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 1jxs_20_A DATA FIRST_RESID 1 DATA SEQUENCE DSKPPYSYAQ LIVQAITMAP DKQLTLNGIY THITKNYPYY RTADKGWQNS DATA SEQUENCE IRHNLSLNRY FIKVPRSQEE PGKGSFWRID PASESKLIEQ AFRKRRPR 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 D HA 0.000 4.753 4.640 0.189 0.000 0.175 1 D C 0.000 176.316 176.300 0.027 0.000 2.045 1 D CA 0.000 54.066 54.000 0.110 0.000 0.868 1 D CB 0.000 40.838 40.800 0.064 0.000 0.688 2 S N -0.145 115.572 115.700 0.028 0.000 2.586 2 S HA -0.011 4.349 4.470 -0.182 0.000 0.296 2 S C -2.450 172.130 174.600 -0.033 0.000 1.120 2 S CA -0.104 58.064 58.200 -0.054 0.000 0.927 2 S CB 2.535 65.764 63.200 0.048 0.000 1.114 2 S HN -0.486 7.904 8.310 0.134 0.000 0.453 3 K N 4.089 124.340 120.400 -0.249 0.000 2.682 3 K HA 0.357 4.632 4.320 -0.074 0.000 0.189 3 K C -2.050 174.372 176.600 -0.297 0.000 1.062 3 K CA -3.503 52.623 56.287 -0.268 0.000 0.997 3 K CB 0.959 33.159 32.500 -0.500 0.000 1.405 3 K HN 0.112 8.145 8.250 -0.363 0.000 0.588 4 P HA 0.225 4.517 4.420 -0.214 0.000 0.280 4 P C -2.343 174.804 177.300 -0.256 0.000 1.300 4 P CA -1.941 60.978 63.100 -0.300 0.000 0.785 4 P CB -0.546 30.948 31.700 -0.342 0.000 0.874 5 P HA 0.130 4.558 4.420 0.012 0.000 0.280 5 P C -1.910 175.340 177.300 -0.083 0.000 1.244 5 P CA -0.431 62.639 63.100 -0.050 0.000 0.784 5 P CB 1.028 32.709 31.700 -0.031 0.000 0.913 6 Y N 0.884 121.029 120.300 -0.259 0.000 2.699 6 Y HA 0.053 4.500 4.550 -0.172 0.000 0.326 6 Y C -0.652 175.101 175.900 -0.245 0.000 1.141 6 Y CA -1.294 56.680 58.100 -0.209 0.000 1.246 6 Y CB 2.584 40.943 38.460 -0.170 0.000 1.426 6 Y HN 0.010 8.255 8.280 -0.058 0.000 0.559 7 S N 0.725 116.389 115.700 -0.060 0.000 2.614 7 S HA 0.072 4.413 4.470 -0.215 0.000 0.265 7 S C 0.014 174.578 174.600 -0.061 0.000 1.303 7 S CA -0.092 58.044 58.200 -0.107 0.000 1.000 7 S CB 1.194 64.378 63.200 -0.027 0.000 0.935 7 S HN 0.195 8.518 8.310 0.021 0.000 0.551 8 Y N -0.878 119.440 120.300 0.030 0.000 2.583 8 Y HA -0.152 4.412 4.550 0.023 0.000 0.293 8 Y C 0.295 176.193 175.900 -0.003 0.000 1.157 8 Y CA 1.049 59.156 58.100 0.012 0.000 1.315 8 Y CB -0.075 38.379 38.460 -0.009 0.000 1.021 8 Y HN 0.539 8.822 8.280 0.005 0.000 0.536 9 A N -5.924 116.998 122.820 0.169 0.000 2.220 9 A HA 0.129 4.538 4.320 0.148 0.000 0.211 9 A C -0.116 177.557 177.584 0.149 0.000 1.176 9 A CA 0.264 52.393 52.037 0.153 0.000 0.834 9 A CB -0.181 18.908 19.000 0.148 0.000 0.868 9 A HN 0.074 8.243 8.150 0.139 0.064 0.488 10 Q N -1.758 118.126 119.800 0.139 0.000 2.387 10 Q HA -0.016 4.388 4.340 0.107 0.000 0.208 10 Q C 1.960 177.992 176.000 0.054 0.000 0.935 10 Q CA 1.586 57.472 55.803 0.138 0.000 0.891 10 Q CB 0.607 29.515 28.738 0.283 0.000 1.007 10 Q HN -0.739 7.511 8.270 0.144 0.107 0.548 11 L N -1.041 120.210 121.223 0.047 0.000 2.270 11 L HA -0.382 3.849 4.340 -0.181 0.000 0.217 11 L C 1.016 177.814 176.870 -0.120 0.000 1.107 11 L CA 3.130 57.929 54.840 -0.069 0.000 0.772 11 L CB -0.060 42.001 42.059 0.004 0.000 0.902 11 L HN -0.714 7.588 8.230 0.121 0.000 0.439 12 I N -6.849 113.652 120.570 -0.116 0.000 2.731 12 I HA -0.297 3.714 4.170 -0.264 0.000 0.260 12 I C 1.645 177.650 176.117 -0.186 0.000 1.138 12 I CA 2.169 63.307 61.300 -0.269 0.000 1.461 12 I CB -0.411 37.274 38.000 -0.525 0.000 1.128 12 I HN -0.628 7.490 8.210 -0.052 0.061 0.438 13 V N 1.471 121.371 119.914 -0.023 0.000 2.216 