============================================================================= 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 -0.276 3.488 -20.282 -99.200 -91.000 HIS 56 0.900 3.418 -13.773 -50.496 -99.200 -91.000 PHE 61 1.000 -1.487 -19.820 -36.045 -99.200 -91.000 HIS 69 0.900 -0.183 -25.172 -33.232 -99.200 -91.000 HIS 72 0.900 -8.620 -28.135 -40.858 -99.200 -91.000 HIS 79 0.900 -13.280 -27.038 -44.970 -99.200 -91.000 HIS 108 0.900 20.832 4.435 -29.919 -99.200 -91.000 HIS 111 0.900 14.503 19.800 -31.798 -99.200 -91.000 PHE 113 1.000 10.509 23.837 -29.839 -99.200 -91.000 PHE 118 1.000 10.876 3.788 -30.391 -99.200 -91.000 TYR 127 0.840 3.258 -17.455 -34.474 -99.200 -91.000 TYR 156 0.840 9.669 9.554 -27.974 -99.200 -91.000 TYR 164 0.840 11.173 12.889 -22.410 -99.200 -91.000 PHE 170 1.000 7.335 -10.844 -28.669 -99.200 -91.000 HIS 174 0.900 12.974 -3.863 -19.914 -99.200 -91.000 PHE 180 1.000 16.930 0.204 -26.509 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7qA20 GLY -3 HA2 -0.00 -0.10 0.21 -0.51 4.01 3.61 2k7qA20 GLY -3 HA3 -0.00 -0.00 0.13 -0.51 4.01 3.63 2k7qA20 ALA -2 H -0.00 0.04 0.09 -0.55 8.40 7.98 2k7qA20 ALA -2 HA -0.00 0.06 0.51 -0.75 4.34 4.15 2k7qA20 ALA -2 HB3 -0.00 0.00 0.08 -0.04 1.41 1.45 2k7qA20 MET -1 H -0.00 0.19 0.23 -0.55 8.47 8.34 2k7qA20 MET -1 HA -0.00 0.14 0.71 -0.75 4.52 4.61 2k7qA20 MET -1 HB2 -0.00 -0.01 0.01 -0.04 2.15 2.11 2k7qA20 MET -1 HB3 -0.00 -0.09 0.07 -0.04 2.03 1.97 2k7qA20 MET -1 HG2 0.00 0.05 -0.07 -0.04 2.63 2.57 2k7qA20 MET -1 HG3 -0.00 0.17 -0.48 -0.04 2.56 2.21 2k7qA20 MET -1 HE3 -0.00 0.01 -0.02 -0.04 2.10 2.05 2k7qA20 GLY 1954 H -0.00 0.13 0.11 -0.55 8.43 8.12 2k7qA20 GLY 1954 HA2 -0.00 -0.00 0.40 -0.51 4.01 3.90 2k7qA20 GLY 1954 HA3 -0.00 0.15 0.74 -0.51 4.01 4.39 2k7qA20 ASP 1955 H -0.00 0.14 0.16 -0.55 8.40 8.16 2k7qA20 ASP 1955 HA 0.00 0.18 0.54 -0.75 4.63 4.60 2k7qA20 ASP 1955 HB2 0.00 0.07 0.14 -0.04 2.71 2.88 2k7qA20 ASP 1955 HB3 0.00 -0.02 0.10 -0.04 2.70 2.74 2k7qA20 ASP 1956 H -0.00 -0.00 -0.19 -0.55 8.40 7.66 2k7qA20 ASP 1956 HA -0.01 0.14 0.39 -0.75 4.63 4.40 2k7qA20 ASP 1956 HB2 -0.01 0.03 0.10 -0.04 2.71 2.79 2k7qA20 ASP 1956 HB3 -0.01 -0.05 0.06 -0.04 2.70 2.66 2k7qA20 SER 1957 H -0.01 0.06 -0.49 -0.55 8.46 7.48 2k7qA20 SER 1957 HA -0.01 -0.06 0.31 -0.75 4.49 3.97 2k7qA20 SER 1957 HB2 -0.00 0.02 -0.02 -0.04 3.95 3.90 2k7qA20 SER 1957 HB3 -0.00 0.09 -0.03 -0.04 3.93 3.94 2k7qA20 MET 1958 H -0.02 0.00 0.15 -0.55 8.47 8.06 2k7qA20 MET 1958 HA -0.03 0.17 0.60 -0.75 4.52 4.51 2k7qA20 MET 1958 HB2 -0.02 -0.08 0.04 -0.04 2.15 2.05 2k7qA20 MET 1958 HB3 -0.04 0.06 0.07 -0.04 2.03 2.07 2k7qA20 MET 1958 HG2 -0.03 0.00 0.04 -0.04 2.63 2.60 2k7qA20 MET 1958 HG3 -0.04 -0.04 -0.01 -0.04 2.56 2.43 2k7qA20 MET 1958 HE3 -0.11 0.01 -0.09 -0.04 2.10 1.87 2k7qA20 ARG 1959 H -0.03 0.62 0.26 -0.55 8.46 8.76 2k7qA20 ARG 1959 HA 0.01 0.11 0.81 -0.75 4.34 4.53 2k7qA20 ARG 1959 HB2 0.01 0.09 -0.23 -0.04 1.90 1.73 2k7qA20 ARG 1959 HB3 0.03 -0.05 -0.30 -0.04 1.80 1.44 2k7qA20 ARG 1959 HG2 0.04 -0.09 -0.06 -0.04 1.67 1.51 2k7qA20 ARG 1959 HG3 0.05 0.10 -0.08 -0.04 1.67 1.69 2k7qA20 ARG 1959 HD2 0.03 -0.05 0.13 -0.04 3.22 3.29 2k7qA20 ARG 1959 HD3 0.02 0.05 -0.02 -0.04 3.22 3.23 2k7qA20 MET 1960 H 0.04 0.18 0.17 -0.55 8.47 8.31 2k7qA20 MET 1960 HA 0.05 0.27 1.04 -0.75 4.52 5.13 2k7qA20 MET 1960 HB2 0.06 0.04 0.02 -0.04 2.15 2.23 2k7qA20 MET 1960 HB3 0.03 -0.01 -0.07 -0.04 2.03 1.93 2k7qA20 MET 1960 HG2 0.03 -0.02 0.03 -0.04 2.63 2.63 2k7qA20 MET 1960 HG3 0.09 -0.00 -0.12 -0.04 2.56 2.49 2k7qA20 MET 1960 HE3 -0.01 0.00 -0.14 -0.04 2.10 1.91 2k7qA20 SER 1961 H 0.08 0.75 0.43 -0.55 8.46 9.18 2k7qA20 SER 1961 HA 0.07 0.10 0.82 -0.75 4.49 4.72 2k7qA20 SER 1961 HB2 0.04 -0.03 0.14 -0.04 3.95 4.06 2k7qA20 SER 1961 HB3 0.01 0.15 0.23 -0.04 3.93 4.29 2k7qA20 HIS 1962 H -0.20 0.21 0.26 -0.55 8.41 8.14 2k7qA20 HIS 1962 HA 0.03 0.27 1.10 -0.75 4.63 5.27 2k7qA20 HIS 1962 HB2 0.02 0.04 0.09 -0.04 3.26 3.38 2k7qA20 HIS 1962 HB3 0.02 -0.01 -0.22 -0.04 3.20 2.95 2k7qA20 HIS 1962 HD2 0.02 -0.00 -0.19 -0.04 6.97 6.75 2k7qA20 HIS 1962 HE1 0.01 0.01 0.00 -0.04 7.75 7.73 2k7qA20 LEU 1963 H 0.13 0.67 0.40 -0.55 8.37 9.02 2k7qA20 LEU 1963 HA 0.02 0.08 0.74 -0.75 4.35 4.43 2k7qA20 LEU 1963 HB2 0.01 -0.01 -0.36 -0.04 1.64 1.24 2k7qA20 LEU 1963 HB3 0.04 -0.04 -0.07 -0.04 1.64 1.53 2k7qA20 LEU 1963 HG -0.00 -0.02 -0.20 -0.04 1.64 1.38 2k7qA20 LEU 1963 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.76 2k7qA20 LEU 1963 HD23 -0.02 0.01 0.09 -0.04 0.89 0.92 2k7qA20 LYS 1964 H 0.04 0.23 0.21 -0.55 8.42 8.35 2k7qA20 LYS 1964 HA 0.06 0.26 1.01 -0.75 4.32 4.90 2k7qA20 LYS 1964 HB2 0.05 -0.03 0.06 -0.04 1.87 1.91 2k7qA20 LYS 1964 HB3 0.04 0.04 -0.00 -0.04 1.79 1.83 2k7qA20 LYS 1964 HG2 0.06 0.01 0.06 -0.04 1.46 1.56 2k7qA20 LYS 1964 HG3 0.10 -0.07 -0.32 -0.04 1.46 1.12 2k7qA20 LYS 1964 HD2 0.05 -0.00 -0.07 -0.04 1.69 1.63 2k7qA20 LYS 1964 HD3 0.03 0.01 -0.07 -0.04 1.68 1.61 2k7qA20 LYS 1964 HE2 0.03 -0.01 -0.07 -0.04 2.99 2.90 2k7qA20 LYS 1964 HE3 0.04 -0.01 -0.09 -0.04 2.99 2.90 2k7qA20 VAL 1965 H 0.05 0.77 0.36 -0.55 8.24 8.87 2k7qA20 VAL 1965 HA 0.03 0.09 0.68 -0.75 4.13 4.17 2k7qA20 VAL 1965 HB 0.03 0.06 0.09 -0.04 2.12 2.26 2k7qA20 VAL 1965 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.78 2k7qA20 VAL 1965 HG23 0.05 -0.02 -0.10 -0.04 0.95 0.84 2k7qA20 GLY 1966 H 0.03 0.14 0.17 -0.55 8.43 8.22 2k7qA20 GLY 1966 HA2 0.02 0.10 0.84 -0.51 4.01 4.46 2k7qA20 GLY 1966 HA3 0.03 0.05 0.35 -0.51 4.01 3.93 2k7qA20 SER 1967 H 0.05 0.61 0.30 -0.55 8.46 8.87 2k7qA20 SER 1967 HA 0.07 0.12 0.79 -0.75 4.49 4.73 2k7qA20 SER 1967 HB2 0.27 -0.10 -0.37 -0.04 3.95 3.71 2k7qA20 SER 1967 HB3 0.22 0.08 -0.20 -0.04 3.93 3.98 2k7qA20 ALA 1968 H 0.04 0.24 0.18 -0.55 8.40 8.31 2k7qA20 ALA 1968 HA 0.04 0.13 0.80 -0.75 4.34 4.56 2k7qA20 ALA 1968 HB3 0.12 0.03 -0.09 -0.04 1.41 1.43 2k7qA20 ALA 1969 H -0.55 0.15 0.15 -0.55 8.40 7.60 2k7qA20 ALA 1969 HA -0.13 0.06 0.80 -0.75 4.34 4.31 2k7qA20 ALA 1969 HB3 -0.38 0.02 0.10 -0.04 1.41 1.12 2k7qA20 ASP 1970 H -0.02 0.12 0.20 -0.55 8.40 8.16 2k7qA20 ASP 1970 HA 0.07 0.22 0.73 -0.75 4.63 4.90 2k7qA20 ASP 1970 HB2 0.02 -0.04 0.09 -0.04 2.71 2.74 2k7qA20 ASP 1970 HB3 0.03 -0.02 -0.09 -0.04 2.70 2.59 2k7qA20 ILE 1971 H 0.07 0.71 0.28 -0.55 8.25 8.76 2k7qA20 ILE 1971 HA 0.01 0.19 0.87 -0.75 4.18 4.50 2k7qA20 ILE 1971 HB 0.11 -0.05 0.09 -0.04 1.89 2.00 2k7qA20 ILE 1971 HG12 0.08 0.05 -0.17 -0.04 1.49 1.41 2k7qA20 ILE 1971 HG13 0.14 0.05 -0.42 -0.04 1.21 0.94 2k7qA20 ILE 1971 HG23 0.04 0.01 -0.13 -0.04 0.93 0.80 2k7qA20 ILE 1971 HD13 0.23 -0.02 -0.10 -0.04 0.88 0.96 2k7qA20 PRO 1972 HA -0.17 0.16 0.74 -0.51 4.44 4.65 2k7qA20 PRO 1972 HB2 -0.43 0.01 -0.06 -0.04 2.28 1.77 2k7qA20 PRO 1972 HB3 -0.89 -0.04 -0.07 -0.04 2.02 0.98 2k7qA20 PRO 1972 HG2 -0.11 0.02 0.03 -0.04 2.03 1.94 2k7qA20 PRO 1972 HG3 -0.17 0.01 0.01 -0.04 2.03 1.83 2k7qA20 PRO 1972 HD2 -0.04 0.12 0.24 -0.04 3.68 3.96 2k7qA20 PRO 1972 HD3 -0.08 0.14 0.01 -0.04 3.65 3.68 2k7qA20 ILE 1973 H -0.09 0.54 0.28 -0.55 8.25 8.43 2k7qA20 ILE 1973 HA -0.03 0.11 0.79 -0.75 4.18 4.30 2k7qA20 ILE 1973 HB -0.02 0.00 -0.04 -0.04 1.89 1.80 2k7qA20 ILE 1973 HG12 -0.01 0.07 -0.17 -0.04 1.49 1.34 2k7qA20 ILE 1973 HG13 -0.02 0.02 -0.49 -0.04 1.21 0.68 2k7qA20 