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 2e0g_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSLWQQCLA RLQDELPATE FSMWIRPLQA ELSDNTLALY APNRFVLDWV DATA SEQUENCE RDKYLNNING LLTSFCGADA PQLRFEVGTK PVTQTPQAAV TSNVAAPAQV DATA SEQUENCE AQTQPQR 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 S HA 0.000 4.482 4.470 0.019 0.000 0.327 1 S C 0.000 174.613 174.600 0.021 0.000 1.055 1 S CA 0.000 58.212 58.200 0.020 0.000 1.107 1 S CB 0.000 63.213 63.200 0.022 0.000 0.593 2 L N 2.716 123.951 121.223 0.020 0.000 2.325 2 L HA 0.265 4.618 4.340 0.021 0.000 0.278 2 L C -0.707 176.171 176.870 0.013 0.000 1.023 2 L CA 0.012 54.862 54.840 0.017 0.000 0.811 2 L CB 1.481 43.548 42.059 0.013 0.000 1.249 2 L HN -0.165 8.077 8.230 0.019 0.000 0.431 3 S N 2.600 118.318 115.700 0.030 0.000 2.537 3 S HA 0.257 4.742 4.470 0.025 0.000 0.301 3 S C 0.468 175.102 174.600 0.055 0.000 1.092 3 S CA -1.321 56.909 58.200 0.049 0.000 1.048 3 S CB 2.539 65.798 63.200 0.098 0.000 1.053 3 S HN 0.074 8.405 8.310 0.036 0.000 0.501 4 L N 3.516 124.767 121.223 0.047 0.000 1.971 4 L HA -0.303 4.019 4.340 -0.030 0.000 0.215 4 L C 1.545 178.521 176.870 0.176 0.000 1.072 4 L CA 3.991 58.859 54.840 0.047 0.000 0.758 4 L CB -0.386 41.689 42.059 0.026 0.000 0.889 4 L HN 0.595 8.844 8.230 0.031 0.000 0.433 5 W N -1.535 119.779 121.300 0.023 0.000 2.298 5 W HA -0.396 4.349 4.660 0.143 0.000 0.328 5 W C 2.188 178.769 176.519 0.103 0.000 1.259 5 W CA 2.783 60.181 57.345 0.088 0.000 1.251 5 W CB -0.965 28.536 29.460 0.068 0.000 1.161 5 W HN 0.040 8.415 8.180 0.324 0.000 0.466 6 Q N -2.963 116.919 119.800 0.135 0.000 2.047 6 Q HA -0.530 3.723 4.340 -0.145 0.000 0.211 6 Q C 2.372 178.365 176.000 -0.012 0.000 1.005 6 Q CA 4.111 59.901 55.803 -0.021 0.000 0.866 6 Q CB -0.812 27.936 28.738 0.017 0.000 0.938 6 Q HN 0.024 8.446 8.270 0.254 0.000 0.414 7 Q N -0.896 118.912 119.800 0.013 0.000 2.061 7 Q HA -0.342 3.988 4.340 -0.017 0.000 0.204 7 Q C 2.473 178.449 176.000 -0.039 0.000 0.984 7 Q CA 3.121 58.915 55.803 -0.015 0.000 0.846 7 Q CB -0.048 28.670 28.738 -0.033 0.000 0.902 7 Q HN -0.197 8.094 8.270 0.036 0.000 0.421 8 C N -0.555 118.742 119.300 -0.005 0.000 2.401 8 C HA -0.374 3.995 4.460 -0.151 0.000 0.276 8 C C 2.343 177.244 174.990 -0.149 0.000 1.233 8 C CA 4.896 63.873 59.018 -0.069 0.000 1.753 8 C CB -1.064 26.740 27.740 0.106 0.000 2.029 8 C HN 0.335 8.528 8.230 0.057 0.072 0.478 9 L N -0.303 120.912 121.223 -0.014 0.000 1.988 9 L HA -0.457 3.945 4.340 0.104 0.000 0.207 9 L C 2.053 178.865 176.870 -0.096 0.000 1.071 9 L CA 3.629 58.512 54.840 0.071 0.000 0.744 9 L CB -0.917 41.241 42.059 0.164 0.000 0.893 9 L HN 0.129 8.265 8.230 0.007 0.097 0.433 10 A N -1.643 121.161 122.820 -0.026 0.000 1.940 10 A HA -0.380 3.962 4.320 0.035 0.000 0.219 10 A C 2.039 179.564 177.584 -0.098 0.000 1.176 10 A CA 3.114 55.137 52.037 -0.024 0.000 0.631 10 A CB -0.827 18.167 19.000 -0.009 0.000 0.814 10 A HN -0.004 8.136 8.150 -0.016 0.000 0.446 11 R N -1.209 119.205 120.500 -0.143 0.000 2.081 11 R HA -0.247 4.031 4.340 -0.103 0.000 0.235 11 R C 2.122 178.274 176.300 -0.247 0.000 1.131 11 R CA 2.174 58.179 56.100 -0.159 0.000 0.960 11 R CB -0.690 29.520 30.300 -0.150 0.000 0.856 11 R HN 0.134 8.209 8.270 -0.130 0.117 0.436 12 L N -0.804 120.150 121.223 -0.448 0.000 2.156 12 L HA -0.103 3.993 4.340 -0.407 0.000 0.208 12 L C 2.326 178.911 176.870 -0.474 0.000 1.095 12 L CA 2.452 56.926 54.840 -0.610 0.000 0.770 12 L CB -0.326 41.051 42.059 -1.137 0.000 0.914 12 L HN -0.142 7.707 8.230 -0.491 0.087 0.439 13 Q N -1.375 118.199 119.800 -0.377 0.000 2.389 13 Q HA -0.199 4.302 4.340 0.125 -0.086 0.204 13 Q C 1.321 177.324 176.000 0.005 0.000 0.944 13 Q CA 