============================================================================= 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 33.460 -0.409 15.536 -99.200 -91.000 TRP6 31 1.020 35.340 -1.874 15.285 -99.200 -91.000 HIS 38 0.900 28.593 3.677 22.095 -99.200 -91.000 PHE 43 1.000 34.321 20.577 31.229 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rmzA16 PRO 685 HA 0.00 -0.03 0.19 -0.51 4.44 4.09 2rmzA16 PRO 685 HB2 0.00 -0.01 -0.02 -0.04 2.28 2.21 2rmzA16 PRO 685 HB3 0.00 -0.01 0.03 -0.04 2.02 2.00 2rmzA16 PRO 685 HG2 0.00 0.00 0.05 -0.04 2.03 2.04 2rmzA16 PRO 685 HG3 0.00 0.00 0.04 -0.04 2.03 2.03 2rmzA16 PRO 685 HD2 0.00 0.01 0.08 -0.04 3.68 3.73 2rmzA16 PRO 685 HD3 0.00 0.00 0.03 -0.04 3.65 3.64 2rmzA16 GLU 686 H 0.00 0.21 0.10 -0.55 8.60 8.36 2rmzA16 GLU 686 HA 0.00 0.14 0.92 -0.75 4.29 4.59 2rmzA16 GLU 686 HB2 0.00 -0.01 0.11 -0.04 2.09 2.16 2rmzA16 GLU 686 HB3 0.00 0.00 0.01 -0.04 1.99 1.97 2rmzA16 GLU 686 HG2 0.00 0.05 -0.05 -0.04 2.34 2.30 2rmzA16 GLU 686 HG3 0.00 -0.07 -0.32 -0.04 2.34 1.91 2rmzA16 SER 687 H 0.00 0.13 -0.02 -0.55 8.46 8.02 2rmzA16 SER 687 HA 0.00 0.09 0.45 -0.75 4.49 4.28 2rmzA16 SER 687 HB2 0.00 0.00 0.10 -0.04 3.95 4.02 2rmzA16 SER 687 HB3 0.00 0.13 -0.28 -0.04 3.93 3.74 2rmzA16 PRO 688 HA 0.00 0.03 0.44 -0.51 4.44 4.40 2rmzA16 PRO 688 HB2 0.00 0.02 -0.02 -0.04 2.28 2.24 2rmzA16 PRO 688 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 2rmzA16 PRO 688 HG2 0.00 0.05 0.05 -0.04 2.03 2.09 2rmzA16 PRO 688 HG3 0.00 0.03 0.08 -0.04 2.03 2.09 2rmzA16 PRO 688 HD2 0.00 0.15 0.12 -0.04 3.68 3.90 2rmzA16 PRO 688 HD3 0.00 0.03 0.07 -0.04 3.65 3.71 2rmzA16 LYS 689 H 0.00 0.17 0.23 -0.55 8.42 8.27 2rmzA16 LYS 689 HA 0.00 0.13 0.88 -0.75 4.32 4.58 2rmzA16 LYS 689 HB2 0.00 -0.04 0.09 -0.04 1.87 1.88 2rmzA16 LYS 689 HB3 0.00 0.03 0.05 -0.04 1.79 1.83 2rmzA16 LYS 689 HG2 0.00 0.02 -0.05 -0.04 1.46 1.38 2rmzA16 LYS 689 HG3 0.00 0.18 -0.39 -0.04 1.46 1.21 2rmzA16 LYS 689 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 2rmzA16 LYS 689 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.58 2rmzA16 LYS 689 HE2 0.00 0.12 -0.03 -0.04 2.99 3.03 2rmzA16 LYS 689 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.89 2rmzA16 GLY 690 H 0.00 0.10 0.10 -0.55 8.43 8.09 2rmzA16 GLY 690 HA2 0.00 0.16 0.70 -0.51 4.01 4.36 2rmzA16 GLY 690 HA3 0.00 0.03 0.35 -0.51 4.01 3.88 2rmzA16 PRO 691 HA 0.00 0.03 0.41 -0.51 4.44 4.38 2rmzA16 PRO 691 HB2 0.00 0.01 -0.05 -0.04 