C -0.591 175.598 176.300 -0.186 0.000 0.970 71 R CA -0.604 55.428 56.100 -0.113 0.000 1.107 71 R CB 2.184 32.454 30.300 -0.050 0.000 1.687 71 R HN -0.022 8.447 8.270 -0.258 -0.354 0.527 72 Q N -1.366 118.212 119.800 -0.370 0.000 2.831 72 Q HA 0.242 4.588 4.340 0.009 0.000 0.322 72 Q C -2.095 173.787 176.000 -0.196 0.000 0.923 72 Q CA -1.040 54.627 55.803 -0.226 0.000 0.767 72 Q CB 4.248 32.691 28.738 -0.493 0.000 1.469 72 Q HN 0.064 8.486 8.270 -0.356 -0.366 0.496 73 V N -1.894 118.038 119.914 0.030 0.000 2.732 73 V HA 0.499 4.818 4.120 0.114 -0.131 0.297 73 V C -0.952 175.111 176.094 -0.051 0.000 1.060 73 V CA -0.842 61.487 62.300 0.050 0.000 1.038 73 V CB 0.969 32.826 31.823 0.056 0.000 1.003 73 V HN 0.084 8.271 8.190 -0.006 0.000 0.481 74 R N 2.031 122.468 120.500 -0.105 0.000 2.930 74 R HA 0.444 4.752 4.340 -0.219 -0.099 0.257 74 R C -2.061 174.120 176.300 -0.198 0.000 1.107 74 R CA -2.013 53.982 56.100 -0.175 0.000 0.999 74 R CB 3.846 34.094 30.300 -0.087 0.000 1.209 74 R HN 0.513 8.653 8.270 -0.031 0.111 0.486 75 Y N -1.593 118.737 120.300 0.049 0.000 2.361 75 Y HA 0.547 5.272 4.550 0.045 -0.148 0.337 75 Y C -1.460 174.457 175.900 0.028 0.000 0.965 75 Y CA -1.962 56.164 58.100 0.043 0.000 1.091 75 Y CB 2.404 40.895 38.460 0.051 0.000 1.182 75 Y HN 0.266 8.532 8.280 -0.023 0.000 0.450 76 A N 0.521 123.451 122.820 0.184 0.000 2.413 76 A HA 0.570 4.944 4.320 0.090 0.000 0.307 76 A C -2.185 175.447 177.584 0.079 0.000 1.087 76 A CA -2.723 49.375 52.037 0.101 0.000 0.750 76 A CB 3.730 22.770 19.000 0.067 0.000 1.296 76 A HN 0.840 9.111 8.150 0.201 0.000 0.423 77 L N -0.343 120.914 121.223 0.056 0.000 2.499 77 L HA -0.058 4.470 4.340 0.040 -0.163 0.281 77 L C 1.749 178.642 176.870 0.039 0.000 1.234 77 L CA 0.653 55.519 54.840 0.043 0.000 0.839 77 L CB 0.407 42.487 42.059 0.035 0.000 1.104 77 L HN 0.223 8.483 8.230 0.050 0.000 0.500 78 A N 2.212 125.054 122.820 0.037 0.000 1.927 78 A HA -0.353 3.986 4.320 0.030 0.000 0.220 78 A C -0.341 177.254 177.584 0.019 0.000 1.185 78 A CA 2.270 54.326 52.037 0.032 0.000 0.639 78 A CB 0.372 19.394 19.000 0.037 0.000 0.820 78 A HN 0.350 8.440 8.150 0.036 0.082 0.451 79 D N -9.114 111.300 120.400 0.024 0.000 2.755 79 D HA 0.075 4.706 4.640 -0.015 0.000 0.277 79 D C -0.528 175.794 176.300 0.036 0.000 1.261 79 D CA -0.805 53.193 54.000 -0.005 0.000 0.759 79 D CB 0.905 41.651 40.800 -0.091 0.000 1.279 79 D HN -0.866 7.504 8.370 0.042 0.025 0.420 80 S N 1.108 116.819 115.700 0.018 0.000 2.409 80 S HA -0.437 4.058 