1.927 57.738 55.803 0.013 0.000 0.908 13 Q CB -0.137 28.750 28.738 0.247 0.000 1.002 13 Q HN -0.076 7.828 8.270 -0.437 0.104 0.493 14 D N -1.348 119.021 120.400 -0.051 0.000 2.262 14 D HA -0.067 4.572 4.640 -0.002 0.000 0.212 14 D C 1.972 178.251 176.300 -0.034 0.000 0.964 14 D CA 1.812 55.796 54.000 -0.027 0.000 0.875 14 D CB 0.551 41.333 40.800 -0.030 0.000 0.996 14 D HN -0.329 7.823 8.370 -0.108 0.153 0.497 15 E N -1.194 118.966 120.200 -0.066 0.000 2.153 15 E HA -0.211 4.113 4.350 -0.044 0.000 0.194 15 E C 0.169 176.748 176.600 -0.035 0.000 0.988 15 E CA 1.926 58.291 56.400 -0.058 0.000 0.811 15 E CB 0.958 30.605 29.700 -0.089 0.000 0.746 15 E HN -0.069 8.122 8.360 -0.103 0.107 0.466 16 L N -5.256 115.951 121.223 -0.026 0.000 2.671 16 L HA 0.382 4.728 4.340 0.010 0.000 0.259 16 L C -2.696 174.201 176.870 0.045 0.000 1.021 16 L CA -2.142 52.702 54.840 0.008 0.000 0.871 16 L CB 2.663 44.726 42.059 0.007 0.000 1.472 16 L HN -0.838 7.348 8.230 -0.043 0.018 0.410 17 P HA -0.079 4.395 4.420 0.090 0.000 0.230 17 P C -1.184 176.198 177.300 0.136 0.000 1.158 17 P CA 0.438 63.591 63.100 0.088 0.000 0.769 17 P CB 0.427 32.167 31.700 0.068 0.000 0.807 18 A N -0.985 121.922 122.820 0.145 0.000 2.515 18 A HA -0.168 4.342 4.320 0.189 -0.076 0.276 18 A C 0.830 178.624 177.584 0.350 0.000 1.104 18 A CA 1.068 53.231 52.037 0.212 0.000 0.822 18 A CB -0.910 18.201 19.000 0.186 0.000 1.016 18 A HN -0.245 7.899 8.150 0.104 0.069 0.530 19 T N 5.702 120.425 114.554 0.280 0.000 3.065 19 T HA -0.106 4.443 4.350 0.332 0.000 0.252 19 T C 1.399 176.212 174.700 0.187 0.000 1.099 19 T CA 1.853 64.093 62.100 0.234 0.000 1.063 19 T CB 0.215 69.147 68.868 0.107 0.000 0.948 19 T HN 0.068 8.436 8.240 0.212 0.000 0.506 20 E N 2.161 122.554 120.200 0.321 0.000 2.114 20 E HA -0.356 4.196 4.350 0.336 0.000 0.199 20 E C 1.856 178.779 176.600 0.538 0.000 1.008 20 E CA 4.005 60.672 56.400 0.444 0.000 0.810 20 E CB -0.771 29.292 29.700 0.604 0.000 0.739 20 E HN 0.482 8.988 8.360 0.325 0.049 0.456 21 F N -2.257 117.960 119.950 0.446 0.000 2.192 21 F HA -0.261 4.629 4.527 0.605 0.000 0.301 21 F C 1.105 177.119 175.800 0.355 0.000 1.079 21 F CA 1.855 60.138 58.000 0.470 0.000 1.303 21 F CB -0.548 38.701 39.000 0.415 0.000 1.024 21 F HN -0.515 8.208 8.300 0.718 0.008 0.494 22 S N -0.699 114.426 115.700 -0.959 0.000 2.447 22 S HA -0.240 3.600 4.470 -1.050 0.000 0.233 22 S C 1.720 176.138 174.600 -0.303 0.000 1.006 22 S CA 2.647 60.331 58.200 -0.861 0.000 0.957 22 S CB -0.049 62.714 63.200 -0.729 0.000 0.773 22 S HN 0.041 7.742 8.310 -0.756 0.155 0.507 23 M N 0.053 119.571 119.600 -0.137 0.000 2.486 23 M HA -0.168 4.180 4.480 -0.220 0.000 0.264 23 M C 0.579 176.718 176.300 -0.268 0.000 1.125 23 M CA 2.964 58.137 55.300 -0.212 0.000 1.144 23 M CB 1.399 33.837 32.600 -0.269 0.000 1.353 23 M HN 0.018 8.103 8.290 -0.025 0.190 0.466 24 W N -3.011 118.310 121.300 0.036 0.000 3.151 24 W HA 0.053 4.736 4.660 0.038 0.000 0.424 24 W C -0.764 175.837 176.519 0.137 0.000 1.012 24 W CA 0.682 58.091 57.345 0.107 0.000 2.018 24 W CB -0.129 29.494 29.460 0.271 0.000 1.087 24 W HN -0.414 7.905 8.180 0.392 0.096 0.740 25 I N -4.891 115.813 120.570 0.223 0.000 5.007 25 I HA 0.039 4.384 4.170 0.292 0.000 0.323 25 I C 1.362 177.636 176.117 0.261 0.000 1.195 25 I CA 0.094 61.548 61.300 0.257 0.000 1.407 25 I CB 1.768 39.919 38.000 0.251 0.000 1.544 25 I HN -0.737 7.438 8.210 0.101 0.096 0.505 26 R N 2.313 122.852 120.500 0.065 0.000 2.097 26 R HA -0.176 4.167 4.340 0.004 0.000 0.236 26 R C -0.929 175.440 176.300 0.115 0.000 1.135 26 R CA 3.779 59.897 56.100 0.030 0.000 0.934 26 R CB -2.195 28.061 30.300 -0.073 0.000 0.846 26 R HN -0.667 7.592 8.270 -0.017 0.000 0.431 