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 2e2z_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMVDKPKM MIAFTCKKCN TRSSHTMSKQ AYEKGTVLIS CPHCKVRHLI DATA SEQUENCE ADHLKIFHDH HVTVEQLMKA NGEQVSQDVG DLEFEDIPDS LKDVLGKYAK 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 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.918 3.960 -0.070 0.000 0.244 1 G C 0.000 174.825 174.900 -0.125 0.000 0.946 1 G CA 0.000 45.044 45.100 -0.093 0.000 0.502 2 S N 1.006 116.548 115.700 -0.264 0.000 2.688 2 S HA 0.258 4.680 4.470 -0.080 0.000 0.275 2 S C -1.262 173.005 174.600 -0.556 0.000 1.175 2 S CA -0.501 57.558 58.200 -0.235 0.000 0.818 2 S CB 2.395 65.547 63.200 -0.081 0.000 1.157 2 S HN 0.033 8.155 8.310 -0.312 0.000 0.482 3 H N 0.001 119.072 119.070 0.003 0.000 2.974 3 H HA 0.305 4.863 4.556 0.003 0.000 0.366 3 H C -1.131 174.198 175.328 0.002 0.000 1.155 3 H CA -0.042 56.007 56.048 0.003 0.000 1.186 3 H CB 1.451 31.214 29.762 0.003 0.000 1.799 3 H HN 0.170 8.506 8.280 0.094 0.000 0.541 4 M N 1.158 120.822 119.600 0.107 0.000 2.813 4 M HA 0.244 4.762 4.480 0.063 0.000 0.270 4 M C -1.849 174.480 176.300 0.048 0.000 1.267 4 M CA -0.639 54.698 55.300 0.061 0.000 0.822 4 M CB 2.935 35.553 32.600 0.031 0.000 1.671 4 M HN -0.013 8.339 8.290 0.104 0.000 0.468 5 V N -2.946 116.988 119.914 0.032 0.000 3.006 5 V HA 0.296 4.432 4.120 0.026 0.000 0.357 5 V C -1.361 174.743 176.094 0.016 0.000 1.377 5 V CA -0.154 62.160 62.300 0.024 0.000 1.198 5 V CB 0.292 32.127 31.823 0.019 0.000 1.216 5 V HN -0.037 8.170 8.190 0.028 0.000 0.520 6 D N 4.285 124.694 120.400 0.015 0.000 2.943 6 D HA 0.146 4.792 4.640 0.010 0.000 0.347 6 D C -1.044 175.262 176.300 0.009 0.000 1.305 6 D CA 0.482 54.489 54.000 0.011 0.000 0.870 6 D CB -0.238 40.567 40.800 0.009 0.000 1.081 6 D HN 0.314 8.625 8.370 0.018 0.069 0.492 7 K N -0.204 120.202 120.400 0.010 0.000 2.682 7 K HA 0.405 4.730 4.320 0.008 0.000 0.189 7 K C -1.662 174.942 176.600 0.007 0.000 1.062 7 K CA -1.980 54.312 56.287 0.008 0.000 0.997 7 K CB -0.663 31.842 32.500 0.008 0.000 1.405 7 K HN -0.258 7.998 8.250 0.011 0.000 0.588 8 P HA 0.004 4.426 4.420 0.003 0.000 0.288 8 P C -1.455 175.847 177.300 0.003 0.000 1.291 8 P CA -0.381 62.722 63.100 0.004 0.000 0.766 8 P CB 0.606 32.307 31.700 0.003 0.000 1.242 9 K N -5.281 115.117 120.400 -0.002 0.000 2.482 9 K HA 0.449 4.960 4.320 -0.003 -0.193 0.257 9 K C -1.301 175.288 176.600 -0.019 0.000 0.969 9 K CA -1.078 55.205 56.287 -0.007 0.000 0.842 9 K CB 3.450 35.947 32.500 -0.005 0.000 1.359 9 K HN 0.018 8.266 8.250 -0.003 0.000 0.441 10 M N -2.814 116.764 119.600 -0.037 0.000 2.531 10 M HA 0.411 4.869 4.480 -0.037 0.000 0.286 10 M C -2.346 173.917 176.300 -0.061 0.000 1.232 10 M CA -0.867 54.401 55.300 -0.054 0.000 0.877 10 M CB 4.004 36.555 32.600 -0.082 0.000 1.726 10 M HN 0.731 8.998 8.290 -0.039 0.000 0.463 11 M N 2.766 122.338 119.600 -0.047 0.000 2.300 11 M HA 0.461 5.103 4.480 -0.013 -0.170 0.348 11 M C -0.838 175.441 176.300 -0.036 0.000 1.151 11 M CA -0.796 54.487 55.300 -0.029 0.000 1.046 11 M CB 2.083 34.672 32.600 -0.018 0.000 1.647 11 M HN 0.086 8.350 8.290 -0.042 0.000 0.451 12 I N -1.446 119.124 120.570 -0.000 0.000 2.548 12 I HA 0.432 4.604 4.170 0.003 0.000 0.287 12 I C -1.994 174.203 176.117 0.132 0.000 1.103 12 I CA -0.813 60.502 61.300 0.024 0.000 1.049 12 I CB 2.868 40.840 38.000 -0.046 0.000 1.232 12 I HN 0.649 8.883 8.210 0.039 0.000 0.429 13 A N 6.873 129.756 122.820 0.104 0.000 2.274 13 A HA 0.478 5.062 4.320 