============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 4 1.000 -10.502 6.582 18.451 -99.200 -91.000 HIS 5 0.900 -4.090 2.691 22.831 -99.200 -91.000 TYR 6 0.840 -12.427 3.715 23.994 -99.200 -91.000 HIS 24 0.900 -2.294 13.318 12.469 -99.200 -91.000 TYR 50 0.840 -0.539 17.604 15.783 -99.200 -91.000 TYR 68 0.840 4.772 21.966 31.384 -99.200 -91.000 PHE 83 1.000 -1.093 26.856 9.660 -99.200 -91.000 PHE 86 1.000 5.616 23.081 10.581 -99.200 -91.000 TYR 89 0.840 4.050 27.735 21.678 -99.200 -91.000 TYR 96 0.840 17.915 29.283 7.605 -99.200 -91.000 TYR 102 0.840 20.542 20.365 7.463 -99.200 -91.000 TYR 107 0.840 8.737 13.328 16.119 -99.200 -91.000 PHE 135 1.000 5.336 17.052 6.823 -99.200 -91.000 TYR 140 0.840 14.644 16.967 -1.782 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3inoA1 GLY 593 HA2 0.02 -0.03 0.12 -0.51 4.01 3.62 3inoA1 GLY 593 HA3 0.02 -0.06 0.17 -0.51 4.01 3.63 3inoA1 SER 594 H 0.06 0.12 0.08 -0.55 8.46 8.17 3inoA1 SER 594 HA 0.05 0.12 0.93 -0.75 4.49 4.84 3inoA1 SER 594 HB2 0.10 0.03 -0.00 -0.04 3.95 4.04 3inoA1 SER 594 HB3 0.11 -0.04 0.11 -0.04 3.93 4.07 3inoA1 ARG 595 H -0.04 0.16 0.15 -0.55 8.46 8.19 3inoA1 ARG 595 HA -0.14 0.05 0.46 -0.75 4.34 3.96 3inoA1 ARG 595 HB2 -0.23 0.05 0.11 -0.04 1.90 1.80 3inoA1 ARG 595 HB3 -0.54 -0.03 0.09 -0.04 1.80 1.28 3inoA1 ARG 595 HG2 -1.08 -0.01 -0.22 -0.04 1.67 0.32 3inoA1 ARG 595 HG3 -0.32 -0.02 0.05 -0.04 1.67 1.33 3inoA1 ARG 595 HD2 -0.24 0.04 -0.00 -0.04 3.22 2.97 3inoA1 ARG 595 HD3 -0.57 -0.01 -0.04 -0.04 3.22 2.55 3inoA1 PHE 596 H 0.05 0.06 -0.09 -0.55 8.34 7.81 3inoA1 PHE 596 HA -0.15 0.21 1.12 -0.75 4.62 5.05 3inoA1 PHE 596 HB2 -0.42 -0.05 -0.04 -0.04 3.15 2.60 3inoA1 PHE 596 HB3 -0.38 0.08 0.15 -0.04 3.06 2.87 3inoA1 PHE 596 HD2 -0.05 0.06 -0.01 -0.04 7.28 7.25 3inoA1 PHE 596 HE2 -0.01 -0.02 -0.11 -0.04 7.38 7.20 3inoA1 PHE 596 HZ -0.01 -0.10 -0.21 -0.04 7.32 6.95 3inoA1 HIS 597 H -0.05 0.53 0.08 -0.55 8.41 8.43 3inoA1 HIS 597 HA 0.07 0.18 0.73 -0.75 4.63 4.85 3inoA1 HIS 597 HB2 -0.02 -0.12 -0.12 -0.04 3.26 2.95 3inoA1 HIS 597 HB3 0.02 0.09 -0.07 -0.04 3.20 3.20 3inoA1 HIS 597 HD2 0.05 0.14 -0.42 -0.04 6.97 6.70 3inoA1 HIS 597 HE1 0.02 0.04 -0.21 -0.04 7.75 7.55 3inoA1 TYR 598 H 0.23 0.24 0.12 -0.55 8.29 8.32 3inoA1 TYR 598 HA 0.06 0.18 0.53 -0.75 4.56 4.57 3inoA1 TYR 598 HB2 0.06 0.03 0.00 -0.04 3.06 3.11 3inoA1 TYR 598 HB3 0.04 -0.07 -0.14 -0.04 2.98 2.77 3inoA1 TYR 598 HD2 0.07 -0.00 -0.44 -0.04 7.15 6.74 3inoA1 TYR 598 HE2 0.11 0.02 -0.10 -0.04 6.85 6.84 3inoA1 ASP 599 H 0.10 0.57 0.22 -0.55 8.40 8.74 3inoA1 ASP 599 HA 0.06 0.22 0.69 -0.75 4.63 4.84 3inoA1 ASP 599 HB2 0.03 -0.03 0.21 -0.04 2.71 2.88 3inoA1 ASP 599 HB3 0.02 0.10 0.08 -0.04 2.70 2.86 3inoA1 ARG 600 H 0.03 0.21 0.16 -0.55 8.46 8.31 3inoA1 ARG 600 HA 0.03 0.14 0.32 -0.75 4.34 4.08 3inoA1 ARG 600 HB2 0.02 0.06 0.12 -0.04 1.90 2.06 3inoA1 ARG 600 HB3 0.02 0.03 0.13 -0.04 1.80 1.94 3inoA1 ARG 600 HG2 0.02 -0.11 0.11 -0.04 1.67 1.65 3inoA1 ARG 600 HG3 0.02 0.05 -0.20 -0.04 1.67 1.50 3inoA1 ARG 600 HD2 0.01 0.03 0.01 -0.04 3.22 3.22 3inoA1 ARG 600 HD3 0.01 0.02 0.03 -0.04 3.22 3.23 3inoA1 ASN 601 H 0.04 -0.03 -0.35 -0.55 8.53 7.64 3inoA1 ASN 601 HA 0.02 0.30 0.80 -0.75 4.76 5.13 3inoA1 ASN 601 HB2 0.03 -0.06 0.00 -0.04 2.88 2.81 3inoA1 ASN 601 HB3 0.02 0.06 0.11 -0.04 2.79 2.95 3inoA1 ASN 601 HD21 0.01 0.04 -0.03 -0.04 7.03 7.01 3inoA1 ASN 601 HD22 0.01 -0.00 -0.02 -0.04 7.74 7.69 3inoA1 ASN 602 H 0.07 0.50 -0.44 -0.55 8.53 8.11 3inoA1 ASN 602 HA 0.13 0.00 0.19 -0.75 4.76 4.32 3inoA1 ASN 602 HB2 0.01 0.00 -0.18 -0.04 2.88 2.67 3inoA1 ASN 602 HB3 -0.04 0.00 0.16 -0.04 2.79 2.87 3inoA1 ASN 602 HD21 -0.01 -0.00 -0.06 -0.04 7.03 6.91 3inoA1 ASN 602 HD22 -0.01 0.01 -0.11 -0.04 7.74 7.59 3inoA1 ILE 603 H 0.11 -0.05 -0.34 -0.55 8.25 7.42 3inoA1 ILE 603 HA 0.12 0.21 0.80 -0.75 4.18 4.56 3inoA1 ILE 603 HB 0.03 -0.14 0.01 -0.04 1.89 1.75 3inoA1 ILE 603 HG12 0.04 -0.03 -0.22 -0.04 1.49 1.23 3inoA1 ILE 603 HG13 0.02 0.02 -0.05 -0.04 1.21 1.16 3inoA1 ILE 603 HG23 -0.01 0.06 -0.06 -0.04 0.93 0.88 3inoA1 ILE 603 HD13 0.04 0.05 -0.08 -0.04 0.88 0.84 3inoA1 ALA 604 H -0.02 0.17 0.08 -0.55 8.40 8.09 3inoA1 ALA 604 HA -0.56 0.15 0.54 -0.75 4.34 3.71 3inoA1 ALA 604 HB3 -0.58 0.01 0.06 -0.04 1.41 0.86 3inoA1 VAL 605 H -0.19 0.51 0.42 -0.55 8.24 8.43 3inoA1 VAL 605 HA -0.11 0.26 0.96 -0.75 4.13 4.49 3inoA1 VAL 605 HB -0.03 -0.09 0.07 -0.04 2.12 2.03 3inoA1 VAL 605 HG13 -0.03 0.03 -0.23 -0.04 0.97 0.70 3inoA1 VAL 605 HG23 0.00 -0.00 -0.20 -0.04 0.95 0.71 3inoA1 GLY 606 H -0.16 0.30 0.34 -0.55 8.43 8.37 3inoA1 GLY 606 HA2 -0.09 0.11 0.58 -0.51 4.01 4.10 3inoA1 GLY 606 HA3 -0.07 0.05 0.32 -0.51 4.01 3.81 3inoA1 ALA 607 H -0.28 0.37 0.22 -0.55 8.40 8.16 3inoA1 ALA 607 HA -0.70 0.04 0.44 -0.75 4.34 3.37 3inoA1 ALA 607 HB3 0.04 0.06 0.09 -0.04 1.41 1.56 3inoA1 ASP 608 H -0.08 0.26 0.14 -0.55 8.40 8.17 3inoA1 ASP 608 HA 0.09 0.10 0.51 -0.75 4.63 4.58 3inoA1 ASP 608 HB2 0.03 0.00 0.12 -0.04 2.71 2.82 3inoA1 ASP 608 HB3 0.05 -0.08 0.08 -0.04 2.70 2.71 3inoA1 GLU 609 H 0.04 0.19 0.18 -0.55 8.60 8.47 3inoA1 GLU 609 HA 0.02 0.09 0.28 -0.75 4.29 3.93 3inoA1 GLU 609 HB2 0.03 -0.01 0.14 -0.04 2.09 2.21 3inoA1 GLU 609 HB3 0.03 0.05 0.05 -0.04 1.99 2.08 3inoA1 GLU 609 HG2 0.03 0.02 0.06 -0.04 2.34 2.42 3inoA1 GLU 609 HG3 0.04 -0.01 0.12 -0.04 2.34 2.45 3inoA1 SER 610 H 0.02 0.08 -0.22 -0.55 8.46 7.79 3inoA1 SER 610 HA 0.02 0.09 0.30 -0.75 4.49 4.15 3inoA1 SER 610 HB2 0.01 0.07 0.02 -0.04 3.95 4.01 3inoA1 SER 610 HB3 0.01 0.03 0.07 -0.04 3.93 4.01 3inoA1 VAL 611 H 0.00 0.15 -0.25 -0.55 8.24 7.59 3inoA1 VAL 611 HA 0.00 0.06 0.37 -0.75 4.13 3.81 3inoA1 VAL 611 HB -0.02 0.10 0.08 -0.04 2.12 2.23 3inoA1 VAL 611 HG13 -0.05 0.01 -0.15 -0.04 0.97 0.74 3inoA1 VAL 611 HG23 -0.06 0.02 0.07 -0.04 0.95 0.94 3inoA1 VAL 612 H 0.03 0.36 -0.19 -0.55 8.24 7.89 3inoA1 VAL 612 HA 0.14 0.02 0.39 -0.75 4.13 3.93 3inoA1 VAL 612 HB 0.04 0.07 0.02 -0.04 2.12 2.21 3inoA1 VAL 612 HG13 0.07 -0.01 -0.18 -0.04 0.97 0.81 3inoA1 VAL 612 HG23 0.03 0.02 -0.13 -0.04 0.95 0.83 3inoA1 LYS 613 H 0.05 0.57 -0.12 -0.55 8.42 8.36 3inoA1 LYS 613 HA 0.07 0.05 0.28 -0.75 4.32 3.97 3inoA1 LYS 613 HB2 0.03 -0.01 0.11 -0.04 1.87 1.96 3inoA1 LYS 613 HB3 0.03 0.01 -0.03 -0.04 1.79 1.76 3inoA1 LYS 613 HG2 0.00 0.30 0.07 -0.04 1.46 1.79 3inoA1 LYS 613 HG3 0.02 -0.04 0.00 -0.04 1.46 1.40 3inoA1 LYS 613 HD2 0.02 -0.10 -0.15 -0.04 1.69 1.42 3inoA1 LYS 613 HD3 0.01 0.00 -0.03 -0.04 1.68 1.62 3inoA1 LYS 613 HE2 0.02 -0.11 -0.02 -0.04 2.99 2.83 3inoA1 LYS 613 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 3inoA1 GLU 614 H 0.05 0.59 -0.07 -0.55 8.60 8.62 3inoA1 GLU 614 HA 0.05 0.02 0.45 -0.75 4.29 4.05 3inoA1 GLU 614 HB2 0.02 -0.02 0.13 -0.04 2.09 2.18 3inoA1 GLU 614 HB3 0.03 0.08 0.16 -0.04 1.99 2.22 3inoA1 GLU 614 HG2 0.01 -0.04 -0.02 -0.04 2.34 2.25 3inoA1 GLU 614 HG3 0.02 -0.00 -0.23 -0.04 2.34 2.09 3inoA1 ALA 615 H 0.10 0.44 -0.32 -0.55 8.40 8.08 3inoA1 ALA 615 HA 0.01 -0.01 0.44 -0.75 4.34 4.03 3inoA1 ALA 615 HB3 0.04 -0.02 0.13 -0.04 1.41 1.52 3inoA1 HIS 616 H 0.25 0.47 -0.37 -0.55 8.41 8.21 3inoA1 HIS 616 HA 0.05 0.18 0.98 -0.75 4.63 5.08 3inoA1 HIS 616 HB2 0.08 0.13 0.08 -0.04 3.26 3.51 3inoA1 HIS 616 HB3 0.07 -0.06 0.09 -0.04 3.20 3.26 3inoA1 HIS 616 HD2 0.06 -0.04 -0.14 -0.04 6.97 6.80 3inoA1 HIS 616 HE1 0.11 -0.07 -0.14 -0.04 7.75 7.60 3inoA1 ARG 617 H 0.07 0.39 -0.17 -0.55 8.46 8.20 3inoA1 ARG 617 HA 0.08 0.07 0.08 -0.75 4.34 3.82 3inoA1 ARG 617 HB2 0.05 0.03 0.15 -0.04 1.90 2.10 3inoA1 ARG 617 HB3 0.04 0.01 0.16 -0.04 1.80 1.97 3inoA1 ARG 617 HG2 0.03 -0.03 -0.08 -0.04 1.67 1.55 3inoA1 ARG 617 HG3 0.03 -0.02 0.05 -0.04 1.67 1.68 3inoA1 ARG 617 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.15 3inoA1 ARG 617 HD3 0.02 -0.03 0.01 -0.04 3.22 3.17 3inoA1 GLU 618 H 0.04 0.12 -0.26 -0.55 8.60 7.96 3inoA1 GLU 618 HA 0.04 0.14 0.82 -0.75 4.29 4.54 3inoA1 GLU 618 HB2 0.02 -0.00 -0.01 -0.04 2.09 2.06 3inoA1 GLU 618 HB3 0.02 0.00 0.15 -0.04 1.99 2.12 3inoA1 GLU 618 HG2 0.01 -0.07 -0.17 -0.04 2.34 2.07 3inoA1 GLU 618 HG3 0.02 0.05 -0.03 -0.04 2.34 2.34 3inoA1 VAL 619 H 0.06 0.25 0.20 -0.55 8.24 8.20 3inoA1 VAL 619 HA 0.03 0.12 0.91 -0.75 4.13 4.43 3inoA1 VAL 619 HB 0.13 -0.00 0.07 -0.04 2.12 2.27 3inoA1 VAL 619 HG13 0.00 -0.05 -0.17 -0.04 0.97 0.71 3inoA1 VAL 619 HG23 0.18 0.04 -0.16 -0.04 0.95 0.97 3inoA1 ILE 620 H 0.00 0.45 0.42 -0.55 8.25 8.58 3inoA1 ILE 620 HA 0.01 0.00 0.55 -0.75 4.18 3.99 3inoA1 ILE 620 HB 0.00 0.03 -0.01 -0.04 1.89 1.87 3inoA1 ILE 620 HG12 0.00 -0.06 0.05 -0.04 1.49 1.45 3inoA1 ILE 620 HG13 -0.00 0.00 -0.06 -0.04 1.21 1.11 3inoA1 ILE 620 HG23 0.00 -0.02 -0.10 -0.04 0.93 0.77 3inoA1 ILE 620 HD13 0.01 0.00 -0.12 -0.04 0.88 0.73 3inoA1 ASN 621 H -0.00 0.42 0.21 -0.55 8.53 8.62 3inoA1 ASN 621 HA 0.02 0.19 0.68 -0.75 4.76 4.90 3inoA1 ASN 621 HB2 0.00 0.09 -0.11 -0.04 2.88 2.81 3inoA1 ASN 621 HB3 0.01 -0.09 0.07 -0.04 2.79 2.73 3inoA1 ASN 621 HD21 0.00 0.01 -0.10 -0.04 7.03 6.90 3inoA1 ASN 621 HD22 -0.01 -0.02 -0.09 -0.04 7.74 7.58 3inoA1 SER 622 H 0.04 0.28 0.16 -0.55 8.46 8.39 3inoA1 SER 622 HA -0.12 0.00 1.02 -0.75 4.49 4.64 3inoA1 SER 622 HB2 0.14 0.00 0.06 -0.04 3.95 4.11 3inoA1 SER 622 HB3 0.18 0.00 0.06 -0.04 3.93 4.13 3inoA1 SER 623 H -0.09 0.75 0.31 -0.55 8.46 8.89 3inoA1 SER 623 HA 0.06 -0.02 0.64 -0.75 4.49 4.41 3inoA1 SER 623 HB2 0.04 0.11 0.18 -0.04 3.95 4.24 3inoA1 SER 623 HB3 0.02 0.09 -0.07 -0.04 3.93 3.93 3inoA1 THR 624 H 0.08 0.28 0.12 -0.55 8.28 8.21 3inoA1 THR 624 HA 0.22 0.13 0.44 -0.75 4.39 4.43 3inoA1 THR 624 HB 0.12 0.10 0.14 -0.04 4.32 4.64 3inoA1 THR 624 HG23 0.08 0.01 -0.00 -0.04 1.22 1.26 3inoA1 GLU 625 H 0.06 0.01 -0.36 -0.55 8.60 7.76 3inoA1 GLU 625 HA 0.12 0.15 0.72 -0.75 4.29 4.52 3inoA1 GLU 625 HB2 0.16 0.03 -0.16 -0.04 2.09 2.07 3inoA1 GLU 625 HB3 0.11 0.03 0.03 -0.04 1.99 2.12 3inoA1 GLU 625 HG2 0.06 -0.10 -0.06 -0.04 2.34 2.21 3inoA1 GLU 625 HG3 0.04 0.01 -0.04 -0.04 2.34 2.32 3inoA1 GLY 626 H -0.25 0.19 -0.16 -0.55 8.43 7.67 3inoA1 GLY 626 HA2 -3.24 0.03 0.19 -0.51 4.01 0.48 3inoA1 GLY 626 HA3 -1.22 0.29 0.99 -0.51 4.01 3.57 3inoA1 LEU 627 H -1.02 0.53 0.33 -0.55 8.37 7.66 3inoA1 LEU 627 HA -0.31 0.26 1.18 -0.75 4.35 4.73 3inoA1 LEU 627 HB2 -0.44 -0.05 0.06 -0.04 1.64 1.16 3inoA1 LEU 627 HB3 -0.34 0.08 -0.01 -0.04 1.64 1.33 3inoA1 LEU 627 HG -0.65 -0.05 -0.11 -0.04 1.64 0.79 3inoA1 LEU 627 HD13 -0.58 0.02 -0.11 -0.04 0.93 0.22 3inoA1 LEU 627 HD23 -0.77 0.03 -0.13 -0.04 0.89 -0.03 3inoA1 LEU 628 H -0.07 0.63 0.40 -0.55 8.37 8.79 3inoA1 LEU 628 HA 0.06 0.38 1.13 -0.75 4.35 5.17 3inoA1 LEU 628 HB2 0.11 -0.00 0.02 -0.04 1.64 1.73 3inoA1 LEU 628 HB3 0.02 -0.14 0.21 -0.04 1.64 1.68 3inoA1 LEU 628 HG 0.02 0.01 -0.10 -0.04 1.64 1.53 3inoA1 LEU 628 HD13 0.04 0.05 -0.08 -0.04 0.93 0.89 3inoA1 LEU 628 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 3inoA1 LEU 629 H -0.01 0.71 0.37 -0.55 8.37 8.89 3inoA1 LEU 629 HA -0.01 -0.04 0.64 -0.75 4.35 4.19 3inoA1 LEU 629 HB2 -0.01 0.30 0.21 -0.04 1.64 2.10 3inoA1 LEU 629 HB3 -0.02 -0.03 -0.13 -0.04 1.64 1.41 3inoA1 LEU 629 HG -0.05 -0.03 -0.42 -0.04 1.64 1.09 3inoA1 LEU 629 HD13 0.05 0.02 -0.14 -0.04 0.93 0.82 3inoA1 LEU 629 HD23 -0.11 -0.00 -0.26 -0.04 0.89 0.48 3inoA1 ASN 630 H -0.01 0.29 