============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 19 0.900 -6.001 8.618 1.470 -99.200 -91.000 TYR 32 0.840 -2.278 -0.782 0.444 -99.200 -91.000 HIS 38 0.900 -16.742 -1.058 -0.590 -99.200 -91.000 HIS 43 0.900 -1.166 -3.580 9.128 -99.200 -91.000 HIS 56 0.900 8.716 -6.267 -1.239 -99.200 -91.000 TRP 57 1.040 5.270 0.557 -1.169 -99.200 -91.000 TRP6 57 1.020 5.506 2.339 0.358 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ppqA7 GLU 957 HA 0.00 0.01 0.17 -0.75 4.29 3.71 1ppqA7 GLU 957 HB2 0.01 0.03 0.00 -0.04 2.09 2.09 1ppqA7 GLU 957 HB3 0.00 0.01 0.04 -0.04 1.99 2.00 1ppqA7 GLU 957 HG2 0.00 -0.04 0.01 -0.04 2.34 2.27 1ppqA7 GLU 957 HG3 0.00 0.03 -0.21 -0.04 2.34 2.13 1ppqA7 ALA 958 H -0.00 0.22 0.09 -0.55 8.40 8.16 1ppqA7 ALA 958 HA -0.01 0.08 0.52 -0.75 4.34 4.18 1ppqA7 ALA 958 HB3 0.00 0.04 0.00 -0.04 1.41 1.41 1ppqA7 GLU 959 H -0.01 0.18 0.07 -0.55 8.60 8.30 1ppqA7 GLU 959 HA -0.01 0.29 0.77 -0.75 4.29 4.59 1ppqA7 GLU 959 HB2 -0.00 0.03 0.21 -0.04 2.09 2.28 1ppqA7 GLU 959 HB3 -0.00 0.01 0.07 -0.04 1.99 2.03 1ppqA7 GLU 959 HG2 -0.00 0.00 0.06 -0.04 2.34 2.36 1ppqA7 GLU 959 HG3 -0.01 0.01 -0.13 -0.04 2.34 2.18 1ppqA7 ALA 960 H -0.02 -0.02 -0.51 -0.55 8.40 7.30 1ppqA7 ALA 960 HA -0.02 0.24 0.86 -0.75 4.34 4.67 1ppqA7 ALA 960 HB3 -0.01 -0.00 -0.03 -0.04 1.41 1.32 1ppqA7 LYS 961 H -0.03 0.16 -0.05 -0.55 8.42 7.94 1ppqA7 LYS 961 HA -0.06 0.03 0.43 -0.75 4.32 3.98 1ppqA7 LYS 961 HB2 -0.04 0.21 -0.08 -0.04 1.87 1.92 1ppqA7 LYS 961 HB3 -0.04 -0.01 0.01 -0.04 1.79 1.71 1ppqA7 LYS 961 HG2 -0.07 -0.09 -0.19 -0.04 1.46 1.06 1ppqA7 LYS 961 HG3 -0.08 -0.01 0.01 -0.04 1.46 1.33 1ppqA7 LYS 961 HD2 -0.06 -0.05 0.03 -0.04 1.69 1.57 1ppqA7 LYS 961 HD3 -0.05 0.07 0.00 -0.04 1.68 1.66 1ppqA7 LYS 961 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.91 1ppqA7 LYS 961 HE3 -0.04 -0.05 0.01 -0.04 2.99 2.87 1ppqA7 SER 962 H -0.09 0.19 0.02 -0.55 8.46 8.03 1ppqA7 SER 962 HA -0.09 -0.05 0.47 -0.75 4.49 4.07 1ppqA7 SER 962 HB2 -0.02 0.09 0.02 -0.04 3.95 3.99 1ppqA7 SER 962 HB3 -0.03 0.21 0.09 -0.04 3.93 4.16 1ppqA7 CYS 963 H -0.16 0.27 0.23 -0.55 8.50 8.28 1ppqA7 CYS 963 HA -0.15 0.48 0.91 -0.75 4.58 5.07 1ppqA7 CYS 963 HB2 -0.67 0.32 0.14 -0.04 2.97 2.72 1ppqA7 CYS 963 HB3 -0.81 -0.11 -0.03 -0.04 2.97 1.97 1ppqA7 LYS 964 H 0.08 0.21 0.17 -0.55 8.42 8.33 1ppqA7 LYS 964 HA 0.10 0.12 0.42 -0.75 4.32 4.21 1ppqA7 LYS 964 HB2 0.08 0.02 0.19 -0.04 1.87 2.12 1ppqA7 LYS 964 HB3 0.06 0.01 0.09 -0.04 1.79 1.91 1ppqA7 LYS 964 HG2 0.13 -0.07 0.10 -0.04 