============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 4 0.840 64.797 -56.215 -6.991 -99.200 -91.000 TYR 11 0.840 46.993 -60.347 -11.874 -99.200 -91.000 PHE 26 1.000 77.517 -47.017 -22.561 -99.200 -91.000 HIS 47 0.900 59.737 -50.338 -3.562 -99.200 -91.000 HIS 70 0.900 60.546 -51.726 -30.783 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n7fA1 ALA 668 HA 0.02 -0.05 0.22 -0.75 4.34 3.77 1n7fA1 ALA 668 HB3 0.02 -0.01 0.02 -0.04 1.41 1.39 1n7fA1 ILE 669 H 0.04 0.15 0.10 -0.55 8.25 7.99 1n7fA1 ILE 669 HA 0.05 0.16 0.81 -0.75 4.18 4.45 1n7fA1 ILE 669 HB 0.07 -0.06 0.22 -0.04 1.89 2.08 1n7fA1 ILE 669 HG12 0.03 0.01 -0.02 -0.04 1.49 1.46 1n7fA1 ILE 669 HG13 0.02 -0.01 0.01 -0.04 1.21 1.19 1n7fA1 ILE 669 HG23 0.09 -0.00 -0.12 -0.04 0.93 0.86 1n7fA1 ILE 669 HD13 0.02 0.03 -0.06 -0.04 0.88 0.82 1n7fA1 ILE 670 H 0.07 0.28 0.22 -0.55 8.25 8.28 1n7fA1 ILE 670 HA 0.06 0.38 1.20 -0.75 4.18 5.07 1n7fA1 ILE 670 HB 0.03 -0.01 0.09 -0.04 1.89 1.97 1n7fA1 ILE 670 HG12 0.01 0.01 -0.10 -0.04 1.49 1.37 1n7fA1 ILE 670 HG13 0.03 -0.05 -0.47 -0.04 1.21 0.67 1n7fA1 ILE 670 HG23 -0.01 -0.01 -0.19 -0.04 0.93 0.69 1n7fA1 ILE 670 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.76 1n7fA1 TYR 671 H -0.11 0.60 0.40 -0.55 8.29 8.63 1n7fA1 TYR 671 HA 0.01 0.14 0.80 -0.75 4.56 4.76 1n7fA1 TYR 671 HB2 0.01 0.00 0.14 -0.04 3.06 3.18 1n7fA1 TYR 671 HB3 0.01 0.04 -0.16 -0.04 2.98 2.83 1n7fA1 TYR 671 HD2 0.02 0.03 -0.21 -0.04 7.15 6.95 1n7fA1 TYR 671 HE2 0.04 0.01 -0.08 -0.04 6.85 6.78 1n7fA1 THR 672 H 0.15 0.23 0.22 -0.55 8.28 8.33 1n7fA1 THR 672 HA -0.12 0.28 1.24 -0.75 4.39 5.04 1n7fA1 THR 672 HB 0.03 -0.00 0.06 -0.04 4.32 4.36 1n7fA1 THR 672 HG23 -0.01 -0.01 -0.25 -0.04 1.22 0.92 1n7fA1 VAL 673 H -0.04 0.62 0.37 -0.55 8.24 8.64 1n7fA1 VAL 673 HA 0.09 0.21 1.01 -0.75 4.13 4.68 1n7fA1 VAL 673 HB 0.08 0.01 -0.05 -0.04 2.12 2.12 1n7fA1 VAL 673 HG13 0.30 0.04 -0.16 -0.04 0.97 1.10 1n7fA1 VAL 673 HG23 -0.00 0.00 -0.02 -0.04 0.95 0.89 1n7fA1 GLU 674 H 0.04 0.27 0.14 -0.55 8.60 8.49 1n7fA1 GLU 674 HA 0.00 0.21 1.00 -0.75 4.29 4.74 1n7fA1 GLU 674 HB2 0.01 -0.02 -0.06 -0.04 2.09 1.97 1n7fA1 GLU 674 HB3 0.01 0.01 0.11 -0.04 1.99 2.08 1n7fA1 GLU 674 HG2 -0.02 0.02 -0.33 -0.04 2.34 1.98 1n7fA1 GLU 674 HG3 -0.01 -0.03 -0.21 -0.04 2.34 2.05 1n7fA1 LEU 675 H -0.00 0.79 0.28 -0.55 8.37 8.89 1n7fA1 LEU 675 HA 0.02 0.18 0.98 -0.75 4.35 4.78 1n7fA1 LEU 675 HB2 0.00 -0.00 0.10 -0.04 1.64 1.69 1n7fA1 LEU 675 HB3 0.02 0.06 -0.12 -0.04 1.64 1.57 1n7fA1 LEU 675 HG 0.02 -0.06 -0.31 -0.04 1.64 1.25 1n7fA1 LEU 675 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.77 1n7fA1 LEU 675 HD23 0.03 0.02 -0.08 -0.04 0.89 0.82 1n7fA1 LYS 676 H 0.00 0.23 0.17 -0.55 8.42 8.27 1n7fA1 LYS 676 HA -0.13 0.21 0.85 -0.75 4.32 4.50 1n7fA1 LYS 676 HB2 -0.17 0.01 0.07 -0.04 1.87 1.74 1n7fA1 LYS 676 HB3 -0.24 0.03 0.20 -0.04 1.79 1.74 1n7fA1 LYS 676 HG2 -1.11 -0.15 -0.09 -0.04 1.46 0.06 1n7fA1 LYS 676 HG3 -0.37 0.03 0.04 -0.04 1.46 1.12 1n7fA1 LYS 676 HD2 -0.26 0.01 0.00 -0.04 1.69 1.40 1n7fA1 LYS 676 HD3 -0.61 0.03 0.02 -0.04 1.68 1.08 1n7fA1 LYS 676 HE2 -0.21 0.03 0.00 -0.04 2.99 2.77 1n7fA1 LYS 676 HE3 -0.88 -0.01 0.00 -0.04 2.99 2.06 1n7fA1 ARG 677 H -0.08 0.62 0.27 -0.55 8.46 8.73 1n7fA1 ARG 677 HA 0.14 0.20 0.72 -0.75 4.34 4.64 1n7fA1 ARG 677 HB2 0.04 0.22 -0.02 -0.04 1.90 2.09 