============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 12 1.000 4.495 1.606 -4.197 -99.200 -91.000 PHE 18 1.000 -7.333 0.460 -14.595 -99.200 -91.000 PHE 20 1.000 -6.294 -5.713 -4.773 -99.200 -91.000 TRP 22 1.040 -10.036 0.375 2.317 -99.200 -91.000 TRP6 22 1.020 -9.628 -0.889 4.267 -99.200 -91.000 PHE 29 1.000 0.397 -7.708 0.016 -99.200 -91.000 HIS 34 0.900 -2.545 -7.217 13.115 -99.200 -91.000 TYR 37 0.840 -0.559 2.936 5.053 -99.200 -91.000 PHE 55 1.000 2.649 -7.579 6.073 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dgvA4 GLY 644 HA2 0.00 0.03 0.21 -0.51 4.01 3.73 2dgvA4 GLY 644 HA3 0.00 -0.01 0.18 -0.51 4.01 3.67 2dgvA4 SER 645 H 0.00 0.16 0.09 -0.55 8.46 8.16 2dgvA4 SER 645 HA 0.00 0.05 0.35 -0.75 4.49 4.13 2dgvA4 SER 645 HB2 0.00 -0.01 0.14 -0.04 3.95 4.04 2dgvA4 SER 645 HB3 0.00 -0.03 0.09 -0.04 3.93 3.95 2dgvA4 SER 646 H 0.00 0.08 -0.24 -0.55 8.46 7.76 2dgvA4 SER 646 HA 0.00 0.13 0.64 -0.75 4.49 4.51 2dgvA4 SER 646 HB2 0.00 0.03 -0.10 -0.04 3.95 3.84 2dgvA4 SER 646 HB3 0.00 -0.05 -0.02 -0.04 3.93 3.82 2dgvA4 GLY 647 H 0.00 -0.05 -0.50 -0.55 8.43 7.34 2dgvA4 GLY 647 HA2 0.00 0.01 0.28 -0.51 4.01 3.80 2dgvA4 GLY 647 HA3 0.00 -0.02 0.34 -0.51 4.01 3.82 2dgvA4 SER 648 H 0.01 0.07 0.21 -0.55 8.46 8.21 2dgvA4 SER 648 HA 0.01 0.16 0.73 -0.75 4.49 4.63 2dgvA4 SER 648 HB2 0.01 -0.00 0.05 -0.04 3.95 3.97 2dgvA4 SER 648 HB3 0.01 -0.01 0.14 -0.04 3.93 4.03 2dgvA4 SER 649 H 0.01 0.29 0.13 -0.55 8.46 8.35 2dgvA4 SER 649 HA 0.01 0.11 0.88 -0.75 4.49 4.74 2dgvA4 SER 649 HB2 0.01 -0.05 -0.01 -0.04 3.95 3.86 2dgvA4 SER 649 HB3 0.01 0.14 -0.20 -0.04 3.93 3.84 2dgvA4 GLY 650 H 0.01 0.17 0.11 -0.55 8.43 8.18 2dgvA4 GLY 650 HA2 0.02 -0.02 0.30 -0.51 4.01 3.81 2dgvA4 GLY 650 HA3 0.02 0.10 0.40 -0.51 4.01 4.02 2dgvA4 ALA 651 H 0.03 0.05 -0.27 -0.55 8.40 7.66 2dgvA4 ALA 651 HA 0.05 0.11 0.46 -0.75 4.34 4.21 2dgvA4 ALA 651 HB3 0.03 0.01 0.01 -0.04 1.41 1.43 2dgvA4 CYS 652 H 0.07 0.19 0.36 -0.55 8.50 8.58 2dgvA4 CYS 652 HA 0.13 0.16 0.88 -0.75 4.58 5.00 2dgvA4 CYS 652 HB2 0.14 0.10 -0.03 -0.04 2.97 3.14 2dgvA4 CYS 652 HB3 0.09 -0.01 -0.22 -0.04 2.97 2.79 2dgvA4 GLN 653 H 0.10 0.02 0.25 -0.55 8.47 8.29 2dgvA4 GLN 653 HA 0.10 0.29 0.95 -0.75 4.36 4.94 2dgvA4 GLN 653 HB2 0.10 -0.01 0.11 -0.04 2.15 2.31 2dgvA4 GLN 653 HB3 0.09 0.01 0.15 -0.04 2.02 2.22 2dgvA4 GLN 653 HG2 0.08 0.10 -0.03 -0.04 2.40 2.51 2dgvA4 GLN 653 HG3 0.08 -0.04 -0.08 -0.04 2.39 2.31 2dgvA4 GLN 653 HE21 0.15 0.08 -0.06 -0.04 6.97 7.10 2dgvA4 GLN 653 HE22 0.17 -0.00 -0.08 -0.04 7.69 7.74 2dgvA4 ILE 654 H 0.01 0.36 0.36 -0.55 8.25 8.43 2dgvA4 ILE 654 HA 0.10 -0.05 1.02 -0.75 4.18 4.49 2dgvA4 ILE 654 HB 0.09 0.20 0.17 -0.04 1.89 2.31 2dgvA4 ILE 654 HG12 0.03 0.23 0.09 -0.04 1.49 1.79 2dgvA4 ILE 654 HG13 -0.21 -0.18 -0.14 -0.04 1.21 0.64 2dgvA4 ILE 654 HG23 0.17 0.04 -0.35 -0.04 0.93 0.74 2dgvA4 ILE 654 HD13 -0.15 0.00 -0.16 -0.04 0.88 0.53 2dgvA4 PHE 655 H 0.16 0.65 0.31 -0.55 8.34 8.91 2dgvA4 PHE 655 HA -0.05 0.27 1.12 -0.75 4.62 5.21 2dgvA4 PHE 655 HB2 -0.00 -0.11 -0.09 -0.04 3.15 2.91 2dgvA4 PHE 655 HB3 0.00 0.01 -0.03 -0.04 3.06 3.00 2dgvA4 PHE 655 HD2 -0.00 -0.04 -0.06 -0.04 7.28 7.14 2dgvA4 PHE 655 HE2 0.00 -0.03 0.01 -0.04 7.38 7.31 2dgvA4 PHE 655 HZ 0.00 -0.04 -0.01 -0.04 7.32 7.24 2dgvA4 VAL 656 H -0.89 0.42 0.32 -0.55 8.24 7.54 2dgvA4 VAL 656 HA 0.05 0.39 0.80 -0.75 4.13 4.61 2dgvA4 VAL 656 HB -0.18 -0.20 -0.10 -0.04 2.12 1.60 2dgvA4 VAL 656 HG13 -0.00 0.00 -0.08 -0.04 0.97 0.85 2dgvA4 VAL 656 HG23 -0.06 0.06 -0.40 -0.04 0.95 0.51 2dgvA4 ARG 657 H -0.00 0.18 0.25 -0.55 8.46 8.34 2dgvA4 ARG 657 HA -0.03 0.28 0.92 -0.75 4.34 4.76 2dgvA4 ARG 657 HB2 0.07 -0.04 0.04 -0.04 1.90 1.94 2dgvA4 ARG 657 HB3 0.04 -0.00 0.13 -0.04 1.80 1.93 2dgvA4 ARG 657 HG2 0.24 0.06 0.16 -0.04 1.67 2.08 2dgvA4 ARG 657 HG3 0.39 -0.03 -0.47 -0.04 1.67 1.52 2dgvA4 ARG 657 HD2 0.13 -0.02 -0.06 -0.04 3.22 3.23 2dgvA4 ARG 657 HD3 0.09 -0.00 -0.00 -0.04 3.22 3.26 2dgvA4 ASN 658 H -0.06 0.21 0.23 -0.55 8.53 8.37 2dgvA4 ASN 658 HA -0.11 -0.01 0.32 -0.75 4.76 4.21 2dgvA4 ASN 658 HB2 -0.04 -0.13 -0.22 -0.04 2.88 2.45 2dgvA4 ASN 658 HB3 -0.07 0.14 0.30 -0.04 2.79 3.12 2dgvA4 ASN 658 HD21 -0.04 -0.04 0.02 -0.04 7.03 6.93 2dgvA4 ASN 658 HD22 -0.04 -0.05 0.03 -0.04 7.74 7.64 2dgvA4 LEU 659 H -0.15 0.48 0.10 -0.55 8.37 8.25 2dgvA4 LEU 659 HA -0.31 0.20 0.56 -0.75 4.35 4.04 2dgvA4 LEU 659 HB2 -0.13 -0.20 -0.21 -0.04 1.64 1.06 2dgvA4 LEU 659 HB3 -0.27 0.03 -0.17 -0.04 1.64 1.18 2dgvA4 LEU 659 HG -0.21 0.04 -0.34 -0.04 1.64 1.09 2dgvA4 LEU 659 HD13 -0.04 -0.03 -0.37 -0.04 0.93 0.45 2dgvA4 LEU 659 HD23 -0.92 0.01 -0.12 -0.04 0.89 -0.17 2dgvA4 PRO 660 HA -0.04 0.10 0.33 -0.51 4.44 4.32 2dgvA4 PRO 660 HB2 0.20 -0.26 0.11 -0.04 2.28 2.29 2dgvA4 PRO 660 HB3 0.08 0.08 0.06 -0.04 2.02 2.20 2dgvA4 PRO 660 HG2 0.08 -0.01 0.03 -0.04 2.03 2.09 2dgvA4 PRO 660 HG3 -0.04 0.17 -0.04 -0.04 2.03 2.07 2dgvA4 PRO 660 HD2 -0.67 0.04 0.13 -0.04 3.68 3.14 2dgvA4 PRO 660 HD3 -0.29 0.34 0.21 -0.04 3.65 3.86 2dgvA4 PHE 661 H 0.04 0.19 0.16 -0.55 8.34 8.18 2dgvA4 PHE 661 HA 0.04 0.06 0.33 -0.75 4.62 4.30 2dgvA4 PHE 661 HB2 0.03 -0.04 0.12 -0.04 3.15 3.21 2dgvA4 PHE 661 HB3 0.03 0.03 0.00 -0.04 3.06 3.07 2dgvA4 PHE 661 HD2 0.02 -0.03 0.06 -0.04 7.28 7.29 2dgvA4 PHE 661 HE2 0.02 0.05 0.01 -0.04 7.38 7.41 2dgvA4 PHE 661 HZ 0.01 0.01 -0.00 -0.04 7.32 7.30 2dgvA4 ASP 662 H 0.18 -0.06 -0.56 -0.55 8.40 7.41 2dgvA4 ASP 662 HA 0.10 0.12 0.51 -0.75 4.63 4.61 2dgvA4 ASP 662 HB2 0.10 -0.04 -0.02 -0.04 2.71 2.70 2dgvA4 ASP 662 HB3 0.05 -0.01 -0.04 -0.04 2.70 2.66 2dgvA4 PHE 663 H 0.22 0.05 -0.23 -0.55 8.34 7.83 2dgvA4 PHE 663 HA -0.02 -0.13 0.29 -0.75 4.62 4.01 2dgvA4 PHE 663 HB2 -0.02 -0.03 0.09 -0.04 3.15 3.15 2dgvA4 PHE 663 HB3 -0.02 -0.01 -0.14 -0.04 3.06 2.85 2dgvA4 PHE 663 HD2 -0.02 -0.03 -0.14 -0.04 7.28 7.05 2dgvA4 PHE 663 HE2 0.01 -0.01 -0.09 -0.04 7.38 7.25 2dgvA4 PHE 663 HZ 0.03 0.07 -0.19 -0.04 7.32 7.19 2dgvA4 THR 664 H -0.48 -0.01 0.15 -0.55 8.28 7.39 2dgvA4 THR 664 HA -0.03 0.31 0.86 -0.75 4.39 4.78 2dgvA4 THR 664 HB -0.19 -0.15 0.18 -0.04 4.32 4.11 2dgvA4 THR 664 HG23 -0.08 0.09 -0.02 -0.04 1.22 1.17 2dgvA4 TRP 665 H 0.09 0.21 0.13 -0.55 7.97 7.86 2dgvA4 TRP 665 HA -0.08 0.12 0.28 -0.75 4.62 4.19 2dgvA4 TRP 665 HB2 -0.06 0.12 -0.06 -0.04 3.23 3.19 2dgvA4 TRP 665 HB3 -0.04 0.00 0.15 -0.04 3.23 3.30 2dgvA4 TRP 665 HD1 -0.03 0.04 0.10 -0.04 7.22 7.30 2dgvA4 TRP 665 HE1 -0.03 0.05 0.05 -0.04 10.20 10.23 2dgvA4 TRP 665 HE3 -0.07 -0.04 -0.46 -0.04 7.59 6.97 2dgvA4 TRP 665 HZ2 -0.02 0.03 0.02 -0.04 7.44 7.42 2dgvA4 TRP 665 HZ3 -0.05 0.03 -0.05 -0.04 7.13 7.02 2dgvA4 TRP 665 HH2 -0.03 0.04 0.01 -0.04 7.19 7.17 2dgvA4 LYS 666 H -2.02 0.11 -0.02 -0.55 8.42 5.93 2dgvA4 LYS 666 HA -2.23 0.11 0.32 -0.75 4.32 1.76 2dgvA4 LYS 666 HB2 -1.68 0.05 0.11 -0.04 1.87 0.30 2dgvA4 LYS 666 HB3 -0.85 -0.07 0.06 -0.04 1.79 0.89 2dgvA4 LYS 666 HG2 -0.45 0.04 -0.04 -0.04 1.46 0.96 2dgvA4 LYS 666 HG3 -0.51 0.01 -0.28 -0.04 1.46 0.65 2dgvA4 LYS 666 HD2 -0.29 0.03 -0.01 -0.04 