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 2kbt_1_A DATA FIRST_RESID 780 DATA SEQUENCE GPGTFGTAKA RYDFCARDRS ELSLKEGDII KILNKKGQQG WWRGEIYGRI DATA SEQUENCE GWFPSNYVEE DYSEYLPET 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 780 G HA2 0.000 nan 3.960 nan 0.000 0.000 780 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 780 G C 0.000 174.904 174.900 0.007 0.000 0.000 780 G CA 0.000 45.105 45.100 0.008 0.000 0.000 781 P HA 0.023 4.526 4.420 0.138 0.000 0.224 781 P C 0.194 177.445 177.300 -0.083 0.000 1.157 781 P CA -0.443 62.706 63.100 0.082 0.000 0.799 781 P CB 0.599 32.383 31.700 0.140 0.000 0.809 782 G N -0.345 108.389 108.800 -0.109 0.000 2.960 782 G HA2 -0.293 3.591 3.960 -0.127 0.000 0.267 782 G HA3 -0.293 3.503 3.960 -0.274 0.000 0.267 782 G C -1.422 173.345 174.900 -0.222 0.000 1.492 782 G CA -0.413 44.570 45.100 -0.194 0.000 0.953 782 G HN -0.379 7.860 8.290 -0.055 0.018 0.555 783 T N 1.573 116.006 114.554 -0.202 0.000 2.729 783 T HA 0.037 4.363 4.350 -0.039 0.000 0.296 783 T C -0.293 174.283 174.700 -0.206 0.000 0.928 783 T CA 0.729 62.752 62.100 -0.127 0.000 1.045 783 T CB 0.604 69.425 68.868 -0.078 0.000 0.902 783 T HN -0.056 8.074 8.240 -0.183 0.000 0.500 784 F N 6.434 126.311 119.950 -0.122 0.000 2.148 784 F HA -0.001 4.450 4.527 -0.127 0.000 0.285 784 F C 0.626 176.347 175.800 -0.131 0.000 1.092 784 F CA 0.717 58.630 58.000 -0.146 0.000 1.218 784 F CB 0.855 39.718 39.000 -0.228 0.000 1.059 784 F HN 0.589 9.021 8.300 0.220 0.000 0.490 785 G N -4.359 104.494 108.800 0.088 0.000 2.070 785 G HA2 -0.066 3.896 3.960 0.005 0.000 0.076 785 G HA3 -0.066 3.872 3.960 -0.035 0.000 0.076 785 G C -1.853 173.050 174.900 0.005 0.000 0.735 785 G CA -0.044 45.060 45.100 0.007 0.000 1.158 785 G HN 0.020 8.380 8.290 0.118 0.000 0.393 786 T N -1.317 113.226 114.554 -0.018 0.000 2.762 786 T HA 0.586 5.114 4.350 0.036 -0.157 0.301 786 T C -2.384 172.412 174.700 0.161 0.000 1.299 786 T CA -1.411 60.722 62.100 0.055 0.000 1.005 786 T CB 3.171 72.096 68.868 0.094 0.000 1.377 786 T HN -0.462 7.729 8.240 -0.082 0.000 0.504 787 A N -1.642 121.309 122.820 0.219 0.000 2.499 787 A HA 0.325 5.037 4.320 0.460 -0.116 0.280 787 A C -1.349 176.324 177.584 0.148 0.000 1.135 787 A CA -0.981 51.235 52.037 0.298 0.000 0.744 787 A CB 2.122 21.326 19.000 0.341 0.000 1.213 787 A HN 0.503 8.697 8.150 0.113 0.024 0.434 788 K N 6.334 126.770 120.400 0.060 0.000 2.349 788 K HA 0.149 4.576 4.320 -0.146 -0.195 0.289 788 