1n7fA1 ARG 677 HB3 0.02 -0.09 -0.13 -0.04 1.80 1.56 1n7fA1 ARG 677 HG2 -0.03 0.22 0.12 -0.04 1.67 1.94 1n7fA1 ARG 677 HG3 0.00 -0.17 -0.09 -0.04 1.67 1.37 1n7fA1 ARG 677 HD2 0.00 0.05 -0.04 -0.04 3.22 3.19 1n7fA1 ARG 677 HD3 -0.01 -0.11 -0.11 -0.04 3.22 2.95 1n7fA1 TYR 678 H -0.30 0.07 -0.19 -0.55 8.29 7.31 1n7fA1 TYR 678 HA -0.00 -0.01 0.31 -0.75 4.56 4.10 1n7fA1 TYR 678 HB2 -0.00 0.12 -0.04 -0.04 3.06 3.10 1n7fA1 TYR 678 HB3 -0.00 0.00 0.15 -0.04 2.98 3.09 1n7fA1 TYR 678 HD2 -0.00 0.01 -0.17 -0.04 7.15 6.95 1n7fA1 TYR 678 HE2 -0.00 0.03 0.02 -0.04 6.85 6.86 1n7fA1 GLY 679 H 0.01 0.02 -0.21 -0.55 8.43 7.71 1n7fA1 GLY 679 HA2 0.01 -0.02 0.26 -0.51 4.01 3.75 1n7fA1 GLY 679 HA3 0.03 0.05 0.37 -0.51 4.01 3.95 1n7fA1 GLY 680 H 0.06 0.58 -0.41 -0.55 8.43 8.12 1n7fA1 GLY 680 HA2 0.02 0.16 0.91 -0.51 4.01 4.58 1n7fA1 GLY 680 HA3 0.03 0.02 0.31 -0.51 4.01 3.87 1n7fA1 PRO 681 HA 0.01 0.16 0.55 -0.51 4.44 4.65 1n7fA1 PRO 681 HB2 0.00 -0.21 0.14 -0.04 2.28 2.16 1n7fA1 PRO 681 HB3 0.00 0.11 0.12 -0.04 2.02 2.21 1n7fA1 PRO 681 HG2 0.01 -0.05 0.01 -0.04 2.03 1.95 1n7fA1 PRO 681 HG3 0.00 0.07 0.07 -0.04 2.03 2.14 1n7fA1 PRO 681 HD2 0.01 0.13 0.21 -0.04 3.68 3.99 1n7fA1 PRO 681 HD3 0.01 0.17 0.18 -0.04 3.65 3.97 1n7fA1 LEU 682 H 0.00 0.17 0.16 -0.55 8.37 8.15 1n7fA1 LEU 682 HA 0.02 0.17 0.46 -0.75 4.35 4.24 1n7fA1 LEU 682 HB2 -0.00 -0.05 0.02 -0.04 1.64 1.56 1n7fA1 LEU 682 HB3 -0.00 -0.00 -0.02 -0.04 1.64 1.58 1n7fA1 LEU 682 HG -0.00 0.03 0.04 -0.04 1.64 1.67 1n7fA1 LEU 682 HD13 -0.01 0.00 -0.07 -0.04 0.93 0.81 1n7fA1 LEU 682 HD23 0.00 0.02 -0.09 -0.04 0.89 0.78 1n7fA1 GLY 683 H 0.00 0.07 -0.11 -0.55 8.43 7.85 1n7fA1 GLY 683 HA2 -0.00 0.10 0.28 -0.51 4.01 3.87 1n7fA1 GLY 683 HA3 -0.00 -0.01 0.63 -0.51 4.01 4.11 1n7fA1 ILE 684 H -0.00 0.17 0.11 -0.55 8.25 7.98 1n7fA1 ILE 684 HA -0.00 0.19 0.81 -0.75 4.18 4.43 1n7fA1 ILE 684 HB -0.01 0.11 0.09 -0.04 1.89 2.05 1n7fA1 ILE 684 HG12 -0.01 -0.14 -0.19 -0.04 1.49 1.11 1n7fA1 ILE 684 HG13 -0.00 0.00 -0.47 -0.04 1.21 0.69 1n7fA1 ILE 684 HG23 -0.02 -0.01 -0.36 -0.04 0.93 0.50 1n7fA1 ILE 684 HD13 -0.01 0.02 -0.20 -0.04 0.88 0.65 1n7fA1 THR 685 H 0.00 0.47 0.28 -0.55 8.28 8.49 1n7fA1 THR 685 HA -0.00 0.20 0.86 -0.75 4.39 4.70 1n7fA1 THR 685 HB 0.00 0.11 0.05 -0.04 4.32 4.44 1n7fA1 THR 685 HG23 0.00 0.00 -0.18 -0.04 1.22 1.00 1n7fA1 ILE 686 H 0.00 0.24 0.17 -0.55 8.25 8.12 1n7fA1 ILE 686 HA 0.00 0.22 1.11 -0.75 4.18 4.76 1n7fA1 ILE 686 HB -0.00 0.08 -0.03 -0.04 1.89 1.90 1n7fA1 ILE 686 HG12 -0.00 -0.06 0.01 -0.04 1.49 1.39 1n7fA1 ILE 686 HG13 -0.00 0.01 -0.17 -0.04 1.21 1.01 1n7fA1 ILE 686 HG23 -0.00 -0.02 -0.24 -0.04 0.93 0.63 1n7fA1 ILE 686 HD13 -0.00 0.01 -0.14 -0.04 0.88 0.70 1n7fA1 SER 687 H 0.00 0.67 0.38 -0.55 8.46 8.96 1n7fA1 SER 687 HA 0.00 0.16 0.94 -0.75 4.49 4.84 1n7fA1 SER 687 HB2 0.01 0.01 0.05 -0.04 3.95 3.97 1n7fA1 SER 687 HB3 0.01 0.02 0.06 -0.04 3.93 3.98 1n7fA1 GLY 688 H 0.00 0.31 0.26 -0.55 8.43 8.45 1n7fA1 GLY 688 HA2 0.00 0.18 0.46 -0.51 4.01 4.15 1n7fA1 GLY 688 HA3 0.00 0.09 0.44 -0.51 4.01 4.03 1n7fA1 THR 689 H 0.00 0.31 0.17 -0.55 8.28 8.22 1n7fA1 THR 689 HA 0.00 0.25 0.96 -0.75 4.39 4.85 1n7fA1 THR 689 HB 0.00 -0.06 0.21 -0.04 4.32 4.43 1n7fA1 THR 689 HG23 0.01 0.04 -0.10 -0.04 1.22 1.13 1n7fA1 GLU 690 H -0.00 0.21 0.16 -0.55 8.60 8.42 1n7fA1 GLU 690 HA -0.02 0.01 0.76 -0.75 