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 2gdw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGVTEAQYVA PTNAVESKLA EIWERVLGVS GIGILDNFFQ IGGHSLKAMA DATA SEQUENCE VAAQVHREYQ VELPLKVLFA QPTIKALAQY VATRS 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 M HA 0.000 4.461 4.480 -0.031 0.000 0.227 1 M C 0.000 176.278 176.300 -0.037 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 G N -0.790 107.976 108.800 -0.057 0.000 2.295 2 G HA2 -0.075 3.838 3.960 -0.078 0.000 0.195 2 G HA3 -0.075 3.856 3.960 -0.048 0.000 0.195 2 G C -1.063 173.797 174.900 -0.067 0.000 1.269 2 G CA -0.444 44.618 45.100 -0.063 0.000 1.170 2 G HN -0.211 8.037 8.290 -0.070 0.000 0.511 3 V N -0.885 118.999 119.914 -0.050 0.000 3.584 3 V HA -0.273 3.829 4.120 -0.030 0.000 0.512 3 V C 0.255 176.312 176.094 -0.062 0.000 0.682 3 V CA 0.453 62.729 62.300 -0.041 0.000 2.064 3 V CB -0.174 31.635 31.823 -0.024 0.000 2.486 3 V HN -0.023 8.143 8.190 -0.040 0.000 0.511 4 T N 3.687 118.215 114.554 -0.043 0.000 3.046 4 T HA 0.066 4.375 4.350 -0.070 0.000 0.242 4 T C -0.173 174.510 174.700 -0.029 0.000 1.018 4 T CA 0.856 62.928 62.100 -0.046 0.000 1.131 4 T CB 0.350 69.201 68.868 -0.027 0.000 0.904 4 T HN 0.248 8.471 8.240 -0.028 0.000 0.459 5 E N -2.391 117.805 120.200 -0.008 0.000 2.476 5 E HA 0.023 4.382 4.350 0.014 0.000 0.246 5 E C -0.964 175.650 176.600 0.024 0.000 0.872 5 E CA -1.652 54.755 56.400 0.012 0.000 0.867 5 E CB 0.512 30.222 29.700 0.017 0.000 1.533 5 E HN -0.796 7.559 8.360 -0.007 0.000 0.399 6 A N -2.932 119.909 122.820 0.035 0.000 2.798 6 A HA -0.397 3.948 4.320 0.042 0.000 0.282 6 A C 0.911 178.538 177.584 0.072 0.000 1.464 6 A CA 1.210 53.273 52.037 0.044 0.000 0.844 6 A CB -1.285 17.735 19.000 0.033 0.000 1.006 6 A HN 0.593 8.649 8.150 0.034 0.115 0.577 7 Q N -2.163 117.689 119.800 0.088 0.000 2.173 7 Q HA -0.316 4.091 4.340 0.111 0.000 0.208 7 Q C 0.248 176.384 176.000 0.227 0.000 0.989 7 Q CA 2.603 58.485 55.803 0.132 0.000 0.872 7 Q CB 0.134 28.955 28.738 0.138 0.000 0.909 7 Q HN 0.404 8.649 8.270 0.070 0.066 0.420 8 Y N -4.676 115.649 120.300 0.041 0.000 2.873 8 Y HA -0.186 4.384 4.550 0.034 0.000 0.181 8 Y C -1.856 174.066 175.900 0.036 0.000 0.982 8 Y CA 0.971 59.094 58.100 0.038 0.000 1.663 8 Y CB 1.318 39.804 38.460 0.044 0.000 1.298 8 Y HN -0.853 7.447 8.280 0.150 0.070 0.350 9 V N -1.662 118.166 119.914 -0.142 0.000 5.775 9 V HA -0.282 3.776 4.120 -0.102 0.000 0.276 9 V C -1.596 174.267 176.094 -0.386 0.000 0.650 9 V CA 0.885 63.073 62.300 -0.188 0.000 0.954 9 V CB -0.983 30.787 31.823 -0.089 0.000 1.077 9 V HN -0.378 7.848 8.190 0.060 0.000 0.455 10 A N 5.081 127.655 122.820 -0.410 0.000 2.763 10 A HA 0.391 4.550 4.320 -0.268 0.000 0.325 10 A C -1.807 175.719 177.584 -0.097 0.000 1.209 10 A CA -2.001 49.852 52.037 -0.308 0.000 0.764 10 A CB 0.793 19.520 19.000 -0.455 0.000 1.120 10 A HN -0.190 7.761 8.150 -0.331 0.000 0.463 11 P HA 0.257 4.681 4.420 0.007 0.000 0.333 11 P C -1.417 175.882 