ILE 1973 HG23 -0.01 -0.00 -0.15 -0.04 0.93 0.73 2k7qA20 ILE 1973 HD13 -0.01 -0.01 -0.14 -0.04 0.88 0.68 2k7qA20 ASN 1974 H -0.01 0.15 0.08 -0.55 8.53 8.20 2k7qA20 ASN 1974 HA 0.00 -0.02 0.33 -0.75 4.76 4.32 2k7qA20 ASN 1974 HB2 -0.00 0.03 0.09 -0.04 2.88 2.96 2k7qA20 ASN 1974 HB3 -0.00 -0.01 0.01 -0.04 2.79 2.75 2k7qA20 ASN 1974 HD21 0.00 -0.05 -0.04 -0.04 7.03 6.91 2k7qA20 ASN 1974 HD22 0.00 0.01 -0.05 -0.04 7.74 7.66 2k7qA20 ILE 1975 H 0.01 0.03 -0.02 -0.55 8.25 7.72 2k7qA20 ILE 1975 HA 0.03 0.06 0.22 -0.75 4.18 3.74 2k7qA20 ILE 1975 HB 0.04 -0.01 0.12 -0.04 1.89 2.01 2k7qA20 ILE 1975 HG12 0.04 -0.04 0.01 -0.04 1.49 1.46 2k7qA20 ILE 1975 HG13 0.10 0.01 -0.01 -0.04 1.21 1.27 2k7qA20 ILE 1975 HG23 0.10 -0.01 -0.08 -0.04 0.93 0.90 2k7qA20 ILE 1975 HD13 0.02 0.02 -0.17 -0.04 0.88 0.70 2k7qA20 SER 1976 H 0.03 0.26 0.32 -0.55 8.46 8.53 2k7qA20 SER 1976 HA 0.02 0.01 0.54 -0.75 4.49 4.31 2k7qA20 SER 1976 HB2 0.01 -0.06 0.13 -0.04 3.95 3.99 2k7qA20 SER 1976 HB3 0.01 0.12 -0.07 -0.04 3.93 3.96 2k7qA20 GLU 1977 H 0.02 0.13 0.18 -0.55 8.60 8.38 2k7qA20 GLU 1977 HA 0.02 0.16 0.81 -0.75 4.29 4.53 2k7qA20 GLU 1977 HB2 0.01 0.02 0.07 -0.04 2.09 2.15 2k7qA20 GLU 1977 HB3 0.01 -0.00 0.10 -0.04 1.99 2.06 2k7qA20 GLU 1977 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 2k7qA20 GLU 1977 HG3 0.01 -0.03 -0.12 -0.04 2.34 2.16 2k7qA20 THR 1978 H 0.01 0.25 0.15 -0.55 8.28 8.15 2k7qA20 THR 1978 HA 0.01 -0.01 0.48 -0.75 4.39 4.12 2k7qA20 THR 1978 HB 0.01 0.02 -0.29 -0.04 4.32 4.02 2k7qA20 THR 1978 HG23 0.01 -0.01 -0.18 -0.04 1.22 0.99 2k7qA20 ASP 1979 H 0.01 0.13 0.12 -0.55 8.40 8.11 2k7qA20 ASP 1979 HA 0.01 0.06 0.51 -0.75 4.63 4.45 2k7qA20 ASP 1979 HB2 0.00 0.06 0.14 -0.04 2.71 2.87 2k7qA20 ASP 1979 HB3 0.00 0.01 0.13 -0.04 2.70 2.80 2k7qA20 LEU 1980 H 0.01 0.16 0.21 -0.55 8.37 8.20 2k7qA20 LEU 1980 HA 0.01 0.15 0.31 -0.75 4.35 4.07 2k7qA20 LEU 1980 HB2 0.01 0.05 0.10 -0.04 1.64 1.76 2k7qA20 LEU 1980 HB3 0.01 -0.02 0.08 -0.04 1.64 1.67 2k7qA20 LEU 1980 HG 0.01 0.05 -0.08 -0.04 1.64 1.58 2k7qA20 LEU 1980 HD13 0.02 0.00 -0.16 -0.04 0.93 0.75 2k7qA20 LEU 1980 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 2k7qA20 SER 1981 H 0.01 0.01 -0.11 -0.55 8.46 7.82 2k7qA20 SER 1981 HA 0.01 0.19 0.40 -0.75 4.49 4.34 2k7qA20 SER 1981 HB2 0.00 -0.04 0.06 -0.04 3.95 3.93 2k7qA20 SER 1981 HB3 0.00 0.07 0.07 -0.04 3.93 4.03 2k7qA20 LEU 1982 H 0.00 0.04 -0.18 -0.55 8.37 7.68 2k7qA20 LEU 1982 HA -0.01 0.20 0.72 -0.75 4.35 4.51 2k7qA20 LEU 1982 HB2 -0.01 -0.07 0.20 -0.04 1.64 1.72 2k7qA20 LEU 1982 HB3 -0.00 0.02 0.05 -0.04 1.64 1.67 2k7qA20 LEU 1982 HG 0.00 -0.10 0.01 -0.04 1.64 1.51 2k7qA20 LEU 1982 HD13 -0.00 0.01 -0.09 -0.04 0.93 0.81 2k7qA20 LEU 1982 HD23 -0.00 0.00 0.03 -0.04 0.89 0.88 2k7qA20 LEU 1983 H -0.00 0.19 -0.50 -0.55 8.37 7.52 2k7qA20 LEU 1983 HA -0.01 0.26 1.01 -0.75 4.35 4.86 2k7qA20 LEU 1983 HB2 0.00 0.03 0.04 -0.04 1.64 1.68 2k7qA20 LEU 1983 HB3 0.00 -0.01 -0.11 -0.04 1.64 1.49 2k7qA20 LEU 1983 HG 0.00 0.09 -0.01 -0.04 1.64 1.67 2k7qA20 LEU 1983 HD13 0.00 0.02 -0.11 -0.04 0.93 0.79 2k7qA20 LEU 1983 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.72 2k7qA20 THR 1984 H -0.01 0.63 0.36 -0.55 8.28 8.71 2k7qA20 THR 1984 HA 0.00 0.15 0.51 -0.75 4.39 4.30 2k7qA20 THR 1984 HB -0.00 -0.00 0.08 -0.04 4.32 4.35 2k7qA20 THR 1984 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.08 2k7qA20 ALA 1985 H 0.01 0.29 0.21 -0.55 8.40 8.37 2k7qA20 ALA 1985 HA 0.04 0.19 0.83 -0.75 4.34 4.65 2k7qA20 ALA 1985 HB3 0.01 0.02 -0.07 -0.04 1.41 1.33 2k7qA20 THR 1986 H 0.05 0.66 0.38 -0.55 8.28 8.82 2k7qA20 THR 1986 HA -0.01 0.06 0.90 -0.75 4.39 4.59 2k7qA20 THR 1986 HB -0.01 0.14 0.01 -0.04 4.32 4.41 2k7qA20 THR 1986 HG23 0.01 -0.02 -0.22 -0.04 1.22 0.95 2k7qA20 VAL 1987 H -0.06 0.88 0.36 -0.55 8.24 8.87 2k7qA20 VAL 1987 HA -0.08 0.22 0.96 -0.75 4.13 4.47 2k7qA20 VAL 1987 HB -0.32 0.03 -0.02 -0.04 2.12 1.77 2k7qA20 VAL 1987 HG13 -0.13 -0.01 -0.33 -0.04 0.97 0.46 2k7qA20 VAL 1987 HG23 -0.93 -0.00 -0.22 -0.04 0.95 -0.24 2k7qA20 VAL 1988 H 0.04 0.81 0.26 -0.55 8.24 8.80 2k7qA20 VAL 1988 HA -0.03 0.14 0.73 -0.75 4.13 4.22 2k7qA20 VAL 1988 HB 0.11 -0.02 0.16 -0.04 2.12 2.34 2k7qA20 VAL 1988 HG13 -0.03 0.02 -0.09 -0.04 0.97 0.83 2k7qA20 VAL 1988 HG23 -0.12 -0.01 -0.09 -0.04 0.95 0.68 2k7qA20 PRO 1989 HA -0.60 0.16 0.57 -0.51 4.44 4.07 2k7qA20 PRO 1989 HB2 -0.24 -0.09 0.04 -0.04 2.28 1.95 2k7qA20 PRO 1989 HB3 -0.08 0.06 0.05 -0.04 2.02 2.01 2k7qA20 PRO 1989 HG2 -0.07 -0.33 -0.09 -0.04 2.03 1.50 2k7qA20 PRO 1989 HG3 -0.00 0.25 0.01 -0.04 2.03 2.25 2k7qA20 PRO 1989 HD2 -0.04 0.02 -0.31 -0.04 3.68 3.31 2k7qA20 PRO 1989 HD3 -0.01 0.29 -0.15 -0.04 3.65 3.74 2k7qA20 PRO 1990 HA -0.09 0.14 0.44 -0.51 4.44 4.42 2k7qA20 PRO 1990 HB2 -0.05 -0.00 0.06 -0.04 2.28 2.24 2k7qA20 PRO 1990 HB3 -0.07 0.11 0.12 -0.04 2.02 2.14 2k7qA20 PRO 1990 HG2 -0.11 -0.01 -0.00 -0.04 2.03 1.87 2k7qA20 PRO 1990 HG3 -0.08 0.04 -0.11 -0.04 2.03 1.84 2k7qA20 PRO 1990 HD2 -0.81 0.00 0.06 -0.04 3.68 2.89 2k7qA20 PRO 1990 HD3 -0.65 0.29 -0.16 -0.04 3.65 3.08 2k7qA20 SER 1991 H -0.12 0.04 -0.35 -0.55 8.46 7.49 2k7qA20 SER 1991 HA -0.03 0.15 0.59 -0.75 4.49 4.44 2k7qA20 SER 1991 HB2 -0.02 0.04 0.08 -0.04 3.95 4.01 2k7qA20 SER 1991 HB3 -0.03 0.02 0.05 -0.04 3.93 3.93 2k7qA20 GLY 1992 H -0.07 0.39 -0.46 -0.55 8.43 7.75 2k7qA20 GLY 1992 HA2 -0.04 0.08 0.24 -0.51 4.01 3.78 2k7qA20 GLY 1992 HA3 -0.03 0.10 0.41 -0.51 4.01 3.98 2k7qA20 ARG 1993 H -0.03 -0.01 -0.51 -0.55 8.46 7.36 2k7qA20 ARG 1993 HA -0.01 0.10 0.47 -0.75 4.34 4.14 2k7qA20 ARG 1993 HB2 -0.00 -0.09 0.12 -0.04 1.90 1.89 2k7qA20 ARG 1993 HB3 0.00 0.06 0.05 -0.04 1.80 1.88 2k7qA20 ARG 1993 HG2 -0.01 0.02 -0.13 -0.04 1.67 1.51 2k7qA20 ARG 1993 HG3 -0.00 -0.02 -0.01 -0.04 1.67 1.60 2k7qA20 ARG 1993 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.17 2k7qA20 ARG 1993 HD3 -0.01 0.03 -0.13 -0.04 3.22 3.07 2k7qA20 GLU 1994 H -0.02 0.31 0.26 -0.55 8.60 8.60 2k7qA20 GLU 1994 HA -0.02 0.16 0.53 -0.75 4.29 4.20 2k7qA20 GLU 1994 HB2 -0.05 0.02 0.13 -0.04 2.09 2.16 2k7qA20 GLU 1994 HB3 -0.03 -0.04 0.12 -0.04 1.99 2.00 2k7qA20 GLU 1994 HG2 -0.03 0.00 -0.21 -0.04 2.34 2.07 2k7qA20 GLU 1994 HG3 -0.06 0.03 -0.08 -0.04 2.34 2.19 2k7qA20 GLU 1995 H -0.01 0.60 0.42 -0.55 8.60 9.07 2k7qA20 GLU 1995 HA 0.01 0.14 0.83 -0.75 4.29 4.51 2k7qA20 GLU 1995 HB2 0.05 -0.06 0.10 -0.04 2.09 2.13 2k7qA20 GLU 1995 HB3 0.05 0.07 0.09 -0.04 1.99 2.16 2k7qA20 GLU 1995 HG2 0.03 -0.01 0.02 -0.04 2.34 2.34 2k7qA20 GLU 1995 HG3 0.03 0.17 -0.38 -0.04 2.34 2.11 2k7qA20 PRO 1996 HA 0.01 0.08 0.78 -0.51 4.44 4.80 2k7qA20 PRO 1996 HB2 0.02 0.11 0.06 -0.04 2.28 2.43 2k7qA20 PRO 1996 HB3 0.01 -0.01 0.15 -0.04 2.02 2.13 2k7qA20 PRO 1996 HG2 0.03 0.02 0.08 -0.04 2.03 2.12 2k7qA20 PRO 1996 HG3 0.02 0.02 0.09 -0.04 2.03 2.12 2k7qA20 PRO 1996 HD2 0.03 0.10 0.28 -0.04 3.68 4.05 2k7qA20 PRO 1996 HD3 0.01 0.14 0.19 -0.04 3.65 3.95 2k7qA20 CYS 1997 H 0.02 0.58 0.34 -0.55 8.50 8.89 2k7qA20 CYS 1997 HA 0.09 0.19 0.85 -0.75 4.58 4.96 2k7qA20 CYS 1997 HB2 0.01 -0.05 -0.21 -0.04 2.97 2.68 2k7qA20 CYS 1997 HB3 0.05 0.03 -0.08 -0.04 2.97 2.93 2k7qA20 LEU 1998 H 0.10 0.67 0.32 -0.55 8.37 8.91 2k7qA20 LEU 1998 HA 0.04 0.09 0.82 -0.75 4.35 4.55 2k7qA20 LEU 1998 HB2 0.06 0.00 0.06 -0.04 1.64 1.72 2k7qA20 LEU 