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 1wf7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSVS LVGPAPWGFR LQGGKDFNMP LTISSLKDGG KASQAHVRIG DATA SEQUENCE DVVLSIDGIS AQGMTHLEAQ NKIKACTGSL NMTLQRASAA AKSEPVSSGP 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 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 0.515 116.216 115.700 0.002 0.000 2.525 2 S HA 0.292 4.766 4.470 0.006 0.000 0.290 2 S C -0.620 173.980 174.600 -0.001 0.000 1.152 2 S CA -0.169 58.032 58.200 0.003 0.000 1.072 2 S CB 0.570 63.772 63.200 0.003 0.000 1.027 2 S HN 0.009 8.320 8.310 0.001 0.000 0.500 3 S N 1.456 117.156 115.700 -0.001 0.000 2.588 3 S HA 0.095 4.562 4.470 -0.005 0.000 0.269 3 S C -1.637 172.960 174.600 -0.005 0.000 1.157 3 S CA 0.638 58.835 58.200 -0.005 0.000 0.824 3 S CB 1.380 64.575 63.200 -0.008 0.000 1.126 3 S HN 0.286 8.597 8.310 0.002 0.000 0.464 4 G N 0.440 109.235 108.800 -0.008 0.000 2.618 4 G HA2 0.242 4.196 3.960 -0.010 0.000 0.289 4 G HA3 0.242 4.197 3.960 -0.008 0.000 0.289 4 G C -1.910 172.982 174.900 -0.013 0.000 1.493 4 G CA 0.532 45.626 45.100 -0.010 0.000 1.133 4 G HN -0.050 8.235 8.290 -0.009 0.000 0.578 5 S N 1.221 116.912 115.700 -0.016 0.000 2.556 5 S HA 0.210 4.670 4.470 -0.017 0.000 0.271 5 S C -0.864 173.723 174.600 -0.023 0.000 1.135 5 S CA -0.889 57.300 58.200 -0.018 0.000 0.858 5 S CB 1.816 65.006 63.200 -0.017 0.000 1.114 5 S HN -0.296 8.003 8.310 -0.017 0.000 0.468 6 S N 2.157 117.843 115.700 -0.024 0.000 2.540 6 S HA -0.198 4.253 4.470 -0.032 0.000 0.272 6 S C 0.440 175.020 174.600 -0.032 0.000 1.357 6 S CA 0.432 58.614 58.200 -0.029 0.000 1.011 6 S CB 0.449 63.633 63.200 -0.027 0.000 0.852 6 S HN 0.059 8.356 8.310 -0.021 0.000 0.535 7 G N -0.977 107.799 108.800 -0.039 0.000 2.443 7 G HA2 -0.065 3.872 3.960 -0.039 0.000 0.303 7 G HA3 -0.065 3.870 3.960 -0.042 0.000 0.303 7 G C -2.724 172.143 174.900 -0.054 0.000 1.613 7 G CA -0.304 44.770 45.100 -0.043 0.000 0.879 7 G HN 0.001 8.265 8.290 -0.043 0.000 0.632 8 S N 1.905 117.572 115.700 -0.054 0.000 2.672 8 S HA 0.707 5.246 4.470 -0.076 -0.115 0.276 8 S C -0.717 173.839 174.600 -0.072 0.000 1.207 8 S CA -1.455 56.705 58.200 -0.067 0.000 1.002 8 S CB 1.728 64.893 63.200 -0.059 0.000 0.998 8 S HN 0.168 8.450 8.310 -0.047 0.000 0.542 9 V N 1.571 121.430 119.914 -0.092 0.000 3.130 9 V HA 0.505 4.582 4.120 -0.071 0.000 0.310 9 V C -2.540 173.493 176.094 -0.102 0.000 1.158 9 V CA -1.877 60.368 62.300 -0.092 0.000 1.029 9 V CB 3.155 34.913 31.823 -0.108 0.000 1.057 9 V HN 0.506 8.631 8.190 -0.107 0.000 0.436 10 S N 3.283 118.936 115.700 -0.078 0.000 2.538 10 S HA 0.933 5.590 4.470 -0.112 -0.254 0.288 10 S C -1.223 173.355 174.600 -0.036 0.000 1.108 10 S CA -1.779 56.380 58.200 -0.069 0.000 0.971 10 S CB 1.042 64.226 63.200 -0.027 0.000 1.041 10 S HN -0.032 8.244 8.310 -0.057 0.000 0.483 11 L N 4.361 125.552 121.223 -0.054 0.000 2.341 11 L HA 0.390 4.809 4.340 0.132 0.000 0.267 11 L C -1.880 175.193 176.870 0.337 0.000 1.009 11 L CA -1.291 53.613 54.840 0.107 0.000 0.819 11 L CB 2.814 44.898 42.059 0.042 0.000 1.323 11 L HN 0.136 8.352 8.230 -0.149 -0.075 0.425 12 V N 3.177 123.331 119.914 0.401 0.000 2.326 12 V HA 0.280 4.622 4.120 0.371 0.000 0.281 12 V C -1.037 175.217 176.094 0.267 0.000 1.015 12 V CA -1.400 61.098 62.300 0.331 0.000 0.823 12 V CB 0.645 32.569 31.823 0.168 0.000 1.009 12 V HN 0.255 8.651 8.190 0.343 0.000 0.436 13 G N 7.642 116.506 108.800 0.107 0.000 2.556 13 G HA2 0.284 4.114 3.960 -0.217 0.000 0.294 13 G HA3 0.284 3.917 3.960 -0.545 0.000 0.294 13 G C -3.617 170.842 174.900 -0.734 0.000 1.516 13 G CA -0.183 44.682 45.100 -0.393 0.000 0.824 13 G HN -0.374 8.082 8.290 0.276 0.000 0.535 14 P HA 0.123 4.626 4.420 -0.301 -0.263 0.241 14 P C -0.454 176.517 177.300 -0.548 0.000 1.191 14 P CA 0.570 63.429 63.100 -0.403 0.000 0.771 14 P CB 0.896 32.452 31.700 -0.241 0.000 0.929 15 A N -5.431 116.789 122.820 -1.001 0.000 3.552 15 A HA 0.005 3.764 4.320 -0.936 0.000 0.197 15 A C -2.745 174.140 177.584 -1.166 0.000 1.306 15 A CA 0.546 52.017 52.037 -0.943 0.000 1.195 15 A CB -1.360 17.408 19.000 -0.388 0.000 0.849 15 A HN -0.021 7.317 8.150 -1.247 0.064 0.402 16 P HA 0.186 4.378 4.420 -0.380 0.000 0.244 16 P C -0.641 176.431 177.300 -0.381 0.000 1.769 16 P CA -0.531 62.301 63.100 -0.446 0.000 1.102 16 P CB -2.118 29.425 31.700 -0.261 0.000 1.937 17 W N 1.366 122.580 121.300 -0.143 0.000 2.519 17 W HA -0.172 4.500 4.660 0.020 0.000 0.266 17 W C 0.544 177.076 176.519 0.022 0.000 1.253 17 W CA 1.666 58.999 57.345 -0.020 0.000 1.274 17 W CB -0.056 29.460 29.460 0.094 0.000 1.114 17 W HN -0.055 7.766 8.180 -0.551 0.028 0.596 18 G N -6.237 102.631 108.800 0.113 0.000 2.253 18 G HA2 -0.408 3.576 3.960 0.039 0.000 0.209 18 G HA3 -0.408 3.639 3.960 0.144 0.000 0.209 18 G C -1.406 173.585 174.900 0.151 0.000 0.997 18 G CA -0.507 44.657 45.100 0.107 0.000 0.640 18 G HN 0.113 8.363 8.290 -0.025 0.025 0.496 19 F N -1.249 118.796 119.950 0.158 0.000 2.483 19 F HA 0.961 5.711 4.527 0.079 -0.175 0.329 19 F C -1.944 173.926 175.800 0.116 0.000 1.064 19 F CA -2.981 55.085 58.000 0.110 0.000 0.986 19 F CB 2.008 41.059 39.000 0.085 0.000 1.218 19 F HN -0.749 7.590 8.300 0.170 0.062 0.484 20 R N -1.257 119.436 120.500 0.322 0.000 2.939 20 R HA 0.334 4.651 4.340 -0.038 0.000 0.254 20 R C -1.504 175.010 176.300 0.356 0.000 1.123 20 R CA -2.170 54.038 56.100 0.180 0.000 1.020 20 R CB 4.639 35.007 30.300 0.113 0.000 1.206 20 R HN 0.464 8.969 8.270 0.391 0.000 0.491 21 L N -1.117 120.258 121.223 0.254 0.000 2.354 21 L HA 0.719 5.380 4.340 0.246 -0.173 0.269 21 L C -0.886 176.192 176.870 0.347 0.000 1.005 21 L CA -1.488 53.528 54.840 0.295 0.000 0.819 21 L CB 3.193 45.397 42.059 0.241 0.000 1.311 21 L HN 0.233 8.571 8.230 0.180 0.000 0.423 22 Q N 0.283 120.126 119.800 0.071 0.000 2.309 22 Q HA 0.361 4.322 4.340 -0.633 0.000 0.273 22 Q C -1.625 174.077 176.000 -0.497 0.000 1.040 22 Q CA -1.464 54.154 55.803 -0.309 0.000 0.834 22 Q CB 3.710 32.382 28.738 -0.110 0.000 1.345 22 Q HN 0.455 8.755 8.270 0.049 0.000 0.414 23 G N 2.289 110.446 108.800 -1.073 0.000 2.428 23 G HA2 -0.310 3.428 3.960 -0.370 0.000 0.202 23 G HA3 -0.310 3.628 3.960 -0.316 -0.168 0.202 23 G C -1.536 172.842 174.900 -0.870 0.000 1.247 23 G CA -0.592 44.080 45.100 -0.715 0.000 1.020 23 G HN 0.066 7.259 8.290 -1.830 0.000 0.529 24 G N -2.193 106.481 108.800 -0.210 0.000 2.381 24 G HA2 -0.196 3.736 3.960 -0.003 0.000 0.672 24 G HA3 -0.196 3.755 3.960 -0.015 0.000 0.672 24 G C -0.281 174.699 174.900 0.134 0.000 1.324 24 G CA -0.546 44.544 45.100 -0.016 0.000 0.975 24 G HN -0.114 7.986 8.290 -0.085 0.139 0.593 25 K N 0.560 121.037 120.400 0.128 0.000 2.057 25 K HA -0.366 4.008 4.320 0.090 0.000 0.207 25 K C 1.192 177.883 176.600 0.151 0.000 1.049 25 K CA 3.840 60.195 56.287 0.115 0.000 0.931 25 K CB 0.129 32.678 32.500 0.082 0.000 0.714 25 K HN 0.402 8.718 8.250 0.110 0.000 0.440 26 D N -2.866 117.666 120.400 0.220 0.000 2.263 26 D HA -0.207 4.493 4.640 0.100 0.000 0.208 26 D C 0.801 177.190 176.300 0.147 0.000 0.971 26 D CA 2.347 56.458 54.000 0.184 0.000 0.867 26 D CB -0.317 40.618 40.800 0.225 0.000 0.929 26 D HN 0.095 8.615 