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 2ysr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGYRA TKLWNEVTTS FRAGMPLRKH RQHFKKYGNC FTAGEAVDWL DATA SEQUENCE YDLLRNNSNF GPEVTRQQTI QLLRKFLKNH VIEDIKGRWG SENVDDNNQL DATA SEQUENCE FRFPA 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 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 S N 0.489 116.185 115.700 -0.007 0.000 2.668 2 S HA 0.154 4.617 4.470 -0.011 0.000 0.277 2 S C -0.799 173.793 174.600 -0.012 0.000 1.170 2 S CA -0.414 57.780 58.200 -0.010 0.000 0.994 2 S CB 1.775 64.970 63.200 -0.007 0.000 1.051 2 S HN -0.061 8.245 8.310 -0.006 0.000 0.484 3 S N 4.005 119.694 115.700 -0.018 0.000 2.429 3 S HA 0.180 4.637 4.470 -0.021 0.000 0.302 3 S C -0.165 174.419 174.600 -0.027 0.000 1.115 3 S CA 0.193 58.378 58.200 -0.025 0.000 1.095 3 S CB 0.158 63.336 63.200 -0.037 0.000 0.987 3 S HN 0.392 8.691 8.310 -0.019 0.000 0.474 4 G N 4.210 112.997 108.800 -0.022 0.000 4.775 4 G HA2 0.039 3.984 3.960 -0.024 0.000 0.222 4 G HA3 0.039 3.992 3.960 -0.011 0.000 0.222 4 G C -1.242 173.655 174.900 -0.006 0.000 0.974 4 G CA 0.467 45.557 45.100 -0.017 0.000 0.614 4 G HN 0.208 8.487 8.290 -0.017 0.000 0.427 5 S N 0.830 116.525 115.700 -0.009 0.000 2.580 5 S HA 0.029 4.515 4.470 0.027 0.000 0.274 5 S C 0.189 174.818 174.600 0.048 0.000 1.329 5 S CA -0.088 58.126 58.200 0.024 0.000 1.036 5 S CB 0.943 64.166 63.200 0.038 0.000 0.919 5 S HN 0.052 8.343 8.310 -0.032 0.000 0.515 6 S N 4.342 120.080 115.700 0.063 0.000 2.456 6 S HA 0.095 4.607 4.470 0.070 0.000 0.316 6 S C -0.580 174.073 174.600 0.089 0.000 1.089 6 S CA -0.177 58.062 58.200 0.065 0.000 1.101 6 S CB 1.305 64.522 63.200 0.029 0.000 0.995 6 S HN 0.235 8.578 8.310 0.055 0.000 0.468 7 G N 7.477 116.349 108.800 0.120 0.000 2.323 7 G HA2 -0.373 3.630 3.960 0.073 0.000 0.292 7 G HA3 -0.373 3.600 3.960 0.022 0.000 0.292 7 G C 0.501 175.443 174.900 0.071 0.000 1.040 7 G CA 0.404 45.550 45.100 0.077 0.000 0.942 7 G HN 0.685 9.055 8.290 0.133 0.000 0.506 8 Y N 0.035 120.338 120.300 0.006 0.000 2.139 8 Y HA -0.520 4.041 4.550 0.019 0.000 0.282 8 Y C 1.051 176.966 175.900 0.024 0.000 1.179 8 Y CA 1.205 59.315 58.100 0.016 0.000 1.161 8 Y CB -0.848 37.620 38.460 0.013 0.000 0.970 8 Y HN 0.026 8.637 8.280 0.552 0.000 0.511 9 R N 0.639 120.520 120.500 -1.030 0.000 2.097 9 R HA -0.421 3.464 4.340 -0.758 0.000 0.236 9 R C 2.174 178.309 176.300 -0.275 0.000 1.135 9 R CA 3.749 59.397 56.100 -0.753 0.000 0.934 9 R CB -0.805 29.079 30.300 -0.693 0.000 0.846 9 R HN 0.411 7.860 8.270 -1.353 0.009 0.431 10 A N -2.789 119.924 122.820 -0.179 0.000 1.902 10 A HA -0.212 4.077 4.320 -0.051 0.000 0.217 10 A C 1.868 179.462 177.584 0.018 0.000 1.181 10 A CA 3.142 55.142 52.037 -0.062 0.000 0.623 10 A CB -0.707 18.259 19.000 -0.056 0.000 0.818 10 A HN 0.201 8.227 8.150 -0.206 0.000 0.443 11 T N 0.553 115.114 114.554 0.011 0.000 2.720 11 T HA -0.437 3.966 4.350 0.087 0.000 0.268 11 T C 2.250 177.027 174.700 0.128 0.000 1.037 11 T CA 4.326 66.472 62.100 0.077 0.000 1.144 11 T CB -0.610 68.299 68.868 0.068 0.000 0.864 11 T HN 0.166 8.391 8.240 -0.025 0.000 0.444 12 K N 1.624 122.065 120.400 0.069 0.000 2.001 12 K HA -0.365 4.009 4.320 0.089 0.000 0.214 12 K C 2.106 178.761 176.600 0.092 0.000 1.050 12 K CA 3.427 59.757 56.287 0.072 0.000 0.934 12 K CB -0.216 32.301 32.500 0.029 0.000 0.718 12 K HN 0.014 8.164 8.250 0.014 0.108 0.443 13 L N -0.464 120.814 121.223 0.090 0.000 1.963 13 L HA -0.423 3.982 4.340 0.110 0.000 0.220 13 L C 1.138 178.116 176.870 0.180 0.000 1.076 13 L CA 3.576 58.497 54.840 0.135 0.000 0.772 13 L CB -0.482 41.664 42.059 0.145 0.000 0.892 13 L HN -0.626 7.632 8.230 