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 1ag4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSVCKGVSGN PAKGEVFLYK HVNFQGDSWK VTGNVYDFRS VSGLNDVVSS DATA SEQUENCE VKVGPNTKAF IFKDDRFNGN FIRLEESSQV TDLTTRNLND AISSIIVATF DATA SEQUENCE ESA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.481 4.480 0.002 0.000 0.227 1 M C 0.000 176.288 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 S N -0.184 115.508 115.700 -0.014 0.000 2.636 2 S HA 0.258 4.707 4.470 -0.036 0.000 0.268 2 S C -0.939 173.668 174.600 0.011 0.000 1.159 2 S CA -0.827 57.367 58.200 -0.011 0.000 0.815 2 S CB 1.737 64.941 63.200 0.007 0.000 1.130 2 S HN 0.031 8.338 8.310 -0.005 0.000 0.471 3 V N 0.286 120.223 119.914 0.037 0.000 3.170 3 V HA 0.103 4.261 4.120 0.063 0.000 0.309 3 V C 0.135 176.290 176.094 0.102 0.000 1.071 3 V CA -0.316 62.035 62.300 0.084 0.000 1.063 3 V CB 0.747 32.648 31.823 0.129 0.000 1.123 3 V HN -0.005 8.206 8.190 0.035 0.000 0.464 4 C N 3.385 122.737 119.300 0.088 0.000 2.301 4 C HA 0.244 4.706 4.460 0.004 0.000 0.323 4 C C -1.099 173.833 174.990 -0.096 0.000 1.265 4 C CA -1.162 57.859 59.018 0.004 0.000 1.503 4 C CB 0.712 28.437 27.740 -0.024 0.000 2.195 4 C HN 0.304 8.592 8.230 0.097 0.000 0.477 5 K N 5.832 126.092 120.400 -0.234 0.000 2.258 5 K HA -0.211 3.405 4.320 -1.172 0.000 0.264 5 K C 0.195 176.441 176.600 -0.589 0.000 1.007 5 K CA 0.670 56.496 56.287 -0.767 0.000 0.941 5 K CB 0.455 32.419 32.500 -0.894 0.000 0.966 5 K HN 0.446 8.619 8.250 -0.129 0.000 0.480 6 G N 4.519 112.888 108.800 -0.718 0.000 3.251 6 G HA2 -0.288 3.361 3.960 -0.520 0.000 0.680 6 G HA3 -0.288 3.435 3.960 -0.395 0.000 0.680 6 G C -1.701 172.891 174.900 -0.513 0.000 1.129 6 G CA -0.150 44.642 45.100 -0.513 0.000 0.994 6 G HN 0.042 7.741 8.290 -0.985 0.000 0.450 7 V N -0.221 119.310 119.914 -0.638 0.000 3.262 7 V HA 0.395 3.857 4.120 -1.095 0.000 0.313 7 V C -1.462 174.319 176.094 -0.522 0.000 1.070 7 V CA -2.145 59.564 62.300 -0.985 0.000 1.049 7 V CB 2.054 32.978 31.823 -1.498 0.000 1.157 7 V HN -0.592 7.235 8.190 -0.606 0.000 0.454 8 S N -0.563 114.944 115.700 -0.321 0.000 2.694 8 S HA 0.253 4.710 4.470 -0.021 0.000 0.286 8 S C 0.690 175.439 174.600 0.248 0.000 1.080 8 S CA -1.009 57.236 58.200 0.075 0.000 0.953 8 S CB 1.637 64.946 63.200 0.181 0.000 1.313 8 S HN -0.210 7.707 8.310 -0.655 0.000 0.555 9 G N -0.063 108.851 108.800 0.190 0.000 2.552 9 G HA2 -0.174 3.850 3.960 0.106 0.000 0.216 9 G HA3 -0.174 3.840 3.960 0.089 0.000 0.216 9 G C -1.289 173.727 174.900 0.193 0.000 1.240 9 G CA 1.479 46.665 45.100 0.142 0.000 0.796 9 G HN 0.215 8.589 8.290 0.141 0.000 0.568 10 N N -1.490 117.285 118.700 0.126 0.000 2.324 10 N HA 0.175 4.870 4.740 -0.075 0.000 0.285 10 N C -3.036 172.241 175.510 -0.388 0.000 1.076 10 N CA -2.511 50.484 53.050 -0.092 0.000 0.864 10 N CB 1.806 40.238 38.487 -0.093 0.000 1.632 10 N HN -0.581 7.865 8.380 0.111 0.000 0.478 11 P HA 0.172 4.089 4.420 -0.839 0.000 0.279 11 P C -2.393 174.663 177.300 -0.406 0.000 1.239 11 P CA -0.327 62.151 63.100 -1.036 0.000 0.789 11 P CB 0.752 31.501 31.700 -1.585 0.000 0.933 12 A N 1.124 123.810 122.820 -0.223 0.000 2.583 12 A HA 0.114 4.369 4.320 -0.108 0.000 0.289 12 A C -1.628 175.928 177.584 -0.047 0.000 1.151 12 A CA -1.075 50.897 52.037 -0.107 0.000 0.695 12 A CB 3.174 22.131 19.000 -0.072 0.000 1.290 12 A HN -0.206 8.096 8.150 -0.192 -0.266 0.419 13 K N -1.851 118.542 120.400 -0.013 0.000 5.587 13 K HA -0.407 3.932 4.320 0.031 0.000 0.436 13 K C -0.026 176.589 176.600 0.026 0.000 1.020 13 K CA 0.705 57.002 56.287 0.017 0.000 1.212 13 K CB -2.670 29.841 32.500 0.017 0.000 