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 1hd4_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDVQDcPEc TLQENPFFSQ PGAPILQcMG ccFSRAYPTP LRSKKTMLVQ DATA SEQUENCE KNVTSESTcc VAKSYNRVTV MGGFKVENHT AcHcSTcYYH KS 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 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1 A C 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 P HA 0.332 4.753 4.420 0.002 0.000 0.276 2 P C -1.897 175.404 177.300 0.003 0.000 1.244 2 P CA -0.612 62.489 63.100 0.002 0.000 0.801 2 P CB 0.653 32.355 31.700 0.003 0.000 1.006 3 D N 0.280 120.683 120.400 0.004 0.000 2.087 3 D HA -0.012 4.631 4.640 0.005 0.000 0.064 3 D C -1.229 175.075 176.300 0.006 0.000 1.430 3 D CA 0.185 54.188 54.000 0.005 0.000 1.105 3 D CB 0.102 40.905 40.800 0.004 0.000 2.833 3 D HN 0.552 8.925 8.370 0.004 0.000 0.195 4 V N -0.779 119.139 119.914 0.007 0.000 3.285 4 V HA 0.365 4.491 4.120 0.010 0.000 0.302 4 V C -0.913 175.187 176.094 0.010 0.000 1.247 4 V CA -2.396 59.909 62.300 0.009 0.000 1.035 4 V CB 1.347 33.177 31.823 0.010 0.000 1.223 4 V HN -0.382 7.811 8.190 0.005 0.000 0.475 5 Q N 0.186 119.994 119.800 0.014 0.000 2.157 5 Q HA 0.142 4.489 4.340 0.011 0.000 0.229 5 Q C -0.950 175.061 176.000 0.017 0.000 0.827 5 Q CA -0.343 55.469 55.803 0.015 0.000 1.055 5 Q CB 0.255 29.005 28.738 0.019 0.000 1.157 5 Q HN 0.308 8.587 8.270 0.016 0.000 0.482 6 D N -0.854 119.555 120.400 0.015 0.000 3.396 6 D HA -0.381 4.267 4.640 0.013 0.000 0.196 6 D C -0.983 175.335 176.300 0.031 0.000 1.347 6 D CA 1.355 55.365 54.000 0.016 0.000 1.106 6 D CB -0.315 40.489 40.800 0.007 0.000 0.619 6 D HN -0.159 8.151 8.370 0.012 0.067 0.728 7 c N 3.225 121.850 118.600 0.043 0.000 2.654 7 c HA 0.382 4.990 4.570 0.064 0.000 0.315 7 c C -2.304 171.859 174.090 0.122 0.000 1.054 7 c CA -3.340 53.033 56.329 0.073 0.000 1.419 7 c CB -1.098 41.458 42.510 0.078 0.000 1.889 7 c HN 0.025 8.274 8.230 0.032 0.000 0.447 8 P HA -0.089 4.426 4.420 0.159 0.000 0.317 8 P C -1.473 176.020 177.300 0.322 0.000 1.427 8 P CA -0.117 63.089 63.100 0.176 0.000 0.820 8 P CB 1.048 32.818 31.700 0.116 0.000 1.894 9 E N -3.535 116.811 120.200 0.244 0.000 2.299 9 E HA 0.148 4.685 4.350 -0.016 -0.196 0.265 9 E C -0.833 175.756 176.600 -0.019 0.000 0.911 9 E CA -3.014 53.435 56.400 0.082 0.000 0.789 9 E CB 2.602 32.342 29.700 0.068 0.000 1.246 9 E HN -0.134 8.333 8.360 0.179 0.000 0.427 10 c N 5.074 123.603 118.600 -0.119 0.000 2.693 10 c HA -0.055 4.627 4.570 -0.030 -0.130 0.393 10 c C -0.483 173.593 174.090 -0.024 0.000 1.348 10 c CA 1.239 57.528 56.329 -0.067 0.000 1.508 10 c CB -2.715 39.730 42.510 -0.107 0.000 2.295 10 c HN 0.557 8.672 8.230 -0.251 -0.036 0.605 11 T N 6.512 121.078 114.554 0.020 0.000 2.555 11 T HA 0.119 4.496 4.350 0.045 0.000 0.234 11 T C -1.837 172.911 174.700 0.079 0.000 0.837 11 T CA -1.479 60.650 62.100 0.047 0.000 1.163 11 T CB 1.752 70.648 68.868 0.048 0.000 1.556 11 T HN -0.322 7.933 8.240 0.025 0.000 0.520 12 L N 0.025 121.295 121.223 0.078 0.000 2.322 12 L HA 0.243 4.728 4.340 0.098 -0.086 0.281 12 L C -0.318 176.576 176.870 0.040 0.000 1.014 12 L CA -0.444 54.441 54.840 0.074 0.000 0.815 12 