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 1gd3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIPGGLSEAK PATPEIQEIV DKVKPQLEEK TNETYGKLEA VQYKTQVVAG DATA SEQUENCE TNYYIKVRAG DNKYLHLKVF KSLPGQNEDL VLTGYQVDKN KDDELTGF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.476 4.480 -0.007 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 I N 0.067 120.631 120.570 -0.009 0.000 2.823 2 I HA 0.284 4.448 4.170 -0.010 0.000 0.290 2 I C -1.668 174.441 176.117 -0.013 0.000 1.091 2 I CA -1.348 59.945 61.300 -0.010 0.000 1.365 2 I CB -0.296 37.699 38.000 -0.009 0.000 1.427 2 I HN -0.168 8.037 8.210 -0.008 0.000 0.583 3 P HA 0.110 4.518 4.420 -0.019 0.000 0.286 3 P C -1.075 176.214 177.300 -0.019 0.000 1.293 3 P CA -0.369 62.720 63.100 -0.019 0.000 0.770 3 P CB 0.670 32.356 31.700 -0.023 0.000 1.206 4 G N -1.703 107.083 108.800 -0.022 0.000 4.332 4 G HA2 0.167 4.116 3.960 -0.018 0.000 0.321 4 G HA3 0.167 4.115 3.960 -0.020 0.000 0.321 4 G C -0.668 174.216 174.900 -0.026 0.000 1.439 4 G CA 0.121 45.209 45.100 -0.021 0.000 0.900 4 G HN 0.183 8.458 8.290 -0.025 0.000 0.515 5 G N 0.922 109.705 108.800 -0.028 0.000 2.351 5 G HA2 0.055 3.995 3.960 -0.033 0.000 0.279 5 G HA3 0.055 3.987 3.960 -0.046 0.000 0.279 5 G C -1.252 173.623 174.900 -0.042 0.000 1.297 5 G CA -0.413 44.664 45.100 -0.038 0.000 0.886 5 G HN -0.592 7.683 8.290 -0.025 0.000 0.493 6 L N 0.772 121.958 121.223 -0.062 0.000 2.505 6 L HA 0.131 4.447 4.340 -0.039 0.000 0.226 6 L C 0.530 177.360 176.870 -0.067 0.000 1.211 6 L CA -0.197 54.604 54.840 -0.065 0.000 0.828 6 L CB 0.922 42.911 42.059 -0.116 0.000 1.331 6 L HN 0.223 8.407 8.230 -0.077 0.000 0.513 7 S N -0.300 115.361 115.700 -0.066 0.000 2.484 7 S HA 0.007 4.444 4.470 -0.055 0.000 0.256 7 S C -0.052 174.495 174.600 -0.088 0.000 1.223 7 S CA -0.052 58.109 58.200 -0.066 0.000 1.002 7 S CB 1.114 64.280 63.200 -0.057 0.000 1.043 7 S HN 0.190 8.464 8.310 -0.059 0.000 0.517 8 E N 1.532 121.677 120.200 -0.091 0.000 4.347 8 E HA -0.174 4.120 4.350 -0.094 0.000 0.570 8 E C -1.352 175.164 176.600 -0.139 0.000 0.612 8 E CA 0.701 57.039 56.400 -0.104 0.000 3.726 8 E CB 0.327 29.970 29.700 -0.095 0.000 2.281 8 E HN 0.236 8.547 8.360 -0.081 0.000 0.382 9 A N -1.515 121.211 122.820 -0.157 0.000 2.511 9 A HA 0.149 4.472 4.320 -0.233 -0.143 0.292 9 A C -1.677 175.779 177.584 -0.213 0.000 1.045 9 A CA -0.366 51.556 52.037 -0.193 0.000 0.870 9 A CB 1.946 20.860 19.000 -0.142 0.000 1.361 9 A HN 0.201 8.267 8.150 -0.139 0.000 0.396 10 K N 1.679 121.869 120.400 -0.350 0.000 2.352 10 K HA 0.596 4.821 4.320 -0.157 0.000 0.240 10 K C -2.306 174.183 176.600 -0.185 0.000 1.017 10 K CA -3.330 52.791 56.287 -0.277 0.000 0.851 10 K CB 2.622 34.901 32.500 -0.368 0.000 1.261 10 K HN -0.031 7.902 8.250 -0.527 0.000 0.451 11 P HA 0.230 4.886 4.420 0.074 -0.192 0.272 11 P C -1.514 175.967 177.300 0.301 0.000 1.240 11 P CA -0.707 62.452 63.100 0.098 0.000 0.791 11 P CB 0.689 32.436 31.700 0.078 0.000 0.978 12 A N 0.155 123.143 122.820 0.280 0.000 2.271 12 A HA 0.320 4.917 4.320 0.463 0.000 0.317 12 A C -0.818 176.841 177.584 0.126 0.000 1.245 12 A CA -1.366 50.846 52.037 0.291 0.000 0.857 12 A CB 1.603 20.729 19.000 0.211 0.000 1.175 12 A HN -0.127 8.027 8.150 0.183 0.106 0.512 13 T N 4.237 118.834 114.554 0.071 0.000 2.833 13 T HA 0.289 4.668 4.350 0.048 0.000 0.292 13 T C -0.057 174.638 174.700 -0.008 0.000 1.031 13 T CA -2.314 