============================================================================= 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. PHE 18 1.000 11.062 -2.895 18.560 -99.200 -91.000 TYR 24 0.840 23.068 12.513 26.711 -99.200 -91.000 HIS 28 0.900 8.531 12.589 25.039 -99.200 -91.000 TYR 34 0.840 11.522 4.107 28.768 -99.200 -91.000 PHE 39 1.000 4.441 0.029 14.372 -99.200 -91.000 HIS 69 0.900 14.364 8.178 18.752 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fneA1 MET 1954 HA -0.00 0.02 0.20 -0.75 4.52 3.99 2fneA1 PRO 1955 HA -0.00 0.20 0.54 -0.51 4.44 4.66 2fneA1 PRO 1955 HB2 0.01 -0.02 -0.05 -0.04 2.28 2.18 2fneA1 PRO 1955 HB3 0.01 0.01 0.02 -0.04 2.02 2.01 2fneA1 PRO 1955 HG2 0.00 -0.00 0.11 -0.04 2.03 2.10 2fneA1 PRO 1955 HG3 0.01 0.03 0.07 -0.04 2.03 2.09 2fneA1 PRO 1955 HD2 0.00 0.06 0.15 -0.04 3.68 3.85 2fneA1 PRO 1955 HD3 0.00 0.18 0.18 -0.04 3.65 3.96 2fneA1 GLN 1956 H -0.00 0.71 0.39 -0.55 8.47 9.03 2fneA1 GLN 1956 HA -0.00 0.17 1.11 -0.75 4.36 4.88 2fneA1 GLN 1956 HB2 -0.01 -0.02 0.05 -0.04 2.15 2.14 2fneA1 GLN 1956 HB3 -0.01 0.07 -0.13 -0.04 2.02 1.92 2fneA1 GLN 1956 HG2 -0.01 0.00 -0.07 -0.04 2.40 2.28 2fneA1 GLN 1956 HG3 -0.01 -0.08 -0.34 -0.04 2.39 1.93 2fneA1 GLN 1956 HE21 -0.01 -0.03 -0.06 -0.04 6.97 6.84 2fneA1 GLN 1956 HE22 -0.01 -0.00 -0.11 -0.04 7.69 7.52 2fneA1 CYS 1957 H -0.01 0.17 0.20 -0.55 8.50 8.31 2fneA1 CYS 1957 HA -0.01 0.28 0.94 -0.75 4.58 5.04 2fneA1 CYS 1957 HB2 -0.01 -0.02 0.13 -0.04 2.97 3.03 2fneA1 CYS 1957 HB3 -0.01 -0.01 0.13 -0.04 2.97 3.04 2fneA1 LYS 1958 H -0.02 0.70 0.44 -0.55 8.42 8.98 2fneA1 LYS 1958 HA -0.01 0.17 0.85 -0.75 4.32 4.57 2fneA1 LYS 1958 HB2 -0.02 -0.06 -0.02 -0.04 1.87 1.72 2fneA1 LYS 1958 HB3 -0.02 0.02 -0.10 -0.04 1.79 1.65 2fneA1 LYS 1958 HG2 -0.01 0.04 -0.11 -0.04 1.46 1.34 2fneA1 LYS 1958 HG3 -0.02 0.00 -0.33 -0.04 1.46 1.07 2fneA1 LYS 1958 HD2 -0.03 -0.06 -0.14 -0.04 1.69 1.42 2fneA1 LYS 1958 HD3 -0.02 0.01 -0.11 -0.04 1.68 1.51 2fneA1 LYS 1958 HE2 -0.02 -0.00 -0.09 -0.04 2.99 2.84 2fneA1 LYS 1958 HE3 -0.02 -0.02 -0.14 -0.04 2.99 2.77 2fneA1 SER 1959 H -0.01 0.24 0.14 -0.55 8.46 8.29 2fneA1 SER 1959 HA -0.01 0.31 1.06 -0.75 4.49 5.10 2fneA1 SER 1959 HB2 -0.01 -0.00 0.12 -0.04 3.95 4.02 2fneA1 SER 1959 HB3 -0.00 -0.01 -0.06 -0.04 3.93 3.81 2fneA1 ILE 1960 H -0.01 0.69 0.26 -0.55 8.25 8.64 2fneA1 ILE 1960 HA -0.01 0.17 0.87 -0.75 4.18 4.46 2fneA1 ILE 1960 HB -0.04 -0.02 0.07 -0.04 1.89 1.86 2fneA1 ILE 1960 HG12 -0.03 0.08 -0.15 -0.04 1.49 1.35 2fneA1 ILE 1960 HG13 -0.03 -0.07 -0.48 -0.04 1.21 0.58 2fneA1 ILE 1960 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.70 2fneA1 ILE 1960 HD13 -0.07 -0.01 -0.22 -0.04 0.88 0.54 2fneA1 THR 1961 H 0.00 0.25 0.16 -0.55 8.28 8.15 2fneA1 THR 1961 HA 0.02 0.32 1.09 -0.75 4.39 5.06 2fneA1 THR 1961 HB 0.01 0.01 0.11 -0.04 4.32 4.40 2fneA1 THR 1961 HG23 0.01 -0.00 -0.24 -0.04 1.22 0.95 2fneA1 LEU 1962 H 0.03 0.78 0.39 -0.55 8.37 9.03 2fneA1 LEU 1962 HA 0.03 0.19 0.94 -0.75 4.35 4.76 2fneA1 LEU 1962 HB2 0.08 -0.00 0.01 -0.04 1.64 1.69 2fneA1 LEU 1962 HB3 0.07 0.03 -0.12 -0.04 1.64 1.58 2fneA1 LEU 1962 HG 0.04 -0.05 -0.37 -0.04 1.64 1.22 2fneA1 LEU 1962 HD13 0.15 -0.00 -0.09 -0.04 0.93 0.95 2fneA1 LEU 1962 HD23 0.04 0.05 -0.20 -0.04 0.89 0.73 2fneA1 GLU 1963 H 0.03 0.21 0.11 -0.55 8.60 8.40 2fneA1 GLU 1963 HA 0.02 0.10 0.83 -0.75 4.29 4.49 2fneA1 GLU 1963 HB2 0.02 0.00 