4.29 4.29 1n7fA1 GLU 690 HB2 -0.01 0.03 0.10 -0.04 2.09 2.18 1n7fA1 GLU 690 HB3 -0.01 0.06 0.18 -0.04 1.99 2.18 1n7fA1 GLU 690 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.26 1n7fA1 GLU 690 HG3 -0.01 0.07 0.03 -0.04 2.34 2.39 1n7fA1 GLU 691 H -0.00 -0.02 -0.27 -0.55 8.60 7.76 1n7fA1 GLU 691 HA 0.00 0.15 0.54 -0.75 4.29 4.23 1n7fA1 GLU 691 HB2 0.02 -0.01 0.08 -0.04 2.09 2.14 1n7fA1 GLU 691 HB3 0.02 -0.03 0.12 -0.04 1.99 2.06 1n7fA1 GLU 691 HG2 0.04 0.03 -0.02 -0.04 2.34 2.35 1n7fA1 GLU 691 HG3 0.06 -0.09 -0.17 -0.04 2.34 2.10 1n7fA1 PRO 692 HA -0.16 0.05 -0.11 -0.51 4.44 3.72 1n7fA1 PRO 692 HB2 -0.19 -0.11 0.09 -0.04 2.28 2.03 1n7fA1 PRO 692 HB3 -0.36 0.32 0.02 -0.04 2.02 1.95 1n7fA1 PRO 692 HG2 -0.05 0.01 0.10 -0.04 2.03 2.05 1n7fA1 PRO 692 HG3 -0.09 0.07 0.10 -0.04 2.03 2.08 1n7fA1 PRO 692 HD2 0.01 0.02 0.18 -0.04 3.68 3.85 1n7fA1 PRO 692 HD3 -0.02 0.31 0.39 -0.04 3.65 4.29 1n7fA1 PHE 693 H 0.12 0.04 -0.16 -0.55 8.34 7.79 1n7fA1 PHE 693 HA -0.00 0.15 0.70 -0.75 4.62 4.72 1n7fA1 PHE 693 HB2 -0.00 -0.03 0.04 -0.04 3.15 3.12 1n7fA1 PHE 693 HB3 -0.00 0.01 0.14 -0.04 3.06 3.18 1n7fA1 PHE 693 HD2 -0.00 -0.01 0.03 -0.04 7.28 7.25 1n7fA1 PHE 693 HE2 -0.00 0.01 -0.04 -0.04 7.38 7.31 1n7fA1 PHE 693 HZ -0.00 0.02 -0.03 -0.04 7.32 7.27 1n7fA1 ASP 694 H 0.05 0.43 -0.33 -0.55 8.40 8.00 1n7fA1 ASP 694 HA 0.06 0.04 0.52 -0.75 4.63 4.49 1n7fA1 ASP 694 HB2 0.02 0.11 0.10 -0.04 2.71 2.90 1n7fA1 ASP 694 HB3 0.02 0.04 0.02 -0.04 2.70 2.74 1n7fA1 PRO 695 HA 0.02 0.13 0.54 -0.51 4.44 4.62 1n7fA1 PRO 695 HB2 0.02 0.03 -0.07 -0.04 2.28 2.22 1n7fA1 PRO 695 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 1n7fA1 PRO 695 HG2 0.02 -0.02 0.06 -0.04 2.03 2.05 1n7fA1 PRO 695 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 1n7fA1 PRO 695 HD2 0.03 -0.01 0.24 -0.04 3.68 3.91 1n7fA1 PRO 695 HD3 0.04 0.19 0.23 -0.04 3.65 4.07 1n7fA1 ILE 696 H 0.01 0.22 0.22 -0.55 8.25 8.15 1n7fA1 ILE 696 HA 0.00 0.23 0.93 -0.75 4.18 4.59 1n7fA1 ILE 696 HB -0.01 0.07 0.24 -0.04 1.89 2.16 1n7fA1 ILE 696 HG12 -0.01 -0.09 -0.05 -0.04 1.49 1.31 1n7fA1 ILE 696 HG13 -0.01 0.13 -0.06 -0.04 1.21 1.23 1n7fA1 ILE 696 HG23 -0.00 -0.03 -0.11 -0.04 0.93 0.74 1n7fA1 ILE 696 HD13 -0.02 0.01 -0.11 -0.04 0.88 0.72 1n7fA1 ILE 697 H 0.01 0.54 0.32 -0.55 8.25 8.57 1n7fA1 ILE 697 HA 0.01 0.30 1.13 -0.75 4.18 4.86 1n7fA1 ILE 697 HB 0.01 -0.07 -0.03 -0.04 1.89 1.76 1n7fA1 ILE 697 HG12 0.01 0.07 -0.27 -0.04 1.49 1.26 1n7fA1 ILE 697 HG13 0.01 -0.05 -0.53 -0.04 1.21 0.60 1n7fA1 ILE 697 HG23 0.02 0.08 -0.21 -0.04 0.93 0.77 1n7fA1 ILE 697 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.77 1n7fA1 ILE 698 H 0.01 0.71 0.22 -0.55 8.25 8.64 1n7fA1 ILE 698 HA 0.01 0.10 0.74 -0.75 4.18 4.28 1n7fA1 ILE 698 HB 0.03 0.06 0.17 -0.04 1.89 2.10 1n7fA1 ILE 698 HG12 -0.00 -0.03 -0.10 -0.04 1.49 1.32 1n7fA1 ILE 698 HG13 0.00 0.10 -0.07 -0.04 1.21 1.20 1n7fA1 ILE 698 HG23 0.01 -0.03 -0.27 -0.04 0.93 0.59 1n7fA1 ILE 698 HD13 0.00 -0.01 -0.14 -0.04 0.88 0.70 1n7fA1 SER 699 H 0.01 0.49 0.31 -0.55 8.46 8.73 1n7fA1 SER 699 HA 0.02 0.15 0.80 -0.75 4.49 4.70 1n7fA1 SER 699 HB2 0.01 -0.00 -0.02 -0.04 3.95 3.90 1n7fA1 SER 699 HB3 0.01 -0.00 -0.07 -0.04 3.93 3.82 1n7fA1 SER 700 H 0.01 0.30 0.19 -0.55 8.46 8.41 1n7fA1 SER 700 HA 0.01 0.14 0.49 -0.75 4.49 4.38 1n7fA1 SER 700 HB2 0.01 0.03 0.07 -0.04 