============================================================================= 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 55.995 -59.643 -5.646 -99.200 -91.000 TYR 11 0.840 76.478 -62.759 -6.027 -99.200 -91.000 PHE 26 1.000 44.751 -78.955 1.700 -99.200 -91.000 HIS 47 0.900 57.337 -55.643 0.271 -99.200 -91.000 HIS 70 0.900 64.567 -81.043 -0.799 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n7fB1 ALA 668 HA 0.01 -0.05 0.23 -0.75 4.34 3.77 1n7fB1 ALA 668 HB3 0.01 -0.02 0.01 -0.04 1.41 1.37 1n7fB1 ILE 669 H 0.02 0.17 0.13 -0.55 8.25 8.02 1n7fB1 ILE 669 HA 0.03 0.20 1.04 -0.75 4.18 4.70 1n7fB1 ILE 669 HB 0.02 -0.05 0.17 -0.04 1.89 1.99 1n7fB1 ILE 669 HG12 0.00 0.07 -0.07 -0.04 1.49 1.46 1n7fB1 ILE 669 HG13 0.00 0.01 -0.21 -0.04 1.21 0.97 1n7fB1 ILE 669 HG23 0.02 -0.00 -0.13 -0.04 0.93 0.77 1n7fB1 ILE 669 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.79 1n7fB1 ILE 670 H 0.06 0.25 0.20 -0.55 8.25 8.21 1n7fB1 ILE 670 HA 0.11 0.37 1.19 -0.75 4.18 5.10 1n7fB1 ILE 670 HB 0.04 -0.02 0.05 -0.04 1.89 1.92 1n7fB1 ILE 670 HG12 0.02 0.01 -0.14 -0.04 1.49 1.34 1n7fB1 ILE 670 HG13 0.03 -0.08 -0.46 -0.04 1.21 0.66 1n7fB1 ILE 670 HG23 0.00 -0.00 -0.18 -0.04 0.93 0.71 1n7fB1 ILE 670 HD13 0.01 -0.00 -0.10 -0.04 0.88 0.74 1n7fB1 TYR 671 H 0.06 0.67 0.43 -0.55 8.29 8.90 1n7fB1 TYR 671 HA 0.00 0.11 0.66 -0.75 4.56 4.58 1n7fB1 TYR 671 HB2 0.01 -0.01 0.15 -0.04 3.06 3.17 1n7fB1 TYR 671 HB3 0.01 0.05 -0.15 -0.04 2.98 2.84 1n7fB1 TYR 671 HD2 0.02 0.02 -0.12 -0.04 7.15 7.03 1n7fB1 TYR 671 HE2 0.04 0.01 -0.09 -0.04 6.85 6.77 1n7fB1 THR 672 H 0.09 0.22 0.21 -0.55 8.28 8.25 1n7fB1 THR 672 HA -0.19 0.33 1.27 -0.75 4.39 5.04 1n7fB1 THR 672 HB -0.00 -0.01 0.04 -0.04 4.32 4.31 1n7fB1 THR 672 HG23 -0.04 -0.00 -0.32 -0.04 1.22 0.81 1n7fB1 VAL 673 H -0.13 0.64 0.35 -0.55 8.24 8.56 1n7fB1 VAL 673 HA 0.02 0.19 1.00 -0.75 4.13 4.59 1n7fB1 VAL 673 HB -0.06 -0.05 0.09 -0.04 2.12 2.06 1n7fB1 VAL 673 HG13 0.03 -0.01 -0.20 -0.04 0.97 0.76 1n7fB1 VAL 673 HG23 0.04 0.04 -0.17 -0.04 0.95 0.82 1n7fB1 GLU 674 H 0.01 0.23 0.14 -0.55 8.60 8.43 1n7fB1 GLU 674 HA -0.02 0.25 1.01 -0.75 4.29 4.78 1n7fB1 GLU 674 HB2 -0.01 -0.03 -0.06 -0.04 2.09 1.95 1n7fB1 GLU 674 HB3 -0.00 0.00 0.12 -0.04 1.99 2.07 1n7fB1 GLU 674 HG2 -0.02 0.01 -0.41 -0.04 2.34 1.88 1n7fB1 GLU 674 HG3 -0.02 -0.00 -0.22 -0.04 2.34 2.06 1n7fB1 LEU 675 H -0.01 0.82 0.33 -0.55 8.37 8.97 1n7fB1 LEU 675 HA 0.02 0.19 0.95 -0.75 4.35 4.74 1n7fB1 LEU 675 HB2 -0.00 -0.01 0.07 -0.04 1.64 1.66 1n7fB1 LEU 675 HB3 0.02 0.01 -0.08 -0.04 1.64 1.55 1n7fB1 LEU 675 HG -0.00 -0.00 -0.28 -0.04 1.64 1.31 1n7fB1 LEU 675 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.77 1n7fB1 LEU 675 HD23 0.01 0.04 -0.15 -0.04 0.89 0.75 1n7fB1 LYS 676 H 0.05 0.22 0.09 -0.55 8.42 8.22 1n7fB1 LYS 676 HA -0.07 0.26 0.95 -0.75 4.32 4.71 1n7fB1 LYS 676 HB2 0.12 0.00 0.18 -0.04 1.87 2.14 1n7fB1 LYS 676 HB3 -0.23 0.02 0.07 -0.04 1.79 1.61 1n7fB1 LYS 676 HG2 0.07 -0.00 0.13 -0.04 1.46 1.62 1n7fB1 LYS 676 HG3 0.05 0.02 0.03 -0.04 1.46 1.52 1n7fB1 LYS 676 HD2 -0.04 0.02 -0.13 -0.04 1.69 1.49 1n7fB1 LYS 676 HD3 -0.02 -0.16 -0.59 -0.04 1.68 0.87 1n7fB1 LYS 676 HE2 0.02 0.05 0.04 -0.04 2.99 3.06 1n7fB1 LYS 676 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1n7fB1 ARG 677 H 0.01 0.43 0.11 -0.55 8.46 8.46 1n7fB1 ARG 677 HA 0.13 0.06 