0.047 0.000 0.435 14 W N -1.906 119.416 121.300 0.037 0.000 2.302 14 W HA -0.632 4.047 4.660 0.032 0.000 0.320 14 W C 1.560 178.060 176.519 -0.032 0.000 1.241 14 W CA 3.264 60.611 57.345 0.003 0.000 1.264 14 W CB -0.458 28.984 29.460 -0.029 0.000 1.154 14 W HN -0.446 7.942 8.180 0.347 0.000 0.483 15 N N 0.281 119.051 118.700 0.117 0.000 2.069 15 N HA -0.393 4.312 4.740 -0.060 0.000 0.191 15 N C 2.521 177.990 175.510 -0.068 0.000 1.031 15 N CA 3.709 56.762 53.050 0.005 0.000 0.852 15 N CB -0.310 38.233 38.487 0.095 0.000 1.018 15 N HN -0.164 8.380 8.380 0.274 0.000 0.423 16 E N 0.183 120.375 120.200 -0.014 0.000 2.033 16 E HA -0.349 4.000 4.350 -0.001 0.000 0.199 16 E C 2.493 179.059 176.600 -0.056 0.000 1.011 16 E CA 3.260 59.653 56.400 -0.012 0.000 0.815 16 E CB -0.085 29.629 29.700 0.023 0.000 0.755 16 E HN 0.092 8.407 8.360 0.033 0.064 0.451 17 V N -0.832 119.024 119.914 -0.097 0.000 2.233 17 V HA -0.437 3.618 4.120 -0.107 0.000 0.247 17 V C 2.372 178.362 176.094 -0.173 0.000 1.050 17 V CA 4.302 66.517 62.300 -0.141 0.000 1.010 17 V CB -0.063 31.665 31.823 -0.159 0.000 0.637 17 V HN 0.420 8.571 8.190 -0.064 0.000 0.444 18 T N -1.455 112.834 114.554 -0.441 0.000 2.737 18 T HA -0.417 3.625 4.350 -0.513 0.000 0.269 18 T C 2.212 176.848 174.700 -0.107 0.000 1.040 18 T CA 4.300 66.106 62.100 -0.490 0.000 1.142 18 T CB -0.971 67.388 68.868 -0.849 0.000 0.861 18 T HN 0.431 8.304 8.240 -0.613 0.000 0.456 19 T N 3.514 118.020 114.554 -0.080 0.000 2.746 19 T HA -0.266 4.099 4.350 0.024 0.000 0.267 19 T C 2.080 176.822 174.700 0.070 0.000 1.039 19 T CA 4.422 66.527 62.100 0.009 0.000 1.142 19 T CB -0.685 68.185 68.868 0.003 0.000 0.866 19 T HN 0.293 8.256 8.240 -0.136 0.196 0.444 20 S N 3.136 118.885 115.700 0.080 0.000 2.371 20 S HA -0.225 4.329 4.470 0.140 0.000 0.224 20 S C 1.737 176.541 174.600 0.340 0.000 1.029 20 S CA 2.967 61.262 58.200 0.158 0.000 0.978 20 S CB -0.531 62.727 63.200 0.096 0.000 0.833 20 S HN -0.256 7.985 8.310 0.028 0.086 0.466 21 F N 3.742 123.774 119.950 0.135 0.000 2.051 21 F HA -0.281 4.601 4.527 0.591 0.000 0.296 21 F C 2.099 178.072 175.800 0.287 0.000 1.122 21 F CA 2.873 61.045 58.000 0.287 0.000 1.201 21 F CB 0.127 39.200 39.000 0.121 0.000 0.978 21 F HN 0.341 8.802 8.300 0.267 0.000 0.472 22 R N -0.974 119.829 120.500 0.505 0.000 2.133 22 R HA -0.506 4.041 4.340 0.345 0.000 0.245 22 R C 0.938 177.180 176.300 -0.097 0.000 1.137 22 R CA 3.050 59.285 56.100 0.226 0.000 0.947 22 R CB 0.023 30.442 30.300 0.198 0.000 0.865 22 R HN 0.115 8.586 8.270 0.510 0.105 0.437 23 A N -2.810 119.990 122.820 -0.034 0.000 1.835 23 A HA -0.098 4.119 4.320 -0.172 0.000 0.213 23 A C 0.223 177.685 177.584 -0.203 0.000 1.210 23 A CA 1.065 53.033 52.037 -0.115 0.000 0.605 23 A CB 0.917 19.887 19.000 -0.050 0.000 0.860 23 A HN -0.760 7.430 8.150 0.062 -0.003 0.447 24 G N -0.035 108.694 108.800 -0.118 0.000 2.669 24 G HA2 -0.420 3.317 3.960 -0.372 0.000 0.365 24 G HA3 -0.420 3.067 3.960 -0.787 0.000 0.365 24 G C 0.023 174.561 174.900 -0.603 0.000 1.119 24 G CA 1.340 46.150 45.100 -0.483 0.000 0.908 24 G HN 0.111 8.353 8.290 0.070 0.090 0.615 25 M N 1.447 120.588 119.600 -0.765 0.000 2.578 25 M HA 0.386 4.614 4.480 -0.420 0.000 0.321 25 M C -1.047 175.024 176.300 -0.381 0.000 1.182 25 M CA -3.374 51.606 55.300 -0.533 0.000 0.965 25 M CB 0.334 32.587 32.600 -0.578 0.000 1.694 25 M HN -0.018 7.670 8.290 -1.004 0.000 0.461 26 P HA -0.022 4.296 4.420 -0.170 0.000 0.214 26 P C -1.085 176.135 177.300 -0.133 0.000 1.162 26 P CA 0.934 63.929 63.100 -0.175 0.000 0.874 26 P CB 0.418 32.039 31.700 -0.132 0.000 0.784 27 L N -3.467 117.673 121.223 -0.138 0.000 2.622 27 L HA 0.210 4.537 