============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 15 0.840 38.551 5.718 -9.665 -99.200 -91.000 TYR 17 0.840 43.393 16.422 -14.714 -99.200 -91.000 PHE 40 1.000 26.950 6.913 -8.620 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oo9A1 GLY 854 HA2 0.01 -0.09 0.18 -0.51 4.01 3.60 2oo9A1 GLY 854 HA3 0.01 -0.01 0.14 -0.51 4.01 3.64 2oo9A1 SER 855 H 0.01 0.01 0.10 -0.55 8.46 8.04 2oo9A1 SER 855 HA 0.01 0.29 0.84 -0.75 4.49 4.87 2oo9A1 SER 855 HB2 0.01 -0.01 0.19 -0.04 3.95 4.10 2oo9A1 SER 855 HB3 0.01 0.11 0.08 -0.04 3.93 4.10 2oo9A1 GLN 856 H 0.01 0.19 0.17 -0.55 8.47 8.29 2oo9A1 GLN 856 HA 0.01 0.16 0.50 -0.75 4.36 4.27 2oo9A1 GLN 856 HB2 0.01 0.07 0.15 -0.04 2.15 2.33 2oo9A1 GLN 856 HB3 0.01 -0.04 0.14 -0.04 2.02 2.09 2oo9A1 GLN 856 HG2 0.00 0.04 0.01 -0.04 2.40 2.41 2oo9A1 GLN 856 HG3 0.01 -0.01 -0.15 -0.04 2.39 2.20 2oo9A1 GLN 856 HE21 0.01 0.05 -0.01 -0.04 6.97 6.97 2oo9A1 GLN 856 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 2oo9A1 LEU 857 H 0.01 0.11 0.00 -0.55 8.37 7.94 2oo9A1 LEU 857 HA 0.01 0.11 0.41 -0.75 4.35 4.13 2oo9A1 LEU 857 HB2 0.01 -0.00 0.14 -0.04 1.64 1.74 2oo9A1 LEU 857 HB3 0.01 -0.00 0.02 -0.04 1.64 1.63 2oo9A1 LEU 857 HG -0.00 0.06 0.04 -0.04 1.64 1.70 2oo9A1 LEU 857 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 2oo9A1 LEU 857 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 2oo9A1 SER 858 H 0.02 0.03 -0.32 -0.55 8.46 7.64 2oo9A1 SER 858 HA 0.04 0.08 0.35 -0.75 4.49 4.20 2oo9A1 SER 858 HB2 0.03 0.08 0.04 -0.04 3.95 4.06 2oo9A1 SER 858 HB3 0.03 -0.00 0.06 -0.04 3.93 3.98 2oo9A1 SER 859 H 0.02 0.43 -0.14 -0.55 8.46 8.23 2oo9A1 SER 859 HA 0.02 0.04 0.56 -0.75 4.49 4.36 2oo9A1 SER 859 HB2 0.01 0.08 0.11 -0.04 3.95 4.12 2oo9A1 SER 859 HB3 0.01 0.16 0.21 -0.04 3.93 4.27 2oo9A1 GLU 860 H 0.02 0.54 -0.11 -0.55 8.60 8.50 2oo9A1 GLU 860 HA 0.02 0.03 0.44 -0.75 4.29 4.02 2oo9A1 GLU 860 HB2 0.01 0.12 0.12 -0.04 2.09 2.30 2oo9A1 GLU 860 HB3 0.01 -0.03 0.01 -0.04 1.99 1.93 2oo9A1 GLU 860 HG2 0.01 0.21 0.07 -0.04 2.34 2.59 2oo9A1 GLU 860 HG3 0.01 -0.10 -0.06 -0.04 2.34 2.15 2oo9A1 ILE 861 H 0.03 0.47 -0.11 -0.55 8.25 8.08 2oo9A1 ILE 861 HA 0.04 0.02 0.49 -0.75 4.18 3.97 2oo9A1 ILE 861 HB 0.06 0.04 0.14 -0.04 1.89 2.09 2oo9A1 ILE 861 