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 1ef5_1_A DATA FIRST_RESID 647 DATA SEQUENCE EDTCIIRISV EDNNGNMYKS IMLTSQDKTP AVIQRAMSKH NLESDPAEEY DATA SEQUENCE ELVQVISEDK ELVIPDSANV FYAMNSQVNF DFILRKKN 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 647 E HA 0.000 4.378 4.350 0.046 0.000 0.291 647 E C 0.000 176.652 176.600 0.086 0.000 1.382 647 E CA 0.000 56.432 56.400 0.053 0.000 0.976 647 E CB 0.000 29.731 29.700 0.052 0.000 0.812 648 D N -0.140 120.344 120.400 0.140 0.000 3.400 648 D HA -0.248 4.599 4.640 0.345 0.000 0.226 648 D C -2.007 174.400 176.300 0.178 0.000 1.152 648 D CA 1.216 55.373 54.000 0.263 0.000 1.008 648 D CB -0.469 40.492 40.800 0.267 0.000 0.866 648 D HN 0.057 8.503 8.370 0.127 0.000 0.402 649 T N -4.438 110.178 114.554 0.104 0.000 3.291 649 T HA 0.404 5.068 4.350 0.067 -0.274 0.344 649 T C -1.060 173.607 174.700 -0.054 0.000 1.293 649 T CA -1.275 60.848 62.100 0.039 0.000 1.108 649 T CB 3.039 71.920 68.868 0.022 0.000 1.231 649 T HN -0.493 7.789 8.240 0.069 0.000 0.474 650 C N 2.488 121.726 119.300 -0.103 0.000 2.985 650 C HA 0.332 4.677 4.460 -0.192 0.000 0.332 650 C C -0.782 174.108 174.990 -0.165 0.000 1.164 650 C CA -0.427 58.455 59.018 -0.227 0.000 1.347 650 C CB 4.510 31.921 27.740 -0.549 0.000 1.764 650 C HN 0.668 8.867 8.230 -0.051 0.000 0.489 651 I N 5.190 125.677 120.570 -0.138 0.000 2.452 651 I HA 0.069 4.278 4.170 -0.071 -0.082 0.287 651 I C -1.750 174.289 176.117 -0.129 0.000 1.079 651 I CA -0.319 60.921 61.300 -0.099 0.000 1.387 651 I CB 0.518 38.471 38.000 -0.079 0.000 1.404 651 I HN 0.378 8.504 8.210 -0.140 0.000 0.522 652 I N 5.080 125.581 120.570 -0.114 0.000 2.330 652 I HA 0.518 4.614 4.170 -0.384 -0.156 0.289 652 I C -2.059 173.929 176.117 -0.215 0.000 1.001 652 I CA -1.849 59.322 61.300 -0.215 0.000 1.193 652 I CB 1.393 39.378 38.000 -0.024 0.000 1.345 652 I HN 0.018 8.077 8.210 -0.066 0.112 0.461 653 R N 6.701 126.989 120.500 -0.355 0.000 2.604 653 R HA 0.356 4.785 4.340 -0.063 -0.126 0.287 653 R C -2.234 173.999 176.300 -0.112 0.000 0.970 653 R CA -1.904 54.099 56.100 -0.162 0.000 0.946 653 R CB 3.842 34.063 30.300 -0.132 0.000 1.127 653 R HN -0.294 7.618 8.270 -0.596 0.000 0.473 654 I N 3.469 124.064 120.570 0.043 0.000 2.563 654 I HA 0.416 4.898 4.170 0.139 -0.228 0.285 654 I C -1.308 174.856 176.117 0.079 0.000 1.123 654 I CA -0.206 61.157 61.300 0.105 0.000 1.059 654 I CB 3.409 41.497 38.000 0.147 0.000 1.229 654 I HN -0.509 7.731 8.210 0.076 0.015 0.442 655 S N 6.105 121.829 115.700 0.040 0.000 2.667 655 S HA 0.496 4.855 4.470 -0.186 0.000 0.304 655 S C -0.369 174.100 174.600 -0.218 0.000 1.135 655 S CA -1.516 56.658 58.200 -0.043 0.000 1.125 655 S CB 0.623 63.929 63.200 0.177 0.000 0.996 655 S HN 0.051 8.399 8.310 0.063 0.000 0.474 656 V N -1.197 118.419 119.914 -0.496 0.000 2.584 656 V HA 0.392 4.411 4.120 -0.334 -0.100 0.319 656 V C -1.098 174.707 176.094 -0.481 0.000 1.363 656 V CA -0.686 61.323 62.300 -0.486 0.000 1.518 656 V CB -0.162 31.266 31.823 -0.657 0.000 1.514 656 V HN 0.589 8.321 8.190 -0.763 0.000 0.553 657 E N -0.064 119.961 120.200 -0.291 0.000 3.711 657 E HA 0.270 4.514 4.350 -0.176 