177.300 -0.002 0.000 1.343 11 P CA -0.166 62.927 63.100 -0.012 0.000 0.761 11 P CB 0.952 32.645 31.700 -0.013 0.000 1.701 12 T N -4.288 110.268 114.554 0.003 0.000 3.539 12 T HA 0.029 4.381 4.350 0.003 0.000 0.148 12 T C -1.113 173.587 174.700 -0.000 0.000 0.728 12 T CA 0.268 62.370 62.100 0.005 0.000 0.843 12 T CB 0.202 69.078 68.868 0.014 0.000 0.950 12 T HN -0.036 8.205 8.240 0.001 0.000 0.266 13 N N -0.198 118.502 118.700 -0.000 0.000 2.671 13 N HA 0.117 4.853 4.740 -0.007 0.000 0.303 13 N C 0.558 176.062 175.510 -0.009 0.000 1.277 13 N CA -1.080 51.966 53.050 -0.006 0.000 0.933 13 N CB 0.162 38.645 38.487 -0.007 0.000 1.190 13 N HN -0.541 7.841 8.380 0.004 0.000 0.600 14 A N -0.640 122.172 122.820 -0.014 0.000 1.869 14 A HA -0.304 4.005 4.320 -0.018 0.000 0.218 14 A C 1.677 179.248 177.584 -0.022 0.000 1.203 14 A CA 3.163 55.189 52.037 -0.018 0.000 0.638 14 A CB -0.746 18.243 19.000 -0.019 0.000 0.831 14 A HN 0.301 8.444 8.150 -0.013 0.000 0.450 15 V N -0.160 119.740 119.914 -0.025 0.000 2.287 15 V HA -0.589 3.510 4.120 -0.036 0.000 0.248 15 V C 2.170 178.257 176.094 -0.011 0.000 1.053 15 V CA 4.592 66.872 62.300 -0.033 0.000 1.027 15 V CB -0.489 31.297 31.823 -0.061 0.000 0.646 15 V HN -0.381 7.828 8.190 -0.025 -0.034 0.447 16 E N -0.348 119.854 120.200 0.003 0.000 2.021 16 E HA -0.480 3.901 4.350 0.052 0.000 0.200 16 E C 2.498 179.114 176.600 0.028 0.000 1.015 16 E CA 3.561 59.980 56.400 0.031 0.000 0.824 16 E CB -0.583 29.132 29.700 0.025 0.000 0.762 16 E HN 0.104 8.861 8.360 -0.004 -0.400 0.454 17 S N -0.681 115.022 115.700 0.005 0.000 2.355 17 S HA -0.292 4.180 4.470 0.003 0.000 0.222 17 S C 2.142 176.728 174.600 -0.023 0.000 1.031 17 S CA 3.242 61.439 58.200 -0.005 0.000 0.993 17 S CB -0.075 63.117 63.200 -0.013 0.000 0.859 17 S HN 0.031 8.340 8.310 -0.002 0.000 0.453 18 K N 2.522 122.899 120.400 -0.038 0.000 2.026 18 K HA -0.220 4.060 4.320 -0.066 0.000 0.208 18 K C 2.274 178.796 176.600 -0.131 0.000 1.048 18 K CA 2.452 58.697 56.287 -0.069 0.000 0.929 18 K CB -0.393 32.071 32.500 -0.060 0.000 0.713 18 K HN 0.275 8.400 8.250 -0.030 0.108 0.439 19 L N -1.902 119.243 121.223 -0.131 0.000 2.093 19 L HA -0.215 3.831 4.340 -0.490 0.000 0.208 19 L C 1.914 178.604 176.870 -0.299 0.000 1.085 19 L CA 2.600 57.256 54.840 -0.307 0.000 0.755 19 L CB -1.363 40.642 42.059 -0.089 0.000 0.904 19 L HN 0.182 8.374 8.230 -0.064 0.000 0.435 20 A N 0.403 123.224 122.820 0.002 0.000 1.908 20 A HA -0.399 4.070 4.320 0.249 0.000 0.218 20 A C 1.790 179.398 177.584 0.040 0.000 1.181 20 A CA 3.283 55.387 52.037 0.113 0.000 0.627 20 A CB -0.841 18.216 19.000 0.095 0.000 0.818 20 A HN 0.216 8.384 8.150 0.030 0.000 0.445 21 E N -0.145 120.034 120.200 -0.034 0.000 2.023 21 E HA -0.346 4.165 4.350 -0.019 -0.173 0.196 21 E C 2.224 178.771 176.600 -0.088 0.000 1.003 21 E CA 2.959 59.330 56.400 -0.048 0.000 0.809 21 E CB 0.203 29.868 29.700 -0.058 0.000 0.755 21 E HN -0.107 8.229 8.360 -0.040 0.000 0.449 22 I N -0.920 