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 2e70_1_A DATA FIRST_RESID 687 DATA SEQUENCE GSSGSSGMSR GRGRRDNELI GQTVRISQGP YKGYIGVVKD ATESTARVEL DATA SEQUENCE HSTCQTISVD RQRLTTVGSR R 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 687 G HA2 0.000 nan 3.960 nan 0.000 0.000 687 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 687 G C 0.000 174.900 174.900 -0.000 0.000 0.000 687 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 688 S N 1.439 117.139 115.700 -0.000 0.000 3.483 688 S HA 0.108 4.578 4.470 -0.000 0.000 0.274 688 S C -0.591 174.009 174.600 -0.000 0.000 1.289 688 S CA -0.177 58.023 58.200 -0.000 0.000 0.938 688 S CB -0.094 63.106 63.200 -0.000 0.000 1.453 688 S HN 0.004 8.314 8.310 -0.000 0.000 0.494 689 S N 4.356 120.056 115.700 -0.000 0.000 2.536 689 S HA 0.337 4.807 4.470 -0.000 0.000 0.298 689 S C -0.961 173.639 174.600 -0.000 0.000 1.083 689 S CA -0.231 57.969 58.200 -0.000 0.000 0.995 689 S CB 1.044 64.244 63.200 -0.000 0.000 1.058 689 S HN -0.115 8.194 8.310 -0.000 0.000 0.488 690 G N 1.863 110.663 108.800 -0.000 0.000 2.682 690 G HA2 0.150 4.110 3.960 -0.000 0.000 0.290 690 G HA3 0.150 4.110 3.960 -0.000 0.000 0.290 690 G C -1.988 172.911 174.900 -0.000 0.000 1.425 690 G CA -0.137 44.963 45.100 -0.000 0.000 0.807 690 G HN -0.002 8.288 8.290 -0.000 0.000 0.482 691 S N 1.094 116.794 115.700 -0.000 0.000 2.499 691 S HA 0.131 4.601 4.470 -0.000 0.000 0.275 691 S C 0.705 175.305 174.600 -0.000 0.000 1.257 691 S CA -0.617 57.583 58.200 -0.000 0.000 1.050 691 S CB 1.114 64.314 63.200 -0.000 0.000 0.937 691 S HN 0.077 8.387 8.310 -0.000 0.000 0.490 692 S N 5.896 121.596 115.700 -0.000 0.000 2.381 692 S HA -0.189 4.281 4.470 -0.000 0.000 0.230 692 S C 0.406 175.006 174.600 0.000 0.000 1.052 692 S CA 1.774 59.974 58.200 -0.000 0.000 1.068 692 S CB 0.312 63.512 63.200 -0.000 0.000 0.918 692 S HN 0.347 8.657 8.310 -0.000 0.000 0.448 693 G N -0.730 108.070 108.800 0.000 0.000 2.371 693 G HA2 0.090 4.050 3.960 0.000 0.000 0.326 693 G HA3 0.090 4.050 3.960 0.000 0.000 0.326 693 G C -1.570 173.330 174.900 0.000 0.000 1.127 693 G CA -0.781 44.319 45.100 0.000 0.000 0.885 693 G HN -0.255 8.034 8.290 -0.000 0.001 0.477 694 M N -0.207 119.393 119.600 0.000 0.000 3.007 694 M HA 0.142 4.622 4.480 0.000 0.000 0.288 694 M C -1.094 175.206 176.300 0.000 0.000 1.246 694 M CA -0.858 54.442 55.300 0.000 0.000 1.040 694 M CB -0.242 32.358 32.600 0.000 0.000 1.254 694 M HN 0.041 8.331 8.290 0.000 0.000 0.517 695 S N -1.259 114.441 115.700 0.000 0.000 2.478 695 S HA 0.162 4.632 4.470 0.000 