1.905 13 K HN 0.297 8.540 8.250 -0.012 0.000 0.351 14 G N 0.161 108.987 108.800 0.043 0.000 2.361 14 G HA2 -0.471 3.534 3.960 0.075 0.000 0.294 14 G HA3 -0.471 3.529 3.960 0.067 0.000 0.294 14 G C -0.830 174.101 174.900 0.051 0.000 1.004 14 G CA 0.656 45.792 45.100 0.060 0.000 0.870 14 G HN 0.022 8.343 8.290 0.051 0.000 0.510 15 E N -1.710 118.499 120.200 0.014 0.000 2.199 15 E HA 0.416 4.931 4.350 0.071 -0.122 0.269 15 E C -2.099 174.482 176.600 -0.031 0.000 0.899 15 E CA -1.196 55.207 56.400 0.005 0.000 0.772 15 E CB 3.551 33.214 29.700 -0.062 0.000 1.155 15 E HN -0.795 7.538 8.360 -0.008 0.022 0.408 16 V N 1.909 121.873 119.914 0.083 0.000 2.638 16 V HA 0.439 4.711 4.120 0.016 -0.143 0.306 16 V C -1.840 174.502 176.094 0.413 0.000 1.052 16 V CA -1.867 60.510 62.300 0.128 0.000 0.885 16 V CB 3.497 35.408 31.823 0.146 0.000 0.999 16 V HN 0.507 8.798 8.190 0.168 0.000 0.424 17 F N 6.158 126.190 119.950 0.136 0.000 2.361 17 F HA 0.679 5.459 4.527 0.122 -0.180 0.364 17 F C -0.253 175.720 175.800 0.288 0.000 1.117 17 F CA -3.408 54.701 58.000 0.182 0.000 1.071 17 F CB 0.315 39.456 39.000 0.236 0.000 1.188 17 F HN 0.313 8.765 8.300 0.253 0.000 0.464 18 L N 3.577 125.021 121.223 0.368 0.000 2.456 18 L HA 0.030 4.585 4.340 0.359 0.000 0.257 18 L C -0.760 176.294 176.870 0.306 0.000 1.162 18 L CA 0.101 55.127 54.840 0.309 0.000 0.808 18 L CB 1.449 43.575 42.059 0.113 0.000 1.136 18 L HN 0.384 8.790 8.230 0.293 0.000 0.466 19 Y N -1.003 119.414 120.300 0.195 0.000 2.307 19 Y HA 0.220 5.089 4.550 0.253 -0.168 0.323 19 Y C -1.425 174.534 175.900 0.099 0.000 1.100 19 Y CA -1.234 57.001 58.100 0.225 0.000 1.140 19 Y CB 3.083 41.770 38.460 0.378 0.000 1.159 19 Y HN 0.374 8.862 8.280 0.346 0.000 0.436 20 K N 4.548 125.008 120.400 0.099 0.000 2.561 20 K HA -0.307 3.866 4.320 -0.245 0.000 0.280 20 K C -0.581 175.946 176.600 -0.122 0.000 0.975 20 K CA 1.837 58.012 56.287 -0.187 0.000 1.024 20 K CB 0.496 32.790 32.500 -0.342 0.000 0.883 20 K HN -0.041 8.303 8.250 0.155 0.000 0.496 21 H N -0.396 118.708 119.070 0.056 0.000 4.529 21 H HA -0.357 4.209 4.556 0.017 0.000 0.251 21 H C -0.840 174.511 175.328 0.038 0.000 0.542 21 H CA 0.927 57.000 56.048 0.043 0.000 0.689 21 H CB -0.550 29.245 29.762 0.056 0.000 0.952 21 H HN -0.160 8.158 8.280 -0.167 -0.138 0.325 22 V N -3.546 116.444 119.914 0.127 0.000 3.596 22 V HA 0.220 4.500 4.120 -0.027 -0.177 0.288 22 V C 0.752 176.773 176.094 -0.122 0.000 1.021 22 V CA -2.050 60.239 62.300 -0.019 0.000 1.020 22 V CB 1.442 33.234 31.823 -0.051 0.000 1.243 22 V HN 0.054 8.320 8.190 0.127 0.000 0.433 23 N N -1.218 117.263 118.700 -0.364 0.000 2.699 23 N HA -0.469 3.670 4.740 -1.002 0.000 0.256 23 N C -1.139 174.085 175.510 -0.476 0.000 0.993 23 N CA 1.080 53.775 53.050 -0.591 0.000 0.759 23 N CB -1.854 36.476 38.487 -0.261 0.000 0.906 23 N HN -0.070 8.091 8.380 -0.364 0.000 0.541 24 F N -10.604 109.330 119.950 -0.025 0.000 2.925 24 F HA -0.465 4.140 4.527 0.131 0.000 0.239 24 F C 0.249 176.154 175.800 0.176 0.000 1.009 24 F CA 0.451 58.437 58.000 -0.024 0.000 0.847 24 F CB -3.053 35.696 39.000 -0.418 0.000 0.719 24 F HN -0.011 7.738 8.300 -0.923 -0.003 0.826 25 Q N 0.397 120.369 119.800 0.287 0.000 2.834 25 Q HA 0.058 4.543 4.340 0.242 0.000 0.271 25 Q C -1.521 174.685 176.000 0.342 0.000 1.196 25 Q CA -0.514 55.448 55.803 0.264 0.000 1.063 25 Q CB -0.151 28.691 28.738 0.173 0.000 1.265 25 Q HN -0.402 8.009 8.270 0.234 -0.000 0.526 26 G N 2.092 111.077 108.800 0.308 0.000 2.324 26 G HA2 -0.020 4.061 3.960 0.203 0.000 0.293 26 G HA3 -0.020 4.088 3.960 0.093 -0.093 0.293 26 G C -1.680 173.309 174.900 0.148 