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 1uep_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGYKE LDVHLRRMES GFGFRILGGD EPGQPILIGA VIAMGSADRD DATA SEQUENCE GRLHPGDELV YVDGIPVAGK THRYVIDLMH HAARNGQVNL TVRRKVLSGP DATA SEQUENCE SSG 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 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 S N -1.486 114.212 115.700 -0.003 0.000 3.521 2 S HA -0.183 4.286 4.470 -0.001 0.000 0.328 2 S C 0.739 175.340 174.600 0.001 0.000 1.165 2 S CA 2.128 60.328 58.200 -0.001 0.000 0.941 2 S CB -0.389 62.811 63.200 -0.000 0.000 0.951 2 S HN 0.470 8.777 8.310 -0.004 0.000 0.539 3 S N -1.580 114.120 115.700 -0.001 0.000 2.575 3 S HA 0.381 4.855 4.470 0.006 0.000 0.230 3 S C 0.129 174.730 174.600 0.001 0.000 1.062 3 S CA 0.134 58.335 58.200 0.001 0.000 0.913 3 S CB 1.493 64.692 63.200 -0.001 0.000 0.837 3 S HN 0.007 8.280 8.310 -0.004 0.034 0.487 4 G N 2.360 111.157 108.800 -0.005 0.000 3.353 4 G HA2 -0.124 3.832 3.960 -0.006 0.000 0.682 4 G HA3 -0.124 3.833 3.960 -0.004 0.000 0.682 4 G C -0.490 174.393 174.900 -0.027 0.000 1.192 4 G CA -0.594 44.500 45.100 -0.010 0.000 1.111 4 G HN -0.254 8.032 8.290 -0.007 0.000 0.493 5 S N 0.872 116.557 115.700 -0.026 0.000 2.345 5 S HA -0.103 4.345 4.470 -0.036 0.000 0.220 5 S C 1.079 175.647 174.600 -0.052 0.000 1.031 5 S CA 1.362 59.541 58.200 -0.034 0.000 0.996 5 S CB 0.249 63.434 63.200 -0.024 0.000 0.882 5 S HN 0.135 8.435 8.310 -0.018 0.000 0.445 6 S N -1.795 113.876 115.700 -0.047 0.000 2.572 6 S HA 0.144 4.560 4.470 -0.090 0.000 0.274 6 S C -0.715 173.860 174.600 -0.042 0.000 1.150 6 S CA -0.708 57.457 58.200 -0.058 0.000 0.944 6 S CB 0.976 64.153 63.200 -0.038 0.000 1.071 6 S HN -0.478 7.813 8.310 -0.032 0.000 0.479 7 G N 3.357 112.124 108.800 -0.056 0.000 4.120 7 G HA2 0.123 4.098 3.960 0.024 0.000 0.195 7 G HA3 0.123 4.107 3.960 0.039 0.000 0.195 7 G C -2.614 172.324 174.900 0.064 0.000 1.420 7 G CA 0.972 46.080 45.100 0.013 0.000 0.981 7 G HN 0.120 8.343 8.290 -0.111 0.000 0.496 8 Y N -0.168 120.134 120.300 0.004 0.000 2.570 8 Y HA 0.620 5.250 4.550 0.004 -0.077 0.345 8 Y C -1.889 174.017 175.900 0.009 0.000 1.014 8 Y CA -2.669 55.434 58.100 0.006 0.000 1.063 8 Y CB 3.250 41.712 38.460 0.004 0.000 1.272 8 Y HN -0.541 7.578 8.280 -0.270 0.000 0.477 9 K N 1.832 122.309 120.400 0.128 0.000 2.270 9 K HA 0.371 4.631 4.320 -0.099 0.000 0.255 9 K C -0.849 175.911 176.600 0.266 0.000 0.936 9 K CA -1.354 54.974 56.287 0.068 0.000 0.809 9 K CB 2.449 34.969 32.500 0.034 0.000 1.131 9 K HN -0.112 8.293 8.250 0.258 0.000 0.427 10 E N 2.825 123.162 120.200 0.228 0.000 2.349 10 E HA 0.383 5.018 4.350 0.226 -0.149 0.265 10 E C -0.551 176.116 176.600 0.111 0.000 1.064 10 E CA -0.030 56.497 56.400 0.211 0.000 0.886 10 E CB 1.364 31.205 29.700 0.234 0.000 1.036 10 E HN 0.216 8.644 8.360 0.114 0.000 0.413 11 L N 3.522 124.796 121.223 0.086 0.000 2.409 11 L HA 0.310 4.677 4.340 0.045 0.000 0.272 11 L C -1.243 175.649 176.870 0.038 0.000 0.980 11 L CA -0.544 54.328 54.840 0.053 0.000 0.826 11 L CB 3.400 45.488 42.059 0.047 0.000 1.268 11 L HN 0.710 8.895 8.230 0.091 0.100 0.407 12 D N 3.168 123.583 120.400 0.025 0.000 2.304 12 D HA 0.077 4.724 4.640 0.012 0.000 0.247 12 D C -0.796 175.507 176.300 0.005 0.000 1.089 12 D CA 0.685 54.693 54.000 0.012 0.000 0.910 12 D CB 1.746 42.550 40.800 0.006 0.000 1.199 12 D HN 0.227 8.611 8.370 0.023 0.000 0.426 13 V N 0.943 120.850 119.914 -0.012 0.000 2.462 13 V HA 0.241 4.369 4.120 0.014 0.000 0.288 13 V C -1.680 174.412 176.094 -0.003 0.000 1.020 13 V CA -1.119 61.171 