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 1gm1_9_A DATA FIRST_RESID 9 DATA SEQUENCE KPGDTFEVEL AKTDGSLGIS VTGGVNTSVR HGGIYVKAII PKGAAESDGR DATA SEQUENCE IHKGDRVLAV NGVSLEGATH KQAVETLRNT GQVVHLLLEK GQVP 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 9 K HA 0.000 4.341 4.320 0.035 0.000 0.191 9 K C 0.000 176.624 176.600 0.040 0.000 0.988 9 K CA 0.000 56.306 56.287 0.032 0.000 0.838 9 K CB 0.000 32.518 32.500 0.030 0.000 1.064 10 P HA -0.024 4.435 4.420 0.065 0.000 0.289 10 P C 0.044 177.348 177.300 0.008 0.000 1.299 10 P CA -0.035 63.089 63.100 0.040 0.000 0.766 10 P CB 0.563 32.289 31.700 0.043 0.000 1.226 11 G N -2.211 106.577 108.800 -0.019 0.000 2.157 11 G HA2 -0.419 3.518 3.960 -0.039 0.000 0.239 11 G HA3 -0.419 3.584 3.960 -0.063 -0.080 0.239 11 G C -0.674 174.148 174.900 -0.130 0.000 0.982 11 G CA -0.108 44.956 45.100 -0.060 0.000 0.650 11 G HN 0.039 8.326 8.290 -0.005 0.000 0.527 12 D N 0.011 120.300 120.400 -0.185 0.000 2.344 12 D HA 0.163 4.674 4.640 -0.215 0.000 0.244 12 D C -1.228 174.634 176.300 -0.729 0.000 1.134 12 D CA -0.675 53.129 54.000 -0.327 0.000 0.930 12 D CB 1.267 41.974 40.800 -0.156 0.000 1.175 12 D HN -0.363 7.892 8.370 -0.112 0.048 0.437 13 T N -1.413 112.736 114.554 -0.674 0.000 2.829 13 T HA 0.857 4.942 4.350 -0.750 -0.185 0.280 13 T C -1.011 173.368 174.700 -0.536 0.000 0.999 13 T CA -1.270 60.456 62.100 -0.623 0.000 0.983 13 T CB 2.067 70.776 68.868 -0.264 0.000 0.968 13 T HN -0.090 7.898 8.240 -0.421 0.000 0.446 14 F N 2.077 122.033 119.950 0.009 0.000 2.608 14 F HA 0.328 4.867 4.527 0.021 0.000 0.309 14 F C -1.968 173.849 175.800 0.028 0.000 1.103 14 F CA -1.088 56.923 58.000 0.019 0.000 0.954 14 F CB 2.955 41.967 39.000 0.020 0.000 1.267 14 F HN 0.693 8.817 8.300 -0.295 0.000 0.444 15 E N 2.050 122.397 120.200 0.244 0.000 2.081 15 E HA 0.396 5.018 4.350 0.172 -0.169 0.276 15 E C -0.781 175.942 176.600 0.205 0.000 0.950 15 E CA -0.708 55.817 56.400 0.208 0.000 0.776 15 E CB 1.168 31.004 29.700 0.227 0.000 1.094 15 E HN 0.314 8.820 8.360 0.242 0.000 0.402 16 V N 6.954 126.987 119.914 0.199 0.000 2.304 16 V HA 0.123 4.295 4.120 0.088 0.000 0.269 16 V C -1.297 174.881 176.094 0.140 0.000 1.036 16 V CA -0.829 61.550 62.300 0.132 0.000 0.840 16 V CB 0.972 32.857 31.823 0.103 0.000 1.036 16 V HN 0.778 8.974 8.190 0.204 0.117 0.466 17 E N 8.190 128.421 120.200 0.052 0.000 2.001 17 E HA 0.262 4.794 4.350 0.004 -0.179 0.279 17 E C -1.213 175.381 176.600 -0.011 0.000 1.045 17 E CA -0.414 55.969 56.400 -0.028 0.000 0.833 17 E CB 0.222 29.821 29.700 -0.168 0.000 1.077 17 E HN 0.265 8.642 8.360 0.027 0.000 0.397 18 L N 5.494 126.725 121.223 0.013 0.000 2.365 18 L HA 0.381 4.721 4.340 -0.000 0.000 0.273 18 L C -2.562 174.312 176.870 0.007 0.000 1.000 18 L CA -1.429 53.416 54.840 0.010 0.000 0.819 18 L CB 3.897 45.969 42.059 0.022 0.000 1.284 18 L HN 0.760 8.908 8.230 0.035 0.103 0.418 19 A N 4.757 127.577 122.820 0.000 0.000 2.260 19 A HA 0.607 5.129 4.320 0.003 -0.200 0.314 19 A C -0.381 177.206 177.584 0.005 0.000 1.257 19 A CA -1.640 50.398 52.037 0.001 0.000 0.871 19 A CB 0.697 19.694 19.000 -0.005 0.000 1.166 19 A HN 0.207 8.355 8.150 -0.003 0.000 0.522 20 K N 5.136 125.541 120.400 0.008 0.000 2.132 20 K HA -0.059 4.267 4.320 0.010 0.000 0.240 20 K C -0.364 176.239 