============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 8 0.900 16.734 -17.752 16.197 -99.200 -91.000 PHE 23 1.000 10.613 -12.555 -9.360 -99.200 -91.000 PHE 25 1.000 15.279 -14.188 -5.342 -99.200 -91.000 TYR 32 0.840 15.466 -14.006 11.874 -99.200 -91.000 HIS 35 0.900 10.598 -3.576 9.768 -99.200 -91.000 TYR 55 0.840 20.536 -12.718 -7.485 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m8vG1 GLU 703 HA -0.00 0.01 0.18 -0.75 4.29 3.72 1m8vG1 GLU 703 HB2 -0.00 0.00 -0.06 -0.04 2.09 1.99 1m8vG1 GLU 703 HB3 -0.00 0.02 0.04 -0.04 1.99 2.00 1m8vG1 GLU 703 HG2 -0.00 0.02 0.05 -0.04 2.34 2.37 1m8vG1 GLU 703 HG3 -0.00 -0.23 0.09 -0.04 2.34 2.15 1m8vG1 ARG 704 H -0.01 0.11 0.09 -0.55 8.46 8.09 1m8vG1 ARG 704 HA -0.01 0.16 0.47 -0.75 4.34 4.20 1m8vG1 ARG 704 HB2 -0.01 -0.04 0.14 -0.04 1.90 1.95 1m8vG1 ARG 704 HB3 -0.01 -0.08 0.04 -0.04 1.80 1.70 1m8vG1 ARG 704 HG2 -0.00 0.05 0.07 -0.04 1.67 1.75 1m8vG1 ARG 704 HG3 -0.01 0.03 0.06 -0.04 1.67 1.71 1m8vG1 ARG 704 HD2 -0.01 -0.05 0.03 -0.04 3.22 3.15 1m8vG1 ARG 704 HD3 -0.01 0.01 0.03 -0.04 3.22 3.21 1m8vG1 PRO 705 HA -0.02 0.13 0.41 -0.51 4.44 4.45 1m8vG1 PRO 705 HB2 -0.01 -0.07 0.14 -0.04 2.28 2.30 1m8vG1 PRO 705 HB3 -0.01 0.08 0.10 -0.04 2.02 2.15 1m8vG1 PRO 705 HG2 -0.00 0.05 0.12 -0.04 2.03 2.15 1m8vG1 PRO 705 HG3 -0.01 0.10 0.15 -0.04 2.03 2.23 1m8vG1 PRO 705 HD2 -0.01 0.05 0.22 -0.04 3.68 3.90 1m8vG1 PRO 705 HD3 -0.01 0.20 0.26 -0.04 3.65 4.06 1m8vG1 LEU 706 H -0.02 0.10 -0.16 -0.55 8.37 7.75 1m8vG1 LEU 706 HA -0.11 0.10 0.52 -0.75 4.35 4.11 1m8vG1 LEU 706 HB2 0.00 0.00 0.02 -0.04 1.64 1.63 1m8vG1 LEU 706 HB3 0.01 0.02 -0.02 -0.04 1.64 1.61 1m8vG1 LEU 706 HG -0.00 -0.01 -0.03 -0.04 1.64 1.56 1m8vG1 LEU 706 HD13 0.06 0.01 -0.02 -0.04 0.93 0.93 1m8vG1 LEU 706 HD23 -0.01 0.02 -0.10 -0.04 0.89 0.76 1m8vG1 ASP 707 H -0.01 0.15 -0.23 -0.55 8.40 7.76 1m8vG1 ASP 707 HA 0.02 0.02 0.39 -0.75 4.63 4.31 1m8vG1 ASP 707 HB2 -0.00 0.18 0.03 -0.04 2.71 2.88 1m8vG1 ASP 707 HB3 0.01 0.04 0.03 -0.04 2.70 2.73 1m8vG1 VAL 708 H -0.02 0.49 -0.33 -0.55 8.24 7.83 1m8vG1 VAL 708 HA -0.01 0.06 0.35 -0.75 4.13 3.78 1m8vG1 VAL 708 HB -0.04 0.13 0.10 -0.04 2.12 2.28 1m8vG1 VAL 708 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.77 1m8vG1 VAL 708 HG23 -0.01 0.04 -0.13 -0.04 0.95 0.80 1m8vG1 ILE 709 H -0.09 0.41 -0.02 -0.55 8.25 8.00 1m8vG1 ILE 709 HA -0.13 0.03 0.28 -0.75 4.18 3.61 1m8vG1 ILE 709 HB -0.39 -0.03 0.07 -0.04 1.89 1.50 1m8vG1 ILE 709 HG12 -0.10 -0.02 -0.00 -0.04 1.49 1.32 1m8vG1 ILE 709 HG13 -0.11 0.41 0.16 -0.04 1.21 1.63 1m8vG1 ILE 709 HG23 -0.48 -0.02 -0.16 -0.04 0.93 0.24 1m8vG1 ILE 709 HD13 -0.10 -0.03 -0.09 -0.04 0.88 0.62 1m8vG1 HIS 710 H -0.07 0.76 -0.26 -0.55 8.41 8.29 1m8vG1 HIS 710 HA -0.03 -0.04 0.30 -0.75 4.63 4.12 1m8vG1 HIS 710 HB2 0.02 -0.03 0.06 -0.04 3.26 3.27 1m8vG1 