0.45 -0.75 4.34 4.22 1n7fB1 ARG 677 HB2 0.05 0.26 -0.17 -0.04 1.90 1.99 1n7fB1 ARG 677 HB3 0.03 -0.17 -0.13 -0.04 1.80 1.50 1n7fB1 ARG 677 HG2 0.00 0.06 -0.03 -0.04 1.67 1.65 1n7fB1 ARG 677 HG3 0.03 0.15 -0.30 -0.04 1.67 1.51 1n7fB1 ARG 677 HD2 0.01 0.01 -0.10 -0.04 3.22 3.10 1n7fB1 ARG 677 HD3 0.00 -0.19 -0.09 -0.04 3.22 2.90 1n7fB1 TYR 678 H -0.03 0.20 -0.12 -0.55 8.29 7.78 1n7fB1 TYR 678 HA -0.01 -0.02 0.33 -0.75 4.56 4.11 1n7fB1 TYR 678 HB2 -0.01 0.14 0.10 -0.04 3.06 3.25 1n7fB1 TYR 678 HB3 -0.00 -0.04 0.20 -0.04 2.98 3.10 1n7fB1 TYR 678 HD2 -0.00 0.10 -0.24 -0.04 7.15 6.96 1n7fB1 TYR 678 HE2 -0.00 0.01 0.02 -0.04 6.85 6.83 1n7fB1 GLY 679 H 0.18 0.03 0.31 -0.55 8.43 8.41 1n7fB1 GLY 679 HA2 0.05 0.19 0.84 -0.51 4.01 4.58 1n7fB1 GLY 679 HA3 0.06 -0.06 0.33 -0.51 4.01 3.82 1n7fB1 GLY 680 H 0.08 0.17 0.23 -0.55 8.43 8.36 1n7fB1 GLY 680 HA2 0.02 0.07 0.59 -0.51 4.01 4.17 1n7fB1 GLY 680 HA3 0.02 -0.01 0.40 -0.51 4.01 3.90 1n7fB1 PRO 681 HA 0.01 0.18 0.57 -0.51 4.44 4.69 1n7fB1 PRO 681 HB2 0.00 -0.23 0.12 -0.04 2.28 2.13 1n7fB1 PRO 681 HB3 0.00 0.11 0.12 -0.04 2.02 2.22 1n7fB1 PRO 681 HG2 0.00 -0.04 0.02 -0.04 2.03 1.96 1n7fB1 PRO 681 HG3 0.00 0.06 0.07 -0.04 2.03 2.13 1n7fB1 PRO 681 HD2 0.00 0.09 0.24 -0.04 3.68 3.97 1n7fB1 PRO 681 HD3 0.01 0.17 0.19 -0.04 3.65 3.98 1n7fB1 LEU 682 H 0.00 0.16 0.18 -0.55 8.37 8.17 1n7fB1 LEU 682 HA 0.01 0.18 0.54 -0.75 4.35 4.33 1n7fB1 LEU 682 HB2 -0.00 -0.06 0.06 -0.04 1.64 1.60 1n7fB1 LEU 682 HB3 -0.00 -0.00 -0.01 -0.04 1.64 1.59 1n7fB1 LEU 682 HG 0.00 0.06 0.01 -0.04 1.64 1.67 1n7fB1 LEU 682 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.85 1n7fB1 LEU 682 HD23 0.00 0.02 -0.08 -0.04 0.89 0.79 1n7fB1 GLY 683 H 0.00 0.09 -0.02 -0.55 8.43 7.95 1n7fB1 GLY 683 HA2 -0.00 0.09 0.28 -0.51 4.01 3.87 1n7fB1 GLY 683 HA3 -0.00 0.00 0.57 -0.51 4.01 4.07 1n7fB1 ILE 684 H -0.00 0.11 0.05 -0.55 8.25 7.86 1n7fB1 ILE 684 HA -0.01 0.27 0.99 -0.75 4.18 4.68 1n7fB1 ILE 684 HB -0.01 -0.04 -0.07 -0.04 1.89 1.73 1n7fB1 ILE 684 HG12 -0.01 0.09 -0.21 -0.04 1.49 1.31 1n7fB1 ILE 684 HG13 -0.01 -0.10 -0.66 -0.04 1.21 0.40 1n7fB1 ILE 684 HG23 -0.01 0.01 -0.24 -0.04 0.93 0.66 1n7fB1 ILE 684 HD13 -0.01 0.01 -0.15 -0.04 0.88 0.69 1n7fB1 THR 685 H -0.00 0.60 0.25 -0.55 8.28 8.59 1n7fB1 THR 685 HA 0.00 0.18 0.92 -0.75 4.39 4.74 1n7fB1 THR 685 HB 0.00 -0.09 0.09 -0.04 4.32 4.28 1n7fB1 THR 685 HG23 0.00 0.02 -0.12 -0.04 1.22 1.08 1n7fB1 ILE 686 H 0.00 0.19 0.14 -0.55 8.25 8.04 1n7fB1 ILE 686 HA 0.00 0.22 1.17 -0.75 4.18 4.82 1n7fB1 ILE 686 HB 0.00 0.09 0.04 -0.04 1.89 1.98 1n7fB1 ILE 686 HG12 0.00 -0.06 0.03 -0.04 1.49 1.42 1n7fB1 ILE 686 HG13 0.00 0.00 -0.22 -0.04 1.21 0.96 1n7fB1 ILE 686 HG23 -0.00 -0.01 -0.21 -0.04 0.93 0.66 1n7fB1 ILE 686 HD13 -0.00 0.01 -0.14 -0.04 0.88 0.70 1n7fB1 SER 687 H 0.01 0.63 0.38 -0.55 8.46 8.94 1n7fB1 SER 687 HA 0.01 0.16 0.88 -0.75 4.49 4.78 1n7fB1 SER 687 HB2 0.01 -0.00 0.01 -0.04 3.95 3.93 1n7fB1 SER 687 HB3 0.01 0.01 0.04 -0.04 3.93 3.95 1n7fB1 GLY 688 H 0.01 0.30 0.25 -0.55 8.43 8.44 1n7fB1 GLY 688 HA2 0.01 0.15 0.44 -0.51 4.01 4.11 1n7fB1 GLY 688 HA3 0.01 0.11 0.47 -0.51 4.01 4.09 1n7fB1 THR 689 H 0.02 0.27 0.15 -0.55 8.28 8.17 1n7fB1 THR 689 HA 0.01 0.24 0.93 -0.75 4.39 4.81 1n7fB1 THR 689 HB 0.02 -0.06 0.22 -0.04 4.32 4.46 1n7fB1 THR 689 HG23 0.02 0.04 -0.02 -0.04 1.22 1.21 1n7fB1 GLU 