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 2ki7_1_B DATA FIRST_RESID 9 DATA SEQUENCE EKKRIAKERI DILFSLAERV FPYSPELAKR YVELALLVQQ KAKVKIPRKW DATA SEQUENCE KRRYCKKCHA FLVPGINARV RLRQKRMPHI VVKCLECGHI MRYPYIK 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 9 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 9 E C 0.000 176.598 176.600 -0.004 0.000 1.382 9 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 9 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 10 K N -0.808 119.590 120.400 -0.004 0.000 2.228 10 K HA -0.124 4.193 4.320 -0.005 0.000 0.202 10 K C 1.355 177.952 176.600 -0.006 0.000 1.051 10 K CA 2.303 58.587 56.287 -0.005 0.000 0.960 10 K CB -0.390 32.107 32.500 -0.005 0.000 0.743 10 K HN 0.287 8.534 8.250 -0.004 0.000 0.458 11 K N 0.948 121.345 120.400 -0.005 0.000 2.155 11 K HA -0.163 4.152 4.320 -0.007 0.000 0.203 11 K C 1.786 178.383 176.600 -0.004 0.000 1.052 11 K CA 2.933 59.217 56.287 -0.005 0.000 0.948 11 K CB -0.456 32.041 32.500 -0.005 0.000 0.728 11 K HN 0.122 8.370 8.250 -0.004 0.000 0.448 12 R N -2.477 118.021 120.500 -0.003 0.000 2.070 12 R HA -0.253 4.087 4.340 -0.000 0.000 0.233 12 R C 2.433 178.732 176.300 -0.002 0.000 1.137 12 R CA 2.669 58.768 56.100 -0.002 0.000 0.945 12 R CB -0.885 29.414 30.300 -0.001 0.000 0.845 12 R HN -0.032 8.214 8.270 -0.003 0.022 0.430 13 I N -3.954 116.614 120.570 -0.004 0.000 2.493 13 I HA -0.267 3.901 4.170 -0.004 0.000 0.254 13 I C 1.470 177.583 176.117 -0.006 0.000 1.160 13 I CA 3.103 64.400 61.300 -0.005 0.000 1.445 13 I CB -0.910 37.085 38.000 -0.007 0.000 1.086 13 I HN -0.556 7.652 8.210 -0.004 0.000 0.433 14 A N 1.392 124.208 122.820 -0.008 0.000 1.898 14 A HA -0.313 3.999 4.320 -0.014 0.000 0.216 14 A C 2.045 179.625 177.584 -0.008 0.000 1.181 14 A CA 3.374 55.404 52.037 -0.011 0.000 0.620 14 A CB -0.909 18.084 19.000 -0.013 0.000 0.819 14 A HN -0.291 7.737 8.150 -0.007 0.118 0.442 15 K N -1.658 118.740 120.400 -0.002 0.000 2.020 15 K HA -0.357 3.964 4.320 0.002 0.000 0.212 15 K C 2.824 179.432 176.600 0.014 0.000 1.050 15 K CA 3.076 59.365 56.287 0.004 0.000 0.929 15 K CB -0.620 31.884 32.500 0.007 0.000 0.714 15 K HN -0.153 8.012 8.250 -0.003 0.084 0.443 16 E N -3.343 116.864 120.200 0.012 0.000 2.107 16 E HA -0.247 4.120 4.350 0.029 0.000 0.191 16 E C 2.347 178.955 176.600 0.014 0.000 0.982 16 E CA 2.431 58.841 56.400 0.017 0.000 0.809 16 E CB -0.664 29.042 29.700 0.010 0.000 0.756 16 E HN -0.614 7.749 8.360 0.006 0.000 0.459 17 R N 0.235 120.735 120.500 0.000 0.000 2.062 17 R HA -0.266 4.064 4.340 -0.017 0.000 0.231 17 R C 2.335 178.633 176.300 -0.003 0.000 1.136 17 R CA 3.065 59.159 56.100 -0.011 0.000 0.948 17 R CB 0.141 30.430 30.300 -0.019 0.000 0.845 17 R HN 0.249 8.324 8.270 -0.002 0.193 0.430 18 I N -0.841 119.727 120.570 -0.005 0.000 2.208 18 I HA -0.432 3.723 4.170 -0.025 0.000 0.245 18 I C 1.487 177.635 176.117 0.052 0.000 1.097 18 I CA 2.643 63.935 61.300 -0.014 0.000 1.363 18 I CB -0.140 37.830 38.000 -0.050 0.000 1.051 18 I HN 0.578 8.656 8.210 -0.009 0.126 0.413 19 D N -0.765 119.686 120.400 0.085 0.000 2.219 19 D HA -0.224 4.625 4.640 0.347 0.000 0.205 19 D C 2.756 179.209 176.300 0.256 0.000 0.970 19 D CA 3.487 57.628 54.000 0.235 0.000 0.851 19 D CB -0.255 40.646 40.800 0.168 0.000 0.943 19 D HN -0.583 7.816 8.370 0.048 0.000 0.488 20 I N -0.314 120.321 120.570 0.108 0.000 2.162 20 