0.000 0.312 695 S C 0.170 174.770 174.600 0.000 0.000 1.094 695 S CA -0.747 57.453 58.200 0.000 0.000 1.081 695 S CB 1.390 64.590 63.200 0.000 0.000 1.007 695 S HN -0.599 7.626 8.310 0.000 0.085 0.475 696 R N 6.369 126.869 120.500 0.000 0.000 2.084 696 R HA 0.214 4.554 4.340 0.000 0.000 0.209 696 R C 0.030 176.330 176.300 0.000 0.000 1.173 696 R CA 0.284 56.384 56.100 0.000 0.000 1.053 696 R CB 0.536 30.836 30.300 0.000 0.000 0.948 696 R HN 0.360 8.630 8.270 0.000 0.000 0.460 697 G N -2.777 106.023 108.800 0.000 0.000 2.571 697 G HA2 0.422 4.382 3.960 -0.000 0.000 0.304 697 G HA3 0.422 4.382 3.960 0.000 0.000 0.304 697 G C -0.111 174.789 174.900 0.000 0.000 1.314 697 G CA -0.818 44.282 45.100 0.000 0.000 0.975 697 G HN -0.158 8.132 8.290 0.000 0.000 0.485 698 R N 1.343 121.843 120.500 0.000 0.000 2.056 698 R HA -0.010 4.330 4.340 0.000 0.000 0.227 698 R C 1.132 177.432 176.300 0.000 0.000 1.149 698 R CA 1.004 57.104 56.100 0.000 0.000 0.937 698 R CB 0.007 30.307 30.300 -0.000 0.000 0.835 698 R HN 0.378 8.648 8.270 -0.000 0.000 0.430 699 G N -0.620 108.180 108.800 0.000 0.000 3.329 699 G HA2 0.232 4.192 3.960 0.000 0.000 0.180 699 G HA3 0.232 4.192 3.960 -0.000 0.000 0.180 699 G C -1.054 173.846 174.900 0.000 0.000 1.640 699 G CA -0.618 44.482 45.100 0.000 0.000 1.018 699 G HN -0.274 8.016 8.290 -0.000 0.000 0.581 700 R N 1.612 122.112 120.500 0.000 0.000 2.247 700 R HA 0.145 4.485 4.340 0.000 0.000 0.329 700 R C -0.305 175.995 176.300 0.000 0.000 1.014 700 R CA -0.824 55.276 56.100 0.000 0.000 0.907 700 R CB -0.344 29.956 30.300 0.000 0.000 1.146 700 R HN 0.120 8.390 8.270 -0.000 0.000 0.499 701 R N 4.482 124.982 120.500 0.000 0.000 2.640 701 R HA -0.170 4.170 4.340 -0.000 0.000 0.270 701 R C 1.089 177.388 176.300 -0.000 0.000 1.024 701 R CA 0.027 56.127 56.100 -0.000 0.000 1.085 701 R CB 1.012 31.312 30.300 0.000 0.000 0.963 701 R HN 0.478 8.749 8.270 0.000 0.000 0.426 702 D N 0.082 120.482 120.400 -0.001 0.000 2.350 702 D HA -0.190 4.449 4.640 -0.001 0.000 0.216 702 D C -0.227 176.073 176.300 -0.001 0.000 0.968 702 D CA 1.873 55.873 54.000 -0.001 0.000 0.894 702 D CB -0.010 40.788 40.800 -0.002 0.000 0.909 702 D HN 0.455 8.824 8.370 -0.001 0.000 0.520 703 N N -2.122 116.578 118.700 -0.001 0.000 2.295 703 N HA -0.068 4.671 4.740 -0.000 0.000 0.221 703 N C -0.559 174.951 175.510 0.001 0.000 1.129 703 N CA -0.131 52.919 53.050 0.000 0.000 0.836 703 N CB -0.537 37.950 38.487 0.000 0.000 1.040 703 N HN -0.361 7.948 8.380 -0.000 0.071 0.494 704 E N 0.238 120.439 120.200 0.001 0.000 2.028 704 E HA -0.202 4.149 4.350 0.002 0.000 0.190 704 E C 1.163 177.765 176.600 0.003 0.000 0.984 704 E CA 1.907 58.309 56.400 0.002 0.000 0.800 704 E CB 0.058 29.759 29.700 0.002 0.000 0.758 704 E HN -0.621 7.640 8.360 0.001 0.099 0.448 705 L N -2.609 118.616 121.223 0.002 0.000 2.456 705 L HA -0.070 4.272 4.340 0.004 0.000 0.224 705 L C -0.246 176.627 176.870 0.005 0.000 1.148 705 L CA 0.869 55.711 54.840 0.003 0.000 0.825 705 L CB 0.305 42.365 42.059 0.001 0.000 0.937 705 L HN -0.131 8.099 8.230 0.001 0.000 0.450 706 I N -1.638 118.934 120.570 0.005 0.000 2.576 706 I HA -0.236 4.025 4.170 0.007 -0.087 0.288 706 I C 0.680 176.804 176.117 0.011 0.000 1.126 706 I CA 0.248 61.552 61.300 0.006 0.000 1.362 706 I CB -2.441 35.562 38.000 0.004 0.000 1.419 706 I HN -0.575 7.456 8.210 0.003 0.181 0.533 707 G N 6.769 115.579 108.800 0.017 0.000 2.336 707 G HA2 -0.177 3.800 3.960 0.028 0.000 0.194 707 G HA3 -0.177 3.794 3.960 0.018 0.000 0.194 707 G C -0.183 174.735 174.900 0.029 0.000 0.999 707 G CA -0.316 44.798 45.100 0.023 0.000 0.669 707 G HN 0.270 8.485 8.290 0.018 0.086 0.482 708 Q N 0.825 120.639 119.800 0.022 0.000 2.368 708 Q HA 0.165 4.519 4.340 0.023 0.000 0.237 708 Q C -0.508 175.506 176.000 0.023 0.000 0.987 708 Q CA -1.073 54.742 55.803 0.020 0.000 0.896 708 Q CB 0.708 29.453 28.738 0.011 0.000 1.241 708 Q HN -0.398 7.822 8.270 0.017 0.059 0.485 709 T N 4.507 119.072 114.554 0.018 0.000 2.723 709 T HA 0.149 4.628 4.350 0.004 -0.126 0.297 709 T C -0.684 174.004 174.700 -0.020 0.000 0.925 709 T CA 1.391 63.490 62.100 -0.001 0.000 1.030 709 T CB 0.108 68.974 68.868 -0.004 0.000 0.905 709 T HN 0.328 8.579 8.240 0.018 0.000 0.502 710 V N 2.557 122.453 119.914 -0.030 0.000 2.667 710 V HA 0.476 4.662 4.120 -0.017 -0.077 0.308 710 V C -2.342 173.733 176.094 -0.032 0.000 1.048 710 V CA -3.210 59.077 62.300 -0.023 0.000 0.928 710 V CB 2.497 34.312 31.823 -0.012 0.000 1.004 710 V HN 0.908 9.079 8.190 -0.032 0.000 0.444 711 R N 5.035 125.527 120.500 -0.015 0.000 2.337 711 R HA 0.561 5.088 4.340 -0.000 -0.187 0.319 711 R C 0.122 176.440 176.300 0.030 0.000 0.954 711 R CA -2.160 53.941 56.100 0.001 0.000 0.840 711 R CB 2.399 32.694 30.300 -0.008 0.000 1.164 711 R HN -0.076 8.078 8.270 -0.009 0.111 0.472 712 I N 7.653 128.260 120.570 0.061 0.000 2.775 712 I HA -0.268 3.928 4.170 0.043 0.000 0.290 712 I C -0.623 175.543 176.117 0.081 0.000 1.203 712 I CA 2.115 63.459 61.300 0.074 0.000 1.433 712 I CB 0.156 38.223 38.000 0.111 0.000 1.354 712 I HN 0.564 8.820 8.210 0.077 0.000 0.579 713 S N 6.060 121.796 115.700 0.059 