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 1n9j_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIPGGLSEAK PATPEIQEIV DKVKPQLEEK TNETYGKLEA VQYKTQVVAG DATA SEQUENCE TNYYIKVRAG DNKYMHLKVF 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 4.475 4.480 -0.008 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 I N 4.219 124.784 120.570 -0.007 0.000 2.385 2 I HA 0.283 4.449 4.170 -0.006 0.000 0.294 2 I C -1.753 174.360 176.117 -0.006 0.000 0.988 2 I CA -1.862 59.433 61.300 -0.007 0.000 1.265 2 I CB 0.833 38.828 38.000 -0.008 0.000 1.388 2 I HN -0.363 7.842 8.210 -0.008 0.000 0.480 3 P HA 0.092 4.510 4.420 -0.002 0.000 0.272 3 P C -0.660 176.636 177.300 -0.006 0.000 1.230 3 P CA -0.542 62.556 63.100 -0.004 0.000 0.788 3 P CB 0.659 32.357 31.700 -0.003 0.000 0.949 4 G N -1.035 107.763 108.800 -0.004 0.000 2.744 4 G HA2 -0.146 3.808 3.960 -0.009 0.000 0.257 4 G HA3 -0.146 3.811 3.960 -0.004 0.000 0.257 4 G C -1.055 173.839 174.900 -0.010 0.000 1.244 4 G CA -0.212 44.883 45.100 -0.007 0.000 0.916 4 G HN 0.088 8.377 8.290 -0.002 0.000 0.564 5 G N -2.220 106.571 108.800 -0.015 0.000 2.316 5 G HA2 -0.224 3.725 3.960 -0.017 0.000 0.468 5 G HA3 -0.224 3.725 3.960 -0.018 0.000 0.468 5 G C -1.312 173.570 174.900 -0.030 0.000 1.523 5 G CA -0.857 44.231 45.100 -0.019 0.000 0.972 5 G HN 0.004 8.285 8.290 -0.015 0.000 0.667 6 L N 1.015 122.217 121.223 -0.036 0.000 2.461 6 L HA 0.005 4.457 4.340 -0.061 -0.148 0.272 6 L C 0.669 177.501 176.870 -0.062 0.000 1.197 6 L CA 0.110 54.917 54.840 -0.055 0.000 0.836 6 L CB 0.670 42.695 42.059 -0.056 0.000 1.105 6 L HN 0.129 8.341 8.230 -0.029 0.000 0.477 7 S N 2.183 117.830 115.700 -0.089 0.000 2.632 7 S HA -0.082 4.352 4.470 -0.060 0.000 0.254 7 S C -0.143 174.407 174.600 -0.083 0.000 1.291 7 S CA 0.008 58.155 58.200 -0.088 0.000 0.974 7 S CB 0.872 64.001 63.200 -0.118 0.000 1.016 7 S HN -0.036 8.086 8.310 -0.111 0.121 0.579 8 E N 0.403 120.566 120.200 -0.062 0.000 2.413 8 E HA -0.205 4.131 4.350 -0.023 0.000 0.263 8 E C -1.080 175.500 176.600 -0.034 0.000 1.015 8 E CA 0.817 57.198 56.400 -0.031 0.000 0.916 8 E CB 0.687 30.385 29.700 -0.003 0.000 0.947 8 E HN 0.197 8.524 8.360 -0.056 0.000 0.440 9 A N 5.215 128.037 122.820 0.003 0.000 2.376 9 A HA 0.254 4.870 4.320 0.034 -0.276 0.298 9 A C -0.261 177.386 177.584 0.106 0.000 1.271 9 A CA -0.590 51.475 52.037 0.047 0.000 0.926 9 A CB 0.392 19.412 19.000 0.034 0.000 1.141 9 A HN 0.260 8.412 8.150 0.003 0.000 0.539 10 K N 6.066 126.601 120.400 0.225 0.000 2.248 10 K HA 0.399 4.787 4.320 0.114 0.000 0.281 10 K C -0.592 176.078 176.600 0.117 0.000 1.054 10 K CA -3.509 52.889 56.287 0.184 0.000 0.903 10 K CB 0.805 33.447 32.500 0.238 0.000 1.077 10 K HN -0.237 8.226 8.250 0.355 0.000 0.474 11 P HA -0.098 4.345 4.420 0.037 0.000 0.244 11 P C -1.727 175.570 177.300 -0.006 0.000 1.211 11 P CA 0.304 63.420 63.100 0.026 0.000 0.760 11 P CB -0.313 31.397 31.700 0.017 0.000 0.961 12 A N -4.501 118.294 122.820 -0.040 0.000 1.717 12 A HA -0.044 4.334 4.320 -0.112 -0.126 0.235 12 A C -1.238 176.279 177.584 -0.112 0.000 2.562 12 A CA -0.228 51.760 52.037 -0.082 0.000 2.110 12 A CB -0.745 18.224 19.000 -0.052 0.000 0.351 12 A HN -0.720 7.295 8.150 -0.035 0.114 0.960 13 T N 0.790 115.223 114.554 -0.202 0.000 2.856 13 T HA 0.184 4.467 4.350 -0.112 0.000 0.306 13 T C 0.301 174.903 174.700 -0.163 0.000 1.062 13 T CA -1.646 60.338 62.100 -0.194 0.000 1.083 13 T CB 0.243 68.950 68.868 -0.269 0.000 0.984 13 T HN -0.124 7.938 8.240 -0.296 0.000 0.542 14 P HA -0.198 4.178 4.420 -0.074 0.000 0.216 14 P C 1.804 179.046 177.300 -0.097 0.000 1.150 14 P CA 2.706 65.757 63.100 -0.083 0.000 0.837 14 P CB 0.012 31.681 31.700 -0.053 0.000 0.786 15 E N -1.182 118.946 120.200 -0.120 0.000 2.058 15 E HA -0.333 3.973 4.350 -0.074 0.000 0.194 15 E C 2.406 178.897 176.600 -0.182 0.000 0.997 15 E CA 2.952 59.277 56.400 -0.126 0.000 0.801 15 E CB -0.503 29.136 29.700 -0.102 0.000 0.746 15 E HN -0.527 7.761 8.360 -0.119 0.000 0.450 16 I N -0.229 120.139 120.570 -0.337 0.000 2.113 16 I HA -0.579 3.425 4.170 -0.277 0.000 0.242 16 I C 2.063 178.094 176.117 -0.143 0.000 1.064 16 I CA 3.676 64.793 61.300 -0.304 0.000 1.320 16 I CB -0.461 37.299 38.000 -0.400 0.000 1.028 16 I HN -0.544 7.339 8.210 -0.403 0.085 0.406 17 Q N -1.361 118.367 119.800 -0.119 0.000 2.084 17 Q HA -0.346 3.957 4.340 -0.061 0.000 0.202 17 Q C 2.589 178.559 176.000 -0.049 0.000 0.978 17 Q CA 2.963 58.724 55.803 -0.070 0.000 0.844 17 Q CB -0.658 28.044 28.738 -0.059 0.000 0.898 17 Q HN -0.374 7.808 8.270 -0.147 0.000 0.426 18 E N 0.188 120.357 120.200 -0.051 0.000 2.110 18 E HA -0.283 4.053 4.350 -0.023 0.000 0.193 18 E C 2.646 179.233 176.600 -0.022 0.000 0.988 18 E CA 2.999 59.380 56.400 -0.032 0.000 0.804 18 E CB -0.151 29.530 29.700 -0.031 0.000 0.745 18 E HN -0.583 7.736 8.360 -0.068 0.000 0.458 19 I N -0.085 120.468 120.570 -0.029 0.000 2.113 19 I HA -0.498 3.672 4.170 0.000 0.000 0.238 19 I C 1.975 178.088 176.117 -0.007 0.000 1.070 19 I CA 4.080 65.374 61.300 -0.010 0.000 1.332 19 I CB -0.041 37.959 38.000 0.000 0.000 1.044 19 I HN -0.034 8.055 8.210 -0.052 0.090 0.402 20 V N -0.463 119.440 119.914 -0.018 0.000 2.324 20 V HA -0.615 3.498 4.120 -0.013 0.000 0.250 20 V C 1.393 177.484 176.094 -0.004 0.000 1.060 20 V CA 4.470 66.761 62.300 -0.016 0.000 1.042 20 V CB -0.012 31.794 31.823 -0.027 0.000 0.650 20 V HN -0.252 7.918 8.190 -0.032 0.000 0.450 21 D N -0.772 119.625 120.400 -0.005 0.000 2.092 21 D HA -0.267 4.379 4.640 0.009 0.000 0.193 21 D C 2.351 178.658 176.300 0.011 0.000 0.994 21 D CA 3.037 57.039 54.000 0.004 0.000 0.828 21 D CB -0.071 40.727 40.800 -0.003 0.000 0.963 21 D HN -0.255 8.106 8.370 -0.015 0.000 0.450 22 K N -1.986 118.419 120.400 0.008 0.000 2.147 22 K HA -0.212 4.117 4.320 0.014 0.000 0.205 22 K C 2.117 178.729 176.600 0.020 0.000 1.049 22 K CA 2.738 59.032 56.287 0.013 0.000 0.936 22 K CB 0.374 32.879 32.500 0.010 0.000 0.722 22 K HN -0.419 7.832 8.250 0.002 0.000 0.446 23 V N -2.035 117.891 119.914 0.019 0.000 3.506 23 V HA -0.084 4.053 4.120 0.029 0.000 0.263 23 V C 0.875 176.994 176.094 0.043 0.000 1.203 23 V CA 0.231 62.546 62.300 0.026 0.000 1.133 23 V CB -0.845 30.987 31.823 0.015 0.000 0.802 23 V HN -0.233 7.832 8.190 0.012 0.133 0.459 24 K N 1.604 122.033 120.400 0.048 0.000 2.015 24 K HA -0.246 4.142 4.320 0.113 0.000 0.216 24 K C -0.877 175.793 176.600 0.117 0.000 1.052 24 K CA 5.741 62.084 56.287 0.092 0.000 0.937 24 K CB -1.943 30.601 32.500 0.073 0.000 0.719 24 K HN -0.017 8.147 8.250 0.033 0.105 0.446 25 P HA -0.134 4.317 4.420 0.052 0.000 0.216 25 P C 1.641 178.977 177.300 0.060 0.000 1.153 25 P CA 2.685 65.818 63.100 0.056 0.000 0.848 25 P CB -0.583 31.138 31.700 0.034 0.000 0.787 26 Q N -1.363 118.472 119.800 0.059 0.000 2.119 26 Q HA -0.254 4.112 