============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. HIS 4 0.900 61.876 41.094 51.508 -99.200 -91.000 TRP 5 1.040 58.275 46.917 54.747 -99.200 -91.000 TRP6 5 1.020 56.340 47.929 55.673 -99.200 -91.000 PHE 8 1.000 55.409 59.121 46.574 -99.200 -91.000 TYR 13 0.840 53.663 54.134 50.618 -99.200 -91.000 TYR 14 0.840 54.917 43.415 52.870 -99.200 -91.000 PHE 15 1.000 53.266 48.491 46.682 -99.200 -91.000 PHE 22 1.000 39.991 46.100 55.462 -99.200 -91.000 PHE 28 1.000 51.756 41.052 57.197 -99.200 -91.000 HIS 35 0.900 48.615 53.691 58.066 -99.200 -91.000 PHE 38 1.000 45.268 55.139 57.103 -99.200 -91.000 TRP 47 1.040 56.000 55.259 44.373 -99.200 -91.000 TRP6 47 1.020 55.572 53.892 46.250 -99.200 -91.000 HIS 51 0.900 56.196 50.796 43.134 -99.200 -91.000 HIS 58 0.900 48.301 44.564 45.681 -99.200 -91.000 TRP 59 1.040 42.144 42.912 51.615 -99.200 -91.000 TRP6 59 1.020 39.871 43.227 51.036 -99.200 -91.000 TRP 71 1.040 32.831 53.888 51.384 -99.200 -91.000 TRP6 71 1.020 33.929 51.796 51.411 -99.200 -91.000 TRP 73 1.040 41.448 57.714 54.282 -99.200 -91.000 TRP6 73 1.020 42.049 56.363 52.433 -99.200 -91.000 TYR 81 0.840 43.215 60.821 45.259 -99.200 -91.000 TRP 84 1.040 35.086 55.596 45.936 -99.200 -91.000 TRP6 84 1.020 35.210 53.506 47.024 -99.200 -91.000 TRP 92 1.040 27.139 42.423 43.442 -99.200 -91.000 TRP6 92 1.020 25.732 43.456 41.845 -99.200 -91.000 TYR 102 0.840 42.680 48.869 33.639 -99.200 -91.000 TRP 106 1.040 41.049 53.917 45.462 -99.200 -91.000 TRP6 106 1.020 40.596 55.704 46.927 -99.200 -91.000 PHE 109 1.000 37.580 44.007 45.697 -99.200 -91.000 PHE 117 1.000 48.619 42.476 53.652 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ox9B1 CYS 607 HA -0.06 -0.07 0.11 -0.75 4.58 3.81 2ox9B1 CYS 607 HB2 0.17 0.06 -0.20 -0.04 2.97 2.96 2ox9B1 CYS 607 HB3 0.10 0.01 -0.13 -0.04 2.97 2.91 2ox9B1 PRO 608 HA -0.11 0.03 0.37 -0.51 4.44 4.23 2ox9B1 PRO 608 HB2 -0.77 0.00 -0.07 -0.04 2.28 1.40 2ox9B1 PRO 608 HB3 -0.30 0.01 0.07 -0.04 2.02 1.76 2ox9B1 PRO 608 HG2 -0.86 0.05 0.01 -0.04 2.03 1.18 2ox9B1 PRO 608 HG3 -0.36 0.02 0.05 -0.04 2.03 1.71 2ox9B1 PRO 608 HD2 -0.50 0.05 0.03 -0.04 3.68 3.23 2ox9B1 PRO 608 HD3 -0.28 0.08 0.11 -0.04 3.65 3.51 2ox9B1 PRO 609 HA 0.10 0.06 0.48 -0.51 4.44 4.57 2ox9B1 PRO 609 HB2 -0.36 0.00 0.02 -0.04 2.28 1.90 2ox9B1 PRO 609 HB3 -0.06 0.02 0.15 -0.04 2.02 2.09 2ox9B1 PRO 609 HG2 -0.11 0.02 0.08 -0.04 2.03 1.98 2ox9B1 PRO 609 HG3 -0.10 0.01 0.08 -0.04 2.03 1.98 2ox9B1 PRO 609 HD2 -0.06 0.06 0.19 -0.04 3.68 3.83 2ox9B1 PRO 609 HD3 -0.04 0.12 0.21 -0.04 3.65 3.89 2ox9B1 HIS 610 H 0.31 0.14 0.17 -0.55 8.41 8.48 2ox9B1 HIS 610 HA 0.18 -0.03 0.34 -0.75 4.63 4.37 2ox9B1 HIS 610 HB2 0.33 0.32 0.24 -0.04 3.26 4.12 2ox9B1 HIS 610 HB3 0.24 -0.07 0.14 -0.04 3.20 3.47 2ox9B1 HIS 610 HD2 0.12 0.01 -0.00 -0.04 6.97 7.05 2ox9B1 HIS 610 HE1 0.10 -0.03 -0.04 -0.04 7.75 7.73 2ox9B1 TRP 611 H 0.58 0.52 -0.46 -0.55 7.97 8.06 2ox9B1 TRP 611 HA 0.32 0.13 0.82 -0.75 4.62 5.13 2ox9B1 TRP 611 HB2 0.11 0.19 -0.14 -0.04 3.23 3.36 2ox9B1 TRP 611 HB3 0.15 -0.10 -0.16 -0.04 3.23 3.09 2ox9B1 TRP 611 HD1 0.11 0.31 -0.41 -0.04 7.22 7.19 2ox9B1 TRP 611 HE1 -0.15 -0.03 -0.13 -0.04 10.20 9.85 2ox9B1 TRP 611 HE3 0.04 -0.06 -0.65 -0.04 7.59 6.88 2ox9B1 TRP 611 HZ2 -0.14 -0.01 -0.11 -0.04 7.44 7.13 2ox9B1 TRP 611 HZ3 -0.10 -0.02 -0.41 -0.04 7.13 6.57 2ox9B1 TRP 611 HH2 -0.04 -0.04 -0.22 -0.04 7.19 6.85 2ox9B1 LYS 612 H 0.46 0.74 0.39 -0.55 8.42 9.46 2ox9B1 LYS 612 HA 0.33 0.17 0.89 -0.75 4.32 4.96 2ox9B1 LYS 612 HB2 0.61 -0.06 0.07 -0.04 1.87 2.44 2ox9B1 LYS 612 HB3 0.46 0.01 0.02 -0.04 1.79 2.24 2ox9B1 LYS 612 HG2 0.25 0.05 -0.05 -0.04 1.46 1.66 2ox9B1 LYS 612 HG3 -0.09 -0.01 -0.01 -0.04 1.46 1.30 2ox9B1 LYS 612 HD2 0.23 0.07 -0.04 -0.04 1.69 1.91 2ox9B1 LYS 612 HD3 0.16 0.01 -0.17 -0.04 1.68 1.64 2ox9B1 LYS 612 HE2 0.22 -0.01 0.00 -0.04 2.99 3.16 2ox9B1 LYS 612 HE3 0.16 -0.02 -0.01 -0.04 2.99 3.08 2ox9B1 ASN 613 H 0.29 0.15 0.18 -0.55 8.53 8.60 2ox9B1 ASN 613 HA 0.18 0.32 1.15 -0.75 4.76 5.66 2ox9B1 ASN 613 HB2 0.03 0.05 0.02 -0.04 2.88 2.94 2ox9B1 ASN 613 HB3 0.11 0.09 -0.02 -0.04 2.79 2.93 2ox9B1 ASN 613 HD21 0.06 -0.05 0.00 -0.04 7.03 6.99 2ox9B1 ASN 613 HD22 0.01 0.03 -0.07 -0.04 7.74 7.67 2ox9B1 PHE 614 H -0.03 0.67 0.14 -0.55 8.34 8.57 2ox9B1 PHE 614 HA -0.59 0.09 0.67 -0.75 4.62 4.04 2ox9B1 PHE 614 HB2 -3.13 0.09 -0.14 -0.04 3.15 -0.07 2ox9B1 PHE 614 HB3 -0.92 -0.03 0.01 -0.04 3.06 2.08 2ox9B1 PHE 614 HD2 -0.56 0.04 -0.02 -0.04 7.28 6.70 2ox9B1 PHE 614 HE2 -0.09 -0.05 -0.09 -0.04 7.38 7.11 2ox9B1 PHE 614 HZ -0.05 -0.07 -0.18 -0.04 7.32 6.97 2ox9B1 THR 615 H -0.56 0.16 0.08 -0.55 8.28 7.41 2ox9B1 THR 615 HA -0.36 0.06 0.34 -0.75 4.39 3.67 2ox9B1 THR 615 HB -0.34 0.01 0.18 -0.04 4.32 4.14 2ox9B1 THR 615 HG23 -1.26 -0.01 -0.08 -0.04 1.22 -0.17 2ox9B1 ASP 616 H -0.18 0.09 0.19 -0.55 8.40 7.95 2ox9B1 ASP 616 HA -0.10 0.25 0.82 -0.75 4.63 4.85 2ox9B1 ASP 616 HB2 -0.07 0.05 0.22 -0.04 2.71 2.87 2ox9B1 ASP 616 HB3 -0.09 -0.04 0.08 -0.04 2.70 2.61 2ox9B1 LYS 617 H -0.09 0.46 -0.34 -0.55 8.42 7.90 2ox9B1 LYS 617 HA -0.11 0.17 1.08 -0.75 4.32 4.70 2ox9B1 LYS 617 HB2 0.10 0.06 0.06 -0.04 1.87 2.06 2ox9B1 LYS 617 HB3 -0.37 0.03 0.08 -0.04 1.79 1.49 2ox9B1 LYS 617 HG2 -0.05 -0.16 -0.28 -0.04 1.46 0.93 2ox9B1 LYS 617 HG3 0.00 -0.06 -0.06 -0.04 1.46 1.31 2ox9B1 LYS 617 HD2 -0.14 0.01 -0.22 -0.04 1.69 1.31 2ox9B1 LYS 617 HD3 -0.09 0.21 0.02 -0.04 1.68 1.77 2ox9B1 LYS 617 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.90 2ox9B1 LYS 617 HE3 -0.03 -0.05 -0.05 -0.04 2.99 2.82 2ox9B1 CYS 618 H -0.18 0.67 0.35 -0.55 8.50 8.79 2ox9B1 CYS 618 HA 0.22 0.28 0.90 -0.75 4.58 5.23 2ox9B1 CYS 618 HB2 -0.04 -0.00 -0.02 -0.04 2.97 2.87 2ox9B1 CYS 618 HB3 0.28 0.02 -0.11 -0.04 2.97 3.12 2ox9B1 TYR 619 H 0.59 0.75 0.35 -0.55 8.29 9.43 2ox9B1 TYR 619 HA 0.17 0.37 1.20 -0.75 4.56 5.55 2ox9B1 TYR 619 HB2 0.45 -0.02 0.02 -0.04 3.06 3.47 2ox9B1 TYR 619 HB3 -0.23 -0.02 -0.03 -0.04 2.98 2.67 2ox9B1 TYR 619 HD2 0.07 0.10 -0.18 -0.04 7.15 7.09 2ox9B1 TYR 619 HE2 0.00 -0.00 -0.12 -0.04 6.85 6.69 2ox9B1 TYR 620 H -0.31 0.53 0.32 -0.55 8.29 8.28 2ox9B1 TYR 620 HA -0.54 0.27 1.03 -0.75 4.56 4.56 2ox9B1 TYR 620 HB2 -3.20 0.09 -0.10 -0.04 3.06 -0.20 2ox9B1 TYR 620 HB3 -1.05 -0.16 0.16 -0.04 2.98 1.88 2ox9B1 TYR 620 HD2 -0.44 0.04 -0.13 -0.04 7.15 6.58 2ox9B1 TYR 620 HE2 -0.19 -0.02 -0.06 -0.04 6.85 6.54 2ox9B1 PHE 621 H -0.24 0.31 0.13 -0.55 8.34 7.99 2ox9B1 PHE 621 HA -0.31 0.13 0.87 -0.75 4.62 4.55 2ox9B1 PHE 621 HB2 -0.29 0.01 0.23 -0.04 3.15 3.07 2ox9B1 PHE 621 HB3 -0.24 0.09 0.10 -0.04 3.06 2.96 2ox9B1 PHE 621 HD2 -0.34 0.04 -0.06 -0.04 7.28 6.89 2ox9B1 PHE 621 HE2 -0.35 -0.00 -0.12 -0.04 7.38 6.87 2ox9B1 PHE 621 HZ -0.70 -0.05 -0.10 -0.04 7.32 6.43 2ox9B1 SER 622 H -0.72 0.52 0.25 -0.55 8.46 7.97 2ox9B1 SER 622 HA -1.25 -0.01 0.28 -0.75 4.49 2.76 2ox9B1 SER 622 HB2 -0.97 -0.18 0.13 -0.04 3.95 2.90 2ox9B1 SER 622 HB3 -1.67 0.04 0.11 -0.04 3.93 2.37 2ox9B1 LEU 623 H -0.24 0.01 0.24 -0.55 8.37 7.83 2ox9B1 LEU 623 HA -0.17 0.19 0.74 -0.75 4.35 4.35 2ox9B1 LEU 623 HB2 -0.04 -0.06 0.08 -0.04 1.64 1.58 2ox9B1 LEU 623 HB3 -0.07 -0.01 0.08 -0.04 1.64 1.60 2ox9B1 LEU 623 HG -0.10 0.02 0.04 -0.04 1.64 1.55 2ox9B1 LEU 623 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 2ox9B1 LEU 623 HD23 -0.12 0.03 0.02 -0.04 0.89 0.79 2ox9B1 GLU 624 H -0.24 -0.16 0.11 -0.55 8.60 7.77 2ox9B1 GLU 624 HA -0.06 0.10 0.46 -0.75 4.29 4.03 2ox9B1 GLU 624 HB2 -0.24 -0.04 0.00 -0.04 2.09 1.77 2ox9B1 GLU 624 HB3 0.01 0.05 -0.04 -0.04 1.99 1.97 2ox9B1 GLU 624 HG2 0.09 0.04 -0.01 -0.04 2.34 2.42 2ox9B1 GLU 624 HG3 0.03 0.04 -0.01 -0.04 2.34 2.37 2ox9B1 LYS 625 H -0.00 0.20 0.13 -0.55 8.42 8.20 2ox9B1 LYS 625 HA -0.02 0.28 0.56 -0.75 4.32 4.39 2ox9B1 LYS 625 HB2 -0.01 -0.04 0.04 -0.04 1.87 1.81 2ox9B1 LYS 625 HB3 -0.01 -0.03 -0.22 -0.04 1.79 1.49 2ox9B1 LYS 625 HG2 -0.14 0.00 -0.27 -0.04 1.46 1.02 2ox9B1 LYS 625 HG3 -0.10 0.10 -0.32 -0.04 1.46 1.09 2ox9B1 LYS 625 HD2 -0.05 -0.03 -0.06 -0.04 1.69 1.51 2ox9B1 LYS 625 HD3 -0.06 -0.00 -0.12 -0.04 1.68 1.46 2ox9B1 LYS 625 HE2 -0.10 0.06 -0.05 -0.04 2.99 2.86 2ox9B1 LYS 625 HE3 -0.07 -0.03 -0.03 -0.04 2.99 2.82 2ox9B1 GLU 626 H 0.24 0.71 0.23 -0.55 8.60 9.23 2ox9B1 GLU 626 HA 0.14 0.11 0.67 -0.75 4.29 4.46 2ox9B1 GLU 626 HB2 0.15 0.03 -0.15 -0.04 2.09 2.08 2ox9B1 GLU 626 HB3 0.09 -0.14 0.08 -0.04 1.99 1.98 2ox9B1 GLU 626 HG2 0.19 -0.13 -0.97 -0.04 2.34 1.38 2ox9B1 GLU 626 HG3 0.12 -0.00 -0.29 -0.04 2.34 2.12 2ox9B1 ILE 627 H 0.13 0.04 0.15 -0.55 8.25 8.02 2ox9B1 ILE 627 HA 0.40 0.63 0.58 -0.75 4.18 5.04 2ox9B1 ILE 627 HB 0.11 0.11 0.23 -0.04 1.89 2.30 2ox9B1 ILE 627 HG12 0.06 -0.01 0.14 -0.04 1.49 1.64 2ox9B1 ILE 627 HG13 0.01 -0.35 -0.13 -0.04 1.21 0.71 2ox9B1 ILE 627 HG23 0.14 0.07 -0.08 -0.04 0.93 1.01 2ox9B1 ILE 627 HD13 0.05 0.03 0.03 -0.04 0.88 0.95 2ox9B1 PHE 628 H -0.13 0.48 0.25 -0.55 8.34 8.39 2ox9B1 PHE 628 HA -1.30 0.08 0.32 -0.75 4.62 2.97 2ox9B1 PHE 628 HB2 -1.32 0.06 0.23 -0.04 3.15 2.08 2ox9B1 PHE 628 HB3 -0.47 -0.06 0.17 -0.04 3.06 2.67 2ox9B1 PHE 628 HD2 -1.04 0.01 -0.05 -0.04 7.28 6.15 2ox9B1 PHE 628 HE2 -0.03 0.15 0.05 -0.04 7.38 7.52 2ox9B1 PHE 628 HZ 0.04 -0.05 -0.01 -0.04 7.32 7.26 2ox9B1 GLU 629 H -0.03 0.17 -0.09 -0.55 8.60 8.10 2ox9B1 GLU 629 HA -0.06 0.07 0.36 -0.75 4.29 3.90 2ox9B1 GLU 629 HB2 0.01 0.03 0.09 -0.04 2.09 2.18 2ox9B1 GLU 629 HB3 -0.01 -0.07 0.08 -0.04 1.99 1.94 2ox9B1 GLU 629 HG2 -0.00 0.03 -0.05 -0.04 2.34 2.28 2ox9B1 GLU 629 HG3 -0.03 0.02 -0.35 -0.04 2.34 1.94 2ox9B1 ASP 630 H -0.06 0.09 -0.20 -0.55 8.40 7.69 2ox9B1 ASP 630 HA -0.04 0.05 0.40 -0.75 4.63 4.29 2ox9B1 ASP 630 HB2 0.01 0.02 0.09 -0.04 2.71 2.78 2ox9B1 ASP 630 HB3 0.03 0.05 0.01 -0.04 2.70 2.74 2ox9B1 ALA 631 H -0.26 0.57 -0.22 -0.55 8.40 7.94 2ox9B1 ALA 631 HA -0.83 0.01 0.32 -0.75 4.34 3.09 2ox9B1 ALA 631 HB3 -0.54 0.02 -0.05 -0.04 1.41 0.81 2ox9B1 LYS 632 H -0.51 0.73 -0.13 -0.55 8.42 7.96 2ox9B1 LYS 632 HA -0.31 -0.08 0.37 -0.75 4.32 3.55 2ox9B1 LYS 632 HB2 -0.56 -0.04 0.08 -0.04 1.87 1.31 2ox9B1 LYS 632 HB3 -0.24 0.22 0.21 -0.04 1.79 1.94 2ox9B1 LYS 632 HG2 -0.07 0.03 -0.30 -0.04 1.46 1.07 2ox9B1 LYS 632 HG3 -0.08 -0.08 0.03 -0.04 1.46 1.29 2ox9B1 LYS 632 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.62 2ox9B1 LYS 632 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.62 2ox9B1 LYS 632 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 2ox9B1 LYS 632 HE3 0.06 -0.01 -0.00 -0.04 2.99 3.00 2ox9B1 LEU 633 H -0.13 0.48 -0.05 -0.55 8.37 8.13 2ox9B1 LEU 633 HA -0.04 0.03 0.42 -0.75 4.35 4.00 2ox9B1 LEU 633 HB2 -0.03 0.06 0.10 -0.04 1.64 1.73 2ox9B1 LEU 633 HB3 -0.02 -0.02 0.03 -0.04 1.64 1.58 2ox9B1 LEU 633 HG -0.05 0.10 0.06 -0.04 1.64 1.71 2ox9B1 LEU 633 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 2ox9B1 LEU 633 HD23 -0.02 -0.00 -0.00 -0.04 0.89 0.82 2ox9B1 PHE 634 H -0.02 0.50 -0.37 -0.55 8.34 7.91 2ox9B1 PHE 634 HA -0.04 0.01 0.34 -0.75 4.62 4.18 2ox9B1 PHE 634 HB2 -0.13 0.04 0.07 -0.04 3.15 3.09 2ox9B1 PHE 634 HB3 -0.43 0.16 0.15 -0.04 3.06 2.91 2ox9B1 PHE 634 HD2 0.13 0.01 -0.23 -0.04 7.28 7.14 2ox9B1 PHE 634 HE2 0.05 0.00 -0.09 -0.04 7.38 7.30 2ox9B1 PHE 634 HZ 0.02 0.01 -0.07 -0.04 7.32 7.25 2ox9B1 CYS 635 H 0.04 0.48 -0.14 -0.55 8.50 8.33 2ox9B1 CYS 635 HA 0.23 0.02 0.23 -0.75 4.58 4.30 2ox9B1 CYS 635 HB2 0.01 0.11 -0.02 -0.04 2.97 3.02 2ox9B1 CYS 635 HB3 0.07 -0.09 -0.50 -0.04 2.97 2.41 2ox9B1 GLU 636 H -0.02 0.36 -0.26 -0.55 8.60 8.13 2ox9B1 GLU 636 HA -0.00 0.19 0.49 -0.75 4.29 4.21 2ox9B1 GLU 636 HB2 -0.03 0.11 0.13 -0.04 2.09 2.26 2ox9B1 GLU 636 HB3 -0.01 -0.06 0.07 -0.04 1.99 1.95 2ox9B1 GLU 636 HG2 0.02 0.02 0.10 -0.04 2.34 2.43 2ox9B1 GLU 636 HG3 -0.02 0.33 0.12 -0.04 2.34 2.73 2ox9B1 ASP 637 H -0.09 0.51 -0.25 -0.55 8.40 8.03 2ox9B1 ASP 637 HA -0.08 -0.02 0.43 -0.75 4.63 4.21 2ox9B1 ASP 637 HB2 -0.13 -0.07 0.12 -0.04 2.71 2.59 2ox9B1 ASP 637 HB3 -0.29 0.30 0.19 -0.04 2.70 2.86 2ox9B1 LYS 638 H -0.09 0.34 -0.52 -0.55 8.42 7.60 2ox9B1 LYS 638 HA -0.09 0.13 0.70 -0.75 4.32 4.30 2ox9B1 LYS 638 HB2 0.20 0.02 0.00 -0.04 1.87 2.06 2ox9B1 LYS 638 HB3 0.14 -0.03 0.08 -0.04 1.79 1.94 2ox9B1 LYS 638 HG2 -0.37 0.17 -0.08 -0.04 1.46 1.15 2ox9B1 LYS 638 HG3 0.03 -0.09 -0.09 -0.04 1.46 1.27 2ox9B1 LYS 638 HD2 -0.02 0.00 -0.06 -0.04 1.69 1.58 2ox9B1 LYS 638 HD3 -0.17 0.06 -0.24 -0.04 1.68 1.29 2ox9B1 LYS 638 HE2 -0.18 -0.03 -0.08 -0.04 2.99 2.66 2ox9B1 LYS 638 HE3 -0.16 -0.02 -0.07 -0.04 2.99 2.70 2ox9B1 SER 639 H -0.06 0.47 -0.43 -0.55 8.46 7.89 2ox9B1 SER 639 HA -0.05 0.02 0.34 -0.75 4.49 4.05 2ox9B1 SER 639 HB2 -0.14 0.20 -0.09 -0.04 3.95 3.88 2ox9B1 SER 639 HB3 -0.10 -0.08 0.25 -0.04 3.93 3.96 2ox9B1 SER 640 H -0.00 0.44 -0.08 -0.55 8.46 8.27 2ox9B1 SER 640 HA -0.11 0.14 0.77 -0.75 4.49 4.53 2ox9B1 SER 640 HB2 -0.02 -0.00 -0.02 -0.04 3.95 3.87 2ox9B1 SER 640 HB3 0.06 0.09 -0.35 -0.04 3.93 3.70 2ox9B1 HIS 641 H -0.50 0.49 0.30 -0.55 8.41 8.15 2ox9B1 HIS 641 HA -0.04 0.10 0.66 -0.75 4.63 4.60 2ox9B1 HIS 641 HB2 -0.16 -0.04 0.07 -0.04 3.26 3.10 2ox9B1 HIS 641 HB3 -0.09 0.08 -0.13 -0.04 3.20 3.02 2ox9B1 HIS 641 HD2 -0.16 0.03 -0.08 -0.04 6.97 6.72 2ox9B1 HIS 641 HE1 -0.78 -0.17 -0.00 -0.04 7.75 6.75 2ox9B1 LEU 642 H 0.06 0.12 0.14 -0.55 8.37 8.14 2ox9B1 LEU 642 HA 0.08 0.19 0.50 -0.75 4.35 4.37 2ox9B1 LEU 642 HB2 0.16 -0.07 0.10 -0.04 1.64 1.78 2ox9B1 LEU 642 HB3 0.19 -0.04 -0.21 -0.04 1.64 1.54 2ox9B1 LEU 642 HG -0.19 0.00 -0.05 -0.04 1.64 1.36 2ox9B1 LEU 642 HD13 -0.65 0.01 -0.15 -0.04 0.93 0.10 2ox9B1 LEU 642 HD23 -0.03 0.02 -0.19 -0.04 0.89 0.65 2ox9B1 VAL 643 H 0.10 0.75 0.42 -0.55 8.24 8.97 2ox9B1 VAL 643 HA -0.03 0.06 0.36 -0.75 4.13 3.76 2ox9B1 VAL 643 HB 0.10 0.09 -0.09 -0.04 2.12 2.18 2ox9B1 VAL 643 HG13 0.15 -0.01 -0.01 -0.04 0.97 1.05 2ox9B1 VAL 643 HG23 0.24 -0.00 -0.19 -0.04 0.95 0.96 2ox9B1 PHE 644 H 0.06 0.22 0.14 -0.55 8.34 8.21 2ox9B1 PHE 644 HA -0.72 0.13 0.80 -0.75 4.62 4.07 2ox9B1 PHE 644 HB2 -0.25 -0.01 0.15 -0.04 3.15 3.00 2ox9B1 PHE 644 HB3 -1.01 -0.00 -0.01 -0.04 3.06 1.99 2ox9B1 PHE 644 HD2 -0.03 0.08 -0.12 -0.04 7.28 7.17 2ox9B1 PHE 644 HE2 -0.10 0.00 0.07 -0.04 7.38 7.31 2ox9B1 PHE 644 HZ -0.13 0.01 -0.03 -0.04 7.32 7.13 2ox9B1 ILE 645 H -0.96 0.23 -0.05 -0.55 8.25 6.92 2ox9B1 ILE 645 HA 0.04 0.11 0.75 -0.75 4.18 4.33 2ox9B1 ILE 645 HB 0.53 0.03 0.07 -0.04 1.89 2.48 2ox9B1 ILE 645 HG12 0.17 0.04 -0.23 -0.04 1.49 1.43 2ox9B1 ILE 645 HG13 0.12 -0.05 -0.32 -0.04 1.21 0.91 2ox9B1 ILE 645 HG23 0.49 -0.01 -0.17 -0.04 0.93 1.20 2ox9B1 ILE 645 HD13 0.16 0.02 -0.13 -0.04 0.88 0.89 2ox9B1 ASN 646 H -0.03 0.24 0.04 -0.55 8.53 8.23 2ox9B1 ASN 646 HA 0.19 0.21 0.79 -0.75 4.76 5.20 2ox9B1 ASN 646 HB2 0.01 0.01 0.03 -0.04 2.88 2.88 2ox9B1 ASN 646 HB3 0.01 0.03 0.13 -0.04 2.79 2.92 2ox9B1 ASN 646 HD21 -0.48 0.00 -0.12 -0.04 7.03 6.39 2ox9B1 ASN 646 HD22 -0.33 0.04 -0.09 -0.04 7.74 7.31 2ox9B1 SER 647 H -0.11 0.21 -0.12 -0.55 8.46 7.89 2ox9B1 SER 647 HA -0.23 0.19 0.53 -0.75 4.49 4.23 2ox9B1 SER 647 HB2 -0.05 0.01 0.15 -0.04 3.95 4.02 2ox9B1 SER 647 HB3 -0.01 0.22 -0.23 -0.04 3.93 3.88 2ox9B1 ARG 648 H -0.30 0.25 0.14 -0.55 8.46 7.99 2ox9B1 ARG 648 HA -0.52 0.14 0.38 -0.75 4.34 3.59 2ox9B1 ARG 648 HB2 0.03 0.10 0.08 -0.04 1.90 2.06 2ox9B1 ARG 648 HB3 -0.03 0.03 0.14 -0.04 1.80 1.89 2ox9B1 ARG 648 HG2 -0.02 -0.10 -0.00 -0.04 1.67 1.50 2ox9B1 ARG 648 HG3 -0.01 0.03 -0.35 -0.04 1.67 1.30 2ox9B1 ARG 648 HD2 0.04 0.04 -0.01 -0.04 3.22 3.25 2ox9B1 ARG 648 HD3 0.04 0.01 0.01 -0.04 3.22 3.24 2ox9B1 GLU 649 H -0.06 0.07 -0.17 -0.55 8.60 7.90 2ox9B1 GLU 649 HA 0.03 0.14 0.38 -0.75 4.29 4.09 2ox9B1 GLU 649 HB2 0.14 -0.05 0.03 -0.04 2.09 2.16 2ox9B1 GLU 649 HB3 0.22 0.08 -0.02 -0.04 1.99 2.23 2ox9B1 GLU 649 HG2 0.07 0.07 0.01 -0.04 2.34 2.46 2ox9B1 GLU 649 HG3 0.05 0.05 0.02 -0.04 2.34 2.42 2ox9B1 GLU 650 H 0.02 0.04 -0.23 -0.55 8.60 7.88 2ox9B1 GLU 650 HA -0.21 0.10 0.33 -0.75 4.29 3.75 2ox9B1 GLU 650 HB2 0.15 -0.01 0.06 -0.04 2.09 2.25 2ox9B1 GLU 650 HB3 0.04 -0.02 0.07 -0.04 1.99 2.03 2ox9B1 GLU 650 HG2 0.10 0.02 -0.18 -0.04 2.34 2.25 2ox9B1 GLU 