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 2kic_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVTPVNMSRE TALRIALAAR ALPGTTVGQL LEILHQRIEG PLTEESLQGV DATA SEQUENCE SVTDLKIGLA GSEEDVDMLD TPMSALKDAV RILWGEAEVD SLPQPV 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 -0.001 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 V N -1.323 118.590 119.914 -0.001 0.000 3.991 2 V HA 0.091 4.211 4.120 -0.000 0.000 0.287 2 V C -1.333 174.761 176.094 -0.000 0.000 1.744 2 V CA 0.914 63.214 62.300 -0.000 0.000 1.275 2 V CB 0.851 32.674 31.823 -0.000 0.000 0.997 2 V HN 0.374 8.564 8.190 -0.001 0.000 0.373 3 T N 3.055 117.609 114.554 -0.001 0.000 3.318 3 T HA -0.127 4.223 4.350 -0.001 0.000 0.428 3 T C -1.825 172.875 174.700 -0.001 0.000 0.768 3 T CA 0.462 62.562 62.100 -0.001 0.000 2.218 3 T CB -0.839 68.029 68.868 -0.000 0.000 1.689 3 T HN -0.310 7.930 8.240 -0.001 0.000 0.671 4 P HA 0.138 4.557 4.420 -0.001 0.000 0.282 4 P C -0.741 176.558 177.300 -0.002 0.000 1.274 4 P CA -0.522 62.577 63.100 -0.001 0.000 0.770 4 P CB 0.730 32.429 31.700 -0.002 0.000 0.867 5 V N 4.202 124.115 119.914 -0.001 0.000 2.649 5 V HA -0.106 4.013 4.120 -0.001 0.000 0.248 5 V C -0.912 175.181 176.094 -0.003 0.000 1.054 5 V CA 0.892 63.191 62.300 -0.001 0.000 1.073 5 V CB 0.936 32.759 31.823 0.001 0.000 0.699 5 V HN 0.459 8.649 8.190 -0.000 0.000 0.463 6 N N -3.525 115.174 118.700 -0.002 0.000 2.610 6 N HA 0.250 4.987 4.740 -0.006 0.000 0.264 6 N C -0.678 174.830 175.510 -0.003 0.000 1.348 6 N CA -0.697 52.350 53.050 -0.004 0.000 0.819 6 N CB 1.654 40.140 38.487 -0.003 0.000 1.521 6 N HN -0.699 7.680 8.380 -0.001 0.000 0.497 7 M N -2.951 116.647 119.600 -0.005 0.000 2.236 7 M HA -0.021 4.457 4.480 -0.004 0.000 0.266 7 M C 0.117 176.415 176.300 -0.002 0.000 1.070 7 M CA 1.619 56.917 55.300 -0.004 0.000 1.137 7 M CB 0.376 32.972 32.600 -0.006 0.000 1.378 7 M HN 0.188 8.474 8.290 -0.006 0.000 0.426 8 S N -0.642 115.057 115.700 -0.002 0.000 2.482 8 S HA 0.278 4.748 4.470 0.000 0.000 0.303 8 S C 0.560 175.161 174.600 0.002 0.000 1.091 8 S CA -1.263 56.937 58.200 -0.000 0.000 1.057 8 S CB 2.296 65.496 63.200 0.000 0.000 1.031 8 S HN -0.386 7.922 8.310 -0.003 0.000 0.485 9 R N 5.285 125.786 120.500 0.003 0.000 2.115 9 R HA -0.150 4.192 4.340 0.004 0.000 0.226 9 R C 0.914 177.218 176.300 0.006 0.000 1.100 9 R CA 2.954 59.057 56.100 0.004 0.000 0.980 9 R CB -0.336 29.966 30.300 0.004 0.000 0.875 9 R HN 0.592 8.863 8.270 0.002 0.000 0.445 10 E N -1.092 119.111 120.200 0.006 0.000 2.187 10 E HA -0.261 4.094 4.350 0.009 0.000 0.199 10 E C 1.757 178.364 176.600 0.011 0.000 1.004 10 E CA 3.180 59.585 56.400 0.008 0.000 0.813 10 E CB -0.734 28.971 29.700 0.008 0.000 0.736 10 E HN 0.568 8.917 8.360 0.005 0.014 0.468 11 T N 0.955 115.515 114.554 0.009 0.000 2.995 11 T HA -0.288 4.070 4.350 0.014 0.000 0.269 11 T C 0.922 175.630 174.700 0.014 0.000 1.091 11 T CA 4.375 66.481 62.100 0.011 0.000 1.128 11 T CB -0.195 68.675 68.868 0.004 0.000 0.891 11 T HN -0.629 7.483 8.240 0.006 0.131 0.492 12 A N 2.080 124.907 122.820 0.011 0.000 1.849 12 A HA -0.188 4.140 4.320 0.013 0.000 0.214 12 A C 1.446 179.038 177.584 0.014 0.000 1.269 12 A CA 2.469 54.513 52.037 0.012 0.000 0.605 12 A CB -0.623 18.382 19.000 0.008 0.000 0.937 12 A HN 0.364 8.316 8.150 0.009 0.203 