0.10 -0.04 2.09 2.17 2fneA1 GLU 1963 HB3 0.02 0.08 0.02 -0.04 1.99 2.07 2fneA1 GLU 1963 HG2 0.02 -0.06 -0.10 -0.04 2.34 2.15 2fneA1 GLU 1963 HG3 0.01 0.03 -0.00 -0.04 2.34 2.34 2fneA1 ARG 1964 H 0.02 0.18 0.01 -0.55 8.46 8.12 2fneA1 ARG 1964 HA 0.03 -0.03 0.26 -0.75 4.34 3.84 2fneA1 ARG 1964 HB2 0.01 -0.04 0.08 -0.04 1.90 1.92 2fneA1 ARG 1964 HB3 0.01 0.16 -0.02 -0.04 1.80 1.91 2fneA1 ARG 1964 HG2 0.00 -0.16 -0.07 -0.04 1.67 1.40 2fneA1 ARG 1964 HG3 0.02 -0.00 -0.01 -0.04 1.67 1.63 2fneA1 ARG 1964 HD2 0.00 -0.07 0.03 -0.04 3.22 3.14 2fneA1 ARG 1964 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 2fneA1 GLY 1965 H 0.03 0.42 0.25 -0.55 8.43 8.57 2fneA1 GLY 1965 HA2 0.01 0.20 0.77 -0.51 4.01 4.48 2fneA1 GLY 1965 HA3 0.02 -0.03 0.43 -0.51 4.01 3.92 2fneA1 PRO 1966 HA -0.00 0.17 0.61 -0.51 4.44 4.71 2fneA1 PRO 1966 HB2 -0.01 0.04 0.03 -0.04 2.28 2.30 2fneA1 PRO 1966 HB3 -0.00 0.05 0.11 -0.04 2.02 2.14 2fneA1 PRO 1966 HG2 -0.00 0.03 0.07 -0.04 2.03 2.08 2fneA1 PRO 1966 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 2fneA1 PRO 1966 HD2 0.01 0.07 0.24 -0.04 3.68 3.96 2fneA1 PRO 1966 HD3 0.01 0.18 0.19 -0.04 3.65 3.98 2fneA1 ASP 1967 H 0.00 0.10 -0.15 -0.55 8.40 7.80 2fneA1 ASP 1967 HA -0.02 0.23 0.73 -0.75 4.63 4.81 2fneA1 ASP 1967 HB2 0.00 -0.03 0.01 -0.04 2.71 2.66 2fneA1 ASP 1967 HB3 -0.04 -0.02 0.14 -0.04 2.70 2.74 2fneA1 GLY 1968 H -0.00 0.33 -0.53 -0.55 8.43 7.68 2fneA1 GLY 1968 HA2 -0.01 0.18 0.26 -0.51 4.01 3.93 2fneA1 GLY 1968 HA3 -0.03 0.09 0.59 -0.51 4.01 4.15 2fneA1 LEU 1969 H -0.08 0.24 0.18 -0.55 8.37 8.17 2fneA1 LEU 1969 HA 0.07 0.11 0.42 -0.75 4.35 4.19 2fneA1 LEU 1969 HB2 -0.30 0.01 0.06 -0.04 1.64 1.37 2fneA1 LEU 1969 HB3 0.26 -0.01 0.02 -0.04 1.64 1.86 2fneA1 LEU 1969 HG -0.03 -0.00 0.05 -0.04 1.64 1.62 2fneA1 LEU 1969 HD13 0.03 0.04 -0.01 -0.04 0.93 0.95 2fneA1 LEU 1969 HD23 0.07 0.02 -0.09 -0.04 0.89 0.85 2fneA1 GLY 1970 H 0.01 0.21 -0.12 -0.55 8.43 7.98 2fneA1 GLY 1970 HA2 0.24 0.16 0.21 -0.51 4.01 4.11 2fneA1 GLY 1970 HA3 0.19 -0.12 0.54 -0.51 4.01 4.11 2fneA1 PHE 1971 H -0.16 0.20 0.09 -0.55 8.34 7.92 2fneA1 PHE 1971 HA -0.42 0.14 0.66 -0.75 4.62 4.24 2fneA1 PHE 1971 HB2 -0.15 0.12 0.09 -0.04 3.15 3.17 2fneA1 PHE 1971 HB3 -0.09 0.01 -0.12 -0.04 3.06 2.82 2fneA1 PHE 1971 HD2 -0.01 0.08 -0.43 -0.04 7.28 6.88 2fneA1 PHE 1971 HE2 -0.00 0.02 -0.19 -0.04 7.38 7.16 2fneA1 PHE 1971 HZ -0.01 0.03 -0.13 -0.04 7.32 7.17 2fneA1 SER 1972 H -0.11 0.50 0.34 -0.55 8.46 8.64 2fneA1 SER 1972 HA 0.06 0.24 1.05 -0.75 4.49 5.08 2fneA1 SER 1972 HB2 0.14 0.11 0.10 -0.04 3.95 4.26 2fneA1 SER 1972 HB3 0.27 0.04 0.04 -0.04 3.93 4.24 2fneA1 ILE 1973 H 0.11 0.23 0.21 -0.55 8.25 8.25 2fneA1 ILE 1973 HA 0.17 0.26 1.12 -0.75 4.18 4.98 2fneA1 ILE 1973 HB 0.08 0.11 0.01 -0.04 1.89 2.05 2fneA1 ILE 1973 HG12 -0.04 -0.04 -0.00 -0.04 1.49 1.37 2fneA1 ILE 1973 HG13 -0.07 0.00 -0.09 -0.04 1.21 1.01 2fneA1 ILE 1973 HG23 0.25 -0.01 -0.31 -0.04 0.93 0.82 2fneA1 ILE 1973 HD13 -0.18 0.01 -0.15 -0.04 0.88 0.52 2fneA1 VAL 1974 H 0.18 0.59 0.33 -0.55 8.24 8.80 2fneA1 VAL 1974 HA 0.33 0.15 0.63 -0.75 4.13 4.48 2fneA1 VAL 1974 HB 0.19 -0.06 0.17 -0.04 2.12 2.38 2fneA1 VAL 1974 HG13 0.13 -0.01 -0.10 -0.04 0.97 0.95 2fneA1 VAL 1974 HG23 0.13 0.02 -0.10 -0.04 0.95 0.95 2fneA1 GLY 1975 H 0.25 0.07 0.17 -0.55 8.43 8.38 2fneA1 GLY 1975 HA2 0.20 -0.02 0.30 -0.51 4.01 3.98 2fneA1 GLY 1975 HA3 0.16 