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 1w09_1_A DATA FIRST_RESID 3 DATA SEQUENCE LLKANKDLIS AGLKEFSVLL NQQVFNDPLV SEEDMVTVVE DWMNFYINYY DATA SEQUENCE RQQVTGEPQE RDKALQELRQ ELNTLANPFL AKYRDFLKSH EL 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 3 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 3 L C 0.000 176.861 176.870 -0.015 0.000 1.165 3 L CA 0.000 54.831 54.840 -0.014 0.000 0.813 3 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 4 L N 0.199 121.414 121.223 -0.013 0.000 2.728 4 L HA -0.287 4.047 4.340 -0.010 0.000 0.527 4 L C 0.491 177.350 176.870 -0.017 0.000 1.002 4 L CA -0.132 54.701 54.840 -0.012 0.000 1.273 4 L CB 1.171 43.225 42.059 -0.009 0.000 1.435 4 L HN 0.154 8.378 8.230 -0.012 0.000 0.711 5 K N 4.351 124.741 120.400 -0.016 0.000 2.360 5 K HA -0.252 4.053 4.320 -0.026 0.000 0.201 5 K C 1.385 177.972 176.600 -0.022 0.000 1.046 5 K CA 2.299 58.574 56.287 -0.021 0.000 0.945 5 K CB 0.032 32.521 32.500 -0.018 0.000 0.750 5 K HN 0.452 8.694 8.250 -0.013 0.000 0.464 6 A N -1.310 121.501 122.820 -0.015 0.000 1.877 6 A HA -0.234 4.080 4.320 -0.009 0.000 0.216 6 A C 2.070 179.643 177.584 -0.019 0.000 1.186 6 A CA 2.963 54.994 52.037 -0.010 0.000 0.620 6 A CB -0.941 18.059 19.000 -0.000 0.000 0.822 6 A HN 0.379 8.465 8.150 -0.012 0.057 0.443 7 N N -2.001 116.685 118.700 -0.023 0.000 2.039 7 N HA -0.343 4.380 4.740 -0.029 0.000 0.193 7 N C 2.244 177.713 175.510 -0.069 0.000 1.044 7 N CA 3.776 56.803 53.050 -0.037 0.000 0.847 7 N CB -0.027 38.440 38.487 -0.032 0.000 1.030 7 N HN -0.561 7.808 8.380 -0.019 0.000 0.422 8 K N -0.504 119.858 120.400 -0.063 0.000 2.152 8 K HA -0.341 3.921 4.320 -0.097 0.000 0.206 8 K C 2.060 178.605 176.600 -0.091 0.000 1.048 8 K CA 3.347 59.587 56.287 -0.079 0.000 0.933 8 K CB -0.170 32.294 32.500 -0.059 0.000 0.721 8 K HN -0.744 7.477 8.250 -0.048 0.000 0.447 9 D N 0.011 120.370 120.400 -0.069 0.000 2.117 9 D HA -0.223 4.378 4.640 -0.065 0.000 0.198 9 D C 2.058 178.305 176.300 -0.088 0.000 0.982 9 D CA 3.355 57.317 54.000 -0.064 0.000 0.828 9 D CB 0.078 40.857 40.800 -0.035 0.000 0.967 9 D HN -0.120 8.001 8.370 -0.053 0.217 0.464 10 L N -0.069 121.100 121.223 -0.090 0.000 2.017 10 L HA -0.335 3.969 4.340 -0.059 0.000 0.208 10 L C 1.775 178.462 176.870 -0.305 0.000 1.073 10 L CA 3.303 58.072 54.840 -0.118 0.000 0.745 10 L CB 0.004 42.031 42.059 -0.054 0.000 0.894 10 L HN -0.389 7.719 8.230 -0.069 0.080 0.432 11 I N -1.702 118.670 120.570 -0.332 0.000 2.142 11 I HA -0.571 3.171 4.170 -0.713 0.000 0.240 11 I C 2.287 178.204 176.117 -0.334 0.000 1.078 11 I CA 2.566 63.606 61.300 -0.434 0.000 1.343 11 I CB -1.706 36.118 38.000 -0.293 0.000 1.046 11 I HN -0.222 7.848 8.210 -0.233 0.000 0.405 12 S N 0.369 115.943 115.700 -0.210 0.000 2.402 12 S HA -0.439 3.942 4.470 -0.148 0.000 0.233 12 S C 2.090 176.594 174.600 -0.160 0.000 1.030 12 S CA 3.720 61.827 58.200 -0.155 0.000 1.003 12 S CB -0.322 62.815 63.200 -0.105 0.000 0.813 12 S HN 0.199 8.402 8.310 -0.178 0.000 0.477 13 A N 0.758 123.475 122.820 -0.171 0.000 1.898 13 A HA -0.245 4.016 4.320 -0.098 0.000 0.216 13 A C 1.794 179.256 177.584 -0.203 0.000 1.181 13 A CA 2.671 54.626 52.037 -0.137 0.000 0.620 13 A CB -0.792 18.157 19.000 -0.084 