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 1p1e_13_A DATA FIRST_RESID 18 DATA SEQUENCE QVVHTETTEV VLTADPVTGF GIQLQGSVFA TETLSSPPLI SYIEADSPAE DATA SEQUENCE RCGVLQIGDR VMAINGIPTE DSTFEEANQL LRDSSITSKV TLEIEFDVAE DATA SEQUENCE S 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 18 Q HA 0.000 4.350 4.340 0.016 0.000 0.214 18 Q C 0.000 176.012 176.000 0.020 0.000 1.003 18 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 18 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 19 V N 5.572 125.504 119.914 0.031 0.000 2.218 19 V HA 0.132 4.281 4.120 0.048 0.000 0.261 19 V C -1.079 175.058 176.094 0.071 0.000 1.142 19 V CA -0.039 62.291 62.300 0.051 0.000 0.965 19 V CB -0.226 31.630 31.823 0.055 0.000 1.190 19 V HN 0.268 8.475 8.190 0.029 0.000 0.478 20 V N 5.107 125.060 119.914 0.064 0.000 2.407 20 V HA 0.262 4.443 4.120 0.101 0.000 0.291 20 V C -0.807 175.340 176.094 0.089 0.000 1.018 20 V CA -0.672 61.675 62.300 0.078 0.000 0.842 20 V CB 1.728 33.575 31.823 0.040 0.000 0.996 20 V HN -0.149 8.065 8.190 0.039 0.000 0.426 21 H N 9.216 128.290 119.070 0.006 0.000 2.660 21 H HA 0.197 4.739 4.556 -0.024 0.000 0.374 21 H C -1.080 174.193 175.328 -0.093 0.000 1.291 21 H CA 0.599 56.640 56.048 -0.012 0.000 1.437 21 H CB 1.455 31.251 29.762 0.056 0.000 1.509 21 H HN 0.401 8.842 8.280 0.268 0.000 0.614 22 T N -2.686 111.751 114.554 -0.195 0.000 3.401 22 T HA 0.242 4.360 4.350 -0.646 -0.156 0.405 22 T C -1.927 172.459 174.700 -0.522 0.000 1.688 22 T CA -0.572 61.272 62.100 -0.427 0.000 1.143 22 T CB 2.248 70.963 68.868 -0.255 0.000 1.526 22 T HN 0.131 8.214 8.240 -0.261 0.000 0.472 23 E N 1.669 121.367 120.200 -0.837 0.000 2.421 23 E HA 0.254 4.431 4.350 -0.289 0.000 0.276 23 E C -2.387 173.992 176.600 -0.368 0.000 1.154 23 E CA -0.987 55.132 56.400 -0.469 0.000 0.883 23 E CB 2.869 32.433 29.700 -0.226 0.000 1.429 23 E HN 0.396 7.973 8.360 -1.305 0.000 0.436 24 T N -0.688 113.828 114.554 -0.063 0.000 2.767 24 T HA 0.625 5.230 4.350 0.091 -0.201 0.284 24 T C -0.218 174.595 174.700 0.189 0.000 0.973 24 T CA -1.313 60.828 62.100 0.069 0.000 0.996 24 T CB 0.834 69.718 68.868 0.025 0.000 0.927 24 T HN 0.049 8.259 8.240 -0.050 0.000 0.456 25 T N 3.594 118.307 114.554 0.265 0.000 2.943 25 T HA 0.227 4.687 4.350 0.183 0.000 0.284 25 T C -1.001 173.755 174.700 0.093 0.000 1.015 25 T CA -1.906 60.307 62.100 0.189 0.000 1.042 25 T CB 2.063 71.015 68.868 0.139 0.000 1.055 25 T HN 0.884 9.204 8.240 0.296 0.097 0.500 26 E N 5.293 125.528 120.200 0.059 0.000 2.121 26 E HA 0.310 4.818 4.350 0.034 -0.138 0.255 26 E C -1.064 175.549 176.600 0.022 0.000 0.906 26 E CA -1.117 55.304 56.400 0.035 0.000 0.745 26 E CB 0.910 30.628 29.700 0.030 0.000 1.155 26 E HN 0.311 8.705 8.360 0.057 0.000 0.424 27 V N 5.010 124.935 119.914 0.018 0.000 2.318 27 V HA 0.360 4.486 4.120 0.010 0.000 0.271 27 V C -1.556 174.549 176.094 0.019 0.000 1.030 27 V CA -2.133 60.175 62.300 0.013 0.000 0.844 27 V CB -0.505 31.324 31.823 0.009 0.000 1.015 27 V HN 0.639 8.841 8.190 0.021 0.000 0.460 28 V N 8.179 128.109 119.914 0.026 0.000 2.427 28 V HA 0.354 4.692 4.120 0.033 -0.198 0.268 28 V C -1.464 174.673 176.094 0.072 0.000 1.046 28 V CA -0.859 61.465 62.300 0.040 0.000 0.970 28 V CB 0.472 32.317 31.823 0.037 0.000 1.001 28 V HN 0.301 8.505 8.190 0.022 0.000 0.476 29 L N 7.974 129.262 121.223 0.107 0.000 2.325 29 L HA 0.460 4.913 4.340 0.188 0.000 0.278 29 L C -1.062 176.044 176.870 0.394 0.000 1.023 29 L CA -1.969 53.011 54.840 0.233 0.000 0.811 29 L CB 3.150 45.349 42.059 0.234 0.000 1.249 