0.000 1.297 26 G CA -0.625 44.595 45.100 0.200 0.000 0.853 26 G HN -0.814 7.686 8.290 0.350 0.000 0.535 27 D N -0.966 119.493 120.400 0.099 0.000 2.370 27 D HA -0.051 4.512 4.640 -0.128 0.000 0.235 27 D C -0.329 175.900 176.300 -0.118 0.000 1.228 27 D CA 1.211 55.192 54.000 -0.031 0.000 0.884 27 D CB 0.919 41.703 40.800 -0.026 0.000 1.201 27 D HN -0.034 8.400 8.370 0.106 0.000 0.456 28 S N -1.946 113.452 115.700 -0.502 0.000 2.500 28 S HA 0.384 4.544 4.470 -0.756 -0.143 0.301 28 S C -1.023 173.224 174.600 -0.588 0.000 1.092 28 S CA -0.844 56.888 58.200 -0.780 0.000 1.030 28 S CB 2.753 65.172 63.200 -1.302 0.000 1.031 28 S HN -0.025 7.927 8.310 -0.596 0.000 0.483 29 W N 0.864 121.873 121.300 -0.484 0.000 2.689 29 W HA 0.174 4.648 4.660 -0.309 0.000 0.340 29 W C -1.751 174.584 176.519 -0.306 0.000 1.060 29 W CA -0.836 56.319 57.345 -0.318 0.000 1.218 29 W CB 4.500 33.838 29.460 -0.204 0.000 1.410 29 W HN 0.520 8.579 8.180 -0.010 0.115 0.528 30 K N 2.984 123.318 120.400 -0.111 0.000 2.394 30 K HA 0.399 4.765 4.320 0.078 0.000 0.260 30 K C -2.167 174.519 176.600 0.143 0.000 0.967 30 K CA -1.568 54.685 56.287 -0.057 0.000 0.855 30 K CB 2.126 34.454 32.500 -0.287 0.000 1.101 30 K HN 0.474 8.648 8.250 -0.127 0.000 0.433 31 V N 7.764 127.822 119.914 0.240 0.000 2.443 31 V HA 0.365 4.564 4.120 0.133 0.000 0.293 31 V C -1.302 174.894 176.094 0.170 0.000 1.021 31 V CA -2.122 60.281 62.300 0.171 0.000 0.848 31 V CB 1.818 33.729 31.823 0.148 0.000 0.998 31 V HN 0.513 8.913 8.190 0.350 0.000 0.424 32 T N 2.081 116.715 114.554 0.133 0.000 3.275 32 T HA 0.310 4.886 4.350 0.113 -0.158 0.265 32 T C -0.636 174.116 174.700 0.086 0.000 0.978 32 T CA -1.451 60.715 62.100 0.111 0.000 0.923 32 T CB 0.400 69.331 68.868 0.104 0.000 1.126 32 T HN 0.403 8.712 8.240 0.114 0.000 0.538 33 G N 0.208 109.060 108.800 0.086 0.000 3.551 33 G HA2 0.114 4.120 3.960 0.076 0.000 0.174 33 G HA3 0.114 4.112 3.960 0.063 0.000 0.174 33 G C -2.894 172.058 174.900 0.086 0.000 1.280 33 G CA -0.228 44.917 45.100 0.076 0.000 1.236 33 G HN -0.131 8.144 8.290 0.095 0.073 0.731 34 N N 0.601 119.341 118.700 0.067 0.000 2.235 34 N HA 0.532 5.336 4.740 0.108 0.000 0.293 34 N C -1.606 173.888 175.510 -0.026 0.000 1.083 34 N CA -0.363 52.733 53.050 0.077 0.000 0.801 34 N CB 3.912 42.476 38.487 0.129 0.000 1.559 34 N HN -0.221 8.186 8.380 0.045 0.000 0.472 35 V N 2.489 122.388 119.914 -0.024 0.000 2.555 35 V HA 0.391 4.263 4.120 -0.413 0.000 0.283 35 V C -1.988 174.049 176.094 -0.095 0.000 1.020 35 V CA -0.893 61.306 62.300 -0.168 0.000 0.883 35 V CB 1.456 33.271 31.823 -0.012 0.000 1.030 35 V HN 0.497 8.734 8.190 0.077 0.000 0.448 36 Y N 3.118 123.438 120.300 0.034 0.000 2.457 36 Y HA 0.186 4.744 4.550 0.013 0.000 0.333 36 Y C -0.793 175.042 175.900 -0.109 0.000 1.119 36 Y CA -3.257 54.828 58.100 -0.025 0.000 1.143 36 Y CB 1.332 39.753 38.460 -0.065 0.000 1.230 36 Y HN -0.164 7.158 8.280 -1.597 0.000 0.469 37 D N 0.776 121.114 120.400 -0.103 0.000 4.075 37 D HA -0.283 3.989 4.640 -0.614 0.000 0.228 37 D C -1.071 175.025 176.300 -0.340 0.000 1.057 37 D CA 1.656 55.453 54.000 -0.338 0.000 1.199 37 D CB -0.585 40.163 40.800 -0.087 0.000 0.777 37 D HN 0.004 8.313 8.370 -0.102 0.000 0.388 38 F N -1.931 117.993 119.950 -0.043 0.000 2.975 38 F HA 0.342 4.802 4.527 -0.111 0.000 0.311 38 F C -0.329 175.416 175.800 -0.091 0.000 1.239 38 F CA -2.436 55.506 58.000 -0.097 0.000 1.282 38 F CB -1.592 37.326 39.000 -0.138 0.000 1.071 38 F HN -0.186 6.839 8.300 -2.124 0.000 0.516 39 R N 0.692 121.180 120.500 -0.020 0.000 2.080 39 R HA -0.168 4.217 4.340 0.074 0.000 0.222 39 R C 0.495 176.805 