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 1bl4_1_B DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKVDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.518 174.900 -0.637 0.000 0.946 1 G CA 0.000 44.521 45.100 -0.964 0.000 0.502 2 V N 0.504 120.128 119.914 -0.484 0.000 2.409 2 V HA 0.688 4.807 4.120 -0.001 0.000 0.291 2 V C -0.691 175.322 176.094 -0.135 0.000 1.020 2 V CA -0.446 61.720 62.300 -0.223 0.000 0.848 2 V CB 1.225 32.959 31.823 -0.149 0.000 0.990 2 V HN 0.715 8.905 8.190 -0.000 0.000 0.430 3 Q N 4.676 124.427 119.800 -0.080 0.000 2.293 3 Q HA 0.660 4.999 4.340 -0.001 0.000 0.261 3 Q C -1.193 174.787 176.000 -0.032 0.000 0.960 3 Q CA -0.672 55.100 55.803 -0.051 0.000 0.882 3 Q CB 2.589 31.306 28.738 -0.036 0.000 1.275 3 Q HN 0.653 8.923 8.270 -0.000 0.000 0.445 4 V N 2.198 122.094 119.914 -0.030 0.000 2.384 4 V HA 0.310 4.429 4.120 -0.001 0.000 0.287 4 V C -0.435 175.654 176.094 -0.008 0.000 1.020 4 V CA -0.622 61.665 62.300 -0.022 0.000 0.850 4 V CB 1.485 33.293 31.823 -0.024 0.000 0.987 4 V HN 0.743 8.933 8.190 -0.000 0.000 0.436 5 E N 2.930 123.130 120.200 -0.001 0.000 2.155 5 E HA 0.414 4.763 4.350 -0.001 0.000 0.264 5 E C -0.698 175.907 176.600 0.008 0.000 0.886 5 E CA -0.509 55.894 56.400 0.005 0.000 0.752 5 E CB 1.452 31.157 29.700 0.009 0.000 1.133 5 E HN 0.668 9.028 8.360 -0.000 0.000 0.414 6 T N 5.310 119.870 114.554 0.010 0.000 2.851 6 T HA 0.211 4.560 4.350 -0.001 0.000 0.298 6 T C 1.147 175.854 174.700 0.012 0.000 0.977 6 T CA 0.007 62.114 62.100 0.012 0.000 1.126 6 T CB 0.601 69.478 68.868 0.015 0.000 0.916 6 T HN 0.507 8.747 8.240 -0.000 0.000 0.529 7 I N 1.291 121.869 120.570 0.013 0.000 3.172 7 I HA 0.155 4.325 4.170 -0.001 0.000 0.278 7 I C 1.127 177.251 176.117 0.011 0.000 1.174 7 I CA 0.238 61.547 61.300 0.014 0.000 1.445 7 I CB 0.569 38.580 38.000 0.019 0.000 1.175 7 I HN 0.480 8.690 8.210 -0.000 0.000 0.447 8 S N 1.253 116.959 115.700 0.010 0.000 2.546 8 S HA 0.445 4.914 4.470 -0.001 0.000 0.272 8 S C -2.766 171.835 174.600 0.002 0.000 1.140 8 S CA -1.362 56.842 58.200 0.006 0.000 0.920 8 S CB 1.795 65.000 63.200 0.008 0.000 1.083 8 S HN -0.165 8.145 8.310 -0.000 0.000 0.476 9 P HA 0.346 4.766 4.420 -0.000 0.000 0.275 9 P C 0.267 177.552 177.300 -0.024 0.000 1.228 9 P CA -0.067 63.028 63.100 -0.008 0.000 0.786 9 P CB 0.766 32.464 31.700 -0.004 0.000 0.927 10 G N 1.493 110.266 108.800 -0.044 0.000 2.606 10 G HA2 0.207 4.166 3.960 -0.001 0.000 0.262 10 G HA3 0.207 4.166 3.960 -0.001 0.000 0.262 10 G C 0.384 175.230 174.900 -0.090 0.000 1.394 10 G CA -0.303 44.748 45.100 -0.081 0.000 1.044 10 G HN 0.513 8.803 8.290 -0.000 0.000 0.553 11 D N -2.055 118.265 120.400 -0.133 0.000 2.349 11 D HA 0.155 4.794 4.640 -0.001 0.000 0.224 11 D C 1.682 177.913 176.300 -0.115 0.000 1.029 11 D CA 0.801 54.735 54.000 -0.110 0.000 0.879 11 D CB -0.382 40.355 40.800 -0.105 0.000 0.906 11 D HN 1.064 9.434 8.370 -0.000 0.000 0.528 12 G N 1.367 110.064 108.800 -0.172 0.000 2.187 12 G HA2 -0.403 3.557 3.960 -0.001 0.000 0.261 12 G HA3 -0.403 3.557 3.960 -0.001 0.000 0.261 12 G C 1.012 175.890 174.900 -0.037 0.000 1.000 12 G CA 0.955 46.005 45.100 -0.083 0.000 0.718 12 G HN 0.652 8.942 8.290 -0.000 0.000 0.519 13 R N -2.739 117.628 120.500 -0.221 0.000 2.769 13 R HA 0.148 4.487 4.340 -0.001 0.000 0.191 13 R C 0.134 176.372 176.300 -0.104 0.000 0.881 13 R CA 0.572 56.652 56.100 -0.033 0.000 1.133 13 R CB 0.005 30.307 30.300 0.003 0.000 1.607 13 R HN 0.219 8.489 8.270 -0.000 0.000 0.613 14 T N 2.677 117.053 114.554 -0.297 0.000 2.794 14 T HA 0.430 4.779 4.350 -0.001 0.000 0.304 14 T C -1.095 173.385 174.700 -0.367 0.000 0.973 14 T CA -0.088 61.888 62.100 -0.206 0.000 0.972 14 T CB -0.029 68.751 