62.300 -0.017 0.000 0.857 13 V CB 2.491 34.269 31.823 -0.075 0.000 1.013 13 V HN -0.127 7.954 8.190 -0.027 0.093 0.431 14 H N 8.640 127.684 119.070 -0.042 0.000 2.652 14 H HA 0.215 4.979 4.556 -0.053 -0.240 0.349 14 H C -0.771 174.554 175.328 -0.005 0.000 1.099 14 H CA 0.261 56.291 56.048 -0.030 0.000 1.417 14 H CB 0.887 30.645 29.762 -0.006 0.000 1.457 14 H HN 0.227 8.601 8.280 0.157 0.000 0.568 15 L N 3.848 124.736 121.223 -0.557 0.000 2.436 15 L HA 0.433 4.710 4.340 -0.105 0.000 0.268 15 L C -1.487 175.180 176.870 -0.339 0.000 0.974 15 L CA -1.436 53.237 54.840 -0.278 0.000 0.826 15 L CB 3.688 45.770 42.059 0.038 0.000 1.291 15 L HN 0.740 8.478 8.230 -0.821 0.000 0.406 16 R N 1.615 122.070 120.500 -0.074 0.000 2.531 16 R HA 0.075 4.463 4.340 0.079 0.000 0.273 16 R C -0.779 175.626 176.300 0.175 0.000 1.070 16 R CA -0.302 55.863 56.100 0.109 0.000 1.112 16 R CB 0.985 31.393 30.300 0.181 0.000 1.049 16 R HN 0.366 8.648 8.270 0.021 0.000 0.508 17 R N 3.204 123.762 120.500 0.096 0.000 2.471 17 R HA 0.155 4.300 4.340 -0.325 0.000 0.292 17 R C -1.579 174.668 176.300 -0.087 0.000 1.192 17 R CA -0.039 55.958 56.100 -0.171 0.000 1.257 17 R CB -0.108 29.999 30.300 -0.321 0.000 1.130 17 R HN 0.278 8.555 8.270 0.139 0.076 0.558 18 M N 2.831 122.391 119.600 -0.066 0.000 2.215 18 M HA 0.067 4.517 4.480 -0.049 0.000 0.391 18 M C 0.043 176.316 176.300 -0.046 0.000 0.914 18 M CA 0.653 55.929 55.300 -0.039 0.000 1.035 18 M CB 1.371 33.973 32.600 0.003 0.000 1.944 18 M HN 0.313 8.561 8.290 -0.070 0.000 0.656 19 E N -0.906 119.257 120.200 -0.062 0.000 3.441 19 E HA 0.097 4.423 4.350 -0.041 0.000 0.195 19 E C 0.128 176.683 176.600 -0.074 0.000 1.172 19 E CA 0.777 57.148 56.400 -0.049 0.000 1.457 19 E CB 1.136 30.823 29.700 -0.022 0.000 1.388 19 E HN 0.055 8.362 8.360 -0.088 0.000 0.551 20 S N -1.221 114.422 115.700 -0.096 0.000 2.649 20 S HA 0.158 4.557 4.470 -0.118 0.000 0.246 20 S C -0.866 173.598 174.600 -0.225 0.000 1.057 20 S CA -0.224 57.902 58.200 -0.123 0.000 1.051 20 S CB 1.982 65.136 63.200 -0.076 0.000 1.018 20 S HN -0.031 8.227 8.310 -0.086 0.000 0.569 21 G N 1.534 110.132 108.800 -0.336 0.000 2.417 21 G HA2 -0.238 3.052 3.960 -1.117 0.000 0.291 21 G HA3 -0.238 3.265 3.960 -0.762 0.000 0.291 21 G C -0.287 174.185 174.900 -0.713 0.000 1.094 21 G CA 0.094 44.715 45.100 -0.798 0.000 1.146 21 G HN -0.056 8.089 8.290 -0.242 0.000 0.519 22 F N -3.246 116.687 119.950 -0.029 0.000 2.183 22 F HA -0.250 4.342 4.527 0.109 0.000 0.515 22 F C -0.176 175.600 175.800 -0.040 0.000 1.279 22 F CA -1.259 56.759 58.000 0.029 0.000 1.650 22 F CB -2.255 36.789 39.000 0.073 0.000 2.628 22 F HN -0.504 7.766 8.300 -0.051 0.000 0.728 23 G N 2.648 111.571 108.800 0.206 0.000 3.455 23 G HA2 0.030 4.010 3.960 0.033 0.000 0.250 23 G HA3 0.030 4.050 3.960 0.099 0.000 0.250 23 G C -1.355 173.664 174.900 0.199 0.000 1.071 23 G CA -0.614 44.555 45.100 0.116 0.000 1.812 23 G HN 0.412 8.906 8.290 0.241 -0.060 0.643 24 F N -2.486 117.510 119.950 0.076 0.000 2.664 24 F HA 0.853 5.515 4.527 0.040 -0.111 0.329 24 F C -2.120 173.716 175.800 0.061 0.000 1.090 24 F CA -3.308 54.724 58.000 0.054 0.000 0.978 24 F CB 3.236 42.259 39.000 0.037 0.000 1.378 24 F HN -0.337 7.821 8.300 -0.126 0.067 0.495 25 R N -1.172 119.459 120.500 0.218 0.000 2.817 25 R HA 0.331 4.600 4.340 -0.118 0.000 0.268 25 R C -2.464 174.024 176.300 0.312 0.000 1.027 25 R CA -1.788 54.375 56.100 0.105 0.000 0.928 25 R CB 4.485 34.823 30.300 0.063 0.000 1.228 25 R HN 0.387 8.907 8.270 0.417 0.000 0.469 26 I N -1.853 118.864 120.570 0.246 0.000 2.571 26 I HA 0.288 