0.38 0.63 -0.51 4.01 4.67 2fneA1 GLY 1976 H 0.08 0.39 -0.05 -0.55 8.43 8.31 2fneA1 GLY 1976 HA2 0.08 0.16 0.29 -0.51 4.01 4.03 2fneA1 GLY 1976 HA3 0.15 -0.02 0.86 -0.51 4.01 4.48 2fneA1 TYR 1977 H 0.19 0.73 0.18 -0.55 8.29 8.84 2fneA1 TYR 1977 HA 0.03 -0.06 0.70 -0.75 4.56 4.47 2fneA1 TYR 1977 HB2 0.01 0.13 -0.06 -0.04 3.06 3.10 2fneA1 TYR 1977 HB3 0.02 -0.11 -0.09 -0.04 2.98 2.76 2fneA1 TYR 1977 HD2 0.01 -0.06 -0.02 -0.04 7.15 7.05 2fneA1 TYR 1977 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.81 2fneA1 GLY 1978 H -0.29 0.10 0.16 -0.55 8.43 7.86 2fneA1 GLY 1978 HA2 -0.27 0.01 0.24 -0.51 4.01 3.48 2fneA1 GLY 1978 HA3 -0.27 0.04 0.31 -0.51 4.01 3.58 2fneA1 SER 1979 H -0.01 0.37 -0.25 -0.55 8.46 8.02 2fneA1 SER 1979 HA -0.01 0.06 0.40 -0.75 4.49 4.18 2fneA1 SER 1979 HB2 0.06 -0.03 0.04 -0.04 3.95 3.98 2fneA1 SER 1979 HB3 0.09 0.15 -0.24 -0.04 3.93 3.89 2fneA1 PRO 1980 HA -0.10 0.13 0.49 -0.51 4.44 4.45 2fneA1 PRO 1980 HB2 -0.34 0.00 0.01 -0.04 2.28 1.91 2fneA1 PRO 1980 HB3 -0.17 0.05 0.11 -0.04 2.02 1.97 2fneA1 PRO 1980 HG2 -0.14 0.03 0.11 -0.04 2.03 1.98 2fneA1 PRO 1980 HG3 -0.10 0.07 0.12 -0.04 2.03 2.07 2fneA1 PRO 1980 HD2 -0.08 0.04 0.23 -0.04 3.68 3.83 2fneA1 PRO 1980 HD3 -0.08 0.14 0.22 -0.04 3.65 3.89 2fneA1 HIS 1981 H 0.01 0.02 -0.33 -0.55 8.41 7.57 2fneA1 HIS 1981 HA 0.00 0.17 0.66 -0.75 4.63 4.71 2fneA1 HIS 1981 HB2 0.04 -0.04 -0.01 -0.04 3.26 3.21 2fneA1 HIS 1981 HB3 0.03 0.03 0.07 -0.04 3.20 3.28 2fneA1 HIS 1981 HD2 0.00 0.04 -0.00 -0.04 6.97 6.96 2fneA1 HIS 1981 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 2fneA1 GLY 1982 H 0.02 0.52 -0.35 -0.55 8.43 8.07 2fneA1 GLY 1982 HA2 -0.01 0.04 0.22 -0.51 4.01 3.75 2fneA1 GLY 1982 HA3 0.04 0.18 0.75 -0.51 4.01 4.47 2fneA1 ASP 1983 H 0.01 0.20 0.11 -0.55 8.40 8.18 2fneA1 ASP 1983 HA -0.00 -0.09 0.90 -0.75 4.63 4.69 2fneA1 ASP 1983 HB2 0.06 0.04 0.24 -0.04 2.71 3.01 2fneA1 ASP 1983 HB3 0.17 0.04 0.10 -0.04 2.70 2.97 2fneA1 LEU 1984 H 0.08 0.61 0.12 -0.55 8.37 8.64 2fneA1 LEU 1984 HA 0.09 0.22 0.84 -0.75 4.35 4.75 2fneA1 LEU 1984 HB2 0.13 -0.18 0.09 -0.04 1.64 1.63 2fneA1 LEU 1984 HB3 0.19 0.14 0.02 -0.04 1.64 1.96 2fneA1 LEU 1984 HG 0.13 -0.02 -0.55 -0.04 1.64 1.15 2fneA1 LEU 1984 HD13 0.19 -0.01 -0.11 -0.04 0.93 0.96 2fneA1 LEU 1984 HD23 0.13 0.07 -0.20 -0.04 0.89 0.85 2fneA1 PRO 1985 HA -0.10 0.09 0.57 -0.51 4.44 4.49 2fneA1 PRO 1985 HB2 -0.59 0.10 -0.09 -0.04 2.28 1.66 2fneA1 PRO 1985 HB3 -0.18 0.02 0.09 -0.04 2.02 1.91 2fneA1 PRO 1985 HG2 -0.30 0.07 -0.03 -0.04 2.03 1.74 2fneA1 PRO 1985 HG3 -0.06 0.05 0.03 -0.04 2.03 2.02 2fneA1 PRO 1985 HD2 0.11 0.11 0.17 -0.04 3.68 4.03 2fneA1 PRO 1985 HD3 0.04 0.18 0.11 -0.04 3.65 3.94 2fneA1 ILE 1986 H -0.21 0.19 0.12 -0.55 8.25 7.81 2fneA1 ILE 1986 HA -0.07 0.25 0.73 -0.75 4.18 4.33 2fneA1 ILE 1986 HB -0.07 0.06 0.20 -0.04 1.89 2.03 2fneA1 ILE 1986 HG12 -0.05 -0.05 -0.04 -0.04 1.49 1.31 2fneA1 ILE 1986 HG13 -0.04 -0.00 -0.03 -0.04 1.21 1.10 2fneA1 ILE 1986 HG23 -0.00 -0.00 -0.16 -0.04 0.93 0.73 2fneA1 ILE 1986 HD13 -0.02 0.01 -0.36 -0.04 0.88 0.47 2fneA1 TYR 1987 H 0.08 0.64 0.31 -0.55 8.29 8.76 2fneA1 TYR 1987 HA -0.00 0.31 0.99 -0.75 4.56 5.10 2fneA1 TYR 1987 HB2 0.02 -0.09 -0.02 -0.04 3.06 2.92 2fneA1 TYR 1987 HB3 -0.01 0.07 -0.13 -0.04 2.98 2.87 2fneA1 TYR 1987 HD2 -0.00 0.09 -0.23 -0.04 7.15 6.97 2fneA1 TYR 1987 HE2 0.00 -0.01 -0.08 -0.04 6.85 6.72 2fneA1 