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 2fqh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSEVNIVVNG REAGSKSKGC ALCGATWGDY HADFLGEDLF FCCDICAAEF DATA SEQUENCE MNMMDEAFKH TARHNVDELH IDGNYQLGRN VLLKNGEDRL RFYVKFGPGA DATA SEQUENCE VIKEFKITD 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 4.570 4.480 0.150 0.000 0.227 1 M C 0.000 176.364 176.300 0.107 0.000 1.140 1 M CA 0.000 55.388 55.300 0.147 0.000 0.988 1 M CB 0.000 32.653 32.600 0.088 0.000 1.302 2 S N 3.419 119.195 115.700 0.127 0.000 2.498 2 S HA 0.244 4.743 4.470 0.049 0.000 0.324 2 S C -1.655 172.989 174.600 0.074 0.000 1.071 2 S CA -0.230 58.019 58.200 0.081 0.000 1.113 2 S CB 0.851 64.102 63.200 0.085 0.000 0.976 2 S HN 0.238 8.647 8.310 0.166 0.000 0.462 3 E N 7.731 127.965 120.200 0.057 0.000 2.302 3 E HA 0.209 4.598 4.350 0.065 0.000 0.263 3 E C -3.110 173.522 176.600 0.053 0.000 0.897 3 E CA -0.171 56.263 56.400 0.057 0.000 0.809 3 E CB 2.920 32.650 29.700 0.050 0.000 1.270 3 E HN 0.221 8.610 8.360 0.047 0.000 0.410 4 V N 7.113 127.064 119.914 0.061 0.000 2.447 4 V HA 0.261 4.416 4.120 0.058 0.000 0.292 4 V C -2.397 173.743 176.094 0.076 0.000 1.021 4 V CA -0.884 61.454 62.300 0.064 0.000 0.850 4 V CB 2.732 34.592 31.823 0.061 0.000 1.005 4 V HN 0.059 8.290 8.190 0.067 0.000 0.426 5 N N 7.290 126.034 118.700 0.073 0.000 2.430 5 N HA 0.325 5.121 4.740 0.094 0.000 0.290 5 N C -2.275 173.280 175.510 0.075 0.000 1.063 5 N CA -1.051 52.048 53.050 0.082 0.000 0.883 5 N CB 3.151 41.687 38.487 0.080 0.000 1.465 5 N HN -0.270 8.148 8.380 0.064 0.000 0.493 6 I N 2.951 123.572 120.570 0.085 0.000 2.545 6 I HA 0.318 4.528 4.170 0.067 0.000 0.292 6 I C -2.251 173.911 176.117 0.075 0.000 1.040 6 I CA -0.906 60.442 61.300 0.080 0.000 1.068 6 I CB 4.110 42.168 38.000 0.096 0.000 1.251 6 I HN 0.024 8.292 8.210 0.098 0.000 0.424 7 V N 4.616 124.565 119.914 0.059 0.000 2.569 7 V HA 0.342 4.494 4.120 0.053 0.000 0.301 7 V C -2.844 173.274 176.094 0.039 0.000 1.044 7 V CA -1.442 60.887 62.300 0.047 0.000 0.874 7 V CB 2.637 34.482 31.823 0.036 0.000 1.002 7 V HN -0.134 8.087 8.190 0.052 0.000 0.424 8 V N 7.310 127.250 119.914 0.043 0.000 2.487 8 V HA 0.252 4.386 4.120 0.025 0.000 0.298 8 V C -1.774 174.338 176.094 0.031 0.000 1.028 8 V CA -1.944 60.377 62.300 0.036 0.000 0.860 8 V CB 1.453 33.304 31.823 0.048 0.000 0.991 8 V HN 0.292 8.513 8.190 0.051 0.000 0.427 9 N N 7.027 125.736 118.700 0.015 0.000 2.479 9 N HA 0.001 4.767 4.740 0.043 0.000 0.261 9 N C -0.030 175.492 175.510 0.020 0.000 0.979 9 N CA -0.411 52.647 53.050 0.014 0.000 0.930 9 N CB 0.683 39.143 38.487 -0.045 0.000 1.172 9 N HN 0.245 8.626 8.380 0.003 0.000 0.499 10 G N 5.551 114.385 108.800 0.057 0.000 2.350 10 G HA2 -0.450 3.551 3.960 0.069 0.000 0.298 10 G HA3 -0.450 3.556 3.960 0.077 0.000 0.298 10 G C -0.638 174.283 174.900 0.035 0.000 1.037 10 G CA 0.455 45.592 45.100 0.062 0.000 1.074 10 G HN 0.607 8.941 8.290 0.073 0.000 0.511 11 R N -3.997 116.521 120.500 0.029 0.000 3.109 11 R HA -0.438 3.910 4.340 0.014 0.000 0.241 11 R C -1.974 174.324 176.300 -0.003 0.000 0.882 11 R CA 0.567 56.675 56.100 0.012 0.000 0.604 11 R CB -1.757 28.549 30.300 0.009 0.000 1.040 11 R HN 0.071 8.363 8.270 0.037 0.000 0.480 12 E N -1.546 118.653 120.200 -0.003 0.000 2.319 12 E HA 0.034 4.376 4.350 -0.015 0.000 0.268 12 E C -0.583 176.006 176.600 -0.020 0.000 1.050 12 E CA -0.355 56.037 56.400 -0.013 0.000 0.878 12 E CB 0.785 30.476 29.700 -0.016 0.000 1.066 12 E HN -0.367 7.996 8.360 0.004 0.000 0.406 13 A N 1.896 124.700 122.820 -0.027 0.000 2.389 13 A HA 0.340 4.646 4.320 -0.024 0.000 0.293 13 A C -1.030 176.544 177.584 -0.017 0.000 1.186 13 A CA -1.290 50.730 52.037 -0.028 0.000 0.828 13 A CB 2.355 21.325 19.000 -0.050 0.000 1.369 13 A HN -0.079 8.054 8.150 -0.027 0.000 0.446 14 G N -3.481 105.314 108.800 -0.009 0.000 3.246 14 