176.300 0.017 0.000 1.107 39 R CA 1.703 57.810 56.100 0.013 0.000 0.980 39 R CB -0.344 29.928 30.300 -0.046 0.000 0.879 39 R HN 0.099 8.226 8.270 -0.119 0.071 0.439 40 S N 0.322 116.023 115.700 0.000 0.000 2.460 40 S HA 0.147 4.620 4.470 0.005 0.000 0.211 40 S C -0.721 173.882 174.600 0.005 0.000 1.312 40 S CA -0.416 57.784 58.200 0.001 0.000 1.256 40 S CB 0.068 63.264 63.200 -0.007 0.000 1.086 40 S HN -0.108 8.193 8.310 -0.015 0.000 0.507 41 V N 1.417 121.337 119.914 0.011 0.000 3.483 41 V HA 0.086 4.213 4.120 0.011 0.000 0.301 41 V C -0.406 175.709 176.094 0.036 0.000 1.389 41 V CA -1.135 61.172 62.300 0.012 0.000 1.101 41 V CB -0.166 31.653 31.823 -0.006 0.000 0.971 41 V HN -0.399 7.749 8.190 0.014 0.051 0.434 42 S N -1.589 114.130 115.700 0.032 0.000 3.734 42 S HA -0.235 4.261 4.470 0.044 0.000 0.531 42 S C -0.146 174.517 174.600 0.104 0.000 0.757 42 S CA 0.820 59.056 58.200 0.059 0.000 1.388 42 S CB -1.254 61.986 63.200 0.067 0.000 0.878 42 S HN 0.064 8.318 8.310 0.019 0.068 0.735 43 G N 1.473 110.311 108.800 0.062 0.000 2.734 43 G HA2 -0.326 3.666 3.960 0.052 0.000 0.277 43 G HA3 -0.326 3.804 3.960 0.283 0.000 0.277 43 G C -2.389 172.404 174.900 -0.179 0.000 1.099 43 G CA 0.426 45.587 45.100 0.101 0.000 1.218 43 G HN 0.465 8.771 8.290 0.027 0.000 0.554 44 L N -3.651 117.355 121.223 -0.363 0.000 1.355 44 L HA -0.001 3.619 4.340 -1.199 0.000 0.124 44 L C -1.344 175.287 176.870 -0.399 0.000 1.354 44 L CA 1.196 55.599 54.840 -0.729 0.000 1.228 44 L CB 1.286 42.903 42.059 -0.736 0.000 2.529 44 L HN -0.330 7.781 8.230 -0.199 0.000 0.476 45 N N 0.685 119.317 118.700 -0.114 0.000 2.292 45 N HA -0.263 4.856 4.740 0.433 -0.120 0.258 45 N C 0.497 176.016 175.510 0.014 0.000 1.261 45 N CA 1.392 54.505 53.050 0.106 0.000 0.845 45 N CB -0.314 38.223 38.487 0.085 0.000 1.064 45 N HN -0.265 8.059 8.380 -0.093 0.000 0.471 46 D N -2.218 118.241 120.400 0.098 0.000 3.000 46 D HA -0.344 4.356 4.640 0.101 0.000 0.201 46 D C -1.064 175.186 176.300 -0.084 0.000 1.381 46 D CA 3.005 57.026 54.000 0.035 0.000 2.051 46 D CB -0.378 40.437 40.800 0.026 0.000 1.331 46 D HN 0.533 9.095 8.370 0.322 0.000 0.502 47 V N -2.323 117.465 119.914 -0.209 0.000 2.302 47 V HA 0.023 4.155 4.120 -0.205 -0.135 0.244 47 V C -1.118 174.732 176.094 -0.407 0.000 1.160 47 V CA 0.205 62.322 62.300 -0.304 0.000 1.127 47 V CB -1.351 30.235 31.823 -0.396 0.000 1.253 47 V HN -0.452 7.504 8.190 -0.218 0.103 0.496 48 V N 4.416 124.162 119.914 -0.279 0.000 2.735 48 V HA 0.302 4.253 4.120 -0.282 0.000 0.276 48 V C -1.960 174.075 176.094 -0.099 0.000 1.083 48 V CA 0.112 62.238 62.300 -0.290 0.000 0.923 48 V CB 0.795 32.280 31.823 -0.564 0.000 1.053 48 V HN 0.017 8.382 8.190 -0.159 -0.270 0.471 49 S N 6.114 121.803 115.700 -0.019 0.000 3.792 49 S HA 0.200 4.684 4.470 0.023 0.000 0.229 49 S C -0.946 173.686 174.600 0.052 0.000 1.118 49 S CA 0.507 58.725 58.200 0.031 0.000 0.877 49 S CB 2.027 65.264 63.200 0.062 0.000 1.077 49 S HN -0.142 8.165 8.310 -0.005 0.000 0.546 50 S N 3.289 119.047 115.700 0.096 0.000 2.480 50 S HA 0.349 5.116 4.470 0.021 -0.284 0.286 50 S C -1.230 173.552 174.600 0.304 0.000 1.180 50 S CA -0.738 57.522 58.200 0.100 0.000 1.075 50 S CB 1.252 64.410 63.200 -0.071 0.000 0.996 50 S HN -0.223 8.164 8.310 0.128 0.000 0.487 51 V N 2.440 122.526 119.914 0.286 0.000 3.078 51 V HA 0.590 5.142 4.120 0.464 -0.154 0.311 51 V C -1.195 175.092 176.094 0.321 0.000 1.138 51 V CA -2.273 60.230 62.300 0.339 0.000 1.007 51 V CB 4.365 36.315 31.823 0.212 0.000 1.045 51 V HN 0.238 8.421 8.190 0.196 0.124 0.432 52 K N 2.265 122.833 120.400 0.280 0.000 2.545 52 K HA 0.544 