0.21 -0.55 8.53 8.47 3inoA1 ASN 630 HA -0.02 0.06 0.81 -0.75 4.76 4.86 3inoA1 ASN 630 HB2 -0.01 0.02 0.17 -0.04 2.88 3.02 3inoA1 ASN 630 HB3 -0.01 0.01 -0.03 -0.04 2.79 2.72 3inoA1 ASN 630 HD21 -0.00 0.02 -0.04 -0.04 7.03 6.97 3inoA1 ASN 630 HD22 -0.00 0.02 0.01 -0.04 7.74 7.72 3inoA1 ILE 631 H -0.03 0.21 0.20 -0.55 8.25 8.08 3inoA1 ILE 631 HA -0.09 0.30 0.90 -0.75 4.18 4.53 3inoA1 ILE 631 HB -0.04 -0.04 0.04 -0.04 1.89 1.80 3inoA1 ILE 631 HG12 -0.41 0.18 -0.12 -0.04 1.49 1.10 3inoA1 ILE 631 HG13 -0.11 -0.10 -0.62 -0.04 1.21 0.35 3inoA1 ILE 631 HG23 -0.15 0.04 -0.12 -0.04 0.93 0.65 3inoA1 ILE 631 HD13 0.01 -0.02 -0.15 -0.04 0.88 0.68 3inoA1 ASP 632 H -0.03 0.22 0.13 -0.55 8.40 8.17 3inoA1 ASP 632 HA 0.01 0.07 0.44 -0.75 4.63 4.39 3inoA1 ASP 632 HB2 0.02 0.14 0.15 -0.04 2.71 2.98 3inoA1 ASP 632 HB3 0.03 0.00 0.19 -0.04 2.70 2.87 3inoA1 LYS 633 H 0.01 0.21 0.22 -0.55 8.42 8.31 3inoA1 LYS 633 HA 0.00 0.14 0.43 -0.75 4.32 4.15 3inoA1 LYS 633 HB2 0.00 0.04 0.08 -0.04 1.87 1.96 3inoA1 LYS 633 HB3 0.01 0.08 0.16 -0.04 1.79 2.00 3inoA1 LYS 633 HG2 0.02 -0.09 0.10 -0.04 1.46 1.45 3inoA1 LYS 633 HG3 0.01 0.01 -0.19 -0.04 1.46 1.25 3inoA1 LYS 633 HD2 0.01 0.03 -0.01 -0.04 1.69 1.67 3inoA1 LYS 633 HD3 0.01 0.04 0.03 -0.04 1.68 1.72 3inoA1 LYS 633 HE2 0.01 0.04 0.01 -0.04 2.99 3.01 3inoA1 LYS 633 HE3 0.02 -0.01 0.02 -0.04 2.99 2.97 3inoA1 ASP 634 H 0.04 0.06 -0.33 -0.55 8.40 7.62 3inoA1 ASP 634 HA -0.05 0.16 0.38 -0.75 4.63 4.37 3inoA1 ASP 634 HB2 0.16 -0.02 0.02 -0.04 2.71 2.84 3inoA1 ASP 634 HB3 0.09 0.04 0.00 -0.04 2.70 2.79 3inoA1 ILE 635 H 0.05 0.17 -0.29 -0.55 8.25 7.63 3inoA1 ILE 635 HA 0.06 0.09 0.53 -0.75 4.18 4.11 3inoA1 ILE 635 HB 0.03 0.12 0.08 -0.04 1.89 2.08 3inoA1 ILE 635 HG12 0.17 -0.12 -0.07 -0.04 1.49 1.43 3inoA1 ILE 635 HG13 0.07 0.04 0.02 -0.04 1.21 1.30 3inoA1 ILE 635 HG23 0.07 0.01 -0.18 -0.04 0.93 0.80 3inoA1 ILE 635 HD13 0.23 0.02 -0.13 -0.04 0.88 0.96 3inoA1 ARG 636 H 0.01 0.50 -0.13 -0.55 8.46 8.29 3inoA1 ARG 636 HA 0.03 0.04 0.29 -0.75 4.34 3.95 3inoA1 ARG 636 HB2 0.00 0.07 0.06 -0.04 1.90 2.00 3inoA1 ARG 636 HB3 0.02 0.01 -0.03 -0.04 1.80 1.76 3inoA1 ARG 636 HG2 0.04 -0.06 -0.10 -0.04 1.67 1.51 3inoA1 ARG 636 HG3 0.01 0.19 -0.25 -0.04 1.67 1.57 3inoA1 ARG 636 HD2 0.03 -0.02 -0.08 -0.04 3.22 3.12 3inoA1 ARG 636 HD3 0.03 -0.04 -0.07 -0.04 3.22 3.10 3inoA1 LYS 637 H -0.05 0.28 -0.52 -0.55 8.42 7.58 3inoA1 LYS 637 HA -0.05 0.00 0.38 -0.75 4.32 3.89 3inoA1 LYS 637 HB2 -0.15 0.00 -0.04 -0.04 1.87 1.64 3inoA1 LYS 637 HB3 -0.08 0.00 0.06 -0.04 1.79 1.73 3inoA1 LYS 637 HG2 -0.03 0.00 0.03 -0.04 1.46 1.41 3inoA1 LYS 637 HG3 -0.04 0.84 0.26 -0.04 1.46 2.47 3inoA1 LYS 637 HD2 -0.02 0.00 -0.05 -0.04 1.69 1.58 3inoA1 LYS 637 HD3 -0.05 -0.10 -0.07 -0.04 1.68 1.42 3inoA1 LYS 637 HE2 -0.04 -0.05 0.00 -0.04 2.99 2.86 3inoA1 LYS 637 HE3 -0.09 0.05 0.00 -0.04 2.99 2.91 3inoA1 ILE 638 H -0.11 0.47 -0.44 -0.55 8.25 7.62 3inoA1 ILE 638 HA -0.13 0.26 0.85 -0.75 4.18 4.40 3inoA1 ILE 638 HB -0.15 -0.19 -0.15 -0.04 1.89 1.36 3inoA1 ILE 638 HG12 -0.09 0.12 0.10 -0.04 1.49 1.57 3inoA1 ILE 638 HG13 -0.05 0.04 -0.25 -0.04 1.21 0.91 3inoA1 ILE 638 HG23 -0.48 0.09 -0.21 -0.04 0.93 0.29 3inoA1 ILE 638 HD13 0.01 -0.06 -0.19 -0.04 0.88 0.60 3inoA1 LEU 639 H -0.06 0.41 -0.38 -0.55 8.37 7.79 3inoA1 LEU 639 HA -0.09 0.09 1.07 -0.75 4.35 4.66 3inoA1 LEU 639 HB2 -0.07 0.12 0.05 -0.04 1.64 1.70 3inoA1 LEU 639 HB3 -0.23 -0.09 0.02 -0.04 1.64 1.30 3inoA1 LEU 639 HG -0.01 0.17 -0.19 -0.04 1.64 1.57 3inoA1 LEU 639 HD13 0.05 -0.01 -0.15 -0.04 0.93 0.77 3inoA1 LEU 639 HD23 -0.06 -0.02 -0.31 -0.04 0.89 0.46 3inoA1 SER 640 H -0.09 0.66 0.28 -0.55 8.46 8.77 3inoA1 SER 640 HA -0.04 0.00 0.70 -0.75 4.49 4.39 3inoA1 SER 640 HB2 -0.02 0.00 0.02 -0.04 3.95 3.91 3inoA1 SER 640 HB3 -0.03 0.00 -0.08 -0.04 3.93 3.78 3inoA1 GLY 641 H -0.22 0.20 0.02 -0.55 8.43 7.89 3inoA1 GLY 641 HA2 -0.10 0.01 0.30 -0.51 4.01 3.71 3inoA1 GLY 641 HA3 -0.02 0.23 0.58 -0.51 4.01 4.29 3inoA1 TYR 642 H 0.15 0.61 0.38 -0.55 8.29 8.87 3inoA1 TYR 642 HA 0.05 0.28 1.08 -0.75 4.56 5.22 3inoA1 TYR 642 HB2 0.05 -0.04 -0.01 -0.04 3.06 3.01 3inoA1 TYR 642 HB3 0.06 0.01 -0.08 -0.04 2.98 2.92 3inoA1 TYR 642 HD2 0.01 -0.01 -0.26 -0.04 7.15 6.84 3inoA1 TYR 642 HE2 -0.04 0.01 -0.15 -0.04 6.85 6.63 3inoA1 ILE 643 H 0.23 0.61 0.33 -0.55 8.25 8.87 3inoA1 ILE 643 HA 0.10 0.19 0.85 -0.75 4.18 4.57 3inoA1 ILE 643 HB 0.12 -0.05 0.06 -0.04 1.89 1.98 3inoA1 ILE 643 HG12 0.01 0.12 -0.11 -0.04 1.49 1.47 3inoA1 ILE 643 HG13 0.03 -0.05 -0.34 -0.04 1.21 0.81 3inoA1 ILE 643 HG23 -0.00 0.00 -0.24 -0.04 0.93 0.65 3inoA1 ILE 643 HD13 -0.06 -0.01 -0.18 -0.04 0.88 0.59 3inoA1 VAL 644 H 0.07 0.16 0.20 -0.55 8.24 8.11 3inoA1 VAL 644 HA 0.02 0.28 0.90 -0.75 4.13 4.57 3inoA1 VAL 644 HB -0.06 -0.09 0.12 -0.04 2.12 2.05 3inoA1 VAL 644 HG13 -0.57 0.01 -0.14 -0.04 0.97 0.23 3inoA1 VAL 644 HG23 0.06 0.02 -0.16 -0.04 0.95 0.82 3inoA1 GLU 645 H -0.02 0.59 0.35 -0.55 8.60 8.98 3inoA1 GLU 645 HA 0.01 0.27 1.08 -0.75 4.29 4.90 3inoA1 GLU 645 HB2 0.13 -0.04 -0.34 -0.04 2.09 1.79 3inoA1 GLU 645 HB3 0.26 0.05 0.00 -0.04 1.99 2.26 3inoA1 GLU 645 HG2 0.05 0.03 -0.45 -0.04 2.34 1.93 3inoA1 GLU 645 HG3 0.03 -0.05 -0.34 -0.04 2.34 1.93 3inoA1 ILE 646 H -0.01 0.67 0.40 -0.55 8.25 8.76 3inoA1 ILE 646 HA -0.03 0.35 1.18 -0.75 4.18 4.92 3inoA1 ILE 646 HB -0.01 -0.01 0.18 -0.04 1.89 2.01 3inoA1 ILE 646 HG12 -0.03 0.02 -0.03 -0.04 1.49 1.41 3inoA1 ILE 646 HG13 -0.06 -0.08 -0.17 -0.04 1.21 0.87 3inoA1 ILE 646 HG23 0.02 0.00 -0.09 -0.04 0.93 0.82 3inoA1 ILE 646 HD13 0.01 0.01 -0.02 -0.04 0.88 0.84 3inoA1 GLU 647 H -0.04 0.63 0.28 -0.55 8.60 