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.218 14 G HA3 -0.161 3.797 3.960 -0.002 0.000 0.218 14 G C -0.597 174.311 174.900 0.012 0.000 0.978 14 G CA -0.008 45.092 45.100 -0.000 0.000 0.825 14 G HN 0.524 8.810 8.290 -0.007 0.000 0.546 15 S N 0.640 116.349 115.700 0.014 0.000 2.719 15 S HA 0.316 4.800 4.470 0.024 0.000 0.285 15 S C 0.878 175.498 174.600 0.034 0.000 1.137 15 S CA -1.386 56.828 58.200 0.023 0.000 1.012 15 S CB 1.749 64.963 63.200 0.023 0.000 1.134 15 S HN -0.512 7.803 8.310 0.008 0.000 0.544 16 K N -0.364 120.058 120.400 0.037 0.000 2.504 16 K HA 0.064 4.420 4.320 0.060 0.000 0.199 16 K C 1.130 177.750 176.600 0.035 0.000 1.028 16 K CA 0.114 56.426 56.287 0.043 0.000 1.164 16 K CB -0.765 31.756 32.500 0.036 0.000 0.877 16 K HN 0.666 8.935 8.250 0.033 0.000 0.508 17 S N -0.723 114.995 115.700 0.030 0.000 2.474 17 S HA -0.217 4.425 4.470 0.037 -0.149 0.235 17 S C 0.623 175.233 174.600 0.017 0.000 0.997 17 S CA 2.580 60.796 58.200 0.027 0.000 0.949 17 S CB 0.175 63.387 63.200 0.020 0.000 0.766 17 S HN 0.069 8.289 8.310 0.027 0.107 0.517 18 K N -0.202 120.210 120.400 0.021 0.000 2.001 18 K HA -0.168 4.125 4.320 -0.044 0.000 0.214 18 K C 1.075 177.721 176.600 0.077 0.000 1.050 18 K CA 2.274 58.577 56.287 0.026 0.000 0.934 18 K CB -0.072 32.481 32.500 0.087 0.000 0.718 18 K HN -0.791 7.429 8.250 0.032 0.049 0.443 19 G N -3.702 105.120 108.800 0.038 0.000 2.751 19 G HA2 -0.003 3.996 3.960 -0.002 0.000 0.142 19 G HA3 -0.003 3.913 3.960 -0.074 0.000 0.142 19 G C -0.931 173.990 174.900 0.035 0.000 1.783 19 G CA 0.061 45.158 45.100 -0.004 0.000 1.018 19 G HN -0.605 7.699 8.290 0.022 0.000 0.474 20 C N -1.691 117.610 119.300 0.001 0.000 2.668 20 C HA 0.371 5.027 4.460 0.065 -0.158 0.355 20 C C 1.254 176.260 174.990 0.028 0.000 1.277 20 C CA -1.099 57.935 59.018 0.026 0.000 1.787 20 C CB 2.979 30.718 27.740 -0.001 0.000 2.233 20 C HN -0.394 7.717 8.230 -0.033 0.099 0.495 21 A N 2.256 125.103 122.820 0.045 0.000 1.897 21 A HA -0.145 4.203 4.320 0.046 0.000 0.215 21 A C 1.008 178.601 177.584 0.015 0.000 1.181 21 A CA 2.462 54.523 52.037 0.041 0.000 0.620 21 A CB 0.123 19.157 19.000 0.056 0.000 0.821 21 A HN 0.314 8.500 8.150 0.060 0.000 0.443 22 L N -2.083 119.141 121.223 0.001 0.000 1.976 22 L HA -0.227 4.107 4.340 -0.010 0.000 0.209 22 L C -0.424 176.436 176.870 -0.016 0.000 1.071 22 L CA 2.333 57.166 54.840 -0.012 0.000 0.746 22 L CB 0.297 42.342 42.059 -0.022 0.000 0.890 22 L HN -0.254 7.977 8.230 0.002 0.000 0.432 23 C N -5.436 113.849 119.300 -0.025 0.000 3.086 23 C HA 0.159 4.604 4.460 -0.025 0.000 0.311 23 C C -1.349 173.608 174.990 -0.055 0.000 1.260 23 C CA -1.241 57.755 59.018 -0.036 0.000 1.426 23 C CB 3.303 31.017 27.740 -0.043 0.000 1.826 23 C HN -0.252 7.961 8.230 -0.029 0.000 0.474 24 G N 0.788 109.550 108.800 -0.063 0.000 2.873 24 G HA2 0.226 4.185 3.960 -0.113 0.000 0.340 24 G HA3 0.226 4.144 3.960 -0.070 0.000 0.340 24 G C -1.396 173.392 174.900 -0.187 0.000 1.171 24 G CA -0.469 44.569 45.100 -0.105 0.000 1.113 24 G HN 0.257 8.519 8.290 -0.047 0.000 0.471 25 A N 5.031 127.693 122.820 -0.262 0.000 2.169 25 A HA 0.274 4.433 4.320 -0.268 0.000 0.210 25 A C -0.092 177.052 177.584 -0.733 0.000 1.168 25 A CA 0.865 52.694 52.037 -0.346 0.000 0.813 25 A CB 0.535 19.395 19.000 -0.234 0.000 0.861 25 A HN 0.384 8.395 8.150 -0.232 0.000 0.481 26 T N -1.337 112.755 114.554 -0.769 0.000 2.883 26 T HA 0.252 3.371 4.350 -2.052 0.000 0.284 26 T C -2.090 172.060 174.700 -0.916 0.000 1.041 26 T CA -1.350 60.077 62.100 -1.122 0.000 1.007 26 T CB 2.049 70.609 68.868 -0.513 0.000 1.220 26 T HN -0.594 7.358 8.240 -0.481 0.000 0.552 27 W N -1.423 119.950 121.300 0.123 0.000 3.029 27 W HA 0.303 5.013 4.660 0.083 0.000 0.339 27 W C -1.381 175.255 176.519 0.195 0.000 1.198 27 W CA -1.492 55.917 57.345 0.107 0.000 1.148 27 W CB 2.276 31.758 29.460 0.036 