HIS 710 HB3 -0.01 0.08 0.11 -0.04 3.20 3.35 1m8vG1 HIS 710 HD2 0.03 0.04 -0.18 -0.04 6.97 6.82 1m8vG1 HIS 710 HE1 0.07 -0.03 -0.03 -0.04 7.75 7.73 1m8vG1 ARG 711 H 0.05 0.56 -0.17 -0.55 8.46 8.35 1m8vG1 ARG 711 HA 0.01 -0.01 0.45 -0.75 4.34 4.04 1m8vG1 ARG 711 HB2 0.01 0.13 0.13 -0.04 1.90 2.13 1m8vG1 ARG 711 HB3 0.01 -0.08 0.10 -0.04 1.80 1.80 1m8vG1 ARG 711 HG2 0.08 -0.09 0.05 -0.04 1.67 1.67 1m8vG1 ARG 711 HG3 0.08 0.25 0.15 -0.04 1.67 2.11 1m8vG1 ARG 711 HD2 0.02 -0.05 0.01 -0.04 3.22 3.16 1m8vG1 ARG 711 HD3 0.03 -0.08 -0.01 -0.04 3.22 3.12 1m8vG1 SER 712 H -0.06 0.35 -0.67 -0.55 8.46 7.54 1m8vG1 SER 712 HA -0.02 0.09 0.63 -0.75 4.49 4.44 1m8vG1 SER 712 HB2 -0.06 0.11 0.04 -0.04 3.95 4.00 1m8vG1 SER 712 HB3 -0.02 -0.13 0.07 -0.04 3.93 3.81 1m8vG1 LEU 713 H -0.08 0.34 -0.45 -0.55 8.37 7.63 1m8vG1 LEU 713 HA -0.01 0.01 0.43 -0.75 4.35 4.03 1m8vG1 LEU 713 HB2 -0.13 0.09 0.11 -0.04 1.64 1.67 1m8vG1 LEU 713 HB3 -0.05 -0.05 -0.05 -0.04 1.64 1.45 1m8vG1 LEU 713 HG -0.05 0.13 0.04 -0.04 1.64 1.72 1m8vG1 LEU 713 HD13 -0.15 -0.03 -0.02 -0.04 0.93 0.69 1m8vG1 LEU 713 HD23 0.09 -0.02 -0.26 -0.04 0.89 0.65 1m8vG1 ASP 714 H -0.00 0.81 0.43 -0.55 8.40 9.09 1m8vG1 ASP 714 HA 0.00 -0.04 0.34 -0.75 4.63 4.18 1m8vG1 ASP 714 HB2 -0.01 0.23 0.16 -0.04 2.71 3.05 1m8vG1 ASP 714 HB3 -0.00 -0.09 0.21 -0.04 2.70 2.78 1m8vG1 LYS 715 H -0.00 0.38 -0.16 -0.55 8.42 8.08 1m8vG1 LYS 715 HA 0.00 0.12 0.88 -0.75 4.32 4.56 1m8vG1 LYS 715 HB2 -0.01 0.18 0.02 -0.04 1.87 2.02 1m8vG1 LYS 715 HB3 -0.00 -0.11 0.12 -0.04 1.79 1.76 1m8vG1 LYS 715 HG2 -0.01 0.30 -0.49 -0.04 1.46 1.22 1m8vG1 LYS 715 HG3 -0.01 0.03 -0.02 -0.04 1.46 1.42 1m8vG1 LYS 715 HD2 -0.00 -0.11 0.04 -0.04 1.69 1.58 1m8vG1 LYS 715 HD3 -0.00 0.12 -0.11 -0.04 1.68 1.65 1m8vG1 LYS 715 HE2 -0.00 0.07 -0.04 -0.04 2.99 2.98 1m8vG1 LYS 715 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.94 1m8vG1 ASP 716 H 0.01 0.12 0.21 -0.55 8.40 8.19 1m8vG1 ASP 716 HA 0.02 0.18 0.66 -0.75 4.63 4.74 1m8vG1 ASP 716 HB2 0.01 -0.08 0.20 -0.04 2.71 2.80 1m8vG1 ASP 716 HB3 0.02 0.34 -0.01 -0.04 2.70 3.01 1m8vG1 VAL 717 H 0.03 0.59 0.48 -0.55 8.24 8.80 1m8vG1 VAL 717 HA 0.02 0.14 0.88 -0.75 4.13 4.41 1m8vG1 VAL 717 HB 0.01 -0.07 -0.12 -0.04 2.12 1.91 1m8vG1 VAL 717 HG13 -0.00 -0.01 -0.29 -0.04 0.97 0.62 1m8vG1 VAL 717 HG23 0.02 0.00 -0.17 -0.04 0.95 0.77 1m8vG1 LEU 718 H 0.03 0.47 0.25 -0.55 8.37 8.57 1m8vG1 LEU 718 HA 0.07 0.32 1.11 -0.75 4.35 5.09 1m8vG1 LEU 718 HB2 0.03 0.04 -0.02 -0.04 1.64 1.65 1m8vG1 LEU 718 HB3 0.03 -0.05 0.20 -0.04 1.64 1.77 1m8vG1 LEU 718 HG 0.05 -0.05 -0.34 -0.04 1.64 1.26 1m8vG1 LEU 718 HD13 0.05 0.04 -0.11 -0.04 0.93 0.87 1m8vG1 LEU 718 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 1m8vG1 VAL 719 H 0.12 0.79 0.28 -0.55 8.24 8.89 1m8vG1 VAL 719 HA 0.06 0.26 1.03 -0.75 4.13 4.72 1m8vG1 