============================================================================= 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 33.464 -0.269 15.618 -99.200 -91.000 TRP6 31 1.020 35.379 -1.680 15.340 -99.200 -91.000 HIS 38 0.900 29.148 3.806 22.195 -99.200 -91.000 PHE 43 1.000 30.955 13.253 31.165 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rmzA2 PRO 685 HA 0.00 -0.02 0.19 -0.51 4.44 4.09 2rmzA2 PRO 685 HB2 0.00 -0.00 -0.09 -0.04 2.28 2.15 2rmzA2 PRO 685 HB3 0.00 -0.00 0.04 -0.04 2.02 2.02 2rmzA2 PRO 685 HG2 0.00 -0.02 0.06 -0.04 2.03 2.03 2rmzA2 PRO 685 HG3 0.00 0.01 0.03 -0.04 2.03 2.03 2rmzA2 PRO 685 HD2 0.00 0.01 0.05 -0.04 3.68 3.70 2rmzA2 PRO 685 HD3 0.00 0.01 0.04 -0.04 3.65 3.66 2rmzA2 GLU 686 H 0.00 0.22 0.10 -0.55 8.60 8.38 2rmzA2 GLU 686 HA 0.00 0.15 0.92 -0.75 4.29 4.61 2rmzA2 GLU 686 HB2 0.00 0.02 -0.05 -0.04 2.09 2.02 2rmzA2 GLU 686 HB3 0.00 -0.00 0.12 -0.04 1.99 2.07 2rmzA2 GLU 686 HG2 0.00 -0.02 -0.19 -0.04 2.34 2.08 2rmzA2 GLU 686 HG3 0.00 -0.00 0.05 -0.04 2.34 2.35 2rmzA2 SER 687 H 0.00 0.18 -0.01 -0.55 8.46 8.08 2rmzA2 SER 687 HA 0.00 0.05 0.44 -0.75 4.49 4.22 2rmzA2 SER 687 HB2 0.00 -0.16 0.17 -0.04 3.95 3.92 2rmzA2 SER 687 HB3 0.00 0.22 0.16 -0.04 3.93 4.28 2rmzA2 PRO 688 HA 0.00 0.11 0.38 -0.51 4.44 4.42 2rmzA2 PRO 688 HB2 0.00 0.03 0.02 -0.04 2.28 2.29 2rmzA2 PRO 688 HB3 0.00 0.07 0.09 -0.04 2.02 2.14 2rmzA2 PRO 688 HG2 0.00 0.07 0.07 -0.04 2.03 2.13 2rmzA2 PRO 688 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 2rmzA2 PRO 688 HD2 0.00 0.11 0.16 -0.04 3.68 3.91 2rmzA2 PRO 688 HD3 0.00 0.07 0.13 -0.04 3.65 3.81 2rmzA2 LYS 689 H 0.00 0.05 -0.23 -0.55 8.42 7.68 2rmzA2 LYS 689 HA 0.00 0.08 0.36 -0.75 4.32 4.01 2rmzA2 LYS 689 HB2 0.00 -0.04 0.02 -0.04 1.87 1.81 2rmzA2 LYS 689 HB3 0.00 -0.01 -0.06 -0.04 1.79 1.68 2rmzA2 LYS 689 HG2 0.00 0.04 0.00 -0.04 1.46 1.46 2rmzA2 LYS 689 HG3 0.00 -0.05 0.03 -0.04 1.46 1.40 2rmzA2 LYS 689 HD2 0.00 0.00 0.00 -0.04 1.69 1.65 2rmzA2 LYS 689 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 2rmzA2 LYS 689 