K C -0.187 176.359 176.600 -0.090 0.000 1.064 788 K CA -0.770 55.393 56.287 -0.207 0.000 0.947 788 K CB 1.395 33.486 32.500 -0.682 0.000 1.007 788 K HN 0.698 9.028 8.250 0.134 0.000 0.478 789 A N 7.431 130.210 122.820 -0.069 0.000 2.498 789 A HA -0.144 4.218 4.320 0.069 0.000 0.239 789 A C -0.529 177.054 177.584 -0.003 0.000 1.068 789 A CA 1.144 53.184 52.037 0.005 0.000 0.766 789 A CB 0.676 19.672 19.000 -0.007 0.000 1.003 789 A HN 0.786 8.876 8.150 -0.099 0.000 0.497 790 R N 0.630 121.179 120.500 0.082 0.000 2.476 790 R HA 0.292 4.534 4.340 -0.164 0.000 0.276 790 R C -0.688 175.384 176.300 -0.380 0.000 0.941 790 R CA -1.047 54.986 56.100 -0.112 0.000 1.088 790 R CB 1.493 31.749 30.300 -0.073 0.000 1.216 790 R HN 0.841 9.156 8.270 0.240 0.099 0.533 791 Y N -2.117 118.208 120.300 0.042 0.000 2.441 791 Y HA 0.093 4.963 4.550 0.049 -0.290 0.334 791 Y C -2.095 173.916 175.900 0.185 0.000 1.061 791 Y CA -1.383 56.775 58.100 0.098 0.000 1.032 791 Y CB 4.187 42.721 38.460 0.123 0.000 1.266 791 Y HN -0.654 7.811 8.280 0.307 0.000 0.441 792 D N 1.392 121.958 120.400 0.277 0.000 2.357 792 D HA -0.145 4.687 4.640 0.201 -0.071 0.265 792 D C -0.961 175.550 176.300 0.352 0.000 1.334 792 D CA -0.113 54.031 54.000 0.240 0.000 0.984 792 D CB -1.072 39.818 40.800 0.150 0.000 1.077 792 D HN 0.060 8.769 8.370 0.205 -0.215 0.514 793 F N 3.462 123.505 119.950 0.156 0.000 2.368 793 F HA 0.002 4.621 4.527 0.154 0.000 0.308 793 F C -1.027 174.822 175.800 0.081 0.000 1.198 793 F CA 0.115 58.192 58.000 0.129 0.000 1.130 793 F CB 2.610 41.677 39.000 0.112 0.000 1.300 793 F HN -0.390 8.075 8.300 0.427 0.090 0.537 794 C N 1.450 120.486 119.300 -0.439 0.000 2.789 794 C HA 0.231 4.623 4.460 -0.114 0.000 0.367 794 C C -1.722 173.000 174.990 -0.446 0.000 1.062 794 C CA -0.771 58.071 59.018 -0.293 0.000 1.297 794 C CB 2.378 30.015 27.740 -0.173 0.000 1.794 794 C HN 0.200 7.620 8.230 -1.351 0.000 0.474 795 A N 5.502 128.190 122.820 -0.219 0.000 2.484 795 A HA -0.121 4.082 4.320 -0.195 0.000 0.268 795 A C 0.136 177.662 177.584 -0.097 0.000 1.114 795 A CA 1.004 52.964 52.037 -0.129 0.000 0.780 795 A CB 0.127 19.136 19.000 0.015 0.000 1.061 795 A HN 0.294 8.389 8.150 -0.092 0.000 0.505 796 R N 2.164 122.604 120.500 -0.101 0.000 2.276 796 R HA 0.088 4.390 4.340 -0.062 0.000 0.196 796 R C -0.831 175.461 176.300 -0.013 0.000 0.961 796 R CA 0.283 56.347 56.100 -0.059 0.000 1.024 796 R CB 0.058 30.319 30.300 -0.065 0.000 0.940 796 R HN 0.769 