I HA -0.238 3.956 4.170 0.041 0.000 0.238 20 I C 2.161 178.275 176.117 -0.005 0.000 1.076 20 I CA 1.531 62.853 61.300 0.037 0.000 1.353 20 I CB -0.438 37.556 38.000 -0.011 0.000 1.063 20 I HN -0.596 7.534 8.210 0.072 0.123 0.408 21 L N -0.865 120.338 121.223 -0.033 0.000 2.131 21 L HA -0.292 3.911 4.340 -0.228 0.000 0.210 21 L C 1.476 178.360 176.870 0.023 0.000 1.092 21 L CA 3.515 58.293 54.840 -0.103 0.000 0.759 21 L CB -2.017 39.959 42.059 -0.139 0.000 0.903 21 L HN -0.488 7.729 8.230 -0.022 0.000 0.435 22 F N 1.104 121.011 119.950 -0.070 0.000 2.065 22 F HA -0.452 4.027 4.527 -0.080 0.000 0.298 22 F C 0.839 176.668 175.800 0.049 0.000 1.112 22 F CA 3.502 61.463 58.000 -0.065 0.000 1.212 22 F CB -0.338 38.574 39.000 -0.147 0.000 0.975 22 F HN -0.255 8.147 8.300 0.200 0.019 0.476 23 S N 0.096 115.526 115.700 -0.449 0.000 2.406 23 S HA -0.213 3.768 4.470 -0.814 0.000 0.228 23 S C 2.124 176.624 174.600 -0.168 0.000 1.020 23 S CA 2.534 60.454 58.200 -0.467 0.000 0.965 23 S CB -0.265 62.808 63.200 -0.212 0.000 0.798 23 S HN -0.476 7.701 8.310 -0.088 0.080 0.488 24 L N 2.918 124.102 121.223 -0.065 0.000 1.988 24 L HA -0.221 4.139 4.340 0.033 0.000 0.207 24 L C 1.265 178.241 176.870 0.177 0.000 1.071 24 L CA 2.109 56.971 54.840 0.035 0.000 0.744 24 L CB -1.400 40.623 42.059 -0.061 0.000 0.893 24 L HN -0.000 8.079 8.230 -0.075 0.105 0.433 25 A N -1.644 121.310 122.820 0.222 0.000 1.948 25 A HA -0.430 3.977 4.320 0.145 0.000 0.220 25 A C 2.305 180.089 177.584 0.334 0.000 1.177 25 A CA 3.289 55.402 52.037 0.126 0.000 0.636 25 A CB -0.740 18.019 19.000 -0.401 0.000 0.815 25 A HN 0.927 9.055 8.150 0.167 0.123 0.449 26 E N -2.201 118.229 120.200 0.383 0.000 2.047 26 E HA -0.307 4.354 4.350 0.518 0.000 0.191 26 E C 2.116 178.867 176.600 0.253 0.000 0.987 26 E CA 2.715 59.319 56.400 0.340 0.000 0.799 26 E CB -0.101 29.603 29.700 0.007 0.000 0.752 26 E HN -0.651 7.802 8.360 0.175 0.013 0.449 27 R N -1.811 118.783 120.500 0.157 0.000 2.115 27 R HA -0.154 4.263 4.340 0.128 0.000 0.226 27 R C 2.811 179.241 176.300 0.216 0.000 1.100 27 R CA 2.743 58.929 56.100 0.142 0.000 0.980 27 R CB 0.762 31.106 30.300 0.073 0.000 0.875 27 R HN -0.515 7.815 8.270 0.099 0.000 0.445 28 V N -1.628 118.436 119.914 0.249 0.000 2.379 28 V HA -0.234 4.102 4.120 0.359 0.000 0.243 28 V C 0.990 177.199 176.094 0.191 0.000 1.035 28 V CA 3.742 66.198 62.300 0.261 0.000 1.035 28 V CB -0.049 31.911 31.823 0.229 0.000 0.673 28 V HN 0.471 8.703 8.190 0.241 0.103 0.457 29 F N 2.302 122.322 119.950 0.117 0.000 2.082 29 F HA -0.233 4.511 4.527 0.031 -0.198 0.298 29 F C -1.098 174.764 175.800 0.103 0.000 1.091 29 F CA 4.210 62.280 58.000 0.116 0.000 1.230 29 F CB -2.306 36.875 39.000 0.302 0.000 0.983 29 F HN 0.262 8.674 8.300 0.382 0.116 0.485 30 P HA -0.252 4.243 4.420 0.126 0.000 0.215 30 P C -0.872 176.434 177.300 0.011 0.000 1.157 30 P CA 2.009 65.191 63.100 0.136 0.000 0.874 30 P CB -0.283 31.562 31.700 0.242 0.000 0.790 31 Y N -1.160 119.106 120.300 -0.055 0.000 2.500 31 Y HA 0.103 4.611 4.550 -0.071 0.000 0.270 31 Y C -0.647 175.190 175.900 -0.105 0.000 1.134 31 Y CA -0.588 57.473 58.100 -0.065 0.000 1.293 31 Y CB 1.392 39.845 38.460 -0.011 0.000 1.063 31 Y HN -0.536 7.797 8.280 0.244 0.093 0.534 32 S N -2.530 113.001 115.700 -0.283 0.000 2.387 32 S HA 0.436 4.641 4.470 -0.441 0.000 0.211 32 S C -2.635 171.786 174.600 -0.299 0.000 