1.69 1.39 2dgvA4 LYS 666 HD3 -0.94 -0.02 0.06 -0.04 1.68 0.74 2dgvA4 LYS 666 HE2 0.03 0.03 0.01 -0.04 2.99 3.02 2dgvA4 LYS 666 HE3 -0.39 -0.03 0.02 -0.04 2.99 2.55 2dgvA4 MET 667 H -0.59 0.03 -0.38 -0.55 8.47 6.98 2dgvA4 MET 667 HA -0.30 0.07 0.30 -0.75 4.52 3.83 2dgvA4 MET 667 HB2 -0.79 -0.05 0.04 -0.04 2.15 1.31 2dgvA4 MET 667 HB3 -0.69 0.08 -0.10 -0.04 2.03 1.28 2dgvA4 MET 667 HG2 -0.26 0.04 -0.02 -0.04 2.63 2.34 2dgvA4 MET 667 HG3 -0.35 -0.04 -0.01 -0.04 2.56 2.12 2dgvA4 MET 667 HE3 -0.26 -0.02 -0.03 -0.04 2.10 1.74 2dgvA4 LEU 668 H -0.43 0.36 -0.26 -0.55 8.37 7.50 2dgvA4 LEU 668 HA 0.41 0.01 0.25 -0.75 4.35 4.27 2dgvA4 LEU 668 HB2 0.27 0.02 -0.01 -0.04 1.64 1.88 2dgvA4 LEU 668 HB3 0.08 0.13 0.09 -0.04 1.64 1.90 2dgvA4 LEU 668 HG 0.01 0.03 -0.31 -0.04 1.64 1.33 2dgvA4 LEU 668 HD13 0.23 -0.01 -0.12 -0.04 0.93 0.98 2dgvA4 LEU 668 HD23 -0.04 0.00 -0.07 -0.04 0.89 0.73 2dgvA4 LYS 669 H -0.01 0.50 -0.37 -0.55 8.42 7.99 2dgvA4 LYS 669 HA 0.04 0.04 0.39 -0.75 4.32 4.04 2dgvA4 LYS 669 HB2 0.21 -0.02 -0.01 -0.04 1.87 2.00 2dgvA4 LYS 669 HB3 0.04 0.15 0.19 -0.04 1.79 2.12 2dgvA4 LYS 669 HG2 0.02 0.01 -0.24 -0.04 1.46 1.21 2dgvA4 LYS 669 HG3 0.02 -0.03 -0.16 -0.04 1.46 1.25 2dgvA4 LYS 669 HD2 0.39 -0.01 -0.06 -0.04 1.69 1.97 2dgvA4 LYS 669 HD3 0.14 -0.04 -0.01 -0.04 1.68 1.74 2dgvA4 LYS 669 HE2 0.02 0.09 -0.16 -0.04 2.99 2.89 2dgvA4 LYS 669 HE3 0.10 -0.00 -0.03 -0.04 2.99 3.02 2dgvA4 ASP 670 H -0.07 0.42 0.11 -0.55 8.40 8.31 2dgvA4 ASP 670 HA -0.01 0.00 0.35 -0.75 4.63 4.22 2dgvA4 ASP 670 HB2 -0.08 -0.03 0.11 -0.04 2.71 2.67 2dgvA4 ASP 670 HB3 -0.11 0.05 0.07 -0.04 2.70 2.66 2dgvA4 LYS 671 H 0.05 0.38 -1.00 -0.55 8.42 7.28 2dgvA4 LYS 671 HA 0.02 -0.00 0.45 -0.75 4.32 4.04 2dgvA4 LYS 671 HB2 0.13 -0.05 -0.07 -0.04 1.87 1.84 2dgvA4 LYS 671 HB3 0.29 0.18 0.07 -0.04 1.79 2.28 2dgvA4 LYS 671 HG2 0.21 -0.06 -0.10 -0.04 1.46 1.47 2dgvA4 LYS 671 HG3 -0.11 0.02 -0.24 -0.04 1.46 1.09 2dgvA4 LYS 671 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.62 2dgvA4 LYS 671 HD3 0.03 -0.00 0.02 -0.04 1.68 1.69 2dgvA4 LYS 671 HE2 0.32 -0.03 -0.11 -0.04 2.99 3.13 2dgvA4 LYS 671 HE3 0.21 -0.01 -0.06 -0.04 2.99 3.09 2dgvA4 PHE 672 H 0.31 0.61 0.08 -0.55 8.34 8.79 2dgvA4 PHE 672 HA 0.12 0.11 0.62 -0.75 4.62 4.72 2dgvA4 PHE 672 HB2 0.02 0.14 0.14 -0.04 3.15 3.41 2dgvA4 PHE 672 HB3 0.28 -0.11 -0.02 -0.04 3.06 3.16 2dgvA4 PHE 672 HD2 0.23 0.12 -0.03 -0.04 7.28 7.57 2dgvA4 PHE 672 HE2 0.07 -0.03 -0.18 -0.04 7.38 7.21 2dgvA4 PHE 672 HZ 0.02 -0.01 -0.14 -0.04 7.32 7.15 2dgvA4 ASN 673 H 0.13 0.37 -0.34 -0.55 8.53 8.15 2dgvA4 ASN 673 HA 0.15 0.10 0.38 -0.75 4.76 4.64 2dgvA4 ASN 673 HB2 0.03 0.21 0.11 -0.04 2.88 3.19 2dgvA4 ASN 673 HB3 0.03 -0.01 -0.04 -0.04 2.79 2.72 2dgvA4 ASN 673 HD21 -0.09 -0.01 0.01 -0.04 7.03 6.89 2dgvA4 ASN 673 HD22 -0.05 0.02 0.02 -0.04 7.74 7.69 2dgvA4 GLU 674 H 0.06 0.23 -0.52 -0.55 8.60 7.83 2dgvA4 GLU 674 HA 0.03 -0.01 0.26 -0.75 4.29 3.82 2dgvA4 GLU 674 HB2 -0.01 0.03 0.00 -0.04 2.09 2.07 2dgvA4 GLU 674 HB3 -0.00 -0.03 -0.01 -0.04 1.99 1.90 2dgvA4 GLU 674 HG2 -0.00 -0.07 0.03 -0.04 2.34 2.26 2dgvA4 GLU 674 HG3 -0.00 0.15 0.05 -0.04 2.34 2.50 2dgvA4 CYS 675 H 0.11 0.27 -0.37 -0.55 8.50 7.96 2dgvA4 CYS 675 HA 0.01 0.01 0.41 -0.75 4.58 4.25 2dgvA4 CYS 675 HB2 0.04 0.01 0.08 -0.04 2.97 3.05 2dgvA4 CYS 675 HB3 0.07 0.01 0.05 -0.04 2.97 3.07 2dgvA4 GLY 676 H 0.32 0.28 -0.08 -0.55 8.43 8.40 2dgvA4 GLY 676 HA2 0.13 0.16 0.50 -0.51 4.01 4.28 2dgvA4 GLY 676 HA3 0.18 -0.16 0.30 -0.51 4.01 3.82 