8.966 8.270 -0.122 0.000 0.480 797 D N -1.631 118.776 120.400 0.012 0.000 2.758 797 D HA 0.306 4.961 4.640 0.025 0.000 0.279 797 D C -0.594 175.737 176.300 0.051 0.000 1.111 797 D CA -1.147 52.874 54.000 0.036 0.000 1.109 797 D CB 1.029 41.863 40.800 0.055 0.000 1.428 797 D HN -0.691 7.647 8.370 0.015 0.041 0.586 798 R N -1.763 118.773 120.500 0.060 0.000 2.290 798 R HA -0.029 4.346 4.340 0.057 0.000 0.197 798 R C 0.203 176.559 176.300 0.094 0.000 0.913 798 R CA 1.401 57.540 56.100 0.065 0.000 1.040 798 R CB 0.406 30.737 30.300 0.053 0.000 0.992 798 R HN 0.276 8.581 8.270 0.058 0.000 0.500 799 S N -1.480 114.292 115.700 0.120 0.000 2.558 799 S HA -0.016 4.562 4.470 0.180 0.000 0.217 799 S C -0.185 174.562 174.600 0.246 0.000 0.975 799 S CA 0.326 58.634 58.200 0.180 0.000 0.912 799 S CB 0.347 63.646 63.200 0.164 0.000 0.776 799 S HN -0.254 8.085 8.310 0.106 0.035 0.526 800 E N 0.431 120.749 120.200 0.198 0.000 2.214 800 E HA 0.014 4.559 4.350 0.325 0.000 0.274 800 E C -1.226 175.496 176.600 0.203 0.000 0.977 800 E CA -1.171 55.379 56.400 0.250 0.000 0.827 800 E CB 2.044 31.881 29.700 0.228 0.000 1.130 800 E HN -0.602 7.792 8.360 0.146 0.053 0.394 801 L N 2.817 124.197 121.223 0.261 0.000 2.326 801 L HA 0.251 4.639 4.340 0.080 0.000 0.278 801 L C -0.495 176.498 176.870 0.205 0.000 1.092 801 L CA -0.641 54.297 54.840 0.164 0.000 0.810 801 L CB 1.773 43.912 42.059 0.133 0.000 1.153 801 L HN 0.587 8.947 8.230 0.364 0.088 0.439 802 S N 5.010 120.760 115.700 0.083 0.000 2.485 802 S HA -0.041 4.518 4.470 0.148 0.000 0.312 802 S C -0.339 174.286 174.600 0.042 0.000 1.102 802 S CA -0.647 57.605 58.200 0.086 0.000 1.066 802 S CB -0.375 62.848 63.200 0.039 0.000 1.102 802 S HN 0.111 8.432 8.310 0.018 0.000 0.519 803 L N 3.738 125.069 121.223 0.180 0.000 2.421 803 L HA 0.170 4.463 4.340 -0.078 0.000 0.263 803 L C -1.544 175.400 176.870 0.124 0.000 1.122 803 L CA 0.030 54.923 54.840 0.088 0.000 0.804 803 L CB 2.100 44.223 42.059 0.107 0.000 1.150 803 L HN -0.637 7.843 8.230 0.416 0.000 0.457 804 K N -0.971 119.465 120.400 0.060 0.000 2.606 804 K HA 0.128 4.523 4.320 0.123 0.000 0.259 804 K C -2.067 174.560 176.600 0.045 0.000 1.001 804 K CA -0.670 55.665 56.287 0.080 0.000 0.881 804 K CB 2.267 34.818 32.500 0.086 0.000 1.288 804 K HN 0.040 8.288 8.250 -0.003 0.000 0.452 805 E N 4.519 124.751 120.200 0.053 0.000 2.653 805 E HA -0.560 3.933 4.350 -0.012 -0.151 0.264 805 E C 1.079 177.670 176.600 -0.015 0.000 0.949 805 E