1.46 1.58 1ppqA7 LYS 964 HG3 0.16 0.15 -0.11 -0.04 1.46 1.61 1ppqA7 LYS 964 HD2 0.05 -0.01 0.02 -0.04 1.69 1.72 1ppqA7 LYS 964 HD3 0.07 -0.02 -0.00 -0.04 1.68 1.69 1ppqA7 LYS 964 HE2 0.07 0.04 0.02 -0.04 2.99 3.08 1ppqA7 LYS 964 HE3 0.05 -0.00 0.05 -0.04 2.99 3.05 1ppqA7 THR 965 H 0.51 -0.05 -0.87 -0.55 8.28 7.33 1ppqA7 THR 965 HA 0.53 -0.03 0.27 -0.75 4.39 4.40 1ppqA7 THR 965 HB 0.06 -0.00 -0.03 -0.04 4.32 4.31 1ppqA7 THR 965 HG23 0.17 -0.02 -0.20 -0.04 1.22 1.12 1ppqA7 PRO 966 HA 0.10 0.13 0.46 -0.51 4.44 4.62 1ppqA7 PRO 966 HB2 0.10 0.11 -0.12 -0.04 2.28 2.33 1ppqA7 PRO 966 HB3 -0.05 0.01 -0.02 -0.04 2.02 1.92 1ppqA7 PRO 966 HG2 -0.41 0.01 -0.04 -0.04 2.03 1.55 1ppqA7 PRO 966 HG3 -0.92 -0.02 -0.09 -0.04 2.03 0.96 1ppqA7 PRO 966 HD2 -0.36 0.09 0.11 -0.04 3.68 3.47 1ppqA7 PRO 966 HD3 -1.34 0.03 0.06 -0.04 3.65 2.35 1ppqA7 PRO 967 HA 0.02 0.03 0.40 -0.51 4.44 4.39 1ppqA7 PRO 967 HB2 0.02 0.07 -0.10 -0.04 2.28 2.22 1ppqA7 PRO 967 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 1ppqA7 PRO 967 HG2 0.04 0.01 0.05 -0.04 2.03 2.09 1ppqA7 PRO 967 HG3 0.04 0.04 0.07 -0.04 2.03 2.13 1ppqA7 PRO 967 HD2 0.10 0.03 0.20 -0.04 3.68 3.97 1ppqA7 PRO 967 HD3 0.08 0.22 0.20 -0.04 3.65 4.11 1ppqA7 ASP 968 H -0.00 0.09 0.13 -0.55 8.40 8.07 1ppqA7 ASP 968 HA -0.00 -0.02 0.37 -0.75 4.63 4.22 1ppqA7 ASP 968 HB2 -0.02 -0.05 0.18 -0.04 2.71 2.79 1ppqA7 ASP 968 HB3 -0.03 0.16 0.09 -0.04 2.70 2.88 1ppqA7 PRO 969 HA -0.01 0.08 0.35 -0.51 4.44 4.35 1ppqA7 PRO 969 HB2 -0.02 0.03 -0.02 -0.04 2.28 2.23 1ppqA7 PRO 969 HB3 -0.02 0.22 0.06 -0.04 2.02 2.24 1ppqA7 PRO 969 HG2 0.03 -0.19 -0.12 -0.04 2.03 1.71 1ppqA7 PRO 969 HG3 0.14 0.01 -0.03 -0.04 2.03 2.10 1ppqA7 PRO 969 HD2 0.03 -0.11 0.06 -0.04 3.68 3.63 1ppqA7 PRO 969 HD3 0.13 0.33 0.16 -0.04 3.65 4.23 1ppqA7 VAL 970 H -0.02 0.11 0.15 -0.55 8.24 7.93 1ppqA7 VAL 970 HA -0.03 0.08 0.49 -0.75 4.13 3.92 1ppqA7 VAL 970 HB -0.02 0.04 0.15 -0.04 2.12 2.25 1ppqA7 VAL 970 HG13 -0.02 0.01 0.09 -0.04 0.97 1.01 1ppqA7 VAL 970 HG23 -0.03 0.02 -0.03 -0.04 0.95 0.87 1ppqA7 ASN 971 H -0.05 0.17 0.21 -0.55 8.53 8.31 1ppqA7 ASN 971 HA -0.08 0.03 0.34 -0.75 4.76 4.30 1ppqA7 ASN 971 HB2 -0.22 0.19 -0.08 -0.04 2.88 2.73 1ppqA7 ASN 971 HB3 -0.28 -0.01 0.19 -0.04 2.79 2.64 1ppqA7 ASN 971 HD21 -0.13 0.09 -0.09 -0.04 7.03 6.86 1ppqA7 ASN 971 HD22 -0.02 -0.01 -0.04 -0.04 7.74 7.63 1ppqA7 GLY 972 H -0.05 0.39 -0.62 -0.55 8.43 7.59 1ppqA7 GLY 972 HA2 -0.05 0.07 0.89 -0.51 4.01 4.41 1ppqA7 GLY 972 HA3 -0.02 -0.01 0.10 -0.51 4.01 3.56 1ppqA7 