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 1ygo_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMSHLDNT MAIRLLPLPV RAQLCAHLDA LDVWQQLATA VKLYPDQVEQ DATA SEQUENCE ISSQKQRGRS ASNEFLNIWG GQYNHTVQTL FALFKKLKLH NAMRLIKDYV DATA SEQUENCE SEDLHKYIPR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N 0.656 116.368 115.700 0.021 0.000 2.658 2 S HA -0.001 4.448 4.470 -0.035 0.000 0.277 2 S C -0.253 174.306 174.600 -0.068 0.000 1.078 2 S CA -0.078 58.114 58.200 -0.014 0.000 1.124 2 S CB 1.212 64.414 63.200 0.004 0.000 1.016 2 S HN 0.062 8.405 8.310 0.055 0.000 0.543 3 H N 3.002 122.061 119.070 -0.018 0.000 2.467 3 H HA 0.157 4.697 4.556 -0.026 0.000 0.326 3 H C -1.258 174.048 175.328 -0.036 0.000 1.094 3 H CA 0.067 56.102 56.048 -0.023 0.000 1.253 3 H CB 0.822 30.579 29.762 -0.009 0.000 1.439 3 H HN -0.256 8.119 8.280 0.158 0.000 0.479 4 M N 4.237 123.853 119.600 0.026 0.000 2.241 4 M HA 0.139 4.636 4.480 0.030 0.000 0.374 4 M C -0.728 175.582 176.300 0.017 0.000 0.922 4 M CA 0.132 55.428 55.300 -0.005 0.000 1.031 4 M CB 1.221 33.770 32.600 -0.085 0.000 1.864 4 M HN 0.477 8.745 8.290 -0.037 0.000 0.636 5 S N 0.713 116.454 115.700 0.068 0.000 3.011 5 S HA -0.362 4.200 4.470 0.152 0.000 0.278 5 S C -1.041 173.642 174.600 0.138 0.000 1.300 5 S CA 1.731 59.997 58.200 0.110 0.000 1.248 5 S CB -0.499 62.754 63.200 0.088 0.000 1.517 5 S HN 0.104 8.474 8.310 0.099 0.000 0.685 6 H N -2.697 116.400 119.070 0.045 0.000 2.591 6 H HA -0.222 4.359 4.556 0.042 0.000 0.325 6 H C -0.258 175.087 175.328 0.029 0.000 1.096 6 H CA 0.619 56.687 56.048 0.033 0.000 1.108 6 H CB -1.605 28.164 29.762 0.012 0.000 1.590 6 H HN 0.244 8.365 8.280 -0.095 0.102 0.399 7 L N -0.162 121.131 121.223 0.116 0.000 2.610 7 L HA -0.052 4.336 4.340 0.080 0.000 0.232 7 L C -0.504 176.414 176.870 0.081 0.000 1.149 7 L CA 0.892 55.782 54.840 0.083 0.000 0.872 7 L CB 1.071 43.163 42.059 0.054 0.000 0.992 7 L HN 0.169 8.444 8.230 0.075 0.000 0.447 8 D N -2.637 117.833 120.400 0.116 0.000 2.477 8 D HA 0.209 4.888 4.640 0.066 0.000 0.234 8 D C -2.106 174.260 176.300 0.109 0.000 1.048 8 D CA -0.687 53.371 54.000 0.098 0.000 0.959 8 D CB 2.737 43.591 40.800 0.091 0.000 1.408 8 D HN -0.453 7.918 8.370 0.169 0.100 0.496 9 N N 0.070 118.810 118.700 0.067 0.000 2.571 9 N HA 0.314 5.077 4.740 0.039 0.000 0.286 9 N C -1.308 174.226 175.510 0.039 0.000 1.138 9 N CA 0.344 53.418 53.050 0.039 0.000 0.859 9 N CB 2.192 40.684 38.487 0.009 0.000 1.414 9 N HN 0.277 8.690 8.380 0.055 0.000 0.529 10 T N 1.649 116.235 114.554 0.054 0.000 2.950 10 T HA 0.313 4.693 4.350 0.049 0.000 0.288 10 T C -0.188 174.540 174.700 0.048 0.000 1.035 10 T CA -1.142 60.993 62.100 0.059 0.000 1.028 10 T CB 1.904 70.826 68.868 0.090 0.000 1.109 10 T HN -0.106 8.174 8.240 0.066 0.000 0.514 11 M N 0.490 120.124 119.600 0.056 0.000 2.327 11 M HA -0.008 4.490 4.480 0.029 0.000 0.353 11 M C -0.093 176.234 176.300 0.045 0.000 1.539 11 M CA 1.029 56.358 55.300 0.049 0.000 1.039 11 M CB -0.108 32.534 32.600 0.071 0.000 1.967 11 M HN 0.212 8.542 8.290 0.066 0.000 0.459 12 A N 4.585 127.412 122.820 0.013 0.000 2.561 12 A HA -0.055 4.471 4.320 -0.012 -0.212 0.234 12 A C 1.512 179.097 177.584 0.003 0.000 1.055 12 A CA 0.201 52.233 52.037 -0.009 0.000 0.756 12 A CB 0.667 19.644 19.000 -0.038 0.000 0.986 12 A HN 0.075 8.227 8.150 0.003 0.000 0.505 13 I N 2.996 123.557 120.570 -0.014 0.000 2.423 13 I HA -0.408 3.773 4.170 0.018 0.000 0.254 13 I C 1.226 177.332 176.117 -0.017 0.000 1.151 13 I CA 3.342 64.636 61.300 -0.011 0.000 1.421 13 I CB 0.134 38.107 38.000 -0.046 0.000 1.079 13 I HN 0.164 8.243 8.210 -0.032 0.111 0.431 14 R N -3.464 117.016 120.500 -0.034 0.000 2.170 14 R HA -0.305 4.015 4.340 -0.035 0.000 0.242 14 R C 0.934 177.229 176.300 -0.008 0.000 1.145 14 R CA 2.153 58.235 56.100 -0.030 0.000 0.984 14 R CB -1.019 29.256 