HG12 -0.00 -0.03 -0.04 -0.04 1.49 1.38 2oo9A1 ILE 861 HG13 0.01 0.07 -0.00 -0.04 1.21 1.25 2oo9A1 ILE 861 HG23 0.13 -0.01 -0.12 -0.04 0.93 0.90 2oo9A1 ILE 861 HD13 0.03 -0.04 -0.11 -0.04 0.88 0.73 2oo9A1 GLU 862 H 0.04 0.53 -0.13 -0.55 8.60 8.49 2oo9A1 GLU 862 HA 0.06 0.00 0.42 -0.75 4.29 4.01 2oo9A1 GLU 862 HB2 0.03 0.09 0.18 -0.04 2.09 2.35 2oo9A1 GLU 862 HB3 0.03 -0.03 0.03 -0.04 1.99 1.98 2oo9A1 GLU 862 HG2 0.03 -0.04 0.04 -0.04 2.34 2.33 2oo9A1 GLU 862 HG3 0.04 0.07 0.06 -0.04 2.34 2.47 2oo9A1 ASN 863 H 0.04 0.35 -0.25 -0.55 8.53 8.13 2oo9A1 ASN 863 HA 0.04 0.05 0.43 -0.75 4.76 4.52 2oo9A1 ASN 863 HB2 0.03 -0.03 0.07 -0.04 2.88 2.91 2oo9A1 ASN 863 HB3 0.04 0.04 0.12 -0.04 2.79 2.95 2oo9A1 ASN 863 HD21 0.03 -0.03 -0.04 -0.04 7.03 6.95 2oo9A1 ASN 863 HD22 0.03 -0.01 0.00 -0.04 7.74 7.72 2oo9A1 LEU 864 H 0.07 0.44 -0.21 -0.55 8.37 8.12 2oo9A1 LEU 864 HA 0.20 0.00 0.31 -0.75 4.35 4.11 2oo9A1 LEU 864 HB2 0.08 0.12 0.16 -0.04 1.64 1.96 2oo9A1 LEU 864 HB3 0.16 -0.11 0.08 -0.04 1.64 1.73 2oo9A1 LEU 864 HG 0.05 0.10 0.04 -0.04 1.64 1.79 2oo9A1 LEU 864 HD13 -0.03 -0.03 -0.08 -0.04 0.93 0.75 2oo9A1 LEU 864 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 2oo9A1 SER 866 HA 0.01 -0.10 0.34 -0.75 4.49 3.98 2oo9A1 SER 866 HB2 0.02 0.16 0.03 -0.04 3.95 4.12 2oo9A1 SER 866 HB3 0.01 -0.10 -0.01 -0.04 3.93 3.79 2oo9A1 GLN 867 H 0.03 0.46 -1.27 -0.55 8.47 7.14 2oo9A1 GLN 867 HA -0.06 0.05 0.64 -0.75 4.36 4.23 2oo9A1 GLN 867 HB2 0.03 0.15 0.12 -0.04 2.15 2.42 2oo9A1 GLN 867 HB3 -0.14 -0.09 0.12 -0.04 2.02 1.87 2oo9A1 GLN 867 HG2 0.02 -0.06 -0.01 -0.04 2.40 2.30 2oo9A1 GLN 867 HG3 0.07 0.36 -0.01 -0.04 2.39 2.77 2oo9A1 GLN 867 HE21 0.11 -0.07 -0.07 -0.04 6.97 6.90 2oo9A1 GLN 867 HE22 0.09 0.05 -0.20 -0.04 7.69 7.59 2oo9A1 GLY 868 H -0.05 0.26 -0.05 -0.55 8.43 8.05 2oo9A1 GLY 868 HA2 -0.06 -0.03 0.23 -0.51 4.01 3.64 2oo9A1 GLY 868 HA3 -0.17 0.14 0.68 -0.51 4.01 4.15 2oo9A1 TYR 869 H -0.13 0.39 -0.07 -0.55 8.29 7.92 2oo9A1 TYR 869 HA 0.02 0.19 0.70 -0.75 4.56 4.72 2oo9A1 TYR 869 HB2 0.02 0.01 0.03 -0.04 3.06 3.08 2oo9A1 TYR 869 HB3 0.02 -0.08 -0.01 -0.04 2.98 2.86 2oo9A1 TYR 869 HD2 0.02 0.06 -0.04 -0.04 7.15 7.15 2oo9A1 TYR 869 HE2 0.01 0.13 -0.16 -0.04 6.85 6.79 2oo9A1 SER 870 H 0.15 