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 1tz1_1_A DATA FIRST_RESID 775 DATA SEQUENCE GAMGSIFTLL VEKVWNFDDL IMAINSKISN THNNNISPIT KIKYQDEDGD DATA SEQUENCE FVVLGSDEDW NVAKEMLAEN NEKFLNIRLY 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 775 G HA2 0.000 nan 3.960 nan 0.000 0.244 775 G HA3 0.000 3.914 3.960 -0.077 0.000 0.244 775 G C 0.000 174.859 174.900 -0.068 0.000 0.946 775 G CA 0.000 45.063 45.100 -0.061 0.000 0.502 776 A N 1.284 124.072 122.820 -0.054 0.000 2.275 776 A HA 0.214 4.508 4.320 -0.044 0.000 0.212 776 A C 0.545 178.091 177.584 -0.064 0.000 1.201 776 A CA 0.425 52.433 52.037 -0.048 0.000 0.843 776 A CB 0.121 19.104 19.000 -0.030 0.000 0.873 776 A HN -0.024 8.098 8.150 -0.046 0.000 0.492 777 M N -1.349 118.202 119.600 -0.082 0.000 2.429 777 M HA -0.022 4.416 4.480 -0.071 0.000 0.265 777 M C 0.363 176.588 176.300 -0.125 0.000 1.120 777 M CA -0.119 55.127 55.300 -0.089 0.000 1.173 777 M CB 0.623 33.173 32.600 -0.083 0.000 1.343 777 M HN -0.406 7.763 8.290 -0.084 0.070 0.464 778 G N -1.389 107.309 108.800 -0.170 0.000 3.436 778 G HA2 -0.170 3.605 3.960 -0.309 0.000 0.685 778 G HA3 -0.170 3.648 3.960 -0.237 0.000 0.685 778 G C -1.078 173.676 174.900 -0.243 0.000 1.039 778 G CA -0.177 44.777 45.100 -0.243 0.000 0.879 778 G HN 0.082 8.277 8.290 -0.159 0.000 0.478 779 S N 1.821 117.341 115.700 -0.301 0.000 2.634 779 S HA 0.346 4.662 4.470 -0.257 0.000 0.296 779 S C -1.279 173.100 174.600 -0.367 0.000 1.104 779 S CA -1.021 56.984 58.200 -0.323 0.000 0.920 779 S CB 2.522 65.494 63.200 -0.381 0.000 1.111 779 S HN -0.132 7.978 8.310 -0.334 0.000 0.493 780 I N -1.260 119.107 120.570 -0.338 0.000 3.067 780 I HA 0.797 5.172 4.170 -0.150 -0.294 0.312 780 I C -0.464 175.486 176.117 -0.279 0.000 1.073 780 I CA -1.656 59.527 61.300 -0.194 0.000 1.016 780 I CB 2.892 40.897 38.000 0.009 0.000 1.227 780 I HN 0.064 8.080 8.210 -0.323 0.000 0.456 781 F N 2.842 122.840 119.950 0.080 0.000 2.931 781 F HA 0.251 4.804 4.527 0.044 0.000 0.375 781 F C -1.212 174.650 175.800 0.104 0.000 1.243 781 F CA -1.183 56.858 58.000 0.069 0.000 1.206 781 F CB 2.543 41.575 39.000 0.053 0.000 1.643 781 F HN -0.045 8.479 8.300 0.230 -0.086 0.593 782 T N 4.361 119.082 114.554 0.278 0.000 2.811 782 T HA 0.385 5.122 4.350 0.250 -0.237 0.309 782 T C -0.346 174.452 174.700 0.163 0.000 1.005 782 T CA -0.458 61.762 62.100 0.200 0.000 0.955 782 T CB 0.016 68.941 68.868 0.096 0.000 0.970 782 T HN -0.288 8.095 8.240 0.239 0.000 0.496 783 L N 4.262 125.628 121.223 0.238 0.000 2.464 783 L HA 0.598 5.043 4.340 0.176 0.000 0.264 783 L C -1.884 175.228 176.870 0.404 0.000 1.062 783 L CA -1.763 53.225 54.840 0.247 0.000 0.935 783 L CB 1.694 43.889 42.059 0.227 0.000 1.603 783 L HN -0.006 8.386 8.230 0.270 0.000 0.528 784 L N -0.621 120.791 121.223 0.316 0.000 2.316 784 L HA 0.264 4.752 4.340 0.245 0.000 0.280 784 L C -0.962 175.768 176.870 -0.232 