============================================================================= 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 33.333 -0.326 15.654 -99.200 -91.000 TRP6 31 1.020 35.193 -1.817 15.421 -99.200 -91.000 HIS 38 0.900 28.669 3.666 22.170 -99.200 -91.000 PHE 43 1.000 42.654 14.418 25.518 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rmzA7 PRO 685 HA 0.00 -0.04 0.17 -0.51 4.44 4.06 2rmzA7 PRO 685 HB2 0.00 0.08 -0.08 -0.04 2.28 2.24 2rmzA7 PRO 685 HB3 0.00 -0.03 0.05 -0.04 2.02 2.00 2rmzA7 PRO 685 HG2 0.00 -0.01 -0.08 -0.04 2.03 1.91 2rmzA7 PRO 685 HG3 0.00 -0.01 -0.01 -0.04 2.03 1.98 2rmzA7 PRO 685 HD2 0.00 -0.02 0.02 -0.04 3.68 3.64 2rmzA7 PRO 685 HD3 0.00 0.01 0.03 -0.04 3.65 3.65 2rmzA7 GLU 686 H 0.00 0.14 0.03 -0.55 8.60 8.22 2rmzA7 GLU 686 HA 0.00 -0.07 0.37 -0.75 4.29 3.84 2rmzA7 GLU 686 HB2 0.00 0.21 -0.11 -0.04 2.09 2.14 2rmzA7 GLU 686 HB3 0.00 -0.03 0.02 -0.04 1.99 1.93 2rmzA7 GLU 686 HG2 0.00 -0.01 0.02 -0.04 2.34 2.31 2rmzA7 GLU 686 HG3 0.00 -0.03 -0.13 -0.04 2.34 2.15 2rmzA7 SER 687 H 0.00 0.07 -0.05 -0.55 8.46 7.94 2rmzA7 SER 687 HA 0.00 0.15 0.53 -0.75 4.49 4.41 2rmzA7 SER 687 HB2 0.00 0.02 -0.00 -0.04 3.95 3.93 2rmzA7 SER 687 HB3 0.00 0.13 -0.06 -0.04 3.93 3.96 2rmzA7 PRO 688 HA 0.00 0.04 0.38 -0.51 4.44 4.35 2rmzA7 PRO 688 HB2 0.00 0.03 0.02 -0.04 2.28 2.29 2rmzA7 PRO 688 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 2rmzA7 PRO 688 HG2 0.00 0.06 0.05 -0.04 2.03 2.11 2rmzA7 PRO 688 HG3 0.00 0.02 0.06 -0.04 2.03 2.08 2rmzA7 PRO 688 HD2 0.00 0.17 0.09 -0.04 3.68 3.91 2rmzA7 PRO 688 HD3 0.00 0.04 -0.02 -0.04 3.65 3.64 2rmzA7 LYS 689 H 0.00 0.11 -0.20 -0.55 8.42 7.78 2rmzA7 LYS 689 HA 0.00 0.11 0.89 -0.75 4.32 4.57 2rmzA7 LYS 689 HB2 0.00 -0.05 -0.01 -0.04 1.87 1.77 2rmzA7 LYS 689 HB3 0.00 -0.00 0.07 -0.04 1.79 1.82 2rmzA7 LYS 689 HG2 0.00 0.26 -0.14 -0.04 1.46 1.54 2rmzA7 LYS 689 HG3 0.00 -0.04 0.05 -0.04 1.46 1.43 2rmzA7 LYS 689 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.61 2rmzA7 LYS 689 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.60 