============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 98 rings ring int. center anis. iso. PHE 34 1.000 -49.993 113.278 41.369 -99.200 -91.000 TYR 56 0.840 -16.662 97.282 42.300 -99.200 -91.000 PHE 64 1.000 -24.380 112.538 37.965 -99.200 -91.000 HIS 81 0.900 -48.542 91.562 34.018 -99.200 -91.000 TYR 120 0.840 -46.458 86.384 21.475 -99.200 -91.000 TYR 121 0.840 -40.072 89.099 25.909 -99.200 -91.000 HIS 123 0.900 -37.235 89.230 17.068 -99.200 -91.000 HIS 125 0.900 -37.695 90.422 10.383 -99.200 -91.000 HIS 127 0.900 -37.232 96.227 2.912 -99.200 -91.000 TRP 182 1.040 -43.718 123.301 16.095 -99.200 -91.000 TRP6 182 1.020 -42.079 121.595 15.996 -99.200 -91.000 HIS 198 0.900 -44.397 109.711 17.031 -99.200 -91.000 PHE 205 1.000 -31.105 96.526 19.379 -99.200 -91.000 TYR 208 0.840 -26.073 95.862 13.508 -99.200 -91.000 TYR 212 0.840 -31.133 94.307 9.067 -99.200 -91.000 HIS 222 0.900 -46.664 101.820 28.398 -99.200 -91.000 TRP 237 1.040 -40.560 97.717 15.667 -99.200 -91.000 TRP6 237 1.020 -42.109 98.252 13.955 -99.200 -91.000 HIS 238 0.900 -35.184 92.108 13.184 -99.200 -91.000 HIS 251 0.900 -26.975 111.053 26.524 -99.200 -91.000 PHE 257 1.000 -17.234 118.607 41.882 -99.200 -91.000 TYR 274 0.840 -35.576 114.126 38.126 -99.200 -91.000 PHE 278 1.000 -40.328 113.078 35.234 -99.200 -91.000 TYR 296 0.840 -26.002 131.617 33.738 -99.200 -91.000 PHE 369 1.000 -20.870 130.432 48.316 -99.200 -91.000 PHE 380 1.000 -25.251 120.566 27.593 -99.200 -91.000 HIS 385 0.900 -23.381 106.877 22.416 -99.200 -91.000 HIS 387 0.900 -21.066 109.697 12.382 -99.200 -91.000 TRP 396 1.040 -11.607 118.851 20.883 -99.200 -91.000 TRP6 396 1.020 -12.712 117.735 22.658 -99.200 -91.000 HIS 401 0.900 -13.529 123.880 24.608 -99.200 -91.000 PHE 403 1.000 -13.622 113.225 21.236 -99.200 -91.000 HIS 413 0.900 -29.579 112.732 4.723 -99.200 -91.000 PHE 444 1.000 -41.302 108.729 -2.222 -99.200 -91.000 TRP 465 1.040 -10.776 118.983 29.315 -99.200 -91.000 TRP6 465 1.020 -12.890 118.264 28.522 -99.200 -91.000 HIS 477 0.900 -3.095 115.223 48.612 -99.200 -91.000 TYR 478 0.840 -5.750 115.224 42.246 -99.200 -91.000 PHE 480 1.000 -12.114 109.859 49.061 -99.200 -91.000 HIS 481 0.900 -10.304 115.251 42.524 -99.200 -91.000 PHE 482 1.000 -15.941 108.624 43.594 -99.200 -91.000 HIS 507 0.900 -2.506 99.163 26.532 -99.200 -91.000 TYR 511 0.840 -4.208 99.306 35.928 -99.200 -91.000 PHE 549 1.000 -18.906 106.148 20.679 -99.200 -91.000 TYR 553 0.840 -28.023 105.250 23.062 -99.200 -91.000 PHE 558 1.000 -28.809 87.213 27.513 -99.200 -91.000 HIS 579 0.900 -44.511 62.346 13.204 -99.200 -91.000 TRP 581 1.040 -49.777 53.087 10.730 -99.200 -91.000 TRP6 581 1.020 -48.018 51.762 11.595 -99.200 -91.000 HIS 582 0.900 -43.878 56.168 11.143 -99.200 -91.000 HIS 585 0.900 -50.104 51.433 14.631 -99.200 -91.000 PHE 589 1.000 -42.076 59.566 16.226 -99.200 -91.000 TRP 595 1.040 -35.767 64.638 7.376 -99.200 -91.000 TRP6 595 1.020 -37.898 64.593 6.351 -99.200 -91.000 TRP 599 1.040 -33.381 55.162 18.324 -99.200 -91.000 TRP6 599 1.020 -33.070 55.884 20.555 -99.200 -91.000 TYR 600 0.840 -36.970 52.380 21.015 -99.200 -91.000 TYR 601 0.840 -42.200 51.742 14.451 -99.200 -91.000 TYR 613 0.840 -32.532 39.204 20.653 -99.200 -91.000 PHE 644 1.000 -22.050 66.231 -12.355 -99.200 -91.000 TYR 649 0.840 -22.357 58.455 -7.255 -99.200 -91.000 TYR 653 0.840 -22.803 55.169 -10.559 -99.200 -91.000 TYR 663 0.840 -22.727 51.885 -1.624 -99.200 -91.000 PHE 674 1.000 -20.440 65.543 0.269 -99.200 -91.000 PHE 687 1.000 -27.573 57.793 -14.898 -99.200 -91.000 HIS 690 0.900 -32.848 56.462 -4.584 -99.200 -91.000 TRP 702 1.040 -19.603 67.280 -4.344 -99.200 -91.000 TRP6 702 1.020 -17.565 68.363 -3.813 -99.200 -91.000 TRP 706 1.040 -17.402 69.651 -7.817 -99.200 -91.000 TRP6 706 1.020 -15.111 69.556 -8.397 -99.200 -91.000 TRP 711 1.040 -15.879 69.868 -14.925 -99.200 -91.000 TRP6 711 1.020 -16.328 68.314 -13.200 -99.200 -91.000 PHE 753 1.000 -38.584 44.001 -9.129 -99.200 -91.000 PHE 755 1.000 -28.795 42.964 -4.675 -99.200 -91.000 PHE 758 1.000 -35.183 51.560 -12.245 -99.200 -91.000 PHE 776 1.000 -27.365 50.598 4.546 -99.200 -91.000 PHE 782 1.000 -39.175 42.718 -3.643 -99.200 -91.000 TRP 789 1.040 -50.256 63.473 -3.184 -99.200 -91.000 TRP6 789 1.020 -50.611 65.675 -3.981 -99.200 -91.000 HIS 790 0.900 -51.345 58.815 -3.805 -99.200 -91.000 TRP 795 1.040 -46.722 52.609 7.635 -99.200 -91.000 TRP6 795 1.020 -44.387 52.240 7.704 -99.200 -91.000 TYR 799 0.840 -49.604 47.075 10.732 -99.200 -91.000 PHE 805 1.000 -46.871 36.491 4.113 -99.200 -91.000 TYR 810 0.840 -36.806 47.556 9.591 -99.200 -91.000 HIS 816 0.900 -28.379 53.419 12.364 -99.200 -91.000 PHE 824 1.000 -24.517 46.199 3.384 -99.200 -91.000 TRP 844 1.040 -16.101 46.833 -2.643 -99.200 -91.000 TRP6 844 1.020 -18.188 47.782 -3.225 -99.200 -91.000 PHE 852 1.000 -12.526 58.182 -8.074 -99.200 -91.000 PHE 858 1.000 -8.899 57.614 -3.069 -99.200 -91.000 HIS 870 0.900 -6.623 48.764 6.987 -99.200 -91.000 TRP 906 1.040 -12.976 55.666 16.416 -99.200 -91.000 TRP6 906 1.020 -15.222 56.350 16.117 -99.200 -91.000 HIS 909 0.900 -21.144 51.865 13.363 -99.200 -91.000 TYR 911 0.840 -25.671 48.511 15.969 -99.200 -91.000 PHE 920 1.000 -22.761 43.284 14.945 -99.200 -91.000 PHE 955 1.000 -27.285 36.779 8.704 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x31A1 SER 1 HA -0.00 -0.06 0.19 -0.75 4.49 3.86 1x31A1 SER 1 HB2 0.00 -0.25 -0.02 -0.04 3.95 3.65 1x31A1 SER 1 HB3 0.00 0.09 0.03 -0.04 3.93 4.01 1x31A1 LYS 2 H -0.00 0.03 0.10 -0.55 8.42 7.99 1x31A1 LYS 2 HA -0.02 0.13 0.65 -0.75 4.32 4.33 1x31A1 LYS 2 HB2 -0.01 -0.08 0.13 -0.04 1.87 1.87 1x31A1 LYS 2 HB3 -0.02 0.13 0.18 -0.04 1.79 2.04 1x31A1 LYS 2 HG2 -0.02 0.13 0.13 -0.04 1.46 1.67 1x31A1 LYS 2 HG3 -0.01 -0.13 0.01 -0.04 1.46 1.29 1x31A1 LYS 2 HD2 -0.01 -0.07 0.05 -0.04 1.69 1.62 1x31A1 LYS 2 HD3 -0.01 -0.07 0.06 -0.04 1.68 1.62 1x31A1 LYS 2 HE2 -0.01 0.07 0.07 -0.04 2.99 3.07 1x31A1 LYS 2 HE3 -0.02 0.09 0.11 -0.04 2.99 3.14 1x31A1 PRO 3 HA -0.02 0.09 0.21 -0.51 4.44 4.21 1x31A1 PRO 3 HB2 -0.07 0.01 -0.07 -0.04 2.28 2.11 1x31A1 PRO 3 HB3 -0.06 0.11 0.06 -0.04 2.02 2.09 1x31A1 PRO 3 HG2 -0.05 0.02 -0.05 -0.04 2.03 1.91 1x31A1 PRO 3 HG3 -0.07 -0.06 -0.28 -0.04 2.03 1.57 1x31A1 PRO 3 HD2 -0.03 0.14 0.03 -0.04 3.68 3.78 1x31A1 PRO 3 HD3 -0.03 0.15 0.11 -0.04 3.65 3.83 1x31A1 GLN 4 H -0.00 0.48 0.21 -0.55 8.47 8.61 1x31A1 GLN 4 HA -0.00 0.21 0.66 -0.75 4.36 4.47 1x31A1 GLN 4 HB2 0.01 0.01 0.05 -0.04 2.15 2.18 1x31A1 GLN 4 HB3 0.00 0.11 -0.32 -0.04 2.02 1.77 1x31A1 GLN 4 HG2 0.01 -0.00 -0.07 -0.04 2.40 2.30 1x31A1 GLN 4 HG3 0.02 -0.05 -0.42 -0.04 2.39 1.90 1x31A1 GLN 4 HE21 0.01 -0.04 -0.07 -0.04 6.97 6.82 1x31A1 GLN 4 HE22 0.01 0.02 -0.16 -0.04 7.69 7.52 1x31A1 ARG 5 H 0.03 0.24 0.23 -0.55 8.46 8.41 1x31A1 ARG 5 HA 0.07 0.15 0.75 -0.75 4.34 4.56 1x31A1 ARG 5 HB2 0.08 -0.04 0.12 -0.04 1.90 2.02 1x31A1 ARG 5 HB3 0.08 -0.06 0.15 -0.04 1.80 1.93 1x31A1 ARG 5 HG2 0.20 -0.13 -0.06 -0.04 1.67 1.64 1x31A1 ARG 5 HG3 0.11 0.27 0.02 -0.04 1.67 2.03 1x31A1 ARG 5 HD2 0.20 -0.03 -0.02 -0.04 3.22 3.33 1x31A1 ARG 5 HD3 0.16 0.07 -0.09 -0.04 3.22 3.31 1x31A1 LEU 6 H 0.07 0.71 0.32 -0.55 8.37 8.92 1x31A1 LEU 6 HA 0.04 0.08 0.62 -0.75 4.35 4.34 1x31A1 LEU 6 HB2 0.04 0.10 -0.02 -0.04 1.64 1.72 1x31A1 LEU 6 HB3 0.03 -0.14 0.07 -0.04 1.64 1.56 1x31A1 LEU 6 HG 0.05 0.00 -0.11 -0.04 1.64 1.53 1x31A1 LEU 6 HD13 0.03 -0.00 -0.10 -0.04 0.93 0.82 1x31A1 LEU 6 HD23 0.03 0.01 -0.06 -0.04 0.89 0.82 1x31A1 SER 7 H 0.03 0.09 0.13 -0.55 8.46 8.16 1x31A1 SER 7 HA 0.03 0.13 0.38 -0.75 4.49 4.27 1x31A1 SER 7 HB2 0.02 -0.02 0.15 -0.04 3.95 4.05 1x31A1 SER 7 HB3 0.02 0.12 0.16 -0.04 3.93 4.19 1x31A1 ALA 8 H 0.01 0.16 0.17 -0.55 8.40 8.20 1x31A1 ALA 8 HA -0.02 0.18 0.36 -0.75 4.34 4.11 1x31A1 ALA 8 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 1x31A1 ALA 9 H 0.00 0.03 -0.21 -0.55 8.40 7.68 1x31A1 ALA 9 HA -0.00 0.09 0.41 -0.75 4.34 4.08 1x31A1 ALA 9 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 1x31A1 GLN 10 H 0.01 0.11 -0.36 -0.55 8.47 7.68 1x31A1 GLN 10 HA 0.01 0.10 0.54 -0.75 4.36 4.25 1x31A1 GLN 10 HB2 0.02 0.09 -0.02 -0.04 2.15 2.19 1x31A1 GLN 10 HB3 0.02 0.03 0.07 -0.04 2.02 2.10 1x31A1 GLN 10 HG2 0.01 0.03 -0.03 -0.04 2.40 2.37 1x31A1 GLN 10 HG3 0.01 -0.15 -0.01 -0.04 2.39 2.20 1x31A1 GLN 10 HE21 0.02 0.06 -0.02 -0.04 6.97 6.98 1x31A1 GLN 10 HE22 0.01 0.01 -0.08 -0.04 7.69 7.59 1x31A1 THR 11 H 0.00 0.22 -0.53 -0.55 8.28 7.43 1x31A1 THR 11 HA 0.01 0.29 1.00 -0.75 4.39 4.94 1x31A1 THR 11 HB 0.02 -0.06 0.13 -0.04 4.32 4.37 1x31A1 THR 11 HG23 0.04 0.05 -0.19 -0.04 1.22 1.08 1x31A1 ALA 12 H -0.01 0.18 -0.19 -0.55 8.40 7.84 1x31A1 ALA 12 HA -0.02 0.01 0.51 -0.75 4.34 4.09 1x31A1 ALA 12 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.46 1x31A1 GLY 13 H -0.02 0.14 0.23 -0.55 8.43 8.24 1x31A1 GLY 13 HA2 -0.02 -0.10 0.36 -0.51 4.01 3.74 1x31A1 GLY 13 HA3 -0.02 0.14 0.82 -0.51 4.01 4.44 1x31A1 ALA 14 H -0.02 0.38 -0.10 -0.55 8.40 8.12 1x31A1 ALA 14 HA -0.06 0.35 0.51 -0.75 4.34 4.39 1x31A1 ALA 14 HB3 0.00 -0.02 -0.13 -0.04 1.41 1.22 1x31A1 ARG 15 H -0.15 0.50 0.32 -0.55 8.46 8.58 1x31A1 ARG 15 HA -0.05 0.05 0.53 -0.75 4.34 4.12 1x31A1 ARG 15 HB2 -0.25 0.08 0.26 -0.04 1.90 1.94 1x31A1 ARG 15 HB3 -0.08 -0.09 0.24 -0.04 1.80 1.82 1x31A1 ARG 15 HG2 -0.13 0.15 0.18 -0.04 1.67 1.84 1x31A1 ARG 15 HG3 -0.14 -0.12 0.10 -0.04 1.67 1.46 1x31A1 ARG 15 HD2 -0.05 -0.09 0.02 -0.04 3.22 3.06 1x31A1 ARG 15 HD3 -0.04 -0.05 0.03 -0.04 3.22 3.12 1x31A1 ILE 16 H -0.01 0.53 -0.41 -0.55 8.25 7.81 1x31A1 ILE 16 HA 0.09 0.26 0.85 -0.75 4.18 4.63 1x31A1 ILE 16 HB 0.15 -0.08 -0.18 -0.04 1.89 1.73 1x31A1 ILE 16 HG12 0.04 0.00 -0.27 -0.04 1.49 1.22 1x31A1 ILE 16 HG13 -0.07 -0.09 -0.24 -0.04 1.21 0.77 1x31A1 ILE 16 HG23 0.26 0.01 -0.32 -0.04 0.93 0.84 1x31A1 ILE 16 HD13 0.05 0.03 -0.19 -0.04 0.88 0.73 1x31A1 ASN 17 H 0.07 0.59 0.14 -0.55 8.53 8.78 1x31A1 ASN 17 HA -0.06 0.17 0.91 -0.75 4.76 5.03 1x31A1 ASN 17 HB2 0.02 0.09 0.03 -0.04 2.88 2.99 1x31A1 ASN 17 HB3 0.05 -0.02 0.28 -0.04 2.79 3.07 1x31A1 ASN 17 HD21 0.01 0.02 -0.04 -0.04 7.03 6.98 1x31A1 ASN 17 HD22 0.02 0.05 -0.00 -0.04 7.74 7.77 1x31A1 ARG 18 H -0.24 0.29 0.04 -0.55 8.46 8.00 1x31A1 ARG 18 HA -1.30 0.12 0.35 -0.75 4.34 2.76 1x31A1 ARG 18 HB2 -0.26 -0.00 0.06 -0.04 1.90 1.66 1x31A1 ARG 18 HB3 -0.37 0.01 0.09 -0.04 1.80 1.49 1x31A1 ARG 18 HG2 -1.10 0.04 -0.04 -0.04 1.67 0.53 1x31A1 ARG 18 HG3 -0.50 0.04 -0.09 -0.04 1.67 1.07 1x31A1 ARG 18 HD2 -0.16 0.00 0.01 -0.04 3.22 3.02 1x31A1 ARG 18 HD3 -0.17 -0.06 0.01 -0.04 3.22 2.96 1x31A1 ASP 19 H -0.07 0.01 -0.59 -0.55 8.40 7.21 1x31A1 ASP 19 HA 0.01 0.18 0.73 -0.75 4.63 4.80 1x31A1 ASP 19 HB2 -0.01 -0.01 0.00 -0.04 2.71 2.65 1x31A1 ASP 19 HB3 0.01 0.02 0.11 -0.04 2.70 2.81 1x31A1 GLU 20 H 0.08 0.47 -0.27 -0.55 8.60 8.34 1x31A1 GLU 20 HA 0.08 0.20 0.92 -0.75 4.29 4.74 1x31A1 GLU 20 HB2 0.06 -0.01 -0.04 -0.04 2.09 2.05 1x31A1 GLU 20 HB3 0.09 -0.08 0.26 -0.04 1.99 2.22 1x31A1 GLU 20 HG2 0.08 0.03 -0.11 -0.04 2.34 2.29 1x31A1 GLU 20 HG3 0.05 0.05 0.06 -0.04 2.34 2.47 1x31A1 ALA 21 H 0.14 0.14 -0.03 -0.55 8.40 8.10 1x31A1 ALA 21 HA 0.16 0.21 0.71 -0.75 4.34 4.67 1x31A1 ALA 21 HB3 0.07 0.01 0.09 -0.04 1.41 1.54 1x31A1 LEU 22 H -0.10 0.70 0.27 -0.55 8.37 8.69 1x31A1 LEU 22 HA -0.00 0.14 0.76 -0.75 4.35 4.49 1x31A1 LEU 22 HB2 -0.01 -0.06 -0.37 -0.04 1.64 1.16 1x31A1 LEU 22 HB3 0.00 -0.03 -0.14 -0.04 1.64 1.43 1x31A1 LEU 22 HG 0.07 0.08 -0.57 -0.04 1.64 1.18 1x31A1 LEU 22 HD13 0.06 -0.02 -0.41 -0.04 0.93 0.52 1x31A1 LEU 22 HD23 0.04 0.02 -0.07 -0.04 0.89 0.83 1x31A1 THR 23 H -0.02 0.15 0.23 -0.55 8.28 8.09 1x31A1 THR 23 HA -0.05 0.38 1.02 -0.75 4.39 4.98 1x31A1 THR 23 HB -0.03 0.10 0.12 -0.04 4.32 4.48 1x31A1 THR 23 HG23 -0.03 -0.01 -0.17 -0.04 1.22 0.97 1x31A1 LEU 24 H -0.04 0.62 0.35 -0.55 8.37 8.76 1x31A1 LEU 24 HA -0.02 0.13 0.60 -0.75 4.35 4.31 1x31A1 LEU 24 HB2 -0.02 0.12 0.09 -0.04 1.64 1.80 1x31A1 LEU 24 HB3 -0.02 -0.03 -0.20 -0.04 1.64 1.36 1x31A1 LEU 24 HG -0.03 -0.00 -0.43 -0.04 1.64 1.13 1x31A1 LEU 24 HD13 -0.02 -0.00 -0.20 -0.04 0.93 0.66 1x31A1 LEU 24 HD23 -0.04 0.02 -0.35 -0.04 0.89 0.47 1x31A1 THR 25 H -0.02 0.76 0.34 -0.55 8.28 8.82 1x31A1 THR 25 HA -0.02 0.35 0.97 -0.75 4.39 4.93 1x31A1 THR 25 HB -0.02 -0.04 0.09 -0.04 4.32 4.31 1x31A1 THR 25 HG23 -0.02 -0.04 -0.33 -0.04 1.22 0.80 1x31A1 VAL 26 H -0.02 0.73 0.21 -0.55 8.24 8.60 1x31A1 VAL 26 HA -0.02 0.24 1.00 -0.75 4.13 4.59 1x31A1 VAL 26 HB -0.03 0.08 0.10 -0.04 2.12 2.23 1x31A1 VAL 26 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.73 1x31A1 VAL 26 HG23 -0.03 -0.01 -0.23 -0.04 0.95 0.63 1x31A1 ASP 27 H -0.02 0.62 0.33 -0.55 8.40 8.78 1x31A1 ASP 27 HA -0.02 -0.00 0.42 -0.75 4.63 4.27 1x31A1 ASP 27 HB2 -0.02 0.13 -0.21 -0.04 2.71 2.56 1x31A1 ASP 27 HB3 -0.02 0.05 0.26 -0.04 2.70 2.95 1x31A1 GLY 28 H -0.02 0.06 -0.17 -0.55 8.43 7.76 1x31A1 GLY 28 HA2 -0.01 -0.02 0.23 -0.51 4.01 3.70 1x31A1 GLY 28 HA3 -0.01 0.09 0.35 -0.51 4.01 3.92 1x31A1 GLN 29 H -0.02 0.28 -0.56 -0.55 8.47 7.62 1x31A1 GLN 29 HA -0.02 0.16 0.99 -0.75 4.36 4.74 1x31A1 GLN 29 HB2 -0.02 0.04 -0.02 -0.04 2.15 2.11 1x31A1 GLN 29 HB3 -0.02 0.07 0.11 -0.04 2.02 2.13 1x31A1 GLN 29 HG2 -0.03 0.09 -0.26 -0.04 2.40 2.16 1x31A1 GLN 29 HG3 -0.02 -0.04 0.06 -0.04 2.39 2.35 1x31A1 GLN 29 HE21 -0.02 0.02 -0.01 -0.04 6.97 6.91 1x31A1 GLN 29 HE22 -0.02 0.04 -0.00 -0.04 7.69 7.67 1x31A1 GLN 30 H -0.02 0.15 0.14 -0.55 8.47 8.19 1x31A1 GLN 30 HA -0.02 0.17 0.75 -0.75 4.36 4.51 1x31A1 GLN 30 HB2 -0.02 -0.04 0.06 -0.04 2.15 2.10 1x31A1 GLN 30 HB3 -0.02 -0.02 0.13 -0.04 2.02 2.06 1x31A1 GLN 30 HG2 -0.03 0.04 -0.25 -0.04 2.40 2.12 1x31A1 GLN 30 HG3 -0.02 0.05 0.03 -0.04 2.39 2.40 1x31A1 GLN 30 HE21 -0.02 -0.03 -0.04 -0.04 6.97 6.85 1x31A1 GLN 30 HE22 -0.02 0.01 -0.06 -0.04 7.69 7.58 1x31A1 LEU 31 H -0.04 0.71 0.44 -0.55 8.37 8.93 1x31A1 LEU 31 HA -0.05 0.21 0.97 -0.75 4.35 4.72 1x31A1 LEU 31 HB2 -0.05 -0.12 -0.11 -0.04 1.64 1.32 1x31A1 LEU 31 HB3 -0.06 0.13 -0.03 -0.04 1.64 1.64 1x31A1 LEU 31 HG -0.04 0.01 -0.21 -0.04 1.64 1.37 1x31A1 LEU 31 HD13 -0.05 0.00 -0.21 -0.04 0.93 0.63 1x31A1 LEU 31 HD23 -0.04 0.06 -0.18 -0.04 0.89 0.70 1x31A1 SER 32 H -0.08 0.21 0.19 -0.55 8.46 8.23 1x31A1 SER 32 HA -0.11 0.21 0.98 -0.75 4.49 4.82 1x31A1 SER 32 HB2 -0.14 0.01 0.10 -0.04 3.95 3.88 1x31A1 SER 32 HB3 -0.21 0.03 0.10 -0.04 3.93 3.81 1x31A1 ALA 33 H -0.22 0.66 0.35 -0.55 8.40 8.63 1x31A1 ALA 33 HA -0.27 0.16 0.56 -0.75 4.34 4.04 1x31A1 ALA 33 HB3 -0.06 -0.02 -0.20 -0.04 1.41 1.09 1x31A1 PHE 34 H 0.07 0.22 0.14 -0.55 8.34 8.21 1x31A1 PHE 34 HA 0.03 0.28 0.87 -0.75 4.62 5.05 1x31A1 PHE 34 HB2 0.06 -0.04 -0.12 -0.04 3.15 3.01 1x31A1 PHE 34 HB3 0.05 0.11 -0.14 -0.04 3.06 3.04 1x31A1 PHE 34 HD2 0.04 0.04 -0.19 -0.04 7.28 7.13 1x31A1 PHE 34 HE2 0.03 0.05 -0.06 -0.04 7.38 7.35 1x31A1 PHE 34 HZ 0.02 -0.01 -0.04 -0.04 7.32 7.25 1x31A1 ARG 35 H 0.21 0.53 0.27 -0.55 8.46 8.92 1x31A1 ARG 35 HA 0.11 0.07 0.48 -0.75 4.34 4.25 1x31A1 ARG 35 HB2 0.09 0.07 0.19 -0.04 1.90 2.21 1x31A1 ARG 35 HB3 0.10 -0.08 0.24 -0.04 1.80 2.01 1x31A1 ARG 35 HG2 0.07 -0.03 0.02 -0.04 1.67 1.70 1x31A1 ARG 35 HG3 0.09 0.03 -0.10 -0.04 1.67 1.65 1x31A1 ARG 35 HD2 0.09 0.03 0.05 -0.04 3.22 3.34 1x31A1 ARG 35 HD3 0.09 0.05 0.10 -0.04 3.22 3.43 1x31A1 GLY 36 H 0.13 0.22 0.25 -0.55 8.43 8.48 1x31A1 GLY 36 HA2 0.13 -0.03 0.41 -0.51 4.01 4.01 1x31A1 GLY 36 HA3 0.14 0.28 0.98 -0.51 4.01 4.90 1x31A1 ASP 37 H 0.18 0.51 0.01 -0.55 8.40 8.56 1x31A1 ASP 37 HA 0.23 0.06 0.44 -0.75 4.63 4.61 1x31A1 ASP 37 HB2 0.09 0.09 0.15 -0.04 2.71 3.00 1x31A1 ASP 37 HB3 0.01 0.09 -0.01 -0.04 2.70 2.75 1x31A1 THR 38 H -0.22 -0.01 0.20 -0.55 8.28 7.70 1x31A1 THR 38 HA 0.03 0.32 0.78 -0.75 4.39 4.76 1x31A1 THR 38 HB -0.01 0.09 0.08 -0.04 4.32 4.44 1x31A1 THR 38 HG23 0.12 0.09 -0.15 -0.04 1.22 1.24 1x31A1 VAL 39 H -0.01 0.51 0.23 -0.55 8.24 8.42 1x31A1 VAL 39 HA -0.03 0.08 0.34 -0.75 4.13 3.76 1x31A1 VAL 39 HB -0.01 -0.01 0.15 -0.04 2.12 2.21 1x31A1 VAL 39 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.71 1x31A1 VAL 39 HG23 -0.01 0.05 -0.11 -0.04 0.95 0.84 1x31A1 ALA 40 H -0.04 0.38 -0.21 -0.55 8.40 7.98 1x31A1 ALA 40 HA -0.07 0.12 0.35 -0.75 4.34 3.99 1x31A1 ALA 40 HB3 0.00 -0.03 -0.13 -0.04 1.41 1.22 1x31A1 SER 41 H -0.22 0.05 -0.18 -0.55 8.46 7.57 1x31A1 SER 41 HA -0.30 0.09 0.37 -0.75 4.49 3.90 1x31A1 SER 41 HB2 -0.35 0.12 0.03 -0.04 3.95 3.71 1x31A1 SER 41 HB3 -1.09 -0.01 0.08 -0.04 3.93 2.86 1x31A1 ALA 42 H -0.12 0.43 -0.33 -0.55 8.40 7.84 1x31A1 ALA 42 HA -0.06 0.07 0.38 -0.75 4.34 3.98 1x31A1 ALA 42 HB3 -0.05 0.03 -0.04 -0.04 1.41 1.29 1x31A1 MET 43 H -0.09 0.39 -0.27 -0.55 8.47 7.95 1x31A1 MET 43 HA -0.07 0.01 0.36 -0.75 4.52 4.07 1x31A1 MET 43 HB2 -0.10 0.06 0.20 -0.04 2.15 2.27 1x31A1 MET 43 HB3 -0.08 0.15 -0.01 -0.04 2.03 2.06 1x31A1 MET 43 HG2 -0.05 -0.02 -0.03 -0.04 2.63 2.49 1x31A1 MET 43 HG3 -0.06 0.14 0.03 -0.04 2.56 2.63 1x31A1 MET 43 HE3 -0.04 0.00 -0.12 -0.04 2.10 1.90 1x31A1 LEU 44 H -0.17 0.41 -0.13 -0.55 8.37 7.93 1x31A1 LEU 44 HA -0.12 0.08 0.24 -0.75 4.35 3.80 1x31A1 LEU 44 HB2 -0.28 0.04 0.02 -0.04 1.64 1.38 1x31A1 LEU 44 HB3 -0.21 -0.03 -0.15 -0.04 1.64 1.21 1x31A1 LEU 44 HG -0.30 0.11 0.07 -0.04 1.64 1.48 1x31A1 LEU 44 HD13 -0.97 -0.05 -0.11 -0.04 0.93 -0.25 1x31A1 LEU 44 HD23 -0.17 0.03 -0.03 -0.04 0.89 0.68 1x31A1 ALA 45 H -0.08 0.53 -0.33 -0.55 8.40 7.97 1x31A1 ALA 45 HA -0.01 -0.05 0.17 -0.75 4.34 3.70 1x31A1 ALA 45 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 1x31A1 ASN 46 H -0.06 0.41 -0.50 -0.55 8.53 7.84 1x31A1 ASN 46 HA -0.03 0.10 0.81 -0.75 4.76 4.88 1x31A1 ASN 46 HB2 -0.05 0.09 0.14 -0.04 2.88 3.02 1x31A1 ASN 46 HB3 -0.04 -0.06 0.20 -0.04 2.79 2.85 1x31A1 ASN 46 HD21 -0.09 0.54 0.17 -0.04 7.03 7.61 1x31A1 ASN 46 HD22 -0.06 0.60 0.11 -0.04 7.74 8.34 1x31A1 GLY 47 H -0.04 0.43 -0.47 -0.55 8.43 7.80 1x31A1 GLY 47 HA2 -0.03 0.26 0.29 -0.51 4.01 4.02 1x31A1 GLY 47 HA3 -0.03 0.00 0.53 -0.51 4.01 4.01 1x31A1 LEU 48 H -0.05 0.63 -0.11 -0.55 8.37 8.29 1x31A1 LEU 48 HA -0.04 0.11 0.97 -0.75 4.35 4.64 1x31A1 LEU 48 HB2 -0.05 -0.07 0.04 -0.04 1.64 1.52 1x31A1 LEU 48 HB3 -0.04 -0.01 -0.02 -0.04 1.64 1.52 1x31A1 LEU 48 HG -0.04 0.12 -0.22 -0.04 1.64 1.46 1x31A1 LEU 48 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 1x31A1 LEU 48 HD23 -0.03 0.02 -0.12 -0.04 0.89 0.72 1x31A1 ARG 49 H -0.04 0.15 0.16 -0.55 8.46 8.18 1x31A1 ARG 49 HA -0.07 0.17 0.93 -0.75 4.34 4.61 1x31A1 ARG 49 HB2 -0.04 -0.08 0.10 -0.04 1.90 1.84 1x31A1 ARG 49 HB3 -0.05 0.13 -0.01 -0.04 1.80 1.83 1x31A1 ARG 49 HG2 -0.02 0.07 0.05 -0.04 1.67 1.72 1x31A1 ARG 49 HG3 -0.02 -0.06 -0.17 -0.04 1.67 1.38 1x31A1 ARG 49 HD2 -0.01 0.04 -0.11 -0.04 3.22 3.11 1x31A1 ARG 49 HD3 -0.01 -0.20 -0.26 -0.04 3.22 2.71 1x31A1 SER 50 H -0.03 0.04 0.12 -0.55 8.46 8.04 1x31A1 SER 50 HA -0.03 0.10 0.84 -0.75 4.49 4.65 1x31A1 SER 50 HB2 -0.03 -0.04 0.11 -0.04 3.95 3.96 1x31A1 SER 50 HB3 -0.03 0.17 0.12 -0.04 3.93 4.15 1x31A1 CYS 51 H -0.03 0.59 0.18 -0.55 8.50 8.68 1x31A1 CYS 51 HA -0.03 0.15 0.71 -0.75 4.58 4.65 1x31A1 CYS 51 HB2 -0.03 -0.14 0.12 -0.04 2.97 2.88 1x31A1 CYS 51 HB3 -0.03 -0.03 -0.14 -0.04 2.97 2.73 1x31A1 GLY 52 H -0.04 0.05 0.10 -0.55 8.43 7.99 1x31A1 GLY 52 HA2 -0.04 0.01 0.38 -0.51 4.01 3.85 1x31A1 GLY 52 HA3 -0.04 0.25 0.20 -0.51 4.01 3.90 1x31A1 ASN 53 H -0.04 0.05 0.10 -0.55 8.53 8.09 1x31A1 ASN 53 HA -0.05 0.09 0.44 -0.75 4.76 4.49 1x31A1 ASN 53 HB2 -0.04 -0.05 -0.01 -0.04 2.88 2.75 1x31A1 ASN 53 HB3 -0.03 -0.01 -0.24 -0.04 2.79 2.47 1x31A1 ASN 53 HD21 -0.02 -0.03 -0.01 -0.04 7.03 6.93 1x31A1 ASN 53 HD22 -0.02 0.02 -0.02 -0.04 7.74 7.68 1x31A1 SER 54 H -0.07 0.62 0.14 -0.55 8.46 8.61 1x31A1 SER 54 HA -0.11 0.07 0.35 -0.75 4.49 4.05 1x31A1 SER 54 HB2 -0.09 0.03 0.13 -0.04 3.95 3.98 1x31A1 SER 54 HB3 -0.13 0.17 0.10 -0.04 3.93 4.03 1x31A1 MET 55 H -0.16 0.15 0.16 -0.55 8.47 8.07 1x31A1 MET 55 HA -0.19 0.20 0.44 -0.75 4.52 4.22 1x31A1 MET 55 HB2 -0.28 -0.00 0.06 -0.04 2.15 1.89 1x31A1 MET 55 HB3 -0.52 -0.01 0.15 -0.04 2.03 1.61 1x31A1 MET 55 HG2 -1.50 -0.03 -0.18 -0.04 2.63 0.88 1x31A1 MET 55 HG3 -0.40 0.04 0.12 -0.04 2.56 2.28 1x31A1 MET 55 HE3 -0.26 -0.01 0.04 -0.04 2.10 1.83 1x31A1 TYR 56 H -0.05 -0.06 -0.07 -0.55 8.29 7.55 1x31A1 TYR 56 HA 0.01 0.32 1.09 -0.75 4.56 5.23 1x31A1 TYR 56 HB2 0.03 -0.02 0.06 -0.04 3.06 3.10 1x31A1 TYR 56 HB3 0.02 0.03 0.02 -0.04 2.98 3.00 1x31A1 TYR 56 HD2 0.01 0.09 -0.04 -0.04 7.15 7.16 1x31A1 TYR 56 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.79 1x31A1 LEU 57 H 0.13 -0.04 0.04 -0.55 8.37 7.96 1x31A1 LEU 57 HA 0.12 0.23 0.69 -0.75 4.35 4.63 1x31A1 LEU 57 HB2 0.16 -0.10 0.04 -0.04 1.64 1.70 1x31A1 LEU 57 HB3 0.18 0.05 0.10 -0.04 1.64 1.93 1x31A1 LEU 57 HG 0.21 -0.05 0.02 -0.04 1.64 1.77 1x31A1 LEU 57 HD13 0.36 0.00 0.02 -0.04 0.93 1.27 1x31A1 LEU 57 HD23 0.11 0.03 -0.03 -0.04 0.89 0.96 1x31A1 ASP 58 H 0.03 0.08 -0.42 -0.55 8.40 7.54 1x31A1 ASP 58 HA -0.01 0.28 0.19 -0.75 4.63 4.32 1x31A1 ASP 58 HB2 0.02 0.03 -0.23 -0.04 2.71 2.48 1x31A1 ASP 58 HB3 0.03 0.14 -0.06 -0.04 2.70 2.77 1x31A1 ARG 59 H -0.00 -0.13 -0.23 -0.55 8.46 7.54 1x31A1 ARG 59 HA -0.00 0.23 0.63 -0.75 4.34 4.44 1x31A1 ARG 59 HB2 -0.06 -0.15 0.02 -0.04 1.90 1.67 1x31A1 ARG 59 HB3 -0.04 0.15 0.03 -0.04 1.80 1.90 1x31A1 ARG 59 HG2 0.06 0.06 -0.00 -0.04 1.67 1.75 1x31A1 ARG 59 HG3 0.11 0.05 -0.16 -0.04 1.67 1.63 1x31A1 ARG 59 HD2 0.41 0.02 -0.01 -0.04 3.22 3.59 1x31A1 ARG 59 HD3 0.26 -0.09 -0.02 -0.04 3.22 3.33 1x31A1 PRO 60 HA -0.04 0.04 0.49 -0.51 4.44 4.42 1x31A1 PRO 60 HB2 -0.04 0.09 0.12 -0.04 2.28 2.41 1x31A1 PRO 60 HB3 -0.03 0.07 0.11 -0.04 2.02 2.13 1x31A1 PRO 60 HG2 -0.03 0.02 0.16 -0.04 2.03 2.14 1x31A1 PRO 60 HG3 -0.02 0.07 0.11 -0.04 2.03 2.15 1x31A1 PRO 60 HD2 -0.04 0.05 0.22 -0.04 3.68 3.88 1x31A1 PRO 60 HD3 -0.02 0.15 0.27 -0.04 3.65 4.01 1x31A1 ARG 61 H -0.05 0.26 0.17 -0.55 8.46 8.29 1x31A1 ARG 61 HA -0.08 0.28 0.81 -0.75 4.34 4.59 1x31A1 ARG 61 HB2 -0.07 0.35 -0.02 -0.04 1.90 2.12 1x31A1 ARG 61 HB3 -0.08 -0.13 0.01 -0.04 1.80 1.56 1x31A1 ARG 61 HG2 -0.12 0.06 -0.41 -0.04 1.67 1.15 1x31A1 ARG 61 HG3 -0.13 -0.09 -0.11 -0.04 1.67 1.30 1x31A1 ARG 61 HD2 -0.22 -0.16 0.02 -0.04 3.22 2.82 1x31A1 ARG 61 HD3 -0.17 0.34 0.20 -0.04 3.22 3.55 1x31A1 GLY 62 H -0.02 0.28 0.12 -0.55 8.43 8.26 1x31A1 GLY 62 HA2 -0.02 0.04 0.89 -0.51 4.01 4.41 1x31A1 GLY 62 HA3 0.00 0.06 0.36 -0.51 4.01 3.92 1x31A1 ILE 63 H -0.01 0.56 0.20 -0.55 8.25 8.45 1x31A1 ILE 63 HA 0.05 -0.22 0.50 -0.75 4.18 3.76 1x31A1 ILE 63 HB -0.06 0.13 0.15 -0.04 1.89 2.07 1x31A1 ILE 63 HG12 -0.01 -0.17 0.03 -0.04 1.49 1.30 1x31A1 ILE 63 HG13 -0.03 0.05 -0.01 -0.04 1.21 1.19 1x31A1 ILE 63 HG23 0.05 -0.05 -0.08 -0.04 0.93 0.81 1x31A1 ILE 63 HD13 -0.11 0.03 0.02 -0.04 0.88 0.78 1x31A1 PHE 64 H 0.20 -0.16 0.33 -0.55 8.34 8.15 1x31A1 PHE 64 HA 0.02 0.39 0.93 -0.75 4.62 5.21 1x31A1 PHE 64 HB2 -0.01 0.15 0.14 -0.04 3.15 3.39 1x31A1 PHE 64 HB3 0.01 -0.19 0.19 -0.04 3.06 3.03 1x31A1 PHE 64 HD2 0.00 0.16 0.02 -0.04 7.28 7.42 1x31A1 PHE 64 HE2 0.01 0.07 -0.06 -0.04 7.38 7.36 1x31A1 PHE 64 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 1x31A1 SER 65 H 0.15 0.02 0.20 -0.55 8.46 8.29 1x31A1 SER 65 HA -0.04 0.20 0.84 -0.75 4.49 4.74 1x31A1 SER 65 HB2 0.01 -0.11 0.16 -0.04 3.95 3.96 1x31A1 SER 65 HB3 0.06 0.11 -0.16 -0.04 3.93 3.90 1x31A1 ALA 66 H -0.01 0.09 0.11 -0.55 8.40 8.05 1x31A1 ALA 66 HA 0.01 0.22 0.82 -0.75 4.34 4.65 1x31A1 ALA 66 HB3 -0.38 0.05 0.08 -0.04 1.41 1.12 1x31A1 GLY 67 H 0.03 0.04 0.01 -0.55 8.43 7.97 1x31A1 GLY 67 HA2 0.05 0.37 0.65 -0.51 4.01 4.56 1x31A1 GLY 67 HA3 0.04 -0.01 0.33 -0.51 4.01 3.86 1x31A1 VAL 68 H 0.05 0.22 0.11 -0.55 8.24 8.07 1x31A1 VAL 68 HA 0.01 0.13 0.38 -0.75 4.13 3.90 1x31A1 VAL 68 HB 0.06 0.01 0.11 -0.04 2.12 2.25 1x31A1 VAL 68 HG13 0.06 -0.00 -0.09 -0.04 0.97 0.90 1x31A1 VAL 68 HG23 -0.03 0.04 0.10 -0.04 0.95 1.02 1x31A1 GLU 69 H -0.07 -0.08 -0.57 -0.55 8.60 7.34 1x31A1 GLU 69 HA -0.11 0.27 0.61 -0.75 4.29 4.31 1x31A1 GLU 69 HB2 -0.14 0.02 0.01 -0.04 2.09 1.94 1x31A1 GLU 69 HB3 -0.54 0.02 0.01 -0.04 1.99 1.43 1x31A1 GLU 69 HG2 0.01 -0.00 -0.35 -0.04 2.34 1.96 1x31A1 GLU 69 HG3 -0.03 0.08 -0.07 -0.04 2.34 2.29 1x31A1 GLU 70 H 0.01 0.35 -0.30 -0.55 8.60 8.11 1x31A1 GLU 70 HA 0.12 -0.04 0.34 -0.75 4.29 3.96 1x31A1 GLU 70 HB2 0.06 0.02 0.10 -0.04 2.09 2.23 1x31A1 GLU 70 HB3 0.03 0.09 0.04 -0.04 1.99 2.11 1x31A1 GLU 70 HG2 0.05 0.02 0.00 -0.04 2.34 2.37 1x31A1 GLU 70 HG3 0.03 0.02 -0.37 -0.04 2.34 1.99 1x31A1 PRO 71 HA -0.02 0.20 0.79 -0.51 4.44 4.90 1x31A1 PRO 71 HB2 -0.12 -0.13 0.05 -0.04 2.28 2.05 1x31A1 PRO 71 HB3 -0.05 0.01 0.08 -0.04 2.02 2.02 1x31A1 PRO 71 HG2 -0.22 0.09 0.08 -0.04 2.03 1.95 1x31A1 PRO 71 HG3 -0.33 0.07 0.07 -0.04 2.03 1.80 1x31A1 PRO 71 HD2 0.24 -0.07 0.25 -0.04 3.68 4.07 1x31A1 PRO 71 HD3 0.20 0.30 0.16 -0.04 3.65 4.27 1x31A1 ASN 72 H 0.01 -0.03 0.06 -0.55 8.53 8.02 1x31A1 ASN 72 HA -0.07 0.30 1.04 -0.75 4.76 5.29 1x31A1 ASN 72 HB2 -0.00 0.01 0.08 -0.04 2.88 2.93 1x31A1 ASN 72 HB3 -0.06 0.11 -0.10 -0.04 2.79 2.70 1x31A1 ASN 72 HD21 -0.24 0.02 0.02 -0.04 7.03 6.80 1x31A1 ASN 72 HD22 -0.02 0.47 0.12 -0.04 7.74 8.27 1x31A1 ALA 73 H 0.02 -0.07 0.01 -0.55 8.40 7.81 1x31A1 ALA 73 HA -0.02 0.24 0.55 -0.75 4.34 4.35 1x31A1 ALA 73 HB3 0.00 -0.00 0.09 -0.04 1.41 1.46 1x31A1 LEU 74 H -0.03 0.51 0.21 -0.55 8.37 8.51 1x31A1 LEU 74 HA -0.01 0.18 0.66 -0.75 4.35 4.42 1x31A1 LEU 74 HB2 -0.04 -0.06 -0.03 -0.04 1.64 1.47 1x31A1 LEU 74 HB3 -0.03 -0.04 -0.14 -0.04 1.64 1.40 1x31A1 LEU 74 HG -0.03 0.05 -0.35 -0.04 1.64 1.27 1x31A1 LEU 74 HD13 -0.04 -0.03 -0.11 -0.04 0.93 0.72 1x31A1 LEU 74 HD23 -0.02 0.02 -0.41 -0.04 0.89 0.44 1x31A1 ILE 75 H -0.02 0.65 0.28 -0.55 8.25 8.62 1x31A1 ILE 75 HA -0.02 0.24 1.04 -0.75 4.18 4.68 1x31A1 ILE 75 HB -0.02 0.04 -0.02 -0.04 1.89 1.85 1x31A1 ILE 75 HG12 -0.01 0.13 -0.13 -0.04 1.49 1.44 1x31A1 ILE 75 HG13 -0.01 -0.02 -0.38 -0.04 1.21 0.76 1x31A1 ILE 75 HG23 -0.02 -0.03 -0.39 -0.04 0.93 0.46 1x31A1 ILE 75 HD13 -0.01 -0.01 -0.18 -0.04 0.88 0.65 1x31A1 THR 76 H -0.02 0.53 0.36 -0.55 8.28 8.60 1x31A1 THR 76 HA -0.02 0.13 1.03 -0.75 4.39 4.78 1x31A1 THR 76 HB -0.02 -0.04 0.17 -0.04 4.32 4.40 1x31A1 THR 76 HG23 -0.02 0.01 -0.28 -0.04 1.22 0.89 1x31A1 VAL 77 H -0.01 0.82 0.34 -0.55 8.24 8.84 1x31A1 VAL 77 HA -0.01 0.19 1.00 -0.75 4.13 4.55 1x31A1 VAL 77 HB -0.01 -0.02 0.21 -0.04 2.12 2.26 1x31A1 VAL 77 HG13 -0.01 0.06 -0.10 -0.04 0.97 0.88 1x31A1 VAL 77 HG23 -0.00 -0.02 -0.12 -0.04 0.95 0.77 1x31A1 GLY 78 H -0.02 0.77 0.35 -0.55 8.43 8.99 1x31A1 GLY 78 HA2 -0.02 -0.09 0.45 -0.51 4.01 3.84 1x31A1 GLY 78 HA3 -0.02 0.05 0.33 -0.51 4.01 3.86 1x31A1 ALA 79 H -0.03 -0.02 -0.02 -0.55 8.40 7.78 1x31A1 ALA 79 HA -0.08 0.12 0.14 -0.75 4.34 3.76 1x31A1 ALA 79 HB3 -0.05 -0.01 -0.17 -0.04 1.41 1.14 1x31A1 ARG 80 H -0.22 0.07 0.15 -0.55 8.46 7.91 1x31A1 ARG 80 HA -0.05 0.14 0.57 -0.75 4.34 4.24 1x31A1 ARG 80 HB2 -0.30 -0.02 0.02 -0.04 1.90 1.56 1x31A1 ARG 80 HB3 -0.00 0.08 0.11 -0.04 1.80 1.95 1x31A1 ARG 80 HG2 -0.10 -0.09 0.10 -0.04 1.67 1.54 1x31A1 ARG 80 HG3 -0.05 0.10 0.05 -0.04 1.67 1.73 1x31A1 ARG 80 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.15 1x31A1 ARG 80 HD3 -0.02 0.05 -0.04 -0.04 3.22 3.17 1x31A1 HIS 81 H -0.35 0.11 -0.06 -0.55 8.41 7.56 1x31A1 HIS 81 HA -0.00 0.15 0.39 -0.75 4.63 4.42 1x31A1 HIS 81 HB2 -0.00 -0.16 0.13 -0.04 3.26 3.19 1x31A1 HIS 81 HB3 -0.00 0.30 0.06 -0.04 3.20 3.52 1x31A1 HIS 81 HD2 -0.01 0.38 -0.17 -0.04 6.97 7.12 1x31A1 HIS 81 HE1 -0.01 0.21 -0.15 -0.04 7.75 7.76 1x31A1 GLN 82 H 0.14 0.19 0.11 -0.55 8.47 8.36 1x31A1 GLN 82 HA 0.05 0.11 0.42 -0.75 4.36 4.19 1x31A1 GLN 82 HB2 0.05 0.00 0.08 -0.04 2.15 2.25 1x31A1 GLN 82 HB3 0.04 0.03 0.11 -0.04 2.02 2.15 1x31A1 GLN 82 HG2 0.04 -0.02 0.05 -0.04 2.40 2.43 1x31A1 GLN 82 HG3 0.03 0.01 0.04 -0.04 2.39 2.43 1x31A1 GLN 82 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.94 1x31A1 GLN 82 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 1x31A1 ALA 83 H 0.57 0.03 -0.61 -0.55 8.40 7.84 1x31A1 ALA 83 HA 0.10 0.20 0.78 -0.75 4.34 4.66 1x31A1 ALA 83 HB3 0.11 0.01 0.03 -0.04 1.41 1.52 1x31A1 ASP 84 H 0.02 0.46 -0.24 -0.55 8.40 8.09 1x31A1 ASP 84 HA -0.03 0.06 0.66 -0.75 4.63 4.57 1x31A1 ASP 84 HB2 -0.66 0.07 -0.27 -0.04 2.71 1.82 1x31A1 ASP 84 HB3 -0.34 -0.17 0.08 -0.04 2.70 2.23 1x31A1 ILE 85 H -0.02 0.22 0.20 -0.55 8.25 8.10 1x31A1 ILE 85 HA -0.02 0.18 0.79 -0.75 4.18 4.37 1x31A1 ILE 85 HB -0.00 -0.06 0.14 -0.04 1.89 1.92 1x31A1 ILE 85 HG12 0.04 -0.12 -0.02 -0.04 1.49 1.34 1x31A1 ILE 85 HG13 0.01 0.08 -0.24 -0.04 1.21 1.02 1x31A1 ILE 85 HG23 0.01 0.01 -0.31 -0.04 0.93 0.61 1x31A1 ILE 85 HD13 0.02 0.00 -0.04 -0.04 0.88 0.82 1x31A1 ASN 86 H -0.01 0.08 0.19 -0.55 8.53 8.24 1x31A1 ASN 86 HA -0.02 0.30 0.63 -0.75 4.76 4.91 1x31A1 ASN 86 HB2 -0.02 -0.05 0.08 -0.04 2.88 2.85 1x31A1 ASN 86 HB3 -0.02 0.04 -0.06 -0.04 2.79 2.72 1x31A1 ASN 86 HD21 -0.01 0.04 0.03 -0.04 7.03 7.04 1x31A1 ASN 86 HD22 -0.02 0.01 0.01 -0.04 7.74 7.71 1x31A1 GLU 87 H -0.01 0.64 0.34 -0.55 8.60 9.02 1x31A1 GLU 87 HA -0.02 0.09 0.90 -0.75 4.29 4.51 1x31A1 GLU 87 HB2 0.01 0.05 -0.02 -0.04 2.09 2.08 1x31A1 GLU 87 HB3 0.00 -0.01 0.17 -0.04 1.99 2.10 1x31A1 GLU 87 HG2 -0.01 0.09 -0.12 -0.04 2.34 2.27 1x31A1 GLU 87 HG3 -0.01 -0.04 0.08 -0.04 2.34 2.33 1x31A1 SER 88 H -0.03 0.16 0.15 -0.55 8.46 8.18 1x31A1 SER 88 HA -0.02 0.15 1.01 -0.75 4.49 4.87 1x31A1 SER 88 HB2 -0.03 0.32 0.11 -0.04 3.95 4.31 1x31A1 SER 88 HB3 -0.04 0.02 -0.02 -0.04 3.93 3.84 1x31A1 MET 89 H -0.03 0.09 0.02 -0.55 8.47 8.01 1x31A1 MET 89 HA -0.03 -0.06 0.21 -0.75 4.52 3.89 1x31A1 MET 89 HB2 -0.03 0.19 -0.12 -0.04 2.15 2.15 1x31A1 MET 89 HB3 -0.03 0.01 0.16 -0.04 2.03 2.13 1x31A1 MET 89 HG2 -0.04 -0.16 -0.17 -0.04 2.63 2.23 1x31A1 MET 89 HG3 -0.04 0.06 -0.08 -0.04 2.56 2.46 1x31A1 MET 89 HE3 -0.03 0.02 -0.04 -0.04 2.10 2.01 1x31A1 LEU 90 H -0.01 0.47 -0.01 -0.55 8.37 8.27 1x31A1 LEU 90 HA -0.00 0.24 0.77 -0.75 4.35 4.61 1x31A1 LEU 90 HB2 -0.00 -0.03 -0.04 -0.04 1.64 1.53 1x31A1 LEU 90 HB3 0.01 0.05 -0.10 -0.04 1.64 1.56 1x31A1 LEU 90 HG -0.01 0.03 -0.36 -0.04 1.64 1.26 1x31A1 LEU 90 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 1x31A1 LEU 90 HD23 0.01 0.01 -0.11 -0.04 0.89 0.76 1x31A1 PRO 91 HA 0.00 0.15 0.47 -0.51 4.44 4.55 1x31A1 PRO 91 HB2 0.02 -0.14 0.01 -0.04 2.28 2.13 1x31A1 PRO 91 HB3 0.01 0.03 0.01 -0.04 2.02 2.03 1x31A1 PRO 91 HG2 -0.00 0.07 0.06 -0.04 2.03 2.12 1x31A1 PRO 91 HG3 -0.01 0.12 -0.02 -0.04 2.03 2.09 1x31A1 PRO 91 HD2 0.01 0.08 0.15 -0.04 3.68 3.88 1x31A1 PRO 91 HD3 -0.00 0.30 0.25 -0.04 3.65 4.15 1x31A1 ALA 92 H 0.00 0.88 0.34 -0.55 8.40 9.08 1x31A1 ALA 92 HA 0.00 0.11 0.32 -0.75 4.34 4.02 1x31A1 ALA 92 HB3 -0.01 -0.00 -0.02 -0.04 1.41 1.33 1x31A1 THR 93 H 0.03 0.09 -0.41 -0.55 8.28 7.44 1x31A1 THR 93 HA 0.04 0.02 0.43 -0.75 4.39 4.13 1x31A1 THR 93 HB 0.07 -0.02 -0.23 -0.04 4.32 4.10 1x31A1 THR 93 HG23 0.11 -0.03 -0.05 -0.04 1.22 1.20 1x31A1 THR 94 H 0.03 0.51 -0.45 -0.55 8.28 7.82 1x31A1 THR 94 HA 0.06 0.23 0.89 -0.75 4.39 4.82 1x31A1 THR 94 HB 0.04 0.04 0.12 -0.04 4.32 4.48 1x31A1 THR 94 HG23 0.04 -0.04 -0.28 -0.04 1.22 0.90 1x31A1 VAL 95 H 0.03 0.15 -0.25 -0.55 8.24 7.61 1x31A1 VAL 95 HA 0.05 0.21 0.89 -0.75 4.13 4.52 1x31A1 VAL 95 HB 0.01 -0.14 0.10 -0.04 2.12 2.05 1x31A1 VAL 95 HG13 0.03 0.03 -0.23 -0.04 0.97 0.76 1x31A1 VAL 95 HG23 0.02 0.05 -0.20 -0.04 0.95 0.78 1x31A1 SER 96 H 0.07 0.18 0.03 -0.55 8.46 8.20 1x31A1 SER 96 HA 0.08 0.14 0.52 -0.75 4.49 4.48 1x31A1 SER 96 HB2 0.13 -0.03 0.05 -0.04 3.95 4.06 1x31A1 SER 96 HB3 0.12 0.10 0.00 -0.04 3.93 4.11 1x31A1 VAL 97 H 0.06 0.60 0.15 -0.55 8.24 8.50 1x31A1 VAL 97 HA 0.03 0.02 0.34 -0.75 4.13 3.76 1x31A1 VAL 97 HB 0.04 0.01 -0.07 -0.04 2.12 2.07 1x31A1 VAL 97 HG13 0.01 -0.02 -0.39 -0.04 0.97 0.53 1x31A1 VAL 97 HG23 -0.00 -0.04 -0.46 -0.04 0.95 0.41 1x31A1 THR 98 H 0.02 0.17 0.14 -0.55 8.28 8.07 1x31A1 THR 98 HA 0.04 0.14 0.69 -0.75 4.39 4.51 1x31A1 THR 98 HB 0.03 -0.02 -0.06 -0.04 4.32 4.23 1x31A1 THR 98 HG23 0.04 0.09 -0.40 -0.04 1.22 0.92 1x31A1 ASP 99 H 0.02 0.11 0.09 -0.55 8.40 8.07 1x31A1 ASP 99 HA 0.01 -0.02 0.50 -0.75 4.63 4.36 1x31A1 ASP 99 HB2 0.02 -0.00 0.17 -0.04 2.71 2.85 1x31A1 ASP 99 HB3 0.02 0.03 0.14 -0.04 2.70 2.85 1x31A1 GLY 100 H -0.00 0.65 0.44 -0.55 8.43 8.97 1x31A1 GLY 100 HA2 -0.00 -0.05 0.29 -0.51 4.01 3.73 1x31A1 GLY 100 HA3 0.00 0.07 0.49 -0.51 4.01 4.07 1x31A1 LEU 101 H 0.00 0.43 -0.01 -0.55 8.37 8.23 1x31A1 LEU 101 HA -0.00 0.10 0.36 -0.75 4.35 4.05 1x31A1 LEU 101 HB2 0.01 0.02 0.13 -0.04 1.64 1.76 1x31A1 LEU 101 HB3 -0.00 -0.09 0.12 -0.04 1.64 1.63 1x31A1 LEU 101 HG -0.00 0.06 -0.02 -0.04 1.64 1.63 1x31A1 LEU 101 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.81 1x31A1 LEU 101 HD23 -0.01 -0.03 -0.47 -0.04 0.89 0.34 1x31A1 ASN 102 H -0.01 0.24 0.22 -0.55 8.53 8.42 1x31A1 ASN 102 HA -0.01 0.18 1.06 -0.75 4.76 5.23 1x31A1 ASN 102 HB2 -0.01 0.14 0.03 -0.04 2.88 2.99 1x31A1 ASN 102 HB3 -0.01 -0.09 0.17 -0.04 2.79 2.81 1x31A1 ASN 102 HD21 -0.01 -0.03 -0.10 -0.04 7.03 6.84 1x31A1 ASN 102 HD22 -0.01 -0.06 -0.10 -0.04 7.74 7.52 1x31A1 ALA 103 H -0.02 0.73 0.39 -0.55 8.40 8.95 1x31A1 ALA 103 HA -0.02 0.35 1.20 -0.75 4.34 5.12 1x31A1 ALA 103 HB3 -0.02 -0.01 -0.04 -0.04 1.41 1.31 1x31A1 THR 104 H -0.02 0.53 0.37 -0.55 8.28 8.61 1x31A1 THR 104 HA -0.02 0.07 0.98 -0.75 4.39 4.66 1x31A1 THR 104 HB -0.02 -0.09 0.15 -0.04 4.32 4.32 1x31A1 THR 104 HG23 -0.02 0.05 -0.06 -0.04 1.22 1.15 1x31A1 LEU 105 H -0.02 0.16 0.15 -0.55 8.37 8.11 1x31A1 LEU 105 HA -0.03 0.12 0.69 -0.75 4.35 4.37 1x31A1 LEU 105 HB2 -0.03 0.03 0.10 -0.04 1.64 1.70 1x31A1 LEU 105 HB3 -0.03 -0.04 0.05 -0.04 1.64 1.58 1x31A1 LEU 105 HG -0.03 -0.07 -0.04 -0.04 1.64 1.46 1x31A1 LEU 105 HD13 -0.03 0.02 -0.08 -0.04 0.93 0.80 1x31A1 LEU 105 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.74 1x31A1 LEU 106 H -0.03 0.58 0.37 -0.55 8.37 8.74 1x31A1 LEU 106 HA -0.04 0.24 0.84 -0.75 4.35 4.64 1x31A1 LEU 106 HB2 -0.04 -0.06 -0.12 -0.04 1.64 1.38 1x31A1 LEU 106 HB3 -0.04 -0.05 -0.01 -0.04 1.64 1.50 1x31A1 LEU 106 HG -0.03 0.03 -0.18 -0.04 1.64 1.42 1x31A1 LEU 106 HD13 -0.03 -0.02 -0.26 -0.04 0.93 0.58 1x31A1 LEU 106 HD23 -0.03 0.08 -0.14 -0.04 0.89 0.76 1x31A1 SER 107 H -0.06 0.17 0.05 -0.55 8.46 8.08 1x31A1 SER 107 HA -0.07 0.30 0.79 -0.75 4.49 4.75 1x31A1 SER 107 HB2 -0.07 -0.05 0.13 -0.04 3.95 3.92 1x31A1 SER 107 HB3 -0.09 0.10 