0.000 1.006 784 L CA -0.830 54.116 54.840 0.176 0.000 0.836 784 L CB 1.737 43.911 42.059 0.192 0.000 1.221 784 L HN -0.145 8.242 8.230 0.262 0.000 0.418 785 V N 3.206 122.924 119.914 -0.327 0.000 2.834 785 V HA 0.290 3.208 4.120 -2.003 0.000 0.313 785 V C -1.679 173.917 176.094 -0.832 0.000 1.060 785 V CA -2.353 59.466 62.300 -0.802 0.000 0.989 785 V CB 1.921 33.785 31.823 0.067 0.000 1.041 785 V HN -0.087 8.023 8.190 -0.132 0.000 0.459 786 E N 0.646 120.119 120.200 -1.211 0.000 2.254 786 E HA 0.141 4.185 4.350 -0.511 0.000 0.258 786 E C -0.343 176.030 176.600 -0.379 0.000 1.033 786 E CA -1.785 54.207 56.400 -0.681 0.000 0.893 786 E CB 2.799 32.118 29.700 -0.635 0.000 1.204 786 E HN 0.112 7.214 8.360 -2.097 0.000 0.425 787 K N 1.040 121.290 120.400 -0.250 0.000 2.665 787 K HA -0.045 4.125 4.320 -0.251 0.000 0.214 787 K C -0.620 175.915 176.600 -0.108 0.000 1.032 787 K CA 1.187 57.358 56.287 -0.193 0.000 1.198 787 K CB -0.441 31.965 32.500 -0.158 0.000 0.941 787 K HN 0.264 8.375 8.250 -0.232 0.000 0.491 788 V N -4.086 115.811 119.914 -0.028 0.000 3.294 788 V HA 0.189 4.332 4.120 0.037 0.000 0.255 788 V C -1.008 175.243 176.094 0.262 0.000 1.528 788 V CA 0.307 62.662 62.300 0.092 0.000 1.086 788 V CB 0.995 32.889 31.823 0.119 0.000 0.906 788 V HN -0.570 7.448 8.190 -0.060 0.137 0.433 789 W N 2.834 124.165 121.300 0.052 0.000 2.443 789 W HA -0.131 4.620 4.660 0.152 0.000 0.335 789 W C -0.670 176.057 176.519 0.347 0.000 1.382 789 W CA 0.592 58.055 57.345 0.197 0.000 1.305 789 W CB -0.292 29.354 29.460 0.309 0.000 1.283 789 W HN -0.676 7.704 8.180 0.334 0.000 0.567 790 N N 2.351 121.330 118.700 0.465 0.000 2.458 790 N HA 0.003 5.069 4.740 0.544 0.000 0.271 790 N C 0.755 176.575 175.510 0.516 0.000 1.210 790 N CA -1.007 52.331 53.050 0.481 0.000 0.978 790 N CB 1.483 40.123 38.487 0.254 0.000 1.206 790 N HN -0.270 8.284 8.380 0.290 0.000 0.536 791 F N 0.708 120.871 119.950 0.356 0.000 2.236 791 F HA -0.448 3.777 4.527 -0.503 0.000 0.302 791 F C 0.619 176.353 175.800 -0.110 0.000 1.073 791 F CA 4.055 62.016 58.000 -0.065 0.000 1.336 791 F CB 0.295 39.289 39.000 -0.010 0.000 1.040 791 F HN -0.210 8.723 8.300 0.699 -0.213 0.507 792 D N -1.197 119.189 120.400 -0.023 0.000 2.077 792 D HA -0.362 4.141 4.640 -0.228 0.000 0.196 792 D C 1.764 177.908 176.300 -0.261 0.000 0.986 792 D CA 4.019 57.931 54.000 -0.148 0.000 0.829 792 D CB -0.598 40.189 40.800 -0.022 0.000 0.983 792 D HN 0.113 8.550 8.370 0.167 0.033 0.453 793 D N 0.731 121.007 120.400 -0.208 0.000 2.182 793 D HA -0.241 4.170 4.640 -0.382 0.000 0.201 793 D C 2.234 178.216 176.300 -0.530 0.000 0.986 793 D CA 2.893 56.659 54.000 -0.389 0.000 0.847 793 D CB -0.033 40.503 40.800 -0.440 0.000 0.942 793 D HN -0.184 8.137 8.370 -0.082 0.000 0.467 794 L N 0.604 121.595 121.223 -0.387 0.000 1.994 794 L HA -0.276 3.899 4.340 -0.274 0.000 0.208 794 L C 1.623 178.192 176.870 -0.501 0.000 