0.000 0.267 657 E C -0.839 175.742 176.600 -0.031 0.000 1.198 657 E CA -0.979 55.332 56.400 -0.147 0.000 1.150 657 E CB 0.408 30.070 29.700 -0.063 0.000 1.297 657 E HN -0.238 7.938 8.360 -0.202 0.062 0.399 658 D N 0.856 121.230 120.400 -0.043 0.000 3.217 658 D HA -0.425 4.210 4.640 -0.008 0.000 0.191 658 D C -1.228 175.082 176.300 0.016 0.000 1.359 658 D CA 2.656 56.651 54.000 -0.008 0.000 1.042 658 D CB 0.737 41.533 40.800 -0.007 0.000 0.593 658 D HN 0.028 8.352 8.370 -0.077 0.000 0.656 659 N N -1.587 117.122 118.700 0.015 0.000 2.889 659 N HA -0.326 4.420 4.740 0.010 0.000 0.286 659 N C -0.453 175.069 175.510 0.021 0.000 1.721 659 N CA 0.927 53.988 53.050 0.019 0.000 1.506 659 N CB -0.233 38.273 38.487 0.032 0.000 0.882 659 N HN 0.208 8.593 8.380 0.009 0.000 0.501 660 N N 1.887 120.595 118.700 0.013 0.000 2.370 660 N HA -0.014 4.737 4.740 0.018 0.000 0.198 660 N C -0.228 175.290 175.510 0.012 0.000 1.156 660 N CA 0.567 53.625 53.050 0.014 0.000 0.839 660 N CB 0.163 38.656 38.487 0.009 0.000 0.989 660 N HN 0.308 8.693 8.380 0.009 0.000 0.468 661 G N -1.565 107.241 108.800 0.010 0.000 2.501 661 G HA2 0.066 4.028 3.960 0.004 0.000 0.211 661 G HA3 0.066 4.024 3.960 -0.003 0.000 0.211 661 G C -1.154 173.746 174.900 -0.001 0.000 1.409 661 G CA -0.670 44.432 45.100 0.003 0.000 0.531 661 G HN -0.036 8.165 8.290 0.011 0.096 1.086 662 N N 2.439 121.134 118.700 -0.008 0.000 2.236 662 N HA -0.220 4.483 4.740 -0.062 0.000 0.274 662 N C -0.878 174.621 175.510 -0.017 0.000 1.339 662 N CA 0.986 54.012 53.050 -0.039 0.000 0.845 662 N CB 0.717 39.176 38.487 -0.048 0.000 1.091 662 N HN -0.093 8.284 8.380 -0.005 0.000 0.489 663 M N 1.192 120.764 119.600 -0.045 0.000 2.277 663 M HA 0.249 4.763 4.480 0.056 0.000 0.350 663 M C -1.064 175.212 176.300 -0.040 0.000 1.180 663 M CA 0.300 55.601 55.300 0.002 0.000 1.103 663 M CB 1.181 33.777 32.600 -0.007 0.000 1.577 663 M HN -0.118 8.133 8.290 -0.065 0.000 0.459 664 Y N 2.076 122.377 120.300 0.003 0.000 2.763 664 Y HA 0.186 4.771 4.550 0.058 0.000 0.230 664 Y C 0.180 176.137 175.900 0.096 0.000 1.030 664 Y CA 0.865 58.994 58.100 0.049 0.000 1.462 664 Y CB 1.481 39.946 38.460 0.008 0.000 1.299 664 Y HN 0.074 8.490 8.280 0.226 0.000 0.491 665 K N -1.591 118.974 120.400 0.275 0.000 2.168 665 K HA 0.288 4.696 4.320 0.147 0.000 0.239 665 K C -1.056 175.581 176.600 0.063 0.000 0.999 665 K CA -0.937 55.441 56.287 0.152 0.000 0.900 665 K CB 1.701 34.287 32.500 0.143 0.000 1.111 665 K HN -0.409 7.911 8.250 0.293 0.105 0.452 666 S N -1.208 114.508 115.700 0.028 0.000 3.895 666 S HA 0.016 4.587 4.470 -0.054 -0.134 0.096 666 S C -1.608 172.983 174.600 -0.015 0.000 0.858 666 S CA 0.178 58.368 58.200 -0.017 0.000 0.827 666 S CB 0.011 63.203 63.200 -0.013 0.000 1.078 666 S HN 0.270 8.604 8.310 0.040 0.000 0.717 667 I N -1.660 118.909 120.570 -0.002 0.000 2.353 667 I HA 0.293 4.462 4.170 -0.001 0.000 0.293 667 I C -0.791 175.323 176.117 -0.005 0.000 0.992 667 I CA -0.947 60.355 61.300 0.003 0.000 1.268 667 I CB 1.707 39.719 38.000 0.020 0.000 1.387 667 I HN -0.588 7.627 8.210 0.009 0.000 0.478 668 M N 6.478 126.071 119.600 -0.011 0.000 3.690 668 M HA 0.279 