VAL 1988 H 0.07 0.71 0.21 -0.55 8.24 8.69 2fneA1 VAL 1988 HA 0.12 0.15 0.71 -0.75 4.13 4.36 2fneA1 VAL 1988 HB -0.07 0.06 0.09 -0.04 2.12 2.16 2fneA1 VAL 1988 HG13 -0.11 -0.02 -0.48 -0.04 0.97 0.31 2fneA1 VAL 1988 HG23 -0.32 0.00 -0.11 -0.04 0.95 0.48 2fneA1 LYS 1989 H 0.09 0.67 0.28 -0.55 8.42 8.90 2fneA1 LYS 1989 HA 0.01 0.14 0.79 -0.75 4.32 4.51 2fneA1 LYS 1989 HB2 0.07 -0.01 -0.13 -0.04 1.87 1.77 2fneA1 LYS 1989 HB3 0.05 -0.08 -0.06 -0.04 1.79 1.66 2fneA1 LYS 1989 HG2 0.01 -0.00 -0.35 -0.04 1.46 1.08 2fneA1 LYS 1989 HG3 0.01 0.01 -0.05 -0.04 1.46 1.39 2fneA1 LYS 1989 HD2 0.06 -0.00 -0.08 -0.04 1.69 1.63 2fneA1 LYS 1989 HD3 0.07 -0.01 -0.10 -0.04 1.68 1.60 2fneA1 LYS 1989 HE2 0.04 -0.01 -0.09 -0.04 2.99 2.90 2fneA1 LYS 1989 HE3 0.02 0.01 -0.06 -0.04 2.99 2.92 2fneA1 THR 1990 H -0.07 0.13 0.17 -0.55 8.28 7.96 2fneA1 THR 1990 HA -0.12 0.25 0.95 -0.75 4.39 4.72 2fneA1 THR 1990 HB -0.39 -0.08 0.02 -0.04 4.32 3.82 2fneA1 THR 1990 HG23 -0.20 0.01 -0.25 -0.04 1.22 0.74 2fneA1 VAL 1991 H -0.14 0.24 0.04 -0.55 8.24 7.83 2fneA1 VAL 1991 HA -0.14 0.15 0.91 -0.75 4.13 4.30 2fneA1 VAL 1991 HB -0.06 0.02 0.06 -0.04 2.12 2.10 2fneA1 VAL 1991 HG13 0.00 0.04 -0.29 -0.04 0.97 0.69 2fneA1 VAL 1991 HG23 -0.11 0.04 -0.40 -0.04 0.95 0.44 2fneA1 PHE 1992 H -0.12 0.51 0.14 -0.55 8.34 8.32 2fneA1 PHE 1992 HA 0.04 0.04 0.38 -0.75 4.62 4.32 2fneA1 PHE 1992 HB2 0.04 -0.06 0.03 -0.04 3.15 3.12 2fneA1 PHE 1992 HB3 0.03 0.11 -0.05 -0.04 3.06 3.10 2fneA1 PHE 1992 HD2 0.03 -0.05 -0.25 -0.04 7.28 6.97 2fneA1 PHE 1992 HE2 0.02 0.04 -0.22 -0.04 7.38 7.17 2fneA1 PHE 1992 HZ 0.03 -0.00 -0.10 -0.04 7.32 7.21 2fneA1 ALA 1993 H 0.17 0.11 0.17 -0.55 8.40 8.30 2fneA1 ALA 1993 HA 0.07 0.04 0.44 -0.75 4.34 4.13 2fneA1 ALA 1993 HB3 0.06 0.02 0.12 -0.04 1.41 1.57 2fneA1 LYS 1994 H 0.05 0.14 0.16 -0.55 8.42 8.22 2fneA1 LYS 1994 HA 0.04 0.03 0.35 -0.75 4.32 3.99 2fneA1 GLY 1995 H 0.11 0.45 -0.42 -0.55 8.43 8.03 2fneA1 GLY 1995 HA2 0.07 0.14 0.60 -0.51 4.01 4.31 2fneA1 GLY 1995 HA3 0.13 -0.01 0.32 -0.51 4.01 3.94 2fneA1 ALA 1996 H 0.09 0.17 0.02 -0.55 8.40 8.13 2fneA1 ALA 1996 HA 0.05 0.10 0.28 -0.75 4.34 4.02 2fneA1 ALA 1996 HB3 0.06 0.03 0.14 -0.04 1.41 1.60 2fneA1 ALA 1997 H 0.14 0.44 0.13 -0.55 8.40 8.57 2fneA1 ALA 1997 HA 0.06 0.01 0.36 -0.75 4.34 4.01 2fneA1 ALA 1997 HB3 0.17 0.03 -0.06 -0.04 1.41 1.51 2fneA1 SER 1998 H 0.08 0.09 -0.44 -0.55 8.46 7.65 2fneA1 SER 1998 HA 0.02 0.10 0.34 -0.75 4.49 4.20 2fneA1 SER 1998 HB2 0.06 0.06 -0.23 -0.04 3.95 3.79 2fneA1 SER 1998 HB3 0.07 0.00 0.02 -0.04 3.93 3.98 2fneA1 GLU 1999 H 0.04 0.52 -0.12 -0.55 8.60 8.49 2fneA1 GLU 1999 HA 0.02 0.02 0.35 -0.75 4.29 3.92 2fneA1 GLU 1999 HB2 0.03 0.06 0.11 -0.04 2.09 2.25 2fneA1 GLU 1999 HB3 0.02 -0.03 0.00 -0.04 1.99 1.95 2fneA1 GLU 1999 HG2 0.04 0.08 -0.10 -0.04 2.34 2.31 2fneA1 GLU 1999 HG3 0.03 -0.02 -0.05 -0.04 2.34 2.25 2fneA1 ASP 2000 H 0.03 0.42 -0.25 -0.55 8.40 8.05 2fneA1 ASP 2000 HA 0.01 0.05 0.49 -0.75 4.63 4.43 2fneA1 ASP 2000 HB2 0.02 0.02 0.14 -0.04 2.71 2.85 2fneA1 ASP 2000 HB3 0.01 0.03 0.14 -0.04 2.70 2.84 2fneA1 GLY 2001 H 0.00 0.34 -0.22 -0.55 8.43 8.00 2fneA1 GLY 2001 HA2 -0.00 0.10 0.26 -0.51 4.01 3.85 2fneA1 GLY 2001 HA3 -0.00 0.08 0.23 -0.51 4.01 3.80 2fneA1 ARG 2002 H -0.02 -0.02 -0.25 -0.55 8.46 7.63 2fneA1 ARG 2002 HA -0.02 0.22 0.77 -0.75 4.34 4.55 2fneA1 ARG 2002 HB2 -0.03 -0.10 0.03 -0.04 1.90 1.76 2fneA1 