27 P HA 0.013 4.458 4.420 0.042 0.000 0.234 27 P C -0.549 176.812 177.300 0.102 0.000 1.167 27 P CA 0.334 63.462 63.100 0.047 0.000 0.763 27 P CB 0.040 31.722 31.700 -0.030 0.000 0.835 28 L N -3.118 118.209 121.223 0.174 0.000 2.416 28 L HA 0.329 4.871 4.340 0.129 -0.125 0.262 28 L C -0.273 176.664 176.870 0.113 0.000 1.093 28 L CA -1.502 53.438 54.840 0.167 0.000 0.801 28 L CB 1.403 43.581 42.059 0.198 0.000 1.191 28 L HN -0.675 7.462 8.230 0.209 0.219 0.459 29 Q N 0.058 119.825 119.800 -0.056 0.000 2.339 29 Q HA 0.188 4.269 4.340 -0.432 0.000 0.268 29 Q C -1.737 173.896 176.000 -0.611 0.000 1.027 29 Q CA -2.001 53.603 55.803 -0.331 0.000 0.759 29 Q CB 2.241 30.862 28.738 -0.196 0.000 1.244 29 Q HN 0.195 8.373 8.270 0.037 0.114 0.464 30 A N 7.134 129.187 122.820 -1.278 0.000 2.340 30 A HA 0.457 4.553 4.320 -0.743 -0.223 0.268 30 A C -1.254 175.898 177.584 -0.720 0.000 1.100 30 A CA -1.307 50.039 52.037 -1.150 0.000 0.803 30 A CB 1.285 19.041 19.000 -2.072 0.000 1.043 30 A HN 0.460 7.369 8.150 -2.068 0.000 0.488 31 E N 2.848 122.760 120.200 -0.479 0.000 2.241 31 E HA 0.301 4.455 4.350 -0.326 0.000 0.263 31 E C -1.733 174.739 176.600 -0.212 0.000 0.882 31 E CA -1.046 55.152 56.400 -0.337 0.000 0.769 31 E CB 3.064 32.548 29.700 -0.359 0.000 1.185 31 E HN 0.186 8.179 8.360 -0.427 0.112 0.415 32 L N 7.207 128.340 121.223 -0.150 0.000 2.292 32 L HA 0.211 4.619 4.340 -0.088 -0.121 0.284 32 L C 0.171 176.996 176.870 -0.076 0.000 1.065 32 L CA 0.382 55.168 54.840 -0.091 0.000 0.806 32 L CB 1.387 43.414 42.059 -0.054 0.000 1.175 32 L HN 0.581 8.720 8.230 -0.152 0.000 0.431 33 S N 4.312 119.975 115.700 -0.060 0.000 2.651 33 S HA 0.125 4.567 4.470 -0.047 0.000 0.246 33 S C -1.035 173.547 174.600 -0.031 0.000 1.039 33 S CA -0.231 57.942 58.200 -0.045 0.000 1.013 33 S CB 0.599 63.775 63.200 -0.040 0.000 0.861 33 S HN 0.337 8.611 8.310 -0.059 0.000 0.485 34 D N -2.623 117.758 120.400 -0.031 0.000 2.792 34 D HA -0.201 4.425 4.640 -0.023 0.000 0.192 34 D C -0.920 175.368 176.300 -0.020 0.000 1.007 34 D CA 1.297 55.284 54.000 -0.022 0.000 1.020 34 D CB -0.863 39.928 40.800 -0.015 0.000 1.089 34 D HN 0.115 8.388 8.370 -0.037 0.075 0.438 35 N N -4.335 114.351 118.700 -0.023 0.000 2.092 35 N HA 0.018 4.746 4.740 -0.020 0.000 0.218 35 N C -2.575 172.923 175.510 -0.019 0.000 1.428 35 N CA 0.472 53.511 53.050 -0.017 0.000 0.961 35 N CB 2.261 40.745 38.487 -0.005 0.000 1.148 35 N HN -0.379 7.867 8.380 -0.028 0.118 0.586 36 T N -0.069 114.466 114.554 -0.031 0.000 3.335 36 T HA 0.279 4.840 4.350 -0.031 -0.230 0.321 36 T C -1.941 172.721 174.700 -0.065 0.000 0.960 36 T CA -0.021 62.055 62.100 -0.039 0.000 1.034 36 T CB 1.400 70.249 68.868 -0.032 0.000 1.040 36 T HN -0.609 7.609 8.240 -0.036 0.000 0.454 37 L N 7.845 129.025 121.223 -0.072 0.000 2.302 37 L HA 0.331 4.773 4.340 -0.109 -0.168 0.285 37 L C -1.235 175.520 176.870 -0.191 0.000 1.090 37 L CA -1.291 53.489 54.840 -0.101 0.000 0.866 37 L CB 0.717 42.762 42.059 -0.023 0.000 1.244 37 L HN 1.093 9.189 8.230 -0.054 0.101 0.435 38 A N 7.005 129.703 122.820 -0.204 0.000 2.287 38 A HA 0.166 4.442 4.320 -0.293 -0.132 0.273 38 A C -2.030 175.395 177.584 -0.264 0.000 1.091 38 A CA -1.018 50.888 52.037 -0.219 0.000 0.817 38 A CB 1.590 20.545 19.000 -0.075 0.000 1.069 38 A HN 1.184 9.129 8.150 -0.179 0.098 0.492 39 L N -0.703 120.405 121.223 -0.191 0.000 2.409 39 L HA 0.285 4.614 4.340 -0.193 -0.105 0.272 39 L C -2.150 174.840 176.870 0.199 0.000 0.980 39 L CA -0.693 54.092 54.840 -0.092 0.000 0.826 39 L CB 3.848 45.825 42.059 -0.137 0.000 1.268 39 L HN -0.447 7.582 8.230 -0.180 0.093 0.407 40 Y N 3.480 123.709 120.300 -0.119 0.000 2.342 40 Y HA 0.444 5.171 4.550 -0.016 -0.187 0.338 