1.055 32 S CA -2.980 55.010 58.200 -0.350 0.000 1.133 32 S CB 0.607 63.651 63.200 -0.259 0.000 1.235 32 S HN 0.548 8.586 8.310 -0.145 0.185 0.425 33 P HA -0.281 3.883 4.420 -0.426 0.000 0.216 33 P C 1.207 178.450 177.300 -0.095 0.000 1.153 33 P CA 2.496 65.401 63.100 -0.324 0.000 0.858 33 P CB 0.321 31.823 31.700 -0.329 0.000 0.789 34 E N -1.167 118.940 120.200 -0.155 0.000 2.031 34 E HA -0.273 4.018 4.350 -0.099 0.000 0.193 34 E C 2.245 178.695 176.600 -0.249 0.000 0.994 34 E CA 3.190 59.502 56.400 -0.146 0.000 0.800 34 E CB -0.343 29.278 29.700 -0.132 0.000 0.752 34 E HN 0.268 8.514 8.360 -0.189 0.000 0.447 35 L N -1.578 119.451 121.223 -0.324 0.000 1.971 35 L HA -0.400 3.580 4.340 -0.599 0.000 0.215 35 L C 2.012 178.181 176.870 -1.169 0.000 1.072 35 L CA 2.638 57.085 54.840 -0.655 0.000 0.758 35 L CB -0.648 41.171 42.059 -0.401 0.000 0.889 35 L HN -0.224 7.857 8.230 -0.249 0.000 0.433 36 A N -2.762 119.654 122.820 -0.673 0.000 1.948 36 A HA -0.409 3.473 4.320 -0.731 0.000 0.220 36 A C 2.159 179.370 177.584 -0.623 0.000 1.177 36 A CA 3.107 54.775 52.037 -0.614 0.000 0.636 36 A CB -0.885 18.064 19.000 -0.085 0.000 0.815 36 A HN -0.135 7.799 8.150 -0.360 0.000 0.449 37 K N -2.057 118.145 120.400 -0.330 0.000 2.103 37 K HA -0.211 4.033 4.320 -0.126 0.000 0.204 37 K C 2.333 178.808 176.600 -0.209 0.000 1.052 37 K CA 2.738 58.920 56.287 -0.175 0.000 0.945 37 K CB -0.255 32.221 32.500 -0.040 0.000 0.722 37 K HN -0.531 7.453 8.250 -0.253 0.114 0.443 38 R N 0.470 120.772 120.500 -0.329 0.000 2.062 38 R HA -0.250 4.035 4.340 -0.092 0.000 0.231 38 R C 2.456 178.707 176.300 -0.081 0.000 1.136 38 R CA 2.726 58.704 56.100 -0.202 0.000 0.948 38 R CB -0.440 29.733 30.300 -0.211 0.000 0.845 38 R HN 0.323 8.080 8.270 -0.454 0.240 0.430 39 Y N -1.889 118.339 120.300 -0.120 0.000 2.207 39 Y HA -0.261 4.235 4.550 -0.090 0.000 0.287 39 Y C 2.472 178.279 175.900 -0.156 0.000 1.156 39 Y CA 1.087 59.106 58.100 -0.135 0.000 1.182 39 Y CB -1.493 36.866 38.460 -0.169 0.000 0.979 39 Y HN 0.398 7.919 8.280 -1.093 0.103 0.521 40 V N -0.136 119.696 119.914 -0.137 0.000 2.317 40 V HA -0.583 3.448 4.120 -0.148 0.000 0.251 40 V C 1.861 177.961 176.094 0.010 0.000 1.065 40 V CA 4.701 66.931 62.300 -0.116 0.000 1.049 40 V CB -0.498 31.263 31.823 -0.103 0.000 0.651 40 V HN 0.246 8.139 8.190 -0.304 0.115 0.450 41 E N -0.431 119.783 120.200 0.023 0.000 2.077 41 E HA -0.379 4.004 4.350 0.056 0.000 0.193 41 E C 2.094 178.708 176.600 0.025 0.000 0.989 41 E CA 3.188 59.613 56.400 0.042 0.000 0.800 41 E CB -0.282 29.446 29.700 0.046 0.000 0.746 41 E HN -0.577 7.672 8.360 -0.005 0.109 0.452 42 L N -1.243 120.004 121.223 0.039 0.000 2.046 42 L HA -0.304 4.047 4.340 0.019 0.000 0.208 42 L C 2.252 179.120 176.870 -0.003 0.000 1.077 42 L CA 2.735 57.592 54.840 0.027 0.000 0.747 42 L CB -0.327 41.762 42.059 0.049 0.000 0.896 42 L HN -0.599 7.567 8.230 0.061 0.100 0.432 43 A N -0.739 122.074 122.820 -0.012 0.000 1.969 43 A HA -0.258 4.033 4.320 -0.049 0.000 0.218 43 A C 2.240 179.778 177.584 -0.076 0.000 1.169 43 A CA 3.080 55.086 52.037 -0.052 0.000 0.635 43 A CB -0.773 18.184 19.000 -0.071 0.000 0.810 43 A HN 0.986 9.002 8.150 0.008 0.138 0.445 44 L N -1.374 119.810 121.223 -0.064 0.000 1.989 44 L HA -0.323 3.938 4.340 -0.131 0.000 0.211 44 L C 2.112 178.943 176.870 -0.064 0.000 1.071 44 L CA 3.516 58.304 54.840 -0.086 0.000 0.749 44 L CB -0.698 41.318 42.059 -0.072 0.000 0.890 44 L HN 0.071 8.065 8.230 -0.037 0.214 0.431 45 L N -3.798 117.403 121.223 -0.037 0.000 2.046 45 L HA -0.248 4.076 4.340 -0.027 0.000 0.208 45 L C 2.209 179.061 176.870 -0.029 0.000 1.077 45 L CA 3.337 58.161 54.840 -0.026 0.000 0.747 45 L CB -0.881 41.171 42.059 -0.012 0.000 0.896 45 L HN -0.703 7.511 8.230 -0.026 0.000 0.432 46 V N -0.247 119.647 119.914 -0.033 0.000 2.324 46 V HA -0.578 3.527 4.120 -0.025 0.000 0.250 46 V C 2.807 178.878 176.094 -0.037 0.000 1.060 46 V CA 3.936 66.216 62.300 -0.033 0.000 1.042 46 V CB -1.339 30.461 31.823 -0.038 0.000 0.650 46 V HN -0.321 7.849 8.190 -0.033 0.000 0.450 47 Q N -0.712 119.057 119.800 -0.052 0.000 1.990 47 Q HA -0.379 3.936 4.340 -0.041 0.000 0.200 47 Q C 2.387 178.367 176.000 -0.033 0.000 0.980 47 Q CA 3.879 59.653 55.803 -0.048 0.000 0.832 47 Q CB 0.227 28.923 28.738 -0.070 0.000 0.897 47 Q HN -0.089 8.138 8.270 -0.063 0.006 0.427 48 Q N -2.498 117.281 119.800 -0.035 0.000 2.061 48 Q HA -0.146 4.182 4.340 -0.020 0.000 0.195 48 Q C 2.256 178.246 176.000 -0.017 0.000 0.967 48 Q CA 2.424 58.212 55.803 -0.024 0.000 0.829 48 Q CB -0.234 28.489 28.738 -0.025 0.000 0.900 48 Q HN -0.416 7.828 8.270 -0.045 0.000 0.450 49 K N -1.814 118.576 120.400 -0.017 0.000 2.063 49 K HA -0.201 4.114 4.320 -0.008 0.000 0.208 49 K C 1.112 177.706 176.600 -0.011 0.000 1.048 49 K CA 1.744 58.024 56.287 -0.012 0.000 0.928 49 K CB -0.339 32.155 32.500 -0.011 0.000 0.713 49 K HN 0.411 8.545 8.250 -0.022 0.103 0.442 50 A N -4.183 118.628 122.820 -0.015 0.000 2.238 50 A HA 0.074 4.388 4.320 -0.010 0.000 0.210 50 A C -1.259 176.318 177.584 -0.012 0.000 1.179 50 A CA 0.187 52.216 52.037 -0.013 0.000 0.827 50 A CB 0.650 19.641 19.000 -0.015 0.000 0.856 50 A HN -0.627 7.400 8.150 -0.018 0.113 0.488 51 K N -4.599 115.793 120.400 -0.013 0.000 3.939 51 K HA -0.366 3.993 4.320 -0.011 -0.046 0.281 51 K C -1.345 175.249 176.600 -0.011 0.000 0.981 51 K CA 0.732 57.012 56.287 -0.011 0.000 0.833 51 K CB -3.246 29.249 32.500 -0.008 0.000 1.501 51 K HN -0.808 7.235 8.250 -0.015 0.198 0.445 52 V N -1.343 118.563 119.914 -0.012 0.000 4.862 52 V HA 0.105 4.220 4.120 -0.008 0.000 0.277 52 V C -0.432 175.660 176.094 -0.003 0.000 1.408 52 V CA -1.393 60.902 62.300 -0.009 0.000 0.789 52 V CB 1.045 32.860 31.823 -0.014 0.000 1.327 52 V HN 0.327 8.388 8.190 -0.015 0.120 0.433 53 K N 0.541 120.945 120.400 0.007 0.000 2.436 53 K HA -0.044 4.274 4.320 -0.002 0.000 0.275 53 K C -0.856 175.765 176.600 0.035 0.000 0.999 53 K CA 0.407 56.704 56.287 0.018 0.000 0.980 53 K CB 0.172 32.698 32.500 0.043 0.000 0.919 53 K HN -0.054 8.199 8.250 0.005 0.000 0.484 54 I N 3.324 123.898 120.570 0.007 0.000 2.395 54 I HA 0.168 4.348 4.170 0.016 0.000 0.289 54 I C -1.058 175.066 176.117 0.012 0.000 1.023 54 I CA -4.744 56.560 61.300 0.007 0.000 1.350 54 I CB -1.086 36.904 38.000 -0.017 0.000 1.409 54 I HN 0.099 8.299 8.210 -0.017 0.000 0.507 55 P HA 0.057 4.609 4.420 0.220 0.000 0.268 55 P C -1.314 175.949 177.300 -0.062 0.000 1.205 55 P CA 0.190 63.351 63.100 0.101 0.000 0.771 55 P CB 0.383 32.153 31.700 0.116 0.000 0.858 56 R N 1.157 121.522 120.500 -0.224 0.000 4.126 56 R HA 0.115 4.392 4.340 -0.105 0.000 0.128 56 R C 1.121 177.253 176.300 -0.280 0.000 0.687 56 R CA 0.192 56.159 56.100 -0.222 0.000 1.049 56 R CB 0.422 30.562 30.300 -0.266 0.000 1.559 56 R HN 0.082 8.113 