0.03 -0.04 3.93 3.93 1x31A1 GLY 108 H -0.07 0.12 -0.21 -0.55 8.43 7.73 1x31A1 GLY 108 HA2 -0.07 -0.03 0.31 -0.51 4.01 3.70 1x31A1 GLY 108 HA3 -0.13 0.16 0.44 -0.51 4.01 3.97 1x31A1 LEU 109 H -0.07 0.04 -0.39 -0.55 8.37 7.41 1x31A1 LEU 109 HA -0.05 0.15 0.93 -0.75 4.35 4.63 1x31A1 LEU 109 HB2 -0.07 0.08 -0.09 -0.04 1.64 1.53 1x31A1 LEU 109 HB3 -0.05 -0.04 0.07 -0.04 1.64 1.58 1x31A1 LEU 109 HG -0.03 0.12 -0.11 -0.04 1.64 1.58 1x31A1 LEU 109 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.90 1x31A1 LEU 109 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.81 1x31A1 GLY 110 H -0.04 0.16 0.06 -0.55 8.43 8.07 1x31A1 GLY 110 HA2 -0.04 0.06 0.52 -0.51 4.01 4.04 1x31A1 GLY 110 HA3 -0.04 0.00 0.22 -0.51 4.01 3.69 1x31A1 VAL 111 H -0.03 0.13 0.09 -0.55 8.24 7.87 1x31A1 VAL 111 HA -0.03 0.20 0.81 -0.75 4.13 4.36 1x31A1 VAL 111 HB -0.03 -0.08 0.03 -0.04 2.12 2.00 1x31A1 VAL 111 HG13 -0.02 0.03 -0.17 -0.04 0.97 0.76 1x31A1 VAL 111 HG23 -0.02 0.02 -0.22 -0.04 0.95 0.69 1x31A1 LEU 112 H -0.04 0.19 0.06 -0.55 8.37 8.03 1x31A1 LEU 112 HA -0.05 0.04 0.66 -0.75 4.35 4.25 1x31A1 LEU 112 HB2 -0.05 0.01 0.07 -0.04 1.64 1.63 1x31A1 LEU 112 HB3 -0.06 0.13 -0.05 -0.04 1.64 1.61 1x31A1 LEU 112 HG -0.07 -0.06 -0.07 -0.04 1.64 1.40 1x31A1 LEU 112 HD13 -0.10 0.02 -0.02 -0.04 0.93 0.79 1x31A1 LEU 112 HD23 -0.13 0.00 -0.03 -0.04 0.89 0.69 1x31A1 ASP 113 H -0.03 0.16 0.17 -0.55 8.40 8.15 1x31A1 ASP 113 HA -0.02 0.07 0.46 -0.75 4.63 4.38 1x31A1 ASP 113 HB2 -0.02 0.07 0.22 -0.04 2.71 2.94 1x31A1 ASP 113 HB3 -0.01 0.10 0.18 -0.04 2.70 2.93 1x31A1 PRO 114 HA -0.01 0.10 0.44 -0.51 4.44 4.46 1x31A1 PRO 114 HB2 -0.00 -0.02 0.03 -0.04 2.28 2.25 1x31A1 PRO 114 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 1x31A1 PRO 114 HG2 -0.01 0.01 0.09 -0.04 2.03 2.07 1x31A1 PRO 114 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 1x31A1 PRO 114 HD2 -0.01 0.02 0.23 -0.04 3.68 3.88 1x31A1 PRO 114 HD3 -0.01 0.20 0.30 -0.04 3.65 4.09 1x31A1 SER 115 H -0.00 -0.02 -0.22 -0.55 8.46 7.67 1x31A1 SER 115 HA 0.01 0.02 0.40 -0.75 4.49 4.16 1x31A1 SER 115 HB2 0.00 -0.05 -0.01 -0.04 3.95 3.85 1x31A1 SER 115 HB3 0.01 0.10 0.04 -0.04 3.93 4.04 1x31A1 GLU 116 H 0.01 0.06 0.15 -0.55 8.60 8.28 1x31A1 GLU 116 HA 0.02 0.08 0.46 -0.75 4.29 4.10 1x31A1 GLU 116 HB2 0.02 -0.03 0.07 -0.04 2.09 2.11 1x31A1 GLU 116 HB3 0.03 0.07 -0.06 -0.04 1.99 1.99 1x31A1 GLU 116 HG2 0.02 0.03 0.04 -0.04 2.34 2.38 1x31A1 GLU 116 HG3 0.02 -0.01 0.07 -0.04 2.34 2.37 1x31A1 ASP 117 H 0.05 0.10 0.14 -0.55 8.40 8.14 1x31A1 ASP 117 HA 0.06 0.11 0.44 -0.75 4.63 4.47 1x31A1 ASP 117 HB2 0.07 0.02 0.13 -0.04 2.71 2.89 1x31A1 ASP 117 HB3 0.13 0.02 0.16 -0.04 2.70 2.97 1x31A1 PRO 118 HA 0.05 0.12 0.55 -0.51 4.44 4.65 1x31A1 PRO 118 HB2 0.04 -0.01 0.08 -0.04 2.28 2.35 1x31A1 PRO 118 HB3 0.04 0.02 0.05 -0.04 2.02 2.09 1x31A1 PRO 118 HG2 0.05 0.01 -0.38 -0.04 2.03 1.67 1x31A1 PRO 118 HG3 0.04 0.17 -0.02 -0.04 2.03 2.19 1x31A1 PRO 118 HD2 0.04 -0.08 -0.01 -0.04 3.68 3.59 1x31A1 PRO 118 HD3 0.04 0.44 0.18 -0.04 3.65 4.27 1x31A1 ALA 119 H 0.06 -0.06 -0.34 -0.55 8.40 7.52 1x31A1 ALA 119 HA -0.03 0.13 0.42 -0.75 4.34 4.11 1x31A1 ALA 119 HB3 -0.17 -0.01 0.03 -0.04 1.41 1.21 1x31A1 TYR 120 H -0.08 0.17 0.18 -0.55 8.29 8.02 1x31A1 TYR 120 HA -0.10 0.18 0.69 -0.75 4.56 4.58 1x31A1 TYR 120 HB2 -0.07 0.04 0.02 -0.04 3.06 3.01 1x31A1 TYR 120 HB3 -0.11 0.06 -0.05 -0.04 2.98 2.85 1x31A1 TYR 120 HD2 -0.03 -0.05 -0.31 -0.04 7.15 6.72 1x31A1 TYR 120 HE2 -0.02 0.00 -0.09 -0.04 6.85 6.70 1x31A1 TYR 121 H -0.26 0.35 0.11 -0.55 8.29 7.95 1x31A1 TYR 121 HA 0.03 0.12 1.01 -0.75 4.56 4.97 1x31A1 TYR 121 HB2 -0.06 0.17 0.05 -0.04 3.06 3.17 1x31A1 TYR 121 HB3 0.03 0.07 0.10 -0.04 2.98 3.14 1x31A1 TYR 121 HD2 0.03 0.13 -0.06 -0.04 7.15 7.20 1x31A1 TYR 121 HE2 0.05 0.02 -0.12 -0.04 6.85 6.76 1x31A1 ASP 122 H 0.14 0.35 0.32 -0.55 8.40 8.66 1x31A1 ASP 122 HA -0.14 0.08 0.79 -0.75 4.63 4.61 1x31A1 ASP 122 HB2 -0.01 0.02 0.20 -0.04 2.71 2.88 1x31A1 ASP 122 HB3 -0.07 0.04 -0.13 -0.04 2.70 2.51 1x31A1 HIS 123 H 0.01 0.18 0.25 -0.55 8.41 8.31 1x31A1 HIS 123 HA -0.02 0.20 1.07 -0.75 4.63 5.13 1x31A1 HIS 123 HB2 0.07 -0.06 0.04 -0.04 3.26 3.27 1x31A1 HIS 123 HB3 0.01 0.08 0.09 -0.04 3.20 3.33 1x31A1 HIS 123 HD2 0.13 -0.02 -0.05 -0.04 6.97 6.98 1x31A1 HIS 123 HE1 0.07 0.52 0.00 -0.04 7.75 8.30 1x31A1 VAL 124 H -0.15 0.65 0.36 -0.55 8.24 8.54 1x31A1 VAL 124 HA -0.09 0.13 0.80 -0.75 4.13 4.22 1x31A1 VAL 124 HB -1.24 -0.05 -0.05 -0.04 2.12 0.74 1x31A1 VAL 124 HG13 -0.56 -0.00 -0.22 -0.04 0.97 0.15 1x31A1 VAL 124 HG23 -0.42 0.00 -0.20 -0.04 0.95 0.29 1x31A1 HIS 125 H 0.12 0.23 0.16 -0.55 8.41 8.38 1x31A1 HIS 125 HA 0.07 0.29 1.11 -0.75 4.63 5.35 1x31A1 HIS 125 HB2 0.00 -0.03 0.17 -0.04 3.26 3.36 1x31A1 HIS 125 HB3 0.06 0.06 0.05 -0.04 3.20 3.33 1x31A1 HIS 125 HD2 -0.04 0.02 -0.02 -0.04 6.97 6.89 1x31A1 HIS 125 HE1 -0.17 -0.01 -0.12 -0.04 7.75 7.41 1x31A1 VAL 126 H 0.15 0.63 0.35 -0.55 8.24 8.82 1x31A1 VAL 126 HA 0.23 0.16 0.83 -0.75 4.13 4.60 1x31A1 VAL 126 HB 0.21 0.11 0.09 -0.04 2.12 2.49 1x31A1 VAL 126 HG13 0.19 -0.02 -0.25 -0.04 0.97 0.85 1x31A1 VAL 126 HG23 0.34 -0.03 -0.23 -0.04 0.95 0.99 1x31A1 HIS 127 H 0.27 0.23 0.24 -0.55 8.41 8.60 1x31A1 HIS 127 HA 0.08 0.25 0.97 -0.75 4.63 5.17 1x31A1 HIS 127 HB2 0.07 -0.06 0.10 -0.04 3.26 3.33 1x31A1 HIS 127 HB3 0.06 0.08 0.09 -0.04 3.20 3.38 1x31A1 HIS 127 HD2 0.07 0.04 0.02 -0.04 6.97 7.05 1x31A1 HIS 127 HE1 0.09 -0.02 -0.07 -0.04 7.75 7.70 1x31A1 THR 128 H 0.09 0.65 0.32 -0.55 8.28 8.79 1x31A1 THR 128 HA 0.06 0.12 0.53 -0.75 4.39 4.34 1x31A1 THR 128 HB 0.04 0.04 -0.39 -0.04 4.32 3.98 1x31A1 THR 128 HG23 -0.00 -0.02 -0.44 -0.04 1.22 0.72 1x31A1 ASP 129 H -0.00 0.36 0.24 -0.55 8.40 8.45 1x31A1 ASP 129 HA 0.08 0.09 0.89 -0.75 4.63 4.92 1x31A1 ASP 129 HB2 -0.07 0.16 0.26 -0.04 2.71 3.02 1x31A1 ASP 129 HB3 0.08 0.04 0.11 -0.04 2.70 2.90 1x31A1 VAL 130 H -0.03 0.55 0.26 -0.55 8.24 8.47 1x31A1 VAL 130 HA -0.01 0.39 1.02 -0.75 4.13 4.78 1x31A1 VAL 130 HB -0.06 -0.02 0.04 -0.04 2.12 2.03 1x31A1 VAL 130 HG13 -0.06 -0.03 -0.31 -0.04 0.97 0.53 1x31A1 VAL 130 HG23 -0.03 0.01 -0.36 -0.04 0.95 0.52 1x31A1 LEU 131 H -0.02 0.70 0.30 -0.55 8.37 8.81 1x31A1 LEU 131 HA -0.06 0.19 0.98 -0.75 4.35 4.71 1x31A1 LEU 131 HB2 -0.05 0.01 -0.07 -0.04 1.64 1.49 1x31A1 LEU 131 HB3 -0.03 0.04 0.12 -0.04 1.64 1.73 1x31A1 LEU 131 HG -0.07 -0.09 -0.43 -0.04 1.64 1.01 1x31A1 LEU 131 HD13 -0.11 0.03 -0.12 -0.04 0.93 0.69 1x31A1 LEU 131 HD23 -0.08 -0.01 -0.15 -0.04 0.89 0.62 1x31A1 VAL 132 H -0.08 0.89 0.39 -0.55 8.24 8.90 1x31A1 VAL 132 HA -0.05 0.16 1.03 -0.75 4.13 4.52 1x31A1 VAL 132 HB -0.08 -0.02 0.18 -0.04 2.12 2.16 1x31A1 VAL 132 HG13 -0.06 0.03 -0.10 -0.04 0.97 0.80 1x31A1 VAL 132 HG23 -0.07 0.00 -0.23 -0.04 0.95 0.62 1x31A1 VAL 133 H -0.06 0.71 0.35 -0.55 8.24 8.69 1x31A1 VAL 133 HA -0.08 0.20 0.98 -0.75 4.13 4.48 1x31A1 VAL 133 HB -0.08 -0.16 0.28 -0.04 2.12 2.11 1x31A1 VAL 133 HG13 -0.11 -0.01 -0.03 -0.04 0.97 0.78 1x31A1 VAL 133 HG23 -0.08 0.05 -0.12 -0.04 0.95 0.76 1x31A1 GLY 134 H -0.06 0.86 0.30 -0.55 8.43 8.99 1x31A1 GLY 134 HA2 -0.04 -0.11 0.50 -0.51 4.01 3.86 1x31A1 GLY 134 HA3 -0.05 0.24 0.81 -0.51 4.01 4.50 1x31A1 ALA 135 H -0.01 0.08 0.09 -0.55 8.40 8.02 1x31A1 ALA 135 HA -0.04 0.28 0.83 -0.75 4.34 4.67 1x31A1 ALA 135 HB3 -0.00 0.04 0.01 -0.04 1.41 1.42 1x31A1 GLY 136 H -0.01 0.14 -0.21 -0.55 8.43 7.81 1x31A1 GLY 136 HA2 0.02 0.21 0.22 -0.51 4.01 3.95 1x31A1 GLY 136 HA3 -0.00 -0.01 0.31 -0.51 4.01 3.79 1x31A1 PRO 137 HA 0.14 0.17 0.32 -0.51 4.44 4.55 1x31A1 PRO 137 HB2 -0.11 0.04 -0.07 -0.04 2.28 2.10 1x31A1 PRO 137 HB3 -0.13 0.12 0.07 -0.04 2.02 2.04 1x31A1 PRO 137 HG2 -0.06 -0.11 0.09 -0.04 2.03 1.91 1x31A1 PRO 137 HG3 -0.08 0.10 0.07 -0.04 2.03 2.08 1x31A1 PRO 137 HD2 -0.02 -0.02 0.25 -0.04 3.68 3.84 1x31A1 PRO 137 HD3 -0.01 0.27 0.19 -0.04 3.65 4.06 1x31A1 ALA 138 H -0.02 0.02 -0.25 -0.55 8.40 7.60 1x31A1 ALA 138 HA -0.01 0.25 0.31 -0.75 4.34 4.14 1x31A1 ALA 138 HB3 -0.03 -0.03 -0.03 -0.04 1.41 1.28 1x31A1 GLY 139 H -0.01 -0.04 -0.23 -0.55 8.43 7.61 1x31A1 GLY 139 HA2 -0.03 0.06 0.29 -0.51 4.01 3.82 1x31A1 GLY 139 HA3 -0.03 0.45 0.25 -0.51 4.01 4.16 1x31A1 LEU 140 H 0.05 0.49 -0.36 -0.55 8.37 8.00 1x31A1 LEU 140 HA -0.08 0.08 0.34 -0.75 4.35 3.94 1x31A1 LEU 140 HB2 0.28 0.01 -0.06 -0.04 1.64 1.83 1x31A1 LEU 140 HB3 -0.02 0.02 -0.13 -0.04 1.64 1.47 1x31A1 LEU 140 HG 0.01 -0.08 -0.22 -0.04 1.64 1.31 1x31A1 LEU 140 HD13 0.13 -0.04 -0.19 -0.04 0.93 0.79 1x31A1 LEU 140 HD23 -0.16 0.01 -0.08 -0.04 0.89 0.62 1x31A1 ALA 141 H 0.17 0.43 -0.22 -0.55 8.40 8.23 1x31A1 ALA 141 HA 0.20 0.05 0.39 -0.75 4.34 4.23 1x31A1 ALA 141 HB3 0.12 -0.00 0.13 -0.04 1.41 1.62 1x31A1 ALA 142 H 0.01 0.50 -0.28 -0.55 8.40 8.08 1x31A1 ALA 142 HA -0.02 0.10 0.34 -0.75 4.34 3.99 1x31A1 ALA 142 HB3 -0.04 -0.01 0.03 -0.04 1.41 1.35 1x31A1 ALA 143 H -0.05 0.63 -0.16 -0.55 8.40 8.27 1x31A1 ALA 143 HA -0.08 0.01 0.27 -0.75 4.34 3.79 1x31A1 ALA 143 HB3 -0.13 0.01 0.00 -0.04 1.41 1.25 1x31A1 ARG 144 H -0.07 0.55 -0.27 -0.55 8.46 8.13 1x31A1 ARG 144 HA -0.10 0.03 0.31 -0.75 4.34 3.84 1x31A1 ARG 144 HB2 -0.12 0.04 0.08 -0.04 1.90 1.86 1x31A1 ARG 144 HB3 -0.02 0.06 0.10 -0.04 1.80 1.90 1x31A1 ARG 144 HG2 -0.06 0.01 -0.15 -0.04 1.67 1.42 1x31A1 ARG 144 HG3 -0.13 0.00 -0.01 -0.04 1.67 1.50 1x31A1 ARG 144 HD2 -0.09 -0.00 -0.06 -0.04 3.22 3.03 1x31A1 ARG 144 HD3 -0.14 -0.06 -0.05 -0.04 3.22 2.94 1x31A1 GLU 145 H -0.02 0.47 -0.17 -0.55 8.60 8.33 1x31A1 GLU 145 HA -0.02 0.03 0.37 -0.75 4.29 3.91 1x31A1 GLU 145 HB2 -0.03 0.05 0.13 -0.04 2.09 2.20 1x31A1 GLU 145 HB3 -0.02 -0.05 -0.10 -0.04 1.99 1.78 1x31A1 GLU 145 HG2 0.01 0.16 0.15 -0.04 2.34 2.62 1x31A1 GLU 145 HG3 0.00 -0.06 0.12 -0.04 2.34 2.36 1x31A1 ALA 146 H -0.05 0.57 -0.16 -0.55 8.40 8.21 1x31A1 ALA 146 HA -0.05 0.06 0.31 -0.75 4.34 3.91 1x31A1 ALA 146 HB3 -0.07 -0.00 -0.01 -0.04 1.41 1.28 1x31A1 SER 147 H -0.07 0.60 -0.27 -0.55 8.46 8.18 1x31A1 SER 147 HA -0.09 0.06 0.34 -0.75 4.49 4.04 1x31A1 SER 147 HB2 -0.09 0.03 0.04 -0.04 3.95 3.89 1x31A1 SER 147 HB3 -0.08 0.08 0.11 -0.04 3.93 3.99 1x31A1 ARG 148 H -0.05 0.52 -0.17 -0.55 8.46 8.21 1x31A1 ARG 148 HA -0.04 0.01 0.37 -0.75 4.34 3.93 1x31A1 ARG 148 HB2 -0.02 0.11 0.08 -0.04 1.90 2.02 1x31A1 ARG 148 HB3 -0.02 -0.07 0.07 -0.04 1.80 1.74 1x31A1 ARG 148 HG2 -0.04 -0.05 0.01 -0.04 1.67 1.55 1x31A1 ARG 148 HG3 -0.05 0.16 0.06 -0.04 1.67 1.80 1x31A1 ARG 148 HD2 -0.02 -0.01 -0.08 -0.04 3.22 3.07 1x31A1 ARG 148 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.11 1x31A1 SER 149 H -0.04 0.31 -0.67 -0.55 8.46 7.51 1x31A1 SER 149 HA 0.03 0.08 0.53 -0.75 4.49 4.38 1x31A1 SER 149 HB2 0.10 0.15 -0.07 -0.04 3.95 4.09 1x31A1 SER 149 HB3 0.01 -0.02 0.03 -0.04 3.93 3.91 1x31A1 GLY 150 H -0.09 0.44 -0.21 -0.55 8.43 8.02 1x31A1 GLY 150 HA2 -0.08 -0.03 0.28 -0.51 4.01 3.67 1x31A1 GLY 150 HA3 -0.00 0.13 0.71 -0.51 4.01 4.33 1x31A1 ALA 151 H -0.36 0.10 -0.23 -0.55 8.40 7.36 1x31A1 ALA 151 HA -1.74 0.07 0.44 -0.75 4.34 2.36 1x31A1 ALA 151 HB3 -0.42 0.01 -0.01 -0.04 1.41 0.95 1x31A1 ARG 152 H -0.31 0.07 0.20 -0.55 8.46 7.86 1x31A1 ARG 152 HA -0.11 0.34 0.75 -0.75 4.34 4.56 1x31A1 ARG 152 HB2 -0.04 -0.18 0.27 -0.04 1.90 1.92 1x31A1 ARG 152 HB3 -0.02 0.04 0.12 -0.04 1.80 1.91 1x31A1 ARG 152 HG2 -0.04 0.11 0.12 -0.04 1.67 1.82 1x31A1 ARG 152 HG3 -0.05 -0.00 0.09 -0.04 1.67 1.67 1x31A1 ARG 152 HD2 0.04 0.06 0.06 -0.04 3.22 3.34 1x31A1 ARG 152 HD3 0.03 0.01 0.04 -0.04 3.22 3.26 1x31A1 VAL 153 H -0.08 0.72 0.41 -0.55 8.24 8.74 1x31A1 VAL 153 HA -0.07 0.22 1.13 -0.75 4.13 4.65 1x31A1 VAL 153 HB -0.09 -0.02 -0.00 -0.04 2.12 1.98 1x31A1 VAL 153 HG13 -0.08 -0.01 -0.18 -0.04 0.97 0.66 1x31A1 VAL 153 HG23 -0.11 0.04 -0.58 -0.04 0.95 0.25 1x31A1 MET 154 H -0.07 0.65 0.40 -0.55 8.47 8.90 1x31A1 MET 154 HA -0.09 0.35 1.07 -0.75 4.52 5.10 1x31A1 MET 154 HB2 -0.09 -0.07 0.09 -0.04 2.15 2.03 1x31A1 MET 154 HB3 -0.16 -0.02 -0.07 -0.04 2.03 1.74 1x31A1 MET 154 HG2 -0.07 0.08 -0.07 -0.04 2.63 2.52 1x31A1 MET 154 HG3 -0.03 -0.04 -0.37 -0.04 2.56 2.07 1x31A1 MET 154 HE3 -0.30 -0.00 -0.17 -0.04 2.10 1.58 1x31A1 LEU 155 H -0.08 0.75 0.36 -0.55 8.37 8.86 1x31A1 LEU 155 HA -0.10 0.22 1.02 -0.75 4.35 4.75 1x31A1 LEU 155 HB2 -0.16 0.01 -0.06 -0.04 1.64 1.39 1x31A1 LEU 155 HB3 -0.18 0.01 0.13 -0.04 1.64 1.56 1x31A1 LEU 155 HG -0.13 -0.05 -0.40 -0.04 1.64 1.02 1x31A1 LEU 155 HD13 -0.10 0.03 -0.20 -0.04 0.93 0.62 1x31A1 LEU 155 HD23 -0.52 -0.02 -0.14 -0.04 0.89 0.17 1x31A1 LEU 156 H -0.09 0.61 0.28 -0.55 8.37 8.63 1x31A1 LEU 156 HA -0.07 0.42 1.08 -0.75 4.35 5.03 1x31A1 LEU 156 HB2 -0.12 -0.03 0.06 -0.04 1.64 1.51 1x31A1 LEU 156 HB3 -0.11 0.02 -0.15 -0.04 1.64 1.37 1x31A1 LEU 156 HG -0.31 0.07 -0.14 -0.04 1.64 1.21 1x31A1 LEU 156 HD13 -0.25 0.04 -0.51 -0.04 0.93 0.16 1x31A1 LEU 156 HD23 -0.24 -0.01 -0.24 -0.04 0.89 0.35 1x31A1 ASP 157 H -0.02 0.77 0.36 -0.55 8.40 8.96 1x31A1 ASP 157 HA -0.01 -0.02 0.88 -0.75 4.63 4.72 1x31A1 ASP 157 HB2 0.02 -0.01 -0.18 -0.04 2.71 2.50 1x31A1 ASP 157 HB3 0.05 0.14 0.00 -0.04 2.70 2.85 1x31A1 GLU 158 H 0.02 0.03 0.17 -0.55 8.60 8.27 1x31A1 GLU 158 HA 0.03 0.12 0.21 -0.75 4.29 3.90 1x31A1 GLU 158 HB2 0.09 0.07 -0.01 -0.04 2.09 2.20 1x31A1 GLU 158 HB3 0.08 -0.00 0.03 -0.04 1.99 2.06 1x31A1 GLU 158 HG2 0.06 -0.15 0.10 -0.04 2.34 2.31 1x31A1 GLU 158 HG3 0.08 0.05 -0.19 -0.04 2.34 2.23 1x31A1 ARG 159 H 0.02 -0.09 -0.18 -0.55 8.46 7.66 1x31A1 ARG 159 HA 0.03 0.23 0.59 -0.75 4.34 4.44 1x31A1 ARG 159 HB2 0.02 0.08 0.06 -0.04 1.90 2.01 1x31A1 ARG 159 HB3 0.02 0.12 0.17 -0.04 1.80 2.07 1x31A1 ARG 159 HG2 0.05 0.05 -0.02 -0.04 1.67 1.70 1x31A1 ARG 159 HG3 0.03 -0.18 0.06 -0.04 1.67 1.54 1x31A1 ARG 159 HD2 0.02 -0.05 0.04 -0.04 3.22 3.18 1x31A1 ARG 159 HD3 0.02 0.15 0.03 -0.04 3.22 3.38 1x31A1 PRO 160 HA -0.07 0.10 0.48 -0.51 4.44 4.44 1x31A1 PRO 160 HB2 0.00 0.03 0.08 -0.04 2.28 2.36 1x31A1 PRO 160 HB3 -0.02 0.06 0.11 -0.04 2.02 2.13 1x31A1 PRO 160 HG2 0.07 0.11 0.09 -0.04 2.03 2.25 1x31A1 PRO 160 HG3 0.01 0.06 0.09 -0.04 2.03 2.16 1x31A1 PRO 160 HD2 0.03 0.09 0.23 -0.04 3.68 3.99 1x31A1 PRO 160 HD3 0.04 0.10 0.24 -0.04 3.65 3.99 1x31A1 GLU 161 H -0.01 0.15 -0.14 -0.55 8.60 8.06 1x31A1 GLU 161 HA -0.03 0.16 0.66 -0.75 4.29 4.33 1x31A1 GLU 161 HB2 -0.01 -0.03 0.09 -0.04 2.09 2.10 1x31A1 GLU 161 HB3 -0.02 0.10 -0.18 -0.04 1.99 1.85 1x31A1 GLU 161 HG2 -0.02 -0.12 -0.01 -0.04 2.34 2.15 1x31A1 GLU 161 HG3 -0.01 0.14 -0.16 -0.04 2.34 2.27 1x31A1 ALA 162 H 0.05 0.17 0.09 -0.55 8.40 8.16 1x31A1 ALA 162 HA 0.06 -0.06 0.43 -0.75 4.34 4.01 1x31A1 ALA 162 HB3 0.10 0.03 0.06 -0.04 1.41 1.57 1x31A1 GLY 163 H 0.03 0.67 0.29 -0.55 8.43 8.88 1x31A1 GLY 163 HA2 0.07 -0.03 0.32 -0.51 4.01 3.87 1x31A1 GLY 163 HA3 0.03 0.29 0.86 -0.51 4.01 4.69 1x31A1 GLY 164 H 0.02 0.22 -0.04 -0.55 8.43 8.08 1x31A1 GLY 164 HA2 0.01 0.10 0.31 -0.51 4.01 3.92 1x31A1 GLY 164 HA3 0.01 -0.14 0.43 -0.51 4.01 3.80 1x31A1 THR 165 H -0.01 0.05 0.26 -0.55 8.28 8.04 1x31A1 THR 165 HA -0.01 0.13 0.39 -0.75 4.39 4.14 1x31A1 THR 165 HB -0.04 -0.04 0.13 -0.04 4.32 4.33 1x31A1 THR 165 HG23 -0.03 0.02 0.01 -0.04 1.22 1.19 1x31A1 LEU 166 H -0.01 0.38 -0.24 -0.55 8.37 7.96 1x31A1 LEU 166 HA -0.03 -0.01 0.38 -0.75 4.35 3.94 1x31A1 LEU 166 HB2 0.02 0.20 0.09 -0.04 1.64 1.91 1x31A1 LEU 166 HB3 0.01 0.00 -0.03 -0.04 1.64 1.58 1x31A1 LEU 166 HG -0.02 -0.12 0.10 -0.04 1.64 1.56 1x31A1 LEU 166 HD13 0.05 -0.00 -0.02 -0.04 0.93 0.92 1x31A1 LEU 166 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.75 1x31A1 ARG 167 H -0.02 0.37 -0.42 -0.55 8.46 7.84 1x31A1 ARG 167 HA -0.04 0.13 0.42 -0.75 4.34 4.10 1x31A1 ARG 167 HB2 -0.06 0.03 -0.01 -0.04 1.90 1.81 1x31A1 ARG 167 HB3 -0.09 0.07 0.06 -0.04 1.80 1.79 1x31A1 ARG 167 HG2 -0.01 -0.20 -0.11 -0.04 1.67 1.31 1x31A1 ARG 167 HG3 -0.03 0.04 -0.06 -0.04 1.67 1.57 1x31A1 ARG 167 HD2 -0.04 0.09 0.02 -0.04 3.22 3.25 1x31A1 ARG 167 HD3 -0.01 -0.11 -0.11 -0.04 3.22 2.96 1x31A1 GLU 168 H -0.04 0.20 -0.41 -0.55 8.60 7.81 1x31A1 GLU 168 HA -0.08 0.16 0.70 -0.75 4.29 4.32 1x31A1 GLU 168 HB2 -0.03 0.02 0.04 -0.04 2.09 2.08 1x31A1 GLU 168 HB3 -0.04 -0.06 0.10 -0.04 1.99 1.94 1x31A1 GLU 168 HG2 -0.09 0.07 -0.06 -0.04 2.34 2.23 1x31A1 GLU 168 HG3 -0.04 -0.01 -0.01 -0.04 2.34 2.23 1x31A1 ALA 169 H -0.03 0.18 -0.35 -0.55 8.40 7.66 1x31A1 ALA 169 HA -0.02 0.16 0.78 -0.75 4.34 4.51 1x31A1 ALA 169 HB3 -0.03 -0.04 0.07 -0.04 1.41 1.36 1x31A1 SER 170 H -0.02 0.22 0.19 -0.55 8.46 8.30 1x31A1 SER 170 HA -0.01 0.11 0.66 -0.75 4.49 4.50 1x31A1 SER 170 HB2 -0.01 0.21 -0.21 -0.04 3.95 3.91 1x31A1 SER 170 HB3 -0.01 -0.03 -0.06 -0.04 3.93 3.80 1x31A1 GLY 171 H -0.01 0.19 0.14 -0.55 8.43 8.20 1x31A1 GLY 171 HA2 -0.01 0.04 0.32 -0.51 4.01 3.84 1x31A1 GLY 171 HA3 -0.01 0.12 0.39 -0.51 4.01 4.00 1x31A1 GLU 172 H -0.03 0.10 -0.26 -0.55 8.60 7.87 1x31A1 GLU 172 HA -0.04 0.22 1.03 -0.75 4.29 4.74 1x31A1 GLU 172 HB2 -0.05 0.08 -0.07 -0.04 2.09 2.01 1x31A1 GLU 172 HB3 -0.06 -0.05 0.02 -0.04 1.99 1.86 1x31A1 GLU 172 HG2 -0.10 0.05 -0.14 -0.04 2.34 2.11 1x31A1 GLU 172 HG3 -0.07 0.02 0.09 -0.04 2.34 2.33 1x31A1 GLN 173 H -0.06 0.16 0.16 -0.55 8.47 8.18 1x31A1 GLN 173 HA -0.05 0.17 0.99 -0.75 4.36 4.72 1x31A1 GLN 173 HB2 -0.05 -0.06 -0.05 -0.04 2.15 1.95 1x31A1 GLN 173 HB3 -0.04 0.03 -0.20 -0.04 2.02 1.77 1x31A1 GLN 173 HG2 -0.02 -0.05 -0.43 -0.04 2.40 1.86 1x31A1 GLN 173 HG3 -0.03 0.04 -0.23 -0.04 2.39 2.13 1x31A1 GLN 173 HE21 0.00 0.13 -0.14 -0.04 6.97 6.92 1x31A1 GLN 173 HE22 0.00 -0.10 -0.26 -0.04 7.69 7.29 1x31A1 ILE 174 H -0.09 0.72 0.20 -0.55 8.25 8.53 1x31A1 ILE 174 HA -0.29 0.29 0.92 -0.75 4.18 4.34 1x31A1 ILE 174 HB -0.69 0.01 0.04 -0.04 1.89 1.20 1x31A1 ILE 174 HG12 -0.44 0.04 -0.17 -0.04 1.49 0.88 1x31A1 ILE 174 HG13 -0.29 -0.07 -0.42 -0.04 1.21 0.39 1x31A1 ILE 174 HG23 -1.39 0.01 -0.13 -0.04 0.93 -0.62 1x31A1 ILE 174 HD13 -0.71 -0.01 -0.07 -0.04 0.88 0.05 1x31A1 ASP 175 H -0.16 0.72 0.29 -0.55 8.40 8.70 1x31A1 ASP 175 HA -0.02 0.01 0.37 -0.75 4.63 4.23 1x31A1 ASP 175 HB2 0.20 0.13 -0.14 -0.04 2.71 2.85 1x31A1 ASP 175 HB3 0.11 0.07 0.22 -0.04 2.70 3.06 1x31A1 GLY 176 H -0.04 0.03 -0.34 -0.55 8.43 7.53 1x31A1 GLY 176 HA2 -0.01 -0.03 0.20 -0.51 4.01 3.66 1x31A1 GLY 176 HA3 0.00 0.13 0.36 -0.51 4.01 4.00 1x31A1 ILE 177 H 0.02 0.41 -0.38 -0.55 8.25 7.75 1x31A1 ILE 177 HA 0.02 0.21 0.88 -0.75 4.18 4.54 1x31A1 ILE 177 HB 0.06 -0.08 0.07 -0.04 1.89 1.90 1x31A1 ILE 177 HG12 0.16 0.21 -0.04 -0.04 1.49 1.77 1x31A1 ILE 177 HG13 0.18 -0.09 -0.23 -0.04 1.21 1.03 1x31A1 ILE 177 HG23 0.05 0.04 -0.20 -0.04 0.93 0.78 1x31A1 ILE 177 HD13 0.17 -0.02 -0.17 -0.04 0.88 0.82 1x31A1 ASP 178 H 0.03 0.18 0.13 -0.55 8.40 8.19 1x31A1 ASP 178 HA 0.01 0.11 0.42 -0.75 4.63 4.41 1x31A1 ASP 178 HB2 0.03 -0.05 0.14 -0.04 2.71 2.79 1x31A1 ASP 178 HB3 0.02 0.01 0.09 -0.04 2.70 2.78 1x31A1 ALA 179 H 0.01 0.44 0.32 -0.55 8.40 8.62 1x31A1 ALA 179 HA 0.09 0.02 0.38 -0.75 4.34 4.07 1x31A1 ALA 179 HB3 0.00 0.05 0.08 -0.04 1.41 1.50 1x31A1 ALA 180 H 0.04 0.13 -0.22 -0.55 8.40 7.81 1x31A1 ALA 180 HA 0.06 0.09 0.39 -0.75 4.34 4.12 1x31A1 ALA 180 HB3 0.02 0.05 0.04 -0.04 1.41 1.47 1x31A1 GLN 181 H 0.07 0.19 -0.25 -0.55 8.47 7.94 1x31A1 GLN 181 HA 0.02 0.09 0.44 -0.75 4.36 4.16 1x31A1 GLN 181 HB2 0.08 0.10 0.05 -0.04 2.15 2.34 1x31A1 GLN 181 HB3 0.04 0.03 0.01 -0.04 2.02 2.05 1x31A1 GLN 181 HG2 0.02 0.06 0.02 -0.04 2.40 2.45 1x31A1 GLN 181 HG3 0.03 -0.09 0.05 -0.04 2.39 2.34 1x31A1 GLN 181 HE21 0.02 0.03 0.03 -0.04 6.97 7.01 1x31A1 GLN 181 HE22 0.02 0.04 0.01 -0.04 7.69 7.71 1x31A1 TRP 182 H 0.25 0.41 -0.21 -0.55 7.97 7.88 1x31A1 TRP 182 HA -0.02 0.06 0.35 -0.75 4.62 4.26 1x31A1 TRP 182 HB2 -0.02 0.07 0.00 -0.04 3.23 3.24 1x31A1 TRP 182 HB3 -0.03 0.08 0.09 -0.04 3.23 3.34 1x31A1 TRP 182 HD1 -0.02 0.10 -0.10 -0.04 7.22 7.16 1x31A1 TRP 182 HE1 -0.03 0.02 -0.08 -0.04 10.20 10.07 1x31A1 TRP 182 HE3 -0.03 0.06 -0.21 -0.04 7.59 7.37 1x31A1 TRP 182 HZ2 -0.04 0.05 -0.06 -0.04 7.44 7.35 1x31A1 TRP 182 HZ3 -0.04 -0.07 -0.13 -0.04 7.13 6.84 1x31A1 TRP 182 HH2 -0.05 -0.01 -0.13 -0.04 7.19 6.96 1x31A1 ILE 183 H 0.22 0.59 -0.14 -0.55 8.25 8.38 1x31A1 ILE 183 HA -0.13 -0.03 0.32 -0.75 4.18 3.58 1x31A1 ILE 183 HB 0.06 0.15 0.08 -0.04 1.89 2.13 1x31A1 ILE 183 HG12 0.26 -0.12 -0.06 -0.04 1.49 1.54 1x31A1 ILE 183 HG13 0.33 0.18 0.04 -0.04 1.21 1.72 1x31A1 ILE 183 HG23 0.02 0.02 -0.26 -0.04 0.93 0.67 1x31A1 ILE 183 HD13 0.09 -0.01 -0.09 -0.04 0.88 0.82 1x31A1 ASP 184 H -0.02 0.48 -0.22 -0.55 8.40 8.10 1x31A1 ASP 184 HA -0.05 0.02 0.42 -0.75 4.63 4.26 1x31A1 ASP 184 HB2 -0.03 0.09 0.15 -0.04 2.71 2.87 1x31A1 ASP 184 HB3 -0.03 -0.02 -0.01 -0.04 2.70 2.60 1x31A1 ALA 185 H -0.13 0.56 -0.17 -0.55 8.40 8.11 1x31A1 ALA 185 HA -0.12 0.02 0.38 -0.75 4.34 3.87 1x31A1 ALA 185 HB3 -0.19 0.03 0.09 -0.04 1.41 1.29 1x31A1 VAL 186 H -0.47 0.50 -0.23 -0.55 8.24 7.49 1x31A1 VAL 186 HA -0.36 0.06 0.42 -0.75 4.13 3.50 1x31A1 VAL 186 HB -0.57 0.04 0.10 -0.04 2.12 1.65 1x31A1 VAL 186 HG13 -0.33 -0.02 -0.18 -0.04 0.97 0.39 1x31A1 VAL 186 HG23 -1.50 0.04 -0.05 -0.04 0.95 -0.60 1x31A1 THR 187 H -0.18 0.66 -0.02 -0.55 8.28 8.19 1x31A1 THR 187 HA -0.10 -0.00 0.39 -0.75 4.39 3.92 1x31A1 THR 187 HB 0.09 -0.01 0.03 -0.04 4.32 4.38 1x31A1 THR 187 HG23 -0.01 0.01 0.02 -0.04 1.22 1.19 1x31A1 GLU 188 H -0.09 0.63 -0.23 -0.55 8.60 8.36 1x31A1 GLU 188 HA -0.03 0.02 0.43 -0.75 4.29 3.96 1x31A1 GLU 188 HB2 -0.08 0.11 0.13 -0.04 2.09 2.22 1x31A1 GLU 188 HB3 -0.05 -0.04 -0.02 -0.04 1.99 1.84 1x31A1 GLU 188 HG2 -0.03 -0.05 0.02 -0.04 2.34 2.24 1x31A1 GLU 188 HG3 -0.05 0.13 0.06 -0.04 2.34 2.44 1x31A1 GLU 189 H -0.11 0.45 -0.19 -0.55 8.60 8.20 1x31A1 GLU 189 HA -0.06 0.02 0.40 -0.75 4.29 3.89 1x31A1 GLU 189 HB2 -0.11 0.03 0.13 -0.04 2.09 2.10 1x31A1 GLU 189 HB3 -0.13 0.10 0.14 -0.04 1.99 2.06 1x31A1 GLU 189 HG2 -0.07 0.01 -0.19 -0.04 2.34 2.05 1x31A1 GLU 189 HG3 -0.06 -0.03 0.01 -0.04 2.34 2.22 1x31A1 LEU 190 H -0.10 0.46 -0.18 -0.55 8.37 8.01 1x31A1 LEU 190 HA -0.07 0.02 0.35 -0.75 4.35 3.89 1x31A1 LEU 190 HB2 -0.06 0.09 0.07 -0.04 1.64 1.70 1x31A1 LEU 190 HB3 -0.08 -0.04 -0.10 -0.04 1.64 1.38 1x31A1 LEU 190 HG -0.17 0.29 -0.05 -0.04 1.64 1.67 1x31A1 LEU 190 HD13 -0.32 -0.05 -0.13 -0.04 0.93 0.39 1x31A1 LEU 190 HD23 -0.13 -0.02 -0.22 -0.04 0.89 0.48 1x31A1 ALA 191 H -0.02 0.45 -0.28 -0.55 8.40 7.99 1x31A1 ALA 191 HA 0.01 0.03 0.43 -0.75 4.34 4.06 1x31A1 ALA 191 HB3 -0.00 0.00 0.12 -0.04 1.41 1.49 1x31A1 ALA 192 H -0.03 0.37 -0.23 -0.55 8.40 7.97 1x31A1 ALA 192 HA -0.01 0.04 0.49 -0.75 4.34 4.10 1x31A1 ALA 192 HB3 -0.03 -0.03 0.08 -0.04 1.41 1.40 1x31A1 ALA 193 H -0.03 0.29 -0.47 -0.55 8.40 7.64 1x31A1 ALA 193 HA -0.03 -0.04 0.58 -0.75 4.34 4.10 1x31A1 ALA 193 HB3 -0.05 0.03 0.08 -0.04 1.41 1.43 1x31A1 GLU 194 H -0.02 0.10 0.21 -0.55 8.60 8.34 1x31A1 GLU 194 HA -0.01 0.17 0.40 -0.75 4.29 4.10 1x31A1 GLU 194 HB2 -0.01 0.02 0.15 -0.04 2.09 2.22 1x31A1 GLU 194 HB3 -0.01 -0.03 0.11 -0.04 1.99 2.02 1x31A1 GLU 194 HG2 -0.00 0.01 -0.09 -0.04 2.34 2.22 1x31A1 GLU 194 HG3 0.00 0.01 0.09 -0.04 2.34 2.39 1x31A1 GLU 195 H -0.04 0.08 -0.12 -0.55 8.60 7.98 1x31A1 GLU 195 HA -0.02 0.21 0.90 -0.75 4.29 4.63 1x31A1 GLU 195 HB2 -0.09 0.11 -0.02 -0.04 2.09 2.05 1x31A1 GLU 195 HB3 -0.08 -0.11 0.15 -0.04 1.99 1.91 1x31A1 GLU 195 HG2 -0.03 -0.08 -0.08 -0.04 2.34 2.11 1x31A1 GLU 195 HG3 -0.05 0.08 -0.03 -0.04 2.34 2.30 1x31A1 THR 196 H -0.03 0.37 -0.38 -0.55 8.28 7.70 1x31A1 THR 196 HA -0.05 0.22 1.08 -0.75 4.39 4.89 1x31A1 THR 196 HB -0.04 0.25 0.12 -0.04 4.32 4.61 1x31A1 THR 196 HG23 -0.06 -0.06 -0.23 -0.04 1.22 0.82 1x31A1 THR 197 H -0.04 0.71 0.39 -0.55 8.28 8.78 1x31A1 THR 197 HA 0.00 0.22 0.92 -0.75 4.39 4.78 1x31A1 THR 197 HB -0.07 -0.07 0.15 -0.04 4.32 4.29 1x31A1 THR 197 HG23 -0.08 -0.02 -0.19 -0.04 1.22 0.89 1x31A1 HIS 198 H 0.05 0.29 0.08 -0.55 8.41 8.28 1x31A1 HIS 198 HA -0.11 0.15 1.02 -0.75 4.63 4.94 1x31A1 HIS 198 HB2 -0.07 0.01 -0.12 -0.04 3.26 3.04 1x31A1 HIS 198 HB3 -0.06 0.05 0.10 -0.04 3.20 3.25 1x31A1 HIS 198 HD2 -0.09 0.24 -0.15 -0.04 6.97 6.93 1x31A1 HIS 198 HE1 -0.05 -0.08 -0.04 -0.04 7.75 7.52 1x31A1 LEU 199 H 0.02 0.72 0.30 -0.55 8.37 8.86 1x31A1 LEU 199 HA -0.16 0.19 1.04 -0.75 4.35 4.67 1x31A1 LEU 199 HB2 -0.26 -0.10 0.10 -0.04 1.64 1.33 1x31A1 LEU 199 HB3 -0.20 0.10 -0.05 -0.04 1.64 1.44 1x31A1 LEU 199 HG -0.37 -0.03 -0.30 -0.04 1.64 0.90 1x31A1 LEU 199 HD13 -1.27 -0.01 -0.16 -0.04 0.93 -0.55 1x31A1 LEU 199 HD23 -0.09 0.05 -0.18 -0.04 0.89 0.63 1x31A1 GLN 200 H -0.17 0.19 0.13 -0.55 8.47 8.08 1x31A1 GLN 200 HA -0.04 0.08 0.83 -0.75 4.36 4.47 1x31A1 GLN 200 HB2 -0.14 0.05 0.07 -0.04 2.15 2.08 1x31A1 GLN 200 HB3 -0.07 0.23 -0.01 -0.04 2.02 2.13 1x31A1 GLN 200 HG2 -0.38 -0.03 -0.21 -0.04 2.40 1.74 1x31A1 GLN 200 HG3 -0.13 -0.01 -0.05 -0.04 2.39 2.16 1x31A1 GLN 200 HE21 0.03 -0.30 -0.32 -0.04 6.97 6.34 1x31A1 GLN 200 HE22 -0.01 0.62 -0.26 -0.04 7.69 8.00 1x31A1 ARG 201 H -0.03 0.53 0.00 -0.55 8.46 8.41 1x31A1 ARG 201 HA -0.00 0.18 0.20 -0.75 4.34 3.96 1x31A1 ARG 201 HB2 -0.04 0.17 -0.07 -0.04 1.90 1.92 1x31A1 ARG 201 HB3 -0.01 -0.08 0.31 -0.04 1.80 1.97 1x31A1 ARG 201 HG2 -0.08 -0.05 -0.05 -0.04 1.67 1.45 1x31A1 ARG 201 HG3 -0.12 0.02 -0.09 -0.04 1.67 1.44 1x31A1 ARG 201 HD2 -0.34 0.09 0.01 -0.04 3.22 2.94 1x31A1 ARG 201 HD3 -0.26 -0.07 0.03 -0.04 3.22 2.88 1x31A1 THR 202 H -0.01 0.53 -0.42 -0.55 8.28 7.83 1x31A1 THR 202 HA 0.04 0.34 1.03 -0.75 4.39 5.05 1x31A1 THR 202 HB -0.10 -0.06 -0.16 -0.04 4.32 3.95 1x31A1 THR 202 HG23 -0.15 -0.03 -0.44 -0.04 1.22 0.55 1x31A1 THR 203 H 0.10 0.66 0.19 -0.55 8.28 8.68 1x31A1 THR 203 HA 0.07 0.07 0.84 -0.75 4.39 4.62 1x31A1 THR 203 HB 0.19 0.02 0.12 -0.04 4.32 4.62 1x31A1 THR 203 HG23 0.27 -0.01 -0.28 -0.04 1.22 1.17 1x31A1 VAL 204 H 0.00 0.13 0.07 -0.55 8.24 7.90 1x31A1 VAL 204 HA -0.09 0.16 0.65 -0.75 4.13 4.10 1x31A1 VAL 204 HB -0.09 -0.08 0.15 -0.04 2.12 2.05 1x31A1 VAL 204 HG13 -0.12 0.01 -0.17 -0.04 0.97 0.65 1x31A1 VAL 204 HG23 -0.10 0.01 -0.11 -0.04 0.95 0.71 1x31A1 PHE 205 H -0.23 0.57 0.43 -0.55 8.34 8.55 1x31A1 PHE 205 HA 0.14 0.12 1.06 -0.75 4.62 5.19 1x31A1 PHE 205 HB2 0.11 -0.15 0.18 -0.04 3.15 3.24 1x31A1 PHE 205 HB3 0.09 0.04 -0.05 -0.04 3.06 3.11 1x31A1 PHE 205 HD2 0.07 -0.05 -0.17 -0.04 7.28 7.09 1x31A1 PHE 205 HE2 0.03 0.03 -0.27 -0.04 7.38 7.13 1x31A1 PHE 205 HZ -0.07 0.04 -0.13 -0.04 7.32 7.12 1x31A1 GLY 206 H -0.44 0.45 0.26 -0.55 8.43 8.16 1x31A1 GLY 206 HA2 -0.12 0.15 0.86 -0.51 4.01 4.39 1x31A1 GLY 206 HA3 -0.06 0.06 0.29 -0.51 4.01 3.78 1x31A1 SER 207 H -0.46 0.27 0.08 -0.55 8.46 7.80 1x31A1 SER 207 HA -0.14 0.17 0.87 -0.75 4.49 4.64 1x31A1 SER 207 HB2 -0.13 -0.11 -0.12 -0.04 3.95 3.55 1x31A1 SER 207 HB3 -0.16 0.04 0.10 -0.04 3.93 3.86 1x31A1 TYR 208 H 0.13 0.66 0.18 -0.55 8.29 8.71 1x31A1 TYR 208 HA 0.03 0.21 0.93 -0.75 4.56 4.97 1x31A1 TYR 208 HB2 0.17 0.12 0.03 -0.04 3.06 3.35 1x31A1 TYR 208 HB3 0.05 -0.11 0.14 -0.04 2.98 3.02 1x31A1 TYR 208 HD2 0.05 0.14 -0.09 -0.04 7.15 7.20 1x31A1 TYR 208 HE2 -0.02 -0.02 -0.09 -0.04 6.85 6.69 1x31A1 ASP 209 H 0.18 0.11 0.13 -0.55 8.40 8.28 1x31A1 ASP 209 HA 0.05 0.00 0.36 -0.75 4.63 4.29 1x31A1 ASP 209 HB2 0.04 0.02 0.05 -0.04 2.71 2.77 1x31A1 ASP 209 HB3 0.03 0.02 0.04 -0.04 2.70 2.75 1x31A1 ALA 210 H 0.03 0.10 0.17 -0.55 8.40 8.15 1x31A1 ALA 210 HA 0.03 0.04 0.35 -0.75 4.34 4.01 1x31A1 ALA 210 HB3 0.04 0.04 0.01 -0.04 1.41 1.46 1x31A1 ASN 211 H 0.05 0.03 -0.11 -0.55 8.53 7.95 1x31A1 ASN 211 HA 0.04 -0.04 0.23 -0.75 4.76 4.23 1x31A1 ASN 211 HB2 0.04 0.28 -0.15 -0.04 2.88 3.01 1x31A1 ASN 211 HB3 0.02 -0.18 0.19 -0.04 2.79 2.78 1x31A1 ASN 211 HD21 0.03 0.21 0.05 -0.04 7.03 7.27 1x31A1 ASN 211 HD22 0.04 0.29 -0.29 -0.04 7.74 7.74 1x31A1 TYR 212 H 0.20 0.38 -0.33 -0.55 8.29 7.99 1x31A1 TYR 212 HA 0.01 0.19 0.77 -0.75 4.56 4.77 1x31A1 TYR 212 HB2 0.03 0.16 -0.04 -0.04 3.06 3.16 1x31A1 TYR 212 HB3 0.11 -0.18 0.02 -0.04 2.98 2.89 1x31A1 TYR 212 HD2 -0.03 -0.02 -0.15 -0.04 7.15 6.91 1x31A1 TYR 212 HE2 0.02 -0.02 -0.12 -0.04 6.85 6.69 1x31A1 ILE 213 H -0.22 0.93 0.32 -0.55 8.25 8.73 1x31A1 ILE 213 HA -0.08 0.20 1.01 -0.75 4.18 4.56 1x31A1 ILE 213 HB -0.14 -0.03 0.06 -0.04 1.89 1.73 1x31A1 ILE 213 HG12 -0.06 0.23 -0.19 -0.04 1.49 1.43 1x31A1 ILE 213 HG13 -0.07 -0.07 -0.12 -0.04 1.21 0.91 1x31A1 ILE 213 HG23 -0.15 -0.01 -0.15 -0.04 0.93 0.58 1x31A1 ILE 213 HD13 -0.05 -0.00 -0.26 -0.04 0.88 0.53 1x31A1 LEU 214 H -0.26 0.61 0.35 -0.55 8.37 8.52 1x31A1 LEU 214 HA -0.44 0.45 1.13 -0.75 4.35 4.74 1x31A1 LEU 214 HB2 -0.39 -0.08 0.13 -0.04 1.64 1.26 1x31A1 LEU 214 HB3 -1.12 -0.02 0.00 -0.04 1.64 0.46 1x31A1 LEU 214 HG -0.39 0.05 -0.26 -0.04 1.64 1.00 1x31A1 LEU 214 HD13 -0.02 -0.00 -0.12 -0.04 0.93 0.74 1x31A1 LEU 214 HD23 -0.56 0.04 -0.06 -0.04 0.89 0.27 1x31A1 ALA 215 H -0.17 0.72 0.36 -0.55 8.40 8.76 1x31A1 ALA 215 HA -0.06 0.17 1.14 -0.75 4.34 4.84 1x31A1 ALA 215 HB3 -0.07 -0.02 -0.21 -0.04 1.41 1.07 1x31A1 ALA 216 H 0.27 0.56 0.27 -0.55 8.40 8.96 1x31A1 ALA 216 HA 0.28 0.26 1.03 -0.75 4.34 5.16 1x31A1 ALA 216 HB3 0.18 -0.01 0.04 -0.04 1.41 1.59 1x31A1 GLN 217 H 0.34 0.77 0.31 -0.55 8.47 9.34 1x31A1 GLN 217 HA 0.12 0.21 0.93 -0.75 4.36 4.87 1x31A1 GLN 217 HB2 0.18 -0.05 -0.04 -0.04 2.15 2.21 1x31A1 GLN 217 HB3 0.48 -0.01 0.16 -0.04 2.02 2.61 1x31A1 GLN 217 HG2 0.20 -0.05 -0.51 -0.04 2.40 1.99 1x31A1 GLN 217 HG3 0.10 0.18 -0.17 -0.04 2.39 2.46 1x31A1 GLN 217 HE21 0.19 -0.01 -0.07 -0.04 6.97 7.04 1x31A1 GLN 217 HE22 0.09 0.09 -0.08 -0.04 7.69 7.76 1x31A1 ARG 218 H 0.10 0.80 0.33 -0.55 8.46 9.14 1x31A1 ARG 218 HA 0.15 0.02 0.86 -0.75 4.34 4.62 1x31A1 ARG 218 HB2 0.08 0.17 0.32 -0.04 1.90 2.42 1x31A1 ARG 218 HB3 0.11 -0.11 0.12 -0.04 1.80 1.88 1x31A1 ARG 218 HG2 0.09 0.00 0.05 -0.04 1.67 1.77 1x31A1 ARG 218 HG3 0.12 -0.05 0.05 -0.04 1.67 1.75 1x31A1 ARG 218 HD2 0.12 -0.11 -0.39 -0.04 3.22 2.80 1x31A1 ARG 218 HD3 0.09 0.09 0.02 -0.04 3.22 3.38 1x31A1 ARG 219 H 0.16 0.45 0.28 -0.55 8.46 8.79 1x31A1 ARG 219 HA 0.15 0.16 0.67 -0.75 4.34 4.56 1x31A1 ARG 219 HB2 0.13 0.24 0.05 -0.04 1.90 2.28 1x31A1 ARG 219 HB3 0.13 -0.04 -0.05 -0.04 1.80 1.80 1x31A1 ARG 219 HG2 0.19 -0.03 -0.16 -0.04 1.67 1.63 1x31A1 ARG 219 HG3 0.19 -0.01 -0.18 -0.04 1.67 1.63 1x31A1 ARG 219 HD2 0.17 -0.09 -0.17 -0.04 3.22 3.09 1x31A1 ARG 219 HD3 0.13 0.22 -0.20 -0.04 3.22 3.32 1x31A1 THR 220 H 0.13 0.36 0.27 -0.55 8.28 8.49 1x31A1 THR 220 HA 0.05 0.25 1.02 -0.75 4.39 4.95 1x31A1 THR 220 HB 0.01 -0.05 0.16 -0.04 4.32 4.40 1x31A1 THR 220 HG23 0.04 0.05 -0.19 -0.04 1.22 1.08 1x31A1 VAL 221 H 0.19 0.14 -0.06 -0.55 8.24 7.95 1x31A1 VAL 221 HA 0.10 0.10 0.39 -0.75 4.13 3.96 1x31A1 VAL 221 HB 0.15 0.02 0.04 -0.04 2.12 2.29 1x31A1 VAL 221 HG13 0.08 0.01 -0.03 -0.04 0.97 0.99 1x31A1 VAL 221 HG23 0.12 0.00 0.05 -0.04 0.95 1.08 1x31A1 HIS 222 H 0.47 0.09 -0.41 -0.55 8.41 8.01 1x31A1 HIS 222 HA 0.05 0.19 0.54 -0.75 4.63 4.66 1x31A1 HIS 222 HB2 0.05 -0.00 0.09 -0.04 3.26 3.36 1x31A1 HIS 222 HB3 0.05 -0.05 0.01 -0.04 3.20 3.17 1x31A1 HIS 222 HD2 0.04 -0.04 -0.05 -0.04 6.97 6.87 1x31A1 HIS 222 HE1 0.04 0.38 0.06 -0.04 7.75 8.18 1x31A1 LEU 223 H -0.10 0.49 -0.46 -0.55 8.37 7.75 1x31A1 LEU 223 HA -0.17 0.10 0.82 -0.75 4.35 4.34 1x31A1 LEU 223 HB2 -0.08 0.18 0.06 -0.04 1.64 1.76 1x31A1 LEU 223 HB3 -0.10 -0.13 -0.11 -0.04 1.64 1.26 1x31A1 LEU 223 HG -0.56 -0.07 -0.10 -0.04 1.64 0.87 1x31A1 LEU 223 HD13 -0.08 0.00 0.01 -0.04 0.93 0.83 1x31A1 LEU 223 HD23 -0.26 0.02 -0.07 -0.04 0.89 0.54 1x31A1 ASP 224 H -0.03 0.10 0.12 -0.55 8.40 8.05 1x31A1 ASP 224 HA 0.04 0.09 0.39 -0.75 4.63 4.40 1x31A1 ASP 224 HB2 0.00 -0.05 0.13 -0.04 2.71 2.75 1x31A1 ASP 224 HB3 0.02 0.07 0.03 -0.04 2.70 2.78 1x31A1 GLY 225 H -0.02 0.01 -0.27 -0.55 8.43 7.61 1x31A1 GLY 225 HA2 -0.13 0.20 0.50 -0.51 4.01 4.08 1x31A1 GLY 225 HA3 -0.07 -0.03 0.25 -0.51 4.01 3.65 1x31A1 PRO 226 HA -0.07 -0.05 0.58 -0.51 4.44 4.39 1x31A1 PRO 226 HB2 -0.04 0.12 0.01 -0.04 2.28 2.33 1x31A1 PRO 226 HB3 -0.04 -0.02 0.09 -0.04 2.02 2.00 1x31A1 PRO 226 HG2 -0.11 0.05 0.13 -0.04 2.03 2.06 1x31A1 PRO 226 HG3 0.09 0.06 0.05 -0.04 2.03 2.19 1x31A1 PRO 226 HD2 -0.37 0.08 0.01 -0.04 3.68 3.36 1x31A1 PRO 226 HD3 0.05 0.25 -0.16 -0.04 3.65 3.74 1x31A1 SER 227 H -0.07 0.04 0.14 -0.55 8.46 8.04 1x31A1 SER 227 HA -0.09 0.10 0.36 -0.75 4.49 4.11 1x31A1 SER 227 HB2 -0.05 -0.17 0.21 -0.04 3.95 3.90 1x31A1 SER 227 HB3 -0.05 0.06 0.12 -0.04 3.93 4.01 1x31A1 GLY 228 H -0.05 0.03 0.08 -0.55 8.43 7.94 1x31A1 GLY 228 HA2 -0.06 -0.07 0.41 -0.51 4.01 3.78 1x31A1 GLY 228 HA3 -0.07 0.05 0.19 -0.51 4.01 3.67 1x31A1 GLN 229 H -0.08 0.06 0.13 -0.55 8.47 8.03 1x31A1 GLN 229 HA -0.13 0.15 0.60 -0.75 4.36 4.22 1x31A1 GLN 229 HB2 -0.07 0.00 0.07 -0.04 2.15 2.11 1x31A1 GLN 229 HB3 -0.09 -0.02 0.10 -0.04 2.02 1.97 1x31A1 GLN 229 HG2 -0.08 -0.01 -0.06 -0.04 2.40 2.22 1x31A1 GLN 229 HG3 -0.14 -0.04 0.03 -0.04 2.39 2.20 1x31A1 GLN 229 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 1x31A1 GLN 229 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.60 1x31A1 GLY 230 H -0.43 0.17 0.12 -0.55 8.43 7.74 1x31A1 GLY 230 HA2 -1.61 0.00 0.27 -0.51 4.01 2.16 1x31A1 GLY 230 HA3 -0.46 0.10 0.46 -0.51 4.01 3.61 1x31A1 VAL 231 H -0.28 0.29 -0.49 -0.55 8.24 7.21 1x31A1 VAL 231 HA -0.07 0.08 0.66 -0.75 4.13 4.05 1x31A1 VAL 231 HB -0.07 0.21 0.02 -0.04 2.12 2.23 1x31A1 VAL 231 HG13 0.00 0.01 -0.20 -0.04 0.97 0.74 1x31A1 VAL 231 HG23 -0.07 -0.02 -0.26 -0.04 0.95 0.56 1x31A1 SER 232 H 0.13 0.13 -0.04 -0.55 8.46 8.13 1x31A1 SER 232 HA 0.24 0.16 0.27 -0.75 4.49 4.40 1x31A1 SER 232 HB2 0.15 0.14 0.03 -0.04 3.95 4.22 1x31A1 SER 232 HB3 0.26 -0.04 -0.11 -0.04 3.93 3.99 1x31A1 ARG 233 H -0.12 0.67 0.40 -0.55 8.46 8.86 1x31A1 ARG 233 HA 0.04 0.04 0.57 -0.75 4.34 4.24 1x31A1 ARG 233 HB2 -0.12 0.06 0.19 -0.04 1.90 1.98 1x31A1 ARG 233 HB3 -0.29 -0.03 0.17 -0.04 1.80 1.62 1x31A1 ARG 233 HG2 0.13 -0.08 -0.13 -0.04 1.67 1.55 1x31A1 ARG 233 HG3 0.07 0.02 -0.00 -0.04 1.67 1.72 1x31A1 ARG 233 HD2 0.02 0.08 0.05 -0.04 3.22 3.33 1x31A1 ARG 233 HD3 0.12 -0.04 -0.01 -0.04 3.22 3.24 1x31A1 GLU 234 H 0.16 0.25 0.20 -0.55 8.60 8.66 1x31A1 GLU 234 HA 0.20 0.23 1.03 -0.75 4.29 5.00 1x31A1 GLU 234 HB2 0.48 -0.07 0.07 -0.04 2.09 2.52 1x31A1 GLU 234 HB3 0.23 0.04 -0.02 -0.04 1.99 2.20 1x31A1 GLU 234 HG2 0.18 0.05 0.06 -0.04 2.34 2.60 1x31A1 GLU 234 HG3 0.27 -0.07 -0.24 -0.04 2.34 2.26 1x31A1 ARG 235 H 0.24 0.67 0.33 -0.55 8.46 9.14 1x31A1 ARG 235 HA 0.19 0.36 1.10 -0.75 4.34 5.24 1x31A1 ARG 235 HB2 0.12 -0.01 -0.15 -0.04 1.90 1.82 1x31A1 ARG 235 HB3 0.26 -0.01 0.05 -0.04 1.80 2.05 1x31A1 ARG 