176.600 0.006 0.000 1.036 20 K CA -0.180 56.112 56.287 0.009 0.000 0.888 20 K CB 0.786 33.293 32.500 0.011 0.000 1.071 20 K HN 0.118 8.374 8.250 0.009 0.000 0.502 21 T N -0.103 114.454 114.554 0.006 0.000 3.070 21 T HA 0.076 4.428 4.350 0.003 0.000 0.295 21 T C 0.023 174.726 174.700 0.005 0.000 1.221 21 T CA -0.423 61.679 62.100 0.005 0.000 0.926 21 T CB 1.572 70.442 68.868 0.005 0.000 2.158 21 T HN 0.048 8.293 8.240 0.008 0.000 0.573 22 D N -0.808 119.595 120.400 0.005 0.000 2.600 22 D HA -0.133 4.509 4.640 0.004 0.000 0.226 22 D C 0.264 176.567 176.300 0.006 0.000 1.119 22 D CA 0.909 54.912 54.000 0.005 0.000 1.051 22 D CB -1.542 39.260 40.800 0.004 0.000 1.106 22 D HN 0.045 8.418 8.370 0.004 0.000 0.491 23 G N 2.417 111.221 108.800 0.006 0.000 2.175 23 G HA2 -0.349 3.615 3.960 0.007 0.000 0.244 23 G HA3 -0.349 3.616 3.960 0.008 0.000 0.244 23 G C -0.972 173.933 174.900 0.009 0.000 0.982 23 G CA 0.011 45.116 45.100 0.007 0.000 0.641 23 G HN -0.152 8.099 8.290 0.007 0.043 0.527 24 S N -0.683 115.023 115.700 0.010 0.000 2.500 24 S HA 0.342 4.820 4.470 0.012 0.000 0.301 24 S C -0.474 174.134 174.600 0.013 0.000 1.092 24 S CA -2.051 56.156 58.200 0.011 0.000 1.030 24 S CB 0.807 64.013 63.200 0.010 0.000 1.031 24 S HN -0.506 7.748 8.310 0.009 0.061 0.483 25 L N 6.526 127.759 121.223 0.016 0.000 2.356 25 L HA 0.129 4.479 4.340 0.017 0.000 0.193 25 L C -0.113 176.768 176.870 0.019 0.000 1.087 25 L CA 0.775 55.626 54.840 0.018 0.000 0.817 25 L CB 0.945 43.017 42.059 0.022 0.000 1.035 25 L HN 0.754 8.994 8.230 0.017 0.000 0.482 26 G N -5.397 103.416 108.800 0.020 0.000 2.223 26 G HA2 -0.195 3.778 3.960 0.023 0.000 0.200 26 G HA3 -0.195 3.776 3.960 0.018 0.000 0.200 26 G C -1.849 173.064 174.900 0.022 0.000 1.061 26 G CA -0.682 44.431 45.100 0.021 0.000 0.790 26 G HN 0.046 8.349 8.290 0.020 0.000 0.498 27 I N -5.478 115.106 120.570 0.023 0.000 2.608 27 I HA 0.665 4.848 4.170 0.020 0.000 0.295 27 I C -2.347 173.785 176.117 0.026 0.000 1.049 27 I CA -2.344 58.971 61.300 0.024 0.000 1.063 27 I CB 3.128 41.146 38.000 0.030 0.000 1.248 27 I HN -0.681 7.543 8.210 0.023 0.000 0.424 28 S N 4.669 120.382 115.700 0.022 0.000 2.521 28 S HA 0.485 4.983 4.470 0.047 0.000 0.295 28 S C -1.542 173.075 174.600 0.028 0.000 1.098 28 S CA -0.817 57.401 58.200 0.030 0.000 0.999 28 S CB 2.441 65.653 63.200 0.020 0.000 1.034 28 S HN 0.115 8.433 8.310 0.013 0.000 0.483 29 V N -0.007 119.936 119.914 0.048 0.000 3.103 29 V HA 1.045 5.316 4.120 0.022 -0.137 0.318 29 V C -1.385 174.671 176.094 -0.063 0.000 1.114 29 V CA -3.690 58.630 62.300 0.032 0.000 1.020 29 V CB 3.245 35.114 31.823 0.077 0.000 1.085 29 V HN 0.133 8.373 8.190 0.084 0.000 0.446 30 T N -0.609 113.875 114.554 -0.116 0.000 2.816 30 T HA 0.371 4.287 4.350 -0.723 0.000 0.299 30 T C -1.325 173.286 174.700 -0.148 0.000 1.230 30 T CA -1.988 59.930 62.100 -0.302 0.000 1.007 30 T CB 1.479 70.234 68.868 -0.187 0.000 1.289 30 T HN 0.485 8.716 8.240 -0.015 0.000 0.508 31 G N 0.757 109.466 108.800 -0.150 0.000 2.236 31 G HA2 -0.120 4.066 3.960 0.133 0.000 0.231 31 G HA3 -0.120 3.878 3.960 0.063 0.000 0.231 31 G C -2.416 172.533 174.900 0.081 0.000 1.334 31 G CA -0.212 44.917 45.100 0.049 0.000 1.137 31 G HN 0.161 8.285 8.290 -0.277 0.000 0.482 32 G N -2.604 106.269 108.800 0.121 0.000 