8.370 0.250 0.000 0.492 27 F N -2.674 117.271 119.950 -0.008 0.000 2.619 27 F HA 0.056 4.564 4.527 -0.031 0.000 0.293 27 F C -0.112 175.675 175.800 -0.023 0.000 1.119 27 F CA 0.435 58.414 58.000 -0.034 0.000 1.445 27 F CB 0.562 39.513 39.000 -0.081 0.000 1.119 27 F HN -0.410 8.051 8.300 0.558 0.173 0.573 28 N N -1.729 117.070 118.700 0.166 0.000 2.921 28 N HA -0.350 4.494 4.740 0.074 -0.060 0.248 28 N C -1.562 173.996 175.510 0.080 0.000 1.118 28 N CA 1.018 54.122 53.050 0.089 0.000 0.740 28 N CB -1.177 37.341 38.487 0.052 0.000 1.091 28 N HN -0.188 8.084 8.380 0.186 0.220 0.553 29 M N -5.860 113.794 119.600 0.090 0.000 2.682 29 M HA 0.638 5.139 4.480 0.036 0.000 0.272 29 M C -3.011 173.298 176.300 0.016 0.000 1.232 29 M CA -1.332 53.996 55.300 0.047 0.000 0.849 29 M CB 2.703 35.333 32.600 0.049 0.000 1.695 29 M HN 0.293 8.538 8.290 0.118 0.115 0.481 30 P HA 0.231 4.647 4.420 -0.007 0.000 0.276 30 P C -0.757 176.519 177.300 -0.039 0.000 1.244 30 P CA -0.767 62.325 63.100 -0.014 0.000 0.801 30 P CB 0.982 32.675 31.700 -0.011 0.000 1.006 31 L N 1.649 122.853 121.223 -0.032 0.000 2.369 31 L HA 0.224 4.673 4.340 -0.063 -0.146 0.279 31 L C 0.272 177.122 176.870 -0.033 0.000 1.108 31 L CA 0.410 55.230 54.840 -0.033 0.000 0.852 31 L CB -0.583 41.475 42.059 -0.002 0.000 1.169 31 L HN 0.542 8.760 8.230 -0.020 0.000 0.452 32 T N 1.439 115.972 114.554 -0.035 0.000 2.910 32 T HA 0.818 5.389 4.350 -0.039 -0.245 0.287 32 T C -0.404 174.295 174.700 -0.001 0.000 1.050 32 T CA -3.090 58.993 62.100 -0.028 0.000 1.011 32 T CB 3.084 71.935 68.868 -0.028 0.000 1.195 32 T HN 0.743 8.951 8.240 -0.054 0.000 0.540 33 I N 2.356 122.921 120.570 -0.008 0.000 2.389 33 I HA 0.089 4.469 4.170 0.082 -0.160 0.295 33 I C 0.799 176.956 176.117 0.066 0.000 1.117 33 I CA -1.337 59.983 61.300 0.034 0.000 1.317 33 I CB -2.447 35.542 38.000 -0.020 0.000 1.431 33 I HN -0.154 8.039 8.210 -0.028 0.000 0.521 34 S N 8.629 124.392 115.700 0.105 0.000 2.378 34 S HA -0.306 4.193 4.470 0.049 0.000 0.221 34 S C -0.408 174.242 174.600 0.083 0.000 1.037 34 S CA 2.815 61.065 58.200 0.084 0.000 1.069 34 S CB 0.436 63.699 63.200 0.104 0.000 1.006 34 S HN 0.113 8.423 8.310 0.150 0.091 0.423 35 S N -4.146 111.623 115.700 0.115 0.000 2.705 35 S HA 0.124 4.640 4.470 0.076 0.000 0.280 35 S C -2.360 172.321 174.600 0.136 0.000 1.174 35 S CA -0.389 57.870 58.200 0.098 0.000 0.823 35 S CB 1.983 65.227 63.200 0.074 0.000 1.162 35 S HN -0.340 8.063 8.310 0.155 0.000 0.487 36 L N -1.384 119.903 121.223 0.107 0.000 2.479 36 L HA 0.369 5.014 4.340 0.179 -0.197 0.255 36 L C -1.470 175.452 176.870 0.086 0.000 1.026 36 L CA -1.247 53.670 54.840 0.127 0.000 0.842 36 L CB 3.651 45.781 42.059 0.119 0.000 1.444 36 L HN 0.005 8.281 8.230 0.078 0.000 0.409 37 K N 0.467 120.921 120.400 0.090 0.000 2.095 37 K HA 0.150 4.498 4.320 0.048 0.000 0.252 37 K C -0.643 175.988 176.600 0.052 0.000 0.977 37 K CA -1.034 55.290 56.287 0.060 0.000 0.900 37 K CB 2.026 34.559 32.500 0.055 0.000 1.060 37 K HN -0.177 8.145 8.250 0.121 0.000 0.449 38 D N 0.952 121.373 120.400 0.036 0.000 2.451 38 D HA -0.196 4.458 4.640 0.024 0.000 0.254 38 D C 0.411 176.731 176.300 0.032 0.000 1.204 38 D CA 1.280 55.296 54.000 0.028 0.000 0.896 38 D CB -0.219 40.593 40.800 0.020 0.000 1.136 38 D HN 0.135 8.523 8.370 0.030 0.000 0.499 39 G N 2.353 111.171 108.800 0.029 0.000 2.412 39 G HA2 -0.411 3.565 3.960 0.027 0.000 0.297 39 G HA3 -0.411 3.565 3.960 0.027 0.000 0.297 39 G C -0.404 174.527 174.900 0.052 0.000 0.965 39 G CA 0.440 45.559 45.100 0.033 0.000 1.134 39 G HN 0.389 8.692 8.290 