============================================================================= 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 4.897 1.622 -4.326 -99.200 -91.000 PHE 18 1.000 -7.320 0.604 -14.412 -99.200 -91.000 PHE 20 1.000 -6.400 -5.710 -4.702 -99.200 -91.000 TRP 22 1.040 -10.147 0.360 2.373 -99.200 -91.000 TRP6 22 1.020 -9.722 -0.949 4.289 -99.200 -91.000 PHE 29 1.000 0.245 -7.626 -0.050 -99.200 -91.000 HIS 34 0.900 -2.806 -7.509 12.975 -99.200 -91.000 TYR 37 0.840 -0.700 2.939 5.292 -99.200 -91.000 PHE 55 1.000 2.786 -7.517 5.951 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dgvA2 GLY 644 HA2 0.00 -0.05 0.14 -0.51 4.01 3.58 2dgvA2 GLY 644 HA3 0.00 -0.08 0.23 -0.51 4.01 3.64 2dgvA2 SER 645 H 0.00 0.03 0.09 -0.55 8.46 8.04 2dgvA2 SER 645 HA 0.00 0.14 0.60 -0.75 4.49 4.48 2dgvA2 SER 645 HB2 0.00 -0.02 0.09 -0.04 3.95 3.98 2dgvA2 SER 645 HB3 0.00 -0.02 0.02 -0.04 3.93 3.90 2dgvA2 SER 646 H 0.00 0.19 0.11 -0.55 8.46 8.22 2dgvA2 SER 646 HA 0.00 0.04 0.57 -0.75 4.49 4.35 2dgvA2 SER 646 HB2 0.00 -0.05 0.01 -0.04 3.95 3.88 2dgvA2 SER 646 HB3 0.00 0.19 -0.23 -0.04 3.93 3.85 2dgvA2 GLY 647 H 0.00 0.16 -0.01 -0.55 8.43 8.04 2dgvA2 GLY 647 HA2 0.00 0.02 0.41 -0.51 4.01 3.93 2dgvA2 GLY 647 HA3 0.00 0.11 0.47 -0.51 4.01 4.07 2dgvA2 SER 648 H 0.00 0.20 0.14 -0.55 8.46 8.26 2dgvA2 SER 648 HA 0.01 0.19 1.02 -0.75 4.49 4.95 2dgvA2 SER 648 HB2 0.01 -0.02 0.13 -0.04 3.95 4.02 2dgvA2 SER 648 HB3 0.01 0.04 -0.00 -0.04 3.93 3.94 2dgvA2 SER 649 H 0.01 0.19 0.16 -0.55 8.46 8.28 2dgvA2 SER 649 HA 0.01 0.21 0.92 -0.75 4.49 4.88 2dgvA2 SER 649 HB2 0.01 0.04 0.02 -0.04 3.95 3.98 2dgvA2 SER 649 HB3 0.02 0.01 0.09 -0.04 3.93 4.00 2dgvA2 GLY 650 H 0.02 0.19 0.12 -0.55 8.43 8.21 2dgvA2 GLY 650 HA2 0.03 0.04 0.46 -0.51 4.01 4.02 2dgvA2 GLY 650 HA3 0.03 0.06 0.41 -0.51 4.01 4.00 2dgvA2 ALA 651 H 0.03 0.30 0.30 -0.55 8.40 8.48 2dgvA2 ALA 651 HA 0.05 0.15 0.54 -0.75 4.34 4.33 2dgvA2 ALA 651 HB3 0.04 0.02 0.15 -0.04 1.41 1.57 2dgvA2 CYS 652 H 0.07 0.55 -0.40 -0.55 8.50 8.17 2dgvA2 CYS 652 HA 0.16 0.07 0.47 -0.75 4.58 4.53 2dgvA2 CYS 652 HB2 0.10 0.05 -0.03 -0.04 2.97 3.05 2dgvA2 CYS 652 HB3 0.18 0.03 -0.08 -0.04 2.97 3.05 2dgvA2 GLN 653 H 0.10 0.08 -0.06 -0.55 8.47 8.04 2dgvA2 GLN 653 HA 0.09 0.29 0.84 -0.75 4.36 4.82 2dgvA2 GLN 653 HB2 0.10 -0.04 0.02 -0.04 2.15 2.19 2dgvA2 GLN 653 HB3 0.09 0.01 0.06 -0.04 2.02 2.14 2dgvA2 GLN 653 HG2 0.10 0.05 -0.19 -0.04 2.40 2.31 2dgvA2 GLN 653 HG3 0.06 -0.06 -0.03 -0.04 2.39 2.32 2dgvA2 GLN 653 HE21 0.15 0.05 -0.04 -0.04 6.97 7.10 2dgvA2 GLN 653 HE22 0.18 0.01 -0.02 -0.04 7.69 7.81 2dgvA2 ILE 654 H 0.03 0.27 0.29 -0.55 8.25 8.29 2dgvA2 ILE 654 HA 0.11 -0.06 0.98 -0.75 4.18 4.46 2dgvA2 ILE 654 HB 0.12 0.07 0.09 -0.04 1.89 2.13 2dgvA2 ILE 654 HG12 0.07 0.25 0.09 -0.04 1.49 1.87 2dgvA2 ILE 654 HG13 -0.12 -0.14 -0.20 -0.04 1.21 0.71 2dgvA2 ILE 654 HG23 0.18 -0.02 -0.37 -0.04 0.93 0.68 2dgvA2 ILE 654 HD13 0.08 -0.01 -0.14 -0.04 0.88 0.77 2dgvA2 PHE 655 H 0.18 0.67 0.35 -0.55 8.34 8.99 2dgvA2 PHE 655 HA -0.03 0.28 1.09 -0.75 4.62 5.20 2dgvA2 PHE 655 HB2 0.01 -0.06 -0.07 -0.04 3.15 2.99 2dgvA2 PHE 655 HB3 0.01 0.01 0.00 -0.04 3.06 3.04 2dgvA2 PHE 655 HD2 0.00 -0.00 -0.04 -0.04 7.28 7.20 2dgvA2 PHE 655 HE2 0.01 -0.03 -0.01 -0.04 7.38 7.31 2dgvA2 PHE 655 HZ 0.01 -0.04 0.01 -0.04 7.32 7.25 2dgvA2 VAL 656 H -0.96 0.35 0.28 -0.55 8.24 7.36 2dgvA2 VAL 656 HA -0.00 0.29 0.76 -0.75 4.13 4.43 2dgvA2 VAL 656 HB -0.19 -0.18 -0.11 -0.04 2.12 1.61 2dgvA2 VAL 656 