============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 12 0.900 -0.551 1.299 -20.492 -99.200 -91.000 HIS 56 0.900 4.487 -15.474 -51.984 -99.200 -91.000 PHE 61 1.000 -0.711 -19.619 -36.287 -99.200 -91.000 HIS 69 0.900 -0.221 -24.377 -32.722 -99.200 -91.000 HIS 72 0.900 -9.726 -26.073 -39.405 -99.200 -91.000 HIS 79 0.900 -14.737 -27.818 -46.716 -99.200 -91.000 HIS 108 0.900 20.039 5.237 -29.983 -99.200 -91.000 HIS 111 0.900 14.438 17.045 -32.489 -99.200 -91.000 PHE 113 1.000 8.335 23.249 -28.498 -99.200 -91.000 PHE 118 1.000 10.227 3.562 -30.526 -99.200 -91.000 TYR 127 0.840 4.874 -17.973 -35.382 -99.200 -91.000 TYR 156 0.840 8.652 9.121 -27.897 -99.200 -91.000 TYR 164 0.840 10.096 12.373 -22.197 -99.200 -91.000 PHE 170 1.000 8.335 -11.539 -29.127 -99.200 -91.000 HIS 174 0.900 13.310 -4.051 -20.228 -99.200 -91.000 PHE 180 1.000 16.637 0.470 -26.900 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7qA8 GLY -3 HA2 0.00 -0.08 0.20 -0.51 4.01 3.61 2k7qA8 GLY -3 HA3 0.00 0.02 0.16 -0.51 4.01 3.68 2k7qA8 ALA -2 H 0.00 0.08 0.10 -0.55 8.40 8.03 2k7qA8 ALA -2 HA 0.00 0.10 0.42 -0.75 4.34 4.10 2k7qA8 ALA -2 HB3 0.00 -0.01 0.09 -0.04 1.41 1.46 2k7qA8 MET -1 H 0.00 0.11 -0.16 -0.55 8.47 7.88 2k7qA8 MET -1 HA 0.00 0.10 0.71 -0.75 4.52 4.58 2k7qA8 MET -1 HB2 0.00 -0.04 0.03 -0.04 2.15 2.10 2k7qA8 MET -1 HB3 0.00 0.07 0.04 -0.04 2.03 2.10 2k7qA8 MET -1 HG2 0.00 0.07 -0.01 -0.04 2.63 2.65 2k7qA8 MET -1 HG3 0.00 -0.10 -0.36 -0.04 2.56 2.07 2k7qA8 MET -1 HE3 0.00 0.01 -0.00 -0.04 2.10 2.07 2k7qA8 GLY 1954 H 0.00 0.07 0.06 -0.55 8.43 8.02 2k7qA8 GLY 1954 HA2 0.00 0.19 0.65 -0.51 4.01 4.34 2k7qA8 GLY 1954 HA3 0.00 0.01 0.33 -0.51 4.01 3.85 2k7qA8 ASP 1955 H 0.00 0.30 0.19 -0.55 8.40 8.34 2k7qA8 ASP 1955 HA 0.00 0.05 0.51 -0.75 4.63 4.44 2k7qA8 ASP 1955 HB2 -0.00 0.10 -0.17 -0.04 2.71 2.60 2k7qA8 ASP 1955 HB3 -0.00 0.04 -0.04 -0.04 2.70 2.66 2k7qA8 ASP 1956 H 0.00 0.08 0.14 -0.55 8.40 8.07 2k7qA8 ASP 1956 HA 0.00 0.07 0.52 -0.75 4.63 4.48 2k7qA8 ASP 1956 HB2 -0.00 -0.02 0.09 -0.04 2.71 2.74 2k7qA8 ASP 1956 HB3 -0.00 0.05 0.07 -0.04 2.70 2.78 2k7qA8 SER 1957 H 0.00 0.22 0.21 -0.55 8.46 8.34 2k7qA8 SER 1957 HA -0.00 0.08 0.69 -0.75 4.49 4.50 2k7qA8 SER 1957 HB2 0.00 0.04 0.07 -0.04 3.95 4.02 2k7qA8 SER 1957 HB3 0.00 0.10 -0.26 -0.04 3.93 3.73 2k7qA8 MET 1958 H -0.00 0.12 0.15 -0.55 8.47 8.19 2k7qA8 MET 1958 HA -0.01 0.13 0.82 -0.75 4.52 4.72 2k7qA8 MET 1958 HB2 -0.01 0.06 0.10 -0.04 2.15 2.26 2k7qA8 MET 1958 HB3 -0.01 -0.01 0.10 -0.04 2.03 2.07 2k7qA8 MET 1958 HG2 -0.01 0.01 -0.02 -0.04 2.63 2.57 2k7qA8 MET 1958 HG3 -0.01 -0.05 0.07 -0.04 2.56 2.54 2k7qA8 MET 1958 HE3 0.00 0.02 -0.16 -0.04 2.10 1.92 2k7qA8 ARG 1959 H 0.00 0.23 0.20 -0.55 8.46 8.33 2k7qA8 ARG 1959 HA 0.02 0.15 0.76 -0.75 4.34 4.52 2k7qA8 ARG 1959 HB2 0.02 0.00 0.02 -0.04 1.90 1.91 2k7qA8 ARG 1959 HB3 0.04 0.01 -0.03 -0.04 1.80 1.78 2k7qA8 ARG 1959 HG2 0.03 -0.03 -0.01 -0.04 1.67 1.62 2k7qA8 ARG 1959 HG3 0.03 0.03 0.06 -0.04 1.67 1.75 2k7qA8 ARG 1959 HD2 0.02 -0.01 -0.11 -0.04 3.22 3.07 2k7qA8 ARG 1959 HD3 0.01 0.04 -0.73 -0.04 3.22 2.50 2k7qA8 MET 1960 H 0.05 0.27 0.21 -0.55 8.47 8.45 2k7qA8 MET 1960 HA 0.06 0.18 0.77 -0.75 4.52 4.78 2k7qA8 MET 1960 HB2 0.06 0.09 -0.00 -0.04 2.15 2.26 2k7qA8 MET 1960 HB3 0.04 -0.00 -0.19 -0.04 2.03 1.83 2k7qA8 MET 1960 HG2 0.04 -0.05 -0.10 -0.04 2.63 2.48 2k7qA8 MET 1960 HG3 0.10 -0.00 -0.31 -0.04 2.56 2.31 2k7qA8 MET 1960 HE3 -0.07 -0.00 -0.11 -0.04 2.10 1.87 2k7qA8 SER 1961 H 0.07 0.73 0.43 -0.55 8.46 9.15 2k7qA8 SER 1961 HA 0.07 0.14 0.90 -0.75 4.49 4.85 2k7qA8 SER 1961 HB2 0.04 -0.03 0.15 -0.04 3.95 4.07 2k7qA8 SER 1961 HB3 0.00 0.03 0.17 -0.04 3.93 4.09 2k7qA8 HIS 1962 H -0.17 0.22 0.24 -0.55 8.41 8.16 2k7qA8 HIS 1962 HA 0.02 0.20 0.99 -0.75 4.63 5.10 2k7qA8 HIS 1962 HB2 0.03 0.10 0.16 -0.04 3.26 3.51 2k7qA8 HIS 1962 HB3 0.02 -0.03 -0.21 -0.04 3.20 2.94 2k7qA8 HIS 1962 HD2 0.02 0.01 -0.19 -0.04 6.97 6.76 2k7qA8 HIS 1962 HE1 0.01 0.01 0.01 -0.04 7.75 7.73 2k7qA8 LEU 1963 H 0.14 0.70 0.39 -0.55 8.37 9.06 2k7qA8 LEU 1963 HA 0.01 0.10 0.73 -0.75 4.35 4.44 2k7qA8 LEU 1963 HB2 0.01 -0.04 -0.37 -0.04 1.64 1.20 2k7qA8 LEU 1963 HB3 0.03 -0.02 -0.17 -0.04 1.64 1.44 2k7qA8 LEU 1963 HG -0.01 -0.03 -0.22 -0.04 1.64 1.35 2k7qA8 LEU 1963 HD13 0.00 -0.04 0.01 -0.04 0.93 0.86 2k7qA8 LEU 1963 HD23 -0.04 0.01 0.02 -0.04 0.89 0.85 2k7qA8 LYS 1964 H 0.04 0.25 0.21 -0.55 8.42 8.36 2k7qA8 LYS 1964 HA 0.07 0.25 0.89 -0.75 4.32 4.78 2k7qA8 LYS 1964 HB2 0.05 -0.03 0.03 -0.04 1.87 1.89 2k7qA8 LYS 1964 HB3 0.05 0.01 0.02 -0.04 1.79 1.84 2k7qA8 LYS 1964 HG2 0.07 0.02 0.07 -0.04 1.46 1.58 2k7qA8 LYS 1964 HG3 0.11 -0.06 -0.38 -0.04 1.46 1.09 2k7qA8 LYS 1964 HD2 0.06 -0.00 -0.06 -0.04 1.69 1.64 2k7qA8 LYS 1964 HD3 0.05 -0.01 -0.06 -0.04 1.68 1.62 2k7qA8 LYS 1964 HE2 0.08 0.00 -0.08 -0.04 2.99 2.94 2k7qA8 LYS 1964 HE3 0.04 0.00 -0.06 -0.04 2.99 2.93 2k7qA8 VAL 1965 H 0.06 0.79 0.32 -0.55 8.24 8.87 2k7qA8 VAL 1965 HA 0.04 0.05 0.60 -0.75 4.13 4.06 2k7qA8 VAL 1965 HB 0.02 0.07 -0.17 -0.04 2.12 2.00 2k7qA8 VAL 1965 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.80 2k7qA8 VAL 1965 HG23 0.02 0.02 -0.04 -0.04 0.95 0.92 2k7qA8 GLY 1966 H 0.04 0.15 0.14 -0.55 8.43 8.22 2k7qA8 GLY 1966 HA2 0.07 0.06 0.76 -0.51 4.01 4.39 2k7qA8 GLY 1966 HA3 0.06 0.03 0.32 -0.51 4.01 3.90 2k7qA8 SER 1967 H 0.14 0.62 0.40 -0.55 8.46 9.07 2k7qA8 SER 1967 HA 0.06 0.11 0.80 -0.75 4.49 4.71 2k7qA8 SER 1967 HB2 0.32 0.07 0.03 -0.04 3.95 4.33 2k7qA8 SER 1967 HB3 0.06 0.01 -0.13 -0.04 3.93 3.83 2k7qA8 ALA 1968 H 0.04 0.23 0.13 -0.55 8.40 8.26 2k7qA8 ALA 1968 HA 0.13 0.19 0.81 -0.75 4.34 4.73 2k7qA8 ALA 1968 HB3 0.13 0.01 -0.19 -0.04 1.41 1.31 2k7qA8 ALA 1969 H -0.27 0.21 0.16 -0.55 8.40 7.95 2k7qA8 ALA 1969 HA -0.06 0.02 0.72 -0.75 4.34 4.27 2k7qA8 ALA 1969 HB3 -0.24 0.03 0.13 -0.04 1.41 1.30 2k7qA8 ASP 1970 H -0.00 0.09 0.18 -0.55 8.40 8.12 2k7qA8 ASP 1970 HA 0.07 0.30 0.77 -0.75 4.63 5.01 2k7qA8 ASP 1970 HB2 -0.01 -0.04 -0.20 -0.04 2.71 2.42 2k7qA8 ASP 1970 HB3 0.02 0.03 -0.15 -0.04 2.70 2.55 2k7qA8 ILE 1971 H 0.08 0.73 0.30 -0.55 8.25 8.81 2k7qA8 ILE 1971 HA 0.06 0.16 0.83 -0.75 4.18 4.48 2k7qA8 ILE 1971 HB 0.12 -0.02 0.11 -0.04 1.89 2.06 2k7qA8 ILE 1971 HG12 0.10 0.03 -0.09 -0.04 1.49 1.49 2k7qA8 ILE 1971 HG13 0.14 0.01 -0.37 -0.04 1.21 0.95 2k7qA8 ILE 1971 HG23 0.08 0.02 -0.09 -0.04 0.93 0.90 2k7qA8 ILE 1971 HD13 0.18 -0.01 -0.07 -0.04 0.88 0.93 2k7qA8 PRO 1972 HA -0.02 0.15 0.67 -0.51 4.44 4.73 2k7qA8 PRO 1972 HB2 0.17 0.01 -0.08 -0.04 2.28 2.34 2k7qA8 PRO 1972 HB3 -0.05 -0.04 -0.08 -0.04 2.02 1.81 2k7qA8 PRO 1972 HG2 0.10 0.02 0.03 -0.04 2.03 2.14 2k7qA8 PRO 1972 HG3 0.16 0.01 0.01 -0.04 2.03 2.17 2k7qA8 PRO 1972 HD2 0.06 0.11 0.22 -0.04 3.68 4.03 2k7qA8 PRO 1972 HD3 0.04 0.15 0.06 -0.04 3.65 3.87 2k7qA8 ILE 1973 H 0.03 0.72 0.34 -0.55 8.25 8.78 2k7qA8 ILE 1973 HA 0.04 0.03 0.54 -0.75 4.18 4.04 2k7qA8 ILE 1973 HB 0.02 -0.03 -0.12 -0.04 1.89 1.73 2k7qA8 ILE 1973 HG12 0.02 -0.01 -0.17 -0.04 1.49 1.29 2k7qA8 ILE 1973 HG13 0.03 0.09 -0.51 -0.04 1.21 0.79 2k7qA8 ILE 1973 HG23 0.02 0.02 0.03 -0.04 0.93 0.96 2k7qA8 ILE 1973 HD13 0.02 0.01 -0.16 -0.04 0.88 