29 L HN 0.861 9.035 8.230 0.071 0.098 0.431 30 T N 5.253 120.000 114.554 0.322 0.000 2.856 30 T HA 0.256 4.860 4.350 0.248 -0.104 0.283 30 T C -1.507 172.990 174.700 -0.339 0.000 1.008 30 T CA -0.458 61.727 62.100 0.142 0.000 0.997 30 T CB 2.199 71.082 68.868 0.025 0.000 0.992 30 T HN 0.445 8.819 8.240 0.223 0.000 0.454 31 A N 4.687 127.188 122.820 -0.532 0.000 2.327 31 A HA 0.011 3.066 4.320 -2.107 0.000 0.283 31 A C -1.249 176.055 177.584 -0.467 0.000 1.127 31 A CA -1.582 49.823 52.037 -1.054 0.000 0.810 31 A CB 1.328 20.006 19.000 -0.537 0.000 1.066 31 A HN 0.240 8.206 8.150 -0.091 0.130 0.492 32 D N 2.392 122.536 120.400 -0.427 0.000 2.256 32 D HA 0.425 4.962 4.640 -0.172 0.000 0.246 32 D C -0.822 175.389 176.300 -0.147 0.000 1.042 32 D CA -2.934 50.936 54.000 -0.217 0.000 0.841 32 D CB 3.248 43.943 40.800 -0.175 0.000 1.223 32 D HN -0.250 7.780 8.370 -0.567 0.000 0.470 33 P HA 0.192 4.579 4.420 -0.054 0.000 0.225 33 P C -1.567 175.706 177.300 -0.045 0.000 1.768 33 P CA 0.374 63.439 63.100 -0.058 0.000 0.943 33 P CB -1.112 30.563 31.700 -0.042 0.000 1.936 34 V N 1.012 120.896 119.914 -0.050 0.000 4.655 34 V HA -0.081 4.025 4.120 -0.023 0.000 0.145 34 V C 0.321 176.401 176.094 -0.023 0.000 1.292 34 V CA 1.535 63.816 62.300 -0.032 0.000 1.119 34 V CB 0.959 32.763 31.823 -0.033 0.000 1.286 34 V HN 0.227 8.297 8.190 -0.068 0.080 0.626 35 T N -3.722 110.814 114.554 -0.030 0.000 2.978 35 T HA 0.141 4.495 4.350 0.007 0.000 0.248 35 T C 1.236 175.933 174.700 -0.004 0.000 1.018 35 T CA -0.535 61.562 62.100 -0.005 0.000 1.026 35 T CB 1.156 70.028 68.868 0.007 0.000 1.032 35 T HN -0.254 7.957 8.240 -0.049 0.000 0.485 36 G N 1.543 110.304 108.800 -0.065 0.000 2.893 36 G HA2 -0.215 3.728 3.960 -0.166 0.000 0.222 36 G HA3 -0.215 3.761 3.960 0.028 0.000 0.222 36 G C -0.535 174.218 174.900 -0.245 0.000 1.345 36 G CA -0.116 44.924 45.100 -0.100 0.000 1.129 36 G HN -0.617 7.614 8.290 -0.097 0.000 0.560 37 F N 4.028 123.998 119.950 0.034 0.000 2.712 37 F HA 0.334 4.878 4.527 0.028 0.000 0.297 37 F C 0.696 176.531 175.800 0.059 0.000 1.114 37 F CA -0.501 57.522 58.000 0.038 0.000 1.305 37 F CB 2.338 41.358 39.000 0.034 0.000 1.086 37 F HN 0.167 8.624 8.300 0.262 0.000 0.599 38 G N -0.312 108.635 108.800 0.244 0.000 2.283 38 G HA2 -0.454 3.810 3.960 0.270 0.000 0.280 38 G HA3 -0.454 3.604 3.960 0.164 0.000 0.280 38 G C -1.486 173.595 174.900 0.302 0.000 1.029 38 G CA 0.760 46.003 45.100 0.238 0.000 0.840 38 G HN 0.161 8.588 8.290 0.229 0.000 0.505 39 I N -3.562 117.195 120.570 0.312 0.000 2.722 39 I HA 0.438 5.038 4.170 0.405 -0.187 0.295 39 I C -2.408 173.829 176.117 0.201 0.000 1.161 39 I CA -1.619 59.856 61.300 0.292 0.000 1.032 39 I CB 3.122 41.223 38.000 0.168 0.000 1.244 39 I HN -0.704 7.657 8.210 0.288 0.022 0.421 40 Q N 7.166 127.091 119.800 0.209 0.000 2.347 40 Q HA 0.415 4.743 4.340 -0.020 0.000 0.271 40 Q C -1.888 174.119 176.000 0.011 0.000 1.064 40 Q CA -1.578 54.238 55.803 0.021 0.000 0.800 40 Q CB 4.020 32.655 28.738 -0.172 0.000 1.304 40 Q HN -0.117 8.368 8.270 0.359 0.000 0.438 41 L N 3.327 124.507 121.223 -0.072 0.000 2.276 41 L HA 0.264 4.557 4.340 -0.078 0.000 0.286 41 L C -0.179 176.529 176.870 -0.271 0.000 1.024 41 L CA -0.524 54.241 54.840 -0.125 0.000 0.826 41 L CB 0.089 42.070 42.059 -0.130 0.000 1.211 41 L HN 0.364 8.542 8.230 -0.086 0.000 0.422 42 Q N 3.355 122.999 119.800 -0.261 0.000 2.261 42 Q HA 0.148 3.987 4.340 -0.836 0.000 0.252 42 Q C 0.614 176.278 176.000 -0.560 0.000 0.915 42 Q CA -0.727 54.793 55.803 -0.472 0.000 0.915 42 Q CB 