============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 7 0.900 -10.110 -15.499 -4.124 -99.200 -91.000 TYR 12 0.840 -2.970 -11.564 -10.220 -99.200 -91.000 PHE 14 1.000 1.906 -7.563 -8.326 -99.200 -91.000 TYR 22 0.840 23.389 -2.440 -16.597 -99.200 -91.000 TYR 29 0.840 20.562 -6.195 -19.238 -99.200 -91.000 HIS 32 0.900 18.220 -8.951 -9.923 -99.200 -91.000 HIS 33 0.900 11.405 -9.822 -13.496 -99.200 -91.000 TRP 36 1.040 9.159 1.497 -7.786 -99.200 -91.000 TRP6 36 1.020 11.159 0.311 -8.071 -99.200 -91.000 HIS 57 0.900 11.546 -19.102 -6.787 -99.200 -91.000 HIS 68 0.900 8.115 -5.125 -17.047 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3khfA1 ARG 948 HA -0.02 -0.03 0.23 -0.75 4.34 3.76 3khfA1 PRO 949 HA -0.03 0.08 0.56 -0.51 4.44 4.54 3khfA1 PRO 949 HB2 -0.02 0.11 0.01 -0.04 2.28 2.34 3khfA1 PRO 949 HB3 -0.02 -0.03 0.10 -0.04 2.02 2.03 3khfA1 PRO 949 HG2 -0.02 0.04 0.00 -0.04 2.03 2.01 3khfA1 PRO 949 HG3 -0.02 -0.00 0.05 -0.04 2.03 2.03 3khfA1 PRO 949 HD2 -0.02 0.06 0.18 -0.04 3.68 3.86 3khfA1 PRO 949 HD3 -0.02 0.09 0.13 -0.04 3.65 3.81 3khfA1 PRO 950 HA -0.03 0.13 0.57 -0.51 4.44 4.59 3khfA1 PRO 950 HB2 -0.03 -0.07 -0.23 -0.04 2.28 1.91 3khfA1 PRO 950 HB3 -0.04 -0.05 -0.14 -0.04 2.02 1.75 3khfA1 PRO 950 HG2 -0.03 0.02 -0.02 -0.04 2.03 1.96 3khfA1 PRO 950 HG3 -0.03 -0.00 -0.02 -0.04 2.03 1.93 3khfA1 PRO 950 HD2 -0.03 0.08 0.19 -0.04 3.68 3.88 3khfA1 PRO 950 HD3 -0.04 0.16 0.17 -0.04 3.65 3.89 3khfA1 ILE 951 H -0.04 0.52 0.32 -0.55 8.25 8.51 3khfA1 ILE 951 HA -0.03 0.17 0.71 -0.75 4.18 4.29 3khfA1 ILE 951 HB -0.07 -0.11 0.16 -0.04 1.89 1.83 3khfA1 ILE 951 HG12 -0.04 0.13 -0.04 -0.04 1.49 1.50 3khfA1 ILE 951 HG13 -0.04 0.03 0.07 -0.04 1.21 1.23 3khfA1 ILE 951 HG23 -0.05 0.02 -0.24 -0.04 0.93 0.62 3khfA1 ILE 951 HD13 -0.07 -0.03 -0.18 -0.04 0.88 0.56 3khfA1 VAL 952 H -0.01 0.29 0.16 -0.55 8.24 8.12 3khfA1 VAL 952 HA -0.02 0.22 1.08 -0.75 4.13 4.66 3khfA1 VAL 952 HB -0.00 0.02 0.14 -0.04 2.12 2.23 3khfA1 VAL 952 HG13 -0.00 -0.01 -0.15 -0.04 0.97 0.76 3khfA1 VAL 952 HG23 -0.02 0.02 -0.17 -0.04 0.95 0.74 3khfA1 ILE 953 H -0.02 0.56 0.28 -0.55 8.25 8.52 3khfA1 ILE 953 HA 0.06 0.16 0.72 -0.75 4.18 4.37 3khfA1 ILE 953 HB -0.05 -0.03 0.06 -0.04 1.89 1.84 3khfA1 ILE 953 HG12 0.00 0.08 -0.15 -0.04 1.49 1.38 3khfA1 ILE 953 HG13 -0.05 -0.01 -0.27 -0.04 1.21 0.84 3khfA1 ILE 953 HG23 0.19 0.01 -0.32 -0.04 0.93 0.76 3khfA1 ILE 953 HD13 -0.09 -0.02 -0.14 -0.04 0.88 0.59 3khfA1 HIS 954 H 0.16 0.21 0.13 -0.55 8.41 8.37 3khfA1 HIS 954 HA 0.08 0.00 0.75 -0.75 4.63 4.70 3khfA1 HIS 954 HB2 0.03 0.00 -0.03 -0.04 3.26 3.22 3khfA1 HIS 954 HB3 0.04 -0.02 0.19 -0.04 3.20 3.36 3khfA1 HIS 954 HD2 0.02 -0.02 -0.00 -0.04 6.97 6.93 3khfA1 HIS 954 HE1 0.02 0.01 -0.05 -0.04 7.75 7.69 3khfA1 SER 955 H 0.25 1.01 0.21 -0.55 8.46 9.39 3khfA1 SER 955 HA 0.01 0.13 0.66 -0.75 4.49 4.53 3khfA1 SER 955 HB2 -0.04 0.05 -0.06 -0.04 3.95 3.85 3khfA1 SER 955 HB3 0.22 -0.08 -0.08 -0.04 3.93 3.95 3khfA1 GLY 957 HA2 -0.01 -0.01 0.06 -0.51 4.01 3.53 3khfA1 GLY 957 HA3 -0.02 -0.05 0.33 -0.51 4.01 3.76 3khfA1 LYS 958 H -0.08 0.10 0.10 -0.55 8.42 7.98 3khfA1 LYS 958 HA -0.09 0.18 0.75 -0.75 4.32 4.40 3khfA1 LYS 959 H -0.10 0.08 0.13 -0.55 8.42 7.98 3khfA1 LYS 959 HA -0.27 0.12 0.55 -0.75 4.32 3.96 3khfA1 LYS 959 HB2 -0.06 0.01 0.07 -0.04 1.87 1.85 