4.676 4.170 0.262 -0.061 0.289 26 I C -1.967 174.324 176.117 0.289 0.000 1.115 26 I CA -0.915 60.552 61.300 0.279 0.000 1.045 26 I CB 1.491 39.668 38.000 0.294 0.000 1.238 26 I HN 0.151 8.470 8.210 0.182 0.000 0.424 27 L N 3.752 125.111 121.223 0.227 0.000 2.251 27 L HA 0.561 4.988 4.340 0.144 0.000 0.244 27 L C 0.714 177.658 176.870 0.124 0.000 1.095 27 L CA -1.408 53.523 54.840 0.151 0.000 0.910 27 L CB 3.456 45.558 42.059 0.073 0.000 1.516 27 L HN -0.072 8.269 8.230 0.186 0.000 0.429 28 G N -2.345 106.483 108.800 0.047 0.000 2.539 28 G HA2 -0.417 3.549 3.960 0.011 0.000 0.256 28 G HA3 -0.417 3.693 3.960 0.041 -0.126 0.256 28 G C -0.040 174.896 174.900 0.060 0.000 1.233 28 G CA -0.272 44.850 45.100 0.037 0.000 0.936 28 G HN 0.071 8.362 8.290 0.001 0.000 0.571 29 G N -0.371 108.460 108.800 0.051 0.000 2.321 29 G HA2 -0.511 3.617 3.960 0.021 0.000 0.287 29 G HA3 -0.511 3.507 3.960 0.097 0.000 0.287 29 G C 0.178 175.110 174.900 0.054 0.000 1.018 29 G CA 1.048 46.182 45.100 0.057 0.000 0.855 29 G HN 0.148 8.352 8.290 0.031 0.104 0.507 30 D N -1.441 118.973 120.400 0.024 0.000 2.194 30 D HA -0.181 4.471 4.640 0.021 0.000 0.204 30 D C -0.675 175.632 176.300 0.012 0.000 0.964 30 D CA 1.389 55.397 54.000 0.012 0.000 0.846 30 D CB 0.684 41.479 40.800 -0.009 0.000 0.962 30 D HN 0.297 8.653 8.370 0.013 0.022 0.490 31 E N -3.397 116.805 120.200 0.003 0.000 2.235 31 E HA 0.378 4.729 4.350 0.002 0.000 0.265 31 E C -2.202 174.390 176.600 -0.013 0.000 0.940 31 E CA -3.905 52.493 56.400 -0.003 0.000 0.819 31 E CB 1.196 30.891 29.700 -0.009 0.000 1.206 31 E HN -0.444 7.886 8.360 0.000 0.029 0.409 32 P HA -0.145 4.341 4.420 -0.056 -0.099 0.268 32 P C -0.281 176.984 177.300 -0.060 0.000 1.485 32 P CA -0.001 63.071 63.100 -0.046 0.000 1.102 32 P CB -1.043 30.631 31.700 -0.043 0.000 1.501 33 G N 4.996 113.755 108.800 -0.068 0.000 2.227 33 G HA2 -0.264 3.720 3.960 -0.090 0.000 0.168 33 G HA3 -0.264 3.658 3.960 -0.064 0.000 0.168 33 G C -0.198 174.670 174.900 -0.053 0.000 1.006 33 G CA -0.437 44.621 45.100 -0.070 0.000 0.684 33 G HN -0.155 8.096 8.290 -0.064 0.000 0.489 34 Q N 1.334 121.111 119.800 -0.038 0.000 2.474 34 Q HA 0.213 4.535 4.340 -0.031 0.000 0.256 34 Q C -1.017 174.963 176.000 -0.034 0.000 1.048 34 Q CA -1.198 54.588 55.803 -0.029 0.000 0.922 34 Q CB -0.153 28.576 28.738 -0.015 0.000 1.288 34 Q HN -0.135 8.013 8.270 -0.033 0.102 0.484 35 P HA 0.054 4.442 4.420 -0.053 0.000 0.271 35 P C -1.550 175.742 177.300 -0.015 0.000 1.218 35 P CA -0.109 62.970 63.100 -0.035 0.000 0.780 35 P CB 0.474 32.154 31.700 -0.034 0.000 0.901 36 I N 3.725 124.283 120.570 -0.020 0.000 2.502 36 I HA 0.313 4.506 4.170 0.038 0.000 0.276 36 I C -1.042 175.075 176.117 0.001 0.000 1.057 36 I CA -1.251 60.054 61.300 0.009 0.000 1.163 36 I CB 0.419 38.425 38.000 0.010 0.000 1.288 36 I HN 0.341 8.524 8.210 -0.044 0.000 0.479 37 L N 5.377 126.610 121.223 0.018 0.000 2.322 37 L HA 0.469 4.982 4.340 0.002 -0.172 0.279 37 L C 0.096 176.996 176.870 0.050 0.000 1.036 37 L CA -1.792 53.059 54.840 0.019 0.000 0.807 37 L CB 1.560 43.630 42.059 0.018 0.000 1.226 37 L HN 0.159 8.406 8.230 0.028 0.000 0.433 38 I N 2.322 122.921 120.570 0.047 0.000 2.792 38 I HA -0.247 3.989 4.170 0.110 0.000 0.284 38 I C 1.780 177.963 176.117 0.111 0.000 1.166 38 I CA 0.694 62.044 61.300 0.084 0.000 1.375 38 I CB -1.991 36.037 38.000 0.047 0.000 1.421 38 I HN 0.681 8.783 8.210 0.022 0.121 0.544 39 G N 9.691 118.579 108.800 0.147 0.000 2.513 39 G HA2 -0.286 3.733 3.960 0.098 0.000 0.219 39 G HA3 -0.286 3.794 3.960 0.145 -0.033 0.219 39 G C -1.146 