0.021 0.000 0.511 40 G N -1.855 106.987 108.800 0.070 0.000 2.557 40 G HA2 0.171 4.182 3.960 0.085 0.000 0.292 40 G HA3 0.171 4.200 3.960 0.116 0.000 0.292 40 G C -0.037 174.937 174.900 0.124 0.000 1.237 40 G CA -1.405 43.754 45.100 0.099 0.000 0.978 40 G HN -0.738 7.593 8.290 0.068 0.000 0.498 41 K N 1.197 121.695 120.400 0.164 0.000 2.015 41 K HA -0.475 3.932 4.320 0.144 0.000 0.220 41 K C 2.360 179.055 176.600 0.158 0.000 1.055 41 K CA 4.357 60.754 56.287 0.183 0.000 0.951 41 K CB -0.207 32.459 32.500 0.276 0.000 0.725 41 K HN -0.095 8.260 8.250 0.174 0.000 0.449 42 A N -2.063 120.878 122.820 0.202 0.000 1.903 42 A HA -0.386 3.953 4.320 0.032 0.000 0.219 42 A C 2.275 179.901 177.584 0.070 0.000 1.191 42 A CA 3.142 55.242 52.037 0.105 0.000 0.638 42 A CB -1.192 17.894 19.000 0.144 0.000 0.823 42 A HN -0.011 8.325 8.150 0.310 0.000 0.451 43 S N -2.080 113.671 115.700 0.086 0.000 2.368 43 S HA -0.367 4.117 4.470 0.023 0.000 0.225 43 S C 2.730 177.371 174.600 0.069 0.000 1.030 43 S CA 2.904 61.134 58.200 0.049 0.000 0.999 43 S CB -0.289 62.935 63.200 0.040 0.000 0.844 43 S HN -0.078 8.228 8.310 0.115 0.073 0.459 44 Q N 0.341 120.200 119.800 0.097 0.000 2.291 44 Q HA -0.229 4.191 4.340 0.133 0.000 0.206 44 Q C 1.515 177.617 176.000 0.170 0.000 0.976 44 Q CA 2.571 58.450 55.803 0.126 0.000 0.875 44 Q CB 0.129 28.927 28.738 0.100 0.000 0.927 44 Q HN 0.597 8.706 8.270 0.098 0.219 0.450 45 A N -3.438 119.458 122.820 0.127 0.000 2.337 45 A HA 0.050 4.407 4.320 0.061 0.000 0.227 45 A C -1.162 176.521 177.584 0.165 0.000 1.259 45 A CA -0.484 51.607 52.037 0.090 0.000 0.870 45 A CB -0.037 18.975 19.000 0.020 0.000 0.927 45 A HN -0.440 7.599 8.150 0.099 0.171 0.497 46 H N -3.945 115.117 119.070 -0.014 0.000 2.819 46 H HA -0.435 4.176 4.556 -0.009 -0.061 0.323 46 H C -1.643 173.665 175.328 -0.033 0.000 1.243 46 H CA 0.318 56.355 56.048 -0.018 0.000 1.163 46 H CB -2.977 26.775 29.762 -0.018 0.000 1.493 46 H HN 0.050 8.279 8.280 0.262 0.208 0.434 47 V N 0.285 120.220 119.914 0.035 0.000 2.347 47 V HA 0.271 4.468 4.120 -0.024 -0.090 0.280 47 V C -0.764 175.314 176.094 -0.027 0.000 1.021 47 V CA -0.040 62.247 62.300 -0.022 0.000 0.847 47 V CB 1.157 32.934 31.823 -0.076 0.000 0.990 47 V HN -0.479 7.731 8.190 0.033 0.000 0.444 48 R N 6.148 126.630 120.500 -0.029 0.000 2.643 48 R HA 0.286 4.613 4.340 -0.022 0.000 0.272 48 R C -0.600 175.687 176.300 -0.023 0.000 0.995 48 R CA -1.633 54.453 56.100 -0.024 0.000 1.032 48 R CB 2.422 32.708 30.300 -0.023 0.000 1.126 48 R HN -0.288 8.091 8.270 -0.029 -0.126 0.505 49 I N 1.148 121.712 120.570 -0.009 0.000 2.618 49 I HA -0.511 3.659 4.170 -0.000 0.000 0.284 49 I C 1.296 177.407 176.117 -0.010 0.000 1.146 49 I CA 2.174 63.473 61.300 -0.002 0.000 1.425 49 I CB -0.518 37.488 38.000 0.010 0.000 1.383 49 I HN 0.296 8.502 8.210 -0.006 0.000 0.562 50 G N 7.214 116.005 108.800 -0.014 0.000 2.284 50 G HA2 -0.260 3.691 3.960 -0.014 0.000 0.201 50 G HA3 -0.260 3.691 3.960 -0.015 0.000 0.201 50 G C -0.254 174.628 174.900 -0.030 0.000 0.998 50 G CA -0.601 44.488 45.100 -0.018 0.000 0.651 50 G HN 0.473 8.755 8.290 -0.014 0.000 0.489 51 D N 2.678 123.052 120.400 -0.043 0.000 2.487 51 D HA -0.086 4.525 4.640 -0.049 0.000 0.243 51 D C -0.577 175.683 176.300 -0.067 0.000 1.154 51 D CA 1.086 55.050 54.000 -0.061 0.000 0.876 51 D CB 0.158 40.904 40.800 -0.089 0.000 1.161 51 D HN -0.502 7.784 8.370 -0.043 0.059 0.478 52 V N 3.660 123.539 119.914 -0.058 0.000 2.439 52 V HA 0.438 4.773 4.120 -0.051 -0.247 0.282 52 V C 0.035 176.088 176.094 -0.068 0.000 1.039 52 V CA -1.434 60.834 