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 1n7t_2_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMGHELAK QEIRVRVEKD PELGFSISGG VGGRGNPFRP DDDGIFVTRV DATA SEQUENCE QPEGPASKLL QPGDKIIQAN GYSFINIEHG QAVSLLKTFQ NTVELIIVRE DATA SEQUENCE VSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.980 3.960 0.033 0.000 0.244 1 G C 0.000 174.936 174.900 0.061 0.000 0.946 1 G CA 0.000 45.127 45.100 0.045 0.000 0.502 2 S N 0.512 116.270 115.700 0.098 0.000 3.324 2 S HA 0.032 4.534 4.470 0.053 0.000 0.229 2 S C -0.752 173.908 174.600 0.099 0.000 1.043 2 S CA 0.224 58.482 58.200 0.097 0.000 1.107 2 S CB 0.695 63.970 63.200 0.124 0.000 1.057 2 S HN -0.028 8.352 8.310 0.116 0.000 0.418 3 H N 3.424 122.504 119.070 0.015 0.000 3.086 3 H HA 0.029 4.601 4.556 0.026 0.000 0.265 3 H C 0.381 175.722 175.328 0.021 0.000 1.092 3 H CA 0.622 56.682 56.048 0.020 0.000 1.487 3 H CB -0.193 29.580 29.762 0.017 0.000 1.514 3 H HN 0.005 8.505 8.280 0.368 0.000 0.497 4 M N 5.276 124.914 119.600 0.063 0.000 2.718 4 M HA 0.118 4.634 4.480 0.060 0.000 0.259 4 M C 0.665 176.993 176.300 0.046 0.000 1.240 4 M CA 0.695 56.026 55.300 0.052 0.000 1.210 4 M CB 1.069 33.689 32.600 0.034 0.000 1.281 4 M HN 0.435 8.725 8.290 0.001 0.000 0.515 5 G N -2.443 106.379 108.800 0.037 0.000 4.187 5 G HA2 -0.103 3.874 3.960 0.027 0.000 0.174 5 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.174 5 G C -1.051 173.854 174.900 0.008 0.000 0.947 5 G CA 0.387 45.498 45.100 0.018 0.000 0.940 5 G HN -0.058 8.249 8.290 0.029 0.000 0.410 6 H N 4.320 123.368 119.070 -0.038 0.000 3.067 6 H HA 0.194 4.731 4.556 -0.031 0.000 0.265 6 H C -0.384 174.894 175.328 -0.084 0.000 1.234 6 H CA -0.237 55.782 56.048 -0.048 0.000 1.452 6 H CB -1.242 28.494 29.762 -0.044 0.000 1.527 6 H HN 0.015 8.366 8.280 0.117 0.000 0.486 7 E N 3.030 123.302 120.200 0.120 0.000 2.429 7 E HA 0.179 4.516 4.350 -0.022 0.000 0.276 7 E C -0.569 176.071 176.600 0.067 0.000 0.953 7 E CA -1.477 54.941 56.400 0.030 0.000 0.787 7 E CB 1.802 31.495 29.700 -0.011 0.000 1.307 7 E HN -0.213 8.209 8.360 0.104 0.000 0.458 8 L N 1.671 122.919 121.223 0.043 0.000 2.404 8 L HA 0.057 4.426 4.340 0.048 0.000 0.277 8 L C -0.715 176.183 176.870 0.046 0.000 1.184 8 L CA 0.441 55.307 54.840 0.042 0.000 1.013 8 L CB -1.860 40.215 42.059 0.027 0.000 1.318 8 L HN 0.354 8.596 8.230 0.021 0.000 0.435 9 A N 4.212 127.058 122.820 0.043 0.000 2.843 9 A HA 0.188 4.529 4.320 0.035 0.000 0.248 9 A C -2.428 175.170 177.584 0.024 0.000 0.904 9 A CA -0.103 51.956 52.037 0.037 0.000 1.091 9 A CB 0.715 19.742 19.000 0.046 0.000 1.208 9 A HN 0.152 8.328 8.150 0.043 0.000 0.476 10 K N -2.745 117.666 120.400 0.019 0.000 2.770 10 K HA 0.158 4.483 4.320 0.008 0.000 0.289 10 K C -2.015 174.588 176.600 0.005 0.000 1.051 10 K CA -0.227 56.066 56.287 0.009 0.000 0.814 10 K CB 2.240 34.743 32.500 0.004 0.000 1.512 10 K HN -0.580 7.683 8.250 0.022 0.000 0.368 11 Q N -0.377 119.421 119.800 -0.004 0.000 2.309 11 Q HA 0.234 4.572 4.340 -0.004 0.000 0.273 11 Q C -2.109 173.880 176.000 -0.019 0.000 1.040 11 Q CA -0.603 55.194 55.803 -0.009 0.000 0.834 11 Q CB 3.269 32.000 28.738 -0.012 0.000 1.345 11 Q HN 0.380 8.646 8.270 -0.007 0.000 0.414 12 E N 4.749 124.937 120.200 -0.020 0.000 2.220 12 E HA 0.525 5.005 4.350 -0.038 -0.152 0.256 12 E C -1.295 175.284 176.600 -0.035 0.000 0.881 12 E CA -0.917 55.465 56.400 -0.030 0.000 0.766 12 E CB 1.501 31.188 29.700 -0.022 0.000 1.187 12 E HN 0.110 8.461 8.360 -0.014 0.000 0.419 13 I N 1.012 121.553 120.570 -0.047 0.000 2.892 13 I HA 0.499 4.643 4.170 -0.043 0.000 0.306 13 