0.461 13 L N -2.302 118.928 121.223 0.012 0.000 2.171 13 L HA -0.429 3.918 4.340 0.010 0.000 0.216 13 L C 2.245 179.124 176.870 0.015 0.000 1.084 13 L CA 3.092 57.939 54.840 0.012 0.000 0.771 13 L CB -0.880 41.185 42.059 0.010 0.000 0.890 13 L HN 0.025 8.167 8.230 0.010 0.093 0.437 14 R N -2.819 117.692 120.500 0.019 0.000 2.100 14 R HA -0.193 4.159 4.340 0.021 0.000 0.220 14 R C 2.357 178.674 176.300 0.030 0.000 1.091 14 R CA 2.731 58.846 56.100 0.024 0.000 0.986 14 R CB 0.073 30.390 30.300 0.028 0.000 0.888 14 R HN -0.794 7.447 8.270 0.018 0.040 0.444 15 I N -1.953 118.636 120.570 0.031 0.000 2.850 15 I HA -0.362 3.837 4.170 0.049 0.000 0.266 15 I C 0.853 176.988 176.117 0.029 0.000 1.257 15 I CA 3.132 64.455 61.300 0.037 0.000 1.465 15 I CB -0.299 37.722 38.000 0.036 0.000 1.091 15 I HN -0.124 8.013 8.210 0.027 0.090 0.467 16 A N -2.203 120.630 122.820 0.022 0.000 2.197 16 A HA 0.103 4.433 4.320 0.017 0.000 0.210 16 A C 0.759 178.352 177.584 0.014 0.000 1.180 16 A CA 1.335 53.382 52.037 0.017 0.000 0.846 16 A CB 0.179 19.187 19.000 0.013 0.000 0.884 16 A HN -0.647 7.454 8.150 0.021 0.060 0.487 17 L N -1.120 120.112 121.223 0.016 0.000 2.156 17 L HA -0.179 4.167 4.340 0.010 0.000 0.208 17 L C 2.187 179.064 176.870 0.012 0.000 1.095 17 L CA 2.048 56.896 54.840 0.013 0.000 0.770 17 L CB -0.715 41.353 42.059 0.014 0.000 0.914 17 L HN -0.427 7.684 8.230 0.019 0.130 0.439 18 A N -0.452 122.378 122.820 0.017 0.000 1.908 18 A HA -0.358 3.968 4.320 0.010 0.000 0.218 18 A C 1.710 179.299 177.584 0.008 0.000 1.181 18 A CA 3.150 55.196 52.037 0.014 0.000 0.627 18 A CB -1.077 17.937 19.000 0.023 0.000 0.818 18 A HN -0.459 7.687 8.150 0.022 0.017 0.445 19 A N -2.195 120.631 122.820 0.010 0.000 2.023 19 A HA -0.385 3.938 4.320 0.006 0.000 0.223 19 A C 2.135 179.721 177.584 0.003 0.000 1.180 19 A CA 2.865 54.906 52.037 0.007 0.000 0.659 19 A CB -0.809 18.195 19.000 0.007 0.000 0.817 19 A HN 0.226 8.378 8.150 0.014 0.006 0.466 20 R N -1.870 118.632 120.500 0.003 0.000 2.075 20 R HA -0.286 4.054 4.340 0.000 0.000 0.232 20 R C 0.744 177.043 176.300 -0.002 0.000 1.126 20 R CA 2.416 58.517 56.100 0.001 0.000 0.963 20 R CB -0.158 30.143 30.300 0.002 0.000 0.858 20 R HN -0.291 7.842 8.270 0.005 0.140 0.435 21 A N -3.881 118.937 122.820 -0.003 0.000 2.234 21 A HA -0.194 4.121 4.320 -0.008 0.000 0.216 21 A C -0.784 176.794 177.584 -0.010 0.000 1.167 21 A CA 1.239 53.271 52.037 -0.008 0.000 0.698 21 A CB 0.124 19.118 19.000 -0.010 0.000 0.779 21 A HN 0.013 8.052 8.150 -0.000 0.111 0.475 22 L N -4.083 117.136 121.223 -0.007 0.000 2.342 22 L HA 0.357 4.690 4.340 -0.011 0.000 0.271 22 L C -1.921 174.946 176.870 -0.006 0.000 1.008 22 L CA -3.469 51.366 54.840 -0.008 0.000 0.818 22 L CB 0.152 42.207 42.059 -0.006 0.000 1.296 22 L HN -0.865 7.129 8.230 -0.004 0.233 0.427 23 P HA -0.096 4.321 4.420 -0.005 0.000 0.202 23 P C 0.257 177.555 177.300 -0.003 0.000 1.171 23 P CA 1.628 64.725 63.100 -0.005 0.000 0.925 23 P CB 0.540 32.236 31.700 -0.005 0.000 0.760 24 G N -2.997 105.801 108.800 -0.003 0.000 3.377 24 G HA2 0.160 4.119 3.960 -0.002 0.000 0.257 24 G HA3 0.160 4.119 3.960 -0.002 0.000 0.257 24 G C -1.049 173.850 174.900 -0.001 0.000 1.038 24 G CA -0.619 44.480 45.100 -0.002 0.000 0.809 24 G HN 0.328 8.616 8.290 -0.004 0.000 0.526 25 T N 3.343 117.896 