40 Y C -0.896 175.009 175.900 0.008 0.000 0.965 40 Y CA -2.120 55.950 58.100 -0.049 0.000 1.159 40 Y CB 1.183 39.594 38.460 -0.082 0.000 1.157 40 Y HN 0.408 8.635 8.280 0.106 0.117 0.486 41 A N 4.297 127.181 122.820 0.107 0.000 2.350 41 A HA 0.621 5.018 4.320 0.130 0.000 0.318 41 A C -2.162 175.464 177.584 0.069 0.000 1.132 41 A CA -3.218 48.889 52.037 0.117 0.000 0.811 41 A CB 1.660 20.764 19.000 0.173 0.000 1.313 41 A HN 0.898 9.063 8.150 0.025 0.000 0.454 42 P HA -0.085 4.359 4.420 0.039 0.000 0.230 42 P C -1.316 176.022 177.300 0.063 0.000 1.158 42 P CA 0.908 64.040 63.100 0.054 0.000 0.769 42 P CB 0.241 31.967 31.700 0.043 0.000 0.807 43 N N -5.462 113.293 118.700 0.092 0.000 3.277 43 N HA 0.028 4.793 4.740 0.042 0.000 0.278 43 N C -0.814 174.737 175.510 0.067 0.000 1.544 43 N CA -1.081 52.025 53.050 0.094 0.000 0.869 43 N CB 1.224 39.839 38.487 0.214 0.000 1.584 43 N HN -0.734 7.651 8.380 0.112 0.062 0.564 44 R N -1.508 118.964 120.500 -0.047 0.000 2.161 44 R HA -0.103 4.217 4.340 -0.033 0.000 0.213 44 R C 2.101 178.369 176.300 -0.054 0.000 1.055 44 R CA 2.323 58.359 56.100 -0.106 0.000 0.996 44 R CB 0.092 30.248 30.300 -0.239 0.000 0.901 44 R HN 0.613 8.817 8.270 -0.111 0.000 0.456 45 F N 0.096 120.104 119.950 0.097 0.000 2.043 45 F HA -0.308 4.276 4.527 0.096 0.000 0.297 45 F C 1.960 177.885 175.800 0.207 0.000 1.121 45 F CA 3.760 61.840 58.000 0.132 0.000 1.199 45 F CB -1.470 37.618 39.000 0.147 0.000 0.968 45 F HN -0.258 7.974 8.300 -0.112 0.000 0.478 46 V N -1.867 118.353 119.914 0.510 0.000 2.282 46 V HA -0.453 4.157 4.120 0.816 0.000 0.249 46 V C 1.744 178.077 176.094 0.399 0.000 1.057 46 V CA 3.165 65.821 62.300 0.593 0.000 1.032 46 V CB -0.846 31.296 31.823 0.532 0.000 0.645 46 V HN 0.010 8.492 8.190 0.487 0.000 0.447 47 L N -0.577 120.803 121.223 0.262 0.000 1.971 47 L HA -0.554 3.970 4.340 0.305 0.000 0.215 47 L C 1.946 178.786 176.870 -0.049 0.000 1.072 47 L CA 3.851 58.787 54.840 0.160 0.000 0.758 47 L CB -1.148 40.974 42.059 0.106 0.000 0.889 47 L HN -0.899 7.473 8.230 0.237 0.000 0.433 48 D N -1.829 118.550 120.400 -0.036 0.000 2.116 48 D HA -0.342 4.169 4.640 -0.216 0.000 0.193 48 D C 2.279 178.537 176.300 -0.070 0.000 0.998 48 D CA 3.250 57.193 54.000 -0.095 0.000 0.836 48 D CB 0.029 40.818 40.800 -0.019 0.000 0.951 48 D HN -0.392 7.990 8.370 0.021 0.000 0.449 49 W N 0.224 121.415 121.300 -0.183 0.000 2.353 49 W HA -0.364 4.120 4.660 -0.292 0.000 0.319 49 W C 1.580 177.961 176.519 -0.231 0.000 1.207 49 W CA 3.157 60.306 57.345 -0.327 0.000 1.291 49 W CB 0.316 29.326 29.460 -0.751 0.000 1.159 49 W HN -0.375 7.930 8.180 0.209 0.000 0.478 50 V N -0.039 119.980 119.914 0.174 0.000 2.282 50 V HA -0.596 3.682 4.120 0.263 0.000 0.249 50 V C 2.558 178.729 176.094 0.129 0.000 1.057 50 V CA 4.219 66.664 62.300 0.243 0.000 1.032 50 V CB -0.912 31.161 31.823 0.417 0.000 0.645 50 V HN 0.428 8.723 8.190 0.355 0.108 0.447 51 R N -1.937 118.483 120.500 -0.133 0.000 2.293 51 R HA -0.304 4.037 4.340 0.001 0.000 0.219 51 R C 1.383 177.569 176.300 -0.189 0.000 1.091 51 R CA 2.665 58.559 56.100 -0.343 0.000 1.004 51 R CB -0.598 29.055 30.300 -1.078 0.000 0.865 51 R HN 0.297 8.326 8.270 -0.223 0.108 0.469 52 D N -1.476 118.779 120.400 -0.242 0.000 2.110 52 D HA -0.116 4.395 4.640 -0.214 0.000 0.202 52 D C 1.263 177.413 176.300 -0.250 0.000 0.975 52 D CA 2.765 56.597 54.000 -0.279 0.000 0.839 52 D CB 0.698 41.245 40.800 -0.422 0.000 0.996 52 D HN -0.125 7.866 8.370 -0.271 0.216 0.464 53 K N -1.838 118.385 120.400 -0.295 0.000 2.214 53 K HA 0.033 4.245 4.320 -0.180 0.000 0.210 53 K C 1.548 178.140 176.600 -0.013 0.000 1.036 53 K CA 1.751 57.923 56.287 -0.191 0.000 0.958 53 K CB -0.740 31.594 32.500 -0.277 0.000 0.973 53 K HN -0.525 7.485 8.250 -0.399 0.000 0.466 54 Y N 2.702 122.991 120.300 -0.019 0.000 2.062 54 Y HA -0.486 4.108 4.550 0.074 0.000 0.276 54 Y C 1.718 177.675 175.900 0.096 0.000 1.189 54 Y CA 4.223 62.383 58.100 0.101 0.000 1.130 54 Y CB -0.306 38.307 38.460 0.255 0.000 0.959 54 Y HN -0.688 7.702 8.280 0.183 0.000 0.499 55 L N -2.610 118.787 121.223 0.291 0.000 1.951 55 L HA -0.624 3.902 4.340 0.310 0.000 0.222 55 L C 1.426 178.326 176.870 0.049 0.000 1.078 55 L CA 4.537 59.509 54.840 0.220 0.000 0.778 55 L CB -0.410 41.770 42.059 0.202 0.000 0.893 55 L HN -0.287 8.146 8.230 0.338 0.000 0.436 56 N N -2.572 116.128 118.700 0.001 0.000 2.069 56 N HA -0.488 4.239 4.740 -0.022 0.000 0.196 56 N C 2.276 177.745 175.510 -0.068 0.000 1.024 56 N CA 3.356 56.384 53.050 -0.037 0.000 0.869 56 N CB -0.755 37.697 38.487 -0.058 0.000 1.035 56 N HN 0.081 8.460 8.380 -0.001 0.000 0.434 57 N N -0.024 118.606 118.700 -0.117 0.000 2.025 57 N HA -0.342 4.315 4.740 -0.139 0.000 0.194 57 N C 2.067 177.465 175.510 -0.187 0.000 1.044 57 N CA 3.562 56.505 53.050 -0.179 0.000 0.851 57 N CB 0.157 38.473 38.487 -0.285 0.000 1.036 57 N HN -0.427 7.889 8.380 -0.109 -0.001 0.422 58 I N 0.199 120.622 120.570 -0.244 0.000 2.087 58 I HA -0.513 3.530 4.170 -0.210 0.000 0.240 58 I C 1.731 177.806 176.117 -0.069 0.000 1.054 58 I CA 1.626 62.821 61.300 -0.175 0.000 1.311 58 I CB -1.816 36.116 38.000 -0.114 0.000 1.024 58 I HN 0.429 8.451 8.210 -0.312 0.000 0.402 59 N N 0.516 119.199 118.700 -0.028 0.000 2.021 59 N HA -0.480 4.267 4.740 0.011 0.000 0.198 59 N C 2.396 177.900 175.510 -0.010 0.000 1.041 59 N CA 3.801 56.850 53.050 -0.002 0.000 0.862 59 N CB -0.109 38.384 38.487 0.011 0.000 1.048 59 N HN 0.413 8.782 8.380 -0.019 0.000 0.427 60 G N -1.726 107.058 108.800 -0.027 0.000 2.469 60 G HA2 -0.290 3.664 3.960 -0.011 0.000 0.220 60 G HA3 -0.290 3.649 3.960 -0.035 0.000 0.220 60 G C 1.063 175.957 174.900 -0.010 0.000 1.136 60 G CA 1.916 47.003 45.100 -0.022 0.000 0.759 60 G HN -0.019 8.247 8.290 -0.040 0.000 0.562 61 L N 1.337 122.546 121.223 -0.024 0.000 2.044 61 L HA -0.192 4.159 4.340 0.018 0.000 0.205 61 L C 1.221 178.122 176.870 0.052 0.000 1.075 61 L CA 2.409 57.250 54.840 0.002 0.000 0.747 61 L CB -0.027 42.007 42.059 -0.043 0.000 0.903 61 L HN -0.649 7.432 8.230 -0.051 0.118 0.435 62 L N -2.124 119.113 121.223 0.022 0.000 2.021 62 L HA -0.575 3.776 4.340 0.018 0.000 0.215 62 L C 2.508 179.444 176.870 0.110 0.000 1.074 62 L CA 3.623 58.489 54.840 0.044 0.000 0.760 62 L CB -0.586 41.484 42.059 0.017 0.000 0.889 62 L HN 0.460 8.577 8.230 -0.008 0.108 0.433 63 T N -1.958 112.640 114.554 0.073 0.000 2.896 63 T HA -0.349 4.107 4.350 0.078 -0.059 0.263 63 T C 1.158 175.902 174.700 0.072 0.000 1.050 63 T CA 3.968 66.109 62.100 0.068 0.000 1.140 63 T CB 0.021 68.910 68.868 0.035 0.000 0.877 63 T HN -0.238 8.029 8.240 0.045 -0.000 0.457 64 S N 0.137 115.878 115.700 0.068 0.000 2.442 64 S HA -0.232 4.252 4.470 0.024 0.000 0.236 64 S C 1.024 175.672 174.600 0.080 0.000 1.007 64 S CA 2.422 60.653 58.200 0.052 0.000 0.965 64 S CB 0.230 63.452 63.200 0.037 0.000 0.773 64 S HN -0.457 7.816 8.310 0.059 0.072 0.504 65 F N -0.013 119.928 119.950 -0.015 0.000 2.118 65 F HA -0.143 4.377 4.527 -0.012 0.000 0.293 65 F C -0.051 175.745 175.800 -0.007 0.000 1.102 65 F CA 2.638 60.631 58.000 -0.011 0.000 1.247 65 F CB 1.364 40.359 39.000 -0.008 0.000 1.017 65 F HN -0.042 8.256 8.300 0.253 0.154 0.475 66 C N -5.083 114.267 119.300 0.083 0.000 3.123 66 C HA 0.254 4.598 4.460 -0.194 0.000 0.536 66 C C 0.827 175.831 174.990 0.023 0.000 1.281 66 C CA 0.592 59.592 59.018 -0.030 0.000 2.595 66 C CB 3.818 31.625 27.740 0.111 0.000 3.423 66 C