8.270 -0.398 0.000 0.455 57 K N 0.321 120.442 120.400 -0.466 0.000 2.166 57 K HA 0.088 4.195 4.320 -0.354 0.000 0.201 57 K C 1.106 177.554 176.600 -0.253 0.000 1.052 57 K CA 1.762 57.805 56.287 -0.407 0.000 0.969 57 K CB -0.054 32.172 32.500 -0.456 0.000 0.761 57 K HN 0.086 7.924 8.250 -0.686 0.000 0.459 58 W N -0.712 120.529 121.300 -0.099 0.000 2.462 58 W HA -0.226 4.377 4.660 -0.095 0.000 0.261 58 W C 1.213 177.715 176.519 -0.027 0.000 1.210 58 W CA 0.739 58.036 57.345 -0.079 0.000 1.175 58 W CB -1.431 27.984 29.460 -0.076 0.000 1.137 58 W HN 0.306 8.038 8.180 -0.748 0.000 0.599 59 K N -3.114 117.354 120.400 0.114 0.000 2.515 59 K HA -0.229 4.259 4.320 0.280 0.000 0.196 59 K C 0.864 177.476 176.600 0.020 0.000 1.038 59 K CA 1.507 57.863 56.287 0.115 0.000 0.967 59 K CB -1.356 31.160 32.500 0.027 0.000 0.780 59 K HN -0.384 7.730 8.250 -0.008 0.131 0.483 60 R N -3.508 116.971 120.500 -0.035 0.000 2.240 60 R HA -0.094 4.196 4.340 -0.085 0.000 0.203 60 R C 0.393 176.664 176.300 -0.049 0.000 1.011 60 R CA 1.639 57.699 56.100 -0.067 0.000 1.007 60 R CB 0.460 30.705 30.300 -0.092 0.000 0.911 60 R HN 0.281 8.316 8.270 -0.025 0.220 0.468 61 R N -3.788 116.689 120.500 -0.039 0.000 2.527 61 R HA 0.186 4.490 4.340 -0.153 -0.056 0.402 61 R C -2.170 174.051 176.300 -0.132 0.000 0.933 61 R CA -1.181 54.823 56.100 -0.160 0.000 1.171 61 R CB 1.683 31.808 30.300 -0.292 0.000 1.612 61 R HN -0.224 7.886 8.270 0.035 0.180 0.546 62 Y N 1.703 121.953 120.300 -0.083 0.000 2.549 62 Y HA 0.674 5.474 4.550 0.040 -0.226 0.339 62 Y C -1.487 174.451 175.900 0.064 0.000 1.053 62 Y CA -1.503 56.612 58.100 0.026 0.000 1.105 62 Y CB 3.351 41.876 38.460 0.110 0.000 1.258 62 Y HN -0.314 7.939 8.280 0.144 0.113 0.478 63 C N 5.628 124.365 119.300 -0.939 0.000 2.364 63 C HA 0.332 4.681 4.460 -0.186 0.000 0.324 63 C C -0.854 173.851 174.990 -0.476 0.000 1.234 63 C CA -1.405 57.319 59.018 -0.490 0.000 1.417 63 C CB 1.597 29.154 27.740 -0.304 0.000 2.101 63 C HN 0.533 7.636 8.230 -1.880 0.000 0.466 64 K N 5.800 126.193 120.400 -0.010 0.000 2.458 64 K HA -0.038 4.586 4.320 0.508 0.000 0.194 64 K C 0.567 177.207 176.600 0.068 0.000 1.024 64 K CA 1.296 57.721 56.287 0.230 0.000 1.108 64 K CB -0.318 32.320 32.500 0.230 0.000 0.846 64 K HN 0.466 8.728 8.250 0.020 0.000 0.518 65 K N -2.125 118.204 120.400 -0.118 0.000 2.244 65 K HA 0.045 4.233 4.320 -0.221 0.000 0.200 65 K C 0.750 177.193 176.600 -0.262 0.000 1.052 65 K CA 1.640 57.794 56.287 -0.222 0.000 0.980 65 K CB 0.401 32.708 32.500 -0.321 0.000 0.838 65 K HN -0.085 7.983 8.250 -0.137 0.100 0.481 66 C N -4.677 114.442 119.300 -0.301 0.000 3.911 66 C HA 0.351 4.533 4.460 -0.463 0.000 0.318 66 C C -1.002 173.773 174.990 -0.358 0.000 1.643 66 C CA -0.958 57.843 59.018 -0.361 0.000 1.845 66 C CB 1.102 28.754 27.740 -0.147 0.000 2.981 66 C HN -0.129 7.958 8.230 -0.237 0.000 0.656 67 H N -0.190 118.750 119.070 -0.217 0.000 3.766 67 H HA -0.406 3.816 4.556 -0.786 -0.138 0.272 67 H C -1.851 173.365 175.328 -0.187 0.000 0.687 67 H CA 0.591 56.475 56.048 -0.273 0.000 0.794 67 H CB -1.446 28.354 29.762 0.063 0.000 1.335 67 H HN -0.071 7.984 8.280 -0.230 0.086 0.304 68 A N 1.119 123.859 122.820 -0.133 0.000 2.375 68 A HA 0.158 4.569 4.320 0.152 0.000 0.299 68 A C -2.946 174.821 177.584 0.305 0.000 1.044 68 A CA -0.326 51.764 52.037 0.090 0.000 0.585 68 A CB 2.430 21.450 19.000 0.032 0.000 