2.28 2.19 2rmzA16 PRO 691 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 2rmzA16 PRO 691 HG2 0.00 0.05 0.07 -0.04 2.03 2.10 2rmzA16 PRO 691 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 2rmzA16 PRO 691 HD2 0.00 0.10 0.19 -0.04 3.68 3.93 2rmzA16 PRO 691 HD3 0.00 0.16 0.22 -0.04 3.65 3.99 2rmzA16 ASP 692 H 0.00 0.11 0.20 -0.55 8.40 8.17 2rmzA16 ASP 692 HA 0.00 0.18 0.58 -0.75 4.63 4.64 2rmzA16 ASP 692 HB2 0.00 -0.01 0.21 -0.04 2.71 2.87 2rmzA16 ASP 692 HB3 0.00 -0.14 0.09 -0.04 2.70 2.61 2rmzA16 ILE 693 H 0.00 0.26 0.21 -0.55 8.25 8.17 2rmzA16 ILE 693 HA 0.00 0.11 0.36 -0.75 4.18 3.89 2rmzA16 ILE 693 HB 0.00 0.08 0.16 -0.04 1.89 2.09 2rmzA16 ILE 693 HG12 0.00 -0.03 -0.02 -0.04 1.49 1.40 2rmzA16 ILE 693 HG13 0.00 0.01 0.11 -0.04 1.21 1.29 2rmzA16 ILE 693 HG23 0.00 -0.03 -0.03 -0.04 0.93 0.82 2rmzA16 ILE 693 HD13 0.00 0.02 0.02 -0.04 0.88 0.88 2rmzA16 LEU 694 H 0.00 0.02 -0.57 -0.55 8.37 7.28 2rmzA16 LEU 694 HA 0.00 0.09 0.41 -0.75 4.35 4.10 2rmzA16 LEU 694 HB2 0.00 -0.03 0.04 -0.04 1.64 1.62 2rmzA16 LEU 694 HB3 0.00 0.06 -0.02 -0.04 1.64 1.64 2rmzA16 LEU 694 HG 0.00 -0.07 0.02 -0.04 1.64 1.54 2rmzA16 LEU 694 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 2rmzA16 LEU 694 HD23 0.00 0.02 0.00 -0.04 0.89 0.87 2rmzA16 VAL 695 H 0.00 0.32 -0.10 -0.55 8.24 7.92 2rmzA16 VAL 695 HA 0.00 0.07 0.43 -0.75 4.13 3.88 2rmzA16 VAL 695 HB 0.00 0.03 0.08 -0.04 2.12 2.20 2rmzA16 VAL 695 HG13 0.00 -0.01 0.13 -0.04 0.97 1.04 2rmzA16 VAL 695 HG23 0.00 0.02 -0.08 -0.04 0.95 0.85 2rmzA16 VAL 696 H 0.00 0.28 -0.26 -0.55 8.24 7.71 2rmzA16 VAL 696 HA 0.00 0.06 0.44 -0.75 4.13 3.88 2rmzA16 VAL 696 HB 0.00 0.11 0.11 -0.04 2.12 2.30 2rmzA16 VAL 696 HG13 0.00 -0.00 -0.06 -0.04 0.97 0.87 2rmzA16 VAL 696 HG23 0.00 -0.00 -0.03 -0.04 0.95 0.88 2rmzA16 LEU 697 H 0.00 0.50 -0.08 -0.55 8.37 8.24 2rmzA16 LEU 697 HA 0.00 0.04 0.43 -0.75 4.35 4.06 2rmzA16 LEU 697 HB2 0.00 0.06 0.19 -0.04 1.64 1.85 2rmzA16 LEU 697 HB3 0.00 -0.02 0.03 -0.04 1.64 1.61 2rmzA16 LEU 697 HG 0.00 0.14 0.12 -0.04 1.64 1.86 2rmzA16 LEU 697 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.79 2rmzA16 LEU 697 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 2rmzA16 LEU 698 H 0.00 0.57 -0.17 -0.55 8.37 8.23 2rmzA16 LEU 698 HA 0.00 0.02 0.44 -0.75 4.35 4.05 2rmzA16 LEU 698 HB2 0.00 0.11 0.16 -0.04 1.64 1.87 2rmzA16 LEU 698 HB3 0.00 -0.03 0.02 -0.04 1.64 1.59 2rmzA16 LEU 698 HG 0.00 0.11 0.11 -0.04 1.64 1.82 2rmzA16 LEU 