1998 HB3 0.08 -0.02 0.10 -0.04 1.64 1.76 2k7qA20 LEU 1998 HG 0.05 0.02 -0.30 -0.04 1.64 1.36 2k7qA20 LEU 1998 HD13 0.03 -0.02 0.05 -0.04 0.93 0.96 2k7qA20 LEU 1998 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.79 2k7qA20 LEU 1999 H 0.03 0.18 0.18 -0.55 8.37 8.21 2k7qA20 LEU 1999 HA 0.03 0.22 0.87 -0.75 4.35 4.72 2k7qA20 LEU 1999 HB2 0.02 0.01 0.13 -0.04 1.64 1.76 2k7qA20 LEU 1999 HB3 0.02 0.01 -0.02 -0.04 1.64 1.61 2k7qA20 LEU 1999 HG 0.02 -0.03 -0.21 -0.04 1.64 1.38 2k7qA20 LEU 1999 HD13 0.01 0.00 -0.22 -0.04 0.93 0.68 2k7qA20 LEU 1999 HD23 0.02 0.03 -0.11 -0.04 0.89 0.78 2k7qA20 LYS 2000 H 0.03 0.65 0.30 -0.55 8.42 8.84 2k7qA20 LYS 2000 HA 0.03 0.10 0.75 -0.75 4.32 4.44 2k7qA20 LYS 2000 HB2 0.04 -0.02 -0.22 -0.04 1.87 1.62 2k7qA20 LYS 2000 HB3 0.04 0.04 -0.31 -0.04 1.79 1.52 2k7qA20 LYS 2000 HG2 0.03 0.07 -0.21 -0.04 1.46 1.30 2k7qA20 LYS 2000 HG3 0.04 -0.01 -0.67 -0.04 1.46 0.78 2k7qA20 LYS 2000 HD2 0.04 -0.02 -0.26 -0.04 1.69 1.41 2k7qA20 LYS 2000 HD3 0.03 -0.00 -0.17 -0.04 1.68 1.50 2k7qA20 LYS 2000 HE2 0.03 0.01 -0.14 -0.04 2.99 2.85 2k7qA20 LYS 2000 HE3 0.05 -0.00 -0.21 -0.04 2.99 2.78 2k7qA20 ARG 2001 H 0.03 0.19 0.09 -0.55 8.46 8.22 2k7qA20 ARG 2001 HA 0.05 0.17 0.80 -0.75 4.34 4.61 2k7qA20 ARG 2001 HB2 0.03 -0.05 0.11 -0.04 1.90 1.94 2k7qA20 ARG 2001 HB3 0.03 -0.03 0.17 -0.04 1.80 1.93 2k7qA20 ARG 2001 HG2 0.02 -0.06 -0.01 -0.04 1.67 1.59 2k7qA20 ARG 2001 HG3 0.03 0.08 -0.16 -0.04 1.67 1.58 2k7qA20 ARG 2001 HD2 0.03 0.09 -0.06 -0.04 3.22 3.24 2k7qA20 ARG 2001 HD3 0.06 0.11 -0.29 -0.04 3.22 3.05 2k7qA20 LEU 2002 H 0.12 0.61 0.12 -0.55 8.37 8.67 2k7qA20 LEU 2002 HA 0.07 0.11 0.41 -0.75 4.35 4.19 2k7qA20 LEU 2002 HB2 0.37 0.04 -0.03 -0.04 1.64 1.97 2k7qA20 LEU 2002 HB3 0.17 -0.07 0.03 -0.04 1.64 1.73 2k7qA20 LEU 2002 HG 0.05 0.07 -0.21 -0.04 1.64 1.52 2k7qA20 LEU 2002 HD13 -0.06 0.00 -0.30 -0.04 0.93 0.53 2k7qA20 LEU 2002 HD23 0.05 0.01 -0.21 -0.04 0.89 0.70 2k7qA20 ARG 2003 H 0.05 0.18 0.12 -0.55 8.46 8.26 2k7qA20 ARG 2003 HA 0.01 0.11 0.21 -0.75 4.34 3.92 2k7qA20 ARG 2003 HB2 0.01 0.02 0.11 -0.04 1.90 1.99 2k7qA20 ARG 2003 HB3 -0.00 0.03 0.15 -0.04 1.80 1.93 2k7qA20 ARG 2003 HG2 0.02 -0.05 0.08 -0.04 1.67 1.69 2k7qA20 ARG 2003 HG3 0.01 0.09 0.08 -0.04 1.67 1.81 2k7qA20 ARG 2003 HD2 0.01 0.01 -0.04 -0.04 3.22 3.15 2k7qA20 ARG 2003 HD3 0.00 -0.00 0.03 -0.04 3.22 3.21 2k7qA20 ASN 2004 H -0.05 0.03 -0.31 -0.55 8.53 7.65 2k7qA20 ASN 2004 HA -0.12 0.15 0.58 -0.75 4.76 4.63 2k7qA20 ASN 2004 HB2 -0.21 0.02 0.04 -0.04 2.88 2.68 2k7qA20 ASN 2004 HB3 -0.90 -0.07 -0.01 -0.04 2.79 1.77 2k7qA20 ASN 2004 HD21 -0.74 -0.04 -0.06 -0.04 7.03 6.15 2k7qA20 ASN 2004 HD22 -0.18 0.02 -0.01 -0.04 7.74 7.52 2k7qA20 GLY 2005 H -0.04 0.47 -0.30 -0.55 8.43 8.02 2k7qA20 GLY 2005 HA2 0.00 0.05 0.24 -0.51 4.01 3.80 2k7qA20 GLY 2005 HA3 -0.03 0.11 0.59 -0.51 4.01 4.16 2k7qA20 HIS 2006 H -0.08 -0.03 -0.26 -0.55 8.41 7.49 2k7qA20 HIS 2006 HA 0.01 0.18 0.68 -0.75 4.63 4.75 2k7qA20 HIS 2006 HB2 0.01 0.04 0.10 -0.04 3.26 3.37 2k7qA20 HIS 2006 HB3 0.01 0.04 -0.02 -0.04 3.20 3.18 2k7qA20 HIS 2006 HD2 0.01 0.02 -0.05 -0.04 6.97 6.90 2k7qA20 HIS 2006 HE1 0.01 -0.03 -0.09 -0.04 7.75 7.59 2k7qA20 VAL 2007 H 0.07 0.17 0.22 -0.55 8.24 8.16 2k7qA20 VAL 2007 HA 0.04 0.20 0.94 -0.75 4.13 4.56 2k7qA20 VAL 2007 HB 0.03 0.00 0.12 -0.04 2.12 2.23 2k7qA20 VAL 2007 HG13 0.01 -0.01 0.05 -0.04 0.97 0.98 2k7qA20 VAL 2007 HG23 0.01 0.02 -0.02 -0.04 0.95 0.92 2k7qA20 GLY 2008 H 0.01 0.62 0.37 -0.55 8.43 8.88 2k7qA20 GLY 2008 HA2 -0.04 0.07 0.72 -0.51 4.01 4.25 2k7qA20 GLY 2008 HA3 -0.05 -0.00 0.18 -0.51 4.01 3.63 2k7qA20 ILE 2009 H 0.02 0.72 0.32 -0.55 8.25 8.76 2k7qA20 ILE 2009 HA 0.05 0.29 0.96 -0.75 4.18 4.74 2k7qA20 ILE 2009 HB 0.07 0.00 -0.00 -0.04 1.89 1.92 2k7qA20 ILE 2009 HG12 0.01 -0.03 -0.11 -0.04 1.49 1.32 2k7qA20 ILE 2009 HG13 0.05 0.12 0.05 -0.04 1.21 1.39 2k7qA20 ILE 2009 HG23 0.02 -0.01 -0.20 -0.04 0.93 0.69 2k7qA20 ILE 2009 HD13 0.16 -0.01 -0.28 -0.04 0.88 0.71 2k7qA20 SER 2010 H 0.12 0.56 0.31 -0.55 8.46 8.90 2k7qA20 SER 2010 HA 0.23 0.21 0.58 -0.75 4.49 4.76 2k7qA20 SER 2010 HB2 0.09 0.00 -0.19 -0.04 3.95 3.82 2k7qA20 SER 2010 HB3 0.09 -0.04 -0.05 -0.04 3.93 3.90 2k7qA20 PHE 2011 H 0.16 0.40 0.20 -0.55 8.34 8.54 2k7qA20 PHE 2011 HA 0.02 0.09 0.48 -0.75 4.62 4.46 2k7qA20 PHE 2011 HB2 -0.01 0.06 0.06 -0.04 3.15 3.22 2k7qA20 PHE 2011 HB3 0.01 0.05 -0.26 -0.04 3.06 2.82 2k7qA20 PHE 2011 HD2 -0.02 -0.00 -0.31 -0.04 7.28 6.91 2k7qA20 PHE 2011 HE2 -0.10 -0.01 -0.17 -0.04 7.38 7.05 2k7qA20 PHE 2011 HZ -0.29 0.01 -0.14 -0.04 7.32 6.85 2k7qA20 VAL 2012 H 0.05 0.22 0.09 -0.55 8.24 8.05 2k7qA20 VAL 2012 HA -0.57 0.19 0.88 -0.75 4.13 3.87 2k7qA20 VAL 2012 HB -0.04 -0.04 0.12 -0.04 2.12 2.12 2k7qA20 VAL 2012 HG13 -0.07 0.00 -0.10 -0.04 0.97 0.76 2k7qA20 VAL 2012 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.87 2k7qA20 PRO 2013 HA 0.09 0.03 0.59 -0.51 4.44 4.64 2k7qA20 PRO 2013 HB2 -0.19 0.22 -0.00 -0.04 2.28 2.27 2k7qA20 PRO 2013 HB3 -0.43 -0.01 0.04 -0.04 2.02 1.59 2k7qA20 PRO 2013 HG2 -0.45 0.06 0.03 -0.04 2.03 1.62 2k7qA20 PRO 2013 HG3 -0.96 0.02 0.01 -0.04 2.03 1.06 2k7qA20 PRO 2013 HD2 -1.20 0.10 0.24 -0.04 3.68 2.77 2k7qA20 PRO 2013 HD3 -2.18 0.14 -0.00 -0.04 3.65 1.57 2k7qA20 LYS 2014 H 0.12 0.05 0.19 -0.55 8.42 8.23 2k7qA20 LYS 2014 HA 0.00 0.20 0.77 -0.75 4.32 4.54 2k7qA20 LYS 2014 HB2 0.04 -0.01 0.11 -0.04 1.87 1.97 2k7qA20 LYS 2014 HB3 0.03 -0.01 0.03 -0.04 1.79 1.79 2k7qA20 LYS 2014 HG2 0.01 -0.02 0.01 -0.04 1.46 1.42 2k7qA20 LYS 2014 HG3 0.00 0.01 0.06 -0.04 1.46 1.49 2k7qA20 LYS 2014 HD2 -0.01 -0.03 -0.07 -0.04 1.69 1.54 2k7qA20 LYS 2014 HD3 -0.02 0.08 -0.46 -0.04 1.68 1.24 2k7qA20 LYS 2014 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 2k7qA20 LYS 2014 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 2k7qA20 GLU 2015 H 0.16 -0.01 0.09 -0.55 8.60 8.29 2k7qA20 GLU 2015 HA 0.06 0.17 0.74 -0.75 4.29 4.51 2k7qA20 GLU 2015 HB2 0.05 -0.10 0.04 -0.04 2.09 2.05 2k7qA20 GLU 2015 HB3 0.05 0.12 0.11 -0.04 1.99 2.23 2k7qA20 GLU 2015 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.29 2k7qA20 GLU 2015 HG3 0.02 0.07 0.02 -0.04 2.34 2.41 2k7qA20 THR 2016 H 0.08 0.11 0.12 -0.55 8.28 8.03 2k7qA20 THR 2016 HA 0.12 0.19 0.68 -0.75 4.39 4.63 2k7qA20 THR 2016 HB 0.06 0.04 0.14 -0.04 4.32 4.52 2k7qA20 THR 2016 HG23 0.05 0.00 -0.24 -0.04 1.22 0.99 2k7qA20 GLY 2017 H 0.11 0.66 0.31 -0.55 8.43 8.96 2k7qA20 GLY 2017 HA2 0.08 0.01 0.34 -0.51 4.01 3.93 2k7qA20 GLY 2017 HA3 0.07 0.14 0.68 -0.51 4.01 4.40 2k7qA20 GLU 2018 H 0.06 0.12 0.15 -0.55 8.60 8.39 2k7qA20 GLU 2018 HA 0.12 0.09 0.49 -0.75 4.29 4.24 2k7qA20 GLU 2018 HB2 0.04 -0.05 0.08 -0.04 2.09 2.13 2k7qA20 GLU 2018 HB3 0.02 0.01 0.15 -0.04 1.99 2.13 2k7qA20 GLU 2018 HG2 0.03 0.05 -0.32 -0.04 2.34 2.05 2k7qA20 GLU 2018 HG3 0.04 -0.02 -0.14 -0.04 2.34 2.18 2k7qA20 HIS 2019 H 0.25 0.73 0.48 -0.55 8.41 9.33 2k7qA20 HIS 2019 HA 0.00 0.15 0.86 -0.75 4.63 4.88 2k7qA20 HIS 2019 HB2 0.06 0.05 0.11 -0.04 3.26 3.45 2k7qA20 HIS 2019 HB3 -0.06 -0.01 -0.11 -0.04 3.20 2.98 2k7qA20 HIS 2019 HD2 0.11 0.01 -0.12 -0.04 6.97 6.93 2k7qA20 HIS 2019 HE1 0.04 0.07 -0.46 -0.04 7.75 7.35 2k7qA20 LEU 2020 H 0.01 0.69 0.25 -0.55 8.37 8.78 2k7qA20 LEU 2020 HA -0.06 0.21 0.83 -0.75 4.35 4.57 2k7qA20 LEU 2020 HB2 0.06 0.00 0.11 -0.04 1.64 1.77 2k7qA20 LEU 2020 HB3 -0.21 -0.01 -0.13 -0.04 1.64 1.25 2k7qA20 LEU 2020 HG -0.02 -0.00 -0.10 -0.04 1.64 1.47 2k7qA20 LEU 2020 HD13 -0.05 0.00 -0.25 -0.04 0.93 0.60 2k7qA20 LEU 2020 HD23 -0.00 -0.01 -0.21 -0.04 0.89 0.64 2k7qA20 VAL 2021 H -0.10 0.84 0.30 -0.55 8.24 8.73 2k7qA20 VAL 2021 HA -0.08 0.19 0.96 -0.75 4.13 4.45 2k7qA20 VAL 2021 HB -0.08 -0.06 0.12 -0.04 2.12 2.06 2k7qA20 VAL 2021 HG13 -0.06 -0.00 -0.16 -0.04 0.97 0.71 2k7qA20 VAL 2021 HG23 -0.13 0.02 -0.10 -0.04 0.95 0.70 2k7qA20 HIS 2022 H 0.10 0.77 0.35 -0.55 8.41 9.08 2k7qA20 HIS 2022 HA -0.00 0.06 0.85 -0.75 4.63 4.79 2k7qA20 HIS 2022 HB2 0.01 -0.01 0.05 -0.04 3.26 3.27 2k7qA20 HIS 2022 HB3 0.04 0.01 -0.02 -0.04 3.20 3.18 2k7qA20 HIS 2022 HD2 -0.06 0.07 -0.21 -0.04 6.97 6.73 2k7qA20 HIS 2022 HE1 -0.09 0.03 -0.06 -0.04 7.75 7.58 2k7qA20 VAL 2023 H 0.15 0.21 0.17 -0.55 8.24 8.22 2k7qA20 VAL 2023 HA 0.06 0.24 1.00 -0.75 4.13 4.68 2k7qA20 VAL 2023 HB 0.03 -0.07 0.01 -0.04 2.12 2.05 2k7qA20 VAL 2023 HG13 0.02 0.02 -0.13 -0.04 0.97 0.83 2k7qA20 VAL 2023 HG23 0.01 0.01 -0.31 -0.04 0.95 0.62 2k7qA20 LYS 2024 H 0.01 0.73 0.35 -0.55 8.42 8.96 2k7qA20 LYS 2024 HA -0.07 0.19 0.82 -0.75 4.32 4.51 2k7qA20 LYS 2024 HB2 -0.19 -0.03 -0.34 -0.04 1.87 1.27 2k7qA20 LYS 2024 HB3 -0.09 -0.01 -0.03 -0.04 1.79 1.62 2k7qA20 LYS 2024 HG2 -0.16 -0.10 -0.43 -0.04 1.46 0.72 2k7qA20 LYS 2024 HG3 -0.51 -0.01 -0.62 -0.04 1.46 0.29 2k7qA20 LYS 2024 HD2 -0.12 -0.03 -0.20 -0.04 1.69 1.29 2k7qA20 LYS 2024 HD3 -0.21 0.14 -0.31 -0.04 1.68 1.26 2k7qA20 LYS 2024 HE2 -0.13 0.04 -0.15 -0.04 2.99 2.70 2k7qA20 LYS 2024 HE3 -0.46 -0.01 -0.23 -0.04 2.99 2.26 2k7qA20 LYS 2025 H -0.04 0.82 0.29 -0.55 8.42 8.93 2k7qA20 LYS 2025 HA -0.02 0.25 0.92 -0.75 4.32 4.72 2k7qA20 LYS 2025 HB2 -0.00 -0.01 -0.08 -0.04 1.87 1.73 2k7qA20 LYS 2025 HB3 -0.01 0.04 0.11 -0.04 1.79 1.88 2k7qA20 LYS 2025 HG2 -0.01 0.01 -0.15 -0.04 1.46 1.27 2k7qA20 LYS 2025 HG3 -0.00 0.01 -0.01 -0.04 1.46 1.41 2k7qA20 LYS 2025 HD2 0.00 0.01 -0.05 -0.04 1.69 1.61 2k7qA20 LYS 2025 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 2k7qA20 LYS 2025 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 2k7qA20 LYS 2025 HE3 0.00 -0.05 -0.00 -0.04 2.99 2.90 2k7qA20 ASN 2026 H -0.02 0.59 0.25 -0.55 8.53 8.81 2k7qA20 ASN 2026 HA -0.02 0.05 0.37 -0.75 4.76 4.41 2k7qA20 ASN 2026 HB2 -0.01 -0.05 -0.06 -0.04 2.88 2.73 2k7qA20 ASN 2026 HB3 -0.01 0.14 -0.05 -0.04 2.79 2.83 2k7qA20 ASN 2026 HD21 -0.01 0.03 0.05 -0.04 7.03 7.06 2k7qA20 ASN 2026 HD22 -0.01 -0.01 0.05 -0.04 7.74 7.73 2k7qA20 GLY 2027 H -0.05 0.09 -0.44 -0.55 8.43 7.48 2k7qA20 GLY 2027 HA2 -0.07 -0.01 0.16 -0.51 4.01 3.57 2k7qA20 GLY 2027 HA3 -0.04 0.12 0.54 -0.51 4.01 4.11 2k7qA20 GLN 2028 H -0.06 0.48 -0.28 -0.55 8.47 8.06 2k7qA20 GLN 2028 HA -0.06 0.10 0.77 -0.75 4.36 4.41 2k7qA20 GLN 2028 HB2 -0.02 0.09 0.08 -0.04 2.15 2.27 2k7qA20 GLN 2028 HB3 0.00 0.03 0.00 -0.04 2.02 2.01 2k7qA20 GLN 2028 HG2 -0.01 -0.01 -0.09 -0.04 2.40 2.26 2k7qA20 GLN 2028 HG3 -0.02 0.05 -0.34 -0.04 2.39 2.03 2k7qA20 GLN 2028 HE21 0.01 0.01 -0.02 -0.04 6.97 6.92 2k7qA20 GLN 2028 HE22 0.00 -0.04 -0.02 -0.04 7.69 7.59 2k7qA20 HIS 2029 H 0.03 0.13 0.12 -0.55 8.41 8.15 2k7qA20 HIS 2029 HA 0.02 0.10 0.68 -0.75 4.63 4.67 2k7qA20 HIS 2029 HB2 0.02 -0.01 0.12 -0.04 3.26 3.35 2k7qA20 HIS 2029 HB3 0.03 0.09 0.06 -0.04 3.20 3.34 2k7qA20 HIS 2029 HD2 0.01 0.01 0.01 -0.04 6.97 6.96 2k7qA20 HIS 2029 HE1 0.01 -0.02 -0.17 -0.04 7.75 7.53 2k7qA20 VAL 2030 H 0.11 0.50 0.36 -0.55 8.24 8.66 2k7qA20 VAL 2030 HA 0.03 0.11 0.38 -0.75 4.13 3.90 2k7qA20 VAL 2030 HB 0.02 -0.07 0.09 -0.04 2.12 2.13 2k7qA20 VAL 2030 HG13 0.02 0.03 -0.11 -0.04 0.97 0.86 2k7qA20 VAL 2030 HG23 0.03 -0.01 -0.05 -0.04 0.95 0.88 2k7qA20 ALA 2031 H 0.02 0.13 0.16 -0.55 8.40 8.16 2k7qA20 ALA 2031 HA 0.02 0.15 0.39 -0.75 4.34 4.14 2k7qA20 ALA 2031 HB3 0.01 0.01 0.10 -0.04 1.41 1.48 2k7qA20 SER 2032 H 0.01 -0.05 -0.34 -0.55 8.46 7.54 2k7qA20 SER 2032 HA -0.01 0.13 0.53 -0.75 4.49 4.39 2k7qA20 SER 2032 HB2 -0.00 -0.04 -0.07 -0.04 3.95 3.80 2k7qA20 SER 2032 HB3 -0.01 0.00 0.01 -0.04 3.93 3.89 2k7qA20 SER 2033 H 0.00 0.21 -0.26 -0.55 8.46 7.87 2k7qA20 SER 2033 HA -0.07 0.08 0.38 -0.75 4.49 4.12 2k7qA20 SER 2033 HB2 -0.07 -0.03 0.20 -0.04 3.95 4.01 2k7qA20 SER 2033 HB3 -0.00 -0.07 0.06 -0.04 3.93 3.88 2k7qA20 PRO 2034 HA -0.30 0.10 0.47 -0.51 4.44 4.19 2k7qA20 PRO 2034 HB2 -0.34 -0.00 -0.14 -0.04 2.28 1.76 2k7qA20 PRO 2034 HB3 -0.85 -0.03 -0.01 -0.04 2.02 1.09 2k7qA20 PRO 2034 HG2 -0.11 0.02 0.04 -0.04 2.03 1.94 2k7qA20 PRO 2034 HG3 -0.12 -0.00 0.03 -0.04 2.03 1.90 2k7qA20 PRO 2034 HD2 -0.07 0.13 0.32 -0.04 3.68 4.01 2k7qA20 PRO 2034 HD3 -0.10 0.04 0.16 -0.04 3.65 3.71 2k7qA20 ILE 2035 H -0.17 0.64 0.30 -0.55 8.25 8.48 2k7qA20 ILE 2035 HA -0.05 0.25 0.88 -0.75 4.18 4.50 2k7qA20 ILE 2035 HB -0.05 -0.09 0.13 -0.04 1.89 1.83 2k7qA20 ILE 2035 HG12 -0.03 -0.08 -0.07 -0.04 1.49 1.27 2k7qA20 ILE 2035 HG13 -0.04 0.29 -0.18 -0.04 1.21 1.24 2k7qA20 ILE 2035 HG23 -0.02 0.03 -0.05 -0.04 0.93 0.85 2k7qA20 ILE 2035 HD13 -0.04 -0.04 -0.13 -0.04 0.88 0.62 2k7qA20 PRO 2036 HA -0.01 0.20 0.70 -0.51 4.44 4.82 2k7qA20 PRO 2036 HB2 0.01 -0.04 -0.07 -0.04 2.28 2.14 2k7qA20 PRO 2036 HB3 -0.01 0.02 0.01 -0.04 2.02 1.99 2k7qA20 PRO 2036 HG2 -0.00 -0.01 0.11 -0.04 2.03 2.09 2k7qA20 PRO 2036 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 2k7qA20 PRO 2036 HD2 -0.02 0.08 0.29 -0.04 3.68 3.98 2k7qA20 PRO 2036 HD3 -0.04 0.27 0.15 -0.04 3.65 3.99 2k7qA20 VAL 2037 H 0.05 0.82 0.35 -0.55 8.24 8.91 2k7qA20 VAL 2037 HA 0.06 0.09 0.67 -0.75 4.13 4.19 2k7qA20 VAL 2037 HB 0.11 -0.03 0.04 -0.04 2.12 2.19 2k7qA20 VAL 2037 HG13 0.14 0.01 -0.13 -0.04 0.97 0.95 2k7qA20 VAL 2037 HG23 0.06 0.03 -0.23 -0.04 0.95 0.76 2k7qA20 VAL 2038 H 0.06 0.19 0.08 -0.55 8.24 8.02 2k7qA20 VAL 2038 HA 0.10 0.12 0.64 -0.75 4.13 4.24 2k7qA20 VAL 2038 HB 0.05 0.02 0.08 -0.04 2.12 2.22 2k7qA20 VAL 2038 HG13 0.05 -0.03 -0.22 -0.04 0.97 0.74 2k7qA20 VAL 2038 HG23 0.04 0.00 -0.10 -0.04 0.95 0.86 2k7qA20 ILE 2039 H 0.11 0.61 0.19 -0.55 8.25 8.61 2k7qA20 ILE 2039 HA 0.06 0.11 0.73 -0.75 4.18 4.32 2k7qA20 ILE 2039 HB -0.01 0.05 0.18 -0.04 1.89 2.07 2k7qA20 ILE 2039 HG12 -0.58 0.01 -0.02 -0.04 1.49 0.85 2k7qA20 ILE 2039 HG13 -0.10 0.01 -0.05 -0.04 1.21 1.03 2k7qA20 ILE 2039 HG23 -0.02 -0.00 -0.12 -0.04 0.93 0.75 2k7qA20 ILE 2039 HD13 -0.04 0.01 -0.27 -0.04 0.88 0.54 2k7qA20 SER 2040 H 0.06 0.22 0.18 -0.55 8.46 8.37 2k7qA20 SER 2040 HA 0.05 0.13 0.81 -0.75 4.49 4.73 2k7qA20 SER 2040 HB2 0.04 0.10 0.05 -0.04 3.95 4.10 2k7qA20 SER 2040 HB3 0.04 0.04 0.06 -0.04 3.93 4.03 2k7qA20 GLN 2041 H 0.04 0.17 0.17 -0.55 8.47 8.30 2k7qA20 GLN 2041 HA 0.04 0.15 0.45 -0.75 4.36 4.24 2k7qA20 GLN 2041 HB2 0.03 0.00 0.15 -0.04 2.15 2.30 2k7qA20 GLN 2041 HB3 0.03 -0.01 0.12 -0.04 2.02 2.11 2k7qA20 GLN 2041 HG2 0.03 0.05 -0.02 -0.04 2.40 2.42 2k7qA20 GLN 2041 HG3 0.03 0.04 0.09 -0.04 2.39 2.52 2k7qA20 GLN 2041 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 2k7qA20 GLN 2041 HE22 0.02 0.01 0.01 -0.04 7.69 7.68 2k7qA20 SER 2042 H 0.04 0.01 -0.21 -0.55 8.46 7.75 2k7qA20 SER 2042 HA 0.04 0.10 0.37 -0.75 4.49 4.24 2k7qA20 SER 2042 HB2 0.03 -0.01 -0.03 -0.04 3.95 3.89 2k7qA20 SER 2042 HB3 0.02 0.08 0.07 -0.04 3.93 4.06 2k7qA20 GLU 2043 H 0.06 