62.300 -0.054 0.000 0.913 52 V CB 0.793 32.593 31.823 -0.037 0.000 0.983 52 V HN 0.442 8.601 8.190 -0.051 0.000 0.460 53 V N 7.829 127.700 119.914 -0.071 0.000 2.372 53 V HA 0.048 4.332 4.120 -0.102 -0.226 0.261 53 V C -0.123 175.938 176.094 -0.056 0.000 1.055 53 V CA 0.097 62.349 62.300 -0.081 0.000 0.930 53 V CB -0.696 31.074 31.823 -0.088 0.000 1.031 53 V HN -0.127 8.027 8.190 -0.059 0.000 0.479 54 L N 6.424 127.614 121.223 -0.056 0.000 2.156 54 L HA -0.067 4.253 4.340 -0.033 0.000 0.208 54 L C -0.076 176.772 176.870 -0.037 0.000 1.095 54 L CA 1.771 56.587 54.840 -0.041 0.000 0.770 54 L CB 0.433 42.469 42.059 -0.039 0.000 0.914 54 L HN 0.347 8.429 8.230 -0.066 0.108 0.439 55 S N -4.907 110.764 115.700 -0.048 0.000 2.579 55 S HA 0.628 5.241 4.470 -0.032 -0.161 0.272 55 S C -1.482 173.085 174.600 -0.054 0.000 1.141 55 S CA -1.243 56.931 58.200 -0.043 0.000 0.843 55 S CB 3.489 66.665 63.200 -0.040 0.000 1.122 55 S HN -0.796 7.465 8.310 -0.063 0.011 0.468 56 I N 1.069 121.614 120.570 -0.042 0.000 2.476 56 I HA 0.131 4.260 4.170 -0.069 0.000 0.281 56 I C -0.881 175.215 176.117 -0.035 0.000 1.040 56 I CA -0.075 61.199 61.300 -0.044 0.000 1.094 56 I CB 2.237 40.223 38.000 -0.023 0.000 1.219 56 I HN 0.914 8.975 8.210 -0.030 0.131 0.450 57 D N 8.480 128.849 120.400 -0.052 0.000 2.835 57 D HA -0.314 4.393 4.640 -0.050 -0.097 0.230 57 D C -0.087 176.198 176.300 -0.025 0.000 1.130 57 D CA 1.128 55.106 54.000 -0.036 0.000 0.738 57 D CB -1.145 39.649 40.800 -0.010 0.000 1.090 57 D HN 1.247 9.466 8.370 -0.078 0.103 0.433 58 G N -5.166 103.614 108.800 -0.033 0.000 2.179 58 G HA2 -0.369 3.573 3.960 -0.030 0.000 0.260 58 G HA3 -0.369 3.579 3.960 -0.020 0.000 0.260 58 G C -0.410 174.478 174.900 -0.019 0.000 0.977 58 G CA 0.169 45.254 45.100 -0.025 0.000 0.641 58 G HN -0.250 8.013 8.290 -0.046 0.000 0.533 59 I N 0.501 121.060 120.570 -0.018 0.000 2.577 59 I HA 0.065 4.229 4.170 -0.009 0.000 0.300 59 I C -0.086 176.022 176.117 -0.015 0.000 0.990 59 I CA -1.413 59.880 61.300 -0.012 0.000 1.283 59 I CB 0.898 38.895 38.000 -0.005 0.000 1.411 59 I HN -0.477 7.500 8.210 -0.021 0.221 0.515 60 S N 3.626 119.320 115.700 -0.010 0.000 2.481 60 S HA -0.065 4.396 4.470 -0.015 0.000 0.276 60 S C -0.173 174.423 174.600 -0.007 0.000 1.247 60 S CA 0.873 59.067 58.200 -0.010 0.000 1.053 60 S CB 0.194 63.390 63.200 -0.006 0.000 0.925 60 S HN 0.373 8.680 8.310 -0.006 0.000 0.491 61 A N 6.795 129.609 122.820 -0.011 0.000 2.797 61 A HA 0.179 4.499 4.320 0.000 0.000 0.287 61 A C 0.197 177.780 177.584 -0.002 0.000 1.369 61 A CA -0.005 52.029 52.037 -0.006 0.000 0.968 61 A CB 0.046 19.038 19.000 -0.013 0.000 1.069 61 A HN 0.323 8.463 8.150 -0.017 0.000 0.571 62 Q N -0.550 119.250 119.800 0.000 0.000 2.107 62 Q HA -0.080 4.260 4.340 0.001 0.000 0.195 62 Q C 1.010 177.016 176.000 0.011 0.000 0.964 62 Q CA 2.268 58.073 55.803 0.003 0.000 0.833 62 Q CB 0.433 29.172 28.738 0.000 0.000 0.910 62 Q HN 0.025 8.204 8.270 -0.001 0.091 0.465 63 G N -2.095 106.713 108.800 0.012 0.000 4.294 63 G HA2 0.228 4.201 3.960 0.022 0.000 0.301 63 G HA3 0.228 4.198 3.960 0.016 0.000 0.301 63 G C -1.330 173.584 174.900 0.024 0.000 1.321 63 G CA -0.672 44.440 45.100 0.019 0.000 1.190 63 G HN 0.119 8.415 8.290 0.009 0.000 0.600 64 M N 0.606 120.222 119.600 0.027 0.000 2.326 64 M HA 0.279 4.779 4.480 0.034 0.000 0.306 64 M C -0.240 176.090 176.300 0.051 0.000 1.054 64 M CA -0.766 54.554 55.300 0.033 0.000 0.922 64 M CB 3.240 35.853 32.600 0.022 0.000 1.632 64 M HN -0.601 7.641 8.290 0.024 0.062 0.436 65 T N 0.376 114.971 114.554 0.068 0.000 2.726 65 