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 2rmzA2 LYS 689 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 2rmzA2 GLY 690 H 0.00 0.01 -0.34 -0.55 8.43 7.56 2rmzA2 GLY 690 HA2 0.00 0.01 0.31 -0.51 4.01 3.82 2rmzA2 GLY 690 HA3 0.00 0.06 0.30 -0.51 4.01 3.86 2rmzA2 PRO 691 HA 0.00 0.02 0.37 -0.51 4.44 4.32 2rmzA2 PRO 691 HB2 0.00 0.01 -0.05 -0.04 2.28 2.21 2rmzA2 PRO 691 HB3 0.00 -0.04 0.05 -0.04 2.02 1.98 2rmzA2 PRO 691 HG2 0.00 0.07 0.03 -0.04 2.03 2.08 2rmzA2 PRO 691 HG3 0.00 0.03 -0.02 -0.04 2.03 2.00 2rmzA2 PRO 691 HD2 0.00 0.15 0.14 -0.04 3.68 3.93 2rmzA2 PRO 691 HD3 0.00 -0.01 0.04 -0.04 3.65 3.64 2rmzA2 ASP 692 H 0.00 -0.06 0.22 -0.55 8.40 8.01 2rmzA2 ASP 692 HA 0.00 0.25 0.84 -0.75 4.63 4.96 2rmzA2 ASP 692 HB2 0.00 -0.05 0.15 -0.04 2.71 2.78 2rmzA2 ASP 692 HB3 0.00 0.02 0.03 -0.04 2.70 2.70 2rmzA2 ILE 693 H 0.00 0.18 0.24 -0.55 8.25 8.12 2rmzA2 ILE 693 HA 0.00 0.16 0.51 -0.75 4.18 4.09 2rmzA2 ILE 693 HB 0.00 -0.03 0.17 -0.04 1.89 1.99 2rmzA2 ILE 693 HG12 0.00 0.06 0.07 -0.04 1.49 1.58 2rmzA2 ILE 693 HG13 0.00 -0.04 0.13 -0.04 1.21 1.26 2rmzA2 ILE 693 HG23 0.00 0.02 -0.01 -0.04 0.93 0.89 2rmzA2 ILE 693 HD13 0.00 0.03 0.05 -0.04 0.88 0.92 2rmzA2 LEU 694 H 0.00 0.03 -0.03 -0.55 8.37 7.82 2rmzA2 LEU 694 HA 0.00 0.11 0.40 -0.75 4.35 4.11 2rmzA2 LEU 694 HB2 0.00 -0.06 0.02 -0.04 1.64 1.57 2rmzA2 LEU 694 HB3 0.00 0.09 -0.02 -0.04 1.64 1.67 2rmzA2 LEU 694 HG 0.00 -0.09 0.09 -0.04 1.64 1.60 2rmzA2 LEU 694 HD13 0.00 0.03 0.01 -0.04 0.93 0.93 2rmzA2 LEU 694 HD23 0.00 0.02 0.01 -0.04 0.89 0.88 2rmzA2 VAL 695 H 0.00 0.03 -0.52 -0.55 8.24 7.20 2rmzA2 VAL 695 HA 0.00 0.07 0.34 -0.75 4.13 3.79 2rmzA2 VAL 695 HB 0.00 0.18 0.03 -0.04 2.12 2.29 2rmzA2 VAL 695 HG13 0.00 0.01 -0.09 -0.04 0.97 0.84 2rmzA2 VAL 695 HG23 0.00 0.01 -0.12 -0.04 0.95 0.80 2rmzA2 VAL 696 H 0.00 0.36 -0.22 -0.55 8.24 7.82 2rmzA2 VAL 696 HA 0.00 0.06 0.47 -0.75 4.13 3.91 2rmzA2 VAL 696 HB 0.00 0.08 0.18 -0.04 2.12 2.34 2rmzA2 VAL 696 HG13 0.00 -0.01 -0.02 -0.04 0.97 0.90 2rmzA2 VAL 696 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 