13 V HA -0.568 3.737 4.120 0.309 0.000 0.243 13 V C 1.712 177.835 176.094 0.048 0.000 1.044 13 V CA 4.675 67.040 62.300 0.108 0.000 0.995 13 V CB -0.310 31.540 31.823 0.045 0.000 0.633 13 V HN -0.883 7.213 8.190 -0.005 0.091 0.446 14 Q N -1.424 118.401 119.800 0.042 0.000 2.376 14 Q HA -0.387 4.162 4.340 0.348 0.000 0.211 14 Q C 1.108 177.110 176.000 0.002 0.000 0.986 14 Q CA 2.741 58.623 55.803 0.132 0.000 0.886 14 Q CB -0.813 27.959 28.738 0.057 0.000 0.927 14 Q HN -0.203 8.083 8.270 0.027 0.000 0.457 15 A N -2.443 120.314 122.820 -0.105 0.000 1.935 15 A HA -0.051 4.266 4.320 -0.005 0.000 0.214 15 A C 1.288 178.935 177.584 0.106 0.000 1.178 15 A CA 1.629 53.637 52.037 -0.049 0.000 0.640 15 A CB 0.229 19.146 19.000 -0.138 0.000 0.825 15 A HN -0.050 7.855 8.150 -0.115 0.176 0.447 16 I N -0.899 119.723 120.570 0.087 0.000 2.235 16 I HA -0.304 3.948 4.170 0.138 0.000 0.241 16 I C 1.539 177.746 176.117 0.151 0.000 1.085 16 I CA 3.004 64.389 61.300 0.141 0.000 1.378 16 I CB 0.172 38.295 38.000 0.204 0.000 1.076 16 I HN -0.364 7.879 8.210 0.055 0.000 0.415 17 T N -0.228 114.414 114.554 0.146 0.000 3.025 17 T HA -0.203 4.221 4.350 0.123 0.000 0.270 17 T C 0.702 175.496 174.700 0.156 0.000 1.126 17 T CA 2.922 65.108 62.100 0.143 0.000 1.105 17 T CB -0.160 68.799 68.868 0.152 0.000 0.884 17 T HN -0.423 7.902 8.240 0.141 0.000 0.522 18 M N -1.199 118.503 119.600 0.170 0.000 2.534 18 M HA 0.101 4.664 4.480 0.137 0.000 0.263 18 M C -0.888 175.493 176.300 0.134 0.000 1.152 18 M CA -1.391 54.010 55.300 0.167 0.000 1.145 18 M CB 1.002 33.758 32.600 0.260 0.000 1.333 18 M HN -0.795 7.415 8.290 0.171 0.182 0.477 19 A N 1.068 123.975 122.820 0.145 0.000 2.425 19 A HA 0.233 4.608 4.320 0.091 0.000 0.249 19 A C -2.067 175.575 177.584 0.096 0.000 1.084 19 A CA -2.001 50.105 52.037 0.116 0.000 0.781 19 A CB -0.551 18.531 19.000 0.137 0.000 1.019 19 A HN -0.422 7.713 8.150 0.161 0.111 0.490 20 P HA 0.027 4.482 4.420 0.057 0.000 0.252 20 P C -1.756 175.585 177.300 0.067 0.000 1.727 20 P CA 0.106 63.242 63.100 0.060 0.000 1.134 20 P CB -1.761 29.963 31.700 0.041 0.000 1.876 21 D N 0.150 120.597 120.400 0.079 0.000 3.793 21 D HA -0.146 4.528 4.640 0.055 0.000 0.463 21 D C -0.503 175.856 176.300 0.098 0.000 0.429 21 D CA 0.500 54.546 54.000 0.078 0.000 0.891 21 D CB -0.639 40.212 40.800 0.086 0.000 1.503 21 D HN -0.087 8.308 8.370 0.083 0.025 0.205 22 K N -3.073 117.402 120.400 0.124 0.000 3.423 22 K HA -0.478 4.060 4.320 0.143 -0.132 0.306 22 K C -2.522 174.207 176.600 0.214 0.000 1.331 22 K CA 1.405 57.778 56.287 0.143 0.000 0.905 22 K CB -1.093 31.470 32.500 0.104 0.000 1.332 22 K HN -0.316 8.008 8.250 0.123 0.000 0.473 23 Q N -3.867 116.098 119.800 0.276 0.000 2.347 23 Q HA 0.224 4.926 4.340 0.604 0.000 0.271 23 Q C -1.687 174.646 176.000 0.556 0.000 1.064 23 Q CA -1.291 54.837 55.803 0.542 0.000 0.800 23 Q CB 3.113 32.076 28.738 0.375 0.000 1.304 23 Q HN -0.636 8.017 8.270 0.231 -0.245 0.438 24 L N 2.367 123.717 121.223 0.212 0.000 2.482 24 L HA 0.420 4.712 4.340 -0.080 0.000 0.263 24 L C -1.780 174.437 176.870 -1.088 0.000 0.957 24 L CA -1.099 53.563 54.840 -0.297 0.000 0.836 24 L CB 4.329 46.318 42.059 -0.117 0.000 1.324 24 L HN 0.022 8.443 8.230 0.319 0.000 0.406 25 T N -0.171 113.854 114.554 -0.881 0.000 2.849 25 T HA 0.074 3.852 4.350 -0.953 0.000 0.284 25 T C 1.081 175.537 174.700 -0.407 0.000 1.004 25 T