0.158 -0.170 0.309 13 A C -1.142 176.562 177.584 0.199 0.000 1.226 13 A CA -1.095 51.016 52.037 0.122 0.000 0.853 13 A CB 1.149 20.158 19.000 0.014 0.000 1.146 13 A HN 0.306 8.492 8.150 0.060 0.000 0.518 14 F N 3.524 123.541 119.950 0.112 0.000 2.520 14 F HA 0.478 5.034 4.527 0.048 0.000 0.322 14 F C -1.646 174.178 175.800 0.041 0.000 1.103 14 F CA -1.755 56.291 58.000 0.076 0.000 0.926 14 F CB 3.001 42.054 39.000 0.089 0.000 1.154 14 F HN -0.005 8.538 8.300 0.406 0.000 0.453 15 T N 6.821 121.192 114.554 -0.305 0.000 2.723 15 T HA 0.015 4.060 4.350 -0.509 0.000 0.297 15 T C -0.888 173.518 174.700 -0.490 0.000 0.925 15 T CA 0.710 62.559 62.100 -0.418 0.000 1.030 15 T CB -0.363 68.409 68.868 -0.160 0.000 0.905 15 T HN 0.201 8.443 8.240 0.003 0.000 0.502 16 C N 9.194 128.047 119.300 -0.746 0.000 2.667 16 C HA -0.175 4.261 4.460 -0.040 0.000 0.392 16 C C 0.455 175.368 174.990 -0.128 0.000 1.332 16 C CA 0.680 59.487 59.018 -0.351 0.000 1.594 16 C CB -0.578 26.980 27.740 -0.303 0.000 2.345 16 C HN 0.705 8.342 8.230 -0.832 0.094 0.594 17 K N 6.558 126.945 120.400 -0.021 0.000 2.439 17 K HA -0.225 4.072 4.320 -0.037 0.000 0.197 17 K C 0.314 176.911 176.600 -0.006 0.000 1.041 17 K CA 2.376 58.655 56.287 -0.014 0.000 0.970 17 K CB 0.047 32.555 32.500 0.014 0.000 0.773 17 K HN 0.584 8.866 8.250 0.053 0.000 0.479 18 K N -1.707 118.697 120.400 0.007 0.000 1.991 18 K HA -0.196 4.140 4.320 0.026 0.000 0.207 18 K C 0.418 177.033 176.600 0.025 0.000 1.045 18 K CA 2.478 58.781 56.287 0.027 0.000 0.937 18 K CB 0.310 32.844 32.500 0.055 0.000 0.720 18 K HN 0.398 8.585 8.250 0.008 0.067 0.438 19 C N -5.442 113.867 119.300 0.015 0.000 2.994 19 C HA 0.506 4.989 4.460 0.039 0.000 0.284 19 C C -0.965 173.967 174.990 -0.096 0.000 1.404 19 C CA -2.700 56.328 59.018 0.016 0.000 1.775 19 C CB -0.372 27.457 27.740 0.150 0.000 2.458 19 C HN -0.131 8.099 8.230 0.001 0.000 0.593 20 N N -1.987 116.654 118.700 -0.099 0.000 2.696 20 N HA -0.447 4.294 4.740 -0.120 -0.073 0.249 20 N C -1.621 173.761 175.510 -0.213 0.000 1.090 20 N CA 1.174 54.145 53.050 -0.132 0.000 0.716 20 N CB -1.413 37.018 38.487 -0.094 0.000 1.020 20 N HN 0.066 8.334 8.380 -0.067 0.072 0.548 21 T N 0.196 114.586 114.554 -0.273 0.000 2.794 21 T HA 0.185 4.334 4.350 -0.334 0.000 0.280 21 T C -1.171 173.335 174.700 -0.324 0.000 0.987 21 T CA -0.202 61.694 62.100 -0.339 0.000 0.993 21 T CB 1.589 70.183 68.868 -0.456 0.000 0.939 21 T HN -0.656 7.422 8.240 -0.230 0.024 0.449 22 R N 6.803 127.140 120.500 -0.272 0.000 2.474 22 R HA 0.347 4.578 4.340 -0.437 -0.154 0.295 22 R C -1.224 174.950 176.300 -0.210 0.000 0.980 22 R CA -0.983 54.945 56.100 -0.286 0.000 0.934 22 R CB 2.072 32.251 30.300 -0.202 0.000 1.101 22 R HN 0.466 8.598 8.270 -0.230 0.000 0.469 23 S N 3.562 119.136 115.700 -0.211 0.000 2.547 23 S HA 0.325 4.693 4.470 -0.171 0.000 0.270 23 S C -2.219 172.204 174.600 -0.295 0.000 1.150 23 S CA -0.553 57.533 58.200 -0.190 0.000 0.850 23 S CB 3.672 66.814 63.200 -0.097 0.000 1.118 23 S HN -0.007 8.133 8.310 -0.282 0.000 0.461 24 S N 1.983 117.439 115.700 -0.407 0.000 2.565 24 S HA 0.225 4.731 4.470 -0.148 -0.124 0.290 24 S C -0.861 173.370 174.600 -0.614 0.000 1.150 24 S CA -0.857 57.141 58.200 -0.337 0.000 1.058 24 S CB 1.555 64.667 63.200 -0.147 0.000 1.032 24 S HN 0.187 8.301 8.310 -0.327 0.000 0.510 25 H N 2.675 121.793 119.070 0.080 0.000 2.865 25 H HA 0.273 4.862 4.556 0.055 0.000 0.362 25 H C -1.345 173.996 175.328 0.023 0.000 1.114 25 H CA -0.764 55.324 56.048 0.066 0.000 