1.438 68 A HN -0.095 7.688 8.150 -0.611 0.000 0.574 69 F N -0.477 119.436 119.950 -0.062 0.000 2.430 69 F HA 0.750 5.344 4.527 -0.144 -0.153 0.362 69 F C -0.816 174.593 175.800 -0.650 0.000 1.103 69 F CA -1.929 55.911 58.000 -0.266 0.000 1.045 69 F CB 1.278 40.128 39.000 -0.250 0.000 1.276 69 F HN 0.221 8.695 8.300 0.289 0.000 0.444 70 L N 5.922 126.884 121.223 -0.434 0.000 2.331 70 L HA 0.363 4.495 4.340 -0.347 0.000 0.275 70 L C -1.599 175.010 176.870 -0.435 0.000 1.022 70 L CA -2.088 52.528 54.840 -0.374 0.000 0.812 70 L CB 1.536 43.520 42.059 -0.126 0.000 1.257 70 L HN 1.272 9.167 8.230 -0.318 0.145 0.435 71 V N 1.395 121.162 119.914 -0.245 0.000 2.443 71 V HA 0.304 4.329 4.120 -0.159 0.000 0.293 71 V C -2.327 173.778 176.094 0.018 0.000 1.021 71 V CA -3.814 58.425 62.300 -0.101 0.000 0.848 71 V CB 2.326 34.180 31.823 0.051 0.000 0.998 71 V HN 0.169 8.316 8.190 -0.072 0.000 0.424 72 P HA -0.417 4.091 4.420 0.026 -0.072 0.260 72 P C 0.417 177.745 177.300 0.047 0.000 1.172 72 P CA 0.994 64.109 63.100 0.025 0.000 0.760 72 P CB -0.468 31.241 31.700 0.016 0.000 0.773 73 G N 4.127 112.958 108.800 0.052 0.000 2.279 73 G HA2 -0.346 3.642 3.960 0.046 0.000 0.223 73 G HA3 -0.346 3.646 3.960 0.054 0.000 0.223 73 G C -0.459 174.484 174.900 0.071 0.000 1.015 73 G CA 0.036 45.169 45.100 0.056 0.000 0.621 73 G HN 0.684 9.003 8.290 0.048 0.000 0.506 74 I N 1.447 122.079 120.570 0.103 0.000 4.056 74 I HA 0.045 4.271 4.170 0.095 0.000 0.232 74 I C -0.962 175.235 176.117 0.135 0.000 1.031 74 I CA 1.188 62.566 61.300 0.131 0.000 1.571 74 I CB 1.179 39.310 38.000 0.219 0.000 1.470 74 I HN 0.101 8.180 8.210 0.107 0.195 0.463 75 N N -2.659 116.159 118.700 0.196 0.000 2.235 75 N HA 0.200 5.011 4.740 0.119 0.000 0.231 75 N C -1.813 173.757 175.510 0.099 0.000 1.177 75 N CA -0.635 52.514 53.050 0.166 0.000 0.874 75 N CB 2.054 40.708 38.487 0.280 0.000 1.097 75 N HN -0.458 8.076 8.380 0.255 0.000 0.518 76 A N -1.910 120.953 122.820 0.071 0.000 2.566 76 A HA 0.566 4.905 4.320 0.032 0.000 0.292 76 A C -2.306 175.299 177.584 0.036 0.000 1.112 76 A CA -1.064 50.993 52.037 0.034 0.000 0.707 76 A CB 3.480 22.476 19.000 -0.006 0.000 1.302 76 A HN -0.728 7.400 8.150 0.086 0.073 0.409 77 R N -1.222 119.297 120.500 0.032 0.000 2.564 77 R HA 0.550 4.911 4.340 0.035 0.000 0.284 77 R C -2.203 174.120 176.300 0.038 0.000 1.031 77 R CA -0.484 55.638 56.100 0.036 0.000 0.904 77 R CB 3.575 33.897 30.300 0.038 0.000 1.199 77 R HN 0.052 8.340 8.270 0.030 0.000 0.443 78 V N -0.411 119.526 119.914 0.039 0.000 2.638 78 V HA 1.147 5.607 4.120 0.056 -0.307 0.306 78 V C -1.299 174.827 176.094 0.053 0.000 1.052 78 V CA -2.995 59.334 62.300 0.048 0.000 0.885 78 V CB 3.130 34.976 31.823 0.038 0.000 0.999 78 V HN 0.249 8.461 8.190 0.037 0.000 0.424 79 R N 6.949 127.489 120.500 0.066 0.000 2.564 79 R HA 0.467 4.839 4.340 0.054 0.000 0.284 79 R C -2.374 173.975 176.300 0.083 0.000 1.031 79 R CA -0.798 55.340 56.100 0.063 0.000 0.904 79 R CB 3.841 34.173 30.300 0.054 0.000 1.199 79 R HN 0.543 8.748 8.270 0.077 0.110 0.443 80 L N 2.528 123.794 121.223 0.071 0.000 2.385 80 L HA 1.008 5.633 4.340 0.111 -0.219 0.273 80 L C -0.824 176.064 176.870 0.031 0.000 0.990 80 L CA -1.038 53.848 54.840 0.076 0.000 0.821 80 L CB 2.812 44.924 42.059 0.089 0.000 1.279 80 L HN 0.369 8.630 8.230 0.053 0.000 0.412 81 R N 2.040 122.561 120.500 0.034 0.000 2.673 81 R