0.000 1.451 27 W HN -0.105 8.124 8.180 0.081 0.000 0.564 28 G N -1.791 107.129 108.800 0.199 0.000 2.196 28 G HA2 -0.126 3.574 3.960 -0.433 0.000 0.215 28 G HA3 -0.126 3.876 3.960 0.070 0.000 0.215 28 G C -1.674 172.851 174.900 -0.624 0.000 1.640 28 G CA -0.098 44.869 45.100 -0.222 0.000 0.946 28 G HN -0.048 8.315 8.290 0.121 0.000 0.710 29 D N 1.109 121.058 120.400 -0.752 0.000 2.398 29 D HA 0.118 4.499 4.640 -0.431 0.000 0.210 29 D C 0.139 176.163 176.300 -0.461 0.000 1.094 29 D CA -1.127 52.563 54.000 -0.515 0.000 0.839 29 D CB 0.282 40.876 40.800 -0.343 0.000 0.963 29 D HN 0.180 7.921 8.370 -1.047 0.000 0.506 30 Y N -1.834 118.284 120.300 -0.304 0.000 2.241 30 Y HA -0.262 4.217 4.550 -0.118 0.000 0.286 30 Y C 0.830 176.600 175.900 -0.217 0.000 1.166 30 Y CA 0.784 58.766 58.100 -0.197 0.000 1.203 30 Y CB -0.655 37.733 38.460 -0.119 0.000 0.977 30 Y HN -0.185 7.343 8.280 -1.170 0.050 0.529 31 H N -1.389 117.431 119.070 -0.416 0.000 2.497 31 H HA 0.105 4.532 4.556 -0.216 0.000 0.331 31 H C -1.309 173.836 175.328 -0.305 0.000 1.457 31 H CA -0.827 54.994 56.048 -0.378 0.000 1.459 31 H CB 2.156 31.597 29.762 -0.535 0.000 1.728 31 H HN -0.653 7.254 8.280 -0.594 0.017 0.691 32 A N -1.483 121.159 122.820 -0.296 0.000 2.269 32 A HA 0.170 4.410 4.320 -0.132 0.000 0.319 32 A C -2.065 175.388 177.584 -0.218 0.000 1.110 32 A CA -0.953 50.981 52.037 -0.172 0.000 0.847 32 A CB 1.979 20.969 19.000 -0.017 0.000 1.161 32 A HN 0.156 7.985 8.150 -0.536 0.000 0.497 33 D N -2.902 117.367 120.400 -0.218 0.000 2.819 33 D HA 0.502 5.027 4.640 -0.390 -0.119 0.232 33 D C -1.690 174.490 176.300 -0.201 0.000 1.160 33 D CA -1.428 52.414 54.000 -0.263 0.000 0.858 33 D CB 3.555 44.301 40.800 -0.090 0.000 1.610 33 D HN -0.239 8.061 8.370 -0.117 0.000 0.481 34 F N -2.365 117.682 119.950 0.162 0.000 2.324 34 F HA 0.218 4.835 4.527 0.150 0.000 0.306 34 F C 1.962 177.827 175.800 0.108 0.000 1.179 34 F CA -0.885 57.195 58.000 0.134 0.000 1.081 34 F CB 1.006 40.073 39.000 0.112 0.000 1.380 34 F HN -0.642 7.509 8.300 -0.248 0.000 0.512 35 L N -2.886 118.530 121.223 0.320 0.000 2.447 35 L HA -0.244 4.198 4.340 0.170 0.000 0.225 35 L C 0.529 177.501 176.870 0.170 0.000 1.148 35 L CA 1.795 56.755 54.840 0.199 0.000 0.808 35 L CB -1.015 41.146 42.059 0.170 0.000 0.928 35 L HN 0.493 8.936 8.230 0.354 0.000 0.448 36 G N -3.901 105.029 108.800 0.216 0.000 3.210 36 G HA2 -0.091 3.943 3.960 0.122 0.000 0.220 36 G HA3 -0.091 3.981 3.960 0.186 0.000 0.220 36 G C -0.768 174.216 174.900 0.139 0.000 1.200 36 G CA -0.849 44.351 45.100 0.166 0.000 0.834 36 G HN -0.418 7.999 8.290 0.318 0.063 0.524 37 E N -2.848 117.427 120.200 0.126 0.000 2.024 37 E HA -0.486 3.908 4.350 0.073 0.000 0.171 37 E C -1.981 174.666 176.600 0.079 0.000 1.417 37 E CA 0.564 57.014 56.400 0.084 0.000 0.650 37 E CB -2.949 26.788 29.700 0.063 0.000 1.044 37 E HN -0.448 7.880 8.360 0.138 0.115 0.308 38 D N -5.670 114.788 120.400 0.097 0.000 2.661 38 D HA 0.240 4.999 4.640 0.072 -0.075 0.228 38 D C -2.606 173.751 176.300 0.095 0.000 1.210 38 D CA -1.041 53.020 54.000 0.101 0.000 0.826 38 D CB 3.233 44.116 40.800 0.138 0.000 1.542 38 D HN -0.613 7.822 8.370 0.108 0.000 0.447 39 L N -1.247 120.038 121.223 0.103 0.000 2.333 39 L HA 0.460 4.839 4.340 0.065 0.000 0.280 39 L C -0.506 176.482 176.870 0.197 0.000 1.004 39 L CA -0.722 54.183 54.840 0.108 0.000 0.820 39 L CB 3.594 45.688 42.059 0.059 0.000 1.247 39 L HN -0.068 8.221 8.230 0.099 0.000 0.416 40 F N 2.130 122.138 119.950 0.097 0.000 2.668 40 F HA 0.400 4.949 4.527 0.037 0.000 0.297 40 F C -1.247 174.535 175.800 -0.029 0.000 1.124 40 F CA -1.366 56.673 58.000 0.065 0.000 1.353 40 F CB 0.223 39.300 39.000 0.128 0.000 0.992 40 F HN 0.461 8.904 8.300 0.240 0.000 0.524 41 F N -0.912 118.584 119.950 -0.758 0.000 2.749 41 F HA 0.260 4.060 4.527 -1.211 0.000 0.300 41 F C -0.263 175.280 