650 HG3 0.18 0.04 -0.00 -0.04 2.34 2.52 2ox9B1 GLN 651 H -0.07 0.42 -0.23 -0.55 8.47 8.04 2ox9B1 GLN 651 HA 0.14 0.03 0.34 -0.75 4.36 4.10 2ox9B1 GLN 651 HB2 0.26 -0.05 -0.02 -0.04 2.15 2.30 2ox9B1 GLN 651 HB3 -0.03 0.04 0.10 -0.04 2.02 2.09 2ox9B1 GLN 651 HG2 0.26 -0.02 -0.11 -0.04 2.40 2.49 2ox9B1 GLN 651 HG3 0.11 0.03 -0.38 -0.04 2.39 2.11 2ox9B1 GLN 651 HE21 0.25 0.16 0.07 -0.04 6.97 7.40 2ox9B1 GLN 651 HE22 0.10 -0.06 -0.05 -0.04 7.69 7.64 2ox9B1 GLN 652 H -0.02 0.51 -0.21 -0.55 8.47 8.20 2ox9B1 GLN 652 HA -0.01 0.04 0.43 -0.75 4.36 4.07 2ox9B1 GLN 652 HB2 0.00 0.10 0.22 -0.04 2.15 2.43 2ox9B1 GLN 652 HB3 0.01 -0.03 -0.03 -0.04 2.02 1.93 2ox9B1 GLN 652 HG2 0.00 -0.02 0.03 -0.04 2.40 2.37 2ox9B1 GLN 652 HG3 0.01 -0.05 -0.01 -0.04 2.39 2.30 2ox9B1 GLN 652 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.91 2ox9B1 GLN 652 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 2ox9B1 TRP 653 H -0.03 0.44 -0.17 -0.55 7.97 7.66 2ox9B1 TRP 653 HA -0.17 0.04 0.44 -0.75 4.62 4.18 2ox9B1 TRP 653 HB2 -0.79 -0.03 0.07 -0.04 3.23 2.44 2ox9B1 TRP 653 HB3 -0.93 0.09 0.11 -0.04 3.23 2.46 2ox9B1 TRP 653 HD1 0.01 -0.03 0.01 -0.04 7.22 7.18 2ox9B1 TRP 653 HE1 0.20 0.04 -0.01 -0.04 10.20 10.39 2ox9B1 TRP 653 HE3 -0.64 0.03 -0.17 -0.04 7.59 6.77 2ox9B1 TRP 653 HZ2 -0.12 0.02 -0.23 -0.04 7.44 7.07 2ox9B1 TRP 653 HZ3 -1.23 -0.03 -0.17 -0.04 7.13 5.66 2ox9B1 TRP 653 HH2 0.07 0.03 -0.23 -0.04 7.19 7.02 2ox9B1 ILE 654 H 0.03 0.52 -0.13 -0.55 8.25 8.13 2ox9B1 ILE 654 HA -0.24 0.02 0.29 -0.75 4.18 3.50 2ox9B1 ILE 654 HB 0.06 0.10 0.11 -0.04 1.89 2.13 2ox9B1 ILE 654 HG12 0.04 -0.02 -0.06 -0.04 1.49 1.40 2ox9B1 ILE 654 HG13 0.12 0.17 0.02 -0.04 1.21 1.48 2ox9B1 ILE 654 HG23 0.09 -0.02 -0.18 -0.04 0.93 0.78 2ox9B1 ILE 654 HD13 0.13 -0.05 -0.19 -0.04 0.88 0.73 2ox9B1 LYS 655 H -0.08 0.45 -0.44 -0.55 8.42 7.80 2ox9B1 LYS 655 HA -0.10 -0.04 0.27 -0.75 4.32 3.70 2ox9B1 LYS 655 HB2 -0.05 0.08 0.07 -0.04 1.87 1.93 2ox9B1 LYS 655 HB3 -0.10 0.25 0.13 -0.04 1.79 2.03 2ox9B1 LYS 655 HG2 -0.13 -0.02 -0.21 -0.04 1.46 1.06 2ox9B1 LYS 655 HG3 -0.11 -0.12 -0.14 -0.04 1.46 1.05 2ox9B1 LYS 655 HD2 -0.07 0.12 -0.08 -0.04 1.69 1.62 2ox9B1 LYS 655 HD3 -0.08 -0.02 -0.03 -0.04 1.68 1.52 2ox9B1 LYS 655 HE2 -0.12 -0.04 -0.03 -0.04 2.99 2.76 2ox9B1 LYS 655 HE3 -0.18 -0.22 -0.10 -0.04 2.99 2.45 2ox9B1 LYS 656 H -0.29 0.40 -0.24 -0.55 8.42 7.74 2ox9B1 LYS 656 HA -0.30 -0.03 0.35 -0.75 4.32 3.60 2ox9B1 LYS 656 HB2 -0.67 0.16 0.07 -0.04 1.87 1.39 2ox9B1 LYS 656 HB3 -0.51 -0.05 0.09 -0.04 1.79 1.28 2ox9B1 LYS 656 HG2 -0.18 -0.07 0.06 -0.04 1.46 1.23 2ox9B1 LYS 656 HG3 -0.19 0.18 0.15 -0.04 1.46 1.57 2ox9B1 LYS 656 HD2 -0.14 0.02 0.04 -0.04 1.69 1.57 2ox9B1 LYS 656 HD3 -0.13 -0.03 0.02 -0.04 1.68 1.50 2ox9B1 LYS 656 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2ox9B1 LYS 656 HE3 0.04 -0.00 -0.06 -0.04 2.99 2.92 2ox9B1 HIS 657 H -0.49 0.41 -0.47 -0.55 8.41 7.32 2ox9B1 HIS 657 HA -0.57 0.20 0.94 -0.75 4.63 4.44 2ox9B1 HIS 657 HB2 -1.51 0.06 0.03 -0.04 3.26 1.80 2ox9B1 HIS 657 HB3 -1.74 -0.03 0.11 -0.04 3.20 1.49 2ox9B1 HIS 657 HD2 -0.48 0.00 -0.01 -0.04 6.97 6.44 2ox9B1 HIS 657 HE1 -0.91 -0.04 -0.06 -0.04 7.75 6.69 2ox9B1 THR 658 H -0.31 0.33 -0.09 -0.55 8.28 7.67 2ox9B1 THR 658 HA -0.29 0.22 0.84 -0.75 4.39 4.40 2ox9B1 THR 658 HB -0.15 -0.04 -0.00 -0.04 4.32 4.09 2ox9B1 THR 658 HG23 -0.28 0.01 -0.17 -0.04 1.22 0.74 2ox9B1 VAL 659 H -0.23 0.20 -0.12 -0.55 8.24 7.54 2ox9B1 VAL 659 HA -0.08 -0.10 0.39 -0.75 4.13 3.58 2ox9B1 VAL 659 HB -0.15 0.10 0.10 -0.04 2.12 2.13 2ox9B1 VAL 659 HG13 -0.18 0.02 -0.03 -0.04 0.97 0.74 2ox9B1 VAL 659 HG23 -0.07 -0.03 -0.06 -0.04 0.95 0.75 2ox9B1 GLY 660 H 0.00 0.02 0.19 -0.55 8.43 8.09 2ox9B1 GLY 660 HA2 0.01 -0.07 0.35 -0.51 4.01 3.79 2ox9B1 GLY 660 HA3 -0.03 0.04 0.30 -0.51 4.01 3.81 2ox9B1 ARG 661 H -0.02 0.47 -0.51 -0.55 8.46 7.85 2ox9B1 ARG 661 HA -0.02 0.10 0.75 -0.75 4.34 4.42 2ox9B1 ARG 661 HB2 0.07 0.10 -0.01 -0.04 1.90 2.02 2ox9B1 ARG 661 HB3 0.07 -0.10 0.12 -0.04 1.80 1.85 2ox9B1 ARG 661 HG2 -0.04 -0.06 -0.03 -0.04 1.67 1.50 2ox9B1 ARG 661 HG3 -0.06 0.00 -0.28 -0.04 1.67 1.29 2ox9B1 ARG 661 HD2 -0.14 -0.18 -0.29 -0.04 3.22 2.57 2ox9B1 ARG 661 HD3 -0.11 0.02 0.04 -0.04 3.22 3.13 2ox9B1 GLU 662 H -0.04 0.09 0.12 -0.55 8.60 8.22 2ox9B1 GLU 662 HA -0.03 0.04 0.50 -0.75 4.29 4.04 2ox9B1 GLU 662 HB2 -0.17 0.04 0.08 -0.04 2.09 2.00 2ox9B1 GLU 662 HB3 -0.13 -0.04 0.15 -0.04 1.99 1.92 2ox9B1 GLU 662 HG2 -0.05 0.00 0.03 -0.04 2.34 2.27 2ox9B1 GLU 662 HG3 -0.07 0.01 0.08 -0.04 2.34 2.32 2ox9B1 SER 663 H -0.10 0.01 0.15 -0.55 8.46 7.97 2ox9B1 SER 663 HA 0.01 0.27 0.43 -0.75 4.49 4.44 2ox9B1 SER 663 HB2 -0.41 -0.08 0.06 -0.04 3.95 3.47 2ox9B1 SER 663 HB3 -0.37 0.01 -0.07 -0.04 3.93 3.46 2ox9B1 HIS 664 H 0.07 0.26 0.22 -0.55 8.41 8.42 2ox9B1 HIS 664 HA -0.18 0.29 0.77 -0.75 4.63 4.76 2ox9B1 HIS 664 HB2 0.01 -0.07 0.05 -0.04 3.26 3.21 2ox9B1 HIS 664 HB3 0.02 0.01 -0.20 -0.04 3.20 2.99 2ox9B1 HIS 664 HD2 -0.12 0.05 -0.22 -0.04 6.97 6.63 2ox9B1 HIS 664 HE1 -0.08 -0.04 -0.05 -0.04 7.75 7.53 2ox9B1 TRP 665 H 0.06 0.77 0.34 -0.55 7.97 8.60 2ox9B1 TRP 665 HA 0.13 0.09 0.55 -0.75 4.62 4.64 2ox9B1 TRP 665 HB2 0.16 -0.09 0.15 -0.04 3.23 3.41 2ox9B1 TRP 665 HB3 0.17 0.01 0.01 -0.04 3.23 3.38 2ox9B1 TRP 665 HD1 0.11 0.02 -0.19 -0.04 7.22 7.12 2ox9B1 TRP 665 HE1 0.06 0.42 0.06 -0.04 