4.340 0.044 0.000 0.201 26 Q C 2.927 178.975 176.000 0.080 0.000 0.972 26 Q CA 2.921 58.757 55.803 0.055 0.000 0.847 26 Q CB -0.670 28.092 28.738 0.040 0.000 0.903 26 Q HN -0.125 8.178 8.270 0.055 0.000 0.433 27 L N 0.130 121.423 121.223 0.115 0.000 2.012 27 L HA -0.401 4.016 4.340 0.128 0.000 0.210 27 L C 2.082 179.130 176.870 0.297 0.000 1.073 27 L CA 3.297 58.250 54.840 0.189 0.000 0.748 27 L CB 0.037 42.186 42.059 0.150 0.000 0.891 27 L HN 0.496 8.791 8.230 0.108 0.000 0.431 28 E N -1.565 118.791 120.200 0.259 0.000 2.106 28 E HA -0.315 4.086 4.350 -0.123 -0.125 0.192 28 E C 2.982 179.576 176.600 -0.009 0.000 0.984 28 E CA 2.786 59.195 56.400 0.015 0.000 0.806 28 E CB -0.173 29.476 29.700 -0.085 0.000 0.750 28 E HN -0.561 7.947 8.360 0.246 0.000 0.458 29 E N -1.325 118.889 120.200 0.024 0.000 2.077 29 E HA -0.263 4.085 4.350 -0.003 0.000 0.193 29 E C 1.752 178.367 176.600 0.024 0.000 0.989 29 E CA 2.535 58.944 56.400 0.015 0.000 0.800 29 E CB -0.070 29.641 29.700 0.019 0.000 0.746 29 E HN -0.322 8.065 8.360 0.045 0.000 0.452 30 K N -2.538 117.890 120.400 0.046 0.000 2.062 30 K HA -0.041 4.298 4.320 0.032 0.000 0.205 30 K C 1.859 178.490 176.600 0.050 0.000 1.051 30 K CA 1.643 57.957 56.287 0.046 0.000 0.941 30 K CB 0.200 32.730 32.500 0.051 0.000 0.719 30 K HN -0.408 7.879 8.250 0.061 0.000 0.440 31 T N -1.813 112.787 114.554 0.078 0.000 3.113 31 T HA -0.050 4.339 4.350 0.064 0.000 0.256 31 T C -0.382 174.331 174.700 0.022 0.000 1.131 31 T CA 0.772 62.918 62.100 0.077 0.000 1.074 31 T CB 0.303 69.278 68.868 0.179 0.000 0.944 31 T HN -0.236 8.063 8.240 0.099 0.000 0.516 32 N N -0.269 118.427 118.700 -0.007 0.000 2.681 32 N HA -0.393 4.383 4.740 -0.044 -0.063 0.250 32 N C -1.604 173.848 175.510 -0.096 0.000 1.133 32 N CA 1.455 54.480 53.050 -0.042 0.000 0.732 32 N CB -0.919 37.555 38.487 -0.022 0.000 1.107 32 N HN -0.411 7.806 8.380 0.007 0.167 0.559 33 E N -2.552 117.541 120.200 -0.180 0.000 2.227 33 E HA 0.198 4.425 4.350 -0.205 0.000 0.268 33 E C -1.594 174.632 176.600 -0.625 0.000 0.907 33 E CA -1.728 54.482 56.400 -0.317 0.000 0.786 33 E CB 2.956 32.515 29.700 -0.235 0.000 1.191 33 E HN -0.666 7.563 8.360 -0.151 0.040 0.411 34 T N 4.466 118.723 114.554 -0.495 0.000 2.767 34 T HA 0.199 4.263 4.350 -0.476 0.000 0.284 34 T C -0.706 173.721 174.700 -0.456 0.000 0.973 34 T CA -0.304 61.534 62.100 -0.437 0.000 0.996 34 T CB 0.382 69.136 68.868 -0.190 0.000 0.927 34 T HN 0.077 8.118 8.240 -0.332 0.000 0.456 35 Y N 5.408 125.709 120.300 0.002 0.000 2.420 35 Y HA 0.113 4.664 4.550 0.002 0.000 0.334 35 Y C 0.554 176.454 175.900 0.001 0.000 1.094 35 Y CA -0.789 57.312 58.100 0.002 0.000 1.126 35 Y CB 1.120 39.581 38.460 0.002 0.000 1.217 35 Y HN 0.050 8.095 8.280 -0.393 0.000 0.462 36 G N 2.117 111.004 108.800 0.146 0.000 2.713 36 G HA2 -0.226 3.765 3.960 0.052 0.000 0.170 36 G HA3 -0.226 3.773 3.960 0.065 0.000 0.170 36 G C -0.728 174.216 174.900 0.074 0.000 1.724 36 G CA 0.017 45.164 45.100 0.078 0.000 0.892 36 G HN 0.097 8.492 8.290 0.176 0.000 0.376 37 K N 1.525 121.957 120.400 0.054 0.000 2.213 37 K HA 0.091 4.436 4.320 0.042 0.000 0.270 37 K C -0.795 175.825 176.600 0.034 0.000 1.002 37 K CA -0.283 56.028 56.287 0.039 0.000 0.868 37 K CB 0.181 32.695 32.500 0.023 0.000 1.093 37 K HN -0.003 8.276 8.250 0.048 0.000 0.454 38 L N 5.801 127.042 121.223 0.029 0.000 2.265 38 L HA 0.194 4.531 4.340 -0.005 0.000 