4.340 -0.021 0.000 0.258 27 L C -1.570 175.217 176.870 -0.138 0.000 0.996 27 L CA -0.729 54.063 54.840 -0.080 0.000 0.858 27 L CB 2.211 44.246 42.059 -0.040 0.000 1.449 27 L HN -0.643 7.486 8.230 -0.168 0.000 0.411 28 R N -0.070 120.339 120.500 -0.152 0.000 2.686 28 R HA 0.238 4.430 4.340 -0.248 0.000 0.286 28 R C -1.505 174.405 176.300 -0.649 0.000 0.969 28 R CA -1.043 54.855 56.100 -0.338 0.000 0.898 28 R CB 2.500 32.673 30.300 -0.213 0.000 1.183 28 R HN 0.246 8.489 8.270 -0.046 0.000 0.456 29 K N 3.796 123.913 120.400 -0.473 0.000 2.273 29 K HA -0.002 4.135 4.320 -0.304 0.000 0.287 29 K C -0.938 175.458 176.600 -0.341 0.000 1.089 29 K CA -0.121 55.956 56.287 -0.349 0.000 0.909 29 K CB -0.066 32.336 32.500 -0.163 0.000 1.123 29 K HN 0.241 8.302 8.250 -0.316 0.000 0.473 30 H N 3.211 122.323 119.070 0.071 0.000 2.621 30 H HA 0.255 4.864 4.556 0.089 0.000 0.360 30 H C 0.172 175.555 175.328 0.091 0.000 1.163 30 H CA -0.979 55.133 56.048 0.107 0.000 1.194 30 H CB 1.965 31.838 29.762 0.186 0.000 1.649 30 H HN -0.136 8.013 8.280 -0.218 0.000 0.532 31 R N 1.218 121.855 120.500 0.229 0.000 2.484 31 R HA -0.080 4.299 4.340 0.064 0.000 0.293 31 R C -0.736 175.695 176.300 0.217 0.000 1.023 31 R CA 0.795 56.986 56.100 0.152 0.000 1.037 31 R CB 0.211 30.602 30.300 0.151 0.000 0.951 31 R HN 0.230 8.651 8.270 0.251 0.000 0.418 32 Q N 3.252 123.105 119.800 0.087 0.000 2.331 32 Q HA 0.223 4.793 4.340 0.383 0.000 0.249 32 Q C -1.496 174.494 176.000 -0.017 0.000 0.913 32 Q CA -0.567 55.293 55.803 0.095 0.000 0.874 32 Q CB 2.177 30.710 28.738 -0.342 0.000 1.384 32 Q HN 0.016 8.271 8.270 -0.025 0.000 0.427 33 H N 3.096 122.197 119.070 0.051 0.000 2.384 33 H HA 0.060 4.555 4.556 -0.101 0.000 0.300 33 H C 0.381 175.601 175.328 -0.180 0.000 1.057 33 H CA 2.129 58.120 56.048 -0.095 0.000 1.370 33 H CB 0.670 30.336 29.762 -0.159 0.000 1.417 33 H HN 0.591 9.154 8.280 0.472 0.000 0.527 34 F N -1.513 118.531 119.950 0.156 0.000 2.368 34 F HA 0.035 4.607 4.527 0.075 0.000 0.308 34 F C 0.072 175.850 175.800 -0.036 0.000 1.198 34 F CA -0.385 57.667 58.000 0.086 0.000 1.130 34 F CB 1.231 40.323 39.000 0.153 0.000 1.300 34 F HN -0.465 8.118 8.300 0.471 0.000 0.537 35 K N -0.818 119.717 120.400 0.224 0.000 2.360 35 K HA 0.086 4.381 4.320 -0.042 0.000 0.196 35 K C 0.156 176.804 176.600 0.080 0.000 1.049 35 K CA -0.179 56.146 56.287 0.063 0.000 1.049 35 K CB 0.478 33.013 32.500 0.058 0.000 0.881 35 K HN 0.124 8.592 8.250 0.362 0.000 0.542 36 K N -2.245 118.261 120.400 0.176 0.000 2.097 36 K HA -0.266 4.119 4.320 0.108 0.000 0.214 36 K C 0.334 177.055 176.600 0.202 0.000 1.052 36 K CA 1.952 58.337 56.287 0.162 0.000 0.932 36 K CB -0.025 32.563 32.500 0.147 0.000 0.716 36 K HN -0.157 8.248 8.250 0.260 0.000 0.455 37 Y N -7.002 113.339 120.300 0.068 0.000 2.630 37 Y HA 0.172 4.748 4.550 0.043 0.000 0.337 37 Y C -1.358 174.587 175.900 0.075 0.000 1.051 37 Y CA -2.087 56.048 58.100 0.057 0.000 1.121 37 Y CB 1.502 39.988 38.460 0.044 0.000 1.299 37 Y HN -0.824 7.630 8.280 0.301 0.006 0.498 38 G N -1.506 107.300 108.800 0.009 0.000 4.178 38 G HA2 -0.028 4.060 3.960 -0.235 0.000 0.188 38 G HA3 -0.028 3.875 3.960 -0.095 0.000 0.188 38 G C -0.383 174.562 174.900 0.075 0.000 0.968 38 G CA 0.614 45.667 45.100 -0.078 0.000 0.965 38 G HN 0.331 8.746 8.290 0.208 0.000 0.396 39 N N -0.405 118.363 118.700 0.113 0.000 2.398 39 N HA 0.047 4.856 4.740 0.116 0.000 0.188 39 N C -0.626 175.004 175.510 0.201 0.000 1.122 39 N CA 0.473 53.604 53.050 0.135 0.000 0.866 39 N CB -0.248 38.302 38.487 0.105 0.000 0.970 39 N HN 0.118 8.562 8.380 0.107 0.000 0.462 40 C N -2.260 117.173 119.300 0.223 0.000 2.345 40 C HA 0.255 4.660 4.460 -0.092 0.000 0.369 40 C C -0.740 174.426 174.990 0.293 0.000 1.273 40 C CA -0.682 58.392 59.018 0.094 0.000 2.310 40 C CB 2.178 29.947 27.740 0.048 0.000 2.219 40 C HN -0.540 7.763 8.230 0.266 0.087 0.587 41 F N -3.093 117.024 119.950 0.279 0.000 2.608 41 F HA 0.430 5.007 4.527 0.083 0.000 0.309 41 F C -0.817 175.003 175.800 0.034 0.000 1.103 41 F CA -1.982 56.095 58.000 0.129 0.000 0.954 41 F CB 2.180 41.312 39.000 0.220 0.000 1.267 41 F HN -0.276 7.586 8.300 -0.730 0.000 0.444 42 T N 0.715 115.277 114.554 0.014 0.000 2.916 42 T HA -0.041 4.472 4.350 0.060 -0.128 0.303 42 T C 1.347 176.201 174.700 0.256 0.000 1.025 42 T CA -1.306 60.838 62.100 0.074 0.000 1.142 42 T CB 0.765 69.621 68.868 -0.020 0.000 0.947 42 T HN 0.138 8.182 8.240 -0.327 0.000 0.544 43 A N 6.823 129.859 122.820 0.359 0.000 1.903 43 A HA -0.426 4.195 4.320 0.503 0.000 0.219 43 A C 1.952 179.669 177.584 0.221 0.000 1.191 43 A CA 3.850 56.130 52.037 0.405 0.000 0.638 43 A CB -0.694 18.581 19.000 0.459 0.000 0.823 43 A HN 0.737 8.959 8.150 0.302 0.109 0.451 44 G N -2.649 106.237 108.800 0.143 0.000 2.672 44 G HA2 -0.369 3.703 3.960 0.071 0.000 0.218 44 G HA3 -0.369 3.629 3.960 0.064 0.000 0.218 44 G C 1.593 176.546 174.900 0.088 0.000 1.238 44 G CA 2.060 47.212 45.100 0.086 0.000 0.791 44 G HN 0.134 8.506 8.290 0.135 0.000 0.606 45 E N 0.994 121.240 120.200 0.078 0.000 2.108 45 E HA -0.434 3.967 4.350 0.085 0.000 0.203 45 E C 2.199 178.876 176.600 0.128 0.000 1.022 45 E CA 3.313 59.763 56.400 0.084 0.000 0.823 45 E CB -0.420 29.300 29.700 0.034 0.000 0.744 45 E HN -0.521 7.871 8.360 0.052 0.000 0.456 46 A N -2.493 120.422 122.820 0.159 0.000 1.908 46 A HA -0.234 4.219 4.320 0.222 0.000 0.218 46 A C 2.081 179.756 177.584 0.152 0.000 1.181 46 A CA 2.988 55.145 52.037 0.200 0.000 0.627 46 A CB -1.115 18.052 19.000 0.279 0.000 0.818 46 A HN -0.570 7.618 8.150 0.189 0.075 0.445 47 V N -1.382 118.590 119.914 0.097 0.000 2.313 47 V HA -0.536 3.580 4.120 -0.006 0.000 0.253 47 V C 1.992 178.128 176.094 0.070 0.000 1.070 47 V CA 4.628 66.950 62.300 0.037 0.000 1.057 47 V CB -0.483 31.346 31.823 0.010 0.000 0.653 47 V HN -0.180 7.984 8.190 0.110 0.092 0.450 48 D N -0.640 119.825 120.400 0.109 0.000 2.085 48 D HA -0.236 4.530 4.640 0.209 0.000 0.199 48 D C 1.189 177.617 176.300 0.213 0.000 0.981 48 D CA 3.281 57.385 54.000 0.174 0.000 0.834 48 D CB -0.045 40.842 40.800 0.145 0.000 0.992 48 D HN -0.660 7.765 8.370 0.104 0.007 0.457 49 W N 0.428 121.733 121.300 0.008 0.000 2.305 49 W HA -0.434 4.195 4.660 -0.052 0.000 0.308 49 W C 1.997 178.497 176.519 -0.031 0.000 1.226 49 W CA 2.334 59.648 57.345 -0.052 0.000 1.253 49 W CB 0.281 29.647 29.460 -0.156 0.000 1.146 49 W HN -0.540 7.823 8.180 0.305 0.000 0.507 50 L N -0.478 120.473 121.223 -0.453 0.000 2.049 50 L HA -0.326 3.377 4.340 -1.062 0.000 0.203 50 L C 0.944 177.576 176.870 -0.397 0.000 1.074 50 L CA 2.217 56.685 54.840 -0.621 0.000 0.749 50 L CB -0.315 41.517 42.059 -0.378 0.000 0.907 50 L HN 0.401 8.551 8.230 -0.121 0.007 0.439 51 Y N 0.539 120.670 120.300 -0.283 0.000 2.040 51 Y HA -0.562 3.845 4.550 -0.239 0.000 0.275 51 Y C 1.661 177.446 175.900 -0.192 0.000 1.171 51 Y CA 3.397 61.372 58.100 -0.209 0.000 1.123 51 Y CB -0.534 37.858 38.460 -0.113 0.000 0.963 51 Y HN 0.300 8.471 8.280 0.007 0.114 0.493 52 D N -1.520 118.701 120.400 -0.298 0.000 2.133 52 D HA -0.386 3.904 4.640 -0.582 0.000 0.195 52 D C 1.969 178.066 176.300 -0.338 0.000 0.997 52 D CA 3.488 57.285 54.000 -0.340 0.000 0.840 52 D CB 0.192 40.980 40.800 -0.019 0.000 0.947 52 D HN 0.138 8.552 8.370 0.075 0.000 0.452 53 L N -0.440 120.555 121.223 -0.380 0.000 2.131 53 L HA -0.245 3.939 4.340 -0.259 