3khfA1 LYS 959 HB3 -0.08 -0.17 0.07 -0.04 1.79 1.56 3khfA1 LYS 959 HG2 -0.08 0.03 0.10 -0.04 1.46 1.48 3khfA1 LYS 959 HG3 -0.06 -0.00 0.05 -0.04 1.46 1.41 3khfA1 TYR 960 H -0.26 0.15 0.15 -0.55 8.29 7.78 3khfA1 TYR 960 HA 0.07 0.17 0.47 -0.75 4.56 4.52 3khfA1 TYR 960 HB2 0.11 -0.08 0.02 -0.04 3.06 3.06 3khfA1 TYR 960 HB3 0.30 -0.05 -0.06 -0.04 2.98 3.13 3khfA1 TYR 960 HD2 0.03 -0.09 -0.08 -0.04 7.15 6.98 3khfA1 TYR 960 HE2 0.04 0.16 -0.14 -0.04 6.85 6.88 3khfA1 GLY 961 H 0.06 0.06 -0.09 -0.55 8.43 7.91 3khfA1 GLY 961 HA2 0.07 0.07 0.22 -0.51 4.01 3.85 3khfA1 GLY 961 HA3 0.12 0.11 0.61 -0.51 4.01 4.35 3khfA1 PHE 962 H -0.03 0.17 0.11 -0.55 8.34 8.04 3khfA1 PHE 962 HA 0.08 0.09 0.54 -0.75 4.62 4.58 3khfA1 PHE 962 HB2 0.08 0.20 0.19 -0.04 3.15 3.58 3khfA1 PHE 962 HB3 0.07 -0.02 -0.11 -0.04 3.06 2.95 3khfA1 PHE 962 HD2 0.11 0.03 -0.34 -0.04 7.28 7.04 3khfA1 PHE 962 HE2 0.02 0.02 -0.19 -0.04 7.38 7.19 3khfA1 PHE 962 HZ -0.01 0.04 -0.14 -0.04 7.32 7.16 3khfA1 SER 963 H 0.28 0.53 0.28 -0.55 8.46 9.00 3khfA1 SER 963 HA 0.02 0.24 0.94 -0.75 4.49 4.94 3khfA1 SER 963 HB2 0.10 0.07 0.09 -0.04 3.95 4.17 3khfA1 SER 963 HB3 0.10 0.02 -0.05 -0.04 3.93 3.95 3khfA1 LEU 964 H 0.15 0.30 0.19 -0.55 8.37 8.46 3khfA1 LEU 964 HA 0.37 0.14 0.90 -0.75 4.35 5.00 3khfA1 LEU 964 HB2 0.34 0.09 -0.17 -0.04 1.64 1.86 3khfA1 LEU 964 HB3 0.44 -0.01 -0.33 -0.04 1.64 1.69 3khfA1 LEU 964 HG 0.34 -0.02 -0.37 -0.04 1.64 1.56 3khfA1 LEU 964 HD13 0.28 -0.00 -0.22 -0.04 0.93 0.95 3khfA1 LEU 964 HD23 0.09 -0.01 -0.09 -0.04 0.89 0.84 3khfA1 ARG 965 H 0.32 0.67 0.33 -0.55 8.46 9.22 3khfA1 ARG 965 HA -0.14 0.17 0.94 -0.75 4.34 4.55 3khfA1 ARG 965 HB2 -0.28 0.02 0.01 -0.04 1.90 1.60 3khfA1 ARG 965 HB3 -0.36 0.05 -0.03 -0.04 1.80 1.42 3khfA1 ARG 965 HG2 -0.45 0.04 -0.03 -0.04 1.67 1.20 3khfA1 ARG 965 HG3 -0.51 -0.07 -0.18 -0.04 1.67 0.87 3khfA1 ARG 965 HD2 -2.85 0.01 -0.05 -0.04 3.22 0.29 3khfA1 ARG 965 HD3 -0.89 0.02 -0.03 -0.04 3.22 2.28 3khfA1 ALA 966 H -0.27 0.17 0.13 -0.55 8.40 7.89 3khfA1 ALA 966 HA -0.03 0.28 0.85 -0.75 4.34 4.68 3khfA1 ALA 966 HB3 0.06 -0.01 0.07 -0.04 1.41 1.49 3khfA1 ILE 967 H -0.03 0.88 0.31 -0.55 8.25 8.86 3khfA1 ILE 967 HA -0.07 0.13 0.81 -0.75 4.18 4.29 3khfA1 ILE 967 HB 0.04 -0.01 0.13 -0.04 1.89 2.01 3khfA1 ILE 967 HG12 0.15 0.06 -0.09 -0.04 1.49 1.57 3khfA1 ILE 967 HG13 0.24 0.03 -0.05 -0.04 1.21 1.38 3khfA1 ILE 967 HG23 0.01 0.01 -0.19 -0.04 0.93 0.72 3khfA1 ILE 967 HD13 -0.06 0.01 -0.16 -0.04 0.88 0.63 3khfA1 ARG 968 H -0.12 0.19 0.11 -0.55 8.46 8.08 3khfA1 ARG 968 HA -0.18 0.00 0.53 -0.75 4.34 3.94 3khfA1 ARG 968 HB2 -0.24 0.00 0.15 -0.04 1.90 1.77 3khfA1 ARG 968 HB3 -1.03 0.00 -0.10 -0.04 1.80 0.63 3khfA1 ARG 968 HG2 -0.64 0.00 -0.09 -0.04 1.67 0.89 3khfA1 ARG 968 HG3 -0.28 0.01 -0.00 -0.04 1.67 1.36 3khfA1 ARG 968 HD2 -0.26 0.00 -0.00 -0.04 3.22 2.92 3khfA1 ARG 968 HD3 -1.08 0.00 -0.07 -0.04 3.22 2.03 3khfA1 VAL 969 H -0.02 0.58 0.18 -0.55 8.24 8.43 3khfA1 VAL 969 HA -0.02 0.12 0.81 -0.75 4.13 4.28 3khfA1 VAL 969 HB -0.08 0.06 0.26 -0.04 2.12 2.31 3khfA1 VAL 969 HG13 -0.10 0.01 -0.07 -0.04 0.97 0.77 3khfA1 VAL 969 HG23 -0.44 0.01 -0.05 -0.04 0.95 0.44 3khfA1 TYR 970 H 0.24 0.20 0.16 -0.55 8.29 8.33 3khfA1 TYR 970 HA 0.10 0.24 0.88 -0.75 4.56 5.01 3khfA1 TYR 970 HB2 0.02 -0.00 0.13 -0.04 3.06 3.17 3khfA1 TYR 970 