MET 973 H -0.05 0.01 0.03 -0.55 8.47 7.91 1ppqA7 MET 973 HA -0.09 0.11 0.70 -0.75 4.52 4.50 1ppqA7 MET 973 HB2 -0.15 0.09 0.05 -0.04 2.15 2.10 1ppqA7 MET 973 HB3 -0.08 0.09 -0.11 -0.04 2.03 1.88 1ppqA7 MET 973 HG2 -0.08 -0.09 -0.13 -0.04 2.63 2.29 1ppqA7 MET 973 HG3 -0.20 0.02 0.12 -0.04 2.56 2.46 1ppqA7 MET 973 HE3 -0.02 -0.00 -0.04 -0.04 2.10 1.99 1ppqA7 VAL 974 H -0.11 0.14 0.08 -0.55 8.24 7.80 1ppqA7 VAL 974 HA -0.12 0.05 0.50 -0.75 4.13 3.80 1ppqA7 VAL 974 HB -0.33 -0.01 -0.01 -0.04 2.12 1.73 1ppqA7 VAL 974 HG13 -0.21 -0.01 -0.06 -0.04 0.97 0.64 1ppqA7 VAL 974 HG23 -0.18 0.00 -0.14 -0.04 0.95 0.59 1ppqA7 HIS 975 H -0.06 0.38 0.23 -0.55 8.41 8.41 1ppqA7 HIS 975 HA -0.08 0.22 0.93 -0.75 4.63 4.96 1ppqA7 HIS 975 HB2 -0.09 -0.07 0.23 -0.04 3.26 3.29 1ppqA7 HIS 975 HB3 -0.06 0.04 0.02 -0.04 3.20 3.16 1ppqA7 HIS 975 HD2 -0.07 -0.01 -0.10 -0.04 6.97 6.74 1ppqA7 HIS 975 HE1 -0.03 -0.03 -0.02 -0.04 7.75 7.63 1ppqA7 VAL 976 H -0.07 0.25 -0.03 -0.55 8.24 7.83 1ppqA7 VAL 976 HA -0.07 -0.03 0.50 -0.75 4.13 3.78 1ppqA7 VAL 976 HB -0.03 0.05 0.06 -0.04 2.12 2.16 1ppqA7 VAL 976 HG13 0.01 0.02 -0.30 -0.04 0.97 0.65 1ppqA7 VAL 976 HG23 -0.07 0.01 -0.07 -0.04 0.95 0.78 1ppqA7 ILE 977 H -0.01 0.10 0.22 -0.55 8.25 8.01 1ppqA7 ILE 977 HA 0.01 0.12 0.38 -0.75 4.18 3.93 1ppqA7 ILE 977 HB 0.03 -0.22 0.18 -0.04 1.89 1.84 1ppqA7 ILE 977 HG12 -0.01 -0.02 0.09 -0.04 1.49 1.51 1ppqA7 ILE 977 HG13 0.01 0.03 0.02 -0.04 1.21 1.23 1ppqA7 ILE 977 HG23 0.01 0.01 -0.07 -0.04 0.93 0.85 1ppqA7 ILE 977 HD13 -0.01 0.01 0.04 -0.04 0.88 0.88 1ppqA7 THR 978 H 0.03 -0.12 0.10 -0.55 8.28 7.75 1ppqA7 THR 978 HA 0.02 0.20 0.55 -0.75 4.39 4.41 1ppqA7 THR 978 HB 0.03 -0.08 -0.05 -0.04 4.32 4.17 1ppqA7 THR 978 HG23 0.02 -0.00 -0.02 -0.04 1.22 1.17 1ppqA7 ASP 979 H 0.06 -0.07 0.18 -0.55 8.40 8.02 1ppqA7 ASP 979 HA 0.06 0.27 0.70 -0.75 4.63 4.90 1ppqA7 ASP 979 HB2 0.05 -0.01 -0.02 -0.04 2.71 2.69 1ppqA7 ASP 979 HB3 0.05 -0.16 0.17 -0.04 2.70 2.72 1ppqA7 ILE 980 H 0.09 0.17 0.12 -0.55 8.25 8.08 1ppqA7 ILE 980 HA 0.50 0.16 0.75 -0.75 4.18 4.83 1ppqA7 ILE 980 HB 0.40 0.02 0.22 -0.04 1.89 2.48 1ppqA7 ILE 980 HG12 0.13 0.08 -0.07 -0.04 1.49 1.59 1ppqA7 ILE 980 HG13 0.11 -0.13 -0.14 -0.04 1.21 1.01 1ppqA7 ILE 980 HG23 0.26 0.02 -0.11 -0.04 0.93 1.05 1ppqA7 ILE 980 HD13 0.07 0.05 -0.06 -0.04 0.88 0.89 1ppqA7 GLN 981 H 0.05 0.03 0.04 -0.55 8.47 8.05 1ppqA7 GLN 981 HA -0.16 0.10 0.90 -0.75 4.36 4.43 1ppqA7 GLN 981 HB2 -0.02 0.06 0.04 -0.04 2.15 2.18 1ppqA7 GLN 981 HB3 -0.06 -0.05 0.13 -0.04 