2dgvA4 HIS 677 H 0.31 0.04 0.14 -0.55 8.41 8.36 2dgvA4 HIS 677 HA 0.11 0.17 0.71 -0.75 4.63 4.87 2dgvA4 HIS 677 HB2 0.08 0.04 0.10 -0.04 3.26 3.44 2dgvA4 HIS 677 HB3 0.11 -0.14 0.21 -0.04 3.20 3.34 2dgvA4 HIS 677 HD2 0.05 -0.01 0.00 -0.04 6.97 6.97 2dgvA4 HIS 677 HE1 0.03 0.01 -0.07 -0.04 7.75 7.67 2dgvA4 VAL 678 H -0.08 0.21 0.16 -0.55 8.24 7.98 2dgvA4 VAL 678 HA -0.28 0.19 0.66 -0.75 4.13 3.94 2dgvA4 VAL 678 HB -0.09 -0.04 -0.01 -0.04 2.12 1.94 2dgvA4 VAL 678 HG13 -0.20 -0.01 -0.25 -0.04 0.97 0.47 2dgvA4 VAL 678 HG23 -0.25 0.05 -0.26 -0.04 0.95 0.45 2dgvA4 LEU 679 H -0.08 0.70 0.30 -0.55 8.37 8.74 2dgvA4 LEU 679 HA 0.11 0.19 0.90 -0.75 4.35 4.79 2dgvA4 LEU 679 HB2 0.07 -0.08 0.05 -0.04 1.64 1.63 2dgvA4 LEU 679 HB3 0.07 -0.01 -0.03 -0.04 1.64 1.63 2dgvA4 LEU 679 HG 0.18 0.03 -0.30 -0.04 1.64 1.51 2dgvA4 LEU 679 HD13 0.05 0.01 -0.23 -0.04 0.93 0.71 2dgvA4 LEU 679 HD23 0.14 0.02 -0.14 -0.04 0.89 0.87 2dgvA4 TYR 680 H 0.06 0.14 0.21 -0.55 8.29 8.14 2dgvA4 TYR 680 HA -0.08 0.18 0.81 -0.75 4.56 4.72 2dgvA4 TYR 680 HB2 -0.05 0.06 0.02 -0.04 3.06 3.05 2dgvA4 TYR 680 HB3 -0.07 -0.07 0.14 -0.04 2.98 2.94 2dgvA4 TYR 680 HD2 -0.08 -0.02 -0.04 -0.04 7.15 6.97 2dgvA4 TYR 680 HE2 -0.06 0.02 -0.15 -0.04 6.85 6.61 2dgvA4 ALA 681 H 0.02 0.24 0.12 -0.55 8.40 8.24 2dgvA4 ALA 681 HA -0.46 0.35 0.75 -0.75 4.34 4.22 2dgvA4 ALA 681 HB3 0.05 0.02 -0.08 -0.04 1.41 1.36 2dgvA4 ASP 682 H -0.33 0.42 0.27 -0.55 8.40 8.21 2dgvA4 ASP 682 HA 0.04 0.06 0.60 -0.75 4.63 4.57 2dgvA4 ASP 682 HB2 0.06 0.04 -0.32 -0.04 2.71 2.45 2dgvA4 ASP 682 HB3 0.01 0.00 -0.13 -0.04 2.70 2.53 2dgvA4 ILE 683 H 0.07 0.16 0.09 -0.55 8.25 8.03 2dgvA4 ILE 683 HA -0.01 0.15 0.93 -0.75 4.18 4.50 2dgvA4 ILE 683 HB 0.10 -0.05 0.11 -0.04 1.89 2.00 2dgvA4 ILE 683 HG12 0.16 -0.20 -0.35 -0.04 1.49 1.06 2dgvA4 ILE 683 HG13 0.12 0.03 -0.35 -0.04 1.21 0.98 2dgvA4 ILE 683 HG23 0.07 0.07 -0.17 -0.04 0.93 0.86 2dgvA4 ILE 683 HD13 0.18 0.04 -0.34 -0.04 0.88 0.71 2dgvA4 LYS 684 H -0.05 0.28 0.36 -0.55 8.42 8.46 2dgvA4 LYS 684 HA 0.03 -0.05 0.42 -0.75 4.32 3.97 2dgvA4 LYS 684 HB2 0.01 0.17 0.12 -0.04 1.87 2.13 2dgvA4 LYS 684 HB3 0.07 0.01 0.03 -0.04 1.79 1.85 2dgvA4 LYS 684 HG2 -0.06 -0.08 0.01 -0.04 1.46 1.29 2dgvA4 LYS 684 HG3 0.07 0.03 -0.06 -0.04 1.46 1.46 2dgvA4 LYS 684 HD2 0.10 0.03 -0.00 -0.04 1.69 1.77 2dgvA4 LYS 684 HD3 0.06 -0.04 -0.04 -0.04 1.68 1.62 2dgvA4 LYS 684 HE2 0.12 -0.01 -0.07 -0.04 2.99 2.99 2dgvA4 LYS 684 HE3 0.08 -0.04 -0.12 -0.04 2.99 2.87 2dgvA4 MET 685 H 0.04 0.14 0.26 -0.55 8.47 8.37 2dgvA4 MET 685 HA 0.05 0.22 0.88 -0.75 4.52 4.92 2dgvA4 MET 685 HB2 0.04 -0.07 -0.03 -0.04 2.15 2.05 2dgvA4 MET 685 HB3 0.05 -0.10 -0.11 -0.04 2.03 1.83 2dgvA4 MET 685 HG2 0.06 0.03 -0.30 -0.04 2.63 2.38 2dgvA4 MET 685 HG3 0.05 0.24 -0.18 -0.04 2.56 2.63 2dgvA4 MET 685 HE3 0.07 -0.01 -0.17 -0.04 2.10 1.96 2dgvA4 GLU 686 H 0.05 0.61 0.21 -0.55 8.60 8.92 2dgvA4 GLU 686 HA 0.04 0.14 0.96 -0.75 4.29 4.67 2dgvA4 GLU 686 HB2 0.04 0.04 -0.09 -0.04 2.09 2.05 2dgvA4 GLU 686 HB3 0.05 0.08 0.11 -0.04 1.99 2.19 2dgvA4 GLU 686 HG2 0.03 0.02 -0.05 -0.04 2.34 2.31 2dgvA4 GLU 686 HG3 0.03 0.01 -0.31 -0.04 2.34 2.03 2dgvA4 ASN 687 H 0.03 0.20 0.09 -0.55 8.53 8.30 2dgvA4 ASN 687 HA 0.02 0.03 0.32 -0.75 4.76 4.38 2dgvA4 ASN 687 HB2 0.02 0.08 -0.29 -0.04 2.88 2.65 2dgvA4 ASN 687 HB3 0.02 0.04 0.22 -0.04 2.79 3.03 2dgvA4 ASN 687 HD21 0.02 0.02 -0.09 -0.04 7.03 6.94 2dgvA4 ASN 687 HD22 0.02 0.02 -0.00 -0.04 7.74 7.73 2dgvA4 GLY 688 H 0.03 -0.01 -0.34 -0.55 8.43 7.56 