I C -2.209 173.868 176.117 -0.067 0.000 1.078 13 I CA -2.264 59.005 61.300 -0.051 0.000 1.032 13 I CB 3.038 41.008 38.000 -0.050 0.000 1.229 13 I HN 0.182 8.359 8.210 -0.055 0.000 0.435 14 R N 3.505 123.967 120.500 -0.064 0.000 2.778 14 R HA 0.898 5.352 4.340 -0.091 -0.168 0.277 14 R C -0.804 175.450 176.300 -0.078 0.000 0.977 14 R CA -1.155 54.899 56.100 -0.076 0.000 0.950 14 R CB 2.335 32.595 30.300 -0.066 0.000 1.165 14 R HN 0.105 8.343 8.270 -0.054 0.000 0.474 15 V N -1.789 118.070 119.914 -0.092 0.000 3.012 15 V HA 0.517 4.596 4.120 -0.068 0.000 0.307 15 V C -2.642 173.404 176.094 -0.080 0.000 1.166 15 V CA -2.294 59.956 62.300 -0.085 0.000 0.974 15 V CB 3.798 35.560 31.823 -0.102 0.000 1.040 15 V HN 0.627 8.753 8.190 -0.105 0.000 0.428 16 R N 2.309 122.774 120.500 -0.057 0.000 2.445 16 R HA 0.749 5.306 4.340 -0.057 -0.252 0.308 16 R C -1.062 175.230 176.300 -0.014 0.000 0.961 16 R CA -2.011 54.063 56.100 -0.044 0.000 0.862 16 R CB 2.297 32.573 30.300 -0.040 0.000 1.144 16 R HN 0.159 8.399 8.270 -0.049 0.000 0.447 17 V N 4.431 124.354 119.914 0.014 0.000 2.409 17 V HA 0.246 4.399 4.120 0.056 0.000 0.291 17 V C -0.932 175.196 176.094 0.058 0.000 1.020 17 V CA -1.632 60.709 62.300 0.068 0.000 0.848 17 V CB 1.822 33.752 31.823 0.178 0.000 0.990 17 V HN 0.267 8.408 8.190 0.001 0.049 0.430 18 E N 8.179 128.406 120.200 0.046 0.000 2.130 18 E HA 0.075 4.524 4.350 0.029 -0.082 0.284 18 E C -0.854 175.770 176.600 0.041 0.000 1.018 18 E CA -1.171 55.250 56.400 0.034 0.000 0.817 18 E CB 0.522 30.234 29.700 0.021 0.000 1.078 18 E HN 0.368 8.755 8.360 0.044 0.000 0.396 19 K N 5.590 126.014 120.400 0.040 0.000 2.382 19 K HA -0.220 4.119 4.320 0.031 0.000 0.286 19 K C -0.567 176.046 176.600 0.022 0.000 1.062 19 K CA 0.405 56.711 56.287 0.032 0.000 1.000 19 K CB -0.252 32.269 32.500 0.034 0.000 0.954 19 K HN 0.352 8.485 8.250 0.041 0.142 0.470 20 D N 6.679 127.090 120.400 0.018 0.000 2.686 20 D HA 0.195 4.841 4.640 0.011 0.000 0.229 20 D C -1.686 174.621 176.300 0.012 0.000 1.391 20 D CA -0.527 53.481 54.000 0.014 0.000 0.948 20 D CB 0.454 41.263 40.800 0.015 0.000 1.513 20 D HN -0.456 7.967 8.370 0.019 -0.041 0.522 21 P HA 0.087 4.509 4.420 0.004 0.000 0.230 21 P C -1.264 176.034 177.300 -0.002 0.000 1.168 21 P CA 0.473 63.575 63.100 0.003 0.000 0.793 21 P CB 0.990 32.690 31.700 -0.000 0.000 0.851 22 E N -3.964 116.233 120.200 -0.006 0.000 2.446 22 E HA 0.123 4.460 4.350 -0.021 0.000 0.267 22 E C 1.188 177.775 176.600 -0.022 0.000 0.955 22 E CA -1.506 54.880 56.400 -0.024 0.000 0.842 22 E CB 2.560 32.233 29.700 -0.046 0.000 1.504 22 E HN -0.621 7.739 8.360 -0.001 0.000 0.438 23 L N 0.555 121.732 121.223 -0.076 0.000 1.976 23 L HA -0.205 4.163 4.340 0.045 0.000 0.209 23 L C 1.216 178.095 176.870 0.015 0.000 1.071 23 L CA 3.020 57.819 54.840 -0.069 0.000 0.746 23 L CB 0.509 42.329 42.059 -0.399 0.000 0.890 23 L HN 0.507 8.666 8.230 -0.119 0.000 0.432 24 G N -6.854 101.901 108.800 -0.076 0.000 2.145 24 G HA2 -0.285 3.683 3.960 0.014 0.000 0.176 24 G HA3 -0.285 3.736 3.960 0.101 0.000 0.176 24 G C -1.416 173.580 174.900 0.159 0.000 1.013 24 G CA -0.347 44.782 45.100 0.048 0.000 0.689 24 G HN -0.060 8.107 8.290 -0.204 0.000 0.506 25 F N -4.087 115.884 119.950 0.036 0.000 2.650 25 F HA 0.692 5.245 4.527 0.042 0.000 0.310 25 F C -2.173 173.661 175.800 0.057 0.000 1.112 25 F CA -2.677 55.348 58.000 0.042 0.000 0.986 25 F CB 2.514 41.534 39.000 0.033 0.000 1.285 25 F HN -0.793 7.261 8.300 -0.410 0.000 0.440 26 S N 1.444 117.293 115.700 0.250 0.000 2.617 26 S HA 0.460 4.968 4.470 0.063 0.000 0.283 26 