0.000 2.539 713 S HA 0.103 4.608 4.470 0.058 0.000 0.226 713 S C -0.146 174.486 174.600 0.053 0.000 1.054 713 S CA -0.334 57.898 58.200 0.052 0.000 0.910 713 S CB 1.016 64.236 63.200 0.032 0.000 0.818 713 S HN 0.014 8.352 8.310 0.047 0.000 0.490 714 Q N -1.176 118.655 119.800 0.052 0.000 2.385 714 Q HA 0.256 4.622 4.340 0.043 0.000 0.262 714 Q C -0.607 175.432 176.000 0.065 0.000 1.050 714 Q CA -0.802 55.030 55.803 0.047 0.000 0.903 714 Q CB 3.067 31.824 28.738 0.032 0.000 1.325 714 Q HN -0.776 7.523 8.270 0.049 0.000 0.485 715 G N -1.249 107.585 108.800 0.056 0.000 2.828 715 G HA2 -0.222 3.771 3.960 0.055 0.000 0.463 715 G HA3 -0.222 3.804 3.960 0.110 0.000 0.463 715 G C -1.478 173.457 174.900 0.057 0.000 1.394 715 G CA -0.453 44.692 45.100 0.075 0.000 0.862 715 G HN 0.108 8.422 8.290 0.040 0.000 0.540 716 P HA -0.061 4.286 4.420 -0.122 0.000 0.239 716 P C -1.212 175.860 177.300 -0.380 0.000 1.184 716 P CA 1.469 64.469 63.100 -0.168 0.000 0.760 716 P CB 0.229 31.775 31.700 -0.256 0.000 0.884 717 Y N -2.940 117.258 120.300 -0.171 0.000 2.708 717 Y HA 0.140 4.259 4.550 -0.719 0.000 0.287 717 Y C -1.270 174.640 175.900 0.018 0.000 1.145 717 Y CA -2.141 55.763 58.100 -0.326 0.000 1.249 717 Y CB -0.514 37.749 38.460 -0.329 0.000 1.152 717 Y HN -0.456 7.865 8.280 0.215 0.087 0.532 718 K N 1.156 121.661 120.400 0.174 0.000 2.436 718 K HA -0.441 4.097 4.320 0.162 -0.121 0.282 718 K C 0.809 177.569 176.600 0.267 0.000 1.044 718 K CA 1.614 58.012 56.287 0.184 0.000 1.028 718 K CB -0.457 32.104 32.500 0.102 0.000 0.919 718 K HN -0.725 7.490 8.250 0.080 0.083 0.474 719 G N 5.321 114.242 108.800 0.201 0.000 2.132 719 G HA2 -0.408 3.586 3.960 0.056 0.000 0.234 719 G HA3 -0.408 3.593 3.960 0.068 0.000 0.234 719 G C -1.401 173.539 174.900 0.067 0.000 0.989 719 G CA -0.010 45.155 45.100 0.108 0.000 0.676 719 G HN 0.704 8.977 8.290 0.163 0.114 0.522 720 Y N -0.943 119.379 120.300 0.036 0.000 2.387 720 Y HA 0.246 4.811 4.550 0.024 0.000 0.336 720 Y C -1.450 174.441 175.900 -0.016 0.000 1.067 720 Y CA -0.558 57.564 58.100 0.037 0.000 1.114 720 Y CB 1.761 40.293 38.460 0.120 0.000 1.208 720 Y HN -0.774 7.702 8.280 0.382 0.033 0.458 721 I N -0.131 120.455 120.570 0.027 0.000 2.566 721 I HA 0.587 4.848 4.170 -0.091 -0.145 0.303 721 I C -0.246 175.768 176.117 -0.171 0.000 0.983 721 I CA -2.056 59.164 61.300 -0.133 0.000 1.235 721 I CB 2.122 39.943 38.000 -0.299 0.000 1.386 721 I HN 0.344 8.549 8.210 -0.009 0.000 0.494 722 G N 1.346 110.013 108.800 -0.222 0.000 2.579 722 G HA2 0.267 4.320 3.960 0.011 0.000 0.292 722 G