0.71 2k7qA8 ASN 1974 H 0.03 0.14 0.07 -0.55 8.53 8.22 2k7qA8 ASN 1974 HA 0.02 0.01 0.30 -0.75 4.76 4.33 2k7qA8 ASN 1974 HB2 0.02 -0.04 -0.07 -0.04 2.88 2.75 2k7qA8 ASN 1974 HB3 0.02 0.14 0.11 -0.04 2.79 3.02 2k7qA8 ASN 1974 HD21 0.02 0.01 -0.14 -0.04 7.03 6.88 2k7qA8 ASN 1974 HD22 0.02 0.09 -0.19 -0.04 7.74 7.62 2k7qA8 ILE 1975 H 0.03 0.10 -0.05 -0.55 8.25 7.79 2k7qA8 ILE 1975 HA 0.06 0.11 0.57 -0.75 4.18 4.17 2k7qA8 ILE 1975 HB 0.02 -0.00 0.17 -0.04 1.89 2.04 2k7qA8 ILE 1975 HG12 0.05 -0.06 -0.04 -0.04 1.49 1.39 2k7qA8 ILE 1975 HG13 0.04 0.03 -0.02 -0.04 1.21 1.21 2k7qA8 ILE 1975 HG23 0.00 0.00 -0.01 -0.04 0.93 0.88 2k7qA8 ILE 1975 HD13 0.13 0.02 -0.23 -0.04 0.88 0.76 2k7qA8 SER 1976 H 0.03 0.68 0.15 -0.55 8.46 8.77 2k7qA8 SER 1976 HA 0.01 0.04 0.42 -0.75 4.49 4.21 2k7qA8 SER 1976 HB2 0.02 -0.04 -0.35 -0.04 3.95 3.53 2k7qA8 SER 1976 HB3 0.01 -0.06 0.06 -0.04 3.93 3.90 2k7qA8 GLU 1977 H 0.01 0.09 0.10 -0.55 8.60 8.26 2k7qA8 GLU 1977 HA 0.02 0.05 0.50 -0.75 4.29 4.10 2k7qA8 GLU 1977 HB2 0.01 -0.02 0.14 -0.04 2.09 2.18 2k7qA8 GLU 1977 HB3 0.01 0.02 0.01 -0.04 1.99 1.99 2k7qA8 GLU 1977 HG2 0.01 0.04 0.05 -0.04 2.34 2.40 2k7qA8 GLU 1977 HG3 0.01 -0.04 0.09 -0.04 2.34 2.36 2k7qA8 THR 1978 H 0.02 0.24 0.30 -0.55 8.28 8.29 2k7qA8 THR 1978 HA 0.01 0.07 0.75 -0.75 4.39 4.47 2k7qA8 THR 1978 HB 0.02 -0.00 0.08 -0.04 4.32 4.38 2k7qA8 THR 1978 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.09 2k7qA8 ASP 1979 H 0.01 0.24 0.12 -0.55 8.40 8.22 2k7qA8 ASP 1979 HA 0.01 0.15 0.86 -0.75 4.63 4.90 2k7qA8 ASP 1979 HB2 0.01 0.08 -0.05 -0.04 2.71 2.71 2k7qA8 ASP 1979 HB3 0.00 0.02 0.12 -0.04 2.70 2.80 2k7qA8 LEU 1980 H 0.01 0.23 0.12 -0.55 8.37 8.18 2k7qA8 LEU 1980 HA 0.01 0.14 0.56 -0.75 4.35 4.29 2k7qA8 LEU 1980 HB2 0.01 0.00 0.07 -0.04 1.64 1.68 2k7qA8 LEU 1980 HB3 0.01 0.08 0.06 -0.04 1.64 1.74 2k7qA8 LEU 1980 HG 0.01 -0.03 -0.11 -0.04 1.64 1.47 2k7qA8 LEU 1980 HD13 0.00 0.03 -0.18 -0.04 0.93 0.74 2k7qA8 LEU 1980 HD23 0.01 0.02 -0.08 -0.04 0.89 0.80 2k7qA8 SER 1981 H 0.00 0.02 -0.19 -0.55 8.46 7.75 2k7qA8 SER 1981 HA 0.00 0.12 0.33 -0.75 4.49 4.19 2k7qA8 SER 1981 HB2 0.00 -0.02 0.10 -0.04 3.95 3.99 2k7qA8 SER 1981 HB3 0.00 -0.02 0.04 -0.04 3.93 3.91 2k7qA8 LEU 1982 H 0.00 0.07 -0.25 -0.55 8.37 7.65 2k7qA8 LEU 1982 HA 0.00 0.23 0.79 -0.75 4.35 4.61 2k7qA8 LEU 1982 HB2 -0.00 -0.02 0.16 -0.04 1.64 1.74 2k7qA8 LEU 1982 HB3 -0.00 0.00 -0.08 -0.04 1.64 1.52 2k7qA8 LEU 1982 HG -0.00 -0.10 -0.04 -0.04 1.64 1.45 2k7qA8 LEU 1982 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.87 2k7qA8 LEU 1982 HD23 0.00 0.03 -0.04 -0.04 0.89 0.84 2k7qA8 LEU 1983 H 0.00 0.20 -0.21 -0.55 8.37 7.82 2k7qA8 LEU 1983 HA 0.01 0.27 0.98 -0.75 4.35 4.85 2k7qA8 LEU 1983 HB2 0.01 0.02 0.21 -0.04 1.64 1.84 2k7qA8 LEU 1983 HB3 0.01 -0.01 -0.04 -0.04 1.64 1.56 2k7qA8 LEU 1983 HG 0.01 0.14 0.09 -0.04 1.64 1.84 2k7qA8 LEU 1983 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.88 2k7qA8 LEU 1983 HD23 0.01 -0.03 -0.09 -0.04 0.89 0.74 2k7qA8 THR 1984 H 0.01 0.61 0.38 -0.55 8.28 8.73 2k7qA8 THR 1984 HA 0.01 0.14 0.61 -0.75 4.39 4.40 2k7qA8 THR 1984 HB 0.01 -0.00 0.09 -0.04 4.32 4.37 2k7qA8 THR 1984 HG23 0.01 0.02 -0.16 -0.04 1.22 1.04 2k7qA8 ALA 1985 H 0.01 0.28 0.22 -0.55 8.40 8.37 2k7qA8 ALA 1985 HA 0.02 0.22 0.87 -0.75 4.34 4.70 2k7qA8 ALA 1985 HB3 0.01 0.02 -0.10 -0.04 1.41 1.30 2k7qA8 THR 1986 H 0.01 0.68 0.38 -0.55 8.28 8.81 2k7qA8 THR 1986 HA -0.03 0.07 0.88 -0.75 4.39 4.56 2k7qA8 THR 1986 HB -0.05 0.12 0.01 -0.04 4.32 4.36 2k7qA8 THR 1986 HG23 -0.02 -0.03 -0.19 -0.04 1.22 0.94 2k7qA8 VAL 1987 H -0.09 0.87 0.35 -0.55 8.24 8.82 2k7qA8 VAL 1987 HA -0.11 0.21 0.96 -0.75 4.13 4.44 2k7qA8 VAL 1987 HB -0.40 0.03 -0.04 -0.04 2.12 1.67 2k7qA8 VAL 1987 HG13 -0.23 -0.01 -0.38 -0.04 0.97 0.32 2k7qA8 VAL 1987 HG23 -1.09 -0.01 -0.27 -0.04 0.95 -0.46 2k7qA8 VAL 1988 H 0.02 0.80 0.25 -0.55 8.24 8.77 2k7qA8 VAL 1988 HA -0.04 0.15 0.71 -0.75 4.13 4.19 2k7qA8 VAL 1988 HB 0.09 -0.02 0.15 -0.04 2.12 2.30 2k7qA8 VAL 1988 HG13 -0.04 0.02 -0.09 -0.04 0.97 0.82 2k7qA8 VAL 1988 HG23 -0.18 -0.01 -0.10 -0.04 0.95 0.62 2k7qA8 PRO 1989 HA -0.45 0.15 0.54 -0.51 4.44 4.16 2k7qA8 PRO 1989 HB2 -0.15 -0.08 0.01 -0.04 2.28 2.03 2k7qA8 PRO 1989 HB3 0.07 0.03 0.03 -0.04 2.02 2.12 2k7qA8 PRO 1989 HG2 -0.04 -0.32 -0.11 -0.04 2.03 1.52 2k7qA8 PRO 1989 HG3 0.02 0.26 0.00 -0.04 2.03 2.27 2k7qA8 PRO 1989 HD2 -0.04 0.02 -0.32 -0.04 3.68 3.30 2k7qA8 PRO 1989 HD3 -0.01 0.30 -0.13 -0.04 3.65 3.77 2k7qA8 PRO 1990 HA -0.11 0.13 0.41 -0.51 4.44 4.37 2k7qA8 PRO 1990 HB2 -0.09 -0.03 -0.02 -0.04 2.28 2.11 2k7qA8 PRO 1990 HB3 -0.07 0.03 0.08 -0.04 2.02 2.02 2k7qA8 PRO 1990 HG2 -0.14 0.17 -0.23 -0.04 2.03 1.78 2k7qA8 PRO 1990 HG3 -0.17 0.17 -0.13 -0.04 2.03 1.86 2k7qA8 PRO 1990 HD2 -0.70 -0.01 0.04 -0.04 3.68 2.97 2k7qA8 PRO 1990 HD3 -0.98 0.20 -0.06 -0.04 3.65 2.77 2k7qA8 SER 1991 H -0.09 0.04 -0.37 -0.55 8.46 7.50 2k7qA8 SER 1991 HA -0.03 0.15 0.53 -0.75 4.49 4.39 2k7qA8 SER 1991 HB2 -0.01 0.04 0.07 -0.04 3.95 4.01 2k7qA8 SER 1991 HB3 -0.02 0.03 0.01 -0.04 3.93 3.92 2k7qA8 GLY 1992 H -0.06 0.42 -0.45 -0.55 8.43 7.79 2k7qA8 GLY 1992 HA2 -0.04 0.07 0.23 -0.51 4.01 3.76 2k7qA8 GLY 1992 HA3 -0.03 0.10 0.44 -0.51 4.01 4.01 2k7qA8 ARG 1993 H -0.02 -0.02 -0.55 -0.55 8.46 7.31 2k7qA8 ARG 1993 HA -0.01 0.08 0.47 -0.75 4.34 4.12 2k7qA8 ARG 1993 HB2 0.00 -0.09 0.09 -0.04 1.90 1.87 2k7qA8 ARG 1993 HB3 0.00 0.06 0.02 -0.04 1.80 1.85 2k7qA8 ARG 1993 HG2 -0.01 0.03 -0.12 -0.04 1.67 1.53 2k7qA8 ARG 1993 HG3 0.00 -0.01 -0.02 -0.04 1.67 1.61 2k7qA8 ARG 1993 HD2 -0.01 0.03 -0.12 -0.04 3.22 3.08 2k7qA8 ARG 1993 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.14 2k7qA8 GLU 1994 H -0.03 0.24 0.27 -0.55 8.60 8.54 2k7qA8 GLU 1994 HA -0.04 0.17 0.49 -0.75 4.29 4.16 2k7qA8 GLU 1994 HB2 -0.06 0.03 0.13 -0.04 2.09 2.15 2k7qA8 GLU 1994 HB3 -0.04 -0.05 0.12 -0.04 1.99 1.98 2k7qA8 GLU 1994 HG2 -0.05 0.00 -0.21 -0.04 2.34 2.05 2k7qA8 GLU 1994 HG3 -0.08 0.03 -0.10 -0.04 2.34 2.15 2k7qA8 GLU 1995 H -0.03 0.60 0.41 -0.55 8.60 9.04 2k7qA8 GLU 1995 HA 0.01 0.15 0.85 -0.75 4.29 4.55 2k7qA8 GLU 1995 HB2 0.04 -0.08 0.10 -0.04 2.09 2.11 2k7qA8 GLU 1995 HB3 0.06 0.06 0.07 -0.04 1.99 2.14 2k7qA8 GLU 1995 HG2 0.03 0.18 -0.24 -0.04 2.34 2.27 2k7qA8 GLU 1995 HG3 0.08 -0.02 0.00 -0.04 2.34 2.36 2k7qA8 PRO 1996 HA -0.00 0.08 0.80 -0.51 4.44 4.81 2k7qA8 PRO 1996 HB2 0.02 0.11 0.05 -0.04 2.28 2.42 2k7qA8 PRO 1996 HB3 0.01 -0.00 0.14 -0.04 2.02 2.12 2k7qA8 PRO 1996 HG2 0.03 0.01 0.08 -0.04 2.03 2.11 2k7qA8 PRO 1996 HG3 0.02 0.03 0.09 -0.04 2.03 2.12 2k7qA8 PRO 1996 HD2 0.03 0.09 0.27 -0.04 3.68 4.03 2k7qA8 PRO 1996 HD3 0.01 0.15 0.18 -0.04 3.65 3.95 2k7qA8 CYS 1997 H 0.01 0.56 0.32 -0.55 8.50 8.84 2k7qA8 CYS 1997 HA 0.10 0.19 0.81 -0.75 4.58 4.93 2k7qA8 CYS 1997 HB2 0.02 -0.04 -0.17 -0.04 2.97 2.74 2k7qA8 CYS 1997 HB3 0.06 0.04 -0.11 -0.04 2.97 2.92 2k7qA8 LEU 1998 H 0.09 0.68 0.31 -0.55 8.37 8.91 2k7qA8 LEU 1998 HA 0.04 0.09 0.82 -0.75 4.35 4.54 2k7qA8 LEU 1998 HB2 0.05 0.00 0.07 -0.04 1.64 1.72 2k7qA8 LEU 1998 HB3 0.07 -0.01 0.11 -0.04 1.64 1.76 2k7qA8 LEU 1998 HG 0.03 0.02 -0.33 -0.04 1.64 1.32 2k7qA8 LEU 1998 HD13 0.02 -0.02 0.06 -0.04 0.93 0.95 2k7qA8 LEU 1998 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 2k7qA8 LEU 1999 H 0.02 0.17 0.16 -0.55 8.37 8.18 2k7qA8 LEU 1999 HA 0.02 0.24 0.90 -0.75 4.35 4.76 2k7qA8 LEU 1999 HB2 0.01 0.00 0.12 -0.04 1.64 1.73 2k7qA8 LEU 1999 HB3 0.01 -0.01 -0.02 -0.04 1.64 1.58 2k7qA8 LEU 1999 HG 0.02 -0.02 -0.21 -0.04 1.64 1.38 2k7qA8 LEU 1999 HD13 0.01 -0.02 -0.15 -0.04 0.93 0.73 2k7qA8 LEU 1999 HD23 0.01 0.03 -0.12 -0.04 0.89 0.77 2k7qA8 LYS 2000 H 0.00 0.65 0.30 -0.55 8.42 8.82 2k7qA8 LYS 2000 HA -0.00 0.11 0.74 -0.75 4.32 4.42 2k7qA8 LYS 2000 HB2 -0.02 -0.03 -0.18 -0.04 1.87 1.61 2k7qA8 LYS 2000 HB3 -0.02 0.03 -0.27 -0.04 1.79 1.49 2k7qA8 LYS 2000 HG2 0.00 0.04 -0.14 -0.04 1.46 1.32 2k7qA8 LYS 2000 HG3 0.01 -0.01 -0.61 -0.04 1.46 0.81 2k7qA8 LYS 2000 HD2 0.01 -0.03 -0.31 -0.04 1.69 1.33 2k7qA8 LYS 2000 HD3 -0.01 -0.02 -0.19 -0.04 1.68 1.42 2k7qA8 LYS 2000 HE2 0.01 0.01 -0.11 -0.04 2.99 2.86 2k7qA8 LYS 2000 HE3 0.02 -0.01 -0.18 -0.04 2.99 2.79 2k7qA8 ARG 2001 H -0.01 0.21 0.11 -0.55 8.46 8.22 2k7qA8 ARG 2001 HA -0.03 0.18 0.87 -0.75 4.34 4.60 2k7qA8 ARG 2001 HB2 -0.00 -0.06 0.06 -0.04 1.90 1.86 2k7qA8 ARG 2001 HB3 -0.00 -0.02 0.15 -0.04 1.80 1.89 2k7qA8 ARG 2001 HG2 0.01 0.11 -0.05 -0.04 1.67 1.70 2k7qA8 ARG 2001 HG3 0.01 -0.06 0.01 -0.04 1.67 1.58 2k7qA8 ARG 2001 HD2 0.02 0.21 -0.29 -0.04 3.22 3.11 2k7qA8 ARG 2001 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.16 2k7qA8 LEU 2002 H -0.10 0.71 0.14 -0.55 8.37 8.57 2k7qA8 LEU 2002 HA -0.05 0.15 0.38 -0.75 4.35 4.08 2k7qA8 LEU 2002 HB2 -0.70 0.03 -0.10 -0.04 1.64 0.83 2k7qA8 LEU 2002 HB3 -0.20 -0.10 0.03 -0.04 1.64 1.33 2k7qA8 LEU 2002 HG -0.20 0.05 -0.30 -0.04 1.64 1.15 2k7qA8 LEU 2002 HD13 -0.36 -0.00 -0.33 -0.04 0.93 0.21 2k7qA8 LEU 2002 HD23 -0.07 0.02 -0.24 -0.04 0.89 0.56 2k7qA8 ARG 2003 H 0.04 0.17 0.11 -0.55 8.46 8.23 2k7qA8 ARG 2003 HA 0.04 0.12 0.22 -0.75 4.34 3.97 2k7qA8 ARG 2003 HB2 0.09 -0.03 0.09 -0.04 1.90 2.00 2k7qA8 ARG 2003 HB3 0.04 0.04 0.05 -0.04 1.80 1.89 2k7qA8 ARG 2003 HG2 0.02 0.06 0.07 -0.04 1.67 1.78 2k7qA8 ARG 2003 HG3 0.03 -0.03 0.11 -0.04 1.67 1.74 2k7qA8 ARG 2003 HD2 0.04 -0.01 0.03 -0.04 3.22 3.23 2k7qA8 ARG 2003 HD3 0.02 -0.00 0.02 -0.04 3.22 3.22 2k7qA8 ASN 2004 H 0.29 0.04 -0.22 -0.55 8.53 8.09 2k7qA8 ASN 2004 HA 0.03 0.19 0.59 -0.75 4.76 4.81 2k7qA8 ASN 2004 HB2 -0.06 -0.03 0.04 -0.04 2.88 2.79 2k7qA8 ASN 2004 HB3 -0.32 -0.04 0.00 -0.04 2.79 2.39 2k7qA8 ASN 2004 HD21 -0.06 0.01 0.17 -0.04 7.03 7.11 2k7qA8 ASN 2004 HD22 -0.05 0.00 0.05 -0.04 7.74 7.70 2k7qA8 GLY 2005 H 0.16 0.46 -0.34 -0.55 8.43 8.17 2k7qA8 GLY 2005 HA2 0.07 0.06 0.27 -0.51 4.01 3.90 2k7qA8 GLY 2005 HA3 0.06 0.10 0.58 -0.51 4.01 4.25 2k7qA8 HIS 2006 H 0.47 -0.07 -0.38 -0.55 8.41 7.89 2k7qA8 HIS 2006 HA 0.01 0.17 0.54 -0.75 4.63 4.60 2k7qA8 HIS 2006 HB2 0.01 0.06 0.04 -0.04 3.26 3.34 2k7qA8 HIS 2006 HB3 0.01 0.04 -0.02 -0.04 3.20 3.19 2k7qA8 HIS 2006 HD2 0.01 0.05 -0.10 -0.04 6.97 6.88 2k7qA8 HIS 2006 HE1 0.01 -0.10 -0.06 -0.04 7.75 7.55 2k7qA8 VAL 2007 H 0.06 0.24 0.20 -0.55 8.24 8.19 2k7qA8 VAL 2007 HA -0.05 0.21 0.98 -0.75 4.13 4.51 2k7qA8 VAL 2007 HB 0.02 0.09 0.16 -0.04 2.12 2.35 2k7qA8 VAL 2007 HG13 0.00 0.00 -0.07 -0.04 0.97 0.87 2k7qA8 VAL 2007 HG23 0.01 -0.01 -0.07 -0.04 0.95 0.84 2k7qA8 GLY 2008 H -0.05 0.66 0.35 -0.55 8.43 8.84 2k7qA8 GLY 2008 HA2 -0.01 0.11 0.79 -0.51 4.01 4.39 2k7qA8 GLY 2008 HA3 -0.05 -0.02 0.12 -0.51 4.01 3.55 2k7qA8 ILE 2009 H 0.04 0.70 0.32 -0.55 8.25 8.76 2k7qA8 ILE 2009 HA 0.05 0.31 0.95 -0.75 4.18 4.74 2k7qA8 ILE 2009 HB 0.09 0.02 -0.06 -0.04 1.89 1.91 2k7qA8 ILE 2009 HG12 0.04 -0.04 -0.12 -0.04 1.49 1.32 2k7qA8 ILE 2009 HG13 0.07 0.11 0.06 -0.04 1.21 1.41 2k7qA8 ILE 2009 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.70 2k7qA8 ILE 2009 HD13 0.17 -0.01 -0.23 -0.04 0.88 0.78 2k7qA8 SER 2010 H 0.11 0.64 0.30 -0.55 8.46 8.96 2k7qA8 SER 2010 HA 0.16 0.25 0.65 -0.75 4.49 4.81 2k7qA8 SER 2010 HB2 0.08 -0.07 -0.06 -0.04 3.95 3.86 2k7qA8 SER 2010 HB3 0.09 0.04 -0.17 -0.04 3.93 3.85 2k7qA8 PHE 2011 H -0.02 0.37 0.14 -0.55 8.34 8.28 2k7qA8 PHE 2011 HA 0.01 0.09 0.49 -0.75 4.62 4.45 2k7qA8 PHE 2011 HB2 -0.03 0.07 -0.03 -0.04 3.15 3.13 2k7qA8 PHE 2011 HB3 -0.01 0.04 -0.30 -0.04 3.06 2.74 2k7qA8 PHE 2011 HD2 -0.07 0.04 -0.44 -0.04 7.28 6.76 2k7qA8 PHE 2011 HE2 -0.21 -0.03 -0.19 -0.04 7.38 6.91 2k7qA8 PHE 2011 HZ -0.30 0.01 -0.15 -0.04 7.32 6.84 2k7qA8 VAL 2012 H 0.12 0.20 0.08 -0.55 8.24 8.08 2k7qA8 VAL 2012 HA -0.22 0.19 0.87 -0.75 4.13 4.22 2k7qA8 VAL 2012 HB 0.03 -0.02 0.09 -0.04 2.12 2.18 2k7qA8 VAL 2012 HG13 -0.01 0.01 -0.13 -0.04 0.97 0.79 2k7qA8 VAL 2012 HG23 0.05 0.00 -0.08 -0.04 0.95 0.89 2k7qA8 PRO 2013 HA 0.16 0.04 0.50 -0.51 4.44 4.63 2k7qA8 PRO 2013 HB2 -0.22 0.16 0.02 -0.04 2.28 2.20 2k7qA8 PRO 2013 HB3 -0.61 0.01 0.03 -0.04 2.02 1.41 2k7qA8 PRO 2013 HG2 -0.17 0.04 0.03 -0.04 2.03 1.89 2k7qA8 PRO 2013 HG3 -0.61 0.03 0.03 -0.04 2.03 1.44 2k7qA8 PRO 2013 HD2 -0.25 0.05 0.22 -0.04 3.68 3.66 2k7qA8 PRO 2013 HD3 -1.25 0.24 0.15 -0.04 3.65 2.75 2k7qA8 LYS 2014 H 0.26 0.10 0.15 -0.55 8.42 8.38 2k7qA8 LYS 2014 HA 0.05 0.19 0.72 -0.75 4.32 4.53 2k7qA8 LYS 2014 HB2 0.08 -0.04 0.06 -0.04 1.87 1.92 2k7qA8 LYS 2014 HB3 0.04 -0.00 0.13 -0.04 1.79 1.92 2k7qA8 LYS 2014 HG2 0.09 0.07 -0.11 -0.04 1.46 1.47 2k7qA8 LYS 2014 HG3 0.05 0.02 -0.02 -0.04 1.46 1.46 2k7qA8 LYS 2014 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.60 2k7qA8 LYS 2014 HD3 0.03 0.13 -0.32 -0.04 1.68 1.48 2k7qA8 LYS 2014 HE2 0.02 -0.07 -0.09 -0.04 2.99 2.81 2k7qA8 LYS 2014 HE3 0.05 0.13 -0.12 -0.04 2.99 3.01 2k7qA8 GLU 2015 H 0.26 0.14 -0.01 -0.55 8.60 8.44 2k7qA8 GLU 2015 HA 0.06 0.15 0.53 -0.75 4.29 4.28 2k7qA8 GLU 2015 HB2 0.00 -0.09 -0.05 -0.04 2.09 1.92 2k7qA8 GLU 2015 HB3 0.03 0.10 0.12 -0.04 1.99 2.20 2k7qA8 GLU 2015 HG2 0.02 -0.04 -0.39 -0.04 2.34 1.89 2k7qA8 GLU 2015 HG3 -0.02 -0.08 -0.09 -0.04 2.34 2.10 2k7qA8 THR 2016 H 0.07 0.16 0.13 -0.55 8.28 8.10 2k7qA8 THR 2016 HA 0.14 0.19 0.69 -0.75 4.39 4.65 2k7qA8 THR 2016 HB 0.06 0.03 0.12 -0.04 4.32 4.49 2k7qA8 THR 2016 HG23 0.05 -0.01 -0.20 -0.04 1.22 1.02 2k7qA8 GLY 2017 H 0.11 0.67 0.32 -0.55 8.43 8.98 2k7qA8 GLY 2017 HA2 0.07 0.01 0.35 -0.51 4.01 3.94 2k7qA8 GLY 2017 HA3 0.06 0.14 0.77 -0.51 4.01 4.47 2k7qA8 GLU 2018 H 0.05 0.13 0.13 -0.55 8.60 8.37 2k7qA8 GLU 2018 HA 0.11 0.07 0.37 -0.75 4.29 4.10 2k7qA8 GLU 2018 HB2 0.04 -0.04 0.07 -0.04 2.09 2.11 2k7qA8 GLU 2018 HB3 0.01 0.02 0.13 -0.04 1.99 2.11 2k7qA8 GLU 2018 HG2 0.02 0.06 -0.32 -0.04 2.34 2.06 2k7qA8 GLU 2018 HG3 0.04 -0.04 -0.17 -0.04 2.34 2.14 2k7qA8 HIS 2019 H 0.26 0.72 0.44 -0.55 8.41 9.29 2k7qA8 HIS 2019 HA 0.00 0.13 0.82 -0.75 4.63 4.84 2k7qA8 HIS 2019 HB2 0.10 0.08 0.13 -0.04 3.26 3.52 2k7qA8 HIS 2019 HB3 -0.06 -0.01 -0.12 -0.04 3.20 2.97 2k7qA8 HIS 2019 HD2 0.11 0.03 -0.11 -0.04 6.97 6.96 2k7qA8 HIS 2019 HE1 0.04 0.05 -0.47 -0.04 7.75 7.32 2k7qA8 LEU 2020 H -0.00 0.65 0.23 -0.55 8.37 8.70 2k7qA8 LEU 2020 HA -0.05 0.19 0.79 -0.75 4.35 4.53 2k7qA8 LEU 2020 HB2 0.07 0.03 0.14 -0.04 1.64 1.84 2k7qA8 LEU 2020 HB3 -0.16 -0.01 -0.12 -0.04 1.64 1.32 2k7qA8 LEU 2020 HG -0.01 -0.00 -0.09 -0.04 1.64 