235 HG2 -0.34 -0.08 -0.41 -0.04 1.67 0.80 1x31A1 ARG 235 HG3 -0.18 0.08 -0.27 -0.04 1.67 1.26 1x31A1 ARG 235 HD2 0.11 -0.00 -0.14 -0.04 3.22 3.14 1x31A1 ARG 235 HD3 -0.76 -0.01 -0.20 -0.04 3.22 2.21 1x31A1 ILE 236 H 0.21 0.54 0.35 -0.55 8.25 8.80 1x31A1 ILE 236 HA 0.18 0.21 0.99 -0.75 4.18 4.80 1x31A1 ILE 236 HB -0.56 -0.02 0.16 -0.04 1.89 1.44 1x31A1 ILE 236 HG12 0.17 0.08 -0.12 -0.04 1.49 1.58 1x31A1 ILE 236 HG13 -0.01 0.04 -0.24 -0.04 1.21 0.96 1x31A1 ILE 236 HG23 -0.25 0.00 -0.15 -0.04 0.93 0.49 1x31A1 ILE 236 HD13 0.14 -0.04 -0.23 -0.04 0.88 0.72 1x31A1 TRP 237 H 0.34 0.62 0.38 -0.55 7.97 8.77 1x31A1 TRP 237 HA -0.01 0.21 0.91 -0.75 4.62 4.97 1x31A1 TRP 237 HB2 -0.08 -0.11 0.07 -0.04 3.23 3.07 1x31A1 TRP 237 HB3 -0.07 0.03 -0.13 -0.04 3.23 3.01 1x31A1 TRP 237 HD1 0.03 0.11 -0.12 -0.04 7.22 7.20 1x31A1 TRP 237 HE1 0.05 0.00 -0.12 -0.04 10.20 10.09 1x31A1 TRP 237 HE3 -0.01 0.02 -0.21 -0.04 7.59 7.35 1x31A1 TRP 237 HZ2 0.04 0.02 -0.12 -0.04 7.44 7.33 1x31A1 TRP 237 HZ3 0.02 0.03 -0.16 -0.04 7.13 6.98 1x31A1 TRP 237 HH2 0.03 0.03 -0.11 -0.04 7.19 7.10 1x31A1 HIS 238 H 0.07 0.72 0.39 -0.55 8.41 9.04 1x31A1 HIS 238 HA -0.37 0.22 0.90 -0.75 4.63 4.62 1x31A1 HIS 238 HB2 -0.43 -0.06 0.31 -0.04 3.26 3.04 1x31A1 HIS 238 HB3 -0.31 0.00 0.04 -0.04 3.20 2.90 1x31A1 HIS 238 HD2 0.14 -0.01 -0.06 -0.04 6.97 6.99 1x31A1 HIS 238 HE1 -0.69 0.00 -0.06 -0.04 7.75 6.95 1x31A1 ILE 239 H -0.29 0.80 0.25 -0.55 8.25 8.46 1x31A1 ILE 239 HA -0.02 0.35 1.03 -0.75 4.18 4.79 1x31A1 ILE 239 HB -0.10 -0.07 0.03 -0.04 1.89 1.71 1x31A1 ILE 239 HG12 0.17 0.05 -0.29 -0.04 1.49 1.38 1x31A1 ILE 239 HG13 0.09 -0.08 -0.47 -0.04 1.21 0.71 1x31A1 ILE 239 HG23 -0.02 -0.00 -0.39 -0.04 0.93 0.47 1x31A1 ILE 239 HD13 -0.12 -0.02 -0.23 -0.04 0.88 0.48 1x31A1 ARG 240 H -0.15 0.60 0.36 -0.55 8.46 8.71 1x31A1 ARG 240 HA -0.01 0.27 0.93 -0.75 4.34 4.78 1x31A1 ARG 240 HB2 -0.10 -0.05 0.07 -0.04 1.90 1.78 1x31A1 ARG 240 HB3 -0.79 -0.07 0.27 -0.04 1.80 1.17 1x31A1 ARG 240 HG2 -0.09 -0.09 -0.00 -0.04 1.67 1.44 1x31A1 ARG 240 HG3 -0.04 0.04 -0.18 -0.04 1.67 1.45 1x31A1 ARG 240 HD2 0.07 0.08 -0.01 -0.04 3.22 3.31 1x31A1 ARG 240 HD3 0.11 0.15 -0.04 -0.04 3.22 3.40 1x31A1 ALA 241 H -0.01 0.65 0.23 -0.55 8.40 8.73 1x31A1 ALA 241 HA 0.02 0.21 0.94 -0.75 4.34 4.76 1x31A1 ALA 241 HB3 -0.00 -0.01 -0.14 -0.04 1.41 1.21 1x31A1 LYS 242 H 0.06 0.40 0.33 -0.55 8.42 8.65 1x31A1 LYS 242 HA 0.06 0.03 0.54 -0.75 4.32 4.19 1x31A1 LYS 242 HB2 0.08 0.11 0.42 -0.04 1.87 2.43 1x31A1 LYS 242 HB3 0.08 -0.02 0.12 -0.04 1.79 1.93 1x31A1 LYS 242 HG2 0.09 -0.04 0.10 -0.04 1.46 1.56 1x31A1 LYS 242 HG3 0.10 0.04 0.15 -0.04 1.46 1.70 1x31A1 LYS 242 HD2 0.12 -0.06 0.06 -0.04 1.69 1.77 1x31A1 LYS 242 HD3 0.13 -0.07 0.16 -0.04 1.68 1.86 1x31A1 LYS 242 HE2 0.11 0.18 0.15 -0.04 2.99 3.39 1x31A1 LYS 242 HE3 0.10 -0.03 0.17 -0.04 2.99 3.20 1x31A1 GLN 243 H 0.05 0.52 0.20 -0.55 8.47 8.70 1x31A1 GLN 243 HA 0.10 0.36 0.95 -0.75 4.36 5.01 1x31A1 GLN 243 HB2 0.04 0.00 0.06 -0.04 2.15 2.22 1x31A1 GLN 243 HB3 0.14 -0.11 -0.04 -0.04 2.02 1.97 1x31A1 GLN 243 HG2 0.09 -0.05 -0.38 -0.04 2.40 2.02 1x31A1 GLN 243 HG3 0.09 0.18 -0.06 -0.04 2.39 2.56 1x31A1 GLN 243 HE21 0.07 -0.14 0.03 -0.04 6.97 6.88 1x31A1 GLN 243 HE22 0.08 0.04 -0.16 -0.04 7.69 7.60 1x31A1 VAL 244 H 0.12 0.57 0.31 -0.55 8.24 8.69 1x31A1 VAL 244 HA 0.02 0.22 1.11 -0.75 4.13 4.73 1x31A1 VAL 244 HB 0.02 0.01 0.11 -0.04 2.12 2.23 1x31A1 VAL 244 HG13 -0.02 -0.04 -0.22 -0.04 0.97 0.66 1x31A1 VAL 244 HG23 0.00 0.02 -0.20 -0.04 0.95 0.72 1x31A1 VAL 245 H -0.00 0.83 0.38 -0.55 8.24 8.89 1x31A1 VAL 245 HA 0.08 0.18 1.00 -0.75 4.13 4.63 1x31A1 VAL 245 HB -0.04 -0.05 0.10 -0.04 2.12 2.09 1x31A1 VAL 245 HG13 -0.01 -0.03 -0.31 -0.04 0.97 0.58 1x31A1 VAL 245 HG23 -0.09 0.02 -0.30 -0.04 0.95 0.54 1x31A1 LEU 246 H 0.01 0.82 0.36 -0.55 8.37 9.02 1x31A1 LEU 246 HA -0.05 0.11 1.00 -0.75 4.35 4.65 1x31A1 LEU 246 HB2 -0.03 0.03 0.24 -0.04 1.64 1.85 1x31A1 LEU 246 HB3 -0.05 -0.09 0.10 -0.04 1.64 1.55 1x31A1 LEU 246 HG -0.00 0.09 -0.10 -0.04 1.64 1.58 1x31A1 LEU 246 HD13 0.01 -0.00 -0.11 -0.04 0.93 0.79 1x31A1 LEU 246 HD23 -0.06 0.02 -0.10 -0.04 0.89 0.71 1x31A1 ALA 247 H -0.06 0.67 0.25 -0.55 8.40 8.71 1x31A1 ALA 247 HA -0.05 0.25 0.81 -0.75 4.34 4.60 1x31A1 ALA 247 HB3 -0.04 -0.01 -0.06 -0.04 1.41 1.26 1x31A1 THR 248 H -0.08 0.22 0.02 -0.55 8.28 7.89 1x31A1 THR 248 HA -0.09 0.08 0.57 -0.75 4.39 4.20 1x31A1 THR 248 HB -0.20 -0.00 0.21 -0.04 4.32 4.28 1x31A1 THR 248 HG23 -0.16 -0.02 0.05 -0.04 1.22 1.04 1x31A1 ALA 249 H -0.07 -0.01 -0.30 -0.55 8.40 7.47 1x31A1 ALA 249 HA -0.06 -0.18 0.27 -0.75 4.34 3.62 1x31A1 ALA 249 HB3 -0.04 0.04 0.08 -0.04 1.41 1.45 1x31A1 ALA 250 H -0.02 0.18 0.16 -0.55 8.40 8.17 1x31A1 ALA 250 HA -0.03 0.19 0.77 -0.75 4.34 4.51 1x31A1 ALA 250 HB3 0.08 0.02 -0.35 -0.04 1.41 1.12 1x31A1 HIS 251 H 0.14 0.70 0.22 -0.55 8.41 8.93 1x31A1 HIS 251 HA 0.16 0.04 0.85 -0.75 4.63 4.93 1x31A1 HIS 251 HB2 0.18 0.12 0.19 -0.04 3.26 3.71 1x31A1 HIS 251 HB3 0.14 0.10 0.10 -0.04 3.20 3.50 1x31A1 HIS 251 HD2 0.22 0.11 0.07 -0.04 6.97 7.33 1x31A1 HIS 251 HE1 0.14 -0.04 -0.03 -0.04 7.75 7.78 1x31A1 GLU 252 H 0.20 0.03 0.21 -0.55 8.60 8.49 1x31A1 GLU 252 HA -0.39 0.19 0.74 -0.75 4.29 4.08 1x31A1 GLU 252 HB2 0.07 -0.06 0.18 -0.04 2.09 2.23 1x31A1 GLU 252 HB3 -0.03 -0.05 0.13 -0.04 1.99 1.99 1x31A1 GLU 252 HG2 -0.20 0.16 0.11 -0.04 2.34 2.36 1x31A1 GLU 252 HG3 -0.71 0.15 0.30 -0.04 2.34 2.04 1x31A1 ARG 253 H -0.29 0.46 0.30 -0.55 8.46 8.38 1x31A1 ARG 253 HA 0.10 0.20 0.82 -0.75 4.34 4.71 1x31A1 ARG 253 HB2 0.08 -0.07 -0.31 -0.04 1.90 1.56 1x31A1 ARG 253 HB3 -0.02 -0.08 -0.36 -0.04 1.80 1.30 1x31A1 ARG 253 HG2 0.18 0.28 -0.11 -0.04 1.67 1.97 1x31A1 ARG 253 HG3 0.21 -0.05 -0.01 -0.04 1.67 1.78 1x31A1 ARG 253 HD2 0.48 -0.06 -0.14 -0.04 3.22 3.47 1x31A1 ARG 253 HD3 0.29 -0.09 -0.19 -0.04 3.22 3.19 1x31A1 PRO 254 HA 0.11 0.03 0.61 -0.51 4.44 4.69 1x31A1 PRO 254 HB2 0.25 0.13 0.09 -0.04 2.28 2.71 1x31A1 PRO 254 HB3 0.46 -0.04 0.06 -0.04 2.02 2.45 1x31A1 PRO 254 HG2 0.18 0.07 -0.07 -0.04 2.03 2.16 1x31A1 PRO 254 HG3 0.21 0.02 0.05 -0.04 2.03 2.27 1x31A1 PRO 254 HD2 0.18 0.14 0.28 -0.04 3.68 4.23 1x31A1 PRO 254 HD3 0.21 0.08 0.18 -0.04 3.65 4.08 1x31A1 ILE 255 H 0.22 0.20 0.14 -0.55 8.25 8.25 1x31A1 ILE 255 HA 0.15 0.27 0.91 -0.75 4.18 4.76 1x31A1 ILE 255 HB 0.40 -0.04 -0.01 -0.04 1.89 2.20 1x31A1 ILE 255 HG12 0.03 0.15 -0.09 -0.04 1.49 1.53 1x31A1 ILE 255 HG13 0.08 -0.20 -0.41 -0.04 1.21 0.64 1x31A1 ILE 255 HG23 0.18 0.05 -0.18 -0.04 0.93 0.95 1x31A1 ILE 255 HD13 -0.00 0.01 -0.20 -0.04 0.88 0.65 1x31A1 VAL 256 H 0.21 0.26 0.03 -0.55 8.24 8.19 1x31A1 VAL 256 HA 0.07 0.17 0.74 -0.75 4.13 4.35 1x31A1 VAL 256 HB 0.23 0.14 0.18 -0.04 2.12 2.62 1x31A1 VAL 256 HG13 0.22 -0.01 -0.21 -0.04 0.97 0.93 1x31A1 VAL 256 HG23 0.18 0.03 -0.03 -0.04 0.95 1.08 1x31A1 PHE 257 H -0.31 0.31 0.19 -0.55 8.34 7.98 1x31A1 PHE 257 HA -0.14 0.22 0.61 -0.75 4.62 4.55 1x31A1 PHE 257 HB2 -0.05 0.06 0.02 -0.04 3.15 3.14 1x31A1 PHE 257 HB3 0.02 0.00 -0.20 -0.04 3.06 2.84 1x31A1 PHE 257 HD2 0.00 0.04 -0.48 -0.04 7.28 6.80 1x31A1 PHE 257 HE2 0.04 -0.02 -0.18 -0.04 7.38 7.17 1x31A1 PHE 257 HZ 0.04 -0.03 -0.08 -0.04 7.32 7.21 1x31A1 GLU 258 H -0.22 0.31 0.04 -0.55 8.60 8.19 1x31A1 GLU 258 HA -0.34 -0.05 0.24 -0.75 4.29 3.38 1x31A1 GLU 258 HB2 0.03 0.05 0.18 -0.04 2.09 2.31 1x31A1 GLU 258 HB3 0.07 0.12 0.21 -0.04 1.99 2.35 1x31A1 GLU 258 HG2 0.11 0.01 -0.06 -0.04 2.34 2.36 1x31A1 GLU 258 HG3 0.21 -0.15 0.01 -0.04 2.34 2.37 1x31A1 ASN 259 H 0.12 0.35 0.27 -0.55 8.53 8.72 1x31A1 ASN 259 HA 0.15 0.00 0.44 -0.75 4.76 4.60 1x31A1 ASN 259 HB2 0.08 0.02 -0.05 -0.04 2.88 2.89 1x31A1 ASN 259 HB3 0.04 0.01 0.23 -0.04 2.79 3.02 1x31A1 ASN 259 HD21 -0.09 0.00 0.02 -0.04 7.03 6.91 1x31A1 ASN 259 HD22 0.02 -0.02 -0.00 -0.04 7.74 7.70 1x31A1 ASN 260 H -0.11 0.24 -0.00 -0.55 8.53 8.11 1x31A1 ASN 260 HA -0.33 0.16 0.58 -0.75 4.76 4.42 1x31A1 ASN 260 HB2 -0.91 -0.02 0.20 -0.04 2.88 2.12 1x31A1 ASN 260 HB3 -2.28 0.04 -0.04 -0.04 2.79 0.46 1x31A1 ASN 260 HD21 -0.04 0.31 0.15 -0.04 7.03 7.41 1x31A1 ASN 260 HD22 -0.28 0.35 0.31 -0.04 7.74 8.08 1x31A1 ASP 261 H -0.03 0.09 -0.47 -0.55 8.40 7.45 1x31A1 ASP 261 HA -0.17 0.21 0.90 -0.75 4.63 4.82 1x31A1 ASP 261 HB2 -0.52 -0.01 0.10 -0.04 2.71 2.24 1x31A1 ASP 261 HB3 -0.57 -0.10 -0.10 -0.04 2.70 1.88 1x31A1 ARG 262 H -0.01 0.09 -0.10 -0.55 8.46 7.89 1x31A1 ARG 262 HA -0.04 0.28 0.44 -0.75 4.34 4.26 1x31A1 ARG 262 HB2 0.03 -0.07 -0.04 -0.04 1.90 1.79 1x31A1 ARG 262 HB3 0.00 0.13 -0.02 -0.04 1.80 1.87 1x31A1 ARG 262 HG2 -0.02 0.03 -0.05 -0.04 1.67 1.60 1x31A1 ARG 262 HG3 0.02 -0.00 -0.00 -0.04 1.67 1.64 1x31A1 ARG 262 HD2 0.03 -0.00 -0.20 -0.04 3.22 3.01 1x31A1 ARG 262 HD3 -0.00 0.06 -0.32 -0.04 3.22 2.91 1x31A1 PRO 263 HA 0.01 -0.03 0.30 -0.51 4.44 4.21 1x31A1 PRO 263 HB2 -0.01 -0.04 0.01 -0.04 2.28 2.20 1x31A1 PRO 263 HB3 -0.01 0.03 -0.19 -0.04 2.02 1.81 1x31A1 PRO 263 HG2 -0.02 0.07 -0.19 -0.04 2.03 1.84 1x31A1 PRO 263 HG3 -0.03 -0.10 -0.56 -0.04 2.03 1.30 1x31A1 PRO 263 HD2 -0.02 0.30 0.21 -0.04 3.68 4.13 1x31A1 PRO 263 HD3 -0.04 0.36 -0.02 -0.04 3.65 3.91 1x31A1 GLY 264 H 0.04 0.19 0.12 -0.55 8.43 8.22 1x31A1 GLY 264 HA2 0.01 0.05 0.39 -0.51 4.01 3.96 1x31A1 GLY 264 HA3 0.02 0.31 0.91 -0.51 4.01 4.74 1x31A1 ILE 265 H 0.08 0.66 -0.04 -0.55 8.25 8.40 1x31A1 ILE 265 HA 0.09 0.07 0.79 -0.75 4.18 4.38 1x31A1 ILE 265 HB 0.15 0.07 0.01 -0.04 1.89 2.09 1x31A1 ILE 265 HG12 0.14 -0.04 -0.08 -0.04 1.49 1.47 1x31A1 ILE 265 HG13 0.09 0.07 -0.15 -0.04 1.21 1.19 1x31A1 ILE 265 HG23 0.24 -0.02 -0.09 -0.04 0.93 1.02 1x31A1 ILE 265 HD13 0.14 -0.07 -0.08 -0.04 0.88 0.82 1x31A1 MET 266 H 0.00 0.68 0.40 -0.55 8.47 9.00 1x31A1 MET 266 HA -0.36 0.16 0.93 -0.75 4.52 4.49 1x31A1 MET 266 HB2 -0.04 -0.09 -0.15 -0.04 2.15 1.82 1x31A1 MET 266 HB3 -0.09 -0.01 -0.01 -0.04 2.03 1.88 1x31A1 MET 266 HG2 0.03 0.30 -0.19 -0.04 2.63 2.73 1x31A1 MET 266 HG3 0.02 -0.05 -0.86 -0.04 2.56 1.64 1x31A1 MET 266 HE3 0.08 -0.02 -0.27 -0.04 2.10 1.84 1x31A1 LEU 267 H -0.68 0.57 0.35 -0.55 8.37 8.06 1x31A1 LEU 267 HA -0.23 0.25 0.64 -0.75 4.35 4.25 1x31A1 LEU 267 HB2 -0.22 -0.11 0.27 -0.04 1.64 1.53 1x31A1 LEU 267 HB3 -0.15 -0.11 0.13 -0.04 1.64 1.48 1x31A1 LEU 267 HG -1.03 0.12 0.09 -0.04 1.64 0.78 1x31A1 LEU 267 HD13 -0.03 -0.04 -0.00 -0.04 0.93 0.81 1x31A1 LEU 267 HD23 -0.08 0.02 -0.17 -0.04 0.89 0.62 1x31A1 ALA 268 H -0.09 0.84 0.33 -0.55 8.40 8.94 1x31A1 ALA 268 HA -0.04 0.11 0.36 -0.75 4.34 4.02 1x31A1 ALA 268 HB3 -0.04 0.02 -0.17 -0.04 1.41 1.17 1x31A1 GLY 269 H -0.01 0.13 -0.11 -0.55 8.43 7.90 1x31A1 GLY 269 HA2 0.04 0.14 0.44 -0.51 4.01 4.13 1x31A1 GLY 269 HA3 0.08 0.03 0.29 -0.51 4.01 3.89 1x31A1 SER 270 H -0.04 0.24 -0.40 -0.55 8.46 7.72 1x31A1 SER 270 HA -0.09 0.04 0.51 -0.75 4.49 4.20 1x31A1 SER 270 HB2 -0.04 0.36 0.11 -0.04 3.95 4.34 1x31A1 SER 270 HB3 0.01 0.02 -0.19 -0.04 3.93 3.74 1x31A1 VAL 271 H 0.02 0.34 -0.15 -0.55 8.24 7.89 1x31A1 VAL 271 HA 0.19 0.08 0.37 -0.75 4.13 4.02 1x31A1 VAL 271 HB 0.02 0.09 0.10 -0.04 2.12 2.29 1x31A1 VAL 271 HG13 0.04 -0.00 -0.12 -0.04 0.97 0.85 1x31A1 VAL 271 HG23 0.02 0.03 -0.12 -0.04 0.95 0.85 1x31A1 ARG 272 H 0.02 0.32 -0.27 -0.55 8.46 7.98 1x31A1 ARG 272 HA 0.03 0.08 0.42 -0.75 4.34 4.12 1x31A1 ARG 272 HB2 0.01 -0.03 0.12 -0.04 1.90 1.96 1x31A1 ARG 272 HB3 0.01 0.08 0.12 -0.04 1.80 1.96 1x31A1 ARG 272 HG2 0.00 0.22 0.04 -0.04 1.67 1.89 1x31A1 ARG 272 HG3 0.01 -0.04 0.03 -0.04 1.67 1.62 1x31A1 ARG 272 HD2 0.01 -0.09 -0.01 -0.04 3.22 3.09 1x31A1 ARG 272 HD3 -0.00 0.01 -0.06 -0.04 3.22 3.13 1x31A1 SER 273 H -0.03 0.29 -0.21 -0.55 8.46 7.97 1x31A1 SER 273 HA -0.06 0.07 0.54 -0.75 4.49 4.28 1x31A1 SER 273 HB2 -0.08 -0.04 0.17 -0.04 3.95 3.96 1x31A1 SER 273 HB3 -0.21 0.04 0.22 -0.04 3.93 3.94 1x31A1 TYR 274 H -0.04 0.56 -0.12 -0.55 8.29 8.14 1x31A1 TYR 274 HA 0.44 -0.05 0.39 -0.75 4.56 4.58 1x31A1 TYR 274 HB2 0.07 0.10 0.10 -0.04 3.06 3.29 1x31A1 TYR 274 HB3 0.10 0.04 -0.08 -0.04 2.98 3.00 1x31A1 TYR 274 HD2 0.04 0.01 -0.10 -0.04 7.15 7.06 1x31A1 TYR 274 HE2 -0.18 -0.09 -0.20 -0.04 6.85 6.34 1x31A1 LEU 275 H 0.14 0.30 -0.35 -0.55 8.37 7.91 1x31A1 LEU 275 HA 0.11 0.14 0.38 -0.75 4.35 4.24 1x31A1 LEU 275 HB2 0.07 0.02 0.12 -0.04 1.64 1.80 1x31A1 LEU 275 HB3 0.05 0.04 0.19 -0.04 1.64 1.88 1x31A1 LEU 275 HG 0.04 0.02 -0.29 -0.04 1.64 1.36 1x31A1 LEU 275 HD13 0.05 -0.01 -0.13 -0.04 0.93 0.79 1x31A1 LEU 275 HD23 0.03 -0.01 -0.14 -0.04 0.89 0.73 1x31A1 ASN 276 H 0.02 0.65 0.09 -0.55 8.53 8.74 1x31A1 ASN 276 HA 0.00 0.12 0.57 -0.75 4.76 4.70 1x31A1 ASN 276 HB2 -0.03 0.11 -0.04 -0.04 2.88 2.88 1x31A1 ASN 276 HB3 -0.03 0.08 -0.19 -0.04 2.79 2.62 1x31A1 ASN 276 HD21 -0.00 -0.18 -0.08 -0.04 7.03 6.73 1x31A1 ASN 276 HD22 -0.01 0.54 0.05 -0.04 7.74 8.28 1x31A1 ARG 277 H -0.08 0.66 0.17 -0.55 8.46 8.65 1x31A1 ARG 277 HA -0.21 0.18 0.86 -0.75 4.34 4.42 1x31A1 ARG 277 HB2 -0.25 -0.01 0.02 -0.04 1.90 1.62 1x31A1 ARG 277 HB3 -0.49 0.06 0.09 -0.04 1.80 1.43 1x31A1 ARG 277 HG2 -1.25 0.02 -0.13 -0.04 1.67 0.27 1x31A1 ARG 277 HG3 -0.39 -0.00 0.10 -0.04 1.67 1.34 1x31A1 ARG 277 HD2 -0.23 -0.09 -0.07 -0.04 3.22 2.79 1x31A1 ARG 277 HD3 -0.39 -0.05 -0.05 -0.04 3.22 2.69 1x31A1 PHE 278 H 0.08 0.29 -0.09 -0.55 8.34 8.07 1x31A1 PHE 278 HA 0.08 0.18 0.83 -0.75 4.62 4.96 1x31A1 PHE 278 HB2 0.22 0.07 0.11 -0.04 3.15 3.52 1x31A1 PHE 278 HB3 0.16 -0.04 0.05 -0.04 3.06 3.19 1x31A1 PHE 278 HD2 0.05 0.02 -0.14 -0.04 7.28 7.16 1x31A1 PHE 278 HE2 -0.05 0.16 -0.01 -0.04 7.38 7.44 1x31A1 PHE 278 HZ 0.02 0.01 -0.01 -0.04 7.32 7.31 1x31A1 GLY 279 H 0.11 0.19 -0.25 -0.55 8.43 7.94 1x31A1 GLY 279 HA2 0.08 0.20 0.34 -0.51 4.01 4.12 1x31A1 GLY 279 HA3 0.10 -0.01 0.39 -0.51 4.01 3.98 1x31A1 VAL 280 H 0.20 0.70 -0.09 -0.55 8.24 8.51 1x31A1 VAL 280 HA 0.09 0.23 1.07 -0.75 4.13 4.77 1x31A1 VAL 280 HB 0.19 -0.14 -0.14 -0.04 2.12 1.99 1x31A1 VAL 280 HG13 -0.02 -0.02 -0.54 -0.04 0.97 0.35 1x31A1 VAL 280 HG23 0.11 0.05 -0.28 -0.04 0.95 0.79 1x31A1 ARG 281 H 0.04 0.81 0.24 -0.55 8.46 9.00 1x31A1 ARG 281 HA 0.05 0.06 0.76 -0.75 4.34 4.46 1x31A1 ARG 281 HB2 0.04 -0.01 0.01 -0.04 1.90 1.90 1x31A1 ARG 281 HB3 0.02 0.02 0.10 -0.04 1.80 1.90 1x31A1 ARG 281 HG2 0.02 -0.06 -0.01 -0.04 1.67 1.58 1x31A1 ARG 281 HG3 0.03 -0.06 0.03 -0.04 1.67 1.62 1x31A1 ARG 281 HD2 0.02 -0.06 0.01 -0.04 3.22 3.14 1x31A1 ARG 281 HD3 0.02 0.13 0.03 -0.04 3.22 3.36 1x31A1 ALA 282 H 0.04 0.15 0.05 -0.55 8.40 8.10 1x31A1 ALA 282 HA -0.04 0.05 0.25 -0.75 4.34 3.85 1x31A1 ALA 282 HB3 0.02 -0.01 -0.00 -0.04 1.41 1.37 1x31A1 GLY 283 H 0.01 0.18 -0.42 -0.55 8.43 7.66 1x31A1 GLY 283 HA2 -0.00 0.26 0.07 -0.51 4.01 3.82 1x31A1 GLY 283 HA3 0.00 -0.02 0.12 -0.51 4.01 3.61 1x31A1 SER 284 H 0.01 0.22 -0.01 -0.55 8.46 8.13 1x31A1 SER 284 HA 0.01 0.25 0.78 -0.75 4.49 4.78 1x31A1 SER 284 HB2 0.01 0.01 0.01 -0.04 3.95 3.94 1x31A1 SER 284 HB3 0.01 0.01 0.07 -0.04 3.93 3.98 1x31A1 LYS 285 H 0.01 0.04 -0.14 -0.55 8.42 7.77 1x31A1 LYS 285 HA 0.02 0.28 0.77 -0.75 4.32 4.63 1x31A1 LYS 285 HB2 0.02 -0.08 0.12 -0.04 1.87 1.89 1x31A1 LYS 285 HB3 0.03 0.08 0.11 -0.04 1.79 1.97 1x31A1 LYS 285 HG2 0.02 0.15 -0.03 -0.04 1.46 1.56 1x31A1 LYS 285 HG3 0.02 -0.01 -0.23 -0.04 1.46 1.20 1x31A1 LYS 285 HD2 0.02 -0.04 -0.15 -0.04 1.69 1.49 1x31A1 LYS 285 HD3 0.04 0.09 -0.08 -0.04 1.68 1.69 1x31A1 LYS 285 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.89 1x31A1 LYS 285 HE3 0.02 0.04 -0.03 -0.04 2.99 2.99 1x31A1 ILE 286 H 0.01 0.35 -0.14 -0.55 8.25 7.92 1x31A1 ILE 286 HA 0.00 0.19 0.78 -0.75 4.18 4.40 1x31A1 ILE 286 HB -0.00 0.09 0.05 -0.04 1.89 1.99 1x31A1 ILE 286 HG12 0.01 -0.02 -0.25 -0.04 1.49 1.19 1x31A1 ILE 286 HG13 0.01 -0.04 -0.40 -0.04 1.21 0.74 1x31A1 ILE 286 HG23 -0.01 -0.03 -0.27 -0.04 0.93 0.58 1x31A1 ILE 286 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 1x31A1 ALA 287 H -0.01 0.76 0.42 -0.55 8.40 9.03 1x31A1 ALA 287 HA -0.06 0.03 0.92 -0.75 4.34 4.48 1x31A1 ALA 287 HB3 -0.05 0.02 0.02 -0.04 1.41 1.36 1x31A1 VAL 288 H -0.10 0.66 0.36 -0.55 8.24 8.61 1x31A1 VAL 288 HA -0.07 0.22 1.11 -0.75 4.13 4.63 1x31A1 VAL 288 HB -0.12 -0.03 0.15 -0.04 2.12 2.08 1x31A1 VAL 288 HG13 -0.15 -0.02 -0.15 -0.04 0.97 0.61 1x31A1 VAL 288 HG23 -0.07 0.01 -0.22 -0.04 0.95 0.62 1x31A1 ALA 289 H -0.07 0.72 0.31 -0.55 8.40 8.82 1x31A1 ALA 289 HA -0.11 0.27 1.04 -0.75 4.34 4.79 1x31A1 ALA 289 HB3 -0.11 -0.01 0.04 -0.04 1.41 1.29 1x31A1 THR 290 H -0.08 0.83 0.44 -0.55 8.28 8.92 1x31A1 THR 290 HA -0.06 0.25 1.13 -0.75 4.39 4.96 1x31A1 THR 290 HB -0.13 0.00 -0.18 -0.04 4.32 3.97 1x31A1 THR 290 HG23 -0.07 0.01 -0.13 -0.04 1.22 1.00 1x31A1 THR 291 H -0.04 0.25 0.40 -0.55 8.28 8.33 1x31A1 THR 291 HA -0.04 0.11 1.03 -0.75 4.39 4.73 1x31A1 THR 291 HB -0.09 0.17 0.26 -0.04 4.32 4.62 1x31A1 THR 291 HG23 -0.11 0.03 0.02 -0.04 1.22 1.12 1x31A1 ASN 292 H 0.01 0.07 0.22 -0.55 8.53 8.29 1x31A1 ASN 292 HA 0.07 0.36 0.82 -0.75 4.76 5.25 1x31A1 ASN 292 HB2 0.11 -0.07 0.18 -0.04 2.88 3.05 1x31A1 ASN 292 HB3 0.07 0.19 -0.14 -0.04 2.79 2.87 1x31A1 ASN 292 HD21 -0.01 -0.05 -0.05 -0.04 7.03 6.88 1x31A1 ASN 292 HD22 0.00 0.09 -0.15 -0.04 7.74 7.65 1x31A1 ASP 293 H 0.10 0.26 0.15 -0.55 8.40 8.37 1x31A1 ASP 293 HA 0.36 0.13 0.46 -0.75 4.63 4.83 1x31A1 ASP 293 HB2 0.08 0.06 0.07 -0.04 2.71 2.87 1x31A1 ASP 293 HB3 0.13 0.03 0.08 -0.04 2.70 2.90 1x31A1 SER 294 H 0.14 0.08 -0.23 -0.55 8.46 7.91 1x31A1 SER 294 HA 0.06 0.10 0.29 -0.75 4.49 4.19 1x31A1 SER 294 HB2 0.21 0.04 0.06 -0.04 3.95 4.22 1x31A1 SER 294 HB3 0.32 0.00 0.07 -0.04 3.93 4.28 1x31A1 VAL 295 H -0.06 0.14 -0.36 -0.55 8.24 7.41 1x31A1 VAL 295 HA -0.05 0.13 0.52 -0.75 4.13 3.97 1x31A1 VAL 295 HB -0.19 0.05 0.00 -0.04 2.12 1.94 1x31A1 VAL 295 HG13 -0.08 -0.01 -0.08 -0.04 0.97 0.77 1x31A1 VAL 295 HG23 -0.55 0.03 -0.19 -0.04 0.95 0.20 1x31A1 TYR 296 H -0.04 0.38 -0.20 -0.55 8.29 7.87 1x31A1 TYR 296 HA -0.00 0.05 0.38 -0.75 4.56 4.23 1x31A1 TYR 296 HB2 -0.00 0.10 0.03 -0.04 3.06 3.14 1x31A1 TYR 296 HB3 -0.01 0.06 -0.05 -0.04 2.98 2.93 1x31A1 TYR 296 HD2 -0.01 0.05 0.00 -0.04 7.15 7.16 1x31A1 TYR 296 HE2 -0.01 0.05 -0.10 -0.04 6.85 6.75 1x31A1 PRO 297 HA 0.04 0.11 0.51 -0.51 4.44 4.59 1x31A1 PRO 297 HB2 0.01 0.04 0.04 -0.04 2.28 2.32 1x31A1 PRO 297 HB3 0.01 0.07 0.07 -0.04 2.02 2.13 1x31A1 PRO 297 HG2 0.02 0.02 0.04 -0.04 2.03 2.06 1x31A1 PRO 297 HG3 0.04 0.03 -0.01 -0.04 2.03 2.05 1x31A1 PRO 297 HD2 0.04 0.38 -0.12 -0.04 3.68 3.94 1x31A1 PRO 297 HD3 0.12 0.08 0.01 -0.04 3.65 3.82 1x31A1 LEU 298 H -0.01 0.19 -0.29 -0.55 8.37 7.72 1x31A1 LEU 298 HA 0.00 0.08 0.34 -0.75 4.35 4.02 1x31A1 LEU 298 HB2 -0.01 -0.04 0.06 -0.04 1.64 1.61 1x31A1 LEU 298 HB3 -0.04 0.18 0.12 -0.04 1.64 1.86 1x31A1 LEU 298 HG -0.02 0.05 -0.44 -0.04 1.64 1.19 1x31A1 LEU 298 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 1x31A1 LEU 298 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.78 1x31A1 VAL 299 H -0.04 0.38 -0.14 -0.55 8.24 7.90 1x31A1 VAL 299 HA -0.01 0.05 0.25 -0.75 4.13 3.67 1x31A1 VAL 299 HB 0.06 0.05 0.08 -0.04 2.12 2.27 1x31A1 VAL 299 HG13 0.05 0.00 -0.22 -0.04 0.97 0.76 1x31A1 VAL 299 HG23 -0.12 0.03 -0.10 -0.04 0.95 0.72 1x31A1 SER 300 H 0.04 0.44 -0.27 -0.55 8.46 8.13 1x31A1 SER 300 HA 0.03 0.03 0.38 -0.75 4.49 4.18 1x31A1 SER 300 HB2 0.04 -0.04 0.08 -0.04 3.95 4.00 1x31A1 SER 300 HB3 0.03 0.12 0.17 -0.04 3.93 4.21 1x31A1 GLU 301 H 0.01 0.51 -0.15 -0.55 8.60 8.43 1x31A1 GLU 301 HA 0.01 0.01 0.43 -0.75 4.29 3.98 1x31A1 GLU 301 HB2 0.01 0.05 0.13 -0.04 2.09 2.23 1x31A1 GLU 301 HB3 0.01 0.00 0.00 -0.04 1.99 1.97 1x31A1 GLU 301 HG2 0.00 -0.03 -0.02 -0.04 2.34 2.25 1x31A1 GLU 301 HG3 0.01 -0.02 0.01 -0.04 2.34 2.29 1x31A1 LEU 302 H 0.01 0.45 -0.38 -0.55 8.37 7.91 1x31A1 LEU 302 HA 0.02 0.08 0.52 -0.75 4.35 4.21 1x31A1 LEU 302 HB2 0.01 0.10 -0.02 -0.04 1.64 1.69 1x31A1 LEU 302 HB3 0.01 0.08 -0.08 -0.04 1.64 1.61 1x31A1 LEU 302 HG 0.01 0.05 -0.11 -0.04 1.64 1.55 1x31A1 LEU 302 HD13 -0.00 -0.03 -0.19 -0.04 0.93 0.67 1x31A1 LEU 302 HD23 0.02 0.01 -0.07 -0.04 0.89 0.81 1x31A1 ALA 303 H 0.01 0.41 -0.32 -0.55 8.40 7.95 1x31A1 ALA 303 HA 0.01 -0.03 0.39 -0.75 4.34 3.95 1x31A1 ALA 303 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 1x31A1 ALA 304 H 0.01 0.22 -0.16 -0.55 8.40 7.92 1x31A1 ALA 304 HA 0.01 0.04 0.38 -0.75 4.34 4.02 1x31A1 ALA 304 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 1x31A1 SER 305 H 0.01 0.22 -0.38 -0.55 8.46 7.77 1x31A1 SER 305 HA 0.01 0.16 0.86 -0.75 4.49 4.76 1x31A1 SER 305 HB2 0.02 -0.01 0.18 -0.04 3.95 4.10 1x31A1 SER 305 HB3 0.02 -0.07 0.02 -0.04 3.93 3.86 1x31A1 GLY 306 H 0.01 0.40 -0.30 -0.55 8.43 8.00 1x31A1 GLY 306 HA2 0.01 -0.07 0.29 -0.51 4.01 3.73 1x31A1 GLY 306 HA3 0.01 0.22 0.97 -0.51 4.01 4.71 1x31A1 GLY 307 H 0.01 0.44 0.07 -0.55 8.43 8.40 1x31A1 GLY 307 HA2 0.01 -0.08 0.04 -0.51 4.01 3.47 1x31A1 GLY 307 HA3 0.01 0.07 0.42 -0.51 4.01 4.00 1x31A1 VAL 308 H 0.01 0.16 0.13 -0.55 8.24 7.99 1x31A1 VAL 308 HA -0.00 0.21 0.87 -0.75 4.13 4.46 1x31A1 VAL 308 HB -0.03 0.07 0.07 -0.04 2.12 2.19 1x31A1 VAL 308 HG13 -0.01 -0.03 -0.27 -0.04 0.97 0.62 1x31A1 VAL 308 HG23 -0.01 -0.03 -0.21 -0.04 0.95 0.65 1x31A1 VAL 309 H -0.01 0.59 0.15 -0.55 8.24 8.43 1x31A1 VAL 309 HA 0.03 0.09 0.43 -0.75 4.13 3.93 1x31A1 VAL 309 HB -0.02 -0.11 -0.00 -0.04 2.12 1.95 1x31A1 VAL 309 HG13 0.12 -0.00 -0.12 -0.04 0.97 0.92 1x31A1 VAL 309 HG23 0.04 0.04 -0.13 -0.04 0.95 0.86 1x31A1 ALA 310 H -0.07 0.19 0.13 -0.55 8.40 8.10 1x31A1 ALA 310 HA -0.06 0.15 0.41 -0.75 4.34 4.08 1x31A1 ALA 310 HB3 -0.28 0.05 -0.08 -0.04 1.41 1.06 1x31A1 VAL 311 H -0.07 0.77 0.35 -0.55 8.24 8.73 1x31A1 VAL 311 HA -0.11 0.19 1.02 -0.75 4.13 4.48 1x31A1 VAL 311 HB 0.04 -0.04 0.12 -0.04 2.12 2.20 1x31A1 VAL 311 HG13 -0.12 -0.03 -0.25 -0.04 0.97 0.54 1x31A1 VAL 311 HG23 -0.02 0.01 -0.16 -0.04 0.95 0.73 1x31A1 ILE 312 H -0.12 1.01 0.35 -0.55 8.25 8.94 1x31A1 ILE 312 HA -0.11 0.15 0.73 -0.75 4.18 4.19 1x31A1 ILE 312 HB -0.13 -0.13 0.23 -0.04 1.89 1.82 1x31A1 ILE 312 HG12 -0.20 0.08 -0.14 -0.04 1.49 1.18 1x31A1 ILE 312 HG13 -0.20 -0.03 -0.19 -0.04 1.21 0.75 1x31A1 ILE 312 HG23 -0.11 0.06 -0.45 -0.04 0.93 0.39 1x31A1 ILE 312 HD13 -0.36 0.01 -0.29 -0.04 0.88 0.20 1x31A1 ASP 313 H -0.03 0.75 0.22 -0.55 8.40 8.79 1x31A1 ASP 313 HA -0.01 0.10 0.91 -0.75 4.63 4.86 1x31A1 ASP 313 HB2 0.09 -0.04 -0.10 -0.04 2.71 2.61 1x31A1 ASP 313 HB3 0.03 0.05 0.04 -0.04 2.70 2.79 1x31A1 ALA 314 H -0.03 0.59 0.40 -0.55 8.40 8.82 1x31A1 ALA 314 HA -0.03 0.22 0.35 -0.75 4.34 4.12 1x31A1 ALA 314 HB3 -0.06 -0.02 0.10 -0.04 1.41 1.39 1x31A1 ARG 315 H -0.00 -0.01 -0.26 -0.55 8.46 7.63 1x31A1 ARG 315 HA -0.01 0.08 0.51 -0.75 4.34 4.17 1x31A1 ARG 315 HB2 0.02 -0.02 0.01 -0.04 1.90 1.86 1x31A1 ARG 315 HB3 0.01 -0.02 0.02 -0.04 1.80 1.77 1x31A1 ARG 315 HG2 0.00 0.02 -0.06 -0.04 1.67 1.59 1x31A1 ARG 315 HG3 0.00 -0.02 -0.03 -0.04 1.67 1.58 1x31A1 ARG 315 HD2 0.02 -0.10 -0.08 -0.04 3.22 3.02 1x31A1 ARG 315 HD3 0.03 0.25 -0.14 -0.04 3.22 3.32 1x31A1 GLN 316 H -0.00 0.12 0.20 -0.55 8.47 8.25 1x31A1 GLN 316 HA -0.00 0.11 0.44 -0.75 4.36 4.15 1x31A1 GLN 316 HB2 0.00 -0.06 0.13 -0.04 2.15 2.18 1x31A1 GLN 316 HB3 -0.00 0.02 0.06 -0.04 2.02 2.06 1x31A1 GLN 316 HG2 -0.00 0.00 0.16 -0.04 2.40 2.52 1x31A1 GLN 316 HG3 0.00 -0.03 0.09 -0.04 2.39 2.42 1x31A1 GLN 316 HE21 -0.01 0.35 0.17 -0.04 6.97 7.45 1x31A1 GLN 316 HE22 -0.01 -0.04 0.08 -0.04 7.69 7.68 1x31A1 ASN 317 H -0.00 0.02 -0.12 -0.55 8.53 7.89 1x31A1 ASN 317 HA -0.01 0.26 0.93 -0.75 4.76 5.19 1x31A1 ASN 317 HB2 -0.01 -0.06 -0.06 -0.04 2.88 2.72 1x31A1 ASN 317 HB3 -0.01 0.06 -0.00 -0.04 2.79 2.79 1x31A1 ASN 317 HD21 -0.00 0.02 -0.09 -0.04 7.03 6.92 1x31A1 ASN 317 HD22 -0.01 0.05 -0.01 -0.04 7.74 7.74 1x31A1 ILE 318 H -0.02 0.18 0.09 -0.55 8.25 7.95 1x31A1 ILE 318 HA -0.04 0.02 0.45 -0.75 4.18 3.86 1x31A1 ILE 318 HB -0.03 0.01 0.11 -0.04 1.89 1.94 1x31A1 ILE 318 HG12 -0.03 0.01 -0.08 -0.04 1.49 1.35 1x31A1 ILE 318 HG13 -0.02 -0.01 0.01 -0.04 1.21 1.15 1x31A1 ILE 318 HG23 -0.08 0.02 -0.23 -0.04 0.93 0.60 1x31A1 ILE 318 HD13 -0.02 0.02 -0.01 -0.04 0.88 0.83 1x31A1 SER 319 H -0.07 0.07 0.16 -0.55 8.46 8.08 1x31A1 SER 319 HA -0.04 0.20 0.53 -0.75 4.49 4.42 1x31A1 SER 319 HB2 -0.03 -0.03 0.19 -0.04 3.95 4.03 1x31A1 SER 319 HB3 -0.02 0.14 0.13 -0.04 3.93 4.14 1x31A1 ALA 320 H -0.05 0.18 0.15 -0.55 8.40 8.14 1x31A1 ALA 320 HA -0.06 0.16 0.37 -0.75 4.34 4.05 1x31A1 ALA 320 HB3 -0.04 0.04 0.08 -0.04 1.41 1.45 1x31A1 ALA 321 H -0.09 0.05 -0.12 -0.55 8.40 7.69 1x31A1 ALA 321 HA -0.10 0.16 0.43 -0.75 4.34 4.07 1x31A1 ALA 321 HB3 -0.05 0.01 0.05 -0.04 1.41 1.39 1x31A1 ALA 322 H -0.37 0.01 -0.27 -0.55 8.40 7.22 1x31A1 ALA 322 HA -1.50 0.07 0.37 -0.75 4.34 2.52 1x31A1 ALA 322 HB3 -0.36 0.02 0.03 -0.04 1.41 1.06 1x31A1 ALA 323 H -0.19 0.39 -0.46 -0.55 8.40 7.59 1x31A1 ALA 323 HA -0.09 0.02 0.35 -0.75 4.34 3.87 1x31A1 ALA 323 HB3 -0.07 0.08 0.04 -0.04 1.41 1.41 1x31A1 GLN 324 H -0.13 0.36 -0.31 -0.55 8.47 7.85 1x31A1 GLN 324 HA -0.04 0.08 0.48 -0.75 4.36 4.13 1x31A1 GLN 324 HB2 -0.05 0.10 0.08 -0.04 2.15 2.24 1x31A1 GLN 324 HB3 -0.02 0.00 0.05 -0.04 2.02 2.01 1x31A1 GLN 324 HG2 -0.07 0.10 0.11 -0.04 2.40 2.50 1x31A1 GLN 324 HG3 -0.04 -0.03 0.03 -0.04 2.39 2.31 1x31A1 GLN 324 HE21 -0.04 -0.00 -0.08 -0.04 6.97 6.80 1x31A1 GLN 324 HE22 -0.06 0.18 0.00 -0.04 7.69 7.78 1x31A1 ALA 325 H -0.12 0.26 -0.32 -0.55 8.40 7.68 1x31A1 ALA 325 HA 0.03 0.08 0.43 -0.75 4.34 4.13 1x31A1 ALA 325 HB3 0.11 0.03 0.03 -0.04 1.41 1.54 1x31A1 VAL 326 H -0.05 0.33 -0.13 -0.55 8.24 7.84 1x31A1 VAL 326 HA -0.00 0.19 0.43 -0.75 4.13 4.00 1x31A1 VAL 326 HB -0.04 0.10 0.15 -0.04 2.12 2.29 1x31A1 VAL 326 HG13 -0.01 0.00 -0.05 -0.04 0.97 0.87 1x31A1 VAL 326 HG23 -0.04 0.04 0.00 -0.04 0.95 0.92 1x31A1 THR 327 H -0.02 0.43 -0.20 -0.55 8.28 7.94 1x31A1 THR 327 HA -0.01 0.06 0.43 -0.75 4.39 4.12 1x31A1 THR 327 HB -0.01 -0.00 -0.04 -0.04 4.32 4.23 1x31A1 THR 327 HG23 -0.02 -0.02 0.04 -0.04 1.22 1.18 1x31A1 ASP 328 H -0.00 0.24 -0.46 -0.55 8.40 7.63 1x31A1 ASP 328 HA 0.00 0.08 0.57 -0.75 4.63 4.52 1x31A1 ASP 328 HB2 0.02 0.01 0.10 -0.04 2.71 2.80 1x31A1 ASP 328 HB3 0.01 -0.03 0.14 -0.04 2.70 2.78 1x31A1 GLY 329 H 0.00 0.32 -0.66 -0.55 8.43 7.55 1x31A1 GLY 329 HA2 0.01 0.03 0.25 -0.51 4.01 3.79 1x31A1 GLY 329 HA3 0.01 0.07 0.55 -0.51 4.01 4.13 1x31A1 VAL 330 H 0.02 0.45 -0.05 -0.55 8.24 8.10 1x31A1 VAL 330 HA 0.02 0.13 0.49 -0.75 4.13 4.02 1x31A1 VAL 330 HB 0.05 -0.07 -0.20 -0.04 2.12 1.86 1x31A1 VAL 330 HG13 0.04 -0.01 -0.28 -0.04 0.97 0.68 1x31A1 VAL 330 HG23 0.04 -0.00 -0.10 -0.04 0.95 0.84 1x31A1 THR 331 H 0.01 0.22 0.11 -0.55 8.28 8.07 1x31A1 THR 331 HA 0.02 0.11 0.60 -0.75 4.39 4.36 1x31A1 THR 331 HB -0.00 0.05 0.30 -0.04 4.32 4.62 1x31A1 THR 331 HG23 0.03 -0.02 -0.10 -0.04 1.22 1.09 1x31A1 VAL 332 H 0.01 0.29 0.16 -0.55 8.24 8.15 1x31A1 VAL 332 HA 0.00 0.18 1.06 -0.75 4.13 4.62 1x31A1 VAL 332 HB 0.02 -0.00 0.06 -0.04 2.12 2.15 1x31A1 VAL 332 HG13 0.07 -0.03 -0.21 -0.04 0.97 0.76 1x31A1 VAL 332 HG23 0.08 0.03 -0.30 -0.04 0.95 0.72 1x31A1 LEU 333 H -0.04 0.78 0.31 -0.55 8.37 8.87 1x31A1 LEU 333 HA -0.00 0.14 0.91 -0.75 4.35 4.64 1x31A1 LEU 333 HB2 -0.09 -0.04 0.12 -0.04 1.64 1.59 1x31A1 LEU 333 HB3 -0.02 0.06 -0.07 -0.04 1.64 1.57 1x31A1 LEU 333 HG 0.03 0.03 -0.08 -0.04 1.64 1.58 1x31A1 LEU 333 HD13 -0.07 -0.02 -0.40 -0.04 0.93 0.41 1x31A1 LEU 333 HD23 -0.01 -0.00 -0.14 -0.04 0.89 0.70 1x31A1 THR 334 H 0.00 0.13 0.09 -0.55 8.28 7.96 1x31A1 THR 334 HA -0.00 0.20 0.73 -0.75 4.39 4.56 1x31A1 THR 334 HB -0.00 0.21 -0.05 -0.04 4.32 4.44 1x31A1 THR 334 HG23 0.00 -0.05 -0.20 -0.04 1.22 0.93 1x31A1 GLY 335 H -0.01 0.70 -0.09 -0.55 8.43 8.48 1x31A1 GLY 335 HA2 -0.01 0.17 0.02 -0.51 4.01 3.68 1x31A1 GLY 335 HA3 -0.00 -0.09 0.30 -0.51 4.01 3.71 1x31A1 SER 336 H -0.02 0.46 -0.48 -0.55 8.46 7.87 1x31A1 SER 336 HA -0.02 0.14 1.03 -0.75 4.49 4.88 1x31A1 SER 336 HB2 -0.04 -0.05 -0.30 -0.04 3.95 3.51 1x31A1 SER 336 HB3 -0.02 -0.02 -0.26 -0.04 3.93 3.59 1x31A1 VAL 337 H -0.04 0.76 0.26 -0.55 8.24 8.68 1x31A1 VAL 337 HA -0.11 0.11 0.72 -0.75 4.13 4.11 1x31A1 VAL 337 HB -0.11 0.04 -0.03 -0.04 2.12 1.98 1x31A1 VAL 337 HG13 -0.05 -0.01 -0.27 -0.04 0.97 0.60 1x31A1 VAL 337 HG23 -0.03 0.01 -0.26 -0.04 0.95 0.63 1x31A1 VAL 338 H -0.29 0.12 0.09 -0.55 8.24 7.61 1x31A1 VAL 338 HA -0.17 0.16 0.66 -0.75 4.13 4.04 1x31A1 VAL 338 HB -0.80 -0.04 0.08 -0.04 2.12 1.32 1x31A1 VAL 338 HG13 -0.33 0.00 -0.13 -0.04 0.97 0.47 1x31A1 VAL 338 HG23 -0.19 -0.01 -0.11 -0.04 0.95 0.60 1x31A1 ALA 339 H -0.07 0.82 0.40 -0.55 8.40 9.00 1x31A1 ALA 339 HA -0.01 0.17 0.91 -0.75 4.34 4.67 1x31A1 ALA 339 HB3 0.02 0.00 -0.03 -0.04 1.41 1.36 1x31A1 ASN 340 H -0.00 0.31 0.25 -0.55 8.53 8.55 1x31A1 ASN 340 HA 0.16 0.28 0.41 -0.75 4.76 4.86 1x31A1 ASN 340 HB2 0.06 0.02 -0.28 -0.04 2.88 2.64 1x31A1 ASN 340 HB3 0.05 -0.06 -0.11 -0.04 2.79 2.63 1x31A1 ASN 340 HD21 0.04 -0.01 0.00 -0.04 7.03 7.03 1x31A1 ASN 340 HD22 0.04 -0.04 -0.03 -0.04 7.74 7.66 1x31A1 THR 341 H 0.09 0.31 0.22 -0.55 8.28 8.35 1x31A1 THR 341 HA 0.07 0.10 0.95 -0.75 4.39 4.75 1x31A1 THR 341 HB 0.09 0.09 0.21 -0.04 4.32 4.67 1x31A1 THR 341 HG23 0.26 -0.03 -0.21 -0.04 1.22 1.20 1x31A1 GLU 342 H 0.04 0.64 0.39 -0.55 8.60 9.12 1x31A1 GLU 342 HA 0.00 0.17 0.90 -0.75 4.29 4.61 1x31A1 GLU 342 HB2 0.01 -0.05 -0.04 -0.04 2.09 1.98 1x31A1 GLU 342 HB3 0.00 0.06 0.06 -0.04 1.99 2.08 1x31A1 GLU 342 HG2 0.01 0.07 -0.25 -0.04 2.34 2.13 1x31A1 GLU 342 HG3 0.02 -0.08 -0.37 -0.04 2.34 1.88 1x31A1 ALA 343 H -0.01 0.19 0.17 -0.55 8.40 8.21 1x31A1 ALA 343 HA 0.00 0.27 0.86 -0.75 4.34 4.72 1x31A1 ALA 343 HB3 -0.01 -0.04 -0.18 -0.04 1.41 1.14 1x31A1 ASP 344 H -0.00 0.56 0.11 -0.55 8.40 8.52 1x31A1 ASP 344 HA -0.00 0.15 0.64 -0.75 4.63 4.67 1x31A1 ASP 344 HB2 -0.00 -0.14 0.21 -0.04 2.71 2.73 1x31A1 ASP 344 HB3 -0.00 0.12 0.07 -0.04 2.70 2.85 1x31A1 ALA 345 H -0.01 0.17 0.16 -0.55 8.40 8.17 1x31A1 ALA 345 HA -0.01 0.13 0.39 -0.75 4.34 4.09 1x31A1 ALA 345 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1x31A1 SER 346 H -0.01 0.03 -0.23 -0.55 8.46 7.70 1x31A1 SER 346 HA -0.01 0.18 0.57 -0.75 4.49 4.47 1x31A1 SER 346 HB2 -0.01 0.06 0.15 -0.04 3.95 4.11 1x31A1 SER 346 HB3 -0.01 -0.00 0.07 -0.04 3.93 3.95 1x31A1 GLY 347 H -0.01 0.45 -0.54 -0.55 8.43 7.79 1x31A1 GLY 347 HA2 -0.02 0.04 0.26 -0.51 4.01 3.78 1x31A1 GLY 347 HA3 -0.02 0.12 0.55 -0.51 4.01 4.16 1x31A1 GLU 348 H -0.01 -0.05 -0.30 -0.55 8.60 7.69 1x31A1 GLU 348 HA -0.01 0.18 0.70 -0.75 4.29 4.40 1x31A1 GLU 348 HB2 -0.00 -0.05 -0.01 -0.04 2.09 1.98 1x31A1 GLU 348 HB3 -0.00 0.17 0.05 -0.04 1.99 2.17 1x31A1 GLU 348 HG2 -0.01 0.01 -0.12 -0.04 2.34 2.17 1x31A1 GLU 348 HG3 -0.01 -0.05 -0.14 -0.04 2.34 2.09 1x31A1 LEU 349 H 0.01 0.67 0.21 -0.55 8.37 8.71 1x31A1 LEU 349 HA 0.02 0.06 0.45 -0.75 4.35 4.13 1x31A1 LEU 349 HB2 0.04 -0.03 -0.09 -0.04 1.64 1.51 1x31A1 LEU 349 HB3 0.03 0.14 -0.02 -0.04 1.64 1.74 1x31A1 LEU 349 HG 0.04 0.16 -0.39 -0.04 1.64 1.41 1x31A1 LEU 349 HD13 0.06 0.01 -0.03 -0.04 0.93 0.94 1x31A1 LEU 349 HD23 0.05 -0.05 -0.58 -0.04 0.89 0.27 1x31A1 SER 350 H 0.02 0.49 0.43 -0.55 8.46 8.85 1x31A1 SER 350 HA 0.02 0.25 0.94 -0.75 4.49 4.94 1x31A1 SER 350 HB2 0.01 -0.06 -0.04 -0.04 3.95 3.82 1x31A1 SER 350 HB3 0.01 -0.04 -0.17 -0.04 3.93 3.69 1x31A1 ALA 351 H 0.03 0.22 0.33 -0.55 8.40 8.44 1x31A1 ALA 351 HA 0.05 0.12 0.69 -0.75 4.34 4.45 1x31A1 ALA 351 HB3 0.03 0.01 -0.12 -0.04 1.41 1.29 1x31A1 VAL 352 H 0.10 0.69 0.35 -0.55 8.24 8.82 1x31A1 VAL 352 HA 0.06 0.20 1.16 -0.75 4.13 4.79 1x31A1 VAL 352 HB -0.01 0.01 0.01 -0.04 2.12 2.09 1x31A1 VAL 352 HG13 0.04 -0.00 -0.20 -0.04 0.97 0.76 1x31A1 VAL 352 HG23 0.06 0.01 -0.07 -0.04 0.95 0.91 1x31A1 LEU 353 H 0.03 0.84 0.30 -0.55 8.37 9.00 1x31A1 LEU 353 HA 0.07 0.29 0.79 -0.75 4.35 4.75 1x31A1 LEU 353 HB2 0.03 -0.04 0.07 -0.04 1.64 1.66 1x31A1 LEU 353 HB3 0.03 -0.01 -0.11 -0.04 1.64 1.51 1x31A1 LEU 353 HG 0.02 0.03 -0.24 -0.04 1.64 1.40 1x31A1 LEU 353 HD13 0.03 -0.00 -0.48 -0.04 0.93 0.44 1x31A1 LEU 353 HD23 0.02 -0.01 -0.16 -0.04 0.89 0.70 1x31A1 VAL 354 H 0.14 0.78 0.36 -0.55 8.24 8.96 1x31A1 VAL 354 HA -0.01 0.26 1.03 -0.75 4.13 4.65 1x31A1 VAL 354 HB 0.26 0.01 0.06 -0.04 2.12 2.40 1x31A1 VAL 354 HG13 -0.02 0.00 -0.26 -0.04 0.97 0.66 1x31A1 VAL 354 HG23 -0.06 -0.00 -0.23 -0.04 0.95 0.61 1x31A1 ALA 355 H -0.01 0.67 0.33 -0.55 8.40 8.84 1x31A1 ALA 355 HA 0.03 0.20 0.67 -0.75 4.34 4.49 1x31A1 ALA 355 HB3 0.01 -0.02 -0.25 -0.04 1.41 1.11 1x31A1 THR 356 H 0.01 0.09 0.15 -0.55 8.28 7.98 1x31A1 THR 356 HA -0.00 0.22 0.62 -0.75 4.39 4.48 1x31A1 THR 356 HB 0.01 0.08 0.05 -0.04 4.32 4.42 1x31A1 THR 356 HG23 0.01 0.02 -0.00 -0.04 1.22 1.21 1x31A1 LEU 357 H -0.00 0.79 0.27 -0.55 8.37 8.89 1x31A1 LEU 357 HA 0.01 0.29 0.78 -0.75 4.35 4.67 1x31A1 LEU 357 HB2 0.00 -0.00 -0.19 -0.04 1.64 1.41 1x31A1 LEU 357 HB3 -0.01 -0.01 0.02 -0.04 1.64 1.60 1x31A1 LEU 357 HG 0.00 0.09 -0.19 -0.04 1.64 1.50 1x31A1 LEU 357 HD13 0.03 0.02 -0.22 -0.04 0.93 0.72 1x31A1 LEU 357 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.75 1x31A1 ASP 358 H 0.01 0.38 0.15 -0.55 8.40 8.39 1x31A1 ASP 358 HA 0.00 0.19 0.64 -0.75 4.63 4.71 1x31A1 ASP 358 HB2 0.01 -0.08 0.20 -0.04 2.71 2.80 1x31A1 ASP 358 HB3 0.01 0.10 0.10 -0.04 2.70 2.86 1x31A1 GLU 359 H 0.01 0.15 0.20 -0.55 8.60 8.41 1x31A1 GLU 359 HA 0.00 0.18 0.45 -0.75 4.29 4.17 1x31A1 GLU 359 HB2 0.01 -0.02 0.12 -0.04 2.09 2.15 1x31A1 GLU 359 HB3 0.01 0.06 0.14 -0.04 1.99 2.16 1x31A1 GLU 359 HG2 0.00 0.05 0.10 -0.04 2.34 2.46 1x31A1 GLU 359 HG3 0.00 -0.04 0.15 -0.04 2.34 2.41 1x31A1 GLN 360 H 0.01 -0.03 -0.44 -0.55 8.47 7.46 1x31A1 GLN 360 HA 0.02 0.21 0.66 -0.75 4.36 4.49 1x31A1 GLN 360 HB2 0.01 -0.07 -0.02 -0.04 2.15 2.03 1x31A1 GLN 360 HB3 0.02 0.07 0.10 -0.04 2.02 2.16 1x31A1 GLN 360 HG2 0.01 -0.11 -0.05 -0.04 2.40 2.21 1x31A1 GLN 360 HG3 0.01 0.02 -0.01 -0.04 2.39 2.37 1x31A1 GLN 360 HE21 0.02 0.04 -0.06 -0.04 6.97 6.92 1x31A1 GLN 360 HE22 0.01 -0.09 -0.14 -0.04 7.69 7.43 1x31A1 ARG 361 H 0.02 0.49 -0.47 -0.55 8.46 7.95 1x31A1 ARG 361 HA 0.02 0.11 0.23 -0.75 4.34 3.95 1x31A1 ARG 361 HB2 0.03 0.18 -0.15 -0.04 1.90 1.92 1x31A1 ARG 361 HB3 0.05 -0.02 0.21 -0.04 1.80 2.00 1x31A1 ARG 361 HG2 0.03 0.00 -0.01 -0.04 1.67 1.65 1x31A1 ARG 361 HG3 0.03 0.03 -0.21 -0.04 1.67 1.47 1x31A1 ARG 361 HD2 0.07 -0.05 -0.01 -0.04 3.22 3.18 1x31A1 ARG 361 HD3 0.05 0.01 -0.06 -0.04 3.22 3.18 1x31A1 ASN 362 H 0.02 -0.10 -0.21 -0.55 8.53 7.69 1x31A1 ASN 362 HA 0.03 0.17 0.69 -0.75 4.76 4.90 1x31A1 ASN 362 HB2 0.02 -0.15 0.01 -0.04 2.88 2.72 1x31A1 