0.31 -0.59 -0.55 8.60 7.84 2k7qA20 GLU 2043 HA 0.05 0.23 0.66 -0.75 4.29 4.47 2k7qA20 GLU 2043 HB2 0.15 0.11 0.05 -0.04 2.09 2.36 2k7qA20 GLU 2043 HB3 0.16 -0.06 0.16 -0.04 1.99 2.21 2k7qA20 GLU 2043 HG2 0.06 -0.16 0.03 -0.04 2.34 2.23 2k7qA20 GLU 2043 HG3 0.10 -0.02 0.09 -0.04 2.34 2.47 2k7qA20 ILE 2044 H 0.08 0.39 -0.18 -0.55 8.25 7.98 2k7qA20 ILE 2044 HA 0.09 0.12 0.73 -0.75 4.18 4.37 2k7qA20 ILE 2044 HB 0.04 0.04 0.23 -0.04 1.89 2.17 2k7qA20 ILE 2044 HG12 0.05 0.01 -0.10 -0.04 1.49 1.41 2k7qA20 ILE 2044 HG13 0.03 -0.08 -0.20 -0.04 1.21 0.92 2k7qA20 ILE 2044 HG23 0.01 0.00 -0.07 -0.04 0.93 0.84 2k7qA20 ILE 2044 HD13 -0.00 0.05 -0.24 -0.04 0.88 0.65 2k7qA20 GLY 2045 H 0.10 0.62 0.30 -0.55 8.43 8.90 2k7qA20 GLY 2045 HA2 -0.18 -0.00 0.33 -0.51 4.01 3.64 2k7qA20 GLY 2045 HA3 -0.04 0.02 0.28 -0.51 4.01 3.76 2k7qA20 ASP 2046 H 0.24 0.25 -0.45 -0.55 8.40 7.90 2k7qA20 ASP 2046 HA 0.12 0.04 0.38 -0.75 4.63 4.42 2k7qA20 ASP 2046 HB2 0.08 0.08 -0.09 -0.04 2.71 2.75 2k7qA20 ASP 2046 HB3 0.07 0.11 0.14 -0.04 2.70 2.99 2k7qA20 ALA 2047 H 0.19 0.44 0.32 -0.55 8.40 8.81 2k7qA20 ALA 2047 HA 0.14 0.02 0.35 -0.75 4.34 4.09 2k7qA20 ALA 2047 HB3 0.15 0.06 0.05 -0.04 1.41 1.63 2k7qA20 SER 2048 H 0.05 0.09 -0.14 -0.55 8.46 7.91 2k7qA20 SER 2048 HA 0.01 0.10 0.37 -0.75 4.49 4.20 2k7qA20 SER 2048 HB2 0.02 -0.01 0.00 -0.04 3.95 3.92 2k7qA20 SER 2048 HB3 0.01 0.02 0.08 -0.04 3.93 3.99 2k7qA20 ARG 2049 H -0.01 0.24 -0.53 -0.55 8.46 7.60 2k7qA20 ARG 2049 HA -0.04 0.07 0.56 -0.75 4.34 4.18 2k7qA20 ARG 2049 HB2 -0.05 0.21 0.01 -0.04 1.90 2.03 2k7qA20 ARG 2049 HB3 -0.06 -0.10 -0.16 -0.04 1.80 1.44 2k7qA20 ARG 2049 HG2 -0.01 -0.03 -0.07 -0.04 1.67 1.51 2k7qA20 ARG 2049 HG3 -0.00 -0.11 -0.10 -0.04 1.67 1.41 2k7qA20 ARG 2049 HD2 0.01 -0.12 0.01 -0.04 3.22 3.07 2k7qA20 ARG 2049 HD3 0.00 0.22 0.05 -0.04 3.22 3.45 2k7qA20 VAL 2050 H -0.11 0.48 -0.20 -0.55 8.24 7.87 2k7qA20 VAL 2050 HA -0.21 0.01 0.67 -0.75 4.13 3.84 2k7qA20 VAL 2050 HB -0.14 0.11 0.14 -0.04 2.12 2.19 2k7qA20 VAL 2050 HG13 -0.15 -0.03 -0.21 -0.04 0.97 0.54 2k7qA20 VAL 2050 HG23 -0.74 -0.02 -0.06 -0.04 0.95 0.09 2k7qA20 ARG 2051 H -0.09 0.49 0.37 -0.55 8.46 8.68 2k7qA20 ARG 2051 HA -0.00 0.23 0.83 -0.75 4.34 4.64 2k7qA20 ARG 2051 HB2 -0.03 -0.08 0.10 -0.04 1.90 1.85 2k7qA20 ARG 2051 HB3 -0.01 -0.02 0.09 -0.04 1.80 1.83 2k7qA20 ARG 2051 HG2 -0.04 0.11 -0.16 -0.04 1.67 1.54 2k7qA20 ARG 2051 HG3 -0.02 -0.07 -0.02 -0.04 1.67 1.52 2k7qA20 ARG 2051 HD2 -0.01 0.27 -0.27 -0.04 3.22 3.17 2k7qA20 ARG 2051 HD3 -0.01 -0.03 -0.08 -0.04 3.22 3.06 2k7qA20 VAL 2052 H 0.02 0.30 0.22 -0.55 8.24 8.23 2k7qA20 VAL 2052 HA 0.00 0.07 0.79 -0.75 4.13 4.24 2k7qA20 VAL 2052 HB -0.08 0.07 0.11 -0.04 2.12 2.17 2k7qA20 VAL 2052 HG13 0.02 -0.02 -0.18 -0.04 0.97 0.75 2k7qA20 VAL 2052 HG23 -0.08 0.01 -0.09 -0.04 0.95 0.74 2k7qA20 SER 2053 H 0.02 0.71 0.36 -0.55 8.46 9.00 2k7qA20 SER 2053 HA 0.02 0.16 0.77 -0.75 4.49 4.69 2k7qA20 SER 2053 HB2 0.02 -0.06 -0.06 -0.04 3.95 3.80 2k7qA20 SER 2053 HB3 0.02 -0.05 0.06 -0.04 3.93 3.92 2k7qA20 GLY 2054 H 0.05 0.14 0.15 -0.55 8.43 8.22 2k7qA20 GLY 2054 HA2 0.05 0.02 0.41 -0.51 4.01 3.98 2k7qA20 GLY 2054 HA3 0.08 0.10 0.77 -0.51 4.01 4.45 2k7qA20 GLN 2055 H 0.07 0.16 0.24 -0.55 8.47 8.39 2k7qA20 GLN 2055 HA 0.15 0.09 0.36 -0.75 4.36 4.21 2k7qA20 GLN 2055 HB2 0.04 -0.03 0.17 -0.04 2.15 2.29 2k7qA20 GLN 2055 HB3 0.05 0.04 0.20 -0.04 2.02 2.27 2k7qA20 GLN 2055 HG2 0.05 0.12 0.02 -0.04 2.40 2.55 2k7qA20 GLN 2055 HG3 0.05 -0.02 0.11 -0.04 2.39 2.50 2k7qA20 GLN 2055 HE21 0.02 0.01 -0.00 -0.04 6.97 6.95 2k7qA20 GLN 2055 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 2k7qA20 GLY 2056 H 0.12 0.45 0.10 -0.55 8.43 8.55 2k7qA20 GLY 2056 HA2 0.07 0.26 0.36 -0.51 4.01 4.19 2k7qA20 GLY 2056 HA3 0.22 -0.00 0.15 -0.51 4.01 3.87 2k7qA20 LEU 2057 H -0.13 0.19 -0.64 -0.55 8.37 7.24 2k7qA20 LEU 2057 HA -0.49 0.11 0.51 -0.75 4.35 3.72 2k7qA20 LEU 2057 HB2 -0.67 0.10 -0.08 -0.04 1.64 0.95 2k7qA20 LEU 2057 HB3 -1.12 0.01 0.00 -0.04 1.64 0.49 2k7qA20 LEU 2057 HG -0.54 -0.08 -0.22 -0.04 1.64 0.76 2k7qA20 LEU 2057 HD13 -0.66 0.00 -0.18 -0.04 0.93 0.05 2k7qA20 LEU 2057 HD23 -1.33 0.01 -0.17 -0.04 0.89 -0.64 2k7qA20 HIS 2058 H -0.03 0.35 -0.06 -0.55 8.41 8.13 2k7qA20 HIS 2058 HA 0.04 0.26 0.89 -0.75 4.63 5.07 2k7qA20 HIS 2058 HB2 0.01 0.03 0.16 -0.04 3.26 3.42 2k7qA20 HIS 2058 HB3 0.02 -0.04 0.09 -0.04 3.20 3.23 2k7qA20 HIS 2058 HD2 -0.03 0.05 -0.00 -0.04 6.97 6.94 2k7qA20 HIS 2058 HE1 0.10 -0.00 -0.03 -0.04 7.75 7.78 2k7qA20 GLU 2059 H 0.09 0.51 0.32 -0.55 8.60 8.98 2k7qA20 GLU 2059 HA 0.06 0.12 0.66 -0.75 4.29 4.38 2k7qA20 GLU 2059 HB2 0.05 0.06 0.19 -0.04 2.09 2.35 2k7qA20 GLU 2059 HB3 0.07 0.06 -0.05 -0.04 1.99 2.03 2k7qA20 GLU 2059 HG2 0.08 -0.04 0.02 -0.04 2.34 2.36 2k7qA20 GLU 2059 HG3 0.05 -0.02 -0.14 -0.04 2.34 2.18 2k7qA20 GLY 2060 H 0.03 0.66 0.32 -0.55 8.43 8.90 2k7qA20 GLY 2060 HA2 -0.01 0.07 0.67 -0.51 4.01 4.23 2k7qA20 GLY 2060 HA3 -0.04 0.06 0.27 -0.51 4.01 3.78 2k7qA20 HIS 2061 H -0.04 0.30 0.19 -0.55 8.41 8.32 2k7qA20 HIS 2061 HA -0.09 0.26 0.90 -0.75 4.63 4.95 2k7qA20 HIS 2061 HB2 -0.05 0.00 -0.17 -0.04 3.26 3.01 2k7qA20 HIS 2061 HB3 -0.06 0.04 0.01 -0.04 3.20 3.14 2k7qA20 HIS 2061 HD2 -0.03 0.02 -0.03 -0.04 6.97 6.88 2k7qA20 HIS 2061 HE1 0.15 0.02 0.03 -0.04 7.75 7.90 2k7qA20 THR 2062 H -0.89 0.35 0.30 -0.55 8.28 7.49 2k7qA20 THR 2062 HA -0.23 0.48 0.39 -0.75 4.39 4.28 2k7qA20 THR 2062 HB -0.58 0.14 0.00 -0.04 4.32 3.84 2k7qA20 THR 2062 HG23 -0.30 0.05 -0.30 -0.04 1.22 0.63 2k7qA20 PHE 2063 H 0.06 -0.01 0.00 -0.55 8.34 7.84 2k7qA20 PHE 2063 HA 0.05 0.18 0.51 -0.75 4.62 4.60 2k7qA20 PHE 2063 HB2 0.19 -0.03 0.02 -0.04 3.15 3.29 2k7qA20 PHE 2063 HB3 0.06 0.01 0.07 -0.04 3.06 3.16 2k7qA20 PHE 2063 HD2 0.11 0.05 -0.08 -0.04 7.28 7.32 2k7qA20 PHE 2063 HE2 0.03 -0.01 -0.06 -0.04 7.38 7.30 2k7qA20 PHE 2063 HZ 0.01 0.05 -0.33 -0.04 7.32 7.01 2k7qA20 GLU 2064 H 0.27 0.09 -0.25 -0.55 8.60 8.16 2k7qA20 GLU 2064 HA 0.04 0.18 0.76 -0.75 4.29 4.51 2k7qA20 GLU 2064 HB2 -0.03 -0.08 -0.03 -0.04 2.09 1.90 2k7qA20 GLU 2064 HB3 -0.03 0.11 -0.03 -0.04 1.99 2.00 2k7qA20 GLU 2064 HG2 -0.01 0.07 -0.05 -0.04 2.34 2.31 2k7qA20 GLU 2064 HG3 -0.04 -0.11 -0.23 -0.04 2.34 1.92 2k7qA20 PRO 2065 HA -0.16 0.17 0.54 -0.51 4.44 4.48 2k7qA20 PRO 2065 HB2 -0.08 0.03 -0.09 -0.04 2.28 2.09 2k7qA20 PRO 2065 HB3 -0.06 -0.01 -0.08 -0.04 2.02 1.83 2k7qA20 PRO 2065 HG2 -0.05 -0.01 0.04 -0.04 2.03 1.97 2k7qA20 PRO 2065 HG3 -0.03 0.02 0.01 -0.04 2.03 1.98 2k7qA20 PRO 2065 HD2 -0.02 0.04 0.19 -0.04 3.68 3.85 2k7qA20 PRO 2065 HD3 -0.01 0.16 0.10 -0.04 3.65 3.86 2k7qA20 ALA 2066 H -0.44 0.62 0.43 -0.55 8.40 8.46 2k7qA20 ALA 2066 HA -0.11 0.05 0.80 -0.75 4.34 4.33 2k7qA20 ALA 2066 HB3 -0.47 -0.00 0.16 -0.04 1.41 1.06 2k7qA20 GLU 2067 H 0.03 0.14 0.25 -0.55 8.60 8.47 2k7qA20 GLU 2067 HA -0.00 0.37 0.99 -0.75 4.29 4.90 2k7qA20 GLU 2067 HB2 -0.05 0.02 0.04 -0.04 2.09 2.06 2k7qA20 GLU 2067 HB3 -0.04 0.06 -0.21 -0.04 1.99 1.76 2k7qA20 GLU 2067 HG2 -0.00 0.01 0.03 -0.04 2.34 2.34 2k7qA20 GLU 2067 HG3 0.02 -0.10 -0.14 -0.04 2.34 2.07 2k7qA20 PHE 2068 H -0.23 0.67 0.36 -0.55 8.34 8.59 2k7qA20 PHE 2068 HA -0.03 -0.03 0.66 -0.75 4.62 4.47 2k7qA20 PHE 2068 HB2 -0.11 0.22 0.09 -0.04 3.15 3.31 2k7qA20 PHE 2068 HB3 -0.05 -0.10 -0.22 -0.04 3.06 2.64 2k7qA20 