1.071 794 L CA 3.135 57.718 54.840 -0.428 0.000 0.745 794 L CB -0.096 41.530 42.059 -0.720 0.000 0.892 794 L HN 0.132 8.103 8.230 -0.260 0.104 0.431 795 I N -2.011 118.184 120.570 -0.624 0.000 2.423 795 I HA -0.547 3.327 4.170 -0.494 0.000 0.254 795 I C 2.126 178.025 176.117 -0.363 0.000 1.151 795 I CA 2.736 63.720 61.300 -0.527 0.000 1.421 795 I CB -1.488 36.157 38.000 -0.593 0.000 1.079 795 I HN -0.209 7.550 8.210 -0.753 0.000 0.431 796 M N -0.825 118.559 119.600 -0.361 0.000 2.099 796 M HA -0.424 3.911 4.480 -0.241 0.000 0.262 796 M C 1.931 178.057 176.300 -0.289 0.000 1.067 796 M CA 4.180 59.301 55.300 -0.297 0.000 1.124 796 M CB -0.750 31.665 32.600 -0.309 0.000 1.353 796 M HN -0.433 7.467 8.290 -0.408 0.145 0.410 797 A N -0.098 122.514 122.820 -0.347 0.000 1.865 797 A HA -0.313 3.869 4.320 -0.231 0.000 0.217 797 A C 2.157 179.580 177.584 -0.269 0.000 1.191 797 A CA 3.042 54.918 52.037 -0.268 0.000 0.623 797 A CB -0.958 17.921 19.000 -0.202 0.000 0.826 797 A HN -0.586 7.304 8.150 -0.433 0.000 0.444 798 I N -2.323 118.069 120.570 -0.297 0.000 2.127 798 I HA -0.610 3.242 4.170 -0.531 0.000 0.241 798 I C 2.680 178.617 176.117 -0.299 0.000 1.075 798 I CA 4.076 65.162 61.300 -0.357 0.000 1.334 798 I CB -0.461 37.384 38.000 -0.259 0.000 1.040 798 I HN -0.415 7.621 8.210 -0.290 0.000 0.405 799 N N -0.618 117.945 118.700 -0.228 0.000 2.272 799 N HA -0.286 4.372 4.740 -0.136 0.000 0.185 799 N C 2.441 177.859 175.510 -0.152 0.000 1.014 799 N CA 2.976 55.925 53.050 -0.167 0.000 0.870 799 N CB -0.511 37.883 38.487 -0.157 0.000 0.975 799 N HN 0.162 8.282 8.380 -0.245 0.113 0.433 800 S N -2.024 113.570 115.700 -0.177 0.000 2.470 800 S HA -0.101 4.305 4.470 -0.107 0.000 0.225 800 S C 0.511 175.027 174.600 -0.141 0.000 1.006 800 S CA 2.323 60.440 58.200 -0.138 0.000 0.934 800 S CB 0.019 63.140 63.200 -0.132 0.000 0.778 800 S HN -0.196 7.834 8.310 -0.210 0.154 0.517 801 K N -1.354 118.907 120.400 -0.232 0.000 2.358 801 K HA 0.005 4.245 4.320 -0.133 0.000 0.197 801 K C 0.398 176.916 176.600 -0.136 0.000 1.025 801 K CA 0.594 56.727 56.287 -0.257 0.000 1.104 801 K CB 0.759 32.905 32.500 -0.590 0.000 0.855 801 K HN -0.270 7.637 8.250 -0.293 0.167 0.531 802 I N -6.223 114.284 120.570 -0.105 0.000 4.244 802 I HA 0.211 4.454 4.170 0.122 0.000 0.318 802 I C -0.174 175.941 176.117 -0.004 0.000 1.282 802 I CA -0.338 60.973 61.300 0.019 0.000 1.276 802 I CB 1.843 39.862 38.000 0.032 0.000 1.183 802 I HN -0.600 7.342 8.210 -0.150 0.179 0.431 803 S N -0.536 115.137 115.700 -0.044 0.000 2.441 803 S HA 0.198 4.646 4.470 -0.037 0.000 0.187 803 S C -1.175 173.388 174.600 -0.061 0.000 0.917 803 S CA 0.716 58.887 58.200 -0.048 0.000 1.078 803 S CB 1.077 64.245 63.200 -0.054 0.000 1.379 803 S HN -0.384 7.780 8.310 -0.071 0.103 0.399 804 N N 1.849 120.520 118.700 -0.048 0.000 2.239 804 N HA 0.046 4.758 4.740 -0.047 0.000 0.208 804 N C -0.751 174.751 