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.81 2dgvA2 VAL 656 HG23 -0.07 0.03 -0.42 -0.04 0.95 0.44 2dgvA2 ARG 657 H -0.02 0.19 0.21 -0.55 8.46 8.30 2dgvA2 ARG 657 HA -0.07 0.20 0.80 -0.75 4.34 4.52 2dgvA2 ARG 657 HB2 0.06 -0.01 0.05 -0.04 1.90 1.95 2dgvA2 ARG 657 HB3 0.03 0.01 0.09 -0.04 1.80 1.89 2dgvA2 ARG 657 HG2 0.20 0.03 0.03 -0.04 1.67 1.88 2dgvA2 ARG 657 HG3 0.21 -0.06 -0.65 -0.04 1.67 1.13 2dgvA2 ARG 657 HD2 0.13 0.01 -0.03 -0.04 3.22 3.28 2dgvA2 ARG 657 HD3 0.32 -0.02 -0.05 -0.04 3.22 3.43 2dgvA2 ASN 658 H -0.07 0.17 0.14 -0.55 8.53 8.23 2dgvA2 ASN 658 HA -0.12 0.00 0.33 -0.75 4.76 4.21 2dgvA2 ASN 658 HB2 -0.04 -0.13 -0.25 -0.04 2.88 2.41 2dgvA2 ASN 658 HB3 -0.07 0.14 0.40 -0.04 2.79 3.21 2dgvA2 ASN 658 HD21 -0.10 0.01 -0.08 -0.04 7.03 6.82 2dgvA2 ASN 658 HD22 -0.07 -0.08 -0.04 -0.04 7.74 7.50 2dgvA2 LEU 659 H -0.15 0.17 0.20 -0.55 8.37 8.04 2dgvA2 LEU 659 HA -0.29 0.24 0.74 -0.75 4.35 4.28 2dgvA2 LEU 659 HB2 -0.09 -0.16 -0.16 -0.04 1.64 1.19 2dgvA2 LEU 659 HB3 -0.18 0.00 -0.18 -0.04 1.64 1.24 2dgvA2 LEU 659 HG -0.17 0.04 -0.39 -0.04 1.64 1.08 2dgvA2 LEU 659 HD13 0.02 -0.03 -0.40 -0.04 0.93 0.48 2dgvA2 LEU 659 HD23 -0.76 0.01 -0.12 -0.04 0.89 -0.02 2dgvA2 PRO 660 HA -0.08 0.09 0.33 -0.51 4.44 4.27 2dgvA2 PRO 660 HB2 0.16 -0.22 0.10 -0.04 2.28 2.28 2dgvA2 PRO 660 HB3 0.05 0.08 0.06 -0.04 2.02 2.16 2dgvA2 PRO 660 HG2 -0.08 -0.02 0.00 -0.04 2.03 1.90 2dgvA2 PRO 660 HG3 -0.10 0.19 -0.11 -0.04 2.03 1.98 2dgvA2 PRO 660 HD2 -0.69 0.04 0.12 -0.04 3.68 3.11 2dgvA2 PRO 660 HD3 -0.30 0.35 0.18 -0.04 3.65 3.83 2dgvA2 PHE 661 H -0.04 0.18 0.17 -0.55 8.34 8.11 2dgvA2 PHE 661 HA 0.04 0.07 0.33 -0.75 4.62 4.31 2dgvA2 PHE 661 HB2 0.02 -0.05 0.13 -0.04 3.15 3.21 2dgvA2 PHE 661 HB3 0.03 0.02 -0.01 -0.04 3.06 3.06 2dgvA2 PHE 661 HD2 0.02 -0.04 0.05 -0.04 7.28 7.27 2dgvA2 PHE 661 HE2 0.01 0.09 0.01 -0.04 7.38 7.45 2dgvA2 PHE 661 HZ 0.01 0.01 -0.00 -0.04 7.32 7.30 2dgvA2 ASP 662 H 0.18 -0.03 -0.48 -0.55 8.40 7.52 2dgvA2 ASP 662 HA 0.10 0.10 0.46 -0.75 4.63 4.54 2dgvA2 ASP 662 HB2 0.09 -0.01 0.02 -0.04 2.71 2.77 2dgvA2 ASP 662 HB3 0.10 -0.03 -0.06 -0.04 2.70 2.68 2dgvA2 PHE 663 H 0.23 0.11 -0.28 -0.55 8.34 7.85 2dgvA2 PHE 663 HA -0.02 -0.14 0.30 -0.75 4.62 4.01 2dgvA2 PHE 663 HB2 -0.02 -0.02 0.08 -0.04 3.15 3.16 2dgvA2 PHE 663 HB3 -0.01 -0.01 -0.15 -0.04 3.06 2.85 2dgvA2 PHE 663 HD2 -0.01 -0.03 -0.13 -0.04 7.28 7.07 2dgvA2 PHE 663 HE2 0.02 -0.01 -0.10 -0.04 7.38 7.25 2dgvA2 PHE 663 HZ 0.04 0.07 -0.20 -0.04 7.32 7.19 2dgvA2 THR 664 H -0.51 -0.01 0.16 -0.55 8.28 7.38 2dgvA2 THR 664 HA -0.04 0.31 0.89 -0.75 4.39 4.79 2dgvA2 THR 664 HB -0.19 -0.15 0.18 -0.04 4.32 4.12 2dgvA2 THR 664 HG23 -0.07 0.08 -0.01 -0.04 1.22 1.17 2dgvA2 TRP 665 H 0.08 0.21 0.14 -0.55 7.97 7.86 2dgvA2 TRP 665 HA -0.11 0.11 0.29 -0.75 4.62 4.15 2dgvA2 TRP 665 HB2 -0.07 0.12 -0.02 -0.04 3.23 3.22 2dgvA2 TRP 665 HB3 -0.05 -0.01 0.18 -0.04 3.23 3.31 2dgvA2 TRP 665 HD1 -0.03 0.04 0.11 -0.04 7.22 7.30 2dgvA2 TRP 665 HE1 -0.03 0.05 0.05 -0.04 10.20 10.23 2dgvA2 TRP 665 HE3 -0.07 -0.05 -0.46 -0.04 7.59 6.96 2dgvA2 TRP 665 HZ2 -0.02 0.03 0.02 -0.04 7.44 7.42 2dgvA2 TRP 665 HZ3 -0.04 0.04 -0.05 -0.04 7.13 7.04 2dgvA2 TRP 665 HH2 -0.02 0.04 0.01 -0.04 7.19 7.18 2dgvA2 LYS 666 H -1.96 0.10 -0.03 -0.55 8.42 5.98 2dgvA2 LYS 666 HA -2.35 0.11 0.32 -0.75 4.32 1.65 2dgvA2 LYS 666 HB2 -1.64 0.05 0.11 -0.04 1.87 0.34 2dgvA2 LYS 666 HB3 -0.84 -0.07 0.06 -0.04 1.79 0.89 2dgvA2 LYS 666 HG2 -0.44 0.03 -0.06 -0.04 1.46 0.95 2dgvA2 LYS 666 HG3 -0.53 0.01 -0.25 -0.04 1.46 0.65 2dgvA2 LYS 666 HD2 -0.28 0.03 -0.01 -0.04 1.69 1.40 2dgvA2 LYS 666 HD3 -0.86 -0.01 0.04 -0.04 1.68 0.81 2dgvA2 LYS 666 HE2 -0.26 -0.02 0.02 -0.04 2.99 2.69 2dgvA2 LYS 666 HE3 -0.23 0.01 -0.00 -0.04 2.99 2.73 2dgvA2 MET 667 H -0.60 0.02 -0.39 -0.55 8.47 6.95 2dgvA2 MET 667 HA -0.29 0.07 0.30 -0.75 4.52 3.84 2dgvA2 MET 667 HB2 -0.85 -0.04 0.07 -0.04 2.15 1.28 2dgvA2 MET 667 HB3 -0.64 0.08 -0.09 -0.04 2.03 1.33 2dgvA2 MET 667 HG2 -0.25 0.04 -0.03 -0.04 2.63 2.35 2dgvA2 MET 667 HG3 -0.34 -0.04 -0.00 -0.04 2.56 2.13 2dgvA2 MET 667 HE3 -0.16 -0.01 -0.04 -0.04 2.10 1.84 2dgvA2 LEU 668 H -0.54 0.41 -0.18 -0.55 8.37 7.51 2dgvA2 LEU 668 HA 0.40 0.01 0.25 -0.75 4.35 4.26 2dgvA2 LEU 668 HB2 0.25 0.00 -0.03 -0.04 1.64 1.82 2dgvA2 LEU 668 HB3 0.03 0.12 0.10 -0.04 1.64 1.86 2dgvA2 LEU 668 HG -0.01 0.04 -0.41 -0.04 1.64 1.22 2dgvA2 LEU 668 HD13 0.08 -0.02 -0.15 -0.04 0.93 0.80 2dgvA2 LEU 668 HD23 -0.05 0.03 -0.08 -0.04 0.89 0.75 2dgvA2 LYS 669 H -0.00 0.51 -0.35 -0.55 8.42 8.03 2dgvA2 LYS 669 HA 0.05 0.03 0.36 -0.75 4.32 4.01 2dgvA2 LYS 669 HB2 0.23 -0.02 -0.01 -0.04 1.87 2.03 2dgvA2 LYS 669 HB3 0.06 0.14 0.17 -0.04 1.79 2.12 2dgvA2 LYS 669 HG2 0.05 0.00 -0.24 -0.04 1.46 1.23 2dgvA2 LYS 669 HG3 0.06 -0.02 -0.15 -0.04 1.46 1.31 2dgvA2 LYS 669 HD2 0.35 -0.05 0.00 -0.04 1.69 1.95 2dgvA2 LYS 669 HD3 0.12 0.00 -0.03 -0.04 1.68 1.73 2dgvA2 LYS 669 HE2 0.12 0.17 -0.15 -0.04 2.99 3.10 2dgvA2 LYS 669 HE3 0.22 -0.07 -0.18 -0.04 2.99 2.92 2dgvA2 ASP 670 H -0.06 0.43 0.11 -0.55 8.40 8.33 2dgvA2 ASP 670 HA 0.00 -0.01 0.35 -0.75 4.63 4.22 2dgvA2 ASP 670 HB2 -0.08 -0.03 0.12 -0.04 2.71 2.68 2dgvA2 ASP 670 HB3 -0.10 0.06 0.07 -0.04 2.70 2.69 2dgvA2 LYS 671 H 0.06 0.45 -0.96 -0.55 8.42 7.42 2dgvA2 LYS 671 HA 0.04 -0.00 0.45 -0.75 4.32 4.06 2dgvA2 LYS 671 HB2 0.18 -0.01 -0.12 -0.04 1.87 1.88 2dgvA2 LYS 671 HB3 0.34 0.21 0.09 -0.04 1.79 2.39 2dgvA2 LYS 671 HG2 0.20 -0.05 -0.10 -0.04 1.46 1.48 2dgvA2 LYS 671 HG3 -0.06 0.01 -0.14 -0.04 1.46 1.23 2dgvA2 LYS 671 HD2 0.07 -0.00 -0.01 -0.04 1.69 1.70 2dgvA2 LYS 671 HD3 0.22 -0.08 -0.07 -0.04 1.68 1.71 2dgvA2 LYS 671 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2dgvA2 LYS 671 HE3 -0.06 0.04 -0.02 -0.04 2.99 2.90 2dgvA2 PHE 672 H 0.35 0.64 0.14 -0.55 8.34 8.92 2dgvA2 PHE 672 HA 0.12 0.09 0.59 -0.75 4.62 4.66 2dgvA2 PHE 672 HB2 0.03 0.13 0.15 -0.04 3.15 3.41 2dgvA2 PHE 672 HB3 0.25 -0.10 0.02 -0.04 3.06 3.19 2dgvA2 PHE 672 HD2 0.24 0.13 -0.02 -0.04 7.28 7.59 2dgvA2 PHE 672 HE2 0.09 -0.03 -0.17 -0.04 7.38 7.23 2dgvA2 PHE 672 HZ 0.02 -0.02 -0.15 -0.04 7.32 7.13 2dgvA2 ASN 673 H 0.15 0.40 -0.38 -0.55 8.53 8.15 2dgvA2 ASN 673 HA 0.15 0.20 0.41 -0.75 4.76 4.77 2dgvA2 ASN 673 HB2 0.04 0.24 0.10 -0.04 2.88 3.22 2dgvA2 ASN 673 HB3 0.03 -0.03 -0.08 -0.04 2.79 2.66 2dgvA2 ASN 673 HD21 -0.07 0.02 -0.01 -0.04 7.03 6.93 2dgvA2 ASN 673 HD22 -0.05 0.00 -0.01 -0.04 7.74 7.64 2dgvA2 GLU 674 H 0.06 0.28 -0.47 -0.55 8.60 7.93 2dgvA2 GLU 674 HA 0.03 -0.00 0.27 -0.75 4.29 3.83 2dgvA2 GLU 674 HB2 -0.01 0.10 0.02 -0.04 2.09 2.16 2dgvA2 GLU 674 HB3 -0.00 -0.03 -0.02 -0.04 1.99 1.90 2dgvA2 GLU 674 HG2 0.01 0.00 0.04 -0.04 2.34 2.34 2dgvA2 GLU 674 HG3 -0.01 0.04 0.05 -0.04 2.34 2.37 2dgvA2 CYS 675 H 0.12 0.35 -0.52 -0.55 8.50 7.90 2dgvA2 CYS 675 HA 0.01 0.06 0.56 -0.75 4.58 4.45 2dgvA2 CYS 675 HB2 0.17 0.06 0.08 -0.04 2.97 3.25 2dgvA2 CYS 675 HB3 -0.05 -0.12 0.02 -0.04 2.97 2.78 2dgvA2 GLY 676 H 0.34 0.44 0.05 -0.55 8.43 8.72 2dgvA2 GLY 676 HA2 0.15 0.11 0.47 -0.51 