2.02 1.99 1ppqA7 GLN 981 HG2 -0.04 0.04 0.04 -0.04 2.40 2.40 1ppqA7 GLN 981 HG3 0.00 -0.16 -0.07 -0.04 2.39 2.11 1ppqA7 GLN 981 HE21 -0.01 -0.00 0.04 -0.04 6.97 6.96 1ppqA7 GLN 981 HE22 -0.01 0.04 0.09 -0.04 7.69 7.76 1ppqA7 VAL 982 H -0.12 0.11 0.06 -0.55 8.24 7.75 1ppqA7 VAL 982 HA -0.15 0.18 0.57 -0.75 4.13 3.97 1ppqA7 VAL 982 HB -0.07 -0.01 0.12 -0.04 2.12 2.11 1ppqA7 VAL 982 HG13 -0.06 0.04 -0.02 -0.04 0.97 0.88 1ppqA7 VAL 982 HG23 -0.14 0.07 -0.01 -0.04 0.95 0.83 1ppqA7 GLY 983 H -0.03 0.20 0.20 -0.55 8.43 8.25 1ppqA7 GLY 983 HA2 0.01 0.02 0.35 -0.51 4.01 3.87 1ppqA7 GLY 983 HA3 0.00 0.21 0.83 -0.51 4.01 4.54 1ppqA7 SER 984 H 0.03 0.35 -0.13 -0.55 8.46 8.17 1ppqA7 SER 984 HA 0.08 0.16 0.86 -0.75 4.49 4.83 1ppqA7 SER 984 HB2 0.15 -0.04 -0.04 -0.04 3.95 3.98 1ppqA7 SER 984 HB3 0.09 -0.05 -0.13 -0.04 3.93 3.80 1ppqA7 ARG 985 H 0.08 0.20 0.13 -0.55 8.46 8.31 1ppqA7 ARG 985 HA 0.21 0.21 1.08 -0.75 4.34 5.09 1ppqA7 ARG 985 HB2 0.08 -0.03 -0.03 -0.04 1.90 1.88 1ppqA7 ARG 985 HB3 0.04 -0.02 0.23 -0.04 1.80 2.01 1ppqA7 ARG 985 HG2 0.01 0.04 -0.08 -0.04 1.67 1.60 1ppqA7 ARG 985 HG3 0.07 0.15 0.10 -0.04 1.67 1.95 1ppqA7 ARG 985 HD2 0.02 -0.00 -0.01 -0.04 3.22 3.18 1ppqA7 ARG 985 HD3 0.04 -0.04 -0.00 -0.04 3.22 3.18 1ppqA7 ILE 986 H -0.04 0.12 0.06 -0.55 8.25 7.84 1ppqA7 ILE 986 HA -0.11 0.24 0.86 -0.75 4.18 4.43 1ppqA7 ILE 986 HB -0.31 -0.01 0.04 -0.04 1.89 1.58 1ppqA7 ILE 986 HG12 -1.07 -0.03 -0.01 -0.04 1.49 0.34 1ppqA7 ILE 986 HG13 -0.80 -0.02 -0.30 -0.04 1.21 0.05 1ppqA7 ILE 986 HG23 -0.11 -0.04 0.07 -0.04 0.93 0.82 1ppqA7 ILE 986 HD13 -1.00 0.00 -0.09 -0.04 0.88 -0.25 1ppqA7 THR 987 H -0.18 0.21 0.23 -0.55 8.28 8.00 1ppqA7 THR 987 HA -0.21 0.05 0.82 -0.75 4.39 4.30 1ppqA7 THR 987 HB -0.05 0.33 0.13 -0.04 4.32 4.70 1ppqA7 THR 987 HG23 -0.08 -0.02 -0.13 -0.04 1.22 0.95 1ppqA7 TYR 988 H 0.04 0.18 -0.19 -0.55 8.29 7.78 1ppqA7 TYR 988 HA -0.04 0.00 0.66 -0.75 4.56 4.42 1ppqA7 TYR 988 HB2 -0.03 -0.09 0.06 -0.04 3.06 2.96 1ppqA7 TYR 988 HB3 -0.03 0.05 -0.09 -0.04 2.98 2.87 1ppqA7 TYR 988 HD2 -0.06 -0.08 -0.14 -0.04 7.15 6.84 1ppqA7 TYR 988 HE2 -0.06 0.06 -0.23 -0.04 6.85 6.58 1ppqA7 SER 989 H 0.08 0.01 -0.08 -0.55 8.46 7.92 1ppqA7 SER 989 HA 0.13 0.15 0.37 -0.75 4.49 4.40 1ppqA7 SER 989 HB2 0.16 0.15 0.01 -0.04 3.95 4.23 1ppqA7 SER 989 HB3 0.01 -0.43 0.05 -0.04 3.93 3.52 1ppqA7 CYS 990 H 0.03 -0.22 -0.02 -0.55 8.50 7.75 1ppqA7 CYS 990 HA -0.03 -0.01 0.27 -0.75 4.58 4.06 1ppqA7 CYS 990 HB2 0.05 0.24 -0.18 -0.04 2.97 3.04 1ppqA7 CYS 990 HB3 0.04 