============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 31 1.040 33.610 -0.124 15.579 -99.200 -91.000 TRP6 31 1.020 35.483 -1.599 15.332 -99.200 -91.000 HIS 38 0.900 28.593 3.664 22.039 -99.200 -91.000 PHE 43 1.000 36.873 13.235 30.290 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rmzA20 PRO 685 HA 0.00 -0.03 0.17 -0.51 4.44 4.07 2rmzA20 PRO 685 HB2 0.00 -0.02 -0.07 -0.04 2.28 2.15 2rmzA20 PRO 685 HB3 0.00 -0.01 0.03 -0.04 2.02 2.00 2rmzA20 PRO 685 HG2 0.00 -0.01 0.03 -0.04 2.03 2.01 2rmzA20 PRO 685 HG3 0.00 0.00 0.04 -0.04 2.03 2.03 2rmzA20 PRO 685 HD2 0.00 -0.04 0.08 -0.04 3.68 3.68 2rmzA20 PRO 685 HD3 0.00 0.01 0.04 -0.04 3.65 3.66 2rmzA20 GLU 686 H 0.00 0.12 0.08 -0.55 8.60 8.26 2rmzA20 GLU 686 HA 0.00 0.04 0.54 -0.75 4.29 4.12 2rmzA20 GLU 686 HB2 0.00 -0.02 0.12 -0.04 2.09 2.15 2rmzA20 GLU 686 HB3 0.00 0.07 -0.02 -0.04 1.99 2.00 2rmzA20 GLU 686 HG2 0.00 0.02 0.01 -0.04 2.34 2.33 2rmzA20 GLU 686 HG3 0.00 -0.05 0.03 -0.04 2.34 2.28 2rmzA20 SER 687 H 0.00 0.17 0.20 -0.55 8.46 8.28 2rmzA20 SER 687 HA 0.00 0.20 0.87 -0.75 4.49 4.81 2rmzA20 SER 687 HB2 0.00 0.05 0.07 -0.04 3.95 4.03 2rmzA20 SER 687 HB3 0.00 -0.09 0.07 -0.04 3.93 3.87 2rmzA20 PRO 688 HA 0.00 0.05 0.35 -0.51 4.44 4.33 2rmzA20 PRO 688 HB2 0.00 0.00 0.05 -0.04 2.28 2.29 2rmzA20 PRO 688 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 2rmzA20 PRO 688 HG2 0.00 0.04 0.10 -0.04 2.03 2.13 2rmzA20 PRO 688 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 2rmzA20 PRO 688 HD2 0.00 0.10 0.22 -0.04 3.68 3.96 2rmzA20 PRO 688 HD3 0.00 0.18 0.22 -0.04 3.65 4.00 2rmzA20 LYS 689 H 0.00 0.08 -0.19 -0.55 8.42 7.76 2rmzA20 LYS 689 HA 0.00 0.10 0.78 -0.75 4.32 4.44 2rmzA20 LYS 689 HB2 0.00 -0.01 0.04 -0.04 1.87 1.85 2rmzA20 LYS 689 HB3 0.00 0.01 0.05 -0.04 1.79 1.81 2rmzA20 LYS 689 HG2 0.00 0.05 -0.17 -0.04 1.46 1.30 2rmzA20 LYS 689 HG3 0.00 -0.02 0.05 -0.04 1.46 1.45 2rmzA20 LYS 689 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 2rmzA20 LYS 689 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 2rmzA20 LYS 689 