CA -1.142 60.547 62.100 -0.686 0.000 1.021 25 T CB 1.452 70.138 68.868 -0.303 0.000 1.013 25 T HN -0.003 7.954 8.240 -0.472 0.000 0.527 26 L N -1.674 119.404 121.223 -0.243 0.000 2.201 26 L HA -0.132 3.821 4.340 -0.645 0.000 0.212 26 L C 1.059 177.520 176.870 -0.682 0.000 1.105 26 L CA 3.300 57.852 54.840 -0.481 0.000 0.775 26 L CB -0.464 41.368 42.059 -0.377 0.000 0.913 26 L HN 0.217 8.440 8.230 -0.012 0.000 0.440 27 N N -3.101 115.198 118.700 -0.668 0.000 2.463 27 N HA -0.152 2.817 4.740 -2.952 0.000 0.181 27 N C 1.528 176.520 175.510 -0.864 0.000 1.078 27 N CA 2.397 54.691 53.050 -1.261 0.000 0.902 27 N CB -0.818 37.416 38.487 -0.420 0.000 0.970 27 N HN -0.084 8.041 8.380 -0.389 0.022 0.451 28 G N 1.036 109.555 108.800 -0.468 0.000 2.440 28 G HA2 -0.281 3.616 3.960 -0.105 0.000 0.218 28 G HA3 -0.281 3.574 3.960 -0.174 0.000 0.218 28 G C 0.557 175.388 174.900 -0.116 0.000 1.154 28 G CA 1.952 46.929 45.100 -0.206 0.000 0.767 28 G HN 0.018 7.829 8.290 -0.452 0.207 0.552 29 I N 0.773 121.217 120.570 -0.209 0.000 2.300 29 I HA -0.385 3.815 4.170 0.049 0.000 0.252 29 I C 1.663 177.997 176.117 0.362 0.000 1.119 29 I CA 1.635 62.955 61.300 0.033 0.000 1.384 29 I CB -0.743 37.262 38.000 0.008 0.000 1.062 29 I HN -0.656 7.323 8.210 -0.381 0.002 0.426 30 Y N -2.575 117.877 120.300 0.254 0.000 2.097 30 Y HA -0.322 4.742 4.550 0.856 0.000 0.282 30 Y C 1.565 177.661 175.900 0.327 0.000 1.152 30 Y CA 1.539 59.879 58.100 0.399 0.000 1.136 30 Y CB -1.654 36.876 38.460 0.115 0.000 0.975 30 Y HN -0.458 7.481 8.280 -0.342 0.136 0.498 31 T N -3.984 110.778 114.554 0.347 0.000 3.155 31 T HA -0.156 4.328 4.350 0.223 0.000 0.264 31 T C 0.507 175.318 174.700 0.184 0.000 1.160 31 T CA 2.347 64.579 62.100 0.219 0.000 1.075 31 T CB -0.439 68.507 68.868 0.130 0.000 0.921 31 T HN -0.527 7.869 8.240 0.259 0.000 0.533 32 H N 3.026 122.175 119.070 0.132 0.000 2.348 32 H HA 0.013 4.584 4.556 0.025 0.000 0.313 32 H C 1.083 176.447 175.328 0.061 0.000 1.051 32 H CA 2.549 58.635 56.048 0.063 0.000 1.420 32 H CB 1.334 31.126 29.762 0.050 0.000 1.484 32 H HN -0.455 7.819 8.280 0.365 0.224 0.609 33 I N -1.055 119.764 120.570 0.415 0.000 2.502 33 I HA -0.365 4.200 4.170 0.658 0.000 0.258 33 I C 0.892 177.193 176.117 0.306 0.000 1.172 33 I CA 2.552 64.092 61.300 0.399 0.000 1.430 33 I CB -0.702 37.320 38.000 0.037 0.000 1.086 33 I HN -0.069 8.376 8.210 0.391 0.000 0.440 34 T N -1.060 113.629 114.554 0.225 0.000 2.814 34 T HA -0.125 4.597 4.350 0.229 -0.235 0.254 34 T C 0.974 175.688 174.700 0.024 0.000 1.037 34 T CA 1.741 63.948 62.100 0.179 0.000 1.143 34 T CB -0.542 68.461 68.868 0.225 0.000 0.866 34 T HN -0.568 7.782 8.240 0.267 0.050 0.431 35 K N -0.421 119.959 120.400 -0.032 0.000 2.107 35 K HA -0.247 4.030 4.320 -0.071 0.000 0.211 35 K C 1.626 178.086 176.600 -0.234 0.000 1.049 35 K CA 2.300 58.513 56.287 -0.123 0.000 0.927 35 K CB -0.067 32.324 32.500 -0.181 0.000 0.714 35 K HN -0.455 7.805 8.250 0.017 0.000 0.452 36 N N -4.754 113.672 118.700 -0.457 0.000 2.368 36 N HA 0.041 4.502 4.740 -0.464 0.000 0.178 36 N C -0.713 174.253 175.510 -0.907 0.000 1.076 36 N CA 1.325 53.887 53.050 -0.812 0.000 0.889 36 N CB 2.355 40.073 38.487 -1.282 0.000 1.040 36 N HN -0.669 7.446 8.380 -0.426 0.010 0.463 37 Y N -4.573 115.774 120.300 0.078 0.000 2.544 37 Y HA 0.542 5.245 4.550 0.081 -0.104 0.347 37 Y C -1.504 174.481 175.900 0.140 0.000 