============================================================================= 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 -6.082 8.465 -0.553 -99.200 -91.000 TYR 32 0.840 -1.885 0.134 -0.201 -99.200 -91.000 HIS 38 0.900 -17.438 -1.836 -0.994 -99.200 -91.000 HIS 43 0.900 -1.388 -3.151 9.805 -99.200 -91.000 HIS 56 0.900 9.803 -6.871 -0.144 -99.200 -91.000 TRP 57 1.040 4.913 -0.452 -0.764 -99.200 -91.000 TRP6 57 1.020 5.006 1.501 0.555 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ppqA9 GLU 957 HA -0.00 -0.09 0.25 -0.75 4.29 3.69 1ppqA9 GLU 957 HB2 -0.00 0.05 0.14 -0.04 2.09 2.24 1ppqA9 GLU 957 HB3 -0.00 -0.12 0.03 -0.04 1.99 1.86 1ppqA9 GLU 957 HG2 -0.00 0.03 0.06 -0.04 2.34 2.39 1ppqA9 GLU 957 HG3 -0.00 0.02 0.04 -0.04 2.34 2.35 1ppqA9 ALA 958 H -0.00 0.14 0.07 -0.55 8.40 8.06 1ppqA9 ALA 958 HA -0.00 0.23 0.57 -0.75 4.34 4.37 1ppqA9 ALA 958 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 1ppqA9 GLU 959 H -0.01 0.01 -0.50 -0.55 8.60 7.56 1ppqA9 GLU 959 HA -0.01 0.11 0.49 -0.75 4.29 4.13 1ppqA9 GLU 959 HB2 -0.01 -0.02 0.04 -0.04 2.09 2.06 1ppqA9 GLU 959 HB3 -0.01 0.02 -0.01 -0.04 1.99 1.96 1ppqA9 GLU 959 HG2 -0.01 0.04 -0.02 -0.04 2.34 2.31 1ppqA9 GLU 959 HG3 -0.00 -0.09 0.00 -0.04 2.34 2.21 1ppqA9 ALA 960 H -0.01 0.11 -0.16 -0.55 8.40 7.80 1ppqA9 ALA 960 HA -0.02 0.09 0.72 -0.75 4.34 4.38 1ppqA9 ALA 960 HB3 -0.01 0.01 0.07 -0.04 1.41 1.43 1ppqA9 LYS 961 H -0.03 0.18 0.13 -0.55 8.42 8.14 1ppqA9 LYS 961 HA -0.02 0.14 0.55 -0.75 4.32 4.24 1ppqA9 LYS 961 HB2 -0.02 0.10 0.01 -0.04 1.87 1.92 1ppqA9 LYS 961 HB3 -0.04 -0.08 0.04 -0.04 1.79 1.67 1ppqA9 LYS 961 HG2 -0.04 0.08 -0.14 -0.04 1.46 1.32 1ppqA9 LYS 961 HG3 -0.02 0.02 0.08 -0.04 1.46 1.50 1ppqA9 LYS 961 HD2 -0.03 -0.11 -0.13 -0.04 1.69 1.38 1ppqA9 LYS 961 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 1ppqA9 LYS 961 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 1ppqA9 LYS 961 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 1ppqA9 SER 962 H -0.02 0.21 0.17 -0.55 8.46 8.28 1ppqA9 SER 962 HA -0.06 0.02 0.91 -0.75 4.49 4.60 1ppqA9 SER 962 HB2 -0.00 0.07 -0.02 -0.04 3.95 3.96 1ppqA9 SER 962 HB3 -0.00 -0.02 -0.10 -0.04 3.93 3.77 1ppqA9 CYS 963 H -0.06 0.44 0.10 -0.55 8.50 8.43 1ppqA9 CYS 963 HA -0.05 0.20 0.67 -0.75 4.58 4.64 1ppqA9 CYS 963 HB2 -0.04 0.17 0.14 -0.04 2.97 3.19 1ppqA9 CYS 963 HB3 -0.05 -0.14 0.07 -0.04 2.97 2.80 1ppqA9 LYS 964 H 0.12 0.18 0.09 -0.55 8.42 8.25 1ppqA9 LYS 964 HA 0.13 0.14 0.59 -0.75 4.32 4.43 1ppqA9 LYS 964 HB2 0.06 0.01 0.14 -0.04 1.87 2.04 