8.92 3inoA1 GLU 647 HA -0.09 0.30 0.94 -0.75 4.29 4.69 3inoA1 GLU 647 HB2 -0.01 -0.02 -0.25 -0.04 2.09 1.77 3inoA1 GLU 647 HB3 -0.04 -0.05 0.00 -0.04 1.99 1.86 3inoA1 GLU 647 HG2 -0.08 0.13 -0.34 -0.04 2.34 2.01 3inoA1 GLU 647 HG3 -0.06 0.01 -0.35 -0.04 2.34 1.90 3inoA1 ASP 648 H -0.25 0.61 0.19 -0.55 8.40 8.40 3inoA1 ASP 648 HA -1.04 0.10 0.66 -0.75 4.63 3.59 3inoA1 ASP 648 HB2 -1.13 -0.09 0.19 -0.04 2.71 1.65 3inoA1 ASP 648 HB3 -0.79 0.09 0.09 -0.04 2.70 2.05 3inoA1 THR 649 H -0.28 0.13 0.14 -0.55 8.28 7.72 3inoA1 THR 649 HA -0.01 0.18 0.33 -0.75 4.39 4.14 3inoA1 THR 649 HB 0.06 0.08 0.06 -0.04 4.32 4.48 3inoA1 THR 649 HG23 0.23 0.02 -0.05 -0.04 1.22 1.37 3inoA1 GLU 650 H -0.09 -0.03 -0.25 -0.55 8.60 7.68 3inoA1 GLU 650 HA -0.02 0.22 0.52 -0.75 4.29 4.26 3inoA1 GLU 650 HB2 -0.05 -0.08 0.04 -0.04 2.09 1.96 3inoA1 GLU 650 HB3 -0.02 0.07 0.13 -0.04 1.99 2.13 3inoA1 GLU 650 HG2 0.00 0.04 0.01 -0.04 2.34 2.35 3inoA1 GLU 650 HG3 0.00 0.08 -0.03 -0.04 2.34 2.35 3inoA1 GLY 651 H -0.08 0.59 -0.48 -0.55 8.43 7.92 3inoA1 GLY 651 HA2 -0.05 0.05 0.19 -0.51 4.01 3.69 3inoA1 GLY 651 HA3 -0.03 0.13 0.57 -0.51 4.01 4.16 3inoA1 LEU 652 H -0.09 -0.08 -0.33 -0.55 8.37 7.33 3inoA1 LEU 652 HA -0.04 0.15 0.54 -0.75 4.35 4.25 3inoA1 LEU 652 HB2 -0.08 -0.13 0.05 -0.04 1.64 1.44 3inoA1 LEU 652 HB3 -0.05 0.08 -0.04 -0.04 1.64 1.60 3inoA1 LEU 652 HG -0.04 -0.05 -0.10 -0.04 1.64 1.40 3inoA1 LEU 652 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.84 3inoA1 LEU 652 HD23 -0.02 0.03 -0.09 -0.04 0.89 0.77 3inoA1 LYS 653 H -0.03 0.17 0.22 -0.55 8.42 8.22 3inoA1 LYS 653 HA -0.04 0.28 0.83 -0.75 4.32 4.64 3inoA1 LYS 653 HB2 -0.02 -0.01 0.12 -0.04 1.87 1.92 3inoA1 LYS 653 HB3 -0.01 -0.03 -0.11 -0.04 1.79 1.59 3inoA1 LYS 653 HG2 0.02 -0.02 -0.18 -0.04 1.46 1.23 3inoA1 LYS 653 HG3 -0.02 0.04 -0.33 -0.04 1.46 1.11 3inoA1 LYS 653 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 3inoA1 LYS 653 HD3 0.01 -0.04 -0.09 -0.04 1.68 1.53 3inoA1 LYS 653 HE2 0.05 -0.04 -0.11 -0.04 2.99 2.85 3inoA1 LYS 653 HE3 0.00 0.10 -0.06 -0.04 2.99 2.98 3inoA1 GLU 654 H -0.02 0.79 0.36 -0.55 8.60 9.18 3inoA1 GLU 654 HA -0.01 0.16 0.89 -0.75 4.29 4.57 3inoA1 GLU 654 HB2 -0.01 0.01 -0.01 -0.04 2.09 2.03 3inoA1 GLU 654 HB3 -0.00 -0.09 0.23 -0.04 1.99 2.08 3inoA1 GLU 654 HG2 0.00 0.09 -0.31 -0.04 2.34 2.08 3inoA1 GLU 654 HG3 0.00 0.02 0.04 -0.04 2.34 2.37 3inoA1 VAL 655 H -0.01 0.16 0.07 -0.55 8.24 7.91 3inoA1 VAL 655 HA 0.00 0.17 0.85 -0.75 4.13 4.40 3inoA1 VAL 655 HB -0.02 -0.03 0.05 -0.04 2.12 2.08 3inoA1 VAL 655 HG13 -0.01 -0.02 -0.35 -0.04 0.97 0.55 3inoA1 VAL 655 HG23 -0.04 0.00 -0.13 -0.04 0.95 0.74 3inoA1 ILE 656 H -0.00 0.71 0.36 -0.55 8.25 8.77 3inoA1 ILE 656 HA 0.02 0.10 0.49 -0.75 4.18 4.03 3inoA1 ILE 656 HB -0.00 -0.06 0.14 -0.04 1.89 1.92 3inoA1 ILE 656 HG12 -0.05 0.02 -0.09 -0.04 1.49 1.32 3inoA1 ILE 656 HG13 -0.06 -0.01 -0.06 -0.04 1.21 1.04 3inoA1 ILE 656 HG23 0.05 0.03 -0.16 -0.04 0.93 0.81 3inoA1 ILE 656 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 3inoA1 ASN 657 H 0.03 0.09 0.03 -0.55 8.53 8.13 3inoA1 ASN 657 HA 0.01 0.19 0.90 -0.75 4.76 5.10 3inoA1 ASN 657 HB2 0.04 0.09 0.19 -0.04 2.88 3.15 3inoA1 ASN 657 HB3 0.20 0.00 0.08 -0.04 2.79 3.03 3inoA1 ASN 657 HD21 0.12 0.30 0.40 -0.04 7.03 7.82 3inoA1 ASN 657 HD22 0.14 0.56 0.25 -0.04 7.74 8.64 3inoA1 ASP 658 H -0.04 0.29 -0.01 -0.55 8.40 8.10 3inoA1 ASP 658 HA -0.02 0.07 0.23 -0.75 4.63 4.16 3inoA1 ASP 658 HB2 -0.01 0.17 -0.19 -0.04 2.71 2.64 3inoA1 ASP 658 HB3 -0.02 0.06 0.05 -0.04 2.70 2.74 3inoA1 ARG 659 H -0.11 0.06 -0.28 -0.55 8.46 7.57 3inoA1 ARG 659 HA 0.01 0.35 0.77 -0.75 4.34 4.71 3inoA1 ARG 659 HB2 -0.21 -0.03 0.02 -0.04 1.90 1.64 3inoA1 ARG 659 HB3 -0.15 -0.02 0.08 -0.04 1.80 1.67 3inoA1 ARG 659 HG2 -0.00 0.07 -0.11 -0.04 1.67 1.59 3inoA1 ARG 659 HG3 -0.06 -0.09 -0.09 -0.04 1.67 1.38 3inoA1 ARG 659 HD2 -0.04 0.03 -0.02 -0.04 3.22 3.16 3inoA1 ARG 659 HD3 -0.11 0.01 -0.01 -0.04 3.22 3.07 3inoA1 TYR 660 H 0.25 0.68 0.22 -0.55 8.29 8.89 3inoA1 TYR 660 HA -0.04 0.05 0.36 -0.75 4.56 4.17 3inoA1 TYR 660 HB2 -0.03 0.17 0.03 -0.04 3.06 3.19 3inoA1 TYR 660 HB3 -0.03 0.06 -0.05 -0.04 2.98 2.91 3inoA1 TYR 660 HD2 -0.03 0.20 -0.02 -0.04 7.15 7.26 3inoA1 TYR 660 HE2 -0.02 0.05 -0.01 -0.04 6.85 6.82 3inoA1 ASP 661 H -0.66 0.03 -0.43 -0.55 8.40 6.79 3inoA1 ASP 661 HA -0.34 0.25 0.69 -0.75 4.63 4.48 3inoA1 ASP 661 HB2 -0.35 0.04 0.16 -0.04 2.71 2.52 3inoA1 ASP 661 HB3 -1.08 0.07 -0.01 -0.04 2.70 1.63 3inoA1 MET 662 H -0.24 0.53 -0.38 -0.55 8.47 7.83 3inoA1 MET 662 HA -0.43 0.00 0.88 -0.75 4.52 4.21 3inoA1 MET 662 HB2 -0.28 0.09 -0.04 -0.04 2.15 1.88 3inoA1 MET 662 HB3 -0.79 0.00 0.17 -0.04 2.03 1.37 3inoA1 MET 662 HG2 -0.93 0.00 -0.10 -0.04 2.63 1.56 3inoA1 MET 662 HG3 -0.40 -0.13 -0.17 -0.04 2.56 1.81 3inoA1 MET 662 HE3 -0.24 0.02 0.01 -0.04 2.10 1.86 3inoA1 LEU 663 H -0.05 0.25 -0.16 -0.55 8.37 7.87 3inoA1 LEU 663 HA 0.07 0.28 0.68 -0.75 4.35 4.63 3inoA1 LEU 663 HB2 0.01 0.14 -0.04 -0.04 1.64 1.70 3inoA1 LEU 663 HB3 0.01 -0.19 -0.10 -0.04 1.64 1.32 3inoA1 LEU 663 HG -0.02 0.14 -0.04 -0.04 1.64 1.68 3inoA1 LEU 663 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.76 3inoA1 LEU 663 HD23 0.01 -0.01 -0.22 -0.04 0.89 0.62 3inoA1 ASN 664 H 0.11 0.07 -0.32 -0.55 8.53 7.85 3inoA1 ASN 664 HA 0.09 0.09 0.47 -0.75 4.76 4.66 3inoA1 ASN 664 HB2 0.07 0.04 0.15 -0.04 2.88 3.10 3inoA1 ASN 664 HB3 0.06 0.04 0.11 -0.04 2.79 2.96 3inoA1 ASN 664 HD21 0.15 0.01 0.06 -0.04 7.03 7.21 3inoA1 ASN 664 HD22 0.07 0.01 0.08 -0.04 7.74 7.86 3inoA1 ILE 665 H 0.16 0.39 0.28 -0.55 8.25 8.53 3inoA1 ILE 665 HA 0.00 0.20 0.86 -0.75 