68.868 -0.146 0.000 0.952 14 T HN -0.018 8.222 8.240 -0.000 0.000 0.509 15 F N 3.438 123.380 119.950 -0.015 0.000 2.480 15 F HA 0.447 4.974 4.527 0.000 0.000 0.329 15 F C -2.120 173.668 175.800 -0.021 0.000 1.091 15 F CA -2.991 55.000 58.000 -0.016 0.000 0.972 15 F CB 1.110 40.103 39.000 -0.012 0.000 1.150 15 F HN 0.276 8.576 8.300 -0.000 0.000 0.467 16 P HA 0.080 4.500 4.420 -0.000 0.000 0.264 16 P C -1.185 176.150 177.300 0.059 0.000 1.193 16 P CA -0.158 62.976 63.100 0.057 0.000 0.763 16 P CB 0.460 32.179 31.700 0.032 0.000 0.810 17 K N 2.790 123.204 120.400 0.025 0.000 2.123 17 K HA 0.382 4.701 4.320 -0.001 0.000 0.259 17 K C 0.275 176.878 176.600 0.004 0.000 0.960 17 K CA -0.627 55.672 56.287 0.020 0.000 0.872 17 K CB 0.884 33.393 32.500 0.014 0.000 1.079 17 K HN 0.241 8.491 8.250 -0.000 0.000 0.440 18 R N 0.726 121.233 120.500 0.012 0.000 2.538 18 R HA 0.148 4.487 4.340 -0.001 0.000 0.282 18 R C 0.779 177.078 176.300 -0.002 0.000 1.009 18 R CA 1.291 57.398 56.100 0.012 0.000 1.063 18 R CB -0.037 30.275 30.300 0.020 0.000 0.945 18 R HN 0.966 9.236 8.270 -0.000 0.000 0.414 19 G N 1.751 110.545 108.800 -0.011 0.000 2.195 19 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.224 19 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.224 19 G C 0.096 174.971 174.900 -0.042 0.000 0.990 19 G CA -0.380 44.709 45.100 -0.020 0.000 0.639 19 G HN 0.550 8.840 8.290 -0.000 0.000 0.514 20 Q N 0.555 120.319 119.800 -0.060 0.000 2.214 20 Q HA 0.585 4.925 4.340 -0.001 0.000 0.251 20 Q C -0.447 175.461 176.000 -0.153 0.000 0.936 20 Q CA -0.233 55.519 55.803 -0.085 0.000 0.894 20 Q CB 1.287 29.982 28.738 -0.071 0.000 1.252 20 Q HN 0.182 8.452 8.270 -0.000 0.000 0.448 21 T N 1.347 115.806 114.554 -0.157 0.000 2.771 21 T HA 0.258 4.607 4.350 -0.001 0.000 0.291 21 T C -0.523 174.022 174.700 -0.258 0.000 0.954 21 T CA -0.376 61.587 62.100 -0.227 0.000 1.045 21 T CB 0.130 68.905 68.868 -0.154 0.000 0.917 21 T HN 0.536 8.776 8.240 -0.000 0.000 0.484 22 C N 3.984 123.021 119.300 -0.438 0.000 2.295 22 C HA 0.577 5.037 4.460 -0.001 0.000 0.331 22 C C 0.426 175.333 174.990 -0.138 0.000 1.280 22 C CA -0.929 57.898 59.018 -0.318 0.000 1.746 22 C CB -0.022 27.429 27.740 -0.481 0.000 2.328 22 C HN 0.649 8.879 8.230 -0.000 0.000 0.521 23 V N 5.215 125.109 119.914 -0.033 0.000 2.347 23 V HA 0.658 4.777 4.120 -0.001 0.000 0.280 23 V C 0.092 176.247 176.094 0.101 0.000 1.021 23 V CA -0.136 62.179 62.300 0.025 0.000 0.847 23 V CB 1.077 32.889 31.823 -0.019 0.000 0.990 23 V HN 0.806 8.996 8.190 -0.000 0.000 0.444 24 V N 1.784 121.829 119.914 0.217 0.000 3.078 24 V HA 0.696 4.815 4.120 -0.001 0.000 0.311 24 V C -1.157 175.081 176.094 0.241 0.000 1.138 24 V CA -0.679 61.784 62.300 0.271 0.000 1.007 24 V CB 2.559 34.644 31.823 0.437 0.000 1.045 24 V HN 0.768 8.958 8.190 -0.000 0.000 0.432 25 H N 2.291 121.538 119.070 0.295 0.000 2.495 25 H HA 0.754 5.309 4.556 -0.001 0.000 0.348 25 H C -1.346 174.151 175.328 0.282 0.000 1.113 25 H CA 0.045 56.223 56.048 0.217 0.000 1.195 25 H CB 1.819 31.644 29.762 0.105 0.000 1.521 25 H HN 0.942 9.222 8.280 -0.000 0.000 0.509 26 Y N -0.718 119.816 120.300 0.391 0.000 2.597 26 Y HA 0.571 5.121 4.550 0.000 0.000 0.340 26 Y C -1.272 174.793 175.900 0.276 0.000 1.097 26 Y CA -0.946 57.367 58.100 0.355 0.000 1.037 26 Y CB 1.199 39.978 38.460 0.532 0.000 1.305 26 Y HN 0.329 8.609 8.280 -0.000 0.000 0.463 27 T N 2.223 117.004 114.554 0.378 0.000 2.840 27 T HA 0.656 5.005 4.350 -0.001 0.000 0.287 27 T C -0.244 174.628 174.700 0.287 0.000 0.991 27 T CA -0.474 61.755 62.100 0.215 0.000 0.964 27 T CB 1.193 70.111 68.868 0.083 0.000 0.954 27 T HN 1.112 9.352 8.240 -0.000 0.000 0.438 28 G N 3.526 112.424 108.800 0.163 0.000 2.388 