ASN 362 HB3 0.02 0.09 -0.04 -0.04 2.79 2.82 1x31A1 ASN 362 HD21 0.02 0.01 -0.08 -0.04 7.03 6.94 1x31A1 ASN 362 HD22 0.02 0.06 -0.05 -0.04 7.74 7.73 1x31A1 LEU 363 H 0.03 0.15 0.13 -0.55 8.37 8.12 1x31A1 LEU 363 HA 0.02 0.35 0.84 -0.75 4.35 4.81 1x31A1 LEU 363 HB2 0.03 -0.06 0.06 -0.04 1.64 1.63 1x31A1 LEU 363 HB3 0.02 0.14 -0.06 -0.04 1.64 1.70 1x31A1 LEU 363 HG 0.05 -0.02 -0.12 -0.04 1.64 1.51 1x31A1 LEU 363 HD13 0.06 0.06 -0.26 -0.04 0.93 0.75 1x31A1 LEU 363 HD23 0.03 0.01 -0.14 -0.04 0.89 0.75 1x31A1 GLY 364 H 0.01 0.40 0.19 -0.55 8.43 8.49 1x31A1 GLY 364 HA2 0.01 0.12 0.67 -0.51 4.01 4.30 1x31A1 GLY 364 HA3 0.01 -0.06 0.40 -0.51 4.01 3.85 1x31A1 GLU 365 H 0.01 0.06 0.15 -0.55 8.60 8.28 1x31A1 GLU 365 HA 0.01 0.09 0.52 -0.75 4.29 4.16 1x31A1 GLU 365 HB2 0.01 -0.04 0.10 -0.04 2.09 2.12 1x31A1 GLU 365 HB3 0.00 0.08 0.04 -0.04 1.99 2.07 1x31A1 GLU 365 HG2 0.00 -0.05 0.06 -0.04 2.34 2.32 1x31A1 GLU 365 HG3 0.00 0.00 0.04 -0.04 2.34 2.34 1x31A1 ALA 366 H 0.01 0.07 0.13 -0.55 8.40 8.07 1x31A1 ALA 366 HA 0.03 0.39 0.62 -0.75 4.34 4.62 1x31A1 ALA 366 HB3 0.02 -0.03 -0.09 -0.04 1.41 1.27 1x31A1 GLN 367 H 0.06 0.62 0.38 -0.55 8.47 8.98 1x31A1 GLN 367 HA -0.04 0.12 0.86 -0.75 4.36 4.55 1x31A1 GLN 367 HB2 0.03 0.03 -0.03 -0.04 2.15 2.14 1x31A1 GLN 367 HB3 0.16 -0.04 0.09 -0.04 2.02 2.19 1x31A1 GLN 367 HG2 -0.42 0.10 -0.16 -0.04 2.40 1.88 1x31A1 GLN 367 HG3 -0.14 -0.01 0.05 -0.04 2.39 2.24 1x31A1 GLN 367 HE21 -0.00 -0.02 -0.04 -0.04 6.97 6.86 1x31A1 GLN 367 HE22 -0.30 0.03 -0.03 -0.04 7.69 7.35 1x31A1 ARG 368 H -0.12 0.15 0.14 -0.55 8.46 8.07 1x31A1 ARG 368 HA 0.02 0.28 0.89 -0.75 4.34 4.77 1x31A1 ARG 368 HB2 -0.03 -0.02 -0.05 -0.04 1.90 1.76 1x31A1 ARG 368 HB3 -0.09 -0.01 0.09 -0.04 1.80 1.75 1x31A1 ARG 368 HG2 -0.04 -0.01 -0.36 -0.04 1.67 1.23 1x31A1 ARG 368 HG3 0.01 0.00 -0.16 -0.04 1.67 1.48 1x31A1 ARG 368 HD2 -0.01 -0.02 -0.12 -0.04 3.22 3.03 1x31A1 ARG 368 HD3 -0.03 -0.01 -0.09 -0.04 3.22 3.05 1x31A1 PHE 369 H 0.15 0.61 0.35 -0.55 8.34 8.90 1x31A1 PHE 369 HA -0.01 0.14 0.84 -0.75 4.62 4.84 1x31A1 PHE 369 HB2 -0.01 -0.02 0.08 -0.04 3.15 3.16 1x31A1 PHE 369 HB3 -0.01 0.07 -0.09 -0.04 3.06 2.99 1x31A1 PHE 369 HD2 -0.01 0.06 -0.12 -0.04 7.28 7.16 1x31A1 PHE 369 HE2 -0.01 0.00 -0.11 -0.04 7.38 7.23 1x31A1 PHE 369 HZ -0.01 -0.02 -0.11 -0.04 7.32 7.14 1x31A1 GLU 370 H 0.07 0.14 0.13 -0.55 8.60 8.39 1x31A1 GLU 370 HA 0.05 0.17 0.76 -0.75 4.29 4.52 1x31A1 GLU 370 HB2 0.03 -0.04 0.16 -0.04 2.09 2.20 1x31A1 GLU 370 HB3 0.03 0.07 0.01 -0.04 1.99 2.06 1x31A1 GLU 370 HG2 0.01 0.09 0.04 -0.04 2.34 2.44 1x31A1 GLU 370 HG3 -0.00 -0.08 -0.01 -0.04 2.34 2.21 1x31A1 ALA 371 H 0.04 0.58 0.02 -0.55 8.40 8.50 1x31A1 ALA 371 HA 0.03 0.11 0.59 -0.75 4.34 4.32 1x31A1 ALA 371 HB3 0.04 0.00 -0.18 -0.04 1.41 1.23 1x31A1 ASP 372 H 0.02 0.35 0.25 -0.55 8.40 8.48 1x31A1 ASP 372 HA 0.02 0.40 0.85 -0.75 4.63 5.14 1x31A1 ASP 372 HB2 0.01 0.15 0.18 -0.04 2.71 3.00 1x31A1 ASP 372 HB3 0.01 0.08 0.09 -0.04 2.70 2.83 1x31A1 VAL 373 H 0.02 0.26 0.08 -0.55 8.24 8.05 1x31A1 VAL 373 HA 0.02 0.32 0.78 -0.75 4.13 4.50 1x31A1 VAL 373 HB 0.01 -0.15 -0.14 -0.04 2.12 1.79 1x31A1 VAL 373 HG13 0.01 0.00 -0.24 -0.04 0.97 0.70 1x31A1 VAL 373 HG23 0.00 -0.03 -0.46 -0.04 0.95 0.43 1x31A1 LEU 374 H 0.04 0.66 0.13 -0.55 8.37 8.66 1x31A1 LEU 374 HA 0.00 0.22 0.94 -0.75 4.35 4.76 1x31A1 LEU 374 HB2 0.05 0.03 -0.15 -0.04 1.64 1.54 1x31A1 LEU 374 HB3 0.09 -0.03 0.09 -0.04 1.64 1.75 1x31A1 LEU 374 HG 0.06 -0.07 -0.34 -0.04 1.64 1.25 1x31A1 LEU 374 HD13 -0.04 0.03 -0.23 -0.04 0.93 0.65 1x31A1 LEU 374 HD23 0.11 -0.00 -0.11 -0.04 0.89 0.85 1x31A1 ALA 375 H -0.02 0.76 0.27 -0.55 8.40 8.86 1x31A1 ALA 375 HA -0.03 0.23 0.72 -0.75 4.34 4.51 1x31A1 ALA 375 HB3 -0.03 -0.04 0.10 -0.04 1.41 1.40 1x31A1 VAL 376 H -0.04 0.81 0.45 -0.55 8.24 8.90 1x31A1 VAL 376 HA -0.02 0.35 1.17 -0.75 4.13 4.87 1x31A1 VAL 376 HB 0.04 -0.04 0.08 -0.04 2.12 2.16 1x31A1 VAL 376 HG13 0.11 -0.03 -0.09 -0.04 0.97 0.92 1x31A1 VAL 376 HG23 0.16 0.07 -0.11 -0.04 0.95 1.03 1x31A1 SER 377 H -0.05 0.68 0.37 -0.55 8.46 8.91 1x31A1 SER 377 HA -0.14 0.16 1.01 -0.75 4.49 4.76 1x31A1 SER 377 HB2 -0.07 -0.03 -0.00 -0.04 3.95 3.81 1x31A1 SER 377 HB3 -0.07 -0.04 0.32 -0.04 3.93 4.10 1x31A1 GLY 378 H -0.10 0.85 0.25 -0.55 8.43 8.89 1x31A1 GLY 378 HA2 -0.07 0.10 0.79 -0.51 4.01 4.32 1x31A1 GLY 378 HA3 -0.03 0.20 0.13 -0.51 4.01 3.81 1x31A1 GLY 379 H -0.27 -0.05 -0.10 -0.55 8.43 7.47 1x31A1 GLY 379 HA2 -0.03 -0.04 0.28 -0.51 4.01 3.71 1x31A1 GLY 379 HA3 -0.03 0.40 0.95 -0.51 4.01 4.82 1x31A1 PHE 380 H 0.16 0.39 0.17 -0.55 8.34 8.51 1x31A1 PHE 380 HA 0.10 0.22 0.92 -0.75 4.62 5.11 1x31A1 PHE 380 HB2 0.02 -0.00 -0.03 -0.04 3.15 3.10 1x31A1 PHE 380 HB3 0.04 -0.01 -0.20 -0.04 3.06 2.84 1x31A1 PHE 380 HD2 0.03 0.04 -0.30 -0.04 7.28 7.01 1x31A1 PHE 380 HE2 0.01 -0.08 -0.04 -0.04 7.38 7.23 1x31A1 PHE 380 HZ -0.00 -0.04 -0.02 -0.04 7.32 7.22 1x31A1 ASN 381 H 0.24 0.77 0.21 -0.55 8.53 9.20 1x31A1 ASN 381 HA 0.20 0.23 1.01 -0.75 4.76 5.45 1x31A1 ASN 381 HB2 0.27 -0.02 0.19 -0.04 2.88 3.28 1x31A1 ASN 381 HB3 0.28 0.06 0.07 -0.04 2.79 3.16 1x31A1 ASN 381 HD21 0.26 -0.04 -0.10 -0.04 7.03 7.11 1x31A1 ASN 381 HD22 0.25 0.12 -0.04 -0.04 7.74 8.02 1x31A1 PRO 382 HA 0.02 -0.03 0.46 -0.51 4.44 4.38 1x31A1 PRO 382 HB2 0.03 0.06 0.14 -0.04 2.28 2.47 1x31A1 PRO 382 HB3 -0.02 0.09 0.15 -0.04 2.02 2.21 1x31A1 PRO 382 HG2 -0.00 0.07 -0.04 -0.04 2.03 2.02 1x31A1 PRO 382 HG3 0.01 0.00 -0.04 -0.04 2.03 1.96 1x31A1 PRO 382 HD2 0.11 0.22 0.24 -0.04 3.68 4.21 1x31A1 PRO 382 HD3 0.10 0.23 0.01 -0.04 3.65 3.95 1x31A1 VAL 383 H -0.05 0.72 0.29 -0.55 8.24 8.64 1x31A1 VAL 383 HA 0.18 0.11 0.61 -0.75 4.13 4.27 1x31A1 VAL 383 HB -0.16 -0.06 0.10 -0.04 2.12 1.96 1x31A1 VAL 383 HG13 -0.25 -0.02 0.03 -0.04 0.97 0.69 1x31A1 VAL 383 HG23 -0.47 0.02 -0.17 -0.04 0.95 0.29 1x31A1 VAL 384 H 0.07 0.49 0.07 -0.55 8.24 8.31 1x31A1 VAL 384 HA -0.07 0.09 0.47 -0.75 4.13 3.87 1x31A1 VAL 384 HB -0.13 -0.03 -0.02 -0.04 2.12 1.90 1x31A1 VAL 384 HG13 -0.03 0.05 -0.21 -0.04 0.97 0.75 1x31A1 VAL 384 HG23 -0.46 0.03 -0.14 -0.04 0.95 0.34 1x31A1 HIS 385 H 0.54 0.11 -0.31 -0.55 8.41 8.21 1x31A1 HIS 385 HA -0.57 0.09 0.26 -0.75 4.63 3.65 1x31A1 HIS 385 HB2 0.04 -0.06 0.03 -0.04 3.26 3.23 1x31A1 HIS 385 HB3 0.27 0.13 -0.05 -0.04 3.20 3.50 1x31A1 HIS 385 HD2 0.44 0.17 0.04 -0.04 6.97 7.57 1x31A1 HIS 385 HE1 0.33 0.02 0.05 -0.04 7.75 8.11 1x31A1 LEU 386 H -0.04 0.12 -0.17 -0.55 8.37 7.73 1x31A1 LEU 386 HA -0.04 0.11 0.33 -0.75 4.35 4.00 1x31A1 LEU 386 HB2 -0.08 -0.04 -0.02 -0.04 1.64 1.46 1x31A1 LEU 386 HB3 -0.08 0.05 -0.08 -0.04 1.64 1.50 1x31A1 LEU 386 HG -0.18 -0.06 -0.02 -0.04 1.64 1.34 1x31A1 LEU 386 HD13 -0.15 0.02 -0.05 -0.04 0.93 0.71 1x31A1 LEU 386 HD23 -0.05 0.05 -0.29 -0.04 0.89 0.56 1x31A1 HIS 387 H 0.01 0.12 -0.29 -0.55 8.41 7.70 1x31A1 HIS 387 HA -0.08 0.06 0.42 -0.75 4.63 4.27 1x31A1 HIS 387 HB2 -0.08 -0.07 0.04 -0.04 3.26 3.11 1x31A1 HIS 387 HB3 -0.13 0.14 0.11 -0.04 3.20 3.28 1x31A1 HIS 387 HD2 -0.10 0.04 -0.31 -0.04 6.97 6.55 1x31A1 HIS 387 HE1 -0.03 0.38 -0.17 -0.04 7.75 7.89 1x31A1 SER 388 H -0.15 0.55 -0.12 -0.55 8.46 8.19 1x31A1 SER 388 HA -0.18 0.14 0.43 -0.75 4.49 4.13 1x31A1 SER 388 HB2 -0.47 0.04 0.00 -0.04 3.95 3.48 1x31A1 SER 388 HB3 0.06 -0.03 0.02 -0.04 3.93 3.94 1x31A1 GLN 389 H -0.07 0.40 -0.23 -0.55 8.47 8.03 1x31A1 GLN 389 HA 0.01 0.16 0.45 -0.75 4.36 4.22 1x31A1 GLN 389 HB2 -0.09 0.07 0.12 -0.04 2.15 2.21 1x31A1 GLN 389 HB3 -0.14 0.04 0.08 -0.04 2.02 1.95 1x31A1 GLN 389 HG2 0.06 0.02 -0.24 -0.04 2.40 2.20 1x31A1 GLN 389 HG3 0.08 0.17 -0.20 -0.04 2.39 2.40 1x31A1 GLN 389 HE21 0.14 0.20 -0.12 -0.04 6.97 7.15 1x31A1 GLN 389 HE22 0.21 0.00 -0.36 -0.04 7.69 7.49 1x31A1 ARG 390 H -0.13 0.28 -0.52 -0.55 8.46 7.54 1x31A1 ARG 390 HA -0.07 0.13 0.65 -0.75 4.34 4.29 1x31A1 ARG 390 HB2 -0.14 0.09 0.09 -0.04 1.90 1.89 1x31A1 ARG 390 HB3 -0.09 -0.08 0.14 -0.04 1.80 1.73 1x31A1 ARG 390 HG2 -0.10 0.05 -0.16 -0.04 1.67 1.42 1x31A1 ARG 390 HG3 -0.06 -0.05 -0.09 -0.04 1.67 1.42 1x31A1 ARG 390 HD2 -0.06 0.10 -0.25 -0.04 3.22 2.98 1x31A1 ARG 390 HD3 -0.03 0.07 -0.52 -0.04 3.22 2.69 1x31A1 GLN 391 H -0.08 0.54 -0.59 -0.55 8.47 7.80 1x31A1 GLN 391 HA -0.05 0.08 0.30 -0.75 4.36 3.94 1x31A1 GLN 391 HB2 -0.05 0.18 0.01 -0.04 2.15 2.24 1x31A1 GLN 391 HB3 -0.04 -0.09 0.20 -0.04 2.02 2.05 1x31A1 GLN 391 HG2 -0.02 -0.07 -0.02 -0.04 2.40 2.26 1x31A1 GLN 391 HG3 -0.02 0.02 0.01 -0.04 2.39 2.37 1x31A1 GLN 391 HE21 -0.01 0.07 0.08 -0.04 6.97 7.07 1x31A1 GLN 391 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.64 1x31A1 GLY 392 H -0.31 0.27 -0.17 -0.55 8.43 7.68 1x31A1 GLY 392 HA2 -0.25 0.05 0.47 -0.51 4.01 3.77 1x31A1 GLY 392 HA3 -1.15 -0.01 0.14 -0.51 4.01 2.48 1x31A1 LYS 393 H 0.03 0.12 0.13 -0.55 8.42 8.15 1x31A1 LYS 393 HA 0.06 0.16 0.59 -0.75 4.32 4.37 1x31A1 LYS 393 HB2 0.07 -0.10 0.08 -0.04 1.87 1.88 1x31A1 LYS 393 HB3 0.07 0.03 0.08 -0.04 1.79 1.92 1x31A1 LYS 393 HG2 0.02 0.04 0.01 -0.04 1.46 1.49 1x31A1 LYS 393 HG3 0.01 0.10 0.05 -0.04 1.46 1.58 1x31A1 LYS 393 HD2 0.03 -0.05 0.04 -0.04 1.69 1.67 1x31A1 LYS 393 HD3 0.03 -0.02 0.03 -0.04 1.68 1.68 1x31A1 LYS 393 HE2 0.01 0.05 0.03 -0.04 2.99 3.03 1x31A1 LYS 393 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 1x31A1 LEU 394 H 0.11 0.21 0.17 -0.55 8.37 8.32 1x31A1 LEU 394 HA 0.13 0.18 1.00 -0.75 4.35 4.90 1x31A1 LEU 394 HB2 0.18 -0.05 -0.02 -0.04 1.64 1.71 1x31A1 LEU 394 HB3 0.27 0.04 -0.04 -0.04 1.64 1.87 1x31A1 LEU 394 HG 0.09 0.06 -0.24 -0.04 1.64 1.50 1x31A1 LEU 394 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.77 1x31A1 LEU 394 HD23 0.07 0.01 -0.34 -0.04 0.89 0.58 1x31A1 ASN 395 H 0.13 0.79 0.26 -0.55 8.53 9.17 1x31A1 ASN 395 HA 0.17 0.16 0.85 -0.75 4.76 5.19 1x31A1 ASN 395 HB2 0.05 0.07 -0.08 -0.04 2.88 2.87 1x31A1 ASN 395 HB3 0.07 0.03 -0.07 -0.04 2.79 2.78 1x31A1 ASN 395 HD21 0.03 -0.03 -0.05 -0.04 7.03 6.94 1x31A1 ASN 395 HD22 0.02 0.08 -0.09 -0.04 7.74 7.71 1x31A1 TRP 396 H 0.27 0.18 0.13 -0.55 7.97 8.01 1x31A1 TRP 396 HA -0.21 0.18 0.75 -0.75 4.62 4.58 1x31A1 TRP 396 HB2 -0.16 -0.00 -0.01 -0.04 3.23 3.01 1x31A1 TRP 396 HB3 -0.05 -0.00 0.12 -0.04 3.23 3.26 1x31A1 TRP 396 HD1 -0.02 -0.02 -0.17 -0.04 7.22 6.97 1x31A1 TRP 396 HE1 0.14 0.06 -0.08 -0.04 10.20 10.28 1x31A1 TRP 396 HE3 -1.92 0.01 -0.27 -0.04 7.59 5.37 1x31A1 TRP 396 HZ2 0.47 0.07 -0.08 -0.04 7.44 7.86 1x31A1 TRP 396 HZ3 -0.72 -0.02 -0.17 -0.04 7.13 6.17 1x31A1 TRP 396 HH2 0.06 0.13 -0.20 -0.04 7.19 7.14 1x31A1 ASP 397 H -0.79 0.76 0.29 -0.55 8.40 8.11 1x31A1 ASP 397 HA -0.24 0.12 0.76 -0.75 4.63 4.52 1x31A1 ASP 397 HB2 -0.22 0.14 0.04 -0.04 2.71 2.62 1x31A1 ASP 397 HB3 -0.42 0.05 0.24 -0.04 2.70 2.53 1x31A1 THR 398 H -0.18 0.27 0.16 -0.55 8.28 7.98 1x31A1 THR 398 HA -0.28 0.14 0.52 -0.75 4.39 4.01 1x31A1 THR 398 HB 0.05 0.07 0.15 -0.04 4.32 4.54 1x31A1 THR 398 HG23 0.26 0.03 0.01 -0.04 1.22 1.47 1x31A1 SER 399 H -0.28 -0.01 -0.30 -0.55 8.46 7.32 1x31A1 SER 399 HA -0.19 0.18 0.69 -0.75 4.49 4.42 1x31A1 SER 399 HB2 -0.11 0.02 0.06 -0.04 3.95 3.88 1x31A1 SER 399 HB3 -0.16 -0.04 0.09 -0.04 3.93 3.78 1x31A1 ILE 400 H -0.31 0.03 -0.03 -0.55 8.25 7.40 1x31A1 ILE 400 HA -0.06 0.20 0.86 -0.75 4.18 4.42 1x31A1 ILE 400 HB -0.00 -0.02 0.09 -0.04 1.89 1.92 1x31A1 ILE 400 HG12 -0.20 -0.12 0.05 -0.04 1.49 1.18 1x31A1 ILE 400 HG13 -0.22 0.05 -0.25 -0.04 1.21 0.75 1x31A1 ILE 400 HG23 -0.06 -0.01 -0.04 -0.04 0.93 0.78 1x31A1 ILE 400 HD13 -0.06 0.06 -0.04 -0.04 0.88 0.80 1x31A1 HIS 401 H -0.60 0.07 -0.10 -0.55 8.41 7.23 1x31A1 HIS 401 HA -0.57 0.03 0.37 -0.75 4.63 3.70 1x31A1 HIS 401 HB2 0.07 0.17 0.04 -0.04 3.26 3.50 1x31A1 HIS 401 HB3 0.62 -0.05 0.12 -0.04 3.20 3.85 1x31A1 HIS 401 HD2 -0.01 -0.02 -0.35 -0.04 6.97 6.54 1x31A1 HIS 401 HE1 0.14 -0.06 0.10 -0.04 7.75 7.89 1x31A1 ALA 402 H -1.16 0.28 0.22 -0.55 8.40 7.20 1x31A1 ALA 402 HA -0.31 0.09 0.59 -0.75 4.34 3.94 1x31A1 ALA 402 HB3 -0.03 0.02 -0.03 -0.04 1.41 1.34 1x31A1 PHE 403 H 0.27 0.13 0.17 -0.55 8.34 8.36 1x31A1 PHE 403 HA 0.12 0.21 0.80 -0.75 4.62 4.99 1x31A1 PHE 403 HB2 0.19 -0.03 0.12 -0.04 3.15 3.38 1x31A1 PHE 403 HB3 0.16 0.06 -0.05 -0.04 3.06 3.18 1x31A1 PHE 403 HD2 0.30 0.02 -0.13 -0.04 7.28 7.43 1x31A1 PHE 403 HE2 0.14 0.02 -0.14 -0.04 7.38 7.35 1x31A1 PHE 403 HZ -0.10 0.12 -0.30 -0.04 7.32 7.00 1x31A1 VAL 404 H 0.11 0.68 0.39 -0.55 8.24 8.87 1x31A1 VAL 404 HA 0.00 0.21 0.86 -0.75 4.13 4.45 1x31A1 VAL 404 HB -0.06 0.16 0.00 -0.04 2.12 2.19 1x31A1 VAL 404 HG13 -0.09 -0.02 -0.28 -0.04 0.97 0.54 1x31A1 VAL 404 HG23 -0.05 -0.00 -0.13 -0.04 0.95 0.73 1x31A1 PRO 405 HA -0.11 0.13 0.60 -0.51 4.44 4.55 1x31A1 PRO 405 HB2 -0.72 0.12 -0.12 -0.04 2.28 1.53 1x31A1 PRO 405 HB3 -0.91 -0.05 -0.00 -0.04 2.02 1.02 1x31A1 PRO 405 HG2 -0.19 0.02 0.04 -0.04 2.03 1.86 1x31A1 PRO 405 HG3 -0.26 -0.07 -0.06 -0.04 2.03 1.60 1x31A1 PRO 405 HD2 -0.10 0.21 0.29 -0.04 3.68 4.04 1x31A1 PRO 405 HD3 -0.12 0.05 0.10 -0.04 3.65 3.64 1x31A1 ALA 406 H 0.07 0.71 0.15 -0.55 8.40 8.78 1x31A1 ALA 406 HA 0.01 0.07 0.50 -0.75 4.34 4.16 1x31A1 ALA 406 HB3 0.07 -0.01 -0.07 -0.04 1.41 1.36 1x31A1 ASP 407 H 0.05 0.06 0.07 -0.55 8.40 8.03 1x31A1 ASP 407 HA 0.01 0.03 0.42 -0.75 4.63 4.34 1x31A1 ASP 407 HB2 0.03 -0.04 0.11 -0.04 2.71 2.76 1x31A1 ASP 407 HB3 0.02 0.16 -0.01 -0.04 2.70 2.82 1x31A1 ALA 408 H 0.00 0.05 0.15 -0.55 8.40 8.06 1x31A1 ALA 408 HA 0.14 -0.01 0.35 -0.75 4.34 4.06 1x31A1 ALA 408 HB3 -0.05 -0.01 0.02 -0.04 1.41 1.33 1x31A1 VAL 409 H 0.08 0.02 0.10 -0.55 8.24 7.88 1x31A1 VAL 409 HA -0.04 0.08 0.45 -0.75 4.13 3.87 1x31A1 VAL 409 HB -0.03 -0.06 0.03 -0.04 2.12 2.02 1x31A1 VAL 409 HG13 -0.04 0.06 -0.02 -0.04 0.97 0.92 1x31A1 VAL 409 HG23 -0.20 0.01 0.02 -0.04 0.95 0.74 1x31A1 ALA 410 H -0.03 0.09 0.14 -0.55 8.40 8.05 1x31A1 ALA 410 HA -0.04 0.01 0.40 -0.75 4.34 3.96 1x31A1 ALA 410 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 1x31A1 ASN 411 H -0.06 0.09 0.21 -0.55 8.53 8.23 1x31A1 ASN 411 HA -0.02 -0.00 0.38 -0.75 4.76 4.36 1x31A1 ASN 411 HB2 0.01 0.13 -0.01 -0.04 2.88 2.97 1x31A1 ASN 411 HB3 0.04 0.26 0.37 -0.04 2.79 3.42 1x31A1 ASN 411 HD21 0.02 -0.04 -0.02 -0.04 7.03 6.95 1x31A1 ASN 411 HD22 0.02 0.01 -0.12 -0.04 7.74 7.60 1x31A1 GLN 412 H -0.16 0.33 -0.08 -0.55 8.47 8.01 1x31A1 GLN 412 HA 0.04 0.23 0.97 -0.75 4.36 4.84 1x31A1 GLN 412 HB2 -0.03 0.01 -0.05 -0.04 2.15 2.04 1x31A1 GLN 412 HB3 0.01 -0.10 0.05 -0.04 2.02 1.93 1x31A1 GLN 412 HG2 0.00 0.14 -0.22 -0.04 2.40 2.28 1x31A1 GLN 412 HG3 -0.02 0.18 -0.46 -0.04 2.39 2.05 1x31A1 GLN 412 HE21 -0.03 -0.04 -0.11 -0.04 6.97 6.75 1x31A1 GLN 412 HE22 -0.01 0.08 -0.10 -0.04 7.69 7.62 1x31A1 HIS 413 H 0.13 0.60 0.46 -0.55 8.41 9.05 1x31A1 HIS 413 HA -0.01 0.14 0.88 -0.75 4.63 4.89 1x31A1 HIS 413 HB2 -0.02 -0.07 0.02 -0.04 3.26 3.15 1x31A1 HIS 413 HB3 -0.01 -0.04 0.06 -0.04 3.20 3.16 1x31A1 HIS 413 HD2 -0.00 0.17 -0.28 -0.04 6.97 6.81 1x31A1 HIS 413 HE1 0.01 0.04 -0.23 -0.04 7.75 7.53 1x31A1 LEU 414 H 0.04 0.24 0.20 -0.55 8.37 8.30 1x31A1 LEU 414 HA -0.02 0.23 1.06 -0.75 4.35 4.86 1x31A1 LEU 414 HB2 -0.05 0.01 0.07 -0.04 1.64 1.64 1x31A1 LEU 414 HB3 -0.08 -0.02 -0.03 -0.04 1.64 1.47 1x31A1 LEU 414 HG -0.04 -0.08 -0.27 -0.04 1.64 1.21 1x31A1 LEU 414 HD13 -0.15 0.02 -0.11 -0.04 0.93 0.65 1x31A1 LEU 414 HD23 -0.08 0.01 -0.08 -0.04 0.89 0.70 1x31A1 ALA 415 H -0.03 0.57 0.35 -0.55 8.40 8.74 1x31A1 ALA 415 HA -0.03 0.16 0.75 -0.75 4.34 4.47 1x31A1 ALA 415 HB3 -0.02 0.02 -0.27 -0.04 1.41 1.09 1x31A1 GLY 416 H -0.04 0.20 0.15 -0.55 8.43 8.19 1x31A1 GLY 416 HA2 -0.06 0.03 0.37 -0.51 4.01 3.85 1x31A1 GLY 416 HA3 -0.05 -0.01 0.56 -0.51 4.01 3.99 1x31A1 ALA 417 H -0.07 0.07 0.16 -0.55 8.40 8.02 1x31A1 ALA 417 HA -0.08 0.36 0.23 -0.75 4.34 4.09 1x31A1 ALA 417 HB3 -0.09 -0.02 -0.00 -0.04 1.41 1.26 1x31A1 LEU 418 H -0.06 -0.00 -0.54 -0.55 8.37 7.22 1x31A1 LEU 418 HA -0.05 0.11 0.32 -0.75 4.35 3.98 1x31A1 LEU 418 HB2 -0.07 -0.15 0.04 -0.04 1.64 1.42 1x31A1 LEU 418 HB3 -0.07 0.18 0.01 -0.04 1.64 1.73 1x31A1 LEU 418 HG -0.10 0.08 -0.34 -0.04 1.64 1.24 1x31A1 LEU 418 HD13 -0.08 0.04 -0.19 -0.04 0.93 0.67 1x31A1 LEU 418 HD23 -0.08 -0.01 -0.04 -0.04 0.89 0.72 1x31A1 THR 419 H -0.06 0.52 -0.36 -0.55 8.28 7.83 1x31A1 THR 419 HA -0.08 0.20 0.49 -0.75 4.39 4.25 1x31A1 THR 419 HB -0.06 0.06 0.04 -0.04 4.32 4.32 1x31A1 THR 419 HG23 -0.05 0.00 -0.25 -0.04 1.22 0.87 1x31A1 GLY 420 H -0.06 0.30 -0.52 -0.55 8.43 7.61 1x31A1 GLY 420 HA2 -0.06 0.07 0.18 -0.51 4.01 3.69 1x31A1 GLY 420 HA3 -0.08 0.21 0.78 -0.51 4.01 4.42 1x31A1 LEU 421 H -0.07 0.15 -0.26 -0.55 8.37 7.64 1x31A1 LEU 421 HA -0.07 0.11 0.61 -0.75 4.35 4.24 1x31A1 LEU 421 HB2 -0.06 -0.03 -0.02 -0.04 1.64 1.48 1x31A1 LEU 421 HB3 -0.06 -0.10 -0.03 -0.04 1.64 1.40 1x31A1 LEU 421 HG -0.06 0.09 -0.17 -0.04 1.64 1.46 1x31A1 LEU 421 HD13 -0.05 0.00 -0.04 -0.04 0.93 0.80 1x31A1 LEU 421 HD23 -0.05 0.02 -0.08 -0.04 0.89 0.74 1x31A1 LEU 422 H -0.09 0.22 0.09 -0.55 8.37 8.04 1x31A1 LEU 422 HA -0.14 0.15 0.76 -0.75 4.35 4.36 1x31A1 LEU 422 HB2 -0.14 0.01 0.05 -0.04 1.64 1.52 1x31A1 LEU 422 HB3 -0.29 -0.02 0.12 -0.04 1.64 1.41 1x31A1 LEU 422 HG -0.09 0.18 -0.13 -0.04 1.64 1.56 1x31A1 LEU 422 HD13 -0.11 0.01 -0.04 -0.04 0.93 0.75 1x31A1 LEU 422 HD23 -0.14 0.01 -0.33 -0.04 0.89 0.39 1x31A1 ASP 423 H -0.09 0.08 -0.21 -0.55 8.40 7.64 1x31A1 ASP 423 HA -0.09 0.29 0.91 -0.75 4.63 4.98 1x31A1 ASP 423 HB2 -0.07 -0.00 0.12 -0.04 2.71 2.71 1x31A1 ASP 423 HB3 -0.07 0.20 0.02 -0.04 2.70 2.81 1x31A1 THR 424 H -0.09 0.28 0.14 -0.55 8.28 8.06 1x31A1 THR 424 HA -0.11 0.01 0.37 -0.75 4.39 3.91 1x31A1 THR 424 HB -0.12 0.09 0.07 -0.04 4.32 4.32 1x31A1 THR 424 HG23 -0.18 0.01 -0.08 -0.04 1.22 0.93 1x31A1 ALA 425 H -0.09 0.16 -0.14 -0.55 8.40 7.78 1x31A1 ALA 425 HA -0.12 0.13 0.37 -0.75 4.34 3.97 1x31A1 ALA 425 HB3 -0.07 0.06 -0.01 -0.04 1.41 1.35 1x31A1 SER 426 H -0.08 0.10 -0.33 -0.55 8.46 7.61 1x31A1 SER 426 HA -0.06 0.14 0.42 -0.75 4.49 4.25 1x31A1 SER 426 HB2 -0.07 0.06 -0.03 -0.04 3.95 3.87 1x31A1 SER 426 HB3 -0.06 0.03 -0.04 -0.04 3.93 3.83 1x31A1 ALA 427 H -0.08 0.33 -0.23 -0.55 8.40 7.87 1x31A1 ALA 427 HA -0.06 -0.10 0.50 -0.75 4.34 3.93 1x31A1 ALA 427 HB3 -0.08 0.01 0.08 -0.04 1.41 1.38 1x31A1 LEU 428 H -0.11 0.57 -0.15 -0.55 8.37 8.14 1x31A1 LEU 428 HA -0.06 0.05 0.32 -0.75 4.35 3.91 1x31A1 LEU 428 HB2 -0.14 0.15 0.07 -0.04 1.64 1.68 1x31A1 LEU 428 HB3 -0.14 0.06 -0.00 -0.04 1.64 1.52 1x31A1 LEU 428 HG -0.23 -0.02 0.00 -0.04 1.64 1.35 1x31A1 LEU 428 HD13 -0.36 -0.03 -0.26 -0.04 0.93 0.24 1x31A1 LEU 428 HD23 -0.50 0.01 -0.05 -0.04 0.89 0.32 1x31A1 SER 429 H -0.06 0.38 -0.25 -0.55 8.46 7.99 1x31A1 SER 429 HA -0.03 0.09 0.46 -0.75 4.49 4.25 1x31A1 SER 429 HB2 -0.04 0.08 0.09 -0.04 3.95 4.03 1x31A1 SER 429 HB3 -0.04 -0.06 0.17 -0.04 3.93 3.96 1x31A1 THR 430 H -0.04 0.66 0.03 -0.55 8.28 8.39 1x31A1 THR 430 HA -0.02 0.10 0.54 -0.75 4.39 4.25 1x31A1 THR 430 HB -0.02 0.08 0.18 -0.04 4.32 4.53 1x31A1 THR 430 HG23 -0.03 0.02 0.09 -0.04 1.22 1.25 1x31A1 GLY 431 H -0.03 0.57 -0.18 -0.55 8.43 8.25 1x31A1 GLY 431 HA2 -0.02 -0.04 0.35 -0.51 4.01 3.80 1x31A1 GLY 431 HA3 -0.00 0.11 0.39 -0.51 4.01 3.99 1x31A1 ALA 432 H -0.00 0.57 -0.17 -0.55 8.40 8.25 1x31A1 ALA 432 HA 0.01 0.11 0.18 -0.75 4.34 3.88 1x31A1 ALA 432 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 1x31A1 ALA 433 H -0.01 0.48 -0.22 -0.55 8.40 8.10 1x31A1 ALA 433 HA -0.01 -0.00 0.41 -0.75 4.34 3.98 1x31A1 ALA 433 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 1x31A1 THR 434 H -0.02 0.64 -0.14 -0.55 8.28 8.22 1x31A1 THR 434 HA -0.04 0.04 0.40 -0.75 4.39 4.03 1x31A1 THR 434 HB -0.01 -0.07 -0.12 -0.04 4.32 4.08 1x31A1 THR 434 HG23 0.05 0.02 -0.06 -0.04 1.22 1.18 1x31A1 GLY 435 H -0.05 0.54 -0.18 -0.55 8.43 8.19 1x31A1 GLY 435 HA2 -0.11 0.01 0.37 -0.51 4.01 3.77 1x31A1 GLY 435 HA3 -0.06 0.18 0.36 -0.51 4.01 3.98 1x31A1 ALA 436 H -0.04 0.51 -0.17 -0.55 8.40 8.15 1x31A1 ALA 436 HA -0.03 0.09 0.26 -0.75 4.34 3.90 1x31A1 ALA 436 HB3 -0.01 0.05 -0.07 -0.04 1.41 1.34 1x31A1 ALA 437 H -0.07 0.52 -0.20 -0.55 8.40 8.10 1x31A1 ALA 437 HA -0.01 0.02 0.42 -0.75 4.34 4.02 1x31A1 ALA 437 HB3 -0.00 -0.00 0.07 -0.04 1.41 1.44 1x31A1 ALA 438 H -0.31 0.61 -0.25 -0.55 8.40 7.91 1x31A1 ALA 438 HA -0.24 0.02 0.35 -0.75 4.34 3.71 1x31A1 ALA 438 HB3 -0.31 0.00 -0.06 -0.04 1.41 1.00 1x31A1 ALA 439 H -0.07 0.62 -0.15 -0.55 8.40 8.25 1x31A1 ALA 439 HA 0.05 -0.02 0.32 -0.75 4.34 3.93 1x31A1 ALA 439 HB3 0.01 0.01 0.08 -0.04 1.41 1.48 1x31A1 SER 440 H 0.01 0.63 -0.23 -0.55 8.46 8.33 1x31A1 SER 440 HA 0.05 -0.04 -0.05 -0.75 4.49 3.69 1x31A1 SER 440 HB2 0.02 0.08 0.15 -0.04 3.95 4.16 1x31A1 SER 440 HB3 0.02 -0.09 -0.02 -0.04 3.93 3.80 1x31A1 ALA 441 H 0.04 0.61 -0.20 -0.55 8.40 8.30 1x31A1 ALA 441 HA 0.04 -0.01 0.42 -0.75 4.34 4.04 1x31A1 ALA 441 HB3 0.10 -0.01 0.09 -0.04 1.41 1.56 1x31A1 ALA 442 H 0.09 0.40 -0.54 -0.55 8.40 7.80 1x31A1 ALA 442 HA 0.09 0.09 0.66 -0.75 4.34 4.42 1x31A1 ALA 442 HB3 0.17 -0.00 0.10 -0.04 1.41 1.64 1x31A1 GLY 443 H 0.04 0.43 -0.43 -0.55 8.43 7.92 1x31A1 GLY 443 HA2 -0.10 -0.03 0.27 -0.51 4.01 3.64 1x31A1 GLY 443 HA3 -0.21 0.12 0.76 -0.51 4.01 4.17 1x31A1 PHE 444 H 0.17 0.59 -0.08 -0.55 8.34 8.47 1x31A1 PHE 444 HA -0.00 0.15 0.88 -0.75 4.62 4.90 1x31A1 PHE 444 HB2 -0.01 -0.06 -0.00 -0.04 3.15 3.04 1x31A1 PHE 444 HB3 -0.01 0.16 -0.09 -0.04 3.06 3.08 1x31A1 PHE 444 HD2 0.00 0.09 -0.21 -0.04 7.28 7.12 1x31A1 PHE 444 HE2 0.01 0.01 -0.06 -0.04 7.38 7.29 1x31A1 PHE 444 HZ 0.01 -0.04 -0.03 -0.04 7.32 7.21 1x31A1 GLU 445 H 0.00 0.15 -0.06 -0.55 8.60 8.14 1x31A1 GLU 445 HA 0.03 -0.04 0.32 -0.75 4.29 3.84 1x31A1 GLU 445 HB2 -0.00 0.02 0.09 -0.04 2.09 2.15 1x31A1 GLU 445 HB3 0.01 0.01 0.04 -0.04 1.99 2.02 1x31A1 GLU 445 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.27 1x31A1 GLU 445 HG3 0.00 -0.01 -0.02 -0.04 2.34 2.27 1x31A1 LYS 446 H 0.02 0.20 0.18 -0.55 8.42 8.26 1x31A1 LYS 446 HA 0.02 0.09 0.59 -0.75 4.32 4.27 1x31A1 LYS 446 HB2 0.03 0.22 -0.20 -0.04 1.87 1.89 1x31A1 LYS 446 HB3 0.01 -0.05 0.04 -0.04 1.79 1.74 1x31A1 LYS 446 HG2 -0.00 0.09 -0.18 -0.04 1.46 1.33 1x31A1 LYS 446 HG3 0.00 -0.10 -0.35 -0.04 1.46 0.97 1x31A1 LYS 446 HD2 0.01 -0.10 0.07 -0.04 1.69 1.63 1x31A1 LYS 446 HD3 0.01 0.08 -0.10 -0.04 1.68 1.63 1x31A1 LYS 446 HE2 -0.00 0.02 -0.11 -0.04 2.99 2.86 1x31A1 LYS 446 HE3 -0.01 0.10 -0.03 -0.04 2.99 3.01 1x31A1 ILE 447 H 0.01 0.25 0.08 -0.55 8.25 8.04 1x31A1 ILE 447 HA 0.00 0.12 0.88 -0.75 4.18 4.43 1x31A1 ILE 447 HB 0.00 0.01 0.08 -0.04 1.89 1.95 1x31A1 ILE 447 HG12 0.00 0.03 -0.08 -0.04 1.49 1.40 1x31A1 ILE 447 HG13 0.01 -0.05 -0.20 -0.04 1.21 0.92 1x31A1 ILE 447 HG23 0.00 0.03 -0.08 -0.04 0.93 0.83 1x31A1 ILE 447 HD13 0.00 0.00 -0.04 -0.04 0.88 0.80 1x31A1 ALA 448 H -0.00 0.11 0.06 -0.55 8.40 8.03 1x31A1 ALA 448 HA 0.00 0.07 0.32 -0.75 4.34 3.97 1x31A1 ALA 448 HB3 -0.00 -0.00 -0.14 -0.04 1.41 1.23 1x31A1 GLU 449 H 0.01 0.23 0.14 -0.55 8.60 8.43 1x31A1 GLU 449 HA 0.01 0.11 0.73 -0.75 4.29 4.38 1x31A1 GLU 449 HB2 0.01 0.10 0.02 -0.04 2.09 2.18 1x31A1 GLU 449 HB3 0.02 -0.02 0.13 -0.04 1.99 2.08 1x31A1 GLU 449 HG2 0.03 -0.04 -0.21 -0.04 2.34 2.08 1x31A1 GLU 449 HG3 0.02 0.00 -0.00 -0.04 2.34 2.31 1x31A1 VAL 450 H 0.01 0.17 0.02 -0.55 8.24 7.89 1x31A1 VAL 450 HA 0.02 0.24 0.86 -0.75 4.13 4.49 1x31A1 VAL 450 HB -0.01 -0.03 0.07 -0.04 2.12 2.11 1x31A1 VAL 450 HG13 -0.03 0.05 -0.22 -0.04 0.97 0.73 1x31A1 VAL 450 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 1x31A1 PRO 451 HA 0.03 0.04 0.40 -0.51 4.44 4.40 1x31A1 PRO 451 HB2 -0.21 -0.08 -0.02 -0.04 2.28 1.92 1x31A1 PRO 451 HB3 -0.08 0.02 0.03 -0.04 2.02 1.94 1x31A1 PRO 451 HG2 0.29 -0.01 0.08 -0.04 2.03 2.34 1x31A1 PRO 451 HG3 0.29 0.11 0.04 -0.04 2.03 2.42 1x31A1 PRO 451 HD2 0.02 0.08 0.16 -0.04 3.68 3.90 1x31A1 PRO 451 HD3 0.07 0.43 0.38 -0.04 3.65 4.49 1x31A1 GLN 452 H -0.08 0.08 0.22 -0.55 8.47 8.15 1x31A1 GLN 452 HA -0.09 0.24 0.92 -0.75 4.36 4.68 1x31A1 GLN 452 HB2 -0.05 -0.11 0.10 -0.04 2.15 2.05 1x31A1 GLN 452 HB3 -0.06 0.03 -0.00 -0.04 2.02 1.95 1x31A1 GLN 452 HG2 -0.02 0.07 -0.01 -0.04 2.40 2.40 1x31A1 GLN 452 HG3 -0.02 0.01 -0.01 -0.04 2.39 2.33 1x31A1 GLN 452 HE21 -0.03 -0.08 -0.10 -0.04 6.97 6.72 1x31A1 GLN 452 HE22 -0.03 0.55 -0.25 -0.04 7.69 7.92 1x31A1 ALA 453 H -0.10 0.33 0.20 -0.55 8.40 8.29 1x31A1 ALA 453 HA -0.12 0.16 0.75 -0.75 4.34 4.37 1x31A1 ALA 453 HB3 -0.16 -0.01 -0.06 -0.04 1.41 1.14 1x31A1 LEU 454 H -0.08 0.15 0.14 -0.55 8.37 8.04 1x31A1 LEU 454 HA -0.05 0.06 0.45 -0.75 4.35 4.05 1x31A1 LEU 454 HB2 -0.05 -0.02 0.07 -0.04 1.64 1.60 1x31A1 LEU 454 HB3 -0.04 0.11 0.07 -0.04 1.64 1.74 1x31A1 LEU 454 HG -0.05 -0.07 0.08 -0.04 1.64 1.57 1x31A1 LEU 454 HD13 -0.03 0.03 0.04 -0.04 0.93 0.92 1x31A1 LEU 454 HD23 -0.04 0.01 0.01 -0.04 0.89 0.83 1x31A1 ALA 455 H -0.04 0.13 0.19 -0.55 8.40 8.13 1x31A1 ALA 455 HA -0.05 -0.02 0.54 -0.75 4.34 4.06 1x31A1 ALA 455 HB3 -0.04 0.02 0.09 -0.04 1.41 1.45 1x31A1 VAL 456 H -0.05 0.07 0.01 -0.55 8.24 7.73 1x31A1 VAL 456 HA -0.04 0.24 0.74 -0.75 4.13 4.32 1x31A1 VAL 456 HB -0.05 -0.19 0.18 -0.04 2.12 2.02 1x31A1 VAL 456 HG13 -0.03 0.02 -0.03 -0.04 0.97 0.89 1x31A1 VAL 456 HG23 -0.05 0.04 -0.17 -0.04 0.95 0.74 1x31A1 PRO 457 HA -0.03 -0.06 0.43 -0.51 4.44 4.27 1x31A1 PRO 457 HB2 -0.03 0.01 0.00 -0.04 2.28 2.23 1x31A1 PRO 457 HB3 -0.03 0.07 0.08 -0.04 2.02 2.10 1x31A1 PRO 457 HG2 -0.03 0.08 0.01 -0.04 2.03 2.05 1x31A1 PRO 457 HG3 -0.03 0.01 -0.00 -0.04 2.03 1.96 1x31A1 PRO 457 HD2 -0.03 0.11 0.06 -0.04 3.68 3.78 1x31A1 PRO 457 HD3 -0.03 0.23 -0.41 -0.04 3.65 3.39 1x31A1 ALA 458 H -0.03 0.06 0.19 -0.55 8.40 8.07 1x31A1 ALA 458 HA -0.02 0.03 0.51 -0.75 4.34 4.11 1x31A1 ALA 458 HB3 -0.03 0.02 0.12 -0.04 1.41 1.47 1x31A1 GLY 459 H -0.00 0.11 0.21 -0.55 8.43 8.21 1x31A1 GLY 459 HA2 -0.01 0.20 0.86 -0.51 4.01 4.55 1x31A1 GLY 459 HA3 0.00 -0.08 0.38 -0.51 4.01 3.80 1x31A1 GLU 460 H 0.01 0.04 0.17 -0.55 8.60 8.27 1x31A1 GLU 460 HA 0.02 0.16 0.52 -0.75 4.29 4.24 1x31A1 GLU 460 HB2 0.02 0.02 0.11 -0.04 2.09 2.21 1x31A1 GLU 460 HB3 0.02 -0.09 0.12 -0.04 1.99 1.99 1x31A1 GLU 460 HG2 0.04 0.05 -0.41 -0.04 2.34 1.98 1x31A1 GLU 460 HG3 0.05 0.09 0.00 -0.04 2.34 2.44 1x31A1 THR 461 H 0.08 0.34 0.23 -0.55 8.28 8.38 1x31A1 THR 461 HA 0.05 0.19 0.96 -0.75 4.39 4.84 1x31A1 THR 461 HB 0.15 0.17 0.19 -0.04 4.32 4.79 1x31A1 THR 461 HG23 0.08 0.01 -0.20 -0.04 1.22 1.08 1x31A1 ARG 462 H -0.02 0.49 0.21 -0.55 8.46 8.59 1x31A1 ARG 462 HA -0.08 0.19 0.83 -0.75 4.34 4.52 1x31A1 ARG 462 HB2 -0.04 -0.13 -0.00 -0.04 1.90 1.69 1x31A1 ARG 462 HB3 -0.08 -0.07 0.06 -0.04 1.80 1.68 1x31A1 ARG 462 HG2 -0.15 0.17 -0.44 -0.04 1.67 1.20 1x31A1 ARG 462 HG3 -0.08 -0.02 0.01 -0.04 1.67 1.54 1x31A1 ARG 462 HD2 -0.04 -0.07 -0.12 -0.04 3.22 2.95 1x31A1 ARG 462 HD3 -0.07 -0.06 -0.19 -0.04 3.22 2.86 1x31A1 PRO 463 HA -0.76 0.09 0.54 -0.51 4.44 3.80 1x31A1 PRO 463 HB2 -0.47 0.00 0.05 -0.04 2.28 1.82 1x31A1 PRO 463 HB3 -0.67 0.03 0.08 -0.04 2.02 1.43 1x31A1 PRO 463 HG2 -0.22 0.03 0.20 -0.04 2.03 2.00 1x31A1 PRO 463 HG3 -0.32 0.03 0.13 -0.04 2.03 1.83 1x31A1 PRO 463 HD2 -0.21 0.02 0.27 -0.04 3.68 3.72 1x31A1 PRO 463 HD3 -0.73 0.25 0.25 -0.04 3.65 3.37 1x31A1 VAL 464 H -0.78 0.26 0.09 -0.55 8.24 7.26 1x31A1 VAL 464 HA -0.25 0.18 0.75 -0.75 4.13 4.06 1x31A1 VAL 464 HB -0.18 -0.03 0.17 -0.04 2.12 2.04 1x31A1 VAL 464 HG13 -0.02 -0.00 -0.16 -0.04 0.97 0.75 1x31A1 VAL 464 HG23 -0.14 0.05 -0.24 -0.04 0.95 0.57 1x31A1 TRP 465 H -0.14 0.22 -0.04 -0.55 7.97 7.46 1x31A1 TRP 465 HA 0.08 0.13 0.68 -0.75 4.62 4.76 1x31A1 TRP 465 HB2 0.03 0.08 0.01 -0.04 3.23 3.31 1x31A1 TRP 465 HB3 0.04 -0.08 -0.11 -0.04 3.23 3.05 1x31A1 TRP 465 HD1 0.00 0.09 -0.02 -0.04 7.22 7.26 1x31A1 TRP 465 HE1 0.06 0.03 -0.01 -0.04 10.20 10.25 1x31A1 TRP 465 HE3 0.11 0.02 0.03 -0.04 7.59 7.72 1x31A1 TRP 465 HZ2 0.58 -0.03 -0.01 -0.04 7.44 7.94 1x31A1 TRP 465 HZ3 0.19 -0.05 -0.08 -0.04 7.13 7.15 1x31A1 TRP 465 HH2 0.40 0.23 0.04 -0.04 7.19 7.82 1x31A1 LEU 466 H 0.16 0.11 -0.18 -0.55 8.37 7.92 1x31A1 LEU 466 HA 0.23 0.16 0.65 -0.75 4.35 4.64 1x31A1 LEU 466 HB2 0.16 0.07 -0.25 -0.04 1.64 1.58 1x31A1 LEU 466 HB3 0.13 -0.03 -0.02 -0.04 1.64 1.67 1x31A1 LEU 466 HG 0.07 0.01 -0.28 -0.04 1.64 1.40 1x31A1 LEU 466 HD13 0.17 0.02 -0.09 -0.04 0.93 0.99 1x31A1 LEU 466 HD23 -0.10 -0.02 -0.06 -0.04 0.89 0.67 1x31A1 VAL 467 H 0.27 0.62 0.19 -0.55 8.24 8.78 1x31A1 VAL 467 HA 0.14 0.10 0.60 -0.75 4.13 4.22 1x31A1 VAL 467 HB 0.27 -0.09 0.23 -0.04 2.12 2.49 1x31A1 VAL 467 HG13 0.10 0.09 -0.08 -0.04 0.97 1.04 1x31A1 VAL 467 HG23 0.10 -0.00 -0.08 -0.04 0.95 0.92 1x31A1 PRO 468 HA 0.38 0.01 0.40 -0.51 4.44 4.71 1x31A1 PRO 468 HB2 0.11 -0.02 -0.05 -0.04 2.28 2.28 1x31A1 PRO 468 HB3 0.15 0.01 0.10 -0.04 2.02 2.24 1x31A1 PRO 468 HG2 0.08 0.23 0.09 -0.04 2.03 2.39 1x31A1 PRO 468 HG3 0.11 0.06 0.11 -0.04 2.03 2.26 1x31A1 PRO 468 HD2 0.10 0.03 0.12 -0.04 3.68 3.89 1x31A1 PRO 468 HD3 0.11 0.20 0.31 -0.04 3.65 4.24 1x31A1 SER 469 H 0.15 0.16 0.20 -0.55 8.46 8.41 1x31A1 SER 469 HA 0.11 0.13 0.69 -0.75 4.49 4.67 1x31A1 SER 469 HB2 -0.59 0.14 0.14 -0.04 3.95 3.60 1x31A1 SER 469 HB3 -0.36 0.23 0.22 -0.04 3.93 3.98 1x31A1 LEU 470 H 0.03 0.20 0.18 -0.55 8.37 8.23 1x31A1 LEU 470 HA 0.00 0.16 0.43 -0.75 4.35 4.18 1x31A1 LEU 470 HB2 0.01 -0.03 0.06 -0.04 1.64 1.63 1x31A1 LEU 470 HB3 -0.00 -0.00 0.07 -0.04 1.64 1.67 1x31A1 LEU 470 HG 0.03 0.08 -0.03 -0.04 1.64 1.68 1x31A1 LEU 470 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.77 1x31A1 LEU 470 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 1x31A1 SER 471 H -0.11 -0.01 -0.38 -0.55 8.46 7.41 1x31A1 SER 471 HA -0.13 0.24 0.82 -0.75 4.49 4.67 1x31A1 SER 471 HB2 -0.19 -0.01 0.01 -0.04 3.95 3.72 1x31A1 SER 471 HB3 -0.23 -0.01 0.07 -0.04 3.93 3.73 1x31A1 GLY 472 H -0.21 0.34 -0.13 -0.55 8.43 7.89 1x31A1 GLY 472 HA2 -0.11 0.07 0.26 -0.51 4.01 3.73 1x31A1 GLY 472 HA3 -0.39 0.09 0.70 -0.51 4.01 3.90 1x31A1 ASP 473 H 0.09 0.12 0.16 -0.55 8.40 8.23 1x31A1 ASP 473 HA 0.34 0.24 0.92 -0.75 4.63 5.37 1x31A1 ASP 473 HB2 0.08 -0.02 0.05 -0.04 2.71 2.78 1x31A1 ASP 473 HB3 0.07 0.06 0.12 -0.04 2.70 2.91 1x31A1 ASP 474 H 0.33 -0.00 -0.03 -0.55 8.40 8.15 1x31A1 ASP 474 HA 0.09 0.15 0.48 -0.75 4.63 4.60 1x31A1 ASP 474 HB2 0.12 0.07 0.10 -0.04 2.71 2.95 1x31A1 ASP 474 HB3 0.12 -0.03 0.02 -0.04 2.70 2.78 1x31A1 ALA 475 H 0.02 0.20 0.14 -0.55 8.40 8.22 1x31A1 ALA 475 HA 0.10 0.11 0.25 -0.75 4.34 4.05 1x31A1 ALA 475 HB3 -0.03 0.03 0.06 -0.04 1.41 1.44 1x31A1 VAL 476 H -0.10 0.09 -0.29 -0.55 8.24 7.39 1x31A1 VAL 476 HA -0.12 0.07 0.29 -0.75 4.13 3.61 1x31A1 VAL 476 HB -0.16 0.01 0.05 -0.04 2.12 1.97 1x31A1 VAL 476 HG13 -0.65 0.00 -0.19 -0.04 0.97 0.10 1x31A1 VAL 476 HG23 -0.13 0.01 0.00 -0.04 0.95 0.79 1x31A1 HIS 477 H -0.15 0.51 -0.46 -0.55 8.41 7.77 1x31A1 HIS 477 HA -0.09 0.09 0.46 -0.75 4.63 4.33 1x31A1 HIS 477 HB2 -0.29 0.21 -0.14 -0.04 3.26 3.01 1x31A1 HIS 477 HB3 -0.26 -0.11 0.06 -0.04 3.20 2.85 1x31A1 HIS 477 HD2 0.04 -0.20 -0.17 -0.04 6.97 6.59 1x31A1 HIS 477 HE1 0.01 0.03 -0.07 -0.04 7.75 7.68 1x31A1 TYR 478 H 0.01 0.62 -0.46 -0.55 8.29 7.91 1x31A1 TYR 478 HA -0.14 0.17 0.90 -0.75 4.56 4.73 1x31A1 TYR 478 HB2 -0.16 0.14 -0.00 -0.04 3.06 3.00 1x31A1 TYR 478 HB3 -0.27 -0.17 0.13 -0.04 2.98 2.63 1x31A1 TYR 478 HD2 -0.65 0.00 -0.18 -0.04 7.15 6.28 1x31A1 TYR 478 HE2 -0.08 0.06 -0.18 -0.04 6.85 6.61 1x31A1 LYS 479 H -0.20 0.39 -0.18 -0.55 8.42 7.89 1x31A1 LYS 479 HA -0.30 -0.00 0.50 -0.75 4.32 3.76 1x31A1 LYS 479 HB2 -0.75 0.07 0.04 -0.04 1.87 1.19 1x31A1 LYS 479 HB3 -0.66 0.03 0.11 -0.04 1.79 1.22 1x31A1 LYS 479 HG2 -0.21 -0.03 0.00 -0.04 1.46 1.18 1x31A1 LYS 479 HG3 -0.19 -0.01 0.03 -0.04 1.46 1.25 1x31A1 LYS 479 HD2 -0.14 -0.07 0.05 -0.04 1.69 1.49 1x31A1 LYS 479 HD3 -0.19 0.12 0.09 -0.04 1.68 1.67 1x31A1 LYS 479 HE2 -0.26 -0.00 0.01 -0.04 2.99 2.70 1x31A1 LYS 479 HE3 -0.15 -0.01 0.01 -0.04 2.99 2.79 1x31A1 PHE 480 H -0.04 0.10 -0.42 -0.55 8.34 7.42 1x31A1 PHE 480 HA -0.45 0.28 0.78 -0.75 4.62 4.48 1x31A1 PHE 480 HB2 0.03 0.03 0.06 -0.04 3.15 3.23 1x31A1 PHE 480 HB3 0.08 -0.07 0.24 -0.04 3.06 3.27 1x31A1 PHE 480 HD2 0.09 -0.00 -0.02 -0.04 7.28 7.31 1x31A1 PHE 480 HE2 0.06 0.03 -0.03 -0.04 7.38 7.40 1x31A1 PHE 480 HZ 0.03 0.03 -0.03 -0.04 7.32 7.31 1x31A1 HIS 481 H 0.02 0.25 -0.32 -0.55 8.41 7.82 1x31A1 HIS 481 HA 0.00 0.35 0.49 -0.75 4.63 4.72 1x31A1 HIS 481 HB2 0.08 -0.04 0.20 -0.04 3.26 3.46 1x31A1 HIS 481 HB3 0.09 0.06 -0.03 -0.04 3.20 3.28 1x31A1 HIS 481 HD2 0.26 0.10 -0.20 -0.04 6.97 7.08 1x31A1 HIS 481 HE1 -0.13 0.02 0.05 -0.04 7.75 7.65 1x31A1 PHE 482 H 0.12 0.23 -0.07 -0.55 8.34 8.06 1x31A1 PHE 482 HA 0.03 0.09 0.47 -0.75 4.62 4.46 1x31A1 PHE 482 HB2 -0.08 0.03 -0.06 -0.04 3.15 3.00 1x31A1 PHE 482 HB3 -0.05 -0.07 -0.24 -0.04 3.06 2.67 1x31A1 PHE 482 HD2 -0.00 -0.01 -0.18 -0.04 7.28 7.04 1x31A1 PHE 482 HE2 0.12 0.03 -0.06 -0.04 7.38 7.43 1x31A1 PHE 482 HZ 0.19 0.05 -0.02 -0.04 7.32 7.50 1x31A1 VAL 483 H 0.11 0.62 0.35 -0.55 8.24 8.78 1x31A1 VAL 483 HA 0.10 0.21 0.76 -0.75 4.13 4.45 1x31A1 VAL 483 HB 0.06 -0.02 -0.12 -0.04 2.12 2.00 1x31A1 VAL 483 HG13 0.07 -0.01 -0.17 -0.04 0.97 0.81 1x31A1 VAL 483 HG23 0.07 0.03 -0.22 -0.04 0.95 0.79 1x31A1 ASP 484 H 0.12 0.46 0.08 -0.55 8.40 8.51 1x31A1 ASP 484 HA 0.04 0.12 0.81 -0.75 4.63 4.84 1x31A1 ASP 484 HB2 0.05 0.09 -0.04 -0.04 2.71 2.77 1x31A1 ASP 484 HB3 0.07 0.04 0.15 -0.04 2.70 2.92 1x31A1 LEU 485 H -0.07 0.23 -0.06 -0.55 8.37 7.93 1x31A1 LEU 485 HA -0.11 0.13 0.37 -0.75 4.35 3.98 1x31A1 LEU 485 HB2 -0.25 -0.11 0.08 -0.04 1.64 1.32 1x31A1 LEU 485 HB3 -0.29 0.12 -0.04 -0.04 1.64 1.39 1x31A1 LEU 485 HG -0.23 -0.03 -0.09 -0.04 1.64 1.24 1x31A1 LEU 485 HD13 -0.96 0.02 0.00 -0.04 0.93 -0.04 1x31A1 LEU 485 HD23 -0.34 0.05 -0.05 -0.04 0.89 0.51 1x31A1 GLN 486 H -0.06 0.01 -0.04 -0.55 8.47 7.83 1x31A1 GLN 486 HA -0.08 0.19 0.40 -0.75 4.36 4.11 1x31A1 GLN 486 HB2 -0.05 0.07 0.21 -0.04 2.15 2.34 1x31A1 GLN 486 HB3 -0.02 -0.17 0.10 -0.04 2.02 1.89 1x31A1 GLN 486 HG2 -0.04 0.04 -0.01 -0.04 2.40 2.35 1x31A1 GLN 486 HG3 -0.06 0.11 0.16 -0.04 2.39 2.55 1x31A1 GLN 486 HE21 -0.02 0.02 -0.01 -0.04 6.97 6.91 1x31A1 GLN 486 HE22 -0.04 0.23 0.18 -0.04 7.69 8.02 1x31A1 ARG 487 H 0.03 -0.07 -0.31 -0.55 8.46 7.56 1x31A1 ARG 487 HA 0.13 0.21 0.58 -0.75 4.34 4.49 1x31A1 ARG 487 HB2 0.08 -0.12 -0.02 -0.04 1.90 1.79 1x31A1 ARG 487 HB3 0.11 0.19 0.03 -0.04 1.80 2.10 1x31A1 ARG 487 HG2 0.04 -0.27 0.01 -0.04 1.67 1.40 1x31A1 ARG 487 HG3 0.05 0.16 0.01 -0.04 1.67 1.85 1x31A1 ARG 487 HD2 0.08 0.03 -0.11 -0.04 3.22 3.18 1x31A1 ARG 487 HD3 0.05 -0.03 -0.15 -0.04 3.22 3.05 1x31A1 ASP 488 H 0.07 0.30 -0.51 -0.55 8.40 7.72 1x31A1 ASP 488 HA 0.24 0.02 0.31 -0.75 4.63 4.45 1x31A1 ASP 488 HB2 0.32 0.11 -0.36 -0.04 2.71 2.73 1x31A1 ASP 488 HB3 0.27 0.02 0.29 -0.04 2.70 3.24 1x31A1 GLN 489 H 0.17 0.30 -0.10 -0.55 8.47 8.30 1x31A1 GLN 489 HA 0.06 0.24 0.85 -0.75 4.36 4.76 1x31A1 GLN 489 HB2 0.08 -0.22 0.03 -0.04 2.15 1.99 1x31A1 GLN 489 HB3 0.04 0.02 -0.02 -0.04 2.02 2.02 1x31A1 GLN 489 HG2 0.09 -0.01 -0.30 -0.04 2.40 2.14 1x31A1 GLN 489 HG3 0.05 -0.00 -0.21 -0.04 2.39 2.19 1x31A1 GLN 489 HE21 -0.04 -0.06 0.01 -0.04 6.97 6.83 1x31A1 GLN 489 HE22 0.07 0.30 -0.07 -0.04 7.69 7.94 1x31A1 THR 490 H -0.04 0.17 0.17 -0.55 8.28 8.03 1x31A1 THR 490 HA -0.07 0.15 1.02 -0.75 4.39 4.73 1x31A1 THR 490 HB -0.23 0.02 -0.02 -0.04 4.32 4.05 1x31A1 THR 490 HG23 -0.82 0.10 -0.49 -0.04 1.22 -0.03 1x31A1 VAL 491 H 0.01 0.53 0.27 -0.55 8.24 8.50 1x31A1 VAL 491 HA -0.01 0.06 0.45 -0.75 4.13 3.87 1x31A1 VAL 491 HB 0.05 0.04 0.18 -0.04 2.12 2.34 1x31A1 VAL 491 HG13 -0.21 0.01 -0.09 -0.04 0.97 0.64 1x31A1 VAL 491 HG23 0.11 0.05 0.02 -0.04 0.95 1.09 1x31A1 ALA 492 H -0.05 0.35 -0.13 -0.55 8.40 8.03 1x31A1 ALA 492 HA -0.04 0.08 0.36 -0.75 4.34 3.99 1x31A1 ALA 492 HB3 -0.08 -0.00 -0.19 -0.04 1.41 1.09 1x31A1 ASP 493 H -0.05 0.09 -0.37 -0.55 8.40 7.53 1x31A1 ASP 493 HA 0.01 0.11 0.45 -0.75 4.63 4.44 1x31A1 ASP 493 HB2 0.00 0.10 0.15 -0.04 2.71 2.92 1x31A1 ASP 493 HB3 0.04 0.09 0.05 -0.04 2.70 2.83 1x31A1 VAL 494 H -0.02 0.32 -0.16 -0.55 8.24 7.83 1x31A1 VAL 494 HA -0.01 0.04 0.42 -0.75 4.13 3.83 1x31A1 VAL 494 HB -0.04 0.14 0.14 -0.04 2.12 2.31 1x31A1 VAL 494 HG13 -0.04 -0.00 -0.16 -0.04 0.97 0.72 1x31A1 VAL 494 HG23 0.00 0.02 -0.03 -0.04 0.95 0.90 1x31A1 LEU 495 H -0.06 0.56 -0.16 -0.55 8.37 8.16 1x31A1 LEU 495 HA -0.08 0.05 0.37 -0.75 4.35 3.93 1x31A1 LEU 495 HB2 -0.06 0.07 0.16 -0.04 1.64 1.77 1x31A1 LEU 495 HB3 -0.07 -0.05 0.02 -0.04 1.64 1.49 1x31A1 LEU 495 HG -0.12 0.09 0.03 -0.04 1.64 1.59 1x31A1 LEU 495 HD13 -0.17 -0.04 -0.07 -0.04 0.93 0.61 1x31A1 LEU 495 HD23 -0.11 0.00 0.01 -0.04 0.89 0.75 1x31A1 ARG 496 H -0.04 0.40 -0.32 -0.55 8.46 7.95 1x31A1 ARG 496 HA -0.06 0.02 0.40 -0.75 4.34 3.95 1x31A1 ARG 496 HB2 0.01 0.02 0.11 -0.04 1.90 1.99 1x31A1 ARG 496 HB3 0.10 0.13 0.10 -0.04 1.80 2.10 1x31A1 ARG 496 HG2 0.09 0.00 -0.12 -0.04 1.67 1.61 1x31A1 ARG 496 HG3 0.03 -0.04 0.02 -0.04 1.67 1.64 1x31A1 ARG 496 HD2 0.05 -0.04 -0.02 -0.04 3.22 3.17 1x31A1 ARG 496 HD3 0.23 0.04 -0.04 -0.04 3.22 3.42 1x31A1 ALA 497 H -0.13 0.40 -0.24 -0.55 8.40 7.89 1x31A1 ALA 497 HA -1.06 0.06 0.45 -0.75 4.34 3.03 1x31A1 ALA 497 HB3 -0.24 0.02 0.06 -0.04 1.41 1.21 1x31A1 THR 498 H -0.14 0.52 -0.06 -0.55 8.28 8.05 1x31A1 THR 498 HA -0.12 0.28 0.55 -0.75 4.39 4.35 1x31A1 THR 498 HB -0.08 0.01 0.03 -0.04 4.32 4.24 1x31A1 THR 498 HG23 -0.08 0.03 -0.02 -0.04 1.22 1.12 1x31A1 GLY 499 H -0.13 0.43 -0.33 -0.55 8.43 7.86 1x31A1 GLY 499 HA2 -0.07 0.05 0.49 -0.51 4.01 3.96 1x31A1 GLY 499 HA3 -0.08 0.02 0.31 -0.51 4.01 3.75 1x31A1 ALA 500 H -0.20 0.26 -0.54 -0.55 8.40 7.38 1x31A1 ALA 500 HA -0.09 0.09 0.61 -0.75 4.34 4.20 1x31A1 ALA 500 HB3 -0.22 0.02 0.12 -0.04 1.41 1.29 1x31A1 GLY 501 H -0.11 0.32 -0.48 -0.55 8.43 7.61 1x31A1 GLY 501 HA2 -0.07 0.03 0.22 -0.51 4.01 3.68 1x31A1 GLY 501 HA3 -0.08 0.15 0.84 -0.51 4.01 4.42 1x31A1 MET 502 H -0.15 0.33 0.05 -0.55 8.47 8.15 1x31A1 MET 502 HA -0.04 0.05 0.72 -0.75 4.52 4.50 1x31A1 MET 502 HB2 -0.17 0.17 -0.10 -0.04 2.15 2.01 1x31A1 MET 502 HB3 -0.01 -0.13 -0.15 -0.04 2.03 1.70 1x31A1 MET 502 HG2 -0.37 -0.06 -0.07 -0.04 2.63 2.09 1x31A1 MET 502 HG3 -0.23 0.06 -0.18 -0.04 2.56 2.17 1x31A1 MET 502 HE3 -0.13 -0.00 -0.05 -0.04 2.10 1.88 1x31A1 GLN 503 H 0.06 -0.10 0.22 -0.55 8.47 8.11 1x31A1 GLN 503 HA -0.03 0.25 0.86 -0.75 4.36 4.69 1x31A1 GLN 503 HB2 -0.00 -0.06 0.06 -0.04 2.15 2.11 1x31A1 GLN 503 HB3 -0.03 0.00 -0.01 -0.04 2.02 1.95 1x31A1 GLN 503 HG2 -0.04 0.08 -0.08 -0.04 2.40 2.32 1x31A1 GLN 503 HG3 -0.03 0.05 -0.42 -0.04 2.39 1.96 1x31A1 GLN 503 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.85 1x31A1 GLN 503 HE22 -0.02 0.08 -0.07 -0.04 7.69 7.63 1x31A1 SER 504 H 0.06 -0.06 0.18 -0.55 8.46 8.10 1x31A1 SER 504 HA -0.05 0.22 0.52 -0.75 4.49 4.43 1x31A1 SER 504 HB2 -0.10 0.14 0.15 -0.04 3.95 4.10 1x31A1 SER 504 HB3 -0.19 -0.06 0.16 -0.04 3.93 3.79 1x31A1 VAL 505 H -0.06 0.34 0.19 -0.55 8.24 8.15 1x31A1 VAL 505 HA -0.04 0.09 0.36 -0.75 4.13 3.79 1x31A1 VAL 505 HB -0.07 0.14 0.04 -0.04 2.12 2.20 1x31A1 VAL 505 HG13 -0.08 0.02 -0.21 -0.04 0.97 0.66 1x31A1 VAL 505 HG23 -0.06 -0.00 -0.10 -0.04 0.95 0.74 1x31A1 GLU 506 H -0.09 0.10 -0.24 -0.55 8.60 7.83 1x31A1 GLU 506 HA -0.06 0.11 0.38 -0.75 4.29 3.96 1x31A1 GLU 506 HB2 -0.19 -0.04 0.02 -0.04 2.09 1.84 1x31A1 GLU 506 HB3 -0.10 0.06 -0.02 -0.04 1.99 1.89 1x31A1 GLU 506 HG2 -0.09 0.00 0.01 -0.04 2.34 2.21 1x31A1 GLU 506 HG3 -0.10 0.06 0.01 -0.04 2.34 2.27 1x31A1 HIS 507 H -0.04 0.10 -0.36 -0.55 8.41 7.56 1x31A1 HIS 507 HA 0.01 0.12 0.48 -0.75 4.63 4.48 1x31A1 HIS 507 HB2 -0.03 0.02 0.10 -0.04 3.26 3.32 1x31A1 HIS 507 HB3 -0.03 0.06 -0.09 -0.04 3.20 3.10 1x31A1 HIS 507 HD2 0.00 0.03 -0.04 -0.04 6.97 6.92 1x31A1 HIS 507 HE1 -0.02 0.04 0.01 -0.04 7.75 7.74 1x31A1 ILE 508 H 0.05 0.53 -0.15 -0.55 8.25 8.14 1x31A1 ILE 508 HA 0.04 0.04 0.29 -0.75 4.18 3.80 1x31A1 ILE 508 HB -0.00 0.06 -0.00 -0.04 1.89 1.90 1x31A1 ILE 508 HG12 0.00 0.42 -0.18 -0.04 1.49 1.70 1x31A1 ILE 508 HG13 -0.03 0.02 -0.20 -0.04 1.21 0.95 1x31A1 ILE 508 HG23 -0.00 -0.02 -0.08 -0.04 0.93 0.79 1x31A1 ILE 508 HD13 -0.04 -0.01 -0.33 -0.04 0.88 0.46 1x31A1 LYS 509 H 0.02 0.56 -0.32 -0.55 8.42 8.12 1x31A1 LYS 509 HA 0.02 -0.05 0.37 -0.75 4.32 3.90 1x31A1 LYS 509 HB2 -0.02 -0.02 0.04 -0.04 1.87 1.83 1x31A1 LYS 509 HB3 -0.01 0.08 0.12 -0.04 1.79 1.94 1x31A1 LYS 509 HG2 -0.00 0.01 -0.42 -0.04 1.46 1.01 1x31A1 LYS 509 HG3 -0.01 0.16 -0.13 -0.04 1.46 1.44 1x31A1 LYS 509 HD2 -0.06 -0.05 -0.07 -0.04 1.69 1.48 1x31A1 LYS 509 HD3 -0.04 -0.04 -0.03 -0.04 1.68 1.53 1x31A1 LYS 509 HE2 -0.02 -0.00 -0.13 -0.04 2.99 2.80 1x31A1 LYS 509 HE3 -0.03 0.03 -0.17 -0.04 2.99 2.78 1x31A1 ARG 510 H 0.06 0.39 -0.23 -0.55 8.46 8.13 1x31A1 ARG 510 HA 0.02 0.05 0.40 -0.75 4.34 4.06 1x31A1 ARG 510 HB2 0.09 0.06 0.13 -0.04 1.90 2.14 1x31A1 ARG 510 HB3 0.05 -0.01 0.02 -0.04 1.80 1.81 1x31A1 ARG 510 HG2 0.02 -0.02 -0.01 -0.04 1.67 1.62 1x31A1 ARG 510 HG3 0.02 0.02 0.05 -0.04 1.67 1.72 1x31A1 ARG 510 HD2 0.06 0.01 -0.02 -0.04 3.22 3.23 1x31A1 ARG 510 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.19 1x31A1 TYR 511 H 0.17 0.46 -0.24 -0.55 8.29 8.12 1x31A1 TYR 511 HA -0.02 0.07 0.46 -0.75 4.56 4.31 1x31A1 TYR 511 HB2 -0.03 0.02 0.05 -0.04 3.06 3.07 1x31A1 TYR 511 HB3 -0.02 -0.02 0.09 -0.04 2.98 2.99 1x31A1 TYR 511 HD2 -0.04 0.00 -0.16 -0.04 7.15 6.91 1x31A1 TYR 511 HE2 -0.05 -0.02 -0.08 -0.04 6.85 6.66 1x31A1 THR 512 H 0.13 0.51 -0.06 -0.55 8.28 8.32 1x31A1 THR 512 HA 0.03 0.17 0.65 -0.75 4.39 4.48 1x31A1 THR 512 HB 0.05 -0.12 -0.00 -0.04 4.32 4.20 1x31A1 THR 512 HG23 0.13 0.01 -0.12 -0.04 1.22 1.19 1x31A1 SER 513 H 0.02 0.55 -0.12 -0.55 8.46 8.37 1x31A1 SER 513 HA 0.01 0.11 0.24 -0.75 4.49 4.09 1x31A1 SER 513 HB2 0.01 -0.08 0.11 -0.04 3.95 3.95 1x31A1 SER 513 HB3 -0.03 0.09 -0.24 -0.04 3.93 3.70 1x31A1 ILE 514 H 0.03 0.10 -0.21 -0.55 8.25 7.62 1x31A1 ILE 514 HA 0.04 -0.10 0.32 -0.75 4.18 3.69 1x31A1 ILE 514 HB 0.03 0.08 0.01 -0.04 1.89 1.96 1x31A1 ILE 514 HG12 0.05 -0.13 -0.09 -0.04 1.49 1.28 1x31A1 ILE 514 HG13 0.04 0.09 -0.15 -0.04 1.21 1.15 1x31A1 ILE 514 HG23 0.03 -0.03 -0.28 -0.04 0.93 0.61 1x31A1 ILE 514 HD13 0.03 0.02 -0.14 -0.04 0.88 0.75 1x31A1 SER 515 H 0.03 -0.01 0.17 -0.55 8.46 8.10 1x31A1 SER 515 HA 0.02 -0.27 0.34 -0.75 4.49 3.82 1x31A1 SER 515 HB2 -0.01 -0.02 0.02 -0.04 3.95 3.90 1x31A1 SER 515 HB3 0.00 -0.07 -0.32 -0.04 3.93 3.50 1x31A1 THR 516 H 0.02 0.34 -0.14 -0.55 8.28 7.95 1x31A1 THR 516 HA 0.00 0.25 0.78 -0.75 4.39 4.67 1x31A1 THR 516 HB 0.01 0.00 0.11 -0.04 4.32 4.41 1x31A1 THR 516 HG23 0.00 0.02 -0.29 -0.04 1.22 0.91 1x31A1 ALA 517 H 0.02 -0.20 -0.15 -0.55 8.40 7.52 1x31A1 ALA 517 HA 0.01 0.30 0.52 -0.75 4.34 4.41 1x31A1 ALA 517 HB3 0.00 -0.04 0.10 -0.04 1.41 1.43 1x31A1 ASN 518 H -0.01 0.18 0.15 -0.55 8.53 8.30 1x31A1 ASN 518 HA -0.01 0.22 0.41 -0.75 4.76 4.62 1x31A1 ASN 518 HB2 -0.02 0.08 0.14 -0.04 2.88 3.04 1x31A1 ASN 518 HB3 -0.02 -0.02 0.15 -0.04 2.79 2.87 1x31A1 ASN 518 HD21 -0.02 -0.04 -0.09 -0.04 7.03 6.84 1x31A1 ASN 518 HD22 -0.02 0.09 0.06 -0.04 7.74 7.83 1x31A1 ASP 519 H -0.01 -0.14 -0.48 -0.55 8.40 7.22 1x31A1 ASP 519 HA -0.03 0.33 0.73 -0.75 4.63 4.91 1x31A1 ASP 519 HB2 -0.01 -0.02 0.04 -0.04 2.71 2.68 1x31A1 ASP 519 HB3 -0.01 0.21 -0.09 -0.04 2.70 2.77 1x31A1 GLN 520 H 0.01 0.44 -0.38 -0.55 8.47 7.98 1x31A1 GLN 520 HA 0.02 0.22 0.23 -0.75 4.36 4.07 1x31A1 GLN 520 HB2 0.04 0.09 -0.22 -0.04 2.15 2.01 1x31A1 GLN 520 HB3 0.05 -0.00 0.17 -0.04 2.02 2.20 1x31A1 GLN 520 HG2 0.01 0.02 -0.15 -0.04 2.40 2.23 1x31A1 GLN 520 HG3 0.02 0.10 -0.10 -0.04 2.39 2.37 1x31A1 GLN 520 HE21 0.01 -0.05 -0.02 -0.04 6.97 6.87 1x31A1 GLN 520 HE22 0.01 0.35 -0.16 -0.04 7.69 7.85 1x31A1 GLY 521 H 0.03 -0.12 -0.18 -0.55 8.43 7.62 1x31A1 GLY 521 HA2 0.05 -0.20 0.36 -0.51 4.01 3.71 1x31A1 GLY 521 HA3 0.04 0.20 0.41 -0.51 4.01 4.15 1x31A1 LYS 522 H 0.08 0.47 -0.27 -0.55 8.42 8.15 1x31A1 LYS 522 HA 0.29 0.12 0.43 -0.75 4.32 4.40 1x31A1 LYS 522 HB2 0.01 0.02 0.16 -0.04 1.87 2.02 1x31A1 LYS 522 HB3 -0.04 -0.11 0.07 -0.04 1.79 1.66 1x31A1 LYS 522 HG2 0.31 -0.09 0.07 -0.04 1.46 1.71 1x31A1 LYS 522 HG3 0.12 0.31 0.08 -0.04 1.46 1.93 1x31A1 LYS 522 HD2 -0.11 0.09 0.01 -0.04 1.69 1.65 1x31A1 LYS 522 HD3 -0.11 -0.21 -0.07 -0.04 1.68 1.25 1x31A1 LYS 522 HE2 -0.56 -0.12 -0.04 -0.04 2.99 2.24 1x31A1 LYS 522 HE3 -0.52 -0.08 0.02 -0.04 2.99 2.36 1x31A1 THR 523 H 0.09 -0.06 -0.20 -0.55 8.28 7.56 1x31A1 THR 523 HA 0.16 0.35 1.07 -0.75 4.39 5.22 1x31A1 THR 523 HB 0.22 0.04 0.15 -0.04 4.32 4.69 1x31A1 THR 523 HG23 0.17 0.03 -0.08 -0.04 1.22 1.30 1x31A1 SER 524 H 0.09 -0.08 -0.15 -0.55 8.46 7.77 1x31A1 SER 524 HA 0.10 0.39 1.05 -0.75 4.49 5.28 1x31A1 SER 524 HB2 0.06 0.11 0.04 -0.04 3.95 4.12 1x31A1 SER 524 HB3 0.05 -0.12 0.15 -0.04 3.93 3.96 1x31A1 GLY 525 H 0.11 0.54 0.12 -0.55 8.43 8.66 1x31A1 GLY 525 HA2 0.03 0.07 0.34 -0.51 4.01 3.94 1x31A1 GLY 525 HA3 0.06 0.19 0.37 -0.51 4.01 4.12 1x31A1 VAL 526 H 0.19 0.19 -0.05 -0.55 8.24 8.02 1x31A1 VAL 526 HA 0.19 0.12 0.48 -0.75 4.13 4.16 1x31A1 VAL 526 HB 0.32 0.04 0.00 -0.04 2.12 2.45 1x31A1 VAL 526 HG13 0.42 0.02 -0.04 -0.04 0.97 1.33 1x31A1 VAL 526 HG23 0.36 0.01 0.03 -0.04 0.95 1.30 1x31A1 ALA 527 H 0.20 0.08 -0.36 -0.55 8.40 7.77 1x31A1 ALA 527 HA 0.34 0.10 0.36 -0.75 4.34 4.39 1x31A1 ALA 527 HB3 0.19 0.05 0.07 -0.04 1.41 1.67 1x31A1 ALA 528 H 0.09 0.46 -0.39 -0.55 8.40 8.01 1x31A1 ALA 528 HA 0.05 -0.01 0.38 -0.75 4.34 4.01 1x31A1 ALA 528 HB3 0.03 0.04 0.03 -0.04 1.41 1.47 1x31A1 ILE 529 H 0.01 0.32 -0.22 -0.55 8.25 7.80 1x31A1 ILE 529 HA -0.09 0.04 0.42 -0.75 4.18 3.79 1x31A1 ILE 529 HB -0.07 0.10 0.14 -0.04 1.89 2.02 1x31A1 ILE 529 HG12 0.03 0.27 0.19 -0.04 1.49 1.94 1x31A1 ILE 529 HG13 0.09 -0.09 -0.04 -0.04 1.21 1.12 1x31A1 ILE 529 HG23 -0.10 -0.02 -0.07 -0.04 0.93 0.70 1x31A1 ILE 529 HD13 -0.06 0.03 0.01 -0.04 0.88 0.81 1x31A1 GLY 530 H -0.18 0.55 -0.18 -0.55 8.43 8.06 1x31A1 GLY 530 HA2 -0.88 0.00 0.41 -0.51 4.01 3.03 1x31A1 GLY 530 HA3 -0.42 0.08 0.31 -0.51 4.01 3.47 1x31A1 VAL 531 H 0.01 0.37 -0.21 -0.55 8.24 7.86 1x31A1 VAL 531 HA 0.06 0.08 0.43 -0.75 4.13 3.95 1x31A1 VAL 531 HB 0.02 0.07 0.15 -0.04 2.12 2.32 1x31A1 VAL 531 HG13 -0.01 -0.03 -0.11 -0.04 0.97 0.77 1x31A1 VAL 531 HG23 0.12 0.05 0.04 -0.04 0.95 1.12 1x31A1 ILE 532 H -0.06 0.57 -0.12 -0.55 8.25 8.09 1x31A1 ILE 532 HA -0.06 0.01 0.34 -0.75 4.18 3.71 1x31A1 ILE 532 HB -0.10 0.12 0.13 -0.04 1.89 2.00 1x31A1 ILE 532 HG12 -0.04 -0.06 -0.02 -0.04 1.49 1.32 1x31A1 ILE 532 HG13 -0.04 0.26 0.10 -0.04 1.21 1.49 1x31A1 ILE 532 HG23 -0.07 -0.01 -0.12 -0.04 0.93 0.69 1x31A1 ILE 532 HD13 -0.04 -0.03 -0.10 -0.04 0.88 0.67 1x31A1 ALA 533 H -0.17 0.46 -0.27 -0.55 8.40 7.88 1x31A1 ALA 533 HA -0.12 -0.02 0.35 -0.75 4.34 3.80 1x31A1 ALA 533 HB3 -0.26 0.07 -0.01 -0.04 1.41 1.16 1x31A1 ALA 534 H -0.06 0.43 -0.23 -0.55 8.40 8.00 1x31A1 ALA 534 HA 0.01 0.04 0.40 -0.75 4.34 4.04 1x31A1 ALA 534 HB3 0.06 0.01 0.08 -0.04 1.41 1.52 1x31A1 VAL 535 H -0.05 0.64 -0.09 -0.55 8.24 8.19 1x31A1 VAL 535 HA -0.08 0.02 0.41 -0.75 4.13 3.74 1x31A1 VAL 535 HB -0.07 0.07 0.10 -0.04 2.12 2.18 1x31A1 VAL 535 HG13 -0.08 -0.02 -0.17 -0.04 0.97 0.66 1x31A1 VAL 535 HG23 -0.11 -0.02 -0.00 -0.04 0.95 0.77 1x31A1 LEU 536 H -0.06 0.51 -0.24 -0.55 8.37 8.03 1x31A1 LEU 536 HA -0.05 0.13 0.69 -0.75 4.35 4.37 1x31A1 LEU 536 HB2 -0.06 0.01 0.05 -0.04 1.64 1.59 1x31A1 LEU 536 HB3 -0.05 -0.07 0.12 -0.04 1.64 1.60 1x31A1 LEU 536 HG -0.06 0.06 0.03 -0.04 1.64 1.63 1x31A1 LEU 536 HD13 -0.06 -0.03 0.01 -0.04 0.93 0.81 1x31A1 LEU 536 HD23 -0.06 0.01 -0.04 -0.04 0.89 0.76 1x31A1 GLY 537 H -0.04 0.32 -0.56 -0.55 8.43 7.60 1x31A1 GLY 537 HA2 -0.02 0.05 0.28 -0.51 4.01 3.80 1x31A1 GLY 537 HA3 -0.03 -0.03 0.35 -0.51 4.01 3.80 1x31A1 ILE 538 H -0.06 0.62 -0.04 -0.55 8.25 8.22 1x31A1 ILE 538 HA -0.05 0.10 0.80 -0.75 4.18 4.28 1x31A1 ILE 538 HB -0.10 -0.03 -0.01 -0.04 1.89 1.70 1x31A1 ILE 538 HG12 -0.05 0.00 -0.11 -0.04 1.49 1.29 1x31A1 ILE 538 HG13 -0.06 0.13 -0.32 -0.04 1.21 0.92 1x31A1 ILE 538 HG23 -0.11 -0.05 -0.20 -0.04 0.93 0.53 1x31A1 ILE 538 HD13 -0.07 -0.01 -0.11 -0.04 0.88 0.65 1x31A1 GLU 539 H -0.05 0.09 0.12 -0.55 8.60 8.22 1x31A1 GLU 539 HA -0.02 0.21 0.59 -0.75 4.29 4.31 1x31A1 GLU 539 HB2 -0.02 -0.07 0.12 -0.04 2.09 2.07 1x31A1 GLU 539 HB3 0.01 -0.01 0.02 -0.04 1.99 1.97 1x31A1 GLU 539 HG2 -0.01 0.06 0.02 -0.04 2.34 2.36 1x31A1 GLU 539 HG3 0.00 -0.02 0.02 -0.04 2.34 2.30 1x31A1 ASN 540 H -0.10 0.09 0.03 -0.55 8.53 8.00 1x31A1 ASN 540 HA -0.26 0.28 0.85 -0.75 4.76 4.88 1x31A1 ASN 540 HB2 -0.07 0.07 0.05 -0.04 2.88 2.89 1x31A1 ASN 540 HB3 -0.11 -0.00 0.17 -0.04 2.79 2.81 1x31A1 ASN 540 HD21 0.01 0.02 -0.02 -0.04 7.03 6.99 1x31A1 ASN 540 HD22 -0.02 0.07 -0.02 -0.04 7.74 7.73 1x31A1 PRO 541 HA -0.47 0.13 0.31 -0.51 4.44 3.91 1x31A1 PRO 541 HB2 -2.26 -0.04 -0.07 -0.04 2.28 -0.13 1x31A1 PRO 541 HB3 -0.97 0.06 -0.04 -0.04 2.02 1.02 1x31A1 PRO 541 HG2 -1.10 0.05 0.00 -0.04 2.03 0.94 1x31A1 PRO 541 HG3 -0.80 0.12 -0.03 -0.04 2.03 1.29 1x31A1 PRO 541 HD2 -1.29 0.01 0.18 -0.04 3.68 2.54 1x31A1 PRO 541 HD3 -0.41 0.58 0.29 -0.04 3.65 4.07 1x31A1 ALA 542 H -0.63 0.09 -0.48 -0.55 8.40 6.83 1x31A1 ALA 542 HA 0.20 0.05 0.34 -0.75 4.34 4.17 1x31A1 ALA 542 HB3 0.05 0.01 -0.00 -0.04 1.41 1.43 1x31A1 GLN 543 H -0.16 0.63 -0.32 -0.55 8.47 8.07 1x31A1 GLN 543 HA -0.04 0.05 0.42 -0.75 4.36 4.03 1x31A1 GLN 543 HB2 -0.11 0.12 0.06 -0.04 2.15 2.19 1x31A1 GLN 543 HB3 -0.06 0.01 0.01 -0.04 2.02 1.93 1x31A1 GLN 543 HG2 -0.04 0.00 0.03 -0.04 2.40 2.35 1x31A1 GLN 543 HG3 -0.09 -0.10 0.10 -0.04 2.39 2.27 1x31A1 GLN 543 HE21 -0.04 0.02 0.03 -0.04 6.97 6.94 1x31A1 GLN 543 HE22 -0.04 0.04 0.02 -0.04 7.69 7.67 1x31A1 ILE 544 H -0.12 0.19 -0.31 -0.55 8.25 7.46 1x31A1 ILE 544 HA -0.07 0.05 0.56 -0.75 4.18 3.97 1x31A1 ILE 544 HB -0.12 0.13 0.18 -0.04 1.89 2.04 1x31A1 ILE 544 HG12 -0.10 0.03 -0.07 -0.04 1.49 1.31 1x31A1 ILE 544 HG13 -0.14 -0.08 -0.08 -0.04 1.21 0.87 1x31A1 ILE 544 HG23 -0.08 0.03 -0.04 -0.04 0.93 0.79 1x31A1 ILE 544 HD13 -0.17 -0.02 -0.08 -0.04 0.88 0.57 1x31A1 GLY 545 H 0.03 0.32 0.02 -0.55 8.43 8.25 1x31A1 GLY 545 HA2 -0.00 -0.06 0.28 -0.51 4.01 3.72 1x31A1 GLY 545 HA3 -0.05 0.15 0.43 -0.51 4.01 4.03 1x31A1 THR 546 H -0.20 0.13 0.11 -0.55 8.28 7.77 1x31A1 THR 546 HA -0.20 0.15 0.78 -0.75 4.39 4.36 1x31A1 THR 546 HB -0.27 -0.01 0.06 -0.04 4.32 4.06 1x31A1 THR 546 HG23 -0.76 -0.02 -0.13 -0.04 1.22 0.26 1x31A1 THR 547 H -0.24 0.07 0.06 -0.55 8.28 7.62 1x31A1 THR 547 HA -0.13 0.10 0.57 -0.75 4.39 4.17 1x31A1 THR 547 HB -0.14 0.02 0.06 -0.04 4.32 4.22 1x31A1 THR 547 HG23 -0.10 -0.01 -0.14 -0.04 1.22 0.93 1x31A1 THR 548 H -0.11 0.07 0.08 -0.55 8.28 7.76 1x31A1 THR 548 HA -0.05 0.07 0.34 -0.75 4.39 3.99 1x31A1 THR 548 HB -0.05 -0.01 -0.02 -0.04 4.32 4.20 1x31A1 THR 548 HG23 0.01 0.05 -0.09 -0.04 1.22 1.15 1x31A1 PHE 549 H 0.16 0.17 0.10 -0.55 8.34 8.22 1x31A1 PHE 549 HA -0.02 0.12 0.71 -0.75 4.62 4.68 1x31A1 PHE 549 HB2 -0.04 -0.01 -0.00 -0.04 3.15 3.06 1x31A1 PHE 549 HB3 0.00 0.04 -0.07 -0.04 3.06 2.99 1x31A1 PHE 549 HD2 -0.18 0.04 -0.03 -0.04 7.28 7.07 1x31A1 PHE 549 HE2 -0.50 -0.03 -0.07 -0.04 7.38 6.74 1x31A1 PHE 549 HZ -0.16 -0.05 -0.07 -0.04 7.32 7.00 1x31A1 ARG 550 H 0.12 0.24 0.08 -0.55 8.46 8.35 1x31A1 ARG 550 HA 0.09 0.16 0.94 -0.75 4.34 4.77 1x31A1 ARG 550 HB2 0.06 0.02 -0.06 -0.04 1.90 1.88 1x31A1 ARG 550 HB3 0.07 0.12 0.00 -0.04 1.80 1.96 1x31A1 ARG 550 HG2 0.02 -0.09 -0.58 -0.04 1.67 0.99 1x31A1 ARG 550 HG3 0.02 -0.00 -0.13 -0.04 1.67 1.52 1x31A1 ARG 550 HD2 0.05 0.01 0.00 -0.04 3.22 3.25 1x31A1 ARG 550 HD3 0.05 0.11 -0.05 -0.04 3.22 3.28 1x31A1 ALA 551 H 0.10 0.09 0.14 -0.55 8.40 8.18 1x31A1 ALA 551 HA 0.19 0.08 0.49 -0.75 4.34 4.36 1x31A1 ALA 551 HB3 0.19 -0.02 0.11 -0.04 1.41 1.64 1x31A1 PRO 552 HA 0.36 0.23 0.44 -0.51 4.44 4.96 1x31A1 PRO 552 HB2 -0.02 0.23 -0.04 -0.04 2.28 2.41 1x31A1 PRO 552 HB3 -0.08 -0.04 0.00 -0.04 2.02 1.86 1x31A1 PRO 552 HG2 0.01 0.02 -0.21 -0.04 2.03 1.81 1x31A1 PRO 552 HG3 -0.06 -0.07 -0.02 -0.04 2.03 1.84 1x31A1 PRO 552 HD2 0.06 0.13 0.35 -0.04 3.68 4.18 1x31A1 PRO 552 HD3 0.06 0.05 -0.04 -0.04 3.65 3.68 1x31A1 TYR 553 H 0.39 0.18 0.30 -0.55 8.29 8.61 1x31A1 TYR 553 HA 0.16 0.07 0.42 -0.75 4.56 4.45 1x31A1 TYR 553 HB2 0.10 -0.00 0.15 -0.04 3.06 3.26 1x31A1 TYR 553 HB3 0.12 -0.03 0.17 -0.04 2.98 3.19 1x31A1 TYR 553 HD2 0.01 0.01 -0.03 -0.04 7.15 7.10 1x31A1 TYR 553 HE2 -0.50 -0.07 -0.01 -0.04 6.85 6.23 1x31A1 THR 554 H 0.12 0.15 -0.05 -0.55 8.28 7.96 1x31A1 THR 554 HA -0.14 0.24 0.62 -0.75 4.39 4.35 1x31A1 THR 554 HB -0.06 0.07 0.09 -0.04 4.32 4.38 1x31A1 THR 554 HG23 -0.40 -0.03 -0.12 -0.04 1.22 0.63 1x31A1 PRO 555 HA -0.05 0.05 0.39 -0.51 4.44 4.31 1x31A1 PRO 555 HB2 -0.02 -0.01 0.00 -0.04 2.28 2.21 1x31A1 PRO 555 HB3 -0.01 0.02 0.05 -0.04 2.02 2.03 1x31A1 PRO 555 HG2 -0.02 0.05 0.12 -0.04 2.03 2.14 1x31A1 PRO 555 HG3 -0.02 0.09 0.08 -0.04 2.03 2.13 1x31A1 PRO 555 HD2 -0.04 0.05 0.18 -0.04 3.68 3.83 1x31A1 PRO 555 HD3 -0.06 0.21 0.24 -0.04 3.65 3.99 1x31A1 VAL 556 H -0.08 0.25 0.14 -0.55 8.24 7.99 1x31A1 VAL 556 HA -0.09 0.12 0.82 -0.75 4.13 4.22 1x31A1 VAL 556 HB -0.34 0.01 0.02 -0.04 2.12 1.76 1x31A1 VAL 556 HG13 -0.19 0.02 -0.11 -0.04 0.97 0.66 1x31A1 VAL 556 HG23 -0.76 0.03 -0.17 -0.04 0.95 0.01 1x31A1 SER 557 H -0.03 0.12 0.07 -0.55 8.46 8.08 1x31A1 SER 557 HA 0.04 0.11 0.40 -0.75 4.49 4.29 1x31A1 SER 557 HB2 -0.06 -0.01 0.09 -0.04 3.95 3.93 1x31A1 SER 557 HB3 -0.03 0.11 0.10 -0.04 3.93 4.08 1x31A1 PHE 558 H 0.25 0.17 0.18 -0.55 8.34 8.39 1x31A1 PHE 558 HA -0.07 0.15 0.39 -0.75 4.62 4.34 1x31A1 PHE 558 HB2 -0.06 -0.07 0.16 -0.04 3.15 3.14 1x31A1 PHE 558 HB3 -0.05 0.07 -0.02 -0.04 3.06 3.02 1x31A1 PHE 558 HD2 -0.04 -0.02 0.04 -0.04 7.28 7.22 1x31A1 PHE 558 HE2 -0.02 0.03 0.00 -0.04 7.38 7.35 1x31A1 PHE 558 HZ -0.01 0.02 -0.00 -0.04 7.32 7.28 1x31A1 ALA 559 H -0.04 0.06 -0.12 -0.55 8.40 7.75 1x31A1 ALA 559 HA -0.08 0.14 0.33 -0.75 4.34 3.98 1x31A1 ALA 559 HB3 -0.31 0.02 0.01 -0.04 1.41 1.10 1x31A1 ALA 560 H -0.42 0.05 -0.34 -0.55 8.40 7.14 1x31A1 ALA 560 HA -0.25 0.06 0.37 -0.75 4.34 3.77 1x31A1 ALA 560 HB3 -0.06 0.02 -0.03 -0.04 1.41 1.30 1x31A1 LEU 561 H -0.04 0.36 -0.28 -0.55 8.37 7.86 1x31A1 LEU 561 HA 0.12 0.02 0.31 -0.75 4.35 4.04 1x31A1 LEU 561 HB2 -0.04 0.12 0.05 -0.04 1.64 1.73 1x31A1 LEU 561 HB3 0.01 -0.02 -0.01 -0.04 1.64 1.58 1x31A1 LEU 561 HG -0.07 0.08 -0.11 -0.04 1.64 1.50 1x31A1 LEU 561 HD13 -0.12 -0.02 -0.09 -0.04 0.93 0.66 1x31A1 LEU 561 HD23 -0.05 -0.02 -0.11 -0.04 0.89 0.67 1x31A1 ALA 562 H -0.00 0.26 -0.37 -0.55 8.40 7.74 1x31A1 ALA 562 HA 0.03 0.04 0.46 -0.75 4.34 4.11 1x31A1 ALA 562 HB3 -0.01 0.02 0.02 -0.04 1.41 1.39 1x31A1 GLY 563 H 0.02 0.29 -0.35 -0.55 8.43 7.85 1x31A1 GLY 563 HA2 -0.10 -0.02 -0.03 -0.51 4.01 3.35 1x31A1 GLY 563 HA3 -0.67 -0.08 0.26 -0.51 4.01 3.01 1x31A1 ARG 564 H -0.29 0.05 0.21 -0.55 8.46 7.88 1x31A1 ARG 564 HA -0.17 0.19 0.81 -0.75 4.34 4.40 1x31A1 ARG 564 HB2 -0.14 -0.02 0.16 -0.04 1.90 1.86 1x31A1 ARG 564 HB3 -0.12 -0.04 0.23 -0.04 1.80 1.83 1x31A1 ARG 564 HG2 -0.27 -0.01 0.15 -0.04 1.67 1.49 1x31A1 ARG 564 HG3 -0.17 -0.04 0.06 -0.04 1.67 1.48 1x31A1 ARG 564 HD2 -0.45 0.17 -0.04 -0.04 3.22 2.85 1x31A1 ARG 564 HD3 -1.47 -0.10 -0.09 -0.04 3.22 1.52 1x31A1 THR 565 H -0.12 0.46 -0.28 -0.55 8.28 7.79 1x31A1 THR 565 HA -0.06 0.19 0.50 -0.75 4.39 4.27 1x31A1 THR 565 HB -0.04 0.10 0.23 -0.04 4.32 4.56 1x31A1 THR 565 HG23 -0.03 -0.00 0.11 -0.04 1.22 1.25 1x31A1 ARG 566 H -0.05 0.50 -0.34 -0.55 8.46 8.02 1x31A1 ARG 566 HA -0.02 0.18 0.71 -0.75 4.34 4.46 1x31A1 ARG 566 HB2 -0.03 -0.00 -0.13 -0.04 1.90 1.71 1x31A1 ARG 566 HB3 -0.00 -0.09 0.03 -0.04 1.80 1.70 1x31A1 ARG 566 HG2 -0.04 -0.06 -0.78 -0.04 1.67 0.75 1x31A1 ARG 566 HG3 -0.01 0.07 -0.12 -0.04 1.67 1.57 1x31A1 ARG 566 HD2 -0.00 0.14 -0.10 -0.04 3.22 3.22 1x31A1 ARG 566 HD3 0.00 -0.01 -0.15 -0.04 3.22 3.02 1x31A1 GLY 567 H -0.00 0.15 0.10 -0.55 8.43 8.13 1x31A1 GLY 567 HA2 0.00 0.07 0.34 -0.51 4.01 3.91 1x31A1 GLY 567 HA3 -0.00 0.02 0.43 -0.51 4.01 3.95 1x31A1 GLU 568 H -0.01 0.15 0.22 -0.55 8.60 8.41 1x31A1 GLU 568 HA -0.02 0.13 0.55 -0.75 4.29 4.20 1x31A1 GLU 568 HB2 -0.02 0.01 0.11 -0.04 2.09 2.15 1x31A1 GLU 568 HB3 -0.03 0.03 0.12 -0.04 1.99 2.07 1x31A1 GLU 568 HG2 -0.01 -0.06 0.06 -0.04 2.34 2.29 1x31A1 GLU 568 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34 1x31A1 LEU 569 H -0.02 0.35 -0.12 -0.55 8.37 8.03 1x31A1 LEU 569 HA -0.04 0.10 0.54 -0.75 4.35 4.19 1x31A1 LEU 569 HB2 -0.03 0.20 0.17 -0.04 1.64 1.94 1x31A1 LEU 569 HB3 -0.04 -0.01 0.17 -0.04 1.64 1.72 1x31A1 LEU 569 HG -0.02 -0.11 0.01 -0.04 1.64 1.48 1x31A1 LEU 569 HD13 -0.02 0.00 0.06 -0.04 0.93 0.93 1x31A1 LEU 569 HD23 -0.04 0.00 -0.04 -0.04 0.89 0.78 1x31A1 LEU 570 H -0.03 0.24 -0.80 -0.55 8.37 7.24 1x31A1 LEU 570 HA -0.03 0.06 0.10 -0.75 4.35 3.73 1x31A1 LEU 570 HB2 -0.02 -0.06 -0.16 -0.04 1.64 1.37 1x31A1 LEU 570 HB3 -0.02 0.04 -0.06 -0.04 1.64 1.56 1x31A1 LEU 570 HG -0.02 -0.01 -0.35 -0.04 1.64 1.23 1x31A1 LEU 570 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.88 1x31A1 LEU 570 HD23 -0.01 -0.03 -0.06 -0.04 0.89 0.75 1x31A1 ASP 571 H -0.04 0.29 -0.31 -0.55 8.40 7.80 1x31A1 ASP 571 HA -0.05 0.13 0.50 -0.75 4.63 4.46 1x31A1 ASP 571 HB2 -0.03 -0.03 -0.32 -0.04 2.71 2.30 1x31A1 ASP 571 HB3 -0.04 0.00 -0.09 -0.04 2.70 2.52 1x31A1 PRO 572 HA -0.09 0.02 0.40 -0.51 4.44 4.26 1x31A1 PRO 572 HB2 -0.15 -0.05 0.02 -0.04 2.28 2.06 1x31A1 PRO 572 HB3 -0.13 0.01 0.02 -0.04 2.02 1.87 1x31A1 PRO 572 HG2 -0.09 -0.00 0.05 -0.04 2.03 1.95 1x31A1 PRO 572 HG3 -0.08 0.07 0.04 -0.04 2.03 2.02 1x31A1 PRO 572 HD2 -0.08 0.06 0.15 -0.04 3.68 3.76 1x31A1 PRO 572 HD3 -0.06 0.20 0.13 -0.04 3.65 3.88 1x31A1 ALA 573 H -0.12 0.14 0.15 -0.55 8.40 8.03 1x31A1 ALA 573 HA -0.12 0.27 0.87 -0.75 4.34 4.61 1x31A1 ALA 573 HB3 -0.11 -0.00 0.10 -0.04 1.41 1.36 1x31A1 ARG 574 H -0.24 1.04 0.26 -0.55 8.46 8.96 1x31A1 ARG 574 HA -0.32 0.06 0.62 -0.75 4.34 3.95 1x31A1 ARG 574 HB2 -0.98 -0.11 -0.04 -0.04 1.90 0.73 1x31A1 ARG 574 HB3 -1.50 -0.01 -0.06 -0.04 1.80 0.20 1x31A1 ARG 574 HG2 -0.54 0.00 -0.11 -0.04 1.67 0.99 1x31A1 ARG 574 HG3 -0.47 0.17 -0.17 -0.04 1.67 1.16 1x31A1 ARG 574 HD2 -0.55 0.00 -0.06 -0.04 3.22 2.57 1x31A1 ARG 574 HD3 -1.33 -0.09 -0.15 -0.04 3.22 1.61 1x31A1 LEU 575 H -0.12 0.21 0.24 -0.55 8.37 8.16 1x31A1 LEU 575 HA 0.02 0.14 0.99 -0.75 4.35 4.74 1x31A1 LEU 575 HB2 -0.09 0.01 0.10 -0.04 1.64 1.61 1x31A1 LEU 575 HB3 -0.35 -0.04 0.09 -0.04 1.64 1.30 1x31A1 LEU 575 HG -0.22 0.15 -0.03 -0.04 1.64 1.51 1x31A1 LEU 575 HD13 -0.20 -0.01 0.00 -0.04 0.93 0.69 1x31A1 LEU 575 HD23 -0.79 0.01 -0.18 -0.04 0.89 -0.10 1x31A1 THR 576 H 0.23 0.14 0.20 -0.55 8.28 8.30 1x31A1 THR 576 HA 0.27 0.24 0.60 -0.75 4.39 4.74 1x31A1 THR 576 HB 0.02 -0.07 0.20 -0.04 4.32 4.42 1x31A1 THR 576 HG23 -0.07 0.06 0.00 -0.04 1.22 1.17 1x31A1 ALA 577 H 0.06 0.18 0.19 -0.55 8.40 8.29 1x31A1 ALA 577 HA 0.07 0.19 0.44 -0.75 4.34 4.29 1x31A1 ALA 577 HB3 0.07 -0.02 0.17 -0.04 1.41 1.58 1x31A1 MET 578 H -0.09 0.02 -0.27 -0.55 8.47 7.58 1x31A1 MET 578 HA -0.18 0.21 0.77 -0.75 4.52 4.57 1x31A1 MET 578 HB2 -1.30 0.03 0.05 -0.04 2.15 0.89 1x31A1 MET 578 HB3 -0.57 0.08 -0.04 -0.04 2.03 1.46 1x31A1 MET 578 HG2 -0.25 -0.04 0.01 -0.04 2.63 2.30 1x31A1 MET 578 HG3 -0.57 0.06 -0.01 -0.04 2.56 2.00 1x31A1 MET 578 HE3 0.12 0.02 -0.04 -0.04 2.10 2.15 1x31A1 HIS 579 H 0.06 0.40 -0.42 -0.55 8.41 7.90 1x31A1 HIS 579 HA 0.13 0.00 0.31 -0.75 4.63 4.32 1x31A1 HIS 579 HB2 0.05 -0.06 0.15 -0.04 3.26 3.36 1x31A1 HIS 579 HB3 0.02 0.12 0.04 -0.04 3.20 3.34 1x31A1 HIS 579 HD2 -0.02 0.03 -0.15 -0.04 6.97 6.78 1x31A1 HIS 579 HE1 -1.22 0.00 -0.07 -0.04 7.75 6.42 1x31A1 PRO 580 HA 0.05 0.07 0.41 -0.51 4.44 4.46 1x31A1 PRO 580 HB2 0.10 0.01 0.01 -0.04 2.28 2.36 1x31A1 PRO 580 HB3 0.07 0.06 0.05 -0.04 2.02 2.16 1x31A1 PRO 580 HG2 0.08 0.09 0.04 -0.04 2.03 2.20 1x31A1 PRO 580 HG3 0.10 0.06 0.03 -0.04 2.03 2.18 1x31A1 PRO 580 HD2 0.04 0.12 -0.24 -0.04 3.68 3.56 1x31A1 PRO 580 HD3 0.14 0.13 -0.02 -0.04 3.65 3.87 1x31A1 TRP 581 H 0.12 0.19 -0.24 -0.55 7.97 7.49 1x31A1 TRP 581 HA 0.10 0.06 0.36 -0.75 4.62 4.39 1x31A1 TRP 581 HB2 -0.10 -0.05 0.09 -0.04 3.23 3.12 1x31A1 TRP 581 HB3 -0.46 0.09 0.06 -0.04 3.23 2.88 1x31A1 TRP 581 HD1 0.13 -0.02 -0.02 -0.04 7.22 7.27 1x31A1 TRP 581 HE1 -0.08 0.02 -0.04 -0.04 10.20 10.06 1x31A1 TRP 581 HE3 0.16 -0.01 -0.42 -0.04 7.59 7.27 1x31A1 TRP 581 HZ2 -1.97 0.03 -0.05 -0.04 7.44 5.41 1x31A1 TRP 581 HZ3 0.23 -0.01 -0.09 -0.04 7.13 7.21 1x31A1 TRP 581 HH2 -0.55 0.06 -0.03 -0.04 7.19 6.62 1x31A1 HIS 582 H -0.01 0.36 -0.20 -0.55 8.41 8.02 1x31A1 HIS 582 HA 0.32 0.04 0.32 -0.75 4.63 4.56 1x31A1 HIS 582 HB2 0.11 0.18 0.12 -0.04 3.26 3.63 1x31A1 HIS 582 HB3 0.01 -0.06 -0.05 -0.04 3.20 3.05 1x31A1 HIS 582 HD2 0.18 -0.02 -0.08 -0.04 6.97 7.00 1x31A1 HIS 582 HE1 -1.38 -0.03 -0.04 -0.04 7.75 6.26 1x31A1 LEU 583 H 0.05 0.48 -0.19 -0.55 8.37 8.17 1x31A1 LEU 583 HA 0.14 0.04 0.47 -0.75 4.35 4.24 1x31A1 LEU 583 HB2 0.00 0.13 0.22 -0.04 1.64 1.96 1x31A1 LEU 583 HB3 0.03 -0.02 0.01 -0.04 1.64 1.62 1x31A1 LEU 583 HG -0.43 0.09 -0.03 -0.04 1.64 1.23 1x31A1 LEU 583 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.92 1x31A1 LEU 583 HD23 0.12 -0.01 -0.02 -0.04 0.89 0.95 1x31A1 ALA 584 H -0.02 0.62 0.04 -0.55 8.40 8.49 1x31A1 ALA 584 HA -0.11 0.00 0.38 -0.75 4.34 3.86 1x31A1 ALA 584 HB3 -0.14 -0.01 0.12 -0.04 1.41 1.34 1x31A1 HIS 585 H -0.07 0.20 -0.90 -0.55 8.41 7.10 1x31A1 HIS 585 HA -0.25 0.18 0.96 -0.75 4.63 4.78 1x31A1 HIS 585 HB2 -0.56 0.06 0.06 -0.04 3.26 2.78 1x31A1 HIS 585 HB3 -0.32 -0.05 0.16 -0.04 3.20 2.96 1x31A1 HIS 585 HD2 -1.40 0.09 -0.08 -0.04 6.97 5.54 1x31A1 HIS 585 HE1 -0.16 -0.02 -0.03 -0.04 7.75 7.50 1x31A1 GLY 586 H -0.08 0.33 -0.17 -0.55 8.43 7.96 1x31A1 GLY 586 HA2 -0.07 0.01 0.35 -0.51 4.01 3.79 1x31A1 GLY 586 HA3 -0.05 -0.02 0.35 -0.51 4.01 3.79 1x31A1 ALA 587 H -0.20 0.40 -0.07 -0.55 8.40 7.99 1x31A1 ALA 587 HA -0.54 0.12 0.71 -0.75 4.34 3.87 1x31A1 ALA 587 HB3 -0.92 -0.05 -0.02 -0.04 1.41 0.38 1x31A1 LYS 588 H -0.72 0.59 0.43 -0.55 8.42 8.17 1x31A1 LYS 588 HA -0.26 0.15 0.84 -0.75 4.32 4.29 1x31A1 LYS 588 HB2 -1.32 -0.10 0.27 -0.04 1.87 0.67 1x31A1 LYS 588 HB3 -0.25 0.03 0.10 -0.04 1.79 1.62 1x31A1 LYS 588 HG2 -0.49 0.14 0.06 -0.04 1.46 1.12 1x31A1 LYS 588 HG3 -0.49 -0.09 0.04 -0.04 1.46 0.88 1x31A1 LYS 588 HD2 -0.14 0.10 -0.05 -0.04 1.69 1.56 1x31A1 LYS 588 HD3 -0.07 0.01 -0.03 -0.04 1.68 1.55 1x31A1 LYS 588 HE2 0.06 -0.06 0.03 -0.04 2.99 2.98 1x31A1 LYS 588 HE3 0.03 0.01 0.07 -0.04 2.99 3.06 1x31A1 PHE 589 H 0.11 0.19 0.11 -0.55 8.34 8.21 1x31A1 PHE 589 HA 0.01 0.07 0.83 -0.75 4.62 4.79 1x31A1 PHE 589 HB2 0.04 0.01 -0.01 -0.04 3.15 3.15 1x31A1 PHE 589 HB3 0.05 0.02 -0.01 -0.04 3.06 3.08 1x31A1 PHE 589 HD2 0.02 -0.03 -0.36 -0.04 7.28 6.87 1x31A1 PHE 589 HE2 -0.02 0.00 -0.12 -0.04 7.38 7.20 1x31A1 PHE 589 HZ -0.28 -0.02 -0.27 -0.04 7.32 6.71 1x31A1 GLU 590 H 0.17 0.58 0.36 -0.55 8.60 9.16 1x31A1 GLU 590 HA -0.14 0.17 0.78 -0.75 4.29 4.34 1x31A1 GLU 590 HB2 -0.66 0.04 0.09 -0.04 2.09 1.52 1x31A1 GLU 590 HB3 -0.60 -0.04 -0.09 -0.04 1.99 1.21 1x31A1 GLU 590 HG2 -0.09 -0.04 -0.10 -0.04 2.34 2.08 1x31A1 GLU 590 HG3 -0.09 -0.02 -0.39 -0.04 2.34 1.80 1x31A1 ASP 591 H -0.10 0.16 0.12 -0.55 8.40 8.03 1x31A1 ASP 591 HA 0.03 0.29 0.80 -0.75 4.63 5.00 1x31A1 ASP 591 HB2 -0.03 -0.05 0.18 -0.04 2.71 2.77 1x31A1 ASP 591 HB3 -0.00 0.16 -0.01 -0.04 2.70 2.81 1x31A1 VAL 592 H 0.11 0.65 0.13 -0.55 8.24 8.58 1x31A1 VAL 592 HA 0.05 0.14 0.82 -0.75 4.13 4.39 1x31A1 VAL 592 HB 0.14 -0.04 0.13 -0.04 2.12 2.31 1x31A1 VAL 592 HG13 0.08 -0.02 -0.06 -0.04 0.97 0.93 1x31A1 VAL 592 HG23 0.03 0.03 -0.18 -0.04 0.95 0.79 1x31A1 GLY 593 H 0.06 0.23 0.01 -0.55 8.43 8.18 1x31A1 GLY 593 HA2 0.04 0.08 0.32 -0.51 4.01 3.94 1x31A1 GLY 593 HA3 0.10 -0.02 0.54 -0.51 4.01 4.13 1x31A1 GLN 594 H -0.02 0.08 0.20 -0.55 8.47 8.18 1x31A1 GLN 594 HA -0.05 0.28 0.78 -0.75 4.36 4.61 1x31A1 GLN 594 HB2 -0.25 -0.10 0.07 -0.04 2.15 1.83 1x31A1 GLN 594 HB3 -0.19 0.18 0.13 -0.04 2.02 2.10 1x31A1 GLN 594 HG2 -0.08 0.13 -0.04 -0.04 2.40 2.38 1x31A1 GLN 594 HG3 -0.07 -0.13 -0.10 -0.04 2.39 2.06 1x31A1 GLN 594 HE21 -0.13 -0.01 -0.00 -0.04 6.97 6.80 1x31A1 GLN 594 HE22 -0.19 -0.06 0.00 -0.04 7.69 7.40 1x31A1 TRP 595 H 0.21 0.46 -0.12 -0.55 7.97 7.98 1x31A1 TRP 595 HA -0.04 0.14 0.77 -0.75 4.62 4.73 1x31A1 TRP 595 HB2 -0.00 0.14 0.14 -0.04 3.23 3.46 1x31A1 TRP 595 HB3 0.00 -0.01 -0.13 -0.04 3.23 3.06 1x31A1 TRP 595 HD1 -0.00 0.02 0.04 -0.04 7.22 7.23 1x31A1 TRP 595 HE1 -0.01 0.03 0.05 -0.04 10.20 10.23 1x31A1 TRP 595 HE3 -0.02 0.18 -0.22 -0.04 7.59 7.48 1x31A1 TRP 595 HZ2 -0.01 0.00 -0.05 -0.04 7.44 7.34 1x31A1 TRP 595 HZ3 -0.02 -0.00 -0.55 -0.04 7.13 6.52 1x31A1 TRP 595 HH2 -0.02 0.04 -0.11 -0.04 7.19 7.06 1x31A1 LYS 596 H 0.25 0.70 0.30 -0.55 8.42 9.12 1x31A1 LYS 596 HA 0.08 0.18 0.78 -0.75 4.32 4.61 1x31A1 LYS 596 HB2 -0.13 0.02 0.18 -0.04 1.87 1.90 1x31A1 LYS 596 HB3 -0.23 -0.05 0.00 -0.04 1.79 1.47 1x31A1 LYS 596 HG2 -0.09 0.03 -0.17 -0.04 1.46 1.19 1x31A1 LYS 596 HG3 -0.22 -0.01 -0.09 -0.04 1.46 1.10 1x31A1 LYS 596 HD2 -0.11 -0.05 -0.08 -0.04 1.69 1.40 1x31A1 LYS 596 HD3 -0.01 0.07 -0.11 -0.04 1.68 1.58 1x31A1 LYS 596 HE2 -0.05 0.06 -0.10 -0.04 2.99 2.86 1x31A1 LYS 596 HE3 -0.08 -0.01 -0.06 -0.04 2.99 2.79 1x31A1 ARG 597 H 0.18 0.56 0.24 -0.55 8.46 8.89 1x31A1 ARG 597 HA 0.19 0.20 1.04 -0.75 4.34 5.02 1x31A1 ARG 597 HB2 0.07 -0.00 0.02 -0.04 1.90 1.95 1x31A1 ARG 597 HB3 0.04 0.05 0.05 -0.04 1.80 1.90 1x31A1 ARG 597 HG2 -0.04 0.02 -0.14 -0.04 1.67 1.47 1x31A1 ARG 597 HG3 0.10 0.01 -0.27 -0.04 1.67 1.46 1x31A1 ARG 597 HD2 -0.19 -0.04 -0.04 -0.04 3.22 2.91 1x31A1 ARG 597 HD3 -0.01 -0.00 -0.04 -0.04 3.22 3.13 1x31A1 PRO 598 HA -0.42 0.12 0.39 -0.51 4.44 4.02 1x31A1 PRO 598 HB2 -0.17 -0.04 0.06 -0.04 2.28 2.09 1x31A1 PRO 598 HB3 -0.86 0.10 -0.03 -0.04 2.02 1.18 1x31A1 PRO 598 HG2 -1.06 0.02 0.06 -0.04 2.03 1.02 1x31A1 PRO 598 HG3 -0.57 0.08 -0.01 -0.04 2.03 1.49 1x31A1 PRO 598 HD2 -0.08 0.10 0.27 -0.04 3.68 3.93 1x31A1 PRO 598 HD3 0.10 0.17 0.24 -0.04 3.65 4.12 1x31A1 TRP 599 H -0.07 0.90 0.54 -0.55 7.97 8.79 1x31A1 TRP 599 HA 0.01 -0.08 0.76 -0.75 4.62 4.56 1x31A1 TRP 599 HB2 -0.00 -0.00 -0.11 -0.04 3.23 3.07 1x31A1 TRP 599 HB3 -0.13 0.21 0.08 -0.04 3.23 3.34 1x31A1 TRP 599 HD1 0.06 -0.25 0.16 -0.04 7.22 7.15 1x31A1 TRP 599 HE1 0.08 0.01 0.01 -0.04 10.20 10.26 1x31A1 TRP 599 HE3 0.11 0.12 -0.11 -0.04 7.59 7.67 1x31A1 TRP 599 HZ2 0.08 0.02 0.01 -0.04 7.44 7.50 1x31A1 TRP 599 HZ3 0.16 0.03 0.01 -0.04 7.13 7.28 1x31A1 TRP 599 HH2 0.10 0.01 0.01 -0.04 7.19 7.27 1x31A1 TYR 600 H -0.32 0.45 0.31 -0.55 8.29 8.17 1x31A1 TYR 600 HA 0.10 -0.11 0.39 -0.75 4.56 4.19 1x31A1 TYR 600 HB2 -0.08 0.03 0.06 -0.04 3.06 3.03 1x31A1 TYR 600 HB3 -0.24 0.12 0.10 -0.04 2.98 2.92 1x31A1 TYR 600 HD2 -0.67 0.01 -0.30 -0.04 7.15 6.14 1x31A1 TYR 600 HE2 -0.68 0.06 -0.06 -0.04 6.85 6.14 1x31A1 TYR 601 H 0.43 0.17 0.07 -0.55 8.29 8.41 1x31A1 TYR 601 HA -0.08 0.25 1.05 -0.75 4.56 5.03 1x31A1 TYR 601 HB2 0.13 0.05 0.19 -0.04 3.06 3.39 1x31A1 TYR 601 HB3 0.08 0.20 0.03 -0.04 2.98 3.25 1x31A1 TYR 601 HD2 0.11 0.04 -0.13 -0.04 7.15 7.13 1x31A1 TYR 601 HE2 0.23 0.00 -0.37 -0.04 6.85 6.67 1x31A1 PRO 602 HA 0.15 0.01 0.52 -0.51 4.44 4.61 1x31A1 PRO 602 HB2 0.10 0.03 -0.04 -0.04 2.28 2.33 1x31A1 PRO 602 HB3 0.28 -0.06 -0.06 -0.04 2.02 2.14 1x31A1 PRO 602 HG2 0.00 0.11 0.10 -0.04 2.03 2.19 1x31A1 PRO 602 HG3 0.01 -0.03 0.04 -0.04 2.03 2.01 1x31A1 PRO 602 HD2 -0.18 0.36 0.40 -0.04 3.68 4.22 1x31A1 PRO 602 HD3 -0.26 -0.01 -0.09 -0.04 3.65 3.25 1x31A1 GLN 603 H 0.08 0.17 0.16 -0.55 8.47 8.33 1x31A1 GLN 603 HA 0.05 0.12 0.73 -0.75 4.36 4.51 1x31A1 GLN 603 HB2 0.06 -0.01 -0.00 -0.04 2.15 2.15 1x31A1 GLN 603 HB3 0.08 0.17 -0.05 -0.04 2.02 2.18 1x31A1 GLN 603 HG2 0.10 0.08 -0.05 -0.04 2.40 2.48 1x31A1 GLN 603 HG3 0.07 -0.07 0.09 -0.04 2.39 2.45 1x31A1 GLN 603 HE21 0.10 0.02 -0.00 -0.04 6.97 7.05 1x31A1 GLN 603 HE22 0.12 0.09 -0.01 -0.04 7.69 7.84 1x31A1 ASP 604 H 0.03 0.19 0.13 -0.55 8.40 8.20 1x31A1 ASP 604 HA 0.02 0.05 0.35 -0.75 4.63 4.30 1x31A1 ASP 604 HB2 0.03 0.23 0.16 -0.04 2.71 3.08 1x31A1 ASP 604 HB3 0.02 0.01 0.19 -0.04 2.70 2.87 1x31A1 GLY 605 H 0.02 0.11 -0.01 -0.55 8.43 8.00 1x31A1 GLY 605 HA2 0.02 0.03 0.24 -0.51 4.01 3.79 1x31A1 GLY 605 HA3 0.01 0.08 0.37 -0.51 4.01 3.96 1x31A1 GLU 606 H 0.03 -0.03 -0.76 -0.55 8.60 7.30 1x31A1 GLU 606 HA 0.01 0.05 0.41 -0.75 4.29 4.00 1x31A1 GLU 606 HB2 0.04 0.58 0.08 -0.04 2.09 2.76 1x31A1 GLU 606 HB3 0.06 -0.23 0.06 -0.04 1.99 1.83 1x31A1 GLU 606 HG2 0.02 -0.00 -0.11 -0.04 2.34 2.20 1x31A1 GLU 606 HG3 0.02 -0.00 -0.01 -0.04 2.34 2.30 1x31A1 SER 607 H -0.02 0.09 0.20 -0.55 8.46 8.19 1x31A1 SER 607 HA -0.02 0.21 0.56 -0.75 4.49 4.48 1x31A1 SER 607 HB2 -0.05 0.02 0.17 -0.04 3.95 4.04 1x31A1 SER 607 HB3 -0.03 0.16 0.16 -0.04 3.93 4.17 1x31A1 MET 608 H -0.17 0.22 0.16 -0.55 8.47 8.13 1x31A1 MET 608 HA -0.78 0.11 0.35 -0.75 4.52 3.44 1x31A1 