0.289 38 L C -0.582 176.286 176.870 -0.004 0.000 1.033 38 L CA -0.722 54.121 54.840 0.005 0.000 0.814 38 L CB 0.359 42.416 42.059 -0.002 0.000 1.203 38 L HN 0.319 8.571 8.230 0.037 0.000 0.423 39 E N 3.429 123.622 120.200 -0.011 0.000 2.207 39 E HA 0.091 4.431 4.350 -0.017 0.000 0.270 39 E C -1.188 175.396 176.600 -0.026 0.000 0.927 39 E CA -1.250 55.141 56.400 -0.017 0.000 0.799 39 E CB 2.976 32.669 29.700 -0.012 0.000 1.172 39 E HN 0.171 8.524 8.360 -0.012 0.000 0.404 40 A N 4.481 127.279 122.820 -0.036 0.000 2.531 40 A HA -0.212 4.078 4.320 -0.050 0.000 0.236 40 A C -1.312 176.250 177.584 -0.038 0.000 1.062 40 A CA 1.153 53.160 52.037 -0.050 0.000 0.760 40 A CB 0.210 19.164 19.000 -0.078 0.000 0.995 40 A HN 0.346 8.475 8.150 -0.035 0.000 0.501 41 V N 0.846 120.742 119.914 -0.031 0.000 4.306 41 V HA 0.272 4.571 4.120 -0.014 -0.187 0.303 41 V C -0.407 175.691 176.094 0.006 0.000 1.454 41 V CA -1.260 61.033 62.300 -0.012 0.000 0.910 41 V CB 2.493 34.313 31.823 -0.005 0.000 1.241 41 V HN -0.178 7.989 8.190 -0.037 0.000 0.466 42 Q N 0.364 120.187 119.800 0.038 0.000 2.294 42 Q HA 0.290 4.873 4.340 0.095 -0.187 0.257 42 Q C -1.147 174.951 176.000 0.163 0.000 0.955 42 Q CA -0.649 55.208 55.803 0.089 0.000 0.936 42 Q CB 0.681 29.460 28.738 0.068 0.000 1.188 42 Q HN -0.079 8.207 8.270 0.026 0.000 0.420 43 Y N 4.179 124.474 120.300 -0.009 0.000 2.496 43 Y HA 0.355 4.898 4.550 -0.011 0.000 0.331 43 Y C -2.034 173.862 175.900 -0.007 0.000 1.140 43 Y CA -3.186 54.909 58.100 -0.009 0.000 1.166 43 Y CB 2.123 40.578 38.460 -0.009 0.000 1.249 43 Y HN 0.157 8.697 8.280 0.435 0.000 0.479 44 K N 1.629 121.936 120.400 -0.155 0.000 2.385 44 K HA 0.403 4.653 4.320 -0.379 -0.157 0.248 44 K C -0.813 175.555 176.600 -0.386 0.000 0.955 44 K CA -1.656 54.452 56.287 -0.298 0.000 0.816 44 K CB 3.665 36.093 32.500 -0.121 0.000 1.250 44 K HN -0.050 8.175 8.250 -0.042 0.000 0.434 45 T N 2.172 116.505 114.554 -0.369 0.000 2.927 45 T HA 0.113 4.312 4.350 -0.252 0.000 0.281 45 T C -0.776 173.842 174.700 -0.136 0.000 0.998 45 T CA -0.691 61.254 62.100 -0.258 0.000 1.019 45 T CB 1.099 69.825 68.868 -0.237 0.000 1.061 45 T HN 0.162 8.217 8.240 -0.308 0.000 0.518 46 Q N 0.406 120.152 119.800 -0.090 0.000 2.331 46 Q HA 0.201 4.510 4.340 -0.053 0.000 0.272 46 Q C -1.468 174.509 176.000 -0.038 0.000 1.062 46 Q CA -0.772 54.999 55.803 -0.054 0.000 0.806 46 Q CB 2.645 31.360 28.738 -0.039 0.000 1.312 46 Q HN 0.207 8.422 8.270 -0.090 0.000 0.431 47 V N 3.210 123.107 119.914 -0.028 0.000 2.347 47 V HA 0.122 4.232 4.120 -0.016 0.000 0.280 47 V C -0.771 175.319 176.094 -0.006 0.000 1.021 47 V CA -0.973 61.317 62.300 -0.017 0.000 0.847 47 V CB 0.367 32.180 31.823 -0.017 0.000 0.990 47 V HN 0.180 8.352 8.190 -0.029 0.000 0.444 48 V N 7.868 127.782 119.914 0.000 0.000 2.834 48 V HA 0.117 4.243 4.120 0.010 0.000 0.301 48 V C -0.904 175.201 176.094 0.017 0.000 1.066 48 V CA -0.382 61.925 62.300 0.011 0.000 1.052 48 V CB 1.121 32.953 31.823 0.015 0.000 1.021 48 V HN 0.192 8.381 8.190 -0.001 0.000 0.480 49 A N 5.843 128.679 122.820 0.027 0.000 2.386 49 A HA 0.342 4.682 4.320 0.033 0.000 0.311 49 A C -1.070 176.552 177.584 0.063 0.000 1.068 49 A CA -0.415 51.645 52.037 0.038 0.000 0.743 49 A CB 1.727 20.745 19.000 0.031 0.000 1.258 49 A HN -0.022 8.144 8.150 0.027 0.000 0.429 50 G N 0.127 108.979 108.800 0.087 0.000 2.481 50 G HA2 0.393 4.445 3.960 0.153 0.000 