============================================================================= 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 26.228 22.020 -5.370 -99.200 -91.000 TYR 13 0.840 21.777 15.631 -1.848 -99.200 -91.000 PHE 15 1.000 18.464 10.512 -4.513 -99.200 -91.000 TYR 23 0.840 22.554 -15.212 -9.247 -99.200 -91.000 TYR 30 0.840 19.136 -13.874 -4.445 -99.200 -91.000 HIS 33 0.900 23.705 -1.996 -7.011 -99.200 -91.000 HIS 34 0.900 21.221 0.828 -1.140 -99.200 -91.000 TRP 37 1.040 10.417 3.051 -3.543 -99.200 -91.000 TRP6 37 1.020 10.734 0.815 -4.291 -99.200 -91.000 HIS 58 0.900 30.249 3.578 -9.685 -99.200 -91.000 HIS 69 0.900 18.897 2.321 3.218 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3khfB1 ARG 948 HA -0.01 -0.04 0.18 -0.75 4.34 3.71 3khfB1 ARG 948 HB2 -0.01 0.13 -0.12 -0.04 1.90 1.85 3khfB1 ARG 948 HB3 -0.01 -0.02 0.08 -0.04 1.80 1.81 3khfB1 ARG 948 HG2 -0.00 -0.10 0.06 -0.04 1.67 1.59 3khfB1 ARG 948 HG3 0.00 0.07 0.03 -0.04 1.67 1.73 3khfB1 ARG 948 HD2 -0.01 0.04 0.02 -0.04 3.22 3.23 3khfB1 ARG 948 HD3 -0.01 -0.14 0.05 -0.04 3.22 3.08 3khfB1 PRO 949 HA -0.03 0.00 0.48 -0.51 4.44 4.37 3khfB1 PRO 949 HB2 -0.02 0.05 0.01 -0.04 2.28 2.28 3khfB1 PRO 949 HB3 -0.02 0.00 0.10 -0.04 2.02 2.06 3khfB1 PRO 949 HG2 -0.01 0.01 0.07 -0.04 2.03 2.06 3khfB1 PRO 949 HG3 -0.02 0.01 0.06 -0.04 2.03 2.04 3khfB1 PRO 949 HD2 -0.01 0.00 0.16 -0.04 3.68 3.79 3khfB1 PRO 949 HD3 -0.01 0.07 0.15 -0.04 3.65 3.82 3khfB1 PRO 950 HA -0.02 0.28 0.63 -0.51 4.44 4.81 3khfB1 PRO 950 HB2 -0.02 -0.01 -0.13 -0.04 2.28 2.08 3khfB1 PRO 950 HB3 -0.04 -0.07 -0.06 -0.04 2.02 1.81 3khfB1 PRO 950 HG2 -0.03 0.03 0.02 -0.04 2.03 2.02 3khfB1 PRO 950 HG3 -0.05 0.01 0.01 -0.04 2.03 1.97 3khfB1 PRO 950 HD2 -0.03 0.06 0.22 -0.04 3.68 3.88 3khfB1 PRO 950 HD3 -0.06 0.17 0.16 -0.04 3.65 3.88 3khfB1 ILE 951 H -0.02 0.46 0.39 -0.55 8.25 8.52 3khfB1 ILE 951 HA -0.00 0.15 0.86 -0.75 4.18 4.43 3khfB1 ILE 951 HB -0.02 0.10 -0.03 -0.04 1.89 1.90 3khfB1 ILE 951 HG12 0.01 0.06 -0.06 -0.04 1.49 1.45 3khfB1 ILE 951 HG13 0.00 -0.04 0.14 -0.04 1.21 1.27 3khfB1 ILE 951 HG23 -0.04 0.02 -0.07 -0.04 0.93 0.81 3khfB1 ILE 951 HD13 -0.00 0.02 0.05 -0.04 0.88 0.90 3khfB1 VAL 952 H 0.02 0.20 0.17 -0.55 8.24 8.08 3khfB1 VAL 952 HA -0.02 0.29 1.05 -0.75 4.13 4.70 3khfB1 VAL 952 HB 0.06 -0.01 0.12 -0.04 2.12 2.25 3khfB1 VAL 952 HG13 0.02 0.01 -0.17 -0.04 0.97 0.79 3khfB1 VAL 952 HG23 0.01 -0.01 -0.09 -0.04 0.95 0.83 3khfB1 ILE 953 H -0.02 0.63 0.29 -0.55 8.25 8.60 3khfB1 ILE 953 HA 0.13 0.18 0.88 -0.75 4.18 4.62 3khfB1 ILE 953 HB -0.01 -0.08 -0.00 -0.04 1.89 1.76 3khfB1 ILE 953 HG12 0.03 0.12 -0.28 -0.04 1.49 1.32 3khfB1 ILE 953 HG13 -0.02 -0.01 -0.44 -0.04 1.21 0.70 3khfB1 ILE 953 HG23 0.24 0.02 -0.24 -0.04 0.93 0.90 3khfB1 ILE 953 HD13 -0.07 -0.02 -0.18 -0.04 0.88 0.57 3khfB1 HIS 954 H 0.32 0.18 0.14 -0.55 8.41 8.51 3khfB1 HIS 954 HA 0.19 0.19 1.05 -0.75 4.63 5.30 3khfB1 HIS 954 HB2 0.06 -0.04 0.14 -0.04 3.26 3.38 3khfB1 HIS 954 HB3 0.05 0.12 0.11 -0.04 3.20 3.43 3khfB1 HIS 954 HD2 0.04 0.03 -0.01 -0.04 6.97 6.98 3khfB1 HIS 954 HE1 0.03 -0.00 -0.08 -0.04 7.75 7.66 3khfB1 SER 955 H 0.03 0.57 0.18 -0.55 8.46 8.69 3khfB1 SER 955 HA -0.20 0.06 0.33 -0.75 4.49 3.93 3khfB1 SER 955 HB2 -0.46 -0.13 -0.48 -0.04 3.95 2.84 3khfB1 SER 955 HB3 -1.34 0.02 -0.23 -0.04 3.93 2.33 3khfB1 SER 956 H -0.08 0.73 0.22 -0.55 8.46 8.79 3khfB1 SER 956 HA -0.01 0.12 0.83 -0.75 4.49 4.68 3khfB1 SER 956 HB2 0.02 0.06 0.04 -0.04 3.95 4.04 3khfB1 SER 956 HB3 0.01 0.03 0.21 -0.04 3.93 4.14 3khfB1 GLY 957 H -0.02 0.20 0.10 -0.55 8.43 8.17 3khfB1 GLY 957 HA2 -0.02 0.05 0.33 -0.51 4.01 3.86 3khfB1 GLY 957 HA3 -0.02 0.09 0.47 -0.51 4.01 4.04 3khfB1 LYS 958 H -0.07 0.08 -0.31 -0.55 8.42 7.56 3khfB1 LYS 958 HA -0.12 0.02 0.18 -0.75 4.32 3.64 3khfB1 LYS 959 H -0.11 0.43 -0.60 -0.55 8.42 7.58 3khfB1 LYS 959 HA -0.17 0.17 0.95 -0.75 4.32 4.52 3khfB1 LYS 959 HB2 -0.03 0.14 0.04 -0.04 1.87 1.99 3khfB1 LYS 959 HB3 -0.02 -0.23 0.05 -0.04 1.79 1.55 3khfB1 LYS 959 HG2 -0.05 0.10 -0.41 -0.04 1.46 1.06 3khfB1 LYS 959 HG3 -0.02 -0.00 -0.04 -0.04 1.46 1.36 3khfB1 LYS 959 HD2 -0.03 -0.12 0.06 -0.04 1.69 1.56 3khfB1 LYS 959 HD3 -0.05 0.15 0.13 -0.04 1.68 1.86 3khfB1 LYS 959 HE2 -0.03 0.06 -0.01 -0.04 2.99 2.97 3khfB1 LYS 959 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 3khfB1 TYR 960 H -0.09 0.21 0.11 -0.55 8.29 7.97 3khfB1 TYR 960 HA 0.11 0.17 0.67 -0.75 4.56 4.75 3khfB1 TYR 960 HB2 0.16 -0.04 0.02 -0.04 3.06 3.16 3khfB1 TYR 960 HB3 0.33 0.00 -0.06 -0.04 2.98 3.21 3khfB1 TYR 960 HD2 0.04 -0.00 -0.21 -0.04 7.15 6.94 3khfB1 TYR 960 HE2 0.01 0.13 -0.20 -0.04 6.85 6.75 3khfB1 GLY 961 H 0.11 0.08 -0.02 -0.55 8.43 8.04 3khfB1 GLY 961 HA2 0.09 0.08 0.24 -0.51 4.01 3.92 3khfB1 GLY 961 HA3 0.14 0.13 0.59 -0.51 4.01 4.36 3khfB1 PHE 962 H 0.10 0.15 0.07 -0.55 8.34 8.12 3khfB1 PHE 962 HA 0.08 0.15 0.62 -0.75 4.62 4.72 3khfB1 PHE 962 HB2 0.08 0.18 0.17 -0.04 3.15 3.54 3khfB1 PHE 962 HB3 0.07 -0.00 -0.14 -0.04 3.06 2.95 3khfB1 PHE 962 HD2 0.11 0.03 -0.28 -0.04 7.28 7.10 3khfB1 PHE 962 HE2 -0.01 0.01 -0.18 -0.04 7.38 7.16 3khfB1 PHE 962 HZ -0.06 0.04 -0.14 -0.04 7.32 7.12 3khfB1 SER 963 H 0.26 0.55 0.29 -0.55 8.46 9.02 3khfB1 SER 963 HA -0.05 0.00 0.92 -0.75 4.49 4.61 3khfB1 SER 963 HB2 0.11 0.00 0.10 -0.04 3.95 4.12 3khfB1 SER 963 HB3 0.11 0.00 -0.03 -0.04 3.93 3.97 3khfB1 LEU 964 H 0.10 0.31 0.21 -0.55 8.37 8.45 3khfB1 LEU 964 HA 0.34 0.24 1.04 -0.75 4.35 5.21 3khfB1 LEU 964 HB2 0.35 0.10 0.01 -0.04 1.64 2.06 3khfB1 LEU 964 HB3 0.36 0.00 -0.20 -0.04 1.64 1.76 3khfB1 LEU 964 HG 0.37 -0.03 -0.23 -0.04 1.64 1.71 3khfB1 LEU 964 HD13 0.13 0.01 -0.17 -0.04 0.93 0.87 3khfB1 LEU 964 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 3khfB1 ARG 965 H 0.25 0.58 0.31 -0.55 8.46 9.05 3khfB1 ARG 965 HA -0.18 0.00 0.90 -0.75 4.34 4.30 3khfB1 ARG 965 HB2 -0.31 0.00 -0.18 -0.04 1.90 1.37 3khfB1 ARG 965 HB3 0.15 0.00 0.00 -0.04 1.80 1.91 3khfB1 ARG 965 HG2 -0.33 0.04 -0.22 -0.04 1.67 1.13 3khfB1 ARG 965 HG3 -0.40 0.00 0.06 -0.04 1.67 1.29 3khfB1 ARG 965 HD2 -1.29 -0.04 -0.05 -0.04 3.22 1.79 3khfB1 ARG 965 HD3 -2.11 0.00 -0.05 -0.04 3.22 1.01 3khfB1 ALA 966 H -0.40 0.14 0.19 -0.55 8.40 7.79 3khfB1 ALA 966 HA -0.74 0.31 0.95 -0.75 4.34 4.11 3khfB1 ALA 966 HB3 -0.26 -0.01 0.11 -0.04 1.41 1.21 3khfB1 ILE 967 H -0.11 0.70 0.40 -0.55 8.25 8.69 3khfB1 ILE 967 HA -0.05 0.16 0.84 -0.75 4.18 4.38 3khfB1 ILE 967 HB 0.05 0.09 0.04 -0.04 1.89 2.03 3khfB1 ILE 967 HG12 0.04 -0.01 -0.16 -0.04 1.49 1.32 3khfB1 ILE 967 HG13 0.07 -0.12 -0.20 -0.04 1.21 0.92 3khfB1 ILE 967 HG23 0.06 0.01 -0.22 -0.04 0.93 0.74 3khfB1 ILE 967 HD13 0.07 0.03 -0.14 -0.04 0.88 0.80 3khfB1 ARG 968 H -0.00 0.14 0.15 -0.55 8.46 8.20 3khfB1 ARG 968 HA 0.07 0.00 0.89 -0.75 4.34 4.55 3khfB1 ARG 968 HB2 -0.03 0.00 0.14 -0.04 1.90 1.96 3khfB1 ARG 968 HB3 -0.03 0.00 0.03 -0.04 1.80 1.76 3khfB1 ARG 968 HG2 -0.03 0.04 0.02 -0.04 1.67 1.67 3khfB1 ARG 968 HG3 -0.06 -0.04 0.06 -0.04 1.67 1.59 3khfB1 ARG 968 HD2 -0.11 -0.00 -0.00 -0.04 3.22 3.07 3khfB1 ARG 968 HD3 -0.20 0.00 0.01 -0.04 3.22 2.99 3khfB1 VAL 969 H 0.20 0.55 0.17 -0.55 8.24 8.62 3khfB1 VAL 969 HA 0.22 0.21 0.79 -0.75 4.13 4.60 3khfB1 VAL 