175.510 -0.014 0.000 1.200 804 N CA 0.172 53.198 53.050 -0.040 0.000 0.895 804 N CB 0.879 39.341 38.487 -0.043 0.000 1.085 804 N HN 0.192 8.550 8.380 -0.037 0.000 0.500 805 T N 0.710 115.256 114.554 -0.012 0.000 2.817 805 T HA 0.043 4.414 4.350 0.035 0.000 0.293 805 T C -0.560 174.150 174.700 0.017 0.000 0.964 805 T CA 0.088 62.197 62.100 0.015 0.000 1.085 805 T CB 0.542 69.417 68.868 0.012 0.000 0.921 805 T HN -0.577 7.650 8.240 -0.022 0.000 0.502 806 H N 6.419 125.482 119.070 -0.012 0.000 2.685 806 H HA 0.136 4.685 4.556 -0.011 0.000 0.286 806 H C -1.200 174.123 175.328 -0.008 0.000 1.102 806 H CA 0.040 56.082 56.048 -0.011 0.000 1.254 806 H CB -0.015 29.740 29.762 -0.012 0.000 1.397 806 H HN 0.303 8.673 8.280 0.151 0.000 0.473 807 N N 6.255 125.028 118.700 0.122 0.000 2.984 807 N HA -0.038 4.770 4.740 0.113 0.000 0.235 807 N C -0.395 175.178 175.510 0.105 0.000 1.025 807 N CA 0.792 53.902 53.050 0.100 0.000 1.173 807 N CB 1.102 39.611 38.487 0.037 0.000 1.615 807 N HN 0.531 8.903 8.380 -0.012 0.000 0.560 808 N N -1.340 117.382 118.700 0.037 0.000 3.411 808 N HA 0.054 4.833 4.740 0.066 0.000 0.236 808 N C -1.219 174.282 175.510 -0.016 0.000 1.053 808 N CA 0.250 53.318 53.050 0.030 0.000 1.133 808 N CB 1.437 39.934 38.487 0.016 0.000 1.460 808 N HN 0.292 8.671 8.380 -0.003 0.000 0.724 809 N N -0.161 118.513 118.700 -0.042 0.000 2.249 809 N HA 0.246 4.938 4.740 -0.080 0.000 0.296 809 N C -1.563 173.898 175.510 -0.082 0.000 1.051 809 N CA -0.445 52.568 53.050 -0.062 0.000 0.815 809 N CB 1.618 40.085 38.487 -0.032 0.000 1.487 809 N HN -0.036 8.325 8.380 -0.031 0.000 0.475 810 I N -2.218 118.289 120.570 -0.106 0.000 2.957 810 I HA 0.368 4.493 4.170 -0.075 0.000 0.310 810 I C -1.012 175.066 176.117 -0.065 0.000 1.063 810 I CA -0.854 60.389 61.300 -0.095 0.000 1.033 810 I CB 2.127 40.043 38.000 -0.140 0.000 1.230 810 I HN 0.384 8.524 8.210 -0.116 0.000 0.447 811 S N 2.734 118.405 115.700 -0.048 0.000 2.652 811 S HA 0.321 4.771 4.470 -0.033 0.000 0.252 811 S C -2.267 172.316 174.600 -0.028 0.000 1.219 811 S CA -1.813 56.368 58.200 -0.032 0.000 1.151 811 S CB 0.639 63.827 63.200 -0.020 0.000 1.080 811 S HN 0.251 8.532 8.310 -0.047 0.000 0.481 812 P HA 0.112 4.508 4.420 -0.039 0.000 0.286 812 P C -1.856 175.433 177.300 -0.019 0.000 1.293 812 P CA -0.453 62.626 63.100 -0.035 0.000 0.770 812 P CB 0.836 32.508 31.700 -0.047 0.000 1.206 813 I N -5.716 114.840 120.570 -0.024 0.000 3.279 813 I HA 0.483 4.658 4.170 0.008 0.000 0.315 813 I C -1.494 174.615 176.117 -0.013 0.000 1.225 813 I CA -0.978 60.320 61.300 -0.004 0.000 0.947 813 I CB 3.074 41.083 38.000 0.015 0.000 1.293 813 I HN -0.497 7.687 8.210 -0.044 0.000 0.468 814 T N -3.600 110.969 114.554 0.025 0.000 3.507 814 T HA 0.073 4.416 4.350 -0.012 0.000 0.280 814 T C -0.080 174.705 174.700 0.141 0.000 0.976 814 T CA 0.024 62.158 62.100 0.057 0.000 1.096 814 T CB 0.800 69.722 68.868 