119.522 120.570 -0.214 0.000 2.127 22 I HA -0.465 3.577 4.170 -0.212 0.000 0.241 22 I C 2.060 178.039 176.117 -0.230 0.000 1.075 22 I CA 2.688 63.799 61.300 -0.315 0.000 1.334 22 I CB -1.405 36.268 38.000 -0.545 0.000 1.040 22 I HN 0.303 8.255 8.210 -0.245 0.111 0.405 23 W N -1.756 119.554 121.300 0.017 0.000 2.332 23 W HA -0.563 4.096 4.660 -0.002 0.000 0.321 23 W C 2.225 178.743 176.519 -0.001 0.000 1.219 23 W CA 2.414 59.763 57.345 0.006 0.000 1.277 23 W CB -0.437 29.033 29.460 0.016 0.000 1.161 23 W HN 0.511 8.216 8.180 -0.607 0.111 0.476 24 E N -2.423 117.899 120.200 0.203 0.000 2.204 24 E HA -0.450 3.974 4.350 0.122 0.000 0.195 24 E C 2.184 178.827 176.600 0.071 0.000 0.990 24 E CA 2.665 59.134 56.400 0.115 0.000 0.821 24 E CB -0.682 29.066 29.700 0.081 0.000 0.750 24 E HN 0.279 8.750 8.360 0.185 0.000 0.477 25 R N 0.095 120.624 120.500 0.048 0.000 2.051 25 R HA -0.145 4.208 4.340 0.021 0.000 0.225 25 R C 2.908 179.231 176.300 0.039 0.000 1.155 25 R CA 2.531 58.646 56.100 0.024 0.000 0.945 25 R CB -0.225 30.071 30.300 -0.008 0.000 0.840 25 R HN -0.131 8.152 8.270 0.034 0.008 0.432 26 V N 0.939 120.886 119.914 0.055 0.000 2.343 26 V HA -0.374 3.774 4.120 0.047 0.000 0.247 26 V C 2.887 179.035 176.094 0.090 0.000 1.051 26 V CA 4.342 66.687 62.300 0.074 0.000 1.036 26 V CB -0.101 31.782 31.823 0.101 0.000 0.654 26 V HN 0.433 8.544 8.190 0.046 0.107 0.451 27 L N -2.402 118.893 121.223 0.120 0.000 2.353 27 L HA -0.245 4.136 4.340 0.068 0.000 0.220 27 L C -0.072 176.825 176.870 0.045 0.000 1.133 27 L CA 1.389 56.277 54.840 0.081 0.000 0.798 27 L CB 0.208 42.323 42.059 0.094 0.000 0.922 27 L HN 0.186 8.516 8.230 0.167 0.000 0.445 28 G N -2.123 106.702 108.800 0.043 0.000 2.491 28 G HA2 -0.181 3.793 3.960 0.023 0.000 0.508 28 G HA3 -0.181 3.793 3.960 0.023 0.000 0.508 28 G C -1.300 173.616 174.900 0.027 0.000 1.143 28 G CA -0.973 44.144 45.100 0.027 0.000 1.277 28 G HN -0.534 7.601 8.290 0.050 0.186 0.599 29 V N 5.104 125.033 119.914 0.024 0.000 3.251 29 V HA -0.519 3.764 4.120 0.022 -0.150 0.270 29 V C -0.666 175.438 176.094 0.017 0.000 1.042 29 V CA 1.917 64.228 62.300 0.019 0.000 1.169 29 V CB -0.789 31.041 31.823 0.011 0.000 0.726 29 V HN -0.072 8.132 8.190 0.024 0.000 0.406 30 S N 7.828 123.541 115.700 0.022 0.000 4.198 30 S HA 0.122 4.601 4.470 0.015 0.000 0.202 30 S C -0.529 174.083 174.600 0.021 0.000 1.124 30 S CA 0.207 58.418 58.200 0.020 0.000 1.050 30 S CB 1.790 65.002 63.200 0.020 0.000 1.401 30 S HN 0.640 8.968 8.310 0.029 0.000 0.589 31 G N 4.226 113.044 108.800 0.031 0.000 2.594 31 G HA2 -0.083 4.045 3.960 0.036 0.000 0.422 31 G HA3 -0.083 3.892 3.960 0.025 0.000 0.422 31 G C -2.259 172.665 174.900 0.040 0.000 1.190 31 G CA -0.437 44.682 45.100 0.032 0.000 1.234 31 G HN -0.201 8.111 8.290 0.038 0.000 0.584 32 I N -1.731 118.874 120.570 0.058 0.000 3.501 32 I HA 0.420 4.623 4.170 0.054 0.000 0.297 32 I C -1.978 174.184 176.117 0.075 0.000 1.199 32 I CA -2.745 58.594 61.300 0.066 