MET 608 HB2 -0.70 0.09 0.13 -0.04 2.15 1.63 1x31A1 MET 608 HB3 -0.42 -0.02 0.14 -0.04 2.03 1.69 1x31A1 MET 608 HG2 -0.76 -0.02 -0.24 -0.04 2.63 1.56 1x31A1 MET 608 HG3 -2.31 -0.01 0.01 -0.04 2.56 0.21 1x31A1 MET 608 HE3 -0.18 0.00 -0.02 -0.04 2.10 1.86 1x31A1 ASP 609 H -0.18 0.12 -0.10 -0.55 8.40 7.69 1x31A1 ASP 609 HA -0.12 0.08 0.40 -0.75 4.63 4.24 1x31A1 ASP 609 HB2 -0.08 -0.05 0.08 -0.04 2.71 2.62 1x31A1 ASP 609 HB3 -0.06 0.09 -0.04 -0.04 2.70 2.65 1x31A1 GLU 610 H -0.08 0.04 -0.28 -0.55 8.60 7.74 1x31A1 GLU 610 HA -0.01 0.09 0.41 -0.75 4.29 4.02 1x31A1 GLU 610 HB2 -0.02 0.02 0.13 -0.04 2.09 2.17 1x31A1 GLU 610 HB3 -0.01 0.08 0.06 -0.04 1.99 2.08 1x31A1 GLU 610 HG2 -0.06 0.08 0.04 -0.04 2.34 2.35 1x31A1 GLU 610 HG3 -0.06 -0.12 0.07 -0.04 2.34 2.19 1x31A1 ALA 611 H -0.06 0.60 -0.17 -0.55 8.40 8.22 1x31A1 ALA 611 HA 0.06 0.08 0.42 -0.75 4.34 4.15 1x31A1 ALA 611 HB3 0.04 0.01 -0.05 -0.04 1.41 1.37 1x31A1 VAL 612 H -0.13 0.73 -0.02 -0.55 8.24 8.28 1x31A1 VAL 612 HA 0.01 -0.06 0.46 -0.75 4.13 3.79 1x31A1 VAL 612 HB -0.07 0.10 0.15 -0.04 2.12 2.26 1x31A1 VAL 612 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.80 1x31A1 VAL 612 HG23 -0.25 0.00 0.04 -0.04 0.95 0.71 1x31A1 TYR 613 H 0.11 0.64 -0.09 -0.55 8.29 8.40 1x31A1 TYR 613 HA -0.03 0.02 0.41 -0.75 4.56 4.21 1x31A1 TYR 613 HB2 -0.03 0.07 0.14 -0.04 3.06 3.20 1x31A1 TYR 613 HB3 -0.03 0.07 0.16 -0.04 2.98 3.13 1x31A1 TYR 613 HD2 -0.01 0.02 -0.13 -0.04 7.15 6.99 1x31A1 TYR 613 HE2 -0.01 0.02 -0.17 -0.04 6.85 6.64 1x31A1 ARG 614 H 0.13 0.53 -0.16 -0.55 8.46 8.41 1x31A1 ARG 614 HA 0.03 0.01 0.44 -0.75 4.34 4.07 1x31A1 ARG 614 HB2 0.09 -0.02 0.14 -0.04 1.90 2.08 1x31A1 ARG 614 HB3 0.07 0.14 0.23 -0.04 1.80 2.19 1x31A1 ARG 614 HG2 0.05 0.02 -0.27 -0.04 1.67 1.42 1x31A1 ARG 614 HG3 0.04 -0.04 0.04 -0.04 1.67 1.67 1x31A1 ARG 614 HD2 0.06 0.02 0.00 -0.04 3.22 3.25 1x31A1 ARG 614 HD3 0.06 -0.03 0.02 -0.04 3.22 3.23 1x31A1 GLU 615 H 0.03 0.52 -0.05 -0.55 8.60 8.55 1x31A1 GLU 615 HA 0.01 0.10 0.46 -0.75 4.29 4.12 1x31A1 GLU 615 HB2 0.04 -0.03 0.25 -0.04 2.09 2.31 1x31A1 GLU 615 HB3 0.08 -0.06 0.05 -0.04 1.99 2.02 1x31A1 GLU 615 HG2 0.14 0.13 0.11 -0.04 2.34 2.68 1x31A1 GLU 615 HG3 0.11 0.44 0.18 -0.04 2.34 3.02 1x31A1 CYS 616 H -0.11 0.61 0.04 -0.55 8.50 8.49 1x31A1 CYS 616 HA -0.25 0.01 0.45 -0.75 4.58 4.03 1x31A1 CYS 616 HB2 -0.21 -0.05 0.10 -0.04 2.97 2.77 1x31A1 CYS 616 HB3 -0.16 -0.07 0.17 -0.04 2.97 2.86 1x31A1 LYS 617 H -0.19 0.34 -0.44 -0.55 8.42 7.58 1x31A1 LYS 617 HA -0.23 -0.01 0.50 -0.75 4.32 3.84 1x31A1 LYS 617 HB2 -0.37 0.11 0.16 -0.04 1.87 1.73 1x31A1 LYS 617 HB3 -0.13 0.15 0.23 -0.04 1.79 1.99 1x31A1 LYS 617 HG2 -0.09 -0.00 -0.12 -0.04 1.46 1.20 1x31A1 LYS 617 HG3 -0.17 -0.04 0.02 -0.04 1.46 1.23 1x31A1 LYS 617 HD2 -0.10 -0.02 -0.02 -0.04 1.69 1.50 1x31A1 LYS 617 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.63 1x31A1 LYS 617 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 1x31A1 LYS 617 HE3 0.06 -0.03 -0.02 -0.04 2.99 2.96 1x31A1 ALA 618 H -0.08 0.66 0.04 -0.55 8.40 8.47 1x31A1 ALA 618 HA -0.04 -0.00 0.41 -0.75 4.34 3.95 1x31A1 ALA 618 HB3 -0.01 0.05 0.17 -0.04 1.41 1.58 1x31A1 VAL 619 H -0.14 0.47 -0.18 -0.55 8.24 7.84 1x31A1 VAL 619 HA -0.06 0.01 0.17 -0.75 4.13 3.49 1x31A1 VAL 619 HB -0.18 -0.07 -0.16 -0.04 2.12 1.67 1x31A1 VAL 619 HG13 -0.45 0.04 -0.04 -0.04 0.97 0.48 1x31A1 VAL 619 HG23 -0.26 -0.01 -0.01 -0.04 0.95 0.63 1x31A1 ARG 620 H -0.14 0.34 -0.28 -0.55 8.46 7.83 1x31A1 ARG 620 HA -0.06 0.02 0.53 -0.75 4.34 4.08 1x31A1 ARG 620 HB2 -0.16 0.12 0.10 -0.04 1.90 1.92 1x31A1 ARG 620 HB3 -0.08 -0.03 0.03 -0.04 1.80 1.68 1x31A1 ARG 620 HG2 -0.09 -0.06 -0.05 -0.04 1.67 1.43 1x31A1 ARG 620 HG3 -0.20 0.06 0.03 -0.04 1.67 1.53 1x31A1 ARG 620 HD2 -0.47 -0.02 0.01 -0.04 3.22 2.70 1x31A1 ARG 620 HD3 -0.41 -0.01 -0.02 -0.04 3.22 2.74 1x31A1 ASP 621 H -0.07 0.35 -0.23 -0.55 8.40 7.90 1x31A1 ASP 621 HA -0.03 0.03 0.55 -0.75 4.63 4.43 1x31A1 ASP 621 HB2 -0.03 0.03 0.13 -0.04 2.71 2.80 1x31A1 ASP 621 HB3 -0.02 -0.06 0.01 -0.04 2.70 2.59 1x31A1 SER 622 H -0.03 0.62 -0.05 -0.55 8.46 8.46 1x31A1 SER 622 HA -0.03 0.08 0.89 -0.75 4.49 4.69 1x31A1 SER 622 HB2 0.03 -0.07 -0.08 -0.04 3.95 3.79 1x31A1 SER 622 HB3 0.02 0.02 0.24 -0.04 3.93 4.16 1x31A1 VAL 623 H 0.00 0.35 0.17 -0.55 8.24 8.22 1x31A1 VAL 623 HA -0.02 0.28 0.77 -0.75 4.13 4.41 1x31A1 VAL 623 HB -0.08 -0.07 -0.41 -0.04 2.12 1.52 1x31A1 VAL 623 HG13 0.02 -0.01 -0.22 -0.04 0.97 0.72 1x31A1 VAL 623 HG23 -0.02 0.01 -0.22 -0.04 0.95 0.68 1x31A1 GLY 624 H 0.05 0.79 0.42 -0.55 8.43 9.15 1x31A1 GLY 624 HA2 0.09 0.05 0.86 -0.51 4.01 4.50 1x31A1 GLY 624 HA3 0.18 0.03 0.35 -0.51 4.01 4.06 1x31A1 MET 625 H 0.09 0.33 0.05 -0.55 8.47 8.39 1x31A1 MET 625 HA -0.04 0.40 1.13 -0.75 4.52 5.25 1x31A1 MET 625 HB2 -0.60 -0.03 -0.03 -0.04 2.15 1.44 1x31A1 MET 625 HB3 -0.29 0.05 -0.19 -0.04 2.03 1.55 1x31A1 MET 625 HG2 -0.21 -0.02 -0.16 -0.04 2.63 2.20 1x31A1 MET 625 HG3 -0.70 -0.07 -0.09 -0.04 2.56 1.65 1x31A1 MET 625 HE3 -2.20 -0.00 -0.08 -0.04 2.10 -0.22 1x31A1 LEU 626 H -0.05 0.53 0.37 -0.55 8.37 8.67 1x31A1 LEU 626 HA -0.05 0.25 1.00 -0.75 4.35 4.80 1x31A1 LEU 626 HB2 -1.20 0.08 -0.12 -0.04 1.64 0.36 1x31A1 LEU 626 HB3 -0.17 -0.03 0.06 -0.04 1.64 1.45 1x31A1 LEU 626 HG -0.03 -0.09 -0.48 -0.04 1.64 1.00 1x31A1 LEU 626 HD13 -0.11 -0.01 -0.03 -0.04 0.93 0.74 1x31A1 LEU 626 HD23 0.07 -0.01 -0.15 -0.04 0.89 0.76 1x31A1 ASP 627 H 0.12 0.26 0.18 -0.55 8.40 8.42 1x31A1 ASP 627 HA 0.21 0.22 0.94 -0.75 4.63 5.25 1x31A1 ASP 627 HB2 -0.37 0.06 0.12 -0.04 2.71 2.48 1x31A1 ASP 627 HB3 -0.04 0.04 0.29 -0.04 2.70 2.95 1x31A1 ALA 628 H 0.06 0.56 0.21 -0.55 8.40 8.69 1x31A1 ALA 628 HA -0.06 0.15 0.82 -0.75 4.34 4.50 1x31A1 ALA 628 HB3 0.01 0.02 -0.00 -0.04 1.41 1.39 1x31A1 SER 629 H -0.07 0.11 -0.19 -0.55 8.46 7.76 1x31A1 SER 629 HA -0.06 0.19 0.47 -0.75 4.49 4.33 1x31A1 SER 629 HB2 -0.13 -0.01 0.11 -0.04 3.95 3.88 1x31A1 SER 629 HB3 -0.06 0.16 0.28 -0.04 3.93 4.27 1x31A1 THR 630 H -0.35 0.02 -0.45 -0.55 8.28 6.95 1x31A1 THR 630 HA -1.00 0.19 0.54 -0.75 4.39 3.36 1x31A1 THR 630 HB -1.74 0.00 0.09 -0.04 4.32 2.63 1x31A1 THR 630 HG23 -1.19 -0.01 -0.06 -0.04 1.22 -0.08 1x31A1 LEU 631 H -0.16 0.32 -0.32 -0.55 8.37 7.67 1x31A1 LEU 631 HA -0.08 -0.09 0.32 -0.75 4.35 3.75 1x31A1 LEU 631 HB2 -0.01 0.07 0.02 -0.04 1.64 1.69 1x31A1 LEU 631 HB3 0.01 0.10 -0.02 -0.04 1.64 1.69 1x31A1 LEU 631 HG -0.06 -0.06 0.05 -0.04 1.64 1.53 1x31A1 LEU 631 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.87 1x31A1 LEU 631 HD23 -0.06 -0.01 0.01 -0.04 0.89 0.80 1x31A1 GLY 632 H -0.01 0.26 -0.09 -0.55 8.43 8.04 1x31A1 GLY 632 HA2 0.03 0.04 0.59 -0.51 4.01 4.17 1x31A1 GLY 632 HA3 0.01 -0.11 0.35 -0.51 4.01 3.75 1x31A1 LYS 633 H -0.02 0.05 0.24 -0.55 8.42 8.14 1x31A1 LYS 633 HA -0.17 0.49 1.02 -0.75 4.32 4.91 1x31A1 LYS 633 HB2 -0.08 -0.14 -0.17 -0.04 1.87 1.43 1x31A1 LYS 633 HB3 -0.20 0.03 -0.13 -0.04 1.79 1.45 1x31A1 LYS 633 HG2 -0.31 0.04 -0.25 -0.04 1.46 0.90 1x31A1 LYS 633 HG3 -0.08 0.14 -0.63 -0.04 1.46 0.84 1x31A1 LYS 633 HD2 -0.11 -0.07 -0.14 -0.04 1.69 1.32 1x31A1 LYS 633 HD3 -0.05 -0.03 -0.16 -0.04 1.68 1.40 1x31A1 LYS 633 HE2 -0.03 -0.19 0.13 -0.04 2.99 2.85 1x31A1 LYS 633 HE3 -0.03 -0.04 0.08 -0.04 2.99 2.97 1x31A1 ILE 634 H -0.08 0.73 0.24 -0.55 8.25 8.59 1x31A1 ILE 634 HA -0.01 0.19 1.13 -0.75 4.18 4.74 1x31A1 ILE 634 HB 0.02 -0.03 0.02 -0.04 1.89 1.87 1x31A1 ILE 634 HG12 0.03 -0.01 -0.20 -0.04 1.49 1.27 1x31A1 ILE 634 HG13 0.00 -0.11 -0.47 -0.04 1.21 0.60 1x31A1 ILE 634 HG23 0.05 0.01 -0.29 -0.04 0.93 0.66 1x31A1 ILE 634 HD13 0.05 0.02 -0.20 -0.04 0.88 0.72 1x31A1 GLU 635 H 0.00 0.69 0.32 -0.55 8.60 9.07 1x31A1 GLU 635 HA 0.02 0.16 0.82 -0.75 4.29 4.54 1x31A1 GLU 635 HB2 -0.01 -0.04 0.05 -0.04 2.09 2.05 1x31A1 GLU 635 HB3 0.01 -0.01 0.16 -0.04 1.99 2.10 1x31A1 GLU 635 HG2 0.00 -0.02 -0.08 -0.04 2.34 2.21 1x31A1 GLU 635 HG3 0.02 0.04 -0.20 -0.04 2.34 2.16 1x31A1 ILE 636 H 0.10 0.77 0.40 -0.55 8.25 8.97 1x31A1 ILE 636 HA 0.08 0.37 1.15 -0.75 4.18 5.02 1x31A1 ILE 636 HB 0.21 -0.06 0.05 -0.04 1.89 2.04 1x31A1 ILE 636 HG12 0.11 0.01 -0.25 -0.04 1.49 1.32 1x31A1 ILE 636 HG13 0.09 -0.01 -0.52 -0.04 1.21 0.73 1x31A1 ILE 636 HG23 0.17 -0.00 -0.22 -0.04 0.93 0.84 1x31A1 ILE 636 HD13 0.11 -0.01 -0.17 -0.04 0.88 0.76 1x31A1 ARG 637 H 0.06 0.69 0.36 -0.55 8.46 9.03 1x31A1 ARG 637 HA 0.08 0.35 1.12 -0.75 4.34 5.13 1x31A1 ARG 637 HB2 0.03 -0.03 -0.10 -0.04 1.90 1.76 1x31A1 ARG 637 HB3 0.03 -0.01 0.08 -0.04 1.80 1.86 1x31A1 ARG 637 HG2 0.02 -0.05 -0.20 -0.04 1.67 1.40 1x31A1 ARG 637 HG3 0.02 0.13 0.07 -0.04 1.67 1.84 1x31A1 ARG 637 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.11 1x31A1 ARG 637 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.12 1x31A1 GLY 638 H 0.06 0.65 0.34 -0.55 8.43 8.94 1x31A1 GLY 638 HA2 0.03 0.01 0.38 -0.51 4.01 3.92 1x31A1 GLY 638 HA3 0.04 0.25 0.59 -0.51 4.01 4.37 1x31A1 LYS 639 H 0.03 0.19 0.24 -0.55 8.42 8.33 1x31A1 LYS 639 HA 0.04 0.09 0.54 -0.75 4.32 4.24 1x31A1 LYS 639 HB2 0.02 -0.00 0.19 -0.04 1.87 2.03 1x31A1 LYS 639 HB3 0.02 0.04 0.12 -0.04 1.79 1.93 1x31A1 LYS 639 HG2 0.02 0.01 0.08 -0.04 1.46 1.53 1x31A1 LYS 639 HG3 0.02 -0.03 0.13 -0.04 1.46 1.53 1x31A1 LYS 639 HD2 0.01 0.02 0.07 -0.04 1.69 1.75 1x31A1 LYS 639 HD3 0.01 0.02 0.05 -0.04 1.68 1.72 1x31A1 LYS 639 HE2 0.01 -0.00 0.03 -0.04 2.99 2.99 1x31A1 LYS 639 HE3 0.01 0.02 0.03 -0.04 2.99 3.01 1x31A1 ASP 640 H 0.04 0.45 -0.09 -0.55 8.40 8.25 1x31A1 ASP 640 HA 0.05 0.17 0.77 -0.75 4.63 4.86 1x31A1 ASP 640 HB2 0.01 0.06 -0.12 -0.04 2.71 2.62 1x31A1 ASP 640 HB3 0.01 -0.00 0.08 -0.04 2.70 2.75 1x31A1 ALA 641 H 0.12 0.46 -0.54 -0.55 8.40 7.90 1x31A1 ALA 641 HA 0.19 0.03 0.21 -0.75 4.34 4.02 1x31A1 ALA 641 HB3 0.32 0.02 -0.09 -0.04 1.41 1.62 1x31A1 ALA 642 H 0.27 0.26 -0.13 -0.55 8.40 8.26 1x31A1 ALA 642 HA -0.04 0.09 0.30 -0.75 4.34 3.93 1x31A1 ALA 642 HB3 0.26 0.04 0.01 -0.04 1.41 1.68 1x31A1 GLU 643 H 0.08 0.11 -0.33 -0.55 8.60 7.91 1x31A1 GLU 643 HA 0.00 0.04 0.36 -0.75 4.29 3.93 1x31A1 GLU 643 HB2 0.01 0.00 0.08 -0.04 2.09 2.14 1x31A1 GLU 643 HB3 0.02 0.05 0.09 -0.04 1.99 2.11 1x31A1 GLU 643 HG2 -0.07 -0.01 -0.03 -0.04 2.34 2.19 1x31A1 GLU 643 HG3 -0.10 0.03 -0.28 -0.04 2.34 1.95 1x31A1 PHE 644 H 0.15 0.64 -0.24 -0.55 8.34 8.33 1x31A1 PHE 644 HA -0.17 0.03 0.37 -0.75 4.62 4.10 1x31A1 PHE 644 HB2 -0.02 0.02 -0.01 -0.04 3.15 3.10 1x31A1 PHE 644 HB3 -0.03 0.13 0.07 -0.04 3.06 3.18 1x31A1 PHE 644 HD2 0.02 0.00 -0.09 -0.04 7.28 7.17 1x31A1 PHE 644 HE2 0.25 -0.03 -0.12 -0.04 7.38 7.44 1x31A1 PHE 644 HZ 0.05 0.02 0.01 -0.04 7.32 7.36 1x31A1 LEU 645 H -0.06 0.56 -0.16 -0.55 8.37 8.16 1x31A1 LEU 645 HA -0.39 -0.04 0.34 -0.75 4.35 3.52 1x31A1 LEU 645 HB2 -0.29 0.12 0.10 -0.04 1.64 1.52 1x31A1 LEU 645 HB3 -0.39 -0.01 -0.11 -0.04 1.64 1.10 1x31A1 LEU 645 HG -0.30 -0.06 -0.07 -0.04 1.64 1.17 1x31A1 LEU 645 HD13 -0.16 0.03 -0.12 -0.04 0.93 0.64 1x31A1 LEU 645 HD23 -1.15 -0.01 -0.15 -0.04 0.89 -0.46 1x31A1 ASN 646 H -0.06 0.39 -0.41 -0.55 8.53 7.91 1x31A1 ASN 646 HA 0.06 0.10 0.39 -0.75 4.76 4.56 1x31A1 ASN 646 HB2 -0.02 0.20 0.15 -0.04 2.88 3.17 1x31A1 ASN 646 HB3 0.01 0.03 -0.03 -0.04 2.79 2.76 1x31A1 ASN 646 HD21 0.04 -0.20 0.04 -0.04 7.03 6.87 1x31A1 ASN 646 HD22 0.02 0.09 0.00 -0.04 7.74 7.81 1x31A1 ARG 647 H -0.18 0.31 -0.33 -0.55 8.46 7.70 1x31A1 ARG 647 HA -0.05 0.17 0.71 -0.75 4.34 4.41 1x31A1 ARG 647 HB2 -0.31 0.10 0.13 -0.04 1.90 1.78 1x31A1 ARG 647 HB3 -0.24 -0.12 0.06 -0.04 1.80 1.45 1x31A1 ARG 647 HG2 -0.28 0.00 -0.02 -0.04 1.67 1.33 1x31A1 ARG 647 HG3 -0.26 0.26 0.07 -0.04 1.67 1.70 1x31A1 ARG 647 HD2 -1.10 -0.02 -0.03 -0.04 3.22 2.02 1x31A1 ARG 647 HD3 -1.40 -0.04 -0.03 -0.04 3.22 1.70 1x31A1 MET 648 H -0.37 0.31 -0.06 -0.55 8.47 7.80 1x31A1 MET 648 HA -0.26 0.05 0.68 -0.75 4.52 4.23 1x31A1 MET 648 HB2 -0.63 0.02 0.04 -0.04 2.15 1.54 1x31A1 MET 648 HB3 -0.41 -0.09 -0.02 -0.04 2.03 1.46 1x31A1 MET 648 HG2 -1.09 0.16 -0.03 -0.04 2.63 1.63 1x31A1 MET 648 HG3 -1.26 -0.08 -0.09 -0.04 2.56 1.09 1x31A1 MET 648 HE3 -0.58 0.02 -0.20 -0.04 2.10 1.30 1x31A1 TYR 649 H -0.11 0.60 0.02 -0.55 8.29 8.25 1x31A1 TYR 649 HA -0.19 0.12 0.82 -0.75 4.56 4.56 1x31A1 TYR 649 HB2 -0.16 0.28 0.09 -0.04 3.06 3.22 1x31A1 TYR 649 HB3 -0.04 -0.20 0.08 -0.04 2.98 2.78 1x31A1 TYR 649 HD2 -0.45 0.04 -0.19 -0.04 7.15 6.51 1x31A1 TYR 649 HE2 -0.37 -0.03 -0.27 -0.04 6.85 6.14 1x31A1 THR 650 H -0.17 0.35 0.33 -0.55 8.28 8.25 1x31A1 THR 650 HA -2.32 0.09 0.49 -0.75 4.39 1.90 1x31A1 THR 650 HB -0.47 -0.09 0.10 -0.04 4.32 3.82 1x31A1 THR 650 HG23 -0.21 0.04 -0.02 -0.04 1.22 0.99 1x31A1 ASN 651 H -0.09 -0.07 -0.02 -0.55 8.53 7.80 1x31A1 ASN 651 HA -0.06 0.09 0.95 -0.75 4.76 4.98 1x31A1 ASN 651 HB2 -0.10 -0.04 0.11 -0.04 2.88 2.81 1x31A1 ASN 651 HB3 -0.08 0.23 0.11 -0.04 2.79 3.01 1x31A1 ASN 651 HD21 -0.27 0.10 -0.00 -0.04 7.03 6.82 1x31A1 ASN 651 HD22 -0.27 -0.00 -0.00 -0.04 7.74 7.43 1x31A1 GLY 652 H -0.04 0.09 0.13 -0.55 8.43 8.06 1x31A1 GLY 652 HA2 0.05 0.11 0.46 -0.51 4.01 4.12 1x31A1 GLY 652 HA3 -0.02 -0.03 0.31 -0.51 4.01 3.76 1x31A1 TYR 653 H 0.11 0.05 0.17 -0.55 8.29 8.07 1x31A1 TYR 653 HA -0.03 0.20 0.77 -0.75 4.56 4.76 1x31A1 TYR 653 HB2 -0.14 0.02 -0.11 -0.04 3.06 2.79 1x31A1 TYR 653 HB3 -0.22 -0.00 0.02 -0.04 2.98 2.73 1x31A1 TYR 653 HD2 -0.14 0.10 -0.25 -0.04 7.15 6.81 1x31A1 TYR 653 HE2 -0.38 -0.03 -0.09 -0.04 6.85 6.31 1x31A1 THR 654 H 0.07 0.00 0.11 -0.55 8.28 7.92 1x31A1 THR 654 HA 0.15 0.14 0.50 -0.75 4.39 4.43 1x31A1 THR 654 HB 0.06 0.06 0.00 -0.04 4.32 4.41 1x31A1 THR 654 HG23 0.06 -0.01 -0.09 -0.04 1.22 1.14 1x31A1 LYS 655 H 0.03 -0.02 -0.23 -0.55 8.42 7.65 1x31A1 LYS 655 HA 0.04 0.18 0.54 -0.75 4.32 4.32 1x31A1 LYS 655 HB2 -0.00 0.01 -0.10 -0.04 1.87 1.74 1x31A1 LYS 655 HB3 0.01 0.04 0.01 -0.04 1.79 1.81 1x31A1 LYS 655 HG2 0.02 -0.13 -0.06 -0.04 1.46 1.25 1x31A1 LYS 655 HG3 0.01 0.03 -0.04 -0.04 1.46 1.42 1x31A1 LYS 655 HD2 0.02 0.04 -0.04 -0.04 1.69 1.66 1x31A1 LYS 655 HD3 0.03 0.05 -0.24 -0.04 1.68 1.48 1x31A1 LYS 655 HE2 0.02 -0.05 -0.08 -0.04 2.99 2.84 1x31A1 LYS 655 HE3 0.02 0.02 -0.04 -0.04 2.99 2.94 1x31A1 LEU 656 H 0.06 -0.01 -0.51 -0.55 8.37 7.37 1x31A1 LEU 656 HA 0.03 -0.01 0.29 -0.75 4.35 3.90 1x31A1 LEU 656 HB2 0.02 -0.06 0.01 -0.04 1.64 1.57 1x31A1 LEU 656 HB3 0.26 0.10 -0.02 -0.04 1.64 1.94 1x31A1 LEU 656 HG 0.16 0.15 -0.32 -0.04 1.64 1.58 1x31A1 LEU 656 HD13 0.02 -0.02 -0.16 -0.04 0.93 0.74 1x31A1 LEU 656 HD23 0.34 -0.01 -0.15 -0.04 0.89 1.03 1x31A1 LYS 657 H 0.03 0.07 0.15 -0.55 8.42 8.11 1x31A1 LYS 657 HA 0.02 0.09 0.61 -0.75 4.32 4.29 1x31A1 LYS 657 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.88 1x31A1 LYS 657 HB3 -0.02 0.09 0.02 -0.04 1.79 1.83 1x31A1 LYS 657 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.43 1x31A1 LYS 657 HG3 0.00 0.05 0.05 -0.04 1.46 1.53 1x31A1 LYS 657 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 1x31A1 LYS 657 HD3 -0.02 0.01 0.02 -0.04 1.68 1.64 1x31A1 LYS 657 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.94 1x31A1 LYS 657 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 1x31A1 VAL 658 H -0.01 0.06 0.13 -0.55 8.24 7.86 1x31A1 VAL 658 HA 0.02 0.17 0.44 -0.75 4.13 4.00 1x31A1 VAL 658 HB -0.04 -0.04 0.08 -0.04 2.12 2.08 1x31A1 VAL 658 HG13 -0.02 0.01 -0.23 -0.04 0.97 0.68 1x31A1 VAL 658 HG23 -0.05 -0.01 -0.15 -0.04 0.95 0.70 1x31A1 GLY 659 H 0.01 0.51 0.34 -0.55 8.43 8.74 1x31A1 GLY 659 HA2 -1.37 -0.02 0.39 -0.51 4.01 2.50 1x31A1 GLY 659 HA3 -0.44 0.13 0.75 -0.51 4.01 3.94 1x31A1 MET 660 H 0.07 0.27 0.14 -0.55 8.47 8.40 1x31A1 MET 660 HA 0.03 0.21 1.12 -0.75 4.52 5.13 1x31A1 MET 660 HB2 0.04 0.16 0.08 -0.04 2.15 2.39 1x31A1 MET 660 HB3 0.03 0.08 0.16 -0.04 2.03 2.26 1x31A1 MET 660 HG2 -0.07 -0.01 -0.42 -0.04 2.63 2.08 1x31A1 MET 660 HG3 -0.02 -0.11 -0.04 -0.04 2.56 2.34 1x31A1 MET 660 HE3 -0.01 0.03 0.03 -0.04 2.10 2.10 1x31A1 GLY 661 H 0.07 0.81 0.38 -0.55 8.43 9.15 1x31A1 GLY 661 HA2 0.16 0.23 0.95 -0.51 4.01 4.84 1x31A1 GLY 661 HA3 0.07 -0.10 0.18 -0.51 4.01 3.65 1x31A1 ARG 662 H 0.07 0.19 0.16 -0.55 8.46 8.33 1x31A1 ARG 662 HA -0.00 0.07 0.63 -0.75 4.34 4.28 1x31A1 ARG 662 HB2 -0.07 0.12 -0.17 -0.04 1.90 1.75 1x31A1 ARG 662 HB3 -0.03 -0.03 -0.01 -0.04 1.80 1.70 1x31A1 ARG 662 HG2 -0.30 0.11 -0.24 -0.04 1.67 1.19 1x31A1 ARG 662 HG3 -0.09 -0.04 0.09 -0.04 1.67 1.58 1x31A1 ARG 662 HD2 -0.95 -0.01 -0.02 -0.04 3.22 2.20 1x31A1 ARG 662 HD3 -0.43 0.01 -0.01 -0.04 3.22 2.75 1x31A1 TYR 663 H 0.15 0.16 0.15 -0.55 8.29 8.20 1x31A1 TYR 663 HA -0.02 0.15 0.62 -0.75 4.56 4.55 1x31A1 TYR 663 HB2 0.00 -0.03 0.05 -0.04 3.06 3.04 1x31A1 TYR 663 HB3 0.12 0.02 0.12 -0.04 2.98 3.20 1x31A1 TYR 663 HD2 0.14 -0.04 -0.14 -0.04 7.15 7.07 1x31A1 TYR 663 HE2 -0.01 -0.03 -0.08 -0.04 6.85 6.68 1x31A1 GLY 664 H -0.61 0.61 0.47 -0.55 8.43 8.36 1x31A1 GLY 664 HA2 -0.34 0.16 0.80 -0.51 4.01 4.11 1x31A1 GLY 664 HA3 -0.53 0.05 0.29 -0.51 4.01 3.31 1x31A1 VAL 665 H -0.11 0.20 0.25 -0.55 8.24 8.03 1x31A1 VAL 665 HA -0.11 0.19 1.16 -0.75 4.13 4.62 1x31A1 VAL 665 HB -0.13 -0.01 0.09 -0.04 2.12 2.03 1x31A1 VAL 665 HG13 -0.02 0.02 -0.11 -0.04 0.97 0.81 1x31A1 VAL 665 HG23 -0.17 -0.01 -0.16 -0.04 0.95 0.58 1x31A1 MET 666 H -0.05 0.69 0.34 -0.55 8.47 8.90 1x31A1 MET 666 HA -0.07 0.34 1.04 -0.75 4.52 5.07 1x31A1 MET 666 HB2 -0.11 -0.20 0.07 -0.04 2.15 1.87 1x31A1 MET 666 HB3 0.03 0.12 -0.00 -0.04 2.03 2.13 1x31A1 MET 666 HG2 -0.67 0.20 -0.24 -0.04 2.63 1.88 1x31A1 MET 666 HG3 -0.41 -0.09 -0.29 -0.04 2.56 1.72 1x31A1 MET 666 HE3 0.05 0.03 -0.10 -0.04 2.10 2.04 1x31A1 CYS 667 H 0.06 0.43 0.21 -0.55 8.50 8.66 1x31A1 CYS 667 HA 0.07 0.14 0.97 -0.75 4.58 5.01 1x31A1 CYS 667 HB2 0.13 0.18 -0.01 -0.04 2.97 3.24 1x31A1 CYS 667 HB3 0.10 -0.09 -0.19 -0.04 2.97 2.74 1x31A1 LYS 668 H -0.04 0.35 0.14 -0.55 8.42 8.31 1x31A1 LYS 668 HA -0.31 0.17 0.58 -0.75 4.32 4.01 1x31A1 LYS 668 HB2 -0.11 -0.04 0.08 -0.04 1.87 1.77 1x31A1 LYS 668 HB3 -0.12 -0.06 0.14 -0.04 1.79 1.70 1x31A1 LYS 668 HG2 -0.58 0.02 -0.04 -0.04 1.46 0.82 1x31A1 LYS 668 HG3 -0.40 0.04 0.00 -0.04 1.46 1.06 1x31A1 LYS 668 HD2 -0.82 -0.02 0.04 -0.04 1.69 0.85 1x31A1 LYS 668 HD3 -2.25 0.05 -0.03 -0.04 1.68 -0.58 1x31A1 LYS 668 HE2 -1.71 0.01 -0.04 -0.04 2.99 1.21 1x31A1 LYS 668 HE3 -2.84 -0.01 -0.07 -0.04 2.99 0.03 1x31A1 ALA 669 H 0.36 0.20 0.11 -0.55 8.40 8.52 1x31A1 ALA 669 HA 0.16 0.03 0.31 -0.75 4.34 4.08 1x31A1 ALA 669 HB3 0.26 0.03 0.10 -0.04 1.41 1.75 1x31A1 ASP 670 H 0.05 -0.00 -0.51 -0.55 8.40 7.40 1x31A1 ASP 670 HA 0.04 0.16 0.55 -0.75 4.63 4.62 1x31A1 ASP 670 HB2 0.04 0.07 0.11 -0.04 2.71 2.89 1x31A1 ASP 670 HB3 0.03 0.00 0.04 -0.04 2.70 2.73 1x31A1 GLY 671 H 0.02 0.56 -0.36 -0.55 8.43 8.11 1x31A1 GLY 671 HA2 -0.05 0.04 0.24 -0.51 4.01 3.73 1x31A1 GLY 671 HA3 0.09 0.14 0.46 -0.51 4.01 4.19 1x31A1 MET 672 H 0.07 -0.04 -0.37 -0.55 8.47 7.58 1x31A1 MET 672 HA 0.13 0.16 0.46 -0.75 4.52 4.53 1x31A1 MET 672 HB2 0.05 -0.10 -0.08 -0.04 2.15 1.98 1x31A1 MET 672 HB3 0.07 -0.07 -0.23 -0.04 2.03 1.77 1x31A1 MET 672 HG2 0.07 -0.04 -0.25 -0.04 2.63 2.37 1x31A1 MET 672 HG3 0.06 0.31 -0.08 -0.04 2.56 2.81 1x31A1 MET 672 HE3 0.08 0.05 -0.06 -0.04 2.10 2.13 1x31A1 ILE 673 H 0.10 0.60 0.23 -0.55 8.25 8.63 1x31A1 ILE 673 HA 0.08 0.09 0.38 -0.75 4.18 3.98 1x31A1 ILE 673 HB 0.07 -0.10 0.08 -0.04 1.89 1.91 1x31A1 ILE 673 HG12 0.05 0.01 -0.12 -0.04 1.49 1.39 1x31A1 ILE 673 HG13 0.07 0.09 -0.09 -0.04 1.21 1.23 1x31A1 ILE 673 HG23 0.04 -0.00 -0.25 -0.04 0.93 0.68 1x31A1 ILE 673 HD13 0.05 -0.02 -0.26 -0.04 0.88 0.61 1x31A1 PHE 674 H 0.10 0.78 0.52 -0.55 8.34 9.18 1x31A1 PHE 674 HA -0.11 0.10 0.78 -0.75 4.62 4.64 1x31A1 PHE 674 HB2 -0.29 -0.06 -0.07 -0.04 3.15 2.68 1x31A1 PHE 674 HB3 -0.26 0.11 -0.14 -0.04 3.06 2.73 1x31A1 PHE 674 HD2 -0.40 0.03 -0.09 -0.04 7.28 6.78 1x31A1 PHE 674 HE2 -0.30 -0.00 -0.09 -0.04 7.38 6.94 1x31A1 PHE 674 HZ -0.12 -0.02 -0.36 -0.04 7.32 6.78 1x31A1 ASP 675 H -0.13 0.44 0.34 -0.55 8.40 8.49 1x31A1 ASP 675 HA -0.22 0.10 0.60 -0.75 4.63 4.35 1x31A1 ASP 675 HB2 -1.05 0.06 -0.28 -0.04 2.71 1.40 1x31A1 ASP 675 HB3 -0.43 0.02 -0.06 -0.04 2.70 2.19 1x31A1 ASP 676 H -0.10 0.24 0.27 -0.55 8.40 8.26 1x31A1 ASP 676 HA -0.07 0.17 0.68 -0.75 4.63 4.66 1x31A1 ASP 676 HB2 -0.19 0.16 0.26 -0.04 2.71 2.89 1x31A1 ASP 676 HB3 -0.02 0.01 -0.13 -0.04 2.70 2.53 1x31A1 GLY 677 H -0.29 0.51 0.40 -0.55 8.43 8.51 1x31A1 GLY 677 HA2 0.05 -0.03 0.30 -0.51 4.01 3.83 1x31A1 GLY 677 HA3 0.01 0.37 0.73 -0.51 4.01 4.61 1x31A1 VAL 678 H 0.00 0.15 0.17 -0.55 8.24 8.01 1x31A1 VAL 678 HA 0.01 0.34 0.94 -0.75 4.13 4.67 1x31A1 VAL 678 HB -0.20 -0.02 0.02 -0.04 2.12 1.88 1x31A1 VAL 678 HG13 -0.05 -0.01 -0.29 -0.04 0.97 0.58 1x31A1 VAL 678 HG23 0.00 -0.01 -0.17 -0.04 0.95 0.73 1x31A1 THR 679 H 0.05 0.62 0.30 -0.55 8.28 8.71 1x31A1 THR 679 HA 0.15 0.25 1.07 -0.75 4.39 5.11 1x31A1 THR 679 HB -0.02 0.07 0.08 -0.04 4.32 4.41 1x31A1 THR 679 HG23 0.03 -0.01 -0.30 -0.04 1.22 0.90 1x31A1 LEU 680 H 0.14 0.59 0.28 -0.55 8.37 8.84 1x31A1 LEU 680 HA 0.16 0.28 0.90 -0.75 4.35 4.93 1x31A1 LEU 680 HB2 -0.19 -0.09 0.02 -0.04 1.64 1.34 1x31A1 LEU 680 HB3 -0.65 0.06 -0.14 -0.04 1.64 0.87 1x31A1 LEU 680 HG 0.02 0.04 -0.12 -0.04 1.64 1.54 1x31A1 LEU 680 HD13 -0.44 -0.01 -0.18 -0.04 0.93 0.26 1x31A1 LEU 680 HD23 -0.02 -0.01 -0.31 -0.04 0.89 0.51 1x31A1 ARG 681 H 0.34 0.66 0.25 -0.55 8.46 9.16 1x31A1 ARG 681 HA -0.18 0.16 1.00 -0.75 4.34 4.56 1x31A1 ARG 681 HB2 0.30 0.02 -0.06 -0.04 1.90 2.12 1x31A1 ARG 681 HB3 0.13 0.03 0.08 -0.04 1.80 2.00 1x31A1 ARG 681 HG2 -0.14 -0.20 -0.20 -0.04 1.67 1.09 1x31A1 ARG 681 HG3 -0.79 0.14 0.07 -0.04 1.67 1.04 1x31A1 ARG 681 HD2 0.27 -0.02 -0.13 -0.04 3.22 3.30 1x31A1 ARG 681 HD3 0.05 0.10 -0.28 -0.04 3.22 3.04 1x31A1 LEU 682 H -0.08 0.33 0.11 -0.55 8.37 8.19 1x31A1 LEU 682 HA 0.30 0.06 0.49 -0.75 4.35 4.44 1x31A1 LEU 682 HB2 -0.02 -0.02 -0.13 -0.04 1.64 1.43 1x31A1 LEU 682 HB3 0.04 -0.01 -0.01 -0.04 1.64 1.62 1x31A1 LEU 682 HG -0.05 0.01 -0.23 -0.04 1.64 1.33 1x31A1 LEU 682 HD13 -0.02 -0.00 -0.17 -0.04 0.93 0.69 1x31A1 LEU 682 HD23 -0.19 -0.00 -0.18 -0.04 0.89 0.48 1x31A1 ALA 683 H -0.19 0.58 0.10 -0.55 8.40 8.34 1x31A1 ALA 683 HA -0.05 0.15 0.45 -0.75 4.34 4.14 1x31A1 ALA 683 HB3 -0.05 0.01 -0.01 -0.04 1.41 1.32 1x31A1 GLU 684 H -0.06 0.17 0.16 -0.55 8.60 8.33 1x31A1 GLU 684 HA -0.09 0.20 0.48 -0.75 4.29 4.13 1x31A1 GLU 684 HB2 -0.02 0.03 0.16 -0.04 2.09 2.21 1x31A1 GLU 684 HB3 -0.02 -0.04 0.11 -0.04 1.99 2.00 1x31A1 GLU 684 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.29 1x31A1 GLU 684 HG3 0.01 0.08 0.12 -0.04 2.34 2.51 1x31A1 ASP 685 H -0.07 0.02 -0.20 -0.55 8.40 7.61 1x31A1 ASP 685 HA 0.03 0.26 0.90 -0.75 4.63 5.07 1x31A1 ASP 685 HB2 -0.00 -0.02 0.01 -0.04 2.71 2.66 1x31A1 ASP 685 HB3 0.03 -0.13 0.02 -0.04 2.70 2.58 1x31A1 ARG 686 H -0.27 0.36 -0.35 -0.55 8.46 7.65 1x31A1 ARG 686 HA 0.01 0.36 1.05 -0.75 4.34 5.01 1x31A1 ARG 686 HB2 -0.07 -0.13 -0.08 -0.04 1.90 1.57 1x31A1 ARG 686 HB3 -0.04 0.02 -0.11 -0.04 1.80 1.63 1x31A1 ARG 686 HG2 0.00 0.13 0.02 -0.04 1.67 1.78 1x31A1 ARG 686 HG3 -0.01 -0.06 -0.18 -0.04 1.67 1.38 1x31A1 ARG 686 HD2 0.01 0.05 -0.09 -0.04 3.22 3.15 1x31A1 ARG 686 HD3 0.01 -0.00 -0.09 -0.04 3.22 3.10 1x31A1 PHE 687 H 0.16 0.82 0.41 -0.55 8.34 9.18 1x31A1 PHE 687 HA 0.04 0.25 1.10 -0.75 4.62 5.26 1x31A1 PHE 687 HB2 0.05 -0.06 -0.01 -0.04 3.15 3.09 1x31A1 PHE 687 HB3 0.03 -0.01 -0.06 -0.04 3.06 2.98 1x31A1 PHE 687 HD2 0.08 0.01 -0.34 -0.04 7.28 6.99 1x31A1 PHE 687 HE2 0.11 -0.04 -0.17 -0.04 7.38 7.24 1x31A1 PHE 687 HZ 0.10 0.13 -0.05 -0.04 7.32 7.46 1x31A1 LEU 688 H 0.18 0.62 0.26 -0.55 8.37 8.89 1x31A1 LEU 688 HA 0.03 0.21 0.97 -0.75 4.35 4.81 1x31A1 LEU 688 HB2 -0.03 0.00 -0.09 -0.04 1.64 1.47 1x31A1 LEU 688 HB3 -0.02 -0.05 0.13 -0.04 1.64 1.65 1x31A1 LEU 688 HG -0.26 0.03 -0.33 -0.04 1.64 1.03 1x31A1 LEU 688 HD13 -0.10 0.03 -0.23 -0.04 0.93 0.59 1x31A1 LEU 688 HD23 -0.08 -0.00 -0.14 -0.04 0.89 0.63 1x31A1 MET 689 H 0.02 0.68 0.24 -0.55 8.47 8.86 1x31A1 MET 689 HA 0.10 0.12 0.77 -0.75 4.52 4.76 1x31A1 MET 689 HB2 0.03 0.02 0.10 -0.04 2.15 2.25 1x31A1 MET 689 HB3 0.04 0.01 -0.23 -0.04 2.03 1.80 1x31A1 MET 689 HG2 0.10 0.05 -0.13 -0.04 2.63 2.61 1x31A1 MET 689 HG3 0.04 -0.03 -0.15 -0.04 2.56 2.39 1x31A1 MET 689 HE3 -0.07 0.00 -0.23 -0.04 2.10 1.76 1x31A1 HIS 690 H 0.20 0.46 0.19 -0.55 8.41 8.71 1x31A1 HIS 690 HA -0.02 0.29 1.00 -0.75 4.63 5.15 1x31A1 HIS 690 HB2 -0.02 -0.07 0.28 -0.04 3.26 3.40 1x31A1 HIS 690 HB3 -0.04 -0.01 0.06 -0.04 3.20 3.17 1x31A1 HIS 690 HD2 -0.03 -0.00 -0.09 -0.04 6.97 6.79 1x31A1 HIS 690 HE1 -0.09 -0.04 -0.14 -0.04 7.75 7.44 1x31A1 THR 691 H 0.00 0.76 0.25 -0.55 8.28 8.75 1x31A1 THR 691 HA -0.02 0.34 0.93 -0.75 4.39 4.88 1x31A1 THR 691 HB -0.08 -0.09 0.02 -0.04 4.32 4.13 1x31A1 THR 691 HG23 -0.02 0.03 -0.35 -0.04 1.22 0.84 1x31A1 THR 692 H -0.07 0.09 0.14 -0.55 8.28 7.89 1x31A1 THR 692 HA -0.04 0.15 0.49 -0.75 4.39 4.24 1x31A1 THR 692 HB -0.02 -0.02 0.08 -0.04 4.32 4.33 1x31A1 THR 692 HG23 -0.05 0.03 0.10 -0.04 1.22 1.26 1x31A1 THR 693 H -0.02 0.18 0.14 -0.55 8.28 8.04 1x31A1 THR 693 HA -0.02 0.27 0.50 -0.75 4.39 4.38 1x31A1 THR 693 HB 0.00 -0.05 0.09 -0.04 4.32 4.33 1x31A1 THR 693 HG23 -0.12 0.06 -0.09 -0.04 1.22 1.03 1x31A1 GLY 694 H 0.04 0.11 -0.12 -0.55 8.43 7.91 1x31A1 GLY 694 HA2 0.11 0.17 0.66 -0.51 4.01 4.43 1x31A1 GLY 694 HA3 0.07 0.08 0.33 -0.51 4.01 3.98 1x31A1 GLY 695 H 0.03 0.18 -0.49 -0.55 8.43 7.61 1x31A1 GLY 695 HA2 -0.01 0.15 0.55 -0.51 4.01 4.19 1x31A1 GLY 695 HA3 -0.10 0.06 0.21 -0.51 4.01 3.67 1x31A1 ALA 696 H 0.04 0.23 0.10 -0.55 8.40 8.22 1x31A1 ALA 696 HA 0.01 0.08 0.35 -0.75 4.34 4.03 1x31A1 ALA 696 HB3 0.05 0.02 0.16 -0.04 1.41 1.61 1x31A1 ALA 697 H 0.06 0.17 -0.04 -0.55 8.40 8.04 1x31A1 ALA 697 HA 0.06 0.07 0.37 -0.75 4.34 4.08 1x31A1 ALA 697 HB3 0.05 0.04 0.04 -0.04 1.41 1.49 1x31A1 ASP 698 H 0.08 0.05 -0.39 -0.55 8.40 7.60 1x31A1 ASP 698 HA 0.16 0.08 0.36 -0.75 4.63 4.47 1x31A1 ASP 698 HB2 0.12 0.07 0.05 -0.04 2.71 2.91 1x31A1 ASP 698 HB3 0.31 0.03 -0.02 -0.04 2.70 2.98 1x31A1 VAL 699 H 0.08 0.70 -0.11 -0.55 8.24 8.35 1x31A1 VAL 699 HA 0.35 0.03 0.38 -0.75 4.13 4.14 1x31A1 VAL 699 HB 0.03 0.06 0.08 -0.04 2.12 2.25 1x31A1 VAL 699 HG13 0.06 -0.01 -0.22 -0.04 0.97 0.76 1x31A1 VAL 699 HG23 -0.26 0.05 -0.04 -0.04 0.95 0.66 1x31A1 LEU 700 H 0.12 0.65 -0.12 -0.55 8.37 8.48 1x31A1 LEU 700 HA 0.14 0.01 0.36 -0.75 4.35 4.10 1x31A1 LEU 700 HB2 0.07 -0.03 0.02 -0.04 1.64 1.66 1x31A1 LEU 700 HB3 0.08 0.11 0.10 -0.04 1.64 1.90 1x31A1 LEU 700 HG 0.07 0.04 -0.23 -0.04 1.64 1.48 1x31A1 LEU 700 HD13 0.07 -0.01 -0.10 -0.04 0.93 0.85 1x31A1 LEU 700 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 1x31A1 ASP 701 H 0.16 0.55 -0.16 -0.55 8.40 8.41 1x31A1 ASP 701 HA 0.10 0.03 0.38 -0.75 4.63 4.39 1x31A1 ASP 701 HB2 0.17 0.09 0.11 -0.04 2.71 3.04 1x31A1 ASP 701 HB3 0.11 -0.02 -0.01 -0.04 2.70 2.74 1x31A1 TRP 702 H 0.43 0.48 -0.30 -0.55 7.97 8.04 1x31A1 TRP 702 HA 0.13 0.01 0.43 -0.75 4.62 4.44 1x31A1 TRP 702 HB2 0.16 0.03 0.09 -0.04 3.23 3.47 1x31A1 TRP 702 HB3 0.26 0.15 0.19 -0.04 3.23 3.79 1x31A1 TRP 702 HD1 0.12 0.00 -0.10 -0.04 7.22 7.20 1x31A1 TRP 702 HE1 -0.13 0.11 -0.03 -0.04 10.20 10.11 1x31A1 TRP 702 HE3 0.02 0.02 0.02 -0.04 7.59 7.60 1x31A1 TRP 702 HZ2 -0.03 0.15 0.05 -0.04 7.44 7.57 1x31A1 TRP 702 HZ3 0.04 0.00 0.01 -0.04 7.13 7.15 1x31A1 TRP 702 HH2 0.34 -0.19 0.07 -0.04 7.19 7.37 1x31A1 LEU 703 H 0.35 0.59 -0.09 -0.55 8.37 8.67 1x31A1 LEU 703 HA 0.26 0.02 0.35 -0.75 4.35 4.23 1x31A1 LEU 703 HB2 0.21 0.08 0.08 -0.04 1.64 1.97 1x31A1 LEU 703 HB3 0.41 -0.04 -0.06 -0.04 1.64 1.90 1x31A1 LEU 703 HG 0.25 0.33 0.02 -0.04 1.64 2.20 1x31A1 LEU 703 HD13 0.15 -0.03 -0.15 -0.04 0.93 0.85 1x31A1 LEU 703 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.77 1x31A1 GLU 704 H 0.14 0.66 -0.17 -0.55 8.60 8.69 1x31A1 GLU 704 HA 0.02 0.00 0.36 -0.75 4.29 3.92 1x31A1 GLU 704 HB2 0.06 0.14 0.11 -0.04 2.09 2.36 1x31A1 GLU 704 HB3 0.04 0.07 0.05 -0.04 1.99 2.10 1x31A1 GLU 704 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.28 1x31A1 GLU 704 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 1x31A1 GLU 705 H 0.02 0.48 -0.36 -0.55 8.60 8.20 1x31A1 GLU 705 HA -0.14 0.04 0.47 -0.75 4.29 3.90 1x31A1 GLU 705 HB2 -0.08 0.10 0.13 -0.04 2.09 2.20 1x31A1 GLU 705 HB3 -0.31 0.07 0.15 -0.04 1.99 1.85 1x31A1 GLU 705 HG2 -0.47 -0.05 -0.14 -0.04 2.34 1.63 1x31A1 GLU 705 HG3 -0.21 -0.01 0.03 -0.04 2.34 2.10 1x31A1 TRP 706 H -0.04 0.50 -0.05 -0.55 7.97 7.83 1x31A1 TRP 706 HA -0.56 0.01 0.42 -0.75 4.62 3.73 1x31A1 TRP 706 HB2 -0.18 0.12 0.13 -0.04 3.23 3.27 1x31A1 TRP 706 HB3 -0.66 -0.04 -0.02 -0.04 3.23 2.47 1x31A1 TRP 706 HD1 -1.32 0.47 0.08 -0.04 7.22 6.42 1x31A1 TRP 706 HE1 -4.02 -0.06 0.00 -0.04 10.20 6.08 1x31A1 TRP 706 HE3 -1.80 -0.02 -0.01 -0.04 7.59 5.73 1x31A1 TRP 706 HZ2 -0.14 -0.10 0.01 -0.04 7.44 7.17 1x31A1 TRP 706 HZ3 -0.32 0.01 -0.02 -0.04 7.13 6.76 1x31A1 TRP 706 HH2 -0.10 -0.04 0.01 -0.04 7.19 7.02 1x31A1 LEU 707 H 0.05 0.55 -0.19 -0.55 8.37 8.23 1x31A1 LEU 707 HA 0.05 0.03 0.35 -0.75 4.35 4.03 1x31A1 LEU 707 HB2 -0.07 0.03 0.08 -0.04 1.64 1.65 1x31A1 LEU 707 HB3 -0.10 0.05 -0.04 -0.04 1.64 1.50 1x31A1 LEU 707 HG -0.36 0.11 -0.02 -0.04 1.64 1.33 1x31A1 LEU 707 HD13 -0.22 -0.00 -0.17 -0.04 0.93 0.50 1x31A1 LEU 707 HD23 -0.76 -0.01 -0.07 -0.04 0.89 0.01 1x31A1 GLN 708 H -0.08 0.47 -0.21 -0.55 8.47 8.09 1x31A1 GLN 708 HA -0.06 0.10 0.56 -0.75 4.36 4.21 1x31A1 GLN 708 HB2 -0.09 0.12 0.20 -0.04 2.15 2.34 1x31A1 GLN 708 HB3 -0.08 -0.06 0.00 -0.04 2.02 1.85 1x31A1 GLN 708 HG2 -0.04 -0.03 0.03 -0.04 2.40 2.32 1x31A1 GLN 708 HG3 -0.04 0.03 0.08 -0.04 2.39 2.42 1x31A1 GLN 708 HE21 -0.04 -0.05 -0.01 -0.04 6.97 6.84 1x31A1 GLN 708 HE22 -0.05 0.01 -0.00 -0.04 7.69 7.61 1x31A1 THR 709 H -0.23 0.68 0.04 -0.55 8.28 8.22 1x31A1 THR 709 HA -0.15 0.22 0.96 -0.75 4.39 4.66 1x31A1 THR 709 HB -0.24 -0.05 0.12 -0.04 4.32 4.11 1x31A1 THR 709 HG23 -0.17 -0.01 -0.02 -0.04 1.22 0.97 1x31A1 GLU 710 H -0.31 0.28 -0.10 -0.55 8.60 7.92 1x31A1 GLU 710 HA -0.30 0.20 1.08 -0.75 4.29 4.52 1x31A1 GLU 710 HB2 -1.01 0.12 0.19 -0.04 2.09 1.36 1x31A1 GLU 710 HB3 -0.99 -0.06 0.03 -0.04 1.99 0.93 1x31A1 GLU 710 HG2 -0.82 -0.04 -0.23 -0.04 2.34 1.21 1x31A1 GLU 710 HG3 -1.20 -0.07 -0.03 -0.04 2.34 1.00 1x31A1 TRP 711 H -0.12 0.58 0.16 -0.55 7.97 8.05 1x31A1 TRP 711 HA 0.01 0.18 0.97 -0.75 4.62 5.03 1x31A1 TRP 711 HB2 0.02 0.01 0.15 -0.04 3.23 3.38 1x31A1 TRP 711 HB3 0.02 -0.11 0.15 -0.04 3.23 3.25 1x31A1 TRP 711 HD1 0.06 0.14 -0.11 -0.04 7.22 7.27 1x31A1 TRP 711 HE1 0.12 -0.00 -0.07 -0.04 10.20 10.20 1x31A1 TRP 711 HE3 0.27 -0.01 -0.13 -0.04 7.59 7.68 1x31A1 TRP 711 HZ2 0.08 -0.01 -0.05 -0.04 7.44 7.42 1x31A1 TRP 711 HZ3 0.06 -0.00 -0.08 -0.04 7.13 7.06 1x31A1 TRP 711 HH2 -0.47 0.01 -0.06 -0.04 7.19 6.63 1x31A1 PRO 712 HA 0.02 0.24 0.51 -0.51 4.44 4.70 1x31A1 PRO 712 HB2 0.00 -0.05 0.06 -0.04 2.28 2.25 1x31A1 PRO 712 HB3 -0.02 0.17 0.13 -0.04 2.02 2.26 1x31A1 PRO 712 HG2 0.03 -0.05 -0.07 -0.04 2.03 1.90 1x31A1 PRO 712 HG3 -0.00 0.05 -0.06 -0.04 2.03 1.98 1x31A1 PRO 712 HD2 0.08 0.18 -0.22 -0.04 3.68 3.68 1x31A1 PRO 712 HD3 -0.02 0.09 -0.48 -0.04 3.65 3.20 1x31A1 GLU 713 H 0.10 0.03 -0.51 -0.55 8.60 7.67 1x31A1 GLU 713 HA 0.02 0.16 0.59 -0.75 4.29 4.31 1x31A1 GLU 713 HB2 0.03 -0.03 0.06 -0.04 2.09 2.11 1x31A1 GLU 713 HB3 0.04 0.01 0.01 -0.04 1.99 2.01 1x31A1 GLU 713 HG2 0.04 -0.01 -0.23 -0.04 2.34 2.10 1x31A1 GLU 713 HG3 0.05 -0.01 -0.04 -0.04 2.34 2.29 1x31A1 LEU 714 H 0.07 0.42 -0.16 -0.55 8.37 8.15 1x31A1 LEU 714 HA -0.00 -0.02 0.47 -0.75 4.35 4.05 1x31A1 LEU 714 HB2 -0.01 0.16 0.08 -0.04 1.64 1.83 1x31A1 LEU 714 HB3 -0.04 -0.09 -0.13 -0.04 1.64 1.34 1x31A1 LEU 714 HG 0.05 -0.01 0.03 -0.04 1.64 1.67 1x31A1 LEU 714 HD13 -0.06 0.01 -0.04 -0.04 0.93 0.80 1x31A1 LEU 714 HD23 -0.07 -0.01 -0.05 -0.04 0.89 0.71 1x31A1 ASP 715 H -0.00 0.07 0.13 -0.55 8.40 8.04 1x31A1 ASP 715 HA -0.01 0.24 0.62 -0.75 4.63 4.72 1x31A1 ASP 715 HB2 0.00 0.15 0.14 -0.04 2.71 2.96 1x31A1 ASP 715 HB3 0.01 -0.15 0.29 -0.04 2.70 2.81 1x31A1 VAL 716 H -0.05 0.55 0.10 -0.55 8.24 8.29 1x31A1 VAL 716 HA -0.00 0.07 0.64 -0.75 4.13 4.09 1x31A1 VAL 716 HB -0.26 0.09 -0.11 -0.04 2.12 1.80 1x31A1 VAL 716 HG13 -0.08 -0.02 -0.29 -0.04 0.97 0.54 1x31A1 VAL 716 HG23 -0.09 -0.06 -0.62 -0.04 0.95 0.14 1x31A1 THR 717 H 0.02 0.56 0.25 -0.55 8.28 8.57 1x31A1 THR 717 HA -0.01 0.18 0.99 -0.75 4.39 4.80 1x31A1 THR 717 HB 0.01 -0.01 0.16 -0.04 4.32 4.44 1x31A1 THR 717 HG23 0.00 0.01 -0.04 -0.04 1.22 1.16 1x31A1 CYS 718 H 0.01 0.21 0.18 -0.55 8.50 8.35 1x31A1 CYS 718 HA 0.04 0.39 1.14 -0.75 4.58 5.40 1x31A1 CYS 718 HB2 0.04 0.00 -0.01 -0.04 2.97 2.96 1x31A1 CYS 718 HB3 0.06 -0.05 -0.05 -0.04 2.97 2.89 1x31A1 THR 719 H 0.03 0.44 0.25 -0.55 8.28 8.45 1x31A1 THR 719 HA 0.01 0.09 0.72 -0.75 4.39 4.46 1x31A1 THR 719 HB 0.01 -0.02 0.03 -0.04 4.32 4.29 1x31A1 THR 719 HG23 -0.00 0.02 -0.10 -0.04 1.22 1.09 1x31A1 SER 720 H 0.01 0.18 0.18 -0.55 8.46 8.28 1x31A1 SER 720 HA 0.01 0.16 0.79 -0.75 4.49 4.70 1x31A1 SER 720 HB2 0.02 0.02 0.13 -0.04 3.95 4.08 1x31A1 SER 720 HB3 0.01 0.05 0.20 -0.04 3.93 4.15 1x31A1 VAL 721 H -0.02 0.77 0.42 -0.55 8.24 8.86 1x31A1 VAL 721 HA -0.03 0.18 0.82 -0.75 4.13 4.34 1x31A1 VAL 721 HB -0.04 -0.02 0.11 -0.04 2.12 2.12 1x31A1 VAL 721 HG13 -0.03 0.03 -0.22 -0.04 0.97 0.71 1x31A1 VAL 721 HG23 -0.06 0.02 -0.24 -0.04 0.95 0.63 1x31A1 THR 722 H 0.00 0.08 0.19 -0.55 8.28 8.01 1x31A1 THR 722 HA -0.00 0.19 0.50 -0.75 4.39 4.33 1x31A1 THR 722 HB 0.08 -0.08 0.19 -0.04 4.32 4.46 1x31A1 THR 722 HG23 0.17 0.12 -0.07 -0.04 1.22 1.40 1x31A1 GLU 723 H 0.04 0.04 -0.09 -0.55 8.60 8.04 1x31A1 GLU 723 HA 0.11 0.16 0.43 -0.75 4.29 4.24 1x31A1 GLU 723 HB2 -0.00 0.00 -0.02 -0.04 2.09 2.03 1x31A1 GLU 723 HB3 0.02 0.03 0.07 -0.04 1.99 2.06 1x31A1 GLU 723 HG2 0.07 -0.12 0.04 -0.04 2.34 2.29 1x31A1 GLU 723 HG3 0.00 0.04 0.01 -0.04 2.34 2.35 1x31A1 GLN 724 H -0.03 0.10 -0.53 -0.55 8.47 7.47 1x31A1 GLN 724 HA -0.15 0.04 0.57 -0.75 4.36 4.07 1x31A1 GLN 724 HB2 -0.09 -0.03 0.08 -0.04 2.15 2.07 1x31A1 GLN 724 HB3 -0.06 0.13 0.13 -0.04 2.02 2.18 1x31A1 GLN 724 HG2 -0.08 0.01 -0.00 -0.04 2.40 2.28 1x31A1 GLN 724 HG3 -0.09 0.01 -0.18 -0.04 2.39 2.09 1x31A1 GLN 724 HE21 -0.32 -0.01 0.08 -0.04 6.97 6.68 1x31A1 GLN 724 HE22 -0.14 0.02 0.03 -0.04 7.69 7.57 1x31A1 LEU 725 H -0.03 0.46 -0.09 -0.55 8.37 8.16 1x31A1 LEU 725 HA -0.03 0.13 1.16 -0.75 4.35 4.86 1x31A1 LEU 725 HB2 -0.03 0.05 0.07 -0.04 1.64 1.69 1x31A1 LEU 725 HB3 