173.817 174.900 0.105 0.000 1.160 39 G CA 1.300 46.475 45.100 0.124 0.000 0.767 39 G HN 0.345 8.691 8.290 0.194 0.061 0.571 40 A N -4.003 118.894 122.820 0.128 0.000 2.601 40 A HA 0.207 4.582 4.320 0.090 0.000 0.291 40 A C -2.525 175.141 177.584 0.136 0.000 1.075 40 A CA -0.344 51.757 52.037 0.106 0.000 0.671 40 A CB 2.185 21.232 19.000 0.078 0.000 1.277 40 A HN -0.737 7.505 8.150 0.177 0.014 0.417 41 V N -0.062 119.917 119.914 0.107 0.000 2.435 41 V HA 0.231 4.445 4.120 0.156 0.000 0.290 41 V C -0.614 175.527 176.094 0.078 0.000 1.030 41 V CA -1.322 61.041 62.300 0.106 0.000 0.881 41 V CB 1.639 33.502 31.823 0.067 0.000 0.983 41 V HN 0.093 8.335 8.190 0.087 0.000 0.445 42 I N 6.858 127.474 120.570 0.076 0.000 2.483 42 I HA -0.100 4.093 4.170 0.038 0.000 0.291 42 I C -0.440 175.700 176.117 0.038 0.000 1.112 42 I CA -1.615 59.713 61.300 0.046 0.000 1.350 42 I CB -2.112 35.908 38.000 0.033 0.000 1.419 42 I HN 0.604 8.762 8.210 0.102 0.114 0.523 43 A N 8.933 131.772 122.820 0.032 0.000 2.546 43 A HA -0.247 4.090 4.320 0.028 0.000 0.243 43 A C -0.324 177.273 177.584 0.021 0.000 1.063 43 A CA 1.091 53.144 52.037 0.027 0.000 0.757 43 A CB -0.052 18.964 19.000 0.026 0.000 0.991 43 A HN 0.411 8.581 8.150 0.032 0.000 0.503 44 M N -3.453 116.158 119.600 0.019 0.000 2.891 44 M HA -0.538 3.951 4.480 0.015 0.000 0.178 44 M C 0.027 176.337 176.300 0.017 0.000 0.649 44 M CA 1.795 57.104 55.300 0.016 0.000 0.675 44 M CB -1.846 30.762 32.600 0.013 0.000 2.440 44 M HN 0.162 8.757 8.290 0.019 -0.293 0.288 45 G N -4.251 104.562 108.800 0.021 0.000 2.588 45 G HA2 0.103 4.071 3.960 0.013 0.000 0.281 45 G HA3 0.103 4.078 3.960 0.025 0.000 0.281 45 G C -0.247 174.675 174.900 0.035 0.000 1.236 45 G CA -1.016 44.098 45.100 0.023 0.000 0.969 45 G HN -0.359 7.741 8.290 0.025 0.205 0.504 46 S N -0.489 115.234 115.700 0.040 0.000 2.537 46 S HA -0.285 4.210 4.470 0.042 0.000 0.240 46 S C 0.101 174.754 174.600 0.088 0.000 0.981 46 S CA 2.263 60.496 58.200 0.054 0.000 0.948 46 S CB -0.507 62.718 63.200 0.042 0.000 0.759 46 S HN 0.637 8.961 8.310 0.023 0.000 0.531 47 A N -1.620 121.262 122.820 0.103 0.000 1.920 47 A HA -0.091 4.288 4.320 0.097 0.000 0.209 47 A C 0.857 178.465 177.584 0.041 0.000 1.229 47 A CA 1.766 53.863 52.037 0.100 0.000 0.671 47 A CB 0.245 19.345 19.000 0.166 0.000 0.886 47 A HN 0.124 8.227 8.150 0.088 0.100 0.461 48 D N -0.269 120.149 120.400 0.031 0.000 2.123 48 D HA -0.325 4.293 4.640 -0.037 0.000 0.196 48 D C 1.843 178.142 176.300 -0.001 0.000 0.992 48 D CA 3.362 57.360 54.000 -0.002 0.000 0.833 48 D CB 0.186 40.992 40.800 0.011 0.000 0.954 48 D HN -0.446 7.954 8.370 0.050 0.000 0.455 49 R N -3.215 117.295 120.500 0.016 0.000 2.189 49 R HA -0.178 4.170 4.340 0.013 0.000 0.223 49 R C 1.378 177.690 176.300 0.021 0.000 1.092 49 R CA 2.264 58.375 56.100 0.018 0.000 0.989 49 R CB -0.257 30.057 30.300 0.023 0.000 0.876 49 R HN -0.001 8.284 8.270 0.025 0.000 0.457 50 D N -1.787 118.629 120.400 0.026 0.000 2.277 50 D HA -0.046 4.616 4.640 0.037 0.000 0.208 50 D C -0.055 176.250 176.300 0.009 0.000 0.962 50 D CA 0.361 54.379 54.000 0.030 0.000 0.865 50 D CB 0.315 41.142 40.800 0.045 0.000 0.939 50 D HN -0.524 7.687 8.370 0.028 0.176 0.510 51 G N -2.130 106.661 108.800 -0.016 0.000 2.367 51 G HA2 -0.319 3.652 3.960 -0.078 0.000 0.295 51 G HA3 -0.319 3.629 3.960 -0.019 0.000 0.295 51 G C 0.037 174.906 174.900 -0.051 0.000 1.019 51 G CA 0.855 45.930 45.100 -0.042 0.000 1.224 51 G HN -0.517 7.611 8.290 -0.016 0.153 0.510 52 R N -2.358 118.094 120.500 -0.081 0.000 2.504 52 R HA 0.069 4.389 4.340 -0.033 