30.300 -0.041 0.000 0.869 14 R HN -0.045 8.169 8.270 -0.048 0.028 0.455 15 L N -2.350 118.876 121.223 0.006 0.000 2.131 15 L HA -0.110 4.242 4.340 0.020 0.000 0.206 15 L C 0.006 176.902 176.870 0.043 0.000 1.087 15 L CA 0.671 55.526 54.840 0.026 0.000 0.767 15 L CB 0.484 42.565 42.059 0.036 0.000 0.917 15 L HN -0.494 7.589 8.230 0.003 0.150 0.441 16 L N -0.089 121.159 121.223 0.040 0.000 2.700 16 L HA -0.007 4.375 4.340 0.070 0.000 0.272 16 L C -1.729 175.151 176.870 0.017 0.000 1.176 16 L CA -1.313 53.545 54.840 0.029 0.000 0.961 16 L CB -1.151 40.901 42.059 -0.011 0.000 1.249 16 L HN -0.845 7.301 8.230 0.032 0.103 0.487 17 P HA 0.062 4.503 4.420 0.034 0.000 0.260 17 P C 0.656 177.964 177.300 0.014 0.000 1.185 17 P CA -0.107 63.015 63.100 0.037 0.000 0.763 17 P CB 0.736 32.477 31.700 0.069 0.000 0.776 18 L N 5.794 127.026 121.223 0.015 0.000 2.012 18 L HA -0.242 4.105 4.340 0.011 0.000 0.210 18 L C 0.196 177.078 176.870 0.019 0.000 1.073 18 L CA 5.318 60.167 54.840 0.014 0.000 0.748 18 L CB -1.715 40.352 42.059 0.014 0.000 0.891 18 L HN 0.446 8.685 8.230 0.016 0.000 0.431 19 P HA -0.226 4.210 4.420 0.026 0.000 0.220 19 P C 0.386 177.705 177.300 0.032 0.000 1.144 19 P CA 2.420 65.537 63.100 0.028 0.000 0.800 19 P CB -0.667 31.050 31.700 0.029 0.000 0.772 20 V N -3.318 116.614 119.914 0.031 0.000 2.500 20 V HA -0.192 3.958 4.120 0.050 0.000 0.243 20 V C 1.869 177.965 176.094 0.003 0.000 1.039 20 V CA 3.197 65.516 62.300 0.032 0.000 1.053 20 V CB 0.180 32.035 31.823 0.052 0.000 0.695 20 V HN -0.721 7.323 8.190 0.027 0.163 0.463 21 R N 0.707 121.197 120.500 -0.016 0.000 2.152 21 R HA -0.358 3.963 4.340 -0.032 0.000 0.232 21 R C 1.534 177.859 176.300 0.042 0.000 1.117 21 R CA 2.928 59.026 56.100 -0.003 0.000 0.981 21 R CB -0.373 29.933 30.300 0.010 0.000 0.870 21 R HN -0.261 7.921 8.270 -0.014 0.079 0.451 22 A N -1.804 121.040 122.820 0.040 0.000 2.076 22 A HA -0.284 4.070 4.320 0.057 0.000 0.220 22 A C 2.100 179.718 177.584 0.056 0.000 1.160 22 A CA 2.794 54.860 52.037 0.049 0.000 0.653 22 A CB -0.988 18.035 19.000 0.038 0.000 0.801 22 A HN -0.249 7.884 8.150 0.031 0.035 0.455 23 Q N -1.459 118.372 119.800 0.052 0.000 2.079 23 Q HA -0.261 4.110 4.340 0.052 0.000 0.200 23 Q C 2.329 178.378 176.000 0.082 0.000 0.974 23 Q CA 3.032 58.868 55.803 0.055 0.000 0.840 23 Q CB 0.007 28.772 28.738 0.045 0.000 0.898 23 Q HN -0.355 7.782 8.270 0.043 0.158 0.430 24 L N -0.341 120.936 121.223 0.089 0.000 2.095 24 L HA -0.258 4.172 4.340 0.151 0.000 0.204 24 L C 1.465 178.428 176.870 0.156 0.000 1.080 24 L CA 3.054 57.973 54.840 0.131 0.000 0.759 24 L CB 0.074 42.206 42.059 0.122 0.000 0.914 24 L HN -0.529 7.656 8.230 0.069 0.086 0.439 25 C N -1.226 118.155 119.300 0.135 0.000 2.413 25 C HA -0.469 4.085 4.460 0.156 0.000 0.276 25 C C 2.236 177.284 174.990 0.097 0.000 1.236 25 C CA 3.593 62.688 59.018 0.128 0.000 1.735 25 C CB -1.778 26.031 27.740 0.115 0.000 2.031 25 C HN 0.064 8.365 8.230 0.118 0.000 0.474 26 A N -1.194 121.681 122.820 0.091 0.000 1.933 26 A HA -0.263 4.087 4.320 0.051 0.000 0.218 26 A C 1.274 178.921 177.584 0.104 0.000 1.175 26 A CA 2.838 54.921 52.037 0.077 0.000 0.628 26 A CB -0.764 18.276 19.000 0.068 0.000 0.814 26 A HN -0.241 7.964 8.150 0.091 0.000 0.444 27 H N 0.214 119.298 119.070 0.022 0.000 2.256 27 H HA -0.218 4.343 4.556 0.008 0.000 0.299 27 H C 2.634 177.972 175.328 0.017 0.000 1.071 27 H CA 2.740 58.794 56.048 0.010 0.000 1.280 27 H CB 0.039 29.796 29.762 -0.009 0.000 1.370 27 H HN -0.781 7.520 8.280 0.208 0.104 0.490 28 L N -2.362 118.741 121.223 -0.200 0.000 2.261 28 L HA -0.348 3.738 4.340 -0.424 0.000 0.216 28 L C 2.057 178.882 176.870 -0.075 0.000 1.114 28 L CA 2.419 57.131 54.840 -0.214 0.000 0.777 28 L CB -1.677 40.370 42.059 -0.019 0.000 0.910 28 L HN 0.087 8.317 8.230 0.000 0.000 0.440 29 D N -0.757 119.635 