690 H 0.02 0.20 0.17 -0.55 8.60 8.43 1n7fB1 GLU 690 HA 0.02 0.03 0.78 -0.75 4.29 4.37 1n7fB1 GLU 690 HB2 0.01 0.03 0.11 -0.04 2.09 2.20 1n7fB1 GLU 690 HB3 0.02 0.06 0.18 -0.04 1.99 2.20 1n7fB1 GLU 690 HG2 0.01 -0.02 -0.04 -0.04 2.34 2.25 1n7fB1 GLU 690 HG3 0.01 0.07 0.03 -0.04 2.34 2.41 1n7fB1 GLU 691 H 0.03 -0.03 -0.23 -0.55 8.60 7.83 1n7fB1 GLU 691 HA 0.05 0.18 0.59 -0.75 4.29 4.35 1n7fB1 GLU 691 HB2 0.04 -0.06 0.14 -0.04 2.09 2.16 1n7fB1 GLU 691 HB3 0.07 -0.05 0.01 -0.04 1.99 1.97 1n7fB1 GLU 691 HG2 0.02 0.03 0.03 -0.04 2.34 2.37 1n7fB1 GLU 691 HG3 0.02 0.06 0.04 -0.04 2.34 2.42 1n7fB1 PRO 692 HA 0.05 0.09 -0.21 -0.51 4.44 3.86 1n7fB1 PRO 692 HB2 0.17 0.01 -0.05 -0.04 2.28 2.37 1n7fB1 PRO 692 HB3 0.09 0.16 0.04 -0.04 2.02 2.27 1n7fB1 PRO 692 HG2 0.30 -0.10 0.07 -0.04 2.03 2.26 1n7fB1 PRO 692 HG3 0.14 0.06 0.09 -0.04 2.03 2.28 1n7fB1 PRO 692 HD2 0.08 -0.01 0.26 -0.04 3.68 3.97 1n7fB1 PRO 692 HD3 0.07 0.24 0.25 -0.04 3.65 4.17 1n7fB1 PHE 693 H 0.41 0.01 -0.27 -0.55 8.34 7.94 1n7fB1 PHE 693 HA 0.00 0.08 0.50 -0.75 4.62 4.44 1n7fB1 PHE 693 HB2 0.00 -0.06 0.02 -0.04 3.15 3.07 1n7fB1 PHE 693 HB3 0.00 0.02 0.00 -0.04 3.06 3.04 1n7fB1 PHE 693 HD2 0.00 -0.04 -0.02 -0.04 7.28 7.18 1n7fB1 PHE 693 HE2 0.00 0.02 -0.01 -0.04 7.38 7.35 1n7fB1 PHE 693 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 1n7fB1 ASP 694 H 0.12 0.25 -0.28 -0.55 8.40 7.94 1n7fB1 ASP 694 HA 0.07 0.05 0.48 -0.75 4.63 4.47 1n7fB1 ASP 694 HB2 0.05 0.07 0.10 -0.04 2.71 2.88 1n7fB1 ASP 694 HB3 0.03 0.04 0.05 -0.04 2.70 2.78 1n7fB1 PRO 695 HA 0.00 0.13 0.57 -0.51 4.44 4.63 1n7fB1 PRO 695 HB2 0.01 0.03 -0.05 -0.04 2.28 2.23 1n7fB1 PRO 695 HB3 0.01 0.04 0.10 -0.04 2.02 2.12 1n7fB1 PRO 695 HG2 0.02 -0.02 0.06 -0.04 2.03 2.04 1n7fB1 PRO 695 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 1n7fB1 PRO 695 HD2 0.03 -0.01 0.23 -0.04 3.68 3.89 1n7fB1 PRO 695 HD3 0.04 0.18 0.23 -0.04 3.65 4.05 1n7fB1 ILE 696 H -0.00 0.23 0.23 -0.55 8.25 8.16 1n7fB1 ILE 696 HA 0.01 0.21 0.92 -0.75 4.18 4.56 1n7fB1 ILE 696 HB -0.01 0.07 0.24 -0.04 1.89 2.15 1n7fB1 ILE 696 HG12 -0.00 0.15 0.01 -0.04 1.49 1.61 1n7fB1 ILE 696 HG13 -0.00 -0.04 -0.04 -0.04 1.21 1.08 1n7fB1 ILE 696 HG23 -0.00 -0.03 -0.10 -0.04 0.93 0.76 1n7fB1 ILE 696 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.74 1n7fB1 ILE 697 H 0.01 0.52 0.33 -0.55 8.25 8.56 1n7fB1 ILE 697 HA 0.01 0.25 1.20 -0.75 4.18 4.88 1n7fB1 ILE 697 HB 0.02 0.08 -0.09 -0.04 1.89 1.86 1n7fB1 ILE 697 HG12 0.01 0.07 -0.00 -0.04 1.49 1.52 1n7fB1 ILE 697 HG13 0.01 -0.14 -0.37 -0.04 1.21 0.66 1n7fB1 ILE 697 HG23 0.01 0.02 -0.30 -0.04 0.93 0.62 1n7fB1 ILE 697 HD13 0.01 0.00 -0.10 -0.04 0.88 0.75 1n7fB1 ILE 698 H 0.02 0.68 0.20 -0.55 8.25 8.59 1n7fB1 ILE 698 HA 0.01 0.09 0.71 -0.75 4.18 4.24 1n7fB1 ILE 698 HB 0.03 0.06 0.17 -0.04 1.89 2.11 1n7fB1 ILE 698 HG12 -0.00 -0.04 -0.13 -0.04 1.49 1.28 1n7fB1 ILE 698 HG13 0.00 0.03 -0.12 -0.04 1.21 1.08 1n7fB1 ILE 698 HG23 0.01 -0.04 -0.27 -0.04 0.93 0.60 1n7fB1 ILE 698 HD13 0.01 -0.00 -0.13 -0.04 0.88 0.72 1n7fB1 SER 699 H 0.01 0.56 0.36 -0.55 8.46 8.85 1n7fB1 SER 699 HA 0.02 0.14 0.85 -0.75 4.49 4.75 1n7fB1 SER 699 HB2 0.01 -0.01 -0.03 -0.04 3.95 3.88 1n7fB1 SER 699 HB3 0.01 -0.02 -0.09 -0.04 3.93 3.79 1n7fB1 SER 700 H 0.01 0.37 0.23 -0.55 8.46 8.52 1n7fB1 SER 700 HA 0.01 0.14 0.49 -0.75 4.49 4.37 1n7fB1 SER 