0.091 0.000 1.168 814 T HN -0.298 7.967 8.240 0.042 0.000 0.463 815 K N 4.529 125.006 120.400 0.128 0.000 2.310 815 K HA 0.128 4.564 4.320 0.193 0.000 0.290 815 K C -0.351 176.336 176.600 0.145 0.000 1.077 815 K CA 0.032 56.406 56.287 0.146 0.000 0.922 815 K CB 0.118 32.680 32.500 0.103 0.000 1.057 815 K HN -0.208 8.099 8.250 0.095 0.000 0.479 816 I N -0.409 120.269 120.570 0.180 0.000 3.174 816 I HA 0.380 4.663 4.170 0.189 0.000 0.313 816 I C -2.087 174.194 176.117 0.273 0.000 1.155 816 I CA -2.576 58.843 61.300 0.197 0.000 0.977 816 I CB 2.934 41.029 38.000 0.159 0.000 1.248 816 I HN -0.089 8.248 8.210 0.210 0.000 0.453 817 K N -0.580 120.020 120.400 0.333 0.000 2.258 817 K HA 0.720 5.425 4.320 0.464 -0.106 0.236 817 K C -0.911 176.054 176.600 0.608 0.000 1.008 817 K CA -2.048 54.515 56.287 0.460 0.000 0.869 817 K CB 3.343 36.137 32.500 0.490 0.000 1.171 817 K HN 0.222 8.643 8.250 0.286 0.000 0.447 818 Y N -4.846 115.712 120.300 0.430 0.000 2.571 818 Y HA 0.369 5.349 4.550 0.457 -0.156 0.341 818 Y C -2.244 173.695 175.900 0.065 0.000 1.076 818 Y CA -2.328 55.975 58.100 0.340 0.000 1.029 818 Y CB 2.785 41.376 38.460 0.219 0.000 1.308 818 Y HN 0.002 8.569 8.280 0.479 0.000 0.461 819 Q N 2.323 121.882 119.800 -0.401 0.000 2.324 819 Q HA -0.161 3.496 4.340 -1.138 0.000 0.257 819 Q C -0.378 175.377 176.000 -0.407 0.000 1.080 819 Q CA 0.216 55.542 55.803 -0.795 0.000 0.907 819 Q CB 0.180 28.449 28.738 -0.781 0.000 1.274 819 Q HN 0.322 8.549 8.270 -0.072 0.000 0.434 820 D N 5.815 125.919 120.400 -0.493 0.000 2.414 820 D HA 0.002 4.545 4.640 -0.162 0.000 0.251 820 D C 0.583 176.807 176.300 -0.127 0.000 1.252 820 D CA -0.450 53.379 54.000 -0.286 0.000 0.999 820 D CB 2.401 43.019 40.800 -0.303 0.000 1.093 820 D HN -0.582 7.456 8.370 -0.553 0.000 0.515 821 E N -1.125 119.049 120.200 -0.043 0.000 2.330 821 E HA -0.008 4.326 4.350 -0.027 0.000 0.210 821 E C -0.837 175.743 176.600 -0.033 0.000 1.256 821 E CA 1.006 57.392 56.400 -0.023 0.000 1.346 821 E CB -1.073 28.632 29.700 0.009 0.000 1.308 821 E HN 0.235 8.588 8.360 -0.011 0.000 0.441 822 D N -0.797 119.567 120.400 -0.060 0.000 2.582 822 D HA 0.036 4.659 4.640 -0.029 0.000 0.246 822 D C -0.150 176.120 176.300 -0.050 0.000 1.334 822 D CA -0.081 53.892 54.000 -0.045 0.000 0.805 822 D CB -0.117 40.660 40.800 -0.039 0.000 1.087 822 D HN -0.855 7.332 8.370 -0.094 0.126 0.499 823 G N 1.029 109.786 108.800 -0.072 0.000 2.314 823 G HA2 -0.433 3.475 3.960 -0.087 0.000 0.292 823 G HA3 -0.433 3.506 3.960 -0.035 0.000 0.292 823 G C -1.277 173.589 174.900 -0.057 0.000 1.059 823 G CA 0.933 45.993 45.100 -0.066 0.000 0.982 823 G HN -0.296 7.944 8.290 -0.084 0.000 0.505 824 D N -1.612 118.721 120.400 -0.113 0.000 2.746 824 D HA 0.039 4.714 4.640 0.058 0.000 0.211 824 D C -1.618 174.619 176.300 -0.106 0.000 1.242 824 D CA -0.373 53.607 54.000 -0.033 0.000 0.790 824 D CB 2.360 43.170 40.800 