0.15 0.20 -0.55 8.46 8.42 2oo9A1 SER 870 HA 0.10 0.15 0.43 -0.75 4.49 4.42 2oo9A1 SER 870 HB2 0.08 -0.03 0.14 -0.04 3.95 4.10 2oo9A1 SER 870 HB3 0.07 0.14 0.15 -0.04 3.93 4.25 2oo9A1 TYR 871 H 0.20 0.20 0.17 -0.55 8.29 8.31 2oo9A1 TYR 871 HA 0.03 0.15 0.47 -0.75 4.56 4.46 2oo9A1 TYR 871 HB2 0.02 0.11 0.13 -0.04 3.06 3.28 2oo9A1 TYR 871 HB3 0.02 -0.06 0.12 -0.04 2.98 3.02 2oo9A1 TYR 871 HD2 0.01 0.02 -0.08 -0.04 7.15 7.07 2oo9A1 TYR 871 HE2 0.01 0.01 -0.04 -0.04 6.85 6.79 2oo9A1 GLN 872 H 0.13 0.10 -0.11 -0.55 8.47 8.05 2oo9A1 GLN 872 HA -0.08 0.10 0.56 -0.75 4.36 4.18 2oo9A1 GLN 872 HB2 0.07 0.04 0.09 -0.04 2.15 2.31 2oo9A1 GLN 872 HB3 0.05 -0.02 0.08 -0.04 2.02 2.09 2oo9A1 GLN 872 HG2 0.00 0.03 -0.29 -0.04 2.40 2.10 2oo9A1 GLN 872 HG3 -0.00 -0.00 0.01 -0.04 2.39 2.35 2oo9A1 GLN 872 HE21 0.02 0.03 -0.00 -0.04 6.97 6.98 2oo9A1 GLN 872 HE22 0.03 -0.01 0.00 -0.04 7.69 7.67 2oo9A1 ASP 873 H 0.03 0.07 -0.22 -0.55 8.40 7.73 2oo9A1 ASP 873 HA -0.02 0.06 0.46 -0.75 4.63 4.38 2oo9A1 ASP 873 HB2 0.07 0.04 0.15 -0.04 2.71 2.92 2oo9A1 ASP 873 HB3 0.02 0.06 -0.01 -0.04 2.70 2.72 2oo9A1 ILE 874 H -0.05 0.46 -0.25 -0.55 8.25 7.86 2oo9A1 ILE 874 HA -0.10 0.05 0.36 -0.75 4.18 3.73 2oo9A1 ILE 874 HB -0.11 0.07 0.16 -0.04 1.89 1.97 2oo9A1 ILE 874 HG12 -0.01 -0.02 -0.02 -0.04 1.49 1.39 2oo9A1 ILE 874 HG13 0.04 0.01 -0.10 -0.04 1.21 1.13 2oo9A1 ILE 874 HG23 -0.06 -0.01 -0.10 -0.04 0.93 0.72 2oo9A1 ILE 874 HD13 0.12 0.01 -0.13 -0.04 0.88 0.84 2oo9A1 GLN 875 H -0.28 0.63 -0.03 -0.55 8.47 8.24 2oo9A1 GLN 875 HA -0.17 0.01 0.46 -0.75 4.36 3.91 2oo9A1 GLN 875 HB2 -0.18 0.07 0.11 -0.04 2.15 2.10 2oo9A1 GLN 875 HB3 -0.16 -0.05 0.01 -0.04 2.02 1.79 2oo9A1 GLN 875 HG2 -0.75 0.16 0.14 -0.04 2.40 1.91 2oo9A1 GLN 875 HG3 -0.61 -0.06 -0.01 -0.04 2.39 1.67 2oo9A1 GLN 875 HE21 -0.10 -0.02 -0.03 -0.04 6.97 6.78 2oo9A1 GLN 875 HE22 -0.33 -0.00 -0.05 -0.04 7.69 7.26 2oo9A1 LYS 876 H -0.09 0.59 -0.19 -0.55 8.42 8.17 2oo9A1 LYS 876 HA -0.06 -0.01 0.27 -0.75 4.32 3.77 2oo9A1 LYS 876 HB2 -0.05 0.13 0.14 -0.04 1.87 2.05 2oo9A1 LYS 876 HB3 -0.05 -0.04 -0.10 -0.04 1.79 1.57 2oo9A1 LYS 876 HG2 -0.04 -0.06 0.04 -0.04 1.46 1.36 2oo9A1 LYS 876 HG3 -0.04 0.13 -0.01 -0.04 1.46 1.51 2oo9A1 LYS 876 HD2 -0.04 0.00 -0.03 -0.04 1.69 