0.000 0.210 53 L C 1.723 178.353 176.870 -0.400 0.000 1.092 53 L CA 2.654 57.247 54.840 -0.412 0.000 0.759 53 L CB 0.059 41.673 42.059 -0.742 0.000 0.903 53 L HN -0.857 7.035 8.230 -0.412 0.090 0.435 54 L N -2.551 118.368 121.223 -0.507 0.000 2.007 54 L HA -0.435 3.479 4.340 -0.710 0.000 0.205 54 L C 2.463 179.117 176.870 -0.360 0.000 1.073 54 L CA 3.054 57.526 54.840 -0.613 0.000 0.744 54 L CB -0.491 41.113 42.059 -0.759 0.000 0.898 54 L HN 0.102 7.893 8.230 -0.525 0.124 0.435 55 R N -1.536 118.732 120.500 -0.386 0.000 2.103 55 R HA -0.445 3.983 4.340 -0.118 -0.159 0.242 55 R C 2.188 178.400 176.300 -0.146 0.000 1.142 55 R CA 2.595 58.545 56.100 -0.251 0.000 0.960 55 R CB -1.035 29.015 30.300 -0.416 0.000 0.858 55 R HN 0.042 7.971 8.270 -0.567 0.000 0.439 56 N N -1.349 117.246 118.700 -0.175 0.000 2.132 56 N HA -0.344 4.349 4.740 -0.077 0.000 0.191 56 N C 0.303 175.786 175.510 -0.046 0.000 1.015 56 N CA 2.641 55.634 53.050 -0.096 0.000 0.864 56 N CB -0.097 38.334 38.487 -0.093 0.000 1.006 56 N HN -0.140 8.081 8.380 -0.252 0.007 0.430 57 N N -2.309 116.371 118.700 -0.035 0.000 2.263 57 N HA -0.066 4.687 4.740 0.020 0.000 0.239 57 N C 0.058 175.603 175.510 0.058 0.000 1.317 57 N CA 0.608 53.679 53.050 0.035 0.000 0.909 57 N CB 1.218 39.768 38.487 0.105 0.000 1.171 57 N HN -0.560 7.656 8.380 -0.083 0.114 0.492 58 S N -1.803 113.936 115.700 0.065 0.000 2.468 58 S HA -0.064 4.425 4.470 0.031 0.000 0.226 58 S C 1.428 176.050 174.600 0.036 0.000 1.051 58 S CA 2.345 60.569 58.200 0.040 0.000 0.943 58 S CB 0.494 63.706 63.200 0.020 0.000 0.810 58 S HN 0.226 8.577 8.310 0.068 0.000 0.509 59 N N 0.868 119.593 118.700 0.042 0.000 2.036 59 N HA -0.248 4.433 4.740 -0.098 0.000 0.195 59 N C 1.492 176.911 175.510 -0.151 0.000 1.037 59 N CA 2.574 55.576 53.050 -0.081 0.000 0.855 59 N CB -0.160 38.242 38.487 -0.141 0.000 1.033 59 N HN -0.131 8.296 8.380 0.078 0.000 0.423 60 F N -3.644 116.288 119.950 -0.030 0.000 2.219 60 F HA -0.087 4.429 4.527 -0.018 0.000 0.294 60 F C 0.055 175.832 175.800 -0.039 0.000 1.086 60 F CA 1.328 59.307 58.000 -0.033 0.000 1.330 60 F CB 0.607 39.575 39.000 -0.052 0.000 1.047 60 F HN -0.179 8.388 8.300 0.445 0.000 0.495 61 G N -2.672 106.215 108.800 0.145 0.000 2.894 61 G HA2 -0.313 3.865 3.960 0.035 0.000 0.247 61 G HA3 -0.313 3.672 3.960 0.042 0.000 0.247 61 G C -1.072 173.847 174.900 0.032 0.000 1.442 61 G CA -0.327 44.807 45.100 0.056 0.000 0.897 61 G HN -0.882 7.515 8.290 0.178 0.000 0.550 62 P HA -0.082 4.315 4.420 -0.038 0.000 0.234 62 P C -0.425 176.902 177.300 0.046 0.000 1.167 62 P CA 1.098 64.201 63.100 0.005 0.000 0.763 62 P CB -0.090 31.616 31.700 0.011 0.000 0.835 63 E N -3.345 116.886 120.200 0.052 0.000 2.204 63 E HA -0.207 4.178 4.350 0.058 0.000 0.194 63 E C 0.416 177.073 176.600 0.094 0.000 0.989 63 E CA 0.604 57.041 56.400 0.063 0.000 0.824 63 E CB -0.765 28.962 29.700 0.045 0.000 0.756 63 E HN -0.134 8.172 8.360 0.044 0.081 0.477 64 V N 2.314 122.298 119.914 0.117 0.000 2.599 64 V HA -0.157 4.055 4.120 0.153 0.000 0.300 64 V C -0.694 175.551 176.094 0.252 0.000 1.034 64 V CA 1.042 63.442 62.300 0.166 0.000 1.115 64 V CB 0.345 32.274 31.823 0.177 0.000 0.934 64 V HN -0.737 7.489 8.190 0.100 0.025 0.485 65 T N 6.846 121.527 114.554 0.211 0.000 2.952 65 T HA 0.200 4.708 4.350 0.262 0.000 0.286 65 T C 0.852 175.607 174.700 0.092 0.000 1.024 65 T CA -2.729 59.476 62.100 0.175 0.000 1.029 65 T CB 1.902 70.811 68.868 0.068 0.000 1.094 65 T HN -0.383 7.951 8.240 0.155 0.000 0.515 66 R N 1.745 122.152 120.500 -0.155 0.000 2.133 66 R HA -0.382 3.759 4.340 -0.333 0.000 0.245 66 R C 2.098 178.358 176.300 -0.068 0.000 1.137 66 R CA 3.801 59.759 56.100 -0.237 0.000 0.947 66 R CB -0.194 29.931 30.300 -0.292 0.000 0.865 66 R HN 0.560 8.698 8.270 -0.220 0.000 0.437 67 Q N -1.909 117.869 119.800 -0.037 0.000 2.118 67 Q HA -0.392 3.938 4.340 -0.016 0.000 0.211 67 Q C 2.809 178.819 176.000 0.016 0.000 0.998 67 Q CA 3.352 59.150 55.803 -0.008 0.000 0.872 67 Q CB -0.925 27.815 28.738 0.003 0.000 0.925 67 Q HN 0.157 8.401 8.270 -0.046 -0.002 0.414 68 Q N -2.483 117.344 119.800 0.045 0.000 2.096 68 Q HA -0.296 4.082 4.340 0.063 0.000 0.204 68 Q C 2.421 178.449 176.000 0.046 0.000 0.982 68 Q CA 3.075 58.919 55.803 0.070 0.000 0.850 68 Q CB -0.730 28.078 28.738 0.117 0.000 0.901 68 Q HN -0.266 7.952 8.270 0.053 0.084 0.422 69 T N 3.139 117.714 114.554 0.035 0.000 2.635 69 T HA -0.376 3.932 4.350 -0.071 0.000 0.267 69 T C 2.045 176.700 174.700 -0.075 0.000 1.040 69 T CA 4.651 66.733 62.100 -0.030 0.000 1.156 69 T CB -0.492 68.378 68.868 0.003 0.000 0.863 69 T HN -0.393 7.782 8.240 0.063 0.103 0.430 70 I N 1.410 121.955 120.570 -0.042 0.000 2.208 70 I HA -0.570 3.569 4.170 -0.053 0.000 0.245 70 I C 1.955 178.059 176.117 -0.020 0.000 1.097 70 I CA 4.188 65.467 61.300 -0.035 0.000 1.363 70 I CB -0.479 37.515 38.000 -0.011 0.000 1.051 70 I HN -0.462 7.731 8.210 -0.029 0.000 0.413 71 Q N -1.496 118.306 119.800 0.003 0.000 2.050 71 Q HA -0.364 3.993 4.340 0.029 0.000 0.202 71 Q C 2.751 178.775 176.000 0.040 0.000 0.980 71 Q CA 3.013 58.833 55.803 0.028 0.000 0.840 71 Q CB 0.034 28.797 28.738 0.042 0.000 0.898 71 Q HN -0.505 7.768 8.270 0.006 0.000 0.424 72 L N -0.101 121.140 121.223 0.030 0.000 2.017 72 L HA -0.261 4.173 4.340 0.157 0.000 0.208 72 L C 2.247 179.117 176.870 -0.001 0.000 1.073 72 L CA 2.478 57.358 54.840 0.067 0.000 0.745 72 L CB -0.227 41.858 42.059 0.042 0.000 0.894 72 L HN 0.004 8.242 8.230 0.014 0.000 0.432 73 L N -0.851 120.241 121.223 -0.218 0.000 2.064 73 L HA -0.548 3.303 4.340 -0.816 0.000 0.216 73 L C 1.519 178.367 176.870 -0.037 0.000 1.077 73 L CA 3.677 58.310 54.840 -0.345 0.000 0.766 73 L CB -0.458 41.427 42.059 -0.290 0.000 0.890 73 L HN 0.425 8.531 8.230 -0.208 0.000 0.435 74 R N -2.980 117.537 120.500 0.028 0.000 2.133 74 R HA -0.505 3.881 4.340 0.076 0.000 0.247 74 R C 2.564 178.962 176.300 0.162 0.000 1.151 74 R CA 3.615 59.767 56.100 0.087 0.000 0.971 74 R CB -0.466 29.878 30.300 0.073 0.000 0.866 74 R HN -0.572 7.692 8.270 0.002 0.008 0.447 75 K N -1.321 119.224 120.400 0.243 0.000 2.057 75 K HA -0.234 4.202 4.320 0.193 0.000 0.206 75 K C 2.109 178.986 176.600 0.462 0.000 1.050 75 K CA 2.977 59.455 56.287 0.318 0.000 0.935 75 K CB -0.524 32.203 32.500 0.379 0.000 0.715 75 K HN 0.212 8.464 8.250 0.227 0.134 0.439 76 F N -0.547 119.518 119.950 0.191 0.000 2.065 76 F HA -0.341 4.344 4.527 0.263 0.000 0.298 76 F C 2.155 178.013 175.800 0.096 0.000 1.112 76 F CA 2.792 60.852 58.000 0.099 0.000 1.212 76 F CB -0.777 38.092 39.000 -0.219 0.000 0.975 76 F HN -0.528 8.149 8.300 0.783 0.093 0.476 77 L N -1.067 120.310 121.223 0.258 0.000 2.079 77 L HA -0.271 4.330 4.340 0.200 -0.141 0.210 77 L C 2.268 179.279 176.870 0.235 0.000 1.081 77 L CA 3.168 58.129 54.840 0.203 0.000 0.752 77 L CB -0.162 41.989 42.059 0.154 0.000 0.896 77 L HN -0.382 7.990 8.230 0.236 0.000 0.433 78 K N -0.621 119.909 120.400 0.216 0.000 2.057 78 K HA -0.305 4.144 4.320 0.216 0.000 0.206 78 K C 2.279 179.004 176.600 0.209 0.000 1.050 78 K CA 2.978 59.384 56.287 0.200 0.000 0.935 78 K CB -0.378 32.204 32.500 0.137 0.000 0.715 78 K HN -0.514 7.769 8.250 0.215 0.096 0.439 79 N N -3.801 115.016 118.700 0.195 0.000 2.515 79 N HA -0.073 4.732 4.740 0.108 0.000 0.191 79 N C -0.973 174.648 175.510 0.186 0.000 1.182 79 N CA 0.854 54.003 53.050 0.164 