0.016 0.000 1.744 824 D HN -0.735 7.526 8.370 -0.182 0.000 0.520 825 F N 2.307 122.245 119.950 -0.021 0.000 2.518 825 F HA 0.376 4.964 4.527 -0.138 -0.143 0.359 825 F C 0.392 176.143 175.800 -0.081 0.000 1.118 825 F CA 1.168 59.142 58.000 -0.042 0.000 1.287 825 F CB 0.639 39.706 39.000 0.111 0.000 1.132 825 F HN 0.338 8.930 8.300 0.487 0.000 0.587 826 V N -3.270 116.620 119.914 -0.040 0.000 3.156 826 V HA 0.405 4.538 4.120 0.022 0.000 0.311 826 V C -1.591 174.573 176.094 0.117 0.000 1.208 826 V CA -2.883 59.398 62.300 -0.033 0.000 1.063 826 V CB 2.503 34.238 31.823 -0.148 0.000 1.098 826 V HN 0.687 8.751 8.190 -0.209 0.000 0.452 827 V N -1.083 118.915 119.914 0.140 0.000 2.348 827 V HA 0.152 4.405 4.120 0.222 0.000 0.270 827 V C -0.740 175.517 176.094 0.270 0.000 1.037 827 V CA -1.818 60.595 62.300 0.189 0.000 0.872 827 V CB -1.259 30.619 31.823 0.091 0.000 1.002 827 V HN -0.047 8.196 8.190 0.090 0.000 0.464 828 L N 7.540 128.969 121.223 0.344 0.000 2.305 828 L HA 0.193 4.706 4.340 0.289 0.000 0.281 828 L C -0.108 176.803 176.870 0.067 0.000 1.085 828 L CA -0.428 54.556 54.840 0.241 0.000 0.813 828 L CB 1.482 43.620 42.059 0.132 0.000 1.157 828 L HN -0.486 7.964 8.230 0.366 0.000 0.436 829 G N 2.479 111.274 108.800 -0.008 0.000 2.499 829 G HA2 -0.156 3.756 3.960 -0.081 0.000 0.213 829 G HA3 -0.156 3.753 3.960 -0.086 0.000 0.213 829 G C -0.897 173.777 174.900 -0.376 0.000 1.230 829 G CA 1.483 46.513 45.100 -0.116 0.000 0.813 829 G HN 0.460 8.772 8.290 0.036 0.000 0.542 830 S N -2.823 112.611 115.700 -0.444 0.000 3.856 830 S HA 0.039 3.226 4.470 -2.139 0.000 0.290 830 S C -1.169 173.247 174.600 -0.306 0.000 1.095 830 S CA -0.492 57.143 58.200 -0.942 0.000 1.307 830 S CB 0.079 62.842 63.200 -0.729 0.000 1.721 830 S HN -0.860 7.318 8.310 -0.219 0.000 0.462 831 D N 0.990 121.333 120.400 -0.094 0.000 2.228 831 D HA -0.286 4.627 4.640 0.455 0.000 0.203 831 D C 1.372 177.761 176.300 0.148 0.000 0.988 831 D CA 3.246 57.367 54.000 0.201 0.000 0.864 831 D CB -0.128 40.768 40.800 0.162 0.000 0.928 831 D HN 0.302 8.553 8.370 -0.199 0.000 0.469 832 E N -1.316 118.911 120.200 0.044 0.000 2.001 832 E HA -0.320 4.054 4.350 0.039 0.000 0.195 832 E C 1.900 178.543 176.600 0.072 0.000 1.002 832 E CA 3.838 60.261 56.400 0.039 0.000 0.819 832 E CB -0.144 29.559 29.700 0.005 0.000 0.769 832 E HN -0.834 7.477 8.360 -0.024 0.035 0.454 833 D N -0.844 119.598 120.400 0.070 0.000 2.351 833 D HA -0.177 4.525 4.640 0.103 0.000 0.216 833 D C 1.676 178.078 176.300 0.170 0.000 0.968 833 D CA 3.242 57.303 54.000 0.102 0.000 0.899 833 D CB -0.356 40.501 40.800 0.094 0.000 0.907 833 D HN 0.198 8.583 8.370 0.024 0.000 0.514 834 W N 0.075 121.345 121.300 -0.050 0.000 2.481 834 W HA -0.221 4.388 4.660 -0.084 0.000 0.293 834 W C 0.617 177.138 176.519 0.003 0.000 1.201 834 W CA 1.697 59.034 57.345 -0.014 0.000 1.328 834 W CB 0.989 30.514 29.460 0.108 0.000 1.112 