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 1d9a_1_A DATA FIRST_RESID 1 DATA SEQUENCE DANLYVSGLP KTMSQKEMEQ LFSQYGRIIT SRILLDQATG VSRGVGFIRF DATA SEQUENCE DKRIEAEEAI KGLNGQKPLG AAEPITVKFA NNPSQ 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 D HA 0.000 4.669 4.640 0.048 0.000 0.175 1 D C 0.000 176.334 176.300 0.056 0.000 2.045 1 D CA 0.000 54.023 54.000 0.038 0.000 0.868 1 D CB 0.000 40.825 40.800 0.043 0.000 0.688 2 A N 2.343 125.238 122.820 0.124 0.000 3.215 2 A HA 0.381 4.806 4.320 0.176 0.000 0.320 2 A C -1.820 175.958 177.584 0.324 0.000 1.084 2 A CA -0.657 51.518 52.037 0.229 0.000 0.969 2 A CB -0.240 18.924 19.000 0.273 0.000 1.064 2 A HN 0.463 8.687 8.150 0.123 0.000 0.513 3 N N -0.818 118.057 118.700 0.293 0.000 2.434 3 N HA -0.046 4.934 4.740 0.232 -0.100 0.266 3 N C -1.126 174.609 175.510 0.375 0.000 1.223 3 N CA -0.740 52.486 53.050 0.294 0.000 0.972 3 N CB 1.478 40.125 38.487 0.266 0.000 1.207 3 N HN -0.736 7.785 8.380 0.234 0.000 0.525 4 L N -2.242 119.129 121.223 0.248 0.000 2.350 4 L HA 0.440 4.858 4.340 0.130 0.000 0.260 4 L C -1.832 174.981 176.870 -0.095 0.000 1.015 4 L CA -0.711 54.178 54.840 0.081 0.000 0.821 4 L CB 4.789 46.818 42.059 -0.050 0.000 1.370 4 L HN -0.234 8.138 8.230 0.238 0.000 0.416 5 Y N 2.121 122.200 120.300 -0.367 0.000 2.535 5 Y HA 0.235 3.970 4.550 -1.358 0.000 0.341 5 Y C -2.624 173.001 175.900 -0.459 0.000 1.041 5 Y CA -0.918 56.746 58.100 -0.725 0.000 1.307 5 Y CB 1.285 39.420 38.460 -0.543 0.000 1.095 5 Y HN 0.361 8.600 8.280 -0.069 0.000 0.534 6 V N 9.956 129.398 119.914 -0.786 0.000 2.304 6 V HA 0.421 4.521 4.120 -0.348 -0.189 0.269 6 V C -0.653 175.053 176.094 -0.646 0.000 1.036 6 V CA -1.096 60.895 62.300 -0.514 0.000 0.840 6 V CB -0.037 31.623 31.823 -0.271 0.000 1.036 6 V HN 0.129 7.823 8.190 -0.827 0.000 0.466 7 S N 7.143 122.467 115.700 -0.627 0.000 2.745 7 S HA 0.317 4.505 4.470 -0.470 0.000 0.292 7 S C 0.069 174.558 174.600 -0.185 0.000 1.133 7 S CA -1.923 56.010 58.200 -0.445 0.000 0.998 7 S CB 1.733 64.732 63.200 -0.335 0.000 1.087 7 S HN -0.297 7.719 8.310 -0.490 0.000 0.551 8 G N -1.455 107.278 108.800 -0.111 0.000 2.182 8 G HA2 -0.348 3.763 3.960 -0.036 0.000 0.248 8 G HA3 -0.348 3.791 3.960 -0.045 -0.207 0.248 8 G C -0.436 174.430 174.900 -0.056 0.000 1.042 8 G CA 0.339 45.405 45.100 -0.057 0.000 0.775 8 G HN 0.356 8.581 8.290 -0.108 0.000 0.501 9 L N -0.945 120.236 121.223 -0.070 0.000 2.399 9 L HA 0.236 4.553 4.340 -0.039 0.000 0.265 9 L C -1.658 175.194 176.870 -0.030 0.000 1.089 9 L CA -2.444 52.366 54.840 -0.050 0.000 0.802 9 L CB -0.148 41.874 42.059 -0.063 0.000 1.180 9 L HN -0.824 7.351 8.230 -0.092 0.000 0.454 10 P HA 0.267 4.681 4.420 -0.010 0.000 0.277 10 P C 0.298 177.592 177.300 -0.009 0.000 1.271 10 P CA -1.258 61.836 63.100 -0.011 0.000 0.795 10 P CB 0.954 32.651 31.700 -0.006 0.000 1.101 11 K N -1.682 118.714 120.400 -0.005 0.000 2.365 11 K HA -0.212 4.105 4.320 -0.005 0.000 0.199 11 K C 0.542 