175.800 -0.428 0.000 1.103 41 F CA -1.517 55.889 58.000 -0.990 0.000 1.342 41 F CB -0.344 37.937 39.000 -1.198 0.000 1.098 41 F HN -0.564 7.684 8.300 0.048 0.080 0.586 42 C N 0.241 119.116 119.300 -0.709 0.000 2.684 42 C HA -0.217 3.571 4.460 -1.120 0.000 0.283 42 C C 0.640 175.408 174.990 -0.370 0.000 1.346 42 C CA 1.400 59.976 59.018 -0.736 0.000 1.707 42 C CB 1.191 28.656 27.740 -0.458 0.000 2.137 42 C HN -0.202 7.843 8.230 -0.238 0.043 0.544 43 C N -0.196 118.984 119.300 -0.200 0.000 2.370 43 C HA -0.006 4.371 4.460 -0.138 0.000 0.348 43 C C -0.302 174.664 174.990 -0.041 0.000 1.477 43 C CA 1.263 60.212 59.018 -0.115 0.000 2.302 43 C CB 2.040 29.730 27.740 -0.083 0.000 2.220 43 C HN 0.025 8.169 8.230 -0.143 0.000 0.625 44 D N -2.933 117.490 120.400 0.038 0.000 3.076 44 D HA -0.311 4.489 4.640 0.268 0.000 0.218 44 D C -1.358 174.979 176.300 0.063 0.000 1.156 44 D CA 2.019 56.113 54.000 0.158 0.000 0.921 44 D CB -1.833 39.110 40.800 0.238 0.000 1.113 44 D HN 0.266 8.661 8.370 0.041 0.000 0.418 45 I N -2.983 117.592 120.570 0.007 0.000 2.962 45 I HA -0.062 4.095 4.170 -0.022 0.000 0.246 45 I C 0.852 176.940 176.117 -0.049 0.000 1.091 45 I CA 1.320 62.606 61.300 -0.024 0.000 1.469 45 I CB -0.005 37.977 38.000 -0.030 0.000 1.324 45 I HN 0.161 8.322 8.210 -0.003 0.048 0.461 46 C N -1.769 117.505 119.300 -0.043 0.000 2.673 46 C HA 0.048 4.466 4.460 -0.070 0.000 0.264 46 C C -0.487 174.475 174.990 -0.045 0.000 1.304 46 C CA -1.961 57.025 59.018 -0.053 0.000 1.727 46 C CB 0.563 28.276 27.740 -0.044 0.000 1.932 46 C HN -0.310 7.899 8.230 -0.035 0.000 0.563 47 A N -0.897 121.915 122.820 -0.013 0.000 2.269 47 A HA 0.148 4.479 4.320 0.019 0.000 0.319 47 A C -1.105 176.503 177.584 0.040 0.000 1.110 47 A CA -1.146 50.912 52.037 0.035 0.000 0.847 47 A CB 1.209 20.259 19.000 0.083 0.000 1.161 47 A HN -0.824 7.360 8.150 -0.002 -0.035 0.497 48 A N -0.791 122.094 122.820 0.108 0.000 2.740 48 A HA -0.267 4.324 4.320 0.307 -0.087 0.291 48 A C -0.955 176.507 177.584 -0.202 0.000 1.432 48 A CA 0.676 52.782 52.037 0.115 0.000 0.728 48 A CB -2.067 17.022 19.000 0.149 0.000 1.091 48 A HN 0.292 8.627 8.150 0.146 -0.097 0.431 49 E N -0.629 119.469 120.200 -0.170 0.000 2.349 49 E HA -0.024 3.968 4.350 -0.597 0.000 0.265 49 E C 0.463 176.934 176.600 -0.215 0.000 1.064 49 E CA -0.938 55.268 56.400 -0.323 0.000 0.886 49 E CB 0.903 30.509 29.700 -0.157 0.000 1.036 49 E HN -0.108 8.229 8.360 -0.038 0.000 0.413 50 F N -0.119 119.772 119.950 -0.098 0.000 2.765 50 F HA 0.098 4.516 4.527 -0.182 0.000 0.302 50 F C 0.783 176.531 175.800 -0.087 0.000 1.111 50 F CA -0.648 57.276 58.000 -0.126 0.000 1.359 50 F CB 0.002 38.931 39.000 -0.119 0.000 1.097 50 F HN 0.325 8.350 8.300 -0.457 0.000 0.577 51 M N -2.716 116.921 119.600 0.061 0.000 2.426 51 M HA -0.286 4.217 4.480 0.038 0.000 0.261 51 M C -0.169 176.149 176.300 0.029 0.000 1.068 51 M CA 1.040 56.359 55.300 0.031 0.000 1.066 51 M CB -0.702 31.898 32.600 0.000 0.000 1.399 51 M HN -0.128 8.094 8.290 -0.004 0.065 0.449 52 N N -4.274 114.446 118.700 0.033 0.000 2.495 52 N HA 0.139 4.895 4.740 0.027 0.000 0.294 52 N C -0.854 174.664 175.510 0.013 0.000 1.276 52 N CA -0.681 52.384 53.050 0.026 0.000 0.973 52 N CB 0.748 39.254 38.487 0.031 0.000 1.143 52 N HN -0.789 7.566 8.380 0.040 0.049 0.589 53 M N 0.197 119.805 119.600 0.013 0.000 2.255 53 M HA 0.096 4.573 4.480 -0.006 0.000 0.336 53 M C 1.571 177.857 176.300 -0.023 0.000 1.135 53 M CA 0.050 55.351 55.300 0.002 0.000 1.145 53 M CB 1.351 33.964 32.600 0.022 0.000 1.473 53 M HN 0.319 8.625 8.290 0.028 0.000 0.462 54 M N 2.449 122.025 119.600 -0.040 0.000 2.144 54 M HA -0.416 3.965 4.480 -0.166 0.000 0.260 54 M C 0.981 177.272 176.300 -0.015 0.000 1.067 54 M CA 3.674 58.922 55.300 -0.087 0.000 1.095 54 M CB -1.669 30.884 32.600 -0.078 0.000 1.365 54 M HN 0.550 8.822 8.290 -0.030 0.000 0.406 