59.806 62.100 0.033 0.000 0.937 13 T CB -1.258 67.630 68.868 0.032 0.000 1.256 13 T HN -0.020 8.246 8.240 0.044 0.000 0.551 14 P HA -0.143 4.267 4.420 -0.017 0.000 0.218 14 P C 1.258 178.533 177.300 -0.043 0.000 1.152 14 P CA 2.557 65.645 63.100 -0.020 0.000 0.826 14 P CB 0.158 31.851 31.700 -0.012 0.000 0.790 15 E N -1.041 119.128 120.200 -0.051 0.000 2.031 15 E HA -0.312 4.001 4.350 -0.061 0.000 0.193 15 E C 1.994 178.521 176.600 -0.122 0.000 0.994 15 E CA 3.104 59.461 56.400 -0.072 0.000 0.800 15 E CB -1.244 28.421 29.700 -0.058 0.000 0.752 15 E HN 0.217 8.555 8.360 -0.037 0.000 0.447 16 I N -1.187 119.275 120.570 -0.180 0.000 2.361 16 I HA -0.287 3.688 4.170 -0.325 0.000 0.251 16 I C 2.408 178.424 176.117 -0.168 0.000 1.133 16 I CA 2.347 63.465 61.300 -0.302 0.000 1.413 16 I CB -1.452 36.202 38.000 -0.576 0.000 1.073 16 I HN -0.135 7.981 8.210 -0.157 0.000 0.424 17 Q N -1.210 118.530 119.800 -0.100 0.000 2.369 17 Q HA -0.290 4.027 4.340 -0.038 0.000 0.206 17 Q C 1.734 177.702 176.000 -0.052 0.000 0.963 17 Q CA 2.516 58.288 55.803 -0.051 0.000 0.894 17 Q CB -0.747 27.974 28.738 -0.027 0.000 0.965 17 Q HN -0.116 7.990 8.270 -0.092 0.108 0.475 18 E N 0.530 120.689 120.200 -0.069 0.000 2.086 18 E HA -0.217 4.105 4.350 -0.047 0.000 0.190 18 E C 2.168 178.718 176.600 -0.083 0.000 0.975 18 E CA 2.667 59.029 56.400 -0.064 0.000 0.813 18 E CB 0.173 29.834 29.700 -0.065 0.000 0.768 18 E HN -0.378 7.740 8.360 -0.082 0.192 0.457 19 I N 0.517 121.014 120.570 -0.121 0.000 2.145 19 I HA -0.469 3.582 4.170 -0.200 0.000 0.244 19 I C 2.216 178.269 176.117 -0.107 0.000 1.075 19 I CA 3.951 65.150 61.300 -0.169 0.000 1.332 19 I CB -0.487 37.379 38.000 -0.224 0.000 1.033 19 I HN 0.228 8.279 8.210 -0.129 0.081 0.410 20 V N 0.523 120.401 119.914 -0.060 0.000 2.270 20 V HA -0.538 3.587 4.120 0.008 0.000 0.245 20 V C 1.813 177.903 176.094 -0.007 0.000 1.043 20 V CA 4.497 66.791 62.300 -0.010 0.000 1.014 20 V CB -0.133 31.693 31.823 0.005 0.000 0.645 20 V HN -0.678 7.472 8.190 -0.066 0.000 0.447 21 D N -1.406 118.984 120.400 -0.018 0.000 2.354 21 D HA -0.299 4.342 4.640 0.003 0.000 0.216 21 D C 1.496 177.783 176.300 -0.021 0.000 0.970 21 D CA 2.768 56.761 54.000 -0.012 0.000 0.905 21 D CB -0.529 40.258 40.800 -0.021 0.000 0.903 21 D HN -0.506 7.791 8.370 -0.028 0.057 0.508 22 K N -2.294 118.083 120.400 -0.039 0.000 2.031 22 K HA -0.167 4.125 4.320 -0.045 0.000 0.205 22 K C 1.264 177.848 176.600 -0.026 0.000 1.049 22 K CA 2.352 58.610 56.287 -0.048 0.000 0.939 22 K CB 0.551 32.998 32.500 -0.089 0.000 0.717 22 K HN -0.147 7.855 8.250 -0.049 0.219 0.438 23 V N -4.890 115.019 119.914 -0.009 0.000 3.432 23 V HA 0.127 4.257 4.120 0.017 0.000 0.298 23 V C 0.410 176.536 176.094 0.054 0.000 1.464 23 V CA 0.803 63.117 62.300 0.024 0.000 1.046 23 V CB 0.912 32.756 31.823 0.036 0.000 0.887 23 V HN -0.551 7.630 8.190 -0.015 0.000 0.441 24 K N 2.352 122.782 120.400 0.051 0.000 2.217 24 K HA 0.049 4.438 4.320 0.115 0.000 0.202 24 K C -0.945 175.688 176.600 0.054 0.000 1.051 24 K CA 3.557 59.892 56.287 0.080 0.000 0.952 24 K CB -1.462 31.085 32.500 0.078 0.000 0.736 24 K HN 0.903 9.059 8.250 0.028 0.111 0.453 25 P HA -0.185 4.238 4.420 0.004 0.000 0.215 25 P C 1.535 178.834 177.300 -0.001 0.000 1.157 25 P CA 3.063 66.167 63.100 0.007 0.000 0.859 25 P CB -0.540 31.160 31.700 0.000 0.000 0.786 26 Q N -2.269 117.538 119.800 0.011 0.000 2.119 26 Q HA -0.260 