VAL 719 HB 0.19 -0.10 0.16 -0.04 2.12 2.32 1m8vG1 VAL 719 HG13 0.08 0.00 -0.17 -0.04 0.97 0.84 1m8vG1 VAL 719 HG23 0.05 0.01 -0.17 -0.04 0.95 0.79 1m8vG1 ILE 720 H 0.05 0.58 0.20 -0.55 8.25 8.53 1m8vG1 ILE 720 HA 0.06 0.07 0.73 -0.75 4.18 4.29 1m8vG1 ILE 720 HB 0.02 -0.14 0.18 -0.04 1.89 1.91 1m8vG1 ILE 720 HG12 0.03 0.01 -0.11 -0.04 1.49 1.39 1m8vG1 ILE 720 HG13 0.03 0.02 -0.15 -0.04 1.21 1.07 1m8vG1 ILE 720 HG23 0.01 0.04 -0.13 -0.04 0.93 0.81 1m8vG1 ILE 720 HD13 0.01 0.00 -0.08 -0.04 0.88 0.78 1m8vG1 LEU 721 H 0.06 0.48 0.42 -0.55 8.37 8.78 1m8vG1 LEU 721 HA 0.02 0.13 0.75 -0.75 4.35 4.50 1m8vG1 LEU 721 HB2 -0.09 0.24 -0.02 -0.04 1.64 1.73 1m8vG1 LEU 721 HB3 -0.15 -0.17 -0.02 -0.04 1.64 1.26 1m8vG1 LEU 721 HG 0.35 0.02 -0.13 -0.04 1.64 1.83 1m8vG1 LEU 721 HD13 0.46 -0.03 -0.12 -0.04 0.93 1.20 1m8vG1 LEU 721 HD23 0.12 0.01 -0.23 -0.04 0.89 0.75 1m8vG1 LYS 722 H -0.04 0.64 0.25 -0.55 8.42 8.71 1m8vG1 LYS 722 HA -0.05 0.08 0.40 -0.75 4.32 4.00 1m8vG1 LYS 722 HB2 -0.05 -0.06 0.13 -0.04 1.87 1.85 1m8vG1 LYS 722 HB3 -0.04 -0.02 -0.00 -0.04 1.79 1.69 1m8vG1 LYS 722 HG2 -0.02 -0.04 -0.14 -0.04 1.46 1.22 1m8vG1 LYS 722 HG3 -0.02 0.10 -0.50 -0.04 1.46 1.00 1m8vG1 LYS 722 HD2 -0.02 -0.10 -0.01 -0.04 1.69 1.52 1m8vG1 LYS 722 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 1m8vG1 LYS 722 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.91 1m8vG1 LYS 722 HE3 -0.01 -0.16 0.07 -0.04 2.99 2.85 1m8vG1 LYS 723 H -0.18 0.08 -0.08 -0.55 8.42 7.69 1m8vG1 LYS 723 HA -0.14 0.11 0.34 -0.75 4.32 3.87 1m8vG1 LYS 723 HB2 -0.31 -0.04 0.08 -0.04 1.87 1.56 1m8vG1 LYS 723 HB3 -0.47 -0.03 0.05 -0.04 1.79 1.30 1m8vG1 LYS 723 HG2 -0.08 0.01 0.03 -0.04 1.46 1.37 1m8vG1 LYS 723 HG3 -0.07 -0.02 0.04 -0.04 1.46 1.37 1m8vG1 LYS 723 HD2 -0.08 -0.02 0.09 -0.04 1.69 1.65 1m8vG1 LYS 723 HD3 -0.08 0.06 0.08 -0.04 1.68 1.70 1m8vG1 LYS 723 HE2 -0.03 0.01 0.00 -0.04 2.99 2.93 1m8vG1 LYS 723 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.93 1m8vG1 GLY 724 H -0.22 0.40 -0.87 -0.55 8.43 7.19 1m8vG1 GLY 724 HA2 -0.10 0.03 0.34 -0.51 4.01 3.78 1m8vG1 GLY 724 HA3 -0.16 0.16 1.00 -0.51 4.01 4.50 1m8vG1 PHE 725 H -0.93 0.05 -0.17 -0.55 8.34 6.74 1m8vG1 PHE 725 HA -0.05 0.19 0.78 -0.75 4.62 4.79 1m8vG1 PHE 725 HB2 -0.17 -0.05 0.16 -0.04 3.15 3.05 1m8vG1 PHE 725 HB3 -0.08 -0.03 0.06 -0.04 3.06 2.97 1m8vG1 PHE 725 HD2 -0.08 0.03 -0.15 -0.04 7.28 7.04 1m8vG1 PHE 725 HE2 0.08 0.01 -0.07 -0.04 7.38 7.36 1m8vG1 PHE 725 HZ 0.05 0.00 -0.05 -0.04 7.32 7.29 1m8vG1 GLU 726 H 0.08 0.34 0.34 -0.55 8.60 8.82 1m8vG1 GLU 726 HA 0.14 0.14 0.94 -0.75 4.29 4.76 1m8vG1 GLU 726 HB2 0.06 0.03 -0.05 -0.04 2.09 2.08 1m8vG1 GLU 726 HB3 0.06 -0.01 0.06 -0.04 1.99 2.05 1m8vG1 GLU 726 HG2 0.05 -0.01 -0.21 -0.04 2.34 2.12 1m8vG1 GLU 726 HG3 0.02 0.07 0.09 -0.04 2.34 2.48 1m8vG1 PHE 727 H 