HA 0.489 4.821 4.340 -0.013 0.000 0.281 81 R C -0.735 175.555 176.300 -0.016 0.000 0.991 81 R CA -1.109 54.996 56.100 0.008 0.000 0.896 81 R CB 3.070 33.390 30.300 0.033 0.000 1.201 81 R HN -0.088 8.222 8.270 0.067 0.000 0.457 82 Q N 2.659 122.433 119.800 -0.044 0.000 2.179 82 Q HA 0.130 4.413 4.340 -0.095 0.000 0.174 82 Q C -0.585 175.399 176.000 -0.027 0.000 1.044 82 Q CA -0.494 55.270 55.803 -0.064 0.000 1.105 82 Q CB 0.927 29.616 28.738 -0.082 0.000 1.213 82 Q HN 0.193 8.438 8.270 -0.043 0.000 0.574 83 K N -0.449 119.933 120.400 -0.030 0.000 3.493 83 K HA -0.242 4.072 4.320 -0.010 0.000 0.735 83 K C -1.855 174.749 176.600 0.008 0.000 1.091 83 K CA -0.041 56.242 56.287 -0.006 0.000 1.154 83 K CB -0.445 32.060 32.500 0.010 0.000 2.332 83 K HN 0.417 8.639 8.250 -0.048 0.000 0.339 84 R N 2.197 122.693 120.500 -0.005 0.000 2.388 84 R HA -0.217 4.125 4.340 0.003 0.000 0.344 84 R C -1.592 174.710 176.300 0.002 0.000 1.043 84 R CA 0.255 56.362 56.100 0.011 0.000 0.776 84 R CB -0.471 29.851 30.300 0.038 0.000 2.324 84 R HN 0.270 8.530 8.270 -0.018 0.000 0.479 85 M N -1.771 117.793 119.600 -0.060 0.000 3.958 85 M HA -0.273 4.125 4.480 -0.136 0.000 0.158 85 M C -2.434 173.556 176.300 -0.517 0.000 1.517 85 M CA -0.667 54.530 55.300 -0.172 0.000 1.070 85 M CB -0.777 31.804 32.600 -0.032 0.000 1.339 85 M HN 0.243 8.505 8.290 -0.047 0.000 0.286 86 P HA 0.087 4.549 4.420 -0.232 -0.181 0.267 86 P C -1.379 175.585 177.300 -0.560 0.000 1.200 86 P CA -0.108 62.787 63.100 -0.342 0.000 0.772 86 P CB 0.862 32.451 31.700 -0.185 0.000 0.855 87 H N -0.297 118.829 119.070 0.094 0.000 2.679 87 H HA 0.337 4.978 4.556 0.142 0.000 0.360 87 H C -1.653 173.753 175.328 0.129 0.000 1.105 87 H CA -0.998 55.118 56.048 0.114 0.000 1.196 87 H CB 3.997 33.801 29.762 0.071 0.000 1.636 87 H HN -0.130 8.153 8.280 0.005 0.000 0.531 88 I N 2.938 123.675 120.570 0.278 0.000 2.385 88 I HA 0.422 4.896 4.170 0.187 -0.192 0.294 88 I C -1.307 174.923 176.117 0.189 0.000 0.988 88 I CA -1.675 59.758 61.300 0.221 0.000 1.265 88 I CB 2.729 40.867 38.000 0.231 0.000 1.388 88 I HN 0.147 8.428 8.210 0.307 0.114 0.480 89 V N 7.915 127.913 119.914 0.139 0.000 2.370 89 V HA 0.377 4.696 4.120 0.119 -0.128 0.283 89 V C -1.571 174.583 176.094 0.099 0.000 1.023 89 V CA -1.163 61.204 62.300 0.112 0.000 0.857 89 V CB 1.250 33.124 31.823 0.085 0.000 0.985 89 V HN 0.996 9.123 8.190 0.125 0.138 0.443 90 V N 7.721 127.698 119.914 0.105 0.000 2.735 90 V HA 1.084 5.486 4.120 0.069 -0.242 0.310 90 V C -2.664 173.479 176.094 0.082 0.000 1.061 90 V CA -3.380 58.972 62.300 0.087 0.000 0.913 90 V CB 3.562 35.442 31.823 0.096 0.000 1.005 90 V HN 0.572 8.726 8.190 0.118 0.107 0.428 91 K N 6.728 127.167 120.400 0.065 0.000 2.542 91 K HA 0.499 4.996 4.320 0.090 -0.123 0.259 91 K C -2.368 174.265 176.600 0.054 0.000 0.932 91 K CA -1.348 54.981 56.287 0.071 0.000 0.820 91 K CB 3.964 36.503 32.500 0.065 0.000 1.345 91 K HN -0.234 8.048 8.250 0.053 0.000 0.432 92 C N 4.985 124.323 119.300 0.064 0.000 2.499 92 C HA 0.127 4.601 4.460 0.023 0.000 0.386 92 C C 0.495 175.510 174.990 0.042 0.000 1.293 92 C CA 0.694 59.737 59.018 0.041 0.000 1.884 92 C CB -0.453 27.309 27.740 0.037 0.000 2.509 92 C HN 0.323 8.613 8.230 0.099 0.000 0.566 93 L N 6.346 127.592 121.223 0.038 0.000 2.558 93 L HA -0.036 4.322 4.340 0.031 0.000 0.225 93 L C 1.374 178.264 176.870 0.033 0.000 1.128 93 L