4.083 4.340 0.004 0.000 0.201 26 Q C 2.316 178.332 176.000 0.027 0.000 0.972 26 Q CA 2.761 58.573 55.803 0.015 0.000 0.847 26 Q CB -0.262 28.490 28.738 0.024 0.000 0.903 26 Q HN -0.187 8.092 8.270 0.015 0.000 0.433 27 L N 0.153 121.407 121.223 0.052 0.000 1.990 27 L HA -0.490 3.940 4.340 0.150 0.000 0.213 27 L C 1.699 178.542 176.870 -0.044 0.000 1.072 27 L CA 3.486 58.372 54.840 0.078 0.000 0.755 27 L CB -0.198 41.934 42.059 0.123 0.000 0.889 27 L HN 0.538 8.585 8.230 0.056 0.217 0.432 28 E N -1.276 118.867 120.200 -0.096 0.000 2.058 28 E HA -0.364 3.953 4.350 -0.390 -0.202 0.194 28 E C 2.541 179.062 176.600 -0.132 0.000 0.997 28 E CA 3.173 59.449 56.400 -0.207 0.000 0.801 28 E CB 0.021 29.634 29.700 -0.145 0.000 0.746 28 E HN 0.168 8.322 8.360 -0.037 0.183 0.450 29 E N -5.237 114.924 120.200 -0.066 0.000 2.494 29 E HA -0.132 4.186 4.350 -0.053 0.000 0.193 29 E C 1.041 177.631 176.600 -0.017 0.000 1.074 29 E CA 1.092 57.467 56.400 -0.042 0.000 0.867 29 E CB -0.534 29.151 29.700 -0.026 0.000 0.924 29 E HN -0.126 8.131 8.360 -0.047 0.075 0.502 30 K N -1.483 118.915 120.400 -0.002 0.000 2.121 30 K HA -0.017 4.321 4.320 0.030 0.000 0.203 30 K C 1.341 177.965 176.600 0.041 0.000 1.041 30 K CA 1.842 58.151 56.287 0.037 0.000 0.969 30 K CB 1.234 33.785 32.500 0.086 0.000 0.799 30 K HN -0.233 7.775 8.250 -0.018 0.231 0.456 31 T N 0.111 114.692 114.554 0.046 0.000 3.273 31 T HA 0.139 4.525 4.350 0.060 0.000 0.254 31 T C -1.240 173.449 174.700 -0.019 0.000 1.002 31 T CA 0.289 62.420 62.100 0.052 0.000 0.913 31 T CB -0.371 68.587 68.868 0.151 0.000 1.056 31 T HN -0.481 7.776 8.240 0.027 0.000 0.576 32 N N -2.691 115.984 118.700 -0.041 0.000 2.686 32 N HA -0.489 4.254 4.740 -0.067 -0.043 0.249 32 N C -1.403 174.042 175.510 -0.109 0.000 1.082 32 N CA 1.142 54.154 53.050 -0.064 0.000 0.725 32 N CB -1.544 36.922 38.487 -0.035 0.000 1.009 32 N HN -0.136 8.182 8.380 -0.027 0.046 0.545 33 E N -1.857 118.234 120.200 -0.180 0.000 2.175 33 E HA 0.187 4.415 4.350 -0.203 0.000 0.278 33 E C -1.237 175.082 176.600 -0.468 0.000 0.969 33 E CA -0.921 55.304 56.400 -0.291 0.000 0.796 33 E CB 2.906 32.407 29.700 -0.333 0.000 1.104 33 E HN -0.676 7.547 8.360 -0.174 0.033 0.395 34 T N 5.110 119.422 114.554 -0.403 0.000 2.918 34 T HA 0.181 4.656 4.350 -0.423 -0.379 0.286 34 T C -0.887 173.554 174.700 -0.431 0.000 1.026 34 T CA -0.781 61.085 62.100 -0.389 0.000 1.031 34 T CB 1.006 69.770 68.868 -0.173 0.000 1.046 34 T HN 0.123 8.194 8.240 -0.282 0.000 0.479 35 Y N 2.126 122.389 120.300 -0.062 0.000 2.583 35 Y HA 0.106 4.626 4.550 -0.051 0.000 0.270 35 Y C 1.157 177.032 175.900 -0.041 0.000 1.113 35 Y CA -0.104 57.964 58.100 -0.054 0.000 1.307 35 Y CB 1.409 39.830 38.460 -0.064 0.000 1.369 35 Y HN 0.787 9.362 8.280 -0.118 -0.366 0.506 36 G N -3.133 105.752 108.800 0.142 0.000 2.321 36 G HA2 -0.228 3.752 3.960 0.033 0.000 0.219 36 G HA3 -0.228 3.762 3.960 0.050 0.000 0.219 36 G C -1.257 173.665 174.900 0.038 0.000 1.057 36 G CA -0.110 45.025 45.100 0.058 0.000 0.849 36 G HN -0.075 8.314 8.290 0.165 0.000 0.520 37 K N -0.231 120.198 120.400 0.049 0.000 5.420 37 K HA -0.269 4.068 4.320 0.027 0.000 0.407 37 K C -1.890 174.710 176.600 0.000 0.000 1.074 37 K CA 0.746 57.046 56.287 0.022 0.000 1.247 37 K CB -0.870 31.633 32.500 0.005 0.000 1.725 37 K HN 0.253 8.549 8.250 0.076 0.000 0.408 38 L N -3.595 117.626 121.223 -0.003 0.000 2.400 38 L HA 0.386 4.714 