3.95 4.02 1n7fA1 SER 700 HB3 0.01 0.11 -0.27 -0.04 3.93 3.74 1n7fA1 LEU 701 H 0.01 0.27 0.13 -0.55 8.37 8.24 1n7fA1 LEU 701 HA -0.01 0.23 1.02 -0.75 4.35 4.84 1n7fA1 LEU 701 HB2 -0.00 -0.01 0.05 -0.04 1.64 1.63 1n7fA1 LEU 701 HB3 -0.02 0.04 0.00 -0.04 1.64 1.62 1n7fA1 LEU 701 HG 0.00 -0.11 -0.18 -0.04 1.64 1.32 1n7fA1 LEU 701 HD13 -0.07 0.03 -0.07 -0.04 0.93 0.78 1n7fA1 LEU 701 HD23 -0.03 0.04 -0.26 -0.04 0.89 0.59 1n7fA1 THR 702 H -0.01 0.59 0.08 -0.55 8.28 8.40 1n7fA1 THR 702 HA -0.00 0.05 0.45 -0.75 4.39 4.14 1n7fA1 THR 702 HB -0.00 -0.10 0.10 -0.04 4.32 4.28 1n7fA1 THR 702 HG23 -0.00 0.07 -0.11 -0.04 1.22 1.14 1n7fA1 LYS 703 H -0.00 0.13 0.18 -0.55 8.42 8.18 1n7fA1 LYS 703 HA -0.00 0.03 0.43 -0.75 4.32 4.03 1n7fA1 LYS 703 HB2 0.00 0.00 0.19 -0.04 1.87 2.02 1n7fA1 LYS 703 HB3 -0.00 0.02 0.09 -0.04 1.79 1.86 1n7fA1 LYS 703 HG2 0.00 0.01 0.07 -0.04 1.46 1.50 1n7fA1 LYS 703 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 1n7fA1 LYS 703 HD2 -0.00 0.01 -0.12 -0.04 1.69 1.54 1n7fA1 LYS 703 HD3 -0.00 -0.06 0.01 -0.04 1.68 1.59 1n7fA1 LYS 703 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1n7fA1 LYS 703 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 1n7fA1 GLY 704 H -0.00 0.13 0.20 -0.55 8.43 8.21 1n7fA1 GLY 704 HA2 -0.01 0.02 0.34 -0.51 4.01 3.86 1n7fA1 GLY 704 HA3 -0.01 0.09 0.44 -0.51 4.01 4.02 1n7fA1 GLY 705 H -0.01 0.46 -0.34 -0.55 8.43 8.00 1n7fA1 GLY 705 HA2 -0.01 0.16 0.46 -0.51 4.01 4.11 1n7fA1 GLY 705 HA3 -0.01 -0.04 0.30 -0.51 4.01 3.75 1n7fA1 LEU 706 H 0.00 0.20 0.04 -0.55 8.37 8.08 1n7fA1 LEU 706 HA 0.00 0.08 0.37 -0.75 4.35 4.05 1n7fA1 LEU 706 HB2 0.04 0.09 0.11 -0.04 1.64 1.84 1n7fA1 LEU 706 HB3 0.02 0.11 0.17 -0.04 1.64 1.90 1n7fA1 LEU 706 HG 0.04 -0.08 -0.26 -0.04 1.64 1.31 1n7fA1 LEU 706 HD13 0.10 -0.00 0.04 -0.04 0.93 1.02 1n7fA1 LEU 706 HD23 0.08 -0.02 -0.13 -0.04 0.89 0.78 1n7fA1 ALA 707 H -0.01 0.54 0.11 -0.55 8.40 8.49 1n7fA1 ALA 707 HA -0.02 -0.02 0.39 -0.75 4.34 3.94 1n7fA1 ALA 707 HB3 -0.04 0.02 -0.02 -0.04 1.41 1.33 1n7fA1 GLU 708 H -0.03 0.11 -0.28 -0.55 8.60 7.85 1n7fA1 GLU 708 HA -0.05 0.07 0.42 -0.75 4.29 3.97 1n7fA1 GLU 708 HB2 -0.02 0.01 0.05 -0.04 2.09 2.09 1n7fA1 GLU 708 HB3 -0.01 0.06 0.07 -0.04 1.99 2.06 1n7fA1 GLU 708 HG2 -0.00 0.06 -0.13 -0.04 2.34 2.24 1n7fA1 GLU 708 HG3 -0.00 0.01 0.03 -0.04 2.34 2.33 1n7fA1 ARG 709 H -0.01 0.58 -0.11 -0.55 8.46 8.36 1n7fA1 ARG 709 HA -0.01 0.02 0.37 -0.75 4.34 3.96 1n7fA1 ARG 709 HB2 -0.02 0.06 0.07 -0.04 1.90 1.97 1n7fA1 ARG 709 HB3 -0.02 -0.04 -0.01 -0.04 1.80 1.69 1n7fA1 ARG 709 HG2 -0.02 -0.07 -0.01 -0.04 1.67 1.53 1n7fA1 ARG 709 HG3 -0.02 0.03 -0.14 -0.04 1.67 1.51 1n7fA1 ARG 709 HD2 -0.04 -0.05 -0.03 -0.04 3.22 3.06 1n7fA1 ARG 709 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.13 1n7fA1 THR 710 H -0.01 0.44 -0.21 -0.55 8.28 7.95 1n7fA1 THR 710 HA 0.01 0.10 0.60 -0.75 4.39 4.35 1n7fA1 THR 710 HB 0.03 -0.03 0.05 -0.04 4.32 4.32 1n7fA1 THR 710 HG23 0.04 0.04 0.04 -0.04 1.22 1.29 1n7fA1 GLY 711 H -0.04 0.41 -0.10 -0.55 8.43 8.16 1n7fA1 GLY 711 HA2 -0.06 0.03 0.31 -0.51 4.01 3.78 1n7fA1 GLY 711 HA3 0.06 0.08 0.48 -0.51 4.01 4.11 1n7fA1 ALA 712 H -0.03 0.06 -0.14 -0.55 8.40 7.75 1n7fA1 ALA 712 HA 0.08 0.17 0.45 -0.75 4.34 4.29 1n7fA1 ALA 712 HB3 0.06 -0.02 -0.03 -0.04 1.41 1.38 1n7fA1 ILE 713 H -0.17 0.21 -0.03 -0.55 8.25 7.70 