4.917 4.480 -0.034 -0.179 0.209 668 M C -1.069 175.235 176.300 0.007 0.000 1.403 668 M CA -0.919 54.371 55.300 -0.017 0.000 1.621 668 M CB -2.167 30.418 32.600 -0.025 0.000 1.056 668 M HN 0.305 8.589 8.290 -0.009 0.000 0.593 669 L N 2.038 123.276 121.223 0.026 0.000 2.484 669 L HA -0.320 4.041 4.340 0.035 0.000 0.297 669 L C 1.837 178.737 176.870 0.049 0.000 1.292 669 L CA 1.154 56.020 54.840 0.043 0.000 0.827 669 L CB -0.017 42.082 42.059 0.066 0.000 1.077 669 L HN -0.498 7.681 8.230 0.027 0.067 0.560 670 T N -0.130 114.454 114.554 0.051 0.000 2.536 670 T HA -0.406 3.971 4.350 0.045 0.000 0.263 670 T C -0.171 174.586 174.700 0.095 0.000 1.115 670 T CA 3.919 66.052 62.100 0.055 0.000 1.180 670 T CB 0.328 69.220 68.868 0.041 0.000 0.864 670 T HN 0.567 8.834 8.240 0.045 0.000 0.419 671 S N -5.145 110.630 115.700 0.125 0.000 3.459 671 S HA 0.025 4.664 4.470 0.281 0.000 0.117 671 S C -1.550 173.192 174.600 0.238 0.000 0.859 671 S CA 0.490 58.840 58.200 0.249 0.000 0.826 671 S CB -0.298 63.087 63.200 0.310 0.000 1.338 671 S HN -0.059 8.310 8.310 0.099 0.000 0.668 672 Q N 1.194 121.125 119.800 0.219 0.000 2.743 672 Q HA 0.062 4.694 4.340 0.252 -0.141 0.219 672 Q C -3.052 173.054 176.000 0.176 0.000 0.779 672 Q CA 0.276 56.189 55.803 0.184 0.000 1.089 672 Q CB 1.525 30.296 28.738 0.055 0.000 1.603 672 Q HN -0.272 8.118 8.270 0.200 0.000 0.511 673 D N 1.270 121.811 120.400 0.234 0.000 2.712 673 D HA 0.199 4.927 4.640 0.147 0.000 0.231 673 D C -1.897 174.551 176.300 0.245 0.000 1.105 673 D CA 0.718 54.835 54.000 0.195 0.000 0.762 673 D CB 1.945 42.846 40.800 0.169 0.000 2.410 673 D HN 0.117 8.965 8.370 0.318 -0.287 0.467 674 K N 0.959 121.470 120.400 0.185 0.000 3.069 674 K HA 0.014 4.469 4.320 0.225 0.000 0.280 674 K C -0.849 175.807 176.600 0.094 0.000 2.717 674 K CA 0.676 57.065 56.287 0.168 0.000 1.549 674 K CB 1.352 33.951 32.500 0.164 0.000 2.952 674 K HN 0.168 8.504 8.250 0.143 0.000 0.391 675 T N 2.404 116.996 114.554 0.063 0.000 2.477 675 T HA -0.155 4.201 4.350 0.010 0.000 0.387 675 T C -0.702 174.025 174.700 0.045 0.000 1.056 675 T CA 0.564 62.685 62.100 0.034 0.000 1.058 675 T CB -1.935 66.951 68.868 0.031 0.000 1.021 675 T HN -0.425 7.859 8.240 0.073 0.000 0.546 676 P HA -0.456 3.989 4.420 0.042 0.000 0.223 676 P C 1.244 178.576 177.300 0.052 0.000 1.153 676 P CA 3.415 66.538 63.100 0.038 0.000 0.853 676 P CB -0.567 31.148 31.700 0.024 0.000 0.777 677 A N -3.317 119.536 122.820 0.055 0.000 1.858 677 A HA -0.254 4.097 4.320 0.052 0.000 0.216 677 A C 2.275 179.906 177.584 0.078 0.000 1.190 677 A CA 3.025 55.099 52.037 0.061 0.000 0.617 677 A CB -0.604 18.434 19.000 0.062 0.000 0.827 677 A HN -0.131 7.988 8.150 0.051 0.061 0.443 678 V N -0.982 118.991 119.914 0.098 0.000 2.453 678 V HA -0.335 3.855 4.120 0.117 0.000 0.247 678 V C 1.746 177.912 176.094 0.120 0.000 1.048 678 V CA 3.770 66.145 62.300 0.125 0.000 1.049 678 V CB -0.247 31.680 31.823 0.173 0.000 0.672 678 V HN -0.077 8.172 8.190 0.098 0.000 0.457 679 I N -0.940 119.696 120.570 0.109 0.000 2.423 679 I HA -0.576 3.672 4.170 0.129 0.000 0.254 679 I C 2.013 178.185 176.117 0.092 0.000 1.151 679 I CA 3.887 65.253 