T HA 0.021 4.446 4.350 0.124 0.000 0.294 65 T C 0.664 175.438 174.700 0.123 0.000 1.013 65 T CA -1.833 60.335 62.100 0.114 0.000 0.996 65 T CB 1.613 70.558 68.868 0.127 0.000 1.016 65 T HN 0.083 8.359 8.240 0.060 0.000 0.529 66 H N 2.457 121.547 119.070 0.033 0.000 2.289 66 H HA -0.393 4.091 4.556 -0.120 0.000 0.296 66 H C 1.818 177.155 175.328 0.016 0.000 1.091 66 H CA 4.684 60.700 56.048 -0.054 0.000 1.274 66 H CB 0.413 30.064 29.762 -0.186 0.000 1.364 66 H HN 0.525 8.991 8.280 0.310 0.000 0.490 67 L N -2.443 118.827 121.223 0.079 0.000 2.013 67 L HA -0.315 3.990 4.340 -0.057 0.000 0.212 67 L C 1.515 178.375 176.870 -0.016 0.000 1.073 67 L CA 3.434 58.279 54.840 0.008 0.000 0.753 67 L CB -0.965 41.135 42.059 0.068 0.000 0.890 67 L HN 0.143 8.497 8.230 0.208 0.000 0.432 68 E N -0.583 119.628 120.200 0.018 0.000 2.026 68 E HA -0.500 3.859 4.350 0.014 0.000 0.206 68 E C 1.981 178.577 176.600 -0.006 0.000 1.028 68 E CA 3.339 59.747 56.400 0.013 0.000 0.845 68 E CB -0.356 29.360 29.700 0.027 0.000 0.772 68 E HN -0.736 7.587 8.360 0.050 0.067 0.462 69 A N -1.323 121.489 122.820 -0.012 0.000 1.958 69 A HA -0.394 3.925 4.320 -0.001 0.000 0.221 69 A C 2.458 180.024 177.584 -0.031 0.000 1.178 69 A CA 3.261 55.288 52.037 -0.017 0.000 0.642 69 A CB -0.851 18.142 19.000 -0.011 0.000 0.816 69 A HN -0.001 8.150 8.150 0.001 0.000 0.453 70 Q N -3.137 116.609 119.800 -0.091 0.000 2.119 70 Q HA -0.419 3.879 4.340 -0.069 0.000 0.201 70 Q C 2.607 178.593 176.000 -0.024 0.000 0.972 70 Q CA 3.347 59.095 55.803 -0.091 0.000 0.847 70 Q CB -0.309 28.320 28.738 -0.182 0.000 0.903 70 Q HN 0.147 8.242 8.270 -0.130 0.098 0.433 71 N N 0.694 119.384 118.700 -0.016 0.000 2.069 71 N HA -0.288 4.454 4.740 0.004 0.000 0.191 71 N C 2.289 177.813 175.510 0.023 0.000 1.031 71 N CA 3.158 56.212 53.050 0.005 0.000 0.852 71 N CB -0.250 38.242 38.487 0.008 0.000 1.018 71 N HN 0.432 8.573 8.380 -0.024 0.224 0.423 72 K N -0.368 120.045 120.400 0.023 0.000 2.009 72 K HA -0.295 4.045 4.320 0.034 0.000 0.210 72 K C 2.199 178.839 176.600 0.067 0.000 1.049 72 K CA 2.836 59.144 56.287 0.035 0.000 0.929 72 K CB -0.260 32.254 32.500 0.022 0.000 0.714 72 K HN -0.259 7.999 8.250 0.013 0.000 0.440 73 I N -0.939 119.680 120.570 0.081 0.000 2.185 73 I HA -0.526 3.748 4.170 0.174 0.000 0.246 73 I C 1.783 178.022 176.117 0.203 0.000 1.088 73 I CA 3.828 65.229 61.300 0.167 0.000 1.347 73 I CB -0.158 37.947 38.000 0.175 0.000 1.041 73 I HN -0.156 8.087 8.210 0.055 0.000 0.415 74 K N -3.018 117.446 120.400 0.107 0.000 2.147 74 K HA -0.282 4.078 4.320 0.066 0.000 0.205 74 K C 0.805 177.448 176.600 0.072 0.000 1.049 74 K CA 2.392 58.720 56.287 0.069 0.000 0.936 74 K CB -0.053 32.462 32.500 0.025 0.000 0.722 74 K HN -0.151 8.062 8.250 0.069 0.078 0.446 75 A N -1.620 121.244 122.820 0.074 0.000 1.902 75 A HA -0.129 4.218 4.320 0.046 0.000 0.217 75 A C 0.694 178.334 177.584 0.093 0.000 1.181 75 A CA 1.531 53.607 52.037 0.064 0.000 0.623 75 A CB 0.035 19.066 19.000 0.051 0.000 0.818 75 A HN -0.382 7.670 8.150 0.070 0.141 0.443 76 C N -0.401 118.989 119.300 0.150 0.000 2.648 76 C HA -0.159 4.394 4.460 0.155 0.000 0.415 76 C C -0.282 174.856 174.990 0.247 0.000 1.366 76 C CA 1.660 60.809 59.018 0.219 0.000 1.756 76 C CB 1.262 29.168 27.740 0.277 0.000 2.549 76 C HN -0.254 7.987 8.230 0.159 0.083 0.597 77 T N 1.797 116.453 114.554 0.170 0.000 3.075 77 T HA 0.128 4.479 4.350 0.001 0.000 0.251 77 T C 1.199 175.945 174.700 0.076 0.000 0.979 77 T CA 0.871 63.012 62.100 0.067 0.000 1.033 77 T CB 0.602 69.484 68.868 0.024 0.000 1.104 77 T HN -0.020 8.311 