114.554 -0.002 0.000 2.834 25 T HA -0.023 4.327 4.350 -0.000 0.000 0.298 25 T C -0.212 174.489 174.700 0.001 0.000 0.966 25 T CA 0.126 62.225 62.100 -0.000 0.000 1.141 25 T CB 0.361 69.228 68.868 -0.001 0.000 0.905 25 T HN -0.502 7.737 8.240 -0.002 0.000 0.535 26 T N 6.612 121.167 114.554 0.002 0.000 2.788 26 T HA -0.005 4.347 4.350 0.003 0.000 0.287 26 T C 1.085 175.788 174.700 0.005 0.000 1.007 26 T CA -0.803 61.299 62.100 0.003 0.000 1.005 26 T CB 1.143 70.012 68.868 0.001 0.000 1.012 26 T HN -0.086 8.155 8.240 0.001 0.000 0.530 27 V N 1.679 121.597 119.914 0.007 0.000 2.223 27 V HA -0.351 3.777 4.120 0.013 0.000 0.244 27 V C 2.423 178.524 176.094 0.011 0.000 1.045 27 V CA 3.048 65.354 62.300 0.011 0.000 1.000 27 V CB -0.517 31.313 31.823 0.010 0.000 0.635 27 V HN 0.126 8.319 8.190 0.005 0.000 0.445 28 G N -5.262 103.543 108.800 0.007 0.000 2.990 28 G HA2 -0.060 3.905 3.960 0.009 0.000 0.206 28 G HA3 -0.060 3.901 3.960 0.002 0.000 0.206 28 G C 0.401 175.303 174.900 0.003 0.000 1.169 28 G CA 0.842 45.946 45.100 0.005 0.000 0.819 28 G HN 0.302 8.596 8.290 0.006 0.000 0.517 29 Q N -0.768 119.035 119.800 0.005 0.000 2.373 29 Q HA 0.090 4.429 4.340 -0.001 0.000 0.210 29 Q C -0.031 175.974 176.000 0.008 0.000 0.913 29 Q CA 0.767 56.571 55.803 0.003 0.000 0.911 29 Q CB 0.952 29.691 28.738 0.002 0.000 1.040 29 Q HN -0.548 7.492 8.270 0.007 0.234 0.521 30 L N -1.607 119.625 121.223 0.014 0.000 2.513 30 L HA 0.053 4.404 4.340 0.018 0.000 0.222 30 L C 0.718 177.608 176.870 0.034 0.000 1.096 30 L CA 0.756 55.609 54.840 0.021 0.000 0.857 30 L CB 0.424 42.495 42.059 0.020 0.000 1.026 30 L HN -0.748 7.491 8.230 0.014 0.000 0.469 31 L N -2.540 118.702 121.223 0.031 0.000 2.145 31 L HA -0.104 4.270 4.340 0.056 0.000 0.201 31 L C 1.378 178.267 176.870 0.032 0.000 1.075 31 L CA 2.237 57.101 54.840 0.040 0.000 0.773 31 L CB 0.259 42.338 42.059 0.034 0.000 0.936 31 L HN -0.809 7.435 8.230 0.023 0.000 0.451 32 E N -0.964 119.244 120.200 0.014 0.000 2.301 32 E HA -0.410 3.936 4.350 -0.007 0.000 0.202 32 E C 2.394 178.999 176.600 0.007 0.000 1.017 32 E CA 3.013 59.411 56.400 -0.004 0.000 0.831 32 E CB -0.916 28.770 29.700 -0.023 0.000 0.742 32 E HN -0.303 8.063 8.360 0.011 0.000 0.491 33 I N -2.624 117.963 120.570 0.028 0.000 2.300 33 I HA -0.344 3.852 4.170 0.044 0.000 0.252 33 I C 1.814 177.982 176.117 0.084 0.000 1.119 33 I CA 1.113 62.443 61.300 0.050 0.000 1.384 33 I CB -1.621 36.409 38.000 0.051 0.000 1.062 33 I HN -0.186 7.987 8.210 0.027 0.053 0.426 34 L N -3.914 117.357 121.223 0.079 0.000 2.349 34 L HA -0.377 4.020 4.340 0.095 0.000 0.220 34 L C -0.155 176.813 176.870 0.163 0.000 1.130 34 L CA 1.283 56.182 54.840 0.097 0.000 0.791 34 L CB -0.252 41.850 42.059 0.072 0.000 0.918 34 L HN -0.085 8.057 8.230 0.063 0.126 0.444 35 H N -3.558 115.522 119.070 0.017 0.000 1.452 35 H HA -0.433 4.164 4.556 0.012 -0.033 0.090 35 H C -1.054 174.280 175.328 0.010 0.000 0.630 35 H CA 1.733 57.788 56.048 0.013 0.000 1.901 35 H CB -1.072 28.697 29.762 0.012 0.000 2.257 35 H HN 0.076 8.199 8.280 0.088 0.210 0.961 36 Q N -0.737 119.370 119.800 0.512 0.000 2.821 36 Q HA -0.254 4.234 4.340 0.246 0.000 0.138 36 Q C -0.024 176.076 176.000 0.166 0.000 1.496 36 Q CA 1.055 57.017 55.803 0.264 0.000 0.514 36 Q CB -0.825 27.984 28.738 0.119 0.000 0.674 36 Q HN 