1ppqA9 LYS 964 HB3 0.06 0.07 -0.21 -0.04 1.79 1.66 1ppqA9 LYS 964 HG2 0.05 -0.01 -0.04 -0.04 1.46 1.42 1ppqA9 LYS 964 HG3 0.07 0.02 -0.01 -0.04 1.46 1.50 1ppqA9 LYS 964 HD2 0.04 -0.01 0.01 -0.04 1.69 1.69 1ppqA9 LYS 964 HD3 0.03 0.01 -0.05 -0.04 1.68 1.63 1ppqA9 LYS 964 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 1ppqA9 LYS 964 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.98 1ppqA9 THR 965 H 0.39 0.06 0.03 -0.55 8.28 8.21 1ppqA9 THR 965 HA 0.16 0.21 0.71 -0.75 4.39 4.72 1ppqA9 THR 965 HB 0.67 -0.02 0.11 -0.04 4.32 5.04 1ppqA9 THR 965 HG23 0.21 0.01 -0.09 -0.04 1.22 1.31 1ppqA9 PRO 966 HA 0.09 0.04 0.22 -0.51 4.44 4.28 1ppqA9 PRO 966 HB2 -0.05 0.08 0.02 -0.04 2.28 2.28 1ppqA9 PRO 966 HB3 -0.23 -0.02 0.02 -0.04 2.02 1.75 1ppqA9 PRO 966 HG2 0.10 0.07 -0.03 -0.04 2.03 2.13 1ppqA9 PRO 966 HG3 -0.00 0.01 -0.01 -0.04 2.03 1.99 1ppqA9 PRO 966 HD2 0.42 -0.31 0.11 -0.04 3.68 3.85 1ppqA9 PRO 966 HD3 0.40 0.10 0.12 -0.04 3.65 4.22 1ppqA9 PRO 967 HA 0.02 0.12 0.55 -0.51 4.44 4.63 1ppqA9 PRO 967 HB2 0.01 -0.06 0.09 -0.04 2.28 2.28 1ppqA9 PRO 967 HB3 0.02 0.08 0.11 -0.04 2.02 2.19 1ppqA9 PRO 967 HG2 -0.01 -0.01 -0.17 -0.04 2.03 1.80 1ppqA9 PRO 967 HG3 -0.00 0.04 0.02 -0.04 2.03 2.04 1ppqA9 PRO 967 HD2 0.04 -0.01 0.07 -0.04 3.68 3.74 1ppqA9 PRO 967 HD3 0.04 0.26 0.06 -0.04 3.65 3.97 1ppqA9 ASP 968 H 0.00 0.14 0.09 -0.55 8.40 8.08 1ppqA9 ASP 968 HA -0.01 0.15 0.92 -0.75 4.63 4.93 1ppqA9 ASP 968 HB2 -0.02 0.09 0.06 -0.04 2.71 2.79 1ppqA9 ASP 968 HB3 -0.02 -0.01 0.04 -0.04 2.70 2.68 1ppqA9 PRO 969 HA -0.02 0.09 0.26 -0.51 4.44 4.25 1ppqA9 PRO 969 HB2 -0.01 0.05 -0.16 -0.04 2.28 2.12 1ppqA9 PRO 969 HB3 -0.01 0.09 -0.08 -0.04 2.02 1.98 1ppqA9 PRO 969 HG2 0.00 -0.11 -0.59 -0.04 2.03 1.30 1ppqA9 PRO 969 HG3 0.07 0.07 -0.18 -0.04 2.03 1.94 1ppqA9 PRO 969 HD2 -0.01 -0.00 0.12 -0.04 3.68 3.75 1ppqA9 PRO 969 HD3 0.06 0.27 -0.02 -0.04 3.65 3.92 1ppqA9 VAL 970 H -0.02 0.13 0.13 -0.55 8.24 7.92 1ppqA9 VAL 970 HA -0.03 0.14 0.71 -0.75 4.13 4.20 1ppqA9 VAL 970 HB -0.02 -0.03 0.20 -0.04 2.12 2.23 1ppqA9 VAL 970 HG13 -0.03 -0.00 -0.13 -0.04 0.97 0.77 1ppqA9 VAL 970 HG23 -0.01 0.02 0.05 -0.04 0.95 0.96 1ppqA9 ASN 971 H -0.05 0.21 0.18 -0.55 8.53 8.32 1ppqA9 ASN 971 HA -0.08 0.04 0.33 -0.75 4.76 4.30 1ppqA9 ASN 971 HB2 -0.23 0.18 -0.10 -0.04 2.88 2.70 1ppqA9 ASN 971 HB3 -0.30 -0.03 0.17 -0.04 2.79 2.60 1ppqA9 ASN 971 HD21 -0.14 0.03 -0.13 -0.04 7.03 6.75 1ppqA9 ASN 971 HD22 -0.03 0.00 -0.06 -0.04 7.74 7.62 1ppqA9 GLY 972 H -0.04 0.11 -1.10 -0.55 8.43 6.85 1ppqA9 GLY 972 HA2 -0.02 0.06 0.77 -0.51 4.01 4.31 1ppqA9 GLY 972 HA3 -0.01 0.12 0.23 -0.51 4.01 3.85 1ppqA9 MET 973 H 0.03 0.48 0.00 -0.55 8.47 8.44 1ppqA9 MET 973 HA -0.06 0.07 0.55 -0.75 4.52 4.33 1ppqA9 MET 973 HB2 -0.20 0.07 -0.03 -0.04 2.15 1.95 1ppqA9 MET 973 HB3 -0.05 0.13 -0.17 -0.04 2.03 1.89 1ppqA9 MET 973 HG2 0.07 -0.10 -0.28 -0.04 2.63 2.28 1ppqA9 MET 973 HG3 0.17 -0.01 -0.14 -0.04 2.56 2.53 1ppqA9 MET 973 HE3 0.19 -0.01 -0.11 -0.04 2.10 2.13 1ppqA9 VAL 974 H -0.11 0.17 0.16 -0.55 8.24 7.91 1ppqA9 VAL 974 HA -0.10 0.01 0.73 -0.75 4.13 4.01 1ppqA9 VAL 974 HB 0.02 0.09 0.07 -0.04 2.12 2.26 1ppqA9 VAL 974 HG13 -0.10 0.01 -0.06 -0.04 0.97 0.77 1ppqA9 VAL 974 HG23 -0.47 -0.02 -0.14 -0.04 0.95 0.29 1ppqA9 HIS 975 H -0.17 0.29 0.23 -0.55 8.41 8.22 1ppqA9 HIS 975 HA -0.09 0.17 0.89 -0.75 4.63 4.85 1ppqA9 HIS 975 HB2 -0.12 0.10 0.10 -0.04 3.26 3.31 1ppqA9 HIS 975 HB3 -0.08 0.00 -0.02 -0.04 3.20 3.06 1ppqA9 HIS 975 HD2 -0.06 0.05 -0.03 -0.04 6.97 6.88 1ppqA9 HIS 975 HE1 -0.03 -0.03 -0.09 -0.04 7.75 7.56 1ppqA9 VAL 976 H 0.00 0.23 0.09 -0.55 8.24 8.01 1ppqA9 VAL 976 HA -0.06 0.09 0.95 -0.75 4.13 4.37 1ppqA9 VAL 976 HB -0.02 0.03 -0.13 -0.04 2.12 1.96 1ppqA9 VAL 976 HG13 -0.00 0.02 -0.00 -0.04 0.97 0.94 1ppqA9 VAL 976 HG23 0.04 0.02 -0.39 -0.04 0.95 0.58 1ppqA9 ILE 977 H -0.01 0.20 0.24 -0.55 8.25 8.13 1ppqA9 ILE 977 HA -0.00 0.11 0.51 -0.75 4.18 4.04 1ppqA9 ILE 977 HB 0.01 0.23 0.27 -0.04 1.89 2.36 1ppqA9 ILE 977 HG12 -0.03 0.01 0.01 -0.04 1.49 1.43 1ppqA9 ILE 977 HG13 -0.04 -0.15 0.14 -0.04 1.21 1.13 1ppqA9 ILE 977 HG23 -0.00 -0.01 0.01 -0.04 0.93 0.89 1ppqA9 ILE 977 HD13 -0.02 0.04 -0.18 -0.04 0.88 0.68 1ppqA9 THR 978 H 0.03 0.01 -0.03 -0.55 8.28 7.75 1ppqA9 THR 978 HA 0.02 0.23 0.83 -0.75 4.39 4.72 1ppqA9 THR 978 HB 0.02 0.02 0.01 -0.04 4.32 4.33 1ppqA9 THR 978 HG23 0.02 0.01 -0.14 -0.04 1.22 1.07 1ppqA9 ASP 979 H 0.06 0.13 0.15 -0.55 8.40 8.20 1ppqA9 ASP 979 HA 0.05 0.24 0.64 -0.75 4.63 4.79 1ppqA9 ASP 979 HB2 0.03 0.02 -0.07 -0.04 2.71 2.65 1ppqA9 ASP 979 HB3 0.03 -0.22 0.18 -0.04 2.70 2.65 1ppqA9 ILE 980 H 0.06 0.12 0.17 -0.55 8.25 8.05 1ppqA9 ILE 980 HA 0.30 0.20 0.88 -0.75 4.18 4.80 1ppqA9 ILE 980 HB 0.09 0.04 0.03 -0.04 1.89 2.02 1ppqA9 ILE 980 HG12 0.09 -0.11 -0.28 -0.04 1.49 1.14 1ppqA9 ILE 980 HG13 0.10 0.08 -0.09 -0.04 1.21 1.26 1ppqA9 ILE 980 HG23 0.28 -0.02 0.01 -0.04 0.93 1.16 1ppqA9 ILE 980 HD13 0.17 0.04 -0.16 -0.04 0.88 0.89 1ppqA9 GLN 981 H 0.02 -0.10 0.07 -0.55 8.47 7.92 1ppqA9 GLN 981 HA -0.05 -0.02 0.52 -0.75 4.36 4.07 1ppqA9 GLN 981 HB2 -0.03 0.04 