1.208 25 H CB 3.656 33.482 29.762 0.106 0.000 1.727 25 H HN 0.103 8.432 8.280 0.083 0.000 0.534 26 T N 5.653 120.273 114.554 0.110 0.000 2.771 26 T HA 0.724 5.288 4.350 0.023 -0.200 0.281 26 T C -0.670 174.053 174.700 0.039 0.000 0.982 26 T CA -0.804 61.323 62.100 0.044 0.000 0.978 26 T CB 0.872 69.750 68.868 0.017 0.000 0.930 26 T HN 0.275 8.582 8.240 0.112 0.000 0.447 27 M N 3.617 123.225 119.600 0.013 0.000 2.618 27 M HA 0.536 5.023 4.480 0.011 0.000 0.281 27 M C -2.027 174.279 176.300 0.011 0.000 1.267 27 M CA -2.113 53.197 55.300 0.017 0.000 0.845 27 M CB 3.622 36.250 32.600 0.047 0.000 1.732 27 M HN 0.456 8.738 8.290 -0.013 0.000 0.461 28 S N 0.073 115.783 115.700 0.018 0.000 2.544 28 S HA -0.255 4.379 4.470 0.011 -0.157 0.290 28 S C 1.217 175.852 174.600 0.057 0.000 1.276 28 S CA 0.678 58.891 58.200 0.022 0.000 1.075 28 S CB 0.823 64.029 63.200 0.011 0.000 0.849 28 S HN 0.566 8.881 8.310 0.007 0.000 0.494 29 K N 8.052 128.477 120.400 0.041 0.000 2.097 29 K HA -0.368 4.001 4.320 0.083 0.000 0.206 29 K C 2.047 178.703 176.600 0.093 0.000 1.049 29 K CA 3.450 59.777 56.287 0.067 0.000 0.933 29 K CB -0.148 32.371 32.500 0.031 0.000 0.717 29 K HN 0.412 8.557 8.250 0.020 0.117 0.442 30 Q N -1.730 118.098 119.800 0.048 0.000 2.119 30 Q HA -0.200 4.146 4.340 0.010 0.000 0.201 30 Q C 2.172 178.182 176.000 0.018 0.000 0.972 30 Q CA 3.257 59.072 55.803 0.020 0.000 0.847 30 Q CB -0.230 28.511 28.738 0.004 0.000 0.903 30 Q HN -0.293 7.985 8.270 0.035 0.013 0.433 31 A N -2.101 120.746 122.820 0.044 0.000 1.968 31 A HA -0.150 4.186 4.320 0.028 0.000 0.217 31 A C 1.248 178.885 177.584 0.088 0.000 1.169 31 A CA 2.203 54.270 52.037 0.050 0.000 0.638 31 A CB -0.501 18.520 19.000 0.035 0.000 0.812 31 A HN -0.458 7.639 8.150 0.048 0.082 0.446 32 Y N -0.905 119.396 120.300 0.003 0.000 2.206 32 Y HA -0.219 4.364 4.550 0.055 0.000 0.292 32 Y C 2.005 177.917 175.900 0.019 0.000 1.123 32 Y CA 2.961 61.079 58.100 0.029 0.000 1.142 32 Y CB 1.022 39.498 38.460 0.028 0.000 1.006 32 Y HN -0.375 7.930 8.280 0.221 0.108 0.518 33 E N -2.747 117.514 120.200 0.101 0.000 2.107 33 E HA -0.142 4.173 4.350 -0.058 0.000 0.191 33 E C 0.418 176.793 176.600 -0.374 0.000 0.982 33 E CA 2.197 58.565 56.400 -0.052 0.000 0.809 33 E CB 0.812 30.538 29.700 0.043 0.000 0.756 33 E HN -0.070 8.308 8.360 0.216 0.112 0.459 34 K N -1.721 118.495 120.400 -0.307 0.000 2.877 34 K HA 0.303 4.049 4.320 -0.957 0.000 0.176 34 K C -1.616 174.866 176.600 -0.197 0.000 1.075 34 K CA -1.716 54.307 56.287 -0.439 0.000 0.939 34 K CB 0.145 32.499 32.500 -0.243 0.000 1.237 34 K HN -0.190 7.869 8.250 -0.134 0.111 0.607 35 G N -0.734 108.003 108.800 -0.104 0.000 2.324 35 G HA2 0.037 4.051 3.960 0.089 0.000 0.293 35 G HA3 0.037 4.229 3.960 0.057 -0.198 0.293 35 G C -2.055 172.916 174.900 0.119 0.000 1.297 35 G CA 0.173 45.310 45.100 0.061 0.000 0.853 35 G HN -0.325 7.859 8.290 -0.177 0.000 0.535 36 T N 2.882 117.540 114.554 0.174 0.000 2.875 36 T HA 0.642 5.325 4.350 0.152 -0.242 0.284 36 T C -0.459 174.408 174.700 0.279 0.000 0.995 36 T CA 0.198 62.428 62.100 0.217 0.000 1.060 36 T CB 1.773 70.761 68.868 0.201 0.000 0.967 36 T HN -0.149 8.212 8.240 0.202 0.000 0.476 37 V N -0.002 120.051 119.914 0.232 0.000 2.686 37 V HA 0.701 5.055 4.120 0.161 -0.137 0.306 37 V C -2.753 173.449 176.094 0.181 0.000 1.065 37 V CA -2.033 60.385 62.300 0.196 0.000 0.894 37 V CB 2.812 34.767 31.823 0.220 0.000 1.004 37 V HN -0.175 8.135 8.190 0.200 0.000 0.424 38 L N 5.563 126.871 121.223 0.142 0.000 