============================================================================= 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 -6.860 7.941 -0.670 -99.200 -91.000 TYR 32 0.840 -1.954 0.171 0.253 -99.200 -91.000 HIS 38 0.900 -16.928 -1.635 0.226 -99.200 -91.000 HIS 43 0.900 -0.760 -2.800 8.386 -99.200 -91.000 HIS 56 0.900 9.285 -7.148 -0.879 -99.200 -91.000 TRP 57 1.040 5.272 -0.186 -1.327 -99.200 -91.000 TRP6 57 1.020 5.688 1.715 0.005 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ppqA3 GLU 957 HA -0.01 -0.13 0.18 -0.75 4.29 3.58 1ppqA3 GLU 957 HB2 -0.01 -0.01 0.03 -0.04 2.09 2.07 1ppqA3 GLU 957 HB3 -0.01 0.01 0.04 -0.04 1.99 1.99 1ppqA3 GLU 957 HG2 -0.01 0.00 -0.04 -0.04 2.34 2.25 1ppqA3 GLU 957 HG3 -0.01 0.03 -0.26 -0.04 2.34 2.06 1ppqA3 ALA 958 H -0.01 0.05 0.03 -0.55 8.40 7.92 1ppqA3 ALA 958 HA -0.01 -0.04 0.35 -0.75 4.34 3.88 1ppqA3 ALA 958 HB3 -0.01 0.05 0.00 -0.04 1.41 1.42 1ppqA3 GLU 959 H -0.02 0.06 0.02 -0.55 8.60 8.11 1ppqA3 GLU 959 HA -0.02 0.15 0.54 -0.75 4.29 4.21 1ppqA3 GLU 959 HB2 -0.03 -0.03 0.10 -0.04 2.09 2.09 1ppqA3 GLU 959 HB3 -0.04 -0.04 -0.13 -0.04 1.99 1.74 1ppqA3 GLU 959 HG2 -0.04 -0.02 -0.08 -0.04 2.34 2.15 1ppqA3 GLU 959 HG3 -0.03 0.10 -0.12 -0.04 2.34 2.24 1ppqA3 ALA 960 H -0.02 0.24 0.19 -0.55 8.40 8.27 1ppqA3 ALA 960 HA -0.01 0.13 0.62 -0.75 4.34 4.33 1ppqA3 ALA 960 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 1ppqA3 LYS 961 H -0.01 0.22 0.17 -0.55 8.42 8.24 1ppqA3 LYS 961 HA -0.02 0.05 0.88 -0.75 4.32 4.48 1ppqA3 LYS 961 HB2 0.00 0.03 -0.11 -0.04 1.87 1.76 1ppqA3 LYS 961 HB3 -0.00 0.03 0.04 -0.04 1.79 1.82 1ppqA3 LYS 961 HG2 0.01 0.05 -0.23 -0.04 1.46 1.24 1ppqA3 LYS 961 HG3 0.02 -0.03 0.01 -0.04 1.46 1.42 1ppqA3 LYS 961 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.60 1ppqA3 LYS 961 HD3 0.01 0.01 -0.08 -0.04 1.68 1.58 1ppqA3 LYS 961 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.92 1ppqA3 LYS 961 HE3 0.04 0.04 -0.12 -0.04 2.99 2.90 1ppqA3 SER 962 H -0.05 0.01 0.18 -0.55 8.46 8.06 1ppqA3 SER 962 HA -0.04 0.19 0.71 -0.75 4.49 4.60 1ppqA3 SER 962 HB2 -0.08 -0.06 0.02 -0.04 3.95 3.79 1ppqA3 SER 962 HB3 -0.06 0.08 -0.25 -0.04 3.93 3.66 1ppqA3 CYS 963 H -0.12 -0.07 0.22 -0.55 8.50 7.98 1ppqA3 CYS 963 HA -0.14 0.23 0.64 -0.75 4.58 4.54 1ppqA3 CYS 963 HB2 -0.40 0.38 0.22 -0.04 2.97 3.13 1ppqA3 CYS 963 HB3 -0.65 -0.07 -0.02 -0.04 2.97 2.18 1ppqA3 LYS 964 H 0.12 0.21 0.05 -0.55 8.42 8.24 1ppqA3 LYS 964 HA 0.22 0.07 0.51 -0.75 4.32 4.37 1ppqA3 LYS 964 HB2 0.08 0.06 -0.23 -0.04 1.87 1.74 1ppqA3 LYS 