2rmzA2 LEU 697 H 0.00 0.56 -0.05 -0.55 8.37 8.34 2rmzA2 LEU 697 HA 0.00 0.04 0.43 -0.75 4.35 4.07 2rmzA2 LEU 697 HB2 0.00 0.05 0.16 -0.04 1.64 1.81 2rmzA2 LEU 697 HB3 0.00 -0.01 0.03 -0.04 1.64 1.62 2rmzA2 LEU 697 HG 0.00 0.11 0.11 -0.04 1.64 1.81 2rmzA2 LEU 697 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 2rmzA2 LEU 697 HD23 0.00 -0.00 0.02 -0.04 0.89 0.87 2rmzA2 LEU 698 H 0.00 0.51 -0.20 -0.55 8.37 8.13 2rmzA2 LEU 698 HA 0.00 0.03 0.43 -0.75 4.35 4.06 2rmzA2 LEU 698 HB2 0.00 0.12 0.14 -0.04 1.64 1.86 2rmzA2 LEU 698 HB3 0.00 -0.03 0.01 -0.04 1.64 1.58 2rmzA2 LEU 698 HG 0.00 0.08 0.09 -0.04 1.64 1.77 2rmzA2 LEU 698 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 2rmzA2 LEU 698 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 2rmzA2 SER 699 H 0.00 0.50 -0.18 -0.55 8.46 8.23 2rmzA2 SER 699 HA 0.00 0.01 0.42 -0.75 4.49 4.17 2rmzA2 SER 699 HB2 0.00 0.08 0.21 -0.04 3.95 4.20 2rmzA2 SER 699 HB3 0.00 -0.05 0.05 -0.04 3.93 3.90 2rmzA2 VAL 700 H 0.00 0.64 -0.13 -0.55 8.24 8.19 2rmzA2 VAL 700 HA 0.00 0.01 0.45 -0.75 4.13 3.84 2rmzA2 VAL 700 HB 0.00 0.12 0.19 -0.04 2.12 2.39 2rmzA2 VAL 700 HG13 0.00 -0.02 -0.05 -0.04 0.97 0.86 2rmzA2 VAL 700 HG23 0.00 -0.02 0.05 -0.04 0.95 0.94 2rmzA2 MET 701 H 0.00 0.60 -0.12 -0.55 8.47 8.40 2rmzA2 MET 701 HA 0.00 -0.00 0.45 -0.75 4.52 4.21 2rmzA2 MET 701 HB2 0.00 0.09 0.22 -0.04 2.15 2.42 2rmzA2 MET 701 HB3 0.00 -0.06 0.04 -0.04 2.03 1.97 2rmzA2 MET 701 HG2 0.00 -0.05 0.05 -0.04 2.63 2.60 2rmzA2 MET 701 HG3 0.00 0.14 0.10 -0.04 2.56 2.76 2rmzA2 MET 701 HE3 0.00 -0.01 -0.00 -0.04 2.10 2.05 2rmzA2 GLY 702 H 0.00 0.68 -0.20 -0.55 8.43 8.37 2rmzA2 GLY 702 HA2 0.00 -0.01 0.44 -0.51 4.01 3.93 2rmzA2 GLY 702 HA3 0.00 0.08 0.33 -0.51 4.01 3.91 2rmzA2 ALA 703 H 0.00 0.58 -0.12 -0.55 8.40 8.32 2rmzA2 ALA 703 HA 0.00 -0.01 0.42 -0.75 4.34 4.00 2rmzA2 ALA 703 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 2rmzA2 ILE 704 H 0.00 0.45 -0.24 -0.55 8.25 7.91 2rmzA2 ILE 704 HA 0.01 0.01 0.44 -0.75 4.18 3.88 2rmzA2 ILE 704 HB 0.00 