2.365 38 L HA 0.777 5.300 4.340 0.029 -0.166 0.273 38 L C -1.437 175.401 176.870 -0.054 0.000 1.000 38 L CA -1.457 53.422 54.840 0.065 0.000 0.819 38 L CB 4.374 46.528 42.059 0.157 0.000 1.284 38 L HN 0.326 8.623 8.230 0.111 0.000 0.418 39 I N -2.591 117.865 120.570 -0.189 0.000 2.582 39 I HA 0.523 4.582 4.170 -0.186 0.000 0.292 39 I C -2.199 173.651 176.117 -0.446 0.000 1.066 39 I CA -1.637 59.479 61.300 -0.307 0.000 1.053 39 I CB 3.536 41.211 38.000 -0.541 0.000 1.241 39 I HN 0.186 8.265 8.210 -0.218 0.000 0.421 40 S N 3.952 119.506 115.700 -0.243 0.000 2.489 40 S HA 0.438 4.860 4.470 -0.457 -0.227 0.291 40 S C -0.604 174.090 174.600 0.155 0.000 1.151 40 S CA -1.827 56.270 58.200 -0.173 0.000 1.082 40 S CB 1.570 64.742 63.200 -0.048 0.000 1.019 40 S HN -0.159 8.083 8.310 -0.113 0.000 0.492 41 C N 6.401 125.880 119.300 0.299 0.000 2.303 41 C HA 0.366 5.183 4.460 0.596 0.000 0.341 41 C C -1.182 173.985 174.990 0.294 0.000 1.244 41 C CA -3.796 55.513 59.018 0.485 0.000 1.765 41 C CB -0.277 27.823 27.740 0.600 0.000 2.379 41 C HN 0.221 8.536 8.230 0.143 0.000 0.530 42 P HA 0.004 4.508 4.420 0.140 0.000 0.238 42 P C -1.837 175.591 177.300 0.213 0.000 1.729 42 P CA 0.692 63.896 63.100 0.174 0.000 1.055 42 P CB -2.104 29.673 31.700 0.130 0.000 1.980 43 H N -0.222 118.896 119.070 0.079 0.000 1.947 43 H HA 0.069 4.649 4.556 0.039 0.000 0.128 43 H C -0.035 175.328 175.328 0.058 0.000 0.904 43 H CA 2.013 58.093 56.048 0.053 0.000 0.522 43 H CB 1.761 31.546 29.762 0.038 0.000 0.446 43 H HN 0.235 8.582 8.280 0.206 0.057 0.300 44 C N -0.925 118.490 119.300 0.192 0.000 3.243 44 C HA 0.473 4.973 4.460 0.066 0.000 0.286 44 C C -0.098 174.953 174.990 0.103 0.000 1.373 44 C CA -2.848 56.250 59.018 0.133 0.000 1.749 44 C CB 0.559 28.410 27.740 0.185 0.000 2.313 44 C HN -0.595 7.787 8.230 0.254 0.000 0.644 45 K N -0.834 119.623 120.400 0.095 0.000 5.163 45 K HA -0.360 3.999 4.320 0.065 0.000 0.320 45 K C -1.688 174.944 176.600 0.053 0.000 0.822 45 K CA 1.061 57.385 56.287 0.062 0.000 0.981 45 K CB -2.553 29.966 32.500 0.032 0.000 1.877 45 K HN -0.164 8.089 8.250 0.110 0.063 0.400 46 V N -0.571 119.370 119.914 0.045 0.000 2.966 46 V HA 0.080 4.183 4.120 -0.028 0.000 0.288 46 V C -2.191 173.766 176.094 -0.228 0.000 1.380 46 V CA -1.562 60.732 62.300 -0.011 0.000 0.966 46 V CB 3.732 35.603 31.823 0.080 0.000 1.115 46 V HN -0.248 7.980 8.190 0.062 0.000 0.436 47 R N 6.634 126.967 120.500 -0.278 0.000 2.404 47 R HA 0.525 4.547 4.340 -0.728 -0.119 0.291 47 R C -0.474 175.529 176.300 -0.496 0.000 1.025 47 R CA -1.067 54.744 56.100 -0.482 0.000 0.991 47 R CB 0.862 31.022 30.300 -0.233 0.000 1.053 47 R HN 0.294 8.468 8.270 -0.159 0.000 0.479 48 H N 1.244 120.220 119.070 -0.156 0.000 2.747 48 H HA 0.314 4.755 4.556 -0.193 0.000 0.371 48 H C -1.407 173.790 175.328 -0.219 0.000 1.161 48 H CA -1.947 53.975 56.048 -0.211 0.000 1.167 48 H CB 2.319 31.921 29.762 -0.267 0.000 1.732 48 H HN 0.735 8.437 8.280 -0.963 0.000 0.544 49 L N 2.653 123.833 121.223 -0.072 0.000 2.331 49 L HA 0.185 4.671 4.340 0.006 -0.143 0.278 49 L C -0.385 176.459 176.870 -0.044 0.000 1.106 49 L CA -0.083 54.737 54.840 -0.034 0.000 0.824 49 L CB 1.117 43.170 42.059 -0.010 0.000 1.142 49 L HN 0.494 8.680 8.230 -0.074 0.000 0.443 50 I N 2.274 122.843 120.570 -0.002 0.000 3.565 50 I HA 0.280 4.433 4.170 -0.028 0.000 0.287 50 I C -0.462 175.654 176.117 -0.003 0.000 1.193 50 I CA -0.013 61.301 61.300 0.024 0.000 1.402 50 I CB 0.832 38.918 38.000 0.142 0.000 1.284 50 I HN 0.004 