28 G HA2 0.751 4.711 3.960 -0.001 0.000 0.330 28 G HA3 0.751 4.711 3.960 -0.001 0.000 0.330 28 G C -0.481 174.247 174.900 -0.286 0.000 1.142 28 G CA -0.799 44.067 45.100 -0.390 0.000 0.908 28 G HN 0.754 9.044 8.290 -0.000 0.000 0.473 29 M N 1.460 120.853 119.600 -0.345 0.000 2.569 29 M HA 0.558 5.037 4.480 -0.001 0.000 0.279 29 M C -1.565 174.639 176.300 -0.159 0.000 1.253 29 M CA -1.064 54.127 55.300 -0.181 0.000 0.867 29 M CB 1.569 34.112 32.600 -0.094 0.000 1.727 29 M HN 0.170 8.460 8.290 -0.000 0.000 0.467 30 L N 1.688 122.855 121.223 -0.094 0.000 2.475 30 L HA 0.258 4.597 4.340 -0.001 0.000 0.253 30 L C 1.715 178.565 176.870 -0.032 0.000 1.198 30 L CA 0.620 55.426 54.840 -0.055 0.000 0.814 30 L CB -0.010 42.028 42.059 -0.035 0.000 1.134 30 L HN 1.032 9.262 8.230 -0.000 0.000 0.478 31 E N 0.232 120.427 120.200 -0.009 0.000 2.209 31 E HA -0.223 4.126 4.350 -0.001 0.000 0.196 31 E C 0.642 177.241 176.600 -0.001 0.000 0.993 31 E CA 1.280 57.681 56.400 0.002 0.000 0.819 31 E CB 0.240 29.950 29.700 0.016 0.000 0.745 31 E HN 0.722 9.082 8.360 -0.000 0.000 0.477 32 D N -1.534 118.863 120.400 -0.005 0.000 2.328 32 D HA 0.042 4.681 4.640 -0.001 0.000 0.226 32 D C 1.186 177.480 176.300 -0.009 0.000 1.066 32 D CA 0.731 54.729 54.000 -0.005 0.000 0.861 32 D CB 0.253 41.051 40.800 -0.003 0.000 0.912 32 D HN 0.284 8.654 8.370 -0.000 0.000 0.521 33 G N 0.985 109.777 108.800 -0.015 0.000 2.199 33 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.254 33 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.254 33 G C 0.204 175.090 174.900 -0.023 0.000 0.982 33 G CA 0.219 45.309 45.100 -0.017 0.000 0.632 33 G HN 0.736 9.026 8.290 -0.000 0.000 0.529 34 K N 0.842 121.226 120.400 -0.026 0.000 2.322 34 K HA 0.514 4.833 4.320 -0.001 0.000 0.283 34 K C 0.321 176.896 176.600 -0.042 0.000 1.042 34 K CA -0.394 55.876 56.287 -0.029 0.000 0.958 34 K CB 1.140 33.625 32.500 -0.025 0.000 0.984 34 K HN 0.214 8.464 8.250 -0.000 0.000 0.473 35 K N 3.205 123.583 120.400 -0.037 0.000 2.368 35 K HA -0.001 4.318 4.320 -0.001 0.000 0.282 35 K C 0.619 177.191 176.600 -0.047 0.000 1.035 35 K CA -0.304 55.958 56.287 -0.043 0.000 0.973 35 K CB 1.147 33.630 32.500 -0.029 0.000 0.957 35 K HN 0.676 8.926 8.250 -0.000 0.000 0.474 36 V N 1.157 121.034 119.914 -0.062 0.000 2.922 36 V HA 0.240 4.359 4.120 -0.001 0.000 0.242 36 V C -0.275 175.801 176.094 -0.030 0.000 1.094 36 V CA 1.129 63.394 62.300 -0.059 0.000 1.106 36 V CB 0.123 31.890 31.823 -0.093 0.000 0.799 36 V HN 0.962 9.152 8.190 -0.000 0.000 0.474 37 D N -1.026 119.374 120.400 -0.001 0.000 2.706 37 D HA 0.530 5.169 4.640 -0.001 0.000 0.227 37 D C -1.403 174.930 176.300 0.055 0.000 1.233 37 D CA 0.253 54.279 54.000 0.044 0.000 0.768 37 D CB 2.107 42.965 40.800 0.095 0.000 1.490 37 D HN 0.319 8.689 8.370 -0.000 0.000 0.458 38 S N 0.668 116.330 115.700 -0.064 0.000 2.572 38 S HA 0.443 4.912 4.470 -0.001 0.000 0.274 38 S C 0.638 175.047 174.600 -0.319 0.000 1.150 38 S CA 0.069 58.123 58.200 -0.243 0.000 0.944 38 S CB 1.285 64.414 63.200 -0.118 0.000 1.071 38 S HN 0.526 8.836 8.310 -0.000 0.000 0.479 39 S N 4.253 119.597 115.700 -0.594 0.000 2.453 39 S HA 0.005 4.474 4.470 -0.001 0.000 0.231 39 S C 1.487 176.112 174.600 0.042 0.000 1.005 39 S CA 0.205 58.290 58.200 -0.192 0.000 0.949 39 S CB -0.317 62.825 63.200 -0.096 0.000 0.774 39 S HN 0.769 9.079 8.310 -0.000 0.000 0.510 40 R N 1.161 121.612 120.500 -0.083 0.000 2.285 40 R HA 0.058 4.398 4.340 -0.001 0.000 0.213 40 R C 0.642 176.880 176.300 -0.102 0.000 1.068 40 R CA 1.116 57.097 56.100 -0.198 0.000 1.004 40 R CB -0.182 29.981 30.300 -0.229 0.000 0.873 40 R HN 0.414 8.684 8.270 -0.000 0.000 0.467 41 D N -0.320 120.043 120.400 -0.062 0.000 2.339 41 D HA 