964 HB3 0.07 0.02 0.06 -0.04 1.79 1.90 1ppqA3 LYS 964 HG2 0.05 -0.02 -0.02 -0.04 1.46 1.43 1ppqA3 LYS 964 HG3 0.08 0.03 -0.04 -0.04 1.46 1.49 1ppqA3 LYS 964 HD2 0.11 -0.00 -0.02 -0.04 1.69 1.73 1ppqA3 LYS 964 HD3 0.07 -0.01 0.00 -0.04 1.68 1.70 1ppqA3 LYS 964 HE2 0.05 0.03 -0.10 -0.04 2.99 2.92 1ppqA3 LYS 964 HE3 0.04 -0.01 -0.06 -0.04 2.99 2.93 1ppqA3 THR 965 H 0.45 0.11 0.04 -0.55 8.28 8.33 1ppqA3 THR 965 HA 0.16 0.23 0.86 -0.75 4.39 4.89 1ppqA3 THR 965 HB 0.66 -0.03 0.12 -0.04 4.32 5.03 1ppqA3 THR 965 HG23 0.21 0.01 -0.11 -0.04 1.22 1.29 1ppqA3 PRO 966 HA 0.05 0.06 0.22 -0.51 4.44 4.27 1ppqA3 PRO 966 HB2 -0.12 0.02 0.12 -0.04 2.28 2.25 1ppqA3 PRO 966 HB3 0.02 0.05 0.03 -0.04 2.02 2.07 1ppqA3 PRO 966 HG2 -0.66 0.01 0.02 -0.04 2.03 1.37 1ppqA3 PRO 966 HG3 -0.60 0.04 0.04 -0.04 2.03 1.47 1ppqA3 PRO 966 HD2 0.16 0.06 0.10 -0.04 3.68 3.95 1ppqA3 PRO 966 HD3 0.35 0.05 0.20 -0.04 3.65 4.21 1ppqA3 PRO 967 HA 0.01 0.12 0.57 -0.51 4.44 4.63 1ppqA3 PRO 967 HB2 0.01 -0.07 0.15 -0.04 2.28 2.33 1ppqA3 PRO 967 HB3 0.02 0.06 0.12 -0.04 2.02 2.19 1ppqA3 PRO 967 HG2 0.02 0.03 -0.17 -0.04 2.03 1.87 1ppqA3 PRO 967 HG3 0.03 0.02 0.03 -0.04 2.03 2.07 1ppqA3 PRO 967 HD2 0.04 0.00 0.06 -0.04 3.68 3.74 1ppqA3 PRO 967 HD3 0.05 0.28 0.09 -0.04 3.65 4.03 1ppqA3 ASP 968 H 0.00 0.10 0.11 -0.55 8.40 8.06 1ppqA3 ASP 968 HA -0.01 0.08 0.67 -0.75 4.63 4.61 1ppqA3 ASP 968 HB2 -0.01 0.12 0.06 -0.04 2.71 2.83 1ppqA3 ASP 968 HB3 -0.01 -0.02 0.12 -0.04 2.70 2.75 1ppqA3 PRO 969 HA 0.00 0.06 0.27 -0.51 4.44 4.26 1ppqA3 PRO 969 HB2 0.03 0.08 -0.33 -0.04 2.28 2.02 1ppqA3 PRO 969 HB3 0.03 0.03 -0.10 -0.04 2.02 1.94 1ppqA3 PRO 969 HG2 0.03 -0.03 -0.55 -0.04 2.03 1.44 1ppqA3 PRO 969 HG3 0.08 0.02 -0.35 -0.04 2.03 1.75 1ppqA3 PRO 969 HD2 -0.01 -0.02 0.19 -0.04 3.68 3.79 1ppqA3 PRO 969 HD3 0.03 0.37 0.20 -0.04 3.65 4.22 1ppqA3 VAL 970 H -0.00 0.17 0.06 -0.55 8.24 7.92 1ppqA3 VAL 970 HA 0.00 0.03 0.40 -0.75 4.13 3.81 1ppqA3 VAL 970 HB -0.01 0.04 0.12 -0.04 2.12 2.24 1ppqA3 VAL 970 HG13 -0.01 0.02 0.08 -0.04 0.97 1.02 1ppqA3 VAL 970 HG23 -0.01 0.00 -0.06 -0.04 0.95 0.85 1ppqA3 ASN 971 H 0.01 0.13 0.17 -0.55 8.53 8.30 1ppqA3 ASN 971 HA 0.03 0.03 0.40 -0.75 4.76 4.47 1ppqA3 ASN 971 HB2 0.03 0.08 -0.00 -0.04 2.88 2.95 1ppqA3 ASN 971 HB3 0.06 -0.06 0.18 -0.04 2.79 2.94 1ppqA3 ASN 971 HD21 -0.01 -0.03 0.02 -0.04 7.03 6.98 1ppqA3 ASN 971 HD22 -0.01 0.03 0.01 -0.04 7.74 7.72 1ppqA3 GLY 972 H 0.02 0.29 0.01 -0.55 8.43 8.20 1ppqA3 GLY 972 HA2 0.04 -0.02 0.07 -0.51 4.01 3.60 1ppqA3 GLY 972 HA3 0.06 0.06 0.41 -0.51 4.01 4.02 1ppqA3 MET 973 H 0.05 0.60 0.13 -0.55 8.47 8.70 1ppqA3 MET 973 HA -0.05 0.07 0.70 -0.75 4.52 4.48 1ppqA3 MET 973 HB2 -0.20 0.05 0.01 -0.04 2.15 1.97 1ppqA3 MET 973 HB3 -0.06 0.04 -0.17 -0.04 2.03 1.79 1ppqA3 MET 973 HG2 0.04 -0.04 -0.12 -0.04 2.63 2.46 1ppqA3 MET 973 HG3 -0.37 0.02 -0.16 -0.04 2.56 2.01 1ppqA3 MET 973 HE3 -0.01 -0.01 -0.08 -0.04 2.10 1.96 1ppqA3 VAL 974 H -0.09 0.15 0.17 -0.55 8.24 7.92 1ppqA3 VAL 974 HA -0.01 0.00 0.78 -0.75 4.13 4.15 1ppqA3 VAL 974 HB 0.05 0.07 0.08 -0.04 2.12 2.27 1ppqA3 VAL 974 HG13 -0.09 0.01 -0.05 -0.04 0.97 0.81 1ppqA3 VAL 974 HG23 -0.31 -0.03 -0.15 -0.04 0.95 0.43 1ppqA3 HIS 975 H -0.09 0.46 0.31 -0.55 8.41 8.54 1ppqA3 HIS 975 HA -0.09 0.16 0.91 -0.75 4.63 4.86 1ppqA3 HIS 975 HB2 -0.12 0.09 0.16 -0.04 3.26 3.35 1ppqA3 HIS 975 HB3 -0.08 -0.01 -0.05 -0.04 3.20 3.00 1ppqA3 HIS 975 HD2 -0.04 -0.02 -0.03 -0.04 6.97 6.84 1ppqA3 HIS 975 HE1 -0.02 -0.03 -0.10 -0.04 7.75 7.55 1ppqA3 VAL 976 H -0.09 0.25 0.03 -0.55 8.24 7.87 1ppqA3 VAL 976 HA -0.15 -0.01 0.77 -0.75 4.13 3.99 1ppqA3 VAL 976 HB -0.10 0.02 -0.01 -0.04 2.12 1.99 1ppqA3 VAL 976 HG13 -0.04 0.03 0.03 -0.04 0.97 0.94 1ppqA3 VAL 976 HG23 -0.03 0.02 -0.30 -0.04 0.95 0.60 1ppqA3 ILE 977 H -0.08 0.15 0.27 -0.55 8.25 8.03 1ppqA3 ILE 977 HA -0.02 0.08 0.26 -0.75 4.18 3.74 1ppqA3 ILE 977 HB -0.03 -0.02 0.20 -0.04 1.89 2.00 1ppqA3 ILE 977 HG12 -0.05 0.01 0.06 -0.04 1.49 1.46 1ppqA3 ILE 977 HG13 -0.08 -0.08 0.25 -0.04 1.21 1.26 1ppqA3 ILE 977 HG23 -0.02 -0.00 -0.01 -0.04 0.93 0.85 1ppqA3 ILE 977 HD13 -0.05 0.12 0.05 -0.04 0.88 0.96 1ppqA3 THR 978 H -0.01 -0.01 -0.14 -0.55 8.28 7.57 1ppqA3 THR 978 HA -0.00 0.18 0.59 -0.75 4.39 4.41 1ppqA3 THR 978 HB 0.01 -0.10 0.01 -0.04 4.32 4.20 1ppqA3 THR 978 HG23 0.01 -0.00 -0.05 -0.04 1.22 1.14 1ppqA3 ASP 979 H 0.02 0.10 0.13 -0.55 8.40 8.11 1ppqA3 ASP 979 HA 0.04 0.25 0.65 -0.75 4.63 4.81 1ppqA3 ASP 979 HB2 0.05 -0.00 0.00 -0.04 2.71 2.72 1ppqA3 ASP 979 HB3 0.05 -0.19 0.19 -0.04 2.70 2.72 1ppqA3 ILE 980 H 0.10 0.17 0.11 -0.55 8.25 8.08 1ppqA3 ILE 980 HA 0.46 0.15 0.65 -0.75 4.18 4.68 1ppqA3 ILE 980 HB 0.62 0.01 0.16 -0.04 1.89 2.64 1ppqA3 ILE 980 HG12 0.11 -0.08 -0.17 -0.04 1.49 1.31 1ppqA3 ILE 980 HG13 0.14 0.03 -0.01 -0.04 1.21 1.32 1ppqA3 ILE 980 HG23 0.08 0.01 -0.15 -0.04 0.93 0.82 1ppqA3 ILE 980 HD13 0.13 0.05 0.01 -0.04 0.88 1.03 1ppqA3 GLN 981 H 0.10 0.04 0.06 -0.55 8.47 8.13 1ppqA3 GLN 981 HA -0.03 -0.01 0.83 -0.75 4.36 4.41 1ppqA3 GLN 981 HB2 -0.01 0.27 0.35 -0.04 2.15 2.72 1ppqA3 GLN 981 HB3 0.02 -0.06 0.20 -0.04 2.02 2.14 1ppqA3 GLN 981 HG2 0.04 -0.21 0.07 -0.04 2.40 2.26 1ppqA3 GLN 981 HG3 0.02 0.17 -0.14 -0.04 2.39 2.40 1ppqA3 GLN 981 HE21 0.02 -0.09 -0.01 -0.04 6.97 6.85 1ppqA3 GLN 981 HE22 0.01 0.01 0.00 -0.04 7.69 7.68 1ppqA3 VAL 982 H -0.06 0.20 0.10 -0.55 8.24 7.93 1ppqA3 VAL 982 HA -0.13 0.12 0.48 -0.75 4.13 3.85 1ppqA3 VAL 982 HB -0.05 0.12 0.09 -0.04 2.12 2.23 1ppqA3 VAL 982 HG13 -0.06 0.04 -0.03 -0.04 0.97 0.88 1ppqA3 VAL 982 HG23 -0.09 -0.02 -0.10 -0.04 0.95 0.70 1ppqA3 GLY 983 H -0.05 0.29 0.23 -0.55 8.43 8.36 1ppqA3 GLY 983 HA2 0.00 -0.00 0.36 -0.51 4.01 3.87 1ppqA3 GLY 983 HA3 0.00 0.12 0.56 -0.51 4.01 4.18 1ppqA3 SER 984 H 0.03 0.30 -0.64 -0.55 8.46 7.60 1ppqA3 SER 984 HA 0.07 0.13 0.66 -0.75 4.49 4.60 1ppqA3 SER 984 HB2 0.15 0.12 -0.06 -0.04 3.95 4.12 1ppqA3 SER 984 HB3 0.11 -0.03 -0.10 -0.04 3.93 3.87 1ppqA3 ARG 985 H 0.07 0.18 0.19 -0.55 8.46 8.35 1ppqA3 ARG 985 HA 0.20 0.27 1.07 -0.75 4.34 5.13 1ppqA3 ARG 985 HB2 0.08 -0.01 -0.09 -0.04 1.90 1.84 1ppqA3 ARG 985 HB3 0.03 -0.05 0.12 -0.04 1.80 1.86 1ppqA3 ARG 985 HG2 -0.04 0.15 -0.10 -0.04 1.67 1.64 1ppqA3 ARG 985 HG3 0.03 0.23 0.04 -0.04 1.67 1.93 1ppqA3 ARG 985 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.11 1ppqA3 ARG 985 HD3 -0.03 -0.03 -0.09 -0.04 3.22 3.04 1ppqA3 ILE 986 H -0.17 0.18 0.23 -0.55 8.25 7.94 1ppqA3 ILE 986 HA -0.17 0.09 1.02 -0.75 4.18 4.37 1ppqA3 ILE 986 HB -0.40 0.10 0.21 -0.04 1.89 1.75 1ppqA3 ILE 986 HG12 -0.84 -0.07 0.03 -0.04 1.49 0.57 1ppqA3 ILE 986 HG13 -0.89 0.02 -0.36 -0.04 1.21 -0.05 1ppqA3 ILE 986 HG23 -0.33 -0.00 0.00 -0.04 0.93 0.57 1ppqA3 ILE 986 HD13 -0.96 0.01 -0.09 -0.04 0.88 -0.20 1ppqA3 THR 987 H -0.30 0.53 0.35 -0.55 8.28 8.31 1ppqA3 THR 987 HA -0.21 0.26 0.95 -0.75 4.39 4.63 1ppqA3 THR 987 HB -0.09 0.08 0.09 -0.04 4.32 4.36 1ppqA3 THR 987 HG23 -0.09 -0.01 -0.11 -0.04 1.22 0.97 1ppqA3 TYR 988 H 0.02 0.30 0.13 -0.55 8.29 8.18 1ppqA3 TYR 988 HA 0.01 0.09 0.96 -0.75 4.56 4.86 1ppqA3 TYR 988 HB2 -0.04 -0.04 0.02 -0.04 3.06 2.96 1ppqA3 TYR 988 HB3 -0.02 0.02 -0.03 -0.04 2.98 2.90 1ppqA3 TYR 988 HD2 -0.10 -0.00 -0.11 -0.04 7.15 6.90 1ppqA3 TYR 988 HE2 -0.19 -0.03 -0.13 -0.04 6.85 6.46 1ppqA3 SER 989 H 0.20 0.32 0.16 -0.55 8.46 8.60 1ppqA3 SER 989 HA 0.07 0.03 0.64 -0.75 4.49 4.47 1ppqA3 SER 989 HB2 0.20 0.08 0.01 -0.04 3.95 4.20 1ppqA3 SER 989 HB3 0.02 0.02 0.01 -0.04 3.93 3.93 1ppqA3 CYS 990 H 0.05 0.10 0.08 -0.55 8.50 8.19 1ppqA3 CYS 990 HA 0.08 0.24 0.54 -0.75 4.58 4.69 1ppqA3 CYS 990 HB2 0.03 -0.31 0.24 -0.04 2.97 2.88 1ppqA3 CYS 990 HB3 0.20 