8.239 8.210 0.041 0.000 0.454 51 A N 0.034 122.814 122.820 -0.066 0.000 2.679 51 A HA 0.299 4.513 4.320 -0.177 0.000 0.288 51 A C -2.865 174.678 177.584 -0.068 0.000 1.160 51 A CA -0.216 51.693 52.037 -0.213 0.000 0.763 51 A CB 1.553 20.097 19.000 -0.760 0.000 1.270 51 A HN -0.576 7.580 8.150 0.010 0.000 0.417 52 D N 3.291 123.665 120.400 -0.043 0.000 2.347 52 D HA 0.009 4.691 4.640 0.069 0.000 0.235 52 D C -1.058 175.189 176.300 -0.087 0.000 1.149 52 D CA -0.380 53.621 54.000 0.001 0.000 0.850 52 D CB 0.263 41.083 40.800 0.033 0.000 1.061 52 D HN 0.055 8.381 8.370 -0.074 0.000 0.487 53 H N 4.638 123.677 119.070 -0.053 0.000 3.017 53 H HA 0.146 4.660 4.556 -0.070 0.000 0.255 53 H C 0.571 175.871 175.328 -0.046 0.000 0.990 53 H CA 0.803 56.815 56.048 -0.059 0.000 1.205 53 H CB 2.360 32.085 29.762 -0.061 0.000 1.460 53 H HN 0.378 8.732 8.280 0.123 0.000 0.478 54 L N -2.425 118.834 121.223 0.061 0.000 2.567 54 L HA 0.072 4.424 4.340 0.019 0.000 0.225 54 L C -0.828 176.020 176.870 -0.038 0.000 1.119 54 L CA -0.029 54.811 54.840 0.000 0.000 0.871 54 L CB 0.187 42.224 42.059 -0.037 0.000 1.036 54 L HN -0.804 7.465 8.230 0.065 0.000 0.459 55 K N -4.561 115.819 120.400 -0.032 0.000 3.148 55 K HA -0.378 4.256 4.320 0.034 -0.294 0.267 55 K C -0.267 176.324 176.600 -0.016 0.000 0.996 55 K CA 1.073 57.369 56.287 0.015 0.000 0.737 55 K CB -2.774 29.761 32.500 0.059 0.000 1.308 55 K HN -0.346 7.950 8.250 -0.028 -0.063 0.470 56 I N -4.027 116.433 120.570 -0.183 0.000 2.277 56 I HA -0.277 3.737 4.170 -0.259 0.000 0.243 56 I C 1.771 177.698 176.117 -0.316 0.000 1.094 56 I CA 3.310 64.383 61.300 -0.379 0.000 1.393 56 I CB 0.539 38.082 38.000 -0.763 0.000 1.078 56 I HN -0.761 7.456 8.210 -0.201 -0.128 0.417 57 F N -3.470 116.496 119.950 0.026 0.000 2.558 57 F HA -0.100 4.444 4.527 0.029 0.000 0.298 57 F C 1.756 177.627 175.800 0.120 0.000 1.119 57 F CA 1.087 59.118 58.000 0.051 0.000 1.451 57 F CB -0.914 38.109 39.000 0.039 0.000 1.091 57 F HN -0.103 7.990 8.300 -0.345 0.000 0.563 58 H N -0.289 118.875 119.070 0.156 0.000 2.518 58 H HA -0.245 4.393 4.556 0.136 0.000 0.289 58 H C 0.366 175.795 175.328 0.169 0.000 1.051 58 H CA 2.292 58.416 56.048 0.127 0.000 1.280 58 H CB -0.186 29.612 29.762 0.060 0.000 1.380 58 H HN 0.024 8.336 8.280 0.273 0.133 0.566 59 D N -2.702 117.760 120.400 0.104 0.000 2.349 59 D HA -0.012 4.661 4.640 0.055 0.000 0.224 59 D C -0.679 175.736 176.300 0.191 0.000 1.029 59 D CA 0.515 54.571 54.000 0.092 0.000 0.879 59 D CB 0.475 41.286 40.800 0.018 0.000 0.906 59 D HN -0.774 7.618 8.370 0.127 0.054 0.528 60 H N -4.364 114.761 119.070 0.091 0.000 2.458 60 H HA -0.379 4.223 4.556 0.076 0.000 0.322 60 H C -0.880 174.470 175.328 0.037 0.000 1.038 60 H CA 1.230 57.322 56.048 0.073 0.000 1.120 60 H CB -2.731 27.047 29.762 0.026 0.000 1.489 60 H HN -0.097 8.138 8.280 0.266 0.205 0.399 61 H N -4.315 114.646 119.070 -0.183 0.000 3.233 61 H HA 0.050 4.489 4.556 -0.195 0.000 0.252 61 H C -1.539 173.742 175.328 -0.078 0.000 1.175 61 H CA -0.324 55.606 56.048 -0.197 0.000 1.018 61 H CB 1.695 31.298 29.762 -0.264 0.000 2.006 61 H HN 0.300 8.615 8.280 0.076 0.011 0.714 62 V N 0.376 120.325 119.914 0.059 0.000 2.760 62 V HA 0.143 4.455 4.120 0.028 -0.175 0.309 62 V C -1.261 174.911 176.094 0.131 0.000 1.077 62 V CA -1.353 60.977 62.300 0.051 0.000 0.910 62 V CB 2.772 34.576 31.823 -0.031 0.000 1.008 62 V HN -0.599 7.642 8.190 0.084 0.000 0.424 63 T N 6.285 120.899 114.554 0.100 0.000 2.943 63 T HA 0.293 4.734 4.350 0.152 