0.315 50 G HA3 0.393 4.471 3.960 0.198 0.000 0.315 50 G C -0.967 174.038 174.900 0.176 0.000 1.231 50 G CA -0.121 45.074 45.100 0.158 0.000 0.968 50 G HN -0.099 8.231 8.290 0.067 0.000 0.482 51 T N 4.150 118.856 114.554 0.253 0.000 2.833 51 T HA 0.156 4.562 4.350 0.094 0.000 0.297 51 T C -1.160 173.768 174.700 0.379 0.000 1.015 51 T CA -0.763 61.465 62.100 0.214 0.000 0.963 51 T CB 0.884 69.885 68.868 0.222 0.000 0.955 51 T HN 0.178 8.578 8.240 0.267 0.000 0.449 52 N N 5.466 124.299 118.700 0.223 0.000 2.495 52 N HA 0.004 5.062 4.740 0.529 0.000 0.280 52 N C -1.757 173.604 175.510 -0.248 0.000 1.168 52 N CA -0.595 52.559 53.050 0.173 0.000 0.978 52 N CB 1.590 40.047 38.487 -0.050 0.000 1.191 52 N HN 0.244 8.657 8.380 0.056 0.000 0.497 53 Y N -0.330 119.823 120.300 -0.245 0.000 2.499 53 Y HA 0.206 4.707 4.550 -0.081 0.000 0.347 53 Y C -1.133 174.494 175.900 -0.456 0.000 0.987 53 Y CA -1.132 56.842 58.100 -0.209 0.000 1.044 53 Y CB 4.239 42.655 38.460 -0.073 0.000 1.245 53 Y HN -0.298 7.995 8.280 0.021 0.000 0.461 54 Y N 0.256 120.569 120.300 0.022 0.000 2.326 54 Y HA 0.127 4.637 4.550 -0.066 0.000 0.329 54 Y C -1.595 174.334 175.900 0.048 0.000 0.973 54 Y CA -0.694 57.394 58.100 -0.021 0.000 1.162 54 Y CB 1.656 40.073 38.460 -0.072 0.000 1.147 54 Y HN 0.122 8.474 8.280 0.120 0.000 0.456 55 I N 3.814 124.503 120.570 0.198 0.000 2.646 55 I HA 0.169 4.434 4.170 0.158 0.000 0.299 55 I C -1.936 174.307 176.117 0.209 0.000 1.036 55 I CA -1.523 59.885 61.300 0.180 0.000 1.074 55 I CB 4.258 42.351 38.000 0.154 0.000 1.258 55 I HN 0.159 8.431 8.210 0.175 0.043 0.430 56 K N 5.223 125.710 120.400 0.146 0.000 2.207 56 K HA 0.160 4.647 4.320 0.277 0.000 0.255 56 K C -1.567 175.115 176.600 0.137 0.000 0.941 56 K CA -0.978 55.411 56.287 0.170 0.000 0.825 56 K CB 2.294 34.847 32.500 0.088 0.000 1.119 56 K HN 0.133 8.453 8.250 0.117 0.000 0.430 57 V N 4.316 124.316 119.914 0.144 0.000 2.739 57 V HA 0.284 4.430 4.120 0.042 0.000 0.293 57 V C -2.298 173.812 176.094 0.027 0.000 1.199 57 V CA -1.081 61.261 62.300 0.069 0.000 0.931 57 V CB 3.197 35.058 31.823 0.063 0.000 1.052 57 V HN 0.792 9.105 8.190 0.204 0.000 0.441 58 R N 6.637 127.072 120.500 -0.108 0.000 2.325 58 R HA 0.059 4.410 4.340 -0.153 -0.102 0.323 58 R C -1.223 174.971 176.300 -0.177 0.000 1.177 58 R CA -0.557 55.371 56.100 -0.286 0.000 1.018 58 R CB -1.151 28.572 30.300 -0.962 0.000 1.070 58 R HN 0.472 8.676 8.270 -0.111 0.000 0.495 59 A N 6.327 129.104 122.820 -0.072 0.000 2.664 59 A HA 0.298 4.583 4.320 -0.059 0.000 0.338 59 A C -1.601 175.977 177.584 -0.010 0.000 1.280 59 A CA -0.455 51.558 52.037 -0.040 0.000 0.809 59 A CB 0.777 19.772 19.000 -0.008 0.000 1.114 59 A HN -0.040 8.182 8.150 -0.026 -0.088 0.479 60 G N 0.608 109.393 108.800 -0.025 0.000 2.658 60 G HA2 0.347 4.322 3.960 0.026 0.000 0.292 60 G HA3 0.347 4.407 3.960 0.039 -0.077 0.292 60 G C -1.123 173.779 174.900 0.003 0.000 1.320 60 G CA -0.916 44.193 45.100 0.013 0.000 0.933 60 G HN -0.465 7.780 8.290 -0.075 0.000 0.476 61 D N -1.476 118.934 120.400 0.017 0.000 2.087 61 D HA -0.198 4.446 4.640 0.006 0.000 0.192 61 D C 0.491 176.806 176.300 0.025 0.000 0.993 61 D CA 2.253 56.263 54.000 0.016 0.000 0.828 61 D CB 0.592 41.403 40.800 0.018 0.000 0.968 61 D HN -0.111 8.273 8.370 0.024 0.000 0.448 62 N N -2.780 115.948 118.700 0.046 0.000 2.235 62 N HA -0.006 4.775 4.740 0.068 0.000 0.231 62 N C -1.745 