4.340 -0.062 -0.025 0.264 38 L C -1.155 175.693 176.870 -0.037 0.000 1.061 38 L CA -2.278 52.534 54.840 -0.047 0.000 0.799 38 L CB 0.548 42.552 42.059 -0.091 0.000 1.240 38 L HN -0.369 7.874 8.230 0.022 0.000 0.461 39 E N -3.673 116.500 120.200 -0.044 0.000 2.288 39 E HA 0.261 4.602 4.350 -0.015 0.000 0.268 39 E C -1.439 175.160 176.600 -0.000 0.000 0.885 39 E CA -1.644 54.744 56.400 -0.020 0.000 0.767 39 E CB 3.080 32.768 29.700 -0.019 0.000 1.220 39 E HN -0.348 7.972 8.360 -0.066 0.000 0.427 40 A N 2.177 125.007 122.820 0.016 0.000 2.409 40 A HA 0.146 4.677 4.320 0.042 -0.185 0.262 40 A C -0.383 177.250 177.584 0.082 0.000 1.113 40 A CA 0.403 52.468 52.037 0.047 0.000 0.790 40 A CB 0.386 19.411 19.000 0.040 0.000 1.046 40 A HN 0.479 8.723 8.150 0.008 -0.089 0.496 41 V N 2.123 122.103 119.914 0.110 0.000 3.455 41 V HA 0.170 4.358 4.120 0.113 0.000 0.250 41 V C -0.075 176.087 176.094 0.114 0.000 1.230 41 V CA 0.264 62.639 62.300 0.125 0.000 1.105 41 V CB 1.295 33.241 31.823 0.205 0.000 0.850 41 V HN 0.950 9.086 8.190 0.098 0.113 0.461 42 Q N -3.768 116.111 119.800 0.131 0.000 2.737 42 Q HA 0.624 5.128 4.340 0.168 -0.063 0.307 42 Q C -1.955 174.225 176.000 0.299 0.000 0.905 42 Q CA -0.745 55.148 55.803 0.151 0.000 0.753 42 Q CB 5.076 33.832 28.738 0.030 0.000 1.463 42 Q HN -0.553 7.788 8.270 0.118 0.000 0.455 43 Y N -4.985 115.370 120.300 0.091 0.000 2.981 43 Y HA 0.764 5.545 4.550 0.216 -0.102 0.359 43 Y C -3.137 172.835 175.900 0.120 0.000 1.359 43 Y CA -0.424 57.767 58.100 0.152 0.000 1.105 43 Y CB 1.973 40.528 38.460 0.158 0.000 1.840 43 Y HN 1.009 9.203 8.280 -0.143 0.000 0.426 44 K N -2.392 118.166 120.400 0.263 0.000 2.160 44 K HA 0.634 4.805 4.320 -0.248 0.000 0.251 44 K C -1.480 175.285 176.600 0.276 0.000 0.760 44 K CA -0.673 55.646 56.287 0.054 0.000 0.613 44 K CB 3.584 36.077 32.500 -0.011 0.000 1.455 44 K HN 0.571 9.129 8.250 0.668 0.092 0.378 45 T N -2.791 111.825 114.554 0.104 0.000 2.942 45 T HA 0.400 4.849 4.350 -0.041 -0.123 0.327 45 T C -1.841 172.855 174.700 -0.007 0.000 1.360 45 T CA -0.733 61.355 62.100 -0.020 0.000 1.055 45 T CB 3.307 72.096 68.868 -0.131 0.000 1.261 45 T HN -0.110 8.156 8.240 0.043 0.000 0.485 46 Q N 1.973 121.766 119.800 -0.012 0.000 2.994 46 Q HA 0.373 4.731 4.340 0.030 0.000 0.189 46 Q C -0.590 175.405 176.000 -0.008 0.000 1.108 46 Q CA -1.896 53.921 55.803 0.024 0.000 0.683 46 Q CB 3.212 31.999 28.738 0.082 0.000 3.959 46 Q HN 0.863 8.966 8.270 -0.064 0.128 0.357 47 V N -1.460 118.458 119.914 0.005 0.000 2.716 47 V HA 0.080 4.212 4.120 0.020 0.000 0.284 47 V C -1.628 174.469 176.094 0.005 0.000 1.129 47 V CA -0.135 62.170 62.300 0.009 0.000 0.926 47 V CB 1.208 33.032 31.823 0.001 0.000 1.051 47 V HN 0.217 8.412 8.190 0.009 0.000 0.458 48 V N 7.050 126.975 119.914 0.019 0.000 6.316 48 V HA 0.303 4.413 4.120 -0.017 0.000 0.299 48 V C -0.470 175.652 176.094 0.047 0.000 1.651 48 V CA -0.814 61.479 62.300 -0.011 0.000 0.664 48 V CB 1.581 33.330 31.823 -0.123 0.000 1.471 48 V HN 0.093 8.322 8.190 0.064 0.000 0.398 49 A N 2.947 125.803 122.820 0.060 0.000 2.543 49 A HA 0.249 4.627 4.320 0.096 0.000 0.258 49 A C -1.051 176.697 177.584 0.273 0.000 1.391 49 A CA -0.152 51.967 52.037 0.136 0.000 1.066 49 A CB -2.126 16.946 19.000 0.121 0.000 0.972 49 A HN 0.411 8.549 8.150 -0.020 0.000 0.560 50 G N -1.823 107.149 108.800 0.286 0.000 2.520 50 G HA2 0.025 4.100 3.960 0.192 0.000 0.067 