55 D N -2.996 117.469 120.400 0.108 0.000 2.172 55 D HA -0.380 4.560 4.640 0.500 0.000 0.196 55 D C 1.601 178.017 176.300 0.194 0.000 0.999 55 D CA 3.240 57.381 54.000 0.234 0.000 0.856 55 D CB -1.538 39.337 40.800 0.126 0.000 0.934 55 D HN 0.411 8.818 8.370 0.080 0.011 0.453 56 E N -0.558 119.693 120.200 0.086 0.000 2.114 56 E HA -0.508 3.958 4.350 0.194 0.000 0.199 56 E C 1.952 178.638 176.600 0.143 0.000 1.008 56 E CA 2.693 59.152 56.400 0.098 0.000 0.810 56 E CB -0.540 29.135 29.700 -0.042 0.000 0.739 56 E HN 0.039 8.291 8.360 0.040 0.132 0.456 57 A N -0.822 121.956 122.820 -0.070 0.000 1.855 57 A HA -0.287 4.063 4.320 0.050 0.000 0.215 57 A C 1.953 179.653 177.584 0.193 0.000 1.191 57 A CA 2.836 54.849 52.037 -0.042 0.000 0.613 57 A CB -0.571 18.253 19.000 -0.294 0.000 0.829 57 A HN 0.266 8.212 8.150 -0.160 0.109 0.442 58 F N -1.421 118.611 119.950 0.137 0.000 2.154 58 F HA -0.449 4.170 4.527 0.154 0.000 0.301 58 F C 2.188 178.094 175.800 0.176 0.000 1.087 58 F CA 3.160 61.245 58.000 0.141 0.000 1.274 58 F CB -0.635 38.407 39.000 0.071 0.000 1.009 58 F HN -0.775 7.503 8.300 0.067 0.062 0.485 59 K N -0.495 120.139 120.400 0.391 0.000 2.034 59 K HA -0.492 3.985 4.320 0.262 0.000 0.214 59 K C 1.529 178.299 176.600 0.282 0.000 1.051 59 K CA 3.549 60.020 56.287 0.307 0.000 0.931 59 K CB -0.604 32.071 32.500 0.292 0.000 0.715 59 K HN 0.599 8.882 8.250 0.371 0.190 0.446 60 H N -1.588 117.634 119.070 0.254 0.000 2.289 60 H HA -0.229 4.392 4.556 0.108 0.000 0.294 60 H C 1.927 177.355 175.328 0.167 0.000 1.095 60 H CA 2.764 58.913 56.048 0.168 0.000 1.256 60 H CB -0.611 29.260 29.762 0.181 0.000 1.359 60 H HN -0.498 8.112 8.280 0.550 0.000 0.487 61 T N 0.280 114.752 114.554 -0.137 0.000 2.788 61 T HA -0.395 3.764 4.350 -0.318 0.000 0.268 61 T C 1.013 175.753 174.700 0.068 0.000 1.044 61 T CA 5.510 67.558 62.100 -0.087 0.000 1.139 61 T CB 0.495 69.488 68.868 0.208 0.000 0.867 61 T HN -0.590 7.778 8.240 0.309 0.057 0.454 62 A N 1.506 124.405 122.820 0.131 0.000 1.858 62 A HA -0.312 4.064 4.320 0.094 0.000 0.216 62 A C 1.051 178.680 177.584 0.076 0.000 1.190 62 A CA 2.926 55.030 52.037 0.112 0.000 0.617 62 A CB -0.231 18.856 19.000 0.145 0.000 0.827 62 A HN 0.619 8.656 8.150 0.196 0.231 0.443 63 R N -5.743 114.804 120.500 0.078 0.000 2.319 63 R HA -0.098 4.485 4.340 0.059 -0.208 0.204 63 R C 0.222 176.561 176.300 0.065 0.000 0.954 63 R CA 0.611 56.749 56.100 0.063 0.000 1.066 63 R CB -1.223 29.117 30.300 0.066 0.000 0.991 63 R HN 0.275 8.487 8.270 0.096 0.116 0.486 64 H N -0.524 118.483 119.070 -0.105 0.000 2.343 64 H HA -0.077 4.396 4.556 -0.138 0.000 0.303 64 H C 0.575 175.858 175.328 -0.074 0.000 1.068 64 H CA 1.674 57.634 56.048 -0.146 0.000 1.359 64 H CB 0.837 30.431 29.762 -0.279 0.000 1.402 64 H HN -0.402 7.764 8.280 0.083 0.164 0.515 65 N N -3.556 115.131 118.700 -0.022 0.000 2.724 65 N HA 0.095 4.772 4.740 -0.104 0.000 0.226 65 N C 0.538 176.024 175.510 -0.040 0.000 1.030 65 N CA 1.326 54.324 53.050 -0.088 0.000 1.038 65 N CB 2.230 40.636 38.487 -0.135 0.000 1.475 65 N HN -0.608 7.777 8.380 0.008 0.000 0.472 66 V N -1.491 118.409 119.914 -0.023 0.000 4.219 66 V HA 0.227 4.328 4.120 -0.030 0.000 0.275 66 V C -1.796 174.306 176.094 0.013 0.000 1.240 66 V CA -1.913 60.378 62.300 -0.015 0.000 0.821 66 V CB 0.324 32.136 31.823 -0.019 0.000 1.250 66 V HN -0.400 7.780 8.190 -0.018 0.000 0.428 67 D N -2.607 117.804 120.400 0.017 0.000 2.780 67 D HA 0.164 4.832 4.640 0.046 0.000 0.242 67 D C -1.417 174.900 176.300 0.029 0.000 1.135 67 D CA -0.935 53.086 54.000 0.035 0.000 0.859 67 D CB 1.810 42.639 40.800 0.048 0.000 1.530 67 D HN -0.064 8.308 8.370 0.004 0.000 0.493 68 E N 1.544 121.770 120.200 0.044 0.000 2.331 68 E HA 0.182 4.528 4.350 -0.007 0.000 0.275 68 E C -2.323 174.297 176.600 0.033 0.000 0.895 68 E CA -0.288 56.133 56.400 0.036 0.000 0.753 68 E CB 