1.59 2oo9A1 LYS 876 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.57 2oo9A1 LYS 876 HE2 -0.01 -0.06 -0.11 -0.04 2.99 2.77 2oo9A1 LYS 876 HE3 -0.02 0.04 -0.03 -0.04 2.99 2.93 2oo9A1 ALA 877 H -0.07 0.56 -0.23 -0.55 8.40 8.11 2oo9A1 ALA 877 HA -0.06 -0.01 0.46 -0.75 4.34 3.98 2oo9A1 ALA 877 HB3 -0.08 0.02 0.11 -0.04 1.41 1.43 2oo9A1 LEU 878 H -0.07 0.65 -0.07 -0.55 8.37 8.32 2oo9A1 LEU 878 HA -0.04 0.06 0.34 -0.75 4.35 3.95 2oo9A1 LEU 878 HB2 -0.06 0.10 0.13 -0.04 1.64 1.76 2oo9A1 LEU 878 HB3 -0.04 -0.10 -0.03 -0.04 1.64 1.43 2oo9A1 LEU 878 HG -0.06 0.06 -0.01 -0.04 1.64 1.59 2oo9A1 LEU 878 HD13 -0.05 -0.02 -0.10 -0.04 0.93 0.72 2oo9A1 LEU 878 HD23 -0.03 -0.00 -0.13 -0.04 0.89 0.69 2oo9A1 VAL 879 H -0.05 0.54 -0.20 -0.55 8.24 7.97 2oo9A1 VAL 879 HA -0.03 -0.02 0.44 -0.75 4.13 3.76 2oo9A1 VAL 879 HB -0.04 0.12 0.18 -0.04 2.12 2.34 2oo9A1 VAL 879 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.80 2oo9A1 VAL 879 HG23 -0.04 0.02 0.02 -0.04 0.95 0.92 2oo9A1 ILE 880 H -0.04 0.62 0.01 -0.55 8.25 8.28 2oo9A1 ILE 880 HA -0.03 -0.01 0.36 -0.75 4.18 3.74 2oo9A1 ILE 880 HB -0.05 0.08 0.18 -0.04 1.89 2.06 2oo9A1 ILE 880 HG12 -0.05 -0.06 0.06 -0.04 1.49 1.39 2oo9A1 ILE 880 HG13 -0.05 0.14 0.15 -0.04 1.21 1.42 2oo9A1 ILE 880 HG23 -0.05 -0.02 -0.05 -0.04 0.93 0.77 2oo9A1 ILE 880 HD13 -0.07 -0.03 -0.05 -0.04 0.88 0.69 2oo9A1 ALA 881 H -0.04 0.61 -0.19 -0.55 8.40 8.23 2oo9A1 ALA 881 HA -0.02 0.05 0.47 -0.75 4.34 4.08 2oo9A1 ALA 881 HB3 -0.03 -0.02 0.14 -0.04 1.41 1.46 2oo9A1 GLN 882 H -0.02 0.55 -0.61 -0.55 8.47 7.84 2oo9A1 GLN 882 HA -0.02 0.03 0.34 -0.75 4.36 3.96 2oo9A1 GLN 882 HB2 -0.01 0.05 0.05 -0.04 2.15 2.20 2oo9A1 GLN 882 HB3 -0.01 -0.08 0.17 -0.04 2.02 2.06 2oo9A1 GLN 882 HG2 -0.02 -0.01 0.05 -0.04 2.40 2.38 2oo9A1 GLN 882 HG3 -0.02 0.19 -0.13 -0.04 2.39 2.40 2oo9A1 GLN 882 HE21 -0.01 -0.06 0.01 -0.04 6.97 6.86 2oo9A1 GLN 882 HE22 -0.01 0.04 0.02 -0.04 7.69 7.70 2oo9A1 ASN 883 H -0.02 0.71 -0.06 -0.55 8.53 8.61 2oo9A1 ASN 883 HA -0.02 0.02 0.18 -0.75 4.76 4.18 2oo9A1 ASN 883 HB2 -0.01 0.11 -0.16 -0.04 2.88 2.78 2oo9A1 ASN 883 HB3 -0.01 -0.10 0.19 -0.04 2.79 2.83 2oo9A1 ASN 883 HD21 -0.02 -0.03 -0.05 -0.04 7.03 6.89 2oo9A1 ASN 883 HD22 -0.02 -0.05 0.01 -0.04 7.74 7.64 2oo9A1 