120.400 -0.014 0.000 2.144 29 D HA -0.299 4.365 4.640 0.041 0.000 0.199 29 D C 2.304 178.608 176.300 0.005 0.000 0.984 29 D CA 3.019 57.026 54.000 0.013 0.000 0.834 29 D CB 0.018 40.822 40.800 0.007 0.000 0.955 29 D HN -0.386 7.841 8.370 0.004 0.146 0.465 30 A N -0.934 121.877 122.820 -0.016 0.000 2.015 30 A HA -0.158 4.167 4.320 0.008 0.000 0.219 30 A C 1.354 178.926 177.584 -0.019 0.000 1.163 30 A CA 2.480 54.513 52.037 -0.007 0.000 0.646 30 A CB -0.460 18.548 19.000 0.012 0.000 0.806 30 A HN -0.436 7.586 8.150 -0.027 0.111 0.448 31 L N -2.411 118.774 121.223 -0.062 0.000 2.376 31 L HA -0.146 4.166 4.340 -0.046 0.000 0.219 31 L C -0.237 176.629 176.870 -0.007 0.000 1.133 31 L CA 0.978 55.784 54.840 -0.057 0.000 0.816 31 L CB 0.140 42.131 42.059 -0.113 0.000 0.933 31 L HN -0.541 7.490 8.230 -0.107 0.135 0.449 32 D N -2.321 118.103 120.400 0.040 0.000 2.705 32 D HA -0.334 4.433 4.640 0.210 0.000 0.240 32 D C -0.702 175.641 176.300 0.072 0.000 1.137 32 D CA 1.366 55.434 54.000 0.114 0.000 0.677 32 D CB -0.855 39.993 40.800 0.081 0.000 1.049 32 D HN -0.524 7.690 8.370 0.034 0.177 0.427 33 V N -6.933 113.015 119.914 0.056 0.000 2.967 33 V HA 0.331 4.362 4.120 -0.148 0.000 0.364 33 V C -0.156 175.875 176.094 -0.105 0.000 1.373 33 V CA -1.345 60.911 62.300 -0.073 0.000 1.193 33 V CB -0.333 31.446 31.823 -0.074 0.000 1.236 33 V HN -0.540 7.709 8.190 0.099 0.000 0.582 34 W N -0.264 120.957 121.300 -0.133 0.000 2.388 34 W HA -0.231 4.297 4.660 -0.219 0.000 0.294 34 W C 0.461 176.823 176.519 -0.260 0.000 1.212 34 W CA 1.617 58.848 57.345 -0.190 0.000 1.271 34 W CB -1.662 27.721 29.460 -0.129 0.000 1.126 34 W HN -0.529 7.848 8.180 0.327 0.000 0.535 35 Q N 0.076 119.145 119.800 -1.220 0.000 2.226 35 Q HA -0.392 3.272 4.340 -1.127 0.000 0.204 35 Q C 2.103 177.743 176.000 -0.599 0.000 0.975 35 Q CA 3.369 58.502 55.803 -1.116 0.000 0.866 35 Q CB -0.702 27.317 28.738 -1.198 0.000 0.915 35 Q HN 0.183 7.464 8.270 -1.648 0.000 0.440 36 Q N -1.990 117.531 119.800 -0.465 0.000 2.488 36 Q HA -0.206 3.946 4.340 -0.312 0.000 0.211 36 Q C 0.850 176.638 176.000 -0.353 0.000 0.967 36 Q CA 2.298 57.901 55.803 -0.334 0.000 0.926 36 Q CB -0.517 28.076 28.738 -0.243 0.000 0.992 36 Q HN -0.253 7.602 8.270 -0.467 0.135 0.506 37 L N -1.965 118.983 121.223 -0.458 0.000 2.185 37 L HA -0.117 3.934 4.340 -0.481 0.000 0.198 37 L C 1.075 177.534 176.870 -0.685 0.000 1.079 37 L CA 1.981 56.458 54.840 -0.605 0.000 0.780 37 L CB 0.133 41.705 42.059 -0.812 0.000 0.955 37 L HN -0.359 7.380 8.230 -0.479 0.204 0.462 38 A N -1.202 121.168 122.820 -0.751 0.000 1.859 38 A HA -0.354 3.776 4.320 -0.317 0.000 0.217 38 A C 2.618 180.037 177.584 -0.274 0.000 1.198 38 A CA 3.384 55.165 52.037 -0.427 0.000 0.629 38 A CB -0.832 18.026 19.000 -0.236 0.000 0.830 38 A HN -0.491 7.198 8.150 -0.768 0.000 0.446 39 T N 0.528 114.910 114.554 -0.287 0.000 2.788 39 T HA -0.357 3.884 4.350 -0.182 0.000 0.268 39 T C 2.298 176.868 174.700 -0.216 0.000 1.044 39 T CA 3.571 65.536 62.100 -0.224 0.000 1.139 39 T CB -0.677 68.056 68.868 -0.225 0.000 0.867 39 T HN -0.497 7.536 8.240 -0.345 0.000 0.454 40 A N 1.339 124.003 122.820 -0.261 0.000 1.978 40 A HA -0.162 4.040 4.320 -0.197 0.000 0.220 40 A C 0.836 178.286 177.584 -0.223 0.000 1.170 40 A CA 2.765 54.659 52.037 -0.239 0.000 0.636 40 A CB -0.688 18.144 19.000 -0.279 0.000 0.810 40 A HN 0.396 8.261 8.150 -0.310 0.098 0.448 41 V N -9.342 110.420 119.914 -0.254 0.000 3.621 41 V HA 0.227 4.242 4.120 -0.176 0.000 0.285 41 V C -0.820 175.183 176.094 -0.151 0.000 1.346 41 V CA -1.759 60.411 62.300 -0.217 0.000 1.104 41 V CB 0.010 31.613 31.823 -0.366 0.000 0.913 41 V HN -0.751 7.147 8.190 -0.286 0.121 0.432 42 K N -1.018 119.285 120.400 -0.160 0.000 6.536 42 K HA -0.357 3.918 4.320 -0.150 -0.045 0.703 42 K C -1.727 174.749 176.600 -0.207 0.000 1.892 42 K CA 0.896 