3.287 33.042 29.700 0.093 0.000 1.216 68 E HN 0.171 8.566 8.360 0.059 0.000 0.434 69 L N 4.383 125.568 121.223 -0.064 0.000 2.436 69 L HA 0.463 4.826 4.340 0.038 0.000 0.268 69 L C -2.449 174.289 176.870 -0.221 0.000 0.974 69 L CA -0.243 54.562 54.840 -0.058 0.000 0.826 69 L CB 2.447 44.481 42.059 -0.041 0.000 1.291 69 L HN 0.168 8.296 8.230 -0.170 0.000 0.406 70 H N 2.328 121.428 119.070 0.050 0.000 2.865 70 H HA 0.414 4.988 4.556 0.030 0.000 0.362 70 H C -1.938 173.424 175.328 0.056 0.000 1.114 70 H CA -0.453 55.621 56.048 0.043 0.000 1.208 70 H CB 4.330 34.115 29.762 0.038 0.000 1.727 70 H HN 0.215 8.581 8.280 0.144 0.000 0.534 71 I N 2.901 123.582 120.570 0.185 0.000 2.499 71 I HA 0.279 4.529 4.170 0.132 0.000 0.288 71 I C -2.687 173.504 176.117 0.123 0.000 1.048 71 I CA -1.559 59.823 61.300 0.137 0.000 1.062 71 I CB 2.409 40.482 38.000 0.121 0.000 1.238 71 I HN 0.135 8.458 8.210 0.189 0.000 0.426 72 D N 8.200 128.661 120.400 0.102 0.000 2.934 72 D HA 0.205 4.894 4.640 0.082 0.000 0.230 72 D C -1.438 174.907 176.300 0.074 0.000 1.204 72 D CA -0.560 53.489 54.000 0.081 0.000 0.873 72 D CB 3.940 44.779 40.800 0.065 0.000 1.645 72 D HN -0.079 8.350 8.370 0.099 0.000 0.502 73 G N 1.291 110.134 108.800 0.071 0.000 2.687 73 G HA2 0.197 4.197 3.960 0.066 0.000 0.301 73 G HA3 0.197 4.203 3.960 0.076 0.000 0.301 73 G C -1.757 173.188 174.900 0.075 0.000 1.416 73 G CA -0.511 44.632 45.100 0.072 0.000 1.005 73 G HN 0.067 8.399 8.290 0.071 0.000 0.509 74 N N 3.386 122.132 118.700 0.077 0.000 2.287 74 N HA 0.009 4.813 4.740 0.107 0.000 0.289 74 N C -1.335 174.247 175.510 0.120 0.000 1.066 74 N CA -1.168 51.940 53.050 0.095 0.000 0.841 74 N CB 2.627 41.155 38.487 0.068 0.000 1.599 74 N HN -0.292 8.127 8.380 0.066 0.000 0.476 75 Y N 2.147 122.457 120.300 0.017 0.000 2.639 75 Y HA -0.148 4.411 4.550 0.016 0.000 0.297 75 Y C -0.175 175.733 175.900 0.013 0.000 1.151 75 Y CA 1.652 59.761 58.100 0.015 0.000 1.335 75 Y CB 0.118 38.586 38.460 0.013 0.000 0.994 75 Y HN 0.658 9.102 8.280 0.273 0.000 0.548 76 Q N -3.336 116.493 119.800 0.049 0.000 2.396 76 Q HA -0.047 4.259 4.340 -0.058 0.000 0.209 76 Q C 0.649 176.629 176.000 -0.033 0.000 0.906 76 Q CA -0.122 55.677 55.803 -0.007 0.000 0.927 76 Q CB 0.124 28.887 28.738 0.042 0.000 1.069 76 Q HN -0.154 8.103 8.270 0.097 0.071 0.523 77 L N -0.839 120.373 121.223 -0.018 0.000 1.963 77 L HA -0.362 3.977 4.340 -0.002 0.000 0.220 77 L C 0.136 176.983 176.870 -0.038 0.000 1.076 77 L CA 2.306 57.138 54.840 -0.014 0.000 0.772 77 L CB 0.383 42.444 42.059 0.004 0.000 0.892 77 L HN -0.381 7.683 8.230 0.005 0.169 0.435 78 G N -6.308 102.448 108.800 -0.072 0.000 2.925 78 G HA2 -0.091 3.807 3.960 -0.103 0.000 0.224 78 G HA3 -0.091 3.838 3.960 -0.051 0.000 0.224 78 G C -1.061 173.786 174.900 -0.088 0.000 1.015 78 G CA -0.723 44.328 45.100 -0.081 0.000 1.026 78 G HN -0.333 7.901 8.290 -0.093 0.000 0.608 79 R N -2.801 117.627 120.500 -0.120 0.000 3.251 79 R HA -0.568 3.716 4.340 -0.093 0.000 0.249 79 R C -1.926 174.350 176.300 -0.040 0.000 0.949 79 R CA 0.930 56.973 56.100 -0.095 0.000 0.645 79 R CB -1.584 28.648 30.300 -0.113 0.000 1.065 79 R HN -0.203 7.973 8.270 -0.156 0.000 0.452 80 N N -1.757 116.931 118.700 -0.021 0.000 2.443 80 N HA 0.166 4.904 4.740 -0.003 0.000 0.269 80 N C -1.183 174.336 175.510 0.016 0.000 0.985 80 N CA -0.484 52.566 53.050 -0.000 0.000 0.921 80 N CB 2.016 40.506 38.487 0.005 0.000 1.195 80 N HN -0.163 8.204 8.380 -0.021 0.000 0.492 81 V N 0.693 120.618 119.914 0.019 0.000 2.350 81 V HA 0.507 4.895 4.120 0.033 -0.248 0.285 81 V C -1.029 175.083 176.094 0.030 0.000 1.014 81 V CA -1.523 60.793 62.300 0.027 0.000 0.831 81 V CB 0.918 32.756 31.823 0.025 0.000 1.000 81 V HN 0.136 8.334 8.190 0.014 0.000 0.433 82 L N 7.396 128.642 121.223 0.038 0.000 2.343 82 L HA 0.446 4.808 4.340 0.037 0.000 0.278 82 L C -1.629 175.267 