969 HB 0.12 0.09 -0.05 -0.04 2.12 2.24 3khfB1 VAL 969 HG13 0.13 0.02 -0.34 -0.04 0.97 0.74 3khfB1 VAL 969 HG23 0.13 -0.03 -0.35 -0.04 0.95 0.66 3khfB1 TYR 970 H 0.15 0.22 0.12 -0.55 8.29 8.22 3khfB1 TYR 970 HA -0.34 0.17 0.86 -0.75 4.56 4.50 3khfB1 TYR 970 HB2 -0.67 0.01 -0.01 -0.04 3.06 2.35 3khfB1 TYR 970 HB3 -0.17 0.01 0.09 -0.04 2.98 2.86 3khfB1 TYR 970 HD2 -0.34 -0.05 -0.25 -0.04 7.15 6.48 3khfB1 TYR 970 HE2 -0.10 0.03 -0.21 -0.04 6.85 6.53 3khfB1 MET 971 H -0.54 0.76 0.31 -0.55 8.47 8.45 3khfB1 MET 971 HA -0.25 0.14 0.85 -0.75 4.52 4.51 3khfB1 MET 971 HB2 -0.24 0.08 0.19 -0.04 2.15 2.14 3khfB1 MET 971 HB3 -0.19 -0.16 0.04 -0.04 2.03 1.69 3khfB1 MET 971 HG2 -0.08 0.00 -0.18 -0.04 2.63 2.33 3khfB1 MET 971 HG3 -0.08 0.03 -0.04 -0.04 2.56 2.43 3khfB1 MET 971 HE3 0.02 0.03 -0.22 -0.04 2.10 1.90 3khfB1 GLY 972 H -0.22 0.24 0.12 -0.55 8.43 8.03 3khfB1 GLY 972 HA2 -0.22 0.11 0.29 -0.51 4.01 3.68 3khfB1 GLY 972 HA3 -0.04 0.09 0.28 -0.51 4.01 3.83 3khfB1 ASP 973 H -0.12 -0.01 -0.15 -0.55 8.40 7.58 3khfB1 ASP 973 HA -0.04 0.19 0.62 -0.75 4.63 4.65 3khfB1 ASP 973 HB2 -0.03 0.08 0.03 -0.04 2.71 2.74 3khfB1 ASP 973 HB3 -0.04 0.02 0.07 -0.04 2.70 2.71 3khfB1 SER 974 H -0.13 -0.03 -0.11 -0.55 8.46 7.64 3khfB1 SER 974 HA -0.05 0.21 0.58 -0.75 4.49 4.48 3khfB1 SER 974 HB2 -0.05 0.05 0.02 -0.04 3.95 3.93 3khfB1 SER 974 HB3 -0.05 0.01 0.01 -0.04 3.93 3.86 3khfB1 ASP 975 H -0.21 0.18 -0.25 -0.55 8.40 7.58 3khfB1 ASP 975 HA -0.12 0.02 0.27 -0.75 4.63 4.04 3khfB1 ASP 975 HB2 0.03 0.06 -0.15 -0.04 2.71 2.61 3khfB1 ASP 975 HB3 0.01 0.15 0.01 -0.04 2.70 2.83 3khfB1 VAL 976 H -0.26 0.15 0.03 -0.55 8.24 7.61 3khfB1 VAL 976 HA 0.06 0.22 0.80 -0.75 4.13 4.44 3khfB1 VAL 976 HB 0.04 0.06 0.05 -0.04 2.12 2.22 3khfB1 VAL 976 HG13 0.00 0.07 -0.23 -0.04 0.97 0.77 3khfB1 VAL 976 HG23 -0.04 -0.05 -0.26 -0.04 0.95 0.56 3khfB1 TYR 977 H 0.20 0.20 0.16 -0.55 8.29 8.31 3khfB1 TYR 977 HA 0.09 0.00 0.97 -0.75 4.56 4.86 3khfB1 TYR 977 HB2 0.06 0.00 0.15 -0.04 3.06 3.23 3khfB1 TYR 977 HB3 0.05 0.04 -0.04 -0.04 2.98 2.98 3khfB1 TYR 977 HD2 0.08 0.00 -0.20 -0.04 7.15 7.00 3khfB1 TYR 977 HE2 0.04 0.02 -0.14 -0.04 6.85 6.73 3khfB1 THR 978 H 0.16 0.71 0.31 -0.55 8.28 8.91 3khfB1 THR 978 HA 0.07 0.18 0.69 -0.75 4.39 4.57 3khfB1 THR 978 HB 0.02 0.04 -0.17 -0.04 4.32 4.17 3khfB1 THR 978 HG23 0.00 0.03 -0.06 -0.04 1.22 1.15 3khfB1 VAL 979 H 0.03 0.21 0.23 -0.55 8.24 8.16 3khfB1 VAL 979 HA 0.06 0.28 1.04 -0.75 4.13 4.76 3khfB1 VAL 979 HB 0.04 -0.01 -0.11 -0.04 2.12 2.00 3khfB1 VAL 979 HG13 0.05 -0.03 -0.33 -0.04 0.97 0.62 3khfB1 VAL 979 HG23 0.04 -0.01 -0.05 -0.04 0.95 0.89 3khfB1 HIS 980 H 0.10 0.64 0.37 -0.55 8.41 8.98 3khfB1 HIS 980 HA 0.12 0.12 0.46 -0.75 4.63 4.58 3khfB1 HIS 980 HB2 0.05 -0.04 -0.15 -0.04 3.26 3.08 3khfB1 HIS 980 HB3 0.05 0.05 -0.06 -0.04 3.20 3.20 3khfB1 HIS 980 HD2 0.02 0.00 -0.01 -0.04 6.97 6.93 3khfB1 HIS 980 HE1 0.00 0.29 0.07 -0.04 7.75 8.07 3khfB1 HIS 981 H 0.82 0.25 0.17 -0.55 8.41 9.11 3khfB1 HIS 981 HA 0.15 0.30 1.19 -0.75 4.63 5.52 3khfB1 HIS 981 HB2 0.19 0.04 0.02 -0.04 3.26 3.47 3khfB1 HIS 981 HB3 0.17 0.01 -0.12 -0.04 3.20 3.21 3khfB1 HIS 981 HD2 0.24 -0.07 -0.34 -0.04 6.97 6.75 3khfB1 HIS 981 HE1 0.12 0.09 -0.26 -0.04 7.75 7.66 3khfB1 VAL 982 H 0.17 0.52 0.33 -0.55 8.24 8.71 3khfB1 VAL 982 HA 0.10 0.25 1.05 -0.75 4.13 4.77 3khfB1 VAL 982 HB 0.12 0.14 -0.12 -0.04 2.12 2.22 3khfB1 VAL 982 HG13 0.05 -0.01 -0.22 -0.04 0.97 0.74 3khfB1 VAL 982 HG23 0.35 -0.02 -0.12 -0.04 0.95 1.12 3khfB1 VAL 983 H 0.10 0.71 0.20 -0.55 8.24 8.70 3khfB1 VAL 983 HA 0.31 0.10 0.76 -0.75 4.13 4.54 