L CB 1.509 43.615 42.059 0.078 0.000 1.247 12 L HN 0.126 8.395 8.230 0.066 0.000 0.421 13 Q N 3.055 122.867 119.800 0.020 0.000 2.823 13 Q HA -0.045 4.315 4.340 0.032 0.000 0.370 13 Q C -0.892 175.122 176.000 0.023 0.000 1.110 13 Q CA -1.611 54.207 55.803 0.024 0.000 0.990 13 Q CB -1.384 27.370 28.738 0.026 0.000 1.383 13 Q HN 0.356 8.516 8.270 0.004 0.113 0.430 14 E N 0.428 120.641 120.200 0.021 0.000 2.396 14 E HA -0.559 3.952 4.350 0.014 -0.153 0.348 14 E C -0.007 176.626 176.600 0.055 0.000 0.669 14 E CA 0.878 57.295 56.400 0.030 0.000 1.277 14 E CB -0.043 29.680 29.700 0.037 0.000 0.570 14 E HN -0.709 7.567 8.360 0.022 0.097 0.433 15 N N 6.891 125.633 118.700 0.070 0.000 2.315 15 N HA -0.159 4.659 4.740 0.130 0.000 0.270 15 N C -1.127 174.482 175.510 0.165 0.000 1.329 15 N CA 0.020 53.154 53.050 0.141 0.000 0.860 15 N CB 0.355 38.967 38.487 0.209 0.000 1.095 15 N HN 0.329 8.626 8.380 0.041 0.107 0.487 16 P HA 0.201 4.675 4.420 0.089 0.000 0.255 16 P C -1.630 175.760 177.300 0.150 0.000 1.357 16 P CA 0.703 63.877 63.100 0.123 0.000 0.839 16 P CB -0.528 31.232 31.700 0.101 0.000 1.356 17 F N -1.392 118.582 119.950 0.040 0.000 2.347 17 F HA -0.033 4.465 4.527 -0.049 0.000 0.266 17 F C -0.133 175.672 175.800 0.008 0.000 0.884 17 F CA 0.929 58.919 58.000 -0.016 0.000 1.123 17 F CB 1.819 40.774 39.000 -0.075 0.000 1.098 17 F HN -0.605 7.921 8.300 0.325 -0.031 0.803 18 F N 1.194 121.373 119.950 0.381 0.000 2.502 18 F HA -0.134 4.564 4.527 0.285 0.000 0.298 18 F C 0.096 175.948 175.800 0.087 0.000 1.111 18 F CA 0.766 58.910 58.000 0.241 0.000 1.445 18 F CB 0.950 40.065 39.000 0.192 0.000 1.081 18 F HN -0.914 7.991 8.300 0.627 -0.229 0.558 19 S N 0.699 116.563 115.700 0.273 0.000 3.219 19 S HA -0.242 4.480 4.470 0.163 -0.154 0.278 19 S C -0.334 174.324 174.600 0.096 0.000 1.024 19 S CA 0.323 58.615 58.200 0.154 0.000 1.528 19 S CB -1.786 61.469 63.200 0.092 0.000 1.548 19 S HN -0.600 7.817 8.310 0.262 0.051 0.596 20 Q N 4.234 124.118 119.800 0.140 0.000 2.195 20 Q HA 0.514 4.865 4.340 0.018 0.000 0.250 20 Q C -1.717 174.320 176.000 0.062 0.000 0.988 20 Q CA -3.276 52.572 55.803 0.074 0.000 0.911 20 Q CB 0.526 29.319 28.738 0.092 0.000 1.258 20 Q HN 0.747 9.030 8.270 0.231 0.126 0.475 21 P HA -0.203 4.232 4.420 0.024 0.000 0.235 21 P C -1.087 176.236 177.300 0.038 0.000 1.670 21 P CA 0.853 63.970 63.100 0.027 0.000 1.017 21 P CB -2.053 29.654 31.700 0.013 0.000 1.945 22 G N -1.161 107.669 108.800 0.050 0.000 3.272 22 G HA2 -0.163 3.827 3.960 0.050 0.000 0.219 22 G HA3 -0.163 3.819 3.960 0.036 0.000 0.219 22 G C -1.594 173.342 174.900 0.060 0.000 0.952 22 G CA 0.103 45.233 45.100 0.049 0.000 0.833 22 G HN 0.501 8.757 8.290 0.055 0.067 0.608 23 A N 0.614 123.488 122.820 0.090 0.000 2.599 23 A HA 0.435 4.774 4.320 0.032 0.000 0.281 23 A C -3.377 174.274 177.584 0.112 0.000 1.137 23 A CA -1.492 50.598 52.037 0.088 0.000 0.767 23 A CB 1.309 20.395 19.000 0.144 0.000 1.266 23 A HN -0.075 8.001 8.150 0.101 0.135 0.420 24 P HA 0.389 4.867 4.420 0.096 0.000 0.203 24 P C -1.751 175.563 177.300 0.023 0.000 1.874 24 P CA -1.589 61.546 63.100 0.058 0.000 1.058 24 P CB -1.122 30.602 31.700 0.040 0.000 