CA 2.567 58.967 56.400 -0.000 0.000 0.953 805 E CB -0.114 29.572 29.700 -0.024 0.000 0.925 805 E HN 0.426 8.838 8.360 0.086 0.000 0.475 806 G N 5.115 113.886 108.800 -0.049 0.000 2.159 806 G HA2 -0.459 3.456 3.960 -0.075 0.000 0.256 806 G HA3 -0.459 3.483 3.960 -0.030 0.000 0.256 806 G C -0.832 174.049 174.900 -0.032 0.000 0.977 806 G CA 0.029 45.100 45.100 -0.048 0.000 0.652 806 G HN 0.450 8.696 8.290 -0.073 0.000 0.531 807 D N -1.202 119.175 120.400 -0.039 0.000 2.340 807 D HA 0.426 5.071 4.640 0.007 0.000 0.243 807 D C -1.071 175.172 176.300 -0.094 0.000 0.988 807 D CA -1.466 52.510 54.000 -0.040 0.000 0.959 807 D CB 2.227 42.991 40.800 -0.061 0.000 1.226 807 D HN -0.538 7.753 8.370 -0.047 0.051 0.509 808 I N -4.703 115.810 120.570 -0.095 0.000 2.562 808 I HA 0.330 4.578 4.170 -0.071 -0.120 0.301 808 I C -1.118 174.905 176.117 -0.156 0.000 1.003 808 I CA -2.012 59.242 61.300 -0.077 0.000 1.127 808 I CB 1.929 39.933 38.000 0.007 0.000 1.304 808 I HN -0.025 8.137 8.210 -0.080 0.000 0.446 809 I N 3.340 123.818 120.570 -0.154 0.000 2.354 809 I HA 0.108 4.219 4.170 -0.323 -0.135 0.286 809 I C -0.714 175.326 176.117 -0.128 0.000 1.007 809 I CA -1.622 59.509 61.300 -0.282 0.000 1.167 809 I CB 2.604 40.217 38.000 -0.645 0.000 1.320 809 I HN 0.635 8.734 8.210 -0.063 0.074 0.458 810 K N 9.421 129.752 120.400 -0.115 0.000 2.382 810 K HA -0.006 4.304 4.320 -0.016 0.000 0.286 810 K C -1.354 175.231 176.600 -0.025 0.000 1.062 810 K CA -1.149 55.110 56.287 -0.047 0.000 1.000 810 K CB -0.751 31.724 32.500 -0.043 0.000 0.954 810 K HN -0.046 8.111 8.250 -0.156 0.000 0.470 811 I N 5.595 126.166 120.570 0.002 0.000 2.556 811 I HA -0.267 3.923 4.170 0.034 0.000 0.284 811 I C -0.227 175.888 176.117 -0.003 0.000 1.114 811 I CA 0.736 62.034 61.300 -0.003 0.000 1.418 811 I CB -1.229 36.731 38.000 -0.067 0.000 1.394 811 I HN -0.403 7.810 8.210 0.006 0.000 0.552 812 L N 5.669 126.872 121.223 -0.034 0.000 2.663 812 L HA 0.222 4.552 4.340 -0.016 0.000 0.218 812 L C 0.032 176.887 176.870 -0.025 0.000 1.043 812 L CA 0.781 55.596 54.840 -0.042 0.000 0.876 812 L CB 1.263 43.268 42.059 -0.089 0.000 1.263 812 L HN 0.612 8.808 8.230 -0.057 0.000 0.486 813 N N -3.361 115.298 118.700 -0.069 0.000 2.329 813 N HA 0.218 4.994 4.740 0.060 0.000 0.282 813 N C -2.470 173.030 175.510 -0.016 0.000 1.198 813 N CA -0.079 52.964 53.050 -0.011 0.000 0.790 813 N CB 4.007 42.474 38.487 -0.033 0.000 1.579 813 N HN -0.508 7.793 8.380 -0.130 0.000 0.475 