2dgvA4 GLY 688 HA2 0.03 -0.03 0.21 -0.51 4.01 3.72 2dgvA4 GLY 688 HA3 0.03 0.13 0.51 -0.51 4.01 4.17 2dgvA4 LYS 689 H 0.05 -0.10 -0.29 -0.55 8.42 7.53 2dgvA4 LYS 689 HA 0.07 0.15 0.93 -0.75 4.32 4.72 2dgvA4 LYS 689 HB2 0.05 0.05 0.16 -0.04 1.87 2.10 2dgvA4 LYS 689 HB3 0.07 0.02 0.02 -0.04 1.79 1.86 2dgvA4 LYS 689 HG2 0.04 -0.01 -0.05 -0.04 1.46 1.39 2dgvA4 LYS 689 HG3 0.04 0.10 -0.51 -0.04 1.46 1.05 2dgvA4 LYS 689 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.62 2dgvA4 LYS 689 HD3 0.04 -0.03 -0.03 -0.04 1.68 1.61 2dgvA4 LYS 689 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 2dgvA4 LYS 689 HE3 0.03 -0.00 -0.00 -0.04 2.99 2.97 2dgvA4 SER 690 H 0.12 0.18 0.12 -0.55 8.46 8.34 2dgvA4 SER 690 HA 0.08 0.05 0.47 -0.75 4.49 4.33 2dgvA4 SER 690 HB2 0.32 -0.00 0.13 -0.04 3.95 4.36 2dgvA4 SER 690 HB3 0.12 0.03 0.10 -0.04 3.93 4.15 2dgvA4 LYS 691 H 0.04 0.32 0.29 -0.55 8.42 8.51 2dgvA4 LYS 691 HA 0.02 0.23 0.87 -0.75 4.32 4.69 2dgvA4 LYS 691 HB2 0.04 0.17 0.04 -0.04 1.87 2.08 2dgvA4 LYS 691 HB3 0.04 -0.03 0.16 -0.04 1.79 1.92 2dgvA4 LYS 691 HG2 0.06 0.11 -0.25 -0.04 1.46 1.34 2dgvA4 LYS 691 HG3 0.05 -0.04 -0.15 -0.04 1.46 1.28 2dgvA4 LYS 691 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.65 2dgvA4 LYS 691 HD3 0.04 0.01 0.05 -0.04 1.68 1.74 2dgvA4 LYS 691 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.97 2dgvA4 LYS 691 HE3 0.06 0.06 -0.09 -0.04 2.99 2.98 2dgvA4 GLY 692 H -0.05 0.10 -0.15 -0.55 8.43 7.78 2dgvA4 GLY 692 HA2 -0.10 0.13 0.19 -0.51 4.01 3.72 2dgvA4 GLY 692 HA3 -0.19 0.06 0.34 -0.51 4.01 3.71 2dgvA4 CYS 693 H -0.04 0.10 -0.53 -0.55 8.50 7.48 2dgvA4 CYS 693 HA -0.15 0.13 0.72 -0.75 4.58 4.52 2dgvA4 CYS 693 HB2 -0.08 0.12 0.22 -0.04 2.97 3.19 2dgvA4 CYS 693 HB3 0.05 0.01 0.08 -0.04 2.97 3.06 2dgvA4 GLY 694 H -0.38 0.23 0.11 -0.55 8.43 7.84 2dgvA4 GLY 694 HA2 -0.23 -0.06 0.93 -0.51 4.01 4.14 2dgvA4 GLY 694 HA3 -0.18 0.08 0.46 -0.51 4.01 3.86 2dgvA4 VAL 695 H -0.29 0.39 0.33 -0.55 8.24 8.12 2dgvA4 VAL 695 HA -0.33 0.23 0.74 -0.75 4.13 4.03 2dgvA4 VAL 695 HB -0.15 0.00 0.09 -0.04 2.12 2.02 2dgvA4 VAL 695 HG13 -0.08 -0.01 -0.04 -0.04 0.97 0.80 2dgvA4 VAL 695 HG23 -0.33 -0.04 -0.11 -0.04 0.95 0.42 2dgvA4 VAL 696 H -0.26 0.41 0.24 -0.55 8.24 8.07 2dgvA4 VAL 696 HA -0.42 0.36 0.96 -0.75 4.13 4.28 2dgvA4 VAL 696 HB -0.63 -0.03 0.01 -0.04 2.12 1.42 2dgvA4 VAL 696 HG13 -0.63 0.02 -0.12 -0.04 0.97 0.20 2dgvA4 VAL 696 HG23 -0.74 -0.02 -0.34 -0.04 0.95 -0.19 2dgvA4 LYS 697 H -0.26 0.60 0.33 -0.55 8.42 8.54 2dgvA4 LYS 697 HA 0.01 0.27 1.00 -0.75 4.32 4.84 2dgvA4 LYS 697 HB2 0.16 -0.02 0.06 -0.04 1.87 2.02 2dgvA4 LYS 697 HB3 0.07 -0.22 0.14 -0.04 1.79 1.74 2dgvA4 LYS 697 HG2 0.09 0.17 -0.05 -0.04 1.46 1.63 2dgvA4 LYS 697 HG3 0.10 -0.06 -0.03 -0.04 1.46 1.43 2dgvA4 LYS 697 HD2 0.06 0.03 -0.02 -0.04 1.69 1.73 2dgvA4 LYS 697 HD3 0.10 -0.06 -0.01 -0.04 1.68 1.66 2dgvA4 LYS 697 HE2 0.06 -0.12 -0.13 -0.04 2.99 2.77 2dgvA4 LYS 697 HE3 0.06 0.16 -0.05 -0.04 2.99 3.12 2dgvA4 PHE 698 H 0.23 0.41 0.15 -0.55 8.34 8.58 2dgvA4 PHE 698 HA 0.10 0.30 0.99 -0.75 4.62 5.25 2dgvA4 PHE 698 HB2 0.06 0.13 0.11 -0.04 3.15 3.40 2dgvA4 PHE 698 HB3 0.07 -0.19 0.13 -0.04 3.06 3.04 2dgvA4 PHE 698 HD2 0.07 0.14 -0.19 -0.04 7.28 7.26 2dgvA4 PHE 698 HE2 0.09 0.07 -0.21 -0.04 7.38 7.29 2dgvA4 PHE 698 HZ 0.38 0.04 -0.13 -0.04 7.32 7.57 2dgvA4 GLU 699 H 0.27 0.25 0.23 -0.55 8.60 8.80 2dgvA4 GLU 699 HA 0.07 0.12 0.53 -0.75 4.29 4.25 2dgvA4 GLU 699 HB2 0.07 -0.08 0.17 -0.04 2.09 2.20 2dgvA4 GLU 699 HB3 -0.01 0.01 0.06 -0.04 1.99 2.02 2dgvA4 GLU 699 HG2 -0.03 0.01 -0.04 -0.04 2.34 2.24 2dgvA4 GLU 699 HG3 0.03 0.10 0.10 -0.04 2.34 2.54 2dgvA4 SER 700 H 0.13 0.02 0.06 -0.55 8.46 8.13 2dgvA4 SER 700 HA 0.05 0.31 0.90 -0.75 4.49 4.99 2dgvA4 SER 700 HB2 0.03 -0.09 0.08 -0.04 3.95 3.93 2dgvA4 SER 700 HB3 0.02 -0.02 0.10 -0.04 3.93 3.99 2dgvA4 PRO 701 HA 0.05 0.25 0.07 -0.51 4.44 4.30 2dgvA4 PRO 701 HB2 0.02 0.01 -0.10 -0.04 2.28 2.17 2dgvA4 PRO 701 HB3 0.03 0.02 -0.17 -0.04 2.02 1.86 2dgvA4 PRO 701 HG2 0.01 -0.02 0.10 -0.04 2.03 2.09 2dgvA4 PRO 701 HG3 0.02 0.10 0.08 -0.04 2.03 2.18 2dgvA4 PRO 701 HD2 0.02 0.07 0.24 -0.04 3.68 3.97 2dgvA4 PRO 701 HD3 0.03 0.27 0.17 -0.04 3.65 4.08 2dgvA4 GLU 702 H 0.00 0.13 -0.08 -0.55 8.60 8.11 2dgvA4 GLU 702 HA -0.02 0.09 0.34 -0.75 4.29 3.95 2dgvA4 GLU 702 HB2 -0.02 0.07 -0.01 -0.04 2.09 2.09 2dgvA4 GLU 702 HB3 -0.01 0.03 0.09 -0.04 1.99 2.06 2dgvA4 GLU 702 HG2 -0.00 -0.13 0.02 -0.04 2.34 2.19 2dgvA4 GLU 702 HG3 -0.02 0.07 -0.08 -0.04 2.34 2.27 2dgvA4 VAL 703 H -0.05 0.02 -0.37 -0.55 8.24 7.29 2dgvA4 VAL 703 HA -0.15 0.08 0.28 -0.75 4.13 3.58 2dgvA4 VAL 703 HB -0.19 0.10 0.07 -0.04 2.12 2.06 2dgvA4 VAL 703 HG13 -0.61 0.02 -0.29 -0.04 0.97 0.05 2dgvA4 VAL 703 HG23 -0.01 -0.02 0.04 -0.04 0.95 0.92 2dgvA4 ALA 704 H -0.17 0.26 -0.18 -0.55 8.40 7.76 2dgvA4 ALA 704 HA -0.31 -0.02 0.24 -0.75 4.34 3.49 2dgvA4 ALA 704 HB3 0.08 0.05 0.00 -0.04 1.41 1.50 2dgvA4 GLU 705 H -0.03 0.45 -0.09 -0.55 8.60 8.39 2dgvA4 GLU 705 HA 0.01 -0.06 0.30 -0.75 4.29 3.77 2dgvA4 GLU 705 HB2 -0.02 0.18 0.13 -0.04 2.09 2.34 2dgvA4 GLU 705 HB3 -0.01 -0.03 -0.02 -0.04 1.99 1.89 2dgvA4 GLU 705 HG2 0.01 -0.06 0.06 -0.04 2.34 2.31 2dgvA4 GLU 705 HG3 0.00 0.05 0.05 -0.04 2.34 2.40 2dgvA4 ARG 706 H -0.08 0.42 -0.49 -0.55 8.46 7.75 2dgvA4 ARG 706 HA -0.03 -0.01 0.49 -0.75 4.34 4.04 2dgvA4 ARG 706 HB2 -0.06 0.01 0.11 -0.04 1.90 1.92 2dgvA4 ARG 706 HB3 -0.10 0.02 0.20 -0.04 1.80 1.87 2dgvA4 ARG 706 HG2 -0.04 -0.04 -0.08 -0.04 1.67 1.47 2dgvA4 ARG 706 HG3 -0.03 -0.04 0.02 -0.04 1.67 1.58 2dgvA4 ARG 706 HD2 -0.06 0.04 0.01 -0.04 3.22 3.17 2dgvA4 ARG 706 HD3 -0.03 0.00 -0.02 -0.04 3.22 3.13 2dgvA4 ALA 707 H -0.16 0.59 0.13 -0.55 8.40 8.41 2dgvA4 ALA 707 HA -0.00 -0.02 0.29 -0.75 4.34 3.85 2dgvA4 ALA 707 HB3 0.11 0.01 -0.01 -0.04 1.41 1.48 2dgvA4 CYS 708 H 0.06 0.59 -0.48 -0.55 8.50 8.11 2dgvA4 CYS 708 HA 0.16 -0.06 0.15 -0.75 4.58 4.08 2dgvA4 CYS 708 HB2 0.08 -0.12 -0.19 -0.04 2.97 2.71 2dgvA4 CYS 708 HB3 0.04 0.31 0.03 -0.04 2.97 3.31 2dgvA4 ARG 709 H 0.02 0.42 0.02 -0.55 8.46 8.37 2dgvA4 ARG 709 HA 0.01 0.04 0.58 -0.75 4.34 4.21 2dgvA4 ARG 709 HB2 -0.00 0.12 0.24 -0.04 1.90 2.22 2dgvA4 ARG 709 HB3 -0.00 -0.02 0.02 -0.04 1.80 1.75 2dgvA4 ARG 709 HG2 0.00 -0.02 0.08 -0.04 1.67 1.69 2dgvA4 ARG 709 HG3 0.01 -0.03 0.08 -0.04 1.67 1.68 2dgvA4 ARG 709 HD2 0.00 0.05 0.08 -0.04 3.22 3.31 2dgvA4 ARG 709 HD3 -0.00 -0.01 0.05 -0.04 3.22 3.22 2dgvA4 MET 710 H -0.01 0.67 -0.12 -0.55 8.47 8.47 2dgvA4 MET 710 HA -0.03 0.01 0.37 -0.75 4.52 4.12 2dgvA4 MET 710 HB2 -0.03 -0.00 -0.08 -0.04 2.15 1.99 2dgvA4 MET 710 HB3 -0.06 -0.03 -0.01 -0.04 2.03 1.89 2dgvA4 MET 710 HG2 -0.03 -0.01 0.00 -0.04 2.63 2.55 2dgvA4 MET 710 HG3 -0.03 -0.01 -0.08 -0.04 2.56 2.40 2dgvA4 MET 710 HE3 -0.03 -0.00 -0.09 -0.04 2.10 1.94 2dgvA4 MET 711 H -0.01 0.31 -0.65 -0.55 8.47 7.57 2dgvA4 MET 711 HA -0.13 0.12 0.82 -0.75 4.52 4.59 2dgvA4 MET 711 HB2 0.02 0.09 -0.05 -0.04 2.15 2.17 2dgvA4 MET 711 HB3 -0.21 -0.14 0.04 -0.04 2.03 1.67 2dgvA4 