0.11 -0.15 -0.04 2.97 2.93 1ppqA7 THR 991 H -0.12 0.46 0.18 -0.55 8.28 8.25 1ppqA7 THR 991 HA -0.00 -0.06 0.31 -0.75 4.39 3.89 1ppqA7 THR 991 HB -0.09 0.03 0.16 -0.04 4.32 4.38 1ppqA7 THR 991 HG23 -0.43 0.01 0.01 -0.04 1.22 0.77 1ppqA7 THR 992 H 0.04 0.03 0.16 -0.55 8.28 7.96 1ppqA7 THR 992 HA 0.07 0.06 0.42 -0.75 4.39 4.19 1ppqA7 THR 992 HB 0.05 -0.02 0.13 -0.04 4.32 4.44 1ppqA7 THR 992 HG23 0.03 0.00 -0.05 -0.04 1.22 1.16 1ppqA7 GLY 993 H 0.07 0.12 0.23 -0.55 8.43 8.31 1ppqA7 GLY 993 HA2 -0.02 -0.04 0.34 -0.51 4.01 3.78 1ppqA7 GLY 993 HA3 0.00 0.19 0.87 -0.51 4.01 4.56 1ppqA7 HIS 994 H 0.16 0.19 0.13 -0.55 8.41 8.34 1ppqA7 HIS 994 HA 0.00 0.29 0.99 -0.75 4.63 5.16 1ppqA7 HIS 994 HB2 0.01 0.10 -0.13 -0.04 3.26 3.19 1ppqA7 HIS 994 HB3 0.00 -0.13 -0.31 -0.04 3.20 2.72 1ppqA7 HIS 994 HD2 -0.00 0.12 -0.35 -0.04 6.97 6.69 1ppqA7 HIS 994 HE1 0.00 -0.02 -0.14 -0.04 7.75 7.54 1ppqA7 ARG 995 H 0.06 0.40 0.24 -0.55 8.46 8.61 1ppqA7 ARG 995 HA 0.04 0.22 0.83 -0.75 4.34 4.68 1ppqA7 ARG 995 HB2 0.02 -0.05 0.02 -0.04 1.90 1.84 1ppqA7 ARG 995 HB3 0.02 -0.00 0.09 -0.04 1.80 1.87 1ppqA7 ARG 995 HG2 -0.00 0.01 -0.10 -0.04 1.67 1.54 1ppqA7 ARG 995 HG3 0.00 -0.01 -0.03 -0.04 1.67 1.59 1ppqA7 ARG 995 HD2 0.02 0.12 -0.18 -0.04 3.22 3.13 1ppqA7 ARG 995 HD3 0.00 -0.00 -0.10 -0.04 3.22 3.08 1ppqA7 LEU 996 H 0.03 0.17 0.14 -0.55 8.37 8.16 1ppqA7 LEU 996 HA 0.01 0.32 0.83 -0.75 4.35 4.75 1ppqA7 LEU 996 HB2 0.03 0.08 0.10 -0.04 1.64 1.80 1ppqA7 LEU 996 HB3 0.01 -0.28 -0.05 -0.04 1.64 1.28 1ppqA7 LEU 996 HG 0.05 -0.07 0.01 -0.04 1.64 1.59 1ppqA7 LEU 996 HD13 -0.02 0.00 -0.16 -0.04 0.93 0.72 1ppqA7 LEU 996 HD23 0.04 0.07 -0.27 -0.04 0.89 0.69 1ppqA7 ILE 997 H -0.02 0.63 0.19 -0.55 8.25 8.50 1ppqA7 ILE 997 HA -0.00 0.19 0.76 -0.75 4.18 4.37 1ppqA7 ILE 997 HB -0.03 -0.20 0.26 -0.04 1.89 1.88 1ppqA7 ILE 997 HG12 -0.00 0.18 -0.05 -0.04 1.49 1.58 1ppqA7 ILE 997 HG13 -0.00 -0.01 -0.03 -0.04 1.21 1.12 1ppqA7 ILE 997 HG23 -0.01 0.02 0.10 -0.04 0.93 1.00 1ppqA7 ILE 997 HD13 0.00 0.01 -0.16 -0.04 0.88 0.69 1ppqA7 GLY 998 H 0.01 0.26 -0.86 -0.55 8.43 7.29 1ppqA7 GLY 998 HA2 -0.01 0.18 0.64 -0.51 4.01 4.32 1ppqA7 GLY 998 HA3 -0.05 -0.02 0.28 -0.51 4.01 3.71 1ppqA7 HIS 999 H 0.05 -0.21 0.21 -0.55 8.41 7.92 1ppqA7 HIS 999 HA 0.02 0.18 0.59 -0.75 4.63 4.66 1ppqA7 HIS 999 HB2 0.03 0.11 -0.21 -0.04 3.26 3.15 1ppqA7 HIS 999 HB3 0.07 0.07 0.05 -0.04 3.20 3.35 1ppqA7 HIS 999 HD2 0.03 0.02 0.15 -0.04 6.97 7.12 1ppqA7 HIS 999 HE1 0.04 -0.02 -0.03 -0.04 7.75 7.70 1ppqA7 SER 1000 H 0.07 -0.22 0.21 -0.55 8.46 7.97 1ppqA7 SER 1000 HA 0.17 0.02 0.39 -0.75 4.49 4.31 1ppqA7 SER 1000 HB2 0.03 -0.08 -0.05 -0.04 3.95 3.81 1ppqA7 SER 1000 HB3 -0.03 0.24 0.06 -0.04 3.93 4.15 1ppqA7 SER 1001 H 0.11 0.04 -0.49 -0.55 8.46 7.57 1ppqA7 SER 1001 HA -0.04 0.12 0.74 -0.75 4.49 4.56 1ppqA7 SER 1001 HB2 -0.44 -0.00 -0.09 -0.04 3.95 3.38 1ppqA7 SER 1001 HB3 -0.08 0.02 0.02 -0.04 3.93 3.85 1ppqA7 ALA 1002 H -0.01 0.56 0.26 -0.55 8.40 8.67 1ppqA7 ALA 1002 HA 0.24 0.08 0.80 -0.75 4.34 4.71 1ppqA7 ALA 1002 HB3 0.19 -0.00 -0.11 -0.04 1.41 1.44 1ppqA7 GLU 1003 H 0.35 0.03 0.22 -0.55 8.60 8.65 1ppqA7 GLU 1003 HA 0.37 0.24 0.90 -0.75 4.29 5.05 1ppqA7 GLU 1003 HB2 0.14 0.08 -0.15 -0.04 2.09 2.12 1ppqA7 GLU 1003 HB3 0.11 -0.04 0.06 -0.04 1.99 2.08 1ppqA7 GLU 1003 HG2 0.01 0.04 -0.35 -0.04 2.34 2.00 1ppqA7 GLU 1003 HG3 0.08 0.02 -0.01 -0.04 2.34 2.39 1ppqA7 CYS 1004 H -0.04 0.32 0.12 -0.55 8.50 8.35 1ppqA7 CYS 1004 HA -0.90 0.10 0.33 -0.75 4.58 3.35 1ppqA7 CYS 1004 HB2 -1.87 0.05 -0.14 -0.04 2.97 0.97 1ppqA7 CYS 1004 HB3 -0.47 -0.03 -0.22 -0.04 2.97 2.22 1ppqA7 ILE 1005 H -0.33 0.63 0.39 -0.55 8.25 8.39 1ppqA7 ILE 1005 HA -0.16 0.09 0.91 -0.75 4.18 4.27 1ppqA7 ILE 1005 HB -0.11 0.06 0.02 -0.04 1.89 1.82 1ppqA7 ILE 1005 HG12 -0.15 0.09 0.15 -0.04 1.49 1.54 1ppqA7 ILE 1005 HG13 -0.26 0.01 -0.10 -0.04 1.21 0.82 1ppqA7 ILE 1005 HG23 -0.06 -0.02 -0.27 -0.04 0.93 0.54 1ppqA7 ILE 1005 HD13 -0.06 -0.00 -0.04 -0.04 0.88 0.73 1ppqA7 LEU 1006 H -0.11 0.14 0.15 -0.55 8.37 8.00 1ppqA7 LEU 1006 HA -0.11 0.04 0.65 -0.75 4.35 4.17 1ppqA7 LEU 1006 HB2 -0.06 0.03 0.11 -0.04 1.64 1.68 1ppqA7 LEU 1006 HB3 -0.05 0.01 -0.07 -0.04 1.64 1.49 1ppqA7 LEU 1006 HG -0.09 -0.09 -0.08 -0.04 1.64 1.34 1ppqA7 LEU 1006 HD13 -0.09 -0.03 0.04 -0.04 0.93 0.81 1ppqA7 LEU 1006 HD23 -0.04 0.05 0.02 -0.04 0.89 0.87 1ppqA7 SER 1007 H -0.02 0.47 0.12 -0.55 8.46 8.49 1ppqA7 SER 1007 HA -0.01 0.21 0.87 -0.75 4.49 4.80 1ppqA7 SER 1007 HB2 0.17 0.10 0.18 -0.04 3.95 4.36 1ppqA7 SER 1007 HB3 0.11 -0.02 0.21 -0.04 3.93 4.19 1ppqA7 GLY 1008 H -0.01 0.13 -0.35 -0.55 8.43 7.65 1ppqA7 GLY 1008 HA2 -0.00 0.06 0.29 -0.51 4.01 3.86 1ppqA7 GLY 1008 HA3 0.01 0.21 0.98 -0.51 4.01 4.69 1ppqA7 ASN 1009 H 0.01 0.24 0.02 -0.55 8.53 8.26 1ppqA7 ASN 1009 HA -0.00 0.25 0.85 -0.75 4.76 5.10 1ppqA7 ASN 1009 HB2 0.01 0.01 0.05 -0.04 2.88 2.90 1ppqA7 ASN 1009 HB3 0.00 0.03 0.17 -0.04 2.79 2.94 1ppqA7 ASN 1009 HD21 -0.00 0.03 0.04 -0.04 7.03 7.06 1ppqA7 ASN 1009 HD22 -0.00 -0.01 -0.03 -0.04 7.74 7.66 1ppqA7 THR 1010 H 