50 G HA3 0.025 4.261 3.960 0.460 0.000 0.067 50 G C -2.037 173.046 174.900 0.306 0.000 0.977 50 G CA 0.653 45.950 45.100 0.329 0.000 1.152 50 G HN -0.407 7.863 8.290 0.203 0.142 0.479 51 T N 2.447 117.268 114.554 0.447 0.000 3.578 51 T HA 0.177 4.608 4.350 0.135 0.000 0.329 51 T C -2.051 172.884 174.700 0.390 0.000 0.913 51 T CA 0.166 62.410 62.100 0.240 0.000 1.029 51 T CB 2.115 71.036 68.868 0.089 0.000 1.045 51 T HN -0.396 8.236 8.240 0.654 0.000 0.460 52 N N 4.817 123.687 118.700 0.283 0.000 2.509 52 N HA 0.061 5.283 4.740 0.803 0.000 0.287 52 N C -1.231 174.396 175.510 0.195 0.000 1.121 52 N CA -0.191 53.105 53.050 0.411 0.000 0.977 52 N CB 1.173 39.755 38.487 0.158 0.000 1.167 52 N HN 0.138 8.603 8.380 0.142 0.000 0.476 53 Y N -1.869 118.557 120.300 0.209 0.000 2.587 53 Y HA 0.117 4.821 4.550 0.255 0.000 0.337 53 Y C -1.016 175.009 175.900 0.208 0.000 1.065 53 Y CA -1.114 57.115 58.100 0.216 0.000 1.126 53 Y CB 3.791 42.347 38.460 0.161 0.000 1.279 53 Y HN -0.436 8.300 8.280 0.760 0.000 0.489 54 Y N 0.694 121.202 120.300 0.346 0.000 2.327 54 Y HA 0.357 5.212 4.550 0.263 -0.147 0.325 54 Y C -1.820 174.278 175.900 0.331 0.000 0.999 54 Y CA -1.207 57.057 58.100 0.274 0.000 1.195 54 Y CB 2.691 41.247 38.460 0.161 0.000 1.132 54 Y HN -0.346 8.273 8.280 0.565 0.000 0.455 55 I N 5.266 126.111 120.570 0.458 0.000 2.378 55 I HA 0.334 4.881 4.170 0.463 -0.099 0.291 55 I C -1.662 174.606 176.117 0.251 0.000 0.992 55 I CA -2.824 58.692 61.300 0.360 0.000 1.154 55 I CB 1.518 39.628 38.000 0.184 0.000 1.315 55 I HN 0.604 8.998 8.210 0.307 0.000 0.448 56 K N 8.396 128.872 120.400 0.126 0.000 2.284 56 K HA 0.256 4.181 4.320 -0.973 -0.188 0.287 56 K C -1.394 175.124 176.600 -0.136 0.000 1.081 56 K CA -1.068 54.986 56.287 -0.388 0.000 0.910 56 K CB 0.610 32.907 32.500 -0.338 0.000 1.088 56 K HN 0.954 9.222 8.250 0.243 0.128 0.478 57 V N 5.265 125.097 119.914 -0.138 0.000 2.630 57 V HA 0.800 5.028 4.120 0.007 -0.104 0.305 57 V C -0.743 175.357 176.094 0.010 0.000 1.046 57 V CA -2.423 59.854 62.300 -0.038 0.000 0.934 57 V CB 1.843 33.615 31.823 -0.085 0.000 1.003 57 V HN -0.158 7.779 8.190 -0.233 0.114 0.451 58 R N 5.161 125.647 120.500 -0.024 0.000 2.652 58 R HA 0.159 4.291 4.340 -0.562 -0.130 0.272 58 R C -0.780 175.365 176.300 -0.257 0.000 1.162 58 R CA -0.577 55.343 56.100 -0.300 0.000 1.199 58 R CB 1.678 31.786 30.300 -0.319 0.000 1.166 58 R HN 1.109 9.248 8.270 -0.012 0.124 0.597 59 A N -0.243 122.381 122.820 -0.327 0.000 3.474 59 A HA 0.322 4.565 4.320 -0.129 0.000 0.251 59 A C -2.072 175.419 177.584 -0.154 0.000 1.062 59 A CA 0.342 52.272 52.037 -0.178 0.000 0.945 59 A CB 0.886 19.803 19.000 -0.138 0.000 1.296 59 A HN 0.368 8.147 8.150 -0.513 0.063 0.592 60 G N -1.651 107.060 108.800 -0.149 0.000 2.157 60 G HA2 -0.156 3.758 3.960 -0.076 0.000 0.114 60 G HA3 -0.156 3.747 3.960 -0.095 0.000 0.114 60 G C -1.123 173.703 174.900 -0.124 0.000 1.041 60 G CA -0.146 44.889 45.100 -0.108 0.000 0.714 60 G HN -0.155 8.041 8.290 -0.157 0.000 0.492 61 D N -3.545 116.763 120.400 -0.153 0.000 3.059 61 D HA -0.311 4.248 4.640 -0.136 0.000 0.220 61 D C -0.659 175.541 176.300 -0.166 0.000 1.169 61 D CA 1.037 54.955 54.000 -0.136 0.000 0.902 61 D CB -0.440 40.315 40.800 -0.076 0.000 1.116 61 D HN 0.220 8.490 8.370 -0.166 0.000 0.417 62 N N -5.413 113.133 118.700 -0.258 0.000 2.056 62 N HA -0.081 4.554 4.740 -0.176 0.000 0.291 62 N C -1.446 