2rmzA7 LYS 689 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2rmzA7 LYS 689 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.90 2rmzA7 GLY 690 H 0.00 0.07 0.11 -0.55 8.43 8.06 2rmzA7 GLY 690 HA2 0.00 0.09 0.34 -0.51 4.01 3.93 2rmzA7 GLY 690 HA3 0.00 0.00 0.32 -0.51 4.01 3.83 2rmzA7 PRO 691 HA 0.00 0.09 0.46 -0.51 4.44 4.48 2rmzA7 PRO 691 HB2 0.00 0.02 0.01 -0.04 2.28 2.27 2rmzA7 PRO 691 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 2rmzA7 PRO 691 HG2 0.00 0.01 0.01 -0.04 2.03 2.01 2rmzA7 PRO 691 HG3 0.00 0.06 0.06 -0.04 2.03 2.10 2rmzA7 PRO 691 HD2 0.00 0.07 0.19 -0.04 3.68 3.90 2rmzA7 PRO 691 HD3 0.00 0.18 0.17 -0.04 3.65 3.96 2rmzA7 ASP 692 H 0.00 0.12 0.16 -0.55 8.40 8.13 2rmzA7 ASP 692 HA 0.00 0.12 0.44 -0.75 4.63 4.44 2rmzA7 ASP 692 HB2 0.00 -0.01 0.17 -0.04 2.71 2.82 2rmzA7 ASP 692 HB3 0.00 -0.15 0.07 -0.04 2.70 2.58 2rmzA7 ILE 693 H 0.00 0.20 0.22 -0.55 8.25 8.11 2rmzA7 ILE 693 HA 0.00 0.16 0.45 -0.75 4.18 4.04 2rmzA7 ILE 693 HB 0.00 -0.04 0.15 -0.04 1.89 1.96 2rmzA7 ILE 693 HG12 0.00 0.05 0.06 -0.04 1.49 1.56 2rmzA7 ILE 693 HG13 0.00 0.03 0.11 -0.04 1.21 1.31 2rmzA7 ILE 693 HG23 0.00 0.01 -0.04 -0.04 0.93 0.86 2rmzA7 ILE 693 HD13 0.00 0.01 0.04 -0.04 0.88 0.89 2rmzA7 LEU 694 H 0.00 0.09 -0.05 -0.55 8.37 7.87 2rmzA7 LEU 694 HA 0.00 0.11 0.41 -0.75 4.35 4.12 2rmzA7 LEU 694 HB2 0.00 -0.04 0.09 -0.04 1.64 1.65 2rmzA7 LEU 694 HB3 0.00 0.07 -0.03 -0.04 1.64 1.64 2rmzA7 LEU 694 HG 0.00 0.05 0.04 -0.04 1.64 1.69 2rmzA7 LEU 694 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 2rmzA7 LEU 694 HD23 0.00 0.02 0.02 -0.04 0.89 0.89 2rmzA7 VAL 695 H 0.00 0.05 -0.34 -0.55 8.24 7.39 2rmzA7 VAL 695 HA 0.00 0.08 0.39 -0.75 4.13 3.85 2rmzA7 VAL 695 HB 0.00 0.11 0.09 -0.04 2.12 2.28 2rmzA7 VAL 695 HG13 0.00 0.01 -0.08 -0.04 0.97 0.87 2rmzA7 VAL 695 HG23 0.00 -0.01 0.04 -0.04 0.95 0.95 2rmzA7 VAL 696 H 0.00 0.39 -0.27 -0.55 8.24 7.81 2rmzA7 VAL 696 HA 0.00 0.05 0.44 -0.75 4.13 3.86 2rmzA7 VAL 696 HB 0.00 0.11 0.15 -0.04 2.12 2.34 2rmzA7 VAL 696 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.86 