4.18 4.49 3inoA1 ILE 665 HB 0.00 0.06 0.22 -0.04 1.89 2.14 3inoA1 ILE 665 HG12 0.20 0.20 0.07 -0.04 1.49 1.92 3inoA1 ILE 665 HG13 0.10 -0.09 -0.15 -0.04 1.21 1.03 3inoA1 ILE 665 HG23 0.16 -0.01 -0.19 -0.04 0.93 0.85 3inoA1 ILE 665 HD13 0.14 -0.03 -0.19 -0.04 0.88 0.76 3inoA1 SER 666 H 0.11 0.11 0.05 -0.55 8.46 8.19 3inoA1 SER 666 HA -0.03 0.38 1.13 -0.75 4.49 5.22 3inoA1 SER 666 HB2 0.09 0.01 -0.00 -0.04 3.95 4.01 3inoA1 SER 666 HB3 0.20 -0.08 -0.03 -0.04 3.93 3.98 3inoA1 SER 667 H 0.04 0.50 0.37 -0.55 8.46 8.83 3inoA1 SER 667 HA 0.04 0.11 0.49 -0.75 4.49 4.38 3inoA1 SER 667 HB2 0.04 0.03 0.08 -0.04 3.95 4.05 3inoA1 SER 667 HB3 0.04 0.10 -0.11 -0.04 3.93 3.92 3inoA1 LEU 668 H 0.03 0.17 0.14 -0.55 8.37 8.16 3inoA1 LEU 668 HA 0.03 0.27 0.79 -0.75 4.35 4.68 3inoA1 LEU 668 HB2 0.02 -0.05 0.18 -0.04 1.64 1.74 3inoA1 LEU 668 HB3 0.01 0.08 -0.01 -0.04 1.64 1.67 3inoA1 LEU 668 HG 0.01 0.08 -0.03 -0.04 1.64 1.66 3inoA1 LEU 668 HD13 0.02 -0.00 -0.19 -0.04 0.93 0.72 3inoA1 LEU 668 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 3inoA1 ARG 669 H 0.01 0.62 0.16 -0.55 8.46 8.70 3inoA1 ARG 669 HA -0.01 0.26 0.83 -0.75 4.34 4.67 3inoA1 ARG 669 HB2 -0.06 -0.15 0.17 -0.04 1.90 1.82 3inoA1 ARG 669 HB3 -0.05 0.06 -0.02 -0.04 1.80 1.75 3inoA1 ARG 669 HG2 -0.00 0.17 -0.10 -0.04 1.67 1.70 3inoA1 ARG 669 HG3 -0.03 -0.21 -0.10 -0.04 1.67 1.30 3inoA1 ARG 669 HD2 -0.12 0.02 -0.04 -0.04 3.22 3.04 3inoA1 ARG 669 HD3 -0.08 0.04 -0.11 -0.04 3.22 3.02 3inoA1 GLN 670 H -0.04 0.14 0.13 -0.55 8.47 8.16 3inoA1 GLN 670 HA -0.02 0.13 0.17 -0.75 4.36 3.88 3inoA1 GLN 670 HB2 -0.03 0.02 0.13 -0.04 2.15 2.23 3inoA1 GLN 670 HB3 -0.03 -0.04 0.11 -0.04 2.02 2.02 3inoA1 GLN 670 HG2 -0.02 0.03 -0.05 -0.04 2.40 2.32 3inoA1 GLN 670 HG3 -0.02 0.02 0.05 -0.04 2.39 2.40 3inoA1 GLN 670 HE21 -0.02 0.01 -0.00 -0.04 6.97 6.91 3inoA1 GLN 670 HE22 -0.02 0.01 0.01 -0.04 7.69 7.65 3inoA1 ASP 671 H -0.02 -0.01 -0.27 -0.55 8.40 7.54 3inoA1 ASP 671 HA -0.01 0.25 0.67 -0.75 4.63 4.79 3inoA1 ASP 671 HB2 -0.01 0.05 0.15 -0.04 2.71 2.86 3inoA1 ASP 671 HB3 -0.02 0.01 0.04 -0.04 2.70 2.69 3inoA1 GLY 672 H -0.01 0.68 -0.39 -0.55 8.43 8.17 3inoA1 GLY 672 HA2 0.00 0.05 0.28 -0.51 4.01 3.83 3inoA1 GLY 672 HA3 -0.00 0.10 0.48 -0.51 4.01 4.07 3inoA1 LYS 673 H -0.00 -0.04 -0.54 -0.55 8.42 7.28 3inoA1 LYS 673 HA -0.00 0.11 0.64 -0.75 4.32 4.32 3inoA1 LYS 673 HB2 -0.00 -0.12 -0.05 -0.04 1.87 1.66 3inoA1 LYS 673 HB3 0.01 0.08 -0.01 -0.04 1.79 1.82 3inoA1 LYS 673 HG2 -0.00 0.01 -0.12 -0.04 1.46 1.30 3inoA1 LYS 673 HG3 -0.01 0.07 -0.13 -0.04 1.46 1.35 3inoA1 LYS 673 HD2 -0.01 -0.05 -0.08 -0.04 1.69 1.51 3inoA1 LYS 673 HD3 -0.00 -0.03 -0.10 -0.04 1.68 1.50 3inoA1 LYS 673 HE2 -0.01 0.00 -0.06 -0.04 2.99 2.88 3inoA1 LYS 673 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.88 3inoA1 THR 674 H 0.00 0.57 0.41 -0.55 8.28 8.72 3inoA1 THR 674 HA 0.03 0.26 0.86 -0.75 4.39 4.79 3inoA1 THR 674 HB -0.02 0.05 0.13 -0.04 4.32 4.44 3inoA1 THR 674 HG23 -0.01 -0.02 -0.20 -0.04 1.22 0.95 3inoA1 PHE 675 H 0.11 0.72 0.34 -0.55 8.34 8.95 3inoA1 PHE 675 HA -0.14 0.34 0.96 -0.75 4.62 5.04 3inoA1 PHE 675 HB2 -0.08 -0.06 -0.05 -0.04 3.15 2.92 3inoA1 PHE 675 HB3 -0.08 -0.00 0.08 -0.04 3.06 3.02 3inoA1 PHE 675 HD2 -0.12 -0.00 -0.21 -0.04 7.28 6.91 3inoA1 PHE 675 HE2 -0.15 -0.05 -0.26 -0.04 7.38 6.88 3inoA1 PHE 675 HZ -0.16 0.00 -0.29 -0.04 7.32 6.84 3inoA1 ILE 676 H -0.62 0.70 0.26 -0.55 8.25 8.04 3inoA1 ILE 676 HA -0.33 0.20 0.76 -0.75 4.18 4.05 3inoA1 ILE 676 HB -0.55 -0.12 0.15 -0.04 1.89 1.34 3inoA1 ILE 676 HG12 -0.57 0.01 -0.13 -0.04 1.49 0.76 3inoA1 ILE 676 HG13 -0.38 0.02 -0.19 -0.04 1.21 0.62 3inoA1 ILE 676 HG23 -0.27 -0.00 -0.24 -0.04 0.93 0.38 3inoA1 ILE 676 HD13 -0.79 0.00 -0.15 -0.04 0.88 -0.10 3inoA1 ASP 677 H -0.27 0.78 0.20 -0.55 8.40 8.56 3inoA1 ASP 677 HA -0.67 0.11 0.51 -0.75 4.63 3.83 3inoA1 ASP 677 HB2 0.00 0.07 0.04 -0.04 2.71 2.78 3inoA1 ASP 677 HB3 -0.08 0.04 0.24 -0.04 2.70 2.86 3inoA1 PHE 678 H -0.30 0.54 0.27 -0.55 8.34 8.29 3inoA1 PHE 678 HA -0.07 0.07 0.48 -0.75 4.62 4.34 3inoA1 PHE 678 HB2 -0.05 0.05 -0.29 -0.04 3.15 2.82 3inoA1 PHE 678 HB3 -0.03 0.01 -0.05 -0.04 3.06 2.95 3inoA1 PHE 678 HD2 -0.10 0.03 -0.27 -0.04 7.28 6.89 3inoA1 PHE 678 HE2 -0.19 0.03 -0.13 -0.04 7.38 7.06 3inoA1 PHE 678 HZ -0.40 0.01 -0.17 -0.04 7.32 6.72 3inoA1 LYS 679 H 0.08 0.15 -0.12 -0.55 8.42 7.98 3inoA1 LYS 679 HA 0.07 0.38 0.43 -0.75 4.32 4.45 3inoA1 LYS 679 HB2 0.05 -0.02 -0.13 -0.04 1.87 1.73 3inoA1 LYS 679 HB3 0.04 -0.01 -0.36 -0.04 1.79 1.42 3inoA1 LYS 679 HG2 0.08 0.09 -0.74 -0.04 1.46 0.86 3inoA1 LYS 679 HG3 0.10 -0.04 -0.01 -0.04 1.46 1.47 3inoA1 LYS 679 HD2 0.06 -0.01 -0.17 -0.04 1.69 1.53 3inoA1 LYS 679 HD3 0.09 -0.04 -0.06 -0.04 1.68 1.63 3inoA1 LYS 679 HE2 0.04 -0.03 -0.12 -0.04 2.99 2.84 3inoA1 LYS 679 HE3 0.04 0.13 -0.27 -0.04 2.99 2.85 3inoA1 LYS 680 H -0.03 0.17 -0.36 -0.55 8.42 7.64 3inoA1 LYS 680 HA -0.14 0.06 0.22 -0.75 4.32 3.70 3inoA1 LYS 680 HB2 -0.17 -0.01 0.08 -0.04 1.87 1.73 3inoA1 LYS 680 HB3 -0.37 0.04 0.07 -0.04 1.79 1.49 3inoA1 LYS 680 HG2 -1.15 -0.01 -0.14 -0.04 1.46 0.12 3inoA1 LYS 680 HG3 -0.31 -0.03 0.03 -0.04 1.46 1.11 3inoA1 LYS 680 HD2 -0.16 -0.03 0.03 -0.04 1.69 1.48 3inoA1 LYS 680 HD3 -0.33 0.06 0.03 -0.04 1.68 1.39 3inoA1 LYS 680 HE2 -0.27 -0.04 -0.01 -0.04 2.99 2.64 3inoA1 LYS 680 HE3 -0.17 -0.06 0.01 -0.04 2.99 2.73 3inoA1 TYR 681 H -0.02 0.19 -0.27 -0.55 8.29 7.64 3inoA1 TYR 681 HA 0.02 0.20 0.99 -0.75 4.56 5.01 3inoA1 TYR 681 HB2 0.02 0.01 0.08 -0.04 3.06 3.13 3inoA1 TYR 681 HB3 0.01 -0.02 0.24 -0.04 2.98 3.17 3inoA1 TYR 681 HD2 0.01 0.07 0.01 -0.04 7.15 7.20 3inoA1 