ARG 2002 HB3 -0.03 -0.04 -0.08 -0.04 1.80 1.60 2fneA1 ARG 2002 HG2 -0.02 0.02 -0.05 -0.04 1.67 1.59 2fneA1 ARG 2002 HG3 -0.01 0.14 -0.14 -0.04 1.67 1.62 2fneA1 ARG 2002 HD2 -0.02 -0.04 -0.03 -0.04 3.22 3.09 2fneA1 ARG 2002 HD3 -0.01 0.01 0.00 -0.04 3.22 3.18 2fneA1 LEU 2003 H -0.06 0.01 0.01 -0.55 8.37 7.79 2fneA1 LEU 2003 HA -0.11 0.03 0.23 -0.75 4.35 3.74 2fneA1 LEU 2003 HB2 -0.17 -0.03 0.02 -0.04 1.64 1.42 2fneA1 LEU 2003 HB3 -0.17 -0.01 -0.08 -0.04 1.64 1.35 2fneA1 LEU 2003 HG -0.34 0.03 -0.19 -0.04 1.64 1.10 2fneA1 LEU 2003 HD13 -0.27 0.00 -0.11 -0.04 0.93 0.51 2fneA1 LEU 2003 HD23 -1.02 -0.01 -0.17 -0.04 0.89 -0.35 2fneA1 LYS 2004 H -0.11 0.15 0.14 -0.55 8.42 8.05 2fneA1 LYS 2004 HA -0.08 0.09 0.64 -0.75 4.32 4.22 2fneA1 LYS 2004 HB2 -0.04 -0.04 0.10 -0.04 1.87 1.84 2fneA1 LYS 2004 HB3 -0.05 0.20 -0.26 -0.04 1.79 1.64 2fneA1 LYS 2004 HG2 -0.05 -0.09 -0.00 -0.04 1.46 1.28 2fneA1 LYS 2004 HG3 -0.04 0.08 -0.17 -0.04 1.46 1.29 2fneA1 LYS 2004 HD2 -0.03 -0.08 0.02 -0.04 1.69 1.56 2fneA1 LYS 2004 HD3 -0.03 0.07 -0.06 -0.04 1.68 1.62 2fneA1 LYS 2004 HE2 -0.03 -0.11 -0.02 -0.04 2.99 2.80 2fneA1 LYS 2004 HE3 -0.03 -0.07 0.02 -0.04 2.99 2.87 2fneA1 ARG 2005 H -0.06 0.13 0.07 -0.55 8.46 8.05 2fneA1 ARG 2005 HA -0.05 0.09 0.26 -0.75 4.34 3.89 2fneA1 ARG 2005 HB2 -0.05 0.10 0.12 -0.04 1.90 2.04 2fneA1 ARG 2005 HB3 -0.04 -0.07 0.15 -0.04 1.80 1.80 2fneA1 ARG 2005 HG2 -0.05 -0.05 -0.28 -0.04 1.67 1.25 2fneA1 ARG 2005 HG3 -0.04 0.07 0.13 -0.04 1.67 1.80 2fneA1 ARG 2005 HD2 -0.04 -0.07 0.02 -0.04 3.22 3.09 2fneA1 ARG 2005 HD3 -0.04 -0.05 -0.01 -0.04 3.22 3.08 2fneA1 GLY 2006 H -0.01 0.72 0.31 -0.55 8.43 8.91 2fneA1 GLY 2006 HA2 -0.09 -0.03 0.37 -0.51 4.01 3.75 2fneA1 GLY 2006 HA3 -0.05 0.14 0.76 -0.51 4.01 4.34 2fneA1 ASP 2007 H -0.02 0.49 -0.18 -0.55 8.40 8.14 2fneA1 ASP 2007 HA 0.02 0.16 0.63 -0.75 4.63 4.70 2fneA1 ASP 2007 HB2 -0.09 -0.08 0.09 -0.04 2.71 2.59 2fneA1 ASP 2007 HB3 -0.06 -0.03 -0.08 -0.04 2.70 2.49 2fneA1 GLN 2008 H 0.04 0.55 0.38 -0.55 8.47 8.89 2fneA1 GLN 2008 HA -0.06 0.31 1.00 -0.75 4.36 4.85 2fneA1 GLN 2008 HB2 0.08 0.07 0.07 -0.04 2.15 2.33 2fneA1 GLN 2008 HB3 0.00 -0.10 0.24 -0.04 2.02 2.12 2fneA1 GLN 2008 HG2 -0.11 -0.01 -0.38 -0.04 2.40 1.86 2fneA1 GLN 2008 HG3 -0.36 0.03 -0.05 -0.04 2.39 1.97 2fneA1 GLN 2008 HE21 -0.05 0.00 -0.03 -0.04 6.97 6.85 2fneA1 GLN 2008 HE22 -0.09 0.00 -0.06 -0.04 7.69 7.49 2fneA1 ILE 2009 H -0.07 0.57 0.21 -0.55 8.25 8.40 2fneA1 ILE 2009 HA -0.04 0.09 0.64 -0.75 4.18 4.11 2fneA1 ILE 2009 HB -0.01 -0.02 0.11 -0.04 1.89 1.93 2fneA1 ILE 2009 HG12 -0.08 0.00 -0.18 -0.04 1.49 1.20 2fneA1 ILE 2009 HG13 -0.03 0.02 -0.17 -0.04 1.21 0.99 2fneA1 ILE 2009 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.75 2fneA1 ILE 2009 HD13 0.13 -0.00 -0.17 -0.04 0.88 0.80 2fneA1 ILE 2010 H -0.03 0.62 0.49 -0.55 8.25 8.78 2fneA1 ILE 2010 HA -0.04 0.07 0.67 -0.75 4.18 4.13 2fneA1 ILE 2010 HB -0.02 0.07 -0.06 -0.04 1.89 1.85 2fneA1 ILE 2010 HG12 -0.02 0.03 -0.06 -0.04 1.49 1.40 2fneA1 ILE 2010 HG13 -0.02 0.00 -0.13 -0.04 1.21 1.02 2fneA1 ILE 2010 HG23 -0.02 -0.02 -0.18 -0.04 0.93 0.68 2fneA1 ILE 2010 HD13 -0.03 0.00 -0.12 -0.04 0.88 0.69 2fneA1 ALA 2011 H -0.01 0.42 0.30 -0.55 8.40 8.55 2fneA1 ALA 2011 HA -0.01 0.21 0.49 -0.75 4.34 4.28 2fneA1 ALA 2011 HB3 -0.01 -0.02 -0.25 -0.04 1.41 1.10 2fneA1 VAL 2012 H 0.00 0.71 0.11 -0.55 8.24 8.52 2fneA1 VAL 