0.000 0.987 32 I CB 1.779 39.825 38.000 0.077 0.000 1.365 32 I HN -0.493 7.945 8.210 0.069 -0.186 0.574 33 G N -2.594 106.262 108.800 0.092 0.000 2.552 33 G HA2 0.161 4.170 3.960 0.082 0.000 0.324 33 G HA3 0.161 4.202 3.960 0.136 0.000 0.324 33 G C 1.057 176.036 174.900 0.132 0.000 1.217 33 G CA -1.640 43.526 45.100 0.110 0.000 0.989 33 G HN -0.031 8.314 8.290 0.092 0.000 0.490 34 I N 0.572 121.225 120.570 0.138 0.000 2.163 34 I HA -0.403 3.855 4.170 0.147 0.000 0.243 34 I C 1.712 177.923 176.117 0.157 0.000 1.085 34 I CA 2.153 63.543 61.300 0.149 0.000 1.347 34 I CB -0.832 37.252 38.000 0.140 0.000 1.044 34 I HN 0.406 8.683 8.210 0.112 0.000 0.408 35 L N -4.338 116.992 121.223 0.177 0.000 2.549 35 L HA -0.248 4.180 4.340 0.147 0.000 0.230 35 L C -0.295 176.686 176.870 0.184 0.000 1.162 35 L CA 1.381 56.324 54.840 0.171 0.000 0.834 35 L CB -1.361 40.809 42.059 0.184 0.000 0.947 35 L HN -0.064 8.296 8.230 0.216 0.000 0.452 36 D N -2.592 117.891 120.400 0.138 0.000 3.364 36 D HA -0.387 4.407 4.640 0.075 -0.109 0.237 36 D C -0.294 176.039 176.300 0.054 0.000 1.750 36 D CA 2.027 56.072 54.000 0.076 0.000 1.121 36 D CB -1.565 39.232 40.800 -0.005 0.000 0.767 36 D HN -0.268 7.950 8.370 0.140 0.237 0.926 37 N N 1.350 120.011 118.700 -0.065 0.000 2.235 37 N HA 0.004 4.578 4.740 -0.278 0.000 0.209 37 N C 1.831 176.963 175.510 -0.631 0.000 1.122 37 N CA -0.289 52.595 53.050 -0.277 0.000 0.845 37 N CB 0.282 38.644 38.487 -0.209 0.000 1.004 37 N HN 0.103 8.438 8.380 -0.075 0.000 0.499 38 F N -4.981 114.956 119.950 -0.022 0.000 3.113 38 F HA -0.451 4.012 4.527 -0.107 0.000 0.286 38 F C -2.091 173.693 175.800 -0.026 0.000 0.824 38 F CA 1.580 59.553 58.000 -0.046 0.000 0.952 38 F CB -3.486 35.509 39.000 -0.010 0.000 1.252 38 F HN -0.345 7.948 8.300 0.125 0.082 0.436 39 F N 0.053 119.801 119.950 -0.336 0.000 2.373 39 F HA 0.146 4.550 4.527 -0.205 0.000 0.253 39 F C 0.476 176.094 175.800 -0.303 0.000 0.954 39 F CA 0.895 58.737 58.000 -0.262 0.000 1.136 39 F CB 1.829 40.691 39.000 -0.231 0.000 1.342 39 F HN -0.592 7.424 8.300 -0.233 0.143 0.701 40 Q N -0.067 119.773 119.800 0.067 0.000 2.197 40 Q HA -0.421 3.871 4.340 -0.080 0.000 0.207 40 Q C 1.253 177.131 176.000 -0.204 0.000 0.984 40 Q CA 3.165 58.941 55.803 -0.045 0.000 0.869 40 Q CB -0.332 28.453 28.738 0.078 0.000 0.906 40 Q HN -0.232 8.383 8.270 0.307 -0.161 0.426 41 I N -5.411 114.994 120.570 -0.276 0.000 2.335 41 I HA -0.151 3.837 4.170 -0.304 0.000 0.251 41 I C 0.987 176.821 176.117 -0.473 0.000 1.129 41 I CA 0.902 61.971 61.300 -0.386 0.000 1.402 41 I CB -1.751 35.943 38.000 -0.511 0.000 1.069 41 I HN -0.515 7.516 8.210 -0.253 0.027 0.424 42 G N -0.880 107.572 108.800 -0.580 0.000 2.414 42 G HA2 -0.165 3.539 3.960 -0.426 0.000 0.215 42 G HA3 -0.165 3.229 3.960 -0.943 0.000 0.215 42 G C -0.488 174.305 174.900 -0.179 0.000 1.188 42 G CA 0.475 45.253 45.100 -0.537 0.000 0.783 42 G HN -0.501 7.369 8.290 -0.700 0.000 0.537 43 G N -1.037 107.649 108.800 -0.190 0.000 2.905 43 G HA2 -0.312 3.526 3.960 -0.203 0.000 0.209 43 G HA3 -0.312 3.551 3.960 -0.161 0.000 0.209 43 G C -0.832 174.029 174.900 -0.065 0.000 0.658 43 G CA -0.206 44.805 45.100 -0.147 0.000 0.826 43 G HN -0.634 7.457 8.290 -0.331 0.000 0.359 44 H N 1.641 120.706 119.070 -0.008 0.000 3.332 44 H HA -0.136 4.417 4.556 -0.004 0.000 0.235 44 H C -0.865 174.451 175.328 -0.021 0.000 1.633 44 H CA -0.708 55.331 56.048 -0.015 0.000 1.288 44 H CB -2.106 27.628 29.762 -0.046 0.000 1.547 44 H HN 0.387 8.542 8.280 -0.208 0.000 0.622 45 S N -0.167 115.457 115.700 -0.126 0.000 3.407 45 S HA 0.047 4.480 4.470 -0.062 0.000 0.315 45 S C 0.291 174.856 174.600 -0.058 0.000 1.211 45 S CA -0.899 57.241 58.200 -0.100 0.000 1.148 45 S CB 0.311 63.413 63.200 -0.164 0.000 1.511 45 S HN 0.133 8.304 8.310 -0.090 0.086 0.604 46 L N -3.768 117.425 121.223 -0.050 0.000 2.189 46 L HA -0.161 4.166 4.340 -0.022 0.000 0.214 46 L C 1.502 178.358 176.870 -0.024 0.000 1.097 46 L CA 2.469 57.292 54.840 -0.029 0.000 0.764 46 L CB -0.379 41.667 42.059 -0.022 0.000 0.900 46 L HN 0.263 8.459 8.230 -0.057 0.000 0.436 47 K N -0.541 119.834 120.400 -0.041 0.000 2.001 47 K HA -0.477 3.833 4.320 -0.017 0.000 0.214 47 K C 2.027 178.612 176.600 -0.026 0.000 1.050 47 K CA 2.816 59.081 56.287 -0.036 0.000 0.934 47 K CB -0.807 31.648 32.500 -0.076 0.000 0.718 47 K HN -0.765 7.415 8.250 -0.065 0.032 0.443 48 A N -0.421 122.386 122.820 -0.021 0.000 1.927 48 A HA -0.340 3.977 4.320 -0.005 0.000 0.220 48 A C 2.267 179.846 177.584 -0.009 0.000 1.185 48 A CA 3.564 55.598 52.037 -0.004 0.000 0.639 48 A CB -0.750 18.260 19.000 0.016 0.000 0.820 48 A HN -0.321 7.816 8.150 -0.022 0.000 0.451 49 M N -1.605 117.990 119.600 -0.008 0.000 2.077 49 M HA -0.286 4.188 4.480 -0.009 0.000 0.261 49 M C 2.507 178.810 176.300 0.005 0.000 1.070 49 M CA 2.146 57.443 55.300 -0.005 0.000 1.125 49 M CB -1.181 31.416 32.600 -0.005 0.000 1.339 49 M HN -0.775 7.509 8.290 -0.010 0.000 0.409 50 A N -0.024 122.804 122.820 0.013 0.000 1.908 50 A HA -0.262 4.074 4.320 0.027 0.000 0.218 50 A C 2.411 180.027 177.584 0.053 0.000 1.181 50 A CA 3.283 55.339 52.037 0.032 0.000 0.627 50 A CB -0.803 18.220 19.000 0.038 0.000 0.818 50 A HN 0.470 8.625 8.150 0.007 0.000 0.445 51 V N -1.309 118.640 119.914 0.058 0.000 2.358 51 V HA -0.480 3.746 4.120 0.176 0.000 0.246 51 V C 1.966 178.059 176.094 -0.001 0.000 1.047 51 V CA 3.206 65.552 62.300 0.077 0.000 1.035 51 V CB -1.190 30.625 31.823 -0.013 0.000 0.658 51 V HN 0.510 8.611 8.190 0.034 0.110 0.452 52 A N -0.135 122.677 122.820 -0.014 0.000 1.908 52 A HA -0.411 3.887 4.320 -0.037 0.000 0.218 52 A C 1.744 179.331 177.584 0.005 0.000 1.181 52 A CA 3.451 55.474 52.037 -0.024 0.000 0.627 52 A CB -1.021 17.961 19.000 -0.031 0.000 0.818 52 A HN 0.435 8.469 8.150 -0.011 0.110 0.445 53 A N -1.537 121.299 122.820 0.028 0.000 1.883 53 A HA -0.444 3.942 4.320 0.110 0.000 0.217 53 A C 1.976 179.601 177.584 0.068 0.000 1.186 53 A CA 3.138 