PHE 2068 HD2 0.00 -0.01 -0.40 -0.04 7.28 6.82 2k7qA20 PHE 2068 HE2 0.02 0.00 -0.26 -0.04 7.38 7.10 2k7qA20 PHE 2068 HZ -0.07 -0.01 -0.23 -0.04 7.32 6.98 2k7qA20 ILE 2069 H 0.12 0.77 0.36 -0.55 8.25 8.95 2k7qA20 ILE 2069 HA -0.05 0.29 0.99 -0.75 4.18 4.64 2k7qA20 ILE 2069 HB 0.02 -0.04 -0.01 -0.04 1.89 1.82 2k7qA20 ILE 2069 HG12 -0.01 -0.03 -0.13 -0.04 1.49 1.27 2k7qA20 ILE 2069 HG13 -0.03 0.04 -0.22 -0.04 1.21 0.95 2k7qA20 ILE 2069 HG23 -0.01 -0.01 -0.26 -0.04 0.93 0.61 2k7qA20 ILE 2069 HD13 -0.03 0.01 -0.27 -0.04 0.88 0.56 2k7qA20 ILE 2070 H -0.02 0.74 0.38 -0.55 8.25 8.80 2k7qA20 ILE 2070 HA 0.02 0.20 0.95 -0.75 4.18 4.59 2k7qA20 ILE 2070 HB 0.00 -0.03 0.11 -0.04 1.89 1.92 2k7qA20 ILE 2070 HG12 0.14 0.07 -0.15 -0.04 1.49 1.51 2k7qA20 ILE 2070 HG13 0.06 -0.02 -0.29 -0.04 1.21 0.92 2k7qA20 ILE 2070 HG23 0.00 -0.00 -0.15 -0.04 0.93 0.74 2k7qA20 ILE 2070 HD13 0.12 -0.00 -0.15 -0.04 0.88 0.81 2k7qA20 ASP 2071 H -0.03 0.86 0.24 -0.55 8.40 8.92 2k7qA20 ASP 2071 HA -0.04 0.05 0.88 -0.75 4.63 4.76 2k7qA20 ASP 2071 HB2 -0.03 -0.01 -0.16 -0.04 2.71 2.47 2k7qA20 ASP 2071 HB3 -0.04 0.06 0.07 -0.04 2.70 2.75 2k7qA20 THR 2072 H -0.07 0.24 0.07 -0.55 8.28 7.97 2k7qA20 THR 2072 HA -0.27 0.17 0.65 -0.75 4.39 4.18 2k7qA20 THR 2072 HB -0.17 0.05 -0.08 -0.04 4.32 4.08 2k7qA20 THR 2072 HG23 -0.23 0.00 -0.19 -0.04 1.22 0.76 2k7qA20 ARG 2073 H -0.08 0.05 -0.15 -0.55 8.46 7.73 2k7qA20 ARG 2073 HA -0.08 0.14 0.26 -0.75 4.34 3.90 2k7qA20 ARG 2073 HB2 -0.05 -0.04 0.05 -0.04 1.90 1.82 2k7qA20 ARG 2073 HB3 -0.05 0.06 0.04 -0.04 1.80 1.82 2k7qA20 ARG 2073 HG2 -0.04 0.10 0.04 -0.04 1.67 1.73 2k7qA20 ARG 2073 HG3 -0.04 -0.15 0.01 -0.04 1.67 1.45 2k7qA20 ARG 2073 HD2 -0.02 0.04 0.04 -0.04 3.22 3.24 2k7qA20 ARG 2073 HD3 -0.02 -0.00 -0.16 -0.04 3.22 2.99 2k7qA20 ASP 2074 H -0.09 0.06 -0.22 -0.55 8.40 7.60 2k7qA20 ASP 2074 HA -0.07 0.11 0.60 -0.75 4.63 4.52 2k7qA20 ASP 2074 HB2 -0.05 -0.07 0.05 -0.04 2.71 2.61 2k7qA20 ASP 2074 HB3 -0.07 0.18 0.05 -0.04 2.70 2.81 2k7qA20 ALA 2075 H -0.15 0.03 -0.44 -0.55 8.40 7.29 2k7qA20 ALA 2075 HA -0.07 0.09 0.27 -0.75 4.34 3.87 2k7qA20 ALA 2075 HB3 -0.38 0.02 -0.18 -0.04 1.41 0.82 2k7qA20 GLY 2076 H -0.14 0.17 -0.56 -0.55 8.43 7.35 2k7qA20 GLY 2076 HA2 -0.43 -0.03 0.28 -0.51 4.01 3.32 2k7qA20 GLY 2076 HA3 -0.17 0.11 0.61 -0.51 4.01 4.05 2k7qA20 TYR 2077 H 0.11 0.71 0.44 -0.55 8.29 9.00 2k7qA20 TYR 2077 HA 0.02 0.16 0.85 -0.75 4.56 4.84 2k7qA20 TYR 2077 HB2 -0.09 0.05 0.20 -0.04 3.06 3.18 2k7qA20 TYR 2077 HB3 -0.13 0.01 0.24 -0.04 2.98 3.05 2k7qA20 TYR 2077 HD2 -0.17 0.13 0.19 -0.04 7.15 7.26 2k7qA20 TYR 2077 HE2 -0.24 0.04 0.08 -0.04 6.85 6.69 2k7qA20 GLY 2078 H 0.08 0.71 0.33 -0.55 8.43 9.01 2k7qA20 GLY 2078 HA2 -0.17 0.05 0.38 -0.51 4.01 3.77 2k7qA20 GLY 2078 HA3 -0.60 0.02 0.64 -0.51 4.01 3.56 2k7qA20 GLY 2079 H -0.63 0.16 0.21 -0.55 8.43 7.63 2k7qA20 GLY 2079 HA2 0.01 0.04 0.68 -0.51 4.01 4.23 2k7qA20 GLY 2079 HA3 -0.07 0.07 0.41 -0.51 4.01 3.90 2k7qA20 LEU 2080 H 0.09 0.56 0.25 -0.55 8.37 8.72 2k7qA20 LEU 2080 HA 0.21 0.24 0.93 -0.75 4.35 4.98 2k7qA20 LEU 2080 HB2 0.22 -0.06 -0.04 -0.04 1.64 1.72 2k7qA20 LEU 2080 HB3 0.11 -0.03 0.07 -0.04 1.64 1.75 2k7qA20 LEU 2080 HG 0.10 -0.04 -0.12 -0.04 1.64 1.53 2k7qA20 LEU 2080 HD13 0.11 0.03 -0.22 -0.04 0.93 0.81 2k7qA20 LEU 2080 HD23 0.17 0.02 -0.18 -0.04 0.89 0.87 2k7qA20 SER 2081 H 0.11 0.79 0.42 -0.55 8.46 9.24 2k7qA20 SER 2081 HA 0.07 0.19 0.99 -0.75 4.49 4.99 2k7qA20 SER 2081 HB2 0.05 -0.04 -0.01 -0.04 3.95 3.90 2k7qA20 SER 2081 HB3 0.07 -0.04 0.06 -0.04 3.93 3.98 2k7qA20 LEU 2082 H 0.09 0.70 0.38 -0.55 8.37 8.99 2k7qA20 LEU 2082 HA 0.10 0.32 1.02 -0.75 4.35 5.04 2k7qA20 LEU 2082 HB2 0.10 -0.05 -0.26 -0.04 1.64 1.39 2k7qA20 LEU 2082 HB3 0.08 -0.01 0.05 -0.04 1.64 1.71 2k7qA20 LEU 2082 HG 0.13 0.15 -0.00 -0.04 1.64 1.88 2k7qA20 LEU 2082 HD13 0.22 -0.02 -0.16 -0.04 0.93 0.93 2k7qA20 LEU 2082 HD23 0.11 -0.02 -0.30 -0.04 0.89 0.64 2k7qA20 SER 2083 H 0.09 0.48 0.33 -0.55 8.46 8.81 2k7qA20 SER 2083 HA 0.10 0.27 1.05 -0.75 4.49 5.15 2k7qA20 SER 2083 HB2 0.07 -0.06 0.08 -0.04 3.95 3.99 2k7qA20 SER 2083 HB3 0.06 0.05 -0.01 -0.04 3.93 3.99 2k7qA20 ILE 2084 H 0.04 0.73 0.37 -0.55 8.25 8.85 2k7qA20 ILE 2084 HA -0.02 0.32 1.09 -0.75 4.18 4.82 2k7qA20 ILE 2084 HB -0.07 -0.06 0.07 -0.04 1.89 1.79 2k7qA20 ILE 2084 HG12 -0.16 0.03 -0.15 -0.04 1.49 1.17 2k7qA20 ILE 2084 HG13 -0.06 -0.07 -0.23 -0.04 1.21 0.81 2k7qA20 ILE 2084 HG23 -0.17 0.02 -0.17 -0.04 0.93 0.56 2k7qA20 ILE 2084 HD13 -0.64 -0.00 -0.21 -0.04 0.88 -0.01 2k7qA20 GLU 2085 H 0.05 0.75 0.41 -0.55 8.60 9.26 2k7qA20 GLU 2085 HA 0.04 0.22 1.05 -0.75 4.29 4.85 2k7qA20 GLU 2085 HB2 0.01 -0.03 0.10 -0.04 2.09 2.13 2k7qA20 GLU 2085 HB3 -0.00 0.03 0.02 -0.04 1.99 2.00 2k7qA20 GLU 2085 HG2 0.03 -0.01 -0.14 -0.04 2.34 2.18 2k7qA20 GLU 2085 HG3 0.03 -0.03 -0.35 -0.04 2.34 1.95 2k7qA20 GLY 2086 H -0.04 0.68 0.38 -0.55 8.43 8.90 2k7qA20 GLY 2086 HA2 -0.31 0.13 0.55 -0.51 4.01 3.86 2k7qA20 GLY 2086 HA3 -0.77 0.07 0.42 -0.51 4.01 3.22 2k7qA20 PRO 2087 HA -0.11 0.08 0.47 -0.51 4.44 4.37 2k7qA20 PRO 2087 HB2 -0.06 0.01 0.04 -0.04 2.28 2.23 2k7qA20 PRO 2087 HB3 -0.12 -0.01 0.12 -0.04 2.02 1.97 2k7qA20 PRO 2087 HG2 -0.17 0.02 -0.12 -0.04 2.03 1.73 2k7qA20 PRO 2087 HG3 -0.19 0.11 -0.05 -0.04 2.03 1.86 2k7qA20 PRO 2087 HD2 -1.60 0.11 0.10 -0.04 3.68 2.25 2k7qA20 PRO 2087 HD3 -0.48 0.22 0.20 -0.04 3.65 3.55 2k7qA20 SER 2088 H -0.05 0.19 -0.35 -0.55 8.46 7.70 2k7qA20 SER 2088 HA 0.04 0.11 0.48 -0.75 4.49 4.36 2k7qA20 SER 2088 HB2 0.06 0.09 -0.24 -0.04 3.95 3.83 2k7qA20 SER 2088 HB3 0.15 -0.05 -0.10 -0.04 3.93 3.90 2k7qA20 LYS 2089 H 0.07 0.11 0.08 -0.55 8.42 8.12 2k7qA20 LYS 2089 HA 0.09 0.09 0.38 -0.75 4.32 4.12 2k7qA20 LYS 2089 HB2 0.05 0.01 0.08 -0.04 1.87 1.96 2k7qA20 LYS 2089 HB3 0.05 -0.02 0.02 -0.04 1.79 1.80 2k7qA20 LYS 2089 HG2 0.05 -0.01 0.03 -0.04 1.46 1.49 2k7qA20 LYS 2089 HG3 0.04 0.06 0.04 -0.04 1.46 1.57 2k7qA20 LYS 2089 HD2 0.02 0.00 -0.02 -0.04 1.69 1.65 2k7qA20 LYS 2089 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.61 2k7qA20 LYS 2089 HE2 0.05 -0.02 -0.36 -0.04 2.99 2.62 2k7qA20 LYS 2089 HE3 0.03 0.05 -0.49 -0.04 2.99 2.55 2k7qA20 VAL 2090 H 0.08 0.20 0.10 -0.55 8.24 8.08 2k7qA20 VAL 2090 HA 0.09 0.18 0.74 -0.75 4.13 4.38 2k7qA20 VAL 2090 HB 0.18 -0.07 -0.16 -0.04 2.12 2.02 2k7qA20 VAL 2090 HG13 0.16 0.06 -0.33 -0.04 0.97 0.81 2k7qA20 VAL 2090 HG23 0.05 0.00 -0.19 -0.04 0.95 0.78 2k7qA20 ASP 2091 H 0.06 0.19 0.11 -0.55 8.40 8.21 2k7qA20 ASP 2091 HA 0.02 0.11 0.79 -0.75 4.63 4.79 2k7qA20 ASP 2091 HB2 0.03 -0.02 0.18 -0.04 2.71 2.86 2k7qA20 ASP 2091 HB3 0.02 0.06 0.02 -0.04 2.70 2.75 2k7qA20 ILE 2092 H 0.01 0.20 0.14 -0.55 8.25 8.05 2k7qA20 ILE 2092 HA 0.08 0.24 0.73 -0.75 4.18 4.47 2k7qA20 ILE 2092 HB -0.00 0.01 0.02 -0.04 1.89 1.87 2k7qA20 ILE 2092 HG12 0.02 0.01 -0.19 -0.04 1.49 1.28 2k7qA20 ILE 2092 HG13 0.02 0.05 -0.12 -0.04 1.21 1.12 2k7qA20 ILE 2092 HG23 0.02 0.01 -0.16 -0.04 0.93 0.75 2k7qA20 ILE 2092 HD13 0.01 -0.01 -0.29 -0.04 0.88 0.55 2k7qA20 ASN 2093 H 0.02 0.73 0.39 -0.55 8.53 9.12 2k7qA20 ASN 2093 HA -0.01 0.13 0.79 -0.75 4.76 4.91 2k7qA20 ASN 2093 HB2 -0.01 -0.00 -0.01 -0.04 2.88 2.82 2k7qA20 ASN 2093 HB3 -0.02 -0.00 0.05 -0.04 2.79 2.78 2k7qA20 ASN 2093 HD21 0.02 0.18 -0.31 -0.04 7.03 6.88 2k7qA20 ASN 2093 