834 W HN -0.122 8.120 8.180 0.279 0.106 0.546 835 N N -1.003 117.686 118.700 -0.018 0.000 2.331 835 N HA -0.229 4.303 4.740 -0.346 0.000 0.180 835 N C 2.107 177.546 175.510 -0.119 0.000 1.019 835 N CA 3.223 56.175 53.050 -0.164 0.000 0.881 835 N CB 0.218 38.664 38.487 -0.067 0.000 0.972 835 N HN -0.153 8.116 8.380 0.118 0.182 0.435 836 V N 0.599 120.497 119.914 -0.027 0.000 2.302 836 V HA -0.320 3.789 4.120 -0.017 0.000 0.243 836 V C 1.250 177.352 176.094 0.012 0.000 1.036 836 V CA 4.181 66.482 62.300 0.003 0.000 1.020 836 V CB -0.189 31.664 31.823 0.050 0.000 0.657 836 V HN -0.150 8.026 8.190 0.022 0.027 0.453 837 A N -1.371 121.483 122.820 0.057 0.000 1.978 837 A HA -0.296 4.136 4.320 0.186 0.000 0.220 837 A C 1.753 179.334 177.584 -0.005 0.000 1.170 837 A CA 2.930 55.035 52.037 0.114 0.000 0.636 837 A CB -0.817 18.255 19.000 0.120 0.000 0.810 837 A HN -0.181 7.900 8.150 0.077 0.116 0.448 838 K N -1.518 118.759 120.400 -0.205 0.000 2.025 838 K HA -0.332 3.791 4.320 -0.329 0.000 0.207 838 K C 2.229 178.718 176.600 -0.185 0.000 1.049 838 K CA 3.607 59.691 56.287 -0.338 0.000 0.933 838 K CB -0.095 32.046 32.500 -0.599 0.000 0.714 838 K HN -0.398 7.686 8.250 -0.234 0.026 0.438 839 E N -1.531 118.585 120.200 -0.139 0.000 2.265 839 E HA -0.352 3.935 4.350 -0.105 0.000 0.196 839 E C 1.701 178.269 176.600 -0.053 0.000 0.996 839 E CA 2.555 58.901 56.400 -0.090 0.000 0.832 839 E CB -0.263 29.397 29.700 -0.067 0.000 0.756 839 E HN -0.718 7.555 8.360 -0.146 0.000 0.491 840 M N -1.894 117.691 119.600 -0.025 0.000 2.288 840 M HA -0.197 4.284 4.480 0.002 0.000 0.266 840 M C 0.829 177.129 176.300 -0.001 0.000 1.072 840 M CA 2.885 58.189 55.300 0.007 0.000 1.132 840 M CB 0.367 33.002 32.600 0.057 0.000 1.386 840 M HN -0.721 7.405 8.290 -0.026 0.148 0.432 841 L N -1.763 119.450 121.223 -0.016 0.000 2.027 841 L HA -0.207 4.134 4.340 0.002 0.000 0.206 841 L C 1.725 178.558 176.870 -0.061 0.000 1.074 841 L CA 2.253 57.076 54.840 -0.027 0.000 0.745 841 L CB 0.346 42.380 42.059 -0.041 0.000 0.898 841 L HN -0.709 7.393 8.230 -0.030 0.110 0.433 842 A N -3.075 119.694 122.820 -0.085 0.000 2.235 842 A HA -0.113 4.149 4.320 -0.097 0.000 0.208 842 A C 0.936 178.482 177.584 -0.063 0.000 1.172 842 A CA 1.273 53.256 52.037 -0.089 0.000 0.786 842 A CB -0.387 18.549 19.000 -0.108 0.000 0.804 842 A HN -0.480 7.613 8.150 -0.096 0.000 0.479 843 E N -2.744 117.428 120.200 -0.047 0.000 2.510 843 E HA -0.218 4.111 4.350 -0.035 0.000 0.202 843 E C -0.317 176.266 176.600 -0.028 0.000 1.072 843 E CA 1.808 58.188 56.400 -0.033 0.000 0.883 843 E CB -0.196 29.492 29.700 -0.020 0.000 0.818 843 E HN 0.290 8.422 8.360 -0.044 0.201 0.548 844 N N -2.967 115.713 118.700 -0.034 0.000 3.132 844 N HA 0.044 4.769 4.740 -0.025 0.000 0.292 844 N C 0.051 175.537 175.510 -0.039 0.000 0.904 844 N CA 0.616 53.649 53.050 -0.029 0.000 1.334 844 N CB 1.750 40.226 38.487 -0.018 0.000 