5.142 4.320 0.150 -0.188 0.252 52 K C -1.377 175.262 176.600 0.066 0.000 0.948 52 K CA -1.288 55.087 56.287 0.147 0.000 0.827 52 K CB 2.918 35.439 32.500 0.035 0.000 1.128 52 K HN 0.239 8.690 8.250 0.335 0.000 0.429 53 V N 3.686 123.623 119.914 0.039 0.000 2.644 53 V HA 0.172 4.293 4.120 0.002 0.000 0.295 53 V C 0.670 176.731 176.094 -0.054 0.000 1.053 53 V CA -1.145 61.157 62.300 0.003 0.000 0.987 53 V CB 0.847 32.689 31.823 0.031 0.000 1.006 53 V HN 0.121 8.236 8.190 0.055 0.107 0.472 54 G N 3.071 111.817 108.800 -0.090 0.000 2.599 54 G HA2 0.293 4.177 3.960 -0.135 0.000 0.264 54 G HA3 0.293 4.214 3.960 -0.135 -0.042 0.264 54 G C -2.196 172.676 174.900 -0.047 0.000 1.200 54 G CA -2.045 42.990 45.100 -0.109 0.000 0.896 54 G HN -0.028 8.214 8.290 -0.081 0.000 0.536 55 P HA 0.053 4.578 4.420 -0.015 -0.114 0.277 55 P C -0.574 176.727 177.300 0.000 0.000 1.271 55 P CA -1.034 62.055 63.100 -0.019 0.000 0.795 55 P CB 1.489 33.175 31.700 -0.023 0.000 1.101 56 N N -3.408 115.299 118.700 0.012 0.000 2.666 56 N HA -0.455 4.313 4.740 0.047 0.000 0.248 56 N C -1.323 174.227 175.510 0.067 0.000 1.118 56 N CA 1.854 54.929 53.050 0.042 0.000 0.722 56 N CB -0.075 38.436 38.487 0.040 0.000 1.050 56 N HN 0.466 8.847 8.380 0.001 0.000 0.550 57 T N -1.458 113.131 114.554 0.058 0.000 2.887 57 T HA 0.301 4.712 4.350 0.102 0.000 0.292 57 T C -2.552 172.215 174.700 0.111 0.000 1.087 57 T CA -0.508 61.641 62.100 0.082 0.000 1.009 57 T CB 3.804 72.700 68.868 0.047 0.000 1.203 57 T HN -0.645 7.573 8.240 0.036 0.044 0.518 58 K N 1.718 122.215 120.400 0.161 0.000 2.664 58 K HA 0.459 5.106 4.320 0.175 -0.222 0.234 58 K C -1.934 174.870 176.600 0.341 0.000 0.980 58 K CA -1.019 55.416 56.287 0.246 0.000 0.996 58 K CB 2.567 35.247 32.500 0.301 0.000 1.190 58 K HN 0.191 8.454 8.250 0.155 0.079 0.479 59 A N 5.765 128.687 122.820 0.171 0.000 2.289 59 A HA 0.622 5.122 4.320 0.018 -0.170 0.298 59 A C -1.384 176.108 177.584 -0.154 0.000 1.208 59 A CA -1.591 50.468 52.037 0.036 0.000 0.845 59 A CB 1.587 20.618 19.000 0.051 0.000 1.125 59 A HN 0.387 8.612 8.150 0.124 0.000 0.517 60 F N 2.466 122.516 119.950 0.167 0.000 2.427 60 F HA 0.675 5.407 4.527 0.043 -0.179 0.348 60 F C -0.362 175.553 175.800 0.191 0.000 1.125 60 F CA -2.767 55.308 58.000 0.125 0.000 0.989 60 F CB 1.447 40.545 39.000 0.164 0.000 1.165 60 F HN 0.086 8.091 8.300 -0.490 0.000 0.442 61 I N -3.069 117.486 120.570 -0.024 0.000 2.428 61 I HA 0.640 5.164 4.170 0.360 -0.138 0.296 61 I C -1.779 174.338 176.117 0.000 0.000 0.985 61 I CA -1.698 59.690 61.300 0.148 0.000 1.260 61 I CB 2.191 40.259 38.000 0.114 0.000 1.389 61 I HN -0.042 8.126 8.210 -0.070 0.000 0.484 62 F N 4.028 124.070 119.950 0.154 0.000 2.366 62 F HA 0.499 5.291 4.527 0.181 -0.156 0.366 62 F C -0.592 175.280 175.800 0.120 0.000 1.096 62 F CA -2.039 56.058 58.000 0.162 0.000 1.060 62 F CB 0.755 39.861 39.000 0.177 0.000 1.282 62 F HN 0.157 8.859 8.300 0.671 0.000 0.450 63 K N 3.146 123.653 120.400 0.177 0.000 2.561 63 K HA -0.312 4.090 4.320 0.138 0.000 0.280 63 K C 0.020 176.708 176.600 0.148 0.000 0.975 63 K CA 1.728 58.094 56.287 0.132 0.000 1.024 63 K CB 0.605 33.141 32.500 0.060 0.000 0.883 63 K HN -0.273 8.028 8.250 0.084 0.000 0.496 64 D N 2.009 122.479 120.400 0.118 0.000 10.807 64 D HA -0.382 4.295 4.640 0.061 0.000 0.359 64 D C -1.462 174.894 176.300 0.094 0.000 3.110 64 D CA 1.852 55.905 54.000 0.089 0.000 2.589 64 D CB 0.735 41.587 40.800 0.085 0.000 1.188 64 D HN -0.058 8.380 8.370 0.114 0.000 0.949 65 D N -0.904 119.526 120.400 0.050 0.000 2.601 65 D HA -0.287 4.335 4.640 -0.030 0.000 0.229 65 D C 1.391 177.758 