0.000 0.879 79 N CB 0.037 38.660 38.487 0.227 0.000 0.984 79 N HN -0.102 8.229 8.380 0.230 0.186 0.453 80 H N -2.910 116.192 119.070 0.053 0.000 2.903 80 H HA -0.322 4.287 4.556 -0.022 -0.066 0.285 80 H C -0.698 174.576 175.328 -0.090 0.000 1.231 80 H CA 0.728 56.718 56.048 -0.098 0.000 1.135 80 H CB -1.956 27.572 29.762 -0.390 0.000 1.328 80 H HN -0.427 7.767 8.280 0.241 0.230 0.388 81 V N -5.420 114.581 119.914 0.145 0.000 2.488 81 V HA -0.193 3.943 4.120 0.026 0.000 0.246 81 V C -0.186 176.026 176.094 0.198 0.000 1.046 81 V CA 1.808 64.159 62.300 0.085 0.000 1.053 81 V CB 0.915 32.700 31.823 -0.062 0.000 0.679 81 V HN 0.047 8.232 8.190 0.182 0.114 0.458 82 I N -7.481 113.226 120.570 0.229 0.000 2.548 82 I HA 0.252 4.646 4.170 0.374 0.000 0.287 82 I C -2.520 173.771 176.117 0.290 0.000 1.103 82 I CA -1.806 59.674 61.300 0.300 0.000 1.049 82 I CB 2.747 40.915 38.000 0.280 0.000 1.232 82 I HN -0.997 7.340 8.210 0.211 0.000 0.429 83 E N 5.499 125.890 120.200 0.319 0.000 2.204 83 E HA 0.306 4.881 4.350 0.376 0.000 0.276 83 E C -0.745 176.106 176.600 0.419 0.000 0.974 83 E CA -2.143 54.466 56.400 0.349 0.000 0.815 83 E CB 3.061 32.923 29.700 0.271 0.000 1.119 83 E HN 0.090 8.621 8.360 0.285 0.000 0.393 84 D N 4.418 125.048 120.400 0.385 0.000 2.354 84 D HA -0.163 4.583 4.640 0.176 0.000 0.238 84 D C 0.957 177.288 176.300 0.052 0.000 1.250 84 D CA 1.618 55.715 54.000 0.163 0.000 0.911 84 D CB 0.468 41.265 40.800 -0.006 0.000 1.163 84 D HN -0.366 8.216 8.370 0.353 0.000 0.456 85 I N -0.629 119.882 120.570 -0.099 0.000 2.226 85 I HA -0.376 3.783 4.170 -0.019 0.000 0.245 85 I C 0.973 177.078 176.117 -0.020 0.000 1.100 85 I CA 2.891 64.152 61.300 -0.065 0.000 1.374 85 I CB 0.388 38.307 38.000 -0.136 0.000 1.057 85 I HN -0.289 7.769 8.210 -0.253 0.000 0.413 86 K N -0.649 119.728 120.400 -0.039 0.000 2.031 86 K HA -0.158 4.155 4.320 -0.012 0.000 0.205 86 K C 0.389 177.007 176.600 0.030 0.000 1.049 86 K CA 0.737 57.015 56.287 -0.014 0.000 0.939 86 K CB 0.374 32.851 32.500 -0.038 0.000 0.717 86 K HN 0.168 8.370 8.250 -0.080 0.000 0.438 87 G N -2.653 106.181 108.800 0.057 0.000 2.263 87 G HA2 -0.077 4.210 3.960 0.157 0.000 0.207 87 G HA3 -0.077 3.947 3.960 0.106 0.000 0.207 87 G C -1.325 173.652 174.900 0.127 0.000 1.072 87 G CA -0.449 44.721 45.100 0.117 0.000 0.800 87 G HN -0.005 8.309 8.290 0.041 0.000 0.491 88 R N 0.594 121.154 120.500 0.099 0.000 2.215 88 R HA 0.370 4.687 4.340 -0.039 0.000 0.336 88 R C -0.816 175.563 176.300 0.132 0.000 0.996 88 R CA -1.894 54.229 56.100 0.039 0.000 0.847 88 R CB 0.185 30.481 30.300 -0.007 0.000 1.127 88 R HN -0.249 8.076 8.270 0.092 0.000 0.465 89 W N 1.690 122.964 121.300 -0.043 0.000 2.844 89 W HA 0.258 4.908 4.660 -0.017 0.000 0.340 89 W C -0.774 175.673 176.519 -0.119 0.000 1.093 89 W CA -1.927 55.356 57.345 -0.102 0.000 1.212 89 W CB 2.281 31.554 29.460 -0.312 0.000 1.422 89 W HN -0.008 8.000 8.180 -0.288 0.000 0.515 90 G N 2.622 111.531 108.800 0.182 0.000 2.580 90 G HA2 -0.309 3.802 3.960 0.252 0.000 0.204 90 G HA3 -0.309 3.374 3.960 -0.461 0.000 0.204 90 G C -1.618 173.258 174.900 -0.039 0.000 1.107 90 G CA 0.161 45.253 45.100 -0.013 0.000 0.881 90 G HN -0.102 8.394 8.290 0.343 0.000 0.497 91 S N -0.681 115.054 115.700 0.059 0.000 2.579 91 S HA 0.228 4.706 4.470 0.013 0.000 0.272 91 S C -0.972 173.677 174.600 0.082 0.000 1.141 91 S CA -1.366 56.860 58.200 0.044 0.000 0.843 91 S CB 3.002 66.223 63.200 0.035 0.000 1.122 91 S HN -0.443 7.945 8.310 0.130 0.000 0.468 92 E N -2.333 117.905 120.200 0.062 0.000 2.558 92 E HA -0.041 4.552 4.350 0.089 -0.190 0.205 92 E C -1.036 175.603 176.600 0.065 0.000 1.006 92 E CA -0.340 56.102 56.400 