HB3 0.04 0.07 0.21 -0.04 2.98 3.26 3khfA1 TYR 970 HD2 0.05 0.12 0.11 -0.04 7.15 7.38 3khfA1 TYR 970 HE2 0.03 -0.07 -0.04 -0.04 6.85 6.73 3khfA1 MET 971 H 0.14 0.13 0.21 -0.55 8.47 8.41 3khfA1 MET 971 HA 0.07 0.23 0.88 -0.75 4.52 4.94 3khfA1 GLY 972 H 0.13 0.13 0.14 -0.55 8.43 8.29 3khfA1 GLY 972 HA2 0.04 0.18 0.42 -0.51 4.01 4.14 3khfA1 GLY 972 HA3 0.05 -0.02 0.43 -0.51 4.01 3.95 3khfA1 ASP 973 H 0.02 0.16 0.15 -0.55 8.40 8.18 3khfA1 ASP 973 HA -0.03 0.21 0.62 -0.75 4.63 4.68 3khfA1 ASP 973 HB2 0.00 -0.01 0.09 -0.04 2.71 2.76 3khfA1 ASP 973 HB3 -0.01 0.03 0.16 -0.04 2.70 2.83 3khfA1 SER 974 H 0.06 -0.02 -0.19 -0.55 8.46 7.77 3khfA1 SER 974 HA 0.04 0.21 0.75 -0.75 4.49 4.74 3khfA1 SER 974 HB2 0.07 -0.02 -0.05 -0.04 3.95 3.91 3khfA1 SER 974 HB3 0.05 0.01 0.01 -0.04 3.93 3.96 3khfA1 ASP 975 H 0.09 0.16 0.06 -0.55 8.40 8.16 3khfA1 ASP 975 HA 0.38 0.00 0.50 -0.75 4.63 4.75 3khfA1 ASP 975 HB2 0.10 0.00 0.20 -0.04 2.71 2.97 3khfA1 ASP 975 HB3 0.20 0.00 0.13 -0.04 2.70 2.99 3khfA1 VAL 976 H 0.34 0.63 0.01 -0.55 8.24 8.67 3khfA1 VAL 976 HA -0.13 0.15 0.73 -0.75 4.13 4.13 3khfA1 VAL 976 HB 0.07 -0.06 -0.06 -0.04 2.12 2.03 3khfA1 VAL 976 HG13 -0.03 0.02 -0.14 -0.04 0.97 0.78 3khfA1 VAL 976 HG23 0.02 -0.02 -0.30 -0.04 0.95 0.60 3khfA1 TYR 977 H -0.50 0.31 0.15 -0.55 8.29 7.70 3khfA1 TYR 977 HA -0.17 0.27 0.79 -0.75 4.56 4.70 3khfA1 TYR 977 HB2 -0.38 -0.08 -0.28 -0.04 3.06 2.28 3khfA1 TYR 977 HB3 -1.04 0.08 -0.45 -0.04 2.98 1.53 3khfA1 TYR 977 HD2 -0.20 -0.03 -0.45 -0.04 7.15 6.44 3khfA1 TYR 977 HE2 -0.01 0.01 -0.13 -0.04 6.85 6.68 3khfA1 THR 978 H 0.08 0.58 0.27 -0.55 8.28 8.66 3khfA1 THR 978 HA 0.03 0.16 0.91 -0.75 4.39 4.73 3khfA1 THR 978 HB 0.22 0.02 0.14 -0.04 4.32 4.66 3khfA1 THR 978 HG23 -0.07 0.02 -0.09 -0.04 1.22 1.03 3khfA1 VAL 979 H 0.07 0.22 0.11 -0.55 8.24 8.09 3khfA1 VAL 979 HA 0.06 0.15 0.59 -0.75 4.13 4.17 3khfA1 VAL 979 HB 0.05 0.12 -0.16 -0.04 2.12 2.09 3khfA1 VAL 979 HG13 -0.13 -0.05 -0.21 -0.04 0.97 0.53 3khfA1 VAL 979 HG23 0.18 -0.02 -0.13 -0.04 0.95 0.94 3khfA1 HIS 980 H 0.04 0.59 0.38 -0.55 8.41 8.88 3khfA1 HIS 980 HA -0.14 0.10 0.94 -0.75 4.63 4.78 3khfA1 HIS 980 HB2 -0.03 0.01 0.18 -0.04 3.26 3.38 3khfA1 HIS 980 HB3 -0.01 0.03 -0.06 -0.04 3.20 3.12 3khfA1 HIS 980 HD2 0.01 0.01 -0.03 -0.04 6.97 6.92 3khfA1 HIS 980 HE1 -0.00 -0.02 -0.04 -0.04 7.75 7.65 3khfA1 HIS 981 H 0.02 0.25 0.17 -0.55 8.41 8.31 3khfA1 HIS 981 HA 0.16 0.23 0.81 -0.75 4.63 5.08 3khfA1 HIS 981 HB2 0.08 0.09 0.19 -0.04 3.26 3.58 3khfA1 HIS 981 HB3 0.14 -0.01 -0.04 -0.04 3.20 3.25 3khfA1 HIS 981 HD2 -0.01 -0.00 -0.10 -0.04 6.97 6.82 3khfA1 HIS 981 HE1 0.09 -0.11 -0.44 -0.04 7.75 7.25 3khfA1 VAL 982 H 0.26 0.66 0.39 -0.55 8.24 9.00 3khfA1 VAL 982 HA 0.16 0.30 1.02 -0.75 4.13 4.86 3khfA1 VAL 982 HB 0.53 -0.07 0.04 -0.04 2.12 2.58 3khfA1 VAL 982 HG13 -0.03 0.05 -0.30 -0.04 0.97 0.65 3khfA1 VAL 982 HG23 0.17 0.00 -0.26 -0.04 0.95 0.82 3khfA1 VAL 983 H 0.11 0.77 0.26 -0.55 8.24 8.82 3khfA1 VAL 983 HA 0.31 0.11 0.67 -0.75 4.13 4.46 3khfA1 VAL 983 HB -0.00 -0.01 0.20 -0.04 2.12 2.26 3khfA1 VAL 983 HG13 0.08 -0.03 -0.30 -0.04 0.97 0.68 3khfA1 VAL 983 HG23 -0.07 0.02 -0.05 -0.04 0.95 0.81 3khfA1 TRP 984 H 0.41 0.57 0.32 -0.55 7.97 8.72 3khfA1 TRP 984 HA 0.05 0.17 0.86 -0.75 4.62 4.94 3khfA1 TRP 984 HB2 0.06 -0.04 -0.08 -0.04 3.23 3.14 