10.20 10.69 2ox9B1 TRP 665 HE3 0.25 0.27 -0.10 -0.04 7.59 7.97 2ox9B1 TRP 665 HZ2 0.08 0.31 -0.02 -0.04 7.44 7.77 2ox9B1 TRP 665 HZ3 0.19 0.14 -0.25 -0.04 7.13 7.18 2ox9B1 TRP 665 HH2 0.13 0.08 -0.17 -0.04 7.19 7.19 2ox9B1 ILE 666 H 0.50 0.55 0.41 -0.55 8.25 9.16 2ox9B1 ILE 666 HA 0.26 0.14 0.83 -0.75 4.18 4.66 2ox9B1 ILE 666 HB 0.19 0.06 0.02 -0.04 1.89 2.12 2ox9B1 ILE 666 HG12 -0.01 0.06 -0.26 -0.04 1.49 1.24 2ox9B1 ILE 666 HG13 0.03 -0.09 -0.25 -0.04 1.21 0.86 2ox9B1 ILE 666 HG23 0.04 0.03 -0.19 -0.04 0.93 0.76 2ox9B1 ILE 666 HD13 -0.93 -0.01 -0.19 -0.04 0.88 -0.29 2ox9B1 GLY 667 H 0.44 0.66 -0.06 -0.55 8.43 8.93 2ox9B1 GLY 667 HA2 0.47 0.03 0.42 -0.51 4.01 4.42 2ox9B1 GLY 667 HA3 0.69 0.13 0.33 -0.51 4.01 4.65 2ox9B1 LEU 668 H 0.37 0.64 0.07 -0.55 8.37 8.90 2ox9B1 LEU 668 HA -0.01 0.30 0.98 -0.75 4.35 4.88 2ox9B1 LEU 668 HB2 -0.66 -0.01 -0.26 -0.04 1.64 0.66 2ox9B1 LEU 668 HB3 -0.16 -0.06 -0.02 -0.04 1.64 1.36 2ox9B1 LEU 668 HG 0.49 -0.03 -0.28 -0.04 1.64 1.78 2ox9B1 LEU 668 HD13 -1.00 0.07 -0.30 -0.04 0.93 -0.34 2ox9B1 LEU 668 HD23 -0.79 -0.01 -0.15 -0.04 0.89 -0.10 2ox9B1 THR 669 H 0.07 0.66 0.35 -0.55 8.28 8.81 2ox9B1 THR 669 HA 0.04 0.11 0.80 -0.75 4.39 4.58 2ox9B1 THR 669 HB -0.32 0.12 0.30 -0.04 4.32 4.38 2ox9B1 THR 669 HG23 -0.27 0.00 -0.21 -0.04 1.22 0.70 2ox9B1 ASP 670 H -1.00 0.36 0.19 -0.55 8.40 7.40 2ox9B1 ASP 670 HA -0.59 0.42 0.74 -0.75 4.63 4.45 2ox9B1 ASP 670 HB2 -0.85 0.03 -0.10 -0.04 2.71 1.74 2ox9B1 ASP 670 HB3 -2.81 -0.02 -0.28 -0.04 2.70 -0.44 2ox9B1 SER 671 H -0.34 0.12 -0.07 -0.55 8.46 7.63 2ox9B1 SER 671 HA -0.20 0.05 0.34 -0.75 4.49 3.93 2ox9B1 SER 671 HB2 -0.14 0.00 0.05 -0.04 3.95 3.82 2ox9B1 SER 671 HB3 -0.11 0.06 -0.04 -0.04 3.93 3.80 2ox9B1 GLU 672 H -0.15 0.06 -0.22 -0.55 8.60 7.74 2ox9B1 GLU 672 HA -0.08 0.05 0.36 -0.75 4.29 3.87 2ox9B1 GLU 672 HB2 -0.07 -0.02 0.05 -0.04 2.09 2.01 2ox9B1 GLU 672 HB3 -0.10 0.01 0.05 -0.04 1.99 1.91 2ox9B1 GLU 672 HG2 -0.06 0.04 -0.25 -0.04 2.34 2.03 2ox9B1 GLU 672 HG3 -0.04 -0.02 -0.00 -0.04 2.34 2.23 2ox9B1 GLN 673 H -0.16 0.13 -0.24 -0.55 8.47 7.66 2ox9B1 GLN 673 HA -0.09 0.14 0.83 -0.75 4.36 4.49 2ox9B1 GLN 673 HB2 -0.07 -0.01 -0.14 -0.04 2.15 1.89 2ox9B1 GLN 673 HB3 -0.09 -0.02 0.10 -0.04 2.02 1.97 2ox9B1 GLN 673 HG2 -0.07 0.13 -0.17 -0.04 2.40 2.25 2ox9B1 GLN 673 HG3 -0.05 -0.01 0.03 -0.04 2.39 2.32 2ox9B1 GLN 673 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.84 2ox9B1 GLN 673 HE22 -0.04 0.09 -0.06 -0.04 7.69 7.64 2ox9B1 GLU 674 H -0.11 0.13 0.05 -0.55 8.60 8.12 2ox9B1 GLU 674 HA -0.21 0.02 0.37 -0.75 4.29 3.72 2ox9B1 GLU 674 HB2 -0.09 0.05 0.12 -0.04 2.09 2.13 2ox9B1 GLU 674 HB3 -0.07 -0.01 0.09 -0.04 1.99 1.97 2ox9B1 GLU 674 HG2 -0.05 0.01 -0.03 -0.04 2.34 2.24 2ox9B1 GLU 674 HG3 -0.05 0.01 -0.18 -0.04 2.34 2.08 2ox9B1 SER 675 H -0.25 0.06 0.15 -0.55 8.46 7.87 2ox9B1 SER 675 HA 0.06 -0.05 0.35 -0.75 4.49 4.08 2ox9B1 SER 675 HB2 -0.02 0.34 0.21 -0.04 3.95 4.44 2ox9B1 SER 675 HB3 0.03 -0.03 0.15 -0.04 3.93 4.04 2ox9B1 GLU 676 H -0.22 0.61 -0.28 -0.55 8.60 8.16 2ox9B1 GLU 676 HA 0.03 0.15 0.93 -0.75 4.29 4.64 2ox9B1 GLU 676 HB2 -0.05 0.02 -0.01 -0.04 2.09 2.02 2ox9B1 GLU 676 HB3 -0.10 0.02 0.21 -0.04 1.99 2.08 2ox9B1 GLU 676 HG2 -0.02 -0.00 -0.13 -0.04 2.34 2.14 2ox9B1 GLU 676 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 2ox9B1 TRP 677 H 0.32 0.21 -0.03 -0.55 7.97 7.92 2ox9B1 TRP 677 HA -0.03 0.17 0.52 -0.75 4.62 4.53 2ox9B1 TRP 677 HB2 0.13 0.02 0.05 -0.04 3.23 3.39 2ox9B1 TRP 677 HB3 0.01 -0.02 -0.12 -0.04 3.23 3.05 2ox9B1 TRP 677 HD1 0.02 0.19 -0.11 -0.04 7.22 7.28 2ox9B1 TRP 677 HE1 -0.14 0.03 -0.04 -0.04 10.20 10.01 2ox9B1 TRP 677 HE3 0.01 0.04 -0.34 -0.04 7.59 7.26 2ox9B1 TRP 677 HZ2 0.01 0.04 -0.04 -0.04 7.44 7.41 2ox9B1 TRP 677 HZ3 0.08 0.10 -0.32 -0.04 7.13 6.95 2ox9B1 TRP 677 HH2 0.18 -0.11 -0.45 -0.04 7.19 6.77 2ox9B1 LYS 678 H -0.01 0.45 0.35 -0.55 8.42 8.65 2ox9B1 LYS 678 HA -0.16 0.08 0.72 -0.75 4.32 4.21 2ox9B1 LYS 678 HB2 -0.05 -0.05 -0.06 -0.04 1.87 1.68 2ox9B1 LYS 678 HB3 -0.01 0.09 -0.29 -0.04 1.79 1.54 2ox9B1 LYS 678 HG2 0.01 -0.03 -0.20 -0.04 1.46 1.20 2ox9B1 LYS 678 HG3 -0.01 -0.05 -0.93 -0.04 1.46 0.43 2ox9B1 LYS 678 HD2 -0.04 -0.07 -0.09 -0.04 1.69 1.45 2ox9B1 LYS 678 HD3 -0.00 0.13 -0.09 -0.04 1.68 1.68 2ox9B1 LYS 678 HE2 0.01 -0.00 -0.06 -0.04 2.99 2.89 2ox9B1 LYS 678 HE3 -0.02 -0.00 -0.14 -0.04 2.99 2.79 2ox9B1 TRP 679 H -0.08 0.70 0.20 -0.55 7.97 8.25 2ox9B1 TRP 679 HA -0.11 0.33 0.81 -0.75 4.62 4.90 2ox9B1 TRP 679 HB2 -0.62 -0.12 0.11 -0.04 3.23 2.57 2ox9B1 TRP 679 HB3 -1.49 0.00 0.19 -0.04 3.23 1.90 2ox9B1 TRP 679 HD1 -0.10 0.13 -0.14 -0.04 7.22 7.07 2ox9B1 TRP 679 HE1 0.09 -0.05 -0.06 -0.04 10.20 10.15 2ox9B1 TRP 679 HE3 0.08 0.29 -0.08 -0.04 7.59 7.84 2ox9B1 TRP 679 HZ2 0.27 0.24 -0.00 -0.04 7.44 7.90 2ox9B1 TRP 679 HZ3 -0.14 0.06 -0.11 -0.04 7.13 6.90 2ox9B1 TRP 679 HH2 -0.46 0.05 -0.03 -0.04 7.19 6.71 2ox9B1 LEU 680 H 0.24 0.40 0.26 -0.55 8.37 8.73 2ox9B1 LEU 680 HA 0.13 0.08 0.34 -0.75 4.35 4.15 2ox9B1 LEU 680 HB2 0.56 0.02 0.11 -0.04 1.64 2.29 2ox9B1 LEU 680 HB3 0.23 0.03 0.09 -0.04 1.64 1.95 2ox9B1 LEU 680 HG 0.46 0.06 0.06 -0.04 1.64 2.17 2ox9B1 LEU 680 HD13 0.17 -0.01 0.05 -0.04 0.93 1.11 2ox9B1 LEU 680 HD23 0.27 0.00 -0.06 -0.04 0.89 1.06 2ox9B1 ASP 681 H -0.25 0.02 -0.40 -0.55 8.40 7.22 2ox9B1 ASP 681 HA 0.08 0.17 0.53 -0.75 4.63 4.67 2ox9B1 ASP 681 HB2 0.06 0.05 0.13 -0.04 2.71 2.91 2ox9B1 ASP 681 HB3 0.18 0.01 0.05 -0.04 2.70 2.90 2ox9B1 GLY 682 H 0.01 0.57 -0.42 -0.55 8.43 8.04 2ox9B1 GLY 682 HA2 0.02 0.03 0.23 -0.51 4.01 3.78 2ox9B1 GLY 682 HA3 0.02 0.15 0.68 -0.51 4.01 4.35 2ox9B1 SER 683 H 0.03 -0.06 -0.34 -0.55 8.46 7.55 2ox9B1 SER 683 HA 0.08 0.15 0.43 -0.75 4.49 4.40 2ox9B1 SER 683 HB2 0.20 -0.14 0.07 -0.04 3.95 4.03 2ox9B1 SER 683 HB3 0.16 0.11 0.04 -0.04 3.93 4.19 2ox9B1 PRO 684 HA 0.05 0.18 0.59 -0.51 4.44 4.75 2ox9B1 PRO 684 HB2 0.11 -0.00 -0.04 -0.04 2.28 2.31 2ox9B1 PRO 684 HB3 0.08 0.06 0.12 -0.04 2.02 2.24 2ox9B1 PRO 684 HG2 0.06 0.01 0.08 -0.04 2.03 2.14 2ox9B1 PRO 684 HG3 0.05 0.11 0.09 -0.04 2.03 2.24 2ox9B1 PRO 684 HD2 0.10 0.05 0.19 -0.04 3.68 3.98 2ox9B1 PRO 684 HD3 0.07 0.19 0.27 -0.04 3.65 4.15 2ox9B1 VAL 685 H 0.08 0.31 0.18 -0.55 8.24 8.27 2ox9B1 VAL 685 HA 0.29 0.01 0.48 -0.75 4.13 4.15 2ox9B1 VAL 685 HB 0.17 0.01 0.08 -0.04 2.12 2.34 2ox9B1 VAL 685 HG13 0.23 0.00 -0.29 -0.04 0.97 0.88 2ox9B1 VAL 685 HG23 -0.17 0.06 -0.22 -0.04 0.95 0.58 2ox9B1 ASP 686 H 0.44 0.09 0.12 -0.55 8.40 8.50 2ox9B1 ASP 686 HA 0.17 0.18 0.77 -0.75 4.63 5.00 2ox9B1 ASP 686 HB2 0.20 0.07 0.02 -0.04 2.71 2.96 2ox9B1 ASP 686 HB3 0.26 -0.16 0.22 -0.04 2.70 2.98 2ox9B1 TYR 687 H 0.41 0.08 0.13 -0.55 8.29 8.36 2ox9B1 TYR 687 HA 0.11 0.08 0.50 -0.75 4.56 4.50 2ox9B1 TYR 687 HB2 0.14 0.03 -0.11 -0.04 3.06 3.08 2ox9B1 TYR 687 HB3 0.27 0.02 -0.03 -0.04 2.98 3.20 2ox9B1 TYR 687 HD2 0.25 0.11 -0.20 -0.04 7.15 7.27 2ox9B1 TYR 687 HE2 0.11 0.02 -0.17 -0.04 6.85 6.77 2ox9B1 LYS 688 H -0.70 0.26 0.18 -0.55 8.42 7.61 2ox9B1 LYS 688 HA -0.71 0.12 0.69 -0.75 4.32 3.66 2ox9B1 LYS 688 HB2 -0.28 -0.08 -0.07 -0.04 1.87 1.40 2ox9B1 LYS 688 HB3 -0.06 0.04 -0.10 -0.04 1.79 1.63 2ox9B1 LYS 688 HG2 -0.08 0.14 -0.16 -0.04 1.46 1.32 2ox9B1 LYS 688 HG3 -0.12 -0.03 -0.01 -0.04 1.46 1.26 2ox9B1 LYS 688 HD2 0.11 -0.04 -0.06 -0.04 1.69 1.66 2ox9B1 LYS 688 HD3 0.16 -0.04 -0.17 -0.04 1.68 1.59 2ox9B1 LYS 688 HE2 0.09 0.42 -0.08 -0.04 2.99 3.37 2ox9B1 LYS 688 HE3 0.05 -0.09 -0.01 -0.04 2.99 2.91 2ox9B1 ASN 689 H -2.81 0.12 -0.00 -0.55 8.53 5.30 2ox9B1 ASN 689 HA -0.74 0.24 0.73 -0.75 4.76 4.24 2ox9B1 ASN 689 HB2 -0.89 -0.03 -0.30 -0.04 2.88 1.61 2ox9B1 ASN 689 HB3 -1.94 0.02 0.04 -0.04 2.79 0.86 2ox9B1 ASN 689 HD21 -0.12 0.04 -0.23 -0.04 7.03 6.68 2ox9B1 ASN 689 HD22 -0.20 0.23 -0.06 -0.04 7.74 7.67 2ox9B1 TRP 690 H -0.44 0.11 -0.03 -0.55 7.97 7.06 2ox9B1 TRP 690 HA -0.15 -0.02 0.51 -0.75 4.62 4.20 2ox9B1 TRP 690 HB2 -0.19 -0.00 0.03 -0.04 3.23 3.02 2ox9B1 TRP 690 HB3 -0.13 0.20 -0.11 -0.04 3.23 3.14 2ox9B1 TRP 690 HD1 -0.20 0.02 -0.02 -0.04 7.22 6.99 2ox9B1 TRP 690 HE1 -0.19 0.04 -0.04 -0.04 10.20 9.97 2ox9B1 TRP 690 HE3 -0.04 0.24 -0.37 -0.04 7.59 7.37 2ox9B1 TRP 690 HZ2 -1.56 0.01 -0.11 -0.04 7.44 5.73 2ox9B1 TRP 690 HZ3 -0.25 -0.12 -0.48 -0.04 7.13 6.23 2ox9B1 TRP 690 HH2 -2.22 -0.04 -0.20 -0.04 7.19 4.69 2ox9B1 LYS 691 H 0.22 0.54 0.26 -0.55 8.42 8.88 2ox9B1 LYS 691 HA 0.01 0.04 0.45 -0.75 4.32 4.07 2ox9B1 LYS 691 HB2 0.08 0.00 -0.00 -0.04 1.87 1.91 2ox9B1 LYS 691 HB3 0.07 -0.03 -0.01 -0.04 1.79 1.78 2ox9B1 LYS 691 HG2 0.02 0.14 -0.07 -0.04 1.46 1.51 2ox9B1 LYS 691 HG3 0.04 -0.03 0.05 -0.04 1.46 1.48 2ox9B1 LYS 691 HD2 0.06 -0.03 -0.06 -0.04 1.69 1.63 2ox9B1 LYS 691 HD3 0.01 -0.02 -0.08 -0.04 1.68 1.56 2ox9B1 LYS 691 HE2 0.01 0.05 -0.02 -0.04 2.99 2.99 2ox9B1 LYS 691 HE3 0.06 -0.02 -0.02 -0.04 2.99 2.98 2ox9B1 ALA 692 H 0.00 0.08 0.13 -0.55 8.40 8.07 2ox9B1 ALA 692 HA -0.01 0.05 0.37 -0.75 4.34 4.00 2ox9B1 ALA 692 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 2ox9B1 GLY 693 H -0.04 0.15 0.18 -0.55 8.43 8.17 2ox9B1 GLY 693 HA2 -0.05 -0.00 0.30 -0.51 4.01 3.75 2ox9B1 GLY 693 HA3 -0.04 0.12 0.62 -0.51 4.01 4.20 2ox9B1 GLN 694 H -0.06 0.59 -0.08 -0.55 8.47 8.37 2ox9B1 GLN 694 HA -0.16 0.02 0.67 -0.75 4.36 4.13 2ox9B1 GLN 694 HB2 0.10 0.15 0.08 -0.04 2.15 2.44 2ox9B1 GLN 694 HB3 -0.04 -0.24 0.16 -0.04 2.02 1.86 2ox9B1 GLN 694 HG2 -0.02 0.12 -0.33 -0.04 2.40 2.13 2ox9B1 GLN 694 HG3 0.02 -0.02 0.02 -0.04 2.39 2.37 2ox9B1 GLN 694 HE21 -0.11 -0.03 -0.04 -0.04 6.97 6.75 2ox9B1 GLN 694 HE22 -0.08 0.07 -0.28 -0.04 7.69 7.36 2ox9B1 PRO 695 HA -0.34 -0.10 0.45 -0.51 4.44 3.94 2ox9B1 PRO 695 HB2 -0.13 -0.01 0.02 -0.04 2.28 2.11 2ox9B1 PRO 695 HB3 -1.35 -0.02 0.05 -0.04 2.02 0.66 2ox9B1 PRO 695 HG2 -0.41 0.08 0.11 -0.04 2.03 1.78 2ox9B1 PRO 695 HG3 -1.13 0.03 0.05 -0.04 2.03 0.94 2ox9B1 PRO 695 HD2 -1.15 0.19 0.42 -0.04 3.68 3.10 2ox9B1 PRO 695 HD3 -3.84 0.03 0.08 -0.04 3.65 -0.12 2ox9B1 ASP 696 H -0.04 0.04 0.22 -0.55 8.40 8.08 2ox9B1 ASP 696 HA 0.01 0.33 0.92 -0.75 4.63 5.14 2ox9B1 ASP 696 HB2 0.22 0.03 0.13 -0.04 2.71 3.05 2ox9B1 ASP 696 HB3 0.03 0.30 0.12 -0.04 2.70 3.11 2ox9B1 ASN 697 H 0.10 -0.02 -0.06 -0.55 8.53 8.01 2ox9B1 ASN 697 HA 0.16 -0.04 0.37 -0.75 4.76 4.50 2ox9B1 ASN 697 HB2 0.09 0.01 -0.08 -0.04 2.88 2.86 2ox9B1 ASN 697 HB3 0.05 0.19 -0.03 -0.04 2.79 2.97 2ox9B1 ASN 697 HD21 -0.01 0.06 -0.08 -0.04 7.03 6.95 2ox9B1 ASN 697 HD22 -0.01 0.07 0.04 -0.04 7.74 7.80 2ox9B1 TRP 698 H 0.31 0.01 -0.28 -0.55 7.97 7.46 2ox9B1 TRP 698 HA -0.00 0.24 0.22 -0.75 4.62 4.33 2ox9B1 TRP 698 HB2 -0.02 -0.01 -0.01 -0.04 3.23 3.15 2ox9B1 TRP 698 HB3 0.00 -0.03 0.02 -0.04 3.23 3.18 2ox9B1 TRP 698 HD1 0.01 -0.04 