0.000 0.819 13 A HN -0.092 7.824 8.150 -0.181 0.125 0.442 14 G N -1.721 106.872 108.800 -0.345 0.000 2.443 14 G HA2 -0.226 3.345 3.960 -0.649 0.000 0.219 14 G HA3 -0.226 3.354 3.960 -0.634 0.000 0.219 14 G C 1.440 176.094 174.900 -0.411 0.000 1.131 14 G CA 1.690 46.475 45.100 -0.525 0.000 0.775 14 G HN -0.292 7.668 8.290 -0.407 0.086 0.547 15 L N 2.668 123.725 121.223 -0.277 0.000 1.993 15 L HA -0.257 4.019 4.340 -0.106 0.000 0.206 15 L C 1.429 178.243 176.870 -0.093 0.000 1.074 15 L CA 2.762 57.513 54.840 -0.148 0.000 0.746 15 L CB -0.926 41.054 42.059 -0.133 0.000 0.896 15 L HN 0.396 8.219 8.230 -0.298 0.228 0.435 16 K N -0.773 119.566 120.400 -0.102 0.000 2.103 16 K HA -0.434 3.843 4.320 -0.072 0.000 0.207 16 K C 2.355 178.911 176.600 -0.073 0.000 1.048 16 K CA 3.645 59.885 56.287 -0.078 0.000 0.930 16 K CB -0.207 32.252 32.500 -0.069 0.000 0.716 16 K HN 0.504 8.570 8.250 -0.119 0.113 0.444 17 E N -0.944 119.207 120.200 -0.082 0.000 2.051 17 E HA -0.313 4.016 4.350 -0.034 0.000 0.192 17 E C 2.535 179.128 176.600 -0.012 0.000 0.991 17 E CA 3.046 59.418 56.400 -0.045 0.000 0.799 17 E CB -0.356 29.324 29.700 -0.033 0.000 0.748 17 E HN -0.241 7.931 8.360 -0.118 0.117 0.449 18 F N 1.076 120.880 119.950 -0.243 0.000 2.128 18 F HA -0.149 4.219 4.527 -0.265 0.000 0.295 18 F C 2.086 177.751 175.800 -0.224 0.000 1.100 18 F CA 1.879 59.740 58.000 -0.230 0.000 1.260 18 F CB 0.092 38.982 39.000 -0.184 0.000 1.009 18 F HN -0.155 8.030 8.300 -0.015 0.106 0.476 19 S N -0.204 115.434 115.700 -0.104 0.000 2.353 19 S HA -0.386 3.938 4.470 -0.245 0.000 0.222 19 S C 2.192 176.666 174.600 -0.210 0.000 1.035 19 S CA 4.485 62.578 58.200 -0.179 0.000 1.025 19 S CB -0.147 62.994 63.200 -0.098 0.000 0.902 19 S HN 0.555 8.749 8.310 -0.010 0.109 0.440 20 V N 0.738 120.559 119.914 -0.156 0.000 2.515 20 V HA -0.326 3.718 4.120 -0.127 0.000 0.250 20 V C 2.071 178.044 176.094 -0.201 0.000 1.058 20 V CA 2.967 65.180 62.300 -0.143 0.000 1.064 20 V CB -0.638 31.128 31.823 -0.095 0.000 0.675 20 V HN 0.091 8.098 8.190 -0.120 0.111 0.461 21 L N -0.004 121.059 121.223 -0.268 0.000 2.027 21 L HA -0.345 3.829 4.340 -0.276 0.000 0.206 21 L C 1.713 178.262 176.870 -0.535 0.000 1.074 21 L CA 3.538 58.151 54.840 -0.378 0.000 0.745 21 L CB 0.009 41.771 42.059 -0.494 0.000 0.898 21 L HN -0.527 7.464 8.230 -0.231 0.100 0.433 22 L N -3.524 117.255 121.223 -0.739 0.000 2.046 22 L HA -0.404 2.881 4.340 -1.757 0.000 0.208 22 L C 2.756 179.252 176.870 -0.623 0.000 1.077 22 L CA 3.451 57.605 54.840 -1.142 0.000 0.747 22 L CB -0.683 40.694 42.059 -1.136 0.000 0.896 22 L HN 0.315 8.139 8.230 -0.676 0.000 0.432 23 N N -3.499 115.000 118.700 -0.335 0.000 2.446 23 N HA -0.104 4.596 4.740 -0.066 0.000 0.179 23 N C 0.804 176.282 175.510 -0.053 0.000 1.054 23 N CA 1.661 54.632 53.050 -0.132 0.000 0.905 23 N CB 0.287 38.710 38.487 -0.106 0.000 0.973 23 N HN -0.362 7.809 8.380 -0.348 0.000 0.448 24 Q N -2.048 117.691 119.800 -0.102 0.000 2.219 24 Q HA 0.075 4.427 4.340 0.019 0.000 0.209 24 Q C 0.002 176.001 176.000 -0.002 0.000 0.854 24 Q CA -0.614 55.170 55.803 -0.031 0.000 0.960 24 Q CB 0.841 29.544 28.738 -0.057 0.000 1.116 24 Q HN -0.276 7.638 8.270 -0.196 0.239 0.500 25 Q N -0.779 118.994 119.800 -0.045 0.000 2.539 25 Q HA -0.163 4.147 4.340 -0.050 0.000 0.268 25 Q C 0.081 176.069 176.000 -0.021 0.000 1.109 25 Q CA 0.850 56.607 55.803 -0.077 0.000 0.968 25 Q CB 0.816 29.443 28.738 -0.185 0.000 1.309 25 Q HN -0.502 7.643 8.270 -0.106 0.061 0.497 26 V N 0.571 120.435 119.914 -0.084 0.000 2.435 26 V HA 0.156 4.407 4.120 0.219 0.000 0.290 26 V C -1.090 174.964 176.094 -0.067 0.000 1.030 26 V CA -1.079 61.248 62.300 0.046 0.000 0.881 26 V CB 0.774 32.640 31.823 0.071 0.000 0.983 26 V HN 0.003 8.135 8.190 -0.096 0.000 0.445 27 F N 8.537 128.525 119.950 0.062 0.000 2.293 27 F HA 0.153 4.801 4.527 0.202 0.000 0.370 27 F C -0.802 175.092 175.800 0.157 0.000 1.090 27 F CA -1.053 57.001 58.000 0.089 0.000 1.133 27 F CB -0.110 38.788 39.000 -0.170 0.000 1.360 27 F HN 0.193 8.848 8.300 0.592 0.000 0.489 28 N N 3.064 121.945 118.700 0.302 0.000 2.264 28 N HA 0.136 5.019 4.740 0.238 0.000 0.288 28 N C -2.527 173.108 175.510 0.209 0.000 1.094 28 N CA -0.866 52.321 53.050 0.229 0.000 0.817 28 N CB 3.456 42.035 38.487 0.154 0.000 1.604 28 N HN -0.012 8.528 8.380 0.266 0.000 0.473 29 D N 1.407 121.908 120.400 0.169 0.000 2.255 29 D HA 0.346 5.176 4.640 0.153 -0.098 0.249 29 D C -1.287 175.069 176.300 0.092 0.000 1.078 29 D CA -1.626 52.452 54.000 0.130 0.000 0.896 29 D CB 0.467 41.323 40.800 0.094 0.000 1.194 29 D HN -0.031 8.432 8.370 0.156 0.000 0.429 30 P HA 0.016 4.488 4.420 0.086 0.000 0.269 30 P C -1.923 175.450 177.300 0.122 0.000 1.215 30 P CA 0.027 63.179 63.100 0.087 0.000 0.780 30 P CB 0.892 32.630 31.700 0.062 0.000 0.898 31 L N 0.084 121.393 121.223 0.143 0.000 2.334 31 L HA 0.269 4.844 4.340 0.225 -0.100 0.275 31 L C 0.753 177.711 176.870 0.148 0.000 1.036 31 L CA -0.858 54.095 54.840 0.189 0.000 0.807 31 L CB 1.093 43.275 42.059 0.204 0.000 1.231 31 L HN -0.008 8.300 8.230 0.130 0.000 0.438 32 V N 2.588 122.623 119.914 0.203 0.000 2.775 32 V HA -0.020 4.150 4.120 0.083 0.000 0.299 32 V C -0.338 175.862 176.094 0.175 0.000 1.062 32 V CA 0.050 62.438 62.300 0.146 0.000 1.063 32 V CB 1.384 33.261 31.823 0.091 0.000 0.994 32 V HN -0.013 8.347 8.190 0.283 0.000 0.483 33 S N 6.209 121.957 115.700 0.079 0.000 2.634 33 S HA 0.070 4.553 4.470 0.021 0.000 0.261 33 S C 0.387 175.033 174.600 0.077 0.000 1.271 33 S CA -0.186 58.043 58.200 0.047 0.000 0.985 33 S CB 1.503 64.704 63.200 0.002 0.000 0.968 33 S HN -0.149 8.188 8.310 0.045 0.000 0.568 34 E N 2.068 122.294 120.200 0.042 0.000 2.077 34 E HA -0.376 4.033 4.350 0.099 0.000 0.193 34 E C 2.138 178.733 176.600 -0.009 0.000 0.989 34 E CA 3.925 60.348 56.400 0.039 0.000 0.800 34 E CB -0.008 29.697 29.700 0.009 0.000 0.746 34 E HN 0.577 8.939 8.360 0.004 0.000 0.452 35 E N -0.843 119.347 120.200 -0.017 0.000 2.153 35 E HA -0.247 4.085 4.350 -0.030 0.000 0.194 35 E C 1.999 178.570 176.600 -0.048 0.000 0.988 35 E CA 3.095 59.477 56.400 -0.030 0.000 0.811 35 E CB -0.609 29.076 29.700 -0.025 0.000 0.746 35 E HN 0.236 8.588 8.360 -0.013 0.000 0.466 36 D N -1.351 119.021 120.400 -0.046 0.000 2.149 36 D HA -0.199 4.393 4.640 -0.080 0.000 0.201 36 D C 2.090 178.315 176.300 -0.126 0.000 0.972 36 D CA 2.911 56.867 54.000 -0.074 0.000 0.835 36 D CB -0.225 40.545 40.800 -0.050 0.000 0.966 36 D HN 0.075 8.323 8.370 -0.026 0.106 0.476 37 M N 0.467 119.994 119.600 -0.123 0.000 2.132 37 M HA -0.271 4.046 4.480 -0.272 0.000 0.263 37 M C 2.028 178.216 176.300 -0.188 0.000 1.065 37 M CA 3.169 58.338 55.300 -0.218 0.000 1.122 37 M CB 0.092 32.519 32.600 -0.288 0.000 1.365 37 M HN -0.274 7.889 8.290 -0.066 0.087 0.411 38 V N -0.480 119.363 119.914 -0.120 0.000 2.287 38 V HA -0.520 3.563 4.120 -0.062 0.000 0.248 38 V C 2.167 178.217 176.094 -0.075 0.000 1.053 38 V CA 4.140 66.396 62.300 -0.074 0.000 1.027 38 V CB -1.561 30.236 31.823 -0.043 0.000 0.646 38 V HN 0.586 8.612 8.190 -0.095 0.107 0.447 39 T N 1.650 116.145 114.554 -0.099 0.000 2.684 39 T HA -0.310 3.997 4.350 -0.072 0.000 0.267 39 T C 2.023 176.611 174.700 -0.186 0.000 1.036 39 T CA 4.846 66.880 62.100 -0.110 0.000 1.148 39 T CB -0.292 68.512 68.868 -0.106 0.000 0.863 39 T HN -0.441 7.740 8.240 -0.097 0.000 0.436 40 V N 1.560 121.294 119.914 -0.301 0.000 2.287 40 V HA -0.434 3.327 4.120 -0.597 0.000 0.248 40 V C 2.200 177.922 176.094 -0.620 0.000 1.053 40 V CA 4.310 66.249 62.300 -0.601 0.000 1.027 40 V CB -0.795 30.565 31.823 -0.772 0.000 0.646 40 V HN -0.227 7.807 8.190 -0.260 0.000 0.447 41 V N 0.010 119.795 119.914 -0.215 0.000 2.295 41 V HA -0.510 4.000 4.120 0.650 0.000 0.246 41 V C 2.264 178.513 176.094 0.260 0.000 1.049 41 V CA 3.842 66.294 62.300 0.254 0.000 1.024 41 V CB -1.277 30.723 31.823 0.295 0.000 0.648 41 V HN 0.311 8.275 8.190 -0.199 0.106 0.447 42 E N 0.550 120.810 120.200 0.100 0.000 2.058 42 E HA -0.440 3.995 4.350 0.142 0.000 0.194 42 E C 2.062 178.719 176.600 0.095 0.000 0.997 42 E CA 3.647 60.105 56.400 0.097 0.000 0.801 42 E CB -0.206 29.518 29.700 0.039 0.000 0.746 42 E HN 0.255 8.523 8.360 0.028 0.108 0.450 43 D N 0.231 120.636 120.400 0.009 0.000 2.104 43 D HA -0.262 4.400 4.640 0.036 0.000 0.194 43 D C 2.313 178.717 176.300 0.175 0.000 0.994 43 D CA 4.155 58.159 54.000 0.008 0.000 0.830 43 D CB -0.094 40.618 40.800 -0.145 0.000 0.959 43 D HN 0.139 8.360 8.370 -0.069 0.107 0.452 44 W N -1.044 120.324 121.300 0.113 0.000 2.363 44 W HA -0.262 4.501 4.660 0.171 0.000 0.296 44 W C 2.395 179.002 176.519 0.148 0.000 1.212 44 W CA 2.567 60.016 57.345 0.174 0.000 1.260 44 W CB -0.456 29.174 29.460 0.283 0.000 1.131 44 W HN 0.027 8.200 8.180 0.102 0.069 0.530 45 M N -0.084 119.710 119.600 0.324 0.000 2.156 45 M HA -0.473 4.029 4.480 0.036 0.000 0.264 45 M C 1.755 178.122 176.300 0.112 0.000 1.067 45 M CA 4.054 59.441 55.300 0.145 0.000 1.131 45 M CB -0.039 32.656 32.600 0.157 0.000 1.368 45 M HN 0.242 8.648 8.290 0.361 0.101 0.416 46 N N 0.023 118.798 118.700 0.126 0.000 2.216 46 N HA -0.247 4.529 4.740 0.059 0.000 0.183 46 N C 2.238 177.792 175.510 0.074 0.000 1.017 46 N CA 3.721 56.822 53.050 0.084 0.000 0.861 46 N CB 0.318 38.852 38.487 0.077 0.000 0.986 46 N HN 0.154 8.624 8.380 0.150 0.000 0.428 47 F N 2.670 122.605 119.950 -0.025 0.000 2.134 47 F HA -0.355 4.144 4.527 -0.047 0.000 0.299 47 F C 1.521 177.256 175.800 -0.108 0.000 1.097 47 F CA 3.875 61.828 58.000 -0.077 0.000 1.264 47 F CB -0.147 38.778 39.000 -0.124 0.000 1.001 47 F HN 0.314 8.674 8.300 0.278 0.107 0.479 48 Y N -1.456 118.350 120.300 -0.822 0.000 2.200 48 Y HA -0.337 3.102 4.550 -1.851 0.000 0.290 48 Y C 2.277 