0.02 0.02 -0.30 -0.55 8.28 7.47 1ppqA7 THR 1010 HA 0.01 0.25 0.70 -0.75 4.39 4.60 1ppqA7 THR 1010 HB 0.06 -0.05 -0.01 -0.04 4.32 4.28 1ppqA7 THR 1010 HG23 0.04 0.01 -0.15 -0.04 1.22 1.09 1ppqA7 ALA 1011 H -0.01 0.31 0.11 -0.55 8.40 8.26 1ppqA7 ALA 1011 HA -0.08 0.06 0.88 -0.75 4.34 4.44 1ppqA7 ALA 1011 HB3 -0.12 0.07 -0.12 -0.04 1.41 1.20 1ppqA7 HIS 1012 H -0.32 0.52 0.30 -0.55 8.41 8.36 1ppqA7 HIS 1012 HA -0.18 0.00 0.75 -0.75 4.63 4.45 1ppqA7 HIS 1012 HB2 0.08 -0.03 0.11 -0.04 3.26 3.38 1ppqA7 HIS 1012 HB3 0.01 0.03 -0.17 -0.04 3.20 3.03 1ppqA7 HIS 1012 HD2 -0.01 0.05 -0.13 -0.04 6.97 6.84 1ppqA7 HIS 1012 HE1 0.04 0.02 -0.07 -0.04 7.75 7.70 1ppqA7 TRP 1013 H 0.36 0.13 0.07 -0.55 7.97 7.98 1ppqA7 TRP 1013 HA 0.00 0.13 0.53 -0.75 4.62 4.53 1ppqA7 TRP 1013 HB2 0.13 0.12 -0.03 -0.04 3.23 3.41 1ppqA7 TRP 1013 HB3 0.09 -0.08 -0.10 -0.04 3.23 3.10 1ppqA7 TRP 1013 HD1 0.08 0.07 -0.17 -0.04 7.22 7.15 1ppqA7 TRP 1013 HE1 0.02 -0.12 -0.06 -0.04 10.20 10.00 1ppqA7 TRP 1013 HE3 0.01 -0.13 -0.49 -0.04 7.59 6.94 1ppqA7 TRP 1013 HZ2 -0.01 0.01 0.05 -0.04 7.44 7.45 1ppqA7 TRP 1013 HZ3 -0.02 0.20 0.04 -0.04 7.13 7.32 1ppqA7 TRP 1013 HH2 -0.02 0.01 -0.07 -0.04 7.19 7.06 1ppqA7 SER 1014 H 0.23 0.19 0.27 -0.55 8.46 8.61 1ppqA7 SER 1014 HA 0.07 0.09 0.28 -0.75 4.49 4.17 1ppqA7 SER 1014 HB2 0.17 -0.22 0.28 -0.04 3.95 4.14 1ppqA7 SER 1014 HB3 0.09 0.04 0.06 -0.04 3.93 4.09 1ppqA7 THR 1015 H 0.23 -0.07 0.10 -0.55 8.28 7.99 1ppqA7 THR 1015 HA 0.11 0.01 0.37 -0.75 4.39 4.13 1ppqA7 THR 1015 HB 0.12 0.01 0.01 -0.04 4.32 4.42 1ppqA7 THR 1015 HG23 0.24 -0.02 0.09 -0.04 1.22 1.49 1ppqA7 LYS 1016 H 0.06 0.04 0.16 -0.55 8.42 8.13 1ppqA7 LYS 1016 HA 0.08 0.14 0.45 -0.75 4.32 4.23 1ppqA7 LYS 1016 HB2 0.01 0.05 0.07 -0.04 1.87 1.96 1ppqA7 LYS 1016 HB3 0.03 -0.01 0.13 -0.04 1.79 1.90 1ppqA7 LYS 1016 HG2 -0.05 0.03 -0.50 -0.04 1.46 0.90 1ppqA7 LYS 1016 HG3 -0.01 0.01 -0.04 -0.04 1.46 1.37 1ppqA7 LYS 1016 HD2 0.01 0.02 0.09 -0.04 1.69 1.76 1ppqA7 LYS 1016 HD3 -0.01 -0.16 0.08 -0.04 1.68 1.55 1ppqA7 LYS 1016 HE2 -0.01 -0.03 0.08 -0.04 2.99 2.99 1ppqA7 LYS 1016 HE3 -0.04 0.07 0.14 -0.04 2.99 3.12 1ppqA7 PRO 1017 HA -0.36 0.05 0.38 -0.51 4.44 4.00 1ppqA7 PRO 1017 HB2 -0.04 0.03 0.05 -0.04 2.28 2.27 1ppqA7 PRO 1017 HB3 0.04 0.04 0.10 -0.04 2.02 2.16 1ppqA7 PRO 1017 HG2 -0.01 -0.01 0.12 -0.04 2.03 2.09 1ppqA7 PRO 1017 HG3 0.03 0.04 0.09 -0.04 2.03 2.15 1ppqA7 PRO 1017 HD2 0.02 0.05 0.20 -0.04 3.68 3.90 1ppqA7 PRO 1017 HD3 0.08 0.15 0.16 -0.04 3.65 4.00 1ppqA7 PRO 1018 HA -0.13 