700 HB2 0.00 0.02 0.07 -0.04 3.95 4.01 1n7fB1 SER 700 HB3 0.01 0.12 -0.22 -0.04 3.93 3.80 1n7fB1 LEU 701 H 0.00 0.27 0.13 -0.55 8.37 8.23 1n7fB1 LEU 701 HA -0.01 0.22 0.96 -0.75 4.35 4.77 1n7fB1 LEU 701 HB2 -0.01 -0.01 0.00 -0.04 1.64 1.58 1n7fB1 LEU 701 HB3 -0.02 0.04 -0.01 -0.04 1.64 1.60 1n7fB1 LEU 701 HG -0.01 -0.11 -0.37 -0.04 1.64 1.11 1n7fB1 LEU 701 HD13 -0.05 0.03 -0.15 -0.04 0.93 0.72 1n7fB1 LEU 701 HD23 -0.02 0.03 -0.15 -0.04 0.89 0.71 1n7fB1 THR 702 H -0.01 0.47 0.10 -0.55 8.28 8.29 1n7fB1 THR 702 HA -0.00 0.07 0.46 -0.75 4.39 4.16 1n7fB1 THR 702 HB -0.00 -0.12 0.15 -0.04 4.32 4.31 1n7fB1 THR 702 HG23 -0.00 0.06 -0.15 -0.04 1.22 1.09 1n7fB1 LYS 703 H -0.00 0.14 0.20 -0.55 8.42 8.20 1n7fB1 LYS 703 HA -0.00 0.04 0.44 -0.75 4.32 4.04 1n7fB1 LYS 703 HB2 -0.00 0.04 0.16 -0.04 1.87 2.02 1n7fB1 LYS 703 HB3 -0.00 -0.01 0.16 -0.04 1.79 1.90 1n7fB1 LYS 703 HG2 -0.00 0.03 -0.20 -0.04 1.46 1.25 1n7fB1 LYS 703 HG3 -0.00 0.00 0.04 -0.04 1.46 1.46 1n7fB1 LYS 703 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.64 1n7fB1 LYS 703 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.64 1n7fB1 LYS 703 HE2 0.00 0.01 0.02 -0.04 2.99 2.99 1n7fB1 LYS 703 HE3 0.00 -0.02 0.05 -0.04 2.99 2.98 1n7fB1 GLY 704 H -0.01 0.15 0.19 -0.55 8.43 8.22 1n7fB1 GLY 704 HA2 -0.01 0.03 0.34 -0.51 4.01 3.86 1n7fB1 GLY 704 HA3 -0.01 0.10 0.48 -0.51 4.01 4.06 1n7fB1 GLY 705 H -0.01 0.49 -0.38 -0.55 8.43 7.99 1n7fB1 GLY 705 HA2 -0.01 0.14 0.44 -0.51 4.01 4.07 1n7fB1 GLY 705 HA3 -0.01 -0.04 0.27 -0.51 4.01 3.72 1n7fB1 LEU 706 H -0.00 0.19 0.03 -0.55 8.37 8.04 1n7fB1 LEU 706 HA -0.00 0.08 0.36 -0.75 4.35 4.04 1n7fB1 LEU 706 HB2 0.01 0.07 0.12 -0.04 1.64 1.80 1n7fB1 LEU 706 HB3 0.01 0.07 0.17 -0.04 1.64 1.85 1n7fB1 LEU 706 HG 0.02 -0.04 -0.29 -0.04 1.64 1.28 1n7fB1 LEU 706 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 1n7fB1 LEU 706 HD23 0.05 -0.01 -0.14 -0.04 0.89 0.75 1n7fB1 ALA 707 H -0.01 0.61 0.08 -0.55 8.40 8.54 1n7fB1 ALA 707 HA -0.01 0.01 0.32 -0.75 4.34 3.91 1n7fB1 ALA 707 HB3 -0.02 0.01 -0.05 -0.04 1.41 1.31 1n7fB1 GLU 708 H -0.02 0.11 -0.32 -0.55 8.60 7.82 1n7fB1 GLU 708 HA -0.05 0.07 0.40 -0.75 4.29 3.96 1n7fB1 GLU 708 HB2 -0.02 -0.02 0.01 -0.04 2.09 2.02 1n7fB1 GLU 708 HB3 -0.01 0.06 0.09 -0.04 1.99 2.09 1n7fB1 GLU 708 HG2 -0.01 0.06 -0.23 -0.04 2.34 2.12 1n7fB1 GLU 708 HG3 -0.02 0.02 0.02 -0.04 2.34 2.32 1n7fB1 ARG 709 H -0.01 0.55 -0.15 -0.55 8.46 8.29 1n7fB1 ARG 709 HA -0.01 0.00 0.35 -0.75 4.34 3.93 1n7fB1 ARG 709 HB2 -0.01 0.08 0.09 -0.04 1.90 2.02 1n7fB1 ARG 709 HB3 -0.01 0.00 0.00 -0.04 1.80 1.76 1n7fB1 ARG 709 HG2 -0.01 -0.10 -0.03 -0.04 1.67 1.48 1n7fB1 ARG 709 HG3 -0.01 0.30 -0.21 -0.04 1.67 1.71 1n7fB1 ARG 709 HD2 -0.01 0.14 -0.08 -0.04 3.22 3.22 1n7fB1 ARG 709 HD3 -0.01 -0.04 -0.07 -0.04 3.22 3.06 1n7fB1 THR 710 H -0.01 0.41 -0.25 -0.55 8.28 7.88 1n7fB1 THR 710 HA 0.00 0.07 0.45 -0.75 4.39 4.16 1n7fB1 THR 710 HB 0.02 -0.02 0.06 -0.04 4.32 4.33 1n7fB1 THR 710 HG23 0.01 0.08 0.01 -0.04 1.22 1.28 1n7fB1 GLY 711 H -0.04 0.33 -0.26 -0.55 8.43 7.91 1n7fB1 GLY 711 HA2 -0.07 0.05 0.33 -0.51 4.01 3.81 1n7fB1 GLY 711 HA3 -0.00 0.09 0.43 -0.51 4.01 4.02 1n7fB1 ALA 712 H -0.03 0.03 -0.50 -0.55 8.40 7.36 1n7fB1 ALA 712 HA 0.13 0.21 0.71 -0.75 4.34 4.63 1n7fB1 ALA 712 HB3 0.10 0.00 -0.02 -0.04 1.41 1.45 1n7fB1 ILE 713 H -0.22 0.20 -0.20 -0.55 8.25 7.48 1n7fB1 ILE 713 HA 0.04 0.17 0.83 -0.75 4.18 4.46 1n7fB1 ILE 713 HB -0.08 0.01 -0.06 -0.04 1.89 1.72 1n7fB1 ILE 713 HG12 -0.02 -0.06 -0.24 -0.04 1.49 1.13 1n7fB1 ILE 713 HG13 -0.02 -0.05 -0.11 -0.04 1.21 0.99 1n7fB1 ILE 713 HG23 -0.02 -0.01 -0.22 -0.04 0.93 0.64 1n7fB1 ILE 713 HD13 0.01 0.08 -0.18 -0.04 0.88 0.75 1n7fB1 HIS 714 H 0.15 0.19 0.03 -0.55 8.41 8.24 1n7fB1 HIS 714 HA 0.03 0.19 1.00 -0.75 4.63 5.10 1n7fB1 HIS 714 HB2 0.06 -0.04 -0.04 -0.04 3.26 3.20 1n7fB1 HIS 714 HB3 0.03 0.07 -0.03 -0.04 3.20 3.23 1n7fB1 HIS 714 HD2 0.02 -0.03 -0.08 -0.04 6.97 6.83 1n7fB1 HIS 714 HE1 0.02 0.04 -0.14 -0.04 7.75 7.63 1n7fB1 ILE 715 H 0.08 0.13 0.07 -0.55 8.25 7.98 1n7fB1 ILE 715 HA 0.04 0.09 0.29 -0.75 4.18 3.85 1n7fB1 ILE 715 HB 0.05 -0.02 0.07 -0.04 1.89 1.94 1n7fB1 ILE 715 HG12 0.02 -0.06 -0.41 -0.04 1.49 1.00 1n7fB1 ILE 715 HG13 0.02 -0.04 -0.07 -0.04 1.21 1.08 1n7fB1 ILE 715 HG23 0.03 0.02 -0.11 -0.04 0.93 0.82 1n7fB1 ILE 715 HD13 0.02 0.01 0.00 -0.04 0.88 0.87 1n7fB1 GLY 716 H 0.03 0.79 0.34 -0.55 8.43 9.05 1n7fB1 GLY 716 HA2 0.03 -0.02 0.40 -0.51 4.01 3.90 1n7fB1 GLY 716 HA3 0.04 0.13 0.77 -0.51 4.01 4.43 1n7fB1 ASP 717 H 0.07 0.36 -0.28 -0.55 8.40 8.00 1n7fB1 ASP 717 HA 0.05 0.05 0.55 -0.75 4.63 4.52 1n7fB1 ASP 717 HB2 0.09 0.05 0.09 -0.04 2.71 2.90 1n7fB1 ASP 717 HB3 0.07 0.08 -0.02 -0.04 2.70 2.79 1n7fB1 ARG 718 H 0.03 0.59 0.31 -0.55 8.46 8.84 1n7fB1 ARG 718 HA 0.01 0.19 0.94 -0.75 4.34 4.72 1n7fB1 ARG 718 HB2 0.01 0.01 0.02 -0.04 1.90 1.90 1n7fB1 ARG 718 HB3 0.01 0.00 0.15 -0.04 1.80 1.92 1n7fB1 ARG 718 HG2 -0.01 -0.03 -0.37 -0.04 1.67 1.22 1n7fB1 ARG 718 HG3 -0.00 0.06 0.05 -0.04 1.67 1.73 1n7fB1 ARG 718 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1n7fB1 ARG 718 HD3 -0.00 -0.02 -0.04 -0.04 3.22 3.11 1n7fB1 ILE 719 H -0.01 0.74 0.34 -0.55 8.25 8.76 1n7fB1 ILE 719 HA -0.04 0.17 0.93 -0.75 4.18 4.49 1n7fB1 ILE 719 HB -0.02 0.00 0.10 -0.04 1.89 1.94 1n7fB1 ILE 719 HG12 -0.03 0.02 -0.15 -0.04 1.49 1.28 1n7fB1 ILE 719 HG13 -0.01 0.00 -0.18 -0.04 1.21 0.97 1n7fB1 ILE 719 HG23 -0.03 -0.02 -0.16 -0.04 0.93 0.67 1n7fB1 ILE 719 HD13 -0.02 -0.02 -0.16 -0.04 0.88 0.64 1n7fB1 LEU 720 H -0.04 0.70 0.37 -0.55 8.37 8.85 1n7fB1 LEU 720 HA -0.03 0.15 0.75 -0.75 4.35 4.46 1n7fB1 LEU 720 HB2 -0.04 0.02 -0.02 -0.04 1.64 1.56 1n7fB1 LEU 720 HB3 -0.03 -0.05 -0.00 -0.04 1.64 1.52 1n7fB1 LEU 720 HG -0.02 0.01 -0.14 -0.04 1.64 1.45 1n7fB1 LEU 720 HD13 -0.01 -0.00 -0.13 -0.04 0.93 0.74 1n7fB1 LEU 720 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.75 1n7fB1 ALA 721 H -0.04 0.31 0.23 -0.55 8.40 8.36 1n7fB1 ALA 721 HA -0.03 0.21 0.64 -0.75 4.34 4.41 1n7fB1 ALA 721 HB3 -0.03 -0.01 -0.27 -0.04 1.41 1.06 1n7fB1 ILE 722 H -0.03 0.68 0.19 -0.55 8.25 8.55 1n7fB1 ILE 722 HA -0.04 0.25 1.02 -0.75 4.18 4.66 1n7fB1 ILE 722 HB -0.03 0.03 0.07 -0.04 1.89 1.91 1n7fB1 ILE 722 HG12 -0.03 0.02 -0.10 -0.04 1.49 1.34 1n7fB1 ILE 722 HG13 -0.03 -0.10 -0.45 -0.04 1.21 0.59 1n7fB1 ILE 722 HG23 -0.04 0.01 -0.19 -0.04 0.93 0.67 1n7fB1 ILE 722 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.74 1n7fB1 ASN 723 H -0.04 0.74 0.34 -0.55 8.53 9.03 1n7fB1 ASN 723 HA -0.03 -0.02 0.41 -0.75 4.76 4.36 1n7fB1 ASN 723 HB2 -0.04 0.08 -0.16 -0.04 2.88 2.72 1n7fB1 ASN 723 HB3 -0.04 0.03 0.29 -0.04 2.79 3.04 1n7fB1 ASN 723 HD21 -0.04 0.38 0.28 -0.04 7.03 