177.735 175.900 -0.737 0.000 1.137 48 Y CA 2.928 60.340 58.100 -1.147 0.000 1.163 48 Y CB -0.288 37.779 38.460 -0.654 0.000 0.988 48 Y HN -0.435 7.690 8.280 -0.257 0.000 0.518 49 I N -0.380 120.125 120.570 -0.109 0.000 2.091 49 I HA -0.631 3.614 4.170 0.125 0.000 0.239 49 I C 2.209 178.310 176.117 -0.027 0.000 1.061 49 I CA 3.410 64.716 61.300 0.010 0.000 1.317 49 I CB -1.063 36.958 38.000 0.035 0.000 1.031 49 I HN 0.014 8.193 8.210 -0.052 0.000 0.401 50 N N -0.833 117.832 118.700 -0.059 0.000 2.166 50 N HA -0.329 4.404 4.740 -0.011 0.000 0.186 50 N C 2.280 177.749 175.510 -0.069 0.000 1.019 50 N CA 2.830 55.856 53.050 -0.041 0.000 0.856 50 N CB -0.086 38.385 38.487 -0.026 0.000 0.993 50 N HN -0.143 8.200 8.380 -0.061 0.000 0.426 51 Y N 1.485 121.564 120.300 -0.368 0.000 2.128 51 Y HA -0.462 3.925 4.550 -0.272 0.000 0.284 51 Y C 2.283 177.995 175.900 -0.313 0.000 1.154 51 Y CA 3.753 61.582 58.100 -0.452 0.000 1.149 51 Y CB 0.023 37.948 38.460 -0.891 0.000 0.976 51 Y HN -0.424 7.623 8.280 -0.233 0.093 0.505 52 Y N -4.911 115.512 120.300 0.205 0.000 2.337 52 Y HA -0.239 4.418 4.550 0.179 0.000 0.293 52 Y C 1.581 177.514 175.900 0.054 0.000 1.123 52 Y CA 2.247 60.413 58.100 0.110 0.000 1.201 52 Y CB -0.602 37.857 38.460 -0.002 0.000 1.011 52 Y HN -0.096 7.964 8.280 -0.367 0.000 0.545 53 R N -4.406 116.184 120.500 0.149 0.000 2.152 53 R HA -0.347 4.047 4.340 0.089 0.000 0.232 53 R C 1.124 177.457 176.300 0.056 0.000 1.117 53 R CA 2.596 58.746 56.100 0.083 0.000 0.981 53 R CB -0.151 30.177 30.300 0.047 0.000 0.870 53 R HN -0.436 7.900 8.270 0.110 0.000 0.451 54 Q N -4.091 115.734 119.800 0.041 0.000 2.396 54 Q HA -0.005 4.340 4.340 0.008 0.000 0.209 54 Q C 1.275 177.291 176.000 0.027 0.000 0.906 54 Q CA 1.016 56.823 55.803 0.007 0.000 0.927 54 Q CB 0.719 29.428 28.738 -0.048 0.000 1.069 54 Q HN -0.718 7.551 8.270 0.042 0.026 0.523 55 Q N -0.272 119.585 119.800 0.094 0.000 2.526 55 Q HA 0.129 4.513 4.340 0.074 0.000 0.353 55 Q C -1.836 174.236 176.000 0.120 0.000 0.977 55 Q CA -0.241 55.640 55.803 0.130 0.000 1.027 55 Q CB 0.370 29.271 28.738 0.273 0.000 1.272 55 Q HN -0.550 7.674 8.270 0.140 0.130 0.420 56 V N -3.669 116.290 119.914 0.075 0.000 3.046 56 V HA 0.256 4.406 4.120 0.052 0.000 0.316 56 V C -0.713 175.400 176.094 0.031 0.000 1.104 56 V CA -2.720 59.610 62.300 0.051 0.000 1.006 56 V CB 1.864 33.713 31.823 0.043 0.000 1.058 56 V HN -0.516 7.630 8.190 0.060 0.080 0.440 57 T N 1.861 116.428 114.554 0.021 0.000 2.838 57 T HA 0.210 4.568 4.350 0.014 0.000 0.292 57 T C -0.272 174.433 174.700 0.008 0.000 1.113 57 T CA -1.568 60.540 62.100 0.014 0.000 1.008 57 T CB 1.834 70.710 68.868 0.013 0.000 1.259 57 T HN 0.308 8.558 8.240 0.018 0.000 0.520 58 G N 0.772 109.576 108.800 0.006 0.000 2.584 58 G HA2 -0.315 3.888 3.960 0.002 0.000 0.229 58 G HA3 -0.315 3.646 3.960 0.002 0.000 0.229 58 G C -1.309 173.593 174.900 0.003 0.000 1.320 58 G CA -0.291 44.811 45.100 0.003 0.000 0.891 58 G HN -0.038 8.256 8.290 0.006 0.000 0.573 59 E N 1.420 121.621 120.200 0.002 0.000 2.408 59 E HA 0.164 4.516 4.350 0.002 0.000 0.259 59 E C 0.085 176.687 176.600 0.003 0.000 1.110 59 E CA -1.778 54.623 56.400 0.002 0.000 0.929 59 E CB -0.260 29.441 29.700 0.001 0.000 0.971 59 E