55.217 52.037 0.070 0.000 0.624 53 A CB -0.634 18.396 19.000 0.049 0.000 0.822 53 A HN 0.172 8.334 8.150 0.019 0.000 0.444 54 Q N -1.416 118.392 119.800 0.013 0.000 2.050 54 Q HA -0.325 4.008 4.340 -0.012 0.000 0.202 54 Q C 2.711 178.657 176.000 -0.090 0.000 0.980 54 Q CA 3.130 58.910 55.803 -0.038 0.000 0.840 54 Q CB 0.020 28.712 28.738 -0.076 0.000 0.898 54 Q HN -0.641 7.638 8.270 0.014 0.000 0.424 55 V N -0.647 119.153 119.914 -0.191 0.000 2.594 55 V HA -0.469 3.424 4.120 -0.378 0.000 0.253 55 V C 1.842 178.017 176.094 0.136 0.000 1.069 55 V CA 3.920 66.111 62.300 -0.181 0.000 1.082 55 V CB -1.151 30.561 31.823 -0.186 0.000 0.680 55 V HN 0.487 8.468 8.190 -0.164 0.111 0.469 56 H N 1.543 120.623 119.070 0.017 0.000 2.300 56 H HA -0.318 4.273 4.556 0.059 0.000 0.302 56 H C 2.054 177.421 175.328 0.065 0.000 1.049 56 H CA 3.749 59.825 56.048 0.046 0.000 1.254 56 H CB 0.746 30.522 29.762 0.024 0.000 1.396 56 H HN 0.417 8.680 8.280 0.153 0.109 0.518 57 R N -2.121 118.432 120.500 0.089 0.000 2.105 57 R HA -0.261 4.029 4.340 -0.084 0.000 0.239 57 R C 2.224 178.557 176.300 0.055 0.000 1.135 57 R CA 2.925 59.020 56.100 -0.007 0.000 0.967 57 R CB -0.117 30.171 30.300 -0.020 0.000 0.861 57 R HN -0.091 8.259 8.270 0.133 0.000 0.442 58 E N -2.423 117.854 120.200 0.128 0.000 2.330 58 E HA -0.065 4.358 4.350 0.123 0.000 0.200 58 E C 0.657 177.450 176.600 0.321 0.000 0.922 58 E CA 0.915 57.428 56.400 0.188 0.000 0.935 58 E CB 1.386 31.200 29.700 0.190 0.000 0.917 58 E HN 0.073 8.405 8.360 0.132 0.107 0.491 59 Y N -2.778 117.568 120.300 0.078 0.000 2.476 59 Y HA -0.010 4.594 4.550 0.091 0.000 0.283 59 Y C 0.093 176.051 175.900 0.098 0.000 1.109 59 Y CA -0.242 57.917 58.100 0.098 0.000 1.246 59 Y CB 0.929 39.465 38.460 0.128 0.000 1.068 59 Y HN -0.673 7.862 8.280 0.426 0.000 0.552 60 Q N -4.784 115.170 119.800 0.257 0.000 2.284 60 Q HA -0.337 4.228 4.340 0.189 -0.111 0.205 60 Q C -0.789 175.327 176.000 0.193 0.000 0.682 60 Q CA 1.674 57.590 55.803 0.188 0.000 1.401 60 Q CB -0.626 28.183 28.738 0.118 0.000 1.643 60 Q HN 0.198 8.622 8.270 0.256 0.000 0.717 61 V N -3.469 116.580 119.914 0.224 0.000 3.644 61 V HA -0.009 4.208 4.120 0.161 0.000 0.267 61 V C -0.053 176.130 176.094 0.149 0.000 1.277 61 V CA 0.293 62.707 62.300 0.188 0.000 1.096 61 V CB 0.123 32.079 31.823 0.221 0.000 0.828 61 V HN -0.759 7.485 8.190 0.282 0.116 0.446 62 E N -2.769 117.520 120.200 0.149 0.000 2.294 62 E HA -0.457 3.992 4.350 0.048 -0.070 0.228 62 E C -1.523 175.076 176.600 -0.001 0.000 1.253 62 E CA 0.939 57.367 56.400 0.045 0.000 0.716 62 E CB -2.512 27.156 29.700 -0.052 0.000 1.184 62 E HN -0.112 8.293 8.360 0.206 0.079 0.374 63 L N -6.695 114.547 121.223 0.031 0.000 2.321 63 L HA 0.594 4.932 4.340 -0.002 0.000 0.272 63 L C -1.966 174.902 176.870 -0.003 0.000 1.050 63 L CA -3.775 51.072 54.840 0.012 0.000 0.893 63 L CB 0.351 42.428 42.059 0.029 0.000 1.272 63 L HN -0.458 7.788 8.230 0.073 0.029 0.435 64 P HA 0.143 4.554 4.420 -0.014 