2.290 30.956 28.738 -0.120 0.000 1.204 42 Q HN -0.135 8.051 8.270 -0.140 0.000 0.421 43 G N 1.000 109.154 108.800 -1.078 0.000 3.440 43 G HA2 -0.024 3.753 3.960 -0.306 0.000 0.263 43 G HA3 -0.024 3.642 3.960 -0.491 0.000 0.263 43 G C -1.458 173.417 174.900 -0.041 0.000 1.236 43 G CA -0.656 44.163 45.100 -0.469 0.000 0.927 43 G HN 0.450 7.227 8.290 -2.522 0.000 0.530 44 S N -2.197 113.520 115.700 0.029 0.000 2.595 44 S HA 0.147 4.703 4.470 0.143 0.000 0.281 44 S C -1.727 172.930 174.600 0.094 0.000 1.117 44 S CA -1.693 56.595 58.200 0.146 0.000 0.873 44 S CB 3.005 66.361 63.200 0.260 0.000 1.108 44 S HN -0.744 7.423 8.310 -0.069 0.101 0.477 45 V N -1.238 118.759 119.914 0.138 0.000 3.398 45 V HA 0.256 4.389 4.120 0.021 0.000 0.298 45 V C -0.789 175.349 176.094 0.073 0.000 1.496 45 V CA 0.005 62.371 62.300 0.110 0.000 1.044 45 V CB 0.675 32.609 31.823 0.185 0.000 0.880 45 V HN 0.076 8.377 8.190 0.185 0.000 0.443 46 F N -0.297 119.681 119.950 0.047 0.000 2.711 46 F HA 0.119 4.668 4.527 0.037 0.000 0.313 46 F C -1.555 174.271 175.800 0.044 0.000 1.141 46 F CA -0.380 57.644 58.000 0.039 0.000 0.941 46 F CB 3.291 42.309 39.000 0.029 0.000 1.349 46 F HN -0.716 7.736 8.300 0.254 0.000 0.464 47 A N 2.232 125.200 122.820 0.247 0.000 2.599 47 A HA 0.368 4.770 4.320 0.136 0.000 0.281 47 A C -1.499 176.170 177.584 0.141 0.000 1.137 47 A CA 0.228 52.353 52.037 0.147 0.000 0.767 47 A CB 1.295 20.343 19.000 0.080 0.000 1.266 47 A HN 0.464 8.800 8.150 0.311 0.000 0.420 48 T N -0.065 114.560 114.554 0.117 0.000 3.500 48 T HA -0.014 4.378 4.350 0.070 0.000 0.285 48 T C -0.903 173.827 174.700 0.050 0.000 0.851 48 T CA 1.136 63.285 62.100 0.083 0.000 0.962 48 T CB 1.058 69.984 68.868 0.097 0.000 1.195 48 T HN 0.525 8.832 8.240 0.111 0.000 0.576 49 E N 1.299 121.527 120.200 0.047 0.000 2.404 49 E HA 0.145 4.508 4.350 0.022 0.000 0.298 49 E C -1.428 175.188 176.600 0.026 0.000 0.908 49 E CA 0.380 56.795 56.400 0.025 0.000 0.808 49 E CB 0.789 30.495 29.700 0.010 0.000 1.380 49 E HN -0.398 8.001 8.360 0.065 0.000 0.392 50 T N 1.597 116.165 114.554 0.023 0.000 0.541 50 T HA -0.333 4.026 4.350 0.015 0.000 0.774 50 T C -1.769 172.957 174.700 0.043 0.000 0.992 50 T CA 0.262 62.376 62.100 0.023 0.000 4.077 50 T CB 0.127 69.004 68.868 0.016 0.000 2.303 50 T HN -0.101 8.151 8.240 0.019 0.000 0.398 51 L N 0.045 121.297 121.223 0.047 0.000 2.476 51 L HA 0.279 4.676 4.340 0.094 0.000 0.269 51 L C -1.184 175.729 176.870 0.071 0.000 0.965 51 L CA 0.535 55.421 54.840 0.077 0.000 0.845 51 L CB 1.886 44.001 42.059 0.095 0.000 1.259 51 L HN 0.036 8.287 8.230 0.035 0.000 0.403 52 S N 2.004 117.747 115.700 0.073 0.000 3.041 52 S HA 0.049 4.553 4.470 0.057 0.000 0.244 52 S C -1.055 173.579 174.600 0.057 0.000 0.837 52 S CA -0.115 58.118 58.200 0.054 0.000 1.206 52 S CB 0.643 63.861 63.200 0.030 0.000 1.218 52 S HN 0.312 8.673 8.310 0.086 0.000 0.591 53 S N 3.176 118.926 115.700 0.085 0.000 2.617 53 S HA 0.347 4.860 4.470 0.070 0.000 0.283 53 S C -2.068 172.573 174.600 0.068 0.000 1.189 53 S CA -1.950 56.304 58.200 0.090 0.000 1.036 53 S CB -0.026 63.267 63.200 0.156 0.000 1.014 53 S HN -0.409 7.964 8.310 0.105 0.000 0.522 54 P HA 0.133 4.707 4.420 0.018 -0.143 0.267 54 P C -2.025 175.280 177.300 0.008 0.000 1.200 54 P CA -1.092 62.024 63.100 0.026 0.000 0.772 54 P CB -0.211 31.503 31.700 0.023 0.000 0.855 55 P HA 0.079 4.556 4.420 -0.097 -0.115 0.286 55 P C -1.677 175.585 177.300 -0.063 0.000 1.261 55 P CA -0.763 62.293 63.100 -0.073 0.000 0.821 55 P CB 1.560 33.201 31.700 -0.098 0.000 1.013 