1.848 25 I N -0.101 120.471 120.570 0.003 0.000 3.696 25 I HA -0.105 4.291 4.170 -0.140 -0.309 0.225 25 I C 0.826 176.933 176.117 -0.017 0.000 1.383 25 I CA 1.459 62.719 61.300 -0.066 0.000 1.099 25 I CB 0.016 37.964 38.000 -0.087 0.000 1.489 25 I HN -0.650 7.539 8.210 0.051 0.052 0.798 26 L N -1.605 119.578 121.223 -0.066 0.000 2.459 26 L HA 0.281 4.639 4.340 -0.039 -0.042 0.238 26 L C -1.371 175.377 176.870 -0.203 0.000 1.152 26 L CA -0.794 53.985 54.840 -0.101 0.000 1.091 26 L CB 1.698 43.688 42.059 -0.116 0.000 1.596 26 L HN -0.343 7.876 8.230 -0.102 -0.050 0.422 27 Q N -2.067 117.535 119.800 -0.330 0.000 4.109 27 Q HA -0.104 3.726 4.340 -0.849 0.000 0.112 27 Q C -1.383 174.536 176.000 -0.134 0.000 0.839 27 Q CA -0.379 55.187 55.803 -0.396 0.000 1.022 27 Q CB 0.413 29.060 28.738 -0.152 0.000 1.438 27 Q HN -0.006 8.114 8.270 -0.250 0.000 0.544 28 c N 2.019 120.642 118.600 0.039 0.000 0.733 28 c HA -0.399 4.486 4.570 0.234 -0.175 0.535 28 c C 1.362 175.509 174.090 0.094 0.000 1.240 28 c CA 2.224 58.703 56.329 0.249 0.000 1.981 28 c CB -1.399 41.326 42.510 0.358 0.000 3.500 28 c HN 0.415 8.550 8.230 -0.158 0.000 0.557 29 M N 8.944 128.581 119.600 0.063 0.000 2.697 29 M HA -0.272 4.366 4.480 0.033 -0.138 0.276 29 M C 0.404 176.719 176.300 0.025 0.000 1.078 29 M CA 2.682 58.005 55.300 0.038 0.000 1.079 29 M CB 1.014 33.636 32.600 0.037 0.000 1.207 29 M HN 0.812 9.056 8.290 0.071 0.089 0.506 30 G N -3.636 105.171 108.800 0.012 0.000 2.403 30 G HA2 -0.268 3.687 3.960 -0.007 0.000 0.393 30 G HA3 -0.268 3.674 3.960 -0.030 0.000 0.393 30 G C -1.342 173.553 174.900 -0.009 0.000 1.106 30 G CA -0.618 44.475 45.100 -0.010 0.000 1.305 30 G HN -0.402 7.896 8.290 0.013 0.000 0.628 31 c N 1.427 120.013 118.600 -0.024 0.000 3.034 31 c HA 0.105 4.681 4.570 0.009 0.000 0.292 31 c C 0.226 174.286 174.090 -0.049 0.000 1.956 31 c CA -0.463 55.869 56.329 0.005 0.000 1.141 31 c CB -0.850 41.695 42.510 0.058 0.000 2.091 31 c HN 0.152 8.429 8.230 -0.053 -0.079 0.631 32 c N 5.522 123.998 118.600 -0.206 0.000 3.684 32 c HA -0.045 3.990 4.570 -0.937 -0.027 0.584 32 c C -0.791 172.958 174.090 -0.569 0.000 1.130 32 c CA 0.159 56.131 56.329 -0.595 0.000 1.194 32 c CB -3.374 38.871 42.510 -0.441 0.000 1.457 32 c HN 0.694 8.835 8.230 -0.150 0.000 0.647 33 F N -0.096 119.855 119.950 0.001 0.000 1.985 33 F HA -0.403 4.121 4.527 -0.005 0.000 0.271 33 F C -1.628 174.168 175.800 -0.006 0.000 0.130 33 F CA 0.109 58.106 58.000 -0.004 0.000 0.785 33 F CB -1.579 37.416 39.000 -0.008 0.000 3.515 33 F HN 0.217 8.575 8.300 0.256 0.095 0.374 34 S N 0.885 116.712 115.700 0.212 0.000 2.472 34 S HA 0.090 4.603 4.470 0.071 0.000 0.191 34 S C -0.823 173.819 174.600 0.069 0.000 1.244 34 S CA -0.489 57.769 58.200 0.096 0.000 1.227 34 S CB 0.118 63.356 63.200 0.064 0.000 1.381 34 S HN -0.010 8.455 8.310 0.257 0.000 0.394 35 R N 4.055 124.602 120.500 0.079 0.000 2.590 35 R HA -0.112 4.210 4.340 -0.030 0.000 0.274 35 R C -0.827 175.465 176.300 -0.013 0.000 1.061 35 R CA 0.182 56.282 56.100 -0.001 0.000 1.081 35 R CB 0.536 30.821 30.300 -0.025 0.000 0.984 35 R HN 0.135 8.477 8.270 0.120 0.000 0.448 36 A N 6.114 128.894 122.820 -0.067 