3khfB1 VAL 983 HB 0.03 0.03 0.15 -0.04 2.12 2.28 3khfB1 VAL 983 HG13 0.11 -0.03 -0.39 -0.04 0.97 0.62 3khfB1 VAL 983 HG23 -0.03 0.01 -0.07 -0.04 0.95 0.81 3khfB1 TRP 984 H 0.40 0.62 0.28 -0.55 7.97 8.72 3khfB1 TRP 984 HA 0.05 0.14 0.60 -0.75 4.62 4.66 3khfB1 TRP 984 HB2 0.06 -0.07 -0.18 -0.04 3.23 3.00 3khfB1 TRP 984 HB3 0.06 -0.08 -0.13 -0.04 3.23 3.04 3khfB1 TRP 984 HD1 0.03 -0.03 -0.19 -0.04 7.22 6.99 3khfB1 TRP 984 HE1 0.01 0.02 -0.05 -0.04 10.20 10.14 3khfB1 TRP 984 HE3 0.01 -0.03 -0.14 -0.04 7.59 7.39 3khfB1 TRP 984 HZ2 -0.00 0.02 -0.02 -0.04 7.44 7.40 3khfB1 TRP 984 HZ3 -0.01 0.01 -0.07 -0.04 7.13 7.02 3khfB1 TRP 984 HH2 -0.01 0.02 -0.02 -0.04 7.19 7.14 3khfB1 SER 985 H 0.25 0.27 0.21 -0.55 8.46 8.65 3khfB1 SER 985 HA -0.02 0.16 0.62 -0.75 4.49 4.49 3khfB1 SER 985 HB2 0.07 0.06 -0.00 -0.04 3.95 4.04 3khfB1 SER 985 HB3 0.10 0.13 -0.21 -0.04 3.93 3.91 3khfB1 VAL 986 H 0.05 0.31 0.12 -0.55 8.24 8.16 3khfB1 VAL 986 HA 0.17 0.14 0.93 -0.75 4.13 4.62 3khfB1 VAL 986 HB 0.03 -0.00 -0.01 -0.04 2.12 2.09 3khfB1 VAL 986 HG13 0.06 0.08 -0.24 -0.04 0.97 0.82 3khfB1 VAL 986 HG23 0.04 0.01 -0.60 -0.04 0.95 0.36 3khfB1 GLU 987 H 0.12 0.74 0.27 -0.55 8.60 9.18 3khfB1 GLU 987 HA 0.05 0.04 0.60 -0.75 4.29 4.22 3khfB1 GLU 987 HB2 0.08 -0.01 0.17 -0.04 2.09 2.29 3khfB1 GLU 987 HB3 0.05 0.13 -0.00 -0.04 1.99 2.13 3khfB1 GLU 987 HG2 0.06 0.01 -0.06 -0.04 2.34 2.31 3khfB1 GLU 987 HG3 0.08 -0.07 -0.15 -0.04 2.34 2.17 3khfB1 ASP 988 H 0.03 0.12 0.21 -0.55 8.40 8.22 3khfB1 ASP 988 HA 0.02 0.04 0.48 -0.75 4.63 4.41 3khfB1 ASP 988 HB2 0.02 -0.01 0.14 -0.04 2.71 2.82 3khfB1 ASP 988 HB3 0.02 0.04 -0.02 -0.04 2.70 2.70 3khfB1 GLY 989 H 0.02 0.13 0.19 -0.55 8.43 8.23 3khfB1 GLY 989 HA2 0.02 0.02 0.36 -0.51 4.01 3.89 3khfB1 GLY 989 HA3 0.02 0.12 0.53 -0.51 4.01 4.17 3khfB1 SER 990 H 0.05 0.29 -0.18 -0.55 8.46 8.06 3khfB1 SER 990 HA 0.05 0.20 0.46 -0.75 4.49 4.45 3khfB1 SER 990 HB2 0.11 0.13 0.19 -0.04 3.95 4.33 3khfB1 SER 990 HB3 0.07 0.03 0.06 -0.04 3.93 4.05 3khfB1 PRO 991 HA 0.07 0.06 0.55 -0.51 4.44 4.61 3khfB1 PRO 991 HB2 0.19 -0.01 0.11 -0.04 2.28 2.54 3khfB1 PRO 991 HB3 0.13 0.05 0.16 -0.04 2.02 2.31 3khfB1 PRO 991 HG2 0.08 0.05 0.17 -0.04 2.03 2.30 3khfB1 PRO 991 HG3 0.07 0.03 0.11 -0.04 2.03 2.20 3khfB1 PRO 991 HD2 0.10 0.19 0.19 -0.04 3.68 4.12 3khfB1 PRO 991 HD3 0.06 0.15 0.23 -0.04 3.65 4.04 3khfB1 ALA 992 H 0.16 0.55 -0.03 -0.55 8.40 8.53 3khfB1 ALA 992 HA 0.01 0.05 0.34 -0.75 4.34 3.99 3khfB1 ALA 992 HB3 0.17 0.00 -0.18 -0.04 1.41 1.35 3khfB1 GLN 993 H 0.06 0.14 -0.28 -0.55 8.47 7.85 3khfB1 GLN 993 HA 0.01 0.19 0.40 -0.75 4.36 4.21 3khfB1 GLN 993 HB2 0.04 0.10 0.02 -0.04 2.15 2.26 3khfB1 GLN 993 HB3 0.03 0.04 0.08 -0.04 2.02 2.14 3khfB1 GLN 993 HG2 0.01 0.04 -0.16 -0.04 2.40 2.25 3khfB1 GLN 993 HG3 0.01 0.06 -0.01 -0.04 2.39 2.41 3khfB1 GLN 993 HE21 0.01 -0.02 0.03 -0.04 6.97 6.95 3khfB1 GLN 993 HE22 0.01 0.06 -0.02 -0.04 7.69 7.70 3khfB1 GLU 994 H 0.03 0.44 -0.18 -0.55 8.60 8.34 3khfB1 GLU 994 HA 0.01 0.00 0.37 -0.75 4.29 3.92 3khfB1 GLU 994 HB2 0.03 0.00 0.08 -0.04 2.09 2.16 3khfB1 GLU 994 HB3 0.03 0.10 0.09 -0.04 1.99 2.18 3khfB1 GLU 994 HG2 0.02 0.00 -0.03 -0.04 2.34 2.29 3khfB1 GLU 994 HG3 0.01 0.00 0.05 -0.04 2.34 2.37 3khfB1 ALA 995 H 0.01 0.45 -0.28 -0.55 8.40 8.04 3khfB1 ALA 995 HA -0.00 0.06 0.47 -0.75 4.34 4.12 3khfB1 ALA 995 HB3 -0.02 -0.00 0.02 -0.04 1.41 1.36 3khfB1 GLY 996 H -0.02 0.37 -0.52 -0.55 8.43 7.71 3khfB1 GLY 996 HA2 -0.02 0.03 0.22 -0.51 4.01 3.73 3khfB1 GLY 996 HA3 -0.03 0.12 0.66 -0.51 4.01 4.25 3khfB1 LEU 997 H -0.07 0.34 -0.05 -0.55 8.37 8.04 