56 L N -5.067 116.106 121.223 -0.083 0.000 2.892 56 L HA 0.461 4.810 4.340 -0.046 -0.036 0.269 56 L C -2.047 174.786 176.870 -0.060 0.000 1.058 56 L CA -1.285 53.524 54.840 -0.052 0.000 0.923 56 L CB 1.979 44.026 42.059 -0.020 0.000 1.518 56 L HN 0.741 8.897 8.230 -0.122 0.000 0.402 57 I N -1.778 118.774 120.570 -0.029 0.000 2.474 57 I HA -0.115 4.040 4.170 -0.026 0.000 0.287 57 I C -0.031 176.092 176.117 0.011 0.000 1.048 57 I CA 1.500 62.793 61.300 -0.011 0.000 1.383 57 I CB 0.857 38.860 38.000 0.004 0.000 1.412 57 I HN 0.432 8.633 8.210 -0.016 0.000 0.531 58 S N 5.997 121.723 115.700 0.043 0.000 2.646 58 S HA 0.122 4.616 4.470 0.040 0.000 0.217 58 S C -1.599 173.099 174.600 0.164 0.000 0.836 58 S CA 0.241 58.480 58.200 0.065 0.000 1.094 58 S CB 0.826 64.051 63.200 0.042 0.000 1.557 58 S HN 0.160 8.504 8.310 0.057 0.000 0.449 59 Y N 0.058 120.355 120.300 -0.005 0.000 2.393 59 Y HA 0.134 4.688 4.550 0.007 0.000 0.320 59 Y C -2.509 173.398 175.900 0.012 0.000 1.241 59 Y CA 0.409 58.512 58.100 0.006 0.000 1.122 59 Y CB 2.402 40.870 38.460 0.014 0.000 1.322 59 Y HN -0.589 7.768 8.280 0.128 0.000 0.441 60 I N 3.131 123.429 120.570 -0.454 0.000 2.918 60 I HA 0.683 5.038 4.170 -0.034 -0.205 0.301 60 I C -2.087 173.804 176.117 -0.377 0.000 1.312 60 I CA -1.536 59.621 61.300 -0.238 0.000 1.007 60 I CB 4.242 42.177 38.000 -0.109 0.000 1.281 60 I HN 0.050 7.765 8.210 -0.825 0.000 0.440 61 E N 2.344 122.458 120.200 -0.143 0.000 2.227 61 E HA 0.203 4.445 4.350 -0.181 0.000 0.268 61 E C -0.270 176.287 176.600 -0.071 0.000 0.990 61 E CA -1.678 54.661 56.400 -0.101 0.000 0.856 61 E CB 3.372 33.082 29.700 0.018 0.000 1.159 61 E HN -0.137 8.201 8.360 -0.037 0.000 0.401 62 A N 3.316 126.100 122.820 -0.060 0.000 2.648 62 A HA 0.013 4.304 4.320 -0.048 0.000 0.269 62 A C -1.196 176.374 177.584 -0.025 0.000 1.392 62 A CA 0.864 52.875 52.037 -0.044 0.000 1.019 62 A CB -0.896 18.079 19.000 -0.043 0.000 1.009 62 A HN 0.550 8.664 8.150 -0.059 0.000 0.565 63 D N -3.141 117.249 120.400 -0.018 0.000 3.783 63 D HA 0.029 4.660 4.640 -0.014 0.000 0.249 63 D C -1.768 174.528 176.300 -0.007 0.000 1.271 63 D CA 0.211 54.204 54.000 -0.012 0.000 0.818 63 D CB 0.864 41.659 40.800 -0.009 0.000 1.715 63 D HN -0.698 7.538 8.370 -0.018 0.122 0.497 64 S N -1.567 114.133 115.700 -0.001 0.000 2.500 64 S HA 0.550 5.015 4.470 -0.008 0.000 0.301 64 S C -0.854 173.753 174.600 0.011 0.000 1.092 64 S CA -2.657 55.549 58.200 0.009 0.000 1.030 64 S CB 1.077 64.306 63.200 0.047 0.000 1.031 64 S HN -0.891 7.416 8.310 -0.004 0.000 0.483 65 P HA -0.320 4.099 4.420 -0.002 0.000 0.218 65 P C -0.215 177.116 177.300 0.051 0.000 1.147 65 P CA 2.546 65.651 63.100 0.008 0.000 0.827 65 P CB -0.229 31.458 31.700 -0.022 0.000 0.778 66 A N -3.916 118.960 122.820 0.093 0.000 1.902 66 A HA -0.301 4.090 4.320 0.117 0.000 0.217 66 A C 1.364 178.976 177.584 0.047 0.000 1.181 66 A CA 2.825 54.925 52.037 0.105 0.000 0.623 66 A CB -0.790 18.300 19.000 0.149 0.000 0.818 66 A HN -0.599 7.571 8.150 0.101 0.040 0.443 67 E N -1.526 118.689 120.200 0.026 0.000 2.051 67 E HA -0.157 4.188 4.350 -0.008 0.000 0.189 67 E C 2.786 179.382 176.600 -0.007 0.000 0.979 67 E CA 1.816 58.214 56.400 -0.004 0.000 0.803 67 E CB 0.206 29.893 29.700 -0.023 0.000 0.761 67 E HN -0.231 8.052 8.360 0.032 0.096 0.451 68 R N -1.659 118.839 120.500 -0.004 0.000 2.316 68 R HA -0.128 4.204 4.340 -0.014 0.000 0.202 68 R C 2.072 178.369 176.300 -0.005 0.000 1.029 68 R CA 1.642 57.737 56.100 -0.009 0.000 1.018 68 R CB -1.061 29.233 30.300 -0.010 0.000 0.888 