0.027 4.666 4.640 -0.001 0.000 0.217 41 D C 0.903 177.201 176.300 -0.003 0.000 1.050 41 D CA 0.482 54.462 54.000 -0.034 0.000 0.856 41 D CB 0.382 41.163 40.800 -0.033 0.000 0.922 41 D HN 0.110 8.480 8.370 -0.000 0.000 0.518 42 R N 0.205 120.720 120.500 0.025 0.000 2.543 42 R HA 0.126 4.465 4.340 -0.001 0.000 0.323 42 R C 0.063 176.406 176.300 0.072 0.000 1.002 42 R CA -0.214 55.917 56.100 0.053 0.000 1.106 42 R CB 0.503 30.845 30.300 0.069 0.000 1.280 42 R HN -0.145 8.125 8.270 -0.000 0.000 0.549 43 N N 1.021 119.766 118.700 0.075 0.000 2.972 43 N HA -0.202 4.538 4.740 -0.001 0.000 0.225 43 N C -0.496 175.077 175.510 0.105 0.000 0.883 43 N CA 2.088 55.184 53.050 0.076 0.000 1.010 43 N CB -0.650 37.867 38.487 0.050 0.000 1.052 43 N HN 0.513 8.893 8.380 -0.000 0.000 0.598 44 K N -1.149 119.338 120.400 0.145 0.000 2.578 44 K HA 0.489 4.808 4.320 -0.001 0.000 0.269 44 K C -3.287 173.361 176.600 0.080 0.000 0.941 44 K CA -1.322 55.036 56.287 0.118 0.000 0.847 44 K CB 2.798 35.336 32.500 0.062 0.000 1.397 44 K HN -0.238 8.012 8.250 -0.000 0.000 0.422 45 P HA 0.064 4.484 4.420 -0.000 0.000 0.272 45 P C -0.853 176.440 177.300 -0.011 0.000 1.230 45 P CA -0.317 62.543 63.100 -0.401 0.000 0.788 45 P CB 0.354 31.799 31.700 -0.426 0.000 0.949 46 F N 2.385 122.335 119.950 -0.001 0.000 2.399 46 F HA 0.321 4.846 4.527 -0.003 0.000 0.342 46 F C 0.295 176.216 175.800 0.202 0.000 1.106 46 F CA 0.185 58.297 58.000 0.188 0.000 1.196 46 F CB 0.780 40.042 39.000 0.436 0.000 1.163 46 F HN 0.149 8.449 8.300 -0.000 0.000 0.547 47 K N 6.797 126.853 120.400 -0.573 0.000 2.422 47 K HA 0.560 4.879 4.320 -0.001 0.000 0.251 47 K C -1.667 174.694 176.600 -0.399 0.000 0.933 47 K CA -0.742 55.356 56.287 -0.313 0.000 0.798 47 K CB 2.617 34.994 32.500 -0.204 0.000 1.238 47 K HN 0.587 8.837 8.250 -0.000 0.000 0.428 48 F N -0.824 118.967 119.950 -0.265 0.000 2.678 48 F HA 0.517 5.042 4.527 -0.003 0.000 0.308 48 F C -1.416 174.366 175.800 -0.030 0.000 1.118 48 F CA -1.302 56.606 58.000 -0.154 0.000 0.959 48 F CB 1.366 40.356 39.000 -0.016 0.000 1.305 48 F HN 0.414 8.714 8.300 -0.000 0.000 0.443 49 M N 4.114 123.680 119.600 -0.056 0.000 2.180 49 M HA 0.534 5.014 4.480 -0.001 0.000 0.350 49 M C -1.419 174.883 176.300 0.003 0.000 1.125 49 M CA -1.104 54.118 55.300 -0.130 0.000 1.031 49 M CB 1.242 33.815 32.600 -0.045 0.000 1.623 49 M HN 0.835 9.125 8.290 -0.000 0.000 0.451 50 L N 5.682 126.846 121.223 -0.097 0.000 2.416 50 L HA 0.404 4.743 4.340 -0.001 0.000 0.272 50 L C 0.949 177.867 176.870 0.079 0.000 1.161 50 L CA 1.636 56.519 54.840 0.071 0.000 0.845 50 L CB 0.851 42.916 42.059 0.009 0.000 1.119 50 L HN 0.977 9.207 8.230 -0.000 0.000 0.464 51 G N 3.089 111.959 108.800 0.117 0.000 2.136 51 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.242 51 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.242 51 G C 0.682 175.618 174.900 0.060 0.000 0.989 51 G CA 0.454 45.599 45.100 0.074 0.000 0.682 51 G HN 0.648 8.938 8.290 -0.000 0.000 0.522 52 K N 0.425 120.873 120.400 0.079 0.000 2.506 52 K HA 0.411 4.730 4.320 -0.001 0.000 0.204 52 K C 1.176 177.810 176.600 0.056 0.000 1.045 52 K CA 0.296 56.618 56.287 0.057 0.000 1.074 52 K CB -0.115 32.417 32.500 0.053 0.000 0.842 52 K HN 0.401 8.651 8.250 -0.000 0.000 0.514 53 Q N 0.178 120.014 119.800 0.061 0.000 2.457 53 Q HA -0.267 4.073 4.340 -0.001 0.000 0.283 53 Q C -0.142 175.875 176.000 0.029 0.000 1.234 53 Q CA 1.145 56.968 55.803 0.034 0.000 0.877 53 Q CB -0.998 27.747 28.738 0.011 0.000 1.250 53 Q HN 0.511 8.781 8.270 -0.000 0.000 0.481 54 E N -0.621 119.621 120.200 0.070 0.000 2.299 54 E HA -0.006 4.343 4.350 -0.001 0.000 0.193 54 E C 0.925 177.515 176.600 -0.016 0.000 0.998 54 E CA 1.120 57.556 56.400 0.060 