698 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.81 2rmzA16 LEU 698 HD23 0.00 -0.01 0.00 -0.04 0.89 0.84 2rmzA16 SER 699 H 0.00 0.53 -0.16 -0.55 8.46 8.29 2rmzA16 SER 699 HA 0.00 0.01 0.42 -0.75 4.49 4.17 2rmzA16 SER 699 HB2 0.00 0.08 0.21 -0.04 3.95 4.21 2rmzA16 SER 699 HB3 0.00 -0.04 0.05 -0.04 3.93 3.90 2rmzA16 VAL 700 H 0.00 0.60 -0.13 -0.55 8.24 8.16 2rmzA16 VAL 700 HA 0.00 0.02 0.45 -0.75 4.13 3.84 2rmzA16 VAL 700 HB 0.00 0.11 0.19 -0.04 2.12 2.39 2rmzA16 VAL 700 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 2rmzA16 VAL 700 HG23 0.00 -0.02 0.04 -0.04 0.95 0.92 2rmzA16 MET 701 H 0.00 0.64 -0.07 -0.55 8.47 8.49 2rmzA16 MET 701 HA 0.00 -0.01 0.44 -0.75 4.52 4.20 2rmzA16 MET 701 HB2 0.00 0.08 0.22 -0.04 2.15 2.42 2rmzA16 MET 701 HB3 0.00 -0.06 0.03 -0.04 2.03 1.97 2rmzA16 MET 701 HG2 0.00 -0.05 0.06 -0.04 2.63 2.59 2rmzA16 MET 701 HG3 0.00 0.12 0.12 -0.04 2.56 2.76 2rmzA16 MET 701 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.05 2rmzA16 GLY 702 H 0.00 0.73 -0.17 -0.55 8.43 8.45 2rmzA16 GLY 702 HA2 0.00 -0.01 0.44 -0.51 4.01 3.93 2rmzA16 GLY 702 HA3 0.00 0.08 0.33 -0.51 4.01 3.91 2rmzA16 ALA 703 H 0.00 0.52 -0.16 -0.55 8.40 8.21 2rmzA16 ALA 703 HA 0.00 -0.01 0.42 -0.75 4.34 4.00 2rmzA16 ALA 703 HB3 0.00 0.05 0.14 -0.04 1.41 1.56 2rmzA16 ILE 704 H 0.00 0.46 -0.17 -0.55 8.25 7.99 2rmzA16 ILE 704 HA 0.00 0.01 0.45 -0.75 4.18 3.89 2rmzA16 ILE 704 HB 0.00 0.14 0.18 -0.04 1.89 2.17 2rmzA16 ILE 704 HG12 0.00 -0.04 0.05 -0.04 1.49 1.46 2rmzA16 ILE 704 HG13 0.00 0.12 0.09 -0.04 1.21 1.38 2rmzA16 ILE 704 HG23 0.00 -0.02 -0.04 -0.04 0.93 0.83 2rmzA16 ILE 704 HD13 0.00 -0.01 0.00 -0.04 0.88 0.83 2rmzA16 LEU 705 H 0.01 0.48 -0.13 -0.55 8.37 8.19 2rmzA16 LEU 705 HA 0.01 0.01 0.47 -0.75 4.35 4.09 2rmzA16 LEU 705 HB2 0.01 0.14 0.22 -0.04 1.64 1.96 2rmzA16 LEU 705 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.57 2rmzA16 LEU 705 HG 0.01 -0.01 0.03 -0.04 1.64 1.63 2rmzA16 LEU 705 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 2rmzA16 LEU 705 HD23 0.01 0.06 0.03 -0.04 0.89 0.95 2rmzA16 LEU 706 H 0.01 0.62 -0.07 -0.55 8.37 8.39 2rmzA16 LEU 706 HA 0.01 0.02 0.44 -0.75 4.35 4.07 2rmzA16 LEU 706 HB2 0.01 0.11 0.18 -0.04 1.64 1.89 2rmzA16 LEU 706 HB3 0.01 -0.05 0.03 -0.04 1.64 1.59 2rmzA16 LEU 706 HG 0.01 0.13 0.10 -0.04 1.64 1.84 2rmzA16 LEU 706 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.82 2rmzA16 LEU 706 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 