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 2rmzA20 LYS 689 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2rmzA20 GLY 690 H 0.00 0.13 0.14 -0.55 8.43 8.15 2rmzA20 GLY 690 HA2 0.00 0.00 0.34 -0.51 4.01 3.84 2rmzA20 GLY 690 HA3 0.00 0.13 0.51 -0.51 4.01 4.15 2rmzA20 PRO 691 HA 0.00 0.05 0.47 -0.51 4.44 4.45 2rmzA20 PRO 691 HB2 0.00 -0.07 0.09 -0.04 2.28 2.26 2rmzA20 PRO 691 HB3 0.00 0.01 0.16 -0.04 2.02 2.15 2rmzA20 PRO 691 HG2 0.00 0.10 0.12 -0.04 2.03 2.22 2rmzA20 PRO 691 HG3 0.00 0.09 0.08 -0.04 2.03 2.16 2rmzA20 PRO 691 HD2 0.00 -0.01 0.27 -0.04 3.68 3.90 2rmzA20 PRO 691 HD3 0.00 0.30 -0.06 -0.04 3.65 3.85 2rmzA20 ASP 692 H 0.00 0.16 0.27 -0.55 8.40 8.28 2rmzA20 ASP 692 HA 0.00 0.19 0.89 -0.75 4.63 4.96 2rmzA20 ASP 692 HB2 0.00 0.03 0.11 -0.04 2.71 2.81 2rmzA20 ASP 692 HB3 0.00 -0.01 0.17 -0.04 2.70 2.83 2rmzA20 ILE 693 H 0.00 0.05 0.11 -0.55 8.25 7.87 2rmzA20 ILE 693 HA 0.00 0.18 0.58 -0.75 4.18 4.19 2rmzA20 ILE 693 HB 0.00 0.04 0.14 -0.04 1.89 2.03 2rmzA20 ILE 693 HG12 0.00 -0.01 -0.10 -0.04 1.49 1.35 2rmzA20 ILE 693 HG13 0.00 0.03 0.09 -0.04 1.21 1.29 2rmzA20 ILE 693 HG23 0.00 -0.02 0.00 -0.04 0.93 0.87 2rmzA20 ILE 693 HD13 0.00 0.02 0.01 -0.04 0.88 0.87 2rmzA20 LEU 694 H 0.00 0.08 -0.11 -0.55 8.37 7.79 2rmzA20 LEU 694 HA 0.00 0.11 0.41 -0.75 4.35 4.12 2rmzA20 LEU 694 HB2 0.00 0.03 0.03 -0.04 1.64 1.66 2rmzA20 LEU 694 HB3 0.00 0.07 -0.03 -0.04 1.64 1.64 2rmzA20 LEU 694 HG 0.00 -0.10 0.04 -0.04 1.64 1.54 2rmzA20 LEU 694 HD13 0.00 0.03 0.02 -0.04 0.93 0.94 2rmzA20 LEU 694 HD23 0.00 0.02 -0.00 -0.04 0.89 0.87 2rmzA20 VAL 695 H 0.00 0.11 -0.28 -0.55 8.24 7.53 2rmzA20 VAL 695 HA 0.00 0.09 0.40 -0.75 4.13 3.87 2rmzA20 VAL 695 HB 0.00 0.04 0.09 -0.04 2.12 2.22 2rmzA20 VAL 695 HG13 0.00 0.02 0.02 -0.04 0.97 0.96 2rmzA20 VAL 695 HG23 0.00 0.01 -0.04 -0.04 0.95 0.88 2rmzA20 VAL 696 H 0.00 0.27 -0.32 -0.55 8.24 7.65 2rmzA20 VAL 696 HA 0.00 0.06 0.45 -0.75 4.13 3.89 2rmzA20 VAL 696 HB 0.00 0.09 0.18 -0.04 2.12 2.35 2rmzA20 VAL 696 HG13 0.00 -0.01 -0.04 -0.04 0.97 0.89 2rmzA20 VAL 696 HG23 0.00 0.03 0.08 -0.04 0.95 1.02 2rmzA20 