0.13 -0.04 2.15 2.25 1ppqA9 GLN 981 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 1ppqA9 GLN 981 HG2 0.00 -0.19 -0.03 -0.04 2.40 2.14 1ppqA9 GLN 981 HG3 -0.02 0.20 -0.30 -0.04 2.39 2.22 1ppqA9 GLN 981 HE21 -0.01 0.00 -0.03 -0.04 6.97 6.89 1ppqA9 GLN 981 HE22 -0.01 0.05 -0.09 -0.04 7.69 7.60 1ppqA9 VAL 982 H -0.07 0.29 0.19 -0.55 8.24 8.11 1ppqA9 VAL 982 HA -0.18 0.05 0.53 -0.75 4.13 3.78 1ppqA9 VAL 982 HB -0.10 0.05 0.10 -0.04 2.12 2.14 1ppqA9 VAL 982 HG13 -0.05 0.01 0.09 -0.04 0.97 0.97 1ppqA9 VAL 982 HG23 -0.09 0.03 -0.04 -0.04 0.95 0.81 1ppqA9 GLY 983 H -0.14 0.30 0.28 -0.55 8.43 8.32 1ppqA9 GLY 983 HA2 -0.05 0.02 0.32 -0.51 4.01 3.78 1ppqA9 GLY 983 HA3 -0.04 0.14 0.60 -0.51 4.01 4.20 1ppqA9 SER 984 H -0.08 0.21 -0.14 -0.55 8.46 7.90 1ppqA9 SER 984 HA 0.05 0.15 0.75 -0.75 4.49 4.69 1ppqA9 SER 984 HB2 0.12 -0.06 -0.08 -0.04 3.95 3.88 1ppqA9 SER 984 HB3 0.03 -0.05 -0.31 -0.04 3.93 3.55 1ppqA9 ARG 985 H 0.10 0.15 0.21 -0.55 8.46 8.37 1ppqA9 ARG 985 HA 0.32 0.24 1.12 -0.75 4.34 5.27 1ppqA9 ARG 985 HB2 0.10 0.00 -0.02 -0.04 1.90 1.94 1ppqA9 ARG 985 HB3 0.06 -0.04 0.15 -0.04 1.80 1.93 1ppqA9 ARG 985 HG2 0.04 0.02 -0.14 -0.04 1.67 1.55 1ppqA9 ARG 985 HG3 0.11 0.17 0.18 -0.04 1.67 2.09 1ppqA9 ARG 985 HD2 0.03 0.01 -0.01 -0.04 3.22 3.21 1ppqA9 ARG 985 HD3 0.05 -0.02 -0.01 -0.04 3.22 3.20 1ppqA9 ILE 986 H 0.08 0.30 0.28 -0.55 8.25 8.36 1ppqA9 ILE 986 HA -0.08 0.06 1.01 -0.75 4.18 4.42 1ppqA9 ILE 986 HB -0.33 0.44 0.32 -0.04 1.89 2.28 1ppqA9 ILE 986 HG12 -1.04 -0.06 -0.02 -0.04 1.49 0.33 1ppqA9 ILE 986 HG13 -0.83 -0.03 -0.29 -0.04 1.21 0.02 1ppqA9 ILE 986 HG23 0.02 -0.10 -0.08 -0.04 0.93 0.73 1ppqA9 ILE 986 HD13 -1.01 0.01 -0.10 -0.04 0.88 -0.26 1ppqA9 THR 987 H -0.20 0.35 0.22 -0.55 8.28 8.10 1ppqA9 THR 987 HA -0.14 0.16 0.98 -0.75 4.39 4.64 1ppqA9 THR 987 HB -0.07 0.18 0.10 -0.04 4.32 4.49 1ppqA9 THR 987 HG23 -0.07 -0.02 -0.12 -0.04 1.22 0.97 1ppqA9 TYR 988 H 0.07 0.18 -0.05 -0.55 8.29 7.94 1ppqA9 TYR 988 HA -0.03 0.05 0.77 -0.75 4.56 4.60 1ppqA9 TYR 988 HB2 -0.06 -0.11 0.05 -0.04 3.06 2.90 1ppqA9 TYR 988 HB3 -0.05 0.09 -0.05 -0.04 2.98 2.92 1ppqA9 TYR 988 HD2 -0.12 -0.02 -0.14 -0.04 7.15 6.83 1ppqA9 TYR 988 HE2 -0.28 0.01 -0.15 -0.04 6.85 6.39 1ppqA9 SER 989 H 0.14 0.35 0.26 -0.55 8.46 8.67 1ppqA9 SER 989 HA 0.05 0.19 0.93 -0.75 4.49 4.90 1ppqA9 SER 989 HB2 0.20 0.13 0.07 -0.04 3.95 4.31 1ppqA9 SER 989 HB3 0.04 -0.03 0.11 -0.04 3.93 4.01 1ppqA9 CYS 990 H 0.03 0.27 0.19 -0.55 8.50 8.45 1ppqA9 CYS 990 HA 0.01 -0.01 0.68 -0.75 4.58 4.50 1ppqA9 CYS 990 HB2 