2rmzA16 ILE 707 H 0.01 0.53 -0.12 -0.55 8.25 8.12 2rmzA16 ILE 707 HA 0.01 0.03 0.53 -0.75 4.18 4.01 2rmzA16 ILE 707 HB 0.01 0.03 0.13 -0.04 1.89 2.02 2rmzA16 ILE 707 HG12 0.01 -0.01 -0.13 -0.04 1.49 1.32 2rmzA16 ILE 707 HG13 0.01 -0.04 0.08 -0.04 1.21 1.22 2rmzA16 ILE 707 HG23 0.01 0.05 0.11 -0.04 0.93 1.06 2rmzA16 ILE 707 HD13 0.00 0.00 0.00 -0.04 0.88 0.85 2rmzA16 GLY 708 H 0.01 0.53 -0.13 -0.55 8.43 8.30 2rmzA16 GLY 708 HA2 0.02 -0.00 0.41 -0.51 4.01 3.93 2rmzA16 GLY 708 HA3 0.02 0.11 0.35 -0.51 4.01 3.98 2rmzA16 LEU 709 H 0.02 0.48 -0.26 -0.55 8.37 8.07 2rmzA16 LEU 709 HA 0.04 0.01 0.44 -0.75 4.35 4.08 2rmzA16 LEU 709 HB2 0.02 0.18 0.18 -0.04 1.64 1.98 2rmzA16 LEU 709 HB3 0.02 -0.05 0.04 -0.04 1.64 1.61 2rmzA16 LEU 709 HG 0.02 0.19 0.14 -0.04 1.64 1.95 2rmzA16 LEU 709 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 2rmzA16 LEU 709 HD23 0.02 -0.02 0.03 -0.04 0.89 0.87 2rmzA16 ALA 710 H 0.03 0.42 -0.16 -0.55 8.40 8.14 2rmzA16 ALA 710 HA 0.03 -0.00 0.44 -0.75 4.34 4.05 2rmzA16 ALA 710 HB3 0.02 0.04 0.15 -0.04 1.41 1.58 2rmzA16 ALA 711 H 0.04 0.63 -0.18 -0.55 8.40 8.34 2rmzA16 ALA 711 HA 0.05 -0.00 0.44 -0.75 4.34 4.07 2rmzA16 ALA 711 HB3 0.03 0.04 0.09 -0.04 1.41 1.53 2rmzA16 LEU 712 H 0.08 0.53 -0.16 -0.55 8.37 8.27 2rmzA16 LEU 712 HA 0.26 0.01 0.45 -0.75 4.35 4.32 2rmzA16 LEU 712 HB2 0.11 0.03 0.15 -0.04 1.64 1.89 2rmzA16 LEU 712 HB3 0.07 0.14 0.20 -0.04 1.64 2.02 2rmzA16 LEU 712 HG 0.05 -0.02 -0.17 -0.04 1.64 1.47 2rmzA16 LEU 712 HD13 0.16 -0.02 0.07 -0.04 0.93 1.10 2rmzA16 LEU 712 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 2rmzA16 LEU 713 H 0.07 0.54 -0.11 -0.55 8.37 8.33 2rmzA16 LEU 713 HA 0.04 0.03 0.48 -0.75 4.35 4.14 2rmzA16 LEU 713 HB2 0.04 0.11 0.18 -0.04 1.64 1.93 2rmzA16 LEU 713 HB3 0.03 -0.04 0.04 -0.04 1.64 1.63 2rmzA16 LEU 713 HG 0.03 0.13 0.09 -0.04 1.64 1.85 2rmzA16 LEU 713 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.87 2rmzA16 LEU 713 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 2rmzA16 ILE 714 H 0.09 0.56 -0.14 -0.55 8.25 8.21 2rmzA16 ILE 714 HA 0.08 0.01 0.44 -0.75 4.18 3.96 2rmzA16 ILE 714 HB 0.09 0.11 0.22 -0.04 1.89 2.27 2rmzA16 ILE 714 HG12 0.05 -0.06 0.05 -0.04 1.49 1.48 2rmzA16 ILE 714 HG13 0.05 0.13 0.13 -0.04 1.21 1.48 2rmzA16 ILE 714 HG23 0.07 -0.03 -0.04 -0.04 0.93 0.90 2rmzA16 ILE 714 HD13 0.03 -0.03 -0.09 -0.04 0.88 0.76 2rmzA16 TRP 715 H 0.27 0.64 -0.13 -0.55 7.97 8.20 2rmzA16 TRP 715 HA 0.01 -0.00 