0.000 2.842 36 A HA 0.208 4.556 4.320 0.045 0.000 0.339 36 A C -1.306 176.266 177.584 -0.019 0.000 1.177 36 A CA -0.919 51.113 52.037 -0.009 0.000 0.797 36 A CB 0.381 19.382 19.000 0.001 0.000 1.094 36 A HN 0.159 8.238 8.150 -0.119 0.000 0.474 37 Y N 2.943 123.259 120.300 0.026 0.000 2.034 37 Y HA -0.260 4.303 4.550 0.022 0.000 0.269 37 Y C -0.058 175.853 175.900 0.018 0.000 1.125 37 Y CA 3.359 61.473 58.100 0.022 0.000 1.097 37 Y CB -1.835 36.638 38.460 0.021 0.000 0.978 37 Y HN 0.471 8.871 8.280 0.201 0.000 0.480 38 P HA 0.166 4.646 4.420 0.101 0.000 0.338 38 P C -1.130 176.216 177.300 0.075 0.000 1.308 38 P CA -0.637 62.530 63.100 0.112 0.000 0.753 38 P CB 0.191 31.946 31.700 0.091 0.000 1.579 39 T N 0.491 115.078 114.554 0.055 0.000 2.752 39 T HA 0.144 4.516 4.350 0.037 0.000 0.295 39 T C -1.396 173.329 174.700 0.042 0.000 0.923 39 T CA -1.490 60.635 62.100 0.041 0.000 1.112 39 T CB -1.007 67.880 68.868 0.032 0.000 0.884 39 T HN -0.102 8.170 8.240 0.053 0.000 0.525 40 P HA -0.091 4.354 4.420 0.042 0.000 0.260 40 P C -1.465 175.854 177.300 0.032 0.000 1.172 40 P CA 0.603 63.724 63.100 0.035 0.000 0.760 40 P CB 0.285 32.001 31.700 0.027 0.000 0.773 41 L N 4.385 125.629 121.223 0.035 0.000 2.304 41 L HA 0.473 4.830 4.340 0.028 0.000 0.268 41 L C -0.207 176.680 176.870 0.028 0.000 1.010 41 L CA -0.972 53.888 54.840 0.032 0.000 0.813 41 L CB 1.693 43.775 42.059 0.039 0.000 1.315 41 L HN -0.171 8.083 8.230 0.039 0.000 0.445 42 R N -0.498 120.017 120.500 0.026 0.000 3.015 42 R HA 0.360 4.713 4.340 0.021 0.000 0.258 42 R C -0.904 175.411 176.300 0.024 0.000 1.172 42 R CA -1.514 54.599 56.100 0.022 0.000 1.003 42 R CB 0.888 31.198 30.300 0.016 0.000 1.326 42 R HN 0.087 8.373 8.270 0.027 0.000 0.449 43 S N -1.109 114.602 115.700 0.019 0.000 3.974 43 S HA -0.176 4.303 4.470 0.016 0.000 0.641 43 S C -0.604 174.011 174.600 0.025 0.000 0.627 43 S CA 0.355 58.568 58.200 0.021 0.000 1.384 43 S CB -0.044 63.170 63.200 0.024 0.000 0.778 43 S HN 0.081 8.400 8.310 0.015 0.000 0.856 44 K N 4.737 125.146 120.400 0.015 0.000 3.253 44 K HA 0.140 4.474 4.320 0.023 0.000 0.171 44 K C -0.603 175.996 176.600 -0.002 0.000 1.035 44 K CA 0.310 56.604 56.287 0.011 0.000 1.013 44 K CB 0.000 32.501 32.500 0.002 0.000 0.674 44 K HN -0.053 8.202 8.250 0.010 0.000 0.407 45 K N -2.288 118.113 120.400 0.001 0.000 10.858 45 K HA -0.475 3.844 4.320 -0.001 0.000 0.524 45 K C 0.280 176.876 176.600 -0.007 0.000 0.393 45 K CA 1.912 58.197 56.287 -0.004 0.000 1.936 45 K CB -1.228 31.267 32.500 -0.009 0.000 0.765 45 K HN -0.000 8.254 8.250 0.007 0.000 1.211 46 T N -0.043 114.503 114.554 -0.013 0.000 3.807 46 T HA -0.513 3.826 4.350 -0.019 0.000 0.146 46 T C 0.250 174.944 174.700 -0.010 0.000 1.752 46 T CA 2.581 64.672 62.100 -0.014 0.000 0.978 46 T CB -0.230 68.630 68.868 -0.013 0.000 1.051 46 T HN 0.165 8.361 8.240 -0.018 0.033 0.456 47 M N -2.238 117.358 119.600 -0.006 0.000 2.249 47 M HA -0.364 4.115 4.480 -0.002 0.000 0.198 47 M C -1.109 175.188 176.300 -0.005 0.000 0.394 47 M CA 0.659 55.957 55.300 -0.004 0.000 0.427 47 M CB -1.839 30.759 32.600 -0.003 0.000 1.307 47 M HN 0.101 8.388 8.290 -0.005 0.000 0.924 48 L N -3.989 117.230 121.223 -0.005 0.000 2.358 48 L HA 0.425 4.762 4.340 -0.006 0.000 0.268 48 L C -0.845 176.023 176.870 -0.003 0.000 1.032 48 L CA -1.273 53.564 54.840 -0.005 0.000 0.805 48 L CB 1.994 44.048 42.059 -0.008 0.000 1.253 48 L HN -0.644 7.583 8.230 -0.006 0.000 0.452 49 V N -0.657 119.256 119.914 -0.002 0.000 2.707 49 V HA -0.174 3.946 4.120 0.000 0.000 0.291 49 V C 0.650 176.745 176.094 0.001 0.000 1.002 49 V CA 1.096 63.396 62.300 -0.000 0.000 1.200 49 V CB -0.586 31.237 31.823 0.000 0.000 0.854 49 V HN -0.118 8.070 8.190 -0.003 0.000 0.462 50 Q N 7.356 127.156 119.800 0.001 0.000 2.892 50 Q HA -0.161 4.180 4.340 0.002 0.000 0.237 50 Q C -0.264 175.738 176.000 0.003 0.000 1.157 50 Q CA 0.228 56.033 55.803 0.002 0.000 0.939 50 Q CB -2.153 26.587 28.738 0.003 0.000 1.715 50 Q HN 0.384 8.654 8.270 0.001 0.000 0.451 51 K N 2.142 122.544 120.400 0.004 0.000 2.655 51 K HA 0.081 4.404 4.320 0.005 0.000 0.213 51 K C -1.336 175.268 176.600 0.006 0.000 1.126 51 K CA -0.955 55.334 56.287 0.005 0.000 1.076 51 K CB -1.306 31.197 32.500 0.004 0.000 1.644 51 K HN 0.393 8.556 8.250 0.003 0.090 0.523 52 N N -1.172 117.532 118.700 0.007 0.000 2.780 52 N HA -0.377 4.369 4.740 0.010 0.000 0.248 52 N C -1.386 174.130 175.510 0.010 0.000 1.102 52 N CA 1.432 54.487 53.050 0.010 0.000 0.697 52 N CB -0.917 37.577 38.487 0.011 0.000 1.028 52 N HN 0.413 8.796 8.380 0.006 0.000 0.554 53 V N -6.055 113.863 119.914 0.007 0.000 3.157 53 V HA 0.229 4.353 4.120 0.006 0.000 0.361 53 V C -0.940 175.155 176.094 0.002 0.000 1.421 53 V CA -0.780 61.522 62.300 0.004 0.000 1.213 53 V CB -0.230 31.594 31.823 0.002 0.000 1.164 53 V HN -0.145 8.049 8.190 0.006 0.000 0.559 54 T N -1.079 113.478 114.554 0.004 0.000 2.989 54 T HA 0.260 4.611 4.350 0.000 0.000 0.250 54 T C 0.438 175.143 174.700 0.007 0.000 0.981 54 T CA 0.775 62.877 62.100 0.004 0.000 0.980 54 T CB 0.802 69.672 68.868 0.004 0.000 1.133 54 T HN -0.488 7.756 8.240 0.007 0.000 0.489 55 S N 0.822 116.528 115.700 0.010 0.000 2.345 55 S HA -0.176 4.303 4.470 0.015 0.000 0.220 55 S C 0.395 175.006 174.600 0.017 0.000 1.031 55 S CA 1.143 59.351 58.200 0.015 0.000 0.996 55 S CB -0.183 63.027 63.200 0.015 0.000 0.882 55 S HN -0.414 7.902 8.310 0.010 0.000 0.445 56 E N 1.630 121.840 120.200 0.017 0.000 2.680 56 E HA -0.237 4.129 4.350 0.027 0.000 0.278 56 E C -0.443 176.162 176.600 0.009 0.000 1.018 56 E CA 1.186 57.596 56.400 0.016 0.000 0.991 56 E CB 0.658 30.364 29.700 0.009 0.000 1.006 56 E HN -0.161 8.209 8.360 0.017 0.000 0.464 57 S N 4.183 119.888 115.700 0.008 0.000 2.911 57 S HA 0.141 4.611 4.470 0.000 0.000 0.319 57 S C -1.203 173.387 174.600 -0.017 0.000 1.154 57 S CA -0.533 57.670 58.200 0.006 0.000 0.857 57 S CB 1.781 65.003 63.200 0.036 0.000 1.279 57 S HN 0.236 8.552 8.310 0.009 0.000 0.593 58 T N -2.797 111.748 114.554 -0.014 0.000 0.541 58 T HA -0.355 3.976 4.350 -0.031 0.000 0.774 58 T C -1.660 172.992 174.700 -0.080 0.000 0.992 58 T CA 1.023 63.099 62.100 -0.041 0.000 4.077 58 T CB -0.632 68.210 68.868 -0.043 0.000 2.303 58 T HN 0.135 8.378 8.240 0.005 0.000 0.398 59 c N -1.327 117.202 118.600 -0.119 0.000 3.006 59 c HA 0.236 4.727 4.570 -0.131 