0.00 0.06 -0.05 -0.04 1.64 1.61 1x31A1 LEU 725 HG -0.04 -0.05 -0.18 -0.04 1.64 1.33 1x31A1 LEU 725 HD13 -0.03 -0.01 -0.14 -0.04 0.93 0.70 1x31A1 LEU 725 HD23 -0.02 0.01 -0.30 -0.04 0.89 0.54 1x31A1 ALA 726 H 0.03 0.60 0.27 -0.55 8.40 8.75 1x31A1 ALA 726 HA 0.01 0.11 0.80 -0.75 4.34 4.51 1x31A1 ALA 726 HB3 0.06 -0.03 0.13 -0.04 1.41 1.53 1x31A1 THR 727 H 0.03 0.02 0.17 -0.55 8.28 7.96 1x31A1 THR 727 HA 0.07 0.40 0.83 -0.75 4.39 4.94 1x31A1 THR 727 HB 0.02 -0.08 -0.43 -0.04 4.32 3.79 1x31A1 THR 727 HG23 0.06 -0.01 -0.34 -0.04 1.22 0.90 1x31A1 VAL 728 H 0.09 0.64 0.26 -0.55 8.24 8.69 1x31A1 VAL 728 HA 0.21 0.22 1.14 -0.75 4.13 4.95 1x31A1 VAL 728 HB 0.06 0.00 0.13 -0.04 2.12 2.28 1x31A1 VAL 728 HG13 -0.05 0.02 -0.15 -0.04 0.97 0.75 1x31A1 VAL 728 HG23 0.27 -0.01 -0.15 -0.04 0.95 1.02 1x31A1 ALA 729 H 0.09 0.60 0.35 -0.55 8.40 8.89 1x31A1 ALA 729 HA 0.07 0.24 0.97 -0.75 4.34 4.86 1x31A1 ALA 729 HB3 0.07 -0.02 0.03 -0.04 1.41 1.45 1x31A1 VAL 730 H 0.09 0.86 0.38 -0.55 8.24 9.02 1x31A1 VAL 730 HA 0.02 0.23 0.99 -0.75 4.13 4.62 1x31A1 VAL 730 HB 0.10 -0.04 0.23 -0.04 2.12 2.37 1x31A1 VAL 730 HG13 -0.02 0.00 -0.09 -0.04 0.97 0.83 1x31A1 VAL 730 HG23 -0.04 0.01 -0.11 -0.04 0.95 0.76 1x31A1 VAL 731 H 0.13 0.61 0.28 -0.55 8.24 8.70 1x31A1 VAL 731 HA 0.07 0.27 1.16 -0.75 4.13 4.88 1x31A1 VAL 731 HB 0.15 -0.02 -0.04 -0.04 2.12 2.17 1x31A1 VAL 731 HG13 0.05 0.02 -0.15 -0.04 0.97 0.85 1x31A1 VAL 731 HG23 0.20 -0.01 -0.27 -0.04 0.95 0.83 1x31A1 GLY 732 H 0.02 0.68 0.24 -0.55 8.43 8.82 1x31A1 GLY 732 HA2 -0.02 0.08 0.40 -0.51 4.01 3.96 1x31A1 GLY 732 HA3 -0.02 0.29 0.99 -0.51 4.01 4.76 1x31A1 PRO 733 HA -0.03 -0.03 0.53 -0.51 4.44 4.41 1x31A1 PRO 733 HB2 -0.04 -0.01 0.07 -0.04 2.28 2.26 1x31A1 PRO 733 HB3 -0.03 -0.02 0.18 -0.04 2.02 2.10 1x31A1 PRO 733 HG2 -0.05 0.05 0.05 -0.04 2.03 2.04 1x31A1 PRO 733 HG3 -0.03 0.18 0.03 -0.04 2.03 2.17 1x31A1 PRO 733 HD2 -0.04 0.36 0.07 -0.04 3.68 4.03 1x31A1 PRO 733 HD3 -0.02 0.04 0.21 -0.04 3.65 3.83 1x31A1 ARG 734 H -0.10 0.69 -0.20 -0.55 8.46 8.30 1x31A1 ARG 734 HA -0.26 0.10 0.68 -0.75 4.34 4.11 1x31A1 ARG 734 HB2 -0.23 0.14 -0.22 -0.04 1.90 1.54 1x31A1 ARG 734 HB3 -0.85 -0.09 0.06 -0.04 1.80 0.88 1x31A1 ARG 734 HG2 -0.13 0.05 -0.03 -0.04 1.67 1.52 1x31A1 ARG 734 HG3 -0.13 0.05 0.01 -0.04 1.67 1.56 1x31A1 ARG 734 HD2 -0.36 -0.01 -0.00 -0.04 3.22 2.81 1x31A1 ARG 734 HD3 -0.40 -0.08 0.03 -0.04 3.22 2.73 1x31A1 SER 735 H -0.04 0.60 -0.50 -0.55 8.46 7.97 1x31A1 SER 735 HA -0.06 0.01 0.26 -0.75 4.49 3.94 1x31A1 SER 735 HB2 0.24 -0.03 -0.14 -0.04 3.95 3.98 1x31A1 SER 735 HB3 0.07 -0.01 -0.35 -0.04 3.93 3.60 1x31A1 ARG 736 H 0.05 0.27 -0.28 -0.55 8.46 7.94 1x31A1 ARG 736 HA -0.37 0.06 0.28 -0.75 4.34 3.56 1x31A1 ARG 736 HB2 0.11 0.06 0.07 -0.04 1.90 2.11 1x31A1 ARG 736 HB3 -0.04 -0.00 -0.01 -0.04 1.80 1.71 1x31A1 ARG 736 HG2 -0.06 -0.11 -0.11 -0.04 1.67 1.35 1x31A1 ARG 736 HG3 0.11 0.14 0.05 -0.04 1.67 1.93 1x31A1 ARG 736 HD2 0.00 -0.05 -0.06 -0.04 3.22 3.07 1x31A1 ARG 736 HD3 0.04 -0.02 -0.09 -0.04 3.22 3.11 1x31A1 ASP 737 H -0.21 0.18 -0.44 -0.55 8.40 7.39 1x31A1 ASP 737 HA -0.09 0.03 0.35 -0.75 4.63 4.17 1x31A1 ASP 737 HB2 -0.70 0.20 0.07 -0.04 2.71 2.24 1x31A1 ASP 737 HB3 -0.09 -0.01 -0.03 -0.04 2.70 2.53 1x31A1 VAL 738 H -0.21 0.40 -0.17 -0.55 8.24 7.71 1x31A1 VAL 738 HA 0.03 0.08 0.27 -0.75 4.13 3.76 1x31A1 VAL 738 HB -0.10 0.08 0.04 -0.04 2.12 2.10 1x31A1 VAL 738 HG13 -0.06 -0.03 -0.19 -0.04 0.97 0.65 1x31A1 VAL 738 HG23 -0.04 0.08 -0.08 -0.04 0.95 0.86 1x31A1 ILE 739 H -0.24 0.62 -0.24 -0.55 8.25 7.83 1x31A1 ILE 739 HA -0.17 -0.05 0.32 -0.75 4.18 3.53 1x31A1 ILE 739 HB -0.60 0.19 0.04 -0.04 1.89 1.47 1x31A1 ILE 739 HG12 -0.45 0.35 -0.01 -0.04 1.49 1.34 1x31A1 ILE 739 HG13 -1.43 -0.04 -0.12 -0.04 1.21 -0.41 1x31A1 ILE 739 HG23 -0.33 -0.02 -0.18 -0.04 0.93 0.36 1x31A1 ILE 739 HD13 -0.13 -0.04 -0.10 -0.04 0.88 0.57 1x31A1 ALA 740 H -0.16 0.46 -0.26 -0.55 8.40 7.90 1x31A1 ALA 740 HA -0.07 0.11 0.33 -0.75 4.34 3.96 1x31A1 ALA 740 HB3 -0.05 0.04 0.10 -0.04 1.41 1.46 1x31A1 LYS 741 H -0.04 0.39 -0.50 -0.55 8.42 7.72 1x31A1 LYS 741 HA -0.01 0.07 0.54 -0.75 4.32 4.17 1x31A1 LYS 741 HB2 0.01 0.17 0.10 -0.04 1.87 2.11 1x31A1 LYS 741 HB3 -0.00 -0.08 0.02 -0.04 1.79 1.68 1x31A1 LYS 741 HG2 0.01 -0.06 0.00 -0.04 1.46 1.37 1x31A1 LYS 741 HG3 0.03 0.04 -0.06 -0.04 1.46 1.44 1x31A1 LYS 741 HD2 0.01 -0.04 0.04 -0.04 1.69 1.66 1x31A1 LYS 741 HD3 0.01 -0.07 -0.00 -0.04 1.68 1.58 1x31A1 LYS 741 HE2 0.21 -0.03 -0.11 -0.04 2.99 3.02 1x31A1 LYS 741 HE3 0.14 0.04 -0.04 -0.04 2.99 3.09 1x31A1 LEU 742 H -0.05 0.42 -0.21 -0.55 8.37 7.98 1x31A1 LEU 742 HA -0.02 0.06 0.64 -0.75 4.35 4.27 1x31A1 LEU 742 HB2 -0.05 0.15 0.09 -0.04 1.64 1.79 1x31A1 LEU 742 HB3 -0.02 -0.13 -0.03 -0.04 1.64 1.41 1x31A1 LEU 742 HG -0.03 -0.07 -0.08 -0.04 1.64 1.42 1x31A1 LEU 742 HD13 -0.05 0.05 -0.18 -0.04 0.93 0.71 1x31A1 LEU 742 HD23 -0.05 -0.02 -0.10 -0.04 0.89 0.68 1x31A1 ALA 743 H -0.04 0.59 -0.24 -0.55 8.40 8.17 1x31A1 ALA 743 HA -0.00 0.01 0.75 -0.75 4.34 4.34 1x31A1 ALA 743 HB3 0.00 0.01 -0.05 -0.04 1.41 1.32 1x31A1 SER 744 H -0.01 0.10 -0.07 -0.55 8.46 7.93 1x31A1 SER 744 HA -0.01 0.40 0.48 -0.75 4.49 4.61 1x31A1 SER 744 HB2 -0.00 0.00 0.02 -0.04 3.95 3.93 1x31A1 SER 744 HB3 -0.00 0.06 0.09 -0.04 3.93 4.03 1x31A1 SER 745 H 0.00 0.05 -0.15 -0.55 8.46 7.81 1x31A1 SER 745 HA 0.00 0.19 0.64 -0.75 4.49 4.56 1x31A1 SER 745 HB2 0.00 -0.00 0.14 -0.04 3.95 4.05 1x31A1 SER 745 HB3 0.00 -0.01 0.03 -0.04 3.93 3.91 1x31A1 LEU 746 H 0.01 0.42 -0.61 -0.55 8.37 7.64 1x31A1 LEU 746 HA 0.03 0.07 0.65 -0.75 4.35 4.34 1x31A1 LEU 746 HB2 0.03 -0.12 -0.09 -0.04 1.64 1.42 1x31A1 LEU 746 HB3 0.02 0.18 -0.00 -0.04 1.64 1.79 1x31A1 LEU 746 HG 0.11 -0.06 -0.16 -0.04 1.64 1.49 1x31A1 LEU 746 HD13 0.22 0.01 -0.54 -0.04 0.93 0.58 1x31A1 LEU 746 HD23 0.05 -0.02 -0.08 -0.04 0.89 0.80 1x31A1 ASP 747 H 0.04 0.17 0.08 -0.55 8.40 8.13 1x31A1 ASP 747 HA 0.04 0.08 0.55 -0.75 4.63 4.54 1x31A1 ASP 747 HB2 0.02 0.05 0.09 -0.04 2.71 2.84 1x31A1 ASP 747 HB3 0.04 0.06 0.16 -0.04 2.70 2.92 1x31A1 VAL 748 H 0.04 0.25 0.12 -0.55 8.24 8.10 1x31A1 VAL 748 HA 0.22 0.23 0.62 -0.75 4.13 4.44 1x31A1 VAL 748 HB -0.16 -0.04 0.11 -0.04 2.12 1.99 1x31A1 VAL 748 HG13 -0.14 0.04 -0.22 -0.04 0.97 0.61 1x31A1 VAL 748 HG23 -0.05 0.04 -0.06 -0.04 0.95 0.84 1x31A1 SER 749 H 0.08 0.00 -0.36 -0.55 8.46 7.64 1x31A1 SER 749 HA 0.06 0.11 0.42 -0.75 4.49 4.32 1x31A1 SER 749 HB2 0.04 -0.02 0.07 -0.04 3.95 4.00 1x31A1 SER 749 HB3 0.04 0.06 0.05 -0.04 3.93 4.04 1x31A1 ASN 750 H 0.05 0.13 0.15 -0.55 8.53 8.32 1x31A1 ASN 750 HA 0.10 0.31 0.34 -0.75 4.76 4.75 1x31A1 ASN 750 HB2 0.03 0.09 0.15 -0.04 2.88 3.12 1x31A1 ASN 750 HB3 0.03 -0.11 0.12 -0.04 2.79 2.79 1x31A1 ASN 750 HD21 -0.00 -0.01 -0.04 -0.04 7.03 6.94 1x31A1 ASN 750 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.68 1x31A1 ASP 751 H 0.04 0.04 -0.13 -0.55 8.40 7.81 1x31A1 ASP 751 HA 0.04 0.13 0.37 -0.75 4.63 4.42 1x31A1 ASP 751 HB2 0.02 0.04 0.03 -0.04 2.71 2.76 1x31A1 ASP 751 HB3 0.02 -0.01 0.05 -0.04 2.70 2.72 1x31A1 ALA 752 H 0.08 0.03 -0.57 -0.55 8.40 7.40 1x31A1 ALA 752 HA 0.02 0.11 0.61 -0.75 4.34 4.33 1x31A1 ALA 752 HB3 0.05 -0.02 -0.03 -0.04 1.41 1.37 1x31A1 PHE 753 H 0.20 0.42 -0.36 -0.55 8.34 8.05 1x31A1 PHE 753 HA 0.04 0.07 0.70 -0.75 4.62 4.66 1x31A1 PHE 753 HB2 0.08 0.09 -0.14 -0.04 3.15 3.15 1x31A1 PHE 753 HB3 0.16 0.01 0.02 -0.04 3.06 3.21 1x31A1 PHE 753 HD2 0.08 0.12 -0.22 -0.04 7.28 7.22 1x31A1 PHE 753 HE2 0.10 0.03 -0.17 -0.04 7.38 7.30 1x31A1 PHE 753 HZ 0.18 0.23 -0.07 -0.04 7.32 7.61 1x31A1 LYS 754 H 0.13 0.09 -0.08 -0.55 8.42 8.01 1x31A1 LYS 754 HA 0.15 0.17 0.57 -0.75 4.32 4.45 1x31A1 LYS 754 HB2 0.07 0.02 -0.01 -0.04 1.87 1.90 1x31A1 LYS 754 HB3 0.09 -0.08 0.11 -0.04 1.79 1.88 1x31A1 LYS 754 HG2 0.06 0.04 -0.01 -0.04 1.46 1.51 1x31A1 LYS 754 HG3 0.05 0.02 -0.09 -0.04 1.46 1.40 1x31A1 LYS 754 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 1x31A1 LYS 754 HD3 0.03 -0.05 0.01 -0.04 1.68 1.63 1x31A1 LYS 754 HE2 0.00 0.08 0.02 -0.04 2.99 3.05 1x31A1 LYS 754 HE3 0.00 -0.07 0.01 -0.04 2.99 2.90 1x31A1 PHE 755 H 0.21 0.07 0.15 -0.55 8.34 8.22 1x31A1 PHE 755 HA -0.04 0.07 0.51 -0.75 4.62 4.40 1x31A1 PHE 755 HB2 -0.04 0.02 0.13 -0.04 3.15 3.22 1x31A1 PHE 755 HB3 -0.02 -0.02 0.12 -0.04 3.06 3.09 1x31A1 PHE 755 HD2 -0.06 0.02 0.02 -0.04 7.28 7.21 1x31A1 PHE 755 HE2 -0.05 -0.04 0.01 -0.04 7.38 7.25 1x31A1 PHE 755 HZ -0.04 -0.01 0.04 -0.04 7.32 7.26 1x31A1 MET 756 H -0.54 0.46 0.37 -0.55 8.47 8.21 1x31A1 MET 756 HA -0.33 0.03 0.33 -0.75 4.52 3.81 1x31A1 MET 756 HB2 -0.30 0.20 -0.15 -0.04 2.15 1.85 1x31A1 MET 756 HB3 -0.19 0.00 0.26 -0.04 2.03 2.07 1x31A1 MET 756 HG2 -1.87 -0.02 -0.04 -0.04 2.63 0.66 1x31A1 MET 756 HG3 -0.39 -0.02 -0.01 -0.04 2.56 2.10 1x31A1 MET 756 HE3 -0.07 -0.03 -0.22 -0.04 2.10 1.74 1x31A1 ALA 757 H 0.08 0.27 -0.06 -0.55 8.40 8.14 1x31A1 ALA 757 HA 0.01 0.22 1.04 -0.75 4.34 4.85 1x31A1 ALA 757 HB3 0.00 0.04 0.03 -0.04 1.41 1.44 1x31A1 PHE 758 H -0.40 0.59 0.25 -0.55 8.34 8.23 1x31A1 PHE 758 HA 0.25 0.32 0.95 -0.75 4.62 5.39 1x31A1 PHE 758 HB2 0.10 -0.03 -0.19 -0.04 3.15 2.99 1x31A1 PHE 758 HB3 0.08 -0.08 -0.33 -0.04 3.06 2.69 1x31A1 PHE 758 HD2 0.02 -0.01 -0.50 -0.04 7.28 6.75 1x31A1 PHE 758 HE2 0.01 0.08 -0.12 -0.04 7.38 7.32 1x31A1 PHE 758 HZ -0.01 0.19 -0.25 -0.04 7.32 7.22 1x31A1 GLN 759 H 0.29 0.49 0.27 -0.55 8.47 8.98 1x31A1 GLN 759 HA -0.07 0.13 0.82 -0.75 4.36 4.49 1x31A1 GLN 759 HB2 -0.08 -0.03 0.01 -0.04 2.15 2.01 1x31A1 GLN 759 HB3 -0.09 0.02 -0.06 -0.04 2.02 1.84 1x31A1 GLN 759 HG2 -0.34 0.05 0.03 -0.04 2.40 2.10 1x31A1 GLN 759 HG3 -0.74 -0.03 -0.54 -0.04 2.39 1.04 1x31A1 GLN 759 HE21 -0.53 0.13 -0.03 -0.04 6.97 6.50 1x31A1 GLN 759 HE22 -1.55 -0.04 -0.05 -0.04 7.69 6.01 1x31A1 ASP 760 H 0.06 0.19 0.14 -0.55 8.40 8.25 1x31A1 ASP 760 HA 0.11 0.16 0.88 -0.75 4.63 5.03 1x31A1 ASP 760 HB2 0.06 -0.02 0.23 -0.04 2.71 2.94 1x31A1 ASP 760 HB3 0.07 0.04 0.08 -0.04 2.70 2.84 1x31A1 VAL 761 H 0.08 0.39 0.27 -0.55 8.24 8.43 1x31A1 VAL 761 HA 0.03 0.21 0.98 -0.75 4.13 4.61 1x31A1 VAL 761 HB 0.04 0.00 -0.07 -0.04 2.12 2.05 1x31A1 VAL 761 HG13 0.08 0.05 -0.33 -0.04 0.97 0.73 1x31A1 VAL 761 HG23 0.06 -0.02 -0.32 -0.04 0.95 0.63 1x31A1 THR 762 H 0.02 0.21 0.07 -0.55 8.28 8.04 1x31A1 THR 762 HA 0.02 0.12 0.77 -0.75 4.39 4.55 1x31A1 THR 762 HB 0.01 -0.01 0.07 -0.04 4.32 4.35 1x31A1 THR 762 HG23 0.01 0.05 -0.27 -0.04 1.22 0.96 1x31A1 LEU 763 H 0.00 0.59 0.07 -0.55 8.37 8.49 1x31A1 LEU 763 HA 0.00 0.14 0.42 -0.75 4.35 4.15 1x31A1 LEU 763 HB2 -0.02 -0.23 0.11 -0.04 1.64 1.46 1x31A1 LEU 763 HB3 -0.01 0.06 0.13 -0.04 1.64 1.78 1x31A1 LEU 763 HG 0.01 0.20 -0.00 -0.04 1.64 1.80 1x31A1 LEU 763 HD13 0.00 -0.03 -0.06 -0.04 0.93 0.80 1x31A1 LEU 763 HD23 0.01 -0.01 -0.19 -0.04 0.89 0.66 1x31A1 ASP 764 H -0.01 0.73 0.37 -0.55 8.40 8.94 1x31A1 ASP 764 HA -0.00 0.06 0.35 -0.75 4.63 4.29 1x31A1 ASP 764 HB2 -0.00 0.02 0.13 -0.04 2.71 2.81 1x31A1 ASP 764 HB3 -0.00 0.00 0.05 -0.04 2.70 2.70 1x31A1 SER 765 H -0.01 0.05 -0.26 -0.55 8.46 7.70 1x31A1 SER 765 HA -0.00 0.09 0.38 -0.75 4.49 4.20 1x31A1 SER 765 HB2 -0.01 0.03 0.02 -0.04 3.95 3.95 1x31A1 SER 765 HB3 -0.00 0.03 0.07 -0.04 3.93 3.99 1x31A1 GLY 766 H -0.02 0.34 -0.37 -0.55 8.43 7.84 1x31A1 GLY 766 HA2 -0.01 0.07 0.18 -0.51 4.01 3.74 1x31A1 GLY 766 HA3 -0.01 0.17 0.81 -0.51 4.01 4.47 1x31A1 ILE 767 H -0.07 -0.04 -0.06 -0.55 8.25 7.53 1x31A1 ILE 767 HA -0.19 0.10 0.60 -0.75 4.18 3.94 1x31A1 ILE 767 HB -0.10 -0.08 0.09 -0.04 1.89 1.76 1x31A1 ILE 767 HG12 -0.79 0.05 -0.05 -0.04 1.49 0.66 1x31A1 ILE 767 HG13 -0.18 -0.04 -0.13 -0.04 1.21 0.82 1x31A1 ILE 767 HG23 -0.20 0.04 -0.13 -0.04 0.93 0.60 1x31A1 ILE 767 HD13 -0.06 -0.00 -0.03 -0.04 0.88 0.74 1x31A1 GLU 768 H 0.00 0.13 0.24 -0.55 8.60 8.43 1x31A1 GLU 768 HA 0.03 0.07 0.54 -0.75 4.29 4.17 1x31A1 GLU 768 HB2 0.05 0.02 0.14 -0.04 2.09 2.26 1x31A1 GLU 768 HB3 0.07 -0.06 0.16 -0.04 1.99 2.12 1x31A1 GLU 768 HG2 0.05 -0.04 -0.02 -0.04 2.34 2.29 1x31A1 GLU 768 HG3 0.05 0.01 -0.20 -0.04 2.34 2.17 1x31A1 ALA 769 H 0.05 0.69 0.46 -0.55 8.40 9.04 1x31A1 ALA 769 HA 0.06 0.25 0.81 -0.75 4.34 4.70 1x31A1 ALA 769 HB3 0.05 -0.04 -0.12 -0.04 1.41 1.26 1x31A1 ARG 770 H 0.08 0.42 0.31 -0.55 8.46 8.72 1x31A1 ARG 770 HA 0.13 0.21 0.95 -0.75 4.34 4.87 1x31A1 ARG 770 HB2 0.07 0.01 -0.08 -0.04 1.90 1.86 1x31A1 ARG 770 HB3 0.06 -0.03 0.13 -0.04 1.80 1.91 1x31A1 ARG 770 HG2 0.02 -0.04 -0.25 -0.04 1.67 1.36 1x31A1 ARG 770 HG3 0.21 0.05 -0.24 -0.04 1.67 1.65 1x31A1 ARG 770 HD2 -0.33 -0.01 -0.20 -0.04 3.22 2.64 1x31A1 ARG 770 HD3 0.08 0.01 -0.14 -0.04 3.22 3.13 1x31A1 ILE 771 H 0.22 0.61 0.28 -0.55 8.25 8.81 1x31A1 ILE 771 HA 0.18 0.40 1.07 -0.75 4.18 5.08 1x31A1 ILE 771 HB 0.38 0.02 0.12 -0.04 1.89 2.37 1x31A1 ILE 771 HG12 0.10 -0.01 -0.16 -0.04 1.49 1.38 1x31A1 ILE 771 HG13 0.13 -0.09 -0.22 -0.04 1.21 0.99 1x31A1 ILE 771 HG23 0.20 -0.00 -0.23 -0.04 0.93 0.86 1x31A1 ILE 771 HD13 0.06 0.01 -0.14 -0.04 0.88 0.76 1x31A1 SER 772 H 0.16 0.51 0.36 -0.55 8.46 8.94 1x31A1 SER 772 HA 0.36 0.34 1.11 -0.75 4.49 5.54 1x31A1 SER 772 HB2 0.03 -0.08 0.05 -0.04 3.95 3.91 1x31A1 SER 772 HB3 0.07 0.03 -0.16 -0.04 3.93 3.82 1x31A1 ARG 773 H 0.19 0.80 0.24 -0.55 8.46 9.13 1x31A1 ARG 773 HA -0.30 0.33 0.88 -0.75 4.34 4.49 1x31A1 ARG 773 HB2 0.03 0.02 0.32 -0.04 1.90 2.24 1x31A1 ARG 773 HB3 -0.13 -0.14 0.28 -0.04 1.80 1.77 1x31A1 ARG 773 HG2 -1.15 0.06 0.01 -0.04 1.67 0.55 1x31A1 ARG 773 HG3 -0.71 -0.01 -0.08 -0.04 1.67 0.83 1x31A1 ARG 773 HD2 -0.34 0.03 -0.09 -0.04 3.22 2.78 1x31A1 ARG 773 HD3 0.07 0.23 -0.41 -0.04 3.22 3.07 1x31A1 ILE 774 H -0.08 0.37 -0.16 -0.55 8.25 7.84 1x31A1 ILE 774 HA -0.17 0.13 0.80 -0.75 4.18 4.19 1x31A1 ILE 774 HB -0.08 -0.02 -0.04 -0.04 1.89 1.71 1x31A1 ILE 774 HG12 -0.13 0.05 -0.25 -0.04 1.49 1.12 1x31A1 ILE 774 HG13 -0.07 -0.08 -0.43 -0.04 1.21 0.59 1x31A1 ILE 774 HG23 -0.11 -0.01 -0.20 -0.04 0.93 0.58 1x31A1 ILE 774 HD13 -0.23 -0.00 -0.16 -0.04 0.88 0.44 1x31A1 SER 775 H 0.05 0.26 0.09 -0.55 8.46 8.31 1x31A1 SER 775 HA 0.10 0.14 0.90 -0.75 4.49 4.88 1x31A1 SER 775 HB2 0.12 0.13 -0.16 -0.04 3.95 4.00 1x31A1 SER 775 HB3 0.28 0.05 0.03 -0.04 3.93 4.25 1x31A1 PHE 776 H 0.24 0.19 0.02 -0.55 8.34 8.25 1x31A1 PHE 776 HA -0.19 0.23 0.70 -0.75 4.62 4.61 1x31A1 PHE 776 HB2 -0.01 -0.03 -0.12 -0.04 3.15 2.94 1x31A1 PHE 776 HB3 0.09 0.01 -0.04 -0.04 3.06 3.07 1x31A1 PHE 776 HD2 -0.18 0.02 -0.03 -0.04 7.28 7.05 1x31A1 PHE 776 HE2 -0.05 -0.02 -0.07 -0.04 7.38 7.20 1x31A1 PHE 776 HZ 0.06 0.19 -0.12 -0.04 7.32 7.41 1x31A1 SER 777 H 0.21 -0.07 -0.16 -0.55 8.46 7.90 1x31A1 SER 777 HA 0.06 0.27 0.67 -0.75 4.49 4.75 1x31A1 SER 777 HB2 0.01 0.06 -0.06 -0.04 3.95 3.91 1x31A1 SER 777 HB3 0.09 0.00 -0.18 -0.04 3.93 3.80 1x31A1 GLY 778 H 0.18 -0.02 -0.13 -0.55 8.43 7.90 1x31A1 GLY 778 HA2 0.07 0.04 0.23 -0.51 4.01 3.84 1x31A1 GLY 778 HA3 0.03 0.24 0.65 -0.51 4.01 4.41 1x31A1 GLU 779 H 0.05 -0.08 -0.57 -0.55 8.60 7.44 1x31A1 GLU 779 HA -0.01 0.22 0.38 -0.75 4.29 4.12 1x31A1 GLU 779 HB2 0.01 -0.12 -0.13 -0.04 2.09 1.81 1x31A1 GLU 779 HB3 -0.00 0.00 0.04 -0.04 1.99 1.99 1x31A1 GLU 779 HG2 0.03 -0.01 -0.19 -0.04 2.34 2.13 1x31A1 GLU 779 HG3 -0.03 0.02 -0.18 -0.04 2.34 2.12 1x31A1 LEU 780 H -0.03 0.11 0.01 -0.55 8.37 7.91 1x31A1 LEU 780 HA -0.10 0.24 0.46 -0.75 4.35 4.20 1x31A1 LEU 780 HB2 -0.05 -0.07 0.04 -0.04 1.64 1.53 1x31A1 LEU 780 HB3 -0.02 0.06 -0.02 -0.04 1.64 1.62 1x31A1 LEU 780 HG -0.04 -0.03 -0.22 -0.04 1.64 1.31 1x31A1 LEU 780 HD13 -0.20 -0.01 0.08 -0.04 0.93 0.75 1x31A1 LEU 780 HD23 0.11 0.00 0.04 -0.04 0.89 1.00 1x31A1 ALA 781 H -0.27 0.26 0.17 -0.55 8.40 8.01 1x31A1 ALA 781 HA -0.01 0.29 0.80 -0.75 4.34 4.67 1x31A1 ALA 781 HB3 0.02 -0.03 -0.15 -0.04 1.41 1.20 1x31A1 PHE 782 H 0.14 0.59 0.28 -0.55 8.34 8.79 1x31A1 PHE 782 HA -0.07 0.27 0.93 -0.75 4.62 4.99 1x31A1 PHE 782 HB2 -0.07 -0.03 0.09 -0.04 3.15 3.10 1x31A1 PHE 782 HB3 -0.09 -0.02 -0.10 -0.04 3.06 2.81 1x31A1 PHE 782 HD2 -0.29 -0.00 -0.25 -0.04 7.28 6.69 1x31A1 PHE 782 HE2 -0.59 -0.02 -0.18 -0.04 7.38 6.55 1x31A1 PHE 782 HZ -0.21 0.12 -0.06 -0.04 7.32 7.13 1x31A1 GLU 783 H 0.09 0.73 0.38 -0.55 8.60 9.25 1x31A1 GLU 783 HA 0.08 0.20 1.09 -0.75 4.29 4.90 1x31A1 GLU 783 HB2 0.03 -0.04 0.20 -0.04 2.09 2.24 1x31A1 GLU 783 HB3 0.04 -0.01 -0.07 -0.04 1.99 1.91 1x31A1 GLU 783 HG2 0.04 -0.03 -0.13 -0.04 2.34 2.18 1x31A1 GLU 783 HG3 0.00 0.09 -0.03 -0.04 2.34 2.36 1x31A1 ILE 784 H 0.07 0.75 0.33 -0.55 8.25 8.86 1x31A1 ILE 784 HA 0.09 0.19 0.82 -0.75 4.18 4.52 1x31A1 ILE 784 HB 0.06 -0.09 0.20 -0.04 1.89 2.01 1x31A1 ILE 784 HG12 0.04 0.02 -0.14 -0.04 1.49 1.37 1x31A1 ILE 784 HG13 0.06 0.03 -0.10 -0.04 1.21 1.16 1x31A1 ILE 784 HG23 0.05 -0.01 -0.21 -0.04 0.93 0.72 1x31A1 ILE 784 HD13 -0.02 -0.01 -0.08 -0.04 0.88 0.73 1x31A1 ALA 785 H 0.08 0.61 0.32 -0.55 8.40 8.87 1x31A1 ALA 785 HA 0.07 0.27 1.02 -0.75 4.34 4.95 1x31A1 ALA 785 HB3 0.06 -0.01 0.05 -0.04 1.41 1.48 1x31A1 ILE 786 H 0.07 0.42 0.23 -0.55 8.25 8.42 1x31A1 ILE 786 HA 0.08 0.27 0.87 -0.75 4.18 4.64 1x31A1 ILE 786 HB 0.16 0.04 0.04 -0.04 1.89 2.09 1x31A1 ILE 786 HG12 0.11 -0.02 -0.23 -0.04 1.49 1.32 1x31A1 ILE 786 HG13 0.10 -0.01 -0.15 -0.04 1.21 1.11 1x31A1 ILE 786 HG23 0.06 0.08 -0.23 -0.04 0.93 0.80 1x31A1 ILE 786 HD13 0.17 -0.09 -0.45 -0.04 0.88 0.47 1x31A1 PRO 787 HA -0.09 0.34 0.66 -0.51 4.44 4.84 1x31A1 PRO 787 HB2 0.16 -0.09 0.13 -0.04 2.28 2.44 1x31A1 PRO 787 HB3 -0.28 0.06 0.16 -0.04 2.02 1.92 1x31A1 PRO 787 HG2 0.23 0.03 0.12 -0.04 2.03 2.37 1x31A1 PRO 787 HG3 0.04 0.07 0.10 -0.04 2.03 2.20 1x31A1 PRO 787 HD2 0.29 0.07 0.24 -0.04 3.68 4.23 1x31A1 PRO 787 HD3 0.11 0.26 0.22 -0.04 3.65 4.20 1x31A1 ALA 788 H -0.15 0.84 0.33 -0.55 8.40 8.89 1x31A1 ALA 788 HA 0.03 -0.07 0.40 -0.75 4.34 3.94 1x31A1 ALA 788 HB3 -0.06 0.03 0.01 -0.04 1.41 1.35 1x31A1 TRP 789 H -0.27 0.17 -0.18 -0.55 7.97 7.14 1x31A1 TRP 789 HA -0.02 0.08 0.49 -0.75 4.62 4.42 1x31A1 TRP 789 HB2 -0.10 0.02 0.18 -0.04 3.23 3.29 1x31A1 TRP 789 HB3 -0.06 0.03 0.12 -0.04 3.23 3.28 1x31A1 TRP 789 HD1 -0.67 0.05 -0.27 -0.04 7.22 6.29 1x31A1 TRP 789 HE1 -0.19 0.02 -0.01 -0.04 10.20 9.98 1x31A1 TRP 789 HE3 -0.04 -0.00 0.03 -0.04 7.59 7.54 1x31A1 TRP 789 HZ2 -0.02 0.02 0.01 -0.04 7.44 7.41 1x31A1 TRP 789 HZ3 -0.02 0.01 0.02 -0.04 7.13 7.10 1x31A1 TRP 789 HH2 -0.01 0.02 0.01 -0.04 7.19 7.17 1x31A1 HIS 790 H 0.29 0.71 -0.42 -0.55 8.41 8.45 1x31A1 HIS 790 HA 0.17 0.15 0.80 -0.75 4.63 5.00 1x31A1 HIS 790 HB2 0.18 0.21 -0.00 -0.04 3.26 3.61 1x31A1 HIS 790 HB3 0.14 -0.10 0.08 -0.04 3.20 3.27 1x31A1 HIS 790 HD2 0.28 0.04 0.06 -0.04 6.97 7.30 1x31A1 HIS 790 HE1 0.02 0.04 -0.04 -0.04 7.75 7.72 1x31A1 GLY 791 H 0.18 0.60 -0.07 -0.55 8.43 8.59 1x31A1 GLY 791 HA2 0.14 0.03 0.28 -0.51 4.01 3.95 1x31A1 GLY 791 HA3 0.10 0.04 0.31 -0.51 4.01 3.94 1x31A1 LEU 792 H 0.11 0.23 -0.23 -0.55 8.37 7.93 1x31A1 LEU 792 HA 0.05 0.02 0.39 -0.75 4.35 4.06 1x31A1 LEU 792 HB2 0.08 0.10 0.10 -0.04 1.64 1.88 1x31A1 LEU 792 HB3 0.11 0.04 -0.03 -0.04 1.64 1.73 1x31A1 LEU 792 HG 0.05 0.00 0.11 -0.04 1.64 1.76 1x31A1 LEU 792 HD13 0.11 0.02 0.01 -0.04 0.93 1.02 1x31A1 LEU 792 HD23 0.19 -0.01 0.01 -0.04 0.89 1.04 1x31A1 GLN 793 H 0.14 0.13 -0.23 -0.55 8.47 7.97 1x31A1 GLN 793 HA 0.11 0.06 0.36 -0.75 4.36 4.13 1x31A1 GLN 793 HB2 0.14 0.01 0.10 -0.04 2.15 2.36 1x31A1 GLN 793 HB3 0.17 0.12 0.14 -0.04 2.02 2.42 1x31A1 GLN 793 HG2 0.09 0.02 -0.02 -0.04 2.40 2.45 1x31A1 GLN 793 HG3 0.07 -0.01 -0.23 -0.04 2.39 2.17 1x31A1 GLN 793 HE21 0.05 0.03 -0.01 -0.04 6.97 7.01 1x31A1 GLN 793 HE22 0.04 -0.03 -0.06 -0.04 7.69 7.61 1x31A1 VAL 794 H 0.13 0.64 -0.12 -0.55 8.24 8.34 1x31A1 VAL 794 HA 0.04 0.03 0.40 -0.75 4.13 3.85 1x31A1 VAL 794 HB 0.12 0.05 0.01 -0.04 2.12 2.26 1x31A1 VAL 794 HG13 0.05 -0.01 -0.19 -0.04 0.97 0.78 1x31A1 VAL 794 HG23 0.07 0.02 -0.06 -0.04 0.95 0.94 1x31A1 TRP 795 H 0.21 0.56 -0.17 -0.55 7.97 8.02 1x31A1 TRP 795 HA -0.17 -0.01 0.36 -0.75 4.62 4.05 1x31A1 TRP 795 HB2 -0.18 -0.01 0.11 -0.04 3.23 3.10 1x31A1 TRP 795 HB3 -0.27 0.10 0.19 -0.04 3.23 3.21 1x31A1 TRP 795 HD1 -1.56 0.05 -0.23 -0.04 7.22 5.43 1x31A1 TRP 795 HE1 -4.47 0.06 -0.12 -0.04 10.20 5.64 1x31A1 TRP 795 HE3 -0.13 -0.01 -0.05 -0.04 7.59 7.36 1x31A1 TRP 795 HZ2 -0.33 0.07 -0.08 -0.04 7.44 7.05 1x31A1 TRP 795 HZ3 -0.07 0.00 -0.63 -0.04 7.13 6.39 1x31A1 TRP 795 HH2 -0.10 0.05 -0.21 -0.04 7.19 6.89 1x31A1 GLU 796 H 0.09 0.63 -0.17 -0.55 8.60 8.60 1x31A1 GLU 796 HA -0.06 0.03 0.46 -0.75 4.29 3.96 1x31A1 GLU 796 HB2 0.11 0.12 0.11 -0.04 2.09 2.39 1x31A1 GLU 796 HB3 0.17 -0.03 0.03 -0.04 1.99 2.12 1x31A1 GLU 796 HG2 0.28 -0.04 0.00 -0.04 2.34 2.55 1x31A1 GLU 796 HG3 0.16 0.20 0.07 -0.04 2.34 2.73 1x31A1 ASP 797 H 0.00 0.40 -0.24 -0.55 8.40 8.01 1x31A1 ASP 797 HA 0.01 0.05 0.51 -0.75 4.63 4.44 1x31A1 ASP 797 HB2 -0.01 0.08 0.17 -0.04 2.71 2.91 1x31A1 ASP 797 HB3 -0.01 -0.02 0.01 -0.04 2.70 2.64 1x31A1 VAL 798 H -0.14 0.53 -0.13 -0.55 8.24 7.95 1x31A1 VAL 798 HA -0.11 0.06 0.34 -0.75 4.13 3.67 1x31A1 VAL 798 HB -0.43 0.09 0.05 -0.04 2.12 1.79 1x31A1 VAL 798 HG13 -0.21 -0.01 -0.20 -0.04 0.97 0.50 1x31A1 VAL 798 HG23 -0.11 0.07 -0.04 -0.04 0.95 0.83 1x31A1 TYR 799 H -0.25 0.45 -0.24 -0.55 8.29 7.70 1x31A1 TYR 799 HA -0.28 0.03 0.29 -0.75 4.56 3.84 1x31A1 TYR 799 HB2 -0.66 0.04 0.08 -0.04 3.06 2.49 1x31A1 TYR 799 HB3 -0.14 0.07 0.12 -0.04 2.98 2.99 1x31A1 TYR 799 HD2 0.03 -0.02 -0.07 -0.04 7.15 7.05 1x31A1 TYR 799 HE2 0.22 0.04 -0.02 -0.04 6.85 7.05 1x31A1 ALA 800 H 0.02 0.51 -0.19 -0.55 8.40 8.20 1x31A1 ALA 800 HA -0.12 0.01 0.42 -0.75 4.34 3.90 1x31A1 ALA 800 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 1x31A1 ALA 801 H -0.05 0.67 -0.14 -0.55 8.40 8.33 1x31A1 ALA 801 HA -0.04 0.00 0.39 -0.75 4.34 3.94 1x31A1 ALA 801 HB3 -0.02 -0.00 0.07 -0.04 1.41 1.41 1x31A1 GLY 802 H -0.09 0.44 -0.51 -0.55 8.43 7.72 1x31A1 GLY 802 HA2 0.22 0.10 0.62 -0.51 4.01 4.45 1x31A1 GLY 802 HA3 0.01 0.03 0.22 -0.51 4.01 3.76 1x31A1 GLN 803 H -0.15 0.47 -0.28 -0.55 8.47 7.96 1x31A1 GLN 803 HA -0.19 0.05 0.41 -0.75 4.36 3.87 1x31A1 GLN 803 HB2 -0.15 0.01 0.14 -0.04 2.15 2.11 1x31A1 GLN 803 HB3 -0.15 -0.06 0.05 -0.04 2.02 1.83 1x31A1 GLN 803 HG2 -0.26 0.21 0.34 -0.04 2.40 2.65 1x31A1 GLN 803 HG3 -0.16 -0.09 0.11 -0.04 2.39 2.22 1x31A1 GLN 803 HE21 -0.28 -0.02 -0.04 -0.04 6.97 6.59 1x31A1 GLN 803 HE22 -0.12 -0.04 -0.01 -0.04 7.69 7.48 1x31A1 GLU 804 H -0.23 0.23 -0.20 -0.55 8.60 7.85 1x31A1 GLU 804 HA -0.20 0.07 0.39 -0.75 4.29 3.80 1x31A1 GLU 804 HB2 -0.39 -0.01 0.10 -0.04 2.09 1.75 1x31A1 GLU 804 HB3 -0.27 -0.02 0.07 -0.04 1.99 1.73 1x31A1 GLU 804 HG2 -0.49 0.09 -0.03 -0.04 2.34 1.87 1x31A1 GLU 804 HG3 -1.66 0.04 -0.27 -0.04 2.34 0.41 1x31A1 PHE 805 H -0.09 0.39 -0.73 -0.55 8.34 7.36 1x31A1 PHE 805 HA -0.03 0.16 0.80 -0.75 4.62 4.80 1x31A1 PHE 805 HB2 -0.05 0.07 -0.01 -0.04 3.15 3.12 1x31A1 PHE 805 HB3 -0.03 -0.05 0.06 -0.04 3.06 2.99 1x31A1 PHE 805 HD2 -0.04 0.04 -0.03 -0.04 7.28 7.20 1x31A1 PHE 805 HE2 -0.04 0.02 -0.10 -0.04 7.38 7.22 1x31A1 PHE 805 HZ -0.03 -0.02 -0.07 -0.04 7.32 7.15 1x31A1 ASN 806 H -0.02 0.49 -0.16 -0.55 8.53 8.29 1x31A1 ASN 806 HA -0.00 0.03 0.33 -0.75 4.76 4.36 1x31A1 ASN 806 HB2 0.02 -0.04 -0.12 -0.04 2.88 2.70 1x31A1 ASN 806 HB3 0.04 0.17 0.05 -0.04 2.79 3.01 1x31A1 ASN 806 HD21 0.03 -0.06 0.04 -0.04 7.03 7.00 1x31A1 ASN 806 HD22 0.02 0.02 0.08 -0.04 7.74 7.83 1x31A1 ILE 807 H -0.00 0.34 -0.17 -0.55 8.25 7.87 1x31A1 ILE 807 HA 0.03 0.22 0.28 -0.75 4.18 3.96 1x31A1 ILE 807 HB 0.00 -0.02 -0.05 -0.04 1.89 1.79 1x31A1 ILE 807 HG12 -0.03 -0.07 -0.42 -0.04 1.49 0.92 1x31A1 ILE 807 HG13 -0.01 0.01 -0.39 -0.04 1.21 0.78 1x31A1 ILE 807 HG23 -0.13 0.01 -0.19 -0.04 0.93 0.58 1x31A1 ILE 807 HD13 -0.12 -0.01 -0.27 -0.04 0.88 0.44 1x31A1 THR 808 H 0.05 0.53 0.42 -0.55 8.28 8.74 1x31A1 THR 808 HA 0.11 0.23 1.06 -0.75 4.39 5.04 1x31A1 THR 808 HB 0.06 -0.06 0.22 -0.04 4.32 4.50 1x31A1 THR 808 HG23 0.09 -0.01 -0.08 -0.04 1.22 1.18 1x31A1 PRO 809 HA -0.03 0.11 0.68 -0.51 4.44 4.69 1x31A1 PRO 809 HB2 -0.53 -0.03 0.01 -0.04 2.28 1.68 1x31A1 PRO 809 HB3 -0.06 -0.02 0.07 -0.04 2.02 1.97 1x31A1 PRO 809 HG2 -0.25 0.02 0.10 -0.04 2.03 1.85 1x31A1 PRO 809 HG3 0.19 0.05 0.05 -0.04 2.03 2.28 1x31A1 PRO 809 HD2 0.15 0.15 0.28 -0.04 3.68 4.22 1x31A1 PRO 809 HD3 0.23 0.16 0.07 -0.04 3.65 4.08 1x31A1 TYR 810 H -0.09 0.65 0.44 -0.55 8.29 8.74 1x31A1 TYR 810 HA 0.23 0.07 0.76 -0.75 4.56 4.87 1x31A1 TYR 810 HB2 0.12 -0.17 0.08 -0.04 3.06 3.05 1x31A1 TYR 810 HB3 0.07 0.17 -0.16 -0.04 2.98 3.02 1x31A1 TYR 810 HD2 0.07 0.10 -0.13 -0.04 7.15 7.15 1x31A1 TYR 810 HE2 0.07 -0.01 -0.32 -0.04 6.85 6.55 1x31A1 GLY 811 H 0.39 0.03 0.03 -0.55 8.43 8.34 1x31A1 GLY 811 HA2 0.16 0.24 0.78 -0.51 4.01 4.67 1x31A1 GLY 811 HA3 0.19 -0.02 -0.17 -0.51 4.01 3.51 1x31A1 THR 812 H 0.17 0.63 0.33 -0.55 8.28 8.87 1x31A1 THR 812 HA 0.10 0.04 0.38 -0.75 4.39 4.16 1x31A1 THR 812 HB -0.11 0.00 0.02 -0.04 4.32 4.19 1x31A1 THR 812 HG23 0.06 0.06 0.03 -0.04 1.22 1.33 1x31A1 GLU 813 H 0.33 0.47 0.04 -0.55 8.60 8.89 1x31A1 GLU 813 HA 0.12 0.09 0.45 -0.75 4.29 4.19 1x31A1 GLU 813 HB2 0.04 0.06 0.16 -0.04 2.09 2.31 1x31A1 GLU 813 HB3 0.01 -0.04 0.17 -0.04 1.99 2.10 1x31A1 GLU 813 HG2 -0.18 -0.01 -0.00 -0.04 2.34 2.11 1x31A1 GLU 813 HG3 0.07 -0.02 -0.11 -0.04 2.34 2.24 1x31A1 THR 814 H 0.17 0.14 -0.08 -0.55 8.28 7.96 1x31A1 THR 814 HA -0.00 0.06 0.44 -0.75 4.39 4.13 1x31A1 THR 814 HB 0.33 0.06 0.04 -0.04 4.32 4.70 1x31A1 THR 814 HG23 -0.26 0.02 -0.18 -0.04 1.22 0.76 1x31A1 MET 815 H 0.26 0.41 -0.37 -0.55 8.47 8.23 1x31A1 MET 815 HA 0.28 0.01 0.31 -0.75 4.52 4.37 1x31A1 MET 815 HB2 0.33 0.06 -0.03 -0.04 2.15 2.47 1x31A1 MET 815 HB3 0.26 0.17 0.09 -0.04 2.03 2.51 1x31A1 MET 815 HG2 0.40 -0.01 -0.08 -0.04 2.63 2.89 1x31A1 MET 815 HG3 0.33 -0.04 -0.09 -0.04 2.56 2.72 1x31A1 MET 815 HE3 0.57 0.00 -0.22 -0.04 2.10 2.41 1x31A1 HIS 816 H 0.17 0.47 -0.23 -0.55 8.41 8.27 1x31A1 HIS 816 HA -0.01 0.02 0.39 -0.75 4.63 4.28 1x31A1 HIS 816 HB2 0.11 0.15 0.18 -0.04 3.26 3.66 1x31A1 HIS 816 HB3 0.09 -0.05 -0.02 -0.04 3.20 3.18 1x31A1 HIS 816 HD2 0.24 0.00 -0.02 -0.04 6.97 7.15 1x31A1 HIS 816 HE1 0.13 -0.07 -0.04 -0.04 7.75 7.72 1x31A1 VAL 817 H -0.15 0.36 -0.22 -0.55 8.24 7.68 1x31A1 VAL 817 HA -0.94 0.02 0.38 -0.75 4.13 2.83 1x31A1 VAL 817 HB -0.15 0.08 0.24 -0.04 2.12 2.24 1x31A1 VAL 817 HG13 -0.08 -0.00 -0.12 -0.04 0.97 0.73 1x31A1 VAL 817 HG23 -0.14 0.07 0.02 -0.04 0.95 0.86 1x31A1 LEU 818 H -0.13 0.56 0.04 -0.55 8.37 8.29 1x31A1 LEU 818 HA -0.16 0.01 0.36 -0.75 4.35 3.81 1x31A1 LEU 818 HB2 -0.05 0.04 0.11 -0.04 1.64 1.70 1x31A1 LEU 818 HB3 -0.08 -0.02 0.02 -0.04 1.64 1.52 1x31A1 LEU 818 HG -0.18 0.13 0.13 -0.04 1.64 1.67 1x31A1 LEU 818 HD13 -0.29 -0.03 -0.12 -0.04 0.93 0.46 1x31A1 LEU 818 HD23 -0.21 -0.00 0.04 -0.04 0.89 0.68 1x31A1 ARG 819 H -0.09 0.43 -0.18 -0.55 8.46 8.07 1x31A1 ARG 819 HA -0.19 0.10 0.49 -0.75 4.34 3.98 1x31A1 ARG 819 HB2 -0.90 0.23 0.17 -0.04 1.90 1.36 1x31A1 ARG 819 HB3 -0.18 0.25 0.15 -0.04 1.80 1.98 1x31A1 ARG 819 HG2 -0.32 -0.09 -0.31 -0.04 1.67 0.90 1x31A1 ARG 819 HG3 -0.84 -0.09 -0.19 -0.04 1.67 0.51 1x31A1 ARG 819 HD2 -0.09 -0.12 -0.09 -0.04 3.22 2.88 1x31A1 ARG 819 HD3 -0.14 0.17 -0.12 -0.04 3.22 3.09 1x31A1 ALA 820 H -0.13 0.43 -0.40 -0.55 8.40 7.75 1x31A1 ALA 820 HA 0.02 0.10 0.48 -0.75 4.34 4.19 1x31A1 ALA 820 HB3 0.15 0.01 0.07 -0.04 1.41 1.61 1x31A1 GLU 821 H -0.07 0.47 -0.22 -0.55 8.60 8.23 1x31A1 GLU 821 HA -0.42 0.01 0.47 -0.75 4.29 3.59 1x31A1 GLU 821 HB2 -0.18 0.27 0.11 -0.04 2.09 2.26 1x31A1 GLU 821 HB3 -0.24 -0.14 0.10 -0.04 1.99 1.67 1x31A1 GLU 821 HG2 -0.39 -0.09 -0.03 -0.04 2.34 1.79 1x31A1 GLU 821 HG3 -0.02 0.39 0.02 -0.04 2.34 2.69 1x31A1 LYS 822 H -0.33 0.26 -0.57 -0.55 8.42 7.22 1x31A1 LYS 822 HA -0.33 0.16 0.74 -0.75 4.32 4.15 1x31A1 LYS 822 HB2 -1.42 0.07 -0.04 -0.04 1.87 0.44 1x31A1 LYS 822 HB3 -1.26 -0.05 -0.01 -0.04 1.79 0.44 1x31A1 LYS 822 HG2 -0.22 0.11 -0.15 -0.04 1.46 1.16 1x31A1 LYS 822 HG3 -0.22 -0.16 -0.53 -0.04 1.46 0.52 1x31A1 LYS 822 HD2 -0.15 0.13 -0.11 -0.04 1.69 1.52 1x31A1 LYS 822 HD3 -0.01 -0.05 -0.09 -0.04 1.68 1.49 1x31A1 LYS 822 HE2 -0.09 -0.13 -0.08 -0.04 2.99 2.64 1x31A1 LYS 822 HE3 -0.28 -0.02 -0.02 -0.04 2.99 2.63 1x31A1 GLY 823 H -0.20 0.26 -0.38 -0.55 8.43 7.56 1x31A1 GLY 823 HA2 -0.01 0.08 0.25 -0.51 4.01 3.82 1x31A1 GLY 823 HA3 -0.08 0.01 0.23 -0.51 4.01 3.66 1x31A1 PHE 824 H -0.40 0.32 -0.18 -0.55 8.34 7.53 1x31A1 PHE 824 HA 0.02 0.07 0.43 -0.75 4.62 4.38 1x31A1 PHE 824 HB2 -0.50 0.01 -0.07 -0.04 3.15 2.55 1x31A1 PHE 824 HB3 -0.04 -0.07 -0.00 -0.04 3.06 2.91 1x31A1 PHE 824 HD2 -0.39 0.08 -0.08 -0.04 7.28 6.84 1x31A1 PHE 824 HE2 -0.08 -0.11 -0.37 -0.04 7.38 6.78 1x31A1 PHE 824 HZ -0.04 -0.02 -0.14 -0.04 7.32 7.07 1x31A1 ILE 825 H 0.28 0.09 0.10 -0.55 8.25 8.16 1x31A1 ILE 825 HA 0.18 0.23 0.76 -0.75 4.18 4.59 1x31A1 ILE 825 HB 0.15 -0.14 -0.12 -0.04 1.89 1.74 1x31A1 ILE 825 HG12 0.17 0.07 -0.08 -0.04 1.49 1.62 1x31A1 ILE 825 HG13 0.24 -0.01 0.06 -0.04 1.21 1.46 1x31A1 ILE 825 HG23 0.14 0.05 -0.08 -0.04 0.93 0.99 1x31A1 ILE 825 HD13 0.16 -0.05 -0.37 -0.04 0.88 0.59 1x31A1 ILE 826 H 0.13 0.19 0.06 -0.55 8.25 8.08 1x31A1 ILE 826 HA 0.15 0.17 0.79 -0.75 4.18 4.54 1x31A1 ILE 826 HB -0.09 -0.04 0.12 -0.04 1.89 1.84 1x31A1 ILE 826 HG12 -0.04 0.06 -0.31 -0.04 1.49 1.17 1x31A1 ILE 826 HG13 -0.43 0.02 -0.07 -0.04 1.21 0.69 1x31A1 ILE 826 HG23 -0.03 0.01 -0.14 -0.04 0.93 0.73 1x31A1 ILE 826 HD13 0.24 0.02 -0.08 -0.04 0.88 1.02 1x31A1 VAL 827 H 0.09 0.19 -0.01 -0.55 8.24 7.96 1x31A1 VAL 827 HA 0.08 -0.05 0.38 -0.75 4.13 3.79 1x31A1 VAL 827 HB 0.01 -0.04 0.08 -0.04 2.12 2.12 1x31A1 VAL 827 HG13 0.00 0.07 -0.18 -0.04 0.97 0.82 1x31A1 VAL 827 HG23 0.04 -0.01 -0.12 -0.04 0.95 0.82 1x31A1 GLY 828 H 0.10 0.09 0.22 -0.55 8.43 8.29 1x31A1 GLY 828 HA2 0.10 0.08 0.40 -0.51 4.01 4.07 1x31A1 GLY 828 HA3 0.08 0.13 0.75 -0.51 4.01 4.47 1x31A1 GLN 829 H 0.13 0.28 -0.19 -0.55 8.47 8.15 1x31A1 GLN 829 HA 0.23 0.23 0.87 -0.75 4.36 4.93 1x31A1 GLN 829 HB2 0.12 -0.04 -0.07 -0.04 2.15 2.12 1x31A1 GLN 829 HB3 0.13 -0.05 0.10 -0.04 2.02 2.16 1x31A1 GLN 829 HG2 0.54 0.03 -0.15 -0.04 2.40 2.78 1x31A1 GLN 829 HG3 0.27 0.05 0.07 -0.04 2.39 2.74 1x31A1 GLN 829 HE21 0.15 -0.07 -0.00 -0.04 6.97 7.00 1x31A1 GLN 829 HE22 0.48 0.19 0.03 -0.04 7.69 8.34 1x31A1 ASP 830 H 0.18 0.43 0.25 -0.55 8.40 8.71 1x31A1 ASP 830 HA -0.00 0.17 0.55 -0.75 4.63 4.59 1x31A1 ASP 830 HB2 0.15 -0.12 0.01 -0.04 2.71 2.71 1x31A1 ASP 830 HB3 0.09 0.06 -0.08 -0.04 2.70 2.73 1x31A1 THR 831 H 0.13 -0.07 0.02 -0.55 8.28 7.81 1x31A1 THR 831 HA 0.12 0.18 0.77 -0.75 4.39 4.71 1x31A1 THR 831 HB 0.09 -0.00 0.07 -0.04 4.32 4.44 1x31A1 THR 831 HG23 0.09 0.02 -0.16 -0.04 1.22 1.13 1x31A1 ASP 832 H 0.14 -0.02 0.09 -0.55 8.40 8.06 1x31A1 ASP 832 HA 0.12 0.27 0.75 -0.75 4.63 5.03 1x31A1 ASP 832 HB2 0.10 0.06 0.12 -0.04 2.71 2.94 1x31A1 ASP 832 HB3 0.28 0.14 -0.25 -0.04 2.70 2.83 1x31A1 GLY 833 H 0.09 0.09 0.00 -0.55 8.43 8.07 1x31A1 GLY 833 HA2 0.06 0.08 0.29 -0.51 4.01 3.94 1x31A1 GLY 833 HA3 0.05 0.21 0.54 -0.51 4.01 4.30 1x31A1 THR 834 H 0.10 -0.14 -0.30 -0.55 8.28 7.40 1x31A1 THR 834 HA 0.07 0.26 0.81 -0.75 4.39 4.77 1x31A1 THR 834 HB 0.08 0.03 0.10 -0.04 4.32 4.48 1x31A1 THR 834 HG23 0.06 0.05 -0.21 -0.04 1.22 1.08 1x31A1 VAL 835 H 0.09 -0.11 0.03 -0.55 8.24 7.70 1x31A1 VAL 835 HA 0.08 0.27 0.94 -0.75 4.13 4.67 1x31A1 VAL 835 HB 0.09 -0.18 0.16 -0.04 2.12 2.15 1x31A1 VAL 835 HG13 0.06 0.05 -0.19 -0.04 0.97 0.85 1x31A1 VAL 835 HG23 0.11 0.06 -0.02 -0.04 0.95 1.07 1x31A1 THR 836 H 0.05 0.18 0.16 -0.55 8.28 8.13 1x31A1 THR 836 HA 0.12 0.25 0.72 -0.75 4.39 4.73 1x31A1 THR 836 HB -0.05 0.12 0.16 -0.04 4.32 4.51 1x31A1 THR 836 HG23 0.13 0.06 -0.09 -0.04 1.22 1.27 1x31A1 PRO 837 HA -0.05 0.07 0.33 -0.51 4.44 4.28 1x31A1 PRO 837 HB2 -0.12 0.07 -0.05 -0.04 2.28 2.13 1x31A1 PRO 837 HB3 -0.12 0.07 -0.01 -0.04 2.02 1.91 1x31A1 PRO 837 HG2 0.22 0.11 -0.04 -0.04 2.03 2.27 1x31A1 PRO 837 HG3 0.06 -0.01 -0.06 -0.04 2.03 1.98 1x31A1 PRO 837 HD2 0.04 0.15 0.17 -0.04 3.68 4.00 1x31A1 PRO 837 HD3 0.22 0.27 0.18 -0.04 3.65 4.28 1x31A1 GLN 838 H -0.23 0.18 -0.28 -0.55 8.47 7.58 1x31A1 GLN 838 HA -0.15 -0.03 0.28 -0.75 4.36 3.70 1x31A1 GLN 838 HB2 -0.19 0.03 0.03 -0.04 2.15 1.97 1x31A1 GLN 838 HB3 -0.16 0.06 -0.01 -0.04 2.02 1.86 1x31A1 GLN 838 HG2 -0.23 0.11 0.02 -0.04 2.40 2.25 1x31A1 GLN 838 HG3 -0.23 -0.04 -0.03 -0.04 2.39 2.04 1x31A1 GLN 838 HE21 -2.02 0.02 0.04 -0.04 6.97 4.97 1x31A1 GLN 838 HE22 -0.48 0.07 0.03 -0.04 7.69 7.26 1x31A1 ASP 839 H -0.07 0.06 -0.20 -0.55 8.40 7.65 1x31A1 ASP 839 HA -0.04 0.10 0.38 -0.75 4.63 4.32 1x31A1 ASP 839 HB2 0.04 -0.03 0.12 -0.04 2.71 2.79 1x31A1 ASP 839 HB3 0.08 0.36 0.16 -0.04 2.70 3.27 1x31A1 ALA 840 H -0.02 0.32 -0.41 -0.55 8.40 7.74 1x31A1 ALA 840 HA 0.03 0.07 0.49 -0.75 4.34 4.18 1x31A1 ALA 840 HB3 0.04 -0.01 -0.01 -0.04 1.41 1.39 1x31A1 GLY 841 H -0.04 0.40 -0.76 -0.55 8.43 7.48 1x31A1 GLY 841 HA2 0.00 -0.00 0.35 -0.51 4.01 3.85 1x31A1 GLY 841 HA3 0.07 0.11 0.49 -0.51 4.01 4.17 1x31A1 MET 842 H -0.11 0.44 -0.04 -0.55 8.47 8.21 1x31A1 MET 842 HA -0.62 0.18 0.86 -0.75 4.52 4.18 1x31A1 MET 842 HB2 -0.25 0.11 0.05 -0.04 2.15 2.02 1x31A1 MET 842 HB3 -0.79 -0.16 0.12 -0.04 2.03 1.17 1x31A1 MET 842 HG2 0.08 0.10 -0.11 -0.04 2.63 2.66 1x31A1 MET 842 HG3 0.03 0.21 -0.44 -0.04 2.56 2.33 1x31A1 MET 842 HE3 0.07 -0.01 -0.08 -0.04 2.10 2.04 1x31A1 GLU 843 H -0.08 0.24 -0.08 -0.55 8.60 8.14 1x31A1 GLU 843 HA -0.15 0.07 0.38 -0.75 4.29 3.84 1x31A1 GLU 843 HB2 -0.07 0.00 0.09 -0.04 2.09 2.08 1x31A1 GLU 843 HB3 0.03 0.03 0.01 -0.04 1.99 2.02 1x31A1 GLU 843 HG2 0.01 0.05 -0.02 -0.04 2.34 2.34 1x31A1 GLU 843 HG3 -0.07 -0.01 0.07 -0.04 2.34 2.29 1x31A1 TRP 844 H -0.10 0.07 -0.29 -0.55 7.97 7.10 1x31A1 TRP 844 HA 0.02 0.15 0.39 -0.75 4.62 4.42 1x31A1 TRP 844 HB2 0.02 0.04 -0.02 -0.04 3.23 3.22 1x31A1 TRP 844 HB3 0.01 0.01 0.04 -0.04 3.23 3.25 1x31A1 TRP 844 HD1 0.02 -0.02 0.01 -0.04 7.22 7.18 1x31A1 TRP 844 HE1 0.05 0.30 0.16 -0.04 10.20 10.67 1x31A1 TRP 844 HE3 0.04 0.01 -0.43 -0.04 7.59 7.16 1x31A1 TRP 844 HZ2 0.08 0.06 -0.02 -0.04 7.44 7.52 1x31A1 TRP 844 HZ3 0.12 0.03 -0.06 -0.04 7.13 7.17 1x31A1 TRP 844 HH2 0.18 -0.03 -0.05 -0.04 7.19 7.24 1x31A1 VAL 845 H -1.03 0.18 -0.43 -0.55 8.24 6.41 1x31A1 VAL 845 HA -0.06 0.10 0.44 -0.75 4.13 3.86 1x31A1 VAL 845 HB -1.56 -0.02 0.01 -0.04 2.12 0.51 1x31A1 VAL 845 HG13 -0.45 0.14 -0.13 -0.04 0.97 0.49 1x31A1 VAL 845 HG23 -0.22 -0.02 0.06 -0.04 0.95 0.72 1x31A1 VAL 846 H -0.12 0.24 -0.79 -0.55 8.24 7.02 1x31A1 VAL 846 HA -0.03 0.07 0.61 -0.75 4.13 4.02 1x31A1 VAL 846 HB 0.03 0.21 0.17 -0.04 2.12 2.49 1x31A1 VAL 846 HG13 0.41 0.00 -0.13 -0.04 0.97 1.21 1x31A1 VAL 846 HG23 -0.05 -0.01 -0.05 -0.04 0.95 0.80 1x31A1 SER 847 H 0.04 0.80 0.25 -0.55 8.46 9.00 1x31A1 SER 847 HA 0.10 -0.02 0.48 -0.75 4.49 4.29 1x31A1 SER 847 HB2 0.05 -0.15 0.25 -0.04 3.95 4.06 1x31A1 SER 847 HB3 0.20 0.33 0.26 -0.04 3.93 4.68 1x31A1 LYS 848 H 0.09 0.12 0.23 -0.55 8.42 8.31 1x31A1 LYS 848 HA 0.10 0.22 0.74 -0.75 4.32 4.63 1x31A1 LYS 848 HB2 0.06 -0.01 0.15 -0.04 1.87 2.03 1x31A1 LYS 848 HB3 0.08 0.09 0.07 -0.04 1.79 1.99 1x31A1 LYS 848 HG2 0.06 0.00 0.06 -0.04 1.46 1.54 1x31A1 LYS 848 HG3 0.05 -0.00 -0.30 -0.04 1.46 1.17 1x31A1 LYS 848 HD2 0.04 -0.00 0.00 -0.04 1.69 1.69 1x31A1 LYS 848 HD3 0.05 0.02 0.01 -0.04 1.68 1.72 1x31A1 LYS 848 HE2 0.04 0.00 -0.02 -0.04 2.99 2.98 1x31A1 LYS 848 HE3 0.04 -0.02 -0.05 -0.04 2.99 2.92 1x31A1 LEU 849 H 0.09 -0.04 -0.09 -0.55 8.37 7.78 1x31A1 LEU 849 HA 0.04 0.21 0.83 -0.75 4.35 4.68 1x31A1 LEU 849 HB2 0.05 -0.04 0.04 -0.04 1.64 1.66 1x31A1 LEU 849 HB3 0.04 0.01 0.04 -0.04 1.64 1.68 1x31A1 LEU 849 HG 0.05 -0.11 -0.03 -0.04 1.64 1.51 1x31A1 LEU 849 HD13 0.03 0.00 0.00 -0.04 0.93 0.92 1x31A1 LEU 849 HD23 0.03 0.04 -0.06 -0.04 0.89 0.86 1x31A1 LYS 850 H 0.11 0.12 -0.05 -0.55 8.42 8.04 1x31A1 LYS 850 HA 0.04 0.16 0.79 -0.75 4.32 4.55 1x31A1 LYS 850 HB2 0.05 0.09 0.04 -0.04 1.87 2.01 1x31A1 LYS 850 HB3 0.04 -0.01 -0.10 -0.04 1.79 1.68 1x31A1 LYS 850 HG2 0.06 -0.10 -0.08 -0.04 1.46 1.30 1x31A1 LYS 850 HG3 0.09 -0.19 -0.04 -0.04 1.46 1.27 1x31A1 LYS 850 HD2 0.28 -0.01 -0.38 -0.04 1.69 1.54 1x31A1 LYS 850 HD3 0.13 0.26 -0.25 -0.04 1.68 1.78 1x31A1 LYS 850 HE2 0.07 -0.21 -0.28 -0.04 2.99 2.53 1x31A1 LYS 850 HE3 0.08 -0.22 -0.34 -0.04 2.99 2.46 1x31A1 ASP 851 H 0.01 0.08 0.10 -0.55 8.40 8.05 1x31A1 ASP 851 HA -0.14 0.15 0.68 -0.75 4.63 4.57 1x31A1 ASP 851 HB2 -0.05 -0.00 0.03 -0.04 2.71 2.64 1x31A1 ASP 851 HB3 -0.04 -0.01 0.03 -0.04 2.70 2.64 1x31A1 PHE 852 H -0.55 0.13 0.23 -0.55 8.34 7.60 1x31A1 PHE 852 HA -0.08 0.11 0.71 -0.75 4.62 4.61 1x31A1 PHE 852 HB2 -0.06 0.12 -0.12 -0.04 3.15 3.04 1x31A1 PHE 852 HB3 -0.03 0.32 -0.12 -0.04 3.06 3.18 1x31A1 PHE 852 HD2 -0.03 0.20 -0.33 -0.04 7.28 7.08 1x31A1 PHE 852 HE2 -0.00 0.06 -0.02 -0.04 7.38 7.38 1x31A1 PHE 852 HZ 0.29 -0.04 0.01 -0.04 7.32 7.54 1x31A1 VAL 853 H 0.04 0.79 0.27 -0.55 8.24 8.79 1x31A1 VAL 853 HA -0.04 -0.09 0.46 -0.75 4.13 3.70 1x31A1 VAL 853 HB -0.11 0.14 0.18 -0.04 2.12 2.29 1x31A1 VAL 853 HG13 0.07 -0.02 -0.20 -0.04 0.97 0.78 1x31A1 VAL 853 HG23 -0.72 0.02 0.05 -0.04 0.95 0.26 1x31A1 GLY 854 H -0.06 0.08 0.20 -0.55 8.43 8.11 1x31A1 GLY 854 HA2 -0.07 0.07 0.31 -0.51 4.01 3.81 1x31A1 GLY 854 HA3 -0.04 0.26 0.70 -0.51 4.01 4.42 1x31A1 LYS 855 H -0.57 0.53 -0.26 -0.55 8.42 7.56 1x31A1 LYS 855 HA -1.14 0.07 0.34 -0.75 4.32 2.84 1x31A1 LYS 855 HB2 -2.10 0.10 0.14 -0.04 1.87 -0.03 1x31A1 LYS 855 HB3 -0.64 -0.07 0.15 -0.04 1.79 1.19 1x31A1 LYS 855 HG2 -0.26 -0.04 -0.09 -0.04 1.46 1.02 1x31A1 LYS 855 HG3 -0.33 0.03 0.05 -0.04 1.46 1.17 1x31A1 LYS 855 HD2 -0.76 0.12 0.12 -0.04 1.69 1.14 1x31A1 LYS 855 HD3 -0.35 -0.13 0.02 -0.04 1.68 1.18 1x31A1 LYS 855 HE2 -0.03 -0.10 -0.05 -0.04 2.99 2.77 1x31A1 LYS 855 HE3 0.08 0.12 0.03 -0.04 2.99 3.18 1x31A1 ARG 856 H -0.27 0.09 -0.12 -0.55 8.46 7.61 1x31A1 ARG 856 HA -0.11 0.08 0.33 -0.75 4.34 3.89 1x31A1 ARG 856 HB2 -0.08 0.01 0.09 -0.04 1.90 1.88 1x31A1 ARG 856 HB3 -0.08 -0.02 0.04 -0.04 1.80 1.70 1x31A1 ARG 856 HG2 -0.01 -0.00 -0.04 -0.04 1.67 1.57 1x31A1 ARG 856 HG3 -0.02 0.01 -0.27 -0.04 1.67 1.35 1x31A1 ARG 856 HD2 -0.03 0.01 0.09 -0.04 3.22 3.25 1x31A1 ARG 856 HD3 -0.02 0.00 0.01 -0.04 3.22 3.17 1x31A1 SER 857 H -0.21 0.31 -0.40 -0.55 8.46 7.62 1x31A1 SER 857 HA 0.00 -0.01 0.46 -0.75 4.49 4.19 1x31A1 SER 857 HB2 -0.09 0.16 -0.23 -0.04 3.95 3.74 1x31A1 SER 857 HB3 0.05 0.02 -0.02 -0.04 3.93 3.94 1x31A1 PHE 858 H -0.15 0.52 -0.24 -0.55 8.34 7.92 1x31A1 PHE 858 HA 0.03 0.01 0.38 -0.75 4.62 4.29 1x31A1 PHE 858 HB2 -0.01 0.20 0.11 -0.04 3.15 3.41 1x31A1 PHE 858 HB3 0.02 -0.03 0.08 -0.04 3.06 3.09 1x31A1 PHE 858 HD2 0.05 0.01 -0.02 -0.04 7.28 7.28 1x31A1 PHE 858 HE2 0.22 0.12 0.04 -0.04 7.38 7.72 1x31A1 PHE 858 HZ 0.15 -0.04 -0.03 -0.04 7.32 7.36 1x31A1 SER 859 H 0.09 0.27 -0.55 -0.55 8.46 7.71 1x31A1 SER 859 HA 0.08 0.20 0.74 -0.75 4.49 4.75 1x31A1 SER 859 HB2 0.04 -0.05 0.09 -0.04 3.95 3.98 1x31A1 SER 859 HB3 0.05 -0.02 -0.01 -0.04 3.93 3.91 1x31A1 ARG 860 H 0.08 0.41 -0.15 -0.55 8.46 8.25 1x31A1 ARG 860 HA 0.04 0.06 0.46 -0.75 4.34 4.14 1x31A1 ARG 860 HB2 0.06 0.09 0.11 -0.04 1.90 2.12 1x31A1 ARG 860 HB3 0.04 -0.15 0.13 -0.04 1.80 1.77 1x31A1 ARG 860 HG2 0.03 -0.02 0.06 -0.04 1.67 1.70 1x31A1 ARG 860 HG3 0.04 0.07 0.14 -0.04 1.67 1.87 1x31A1 ARG 860 HD2 0.03 -0.06 0.05 -0.04 3.22 3.21 1x31A1 ARG 860 HD3 0.03 -0.02 0.04 -0.04 3.22 3.23 1x31A1 GLU 861 H 0.03 0.11 0.16 -0.55 8.60 8.36 1x31A1 GLU 861 HA 0.03 0.16 0.35 -0.75 4.29 4.08 1x31A1 GLU 861 HB2 0.02 0.04 0.15 -0.04 2.09 2.26 1x31A1 GLU 861 HB3 0.03 -0.08 0.16 -0.04 1.99 2.05 1x31A1 GLU 861 HG2 0.03 0.01 -0.29 -0.04 2.34 2.05 1x31A1 GLU 861 HG3 0.02 0.04 -0.00 -0.04 2.34 2.36 1x31A1 ASP 862 H 0.04 0.08 -0.06 -0.55 8.40 7.92 1x31A1 ASP 862 HA 0.04 0.06 0.39 -0.75 4.63 4.36 1x31A1 ASP 862 HB2 0.04 -0.02 0.09 -0.04 2.71 2.78 1x31A1 ASP 862 HB3 0.05 0.01 0.03 -0.04 2.70 2.75 1x31A1 ASN 863 H 0.06 0.10 -0.52 -0.55 8.53 7.63 1x31A1 ASN 863 HA 0.07 0.01 0.47 -0.75 4.76 4.56 1x31A1 ASN 863 HB2 0.10 0.17 -0.09 -0.04 2.88 3.01 1x31A1 ASN 863 HB3 0.11 0.04 0.05 -0.04 2.79 2.95 1x31A1 ASN 863 HD21 0.19 0.01 -0.10 -0.04 7.03 7.09 1x31A1 ASN 863 HD22 0.17 -0.06 -0.01 -0.04 7.74 7.80 1x31A1 VAL 864 H 0.05 0.34 -0.33 -0.55 8.24 7.74 1x31A1 VAL 864 HA 0.03 0.20 0.91 -0.75 4.13 4.53 1x31A1 VAL 864 HB 0.03 -0.09 0.17 -0.04 2.12 2.19 1x31A1 VAL 864 HG13 0.04 0.01 -0.08 -0.04 0.97 0.90 1x31A1 VAL 864 HG23 0.03 0.02 -0.03 -0.04 0.95 0.93 1x31A1 ARG 865 H 0.04 0.22 -0.35 -0.55 8.46 7.82 1x31A1 ARG 865 HA 0.03 0.05 0.49 -0.75 4.34 4.16 1x31A1 ARG 865 HB2 0.04 0.06 0.02 -0.04 1.90 1.98 1x31A1 ARG 865 HB3 0.02 -0.21 0.12 -0.04 1.80 1.70 1x31A1 ARG 865 HG2 0.03 -0.02 0.01 -0.04 1.67 1.64 1x31A1 ARG 865 HG3 0.03 0.13 0.14 -0.04 1.67 1.93 1x31A1 ARG 865 HD2 0.02 -0.05 0.01 -0.04 3.22 3.17 1x31A1 ARG 865 HD3 0.03 -0.07 0.02 -0.04 3.22 3.16 1x31A1 GLU 866 H 0.02 0.08 0.19 -0.55 8.60 8.35 1x31A1 GLU 866 HA 0.04 0.24 0.75 -0.75 4.29 4.56 1x31A1 GLU 866 HB2 0.01 -0.04 0.07 -0.04 2.09 2.10 1x31A1 GLU 866 HB3 0.02 0.02 0.14 -0.04 1.99 2.13 1x31A1 GLU 866 HG2 0.03 0.07 -0.01 -0.04 2.34 2.39 1x31A1 GLU 866 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 1x31A1 ASP 867 H 0.01 -0.04 -0.06 -0.55 8.40 7.76 1x31A1 ASP 867 HA -0.05 0.41 0.95 -0.75 4.63 5.20 1x31A1 ASP 867 HB2 -0.01 -0.01 0.20 -0.04 2.71 2.85 1x31A1 ASP 867 HB3 -0.01 -0.03 0.03 -0.04 2.70 2.64 1x31A1 ARG 868 H 0.02 0.11 -0.39 -0.55 8.46 7.64 1x31A1 ARG 868 HA 0.03 -0.02 0.41 -0.75 4.34 4.01 1x31A1 ARG 868 HB2 0.15 0.02 -0.06 -0.04 1.90 1.97 1x31A1 ARG 868 HB3 0.10 -0.02 -0.02 -0.04 1.80 1.82 1x31A1 ARG 868 HG2 0.05 -0.02 0.02 -0.04 1.67 1.69 1x31A1 ARG 868 HG3 0.06 -0.02 -0.09 -0.04 1.67 1.58 1x31A1 ARG 868 HD2 0.05 0.08 0.05 -0.04 3.22 3.36 1x31A1 ARG 868 HD3 0.06 0.03 0.01 -0.04 3.22 3.28 1x31A1 LYS 869 H 0.05 0.05 0.10 -0.55 8.42 8.07 1x31A1 LYS 869 HA -0.06 0.23 0.11 -0.75 4.32 3.84 1x31A1 LYS 869 HB2 0.08 -0.06 0.02 -0.04 1.87 1.87 1x31A1 LYS 869 HB3 0.04 -0.06 -0.34 -0.04 1.79 1.39 1x31A1 LYS 869 HG2 0.03 0.02 -0.25 -0.04 1.46 1.22 1x31A1 LYS 869 HG3 0.07 -0.01 -0.02 -0.04 1.46 1.45 1x31A1 LYS 869 HD2 0.12 0.23 -0.10 -0.04 1.69 1.89 1x31A1 LYS 869 HD3 0.13 -0.01 -0.08 -0.04 1.68 1.68 1x31A1 LYS 869 HE2 0.22 -0.03 -0.06 -0.04 2.99 3.07 1x31A1 LYS 869 HE3 0.45 -0.03 -0.03 -0.04 2.99 3.35 1x31A1 HIS 870 H -0.04 0.63 0.38 -0.55 8.41 8.84 1x31A1 HIS 870 HA -0.00 0.24 0.90 -0.75 4.63 5.01 1x31A1 HIS 870 HB2 -0.00 -0.25 0.12 -0.04 3.26 3.09 1x31A1 HIS 870 HB3 0.00 0.11 0.07 -0.04 3.20 3.34 1x31A1 HIS 870 HD2 0.00 -0.00 -0.63 -0.04 6.97 6.30 1x31A1 HIS 870 HE1 0.01 0.03 -0.04 -0.04 7.75 7.70 1x31A1 LEU 871 H 0.06 0.71 0.33 -0.55 8.37 8.92 1x31A1 LEU 871 HA -0.04 0.21 0.79 -0.75 4.35 4.56 1x31A1 LEU 871 HB2 0.02 -0.07 0.08 -0.04 1.64 1.63 1x31A1 LEU 871 HB3 0.03 0.05 0.14 -0.04 1.64 1.82 1x31A1 LEU 871 HG -0.07 -0.04 -0.09 -0.04 1.64 1.40 1x31A1 LEU 871 HD13 0.07 -0.01 -0.08 -0.04 0.93 0.87 1x31A1 LEU 871 HD23 -0.05 0.05 -0.08 -0.04 0.89 0.77 1x31A1 VAL 872 H -0.03 0.76 0.46 -0.55 8.24 8.88 1x31A1 VAL 872 HA 0.02 0.12 0.85 -0.75 4.13 4.37 1x31A1 VAL 872 HB 0.02 0.20 0.14 -0.04 2.12 2.44 1x31A1 VAL 872 HG13 0.06 -0.05 -0.41 -0.04 0.97 0.53 1x31A1 VAL 872 HG23 -0.01 0.01 -0.11 -0.04 0.95 0.80 1x31A1 SER 873 H 0.02 0.34 -0.08 -0.55 8.46 8.20 1x31A1 SER 873 HA 0.05 0.20 1.07 -0.75 4.49 5.06 1x31A1 SER 873 HB2 0.14 -0.04 0.07 -0.04 3.95 4.09 1x31A1 SER 873 HB3 0.06 0.15 -0.08 -0.04 3.93 4.02 1x31A1 VAL 874 H 0.10 0.59 0.36 -0.55 8.24 8.73 1x31A1 VAL 874 HA 0.03 0.16 0.75 -0.75 4.13 4.32 1x31A1 VAL 874 HB -0.00 -0.01 -0.15 -0.04 2.12 1.92 1x31A1 VAL 874 HG13 0.01 -0.02 -0.40 -0.04 0.97 0.52 1x31A1 VAL 874 HG23 -0.02 -0.01 -0.49 -0.04 0.95 0.39 1x31A1 LEU 875 H 0.03 0.66 0.12 -0.55 8.37 8.64 1x31A1 LEU 875 HA 0.08 0.27 0.97 -0.75 4.35 4.92 1x31A1 LEU 875 HB2 0.03 -0.03 0.14 -0.04 1.64 1.73 1x31A1 LEU 875 HB3 0.05 0.09 0.01 -0.04 1.64 1.75 1x31A1 LEU 875 HG 0.05 -0.10 -0.31 -0.04 1.64 1.23 1x31A1 LEU 875 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.83 1x31A1 LEU 875 HD23 0.10 0.06 -0.02 -0.04 0.89 0.99 1x31A1 PRO 876 HA 0.02 0.02 0.63 -0.51 4.44 4.60 1x31A1 PRO 876 HB2 0.02 0.23 0.06 -0.04 2.28 2.55 1x31A1 PRO 876 HB3 0.01 -0.04 0.07 -0.04 2.02 2.02 1x31A1 PRO 876 HG2 0.01 0.15 0.00 -0.04 2.03 2.15 1x31A1 PRO 876 HG3 0.01 -0.07 -0.09 -0.04 2.03 1.84 1x31A1 PRO 876 HD2 0.05 0.33 0.10 -0.04 3.68 4.13 1x31A1 PRO 876 HD3 0.04 0.13 -0.11 -0.04 3.65 3.67 1x31A1 VAL 877 H 0.01 0.50 0.23 -0.55 8.24 8.44 1x31A1 VAL 877 HA 0.01 0.09 0.33 -0.75 4.13 3.81 1x31A1 VAL 877 HB 0.01 -0.02 0.05 -0.04 2.12 2.12 1x31A1 VAL 877 HG13 0.01 0.00 -0.07 -0.04 0.97 0.87 1x31A1 VAL 877 HG23 0.01 0.08 0.08 -0.04 0.95 1.08 1x31A1 ASP 878 H 0.01 0.08 -0.32 -0.55 8.40 7.62 1x31A1 ASP 878 HA 0.01 0.09 0.68 -0.75 4.63 4.66 1x31A1 ASP 878 HB2 0.01 0.03 0.07 -0.04 2.71 2.77 1x31A1 ASP 878 HB3 0.01 0.00 0.16 -0.04 2.70 2.83 1x31A1 SER 879 H 0.01 0.22 0.16 -0.55 8.46 8.31 1x31A1 SER 879 HA 0.03 0.22 0.35 -0.75 4.49 4.34 1x31A1 SER 879 HB2 0.03 0.06 0.20 -0.04 3.95 4.19 1x31A1 SER 879 HB3 0.02 0.08 0.15 -0.04 3.93 4.15 1x31A1 SER 880 H 0.01 -0.02 -0.46 -0.55 8.46 7.45 1x31A1 SER 880 HA 0.02 0.22 0.93 -0.75 4.49 4.91 1x31A1 SER 880 HB2 -0.01 -0.01 0.08 -0.04 3.95 3.97 1x31A1 SER 880 HB3 -0.00 0.03 -0.07 -0.04 3.93 3.85 1x31A1 LEU 881 H 0.01 0.37 -0.11 -0.55 8.37 8.09 1x31A1 LEU 881 HA 0.00 0.05 0.59 -0.75 4.35 4.24 1x31A1 LEU 881 HB2 0.00 -0.06 0.03 -0.04 1.64 1.58 1x31A1 LEU 881 HB3 0.01 0.13 0.16 -0.04 1.64 1.89 1x31A1 LEU 881 HG 0.00 -0.01 -0.44 -0.04 1.64 1.14 1x31A1 LEU 881 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.77 1x31A1 LEU 881 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.78 1x31A1 ARG 882 H -0.01 0.16 0.09 -0.55 8.46 8.16 1x31A1 ARG 882 HA -0.02 0.18 0.78 -0.75 4.34 4.53 1x31A1 ARG 882 HB2 -0.01 0.01 -0.12 -0.04 1.90 1.74 1x31A1 ARG 882 HB3 -0.02 -0.07 0.07 -0.04 1.80 1.75 1x31A1 ARG 882 HG2 -0.06 0.17 -0.30 -0.04 1.67 1.44 1x31A1 ARG 882 HG3 -0.07 0.05 -0.21 -0.04 1.67 1.40 1x31A1 ARG 882 HD2 -0.07 0.12 -0.21 -0.04 3.22 3.02 1x31A1 ARG 882 HD3 -0.01 -0.07 -0.31 -0.04 3.22 2.79 1x31A1 LEU 883 H -0.03 0.18 -0.02 -0.55 8.37 7.94 1x31A1 LEU 883 HA -0.01 0.02 0.33 -0.75 4.35 3.94 1x31A1 LEU 883 HB2 -0.04 0.00 -0.13 -0.04 1.64 1.43 1x31A1 LEU 883 HB3 -0.01 0.03 -0.09 -0.04 1.64 1.53 1x31A1 LEU 883 HG -0.01 0.05 -0.11 -0.04 1.64 1.52 1x31A1 LEU 883 HD13 -0.01 0.00 -0.21 -0.04 0.93 0.67 1x31A1 LEU 883 HD23 0.00 -0.00 -0.16 -0.04 0.89 0.69 1x31A1 ALA 884 H 0.00 0.10 0.10 -0.55 8.40 8.06 1x31A1 ALA 884 HA -0.01 0.11 0.61 -0.75 4.34 4.30 1x31A1 ALA 884 HB3 0.02 0.01 0.05 -0.04 1.41 1.46 1x31A1 GLU 885 H 0.00 0.12 0.10 -0.55 8.60 8.28 1x31A1 GLU 885 HA 0.02 0.02 0.18 -0.75 4.29 3.76 1x31A1 GLU 885 HB2 0.09 -0.04 0.10 -0.04 2.09 2.20 1x31A1 GLU 885 HB3 0.11 0.28 -0.07 -0.04 1.99 2.26 1x31A1 GLU 885 HG2 -0.10 -0.15 -0.03 -0.04 2.34 2.02 1x31A1 GLU 885 HG3 -0.04 -0.00 0.13 -0.04 2.34 2.39 1x31A1 GLY 886 H 0.22 0.63 0.30 -0.55 8.43 9.04 1x31A1 GLY 886 HA2 0.44 0.01 0.33 -0.51 4.01 4.28 1x31A1 GLY 886 HA3 0.14 0.13 0.80 -0.51 4.01 4.56 1x31A1 ALA 887 H 0.10 0.48 -0.00 -0.55 8.40 8.44 1x31A1 ALA 887 HA 0.06 0.00 0.39 -0.75 4.34 4.05 1x31A1 ALA 887 HB3 0.04 -0.01 0.06 -0.04 1.41 1.46 1x31A1 ALA 888 H 0.06 0.10 0.24 -0.55 8.40 8.25 1x31A1 ALA 888 HA 0.15 0.17 0.89 -0.75 4.34 4.79 1x31A1 ALA 888 HB3 0.04 0.00 0.12 -0.04 1.41 1.54 1x31A1 LEU 889 H 0.09 0.80 0.41 -0.55 8.37 9.13 1x31A1 LEU 889 HA 0.03 0.27 0.86 -0.75 4.35 4.76 1x31A1 LEU 889 HB2 0.04 -0.09 -0.09 -0.04 1.64 1.45 1x31A1 LEU 889 HB3 0.02 -0.02 -0.15 -0.04 1.64 1.46 1x31A1 LEU 889 HG 0.05 0.02 -0.36 -0.04 1.64 1.30 1x31A1 LEU 889 HD13 -0.01 -0.01 -0.38 -0.04 0.93 0.48 1x31A1 LEU 889 HD23 0.02 0.02 -0.37 -0.04 0.89 0.51 1x31A1 VAL 890 H 0.02 0.81 0.37 -0.55 8.24 8.89 1x31A1 VAL 890 HA 0.02 0.02 1.11 -0.75 4.13 4.52 1x31A1 VAL 890 HB 0.01 0.02 -0.00 -0.04 2.12 2.11 1x31A1 VAL 890 HG13 0.01 0.13 0.05 -0.04 0.97 1.12 1x31A1 VAL 890 HG23 0.02 0.01 -0.22 -0.04 0.95 0.72 1x31A1 ALA 891 H 0.01 0.19 0.14 -0.55 8.40 8.20 1x31A1 ALA 891 HA 0.01 0.07 0.48 -0.75 4.34 4.14 1x31A1 ALA 891 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1x31A1 ALA 892 H 0.01 0.25 0.29 -0.55 8.40 8.40 1x31A1 ALA 892 HA 0.01 0.10 0.40 -0.75 4.34 4.09 1x31A1 ALA 892 HB3 0.01 0.04 0.10 -0.04 1.41 1.51 1x31A1 ASP 893 H 0.01 -0.02 -0.27 -0.55 8.40 7.57 1x31A1 ASP 893 HA 0.00 0.23 0.74 -0.75 4.63 4.85 1x31A1 ASP 893 HB2 0.00 0.02 0.11 -0.04 2.71 2.80 1x31A1 ASP 893 HB3 0.00 -0.01 -0.00 -0.04 2.70 2.65 1x31A1 ALA 894 H 0.01 0.30 -0.48 -0.55 8.40 7.68 1x31A1 ALA 894 HA 0.01 -0.01 0.45 -0.75 4.34 4.03 1x31A1 ALA 894 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 1x31A1 VAL 895 H 0.00 0.10 0.21 -0.55 8.24 8.01 1x31A1 VAL 895 HA 0.00 0.21 0.90 -0.75 4.13 4.49 1x31A1 VAL 895 HB 0.00 -0.06 0.16 -0.04 2.12 2.18 1x31A1 VAL 895 HG13 0.00 0.04 -0.09 -0.04 0.97 0.88 1x31A1 VAL 895 HG23 0.00 0.00 -0.04 -0.04 0.95 0.88 1x31A1 ALA 896 H 0.00 0.10 0.13 -0.55 8.40 8.08 1x31A1 ALA 896 HA 0.00 0.24 0.56 -0.75 4.34 4.39 1x31A1 ALA 896 HB3 0.00 -0.03 -0.05 -0.04 1.41 1.29 1x31A1 SER 897 H 0.00 0.28 0.05 -0.55 8.46 8.24 1x31A1 SER 897 HA 0.00 0.09 0.74 -0.75 4.49 4.56 1x31A1 SER 897 HB2 0.00 0.13 0.18 -0.04 3.95 4.22 1x31A1 SER 897 HB3 0.00 -0.03 0.07 -0.04 3.93 3.94 1x31A1 GLU 898 H 0.00 0.20 0.08 -0.55 8.60 8.33 1x31A1 GLU 898 HA 0.00 0.04 0.32 -0.75 4.29 3.90 1x31A1 GLU 898 HB2 0.00 -0.04 -0.17 -0.04 2.09 1.84 1x31A1 GLU 898 HB3 0.00 0.18 0.15 -0.04 1.99 2.28 1x31A1 GLU 898 HG2 -0.00 0.02 0.17 -0.04 2.34 2.49 1x31A1 GLU 898 HG3 0.00 -0.02 0.10 -0.04 2.34 2.38 1x31A1 GLY 899 H 0.00 -0.04 -0.40 -0.55 8.43 7.44 1x31A1 GLY 899 HA2 0.00 -0.01 0.23 -0.51 4.01 3.72 1x31A1 GLY 899 HA3 -0.00 0.23 0.76 -0.51 4.01 4.49 1x31A1 VAL 900 H 0.00 0.40 -0.28 -0.55 8.24 7.82 1x31A1 VAL 900 HA 0.00 0.21 0.98 -0.75 4.13 4.57 1x31A1 VAL 900 HB 0.00 0.08 0.09 -0.04 2.12 2.25 1x31A1 VAL 900 HG13 0.00 -0.01 -0.17 -0.04 0.97 0.75 1x31A1 VAL 900 HG23 -0.00 0.01 -0.17 -0.04 0.95 0.76 1x31A1 THR 901 H 0.00 0.26 0.11 -0.55 8.28 8.10 1x31A1 THR 901 HA 0.00 0.32 1.01 -0.75 4.39 4.97 1x31A1 THR 901 HB 0.01 0.15 -0.15 -0.04 4.32 4.28 1x31A1 THR 901 HG23 0.00 -0.05 -0.29 -0.04 1.22 0.84 1x31A1 PRO 902 HA 0.01 0.01 0.45 -0.51 4.44 4.40 1x31A1 PRO 902 HB2 0.01 -0.05 0.05 -0.04 2.28 2.25 1x31A1 PRO 902 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 1x31A1 PRO 902 HG2 0.01 0.02 0.08 -0.04 2.03 2.09 1x31A1 PRO 902 HG3 0.01 0.04 0.05 -0.04 2.03 2.08 1x31A1 PRO 902 HD2 0.01 0.10 0.24 -0.04 3.68 3.98 1x31A1 PRO 902 HD3 0.01 0.21 0.21 -0.04 3.65 4.03 1x31A1 MET 903 H 0.02 0.15 0.25 -0.55 8.47 8.34 1x31A1 MET 903 HA 0.03 0.17 1.02 -0.75 4.52 4.98 1x31A1 MET 903 HB2 0.03 -0.04 0.13 -0.04 2.15 2.23 1x31A1 MET 903 HB3 0.05 0.02 0.17 -0.04 2.03 2.22 1x31A1 MET 903 HG2 0.02 0.04 -0.07 -0.04 2.63 2.58 1x31A1 MET 903 HG3 0.02 0.10 -0.07 -0.04 2.56 2.57 1x31A1 MET 903 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 1x31A1 GLU 904 H 0.03 0.67 0.40 -0.55 8.60 9.15 1x31A1 GLU 904 HA 0.02 0.17 0.87 -0.75 4.29 4.60 1x31A1 GLU 904 HB2 0.02 0.06 -0.09 -0.04 2.09 2.03 1x31A1 GLU 904 HB3 0.00 -0.09 0.06 -0.04 1.99 1.92 1x31A1 GLU 904 HG2 0.01 -0.10 -0.07 -0.04 2.34 2.14 1x31A1 GLU 904 HG3 0.01 -0.01 -0.10 -0.04 2.34 2.20 1x31A1 GLY 905 H 0.08 0.29 0.24 -0.55 8.43 8.48 1x31A1 GLY 905 HA2 0.20 0.03 0.36 -0.51 4.01 4.09 1x31A1 GLY 905 HA3 0.07 0.36 0.79 -0.51 4.01 4.72 1x31A1 TRP 906 H 0.02 0.31 0.29 -0.55 7.97 8.03 1x31A1 TRP 906 HA -0.02 0.22 0.96 -0.75 4.62 5.03 1x31A1 TRP 906 HB2 -0.02 0.14 -0.10 -0.04 3.23 3.21 1x31A1 TRP 906 HB3 -0.01 -0.02 -0.16 -0.04 3.23 3.00 1x31A1 TRP 906 HD1 -0.01 -0.06 -0.00 -0.04 7.22 7.11 1x31A1 TRP 906 HE1 0.01 -0.03 -0.06 -0.04 10.20 10.08 1x31A1 TRP 906 HE3 -0.02 0.06 -0.18 -0.04 7.59 7.40 1x31A1 TRP 906 HZ2 0.01 -0.06 -0.15 -0.04 7.44 7.20 1x31A1 TRP 906 HZ3 0.00 0.04 -0.00 -0.04 7.13 7.13 1x31A1 TRP 906 HH2 0.02 0.13 -0.05 -0.04 7.19 7.26 1x31A1 VAL 907 H 0.16 0.63 0.11 -0.55 8.24 8.59 1x31A1 VAL 907 HA -0.25 0.12 0.67 -0.75 4.13 3.92 1x31A1 VAL 907 HB 0.01 -0.13 0.08 -0.04 2.12 2.04 1x31A1 VAL 907 HG13 -0.13 -0.02 -0.30 -0.04 0.97 0.48 1x31A1 VAL 907 HG23 -0.02 0.03 -0.19 -0.04 0.95 0.73 1x31A1 THR 908 H -0.61 0.50 0.41 -0.55 8.28 8.04 1x31A1 THR 908 HA -0.61 0.11 0.56 -0.75 4.39 3.70 1x31A1 THR 908 HB -0.66 0.03 -0.11 -0.04 4.32 3.54 1x31A1 THR 908 HG23 -1.17 0.00 -0.01 -0.04 1.22 -0.01 1x31A1 HIS 909 H -0.46 0.44 0.22 -0.55 8.41 8.06 1x31A1 HIS 909 HA -0.17 0.14 0.59 -0.75 4.63 4.44 1x31A1 HIS 909 HB2 -0.06 -0.02 -0.10 -0.04 3.26 3.04 1x31A1 HIS 909 HB3 -0.11 0.02 0.08 -0.04 3.20 3.15 1x31A1 HIS 909 HD2 0.08 0.03 -0.03 -0.04 6.97 7.01 1x31A1 HIS 909 HE1 0.00 -0.11 -0.41 -0.04 7.75 7.19 1x31A1 ALA 910 H -0.60 0.25 0.12 -0.55 8.40 7.64 1x31A1 ALA 910 HA -0.40 0.24 0.93 -0.75 4.34 4.36 1x31A1 ALA 910 HB3 -0.17 0.00 -0.09 -0.04 1.41 1.11 1x31A1 TYR 911 H -0.45 0.52 0.28 -0.55 8.29 8.10 1x31A1 TYR 911 HA -0.07 0.17 0.84 -0.75 4.56 4.75 1x31A1 TYR 911 HB2 -0.16 0.03 -0.11 -0.04 3.06 2.77 1x31A1 TYR 911 HB3 -0.02 -0.07 0.11 -0.04 2.98 2.95 1x31A1 TYR 911 HD2 -0.29 0.01 -0.11 -0.04 7.15 6.71 1x31A1 TYR 911 HE2 0.07 -0.00 -0.11 -0.04 6.85 6.77 1x31A1 ASN 912 H 0.18 0.19 0.11 -0.55 8.53 8.47 1x31A1 ASN 912 HA 0.14 0.17 0.76 -0.75 4.76 5.08 1x31A1 ASN 912 HB2 0.08 -0.00 -0.03 -0.04 2.88 2.89 1x31A1 ASN 912 HB3 0.18 -0.05 0.12 -0.04 2.79 3.01 1x31A1 ASN 912 HD21 -0.05 0.04 -0.11 -0.04 7.03 6.87 1x31A1 ASN 912 HD22 0.01 -0.07 -0.07 -0.04 7.74 7.57 1x31A1 SER 913 H 0.23 0.63 0.11 -0.55 8.46 8.88 1x31A1 SER 913 HA 0.06 0.22 0.94 -0.75 4.49 4.95 1x31A1 SER 913 HB2 0.34 0.03 -0.03 -0.04 3.95 4.25 1x31A1 SER 913 HB3 0.11 0.27 0.17 -0.04 3.93 4.44 1x31A1 PRO 914 HA -0.10 0.12 0.46 -0.51 4.44 4.41 1x31A1 PRO 914 HB2 -0.38 0.04 0.00 -0.04 2.28 1.90 1x31A1 PRO 914 HB3 -0.71 0.06 0.07 -0.04 2.02 1.39 1x31A1 PRO 914 HG2 -0.62 0.15 0.11 -0.04 2.03 1.63 1x31A1 PRO 914 HG3 -1.49 0.01 0.03 -0.04 2.03 0.54 1x31A1 PRO 914 HD2 -0.24 0.04 0.21 -0.04 3.68 3.64 1x31A1 PRO 914 HD3 -0.12 0.46 0.37 -0.04 3.65 4.32 1x31A1 ALA 915 H -0.27 0.10 -0.09 -0.55 8.40 7.59 1x31A1 ALA 915 HA -0.25 0.14 0.40 -0.75 4.34 3.88 1x31A1 ALA 915 HB3 -0.81 0.00 0.03 -0.04 1.41 0.59 1x31A1 LEU 916 H -0.16 -0.02 -0.27 -0.55 8.37 7.37 1x31A1 LEU 916 HA -0.04 0.15 0.54 -0.75 4.35 4.26 1x31A1 LEU 916 HB2 -0.06 0.03 -0.01 -0.04 1.64 1.55 1x31A1 LEU 916 HB3 -0.06 0.05 0.01 -0.04 1.64 1.60 1x31A1 LEU 916 HG -0.29 -0.12 -0.07 -0.04 1.64 1.12 1x31A1 LEU 916 HD13 -0.59 0.01 -0.08 -0.04 0.93 0.23 1x31A1 LEU 916 HD23 -0.06 0.01 -0.21 -0.04 0.89 0.59 1x31A1 GLY 917 H -0.03 0.09 -0.62 -0.55 8.43 7.33 1x31A1 GLY 917 HA2 0.06 -0.01 0.29 -0.51 4.01 3.84 1x31A1 GLY 917 HA3 0.02 0.02 0.34 -0.51 4.01 3.88 1x31A1 ARG 918 H 0.07 0.23 -0.16 -0.55 8.46 8.04 1x31A1 ARG 918 HA 0.07 0.13 0.51 -0.75 4.34 4.29 1x31A1 ARG 918 HB2 0.06 -0.01 0.22 -0.04 1.90 2.12 1x31A1 ARG 918 HB3 0.04 0.12 -0.20 -0.04 1.80 1.72 1x31A1 ARG 918 HG2 0.04 -0.12 -0.29 -0.04 1.67 1.26 1x31A1 ARG 918 HG3 0.09 0.15 -0.35 -0.04 1.67 1.53 1x31A1 ARG 918 HD2 0.02 0.06 -0.08 -0.04 3.22 3.18 1x31A1 ARG 918 HD3 0.02 -0.07 -0.09 -0.04 3.22 3.05 1x31A1 THR 919 H 0.08 0.50 0.24 -0.55 8.28 8.56 1x31A1 THR 919 HA 0.17 -0.06 0.91 -0.75 4.39 4.65 1x31A1 THR 919 HB 0.03 0.05 0.03 -0.04 4.32 4.38 1x31A1 THR 919 HG23 0.05 -0.02 -0.16 -0.04 1.22 1.04 1x31A1 PHE 920 H 0.05 0.36 0.33 -0.55 8.34 8.54 1x31A1 PHE 920 HA 0.02 0.27 0.81 -0.75 4.62 4.97 1x31A1 PHE 920 HB2 0.02 0.06 0.18 -0.04 3.15 3.37 1x31A1 PHE 920 HB3 0.03 0.03 -0.27 -0.04 3.06 2.81 1x31A1 PHE 920 HD2 0.05 0.02 -0.10 -0.04 7.28 7.21 1x31A1 PHE 920 HE2 0.05 0.05 -0.25 -0.04 7.38 7.19 1x31A1 PHE 920 HZ -0.03 0.05 -0.25 -0.04 7.32 7.06 1x31A1 GLY 921 H 0.21 0.41 0.35 -0.55 8.43 8.86 1x31A1 GLY 921 HA2 -0.37 -0.06 0.48 -0.51 4.01 3.55 1x31A1 GLY 921 HA3 -0.16 0.13 0.52 -0.51 4.01 3.98 1x31A1 LEU 922 H -0.07 0.17 0.24 -0.55 8.37 8.16 1x31A1 LEU 922 HA 0.01 0.27 1.01 -0.75 4.35 4.89 1x31A1 LEU 922 HB2 -0.17 -0.15 0.11 -0.04 1.64 1.39 1x31A1 LEU 922 HB3 -0.04 0.09 0.05 -0.04 1.64 1.70 1x31A1 LEU 922 HG 0.33 -0.12 -0.04 -0.04 1.64 1.77 1x31A1 LEU 922 HD13 0.27 -0.01 -0.05 -0.04 0.93 1.10 1x31A1 LEU 922 HD23 0.16 0.06 -0.07 -0.04 0.89 1.01 1x31A1 ALA 923 H -0.11 1.03 0.42 -0.55 8.40 9.19 1x31A1 ALA 923 HA -0.44 0.01 0.92 -0.75 4.34 4.07 1x31A1 ALA 923 HB3 -0.14 0.00 -0.29 -0.04 1.41 0.94 1x31A1 LEU 924 H -0.46 0.48 0.26 -0.55 8.37 8.09 1x31A1 LEU 924 HA -0.10 0.44 0.90 -0.75 4.35 4.84 1x31A1 LEU 924 HB2 -0.35 -0.07 0.19 -0.04 1.64 1.37 1x31A1 LEU 924 HB3 -0.03 -0.01 -0.11 -0.04 1.64 1.45 1x31A1 LEU 924 HG -0.39 -0.06 -0.20 -0.04 1.64 0.94 1x31A1 LEU 924 HD13 -0.08 0.06 -0.05 -0.04 0.93 0.81 1x31A1 LEU 924 HD23 -0.03 0.04 -0.31 -0.04 0.89 0.54 1x31A1 ILE 925 H -0.03 0.56 0.32 -0.55 8.25 8.55 1x31A1 ILE 925 HA -0.01 0.45 1.06 -0.75 4.18 4.92 1x31A1 ILE 925 HB -0.03 -0.20 0.11 -0.04 1.89 1.73 1x31A1 ILE 925 HG12 -0.04 0.05 -0.26 -0.04 1.49 1.20 1x31A1 ILE 925 HG13 -0.02 0.04 -0.17 -0.04 1.21 1.02 1x31A1 ILE 925 HG23 -0.02 0.00 -0.08 -0.04 0.93 0.79 1x31A1 ILE 925 HD13 -0.03 0.04 -0.50 -0.04 0.88 0.35 1x31A1 LYS 926 H -0.02 0.58 0.30 -0.55 8.42 8.72 1x31A1 LYS 926 HA -0.07 0.07 -0.01 -0.75 4.32 3.56 1x31A1 LYS 926 HB2 -0.03 -0.10 0.10 -0.04 1.87 1.80 1x31A1 LYS 926 HB3 -0.04 0.02 0.10 -0.04 1.79 1.83 1x31A1 LYS 926 HG2 0.01 0.02 0.08 -0.04 1.46 1.52 1x31A1 LYS 926 HG3 0.01 0.12 0.17 -0.04 1.46 1.72 1x31A1 LYS 926 HD2 0.00 -0.06 0.08 -0.04 1.69 1.67 1x31A1 LYS 926 HD3 -0.00 -0.02 0.08 -0.04 1.68 1.69 1x31A1 LYS 926 HE2 0.02 -0.04 0.05 -0.04 2.99 2.97 1x31A1 LYS 926 HE3 0.02 0.27 0.16 -0.04 2.99 3.40 1x31A1 ASN 927 H -0.14 -0.14 -0.59 -0.55 8.53 7.11 1x31A1 ASN 927 HA -0.59 0.22 0.46 -0.75 4.76 4.09 1x31A1 ASN 927 HB2 -0.11 0.20 -0.24 -0.04 2.88 2.69 1x31A1 ASN 927 HB3 -0.07 -0.08 -0.13 -0.04 2.79 2.48 1x31A1 ASN 927 HD21 0.04 -0.06 0.09 -0.04 7.03 7.05 1x31A1 ASN 927 HD22 -0.09 0.19 0.19 -0.04 7.74 7.99 1x31A1 GLY 928 H -0.15 0.37 0.04 -0.55 8.43 8.13 1x31A1 GLY 928 HA2 -0.00 0.03 0.25 -0.51 4.01 3.78 1x31A1 GLY 928 HA3 0.03 0.12 0.28 -0.51 4.01 3.93 1x31A1 ARG 929 H 0.42 0.13 -0.20 -0.55 8.46 8.26 1x31A1 ARG 929 HA 0.08 0.07 0.42 -0.75 4.34 4.15 1x31A1 ARG 929 HB2 0.21 0.03 0.03 -0.04 1.90 2.13 1x31A1 ARG 929 HB3 0.06 0.02 0.05 -0.04 1.80 1.89 1x31A1 ARG 929 HG2 0.04 0.01 0.05 -0.04 1.67 1.73 1x31A1 ARG 929 HG3 0.05 -0.03 0.02 -0.04 1.67 1.67 1x31A1 ARG 929 HD2 -0.03 -0.01 0.04 -0.04 3.22 3.18 1x31A1 ARG 929 HD3 -0.05 0.02 0.06 -0.04 3.22 3.21 1x31A1 ASN 930 H 0.09 0.53 -0.26 -0.55 8.53 8.35 1x31A1 ASN 930 HA 0.04 0.17 0.88 -0.75 4.76 5.09 1x31A1 ASN 930 HB2 0.04 0.09 0.10 -0.04 2.88 3.06 1x31A1 ASN 930 HB3 0.03 -0.03 0.19 -0.04 2.79 2.95 1x31A1 ASN 930 HD21 0.05 -0.02 -0.08 -0.04 7.03 6.94 1x31A1 ASN 930 HD22 0.04 0.05 -0.03 -0.04 7.74 7.75 1x31A1 ARG 931 H 0.03 0.42 -0.31 -0.55 8.46 8.04 1x31A1 ARG 931 HA 0.01 0.19 0.77 -0.75 4.34 4.55 1x31A1 ARG 931 HB2 -0.00 -0.02 -0.13 -0.04 1.90 1.71 1x31A1 ARG 931 HB3 -0.00 -0.10 0.07 -0.04 1.80 1.73 1x31A1 ARG 931 HG2 -0.00 0.05 -0.16 -0.04 1.67 1.52 1x31A1 ARG 931 HG3 -0.01 0.16 -0.55 -0.04 1.67 1.22 1x31A1 ARG 931 HD2 -0.03 0.04 -0.22 -0.04 3.22 2.97 1x31A1 ARG 931 HD3 -0.04 -0.20 -0.45 -0.04 3.22 2.50 1x31A1 ILE 932 H 0.02 0.12 -0.09 -0.55 8.25 7.75 1x31A1 ILE 932 HA 0.01 0.08 0.30 -0.75 4.18 3.82 1x31A1 ILE 932 HB 0.01 -0.02 0.06 -0.04 1.89 1.90 1x31A1 ILE 932 HG12 0.02 0.06 0.04 -0.04 1.49 1.57 1x31A1 ILE 932 HG13 0.01 -0.03 0.00 -0.04 1.21 1.15 1x31A1 ILE 932 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.77 1x31A1 ILE 932 HD13 0.02 -0.06 -0.27 -0.04 0.88 0.53 1x31A1 GLY 933 H 0.01 0.64 0.31 -0.55 8.43 8.83 1x31A1 GLY 933 HA2 0.00 -0.02 0.37 -0.51 4.01 3.85 1x31A1 GLY 933 HA3 0.00 0.13 0.79 -0.51 4.01 4.42 1x31A1 GLU 934 H 0.01 0.53 -0.12 -0.55 8.60 8.47 1x31A1 GLU 934 HA 0.00 0.02 0.44 -0.75 4.29 4.00 1x31A1 GLU 934 HB2 0.00 0.09 0.09 -0.04 2.09 2.24 1x31A1 GLU 934 HB3 0.00 -0.04 0.04 -0.04 1.99 1.95 1x31A1 GLU 934 HG2 0.00 0.04 -0.08 -0.04 2.34 2.26 1x31A1 GLU 934 HG3 0.00 -0.02 0.08 -0.04 2.34 2.36 1x31A1 VAL 935 H 0.00 0.12 0.22 -0.55 8.24 8.03 1x31A1 VAL 935 HA 0.01 0.30 1.10 -0.75 4.13 4.78 1x31A1 VAL 935 HB 0.01 -0.07 0.16 -0.04 2.12 2.18 1x31A1 VAL 935 HG13 0.01 0.01 -0.11 -0.04 0.97 0.84 1x31A1 VAL 935 HG23 0.01 0.02 -0.04 -0.04 0.95 0.89 1x31A1 LEU 936 H 0.01 0.77 0.38 -0.55 8.37 8.98 1x31A1 LEU 936 HA 0.01 0.06 0.92 -0.75 4.35 4.58 1x31A1 LEU 936 HB2 0.01 0.01 -0.06 -0.04 1.64 1.56 1x31A1 LEU 936 HB3 0.01 0.04 -0.01 -0.04 1.64 1.64 1x31A1 LEU 936 HG 0.00 -0.01 -0.33 -0.04 1.64 1.27 1x31A1 LEU 936 HD13 0.00 -0.01 -0.23 -0.04 0.93 0.66 1x31A1 LEU 936 HD23 0.01 -0.02 -0.23 -0.04 0.89 0.61 1x31A1 LYS 937 H 0.01 0.76 0.29 -0.55 8.42 8.93 1x31A1 LYS 937 HA 0.01 0.48 1.03 -0.75 4.32 5.08 1x31A1 LYS 937 HB2 0.01 0.06 -0.07 -0.04 1.87 1.83 1x31A1 LYS 937 HB3 0.01 -0.09 -0.14 -0.04 1.79 1.53 1x31A1 LYS 937 HG2 0.01 0.03 -0.36 -0.04 1.46 1.10 1x31A1 LYS 937 HG3 0.01 -0.10 -0.38 -0.04 1.46 0.94 1x31A1 LYS 937 HD2 0.01 0.08 -0.01 -0.04 1.69 1.73 1x31A1 LYS 937 HD3 0.01 -0.04 -0.08 -0.04 1.68 1.52 1x31A1 LYS 937 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 1x31A1 LYS 937 HE3 0.01 0.02 -0.07 -0.04 2.99 2.90 1x31A1 THR 938 H 0.01 0.47 0.27 -0.55 8.28 8.48 1x31A1 THR 938 HA 0.02 0.29 0.92 -0.75 4.39 4.87 1x31A1 THR 938 HB 0.01 -0.09 -0.05 -0.04 4.32 4.15 1x31A1 THR 938 HG23 0.02 0.14 -0.07 -0.04 1.22 1.27 1x31A1 PRO 939 HA 0.01 0.14 0.36 -0.51 4.44 4.44 1x31A1 PRO 939 HB2 0.01 -0.03 -0.03 -0.04 2.28 2.18 1x31A1 PRO 939 HB3 0.01 0.03 -0.02 -0.04 2.02 2.01 1x31A1 PRO 939 HG2 0.02 -0.01 0.19 -0.04 2.03 2.18 1x31A1 PRO 939 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1x31A1 PRO 939 HD2 0.02 0.27 0.29 -0.04 3.68 4.22 1x31A1 PRO 939 HD3 0.02 0.13 0.11 -0.04 3.65 3.87 1x31A1 VAL 940 H 0.01 1.04 0.44 -0.55 8.24 9.17 1x31A1 VAL 940 HA 0.01 0.10 0.86 -0.75 4.13 4.34 1x31A1 VAL 940 HB 0.01 0.02 0.11 -0.04 2.12 2.22 1x31A1 VAL 940 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.83 1x31A1 VAL 940 HG23 0.01 0.03 -0.29 -0.04 0.95 0.66 1x31A1 ASP 941 H 0.01 0.18 0.12 -0.55 8.40 8.16 1x31A1 ASP 941 HA 0.01 0.04 0.33 -0.75 4.63 4.25 1x31A1 ASP 941 HB2 0.00 0.15 -0.12 -0.04 2.71 2.71 1x31A1 ASP 941 HB3 0.00 0.02 0.21 -0.04 2.70 2.89 1x31A1 GLY 942 H 0.01 0.03 -0.35 -0.55 8.43 7.58 1x31A1 GLY 942 HA2 0.01 -0.01 0.23 -0.51 4.01 3.72 1x31A1 GLY 942 HA3 0.00 0.14 0.52 -0.51 4.01 4.16 1x31A1 GLN 943 H 0.01 0.51 -0.29 -0.55 8.47 8.15 1x31A1 GLN 943 HA 0.01 0.16 0.83 -0.75 4.36 4.60 1x31A1 GLN 943 HB2 0.00 0.06 -0.07 -0.04 2.15 2.11 1x31A1 GLN 943 HB3 0.00 0.00 -0.02 -0.04 2.02 1.96 1x31A1 GLN 943 HG2 0.00 0.03 -0.05 -0.04 2.40 2.34 1x31A1 GLN 943 HG3 0.00 0.01 -0.49 -0.04 2.39 1.87 1x31A1 GLN 943 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.86 1x31A1 GLN 943 HE22 0.00 0.07 -0.05 -0.04 7.69 7.67 1x31A1 LEU 944 H 0.01 0.18 0.08 -0.55 8.37 8.09 1x31A1 LEU 944 HA 0.01 0.13 0.42 -0.75 4.35 4.16 1x31A1 LEU 944 HB2 0.01 0.01 0.12 -0.04 1.64 1.74 1x31A1 LEU 944 HB3 0.01 0.01 -0.11 -0.04 1.64 1.52 1x31A1 LEU 944 HG 0.01 -0.05 -0.08 -0.04 1.64 1.48 1x31A1 LEU 944 HD13 0.01 0.02 -0.07 -0.04 0.93 0.84 1x31A1 LEU 944 HD23 0.01 -0.00 -0.29 -0.04 0.89 0.57 1x31A1 VAL 945 H 0.01 0.71 0.37 -0.55 8.24 8.78 1x31A1 VAL 945 HA 0.01 0.11 0.74 -0.75 4.13 4.23 1x31A1 VAL 945 HB 0.01 0.02 0.08 -0.04 2.12 2.18 1x31A1 VAL 945 HG13 0.01 0.03 0.01 -0.04 0.97 0.98 1x31A1 VAL 945 HG23 0.01 0.03 -0.02 -0.04 0.95 0.93 1x31A1 ASP 946 H 0.01 0.08 0.20 -0.55 8.40 8.14 1x31A1 ASP 946 HA 0.01 0.38 0.83 -0.75 4.63 5.09 1x31A1 ASP 946 HB2 0.01 -0.08 0.17 -0.04 2.71 2.76 1x31A1 ASP 946 HB3 0.01 0.03 -0.00 -0.04 2.70 2.70 1x31A1 VAL 947 H 0.01 0.77 0.36 -0.55 8.24 8.83 1x31A1 VAL 947 HA 0.01 0.03 0.77 -0.75 4.13 4.20 1x31A1 VAL 947 HB 0.01 -0.01 -0.29 -0.04 2.12 1.79 1x31A1 VAL 947 HG13 0.01 -0.00 -0.36 -0.04 0.97 0.57 1x31A1 VAL 947 HG23 0.01 0.03 -0.25 -0.04 0.95 0.69 1x31A1 GLN 948 H 0.02 0.74 0.11 -0.55 8.47 8.79 1x31A1 GLN 948 HA 0.01 0.30 1.11 -0.75 4.36 5.03 1x31A1 GLN 948 HB2 0.01 -0.07 -0.04 -0.04 2.15 2.01 1x31A1 GLN 948 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 1x31A1 GLN 948 HG2 0.01 0.04 -0.29 -0.04 2.40 2.12 1x31A1 GLN 948 HG3 0.01 0.20 -0.21 -0.04 2.39 2.34 1x31A1 GLN 948 HE21 0.00 -0.08 0.01 -0.04 6.97 6.86 1x31A1 GLN 948 HE22 0.01 0.29 0.03 -0.04 7.69 7.98 1x31A1 VAL 949 H 0.01 0.49 0.19 -0.55 8.24 8.38 1x31A1 VAL 949 HA 0.01 0.16 0.64 -0.75 4.13 4.19 1x31A1 VAL 949 HB 0.01 0.07 -0.02 -0.04 2.12 2.14 1x31A1 VAL 949 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.82 1x31A1 VAL 949 HG23 0.01 -0.00 0.12 -0.04 0.95 1.03 1x31A1 SER 950 H 0.02 0.45 0.02 -0.55 8.46 8.41 1x31A1 SER 950 HA 0.01 0.13 0.83 -0.75 4.49 4.71 1x31A1 SER 950 HB2 0.01 0.05 -0.17 -0.04 3.95 3.80 1x31A1 SER 950 HB3 0.02 0.04 -0.13 -0.04 3.93 3.82 1x31A1 ASP 951 H -0.01 0.14 0.08 -0.55 8.40 8.07 1x31A1 ASP 951 HA 0.01 0.07 0.52 -0.75 4.63 4.47 1x31A1 ASP 951 HB2 -0.03 0.20 -0.01 -0.04 2.71 2.84 1x31A1 ASP 951 HB3 -0.02 -0.03 0.10 -0.04 2.70 2.71 1x31A1 LEU 952 H 0.01 0.14 0.19 -0.55 8.37 8.16 1x31A1 LEU 952 HA 0.02 -0.02 0.27 -0.75 4.35 3.87 1x31A1 LEU 952 HB2 0.03 0.07 0.23 -0.04 1.64 1.93 1x31A1 LEU 952 HB3 0.02 -0.06 0.15 -0.04 1.64 1.70 1x31A1 LEU 952 HG 0.02 -0.02 -0.12 -0.04 1.64 1.48 1x31A1 LEU 952 HD13 0.04 0.07 -0.15 -0.04 0.93 0.85 1x31A1 LEU 952 HD23 0.09 0.03 0.05 -0.04 0.89 1.02 1x31A1 VAL 953 H -0.03 0.01 -0.20 -0.55 8.24 7.47 1x31A1 VAL 953 HA -0.12 0.14 0.39 -0.75 4.13 3.79 1x31A1 VAL 953 HB -0.09 -0.10 0.04 -0.04 2.12 1.94 1x31A1 VAL 953 HG13 -0.17 0.00 -0.20 -0.04 0.97 0.56 1x31A1 VAL 953 HG23 -0.07 0.06 -0.05 -0.04 0.95 0.84 1x31A1 LEU 954 H -0.15 0.31 0.08 -0.55 8.37 8.06 1x31A1 LEU 954 HA -0.09 0.11 0.72 -0.75 4.35 4.34 1x31A1 LEU 954 HB2 -0.30 0.06 0.13 -0.04 1.64 1.50 1x31A1 LEU 954 HB3 -0.22 -0.06 -0.07 -0.04 1.64 1.25 1x31A1 LEU 954 HG -0.23 -0.04 -0.06 -0.04 1.64 1.27 1x31A1 LEU 954 HD13 -0.07 -0.01 -0.02 -0.04 0.93 0.79 1x31A1 LEU 954 HD23 -0.04 -0.00 -0.22 -0.04 0.89 0.59 1x31A1 PHE 955 H -0.06 0.60 0.21 -0.55 8.34 8.54 1x31A1 PHE 955 HA -0.16 0.08 0.75 -0.75 4.62 4.55 1x31A1 PHE 955 HB2 -0.23 -0.08 0.01 -0.04 3.15 2.81 1x31A1 PHE 955 HB3 -0.22 0.10 0.01 -0.04 3.06 2.90 1x31A1 PHE 955 HD2 -0.14 0.06 -0.11 -0.04 7.28 7.05 1x31A1 PHE 955 HE2 -0.10 0.03 -0.06 -0.04 7.38 7.21 1x31A1 PHE 955 HZ -0.09 0.03 -0.04 -0.04 7.32 7.18 1x31A1 ASP 956 H -0.54 0.16 0.13 -0.55 8.40 7.60 1x31A1 ASP 956 HA -0.40 0.00 0.36 -0.75 4.63 3.83 1x31A1 ASP 956 HB2 -1.27 0.06 -0.03 -0.04 2.71 1.44 1x31A1 ASP 956 HB3 -0.69 0.19 -0.09 -0.04 2.70 2.07 1x31A1 PRO 957 HA -0.15 0.15 0.26 -0.51 4.44 4.19 1x31A1 PRO 957 HB2 -0.11 -0.04 -0.04 -0.04 2.28 2.05 1x31A1 PRO 957 HB3 -0.10 0.05 0.01 -0.04 2.02 1.93 1x31A1 PRO 957 HG2 -0.10 0.03 -0.03 -0.04 2.03 1.89 1x31A1 PRO 957 HG3 -0.12 0.20 -0.34 -0.04 2.03 1.73 1x31A1 PRO 957 HD2 -0.16 0.02 0.08 -0.04 3.68 3.57 1x31A1 PRO 957 HD3 -0.19 0.13 -0.23 -0.04 3.65 3.32 1x31A1 GLU 958 H -0.17 0.00 -0.38 -0.55 8.60 7.52 1x31A1 GLU 958 HA -0.12 0.19 0.58 -0.75 4.29 4.19 1x31A1 GLU 958 HB2 -0.13 -0.09 -0.04 -0.04 2.09 1.79 1x31A1 GLU 958 HB3 -0.11 0.04 0.06 -0.04 1.99 1.94 1x31A1 GLU 958 HG2 -0.11 -0.04 -0.02 -0.04 2.34 2.12 1x31A1 GLU 958 HG3 -0.09 0.01 -0.01 -0.04 2.34 2.21 1x31A1 GLY 959 H -0.20 0.51 -0.24 -0.55 8.43 7.95 1x31A1 GLY 959 HA2 -0.20 0.09 0.33 -0.51 4.01 3.72 1x31A1 GLY 959 HA3 -0.18 0.12 0.41 -0.51 4.01 3.86 1x31A1 SER 960 H -0.19 0.07 -0.09 -0.55 8.46 7.70 1x31A1 SER 960 HA -0.12 0.16 0.42 -0.75 4.49 4.20 1x31A1 SER 960 HB2 -0.10 0.04 0.10 -0.04 3.95 3.94 1x31A1 SER 960 HB3 -0.12 -0.00 0.02 -0.04 3.93 3.78 1x31A1 ARG 961 H -0.18 0.05 -0.41 -0.55 8.46 7.37 1x31A1 ARG 961 HA -0.09 0.20 0.79 -0.75 4.34 4.49 1x31A1 ARG 961 HB2 -0.10 0.09 -0.10 -0.04 1.90 1.75 1x31A1 ARG 961 HB3 -0.04 0.01 0.10 -0.04 1.80 1.82 1x31A1 ARG 961 HG2 -0.10 0.05 -0.16 -0.04 1.67 1.42 1x31A1 ARG 961 HG3 -0.23 -0.12 -0.08 -0.04 1.67 1.21 1x31A1 ARG 961 HD2 -0.02 -0.00 -0.04 -0.04 3.22 3.12 1x31A1 ARG 961 HD3 0.02 0.01 -0.07 -0.04 3.22 3.13 1x31A1 ARG 962 H -0.17 0.33 -0.34 -0.55 8.46 7.73 1x31A1 ARG 962 HA -0.19 0.28 0.27 -0.75 4.34 3.94 1x31A1 ARG 962 HB2 -0.31 0.07 0.15 -0.04 1.90 1.77 1x31A1 ARG 962 HB3 -0.27 -0.01 0.04 -0.04 1.80 1.52 1x31A1 ARG 962 HG2 -0.63 -0.04 -0.05 -0.04 1.67 0.91 1x31A1 ARG 962 HG3 -0.89 -0.02 0.03 -0.04 1.67 0.75 1x31A1 ARG 962 HD2 -1.82 -0.06 0.00 -0.04 3.22 1.31 1x31A1 ARG 962 HD3 -0.60 0.05 0.03 -0.04 3.22 2.66 1x31A1 ASP 963 H -0.11 0.12 -0.43 -0.55 8.40 7.44 1x31A1 ASP 963 HA -0.07 0.26 0.80 -0.75 4.63 4.86 1x31A1 ASP 963 HB2 -0.05 0.02 0.03 -0.04 2.71 2.67 1x31A1 ASP 963 HB3 -0.02 -0.02 0.06 -0.04 2.70 2.67