0.03 -0.02 -0.39 -0.04 2.97 2.55 1ppqA9 CYS 990 HB3 0.04 0.14 -0.11 -0.04 2.97 3.00 1ppqA9 THR 991 H -0.08 0.42 0.18 -0.55 8.28 8.24 1ppqA9 THR 991 HA -0.01 -0.03 0.43 -0.75 4.39 4.03 1ppqA9 THR 991 HB -0.09 0.11 0.20 -0.04 4.32 4.50 1ppqA9 THR 991 HG23 -0.46 -0.01 -0.02 -0.04 1.22 0.69 1ppqA9 THR 992 H 0.03 0.07 0.19 -0.55 8.28 8.02 1ppqA9 THR 992 HA 0.06 0.04 0.45 -0.75 4.39 4.19 1ppqA9 THR 992 HB 0.04 0.00 0.12 -0.04 4.32 4.45 1ppqA9 THR 992 HG23 0.03 0.01 -0.03 -0.04 1.22 1.18 1ppqA9 GLY 993 H 0.06 0.12 0.18 -0.55 8.43 8.24 1ppqA9 GLY 993 HA2 -0.02 -0.00 0.35 -0.51 4.01 3.83 1ppqA9 GLY 993 HA3 0.00 0.19 0.77 -0.51 4.01 4.46 1ppqA9 HIS 994 H 0.16 0.22 -0.08 -0.55 8.41 8.16 1ppqA9 HIS 994 HA 0.00 0.21 0.69 -0.75 4.63 4.78 1ppqA9 HIS 994 HB2 0.00 0.18 -0.09 -0.04 3.26 3.32 1ppqA9 HIS 994 HB3 0.00 -0.12 -0.31 -0.04 3.20 2.72 1ppqA9 HIS 994 HD2 -0.00 -0.05 -0.24 -0.04 6.97 6.63 1ppqA9 HIS 994 HE1 0.00 0.01 -0.10 -0.04 7.75 7.62 1ppqA9 ARG 995 H 0.02 0.53 0.10 -0.55 8.46 8.56 1ppqA9 ARG 995 HA 0.04 0.09 0.70 -0.75 4.34 4.42 1ppqA9 ARG 995 HB2 0.01 0.08 0.10 -0.04 1.90 2.04 1ppqA9 ARG 995 HB3 0.02 0.06 -0.08 -0.04 1.80 1.75 1ppqA9 ARG 995 HG2 0.01 0.01 -0.02 -0.04 1.67 1.62 1ppqA9 ARG 995 HG3 0.01 0.01 0.01 -0.04 1.67 1.66 1ppqA9 ARG 995 HD2 0.02 -0.06 -0.41 -0.04 3.22 2.73 1ppqA9 ARG 995 HD3 -0.01 0.05 -0.12 -0.04 3.22 3.10 1ppqA9 LEU 996 H 0.03 0.13 0.14 -0.55 8.37 8.12 1ppqA9 LEU 996 HA 0.02 0.32 0.58 -0.75 4.35 4.52 1ppqA9 LEU 996 HB2 0.03 0.07 0.03 -0.04 1.64 1.73 1ppqA9 LEU 996 HB3 0.02 -0.04 0.08 -0.04 1.64 1.66 1ppqA9 LEU 996 HG -0.01 0.13 -0.04 -0.04 1.64 1.67 1ppqA9 LEU 996 HD13 0.03 0.02 -0.09 -0.04 0.93 0.85 1ppqA9 LEU 996 HD23 0.00 -0.02 -0.34 -0.04 0.89 0.49 1ppqA9 ILE 997 H 0.00 0.45 0.22 -0.55 8.25 8.38 1ppqA9 ILE 997 HA 0.01 0.14 0.66 -0.75 4.18 4.24 1ppqA9 ILE 997 HB -0.00 -0.05 0.22 -0.04 1.89 2.01 1ppqA9 ILE 997 HG12 0.01 0.07 -0.02 -0.04 1.49 1.51 1ppqA9 ILE 997 HG13 0.00 -0.01 -0.04 -0.04 1.21 1.12 1ppqA9 ILE 997 HG23 0.00 0.00 -0.01 -0.04 0.93 0.88 1ppqA9 ILE 997 HD13 0.01 0.01 -0.11 -0.04 0.88 0.75 1ppqA9 GLY 998 H 0.03 0.44 -0.06 -0.55 8.43 8.30 1ppqA9 GLY 998 HA2 0.03 0.09 0.35 -0.51 4.01 3.97 1ppqA9 GLY 998 HA3 0.02 -0.02 0.45 -0.51 4.01 3.95 1ppqA9 HIS 999 H 0.09 0.01 0.19 -0.55 8.41 8.16 1ppqA9 HIS 999 HA 0.02 0.24 0.80 -0.75 4.63 4.94 1ppqA9 HIS 999 HB2 0.03 0.03 -0.13 -0.04 3.26 3.15 1ppqA9 HIS 999 HB3 0.04 0.06 0.08 -0.04 3.20 3.34 1ppqA9 HIS 999 HD2 0.02 0.05 0.13 -0.04 6.97 7.12 1ppqA9 HIS 999 HE1 0.04 -0.01 -0.02 -0.04 7.75 