HD22 0.01 -0.05 -0.23 -0.04 7.74 7.43 2k7qA20 THR 2094 H -0.03 0.22 0.21 -0.55 8.28 8.14 2k7qA20 THR 2094 HA -0.07 0.29 0.95 -0.75 4.39 4.80 2k7qA20 THR 2094 HB -0.03 -0.01 0.00 -0.04 4.32 4.24 2k7qA20 THR 2094 HG23 -0.04 0.00 -0.24 -0.04 1.22 0.90 2k7qA20 GLU 2095 H -0.06 0.62 0.30 -0.55 8.60 8.92 2k7qA20 GLU 2095 HA -0.02 0.08 0.62 -0.75 4.29 4.21 2k7qA20 GLU 2095 HB2 -0.03 0.09 -0.19 -0.04 2.09 1.92 2k7qA20 GLU 2095 HB3 -0.04 -0.06 -0.04 -0.04 1.99 1.81 2k7qA20 GLU 2095 HG2 -0.02 -0.03 -0.06 -0.04 2.34 2.18 2k7qA20 GLU 2095 HG3 -0.02 0.09 -0.20 -0.04 2.34 2.17 2k7qA20 ASP 2096 H -0.01 0.17 0.16 -0.55 8.40 8.17 2k7qA20 ASP 2096 HA -0.02 0.14 0.79 -0.75 4.63 4.79 2k7qA20 ASP 2096 HB2 -0.00 0.00 0.07 -0.04 2.71 2.74 2k7qA20 ASP 2096 HB3 -0.00 -0.02 0.15 -0.04 2.70 2.78 2k7qA20 LEU 2097 H -0.02 0.64 0.33 -0.55 8.37 8.78 2k7qA20 LEU 2097 HA -0.01 0.17 0.71 -0.75 4.35 4.47 2k7qA20 LEU 2097 HB2 -0.02 -0.06 0.05 -0.04 1.64 1.58 2k7qA20 LEU 2097 HB3 -0.02 -0.08 0.09 -0.04 1.64 1.59 2k7qA20 LEU 2097 HG -0.03 0.08 -0.10 -0.04 1.64 1.55 2k7qA20 LEU 2097 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.73 2k7qA20 LEU 2097 HD23 -0.03 0.03 -0.21 -0.04 0.89 0.64 2k7qA20 GLU 2098 H -0.01 0.19 0.17 -0.55 8.60 8.40 2k7qA20 GLU 2098 HA -0.00 0.13 0.39 -0.75 4.29 4.06 2k7qA20 GLU 2098 HB2 -0.01 -0.02 0.09 -0.04 2.09 2.11 2k7qA20 GLU 2098 HB3 -0.01 0.07 0.10 -0.04 1.99 2.11 2k7qA20 GLU 2098 HG2 -0.01 -0.03 0.10 -0.04 2.34 2.36 2k7qA20 GLU 2098 HG3 -0.01 0.04 0.05 -0.04 2.34 2.38 2k7qA20 ASP 2099 H -0.01 0.00 -0.30 -0.55 8.40 7.54 2k7qA20 ASP 2099 HA -0.01 0.17 0.58 -0.75 4.63 4.62 2k7qA20 ASP 2099 HB2 -0.01 -0.09 0.00 -0.04 2.71 2.57 2k7qA20 ASP 2099 HB3 -0.01 0.05 0.07 -0.04 2.70 2.77 2k7qA20 GLY 2100 H -0.01 0.38 -0.34 -0.55 8.43 7.92 2k7qA20 GLY 2100 HA2 -0.00 0.08 0.31 -0.51 4.01 3.89 2k7qA20 GLY 2100 HA3 -0.01 0.11 0.61 -0.51 4.01 4.21 2k7qA20 THR 2101 H -0.01 -0.08 -0.25 -0.55 8.28 7.39 2k7qA20 THR 2101 HA -0.02 0.14 0.76 -0.75 4.39 4.51 2k7qA20 THR 2101 HB -0.02 0.12 0.02 -0.04 4.32 4.40 2k7qA20 THR 2101 HG23 -0.02 -0.00 -0.10 -0.04 1.22 1.06 2k7qA20 CYS 2102 H -0.02 0.61 0.35 -0.55 8.50 8.88 2k7qA20 CYS 2102 HA -0.03 0.20 0.99 -0.75 4.58 4.98 2k7qA20 CYS 2102 HB2 -0.01 0.02 -0.00 -0.04 2.97 2.93 2k7qA20 CYS 2102 HB3 -0.02 -0.04 0.15 -0.04 2.97 3.02 2k7qA20 ARG 2103 H -0.06 0.71 0.37 -0.55 8.46 8.93 2k7qA20 ARG 2103 HA -0.13 0.16 0.91 -0.75 4.34 4.53 2k7qA20 ARG 2103 HB2 -0.06 -0.07 0.02 -0.04 1.90 1.74 2k7qA20 ARG 2103 HB3 -0.07 0.01 0.09 -0.04 1.80 1.79 2k7qA20 ARG 2103 HG2 -0.11 0.01 -0.40 -0.04 1.67 1.13 2k7qA20 ARG 2103 HG3 -0.11 0.02 -0.05 -0.04 1.67 1.49 2k7qA20 ARG 2103 HD2 -0.05 -0.02 -0.13 -0.04 3.22 2.98 2k7qA20 ARG 2103 HD3 -0.06 0.03 -0.15 -0.04 3.22 3.00 2k7qA20 VAL 2104 H -0.41 0.79 0.42 -0.55 8.24 8.49 2k7qA20 VAL 2104 HA -0.23 0.24 0.96 -0.75 4.13 4.35 2k7qA20 VAL 2104 HB -1.62 -0.03 0.01 -0.04 2.12 0.44 2k7qA20 VAL 2104 HG13 -0.18 0.02 -0.11 -0.04 0.97 0.65 2k7qA20 VAL 2104 HG23 -0.20 -0.00 -0.20 -0.04 0.95 0.51 2k7qA20 THR 2105 H -0.11 0.70 0.29 -0.55 8.28 8.61 2k7qA20 THR 2105 HA -0.02 0.32 0.92 -0.75 4.39 4.85 2k7qA20 THR 2105 HB -0.04 0.02 -0.06 -0.04 4.32 4.20 2k7qA20 THR 2105 HG23 -0.07 0.01 -0.22 -0.04 1.22 0.89 2k7qA20 TYR 2106 H -0.06 0.55 0.27 -0.55 8.29 8.50 2k7qA20 TYR 2106 HA -0.02 0.25 0.51 -0.75 4.56 4.55 2k7qA20 TYR 2106 HB2 -0.01 -0.05 -0.16 -0.04 3.06 2.80 2k7qA20 TYR 2106 HB3 0.02 0.06 -0.27 -0.04 2.98 2.75 2k7qA20 TYR 2106 HD2 0.02 -0.03 -0.36 -0.04 7.15 6.73 2k7qA20 TYR 2106 HE2 -0.09 0.03 -0.21 -0.04 6.85 6.53 2k7qA20 CYS 2107 H 0.06 0.17 0.06 -0.55 8.50 8.24 2k7qA20 CYS 2107 HA -0.18 0.24 0.81 -0.75 4.58 4.69 2k7qA20 CYS 2107 HB2 -0.03 -0.05 -0.09 -0.04 2.97 2.76 2k7qA20 CYS 2107 HB3 0.01 -0.06 0.14 -0.04 2.97 3.01 2k7qA20 PRO 2108 HA -0.08 0.02 0.42 -0.51 4.44 4.29 2k7qA20 PRO 2108 HB2 -0.57 0.14 -0.07 -0.04 2.28 1.73 2k7qA20 PRO 2108 HB3 -0.77 -0.03 -0.09 -0.04 2.02 1.09 2k7qA20 PRO 2108 HG2 -0.24 0.14 -0.03 -0.04 2.03 1.86 2k7qA20 PRO 2108 HG3 -0.35 -0.05 -0.05 -0.04 2.03 1.54 2k7qA20 PRO 2108 HD2 -0.27 0.31 0.23 -0.04 3.68 3.90 2k7qA20 PRO 2108 HD3 -0.66 0.07 -0.10 -0.04 3.65 2.93 2k7qA20 THR 2109 H 0.05 0.23 0.17 -0.55 8.28 8.18 2k7qA20 THR 2109 HA 0.02 0.18 0.22 -0.75 4.39 4.05 2k7qA20 THR 2109 HB 0.07 -0.03 0.11 -0.04 4.32 4.43 2k7qA20 THR 2109 HG23 0.08 -0.02 -0.07 -0.04 1.22 1.17 2k7qA20 GLU 2110 H 0.13 0.02 -0.18 -0.55 8.60 8.03 2k7qA20 GLU 2110 HA 0.02 0.10 0.66 -0.75 4.29 4.32 2k7qA20 GLU 2110 HB2 0.12 -0.08 -0.09 -0.04 2.09 2.00 2k7qA20 GLU 2110 HB3 0.04 0.12 -0.05 -0.04 1.99 2.06 2k7qA20 GLU 2110 HG2 0.07 -0.10 -0.08 -0.04 2.34 2.19 2k7qA20 GLU 2110 HG3 0.04 0.06 -0.08 -0.04 2.34 2.32 2k7qA20 PRO 2111 HA 0.01 0.14 0.33 -0.51 4.44 4.42 2k7qA20 PRO 2111 HB2 -0.04 0.02 -0.01 -0.04 2.28 2.22 2k7qA20 PRO 2111 HB3 -0.12 -0.05 -0.13 -0.04 2.02 1.68 2k7qA20 PRO 2111 HG2 -0.02 0.01 -0.06 -0.04 2.03 1.92 2k7qA20 PRO 2111 HG3 -0.06 -0.01 -0.06 -0.04 2.03 1.86 2k7qA20 PRO 2111 HD2 -0.00 0.04 0.17 -0.04 3.68 3.85 2k7qA20 PRO 2111 HD3 -0.07 0.20 0.14 -0.04 3.65 3.88 2k7qA20 GLY 2112 H 0.04 0.54 0.27 -0.55 8.43 8.74 2k7qA20 GLY 2112 HA2 0.01 -0.02 0.31 -0.51 4.01 3.80 2k7qA20 GLY 2112 HA3 -0.01 0.14 0.81 -0.51 4.01 4.43 2k7qA20 ASN 2113 H -0.05 0.17 0.18 -0.55 8.53 8.29 2k7qA20 ASN 2113 HA 0.10 0.26 1.03 -0.75 4.76 5.41 2k7qA20 ASN 2113 HB2 0.01 -0.05 -0.00 -0.04 2.88 2.80 2k7qA20 ASN 2113 HB3 -0.02 -0.03 0.10 -0.04 2.79 2.79 2k7qA20 ASN 2113 HD21 0.05 -0.04 -0.20 -0.04 7.03 6.79 2k7qA20 ASN 2113 HD22 0.04 -0.05 -0.16 -0.04 7.74 7.52 2k7qA20 TYR 2114 H 0.24 0.71 0.35 -0.55 8.29 9.03 2k7qA20 TYR 2114 HA 0.01 0.25 1.00 -0.75 4.56 5.07 2k7qA20 TYR 2114 HB2 0.08 -0.01 -0.00 -0.04 3.06 3.08 2k7qA20 TYR 2114 HB3 0.00 0.01 -0.03 -0.04 2.98 2.93 2k7qA20 TYR 2114 HD2 0.04 -0.01 -0.33 -0.04 7.15 6.80 2k7qA20 TYR 2114 HE2 0.04 0.16 -0.24 -0.04 6.85 6.77 2k7qA20 ILE 2115 H 0.08 0.75 0.39 -0.55 8.25 8.93 2k7qA20 ILE 2115 HA 0.05 0.35 1.01 -0.75 4.18 4.83 2k7qA20 ILE 2115 HB 0.02 -0.07 0.09 -0.04 1.89 1.89 2k7qA20 ILE 2115 HG12 0.00 -0.02 -0.11 -0.04 1.49 1.33 2k7qA20 ILE 2115 HG13 0.02 0.05 -0.18 -0.04 1.21 1.06 2k7qA20 ILE 2115 HG23 0.03 -0.00 -0.19 -0.04 0.93 0.73 2k7qA20 ILE 2115 HD13 -0.02 -0.03 -0.22 -0.04 0.88 0.57 2k7qA20 ILE 2116 H 0.03 0.73 0.33 -0.55 8.25 8.79 2k7qA20 ILE 2116 HA -0.02 0.21 1.03 -0.75 4.18 4.64 2k7qA20 ILE 2116 HB -0.15 0.00 0.08 -0.04 1.89 1.78 2k7qA20 ILE 2116 HG12 -0.24 -0.01 -0.20 -0.04 1.49 1.00 2k7qA20 ILE 2116 HG13 -0.12 0.02 -0.31 -0.04 1.21 0.77 2k7qA20 ILE 2116 HG23 -0.24 -0.02 -0.24 -0.04 0.93 0.39 2k7qA20 ILE 2116 HD13 -0.41 -0.00 -0.19 -0.04 0.88 0.24 2k7qA20 ASN 2117 H 0.05 0.70 0.33 -0.55 8.53 9.07 2k7qA20 ASN 2117 HA 0.11 0.06 0.84 -0.75 4.76 5.01 2k7qA20 ASN 2117 HB2 0.12 -0.06 0.22 -0.04 2.88 3.13 2k7qA20 ASN 2117 HB3 0.30 0.00 -0.04 -0.04 2.79 3.01 2k7qA20 ASN 2117 HD21 0.06 0.33 -0.03 -0.04 7.03 7.36 2k7qA20 ASN 2117 HD22 0.05 -0.02 -0.16 -0.04 7.74 7.57 2k7qA20 ILE 2118 H -0.08 0.21 0.14 -0.55 8.25 7.97 2k7qA20 ILE 2118 HA 0.10 0.19 0.92 -0.75 4.18 4.64 2k7qA20 ILE 2118 HB 0.06 0.03 0.09 -0.04 1.89 2.03 2k7qA20 ILE 2118 HG12 0.11 -0.03 -0.28 -0.04 1.49 1.25 2k7qA20 ILE 2118 HG13 0.06 0.04 -0.15 -0.04 1.21 1.12 2k7qA20 ILE 2118 HG23 0.08 -0.00 -0.16 -0.04 0.93 