S C -1.007 173.780 174.600 0.312 0.000 1.189 26 S CA -1.313 56.996 58.200 0.182 0.000 1.036 26 S CB 1.793 65.083 63.200 0.150 0.000 1.014 26 S HN 0.044 8.524 8.310 0.284 0.000 0.522 27 I N -4.311 116.423 120.570 0.274 0.000 2.740 27 I HA 0.967 5.556 4.170 0.363 -0.202 0.303 27 I C -1.005 175.371 176.117 0.431 0.000 1.044 27 I CA -2.356 59.157 61.300 0.355 0.000 1.064 27 I CB 3.726 41.938 38.000 0.353 0.000 1.249 27 I HN 0.102 8.427 8.210 0.190 0.000 0.433 28 S N 2.499 118.482 115.700 0.473 0.000 2.607 28 S HA 0.631 5.339 4.470 0.396 0.000 0.273 28 S C -1.633 173.092 174.600 0.207 0.000 1.148 28 S CA -0.844 57.564 58.200 0.347 0.000 0.833 28 S CB 3.290 66.633 63.200 0.239 0.000 1.130 28 S HN 0.139 8.713 8.310 0.441 0.000 0.470 29 G N 0.372 109.036 108.800 -0.226 0.000 2.418 29 G HA2 -0.285 3.609 3.960 -0.063 0.000 0.206 29 G HA3 -0.285 4.121 3.960 0.220 -0.314 0.206 29 G C -1.838 172.954 174.900 -0.181 0.000 1.202 29 G CA -0.399 44.660 45.100 -0.067 0.000 1.061 29 G HN -0.033 7.957 8.290 -0.499 0.000 0.563 30 G N -2.209 106.638 108.800 0.077 0.000 2.650 30 G HA2 -0.248 3.790 3.960 0.134 0.000 0.686 30 G HA3 -0.248 3.797 3.960 0.142 0.000 0.686 30 G C -0.324 174.610 174.900 0.057 0.000 1.205 30 G CA -0.674 44.488 45.100 0.104 0.000 0.781 30 G HN -0.478 7.812 8.290 0.159 0.095 0.648 31 V N 2.511 122.457 119.914 0.054 0.000 2.415 31 V HA -0.187 3.954 4.120 0.035 0.000 0.267 31 V C 0.773 176.883 176.094 0.027 0.000 1.042 31 V CA 0.291 62.612 62.300 0.034 0.000 1.000 31 V CB -1.889 29.948 31.823 0.024 0.000 1.015 31 V HN 0.689 8.808 8.190 0.056 0.105 0.478 32 G N 7.508 116.319 108.800 0.019 0.000 2.176 32 G HA2 -0.309 3.656 3.960 0.010 0.000 0.253 32 G HA3 -0.309 3.660 3.960 0.016 0.000 0.253 32 G C -0.521 174.389 174.900 0.016 0.000 0.979 32 G CA 0.013 45.122 45.100 0.015 0.000 0.641 32 G HN 0.406 8.706 8.290 0.017 0.000 0.530 33 G N -0.773 108.033 108.800 0.010 0.000 2.624 33 G HA2 0.093 4.077 3.960 0.039 0.000 0.217 33 G HA3 0.093 4.037 3.960 -0.028 0.000 0.217 33 G C 0.308 175.189 174.900 -0.032 0.000 1.506 33 G CA -0.567 44.533 45.100 0.000 0.000 1.072 33 G HN -0.676 7.564 8.290 0.007 0.054 0.568 34 R N -0.524 119.933 120.500 -0.071 0.000 2.313 34 R HA -0.059 4.266 4.340 -0.025 0.000 0.199 34 R C 0.398 176.658 176.300 -0.068 0.000 0.958 34 R CA -0.136 55.932 56.100 -0.053 0.000 1.047 34 R CB -0.011 30.269 30.300 -0.034 0.000 0.955 34 R HN 0.270 8.466 8.270 -0.124 0.000 0.481 35 G N -0.934 107.813 108.800 -0.089 0.000 2.730 35 G HA2 -0.368 3.565 3.960 -0.044 0.000 0.686 35 G HA3 -0.368 3.561 3.960 -0.051 0.000 0.686 35 G C -1.943 172.916 174.900 -0.068 0.000 1.343 35 G CA -0.507 44.556 45.100 -0.063 0.000 0.826 35 G HN -0.298 7.861 8.290 -0.116 0.061 0.582 36 N N 0.293 118.958 118.700 -0.058 0.000 2.400 36 N HA 0.299 5.026 4.740 -0.022 0.000 0.288 36 N C -1.437 174.004 175.510 -0.114 0.000 1.024 36 N CA -1.848 51.159 53.050 -0.072 0.000 0.894 36 N CB 1.671 40.051 38.487 -0.178 0.000 1.173 36 N HN 0.249 8.599 8.380 -0.051 0.000 0.487 37 P HA 0.288 4.569 4.420 -0.232 0.000 0.249 37 P C -1.533 175.430 177.300 -0.562 0.000 1.583 37 P CA 0.304 63.210 63.100 -0.322 0.000 0.988 37 P CB 0.170 31.649 31.700 -0.369 0.000 1.530 38 F N -2.213 117.600 119.950 -0.229 0.000 2.496 38 F HA 0.134 4.573 4.527 -0.147 0.000 0.274 38 F C 0.001 175.662 175.800 -0.232 0.000 0.924 38 F CA 0.680 58.540 58.000 -0.233 0.000 1.147 38 F CB 1.211 40.021 39.000 -0.317 0.000 0.969 38 F HN -0.258 7.868 8.300 -0.121 0.101 0.749 39 R N -1.070 119.349 120.500 -0.135 0.000 2.778 39 R HA 0.486 4.800 4.340 -0.043 0.000 0.277 