MET 711 HG2 -0.30 0.03 -0.23 -0.04 2.63 2.09 2dgvA4 MET 711 HG3 -1.65 -0.10 -0.11 -0.04 2.56 0.65 2dgvA4 MET 711 HE3 -0.59 0.02 -0.10 -0.04 2.10 1.39 2dgvA4 ASN 712 H 0.01 0.15 0.00 -0.55 8.53 8.14 2dgvA4 ASN 712 HA 0.03 -0.23 0.63 -0.75 4.76 4.44 2dgvA4 ASN 712 HB2 0.03 0.17 0.15 -0.04 2.88 3.19 2dgvA4 ASN 712 HB3 0.01 0.02 0.34 -0.04 2.79 3.12 2dgvA4 ASN 712 HD21 0.01 0.01 0.04 -0.04 7.03 7.05 2dgvA4 ASN 712 HD22 0.01 -0.06 -0.02 -0.04 7.74 7.63 2dgvA4 GLY 713 H 0.00 0.24 0.40 -0.55 8.43 8.52 2dgvA4 GLY 713 HA2 -0.01 0.02 0.38 -0.51 4.01 3.89 2dgvA4 GLY 713 HA3 -0.01 0.07 0.58 -0.51 4.01 4.14 2dgvA4 MET 714 H -0.03 0.30 0.05 -0.55 8.47 8.24 2dgvA4 MET 714 HA -0.04 0.09 0.54 -0.75 4.52 4.35 2dgvA4 MET 714 HB2 -0.08 0.13 0.03 -0.04 2.15 2.19 2dgvA4 MET 714 HB3 -0.08 -0.05 0.21 -0.04 2.03 2.06 2dgvA4 MET 714 HG2 -0.08 -0.09 -0.30 -0.04 2.63 2.12 2dgvA4 MET 714 HG3 -0.06 0.00 -0.07 -0.04 2.56 2.39 2dgvA4 MET 714 HE3 -0.13 -0.03 -0.05 -0.04 2.10 1.86 2dgvA4 LYS 715 H -0.03 0.23 0.18 -0.55 8.42 8.24 2dgvA4 LYS 715 HA -0.04 0.03 0.19 -0.75 4.32 3.75 2dgvA4 LYS 715 HB2 -0.02 0.05 0.19 -0.04 1.87 2.04 2dgvA4 LYS 715 HB3 -0.02 -0.10 -0.01 -0.04 1.79 1.61 2dgvA4 LYS 715 HG2 -0.02 0.07 -0.05 -0.04 1.46 1.42 2dgvA4 LYS 715 HG3 -0.02 0.03 0.01 -0.04 1.46 1.44 2dgvA4 LYS 715 HD2 -0.01 -0.08 -0.13 -0.04 1.69 1.42 2dgvA4 LYS 715 HD3 -0.02 -0.05 -0.22 -0.04 1.68 1.35 2dgvA4 LYS 715 HE2 -0.01 0.04 -0.04 -0.04 2.99 2.93 2dgvA4 LYS 715 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.90 2dgvA4 LEU 716 H -0.06 0.87 0.31 -0.55 8.37 8.94 2dgvA4 LEU 716 HA -0.04 0.10 0.85 -0.75 4.35 4.51 2dgvA4 LEU 716 HB2 -0.13 0.29 0.28 -0.04 1.64 2.03 2dgvA4 LEU 716 HB3 -0.11 -0.10 0.03 -0.04 1.64 1.42 2dgvA4 LEU 716 HG -0.11 0.09 -0.14 -0.04 1.64 1.43 2dgvA4 LEU 716 HD13 -0.40 -0.01 0.01 -0.04 0.93 0.50 2dgvA4 LEU 716 HD23 -0.03 -0.03 -0.01 -0.04 0.89 0.78 2dgvA4 SER 717 H -0.00 0.22 0.15 -0.55 8.46 8.28 2dgvA4 SER 717 HA 0.01 0.03 0.31 -0.75 4.49 4.09 2dgvA4 SER 717 HB2 0.03 -0.04 0.02 -0.04 3.95 3.93 2dgvA4 SER 717 HB3 0.02 0.09 -0.06 -0.04 3.93 3.94 2dgvA4 GLY 718 H -0.01 0.01 -0.73 -0.55 8.43 7.15 2dgvA4 GLY 718 HA2 -0.01 -0.04 0.17 -0.51 4.01 3.62 2dgvA4 GLY 718 HA3 0.00 0.10 0.54 -0.51 4.01 4.13 2dgvA4 ARG 719 H -0.03 0.06 -0.21 -0.55 8.46 7.72 2dgvA4 ARG 719 HA -0.03 0.05 0.74 -0.75 4.34 4.36 2dgvA4 ARG 719 HB2 -0.05 0.13 0.03 -0.04 1.90 1.97 2dgvA4 ARG 719 HB3 -0.07 0.14 -0.01 -0.04 1.80 1.82 2dgvA4 ARG 719 HG2 -0.03 -0.05 0.02 -0.04 1.67 1.57 2dgvA4 ARG 719 HG3 -0.01 0.23 -0.35 -0.04 1.67 1.50 2dgvA4 ARG 719 HD2 0.00 0.02 -0.13 -0.04 3.22 3.07 2dgvA4 ARG 719 HD3 -0.06 -0.03 -0.17 -0.04 3.22 2.92 2dgvA4 GLU 720 H -0.03 0.12 0.07 -0.55 8.60 8.22 2dgvA4 GLU 720 HA -0.04 0.07 0.31 -0.75 4.29 3.87 2dgvA4 GLU 720 HB2 -0.02 -0.03 0.12 -0.04 2.09 2.12 2dgvA4 GLU 720 HB3 -0.02 0.06 -0.08 -0.04 1.99 1.91 2dgvA4 GLU 720 HG2 -0.02 0.12 -0.11 -0.04 2.34 2.29 2dgvA4 GLU 720 HG3 -0.02 -0.11 -0.09 -0.04 2.34 2.08 2dgvA4 ILE 721 H -0.05 0.25 0.22 -0.55 8.25 8.13 2dgvA4 ILE 721 HA -0.05 0.32 0.88 -0.75 4.18 4.58 2dgvA4 ILE 721 HB -0.05 -0.08 0.12 -0.04 1.89 1.83 2dgvA4 ILE 721 HG12 -0.06 0.16 0.28 -0.04 1.49 1.83 2dgvA4 ILE 721 HG13 -0.01 -0.14 -0.07 -0.04 1.21 0.94 2dgvA4 ILE 721 HG23 -0.16 0.09 -0.02 -0.04 0.93 0.79 2dgvA4 ILE 721 HD13 -0.03 0.01 -0.00 -0.04 0.88 0.81 2dgvA4 ASP 722 H 0.01 0.31 0.21 -0.55 8.40 8.38 2dgvA4 ASP 722 HA 0.03 0.14 1.00 -0.75 4.63 5.04 2dgvA4 ASP 722 HB2 0.05 -0.04 0.13 -0.04 2.71 2.80 