2.541 32 G HA2 -0.284 3.749 3.960 0.121 0.000 0.686 32 G HA3 -0.284 3.894 3.960 0.101 -0.157 0.686 32 G C -0.706 174.255 174.900 0.101 0.000 1.286 32 G CA -0.517 44.650 45.100 0.112 0.000 0.894 32 G HN -0.327 7.934 8.290 0.139 0.113 0.575 33 V N -1.399 118.562 119.914 0.078 0.000 2.436 33 V HA -0.181 3.984 4.120 0.074 0.000 0.240 33 V C 1.284 177.408 176.094 0.050 0.000 1.040 33 V CA 2.458 64.796 62.300 0.063 0.000 1.052 33 V CB 0.439 32.289 31.823 0.046 0.000 0.707 33 V HN 0.220 8.453 8.190 0.071 0.000 0.469 34 N N -3.141 115.587 118.700 0.046 0.000 2.322 34 N HA 0.032 4.788 4.740 0.026 0.000 0.194 34 N C -0.556 174.976 175.510 0.037 0.000 1.126 34 N CA 0.356 53.427 53.050 0.034 0.000 0.845 34 N CB 0.079 38.583 38.487 0.029 0.000 0.976 34 N HN 0.148 8.558 8.380 0.050 0.000 0.475 35 T N 0.936 115.521 114.554 0.051 0.000 2.754 35 T HA 0.092 4.471 4.350 0.048 0.000 0.286 35 T C -0.354 174.370 174.700 0.039 0.000 0.997 35 T CA -0.057 62.074 62.100 0.051 0.000 0.982 35 T CB 1.017 69.925 68.868 0.066 0.000 1.027 35 T HN -0.525 7.668 8.240 0.060 0.084 0.529 36 S N 0.611 116.330 115.700 0.032 0.000 2.547 36 S HA -0.169 4.310 4.470 0.015 0.000 0.235 36 S C -0.379 174.241 174.600 0.034 0.000 0.980 36 S CA 1.142 59.356 58.200 0.023 0.000 0.941 36 S CB -0.272 62.937 63.200 0.016 0.000 0.763 36 S HN 0.195 8.523 8.310 0.032 0.000 0.532 37 V N -2.464 117.487 119.914 0.062 0.000 2.302 37 V HA -0.059 4.162 4.120 0.167 0.000 0.244 37 V C -0.634 175.540 176.094 0.133 0.000 1.160 37 V CA -0.670 61.714 62.300 0.140 0.000 1.127 37 V CB -1.926 29.978 31.823 0.135 0.000 1.253 37 V HN -0.427 7.738 8.190 0.055 0.058 0.496 38 R N 7.493 127.987 120.500 -0.009 0.000 4.980 38 R HA -0.064 4.249 4.340 -0.045 0.000 0.190 38 R C -0.599 175.516 176.300 -0.308 0.000 2.095 38 R CA 0.382 56.401 56.100 -0.134 0.000 1.717 38 R CB -1.866 28.339 30.300 -0.159 0.000 1.337 38 R HN 0.257 8.509 8.270 -0.029 0.000 0.820 39 H N -1.923 117.164 119.070 0.029 0.000 2.162 39 H HA 0.324 4.904 4.556 0.040 0.000 0.228 39 H C 0.609 175.980 175.328 0.072 0.000 0.941 39 H CA 0.506 56.586 56.048 0.053 0.000 1.213 39 H CB 2.396 32.202 29.762 0.074 0.000 1.318 39 H HN 0.244 8.532 8.280 0.166 0.092 0.496 40 G N -2.131 106.816 108.800 0.245 0.000 4.077 40 G HA2 -0.154 3.878 3.960 0.119 0.000 0.199 40 G HA3 -0.154 3.872 3.960 0.109 0.000 0.199 40 G C -1.773 173.212 174.900 0.142 0.000 1.302 40 G CA -0.000 45.188 45.100 0.147 0.000 0.918 40 G HN 0.148 8.620 8.290 0.303 0.000 0.369 41 G N -0.948 107.959 108.800 0.179 0.000 2.588 41 G HA2 0.328 4.217 3.960 -0.118 0.000 0.281 41 G HA3 0.328 4.284 3.960 -0.007 0.000 0.281 41 G C -0.914 174.018 174.900 0.053 0.000 1.236 41 G CA -1.340 43.776 45.100 0.027 0.000 0.969 41 G HN -0.416 8.037 8.290 0.273 0.000 0.504 42 I N -0.269 120.236 120.570 -0.109 0.000 2.331 42 I HA 0.489 4.865 4.170 0.079 -0.159 0.292 42 I C -1.056 174.940 176.117 -0.202 0.000 0.998 42 I CA -2.338 58.934 61.300 -0.045 0.000 1.267 42 I CB -0.659 37.325 38.000 -0.027 0.000 1.386 42 I HN 0.286 8.392 8.210 -0.174 0.000 0.476 43 Y N 5.429 125.704 120.300 -0.041 0.000 2.570 43 Y HA 0.447 5.123 4.550 -0.033 -0.145 0.345 43 Y C -0.310 175.562 175.900 -0.046 0.000 1.014 43 Y CA -1.711 56.360 58.100 -0.048 0.000 1.063 43 Y CB 4.131 42.546 38.460 -0.076 0.000 1.272 43 