HN -0.574 7.819 8.230 0.272 0.000 0.496 67 G N 0.968 109.815 108.800 0.078 0.000 3.400 67 G HA2 -0.320 3.700 3.960 0.050 0.000 0.209 67 G HA3 -0.320 3.654 3.960 0.024 0.000 0.209 67 G C -0.188 174.739 174.900 0.045 0.000 1.411 67 G CA 0.930 46.058 45.100 0.047 0.000 0.917 67 G HN -0.475 7.899 8.290 0.140 0.000 0.570 68 A N 0.312 123.155 122.820 0.038 0.000 2.235 68 A HA -0.157 4.180 4.320 0.028 0.000 0.208 68 A C -0.337 177.275 177.584 0.047 0.000 1.172 68 A CA 1.655 53.712 52.037 0.033 0.000 0.786 68 A CB 0.269 19.281 19.000 0.021 0.000 0.804 68 A HN -0.357 7.749 8.150 0.029 0.061 0.479 69 D N -3.889 116.556 120.400 0.075 0.000 2.500 69 D HA 0.020 4.697 4.640 0.062 0.000 0.218 69 D C -1.519 174.830 176.300 0.082 0.000 1.140 69 D CA -0.648 53.404 54.000 0.087 0.000 0.830 69 D CB 0.636 41.516 40.800 0.132 0.000 1.055 69 D HN -0.122 8.222 8.370 0.089 0.080 0.512 70 A N 0.800 123.673 122.820 0.088 0.000 2.540 70 A HA -0.186 4.260 4.320 0.074 -0.082 0.268 70 A C -1.430 176.176 177.584 0.036 0.000 1.061 70 A CA -0.440 51.637 52.037 0.066 0.000 0.821 70 A CB -0.639 18.397 19.000 0.060 0.000 0.970 70 A HN -0.183 7.902 8.150 0.091 0.120 0.524 71 P HA -0.039 4.388 4.420 0.012 0.000 0.296 71 P C -1.346 175.961 177.300 0.012 0.000 1.295 71 P CA -0.231 62.873 63.100 0.007 0.000 0.754 71 P CB 1.318 33.011 31.700 -0.013 0.000 1.311 72 Q N -4.073 115.732 119.800 0.008 0.000 2.633 72 Q HA 0.454 4.814 4.340 0.032 0.000 0.292 72 Q C -1.428 174.572 176.000 0.000 0.000 1.089 72 Q CA -1.580 54.234 55.803 0.019 0.000 0.811 72 Q CB 3.116 31.870 28.738 0.026 0.000 1.472 72 Q HN -0.024 8.245 8.270 -0.001 0.000 0.464 73 L N -1.671 119.557 121.223 0.008 0.000 2.354 73 L HA 0.571 4.976 4.340 -0.123 -0.139 0.264 73 L C -0.369 176.391 176.870 -0.183 0.000 1.008 73 L CA -0.934 53.847 54.840 -0.100 0.000 0.819 73 L CB 3.873 45.896 42.059 -0.060 0.000 1.339 73 L HN 0.258 8.521 8.230 0.055 0.000 0.420 74 R N 0.632 120.869 120.500 -0.439 0.000 2.867 74 R HA 0.339 4.641 4.340 -0.065 0.000 0.268 74 R C -1.886 173.973 176.300 -0.735 0.000 1.014 74 R CA -1.502 54.399 56.100 -0.331 0.000 0.946 74 R CB 4.224 34.458 30.300 -0.110 0.000 1.208 74 R HN 0.496 8.355 8.270 -0.486 0.119 0.477 75 F N -1.682 118.293 119.950 0.041 0.000 2.591 75 F HA 0.637 5.365 4.527 0.049 -0.171 0.309 75 F C -0.735 175.044 175.800 -0.036 0.000 1.098 75 F CA -1.093 56.922 58.000 0.026 0.000 0.937 75 F CB 3.756 42.775 39.000 0.032 0.000 1.250 75 F HN 0.017 8.441 8.300 0.207 0.000 0.447 76 E N 0.376 120.610 120.200 0.056 0.000 2.409 76 E HA 0.245 4.553 4.350 -0.070 0.000 0.280 76 E C -2.368 174.090 176.600 -0.237 0.000 1.079 76 E CA -0.612 55.695 56.400 -0.155 0.000 0.840 76 E CB 4.725 34.208 29.700 -0.361 0.000 1.309 76 E HN 0.676 9.095 8.360 0.098 0.000 0.447 77 V N 1.966 121.740 119.914 -0.234 0.000 2.334 77 V HA 0.278 4.526 4.120 -0.106 -0.191 0.267 77 V C 0.135 176.083 176.094 -0.244 0.000 1.040 77 V CA -0.190 62.008 62.300 -0.170 0.000 0.866 77 V CB -0.113 31.656 31.823 -0.089 0.000 1.019 77 V HN 0.287 8.351 8.190 -0.210 0.000 0.468 78 G N 7.614 116.284 108.800 -0.217 0.000 2.578 78 G HA2 -0.341 3.664 3.960 0.074 0.000 0.284 78 G HA3 -0.341 3.600 3.960 -0.032 0.000 0.284 78 G C -1.818 172.951 174.900 -0.218 0.000 1.283 78 G CA -0.087 44.953 45.100 -0.099 0.000 0.944 78 G HN 0.362 8.551 8.290 -0.144 0.014 0.558 79 T N -0.360 114.216 114.554 0.037 0.000 2.849 79 T HA 0.039 4.565 4.350 0.295 0.000 0.284 79 T C -0.131 174.565 174.700 -0.005 0.000 1.004 79 T CA -0.345 61.822 62.100 0.112 0.000 1.021 79 T CB 0.492 69.439 68.868 0.132 0.000 1.013 79 T HN -0.165 8.113 8.240 0.063 0.000 0.527 80 K N 2.304 122.716 120.400 0.021 0.000 2.397 80 K HA -0.043 4.252 4.320 -0.041 