4.01 4.23 2dgvA2 GLY 676 HA3 0.21 -0.11 0.23 -0.51 4.01 3.83 2dgvA2 HIS 677 H 0.29 0.08 0.11 -0.55 8.41 8.34 2dgvA2 HIS 677 HA 0.11 0.09 0.45 -0.75 4.63 4.53 2dgvA2 HIS 677 HB2 0.08 0.03 0.13 -0.04 3.26 3.47 2dgvA2 HIS 677 HB3 0.11 -0.13 0.21 -0.04 3.20 3.34 2dgvA2 HIS 677 HD2 0.05 -0.01 0.00 -0.04 6.97 6.97 2dgvA2 HIS 677 HE1 0.04 0.02 -0.09 -0.04 7.75 7.67 2dgvA2 VAL 678 H 0.06 0.18 0.27 -0.55 8.24 8.21 2dgvA2 VAL 678 HA -0.21 0.17 0.59 -0.75 4.13 3.93 2dgvA2 VAL 678 HB -0.01 -0.06 0.02 -0.04 2.12 2.03 2dgvA2 VAL 678 HG13 -0.17 -0.02 -0.26 -0.04 0.97 0.48 2dgvA2 VAL 678 HG23 -0.13 -0.00 -0.22 -0.04 0.95 0.56 2dgvA2 LEU 679 H -0.05 0.58 0.27 -0.55 8.37 8.62 2dgvA2 LEU 679 HA 0.13 0.18 0.86 -0.75 4.35 4.77 2dgvA2 LEU 679 HB2 0.05 -0.09 0.07 -0.04 1.64 1.62 2dgvA2 LEU 679 HB3 0.06 -0.01 -0.02 -0.04 1.64 1.62 2dgvA2 LEU 679 HG 0.09 0.09 -0.22 -0.04 1.64 1.56 2dgvA2 LEU 679 HD13 0.00 -0.01 -0.17 -0.04 0.93 0.70 2dgvA2 LEU 679 HD23 -0.00 0.00 -0.14 -0.04 0.89 0.71 2dgvA2 TYR 680 H 0.06 0.12 0.18 -0.55 8.29 8.11 2dgvA2 TYR 680 HA -0.08 0.17 0.79 -0.75 4.56 4.70 2dgvA2 TYR 680 HB2 -0.06 0.05 0.02 -0.04 3.06 3.03 2dgvA2 TYR 680 HB3 -0.07 -0.07 0.14 -0.04 2.98 2.93 2dgvA2 TYR 680 HD2 -0.08 -0.02 -0.03 -0.04 7.15 6.98 2dgvA2 TYR 680 HE2 -0.06 0.02 -0.14 -0.04 6.85 6.63 2dgvA2 ALA 681 H 0.01 0.25 0.13 -0.55 8.40 8.24 2dgvA2 ALA 681 HA -0.46 0.32 0.71 -0.75 4.34 4.15 2dgvA2 ALA 681 HB3 0.04 0.02 -0.09 -0.04 1.41 1.34 2dgvA2 ASP 682 H -0.29 0.39 0.25 -0.55 8.40 8.20 2dgvA2 ASP 682 HA 0.06 0.03 0.58 -0.75 4.63 4.54 2dgvA2 ASP 682 HB2 0.01 0.07 -0.30 -0.04 2.71 2.45 2dgvA2 ASP 682 HB3 -0.00 0.00 -0.13 -0.04 2.70 2.53 2dgvA2 ILE 683 H 0.09 0.14 0.12 -0.55 8.25 8.04 2dgvA2 ILE 683 HA 0.01 0.18 0.91 -0.75 4.18 4.54 2dgvA2 ILE 683 HB 0.10 -0.06 0.12 -0.04 1.89 2.01 2dgvA2 ILE 683 HG12 0.15 -0.20 -0.28 -0.04 1.49 1.12 2dgvA2 ILE 683 HG13 0.10 0.05 -0.31 -0.04 1.21 1.01 2dgvA2 ILE 683 HG23 0.08 0.08 -0.14 -0.04 0.93 0.90 2dgvA2 ILE 683 HD13 0.16 0.05 -0.35 -0.04 0.88 0.69 2dgvA2 LYS 684 H -0.03 0.33 0.31 -0.55 8.42 8.48 2dgvA2 LYS 684 HA 0.03 -0.00 0.43 -0.75 4.32 4.03 2dgvA2 LYS 684 HB2 0.00 0.07 0.04 -0.04 1.87 1.94 2dgvA2 LYS 684 HB3 0.05 0.01 -0.02 -0.04 1.79 1.79 2dgvA2 LYS 684 HG2 -0.03 -0.04 -0.01 -0.04 1.46 1.34 2dgvA2 LYS 684 HG3 0.05 0.05 -0.07 -0.04 1.46 1.45 2dgvA2 LYS 684 HD2 0.08 0.03 -0.03 -0.04 1.69 1.72 2dgvA2 LYS 684 HD3 0.05 -0.04 -0.07 -0.04 1.68 1.58 2dgvA2 LYS 684 HE2 0.07 -0.04 -0.13 -0.04 2.99 2.85 2dgvA2 LYS 684 HE3 0.11 0.05 -0.09 -0.04 2.99 3.01 2dgvA2 MET 685 H 0.04 0.20 0.24 -0.55 8.47 8.40 2dgvA2 MET 685 HA 0.05 0.17 0.78 -0.75 4.52 4.77 2dgvA2 MET 685 HB2 0.04 -0.00 0.04 -0.04 2.15 2.19 2dgvA2 MET 685 HB3 0.05 -0.18 -0.11 -0.04 2.03 1.75 2dgvA2 MET 685 HG2 0.07 0.04 -0.27 -0.04 2.63 2.42 2dgvA2 MET 685 HG3 0.05 0.26 -0.22 -0.04 2.56 2.62 2dgvA2 MET 685 HE3 0.08 -0.01 -0.07 -0.04 2.10 2.06 2dgvA2 GLU 686 H 0.05 0.38 -0.05 -0.55 8.60 8.43 2dgvA2 GLU 686 HA 0.04 0.18 0.96 -0.75 4.29 4.72 2dgvA2 GLU 686 HB2 0.05 -0.00 -0.04 -0.04 2.09 2.06 2dgvA2 GLU 686 HB3 0.04 0.08 0.20 -0.04 1.99 2.27 2dgvA2 GLU 686 HG2 0.04 0.02 0.00 -0.04 2.34 2.36 2dgvA2 GLU 686 HG3 0.03 0.01 -0.06 -0.04 2.34 2.28 2dgvA2 ASN 687 H 0.03 0.20 -0.02 -0.55 8.53 8.20 2dgvA2 ASN 687 HA 0.02 0.03 0.30 -0.75 4.76 4.36 2dgvA2 ASN 687 HB2 0.02 -0.04 -0.19 -0.04 2.88 2.63 2dgvA2 ASN 687 HB3 0.02 0.26 0.32 -0.04 2.79 3.35 2dgvA2 ASN 687 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 2dgvA2 ASN 687 HD22 