0.000 0.359 59 c C -0.969 172.977 174.090 -0.240 0.000 1.103 59 c CA -0.976 55.260 56.329 -0.155 0.000 1.286 59 c CB 3.168 45.587 42.510 -0.153 0.000 1.694 59 c HN 0.016 8.284 8.230 -0.119 -0.110 0.511 60 c N 3.103 121.566 118.600 -0.228 0.000 2.298 60 c HA 0.803 5.323 4.570 -0.487 -0.241 0.323 60 c C -0.137 173.791 174.090 -0.269 0.000 1.284 60 c CA -2.001 54.148 56.329 -0.301 0.000 1.577 60 c CB 0.157 42.558 42.510 -0.182 0.000 2.249 60 c HN 0.590 8.720 8.230 -0.167 0.000 0.497 61 V N 5.273 124.966 119.914 -0.368 0.000 2.384 61 V HA 0.120 4.125 4.120 -0.193 0.000 0.257 61 V C -0.608 175.408 176.094 -0.130 0.000 0.969 61 V CA -1.685 60.489 62.300 -0.209 0.000 0.910 61 V CB -0.506 31.243 31.823 -0.123 0.000 1.150 61 V HN 0.104 7.888 8.190 -0.677 0.000 0.481 62 A N 4.252 126.876 122.820 -0.327 0.000 1.539 62 A HA -0.390 3.854 4.320 -0.240 -0.068 0.299 62 A C -0.954 176.688 177.584 0.096 0.000 1.101 62 A CA 1.078 52.927 52.037 -0.313 0.000 1.285 62 A CB -1.204 17.263 19.000 -0.888 0.000 0.879 62 A HN 0.382 8.281 8.150 -0.419 0.000 0.199 63 K N 1.829 122.377 120.400 0.246 0.000 2.160 63 K HA -0.392 3.907 4.320 -0.034 0.000 0.206 63 K C -0.406 176.164 176.600 -0.051 0.000 1.047 63 K CA 1.885 58.190 56.287 0.030 0.000 0.930 63 K CB 0.479 32.864 32.500 -0.193 0.000 0.720 63 K HN 0.681 9.075 8.250 0.280 0.024 0.450 64 S N -2.541 113.136 115.700 -0.039 0.000 2.737 64 S HA 0.187 4.464 4.470 -0.321 0.000 0.269 64 S C -1.748 172.805 174.600 -0.078 0.000 1.150 64 S CA -0.350 57.754 58.200 -0.160 0.000 1.077 64 S CB 1.496 64.612 63.200 -0.141 0.000 1.075 64 S HN -0.709 7.483 8.310 0.009 0.123 0.476 65 Y N 2.544 122.853 120.300 0.015 0.000 2.374 65 Y HA 0.409 5.207 4.550 0.147 -0.160 0.322 65 Y C -0.731 175.201 175.900 0.054 0.000 1.275 65 Y CA -2.429 55.721 58.100 0.083 0.000 1.307 65 Y CB 1.492 40.018 38.460 0.111 0.000 1.282 65 Y HN 0.228 7.979 8.280 -0.882 0.000 0.509 66 N N 0.221 119.059 118.700 0.231 0.000 2.387 66 N HA -0.107 4.675 4.740 0.070 0.000 0.259 66 N C -1.259 174.309 175.510 0.095 0.000 1.369 66 N CA -0.842 52.268 53.050 0.100 0.000 0.867 66 N CB 0.993 39.495 38.487 0.024 0.000 1.341 66 N HN 0.128 8.483 8.380 0.303 0.206 0.495 67 R N -0.960 119.659 120.500 0.199 0.000 3.016 67 R HA -0.243 4.254 4.340 0.079 -0.109 0.206 67 R C -1.295 175.019 176.300 0.023 0.000 0.837 67 R CA 1.704 57.871 56.100 0.111 0.000 0.969 67 R CB -0.080 30.301 30.300 0.134 0.000 0.971 67 R HN -0.262 8.099 8.270 0.369 0.131 0.376 68 V N 0.218 120.117 119.914 -0.025 0.000 2.656 68 V HA 0.153 4.269 4.120 -0.006 0.000 0.312 68 V C -1.845 174.360 176.094 0.186 0.000 1.181 68 V CA -3.249 59.014 62.300 -0.063 0.000 1.250 68 V CB 0.587 32.052 31.823 -0.598 0.000 1.468 68 V HN 0.003 8.187 8.190 -0.010 0.000 0.651 69 T N 3.250 117.897 114.554 0.155 0.000 2.437 69 T HA -0.255 4.372 4.350 0.141 -0.193 0.212 69 T C -0.281 174.566 174.700 0.246 0.000 1.046 69 T CA 2.400 64.600 62.100 0.167 0.000 1.191 69 T CB 0.082 69.015 68.868 0.108 0.000 1.010 69 T HN -0.196 8.104 8.240 0.101 0.000 0.462 70 V N 5.078 125.105 119.914 0.188 0.000 3.285 70 V HA 0.440 4.558 4.120 -0.002 0.000 0.302 70 V C 0.440 176.360 176.094 -0.290 