2012 HA 0.02 0.18 0.97 -0.75 4.13 4.55 2fneA1 VAL 2012 HB 0.01 0.04 0.08 -0.04 2.12 2.21 2fneA1 VAL 2012 HG13 0.03 0.02 -0.14 -0.04 0.97 0.83 2fneA1 VAL 2012 HG23 0.03 -0.01 -0.25 -0.04 0.95 0.68 2fneA1 ASN 2013 H 0.01 0.74 0.27 -0.55 8.53 9.01 2fneA1 ASN 2013 HA 0.01 0.02 0.40 -0.75 4.76 4.43 2fneA1 ASN 2013 HB2 0.01 0.11 -0.09 -0.04 2.88 2.86 2fneA1 ASN 2013 HB3 0.00 0.01 0.27 -0.04 2.79 3.04 2fneA1 ASN 2013 HD21 0.01 0.40 0.03 -0.04 7.03 7.43 2fneA1 ASN 2013 HD22 0.01 -0.05 0.01 -0.04 7.74 7.67 2fneA1 GLY 2014 H 0.00 0.05 -0.35 -0.55 8.43 7.58 2fneA1 GLY 2014 HA2 -0.00 -0.03 0.20 -0.51 4.01 3.67 2fneA1 GLY 2014 HA3 -0.00 0.14 0.30 -0.51 4.01 3.94 2fneA1 GLN 2015 H -0.00 0.50 -0.60 -0.55 8.47 7.82 2fneA1 GLN 2015 HA -0.01 0.10 0.78 -0.75 4.36 4.48 2fneA1 GLN 2015 HB2 -0.00 0.16 0.18 -0.04 2.15 2.45 2fneA1 GLN 2015 HB3 -0.00 0.01 -0.00 -0.04 2.02 1.98 2fneA1 GLN 2015 HG2 -0.00 0.09 -0.04 -0.04 2.40 2.41 2fneA1 GLN 2015 HG3 -0.00 -0.01 0.03 -0.04 2.39 2.37 2fneA1 GLN 2015 HE21 -0.00 -0.04 0.01 -0.04 6.97 6.90 2fneA1 GLN 2015 HE22 -0.00 0.04 -0.09 -0.04 7.69 7.60 2fneA1 SER 2016 H -0.01 0.17 0.18 -0.55 8.46 8.25 2fneA1 SER 2016 HA -0.01 0.12 0.50 -0.75 4.49 4.34 2fneA1 SER 2016 HB2 -0.01 0.05 0.14 -0.04 3.95 4.09 2fneA1 SER 2016 HB3 -0.02 0.02 0.16 -0.04 3.93 4.06 2fneA1 LEU 2017 H -0.02 0.66 0.22 -0.55 8.37 8.68 2fneA1 LEU 2017 HA -0.02 0.18 0.77 -0.75 4.35 4.54 2fneA1 LEU 2017 HB2 -0.03 0.16 0.07 -0.04 1.64 1.80 2fneA1 LEU 2017 HB3 -0.03 -0.10 0.16 -0.04 1.64 1.63 2fneA1 LEU 2017 HG -0.01 -0.05 -0.31 -0.04 1.64 1.23 2fneA1 LEU 2017 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.82 2fneA1 LEU 2017 HD23 -0.01 0.01 -0.19 -0.04 0.89 0.66 2fneA1 GLU 2018 H -0.02 0.06 -0.27 -0.55 8.60 7.82 2fneA1 GLU 2018 HA -0.03 -0.02 0.26 -0.75 4.29 3.74 2fneA1 GLU 2018 HB2 -0.02 0.01 0.11 -0.04 2.09 2.14 2fneA1 GLU 2018 HB3 -0.03 0.02 0.09 -0.04 1.99 2.03 2fneA1 GLU 2018 HG2 -0.04 0.04 -0.28 -0.04 2.34 2.02 2fneA1 GLU 2018 HG3 -0.03 -0.02 0.01 -0.04 2.34 2.26 2fneA1 GLY 2019 H -0.03 0.09 0.20 -0.55 8.43 8.14 2fneA1 GLY 2019 HA2 -0.03 -0.02 0.33 -0.51 4.01 3.78 2fneA1 GLY 2019 HA3 -0.10 0.04 0.27 -0.51 4.01 3.71 2fneA1 VAL 2020 H -0.01 0.42 -0.29 -0.55 8.24 7.81 2fneA1 VAL 2020 HA -0.01 0.07 0.32 -0.75 4.13 3.75 2fneA1 VAL 2020 HB 0.01 -0.13 0.04 -0.04 2.12 2.00 2fneA1 VAL 2020 HG13 -0.02 0.03 -0.13 -0.04 0.97 0.81 2fneA1 VAL 2020 HG23 -0.01 0.06 -0.08 -0.04 0.95 0.88 2fneA1 THR 2021 H 0.06 0.09 0.21 -0.55 8.28 8.09 2fneA1 THR 2021 HA 0.16 0.25 0.72 -0.75 4.39 4.77 2fneA1 THR 2021 HB 0.11 0.04 0.17 -0.04 4.32 4.60 2fneA1 THR 2021 HG23 0.16 0.06 0.09 -0.04 1.22 1.49 2fneA1 HIS 2022 H 0.18 0.28 0.16 -0.55 8.41 8.49 2fneA1 HIS 2022 HA 0.04 0.15 0.41 -0.75 4.63 4.48 2fneA1 HIS 2022 HB2 0.04 0.16 0.21 -0.04 3.26 3.63 2fneA1 HIS 2022 HB3 0.03 -0.09 0.12 -0.04 3.20 3.21 2fneA1 HIS 2022 HD2 0.03 -0.03 -0.16 -0.04 6.97 6.76 2fneA1 HIS 2022 HE1 0.07 0.21 -0.14 -0.04 7.75 7.84 2fneA1 GLU 2023 H 0.14 0.13 -0.11 -0.55 8.60 8.21 2fneA1 GLU 2023 HA 0.07 0.09 0.37 -0.75 4.29 4.06 2fneA1 GLU 2023 HB2 0.06 -0.02 0.06 -0.04 2.09 2.15 2fneA1 GLU 2023 HB3 0.05 0.06 0.02 -0.04 1.99 2.07 2fneA1 GLU 2023 HG2 0.06 0.06 0.03 -0.04 2.34 2.44 2fneA1 GLU 2023 HG3 0.10 0.03 0.02 -0.04 2.34 2.46 2fneA1 GLU 2024 H 0.04 0.03 -0.34 -0.55 8.60 7.78 2fneA1 GLU 2024 HA 0.01 0.08 0.44 -0.75 4.29 4.07 2fneA1 GLU 2024 