177.141 176.600 -0.002 0.000 1.045 11 K CA 1.809 58.094 56.287 -0.004 0.000 0.962 11 K CB -0.087 32.412 32.500 -0.002 0.000 0.759 11 K HN 0.354 8.601 8.250 -0.004 0.000 0.469 12 T N -7.699 106.855 114.554 -0.000 0.000 3.118 12 T HA -0.188 4.163 4.350 0.003 0.000 0.260 12 T C 0.020 174.723 174.700 0.004 0.000 1.139 12 T CA 0.182 62.284 62.100 0.002 0.000 1.085 12 T CB -0.307 68.563 68.868 0.004 0.000 0.934 12 T HN -0.590 7.604 8.240 -0.001 0.045 0.518 13 M N 3.387 122.987 119.600 0.001 0.000 2.612 13 M HA -0.217 4.431 4.480 0.012 -0.160 0.336 13 M C -0.794 175.507 176.300 0.002 0.000 1.699 13 M CA 0.443 55.745 55.300 0.003 0.000 1.284 13 M CB -0.354 32.241 32.600 -0.008 0.000 1.957 13 M HN -0.778 7.329 8.290 -0.002 0.182 0.456 14 S N 4.628 120.333 115.700 0.009 0.000 2.646 14 S HA 0.175 4.646 4.470 0.002 0.000 0.276 14 S C 1.057 175.659 174.600 0.003 0.000 1.222 14 S CA -1.443 56.761 58.200 0.006 0.000 1.014 14 S CB 1.700 64.906 63.200 0.009 0.000 0.991 14 S HN -0.425 8.116 8.310 0.015 -0.223 0.533 15 Q N 4.745 124.543 119.800 -0.003 0.000 2.002 15 Q HA -0.374 3.954 4.340 -0.020 0.000 0.204 15 Q C 1.785 177.782 176.000 -0.006 0.000 0.988 15 Q CA 4.113 59.909 55.803 -0.011 0.000 0.843 15 Q CB -0.162 28.567 28.738 -0.014 0.000 0.908 15 Q HN 0.685 8.954 8.270 -0.003 0.000 0.420 16 K N -1.598 118.803 120.400 0.002 0.000 2.211 16 K HA -0.284 4.040 4.320 0.007 0.000 0.203 16 K C 2.164 178.783 176.600 0.031 0.000 1.050 16 K CA 3.199 59.493 56.287 0.012 0.000 0.945 16 K CB -0.781 31.725 32.500 0.011 0.000 0.732 16 K HN 0.246 8.497 8.250 0.001 0.000 0.451 17 E N -0.887 119.332 120.200 0.031 0.000 2.153 17 E HA -0.305 4.074 4.350 0.049 0.000 0.194 17 E C 2.126 178.776 176.600 0.084 0.000 0.988 17 E CA 3.138 59.567 56.400 0.048 0.000 0.811 17 E CB -0.491 29.231 29.700 0.037 0.000 0.746 17 E HN 0.165 8.426 8.360 0.021 0.111 0.466 18 M N -1.489 118.155 119.600 0.074 0.000 2.447 18 M HA -0.135 4.488 4.480 0.238 0.000 0.264 18 M C 1.221 177.616 176.300 0.159 0.000 1.095 18 M CA 2.960 58.336 55.300 0.128 0.000 1.125 18 M CB -0.048 32.545 32.600 -0.011 0.000 1.389 18 M HN -0.246 7.941 8.290 0.037 0.126 0.459 19 E N 0.176 120.421 120.200 0.074 0.000 2.216 19 E HA -0.319 4.045 4.350 0.024 0.000 0.192 19 E C 2.414 179.086 176.600 0.120 0.000 0.988 19 E CA 2.873 59.308 56.400 0.058 0.000 0.834 19 E CB 0.022 29.727 29.700 0.008 0.000 0.772 19 E HN -0.415 7.795 8.360 0.047 0.178 0.479 20 Q N -1.252 118.620 119.800 0.120 0.000 2.269 20 Q HA -0.156 4.247 4.340 0.105 0.000 0.201 20 Q C 2.691 178.787 176.000 0.160 0.000 0.946 20 Q CA 2.532 58.405 55.803 0.116 0.000 0.877 20 Q CB 0.213 28.997 28.738 0.077 0.000 0.963 20 Q HN -0.139 8.174 8.270 0.105 0.020 0.472 21 L N 0.277 121.621 121.223 0.202 0.000 2.072 21 L HA -0.244 4.167 4.340 0.118 0.000 0.205 21 L C 1.261 178.220 176.870 0.147 0.000 1.079 21 L CA 3.233 58.166 54.840 0.155 0.000 0.752 21 L CB 0.204 42.345 42.059 0.137 0.000 0.906 21 L HN -0.701 7.637 8.230 