61.300 0.111 0.000 1.421 679 I CB -0.505 37.555 38.000 0.100 0.000 1.079 679 I HN -0.736 7.532 8.210 0.097 0.000 0.431 680 Q N -0.585 119.262 119.800 0.079 0.000 2.212 680 Q HA -0.322 4.056 4.340 0.063 0.000 0.199 680 Q C 1.884 177.924 176.000 0.067 0.000 0.950 680 Q CA 3.073 58.915 55.803 0.066 0.000 0.863 680 Q CB 0.118 28.890 28.738 0.056 0.000 0.944 680 Q HN -0.281 7.906 8.270 0.078 0.129 0.465 681 R N -1.592 118.953 120.500 0.075 0.000 2.120 681 R HA -0.311 4.066 4.340 0.062 0.000 0.234 681 R C 2.183 178.536 176.300 0.089 0.000 1.123 681 R CA 3.055 59.200 56.100 0.075 0.000 0.975 681 R CB -0.121 30.227 30.300 0.080 0.000 0.866 681 R HN -0.655 7.570 8.270 0.080 0.092 0.446 682 A N -3.161 119.718 122.820 0.098 0.000 1.997 682 A HA -0.068 4.350 4.320 0.163 0.000 0.212 682 A C 1.490 179.126 177.584 0.085 0.000 1.178 682 A CA 2.158 54.265 52.037 0.117 0.000 0.698 682 A CB 0.153 19.212 19.000 0.097 0.000 0.842 682 A HN -0.594 7.598 8.150 0.095 0.015 0.458 683 M N -2.197 117.424 119.600 0.036 0.000 2.329 683 M HA -0.193 4.239 4.480 -0.080 0.000 0.244 683 M C 2.122 178.455 176.300 0.055 0.000 1.156 683 M CA 3.232 58.528 55.300 -0.007 0.000 1.192 683 M CB 0.342 32.929 32.600 -0.022 0.000 1.241 683 M HN -0.533 7.787 8.290 0.050 0.000 0.465 684 S N -0.768 114.964 115.700 0.053 0.000 2.413 684 S HA -0.363 4.138 4.470 0.050 0.000 0.237 684 S C 1.421 176.061 174.600 0.067 0.000 1.044 684 S CA 2.845 61.078 58.200 0.055 0.000 1.024 684 S CB -0.171 63.058 63.200 0.048 0.000 0.829 684 S HN 0.103 8.443 8.310 0.050 0.000 0.475 685 K N 0.020 120.467 120.400 0.078 0.000 1.969 685 K HA -0.195 4.146 4.320 0.036 0.000 0.220 685 K C 1.086 177.741 176.600 0.092 0.000 1.040 685 K CA 1.873 58.199 56.287 0.065 0.000 0.981 685 K CB -0.079 32.462 32.500 0.069 0.000 0.746 685 K HN -0.718 7.551 8.250 0.081 0.029 0.444 686 H N -1.197 117.945 119.070 0.120 0.000 2.650 686 H HA -0.223 4.394 4.556 0.102 0.000 0.297 686 H C 0.472 175.864 175.328 0.106 0.000 1.038 686 H CA 2.507 58.645 56.048 0.150 0.000 1.103 686 H CB 0.655 30.637 29.762 0.366 0.000 1.451 686 H HN -0.050 8.398 8.280 0.280 0.000 0.680 687 N N -4.449 114.426 118.700 0.292 0.000 3.872 687 N HA -0.091 4.710 4.740 0.102 0.000 0.107 687 N C -1.757 173.804 175.510 0.084 0.000 0.867 687 N CA 0.122 53.257 53.050 0.142 0.000 3.018 687 N CB -1.238 37.330 38.487 0.135 0.000 1.338 687 N HN -0.090 8.497 8.380 0.346 0.000 0.798 688 L N -4.386 116.850 121.223 0.021 0.000 2.225 688 L HA 0.533 4.855 4.340 -0.030 0.000 0.257 688 L C -1.188 175.626 176.870 -0.092 0.000 1.101 688 L CA -2.094 52.706 54.840 -0.066 0.000 1.073 688 L CB 0.153 42.096 42.059 -0.193 0.000 1.627 688 L HN -1.003 7.239 8.230 0.020 0.000 0.518 689 E N -0.439 119.668 120.200 -0.155 0.000 2.521 689 E HA -0.244 4.082 4.350 -0.038 0.000 0.269 689 E C -0.670 175.903 176.600 -0.045 0.000 1.182 689 E CA 1.427 57.757 56.400 -0.117 0.000 1.053 689 E CB 0.585 30.109 29.700 -0.293 0.000 1.013 689 E HN -0.214 8.223 8.360 -0.197 -0.195 0.470 690 S N 0.729 116.486 115.700 0.095 0.000 2.548 690 S HA 0.116 4.650 4.470 0.107 0.000 0.286 690 S C -0.938 173.818 174.600 0.260 0.000 1.098 690 S CA -0.514 57.770 58.200 0.140 0.000 0.930 690 S CB 2.492 65.740 63.200 0.079 0.000 1.070 690 S HN -0.157 8.229 8.310 0.128 0.000 0.480 691 D N -2.399 118.129 120.400 0.213 0.000 10.093 691 D HA -0.163 4.519 4.640 0.070 0.000 0.316 691 D C -1.949 174.304 176.300 -0.078 0.000 2.832 691 D CA 0.439 54.497 54.000 0.097 0.000 2.528 691 D CB -0.877 39.939 40.800 0.026 0.000 1.079 691 D HN 0.273 8.745 8.370 0.171 0.000 0.829 692 P HA 0.093 2.611 4.420 -3.289 -0.071 0.244 692 P C -0.436 176.456 177.300 -0.680 0.000 1.632 692 P CA -0.276 62.070 63.100 -1.258 0.000 0.944 692 P CB -0.068 31.275 31.700 -0.594 0.000 1.569 693 A N 2.269 124.842 122.820 -0.411 0.000 2.279 693 A HA -0.278 3.931 4.320 -0.186 0.000 0.190 693 A C 0.991 178.437 177.584 -0.229 0.000 1.210 693 A CA 2.650 54.547 52.037 -0.232 0.000 0.768 693 A CB -0.341 18.576 19.000 -0.137 0.000 0.887 693 A HN 0.171 7.991 8.150 -0.342 0.125 0.530 694 E N -3.141 116.964 120.200 -0.158 0.000 2.256 694 E HA -0.038 4.243 4.350 -0.114 0.000 0.198 694 E C 1.938 178.490 176.600 -0.081 0.000 0.908 694 E CA 0.599 56.934 56.400 -0.108 0.000 0.915 694 E CB 0.708 30.371 29.700 -0.061 0.000 0.890 694 E HN -0.019 8.266 8.360 -0.125 0.000 0.484 695 E N -1.852 118.319 120.200 -0.047 0.000 2.136 695 E HA -0.329 4.046 4.350 0.041 0.000 0.202 695 E C -1.310 175.358 176.600 0.114 0.000 1.019 695 E CA 2.902 59.329 56.400 0.046 0.000 0.819 695 E CB 0.328 30.093 29.700 0.108 0.000 0.739 695 E HN -0.091 8.236 8.360 -0.057 0.000 0.458 696 Y N -9.302 110.986 120.300 -0.020 0.000 2.571 696 Y HA 0.399 5.011 4.550 -0.020 -0.074 0.341 696 Y C -2.596 173.288 175.900 -0.025 0.000 1.076 696 Y CA -2.615 55.471 58.100 -0.023 0.000 1.029 696 Y CB 2.721 41.163 38.460 -0.029 0.000 1.308 696 Y HN -0.773 7.361 8.280 -0.236 0.005 0.461 697 E N -1.021 119.214 120.200 0.058 0.000 2.320 697 E HA 0.515 4.700 4.350 -0.276 0.000 0.264 697 E C -1.613 175.059 176.600 0.120 0.000 0.923 697 E CA -2.123 54.238 56.400 -0.064 0.000 0.796 697 E CB 4.714 34.389 29.700 -0.042 0.000 1.262 697 E HN -0.293 8.189 8.360 0.203 0.000 0.428 698 L N -5.120 116.130 121.223 0.044 0.000 2.235 698 L HA 0.878 5.426 4.340 0.134 -0.127 0.260 698 L C -1.312 175.563 176.870 0.008 0.000 1.025 698 L CA -1.639 53.252 54.840 0.085 0.000 0.836 698 L CB 3.095 45.217 42.059 0.104 0.000 1.395 698 L HN 0.134 8.336 8.230 -0.047 0.000 0.443 699 V N -2.027 117.894 119.914 0.011 0.000 2.671 699 V HA 0.386 4.742 4.120 -0.068 -0.277 0.292 699 V C -1.340 174.744 176.094 -0.016 0.000 1.115 699 V CA -0.543 61.741 62.300 -0.027 0.000 0.918 699 V CB 3.621 35.444 31.823 0.000 0.000 1.036 699 V HN -0.255 7.968 8.190 0.055 0.000 0.445 700 Q N 7.253 126.973 119.800 -0.134 0.000 2.323 700 Q HA 0.132 4.778 4.340 0.277 -0.139 0.257 700 Q C -0.707 175.274 176.000 -0.031 0.000 1.022 700 Q CA -0.105 55.641 55.803 -0.096 0.000 0.919 700 Q CB 0.203 28.565 28.738 -0.627 0.000 1.220 700 Q HN 0.202 8.241 8.270 -0.207 0.108 0.427 701 V N 6.254 126.204 119.914 0.061 0.000 2.488 701 V HA -0.116 3.998 4.120 -0.010 0.000 0.277 701 V C -1.194 174.895 176.094 -0.009 0.000 1.046 701 V CA 1.101 63.408 62.300 0.012 0.000 0.986 701 V CB 0.384 