Y HN 0.835 9.125 8.280 0.199 0.109 0.477 44 V N 1.094 121.086 119.914 0.131 0.000 2.439 44 V HA -0.142 4.001 4.120 0.038 0.000 0.271 44 V C 0.026 176.134 176.094 0.024 0.000 1.040 44 V CA 1.345 63.678 62.300 0.056 0.000 1.002 44 V CB -0.730 31.115 31.823 0.036 0.000 1.000 44 V HN 0.718 9.000 8.190 0.154 0.000 0.477 45 K N 9.835 130.233 120.400 -0.005 0.000 2.099 45 K HA -0.038 4.257 4.320 -0.042 0.000 0.203 45 K C -0.985 175.586 176.600 -0.048 0.000 1.047 45 K CA 0.980 57.247 56.287 -0.033 0.000 0.963 45 K CB 1.221 33.697 32.500 -0.040 0.000 0.759 45 K HN 0.399 8.651 8.250 0.002 0.000 0.451 46 A N -4.125 118.669 122.820 -0.043 0.000 2.609 46 A HA 0.241 4.501 4.320 -0.099 0.000 0.291 46 A C -2.902 174.651 177.584 -0.052 0.000 1.096 46 A CA -0.638 51.362 52.037 -0.061 0.000 0.684 46 A CB 2.826 21.802 19.000 -0.039 0.000 1.282 46 A HN -0.592 7.543 8.150 -0.025 0.000 0.412 47 I N 0.208 120.738 120.570 -0.067 0.000 2.389 47 I HA 0.342 4.639 4.170 -0.006 -0.131 0.288 47 I C -1.437 174.678 176.117 -0.002 0.000 0.999 47 I CA -2.967 58.319 61.300 -0.024 0.000 1.129 47 I CB 2.501 40.496 38.000 -0.009 0.000 1.288 47 I HN 0.092 8.246 8.210 -0.093 0.000 0.444 48 I N 10.281 130.857 120.570 0.010 0.000 2.452 48 I HA 0.202 4.376 4.170 0.007 0.000 0.287 48 I C -1.846 174.281 176.117 0.017 0.000 1.079 48 I CA -3.742 57.565 61.300 0.011 0.000 1.387 48 I CB -0.025 37.983 38.000 0.013 0.000 1.404 48 I HN 0.499 8.595 8.210 0.013 0.122 0.522 49 P HA -0.159 4.466 4.420 0.024 -0.191 0.263 49 P C -1.046 176.264 177.300 0.015 0.000 1.195 49 P CA 0.806 63.916 63.100 0.018 0.000 0.762 49 P CB -0.151 31.559 31.700 0.016 0.000 0.799 50 K N -1.346 119.064 120.400 0.016 0.000 3.399 50 K HA -0.319 4.040 4.320 0.011 -0.032 0.298 50 K C -0.325 176.283 176.600 0.012 0.000 1.326 50 K CA 0.642 56.936 56.287 0.012 0.000 0.874 50 K CB -2.879 29.627 32.500 0.009 0.000 1.403 50 K HN 0.484 9.081 8.250 0.019 -0.335 0.492 51 G N -4.021 104.789 108.800 0.016 0.000 2.476 51 G HA2 0.215 4.187 3.960 0.019 0.000 0.269 51 G HA3 0.215 4.183 3.960 0.014 0.000 0.269 51 G C -0.131 174.778 174.900 0.014 0.000 1.195 51 G CA -1.109 44.001 45.100 0.016 0.000 0.843 51 G HN -0.612 7.748 8.290 0.019 -0.059 0.545 52 A N 5.621 128.448 122.820 0.012 0.000 1.884 52 A HA -0.403 3.921 4.320 0.006 0.000 0.219 52 A C 1.405 178.995 177.584 0.011 0.000 1.197 52 A CA 3.168 55.211 52.037 0.010 0.000 0.637 52 A CB -0.231 18.774 19.000 0.009 0.000 0.827 52 A HN 0.108 8.266 8.150 0.012 0.000 0.450 53 A N -2.674 120.157 122.820 0.018 0.000 1.858 53 A HA -0.351 3.980 4.320 0.019 0.000 0.216 53 A C 1.620 179.222 177.584 0.030 0.000 1.190 53 A CA 2.922 54.973 52.037 0.024 0.000 0.617 53 A CB -1.174 17.845 19.000 0.031 0.000 0.827 53 A HN 0.285 8.336 8.150 0.019 0.111 0.443 54 E N -1.031 119.190 120.200 0.036 0.000 2.068 54 E HA -0.480 3.915 4.350 0.076 0.000 0.207 54 E C 1.942 178.569 176.600 0.045 0.000 1.032 54 E CA 3.048 59.478 56.400 0.051 0.000 0.839 54 E CB -0.452 29.272 29.700 0.041 0.000 0.758 54 E HN 0.026 8.405 8.360 0.031 0.000 0.457 55 S N -3.390 112.323 115.700 0.022 0.000 2.428 55 S HA -0.217 4.259 4.470 0.010 0.000 0.230 55 S C 2.194 176.789 174.600 -0.009 0.000 1.014 55 S CA 1.988 60.193 58.200 0.007 0.000 0.957 55 S CB -0.010 63.192 63.200 0.003 0.000 0.784 55 S HN -0.427 7.895 8.310 0.020 0.000 0.499 56 D N 0.349 120.742 120.400 -0.011 0.000 2.084 56 D HA -0.166 4.455 4.640 -0.032 0.000 0.196 56 D C 0.977 177.245 176.300 -0.053 0.000 0.985 56 D CA 1.459 55.442 54.000 -0.029 0.000 0.826 56 D CB 0.859 41.644 40.800 -0.024 0.000 0.978 56 D HN -0.800 7.543 8.370 -0.000 0.026 0.456 57 G N -1.902 106.868 108.800 -0.051 0.000 2.135 57 G HA2 -0.270 3.630 3.960 -0.100 0.000 0.183 57 G HA3 -0.270 3.662 3.960 -0.047 0.000 0.183 57 G C -0.074 174.744 174.900 -0.137 0.000 1.004 57 G CA -0.178 44.874 45.100 -0.081 0.000 0.677 57 G HN -0.445 7.831 8.290 -0.022 0.000 0.512 58 R N -1.619 118.787 120.500 -0.157 0.000 2.112 58 R HA 0.000 4.044 4.340 -0.494 0.000 0.216 58 R C 0.041 176.277 176.300 -0.106 0.000 1.080 58 R CA 0.795 56.714 56.100 -0.302 0.000 0.996 58 R CB 0.488 30.589 30.300 -0.331 0.000 0.902 58 R HN 0.207 8.417 8.270 -0.100 0.000 0.449 59 I N -1.639 118.944 120.570 0.022 0.000 2.321 59 I HA 0.012 4.385 4.170 0.156 -0.110 0.291 59 I C -1.317 174.907 176.117 0.177 0.000 0.998 59 I CA -0.288 61.079 61.300 0.111 0.000 1.227 59 I CB 0.535 38.587 38.000 0.087 0.000 1.368 59 I HN -0.222 7.990 8.210 0.003 0.000 0.466 60 H N 7.710 126.810 119.070 0.050 0.000 2.959 60 H HA 0.314 4.886 4.556 0.027 0.000 0.296 60 H C -1.585 173.772 175.328 0.049 0.000 1.421 60 H CA -1.594 54.478 56.048 0.039 0.000 1.206 60 H CB 4.269 34.049 29.762 0.030 0.000 1.891 60 H HN 1.022 9.851 8.280 0.223 -0.414 0.573 61 K N 0.088 120.225 120.400 -0.438 0.000 2.412 61 K HA -0.339 3.875 4.320 -0.177 0.000 0.284 61 K C 0.391 176.958 176.600 -0.056 0.000 1.046 61 K CA 1.778 57.908 56.287 -0.262 0.000 0.999 61 K CB -0.300 31.972 32.500 -0.379 0.000 0.941 61 K HN 0.259 7.646 8.250 -1.439 0.000 0.474 62 G N 6.808 115.609 108.800 0.002 0.000 2.175 62 G HA2 -0.333 3.647 3.960 0.033 0.000 0.244 62 G HA3 -0.333 3.656 3.960 0.049 0.000 0.244 62 G C -0.277 174.714 174.900 0.150 0.000 0.982 62 G CA -0.217 44.917 45.100 0.058 0.000 0.641 62 G HN 0.472 8.760 8.290 -0.004 0.000 0.527 63 D N 1.627 122.107 120.400 0.134 0.000 2.344 63 D HA 0.084 4.883 4.640 0.132 -0.080 0.244 63 D C -1.777 174.570 176.300 0.078 0.000 1.134 63 D CA 0.592 54.669 54.000 0.127 0.000 0.930 63 D CB 0.932 41.812 40.800 0.134 0.000 1.175 63 D HN -0.548 7.835 8.370 0.097 0.046 0.437 64 R N 1.528 121.998 120.500 -0.050 0.000 2.255 64 R HA 0.311 4.389 4.340 -0.627 -0.114 0.326 64 R C -0.954 175.211 176.300 -0.225 0.000 0.986 64 R CA -1.488 54.413 56.100 -0.332 0.000 0.847 64 R CB 1.166 31.244 30.300 -0.369 0.000 1.111 64 R HN 0.505 8.766 8.270 -0.014 0.000 0.452 65 V N 7.141 126.911 119.914 -0.239 0.000 2.408 65 V HA -0.077 3.995 4.120 -0.079 0.000 0.267 65 V C -1.078 174.932 176.094 -0.139 0.000 1.047 65 V CA 0.840 63.062 62.300 -0.129 0.000 0.937 65 V CB -0.373 31.403 31.823 -0.077 0.000 0.999 65 V HN 0.417 8.408 8.190 -0.332 0.000 0.472 66 L N 7.413 128.575 121.223 -0.102 0.000 2.200 66 L HA 0.044 4.320 4.340 -0.108 0.000 0.200 66 L C -0.520 176.306 176.870 -0.074 0.000 1.072 66 L CA 1.110 55.893 54.840 -0.095 0.000 0.787 66 L CB 0.698 42.703 42.059 -0.090 0.000 0.957 66 L HN 0.196 8.378 8.230 -0.079 0.000 0.459 67 A N -5.249 117.532 122.820 -0.066 0.000 2.547 67 A HA 0.606 5.011 4.320 -0.055 -0.118 0.297 67 A C -2.791 174.759 177.584 -0.056 0.000 1.056 