0.000 0.341 52 R C -1.859 174.389 176.300 -0.086 0.000 0.905 52 R CA -0.077 55.989 56.100 -0.057 0.000 1.133 52 R CB 1.901 32.190 30.300 -0.018 0.000 1.704 52 R HN -0.088 8.127 8.270 -0.091 0.000 0.503 53 L N -1.707 119.414 121.223 -0.171 0.000 2.393 53 L HA 0.368 4.667 4.340 -0.070 0.000 0.260 53 L C -1.655 175.019 176.870 -0.326 0.000 1.002 53 L CA -1.143 53.609 54.840 -0.146 0.000 0.818 53 L CB 3.631 45.633 42.059 -0.095 0.000 1.369 53 L HN -0.575 7.506 8.230 -0.248 0.000 0.412 54 H N 0.409 119.486 119.070 0.011 0.000 2.690 54 H HA 0.429 5.002 4.556 0.027 0.000 0.368 54 H C -2.477 172.865 175.328 0.024 0.000 1.150 54 H CA -2.321 53.739 56.048 0.020 0.000 1.174 54 H CB 2.593 32.365 29.762 0.016 0.000 1.684 54 H HN 0.110 8.703 8.280 0.088 -0.261 0.538 55 P HA -0.425 4.053 4.420 0.097 0.000 0.262 55 P C -0.139 177.215 177.300 0.089 0.000 1.182 55 P CA 0.941 64.106 63.100 0.108 0.000 0.761 55 P CB -0.058 31.700 31.700 0.095 0.000 0.795 56 G N 5.132 113.973 108.800 0.068 0.000 2.159 56 G HA2 -0.423 3.609 3.960 0.042 0.000 0.256 56 G HA3 -0.423 3.561 3.960 0.040 0.000 0.256 56 G C -0.031 174.889 174.900 0.034 0.000 0.977 56 G CA -0.071 45.057 45.100 0.046 0.000 0.652 56 G HN 0.494 8.717 8.290 0.073 0.111 0.531 57 D N 1.859 122.285 120.400 0.043 0.000 2.450 57 D HA -0.124 4.532 4.640 0.026 0.000 0.247 57 D C -0.772 175.525 176.300 -0.005 0.000 1.162 57 D CA 0.709 54.724 54.000 0.025 0.000 0.879 57 D CB 0.095 40.914 40.800 0.032 0.000 1.163 57 D HN -0.525 7.826 8.370 0.061 0.056 0.472 58 E N 5.812 125.999 120.200 -0.022 0.000 2.265 58 E HA 0.001 4.473 4.350 -0.037 -0.144 0.272 58 E C -0.400 176.164 176.600 -0.061 0.000 1.067 58 E CA 0.267 56.639 56.400 -0.047 0.000 0.900 58 E CB 0.805 30.460 29.700 -0.074 0.000 1.017 58 E HN 0.200 8.548 8.360 -0.019 0.000 0.431 59 L N 5.559 126.744 121.223 -0.064 0.000 2.479 59 L HA -0.311 4.081 4.340 -0.074 -0.096 0.270 59 L C -0.475 176.336 176.870 -0.098 0.000 1.236 59 L CA 1.684 56.479 54.840 -0.075 0.000 0.823 59 L CB 0.551 42.569 42.059 -0.069 0.000 1.098 59 L HN 0.717 8.810 8.230 -0.051 0.106 0.500 60 V N -4.674 115.184 119.914 -0.093 0.000 3.261 60 V HA 0.159 4.124 4.120 -0.258 0.000 0.212 60 V C -0.667 175.225 176.094 -0.336 0.000 1.381 60 V CA 0.143 62.319 62.300 -0.207 0.000 1.322 60 V CB 2.458 34.222 31.823 -0.098 0.000 1.188 60 V HN 0.696 8.859 8.190 -0.045 0.000 0.520 61 Y N -2.686 117.599 120.300 -0.025 0.000 2.512 61 Y HA 0.379 5.120 4.550 0.012 -0.184 0.348 61 Y C -1.399 174.483 175.900 -0.030 0.000 0.990 61 Y CA -1.010 57.084 58.100 -0.009 0.000 1.033 61 Y CB 4.065 42.522 38.460 -0.005 0.000 1.259 61 Y HN -0.458 7.897 8.280 0.125 0.000 0.461 62 V N 1.473 121.484 119.914 0.162 0.000 2.488 62 V HA 0.396 4.684 4.120 0.008 -0.163 0.293 62 V C -0.025 176.114 176.094 0.075 0.000 1.027 62 V CA -0.791 61.550 62.300 0.069 0.000 0.862 62 V CB 1.735 33.596 31.823 0.064 0.000 1.008 62 V HN 0.454 8.774 8.190 0.216 0.000 0.428 63 D N 8.265 128.680 120.400 0.024 0.000 3.067 63 D HA -0.350 4.286 4.640 -0.006 0.000 0.216 63 D C -0.445 175.874 176.300 0.031 0.000 1.162 63 D CA 1.962 55.971 54.000 0.015 0.000 0.960 63 D CB -0.159 40.651 40.800 0.017 0.000 1.129 63 D HN 1.281 9.643 8.370 -0.013 0.000 0.408 64 G N -5.503 103.339 108.800 0.069 0.000 2.318 64 G HA2 -0.238 3.713 3.960 -0.015 0.000 0.172 64 G HA3 -0.238 3.736 3.960 0.024 0.000 0.172 64 G C -0.737 174.280 174.900 0.195 0.000 1.002 64 G CA -0.295 44.842 45.100 0.062 0.000 0.697 64 G HN 0.183 8.425 8.290 0.113 0.116 0.483 65 I N 1.893 122.608 120.570 0.241 0.000 2.339 65 I HA 0.436 4.761 4.170 