LEU 697 H 0.00 0.47 -0.08 -0.55 8.37 8.21 2rmzA20 LEU 697 HA 0.00 0.04 0.44 -0.75 4.35 4.08 2rmzA20 LEU 697 HB2 0.00 0.05 0.14 -0.04 1.64 1.79 2rmzA20 LEU 697 HB3 0.00 0.03 0.16 -0.04 1.64 1.80 2rmzA20 LEU 697 HG 0.00 -0.01 -0.18 -0.04 1.64 1.41 2rmzA20 LEU 697 HD13 0.00 -0.01 0.05 -0.04 0.93 0.94 2rmzA20 LEU 697 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 2rmzA20 LEU 698 H 0.00 0.55 -0.13 -0.55 8.37 8.24 2rmzA20 LEU 698 HA 0.00 0.02 0.44 -0.75 4.35 4.06 2rmzA20 LEU 698 HB2 0.00 0.16 0.17 -0.04 1.64 1.93 2rmzA20 LEU 698 HB3 0.00 -0.02 -0.03 -0.04 1.64 1.56 2rmzA20 LEU 698 HG 0.00 -0.02 0.04 -0.04 1.64 1.62 2rmzA20 LEU 698 HD13 0.00 0.04 0.03 -0.04 0.93 0.96 2rmzA20 LEU 698 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 2rmzA20 SER 699 H 0.00 0.55 -0.17 -0.55 8.46 8.30 2rmzA20 SER 699 HA 0.00 0.01 0.42 -0.75 4.49 4.17 2rmzA20 SER 699 HB2 0.00 0.07 0.21 -0.04 3.95 4.19 2rmzA20 SER 699 HB3 0.00 -0.05 0.05 -0.04 3.93 3.89 2rmzA20 VAL 700 H 0.00 0.58 -0.16 -0.55 8.24 8.11 2rmzA20 VAL 700 HA 0.00 0.01 0.45 -0.75 4.13 3.84 2rmzA20 VAL 700 HB 0.00 0.12 0.19 -0.04 2.12 2.40 2rmzA20 VAL 700 HG13 0.00 -0.02 -0.04 -0.04 0.97 0.87 2rmzA20 VAL 700 HG23 0.00 -0.00 0.07 -0.04 0.95 0.98 2rmzA20 MET 701 H 0.00 0.57 -0.11 -0.55 8.47 8.38 2rmzA20 MET 701 HA 0.00 -0.01 0.43 -0.75 4.52 4.19 2rmzA20 MET 701 HB2 0.00 0.10 0.22 -0.04 2.15 2.43 2rmzA20 MET 701 HB3 0.00 -0.06 0.03 -0.04 2.03 1.97 2rmzA20 MET 701 HG2 0.00 -0.06 0.06 -0.04 2.63 2.59 2rmzA20 MET 701 HG3 0.00 0.17 0.12 -0.04 2.56 2.81 2rmzA20 MET 701 HE3 0.00 -0.01 -0.00 -0.04 2.10 2.05 2rmzA20 GLY 702 H 0.00 0.63 -0.24 -0.55 8.43 8.28 2rmzA20 GLY 702 HA2 0.00 -0.01 0.43 -0.51 4.01 3.92 2rmzA20 GLY 702 HA3 0.00 0.09 0.33 -0.51 4.01 3.92 2rmzA20 ALA 703 H 0.00 0.50 -0.15 -0.55 8.40 8.21 2rmzA20 ALA 703 HA 0.00 -0.01 0.41 -0.75 4.34 3.99 2rmzA20 ALA 703 HB3 0.00 0.04 0.14 -0.04 1.41 1.55 2rmzA20 ILE 704 H 0.00 0.46 -0.16 -0.55 8.25 8.00 2rmzA20 ILE 704 HA 0.00 0.01 0.44 -0.75 4.18 3.88 2rmzA20 ILE 704 HB 0.00 0.13 0.16 -0.04 1.89 2.14 2rmzA20 ILE 704 HG12 