0.000 0.265 80 K C -0.743 175.854 176.600 -0.005 0.000 0.982 80 K CA -0.450 55.833 56.287 -0.007 0.000 0.931 80 K CB -0.473 32.036 32.500 0.015 0.000 0.943 80 K HN 0.192 8.492 8.250 0.083 0.000 0.501 81 P HA 0.025 4.440 4.420 -0.009 0.000 0.273 81 P C -1.533 175.766 177.300 -0.001 0.000 1.250 81 P CA -0.102 62.993 63.100 -0.009 0.000 0.793 81 P CB 0.648 32.340 31.700 -0.013 0.000 1.011 82 V N -0.648 119.265 119.914 -0.001 0.000 2.715 82 V HA 0.280 4.402 4.120 0.003 0.000 0.310 82 V C -0.335 175.759 176.094 0.000 0.000 1.054 82 V CA -0.474 61.827 62.300 0.002 0.000 0.928 82 V CB 1.486 33.310 31.823 0.003 0.000 1.007 82 V HN -0.003 8.185 8.190 -0.002 0.000 0.437 83 T N 2.364 116.919 114.554 0.001 0.000 2.893 83 T HA 0.253 4.603 4.350 -0.001 0.000 0.293 83 T C -1.243 173.457 174.700 0.001 0.000 1.027 83 T CA -0.403 61.697 62.100 0.000 0.000 0.988 83 T CB 1.247 70.115 68.868 -0.000 0.000 1.043 83 T HN 0.110 8.351 8.240 0.002 0.000 0.461 84 Q N 2.556 122.356 119.800 0.000 0.000 2.869 84 Q HA 0.131 4.472 4.340 0.001 0.000 0.213 84 Q C -1.926 174.074 176.000 0.000 0.000 0.762 84 Q CA 0.476 56.279 55.803 0.001 0.000 1.065 84 Q CB 0.981 29.720 28.738 0.001 0.000 1.594 84 Q HN 0.312 8.582 8.270 -0.000 0.000 0.503 85 T N 1.640 116.194 114.554 0.000 0.000 2.883 85 T HA 0.597 4.947 4.350 0.000 0.000 0.301 85 T C -2.111 172.589 174.700 0.000 0.000 1.158 85 T CA -1.702 60.398 62.100 -0.000 0.000 1.007 85 T CB 1.734 70.602 68.868 -0.000 0.000 1.186 85 T HN 0.131 8.371 8.240 0.000 0.000 0.499 86 P HA 0.281 4.701 4.420 0.000 0.000 0.288 86 P C -1.794 175.506 177.300 -0.000 0.000 1.291 86 P CA -0.289 62.812 63.100 0.000 0.000 0.766 86 P CB 0.968 32.668 31.700 0.000 0.000 1.242 87 Q N -2.822 116.978 119.800 -0.000 0.000 2.541 87 Q HA 0.545 4.885 4.340 -0.000 0.000 0.259 87 Q C -2.110 173.890 176.000 -0.000 0.000 0.974 87 Q CA -0.197 55.606 55.803 -0.000 0.000 0.955 87 Q CB 2.182 30.920 28.738 -0.000 0.000 1.517 87 Q HN 0.667 8.937 8.270 0.000 0.000 0.412 88 A N 1.339 124.159 122.820 -0.000 0.000 2.483 88 A HA 1.027 5.347 4.320 -0.000 0.000 0.294 88 A C -2.117 175.467 177.584 -0.000 0.000 1.077 88 A CA 0.268 52.305 52.037 -0.000 0.000 0.633 88 A CB 1.427 20.427 19.000 -0.000 0.000 1.318 88 A HN 0.703 8.853 8.150 -0.000 0.000 0.455 89 A N -1.020 121.800 122.820 -0.000 0.000 2.522 89 A HA 0.683 5.003 4.320 -0.000 0.000 0.291 89 A C -2.535 175.048 177.584 -0.000 0.000 1.039 89 A CA -0.207 51.830 52.037 -0.000 0.000 0.643 89 A CB 1.407 20.407 19.000 -0.000 0.000 1.310 89 A HN 1.745 9.895 8.150 -0.000 0.000 0.436 90 V N 0.316 120.230 119.914 -0.000 0.000 3.087 90 V HA 0.834 4.954 4.120 -0.000 0.000 0.306 90 V C -1.687 174.407 176.094 -0.000 0.000 1.187 90 V CA -0.298 62.002 62.300 -0.000 0.000 0.999 90 V CB 2.724 34.547 31.823 -0.000 0.000 1.049 90 V HN 0.985 9.175 8.190 -0.000 0.000 0.431 91 T N 3.972 118.526 114.554 -0.000 0.000 2.778 91 T HA 0.701 5.051 4.350 -0.000 0.000 0.293 91 T C -1.626 173.074 174.700 0.000 0.000 1.144 91 T CA -0.838 61.262 62.100 -0.000 0.000 1.010 91 T CB 2.239 71.107 68.868 -0.000 0.000 1.325 91 T HN 0.480 8.720 8.240 0.000 0.000 0.515 92 S N -0.472 115.228 115.700 0.000 0.000 2.683 92 S HA 0.735 5.205 4.470 0.000 0.000 0.269 92 S C -2.064 172.536 174.600 0.000 0.000 1.165 92 S CA -0.737 57.463 58.200 0.000 0.000 0.840 92 S CB 1.989 65.189 63.200 0.000 0.000 1.169 92 S HN 0.269 8.579 8.310 -0.000 0.000 0.490 93 N N -0.608 118.092 118.700 0.000 0.000 3.217 93 N HA 0.450 5.190 4.740 0.000 0.000 0.236 93 N C -2.460 173.050 175.510 0.000 0.000 1.136 93 N CA -0.193 52.857 53.050 0.000 0.000 0.997 93 N CB 2.022 40.509 38.487 0.000 0.000 1.658 93 N HN 0.402 8.782 8.380 0.000 0.000 0.527 94 V N 0.946 