HB2 0.02 -0.00 0.15 -0.04 2.09 2.22 2fneA1 GLU 2024 HB3 0.00 0.08 -0.03 -0.04 1.99 2.00 2fneA1 GLU 2024 HG2 0.01 0.07 0.04 -0.04 2.34 2.42 2fneA1 GLU 2024 HG3 0.03 -0.06 0.02 -0.04 2.34 2.29 2fneA1 ALA 2025 H -0.03 0.54 -0.20 -0.55 8.40 8.17 2fneA1 ALA 2025 HA -0.03 0.03 0.42 -0.75 4.34 4.01 2fneA1 ALA 2025 HB3 -0.08 0.04 0.03 -0.04 1.41 1.36 2fneA1 VAL 2026 H -0.10 0.51 -0.14 -0.55 8.24 7.96 2fneA1 VAL 2026 HA -0.08 -0.00 0.31 -0.75 4.13 3.60 2fneA1 VAL 2026 HB -0.03 0.08 0.13 -0.04 2.12 2.26 2fneA1 VAL 2026 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.80 2fneA1 VAL 2026 HG23 -0.17 0.04 0.00 -0.04 0.95 0.79 2fneA1 ALA 2027 H -0.02 0.50 -0.19 -0.55 8.40 8.15 2fneA1 ALA 2027 HA -0.01 0.02 0.41 -0.75 4.34 4.00 2fneA1 ALA 2027 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 2fneA1 ILE 2028 H -0.02 0.50 -0.15 -0.55 8.25 8.03 2fneA1 ILE 2028 HA -0.01 0.01 0.37 -0.75 4.18 3.81 2fneA1 ILE 2028 HB -0.01 0.06 0.15 -0.04 1.89 2.05 2fneA1 ILE 2028 HG12 -0.01 -0.04 0.00 -0.04 1.49 1.41 2fneA1 ILE 2028 HG13 -0.01 0.07 0.07 -0.04 1.21 1.30 2fneA1 ILE 2028 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.77 2fneA1 ILE 2028 HD13 -0.01 -0.02 -0.09 -0.04 0.88 0.72 2fneA1 LEU 2029 H -0.02 0.65 -0.08 -0.55 8.37 8.37 2fneA1 LEU 2029 HA 0.01 -0.01 0.38 -0.75 4.35 3.97 2fneA1 LEU 2029 HB2 -0.05 0.10 0.13 -0.04 1.64 1.77 2fneA1 LEU 2029 HB3 -0.07 -0.09 -0.04 -0.04 1.64 1.39 2fneA1 LEU 2029 HG 0.01 0.04 0.00 -0.04 1.64 1.65 2fneA1 LEU 2029 HD13 0.02 -0.03 -0.17 -0.04 0.93 0.71 2fneA1 LEU 2029 HD23 0.12 -0.02 -0.06 -0.04 0.89 0.88 2fneA1 LYS 2030 H -0.03 0.57 -0.18 -0.55 8.42 8.23 2fneA1 LYS 2030 HA -0.03 0.06 0.68 -0.75 4.32 4.27 2fneA1 LYS 2030 HB2 -0.02 0.05 0.07 -0.04 1.87 1.93 2fneA1 LYS 2030 HB3 -0.02 -0.06 0.09 -0.04 1.79 1.75 2fneA1 LYS 2030 HG2 -0.06 -0.09 -0.07 -0.04 1.46 1.19 2fneA1 LYS 2030 HG3 -0.05 0.18 0.07 -0.04 1.46 1.62 2fneA1 LYS 2030 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.61 2fneA1 LYS 2030 HD3 -0.04 -0.06 0.00 -0.04 1.68 1.54 2fneA1 LYS 2030 HE2 -0.02 -0.00 -0.08 -0.04 2.99 2.85 2fneA1 LYS 2030 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.92 2fneA1 ARG 2031 H -0.01 0.39 -0.14 -0.55 8.46 8.14 2fneA1 ARG 2031 HA -0.01 0.14 0.80 -0.75 4.34 4.53 2fneA1 ARG 2031 HB2 -0.00 -0.08 0.09 -0.04 1.90 1.86 2fneA1 ARG 2031 HB3 -0.01 0.04 0.07 -0.04 1.80 1.86 2fneA1 ARG 2031 HG2 -0.00 0.11 0.01 -0.04 1.67 1.75 2fneA1 ARG 2031 HG3 -0.00 -0.04 -0.43 -0.04 1.67 1.16 2fneA1 ARG 2031 HD2 -0.00 -0.04 -0.06 -0.04 3.22 3.07 2fneA1 ARG 2031 HD3 -0.00 -0.04 -0.03 -0.04 3.22 3.10 2fneA1 THR 2032 H -0.00 0.27 -0.14 -0.55 8.28 7.86 2fneA1 THR 2032 HA 0.00 -0.06 0.35 -0.75 4.39 3.93 2fneA1 THR 2032 HB 0.01 -0.02 -0.06 -0.04 4.32 4.21 2fneA1 THR 2032 HG23 0.00 0.12 0.07 -0.04 1.22 1.38 2fneA1 LYS 2033 H 0.00 0.04 0.20 -0.55 8.42 8.11 2fneA1 LYS 2033 HA 0.00 0.07 0.24 -0.75 4.32 3.88 2fneA1 GLY 2034 H 0.00 0.09 0.17 -0.55 8.43 8.14 2fneA1 GLY 2034 HA2 0.01 -0.02 0.33 -0.51 4.01 3.82 2fneA1 GLY 2034 HA3 0.01 0.02 0.41 -0.51 4.01 3.94 2fneA1 THR 2035 H 0.01 0.04 0.17 -0.55 8.28 7.95 2fneA1 THR 2035 HA 0.02 0.07 0.52 -0.75 4.39 4.24 2fneA1 THR 2035 HB 0.01 -0.00 0.09 -0.04 4.32 4.38 2fneA1 THR 2035 HG23 0.01 -0.01 -0.19 -0.04 1.22 0.99 2fneA1 VAL 2036 H 0.03 0.62 0.35 -0.55 8.24 8.68 2fneA1 VAL 2036 HA 0.02 0.18 0.74 -0.75 4.13 4.32 2fneA1 VAL 2036 HB 0.05 -0.10 