0.000 0.851 54 E CB 0.448 30.233 29.700 0.141 0.000 0.795 54 E HN 0.406 8.767 8.360 -0.000 0.000 0.492 55 V N -1.236 118.627 119.914 -0.085 0.000 3.126 55 V HA 0.409 4.528 4.120 -0.001 0.000 0.314 55 V C 0.219 176.172 176.094 -0.235 0.000 1.138 55 V CA -1.554 60.587 62.300 -0.266 0.000 1.034 55 V CB 1.360 32.855 31.823 -0.547 0.000 1.075 55 V HN 0.108 8.298 8.190 -0.000 0.000 0.442 56 I N -1.279 119.083 120.570 -0.347 0.000 2.948 56 I HA 0.339 4.508 4.170 -0.001 0.000 0.290 56 I C 1.689 177.730 176.117 -0.126 0.000 1.226 56 I CA -0.210 60.914 61.300 -0.293 0.000 1.413 56 I CB 0.126 37.872 38.000 -0.423 0.000 1.352 56 I HN 0.706 8.916 8.210 -0.000 0.000 0.597 57 R N 3.950 124.397 120.500 -0.088 0.000 2.115 57 R HA -0.145 4.194 4.340 -0.001 0.000 0.239 57 R C 2.244 178.632 176.300 0.146 0.000 1.133 57 R CA 2.486 58.588 56.100 0.003 0.000 0.935 57 R CB -1.259 28.982 30.300 -0.100 0.000 0.853 57 R HN 1.013 9.283 8.270 -0.000 0.000 0.433 58 G N -1.356 107.575 108.800 0.219 0.000 2.475 58 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.220 58 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.220 58 G C 0.963 175.938 174.900 0.126 0.000 1.125 58 G CA 0.972 46.204 45.100 0.219 0.000 0.755 58 G HN 0.370 8.660 8.290 -0.000 0.000 0.565 59 W N 0.878 122.069 121.300 -0.182 0.000 2.409 59 W HA 0.140 4.798 4.660 -0.004 0.000 0.299 59 W C 2.665 179.120 176.519 -0.108 0.000 1.203 59 W CA 0.953 58.140 57.345 -0.263 0.000 1.298 59 W CB -0.023 29.130 29.460 -0.511 0.000 1.127 59 W HN 0.147 8.327 8.180 -0.000 0.000 0.528 60 E N 0.251 120.552 120.200 0.168 0.000 2.085 60 E HA -0.225 4.124 4.350 -0.001 0.000 0.194 60 E C 1.769 178.450 176.600 0.135 0.000 0.994 60 E CA 1.746 58.257 56.400 0.185 0.000 0.801 60 E CB -0.372 29.410 29.700 0.136 0.000 0.743 60 E HN 0.518 8.878 8.360 -0.000 0.000 0.453 61 E N -0.381 119.881 120.200 0.104 0.000 2.112 61 E HA -0.054 4.295 4.350 -0.001 0.000 0.190 61 E C 2.147 178.760 176.600 0.022 0.000 0.979 61 E CA 0.750 57.193 56.400 0.072 0.000 0.814 61 E CB -0.107 29.652 29.700 0.099 0.000 0.762 61 E HN 0.248 8.608 8.360 -0.000 0.000 0.460 62 G N 1.062 109.847 108.800 -0.025 0.000 2.394 62 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.214 62 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.214 62 G C 1.741 176.583 174.900 -0.097 0.000 1.176 62 G CA 0.420 45.465 45.100 -0.092 0.000 0.786 62 G HN 0.092 8.382 8.290 -0.000 0.000 0.533 63 V N 1.690 121.532 119.914 -0.121 0.000 2.490 63 V HA -0.085 4.034 4.120 -0.001 0.000 0.250 63 V C 3.235 179.365 176.094 0.060 0.000 1.061 63 V CA 1.689 63.954 62.300 -0.057 0.000 1.064 63 V CB -0.637 31.211 31.823 0.042 0.000 0.670 63 V HN 0.448 8.638 8.190 -0.000 0.000 0.461 64 A N -0.754 122.115 122.820 0.083 0.000 2.125 64 A HA -0.213 4.106 4.320 -0.001 0.000 0.219 64 A C 2.043 179.688 177.584 0.101 0.000 1.156 64 A CA 1.326 53.420 52.037 0.096 0.000 0.671 64 A CB -0.341 18.703 19.000 0.073 0.000 0.794 64 A HN 0.658 8.808 8.150 -0.000 0.000 0.459 65 Q N -1.106 118.741 119.800 0.079 0.000 2.319 65 Q HA 0.302 4.642 4.340 -0.001 0.000 0.202 65 Q C -0.135 176.016 176.000 0.251 0.000 0.896 65 Q CA -0.103 55.751 55.803 0.085 0.000 0.942 65 Q CB 0.262 29.010 28.738 0.017 0.000 1.083 65 Q HN 0.644 8.914 8.270 -0.000 0.000 0.510 66 M N 0.533 120.273 119.600 0.235 0.000 2.423 66 M HA 0.273 4.752 4.480 -0.001 0.000 0.335 66 M C -0.085 176.240 176.300 0.041 0.000 1.177 66 M CA -0.569 54.825 55.300 0.156 0.000 1.038 66 M CB 1.889 34.503 32.600 0.024 0.000 1.641 66 M HN -0.072 8.218 8.290 -0.000 0.000 0.455 67 S N 0.730 116.274 115.700 -0.260 0.000 2.681 67 S HA 0.633 5.103 4.470 -0.001 0.000 0.299 67 S C -0.279 174.144 174.600 -0.295 0.000 1.113 67 S CA -1.079 56.736 