7.61 1n7fB1 ASN 723 HD22 -0.04 -0.01 0.16 -0.04 7.74 7.81 1n7fB1 SER 724 H -0.03 0.04 -0.44 -0.55 8.46 7.49 1n7fB1 SER 724 HA -0.02 -0.05 0.13 -0.75 4.49 3.80 1n7fB1 SER 724 HB2 -0.02 0.34 0.14 -0.04 3.95 4.37 1n7fB1 SER 724 HB3 -0.02 -0.04 0.10 -0.04 3.93 3.94 1n7fB1 SER 725 H -0.02 0.58 -0.40 -0.55 8.46 8.07 1n7fB1 SER 725 HA -0.01 0.10 0.78 -0.75 4.49 4.60 1n7fB1 SER 725 HB2 -0.02 0.09 0.13 -0.04 3.95 4.11 1n7fB1 SER 725 HB3 -0.00 0.03 -0.01 -0.04 3.93 3.90 1n7fB1 SER 726 H -0.02 0.15 0.15 -0.55 8.46 8.20 1n7fB1 SER 726 HA -0.03 0.10 0.66 -0.75 4.49 4.48 1n7fB1 SER 726 HB2 -0.02 0.02 0.10 -0.04 3.95 4.01 1n7fB1 SER 726 HB3 -0.02 0.03 0.15 -0.04 3.93 4.05 1n7fB1 LEU 727 H -0.03 0.76 0.34 -0.55 8.37 8.89 1n7fB1 LEU 727 HA -0.02 0.13 0.64 -0.75 4.35 4.35 1n7fB1 LEU 727 HB2 -0.03 0.12 0.01 -0.04 1.64 1.70 1n7fB1 LEU 727 HB3 -0.02 0.02 0.13 -0.04 1.64 1.72 1n7fB1 LEU 727 HG -0.02 -0.05 -0.22 -0.04 1.64 1.31 1n7fB1 LEU 727 HD13 -0.02 0.02 -0.17 -0.04 0.93 0.72 1n7fB1 LEU 727 HD23 -0.00 0.01 -0.18 -0.04 0.89 0.67 1n7fB1 LYS 728 H -0.05 -0.00 -0.29 -0.55 8.42 7.53 1n7fB1 LYS 728 HA -0.10 0.05 0.45 -0.75 4.32 3.97 1n7fB1 LYS 728 HB2 -0.07 -0.01 0.10 -0.04 1.87 1.85 1n7fB1 LYS 728 HB3 -0.07 -0.01 0.08 -0.04 1.79 1.75 1n7fB1 LYS 728 HG2 -0.16 0.03 -0.29 -0.04 1.46 1.00 1n7fB1 LYS 728 HG3 -0.16 0.00 -0.00 -0.04 1.46 1.26 1n7fB1 LYS 728 HD2 -0.06 -0.01 -0.02 -0.04 1.69 1.55 1n7fB1 LYS 728 HD3 -0.09 -0.01 -0.04 -0.04 1.68 1.50 1n7fB1 LYS 728 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.88 1n7fB1 LYS 728 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.88 1n7fB1 GLY 729 H -0.20 0.21 0.22 -0.55 8.43 8.11 1n7fB1 GLY 729 HA2 -0.23 -0.04 0.09 -0.51 4.01 3.32 1n7fB1 GLY 729 HA3 -0.16 -0.01 0.39 -0.51 4.01 3.72 1n7fB1 LYS 730 H -0.05 0.55 -0.18 -0.55 8.42 8.18 1n7fB1 LYS 730 HA 0.00 0.13 0.91 -0.75 4.32 4.60 1n7fB1 LYS 730 HB2 -0.01 0.04 0.01 -0.04 1.87 1.86 1n7fB1 LYS 730 HB3 0.01 -0.09 -0.01 -0.04 1.79 1.65 1n7fB1 LYS 730 HG2 -0.02 0.14 -0.45 -0.04 1.46 1.09 1n7fB1 LYS 730 HG3 -0.00 0.04 -0.07 -0.04 1.46 1.39 1n7fB1 LYS 730 HD2 0.01 -0.10 0.00 -0.04 1.69 1.56 1n7fB1 LYS 730 HD3 0.00 0.11 -0.04 -0.04 1.68 1.70 1n7fB1 LYS 730 HE2 -0.01 0.05 -0.08 -0.04 2.99 2.91 1n7fB1 LYS 730 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1n7fB1 PRO 731 HA 0.02 0.27 0.37 -0.51 4.44 4.59 1n7fB1 PRO 731 HB2 0.02 -0.16 0.11 -0.04 2.28 2.21 1n7fB1 PRO 731 HB3 0.02 0.25 0.04 -0.04 2.02 2.29 1n7fB1 PRO 731 HG2 0.01 -0.26 0.00 -0.04 2.03 1.75 1n7fB1 PRO 731 HG3 0.01 0.10 0.07 -0.04 2.03 2.17 1n7fB1 PRO 731 HD2 0.01 0.08 0.21 -0.04 3.68 3.95 1n7fB1 PRO 731 HD3 0.02 0.24 0.19 -0.04 3.65 4.06 1n7fB1 LEU 732 H 0.02 0.60 0.14 -0.55 8.37 8.59 1n7fB1 LEU 732 HA 0.01 0.09 0.31 -0.75 4.35 4.01 1n7fB1 LEU 732 HB2 0.01 0.01 -0.14 -0.04 1.64 1.48 1n7fB1 LEU 732 HB3 0.01 -0.05 -0.11 -0.04 1.64 1.45 1n7fB1 LEU 732 HG 0.01 -0.06 -0.32 -0.04 1.64 1.23 1n7fB1 LEU 732 HD13 0.01 -0.00 -0.22 -0.04 0.93 0.67 1n7fB1 LEU 732 HD23 0.01 0.02 -0.06 -0.04 0.89 0.82 1n7fB1 SER 733 H 0.02 0.11 -0.27 -0.55 8.46 7.77 1n7fB1 SER 733 HA 0.02 0.04 0.31 -0.75 4.49 4.11 1n7fB1 SER 733 HB2 0.01 0.04 -0.01 -0.04 3.95 3.96 1n7fB1 SER 733 HB3 0.01 0.01 0.05 -0.04 3.93 3.96 1n7fB1 GLU 734 H 0.02 0.40 -0.44 -0.55 8.60 8.03 1n7fB1 GLU 734 HA 0.08 0.04 0.43 -0.75 4.29 4.09 1n7fB1 GLU 734 