57.088 56.287 -0.159 0.000 1.651 42 K CB -1.906 30.511 32.500 -0.138 0.000 1.852 42 K HN -0.159 7.757 8.250 -0.177 0.228 0.324 43 L N 2.325 123.432 121.223 -0.193 0.000 2.350 43 L HA 0.270 4.357 4.340 -0.423 0.000 0.260 43 L C -0.788 175.968 176.870 -0.189 0.000 1.015 43 L CA -1.815 52.887 54.840 -0.229 0.000 0.821 43 L CB 2.393 44.444 42.059 -0.013 0.000 1.370 43 L HN -0.433 7.707 8.230 -0.151 0.000 0.416 44 Y N -0.015 120.332 120.300 0.078 0.000 2.511 44 Y HA 0.090 4.668 4.550 0.046 0.000 0.332 44 Y C 0.021 175.965 175.900 0.073 0.000 1.177 44 Y CA -1.990 56.151 58.100 0.068 0.000 1.422 44 Y CB -0.838 37.672 38.460 0.083 0.000 1.271 44 Y HN 0.244 8.293 8.280 -0.385 0.000 0.550 45 P HA -0.269 4.215 4.420 0.108 0.000 0.221 45 P C 0.858 178.245 177.300 0.145 0.000 1.145 45 P CA 1.839 65.019 63.100 0.133 0.000 0.795 45 P CB 0.354 32.111 31.700 0.095 0.000 0.775 46 D N -4.358 116.142 120.400 0.166 0.000 2.178 46 D HA -0.211 4.491 4.640 0.103 0.000 0.202 46 D C 1.831 178.222 176.300 0.151 0.000 0.974 46 D CA 2.988 57.067 54.000 0.131 0.000 0.841 46 D CB -0.087 40.772 40.800 0.098 0.000 0.953 46 D HN 0.389 8.836 8.370 0.205 0.046 0.478 47 Q N -1.446 118.479 119.800 0.208 0.000 2.187 47 Q HA -0.145 4.303 4.340 0.181 0.000 0.199 47 Q C 2.699 178.823 176.000 0.207 0.000 0.957 47 Q CA 2.387 58.319 55.803 0.215 0.000 0.857 47 Q CB 0.464 29.372 28.738 0.283 0.000 0.929 47 Q HN -0.491 7.806 8.270 0.253 0.126 0.453 48 V N 0.576 120.615 119.914 0.209 0.000 2.490 48 V HA -0.506 3.797 4.120 0.305 0.000 0.250 48 V C 1.671 177.898 176.094 0.222 0.000 1.061 48 V CA 4.535 66.983 62.300 0.247 0.000 1.064 48 V CB -0.482 31.465 31.823 0.207 0.000 0.670 48 V HN -0.614 7.605 8.190 0.196 0.089 0.461 49 E N -0.485 119.811 120.200 0.159 0.000 2.051 49 E HA -0.448 3.977 4.350 0.125 0.000 0.192 49 E C 2.136 178.787 176.600 0.085 0.000 0.991 49 E CA 3.874 60.344 56.400 0.117 0.000 0.799 49 E CB -0.529 29.226 29.700 0.091 0.000 0.748 49 E HN -0.617 7.814 8.360 0.151 0.020 0.449 50 Q N -1.324 118.529 119.800 0.089 0.000 2.181 50 Q HA -0.243 4.124 4.340 0.044 0.000 0.205 50 Q C 2.922 178.946 176.000 0.040 0.000 0.980 50 Q CA 2.935 58.776 55.803 0.062 0.000 0.862 50 Q CB -0.122 28.661 28.738 0.074 0.000 0.905 50 Q HN -0.521 7.814 8.270 0.109 0.000 0.429 51 I N -0.240 120.365 120.570 0.059 0.000 2.277 51 I HA -0.354 3.919 4.170 -0.013 -0.111 0.243 51 I C 1.925 177.939 176.117 -0.172 0.000 1.094 51 I CA 3.394 64.686 61.300 -0.014 0.000 1.393 51 I CB 0.046 38.090 38.000 0.074 0.000 1.078 51 I HN -0.754 7.400 8.210 0.113 0.124 0.417 52 S N 0.229 115.846 115.700 -0.138 0.000 2.359 52 S HA -0.476 3.693 4.470 -0.501 0.000 0.223 52 S C 2.130 176.650 174.600 -0.134 0.000 1.039 52 S CA 4.018 62.099 58.200 -0.200 0.000 1.042 52 S CB -0.194 63.034 63.200 0.047 0.000 0.915 52 S HN 0.031 8.351 8.310 0.017 0.000 0.439 53 S N 0.469 116.137 115.700 -0.053 0.000 2.370 53 S HA -0.320 4.130 4.470 -0.033 0.000 0.226 53 S C 2.237 176.802 174.600 -0.058 0.000 1.033 53 S CA 3.525 61.702 58.200 -0.038 0.000 1.011 53 S CB -0.237 62.958 63.200 -0.008 0.000 0.852 53 S HN -0.346 7.953 8.310 -0.018 0.000 0.457 54 Q N 0.087 119.846 119.800 -0.068 0.000 2.084 54 Q HA -0.250 4.063 4.340 -0.045 0.000 0.202 54 Q C 2.664 178.605 176.000 -0.098 0.000 0.978 54 Q CA 2.679 58.442 55.803 -0.067 0.000 0.844 54 Q CB -0.085 28.621 28.738 -0.054 0.000 0.898 54 Q HN -0.753 7.395 8.270 -0.063 0.084 0.426 55 K N -0.638 119.662 120.400 -0.167 0.000 2.147 55 K HA -0.325 3.892 4.320 -0.172 0.000 0.205 55 K C 2.368 178.889 176.600 -0.131 0.000 1.049 55 K CA 3.165 59.332 56.287 -0.199 0.000 0.936 55 K CB -0.334 31.945 32.500 -0.368 0.000 0.722 55 K HN -0.235 7.811 8.250 -0.204 0.082 0.446 56 Q N -2.382 117.356 119.800 -0.103 0.000 2.181 56 Q HA -0.237 4.066 4.340 -0.063 0.000 0.205 56 Q C 1.444 177.416 176.000 -0.048 0.000 