0.000 0.284 63 T C 0.752 175.563 174.700 0.184 0.000 1.015 63 T CA -2.301 59.876 62.100 0.129 0.000 1.042 63 T CB 2.362 71.267 68.868 0.062 0.000 1.055 63 T HN -0.222 8.224 8.240 0.054 -0.174 0.500 64 V N 5.292 125.322 119.914 0.193 0.000 2.469 64 V HA -0.296 4.053 4.120 0.382 0.000 0.251 64 V C 1.050 177.230 176.094 0.144 0.000 1.064 64 V CA 3.032 65.462 62.300 0.217 0.000 1.066 64 V CB 0.322 32.212 31.823 0.112 0.000 0.667 64 V HN 0.539 8.804 8.190 0.125 0.000 0.461 65 E N -1.959 118.296 120.200 0.092 0.000 2.106 65 E HA -0.388 4.005 4.350 0.073 0.000 0.192 65 E C 2.236 178.870 176.600 0.057 0.000 0.984 65 E CA 3.038 59.478 56.400 0.067 0.000 0.806 65 E CB -0.527 29.200 29.700 0.045 0.000 0.750 65 E HN -0.624 7.761 8.360 0.081 0.024 0.458 66 Q N -0.470 119.356 119.800 0.043 0.000 2.084 66 Q HA -0.275 4.071 4.340 0.010 0.000 0.202 66 Q C 2.727 178.719 176.000 -0.013 0.000 0.978 66 Q CA 2.749 58.557 55.803 0.009 0.000 0.844 66 Q CB -0.123 28.610 28.738 -0.009 0.000 0.898 66 Q HN -0.540 7.663 8.270 0.054 0.099 0.426 67 L N -1.026 120.180 121.223 -0.028 0.000 2.079 67 L HA -0.362 3.823 4.340 -0.257 0.000 0.210 67 L C 2.232 179.158 176.870 0.094 0.000 1.081 67 L CA 3.500 58.270 54.840 -0.118 0.000 0.752 67 L CB -0.250 41.685 42.059 -0.207 0.000 0.896 67 L HN -0.549 7.689 8.230 0.013 0.000 0.433 68 M N -2.072 117.617 119.600 0.148 0.000 2.156 68 M HA -0.423 4.197 4.480 0.233 0.000 0.264 68 M C 2.045 178.406 176.300 0.102 0.000 1.067 68 M CA 3.924 59.321 55.300 0.161 0.000 1.131 68 M CB -0.318 32.355 32.600 0.123 0.000 1.368 68 M HN -0.709 7.548 8.290 0.122 0.105 0.416 69 K N -1.107 119.331 120.400 0.064 0.000 2.209 69 K HA -0.285 4.060 4.320 0.042 0.000 0.204 69 K C 2.337 178.959 176.600 0.037 0.000 1.048 69 K CA 3.060 59.372 56.287 0.041 0.000 0.940 69 K CB -0.454 32.060 32.500 0.024 0.000 0.729 69 K HN -0.333 7.872 8.250 0.058 0.080 0.451 70 A N -1.887 120.955 122.820 0.038 0.000 1.970 70 A HA -0.072 4.257 4.320 0.015 0.000 0.216 70 A C 0.997 178.623 177.584 0.070 0.000 1.170 70 A CA 2.205 54.260 52.037 0.030 0.000 0.645 70 A CB -0.460 18.531 19.000 -0.014 0.000 0.816 70 A HN -0.342 7.694 8.150 0.038 0.137 0.447 71 N N -3.139 115.635 118.700 0.123 0.000 2.176 71 N HA -0.081 4.732 4.740 0.121 0.000 0.187 71 N C 1.019 176.575 175.510 0.076 0.000 1.043 71 N CA 1.266 54.393 53.050 0.130 0.000 0.851 71 N CB 1.148 39.748 38.487 0.188 0.000 1.018 71 N HN -0.539 7.828 8.380 0.145 0.100 0.436 72 G N -2.679 106.163 108.800 0.070 0.000 3.246 72 G HA2 -0.206 3.779 3.960 0.042 0.000 0.218 72 G HA3 -0.206 3.778 3.960 0.040 0.000 0.218 72 G C -1.198 173.726 174.900 0.041 0.000 0.978 72 G CA -0.218 44.910 45.100 0.046 0.000 0.825 72 G HN -0.054 8.289 8.290 0.087 0.000 0.546 73 E N 1.666 121.895 120.200 0.048 0.000 2.603 73 E HA -0.213 4.153 4.350 0.027 0.000 0.242 73 E C 0.275 176.898 176.600 0.039 0.000 1.083 73 E CA 1.036 57.459 56.400 0.038 0.000 0.950 73 E CB -0.033 29.691 29.700 0.040 0.000 0.952 73 E HN 0.062 8.458 8.360 0.060 0.000 0.498 74 Q N 4.366 124.183 119.800 0.029 0.000 2.163 74 Q HA -0.096 4.261 4.340 0.029 0.000 0.198 74 Q C 0.384 176.399 176.000 0.025 0.000 0.954 74 Q CA 1.277 57.096 55.803 0.026 0.000 0.851 74 Q CB 0.135 28.885 28.738 0.021 0.000 0.928 74 Q HN 0.190 8.475 8.270 0.025 0.000 0.459 75 V N -0.327 119.601 119.914 0.023 0.000 2.649 75 V HA 0.001 4.133 4.120 0.020 0.000 0.292 75 V C -0.564 175.545 176.094 0.025 0.000 1.055 75 V CA 0.361 62.673 62.300 0.021 0.000 1.023 75 V CB 0.718 32.552 31.823 0.018 