0.23 0.61 0.37 -0.55 8.34 8.99 1m8vG1 PHE 727 HA 0.07 0.33 1.08 -0.75 4.62 5.35 1m8vG1 PHE 727 HB2 0.06 -0.01 0.06 -0.04 3.15 3.23 1m8vG1 PHE 727 HB3 0.05 0.01 -0.12 -0.04 3.06 2.96 1m8vG1 PHE 727 HD2 0.12 0.02 -0.25 -0.04 7.28 7.13 1m8vG1 PHE 727 HE2 0.24 -0.02 -0.20 -0.04 7.38 7.36 1m8vG1 PHE 727 HZ -0.06 0.00 -0.13 -0.04 7.32 7.10 1m8vG1 ARG 728 H 0.22 0.41 0.33 -0.55 8.46 8.86 1m8vG1 ARG 728 HA 0.10 0.37 1.11 -0.75 4.34 5.16 1m8vG1 ARG 728 HB2 0.06 -0.05 -0.09 -0.04 1.90 1.78 1m8vG1 ARG 728 HB3 0.07 -0.04 0.12 -0.04 1.80 1.90 1m8vG1 ARG 728 HG2 0.05 0.02 -0.00 -0.04 1.67 1.69 1m8vG1 ARG 728 HG3 0.05 0.10 0.06 -0.04 1.67 1.84 1m8vG1 ARG 728 HD2 0.03 -0.03 -0.05 -0.04 3.22 3.13 1m8vG1 ARG 728 HD3 0.03 0.04 -0.05 -0.04 3.22 3.20 1m8vG1 GLY 729 H 0.07 0.54 0.38 -0.55 8.43 8.87 1m8vG1 GLY 729 HA2 0.06 0.24 0.46 -0.51 4.01 4.25 1m8vG1 GLY 729 HA3 0.07 -0.03 0.31 -0.51 4.01 3.86 1m8vG1 ARG 730 H 0.03 0.52 0.23 -0.55 8.46 8.69 1m8vG1 ARG 730 HA 0.02 0.31 0.71 -0.75 4.34 4.62 1m8vG1 ARG 730 HB2 0.02 -0.00 -0.00 -0.04 1.90 1.87 1m8vG1 ARG 730 HB3 0.02 -0.05 0.16 -0.04 1.80 1.89 1m8vG1 ARG 730 HG2 0.01 -0.03 -0.28 -0.04 1.67 1.32 1m8vG1 ARG 730 HG3 0.01 0.07 -0.48 -0.04 1.67 1.23 1m8vG1 ARG 730 HD2 0.01 0.01 -0.05 -0.04 3.22 3.15 1m8vG1 ARG 730 HD3 0.01 0.03 -0.11 -0.04 3.22 3.11 1m8vG1 LEU 731 H 0.01 0.79 0.38 -0.55 8.37 9.01 1m8vG1 LEU 731 HA 0.02 0.14 0.67 -0.75 4.35 4.43 1m8vG1 LEU 731 HB2 0.01 -0.03 0.08 -0.04 1.64 1.66 1m8vG1 LEU 731 HB3 0.01 0.24 0.20 -0.04 1.64 2.05 1m8vG1 LEU 731 HG 0.07 -0.12 -0.24 -0.04 1.64 1.31 1m8vG1 LEU 731 HD13 0.05 0.07 0.10 -0.04 0.93 1.11 1m8vG1 LEU 731 HD23 -0.04 -0.01 -0.19 -0.04 0.89 0.61 1m8vG1 ILE 732 H 0.02 0.54 0.38 -0.55 8.25 8.64 1m8vG1 ILE 732 HA 0.01 0.15 1.05 -0.75 4.18 4.64 1m8vG1 ILE 732 HB 0.00 -0.02 0.13 -0.04 1.89 1.96 1m8vG1 ILE 732 HG12 0.00 0.07 -0.26 -0.04 1.49 1.25 1m8vG1 ILE 732 HG13 0.00 -0.04 -0.29 -0.04 1.21 0.84 1m8vG1 ILE 732 HG23 0.01 0.05 -0.21 -0.04 0.93 0.74 1m8vG1 ILE 732 HD13 -0.00 -0.01 -0.13 -0.04 0.88 0.70 1m8vG1 GLY 733 H 0.06 0.23 0.26 -0.55 8.43 8.44 1m8vG1 GLY 733 HA2 0.01 0.14 0.49 -0.51 4.01 4.14 1m8vG1 GLY 733 HA3 -0.01 0.04 0.31 -0.51 4.01 3.84 1m8vG1 TYR 734 H -0.21 0.37 0.23 -0.55 8.29 8.12 1m8vG1 TYR 734 HA 0.00 0.27 0.52 -0.75 4.56 4.60 1m8vG1 TYR 734 HB2 0.01 0.03 0.13 -0.04 3.06 3.20 1m8vG1 TYR 734 HB3 0.00 0.12 -0.17 -0.04 2.98 2.89 1m8vG1 TYR 734 HD2 0.00 -0.02 -0.33 -0.04 7.15 6.76 1m8vG1 TYR 734 HE2 0.02 0.02 -0.15 -0.04 6.85 6.69 1m8vG1 ASP 735 H 0.22 0.40 0.27 -0.55 8.40 8.74 1m8vG1 ASP 735 HA -0.10 0.21 0.62 -0.75 4.63 4.61 1m8vG1 ASP 735 HB2 -0.03 -0.03 0.16 -0.04 2.71 2.77 1m8vG1 ASP 735 HB3 -0.04 0.18 -0.10 -0.04 2.70 2.69 1m8vG1 ILE 736 H -0.03 0.22 0.16 -0.55 8.25 8.05 1m8vG1 ILE 736 HA 0.06 0.12 0.34 -0.75 4.18 3.94 1m8vG1 ILE 736 HB -0.07 