1.50 2k7qA8 LEU 2020 HD13 -0.06 -0.00 -0.23 -0.04 0.93 0.59 2k7qA8 LEU 2020 HD23 -0.01 -0.01 -0.24 -0.04 0.89 0.59 2k7qA8 VAL 2021 H -0.10 0.84 0.32 -0.55 8.24 8.75 2k7qA8 VAL 2021 HA -0.10 0.17 0.88 -0.75 4.13 4.32 2k7qA8 VAL 2021 HB -0.07 -0.04 0.12 -0.04 2.12 2.10 2k7qA8 VAL 2021 HG13 -0.05 -0.01 -0.20 -0.04 0.97 0.67 2k7qA8 VAL 2021 HG23 -0.12 0.02 -0.11 -0.04 0.95 0.69 2k7qA8 HIS 2022 H 0.09 0.82 0.34 -0.55 8.41 9.11 2k7qA8 HIS 2022 HA -0.02 0.04 0.86 -0.75 4.63 4.76 2k7qA8 HIS 2022 HB2 -0.04 0.00 0.07 -0.04 3.26 3.26 2k7qA8 HIS 2022 HB3 -0.01 0.01 -0.05 -0.04 3.20 3.11 2k7qA8 HIS 2022 HD2 -0.07 0.08 -0.26 -0.04 6.97 6.69 2k7qA8 HIS 2022 HE1 -0.05 0.02 -0.07 -0.04 7.75 7.61 2k7qA8 VAL 2023 H 0.04 0.16 0.15 -0.55 8.24 8.03 2k7qA8 VAL 2023 HA 0.03 0.23 1.03 -0.75 4.13 4.67 2k7qA8 VAL 2023 HB 0.02 -0.08 0.07 -0.04 2.12 2.08 2k7qA8 VAL 2023 HG13 0.02 0.03 -0.08 -0.04 0.97 0.89 2k7qA8 VAL 2023 HG23 0.01 0.00 -0.17 -0.04 0.95 0.75 2k7qA8 LYS 2024 H 0.03 0.74 0.34 -0.55 8.42 8.97 2k7qA8 LYS 2024 HA 0.04 0.18 0.92 -0.75 4.32 4.71 2k7qA8 LYS 2024 HB2 0.02 -0.04 -0.09 -0.04 1.87 1.72 2k7qA8 LYS 2024 HB3 0.02 -0.06 -0.23 -0.04 1.79 1.48 2k7qA8 LYS 2024 HG2 0.07 0.02 -0.54 -0.04 1.46 0.97 2k7qA8 LYS 2024 HG3 0.06 -0.06 -0.45 -0.04 1.46 0.97 2k7qA8 LYS 2024 HD2 0.02 -0.03 -0.21 -0.04 1.69 1.42 2k7qA8 LYS 2024 HD3 0.02 0.05 -0.39 -0.04 1.68 1.33 2k7qA8 LYS 2024 HE2 0.07 -0.06 -0.22 -0.04 2.99 2.74 2k7qA8 LYS 2024 HE3 0.03 -0.04 -0.18 -0.04 2.99 2.76 2k7qA8 LYS 2025 H -0.00 0.81 0.19 -0.55 8.42 8.87 2k7qA8 LYS 2025 HA -0.00 0.23 0.83 -0.75 4.32 4.62 2k7qA8 LYS 2025 HB2 -0.00 -0.03 -0.09 -0.04 1.87 1.71 2k7qA8 LYS 2025 HB3 -0.02 0.04 0.06 -0.04 1.79 1.83 2k7qA8 LYS 2025 HG2 -0.01 0.02 -0.17 -0.04 1.46 1.25 2k7qA8 LYS 2025 HG3 -0.01 -0.01 -0.03 -0.04 1.46 1.38 2k7qA8 LYS 2025 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.60 2k7qA8 LYS 2025 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.60 2k7qA8 LYS 2025 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.91 2k7qA8 LYS 2025 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2k7qA8 ASN 2026 H -0.00 0.70 0.24 -0.55 8.53 8.93 2k7qA8 ASN 2026 HA -0.00 0.07 0.36 -0.75 4.76 4.43 2k7qA8 ASN 2026 HB2 -0.01 -0.04 -0.06 -0.04 2.88 2.73 2k7qA8 ASN 2026 HB3 -0.02 0.10 -0.05 -0.04 2.79 2.79 2k7qA8 ASN 2026 HD21 -0.00 0.01 0.09 -0.04 7.03 7.08 2k7qA8 ASN 2026 HD22 -0.00 -0.01 0.05 -0.04 7.74 7.74 2k7qA8 GLY 2027 H -0.00 0.06 -0.51 -0.55 8.43 7.43 2k7qA8 GLY 2027 HA2 0.00 -0.02 0.20 -0.51 4.01 3.68 2k7qA8 GLY 2027 HA3 -0.00 0.14 0.60 -0.51 4.01 4.24 2k7qA8 GLN 2028 H -0.02 0.43 -0.17 -0.55 8.47 8.16 2k7qA8 GLN 2028 HA -0.00 0.13 0.81 -0.75 4.36 4.54 2k7qA8 GLN 2028 HB2 -0.18 -0.02 0.12 -0.04 2.15 2.02 2k7qA8 GLN 2028 HB3 -0.06 -0.01 0.03 -0.04 2.02 1.94 2k7qA8 GLN 2028 HG2 -0.06 0.05 0.05 -0.04 2.40 2.39 2k7qA8 GLN 2028 HG3 -0.10 -0.01 -0.08 -0.04 2.39 2.15 2k7qA8 GLN 2028 HE21 -0.30 0.50 0.03 -0.04 6.97 7.17 2k7qA8 GLN 2028 HE22 -0.17 -0.10 0.01 -0.04 7.69 7.39 2k7qA8 HIS 2029 H 0.01 0.11 0.13 -0.55 8.41 8.11 2k7qA8 HIS 2029 HA 0.02 0.14 0.65 -0.75 4.63 4.69 2k7qA8 HIS 2029 HB2 0.03 0.08 0.10 -0.04 3.26 3.43 2k7qA8 HIS 2029 HB3 0.04 -0.02 0.08 -0.04 3.20 3.25 2k7qA8 HIS 2029 HD2 0.01 -0.02 0.06 -0.04 6.97 6.98 2k7qA8 HIS 2029 HE1 0.01 -0.01 -0.09 -0.04 7.75 7.61 2k7qA8 VAL 2030 H 0.11 0.47 0.33 -0.55 8.24 8.59 2k7qA8 VAL 2030 HA -0.01 0.15 0.80 -0.75 4.13 4.32 2k7qA8 VAL 2030 HB 0.02 -0.06 0.08 -0.04 2.12 2.12 2k7qA8 VAL 2030 HG13 0.01 0.02 -0.19 -0.04 0.97 0.78 2k7qA8 VAL 2030 HG23 0.03 -0.00 -0.04 -0.04 0.95 0.90 2k7qA8 ALA 2031 H 0.02 0.15 0.13 -0.55 8.40 8.16 2k7qA8 ALA 2031 HA 0.11 0.14 0.26 -0.75 4.34 4.09 2k7qA8 ALA 2031 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 2k7qA8 SER 2032 H 0.03 -0.04 -0.35 -0.55 8.46 7.56 2k7qA8 SER 2032 HA 0.01 0.13 0.55 -0.75 4.49 4.43 2k7qA8 SER 2032 HB2 0.01 -0.04 -0.04 -0.04 3.95 3.84 2k7qA8 SER 2032 HB3 0.01 0.02 0.03 -0.04 3.93 3.95 2k7qA8 SER 2033 H 0.04 0.34 -0.22 -0.55 8.46 8.08 2k7qA8 SER 2033 HA -0.07 0.02 0.45 -0.75 4.49 4.13 2k7qA8 SER 2033 HB2 0.06 0.15 0.20 -0.04 3.95 4.32 2k7qA8 SER 2033 HB3 -0.06 0.01 0.14 -0.04 3.93 3.97 2k7qA8 PRO 2034 HA -0.29 0.06 0.52 -0.51 4.44 4.21 2k7qA8 PRO 2034 HB2 -0.41 0.00 -0.11 -0.04 2.28 1.72 2k7qA8 PRO 2034 HB3 -0.98 -0.03 0.01 -0.04 2.02 0.98 2k7qA8 PRO 2034 HG2 -0.14 0.02 0.02 -0.04 2.03 1.89 2k7qA8 PRO 2034 HG3 -0.14 -0.00 0.03 -0.04 2.03 1.87 2k7qA8 PRO 2034 HD2 -0.10 0.11 0.35 -0.04 3.68 4.00 2k7qA8 PRO 2034 HD3 -0.13 0.05 0.13 -0.04 3.65 3.65 2k7qA8 ILE 2035 H -0.16 0.63 0.32 -0.55 8.25 8.48 2k7qA8 ILE 2035 HA -0.05 0.24 0.90 -0.75 4.18 4.52 2k7qA8 ILE 2035 HB -0.04 -0.09 0.11 -0.04 1.89 1.83 2k7qA8 ILE 2035 HG12 -0.01 -0.07 -0.06 -0.04 1.49 1.31 2k7qA8 ILE 2035 HG13 -0.03 0.30 -0.17 -0.04 1.21 1.27 2k7qA8 ILE 2035 HG23 0.00 0.03 -0.05 -0.04 0.93 0.87 2k7qA8 ILE 2035 HD13 -0.04 -0.04 -0.13 -0.04 0.88 0.64 2k7qA8 PRO 2036 HA -0.00 0.21 0.68 -0.51 4.44 4.81 2k7qA8 PRO 2036 HB2 0.02 -0.04 -0.08 -0.04 2.28 2.14 2k7qA8 PRO 2036 HB3 -0.01 0.02 0.00 -0.04 2.02 1.99 2k7qA8 PRO 2036 HG2 0.01 -0.00 0.12 -0.04 2.03 2.11 2k7qA8 PRO 2036 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 2k7qA8 PRO 2036 HD2 -0.01 0.08 0.28 -0.04 3.68 3.99 2k7qA8 PRO 2036 HD3 -0.04 0.25 0.15 -0.04 3.65 3.97 2k7qA8 VAL 2037 H 0.06 0.81 0.33 -0.55 8.24 8.89 2k7qA8 VAL 2037 HA 0.07 0.08 0.69 -0.75 4.13 4.22 2k7qA8 VAL 2037 HB 0.15 -0.03 0.05 -0.04 2.12 2.26 2k7qA8 VAL 2037 HG13 0.13 0.01 -0.13 -0.04 0.97 0.93 2k7qA8 VAL 2037 HG23 0.08 0.02 -0.24 -0.04 0.95 0.78 2k7qA8 VAL 2038 H 0.07 0.19 0.07 -0.55 8.24 8.02 2k7qA8 VAL 2038 HA 0.11 0.12 0.54 -0.75 4.13 4.15 2k7qA8 VAL 2038 HB 0.05 0.02 0.08 -0.04 2.12 2.23 2k7qA8 VAL 2038 HG13 0.06 -0.03 -0.21 -0.04 0.97 0.75 2k7qA8 VAL 2038 HG23 0.05 0.00 -0.09 -0.04 0.95 0.86 2k7qA8 ILE 2039 H 0.13 0.60 0.24 -0.55 8.25 8.67 2k7qA8 ILE 2039 HA 0.05 0.12 0.80 -0.75 4.18 4.40 2k7qA8 ILE 2039 HB -0.04 0.07 0.17 -0.04 1.89 2.05 2k7qA8 ILE 2039 HG12 -0.54 -0.00 -0.02 -0.04 1.49 0.88 2k7qA8 ILE 2039 HG13 -0.16 0.02 -0.03 -0.04 1.21 1.01 2k7qA8 ILE 2039 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.75 2k7qA8 ILE 2039 HD13 -0.07 0.01 -0.32 -0.04 0.88 0.46 2k7qA8 SER 2040 H 0.06 0.22 0.19 -0.55 8.46 8.40 2k7qA8 SER 2040 HA 0.05 0.15 0.86 -0.75 4.49 4.79 2k7qA8 SER 2040 HB2 0.04 0.09 0.03 -0.04 3.95 4.06 2k7qA8 SER 2040 HB3 0.04 0.02 0.07 -0.04 3.93 4.03 2k7qA8 GLN 2041 H 0.04 0.17 0.17 -0.55 8.47 8.30 2k7qA8 GLN 2041 HA 0.04 0.14 0.39 -0.75 4.36 4.18 2k7qA8 GLN 2041 HB2 0.02 0.10 0.11 -0.04 2.15 2.35 2k7qA8 GLN 2041 HB3 0.03 0.00 0.14 -0.04 2.02 2.15 2k7qA8 GLN 2041 HG2 0.03 -0.09 0.13 -0.04 2.40 2.42 2k7qA8 GLN 2041 HG3 0.02 0.06 -0.07 -0.04 2.39 2.37 2k7qA8 GLN 2041 HE21 0.02 0.04 -0.02 -0.04 6.97 6.96 2k7qA8 GLN 2041 HE22 0.01 0.01 0.00 -0.04 7.69 7.68 2k7qA8 SER 2042 H 0.03 0.01 -0.21 -0.55 8.46 7.74 2k7qA8 SER 2042 HA 0.03 0.12 0.39 -0.75 4.49 4.28 2k7qA8 SER 2042 HB2 0.02 -0.02 -0.02 -0.04 3.95 3.89 2k7qA8 SER 2042 HB3 0.02 0.07 0.08 -0.04 3.93 4.06 2k7qA8 GLU 2043 H 0.05 0.32 -0.49 -0.55 8.60 7.93 2k7qA8 GLU 2043 HA -0.00 0.16 0.68 -0.75 