0.000 0.271 64 P C 1.261 178.564 177.300 0.005 0.000 1.218 64 P CA -0.207 62.886 63.100 -0.013 0.000 0.780 64 P CB 1.035 32.722 31.700 -0.022 0.000 0.901 65 L N -1.273 119.977 121.223 0.045 0.000 4.373 65 L HA -0.566 3.929 4.340 0.258 0.000 0.371 65 L C 0.822 177.775 176.870 0.139 0.000 1.222 65 L CA 3.105 58.019 54.840 0.123 0.000 2.643 65 L CB -0.535 41.512 42.059 -0.021 0.000 1.094 65 L HN 0.485 8.741 8.230 0.044 0.000 0.692 66 K N -1.432 118.991 120.400 0.038 0.000 1.969 66 K HA -0.401 3.928 4.320 0.015 0.000 0.216 66 K C 1.549 178.148 176.600 -0.001 0.000 1.048 66 K CA 3.542 59.836 56.287 0.013 0.000 0.948 66 K CB -0.173 32.320 32.500 -0.012 0.000 0.726 66 K HN -0.307 7.859 8.250 0.010 0.090 0.442 67 V N -0.633 119.261 119.914 -0.033 0.000 2.594 67 V HA -0.268 4.057 4.120 -0.155 -0.298 0.253 67 V C 2.356 178.419 176.094 -0.051 0.000 1.069 67 V CA 3.299 65.553 62.300 -0.077 0.000 1.082 67 V CB 0.067 31.877 31.823 -0.023 0.000 0.680 67 V HN -0.653 7.525 8.190 -0.020 0.000 0.469 68 L N -1.738 119.469 121.223 -0.026 0.000 2.072 68 L HA -0.311 3.897 4.340 -0.220 0.000 0.205 68 L C 1.750 178.505 176.870 -0.193 0.000 1.079 68 L CA 3.295 58.058 54.840 -0.129 0.000 0.752 68 L CB -0.091 41.926 42.059 -0.069 0.000 0.906 68 L HN -0.888 7.206 8.230 0.028 0.154 0.436 69 F N -3.289 116.607 119.950 -0.091 0.000 2.500 69 F HA 0.022 4.526 4.527 -0.038 0.000 0.285 69 F C 2.067 177.845 175.800 -0.037 0.000 1.088 69 F CA 2.290 60.258 58.000 -0.053 0.000 1.432 69 F CB 0.616 39.584 39.000 -0.053 0.000 1.131 69 F HN 0.130 8.632 8.300 0.336 0.000 0.582 70 A N -1.888 121.005 122.820 0.121 0.000 1.968 70 A HA -0.095 4.255 4.320 0.051 0.000 0.217 70 A C 0.521 178.091 177.584 -0.022 0.000 1.169 70 A CA 1.764 53.820 52.037 0.031 0.000 0.638 70 A CB 0.216 19.209 19.000 -0.011 0.000 0.812 70 A HN -0.080 8.142 8.150 0.121 0.000 0.446 71 Q N -2.130 117.633 119.800 -0.061 0.000 2.769 71 Q HA 0.418 4.738 4.340 -0.033 0.000 0.375 71 Q C -2.118 173.858 176.000 -0.040 0.000 0.996 71 Q CA -2.958 52.808 55.803 -0.061 0.000 1.042 71 Q CB -0.041 28.610 28.738 -0.145 0.000 1.329 71 Q HN -0.719 7.408 8.270 -0.074 0.098 0.427 72 P HA 0.179 4.639 4.420 -0.151 -0.131 0.254 72 P C -1.186 176.107 177.300 -0.011 0.000 1.631 72 P CA -0.463 62.595 63.100 -0.070 0.000 0.861 72 P CB -0.961 30.724 31.700 -0.025 0.000 1.663 73 T N -0.748 113.813 114.554 0.012 0.000 3.193 73 T HA 0.204 4.867 4.350 0.074 -0.269 0.332 73 T C -0.853 173.910 174.700 0.105 0.000 1.208 73 T CA -1.460 60.681 62.100 0.069 0.000 1.080 73 T CB 2.751 71.668 68.868 0.082 0.000 1.180 73 T HN -0.198 7.938 8.240 0.001 0.105 0.469 74 I N 8.591 129.253 120.570 0.153 0.000 2.567 74 I HA -0.337 3.975 4.170 0.236 0.000 0.257 74 I C 0.619 176.820 176.117 0.140 0.000 1.184 74 I CA 0.888 62.309 61.300 0.202 0.000 1.451 74 I CB -0.436 37.725 38.000 0.269 0.000 1.089 74 I HN 0.782 9.084 8.210 0.155 0.000 0.441 75 K N 1.129 121.600 120.400 0.119 0.000 2.009 75 K HA -0.248 4.341 4.320 0.091 -0.214 0.210 75 K C 2.051 178.714 176.600 0.106 0.000 1.049 75 K CA 3.804 60.151 56.287 0.100 0.000 0.929 75 K CB -0.587 31.971 32.500 0.096 0.000 0.714 75 K HN -0.581 7.714 8.250 0.122 0.029 0.440 76 A N -1.107 121.785 122.820 0.119 0.000 1.929 76 A HA -0.177 4.255 4.320 0.187 0.000 0.216 76 A C 2.521 180.234 177.584 0.216 0.000 1.176 76 A CA 2.786 54.923 52.037 0.167 0.000 0.628 76 A CB -0.924 18.152 19.000 0.125 0.000 0.816 76 A HN -0.596 7.618 8.150 0.106 0.000 0.444 77 L N -1.587 119.729 121.223 0.156 0.000 2.012 77 L HA -0.526 3.918 4.340 0.174 0.000 0.210 77 L C 2.311 179.213 176.870 0.054 0.000 1.073 77 L CA 3.034 57.968 54.840 0.156 0.000 0.748 77 L CB -0.573 41.637 42.059 0.251 0.000 0.891 77 L HN 0.063 8.375 8.230 0.136 0.000 0.431 78 A N -2.200 120.645 122.820 0.041 0.000 1.877 78 A HA -0.419 3.854 4.320 -0.077 0.000 0.216 78 A C 2.195 179.785 177.584 0.010 0.000 1.186 78 A CA 3.253 55.283 52.037 -0.012 0.000 0.620 78 A CB -0.898 18.111 19.000 0.014 0.000 0.822 78 A HN 0.655 8.738 8.150 0.081 0.115 0.443 79 Q N -1.118 118.719 119.800 0.061 0.000 2.226 79 Q HA -0.175 4.162 4.340 -0.005 0.000 0.204 79 Q C 2.391 178.375 176.000 -0.026 0.000 0.975 79 Q CA 2.418 58.238 55.803 0.028 0.000 0.866 79 Q CB -0.395 28.371 28.738 0.047 0.000 0.915 79 Q HN -0.393 7.931 8.270 0.090 0.000 0.440 80 Y N -2.448 117.845 120.300 -0.012 0.000 2.395 80 Y HA -0.268 4.288 4.550 0.010 0.000 0.293 80 Y C 2.105 177.989 175.900 -0.028 0.000 1.123 80 Y CA 3.567 61.667 58.100 -0.001 0.000 1.227 80 Y CB 0.449 38.931 38.460 0.037 0.000 1.012 80 Y HN -0.081 8.410 8.280 0.352 0.000 0.552 81 V N -5.943 113.983 119.914 0.021 0.000 3.359 81 V HA 0.260 4.378 4.120 -0.004 0.000 0.245 81 V C -0.758 175.296 176.094 -0.066 0.000 1.247 81 V CA 0.009 62.272 62.300 -0.062 0.000 1.145 81 V CB 1.436 33.099 31.823 -0.267 0.000 0.906 81 V HN -0.408 7.685 8.190 0.002 0.099 0.464 82 A N -1.111 121.669 122.820 -0.067 0.000 3.219 82 A HA 0.633 4.927 4.320 -0.043 0.000 0.314 82 A C -0.592 176.969 177.584 -0.037 0.000 1.081 82 A CA -0.570 51.438 52.037 -0.049 0.000 0.995 82 A CB -0.306 18.663 19.000 -0.053 0.000 1.067 82 A HN 0.385 8.380 8.150 -0.065 0.116 0.533 83 T N 0.767 115.296 114.554 -0.040 0.000 3.759 83 T HA 0.082 4.409 4.350 -0.039 0.000 0.245 83 T C 0.449 175.119 174.700 -0.050 0.000 0.867 83 T CA 1.396 63.467 62.100 -0.047 0.000 1.116 83 T CB 1.092 69.921 68.868 -0.064 0.000 1.028 83 T HN -0.459 7.758 8.240 -0.038 0.000 0.381 84 R N 1.968 122.430 120.500 -0.063 0.000 2.195 84 R HA 0.262 4.576 4.340 -0.043 0.000 0.197 84 R C 0.242 176.529 176.300 -0.021 0.000 0.990 84 R CA -0.067 56.003 56.100 -0.051 0.000 1.048 84 R CB 0.619 30.872 30.300 -0.078 0.000 0.997 84 R HN 0.297 8.514 8.270 -0.088 0.000 0.502 85 S N 0.000 115.694 115.700 -0.010 0.000 2.498 85 S HA 0.000 4.599 4.470 0.020 -0.117 0.327 85 S CA 0.000 58.209 58.200 0.015 0.000 1.107 85 S CB 0.000 63.203 63.200 0.005 0.000 0.593 85 S HN 0.000 8.299 8.310 -0.018 0.000 0.517