67 A CA -0.734 51.264 52.037 -0.065 0.000 0.688 67 A CB 3.977 22.925 19.000 -0.087 0.000 1.282 67 A HN -0.130 7.984 8.150 -0.061 0.000 0.400 68 V N 2.406 122.294 119.914 -0.043 0.000 2.334 68 V HA 0.324 4.436 4.120 -0.013 0.000 0.281 68 V C -0.729 175.351 176.094 -0.023 0.000 1.016 68 V CA -2.375 59.912 62.300 -0.022 0.000 0.832 68 V CB 1.802 33.622 31.823 -0.006 0.000 0.999 68 V HN 0.623 8.698 8.190 -0.041 0.090 0.439 69 N N 9.215 127.906 118.700 -0.014 0.000 2.725 69 N HA -0.373 4.539 4.740 0.069 -0.130 0.249 69 N C -0.572 174.928 175.510 -0.016 0.000 1.103 69 N CA 1.260 54.321 53.050 0.019 0.000 0.707 69 N CB -0.682 37.829 38.487 0.040 0.000 1.043 69 N HN 0.924 9.205 8.380 -0.008 0.094 0.553 70 G N -5.247 103.494 108.800 -0.098 0.000 2.284 70 G HA2 -0.351 3.581 3.960 -0.046 0.000 0.216 70 G HA3 -0.351 3.517 3.960 -0.153 0.000 0.216 70 G C -0.783 174.075 174.900 -0.070 0.000 1.009 70 G CA -0.125 44.919 45.100 -0.093 0.000 0.625 70 G HN -0.249 7.931 8.290 -0.157 0.016 0.501 71 V N 4.167 124.051 119.914 -0.049 0.000 2.407 71 V HA 0.185 4.285 4.120 -0.032 0.000 0.278 71 V C -0.714 175.356 176.094 -0.040 0.000 1.037 71 V CA -1.302 60.977 62.300 -0.035 0.000 0.900 71 V CB 1.367 33.178 31.823 -0.020 0.000 0.983 71 V HN 0.004 7.992 8.190 -0.043 0.176 0.459 72 S N 6.627 122.305 115.700 -0.037 0.000 2.531 72 S HA -0.012 4.544 4.470 -0.048 -0.116 0.279 72 S C 0.438 175.020 174.600 -0.030 0.000 1.305 72 S CA 0.577 58.754 58.200 -0.038 0.000 1.058 72 S CB 0.539 63.718 63.200 -0.035 0.000 0.899 72 S HN 0.246 8.536 8.310 -0.032 0.000 0.493 73 L N 2.655 123.857 121.223 -0.036 0.000 2.928 73 L HA 0.130 4.459 4.340 -0.018 0.000 0.236 73 L C -0.440 176.413 176.870 -0.028 0.000 1.290 73 L CA -0.352 54.471 54.840 -0.029 0.000 1.099 73 L CB -0.447 41.592 42.059 -0.034 0.000 1.437 73 L HN 0.604 8.700 8.230 -0.046 0.106 0.493 74 E N -0.440 119.746 120.200 -0.024 0.000 2.301 74 E HA 0.005 4.346 4.350 -0.015 0.000 0.275 74 E C 1.401 177.999 176.600 -0.003 0.000 1.030 74 E CA 0.533 56.924 56.400 -0.015 0.000 0.852 74 E CB 0.637 30.327 29.700 -0.017 0.000 1.060 74 E HN -0.394 7.866 8.360 -0.025 0.085 0.401 75 G N 3.972 112.776 108.800 0.007 0.000 2.396 75 G HA2 -0.389 3.576 3.960 0.008 0.000 0.242 75 G HA3 -0.389 3.581 3.960 0.017 0.000 0.242 75 G C -0.968 173.943 174.900 0.018 0.000 1.069 75 G CA 0.309 45.416 45.100 0.012 0.000 0.633 75 G HN 0.543 8.839 8.290 0.010 0.000 0.517 76 A N 1.500 124.329 122.820 0.015 0.000 2.386 76 A HA 0.130 4.461 4.320 0.019 0.000 0.248 76 A C -0.536 177.071 177.584 0.039 0.000 1.082 76 A CA -0.129 51.920 52.037 0.021 0.000 0.789 76 A CB 0.555 19.563 19.000 0.014 0.000 1.025 76 A HN -0.595 7.443 8.150 0.008 0.116 0.490 77 T N -1.351 113.231 114.554 0.046 0.000 2.849 77 T HA 0.049 4.450 4.350 0.085 0.000 0.276 77 T C 0.732 175.499 174.700 0.112 0.000 0.971 77 T CA -0.801 61.343 62.100 0.075 0.000 0.949 77 T CB 2.361 71.265 68.868 0.060 0.000 1.093 77 T HN -0.108 8.151 8.240 0.033 0.000 0.545 78 H N 3.331 122.417 119.070 0.026 0.000 2.319 78 H HA -0.419 4.154 4.556 0.028 0.000 0.299 78 H C 1.413 176.752 175.328 0.017 0.000 1.092 78 H CA 3.885 59.949 56.048 0.026 0.000 1.302 78 H CB 0.220 30.000 29.762 0.031 0.000 1.373 78 H HN 0.641 9.059 8.280 0.230 0.000 0.497 79 K N -1.548 118.772 120.400 -0.134 