0.00 0.28 0.13 -0.04 1.49 1.87 2rmzA20 ILE 704 HG13 0.00 -0.04 0.02 -0.04 1.21 1.16 2rmzA20 ILE 704 HG23 0.00 -0.02 -0.02 -0.04 0.93 0.85 2rmzA20 ILE 704 HD13 -0.00 -0.02 0.00 -0.04 0.88 0.82 2rmzA20 LEU 705 H 0.01 0.55 -0.09 -0.55 8.37 8.29 2rmzA20 LEU 705 HA 0.01 0.01 0.47 -0.75 4.35 4.09 2rmzA20 LEU 705 HB2 0.01 0.03 0.14 -0.04 1.64 1.77 2rmzA20 LEU 705 HB3 0.01 0.10 0.17 -0.04 1.64 1.88 2rmzA20 LEU 705 HG 0.01 -0.02 -0.17 -0.04 1.64 1.42 2rmzA20 LEU 705 HD13 0.01 -0.02 0.06 -0.04 0.93 0.95 2rmzA20 LEU 705 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 2rmzA20 LEU 706 H 0.01 0.72 -0.06 -0.55 8.37 8.49 2rmzA20 LEU 706 HA 0.01 0.00 0.45 -0.75 4.35 4.06 2rmzA20 LEU 706 HB2 0.01 0.12 0.17 -0.04 1.64 1.89 2rmzA20 LEU 706 HB3 0.01 -0.06 0.03 -0.04 1.64 1.58 2rmzA20 LEU 706 HG 0.01 0.15 0.10 -0.04 1.64 1.86 2rmzA20 LEU 706 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.78 2rmzA20 LEU 706 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 2rmzA20 ILE 707 H 0.01 0.51 -0.14 -0.55 8.25 8.08 2rmzA20 ILE 707 HA 0.01 0.03 0.52 -0.75 4.18 3.98 2rmzA20 ILE 707 HB 0.01 0.03 0.13 -0.04 1.89 2.01 2rmzA20 ILE 707 HG12 0.00 -0.02 -0.14 -0.04 1.49 1.30 2rmzA20 ILE 707 HG13 0.01 -0.04 0.08 -0.04 1.21 1.21 2rmzA20 ILE 707 HG23 0.00 0.05 0.12 -0.04 0.93 1.06 2rmzA20 ILE 707 HD13 -0.00 0.00 0.00 -0.04 0.88 0.84 2rmzA20 GLY 708 H 0.01 0.47 -0.18 -0.55 8.43 8.19 2rmzA20 GLY 708 HA2 0.02 0.01 0.41 -0.51 4.01 3.94 2rmzA20 GLY 708 HA3 0.02 0.10 0.35 -0.51 4.01 3.96 2rmzA20 LEU 709 H 0.02 0.48 -0.17 -0.55 8.37 8.16 2rmzA20 LEU 709 HA 0.04 0.02 0.46 -0.75 4.35 4.12 2rmzA20 LEU 709 HB2 0.02 0.15 0.18 -0.04 1.64 1.95 2rmzA20 LEU 709 HB3 0.02 -0.03 -0.01 -0.04 1.64 1.58 2rmzA20 LEU 709 HG 0.03 -0.04 0.06 -0.04 1.64 1.65 2rmzA20 LEU 709 HD13 0.02 0.07 0.04 -0.04 0.93 1.02 2rmzA20 LEU 709 HD23 0.02 -0.00 0.01 -0.04 0.89 0.88 2rmzA20 ALA 710 H 0.02 0.42 -0.18 -0.55 8.40 8.12 2rmzA20 ALA 710 HA 0.03 -0.00 0.42 -0.75 4.34 4.04 2rmzA20 ALA 710 HB3 0.02 0.04 0.14 -0.04 1.41 1.56 2rmzA20 ALA 711 H 0.03 0.57 -0.22 -0.55 8.40 8.24 2rmzA20 