0.070 0.000 0.961 92 E CB 0.679 30.411 29.700 0.054 0.000 1.044 92 E HN 0.259 8.644 8.360 0.042 0.000 0.465 93 N N -0.155 118.588 118.700 0.071 0.000 2.511 93 N HA 0.063 4.839 4.740 0.059 0.000 0.249 93 N C -1.512 174.064 175.510 0.110 0.000 0.971 93 N CA -0.267 52.825 53.050 0.070 0.000 0.938 93 N CB 0.337 38.853 38.487 0.049 0.000 1.131 93 N HN -0.331 8.020 8.380 0.074 0.074 0.505 94 V N 1.170 121.150 119.914 0.110 0.000 2.524 94 V HA 0.276 4.540 4.120 0.240 0.000 0.297 94 V C -1.526 174.644 176.094 0.127 0.000 1.035 94 V CA -1.145 61.256 62.300 0.168 0.000 0.867 94 V CB 2.436 34.344 31.823 0.142 0.000 1.004 94 V HN -0.101 8.137 8.190 0.080 0.000 0.426 95 D N 8.143 128.628 120.400 0.141 0.000 2.312 95 D HA 0.096 4.776 4.640 0.068 0.000 0.248 95 D C -0.864 175.504 176.300 0.114 0.000 1.086 95 D CA 0.578 54.634 54.000 0.095 0.000 0.948 95 D CB 1.493 42.332 40.800 0.064 0.000 1.162 95 D HN -0.330 8.378 8.370 0.171 -0.236 0.446 96 D N -2.314 118.129 120.400 0.072 0.000 2.462 96 D HA -0.041 4.662 4.640 0.105 0.000 0.221 96 D C -0.623 175.709 176.300 0.053 0.000 1.173 96 D CA -0.230 53.811 54.000 0.069 0.000 0.831 96 D CB 0.567 41.387 40.800 0.033 0.000 1.001 96 D HN 0.244 8.644 8.370 0.050 0.000 0.499 97 N N 0.693 119.421 118.700 0.046 0.000 2.244 97 N HA -0.108 4.647 4.740 0.026 0.000 0.189 97 N C -1.042 174.486 175.510 0.030 0.000 1.047 97 N CA 1.356 54.424 53.050 0.030 0.000 0.870 97 N CB 0.499 38.997 38.487 0.019 0.000 1.041 97 N HN 0.298 8.638 8.380 0.051 0.071 0.448 98 N N -2.032 116.680 118.700 0.020 0.000 2.655 98 N HA 0.099 4.845 4.740 0.010 0.000 0.277 98 N C -2.293 173.192 175.510 -0.042 0.000 1.177 98 N CA 0.149 53.198 53.050 -0.003 0.000 0.882 98 N CB 1.547 40.027 38.487 -0.012 0.000 1.481 98 N HN -0.444 7.947 8.380 0.020 0.000 0.547 99 Q N 1.430 121.198 119.800 -0.055 0.000 2.313 99 Q HA 0.149 4.346 4.340 -0.238 0.000 0.255 99 Q C -2.061 173.768 176.000 -0.286 0.000 0.944 99 Q CA -0.428 55.255 55.803 -0.199 0.000 0.881 99 Q CB 3.858 32.484 28.738 -0.186 0.000 1.375 99 Q HN 0.312 8.580 8.270 -0.003 0.000 0.422 100 L N 2.592 123.578 121.223 -0.395 0.000 2.319 100 L HA -0.106 4.237 4.340 -0.222 -0.136 0.280 100 L C -1.076 175.486 176.870 -0.514 0.000 1.099 100 L CA 0.256 54.878 54.840 -0.363 0.000 0.828 100 L CB 0.247 42.073 42.059 -0.388 0.000 1.150 100 L HN 0.424 8.422 8.230 -0.387 0.000 0.442 101 F N 3.371 123.165 119.950 -0.261 0.000 2.661 101 F HA 0.271 4.733 4.527 -0.108 0.000 0.347 101 F C -1.625 173.924 175.800 -0.419 0.000 1.086 101 F CA -0.820 57.028 58.000 -0.253 0.000 1.016 101 F CB 4.260 43.186 39.000 -0.124 0.000 1.368 101 F HN 0.005 8.176 8.300 -0.216 0.000 0.505 102 R N -3.832 116.715 120.500 0.079 0.000 2.712 102 R HA 0.290 4.586 4.340 -0.073 0.000 0.272 102 R C -2.881 173.615 176.300 0.328 0.000 1.032 102 R CA -0.946 55.204 56.100 0.084 0.000 0.874 102 R CB 3.280 33.633 30.300 0.087 0.000 1.256 102 R HN 0.779 9.251 8.270 0.336 0.000 0.468 103 F N 0.703 120.763 119.950 0.182 0.000 2.396 103 F HA 0.373 5.047 4.527 0.245 0.000 0.343 103 F C -1.388 174.497 175.800 0.141 0.000 1.104 103 F CA -2.908 55.212 58.000 0.200 0.000 1.161 103 F CB 0.569 39.686 39.000 0.195 0.000 1.146 103 F HN 0.370 8.929 8.300 0.432 0.000 0.522 104 P HA 0.050 4.448 4.420 -0.037 0.000 0.288 104 P C -1.914 175.237 177.300 -0.249 0.000 1.291 104 P CA -0.686 62.275 63.100 -0.232 0.000 0.766 104 P CB 1.199 32.695 31.700 -0.341 0.000 1.242 105 A N 0.000 122.713 122.820 -0.179 0.000 2.254 105 A HA 0.000 4.256 4.320 -0.107 0.000 0.244 105 A CA 0.000 51.969 52.037 -0.114 0.000 0.836 105 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 105 A HN 0.000 8.055 8.150 -0.158 0.000 0.486