0.980 56 Q CA 2.475 58.240 55.803 -0.064 0.000 0.862 56 Q CB 0.042 28.753 28.738 -0.044 0.000 0.905 56 Q HN -0.564 7.507 8.270 -0.110 0.133 0.429 57 R N -0.472 119.999 120.500 -0.047 0.000 3.657 57 R HA 0.057 4.381 4.340 -0.027 0.000 0.220 57 R C 0.175 176.455 176.300 -0.035 0.000 1.548 57 R CA -0.994 55.086 56.100 -0.033 0.000 1.465 57 R CB -1.598 28.686 30.300 -0.027 0.000 1.330 57 R HN -0.694 7.404 8.270 -0.057 0.138 0.707 58 G N 2.473 111.252 108.800 -0.035 0.000 2.385 58 G HA2 -0.420 3.520 3.960 -0.033 0.000 0.284 58 G HA3 -0.420 3.527 3.960 -0.022 0.000 0.284 58 G C -0.409 174.471 174.900 -0.033 0.000 0.899 58 G CA 1.126 46.208 45.100 -0.031 0.000 1.204 58 G HN 0.003 8.220 8.290 -0.035 0.052 0.486 59 R N -0.635 119.834 120.500 -0.051 0.000 3.018 59 R HA 0.357 4.678 4.340 -0.031 0.000 0.243 59 R C -1.599 174.659 176.300 -0.070 0.000 1.315 59 R CA -2.440 53.630 56.100 -0.050 0.000 1.039 59 R CB 3.769 34.039 30.300 -0.050 0.000 1.315 59 R HN -0.696 7.537 8.270 -0.066 -0.003 0.492 60 S N 0.398 116.064 115.700 -0.056 0.000 2.449 60 S HA 0.261 4.678 4.470 -0.088 0.000 0.310 60 S C -0.031 174.519 174.600 -0.083 0.000 1.096 60 S CA -1.033 57.131 58.200 -0.060 0.000 1.095 60 S CB 1.545 64.742 63.200 -0.004 0.000 1.007 60 S HN 0.160 8.449 8.310 -0.035 0.000 0.474 61 A N 6.728 129.437 122.820 -0.186 0.000 1.933 61 A HA -0.247 3.926 4.320 -0.245 0.000 0.218 61 A C 1.288 178.895 177.584 0.039 0.000 1.175 61 A CA 3.074 54.969 52.037 -0.236 0.000 0.628 61 A CB -0.245 18.335 19.000 -0.700 0.000 0.814 61 A HN 0.753 8.761 8.150 -0.237 0.000 0.444 62 S N -2.411 113.349 115.700 0.100 0.000 2.399 62 S HA -0.440 4.229 4.470 0.331 0.000 0.231 62 S C 1.433 176.179 174.600 0.243 0.000 1.022 62 S CA 2.819 61.159 58.200 0.234 0.000 0.983 62 S CB -0.585 62.733 63.200 0.197 0.000 0.803 62 S HN 0.367 8.689 8.310 0.043 0.014 0.480 63 N N 2.900 121.681 118.700 0.134 0.000 2.058 63 N HA -0.304 4.501 4.740 0.109 0.000 0.191 63 N C 2.191 177.764 175.510 0.106 0.000 1.037 63 N CA 2.871 55.982 53.050 0.102 0.000 0.848 63 N CB -0.218 38.302 38.487 0.054 0.000 1.021 63 N HN -0.768 7.546 8.380 0.087 0.119 0.422 64 E N 0.018 120.278 120.200 0.101 0.000 2.106 64 E HA -0.336 4.055 4.350 0.069 0.000 0.192 64 E C 2.178 178.881 176.600 0.171 0.000 0.984 64 E CA 2.956 59.416 56.400 0.101 0.000 0.806 64 E CB -0.108 29.634 29.700 0.069 0.000 0.750 64 E HN -0.811 7.594 8.360 0.075 0.000 0.458 65 F N 1.840 121.846 119.950 0.093 0.000 2.095 65 F HA -0.355 4.263 4.527 0.152 0.000 0.298 65 F C 1.510 177.420 175.800 0.183 0.000 1.104 65 F CA 3.104 61.187 58.000 0.138 0.000 1.232 65 F CB 0.069 39.145 39.000 0.126 0.000 0.987 65 F HN -0.166 8.255 8.300 0.338 0.082 0.475 66 L N -1.688 119.518 121.223 -0.027 0.000 2.131 66 L HA -0.416 3.782 4.340 -0.237 0.000 0.210 66 L C 2.557 179.400 176.870 -0.045 0.000 1.092 66 L CA 2.981 57.769 54.840 -0.086 0.000 0.759 66 L CB -1.401 40.696 42.059 0.062 0.000 0.903 66 L HN 0.107 8.457 8.230 0.200 0.000 0.435 67 N N -2.486 116.215 118.700 0.000 0.000 2.289 67 N HA -0.262 4.471 4.740 -0.011 0.000 0.184 67 N C 1.717 177.216 175.510 -0.018 0.000 1.016 67 N CA 3.285 56.333 53.050 -0.002 0.000 0.872 67 N CB 0.171 38.669 38.487 0.018 0.000 0.973 67 N HN -0.519 7.770 8.380 0.037 0.114 0.433 68 I N -0.878 119.691 120.570 -0.001 0.000 2.512 68 I HA -0.230 3.925 4.170 -0.026 0.000 0.247 68 I C 1.248 177.400 176.117 0.058 0.000 1.094 68 I CA 3.341 64.656 61.300 0.025 0.000 1.427 68 I CB 0.430 38.507 38.000 0.127 0.000 1.149 68 I HN -0.746 7.312 8.210 -0.002 0.151 0.438 69 W N 0.402 121.589 121.300 -0.188 0.000 2.699 69 W HA -0.256 4.524 4.660 0.200 0.000 0.249 69 W C -0.749 175.727 176.519 -0.071 0.000 1.280 69 W CA 2.434 59.704 57.345 -0.124 0.000 1.345 69 W CB 0.969 30.104 29.460 -0.543 0.000 1.128 69 W HN 0.098 8.249 8.180 -0.048 0.000 0.642 70 G N -4.503 