1n7fA1 ILE 713 HA 0.18 0.19 0.70 -0.75 4.18 4.50 1n7fA1 ILE 713 HB 0.01 -0.00 -0.05 -0.04 1.89 1.81 1n7fA1 ILE 713 HG12 -0.05 -0.07 -0.04 -0.04 1.49 1.29 1n7fA1 ILE 713 HG13 -0.07 0.00 -0.27 -0.04 1.21 0.83 1n7fA1 ILE 713 HG23 0.04 -0.01 -0.29 -0.04 0.93 0.63 1n7fA1 ILE 713 HD13 -0.02 -0.00 -0.16 -0.04 0.88 0.66 1n7fA1 HIS 714 H 0.17 0.20 0.09 -0.55 8.41 8.31 1n7fA1 HIS 714 HA 0.03 0.15 0.71 -0.75 4.63 4.77 1n7fA1 HIS 714 HB2 0.04 0.02 -0.10 -0.04 3.26 3.18 1n7fA1 HIS 714 HB3 0.03 -0.02 0.05 -0.04 3.20 3.22 1n7fA1 HIS 714 HD2 0.02 -0.05 -0.04 -0.04 6.97 6.85 1n7fA1 HIS 714 HE1 0.02 0.34 -0.24 -0.04 7.75 7.82 1n7fA1 ILE 715 H 0.11 0.12 0.05 -0.55 8.25 7.99 1n7fA1 ILE 715 HA 0.04 0.14 0.28 -0.75 4.18 3.89 1n7fA1 ILE 715 HB 0.06 -0.02 0.07 -0.04 1.89 1.96 1n7fA1 ILE 715 HG12 0.03 -0.04 -0.39 -0.04 1.49 1.04 1n7fA1 ILE 715 HG13 0.04 -0.08 -0.04 -0.04 1.21 1.10 1n7fA1 ILE 715 HG23 0.03 0.02 -0.09 -0.04 0.93 0.85 1n7fA1 ILE 715 HD13 0.03 0.01 0.02 -0.04 0.88 0.89 1n7fA1 GLY 716 H 0.03 0.68 0.32 -0.55 8.43 8.91 1n7fA1 GLY 716 HA2 0.03 -0.02 0.38 -0.51 4.01 3.89 1n7fA1 GLY 716 HA3 0.04 0.14 0.78 -0.51 4.01 4.45 1n7fA1 ASP 717 H 0.06 0.43 -0.23 -0.55 8.40 8.12 1n7fA1 ASP 717 HA 0.05 0.05 0.45 -0.75 4.63 4.43 1n7fA1 ASP 717 HB2 0.05 0.03 0.15 -0.04 2.71 2.90 1n7fA1 ASP 717 HB3 0.02 0.02 -0.07 -0.04 2.70 2.64 1n7fA1 ARG 718 H 0.01 0.67 0.37 -0.55 8.46 8.96 1n7fA1 ARG 718 HA 0.00 0.20 0.97 -0.75 4.34 4.77 1n7fA1 ARG 718 HB2 0.01 0.01 0.18 -0.04 1.90 2.06 1n7fA1 ARG 718 HB3 0.01 -0.00 0.01 -0.04 1.80 1.77 1n7fA1 ARG 718 HG2 0.01 -0.02 -0.09 -0.04 1.67 1.53 1n7fA1 ARG 718 HG3 0.02 0.08 -0.03 -0.04 1.67 1.69 1n7fA1 ARG 718 HD2 0.02 0.02 -0.04 -0.04 3.22 3.18 1n7fA1 ARG 718 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15 1n7fA1 ILE 719 H -0.01 0.75 0.34 -0.55 8.25 8.78 1n7fA1 ILE 719 HA -0.05 0.19 0.95 -0.75 4.18 4.52 1n7fA1 ILE 719 HB -0.02 0.01 0.11 -0.04 1.89 1.95 1n7fA1 ILE 719 HG12 -0.03 0.01 -0.15 -0.04 1.49 1.27 1n7fA1 ILE 719 HG13 -0.01 0.02 -0.18 -0.04 1.21 0.99 1n7fA1 ILE 719 HG23 -0.03 -0.02 -0.16 -0.04 0.93 0.68 1n7fA1 ILE 719 HD13 -0.01 -0.02 -0.16 -0.04 0.88 0.65 1n7fA1 LEU 720 H -0.05 0.72 0.35 -0.55 8.37 8.84 1n7fA1 LEU 720 HA -0.01 0.14 0.70 -0.75 4.35 4.43 1n7fA1 LEU 720 HB2 -0.03 0.00 -0.04 -0.04 1.64 1.53 1n7fA1 LEU 720 HB3 -0.01 -0.06 0.00 -0.04 1.64 1.53 1n7fA1 LEU 720 HG -0.03 0.04 -0.17 -0.04 1.64 1.44 1n7fA1 LEU 720 HD13 -0.01 0.00 -0.14 -0.04 0.93 0.74 1n7fA1 LEU 720 HD23 0.01 0.01 -0.13 -0.04 0.89 0.73 1n7fA1 ALA 721 H -0.04 0.29 0.20 -0.55 8.40 8.31 1n7fA1 ALA 721 HA -0.02 0.24 0.52 -0.75 4.34 4.33 1n7fA1 ALA 721 HB3 -0.02 -0.01 -0.31 -0.04 1.41 1.04 1n7fA1 ILE 722 H -0.01 0.70 0.13 -0.55 8.25 8.52 1n7fA1 ILE 722 HA -0.02 0.28 1.03 -0.75 4.18 4.71 1n7fA1 ILE 722 HB -0.01 0.04 0.08 -0.04 1.89 1.96 1n7fA1 ILE 722 HG12 -0.02 0.03 -0.07 -0.04 1.49 1.38 1n7fA1 ILE 722 HG13 -0.02 -0.10 -0.47 -0.04 1.21 0.58 1n7fA1 ILE 722 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.75 1n7fA1 ILE 722 HD13 -0.01 -0.00 -0.06 -0.04 0.88 0.77 1n7fA1 ASN 723 H -0.02 0.71 0.30 -0.55 8.53 8.97 1n7fA1 ASN 723 HA -0.02 -0.04 0.39 -0.75 4.76 4.34 1n7fA1 ASN 723 HB2 -0.02 0.14 -0.20 -0.04 2.88 2.76 1n7fA1 ASN 723 HB3 -0.02 0.04 0.25 -0.04 2.79 3.02 1n7fA1 ASN 723 HD21 -0.03 -0.03 0.08 -0.04 7.03 7.02 1n7fA1 ASN 723 HD22 -0.03 