4.29 4.37 2k7qA8 GLU 2043 HB2 0.16 0.09 0.10 -0.04 2.09 2.40 2k7qA8 GLU 2043 HB3 0.09 -0.03 0.17 -0.04 1.99 2.17 2k7qA8 GLU 2043 HG2 0.06 -0.14 0.04 -0.04 2.34 2.26 2k7qA8 GLU 2043 HG3 0.10 -0.01 0.09 -0.04 2.34 2.49 2k7qA8 ILE 2044 H 0.06 0.39 -0.15 -0.55 8.25 8.00 2k7qA8 ILE 2044 HA 0.08 0.25 0.99 -0.75 4.18 4.74 2k7qA8 ILE 2044 HB 0.02 -0.00 0.16 -0.04 1.89 2.02 2k7qA8 ILE 2044 HG12 0.06 0.04 -0.14 -0.04 1.49 1.40 2k7qA8 ILE 2044 HG13 0.06 0.00 -0.10 -0.04 1.21 1.13 2k7qA8 ILE 2044 HG23 -0.03 -0.00 -0.09 -0.04 0.93 0.77 2k7qA8 ILE 2044 HD13 0.02 -0.00 -0.22 -0.04 0.88 0.64 2k7qA8 GLY 2045 H -0.04 0.68 0.30 -0.55 8.43 8.82 2k7qA8 GLY 2045 HA2 -0.77 -0.05 0.23 -0.51 4.01 2.90 2k7qA8 GLY 2045 HA3 -0.19 0.03 0.14 -0.51 4.01 3.47 2k7qA8 ASP 2046 H 0.19 0.23 -0.41 -0.55 8.40 7.86 2k7qA8 ASP 2046 HA 0.10 0.05 0.61 -0.75 4.63 4.64 2k7qA8 ASP 2046 HB2 0.10 0.13 0.11 -0.04 2.71 3.00 2k7qA8 ASP 2046 HB3 0.07 -0.13 0.05 -0.04 2.70 2.65 2k7qA8 ALA 2047 H 0.17 0.41 0.25 -0.55 8.40 8.69 2k7qA8 ALA 2047 HA 0.24 0.02 0.30 -0.75 4.34 4.15 2k7qA8 ALA 2047 HB3 0.14 0.06 0.01 -0.04 1.41 1.58 2k7qA8 SER 2048 H 0.06 0.08 -0.15 -0.55 8.46 7.90 2k7qA8 SER 2048 HA 0.02 0.08 0.35 -0.75 4.49 4.18 2k7qA8 SER 2048 HB2 0.03 -0.00 -0.02 -0.04 3.95 3.92 2k7qA8 SER 2048 HB3 0.01 0.02 0.06 -0.04 3.93 3.98 2k7qA8 ARG 2049 H 0.02 0.30 -0.53 -0.55 8.46 7.70 2k7qA8 ARG 2049 HA -0.02 0.05 0.50 -0.75 4.34 4.11 2k7qA8 ARG 2049 HB2 -0.03 0.14 -0.02 -0.04 1.90 1.95 2k7qA8 ARG 2049 HB3 -0.04 -0.01 -0.20 -0.04 1.80 1.50 2k7qA8 ARG 2049 HG2 -0.00 -0.05 -0.06 -0.04 1.67 1.52 2k7qA8 ARG 2049 HG3 0.02 -0.11 -0.05 -0.04 1.67 1.49 2k7qA8 ARG 2049 HD2 0.02 0.04 0.09 -0.04 3.22 3.32 2k7qA8 ARG 2049 HD3 -0.01 0.09 0.07 -0.04 3.22 3.33 2k7qA8 VAL 2050 H -0.06 0.50 -0.16 -0.55 8.24 7.97 2k7qA8 VAL 2050 HA -0.19 -0.00 0.56 -0.75 4.13 3.75 2k7qA8 VAL 2050 HB -0.10 0.10 0.12 -0.04 2.12 2.20 2k7qA8 VAL 2050 HG13 -0.15 -0.02 -0.15 -0.04 0.97 0.60 2k7qA8 VAL 2050 HG23 -0.58 -0.02 -0.06 -0.04 0.95 0.24 2k7qA8 ARG 2051 H -0.09 0.50 0.37 -0.55 8.46 8.69 2k7qA8 ARG 2051 HA 0.00 0.22 0.81 -0.75 4.34 4.62 2k7qA8 ARG 2051 HB2 -0.03 -0.11 0.07 -0.04 1.90 1.79 2k7qA8 ARG 2051 HB3 -0.01 -0.02 0.10 -0.04 1.80 1.83 2k7qA8 ARG 2051 HG2 -0.04 0.15 -0.20 -0.04 1.67 1.53 2k7qA8 ARG 2051 HG3 -0.02 -0.08 -0.04 -0.04 1.67 1.49 2k7qA8 ARG 2051 HD2 0.00 -0.07 -0.01 -0.04 3.22 3.10 2k7qA8 ARG 2051 HD3 -0.01 0.26 -0.19 -0.04 3.22 3.24 2k7qA8 VAL 2052 H 0.01 0.29 0.23 -0.55 8.24 8.23 2k7qA8 VAL 2052 HA -0.01 0.08 0.83 -0.75 4.13 4.27 2k7qA8 VAL 2052 HB -0.10 0.05 0.10 -0.04 2.12 2.13 2k7qA8 VAL 2052 HG13 0.00 -0.02 -0.19 -0.04 0.97 0.72 2k7qA8 VAL 2052 HG23 -0.17 0.01 -0.12 -0.04 0.95 0.63 2k7qA8 SER 2053 H 0.01 0.70 0.38 -0.55 8.46 9.00 2k7qA8 SER 2053 HA 0.01 0.15 0.63 -0.75 4.49 4.53 2k7qA8 SER 2053 HB2 0.01 0.10 -0.27 -0.04 3.95 3.75 2k7qA8 SER 2053 HB3 0.01 -0.05 -0.06 -0.04 3.93 3.79 2k7qA8 GLY 2054 H 0.04 0.14 0.15 -0.55 8.43 8.22 2k7qA8 GLY 2054 HA2 0.05 0.01 0.43 -0.51 4.01 3.99 2k7qA8 GLY 2054 HA3 0.09 0.12 0.85 -0.51 4.01 4.55 2k7qA8 GLN 2055 H 0.07 0.16 0.25 -0.55 8.47 8.40 2k7qA8 GLN 2055 HA 0.13 0.08 0.38 -0.75 4.36 4.20 2k7qA8 GLN 2055 HB2 0.05 -0.02 0.18 -0.04 2.15 2.32 2k7qA8 GLN 2055 HB3 0.06 0.04 0.21 -0.04 2.02 2.29 2k7qA8 GLN 2055 HG2 0.05 0.11 0.02 -0.04 2.40 2.54 2k7qA8 GLN 2055 HG3 0.05 -0.02 0.13 -0.04 2.39 2.51 2k7qA8 GLN 2055 HE21 0.04 0.00 0.01 -0.04 6.97 6.97 2k7qA8 GLN 2055 HE22 0.06 0.01 -0.01 -0.04 7.69 7.71 2k7qA8 GLY 2056 H 0.12 0.49 0.05 -0.55 8.43 8.54 2k7qA8 GLY 2056 HA2 0.06 0.28 0.34 -0.51 4.01 4.19 2k7qA8 GLY 2056 HA3 0.23 -0.02 0.13 -0.51 4.01 3.85 2k7qA8 LEU 2057 H -0.12 0.20 -0.67 -0.55 8.37 7.22 2k7qA8 LEU 2057 HA -0.49 0.12 0.54 -0.75 4.35 3.77 2k7qA8 LEU 2057 HB2 -0.63 0.09 -0.07 -0.04 1.64 0.99 2k7qA8 LEU 2057 HB3 -1.05 0.01 0.00 -0.04 1.64 0.56 2k7qA8 LEU 2057 HG -0.52 -0.08 -0.23 -0.04 1.64 0.77 2k7qA8 LEU 2057 HD13 -0.63 -0.00 -0.18 -0.04 0.93 0.08 2k7qA8 LEU 2057 HD23 -1.36 0.01 -0.16 -0.04 0.89 -0.65 2k7qA8 HIS 2058 H -0.03 0.36 -0.01 -0.55 8.41 8.19 2k7qA8 HIS 2058 HA 0.02 0.26 0.86 -0.75 4.63 5.02 2k7qA8 HIS 2058 HB2 -0.01 0.01 0.15 -0.04 3.26 3.38 2k7qA8 HIS 2058 HB3 0.01 -0.04 0.07 -0.04 3.20 3.20 2k7qA8 HIS 2058 HD2 -0.03 0.05 -0.03 -0.04 6.97 6.92 2k7qA8 HIS 2058 HE1 0.11 -0.00 -0.03 -0.04 7.75 7.79 2k7qA8 GLU 2059 H 0.07 0.57 0.35 -0.55 8.60 9.05 2k7qA8 GLU 2059 HA -0.02 0.29 0.93 -0.75 4.29 4.73 2k7qA8 GLU 2059 HB2 0.00 -0.08 0.06 -0.04 2.09 2.03 2k7qA8 GLU 2059 HB3 -0.09 0.03 0.09 -0.04 1.99 1.98 2k7qA8 GLU 2059 HG2 0.01 0.10 -0.01 -0.04 2.34 2.40 2k7qA8 GLU 2059 HG3 0.06 -0.09 -0.30 -0.04 2.34 1.96 2k7qA8 GLY 2060 H -0.17 0.61 0.35 -0.55 8.43 8.68 2k7qA8 GLY 2060 HA2 -0.17 0.06 0.60 -0.51 4.01 3.99 2k7qA8 GLY 2060 HA3 -0.17 0.06 0.27 -0.51 4.01 3.67 2k7qA8 HIS 2061 H -0.12 0.30 0.20 -0.55 8.41 8.24 2k7qA8 HIS 2061 HA -0.12 0.27 0.92 -0.75 4.63 4.95 2k7qA8 HIS 2061 HB2 -0.09 0.09 0.02 -0.04 3.26 3.25 2k7qA8 HIS 2061 HB3 -0.09 -0.10 0.06 -0.04 3.20 3.03 2k7qA8 HIS 2061 HD2 -0.04 -0.01 -0.01 -0.04 6.97 6.87 2k7qA8 HIS 2061 HE1 -0.02 -0.02 -0.11 -0.04 7.75 7.56 2k7qA8 THR 2062 H -0.23 0.36 0.27 -0.55 8.28 8.13 2k7qA8 THR 2062 HA -0.23 0.49 0.36 -0.75 4.39 4.26 2k7qA8 THR 2062 HB -0.79 0.13 0.02 -0.04 4.32 3.65 2k7qA8 THR 2062 HG23 -0.19 0.04 -0.35 -0.04 1.22 0.68 2k7qA8 PHE 2063 H -0.26 0.02 -0.08 -0.55 8.34 7.47 2k7qA8 PHE 2063 HA -0.00 0.20 0.64 -0.75 4.62 4.70 2k7qA8 PHE 2063 HB2 -0.00 -0.01 0.00 -0.04 3.15 3.09 2k7qA8 PHE 2063 HB3 -0.00 -0.00 0.11 -0.04 3.06 3.12 2k7qA8 PHE 2063 HD2 0.01 0.07 -0.11 -0.04 7.28 7.21 2k7qA8 PHE 2063 HE2 0.02 0.01 -0.09 -0.04 7.38 7.28 2k7qA8 PHE 2063 HZ 0.02 0.12 -0.54 -0.04 7.32 6.89 2k7qA8 GLU 2064 H 0.01 0.28 -0.27 -0.55 8.60 8.08 2k7qA8 GLU 2064 HA 0.01 0.15 0.61 -0.75 4.29 4.31 2k7qA8 GLU 2064 HB2 -0.05 -0.08 -0.05 -0.04 2.09 1.86 2k7qA8 GLU 2064 HB3 -0.04 0.09 -0.01 -0.04 1.99 1.99 2k7qA8 GLU 2064 HG2 -0.00 0.09 -0.00 -0.04 2.34 2.38 2k7qA8 GLU 2064 HG3 0.02 -0.11 -0.42 -0.04 2.34 1.79 2k7qA8 PRO 2065 HA -0.16 0.17 0.45 -0.51 4.44 4.39 2k7qA8 PRO 2065 HB2 -0.08 0.04 -0.12 -0.04 2.28 2.08 2k7qA8 PRO 2065 HB3 -0.06 -0.02 -0.11 -0.04 2.02 1.78 2k7qA8 PRO 2065 HG2 -0.04 0.00 0.03 -0.04 2.03 1.97 2k7qA8 PRO 2065 HG3 -0.03 0.02 -0.01 -0.04 2.03 1.97 2k7qA8 PRO 2065 HD2 -0.03 0.07 0.17 -0.04 3.68 3.85 2k7qA8 PRO 2065 HD3 -0.02 0.14 0.08 -0.04 3.65 3.81 2k7qA8 ALA 2066 H -0.42 0.65 0.45 -0.55 8.40 8.54 2k7qA8 ALA 2066 HA -0.07 0.06 0.82 -0.75 4.34 4.40 2k7qA8 ALA 2066 HB3 -0.41 -0.00 0.19 -0.04 1.41 1.15 2k7qA8 GLU 2067 H 0.04 0.13 0.25 -0.55 8.60 8.48 2k7qA8 GLU 2067 HA 0.01 0.36 1.02 -0.75 4.29 4.93 2k7qA8 GLU 2067 HB2 -0.04 0.03 0.04 -0.04 2.09 2.08 2k7qA8 GLU 2067 HB3 -0.02 0.05 -0.18 -0.04 1.99 1.79 2k7qA8 GLU 2067 HG2 0.02 -0.01 0.06 -0.04 2.34 2.37 2k7qA8 GLU 2067 HG3 0.03 -0.10 -0.14 -0.04 2.34 2.09 2k7qA8 PHE 2068 H -0.20 0.69 0.37 -0.55 8.34 8.64 2k7qA8 PHE 2068 HA -0.03 -0.01 0.69 -0.75 4.62 4.51 2k7qA8 PHE 2068 HB2 -0.11 0.20 0.06 -0.04 3.15 3.26 2k7qA8 PHE 2068 HB3 -0.05 -0.10 -0.24 -0.04 3.06 2.63 2k7qA8 PHE 2068 HD2 -0.00 -0.02 -0.38 -0.04 7.28 6.83 2k7qA8 PHE 2068 