8.240 0.151 0.000 0.473 78 G N 1.901 110.782 108.800 0.135 0.000 2.496 78 G HA2 -0.152 3.854 3.960 0.078 0.000 0.214 78 G HA3 -0.152 3.874 3.960 0.111 0.000 0.214 78 G C -1.657 173.402 174.900 0.265 0.000 1.234 78 G CA 0.867 46.047 45.100 0.134 0.000 0.807 78 G HN 0.524 8.894 8.290 0.132 0.000 0.543 79 S N -1.853 114.039 115.700 0.319 0.000 2.627 79 S HA 0.509 5.483 4.470 0.646 -0.116 0.283 79 S C -1.382 173.318 174.600 0.165 0.000 1.127 79 S CA -1.597 56.817 58.200 0.356 0.000 0.863 79 S CB 3.646 66.942 63.200 0.160 0.000 1.121 79 S HN -0.743 7.708 8.310 0.234 0.000 0.479 80 L N 0.951 121.989 121.223 -0.308 0.000 2.298 80 L HA 0.223 4.384 4.340 -0.300 0.000 0.284 80 L C -1.473 175.205 176.870 -0.319 0.000 1.013 80 L CA -1.085 53.410 54.840 -0.576 0.000 0.824 80 L CB 2.988 44.124 42.059 -1.537 0.000 1.221 80 L HN -0.170 7.945 8.230 -0.310 -0.071 0.418 81 N N 7.447 126.036 118.700 -0.185 0.000 2.558 81 N HA 0.581 5.467 4.740 -0.140 -0.230 0.242 81 N C -1.474 173.957 175.510 -0.132 0.000 0.979 81 N CA -0.310 52.661 53.050 -0.131 0.000 0.931 81 N CB 1.383 39.827 38.487 -0.072 0.000 1.122 81 N HN 0.422 8.718 8.380 -0.140 0.000 0.508 82 M N 3.140 122.646 119.600 -0.158 0.000 2.619 82 M HA 0.356 4.824 4.480 -0.111 -0.054 0.297 82 M C -2.004 174.218 176.300 -0.129 0.000 1.229 82 M CA -0.776 54.437 55.300 -0.145 0.000 0.860 82 M CB 5.098 37.581 32.600 -0.195 0.000 1.741 82 M HN 0.019 8.203 8.290 -0.177 0.000 0.462 83 T N 2.258 116.749 114.554 -0.106 0.000 2.895 83 T HA 0.456 4.881 4.350 -0.090 -0.129 0.283 83 T C -0.680 173.963 174.700 -0.096 0.000 1.014 83 T CA -0.504 61.543 62.100 -0.089 0.000 1.037 83 T CB 1.533 70.362 68.868 -0.064 0.000 1.006 83 T HN -0.018 8.164 8.240 -0.096 0.000 0.468 84 L N 2.002 123.173 121.223 -0.087 0.000 2.304 84 L HA 0.860 5.367 4.340 -0.092 -0.222 0.268 84 L C -1.294 175.541 176.870 -0.058 0.000 1.010 84 L CA -2.072 52.719 54.840 -0.083 0.000 0.813 84 L CB 2.982 44.986 42.059 -0.091 0.000 1.315 84 L HN 0.010 8.193 8.230 -0.078 0.000 0.445 85 Q N -0.110 119.660 119.800 -0.051 0.000 2.316 85 Q HA 0.250 4.569 4.340 -0.036 0.000 0.264 85 Q C -0.965 175.015 176.000 -0.032 0.000 0.987 85 Q CA -1.201 54.579 55.803 -0.038 0.000 0.852 85 Q CB 2.745 31.463 28.738 -0.033 0.000 1.287 85 Q HN -0.084 8.152 8.270 -0.056 0.000 0.448 86 R N 5.927 126.412 120.500 -0.026 0.000 2.582 86 R HA 0.038 4.365 4.340 -0.021 0.000 0.271 86 R C -1.650 174.640 176.300 -0.017 0.000 1.078 86 R CA 0.023 56.111 56.100 -0.020 0.000 1.127 86 R CB 0.085 30.374 30.300 -0.018 0.000 1.038 86 R HN 0.204 8.459 8.270 -0.025 0.000 0.500 87 A N 2.976 125.788 122.820 -0.014 0.000 2.530 87 A HA 0.192 4.506 4.320 -0.011 0.000 0.279 87 A C -1.275 176.304 177.584 -0.008 0.000 1.109 87 A CA -0.483 51.547 52.037 -0.011 0.000 0.763 87 A CB 0.836 19.829 19.000 -0.012 0.000 1.257 87 A HN -0.005 8.138 8.150 -0.013 0.000 0.424 88 S N 1.310 117.006 115.700 -0.007 0.000 2.848 88 S HA -0.368 4.099 4.470 -0.005 0.000 0.633 88 S C -0.062 174.535 174.600 -0.005 0.000 3.136 88 S CA 0.785 58.981 58.200 -0.006 0.000 3.383 88 S CB -0.524 62.673 63.200 -0.005 0.000 0.331 88 S HN 0.020 8.325 8.310 -0.008 0.000 1.769 89 A N -0.168 122.650 122.820 -0.003 0.000 2.363 89 A HA 0.094 4.414 4.320 -0.001 0.000 0.270 89 A C -0.002 177.581 177.584 -0.001 0.000 1.121 89 A CA -0.063 51.973 52.037 -0.002 0.000 0.800 89 A CB 0.470 19.469 19.000 -0.001 0.000 1.052 89 A HN 0.016 8.164 8.150 -0.003 0.000 0.493 90 A N 3.153 125.974 122.820 0.002 0.000 3.079 90 A HA 0.126 4.446 4.320 -0.001 0.000 0.315 90 A C -1.508 176.078 177.584 0.005 0.000 