814 K N 1.917 122.374 120.400 0.095 0.000 2.626 814 K HA 0.233 4.702 4.320 0.249 0.000 0.223 814 K C -0.325 176.464 176.600 0.315 0.000 0.992 814 K CA -0.722 55.642 56.287 0.127 0.000 1.024 814 K CB 1.239 33.580 32.500 -0.265 0.000 1.225 814 K HN 0.370 8.718 8.250 0.164 0.000 0.498 815 K N 1.579 122.234 120.400 0.424 0.000 2.189 815 K HA -0.272 4.242 4.320 0.323 0.000 0.207 815 K C 0.209 176.976 176.600 0.279 0.000 1.046 815 K CA 2.010 58.521 56.287 0.373 0.000 0.928 815 K CB 0.202 32.990 32.500 0.481 0.000 0.720 815 K HN 0.733 9.294 8.250 0.519 0.000 0.458 816 G N -4.368 104.627 108.800 0.325 0.000 2.323 816 G HA2 -0.016 4.087 3.960 0.237 0.000 0.291 816 G HA3 -0.016 4.047 3.960 0.171 0.000 0.291 816 G C -2.051 173.033 174.900 0.307 0.000 1.278 816 G CA 0.056 45.307 45.100 0.251 0.000 0.860 816 G HN -0.733 7.819 8.290 0.460 0.014 0.504 817 Q N -0.012 119.902 119.800 0.191 0.000 2.247 817 Q HA -0.041 4.487 4.340 0.312 0.000 0.205 817 Q C -1.343 174.657 176.000 -0.000 0.000 0.896 817 Q CA 0.541 56.442 55.803 0.164 0.000 0.950 817 Q CB 0.239 29.062 28.738 0.142 0.000 1.054 817 Q HN 0.298 8.653 8.270 0.143 0.000 0.482 818 Q N -4.596 115.171 119.800 -0.055 0.000 2.352 818 Q HA 0.144 4.362 4.340 -0.204 0.000 0.270 818 Q C -0.732 175.164 176.000 -0.172 0.000 1.006 818 Q CA -0.562 55.157 55.803 -0.139 0.000 0.880 818 Q CB 2.066 30.753 28.738 -0.085 0.000 1.392 818 Q HN -0.613 7.564 8.270 0.007 0.097 0.401 819 G N 4.870 113.520 108.800 -0.251 0.000 2.680 819 G HA2 -0.155 3.617 3.960 -0.313 0.000 0.222 819 G HA3 -0.155 3.652 3.960 -0.255 0.000 0.222 819 G C -1.775 172.981 174.900 -0.240 0.000 1.460 819 G CA -0.245 44.688 45.100 -0.278 0.000 1.275 819 G HN 0.291 8.417 8.290 -0.273 0.000 0.506 820 W N -0.427 120.679 121.300 -0.324 0.000 3.038 820 W HA 0.557 4.912 4.660 -0.583 -0.045 0.347 820 W C -2.889 173.439 176.519 -0.318 0.000 1.219 820 W CA -3.236 53.885 57.345 -0.374 0.000 1.142 820 W CB 0.874 30.263 29.460 -0.118 0.000 1.484 820 W HN -0.350 7.983 8.180 0.255 0.000 0.586 821 W N -2.620 118.415 121.300 -0.443 0.000 2.844 821 W HA 0.342 4.846 4.660 -0.260 0.000 0.340 821 W C -1.384 174.614 176.519 -0.869 0.000 1.093 821 W CA -2.145 54.811 57.345 -0.649 0.000 1.212 821 W CB 4.208 33.226 29.460 -0.736 0.000 1.422 821 W HN 0.806 8.521 8.180 -0.774 0.000 0.515 822 R N 2.299 122.513 120.500 -0.475 0.000 2.207 822 R HA 0.422 4.233 4.340 -1.092 -0.126 0.334 822 R C -1.292 174.882 176.300 -0.210 0.000 1.013 822 R CA -0.891 54.715 56.100 -0.824 0.000 0.858 822 R CB 1.753 31.268 30.300 -1.309 0.000 1.094 822 R HN 0.215 8.329 8.270 -0.260 0.000 0.457 823 G N 3.983 112.794 108.800 0.017 0.000 2.921 823 G HA2 0.725 4.756 3.960 -0.047 0.000 0.291 823 G HA3 0.725 4.759 3.960 0.107 -0.011 0.291 823 G C -3.251 171.573 174.900 -0.126 0.000 1.370 823 G CA -0.658 44.449 45.100 0.012 0.000 0.847 823 G HN -0.255 8.041 8.290 0.010 0.000 0.532 824 E N -2.379 117.730 120.200 -0.152 0.000 2.446 824 E HA 0.937 5.369 4.350 -0.154 -0.174 0.276 824 E C -2.321 174.152 176.600 -0.211 0.000 0.969 824 E CA -2.195 54.112 56.400 -0.155 0.000 0.800 824 E CB 4.534 34.173 29.700 -0.101 0.000 1.341 824 E HN -0.238 8.034 8.360 -0.146 0.000 0.460 825 I N -0.638 119.798 120.570 -0.223 0.000 2.667 825 I HA 0.270 4.226 4.170 -0.355 0.000 0.288 825 I C -1.090 174.870 176.117 -0.260 0.000 1.267 825 I CA 0.302 61.355 61.300 -0.411 0.000 1.055 825 I CB 3.526 41.137 38.000 -0.649 0.000 1.294 825 I HN 0.350 8.435 8.210 -0.157 0.031 0.429 826 Y N 4.225 124.508 120.300 -0.028 0.000 4.324 826 Y HA -0.349 4.191 4.550 -0.016 0.000 0.224 826 Y C -0.297 175.594 175.900 -0.015 0.000 1.113 826 Y CA 0.630 58.719 58.100 -0.018 0.000 1.887 826 Y CB -2.759 35.692 38.460 -0.015 0.000 1.602 826 Y HN 0.766 9.092 8.280 0.077 0.000 0.654 827 G N -5.275 103.582 108.800 0.095 0.000 2.141 827 G HA2 -0.360 3.615 3.960 0.026 0.000 0.231 827 G HA3 -0.360 3.635 3.960 0.059 0.000 0.231 827 G C -0.931 173.984 174.900 0.026 0.000 0.984 827 G CA -0.311 44.819 45.100 0.049 0.000 0.660 827 G HN 0.089 8.367 8.290 0.046 0.040 0.525 828 R N 0.511 121.015 120.500 0.006 0.000 2.215 828 R HA 0.289 4.635 4.340 0.010 0.000 0.336 828 R C -0.929 175.342 176.300 -0.048 0.000 0.996 828 R CA -1.460 54.635 56.100 -0.008 0.000 0.847 828 R CB 0.839 31.139 30.300 0.001 0.000 1.127 828 R HN 0.102 8.226 8.270 -0.011 0.139 0.465 829 I N 2.867 123.414 120.570 -0.038 0.000 2.713 829 I HA 0.400 4.657 4.170 -0.106 -0.151 0.300 829 I C 0.557 176.642 176.117 -0.055 0.000 1.009 829 I CA -1.306 59.950 61.300 -0.074 0.000 1.305 829 I CB 0.913 38.869 38.000 -0.073 0.000 1.430 829 I HN 0.431 8.630 8.210 -0.017 0.000 0.546 830 G N 2.981 111.708 108.800 -0.122 0.000 2.323 830 G HA2 0.212 4.295 3.960 0.044 0.000 0.291 830 G HA3 0.212 4.344 3.960 0.058 -0.137 0.291 830 G C -3.305 171.465 174.900 -0.216 0.000 1.278 830 G CA 0.615 45.689 45.100 -0.043 0.000 0.860 830 G HN -0.242 7.913 8.290 -0.224 0.000 0.504 831 W N -2.845 