0.00 0.17 -0.04 1.89 1.95 1m8vG1 ILE 736 HG12 -0.03 0.04 0.09 -0.04 1.49 1.55 1m8vG1 ILE 736 HG13 0.02 -0.01 0.08 -0.04 1.21 1.26 1m8vG1 ILE 736 HG23 -0.27 0.00 -0.12 -0.04 0.93 0.50 1m8vG1 ILE 736 HD13 -0.03 0.01 0.03 -0.04 0.88 0.85 1m8vG1 HIS 737 H -0.00 -0.01 -0.44 -0.55 8.41 7.40 1m8vG1 HIS 737 HA 0.02 0.19 0.53 -0.75 4.63 4.62 1m8vG1 HIS 737 HB2 0.02 -0.10 0.01 -0.04 3.26 3.14 1m8vG1 HIS 737 HB3 0.01 -0.01 0.06 -0.04 3.20 3.22 1m8vG1 HIS 737 HD2 0.00 -0.01 -0.01 -0.04 6.97 6.90 1m8vG1 HIS 737 HE1 0.01 0.04 -0.02 -0.04 7.75 7.73 1m8vG1 LEU 738 H 0.12 0.71 -0.17 -0.55 8.37 8.49 1m8vG1 LEU 738 HA 0.10 0.09 0.29 -0.75 4.35 4.08 1m8vG1 LEU 738 HB2 0.06 0.32 0.20 -0.04 1.64 2.18 1m8vG1 LEU 738 HB3 0.04 -0.04 0.21 -0.04 1.64 1.82 1m8vG1 LEU 738 HG 0.05 0.04 -0.24 -0.04 1.64 1.45 1m8vG1 LEU 738 HD13 0.02 0.00 -0.05 -0.04 0.93 0.86 1m8vG1 LEU 738 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.82 1m8vG1 ASN 739 H 0.12 -0.07 -0.10 -0.55 8.53 7.93 1m8vG1 ASN 739 HA 0.04 0.17 0.68 -0.75 4.76 4.90 1m8vG1 ASN 739 HB2 0.06 -0.08 -0.01 -0.04 2.88 2.80 1m8vG1 ASN 739 HB3 0.02 0.10 -0.11 -0.04 2.79 2.76 1m8vG1 ASN 739 HD21 0.08 0.05 -0.03 -0.04 7.03 7.09 1m8vG1 ASN 739 HD22 0.10 -0.01 -0.05 -0.04 7.74 7.74 1m8vG1 VAL 740 H 0.01 0.47 0.29 -0.55 8.24 8.46 1m8vG1 VAL 740 HA 0.09 0.26 1.08 -0.75 4.13 4.80 1m8vG1 VAL 740 HB 0.03 0.06 0.01 -0.04 2.12 2.18 1m8vG1 VAL 740 HG13 0.04 0.05 -0.24 -0.04 0.97 0.79 1m8vG1 VAL 740 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.78 1m8vG1 VAL 741 H 0.04 0.72 0.27 -0.55 8.24 8.72 1m8vG1 VAL 741 HA -0.04 0.29 1.14 -0.75 4.13 4.77 1m8vG1 VAL 741 HB 0.00 -0.10 -0.02 -0.04 2.12 1.97 1m8vG1 VAL 741 HG13 -0.02 0.02 -0.20 -0.04 0.97 0.72 1m8vG1 VAL 741 HG23 -0.01 -0.01 -0.29 -0.04 0.95 0.59 1m8vG1 LEU 742 H -0.06 0.52 0.29 -0.55 8.37 8.57 1m8vG1 LEU 742 HA 0.00 0.41 0.95 -0.75 4.35 4.96 1m8vG1 LEU 742 HB2 -0.05 -0.08 -0.11 -0.04 1.64 1.36 1m8vG1 LEU 742 HB3 0.02 0.03 -0.21 -0.04 1.64 1.44 1m8vG1 LEU 742 HG -0.06 -0.04 -0.40 -0.04 1.64 1.10 1m8vG1 LEU 742 HD13 0.01 -0.01 -0.35 -0.04 0.93 0.54 1m8vG1 LEU 742 HD23 0.02 0.05 -0.40 -0.04 0.89 0.52 1m8vG1 ALA 743 H 0.02 0.48 0.26 -0.55 8.40 8.62 1m8vG1 ALA 743 HA 0.02 0.33 1.02 -0.75 4.34 4.96 1m8vG1 ALA 743 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 1m8vG1 ASP 744 H 0.05 0.46 0.36 -0.55 8.40 8.72 1m8vG1 ASP 744 HA 0.05 -0.02 0.41 -0.75 4.63 4.31 1m8vG1 ASP 744 HB2 0.03 0.11 -0.03 -0.04 2.71 2.78 1m8vG1 ASP 744 HB3 0.03 -0.01 0.21 -0.04 2.70 2.88 1m8vG1 ALA 745 H 0.12 0.65 0.10 -0.55 8.40 8.73 1m8vG1 ALA 745 HA 0.12 0.44 1.15 -0.75 4.34 5.30 1m8vG1 ALA 745 HB3 0.18 -0.07 -0.18 -0.04 1.41 1.30 1m8vG1 GLU 746 H 0.19 0.49 0.38 -0.55 8.60 9.11 1m8vG1 GLU 746 HA 0.10 0.22 1.09 -0.75 4.29 4.95 1m8vG1 GLU 746 HB2 0.00 0.04 0.00 -0.04 2.09 2.09 1m8vG1 GLU 