0.02 0.04 0.20 -0.04 7.74 7.95 2dgvA2 GLY 688 H 0.03 0.02 -0.11 -0.55 8.43 7.83 2dgvA2 GLY 688 HA2 0.03 -0.01 0.24 -0.51 4.01 3.76 2dgvA2 GLY 688 HA3 0.02 0.12 0.39 -0.51 4.01 4.03 2dgvA2 LYS 689 H 0.05 -0.12 -0.55 -0.55 8.42 7.24 2dgvA2 LYS 689 HA 0.06 0.19 0.83 -0.75 4.32 4.64 2dgvA2 LYS 689 HB2 0.05 0.06 0.08 -0.04 1.87 2.03 2dgvA2 LYS 689 HB3 0.07 0.03 0.03 -0.04 1.79 1.88 2dgvA2 LYS 689 HG2 0.02 0.12 -0.25 -0.04 1.46 1.31 2dgvA2 LYS 689 HG3 0.03 0.21 -0.28 -0.04 1.46 1.38 2dgvA2 LYS 689 HD2 0.03 -0.04 0.00 -0.04 1.69 1.65 2dgvA2 LYS 689 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 2dgvA2 LYS 689 HE2 0.02 -0.06 0.01 -0.04 2.99 2.93 2dgvA2 LYS 689 HE3 0.03 0.08 0.04 -0.04 2.99 3.09 2dgvA2 SER 690 H 0.11 0.18 -0.02 -0.55 8.46 8.19 2dgvA2 SER 690 HA 0.10 0.01 0.40 -0.75 4.49 4.25 2dgvA2 SER 690 HB2 0.16 0.07 0.13 -0.04 3.95 4.27 2dgvA2 SER 690 HB3 0.36 0.01 0.15 -0.04 3.93 4.41 2dgvA2 LYS 691 H 0.06 0.31 0.31 -0.55 8.42 8.55 2dgvA2 LYS 691 HA 0.06 0.25 0.86 -0.75 4.32 4.73 2dgvA2 LYS 691 HB2 0.04 0.05 0.11 -0.04 1.87 2.03 2dgvA2 LYS 691 HB3 0.04 -0.01 0.19 -0.04 1.79 1.97 2dgvA2 LYS 691 HG2 0.06 0.09 0.01 -0.04 1.46 1.58 2dgvA2 LYS 691 HG3 0.06 -0.06 -0.06 -0.04 1.46 1.36 2dgvA2 LYS 691 HD2 0.06 0.05 0.06 -0.04 1.69 1.83 2dgvA2 LYS 691 HD3 0.06 0.03 0.02 -0.04 1.68 1.75 2dgvA2 LYS 691 HE2 0.06 -0.04 -0.00 -0.04 2.99 2.97 2dgvA2 LYS 691 HE3 0.06 -0.02 0.05 -0.04 2.99 3.03 2dgvA2 GLY 692 H -0.00 0.09 -0.18 -0.55 8.43 7.79 2dgvA2 GLY 692 HA2 -0.08 0.15 0.21 -0.51 4.01 3.79 2dgvA2 GLY 692 HA3 -0.16 0.03 0.41 -0.51 4.01 3.78 2dgvA2 CYS 693 H -0.04 0.04 -0.45 -0.55 8.50 7.51 2dgvA2 CYS 693 HA -0.18 0.23 0.82 -0.75 4.58 4.70 2dgvA2 CYS 693 HB2 -0.36 0.19 0.28 -0.04 2.97 3.03 2dgvA2 CYS 693 HB3 -0.03 -0.01 0.05 -0.04 2.97 2.93 2dgvA2 GLY 694 H -0.44 0.35 0.22 -0.55 8.43 8.02 2dgvA2 GLY 694 HA2 -0.18 -0.04 0.74 -0.51 4.01 4.03 2dgvA2 GLY 694 HA3 -0.15 0.05 0.42 -0.51 4.01 3.82 2dgvA2 VAL 695 H -0.25 0.32 0.29 -0.55 8.24 8.05 2dgvA2 VAL 695 HA -0.25 0.25 0.70 -0.75 4.13 4.08 2dgvA2 VAL 695 HB -0.13 -0.01 0.06 -0.04 2.12 2.00 2dgvA2 VAL 695 HG13 0.03 0.01 -0.07 -0.04 0.97 0.90 2dgvA2 VAL 695 HG23 -0.35 -0.04 -0.07 -0.04 0.95 0.44 2dgvA2 VAL 696 H -0.23 0.31 0.17 -0.55 8.24 7.94 2dgvA2 VAL 696 HA -0.42 0.33 0.96 -0.75 4.13 4.25 2dgvA2 VAL 696 HB -0.59 -0.04 0.01 -0.04 2.12 1.47 2dgvA2 VAL 696 HG13 -0.68 0.02 -0.19 -0.04 0.97 0.08 2dgvA2 VAL 696 HG23 -0.90 -0.01 -0.30 -0.04 0.95 -0.30 2dgvA2 LYS 697 H -0.27 0.59 0.29 -0.55 8.42 8.48 2dgvA2 LYS 697 HA -0.01 0.31 0.89 -0.75 4.32 4.75 2dgvA2 LYS 697 HB2 0.15 -0.01 0.04 -0.04 1.87 2.01 2dgvA2 LYS 697 HB3 0.06 -0.23 0.13 -0.04 1.79 1.72 2dgvA2 LYS 697 HG2 0.08 0.12 -0.07 -0.04 1.46 1.55 2dgvA2 LYS 697 HG3 0.10 -0.04 -0.09 -0.04 1.46 1.39 2dgvA2 LYS 697 HD2 0.05 0.02 -0.04 -0.04 1.69 1.68 2dgvA2 LYS 697 HD3 0.09 -0.04 -0.03 -0.04 1.68 1.66 2dgvA2 LYS 697 HE2 0.05 -0.17 -0.08 -0.04 2.99 2.76 2dgvA2 LYS 697 HE3 0.05 0.26 -0.13 -0.04 2.99 3.13 2dgvA2 PHE 698 H 0.20 0.36 0.14 -0.55 8.34 8.49 2dgvA2 PHE 698 HA 0.08 0.31 0.91 -0.75 4.62 5.17 2dgvA2 PHE 698 HB2 0.05 0.07 0.08 -0.04 3.15 3.31 2dgvA2 PHE 698 HB3 0.07 -0.19 0.09 -0.04 3.06 2.98 2dgvA2 PHE 698 HD2 0.08 0.13 -0.22 -0.04 7.28 7.23 2dgvA2 PHE 698 HE2 0.11 0.09 -0.14 -0.04 7.38 7.40 2dgvA2 PHE 698 HZ 0.38 0.02 -0.12 -0.04 7.32 7.56 2dgvA2 GLU 699 H 0.24 0.20 0.17 -0.55 8.60 8.67 2dgvA2 GLU 699 HA 0.04 0.13 0.53 -0.75 4.29 4.24 2dgvA2 GLU 699 HB2 0.06 -0.07 0.14 -0.04 2.09 2.18 2dgvA2 GLU 