176.870 0.043 0.000 0.996 82 L CA -1.007 53.859 54.840 0.042 0.000 0.831 82 L CB 1.503 43.594 42.059 0.053 0.000 1.232 82 L HN -0.371 7.885 8.230 0.043 0.000 0.413 83 L N 4.594 125.838 121.223 0.036 0.000 2.316 83 L HA 0.393 4.755 4.340 0.037 0.000 0.280 83 L C -1.092 175.797 176.870 0.032 0.000 1.006 83 L CA -0.738 54.121 54.840 0.032 0.000 0.836 83 L CB 1.180 43.252 42.059 0.023 0.000 1.221 83 L HN 0.363 8.612 8.230 0.032 0.000 0.418 84 K N 7.047 127.469 120.400 0.037 0.000 2.450 84 K HA 0.280 4.618 4.320 0.029 0.000 0.257 84 K C -1.846 174.771 176.600 0.028 0.000 0.953 84 K CA -0.807 55.501 56.287 0.034 0.000 0.844 84 K CB 2.432 34.959 32.500 0.045 0.000 1.103 84 K HN -0.221 8.054 8.250 0.042 0.000 0.429 85 N N 4.464 123.175 118.700 0.018 0.000 2.479 85 N HA 0.140 4.888 4.740 0.013 0.000 0.261 85 N C -1.290 174.222 175.510 0.005 0.000 0.979 85 N CA -0.330 52.726 53.050 0.010 0.000 0.930 85 N CB 2.488 40.977 38.487 0.003 0.000 1.172 85 N HN 0.315 8.705 8.380 0.017 0.000 0.499 86 G N 3.251 112.052 108.800 0.002 0.000 2.502 86 G HA2 0.195 4.283 3.960 -0.006 0.000 0.311 86 G HA3 0.195 4.255 3.960 -0.002 -0.101 0.311 86 G C -1.548 173.339 174.900 -0.022 0.000 1.270 86 G CA -0.434 44.662 45.100 -0.006 0.000 0.948 86 G HN -0.112 8.181 8.290 0.005 0.000 0.487 87 E N 4.678 124.861 120.200 -0.028 0.000 2.155 87 E HA 0.165 4.480 4.350 -0.059 0.000 0.264 87 E C -1.795 174.771 176.600 -0.055 0.000 0.886 87 E CA -1.706 54.666 56.400 -0.046 0.000 0.752 87 E CB 1.622 31.300 29.700 -0.036 0.000 1.133 87 E HN -0.350 8.075 8.360 -0.022 -0.079 0.414 88 D N 2.656 123.001 120.400 -0.092 0.000 2.859 88 D HA 0.065 4.667 4.640 -0.063 0.000 0.223 88 D C -1.839 174.346 176.300 -0.192 0.000 1.218 88 D CA 0.023 53.965 54.000 -0.097 0.000 0.850 88 D CB 2.017 42.776 40.800 -0.067 0.000 1.656 88 D HN -0.050 8.245 8.370 -0.125 0.000 0.484 89 R N 1.936 122.357 120.500 -0.132 0.000 2.692 89 R HA 0.185 4.290 4.340 -0.391 0.000 0.269 89 R C -2.129 174.176 176.300 0.008 0.000 1.030 89 R CA -0.999 55.004 56.100 -0.161 0.000 0.882 89 R CB 2.261 32.499 30.300 -0.104 0.000 1.250 89 R HN 0.171 8.404 8.270 -0.062 0.000 0.465 90 L N 1.664 122.958 121.223 0.118 0.000 2.720 90 L HA 0.441 4.836 4.340 0.092 0.000 0.261 90 L C 0.260 177.252 176.870 0.204 0.000 1.046 90 L CA -1.080 53.858 54.840 0.163 0.000 0.886 90 L CB 4.006 46.190 42.059 0.208 0.000 1.493 90 L HN 0.000 8.334 8.230 0.173 0.000 0.407 91 R N -0.395 120.158 120.500 0.087 0.000 2.170 91 R HA -0.301 4.076 4.340 0.062 0.000 0.242 91 R C 0.880 177.248 176.300 0.113 0.000 1.145 91 R CA 2.976 59.100 56.100 0.040 0.000 0.984 91 R CB -0.069 30.182 30.300 -0.082 0.000 0.869 91 R HN 0.439 8.726 8.270 0.028 0.000 0.455 92 F N -4.157 115.864 119.950 0.119 0.000 2.250 92 F HA -0.245 4.306 4.527 0.040 0.000 0.301 92 F C 0.546 176.388 175.800 0.069 0.000 1.077 92 F CA 1.137 59.188 58.000 0.084 0.000 1.348 92 F CB -0.117 38.942 39.000 0.098 0.000 1.040 92 F HN -0.616 7.790 8.300 0.215 0.024 0.509 93 Y N -1.419 119.023 120.300 0.237 0.000 2.310 93 Y HA -0.043 4.597 4.550 0.150 0.000 0.326 93 Y C -0.023 175.976 175.900 0.165 0.000 1.151 93 Y CA 0.576 58.779 58.100 0.171 0.000 1.195 93 Y CB 1.275 39.828 38.460 0.154 0.000 1.210 93 Y HN -0.163 8.292 8.280 0.551 0.155 0.483 94 V N -1.385 118.689 119.914 0.266 0.000 3.570 94 V HA 0.121 4.375 4.120 0.223 0.000 0.257 94 V C 0.499 176.837 176.094 0.408 0.000 1.272 94 V CA 1.408 63.857 62.300 0.248 0.000 1.079 94 V CB 0.560 32.464 31.823 0.135 0.000 0.829 94 V HN 0.092 8.382 8.190 0.166 0.000 0.454 95 K N 0.647 121.272 120.400 0.376 0.000 2.296 95 K HA -0.072 4.404 4.320 0.260 0.000 0.200 95 K C -0.565 176.107 176.600 0.120 0.000 1.048 95 K CA 0.128 56.575 56.287 0.266 0.000 0.966 95 K CB -0.234 32.356 32.500 0.149 0.000 0.754 95 K HN -0.351 8.104 8.250 0.341 0.000 0.466 96 F N -3.920 116.139 119.950 0.181 