68 R HN -0.097 8.173 8.270 0.000 0.000 0.471 69 C N -1.405 117.898 119.300 0.004 0.000 2.403 69 C HA -0.257 4.208 4.460 0.008 0.000 0.282 69 C C 0.913 175.899 174.990 -0.007 0.000 1.297 69 C CA 2.976 61.998 59.018 0.007 0.000 1.785 69 C CB -0.600 27.154 27.740 0.023 0.000 1.963 69 C HN -0.094 7.906 8.230 0.012 0.237 0.507 70 G N -0.135 108.656 108.800 -0.015 0.000 2.314 70 G HA2 -0.337 3.606 3.960 -0.029 0.000 0.292 70 G HA3 -0.337 3.608 3.960 -0.025 0.000 0.292 70 G C -1.122 173.755 174.900 -0.038 0.000 1.059 70 G CA 0.899 45.983 45.100 -0.027 0.000 0.982 70 G HN -0.468 7.780 8.290 -0.013 0.035 0.505 71 V N -3.414 116.476 119.914 -0.040 0.000 5.482 71 V HA 0.057 4.125 4.120 -0.087 0.000 0.845 71 V C -2.260 173.800 176.094 -0.057 0.000 2.392 71 V CA 0.280 62.543 62.300 -0.061 0.000 4.191 71 V CB 0.747 32.540 31.823 -0.051 0.000 0.611 71 V HN -0.289 7.883 8.190 -0.029 0.000 0.649 72 L N -6.384 114.811 121.223 -0.046 0.000 2.789 72 L HA 0.380 4.699 4.340 -0.036 0.000 0.254 72 L C -2.517 174.340 176.870 -0.022 0.000 0.952 72 L CA -0.206 54.617 54.840 -0.029 0.000 0.942 72 L CB 1.240 43.296 42.059 -0.006 0.000 1.502 72 L HN -0.761 7.441 8.230 -0.046 0.000 0.425 73 Q N -1.321 118.472 119.800 -0.012 0.000 2.857 73 Q HA 0.381 4.711 4.340 -0.017 0.000 0.319 73 Q C -0.822 175.179 176.000 0.000 0.000 0.963 73 Q CA -1.757 54.040 55.803 -0.010 0.000 0.770 73 Q CB 4.389 33.120 28.738 -0.011 0.000 1.492 73 Q HN 0.014 8.573 8.270 -0.003 -0.292 0.493 74 I N 1.240 121.807 120.570 -0.004 0.000 2.366 74 I HA -0.160 4.012 4.170 0.004 0.000 0.302 74 I C -0.062 176.060 176.117 0.008 0.000 1.194 74 I CA -0.040 61.260 61.300 -0.001 0.000 1.667 74 I CB -2.545 35.448 38.000 -0.011 0.000 1.501 74 I HN 0.304 8.508 8.210 -0.011 0.000 0.776 75 G N 6.231 115.042 108.800 0.019 0.000 4.154 75 G HA2 -0.007 3.965 3.960 0.019 0.000 0.228 75 G HA3 -0.007 3.973 3.960 0.033 0.000 0.228 75 G C -2.178 172.752 174.900 0.049 0.000 2.157 75 G CA 0.456 45.573 45.100 0.029 0.000 1.088 75 G HN -0.109 8.158 8.290 0.020 0.035 0.506 76 D N 1.144 121.569 120.400 0.041 0.000 2.381 76 D HA 0.426 5.249 4.640 0.089 -0.129 0.235 76 D C -1.474 174.844 176.300 0.031 0.000 1.068 76 D CA -0.533 53.501 54.000 0.056 0.000 0.832 76 D CB 2.127 42.959 40.800 0.053 0.000 1.101 76 D HN -0.604 7.782 8.370 0.027 0.000 0.515 77 R N 4.797 125.317 120.500 0.032 0.000 2.419 77 R HA 0.214 4.553 4.340 -0.002 0.000 0.305 77 R C -0.080 176.222 176.300 0.004 0.000 1.242 77 R CA -1.468 54.637 56.100 0.009 0.000 1.105 77 R CB -0.525 29.778 30.300 0.005 0.000 1.116 77 R HN 0.124 8.423 8.270 0.049 0.000 0.523 78 V N 3.664 123.572 119.914 -0.010 0.000 2.572 78 V HA -0.047 4.249 4.120 -0.003 -0.178 0.291 78 V C -0.491 175.590 176.094 -0.022 0.000 1.039 78 V CA 0.951 63.241 62.300 -0.016 0.000 1.055 78 V CB 0.280 32.083 31.823 -0.034 0.000 0.969 78 V HN -0.137 8.042 8.190 -0.018 0.000 0.482 79 M N 5.742 125.332 119.600 -0.016 0.000 4.202 79 M HA 0.202 4.669 4.480 -0.022 0.000 0.547 79 M C -2.066 174.226 176.300 -0.014 0.000 1.902 79 M CA -0.366 54.924 55.300 -0.017 0.000 0.619 79 M CB 1.110 33.702 32.600 -0.014 0.000 1.492 79 M HN -0.039 8.245 8.290 -0.010 0.000 0.589 80 A N -1.755 121.056 122.820 -0.014 0.000 2.778 80 A HA 0.161 4.560 4.320 -0.013 -0.087 0.249 80 A C -2.514 175.061 177.584 -0.014 0.000 1.317 80 A CA 0.376 52.406 52.037 -0.012 0.000 1.170 80 A CB 1.117 20.113 19.000 -0.005 0.000 1.341 80 A HN -0.197 7.942 8.150 -0.017 0.000 0.785 81 I N 2.832 123.388 120.570 -0.023 0.000 2.325 81 I HA 0.079 4.327 4.170 -0.028 -0.095 