104.243 108.800 -0.090 0.000 4.956 70 G HA2 0.312 4.123 3.960 -0.248 0.000 0.290 70 G HA3 0.312 4.245 3.960 -0.091 -0.027 0.290 70 G C -1.633 173.201 174.900 -0.110 0.000 1.352 70 G CA -0.647 44.367 45.100 -0.144 0.000 0.983 70 G HN -0.651 7.545 8.290 -0.048 0.065 0.581 71 G N -0.670 108.048 108.800 -0.135 0.000 4.320 71 G HA2 -0.015 3.883 3.960 -0.103 0.000 0.150 71 G HA3 -0.015 3.885 3.960 -0.099 0.000 0.150 71 G C -0.439 174.360 174.900 -0.169 0.000 0.889 71 G CA 1.339 46.365 45.100 -0.122 0.000 0.877 71 G HN -0.559 7.632 8.290 -0.165 0.000 0.425 72 Q N 0.036 119.674 119.800 -0.270 0.000 2.387 72 Q HA -0.046 4.121 4.340 -0.287 0.000 0.212 72 Q C 0.694 176.422 176.000 -0.453 0.000 0.925 72 Q CA 1.831 57.378 55.803 -0.427 0.000 0.901 72 Q CB 1.191 29.524 28.738 -0.676 0.000 1.020 72 Q HN -0.517 7.596 8.270 -0.263 0.000 0.545 73 Y N -3.917 116.322 120.300 -0.102 0.000 2.524 73 Y HA -0.040 4.455 4.550 -0.092 0.000 0.270 73 Y C -0.719 175.050 175.900 -0.219 0.000 1.094 73 Y CA 0.236 58.255 58.100 -0.136 0.000 1.276 73 Y CB 0.989 39.373 38.460 -0.126 0.000 1.130 73 Y HN -0.511 7.552 8.280 -0.362 0.000 0.536 74 N N -3.092 115.522 118.700 -0.142 0.000 4.433 74 N HA -0.304 4.315 4.740 -0.201 0.000 0.336 74 N C -1.919 173.417 175.510 -0.290 0.000 1.936 74 N CA 1.237 54.167 53.050 -0.200 0.000 2.986 74 N CB 0.049 38.446 38.487 -0.150 0.000 0.351 74 N HN 0.008 8.293 8.380 -0.158 0.000 0.817 75 H N -0.936 117.915 119.070 -0.366 0.000 3.619 75 H HA 0.105 4.494 4.556 -0.278 0.000 0.314 75 H C -1.690 173.513 175.328 -0.210 0.000 1.587 75 H CA 0.057 55.879 56.048 -0.376 0.000 1.172 75 H CB 2.523 31.806 29.762 -0.800 0.000 1.730 75 H HN 0.152 8.318 8.280 -0.189 0.000 0.780 76 T N -4.209 110.464 114.554 0.198 0.000 2.883 76 T HA 0.292 4.687 4.350 0.075 0.000 0.301 76 T C 0.202 174.996 174.700 0.156 0.000 1.158 76 T CA -1.139 61.045 62.100 0.140 0.000 1.007 76 T CB 3.462 72.424 68.868 0.156 0.000 1.186 76 T HN -0.182 8.298 8.240 0.400 0.000 0.499 77 V N 1.739 121.744 119.914 0.151 0.000 2.867 77 V HA -0.473 3.764 4.120 0.196 0.000 0.260 77 V C 1.096 177.319 176.094 0.215 0.000 1.099 77 V CA 3.845 66.258 62.300 0.189 0.000 1.122 77 V CB -0.362 31.580 31.823 0.198 0.000 0.708 77 V HN 0.211 8.480 8.190 0.131 0.000 0.490 78 Q N -0.265 119.650 119.800 0.192 0.000 1.985 78 Q HA -0.372 4.063 4.340 0.158 0.000 0.207 78 Q C 2.154 178.278 176.000 0.206 0.000 0.996 78 Q CA 3.775 59.689 55.803 0.184 0.000 0.851 78 Q CB -0.653 28.190 28.738 0.175 0.000 0.921 78 Q HN 0.021 8.345 8.270 0.180 0.054 0.418 79 T N 0.338 115.004 114.554 0.187 0.000 2.803 79 T HA -0.376 4.037 4.350 0.105 0.000 0.269 79 T C 1.584 176.334 174.700 0.084 0.000 1.052 79 T CA 4.148 66.321 62.100 0.121 0.000 1.136 79 T CB -0.231 68.665 68.868 0.047 0.000 0.864 79 T HN -0.402 7.973 8.240 0.225 0.000 0.467 80 L N 0.310 121.614 121.223 0.134 0.000 2.131 80 L HA -0.286 3.970 4.340 -0.140 0.000 0.210 80 L C 0.855 177.716 176.870 -0.015 0.000 1.092 80 L CA 2.597 57.448 54.840 0.019 0.000 0.759 80 L CB -0.540 41.608 42.059 0.149 0.000 0.903 80 L HN -0.731 7.508 8.230 0.188 0.104 0.435 81 F N 0.244 120.220 119.950 0.043 0.000 2.031 81 F HA -0.487 4.181 4.527 0.235 0.000 0.295 81 F C 0.985 176.797 175.800 0.019 0.000 1.133 81 F CA 3.656 61.716 58.000 0.100 0.000 1.188 81 F CB -0.081 38.975 39.000 0.093 0.000 0.974 81 F HN -0.569 7.807 8.300 0.342 0.129 0.473 82 A N -2.289 120.600 122.820 0.114 0.000 2.125 82 A HA -0.275 3.996 4.320 -0.082 0.000 0.219 82 A C 1.039 178.535 177.584 -0.146 0.000 1.156 82 A CA 2.265 54.286 52.037 -0.026 0.000 0.671 82 A CB -0.907 18.122 19.000 0.049 0.000 0.794 82 A HN -0.556 7.759 8.150 0.275 0.000 0.459 83 L N -2.007 119.083 121.223 -0.222 0.000 2.005 83 L HA -0.284 3.898 4.340 -0.264 0.000 0.207 83 L C 1.812 178.483 176.870 -0.332 0.000 1.072 83 L CA 3.057 57.690 54.840 -0.344 