120.860 119.914 0.000 0.000 3.012 94 V HA 0.868 4.988 4.120 0.000 0.000 0.307 94 V C -1.237 174.857 176.094 0.000 0.000 1.166 94 V CA -0.459 61.841 62.300 0.000 0.000 0.974 94 V CB 2.387 34.210 31.823 0.000 0.000 1.040 94 V HN 0.610 8.800 8.190 0.000 0.000 0.428 95 A N 3.682 126.502 122.820 0.000 0.000 2.601 95 A HA 0.973 5.293 4.320 0.000 0.000 0.291 95 A C -2.277 175.307 177.584 0.000 0.000 1.075 95 A CA -0.253 51.784 52.037 0.000 0.000 0.671 95 A CB 2.777 21.777 19.000 0.000 0.000 1.277 95 A HN 0.750 8.900 8.150 0.000 0.000 0.417 96 A N 0.916 123.736 122.820 0.000 0.000 2.778 96 A HA 0.496 4.816 4.320 0.000 0.000 0.249 96 A C -2.094 175.490 177.584 0.000 0.000 1.317 96 A CA -0.315 51.722 52.037 0.000 0.000 1.170 96 A CB -0.943 18.057 19.000 0.000 0.000 1.341 96 A HN 0.611 8.761 8.150 0.000 0.000 0.785 97 P HA 0.826 5.246 4.420 0.000 0.000 0.288 97 P C -0.439 176.861 177.300 0.000 0.000 1.291 97 P CA -0.079 63.021 63.100 0.000 0.000 0.766 97 P CB 1.012 32.712 31.700 0.000 0.000 1.242 98 A N -1.532 121.288 122.820 0.000 0.000 2.529 98 A HA 0.570 4.890 4.320 0.000 0.000 0.296 98 A C -2.189 175.395 177.584 0.000 0.000 1.205 98 A CA -0.406 51.631 52.037 0.000 0.000 0.671 98 A CB 1.962 20.962 19.000 0.000 0.000 1.301 98 A HN 0.578 8.728 8.150 0.000 0.000 0.450 99 Q N -0.076 119.724 119.800 0.000 0.000 2.331 99 Q HA 0.487 4.827 4.340 0.000 0.000 0.249 99 Q C -1.281 174.719 176.000 0.000 0.000 0.913 99 Q CA -0.809 54.994 55.803 0.000 0.000 0.874 99 Q CB 1.341 30.079 28.738 0.000 0.000 1.384 99 Q HN 0.604 8.874 8.270 0.000 0.000 0.427 100 V N 0.413 120.327 119.914 0.000 0.000 3.524 100 V HA -0.025 4.095 4.120 0.000 0.000 0.303 100 V C -1.462 174.632 176.094 0.000 0.000 1.130 100 V CA -0.134 62.166 62.300 0.000 0.000 1.225 100 V CB 0.610 32.433 31.823 0.000 0.000 1.056 100 V HN 0.208 8.398 8.190 0.000 0.000 0.495 101 A N 2.765 125.585 122.820 0.000 0.000 2.427 101 A HA 0.437 4.757 4.320 0.000 0.000 0.298 101 A C -1.463 176.121 177.584 0.000 0.000 1.036 101 A CA -0.263 51.774 52.037 0.000 0.000 0.701 101 A CB 1.073 20.073 19.000 0.000 0.000 1.250 101 A HN 0.038 8.188 8.150 0.000 0.000 0.412 102 Q N 0.575 120.375 119.800 0.000 0.000 2.776 102 Q HA 0.065 4.405 4.340 0.000 0.000 0.289 102 Q C -1.445 174.555 176.000 0.000 0.000 0.912 102 Q CA 0.435 56.238 55.803 0.000 0.000 0.789 102 Q CB 1.438 30.176 28.738 0.000 0.000 1.498 102 Q HN 0.243 8.513 8.270 0.000 0.000 0.408 103 T N -1.121 113.433 114.554 0.000 0.000 3.057 103 T HA -0.013 4.337 4.350 0.000 0.000 0.254 103 T C -0.652 174.048 174.700 0.000 0.000 0.965 103 T CA 0.088 62.188 62.100 0.000 0.000 0.978 103 T CB 1.021 69.889 68.868 0.000 0.000 1.169 103 T HN -0.052 8.188 8.240 0.000 0.000 0.489 104 Q N 3.074 122.874 119.800 0.000 0.000 2.448 104 Q HA -0.064 4.276 4.340 0.000 0.000 0.357 104 Q C -1.825 174.175 176.000 0.000 0.000 1.443 104 Q CA -0.405 55.398 55.803 0.000 0.000 0.996 104 Q CB 0.034 28.773 28.738 0.000 0.000 1.180 104 Q HN 0.010 8.280 8.270 0.000 0.000 0.338 105 P HA 0.105 4.525 4.420 0.000 0.000 0.273 105 P C -1.345 175.955 177.300 0.000 0.000 1.250 105 P CA -0.011 63.089 63.100 0.000 0.000 0.793 105 P CB 0.831 32.531 31.700 0.000 0.000 1.011 106 Q N -1.319 118.481 119.800 0.000 0.000 2.552 106 Q HA 0.667 5.007 4.340 0.000 0.000 0.289 106 Q C -0.961 175.039 176.000 0.000 0.000 1.097 106 Q CA -1.022 54.781 55.803 0.000 0.000 0.812 106 Q CB 3.432 32.170 28.738 0.000 0.000 1.460 106 Q HN 0.191 8.461 8.270 0.000 0.000 0.452 107 R N 0.000 120.500 120.500 0.000 0.000 2.786 107 R HA 0.000 4.340 4.340 0.000 0.000 0.208 107 R CA 0.000 56.100 56.100 0.000 0.000 0.921 107 R CB 0.000 30.300 30.300 0.000 0.000 0.687 107 R HN 0.000 8.270 8.270 0.000 0.000 0.535