HE2 -0.02 0.00 -0.24 -0.04 7.38 7.08 2k7qA8 PHE 2068 HZ -0.09 -0.01 -0.21 -0.04 7.32 6.98 2k7qA8 ILE 2069 H 0.11 0.76 0.38 -0.55 8.25 8.95 2k7qA8 ILE 2069 HA -0.06 0.28 1.00 -0.75 4.18 4.65 2k7qA8 ILE 2069 HB 0.01 -0.04 0.01 -0.04 1.89 1.83 2k7qA8 ILE 2069 HG12 -0.02 -0.03 -0.12 -0.04 1.49 1.28 2k7qA8 ILE 2069 HG13 -0.04 0.04 -0.20 -0.04 1.21 0.97 2k7qA8 ILE 2069 HG23 -0.01 -0.01 -0.25 -0.04 0.93 0.62 2k7qA8 ILE 2069 HD13 -0.03 0.01 -0.25 -0.04 0.88 0.57 2k7qA8 ILE 2070 H -0.03 0.69 0.36 -0.55 8.25 8.73 2k7qA8 ILE 2070 HA 0.01 0.19 0.98 -0.75 4.18 4.60 2k7qA8 ILE 2070 HB -0.01 -0.04 0.11 -0.04 1.89 1.90 2k7qA8 ILE 2070 HG12 0.13 0.06 -0.17 -0.04 1.49 1.47 2k7qA8 ILE 2070 HG13 0.04 -0.01 -0.26 -0.04 1.21 0.94 2k7qA8 ILE 2070 HG23 -0.02 0.01 -0.17 -0.04 0.93 0.70 2k7qA8 ILE 2070 HD13 0.10 -0.00 -0.16 -0.04 0.88 0.78 2k7qA8 ASP 2071 H -0.04 0.83 0.27 -0.55 8.40 8.91 2k7qA8 ASP 2071 HA -0.05 0.02 0.84 -0.75 4.63 4.69 2k7qA8 ASP 2071 HB2 -0.03 -0.02 -0.14 -0.04 2.71 2.49 2k7qA8 ASP 2071 HB3 -0.04 0.06 0.05 -0.04 2.70 2.73 2k7qA8 THR 2072 H -0.09 0.20 0.12 -0.55 8.28 7.97 2k7qA8 THR 2072 HA -0.26 0.20 0.71 -0.75 4.39 4.29 2k7qA8 THR 2072 HB -0.24 0.05 -0.10 -0.04 4.32 3.99 2k7qA8 THR 2072 HG23 -0.32 0.01 -0.24 -0.04 1.22 0.62 2k7qA8 ARG 2073 H -0.08 0.06 0.06 -0.55 8.46 7.95 2k7qA8 ARG 2073 HA -0.11 0.17 0.31 -0.75 4.34 3.96 2k7qA8 ARG 2073 HB2 -0.06 0.04 0.12 -0.04 1.90 1.95 2k7qA8 ARG 2073 HB3 -0.05 0.05 0.10 -0.04 1.80 1.86 2k7qA8 ARG 2073 HG2 -0.06 0.03 -0.12 -0.04 1.67 1.48 2k7qA8 ARG 2073 HG3 -0.04 0.04 -0.02 -0.04 1.67 1.61 2k7qA8 ARG 2073 HD2 -0.05 -0.16 0.05 -0.04 3.22 3.01 2k7qA8 ARG 2073 HD3 -0.04 0.03 -0.03 -0.04 3.22 3.14 2k7qA8 ASP 2074 H -0.09 0.05 -0.33 -0.55 8.40 7.48 2k7qA8 ASP 2074 HA -0.07 0.10 0.52 -0.75 4.63 4.42 2k7qA8 ASP 2074 HB2 -0.05 -0.09 0.03 -0.04 2.71 2.55 2k7qA8 ASP 2074 HB3 -0.07 0.18 -0.02 -0.04 2.70 2.76 2k7qA8 ALA 2075 H -0.15 0.19 -0.49 -0.55 8.40 7.40 2k7qA8 ALA 2075 HA -0.04 0.13 0.54 -0.75 4.34 4.21 2k7qA8 ALA 2075 HB3 -0.30 0.02 -0.18 -0.04 1.41 0.90 2k7qA8 GLY 2076 H -0.15 0.14 -0.42 -0.55 8.43 7.46 2k7qA8 GLY 2076 HA2 -0.47 -0.03 0.34 -0.51 4.01 3.34 2k7qA8 GLY 2076 HA3 -0.29 0.19 0.61 -0.51 4.01 4.01 2k7qA8 TYR 2077 H -0.01 0.76 0.49 -0.55 8.29 8.99 2k7qA8 TYR 2077 HA 0.04 0.22 0.95 -0.75 4.56 5.02 2k7qA8 TYR 2077 HB2 -0.11 -0.01 0.18 -0.04 3.06 3.08 2k7qA8 TYR 2077 HB3 -0.14 -0.01 0.28 -0.04 2.98 3.07 2k7qA8 TYR 2077 HD2 -0.17 0.05 0.13 -0.04 7.15 7.12 2k7qA8 TYR 2077 HE2 -0.18 0.06 0.07 -0.04 6.85 6.75 2k7qA8 GLY 2078 H 0.18 0.68 0.37 -0.55 8.43 9.11 2k7qA8 GLY 2078 HA2 -0.11 0.04 0.35 -0.51 4.01 3.78 2k7qA8 GLY 2078 HA3 -0.55 0.07 0.66 -0.51 4.01 3.68 2k7qA8 GLY 2079 H -0.19 0.14 0.21 -0.55 8.43 8.04 2k7qA8 GLY 2079 HA2 0.05 0.12 0.81 -0.51 4.01 4.48 2k7qA8 GLY 2079 HA3 -0.01 0.02 0.35 -0.51 4.01 3.86 2k7qA8 LEU 2080 H 0.14 0.61 0.39 -0.55 8.37 8.96 2k7qA8 LEU 2080 HA 0.27 0.22 0.97 -0.75 4.35 5.06 2k7qA8 LEU 2080 HB2 0.22 -0.04 0.03 -0.04 1.64 1.81 2k7qA8 LEU 2080 HB3 0.11 0.01 0.14 -0.04 1.64 1.87 2k7qA8 LEU 2080 HG 0.06 -0.06 -0.12 -0.04 1.64 1.48 2k7qA8 LEU 2080 HD13 0.10 0.02 -0.21 -0.04 0.93 0.80 2k7qA8 LEU 2080 HD23 0.08 0.03 -0.15 -0.04 0.89 0.82 2k7qA8 SER 2081 H 0.13 0.84 0.39 -0.55 8.46 9.27 2k7qA8 SER 2081 HA 0.08 0.18 0.98 -0.75 4.49 4.98 2k7qA8 SER 2081 HB2 0.06 -0.06 -0.09 -0.04 3.95 3.81 2k7qA8 SER 2081 HB3 0.08 -0.04 -0.01 -0.04 3.93 3.92 2k7qA8 LEU 2082 H 0.10 0.67 0.39 -0.55 8.37 8.97 2k7qA8 LEU 2082 HA 0.10 0.30 1.00 -0.75 4.35 5.00 2k7qA8 LEU 2082 HB2 0.10 -0.03 -0.38 -0.04 1.64 1.29 2k7qA8 LEU 2082 HB3 0.08 -0.05 -0.08 -0.04 1.64 1.55 2k7qA8 LEU 2082 HG 0.13 0.15 0.01 -0.04 1.64 1.88 2k7qA8 LEU 2082 HD13 0.19 -0.02 -0.18 -0.04 0.93 0.88 2k7qA8 LEU 2082 HD23 0.09 -0.02 -0.33 -0.04 0.89 0.59 2k7qA8 SER 2083 H 0.09 0.54 0.36 -0.55 8.46 8.90 2k7qA8 SER 2083 HA 0.09 0.19 0.75 -0.75 4.49 4.76 2k7qA8 SER 2083 HB2 0.08 0.08 0.09 -0.04 3.95 4.16 2k7qA8 SER 2083 HB3 0.10 0.01 -0.04 -0.04 3.93 3.96 2k7qA8 ILE 2084 H 0.04 0.73 0.38 -0.55 8.25 8.86 2k7qA8 ILE 2084 HA -0.01 0.32 1.01 -0.75 4.18 4.75 2k7qA8 ILE 2084 HB -0.07 -0.07 0.04 -0.04 1.89 1.74 2k7qA8 ILE 2084 HG12 -0.17 0.08 -0.13 -0.04 1.49 1.23 2k7qA8 ILE 2084 HG13 -0.07 -0.10 -0.40 -0.04 1.21 0.60 2k7qA8 ILE 2084 HG23 -0.18 0.02 -0.17 -0.04 0.93 0.56 2k7qA8 ILE 2084 HD13 -0.66 0.00 -0.21 -0.04 0.88 -0.03 2k7qA8 GLU 2085 H 0.06 0.72 0.38 -0.55 8.60 9.21 2k7qA8 GLU 2085 HA 0.06 0.15 0.93 -0.75 4.29 4.67 2k7qA8 GLU 2085 HB2 0.01 0.09 0.14 -0.04 2.09 2.28 2k7qA8 GLU 2085 HB3 0.03 -0.05 -0.11 -0.04 1.99 1.83 2k7qA8 GLU 2085 HG2 0.03 0.08 0.05 -0.04 2.34 2.46 2k7qA8 GLU 2085 HG3 0.00 -0.02 -0.09 -0.04 2.34 2.20 2k7qA8 GLY 2086 H -0.04 0.33 0.25 -0.55 8.43 8.43 2k7qA8 GLY 2086 HA2 -0.23 0.09 0.48 -0.51 4.01 3.83 2k7qA8 GLY 2086 HA3 -0.69 0.10 0.50 -0.51 4.01 3.40 2k7qA8 PRO 2087 HA -0.12 0.06 0.40 -0.51 4.44 4.27 2k7qA8 PRO 2087 HB2 -0.07 0.02 0.03 -0.04 2.28 2.21 2k7qA8 PRO 2087 HB3 -0.13 -0.02 0.12 -0.04 2.02 1.94 2k7qA8 PRO 2087 HG2 -0.27 0.05 -0.18 -0.04 2.03 1.59 2k7qA8 PRO 2087 HG3 -0.22 0.06 -0.16 -0.04 2.03 1.66 2k7qA8 PRO 2087 HD2 -1.88 0.10 0.01 -0.04 3.68 1.87 2k7qA8 PRO 2087 HD3 -0.50 0.22 0.14 -0.04 3.65 3.48 2k7qA8 SER 2088 H -0.10 0.19 -0.37 -0.55 8.46 7.63 2k7qA8 SER 2088 HA 0.04 0.09 0.41 -0.75 4.49 4.28 2k7qA8 SER 2088 HB2 0.07 0.10 -0.20 -0.04 3.95 3.88 2k7qA8 SER 2088 HB3 0.17 -0.05 -0.08 -0.04 3.93 3.93 2k7qA8 LYS 2089 H 0.08 0.11 0.10 -0.55 8.42 8.15 2k7qA8 LYS 2089 HA 0.10 0.09 0.52 -0.75 4.32 4.27 2k7qA8 LYS 2089 HB2 0.06 -0.00 0.06 -0.04 1.87 1.94 2k7qA8 LYS 2089 HB3 0.06 -0.01 0.03 -0.04 1.79 1.83 2k7qA8 LYS 2089 HG2 0.05 0.07 -0.09 -0.04 1.46 1.46 2k7qA8 LYS 2089 HG3 0.06 0.02 -0.04 -0.04 1.46 1.46 2k7qA8 LYS 2089 HD2 0.04 0.03 0.01 -0.04 1.69 1.72 2k7qA8 LYS 2089 HD3 0.04 -0.01 -0.00 -0.04 1.68 1.67 2k7qA8 LYS 2089 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.92 2k7qA8 LYS 2089 HE3 0.04 0.00 -0.09 -0.04 2.99 2.90 2k7qA8 VAL 2090 H 0.09 0.18 0.12 -0.55 8.24 8.08 2k7qA8 VAL 2090 HA 0.09 0.18 0.80 -0.75 4.13 4.45 2k7qA8 VAL 2090 HB 0.17 0.02 -0.14 -0.04 2.12 2.13 2k7qA8 VAL 2090 HG13 0.14 0.03 -0.31 -0.04 0.97 0.78 2k7qA8 VAL 2090 HG23 0.05 -0.01 -0.24 -0.04 0.95 0.72 2k7qA8 ASP 2091 H 0.07 0.20 0.16 -0.55 8.40 8.28 2k7qA8 ASP 2091 HA 0.03 0.12 0.85 -0.75 4.63 4.87 2k7qA8 ASP 2091 HB2 0.02 0.06 0.04 -0.04 2.71 2.79 2k7qA8 ASP 2091 HB3 0.03 0.01 0.10 -0.04 2.70 2.80 2k7qA8 ILE 2092 H 0.01 0.20 0.16 -0.55 8.25 8.07 2k7qA8 ILE 2092 HA 0.07 0.26 0.93 -0.75 4.18 4.70 2k7qA8 ILE 2092 HB -0.01 0.01 -0.00 -0.04 1.89 1.85 2k7qA8 ILE 2092 HG12 0.01 0.04 -0.25 -0.04 1.49 1.25 2k7qA8 ILE 2092 HG13 0.02 0.01 -0.26 -0.04 1.21 0.94 2k7qA8 ILE 2092 HG23 0.01 -0.00 -0.21 -0.04 0.93 0.69 2k7qA8 ILE 2092 HD13 0.00 -0.01 -0.32 -0.04 0.88 0.51 2k7qA8 ASN 2093 H 0.02 0.74 0.36 -0.55 8.53 9.09 2k7qA8 ASN 2093 HA -0.01 0.12 0.80 -0.75 4.76 4.92 2k7qA8 ASN 2093 HB2 -0.01 -0.02 -0.03 -0.04 2.88 2.77 2k7qA8 ASN 2093 HB3 -0.02 0.01 0.05 -0.04 2.79 2.79 2k7qA8 ASN 2093 HD21 0.02 0.14 -0.25 -0.04 7.03 6.90 2k7qA8 ASN 2093 HD22 0.02 -0.04 -0.27 -0.04 7.74 7.41 2k7qA8 THR 2094 H -0.03 