2rmzA7 VAL 696 HG23 0.00 0.02 -0.01 -0.04 0.95 0.92 2rmzA7 LEU 697 H 0.00 0.53 -0.10 -0.55 8.37 8.26 2rmzA7 LEU 697 HA 0.00 0.04 0.43 -0.75 4.35 4.06 2rmzA7 LEU 697 HB2 0.00 0.06 0.17 -0.04 1.64 1.84 2rmzA7 LEU 697 HB3 0.00 -0.02 0.02 -0.04 1.64 1.60 2rmzA7 LEU 697 HG 0.00 0.15 0.10 -0.04 1.64 1.85 2rmzA7 LEU 697 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.81 2rmzA7 LEU 697 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 2rmzA7 LEU 698 H 0.00 0.52 -0.19 -0.55 8.37 8.15 2rmzA7 LEU 698 HA 0.00 0.02 0.43 -0.75 4.35 4.05 2rmzA7 LEU 698 HB2 0.00 0.12 0.16 -0.04 1.64 1.88 2rmzA7 LEU 698 HB3 0.00 -0.03 0.02 -0.04 1.64 1.59 2rmzA7 LEU 698 HG 0.00 0.11 0.10 -0.04 1.64 1.81 2rmzA7 LEU 698 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 2rmzA7 LEU 698 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 2rmzA7 SER 699 H 0.00 0.51 -0.15 -0.55 8.46 8.28 2rmzA7 SER 699 HA 0.00 0.01 0.42 -0.75 4.49 4.17 2rmzA7 SER 699 HB2 0.00 0.10 0.20 -0.04 3.95 4.21 2rmzA7 SER 699 HB3 0.00 -0.03 0.05 -0.04 3.93 3.90 2rmzA7 VAL 700 H 0.00 0.57 -0.20 -0.55 8.24 8.07 2rmzA7 VAL 700 HA 0.00 0.01 0.44 -0.75 4.13 3.83 2rmzA7 VAL 700 HB 0.00 0.13 0.20 -0.04 2.12 2.41 2rmzA7 VAL 700 HG13 0.00 -0.02 -0.03 -0.04 0.97 0.87 2rmzA7 VAL 700 HG23 0.00 -0.01 0.03 -0.04 0.95 0.93 2rmzA7 MET 701 H 0.00 0.67 -0.05 -0.55 8.47 8.54 2rmzA7 MET 701 HA 0.00 -0.01 0.44 -0.75 4.52 4.20 2rmzA7 MET 701 HB2 0.00 0.08 0.23 -0.04 2.15 2.42 2rmzA7 MET 701 HB3 0.00 -0.05 0.03 -0.04 2.03 1.97 2rmzA7 MET 701 HG2 0.00 -0.05 0.05 -0.04 2.63 2.60 2rmzA7 MET 701 HG3 0.00 0.11 0.10 -0.04 2.56 2.73 2rmzA7 MET 701 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.05 2rmzA7 GLY 702 H 0.00 0.79 -0.14 -0.55 8.43 8.54 2rmzA7 GLY 702 HA2 0.01 -0.02 0.43 -0.51 4.01 3.92 2rmzA7 GLY 702 HA3 0.00 0.07 0.33 -0.51 4.01 3.90 2rmzA7 ALA 703 H 0.00 0.56 -0.18 -0.55 8.40 8.24 2rmzA7 ALA 703 HA 0.01 -0.02 0.42 -0.75 4.34 4.00 2rmzA7 ALA 703 HB3 0.00 0.05 0.14 -0.04 1.41 1.56 2rmzA7 ILE 704 H 0.00 0.48 -0.19 -0.55 8.25 7.99 2rmzA7 ILE 704 