0.000 2.346 96 F HA -0.283 4.268 4.527 0.041 0.000 0.178 96 F C -0.975 174.841 175.800 0.027 0.000 1.026 96 F CA -0.613 57.433 58.000 0.077 0.000 0.831 96 F CB -1.733 37.305 39.000 0.063 0.000 0.804 96 F HN -0.283 8.332 8.300 0.561 0.022 0.815 97 G N 1.217 109.891 108.800 -0.210 0.000 2.451 97 G HA2 0.263 3.984 3.960 -0.398 0.000 0.303 97 G HA3 0.263 4.111 3.960 -0.187 0.000 0.303 97 G C -1.348 173.463 174.900 -0.148 0.000 1.166 97 G CA -2.245 42.703 45.100 -0.253 0.000 0.884 97 G HN -0.110 8.097 8.290 -0.139 0.000 0.514 98 P HA -0.006 4.391 4.420 -0.038 0.000 0.241 98 P C -0.306 176.959 177.300 -0.059 0.000 1.191 98 P CA -0.060 63.003 63.100 -0.062 0.000 0.771 98 P CB 0.435 32.106 31.700 -0.049 0.000 0.929 99 G N -0.705 108.050 108.800 -0.076 0.000 2.354 99 G HA2 -0.247 3.675 3.960 -0.065 0.000 0.278 99 G HA3 -0.247 3.671 3.960 -0.071 0.000 0.278 99 G C -1.449 173.428 174.900 -0.038 0.000 0.953 99 G CA -0.109 44.953 45.100 -0.063 0.000 1.346 99 G HN -0.299 7.872 8.290 -0.095 0.062 0.467 100 A N 1.411 124.212 122.820 -0.031 0.000 2.387 100 A HA 0.240 4.549 4.320 -0.019 0.000 0.303 100 A C -0.107 177.471 177.584 -0.010 0.000 1.145 100 A CA -1.514 50.511 52.037 -0.021 0.000 0.801 100 A CB 2.727 21.712 19.000 -0.026 0.000 1.342 100 A HN -0.554 7.576 8.150 -0.034 0.000 0.440 101 V N 0.460 120.367 119.914 -0.011 0.000 2.370 101 V HA -0.514 3.612 4.120 0.011 0.000 0.252 101 V C 1.532 177.633 176.094 0.011 0.000 1.068 101 V CA 3.403 65.701 62.300 -0.003 0.000 1.061 101 V CB -0.276 31.534 31.823 -0.023 0.000 0.656 101 V HN 0.610 8.790 8.190 -0.017 0.000 0.455 102 I N -0.334 120.233 120.570 -0.005 0.000 2.236 102 I HA -0.578 3.600 4.170 0.013 0.000 0.249 102 I C 1.223 177.393 176.117 0.088 0.000 1.102 102 I CA 3.042 64.359 61.300 0.028 0.000 1.365 102 I CB -0.300 37.703 38.000 0.005 0.000 1.051 102 I HN -0.279 7.905 8.210 -0.022 0.012 0.420 103 K N -2.432 117.995 120.400 0.044 0.000 2.044 103 K HA -0.404 3.937 4.320 0.035 0.000 0.210 103 K C 2.723 179.362 176.600 0.064 0.000 1.049 103 K CA 3.089 59.400 56.287 0.039 0.000 0.927 103 K CB -0.804 31.702 32.500 0.010 0.000 0.713 103 K HN 0.476 8.604 8.250 0.018 0.133 0.443 104 E N 0.096 120.341 120.200 0.076 0.000 2.070 104 E HA -0.320 4.063 4.350 0.054 0.000 0.197 104 E C 2.164 178.854 176.600 0.149 0.000 1.004 104 E CA 2.943 59.398 56.400 0.092 0.000 0.805 104 E CB -0.625 29.132 29.700 0.095 0.000 0.744 104 E HN -0.136 8.169 8.360 0.061 0.092 0.451 105 F N 0.074 120.017 119.950 -0.012 0.000 2.161 105 F HA -0.284 4.239 4.527 -0.005 0.000 0.300 105 F C 1.754 177.542 175.800 -0.020 0.000 1.089 105 F CA 2.199 60.193 58.000 -0.011 0.000 1.282 105 F CB -0.262 38.733 39.000 -0.009 0.000 1.010 105 F HN -0.508 7.896 8.300 0.301 0.076 0.485 106 K N -0.906 119.542 120.400 0.080 0.000 2.207 106 K HA -0.439 3.868 4.320 -0.021 0.000 0.208 106 K C 1.714 178.258 176.600 -0.093 0.000 1.046 106 K CA 2.927 59.205 56.287 -0.016 0.000 0.929 106 K CB -0.723 31.778 32.500 0.003 0.000 0.720 106 K HN -0.296 7.909 8.250 0.138 0.127 0.463 107 I N -2.349 118.162 120.570 -0.098 0.000 2.285 107 I HA -0.332 3.739 4.170 -0.163 0.000 0.253 107 I C 1.031 177.053 176.117 -0.158 0.000 1.104 107 I CA 2.685 63.900 61.300 -0.143 0.000 1.372 107 I CB 0.295 38.221 38.000 -0.124 0.000 1.057 107 I HN -0.283 7.758 8.210 -0.048 0.140 0.431 108 T N -4.807 109.609 114.554 -0.231 0.000 3.340 108 T HA 0.128 4.379 4.350 -0.165 0.000 0.272 108 T C 0.574 175.115 174.700 -0.266 0.000 0.965 108 T CA 0.170 62.121 62.100 -0.248 0.000 1.040 108 T CB 1.362 70.050 68.868 -0.300 0.000 1.183 108 T HN -0.008 7.902 8.240 -0.294 0.153 0.478 109 D N 0.000 120.158 120.400 -0.403 0.000 6.856 109 D HA 0.000 4.477 4.640 -0.272 0.000 0.175 109 D CA 0.000 53.852 54.000 -0.246 0.000 0.868 109 D CB 0.000 40.760 40.800 -0.067 0.000 0.688 109 D HN 0.000 7.913 8.370 -0.613 0.089 0.683