2dgvA4 ASP 722 HB3 0.05 0.01 -0.02 -0.04 2.70 2.70 2dgvA4 VAL 723 H 0.06 0.15 0.13 -0.55 8.24 8.02 2dgvA4 VAL 723 HA 0.13 0.36 0.99 -0.75 4.13 4.86 2dgvA4 VAL 723 HB 0.12 0.18 0.03 -0.04 2.12 2.41 2dgvA4 VAL 723 HG13 0.31 -0.00 -0.12 -0.04 0.97 1.12 2dgvA4 VAL 723 HG23 0.16 -0.04 -0.23 -0.04 0.95 0.80 2dgvA4 ARG 724 H 0.13 0.47 0.32 -0.55 8.46 8.83 2dgvA4 ARG 724 HA 0.07 0.16 0.68 -0.75 4.34 4.50 2dgvA4 ARG 724 HB2 0.08 -0.01 -0.10 -0.04 1.90 1.83 2dgvA4 ARG 724 HB3 0.05 -0.05 0.12 -0.04 1.80 1.88 2dgvA4 ARG 724 HG2 0.04 0.10 -0.04 -0.04 1.67 1.74 2dgvA4 ARG 724 HG3 0.06 -0.07 -0.77 -0.04 1.67 0.86 2dgvA4 ARG 724 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.15 2dgvA4 ARG 724 HD3 0.03 0.00 -0.10 -0.04 3.22 3.10 2dgvA4 ILE 725 H 0.05 0.16 0.14 -0.55 8.25 8.05 2dgvA4 ILE 725 HA 0.08 0.15 0.67 -0.75 4.18 4.32 2dgvA4 ILE 725 HB 0.04 -0.02 0.11 -0.04 1.89 1.97 2dgvA4 ILE 725 HG12 0.04 -0.02 -0.02 -0.04 1.49 1.45 2dgvA4 ILE 725 HG13 0.03 0.01 -0.01 -0.04 1.21 1.20 2dgvA4 ILE 725 HG23 0.04 0.01 -0.17 -0.04 0.93 0.77 2dgvA4 ILE 725 HD13 0.05 0.04 -0.23 -0.04 0.88 0.70 2dgvA4 ASP 726 H 0.08 0.59 0.26 -0.55 8.40 8.79 2dgvA4 ASP 726 HA 0.05 0.08 0.58 -0.75 4.63 4.59 2dgvA4 ASP 726 HB2 0.14 -0.02 -0.31 -0.04 2.71 2.49 2dgvA4 ASP 726 HB3 0.09 -0.02 -0.06 -0.04 2.70 2.67 2dgvA4 ARG 727 H 0.01 0.24 0.16 -0.55 8.46 8.32 2dgvA4 ARG 727 HA 0.02 0.14 0.38 -0.75 4.34 4.12 2dgvA4 ARG 727 HB2 -0.01 -0.07 0.14 -0.04 1.90 1.92 2dgvA4 ARG 727 HB3 -0.00 0.08 -0.08 -0.04 1.80 1.76 2dgvA4 ARG 727 HG2 -0.00 0.03 -0.01 -0.04 1.67 1.65 2dgvA4 ARG 727 HG3 0.01 0.03 0.00 -0.04 1.67 1.67 2dgvA4 ARG 727 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 2dgvA4 ARG 727 HD3 0.01 0.06 -0.01 -0.04 3.22 3.24 2dgvA4 ASN 728 H 0.00 0.04 -0.10 -0.55 8.53 7.92 2dgvA4 ASN 728 HA 0.01 0.07 0.20 -0.75 4.76 4.28 2dgvA4 ASN 728 HB2 0.00 -0.04 0.04 -0.04 2.88 2.84 2dgvA4 ASN 728 HB3 0.04 -0.02 -0.10 -0.04 2.79 2.66 2dgvA4 ASN 728 HD21 0.04 -0.03 -0.12 -0.04 7.03 6.88 2dgvA4 ASN 728 HD22 0.02 0.00 -0.06 -0.04 7.74 7.65 2dgvA4 ALA 729 H 0.04 -0.01 -0.69 -0.55 8.40 7.20 2dgvA4 ALA 729 HA 0.04 -0.06 0.31 -0.75 4.34 3.87 2dgvA4 ALA 729 HB3 0.06 -0.03 0.13 -0.04 1.41 1.53 2dgvA4 SER 730 H 0.03 0.33 -0.02 -0.55 8.46 8.25 2dgvA4 SER 730 HA 0.01 0.08 0.87 -0.75 4.49 4.71 2dgvA4 SER 730 HB2 0.02 -0.04 0.04 -0.04 3.95 3.92 2dgvA4 SER 730 HB3 0.02 -0.03 -0.04 -0.04 3.93 3.84 2dgvA4 GLY 731 H 0.01 0.09 -0.02 -0.55 8.43 7.96 2dgvA4 GLY 731 HA2 0.01 0.10 0.43 -0.51 4.01 4.04 2dgvA4 GLY 731 HA3 0.01 0.02 0.32 -0.51 4.01 3.84 2dgvA4 PRO 732 HA 0.00 0.01 0.50 -0.51 4.44 4.44 2dgvA4 PRO 732 HB2 0.00 0.09 -0.02 -0.04 2.28 2.31 2dgvA4 PRO 732 HB3 0.00 -0.01 0.11 -0.04 2.02 2.09 2dgvA4 PRO 732 HG2 0.00 0.04 0.07 -0.04 2.03 2.10 2dgvA4 PRO 732 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 2dgvA4 PRO 732 HD2 0.01 0.16 0.12 -0.04 3.68 3.93 2dgvA4 PRO 732 HD3 0.01 0.07 0.09 -0.04 3.65 3.78 2dgvA4 SER 733 H 0.00 0.08 0.22 -0.55 8.46 8.21 2dgvA4 SER 733 HA 0.00 0.17 0.74 -0.75 4.49 4.65 2dgvA4 SER 733 HB2 -0.00 -0.00 0.13 -0.04 3.95 4.04 2dgvA4 SER 733 HB3 -0.00 0.06 0.07 -0.04 3.93 4.02 2dgvA4 SER 734 H -0.00 0.21 0.19 -0.55 8.46 8.31 2dgvA4 SER 734 HA -0.00 0.19 0.77 -0.75 4.49 4.70 2dgvA4 SER 734 HB2 0.00 0.00 -0.02 -0.04 3.95 3.89 2dgvA4 SER 734 HB3 0.00 -0.06 0.05 -0.04 3.93 3.88 2dgvA4 GLY 735 H -0.00 0.14 0.05 -0.55 8.43 8.08 2dgvA4 GLY 735 HA2 -0.00 0.05 0.20 -0.51 4.01 3.75 2dgvA4 GLY 735 HA3 -0.00 0.07 0.16 -0.51 4.01 3.74