699 HB3 -0.01 0.02 0.07 -0.04 1.99 2.03 2dgvA2 GLU 699 HG2 -0.13 0.01 0.00 -0.04 2.34 2.19 2dgvA2 GLU 699 HG3 0.01 0.17 0.13 -0.04 2.34 2.61 2dgvA2 SER 700 H 0.13 0.05 0.02 -0.55 8.46 8.12 2dgvA2 SER 700 HA 0.05 0.32 0.92 -0.75 4.49 5.02 2dgvA2 SER 700 HB2 0.02 -0.04 0.09 -0.04 3.95 3.98 2dgvA2 SER 700 HB3 0.03 0.12 -0.04 -0.04 3.93 4.00 2dgvA2 PRO 701 HA 0.05 0.17 0.04 -0.51 4.44 4.19 2dgvA2 PRO 701 HB2 0.02 0.12 -0.05 -0.04 2.28 2.32 2dgvA2 PRO 701 HB3 0.03 -0.13 0.01 -0.04 2.02 1.89 2dgvA2 PRO 701 HG2 0.01 0.04 0.06 -0.04 2.03 2.11 2dgvA2 PRO 701 HG3 0.02 0.10 0.05 -0.04 2.03 2.16 2dgvA2 PRO 701 HD2 0.02 0.12 0.23 -0.04 3.68 4.01 2dgvA2 PRO 701 HD3 0.03 0.24 0.16 -0.04 3.65 4.04 2dgvA2 GLU 702 H 0.00 0.14 -0.15 -0.55 8.60 8.04 2dgvA2 GLU 702 HA -0.02 0.12 0.37 -0.75 4.29 4.02 2dgvA2 GLU 702 HB2 -0.02 0.08 0.01 -0.04 2.09 2.13 2dgvA2 GLU 702 HB3 -0.00 0.03 0.08 -0.04 1.99 2.05 2dgvA2 GLU 702 HG2 -0.00 -0.11 0.01 -0.04 2.34 2.19 2dgvA2 GLU 702 HG3 -0.02 0.06 -0.15 -0.04 2.34 2.20 2dgvA2 VAL 703 H -0.05 0.05 -0.39 -0.55 8.24 7.30 2dgvA2 VAL 703 HA -0.15 0.13 0.40 -0.75 4.13 3.76 2dgvA2 VAL 703 HB -0.16 0.06 0.08 -0.04 2.12 2.05 2dgvA2 VAL 703 HG13 -0.49 0.03 -0.21 -0.04 0.97 0.25 2dgvA2 VAL 703 HG23 -0.02 -0.01 0.04 -0.04 0.95 0.92 2dgvA2 ALA 704 H -0.16 0.24 -0.18 -0.55 8.40 7.75 2dgvA2 ALA 704 HA -0.43 0.02 0.28 -0.75 4.34 3.46 2dgvA2 ALA 704 HB3 0.12 0.05 0.07 -0.04 1.41 1.61 2dgvA2 GLU 705 H -0.05 0.40 -0.30 -0.55 8.60 8.11 2dgvA2 GLU 705 HA 0.01 -0.01 0.35 -0.75 4.29 3.88 2dgvA2 GLU 705 HB2 -0.02 0.14 0.14 -0.04 2.09 2.30 2dgvA2 GLU 705 HB3 -0.01 -0.01 -0.03 -0.04 1.99 1.90 2dgvA2 GLU 705 HG2 0.01 -0.04 0.06 -0.04 2.34 2.33 2dgvA2 GLU 705 HG3 0.00 0.08 0.06 -0.04 2.34 2.44 2dgvA2 ARG 706 H -0.08 0.33 -0.29 -0.55 8.46 7.86 2dgvA2 ARG 706 HA -0.03 0.04 0.48 -0.75 4.34 4.08 2dgvA2 ARG 706 HB2 -0.06 0.02 0.14 -0.04 1.90 1.97 2dgvA2 ARG 706 HB3 -0.10 0.09 0.19 -0.04 1.80 1.93 2dgvA2 ARG 706 HG2 -0.04 -0.07 -0.09 -0.04 1.67 1.43 2dgvA2 ARG 706 HG3 -0.03 -0.02 0.03 -0.04 1.67 1.61 2dgvA2 ARG 706 HD2 -0.06 0.06 0.01 -0.04 3.22 3.19 2dgvA2 ARG 706 HD3 -0.03 0.00 -0.01 -0.04 3.22 3.15 2dgvA2 ALA 707 H -0.17 0.74 0.04 -0.55 8.40 8.47 2dgvA2 ALA 707 HA -0.02 0.01 0.32 -0.75 4.34 3.90 2dgvA2 ALA 707 HB3 0.04 0.02 -0.00 -0.04 1.41 1.43 2dgvA2 CYS 708 H 0.05 0.56 -0.39 -0.55 8.50 8.18 2dgvA2 CYS 708 HA 0.16 -0.05 0.25 -0.75 4.58 4.19 2dgvA2 CYS 708 HB2 0.05 0.24 0.05 -0.04 2.97 3.26 2dgvA2 CYS 708 HB3 0.07 0.01 -0.12 -0.04 2.97 2.89 2dgvA2 ARG 709 H 0.01 0.48 -0.32 -0.55 8.46 8.08 2dgvA2 ARG 709 HA 0.01 0.08 0.67 -0.75 4.34 4.34 2dgvA2 ARG 709 HB2 -0.01 0.06 0.20 -0.04 1.90 2.10 2dgvA2 ARG 709 HB3 -0.01 -0.05 0.08 -0.04 1.80 1.78 2dgvA2 ARG 709 HG2 0.01 -0.07 0.03 -0.04 1.67 1.60 2dgvA2 ARG 709 HG3 -0.00 0.35 0.23 -0.04 1.67 2.21 2dgvA2 ARG 709 HD2 -0.00 -0.02 0.03 -0.04 3.22 3.18 2dgvA2 ARG 709 HD3 -0.00 -0.05 0.02 -0.04 3.22 3.14 2dgvA2 MET 710 H -0.02 0.64 0.09 -0.55 8.47 8.63 2dgvA2 MET 710 HA -0.03 0.04 0.39 -0.75 4.52 4.16 2dgvA2 MET 710 HB2 -0.04 -0.01 0.02 -0.04 2.15 2.08 2dgvA2 MET 710 HB3 -0.05 -0.02 0.01 -0.04 2.03 1.93 2dgvA2 MET 710 HG2 -0.03 -0.00 0.01 -0.04 2.63 2.56 2dgvA2 MET 710 HG3 -0.03 -0.03 -0.06 -0.04 2.56 2.41 2dgvA2 MET 710 HE3 -0.03 0.01 -0.07 -0.04 2.10 1.97 2dgvA2 MET 711 H -0.02 0.18 -0.67 -0.55 8.47 7.41 2dgvA2 MET 711 HA -0.13 0.14 0.83 -0.75 4.52 4.62 2dgvA2 MET 711 HB2 -0.00 0.05 -0.03 -0.04 2.15 2.12 2dgvA2 MET 711 HB3 -0.20 -0.12 -0.03 -0.04 2.03 1.63 