0.23 0.21 -0.55 8.28 8.15 2k7qA8 THR 2094 HA -0.08 0.28 0.90 -0.75 4.39 4.73 2k7qA8 THR 2094 HB -0.04 -0.00 0.03 -0.04 4.32 4.26 2k7qA8 THR 2094 HG23 -0.05 -0.00 -0.23 -0.04 1.22 0.90 2k7qA8 GLU 2095 H -0.06 0.62 0.26 -0.55 8.60 8.87 2k7qA8 GLU 2095 HA -0.02 0.08 0.58 -0.75 4.29 4.16 2k7qA8 GLU 2095 HB2 -0.03 0.09 -0.17 -0.04 2.09 1.94 2k7qA8 GLU 2095 HB3 -0.04 -0.08 -0.01 -0.04 1.99 1.82 2k7qA8 GLU 2095 HG2 -0.02 -0.04 -0.08 -0.04 2.34 2.16 2k7qA8 GLU 2095 HG3 -0.02 0.07 -0.30 -0.04 2.34 2.05 2k7qA8 ASP 2096 H -0.02 0.18 0.13 -0.55 8.40 8.15 2k7qA8 ASP 2096 HA -0.02 0.12 0.80 -0.75 4.63 4.78 2k7qA8 ASP 2096 HB2 -0.00 -0.01 0.09 -0.04 2.71 2.75 2k7qA8 ASP 2096 HB3 -0.01 -0.02 0.17 -0.04 2.70 2.81 2k7qA8 LEU 2097 H -0.02 0.66 0.34 -0.55 8.37 8.81 2k7qA8 LEU 2097 HA -0.02 0.13 0.54 -0.75 4.35 4.24 2k7qA8 LEU 2097 HB2 -0.02 -0.07 0.08 -0.04 1.64 1.59 2k7qA8 LEU 2097 HB3 -0.02 -0.08 0.10 -0.04 1.64 1.60 2k7qA8 LEU 2097 HG -0.03 0.10 -0.02 -0.04 1.64 1.65 2k7qA8 LEU 2097 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.75 2k7qA8 LEU 2097 HD23 -0.03 0.01 -0.17 -0.04 0.89 0.66 2k7qA8 GLU 2098 H -0.01 0.17 0.17 -0.55 8.60 8.38 2k7qA8 GLU 2098 HA -0.00 0.16 0.36 -0.75 4.29 4.05 2k7qA8 GLU 2098 HB2 -0.00 -0.04 0.10 -0.04 2.09 2.11 2k7qA8 GLU 2098 HB3 -0.00 0.06 0.09 -0.04 1.99 2.10 2k7qA8 GLU 2098 HG2 -0.00 0.06 0.05 -0.04 2.34 2.41 2k7qA8 GLU 2098 HG3 -0.01 -0.03 0.10 -0.04 2.34 2.36 2k7qA8 ASP 2099 H -0.01 -0.01 -0.29 -0.55 8.40 7.55 2k7qA8 ASP 2099 HA -0.00 0.16 0.58 -0.75 4.63 4.61 2k7qA8 ASP 2099 HB2 -0.01 0.00 0.05 -0.04 2.71 2.71 2k7qA8 ASP 2099 HB3 -0.01 -0.08 0.00 -0.04 2.70 2.57 2k7qA8 GLY 2100 H -0.01 0.39 -0.35 -0.55 8.43 7.91 2k7qA8 GLY 2100 HA2 -0.01 0.10 0.27 -0.51 4.01 3.87 2k7qA8 GLY 2100 HA3 -0.01 0.11 0.61 -0.51 4.01 4.21 2k7qA8 THR 2101 H -0.02 -0.06 -0.19 -0.55 8.28 7.47 2k7qA8 THR 2101 HA -0.03 0.15 0.76 -0.75 4.39 4.52 2k7qA8 THR 2101 HB -0.03 0.08 0.01 -0.04 4.32 4.33 2k7qA8 THR 2101 HG23 -0.02 0.00 -0.06 -0.04 1.22 1.10 2k7qA8 CYS 2102 H -0.03 0.51 0.31 -0.55 8.50 8.74 2k7qA8 CYS 2102 HA -0.04 0.20 1.00 -0.75 4.58 4.98 2k7qA8 CYS 2102 HB2 -0.02 0.03 -0.03 -0.04 2.97 2.92 2k7qA8 CYS 2102 HB3 -0.03 -0.04 0.12 -0.04 2.97 2.97 2k7qA8 ARG 2103 H -0.06 0.70 0.35 -0.55 8.46 8.90 2k7qA8 ARG 2103 HA -0.14 0.17 0.91 -0.75 4.34 4.54 2k7qA8 ARG 2103 HB2 -0.06 -0.06 0.04 -0.04 1.90 1.77 2k7qA8 ARG 2103 HB3 -0.07 0.02 0.12 -0.04 1.80 1.83 2k7qA8 ARG 2103 HG2 -0.11 -0.02 -0.43 -0.04 1.67 1.07 2k7qA8 ARG 2103 HG3 -0.12 0.04 -0.06 -0.04 1.67 1.50 2k7qA8 ARG 2103 HD2 -0.05 -0.02 -0.11 -0.04 3.22 3.00 2k7qA8 ARG 2103 HD3 -0.06 0.02 -0.16 -0.04 3.22 2.98 2k7qA8 VAL 2104 H -0.42 0.79 0.41 -0.55 8.24 8.46 2k7qA8 VAL 2104 HA -0.24 0.22 0.93 -0.75 4.13 4.29 2k7qA8 VAL 2104 HB -1.81 -0.02 0.02 -0.04 2.12 0.27 2k7qA8 VAL 2104 HG13 -0.18 0.02 -0.12 -0.04 0.97 0.64 2k7qA8 VAL 2104 HG23 -0.23 -0.00 -0.22 -0.04 0.95 0.45 2k7qA8 THR 2105 H -0.11 0.71 0.29 -0.55 8.28 8.62 2k7qA8 THR 2105 HA -0.00 0.30 0.94 -0.75 4.39 4.87 2k7qA8 THR 2105 HB -0.03 0.01 -0.09 -0.04 4.32 4.17 2k7qA8 THR 2105 HG23 -0.06 0.01 -0.20 -0.04 1.22 0.93 2k7qA8 TYR 2106 H -0.04 0.56 0.30 -0.55 8.29 8.56 2k7qA8 TYR 2106 HA -0.02 0.24 0.69 -0.75 4.56 4.71 2k7qA8 TYR 2106 HB2 -0.01 0.03 -0.06 -0.04 3.06 2.98 2k7qA8 TYR 2106 HB3 0.02 0.00 -0.25 -0.04 2.98 2.70 2k7qA8 TYR 2106 HD2 0.01 -0.04 -0.33 -0.04 7.15 6.75 2k7qA8 TYR 2106 HE2 -0.11 0.02 -0.18 -0.04 6.85 6.54 2k7qA8 CYS 2107 H 0.04 0.24 0.14 -0.55 8.50 8.38 2k7qA8 CYS 2107 HA -0.20 0.23 0.81 -0.75 4.58 4.66 2k7qA8 CYS 2107 HB2 -0.04 -0.05 -0.10 -0.04 2.97 2.74 2k7qA8 CYS 2107 HB3 0.00 -0.07 0.13 -0.04 2.97 2.99 2k7qA8 PRO 2108 HA -0.13 0.02 0.46 -0.51 4.44 4.28 2k7qA8 PRO 2108 HB2 -0.56 0.12 -0.10 -0.04 2.28 1.70 2k7qA8 PRO 2108 HB3 -0.84 -0.02 -0.09 -0.04 2.02 1.02 2k7qA8 PRO 2108 HG2 -0.24 0.12 -0.04 -0.04 2.03 1.82 2k7qA8 PRO 2108 HG3 -0.37 -0.03 -0.04 -0.04 2.03 1.54 2k7qA8 PRO 2108 HD2 -0.29 0.29 0.25 -0.04 3.68 3.89 2k7qA8 PRO 2108 HD3 -0.72 0.11 -0.05 -0.04 3.65 2.95 2k7qA8 THR 2109 H 0.06 0.22 0.14 -0.55 8.28 8.16 2k7qA8 THR 2109 HA 0.04 0.17 0.22 -0.75 4.39 4.06 2k7qA8 THR 2109 HB 0.10 -0.04 0.09 -0.04 4.32 4.43 2k7qA8 THR 2109 HG23 0.10 -0.02 -0.04 -0.04 1.22 1.23 2k7qA8 GLU 2110 H 0.18 0.02 -0.19 -0.55 8.60 8.07 2k7qA8 GLU 2110 HA 0.06 0.12 0.68 -0.75 4.29 4.40 2k7qA8 GLU 2110 HB2 0.12 -0.09 -0.14 -0.04 2.09 1.94 2k7qA8 GLU 2110 HB3 0.05 0.12 -0.04 -0.04 1.99 2.08 2k7qA8 GLU 2110 HG2 0.08 -0.10 -0.10 -0.04 2.34 2.18 2k7qA8 GLU 2110 HG3 0.05 0.07 -0.07 -0.04 2.34 2.35 2k7qA8 PRO 2111 HA 0.05 0.14 0.34 -0.51 4.44 4.46 2k7qA8 PRO 2111 HB2 0.00 0.04 0.01 -0.04 2.28 2.30 2k7qA8 PRO 2111 HB3 -0.04 -0.08 -0.13 -0.04 2.02 1.74 2k7qA8 PRO 2111 HG2 0.02 0.02 -0.03 -0.04 2.03 1.99 2k7qA8 PRO 2111 HG3 0.01 0.01 -0.02 -0.04 2.03 1.98 2k7qA8 PRO 2111 HD2 0.03 0.05 0.19 -0.04 3.68 3.91 2k7qA8 PRO 2111 HD3 -0.00 0.18 0.16 -0.04 3.65 3.95 2k7qA8 GLY 2112 H 0.05 0.59 0.28 -0.55 8.43 8.80 2k7qA8 GLY 2112 HA2 0.01 -0.02 0.33 -0.51 4.01 3.82 2k7qA8 GLY 2112 HA3 -0.02 0.11 0.75 -0.51 4.01 4.34 2k7qA8 ASN 2113 H -0.07 0.20 0.15 -0.55 8.53 8.27 2k7qA8 ASN 2113 HA 0.11 0.33 0.96 -0.75 4.76 5.40 2k7qA8 ASN 2113 HB2 0.01 -0.05 -0.12 -0.04 2.88 2.68 2k7qA8 ASN 2113 HB3 -0.01 -0.04 0.03 -0.04 2.79 2.73 2k7qA8 ASN 2113 HD21 0.03 -0.05 -0.16 -0.04 7.03 6.80 2k7qA8 ASN 2113 HD22 0.04 0.03 -0.39 -0.04 7.74 7.38 2k7qA8 TYR 2114 H 0.26 0.63 0.28 -0.55 8.29 8.91 2k7qA8 TYR 2114 HA 0.01 0.19 1.03 -0.75 4.56 5.04 2k7qA8 TYR 2114 HB2 0.07 0.00 0.02 -0.04 3.06 3.11 2k7qA8 TYR 2114 HB3 0.00 0.05 -0.05 -0.04 2.98 2.94 2k7qA8 TYR 2114 HD2 0.04 0.01 -0.30 -0.04 7.15 6.86 2k7qA8 TYR 2114 HE2 0.04 0.18 -0.24 -0.04 6.85 6.80 2k7qA8 ILE 2115 H 0.07 0.73 0.38 -0.55 8.25 8.88 2k7qA8 ILE 2115 HA 0.04 0.33 0.90 -0.75 4.18 4.70 2k7qA8 ILE 2115 HB 0.02 -0.02 0.07 -0.04 1.89 1.92 2k7qA8 ILE 2115 HG12 0.00 -0.02 -0.11 -0.04 1.49 1.32 2k7qA8 ILE 2115 HG13 0.01 0.04 -0.20 -0.04 1.21 1.02 2k7qA8 ILE 2115 HG23 0.04 -0.02 -0.25 -0.04 0.93 0.65 2k7qA8 ILE 2115 HD13 0.00 0.01 -0.30 -0.04 0.88 0.56 2k7qA8 ILE 2116 H 0.03 0.65 0.30 -0.55 8.25 8.68 2k7qA8 ILE 2116 HA -0.02 0.25 1.03 -0.75 4.18 4.68 2k7qA8 ILE 2116 HB -0.14 -0.01 0.13 -0.04 1.89 1.82 2k7qA8 ILE 2116 HG12 -0.25 -0.02 -0.13 -0.04 1.49 1.05 2k7qA8 ILE 2116 HG13 -0.13 0.07 -0.21 -0.04 1.21 0.90 2k7qA8 ILE 2116 HG23 -0.21 -0.02 -0.19 -0.04 0.93 0.47 2k7qA8 ILE 2116 HD13 -0.44 -0.01 -0.14 -0.04 0.88 0.25 2k7qA8 ASN 2117 H 0.06 0.75 0.31 -0.55 8.53 9.10 2k7qA8 ASN 2117 HA 0.13 0.07 0.84 -0.75 4.76 5.04 2k7qA8 ASN 2117 HB2 0.12 -0.06 0.12 -0.04 2.88 3.02 2k7qA8 ASN 2117 HB3 0.29 0.02 -0.08 -0.04 2.79 2.99 2k7qA8 ASN 2117 HD21 0.06 -0.02 -0.15 -0.04 7.03 6.88 2k7qA8 ASN 2117 HD22 0.04 0.01 -0.18 -0.04 7.74 7.57 2k7qA8 ILE 2118 H -0.06 0.21 0.14 -0.55 8.25 7.99 2k7qA8 ILE 2118 HA 0.10 0.20 0.93 -0.75 4.18 4.66 2k7qA8 ILE 2118 HB 0.07 0.02 0.06 -0.04 1.89 2.00 2k7qA8 ILE 2118 HG12 0.10 -0.04 -0.28 -0.04 1.49 1.24 2k7qA8 ILE 2118 HG13 0.04 0.03 -0.15 -0.04 1.21 1.09 2k7qA8 ILE 2118 HG23 0.07 0.00 -0.15 -0.04 0.93 0.82 2k7qA8 ILE 2118 HD13 0.12 0.03 -0.21 -0.04 0.88 0.78 2k7qA8 