TYR 681 HE2 -0.00 -0.00 -0.13 -0.04 6.85 6.68 3inoA1 ASN 682 H 0.06 0.50 -0.54 -0.55 8.53 8.00 3inoA1 ASN 682 HA 0.07 0.23 0.94 -0.75 4.76 5.25 3inoA1 ASN 682 HB2 0.07 0.06 0.02 -0.04 2.88 2.99 3inoA1 ASN 682 HB3 0.07 0.08 0.19 -0.04 2.79 3.09 3inoA1 ASN 682 HD21 0.08 -0.08 -0.15 -0.04 7.03 6.83 3inoA1 ASN 682 HD22 0.08 0.46 -0.30 -0.04 7.74 7.94 3inoA1 ASP 683 H 0.08 0.13 -0.21 -0.55 8.40 7.85 3inoA1 ASP 683 HA 0.04 0.02 0.28 -0.75 4.63 4.22 3inoA1 ASP 683 HB2 0.04 0.25 -0.03 -0.04 2.71 2.93 3inoA1 ASP 683 HB3 0.03 -0.02 0.16 -0.04 2.70 2.83 3inoA1 LYS 684 H 0.03 0.16 -0.21 -0.55 8.42 7.85 3inoA1 LYS 684 HA 0.01 0.09 0.14 -0.75 4.32 3.81 3inoA1 LYS 684 HB2 0.02 0.14 0.11 -0.04 1.87 2.10 3inoA1 LYS 684 HB3 0.01 -0.07 0.13 -0.04 1.79 1.82 3inoA1 LYS 684 HG2 -0.00 0.00 -0.03 -0.04 1.46 1.39 3inoA1 LYS 684 HG3 0.02 -0.10 -0.27 -0.04 1.46 1.07 3inoA1 LYS 684 HD2 0.01 0.03 -0.11 -0.04 1.69 1.59 3inoA1 LYS 684 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 3inoA1 LYS 684 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 3inoA1 LYS 684 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.93 3inoA1 LEU 685 H 0.05 0.37 -0.27 -0.55 8.37 7.96 3inoA1 LEU 685 HA 0.04 0.16 0.90 -0.75 4.35 4.69 3inoA1 LEU 685 HB2 0.05 0.07 -0.03 -0.04 1.64 1.69 3inoA1 LEU 685 HB3 0.05 0.01 0.04 -0.04 1.64 1.69 3inoA1 LEU 685 HG 0.02 0.16 -0.34 -0.04 1.64 1.45 3inoA1 LEU 685 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.85 3inoA1 LEU 685 HD23 0.02 -0.01 0.04 -0.04 0.89 0.90 3inoA1 PRO 686 HA 0.12 0.06 0.46 -0.51 4.44 4.57 3inoA1 PRO 686 HB2 0.10 0.10 -0.15 -0.04 2.28 2.29 3inoA1 PRO 686 HB3 0.09 -0.12 -0.20 -0.04 2.02 1.74 3inoA1 PRO 686 HG2 0.07 0.05 -0.03 -0.04 2.03 2.08 3inoA1 PRO 686 HG3 0.06 -0.01 -0.01 -0.04 2.03 2.03 3inoA1 PRO 686 HD2 0.05 0.11 0.13 -0.04 3.68 3.94 3inoA1 PRO 686 HD3 0.05 0.13 0.13 -0.04 3.65 3.93 3inoA1 LEU 687 H 0.15 0.50 0.22 -0.55 8.37 8.70 3inoA1 LEU 687 HA 0.08 0.08 0.41 -0.75 4.35 4.17 3inoA1 LEU 687 HB2 0.07 -0.09 0.06 -0.04 1.64 1.65 3inoA1 LEU 687 HB3 0.01 -0.01 -0.12 -0.04 1.64 1.47 3inoA1 LEU 687 HG 0.08 0.08 0.06 -0.04 1.64 1.82 3inoA1 LEU 687 HD13 -0.47 -0.02 -0.09 -0.04 0.93 0.31 3inoA1 LEU 687 HD23 -0.05 0.02 -0.05 -0.04 0.89 0.77 3inoA1 TYR 688 H 0.17 0.18 0.13 -0.55 8.29 8.21 3inoA1 TYR 688 HA 0.03 0.18 0.88 -0.75 4.56 4.90 3inoA1 TYR 688 HB2 0.03 0.10 -0.01 -0.04 3.06 3.14 3inoA1 TYR 688 HB3 0.03 -0.02 0.13 -0.04 2.98 3.08 3inoA1 TYR 688 HD2 0.03 0.02 -0.06 -0.04 7.15 7.09 3inoA1 TYR 688 HE2 0.01 0.00 -0.07 -0.04 6.85 6.75 3inoA1 ILE 689 H -0.23 0.30 -0.03 -0.55 8.25 7.73 3inoA1 ILE 689 HA -0.15 0.07 0.69 -0.75 4.18 4.03 3inoA1 ILE 689 HB -0.12 0.05 0.06 -0.04 1.89 1.84 3inoA1 ILE 689 HG12 -0.03 0.03 -0.32 -0.04 1.49 1.13 3inoA1 ILE 689 HG13 -0.02 0.07 -0.29 -0.04 1.21 0.93 3inoA1 ILE 689 HG23 -0.03 0.00 -0.09 -0.04 0.93 0.77 3inoA1 ILE 689 HD13 0.02 0.01 -0.14 -0.04 0.88 0.74 3inoA1 SER 690 H -0.27 0.17 0.06 -0.55 8.46 7.87 3inoA1 SER 690 HA -0.65 0.00 0.21 -0.75 4.49 3.29 3inoA1 SER 690 HB2 -0.07 0.02 0.06 -0.04 3.95 3.91 3inoA1 SER 690 HB3 0.01 0.00 0.05 -0.04 3.93 3.96 3inoA1 ASN 691 H -0.51 0.15 -0.28 -0.55 8.53 7.35 3inoA1 ASN 691 HA -0.25 0.26 0.77 -0.75 4.76 4.79 3inoA1 ASN 691 HB2 -0.57 0.12 -0.23 -0.04 2.88 2.16 3inoA1 ASN 691 HB3 -1.80 -0.10 0.03 -0.04 2.79 0.88 3inoA1 ASN 691 HD21 -0.04 0.04 -0.00 -0.04 7.03 6.98 3inoA1 ASN 691 HD22 -0.18 0.04 -0.02 -0.04 7.74 7.54 3inoA1 PRO 692 HA -0.01 0.10 0.30 -0.51 4.44 4.32 3inoA1 PRO 692 HB2 0.22 0.03 -0.03 -0.04 2.28 2.46 3inoA1 PRO 692 HB3 0.10 0.10 0.03 -0.04 2.02 2.21 3inoA1 PRO 692 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 3inoA1 PRO 692 HG3 0.00 0.12 0.05 -0.04 2.03 2.16 3inoA1 PRO 692 HD2 -0.06 0.10 0.21 -0.04 3.68 3.88 3inoA1 PRO 692 HD3 -0.09 0.24 0.20 -0.04 3.65 3.96 3inoA1 ASN 693 H 0.02 0.05 -0.39 -0.55 8.53 7.66 3inoA1 ASN 693 HA 0.17 0.15 0.81 -0.75 4.76 5.14 3inoA1 ASN 693 HB2 0.11 -0.06 0.00 -0.04 2.88 2.89 3inoA1 ASN 693 HB3 0.14 0.03 0.05 -0.04 2.79 2.97 3inoA1 ASN 693 HD21 0.04 0.05 -0.01 -0.04 7.03 7.07 3inoA1 ASN 693 HD22 0.05 -0.02 -0.00 -0.04 7.74 7.73 3inoA1 TYR 694 H 0.11 0.31 -0.11 -0.55 8.29 8.05 3inoA1 TYR 694 HA -0.03 0.09 0.57 -0.75 4.56 4.44 3inoA1 TYR 694 HB2 -0.06 0.06 0.14 -0.04 3.06 3.16 3inoA1 TYR 694 HB3 -0.04 0.08 0.02 -0.04 2.98 3.00 3inoA1 TYR 694 HD2 -0.03 0.01 -0.06 -0.04 7.15 7.03 3inoA1 TYR 694 HE2 -0.01 0.05 0.03 -0.04 6.85 6.88 3inoA1 LYS 695 H -0.01 0.77 0.34 -0.55 8.42 8.97 3inoA1 LYS 695 HA -0.03 0.28 1.06 -0.75 4.32 4.88 3inoA1 LYS 695 HB2 -0.04 -0.02 0.00 -0.04 1.87 1.77 3inoA1 LYS 695 HB3 -0.06 0.00 -0.24 -0.04 1.79 1.46 3inoA1 LYS 695 HG2 -0.08 -0.02 -0.42 -0.04 1.46 0.89 3inoA1 LYS 695 HG3 -0.04 0.05 -0.20 -0.04 1.46 1.24 3inoA1 LYS 695 HD2 -0.06 -0.01 -0.16 -0.04 1.69 1.42 3inoA1 LYS 695 HD3 -0.10 -0.03 -0.30 -0.04 1.68 1.21 3inoA1 LYS 695 HE2 -0.07 -0.02 -0.14 -0.04 2.99 2.71 3inoA1 LYS 695 HE3 -0.04 0.02 -0.10 -0.04 2.99 2.82 3inoA1 VAL 696 H 0.01 0.66 0.23 -0.55 8.24 8.59 3inoA1 VAL 696 HA -0.03 0.28 1.01 -0.75 4.13 4.64 3inoA1 VAL 696 HB 0.19 -0.02 0.07 -0.04 2.12 2.33 3inoA1 VAL 696 HG13 -0.21 -0.01 -0.19 -0.04 0.97 0.52 3inoA1 VAL 696 HG23 -0.01 -0.01 -0.15 -0.04 0.95 0.75 3inoA1 ASN 697 H -0.01 0.77 0.26 -0.55 8.53 9.01 3inoA1 ASN 697 HA -0.04 0.32 1.13 -0.75 4.76 5.42 3inoA1 ASN 697 HB2 0.07 -0.06 0.03 -0.04 2.88 2.87 3inoA1 ASN 697 HB3 -0.41 0.01 -0.07 -0.04 2.79 2.27 3inoA1 ASN 697 HD21 0.00 0.01 -0.18 -0.04 7.03 6.82 3inoA1 ASN 697 HD22 0.10 -0.03 -0.19 -0.04 7.74 7.58 3inoA1 VAL 698 H 0.00 0.68 0.33 -0.55 8.24 8.70 3inoA1 VAL 698 HA 0.06 0.36 1.16 -0.75 