118.397 121.300 -0.096 0.000 2.781 831 W HA 0.703 5.327 4.660 -0.282 -0.134 0.345 831 W C -1.157 175.438 176.519 0.127 0.000 1.085 831 W CA -1.521 55.644 57.345 -0.299 0.000 1.198 831 W CB 3.981 32.690 29.460 -1.251 0.000 1.423 831 W HN -0.463 7.855 8.180 0.293 0.038 0.532 832 F N -5.139 114.880 119.950 0.115 0.000 2.654 832 F HA 0.597 5.144 4.527 0.033 0.000 0.308 832 F C -2.887 172.945 175.800 0.053 0.000 1.108 832 F CA -3.049 54.971 58.000 0.033 0.000 0.957 832 F CB 1.625 40.580 39.000 -0.075 0.000 1.309 832 F HN 0.401 8.589 8.300 -0.186 0.000 0.446 833 P HA 0.254 4.548 4.420 -0.209 0.000 0.275 833 P C 0.046 177.238 177.300 -0.180 0.000 1.228 833 P CA -0.861 62.112 63.100 -0.210 0.000 0.786 833 P CB 0.961 32.481 31.700 -0.299 0.000 0.927 834 S N 1.635 117.091 115.700 -0.406 0.000 2.593 834 S HA -0.145 4.256 4.470 -0.115 0.000 0.217 834 S C 0.119 174.628 174.600 -0.151 0.000 0.966 834 S CA 1.163 59.088 58.200 -0.458 0.000 0.914 834 S CB -0.379 61.889 63.200 -1.554 0.000 0.776 834 S HN 0.283 8.288 8.310 -0.508 0.000 0.523 835 N N -1.152 117.520 118.700 -0.047 0.000 2.373 835 N HA 0.002 4.735 4.740 -0.011 0.000 0.181 835 N C -0.209 175.364 175.510 0.105 0.000 1.082 835 N CA 1.800 54.873 53.050 0.039 0.000 0.885 835 N CB 0.721 39.240 38.487 0.054 0.000 0.977 835 N HN 0.198 8.467 8.380 -0.062 0.074 0.462 836 Y N -2.690 117.542 120.300 -0.113 0.000 2.481 836 Y HA 0.046 4.492 4.550 -0.173 0.000 0.247 836 Y C -1.426 174.600 175.900 0.210 0.000 1.151 836 Y CA -0.417 57.652 58.100 -0.052 0.000 1.238 836 Y CB 1.448 39.770 38.460 -0.230 0.000 1.179 836 Y HN -0.669 7.740 8.280 0.275 0.036 0.524 837 V N -8.854 111.249 119.914 0.316 0.000 3.126 837 V HA 0.602 4.956 4.120 0.234 -0.094 0.314 837 V C -1.533 174.730 176.094 0.282 0.000 1.138 837 V CA -3.492 58.987 62.300 0.299 0.000 1.034 837 V CB 3.722 35.791 31.823 0.410 0.000 1.075 837 V HN -0.932 7.264 8.190 0.268 0.155 0.442 838 E N 0.547 120.898 120.200 0.251 0.000 2.260 838 E HA 0.469 5.002 4.350 0.304 0.000 0.266 838 E C -1.418 175.432 176.600 0.417 0.000 0.887 838 E CA -1.854 54.708 56.400 0.271 0.000 0.777 838 E CB 3.576 33.360 29.700 0.139 0.000 1.205 838 E HN 0.104 8.471 8.360 0.194 0.109 0.414 839 E N 1.158 121.608 120.200 0.416 0.000 2.303 839 E HA 0.414 5.165 4.350 0.453 -0.129 0.254 839 E C -0.279 176.432 176.600 0.185 0.000 0.979 839 E CA -2.323 54.262 56.400 0.309 0.000 0.843 839 E CB 1.530 31.251 29.700 0.035 0.000 1.245 839 E HN 0.173 8.762 8.360 0.380 