39 R C -2.375 173.880 176.300 -0.076 0.000 0.977 39 R CA -2.407 53.631 56.100 -0.104 0.000 0.950 39 R CB 1.781 32.003 30.300 -0.129 0.000 1.165 39 R HN -0.428 7.695 8.270 -0.244 0.000 0.474 40 P HA 0.199 4.598 4.420 -0.036 0.000 0.212 40 P C -0.077 177.222 177.300 -0.002 0.000 1.146 40 P CA 1.081 64.167 63.100 -0.023 0.000 0.891 40 P CB 0.577 32.267 31.700 -0.016 0.000 0.773 41 D N -2.824 117.585 120.400 0.014 0.000 2.355 41 D HA -0.049 4.604 4.640 0.020 0.000 0.218 41 D C -0.494 175.837 176.300 0.053 0.000 1.004 41 D CA 0.580 54.597 54.000 0.027 0.000 0.880 41 D CB 0.096 40.912 40.800 0.026 0.000 0.911 41 D HN -0.031 8.348 8.370 0.014 0.000 0.528 42 D N -0.409 120.036 120.400 0.076 0.000 2.329 42 D HA 0.016 4.735 4.640 0.132 0.000 0.232 42 D C -0.938 175.471 176.300 0.183 0.000 1.088 42 D CA -0.403 53.688 54.000 0.153 0.000 0.835 42 D CB 1.104 42.057 40.800 0.255 0.000 1.078 42 D HN -0.467 7.882 8.370 0.052 0.052 0.495 43 D N 4.022 124.524 120.400 0.170 0.000 2.615 43 D HA 0.083 4.816 4.640 0.156 0.000 0.236 43 D C -0.131 176.304 176.300 0.225 0.000 1.233 43 D CA -1.269 52.830 54.000 0.164 0.000 0.829 43 D CB -0.341 40.510 40.800 0.084 0.000 1.024 43 D HN -0.022 8.429 8.370 0.136 0.000 0.490 44 G N 0.160 109.172 108.800 0.353 0.000 2.494 44 G HA2 0.212 4.245 3.960 0.121 0.000 0.270 44 G HA3 0.212 4.176 3.960 0.007 0.000 0.270 44 G C -1.444 173.592 174.900 0.227 0.000 1.423 44 G CA -0.858 44.350 45.100 0.181 0.000 1.055 44 G HN -0.037 8.724 8.290 0.488 -0.178 0.536 45 I N -0.701 119.839 120.570 -0.051 0.000 2.377 45 I HA 0.771 5.381 4.170 0.348 -0.232 0.293 45 I C -1.260 174.712 176.117 -0.242 0.000 0.987 45 I CA -2.740 58.623 61.300 0.106 0.000 1.185 45 I CB -0.062 38.095 38.000 0.263 0.000 1.341 45 I HN 0.194 8.304 8.210 -0.168 0.000 0.455 46 F N 5.377 125.396 119.950 0.115 0.000 2.576 46 F HA 0.399 5.081 4.527 -0.019 -0.166 0.313 46 F C -0.544 175.279 175.800 0.038 0.000 1.078 46 F CA -2.123 55.887 58.000 0.016 0.000 0.921 46 F CB 3.981 42.944 39.000 -0.062 0.000 1.232 46 F HN 0.481 9.117 8.300 0.560 0.000 0.459 47 V N 2.204 122.186 119.914 0.113 0.000 2.162 47 V HA 0.302 4.761 4.120 0.220 -0.207 0.255 47 V C 1.395 177.525 176.094 0.059 0.000 1.304 47 V CA -0.751 61.608 62.300 0.098 0.000 1.198 47 V CB -1.682 30.105 31.823 -0.060 0.000 1.333 47 V HN 0.396 8.739 8.190 0.036 -0.131 0.493 48 T N 6.703 121.340 114.554 0.137 0.000 2.624 48 T HA -0.431 3.948 4.350 0.048 0.000 0.266 48 T C -0.382 174.411 174.700 0.154 0.000 1.050 48 T CA 3.246 65.458 62.100 0.186 0.000 1.163 48 T CB 0.471 69.547 68.868 0.347 0.000 0.861 48 T HN 0.014 8.345 8.240 0.222 0.042 0.443 49 R N -5.689 114.903 120.500 0.154 0.000 2.756 49 R HA 0.115 4.512 4.340 0.095 0.000 0.273 49 R C -2.784 173.599 176.300 0.138 0.000 1.030 49 R CA -1.076 55.100 56.100 0.127 0.000 0.887 49 R CB 1.572 31.951 30.300 0.131 0.000 1.274 49 R HN -0.834 7.545 8.270 0.182 0.000 0.461 50 V N -0.692 119.289 119.914 0.111 0.000 2.876 50 V HA 0.372 4.594 4.120 0.170 0.000 0.312 50 V C -0.519 175.630 176.094 0.091 0.000 1.085 50 V CA -1.641 60.732 62.300 0.122 0.000 0.945 50 V CB 3.060 34.941 31.823 0.098 0.000 1.017 50 V HN 0.254 8.499 8.190 0.091 0.000 0.428 51 Q N 3.668 123.521 119.800 0.088 0.000 2.385 51 Q HA 0.327 4.701 4.340 0.057 0.000 0.195 51 Q C -1.399 174.632 176.000 0.052 0.000 0.977 51 Q CA 0.711 56.551 55.803 0.062 0.000 0.856 51 Q CB -0.394 28.375 28.738 0.051 0.000 0.986 51 Q HN 0.213 8.547 8.270 0.106 0.000 0.558 52 P HA 0.081 4.522 4.420 0.036 0.000 0.282 52 P C -1.348 175.980 177.300 0.046 0.000 1.274 52 P CA -0.349 