0.291 81 I C 0.166 176.267 176.117 -0.026 0.000 1.019 81 I CA -1.324 59.958 61.300 -0.031 0.000 1.302 81 I CB 0.075 38.046 38.000 -0.049 0.000 1.401 81 I HN 0.548 8.666 8.210 -0.026 0.076 0.485 82 N N 6.548 125.236 118.700 -0.020 0.000 2.678 82 N HA -0.446 4.289 4.740 -0.008 0.000 0.249 82 N C -0.322 175.182 175.510 -0.010 0.000 1.119 82 N CA 1.165 54.207 53.050 -0.014 0.000 0.718 82 N CB -1.429 37.047 38.487 -0.018 0.000 1.060 82 N HN 0.772 9.140 8.380 -0.019 0.000 0.552 83 G N -2.946 105.849 108.800 -0.009 0.000 2.349 83 G HA2 -0.427 3.530 3.960 -0.005 0.000 0.213 83 G HA3 -0.427 3.529 3.960 -0.006 0.000 0.213 83 G C -0.182 174.712 174.900 -0.009 0.000 1.044 83 G CA -0.056 45.039 45.100 -0.007 0.000 0.633 83 G HN -0.314 7.934 8.290 -0.010 0.037 0.506 84 I N 3.339 123.901 120.570 -0.013 0.000 2.421 84 I HA 0.209 4.372 4.170 -0.011 0.000 0.291 84 I C -1.874 174.232 176.117 -0.017 0.000 1.089 84 I CA -3.324 57.967 61.300 -0.015 0.000 1.354 84 I CB -0.744 37.245 38.000 -0.018 0.000 1.413 84 I HN 0.145 8.354 8.210 -0.015 -0.008 0.513 85 P HA 0.280 4.777 4.420 -0.017 -0.088 0.219 85 P C -1.186 176.103 177.300 -0.017 0.000 1.847 85 P CA -1.849 61.242 63.100 -0.015 0.000 1.059 85 P CB -1.231 30.462 31.700 -0.011 0.000 1.900 86 T N 2.560 117.100 114.554 -0.024 0.000 2.734 86 T HA -0.298 4.041 4.350 -0.019 0.000 0.269 86 T C -0.604 174.081 174.700 -0.027 0.000 0.964 86 T CA 1.234 63.318 62.100 -0.027 0.000 1.226 86 T CB 0.006 68.850 68.868 -0.040 0.000 0.910 86 T HN -0.262 7.918 8.240 -0.027 0.044 0.534 87 E N 8.671 128.861 120.200 -0.016 0.000 2.241 87 E HA 0.120 4.459 4.350 -0.018 0.000 0.263 87 E C -1.518 175.080 176.600 -0.003 0.000 0.882 87 E CA -0.752 55.640 56.400 -0.012 0.000 0.769 87 E CB 2.608 32.302 29.700 -0.009 0.000 1.185 87 E HN -0.308 8.046 8.360 -0.011 0.000 0.415 88 D N 1.502 121.902 120.400 0.001 0.000 2.837 88 D HA -0.313 4.341 4.640 0.024 0.000 0.230 88 D C -0.620 175.695 176.300 0.025 0.000 1.152 88 D CA 1.609 55.620 54.000 0.017 0.000 0.736 88 D CB -0.427 40.383 40.800 0.016 0.000 1.084 88 D HN 0.307 8.674 8.370 -0.006 0.000 0.429 89 S N -2.298 113.414 115.700 0.020 0.000 2.677 89 S HA 0.122 4.614 4.470 0.035 0.000 0.290 89 S C -0.127 174.517 174.600 0.073 0.000 1.124 89 S CA -0.564 57.656 58.200 0.033 0.000 1.017 89 S CB 1.944 65.153 63.200 0.015 0.000 1.215 89 S HN -0.455 7.831 8.310 0.003 0.026 0.524 90 T N 0.381 114.988 114.554 0.089 0.000 2.874 90 T HA 0.076 4.569 4.350 0.238 0.000 0.281 90 T C 1.306 176.136 174.700 0.216 0.000 0.994 90 T CA -0.515 61.688 62.100 0.172 0.000 1.015 90 T CB 0.589 69.526 68.868 0.116 0.000 1.028 90 T HN 0.008 8.285 8.240 0.061 0.000 0.523 91 F N 2.935 122.880 119.950 -0.009 0.000 2.250 91 F HA -0.330 4.189 4.527 -0.014 0.000 0.301 91 F C 1.645 177.434 175.800 -0.018 0.000 1.077 91 F CA 2.478 60.469 58.000 -0.014 0.000 1.348 91 F CB -0.668 38.322 39.000 -0.017 0.000 1.040 91 F HN 0.460 9.140 8.300 0.634 0.000 0.509 92 E N -1.669 118.632 120.200 0.169 0.000 2.160 92 E HA -0.366 4.031 4.350 0.079 0.000 0.195 92 E C 2.623 179.246 176.600 0.039 0.000 0.991 92 E CA 3.247 59.696 56.400 0.082 0.000 0.810 92 E CB -0.786 28.949 29.700 0.059 0.000 0.742 92 E HN 0.452 8.894 8.360 0.189 0.031 0.466 93 E N -0.741 119.477 120.200 0.030 0.000 2.038 93 E HA -0.296 4.054 4.350 -0.000 0.000 0.195 93 E C 1.996 178.579 176.600 -0.029 0.000 1.000 93 E CA 2.747 59.145 56.400 -0.002 0.000 0.803 93 E CB -0.538 29.158 29.700 -0.006 0.000 0.750 93 E HN -0.495 7.767 8.360 0.053 0.130 0.448 94 A N -1.103 121.686 122.820 -0.053 