ALA 711 HA 0.04 -0.00 0.44 -0.75 4.34 4.06 2rmzA20 ALA 711 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 2rmzA20 LEU 712 H 0.08 0.47 -0.19 -0.55 8.37 8.18 2rmzA20 LEU 712 HA 0.27 0.01 0.44 -0.75 4.35 4.31 2rmzA20 LEU 712 HB2 0.11 0.03 0.15 -0.04 1.64 1.88 2rmzA20 LEU 712 HB3 0.08 0.16 0.23 -0.04 1.64 2.07 2rmzA20 LEU 712 HG 0.07 -0.02 -0.21 -0.04 1.64 1.44 2rmzA20 LEU 712 HD13 0.20 -0.02 0.07 -0.04 0.93 1.13 2rmzA20 LEU 712 HD23 0.05 -0.01 0.00 -0.04 0.89 0.90 2rmzA20 LEU 713 H 0.07 0.56 -0.09 -0.55 8.37 8.37 2rmzA20 LEU 713 HA 0.05 0.02 0.47 -0.75 4.35 4.13 2rmzA20 LEU 713 HB2 0.04 0.12 0.18 -0.04 1.64 1.94 2rmzA20 LEU 713 HB3 0.03 -0.04 0.04 -0.04 1.64 1.63 2rmzA20 LEU 713 HG 0.04 0.10 0.08 -0.04 1.64 1.82 2rmzA20 LEU 713 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 2rmzA20 LEU 713 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 2rmzA20 ILE 714 H 0.09 0.54 -0.14 -0.55 8.25 8.19 2rmzA20 ILE 714 HA 0.08 -0.00 0.43 -0.75 4.18 3.93 2rmzA20 ILE 714 HB 0.09 0.13 0.20 -0.04 1.89 2.27 2rmzA20 ILE 714 HG12 0.04 -0.06 0.05 -0.04 1.49 1.48 2rmzA20 ILE 714 HG13 0.05 0.13 0.13 -0.04 1.21 1.48 2rmzA20 ILE 714 HG23 0.07 -0.02 -0.05 -0.04 0.93 0.88 2rmzA20 ILE 714 HD13 0.03 -0.02 -0.08 -0.04 0.88 0.77 2rmzA20 TRP 715 H 0.27 0.55 -0.21 -0.55 7.97 8.03 2rmzA20 TRP 715 HA 0.01 -0.01 0.40 -0.75 4.62 4.26 2rmzA20 TRP 715 HB2 0.00 0.08 0.16 -0.04 3.23 3.43 2rmzA20 TRP 715 HB3 0.00 0.16 0.17 -0.04 3.23 3.52 2rmzA20 TRP 715 HD1 -0.01 -0.06 0.13 -0.04 7.22 7.24 2rmzA20 TRP 715 HE1 -0.04 -0.01 -0.00 -0.04 10.20 10.11 2rmzA20 TRP 715 HE3 -0.00 0.03 0.02 -0.04 7.59 7.60 2rmzA20 TRP 715 HZ2 -0.02 -0.01 -0.01 -0.04 7.44 7.36 2rmzA20 TRP 715 HZ3 -0.00 -0.01 -0.00 -0.04 7.13 7.07 2rmzA20 TRP 715 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.12 2rmzA20 LYS 716 H 0.11 0.45 -0.20 -0.55 8.42 8.23 2rmzA20 LYS 716 HA -0.21 -0.00 0.41 -0.75 4.32 3.76 2rmzA20 LYS 716 HB2 -0.08 0.03 0.15 -0.04 1.87 1.93 2rmzA20 LYS 716 HB3 -0.01 0.16 0.19 -0.04 1.79 2.09 2rmzA20 LYS 716 HG2 -0.04 -0.01 -0.01 -0.04 1.46 1.36 2rmzA20 LYS 