173.849 175.510 0.141 0.000 1.177 62 N CA 0.217 53.313 53.050 0.076 0.000 0.874 62 N CB -0.012 38.516 38.487 0.068 0.000 1.097 62 N HN 0.022 8.431 8.380 0.048 0.000 0.518 63 K N -2.989 117.489 120.400 0.130 0.000 2.346 63 K HA 0.148 4.662 4.320 0.322 0.000 0.238 63 K C -1.934 174.796 176.600 0.218 0.000 1.039 63 K CA -1.322 55.098 56.287 0.222 0.000 0.861 63 K CB 3.007 35.590 32.500 0.138 0.000 1.278 63 K HN -0.836 7.424 8.250 0.072 0.033 0.460 64 Y N -2.275 118.059 120.300 0.057 0.000 2.391 64 Y HA 0.203 4.794 4.550 0.069 0.000 0.341 64 Y C -1.158 174.801 175.900 0.099 0.000 0.965 64 Y CA -0.914 57.231 58.100 0.075 0.000 1.067 64 Y CB 2.684 41.190 38.460 0.077 0.000 1.199 64 Y HN -0.323 8.085 8.280 0.374 0.097 0.450 65 M N 2.439 122.155 119.600 0.193 0.000 2.508 65 M HA 0.494 5.214 4.480 0.191 -0.125 0.327 65 M C -2.365 174.105 176.300 0.282 0.000 1.160 65 M CA -1.407 54.011 55.300 0.197 0.000 0.980 65 M CB 4.038 36.720 32.600 0.137 0.000 1.693 65 M HN 0.036 8.305 8.290 0.136 0.102 0.452 66 H N 4.044 123.234 119.070 0.199 0.000 3.013 66 H HA 0.332 5.053 4.556 0.187 -0.054 0.326 66 H C -2.502 173.000 175.328 0.290 0.000 0.973 66 H CA -1.407 54.774 56.048 0.222 0.000 1.369 66 H CB 2.102 31.995 29.762 0.219 0.000 1.598 66 H HN 0.115 8.416 8.280 0.215 0.108 0.518 67 L N -0.991 120.464 121.223 0.387 0.000 2.381 67 L HA 0.655 5.230 4.340 0.392 0.000 0.268 67 L C -1.662 175.309 176.870 0.169 0.000 0.997 67 L CA -2.151 52.876 54.840 0.312 0.000 0.818 67 L CB 3.862 46.094 42.059 0.289 0.000 1.310 67 L HN -0.061 8.368 8.230 0.332 0.000 0.416 68 K N 0.556 120.933 120.400 -0.039 0.000 2.174 68 K HA 0.360 4.756 4.320 -0.077 -0.122 0.275 68 K C -1.080 175.485 176.600 -0.059 0.000 1.015 68 K CA -0.538 55.646 56.287 -0.172 0.000 0.933 68 K CB 1.002 33.164 32.500 -0.563 0.000 1.025 68 K HN 0.279 8.479 8.250 -0.084 0.000 0.463 69 V N 2.494 122.406 119.914 -0.002 0.000 2.483 69 V HA 0.231 4.480 4.120 0.047 -0.101 0.297 69 V C -1.244 174.920 176.094 0.117 0.000 1.027 69 V CA -0.624 61.701 62.300 0.041 0.000 0.855 69 V CB 2.729 34.550 31.823 -0.003 0.000 0.995 69 V HN -0.092 8.005 8.190 0.016 0.103 0.424 70 F N 10.296 130.226 119.950 -0.032 0.000 2.427 70 F HA 0.182 4.730 4.527 0.035 0.000 0.352 70 F C -2.146 173.654 175.800 -0.000 0.000 1.100 70 F CA -1.774 56.224 58.000 -0.003 0.000 1.191 70 F CB 2.047 41.030 39.000 -0.028 0.000 1.128 70 F HN 0.487 8.886 8.300 0.164 0.000 0.533 71 K N 5.248 125.295 120.400 -0.589 0.000 2.318 71 K HA 0.694 4.883 4.320 -0.590 -0.223 0.249 71 K C -1.003 175.085 176.600 -0.855 0.000 0.942 71 K CA -1.949 53.959 56.287 -0.632 0.000 0.808 71 K CB 3.241 35.540 32.500 -0.336 0.000 1.189 71 K HN -0.448 7.673 8.250 -0.215 0.000 0.428 72 S N 0.939 116.284 115.700 -0.592 0.000 2.310 72 S HA 0.110 4.414 4.470 -0.276 0.000 0.176 72 S C 0.133 174.649 174.600 -0.140 0.000 1.002 72 S CA 1.959 59.969 58.200 -0.316 0.000 1.105 72 S CB 0.637 63.711 63.200 -0.210 0.000 0.852 72 S HN 0.068 8.100 8.310 -0.464 0.000 0.475 73 L N 0.193 121.351 121.223 -0.109 0.000 2.312 73 L HA 0.310 4.629 4.340 -0.035 0.000 0.281 73 L C -1.943 174.885 176.870 -0.069 0.000 1.070 73 L CA -2.003 52.800 54.840 -0.061 0.000 0.805 73 L CB -0.104 41.929 42.059 -0.044 0.000 1.174 73 L HN -0.598 7.732 8.230 -0.125 -0.175 0.434 74 P HA -0.028 4.349 4.420 -0.072 0.000 0.274 74 P C 0.536 177.809 177.300 -0.044 0.000 1.246 74 P CA -0.089 62.984 