0.000 0.744 83 L CB -0.009 41.731 42.059 -0.532 0.000 0.895 83 L HN -0.672 7.267 8.230 -0.188 0.178 0.433 84 F N -2.423 117.411 119.950 -0.192 0.000 2.250 84 F HA -0.407 4.025 4.527 -0.159 0.000 0.301 84 F C 2.148 177.810 175.800 -0.231 0.000 1.077 84 F CA 3.072 60.950 58.000 -0.203 0.000 1.348 84 F CB -1.115 37.755 39.000 -0.218 0.000 1.040 84 F HN -0.703 7.273 8.300 -0.539 0.000 0.509 85 K N -0.346 119.975 120.400 -0.132 0.000 2.362 85 K HA -0.416 3.779 4.320 -0.209 0.000 0.202 85 K C 1.294 177.833 176.600 -0.103 0.000 1.045 85 K CA 2.660 58.846 56.287 -0.169 0.000 0.936 85 K CB -0.524 31.860 32.500 -0.192 0.000 0.747 85 K HN -0.519 7.484 8.250 -0.189 0.133 0.467 86 K N -1.182 119.162 120.400 -0.093 0.000 1.991 86 K HA -0.268 4.002 4.320 -0.082 0.000 0.212 86 K C 1.333 177.899 176.600 -0.057 0.000 1.049 86 K CA 2.800 59.037 56.287 -0.083 0.000 0.932 86 K CB 0.031 32.466 32.500 -0.109 0.000 0.717 86 K HN -0.412 7.594 8.250 -0.108 0.179 0.441 87 L N -3.141 118.060 121.223 -0.037 0.000 2.629 87 L HA 0.074 4.397 4.340 -0.029 0.000 0.230 87 L C -1.312 175.560 176.870 0.003 0.000 1.151 87 L CA -0.453 54.375 54.840 -0.020 0.000 0.924 87 L CB 0.311 42.360 42.059 -0.017 0.000 1.137 87 L HN -0.628 7.586 8.230 -0.026 0.000 0.457 88 K N -4.488 115.907 120.400 -0.007 0.000 3.257 88 K HA -0.382 3.899 4.320 -0.064 0.000 0.270 88 K C -0.771 175.883 176.600 0.091 0.000 0.984 88 K CA 0.481 56.781 56.287 0.021 0.000 0.739 88 K CB -3.174 29.377 32.500 0.085 0.000 1.351 88 K HN -0.718 7.291 8.250 -0.034 0.221 0.463 89 L N -0.882 120.350 121.223 0.015 0.000 2.399 89 L HA 0.147 4.527 4.340 0.068 0.000 0.257 89 L C 0.639 177.497 176.870 -0.020 0.000 1.236 89 L CA -0.908 53.941 54.840 0.014 0.000 1.144 89 L CB -2.224 39.808 42.059 -0.045 0.000 1.379 89 L HN -0.600 7.624 8.230 -0.011 0.000 0.414 90 H N 1.756 120.796 119.070 -0.051 0.000 2.460 90 H HA -0.362 4.167 4.556 -0.045 0.000 0.297 90 H C 1.687 177.007 175.328 -0.013 0.000 1.103 90 H CA 4.068 60.102 56.048 -0.024 0.000 1.292 90 H CB 0.135 29.908 29.762 0.018 0.000 1.376 90 H HN -0.552 7.935 8.280 0.401 0.034 0.531 91 N N -0.004 118.754 118.700 0.097 0.000 2.062 91 N HA -0.234 4.536 4.740 0.049 0.000 0.191 91 N C 1.418 176.900 175.510 -0.047 0.000 1.042 91 N CA 3.261 56.336 53.050 0.042 0.000 0.845 91 N CB -0.627 37.913 38.487 0.089 0.000 1.024 91 N HN 0.189 8.603 8.380 0.114 0.035 0.424 92 A N -1.263 121.460 122.820 -0.162 0.000 1.986 92 A HA -0.301 3.844 4.320 -0.291 0.000 0.220 92 A C 1.999 179.326 177.584 -0.428 0.000 1.171 92 A CA 2.800 54.546 52.037 -0.485 0.000 0.640 92 A CB -0.460 17.815 19.000 -1.208 0.000 0.811 92 A HN -0.073 8.006 8.150 -0.118 0.000 0.451 93 M N -1.576 117.874 119.600 -0.250 0.000 2.126 93 M HA -0.447 4.021 4.480 -0.020 0.000 0.259 93 M C 2.223 178.641 176.300 0.196 0.000 1.073 93 M CA 4.407 59.687 55.300 -0.034 0.000 1.103 93 M CB 0.089 32.619 32.600 -0.117 0.000 1.284 93 M HN -0.519 7.609 8.290 -0.234 0.022 0.420 94 R N -1.714 118.903 120.500 0.195 0.000 2.249 94 R HA -0.229 4.274 4.340 0.273 0.000 0.230 94 R C 2.814 179.199 176.300 0.142 0.000 1.121 94 R CA 2.475 58.694 56.100 0.198 0.000 0.997 94 R CB -0.980 29.403 30.300 0.139 0.000 0.867 94 R HN -0.603 7.759 8.270 0.153 0.000 0.465 95 L N -1.229 120.045 121.223 0.084 0.000 2.056 95 L HA -0.270 4.106 4.340 0.061 0.000 0.207 95 L C -0.393 176.584 176.870 0.178 0.000 1.078 95 L CA 3.116 57.998 54.840 0.070 0.000 0.749 95 L CB 0.880 42.928 42.059 -0.019 0.000 0.901 95 L HN -0.554 7.525 8.230 0.037 0.174 0.433 96 I N -9.108 111.600 120.570 0.230 0.000 3.158 96 I HA 0.234 4.697 4.170 0.489 0.000 0.344 96 I C -0.729 175.658 176.117 0.449 0.000 1.459 96 I CA -1.979 59.537 61.300 0.360 0.000 0.956 96 I CB -0.825 37.316 38.000 0.236 0.000 1.793 96 I HN -0.689 7.637 8.210 0.194 0.000 0.522 97 K N -0.272 120.356 120.400 0.380 0.000 