716 HG3 -0.05 -0.03 -0.14 -0.04 1.46 1.20 2rmzA20 LYS 716 HD2 -0.13 0.00 0.03 -0.04 1.69 1.55 2rmzA20 LYS 716 HD3 -0.08 -0.01 0.01 -0.04 1.68 1.55 2rmzA20 LYS 716 HE2 -0.13 -0.05 0.08 -0.04 2.99 2.86 2rmzA20 LYS 716 HE3 -0.30 0.01 0.05 -0.04 2.99 2.71 2rmzA20 LEU 717 H 0.06 0.52 -0.12 -0.55 8.37 8.28 2rmzA20 LEU 717 HA 0.03 0.01 0.44 -0.75 4.35 4.08 2rmzA20 LEU 717 HB2 0.06 0.12 0.21 -0.04 1.64 1.98 2rmzA20 LEU 717 HB3 0.05 -0.03 -0.01 -0.04 1.64 1.61 2rmzA20 LEU 717 HG 0.03 -0.02 0.02 -0.04 1.64 1.62 2rmzA20 LEU 717 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 2rmzA20 LEU 717 HD23 0.02 0.07 0.02 -0.04 0.89 0.96 2rmzA20 LEU 718 H 0.14 0.57 -0.09 -0.55 8.37 8.44 2rmzA20 LEU 718 HA 0.14 0.02 0.44 -0.75 4.35 4.20 2rmzA20 LEU 718 HB2 0.27 0.12 0.17 -0.04 1.64 2.15 2rmzA20 LEU 718 HB3 0.30 -0.05 0.02 -0.04 1.64 1.88 2rmzA20 LEU 718 HG 0.13 0.12 0.09 -0.04 1.64 1.93 2rmzA20 LEU 718 HD13 0.12 -0.02 -0.03 -0.04 0.93 0.96 2rmzA20 LEU 718 HD23 0.10 -0.02 0.01 -0.04 0.89 0.94 2rmzA20 ILE 719 H 0.11 0.56 -0.13 -0.55 8.25 8.24 2rmzA20 ILE 719 HA 0.04 -0.00 0.42 -0.75 4.18 3.88 2rmzA20 ILE 719 HB -0.13 0.12 0.18 -0.04 1.89 2.02 2rmzA20 ILE 719 HG12 0.00 -0.07 0.04 -0.04 1.49 1.43 2rmzA20 ILE 719 HG13 0.10 0.15 0.11 -0.04 1.21 1.53 2rmzA20 ILE 719 HG23 -0.10 -0.03 -0.06 -0.04 0.93 0.71 2rmzA20 ILE 719 HD13 -0.99 -0.03 -0.09 -0.04 0.88 -0.27 2rmzA20 THR 720 H 0.03 0.52 -0.17 -0.55 8.28 8.11 2rmzA20 THR 720 HA 0.01 -0.02 0.41 -0.75 4.39 4.04 2rmzA20 THR 720 HB 0.02 0.10 0.12 -0.04 4.32 4.52 2rmzA20 THR 720 HG23 0.00 -0.03 -0.02 -0.04 1.22 1.14 2rmzA20 ILE 721 H 0.07 0.41 -0.22 -0.55 8.25 7.97 2rmzA20 ILE 721 HA -0.01 0.00 0.39 -0.75 4.18 3.82 2rmzA20 ILE 721 HB 0.01 0.12 0.18 -0.04 1.89 2.16 2rmzA20 ILE 721 HG12 0.02 0.20 0.11 -0.04 1.49 1.78 2rmzA20 ILE 721 HG13 0.00 -0.09 0.01 -0.04 1.21 1.09 2rmzA20 ILE 721 HG23 -0.11 -0.03 -0.08 -0.04 0.93 0.67 2rmzA20 ILE 721 HD13 -0.01 -0.02 0.00 -0.04 0.88 0.81 2rmzA20 HIS 722 H 0.26 0.38 -0.17 -0.55 8.41 8.33 2rmzA20 HIS 722 HA 0.00 -0.04 0.36 -0.75 4.63 4.20 2rmzA20 HIS 722 HB2 