176.300 0.112 0.000 1.140 65 D CA 2.311 56.334 54.000 0.038 0.000 0.862 65 D CB 0.339 41.160 40.800 0.035 0.000 1.192 65 D HN 0.264 8.655 8.370 0.035 0.000 0.480 66 R N 3.636 124.193 120.500 0.095 0.000 2.261 66 R HA -0.312 4.073 4.340 0.074 0.000 0.236 66 R C 0.264 176.614 176.300 0.083 0.000 1.141 66 R CA 2.710 58.833 56.100 0.039 0.000 1.001 66 R CB -0.339 29.924 30.300 -0.060 0.000 0.866 66 R HN -0.039 8.275 8.270 0.073 0.000 0.468 67 F N -3.643 116.248 119.950 -0.098 0.000 2.206 67 F HA -0.020 4.430 4.527 -0.129 0.000 0.298 67 F C -0.018 175.772 175.800 -0.016 0.000 1.090 67 F CA 1.148 59.095 58.000 -0.088 0.000 1.323 67 F CB 0.430 39.378 39.000 -0.088 0.000 1.028 67 F HN 0.044 8.425 8.300 0.233 0.059 0.492 68 N N -4.521 114.268 118.700 0.149 0.000 2.774 68 N HA 0.146 4.915 4.740 0.048 0.000 0.264 68 N C -1.058 174.524 175.510 0.121 0.000 1.415 68 N CA -0.844 52.260 53.050 0.090 0.000 0.815 68 N CB 3.628 42.163 38.487 0.079 0.000 1.514 68 N HN -0.565 7.831 8.380 0.187 0.096 0.523 69 G N -0.368 108.493 108.800 0.101 0.000 2.637 69 G HA2 -0.246 3.753 3.960 0.065 0.000 0.211 69 G HA3 -0.246 4.030 3.960 0.118 -0.245 0.211 69 G C -2.115 172.842 174.900 0.095 0.000 1.213 69 G CA -0.141 45.017 45.100 0.097 0.000 1.207 69 G HN 0.002 8.339 8.290 0.078 0.000 0.559 70 N N 0.899 119.664 118.700 0.109 0.000 2.610 70 N HA 0.403 5.152 4.740 0.015 0.000 0.264 70 N C -2.673 172.856 175.510 0.032 0.000 1.348 70 N CA -1.258 51.796 53.050 0.006 0.000 0.819 70 N CB 3.409 41.825 38.487 -0.118 0.000 1.521 70 N HN -0.231 8.235 8.380 0.143 0.000 0.497 71 F N -2.369 117.502 119.950 -0.131 0.000 2.563 71 F HA 0.802 4.942 4.527 -0.897 -0.151 0.316 71 F C -1.761 173.784 175.800 -0.425 0.000 1.076 71 F CA -1.909 55.731 58.000 -0.600 0.000 0.921 71 F CB 3.101 41.674 39.000 -0.712 0.000 1.209 71 F HN 0.055 7.906 8.300 -0.747 0.000 0.462 72 I N -4.412 116.001 120.570 -0.261 0.000 2.802 72 I HA 0.513 4.646 4.170 -0.063 0.000 0.298 72 I C -2.442 173.686 176.117 0.017 0.000 1.176 72 I CA -1.575 59.670 61.300 -0.092 0.000 1.025 72 I CB 4.383 42.305 38.000 -0.129 0.000 1.243 72 I HN 0.631 8.527 8.210 -0.523 0.000 0.424 73 R N 1.622 122.182 120.500 0.101 0.000 2.532 73 R HA 0.233 4.674 4.340 0.169 0.000 0.295 73 R C -1.270 175.067 176.300 0.062 0.000 0.968 73 R CA -1.476 54.703 56.100 0.131 0.000 0.916 73 R CB 1.640 32.036 30.300 0.161 0.000 1.124 73 R HN 0.131 8.458 8.270 0.093 0.000 0.463 74 L N 3.834 125.095 121.223 0.062 0.000 2.442 74 L HA 0.312 4.671 4.340 0.031 0.000 0.261 74 L C -1.303 175.606 176.870 0.065 0.000 1.000 74 L CA -1.053 53.815 54.840 0.047 0.000 0.882 74 L CB 2.101 44.181 42.059 0.035 0.000 1.207 74 L HN 0.378 8.568 8.230 0.076 0.085 0.443 75 E N 3.115 123.339 120.200 0.040 0.000 2.391 75 E HA -0.070 4.412 4.350 0.068 -0.091 0.255 75 E C -0.279 176.326 176.600 0.007 0.000 1.187 75 E CA -0.565 55.849 56.400 0.023 0.000 0.941 75 E CB 0.849 30.519 29.700 -0.049 0.000 1.010 75 E HN 0.082 8.456 8.360 0.023 0.000 0.458 76 E N -1.747 118.452 120.200 -0.001 0.000 9.193 76 E HA -0.459 3.889 4.350 -0.002 0.000 0.365 76 E C -1.292 175.311 176.600 0.005 0.000 1.429 76 E CA 0.522 56.919 56.400 -0.006 0.000 2.483 76 E CB -0.946 28.738 29.700 -0.026 0.000 1.074 76 E HN -0.077 8.282 8.360 -0.001 0.000 0.411 77 S N 0.619 116.316 115.700 -0.005 0.000 2.650 77 S HA -0.162 4.412 4.470 -0.009 -0.109 0.251 77 S C 0.053 174.658 174.600 0.007 0.000 1.325 77 S CA 0.708 58.904 58.200 -0.007 0.000 0.967 77 S CB 1.013 64.200 63.200 -0.022 0.000 1.000 77 S HN 0.078 8.382 8.310 -0.011 0.000 0.584 78 S N -3.701 112.009 115.700 0.016 0.000 2.633 78 S HA 0.018 