HA 0.01 0.01 0.45 -0.75 4.18 3.89 2rmzA7 ILE 704 HB 0.01 0.15 0.19 -0.04 1.89 2.19 2rmzA7 ILE 704 HG12 0.00 -0.05 0.04 -0.04 1.49 1.45 2rmzA7 ILE 704 HG13 0.00 0.19 0.09 -0.04 1.21 1.45 2rmzA7 ILE 704 HG23 0.01 -0.03 -0.03 -0.04 0.93 0.84 2rmzA7 ILE 704 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.80 2rmzA7 LEU 705 H 0.01 0.50 -0.11 -0.55 8.37 8.22 2rmzA7 LEU 705 HA 0.01 0.01 0.46 -0.75 4.35 4.08 2rmzA7 LEU 705 HB2 0.01 0.15 0.21 -0.04 1.64 1.97 2rmzA7 LEU 705 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.57 2rmzA7 LEU 705 HG 0.01 -0.01 0.03 -0.04 1.64 1.63 2rmzA7 LEU 705 HD13 0.01 -0.02 0.04 -0.04 0.93 0.93 2rmzA7 LEU 705 HD23 0.01 0.07 0.03 -0.04 0.89 0.96 2rmzA7 LEU 706 H 0.01 0.56 -0.11 -0.55 8.37 8.29 2rmzA7 LEU 706 HA 0.01 0.01 0.44 -0.75 4.35 4.06 2rmzA7 LEU 706 HB2 0.01 0.11 0.18 -0.04 1.64 1.90 2rmzA7 LEU 706 HB3 0.01 -0.04 0.03 -0.04 1.64 1.59 2rmzA7 LEU 706 HG 0.01 0.14 0.10 -0.04 1.64 1.85 2rmzA7 LEU 706 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.82 2rmzA7 LEU 706 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 2rmzA7 ILE 707 H 0.01 0.53 -0.11 -0.55 8.25 8.13 2rmzA7 ILE 707 HA 0.01 0.04 0.53 -0.75 4.18 4.01 2rmzA7 ILE 707 HB 0.01 0.02 0.12 -0.04 1.89 2.00 2rmzA7 ILE 707 HG12 0.01 -0.01 -0.16 -0.04 1.49 1.29 2rmzA7 ILE 707 HG13 0.01 -0.04 0.08 -0.04 1.21 1.22 2rmzA7 ILE 707 HG23 0.01 0.05 0.11 -0.04 0.93 1.06 2rmzA7 ILE 707 HD13 0.00 -0.00 0.00 -0.04 0.88 0.84 2rmzA7 GLY 708 H 0.01 0.53 -0.14 -0.55 8.43 8.29 2rmzA7 GLY 708 HA2 0.02 0.01 0.42 -0.51 4.01 3.95 2rmzA7 GLY 708 HA3 0.02 0.10 0.35 -0.51 4.01 3.97 2rmzA7 LEU 709 H 0.02 0.55 -0.18 -0.55 8.37 8.21 2rmzA7 LEU 709 HA 0.04 0.01 0.44 -0.75 4.35 4.08 2rmzA7 LEU 709 HB2 0.02 0.05 0.14 -0.04 1.64 1.81 2rmzA7 LEU 709 HB3 0.02 0.13 0.16 -0.04 1.64 1.91 2rmzA7 LEU 709 HG 0.02 -0.03 -0.20 -0.04 1.64 1.40 2rmzA7 LEU 709 HD13 0.02 -0.02 0.06 -0.04 0.93 0.95 2rmzA7 LEU 709 HD23 0.01 0.00 -0.00 -0.04 0.89 0.86 2rmzA7 ALA 710 H 0.03 0.45 -0.20 -0.55 8.40 8.13 2rmzA7 ALA 710 HA 0.03 -0.01 0.41 -0.75 4.34 4.02 