HB2 0.03 -0.03 0.06 -0.04 2.09 2.11 1n7fB1 GLU 734 HB3 0.02 0.18 0.01 -0.04 1.99 2.15 1n7fB1 GLU 734 HG2 0.03 0.08 -0.06 -0.04 2.34 2.35 1n7fB1 GLU 734 HG3 0.06 -0.03 -0.22 -0.04 2.34 2.11 1n7fB1 ALA 735 H 0.02 0.35 -0.15 -0.55 8.40 8.07 1n7fB1 ALA 735 HA 0.00 0.03 0.33 -0.75 4.34 3.95 1n7fB1 ALA 735 HB3 0.00 0.03 0.02 -0.04 1.41 1.43 1n7fB1 ILE 736 H 0.03 0.48 -0.23 -0.55 8.25 7.98 1n7fB1 ILE 736 HA 0.01 -0.01 0.36 -0.75 4.18 3.79 1n7fB1 ILE 736 HB 0.04 0.14 0.10 -0.04 1.89 2.13 1n7fB1 ILE 736 HG12 0.01 -0.03 -0.04 -0.04 1.49 1.39 1n7fB1 ILE 736 HG13 0.02 0.18 -0.07 -0.04 1.21 1.29 1n7fB1 ILE 736 HG23 0.03 -0.01 -0.10 -0.04 0.93 0.80 1n7fB1 ILE 736 HD13 0.02 -0.02 -0.09 -0.04 0.88 0.74 1n7fB1 HIS 737 H 0.12 0.48 -0.22 -0.55 8.41 8.25 1n7fB1 HIS 737 HA -0.00 -0.01 0.37 -0.75 4.63 4.23 1n7fB1 HIS 737 HB2 -0.00 -0.03 0.11 -0.04 3.26 3.30 1n7fB1 HIS 737 HB3 -0.00 0.17 0.22 -0.04 3.20 3.55 1n7fB1 HIS 737 HD2 -0.00 -0.03 0.02 -0.04 6.97 6.91 1n7fB1 HIS 737 HE1 -0.01 -0.00 -0.06 -0.04 7.75 7.64 1n7fB1 LEU 738 H -0.02 0.59 -0.11 -0.55 8.37 8.28 1n7fB1 LEU 738 HA -0.32 0.03 0.35 -0.75 4.35 3.66 1n7fB1 LEU 738 HB2 -0.05 0.04 0.09 -0.04 1.64 1.68 1n7fB1 LEU 738 HB3 -0.08 -0.02 -0.03 -0.04 1.64 1.48 1n7fB1 LEU 738 HG 0.02 0.21 0.01 -0.04 1.64 1.84 1n7fB1 LEU 738 HD13 -0.01 -0.00 -0.10 -0.04 0.93 0.78 1n7fB1 LEU 738 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.73 1n7fB1 LEU 739 H -0.05 0.57 -0.20 -0.55 8.37 8.14 1n7fB1 LEU 739 HA -0.05 -0.01 0.42 -0.75 4.35 3.97 1n7fB1 LEU 739 HB2 -0.02 0.13 0.15 -0.04 1.64 1.86 1n7fB1 LEU 739 HB3 -0.02 -0.07 -0.01 -0.04 1.64 1.50 1n7fB1 LEU 739 HG -0.02 0.11 0.01 -0.04 1.64 1.70 1n7fB1 LEU 739 HD13 -0.01 -0.03 -0.11 -0.04 0.93 0.74 1n7fB1 LEU 739 HD23 -0.02 -0.03 -0.04 -0.04 0.89 0.75 1n7fB1 GLN 740 H -0.05 0.52 -0.14 -0.55 8.47 8.26 1n7fB1 GLN 740 HA -0.02 0.02 0.43 -0.75 4.36 4.04 1n7fB1 GLN 740 HB2 -0.00 0.11 0.10 -0.04 2.15 2.32 1n7fB1 GLN 740 HB3 0.00 -0.06 0.08 -0.04 2.02 1.99 1n7fB1 GLN 740 HG2 0.00 -0.08 0.02 -0.04 2.40 2.31 1n7fB1 GLN 740 HG3 0.00 0.35 0.11 -0.04 2.39 2.82 1n7fB1 GLN 740 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.87 1n7fB1 GLN 740 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 1n7fB1 MET 741 H -0.14 0.35 -0.38 -0.55 8.47 7.75 1n7fB1 MET 741 HA -0.05 0.12 0.80 -0.75 4.52 4.63 1n7fB1 MET 741 HB2 -0.24 0.08 0.05 -0.04 2.15 1.99 1n7fB1 MET 741 HB3 -0.09 -0.07 0.13 -0.04 2.03 1.96 1n7fB1 MET 741 HG2 -0.18 0.13 -0.03 -0.04 2.63 2.51 1n7fB1 MET 741 HG3 -0.15 -0.06 -0.02 -0.04 2.56 2.29 1n7fB1 MET 741 HE3 0.01 0.02 -0.23 -0.04 2.10 1.86 1n7fB1 ALA 742 H -0.07 0.30 -0.34 -0.55 8.40 7.74 1n7fB1 ALA 742 HA -0.06 0.02 0.38 -0.75 4.34 3.93 1n7fB1 ALA 742 HB3 -0.05 0.02 0.07 -0.04 1.41 1.41 1n7fB1 GLY 743 H -0.03 0.13 -0.34 -0.55 8.43 7.63 1n7fB1 GLY 743 HA2 -0.03 0.02 0.25 -0.51 4.01 3.74 1n7fB1 GLY 743 HA3 -0.04 0.08 0.63 -0.51 4.01 4.17 1n7fB1 GLU 744 H -0.05 0.10 0.18 -0.55 8.60 8.28 1n7fB1 GLU 744 HA -0.05 0.26 0.52 -0.75 4.29 4.27 1n7fB1 GLU 744 HB2 -0.10 -0.00 0.11 -0.04 2.09 2.05 1n7fB1 GLU 744 HB3 -0.18 -0.10 0.11 -0.04 1.99 1.78 1n7fB1 GLU 744 HG2 -0.05 -0.03 0.09 -0.04 2.34 2.32 1n7fB1 GLU 744 HG3 -0.08 -0.02 0.04 -0.04 2.34 2.25 1n7fB1 THR 745 H -0.06 0.17 -0.06 -0.55 8.28 7.78 1n7fB1 THR 745 HA -0.06 0.26 1.11 -0.75 4.39 4.94 1n7fB1 THR 745 HB -0.05 0.01 