0.18 0.19 -0.04 1.89 2.22 2rmzA2 ILE 704 HG12 0.00 -0.05 0.05 -0.04 1.49 1.45 2rmzA2 ILE 704 HG13 0.00 0.15 0.10 -0.04 1.21 1.43 2rmzA2 ILE 704 HG23 0.01 -0.02 -0.04 -0.04 0.93 0.83 2rmzA2 ILE 704 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 2rmzA2 LEU 705 H 0.01 0.49 -0.13 -0.55 8.37 8.19 2rmzA2 LEU 705 HA 0.01 0.01 0.46 -0.75 4.35 4.08 2rmzA2 LEU 705 HB2 0.01 0.15 0.21 -0.04 1.64 1.97 2rmzA2 LEU 705 HB3 0.01 -0.05 0.03 -0.04 1.64 1.59 2rmzA2 LEU 705 HG 0.01 0.19 0.12 -0.04 1.64 1.92 2rmzA2 LEU 705 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 2rmzA2 LEU 705 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 2rmzA2 LEU 706 H 0.01 0.62 -0.06 -0.55 8.37 8.39 2rmzA2 LEU 706 HA 0.01 0.02 0.46 -0.75 4.35 4.09 2rmzA2 LEU 706 HB2 0.01 0.10 0.17 -0.04 1.64 1.87 2rmzA2 LEU 706 HB3 0.01 -0.04 0.03 -0.04 1.64 1.60 2rmzA2 LEU 706 HG 0.01 0.13 0.09 -0.04 1.64 1.82 2rmzA2 LEU 706 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 2rmzA2 LEU 706 HD23 0.01 -0.02 0.01 -0.04 0.89 0.86 2rmzA2 ILE 707 H 0.01 0.56 -0.10 -0.55 8.25 8.17 2rmzA2 ILE 707 HA 0.01 0.04 0.54 -0.75 4.18 4.03 2rmzA2 ILE 707 HB 0.01 0.05 0.14 -0.04 1.89 2.04 2rmzA2 ILE 707 HG12 0.01 -0.03 -0.08 -0.04 1.49 1.35 2rmzA2 ILE 707 HG13 0.01 -0.03 0.08 -0.04 1.21 1.23 2rmzA2 ILE 707 HG23 0.01 0.04 0.07 -0.04 0.93 1.00 2rmzA2 ILE 707 HD13 0.00 0.00 0.00 -0.04 0.88 0.85 2rmzA2 GLY 708 H 0.01 0.53 -0.15 -0.55 8.43 8.28 2rmzA2 GLY 708 HA2 0.02 0.00 0.42 -0.51 4.01 3.94 2rmzA2 GLY 708 HA3 0.02 0.12 0.35 -0.51 4.01 3.99 2rmzA2 LEU 709 H 0.02 0.51 -0.23 -0.55 8.37 8.13 2rmzA2 LEU 709 HA 0.04 0.01 0.44 -0.75 4.35 4.08 2rmzA2 LEU 709 HB2 0.02 0.06 0.15 -0.04 1.64 1.82 2rmzA2 LEU 709 HB3 0.02 0.13 0.16 -0.04 1.64 1.91 2rmzA2 LEU 709 HG 0.02 -0.03 -0.17 -0.04 1.64 1.42 2rmzA2 LEU 709 HD13 0.02 -0.02 0.06 -0.04 0.93 0.95 2rmzA2 LEU 709 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 2rmzA2 ALA 710 H 0.02 0.45 -0.19 -0.55 8.40 8.14 2rmzA2 ALA 710 HA 0.03 -0.00 0.42 -0.75 4.34 4.04 2rmzA2 ALA 710 HB3 0.02 0.05 0.15 -0.04 