2rmzA7 ALA 710 HB3 0.02 0.04 0.14 -0.04 1.41 1.57 2rmzA7 ALA 711 H 0.04 0.50 -0.32 -0.55 8.40 8.07 2rmzA7 ALA 711 HA 0.06 -0.00 0.45 -0.75 4.34 4.09 2rmzA7 ALA 711 HB3 0.04 0.03 0.11 -0.04 1.41 1.55 2rmzA7 LEU 712 H 0.08 0.47 -0.12 -0.55 8.37 8.26 2rmzA7 LEU 712 HA 0.24 0.01 0.45 -0.75 4.35 4.29 2rmzA7 LEU 712 HB2 0.07 0.16 0.25 -0.04 1.64 2.08 2rmzA7 LEU 712 HB3 0.07 -0.04 0.01 -0.04 1.64 1.64 2rmzA7 LEU 712 HG 0.16 -0.04 0.07 -0.04 1.64 1.79 2rmzA7 LEU 712 HD13 0.09 -0.03 0.00 -0.04 0.93 0.95 2rmzA7 LEU 712 HD23 0.05 -0.01 0.01 -0.04 0.89 0.91 2rmzA7 LEU 713 H 0.07 0.51 -0.12 -0.55 8.37 8.28 2rmzA7 LEU 713 HA 0.04 0.03 0.47 -0.75 4.35 4.13 2rmzA7 LEU 713 HB2 0.04 0.12 0.17 -0.04 1.64 1.93 2rmzA7 LEU 713 HB3 0.04 -0.02 -0.01 -0.04 1.64 1.60 2rmzA7 LEU 713 HG 0.02 -0.02 0.04 -0.04 1.64 1.64 2rmzA7 LEU 713 HD13 0.03 0.06 -0.02 -0.04 0.93 0.96 2rmzA7 LEU 713 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86 2rmzA7 ILE 714 H 0.09 0.53 -0.12 -0.55 8.25 8.20 2rmzA7 ILE 714 HA 0.08 0.01 0.45 -0.75 4.18 3.97 2rmzA7 ILE 714 HB 0.09 0.10 0.21 -0.04 1.89 2.25 2rmzA7 ILE 714 HG12 0.05 -0.06 0.05 -0.04 1.49 1.49 2rmzA7 ILE 714 HG13 0.05 0.13 0.13 -0.04 1.21 1.48 2rmzA7 ILE 714 HG23 0.07 -0.02 -0.05 -0.04 0.93 0.89 2rmzA7 ILE 714 HD13 0.04 -0.03 -0.06 -0.04 0.88 0.79 2rmzA7 TRP 715 H 0.27 0.61 -0.12 -0.55 7.97 8.18 2rmzA7 TRP 715 HA 0.01 0.01 0.42 -0.75 4.62 4.31 2rmzA7 TRP 715 HB2 0.00 0.05 0.14 -0.04 3.23 3.39 2rmzA7 TRP 715 HB3 0.00 0.11 0.16 -0.04 3.23 3.46 2rmzA7 TRP 715 HD1 -0.00 -0.06 0.13 -0.04 7.22 7.25 2rmzA7 TRP 715 HE1 -0.04 -0.00 -0.01 -0.04 10.20 10.11 2rmzA7 TRP 715 HE3 -0.00 0.02 0.01 -0.04 7.59 7.58 2rmzA7 TRP 715 HZ2 -0.02 -0.00 -0.01 -0.04 7.44 7.36 2rmzA7 TRP 715 HZ3 -0.00 -0.01 -0.00 -0.04 7.13 7.07 2rmzA7 TRP 715 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.12 2rmzA7 LYS 716 H 0.10 0.50 -0.16 -0.55 8.42 8.31 2rmzA7 LYS 716 HA -0.26 0.00 0.41 -0.75 4.32 3.72 2rmzA7 LYS 716 HB2 -0.12 0.01 0.15 -0.04 1.87 1.87 2rmzA7 LYS 716 HB3 -0.01 0.11 0.22 -0.04 1.79 2.07 2rmzA7 LYS 716 HG2 -0.04 -0.02 -0.01 -0.04 1.46 1.34 2rmzA7 LYS 716 HG3 -0.04 0.00 -0.26 -0.04 1.46 1.12 2rmzA7 LYS 716 HD2 -0.15 -0.00 0.03 -0.04 1.69 1.52 2rmzA7 LYS 716 HD3 -0.08 -0.01 -0.00 -0.04 1.68 1.55 2rmzA7 LYS 716 HE2 -0.08 -0.04 0.08 -0.04 2.99 2.90 2rmzA7 LYS 716 HE3 -0.23 -0.01 0.11 -0.04 2.99 2.82 2rmzA7 LEU 717 H 0.06 0.62 -0.16 -0.55 8.37 8.33 2rmzA7 LEU 717 HA 0.03 0.01 0.42 -0.75 4.35 4.05 2rmzA7 LEU 717 HB2 0.04 0.03 0.13 -0.04 1.64 1.80 2rmzA7 LEU 717 HB3 0.07 0.10 0.18 -0.04 1.64 1.94 2rmzA7 LEU 717 HG 0.04 -0.01 -0.16 -0.04 1.64 1.48 2rmzA7 LEU 717 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 2rmzA7 LEU 717 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 2rmzA7 LEU 718 H 0.14 0.54 -0.16 -0.55 8.37 8.34 2rmzA7 LEU 718 HA 0.15 0.01 0.44 -0.75 4.35 4.19 2rmzA7 LEU 718 HB2 0.29 0.13 0.19 -0.04 1.64 2.20 2rmzA7 LEU 718 HB3 0.30 -0.06 0.03 -0.04 1.64 1.86 2rmzA7 LEU 718 HG 0.13 0.18 0.11 -0.04 1.64 2.02 2rmzA7 LEU 718 HD13 0.12 -0.03 -0.03 -0.04 0.93 0.95 2rmzA7 LEU 718 HD23 0.10 -0.02 0.01 -0.04 0.89 0.93 2rmzA7 ILE 719 H 0.11 0.59 -0.11 -0.55 8.25 8.29 2rmzA7 ILE 719 HA 0.03 -0.02 0.43 -0.75 4.18 3.87 2rmzA7 ILE 719 HB -0.16 0.11 0.18 -0.04 1.89 1.98 2rmzA7 ILE 719 HG12 0.02 -0.06 0.04 -0.04 1.49 1.44 2rmzA7 ILE 719 HG13 0.07 0.15 0.09 -0.04 1.21 1.48 2rmzA7 ILE 719 HG23 -0.11 -0.02 -0.07 -0.04 0.93 0.69 2rmzA7 ILE 719 HD13 -1.03 -0.03 -0.08 -0.04 0.88 -0.30 2rmzA7 THR 720 H 0.03 0.54 -0.16 -0.55 8.28 8.14 2rmzA7 THR 720 HA 0.01 0.02 0.40 -0.75 4.39 4.07 2rmzA7 THR 720 HB 0.02 0.09 0.14 -0.04 4.32 4.52 2rmzA7 THR 720 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.09 2rmzA7 ILE 721 H 0.08 0.38 -0.26 -0.55 8.25 7.91 2rmzA7 ILE 721 HA 0.01 0.01 0.31 -0.75 4.18 3.76 2rmzA7 ILE 721 HB 0.03 0.12 0.15 -0.04 1.89 2.15 2rmzA7 ILE 721 HG12 0.00 -0.08 0.01 -0.04 1.49 1.39 2rmzA7 ILE 721 HG13 0.03 0.16 0.09 -0.04 1.21 1.45 2rmzA7 ILE 721 HG23 -0.09 -0.04 -0.10 -0.04 0.93 0.67 2rmzA7 ILE 721 HD13 0.02 -0.05 -0.06 -0.04 0.88 0.75 2rmzA7 HIS 722 H 0.28 0.39 -0.23 -0.55 8.41 8.30 2rmzA7 