0.41 -0.75 4.62 4.28 2rmzA16 TRP 715 HB2 0.00 0.07 0.15 -0.04 3.23 3.41 2rmzA16 TRP 715 HB3 -0.00 0.12 0.17 -0.04 3.23 3.48 2rmzA16 TRP 715 HD1 -0.01 -0.05 0.13 -0.04 7.22 7.24 2rmzA16 TRP 715 HE1 -0.04 -0.01 -0.00 -0.04 10.20 10.11 2rmzA16 TRP 715 HE3 -0.00 0.02 0.02 -0.04 7.59 7.58 2rmzA16 TRP 715 HZ2 -0.02 -0.01 -0.01 -0.04 7.44 7.36 2rmzA16 TRP 715 HZ3 -0.01 -0.01 -0.00 -0.04 7.13 7.07 2rmzA16 TRP 715 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.12 2rmzA16 LYS 716 H 0.10 0.50 -0.21 -0.55 8.42 8.26 2rmzA16 LYS 716 HA -0.25 -0.00 0.43 -0.75 4.32 3.75 2rmzA16 LYS 716 HB2 -0.10 0.05 0.16 -0.04 1.87 1.94 2rmzA16 LYS 716 HB3 -0.02 0.14 0.18 -0.04 1.79 2.05 2rmzA16 LYS 716 HG2 -0.05 -0.01 -0.00 -0.04 1.46 1.35 2rmzA16 LYS 716 HG3 -0.07 -0.03 -0.10 -0.04 1.46 1.23 2rmzA16 LYS 716 HD2 -0.16 0.00 0.03 -0.04 1.69 1.52 2rmzA16 LYS 716 HD3 -0.10 -0.01 0.01 -0.04 1.68 1.53 2rmzA16 LYS 716 HE2 -0.16 -0.04 0.08 -0.04 2.99 2.83 2rmzA16 LYS 716 HE3 -0.36 0.00 0.05 -0.04 2.99 2.64 2rmzA16 LEU 717 H 0.06 0.58 -0.14 -0.55 8.37 8.32 2rmzA16 LEU 717 HA 0.03 0.01 0.43 -0.75 4.35 4.07 2rmzA16 LEU 717 HB2 0.07 0.12 0.22 -0.04 1.64 2.01 2rmzA16 LEU 717 HB3 0.05 -0.05 0.02 -0.04 1.64 1.62 2rmzA16 LEU 717 HG 0.03 0.14 0.09 -0.04 1.64 1.86 2rmzA16 LEU 717 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.86 2rmzA16 LEU 717 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 2rmzA16 LEU 718 H 0.13 0.60 -0.13 -0.55 8.37 8.43 2rmzA16 LEU 718 HA 0.16 0.01 0.44 -0.75 4.35 4.20 2rmzA16 LEU 718 HB2 0.26 0.14 0.19 -0.04 1.64 2.20 2rmzA16 LEU 718 HB3 0.27 -0.06 0.03 -0.04 1.64 1.85 2rmzA16 LEU 718 HG 0.13 0.14 0.09 -0.04 1.64 1.96 2rmzA16 LEU 718 HD13 0.12 -0.02 -0.02 -0.04 0.93 0.96 2rmzA16 LEU 718 HD23 0.11 -0.02 0.01 -0.04 0.89 0.95 2rmzA16 ILE 719 H 0.08 0.54 -0.15 -0.55 8.25 8.17 2rmzA16 ILE 719 HA -0.02 -0.01 0.44 -0.75 4.18 3.83 2rmzA16 ILE 719 HB -0.16 0.12 0.20 -0.04 1.89 2.01 2rmzA16 ILE 719 HG12 -0.05 -0.07 0.04 -0.04 1.49 1.38 2rmzA16 ILE 719 HG13 0.02 0.16 0.10 -0.04 1.21 1.46 2rmzA16 ILE 719 HG23 -0.12 -0.03 -0.03 -0.04 0.93 0.71 2rmzA16 ILE 719 HD13 -0.99 -0.03 -0.08 -0.04 0.88 -0.27 2rmzA16 THR 720 H 0.02 0.56 -0.15 -0.55 8.28 8.17 2rmzA16 THR 720 HA 0.01 0.01 0.44 -0.75 4.39 4.09 2rmzA16 THR 720 HB 0.02 0.07 0.13 -0.04 4.32 4.51 2rmzA16 THR 720 HG23 0.01 -0.02 0.00 -0.04 1.22 1.16 2rmzA16 ILE 721 H 0.09 0.47 -0.19 -0.55 8.25 8.07 2rmzA16 ILE 721 HA 0.02 0.00 0.31 -0.75 4.18 