CA 1.804 56.666 54.840 0.037 0.000 0.868 93 L CB -0.219 41.867 42.059 0.045 0.000 1.006 93 L HN 0.333 8.586 8.230 0.038 0.000 0.454 94 E N -0.870 119.350 120.200 0.034 0.000 2.057 94 E HA -0.037 4.330 4.350 0.028 0.000 0.190 94 E C 0.063 176.673 176.600 0.016 0.000 0.969 94 E CA 1.984 58.401 56.400 0.027 0.000 0.812 94 E CB 0.885 30.602 29.700 0.029 0.000 0.777 94 E HN 0.043 8.359 8.360 0.034 0.065 0.455 95 C N -1.392 117.921 119.300 0.022 0.000 2.566 95 C HA 0.376 4.843 4.460 0.012 0.000 0.300 95 C C 0.447 175.465 174.990 0.047 0.000 1.147 95 C CA -3.215 55.822 59.018 0.032 0.000 1.644 95 C CB -0.886 26.883 27.740 0.049 0.000 1.691 95 C HN -0.755 7.489 8.230 0.024 0.000 0.440 96 G N 2.241 111.047 108.800 0.009 0.000 2.317 96 G HA2 -0.333 3.932 3.960 0.023 0.000 0.286 96 G HA3 -0.333 3.613 3.960 -0.024 0.000 0.286 96 G C -1.318 173.558 174.900 -0.041 0.000 0.839 96 G CA 1.181 46.279 45.100 -0.003 0.000 1.389 96 G HN 0.151 8.442 8.290 0.002 0.000 0.344 97 H N 5.255 124.322 119.070 -0.005 0.000 2.529 97 H HA 0.180 4.734 4.556 -0.003 0.000 0.348 97 H C -1.506 173.827 175.328 0.009 0.000 1.079 97 H CA -1.460 54.587 56.048 -0.002 0.000 1.198 97 H CB 4.162 33.919 29.762 -0.007 0.000 1.521 97 H HN -0.631 7.723 8.280 0.124 0.000 0.514 98 I N 4.931 125.610 120.570 0.182 0.000 2.325 98 I HA -0.067 4.162 4.170 0.098 0.000 0.291 98 I C -1.332 174.870 176.117 0.143 0.000 1.019 98 I CA 0.390 61.764 61.300 0.124 0.000 1.302 98 I CB 0.318 38.357 38.000 0.065 0.000 1.401 98 I HN 0.361 8.654 8.210 0.138 0.000 0.485 99 M N 6.552 126.218 119.600 0.109 0.000 2.619 99 M HA 0.355 4.883 4.480 0.080 0.000 0.297 99 M C -1.806 174.552 176.300 0.097 0.000 1.229 99 M CA -1.537 53.821 55.300 0.096 0.000 0.860 99 M CB 4.991 37.654 32.600 0.105 0.000 1.741 99 M HN 0.551 8.901 8.290 0.101 0.000 0.462 100 R N 0.432 120.982 120.500 0.084 0.000 2.837 100 R HA 0.748 5.332 4.340 0.132 -0.164 0.271 100 R C -1.731 174.636 176.300 0.112 0.000 0.993 100 R CA -1.382 54.774 56.100 0.095 0.000 0.931 100 R CB 4.118 34.434 30.300 0.028 0.000 1.206 100 R HN 0.201 8.503 8.270 0.054 0.000 0.474 101 Y N 2.682 123.027 120.300 0.075 0.000 2.325 101 Y HA 0.378 4.957 4.550 0.047 0.000 0.336 101 Y C -2.546 173.413 175.900 0.097 0.000 1.130 101 Y CA -1.584 56.551 58.100 0.060 0.000 1.264 101 Y CB 3.316 41.789 38.460 0.022 0.000 1.128 101 Y HN 0.700 9.035 8.280 0.244 0.092 0.469 102 P HA -0.153 4.568 4.420 0.310 -0.114 0.272 102 P C -1.912 175.508 177.300 0.200 0.000 1.239 102 P CA 0.162 63.409 63.100 0.245 0.000 0.807 102 P CB 0.711 32.523 31.700 0.188 0.000 0.951 103 Y N 0.462 120.772 120.300 0.017 0.000 2.326 103 Y HA 0.127 4.707 4.550 0.051 0.000 0.329 103 Y C -1.302 174.589 175.900 -0.015 0.000 0.973 103 Y CA -0.166 57.939 58.100 0.008 0.000 1.162 103 Y CB 2.426 40.870 38.460 -0.028 0.000 1.147 103 Y HN -0.382 7.970 8.280 0.119 0.000 0.456 104 I N 5.577 126.213 120.570 0.110 0.000 2.466 104 I HA 0.210 4.466 4.170 0.144 0.000 0.289 104 I C -0.563 175.624 176.117 0.116 0.000 1.026 104 I CA -0.526 60.842 61.300 0.113 0.000 1.078 104 I CB 1.541 39.562 38.000 0.036 0.000 1.249 104 I HN 0.187 8.308 8.210 -0.147 0.000 0.429 105 K N 0.000 120.487 120.400 0.144 0.000 2.780 105 K HA 0.000 4.397 4.320 0.128 0.000 0.191 105 K CA 0.000 56.358 56.287 0.118 0.000 0.838 105 K CB 0.000 32.572 32.500 0.119 0.000 1.064 105 K HN 0.000 8.328 8.250 0.130 0.000 0.543