0.492 9.193 8.270 0.719 0.000 0.317 37 R N 1.660 122.258 120.500 0.163 0.000 2.122 37 R HA -0.364 3.988 4.340 0.020 0.000 0.236 37 R C 1.308 177.629 176.300 0.036 0.000 1.129 37 R CA 1.976 58.115 56.100 0.065 0.000 0.925 37 R CB 0.203 30.543 30.300 0.067 0.000 0.850 37 R HN 0.366 8.769 8.270 0.222 0.000 0.431 38 I N -0.788 119.805 120.570 0.039 0.000 2.948 38 I HA -0.249 3.931 4.170 0.017 0.000 0.303 38 I C 0.002 176.130 176.117 0.019 0.000 1.224 38 I CA 0.381 61.695 61.300 0.023 0.000 1.442 38 I CB 0.721 38.734 38.000 0.022 0.000 1.328 38 I HN -0.431 7.807 8.210 0.048 0.000 0.578 39 E N 7.784 127.991 120.200 0.011 0.000 2.012 39 E HA -0.017 4.338 4.350 0.008 0.000 0.192 39 E C 0.108 176.713 176.600 0.008 0.000 0.977 39 E CA 0.418 56.823 56.400 0.008 0.000 0.832 39 E CB 0.560 30.262 29.700 0.003 0.000 0.790 39 E HN 0.354 8.720 8.360 0.009 0.000 0.466 40 G N 0.436 109.239 108.800 0.005 0.000 2.856 40 G HA2 -0.125 3.836 3.960 0.002 0.000 0.674 40 G HA3 -0.125 3.837 3.960 0.004 0.000 0.674 40 G C -2.918 171.982 174.900 0.001 0.000 1.519 40 G CA -0.737 44.364 45.100 0.003 0.000 0.940 40 G HN -0.311 7.981 8.290 0.004 0.000 0.564 41 P HA 0.008 4.426 4.420 -0.002 0.000 0.282 41 P C -1.148 176.148 177.300 -0.006 0.000 1.262 41 P CA -0.480 62.618 63.100 -0.004 0.000 0.773 41 P CB 0.710 32.406 31.700 -0.006 0.000 0.879 42 L N 4.214 125.435 121.223 -0.004 0.000 2.356 42 L HA 0.136 4.471 4.340 -0.009 0.000 0.282 42 L C 0.370 177.231 176.870 -0.014 0.000 1.132 42 L CA -0.998 53.838 54.840 -0.006 0.000 0.923 42 L CB -2.236 39.825 42.059 0.003 0.000 1.278 42 L HN 0.205 8.434 8.230 -0.002 0.000 0.436 43 T N -1.396 113.143 114.554 -0.025 0.000 2.771 43 T HA 0.130 4.465 4.350 -0.026 0.000 0.290 43 T C 0.835 175.505 174.700 -0.051 0.000 1.005 43 T CA -1.744 60.336 62.100 -0.034 0.000 0.944 43 T CB 2.200 71.045 68.868 -0.039 0.000 1.147 43 T HN -0.645 7.579 8.240 -0.026 0.000 0.534 44 E N 1.396 121.559 120.200 -0.062 0.000 2.216 44 E HA -0.235 4.069 4.350 -0.077 0.000 0.192 44 E C 1.260 177.765 176.600 -0.158 0.000 0.988 44 E CA 2.525 58.871 56.400 -0.090 0.000 0.834 44 E CB 0.076 29.733 29.700 -0.072 0.000 0.772 44 E HN 0.477 8.806 8.360 -0.052 0.000 0.479 45 E N -1.111 119.007 120.200 -0.136 0.000 2.170 45 E HA -0.164 4.051 4.350 -0.224 0.000 0.191 45 E C 1.598 178.095 176.600 -0.172 0.000 0.981 45 E CA 1.912 58.212 56.400 -0.167 0.000 0.830 45 E CB 0.064 29.697 29.700 -0.113 0.000 0.775 45 E HN -0.538 7.735 8.360 -0.098 0.028 0.470 46 S N -0.810 114.820 115.700 -0.117 0.000 2.359 46 S HA -0.284 4.142 4.470 -0.074 0.000 0.224 46 S C 1.818 176.352 174.600 -0.109 0.000 1.035 46 S CA 3.514 61.662 58.200 -0.087 0.000 1.018 46 S CB -0.133 63.038 63.200 -0.047 0.000 0.876 46 S HN -0.398 7.855 8.310 -0.095 0.000 0.448 47 L N -1.390 119.751 121.223 -0.136 0.000 2.083 47 L HA -0.249 4.084 4.340 -0.011 0.000 0.209 47 L C 1.237 177.867 176.870 -0.401 0.000 1.083 47 L CA 2.253 57.015 54.840 -0.130 0.000 0.752 47 L CB 0.030 42.050 42.059 -0.065 0.000 0.899 47 L HN -0.930 7.224 8.230 -0.127 0.000 0.433 48 Q N -2.750 116.649 119.800 -0.669 0.000 3.026 48 Q HA -0.093 3.134 4.340 -1.855 0.000 0.258 48 Q C -0.160 175.618 176.000 -0.369 0.000 1.388 48 Q CA 0.555 55.774 55.803 -0.974 0.000 1.000 48 Q CB -1.503 26.703 28.738 -0.886 0.000 1.634 48 Q HN -0.460 7.401 