HIS 722 HA 0.02 -0.05 0.36 -0.75 4.63 4.20 2rmzA7 HIS 722 HB2 0.02 0.18 0.15 -0.04 3.26 3.58 2rmzA7 HIS 722 HB3 0.02 -0.09 0.01 -0.04 3.20 3.10 2rmzA7 HIS 722 HD2 0.03 -0.05 0.02 -0.04 6.97 6.93 2rmzA7 HIS 722 HE1 0.07 -0.09 -0.04 -0.04 7.75 7.65 2rmzA7 ASP 723 H 0.10 0.33 -0.32 -0.55 8.40 7.97 2rmzA7 ASP 723 HA 0.03 -0.02 0.80 -0.75 4.63 4.69 2rmzA7 ASP 723 HB2 0.03 0.08 0.12 -0.04 2.71 2.89 2rmzA7 ASP 723 HB3 0.01 0.10 0.01 -0.04 2.70 2.78 2rmzA7 ARG 724 H -0.00 0.11 0.15 -0.55 8.46 8.16 2rmzA7 ARG 724 HA -0.01 0.15 0.40 -0.75 4.34 4.12 2rmzA7 ARG 724 HB2 -0.02 -0.08 0.14 -0.04 1.90 1.89 2rmzA7 ARG 724 HB3 -0.03 -0.04 0.03 -0.04 1.80 1.72 2rmzA7 ARG 724 HG2 -0.02 0.04 0.05 -0.04 1.67 1.70 2rmzA7 ARG 724 HG3 -0.01 0.10 0.08 -0.04 1.67 1.80 2rmzA7 ARG 724 HD2 -0.02 -0.04 0.05 -0.04 3.22 3.17 2rmzA7 ARG 724 HD3 -0.02 -0.04 0.03 -0.04 3.22 3.15 2rmzA7 LYS 725 H -0.04 0.04 -0.12 -0.55 8.42 7.74 2rmzA7 LYS 725 HA -0.10 0.16 0.87 -0.75 4.32 4.49 2rmzA7 LYS 725 HB2 -0.10 -0.02 0.04 -0.04 1.87 1.75 2rmzA7 LYS 725 HB3 -0.23 0.00 -0.00 -0.04 1.79 1.51 2rmzA7 LYS 725 HG2 -0.12 0.05 -0.05 -0.04 1.46 1.30 2rmzA7 LYS 725 HG3 -0.07 -0.06 -0.15 -0.04 1.46 1.13 2rmzA7 LYS 725 HD2 -0.08 -0.02 -0.01 -0.04 1.69 1.54 2rmzA7 LYS 725 HD3 -0.16 0.04 -0.01 -0.04 1.68 1.51 2rmzA7 LYS 725 HE2 -0.08 0.01 -0.02 -0.04 2.99 2.86 2rmzA7 LYS 725 HE3 -0.06 -0.00 -0.03 -0.04 2.99 2.86 2rmzA7 GLU 726 H -0.12 0.14 0.12 -0.55 8.60 8.19 2rmzA7 GLU 726 HA 0.02 0.16 0.40 -0.75 4.29 4.12 2rmzA7 GLU 726 HB2 0.12 -0.05 0.10 -0.04 2.09 2.22 2rmzA7 GLU 726 HB3 0.17 -0.01 0.01 -0.04 1.99 2.12 2rmzA7 GLU 726 HG2 0.03 0.06 0.02 -0.04 2.34 2.41 2rmzA7 GLU 726 HG3 -0.00 0.03 0.06 -0.04 2.34 2.39 2rmzA7 PHE 727 H -0.42 0.11 -0.21 -0.55 8.34 7.27 2rmzA7 PHE 727 HA -0.01 0.23 0.38 -0.75 4.62 4.47 2rmzA7 PHE 727 HB2 -0.01 0.01 0.03 -0.04 3.15 3.15 2rmzA7 PHE 727 HB3 -0.01 0.10 -0.26 -0.04 3.06 2.86 2rmzA7 PHE 727 HD2 -0.01 0.01 -0.08 -0.04 7.28 7.16 2rmzA7 PHE 727 HE2 -0.01 0.01 -0.00 -0.04 7.38 7.34 2rmzA7 PHE 727 HZ -0.00 0.01 -0.00 -0.04 7.32 7.28