0.13 -0.06 -0.04 7.74 7.74 1n7fA1 SER 724 H -0.01 0.03 -0.42 -0.55 8.46 7.51 1n7fA1 SER 724 HA -0.01 -0.04 0.13 -0.75 4.49 3.82 1n7fA1 SER 724 HB2 -0.00 -0.03 0.07 -0.04 3.95 3.94 1n7fA1 SER 724 HB3 -0.01 -0.08 -0.29 -0.04 3.93 3.51 1n7fA1 SER 725 H -0.01 0.55 -0.53 -0.55 8.46 7.93 1n7fA1 SER 725 HA -0.00 0.08 0.71 -0.75 4.49 4.52 1n7fA1 SER 725 HB2 -0.00 0.06 0.15 -0.04 3.95 4.11 1n7fA1 SER 725 HB3 0.00 0.03 0.00 -0.04 3.93 3.93 1n7fA1 SER 726 H -0.01 0.15 0.16 -0.55 8.46 8.22 1n7fA1 SER 726 HA -0.01 0.07 0.53 -0.75 4.49 4.33 1n7fA1 SER 726 HB2 -0.00 0.02 0.12 -0.04 3.95 4.05 1n7fA1 SER 726 HB3 -0.01 0.03 0.13 -0.04 3.93 4.05 1n7fA1 LEU 727 H -0.01 0.75 0.36 -0.55 8.37 8.91 1n7fA1 LEU 727 HA -0.03 0.15 0.72 -0.75 4.35 4.44 1n7fA1 LEU 727 HB2 -0.02 0.10 -0.02 -0.04 1.64 1.67 1n7fA1 LEU 727 HB3 -0.03 0.02 0.11 -0.04 1.64 1.70 1n7fA1 LEU 727 HG -0.02 -0.09 -0.32 -0.04 1.64 1.17 1n7fA1 LEU 727 HD13 -0.02 0.03 -0.17 -0.04 0.93 0.73 1n7fA1 LEU 727 HD23 -0.01 0.02 -0.23 -0.04 0.89 0.63 1n7fA1 LYS 728 H -0.01 0.01 -0.07 -0.55 8.42 7.78 1n7fA1 LYS 728 HA 0.01 0.05 0.45 -0.75 4.32 4.07 1n7fA1 LYS 728 HB2 0.03 -0.01 0.12 -0.04 1.87 1.97 1n7fA1 LYS 728 HB3 0.02 -0.01 0.10 -0.04 1.79 1.85 1n7fA1 LYS 728 HG2 0.15 0.04 -0.28 -0.04 1.46 1.33 1n7fA1 LYS 728 HG3 0.15 0.00 0.01 -0.04 1.46 1.59 1n7fA1 LYS 728 HD2 0.07 -0.01 -0.00 -0.04 1.69 1.71 1n7fA1 LYS 728 HD3 0.07 -0.01 -0.03 -0.04 1.68 1.67 1n7fA1 LYS 728 HE2 0.22 0.00 -0.06 -0.04 2.99 3.11 1n7fA1 LYS 728 HE3 0.14 0.01 -0.03 -0.04 2.99 3.07 1n7fA1 GLY 729 H -0.16 0.17 0.21 -0.55 8.43 8.10 1n7fA1 GLY 729 HA2 -1.21 -0.07 -0.02 -0.51 4.01 2.21 1n7fA1 GLY 729 HA3 -0.78 -0.01 0.35 -0.51 4.01 3.06 1n7fA1 LYS 730 H -0.16 0.55 -0.20 -0.55 8.42 8.06 1n7fA1 LYS 730 HA -0.13 0.12 0.89 -0.75 4.32 4.44 1n7fA1 LYS 730 HB2 -0.06 -0.00 0.02 -0.04 1.87 1.78 1n7fA1 LYS 730 HB3 -0.06 -0.09 0.01 -0.04 1.79 1.61 1n7fA1 LYS 730 HG2 -0.08 0.09 -0.65 -0.04 1.46 0.78 1n7fA1 LYS 730 HG3 -0.05 0.16 -0.05 -0.04 1.46 1.48 1n7fA1 LYS 730 HD2 -0.06 -0.09 -0.03 -0.04 1.69 1.47 1n7fA1 LYS 730 HD3 -0.10 0.11 -0.23 -0.04 1.68 1.42 1n7fA1 LYS 730 HE2 -0.05 0.06 -0.12 -0.04 2.99 2.84 1n7fA1 LYS 730 HE3 -0.03 0.01 -0.06 -0.04 2.99 2.87 1n7fA1 PRO 731 HA -0.04 0.28 0.41 -0.51 4.44 4.58 1n7fA1 PRO 731 HB2 -0.03 -0.18 0.13 -0.04 2.28 2.17 1n7fA1 PRO 731 HB3 -0.04 0.24 0.05 -0.04 2.02 2.23 1n7fA1 PRO 731 HG2 -0.04 -0.23 0.03 -0.04 2.03 1.75 1n7fA1 PRO 731 HG3 -0.04 0.10 0.08 -0.04 2.03 2.12 1n7fA1 PRO 731 HD2 -0.06 0.09 0.22 -0.04 3.68 3.88 1n7fA1 PRO 731 HD3 -0.08 0.22 0.18 -0.04 3.65 3.93 1n7fA1 LEU 732 H -0.02 0.64 0.19 -0.55 8.37 8.64 1n7fA1 LEU 732 HA -0.01 0.10 0.34 -0.75 4.35 4.02 1n7fA1 LEU 732 HB2 -0.01 0.01 -0.08 -0.04 1.64 1.53 1n7fA1 LEU 732 HB3 -0.01 -0.03 -0.14 -0.04 1.64 1.42 1n7fA1 LEU 732 HG 0.00 -0.05 -0.27 -0.04 1.64 1.28 1n7fA1 LEU 732 HD13 -0.00 0.00 -0.18 -0.04 0.93 0.72 1n7fA1 LEU 732 HD23 0.00 0.01 -0.11 -0.04 0.89 0.75 1n7fA1 SER 733 H -0.01 0.11 -0.32 -0.55 8.46 7.69 1n7fA1 SER 733 HA 0.01 0.06 0.31 -0.75 4.49 4.12 1n7fA1 SER 733 HB2 -0.01 0.05 -0.01 -0.04 3.95 3.94 1n7fA1 SER 733 HB3 -0.01 0.00 0.04 -0.04 3.93 3.92 1n7fA1 GLU 734 H -0.01 0.39 -0.41 -0.55 8.60 8.02 1n7fA1 GLU 734 HA 0.03 0.05 0.46 -0.75 4.29 4.08 1n7fA1 GLU 734 HB2 -0.03 -0.04 0.06 -0.04 2.09 2.04 1n7fA1 GLU 734 HB3 -0.02 0.26 0.03 -0.04 1.99 2.22 1n7fA1 GLU 734 HG2 -0.02 0.08 -0.07 -0.04 2.34 2.29 1n7fA1 GLU 734 HG3 0.01 -0.01 -0.35 -0.04 2.34 1.95 1n7fA1 ALA 735 H 0.00 0.32 -0.17 -0.55 8.40 8.01 1n7fA1 ALA 735 HA 0.00 0.05 0.35 -0.75 4.34 4.00 1n7fA1 ALA 735 HB3 -0.00 0.04 0.03 -0.04 1.41 1.43 1n7fA1 ILE 736 H 0.02 0.52 -0.21 -0.55 8.25 8.03 1n7fA1 ILE 736 HA 0.01 -0.00 0.38 -0.75 4.18 3.81 1n7fA1 ILE 736 HB 0.03 0.09 0.10 -0.04 1.89 2.06 1n7fA1 ILE 736 HG12 0.01 -0.03 -0.03 -0.04 1.49 1.40 1n7fA1 ILE 736 HG13 0.01 0.08 -0.04 -0.04 1.21 1.21 1n7fA1 ILE 736 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 1n7fA1 ILE 736 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.70 1n7fA1 HIS 737 H 0.11 0.48 -0.23 -0.55 8.41 8.23 1n7fA1 HIS 737 HA -0.01 -0.00 0.36 -0.75 4.63 4.22 1n7fA1 HIS 737 HB2 -0.01 0.04 0.15 -0.04 3.26 3.40 1n7fA1 HIS 737 HB3 -0.02 0.13 0.15 -0.04 3.20 3.42 1n7fA1 HIS 737 HD2 -0.01 0.02 -0.11 -0.04 6.97 6.82 1n7fA1 HIS 737 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.67 1n7fA1 LEU 738 H 0.05 0.50 -0.25 -0.55 8.37 8.12 1n7fA1 LEU 738 HA -0.08 0.04 0.40 -0.75 4.35 3.96 1n7fA1 LEU 738 HB2 -0.00 0.10 0.13 -0.04 1.64 1.83 1n7fA1 LEU 738 HB3 -0.02 -0.06 -0.07 -0.04 1.64 1.45 1n7fA1 LEU 738 HG 0.06 0.06 0.02 -0.04 1.64 1.74 1n7fA1 LEU 738 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 1n7fA1 LEU 738 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 1n7fA1 LEU 739 H -0.02 0.56 -0.11 -0.55 8.37 8.25 1n7fA1 LEU 739 HA -0.03 -0.02 0.42 -0.75 4.35 3.96 1n7fA1 LEU 739 HB2 -0.02 0.10 0.14 -0.04 1.64 1.83 1n7fA1 LEU 739 HB3 -0.02 -0.07 0.01 -0.04 1.64 1.52 1n7fA1 LEU 739 HG -0.01 0.13 0.03 -0.04 1.64 1.75 1n7fA1 LEU 739 HD13 -0.01 -0.03 -0.12 -0.04 0.93 0.73 1n7fA1 LEU 739 HD23 -0.02 -0.03 -0.02 -0.04 0.89 0.78 1n7fA1 GLN 740 H -0.07 0.50 -0.31 -0.55 8.47 8.05 1n7fA1 GLN 740 HA -0.04 -0.00 0.41 -0.75 4.36 3.98 1n7fA1 GLN 740 HB2 -0.13 0.16 0.06 -0.04 2.15 2.21 1n7fA1 GLN 740 HB3 -0.05 -0.07 0.09 -0.04 2.02 1.94 1n7fA1 GLN 740 HG2 -0.02 -0.10 0.01 -0.04 2.40 2.26 1n7fA1 GLN 740 HG3 -0.02 0.45 0.10 -0.04 2.39 2.87 1n7fA1 GLN 740 HE21 0.02 -0.05 -0.05 -0.04 6.97 6.86 1n7fA1 GLN 740 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.59 1n7fA1 MET 741 H -0.11 0.36 -0.59 -0.55 8.47 7.59 1n7fA1 MET 741 HA -0.07 0.15 0.83 -0.75 4.52 4.67 1n7fA1 MET 741 HB2 -0.12 0.10 0.09 -0.04 2.15 2.18 1n7fA1 MET 741 HB3 -0.08 -0.10 0.16 -0.04 2.03 1.98 1n7fA1 MET 741 HG2 -0.12 -0.02 -0.04 -0.04 2.63 2.40 1n7fA1 MET 741 HG3 -0.28 0.10 -0.08 -0.04 2.56 2.26 1n7fA1 MET 741 HE3 -0.24 0.04 -0.07 -0.04 2.10 1.78 1n7fA1 ALA 742 H -0.05 0.38 -0.28 -0.55 8.40 7.90 1n7fA1 ALA 742 HA -0.03 -0.06 0.45 -0.75 4.34 3.94 1n7fA1 ALA 742 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.41 1n7fA1 GLY 743 H -0.03 0.08 0.15 -0.55 8.43 8.09 1n7fA1 GLY 743 HA2 -0.03 0.22 0.68 -0.51 4.01 4.37 1n7fA1 GLY 743 HA3 -0.03 -0.05 0.41 -0.51 4.01 3.83 1n7fA1 GLU 744 H -0.03 0.14 0.15 -0.55 8.60 8.31 1n7fA1 GLU 744 HA -0.05 0.05 0.38 -0.75 4.29 3.92 1n7fA1 GLU 744 HB2 -0.05 0.05 0.15 -0.04 2.09 2.20 1n7fA1 GLU 744 HB3 -0.06 0.01 0.12 -0.04 1.99 2.02 1n7fA1 GLU 744 HG2 -0.09 0.05 0.03 -0.04 2.34 2.29 1n7fA1 GLU 744 HG3 -0.13 -0.01 -0.10 -0.04 2.34 2.06 1n7fA1 THR 745 H -0.04 0.08 -0.24 -0.55 8.28 7.53 1n7fA1 THR 745 HA -0.05 0.37 1.13 -0.75 4.39 5.07 1n7fA1 THR 745 HB -0.04 0.02 -0.14 -0.04 4.32 4.13 1n7fA1 THR 745 HG23 -0.07 -0.02 -0.17 -0.04 1.22 0.92 1n7fA1 VAL 746 H -0.02 0.68 0.29 -0.55 8.24 8.64 1n7fA1 VAL 746 HA -0.02 0.15 1.00 -0.75 4.13 4.50 1n7fA1 VAL 746 HB -0.01 -0.04 0.07 -0.04 2.12 2.10 1n7fA1 VAL 746 HG13 -0.02 -0.00 -0.12 -0.04 0.97 0.79 1n7fA1 VAL 746 HG23 -0.02 0.02 -0.17 -0.04 0.95 0.74 1n7fA1 THR 747 H -0.02 0.14 0.23 -0.55 8.28 8.07 1n7fA1 THR 747 HA -0.01 0.38 1.14 -0.75 4.39 5.15 1n7fA1 THR 747 HB -0.01 -0.16 0.14 -0.04 4.32 4.24 1n7fA1 THR 747 HG23 -0.01 0.02 -0.22 -0.04 1.22 0.97 1n7fA1 LEU 748 H -0.03 0.74 0.37 -0.55 8.37 8.90 1n7fA1 LEU 748 HA -0.04 0.29 1.09 -0.75 4.35 4.94 1n7fA1 LEU 748 HB2 -0.05 -0.03 0.08 -0.04 1.64 1.59 1n7fA1 LEU 748 HB3 -0.06 0.05 -0.02 -0.04 1.64 1.57 1n7fA1 LEU 748 HG -0.02 -0.05 -0.38 -0.04 1.64 1.15 1n7fA1 LEU 748 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.73 1n7fA1 LEU 748 HD23 -0.02 0.03 -0.05 -0.04 0.89 0.81 1n7fA1 LYS 749 H -0.06 0.51 0.26 -0.55 8.42 8.58 1n7fA1 LYS 749 HA -0.11 0.17 0.89 -0.75 4.32 4.52 1n7fA1 LYS 749 HB2 -0.04 -0.02 -0.02 -0.04 1.87 1.74 1n7fA1 LYS 749 HB3 -0.05 -0.17 0.13 -0.04 1.79 1.67 1n7fA1 LYS 749 HG2 -0.06 0.05 -0.24 -0.04 1.46 1.16 1n7fA1 LYS 749 HG3 -0.05 0.05 -0.11 -0.04 1.46 1.31 1n7fA1 LYS 749 HD2 -0.02 -0.05 -0.17 -0.04 1.69 1.41 1n7fA1 LYS 749 HD3 -0.01 0.05 -0.13 -0.04 1.68 1.55 1n7fA1 LYS 749 HE2 -0.01 0.02 -0.11 -0.04 2.99 2.85 1n7fA1 LYS 749 HE3 -0.02 -0.06 -0.13 -0.04 2.99 2.74 1n7fA1 ILE 750 H -0.35 0.91 0.46 -0.55 8.25 8.73 1n7fA1 ILE 750 HA -0.15 0.27 1.16 -0.75 4.18 4.70 1n7fA1 ILE 750 HB -1.20 0.01 0.10 -0.04 1.89 0.76 1n7fA1 ILE 750 HG12 -0.32 -0.00 -0.30 -0.04 1.49 0.83 1n7fA1 ILE 750 HG13 -0.32 0.04 -0.09 -0.04 1.21 0.79 1n7fA1 ILE 750 HG23 -0.08 -0.00 -0.19 -0.04 0.93 0.62 1n7fA1 ILE 750 HD13 -0.09 0.00 -0.20 -0.04 0.88 0.55 1n7fA1 LYS 751 H -0.05 0.68 0.37 -0.55 8.42 8.86 1n7fA1 LYS 751 HA 0.01 0.27 1.09 -0.75 4.32 4.94 1n7fA1 LYS 751 HB2 -0.00 -0.05 -0.03 -0.04 1.87 1.74 1n7fA1 LYS 751 HB3 0.00 -0.07 0.14 -0.04 1.79 1.82 1n7fA1 LYS 751 HG2 0.02 0.19 -0.22 -0.04 1.46 1.41 1n7fA1 LYS 751 HG3 0.02 0.02 -0.04 -0.04 1.46 1.42 1n7fA1 LYS 751 HD2 0.01 -0.04 -0.06 -0.04 1.69 1.57 1n7fA1 LYS 751 HD3 0.02 -0.05 -0.05 -0.04 1.68 1.56 1n7fA1 LYS 751 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.90 1n7fA1 LYS 751 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 1n7fA1 LYS 752 H 0.08 0.63 0.30 -0.55 8.42 8.88 1n7fA1 LYS 752 HA 0.08 -0.05 0.49 -0.75 4.32 4.08 1n7fA1 LYS 752 HB2 0.06 -0.04 0.16 -0.04 1.87 2.01 1n7fA1 LYS 752 HB3 0.06 0.04 0.05 -0.04 1.79 1.90 1n7fA1 LYS 752 HG2 0.21 0.13 0.07 -0.04 1.46 1.82 1n7fA1 LYS 752 HG3 0.09 -0.02 0.02 -0.04 1.46 1.52 1n7fA1 LYS 752 HD2 0.21 -0.07 -0.08 -0.04 1.69 1.72 1n7fA1 LYS 752 HD3 0.32 0.02 -0.06 -0.04 1.68 1.92 1n7fA1 LYS 752 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 1n7fA1 LYS 752 HE3 0.06 0.01 0.01 -0.04 2.99 3.03 1n7fA1 GLN 753 H 0.04 0.05 0.03 -0.55 8.47 8.05 1n7fA1 GLN 753 HA 0.02 0.17 0.38 -0.75 4.36 4.18 1n7fA1 GLN 753 HB2 0.02 -0.01 0.08 -0.04 2.15 2.20 1n7fA1 GLN 753 HB3 0.03 0.25 0.06 -0.04 2.02 2.32 1n7fA1 GLN 753 HG2 0.03 -0.03 0.02 -0.04 2.40 2.37 1n7fA1 GLN 753 HG3 0.02 -0.02 0.03 -0.04 2.39 2.38 1n7fA1 GLN 753 HE21 0.02 -0.02 0.02 -0.04 6.97 6.95 1n7fA1 GLN 753 HE22 0.03 0.05 0.05 -0.04 7.69 7.78