0.000 0.992 75 V HN -0.366 7.837 8.190 0.021 0.000 0.480 76 S N 5.433 121.148 115.700 0.025 0.000 2.554 76 S HA 0.169 4.658 4.470 0.031 0.000 0.227 76 S C -0.174 174.440 174.600 0.023 0.000 1.050 76 S CA 1.078 59.294 58.200 0.027 0.000 0.927 76 S CB 1.346 64.562 63.200 0.028 0.000 0.859 76 S HN 0.166 8.489 8.310 0.022 0.000 0.494 77 Q N -0.024 119.788 119.800 0.021 0.000 2.212 77 Q HA 0.056 4.409 4.340 0.022 0.000 0.213 77 Q C -0.545 175.468 176.000 0.021 0.000 0.874 77 Q CA 0.467 56.282 55.803 0.021 0.000 0.965 77 Q CB -0.151 28.597 28.738 0.017 0.000 1.074 77 Q HN -0.279 8.003 8.270 0.020 0.000 0.473 78 D N -0.668 119.745 120.400 0.021 0.000 2.278 78 D HA -0.229 4.422 4.640 0.019 0.000 0.228 78 D C 0.373 176.688 176.300 0.025 0.000 1.020 78 D CA 1.137 55.149 54.000 0.020 0.000 0.922 78 D CB 0.057 40.867 40.800 0.017 0.000 1.051 78 D HN -0.238 8.042 8.370 0.022 0.104 0.452 79 V N -5.207 114.722 119.914 0.026 0.000 3.379 79 V HA 0.226 4.369 4.120 0.039 0.000 0.249 79 V C 1.130 177.250 176.094 0.044 0.000 1.184 79 V CA 0.188 62.509 62.300 0.035 0.000 1.106 79 V CB 1.659 33.498 31.823 0.027 0.000 0.826 79 V HN -0.189 8.014 8.190 0.022 0.000 0.465 80 G N 0.147 108.966 108.800 0.031 0.000 2.179 80 G HA2 -0.391 3.579 3.960 0.018 0.000 0.257 80 G HA3 -0.391 3.587 3.960 0.030 0.000 0.257 80 G C -1.722 173.184 174.900 0.010 0.000 1.010 80 G CA 0.688 45.802 45.100 0.023 0.000 0.736 80 G HN 0.203 8.508 8.290 0.026 0.000 0.513 81 D N -1.136 119.271 120.400 0.012 0.000 2.934 81 D HA 0.261 5.024 4.640 -0.020 -0.135 0.230 81 D C -2.282 173.996 176.300 -0.037 0.000 1.204 81 D CA -0.885 53.112 54.000 -0.005 0.000 0.873 81 D CB 2.664 43.478 40.800 0.024 0.000 1.645 81 D HN -0.762 7.577 8.370 0.015 0.040 0.502 82 L N 2.317 123.498 121.223 -0.071 0.000 2.409 82 L HA 0.370 4.573 4.340 -0.229 0.000 0.262 82 L C -2.574 174.060 176.870 -0.393 0.000 0.992 82 L CA -0.859 53.837 54.840 -0.241 0.000 0.817 82 L CB 4.045 45.971 42.059 -0.223 0.000 1.350 82 L HN 0.132 8.343 8.230 -0.032 0.000 0.411 83 E N 0.778 120.616 120.200 -0.604 0.000 2.248 83 E HA 0.500 4.802 4.350 -0.284 -0.123 0.267 83 E C -1.804 174.355 176.600 -0.736 0.000 0.877 83 E CA -2.042 54.076 56.400 -0.470 0.000 0.759 83 E CB 2.908 32.503 29.700 -0.175 0.000 1.182 83 E HN 0.003 8.012 8.360 -0.585 0.000 0.418 84 F N 2.130 122.096 119.950 0.026 0.000 2.518 84 F HA 0.313 4.840 4.527 -0.000 0.000 0.323 84 F C -0.978 174.819 175.800 -0.005 0.000 1.129 84 F CA -0.739 57.262 58.000 0.001 0.000 0.920 84 F CB 2.576 41.564 39.000 -0.020 0.000 1.160 84 F HN 0.728 9.056 8.300 0.047 0.000 0.440 85 E N 0.041 120.324 120.200 0.138 0.000 2.485 85 E HA 0.062 4.574 4.350 0.057 -0.128 0.213 85 E C -0.555 176.072 176.600 0.044 0.000 0.923 85 E CA -0.379 56.059 56.400 0.062 0.000 1.054 85 E CB 1.155 30.866 29.700 0.020 0.000 1.077 85 E HN 0.359 8.800 8.360 0.135 0.000 0.509 86 D N 0.002 120.439 120.400 0.062 0.000 2.337 86 D HA 0.094 4.740 4.640 0.012 0.000 0.238 86 D C -1.034 175.283 176.300 0.028 0.000 1.331 86 D CA -0.228 53.787 54.000 0.024 0.000 0.967 86 D CB 0.490 41.285 40.800 -0.008 0.000 1.382 86 D HN -0.476 7.958 8.370 0.107 0.000 0.549 87 I N -0.603 119.967 120.570 0.000 0.000 2.948 87 I HA 0.118 4.265 4.170 -0.038 0.000 0.290 87 I C -1.514 174.580 176.117 -0.037 0.000 1.226 87 I CA -1.373 59.898 61.300 -0.047 0.000 1.413 87 I CB -0.542 37.387 38.000 -0.118 0.000 1.352 87 I HN -0.195 8.011 8.210 -0.006 0.000 0.597 88 P HA 0.092 4.502 4.420 -0.017 0.000 0.288 88 P C -0.951 176.325 