32.225 31.823 0.030 0.000 0.989 701 V HN -0.323 7.959 8.190 0.153 0.000 0.475 702 I N 6.201 126.757 120.570 -0.024 0.000 4.518 702 I HA 0.329 4.501 4.170 0.004 0.000 0.247 702 I C 0.011 176.140 176.117 0.020 0.000 0.994 702 I CA -1.711 59.584 61.300 -0.009 0.000 2.009 702 I CB 1.989 39.969 38.000 -0.033 0.000 1.547 702 I HN 0.191 8.387 8.210 -0.024 0.000 0.463 703 S N -3.046 112.665 115.700 0.018 0.000 2.622 703 S HA 0.022 4.502 4.470 0.017 0.000 0.275 703 S C -1.755 172.856 174.600 0.018 0.000 1.112 703 S CA -0.633 57.579 58.200 0.021 0.000 0.837 703 S CB 2.039 65.259 63.200 0.032 0.000 1.082 703 S HN -0.332 7.984 8.310 0.012 0.000 0.456 704 E N 0.948 121.157 120.200 0.015 0.000 3.673 704 E HA -0.373 3.984 4.350 0.011 0.000 0.332 704 E C -0.882 175.724 176.600 0.009 0.000 1.360 704 E CA 2.262 58.670 56.400 0.013 0.000 1.757 704 E CB -0.397 29.313 29.700 0.018 0.000 1.646 704 E HN 0.410 8.778 8.360 0.014 0.000 0.353 705 D N 1.956 122.362 120.400 0.010 0.000 2.586 705 D HA 0.191 4.831 4.640 0.001 0.000 0.254 705 D C -1.507 174.795 176.300 0.004 0.000 1.248 705 D CA 0.503 54.505 54.000 0.005 0.000 0.843 705 D CB 0.866 41.669 40.800 0.005 0.000 1.332 705 D HN -0.036 8.343 8.370 0.015 0.000 0.523 706 K N 0.775 121.173 120.400 -0.003 0.000 2.987 706 K HA 0.100 4.416 4.320 -0.007 0.000 0.224 706 K C -2.180 174.395 176.600 -0.042 0.000 1.209 706 K CA -0.015 56.266 56.287 -0.010 0.000 0.971 706 K CB 1.275 33.782 32.500 0.013 0.000 1.252 706 K HN -0.230 8.017 8.250 -0.006 0.000 0.580 707 E N 0.603 120.774 120.200 -0.048 0.000 2.199 707 E HA 0.623 5.151 4.350 -0.096 -0.236 0.269 707 E C -1.182 175.361 176.600 -0.095 0.000 0.899 707 E CA -1.777 54.578 56.400 -0.074 0.000 0.772 707 E CB 2.296 31.967 29.700 -0.047 0.000 1.155 707 E HN -0.286 8.053 8.360 -0.036 0.000 0.408 708 L N 1.889 123.023 121.223 -0.148 0.000 2.332 708 L HA 0.515 4.787 4.340 -0.113 0.000 0.269 708 L C -1.330 175.452 176.870 -0.146 0.000 1.016 708 L CA -1.061 53.685 54.840 -0.157 0.000 0.809 708 L CB 2.387 44.303 42.059 -0.239 0.000 1.280 708 L HN -0.043 8.075 8.230 -0.186 0.000 0.447 709 V N -3.044 116.796 119.914 -0.123 0.000 3.216 709 V HA 0.270 4.502 4.120 -0.105 -0.174 0.302 709 V C -0.967 175.063 176.094 -0.106 0.000 1.286 709 V CA -1.645 60.593 62.300 -0.103 0.000 1.048 709 V CB 4.009 35.789 31.823 -0.073 0.000 1.081 709 V HN -0.032 8.090 8.190 -0.114 0.000 0.442 710 I N -2.281 118.223 120.570 -0.111 0.000 9.048 710 I HA -0.321 3.745 4.170 -0.172 0.000 0.126 710 I C -2.078 173.966 176.117 -0.121 0.000 1.834 710 I CA 0.983 62.204 61.300 -0.131 0.000 2.085 710 I CB -0.450 37.487 38.000 -0.106 0.000 3.888 710 I HN 0.037 8.186 8.210 -0.102 0.000 0.184 711 P HA 0.021 4.396 4.420 -0.075 0.000 0.310 711 P C -0.990 176.271 177.300 -0.066 0.000 1.309 711 P CA -0.038 63.011 63.100 -0.086 0.000 0.753 711 P CB 0.587 32.238 31.700 -0.082 0.000 1.491 712 D N -5.692 114.683 120.400 -0.041 0.000 2.978 712 D HA -0.256 4.374 4.640 -0.016 0.000 0.205 712 D C -0.877 175.408 176.300 -0.026 0.000 1.093 712 D CA 1.647 55.630 54.000 -0.028 0.000 1.006 712 D CB -0.402 40.377 40.800 -0.036 0.000 1.116 712 D HN 0.235 8.587 8.370 -0.031 0.000 0.419 713 S N -0.482 115.195 115.700 -0.038 0.000 2.429 713 S HA -0.111 4.339 4.470 -0.034 0.000 0.292 713 S C -0.044 174.561 174.600 0.009 0.000 1.183 713 S CA 0.931 59.110 58.200 -0.036 0.000 1.088 713 S CB -0.370 62.774 63.200 -0.093 0.000 1.018 713 S HN -0.261 7.931 8.310 -0.050 0.088 0.511 714 A N 8.395 131.228 122.820 0.022 0.000 3.077 714 A HA -0.084 4.263 4.320 0.046 0.000 0.255 714 A C -1.046 176.589 177.584 0.084 0.000 1.728 714 A CA -0.476 51.588 52.037 0.044 0.000 1.383 714 A CB -1.516 17.500 19.000 0.026 0.000 1.097 714 A HN 0.328 8.485 8.150 0.010 0.000 0.634 715 N N -4.243 114.541 118.700 0.139 0.000 2.800 715 N HA -0.393 4.580 4.740 0.387 0.000 0.250 715 N C -1.020 174.664 175.510 0.290 0.000 1.078 715 N CA 0.823 54.036 53.050 0.270 0.000 0.804 715 N CB -0.492 38.112 38.487 0.195 0.000 1.135 715 N HN -0.183 8.199 8.380 0.117 0.068 0.565 716 V N -4.220 115.801 119.914 0.177 0.000 2.691 716 V HA -0.310 3.874 4.120 0.107 0.000 0.262 716 V C -0.769 175.519 176.094 0.324 0.000 0.954 716 V CA 2.266 64.657 62.300 0.152 0.000 1.171 716 V CB -2.492 29.366 31.823 0.058 0.000 0.957 716 V HN -0.146 8.059 8.190 0.114 0.053 0.466 717 F N 4.383 124.436 119.950 0.173 0.000 1.717 717 F HA -0.066 4.573 4.527 0.187 0.000 0.259 717 F C -1.784 174.143 175.800 0.212 0.000 1.252 717 F CA 0.668 58.817 58.000 0.248 0.000 1.273 717 F CB -0.220 39.094 39.000 0.524 0.000 2.021 717 F HN -0.455 7.933 8.300 0.146 0.000 0.124 718 Y N 2.886 122.212 120.300 -1.624 0.000 2.571 718 Y HA 0.091 4.223 4.550 -1.113 -0.250 0.294 718 Y C 1.167 176.794 175.900 -0.455 0.000 1.141 718 Y CA 1.348 58.695 58.100 -1.255 0.000 1.308 718 Y CB 0.047 37.728 38.460 -1.299 0.000 1.002 718 Y HN -0.639 6.762 8.280 -1.465 0.000 0.551 719 A N -1.407 121.356 122.820 -0.095 0.000 1.940 719 A HA -0.326 3.976 4.320 -0.031 0.000 0.221 719 A C 0.913 178.499 177.584 0.004 0.000 1.190 719 A CA 2.405 54.429 52.037 -0.022 0.000 0.647 719 A CB -0.255 18.746 19.000 0.002 0.000 0.821 719 A HN 0.019 8.114 8.150 -0.125 -0.021 0.457 720 M N -4.966 114.640 119.600 0.009 0.000 2.251 720 M HA 0.029 4.524 4.480 0.025 0.000 0.308 720 M C -0.253 176.062 176.300 0.025 0.000 0.967 720 M CA 0.108 55.423 55.300 0.024 0.000 1.103 720 M CB 1.623 34.239 32.600 0.027 0.000 1.815 720 M HN -0.346 7.940 8.290 -0.000 0.003 0.623 721 N N -2.527 116.172 118.700 -0.002 0.000 3.485 721 N HA 0.089 4.811 4.740 -0.030 0.000 0.364 721 N C -3.036 172.436 175.510 -0.064 0.000 1.437 721 N CA -0.047 52.989 53.050 -0.022 0.000 0.853 721 N CB 0.317 38.824 38.487 0.033 0.000 2.213 721 N HN -0.404 7.960 8.380 -0.027 0.000 0.471 722 S N -0.761 114.973 115.700 0.056 0.000 2.903 722 S HA 0.378 5.260 4.470 0.687 0.000 0.314 722 S C -2.180 172.547 174.600 0.211 0.000 1.177 722 S CA -1.038 57.307 58.200 0.241 0.000 0.859 722 S CB 2.254 65.459 63.200 0.008 0.000 1.265 722 S HN -0.040 8.295 8.310 0.042 0.000 0.584 723 Q N -0.561 119.337 119.800 0.163 0.000 2.913 723 Q HA 0.333 4.733 4.340 0.099 0.000 0.208 723 Q C -0.708 175.375 176.000 0.139 0.000 0.848 723 Q CA -0.130 55.768 55.803 0.158 0.000 1.227 723 Q CB 0.961 29.834 28.738 0.224 0.000 1.647 723 Q