1.089 37 Y CA -3.905 54.252 58.100 0.096 0.000 1.230 37 Y CB -0.149 38.369 38.460 0.096 0.000 1.101 37 Y HN -0.463 7.397 8.280 -0.364 0.202 0.641 38 P HA 0.099 4.638 4.420 0.199 0.000 0.253 38 P C -0.928 176.483 177.300 0.185 0.000 1.281 38 P CA 0.227 63.433 63.100 0.177 0.000 0.792 38 P CB -0.057 31.703 31.700 0.099 0.000 1.193 39 Y N -1.249 119.101 120.300 0.084 0.000 2.220 39 Y HA -0.362 4.195 4.550 0.011 0.000 0.291 39 Y C 0.916 176.819 175.900 0.005 0.000 1.129 39 Y CA 3.850 61.946 58.100 -0.005 0.000 1.161 39 Y CB 0.316 38.710 38.460 -0.109 0.000 0.997 39 Y HN -0.331 8.049 8.280 0.349 0.110 0.522 40 Y N -4.122 116.299 120.300 0.201 0.000 2.081 40 Y HA -0.370 4.311 4.550 0.219 0.000 0.280 40 Y C 0.880 176.958 175.900 0.297 0.000 1.163 40 Y CA 2.979 61.203 58.100 0.208 0.000 1.135 40 Y CB 0.035 38.454 38.460 -0.068 0.000 0.970 40 Y HN -0.968 7.481 8.280 0.281 0.000 0.498 41 R N -2.238 118.525 120.500 0.439 0.000 2.637 41 R HA -0.244 4.281 4.340 0.308 0.000 0.331 41 R C -0.436 175.935 176.300 0.117 0.000 1.166 41 R CA 1.480 57.747 56.100 0.278 0.000 0.993 41 R CB -2.073 28.360 30.300 0.222 0.000 1.012 41 R HN 0.196 8.728 8.270 0.437 0.000 0.461 42 T N 3.430 118.043 114.554 0.098 0.000 3.908 42 T HA 0.071 4.415 4.350 -0.010 0.000 0.282 42 T C -0.836 173.877 174.700 0.021 0.000 0.854 42 T CA 1.020 63.124 62.100 0.006 0.000 1.194 42 T CB 1.324 70.135 68.868 -0.095 0.000 0.975 42 T HN -0.063 8.270 8.240 0.154 0.000 0.426 43 A N 1.546 124.398 122.820 0.052 0.000 2.502 43 A HA 0.164 4.500 4.320 0.027 0.000 0.253 43 A C -1.349 176.285 177.584 0.083 0.000 0.938 43 A CA 0.809 52.873 52.037 0.045 0.000 1.086 43 A CB 1.511 20.525 19.000 0.023 0.000 1.176 43 A HN 0.072 8.273 8.150 0.085 0.000 0.499 44 D N 0.413 120.909 120.400 0.160 0.000 2.479 44 D HA 0.140 4.880 4.640 0.168 0.000 0.247 44 D C -1.285 175.075 176.300 0.101 0.000 1.119 44 D CA -0.286 53.853 54.000 0.232 0.000 0.922 44 D CB 0.584 41.678 40.800 0.489 0.000 1.014 44 D HN -0.243 8.243 8.370 0.193 0.000 0.510 45 K N 3.599 123.980 120.400 -0.031 0.000 2.596 45 K HA 0.070 4.177 4.320 -0.356 0.000 0.211 45 K C 0.241 176.703 176.600 -0.230 0.000 1.046 45 K CA -0.726 55.437 56.287 -0.207 0.000 1.202 45 K CB 0.069 32.479 32.500 -0.149 0.000 0.925 45 K HN 0.080 8.333 8.250 0.005 0.000 0.486 46 G N -0.390 108.336 108.800 -0.125 0.000 2.682 46 G HA2 0.030 3.950 3.960 -0.066 0.000 0.221 46 G HA3 0.030 4.054 3.960 0.106 0.000 0.221 46 G C 0.468 175.306 174.900 -0.103 0.000 1.386 46 G CA 0.365 45.443 45.100 -0.036 0.000 0.909 46 G HN -0.204 7.972 8.290 -0.003 0.112 0.558 47 W N 0.977 122.307 121.300 0.050 0.000 2.321 47 W HA -0.279 4.547 4.660 0.277 0.000 0.285 47 W C 1.143 177.607 176.519 -0.090 0.000 1.213 47 W CA 0.685 58.080 57.345 0.084 0.000 1.205 47 W CB -1.670 27.750 29.460 -0.067 0.000 1.134 47 W HN -0.071 8.389 8.180 0.466 0.000 0.549 48 Q N -0.297 118.561 119.800 -1.570 0.000 1.703 48 Q HA -0.518 2.012 4.340 -3.016 0.000 0.380 48 Q C 2.613 178.084 176.000 -0.882 0.000 1.022 48 Q CA 3.237 57.902 55.803 -1.897 0.000 0.888 48 Q CB -0.998 26.883 28.738 -1.429 0.000 0.960 48 Q HN -0.089 7.137 8.270 -1.677 0.038 0.404 49 N N -0.964 117.438 118.700 -0.497 0.000 2.430 49 N HA -0.285 4.496 4.740 0.068 0.000 0.186 49 N C 2.411 177.854 175.510 -0.113 0.000 1.032 49 N CA 2.651 55.619 53.050 -0.136 0.000 0.893 49 N CB -0.153 38.247 38.487 -0.145 0.000 