0.000 2.044 79 K HA -0.430 3.710 4.320 -0.300 0.000 0.210 79 K C 2.258 178.814 176.600 -0.074 0.000 1.049 79 K CA 3.529 59.712 56.287 -0.173 0.000 0.927 79 K CB -0.483 31.948 32.500 -0.116 0.000 0.713 79 K HN -0.010 8.212 8.250 -0.048 0.000 0.443 80 Q N -1.666 118.122 119.800 -0.021 0.000 2.061 80 Q HA -0.334 3.998 4.340 -0.013 0.000 0.204 80 Q C 2.558 178.559 176.000 0.002 0.000 0.984 80 Q CA 2.826 58.626 55.803 -0.006 0.000 0.846 80 Q CB -0.413 28.329 28.738 0.007 0.000 0.902 80 Q HN -0.736 7.531 8.270 -0.005 0.000 0.421 81 A N -0.656 122.178 122.820 0.023 0.000 1.933 81 A HA -0.268 4.065 4.320 0.021 0.000 0.218 81 A C 2.349 179.951 177.584 0.031 0.000 1.175 81 A CA 3.094 55.152 52.037 0.034 0.000 0.628 81 A CB -0.774 18.266 19.000 0.065 0.000 0.814 81 A HN -0.218 7.955 8.150 0.039 0.000 0.444 82 V N -0.749 119.176 119.914 0.020 0.000 2.307 82 V HA -0.549 3.590 4.120 0.032 0.000 0.245 82 V C 2.077 178.166 176.094 -0.009 0.000 1.045 82 V CA 4.910 67.212 62.300 0.004 0.000 1.024 82 V CB -0.290 31.501 31.823 -0.053 0.000 0.651 82 V HN -0.308 7.800 8.190 0.004 0.084 0.449 83 E N -1.063 119.124 120.200 -0.023 0.000 2.150 83 E HA -0.318 4.022 4.350 -0.016 0.000 0.193 83 E C 2.786 179.383 176.600 -0.006 0.000 0.985 83 E CA 3.175 59.565 56.400 -0.017 0.000 0.814 83 E CB -0.260 29.426 29.700 -0.023 0.000 0.752 83 E HN -0.039 8.300 8.360 -0.035 0.000 0.466 84 T N 2.106 116.659 114.554 -0.001 0.000 2.746 84 T HA -0.245 4.106 4.350 0.003 0.000 0.267 84 T C 1.325 176.030 174.700 0.009 0.000 1.039 84 T CA 4.181 66.283 62.100 0.004 0.000 1.142 84 T CB -0.140 68.730 68.868 0.004 0.000 0.866 84 T HN -0.074 8.164 8.240 -0.002 0.000 0.444 85 L N -1.368 119.862 121.223 0.013 0.000 2.083 85 L HA -0.324 4.027 4.340 0.019 0.000 0.209 85 L C 1.638 178.517 176.870 0.015 0.000 1.083 85 L CA 2.915 57.766 54.840 0.017 0.000 0.752 85 L CB -0.214 41.860 42.059 0.025 0.000 0.899 85 L HN 0.048 8.111 8.230 0.014 0.176 0.433 86 R N -2.160 118.345 120.500 0.010 0.000 2.115 86 R HA -0.261 4.084 4.340 0.009 0.000 0.230 86 R C 2.190 178.493 176.300 0.006 0.000 1.111 86 R CA 3.077 59.181 56.100 0.007 0.000 0.976 86 R CB 0.002 30.303 30.300 0.002 0.000 0.870 86 R HN 0.055 8.329 8.270 0.007 0.000 0.445 87 N N -0.300 118.404 118.700 0.006 0.000 3.091 87 N HA -0.007 4.736 4.740 0.006 0.000 0.301 87 N C -1.528 173.988 175.510 0.010 0.000 1.325 87 N CA -0.559 52.495 53.050 0.006 0.000 1.143 87 N CB -1.040 37.449 38.487 0.004 0.000 1.450 87 N HN -0.502 7.784 8.380 0.005 0.097 0.542 88 T N -1.987 112.575 114.554 0.013 0.000 2.895 88 T HA 0.208 4.569 4.350 0.020 0.000 0.283 88 T C -0.338 174.372 174.700 0.016 0.000 1.014 88 T CA -1.422 60.688 62.100 0.017 0.000 1.037 88 T CB 2.394 71.274 68.868 0.021 0.000 1.006 88 T HN -0.630 7.526 8.240 0.012 0.091 0.468 89 G N 0.346 109.156 108.800 0.018 0.000 2.494 89 G HA2 -0.045 3.925 3.960 0.016 0.000 0.270 89 G HA3 -0.045 3.923 3.960 0.012 0.000 0.270 89 G C -0.786 174.123 174.900 0.014 0.000 1.423 89 G CA -1.139 43.970 45.100 0.015 0.000 1.055 89 G HN -0.170 8.133 8.290 0.022 0.000 0.536 90 Q N -1.833 117.973 119.800 0.011 0.000 2.046 90 Q HA -0.181 4.165 4.340 0.009 0.000 0.200 90 Q C -0.447 175.558 176.000 0.009 0.000 0.975 90 Q CA 2.121 57.929 55.803 0.008 0.000 0.836 90 Q CB 0.301 29.042 28.738 0.005 0.000 