0.000 0.413 840 D N -0.841 119.517 120.400 -0.071 0.000 2.704 840 D HA -0.349 4.164 4.640 -0.212 0.000 0.232 840 D C -0.943 175.336 176.300 -0.035 0.000 1.183 840 D CA 1.390 55.326 54.000 -0.106 0.000 0.647 840 D CB -0.674 40.129 40.800 0.005 0.000 1.013 840 D HN 0.321 8.599 8.370 -0.152 0.000 0.415 841 Y N -2.870 117.459 120.300 0.047 0.000 2.500 841 Y HA 0.035 4.612 4.550 0.045 0.000 0.284 841 Y C -0.029 175.892 175.900 0.035 0.000 1.118 841 Y CA 0.563 58.689 58.100 0.042 0.000 1.241 841 Y CB 0.444 38.928 38.460 0.040 0.000 1.171 841 Y HN 0.174 7.886 8.280 -0.965 -0.010 0.540 842 S N -2.601 112.955 115.700 -0.239 0.000 2.625 842 S HA 0.067 4.550 4.470 0.023 0.000 0.271 842 S C -1.507 172.983 174.600 -0.183 0.000 1.161 842 S CA -0.646 57.535 58.200 -0.032 0.000 0.820 842 S CB 2.104 65.458 63.200 0.257 0.000 1.137 842 S HN -0.833 6.743 8.310 -1.223 0.000 0.470 843 E N -0.559 119.624 120.200 -0.029 0.000 2.264 843 E HA 0.161 4.481 4.350 -0.050 0.000 0.260 843 E C -1.037 175.640 176.600 0.128 0.000 0.961 843 E CA -1.600 54.803 56.400 0.005 0.000 0.834 843 E CB 1.376 31.080 29.700 0.007 0.000 1.230 843 E HN 0.139 8.513 8.360 0.023 0.000 0.412 844 Y N 4.414 124.696 120.300 -0.030 0.000 2.525 844 Y HA 0.175 4.731 4.550 0.010 0.000 0.365 844 Y C -2.091 173.804 175.900 -0.008 0.000 0.929 844 Y CA -1.079 57.017 58.100 -0.006 0.000 1.196 844 Y CB -0.354 38.104 38.460 -0.003 0.000 1.232 844 Y HN 0.282 8.659 8.280 0.162 0.000 0.613 845 L N 2.531 123.805 121.223 0.085 0.000 2.517 845 L HA -0.129 4.165 4.340 -0.076 0.000 0.294 845 L C -0.658 176.133 176.870 -0.131 0.000 1.264 845 L CA -0.963 53.856 54.840 -0.035 0.000 0.839 845 L CB -0.934 41.128 42.059 0.006 0.000 1.098 845 L HN -0.363 7.940 8.230 0.122 0.000 0.525 846 P HA 0.105 4.366 4.420 -0.265 0.000 0.274 846 P C -1.113 176.144 177.300 -0.071 0.000 1.256 846 P CA -1.010 61.989 63.100 -0.168 0.000 0.795 846 P CB 0.455 32.072 31.700 -0.139 0.000 1.038 847 E N -0.011 120.158 120.200 -0.052 0.000 2.408 847 E HA 0.036 4.393 4.350 0.012 0.000 0.259 847 E C 0.229 176.822 176.600 -0.012 0.000 1.110 847 E CA 0.231 56.626 56.400 -0.009 0.000 0.929 847 E CB -0.206 29.495 29.700 0.001 0.000 0.971 847 E HN 0.003 8.319 8.360 -0.073 0.000 0.438 848 T N 0.000 114.554 114.554 -0.000 0.000 3.816 848 T HA 0.000 4.345 4.350 -0.008 0.000 0.228 848 T CA 0.000 62.099 62.100 -0.003 0.000 1.349 848 T CB 0.000 68.870 68.868 0.003 0.000 0.612 848 T HN 0.000 8.245 8.240 0.008 0.000 0.658