0.16 0.24 -0.51 4.44 4.20 1ppqA7 PRO 1018 HB2 -0.18 0.04 -0.13 -0.04 2.28 1.96 1ppqA7 PRO 1018 HB3 -0.13 -0.02 -0.42 -0.04 2.02 1.41 1ppqA7 PRO 1018 HG2 -0.52 -0.16 0.06 -0.04 2.03 1.37 1ppqA7 PRO 1018 HG3 -0.32 0.13 0.08 -0.04 2.03 1.87 1ppqA7 PRO 1018 HD2 -1.34 0.02 0.13 -0.04 3.68 2.45 1ppqA7 PRO 1018 HD3 -1.20 0.29 0.27 -0.04 3.65 2.97 1ppqA7 ILE 1019 H -0.06 0.13 0.16 -0.55 8.25 7.93 1ppqA7 ILE 1019 HA -0.04 0.16 0.78 -0.75 4.18 4.33 1ppqA7 ILE 1019 HB -0.01 -0.03 -0.01 -0.04 1.89 1.79 1ppqA7 ILE 1019 HG12 -0.03 0.06 -0.03 -0.04 1.49 1.45 1ppqA7 ILE 1019 HG13 -0.03 -0.00 0.08 -0.04 1.21 1.21 1ppqA7 ILE 1019 HG23 -0.00 0.01 0.02 -0.04 0.93 0.91 1ppqA7 ILE 1019 HD13 -0.01 0.01 0.01 -0.04 0.88 0.84 1ppqA7 CYS 1020 H -0.01 0.16 0.08 -0.55 8.50 8.18 1ppqA7 CYS 1020 HA 0.04 0.41 0.84 -0.75 4.58 5.12 1ppqA7 CYS 1020 HB2 -0.05 0.01 0.12 -0.04 2.97 3.00 1ppqA7 CYS 1020 HB3 0.01 0.06 -0.07 -0.04 2.97 2.93 1ppqA7 GLN 1021 H 0.05 0.56 0.12 -0.55 8.47 8.65 1ppqA7 GLN 1021 HA 0.05 0.00 0.32 -0.75 4.36 3.98 1ppqA7 GLN 1021 HB2 0.02 0.02 -0.03 -0.04 2.15 2.11 1ppqA7 GLN 1021 HB3 0.02 -0.12 0.09 -0.04 2.02 1.97 1ppqA7 GLN 1021 HG2 0.00 0.00 -0.10 -0.04 2.40 2.26 1ppqA7 GLN 1021 HG3 -0.01 0.01 -0.38 -0.04 2.39 1.97 1ppqA7 GLN 1021 HE21 -0.01 0.04 -0.21 -0.04 6.97 6.75 1ppqA7 GLN 1021 HE22 0.00 0.00 -0.06 -0.04 7.69 7.59 1ppqA7 ARG 1022 H 0.04 0.10 0.15 -0.55 8.46 8.20 1ppqA7 ARG 1022 HA -0.36 0.24 0.71 -0.75 4.34 4.18 1ppqA7 ARG 1022 HB2 0.10 -0.01 0.15 -0.04 1.90 2.10 1ppqA7 ARG 1022 HB3 -0.01 -0.05 0.22 -0.04 1.80 1.92 1ppqA7 ARG 1022 HG2 -0.04 0.05 -0.00 -0.04 1.67 1.64 1ppqA7 ARG 1022 HG3 0.08 -0.08 0.02 -0.04 1.67 1.65 1ppqA7 ARG 1022 HD2 -0.06 -0.10 -0.11 -0.04 3.22 2.91 1ppqA7 ARG 1022 HD3 -0.22 0.26 -0.18 -0.04 3.22 3.03 1ppqA7 ILE 1023 H -0.16 0.34 0.14 -0.55 8.25 8.02 1ppqA7 ILE 1023 HA -0.05 -0.00 0.32 -0.75 4.18 3.70 1ppqA7 ILE 1023 HB -0.04 -0.04 -0.01 -0.04 1.89 1.76 1ppqA7 ILE 1023 HG12 -0.13 0.22 0.12 -0.04 1.49 1.66 1ppqA7 ILE 1023 HG13 -0.09 0.06 -0.02 -0.04 1.21 1.11 1ppqA7 ILE 1023 HG23 -0.03 -0.01 -0.03 -0.04 0.93 0.81 1ppqA7 ILE 1023 HD13 -0.04 -0.04 -0.08 -0.04 0.88 0.67 1ppqA7 PRO 1024 HA -0.03 0.14 0.25 -0.51 4.44 4.29 1ppqA7 PRO 1024 HB2 -0.02 0.01 0.08 -0.04 2.28 2.31 1ppqA7 PRO 1024 HB3 -0.02 0.04 0.08 -0.04 2.02 2.07 1ppqA7 PRO 1024 HG2 -0.02 0.02 0.06 -0.04 2.03 2.05 1ppqA7 PRO 1024 HG3 -0.02 0.02 0.07 -0.04 2.03 2.06 1ppqA7 PRO 1024 HD2 -0.03 0.05 0.16 -0.04 3.68 3.82 1ppqA7 PRO 1024 HD3 -0.03 0.15 0.16 -0.04 3.65 3.90