8.270 -0.498 0.110 0.571 49 G N -0.980 107.730 108.800 -0.150 0.000 3.941 49 G HA2 0.255 4.202 3.960 -0.022 0.000 0.222 49 G HA3 0.255 4.198 3.960 -0.028 0.000 0.222 49 G C -1.041 173.913 174.900 0.090 0.000 1.118 49 G CA -0.001 45.090 45.100 -0.015 0.000 0.880 49 G HN 0.010 8.190 8.290 -0.102 0.049 0.546 50 V N -0.640 119.403 119.914 0.214 0.000 3.181 50 V HA 0.333 4.539 4.120 0.142 0.000 0.314 50 V C -2.345 173.921 176.094 0.286 0.000 1.173 50 V CA -1.734 60.699 62.300 0.221 0.000 1.052 50 V CB 3.364 35.305 31.823 0.197 0.000 1.123 50 V HN -0.715 7.652 8.190 0.296 0.000 0.454 51 S N 1.534 117.322 115.700 0.147 0.000 2.648 51 S HA 0.308 4.830 4.470 0.086 0.000 0.305 51 S C 0.796 175.388 174.600 -0.013 0.000 1.094 51 S CA -0.906 57.335 58.200 0.070 0.000 0.983 51 S CB 1.846 65.075 63.200 0.047 0.000 1.101 51 S HN -0.208 8.168 8.310 0.110 0.000 0.514 52 V N 3.229 123.088 119.914 -0.092 0.000 2.332 52 V HA -0.423 3.605 4.120 -0.153 0.000 0.248 52 V C 1.088 177.149 176.094 -0.055 0.000 1.055 52 V CA 3.623 65.853 62.300 -0.117 0.000 1.038 52 V CB -0.121 31.618 31.823 -0.141 0.000 0.651 52 V HN 0.371 8.501 8.190 -0.101 0.000 0.450 53 T N -1.089 113.446 114.554 -0.032 0.000 2.849 53 T HA -0.354 3.984 4.350 -0.020 0.000 0.270 53 T C 1.776 176.474 174.700 -0.002 0.000 1.066 53 T CA 4.207 66.297 62.100 -0.015 0.000 1.130 53 T CB -1.001 67.862 68.868 -0.007 0.000 0.864 53 T HN -0.133 8.088 8.240 -0.032 0.000 0.481 54 D N 0.639 121.044 120.400 0.009 0.000 2.183 54 D HA -0.185 4.469 4.640 0.023 0.000 0.203 54 D C 1.693 178.006 176.300 0.021 0.000 0.969 54 D CA 2.679 56.693 54.000 0.024 0.000 0.842 54 D CB 0.302 41.129 40.800 0.046 0.000 0.957 54 D HN -0.438 7.779 8.370 0.008 0.158 0.484 55 L N -0.310 120.918 121.223 0.009 0.000 1.948 55 L HA -0.352 4.001 4.340 0.021 0.000 0.212 55 L C 1.903 178.774 176.870 0.001 0.000 1.074 55 L CA 2.742 57.586 54.840 0.006 0.000 0.753 55 L CB -0.425 41.625 42.059 -0.016 0.000 0.888 55 L HN -0.480 7.626 8.230 -0.002 0.122 0.432 56 K N -1.297 119.097 120.400 -0.010 0.000 2.113 56 K HA -0.418 3.897 4.320 -0.008 0.000 0.208 56 K C 2.245 178.845 176.600 -0.001 0.000 1.047 56 K CA 3.436 59.718 56.287 -0.008 0.000 0.928 56 K CB -0.113 32.378 32.500 -0.014 0.000 0.716 56 K HN -0.773 7.466 8.250 -0.019 0.000 0.446 57 I N -8.770 111.802 120.570 0.003 0.000 2.928 57 I HA 0.061 4.235 4.170 0.005 0.000 0.266 57 I C 1.411 177.536 176.117 0.014 0.000 1.234 57 I CA 1.588 62.892 61.300 0.008 0.000 1.483 57 I CB -0.575 37.431 38.000 0.009 0.000 1.097 57 I HN -0.787 7.408 8.210 0.002 0.016 0.455 58 G N 0.967 109.777 108.800 0.017 0.000 2.408 58 G HA2 -0.237 3.741 3.960 0.030 0.000 0.217 58 G HA3 -0.237 3.766 3.960 0.026 -0.028 0.217 58 G C 0.987 175.897 174.900 0.016 0.000 1.150 58 G CA 1.959 47.072 45.100 0.023 0.000 0.776 58 G HN -0.114 8.002 8.290 0.014 0.182 0.542 59 L N -0.355 120.874 121.223 0.010 0.000 2.007 59 L HA -0.141 4.202 4.340 0.005 0.000 0.205 59 L C 2.111 178.984 176.870 0.005 0.000 1.073 59 L CA 1.856 56.700 54.840 0.006 0.000 0.744 59 L CB -1.557 40.504 42.059 0.003 0.000 0.898 59 L HN -0.736 7.499 8.230 0.008 0.000 0.435 60 A N -3.508 119.315 122.820 0.005 0.000 1.929 60 A HA -0.212 4.110 4.320 0.003 0.000 0.216 60 A C 0.643 178.231 177.584 0.008 0.000 1.176 60 A CA 1.183 53.223 52.037 0.005 0.000 