0.01 -0.04 7.22 7.17 2ox9B1 TRP 698 HE1 0.01 0.00 0.01 -0.04 10.20 10.18 2ox9B1 TRP 698 HE3 -0.02 0.04 -0.03 -0.04 7.59 7.54 2ox9B1 TRP 698 HZ2 -0.00 -0.01 0.01 -0.04 7.44 7.40 2ox9B1 TRP 698 HZ3 -0.02 0.02 0.00 -0.04 7.13 7.10 2ox9B1 TRP 698 HH2 -0.01 0.00 0.01 -0.04 7.19 7.15 2ox9B1 PRO 704 HA -0.02 0.00 0.20 -0.51 4.44 4.11 2ox9B1 PRO 704 HB2 -0.01 -0.07 -0.08 -0.04 2.28 2.08 2ox9B1 PRO 704 HB3 -0.02 0.03 0.06 -0.04 2.02 2.04 2ox9B1 PRO 704 HG2 0.02 -0.01 0.01 -0.04 2.03 2.01 2ox9B1 PRO 704 HG3 0.01 -0.01 0.02 -0.04 2.03 2.01 2ox9B1 PRO 704 HD2 0.00 -0.00 0.09 -0.04 3.68 3.73 2ox9B1 PRO 704 HD3 -0.01 0.03 0.07 -0.04 3.65 3.70 2ox9B1 GLY 705 H 0.01 0.17 0.73 -0.55 8.43 8.80 2ox9B1 GLY 705 HA2 0.03 0.07 0.85 -0.51 4.01 4.45 2ox9B1 GLY 705 HA3 0.03 0.14 0.53 -0.51 4.01 4.20 2ox9B1 GLU 706 H 0.11 0.21 0.03 -0.55 8.60 8.41 2ox9B1 GLU 706 HA 0.18 0.12 0.65 -0.75 4.29 4.48 2ox9B1 GLU 706 HB2 0.22 -0.12 -0.04 -0.04 2.09 2.11 2ox9B1 GLU 706 HB3 0.28 0.02 -0.67 -0.04 1.99 1.58 2ox9B1 GLU 706 HG2 0.23 0.04 -0.35 -0.04 2.34 2.22 2ox9B1 GLU 706 HG3 0.22 -0.15 -0.41 -0.04 2.34 1.95 2ox9B1 ASP 707 H 0.07 0.14 0.09 -0.55 8.40 8.16 2ox9B1 ASP 707 HA -0.09 0.22 0.95 -0.75 4.63 4.96 2ox9B1 ASP 707 HB2 -0.15 0.02 0.03 -0.04 2.71 2.56 2ox9B1 ASP 707 HB3 -0.33 -0.19 -0.08 -0.04 2.70 2.07 2ox9B1 CYS 708 H 0.29 0.36 0.04 -0.55 8.50 8.65 2ox9B1 CYS 708 HA -0.12 0.28 1.10 -0.75 4.58 5.08 2ox9B1 CYS 708 HB2 -0.05 0.01 0.07 -0.04 2.97 2.96 2ox9B1 CYS 708 HB3 -0.89 0.12 0.08 -0.04 2.97 2.24 2ox9B1 ALA 709 H 0.41 0.58 0.29 -0.55 8.40 9.14 2ox9B1 ALA 709 HA 0.48 0.19 0.77 -0.75 4.34 5.03 2ox9B1 ALA 709 HB3 -0.12 -0.02 -0.03 -0.04 1.41 1.20 2ox9B1 GLY 710 H 0.42 0.50 0.39 -0.55 8.43 9.20 2ox9B1 GLY 710 HA2 0.22 0.15 0.81 -0.51 4.01 4.68 2ox9B1 GLY 710 HA3 0.08 0.01 0.16 -0.51 4.01 3.75 2ox9B1 LEU 711 H 0.12 0.65 0.27 -0.55 8.37 8.86 2ox9B1 LEU 711 HA 0.26 0.23 0.58 -0.75 4.35 4.67 2ox9B1 LEU 711 HB2 0.12 -0.08 0.07 -0.04 1.64 1.72 2ox9B1 LEU 711 HB3 0.15 0.06 -0.04 -0.04 1.64 1.77 2ox9B1 LEU 711 HG 0.10 0.06 -0.04 -0.04 1.64 1.72 2ox9B1 LEU 711 HD13 0.07 -0.00 -0.11 -0.04 0.93 0.85 2ox9B1 LEU 711 HD23 0.13 0.01 -0.20 -0.04 0.89 0.79 2ox9B1 ILE 712 H 0.19 0.63 0.14 -0.55 8.25 8.66 2ox9B1 ILE 712 HA 0.15 0.17 0.73 -0.75 4.18 4.48 2ox9B1 ILE 712 HB 0.15 -0.17 0.15 -0.04 1.89 1.99 2ox9B1 ILE 712 HG12 0.19 0.21 -0.18 -0.04 1.49 1.67 2ox9B1 ILE 712 HG13 0.13 0.11 -0.18 -0.04 1.21 1.23 2ox9B1 ILE 712 HG23 0.29 0.00 -0.25 -0.04 0.93 0.93 2ox9B1 ILE 712 HD13 0.08 -0.03 -0.15 -0.04 0.88 0.74 2ox9B1 TYR 713 H 0.20 0.10 0.10 -0.55 8.29 8.14 2ox9B1 TYR 713 HA 0.01 0.04 0.38 -0.75 4.56 4.24 2ox9B1 TYR 713 HB2 0.00 0.05 0.14 -0.04 3.06 3.20 2ox9B1 TYR 713 HB3 0.01 -0.01 0.10 -0.04 2.98 3.04 2ox9B1 TYR 713 HD2 -0.01 -0.01 -0.01 -0.04 7.15 7.08 2ox9B1 TYR 713 HE2 -0.02 0.01 -0.01 -0.04 6.85 6.80 2ox9B1 ALA 714 H -0.54 0.13 0.19 -0.55 8.40 7.63 2ox9B1 ALA 714 HA -0.46 0.03 0.35 -0.75 4.34 3.52 2ox9B1 ALA 714 HB3 -0.65 0.05 0.02 -0.04 1.41 0.79 2ox9B1 GLY 715 H -0.07 0.41 -0.38 -0.55 8.43 7.84 2ox9B1 GLY 715 HA2 0.06 0.01 0.24 -0.51 4.01 3.80 2ox9B1 GLY 715 HA3 0.01 0.04 0.42 -0.51 4.01 3.97 2ox9B1 GLN 716 H -0.02 0.28 -0.40 -0.55 8.47 7.79 2ox9B1 GLN 716 HA -0.16 0.22 0.51 -0.75 4.36 4.17 2ox9B1 GLN 716 HB2 0.03 -0.07 -0.05 -0.04 2.15 2.02 2ox9B1 GLN 716 HB3 -0.06 0.01 -0.08 -0.04 2.02 1.85 2ox9B1 GLN 716 HG2 -0.11 0.05 -0.12 -0.04 2.40 2.17 2ox9B1 GLN 716 HG3 -0.09 0.08 -0.05 -0.04 2.39 2.28 2ox9B1 GLN 716 HE21 0.02 -0.07 0.01 -0.04 6.97 6.89 2ox9B1 GLN 716 HE22 0.03 0.06 -0.03 -0.04 7.69 7.70 2ox9B1 TRP 717 H -0.16 0.49 0.25 -0.55 7.97 8.01 2ox9B1 TRP 717 HA 0.02 0.38 0.96 -0.75 4.62 5.23 2ox9B1 TRP 717 HB2 -0.82 -0.12 -0.14 -0.04 3.23 2.10 2ox9B1 TRP 717 HB3 -0.47 -0.03 -0.07 -0.04 3.23 2.62 2ox9B1 TRP 717 HD1 -0.04 0.15 -0.63 -0.04 7.22 6.66 2ox9B1 TRP 717 HE1 0.07 0.07 -0.10 -0.04 10.20 10.20 2ox9B1 TRP 717 HE3 -2.05 0.02 -0.13 -0.04 7.59 5.39 2ox9B1 TRP 717 HZ2 0.35 0.00 -0.14 -0.04 7.44 7.61 2ox9B1 TRP 717 HZ3 -0.55 0.09 -0.01 -0.04 7.13 6.62 2ox9B1 TRP 717 HH2 0.31 0.33 -0.07 -0.04 7.19 7.72 2ox9B1 ASN 718 H 0.37 0.63 0.34 -0.55 8.53 9.32 2ox9B1 ASN 718 HA 0.29 0.07 0.81 -0.75 4.76 5.18 2ox9B1 ASN 718 HB2 0.03 0.04 -0.11 -0.04 2.88 2.79 2ox9B1 ASN 718 HB3 0.06 0.06 -0.06 -0.04 2.79 2.81 2ox9B1 ASN 718 HD21 -1.19 0.01 -0.14 -0.04 7.03 5.67 2ox9B1 ASN 718 HD22 -2.31 -0.02 -0.23 -0.04 7.74 5.15 2ox9B1 ASP 719 H 0.10 0.05 0.16 -0.55 8.40 8.17 2ox9B1 ASP 719 HA 0.48 0.20 0.65 -0.75 4.63 5.21 2ox9B1 ASP 719 HB2 0.52 0.12 -0.15 -0.04 2.71 3.15 2ox9B1 ASP 719 HB3 0.23 0.03 -0.04 -0.04 2.70 2.88 2ox9B1 PHE 720 H 0.67 0.90 0.28 -0.55 8.34 9.63 2ox9B1 PHE 720 HA 0.22 0.17 0.96 -0.75 4.62 5.21 2ox9B1 PHE 720 HB2 0.56 0.10 -0.06 -0.04 3.15 3.70 2ox9B1 PHE 720 HB3 0.27 0.00 0.02 -0.04 3.06 3.31 2ox9B1 PHE 720 HD2 0.13 0.04 -0.09 -0.04 7.28 7.33 2ox9B1 PHE 720 HE2 0.01 0.03 -0.13 -0.04 7.38 7.25 2ox9B1 PHE 720 HZ -0.02 0.02 -0.16 -0.04 7.32 7.11 2ox9B1 GLN 721 H 0.38 0.19 0.15 -0.55 8.47 8.64 2ox9B1 GLN 721 HA 0.21 0.21 0.62 -0.75 4.36 4.64 2ox9B1 GLN 721 HB2 0.22 0.08 0.13 -0.04 2.15 2.53 2ox9B1 GLN 721 HB3 0.26 -0.02 0.17 -0.04 2.02 2.38 2ox9B1 GLN 721 HG2 0.16 -0.26 -0.05 -0.04 2.40 2.21 2ox9B1 GLN 721 HG3 0.13 0.13 0.09 -0.04 2.39 2.70 2ox9B1 GLN 721 HE21 0.11 0.04 -0.02 -0.04 6.97 7.06 2ox9B1 GLN 721 