7.71 1ppqA9 SER 1000 H 0.05 -0.10 0.14 -0.55 8.46 8.01 1ppqA9 SER 1000 HA 0.08 0.01 0.37 -0.75 4.49 4.20 1ppqA9 SER 1000 HB2 0.01 0.17 0.28 -0.04 3.95 4.37 1ppqA9 SER 1000 HB3 0.02 -0.06 0.00 -0.04 3.93 3.84 1ppqA9 SER 1001 H 0.05 0.04 -0.41 -0.55 8.46 7.59 1ppqA9 SER 1001 HA -0.01 0.17 0.71 -0.75 4.49 4.61 1ppqA9 SER 1001 HB2 -0.17 0.15 -0.03 -0.04 3.95 3.86 1ppqA9 SER 1001 HB3 -0.35 -0.01 -0.06 -0.04 3.93 3.47 1ppqA9 ALA 1002 H 0.06 0.48 0.35 -0.55 8.40 8.74 1ppqA9 ALA 1002 HA 0.25 0.05 0.59 -0.75 4.34 4.47 1ppqA9 ALA 1002 HB3 0.26 0.01 -0.02 -0.04 1.41 1.62 1ppqA9 GLU 1003 H 0.43 0.02 0.29 -0.55 8.60 8.80 1ppqA9 GLU 1003 HA 0.38 0.31 0.89 -0.75 4.29 5.12 1ppqA9 GLU 1003 HB2 0.15 0.07 -0.15 -0.04 2.09 2.12 1ppqA9 GLU 1003 HB3 0.09 -0.05 0.04 -0.04 1.99 2.03 1ppqA9 GLU 1003 HG2 -0.04 -0.00 -0.36 -0.04 2.34 1.90 1ppqA9 GLU 1003 HG3 0.05 0.09 -0.09 -0.04 2.34 2.34 1ppqA9 CYS 1004 H -0.35 0.45 0.17 -0.55 8.50 8.23 1ppqA9 CYS 1004 HA -0.91 0.06 0.28 -0.75 4.58 3.26 1ppqA9 CYS 1004 HB2 -0.45 -0.11 0.31 -0.04 2.97 2.68 1ppqA9 CYS 1004 HB3 -0.44 -0.06 0.01 -0.04 2.97 2.44 1ppqA9 ILE 1005 H -0.32 0.50 0.36 -0.55 8.25 8.24 1ppqA9 ILE 1005 HA -0.16 0.07 0.86 -0.75 4.18 4.19 1ppqA9 ILE 1005 HB -0.14 0.02 -0.04 -0.04 1.89 1.70 1ppqA9 ILE 1005 HG12 -0.19 0.08 0.29 -0.04 1.49 1.63 1ppqA9 ILE 1005 HG13 -0.50 0.04 0.15 -0.04 1.21 0.86 1ppqA9 ILE 1005 HG23 -0.06 -0.01 -0.08 -0.04 0.93 0.74 1ppqA9 ILE 1005 HD13 -0.05 -0.01 0.00 -0.04 0.88 0.78 1ppqA9 LEU 1006 H -0.13 0.15 0.13 -0.55 8.37 7.97 1ppqA9 LEU 1006 HA -0.12 0.23 0.65 -0.75 4.35 4.36 1ppqA9 LEU 1006 HB2 -0.07 0.01 0.15 -0.04 1.64 1.69 1ppqA9 LEU 1006 HB3 -0.04 -0.07 -0.08 -0.04 1.64 1.40 1ppqA9 LEU 1006 HG -0.12 -0.01 -0.17 -0.04 1.64 1.30 1ppqA9 LEU 1006 HD13 -0.06 0.01 -0.03 -0.04 0.93 0.82 1ppqA9 LEU 1006 HD23 -0.05 0.02 -0.47 -0.04 0.89 0.35 1ppqA9 SER 1007 H 0.03 0.56 0.14 -0.55 8.46 8.64 1ppqA9 SER 1007 HA 0.03 0.07 0.77 -0.75 4.49 4.61 1ppqA9 SER 1007 HB2 0.43 0.08 0.13 -0.04 3.95 4.54 1ppqA9 SER 1007 HB3 0.11 -0.01 0.06 -0.04 3.93 4.05 1ppqA9 GLY 1008 H 0.03 0.08 0.08 -0.55 8.43 8.07 1ppqA9 GLY 1008 HA2 0.02 0.04 0.31 -0.51 4.01 3.87 1ppqA9 GLY 1008 HA3 0.03 0.28 0.91 -0.51 4.01 4.72 1ppqA9 ASN 1009 H 0.01 -0.00 0.07 -0.55 8.53 8.06 1ppqA9 ASN 1009 HA -0.00 0.01 0.27 -0.75 4.76 4.28 1ppqA9 ASN 1009 HB2 0.01 0.24 -0.05 -0.04 2.88 3.03 1ppqA9 ASN 1009 HB3 0.00 0.01 0.19 -0.04 2.79 2.95 1ppqA9 ASN 1009 HD21 -0.00 0.03 0.04 -0.04 7.03 7.06 1ppqA9 ASN 1009 HD22 -0.00 -0.00 0.00 -0.04 7.74 7.70 1ppqA9 THR 1010 H 