2dgvA2 MET 711 HG2 -0.23 0.10 -0.13 -0.04 2.63 2.34 2dgvA2 MET 711 HG3 -1.29 -0.10 -0.12 -0.04 2.56 1.01 2dgvA2 MET 711 HE3 -0.59 -0.02 -0.12 -0.04 2.10 1.32 2dgvA2 ASN 712 H 0.01 0.24 -0.15 -0.55 8.53 8.08 2dgvA2 ASN 712 HA 0.03 -0.28 0.52 -0.75 4.76 4.28 2dgvA2 ASN 712 HB2 0.03 0.10 0.31 -0.04 2.88 3.28 2dgvA2 ASN 712 HB3 0.01 0.03 0.43 -0.04 2.79 3.22 2dgvA2 ASN 712 HD21 0.01 -0.07 -0.01 -0.04 7.03 6.92 2dgvA2 ASN 712 HD22 0.02 0.04 0.10 -0.04 7.74 7.86 2dgvA2 GLY 713 H -0.00 0.09 0.34 -0.55 8.43 8.31 2dgvA2 GLY 713 HA2 -0.02 0.09 0.44 -0.51 4.01 4.01 2dgvA2 GLY 713 HA3 -0.01 0.05 0.60 -0.51 4.01 4.13 2dgvA2 MET 714 H -0.04 0.36 0.11 -0.55 8.47 8.36 2dgvA2 MET 714 HA -0.05 0.05 0.47 -0.75 4.52 4.23 2dgvA2 MET 714 HB2 -0.10 0.12 0.17 -0.04 2.15 2.30 2dgvA2 MET 714 HB3 -0.10 -0.12 0.21 -0.04 2.03 1.99 2dgvA2 MET 714 HG2 -0.10 -0.09 -0.28 -0.04 2.63 2.12 2dgvA2 MET 714 HG3 -0.08 0.02 -0.08 -0.04 2.56 2.38 2dgvA2 MET 714 HE3 -0.17 -0.03 -0.06 -0.04 2.10 1.80 2dgvA2 LYS 715 H -0.04 0.26 0.25 -0.55 8.42 8.34 2dgvA2 LYS 715 HA -0.05 0.01 0.11 -0.75 4.32 3.64 2dgvA2 LYS 715 HB2 -0.03 0.04 0.19 -0.04 1.87 2.02 2dgvA2 LYS 715 HB3 -0.03 -0.11 -0.00 -0.04 1.79 1.60 2dgvA2 LYS 715 HG2 -0.03 0.10 0.02 -0.04 1.46 1.51 2dgvA2 LYS 715 HG3 -0.02 0.01 0.03 -0.04 1.46 1.43 2dgvA2 LYS 715 HD2 -0.03 -0.09 -0.17 -0.04 1.69 1.36 2dgvA2 LYS 715 HD3 -0.03 -0.05 -0.27 -0.04 1.68 1.29 2dgvA2 LYS 715 HE2 -0.02 0.03 -0.10 -0.04 2.99 2.86 2dgvA2 LYS 715 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 2dgvA2 LEU 716 H -0.08 0.82 0.39 -0.55 8.37 8.95 2dgvA2 LEU 716 HA -0.07 0.07 0.86 -0.75 4.35 4.46 2dgvA2 LEU 716 HB2 -0.18 0.25 0.28 -0.04 1.64 1.94 2dgvA2 LEU 716 HB3 -0.22 -0.12 0.04 -0.04 1.64 1.30 2dgvA2 LEU 716 HG -0.15 0.22 -0.05 -0.04 1.64 1.63 2dgvA2 LEU 716 HD13 -0.45 -0.03 -0.01 -0.04 0.93 0.41 2dgvA2 LEU 716 HD23 -0.10 -0.04 -0.01 -0.04 0.89 0.70 2dgvA2 SER 717 H -0.03 0.21 0.15 -0.55 8.46 8.25 2dgvA2 SER 717 HA -0.01 0.03 0.32 -0.75 4.49 4.08 2dgvA2 SER 717 HB2 0.00 -0.05 -0.04 -0.04 3.95 3.82 2dgvA2 SER 717 HB3 -0.01 0.09 0.08 -0.04 3.93 4.05 2dgvA2 GLY 718 H -0.03 0.07 -0.54 -0.55 8.43 7.39 2dgvA2 GLY 718 HA2 -0.02 -0.02 0.17 -0.51 4.01 3.63 2dgvA2 GLY 718 HA3 -0.01 0.07 0.43 -0.51 4.01 3.99 2dgvA2 ARG 719 H -0.05 0.20 -0.39 -0.55 8.46 7.67 2dgvA2 ARG 719 HA -0.04 0.06 0.80 -0.75 4.34 4.40 2dgvA2 ARG 719 HB2 -0.08 0.18 -0.00 -0.04 1.90 1.95 2dgvA2 ARG 719 HB3 -0.09 0.10 -0.07 -0.04 1.80 1.70 2dgvA2 ARG 719 HG2 -0.05 -0.05 -0.01 -0.04 1.67 1.52 2dgvA2 ARG 719 HG3 -0.03 0.18 -0.27 -0.04 1.67 1.50 2dgvA2 ARG 719 HD2 -0.04 0.04 -0.11 -0.04 3.22 3.07 2dgvA2 ARG 719 HD3 -0.11 -0.04 -0.20 -0.04 3.22 2.83 2dgvA2 GLU 720 H -0.04 0.12 0.07 -0.55 8.60 8.21 2dgvA2 GLU 720 HA -0.05 0.01 0.30 -0.75 4.29 3.80 2dgvA2 GLU 720 HB2 -0.03 -0.04 0.13 -0.04 2.09 2.12 2dgvA2 GLU 720 HB3 -0.02 0.07 -0.05 -0.04 1.99 1.94 2dgvA2 GLU 720 HG2 -0.02 0.15 0.01 -0.04 2.34 2.43 2dgvA2 GLU 720 HG3 -0.03 -0.10 -0.04 -0.04 2.34 2.13 2dgvA2 ILE 721 H -0.05 0.12 0.05 -0.55 8.25 7.82 2dgvA2 ILE 721 HA -0.05 0.35 0.91 -0.75 4.18 4.64 2dgvA2 ILE 721 HB -0.04 -0.09 0.09 -0.04 1.89 1.81 2dgvA2 ILE 721 HG12 -0.07 0.26 0.20 -0.04 1.49 1.83 2dgvA2 ILE 721 HG13 -0.02 -0.23 -0.11 -0.04 1.21 0.81 2dgvA2 ILE 721 HG23 -0.15 0.09 -0.02 -0.04 0.93 0.82 2dgvA2 ILE 721 HD13 -0.03 -0.01 -0.05 -0.04 0.88 0.75 2dgvA2 ASP 722 H 0.00 0.37 0.21 -0.55 8.40 8.43 2dgvA2 ASP 722 HA 0.03 0.15 1.01 -0.75 4.63 5.06 2dgvA2 ASP 722 HB2 0.04 -0.04 0.13 -0.04 