1.41 1.59 2rmzA2 ALA 711 H 0.04 0.59 -0.20 -0.55 8.40 8.28 2rmzA2 ALA 711 HA 0.05 0.00 0.47 -0.75 4.34 4.11 2rmzA2 ALA 711 HB3 0.03 0.04 0.10 -0.04 1.41 1.54 2rmzA2 LEU 712 H 0.08 0.55 -0.12 -0.55 8.37 8.33 2rmzA2 LEU 712 HA 0.25 0.00 0.45 -0.75 4.35 4.30 2rmzA2 LEU 712 HB2 0.10 0.03 0.14 -0.04 1.64 1.88 2rmzA2 LEU 712 HB3 0.07 0.13 0.21 -0.04 1.64 2.00 2rmzA2 LEU 712 HG 0.04 -0.02 -0.17 -0.04 1.64 1.45 2rmzA2 LEU 712 HD13 0.17 -0.02 0.07 -0.04 0.93 1.11 2rmzA2 LEU 712 HD23 0.04 -0.01 0.00 -0.04 0.89 0.88 2rmzA2 LEU 713 H 0.06 0.59 -0.12 -0.55 8.37 8.35 2rmzA2 LEU 713 HA 0.03 0.02 0.46 -0.75 4.35 4.10 2rmzA2 LEU 713 HB2 0.04 0.12 0.17 -0.04 1.64 1.93 2rmzA2 LEU 713 HB3 0.02 -0.05 0.03 -0.04 1.64 1.61 2rmzA2 LEU 713 HG 0.03 0.15 0.08 -0.04 1.64 1.85 2rmzA2 LEU 713 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.87 2rmzA2 LEU 713 HD23 0.00 -0.02 0.01 -0.04 0.89 0.85 2rmzA2 ILE 714 H 0.09 0.52 -0.16 -0.55 8.25 8.14 2rmzA2 ILE 714 HA 0.07 0.01 0.44 -0.75 4.18 3.95 2rmzA2 ILE 714 HB 0.09 0.12 0.21 -0.04 1.89 2.27 2rmzA2 ILE 714 HG12 0.04 -0.06 0.05 -0.04 1.49 1.49 2rmzA2 ILE 714 HG13 0.05 0.15 0.13 -0.04 1.21 1.50 2rmzA2 ILE 714 HG23 0.08 -0.02 -0.06 -0.04 0.93 0.88 2rmzA2 ILE 714 HD13 0.04 -0.02 -0.05 -0.04 0.88 0.80 2rmzA2 TRP 715 H 0.27 0.57 -0.15 -0.55 7.97 8.12 2rmzA2 TRP 715 HA 0.01 0.01 0.40 -0.75 4.62 4.29 2rmzA2 TRP 715 HB2 0.00 0.05 0.15 -0.04 3.23 3.38 2rmzA2 TRP 715 HB3 -0.00 0.15 0.18 -0.04 3.23 3.51 2rmzA2 TRP 715 HD1 -0.01 -0.06 0.13 -0.04 7.22 7.24 2rmzA2 TRP 715 HE1 -0.04 -0.00 -0.01 -0.04 10.20 10.10 2rmzA2 TRP 715 HE3 -0.00 0.03 0.02 -0.04 7.59 7.59 2rmzA2 TRP 715 HZ2 -0.03 -0.00 -0.01 -0.04 7.44 7.36 2rmzA2 TRP 715 HZ3 -0.01 -0.01 -0.00 -0.04 7.13 7.07 2rmzA2 TRP 715 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.12 2rmzA2 LYS 716 H 0.07 0.47 -0.19 -0.55 8.42 8.21 2rmzA2 LYS 716 HA -0.31 0.00 0.42 -0.75 4.32 3.68 2rmzA2 LYS 716 HB2 -0.14 0.05 0.16 -0.04 1.87 1.90 2rmzA2 LYS 716 HB3 -0.04 0.14 0.17 -0.04 1.79 2.02 2rmzA2 LYS 716 HG2 -0.08 -0.01 -0.01 -0.04 