0.04 -0.04 -0.66 -0.55 8.28 7.07 1ppqA9 THR 1010 HA 0.02 0.14 0.69 -0.75 4.39 4.48 1ppqA9 THR 1010 HB 0.02 0.11 -0.20 -0.04 4.32 4.22 1ppqA9 THR 1010 HG23 0.09 -0.01 -0.18 -0.04 1.22 1.09 1ppqA9 ALA 1011 H -0.01 0.21 -0.01 -0.55 8.40 8.05 1ppqA9 ALA 1011 HA -0.14 0.11 0.50 -0.75 4.34 4.06 1ppqA9 ALA 1011 HB3 -0.15 0.02 -0.21 -0.04 1.41 1.03 1ppqA9 HIS 1012 H -0.36 0.58 0.22 -0.55 8.41 8.30 1ppqA9 HIS 1012 HA -0.09 0.03 0.77 -0.75 4.63 4.59 1ppqA9 HIS 1012 HB2 0.06 0.06 0.02 -0.04 3.26 3.36 1ppqA9 HIS 1012 HB3 0.00 0.00 -0.21 -0.04 3.20 2.95 1ppqA9 HIS 1012 HD2 -0.03 0.10 -0.07 -0.04 6.97 6.93 1ppqA9 HIS 1012 HE1 0.02 -0.05 -0.02 -0.04 7.75 7.65 1ppqA9 TRP 1013 H 0.28 0.09 0.09 -0.55 7.97 7.89 1ppqA9 TRP 1013 HA 0.01 0.16 0.44 -0.75 4.62 4.48 1ppqA9 TRP 1013 HB2 0.10 0.16 0.00 -0.04 3.23 3.46 1ppqA9 TRP 1013 HB3 0.10 -0.14 0.03 -0.04 3.23 3.17 1ppqA9 TRP 1013 HD1 0.10 0.04 0.05 -0.04 7.22 7.36 1ppqA9 TRP 1013 HE1 0.06 -0.12 0.02 -0.04 10.20 10.12 1ppqA9 TRP 1013 HE3 0.05 -0.18 -0.45 -0.04 7.59 6.98 1ppqA9 TRP 1013 HZ2 0.00 0.02 -0.00 -0.04 7.44 7.42 1ppqA9 TRP 1013 HZ3 0.00 0.14 -0.04 -0.04 7.13 7.18 1ppqA9 TRP 1013 HH2 -0.02 0.05 -0.13 -0.04 7.19 7.05 1ppqA9 SER 1014 H 0.25 -0.01 0.33 -0.55 8.46 8.48 1ppqA9 SER 1014 HA 0.13 0.12 0.42 -0.75 4.49 4.40 1ppqA9 SER 1014 HB2 0.09 0.03 0.06 -0.04 3.95 4.10 1ppqA9 SER 1014 HB3 0.08 0.04 0.21 -0.04 3.93 4.22 1ppqA9 THR 1015 H 0.20 -0.07 0.11 -0.55 8.28 7.97 1ppqA9 THR 1015 HA 0.09 0.01 0.41 -0.75 4.39 4.14 1ppqA9 THR 1015 HB 0.07 0.00 0.08 -0.04 4.32 4.43 1ppqA9 THR 1015 HG23 0.18 -0.03 0.11 -0.04 1.22 1.44 1ppqA9 LYS 1016 H 0.04 0.02 0.16 -0.55 8.42 8.09 1ppqA9 LYS 1016 HA 0.04 0.14 0.44 -0.75 4.32 4.18 1ppqA9 LYS 1016 HB2 0.00 0.05 0.09 -0.04 1.87 1.97 1ppqA9 LYS 1016 HB3 0.02 -0.02 0.13 -0.04 1.79 1.88 1ppqA9 LYS 1016 HG2 -0.03 0.08 -0.42 -0.04 1.46 1.05 1ppqA9 LYS 1016 HG3 -0.01 0.00 -0.04 -0.04 1.46 1.37 1ppqA9 LYS 1016 HD2 0.01 0.01 0.07 -0.04 1.69 1.75 1ppqA9 LYS 1016 HD3 0.01 -0.18 0.11 -0.04 1.68 1.58 1ppqA9 LYS 1016 HE2 0.01 -0.08 0.04 -0.04 2.99 2.92 1ppqA9 LYS 1016 HE3 -0.01 0.08 0.05 -0.04 2.99 3.07 1ppqA9 PRO 1017 HA -0.23 0.04 0.33 -0.51 4.44 4.06 1ppqA9 PRO 1017 HB2 -0.08 0.05 0.06 -0.04 2.28 2.27 1ppqA9 PRO 1017 HB3 -0.07 0.02 0.09 -0.04 2.02 2.02 1ppqA9 PRO 1017 HG2 -0.03 0.00 0.10 -0.04 2.03 2.06 1ppqA9 PRO 1017 HG3 -0.01 0.03 0.08 -0.04 2.03 2.10 1ppqA9 PRO 1017 HD2 -0.00 0.04 0.20 -0.04 3.68 3.88 1ppqA9 PRO 1017 HD3 0.02 0.14 0.16 -0.04 3.65 3.93 1ppqA9 PRO 1018 HA -0.11 0.09 0.27 -0.51 4.44 