ASN 884 H -0.02 0.59 -0.50 -0.55 8.53 8.06 2oo9A1 ASN 884 HA -0.01 -0.03 0.74 -0.75 4.76 4.70 2oo9A1 ASN 884 HB2 -0.01 0.04 0.11 -0.04 2.88 2.98 2oo9A1 ASN 884 HB3 -0.01 0.23 0.21 -0.04 2.79 3.18 2oo9A1 ASN 884 HD21 -0.00 -0.06 0.00 -0.04 7.03 6.93 2oo9A1 ASN 884 HD22 -0.01 0.07 0.04 -0.04 7.74 7.80 2oo9A1 ILE 885 H -0.01 0.15 0.13 -0.55 8.25 7.97 2oo9A1 ILE 885 HA -0.02 0.09 0.28 -0.75 4.18 3.78 2oo9A1 ILE 885 HB -0.01 -0.05 0.09 -0.04 1.89 1.88 2oo9A1 ILE 885 HG12 -0.01 -0.00 -0.02 -0.04 1.49 1.42 2oo9A1 ILE 885 HG13 -0.01 0.17 0.03 -0.04 1.21 1.37 2oo9A1 ILE 885 HG23 -0.01 0.00 -0.14 -0.04 0.93 0.74 2oo9A1 ILE 885 HD13 -0.00 -0.02 -0.00 -0.04 0.88 0.81 2oo9A1 GLU 886 H -0.01 0.07 -0.11 -0.55 8.60 8.01 2oo9A1 GLU 886 HA -0.01 0.08 0.33 -0.75 4.29 3.94 2oo9A1 GLU 886 HB2 -0.00 0.01 0.07 -0.04 2.09 2.12 2oo9A1 GLU 886 HB3 -0.00 0.02 0.07 -0.04 1.99 2.03 2oo9A1 GLU 886 HG2 -0.00 0.02 0.05 -0.04 2.34 2.37 2oo9A1 GLU 886 HG3 -0.00 0.00 0.07 -0.04 2.34 2.37 2oo9A1 ALA 888 HA -0.04 -0.06 0.25 -0.75 4.34 3.73 2oo9A1 ALA 888 HB3 -0.05 0.00 -0.13 -0.04 1.41 1.20 2oo9A1 LYS 889 H -0.04 0.71 -0.59 -0.55 8.42 7.95 2oo9A1 LYS 889 HA -0.11 -0.01 0.56 -0.75 4.32 4.01 2oo9A1 LYS 889 HB2 -0.02 0.11 0.13 -0.04 1.87 2.05 2oo9A1 LYS 889 HB3 -0.02 -0.05 0.04 -0.04 1.79 1.71 2oo9A1 LYS 889 HG2 -0.03 -0.05 0.00 -0.04 1.46 1.35 2oo9A1 LYS 889 HG3 -0.02 0.23 0.01 -0.04 1.46 1.63 2oo9A1 LYS 889 HD2 -0.00 -0.03 -0.05 -0.04 1.69 1.56 2oo9A1 LYS 889 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 2oo9A1 LYS 889 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 2oo9A1 LYS 889 HE3 -0.00 -0.02 -0.10 -0.04 2.99 2.83 2oo9A1 ASN 890 H -0.02 0.51 0.25 -0.55 8.53 8.73 2oo9A1 ASN 890 HA -0.00 0.05 0.51 -0.75 4.76 4.56 2oo9A1 ASN 890 HB2 0.01 0.01 0.01 -0.04 2.88 2.87 2oo9A1 ASN 890 HB3 0.02 -0.02 -0.03 -0.04 2.79 2.72 2oo9A1 ASN 890 HD21 0.00 -0.05 0.00 -0.04 7.03 6.94 2oo9A1 ASN 890 HD22 0.01 -0.02 -0.04 -0.04 7.74 7.65 2oo9A1 ILE 891 H 0.00 0.17 -0.20 -0.55 8.25 7.67 2oo9A1 ILE 891 HA 0.20 0.04 0.34 -0.75 4.18 4.01 2oo9A1 ILE 891 HB -0.03 0.19 0.14 -0.04 1.89 2.15 2oo9A1 ILE 891 HG12 0.01 -0.02 -0.00 -0.04 1.49 1.44 2oo9A1 ILE 891 HG13 0.01 -0.03 0.01 -0.04 1.21 1.16 2oo9A1 ILE 891 