62.778 63.100 0.044 0.000 0.770 52 P CB -0.020 31.705 31.700 0.042 0.000 0.867 53 E N 4.952 125.173 120.200 0.035 0.000 2.222 53 E HA -0.122 4.248 4.350 0.033 0.000 0.312 53 E C -1.089 175.526 176.600 0.026 0.000 1.263 53 E CA -0.164 56.254 56.400 0.030 0.000 1.356 53 E CB -2.157 27.557 29.700 0.024 0.000 1.180 53 E HN 0.483 8.861 8.360 0.031 0.000 0.494 54 G N 2.280 111.099 108.800 0.031 0.000 3.791 54 G HA2 0.066 4.037 3.960 0.020 0.000 0.176 54 G HA3 0.066 4.041 3.960 0.025 0.000 0.176 54 G C -0.635 174.284 174.900 0.032 0.000 1.298 54 G CA 0.847 45.963 45.100 0.026 0.000 0.928 54 G HN 0.249 8.502 8.290 0.041 0.062 0.546 55 P HA -0.147 4.301 4.420 0.046 0.000 0.205 55 P C -0.391 176.947 177.300 0.065 0.000 1.193 55 P CA 1.236 64.372 63.100 0.060 0.000 0.929 55 P CB 0.465 32.215 31.700 0.082 0.000 0.772 56 A N -2.367 120.515 122.820 0.103 0.000 3.106 56 A HA 0.254 4.578 4.320 0.006 0.000 0.306 56 A C -0.895 176.704 177.584 0.025 0.000 1.192 56 A CA -0.386 51.688 52.037 0.061 0.000 0.994 56 A CB -0.481 18.606 19.000 0.145 0.000 1.107 56 A HN 0.170 8.403 8.150 0.137 0.000 0.585 57 S N 0.770 116.482 115.700 0.021 0.000 2.738 57 S HA -0.021 4.458 4.470 0.015 0.000 0.216 57 S C 1.187 175.782 174.600 -0.009 0.000 0.968 57 S CA 1.375 59.582 58.200 0.013 0.000 0.879 57 S CB 1.265 64.481 63.200 0.025 0.000 0.837 57 S HN -0.350 7.907 8.310 0.023 0.067 0.622 58 K N 0.790 121.187 120.400 -0.006 0.000 2.442 58 K HA -0.121 4.191 4.320 -0.013 0.000 0.198 58 K C 1.024 177.607 176.600 -0.028 0.000 1.042 58 K CA 2.102 58.381 56.287 -0.014 0.000 0.958 58 K CB -0.489 32.007 32.500 -0.008 0.000 0.766 58 K HN 0.136 8.387 8.250 0.002 0.000 0.474 59 L N -1.827 119.372 121.223 -0.040 0.000 2.185 59 L HA -0.046 4.263 4.340 -0.052 0.000 0.198 59 L C -0.050 176.767 176.870 -0.089 0.000 1.079 59 L CA 0.653 55.456 54.840 -0.061 0.000 0.780 59 L CB 0.315 42.335 42.059 -0.065 0.000 0.955 59 L HN -0.585 7.566 8.230 -0.034 0.059 0.462 60 L N -2.996 118.155 121.223 -0.121 0.000 2.357 60 L HA 0.024 4.271 4.340 -0.156 0.000 0.273 60 L C -1.440 175.364 176.870 -0.111 0.000 1.080 60 L CA -0.789 53.954 54.840 -0.161 0.000 0.803 60 L CB 0.808 42.692 42.059 -0.291 0.000 1.174 60 L HN -0.775 7.388 8.230 -0.113 0.000 0.443 61 Q N -1.605 118.132 119.800 -0.105 0.000 2.342 61 Q HA 0.490 4.798 4.340 -0.054 0.000 0.267 61 Q C -2.353 173.597 176.000 -0.083 0.000 1.038 61 Q CA -3.846 51.914 55.803 -0.072 0.000 0.832 61 Q CB -0.323 28.381 28.738 -0.056 0.000 1.323 61 Q HN -0.043 8.154 8.270 -0.123 0.000 0.448 62 P HA -0.142 4.480 4.420 -0.083 -0.252 0.264 62 P C 0.480 177.667 177.300 -0.188 0.000 1.193 62 P CA -0.233 62.813 63.100 -0.089 0.000 0.763 62 P CB 0.032 31.718 31.700 -0.024 0.000 0.810 63 G N 4.671 113.268 108.800 -0.338 0.000 2.132 63 G HA2 -0.467 2.961 3.960 -0.887 0.000 0.228 63 G HA3 -0.467 3.178 3.960 -0.525 0.000 0.228 63 G C -0.724 174.117 174.900 -0.098 0.000 1.000 63 G CA -0.091 44.715 45.100 -0.490 0.000 0.693 63 G HN 0.150 8.153 8.290 -0.288 0.114 0.515 64 D N -1.781 118.580 120.400 -0.066 0.000 2.425 64 D HA -0.009 4.609 4.640 -0.037 0.000 0.274 64 D C -1.588 174.630 176.300 -0.137 0.000 1.242 64 D CA -0.964 52.997 54.000 -0.065 0.000 1.060 64 D CB 1.424 42.150 40.800 -0.123 0.000 1.112 64 D HN -0.826 7.480 8.370 -0.107 0.000 0.561 65 K N -1.627 118.620 120.400 -0.256 0.000 2.535 65 K HA 0.678 4.809 4.320 -0.735 -0.252 0.250 65 K C -1.461 174.961 176.600 -0.298 0.000 0.948 65 K CA -1.210 54.794 56.287 -0.471 0.000 0.796 65 K CB 3.410 35.614 32.500 -0.494 0.000 1.216 65 K HN -0.048 8.090 8.250 -0.186 0.000 0.432 