1.159 844 N HN -0.642 7.601 8.380 -0.043 0.112 1.241 845 N N -2.011 116.660 118.700 -0.048 0.000 2.405 845 N HA 0.025 4.717 4.740 -0.080 0.000 0.221 845 N C -2.109 173.345 175.510 -0.094 0.000 1.386 845 N CA 0.835 53.845 53.050 -0.067 0.000 1.332 845 N CB 1.214 39.673 38.487 -0.046 0.000 1.256 845 N HN -0.061 8.293 8.380 -0.043 0.000 0.587 846 E N 0.007 120.151 120.200 -0.093 0.000 2.204 846 E HA 0.231 4.497 4.350 -0.139 0.000 0.276 846 E C -0.848 175.628 176.600 -0.207 0.000 0.974 846 E CA -0.668 55.661 56.400 -0.118 0.000 0.815 846 E CB 1.843 31.527 29.700 -0.026 0.000 1.119 846 E HN -0.030 8.286 8.360 -0.073 0.000 0.393 847 K N -0.744 119.423 120.400 -0.389 0.000 2.538 847 K HA 0.128 4.283 4.320 -0.275 0.000 0.215 847 K C -1.152 175.246 176.600 -0.336 0.000 1.345 847 K CA 0.201 56.232 56.287 -0.427 0.000 0.985 847 K CB 1.186 33.344 32.500 -0.571 0.000 1.116 847 K HN 0.229 8.160 8.250 -0.531 0.000 0.582 848 F N -0.126 119.838 119.950 0.023 0.000 2.399 848 F HA 0.729 5.536 4.527 0.060 -0.244 0.342 848 F C -0.030 175.841 175.800 0.118 0.000 1.106 848 F CA -1.458 56.581 58.000 0.064 0.000 1.196 848 F CB 0.879 39.915 39.000 0.059 0.000 1.163 848 F HN -0.786 7.242 8.300 -0.454 0.000 0.547 849 L N 1.921 123.362 121.223 0.363 0.000 2.362 849 L HA 0.388 4.917 4.340 0.315 0.000 0.275 849 L C -1.644 175.410 176.870 0.306 0.000 0.998 849 L CA -1.494 53.545 54.840 0.332 0.000 0.820 849 L CB 3.409 45.697 42.059 0.381 0.000 1.270 849 L HN -0.116 8.344 8.230 0.384 0.000 0.415 850 N N 5.368 124.242 118.700 0.290 0.000 2.515 850 N HA 0.110 5.132 4.740 0.293 -0.107 0.279 850 N C -1.728 174.033 175.510 0.419 0.000 1.164 850 N CA -0.141 53.091 53.050 0.305 0.000 0.982 850 N CB 1.502 40.107 38.487 0.197 0.000 1.170 850 N HN 0.329 8.874 8.380 0.275 0.000 0.474 851 I N -2.282 118.559 120.570 0.451 0.000 2.969 851 I HA 0.629 5.331 4.170 0.474 -0.248 0.307 851 I C -1.173 175.085 176.117 0.234 0.000 1.149 851 I CA -1.898 59.648 61.300 0.410 0.000 1.008 851 I CB 4.664 42.880 38.000 0.359 0.000 1.232 851 I HN 0.092 8.610 8.210 0.397 -0.070 0.435 852 R N 0.409 120.946 120.500 0.063 0.000 2.888 852 R HA 0.725 4.986 4.340 -0.437 -0.183 0.266 852 R C -0.989 175.178 176.300 -0.222 0.000 1.020 852 R CA -1.947 53.953 56.100 -0.333 0.000 0.963 852 R CB 4.071 33.938 30.300 -0.722 0.000 1.197 852 R HN -0.197 8.187 8.270 0.190 0.000 0.481 853 L N 1.706 122.698 121.223 -0.386 0.000 2.495 853 L HA 0.368 4.660 4.340 -0.081 0.000 0.248 853 L C -1.463 175.253 176.870 -0.256 0.000 1.229 853 L CA -0.831 53.879 54.840 -0.218 0.000 0.942 853 L CB -0.523 41.428 42.059 -0.180 0.000 1.242 853 L HN 0.575 8.459 8.230 -0.577 0.000 0.484 854 Y N 0.000 120.261 120.300 -0.065 0.000 2.660 854 Y HA 0.000 4.506 4.550 -0.073 0.000 0.201 854 Y CA 0.000 58.067 58.100 -0.055 0.000 1.940 854 Y CB 0.000 38.435 38.460 -0.042 0.000 1.050 854 Y HN 0.000 8.315 8.280 0.058 0.000 0.758