3khfA1 TRP 984 HB3 0.05 -0.01 -0.13 -0.04 3.23 3.10 3khfA1 TRP 984 HD1 0.02 -0.01 -0.03 -0.04 7.22 7.17 3khfA1 TRP 984 HE1 0.01 0.00 -0.02 -0.04 10.20 10.15 3khfA1 TRP 984 HE3 0.05 0.09 -0.22 -0.04 7.59 7.47 3khfA1 TRP 984 HZ2 0.00 0.00 -0.03 -0.04 7.44 7.38 3khfA1 TRP 984 HZ3 0.01 -0.01 -0.08 -0.04 7.13 7.01 3khfA1 TRP 984 HH2 -0.00 0.00 -0.05 -0.04 7.19 7.10 3khfA1 SER 985 H 0.25 0.33 0.23 -0.55 8.46 8.72 3khfA1 SER 985 HA 0.08 0.16 0.64 -0.75 4.49 4.62 3khfA1 SER 985 HB2 0.11 0.06 0.01 -0.04 3.95 4.09 3khfA1 SER 985 HB3 0.19 0.11 -0.27 -0.04 3.93 3.92 3khfA1 VAL 986 H 0.07 0.32 0.14 -0.55 8.24 8.22 3khfA1 VAL 986 HA 0.17 0.18 0.88 -0.75 4.13 4.61 3khfA1 VAL 986 HB 0.04 0.00 0.03 -0.04 2.12 2.15 3khfA1 VAL 986 HG13 0.07 0.07 -0.17 -0.04 0.97 0.90 3khfA1 VAL 986 HG23 0.03 0.04 -0.49 -0.04 0.95 0.49 3khfA1 GLU 987 H 0.12 0.75 0.25 -0.55 8.60 9.17 3khfA1 GLU 987 HA 0.06 0.00 0.54 -0.75 4.29 4.13 3khfA1 GLU 987 HB2 0.07 0.00 0.14 -0.04 2.09 2.25 3khfA1 GLU 987 HB3 0.04 0.00 -0.01 -0.04 1.99 1.99 3khfA1 GLU 987 HG2 0.08 -0.06 -0.21 -0.04 2.34 2.11 3khfA1 GLU 987 HG3 0.04 0.00 -0.07 -0.04 2.34 2.27 3khfA1 ASP 988 H 0.03 0.15 0.19 -0.55 8.40 8.23 3khfA1 ASP 988 HA 0.03 0.04 0.46 -0.75 4.63 4.41 3khfA1 ASP 988 HB2 0.02 0.00 0.15 -0.04 2.71 2.84 3khfA1 ASP 988 HB3 0.02 0.06 0.05 -0.04 2.70 2.79 3khfA1 GLY 989 H 0.02 0.13 0.21 -0.55 8.43 8.24 3khfA1 GLY 989 HA2 0.01 0.04 0.33 -0.51 4.01 3.88 3khfA1 GLY 989 HA3 0.01 0.09 0.35 -0.51 4.01 3.95 3khfA1 SER 990 H 0.04 0.20 -0.20 -0.55 8.46 7.95 3khfA1 SER 990 HA 0.03 0.23 0.50 -0.75 4.49 4.51 3khfA1 SER 990 HB2 0.09 0.16 0.15 -0.04 3.95 4.31 3khfA1 SER 990 HB3 0.06 -0.02 -0.00 -0.04 3.93 3.92 3khfA1 PRO 991 HA 0.04 0.10 0.54 -0.51 4.44 4.61 3khfA1 PRO 991 HB2 0.18 0.02 0.07 -0.04 2.28 2.50 3khfA1 PRO 991 HB3 0.09 0.17 -0.07 -0.04 2.02 2.17 3khfA1 PRO 991 HG2 0.04 0.09 0.14 -0.04 2.03 2.25 3khfA1 PRO 991 HG3 -0.01 0.07 0.19 -0.04 2.03 2.24 3khfA1 PRO 991 HD2 0.07 0.18 0.16 -0.04 3.68 4.04 3khfA1 PRO 991 HD3 0.02 0.15 0.23 -0.04 3.65 4.01 3khfA1 ALA 992 H 0.15 0.52 -0.06 -0.55 8.40 8.47 3khfA1 ALA 992 HA 0.05 0.06 0.29 -0.75 4.34 3.99 3khfA1 ALA 992 HB3 0.19 0.00 -0.17 -0.04 1.41 1.39 3khfA1 GLN 993 H 0.07 0.10 -0.17 -0.55 8.47 7.91 3khfA1 GLN 993 HA 0.02 0.00 0.41 -0.75 4.36 4.04 3khfA1 GLN 993 HB2 0.04 0.00 0.04 -0.04 2.15 2.19 3khfA1 GLN 993 HB3 0.03 -0.01 0.14 -0.04 2.02 2.15 3khfA1 GLN 993 HG2 0.01 0.00 -0.10 -0.04 2.40 2.27 3khfA1 GLN 993 HG3 0.02 0.00 -0.04 -0.04 2.39 2.32 3khfA1 GLN 993 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 3khfA1 GLN 993 HE22 0.02 0.17 -0.46 -0.04 7.69 7.38 3khfA1 GLU 994 H 0.03 0.60 -0.15 -0.55 8.60 8.53 3khfA1 GLU 994 HA 0.01 0.02 0.35 -0.75 4.29 3.92 3khfA1 GLU 994 HB2 0.03 0.09 0.12 -0.04 2.09 2.30 3khfA1 GLU 994 HB3 0.02 -0.01 0.03 -0.04 1.99 1.99 3khfA1 GLU 994 HG2 0.01 -0.07 -0.00 -0.04 2.34 2.24 3khfA1 GLU 994 HG3 0.02 0.11 -0.10 -0.04 2.34 2.33 3khfA1 ALA 995 H 0.02 0.30 -0.37 -0.55 8.40 7.80 3khfA1 ALA 995 HA 0.01 0.11 0.50 -0.75 4.34 4.21 3khfA1 ALA 995 HB3 0.01 -0.03 0.04 -0.04 1.41 1.38 3khfA1 GLY 996 H -0.01 0.35 -0.34 -0.55 8.43 7.88 3khfA1 GLY 996 HA2 -0.02 0.03 0.23 -0.51 4.01 3.74 3khfA1 GLY 996 HA3 -0.02 0.12 0.62 -0.51 4.01 4.22 3khfA1 LEU 997 H -0.05 0.28 -0.05 -0.55 8.37 8.00 3khfA1 LEU 997 HA -0.10 0.05 