746 HB3 0.01 0.01 0.05 -0.04 1.99 2.03 1m8vG1 GLU 746 HG2 0.06 0.05 -0.01 -0.04 2.34 2.41 1m8vG1 GLU 746 HG3 0.04 -0.05 0.03 -0.04 2.34 2.32 1m8vG1 MET 747 H -0.00 0.49 0.29 -0.55 8.47 8.69 1m8vG1 MET 747 HA -0.78 0.17 0.73 -0.75 4.52 3.89 1m8vG1 MET 747 HB2 -0.04 0.01 0.04 -0.04 2.15 2.12 1m8vG1 MET 747 HB3 -0.21 -0.15 0.13 -0.04 2.03 1.76 1m8vG1 MET 747 HG2 -0.58 -0.01 -0.11 -0.04 2.63 1.89 1m8vG1 MET 747 HG3 -1.11 0.04 0.01 -0.04 2.56 1.46 1m8vG1 MET 747 HE3 -0.03 0.00 -0.08 -0.04 2.10 1.95 1m8vG1 ILE 748 H -0.28 0.61 0.32 -0.55 8.25 8.35 1m8vG1 ILE 748 HA -0.08 0.36 0.95 -0.75 4.18 4.66 1m8vG1 ILE 748 HB -0.04 -0.03 0.04 -0.04 1.89 1.83 1m8vG1 ILE 748 HG12 -0.03 0.02 -0.36 -0.04 1.49 1.09 1m8vG1 ILE 748 HG13 -0.04 0.03 -0.64 -0.04 1.21 0.52 1m8vG1 ILE 748 HG23 -0.01 -0.03 -0.37 -0.04 0.93 0.48 1m8vG1 ILE 748 HD13 0.01 -0.01 -0.18 -0.04 0.88 0.66 1m8vG1 GLN 749 H -0.06 0.65 0.22 -0.55 8.47 8.74 1m8vG1 GLN 749 HA 0.04 0.10 0.88 -0.75 4.36 4.63 1m8vG1 GLN 749 HB2 -0.08 -0.05 0.03 -0.04 2.15 2.01 1m8vG1 GLN 749 HB3 -0.02 0.05 0.03 -0.04 2.02 2.04 1m8vG1 GLN 749 HG2 0.05 0.03 -0.02 -0.04 2.40 2.43 1m8vG1 GLN 749 HG3 0.14 -0.01 0.04 -0.04 2.39 2.53 1m8vG1 GLN 749 HE21 0.03 0.01 -0.02 -0.04 6.97 6.95 1m8vG1 GLN 749 HE22 0.05 0.02 -0.02 -0.04 7.69 7.70 1m8vG1 ASP 750 H 0.02 0.21 0.13 -0.55 8.40 8.21 1m8vG1 ASP 750 HA 0.01 0.06 0.32 -0.75 4.63 4.27 1m8vG1 ASP 750 HB2 -0.00 0.13 0.11 -0.04 2.71 2.91 1m8vG1 ASP 750 HB3 0.00 0.02 0.16 -0.04 2.70 2.85 1m8vG1 GLY 751 H 0.00 0.08 -0.33 -0.55 8.43 7.64 1m8vG1 GLY 751 HA2 -0.00 -0.00 0.19 -0.51 4.01 3.68 1m8vG1 GLY 751 HA3 -0.00 0.10 0.35 -0.51 4.01 3.95 1m8vG1 GLU 752 H -0.01 0.48 -0.66 -0.55 8.60 7.86 1m8vG1 GLU 752 HA -0.02 0.18 0.96 -0.75 4.29 4.65 1m8vG1 GLU 752 HB2 -0.02 0.07 -0.01 -0.04 2.09 2.09 1m8vG1 GLU 752 HB3 -0.02 -0.02 -0.01 -0.04 1.99 1.90 1m8vG1 GLU 752 HG2 -0.01 -0.01 -0.09 -0.04 2.34 2.18 1m8vG1 GLU 752 HG3 -0.01 0.13 -0.28 -0.04 2.34 2.14 1m8vG1 VAL 753 H -0.03 0.15 0.13 -0.55 8.24 7.94 1m8vG1 VAL 753 HA -0.06 0.33 0.74 -0.75 4.13 4.38 1m8vG1 VAL 753 HB -0.03 -0.02 0.17 -0.04 2.12 2.20 1m8vG1 VAL 753 HG13 -0.05 -0.01 -0.11 -0.04 0.97 0.76 1m8vG1 VAL 753 HG23 -0.02 0.01 -0.01 -0.04 0.95 0.89 1m8vG1 VAL 754 H -0.10 0.40 0.32 -0.55 8.24 8.30 1m8vG1 VAL 754 HA -0.07 0.21 0.84 -0.75 4.13 4.36 1m8vG1 VAL 754 HB -0.09 -0.00 0.10 -0.04 2.12 2.10 1m8vG1 VAL 754 HG13 -0.08 0.01 -0.04 -0.04 0.97 0.82 1m8vG1 VAL 754 HG23 -0.18 -0.01 -0.14 -0.04 0.95 0.58 1m8vG1 LYS 755 H -0.11 0.24 0.20 -0.55 8.42 8.19 1m8vG1 LYS 755 HA -0.16 0.14 0.50 -0.75 4.32 4.03 1m8vG1 LYS 755 HB2 -0.12 0.03 -0.40 -0.04 1.87 1.33 1m8vG1 LYS 755 HB3 -0.24 -0.08 -0.09 -0.04 1.79 1.35 1m8vG1 LYS 755 HG2 -0.53 0.04 0.07 -0.04 1.46 1.00 1m8vG1 LYS 755 HG3 -0.19 0.06 0.20 -0.04 1.46 1.49 1m8vG1 LYS 755 HD2 0.06 -0.05 -0.04 -0.04 1.69 1.63 1m8vG1 LYS 755 HD3 -0.05 0.00 0.03 -0.04 1.68 1.62 1m8vG1 LYS 755 HE2 -0.06 0.11 0.05 -0.04 2.99 3.05 1m8vG1 LYS 755 HE3 -0.06 -0.07 -0.12 -0.04 2.99 2.70 1m8vG1 ARG 756 H -0.35 0.24 0.20 -0.55 8.46 7.99 1m8vG1 ARG 756 HA -0.12 0.32 1.14 -0.75 4.34 4.93 1m8vG1 ARG 756 HB2 -0.12 -0.05 0.06 -0.04 1.90 1.75 1m8vG1 ARG 756 HB3 -0.07 0.01 -0.04 -0.04 1.80 1.66 1m8vG1 ARG 756 HG2 -0.03 0.11 -0.02 -0.04 1.67 1.68 1m8vG1 ARG 756 HG3 -0.07 -0.07 -0.29 -0.04 1.67 1.20 1m8vG1 ARG 756 HD2 -0.04 -0.02 -0.07 -0.04 3.22 3.05 1m8vG1 ARG 756 HD3 -0.03 -0.00 -0.07 -0.04 3.22 3.08 1m8vG1 TYR 757 H 0.11 0.87 0.26 -0.55 8.29 8.97 1m8vG1 TYR 757 HA 0.02 0.16 0.86 -0.75 4.56 4.84 1m8vG1 TYR 757 HB2 0.02 -0.05 -0.16 -0.04 3.06 2.83 1m8vG1 TYR 757 HB3 0.00 0.06 -0.10 -0.04 2.98 2.90 1m8vG1 TYR 757 HD2 0.11 0.01 -0.19 -0.04 7.15 7.04 1m8vG1 TYR 757 HE2 0.22 -0.01 -0.14 -0.04 6.85 6.88 1m8vG1 GLY 758 H 0.09 0.22 0.16 -0.55 8.43 8.36 1m8vG1 GLY 758 HA2 0.05 0.05 0.63 -0.51 4.01 4.22 1m8vG1 GLY 758 HA3 0.04 0.10 0.39 -0.51 4.01 4.03 1m8vG1 LYS 759 H 0.08 0.16 -0.04 -0.55 8.42 8.07 1m8vG1 LYS 759 HA 0.01 0.46 0.80 -0.75 4.32 4.84 1m8vG1 LYS 759 HB2 0.01 0.01 -0.18 -0.04 1.87 1.67 1m8vG1 LYS 759 HB3 0.01 -0.05 0.02 -0.04 1.79 1.73 1m8vG1 LYS 759 HG2 -0.02 -0.04 -0.14 -0.04 1.46 1.22 1m8vG1 LYS 759 HG3 -0.00 0.09 0.02 -0.04 1.46 1.52 1m8vG1 LYS 759 HD2 -0.00 -0.04 -0.07 -0.04 1.69 1.54 1m8vG1 LYS 759 HD3 -0.01 -0.01 -0.09 -0.04 1.68 1.53 1m8vG1 LYS 759 HE2 0.00 0.03 -0.04 -0.04 2.99 2.94 1m8vG1 LYS 759 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 1m8vG1 ILE 760 H -0.06 0.61 0.24 -0.55 8.25 8.49 1m8vG1 ILE 760 HA -0.13 0.12 0.76 -0.75 4.18 4.17 1m8vG1 ILE 760 HB -0.30 -0.01 -0.29 -0.04 1.89 1.24 1m8vG1 ILE 760 HG12 -0.40 0.05 -0.28 -0.04 1.49 0.82 1m8vG1 ILE 760 HG13 -0.38 0.02 0.03 -0.04 1.21 0.83 1m8vG1 ILE 760 HG23 -0.32 0.00 -0.18 -0.04 0.93 0.39 1m8vG1 ILE 760 HD13 -1.11 -0.01 -0.15 -0.04 0.88 -0.43 1m8vG1 VAL 761 H -0.13 0.19 0.12 -0.55 8.24 7.87 1m8vG1 VAL 761 HA -0.08 0.27 0.96 -0.75 4.13 4.52 1m8vG1 VAL 761 HB -0.06 -0.01 0.08 -0.04 2.12 2.09 1m8vG1 VAL 761 HG13 -0.03 -0.01 -0.24 -0.04 0.97 0.65 1m8vG1 VAL 761 HG23 -0.04 0.00 -0.13 -0.04 0.95 0.74 1m8vG1 ILE 762 H -0.08 0.73 0.25 -0.55 8.25 8.60 1m8vG1 ILE 762 HA -0.11 0.14 0.89 -0.75 4.18 4.36 1m8vG1 ILE 762 HB -0.09 0.01 0.07 -0.04 1.89 1.85 1m8vG1 ILE 762 HG12 -0.37 0.02 -0.19 -0.04 1.49 0.91 1m8vG1 ILE 762 HG13 -0.34 -0.05 -0.45 -0.04 1.21 0.33 1m8vG1 ILE 762 HG23 -0.02 0.00 -0.31 -0.04 0.93 0.56 1m8vG1 ILE 762 HD13 -0.46 0.00 -0.18 -0.04 0.88 0.20 1m8vG1 ARG 763 H -0.03 0.19 0.11 -0.55 8.46 8.17 1m8vG1 ARG 763 HA -0.01 0.02 0.45 -0.75 4.34 4.05 1m8vG1 ARG 763 HB2 -0.01 0.01 0.15 -0.04 1.90 2.00 1m8vG1 ARG 763 HB3 -0.02 -0.03 0.05 -0.04 1.80 1.75 1m8vG1 ARG 763 HG2 -0.02 0.02 0.01 -0.04 1.67 1.63 1m8vG1 ARG 763 HG3 -0.02 0.04 0.06 -0.04 1.67 1.70 1m8vG1 ARG 763 HD2 -0.02 0.05 0.01 -0.04 3.22 3.21 1m8vG1 ARG 763 HD3 -0.02 0.00 0.02 -0.04 3.22 3.18 1m8vG1 GLY 764 H 0.03 0.08 -0.01 -0.55 8.43 7.98 1m8vG1 GLY 764 HA2 0.02 0.15 0.25 -0.51 4.01 3.92 1m8vG1 GLY 764 HA3 0.04 0.20 0.05 -0.51 4.01 3.79 1m8vG1 ASP 765 H -0.00 -0.11 -0.70 -0.55 8.40 7.03 1m8vG1 ASP 765 HA -0.01 0.11 0.37 -0.75 4.63 4.35 1m8vG1 ASP 765 HB2 -0.03 -0.09 0.03 -0.04 2.71 2.58 1m8vG1 ASP 765 HB3 -0.01 -0.00 -0.04 -0.04 2.70 2.60 1m8vG1 ASN 766 H 0.01 0.47 -0.21 -0.55 8.53 8.25 1m8vG1 ASN 766 HA -0.00 0.15 0.63 -0.75 4.76 4.78 1m8vG1 ASN 766 HB2 0.03 0.05 -0.02 -0.04 2.88 2.89 1m8vG1 ASN 766 HB3 0.02 -0.10 0.13 -0.04 2.79 2.80 1m8vG1 ASN 766 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.95 1m8vG1 ASN 766 HD22 0.00 0.02 -0.02 -0.04 7.74 7.70 1m8vG1 VAL 767 H 0.01 0.42 -0.45 -0.55 8.24 7.68 1m8vG1 VAL 767 HA 0.03 0.05 0.67 -0.75 4.13 4.13 1m8vG1 VAL 767 HB 0.02 0.16 0.05 -0.04 2.12 2.31 1m8vG1 VAL 767 HG13 0.02 0.00 -0.26 -0.04 0.97 0.70 1m8vG1 VAL 767 HG23 0.03 -0.01 -0.15 -0.04 0.95 0.77 1m8vG1 LEU 768 H 0.02 0.65 0.41 -0.55 8.37 8.89 1m8vG1 LEU 768 HA -0.00 0.14 0.84 -0.75 4.35 4.57 1m8vG1 LEU 768 HB2 -0.01 -0.07 -0.18 -0.04 1.64 1.34 1m8vG1 LEU 768 HB3 0.00 0.12 0.01 -0.04 1.64 1.73 1m8vG1 LEU 768 HG -0.00 -0.03 -0.13 -0.04 1.64 1.44 1m8vG1 LEU 768 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.89 1m8vG1 LEU 768 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.74 1m8vG1 ALA 769 H 0.02 0.32 0.37 -0.55 8.40 8.56 1m8vG1 ALA 769 HA 0.01 0.14 0.55 -0.75 4.34 4.28 1m8vG1 ALA 769 HB3 0.01 0.03 -0.04 -0.04 1.41 1.36 1m8vG1 ILE 770 H 0.00 0.30 0.16 -0.55 8.25 8.17 1m8vG1 ILE 770 HA 0.02 0.37 1.03 -0.75 4.18 4.85 1m8vG1 ILE 770 HB -0.01 -0.01 0.08 -0.04 1.89 1.90 1m8vG1 ILE 770 HG12 0.02 -0.01 -0.05 -0.04 1.49 1.41 1m8vG1 ILE 770 HG13 0.01 -0.11 -0.67 -0.04 1.21 0.41 1m8vG1 ILE 770 HG23 -0.00 -0.01 -0.22 -0.04 0.93 0.66 1m8vG1 ILE 770 HD13 -0.00 0.01 -0.10 -0.04 0.88 0.74 1m8vG1 SER 771 H 0.02 0.59 0.32 -0.55 8.46 8.84 1m8vG1 SER 771 HA 0.00 0.28 1.11 -0.75 4.49 5.13 1m8vG1 SER 771 HB2 0.01 -0.04 -0.03 -0.04 3.95 3.85 1m8vG1 SER 771 HB3 0.01 -0.07 0.13 -0.04 3.93 3.97 1m8vG1 PRO 772 HA -0.00 0.08 0.52 -0.51 4.44 4.53 1m8vG1 PRO 772 HB2 -0.00 -0.00 0.06 -0.04 2.28 2.29 1m8vG1 PRO 772 HB3 -0.01 0.09 0.04 -0.04 2.02 2.10 1m8vG1 PRO 772 HG2 -0.01 0.04 0.03 -0.04 2.03 2.05 1m8vG1 PRO 772 HG3 -0.02 0.05 -0.04 -0.04 2.03 1.98 1m8vG1 PRO 772 HD2 -0.00 0.09 0.23 -0.04 3.68 3.95 1m8vG1 PRO 772 HD3 -0.01 0.30 0.24 -0.04 3.65 4.14 1m8vG1 THR 773 H 0.01 0.99 0.43 -0.55 8.28 9.16 1m8vG1 THR 773 HA 0.01 0.01 0.24 -0.75 4.39 3.90 1m8vG1 THR 773 HB 0.01 0.38 0.34 -0.04 4.32 5.01 1m8vG1 THR 773 HG23 0.01 -0.03 0.04 -0.04 1.22 1.20