0.18 -0.04 2.12 2.21 2fneA1 VAL 2036 HG13 0.05 -0.02 -0.14 -0.04 0.97 0.82 2fneA1 VAL 2036 HG23 0.03 0.06 -0.08 -0.04 0.95 0.92 2fneA1 THR 2037 H 0.02 0.20 0.17 -0.55 8.28 8.12 2fneA1 THR 2037 HA 0.01 0.25 0.97 -0.75 4.39 4.88 2fneA1 THR 2037 HB 0.01 -0.09 0.14 -0.04 4.32 4.34 2fneA1 THR 2037 HG23 0.00 -0.01 -0.30 -0.04 1.22 0.88 2fneA1 LEU 2038 H 0.01 0.95 0.34 -0.55 8.37 9.12 2fneA1 LEU 2038 HA 0.01 0.23 0.86 -0.75 4.35 4.70 2fneA1 LEU 2038 HB2 -0.02 -0.03 0.15 -0.04 1.64 1.70 2fneA1 LEU 2038 HB3 -0.02 0.01 -0.07 -0.04 1.64 1.52 2fneA1 LEU 2038 HG 0.06 0.03 -0.11 -0.04 1.64 1.58 2fneA1 LEU 2038 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.79 2fneA1 LEU 2038 HD23 0.10 0.00 -0.09 -0.04 0.89 0.86 2fneA1 MET 2039 H -0.00 0.47 0.32 -0.55 8.47 8.71 2fneA1 MET 2039 HA -0.01 0.31 1.01 -0.75 4.52 5.07 2fneA1 MET 2039 HB2 -0.01 0.01 0.03 -0.04 2.15 2.15 2fneA1 MET 2039 HB3 -0.01 -0.14 0.17 -0.04 2.03 2.01 2fneA1 MET 2039 HG2 -0.01 -0.06 -0.24 -0.04 2.63 2.27 2fneA1 MET 2039 HG3 -0.01 0.10 -0.00 -0.04 2.56 2.61 2fneA1 MET 2039 HE3 -0.01 -0.01 -0.07 -0.04 2.10 1.97 2fneA1 VAL 2040 H -0.02 0.73 0.39 -0.55 8.24 8.79 2fneA1 VAL 2040 HA -0.03 0.16 1.13 -0.75 4.13 4.63 2fneA1 VAL 2040 HB -0.05 0.06 -0.09 -0.04 2.12 2.01 2fneA1 VAL 2040 HG13 -0.07 -0.01 -0.35 -0.04 0.97 0.50 2fneA1 VAL 2040 HG23 -0.05 0.00 -0.19 -0.04 0.95 0.67 2fneA1 LEU 2041 H -0.01 0.58 0.35 -0.55 8.37 8.74 2fneA1 LEU 2041 HA -0.01 0.21 0.91 -0.75 4.35 4.71 2fneA1 LEU 2041 HB2 0.01 -0.04 0.21 -0.04 1.64 1.78 2fneA1 LEU 2041 HB3 0.01 0.04 -0.05 -0.04 1.64 1.60 2fneA1 LEU 2041 HG -0.01 -0.04 -0.06 -0.04 1.64 1.49 2fneA1 LEU 2041 HD13 0.00 0.00 -0.05 -0.04 0.93 0.85 2fneA1 LEU 2041 HD23 -0.00 0.01 -0.12 -0.04 0.89 0.74 2fneA1 SER 2042 H -0.00 0.81 0.32 -0.55 8.46 9.04 2fneA1 SER 2042 HA -0.00 0.12 0.88 -0.75 4.49 4.74 2fneA1 SER 2042 HB2 -0.02 -0.10 -0.21 -0.04 3.95 3.57 2fneA1 SER 2042 HB3 -0.02 0.04 -0.00 -0.04 3.93 3.91 2fneA1 SER 2043 H -0.01 0.19 0.13 -0.55 8.46 8.22 2fneA1 SER 2043 HA -0.01 0.14 0.81 -0.75 4.49 4.68 2fneA1 SER 2043 HB2 -0.01 -0.19 0.09 -0.04 3.95 3.80 2fneA1 SER 2043 HB3 -0.01 0.02 0.04 -0.04 3.93 3.94 2fneA1 ASP 2044 H -0.01 0.19 0.10 -0.55 8.40 8.14 2fneA1 ASP 2044 HA -0.01 0.00 0.53 -0.75 4.63 4.39 2fneA1 ASP 2044 HB2 -0.01 0.00 -0.02 -0.04 2.71 2.64 2fneA1 ASP 2044 HB3 -0.01 0.00 0.12 -0.04 2.70 2.77 2fneA1 GLU 2045 H -0.01 -0.00 -0.14 -0.55 8.60 7.90 2fneA1 GLU 2045 HA -0.01 0.13 0.46 -0.75 4.29 4.11 2fneA1 GLU 2045 HB2 -0.02 0.03 0.03 -0.04 2.09 2.09 2fneA1 GLU 2045 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 2fneA1 GLU 2045 HG2 -0.02 -0.06 -0.08 -0.04 2.34 2.14 2fneA1 GLU 2045 HG3 -0.02 0.02 -0.32 -0.04 2.34 1.98 2fneA1 THR 2046 H -0.02 0.18 0.12 -0.55 8.28 8.02 2fneA1 THR 2046 HA -0.02 0.19 0.85 -0.75 4.39 4.65 2fneA1 THR 2046 HB -0.02 -0.06 0.04 -0.04 4.32 4.24 2fneA1 THR 2046 HG23 -0.02 0.04 -0.10 -0.04 1.22 1.09 2fneA1 SER 2047 H -0.03 0.18 0.10 -0.55 8.46 8.17 2fneA1 SER 2047 HA -0.02 0.04 0.48 -0.75 4.49 4.24 2fneA1 SER 2047 HB2 -0.03 -0.03 0.08 -0.04 3.95 3.93 2fneA1 SER 2047 HB3 -0.03 0.05 0.03 -0.04 3.93 3.94 2fneA1 VAL 2048 H -0.01 0.20 0.09 -0.55 8.24 7.97 2fneA1 VAL 2048 HA -0.01 0.23 0.57 -0.75 4.13 4.16 2fneA1 VAL 2048 HB -0.01 0.01 0.06 -0.04 2.12 2.14 2fneA1 VAL 2048 HG13 -0.01 0.05 -0.21 -0.04 0.97 0.75 2fneA1 VAL 2048 HG23 -0.01 0.00 0.05 -0.04 0.95 0.95