0.218 0.022 0.436 22 F N -5.318 114.724 119.950 0.152 0.000 2.698 22 F HA -0.153 4.569 4.527 0.324 0.000 0.295 22 F C 1.594 177.605 175.800 0.352 0.000 1.124 22 F CA 1.762 59.923 58.000 0.269 0.000 1.426 22 F CB 0.180 39.221 39.000 0.069 0.000 1.120 22 F HN -0.628 8.061 8.300 0.649 0.000 0.583 23 S N 0.681 116.588 115.700 0.346 0.000 2.383 23 S HA -0.188 4.564 4.470 0.225 -0.147 0.227 23 S C 2.064 176.819 174.600 0.257 0.000 1.026 23 S CA 3.559 61.904 58.200 0.242 0.000 0.981 23 S CB -0.242 63.040 63.200 0.135 0.000 0.818 23 S HN -0.230 8.047 8.310 0.303 0.215 0.472 24 Q N 1.271 121.207 119.800 0.228 0.000 2.291 24 Q HA -0.221 4.157 4.340 0.063 0.000 0.206 24 Q C 1.537 177.571 176.000 0.056 0.000 0.976 24 Q CA 2.173 58.036 55.803 0.099 0.000 0.875 24 Q CB -0.312 28.440 28.738 0.023 0.000 0.927 24 Q HN -0.562 7.853 8.270 0.242 0.000 0.450 25 Y N -4.177 116.194 120.300 0.117 0.000 2.395 25 Y HA -0.171 4.378 4.550 -0.001 0.000 0.293 25 Y C -0.146 175.824 175.900 0.117 0.000 1.123 25 Y CA 1.352 59.493 58.100 0.070 0.000 1.227 25 Y CB 0.846 39.325 38.460 0.031 0.000 1.012 25 Y HN -0.951 7.530 8.280 0.597 0.156 0.552 26 G N -4.713 104.361 108.800 0.457 0.000 2.503 26 G HA2 0.058 4.152 3.960 0.223 0.000 0.305 26 G HA3 0.058 4.485 3.960 0.367 -0.247 0.305 26 G C -2.155 173.000 174.900 0.426 0.000 1.575 26 G CA -0.411 44.917 45.100 0.380 0.000 0.890 26 G HN -0.984 7.508 8.290 0.558 0.132 0.612 27 R N 3.742 124.391 120.500 0.248 0.000 2.763 27 R HA -0.287 4.133 4.340 0.133 0.000 0.348 27 R C -0.613 175.780 176.300 0.156 0.000 0.826 27 R CA 0.703 56.903 56.100 0.166 0.000 1.109 27 R CB -1.029 29.340 30.300 0.115 0.000 0.889 27 R HN 0.274 8.660 8.270 0.194 0.000 0.402 28 I N 3.307 123.900 120.570 0.039 0.000 2.720 28 I HA -0.303 3.721 4.170 -0.244 0.000 0.287 28 I C -0.227 175.843 176.117 -0.080 0.000 1.090 28 I CA 0.722 61.917 61.300 -0.174 0.000 1.384 28 I CB 0.607 38.391 38.000 -0.360 0.000 1.420 28 I HN 0.028 8.269 8.210 0.052 0.000 0.575 29 I N 3.457 123.975 120.570 -0.088 0.000 2.490 29 I HA -0.008 4.156 4.170 -0.010 0.000 0.234 29 I C 0.395 176.480 176.117 -0.054 0.000 1.066 29 I CA -0.106 61.173 61.300 -0.034 0.000 1.405 29 I CB 0.198 38.196 38.000 -0.004 0.000 1.191 29 I HN 0.328 8.454 8.210 -0.141 0.000 0.433 30 T N -0.311 114.200 114.554 -0.071 0.000 2.841 30 T HA 0.250 4.565 4.350 -0.058 0.000 0.285 30 T C -1.516 173.125 174.700 -0.098 0.000 0.991 30 T CA -1.008 61.052 62.100 -0.067 0.000 0.966 30 T CB 2.144 70.985 68.868 -0.045 0.000 0.962 30 T HN -0.481 7.714 8.240 -0.075 0.000 0.438 31 S N 4.670 120.312 115.700 -0.097 0.000 2.632 31 S HA 0.183 4.575 4.470 -0.130 0.000 0.289 31 S C -1.161 173.393 174.600 -0.077 0.000 1.115 31 S CA -0.802 57.326 58.200 -0.120 0.000 0.889 31 S CB 2.130 65.231 63.200 -0.166 0.000 1.116 31 S HN 0.281 8.545 8.310 -0.077 0.000 0.486 32 R N 0.288 120.747 120.500 -0.068 0.000 3.112 32 R HA 0.120 4.437 4.340 -0.039 0.000 0.271 32 R C -3.020 173.274 176.300 -0.011 