66 I N 6.790 127.196 120.570 -0.273 0.000 2.312 66 I HA 0.122 4.327 4.170 -0.232 -0.174 0.291 66 I C -0.441 175.594 176.117 -0.137 0.000 1.031 66 I CA 0.520 61.687 61.300 -0.221 0.000 1.293 66 I CB -0.045 37.797 38.000 -0.264 0.000 1.403 66 I HN -0.010 8.013 8.210 -0.312 0.000 0.484 67 I N 6.743 127.238 120.570 -0.125 0.000 3.339 67 I HA 0.049 4.219 4.170 0.000 0.000 0.285 67 I C -0.213 175.905 176.117 0.001 0.000 1.201 67 I CA 0.733 62.008 61.300 -0.042 0.000 1.434 67 I CB 1.272 39.240 38.000 -0.053 0.000 1.152 67 I HN 0.396 8.513 8.210 -0.155 0.000 0.443 68 Q N -2.066 117.687 119.800 -0.079 0.000 2.340 68 Q HA 0.294 4.796 4.340 0.094 -0.105 0.276 68 Q C -2.863 173.049 176.000 -0.148 0.000 1.048 68 Q CA -0.920 54.866 55.803 -0.029 0.000 0.832 68 Q CB 4.642 33.377 28.738 -0.005 0.000 1.373 68 Q HN -0.831 7.351 8.270 -0.146 0.000 0.409 69 A N 3.000 125.795 122.820 -0.041 0.000 2.429 69 A HA 0.678 5.075 4.320 -0.202 -0.199 0.289 69 A C -1.270 176.316 177.584 0.003 0.000 1.043 69 A CA -0.732 51.242 52.037 -0.104 0.000 0.722 69 A CB 2.878 21.752 19.000 -0.211 0.000 1.243 69 A HN 0.929 9.063 8.150 0.160 0.113 0.415 70 N N 3.202 121.767 118.700 -0.226 0.000 2.708 70 N HA -0.503 4.099 4.740 -0.229 0.000 0.251 70 N C 0.098 175.611 175.510 0.006 0.000 1.017 70 N CA 1.188 54.092 53.050 -0.244 0.000 0.742 70 N CB -1.929 36.151 38.487 -0.678 0.000 0.943 70 N HN 0.488 8.710 8.380 -0.263 0.000 0.539 71 G N -6.335 102.507 108.800 0.069 0.000 2.253 71 G HA2 -0.497 3.523 3.960 0.100 0.000 0.251 71 G HA3 -0.497 3.540 3.960 0.129 0.000 0.251 71 G C -1.014 174.073 174.900 0.313 0.000 0.998 71 G CA 0.237 45.425 45.100 0.146 0.000 0.621 71 G HN -0.121 8.280 8.290 0.026 -0.096 0.524 72 Y N 3.059 123.462 120.300 0.171 0.000 2.335 72 Y HA 0.174 4.818 4.550 0.157 0.000 0.339 72 Y C -1.029 175.056 175.900 0.308 0.000 0.987 72 Y CA -2.348 55.890 58.100 0.230 0.000 1.140 72 Y CB 0.810 39.450 38.460 0.300 0.000 1.173 72 Y HN 0.057 8.378 8.280 0.424 0.213 0.486 73 S N 5.236 121.037 115.700 0.169 0.000 2.585 73 S HA -0.018 4.695 4.470 0.228 -0.106 0.273 73 S C -0.709 174.086 174.600 0.323 0.000 1.339 73 S CA 0.676 58.991 58.200 0.192 0.000 1.028 73 S CB 0.748 63.974 63.200 0.043 0.000 0.906 73 S HN 0.505 8.807 8.310 -0.013 0.000 0.528 74 F N 1.683 121.633 119.950 -0.001 0.000 2.668 74 F HA 0.190 4.728 4.527 0.018 0.000 0.301 74 F C -0.652 175.138 175.800 -0.016 0.000 1.106 74 F CA -1.088 56.917 58.000 0.008 0.000 1.289 74 F CB 0.825 39.843 39.000 0.030 0.000 1.006 74 F HN -0.073 8.332 8.300 0.358 0.110 0.535 75 I N -0.644 119.984 120.570 0.097 0.000 2.353 75 I HA 0.026 4.225 4.170 0.049 0.000 0.293 75 I C 0.087 176.205 176.117 0.002 0.000 0.992 75 I CA -1.339 59.984 61.300 0.040 0.000 1.268 75 I CB -0.131 37.882 38.000 0.023 0.000 1.387 75 I HN -0.377 7.821 8.210 0.089 0.066 0.478 76 N N 2.190 120.895 118.700 0.007 0.000 2.699 76 N HA -0.426 4.320 4.740 0.009 0.000 0.257 76 N C -1.508 173.985 175.510 -0.028 0.000 1.077 76 N CA 1.012 54.059 53.050 -0.005 0.000 0.702 76 N CB -1.686 36.794 38.487 -0.011 0.000 0.886 76 N HN 0.443 8.837 8.380 0.024 0.000 0.549 77 I N -8.117 112.437 120.570 -0.028 0.000 3.095 77 I HA 0.378 4.512 4.170 -0.060 0.000 0.310 77 I C -1.774 174.328 176.117 -0.024 0.000 1.196 77 I CA -2.582 58.682 61.300 -0.060 0.000 0.985 77 I CB 4.188 42.100 38.000 -0.146 0.000 1.250 77 I HN -0.519 7.690 8.210 -0.002 0.000 0.446 78 E N 1.588 121.770 120.200 -0.029 0.000 2.343 78 E HA 0.218 4.745 4.350 0.041 -0.153 0.269 78 E C 0.967 177.597 176.600 0.049 0.000 1.047 78 E CA -0.738 55.672 56.400 0.017 0.000 