3khfB1 LEU 997 HA -0.09 0.08 0.43 -0.75 4.35 4.01 3khfB1 LEU 997 HB2 -0.14 -0.04 -0.15 -0.04 1.64 1.27 3khfB1 LEU 997 HB3 -0.20 -0.08 -0.14 -0.04 1.64 1.19 3khfB1 LEU 997 HG -0.19 0.10 -0.08 -0.04 1.64 1.43 3khfB1 LEU 997 HD13 -0.81 -0.04 -0.14 -0.04 0.93 -0.11 3khfB1 LEU 997 HD23 -0.17 0.01 -0.21 -0.04 0.89 0.48 3khfB1 ARG 998 H -0.06 0.21 0.13 -0.55 8.46 8.20 3khfB1 ARG 998 HA -0.03 0.10 0.71 -0.75 4.34 4.36 3khfB1 ARG 998 HB2 -0.04 -0.01 -0.07 -0.04 1.90 1.74 3khfB1 ARG 998 HB3 -0.04 0.03 -0.03 -0.04 1.80 1.71 3khfB1 ARG 998 HG2 -0.03 -0.04 -0.10 -0.04 1.67 1.46 3khfB1 ARG 998 HG3 -0.03 0.13 -0.66 -0.04 1.67 1.07 3khfB1 ARG 998 HD2 -0.03 -0.08 -0.06 -0.04 3.22 3.01 3khfB1 ARG 998 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.08 3khfB1 ALA 999 H -0.05 0.10 0.00 -0.55 8.40 7.91 3khfB1 ALA 999 HA -0.08 0.02 0.10 -0.75 4.34 3.62 3khfB1 ALA 999 HB3 -0.18 0.00 0.05 -0.04 1.41 1.25 3khfB1 GLY 1000 H -0.10 0.67 0.29 -0.55 8.43 8.74 3khfB1 GLY 1000 HA2 -0.09 -0.05 0.37 -0.51 4.01 3.73 3khfB1 GLY 1000 HA3 -0.09 0.24 0.74 -0.51 4.01 4.39 3khfB1 ASP 1001 H -0.03 0.46 -0.02 -0.55 8.40 8.26 3khfB1 ASP 1001 HA -0.03 0.08 0.38 -0.75 4.63 4.30 3khfB1 ASP 1001 HB2 -0.03 -0.13 0.12 -0.04 2.71 2.62 3khfB1 ASP 1001 HB3 -0.03 0.03 -0.02 -0.04 2.70 2.64 3khfB1 LEU 1002 H -0.03 0.13 0.26 -0.55 8.37 8.19 3khfB1 LEU 1002 HA -0.06 0.17 0.84 -0.75 4.35 4.54 3khfB1 LEU 1002 HB2 -0.09 0.08 0.15 -0.04 1.64 1.74 3khfB1 LEU 1002 HB3 -0.07 -0.09 0.17 -0.04 1.64 1.61 3khfB1 LEU 1002 HG -0.37 0.02 -0.20 -0.04 1.64 1.05 3khfB1 LEU 1002 HD13 -0.54 0.03 -0.02 -0.04 0.93 0.37 3khfB1 LEU 1002 HD23 -0.15 -0.01 -0.03 -0.04 0.89 0.67 3khfB1 ILE 1003 H 0.02 0.64 0.28 -0.55 8.25 8.64 3khfB1 ILE 1003 HA 0.04 0.19 0.82 -0.75 4.18 4.48 3khfB1 ILE 1003 HB 0.16 -0.05 0.05 -0.04 1.89 2.01 3khfB1 ILE 1003 HG12 0.04 0.05 -0.19 -0.04 1.49 1.35 3khfB1 ILE 1003 HG13 0.10 -0.01 -0.22 -0.04 1.21 1.04 3khfB1 ILE 1003 HG23 0.07 -0.01 -0.18 -0.04 0.93 0.77 3khfB1 ILE 1003 HD13 0.26 -0.02 -0.30 -0.04 0.88 0.78 3khfB1 THR 1004 H 0.08 0.49 0.25 -0.55 8.28 8.55 3khfB1 THR 1004 HA 0.14 0.03 0.62 -0.75 4.39 4.43 3khfB1 THR 1004 HB 0.03 -0.05 0.04 -0.04 4.32 4.30 3khfB1 THR 1004 HG23 0.07 0.02 -0.11 -0.04 1.22 1.15 3khfB1 HIS 1005 H 0.13 0.46 0.18 -0.55 8.41 8.63 3khfB1 HIS 1005 HA 0.02 0.25 0.84 -0.75 4.63 4.98 3khfB1 HIS 1005 HB2 0.00 -0.05 -0.09 -0.04 3.26 3.09 3khfB1 HIS 1005 HB3 -0.00 -0.02 -0.27 -0.04 3.20 2.87 3khfB1 HIS 1005 HD2 0.00 0.00 -0.42 -0.04 6.97 6.51 3khfB1 HIS 1005 HE1 0.02 0.03 -0.10 -0.04 7.75 7.67 3khfB1 ILE 1006 H 0.05 0.63 0.18 -0.55 8.25 8.56 3khfB1 ILE 1006 HA 0.02 0.23 0.83 -0.75 4.18 4.51 3khfB1 ILE 1006 HB -0.01 -0.00 0.02 -0.04 1.89 1.85 3khfB1 ILE 1006 HG12 0.03 0.05 -0.01 -0.04 1.49 1.52 3khfB1 ILE 1006 HG13 0.03 -0.11 -0.54 -0.04 1.21 0.54 3khfB1 ILE 1006 HG23 -0.02 0.03 -0.10 -0.04 0.93 0.80 3khfB1 ILE 1006 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.71 3khfB1 ASN 1007 H -0.01 0.67 0.21 -0.55 8.53 8.85 3khfB1 ASN 1007 HA -0.01 -0.04 0.36 -0.75 4.76 4.31 3khfB1 ASN 1007 HB2 -0.01 0.12 -0.22 -0.04 2.88 2.72 3khfB1 ASN 1007 HB3 -0.01 0.03 0.22 -0.04 2.79 2.98 3khfB1 ASN 1007 HD21 -0.02 0.12 0.15 -0.04 7.03 7.24 3khfB1 ASN 1007 HD22 -0.02 0.45 0.11 -0.04 7.74 8.24 3khfB1 GLY 1008 H 0.03 0.01 -0.43 -0.55 8.43 7.49 3khfB1 GLY 1008 HA2 0.01 -0.01 0.18 -0.51 4.01 3.68 3khfB1 GLY 1008 HA3 0.01 0.16 0.46 -0.51 4.01 4.13 3khfB1 GLU 1009 H 0.05 0.50 -0.36 -0.55 8.60 8.25 3khfB1 GLU 1009 HA 0.06 0.14 0.83 -0.75 4.29 4.57 3khfB1 GLU 1009 HB2 0.00 0.07 0.02 -0.04 2.09 2.14 3khfB1 GLU 