0.258 0.000 0.290 65 I C -2.257 174.021 176.117 0.268 0.000 0.994 65 I CA -3.988 57.469 61.300 0.261 0.000 1.191 65 I CB 1.367 39.485 38.000 0.196 0.000 1.343 65 I HN -0.354 7.872 8.210 0.177 0.090 0.458 66 P HA 0.214 4.411 4.420 -0.686 -0.189 0.275 66 P C -0.342 176.852 177.300 -0.177 0.000 1.276 66 P CA -0.656 62.248 63.100 -0.327 0.000 0.782 66 P CB 0.035 31.458 31.700 -0.460 0.000 0.851 67 V N 0.446 120.258 119.914 -0.171 0.000 3.380 67 V HA -0.050 3.988 4.120 -0.137 0.000 0.268 67 V C -0.104 175.845 176.094 -0.241 0.000 1.168 67 V CA -0.400 61.818 62.300 -0.137 0.000 1.156 67 V CB -0.760 31.051 31.823 -0.020 0.000 0.785 67 V HN 0.285 8.340 8.190 -0.224 0.000 0.487 68 A N 0.780 123.448 122.820 -0.254 0.000 2.454 68 A HA -0.036 4.174 4.320 -0.183 0.000 0.260 68 A C 0.512 177.967 177.584 -0.215 0.000 1.106 68 A CA 1.192 53.100 52.037 -0.216 0.000 0.780 68 A CB -0.008 18.863 19.000 -0.214 0.000 1.044 68 A HN -0.451 7.445 8.150 -0.295 0.077 0.498 69 G N 0.580 109.273 108.800 -0.179 0.000 2.199 69 G HA2 -0.256 3.631 3.960 -0.122 0.000 0.254 69 G HA3 -0.256 3.609 3.960 -0.159 0.000 0.254 69 G C -0.294 174.479 174.900 -0.212 0.000 0.982 69 G CA 0.317 45.318 45.100 -0.165 0.000 0.632 69 G HN 0.346 8.544 8.290 -0.153 0.000 0.529 70 K N 0.056 120.269 120.400 -0.313 0.000 2.583 70 K HA 0.519 4.647 4.320 -0.319 0.000 0.263 70 K C -1.046 175.458 176.600 -0.160 0.000 1.038 70 K CA -2.167 53.882 56.287 -0.396 0.000 1.031 70 K CB 1.289 33.138 32.500 -1.085 0.000 1.399 70 K HN -0.326 7.656 8.250 -0.317 0.079 0.531 71 T N -7.427 107.102 114.554 -0.042 0.000 2.883 71 T HA 0.562 5.072 4.350 0.041 -0.136 0.284 71 T C 0.838 175.627 174.700 0.148 0.000 1.041 71 T CA -2.530 59.610 62.100 0.067 0.000 1.007 71 T CB 3.036 71.958 68.868 0.090 0.000 1.220 71 T HN -0.297 7.937 8.240 -0.010 0.000 0.552 72 H N 1.969 121.078 119.070 0.065 0.000 2.265 72 H HA -0.422 4.187 4.556 0.088 0.000 0.295 72 H C 1.794 177.188 175.328 0.110 0.000 1.084 72 H CA 5.065 61.162 56.048 0.081 0.000 1.261 72 H CB 0.485 30.282 29.762 0.058 0.000 1.360 72 H HN 0.315 8.659 8.280 0.233 0.076 0.487 73 R N -1.986 118.613 120.500 0.164 0.000 2.127 73 R HA -0.403 3.943 4.340 0.010 0.000 0.238 73 R C 1.939 178.278 176.300 0.064 0.000 1.134 73 R CA 3.164 59.312 56.100 0.080 0.000 0.975 73 R CB -0.659 29.714 30.300 0.121 0.000 0.865 73 R HN 0.187 8.624 8.270 0.279 0.000 0.447 74 Y N -0.775 119.519 120.300 -0.010 0.000 2.081 74 Y HA -0.426 4.125 4.550 0.001 0.000 0.280 74 Y C 1.794 177.687 175.900 -0.012 0.000 1.163 74 Y CA 3.580 61.677 58.100 -0.006 0.000 1.135 74 Y CB -0.028 38.433 38.460 0.002 0.000 0.970 74 Y HN -0.713 7.690 8.280 0.248 0.026 0.498 75 V N -1.442 118.574 119.914 0.170 0.000 2.427 75 V HA -0.548 3.643 4.120 0.118 0.000 0.248 75 V C 1.844 177.937 176.094 -0.002 0.000 1.051 75 V CA 3.807 66.157 62.300 0.084 0.000 1.048 75 V CB -0.285 31.584 31.823 0.077 0.000 0.666 75 V HN -0.540 7.762 8.190 0.186 0.000 0.456 76 I N 0.207 120.723 120.570 -0.090 0.000 2.264 76 I HA -0.521 3.642 4.170 -0.013 0.000 0.248 76 I C 2.289 178.423 176.117 0.029 0.000 1.111 76 I CA 1.841 63.110 61.300 -0.052 0.000 1.382 76 I CB -1.840 36.085 38.000 -0.125 0.000 1.060 76 I HN -0.227 7.821 8.210 -0.156 0.068 0.418 77 D N -0.915 119.453 120.400 -0.055 0.000 2.144 77 D HA -0.250 4.313 4.640 -0.127 0.000 0.200 77 D C 2.113 178.415 176.300 0.002 0.000 0.978 77 D CA 3.753 57.703 54.000 -0.084 0.000 0.833 77 D CB 0.197 40.902 40.800 -0.158 0.000 0.961 77 D HN -0.371 7.949 8.370 -0.076 0.004 0.470 78 L N -1.322 119.893 121.223 -0.013 0.000 2.017 78 L HA -0.353 4.035 4.340 0.080 0.000 0.208 78 L C 1.780 178.729 176.870 0.132 0.000 1.073 78 L CA 2.886 57.758 54.840 0.054 0.000 0.745 78 L CB -0.628 41.453 42.059 0.037 0.000 0.894 78 L HN -0.632 7.463 8.230 -0.061 0.099 0.432 79 M N -2.419 117.261 119.600 0.132 0.000 2.149 79 M HA -0.414 4.168 4.480 0.171 0.000 0.261 79 M C 2.637 179.032 176.300 0.158 0.000 1.064 79 M CA 2.431 57.827 55.300 0.160 0.000 1.102 79 M CB -1.710 30.971 32.600 0.134 0.000 1.369 79 M HN 0.374 8.726 8.290 0.104 0.000 0.408 80 H N -1.725 117.358 119.070 0.021 0.000 2.543 80 H HA -0.297 4.244 4.556 -0.025 0.000 0.286 80 H C 2.032 177.306 175.328 -0.090 0.000 1.037 80 H CA 3.798 59.822 56.048 -0.041 0.000 1.250 80 H CB 0.167 29.875 29.762 -0.090 0.000 1.373 80 H HN -0.461 7.985 8.280 0.288 0.007 0.580 81 H N -0.877 118.268 119.070 0.125 0.000 2.406 81 H HA 0.001 4.601 4.556 0.074 0.000 0.304 81 H C 1.880 177.261 175.328 0.089 0.000 1.042 81 H CA 2.312 58.407 56.048 0.079 0.000 1.360 81 H CB 1.316 31.104 29.762 0.042 0.000 1.448 81 H HN -0.113 8.100 8.280 0.217 0.197 0.553 82 A N 0.262 123.225 122.820 0.239 0.000 1.908 82 A HA -0.259 4.298 4.320 0.166 -0.137 0.218 82 A C 1.589 179.353 177.584 0.301 0.000 1.181 82 A CA 3.150 55.310 52.037 0.205 0.000 0.627 82 A CB -0.484 18.581 19.000 0.107 0.000 0.818 82 A HN 0.465 8.753 8.150 0.229 0.000 0.445 83 A N -3.649 119.355 122.820 0.306 0.000 2.070 83 A HA -0.261 4.212 4.320 0.254 0.000 0.220 83 A C 2.234 179.867 177.584 0.083 0.000 1.159 83 A CA 2.584 54.731 52.037 0.184 0.000 0.656 83 A CB -0.673 18.339 19.000 0.020 0.000 0.800 83 A HN 0.091 8.400 8.150 0.265 0.000 0.453 84 R N -2.475 118.083 120.500 0.098 0.000 2.080 84 R HA -0.240 4.124 4.340 0.040 0.000 0.222 84 R C 2.627 178.988 176.300 0.101 0.000 1.107 84 R CA 2.282 58.430 56.100 0.079 0.000 0.980 84 R CB -0.094 30.258 30.300 0.087 0.000 0.879 84 R HN -0.129 8.046 8.270 0.134 0.176 0.439 85 N N -1.793 116.990 118.700 0.138 0.000 2.334 85 N HA -0.210 4.591 4.740 0.102 0.000 0.187 85 N C 1.113 176.701 175.510 0.129 0.000 1.016 85 N CA 1.885 55.009 53.050 0.125 0.000 0.879 85 N CB 0.071 38.633 38.487 0.124 0.000 0.965 85 N HN -0.361 8.120 8.380 0.168 0.000 0.438 86 G N -1.662 107.228 108.800 0.150 0.000 2.143 86 G HA2 -0.452 3.554 3.960 0.076 0.000 0.249 86 G HA3 -0.452 3.561 3.960 0.089 0.000 0.249 86 G C -1.782 173.236 174.900 0.198 0.000 0.981 86 G CA 0.312 45.487 45.100 0.125 0.000 0.665 86 G HN 0.154 8.421 8.290 0.175 0.128 0.528 87 Q N -4.922 115.053 119.800 0.291 0.000 2.738 87 Q HA 0.726 5.443 4.340 0.472 -0.094 0.301 87 Q C -2.979 173.081 176.000 0.100 0.000 0.901 87 Q CA -1.257 54.708 55.803 0.271 0.000 0.756 87 Q CB 3.280 32.121 28.738 0.173 0.000 1.463 87 Q HN -0.708 7.690 8.270 0.289 0.046 0.432 88 V N -3.132 116.606 119.914 -0.294 0.000 3.159 88 V HA 0.424 4.640 4.120 -0.177 -0.202 0.308 88 V C -2.552 173.374 176.094 -0.280 0.000 1.190 88 V CA -3.128 58.940 62.300 -0.388 0.000 1.037 88 V CB 3.391 34.702 31.823 -0.855 0.000 1.060 88 V HN 0.543 8.488 8.190 -0.409 0.000 0.437 89 N N 2.770 121.379 118.700 -0.151 0.000 2.296 89 N HA 0.559 5.447 4.740 -0.081 -0.197 0.294 89 N C -1.608 173.837 175.510 -0.110 0.000 1.033 89 N CA -0.562 52.442 53.050 -0.077 0.000 0.839 89 N CB 3.384 41.881 38.487 0.017 0.000 1.395 89 N HN 0.138 8.435 8.380 -0.138 0.000 0.479 90 L N 4.744 125.887 121.223 -0.134 0.000 2.442 90 L HA 0.519 4.952 4.340 -0.136 -0.174 0.261 90 L C -0.442 176.376 176.870 -0.086 0.000 1.000 90 L CA -0.877 53.858 54.840 -0.174 0.000 0.882 90 L CB 1.653 43.481 42.059 -0.384 0.000 1.207 90 L HN 0.865 8.908 