HN 0.103 8.403 8.270 0.049 0.000 0.591 724 V N -3.370 116.577 119.914 0.055 0.000 2.102 724 V HA -0.510 3.613 4.120 0.004 0.000 0.121 724 V C -1.905 174.201 176.094 0.020 0.000 2.705 724 V CA 0.990 63.311 62.300 0.034 0.000 2.040 724 V CB 0.200 32.058 31.823 0.058 0.000 1.194 724 V HN 0.162 8.375 8.190 0.038 0.000 0.445 725 N N -0.700 118.018 118.700 0.030 0.000 2.381 725 N HA -0.156 4.517 4.740 -0.113 0.000 0.254 725 N C -1.052 174.611 175.510 0.254 0.000 1.264 725 N CA 0.073 53.128 53.050 0.010 0.000 0.942 725 N CB 0.828 39.303 38.487 -0.019 0.000 1.190 725 N HN -0.348 8.048 8.380 0.027 0.000 0.495 726 F N -1.355 118.450 119.950 -0.241 0.000 2.444 726 F HA 0.220 4.674 4.527 -0.122 0.000 0.342 726 F C -1.182 174.263 175.800 -0.591 0.000 1.121 726 F CA -2.255 55.551 58.000 -0.323 0.000 0.997 726 F CB 1.632 40.417 39.000 -0.358 0.000 1.130 726 F HN -0.449 7.862 8.300 0.018 0.000 0.454 727 D N 1.879 122.053 120.400 -0.376 0.000 2.575 727 D HA 0.191 4.534 4.640 -0.496 0.000 0.250 727 D C -2.699 173.554 176.300 -0.078 0.000 1.279 727 D CA -0.739 53.044 54.000 -0.362 0.000 0.925 727 D CB 2.057 42.796 40.800 -0.101 0.000 1.261 727 D HN 0.043 8.340 8.370 -0.121 0.000 0.567 728 F N 1.003 120.945 119.950 -0.013 0.000 2.426 728 F HA 0.363 5.008 4.527 -0.049 -0.148 0.348 728 F C -0.876 174.924 175.800 0.001 0.000 1.124 728 F CA -3.456 54.530 58.000 -0.023 0.000 1.008 728 F CB 1.825 40.817 39.000 -0.014 0.000 1.139 728 F HN 0.260 8.246 8.300 -0.523 0.000 0.452 729 I N 3.349 124.030 120.570 0.185 0.000 2.362 729 I HA 0.246 4.469 4.170 0.088 0.000 0.289 729 I C -1.161 175.011 176.117 0.092 0.000 0.994 729 I CA -1.743 59.619 61.300 0.103 0.000 1.158 729 I CB 0.525 38.568 38.000 0.070 0.000 1.315 729 I HN -0.196 8.124 8.210 0.183 0.000 0.451 730 L N 5.939 127.200 121.223 0.063 0.000 2.319 730 L HA 0.649 5.200 4.340 0.143 -0.126 0.267 730 L C -0.598 176.271 176.870 -0.002 0.000 1.011 730 L CA -1.159 53.733 54.840 0.088 0.000 0.818 730 L CB 2.719 44.856 42.059 0.130 0.000 1.316 730 L HN 0.388 8.534 8.230 0.028 0.101 0.432 731 R N -1.239 119.301 120.500 0.065 0.000 2.680 731 R HA 0.358 4.641 4.340 -0.094 0.000 0.269 731 R C -1.704 174.640 176.300 0.074 0.000 1.026 731 R CA -0.957 55.141 56.100 -0.002 0.000 0.889 731 R CB 2.657 32.970 30.300 0.022 0.000 1.241 731 R HN 0.319 8.717 8.270 0.214 0.000 0.463 732 K N 0.621 121.028 120.400 0.012 0.000 2.339 732 K HA -0.215 4.201 4.320 0.159 0.000 0.260 732 K C -0.018 176.646 176.600 0.106 0.000 0.989 732 K CA 1.615 57.952 56.287 0.083 0.000 0.888 732 K CB 0.199 32.711 32.500 0.020 0.000 0.983 732 K HN 0.336 8.559 8.250 -0.045 0.000 0.515 733 K N -0.848 119.613 120.400 0.101 0.000 2.007 733 K HA 0.195 4.543 4.320 0.047 0.000 0.251 733 K C -1.074 175.550 176.600 0.039 0.000 0.799 733 K CA -1.801 54.522 56.287 0.060 0.000 0.656 733 K CB 2.152 34.686 32.500 0.057 0.000 1.646 733 K HN 0.334 8.650 8.250 0.111 0.000 0.479 734 N N 0.000 118.714 118.700 0.023 0.000 1.763 734 N HA 0.000 4.748 4.740 0.013 0.000 0.220 734 N CA 0.000 53.059 53.050 0.014 0.000 0.885 734 N CB 0.000 38.490 38.487 0.004 0.000 1.341 734 N HN 0.000 8.390 8.380 0.017 0.000 0.667