0.957 49 N HN 0.250 8.302 8.380 -0.545 0.000 0.442 50 S N 0.369 115.961 115.700 -0.179 0.000 2.383 50 S HA -0.381 3.941 4.470 -0.246 0.000 0.229 50 S C 1.284 175.716 174.600 -0.280 0.000 1.030 50 S CA 3.111 61.152 58.200 -0.265 0.000 1.002 50 S CB -0.153 62.858 63.200 -0.315 0.000 0.829 50 S HN -0.598 7.407 8.310 -0.249 0.156 0.467 51 I N 0.362 120.917 120.570 -0.025 0.000 2.099 51 I HA -0.369 4.063 4.170 -0.014 -0.270 0.239 51 I C 2.177 178.157 176.117 -0.229 0.000 1.066 51 I CA 2.351 63.638 61.300 -0.021 0.000 1.324 51 I CB -1.162 36.932 38.000 0.157 0.000 1.037 51 I HN -0.272 7.994 8.210 0.116 0.013 0.401 52 R N -1.415 118.960 120.500 -0.208 0.000 2.174 52 R HA -0.482 3.501 4.340 -0.595 0.000 0.253 52 R C 1.767 177.917 176.300 -0.249 0.000 1.165 52 R CA 3.476 59.387 56.100 -0.316 0.000 0.984 52 R CB -0.553 29.680 30.300 -0.111 0.000 0.873 52 R HN -0.264 7.965 8.270 -0.068 0.000 0.456 53 H N -1.691 117.207 119.070 -0.287 0.000 2.353 53 H HA -0.240 4.214 4.556 -0.169 0.000 0.300 53 H C 1.241 176.419 175.328 -0.250 0.000 1.090 53 H CA 2.824 58.727 56.048 -0.243 0.000 1.327 53 H CB 0.232 29.828 29.762 -0.277 0.000 1.383 53 H HN -0.238 7.848 8.280 -0.087 0.141 0.508 54 N N -2.877 115.654 118.700 -0.281 0.000 2.434 54 N HA -0.063 4.520 4.740 -0.262 0.000 0.196 54 N C 0.841 176.164 175.510 -0.310 0.000 1.183 54 N CA 1.178 54.075 53.050 -0.256 0.000 0.849 54 N CB -0.594 37.825 38.487 -0.114 0.000 0.992 54 N HN -0.100 8.024 8.380 -0.274 0.092 0.460 55 L N -1.364 119.526 121.223 -0.557 0.000 2.262 55 L HA 0.120 3.976 4.340 -0.807 0.000 0.197 55 L C 1.056 177.529 176.870 -0.662 0.000 1.073 55 L CA 1.698 55.875 54.840 -1.105 0.000 0.800 55 L CB 0.429 41.022 42.059 -2.443 0.000 0.987 55 L HN -0.368 7.330 8.230 -0.494 0.236 0.470 56 S N -1.522 113.998 115.700 -0.299 0.000 2.357 56 S HA -0.286 4.734 4.470 0.917 0.000 0.221 56 S C 2.000 176.724 174.600 0.206 0.000 1.031 56 S CA 2.809 61.257 58.200 0.413 0.000 0.982 56 S CB 0.259 63.698 63.200 0.398 0.000 0.853 56 S HN -0.812 7.266 8.310 -0.388 0.000 0.458 57 L N -0.793 120.465 121.223 0.059 0.000 1.997 57 L HA -0.261 4.096 4.340 0.028 0.000 0.216 57 L C -0.677 176.217 176.870 0.040 0.000 1.074 57 L CA 2.421 57.268 54.840 0.011 0.000 0.763 57 L CB -0.053 41.944 42.059 -0.104 0.000 0.890 57 L HN -0.809 7.420 8.230 -0.002 0.000 0.434 58 N N -2.284 116.467 118.700 0.085 0.000 2.485 58 N HA 0.057 4.776 4.740 -0.035 0.000 0.243 58 N C 0.004 175.678 175.510 0.273 0.000 0.987 58 N CA -0.446 52.674 53.050 0.117 0.000 0.940 58 N CB -0.263 38.389 38.487 0.274 0.000 1.122 58 N HN -0.621 7.801 8.380 0.062 -0.005 0.509 59 R N 2.924 123.500 120.500 0.127 0.000 2.328 59 R HA -0.044 4.562 4.340 0.445 0.000 0.200 59 R C -0.170 176.213 176.300 0.138 0.000 0.983 59 R CA 0.988 57.221 56.100 0.222 0.000 1.062 59 R CB -0.443 29.913 30.300 0.094 0.000 0.956 59 R HN -0.002 8.262 8.270 -0.010 0.000 0.479 60 Y N -3.090 117.156 120.300 -0.091 0.000 2.215 60 Y HA -0.324 4.012 4.550 -0.356 0.000 0.282 60 Y C 0.088 175.567 175.900 -0.701 0.000 1.207 60 Y CA 2.116 59.877 58.100 -0.565 0.000 1.196 60 Y CB -0.422 37.343 38.460 -1.159 0.000 0.969 60 Y HN -0.211 7.926 8.280 -0.060 0.107 0.528 61 F N -6.230 113.940 119.950 0.367 0.000 2.461 61 F HA 0.767 5.607 4.527 0.253 -0.162 0.332 61 F C 0.631 176.581 175.800 0.249 0.000 1.073 61 F CA -2.299 55.898 58.000 0.329 0.000 1.017 61 F CB 2.468 