0.000 1.008 32 R CA 0.059 56.136 56.100 -0.037 0.000 0.903 32 R CB 3.034 33.313 30.300 -0.035 0.000 1.267 32 R HN -0.048 8.167 8.270 -0.091 0.000 0.514 33 I N 1.533 122.097 120.570 -0.009 0.000 2.321 33 I HA 0.063 4.236 4.170 0.006 0.000 0.291 33 I C -1.322 174.813 176.117 0.031 0.000 0.998 33 I CA -0.863 60.439 61.300 0.004 0.000 1.227 33 I CB 1.150 39.140 38.000 -0.017 0.000 1.368 33 I HN 0.227 8.428 8.210 -0.015 0.000 0.466 34 L N 8.879 130.154 121.223 0.087 0.000 2.363 34 L HA 0.076 4.438 4.340 0.037 0.000 0.286 34 L C -2.348 174.553 176.870 0.051 0.000 1.106 34 L CA -0.211 54.677 54.840 0.081 0.000 0.859 34 L CB 0.350 42.516 42.059 0.178 0.000 1.223 34 L HN 0.257 8.492 8.230 0.139 0.078 0.446 35 L N 4.692 125.930 121.223 0.025 0.000 2.752 35 L HA 0.224 4.753 4.340 0.022 -0.176 0.257 35 L C -2.669 174.207 176.870 0.010 0.000 0.968 35 L CA -0.170 54.679 54.840 0.016 0.000 0.953 35 L CB 1.655 43.718 42.059 0.005 0.000 1.286 35 L HN -0.348 7.892 8.230 0.017 0.000 0.443 36 D N 4.370 124.777 120.400 0.011 0.000 2.490 36 D HA 0.331 4.973 4.640 0.003 0.000 0.232 36 D C -1.910 174.394 176.300 0.006 0.000 1.053 36 D CA -1.521 52.482 54.000 0.006 0.000 0.914 36 D CB 3.924 44.726 40.800 0.003 0.000 1.431 36 D HN 0.415 8.788 8.370 0.016 0.006 0.483 37 Q N 0.143 119.945 119.800 0.004 0.000 3.449 37 Q HA 0.219 4.562 4.340 0.005 0.000 0.272 37 Q C -1.697 174.304 176.000 0.002 0.000 0.787 37 Q CA 0.034 55.840 55.803 0.004 0.000 0.904 37 Q CB -0.786 27.954 28.738 0.004 0.000 1.536 37 Q HN 0.372 8.643 8.270 0.002 0.000 0.387 38 A N 1.597 124.418 122.820 0.002 0.000 1.608 38 A HA 0.218 4.538 4.320 0.001 0.000 0.188 38 A C -0.466 177.118 177.584 -0.000 0.000 2.043 38 A CA 1.043 53.081 52.037 0.000 0.000 1.646 38 A CB 1.241 20.241 19.000 -0.000 0.000 1.588 38 A HN 0.021 8.279 8.150 0.002 -0.107 0.277 39 T N -3.240 111.313 114.554 -0.001 0.000 3.275 39 T HA 0.308 4.657 4.350 -0.002 0.000 0.298 39 T C 0.574 175.272 174.700 -0.002 0.000 0.988 39 T CA -0.289 61.810 62.100 -0.002 0.000 0.936 39 T CB 0.961 69.827 68.868 -0.004 0.000 1.159 39 T HN -0.289 8.216 8.240 -0.001 -0.265 0.519 40 G N 0.324 109.124 108.800 -0.000 0.000 3.554 40 G HA2 0.038 3.998 3.960 -0.000 0.000 0.168 40 G HA3 0.038 3.998 3.960 -0.000 0.000 0.168 40 G C -2.266 172.637 174.900 0.006 0.000 1.271 40 G CA 0.923 46.024 45.100 0.001 0.000 1.339 40 G HN -0.446 7.863 8.290 0.001 -0.018 0.731 41 V N -0.053 119.867 119.914 0.009 0.000 3.147 41 V HA 0.171 4.298 4.120 0.012 0.000 0.299 41 V C -1.438 174.666 176.094 0.017 0.000 1.302 41 V CA -2.871 59.437 62.300 0.014 0.000 1.015 41 V CB 3.998 35.832 31.823 0.019 0.000 1.086 41 V HN -0.690 7.505 8.190 0.008 0.000 0.437 42 S N 3.293 119.003 115.700 0.017 0.000 2.700 42 S HA 0.156 4.757 4.470 0.014 -0.123 0.321 42 S C -0.503 174.111 174.600 0.024 0.000 1.161 42 S CA 0.514 58.723 58.200 0.016 0.000 1.078 42 S CB -0.034 63.174 63.200 0.012 0.000 1.302 42 S HN 0.143 8.462 8.310 0.015 0.000 0.540 43 