4.18 1ppqA9 PRO 1018 HB2 -0.23 0.02 -0.12 -0.04 2.28 1.92 1ppqA9 PRO 1018 HB3 -0.12 -0.11 0.01 -0.04 2.02 1.76 1ppqA9 PRO 1018 HG2 -0.98 -0.04 -0.00 -0.04 2.03 0.96 1ppqA9 PRO 1018 HG3 -0.31 -0.01 0.06 -0.04 2.03 1.73 1ppqA9 PRO 1018 HD2 -0.87 0.05 0.10 -0.04 3.68 2.92 1ppqA9 PRO 1018 HD3 -0.53 0.26 0.13 -0.04 3.65 3.47 1ppqA9 ILE 1019 H -0.05 0.11 0.17 -0.55 8.25 7.94 1ppqA9 ILE 1019 HA -0.04 0.17 0.82 -0.75 4.18 4.39 1ppqA9 ILE 1019 HB -0.01 -0.03 -0.02 -0.04 1.89 1.78 1ppqA9 ILE 1019 HG12 -0.04 0.11 -0.19 -0.04 1.49 1.34 1ppqA9 ILE 1019 HG13 -0.04 0.00 -0.23 -0.04 1.21 0.91 1ppqA9 ILE 1019 HG23 -0.01 0.01 0.07 -0.04 0.93 0.96 1ppqA9 ILE 1019 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.79 1ppqA9 CYS 1020 H 0.00 0.17 0.12 -0.55 8.50 8.24 1ppqA9 CYS 1020 HA 0.05 0.17 0.73 -0.75 4.58 4.77 1ppqA9 CYS 1020 HB2 0.01 -0.01 0.11 -0.04 2.97 3.04 1ppqA9 CYS 1020 HB3 0.07 0.00 -0.15 -0.04 2.97 2.85 1ppqA9 GLN 1021 H 0.06 0.53 0.03 -0.55 8.47 8.55 1ppqA9 GLN 1021 HA 0.04 0.13 0.96 -0.75 4.36 4.73 1ppqA9 GLN 1021 HB2 0.01 -0.05 -0.04 -0.04 2.15 2.03 1ppqA9 GLN 1021 HB3 0.01 0.08 0.17 -0.04 2.02 2.24 1ppqA9 GLN 1021 HG2 -0.00 -0.06 -0.02 -0.04 2.40 2.28 1ppqA9 GLN 1021 HG3 -0.01 0.17 -0.18 -0.04 2.39 2.32 1ppqA9 GLN 1021 HE21 -0.01 0.10 -0.00 -0.04 6.97 7.02 1ppqA9 GLN 1021 HE22 -0.00 -0.06 0.01 -0.04 7.69 7.60 1ppqA9 ARG 1022 H 0.04 0.13 0.07 -0.55 8.46 8.15 1ppqA9 ARG 1022 HA -0.60 0.19 0.54 -0.75 4.34 3.71 1ppqA9 ARG 1022 HB2 -0.12 -0.02 0.08 -0.04 1.90 1.79 1ppqA9 ARG 1022 HB3 -0.08 -0.05 0.05 -0.04 1.80 1.68 1ppqA9 ARG 1022 HG2 -0.18 0.09 -0.21 -0.04 1.67 1.33 1ppqA9 ARG 1022 HG3 -0.52 0.08 0.07 -0.04 1.67 1.26 1ppqA9 ARG 1022 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.14 1ppqA9 ARG 1022 HD3 -0.04 -0.05 -0.06 -0.04 3.22 3.03 1ppqA9 ILE 1023 H -0.26 0.54 0.34 -0.55 8.25 8.32 1ppqA9 ILE 1023 HA -0.06 0.17 0.81 -0.75 4.18 4.34 1ppqA9 ILE 1023 HB -0.07 -0.00 0.13 -0.04 1.89 1.90 1ppqA9 ILE 1023 HG12 -0.09 0.13 -0.15 -0.04 1.49 1.33 1ppqA9 ILE 1023 HG13 -0.04 -0.08 -0.09 -0.04 1.21 0.96 1ppqA9 ILE 1023 HG23 -0.03 -0.03 -0.06 -0.04 0.93 0.77 1ppqA9 ILE 1023 HD13 -0.03 0.01 -0.12 -0.04 0.88 0.69 1ppqA9 PRO 1024 HA -0.03 0.09 0.17 -0.51 4.44 4.15 1ppqA9 PRO 1024 HB2 -0.02 0.01 0.07 -0.04 2.28 2.30 1ppqA9 PRO 1024 HB3 -0.02 0.02 0.06 -0.04 2.02 2.05 1ppqA9 PRO 1024 HG2 -0.02 0.02 0.06 -0.04 2.03 2.05 1ppqA9 PRO 1024 HG3 -0.02 0.05 0.04 -0.04 2.03 2.06 1ppqA9 PRO 1024 HD2 -0.03 0.07 0.16 -0.04 3.68 3.83 1ppqA9 PRO 1024 HD3 -0.04 0.31 0.25 -0.04 3.65 4.13