2.242 97 K HA -0.111 4.431 4.320 0.370 0.000 0.200 97 K C 1.219 177.948 176.600 0.216 0.000 1.050 97 K CA 1.710 58.191 56.287 0.324 0.000 0.981 97 K CB 0.382 33.056 32.500 0.290 0.000 0.795 97 K HN -0.895 7.549 8.250 0.325 0.000 0.477 98 D N -0.838 119.645 120.400 0.137 0.000 2.392 98 D HA -0.158 4.469 4.640 -0.022 0.000 0.228 98 D C -0.183 175.970 176.300 -0.245 0.000 1.003 98 D CA 2.407 56.354 54.000 -0.088 0.000 0.917 98 D CB -0.747 39.918 40.800 -0.224 0.000 0.890 98 D HN 0.344 8.830 8.370 0.194 0.000 0.532 99 Y N -5.317 115.041 120.300 0.098 0.000 2.430 99 Y HA 0.070 4.662 4.550 0.069 0.000 0.248 99 Y C -0.767 175.183 175.900 0.083 0.000 1.108 99 Y CA -0.314 57.840 58.100 0.089 0.000 1.264 99 Y CB 0.416 38.941 38.460 0.107 0.000 1.172 99 Y HN -0.220 8.168 8.280 0.364 0.110 0.520 100 V N -5.747 114.293 119.914 0.211 0.000 3.234 100 V HA 0.176 4.376 4.120 0.133 0.000 0.317 100 V C -0.241 175.886 176.094 0.055 0.000 1.081 100 V CA -2.876 59.497 62.300 0.123 0.000 1.037 100 V CB 1.188 33.055 31.823 0.074 0.000 1.148 100 V HN -0.821 7.383 8.190 0.223 0.119 0.453 101 S N 0.570 116.283 115.700 0.021 0.000 2.563 101 S HA -0.160 4.309 4.470 -0.001 0.000 0.269 101 S C 1.052 175.643 174.600 -0.015 0.000 1.364 101 S CA 0.842 59.040 58.200 -0.002 0.000 1.010 101 S CB 0.607 63.802 63.200 -0.007 0.000 0.877 101 S HN 0.088 8.410 8.310 0.020 0.000 0.549 102 E N 1.265 121.436 120.200 -0.049 0.000 2.482 102 E HA -0.205 4.086 4.350 -0.099 0.000 0.196 102 E C 1.086 177.656 176.600 -0.051 0.000 1.047 102 E CA 2.090 58.424 56.400 -0.111 0.000 0.869 102 E CB -0.071 29.503 29.700 -0.210 0.000 0.836 102 E HN 0.581 8.911 8.360 -0.050 0.000 0.520 103 D N -1.821 118.568 120.400 -0.017 0.000 2.378 103 D HA -0.154 4.494 4.640 0.012 0.000 0.222 103 D C 0.137 176.463 176.300 0.045 0.000 0.980 103 D CA 1.589 55.594 54.000 0.009 0.000 0.907 103 D CB -0.451 40.347 40.800 -0.002 0.000 0.899 103 D HN 0.192 8.470 8.370 -0.025 0.077 0.527 104 L N -3.681 117.579 121.223 0.062 0.000 2.492 104 L HA -0.013 4.392 4.340 0.109 0.000 0.223 104 L C 0.345 177.317 176.870 0.169 0.000 1.132 104 L CA 0.055 54.969 54.840 0.123 0.000 0.850 104 L CB -0.271 41.836 42.059 0.080 0.000 0.966 104 L HN -0.927 7.244 8.230 0.048 0.089 0.454 105 H N 0.867 119.922 119.070 -0.026 0.000 3.513 105 H HA -0.217 4.257 4.556 -0.137 0.000 0.253 105 H C -0.357 174.952 175.328 -0.031 0.000 1.514 105 H CA 1.856 57.864 56.048 -0.066 0.000 1.565 105 H CB -1.241 28.492 29.762 -0.049 0.000 1.776 105 H HN -0.469 7.799 8.280 0.258 0.167 0.562 106 K N 2.607 123.005 120.400 -0.002 0.000 2.803 106 K HA 0.069 4.409 4.320 0.033 0.000 0.166 106 K C -0.484 176.155 176.600 0.065 0.000 1.975 106 K CA 0.712 57.032 56.287 0.055 0.000 1.390 106 K CB 0.760 33.334 32.500 0.122 0.000 2.217 106 K HN -0.080 8.068 8.250 -0.141 0.018 0.591 107 Y N -1.235 119.092 120.300 0.045 0.000 2.476 107 Y HA 0.071 4.657 4.550 0.061 0.000 0.283 107 Y C 0.021 175.950 175.900 0.048 0.000 1.109 107 Y CA 0.023 58.162 58.100 0.065 0.000 1.246 107 Y CB 0.662 39.188 38.460 0.109 0.000 1.068 107 Y HN -0.879 7.498 8.280 0.161 0.000 0.552 108 I N 3.043 123.111 120.570 -0.836 0.000 2.821 108 I HA -0.275 3.523 4.170 -0.621 0.000 0.294 108 I C -1.847 174.120 176.117 -0.249 0.000 1.210 108 I CA -0.431 60.492 61.300 -0.629 0.000 1.430 108 I CB -0.211 37.390 38.000 -0.666 0.000 1.356 108 I HN -0.465 7.122 8.210 -1.038 0.000 0.563 109 P HA 0.013 4.415 4.420 -0.030 0.000 0.267 109 P C -1.299 175.955 177.300 -0.078 0.000 1.205 109 P CA -0.058 63.008 63.100 -0.056 0.000 0.765 109 P CB 0.446 32.138 31.700 -0.014 0.000 0.828 110 R N 0.000 120.466 120.500 -0.056 0.000 2.786 110 R HA 0.000 4.317 4.340 -0.038 0.000 0.208 110 R CA 0.000 56.068 56.100 -0.053 0.000 0.921 110 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 110 R HN 0.000 8.247 8.270 -0.039 0.000 0.535