0.02 0.33 -0.04 2.97 3.48 1ppqA3 THR 991 H 0.11 0.59 0.35 -0.55 8.28 8.77 1ppqA3 THR 991 HA 0.04 0.14 0.40 -0.75 4.39 4.22 1ppqA3 THR 991 HB 0.05 -0.06 -0.41 -0.04 4.32 3.87 1ppqA3 THR 991 HG23 0.12 0.05 -0.05 -0.04 1.22 1.30 1ppqA3 THR 992 H -0.08 -0.26 -0.26 -0.55 8.28 7.14 1ppqA3 THR 992 HA -0.07 0.27 0.81 -0.75 4.39 4.64 1ppqA3 THR 992 HB -0.59 -0.15 0.02 -0.04 4.32 3.56 1ppqA3 THR 992 HG23 -0.13 0.03 -0.09 -0.04 1.22 0.98 1ppqA3 GLY 993 H -0.29 -0.31 0.14 -0.55 8.43 7.42 1ppqA3 GLY 993 HA2 -0.06 0.04 0.29 -0.51 4.01 3.77 1ppqA3 GLY 993 HA3 -0.11 0.27 0.84 -0.51 4.01 4.50 1ppqA3 HIS 994 H -0.25 -0.24 0.20 -0.55 8.41 7.59 1ppqA3 HIS 994 HA 0.01 0.11 0.42 -0.75 4.63 4.42 1ppqA3 HIS 994 HB2 0.01 0.08 0.10 -0.04 3.26 3.42 1ppqA3 HIS 994 HB3 0.00 -0.29 0.16 -0.04 3.20 3.03 1ppqA3 HIS 994 HD2 0.01 0.05 0.16 -0.04 6.97 7.14 1ppqA3 HIS 994 HE1 0.00 0.17 0.01 -0.04 7.75 7.89 1ppqA3 ARG 995 H 0.12 0.04 0.11 -0.55 8.46 8.17 1ppqA3 ARG 995 HA 0.04 0.12 0.44 -0.75 4.34 4.19 1ppqA3 ARG 995 HB2 0.04 0.06 0.08 -0.04 1.90 2.03 1ppqA3 ARG 995 HB3 0.04 -0.10 0.06 -0.04 1.80 1.76 1ppqA3 ARG 995 HG2 0.02 0.05 -0.39 -0.04 1.67 1.32 1ppqA3 ARG 995 HG3 0.03 0.03 0.01 -0.04 1.67 1.69 1ppqA3 ARG 995 HD2 0.02 0.01 -0.03 -0.04 3.22 3.18 1ppqA3 ARG 995 HD3 0.02 -0.02 -0.08 -0.04 3.22 3.09 1ppqA3 LEU 996 H 0.04 0.15 0.17 -0.55 8.37 8.18 1ppqA3 LEU 996 HA 0.03 0.39 0.74 -0.75 4.35 4.75 1ppqA3 LEU 996 HB2 0.05 0.06 0.05 -0.04 1.64 1.76 1ppqA3 LEU 996 HB3 0.05 -0.05 0.01 -0.04 1.64 1.60 1ppqA3 LEU 996 HG 0.04 -0.01 -0.27 -0.04 1.64 1.36 1ppqA3 LEU 996 HD13 -0.03 -0.01 -0.50 -0.04 0.93 0.35 1ppqA3 LEU 996 HD23 0.00 0.07 -0.14 -0.04 0.89 0.78 1ppqA3 ILE 997 H 0.00 0.45 0.14 -0.55 8.25 8.29 1ppqA3 ILE 997 HA 0.01 0.11 0.52 -0.75 4.18 4.06 1ppqA3 ILE 997 HB -0.01 -0.03 0.18 -0.04 1.89 1.99 1ppqA3 ILE 997 HG12 0.00 0.06 -0.20 -0.04 1.49 1.30 1ppqA3 ILE 997 HG13 -0.01 0.02 -0.13 -0.04 1.21 1.06 1ppqA3 ILE 997 HG23 -0.01 0.01 -0.04 -0.04 0.93 0.86 1ppqA3 ILE 997 HD13 0.00 0.00 -0.15 -0.04 0.88 0.70 1ppqA3 GLY 998 H 0.02 0.49 0.01 -0.55 8.43 8.41 1ppqA3 GLY 998 HA2 0.02 0.02 0.30 -0.51 4.01 3.84 1ppqA3 GLY 998 HA3 0.00 0.12 0.55 -0.51 4.01 4.17 1ppqA3 HIS 999 H 0.05 0.27 -0.01 -0.55 8.41 8.18 1ppqA3 HIS 999 HA 0.02 0.13 0.73 -0.75 4.63 4.76 1ppqA3 HIS 999 HB2 0.03 0.06 -0.16 -0.04 3.26 3.16 1ppqA3 HIS 999 HB3 0.04 0.01 0.06 -0.04 3.20 3.27 1ppqA3 HIS 999 HD2 0.04 -0.14 0.13 -0.04 6.97 6.95 1ppqA3 HIS 999 HE1 0.05 -0.03 -0.01 -0.04 7.75 7.71 1ppqA3 SER 1000 H 0.22 0.21 0.09 -0.55 8.46 8.44 