0.628 60 A CB 0.595 19.597 19.000 0.003 0.000 0.816 60 A HN -0.264 7.888 8.150 0.004 0.000 0.444 61 G N -3.372 105.435 108.800 0.011 0.000 2.308 61 G HA2 -0.305 3.678 3.960 0.021 0.000 0.221 61 G HA3 -0.305 3.664 3.960 0.016 0.000 0.221 61 G C -1.084 173.825 174.900 0.015 0.000 1.032 61 G CA 0.055 45.165 45.100 0.016 0.000 0.623 61 G HN 0.353 8.516 8.290 0.011 0.134 0.506 62 S N 0.873 116.579 115.700 0.011 0.000 2.614 62 S HA 0.187 4.663 4.470 0.011 0.000 0.288 62 S C -0.717 173.887 174.600 0.006 0.000 1.137 62 S CA -1.319 56.886 58.200 0.009 0.000 0.992 62 S CB 2.232 65.437 63.200 0.008 0.000 1.026 62 S HN -0.477 7.755 8.310 0.009 0.083 0.486 63 E N 6.369 126.572 120.200 0.005 0.000 2.501 63 E HA -0.296 4.054 4.350 0.001 0.000 0.203 63 E C 0.248 176.849 176.600 0.001 0.000 1.072 63 E CA 2.342 58.743 56.400 0.002 0.000 0.885 63 E CB -0.154 29.547 29.700 0.002 0.000 0.813 63 E HN 0.782 9.146 8.360 0.007 0.000 0.556 64 E N -2.404 117.798 120.200 0.002 0.000 2.051 64 E HA -0.128 4.223 4.350 0.001 0.000 0.189 64 E C 1.057 177.658 176.600 0.001 0.000 0.979 64 E CA 1.995 58.396 56.400 0.001 0.000 0.803 64 E CB -0.017 29.684 29.700 0.002 0.000 0.761 64 E HN -0.052 8.179 8.360 0.004 0.131 0.451 65 D N -2.523 117.877 120.400 0.001 0.000 2.360 65 D HA 0.191 4.923 4.640 0.000 -0.092 0.210 65 D C 1.926 178.226 176.300 -0.000 0.000 1.047 65 D CA 1.218 55.219 54.000 0.001 0.000 0.854 65 D CB 1.496 42.297 40.800 0.002 0.000 0.936 65 D HN -0.556 7.815 8.370 0.002 0.000 0.514 66 V N -3.296 116.617 119.914 -0.000 0.000 2.527 66 V HA -0.485 3.634 4.120 -0.001 0.000 0.255 66 V C 1.156 177.247 176.094 -0.003 0.000 1.081 66 V CA 3.441 65.739 62.300 -0.002 0.000 1.092 66 V CB -0.598 31.223 31.823 -0.003 0.000 0.673 66 V HN -0.746 7.444 8.190 0.000 0.000 0.470 67 D N -0.030 120.368 120.400 -0.003 0.000 2.158 67 D HA -0.333 4.304 4.640 -0.005 0.000 0.197 67 D C 0.984 177.282 176.300 -0.004 0.000 0.995 67 D CA 2.273 56.271 54.000 -0.004 0.000 0.846 67 D CB -0.878 39.920 40.800 -0.003 0.000 0.941 67 D HN 0.109 8.440 8.370 -0.003 0.037 0.456 68 M N -3.506 116.092 119.600 -0.003 0.000 2.506 68 M HA -0.018 4.460 4.480 -0.003 0.000 0.260 68 M C 0.353 176.651 176.300 -0.003 0.000 1.104 68 M CA 0.623 55.921 55.300 -0.003 0.000 1.112 68 M CB 0.280 32.879 32.600 -0.002 0.000 1.401 68 M HN -0.309 7.850 8.290 -0.002 0.130 0.473 69 L N 1.555 122.776 121.223 -0.003 0.000 2.513 69 L HA -0.097 4.241 4.340 -0.003 0.000 0.272 69 L C 0.059 176.927 176.870 -0.005 0.000 1.187 69 L CA 0.697 55.535 54.840 -0.003 0.000 0.895 69 L CB 0.750 42.807 42.059 -0.003 0.000 1.147 69 L HN -0.475 7.567 8.230 -0.003 0.186 0.483 70 D N 4.183 124.581 120.400 -0.004 0.000 2.271 70 D HA -0.231 4.406 4.640 -0.005 0.000 0.207 70 D C -0.288 176.008 176.300 -0.007 0.000 0.983 70 D CA 1.997 55.994 54.000 -0.005 0.000 0.878 70 D CB -0.179 40.618 40.800 -0.004 0.000 0.920 70 D HN 0.416 8.784 8.370 -0.004 0.000 0.479 71 T N 2.099 116.648 114.554 -0.007 0.000 2.793 71 T HA 0.196 4.540 4.350 -0.010 0.000 0.289 71 T C -1.203 173.489 174.700 -0.012 0.000 0.956 71 T CA -1.043 61.050 62.100 -0.010 0.000 1.177 71 T CB -0.041 68.820 68.868 -0.010 0.000 0.897 71 T HN -0.155 8.031 8.240 -0.006 0.050 0.533 72 P HA 0.100 4.512 4.420 -0.013 0.000 0.333 72 P C -0.750 176.538 177.300 -0.020 0.000 1.343 72 P CA -0.340 62.750 63.100 -0.015 0.000 0.761 72 P CB 0.970 32.661 31.700 -0.015 0.000 1.701 73 M N -3.989 115.597 119.600 -0.022 0.000 2.313 73 M HA 0.148 4.610 4.480 -0.029 0.000 0.273 73 M C -0.168 176.112 176.300 -0.034 0.000 1.049 73 M CA 0.920 56.203 55.300 -0.027 0.000 1.004 73 M CB 0.525 33.111 32.600 -0.024 0.000 1.461 73 M HN -0.106 8.173 8.290 -0.020 0.000 0.514 74 S N -0.360 115.322 115.700 -0.031 0.000 2.505 74 S HA 0.134 4.579 4.470 -0.041 0.000 0.216 74 S C 0.607 175.184 174.600 -0.039 0.000 1.018 74 S CA 1.370 59.549 58.200 -0.035 0.000 0.911 74 S CB -0.173 63.010 63.200 -0.027 0.000 0.818 74 S HN -0.269 7.964 8.310 -0.026 0.060 0.497 75 A N 1.706 124.506 122.820 -0.034 0.000 1.968 75 A HA -0.096 4.206 4.320 -0.030 0.000 0.217 75 A C 1.658 179.215 177.584 -0.045 0.000 1.169 75 A CA 2.701 54.718 52.037 -0.033 0.000 0.638 75 A CB -0.617 18.369 19.000 -0.024 0.000 0.812 75 A HN 0.132 8.264 8.150 -0.030 0.000 0.446 76 L N -2.748 118.442 121.223 -0.054 0.000 2.027 76 L HA -0.293 4.006 4.340 -0.068 0.000 0.206 76 L C 2.417 179.220 176.870 -0.112 0.000 1.074 76 L CA 2.726 57.520 54.840 -0.077 0.000 0.745 76 L CB -1.552 40.461 42.059 -0.078 0.000 0.898 76 L HN -0.036 8.150 8.230 -0.048 0.015 0.433 77 K N -1.181 119.156 120.400 -0.105 0.000 2.103 77 K HA -0.357 3.858 4.320 -0.174 0.000 0.207 77 K C 2.421 178.955 176.600 -0.111 0.000 1.048 77 K CA 3.069 59.280 56.287 -0.125 0.000 0.930 77 K CB -0.833 31.611 32.500 -0.092 0.000 0.716 77 K HN 0.018 8.217 8.250 -0.084 0.000 0.444 78 D N -0.642 119.713 120.400 -0.075 0.000 2.077 78 D HA -0.180 4.431 4.640 -0.049 0.000 0.196 78 D C 1.864 178.133 176.300 -0.051 0.000 0.986 78 D CA 3.441 57.410 54.000 -0.053 0.000 0.829 78 D CB 0.077 40.856 40.800 -0.035 0.000 0.983 78 D HN -0.661 7.558 8.370 -0.067 0.110 0.453 79 A N -0.028 122.763 122.820 -0.050 0.000 1.835 79 A HA -0.345 3.968 4.320 -0.011 0.000 0.215 79 A C 1.565 179.119 177.584 -0.049 0.000 1.199 79 A CA 3.264 55.282 52.037 -0.032 0.000 0.615 79 A CB -0.408 18.578 19.000 -0.024 0.000 0.838 79 A HN 0.263 8.276 8.150 -0.051 0.107 0.444 80 V N -1.109 118.731 119.914 -0.123 0.000 2.495 80 V HA -0.448 3.574 4.120 -0.163 0.000 0.260 80 V C 1.589 177.529 176.094 -0.257 0.000 1.097 80 V CA 3.294 65.437 62.300 -0.261 0.000 1.105 80 V CB -0.636 30.904 31.823 -0.472 0.000 0.678 80 V HN 0.123 8.148 8.190 -0.122 0.092 0.469 81 R N -1.321 119.088 120.500 -0.152 0.000 2.052 81 R HA -0.217 4.075 4.340 -0.080 0.000 0.226 81 R C 2.240 178.601 176.300 0.101 0.000 1.145 81 R CA 3.310 59.384 56.100 -0.043 0.000 0.952 81 R CB -0.268 30.005 30.300 -0.046 0.000 0.847 81 R HN -0.915 7.211 8.270 -0.136 0.063 0.431 82 I N -0.356 120.251 120.570 0.061 0.000 2.185 82 I HA -0.479 3.734 4.170 0.071 0.000 0.246 82 I C 1.863 178.053 176.117 0.121 0.000 1.088 82 I CA 3.627 64.973 61.300 0.076 0.000 1.347 82 I CB -0.176 37.851 38.000 0.045 0.000 1.041 82 I HN -0.500 7.721 8.210 0.019 0.000 0.415 83 L N -5.021 116.302 121.223 0.166 0.000 2.209 83 L HA -0.122 4.295 4.340 0.129 0.000 0.207 83 L C 1.964 179.006 176.870 0.287 0.000 1.094 83 L CA 0.836 55.795 54.840 0.198 0.000 0.790 83 L CB -1.541 40.642 42.059 0.207 0.000 0.932 83 L HN -0.696 7.614 8.230 0.150 0.009 0.447 84 W N -1.142 120.160 121.300 0.002 0.000 2.321 84 W HA -0.369 4.292 4.660 0.003 0.000 0.285 