1.46 1.32 2rmzA2 LYS 716 HG3 -0.09 -0.03 -0.10 -0.04 1.46 1.20 2rmzA2 LYS 716 HD2 -0.20 0.01 0.03 -0.04 1.69 1.49 2rmzA2 LYS 716 HD3 -0.13 -0.01 0.01 -0.04 1.68 1.51 2rmzA2 LYS 716 HE2 -0.20 -0.04 0.07 -0.04 2.99 2.78 2rmzA2 LYS 716 HE3 -0.43 0.00 0.04 -0.04 2.99 2.56 2rmzA2 LEU 717 H 0.04 0.56 -0.15 -0.55 8.37 8.27 2rmzA2 LEU 717 HA 0.01 -0.00 0.43 -0.75 4.35 4.04 2rmzA2 LEU 717 HB2 0.03 0.01 0.13 -0.04 1.64 1.77 2rmzA2 LEU 717 HB3 0.06 0.12 0.19 -0.04 1.64 1.97 2rmzA2 LEU 717 HG 0.04 0.00 -0.18 -0.04 1.64 1.45 2rmzA2 LEU 717 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 2rmzA2 LEU 717 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.86 2rmzA2 LEU 718 H 0.13 0.59 -0.15 -0.55 8.37 8.39 2rmzA2 LEU 718 HA 0.15 -0.00 0.42 -0.75 4.35 4.16 2rmzA2 LEU 718 HB2 0.30 0.15 0.21 -0.04 1.64 2.26 2rmzA2 LEU 718 HB3 0.29 -0.06 0.03 -0.04 1.64 1.85 2rmzA2 LEU 718 HG 0.13 0.17 0.09 -0.04 1.64 1.99 2rmzA2 LEU 718 HD13 0.13 -0.03 -0.04 -0.04 0.93 0.95 2rmzA2 LEU 718 HD23 0.10 -0.02 0.01 -0.04 0.89 0.93 2rmzA2 ILE 719 H 0.09 0.60 -0.11 -0.55 8.25 8.28 2rmzA2 ILE 719 HA -0.00 -0.01 0.43 -0.75 4.18 3.84 2rmzA2 ILE 719 HB -0.18 0.11 0.19 -0.04 1.89 1.96 2rmzA2 ILE 719 HG12 0.02 -0.06 0.04 -0.04 1.49 1.44 2rmzA2 ILE 719 HG13 0.06 0.15 0.09 -0.04 1.21 1.47 2rmzA2 ILE 719 HG23 -0.12 -0.02 -0.07 -0.04 0.93 0.67 2rmzA2 ILE 719 HD13 -1.06 -0.03 -0.09 -0.04 0.88 -0.34 2rmzA2 THR 720 H 0.01 0.59 -0.12 -0.55 8.28 8.21 2rmzA2 THR 720 HA -0.01 0.02 0.43 -0.75 4.39 4.07 2rmzA2 THR 720 HB 0.00 0.06 0.12 -0.04 4.32 4.46 2rmzA2 THR 720 HG23 -0.02 -0.02 0.01 -0.04 1.22 1.15 2rmzA2 ILE 721 H 0.07 0.45 -0.18 -0.55 8.25 8.04 2rmzA2 ILE 721 HA -0.01 0.02 0.35 -0.75 4.18 3.78 2rmzA2 ILE 721 HB -0.05 -0.07 0.03 -0.04 1.89 1.77 2rmzA2 ILE 721 HG12 0.08 0.21 0.24 -0.04 1.49 1.97 2rmzA2 ILE 721 HG13 -0.07 0.05 -0.04 -0.04 1.21 1.11 2rmzA2 ILE 721 HG23 0.00 -0.01 0.04 -0.04 0.93 0.92 2rmzA2 ILE 721 HD13 -0.03 -0.05 -0.01 -0.04 0.88 0.76 2rmzA2 HIS 722 H 0.24 0.30 -0.41 -0.55 8.41 8.01 2rmzA2 HIS 722 HA 0.02 -0.03 0.37 -0.75 4.63 4.23 2rmzA2 HIS 722 HB2 0.02 0.23 0.16 -0.04 3.26 3.63 2rmzA2 HIS 722 HB3 0.03 -0.08 0.00 -0.04 3.20 3.11 2rmzA2 HIS 722 HD2 0.04 -0.05 0.02 -0.04 6.97 6.94 2rmzA2 HIS 722 HE1 0.07 -0.10 -0.05 -0.04 7.75 7.63 2rmzA2 ASP 723 H 0.08 0.30 -0.29 -0.55 8.40 7.94 2rmzA2 ASP 723 HA 0.01 0.08 0.85 -0.75 4.63 4.82 2rmzA2 ASP 723 HB2 0.04 -0.06 0.02 -0.04 2.71 2.67 2rmzA2 ASP 723 HB3 0.00 0.02 0.16 -0.04 2.70 2.84 2rmzA2 ARG 724 H -0.13 0.15 0.06 -0.55 8.46 7.98 2rmzA2 ARG 724 HA -0.10 0.12 0.61 -0.75 4.34 4.21 2rmzA2 ARG 724 HB2 -0.32 0.01 0.07 -0.04 1.90 1.62 2rmzA2 ARG 724 HB3 -0.18 -0.09 0.13 -0.04 1.80 1.62 2rmzA2 ARG 724 HG2 -0.08 -0.03 0.02 -0.04 1.67 1.55 2rmzA2 ARG 724 HG3 -0.08 0.18 -0.04 -0.04 1.67 1.69 2rmzA2 ARG 724 HD2 -0.08 -0.03 0.06 -0.04 3.22 3.13 2rmzA2 ARG 724 HD3 -0.05 -0.02 0.04 -0.04 3.22 3.14 2rmzA2 LYS 725 H -0.11 0.12 0.18 -0.55 8.42 8.06 2rmzA2 LYS 725 HA -0.09 0.09 0.40 -0.75 4.32 3.96 2rmzA2 LYS 725 HB2 -0.07 -0.05 0.14 -0.04 1.87 1.85 2rmzA2 LYS 725 HB3 -0.06 -0.02 0.04 -0.04 1.79 1.71 2rmzA2 LYS 725 HG2 -0.05 0.03 0.06 -0.04 1.46 1.46 2rmzA2 LYS 725 HG3 -0.06 0.04 0.12 -0.04 1.46 1.52 2rmzA2 LYS 725 HD2 -0.04 -0.01 0.04 -0.04 1.69 1.64 2rmzA2 LYS 725 HD3 -0.03 -0.02 0.03 -0.04 1.68 1.61 2rmzA2 LYS 725 HE2 -0.03 0.00 0.02 -0.04 2.99 2.94 2rmzA2 LYS 725 HE3 -0.03 0.04 0.03 -0.04 2.99 2.98 2rmzA2 GLU 726 H -0.18 0.11 -0.06 -0.55 8.60 7.93 2rmzA2 GLU 726 HA -0.16 0.20 0.77 -0.75 4.29 4.34 2rmzA2 GLU 726 HB2 -0.06 -0.00 -0.02 -0.04 2.09 1.96 2rmzA2 GLU 726 HB3 -0.01 -0.07 0.04 -0.04 1.99 1.90 2rmzA2 GLU 726 HG2 -0.01 0.08 -0.01 -0.04 2.34 2.35 2rmzA2 GLU 726 HG3 -0.05 -0.07 -0.52 -0.04 2.34 1.66 2rmzA2 PHE 727 H 0.11 0.12 0.03 -0.55 8.34 8.05 2rmzA2 PHE 727 HA 0.00 0.25 0.60 -0.75 4.62 4.71 2rmzA2 PHE 727 HB2 0.00 -0.01 0.09 -0.04 3.15 3.19 2rmzA2 PHE 727 HB3 0.00 0.02 0.07 -0.04 3.06 3.11 2rmzA2 PHE 727 HD2 0.00 -0.01 -0.00 -0.04 7.28 7.23 2rmzA2 PHE 727 HE2 0.01 0.02 -0.02 -0.04 7.38 7.34 2rmzA2 PHE 727 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27