1009 HB3 0.00 0.00 -0.00 -0.04 1.99 1.95 3khfB1 GLU 1009 HG2 0.01 0.01 -0.15 -0.04 2.34 2.17 3khfB1 GLU 1009 HG3 0.01 0.18 -0.20 -0.04 2.34 2.29 3khfB1 SER 1010 H 0.03 0.14 0.16 -0.55 8.46 8.24 3khfB1 SER 1010 HA -0.41 0.00 0.67 -0.75 4.49 3.99 3khfB1 SER 1010 HB2 -0.06 -0.01 0.14 -0.04 3.95 3.99 3khfB1 SER 1010 HB3 -0.16 0.05 0.08 -0.04 3.93 3.85 3khfB1 VAL 1011 H -0.22 0.65 0.31 -0.55 8.24 8.43 3khfB1 VAL 1011 HA -0.08 0.13 0.53 -0.75 4.13 3.96 3khfB1 VAL 1011 HB 0.05 0.20 0.05 -0.04 2.12 2.37 3khfB1 VAL 1011 HG13 0.09 -0.04 -0.08 -0.04 0.97 0.89 3khfB1 VAL 1011 HG23 -0.02 -0.01 -0.25 -0.04 0.95 0.63 3khfB1 LEU 1012 H -0.29 0.05 0.09 -0.55 8.37 7.67 3khfB1 LEU 1012 HA -0.79 0.03 0.53 -0.75 4.35 3.37 3khfB1 LEU 1012 HB2 -0.39 0.00 0.17 -0.04 1.64 1.38 3khfB1 LEU 1012 HB3 -0.19 -0.02 0.12 -0.04 1.64 1.51 3khfB1 LEU 1012 HG -0.13 0.05 -0.25 -0.04 1.64 1.27 3khfB1 LEU 1012 HD13 -0.11 0.02 0.02 -0.04 0.93 0.82 3khfB1 LEU 1012 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.77 3khfB1 GLY 1013 H -0.13 0.64 0.40 -0.55 8.43 8.79 3khfB1 GLY 1013 HA2 -0.03 -0.17 0.45 -0.51 4.01 3.75 3khfB1 GLY 1013 HA3 -0.05 0.12 0.50 -0.51 4.01 4.07 3khfB1 LEU 1014 H -0.03 0.56 -0.26 -0.55 8.37 8.09 3khfB1 LEU 1014 HA 0.00 0.05 0.65 -0.75 4.35 4.29 3khfB1 LEU 1014 HB2 -0.03 0.07 0.07 -0.04 1.64 1.71 3khfB1 LEU 1014 HB3 -0.03 -0.08 -0.11 -0.04 1.64 1.38 3khfB1 LEU 1014 HG -0.05 0.14 -0.11 -0.04 1.64 1.58 3khfB1 LEU 1014 HD13 -0.06 -0.02 -0.12 -0.04 0.93 0.70 3khfB1 LEU 1014 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.74 3khfB1 VAL 1015 H 0.03 0.15 0.17 -0.55 8.24 8.04 3khfB1 VAL 1015 HA 0.12 0.13 0.52 -0.75 4.13 4.15 3khfB1 VAL 1015 HB 0.07 -0.06 0.14 -0.04 2.12 2.22 3khfB1 VAL 1015 HG13 0.03 0.05 0.06 -0.04 0.97 1.07 3khfB1 VAL 1015 HG23 0.03 -0.04 -0.01 -0.04 0.95 0.88 3khfB1 HIS 1016 H 0.21 0.18 0.15 -0.55 8.41 8.41 3khfB1 HIS 1016 HA 0.28 0.11 0.13 -0.75 4.63 4.41 3khfB1 HIS 1016 HB2 0.09 0.03 0.17 -0.04 3.26 3.50 3khfB1 HIS 1016 HB3 0.05 0.01 0.15 -0.04 3.20 3.37 3khfB1 HIS 1016 HD2 0.02 0.04 -0.04 -0.04 6.97 6.94 3khfB1 HIS 1016 HE1 0.12 0.07 -0.11 -0.04 7.75 7.80 3khfB1 MET 1017 H 0.07 0.12 -0.09 -0.55 8.47 8.02 3khfB1 MET 1017 HA -0.13 0.08 0.38 -0.75 4.52 4.10 3khfB1 MET 1017 HB2 0.01 0.02 0.10 -0.04 2.15 2.24 3khfB1 MET 1017 HB3 -0.00 0.02 0.01 -0.04 2.03 2.02 3khfB1 MET 1017 HG2 -0.01 0.06 -0.01 -0.04 2.63 2.63 3khfB1 MET 1017 HG3 -0.03 0.00 -0.08 -0.04 2.56 2.42 3khfB1 MET 1017 HE3 0.01 0.01 0.00 -0.04 2.10 2.08 3khfB1 ASP 1018 H -0.01 0.11 -0.33 -0.55 8.40 7.62 3khfB1 ASP 1018 HA -0.04 0.07 0.51 -0.75 4.63 4.41 3khfB1 ASP 1018 HB2 -0.01 0.08 0.07 -0.04 2.71 2.80 3khfB1 ASP 1018 HB3 -0.03 0.05 -0.03 -0.04 2.70 2.66 3khfB1 VAL 1019 H -0.11 0.44 -0.24 -0.55 8.24 7.78 3khfB1 VAL 1019 HA -0.14 0.08 0.47 -0.75 4.13 3.78 3khfB1 VAL 1019 HB -0.43 0.06 0.03 -0.04 2.12 1.74 3khfB1 VAL 1019 HG13 -0.36 -0.02 -0.19 -0.04 0.97 0.37 3khfB1 VAL 1019 HG23 -0.39 0.02 -0.14 -0.04 0.95 0.40 3khfB1 VAL 1020 H -0.25 0.56 -0.06 -0.55 8.24 7.94 3khfB1 VAL 1020 HA -0.14 0.03 0.44 -0.75 4.13 3.71 3khfB1 VAL 1020 HB -0.18 0.06 0.15 -0.04 2.12 2.11 3khfB1 VAL 1020 HG13 -0.08 0.00 -0.09 -0.04 0.97 0.76 3khfB1 VAL 1020 HG23 -0.41 0.03 0.01 -0.04 0.95 0.54 3khfB1 GLU 1021 H -0.08 0.58 -0.13 -0.55 8.60 8.42 3khfB1 GLU 1021 HA -0.04 0.00 0.47 -0.75 4.29 3.97 3khfB1 GLU 1021 HB2 -0.04 0.00 0.13 -0.04 2.09 2.14 3khfB1 GLU 1021 HB3 -0.03 0.00 0.03 -0.04 1.99 1.95 3khfB1 GLU 1021 HG2 -0.03 0.00 0.02 -0.04 2.34 2.29 3khfB1 GLU 1021 HG3 -0.05 0.13 0.09 -0.04 2.34 2.48 3khfB1 LEU 1022 H -0.06 