63.100 -0.046 0.000 0.795 74 P CB 0.520 32.212 31.700 -0.015 0.000 1.006 75 G N -0.961 107.810 108.800 -0.048 0.000 2.148 75 G HA2 -0.344 3.592 3.960 -0.040 0.000 0.254 75 G HA3 -0.344 3.597 3.960 -0.033 0.000 0.254 75 G C -0.990 173.880 174.900 -0.049 0.000 0.981 75 G CA 0.076 45.151 45.100 -0.043 0.000 0.670 75 G HN 0.308 8.563 8.290 -0.059 0.000 0.528 76 Q N -0.065 119.696 119.800 -0.065 0.000 2.320 76 Q HA 0.148 4.455 4.340 -0.055 0.000 0.268 76 Q C -1.021 174.929 176.000 -0.083 0.000 1.023 76 Q CA -1.261 54.502 55.803 -0.067 0.000 0.744 76 Q CB 1.925 30.622 28.738 -0.068 0.000 1.246 76 Q HN -0.263 7.904 8.270 -0.076 0.057 0.462 77 N N 5.324 123.982 118.700 -0.071 0.000 2.120 77 N HA -0.338 4.348 4.740 -0.090 0.000 0.188 77 N C 2.164 177.626 175.510 -0.079 0.000 1.024 77 N CA 3.170 56.174 53.050 -0.076 0.000 0.852 77 N CB 0.105 38.556 38.487 -0.059 0.000 1.003 77 N HN 0.635 8.980 8.380 -0.059 0.000 0.424 78 E N -1.050 119.109 120.200 -0.068 0.000 2.268 78 E HA -0.263 4.049 4.350 -0.062 0.000 0.195 78 E C 0.173 176.723 176.600 -0.084 0.000 0.995 78 E CA 1.722 58.082 56.400 -0.066 0.000 0.836 78 E CB -0.200 29.470 29.700 -0.050 0.000 0.763 78 E HN -0.069 8.255 8.360 -0.059 0.000 0.491 79 D N -4.107 116.231 120.400 -0.104 0.000 2.263 79 D HA -0.092 4.466 4.640 -0.136 0.000 0.208 79 D C -0.181 176.006 176.300 -0.189 0.000 0.971 79 D CA 1.521 55.435 54.000 -0.144 0.000 0.867 79 D CB -0.048 40.662 40.800 -0.150 0.000 0.929 79 D HN 0.071 8.253 8.370 -0.095 0.131 0.492 80 L N -0.991 120.130 121.223 -0.169 0.000 2.325 80 L HA -0.093 4.105 4.340 -0.237 0.000 0.284 80 L C -0.526 176.269 176.870 -0.125 0.000 1.089 80 L CA 0.314 55.044 54.840 -0.183 0.000 0.836 80 L CB -0.456 41.494 42.059 -0.181 0.000 1.184 80 L HN -0.830 7.276 8.230 -0.143 0.038 0.444 81 V N 5.998 125.843 119.914 -0.114 0.000 2.444 81 V HA 0.183 4.280 4.120 -0.039 0.000 0.294 81 V C -1.600 174.496 176.094 0.004 0.000 1.022 81 V CA -2.392 59.881 62.300 -0.046 0.000 0.850 81 V CB 3.059 34.865 31.823 -0.029 0.000 0.992 81 V HN 0.623 8.717 8.190 -0.161 0.000 0.426 82 L N 8.637 129.873 121.223 0.020 0.000 2.456 82 L HA 0.120 4.499 4.340 0.066 0.000 0.277 82 L C 0.234 177.166 176.870 0.104 0.000 1.124 82 L CA 0.390 55.268 54.840 0.064 0.000 0.880 82 L CB -0.033 42.059 42.059 0.056 0.000 1.192 82 L HN 0.545 8.778 8.230 0.005 0.000 0.463 83 T N 4.806 119.435 114.554 0.126 0.000 3.015 83 T HA 0.181 4.619 4.350 0.147 0.000 0.250 83 T C -0.091 174.723 174.700 0.189 0.000 1.057 83 T CA -0.327 61.859 62.100 0.144 0.000 1.066 83 T CB 0.623 69.571 68.868 0.133 0.000 0.959 83 T HN 0.129 8.431 8.240 0.104 0.000 0.488 84 G N 0.593 109.520 108.800 0.211 0.000 2.746 84 G HA2 0.227 4.413 3.960 0.376 0.000 0.297 84 G HA3 0.227 4.336 3.960 0.248 0.000 0.297 84 G C -3.086 172.072 174.900 0.429 0.000 1.426 84 G CA 0.380 45.685 45.100 0.342 0.000 0.989 84 G HN -0.766 7.609 8.290 0.142 0.000 0.520 85 Y N -4.469 116.124 120.300 0.488 0.000 2.597 85 Y HA 0.443 5.215 4.550 0.369 0.000 0.340 85 Y C -2.482 173.515 175.900 0.162 0.000 1.097 85 Y CA -2.470 55.825 58.100 0.326 0.000 1.037 85 Y CB 2.654 41.200 38.460 0.143 0.000 1.305 85 Y HN -0.073 8.199 8.280 -0.013 0.000 0.463 86 Q N 0.151 119.957 119.800 0.011 0.000 2.433 86 Q HA 0.325 4.436 4.340 -0.381 0.000 0.279 86 Q C -1.638 174.379 176.000 0.029 0.000 1.105 86 Q CA -2.095 53.565 55.803 -0.238 0.000 0.815 86 Q CB 3.679 