173.849 175.510 -0.359 0.000 1.096 62 N CA 0.631 53.544 53.050 -0.228 0.000 0.725 62 N CB 1.505 39.933 38.487 -0.098 0.000 1.802 62 N HN -0.274 7.864 8.380 -0.297 0.064 0.682 63 K N -1.033 119.151 120.400 -0.360 0.000 2.179 63 K HA 0.126 4.394 4.320 -0.086 0.000 0.238 63 K C -1.508 174.750 176.600 -0.569 0.000 1.033 63 K CA -0.311 55.816 56.287 -0.266 0.000 0.926 63 K CB 1.362 33.789 32.500 -0.122 0.000 1.151 63 K HN -0.619 7.455 8.250 -0.292 0.000 0.492 64 Y N -4.987 115.283 120.300 -0.049 0.000 2.728 64 Y HA 0.598 5.110 4.550 -0.110 -0.028 0.330 64 Y C -1.689 174.135 175.900 -0.127 0.000 1.234 64 Y CA -0.379 57.664 58.100 -0.096 0.000 1.070 64 Y CB 4.709 43.117 38.460 -0.086 0.000 1.300 64 Y HN 0.135 8.463 8.280 0.081 0.000 0.467 65 L N -5.734 115.491 121.223 0.002 0.000 2.828 65 L HA 0.666 5.278 4.340 -0.028 -0.289 0.264 65 L C -1.456 175.298 176.870 -0.194 0.000 1.106 65 L CA -0.664 54.111 54.840 -0.107 0.000 0.955 65 L CB 5.196 47.084 42.059 -0.284 0.000 1.558 65 L HN 0.734 8.911 8.230 0.023 0.066 0.386 66 H N -0.598 118.482 119.070 0.016 0.000 3.235 66 H HA 0.365 5.239 4.556 0.146 -0.230 0.324 66 H C -1.465 173.924 175.328 0.102 0.000 1.059 66 H CA 0.050 56.166 56.048 0.113 0.000 1.497 66 H CB 2.358 32.200 29.762 0.133 0.000 1.986 66 H HN -0.262 8.039 8.280 0.035 0.000 0.444 67 L N 0.765 122.098 121.223 0.184 0.000 2.283 67 L HA 0.473 4.992 4.340 0.298 0.000 0.259 67 L C -1.465 175.425 176.870 0.033 0.000 1.027 67 L CA -1.928 53.015 54.840 0.172 0.000 0.828 67 L CB 3.075 45.232 42.059 0.163 0.000 1.380 67 L HN 0.258 8.591 8.230 0.171 0.000 0.425 68 K N -0.802 119.644 120.400 0.076 0.000 2.132 68 K HA 0.599 5.060 4.320 -0.085 -0.192 0.241 68 K C -0.494 176.175 176.600 0.115 0.000 1.000 68 K CA -1.430 54.874 56.287 0.029 0.000 0.911 68 K CB 2.169 34.703 32.500 0.056 0.000 1.093 68 K HN -0.188 8.189 8.250 0.211 0.000 0.460 69 V N -0.304 119.709 119.914 0.166 0.000 3.161 69 V HA 0.120 4.289 4.120 0.082 0.000 0.263 69 V C -2.012 174.227 176.094 0.242 0.000 0.838 69 V CA -0.122 62.242 62.300 0.107 0.000 1.057 69 V CB 0.332 32.128 31.823 -0.045 0.000 0.943 69 V HN -0.140 8.182 8.190 0.220 0.000 0.500 70 F N 8.127 128.145 119.950 0.113 0.000 2.443 70 F HA 0.101 4.816 4.527 0.314 0.000 0.353 70 F C -2.056 173.820 175.800 0.126 0.000 1.101 70 F CA -2.002 56.105 58.000 0.178 0.000 1.226 70 F CB 2.150 41.215 39.000 0.107 0.000 1.140 70 F HN 0.945 9.358 8.300 0.356 0.101 0.557 71 K N 9.525 129.743 120.400 -0.302 0.000 2.473 71 K HA 0.348 4.411 4.320 -0.429 0.000 0.246 71 K C 0.063 176.200 176.600 -0.771 0.000 1.011 71 K CA -1.603 54.423 56.287 -0.436 0.000 0.984 71 K CB 1.102 33.620 32.500 0.030 0.000 1.250 71 K HN -0.084 8.356 8.250 0.317 0.000 0.454 72 S N 6.940 122.025 115.700 -1.025 0.000 2.182 72 S HA -0.196 3.919 4.470 -0.591 0.000 0.193 72 S C -0.598 173.882 174.600 -0.201 0.000 1.427 72 S CA 2.230 60.071 58.200 -0.598 0.000 2.227 72 S CB 0.391 63.372 63.200 -0.365 0.000 0.324 72 S HN -0.229 7.509 8.310 -0.954 0.000 0.355 73 L N -4.181 116.981 121.223 -0.102 0.000 2.359 73 L HA 0.550 4.869 4.340 -0.036 0.000 0.256 73 L C -2.055 174.791 176.870 -0.039 0.000 1.026 73 L CA -2.813 52.003 54.840 -0.040 0.000 0.828 73 L CB 1.037 43.097 42.059 0.002 0.000 1.406 73 L HN -0.751 7.586 8.230 -0.097 -0.165 0.413 74 P HA -0.073 4.330 4.420 -0.028 0.000 0.215 74 P C 1.463 178.755 177.300 -0.013 0.000 1.157 74 P CA 2.246 65.334 