R N 6.339 126.858 120.500 0.031 0.000 2.052 43 R HA -0.101 4.273 4.340 0.056 0.000 0.224 43 R C 0.840 177.154 176.300 0.023 0.000 1.165 43 R CA 1.769 57.897 56.100 0.047 0.000 0.939 43 R CB 0.356 30.701 30.300 0.075 0.000 0.834 43 R HN -0.115 8.266 8.270 0.027 -0.095 0.435 44 G N -2.650 106.154 108.800 0.007 0.000 2.217 44 G HA2 -0.309 3.640 3.960 -0.018 0.000 0.246 44 G HA3 -0.309 3.640 3.960 -0.019 0.000 0.246 44 G C -0.994 173.868 174.900 -0.064 0.000 0.990 44 G CA 0.095 45.183 45.100 -0.021 0.000 0.627 44 G HN -0.015 8.189 8.290 0.015 0.095 0.522 45 V N 0.613 120.481 119.914 -0.076 0.000 3.295 45 V HA 0.208 4.268 4.120 -0.308 -0.125 0.308 45 V C -0.866 175.131 176.094 -0.160 0.000 1.068 45 V CA -0.927 61.233 62.300 -0.232 0.000 1.062 45 V CB 1.224 32.836 31.823 -0.352 0.000 1.162 45 V HN -0.753 7.336 8.190 -0.014 0.094 0.456 46 G N -1.164 107.450 108.800 -0.310 0.000 2.719 46 G HA2 0.420 4.562 3.960 0.030 0.000 0.284 46 G HA3 0.420 4.272 3.960 -0.179 0.000 0.284 46 G C -1.901 172.828 174.900 -0.285 0.000 1.488 46 G CA -0.129 44.875 45.100 -0.159 0.000 1.139 46 G HN -0.237 7.616 8.290 -0.562 0.100 0.552 47 F N 4.800 124.622 119.950 -0.213 0.000 2.370 47 F HA 0.579 5.104 4.527 -0.179 -0.105 0.319 47 F C -0.868 174.754 175.800 -0.297 0.000 1.129 47 F CA -1.857 56.030 58.000 -0.189 0.000 1.109 47 F CB 2.854 41.810 39.000 -0.073 0.000 1.262 47 F HN -0.218 8.381 8.300 0.500 0.000 0.534 48 I N -1.666 118.831 120.570 -0.122 0.000 2.611 48 I HA 0.124 4.113 4.170 -0.302 0.000 0.287 48 I C -2.017 174.006 176.117 -0.156 0.000 1.184 48 I CA -0.534 60.575 61.300 -0.318 0.000 1.054 48 I CB 3.492 41.054 38.000 -0.730 0.000 1.257 48 I HN -0.254 8.031 8.210 -0.006 -0.079 0.435 49 R N 6.949 127.357 120.500 -0.153 0.000 2.233 49 R HA 0.367 4.953 4.340 0.106 -0.183 0.334 49 R C -1.328 174.926 176.300 -0.076 0.000 1.037 49 R CA -1.700 54.389 56.100 -0.018 0.000 0.920 49 R CB 1.368 31.675 30.300 0.011 0.000 1.137 49 R HN 0.270 8.427 8.270 -0.189 0.000 0.492 50 F N 5.798 125.812 119.950 0.107 0.000 2.406 50 F HA -0.104 4.486 4.527 0.104 0.000 0.327 50 F C -0.149 175.709 175.800 0.096 0.000 1.153 50 F CA 1.730 59.798 58.000 0.113 0.000 1.218 50 F CB 1.036 40.123 39.000 0.147 0.000 1.215 50 F HN 0.239 8.774 8.300 0.392 0.000 0.570 51 D N 0.811 121.387 120.400 0.294 0.000 2.097 51 D HA -0.258 4.461 4.640 0.132 0.000 0.197 51 D C -0.350 176.052 176.300 0.170 0.000 0.984 51 D CA 2.253 56.359 54.000 0.177 0.000 0.826 51 D CB 0.648 41.535 40.800 0.145 0.000 0.973 51 D HN 0.367 8.947 8.370 0.350 0.000 0.460 52 K N -3.015 117.499 120.400 0.191 0.000 2.156 52 K HA 0.266 4.648 4.320 0.104 0.000 0.250 52 K C 0.886 177.576 176.600 0.150 0.000 0.955 52 K CA -1.824 54.542 56.287 0.131 0.000 0.855 52 K CB 1.150 33.706 32.500 0.092 0.000 1.101 52 K HN -0.192 8.200 8.250 0.236 0.000 0.434 53 R N 1.645 122.208 120.500 0.105 0.000 2.148 53 R HA -0.228 4.231 4.340 0.198 0.000 0.227 53 R C 0.810 177.185 176.300 0.125 0.000 1.103 