58.200 -0.641 0.000 1.013 67 S CB 1.243 63.799 63.200 -1.073 0.000 1.076 67 S HN 0.464 8.774 8.310 -0.000 0.000 0.534 68 V N 2.158 121.915 119.914 -0.261 0.000 2.557 68 V HA 0.411 4.530 4.120 -0.001 0.000 0.301 68 V C 1.680 177.709 176.094 -0.108 0.000 1.026 68 V CA 1.572 63.788 62.300 -0.141 0.000 1.137 68 V CB -0.430 31.324 31.823 -0.115 0.000 0.917 68 V HN 1.538 9.728 8.190 -0.000 0.000 0.484 69 G N 3.200 111.963 108.800 -0.060 0.000 2.213 69 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.236 69 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.236 69 G C 0.312 175.195 174.900 -0.028 0.000 0.991 69 G CA 0.315 45.393 45.100 -0.036 0.000 0.629 69 G HN 0.763 9.053 8.290 -0.000 0.000 0.517 70 Q N 0.479 120.253 119.800 -0.044 0.000 2.373 70 Q HA 0.557 4.896 4.340 -0.001 0.000 0.255 70 Q C 0.240 176.237 176.000 -0.005 0.000 0.980 70 Q CA -0.365 55.422 55.803 -0.028 0.000 0.882 70 Q CB 0.433 29.147 28.738 -0.039 0.000 1.249 70 Q HN 0.450 8.720 8.270 -0.000 0.000 0.438 71 R N 1.632 122.135 120.500 0.005 0.000 2.480 71 R HA 0.730 5.069 4.340 -0.001 0.000 0.306 71 R C -1.896 174.412 176.300 0.013 0.000 0.958 71 R CA -0.228 55.883 56.100 0.019 0.000 0.861 71 R CB 1.602 31.919 30.300 0.028 0.000 1.171 71 R HN 0.672 8.942 8.270 -0.000 0.000 0.445 72 A N 3.428 126.254 122.820 0.011 0.000 2.556 72 A HA 0.509 4.828 4.320 -0.001 0.000 0.294 72 A C -1.651 175.945 177.584 0.019 0.000 1.091 72 A CA -0.838 51.202 52.037 0.005 0.000 0.704 72 A CB 1.801 20.791 19.000 -0.016 0.000 1.300 72 A HN 0.608 8.758 8.150 -0.000 0.000 0.406 73 K N 1.070 121.485 120.400 0.025 0.000 2.265 73 K HA 0.674 4.993 4.320 -0.001 0.000 0.267 73 K C -1.528 175.095 176.600 0.039 0.000 0.994 73 K CA -0.132 56.186 56.287 0.051 0.000 0.860 73 K CB 0.594 33.122 32.500 0.046 0.000 1.099 73 K HN 0.564 8.814 8.250 -0.000 0.000 0.448 74 L N 4.074 125.338 121.223 0.069 0.000 2.287 74 L HA 0.413 4.752 4.340 -0.001 0.000 0.287 74 L C -0.444 176.506 176.870 0.132 0.000 1.022 74 L CA -0.844 54.025 54.840 0.048 0.000 0.814 74 L CB 1.896 43.930 42.059 -0.043 0.000 1.217 74 L HN 0.635 8.865 8.230 -0.000 0.000 0.420 75 T N 4.743 119.343 114.554 0.078 0.000 2.770 75 T HA 0.577 4.927 4.350 -0.001 0.000 0.297 75 T C -0.036 174.708 174.700 0.073 0.000 0.997 75 T CA -0.168 61.983 62.100 0.085 0.000 0.949 75 T CB 0.690 69.583 68.868 0.041 0.000 0.941 75 T HN 0.283 8.523 8.240 -0.000 0.000 0.457 76 I N 3.199 123.852 120.570 0.138 0.000 2.378 76 I HA 0.330 4.499 4.170 -0.001 0.000 0.291 76 I C 0.846 177.041 176.117 0.130 0.000 0.992 76 I CA -0.823 60.554 61.300 0.129 0.000 1.154 76 I CB 1.786 39.930 38.000 0.240 0.000 1.315 76 I HN 0.600 8.810 8.210 -0.000 0.000 0.448 77 S N 5.251 121.007 115.700 0.094 0.000 2.603 77 S HA 0.322 4.792 4.470 -0.001 0.000 0.268 77 S C -1.965 172.749 174.600 0.190 0.000 1.317 77 S CA -1.049 57.226 58.200 0.125 0.000 1.012 77 S CB 1.000 64.260 63.200 0.101 0.000 0.926 77 S HN 0.380 8.690 8.310 -0.000 0.000 0.539 78 P HA -0.185 4.235 4.420 -0.000 0.000 0.216 78 P C 1.088 178.479 177.300 0.152 0.000 1.153 78 P CA 1.582 64.786 63.100 0.173 0.000 0.858 78 P CB -0.158 31.651 31.700 0.182 0.000 0.789 79 D N -2.073 118.431 120.400 0.173 0.000 2.351 79 D HA -0.187 4.452 4.640 -0.001 0.000 0.216 79 D C 0.869 177.169 176.300 -0.001 0.000 0.968 79 D CA 1.151 55.211 54.000 0.100 0.000 0.899 79 D CB -0.842 40.025 40.800 0.110 0.000 0.907 79 D HN 0.272 8.642 8.370 -0.000 0.000 0.514 80 Y N 0.105 120.409 120.300 0.007 0.000 2.507 80 Y HA 0.516 5.066 4.550 0.001 0.000 0.254 80 Y C 1.508 177.375 175.900 -0.055 0.000 1.171 80 Y CA -0.174 57.917 58.100 -0.014 0.000 1.238 80 Y CB 0.836 39.304 38.460 0.012 0.000 1.148 80 Y HN 0.166 8.446 8.280 -0.000 0.000 0.525 81 A N -1.499 121.338 122.820 0.028 0.000 2.446 81 A HA 0.306 4.625 4.320 -0.001 0.000 0.199 81 A C -0.032 177.329 177.584 -0.372 0.000 1.677 81 A CA -0.070 51.878 52.037 -0.147 0.000 1.600 81 A CB -0.177 18.880 19.000 0.094 0.000 1.583 81 A HN 0.117 8.267 8.150 -0.000 0.000 0.551 82 Y N 1.151 121.479 120.300 0.047 0.000 2.507 82 Y HA 0.429 4.980 4.550 0.001 0.000 0.254 82 Y C 1.683 177.587 175.900 0.007 0.000 1.171 82 Y CA 0.169 58.283 58.100 0.024 0.000 1.238 82 Y CB 0.026 38.505 38.460 0.031 0.000 1.148 82 Y HN 0.949 9.229 8.280 -0.000 0.000 0.525 83 G N 1.315 110.178 108.800 0.105 0.000 2.578 83 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.275 83 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.275 83 G C 1.328 176.230 174.900 0.003 0.000 1.271 83 G CA 0.292 45.432 45.100 0.066 0.000 0.941 83 G HN 0.531 8.821 8.290 -0.000 0.000 0.564 84 A N -1.616 121.165 122.820 -0.065 0.000 1.969 84 A HA 0.139 4.458 4.320 -0.001 0.000 0.218 84 A C 2.690 180.065 177.584 -0.348 0.000 1.169 84 A CA 3.496 55.322 52.037 -0.352 0.000 0.635 84 A CB -0.965 17.961 19.000 -0.124 0.000 0.810 84 A HN 2.158 10.308 8.150 -0.000 0.000 0.445 85 T N -3.886 110.588 114.554 -0.133 0.000 2.978 85 T HA 0.404 4.753 4.350 -0.001 0.000 0.262 85 T C 1.493 176.159 174.700 -0.056 0.000 1.063 85 T CA 1.241 63.288 62.100 -0.088 0.000 1.140 85 T CB -0.641 68.205 68.868 -0.038 0.000 0.886 85 T HN 1.847 10.087 8.240 -0.000 0.000 0.470 86 G N 1.297 110.106 108.800 0.015 0.000 2.562 86 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.250 86 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.250 86 G C -0.379 174.545 174.900 0.040 0.000 1.269 86 G CA 0.126 45.249 45.100 0.038 0.000 0.919 86 G HN 1.125 9.415 8.290 -0.000 0.000 0.574 87 H N 1.332 120.289 119.070 -0.188 0.000 3.108 87 H HA 0.532 5.087 4.556 -0.002 0.000 0.329 87 H C -2.325 172.915 175.328 -0.146 0.000 0.978 87 H CA -1.039 54.902 56.048 -0.179 0.000 1.413 87 H CB 2.133 31.694 29.762 -0.336 0.000 1.670 87 H HN 0.537 8.817 8.280 -0.000 0.000 0.512 88 P HA -0.089 4.331 4.420 -0.000 0.000 0.257 88 P C 0.989 178.264 177.300 -0.042 0.000 1.153 88 P CA 2.113 65.127 63.100 -0.144 0.000 0.762 88 P CB 0.362 31.944 31.700 -0.197 0.000 0.743 89 G N 3.113 111.898 108.800 -0.024 0.000 2.267 89 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.257 89 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.257 89 G C 0.731 175.630 174.900 -0.002 0.000 0.998 89 G CA 0.402 45.499 45.100 -0.005 0.000 0.620 89 G HN 0.521 8.811 8.290 -0.000 0.000 0.529 90 I N -0.405 120.169 120.570 0.006 0.000 3.570 90 I HA 0.344 4.514 4.170 -0.001 0.000 0.270 90 I C 0.290 176.334 176.117 -0.123 0.000 1.162 90 I CA 0.128 61.392 61.300 -0.060 0.000 1.413 90 I CB 0.245 38.182 38.000 -0.105 0.000 1.437 90 I HN -0.055 8.155 8.210 -0.000 0.000 0.457 91 I N 3.782 124.253 120.570 -0.166 0.000 2.382 91 I HA 0.358 4.527 4.170 -0.001 0.000 0.286 91 I C -2.425 173.629 176.117 -0.105 0.000 1.002 91 I CA -2.538 58.641 61.300 -0.202 0.000 1.135 91 I CB 0.844 38.553 38.000 -0.484 0.000 1.288 91 I HN -0.135 8.075 8.210 -0.000 0.000 0.448 92 P HA 0.292 4.712 4.420 -0.000 0.000 0.274 92 P C -2.707 174.579 177.300 -0.024 0.000 1.256 92 P CA -1.543 61.538 63.100 -0.032 0.000 0.795 92 P CB -0.257 31.437 31.700 -0.010 0.000 1.038 93 P HA -0.038 4.383 4.420 -0.000 0.000 0.268 93 P C 0.056 177.323 177.300 -0.056 0.000 1.205 93 P CA 0.693 63.707 63.100 -0.143 0.000 0.771 93 P CB -0.182 31.402 31.700 -0.193 0.000 0.858 94 H N -1.603 117.502 119.070 0.058 0.000 2.791 94 H HA -0.179 4.376 4.556 -0.003 0.000 0.302 94 H C 0.214 175.579 175.328 0.062 0.000 1.198 94 H CA 0.893 56.976 56.048 0.059 0.000 1.145 94 H CB -2.089 27.697 29.762 0.041 0.000 1.385 94 