0.874 78 E CB 1.057 30.761 29.700 0.005 0.000 1.033 78 E HN 0.264 8.591 8.360 -0.054 0.000 0.409 79 H N 5.737 124.798 119.070 -0.014 0.000 2.289 79 H HA -0.363 4.202 4.556 0.015 0.000 0.296 79 H C 1.810 177.127 175.328 -0.019 0.000 1.091 79 H CA 3.524 59.574 56.048 0.004 0.000 1.274 79 H CB 0.426 30.208 29.762 0.034 0.000 1.364 79 H HN 0.508 8.903 8.280 0.191 0.000 0.490 80 G N -4.165 104.631 108.800 -0.006 0.000 2.485 80 G HA2 -0.420 3.462 3.960 -0.131 0.000 0.221 80 G HA3 -0.420 3.516 3.960 -0.040 0.000 0.221 80 G C 1.041 175.876 174.900 -0.109 0.000 1.115 80 G CA 1.662 46.714 45.100 -0.080 0.000 0.751 80 G HN 0.463 8.801 8.290 0.081 0.000 0.567 81 Q N 1.268 121.005 119.800 -0.106 0.000 2.123 81 Q HA -0.160 4.111 4.340 -0.114 0.000 0.199 81 Q C 2.081 177.936 176.000 -0.241 0.000 0.966 81 Q CA 3.021 58.737 55.803 -0.144 0.000 0.845 81 Q CB -0.194 28.462 28.738 -0.137 0.000 0.907 81 Q HN -0.274 7.797 8.270 -0.071 0.156 0.439 82 A N -0.285 122.363 122.820 -0.287 0.000 1.929 82 A HA -0.249 3.570 4.320 -0.834 0.000 0.216 82 A C 2.065 179.599 177.584 -0.084 0.000 1.176 82 A CA 3.042 54.859 52.037 -0.368 0.000 0.628 82 A CB -0.654 18.237 19.000 -0.182 0.000 0.816 82 A HN -0.460 7.475 8.150 -0.206 0.092 0.444 83 V N -1.809 118.016 119.914 -0.149 0.000 2.379 83 V HA -0.444 3.639 4.120 -0.061 0.000 0.245 83 V C 2.171 178.193 176.094 -0.120 0.000 1.044 83 V CA 3.528 65.752 62.300 -0.128 0.000 1.036 83 V CB -1.038 30.659 31.823 -0.210 0.000 0.664 83 V HN 0.004 8.064 8.190 -0.217 0.000 0.453 84 S N 0.552 116.167 115.700 -0.141 0.000 2.382 84 S HA -0.300 4.091 4.470 -0.132 0.000 0.228 84 S C 2.290 176.755 174.600 -0.225 0.000 1.027 84 S CA 4.121 62.231 58.200 -0.150 0.000 0.991 84 S CB -0.317 62.808 63.200 -0.126 0.000 0.823 84 S HN -0.565 7.656 8.310 -0.147 0.000 0.469 85 L N 0.821 121.890 121.223 -0.256 0.000 2.027 85 L HA -0.340 3.657 4.340 -0.570 0.000 0.206 85 L C 1.587 177.919 176.870 -0.896 0.000 1.074 85 L CA 3.142 57.680 54.840 -0.503 0.000 0.745 85 L CB -0.161 41.775 42.059 -0.205 0.000 0.898 85 L HN -0.609 7.492 8.230 -0.194 0.013 0.433 86 L N -2.058 119.007 121.223 -0.264 0.000 2.093 86 L HA -0.463 4.036 4.340 0.265 0.000 0.208 86 L C 1.996 178.828 176.870 -0.063 0.000 1.085 86 L CA 3.186 58.027 54.840 0.001 0.000 0.755 86 L CB -0.423 41.744 42.059 0.180 0.000 0.904 86 L HN -0.605 7.596 8.230 -0.048 0.000 0.435 87 K N -2.353 117.968 120.400 -0.131 0.000 2.103 87 K HA -0.277 4.008 4.320 -0.058 0.000 0.204 87 K C 2.730 179.273 176.600 -0.094 0.000 1.052 87 K CA 3.064 59.295 56.287 -0.094 0.000 0.945 87 K CB -0.112 32.331 32.500 -0.096 0.000 0.722 87 K HN -0.316 7.844 8.250 -0.150 0.000 0.443 88 T N -0.784 113.659 114.554 -0.184 0.000 2.951 88 T HA -0.213 4.090 4.350 -0.078 0.000 0.268 88 T C 0.766 175.441 174.700 -0.041 0.000 1.073 88 T CA 1.903 63.920 62.100 -0.138 0.000 1.134 88 T CB 0.173 68.927 68.868 -0.191 0.000 0.884 88 T HN -0.610 7.467 8.240 -0.272 0.000 0.479 89 F N 0.078 120.034 119.950 0.010 0.000 2.696 89 F HA -0.238 4.290 4.527 0.001 0.000 0.319 89 F C 0.785 176.586 175.800 0.002 0.000 1.218 89 F CA 0.359 58.365 58.000 0.010 0.000 1.369 89 F CB -0.175 38.844 39.000 0.030 0.000 1.111 89 F HN -0.756 7.323 8.300 -0.328 0.023 0.615 90 Q N -0.384 119.554 119.800 0.230 0.000 2.860 90 Q HA -0.095 4.299 4.340 0.089 0.000 0.207 90 Q C -0.324 175.724 176.000 0.081 0.000 1.139 90 Q CA 0.094 55.960 55.803 0.105 0.000 0.661 90 Q CB 1.068 29.842 28.738 0.059 0.000 4.670 90 Q HN 0.152 8.568 8.270 0.245 0.000 0.380 91 N N -1.190 117.535 118.700 0.042 0.000 2.124 91 N HA -0.106 4.658 