53 R CA 2.885 59.053 56.100 0.113 0.000 0.983 53 R CB -0.833 29.461 30.300 -0.010 0.000 0.874 53 R HN 0.598 8.911 8.270 0.071 0.000 0.451 54 I N -1.582 119.028 120.570 0.068 0.000 2.546 54 I HA -0.211 3.996 4.170 0.061 0.000 0.255 54 I C 1.861 177.966 176.117 -0.020 0.000 1.163 54 I CA 2.328 63.652 61.300 0.041 0.000 1.457 54 I CB -1.545 36.470 38.000 0.026 0.000 1.092 54 I HN -0.020 8.196 8.210 0.059 0.030 0.434 55 E N 0.999 121.162 120.200 -0.062 0.000 2.152 55 E HA -0.253 3.959 4.350 -0.231 0.000 0.192 55 E C 1.422 177.558 176.600 -0.773 0.000 0.983 55 E CA 2.729 58.945 56.400 -0.306 0.000 0.818 55 E CB -0.513 29.095 29.700 -0.154 0.000 0.758 55 E HN -0.561 7.674 8.360 0.016 0.135 0.467 56 A N -1.715 120.868 122.820 -0.395 0.000 2.072 56 A HA -0.021 3.841 4.320 -0.762 0.000 0.216 56 A C 2.167 179.678 177.584 -0.120 0.000 1.156 56 A CA 2.485 54.377 52.037 -0.242 0.000 0.701 56 A CB -0.461 18.823 19.000 0.473 0.000 0.816 56 A HN -0.529 7.486 8.150 -0.043 0.109 0.458 57 E N -0.565 119.703 120.200 0.114 0.000 2.030 57 E HA -0.353 4.063 4.350 0.110 0.000 0.189 57 E C 1.992 178.575 176.600 -0.028 0.000 0.974 57 E CA 3.035 59.525 56.400 0.150 0.000 0.807 57 E CB 0.213 30.070 29.700 0.261 0.000 0.771 57 E HN -0.174 8.121 8.360 0.122 0.138 0.451 58 E N -1.526 118.651 120.200 -0.039 0.000 2.118 58 E HA -0.291 4.058 4.350 -0.002 0.000 0.195 58 E C 2.230 178.807 176.600 -0.038 0.000 0.992 58 E CA 2.946 59.331 56.400 -0.025 0.000 0.804 58 E CB -0.144 29.549 29.700 -0.012 0.000 0.741 58 E HN -0.352 7.990 8.360 -0.031 0.000 0.458 59 A N -0.968 121.753 122.820 -0.166 0.000 1.872 59 A HA -0.160 4.031 4.320 -0.215 0.000 0.214 59 A C 1.841 179.183 177.584 -0.404 0.000 1.187 59 A CA 2.659 54.474 52.037 -0.370 0.000 0.614 59 A CB -0.514 18.143 19.000 -0.573 0.000 0.826 59 A HN -0.643 7.338 8.150 -0.257 0.015 0.442 60 I N -2.348 118.049 120.570 -0.288 0.000 2.479 60 I HA -0.560 3.497 4.170 -0.187 0.000 0.258 60 I C 2.372 178.378 176.117 -0.185 0.000 1.165 60 I CA 3.566 64.716 61.300 -0.250 0.000 1.422 60 I CB -0.353 37.406 38.000 -0.403 0.000 1.087 60 I HN -0.388 7.534 8.210 -0.293 0.112 0.441 61 K N -2.109 118.208 120.400 -0.139 0.000 2.211 61 K HA -0.104 4.177 4.320 -0.066 0.000 0.201 61 K C 1.090 177.657 176.600 -0.055 0.000 1.052 61 K CA 1.839 58.083 56.287 -0.071 0.000 0.973 61 K CB 0.182 32.666 32.500 -0.027 0.000 0.766 61 K HN -0.626 7.391 8.250 -0.138 0.150 0.466 62 G N -3.377 105.399 108.800 -0.039 0.000 3.088 62 G HA2 -0.029 3.970 3.960 0.064 0.000 0.212 62 G HA3 -0.029 4.140 3.960 0.348 0.000 0.212 62 G C -0.518 174.341 174.900 -0.068 0.000 1.173 62 G CA 0.679 45.827 45.100 0.080 0.000 0.779 62 G HN -0.253 7.895 8.290 -0.067 0.102 0.540 63 L N -2.046 119.031 121.223 -0.244 0.000 2.688 63 L HA 0.049 4.260 4.340 -0.214 0.000 0.216 63 L C 0.472 177.253 176.870 -0.148 0.000 1.036 63 L CA -0.323 54.342 54.840 -0.292 0.000 0.906 63 L CB 1.812 43.489 42.059 -0.637 0.000 1.501 63 L HN -0.600 7.404 