63.100 -0.020 0.000 0.859 74 P CB 0.259 31.952 31.700 -0.011 0.000 0.786 75 G N -2.795 106.002 108.800 -0.005 0.000 2.564 75 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 75 G HA3 -0.189 3.774 3.960 0.005 0.000 0.217 75 G C -0.154 174.746 174.900 0.000 0.000 1.120 75 G CA 0.806 45.906 45.100 0.000 0.000 0.752 75 G HN 0.434 8.723 8.290 -0.002 0.000 0.558 76 Q N -0.992 118.806 119.800 -0.004 0.000 1.898 76 Q HA 0.110 4.451 4.340 0.002 0.000 0.153 76 Q C -0.807 175.186 176.000 -0.012 0.000 0.491 76 Q CA 0.314 56.117 55.803 -0.001 0.000 0.755 76 Q CB 2.410 31.154 28.738 0.010 0.000 0.957 76 Q HN -0.605 7.467 8.270 -0.011 0.191 0.334 77 N N -1.716 116.969 118.700 -0.025 0.000 2.553 77 N HA 0.107 4.829 4.740 -0.031 0.000 0.298 77 N C 0.761 176.222 175.510 -0.082 0.000 1.596 77 N CA -1.004 52.021 53.050 -0.041 0.000 0.910 77 N CB -0.717 37.754 38.487 -0.026 0.000 1.336 77 N HN -0.199 8.166 8.380 -0.025 0.000 0.497 78 E N 1.214 121.369 120.200 -0.076 0.000 2.301 78 E HA -0.546 3.704 4.350 -0.108 0.035 0.224 78 E C -0.855 175.671 176.600 -0.124 0.000 1.092 78 E CA 3.038 59.381 56.400 -0.095 0.000 0.913 78 E CB -1.033 28.632 29.700 -0.058 0.000 0.776 78 E HN 0.165 8.493 8.360 -0.053 0.000 0.465 79 D N -0.718 119.623 120.400 -0.098 0.000 2.351 79 D HA -0.199 4.389 4.640 -0.087 0.000 0.232 79 D C 0.108 176.321 176.300 -0.145 0.000 1.275 79 D CA 1.375 55.317 54.000 -0.097 0.000 0.882 79 D CB 0.820 41.581 40.800 -0.064 0.000 1.221 79 D HN 0.017 8.310 8.370 -0.075 0.032 0.485 80 L N -2.258 118.892 121.223 -0.123 0.000 2.448 80 L HA 0.799 5.205 4.340 -0.222 -0.200 0.258 80 L C 0.521 177.356 176.870 -0.058 0.000 1.104 80 L CA -1.456 53.302 54.840 -0.137 0.000 0.800 80 L CB 1.455 43.443 42.059 -0.119 0.000 1.241 80 L HN 0.053 8.226 8.230 -0.094 0.000 0.472 81 V N -0.982 118.944 119.914 0.021 0.000 2.950 81 V HA 0.157 4.327 4.120 0.084 0.000 0.295 81 V C -1.619 174.593 176.094 0.198 0.000 1.297 81 V CA -1.303 61.073 62.300 0.126 0.000 0.962 81 V CB 4.411 36.352 31.823 0.198 0.000 1.081 81 V HN 0.468 8.586 8.190 0.027 0.089 0.432 82 L N 4.287 125.603 121.223 0.155 0.000 2.313 82 L HA 0.150 4.591 4.340 0.168 0.000 0.282 82 L C -0.930 176.006 176.870 0.110 0.000 1.092 82 L CA 0.346 55.282 54.840 0.159 0.000 0.831 82 L CB 0.384 42.556 42.059 0.188 0.000 1.159 82 L HN 0.455 8.762 8.230 0.128 0.000 0.442 83 T N 5.561 120.161 114.554 0.076 0.000 3.057 83 T HA 0.047 4.373 4.350 -0.040 0.000 0.254 83 T C -0.925 173.692 174.700 -0.138 0.000 1.094 83 T CA 0.944 63.023 62.100 -0.035 0.000 1.088 83 T CB 0.678 69.509 68.868 -0.062 0.000 0.934 83 T HN 0.201 8.506 8.240 0.108 0.000 0.497 84 G N -1.923 106.815 108.800 -0.103 0.000 2.402 84 G HA2 -0.027 3.591 3.960 -0.571 0.000 0.301 84 G HA3 -0.027 3.625 3.960 -0.514 0.000 0.301 84 G C -2.717 172.270 174.900 0.145 0.000 1.615 84 G CA -0.001 44.921 45.100 -0.297 0.000 0.889 84 G HN -0.854 7.445 8.290 0.016 0.000 0.647 85 Y N -3.311 117.260 120.300 0.452 0.000 3.068 85 Y HA 0.850 5.672 4.550 0.313 -0.084 0.302 85 Y C -2.700 173.489 175.900 0.481 0.000 1.610 85 Y CA -2.194 56.161 58.100 0.425 0.000 1.078 85 Y CB 1.624 40.245 38.460 0.269 0.000 1.418 85 Y HN -0.093 7.644 8.280 -0.906 0.000 0.525 86 Q N -2.129 118.062 119.800 0.651 0.000 2.482 86 Q HA 0.382 5.030 4.340 0.514 0.000 0.286 86 Q C -1.162 174.960 176.000 0.204 0.000 1.007 86 Q CA -0.549 55.510 55.803 0.426 0.000 0.801 86 Q CB 4.290 33.188 