0.000 1.865 94 A HA -0.424 3.844 4.320 -0.086 0.000 0.217 94 A C 1.765 179.309 177.584 -0.068 0.000 1.191 94 A CA 3.402 55.389 52.037 -0.084 0.000 0.623 94 A CB -0.789 18.126 19.000 -0.143 0.000 0.826 94 A HN -0.396 7.722 8.150 -0.054 0.000 0.444 95 N N -2.296 116.382 118.700 -0.036 0.000 2.205 95 N HA -0.401 4.315 4.740 -0.040 0.000 0.186 95 N C 2.236 177.729 175.510 -0.027 0.000 1.015 95 N CA 3.680 56.716 53.050 -0.024 0.000 0.862 95 N CB -0.046 38.447 38.487 0.011 0.000 0.986 95 N HN -0.391 7.979 8.380 -0.017 0.000 0.429 96 Q N 0.892 120.680 119.800 -0.020 0.000 2.084 96 Q HA -0.263 4.072 4.340 -0.009 0.000 0.202 96 Q C 2.454 178.432 176.000 -0.037 0.000 0.978 96 Q CA 3.408 59.200 55.803 -0.018 0.000 0.844 96 Q CB -0.142 28.590 28.738 -0.010 0.000 0.898 96 Q HN -0.022 8.127 8.270 -0.014 0.112 0.426 97 L N -1.683 119.505 121.223 -0.057 0.000 2.093 97 L HA -0.360 3.943 4.340 -0.061 0.000 0.208 97 L C 2.412 179.204 176.870 -0.130 0.000 1.085 97 L CA 3.039 57.831 54.840 -0.080 0.000 0.755 97 L CB -0.324 41.683 42.059 -0.087 0.000 0.904 97 L HN -0.464 7.640 8.230 -0.055 0.093 0.435 98 L N -1.839 119.291 121.223 -0.155 0.000 2.109 98 L HA -0.255 3.817 4.340 -0.446 0.000 0.207 98 L C 3.297 180.087 176.870 -0.133 0.000 1.086 98 L CA 2.604 57.290 54.840 -0.257 0.000 0.760 98 L CB -0.537 41.399 42.059 -0.206 0.000 0.910 98 L HN -0.343 7.732 8.230 -0.118 0.084 0.437 99 R N -0.946 119.529 120.500 -0.042 0.000 2.115 99 R HA -0.319 4.056 4.340 0.059 0.000 0.230 99 R C 2.026 178.342 176.300 0.027 0.000 1.111 99 R CA 3.386 59.498 56.100 0.019 0.000 0.976 99 R CB -0.315 29.995 30.300 0.016 0.000 0.870 99 R HN 0.192 8.433 8.270 -0.048 0.000 0.445 100 D N -2.315 118.082 120.400 -0.005 0.000 2.348 100 D HA -0.072 4.579 4.640 0.018 0.000 0.216 100 D C 1.245 177.559 176.300 0.023 0.000 0.970 100 D CA 2.480 56.483 54.000 0.005 0.000 0.889 100 D CB 0.103 40.896 40.800 -0.012 0.000 0.912 100 D HN -0.420 7.827 8.370 -0.031 0.104 0.524 101 S N -1.155 114.559 115.700 0.023 0.000 2.414 101 S HA -0.098 4.560 4.470 0.076 -0.142 0.227 101 S C 1.079 175.823 174.600 0.240 0.000 1.022 101 S CA 2.817 61.080 58.200 0.105 0.000 0.958 101 S CB 0.219 63.381 63.200 -0.063 0.000 0.797 101 S HN -0.477 7.622 8.310 -0.020 0.199 0.493 102 S N 0.949 116.791 115.700 0.237 0.000 2.399 102 S HA -0.258 4.325 4.470 0.189 0.000 0.231 102 S C 0.992 175.650 174.600 0.097 0.000 1.022 102 S CA 2.745 61.051 58.200 0.176 0.000 0.983 102 S CB -0.237 63.049 63.200 0.143 0.000 0.803 102 S HN -0.803 7.629 8.310 0.203 0.000 0.480 103 I N 0.476 121.093 120.570 0.078 0.000 2.091 103 I HA -0.319 3.876 4.170 0.042 0.000 0.239 103 I C 1.815 177.960 176.117 0.047 0.000 1.061 103 I CA 2.798 64.129 61.300 0.050 0.000 1.317 103 I CB -0.598 37.425 38.000 0.038 0.000 1.031 103 I HN -0.435 7.804 8.210 0.082 0.019 0.401 104 T N -3.066 111.522 114.554 0.055 0.000 3.086 104 T HA -0.042 4.329 4.350 0.036 0.000 0.250 104 T C 0.491 175.226 174.700 0.058 0.000 1.074 104 T CA -0.322 61.806 62.100 0.048 0.000 0.988 104 T CB 0.534 69.428 68.868 0.043 0.000 0.988 104 T HN -0.229 8.049 8.240 0.064 0.000 0.530 105 S N -0.930 114.818 115.700 0.080 0.000 3.127 105 S HA -0.370 4.145 4.470 0.073 -0.001 0.281 105 S C -1.607 173.062 174.600 0.115 0.000 1.293 105 S CA 1.217 59.461 58.200 0.072 0.000 1.156 105 S CB -0.214 63.000 63.200 0.022 0.000 1.389 105 S HN -0.065 8.099 8.310 0.092 0.202 0.672 106 K N -2.392 118.102 120.400 0.156 0.000 2.575 106 K HA 0.665 5.295 4.320 0.253 -0.158 0.279 106 K C -2.626 174.056 176.600 0.138 0.000 0.969 