8.230 -0.227 0.090 0.489 64 N N -0.424 118.202 118.700 -0.124 0.000 2.151 64 N HA -0.362 4.422 4.740 -0.053 -0.075 0.265 64 N C -0.141 175.340 175.510 -0.049 0.000 1.254 64 N CA 1.675 54.684 53.050 -0.068 0.000 0.823 64 N CB 0.395 38.843 38.487 -0.065 0.000 1.061 64 N HN -0.471 7.813 8.380 -0.160 0.000 0.472 65 G N 3.122 111.901 108.800 -0.034 0.000 2.529 65 G HA2 0.233 4.178 3.960 -0.025 0.000 0.220 65 G HA3 0.233 4.180 3.960 -0.022 0.000 0.220 65 G C -1.777 173.113 174.900 -0.016 0.000 1.976 65 G CA 0.154 45.239 45.100 -0.025 0.000 0.789 65 G HN -0.367 7.904 8.290 -0.032 0.000 0.695 66 Q N -3.272 116.521 119.800 -0.012 0.000 2.738 66 Q HA 0.208 4.545 4.340 -0.005 0.000 0.301 66 Q C -2.573 173.426 176.000 -0.003 0.000 0.901 66 Q CA -0.759 55.040 55.803 -0.006 0.000 0.756 66 Q CB 2.851 31.587 28.738 -0.005 0.000 1.463 66 Q HN -0.452 7.810 8.270 -0.014 0.000 0.432 67 K N -2.736 117.665 120.400 0.002 0.000 2.707 67 K HA 0.342 4.665 4.320 0.004 0.000 0.283 67 K C -2.582 174.023 176.600 0.008 0.000 1.105 67 K CA -1.859 54.432 56.287 0.006 0.000 1.018 67 K CB 0.101 32.609 32.500 0.013 0.000 1.315 67 K HN 0.069 8.320 8.250 0.003 0.000 0.495 68 P HA 0.104 4.527 4.420 0.006 0.000 0.289 68 P C 0.225 177.530 177.300 0.008 0.000 1.299 68 P CA -1.243 61.860 63.100 0.006 0.000 0.766 68 P CB 0.981 32.684 31.700 0.004 0.000 1.226 69 L N -1.338 119.889 121.223 0.007 0.000 2.064 69 L HA -0.271 4.074 4.340 0.009 0.000 0.216 69 L C 1.496 178.372 176.870 0.010 0.000 1.077 69 L CA 2.759 57.604 54.840 0.008 0.000 0.766 69 L CB -0.433 41.630 42.059 0.007 0.000 0.890 69 L HN 0.038 8.272 8.230 0.006 0.000 0.435 70 G N -2.576 106.229 108.800 0.009 0.000 3.530 70 G HA2 -0.003 3.963 3.960 0.011 0.000 0.269 70 G HA3 -0.003 3.961 3.960 0.008 0.000 0.269 70 G C -1.355 173.552 174.900 0.011 0.000 1.314 70 G CA -1.219 43.887 45.100 0.010 0.000 1.441 70 G HN -0.020 8.264 8.290 0.007 0.010 0.595 71 A N -1.180 121.648 122.820 0.014 0.000 2.540 71 A HA -0.194 4.134 4.320 0.013 0.000 0.268 71 A C -0.847 176.748 177.584 0.019 0.000 1.061 71 A CA 1.737 53.785 52.037 0.017 0.000 0.821 71 A CB -0.394 18.621 19.000 0.026 0.000 0.970 71 A HN -0.281 7.768 8.150 0.014 0.110 0.524 72 A N 1.675 124.501 122.820 0.010 0.000 2.312 72 A HA -0.166 4.158 4.320 0.006 0.000 0.189 72 A C -0.191 177.391 177.584 -0.004 0.000 2.525 72 A CA 1.013 53.054 52.037 0.006 0.000 1.466 72 A CB 0.008 19.015 19.000 0.011 0.000 1.089 72 A HN 0.014 8.168 8.150 0.006 0.000 0.415 73 E N 0.504 120.702 120.200 -0.002 0.000 2.075 73 E HA 0.191 4.537 4.350 -0.006 0.000 0.190 73 E C -1.877 174.717 176.600 -0.010 0.000 0.969 73 E CA 0.830 57.227 56.400 -0.005 0.000 0.815 73 E CB -0.203 29.496 29.700 -0.002 0.000 0.776 73 E HN -0.059 8.301 8.360 0.001 0.000 0.457 74 P HA 0.152 4.566 4.420 -0.011 0.000 0.289 74 P C -1.241 176.047 177.300 -0.020 0.000 1.299 74 P CA -0.926 62.167 63.100 -0.012 0.000 0.766 74 P CB 0.669 32.364 31.700 -0.008 0.000 1.226 75 I N -8.791 111.766 