8.230 -0.113 0.119 0.443 91 T N 7.342 121.903 114.554 0.012 0.000 2.729 91 T HA 0.199 4.725 4.350 0.034 -0.156 0.296 91 T C -0.549 174.174 174.700 0.039 0.000 0.928 91 T CA 1.194 63.335 62.100 0.068 0.000 1.045 91 T CB 0.256 69.245 68.868 0.201 0.000 0.902 91 T HN 0.475 8.750 8.240 0.059 0.000 0.500 92 V N 3.112 123.033 119.914 0.010 0.000 3.211 92 V HA 0.939 5.154 4.120 -0.026 -0.110 0.319 92 V C -2.008 174.107 176.094 0.035 0.000 1.096 92 V CA -3.128 59.169 62.300 -0.005 0.000 1.029 92 V CB 2.550 34.357 31.823 -0.027 0.000 1.137 92 V HN 0.955 9.154 8.190 0.015 0.000 0.453 93 R N -2.334 118.173 120.500 0.013 0.000 2.643 93 R HA 0.756 5.301 4.340 0.123 -0.131 0.269 93 R C -1.741 174.571 176.300 0.021 0.000 1.037 93 R CA -0.923 55.209 56.100 0.054 0.000 0.894 93 R CB 4.032 34.337 30.300 0.009 0.000 1.238 93 R HN 0.880 9.036 8.270 -0.024 0.101 0.459 94 R N 0.294 120.849 120.500 0.092 0.000 2.548 94 R HA 0.302 4.651 4.340 0.014 0.000 0.280 94 R C -0.983 175.391 176.300 0.124 0.000 1.061 94 R CA -1.079 55.059 56.100 0.063 0.000 0.915 94 R CB 4.262 34.588 30.300 0.044 0.000 1.210 94 R HN 0.240 8.611 8.270 0.169 0.000 0.442 95 K N 5.465 125.929 120.400 0.106 0.000 2.472 95 K HA -0.258 4.310 4.320 0.227 -0.112 0.280 95 K C -0.123 176.527 176.600 0.082 0.000 1.028 95 K CA 0.850 57.216 56.287 0.131 0.000 1.045 95 K CB 0.107 32.660 32.500 0.088 0.000 0.902 95 K HN 0.359 8.639 8.250 0.050 0.000 0.478 96 V N 7.748 127.709 119.914 0.079 0.000 2.439 96 V HA -0.216 3.927 4.120 0.038 0.000 0.271 96 V C -1.383 174.729 176.094 0.030 0.000 1.040 96 V CA 0.832 63.158 62.300 0.043 0.000 1.002 96 V CB -0.239 31.601 31.823 0.028 0.000 1.000 96 V HN 0.605 8.740 8.190 0.101 0.116 0.477 97 L N 7.578 128.814 121.223 0.021 0.000 2.393 97 L HA 0.348 4.696 4.340 0.014 0.000 0.260 97 L C -0.579 176.296 176.870 0.008 0.000 1.002 97 L CA -0.054 54.794 54.840 0.014 0.000 0.818 97 L CB 2.385 44.452 42.059 0.013 0.000 1.369 97 L HN 0.078 8.319 8.230 0.019 0.000 0.412 98 S N 0.927 116.630 115.700 0.005 0.000 2.565 98 S HA 0.669 5.140 4.470 0.001 0.000 0.269 98 S C -1.874 172.728 174.600 0.002 0.000 1.153 98 S CA -0.486 57.715 58.200 0.003 0.000 0.835 98 S CB 3.619 66.820 63.200 0.002 0.000 1.122 98 S HN 0.404 8.718 8.310 0.006 0.000 0.462 99 G N 1.691 110.491 108.800 0.001 0.000 2.308 99 G HA2 -0.072 3.889 3.960 0.001 0.000 0.182 99 G HA3 -0.072 3.889 3.960 0.001 0.000 0.182 99 G C -2.671 172.229 174.900 0.000 0.000 1.488 99 G CA -0.473 44.628 45.100 0.001 0.000 1.144 99 G HN 0.048 8.339 8.290 0.000 0.000 0.608 100 P HA 0.385 4.805 4.420 -0.001 0.000 0.274 100 P C -1.549 175.751 177.300 -0.001 0.000 1.256 100 P CA -0.604 62.495 63.100 -0.001 0.000 0.795 100 P CB 0.978 32.678 31.700 -0.001 0.000 1.038 101 S N -1.043 114.656 115.700 -0.001 0.000 4.257 101 S HA 0.086 4.556 4.470 -0.000 0.000 0.208 101 S C -0.491 174.109 174.600 -0.001 0.000 1.152 101 S CA 0.559 58.758 58.200 -0.001 0.000 1.110 101 S CB 0.454 63.654 63.200 -0.001 0.000 1.434 101 S HN 0.483 8.793 8.310 -0.001 0.000 0.509 102 S N 0.237 115.936 115.700 -0.001 0.000 2.588 102 S HA 0.317 4.787 4.470 -0.001 0.000 0.275 102 S C -0.051 174.548 174.600 -0.002 0.000 1.130 102 S CA 0.226 58.426 58.200 -0.001 0.000 0.855 102 S CB 1.164 64.364 63.200 -0.001 0.000 1.116 102 S HN -0.196 8.113 8.310 -0.001 0.000 0.472 103 G N 0.000 108.799 108.800 -0.002 0.000 5.446 103 G HA2 0.000 nan 3.960 nan 0.000 0.244 103 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 103 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 103 G HN 0.000 8.289 8.290 -0.001 0.000 0.925