LYS 2119 H 0.12 0.67 0.29 -0.55 8.42 8.95 2k7qA8 LYS 2119 HA 0.15 0.20 0.83 -0.75 4.32 4.75 2k7qA8 LYS 2119 HB2 0.19 -0.03 -0.34 -0.04 1.87 1.64 2k7qA8 LYS 2119 HB3 0.12 0.00 -0.04 -0.04 1.79 1.83 2k7qA8 LYS 2119 HG2 0.10 -0.02 -0.52 -0.04 1.46 0.98 2k7qA8 LYS 2119 HG3 0.12 0.02 -0.57 -0.04 1.46 0.99 2k7qA8 LYS 2119 HD2 0.05 -0.09 -0.22 -0.04 1.69 1.40 2k7qA8 LYS 2119 HD3 0.04 0.04 -0.27 -0.04 1.68 1.45 2k7qA8 LYS 2119 HE2 0.04 0.04 -0.20 -0.04 2.99 2.83 2k7qA8 LYS 2119 HE3 0.07 0.00 -0.24 -0.04 2.99 2.79 2k7qA8 PHE 2120 H 0.21 0.82 0.22 -0.55 8.34 9.04 2k7qA8 PHE 2120 HA 0.03 0.21 0.95 -0.75 4.62 5.05 2k7qA8 PHE 2120 HB2 0.02 -0.02 -0.17 -0.04 3.15 2.94 2k7qA8 PHE 2120 HB3 0.02 0.02 0.04 -0.04 3.06 3.10 2k7qA8 PHE 2120 HD2 0.01 -0.01 -0.52 -0.04 7.28 6.72 2k7qA8 PHE 2120 HE2 -0.00 0.07 -0.33 -0.04 7.38 7.08 2k7qA8 PHE 2120 HZ -0.02 0.06 -0.68 -0.04 7.32 6.63 2k7qA8 ALA 2121 H -0.22 0.65 0.26 -0.55 8.40 8.54 2k7qA8 ALA 2121 HA -0.17 -0.01 0.43 -0.75 4.34 3.84 2k7qA8 ALA 2121 HB3 -0.37 0.06 0.16 -0.04 1.41 1.22 2k7qA8 ASP 2122 H -0.02 0.09 -0.15 -0.55 8.40 7.77 2k7qA8 ASP 2122 HA 0.01 -0.02 0.21 -0.75 4.63 4.07 2k7qA8 ASP 2122 HB2 -0.02 -0.07 -0.23 -0.04 2.71 2.35 2k7qA8 ASP 2122 HB3 -0.01 0.20 0.10 -0.04 2.70 2.94 2k7qA8 GLN 2123 H 0.04 0.41 -0.68 -0.55 8.47 7.69 2k7qA8 GLN 2123 HA 0.06 0.08 0.71 -0.75 4.36 4.45 2k7qA8 GLN 2123 HB2 0.08 0.19 0.18 -0.04 2.15 2.56 2k7qA8 GLN 2123 HB3 0.07 -0.01 0.02 -0.04 2.02 2.05 2k7qA8 GLN 2123 HG2 0.03 -0.05 -0.00 -0.04 2.40 2.34 2k7qA8 GLN 2123 HG3 0.02 0.00 -0.14 -0.04 2.39 2.22 2k7qA8 GLN 2123 HE21 -0.02 0.47 0.27 -0.04 6.97 7.65 2k7qA8 GLN 2123 HE22 -0.00 -0.01 0.14 -0.04 7.69 7.79 2k7qA8 HIS 2124 H 0.14 0.13 0.15 -0.55 8.41 8.29 2k7qA8 HIS 2124 HA 0.04 0.07 0.54 -0.75 4.63 4.53 2k7qA8 HIS 2124 HB2 0.01 -0.04 0.10 -0.04 3.26 3.29 2k7qA8 HIS 2124 HB3 0.00 0.01 0.10 -0.04 3.20 3.26 2k7qA8 HIS 2124 HD2 0.02 -0.04 -0.19 -0.04 6.97 6.72 2k7qA8 HIS 2124 HE1 -0.05 0.02 -0.23 -0.04 7.75 7.44 2k7qA8 VAL 2125 H -0.06 0.60 0.39 -0.55 8.24 8.63 2k7qA8 VAL 2125 HA 0.03 0.04 0.31 -0.75 4.13 3.75 2k7qA8 VAL 2125 HB 0.00 0.21 0.06 -0.04 2.12 2.36 2k7qA8 VAL 2125 HG13 0.07 -0.04 -0.12 -0.04 0.97 0.84 2k7qA8 VAL 2125 HG23 0.01 0.03 -0.14 -0.04 0.95 0.80 2k7qA8 PRO 2126 HA -0.06 0.05 0.45 -0.51 4.44 4.36 2k7qA8 PRO 2126 HB2 -0.02 0.01 0.03 -0.04 2.28 2.26 2k7qA8 PRO 2126 HB3 -0.02 -0.02 0.13 -0.04 2.02 2.07 2k7qA8 PRO 2126 HG2 -0.00 0.13 0.13 -0.04 2.03 2.25 2k7qA8 PRO 2126 HG3 -0.00 0.06 0.14 -0.04 2.03 2.18 2k7qA8 PRO 2126 HD2 0.00 0.28 0.13 -0.04 3.68 4.06 2k7qA8 PRO 2126 HD3 0.01 0.01 0.01 -0.04 3.65 3.64 2k7qA8 GLY 2127 H -0.15 0.16 0.14 -0.55 8.43 8.03 2k7qA8 GLY 2127 HA2 -0.29 -0.02 0.34 -0.51 4.01 3.52 2k7qA8 GLY 2127 HA3 -0.21 0.11 0.66 -0.51 4.01 4.07 2k7qA8 SER 2128 H -0.38 0.37 -0.34 -0.55 8.46 7.56 2k7qA8 SER 2128 HA -0.74 0.00 0.51 -0.75 4.49 3.51 2k7qA8 SER 2128 HB2 -0.86 0.22 0.10 -0.04 3.95 3.37 2k7qA8 SER 2128 HB3 -0.63 -0.08 0.16 -0.04 3.93 3.33 2k7qA8 PRO 2129 HA -0.07 0.08 0.46 -0.51 4.44 4.41 2k7qA8 PRO 2129 HB2 0.01 0.01 -0.12 -0.04 2.28 2.14 2k7qA8 PRO 2129 HB3 0.10 -0.02 0.02 -0.04 2.02 2.08 2k7qA8 PRO 2129 HG2 -0.04 0.02 0.07 -0.04 2.03 2.05 2k7qA8 PRO 2129 HG3 0.02 -0.00 0.04 -0.04 2.03 2.05 2k7qA8 PRO 2129 HD2 -0.05 0.10 0.29 -0.04 3.68 3.99 2k7qA8 PRO 2129 HD3 0.14 0.05 0.16 -0.04 3.65 3.96 2k7qA8 PHE 2130 H 0.06 0.56 0.33 -0.55 8.34 8.73 2k7qA8 PHE 2130 HA -0.11 0.17 0.84 -0.75 4.62 4.77 2k7qA8 PHE 2130 HB2 -0.23 -0.09 0.24 -0.04 3.15 3.03 2k7qA8 PHE 2130 HB3 -0.27 0.22 0.08 -0.04 3.06 3.06 2k7qA8 PHE 2130 HD2 -0.23 0.03 -0.01 -0.04 7.28 7.02 2k7qA8 PHE 2130 HE2 -0.11 -0.04 -0.13 -0.04 7.38 7.07 2k7qA8 PHE 2130 HZ -0.08 0.04 -0.07 -0.04 7.32 7.17 2k7qA8 SER 2131 H 0.02 0.21 0.19 -0.55 8.46 8.33 2k7qA8 SER 2131 HA 0.04 0.16 0.71 -0.75 4.49 4.64 2k7qA8 SER 2131 HB2 0.02 -0.01 0.17 -0.04 3.95 4.09 2k7qA8 SER 2131 HB3 0.02 -0.03 -0.05 -0.04 3.93 3.84 2k7qA8 VAL 2132 H 0.07 0.80 0.29 -0.55 8.24 8.85 2k7qA8 VAL 2132 HA 0.04 0.18 0.42 -0.75 4.13 4.01 2k7qA8 VAL 2132 HB 0.13 -0.12 -0.03 -0.04 2.12 2.07 2k7qA8 VAL 2132 HG13 0.05 -0.04 -0.59 -0.04 0.97 0.35 2k7qA8 VAL 2132 HG23 -0.02 0.07 -0.32 -0.04 0.95 0.64 2k7qA8 LYS 2133 H 0.04 0.54 0.19 -0.55 8.42 8.63 2k7qA8 LYS 2133 HA 0.05 0.13 0.78 -0.75 4.32 4.53 2k7qA8 LYS 2133 HB2 0.03 0.01 0.12 -0.04 1.87 1.98 2k7qA8 LYS 2133 HB3 0.01 0.00 0.25 -0.04 1.79 2.01 2k7qA8 LYS 2133 HG2 -0.01 -0.02 -0.18 -0.04 1.46 1.22 2k7qA8 LYS 2133 HG3 0.01 0.03 0.02 -0.04 1.46 1.48 2k7qA8 LYS 2133 HD2 0.01 0.00 0.01 -0.04 1.69 1.68 2k7qA8 LYS 2133 HD3 0.00 -0.03 0.01 -0.04 1.68 1.63 2k7qA8 LYS 2133 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 2k7qA8 LYS 2133 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.92 2k7qA8 VAL 2134 H 0.06 0.81 0.39 -0.55 8.24 8.96 2k7qA8 VAL 2134 HA -0.10 0.12 0.72 -0.75 4.13 4.12 2k7qA8 VAL 2134 HB 0.17 -0.04 -0.01 -0.04 2.12 2.21 2k7qA8 VAL 2134 HG13 -0.07 0.01 -0.44 -0.04 0.97 0.43 2k7qA8 VAL 2134 HG23 -0.03 0.00 -0.28 -0.04 0.95 0.61 2k7qA8 THR 2135 H -0.17 0.54 0.29 -0.55 8.28 8.39 2k7qA8 THR 2135 HA -0.03 0.11 0.83 -0.75 4.39 4.55 2k7qA8 THR 2135 HB -0.05 0.02 0.08 -0.04 4.32 4.33 2k7qA8 THR 2135 HG23 -0.04 0.04 0.06 -0.04 1.22 1.24 2k7qA8 GLY 2136 H -0.02 0.25 0.23 -0.55 8.43 8.34 2k7qA8 GLY 2136 HA2 -0.15 0.01 0.52 -0.51 4.01 3.89 2k7qA8 GLY 2136 HA3 -0.19 0.11 0.32 -0.51 4.01 3.74 2k7qA8 GLU 2137 H -0.01 0.25 0.13 -0.55 8.60 8.43 2k7qA8 GLU 2137 HA 0.09 0.11 0.52 -0.75 4.29 4.26 2k7qA8 GLU 2137 HB2 0.15 0.02 -0.29 -0.04 2.09 1.92 2k7qA8 GLU 2137 HB3 0.25 0.10 0.03 -0.04 1.99 2.34 2k7qA8 GLU 2137 HG2 0.08 -0.16 0.17 -0.04 2.34 2.40 2k7qA8 GLU 2137 HG3 0.07 0.07 0.15 -0.04 2.34 2.59 2k7qA8 GLY 2138 H 0.12 0.10 0.13 -0.55 8.43 8.24 2k7qA8 GLY 2138 HA2 0.12 0.06 0.60 -0.51 4.01 4.28 2k7qA8 GLY 2138 HA3 0.07 0.03 0.32 -0.51 4.01 3.92 2k7qA8 ARG 2139 H 0.11 0.09 0.17 -0.55 8.46 8.27 2k7qA8 ARG 2139 HA -0.05 0.02 0.30 -0.75 4.34 3.86 2k7qA8 ARG 2139 HB2 0.16 0.02 0.14 -0.04 1.90 2.17 2k7qA8 ARG 2139 HB3 0.05 -0.02 0.05 -0.04 1.80 1.83 2k7qA8 ARG 2139 HG2 -0.01 0.17 0.01 -0.04 1.67 1.80 2k7qA8 ARG 2139 HG3 0.22 0.01 0.06 -0.04 1.67 1.92 2k7qA8 ARG 2139 HD2 0.10 -0.01 0.01 -0.04 3.22 3.28 2k7qA8 ARG 2139 HD3 0.05 -0.02 -0.01 -0.04 3.22 3.20 2k7qA8 VAL 2140 H -0.49 0.08 0.15 -0.55 8.24 7.44 2k7qA8 VAL 2140 HA -0.17 0.05 0.50 -0.75 4.13 3.76 2k7qA8 VAL 2140 HB -0.35 0.02 0.13 -0.04 2.12 1.88 2k7qA8 VAL 2140 HG13 -0.15 -0.00 0.00 -0.04 0.97 0.78 2k7qA8 VAL 2140 HG23 -0.11 0.00 0.01 -0.04 0.95 0.81 2k7qA8 LYS 2141 H -0.07 0.20 0.08 -0.55 8.42 8.08 2k7qA8 LYS 2141 HA -0.03 0.19 0.52 -0.75 4.32 4.24 2k7qA8 LYS 2141 HB2 -0.03 -0.01 0.03 -0.04 1.87 1.82 2k7qA8 LYS 2141 HB3 -0.02 -0.01 0.04 -0.04 1.79 1.76 2k7qA8 LYS 2141 HG2 -0.01 0.01 -0.07 -0.04 1.46 1.35 2k7qA8 LYS 2141 HG3 -0.03 0.19 -0.55 -0.04 1.46 1.04 2k7qA8 LYS 2141 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 2k7qA8 LYS 2141 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 2k7qA8 LYS 2141 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.86 2k7qA8 LYS 2141 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.88