0.000 1.247 70 V CA -2.370 59.905 62.300 -0.042 0.000 1.035 70 V CB 1.824 33.557 31.823 -0.150 0.000 1.223 70 V HN 0.844 9.041 8.190 0.200 0.114 0.475 71 M N -0.753 118.371 119.600 -0.793 0.000 7.319 71 M HA -0.446 3.725 4.480 -0.516 0.000 0.134 71 M C 0.757 176.915 176.300 -0.237 0.000 0.480 71 M CA 2.056 56.914 55.300 -0.737 0.000 1.311 71 M CB -1.181 30.580 32.600 -1.398 0.000 0.421 71 M HN 0.127 7.759 8.290 -1.097 0.000 0.417 72 G N -1.483 107.239 108.800 -0.130 0.000 2.990 72 G HA2 -0.175 3.821 3.960 0.060 0.000 0.206 72 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.206 72 G C -0.274 174.683 174.900 0.096 0.000 1.169 72 G CA -0.038 45.077 45.100 0.026 0.000 0.819 72 G HN 0.185 8.327 8.290 -0.247 0.000 0.517 73 G N -1.215 107.662 108.800 0.128 0.000 2.245 73 G HA2 -0.251 3.756 3.960 0.079 0.000 0.116 73 G HA3 -0.251 3.734 3.960 0.081 0.023 0.116 73 G C -1.406 173.597 174.900 0.172 0.000 1.054 73 G CA -0.479 44.691 45.100 0.118 0.000 0.728 73 G HN 0.072 8.151 8.290 0.077 0.256 0.483 74 F N 2.294 122.170 119.950 -0.123 0.000 2.471 74 F HA -0.089 4.379 4.527 -0.098 0.000 0.365 74 F C -0.422 175.345 175.800 -0.056 0.000 1.095 74 F CA -0.621 57.309 58.000 -0.116 0.000 1.174 74 F CB 0.645 39.521 39.000 -0.206 0.000 1.105 74 F HN 0.470 8.811 8.300 0.318 0.150 0.535 75 K N 7.456 127.856 120.400 0.000 0.000 2.234 75 K HA 0.179 4.522 4.320 0.038 0.000 0.277 75 K C -1.476 175.108 176.600 -0.028 0.000 1.038 75 K CA -0.676 55.607 56.287 -0.006 0.000 0.888 75 K CB 0.740 33.210 32.500 -0.051 0.000 1.091 75 K HN 0.388 8.565 8.250 -0.123 0.000 0.467 76 V N 0.580 120.481 119.914 -0.021 0.000 3.276 76 V HA 0.239 4.258 4.120 -0.169 0.000 0.319 76 V C -0.433 175.584 176.094 -0.129 0.000 1.427 76 V CA -1.743 60.484 62.300 -0.121 0.000 1.102 76 V CB 0.565 32.327 31.823 -0.101 0.000 1.020 76 V HN 0.278 8.474 8.190 0.010 0.000 0.456 77 E N -0.887 119.335 120.200 0.038 0.000 2.170 77 E HA -0.530 3.971 4.350 0.167 -0.051 0.214 77 E C -0.535 176.283 176.600 0.363 0.000 1.344 77 E CA 0.749 57.279 56.400 0.216 0.000 0.714 77 E CB -2.478 27.343 29.700 0.202 0.000 1.112 77 E HN 0.199 8.483 8.360 0.004 0.079 0.350 78 N N -2.599 116.159 118.700 0.097 0.000 3.024 78 N HA -0.457 4.251 4.740 -0.079 -0.016 0.296 78 N C 0.133 175.750 175.510 0.178 0.000 1.053 78 N CA 0.837 53.904 53.050 0.028 0.000 0.866 78 N CB -0.557 37.901 38.487 -0.049 0.000 0.929 78 N HN -0.117 8.238 8.380 0.022 0.037 0.619 79 H N 0.912 120.025 119.070 0.071 0.000 3.223 79 H HA -0.350 4.338 4.556 0.137 -0.049 0.287 79 H C 0.656 176.013 175.328 0.048 0.000 0.910 79 H CA 0.822 56.921 56.048 0.084 0.000 1.406 79 H CB 0.136 29.938 29.762 0.068 0.000 1.377 79 H HN -0.234 8.031 8.280 -0.040 -0.008 0.556 80 T N 1.195 115.843 114.554 0.158 0.000 3.010 80 T HA 0.049 4.439 4.350 0.067 0.000 0.257 80 T C -0.900 173.825 174.700 0.042 0.000 1.020 80 T CA -0.790 61.350 62.100 0.066 0.000 0.938 80 T CB 1.509 70.386 68.868 0.015 0.000 1.049 80 T HN 1.037 9.243 8.240 0.158 0.129 0.522 81 A N -0.533 122.318 122.820 0.051 0.000 2.601 81 A HA 0.102 4.445 4.320 0.038 0.000 0.292 81 A C -2.043 175.577 177.584 0.060 0.000 1.284 81 A CA 0.466 52.522 52.037 