0.51 -0.24 -0.55 8.37 8.03 3khfB1 LEU 1022 HA -0.03 0.04 0.40 -0.75 4.35 4.01 3khfB1 LEU 1022 HB2 -0.04 0.02 0.10 -0.04 1.64 1.68 3khfB1 LEU 1022 HB3 -0.06 0.08 0.18 -0.04 1.64 1.79 3khfB1 LEU 1022 HG -0.03 -0.04 -0.33 -0.04 1.64 1.20 3khfB1 LEU 1022 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 3khfB1 LEU 1022 HD23 -0.04 -0.00 -0.07 -0.04 0.89 0.73 3khfB1 LEU 1023 H -0.05 0.54 -0.17 -0.55 8.37 8.14 3khfB1 LEU 1023 HA -0.03 0.00 0.45 -0.75 4.35 4.02 3khfB1 LEU 1023 HB2 -0.04 0.01 0.09 -0.04 1.64 1.65 3khfB1 LEU 1023 HB3 -0.04 0.10 0.14 -0.04 1.64 1.80 3khfB1 LEU 1023 HG -0.07 -0.02 0.00 -0.04 1.64 1.51 3khfB1 LEU 1023 HD13 -0.01 -0.03 -0.07 -0.04 0.93 0.78 3khfB1 LEU 1023 HD23 0.07 -0.00 -0.21 -0.04 0.89 0.70 3khfB1 LEU 1024 H -0.02 0.43 -0.18 -0.55 8.37 8.06 3khfB1 LEU 1024 HA 0.05 0.09 0.29 -0.75 4.35 4.03 3khfB1 LEU 1024 HB2 -0.01 0.02 0.11 -0.04 1.64 1.72 3khfB1 LEU 1024 HB3 0.01 -0.03 0.08 -0.04 1.64 1.65 3khfB1 LEU 1024 HG -0.01 0.09 0.07 -0.04 1.64 1.75 3khfB1 LEU 1024 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.79 3khfB1 LEU 1024 HD23 0.04 -0.01 -0.00 -0.04 0.89 0.88 3khfB1 LYS 1025 H -0.01 0.34 -0.40 -0.55 8.42 7.81 3khfB1 LYS 1025 HA 0.00 0.01 0.17 -0.75 4.32 3.74 3khfB1 LYS 1025 HB2 -0.00 -0.07 0.12 -0.04 1.87 1.87 3khfB1 LYS 1025 HB3 -0.01 0.14 0.13 -0.04 1.79 2.01 3khfB1 LYS 1025 HG2 -0.01 0.25 0.08 -0.04 1.46 1.74 3khfB1 LYS 1025 HG3 -0.00 -0.03 -0.23 -0.04 1.46 1.16 3khfB1 LYS 1025 HD2 -0.01 -0.06 -0.00 -0.04 1.69 1.58 3khfB1 LYS 1025 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.57 3khfB1 LYS 1025 HE2 -0.01 0.08 0.04 -0.04 2.99 3.06 3khfB1 LYS 1025 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 3khfB1 SER 1026 H 0.01 0.25 -0.37 -0.55 8.46 7.80 3khfB1 SER 1026 HA 0.00 0.09 0.67 -0.75 4.49 4.50 3khfB1 SER 1026 HB2 -0.01 -0.06 0.19 -0.04 3.95 4.03 3khfB1 SER 1026 HB3 -0.01 -0.08 0.13 -0.04 3.93 3.93 3khfB1 GLY 1027 H 0.03 0.49 -0.22 -0.55 8.43 8.17 3khfB1 GLY 1027 HA2 0.02 0.02 0.30 -0.51 4.01 3.84 3khfB1 GLY 1027 HA3 0.02 0.04 0.60 -0.51 4.01 4.16 3khfB1 ASN 1028 H 0.03 0.17 0.20 -0.55 8.53 8.38 3khfB1 ASN 1028 HA 0.03 0.19 0.79 -0.75 4.76 5.01 3khfB1 ASN 1028 HB2 0.04 0.03 0.12 -0.04 2.88 3.03 3khfB1 ASN 1028 HB3 -0.00 -0.06 0.19 -0.04 2.79 2.88 3khfB1 ASN 1028 HD21 -0.01 0.02 -0.09 -0.04 7.03 6.90 3khfB1 ASN 1028 HD22 -0.04 0.06 -0.10 -0.04 7.74 7.63 3khfB1 LYS 1029 H 0.04 0.37 -0.13 -0.55 8.42 8.14 3khfB1 LYS 1029 HA 0.12 0.20 0.68 -0.75 4.32 4.56 3khfB1 LYS 1029 HB2 -0.46 0.02 -0.02 -0.04 1.87 1.37 3khfB1 LYS 1029 HB3 -0.69 -0.02 -0.01 -0.04 1.79 1.04 3khfB1 LYS 1029 HG2 -0.08 -0.04 0.00 -0.04 1.46 1.30 3khfB1 LYS 1029 HG3 -0.10 0.02 -0.22 -0.04 1.46 1.12 3khfB1 LYS 1029 HD2 -0.17 -0.01 -0.11 -0.04 1.69 1.37 3khfB1 LYS 1029 HD3 -0.17 -0.02 -0.07 -0.04 1.68 1.38 3khfB1 LYS 1029 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.91 3khfB1 LYS 1029 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.92 3khfB1 ILE 1030 H -0.06 0.58 0.31 -0.55 8.25 8.53 3khfB1 ILE 1030 HA -0.06 0.17 0.79 -0.75 4.18 4.32 3khfB1 ILE 1030 HB -0.14 0.05 0.09 -0.04 1.89 1.85 3khfB1 ILE 1030 HG12 -0.59 0.06 -0.02 -0.04 1.49 0.90 3khfB1 ILE 1030 HG13 -0.20 -0.05 -0.28 -0.04 1.21 0.64 3khfB1 ILE 1030 HG23 -0.18 0.00 -0.15 -0.04 0.93 0.56 3khfB1 ILE 1030 HD13 -0.38 -0.01 -0.14 -0.04 0.88 0.31 3khfB1 SER 1031 H -0.05 0.12 0.24 -0.55 8.46 8.22 3khfB1 SER 1031 HA -0.04 0.46 0.84 -0.75 4.49 4.99 3khfB1 SER 1031 HB2 -0.02 0.07 -0.00 -0.04 3.95 3.95 3khfB1 SER 1031 HB3 -0.02 0.05 0.03 -0.04 3.93 3.94 3khfB1 LEU 1032 H -0.03 0.59 0.31 -0.55 