177.300 -0.040 0.000 1.291 88 P CA -0.538 62.544 63.100 -0.031 0.000 0.766 88 P CB 0.854 32.536 31.700 -0.029 0.000 1.242 89 D N -4.869 115.512 120.400 -0.032 0.000 2.423 89 D HA -0.048 4.570 4.640 -0.037 0.000 0.212 89 D C 1.358 177.634 176.300 -0.039 0.000 1.060 89 D CA 1.970 55.950 54.000 -0.034 0.000 0.872 89 D CB 0.171 40.956 40.800 -0.025 0.000 1.012 89 D HN 0.133 8.488 8.370 -0.025 0.000 0.503 90 S N -0.168 115.509 115.700 -0.038 0.000 2.428 90 S HA -0.141 4.451 4.470 -0.038 -0.146 0.230 90 S C 1.989 176.558 174.600 -0.052 0.000 1.014 90 S CA 2.800 60.976 58.200 -0.040 0.000 0.957 90 S CB -0.261 62.920 63.200 -0.032 0.000 0.784 90 S HN 0.121 8.412 8.310 -0.033 0.000 0.499 91 L N -0.407 120.779 121.223 -0.062 0.000 2.034 91 L HA -0.231 4.065 4.340 -0.073 0.000 0.203 91 L C 1.472 178.295 176.870 -0.080 0.000 1.074 91 L CA 2.670 57.462 54.840 -0.080 0.000 0.748 91 L CB -0.258 41.734 42.059 -0.112 0.000 0.905 91 L HN -0.248 7.921 8.230 -0.061 0.024 0.439 92 K N -2.779 117.575 120.400 -0.077 0.000 2.218 92 K HA -0.415 3.861 4.320 -0.073 0.000 0.205 92 K C 1.736 178.299 176.600 -0.062 0.000 1.046 92 K CA 2.870 59.116 56.287 -0.068 0.000 0.933 92 K CB -0.997 31.470 32.500 -0.056 0.000 0.728 92 K HN -0.138 8.066 8.250 -0.077 0.000 0.454 93 D N 0.018 120.381 120.400 -0.061 0.000 2.104 93 D HA -0.232 4.374 4.640 -0.057 0.000 0.194 93 D C 2.881 179.134 176.300 -0.080 0.000 0.994 93 D CA 3.200 57.162 54.000 -0.062 0.000 0.830 93 D CB -0.432 40.334 40.800 -0.057 0.000 0.959 93 D HN -0.602 7.700 8.370 -0.058 0.033 0.452 94 V N -0.464 119.400 119.914 -0.083 0.000 2.720 94 V HA -0.323 3.725 4.120 -0.120 0.000 0.256 94 V C 0.355 176.376 176.094 -0.122 0.000 1.082 94 V CA 2.634 64.873 62.300 -0.102 0.000 1.101 94 V CB 0.344 32.121 31.823 -0.077 0.000 0.693 94 V HN -0.542 7.604 8.190 -0.074 0.000 0.479 95 L N -6.919 114.244 121.223 -0.100 0.000 2.446 95 L HA 0.004 4.253 4.340 -0.151 0.000 0.219 95 L C 0.209 177.034 176.870 -0.075 0.000 1.116 95 L CA 0.205 54.983 54.840 -0.103 0.000 0.844 95 L CB -0.344 41.670 42.059 -0.075 0.000 0.970 95 L HN -0.848 7.162 8.230 -0.085 0.169 0.457 96 G N -2.494 106.266 108.800 -0.066 0.000 4.959 96 G HA2 0.388 4.332 3.960 -0.027 0.000 0.297 96 G HA3 0.388 4.326 3.960 -0.037 0.000 0.297 96 G C -0.968 173.899 174.900 -0.055 0.000 1.351 96 G CA -0.253 44.821 45.100 -0.044 0.000 1.016 96 G HN -0.522 7.550 8.290 -0.075 0.173 0.592 97 K N -0.475 119.875 120.400 -0.083 0.000 2.403 97 K HA 0.077 4.341 4.320 -0.094 0.000 0.199 97 K C 0.294 176.825 176.600 -0.114 0.000 1.199 97 K CA 0.587 56.797 56.287 -0.129 0.000 0.924 97 K CB -0.272 32.098 32.500 -0.217 0.000 1.137 97 K HN -0.213 7.987 8.250 -0.084 0.000 0.510 98 Y N 0.034 120.291 120.300 -0.072 0.000 2.242 98 Y HA -0.270 4.250 4.550 -0.049 0.000 0.291 98 Y C 0.208 176.081 175.900 -0.044 0.000 1.137 98 Y CA 0.540 58.604 58.100 -0.060 0.000 1.181 98 Y CB 0.102 38.517 38.460 -0.076 0.000 0.989 98 Y HN -0.073 8.205 8.280 -0.003 0.000 0.527 99 A N -0.762 122.127 122.820 0.115 0.000 2.249 99 A HA 0.182 4.540 4.320 0.062 0.000 0.314 99 A C -1.028 176.571 177.584 0.026 0.000 1.290 99 A CA -0.121 51.951 52.037 0.058 0.000 0.893 99 A CB -0.026 18.996 19.000 0.037 0.000 1.165 99 A HN -0.305 7.903 8.150 0.098 0.000 0.530 100 K N 0.000 120.413 120.400 0.021 0.000 2.780 100 K HA 0.000 4.321 4.320 0.002 0.000 0.191 100 K CA 0.000 56.291 56.287 0.007 0.000 0.838 100 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 100 K HN 0.000 8.267 8.250 0.029 0.000 0.543