0.033 0.000 0.893 81 A CB 0.548 19.541 19.000 -0.012 0.000 1.440 81 A HN -0.596 7.553 8.150 0.076 0.047 0.510 82 c N 2.602 121.241 118.600 0.066 0.000 2.499 82 c HA 0.171 4.825 4.570 0.033 -0.064 0.386 82 c C -0.379 173.774 174.090 0.105 0.000 1.293 82 c CA 0.796 57.157 56.329 0.053 0.000 1.884 82 c CB -0.525 42.006 42.510 0.035 0.000 2.509 82 c HN 0.115 8.387 8.230 0.071 0.000 0.566 83 H N 2.192 121.227 119.070 -0.058 0.000 2.860 83 H HA 0.212 4.741 4.556 -0.045 0.000 0.312 83 H C -1.049 174.246 175.328 -0.056 0.000 0.995 83 H CA -2.338 53.681 56.048 -0.049 0.000 1.311 83 H CB 0.477 30.217 29.762 -0.037 0.000 1.478 83 H HN 0.196 8.553 8.280 0.127 0.000 0.508 84 c N 3.299 121.821 118.600 -0.131 0.000 2.289 84 c HA 0.195 4.787 4.570 -0.246 -0.170 0.340 84 c C -0.647 173.372 174.090 -0.118 0.000 1.152 84 c CA -1.489 54.734 56.329 -0.176 0.000 1.650 84 c CB -2.659 39.753 42.510 -0.164 0.000 2.203 84 c HN 0.880 9.072 8.230 -0.064 0.000 0.511 85 S N 5.629 121.249 115.700 -0.134 0.000 2.604 85 S HA -0.019 4.425 4.470 -0.042 0.000 0.284 85 S C -1.754 172.827 174.600 -0.032 0.000 1.093 85 S CA 0.101 58.273 58.200 -0.048 0.000 1.153 85 S CB 0.157 63.362 63.200 0.009 0.000 1.280 85 S HN 0.658 8.723 8.310 -0.225 0.110 0.441 86 T N -1.163 113.406 114.554 0.024 0.000 3.398 86 T HA -0.303 4.064 4.350 0.029 0.000 0.408 86 T C -0.502 174.204 174.700 0.011 0.000 0.769 86 T CA 1.577 63.696 62.100 0.033 0.000 2.018 86 T CB -2.111 66.801 68.868 0.075 0.000 1.703 86 T HN 0.172 8.433 8.240 0.034 0.000 0.639 87 c N 1.540 120.132 118.600 -0.014 0.000 2.509 87 c HA 0.017 4.523 4.570 -0.106 0.000 0.301 87 c C -0.186 173.854 174.090 -0.083 0.000 1.317 87 c CA 0.670 56.949 56.329 -0.084 0.000 1.667 87 c CB -1.730 40.708 42.510 -0.121 0.000 1.717 87 c HN 0.333 8.570 8.230 0.001 -0.007 0.595 88 Y N -3.652 116.639 120.300 -0.014 0.000 2.965 88 Y HA 0.103 4.680 4.550 0.046 0.000 0.341 88 Y C -1.466 174.403 175.900 -0.052 0.000 1.443 88 Y CA -1.624 56.480 58.100 0.006 0.000 1.101 88 Y CB 1.358 39.822 38.460 0.006 0.000 1.969 88 Y HN -0.811 7.401 8.280 0.094 0.124 0.419 89 Y N -0.728 119.564 120.300 -0.014 0.000 2.536 89 Y HA 0.200 4.435 4.550 -0.525 0.000 0.347 89 Y C -0.500 175.215 175.900 -0.308 0.000 1.000 89 Y CA -0.763 57.158 58.100 -0.297 0.000 1.051 89 Y CB 1.510 39.865 38.460 -0.175 0.000 1.259 89 Y HN 0.038 8.412 8.280 0.158 0.000 0.468 90 H N 1.573 120.656 119.070 0.022 0.000 2.915 90 H HA 0.272 4.832 4.556 0.006 0.000 0.298 90 H C -0.388 174.985 175.328 0.074 0.000 1.516 90 H CA -0.898 55.158 56.048 0.013 0.000 1.480 90 H CB 2.483 32.217 29.762 -0.048 0.000 1.847 90 H HN -0.090 7.456 8.280 -1.223 0.000 0.806 91 K N -0.360 120.166 120.400 0.210 0.000 9.946 91 K HA -0.426 3.944 4.320 0.083 0.000 0.466 91 K C -0.311 176.349 176.600 0.100 0.000 0.475 91 K CA 1.218 57.583 56.287 0.130 0.000 1.661 91 K CB -0.734 31.855 32.500 0.148 0.000 0.801 91 K HN 0.539 8.904 8.250 0.192 0.000 1.159 92 S N 0.000 115.777 115.700 0.128 0.000 2.498 92 S HA 0.000 4.499 4.470 0.048 0.000 0.327 92 S CA 0.000 58.237 58.200 0.061 0.000 1.107 92 S CB 0.000 63.225 63.200 0.042 0.000 0.593 92 S HN 0.000 8.424 8.310 0.195 0.003 0.517