8.37 8.69 3khfB1 LEU 1032 HA 0.01 0.05 0.39 -0.75 4.35 4.04 3khfB1 LEU 1032 HB2 -0.00 0.16 0.31 -0.04 1.64 2.07 3khfB1 LEU 1032 HB3 -0.04 0.01 -0.07 -0.04 1.64 1.50 3khfB1 LEU 1032 HG -0.06 0.02 -0.35 -0.04 1.64 1.21 3khfB1 LEU 1032 HD13 -0.16 -0.02 -0.15 -0.04 0.93 0.56 3khfB1 LEU 1032 HD23 -0.11 0.01 -0.13 -0.04 0.89 0.62 3khfB1 ARG 1033 H 0.06 0.59 0.28 -0.55 8.46 8.84 3khfB1 ARG 1033 HA 0.00 0.27 0.78 -0.75 4.34 4.65 3khfB1 ARG 1033 HB2 0.19 -0.21 0.09 -0.04 1.90 1.94 3khfB1 ARG 1033 HB3 0.07 0.15 -0.04 -0.04 1.80 1.94 3khfB1 ARG 1033 HG2 -0.04 0.20 -0.24 -0.04 1.67 1.56 3khfB1 ARG 1033 HG3 -0.03 -0.18 -0.31 -0.04 1.67 1.10 3khfB1 ARG 1033 HD2 -0.18 0.02 -0.06 -0.04 3.22 2.96 3khfB1 ARG 1033 HD3 -0.45 -0.14 -0.13 -0.04 3.22 2.46 3khfB1 THR 1034 H -0.00 0.40 0.12 -0.55 8.28 8.25 3khfB1 THR 1034 HA 0.01 0.15 1.04 -0.75 4.39 4.84 3khfB1 THR 1034 HB -0.03 0.03 -0.00 -0.04 4.32 4.28 3khfB1 THR 1034 HG23 -0.06 -0.05 -0.28 -0.04 1.22 0.79 3khfB1 THR 1035 H -0.01 0.36 0.28 -0.55 8.28 8.37 3khfB1 THR 1035 HA 0.00 0.10 0.65 -0.75 4.39 4.38 3khfB1 THR 1035 HB -0.01 -0.02 0.10 -0.04 4.32 4.36 3khfB1 THR 1035 HG23 -0.00 0.02 0.08 -0.04 1.22 1.27 3khfB1 ALA 1036 H -0.01 0.04 0.20 -0.55 8.40 8.08 3khfB1 ALA 1036 HA -0.02 0.22 0.51 -0.75 4.34 4.30 3khfB1 ALA 1036 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 3khfB1 LEU 1037 H -0.01 -0.01 0.07 -0.55 8.37 7.87 3khfB1 LEU 1037 HA -0.01 0.06 0.48 -0.75 4.35 4.13 3khfB1 LEU 1037 HB2 -0.01 -0.06 0.13 -0.04 1.64 1.65 3khfB1 LEU 1037 HB3 -0.01 0.10 -0.02 -0.04 1.64 1.67 3khfB1 LEU 1037 HG -0.01 -0.06 0.04 -0.04 1.64 1.58 3khfB1 LEU 1037 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 3khfB1 LEU 1037 HD23 -0.01 0.02 0.01 -0.04 0.89 0.87 3khfB1 GLU 1038 H -0.02 0.11 0.17 -0.55 8.60 8.32 3khfB1 GLU 1038 HA -0.03 0.05 0.25 -0.75 4.29 3.81 3khfB1 GLU 1038 HB2 -0.02 0.06 0.10 -0.04 2.09 2.18 3khfB1 GLU 1038 HB3 -0.02 -0.06 0.03 -0.04 1.99 1.89 3khfB1 GLU 1038 HG2 -0.04 0.02 -0.40 -0.04 2.34 1.89 3khfB1 GLU 1038 HG3 -0.04 0.05 -0.08 -0.04 2.34 2.23 3khfB1 ASN 1039 H -0.04 0.19 0.02 -0.55 8.53 8.15 3khfB1 ASN 1039 HA -0.02 0.08 0.76 -0.75 4.76 4.81 3khfB1 ASN 1039 HB2 -0.04 0.00 0.21 -0.04 2.88 3.01 3khfB1 ASN 1039 HB3 -0.03 -0.01 0.10 -0.04 2.79 2.81 3khfB1 ASN 1039 HD21 -0.02 -0.16 0.05 -0.04 7.03 6.85 3khfB1 ASN 1039 HD22 -0.03 0.54 0.09 -0.04 7.74 8.30 3khfB1 THR 1040 H -0.03 0.15 -0.01 -0.55 8.28 7.84 3khfB1 THR 1040 HA -0.05 0.13 0.43 -0.75 4.39 4.15 3khfB1 THR 1040 HB -0.03 -0.02 0.09 -0.04 4.32 4.32 3khfB1 THR 1040 HG23 -0.03 0.02 -0.10 -0.04 1.22 1.08 3khfB1 GLU 1041 H -0.04 0.12 0.15 -0.55 8.60 8.28 3khfB1 GLU 1041 HA -0.05 0.14 0.63 -0.75 4.29 4.25 3khfB1 GLU 1041 HB2 -0.08 0.04 0.01 -0.04 2.09 2.02 3khfB1 GLU 1041 HB3 -0.05 -0.03 0.07 -0.04 1.99 1.94 3khfB1 GLU 1041 HG2 -0.04 -0.00 -0.25 -0.04 2.34 2.00 3khfB1 GLU 1041 HG3 -0.07 0.02 -0.02 -0.04 2.34 2.24 3khfB1 THR 1042 H -0.02 0.25 0.16 -0.55 8.28 8.12 3khfB1 THR 1042 HA -0.02 0.14 0.77 -0.75 4.39 4.53 3khfB1 THR 1042 HB -0.01 -0.03 0.02 -0.04 4.32 4.26 3khfB1 THR 1042 HG23 -0.01 0.02 -0.12 -0.04 1.22 1.07 3khfB1 SER 1043 H -0.01 0.16 0.10 -0.55 8.46 8.17 3khfB1 SER 1043 HA -0.00 0.10 0.79 -0.75 4.49 4.63 3khfB1 SER 1043 HB2 -0.01 -0.01 0.11 -0.04 3.95 4.00 3khfB1 SER 1043 HB3 -0.00 0.06 -0.04 -0.04 3.93 3.91 3khfB1 VAL 1044 H 0.00 0.22 0.06 -0.55 8.24 7.97 3khfB1 VAL 1044 HA 0.00 0.24 0.66 -0.75 4.13 4.27 3khfB1 VAL 1044 HB 0.00 0.03 0.02 -0.04 2.12 2.13 3khfB1 VAL 1044 HG13 -0.00 0.01 -0.33 -0.04 0.97 0.62 3khfB1 VAL 1044 HG23 0.01 0.01 0.02 -0.04 0.95 0.95