1ppqA3 SER 1000 HA 0.15 0.09 0.48 -0.75 4.49 4.46 1ppqA3 SER 1000 HB2 0.06 0.02 0.18 -0.04 3.95 4.16 1ppqA3 SER 1000 HB3 0.05 0.13 0.30 -0.04 3.93 4.38 1ppqA3 SER 1001 H -0.30 0.21 -0.97 -0.55 8.46 6.85 1ppqA3 SER 1001 HA -0.13 0.20 0.53 -0.75 4.49 4.33 1ppqA3 SER 1001 HB2 -0.13 0.05 0.04 -0.04 3.95 3.87 1ppqA3 SER 1001 HB3 -0.15 0.15 0.01 -0.04 3.93 3.90 1ppqA3 ALA 1002 H -0.09 0.20 0.12 -0.55 8.40 8.07 1ppqA3 ALA 1002 HA 0.17 0.22 0.82 -0.75 4.34 4.80 1ppqA3 ALA 1002 HB3 0.18 -0.02 -0.03 -0.04 1.41 1.49 1ppqA3 GLU 1003 H 0.35 0.02 0.17 -0.55 8.60 8.59 1ppqA3 GLU 1003 HA 0.33 0.34 0.98 -0.75 4.29 5.19 1ppqA3 GLU 1003 HB2 0.13 0.07 -0.14 -0.04 2.09 2.11 1ppqA3 GLU 1003 HB3 0.11 -0.05 0.08 -0.04 1.99 2.08 1ppqA3 GLU 1003 HG2 0.01 0.00 -0.41 -0.04 2.34 1.90 1ppqA3 GLU 1003 HG3 0.07 0.07 -0.10 -0.04 2.34 2.35 1ppqA3 CYS 1004 H 0.03 0.46 0.11 -0.55 8.50 8.55 1ppqA3 CYS 1004 HA -0.95 -0.00 0.31 -0.75 4.58 3.19 1ppqA3 CYS 1004 HB2 -1.10 0.09 -0.10 -0.04 2.97 1.81 1ppqA3 CYS 1004 HB3 -0.30 -0.07 0.06 -0.04 2.97 2.62 1ppqA3 ILE 1005 H -0.36 0.29 0.20 -0.55 8.25 7.83 1ppqA3 ILE 1005 HA -0.15 0.17 0.87 -0.75 4.18 4.32 1ppqA3 ILE 1005 HB -0.13 -0.00 0.07 -0.04 1.89 1.79 1ppqA3 ILE 1005 HG12 -0.22 0.13 0.19 -0.04 1.49 1.55 1ppqA3 ILE 1005 HG13 -0.41 -0.07 -0.12 -0.04 1.21 0.57 1ppqA3 ILE 1005 HG23 -0.06 0.02 -0.19 -0.04 0.93 0.66 1ppqA3 ILE 1005 HD13 -0.12 -0.01 -0.04 -0.04 0.88 0.67 1ppqA3 LEU 1006 H -0.11 0.23 0.14 -0.55 8.37 8.09 1ppqA3 LEU 1006 HA -0.11 0.08 0.86 -0.75 4.35 4.42 1ppqA3 LEU 1006 HB2 -0.06 0.01 0.05 -0.04 1.64 1.59 1ppqA3 LEU 1006 HB3 -0.05 0.09 -0.13 -0.04 1.64 1.52 1ppqA3 LEU 1006 HG -0.11 -0.05 -0.43 -0.04 1.64 1.01 1ppqA3 LEU 1006 HD13 -0.05 0.01 -0.10 -0.04 0.93 0.74 1ppqA3 LEU 1006 HD23 -0.06 0.01 -0.15 -0.04 0.89 0.65 1ppqA3 SER 1007 H -0.01 0.03 0.00 -0.55 8.46 7.95 1ppqA3 SER 1007 HA 0.00 0.17 0.68 -0.75 4.49 4.59 1ppqA3 SER 1007 HB2 0.06 0.02 0.00 -0.04 3.95 3.99 1ppqA3 SER 1007 HB3 0.00 0.07 -0.18 -0.04 3.93 3.78 1ppqA3 GLY 1008 H 0.11 0.03 0.08 -0.55 8.43 8.10 1ppqA3 GLY 1008 HA2 0.03 0.24 0.71 -0.51 4.01 4.48 1ppqA3 GLY 1008 HA3 0.04 -0.04 0.43 -0.51 4.01 3.93 1ppqA3 ASN 1009 H 0.02 0.13 0.17 -0.55 8.53 8.30 1ppqA3 ASN 1009 HA 0.00 0.24 0.77 -0.75 4.76 5.02 1ppqA3 ASN 1009 HB2 0.00 -0.01 0.06 -0.04 2.88 2.90 1ppqA3 ASN 1009 HB3 0.00 0.04 0.12 -0.04 2.79 2.91 1ppqA3 ASN 1009 HD21 0.00 -0.04 0.05 -0.04 7.03 7.00 1ppqA3 ASN 1009 HD22 0.00 0.04 -0.02 -0.04 7.74 7.72 1ppqA3 THR 1010 H 0.04 0.00 -0.01 -0.55 8.28 7.76 1ppqA3 THR 1010 HA -0.00 0.18 0.75 -0.75 4.39 4.57 1ppqA3 THR 1010 HB 0.01 0.06 -0.13 -0.04 4.32 4.22 1ppqA3 THR 1010 HG23 0.03 -0.03 -0.06 -0.04 1.22 1.12 1ppqA3 ALA 1011 H -0.05 0.17 0.05 -0.55 8.40 8.03 1ppqA3 ALA 1011 HA -0.12 0.11 0.58 -0.75 4.34 4.15 1ppqA3 ALA 1011 HB3 -0.20 -0.01 -0.11 -0.04 1.41 1.05 1ppqA3 HIS 1012 H -0.34 0.28 0.28 -0.55 8.41 8.08 1ppqA3 HIS 1012 HA -0.16 0.10 0.87 -0.75 4.63 4.69 1ppqA3 HIS 1012 HB2 0.05 0.05 0.04 -0.04 3.26 3.35 1ppqA3 HIS 1012 HB3 -0.01 0.04 -0.12 -0.04 3.20 3.07 1ppqA3 HIS 1012 HD2 -0.03 0.17 0.12 -0.04 6.97 7.18 1ppqA3 HIS 1012 HE1 0.02 0.01 -0.08 -0.04 7.75 7.65 1ppqA3 TRP 1013 H 0.20 0.12 0.12 -0.55 7.97 7.86 1ppqA3 TRP 1013 HA 0.00 0.18 0.35 -0.75 4.62 4.39 1ppqA3 TRP 1013 HB2 0.10 0.12 0.09 -0.04 3.23 3.50 1ppqA3 TRP 1013 HB3 0.09 -0.09 0.01 -0.04 3.23 3.20 1ppqA3 TRP 1013 HD1 0.08 0.04 0.07 -0.04 7.22 7.37 1ppqA3 TRP 1013 HE1 0.04 -0.17 -0.00 -0.04 10.20 10.03 1ppqA3 TRP 1013 HE3 0.03 -0.15 -0.62 -0.04 7.59 6.80 1ppqA3 TRP 1013 HZ2 0.00 0.09 -0.03 -0.04 7.44 7.46 1ppqA3 TRP 1013 HZ3 -0.01 0.26 -0.08 -0.04 7.13 7.26 1ppqA3 TRP 1013 HH2 -0.02 -0.04 -0.10 -0.04 7.19 6.99 1ppqA3 SER 1014 H 0.25 0.10 0.25 -0.55 8.46 8.51 1ppqA3 SER 1014 HA 0.13 0.16 0.45 -0.75 4.49 4.47 1ppqA3 SER 1014 HB2 0.09 0.02 0.23 -0.04 3.95 4.25 1ppqA3 SER 1014 HB3 0.04 0.05 0.16 -0.04 3.93 4.14 1ppqA3 THR 1015 H 0.25 0.22 -0.96 -0.55 8.28 7.24 1ppqA3 THR 1015 HA 0.11 0.12 0.84 -0.75 4.39 4.71 1ppqA3 THR 1015 HB 0.01 0.10 -0.02 -0.04 4.32 4.36 1ppqA3 THR 1015 HG23 0.17 -0.05 -0.29 -0.04 1.22 1.02 1ppqA3 LYS 1016 H 0.04 0.08 0.06 -0.55 8.42 8.04 1ppqA3 LYS 1016 HA 0.03 0.08 0.43 -0.75 4.32 4.11 1ppqA3 LYS 1016 HB2 -0.00 0.09 0.06 -0.04 1.87 1.97 1ppqA3 LYS 1016 HB3 0.02 -0.03 0.08 -0.04 1.79 1.81 1ppqA3 LYS 1016 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 1ppqA3 LYS 1016 HG3 0.01 -0.14 0.10 -0.04 1.46 1.39 1ppqA3 LYS 1016 HD2 -0.02 0.03 0.10 -0.04 1.69 1.76 1ppqA3 LYS 1016 HD3 -0.05 -0.02 -0.75 -0.04 1.68 0.82 1ppqA3 LYS 1016 HE2 -0.01 -0.12 -0.03 -0.04 2.99 2.79 1ppqA3 LYS 1016 HE3 -0.02 0.09 -0.01 -0.04 2.99 3.01 1ppqA3 PRO 1017 HA -0.10 0.06 0.35 -0.51 4.44 4.24 1ppqA3 PRO 1017 HB2 -0.04 0.04 0.00 -0.04 2.28 2.25 1ppqA3 PRO 1017 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 1ppqA3 PRO 1017 HG2 -0.02 0.01 0.09 -0.04 2.03 2.07 1ppqA3 PRO 1017 HG3 -0.01 0.03 0.08 -0.04 2.03 2.08 1ppqA3 PRO 1017 HD2 0.00 0.03 0.21 -0.04 3.68 3.88 1ppqA3 PRO 1017 HD3 0.01 0.13 0.16 -0.04 3.65 3.91 1ppqA3 PRO 1018 HA -0.14 0.05 0.24 -0.51 4.44 4.08 