0.48 -0.75 4.35 4.04 3khfA1 LEU 997 HB2 -0.17 0.01 -0.01 -0.04 1.64 1.43 3khfA1 LEU 997 HB3 -0.13 -0.08 -0.14 -0.04 1.64 1.25 3khfA1 LEU 997 HG -0.24 0.01 -0.24 -0.04 1.64 1.13 3khfA1 LEU 997 HD13 -0.23 0.01 -0.08 -0.04 0.93 0.59 3khfA1 LEU 997 HD23 -0.92 -0.03 -0.17 -0.04 0.89 -0.26 3khfA1 ARG 998 H -0.08 0.17 0.09 -0.55 8.46 8.08 3khfA1 ARG 998 HA -0.04 0.10 0.79 -0.75 4.34 4.44 3khfA1 ARG 998 HB2 -0.05 -0.04 -0.05 -0.04 1.90 1.72 3khfA1 ARG 998 HB3 -0.05 0.11 -0.05 -0.04 1.80 1.77 3khfA1 ARG 998 HG2 -0.03 -0.01 -0.17 -0.04 1.67 1.42 3khfA1 ARG 998 HG3 -0.04 0.23 -0.41 -0.04 1.67 1.41 3khfA1 ALA 999 H -0.04 0.11 -0.00 -0.55 8.40 7.93 3khfA1 ALA 999 HA -0.07 0.01 0.19 -0.75 4.34 3.71 3khfA1 ALA 999 HB3 -0.10 0.01 -0.05 -0.04 1.41 1.23 3khfA1 GLY 1000 H -0.20 0.78 0.25 -0.55 8.43 8.71 3khfA1 GLY 1000 HA2 -0.28 -0.04 0.30 -0.51 4.01 3.48 3khfA1 GLY 1000 HA3 -0.16 0.16 0.65 -0.51 4.01 4.14 3khfA1 ASP 1001 H -0.07 0.41 -0.10 -0.55 8.40 8.09 3khfA1 ASP 1001 HA -0.03 0.12 0.37 -0.75 4.63 4.34 3khfA1 ASP 1001 HB2 -0.06 -0.04 0.12 -0.04 2.71 2.69 3khfA1 ASP 1001 HB3 -0.04 -0.02 -0.17 -0.04 2.70 2.43 3khfA1 LEU 1002 H 0.01 0.73 0.43 -0.55 8.37 9.00 3khfA1 LEU 1002 HA 0.09 0.15 0.89 -0.75 4.35 4.72 3khfA1 LEU 1002 HB2 0.07 0.01 0.15 -0.04 1.64 1.82 3khfA1 LEU 1002 HB3 0.05 0.01 0.28 -0.04 1.64 1.94 3khfA1 LEU 1002 HG 0.08 0.02 -0.34 -0.04 1.64 1.35 3khfA1 LEU 1002 HD13 0.16 0.03 -0.05 -0.04 0.93 1.04 3khfA1 LEU 1002 HD23 0.11 -0.01 -0.05 -0.04 0.89 0.90 3khfA1 ILE 1003 H 0.12 0.66 0.34 -0.55 8.25 8.82 3khfA1 ILE 1003 HA 0.04 0.21 0.87 -0.75 4.18 4.54 3khfA1 ILE 1003 HB 0.13 -0.04 0.10 -0.04 1.89 2.05 3khfA1 ILE 1003 HG12 -0.03 0.03 -0.12 -0.04 1.49 1.33 3khfA1 ILE 1003 HG13 0.05 0.02 -0.11 -0.04 1.21 1.13 3khfA1 ILE 1003 HG23 0.03 -0.01 -0.20 -0.04 0.93 0.71 3khfA1 ILE 1003 HD13 0.09 -0.02 -0.15 -0.04 0.88 0.76 3khfA1 THR 1004 H 0.08 0.67 0.33 -0.55 8.28 8.80 3khfA1 THR 1004 HA -0.03 0.06 0.80 -0.75 4.39 4.46 3khfA1 THR 1004 HB -0.01 -0.05 0.05 -0.04 4.32 4.27 3khfA1 THR 1004 HG23 0.06 0.03 -0.15 -0.04 1.22 1.12 3khfA1 HIS 1005 H 0.12 0.36 0.25 -0.55 8.41 8.60 3khfA1 HIS 1005 HA -0.01 0.34 0.95 -0.75 4.63 5.16 3khfA1 HIS 1005 HB2 -0.01 -0.12 -0.06 -0.04 3.26 3.04 3khfA1 HIS 1005 HB3 -0.01 -0.04 -0.35 -0.04 3.20 2.76 3khfA1 HIS 1005 HD2 -0.01 0.12 -0.39 -0.04 6.97 6.65 3khfA1 HIS 1005 HE1 -0.00 0.02 -0.09 -0.04 7.75 7.64 3khfA1 ILE 1006 H 0.04 0.70 0.18 -0.55 8.25 8.63 3khfA1 ILE 1006 HA 0.01 0.24 0.98 -0.75 4.18 4.66 3khfA1 ILE 1006 HB -0.01 0.03 0.08 -0.04 1.89 1.95 3khfA1 ILE 1006 HG12 0.01 0.04 -0.08 -0.04 1.49 1.41 3khfA1 ILE 1006 HG13 -0.01 -0.09 -0.42 -0.04 1.21 0.65 3khfA1 ILE 1006 HG23 -0.01 0.00 -0.14 -0.04 0.93 0.75 3khfA1 ILE 1006 HD13 -0.02 -0.00 -0.11 -0.04 0.88 0.70 3khfA1 ASN 1007 H 0.00 0.72 0.31 -0.55 8.53 9.02 3khfA1 ASN 1007 HA 0.00 -0.02 0.38 -0.75 4.76 4.37 3khfA1 ASN 1007 HB2 0.01 0.14 -0.07 -0.04 2.88 2.91 3khfA1 ASN 1007 HB3 0.01 0.04 0.23 -0.04 2.79 3.03 3khfA1 ASN 1007 HD21 0.01 0.03 0.08 -0.04 7.03 7.12 3khfA1 ASN 1007 HD22 0.01 0.07 -0.02 -0.04 7.74 7.76 3khfA1 GLY 1008 H 0.03 0.05 -0.38 -0.55 8.43 7.59 3khfA1 GLY 1008 HA2 0.01 -0.01 0.19 -0.51 4.01 3.70 3khfA1 GLY 1008 HA3 0.02 0.14 0.41 -0.51 4.01 4.07 3khfA1 GLU 1009 H 0.05 0.47 -0.51 -0.55 8.60 8.07 3khfA1 GLU 1009 HA 0.05 0.08 0.61 -0.75 4.29 4.28 3khfA1 GLU 1009 HB2 0.02 0.04 0.03 -0.04 2.09 2.13 3khfA1 GLU 1009 HB3 0.01 0.10 0.13 -0.04 1.99 2.19 3khfA1 GLU 1009 HG2 -0.02 0.16 -0.27 -0.04 2.34 2.17 3khfA1 GLU 1009 HG3 -0.00 -0.03 0.02 -0.04 2.34 2.29 3khfA1 SER 1010 H 0.02 0.15 0.19 -0.55 8.46 8.28 3khfA1 SER 1010 HA -0.55 0.18 0.69 -0.75 4.49 4.06 3khfA1 SER 1010 HB2 -0.10 0.03 0.17 -0.04 3.95 4.00 3khfA1 SER 1010 HB3 -0.07 0.00 0.16 -0.04 3.93 3.98 3khfA1 VAL 1011 H -0.21 0.58 0.34 -0.55 8.24 8.40 3khfA1 VAL 1011 HA -0.07 0.24 0.92 -0.75 4.13 4.46 3khfA1 VAL 1011 HB -0.20 -0.08 0.04 -0.04 2.12 1.84 3khfA1 VAL 1011 HG13 -0.07 0.04 -0.18 -0.04 0.97 0.71 3khfA1 VAL 1011 HG23 -0.05 0.01 -0.35 -0.04 0.95 0.53 3khfA1 LEU 1012 H -0.12 0.11 0.18 -0.55 8.37 8.00 3khfA1 LEU 1012 HA -0.02 0.00 0.59 -0.75 4.35 4.17 3khfA1 LEU 1012 HB2 -0.12 0.00 0.21 -0.04 1.64 1.69 3khfA1 LEU 1012 HB3 -0.11 0.00 0.16 -0.04 1.64 1.65 3khfA1 LEU 1012 HG -0.17 0.02 -0.21 -0.04 1.64 1.25 3khfA1 LEU 1012 HD13 -0.53 -0.01 0.06 -0.04 0.93 0.42 3khfA1 LEU 1012 HD23 -0.08 -0.00 -0.01 -0.04 0.89 0.75 3khfA1 GLY 1013 H -0.06 0.66 0.37 -0.55 8.43 8.85 3khfA1 GLY 1013 HA2 -0.01 -0.20 0.47 -0.51 4.01 3.76 3khfA1 GLY 1013 HA3 -0.02 0.12 0.58 -0.51 4.01 4.19 3khfA1 LEU 1014 H 0.11 0.46 -0.40 -0.55 8.37 7.99 3khfA1 LEU 1014 HA 0.05 0.04 0.65 -0.75 4.35 4.35 3khfA1 LEU 1014 HB2 0.00 0.08 0.05 -0.04 1.64 1.73 3khfA1 LEU 1014 HB3 0.01 -0.09 0.01 -0.04 1.64 1.52 3khfA1 LEU 1014 HG -0.01 0.08 -0.10 -0.04 1.64 1.57 3khfA1 LEU 1014 HD13 -0.05 -0.00 -0.03 -0.04 0.93 0.80 3khfA1 LEU 1014 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 3khfA1 VAL 1015 H 0.07 0.11 0.15 -0.55 8.24 8.03 3khfA1 VAL 1015 HA 0.17 0.14 0.50 -0.75 4.13 4.18 3khfA1 VAL 1015 HB 0.11 -0.07 0.12 -0.04 2.12 2.24 3khfA1 VAL 1015 HG13 0.09 0.05 0.06 -0.04 0.97 1.12 3khfA1 VAL 1015 HG23 0.05 -0.05 -0.01 -0.04 0.95 0.90 3khfA1 HIS 1016 H 0.23 0.18 0.13 -0.55 8.41 8.40 3khfA1 HIS 1016 HA 0.22 0.11 0.22 -0.75 4.63 4.43 3khfA1 HIS 1016 HB2 0.06 0.03 0.15 -0.04 3.26 3.46 3khfA1 HIS 1016 HB3 0.04 -0.01 0.14 -0.04 3.20 3.32 3khfA1 HIS 1016 HD2 0.01 0.03 -0.05 -0.04 6.97 6.91 3khfA1 HIS 1016 HE1 0.05 0.12 -0.12 -0.04 7.75 7.76 3khfA1 MET 1017 H 0.08 0.11 -0.13 -0.55 8.47 7.98 3khfA1 MET 1017 HA -0.18 0.08 0.34 -0.75 4.52 4.01 3khfA1 MET 1017 HB2 0.02 0.00 0.05 -0.04 2.15 2.18 3khfA1 MET 1017 HB3 -0.02 0.08 0.04 -0.04 2.03 2.09 3khfA1 MET 1017 HG2 0.09 -0.09 0.00 -0.04 2.63 2.60 3khfA1 MET 1017 HG3 0.04 0.07 0.01 -0.04 2.56 2.64 3khfA1 MET 1017 HE3 0.06 0.02 -0.01 -0.04 2.10 2.13 3khfA1 ASP 1018 H 0.00 0.14 -0.36 -0.55 8.40 7.63 3khfA1 ASP 1018 HA -0.03 0.10 0.55 -0.75 4.63 4.50 3khfA1 ASP 1018 HB2 -0.00 0.10 0.06 -0.04 2.71 2.83 3khfA1 ASP 1018 HB3 -0.02 0.06 -0.01 -0.04 2.70 2.68 3khfA1 VAL 1019 H -0.10 0.40 -0.22 -0.55 8.24 7.77 3khfA1 VAL 1019 HA -0.13 0.08 0.50 -0.75 4.13 3.82 3khfA1 VAL 1019 HB -0.25 0.09 0.04 -0.04 2.12 1.96 3khfA1 VAL 1019 HG13 -0.17 -0.01 -0.18 -0.04 0.97 0.56 3khfA1 VAL 1019 HG23 -0.76 0.01 -0.10 -0.04 0.95 0.05 3khfA1 VAL 1020 H -0.21 0.54 -0.01 -0.55 8.24 8.00 3khfA1 VAL 1020 HA -0.11 0.01 0.40 -0.75 4.13 3.67 3khfA1 VAL 1020 HB -0.20 0.02 0.12 -0.04 2.12 2.02 3khfA1 VAL 1020 HG13 -0.09 0.00 -0.07 -0.04 0.97 0.77 3khfA1 VAL 1020 HG23 -0.49 0.03 -0.02 -0.04 0.95 0.44 3khfA1 GLU 1021 H -0.07 0.48 -0.34 -0.55 8.60 8.11 3khfA1 GLU 1021 HA -0.03 0.01 0.34 -0.75 4.29 3.86 3khfA1 GLU 1021 HB2 -0.03 0.01 0.11 -0.04 2.09 2.14 3khfA1 GLU 1021 HB3 -0.03 0.12 0.14 -0.04 1.99 2.18 3khfA1 GLU 1021 HG2 -0.01 0.01 -0.26 -0.04 2.34 2.04 3khfA1 GLU 1021 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.27 3khfA1 LEU 1022 H -0.04 0.41 -0.19 -0.55 8.37 8.00 3khfA1 LEU 1022 HA -0.00 0.03 0.39 -0.75 4.35 4.02 3khfA1 LEU 1022 HB2 -0.04 0.09 0.13 -0.04 1.64 1.78 3khfA1 LEU 1022 HB3 -0.01 -0.05 -0.03 -0.04 1.64 1.51 3khfA1 LEU 1022 HG -0.04 0.18 0.08 -0.04 1.64 1.82 3khfA1 LEU 1022 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.77 3khfA1 LEU 1022 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 3khfA1 LEU 1023 H -0.00 0.47 -0.26 -0.55 8.37 8.02 3khfA1 LEU 1023 HA 0.10 0.01 0.48 -0.75 4.35 4.19 3khfA1 LEU 1023 HB2 0.01 0.11 0.15 -0.04 1.64 1.87 3khfA1 LEU 1023 HB3 0.13 -0.07 -0.02 -0.04 1.64 1.64 3khfA1 LEU 1023 HG 0.02 0.10 -0.03 -0.04 1.64 1.69 3khfA1 LEU 1023 HD13 0.04 -0.04 -0.15 -0.04 0.93 0.74 3khfA1 LEU 1023 HD23 0.11 -0.02 -0.08 -0.04 0.89 0.85 3khfA1 LEU 1024 H 0.01 0.63 0.02 -0.55 8.37 8.48 3khfA1 LEU 1024 HA 0.01 -0.01 0.39 -0.75 4.35 3.98 3khfA1 LEU 1024 HB2 -0.01 0.07 0.15 -0.04 1.64 1.81 3khfA1 LEU 1024 HB3 -0.01 -0.02 0.00 -0.04 1.64 1.56 3khfA1 LEU 1024 HG -0.03 0.08 0.03 -0.04 1.64 1.68 3khfA1 LEU 1024 HD13 -0.03 -0.03 -0.07 -0.04 0.93 0.76 3khfA1 LEU 1024 HD23 -0.04 -0.02 0.00 -0.04 0.89 0.79 3khfA1 LYS 1025 H 0.03 0.40 -0.33 -0.55 8.42 7.96 3khfA1 LYS 1025 HA 0.02 0.10 0.54 -0.75 4.32 4.22 3khfA1 LYS 1025 HB2 0.01 0.05 0.03 -0.04 1.87 1.92 3khfA1 LYS 1025 HB3 0.01 -0.07 0.08 -0.04 1.79 1.77 3khfA1 SER 1026 H 0.09 0.24 -0.29 -0.55 8.46 7.95 3khfA1 SER 1026 HA 0.06 0.00 0.61 -0.75 4.49 4.41 3khfA1 SER 1026 HB2 0.22 0.00 0.11 -0.04 3.95 4.24 3khfA1 SER 1026 HB3 0.13 0.00 0.08 -0.04 3.93 4.10 3khfA1 GLY 1027 H 0.08 0.08 0.14 -0.55 8.43 8.19 3khfA1 GLY 1027 HA2 0.06 0.22 0.58 -0.51 4.01 4.36 3khfA1 GLY 1027 HA3 0.07 -0.09 0.41 -0.51 4.01 3.89 3khfA1 ASN 1028 H 0.08 0.11 0.15 -0.55 8.53 8.31 3khfA1 ASN 1028 HA 0.13 0.13 0.39 -0.75 4.76 4.66 3khfA1 LYS 1029 H 0.10 0.01 -0.18 -0.55 8.42 7.80 3khfA1 LYS 1029 HA 0.13 0.45 1.01 -0.75 4.32 5.16 3khfA1 LYS 1029 HB2 0.03 -0.06 0.06 -0.04 1.87 1.86 3khfA1 LYS 1029 HB3 0.02 0.02 -0.01 -0.04 1.79 1.78 3khfA1 LYS 1029 HG2 -0.01 0.05 -0.06 -0.04 1.46 1.40 3khfA1 LYS 1029 HG3 0.02 -0.10 -0.10 -0.04 1.46 1.24 3khfA1 ILE 1030 H 0.01 0.53 0.30 -0.55 8.25 8.54 3khfA1 ILE 1030 HA -0.02 0.09 0.62 -0.75 4.18 4.11 3khfA1 ILE 1030 HB -0.17 0.17 -0.15 -0.04 1.89 1.70 3khfA1 ILE 1030 HG12 -0.11 -0.04 -0.19 -0.04 1.49 1.12 3khfA1 ILE 1030 HG13 -0.05 -0.02 0.08 -0.04 1.21 1.18 3khfA1 ILE 1030 HG23 -0.42 -0.01 -0.11 -0.04 0.93 0.35 3khfA1 ILE 1030 HD13 -0.15 0.01 -0.07 -0.04 0.88 0.63 3khfA1 SER 1031 H -0.03 0.12 0.18 -0.55 8.46 8.19 3khfA1 SER 1031 HA -0.03 0.00 0.97 -0.75 4.49 4.67 3khfA1 SER 1031 HB2 -0.02 0.00 -0.04 -0.04 3.95 3.85 3khfA1 SER 1031 HB3 -0.01 0.00 0.16 -0.04 3.93 4.03 3khfA1 LEU 1032 H -0.05 0.86 0.28 -0.55 8.37 8.91 3khfA1 LEU 1032 HA -0.01 0.30 1.12 -0.75 4.35 5.01 3khfA1 LEU 1032 HB2 -0.09 0.00 0.10 -0.04 1.64 1.61 3khfA1 LEU 1032 HB3 -0.06 0.04 -0.08 -0.04 1.64 1.50 3khfA1 LEU 1032 HG -0.11 -0.05 -0.28 -0.04 1.64 1.16 3khfA1 LEU 1032 