84 W C 1.052 177.573 176.519 0.002 0.000 1.213 84 W CA 1.071 58.417 57.345 0.003 0.000 1.205 84 W CB 0.614 30.075 29.460 0.002 0.000 1.134 84 W HN -0.715 7.694 8.180 0.530 0.089 0.549 85 G N -5.153 103.759 108.800 0.187 0.000 2.144 85 G HA2 -0.281 3.721 3.960 0.071 0.000 0.218 85 G HA3 -0.281 3.873 3.960 0.035 -0.173 0.218 85 G C -0.392 174.563 174.900 0.092 0.000 0.988 85 G CA 0.034 45.186 45.100 0.086 0.000 0.659 85 G HN -0.693 7.695 8.290 0.225 0.037 0.522 86 E N -1.153 119.133 120.200 0.144 0.000 2.538 86 E HA 0.188 4.587 4.350 0.082 0.000 0.207 86 E C 0.300 176.950 176.600 0.083 0.000 1.002 86 E CA -1.328 55.140 56.400 0.113 0.000 0.952 86 E CB 0.336 30.130 29.700 0.155 0.000 1.031 86 E HN -0.680 7.760 8.360 0.208 0.045 0.476 87 A N -0.498 122.369 122.820 0.079 0.000 2.016 87 A HA -0.393 3.956 4.320 0.049 0.000 0.225 87 A C -0.119 177.487 177.584 0.036 0.000 1.230 87 A CA 2.155 54.224 52.037 0.052 0.000 0.678 87 A CB -0.218 18.810 19.000 0.046 0.000 0.826 87 A HN 0.014 8.153 8.150 0.096 0.070 0.484 88 E N -1.643 118.579 120.200 0.036 0.000 2.392 88 E HA -0.116 4.247 4.350 0.021 0.000 0.264 88 E C -0.769 175.846 176.600 0.025 0.000 1.024 88 E CA -0.476 55.940 56.400 0.026 0.000 0.903 88 E CB 0.549 30.264 29.700 0.024 0.000 0.963 88 E HN -0.172 8.181 8.360 0.042 0.032 0.432 89 V N 2.968 122.893 119.914 0.018 0.000 2.963 89 V HA -0.257 3.872 4.120 0.014 0.000 0.306 89 V C -0.100 176.004 176.094 0.016 0.000 1.077 89 V CA 0.308 62.616 62.300 0.015 0.000 1.124 89 V CB 0.656 32.485 31.823 0.009 0.000 0.987 89 V HN 0.092 8.292 8.190 0.015 0.000 0.487 90 D N 3.925 124.334 120.400 0.015 0.000 2.252 90 D HA 0.034 4.686 4.640 0.019 0.000 0.289 90 D C -0.143 176.164 176.300 0.012 0.000 1.161 90 D CA -0.456 53.554 54.000 0.016 0.000 1.060 90 D CB 0.304 41.114 40.800 0.017 0.000 1.143 90 D HN -0.116 8.262 8.370 0.013 0.000 0.519 91 S N -1.013 114.693 115.700 0.011 0.000 2.632 91 S HA -0.126 4.349 4.470 0.008 0.000 0.254 91 S C 0.320 174.924 174.600 0.006 0.000 1.291 91 S CA -0.004 58.200 58.200 0.008 0.000 0.974 91 S CB 0.653 63.858 63.200 0.008 0.000 1.016 91 S HN -0.203 8.114 8.310 0.012 0.000 0.579 92 L N -0.336 120.890 121.223 0.005 0.000 2.418 92 L HA 0.152 4.494 4.340 0.004 0.000 0.265 92 L C -0.549 176.323 176.870 0.003 0.000 1.143 92 L CA -1.428 53.414 54.840 0.004 0.000 0.809 92 L CB -1.372 40.689 42.059 0.003 0.000 1.124 92 L HN 0.221 8.454 8.230 0.005 0.000 0.456 93 P HA -0.226 4.195 4.420 0.000 0.000 0.214 93 P C -0.958 176.343 177.300 0.001 0.000 1.164 93 P CA 1.403 64.503 63.100 0.001 0.000 0.942 93 P CB 0.200 31.900 31.700 0.000 0.000 0.791 94 Q N -1.846 117.955 119.800 0.001 0.000 2.432 94 Q HA 0.018 4.359 4.340 0.001 0.000 0.264 94 Q C -1.755 174.246 176.000 0.002 0.000 1.035 94 Q CA -1.353 54.451 55.803 0.001 0.000 0.908 94 Q CB -0.776 27.963 28.738 0.001 0.000 1.280 94 Q HN -0.171 8.100 8.270 0.001 0.000 0.455 95 P HA 0.037 4.459 4.420 0.003 0.000 0.275 95 P C -1.016 176.285 177.300 0.003 0.000 1.276 95 P CA -0.112 62.989 63.100 0.003 0.000 0.782 95 P CB -0.230 31.471 31.700 0.002 0.000 0.851 96 V N 0.000 119.916 119.914 0.003 0.000 2.409 96 V HA 0.000 4.122 4.120 0.003 0.000 0.244 96 V CA 0.000 62.302 62.300 0.003 0.000 1.235 96 V CB 0.000 31.825 31.823 0.004 0.000 1.184 96 V HN 0.000 8.192 8.190 0.004 0.000 0.556