28.738 0.267 0.000 1.455 86 Q HN -0.157 8.414 8.270 0.502 0.000 0.398 87 V N -1.876 118.153 119.914 0.192 0.000 6.957 87 V HA 0.323 4.373 4.120 -0.116 0.000 0.264 87 V C 0.001 176.130 176.094 0.059 0.000 1.687 87 V CA -0.918 61.432 62.300 0.084 0.000 0.585 87 V CB 1.433 33.392 31.823 0.227 0.000 1.615 87 V HN 0.008 8.344 8.190 0.243 0.000 0.353 88 D N 0.619 121.071 120.400 0.087 0.000 2.911 88 D HA 0.039 4.870 4.640 0.059 -0.156 0.233 88 D C 0.255 176.618 176.300 0.104 0.000 1.134 88 D CA 0.505 54.553 54.000 0.079 0.000 1.011 88 D CB -2.038 38.806 40.800 0.074 0.000 1.174 88 D HN 0.155 8.593 8.370 0.113 0.000 0.440 89 K N -0.602 119.872 120.400 0.124 0.000 2.633 89 K HA -0.127 4.259 4.320 0.110 0.000 0.283 89 K C -0.030 176.645 176.600 0.124 0.000 1.081 89 K CA -0.503 55.860 56.287 0.128 0.000 0.923 89 K CB 0.711 33.310 32.500 0.165 0.000 1.110 89 K HN 0.364 8.590 8.250 0.121 0.096 0.480 90 N N -1.898 116.860 118.700 0.096 0.000 3.343 90 N HA 0.033 4.843 4.740 0.115 0.000 0.330 90 N C 1.511 177.023 175.510 0.003 0.000 1.560 90 N CA -0.978 52.114 53.050 0.071 0.000 0.752 90 N CB 1.941 40.456 38.487 0.048 0.000 1.863 90 N HN -0.016 8.659 8.380 0.082 -0.246 0.636 91 K N 0.556 120.931 120.400 -0.041 0.000 2.211 91 K HA -0.038 4.176 4.320 -0.176 0.000 0.201 91 K C 0.122 176.678 176.600 -0.074 0.000 1.052 91 K CA 2.190 58.411 56.287 -0.110 0.000 0.973 91 K CB 0.246 32.677 32.500 -0.115 0.000 0.766 91 K HN 0.308 8.553 8.250 -0.009 0.000 0.466 92 D N -0.648 119.725 120.400 -0.046 0.000 2.434 92 D HA 0.210 4.815 4.640 -0.059 0.000 0.232 92 D C -0.919 175.353 176.300 -0.047 0.000 1.166 92 D CA -0.013 53.959 54.000 -0.047 0.000 0.830 92 D CB -0.468 40.314 40.800 -0.030 0.000 0.960 92 D HN -0.180 8.173 8.370 -0.029 0.000 0.497 93 D N -0.041 120.328 120.400 -0.051 0.000 2.433 93 D HA 0.078 4.698 4.640 -0.034 0.000 0.255 93 D C -0.917 175.315 176.300 -0.112 0.000 1.226 93 D CA 0.294 54.261 54.000 -0.056 0.000 1.015 93 D CB 1.413 42.194 40.800 -0.031 0.000 1.091 93 D HN -0.543 7.703 8.370 -0.047 0.095 0.527 94 E N -0.720 119.409 120.200 -0.118 0.000 2.232 94 E HA 0.129 4.380 4.350 -0.164 0.000 0.265 94 E C -0.479 175.949 176.600 -0.287 0.000 1.001 94 E CA -0.584 55.721 56.400 -0.159 0.000 0.870 94 E CB 1.429 31.082 29.700 -0.079 0.000 1.175 94 E HN 0.132 8.445 8.360 -0.080 0.000 0.407 95 L N -0.166 120.847 121.223 -0.350 0.000 2.806 95 L HA 0.326 4.228 4.340 -0.731 0.000 0.242 95 L C -0.222 176.453 176.870 -0.324 0.000 1.068 95 L CA 0.313 54.792 54.840 -0.602 0.000 0.923 95 L CB 1.352 42.891 42.059 -0.865 0.000 1.364 95 L HN 0.264 8.333 8.230 -0.269 0.000 0.511 96 T N 0.017 114.471 114.554 -0.165 0.000 2.793 96 T HA -0.002 4.372 4.350 0.039 0.000 0.299 96 T C 0.659 175.417 174.700 0.095 0.000 1.038 96 T CA 0.328 62.423 62.100 -0.009 0.000 0.948 96 T CB 0.360 69.200 68.868 -0.046 0.000 1.231 96 T HN -0.543 7.583 8.240 -0.189 0.000 0.538 97 G N -0.597 108.259 108.800 0.093 0.000 2.361 97 G HA2 -0.249 3.747 3.960 0.060 0.000 0.294 97 G HA3 -0.249 3.747 3.960 0.061 0.000 0.294 97 G C -1.782 173.219 174.900 0.169 0.000 1.004 97 G CA 0.910 46.063 45.100 0.089 0.000 0.870 97 G HN 0.438 8.769 8.290 0.068 0.000 0.510 98 F N 0.000 119.964 119.950 0.023 0.000 2.286 98 F HA 0.000 4.535 4.527 0.014 0.000 0.279 98 F CA 0.000 58.021 58.000 0.036 0.000 1.383 98 F CB 0.000 39.049 39.000 0.082 0.000 1.145 98 F HN 0.000 8.476 8.300 0.329 0.021 0.574