41.737 39.000 0.449 0.000 1.301 61 F HN -0.938 7.578 8.300 0.424 0.038 0.492 62 I N -1.558 119.214 120.570 0.337 0.000 2.412 62 I HA 0.357 4.553 4.170 0.043 0.000 0.279 62 I C -0.953 175.064 176.117 -0.165 0.000 1.063 62 I CA -1.150 60.197 61.300 0.079 0.000 1.193 62 I CB -0.846 37.197 38.000 0.072 0.000 1.370 62 I HN 0.340 8.797 8.210 0.419 0.005 0.479 63 K N 6.353 126.388 120.400 -0.608 0.000 2.315 63 K HA 0.040 3.556 4.320 -1.533 -0.115 0.291 63 K C -0.139 176.110 176.600 -0.586 0.000 1.074 63 K CA -0.374 55.121 56.287 -1.320 0.000 0.936 63 K CB -0.687 30.336 32.500 -2.461 0.000 1.049 63 K HN 0.323 8.291 8.250 -0.471 0.000 0.471 64 V N 1.145 120.852 119.914 -0.344 0.000 2.368 64 V HA 0.436 4.460 4.120 -0.160 0.000 0.266 64 V C -1.318 174.695 176.094 -0.134 0.000 1.045 64 V CA -3.255 58.945 62.300 -0.167 0.000 0.899 64 V CB -0.340 31.438 31.823 -0.075 0.000 1.006 64 V HN 0.160 8.168 8.190 -0.304 0.000 0.470 65 P HA 0.132 4.514 4.420 -0.062 0.000 0.289 65 P C -0.264 177.014 177.300 -0.037 0.000 1.299 65 P CA -1.116 61.943 63.100 -0.068 0.000 0.766 65 P CB 0.856 32.521 31.700 -0.059 0.000 1.226 66 R N -0.349 120.140 120.500 -0.019 0.000 2.570 66 R HA -0.063 4.272 4.340 -0.008 0.000 0.277 66 R C -0.227 176.063 176.300 -0.016 0.000 1.039 66 R CA 1.360 57.453 56.100 -0.011 0.000 1.065 66 R CB 0.056 30.354 30.300 -0.004 0.000 0.964 66 R HN 0.296 8.558 8.270 -0.014 0.000 0.428 67 S N 1.373 117.064 115.700 -0.016 0.000 2.682 67 S HA 0.040 4.501 4.470 -0.015 0.000 0.280 67 S C -1.675 172.916 174.600 -0.016 0.000 1.207 67 S CA -0.561 57.628 58.200 -0.017 0.000 0.987 67 S CB 0.877 64.063 63.200 -0.023 0.000 1.263 67 S HN 0.113 8.415 8.310 -0.013 0.000 0.494 68 Q N -0.647 119.143 119.800 -0.017 0.000 2.404 68 Q HA 0.186 4.517 4.340 -0.015 0.000 0.368 68 Q C 0.284 176.272 176.000 -0.020 0.000 0.939 68 Q CA 0.201 55.995 55.803 -0.016 0.000 1.099 68 Q CB -0.282 28.448 28.738 -0.013 0.000 1.284 68 Q HN 0.160 8.419 8.270 -0.018 0.000 0.421 69 E N 0.804 120.990 120.200 -0.024 0.000 2.720 69 E HA 0.001 4.335 4.350 -0.027 0.000 0.260 69 E C -0.577 176.002 176.600 -0.035 0.000 0.967 69 E CA 0.177 56.559 56.400 -0.030 0.000 1.055 69 E CB 0.496 30.175 29.700 -0.034 0.000 2.411 69 E HN -0.176 8.104 8.360 -0.024 0.065 0.570 70 E N 0.839 121.012 120.200 -0.044 0.000 2.280 70 E HA 0.333 4.651 4.350 -0.053 0.000 0.264 70 E C -1.666 174.909 176.600 -0.042 0.000 1.064 70 E CA -1.615 54.752 56.400 -0.055 0.000 0.900 70 E CB 0.524 30.172 29.700 -0.087 0.000 1.123 70 E HN 0.080 8.413 8.360 -0.045 0.000 0.418 71 P HA 0.035 4.444 4.420 -0.018 0.000 0.277 71 P C -0.246 177.044 177.300 -0.017 0.000 1.271 71 P CA -0.441 62.644 63.100 -0.026 0.000 0.795 71 P CB 0.664 32.349 31.700 -0.025 0.000 1.101 72 G N -2.039 106.761 108.800 0.000 0.000 2.539 72 G HA2 -0.178 3.798 3.960 0.026 0.000 0.686 72 G HA3 -0.178 3.801 3.960 0.030 0.000 0.686 72 G C -1.013 173.902 174.900 0.025 0.000 1.258 72 G CA -0.673 44.440 45.100 0.021 0.000 0.846 72 G HN -0.201 8.089 8.290 -0.000 0.000 0.647 73 K N 0.570 120.991 120.400 0.035 0.000 2.861 73 K HA 0.305 4.638 4.320 0.022 0.000 0.210 73 K C -0.468 176.156 176.600 0.041 0.000 1.112 73 K CA -0.159 56.146 56.287 0.030 0.000 1.076 73 K CB -0.087 32.428 32.500 0.025 0.000 0.853 73 K HN 0.208 8.485 8.250 0.044 0.000 0.463 74 G N -0.555 108.278 108.800 0.055 0.000 2.649 74 G HA2 0.165 4.157 3.960 0.054 0.000 