0.896 90 Q HN 0.073 8.349 8.270 0.010 0.000 0.428 91 V N -1.995 117.924 119.914 0.008 0.000 2.350 91 V HA 0.166 4.444 4.120 0.005 -0.156 0.276 91 V C -0.590 175.518 176.094 0.023 0.000 1.028 91 V CA -0.743 61.560 62.300 0.006 0.000 0.860 91 V CB 0.499 32.316 31.823 -0.010 0.000 0.990 91 V HN -0.476 7.720 8.190 0.009 0.000 0.453 92 V N 8.535 128.470 119.914 0.035 0.000 2.357 92 V HA 0.152 4.314 4.120 0.070 0.000 0.284 92 V C -1.844 174.319 176.094 0.115 0.000 1.018 92 V CA -0.948 61.390 62.300 0.065 0.000 0.841 92 V CB 1.698 33.550 31.823 0.049 0.000 0.991 92 V HN 1.224 9.314 8.190 0.025 0.115 0.437 93 H N 9.572 128.649 119.070 0.012 0.000 2.746 93 H HA 0.379 5.087 4.556 0.017 -0.142 0.269 93 H C -0.839 174.500 175.328 0.017 0.000 1.248 93 H CA -2.591 53.466 56.048 0.015 0.000 1.258 93 H CB 0.484 30.253 29.762 0.012 0.000 1.441 93 H HN 0.494 9.226 8.280 0.196 -0.334 0.508 94 L N 4.996 126.325 121.223 0.177 0.000 2.416 94 L HA 0.448 4.941 4.340 0.007 -0.149 0.262 94 L C -1.522 175.370 176.870 0.035 0.000 1.093 94 L CA -1.169 53.709 54.840 0.063 0.000 0.801 94 L CB 1.858 43.959 42.059 0.070 0.000 1.191 94 L HN 0.962 9.225 8.230 0.206 0.091 0.459 95 L N 1.526 122.738 121.223 -0.018 0.000 2.381 95 L HA 0.808 5.352 4.340 0.043 -0.177 0.274 95 L C -2.128 174.741 176.870 -0.003 0.000 0.988 95 L CA -1.183 53.652 54.840 -0.009 0.000 0.824 95 L CB 3.351 45.369 42.059 -0.068 0.000 1.263 95 L HN 0.412 8.623 8.230 -0.033 0.000 0.410 96 L N 2.070 123.311 121.223 0.031 0.000 2.376 96 L HA 0.885 5.280 4.340 -0.045 -0.082 0.258 96 L C -2.492 174.325 176.870 -0.089 0.000 1.013 96 L CA -2.169 52.673 54.840 0.004 0.000 0.822 96 L CB 3.538 45.641 42.059 0.073 0.000 1.388 96 L HN 0.879 9.157 8.230 0.079 0.000 0.413 97 E N -0.200 119.926 120.200 -0.124 0.000 2.195 97 E HA 0.530 4.831 4.350 -0.371 -0.174 0.271 97 E C -1.406 175.128 176.600 -0.109 0.000 0.923 97 E CA -2.264 54.015 56.400 -0.203 0.000 0.790 97 E CB 4.131 33.738 29.700 -0.154 0.000 1.155 97 E HN 0.693 8.997 8.360 -0.093 0.000 0.402 98 K N 6.182 126.489 120.400 -0.154 0.000 2.339 98 K HA 0.007 4.547 4.320 0.183 -0.110 0.286 98 K C 0.071 176.703 176.600 0.054 0.000 1.050 98 K CA -0.559 55.760 56.287 0.054 0.000 0.956 98 K CB 0.621 33.186 32.500 0.108 0.000 0.990 98 K HN 0.616 8.531 8.250 -0.379 0.107 0.475 99 G N 5.926 114.788 108.800 0.102 0.000 2.483 99 G HA2 0.003 4.222 3.960 0.115 0.000 0.248 99 G HA3 0.003 4.021 3.960 0.098 0.000 0.248 99 G C -1.344 173.602 174.900 0.077 0.000 1.248 99 G CA -0.310 44.849 45.100 0.098 0.000 0.838 99 G HN 0.565 9.379 8.290 0.137 -0.442 0.566 100 Q N 0.315 120.150 119.800 0.057 0.000 2.414 100 Q HA -0.038 4.327 4.340 0.041 0.000 0.206 100 Q C -0.941 175.081 176.000 0.035 0.000 1.058 100 Q CA -0.179 55.648 55.803 0.040 0.000 1.025 100 Q CB 1.199 29.954 28.738 0.028 0.000 1.196 100 Q HN 0.102 8.409 8.270 0.061 0.000 0.586 101 V N -0.642 119.289 119.914 0.028 0.000 2.711 101 V HA 0.370 4.503 4.120 0.022 0.000 0.304 101 V C -2.332 173.772 176.094 0.017 0.000 1.097 101 V CA -3.067 59.248 62.300 0.024 0.000 0.906 101 V CB 2.109 33.951 31.823 0.032 0.000 1.015 101 V HN 0.008 8.213 8.190 0.025 0.000 0.427 102 P HA 0.000 4.425 4.420 0.009 0.000 0.216 102 P CA 0.000 63.105 63.100 0.009 0.000 0.800 102 P CB 0.000 31.703 31.700 0.005 0.000 0.726