4.13 4.96 3inoA1 VAL 698 HB 0.06 -0.04 0.04 -0.04 2.12 2.15 3inoA1 VAL 698 HG13 0.06 -0.00 -0.20 -0.04 0.97 0.79 3inoA1 VAL 698 HG23 0.05 -0.01 -0.27 -0.04 0.95 0.68 3inoA1 TYR 699 H 0.30 0.71 0.34 -0.55 8.29 9.09 3inoA1 TYR 699 HA 0.04 0.24 1.01 -0.75 4.56 5.10 3inoA1 TYR 699 HB2 0.03 -0.05 -0.04 -0.04 3.06 2.96 3inoA1 TYR 699 HB3 0.01 -0.06 -0.23 -0.04 2.98 2.66 3inoA1 TYR 699 HD2 0.01 0.09 -0.29 -0.04 7.15 6.92 3inoA1 TYR 699 HE2 -0.00 0.01 -0.18 -0.04 6.85 6.63 3inoA1 ALA 700 H 0.06 0.64 0.34 -0.55 8.40 8.90 3inoA1 ALA 700 HA -0.23 0.25 0.91 -0.75 4.34 4.51 3inoA1 ALA 700 HB3 -0.15 -0.00 -0.01 -0.04 1.41 1.21 3inoA1 VAL 701 H -0.25 0.63 0.30 -0.55 8.24 8.37 3inoA1 VAL 701 HA -0.04 0.20 0.96 -0.75 4.13 4.50 3inoA1 VAL 701 HB -0.08 -0.08 -0.05 -0.04 2.12 1.87 3inoA1 VAL 701 HG13 -0.03 0.05 -0.19 -0.04 0.97 0.76 3inoA1 VAL 701 HG23 -0.02 0.02 -0.30 -0.04 0.95 0.61 3inoA1 THR 702 H -0.04 0.19 0.11 -0.55 8.28 8.00 3inoA1 THR 702 HA -0.07 0.23 0.92 -0.75 4.39 4.72 3inoA1 THR 702 HB -0.05 0.20 0.28 -0.04 4.32 4.71 3inoA1 THR 702 HG23 -0.04 -0.01 -0.03 -0.04 1.22 1.10 3inoA1 LYS 703 H -0.06 0.80 0.30 -0.55 8.42 8.90 3inoA1 LYS 703 HA -0.03 -0.00 0.32 -0.75 4.32 3.86 3inoA1 LYS 703 HB2 -0.05 0.07 0.20 -0.04 1.87 2.05 3inoA1 LYS 703 HB3 -0.03 -0.03 0.03 -0.04 1.79 1.72 3inoA1 LYS 703 HG2 -0.03 -0.05 -0.12 -0.04 1.46 1.22 3inoA1 LYS 703 HG3 -0.05 -0.06 -0.49 -0.04 1.46 0.82 3inoA1 LYS 703 HD2 -0.06 0.21 0.01 -0.04 1.69 1.81 3inoA1 LYS 703 HD3 -0.03 -0.07 -0.02 -0.04 1.68 1.51 3inoA1 LYS 703 HE2 -0.02 -0.07 -0.06 -0.04 2.99 2.79 3inoA1 LYS 703 HE3 -0.04 0.15 -0.27 -0.04 2.99 2.80 3inoA1 GLU 704 H -0.02 0.52 0.01 -0.55 8.60 8.56 3inoA1 GLU 704 HA 0.00 0.07 0.40 -0.75 4.29 4.01 3inoA1 GLU 704 HB2 0.03 -0.00 0.07 -0.04 2.09 2.15 3inoA1 GLU 704 HB3 0.02 -0.06 -0.03 -0.04 1.99 1.89 3inoA1 GLU 704 HG2 0.02 0.07 0.01 -0.04 2.34 2.41 3inoA1 GLU 704 HG3 0.05 0.04 -0.25 -0.04 2.34 2.14 3inoA1 ASN 705 H -0.01 0.42 -0.49 -0.55 8.53 7.91 3inoA1 ASN 705 HA 0.00 0.19 0.95 -0.75 4.76 5.16 3inoA1 ASN 705 HB2 -0.00 -0.05 0.09 -0.04 2.88 2.88 3inoA1 ASN 705 HB3 -0.00 0.03 0.23 -0.04 2.79 3.00 3inoA1 ASN 705 HD21 0.04 -0.02 -0.07 -0.04 7.03 6.94 3inoA1 ASN 705 HD22 0.01 -0.05 -0.04 -0.04 7.74 7.62 3inoA1 THR 706 H -0.01 0.34 -0.12 -0.55 8.28 7.94 3inoA1 THR 706 HA -0.00 0.05 0.33 -0.75 4.39 4.01 3inoA1 THR 706 HB 0.00 0.02 -0.10 -0.04 4.32 4.21 3inoA1 THR 706 HG23 0.02 0.00 -0.12 -0.04 1.22 1.08 3inoA1 ILE 707 H 0.03 0.16 0.11 -0.55 8.25 8.00 3inoA1 ILE 707 HA -0.00 0.14 0.91 -0.75 4.18 4.47 3inoA1 ILE 707 HB 0.06 -0.03 0.11 -0.04 1.89 1.98 3inoA1 ILE 707 HG12 -0.02 0.03 -0.06 -0.04 1.49 1.40 3inoA1 ILE 707 HG13 -0.00 0.01 -0.13 -0.04 1.21 1.04 3inoA1 ILE 707 HG23 -0.08 -0.01 -0.25 -0.04 0.93 0.55 3inoA1 ILE 707 HD13 -0.01 -0.00 -0.04 -0.04 0.88 0.78 3inoA1 ILE 708 H 0.00 0.18 0.11 -0.55 8.25 7.99 3inoA1 ILE 708 HA 0.07 0.08 0.29 -0.75 4.18 3.87 3inoA1 ILE 708 HB -0.00 -0.03 0.11 -0.04 1.89 1.92 3inoA1 ILE 708 HG12 0.02 -0.01 -0.03 -0.04 1.49 1.43 3inoA1 ILE 708 HG13 0.01 0.07 -0.07 -0.04 1.21 1.18 3inoA1 ILE 708 HG23 0.02 0.00 -0.16 -0.04 0.93 0.74 3inoA1 ILE 708 HD13 0.00 -0.00 0.00 -0.04 0.88 0.84 3inoA1 ASN 709 H -0.06 0.11 0.04 -0.55 8.53 8.08 3inoA1 ASN 709 HA -0.16 0.16 0.58 -0.75 4.76 4.58 3inoA1 ASN 709 HB2 -0.05 -0.11 -0.02 -0.04 2.88 2.66 3inoA1 ASN 709 HB3 -0.10 0.16 -0.09 -0.04 2.79 2.71 3inoA1 ASN 709 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.96 3inoA1 ASN 709 HD22 0.00 -0.10 -0.23 -0.04 7.74 7.37 3inoA1 PRO 710 HA -0.39 0.09 0.35 -0.51 4.44 3.98 3inoA1 PRO 710 HB2 -0.17 0.05 -0.09 -0.04 2.28 2.03 3inoA1 PRO 710 HB3 -0.26 0.09 -0.17 -0.04 2.02 1.64 3inoA1 PRO 710 HG2 -0.16 0.04 0.02 -0.04 2.03 1.89 3inoA1 PRO 710 HG3 -0.77 -0.02 0.04 -0.04 2.03 1.24 3inoA1 PRO 710 HD2 -0.19 0.10 0.13 -0.04 3.68 3.69 3inoA1 PRO 710 HD3 -0.45 0.14 0.17 -0.04 3.65 3.46 3inoA1 SER 711 H -0.12 0.20 0.20 -0.55 8.46 8.20 3inoA1 SER 711 HA -0.07 0.14 0.52 -0.75 4.49 4.32 3inoA1 SER 711 HB2 -0.05 -0.01 0.19 -0.04 3.95 4.04 3inoA1 SER 711 HB3 -0.06 0.14 0.19 -0.04 3.93 4.16 3inoA1 GLU 712 H -0.04 0.16 0.17 -0.55 8.60 8.34 3inoA1 GLU 712 HA -0.04 0.18 0.59 -0.75 4.29 4.27 3inoA1 ASN 713 H -0.03 0.01 -0.22 -0.55 8.53 7.74 3inoA1 ASN 713 HA -0.02 0.16 0.54 -0.75 4.76 4.69 3inoA1 GLY 714 H -0.05 0.39 -0.61 -0.55 8.43 7.62 3inoA1 GLY 714 HA2 -0.05 0.11 0.17 -0.51 4.01 3.73 3inoA1 GLY 714 HA3 -0.03 0.12 0.47 -0.51 4.01 4.06 3inoA1 ASP 715 H -0.04 -0.03 -0.24 -0.55 8.40 7.53 3inoA1 ASP 715 HA -0.02 0.06 0.51 -0.75 4.63 4.42 3inoA1 ASP 715 HB2 -0.03 0.05 0.05 -0.04 2.71 2.74 3inoA1 ASP 715 HB3 -0.05 -0.05 0.16 -0.04 2.70 2.73 3inoA1 THR 716 H 0.01 0.16 0.22 -0.55 8.28 8.12 3inoA1 THR 716 HA -0.04 0.20 0.84 -0.75 4.39 4.63 3inoA1 THR 716 HB 0.32 -0.11 0.20 -0.04 4.32 4.68 3inoA1 THR 716 HG23 0.09 0.07 0.00 -0.04 1.22 1.34 3inoA1 SER 717 H 0.01 -0.00 -0.06 -0.55 8.46 7.87 3inoA1 SER 717 HA 0.04 0.30 0.98 -0.75 4.49 5.06 3inoA1 SER 717 HB2 -0.00 0.01 0.19 -0.04 3.95 4.10 3inoA1 SER 717 HB3 0.00 -0.02 0.11 -0.04 3.93 3.98 3inoA1 THR 718 H -0.00 0.51 0.27 -0.55 8.28 8.50 3inoA1 THR 718 HA 0.00 0.12 0.46 -0.75 4.39 4.21 3inoA1 THR 718 HB -0.03 -0.03 -0.06 -0.04 4.32 4.16 3inoA1 THR 718 HG23 -0.01 0.18 -0.40 -0.04 1.22 0.96 3inoA1 ASN 719 H -0.02 -0.02 -0.08 -0.55 8.53 7.86 3inoA1 ASN 719 HA -0.05 0.03 0.51 -0.75 4.76 4.49 3inoA1 ASN 719 HB2 -0.02 -0.02 -0.01 -0.04 2.88 2.79 3inoA1 ASN 719 HB3 -0.03 0.05 -0.04 -0.04 2.79 2.73 3inoA1 ASN 719 HD21 -0.02 0.02 0.03 -0.04 7.03 7.03 3inoA1 ASN 719 HD22 -0.02 0.00 0.01 -0.04 7.74 7.70 3inoA1 GLY 720 H -0.06 0.10 0.11 -0.55 8.43 8.04 3inoA1 GLY 720 HA2 -0.03 -0.05 0.36 -0.51 4.01 3.77 3inoA1 GLY 720 HA3 -0.03 0.10 0.44 -0.51 4.01 4.01 3inoA1 ILE 721 H -0.04 0.34 -0.71 -0.55 8.25 7.29 3inoA1 ILE 721 HA -0.02 0.03 0.47 -0.75 4.18 3.90 3inoA1 ILE 721 HB -0.05 -0.06 -0.10 -0.04 1.89 1.64 3inoA1 ILE 721 HG12 -0.01 0.03 0.01 -0.04 1.49 1.48 3inoA1 ILE 721 HG13 -0.02 -0.04 0.17 -0.04 1.21 1.28 3inoA1 ILE 721 HG23 -0.01 0.04 -0.02 -0.04 0.93 0.90 3inoA1 ILE 721 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.82 3inoA1 LYS 722 H -0.02 0.18 0.19 -0.55 8.42 8.22 3inoA1 LYS 722 HA -0.02 0.12 0.81 -0.75 4.32 4.48 3inoA1 LYS 722 HB2 -0.00 0.04 0.15 -0.04 1.87 2.02 3inoA1 LYS 722 HB3 0.00 -0.03 0.15 -0.04 1.79 1.87 3inoA1 LYS 722 HG2 0.01 -0.02 -0.07 -0.04 1.46 1.33 3inoA1 LYS 722 HG3 0.00 0.01 0.09 -0.04 1.46 1.53 3inoA1 LYS 722 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 3inoA1 LYS 722 HD3 0.01 0.01 0.02 -0.04 1.68 1.69 3inoA1 LYS 722 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 3inoA1 LYS 722 HE3 0.02 -0.01 0.00 -0.04 2.99 2.97 3inoA1 LYS 723 H -0.01 0.21 0.18 -0.55 8.42 8.24 3inoA1 LYS 723 HA 0.01 0.20 0.86 -0.75 4.32 4.63 3inoA1 LYS 723 HB2 0.04 -0.03 -0.16 -0.04 1.87 1.68 3inoA1 LYS 723 HB3 -0.05 0.06 -0.50 -0.04 1.79 1.26 3inoA1 LYS 723 HG2 -0.16 0.06 -0.11 -0.04 1.46 1.21 3inoA1 LYS 723 HG3 -0.16 -0.07 -0.30 -0.04 1.46 0.89 3inoA1 LYS 723 HD2 -0.35 -0.04 -0.20 -0.04 1.69 1.06 3inoA1 LYS 723 HD3 -0.24 0.09 -0.20 -0.04 1.68 1.28 3inoA1 LYS 723 HE2 -2.19 -0.04 -0.18 -0.04 2.99 0.54 3inoA1 LYS 723 HE3 -0.70 -0.03 -0.17 -0.04 2.99 2.05 3inoA1 ILE 724 H 0.11 0.56 0.22 -0.55 8.25 8.59 3inoA1 ILE 724 HA 0.10 0.15 0.98 -0.75 4.18 4.65 3inoA1 ILE 724 HB 0.01 -0.06 0.07 -0.04 1.89 1.87 3inoA1 ILE 724 HG12 0.03 0.05 -0.20 -0.04 1.49 1.33 3inoA1 ILE 724 HG13 0.02 -0.00 -0.29 -0.04 1.21 0.90 3inoA1 ILE 724 HG23 0.02 0.02 -0.12 -0.04 0.93 0.81 3inoA1 ILE 724 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.72 3inoA1 LEU 725 H 0.09 0.17 0.12 -0.55 8.37 8.19 3inoA1 LEU 725 HA -0.36 0.07 0.45 -0.75 4.35 3.76 3inoA1 LEU 725 HB2 -0.07 -0.00 0.04 -0.04 1.64 1.56 3inoA1 LEU 725 HB3 -0.04 -0.01 0.14 -0.04 1.64 1.69 3inoA1 LEU 725 HG -0.17 -0.00 -0.32 -0.04 1.64 1.11 3inoA1 LEU 725 HD13 -0.54 0.02 -0.08 -0.04 0.93 0.30 3inoA1 LEU 725 HD23 -0.08 0.00 -0.08 -0.04 0.89 0.68 3inoA1 ILE 726 H -0.11 0.63 0.57 -0.55 8.25 8.79 3inoA1 ILE 726 HA -0.03 0.22 1.04 -0.75 4.18 4.65 3inoA1 ILE 726 HB -0.13 0.04 0.06 -0.04 1.89 1.82 3inoA1 ILE 726 HG12 -0.21 -0.08 -0.13 -0.04 1.49 1.03 3inoA1 ILE 726 HG13 -0.02 0.15 0.01 -0.04 1.21 1.30 3inoA1 ILE 726 HG23 -0.20 -0.00 -0.29 -0.04 0.93 0.40 3inoA1 ILE 726 HD13 0.00 -0.01 -0.28 -0.04 0.88 0.55 3inoA1 PHE 727 H -0.03 0.33 0.24 -0.55 8.34 8.33 3inoA1 PHE 727 HA -0.05 0.15 0.57 -0.75 4.62 4.54 3inoA1 PHE 727 HB2 -0.02 0.16 -0.12 -0.04 3.15 3.12 3inoA1 PHE 727 HB3 -0.05 -0.13 0.06 -0.04 3.06 2.90 3inoA1 PHE 727 HD2 -0.02 0.04 -0.17 -0.04 7.28 7.09 3inoA1 PHE 727 HE2 0.01 0.01 -0.07 -0.04 7.38 7.30 3inoA1 PHE 727 HZ 0.02 -0.02 -0.09 -0.04 7.32 7.20 3inoA1 SER 728 H -0.57 0.26 0.01 -0.55 8.46 7.62 3inoA1 SER 728 HA -0.21 0.29 0.70 -0.75 4.49 4.52 3inoA1 SER 728 HB2 -0.17 -0.00 -0.12 -0.04 3.95 3.61 3inoA1 SER 728 HB3 -0.18 0.00 0.06 -0.04 3.93 3.77 3inoA1 LYS 729 H -0.25 0.52 0.21 -0.55 8.42 8.34 3inoA1 LYS 729 HA -0.27 0.16 0.93 -0.75 4.32 4.39 3inoA1 LYS 729 HB2 -0.30 -0.06 -0.05 -0.04 1.87 1.42 3inoA1 LYS 729 HB3 -0.17 0.12 -0.07 -0.04 1.79 1.62 3inoA1 LYS 729 HG2 -0.90 -0.11 -0.39 -0.04 1.46 0.02 3inoA1 LYS 729 HG3 -0.36 0.03 -0.06 -0.04 1.46 1.03 3inoA1 LYS 729 HD2 -0.18 -0.02 0.10 -0.04 1.69 1.55 3inoA1 LYS 729 HD3 -0.25 0.11 0.19 -0.04 1.68 1.69 3inoA1 LYS 729 HE2 -0.09 0.03 0.05 -0.04 2.99 2.93 3inoA1 LYS 729 HE3 -0.12 -0.02 0.06 -0.04 2.99 2.88 3inoA1 LYS 730 H -0.26 0.12 0.14 -0.55 8.42 7.87 3inoA1 LYS 730 HA -0.13 0.32 0.66 -0.75 4.32 4.41 3inoA1 LYS 730 HB2 -0.73 -0.08 0.16 -0.04 1.87 1.18 3inoA1 LYS 730 HB3 -0.48 0.16 0.21 -0.04 1.79 1.63 3inoA1 LYS 730 HG2 -0.09 0.18 -0.13 -0.04 1.46 1.38 3inoA1 LYS 730 HG3 -0.16 -0.07 -0.02 -0.04 1.46 1.16 3inoA1 LYS 730 HD2 -0.10 -0.03 0.04 -0.04 1.69 1.56 3inoA1 LYS 730 HD3 0.01 -0.03 0.10 -0.04 1.68 1.72 3inoA1 LYS 730 HE2 0.09 -0.04 0.02 -0.04 2.99 3.02 3inoA1 LYS 730 HE3 0.03 0.13 0.03 -0.04 2.99 3.14 3inoA1 GLY 731 H -0.07 0.60 0.15 -0.55 8.43 8.57 3inoA1 GLY 731 HA2 -0.01 -0.01 0.46 -0.51 4.01 3.93 3inoA1 GLY 731 HA3 -0.02 -0.02 0.34 -0.51 4.01 3.79 3inoA1 TYR 732 H -0.34 0.35 -0.08 -0.55 8.29 7.67 3inoA1 TYR 732 HA 0.01 0.18 0.44 -0.75 4.56 4.43 3inoA1 TYR 732 HB2 0.00 0.02 0.14 -0.04 3.06 3.18 3inoA1 TYR 732 HB3 -0.01 -0.05 0.07 -0.04 2.98 2.94 3inoA1 TYR 732 HD2 -0.00 -0.00 -0.19 -0.04 7.15 6.91 3inoA1 TYR 732 HE2 -0.00 -0.02 -0.02 -0.04 6.85 6.76 3inoA1 GLU 733 H -0.30 0.36 -0.55 -0.55 8.60 7.57 3inoA1 GLU 733 HA 0.01 0.13 0.71 -0.75 4.29 4.39 3inoA1 GLU 733 HB2 -0.19 0.08 0.08 -0.04 2.09 2.02 3inoA1 GLU 733 HB3 -0.09 -0.02 0.17 -0.04 1.99 2.01 3inoA1 GLU 733 HG2 -0.07 0.06 -0.03 -0.04 2.34 2.26 3inoA1 GLU 733 HG3 -0.72 -0.10 -0.08 -0.04 2.34 1.41 3inoA1 ILE 734 H 0.02 0.49 -0.34 -0.55 8.25 7.87 3inoA1 ILE 734 HA 0.11 0.07 0.73 -0.75 4.18 4.33 3inoA1 ILE 734 HB 0.06 0.14 0.05 -0.04 1.89 2.10 3inoA1 ILE 734 HG12 0.27 -0.03 -0.24 -0.04 1.49 1.45 3inoA1 ILE 734 HG13 0.05 0.24 -0.41 -0.04 1.21 1.05 3inoA1 ILE 734 HG23 0.12 -0.07 -0.40 -0.04 0.93 0.54 3inoA1 ILE 734 HD13 0.17 -0.02 -0.21 -0.04 0.88 0.78 3inoA1 GLY 735 H 0.07 0.57 0.19 -0.55 8.43 8.71 3inoA1 GLY 735 HA2 0.05 0.16 0.48 -0.51 4.01 4.18 3inoA1 GLY 735 HA3 0.04 0.06 0.33 -0.51 4.01 3.93