0.290 74 G HA3 0.165 4.172 3.960 0.078 0.000 0.290 74 G C -1.905 173.041 174.900 0.076 0.000 1.426 74 G CA -0.270 44.870 45.100 0.067 0.000 0.794 74 G HN -0.643 7.617 8.290 0.058 0.065 0.483 75 S N -0.173 115.574 115.700 0.077 0.000 2.586 75 S HA 0.231 4.971 4.470 -0.019 -0.281 0.274 75 S C -1.280 173.365 174.600 0.076 0.000 1.281 75 S CA -0.279 57.934 58.200 0.022 0.000 1.035 75 S CB 1.209 64.408 63.200 -0.002 0.000 0.962 75 S HN -0.117 8.248 8.310 0.092 0.000 0.512 76 F N 3.968 123.814 119.950 -0.174 0.000 2.529 76 F HA 0.221 4.815 4.527 0.113 0.000 0.320 76 F C -2.302 173.387 175.800 -0.185 0.000 1.118 76 F CA -0.354 57.615 58.000 -0.052 0.000 0.915 76 F CB 3.931 42.918 39.000 -0.021 0.000 1.161 76 F HN -0.470 7.877 8.300 -0.043 -0.073 0.445 77 W N 6.917 128.056 121.300 -0.268 0.000 2.282 77 W HA 0.312 5.136 4.660 0.178 -0.057 0.322 77 W C -1.419 175.199 176.519 0.164 0.000 1.011 77 W CA -1.419 55.933 57.345 0.011 0.000 1.392 77 W CB 0.291 29.665 29.460 -0.144 0.000 1.215 77 W HN 0.243 8.232 8.180 -0.319 0.000 0.394 78 R N 2.349 123.175 120.500 0.543 0.000 2.608 78 R HA 0.185 4.871 4.340 0.577 0.000 0.255 78 R C -1.323 175.232 176.300 0.426 0.000 1.086 78 R CA -1.694 54.716 56.100 0.517 0.000 1.125 78 R CB 3.539 34.075 30.300 0.393 0.000 1.193 78 R HN -0.495 8.076 8.270 0.439 -0.038 0.553 79 I N 0.514 121.271 120.570 0.311 0.000 2.365 79 I HA -0.062 4.199 4.170 0.151 0.000 0.291 79 I C -0.800 175.369 176.117 0.086 0.000 1.004 79 I CA -0.592 60.813 61.300 0.175 0.000 1.311 79 I CB 0.714 38.792 38.000 0.130 0.000 1.401 79 I HN -0.355 8.028 8.210 0.288 0.000 0.491 80 D N 9.337 129.753 120.400 0.026 0.000 2.358 80 D HA 0.286 4.951 4.640 0.042 0.000 0.244 80 D C -0.340 175.964 176.300 0.006 0.000 1.163 80 D CA -1.534 52.481 54.000 0.024 0.000 0.945 80 D CB 0.986 41.797 40.800 0.018 0.000 1.152 80 D HN -0.399 7.953 8.370 -0.031 0.000 0.451 81 P HA -0.026 4.396 4.420 0.004 0.000 0.242 81 P C -1.460 175.838 177.300 -0.002 0.000 1.197 81 P CA 0.289 63.392 63.100 0.004 0.000 0.765 81 P CB 0.115 31.820 31.700 0.008 0.000 0.936 82 A N -4.630 118.189 122.820 -0.001 0.000 2.585 82 A HA 0.246 4.564 4.320 -0.003 0.000 0.281 82 A C -1.539 176.055 177.584 0.016 0.000 0.945 82 A CA -0.300 51.740 52.037 0.004 0.000 1.031 82 A CB 0.036 19.042 19.000 0.010 0.000 1.221 82 A HN -0.015 8.037 8.150 0.001 0.099 0.496 83 S N -1.034 114.654 115.700 -0.020 0.000 3.448 83 S HA 0.155 4.700 4.470 0.125 0.000 0.254 83 S C 0.897 175.316 174.600 -0.302 0.000 1.102 83 S CA 0.909 59.091 58.200 -0.030 0.000 0.797 83 S CB 1.728 64.948 63.200 0.032 0.000 0.891 83 S HN -0.509 7.775 8.310 -0.043 0.000 0.474 84 E N 3.574 123.626 120.200 -0.248 0.000 2.059 84 E HA -0.560 3.613 4.350 -0.295 0.000 0.237 84 E C 1.692 178.122 176.600 -0.282 0.000 1.023 84 E CA 3.748 60.001 56.400 -0.246 0.000 0.918 84 E CB -0.050 29.592 29.700 -0.097 0.000 0.824 84 E HN -0.730 7.535 8.360 -0.158 0.000 0.534 85 S N -0.517 115.081 115.700 -0.171 0.000 2.432 85 S HA -0.390 3.993 4.470 -0.144 0.000 0.243 85 S C 2.187 176.657 174.600 -0.218 0.000 1.069 85 S CA 2.882 60.990 58.200 -0.154 0.000 1.047 85 S CB -0.504 62.649 63.200 -0.079 0.000 0.854 85 S HN 0.381 8.623 8.310 -0.114 0.000 0.474 86 K N 1.509 121.752 120.400 -0.260 0.000 2.007 86 K HA -0.167 4.066 4.320 -0.144 0.000 0.206 86 K C 2.304 178.613 176.600 -0.484 0.000 1.047 86 K CA 2.775 58.904 56.287 -0.263 0.000 0.937 86 K CB 0.176 32.609 32.500 -0.111 0.000 0.718 86 K HN -0.419 7.536 8.250 -0.248 0.147 0.438 87 L N -3.536 117.127 121.223 -0.933 0.000 2.027 87 L HA -0.178 3.756 4.340 -0.677 0.000 0.206 87 L C 1.812 178.374 176.870 -0.513 0.000 1.074 87 L CA 3.187 57.520 54.840 -0.844 0.000 0.745 87 L CB -0.567 40.917 42.059 -0.957 0.000 0.898 87 L HN -0.284 7.313 8.230 -1.056 0.000 0.433 88 I N -2.616 117.613 120.570 -0.569 0.000 2.502 88 I HA -0.511 3.031 4.170 -1.047 0.000 0.258 88 I C 1.167 176.616 176.117 -1.112 0.000 1.172 88 I CA 2.808 63.515 61.300 -0.987 0.000 1.430 88 I CB -0.834 36.676 38.000 -0.817 0.000 1.086 88 I HN -0.182 7.721 8.210 -0.511 0.000 0.440 89 E N -1.203 118.677 120.200 -0.534 0.000 2.076 89 E HA -0.280 3.940 4.350 -0.217 0.000 0.190 89 E C 1.348 177.857 176.600 -0.151 0.000 0.979 89 E CA 2.685 58.926 56.400 -0.265 0.000 0.807 89 E CB -0.289 29.328 29.700 -0.139 0.000 0.761 89 E HN -0.635 7.295 8.360 -0.448 0.161 0.454 90 Q N -1.954 117.758 119.800 -0.146 0.000 2.451 90 Q HA -0.078 4.267 4.340 0.008 0.000 0.206 90 Q C 0.965 176.967 176.000 0.004 0.000 0.947 90 Q CA 1.701 57.489 55.803 -0.026 0.000 0.937 90 Q CB 0.230 28.990 28.738 0.036 0.000 1.025 90 Q HN -0.431 7.610 8.270 -0.217 0.100 0.511 91 A N -1.537 121.235 122.820 -0.079 0.000 2.140 91 A HA 0.082 4.492 4.320 0.151 0.000 0.209 91 A C 0.023 177.812 177.584 0.341 0.000 1.181 91 A CA 1.386 53.468 52.037 0.074 0.000 0.824 91 A CB 0.928 19.907 19.000 -0.036 0.000 0.879 91 A HN -0.119 7.690 8.150 -0.266 0.182 0.480 92 F N -3.533 116.465 119.950 0.079 0.000 2.676 92 F HA 0.011 4.606 4.527 0.112 0.000 0.300 92 F C -0.039 175.813 175.800 0.086 0.000 1.160 92 F CA -1.915 56.136 58.000 0.086 0.000 1.401 92 F CB -1.257 37.770 39.000 0.045 0.000 1.037 92 F HN -0.844 7.413 8.300 -0.072 0.000 0.522 93 R N -0.260 120.395 120.500 0.260 0.000 2.653 93 R HA 0.142 4.558 4.340 0.127 0.000 0.269 93 R C -0.678 175.660 176.300 0.063 0.000 1.603 93 R CA -1.065 55.116 56.100 0.134 0.000 1.671 93 R CB -0.011 30.342 30.300 0.089 0.000 1.300 93 R HN -0.413 7.896 8.270 0.257 0.115 0.668 94 K N 0.759 121.176 120.400 0.028 0.000 2.410 94 K HA -0.155 4.115 4.320 -0.253 -0.102 0.259 94 K C 0.588 177.091 176.600 -0.161 0.000 1.099 94 K CA 0.683 56.839 56.287 -0.217 0.000 0.844 94 K CB 0.754 32.931 32.500 -0.538 0.000 1.096 94 K HN 0.033 8.353 8.250 0.116 0.000 0.504 95 R N -0.504 119.864 120.500 -0.221 0.000 2.937 95 R HA 0.119 4.403 4.340 -0.095 0.000 0.264 95 R C -0.759 175.470 176.300 -0.118 0.000 1.334 95 R CA 0.471 56.489 56.100 -0.137 0.000 1.516 95 R CB -1.351 28.866 30.300 -0.138 0.000 1.187 95 R HN 0.327 8.394 8.270 -0.340 0.000 0.609 96 R N 2.110 122.558 120.500 -0.085 0.000 2.584 96 R HA 0.160 4.463 4.340 -0.062 0.000 0.218 96 R C -1.394 174.884 176.300 -0.037 0.000 1.396 96 R CA -0.785 55.277 56.100 -0.064 0.000 1.436 96 R CB 0.191 30.446 30.300 -0.074 0.000 1.468 96 R HN 0.018 8.245 8.270 -0.071 0.000 0.776 97 P HA 0.085 4.500 4.420 -0.009 0.000 0.209 97 P C -0.240 177.051 177.300 -0.014 0.000 1.201 97 P CA 0.434 63.525 63.100 -0.015 0.000 0.911 97 P CB 0.441 32.133 31.700 -0.012 0.000 0.758 98 R N 0.000 120.490 120.500 -0.016 0.000 2.786 98 R HA 0.000 4.331 4.340 -0.015 0.000 0.208 98 R CA 0.000 56.091 56.100 -0.014 0.000 0.921 98 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 98 R HN 0.000 8.259 8.270 -0.018 0.000 0.535