1.334 90 A CA -0.418 51.621 52.037 0.002 0.000 1.048 90 A CB -1.411 17.592 19.000 0.005 0.000 1.156 90 A HN 0.391 8.543 8.150 0.003 0.000 0.523 91 A N 1.212 124.033 122.820 0.002 0.000 2.547 91 A HA 0.151 4.473 4.320 0.002 0.000 0.298 91 A C -2.232 175.352 177.584 0.001 0.000 1.062 91 A CA 0.011 52.050 52.037 0.003 0.000 0.748 91 A CB 1.739 20.743 19.000 0.006 0.000 1.288 91 A HN -0.271 7.880 8.150 0.001 0.000 0.396 92 K N 1.870 122.270 120.400 -0.000 0.000 2.371 92 K HA 0.372 4.691 4.320 -0.000 0.000 0.251 92 K C -1.157 175.443 176.600 -0.000 0.000 0.934 92 K CA -0.562 55.725 56.287 -0.001 0.000 0.798 92 K CB 1.305 33.804 32.500 -0.002 0.000 1.204 92 K HN 0.083 8.332 8.250 -0.001 0.000 0.427 93 S N 1.562 117.262 115.700 -0.000 0.000 2.561 93 S HA 0.147 4.618 4.470 0.000 0.000 0.303 93 S C -0.723 173.877 174.600 -0.000 0.000 1.110 93 S CA -0.040 58.160 58.200 0.000 0.000 1.034 93 S CB 1.086 64.286 63.200 0.001 0.000 1.010 93 S HN 0.084 8.394 8.310 -0.000 0.000 0.482 94 E N 5.558 125.758 120.200 -0.000 0.000 2.115 94 E HA 0.258 4.608 4.350 -0.000 0.000 0.282 94 E C -2.001 174.599 176.600 0.000 0.000 0.987 94 E CA -2.107 54.293 56.400 -0.000 0.000 0.797 94 E CB 0.791 30.491 29.700 -0.000 0.000 1.086 94 E HN 0.162 8.521 8.360 -0.000 0.000 0.397 95 P HA 0.163 4.583 4.420 0.000 0.000 0.279 95 P C -1.125 176.175 177.300 0.000 0.000 1.239 95 P CA -0.474 62.626 63.100 0.000 0.000 0.789 95 P CB 0.837 32.538 31.700 0.000 0.000 0.933 96 V N 1.047 120.961 119.914 0.000 0.000 2.732 96 V HA 0.137 4.257 4.120 0.000 0.000 0.297 96 V C -0.559 175.535 176.094 0.000 0.000 1.060 96 V CA -0.013 62.288 62.300 0.000 0.000 1.038 96 V CB 1.147 32.970 31.823 0.001 0.000 1.003 96 V HN 0.020 8.210 8.190 0.000 0.000 0.481 97 S N 4.733 120.433 115.700 0.000 0.000 2.532 97 S HA 0.293 4.763 4.470 0.000 0.000 0.301 97 S C -1.402 173.198 174.600 0.000 0.000 1.083 97 S CA -0.610 57.591 58.200 0.000 0.000 1.025 97 S CB 1.302 64.502 63.200 0.000 0.000 1.056 97 S HN 0.232 8.542 8.310 0.000 0.000 0.494 98 S N 0.430 116.130 115.700 0.000 0.000 2.565 98 S HA 0.278 4.748 4.470 0.000 0.000 0.269 98 S C -1.493 173.108 174.600 0.000 0.000 1.153 98 S CA 0.269 58.469 58.200 0.000 0.000 0.835 98 S CB 0.957 64.157 63.200 0.000 0.000 1.122 98 S HN 0.044 8.354 8.310 0.000 0.000 0.462 99 G N 1.450 110.251 108.800 0.000 0.000 2.574 99 G HA2 0.661 4.621 3.960 0.000 0.000 0.299 99 G HA3 0.661 4.621 3.960 0.000 0.000 0.299 99 G C -2.758 172.142 174.900 0.000 0.000 1.298 99 G CA -1.056 44.045 45.100 0.000 0.000 0.952 99 G HN 0.291 8.582 8.290 0.000 0.000 0.477 100 P HA 0.242 4.662 4.420 0.000 0.000 0.279 100 P C -1.121 176.180 177.300 0.000 0.000 1.282 100 P CA -0.695 62.406 63.100 0.000 0.000 0.788 100 P CB 1.323 33.023 31.700 0.000 0.000 1.139 101 S N -0.930 114.770 115.700 0.000 0.000 2.536 101 S HA 0.254 4.725 4.470 0.000 0.000 0.298 101 S C -0.475 174.125 174.600 0.000 0.000 1.083 101 S CA -0.584 57.616 58.200 0.000 0.000 0.995 101 S CB 1.171 64.371 63.200 0.000 0.000 1.058 101 S HN -0.061 8.250 8.310 0.000 0.000 0.488 102 S N 2.461 118.161 115.700 0.000 0.000 2.584 102 S HA 0.152 4.622 4.470 0.000 0.000 0.273 102 S C 0.576 175.176 174.600 0.000 0.000 1.311 102 S CA -0.140 58.060 58.200 0.000 0.000 1.034 102 S CB 0.778 63.978 63.200 0.000 0.000 0.939 102 S HN 0.133 8.443 8.310 0.000 0.000 0.513 103 G N 0.000 108.800 108.800 0.000 0.000 5.446 103 G HA2 0.000 nan 3.960 nan 0.000 0.244 103 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 103 G CA 0.000 45.100 45.100 0.000 0.000 0.502 103 G HN 0.000 8.290 8.290 0.000 0.000 0.925