106 K CA -0.691 55.699 56.287 0.171 0.000 0.868 106 K CB 4.226 36.783 32.500 0.094 0.000 1.457 106 K HN -0.714 7.548 8.250 0.134 0.069 0.426 107 V N 0.122 120.104 119.914 0.113 0.000 3.178 107 V HA 0.392 4.524 4.120 0.021 0.000 0.302 107 V C -3.085 173.016 176.094 0.012 0.000 1.262 107 V CA -0.997 61.317 62.300 0.024 0.000 1.030 107 V CB 4.311 36.089 31.823 -0.075 0.000 1.074 107 V HN 0.949 9.131 8.190 0.151 0.099 0.438 108 T N 3.665 118.215 114.554 -0.006 0.000 2.815 108 T HA 0.326 4.806 4.350 0.006 -0.127 0.289 108 T C -1.441 173.248 174.700 -0.017 0.000 1.000 108 T CA -1.501 60.597 62.100 -0.002 0.000 0.958 108 T CB 0.547 69.419 68.868 0.007 0.000 0.944 108 T HN -0.090 8.142 8.240 -0.013 0.000 0.442 109 L N 0.341 121.554 121.223 -0.018 0.000 2.322 109 L HA 0.543 4.866 4.340 -0.028 0.000 0.281 109 L C -1.706 175.164 176.870 -0.001 0.000 1.014 109 L CA -1.645 53.182 54.840 -0.022 0.000 0.815 109 L CB 2.180 44.215 42.059 -0.041 0.000 1.247 109 L HN 0.339 8.563 8.230 -0.010 0.000 0.421 110 E N 4.367 124.568 120.200 0.002 0.000 2.046 110 E HA 0.661 5.253 4.350 0.031 -0.223 0.279 110 E C -0.879 175.736 176.600 0.024 0.000 0.989 110 E CA -1.221 55.190 56.400 0.019 0.000 0.798 110 E CB 1.309 31.017 29.700 0.013 0.000 1.086 110 E HN -0.168 8.085 8.360 -0.008 0.102 0.399 111 I N 1.313 121.914 120.570 0.051 0.000 2.530 111 I HA 0.521 4.842 4.170 0.036 -0.130 0.297 111 I C -1.937 174.244 176.117 0.108 0.000 1.011 111 I CA -2.110 59.228 61.300 0.064 0.000 1.107 111 I CB 3.241 41.280 38.000 0.065 0.000 1.285 111 I HN 0.554 8.803 8.210 0.065 0.000 0.436 112 E N 4.560 124.801 120.200 0.069 0.000 2.115 112 E HA 0.389 4.909 4.350 0.016 -0.161 0.282 112 E C -0.937 175.710 176.600 0.078 0.000 0.987 112 E CA -1.406 55.013 56.400 0.030 0.000 0.797 112 E CB 2.044 31.727 29.700 -0.028 0.000 1.086 112 E HN 0.137 8.391 8.360 0.044 0.133 0.397 113 F N 4.295 124.251 119.950 0.009 0.000 2.523 113 F HA 0.571 5.103 4.527 0.009 0.000 0.329 113 F C -2.310 173.503 175.800 0.022 0.000 1.061 113 F CA -2.561 55.447 58.000 0.014 0.000 0.967 113 F CB 2.884 41.894 39.000 0.016 0.000 1.218 113 F HN 0.806 9.045 8.300 -0.101 0.000 0.480 114 D N 0.076 120.556 120.400 0.134 0.000 2.389 114 D HA 0.160 4.732 4.640 -0.114 0.000 0.256 114 D C -0.834 175.576 176.300 0.184 0.000 1.239 114 D CA -1.191 52.835 54.000 0.042 0.000 0.925 114 D CB -0.133 40.671 40.800 0.007 0.000 1.145 114 D HN 0.156 8.680 8.370 0.256 0.000 0.542 115 V N -2.683 117.397 119.914 0.277 0.000 2.637 115 V HA -0.015 4.229 4.120 0.206 0.000 0.296 115 V C -0.855 175.319 176.094 0.132 0.000 1.046 115 V CA -0.180 62.260 62.300 0.234 0.000 1.066 115 V CB 0.638 32.630 31.823 0.281 0.000 0.968 115 V HN -0.179 8.180 8.190 0.281 0.000 0.483 116 A N 3.339 126.213 122.820 0.090 0.000 2.992 116 A HA 0.270 4.628 4.320 0.064 0.000 0.263 116 A C -0.740 176.870 177.584 0.043 0.000 0.928 116 A CA -0.366 51.707 52.037 0.061 0.000 1.061 116 A CB -0.570 18.460 19.000 0.049 0.000 1.173 116 A HN 0.232 8.433 8.150 0.086 0.000 0.482 117 E N -0.957 119.266 120.200 0.039 0.000 4.017 117 E HA 0.161 4.522 4.350 0.019 0.000 0.205 117 E C -0.041 176.565 176.600 0.011 0.000 1.054 117 E CA -0.243 56.169 56.400 0.020 0.000 1.398 117 E CB -0.346 29.362 29.700 0.013 0.000 1.164 117 E HN 0.140 8.530 8.360 0.050 0.000 0.445 118 S N 0.000 115.710 115.700 0.017 0.000 2.498 118 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 118 S CA 0.000 58.205 58.200 0.008 0.000 1.107 118 S CB 0.000 63.214 63.200 0.024 0.000 0.593 118 S HN 0.000 8.326 8.310 0.027 0.000 0.517