4.504 4.470 0.026 0.000 0.271 78 S C -2.281 172.355 174.600 0.061 0.000 1.112 78 S CA -0.090 58.130 58.200 0.033 0.000 0.828 78 S CB 1.523 64.744 63.200 0.035 0.000 1.086 78 S HN -0.044 8.271 8.310 0.009 0.000 0.461 79 Q N 1.688 121.532 119.800 0.073 0.000 2.695 79 Q HA 0.264 4.849 4.340 0.179 -0.137 0.246 79 Q C -0.882 175.170 176.000 0.086 0.000 0.961 79 Q CA -0.352 55.527 55.803 0.127 0.000 0.708 79 Q CB 2.169 30.995 28.738 0.146 0.000 1.282 79 Q HN 0.342 8.644 8.270 0.053 0.000 0.482 80 V N 9.580 129.551 119.914 0.095 0.000 2.096 80 V HA 0.221 4.355 4.120 0.024 0.000 0.259 80 V C -0.308 175.791 176.094 0.009 0.000 1.420 80 V CA -1.816 60.513 62.300 0.048 0.000 1.336 80 V CB -2.656 29.205 31.823 0.062 0.000 1.394 80 V HN 0.554 8.825 8.190 0.135 0.000 0.494 81 T N 3.806 118.313 114.554 -0.079 0.000 2.803 81 T HA -0.292 3.847 4.350 -0.351 0.000 0.269 81 T C -1.284 173.341 174.700 -0.124 0.000 1.052 81 T CA 2.536 64.496 62.100 -0.233 0.000 1.136 81 T CB 0.594 69.264 68.868 -0.331 0.000 0.864 81 T HN -0.446 7.712 8.240 -0.063 0.044 0.467 82 D N -3.153 117.207 120.400 -0.066 0.000 2.619 82 D HA 0.252 4.875 4.640 -0.029 0.000 0.241 82 D C -1.687 174.609 176.300 -0.006 0.000 1.087 82 D CA 0.030 54.010 54.000 -0.034 0.000 0.851 82 D CB 2.827 43.604 40.800 -0.038 0.000 1.474 82 D HN -0.326 7.993 8.370 -0.057 0.017 0.478 83 L N 0.929 122.157 121.223 0.009 0.000 3.267 83 L HA 0.410 4.761 4.340 0.018 0.000 0.289 83 L C 0.696 177.579 176.870 0.022 0.000 1.260 83 L CA -0.432 54.421 54.840 0.022 0.000 1.034 83 L CB 0.028 42.110 42.059 0.039 0.000 1.413 83 L HN 0.255 8.491 8.230 0.010 0.000 0.594 84 T N -1.390 113.172 114.554 0.013 0.000 2.720 84 T HA -0.285 4.117 4.350 0.021 -0.039 0.268 84 T C 1.717 176.424 174.700 0.011 0.000 1.037 84 T CA 4.254 66.362 62.100 0.013 0.000 1.144 84 T CB -1.060 67.811 68.868 0.005 0.000 0.864 84 T HN 0.112 8.297 8.240 0.006 0.059 0.444 85 T N -0.609 113.949 114.554 0.005 0.000 2.833 85 T HA -0.185 4.165 4.350 0.001 0.000 0.269 85 T C 1.745 176.448 174.700 0.005 0.000 1.054 85 T CA 2.470 64.571 62.100 0.002 0.000 1.135 85 T CB -0.227 68.638 68.868 -0.004 0.000 0.869 85 T HN -0.192 8.050 8.240 0.003 0.000 0.466 86 R N 0.457 120.964 120.500 0.012 0.000 2.073 86 R HA -0.149 4.195 4.340 0.006 0.000 0.229 86 R C -0.823 175.494 176.300 0.028 0.000 1.120 86 R CA 1.795 57.906 56.100 0.018 0.000 0.967 86 R CB 0.548 30.867 30.300 0.031 0.000 0.862 86 R HN -0.316 7.840 8.270 0.014 0.123 0.436 87 N N -3.398 115.323 118.700 0.035 0.000 3.804 87 N HA -0.068 4.691 4.740 0.031 0.000 0.127 87 N C -1.735 173.803 175.510 0.046 0.000 1.217 87 N CA -0.026 53.049 53.050 0.041 0.000 1.795 87 N CB -0.073 38.447 38.487 0.056 0.000 1.663 87 N HN -0.385 8.015 8.380 0.034 0.000 0.723 88 L N 0.062 121.305 121.223 0.034 0.000 2.826 88 L HA -0.379 3.977 4.340 0.026 0.000 0.520 88 L C -2.144 174.752 176.870 0.043 0.000 1.002 88 L CA 0.999 55.860 54.840 0.034 0.000 1.275 88 L CB 0.463 42.544 42.059 0.037 0.000 1.319 88 L HN 0.045 8.291 8.230 0.026 0.000 0.648 89 N N 1.256 119.977 118.700 0.035 0.000 2.239 89 N HA -0.259 4.504 4.740 0.039 0.000 0.225 89 N C -0.524 175.017 175.510 0.051 0.000 1.283 89 N CA 0.519 53.592 53.050 0.040 0.000 0.868 89 N CB 0.467 38.974 38.487 0.034 0.000 1.098 89 N HN 0.044 8.440 8.380 0.027 0.000 0.436 90 D N -1.526 118.902 120.400 0.045 0.000 10.532 90 D HA -0.458 4.335 4.640 -0.016 -0.162 0.323 90 D C -0.297 176.046 176.300 0.072 0.000 3.008 90 D CA 2.147 56.167 54.000 0.034 0.000 2.668 90 D CB 0.050 40.887 40.800 0.062 0.000 1.147 90 D HN -0.215 8.176 8.370 0.037 0.000 0.894 91 A N -1.351 121.524 122.820 