HN -0.469 8.036 8.360 0.001 -0.145 0.438 60 P HA -0.120 4.305 4.420 0.007 0.000 0.223 60 P C 1.196 178.499 177.300 0.005 0.000 1.151 60 P CA 2.555 65.658 63.100 0.006 0.000 0.787 60 P CB 0.371 32.074 31.700 0.005 0.000 0.788 61 Q N -1.999 117.803 119.800 0.003 0.000 2.079 61 Q HA -0.301 4.041 4.340 0.002 0.000 0.200 61 Q C 2.295 178.295 176.000 -0.000 0.000 0.974 61 Q CA 4.436 60.240 55.803 0.001 0.000 0.840 61 Q CB -0.618 28.120 28.738 -0.000 0.000 0.898 61 Q HN 0.665 8.901 8.270 0.002 0.036 0.430 62 E N -0.846 119.353 120.200 -0.002 0.000 2.077 62 E HA -0.346 3.999 4.350 -0.008 0.000 0.193 62 E C 2.322 178.920 176.600 -0.004 0.000 0.989 62 E CA 2.482 58.879 56.400 -0.005 0.000 0.800 62 E CB -0.832 28.864 29.700 -0.007 0.000 0.746 62 E HN -0.404 7.955 8.360 -0.001 0.000 0.452 63 R N -1.002 119.500 120.500 0.003 0.000 2.094 63 R HA -0.379 3.968 4.340 0.011 0.000 0.239 63 R C 2.281 178.587 176.300 0.011 0.000 1.137 63 R CA 3.342 59.448 56.100 0.011 0.000 0.943 63 R CB -0.355 29.956 30.300 0.017 0.000 0.850 63 R HN -0.846 7.426 8.270 0.004 0.000 0.433 64 D N -0.895 119.510 120.400 0.009 0.000 2.123 64 D HA -0.239 4.409 4.640 0.015 0.000 0.196 64 D C 2.104 178.406 176.300 0.004 0.000 0.992 64 D CA 3.471 57.477 54.000 0.009 0.000 0.833 64 D CB -0.107 40.697 40.800 0.008 0.000 0.954 64 D HN -0.271 8.103 8.370 0.008 0.000 0.455 65 K N -1.035 119.364 120.400 -0.003 0.000 2.147 65 K HA -0.304 4.201 4.320 -0.006 -0.188 0.205 65 K C 2.302 178.891 176.600 -0.018 0.000 1.049 65 K CA 3.151 59.432 56.287 -0.009 0.000 0.936 65 K CB -0.110 32.383 32.500 -0.012 0.000 0.722 65 K HN -0.407 7.766 8.250 -0.003 0.075 0.446 66 A N -0.039 122.768 122.820 -0.021 0.000 1.897 66 A HA -0.179 4.104 4.320 -0.062 0.000 0.215 66 A C 1.969 179.537 177.584 -0.028 0.000 1.181 66 A CA 2.997 55.008 52.037 -0.043 0.000 0.620 66 A CB -0.468 18.503 19.000 -0.049 0.000 0.821 66 A HN -0.262 7.756 8.150 -0.013 0.124 0.443 67 L N -2.026 119.202 121.223 0.007 0.000 2.109 67 L HA -0.290 4.082 4.340 0.054 0.000 0.207 67 L C 2.330 179.212 176.870 0.021 0.000 1.086 67 L CA 2.987 57.846 54.840 0.032 0.000 0.760 67 L CB -0.982 41.102 42.059 0.042 0.000 0.910 67 L HN -0.062 8.094 8.230 0.010 0.080 0.437 68 Q N -0.495 119.311 119.800 0.010 0.000 2.049 68 Q HA -0.335 4.015 4.340 0.017 0.000 0.198 68 Q C 2.310 178.313 176.000 0.004 0.000 0.971 68 Q CA 3.198 59.007 55.803 0.010 0.000 0.833 68 Q CB -0.664 28.078 28.738 0.007 0.000 0.896 68 Q HN 0.488 8.762 8.270 0.006 0.000 0.434 69 E N 0.388 120.583 120.200 -0.010 0.000 2.110 69 E HA -0.328 4.017 4.350 -0.009 0.000 0.193 69 E C 2.704 179.291 176.600 -0.022 0.000 0.988 69 E CA 2.655 59.044 56.400 -0.018 0.000 0.804 69 E CB -0.111 29.568 29.700 -0.035 0.000 0.745 69 E HN -0.402 7.950 8.360 -0.013 0.000 0.458 70 L N -0.297 120.907 121.223 -0.032 0.000 2.017 70 L HA -0.348 3.952 4.340 -0.067 0.000 0.208 70 L C 1.168 178.042 176.870 0.006 0.000 1.073 70 L CA 3.576 58.394 54.840 -0.037 0.000 0.745 70 L CB -0.033 42.008 42.059 -0.031 0.000 0.894 70 L HN -0.161 8.039 8.230 -0.030 0.012 0.432 71 R N -1.538 118.976 120.500 0.024 0.000 2.103 71 R HA -0.531 3.838 4.340 0.048 0.000 0.242 71 R C 2.334 178.662 176.300 0.048 0.000 1.142 71 R CA 3.805 59.929 56.100 