HA3 0.267 4.231 3.960 0.007 0.000 0.292 722 G C -3.276 171.620 174.900 -0.006 0.000 1.484 722 G CA 0.520 45.578 45.100 -0.070 0.000 0.813 722 G HN 0.082 8.242 8.290 -0.215 0.000 0.515 723 V N 1.694 121.679 119.914 0.118 0.000 2.394 723 V HA 0.413 4.766 4.120 0.072 -0.189 0.282 723 V C 0.438 176.561 176.094 0.048 0.000 1.031 723 V CA -1.242 61.118 62.300 0.099 0.000 0.881 723 V CB 2.047 33.956 31.823 0.144 0.000 0.982 723 V HN -0.074 8.230 8.190 0.190 0.000 0.451 724 V N 9.760 129.689 119.914 0.026 0.000 2.434 724 V HA -0.365 3.757 4.120 0.002 0.000 0.281 724 V C 0.004 176.105 176.094 0.011 0.000 1.005 724 V CA 2.021 64.327 62.300 0.010 0.000 1.089 724 V CB -1.177 30.649 31.823 0.004 0.000 0.978 724 V HN 0.076 8.281 8.190 0.025 0.000 0.474 725 K N 8.264 128.668 120.400 0.005 0.000 2.202 725 K HA -0.007 4.318 4.320 0.008 0.000 0.201 725 K C -0.384 176.215 176.600 -0.001 0.000 1.051 725 K CA 1.215 57.504 56.287 0.004 0.000 0.977 725 K CB 0.645 33.146 32.500 0.002 0.000 0.792 725 K HN 0.820 8.968 8.250 0.000 0.102 0.469 726 D N -1.419 118.977 120.400 -0.006 0.000 2.756 726 D HA 0.136 4.773 4.640 -0.005 0.000 0.226 726 D C -2.576 173.719 176.300 -0.009 0.000 1.186 726 D CA -0.723 53.273 54.000 -0.007 0.000 0.845 726 D CB 3.530 44.324 40.800 -0.010 0.000 1.610 726 D HN -0.424 7.940 8.370 -0.008 0.000 0.465 727 A N 2.023 124.839 122.820 -0.007 0.000 2.273 727 A HA 0.305 4.620 4.320 -0.009 0.000 0.315 727 A C -1.072 176.507 177.584 -0.008 0.000 1.256 727 A CA -1.262 50.771 52.037 -0.008 0.000 0.851 727 A CB 1.456 20.453 19.000 -0.005 0.000 1.172 727 A HN 0.250 8.397 8.150 -0.006 0.000 0.508 728 T N 5.509 120.057 114.554 -0.010 0.000 2.936 728 T HA 0.226 4.571 4.350 -0.008 0.000 0.282 728 T C 0.630 175.325 174.700 -0.008 0.000 1.003 728 T CA -1.692 60.403 62.100 -0.009 0.000 1.005 728 T CB 2.016 70.877 68.868 -0.012 0.000 1.097 728 T HN 0.342 8.492 8.240 -0.012 0.083 0.532 729 E N 2.378 122.574 120.200 -0.007 0.000 2.072 729 E HA -0.239 4.108 4.350 -0.005 0.000 0.191 729 E C 0.629 177.226 176.600 -0.005 0.000 0.985 729 E CA 2.994 59.390 56.400 -0.005 0.000 0.801 729 E CB -0.252 29.445 29.700 -0.004 0.000 0.750 729 E HN 0.502 8.858 8.360 -0.007 0.000 0.452 730 S N -3.424 112.272 115.700 -0.007 0.000 2.846 730 S HA 0.259 4.726 4.470 -0.006 0.000 0.249 730 S C -1.534 173.060 174.600 -0.009 0.000 1.028 730 S CA -0.587 57.609 58.200 -0.007 0.000 1.043 730 S CB 1.087 64.284 63.200 -0.005 0.000 0.990 730 S HN -0.054 8.251 8.310 -0.007 0.000 0.564 731 T N -1.447 113.100 114.554 -0.012 0.000 2.718 731 T HA 0.107 