2.71 2.80 2dgvA2 ASP 722 HB3 0.05 0.01 -0.01 -0.04 2.70 2.72 2dgvA2 VAL 723 H 0.05 0.12 0.13 -0.55 8.24 7.99 2dgvA2 VAL 723 HA 0.12 0.33 0.94 -0.75 4.13 4.77 2dgvA2 VAL 723 HB 0.10 0.16 0.16 -0.04 2.12 2.51 2dgvA2 VAL 723 HG13 0.27 0.02 -0.07 -0.04 0.97 1.15 2dgvA2 VAL 723 HG23 0.13 -0.04 -0.21 -0.04 0.95 0.79 2dgvA2 ARG 724 H 0.14 0.44 0.31 -0.55 8.46 8.79 2dgvA2 ARG 724 HA 0.07 0.12 0.65 -0.75 4.34 4.43 2dgvA2 ARG 724 HB2 0.09 -0.02 -0.11 -0.04 1.90 1.82 2dgvA2 ARG 724 HB3 0.05 0.01 0.05 -0.04 1.80 1.87 2dgvA2 ARG 724 HG2 0.05 0.06 0.06 -0.04 1.67 1.79 2dgvA2 ARG 724 HG3 0.07 -0.03 -0.83 -0.04 1.67 0.83 2dgvA2 ARG 724 HD2 0.05 -0.02 -0.16 -0.04 3.22 3.05 2dgvA2 ARG 724 HD3 0.03 -0.02 -0.06 -0.04 3.22 3.13 2dgvA2 ILE 725 H 0.06 0.15 0.14 -0.55 8.25 8.05 2dgvA2 ILE 725 HA 0.09 0.10 0.50 -0.75 4.18 4.10 2dgvA2 ILE 725 HB 0.04 -0.04 0.08 -0.04 1.89 1.93 2dgvA2 ILE 725 HG12 0.05 -0.05 0.11 -0.04 1.49 1.55 2dgvA2 ILE 725 HG13 0.03 0.01 0.04 -0.04 1.21 1.25 2dgvA2 ILE 725 HG23 0.05 0.04 -0.12 -0.04 0.93 0.86 2dgvA2 ILE 725 HD13 0.05 0.04 -0.14 -0.04 0.88 0.79 2dgvA2 ASP 726 H 0.09 0.47 0.26 -0.55 8.40 8.67 2dgvA2 ASP 726 HA 0.03 0.08 0.49 -0.75 4.63 4.47 2dgvA2 ASP 726 HB2 0.14 -0.06 -0.30 -0.04 2.71 2.44 2dgvA2 ASP 726 HB3 0.08 -0.01 -0.12 -0.04 2.70 2.61 2dgvA2 ARG 727 H 0.00 0.36 0.10 -0.55 8.46 8.37 2dgvA2 ARG 727 HA 0.01 0.03 0.26 -0.75 4.34 3.88 2dgvA2 ARG 727 HB2 -0.01 0.07 0.13 -0.04 1.90 2.04 2dgvA2 ARG 727 HB3 -0.01 -0.02 0.02 -0.04 1.80 1.74 2dgvA2 ARG 727 HG2 -0.01 0.01 -0.01 -0.04 1.67 1.62 2dgvA2 ARG 727 HG3 0.00 -0.01 -0.03 -0.04 1.67 1.59 2dgvA2 ARG 727 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 2dgvA2 ARG 727 HD3 0.00 0.02 0.02 -0.04 3.22 3.22 2dgvA2 ASN 728 H -0.02 0.08 -0.30 -0.55 8.53 7.75 2dgvA2 ASN 728 HA 0.00 0.11 0.67 -0.75 4.76 4.79 2dgvA2 ASN 728 HB2 -0.01 0.02 -0.02 -0.04 2.88 2.84 2dgvA2 ASN 728 HB3 -0.01 0.01 -0.02 -0.04 2.79 2.72 2dgvA2 ASN 728 HD21 -0.04 -0.03 -0.00 -0.04 7.03 6.92 2dgvA2 ASN 728 HD22 -0.08 0.03 -0.00 -0.04 7.74 7.64 2dgvA2 ALA 729 H 0.02 0.17 0.01 -0.55 8.40 8.06 2dgvA2 ALA 729 HA 0.05 0.18 0.84 -0.75 4.34 4.65 2dgvA2 ALA 729 HB3 0.06 0.06 -0.04 -0.04 1.41 1.44 2dgvA2 SER 730 H 0.02 0.16 0.10 -0.55 8.46 8.20 2dgvA2 SER 730 HA 0.01 0.17 0.92 -0.75 4.49 4.84 2dgvA2 SER 730 HB2 0.02 0.01 -0.07 -0.04 3.95 3.87 2dgvA2 SER 730 HB3 0.02 -0.04 0.15 -0.04 3.93 4.02 2dgvA2 GLY 731 H 0.00 0.15 0.05 -0.55 8.43 8.08 2dgvA2 GLY 731 HA2 0.00 0.13 0.48 -0.51 4.01 4.11 2dgvA2 GLY 731 HA3 0.00 0.03 0.25 -0.51 4.01 3.78 2dgvA2 PRO 732 HA 0.00 0.05 0.40 -0.51 4.44 4.39 2dgvA2 PRO 732 HB2 0.00 0.02 0.14 -0.04 2.28 2.39 2dgvA2 PRO 732 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2dgvA2 PRO 732 HG2 0.00 0.03 0.15 -0.04 2.03 2.17 2dgvA2 PRO 732 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 2dgvA2 PRO 732 HD2 0.00 0.06 0.17 -0.04 3.68 3.88 2dgvA2 PRO 732 HD3 0.00 0.18 0.21 -0.04 3.65 4.00 2dgvA2 SER 733 H 0.00 0.29 0.21 -0.55 8.46 8.41 2dgvA2 SER 733 HA -0.00 0.16 0.75 -0.75 4.49 4.64 2dgvA2 SER 733 HB2 -0.00 0.00 0.22 -0.04 3.95 4.13 2dgvA2 SER 733 HB3 -0.00 -0.03 0.06 -0.04 3.93 3.92 2dgvA2 SER 734 H -0.00 0.36 -0.11 -0.55 8.46 8.17 2dgvA2 SER 734 HA -0.00 0.15 0.94 -0.75 4.49 4.82 2dgvA2 SER 734 HB2 0.00 0.03 0.10 -0.04 3.95 4.04 2dgvA2 SER 734 HB3 -0.00 0.02 0.01 -0.04 3.93 3.92 2dgvA2 GLY 735 H -0.00 0.19 -0.03 -0.55 8.43 8.04 2dgvA2 GLY 735 HA2 -0.00 0.09 0.17 -0.51 4.01 3.75 2dgvA2 GLY 735 HA3 -0.00 0.14 0.29 -0.51 4.01 3.93