0.10 -0.04 4.32 4.35 1n7fB1 THR 745 HG23 -0.04 -0.01 -0.23 -0.04 1.22 0.89 1n7fB1 VAL 746 H -0.03 0.68 0.30 -0.55 8.24 8.64 1n7fB1 VAL 746 HA -0.03 0.22 0.95 -0.75 4.13 4.51 1n7fB1 VAL 746 HB -0.02 -0.08 0.12 -0.04 2.12 2.10 1n7fB1 VAL 746 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.72 1n7fB1 VAL 746 HG23 -0.02 0.02 -0.20 -0.04 0.95 0.71 1n7fB1 THR 747 H -0.03 0.20 0.21 -0.55 8.28 8.10 1n7fB1 THR 747 HA -0.03 0.31 1.05 -0.75 4.39 4.96 1n7fB1 THR 747 HB -0.03 -0.13 0.17 -0.04 4.32 4.28 1n7fB1 THR 747 HG23 -0.03 0.00 -0.26 -0.04 1.22 0.89 1n7fB1 LEU 748 H -0.06 0.80 0.35 -0.55 8.37 8.92 1n7fB1 LEU 748 HA -0.06 0.28 1.14 -0.75 4.35 4.96 1n7fB1 LEU 748 HB2 -0.09 -0.02 0.15 -0.04 1.64 1.63 1n7fB1 LEU 748 HB3 -0.08 0.04 -0.02 -0.04 1.64 1.54 1n7fB1 LEU 748 HG -0.04 0.00 -0.20 -0.04 1.64 1.36 1n7fB1 LEU 748 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.75 1n7fB1 LEU 748 HD23 -0.04 0.02 -0.12 -0.04 0.89 0.71 1n7fB1 LYS 749 H -0.07 0.59 0.31 -0.55 8.42 8.70 1n7fB1 LYS 749 HA -0.12 0.15 0.81 -0.75 4.32 4.41 1n7fB1 LYS 749 HB2 -0.05 -0.02 -0.01 -0.04 1.87 1.75 1n7fB1 LYS 749 HB3 -0.05 -0.17 0.18 -0.04 1.79 1.71 1n7fB1 LYS 749 HG2 -0.05 0.01 -0.20 -0.04 1.46 1.18 1n7fB1 LYS 749 HG3 -0.04 0.04 -0.10 -0.04 1.46 1.32 1n7fB1 LYS 749 HD2 -0.03 -0.00 -0.12 -0.04 1.69 1.50 1n7fB1 LYS 749 HD3 -0.03 -0.04 -0.16 -0.04 1.68 1.41 1n7fB1 LYS 749 HE2 -0.02 0.01 -0.12 -0.04 2.99 2.82 1n7fB1 LYS 749 HE3 -0.01 0.02 -0.11 -0.04 2.99 2.84 1n7fB1 ILE 750 H -0.27 0.88 0.47 -0.55 8.25 8.78 1n7fB1 ILE 750 HA -0.09 0.25 1.25 -0.75 4.18 4.83 1n7fB1 ILE 750 HB -0.72 0.01 0.08 -0.04 1.89 1.22 1n7fB1 ILE 750 HG12 -0.12 0.02 -0.22 -0.04 1.49 1.13 1n7fB1 ILE 750 HG13 -0.24 -0.08 -0.51 -0.04 1.21 0.34 1n7fB1 ILE 750 HG23 0.01 0.01 -0.22 -0.04 0.93 0.69 1n7fB1 ILE 750 HD13 -0.20 -0.01 -0.08 -0.04 0.88 0.55 1n7fB1 LYS 751 H -0.01 0.64 0.35 -0.55 8.42 8.85 1n7fB1 LYS 751 HA 0.05 0.25 1.06 -0.75 4.32 4.93 1n7fB1 LYS 751 HB2 0.00 -0.06 -0.01 -0.04 1.87 1.76 1n7fB1 LYS 751 HB3 0.01 -0.07 0.13 -0.04 1.79 1.82 1n7fB1 LYS 751 HG2 0.02 0.24 -0.14 -0.04 1.46 1.54 1n7fB1 LYS 751 HG3 0.02 -0.01 -0.02 -0.04 1.46 1.41 1n7fB1 LYS 751 HD2 0.00 -0.04 -0.05 -0.04 1.69 1.56 1n7fB1 LYS 751 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.57 1n7fB1 LYS 751 HE2 0.01 0.06 0.00 -0.04 2.99 3.02 1n7fB1 LYS 751 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1n7fB1 LYS 752 H 0.09 0.66 0.34 -0.55 8.42 8.95 1n7fB1 LYS 752 HA 0.09 -0.05 0.49 -0.75 4.32 4.09 1n7fB1 LYS 752 HB2 0.03 -0.04 0.16 -0.04 1.87 1.99 1n7fB1 LYS 752 HB3 0.02 0.04 0.05 -0.04 1.79 1.85 1n7fB1 LYS 752 HG2 0.13 0.14 0.05 -0.04 1.46 1.74 1n7fB1 LYS 752 HG3 -0.00 -0.02 0.01 -0.04 1.46 1.41 1n7fB1 LYS 752 HD2 0.22 -0.05 -0.09 -0.04 1.69 1.73 1n7fB1 LYS 752 HD3 0.08 0.01 -0.08 -0.04 1.68 1.65 1n7fB1 LYS 752 HE2 -0.10 0.01 -0.03 -0.04 2.99 2.83 1n7fB1 LYS 752 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1n7fB1 GLN 753 H 0.03 0.04 0.05 -0.55 8.47 8.05 1n7fB1 GLN 753 HA 0.02 0.16 0.34 -0.75 4.36 4.13 1n7fB1 GLN 753 HB2 0.02 0.00 0.05 -0.04 2.15 2.18 1n7fB1 GLN 753 HB3 0.03 0.25 -0.12 -0.04 2.02 2.14 1n7fB1 GLN 753 HG2 0.02 -0.06 -0.02 -0.04 2.40 2.30 1n7fB1 GLN 753 HG3 0.01 -0.01 0.01 -0.04 2.39 2.35 1n7fB1 GLN 753 HE21 0.02 0.01 0.03 -0.04 6.97 6.99 1n7fB1 GLN 753 HE22 0.01 -0.04 0.00 -0.04 7.69 7.63