0.02 0.14 0.14 -0.04 3.26 3.52 2rmzA20 HIS 722 HB3 0.01 -0.09 -0.02 -0.04 3.20 3.06 2rmzA20 HIS 722 HD2 0.02 -0.04 0.01 -0.04 6.97 6.92 2rmzA20 HIS 722 HE1 0.06 -0.09 -0.04 -0.04 7.75 7.64 2rmzA20 ASP 723 H 0.09 0.23 -0.34 -0.55 8.40 7.83 2rmzA20 ASP 723 HA 0.02 -0.15 0.32 -0.75 4.63 4.06 2rmzA20 ASP 723 HB2 0.02 0.02 0.14 -0.04 2.71 2.85 2rmzA20 ASP 723 HB3 -0.01 0.09 -0.01 -0.04 2.70 2.73 2rmzA20 ARG 724 H -0.06 -0.02 0.14 -0.55 8.46 7.97 2rmzA20 ARG 724 HA -0.09 0.15 0.65 -0.75 4.34 4.30 2rmzA20 ARG 724 HB2 -0.15 -0.08 0.09 -0.04 1.90 1.71 2rmzA20 ARG 724 HB3 -0.13 0.09 -0.01 -0.04 1.80 1.71 2rmzA20 ARG 724 HG2 -0.03 0.06 0.04 -0.04 1.67 1.70 2rmzA20 ARG 724 HG3 -0.02 -0.04 0.03 -0.04 1.67 1.59 2rmzA20 ARG 724 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.15 2rmzA20 ARG 724 HD3 -0.02 0.04 0.01 -0.04 3.22 3.20 2rmzA20 LYS 725 H -0.12 0.15 0.19 -0.55 8.42 8.08 2rmzA20 LYS 725 HA -0.23 0.10 0.73 -0.75 4.32 4.16 2rmzA20 LYS 725 HB2 -0.08 0.01 0.10 -0.04 1.87 1.86 2rmzA20 LYS 725 HB3 -0.08 -0.07 0.05 -0.04 1.79 1.64 2rmzA20 LYS 725 HG2 -0.08 -0.00 -0.06 -0.04 1.46 1.27 2rmzA20 LYS 725 HG3 -0.08 0.18 -0.03 -0.04 1.46 1.49 2rmzA20 LYS 725 HD2 -0.05 -0.02 0.03 -0.04 1.69 1.61 2rmzA20 LYS 725 HD3 -0.04 -0.07 0.01 -0.04 1.68 1.53 2rmzA20 LYS 725 HE2 -0.03 -0.07 0.01 -0.04 2.99 2.85 2rmzA20 LYS 725 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 2rmzA20 GLU 726 H -0.16 0.11 0.11 -0.55 8.60 8.11 2rmzA20 GLU 726 HA -0.01 -0.05 0.37 -0.75 4.29 3.86 2rmzA20 GLU 726 HB2 -0.05 0.19 -0.09 -0.04 2.09 2.10 2rmzA20 GLU 726 HB3 -0.01 -0.02 0.11 -0.04 1.99 2.03 2rmzA20 GLU 726 HG2 -0.00 -0.01 0.05 -0.04 2.34 2.34 2rmzA20 GLU 726 HG3 -0.04 -0.05 -0.06 -0.04 2.34 2.16 2rmzA20 PHE 727 H 0.01 0.07 -0.06 -0.55 8.34 7.81 2rmzA20 PHE 727 HA 0.00 0.12 0.04 -0.75 4.62 4.03 2rmzA20 PHE 727 HB2 0.00 -0.02 0.04 -0.04 3.15 3.13 2rmzA20 PHE 727 HB3 0.00 0.02 0.04 -0.04 3.06 3.08 2rmzA20 PHE 727 HD2 0.00 -0.02 0.02 -0.04 7.28 7.23 2rmzA20 PHE 727 HE2 0.00 -0.01 0.01 -0.04 7.38 7.34 2rmzA20 PHE 727 HZ -0.00 0.01 0.01 -0.04 7.32 7.30