0.82 2k7qA20 ILE 2118 HD13 0.12 0.03 -0.23 -0.04 0.88 0.75 2k7qA20 LYS 2119 H 0.13 0.66 0.29 -0.55 8.42 8.94 2k7qA20 LYS 2119 HA 0.17 0.19 0.91 -0.75 4.32 4.83 2k7qA20 LYS 2119 HB2 0.24 -0.01 -0.24 -0.04 1.87 1.82 2k7qA20 LYS 2119 HB3 0.13 0.07 -0.00 -0.04 1.79 1.95 2k7qA20 LYS 2119 HG2 0.11 0.05 -0.41 -0.04 1.46 1.17 2k7qA20 LYS 2119 HG3 0.09 0.04 -0.36 -0.04 1.46 1.18 2k7qA20 LYS 2119 HD2 0.07 -0.04 -0.19 -0.04 1.69 1.49 2k7qA20 LYS 2119 HD3 0.03 -0.18 -0.19 -0.04 1.68 1.29 2k7qA20 LYS 2119 HE2 0.05 0.03 -0.15 -0.04 2.99 2.88 2k7qA20 LYS 2119 HE3 0.03 -0.01 -0.11 -0.04 2.99 2.86 2k7qA20 PHE 2120 H 0.22 0.79 0.28 -0.55 8.34 9.08 2k7qA20 PHE 2120 HA 0.03 0.26 1.00 -0.75 4.62 5.16 2k7qA20 PHE 2120 HB2 0.03 -0.02 -0.13 -0.04 3.15 2.99 2k7qA20 PHE 2120 HB3 0.03 0.03 0.09 -0.04 3.06 3.17 2k7qA20 PHE 2120 HD2 0.02 0.00 -0.47 -0.04 7.28 6.79 2k7qA20 PHE 2120 HE2 0.00 -0.01 -0.38 -0.04 7.38 6.95 2k7qA20 PHE 2120 HZ -0.02 0.07 -0.68 -0.04 7.32 6.64 2k7qA20 ALA 2121 H -0.33 0.62 0.33 -0.55 8.40 8.46 2k7qA20 ALA 2121 HA -0.21 0.02 0.40 -0.75 4.34 3.79 2k7qA20 ALA 2121 HB3 -0.35 0.07 0.14 -0.04 1.41 1.23 2k7qA20 ASP 2122 H -0.02 0.05 -0.39 -0.55 8.40 7.48 2k7qA20 ASP 2122 HA 0.01 -0.03 0.15 -0.75 4.63 4.00 2k7qA20 ASP 2122 HB2 -0.02 -0.06 -0.24 -0.04 2.71 2.35 2k7qA20 ASP 2122 HB3 -0.01 0.14 0.22 -0.04 2.70 3.01 2k7qA20 GLN 2123 H 0.06 0.47 -0.22 -0.55 8.47 8.23 2k7qA20 GLN 2123 HA 0.06 0.10 0.84 -0.75 4.36 4.62 2k7qA20 GLN 2123 HB2 0.10 0.09 0.14 -0.04 2.15 2.44 2k7qA20 GLN 2123 HB3 0.08 0.02 0.02 -0.04 2.02 2.10 2k7qA20 GLN 2123 HG2 0.04 0.01 0.00 -0.04 2.40 2.41 2k7qA20 GLN 2123 HG3 0.03 0.05 -0.27 -0.04 2.39 2.16 2k7qA20 GLN 2123 HE21 0.04 0.02 0.03 -0.04 6.97 7.01 2k7qA20 GLN 2123 HE22 0.04 -0.04 0.03 -0.04 7.69 7.67 2k7qA20 HIS 2124 H 0.14 0.14 0.11 -0.55 8.41 8.26 2k7qA20 HIS 2124 HA 0.05 0.05 0.59 -0.75 4.63 4.56 2k7qA20 HIS 2124 HB2 0.01 -0.05 0.09 -0.04 3.26 3.28 2k7qA20 HIS 2124 HB3 0.00 0.02 0.10 -0.04 3.20 3.28 2k7qA20 HIS 2124 HD2 0.03 -0.05 -0.21 -0.04 6.97 6.69 2k7qA20 HIS 2124 HE1 -0.04 0.02 -0.16 -0.04 7.75 7.52 2k7qA20 VAL 2125 H -0.03 0.61 0.42 -0.55 8.24 8.69 2k7qA20 VAL 2125 HA 0.03 0.05 0.26 -0.75 4.13 3.72 2k7qA20 VAL 2125 HB -0.00 0.22 0.11 -0.04 2.12 2.41 2k7qA20 VAL 2125 HG13 0.08 -0.04 -0.06 -0.04 0.97 0.91 2k7qA20 VAL 2125 HG23 0.02 0.02 -0.14 -0.04 0.95 0.81 2k7qA20 PRO 2126 HA -0.05 0.01 0.40 -0.51 4.44 4.30 2k7qA20 PRO 2126 HB2 0.00 0.06 0.10 -0.04 2.28 2.40 2k7qA20 PRO 2126 HB3 -0.01 -0.03 0.11 -0.04 2.02 2.05 2k7qA20 PRO 2126 HG2 -0.00 0.20 0.16 -0.04 2.03 2.34 2k7qA20 PRO 2126 HG3 -0.00 -0.04 0.10 -0.04 2.03 2.05 2k7qA20 PRO 2126 HD2 -0.01 0.31 0.22 -0.04 3.68 4.16 2k7qA20 PRO 2126 HD3 0.01 0.02 -0.01 -0.04 3.65 3.62 2k7qA20 GLY 2127 H -0.13 0.14 0.16 -0.55 8.43 8.06 2k7qA20 GLY 2127 HA2 -0.27 -0.02 0.34 -0.51 4.01 3.55 2k7qA20 GLY 2127 HA3 -0.19 0.10 0.63 -0.51 4.01 4.04 2k7qA20 SER 2128 H -0.35 0.39 -0.31 -0.55 8.46 7.65 2k7qA20 SER 2128 HA -0.75 -0.00 0.50 -0.75 4.49 3.49 2k7qA20 SER 2128 HB2 -0.79 0.20 0.09 -0.04 3.95 3.41 2k7qA20 SER 2128 HB3 -0.78 -0.09 0.15 -0.04 3.93 3.16 2k7qA20 PRO 2129 HA -0.10 0.05 0.50 -0.51 4.44 4.38 2k7qA20 PRO 2129 HB2 0.02 0.04 -0.09 -0.04 2.28 2.20 2k7qA20 PRO 2129 HB3 0.14 -0.04 0.04 -0.04 2.02 2.12 2k7qA20 PRO 2129 HG2 -0.03 0.02 0.06 -0.04 2.03 2.05 2k7qA20 PRO 2129 HG3 0.04 -0.01 0.04 -0.04 2.03 2.06 2k7qA20 PRO 2129 HD2 -0.04 0.10 0.31 -0.04 3.68 4.01 2k7qA20 PRO 2129 HD3 0.15 0.05 0.16 -0.04 3.65 3.97 2k7qA20 PHE 2130 H 0.07 0.58 0.36 -0.55 8.34 8.80 2k7qA20 PHE 2130 HA -0.10 0.16 0.82 -0.75 4.62 4.75 2k7qA20 PHE 2130 HB2 -0.21 -0.10 0.20 -0.04 3.15 3.00 2k7qA20 PHE 2130 HB3 -0.24 0.25 0.06 -0.04 3.06 3.10 2k7qA20 PHE 2130 HD2 -0.22 0.03 -0.00 -0.04 7.28 7.05 2k7qA20 PHE 2130 HE2 -0.11 -0.04 -0.11 -0.04 7.38 7.07 2k7qA20 PHE 2130 HZ -0.08 0.05 -0.05 -0.04 7.32 7.20 2k7qA20 SER 2131 H 0.05 0.20 0.24 -0.55 8.46 8.40 2k7qA20 SER 2131 HA 0.04 0.15 0.84 -0.75 4.49 4.77 2k7qA20 SER 2131 HB2 0.01 -0.01 0.04 -0.04 3.95 3.96 2k7qA20 SER 2131 HB3 0.03 -0.01 0.16 -0.04 3.93 4.08 2k7qA20 VAL 2132 H 0.08 0.73 0.29 -0.55 8.24 8.79 2k7qA20 VAL 2132 HA 0.06 0.22 0.50 -0.75 4.13 4.16 2k7qA20 VAL 2132 HB 0.14 -0.08 -0.06 -0.04 2.12 2.08 2k7qA20 VAL 2132 HG13 0.09 -0.03 -0.51 -0.04 0.97 0.48 2k7qA20 VAL 2132 HG23 -0.01 0.05 -0.46 -0.04 0.95 0.49 2k7qA20 LYS 2133 H 0.07 0.40 0.15 -0.55 8.42 8.48 2k7qA20 LYS 2133 HA 0.08 0.16 0.87 -0.75 4.32 4.68 2k7qA20 LYS 2133 HB2 0.05 0.00 0.10 -0.04 1.87 1.98 2k7qA20 LYS 2133 HB3 0.05 -0.01 0.21 -0.04 1.79 1.99 2k7qA20 LYS 2133 HG2 0.04 0.06 -0.01 -0.04 1.46 1.50 2k7qA20 LYS 2133 HG3 0.03 -0.04 -0.01 -0.04 1.46 1.40 2k7qA20 LYS 2133 HD2 0.02 -0.04 -0.09 -0.04 1.69 1.54 2k7qA20 LYS 2133 HD3 0.02 0.02 -0.55 -0.04 1.68 1.14 2k7qA20 LYS 2133 HE2 0.01 0.05 -0.07 -0.04 2.99 2.94 2k7qA20 LYS 2133 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 2k7qA20 VAL 2134 H 0.10 0.84 0.38 -0.55 8.24 9.01 2k7qA20 VAL 2134 HA -0.00 0.06 0.63 -0.75 4.13 4.06 2k7qA20 VAL 2134 HB 0.17 0.01 0.04 -0.04 2.12 2.30 2k7qA20 VAL 2134 HG13 -0.10 0.01 -0.40 -0.04 0.97 0.44 2k7qA20 VAL 2134 HG23 -0.05 -0.01 -0.23 -0.04 0.95 0.61 2k7qA20 THR 2135 H -0.06 0.56 0.26 -0.55 8.28 8.50 2k7qA20 THR 2135 HA -0.08 0.13 0.82 -0.75 4.39 4.51 2k7qA20 THR 2135 HB -0.01 0.04 0.08 -0.04 4.32 4.39 2k7qA20 THR 2135 HG23 0.05 0.02 0.02 -0.04 1.22 1.28 2k7qA20 GLY 2136 H -0.14 0.26 0.24 -0.55 8.43 8.24 2k7qA20 GLY 2136 HA2 -0.50 -0.01 0.43 -0.51 4.01 3.42 2k7qA20 GLY 2136 HA3 -0.49 0.12 0.45 -0.51 4.01 3.58 2k7qA20 GLU 2137 H -0.31 0.23 0.19 -0.55 8.60 8.17 2k7qA20 GLU 2137 HA 0.01 0.14 0.68 -0.75 4.29 4.36 2k7qA20 GLU 2137 HB2 0.27 0.01 -0.02 -0.04 2.09 2.31 2k7qA20 GLU 2137 HB3 0.12 -0.01 0.14 -0.04 1.99 2.19 2k7qA20 GLU 2137 HG2 0.05 0.08 0.00 -0.04 2.34 2.44 2k7qA20 GLU 2137 HG3 0.08 -0.09 -0.36 -0.04 2.34 1.93 2k7qA20 GLY 2138 H 0.08 0.10 0.13 -0.55 8.43 8.20 2k7qA20 GLY 2138 HA2 0.10 0.09 0.62 -0.51 4.01 4.31 2k7qA20 GLY 2138 HA3 0.07 0.03 0.31 -0.51 4.01 3.91 2k7qA20 ARG 2139 H 0.15 0.13 0.16 -0.55 8.46 8.34 2k7qA20 ARG 2139 HA 0.05 0.03 0.46 -0.75 4.34 4.13 2k7qA20 ARG 2139 HB2 0.21 0.05 0.11 -0.04 1.90 2.23 2k7qA20 ARG 2139 HB3 0.08 -0.00 0.07 -0.04 1.80 1.91 2k7qA20 ARG 2139 HG2 -0.01 0.20 -0.07 -0.04 1.67 1.75 2k7qA20 ARG 2139 HG3 -0.09 -0.07 0.08 -0.04 1.67 1.56 2k7qA20 ARG 2139 HD2 0.05 -0.01 -0.00 -0.04 3.22 3.22 2k7qA20 ARG 2139 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19 2k7qA20 VAL 2140 H -0.05 0.09 0.15 -0.55 8.24 7.87 2k7qA20 VAL 2140 HA 0.00 0.00 0.39 -0.75 4.13 3.77 2k7qA20 VAL 2140 HB -0.04 0.01 0.10 -0.04 2.12 2.15 2k7qA20 VAL 2140 HG13 -0.02 0.00 -0.06 -0.04 0.97 0.85 2k7qA20 VAL 2140 HG23 -0.04 0.01 0.06 -0.04 0.95 0.94 2k7qA20 LYS 2141 H 0.00 0.06 0.09 -0.55 8.42 8.01 2k7qA20 LYS 2141 HA 0.00 0.15 0.43 -0.75 4.32 4.15 2k7qA20 LYS 2141 HB2 0.01 0.14 -0.29 -0.04 1.87 1.70 2k7qA20 LYS 2141 HB3 0.01 0.00 -0.01 -0.04 1.79 1.75 2k7qA20 LYS 2141 HG2 0.01 -0.03 0.03 -0.04 1.46 1.43 2k7qA20 LYS 2141 HG3 0.01 0.01 0.04 -0.04 1.46 1.48 2k7qA20 LYS 2141 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 2k7qA20 LYS 2141 HD3 0.02 0.03 -0.03 -0.04 1.68 1.66 2k7qA20 LYS 2141 HE2 0.02 0.03 -0.02 -0.04 2.99 2.97 2k7qA20 LYS 2141 HE3 0.01 -0.03 0.00 -0.04 2.99 2.94