4.470 0.042 0.000 0.237 80 S C 1.672 176.356 174.600 0.140 0.000 1.060 80 S CA 3.444 61.676 58.200 0.054 0.000 1.052 80 S CB -0.259 62.959 63.200 0.030 0.000 0.871 80 S HN 0.500 8.795 8.310 -0.025 0.000 0.465 81 H N 1.249 120.321 119.070 0.003 0.000 2.255 81 H HA -0.357 4.199 4.556 0.000 0.000 0.290 81 H C 2.184 177.512 175.328 -0.000 0.000 1.087 81 H CA 2.651 58.700 56.048 0.001 0.000 1.213 81 H CB -0.434 29.329 29.762 0.003 0.000 1.349 81 H HN -0.213 8.531 8.280 0.177 -0.357 0.487 82 L N -2.815 118.484 121.223 0.127 0.000 2.179 82 L HA -0.192 4.168 4.340 0.033 0.000 0.208 82 L C 2.104 178.996 176.870 0.037 0.000 1.096 82 L CA 2.128 57.002 54.840 0.056 0.000 0.779 82 L CB -0.721 41.367 42.059 0.047 0.000 0.922 82 L HN -0.342 7.979 8.230 0.152 0.000 0.443 83 A N -0.957 121.889 122.820 0.043 0.000 1.972 83 A HA -0.360 3.970 4.320 0.016 0.000 0.219 83 A C 1.489 179.085 177.584 0.020 0.000 1.169 83 A CA 2.952 55.005 52.037 0.026 0.000 0.635 83 A CB -0.635 18.381 19.000 0.027 0.000 0.810 83 A HN -0.338 7.847 8.150 0.059 0.000 0.446 84 R N -1.490 119.028 120.500 0.030 0.000 2.052 84 R HA -0.218 4.130 4.340 0.013 0.000 0.226 84 R C 2.042 178.343 176.300 0.002 0.000 1.145 84 R CA 1.562 57.673 56.100 0.018 0.000 0.952 84 R CB -0.494 29.824 30.300 0.031 0.000 0.847 84 R HN 0.152 8.443 8.270 0.050 0.010 0.431 85 A N -0.868 121.949 122.820 -0.005 0.000 1.972 85 A HA -0.194 4.231 4.320 -0.020 -0.117 0.219 85 A C 2.673 180.249 177.584 -0.013 0.000 1.169 85 A CA 2.771 54.797 52.037 -0.017 0.000 0.635 85 A CB -0.717 18.264 19.000 -0.032 0.000 0.810 85 A HN -0.559 7.591 8.150 -0.001 0.000 0.446 86 L N -2.754 118.464 121.223 -0.008 0.000 2.027 86 L HA -0.335 3.997 4.340 -0.014 0.000 0.206 86 L C 1.541 178.403 176.870 -0.013 0.000 1.074 86 L CA 1.965 56.799 54.840 -0.011 0.000 0.745 86 L CB 0.053 42.107 42.059 -0.008 0.000 0.898 86 L HN 0.222 8.452 8.230 -0.001 0.000 0.433 87 G N -4.427 104.367 108.800 -0.009 0.000 2.598 87 G HA2 -0.256 3.695 3.960 -0.015 0.000 0.215 87 G HA3 -0.256 3.808 3.960 -0.007 -0.109 0.215 87 G C 2.076 176.970 174.900 -0.010 0.000 1.131 87 G CA 1.386 46.479 45.100 -0.011 0.000 0.785 87 G HN -0.472 7.753 8.290 -0.004 0.062 0.539 88 E N 0.959 121.153 120.200 -0.010 0.000 2.072 88 E HA -0.180 4.164 4.350 -0.009 0.000 0.190 88 E C 0.422 177.014 176.600 -0.013 0.000 0.982 88 E CA 0.372 56.765 56.400 -0.011 0.000 0.803 88 E CB 0.217 29.910 29.700 -0.012 0.000 0.755 88 E HN -0.219 8.108 8.360 -0.010 0.027 0.453 89 L N -1.752 119.463 121.223 -0.014 