32.012 28.738 -0.675 0.000 1.403 86 Q HN -0.228 8.109 8.270 0.235 0.074 0.435 87 V N 0.608 120.524 119.914 0.005 0.000 3.553 87 V HA 0.190 4.391 4.120 0.135 0.000 0.287 87 V C 0.906 177.059 176.094 0.098 0.000 1.111 87 V CA -1.605 60.746 62.300 0.084 0.000 0.950 87 V CB 0.951 32.814 31.823 0.067 0.000 1.243 87 V HN -0.086 8.045 8.190 -0.098 0.000 0.443 88 D N -0.962 119.499 120.400 0.102 0.000 2.635 88 D HA -0.345 4.442 4.640 0.146 -0.060 0.207 88 D C 0.270 176.650 176.300 0.134 0.000 1.026 88 D CA 2.336 56.407 54.000 0.119 0.000 1.000 88 D CB -1.068 39.783 40.800 0.085 0.000 0.846 88 D HN 0.259 8.683 8.370 0.090 0.000 0.476 89 K N -0.651 119.815 120.400 0.110 0.000 2.414 89 K HA -0.154 4.204 4.320 0.063 0.000 0.272 89 K C -0.302 176.390 176.600 0.152 0.000 0.993 89 K CA 0.281 56.630 56.287 0.102 0.000 0.964 89 K CB 0.638 33.188 32.500 0.083 0.000 0.925 89 K HN -0.363 7.802 8.250 0.095 0.142 0.487 90 N N 2.386 121.105 118.700 0.032 0.000 2.322 90 N HA -0.097 4.498 4.740 -0.241 0.000 0.270 90 N C 1.190 176.688 175.510 -0.021 0.000 1.286 90 N CA 0.247 53.210 53.050 -0.144 0.000 0.948 90 N CB 0.547 38.845 38.487 -0.315 0.000 1.164 90 N HN 0.001 8.385 8.380 0.007 0.000 0.551 91 K N 0.074 120.409 120.400 -0.108 0.000 2.362 91 K HA -0.372 3.965 4.320 0.029 0.000 0.202 91 K C 1.412 177.990 176.600 -0.036 0.000 1.045 91 K CA 2.957 59.228 56.287 -0.026 0.000 0.936 91 K CB -0.310 32.174 32.500 -0.027 0.000 0.747 91 K HN 0.447 8.480 8.250 -0.361 0.000 0.467 92 D N -2.343 118.030 120.400 -0.045 0.000 2.182 92 D HA -0.259 4.364 4.640 -0.028 0.000 0.201 92 D C 0.476 176.783 176.300 0.011 0.000 0.986 92 D CA 1.997 55.984 54.000 -0.023 0.000 0.847 92 D CB -0.078 40.704 40.800 -0.030 0.000 0.942 92 D HN -0.206 8.082 8.370 -0.082 0.032 0.467 93 D N 0.012 120.449 120.400 0.062 0.000 2.348 93 D HA -0.051 4.658 4.640 0.116 0.000 0.259 93 D C -1.054 175.293 176.300 0.078 0.000 1.296 93 D CA 0.355 54.447 54.000 0.154 0.000 0.931 93 D CB 0.076 41.069 40.800 0.323 0.000 1.067 93 D HN -0.552 7.832 8.370 0.065 0.025 0.503 94 E N 4.311 124.546 120.200 0.058 0.000 2.301 94 E HA 0.051 4.326 4.350 -0.125 0.000 0.275 94 E C -0.683 175.975 176.600 0.097 0.000 1.030 94 E CA -1.058 55.330 56.400 -0.019 0.000 0.852 94 E CB 1.746 31.435 29.700 -0.017 0.000 1.060 94 E HN -0.230 8.175 8.360 0.074 0.000 0.401 95 L N 4.562 125.791 121.223 0.009 0.000 2.385 95 L HA 0.062 4.882 4.340 0.800 0.000 0.285 95 L C -0.205 176.714 176.870 0.081 0.000 1.125 95 L CA -0.200 54.805 54.840 0.275 0.000 0.890 95 L CB -1.162 41.013 42.059 0.193 0.000 1.251 95 L HN 0.222 8.348 8.230 -0.173 0.000 0.445 96 T N 1.602 116.292 114.554 0.226 0.000 2.847 96 T HA 0.104 4.413 4.350 -0.069 0.000 0.291 96 T C 0.974 175.772 174.700 0.163 0.000 0.998 96 T CA -1.196 60.952 62.100 0.079 0.000 0.967 96 T CB 0.863 69.765 68.868 0.058 0.000 0.954 96 T HN -0.427 8.076 8.240 0.439 0.000 0.441 97 G N 5.755 114.616 108.800 0.102 0.000 2.361 97 G HA2 -0.425 3.618 3.960 0.138 0.000 0.294 97 G HA3 -0.425 3.608 3.960 0.121 0.000 0.294 97 G C -1.434 173.627 174.900 0.267 0.000 1.004 97 G CA 1.153 46.351 45.100 0.162 0.000 0.870 97 G HN 0.714 8.997 8.290 -0.012 0.000 0.510 98 F N 0.000 120.115 119.950 0.275 0.000 2.286 98 F HA 0.000 4.601 4.527 0.123 0.000 0.279 98 F CA 0.000 58.127 58.000 0.211 0.000 1.383 98 F CB 0.000 39.073 39.000 0.121 0.000 1.145 98 F HN 0.000 8.501 8.300 0.397 0.037 0.574