0.093 0.000 3.115 91 A HA -0.414 4.258 4.320 0.587 0.000 0.255 91 A C -0.717 177.100 177.584 0.389 0.000 1.380 91 A CA 0.864 53.087 52.037 0.311 0.000 0.806 91 A CB -1.074 18.039 19.000 0.188 0.000 1.044 91 A HN 0.240 8.374 8.150 -0.027 0.000 0.589 92 I N -2.996 117.786 120.570 0.353 0.000 2.139 92 I HA -0.501 3.791 4.170 0.203 0.000 0.211 92 I C -0.742 175.631 176.117 0.427 0.000 1.000 92 I CA 2.515 64.013 61.300 0.329 0.000 1.327 92 I CB 0.814 38.951 38.000 0.227 0.000 1.052 92 I HN -0.374 7.920 8.210 0.140 0.000 0.385 93 S N -4.642 111.418 115.700 0.601 0.000 7.214 93 S HA 0.002 4.355 4.470 -0.194 0.000 0.053 93 S C -1.827 172.857 174.600 0.139 0.000 1.473 93 S CA 0.393 58.673 58.200 0.134 0.000 1.050 93 S CB 0.514 63.810 63.200 0.160 0.000 1.190 93 S HN -0.016 8.852 8.310 0.931 0.000 0.542 94 S N 0.210 116.099 115.700 0.316 0.000 2.546 94 S HA 0.538 5.337 4.470 0.324 -0.134 0.274 94 S C -2.020 172.806 174.600 0.377 0.000 1.121 94 S CA -0.124 58.268 58.200 0.320 0.000 0.887 94 S CB 3.336 66.678 63.200 0.236 0.000 1.094 94 S HN -0.592 7.918 8.310 0.333 0.000 0.474 95 I N -2.321 118.438 120.570 0.314 0.000 2.533 95 I HA 0.532 4.896 4.170 0.323 0.000 0.290 95 I C -2.016 174.241 176.117 0.234 0.000 1.056 95 I CA -0.945 60.520 61.300 0.275 0.000 1.057 95 I CB 3.368 41.491 38.000 0.204 0.000 1.240 95 I HN 0.542 8.917 8.210 0.276 0.000 0.423 96 I N 3.374 124.092 120.570 0.247 0.000 2.646 96 I HA 0.427 4.704 4.170 0.178 0.000 0.299 96 I C -1.295 174.907 176.117 0.141 0.000 1.036 96 I CA -1.759 59.666 61.300 0.209 0.000 1.074 96 I CB 4.272 42.454 38.000 0.304 0.000 1.258 96 I HN 0.313 8.684 8.210 0.269 0.000 0.430 97 V N 1.017 121.015 119.914 0.140 0.000 2.378 97 V HA 0.432 4.611 4.120 0.099 0.000 0.288 97 V C -2.252 173.921 176.094 0.132 0.000 1.016 97 V CA -2.684 59.686 62.300 0.116 0.000 0.840 97 V CB 0.368 32.252 31.823 0.102 0.000 0.994 97 V HN 0.104 8.380 8.190 0.144 0.000 0.431 98 A N 8.248 131.155 122.820 0.146 0.000 2.408 98 A HA 0.508 4.892 4.320 0.106 0.000 0.295 98 A C -1.514 176.148 177.584 0.129 0.000 1.040 98 A CA -1.045 51.070 52.037 0.130 0.000 0.707 98 A CB 3.082 22.162 19.000 0.133 0.000 1.235 98 A HN 0.392 8.636 8.150 0.156 0.000 0.418 99 T N 0.614 115.226 114.554 0.097 0.000 2.788 99 T HA -0.131 4.298 4.350 0.132 0.000 0.287 99 T C -0.487 174.301 174.700 0.147 0.000 1.007 99 T CA -0.910 61.258 62.100 0.113 0.000 1.005 99 T CB 0.785 69.697 68.868 0.074 0.000 1.012 99 T HN -0.118 8.166 8.240 0.074 0.000 0.530 100 F N 1.350 121.313 119.950 0.022 0.000 2.399 100 F HA 0.027 4.559 4.527 0.009 0.000 0.342 100 F C -0.382 175.422 175.800 0.007 0.000 1.106 100 F CA 0.801 58.809 58.000 0.013 0.000 1.196 100 F CB 0.818 39.826 39.000 0.014 0.000 1.163 100 F HN 0.159 8.627 8.300 0.279 0.000 0.547 101 E N 4.072 123.653 120.200 -1.032 0.000 2.407 101 E HA 0.121 4.029 4.350 -0.737 0.000 0.279 101 E C -1.859 174.258 176.600 -0.804 0.000 1.012 101 E CA -1.068 54.862 56.400 -0.784 0.000 0.800 101 E CB 2.781 32.287 29.700 -0.323 0.000 1.276 101 E HN -0.267 7.483 8.360 -1.016 0.000 0.452 102 S N 2.231 117.628 115.700 -0.505 0.000 2.553 102 S HA -0.141 4.166 4.470 -0.272 0.000 0.293 102 S C 0.133 174.617 174.600 -0.193 0.000 1.296 102 S CA 0.212 58.241 58.200 -0.285 0.000 1.046 102 S CB 0.640 63.748 63.200 -0.153 0.000 0.810 102 S HN -0.250 7.816 8.310 -0.406 0.000 0.505 103 A N 0.000 122.762 122.820 -0.097 0.000 2.254 103 A HA 0.000 4.292 4.320 -0.046 0.000 0.244 103 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 103 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 103 A HN 0.000 8.113 8.150 -0.061 0.000 0.486