4.553 4.350 -0.017 -0.106 0.306 731 T C -2.474 172.215 174.700 -0.018 0.000 1.485 731 T CA -0.887 61.203 62.100 -0.017 0.000 0.997 731 T CB 2.023 70.879 68.868 -0.020 0.000 1.504 731 T HN -0.734 7.317 8.240 -0.011 0.183 0.497 732 A N -0.714 122.091 122.820 -0.025 0.000 2.466 732 A HA 0.284 4.689 4.320 -0.020 -0.096 0.284 732 A C -1.281 176.281 177.584 -0.035 0.000 1.049 732 A CA -0.472 51.550 52.037 -0.025 0.000 0.760 732 A CB 2.464 21.452 19.000 -0.020 0.000 1.274 732 A HN 0.339 8.464 8.150 -0.032 0.005 0.412 733 R N 4.725 125.207 120.500 -0.031 0.000 2.309 733 R HA 0.044 4.502 4.340 -0.052 -0.150 0.331 733 R C -1.300 174.981 176.300 -0.032 0.000 1.116 733 R CA -1.625 54.453 56.100 -0.037 0.000 0.970 733 R CB -1.200 29.083 30.300 -0.028 0.000 1.024 733 R HN 0.129 8.301 8.270 -0.023 0.084 0.472 734 V N 5.191 125.077 119.914 -0.047 0.000 2.547 734 V HA 0.271 4.530 4.120 -0.010 -0.145 0.299 734 V C -1.528 174.551 176.094 -0.026 0.000 1.040 734 V CA -2.210 60.072 62.300 -0.030 0.000 0.913 734 V CB 2.411 34.212 31.823 -0.036 0.000 0.992 734 V HN 1.002 9.149 8.190 -0.071 0.000 0.449 735 E N 6.128 126.339 120.200 0.018 0.000 2.035 735 E HA 0.491 4.977 4.350 0.012 -0.129 0.271 735 E C 0.012 176.678 176.600 0.110 0.000 0.953 735 E CA -2.096 54.329 56.400 0.042 0.000 0.777 735 E CB 1.322 31.049 29.700 0.045 0.000 1.104 735 E HN 0.325 8.594 8.360 0.033 0.111 0.408 736 L N 7.252 128.530 121.223 0.092 0.000 2.503 736 L HA -0.246 4.382 4.340 0.148 -0.199 0.287 736 L C 0.812 177.846 176.870 0.273 0.000 1.252 736 L CA 1.407 56.348 54.840 0.167 0.000 0.835 736 L CB 0.248 42.411 42.059 0.173 0.000 1.099 736 L HN 0.627 8.878 8.230 0.035 0.000 0.516 737 H N 1.137 120.257 119.070 0.084 0.000 2.418 737 H HA -0.070 4.511 4.556 0.043 0.000 0.300 737 H C 1.498 176.864 175.328 0.063 0.000 1.041 737 H CA 1.849 57.931 56.048 0.057 0.000 1.364 737 H CB 1.071 30.858 29.762 0.041 0.000 1.439 737 H HN 0.087 8.540 8.280 0.288 0.000 0.540 738 S N -0.394 115.442 115.700 0.227 0.000 2.325 738 S HA -0.238 4.303 4.470 0.119 0.000 0.213 738 S C 1.356 176.043 174.600 0.145 0.000 1.031 738 S CA 2.993 61.288 58.200 0.159 0.000 0.984 738 S CB 0.335 63.631 63.200 0.160 0.000 0.939 738 S HN 0.295 8.760 8.310 0.258 0.000 0.438 739 T N -2.300 112.365 114.554 0.185 0.000 3.098 739 T HA -0.206 4.216 4.350 0.119 0.000 0.266 739 T C -0.258 174.504 174.700 0.103 0.000 1.145 739 T CA 1.070 63.256 62.100 0.144 0.000 1.092 739 T CB -0.330 68.641 68.868 0.172 0.000 0.908 739 T HN -0.055 8.336 8.240 0.252 0.000 0.526 740 C N -2.602 116.761 119.300 0.106 