0.040 0.000 0.960 71 R CB -0.404 29.919 30.300 0.038 0.000 0.858 71 R HN -0.425 7.858 8.270 0.022 0.000 0.439 72 Q N -2.275 117.547 119.800 0.036 0.000 2.172 72 Q HA -0.215 4.155 4.340 0.049 0.000 0.200 72 Q C 2.355 178.386 176.000 0.052 0.000 0.964 72 Q CA 3.128 58.955 55.803 0.041 0.000 0.855 72 Q CB -0.107 28.647 28.738 0.027 0.000 0.918 72 Q HN -0.274 8.007 8.270 0.024 0.003 0.444 73 E N 1.645 121.869 120.200 0.040 0.000 2.051 73 E HA -0.263 4.114 4.350 0.045 0.000 0.192 73 E C 2.429 179.101 176.600 0.120 0.000 0.991 73 E CA 2.984 59.414 56.400 0.050 0.000 0.799 73 E CB -0.384 29.319 29.700 0.004 0.000 0.748 73 E HN -0.076 8.069 8.360 0.022 0.228 0.449 74 L N -2.330 118.973 121.223 0.132 0.000 2.056 74 L HA -0.411 4.208 4.340 0.465 0.000 0.207 74 L C 1.969 179.003 176.870 0.274 0.000 1.078 74 L CA 3.002 58.002 54.840 0.267 0.000 0.749 74 L CB -0.686 41.447 42.059 0.122 0.000 0.901 74 L HN 0.541 8.816 8.230 0.075 0.000 0.433 75 N N -1.782 117.019 118.700 0.169 0.000 2.137 75 N HA -0.371 4.464 4.740 0.158 0.000 0.190 75 N C 2.055 177.645 175.510 0.134 0.000 1.017 75 N CA 3.286 56.421 53.050 0.141 0.000 0.859 75 N CB -0.200 38.344 38.487 0.095 0.000 1.002 75 N HN -0.139 8.318 8.380 0.129 0.000 0.428 76 T N 1.938 116.565 114.554 0.120 0.000 2.814 76 T HA -0.215 4.187 4.350 0.086 0.000 0.254 76 T C 2.330 177.098 174.700 0.114 0.000 1.037 76 T CA 3.845 66.004 62.100 0.098 0.000 1.143 76 T CB 0.081 68.991 68.868 0.071 0.000 0.866 76 T HN -0.404 7.895 8.240 0.116 0.011 0.431 77 L N 1.627 122.936 121.223 0.143 0.000 2.127 77 L HA -0.459 3.922 4.340 0.070 0.000 0.211 77 L C 1.622 178.562 176.870 0.118 0.000 1.089 77 L CA 3.177 58.089 54.840 0.120 0.000 0.757 77 L CB -0.392 41.773 42.059 0.178 0.000 0.899 77 L HN 0.265 8.589 8.230 0.157 0.000 0.434 78 A N -2.877 120.076 122.820 0.222 0.000 1.968 78 A HA -0.269 4.207 4.320 0.260 0.000 0.217 78 A C 1.342 179.035 177.584 0.181 0.000 1.169 78 A CA 3.019 55.209 52.037 0.254 0.000 0.638 78 A CB -0.757 18.450 19.000 0.346 0.000 0.812 78 A HN 0.726 8.914 8.150 0.273 0.126 0.446 79 N N -1.102 117.680 118.700 0.138 0.000 2.036 79 N HA -0.152 4.639 4.740 0.085 0.000 0.195 79 N C -0.591 174.978 175.510 0.097 0.000 1.037 79 N CA 4.391 57.499 53.050 0.098 0.000 0.855 79 N CB -2.223 36.312 38.487 0.081 0.000 1.033 79 N HN -0.417 7.947 8.380 0.142 0.102 0.423 80 P HA -0.082 4.395 4.420 0.095 0.000 0.217 80 P C 0.965 178.376 177.300 0.186 0.000 1.151 80 P CA 2.021 65.191 63.100 0.116 0.000 0.828 80 P CB -0.305 31.449 31.700 0.089 0.000 0.788 81 F N 0.779 120.739 119.950 0.017 0.000 2.075 81 F HA -0.303 4.246 4.527 0.036 0.000 0.297 81 F C 0.921 176.777 175.800 0.093 0.000 1.113 81 F CA 1.541 59.557 58.000 0.025 0.000 1.218 81 F CB -0.480 38.486 39.000 -0.057 0.000 0.984 81 F HN -1.025 7.438 8.300 0.271 0.000 0.472 82 L N -2.573 118.557 121.223 -0.155 0.000 2.129 82 L HA -0.517 3.530 4.340 -0.489 0.000 0.212 82 L C 2.227 179.081 176.870 -0.026 0.000 1.087 82 L CA 3.003 57.706 54.840 -0.230 0.000 0.757 82 L CB -0.871 41.121 42.059 -0.111 0.000 0.896 82 L HN 0.167 8.402 8.230 0.009 0.000 0.434 83 A N -1.058 121.792 122.820 0.051 0.000 1.898 83 A HA -0.329 4.027 4.320 0.061 0.000 0.216 83 A C 1.725 179.387 177.584 0.130 