H HN 0.633 8.913 8.280 -0.000 0.000 0.409 95 A N 1.118 124.027 122.820 0.148 0.000 2.320 95 A HA 0.457 4.777 4.320 -0.001 0.000 0.287 95 A C 0.731 178.394 177.584 0.132 0.000 1.181 95 A CA -0.124 51.984 52.037 0.118 0.000 0.831 95 A CB 0.607 19.652 19.000 0.075 0.000 1.102 95 A HN 0.225 8.375 8.150 -0.000 0.000 0.513 96 T N 3.520 118.136 114.554 0.104 0.000 2.817 96 T HA 0.479 4.828 4.350 -0.001 0.000 0.293 96 T C -0.070 174.682 174.700 0.088 0.000 0.964 96 T CA 0.262 62.425 62.100 0.104 0.000 1.085 96 T CB 0.021 68.934 68.868 0.075 0.000 0.921 96 T HN 0.440 8.680 8.240 -0.000 0.000 0.502 97 L N 3.308 124.605 121.223 0.124 0.000 2.334 97 L HA 0.692 5.031 4.340 -0.001 0.000 0.276 97 L C -0.572 176.354 176.870 0.094 0.000 1.014 97 L CA -1.133 53.750 54.840 0.072 0.000 0.815 97 L CB 1.873 44.030 42.059 0.163 0.000 1.268 97 L HN 0.294 8.524 8.230 -0.000 0.000 0.428 98 V N 2.718 122.609 119.914 -0.039 0.000 2.409 98 V HA 0.454 4.574 4.120 -0.001 0.000 0.291 98 V C -0.747 175.330 176.094 -0.029 0.000 1.020 98 V CA -0.390 61.934 62.300 0.040 0.000 0.848 98 V CB 1.544 33.375 31.823 0.014 0.000 0.990 98 V HN 0.380 8.570 8.190 -0.000 0.000 0.430 99 F N 2.339 122.356 119.950 0.112 0.000 2.495 99 F HA 0.484 5.010 4.527 -0.001 0.000 0.327 99 F C 0.155 176.017 175.800 0.103 0.000 1.103 99 F CA -0.684 57.414 58.000 0.162 0.000 0.949 99 F CB 1.767 40.917 39.000 0.250 0.000 1.142 99 F HN 0.410 8.710 8.300 -0.000 0.000 0.457 100 D N 3.377 123.966 120.400 0.315 0.000 2.359 100 D HA 0.440 5.079 4.640 -0.001 0.000 0.230 100 D C -1.200 175.251 176.300 0.253 0.000 1.118 100 D CA -0.026 54.094 54.000 0.201 0.000 0.844 100 D CB 1.147 42.032 40.800 0.142 0.000 1.059 100 D HN 0.201 8.571 8.370 -0.000 0.000 0.493 101 V N 3.766 123.771 119.914 0.152 0.000 2.604 101 V HA 0.430 4.549 4.120 -0.001 0.000 0.305 101 V C -0.103 176.040 176.094 0.081 0.000 1.043 101 V CA -0.947 61.426 62.300 0.121 0.000 0.888 101 V CB 1.910 33.650 31.823 -0.138 0.000 0.995 101 V HN 0.524 8.714 8.190 -0.000 0.000 0.429 102 E N 3.300 123.580 120.200 0.133 0.000 2.191 102 E HA 0.480 4.829 4.350 -0.001 0.000 0.263 102 E C -1.529 175.132 176.600 0.102 0.000 0.881 102 E CA -0.874 55.587 56.400 0.102 0.000 0.757 102 E CB 1.833 31.608 29.700 0.125 0.000 1.147 102 E HN 0.589 8.949 8.360 -0.000 0.000 0.414 103 L N 6.657 127.909 121.223 0.048 0.000 2.295 103 L HA 0.222 4.561 4.340 -0.001 0.000 0.288 103 L C -0.009 176.878 176.870 0.030 0.000 1.079 103 L CA 0.328 55.191 54.840 0.039 0.000 0.830 103 L CB 0.413 42.470 42.059 -0.003 0.000 1.200 103 L HN 0.841 9.071 8.230 -0.000 0.000 0.438 104 L N 4.590 125.842 121.223 0.047 0.000 2.127 104 L HA 0.135 4.474 4.340 -0.001 0.000 0.203 104 L C 0.705 177.578 176.870 0.005 0.000 1.080 104 L CA 0.623 55.485 54.840 0.036 0.000 0.768 104 L CB -0.492 41.600 42.059 0.054 0.000 0.924 104 L HN 0.697 8.927 8.230 -0.000 0.000 0.444 105 K N -0.810 119.586 120.400 -0.007 0.000 2.672 105 K HA 0.563 4.882 4.320 -0.001 0.000 0.295 105 K C -1.575 175.000 176.600 -0.042 0.000 1.042 105 K CA -0.863 55.409 56.287 -0.026 0.000 0.869 105 K CB 1.435 33.923 32.500 -0.021 0.000 1.541 105 K HN -0.161 8.089 8.250 -0.000 0.000 0.396 106 L N 0.989 122.182 121.223 -0.050 0.000 2.362 106 L HA 0.592 4.931 4.340 -0.001 0.000 0.271 106 L C -0.583 176.253 176.870 -0.056 0.000 1.002 106 L CA -0.527 54.275 54.840 -0.064 0.000 0.818 106 L CB 2.006 44.029 42.059 -0.060 0.000 1.298 106 L HN 0.942 9.172 8.230 -0.000 0.000 0.420 107 E N 0.000 120.160 120.200 -0.067 0.000 2.725 107 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 107 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 107 E CB 0.000 29.670 29.700 -0.049 0.000 0.812 107 E HN 0.000 8.360 8.360 -0.000 0.000 0.440