1ppqA3 PRO 1018 HB2 -0.14 -0.00 -0.17 -0.04 2.28 1.92 1ppqA3 PRO 1018 HB3 -0.43 0.03 -0.02 -0.04 2.02 1.56 1ppqA3 PRO 1018 HG2 -0.17 -0.02 -0.01 -0.04 2.03 1.78 1ppqA3 PRO 1018 HG3 -0.93 0.00 -0.02 -0.04 2.03 1.04 1ppqA3 PRO 1018 HD2 -0.20 0.04 0.14 -0.04 3.68 3.61 1ppqA3 PRO 1018 HD3 -0.52 0.23 0.11 -0.04 3.65 3.43 1ppqA3 ILE 1019 H -0.04 0.06 0.16 -0.55 8.25 7.88 1ppqA3 ILE 1019 HA -0.02 0.20 0.84 -0.75 4.18 4.45 1ppqA3 ILE 1019 HB -0.02 -0.07 -0.01 -0.04 1.89 1.74 1ppqA3 ILE 1019 HG12 -0.03 0.06 -0.25 -0.04 1.49 1.24 1ppqA3 ILE 1019 HG13 -0.03 0.14 -0.19 -0.04 1.21 1.08 1ppqA3 ILE 1019 HG23 -0.02 0.00 0.01 -0.04 0.93 0.89 1ppqA3 ILE 1019 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.78 1ppqA3 CYS 1020 H -0.01 0.22 0.09 -0.55 8.50 8.26 1ppqA3 CYS 1020 HA 0.05 0.37 0.94 -0.75 4.58 5.18 1ppqA3 CYS 1020 HB2 -0.03 0.06 0.16 -0.04 2.97 3.13 1ppqA3 CYS 1020 HB3 0.09 -0.19 0.08 -0.04 2.97 2.91 1ppqA3 GLN 1021 H 0.03 0.60 0.15 -0.55 8.47 8.71 1ppqA3 GLN 1021 HA -0.03 0.11 0.37 -0.75 4.36 4.05 1ppqA3 GLN 1021 HB2 0.01 0.02 -0.00 -0.04 2.15 2.13 1ppqA3 GLN 1021 HB3 0.02 -0.12 0.01 -0.04 2.02 1.89 1ppqA3 GLN 1021 HG2 -0.00 0.12 0.03 -0.04 2.40 2.50 1ppqA3 GLN 1021 HG3 -0.01 0.00 0.07 -0.04 2.39 2.41 1ppqA3 GLN 1021 HE21 0.01 0.03 -0.07 -0.04 6.97 6.90 1ppqA3 GLN 1021 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 1ppqA3 ARG 1022 H -0.06 -0.13 -0.40 -0.55 8.46 7.33 1ppqA3 ARG 1022 HA -0.55 -0.11 0.35 -0.75 4.34 3.27 1ppqA3 ARG 1022 HB2 -0.33 0.01 -0.14 -0.04 1.90 1.40 1ppqA3 ARG 1022 HB3 -0.12 0.27 0.13 -0.04 1.80 2.04 1ppqA3 ARG 1022 HG2 -0.06 0.02 -0.34 -0.04 1.67 1.26 1ppqA3 ARG 1022 HG3 -0.25 -0.04 -0.05 -0.04 1.67 1.29 1ppqA3 ARG 1022 HD2 -0.07 0.02 -0.04 -0.04 3.22 3.09 1ppqA3 ARG 1022 HD3 -0.05 -0.01 -0.07 -0.04 3.22 3.05 1ppqA3 ILE 1023 H 0.45 0.06 0.09 -0.55 8.25 8.30 1ppqA3 ILE 1023 HA 0.05 0.25 0.82 -0.75 4.18 4.55 1ppqA3 ILE 1023 HB 0.09 0.02 0.07 -0.04 1.89 2.03 1ppqA3 ILE 1023 HG12 0.06 0.10 -0.09 -0.04 1.49 1.51 1ppqA3 ILE 1023 HG13 0.13 -0.33 -0.06 -0.04 1.21 0.91 1ppqA3 ILE 1023 HG23 0.03 0.01 -0.11 -0.04 0.93 0.82 1ppqA3 ILE 1023 HD13 0.04 0.04 -0.02 -0.04 0.88 0.90 1ppqA3 PRO 1024 HA 0.03 0.11 0.22 -0.51 4.44 4.29 1ppqA3 PRO 1024 HB2 0.01 0.03 0.06 -0.04 2.28 2.34 1ppqA3 PRO 1024 HB3 0.01 0.05 0.04 -0.04 2.02 2.08 1ppqA3 PRO 1024 HG2 0.02 0.02 0.06 -0.04 2.03 2.08 1ppqA3 PRO 1024 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 1ppqA3 PRO 1024 HD2 0.03 0.06 0.19 -0.04 3.68 3.91 1ppqA3 PRO 1024 HD3 0.02 0.27 0.17 -0.04 3.65 4.07