3.76 2rmzA16 ILE 721 HB 0.07 0.10 0.16 -0.04 1.89 2.18 2rmzA16 ILE 721 HG12 0.03 0.05 0.06 -0.04 1.49 1.60 2rmzA16 ILE 721 HG13 0.03 -0.08 -0.02 -0.04 1.21 1.10 2rmzA16 ILE 721 HG23 -0.08 -0.03 -0.12 -0.04 0.93 0.66 2rmzA16 ILE 721 HD13 0.00 -0.02 -0.01 -0.04 0.88 0.81 2rmzA16 HIS 722 H 0.31 0.42 -0.20 -0.55 8.41 8.40 2rmzA16 HIS 722 HA 0.02 -0.04 0.37 -0.75 4.63 4.22 2rmzA16 HIS 722 HB2 0.02 0.15 0.16 -0.04 3.26 3.56 2rmzA16 HIS 722 HB3 0.02 -0.08 0.02 -0.04 3.20 3.11 2rmzA16 HIS 722 HD2 0.03 -0.04 0.02 -0.04 6.97 6.93 2rmzA16 HIS 722 HE1 0.06 -0.08 -0.02 -0.04 7.75 7.67 2rmzA16 ASP 723 H 0.11 0.33 -0.31 -0.55 8.40 7.99 2rmzA16 ASP 723 HA 0.05 0.04 0.79 -0.75 4.63 4.75 2rmzA16 ASP 723 HB2 0.04 -0.05 0.05 -0.04 2.71 2.71 2rmzA16 ASP 723 HB3 0.03 0.05 0.20 -0.04 2.70 2.93 2rmzA16 ARG 724 H 0.03 0.23 0.12 -0.55 8.46 8.29 2rmzA16 ARG 724 HA 0.02 0.11 0.88 -0.75 4.34 4.60 2rmzA16 ARG 724 HB2 0.01 0.17 -0.13 -0.04 1.90 1.91 2rmzA16 ARG 724 HB3 0.00 -0.05 0.04 -0.04 1.80 1.75 2rmzA16 ARG 724 HG2 0.01 0.15 -0.24 -0.04 1.67 1.54 2rmzA16 ARG 724 HG3 0.01 -0.05 0.06 -0.04 1.67 1.65 2rmzA16 ARG 724 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.12 2rmzA16 ARG 724 HD3 0.00 0.00 -0.02 -0.04 3.22 3.16 2rmzA16 LYS 725 H 0.04 0.15 0.11 -0.55 8.42 8.16 2rmzA16 LYS 725 HA 0.06 0.04 0.60 -0.75 4.32 4.27 2rmzA16 LYS 725 HB2 0.09 0.08 0.07 -0.04 1.87 2.07 2rmzA16 LYS 725 HB3 0.18 -0.12 0.06 -0.04 1.79 1.86 2rmzA16 LYS 725 HG2 0.05 0.02 -0.01 -0.04 1.46 1.48 2rmzA16 LYS 725 HG3 0.06 0.00 0.02 -0.04 1.46 1.50 2rmzA16 LYS 725 HD2 0.10 -0.04 0.02 -0.04 1.69 1.73 2rmzA16 LYS 725 HD3 0.07 0.03 -0.04 -0.04 1.68 1.69 2rmzA16 LYS 725 HE2 0.03 0.04 -0.07 -0.04 2.99 2.95 2rmzA16 LYS 725 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.96 2rmzA16 GLU 726 H 0.02 0.07 0.19 -0.55 8.60 8.33 2rmzA16 GLU 726 HA -0.06 0.13 0.42 -0.75 4.29 4.02 2rmzA16 GLU 726 HB2 -0.21 0.00 0.05 -0.04 2.09 1.89 2rmzA16 GLU 726 HB3 -0.12 0.03 0.14 -0.04 1.99 2.01 2rmzA16 GLU 726 HG2 -0.20 -0.11 0.15 -0.04 2.34 2.14 2rmzA16 GLU 726 HG3 -0.95 0.03 -0.14 -0.04 2.34 1.24 2rmzA16 PHE 727 H 0.09 -0.07 -0.17 -0.55 8.34 7.63 2rmzA16 PHE 727 HA -0.00 0.10 0.19 -0.75 4.62 4.16 2rmzA16 PHE 727 HB2 -0.00 -0.01 0.02 -0.04 3.15 3.11 2rmzA16 PHE 727 HB3 -0.00 0.04 0.04 -0.04 3.06 3.09 2rmzA16 PHE 727 HD2 -0.00 -0.01 0.02 -0.04 7.28 7.25 2rmzA16 PHE 727 HE2 -0.00 0.01 0.01 -0.04 7.38 7.35 2rmzA16 PHE 727 HZ -0.00 0.01 -0.00 -0.04 7.32 7.29