HD13 -0.23 -0.00 -0.13 -0.04 0.93 0.53 3khfA1 LEU 1032 HD23 -0.03 0.02 -0.08 -0.04 0.89 0.76 3khfA1 ARG 1033 H 0.05 0.38 0.24 -0.55 8.46 8.58 3khfA1 ARG 1033 HA -0.01 0.21 0.91 -0.75 4.34 4.69 3khfA1 ARG 1033 HB2 0.13 -0.16 0.14 -0.04 1.90 1.97 3khfA1 ARG 1033 HB3 0.02 0.12 0.01 -0.04 1.80 1.91 3khfA1 ARG 1033 HG2 -0.07 0.16 -0.06 -0.04 1.67 1.67 3khfA1 ARG 1033 HG3 -0.06 -0.14 -0.13 -0.04 1.67 1.31 3khfA1 ARG 1033 HD2 -0.22 0.04 -0.06 -0.04 3.22 2.94 3khfA1 ARG 1033 HD3 -0.62 -0.08 -0.09 -0.04 3.22 2.38 3khfA1 THR 1034 H -0.00 0.36 0.20 -0.55 8.28 8.29 3khfA1 THR 1034 HA 0.03 0.28 1.13 -0.75 4.39 5.08 3khfA1 THR 1034 HB -0.02 -0.03 -0.07 -0.04 4.32 4.16 3khfA1 THR 1034 HG23 -0.05 -0.02 -0.36 -0.04 1.22 0.75 3khfA1 THR 1035 H 0.02 0.50 0.36 -0.55 8.28 8.60 3khfA1 THR 1035 HA 0.00 0.16 0.75 -0.75 4.39 4.55 3khfA1 THR 1035 HB 0.03 0.06 -0.17 -0.04 4.32 4.19 3khfA1 THR 1035 HG23 0.04 -0.01 -0.02 -0.04 1.22 1.19 3khfA1 ALA 1036 H -0.01 0.33 0.19 -0.55 8.40 8.36 3khfA1 ALA 1036 HA -0.02 0.12 0.82 -0.75 4.34 4.52 3khfA1 ALA 1036 HB3 -0.03 0.02 -0.17 -0.04 1.41 1.19 3khfA1 LEU 1037 H -0.02 0.12 0.04 -0.55 8.37 7.97 3khfA1 LEU 1037 HA -0.01 0.17 0.74 -0.75 4.35 4.50 3khfA1 LEU 1037 HB2 -0.02 -0.02 0.23 -0.04 1.64 1.79 3khfA1 LEU 1037 HB3 -0.02 -0.00 0.18 -0.04 1.64 1.76 3khfA1 LEU 1037 HG -0.01 -0.04 -0.07 -0.04 1.64 1.48 3khfA1 LEU 1037 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 3khfA1 LEU 1037 HD23 -0.00 0.04 0.01 -0.04 0.89 0.89 3khfA1 GLU 1038 H -0.03 0.07 0.13 -0.55 8.60 8.22 3khfA1 GLU 1038 HA -0.02 0.00 0.28 -0.75 4.29 3.79 3khfA1 GLU 1038 HB2 -0.03 0.00 0.17 -0.04 2.09 2.19 3khfA1 GLU 1038 HB3 -0.03 0.00 0.07 -0.04 1.99 1.98 3khfA1 GLU 1038 HG2 -0.02 0.03 0.04 -0.04 2.34 2.35 3khfA1 GLU 1038 HG3 -0.02 0.00 0.05 -0.04 2.34 2.33 3khfA1 ASN 1039 H -0.03 0.14 0.17 -0.55 8.53 8.26 3khfA1 ASN 1039 HA -0.04 0.20 0.45 -0.75 4.76 4.61 3khfA1 ASN 1039 HB2 -0.03 0.02 0.15 -0.04 2.88 2.98 3khfA1 ASN 1039 HB3 -0.03 0.05 0.08 -0.04 2.79 2.86 3khfA1 ASN 1039 HD21 -0.02 -0.01 0.00 -0.04 7.03 6.97 3khfA1 ASN 1039 HD22 -0.02 0.04 0.02 -0.04 7.74 7.74 3khfA1 THR 1040 H -0.04 0.05 -0.36 -0.55 8.28 7.39 3khfA1 THR 1040 HA -0.05 0.14 0.53 -0.75 4.39 4.25 3khfA1 THR 1040 HB -0.03 0.05 0.11 -0.04 4.32 4.41 3khfA1 THR 1040 HG23 -0.03 -0.02 -0.21 -0.04 1.22 0.93 3khfA1 GLU 1041 H -0.06 0.12 0.07 -0.55 8.60 8.18 3khfA1 GLU 1041 HA -0.05 0.12 0.73 -0.75 4.29 4.34 3khfA1 GLU 1041 HB2 -0.04 0.01 0.07 -0.04 2.09 2.09 3khfA1 GLU 1041 HB3 -0.09 0.03 0.06 -0.04 1.99 1.95 3khfA1 GLU 1041 HG2 -0.02 -0.03 -0.42 -0.04 2.34 1.82 3khfA1 GLU 1041 HG3 -0.02 0.01 -0.12 -0.04 2.34 2.18 3khfA1 THR 1042 H -0.02 0.20 0.12 -0.55 8.28 8.03 3khfA1 THR 1042 HA -0.01 0.17 0.85 -0.75 4.39 4.65 3khfA1 THR 1042 HB -0.01 -0.02 0.09 -0.04 4.32 4.33 3khfA1 THR 1042 HG23 -0.00 0.01 -0.20 -0.04 1.22 0.98 3khfA1 SER 1043 H -0.00 0.19 0.09 -0.55 8.46 8.19 3khfA1 SER 1043 HA 0.01 0.00 0.71 -0.75 4.49 4.45 3khfA1 SER 1043 HB2 0.00 0.00 0.11 -0.04 3.95 4.02 3khfA1 SER 1043 HB3 0.01 0.00 -0.01 -0.04 3.93 3.88 3khfA1 VAL 1044 H 0.01 0.15 0.07 -0.55 8.24 7.92 3khfA1 VAL 1044 HA 0.00 0.26 0.70 -0.75 4.13 4.34 3khfA1 VAL 1044 HB 0.00 0.04 0.03 -0.04 2.12 2.15 3khfA1 VAL 1044 HG13 0.00 0.02 -0.30 -0.04 0.97 0.65 3khfA1 VAL 1044 HG23 0.01 0.01 0.03 -0.04 0.95 0.96