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.71 2oo9A1 ILE 891 HD13 -0.04 0.02 0.03 -0.04 0.88 0.85 2oo9A1 LEU 892 H -0.11 0.57 -0.16 -0.55 8.37 8.12 2oo9A1 LEU 892 HA -0.15 -0.05 0.41 -0.75 4.35 3.81 2oo9A1 LEU 892 HB2 -0.48 0.08 0.18 -0.04 1.64 1.38 2oo9A1 LEU 892 HB3 -1.44 -0.02 0.00 -0.04 1.64 0.13 2oo9A1 LEU 892 HG -0.20 0.15 0.05 -0.04 1.64 1.60 2oo9A1 LEU 892 HD13 -0.30 -0.02 -0.08 -0.04 0.93 0.49 2oo9A1 LEU 892 HD23 -0.19 -0.01 -0.18 -0.04 0.89 0.46 2oo9A1 ARG 893 H -0.09 0.71 -0.02 -0.55 8.46 8.51 2oo9A1 ARG 893 HA 0.15 0.02 0.32 -0.75 4.34 4.08 2oo9A1 ARG 893 HB2 0.01 0.07 0.14 -0.04 1.90 2.08 2oo9A1 ARG 893 HB3 -0.00 0.02 0.10 -0.04 1.80 1.87 2oo9A1 ARG 893 HG2 0.03 0.01 -0.06 -0.04 1.67 1.60 2oo9A1 ARG 893 HG3 0.08 -0.02 0.04 -0.04 1.67 1.72 2oo9A1 ARG 893 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.13 2oo9A1 ARG 893 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.14 2oo9A1 GLU 894 H -0.01 0.47 -0.25 -0.55 8.60 8.27 2oo9A1 GLU 894 HA -0.15 0.07 0.51 -0.75 4.29 3.97 2oo9A1 GLU 894 HB2 -0.11 0.08 0.08 -0.04 2.09 2.09 2oo9A1 GLU 894 HB3 -0.57 -0.07 0.02 -0.04 1.99 1.33 2oo9A1 GLU 894 HG2 -0.05 0.05 0.03 -0.04 2.34 2.33 2oo9A1 GLU 894 HG3 -0.09 -0.08 -0.01 -0.04 2.34 2.12 2oo9A1 PHE 895 H 0.10 0.38 -0.11 -0.55 8.34 8.16 2oo9A1 PHE 895 HA 0.02 0.17 1.00 -0.75 4.62 5.05 2oo9A1 PHE 895 HB2 -0.01 0.16 0.05 -0.04 3.15 3.31 2oo9A1 PHE 895 HB3 0.00 -0.11 0.05 -0.04 3.06 2.96 2oo9A1 PHE 895 HD2 -0.01 0.02 0.02 -0.04 7.28 7.27 2oo9A1 PHE 895 HE2 -0.00 -0.04 -0.04 -0.04 7.38 7.25 2oo9A1 PHE 895 HZ -0.00 -0.04 -0.04 -0.04 7.32 7.20 2oo9A1 ALA 896 H 0.13 0.70 0.20 -0.55 8.40 8.88 2oo9A1 ALA 896 HA 0.13 0.06 0.79 -0.75 4.34 4.56 2oo9A1 ALA 896 HB3 0.12 -0.02 0.11 -0.04 1.41 1.58 2oo9A1 ALA 897 H 0.11 0.02 0.18 -0.55 8.40 8.17 2oo9A1 ALA 897 HA 0.06 0.13 0.63 -0.75 4.34 4.41 2oo9A1 ALA 897 HB3 0.05 -0.01 0.07 -0.04 1.41 1.48 2oo9A1 ALA 898 H -0.03 0.21 0.11 -0.55 8.40 8.14 2oo9A1 ALA 898 HA -0.14 0.24 0.61 -0.75 4.34 4.30 2oo9A1 ALA 898 HB3 -0.47 0.06 -0.04 -0.04 1.41 0.92 2oo9A1 SER 899 H -0.05 0.52 0.11 -0.55 8.46 8.48 2oo9A1 SER 899 HA -0.04 0.19 0.42 -0.75 4.49 4.30 2oo9A1 SER 899 HB2 -0.01 -0.00 0.08 -0.04 3.95 3.97 2oo9A1 SER 899 HB3 -0.01 -0.02 -0.06 -0.04 3.93 3.80