0.000 3.886 740 C HA -0.348 4.395 4.460 0.079 -0.235 0.295 740 C C -1.401 173.620 174.990 0.053 0.000 1.411 740 C CA 0.193 59.254 59.018 0.071 0.000 2.059 740 C CB -2.672 25.093 27.740 0.042 0.000 1.329 740 C HN -0.230 7.978 8.230 0.138 0.105 0.670 741 Q N -0.698 119.135 119.800 0.056 0.000 2.394 741 Q HA 0.233 4.585 4.340 0.021 0.000 0.273 741 Q C -1.247 174.750 176.000 -0.005 0.000 1.089 741 Q CA -1.442 54.376 55.803 0.025 0.000 0.812 741 Q CB 4.448 33.204 28.738 0.031 0.000 1.353 741 Q HN -0.649 7.664 8.270 0.077 0.003 0.438 742 T N 4.464 119.007 114.554 -0.019 0.000 2.794 742 T HA 0.345 4.867 4.350 -0.035 -0.194 0.304 742 T C -0.458 174.197 174.700 -0.076 0.000 0.973 742 T CA 0.408 62.485 62.100 -0.038 0.000 0.972 742 T CB -0.261 68.594 68.868 -0.022 0.000 0.952 742 T HN 0.236 8.469 8.240 -0.011 0.000 0.509 743 I N 3.325 123.816 120.570 -0.132 0.000 2.603 743 I HA 0.467 4.549 4.170 -0.148 0.000 0.300 743 I C -1.701 174.321 176.117 -0.159 0.000 1.017 743 I CA -2.244 58.939 61.300 -0.195 0.000 1.098 743 I CB 3.355 41.102 38.000 -0.420 0.000 1.279 743 I HN 0.675 8.807 8.210 -0.130 0.000 0.437 744 S N 3.430 119.053 115.700 -0.129 0.000 2.499 744 S HA 0.267 4.890 4.470 -0.078 -0.200 0.279 744 S C -0.613 173.930 174.600 -0.095 0.000 1.219 744 S CA -0.464 57.682 58.200 -0.090 0.000 1.062 744 S CB 0.692 63.858 63.200 -0.058 0.000 0.978 744 S HN 0.173 8.409 8.310 -0.124 0.000 0.489 745 V N 5.551 125.420 119.914 -0.075 0.000 2.971 745 V HA 0.183 4.272 4.120 -0.052 0.000 0.309 745 V C -1.331 174.744 176.094 -0.032 0.000 1.130 745 V CA -2.118 60.147 62.300 -0.057 0.000 0.964 745 V CB 4.620 36.401 31.823 -0.069 0.000 1.029 745 V HN 0.445 8.482 8.190 -0.064 0.115 0.427 746 D N 3.936 124.324 120.400 -0.020 0.000 2.586 746 D HA -0.258 4.552 4.640 -0.012 -0.178 0.234 746 D C 1.187 177.481 176.300 -0.010 0.000 1.132 746 D CA 1.104 55.097 54.000 -0.012 0.000 0.860 746 D CB 0.652 41.449 40.800 -0.005 0.000 1.159 746 D HN 0.222 8.582 8.370 -0.017 0.000 0.490 747 R N 4.097 124.591 120.500 -0.010 0.000 2.133 747 R HA -0.342 3.992 4.340 -0.010 0.000 0.247 747 R C 2.053 178.350 176.300 -0.004 0.000 1.151 747 R CA 3.190 59.286 56.100 -0.008 0.000 0.971 747 R CB -0.237 30.060 30.300 -0.006 0.000 0.866 747 R HN 0.426 8.690 8.270 -0.010 0.000 0.447 748 Q N -1.839 117.960 119.800 -0.002 0.000 2.083 748 Q HA -0.185 4.155 4.340 0.000 0.000 0.198 748 Q C 1.109 177.111 176.000 0.003 0.000 0.969 748 Q CA 2.528 58.331 55.803 0.000 0.000 0.838 748 Q CB 0.479 29.218 28.738 0.001 0.000 0.900 748 Q HN -0.636 7.984 8.270 -0.003 -0.351 0.436 749 R N -3.801 116.701 120.500 0.003 0.000 2.303 749 R HA -0.262 4.084 4.340 0.011 0.000 0.225 749 R C 0.214 176.520 176.300 0.010 0.000 1.114 749 R CA 1.848 57.953 56.100 0.008 0.000 1.007 749 R CB -0.404 29.901 30.300 0.008 0.000 0.861 749 R HN -0.149 8.230 8.270 0.001 -0.108 0.471 750 L N -2.829 118.397 121.223 0.004 0.000 2.276 750 L HA 0.119 4.464 4.340 0.008 0.000 0.286 750 L C -0.659 176.213 176.870 0.004 0.000 1.061 750 L CA -0.828 54.013 54.840 0.003 0.000 0.807 750 L CB 0.629 42.685 42.059 -0.005 0.000 1.177 750 L HN -0.814 7.228 8.230 0.000 0.189 0.429 751 T N 7.862 122.420 114.554 0.006 0.000 2.910 751 T HA 0.252 4.604 4.350 0.004 0.000 0.323 751 T C 0.146 174.845 174.700 -0.001 0.000 1.091 751 T CA -0.470 61.633 62.100 0.004 0.000 0.960 751 T CB 0.275 69.147 68.868 0.007 0.000 1.024 751 T HN 0.268 8.412 8.240 0.010 0.101 0.509 752 T N 6.013 120.566 114.554 -0.001 0.000 2.709 752 T HA -0.300 4.047 4.350 -0.004 0.000 0.269 752 T C -0.120 174.577 174.700 -0.004 0.000 1.008 752 T CA 0.888 62.986 62.100 -0.003 0.000 1.194 752 T CB -0.233 68.635 68.868 -0.001 0.000 0.986 752 T HN 0.147 8.387 8.240 -0.000 0.000 0.508 753 V N 5.532 125.441 119.914 -0.008 0.000 3.214 753 V HA -0.115 3.999 4.120 -0.009 0.000 0.306 753 V C 0.553 176.644 176.094 -0.005 0.000 1.078 753 V CA 0.128 62.422 62.300 -0.010 0.000 1.077 753 V CB 0.346 32.156 31.823 -0.021 0.000 1.121 753 V HN 0.532 8.614 8.190 -0.011 0.102 0.468 754 G N 1.320 110.118 108.800 -0.004 0.000 1.985 754 G HA2 0.038 3.999 3.960 0.002 0.000 0.303 754 G HA3 0.038 3.998 3.960 0.000 0.000 0.303 754 G C -1.382 173.518 174.900 -0.000 0.000 1.730 754 G CA -0.323 44.777 45.100 -0.000 0.000 1.057 754 G HN -0.338 7.948 8.290 -0.006 0.000 0.515 755 S N 1.401 117.102 115.700 0.001 0.000 2.715 755 S HA 0.037 4.507 4.470 -0.000 0.000 0.318 755 S C 0.421 175.022 174.600 0.001 0.000 1.242 755 S CA 0.751 58.952 58.200 0.001 0.000 1.044 755 S CB 0.765 63.967 63.200 0.004 0.000 0.760 755 S HN 0.399 8.711 8.310 0.003 0.000 0.501 756 R N 2.175 122.675 120.500 -0.000 0.000 2.987 756 R HA 0.584 4.924 4.340 0.000 0.000 0.248 756 R C -1.511 174.789 176.300 -0.000 0.000 1.264 756 R CA -1.167 54.933 56.100 -0.000 0.000 1.026 756 R CB 1.103 31.403 30.300 -0.001 0.000 1.286 756 R HN 0.460 8.729 8.270 -0.001 0.000 0.483 757 R N 0.000 120.500 120.500 -0.000 0.000 0.000 757 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 757 R CA 0.000 56.100 56.100 -0.000 0.000 0.000 757 R CB 0.000 30.300 30.300 0.000 0.000 0.000 757 R HN 0.000 8.270 8.270 -0.000 0.000 0.000