4.740 0.040 0.000 0.189 91 N C 0.544 176.070 175.510 0.027 0.000 1.050 91 N CA 1.895 54.965 53.050 0.033 0.000 0.848 91 N CB 0.076 38.574 38.487 0.018 0.000 1.027 91 N HN 0.184 8.582 8.380 0.030 0.000 0.435 92 T N -1.099 113.457 114.554 0.002 0.000 2.794 92 T HA 0.002 4.456 4.350 0.001 -0.103 0.296 92 T C -0.594 174.073 174.700 -0.055 0.000 0.949 92 T CA -0.291 61.800 62.100 -0.016 0.000 1.101 92 T CB 0.729 69.581 68.868 -0.027 0.000 0.905 92 T HN -0.305 7.933 8.240 -0.002 0.000 0.516 93 V N 5.987 125.870 119.914 -0.051 0.000 2.334 93 V HA 0.137 4.097 4.120 -0.266 0.000 0.281 93 V C -0.705 175.306 176.094 -0.140 0.000 1.016 93 V CA -1.438 60.780 62.300 -0.136 0.000 0.832 93 V CB 0.799 32.611 31.823 -0.019 0.000 0.999 93 V HN 0.609 8.746 8.190 -0.008 0.048 0.439 94 E N 8.746 128.824 120.200 -0.203 0.000 2.105 94 E HA 0.291 4.737 4.350 -0.120 -0.167 0.285 94 E C -0.923 175.570 176.600 -0.179 0.000 1.055 94 E CA -0.277 56.029 56.400 -0.158 0.000 0.843 94 E CB -0.039 29.578 29.700 -0.138 0.000 1.067 94 E HN -0.073 8.260 8.360 -0.273 -0.137 0.398 95 L N 3.905 125.034 121.223 -0.157 0.000 2.333 95 L HA 0.849 5.225 4.340 -0.214 -0.165 0.269 95 L C -1.028 175.747 176.870 -0.159 0.000 1.010 95 L CA -1.427 53.301 54.840 -0.186 0.000 0.818 95 L CB 3.520 45.455 42.059 -0.207 0.000 1.306 95 L HN 0.709 8.859 8.230 -0.134 0.000 0.430 96 I N 0.365 120.836 120.570 -0.166 0.000 2.362 96 I HA 0.372 4.475 4.170 -0.111 0.000 0.289 96 I C -0.804 175.227 176.117 -0.143 0.000 0.994 96 I CA -2.057 59.167 61.300 -0.128 0.000 1.158 96 I CB 0.018 37.962 38.000 -0.094 0.000 1.315 96 I HN 0.463 8.552 8.210 -0.202 0.000 0.451 97 I N 2.577 123.071 120.570 -0.127 0.000 2.892 97 I HA 1.117 5.427 4.170 -0.150 -0.229 0.306 97 I C -1.877 174.181 176.117 -0.097 0.000 1.078 97 I CA -2.754 58.467 61.300 -0.132 0.000 1.032 97 I CB 4.278 42.190 38.000 -0.148 0.000 1.229 97 I HN 0.714 8.858 8.210 -0.110 0.000 0.435 98 V N -1.252 118.606 119.914 -0.094 0.000 3.049 98 V HA 0.582 4.834 4.120 -0.055 -0.165 0.309 98 V C -0.720 175.343 176.094 -0.052 0.000 1.148 98 V CA -2.200 60.061 62.300 -0.064 0.000 0.990 98 V CB 4.091 35.881 31.823 -0.055 0.000 1.039 98 V HN -0.357 7.765 8.190 -0.115 0.000 0.430 99 R N 2.609 123.090 120.500 -0.032 0.000 2.310 99 R HA 0.277 4.608 4.340 -0.015 0.000 0.324 99 R C -0.823 175.476 176.300 -0.001 0.000 0.955 99 R CA -2.664 53.426 56.100 -0.016 0.000 0.830 99 R CB 0.499 30.789 30.300 -0.016 0.000 1.154 99 R HN -0.164 8.088 8.270 -0.029 0.000 0.458 100 E N 4.661 124.869 120.200 0.014 0.000 2.392 100 E HA -0.046 4.313 4.350 0.016 0.000 0.264 100 E C -1.059 175.553 176.600 0.021 0.000 1.024 100 E CA 0.388 56.802 56.400 0.023 0.000 0.903 100 E CB 0.452 30.178 29.700 0.045 0.000 0.963 100 E HN 0.273 8.646 8.360 0.022 0.000 0.432 101 V N 3.447 123.372 119.914 0.019 0.000 2.555 101 V HA 0.168 4.299 4.120 0.020 0.000 0.283 101 V C -1.314 174.792 176.094 0.020 0.000 1.020 101 V CA 0.280 62.592 62.300 0.019 0.000 0.883 101 V CB 0.017 31.850 31.823 0.016 0.000 1.030 101 V HN 0.283 8.484 8.190 0.018 0.000 0.448 102 S N 5.550 121.262 115.700 0.021 0.000 2.625 102 S HA 0.340 4.823 4.470 0.020 0.000 0.271 102 S C -1.052 173.558 174.600 0.018 0.000 1.161 102 S CA -0.505 57.707 58.200 0.020 0.000 0.820 102 S CB 2.216 65.428 63.200 0.021 0.000 1.137 102 S HN 0.023 8.346 8.310 0.022 0.000 0.470 103 S N 0.000 115.709 115.700 0.015 0.000 2.498 103 S HA 0.000 4.477 4.470 0.012 0.000 0.327 103 S CA 0.000 58.207 58.200 0.012 0.000 1.107 103 S CB 0.000 63.205 63.200 0.008 0.000 0.593 103 S HN 0.000 8.319 8.310 0.015 0.000 0.517