120.570 -0.022 0.000 2.664 75 I HA 0.655 5.043 4.170 -0.045 -0.245 0.308 75 I C -0.536 175.561 176.117 -0.033 0.000 0.984 75 I CA -1.171 60.109 61.300 -0.032 0.000 1.213 75 I CB 3.010 40.996 38.000 -0.024 0.000 1.379 75 I HN -0.141 8.058 8.210 -0.018 0.000 0.501 76 T N 2.665 117.189 114.554 -0.049 0.000 3.305 76 T HA 0.241 4.723 4.350 -0.026 -0.147 0.309 76 T C -1.296 173.370 174.700 -0.056 0.000 0.889 76 T CA -0.005 62.075 62.100 -0.035 0.000 1.386 76 T CB 1.025 69.891 68.868 -0.005 0.000 0.929 76 T HN -0.225 7.971 8.240 -0.074 0.000 0.538 77 V N 5.825 125.712 119.914 -0.045 0.000 2.229 77 V HA -0.087 4.082 4.120 -0.116 -0.119 0.245 77 V C -1.812 174.226 176.094 -0.092 0.000 1.243 77 V CA 0.073 62.342 62.300 -0.052 0.000 1.176 77 V CB -0.550 31.329 31.823 0.093 0.000 1.323 77 V HN 0.291 8.460 8.190 -0.034 0.000 0.499 78 K N 7.878 128.251 120.400 -0.044 0.000 2.208 78 K HA 0.260 4.484 4.320 -0.161 0.000 0.247 78 K C -0.617 175.967 176.600 -0.027 0.000 0.953 78 K CA -2.284 53.972 56.287 -0.052 0.000 0.837 78 K CB 2.925 35.457 32.500 0.054 0.000 1.131 78 K HN -0.308 7.952 8.250 0.017 0.000 0.431 79 F N 0.162 120.152 119.950 0.068 0.000 2.635 79 F HA -0.241 4.338 4.527 0.087 0.000 0.379 79 F C 1.001 176.834 175.800 0.054 0.000 1.094 79 F CA 2.256 60.297 58.000 0.068 0.000 1.300 79 F CB 0.232 39.262 39.000 0.050 0.000 1.035 79 F HN 0.355 8.582 8.300 -0.121 0.000 0.581 80 A N 4.647 127.651 122.820 0.306 0.000 2.376 80 A HA -0.048 4.280 4.320 0.014 0.000 0.298 80 A C -1.001 176.665 177.584 0.137 0.000 1.271 80 A CA -0.159 51.989 52.037 0.186 0.000 0.926 80 A CB -0.038 19.187 19.000 0.376 0.000 1.141 80 A HN -0.277 8.265 8.150 0.387 -0.161 0.539 81 N N 4.029 122.744 118.700 0.025 0.000 2.184 81 N HA -0.354 4.406 4.740 0.033 0.000 0.190 81 N C -0.621 174.915 175.510 0.043 0.000 1.011 81 N CA 1.262 54.323 53.050 0.018 0.000 0.867 81 N CB 0.175 38.642 38.487 -0.033 0.000 0.993 81 N HN 0.347 8.684 8.380 -0.072 0.000 0.433 82 N N -5.069 113.676 118.700 0.076 0.000 3.541 82 N HA -0.149 4.663 4.740 0.120 0.000 0.292 82 N C -1.717 173.813 175.510 0.034 0.000 1.964 82 N CA 0.098 53.199 53.050 0.085 0.000 2.344 82 N CB 0.627 39.166 38.487 0.087 0.000 0.672 82 N HN 0.042 8.439 8.380 0.082 0.031 0.620 83 P HA 0.204 4.626 4.420 0.003 0.000 0.249 83 P C -1.554 175.747 177.300 0.002 0.000 1.241 83 P CA 0.822 63.926 63.100 0.008 0.000 0.781 83 P CB 0.090 31.793 31.700 0.006 0.000 1.088 84 S N -4.073 111.630 115.700 0.004 0.000 2.937 84 S HA 0.143 4.610 4.470 -0.004 0.000 0.252 84 S C -0.761 173.840 174.600 0.002 0.000 1.022 84 S CA -0.420 57.779 58.200 -0.002 0.000 1.079 84 S CB 0.458 63.653 63.200 -0.009 0.000 1.035 84 S HN -0.096 8.117 8.310 0.013 0.104 0.594 85 Q N 0.000 119.804 119.800 0.007 0.000 2.315 85 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 85 Q CA 0.000 55.806 55.803 0.006 0.000 1.022 85 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 85 Q HN 0.000 8.276 8.270 0.009 0.000 0.481