0.000 1.181 83 A CA 3.243 55.328 52.037 0.081 0.000 0.620 83 A CB -0.862 18.185 19.000 0.079 0.000 0.819 83 A HN -0.430 7.640 8.150 0.067 0.120 0.442 84 K N -0.764 119.749 120.400 0.189 0.000 2.063 84 K HA -0.241 4.394 4.320 0.196 -0.197 0.208 84 K C 2.861 179.668 176.600 0.345 0.000 1.048 84 K CA 3.035 59.477 56.287 0.258 0.000 0.928 84 K CB -0.155 32.547 32.500 0.337 0.000 0.713 84 K HN -0.429 7.858 8.250 0.194 0.079 0.442 85 Y N -0.063 120.333 120.300 0.161 0.000 2.314 85 Y HA -0.302 4.503 4.550 0.425 0.000 0.293 85 Y C 1.974 177.961 175.900 0.146 0.000 1.129 85 Y CA 2.745 60.962 58.100 0.196 0.000 1.201 85 Y CB 0.059 38.497 38.460 -0.038 0.000 0.999 85 Y HN -0.223 8.229 8.280 0.297 0.005 0.541 86 R N -0.848 119.738 120.500 0.144 0.000 2.073 86 R HA -0.396 3.954 4.340 0.017 0.000 0.234 86 R C 2.055 178.374 176.300 0.032 0.000 1.134 86 R CA 3.438 59.568 56.100 0.051 0.000 0.952 86 R CB -0.498 29.827 30.300 0.042 0.000 0.850 86 R HN 0.104 8.268 8.270 0.153 0.198 0.433 87 D N -1.240 119.212 120.400 0.085 0.000 2.183 87 D HA -0.234 4.433 4.640 0.045 0.000 0.203 87 D C 2.014 178.381 176.300 0.111 0.000 0.969 87 D CA 3.034 57.084 54.000 0.084 0.000 0.842 87 D CB -0.568 40.293 40.800 0.101 0.000 0.957 87 D HN 0.306 8.641 8.370 0.118 0.105 0.484 88 F N 0.385 120.313 119.950 -0.035 0.000 2.293 88 F HA -0.204 4.327 4.527 0.007 0.000 0.300 88 F C 0.364 176.065 175.800 -0.165 0.000 1.086 88 F CA 2.290 60.252 58.000 -0.063 0.000 1.375 88 F CB 0.393 39.357 39.000 -0.059 0.000 1.045 88 F HN -0.532 7.812 8.300 0.263 0.113 0.516 89 L N -2.017 118.999 121.223 -0.345 0.000 2.095 89 L HA -0.275 3.505 4.340 -0.934 0.000 0.204 89 L C 2.698 179.372 176.870 -0.327 0.000 1.080 89 L CA 2.559 57.080 54.840 -0.531 0.000 0.759 89 L CB -1.077 40.768 42.059 -0.357 0.000 0.914 89 L HN 0.043 8.036 8.230 -0.156 0.143 0.439 90 K N -0.362 119.949 120.400 -0.147 0.000 2.147 90 K HA -0.333 3.945 4.320 -0.071 0.000 0.205 90 K C 1.728 178.312 176.600 -0.027 0.000 1.049 90 K CA 2.217 58.464 56.287 -0.067 0.000 0.936 90 K CB -0.586 31.899 32.500 -0.026 0.000 0.722 90 K HN -0.217 7.965 8.250 -0.113 0.000 0.446 91 S N -2.981 112.709 115.700 -0.017 0.000 2.500 91 S HA -0.133 4.350 4.470 0.022 0.000 0.239 91 S C 0.328 174.954 174.600 0.044 0.000 0.989 91 S CA 1.449 59.663 58.200 0.023 0.000 0.951 91 S CB 0.083 63.316 63.200 0.055 0.000 0.759 91 S HN -0.545 7.729 8.310 -0.037 0.015 0.523 92 H N 1.833 120.801 119.070 -0.169 0.000 2.711 92 H HA -0.068 4.394 4.556 -0.158 0.000 0.381 92 H C -0.536 174.737 175.328 -0.091 0.000 1.535 92 H CA 0.929 56.885 56.048 -0.153 0.000 1.470 92 H CB 0.799 30.454 29.762 -0.178 0.000 1.551 92 H HN -0.669 7.467 8.280 0.074 0.188 0.613 93 E N -1.022 119.177 120.200 -0.002 0.000 2.299 93 E HA 0.095 4.443 4.350 -0.003 0.000 0.265 93 E C -0.893 175.706 176.600 -0.001 0.000 0.911 93 E CA -1.022 55.370 56.400 -0.014 0.000 0.789 93 E CB 1.439 31.113 29.700 -0.043 0.000 1.246 93 E HN 0.094 8.420 8.360 -0.057 0.000 0.427 94 L N 0.000 121.221 121.223 -0.004 0.000 2.949 94 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 94 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 94 L CB 0.000 42.062 42.059 0.004 0.000 0.961 94 L HN 0.000 8.226 8.230 -0.007 0.000 0.502