0.000 1.837 89 L HA -0.213 4.235 4.340 -0.017 -0.118 0.568 89 L C 1.489 178.350 176.870 -0.015 0.000 0.999 89 L CA -0.289 54.542 54.840 -0.015 0.000 1.225 89 L CB -0.155 41.895 42.059 -0.015 0.000 2.014 89 L HN -0.561 7.635 8.230 -0.014 0.025 1.049 90 V N 2.843 122.747 119.914 -0.016 0.000 3.133 90 V HA -0.412 3.698 4.120 -0.016 0.000 0.273 90 V C 0.928 177.013 176.094 -0.014 0.000 1.195 90 V CA 2.174 64.464 62.300 -0.016 0.000 1.194 90 V CB -0.469 31.344 31.823 -0.016 0.000 0.816 90 V HN 0.810 8.990 8.190 -0.017 0.000 0.548 91 Q N -4.818 114.974 119.800 -0.014 0.000 2.608 91 Q HA -0.386 3.947 4.340 -0.012 0.000 0.154 91 Q C 0.809 176.802 176.000 -0.012 0.000 1.090 91 Q CA 2.036 57.832 55.803 -0.012 0.000 1.183 91 Q CB -1.700 27.032 28.738 -0.012 0.000 1.087 91 Q HN 0.381 8.482 8.270 -0.014 0.161 1.015 92 V N 2.171 122.078 119.914 -0.012 0.000 3.224 92 V HA -0.314 3.799 4.120 -0.010 0.000 0.295 92 V C -0.897 175.190 176.094 -0.012 0.000 1.187 92 V CA 0.644 62.937 62.300 -0.012 0.000 1.301 92 V CB -1.174 30.642 31.823 -0.012 0.000 1.018 92 V HN -0.156 7.911 8.190 -0.013 0.115 0.432 93 V N -3.628 116.279 119.914 -0.011 0.000 2.612 93 V HA -0.342 3.771 4.120 -0.011 0.000 0.144 93 V C -0.786 175.301 176.094 -0.013 0.000 0.487 93 V CA 0.748 63.041 62.300 -0.011 0.000 1.265 93 V CB -1.039 30.778 31.823 -0.010 0.000 1.456 93 V HN 0.140 8.177 8.190 -0.011 0.146 1.046 94 L N -3.629 117.585 121.223 -0.014 0.000 1.990 94 L HA -0.287 4.042 4.340 -0.018 0.000 0.618 94 L C -1.770 175.089 176.870 -0.017 0.000 1.001 94 L CA -0.186 54.644 54.840 -0.017 0.000 1.310 94 L CB 0.255 42.303 42.059 -0.018 0.000 2.076 94 L HN -0.661 7.445 8.230 -0.014 0.115 1.017 95 A N 4.373 127.183 122.820 -0.018 0.000 2.545 95 A HA -0.108 4.202 4.320 -0.016 0.000 0.253 95 A C -0.957 176.614 177.584 -0.021 0.000 1.074 95 A CA 0.696 52.722 52.037 -0.018 0.000 0.760 95 A CB 0.014 19.003 19.000 -0.019 0.000 1.005 95 A HN 0.123 8.262 8.150 -0.019 0.000 0.506 96 V N 4.668 124.571 119.914 -0.019 0.000 3.001 96 V HA 0.208 4.313 4.120 -0.025 0.000 0.314 96 V C -0.413 175.670 176.094 -0.018 0.000 1.099 96 V CA -1.865 60.423 62.300 -0.020 0.000 0.989 96 V CB 2.977 34.789 31.823 -0.017 0.000 1.040 96 V HN -0.253 7.927 8.190 -0.016 0.000 0.434 97 D N 5.426 125.815 120.400 -0.019 0.000 2.520 97 D HA -0.066 4.566 4.640 -0.014 0.000 0.243 97 D C -0.912 175.381 176.300 -0.011 0.000 1.160 97 D CA 1.921 55.912 54.000 -0.015 0.000 0.877 97 D CB 0.164 40.955 40.800 -0.015 0.000 1.150 97 D HN 0.276 8.633 8.370 -0.022 0.000 0.494 98 T N 2.306 116.855 114.554 -0.009 0.000 2.932 98 T HA 0.008 4.354 4.350 -0.007 0.000 0.318 98 T C -0.898 173.798 174.700 -0.006 0.000 1.265 98 T CA -0.988 61.108 62.100 -0.007 0.000 1.036 98 T CB 1.797 70.660 68.868 -0.008 0.000 1.209 98 T HN -0.456 7.778 8.240 -0.009 0.000 0.484 99 D N 3.692 124.090 120.400 -0.005 0.000 2.713 99 D HA 0.122 4.760 4.640 -0.004 0.000 0.229 99 D C -1.133 175.165 176.300 -0.004 0.000 1.136 99 D CA -0.157 53.841 54.000 -0.004 0.000 1.010 99 D CB -0.635 40.163 40.800 -0.003 0.000 1.084 99 D HN 0.174 8.541 8.370 -0.005 0.000 0.495 100 Q N 1.037 120.834 119.800 -0.004 0.000 2.353 100 Q HA 0.375 4.713 4.340 -0.004 0.000 0.268 100 Q C -1.636 174.362 176.000 -0.004 0.000 1.045 100 Q CA -2.356 53.444 55.803 -0.004 0.000 0.811 100 Q CB 1.791 30.526 28.738 -0.005 0.000 1.305 100 Q HN -0.536 7.683 8.270 -0.005 0.048 0.447 101 P HA 0.188 4.606 4.420 -0.003 0.000 0.317 101 P C -1.128 176.170 177.300 -0.003 0.000 1.307 101 P CA -0.558 62.540 63.100 -0.003 0.000 0.749 101 P CB 0.793 32.492 31.700 -0.003 0.000 1.377 102 C N -2.629 116.669 119.300 -0.003 0.000 3.119 102 C HA 0.572 5.030 4.460 -0.003 0.000 0.359 102 C C -1.837 173.152 174.990 -0.003 0.000 1.486 102 C CA -0.327 58.689 59.018 -0.003 0.000 1.556 102 C CB 0.764 28.503 27.740 -0.003 0.000 2.063 102 C HN 0.434 8.662 8.230 -0.002 0.000 0.454 103 V N -0.586 119.326 119.914 -0.003 0.000 3.511 103 V HA -0.248 3.871 4.120 -0.002 0.000 0.502 103 V C -1.292 174.800 176.094 -0.002 0.000 0.682 103 V CA 0.350 62.649 62.300 -0.002 0.000 2.051 103 V CB -0.024 31.798 31.823 -0.002 0.000 2.482 103 V HN 0.426 8.614 8.190 -0.003 0.000 0.508 104 A N 6.223 129.042 122.820 -0.002 0.000 2.445 104 A HA -0.067 4.251 4.320 -0.003 0.000 0.242 104 A C -0.145 177.438 177.584 -0.002 0.000 1.075 104 A CA 0.491 52.526 52.037 -0.002 0.000 0.777 104 A CB 0.389 19.387 19.000 -0.002 0.000 1.013 104 A HN 0.115 8.264 8.150 -0.002 0.000 0.493 105 E N -2.627 117.572 120.200 -0.002 0.000 3.065 105 E HA -0.398 3.950 4.350 -0.002 0.000 0.277 105 E C -0.756 175.843 176.600 -0.002 0.000 1.008 105 E CA 1.714 58.113 56.400 -0.002 0.000 0.864 105 E CB -1.351 28.348 29.700 -0.002 0.000 1.439 105 E HN 0.467 8.826 8.360 -0.002 0.000 0.445 106 R N 0.000 120.499 120.500 -0.002 0.000 2.786 106 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 106 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 106 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 106 R HN 0.000 8.229 8.270 -0.002 0.040 0.535