HE22 0.12 0.04 -0.03 -0.04 7.69 7.78 2ox9B1 CYS 722 H 0.12 0.17 0.25 -0.55 8.50 8.49 2ox9B1 CYS 722 HA 0.07 0.15 0.42 -0.75 4.58 4.46 2ox9B1 CYS 722 HB2 -0.01 0.06 0.10 -0.04 2.97 3.07 2ox9B1 CYS 722 HB3 -0.11 -0.05 0.18 -0.04 2.97 2.95 2ox9B1 ASP 723 H 0.18 0.04 -0.52 -0.55 8.40 7.56 2ox9B1 ASP 723 HA 0.14 0.10 0.77 -0.75 4.63 4.89 2ox9B1 ASP 723 HB2 0.10 0.04 0.12 -0.04 2.71 2.94 2ox9B1 ASP 723 HB3 0.09 -0.01 0.02 -0.04 2.70 2.76 2ox9B1 GLU 724 H 0.41 0.38 -0.23 -0.55 8.60 8.61 2ox9B1 GLU 724 HA 0.18 0.05 0.44 -0.75 4.29 4.21 2ox9B1 GLU 724 HB2 0.30 -0.07 0.11 -0.04 2.09 2.39 2ox9B1 GLU 724 HB3 0.29 0.02 -0.04 -0.04 1.99 2.22 2ox9B1 GLU 724 HG2 -0.01 -0.02 -0.07 -0.04 2.34 2.20 2ox9B1 GLU 724 HG3 -0.07 0.13 -0.18 -0.04 2.34 2.18 2ox9B1 ILE 725 H 0.07 0.13 0.09 -0.55 8.25 8.00 2ox9B1 ILE 725 HA 0.22 0.22 0.49 -0.75 4.18 4.35 2ox9B1 ILE 725 HB 0.02 -0.01 0.10 -0.04 1.89 1.96 2ox9B1 ILE 725 HG12 0.11 -0.00 -0.21 -0.04 1.49 1.35 2ox9B1 ILE 725 HG13 0.09 -0.04 -0.02 -0.04 1.21 1.21 2ox9B1 ILE 725 HG23 0.06 -0.02 -0.32 -0.04 0.93 0.61 2ox9B1 ILE 725 HD13 0.05 0.01 -0.03 -0.04 0.88 0.86 2ox9B1 ASN 726 H 0.16 0.69 0.27 -0.55 8.53 9.10 2ox9B1 ASN 726 HA -0.35 0.14 0.88 -0.75 4.76 4.67 2ox9B1 ASN 726 HB2 -2.22 -0.05 -0.04 -0.04 2.88 0.53 2ox9B1 ASN 726 HB3 -0.94 0.22 -0.03 -0.04 2.79 2.00 2ox9B1 ASN 726 HD21 -1.75 -0.07 -0.22 -0.04 7.03 4.94 2ox9B1 ASN 726 HD22 -3.36 -0.00 -0.23 -0.04 7.74 4.10 2ox9B1 ASN 727 H -0.44 0.32 0.21 -0.55 8.53 8.07 2ox9B1 ASN 727 HA -0.31 0.35 0.64 -0.75 4.76 4.69 2ox9B1 ASN 727 HB2 -1.14 0.08 0.02 -0.04 2.88 1.81 2ox9B1 ASN 727 HB3 -0.67 0.03 0.13 -0.04 2.79 2.24 2ox9B1 ASN 727 HD21 -0.22 -0.06 -0.11 -0.04 7.03 6.60 2ox9B1 ASN 727 HD22 -0.34 0.27 -0.20 -0.04 7.74 7.43 2ox9B1 PHE 728 H -0.70 0.27 0.27 -0.55 8.34 7.63 2ox9B1 PHE 728 HA 0.11 0.07 0.76 -0.75 4.62 4.81 2ox9B1 PHE 728 HB2 0.13 -0.02 0.05 -0.04 3.15 3.26 2ox9B1 PHE 728 HB3 0.32 0.07 -0.18 -0.04 3.06 3.22 2ox9B1 PHE 728 HD2 0.03 0.08 -0.32 -0.04 7.28 7.02 2ox9B1 PHE 728 HE2 -0.15 -0.01 -0.20 -0.04 7.38 6.98 2ox9B1 PHE 728 HZ -1.77 -0.00 -0.09 -0.04 7.32 5.41 2ox9B1 ILE 729 H 0.30 0.37 0.24 -0.55 8.25 8.60 2ox9B1 ILE 729 HA -0.19 0.52 1.24 -0.75 4.18 4.99 2ox9B1 ILE 729 HB 0.01 -0.10 0.14 -0.04 1.89 1.90 2ox9B1 ILE 729 HG12 -0.25 0.11 -0.16 -0.04 1.49 1.14 2ox9B1 ILE 729 HG13 0.13 -0.10 -0.37 -0.04 1.21 0.83 2ox9B1 ILE 729 HG23 -0.48 0.01 -0.16 -0.04 0.93 0.27 2ox9B1 ILE 729 HD13 -0.07 -0.00 -0.12 -0.04 0.88 0.65 2ox9B1 CYS 730 H -0.09 0.48 0.36 -0.55 8.50 8.70 2ox9B1 CYS 730 HA 0.04 0.14 0.78 -0.75 4.58 4.78 2ox9B1 CYS 730 HB2 -0.18 -0.01 0.05 -0.04 2.97 2.80 2ox9B1 CYS 730 HB3 0.19 0.07 -0.08 -0.04 2.97 3.11 2ox9B1 GLU 731 H -0.27 0.58 0.32 -0.55 8.60 8.68 2ox9B1 GLU 731 HA -0.24 0.40 1.14 -0.75 4.29 4.84 2ox9B1 GLU 731 HB2 -0.16 -0.09 -0.09 -0.04 2.09 1.71 2ox9B1 GLU 731 HB3 -0.51 -0.02 0.08 -0.04 1.99 1.50 2ox9B1 GLU 731 HG2 -0.43 0.07 -0.03 -0.04 2.34 1.91 2ox9B1 GLU 731 HG3 -1.10 0.05 0.03 -0.04 2.34 1.27 2ox9B1 LYS 732 H -0.25 0.54 0.38 -0.55 8.42 8.53 2ox9B1 LYS 732 HA -0.22 0.01 0.54 -0.75 4.32 3.89 2ox9B1 LYS 732 HB2 -0.17 0.08 0.24 -0.04 1.87 1.97 2ox9B1 LYS 732 HB3 -0.15 0.03 0.01 -0.04 1.79 1.64 2ox9B1 LYS 732 HG2 -0.19 -0.10 -0.20 -0.04 1.46 0.94 2ox9B1 LYS 732 HG3 -0.29 0.05 -0.24 -0.04 1.46 0.93 2ox9B1 LYS 732 HD2 -0.32 0.07 -0.02 -0.04 1.69 1.38 2ox9B1 LYS 732 HD3 -0.37 0.07 -0.23 -0.04 1.68 1.10 2ox9B1 LYS 732 HE2 -1.92 -0.09 -0.12 -0.04 2.99 0.81 2ox9B1 LYS 732 HE3 -0.69 -0.04 -0.07 -0.04 2.99 2.15 2ox9B1 GLU 733 H -0.11 0.13 0.20 -0.55 8.60 8.27 2ox9B1 GLU 733 HA -0.10 0.08 0.66 -0.75 4.29 4.18 2ox9B1 GLU 733 HB2 -0.08 0.01 0.06 -0.04 2.09 2.04 2ox9B1 GLU 733 HB3 -0.07 0.08 0.13 -0.04 1.99 2.10 2ox9B1 GLU 733 HG2 -0.04 0.00 0.07 -0.04 2.34 2.34 2ox9B1 GLU 733 HG3 -0.04 -0.02 0.09 -0.04 2.34 2.32 2ox9B1 ARG 734 H -0.09 0.44 0.25 -0.55 8.46 8.51 2ox9B1 ARG 734 HA -0.12 0.06 0.44 -0.75 4.34 3.97 2ox9B1 ARG 734 HB2 -0.07 -0.05 -0.27 -0.04 1.90 1.47 2ox9B1 ARG 734 HB3 -0.07 -0.06 -0.03 -0.04 1.80 1.60 2ox9B1 ARG 734 HG2 -0.06 0.19 -0.11 -0.04 1.67 1.65 2ox9B1 ARG 734 HG3 -0.06 0.00 -0.05 -0.04 1.67 1.53 2ox9B1 ARG 734 HD2 -0.02 0.09 -0.07 -0.04 3.22 3.18 2ox9B1 ARG 734 HD3 -0.03 -0.01 -0.12 -0.04 3.22 3.01 2ox9B1 GLU 735 H -0.12 0.15 0.14 -0.55 8.60 8.23 2ox9B1 GLU 735 HA -0.08 0.12 0.81 -0.75 4.29 4.39 2ox9B1 GLU 735 HB2 -0.12 0.05 0.04 -0.04 2.09 2.02 2ox9B1 GLU 735 HB3 -0.08 -0.07 0.09 -0.04 1.99 1.89 2ox9B1 GLU 735 HG2 -0.14 0.12 -0.10 -0.04 2.34 2.18 2ox9B1 GLU 735 HG3 -0.12 -0.01 -0.00 -0.04 2.34 2.16 2ox9B1 ALA 736 H -0.06 0.04 0.09 -0.55 8.40 7.93 2ox9B1 ALA 736 HA -0.04 0.01 0.33 -0.75 4.34 3.89 2ox9B1 ALA 736 HB3 -0.04 -0.00 0.04 -0.04 1.41 1.37 2ox9B1 VAL 737 H -0.03 0.03 0.13 -0.55 8.24 7.81 2ox9B1 VAL 737 HA -0.03 0.14 0.42 -0.75 4.13 3.90 2ox9B1 VAL 737 HB -0.02 -0.07 0.12 -0.04 2.12 2.11 2ox9B1 VAL 737 HG13 -0.02 0.05 -0.07 -0.04 0.97 0.89 2ox9B1 VAL 737 HG23 -0.02 -0.01 0.07 -0.04 0.95 0.95 2ox9B1 PRO 738 HA -0.04 0.09 0.18 -0.51 4.44 4.16 2ox9B1 PRO 738 HB2 -0.04 -0.01 0.05 -0.04 2.28 2.24 2ox9B1 PRO 738 HB3 -0.05 0.05 0.05 -0.04 2.02 2.02 2ox9B1 PRO 738 HG2 -0.03 -0.01 0.02 -0.04 2.03 1.97 2ox9B1 PRO 738 HG3 -0.05 0.05 0.03 -0.04 2.03 2.02 2ox9B1 PRO 738 HD2 -0.03 0.06 0.16 -0.04 3.68 3.82 2ox9B1 PRO 738 HD3 -0.05 0.24 0.14 -0.04 3.65 3.94