============================================================================= 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 -3.269 9.951 1.023 -99.200 -91.000 TYR 32 0.840 -3.534 -1.189 -1.386 -99.200 -91.000 HIS 38 0.900 -17.186 -1.228 -1.106 -99.200 -91.000 HIS 43 0.900 0.174 -4.031 7.358 -99.200 -91.000 HIS 56 0.900 9.929 -7.216 -3.245 -99.200 -91.000 TRP 57 1.040 5.278 -0.892 -1.469 -99.200 -91.000 TRP6 57 1.020 5.737 1.030 -0.179 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ppqA17 GLU 957 HA 0.01 0.01 0.18 -0.75 4.29 3.73 1ppqA17 GLU 957 HB2 0.01 0.03 0.02 -0.04 2.09 2.10 1ppqA17 GLU 957 HB3 0.00 -0.15 0.04 -0.04 1.99 1.84 1ppqA17 GLU 957 HG2 0.00 0.01 -0.28 -0.04 2.34 2.03 1ppqA17 GLU 957 HG3 0.00 0.02 -0.04 -0.04 2.34 2.29 1ppqA17 ALA 958 H 0.00 0.03 -0.02 -0.55 8.40 7.87 1ppqA17 ALA 958 HA 0.00 0.19 0.77 -0.75 4.34 4.55 1ppqA17 ALA 958 HB3 0.00 -0.00 -0.02 -0.04 1.41 1.34 1ppqA17 GLU 959 H -0.00 0.15 0.04 -0.55 8.60 8.24 1ppqA17 GLU 959 HA 0.00 0.07 0.67 -0.75 4.29 4.27 1ppqA17 GLU 959 HB2 -0.00 0.13 -0.13 -0.04 2.09 2.04 1ppqA17 GLU 959 HB3 -0.00 -0.01 0.12 -0.04 1.99 2.06 1ppqA17 GLU 959 HG2 -0.00 0.01 0.02 -0.04 2.34 2.32 1ppqA17 GLU 959 HG3 -0.00 -0.00 -0.11 -0.04 2.34 2.18 1ppqA17 ALA 960 H -0.00 0.11 0.10 -0.55 8.40 8.06 1ppqA17 ALA 960 HA -0.01 0.20 0.62 -0.75 4.34 4.40 1ppqA17 ALA 960 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 1ppqA17 LYS 961 H -0.00 0.08 0.15 -0.55 8.42 8.09 1ppqA17 LYS 961 HA -0.01 -0.04 1.05 -0.75 4.32 4.56 1ppqA17 LYS 961 HB2 0.02 0.27 -0.03 -0.04 1.87 2.09 1ppqA17 LYS 961 HB3 0.02 -0.10 -0.11 -0.04 1.79 1.56 1ppqA17 LYS 961 HG2 0.00 -0.11 0.13 -0.04 1.46 1.45 1ppqA17 LYS 961 HG3 0.00 0.08 0.02 -0.04 1.46 1.53 1ppqA17 LYS 961 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 1ppqA17 LYS 961 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.59 1ppqA17 LYS 961 HE2 0.01 0.02 0.01 -0.04 2.99 2.98 1ppqA17 LYS 961 HE3 0.01 0.02 0.03 -0.04 2.99 3.01 1ppqA17 SER 962 H -0.04 0.04 0.30 -0.55 8.46 8.23 1ppqA17 SER 962 HA -0.02 0.09 0.38 -0.75 4.49 4.19 1ppqA17 SER 962 HB2 -0.05 0.04 0.14 -0.04 3.95 4.04 1ppqA17 SER 962 HB3 -0.03 0.14 -0.11 -0.04 3.93 3.89 1ppqA17 CYS 963 H -0.02 0.15 0.20 -0.55 8.50 8.29 1ppqA17 CYS 963 HA -0.21 0.21 0.64 -0.75 4.58 4.48 1ppqA17 CYS 963 HB2 0.05 -0.03 -0.09 -0.04 2.97 2.86 1ppqA17 CYS 963 HB3 -0.67 0.04 -0.22 -0.04 2.97 2.08 1ppqA17 LYS 964 H -0.09 0.29 0.04 -0.55 8.42 8.10 1ppqA17 LYS 964 HA 0.10 0.06 0.61 -0.75 4.32 4.35 1ppqA17 LYS 964 HB2 0.02 0.01 0.21 -0.04 1.87 2.06 1ppqA17 LYS 964 HB3 0.07 0.05 0.04 -0.04 1.79 1.90 1ppqA17 LYS 964 HG2 -0.01 -0.01 -0.05 -0.04 1.46 1.35 1ppqA17 LYS 964 HG3 -0.08 0.07 0.03 -0.04 1.46 1.44 1ppqA17 LYS 964 HD2 -0.06 0.01 0.01 -0.04 1.69 1.61 1ppqA17 LYS 964 HD3 -0.10 0.01 0.06 -0.04 1.68 1.61 1ppqA17 LYS 964 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 1ppqA17 LYS 964 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.93 1ppqA17 THR 965 H 0.20 0.17 0.12 -0.55 8.28 8.23 1ppqA17 THR 965 HA 0.25 -0.01 0.21 -0.75 4.39 4.08 1ppqA17 THR 965 HB 0.06 -0.08 0.03 -0.04 4.32 4.29 1ppqA17 THR 965 HG23 0.06 0.01 0.02 -0.04 1.22 1.27 1ppqA17 PRO 966 HA 0.08 0.14 0.47 -0.51 4.44 4.62 1ppqA17 PRO 966 HB2 0.23 0.12 -0.10 -0.04 2.28 2.49 1ppqA17 PRO 966 HB3 0.06 0.02 0.04 -0.04 2.02 2.10 1ppqA17 PRO 966 HG2 -0.25 -0.01 -0.01 -0.04 2.03 1.72 1ppqA17 PRO 966 HG3 -0.27 -0.01 -0.05 -0.04 2.03 1.66 1ppqA17 PRO 966 HD2 -0.40 0.01 0.12 -0.04 3.68 3.37 1ppqA17 PRO 966 HD3 -1.00 0.09 0.09 -0.04 3.65 2.79 1ppqA17 PRO 967 HA -0.01 0.03 0.46 -0.51 4.44 4.41 1ppqA17 PRO 967 HB2 0.02 0.08 -0.10 -0.04 2.28 2.24 1ppqA17 PRO 967 HB3 0.02 0.02 0.06 -0.04 2.02 2.08 1ppqA17 PRO 967 HG2 0.06 0.02 0.02 -0.04 2.03 2.09 1ppqA17 PRO 967 HG3 0.05 0.03 0.05 -0.04 2.03 2.11 1ppqA17 PRO 967 HD2 0.09 0.06 0.19 -0.04 3.68 3.98 1ppqA17 PRO 967 HD3 0.06 0.20 0.19 -0.04 3.65 4.06 1ppqA17 ASP 968 H -0.04 0.08 0.13 -0.55 8.40 8.02 1ppqA17 ASP 968 HA -0.11 0.03 0.37 -0.75 4.63 4.17 1ppqA17 ASP 968 HB2 -0.06 0.32 0.11 -0.04 2.71 3.04 1ppqA17 ASP 968 HB3 -0.09 -0.11 0.16 -0.04 2.70 2.61 1ppqA17 PRO 969 HA 0.04 0.08 0.37 -0.51 4.44 4.42 1ppqA17 PRO 969 HB2 0.06 -0.08 0.10 -0.04 2.28 2.33 1ppqA17 PRO 969 HB3 0.10 0.09 0.05 -0.04 2.02 2.22 1ppqA17 PRO 969 HG2 0.11 -0.00 -0.24 -0.04 2.03 1.86 1ppqA17 PRO 969 HG3 0.39 0.04 -0.12 -0.04 2.03 2.30 1ppqA17 PRO 969 HD2 -0.05 -0.02 -0.14 -0.04 3.68 3.43 1ppqA17 PRO 969 HD3 0.13 0.32 0.13 -0.04 3.65 4.19 1ppqA17 VAL 970 H 0.02 0.11 0.11 -0.55 8.24 7.93 1ppqA17 VAL 970 HA -0.01 0.09 0.52 -0.75 4.13 3.97 1ppqA17 VAL 970 HB 0.00 0.02 0.12 -0.04 2.12 2.22 1ppqA17 VAL 970 HG13 0.00 0.01 0.05 -0.04 0.97 0.99 1ppqA17 VAL 970 HG23 -0.02 0.01 -0.03 -0.04 0.95 0.87 1ppqA17 ASN 971 H -0.04 0.16 0.19 -0.55 8.53 8.29 1ppqA17 ASN 971 HA -0.08 0.02 0.32 -0.75 4.76 4.27 1ppqA17 ASN 971 HB2 -0.19 0.18 -0.12 -0.04 2.88 2.70 1ppqA17 ASN 971 HB3 -0.28 -0.04 0.18 -0.04 2.79 2.60 1ppqA17 ASN 971 HD21 -0.18 0.10 -0.07 -0.04 7.03 6.83 1ppqA17 ASN 971 HD22 -0.05 -0.01 -0.04 -0.04 7.74 7.60 1ppqA17 GLY 972 H -0.04 0.27 -0.70 -0.55 8.43 7.42 1ppqA17 GLY 972 HA2 -0.04 0.09 0.89 -0.51 4.01 4.45 1ppqA17 GLY 972 HA3 -0.00 0.01 -0.01 -0.51 4.01 3.49 1ppqA17 MET 973 H -0.07 0.68 0.20 -0.55 8.47 8.73 1ppqA17 MET 973 HA -0.13 -0.00 0.60 -0.75 4.52 4.23 1ppqA17 MET 973 HB2 -0.07 0.03 0.03 -0.04 2.15 2.10 1ppqA17 MET 973 HB3 -0.06 0.05 -0.14 -0.04 2.03 1.85 1ppqA17 MET 973 HG2 -0.04 -0.05 -0.14 -0.04 2.63 2.36 1ppqA17 MET 973 HG3 -0.04 0.06 0.01 -0.04 2.56 2.55 1ppqA17 MET 973 HE3 -0.02 0.01 -0.04 -0.04 2.10 2.01 1ppqA17 VAL 974 H -0.24 0.09 0.07 -0.55 8.24 7.61 1ppqA17 VAL 974 HA -0.34 -0.01 0.44 -0.75 4.13 3.47 1ppqA17 VAL 974 HB -0.31 -0.07 0.10 -0.04 2.12 1.80 1ppqA17 VAL 974 HG13 -0.87 0.02 -0.06 -0.04 0.97 0.01 1ppqA17 VAL 974 HG23 -0.21 0.01 -0.06 -0.04 0.95 0.64 1ppqA17 HIS 975 H -0.11 0.34 0.06 -0.55 8.41 8.15 1ppqA17 HIS 975 HA -0.09 0.16 0.71 -0.75 4.63 4.66 1ppqA17 HIS 975 HB2 -0.08 0.13 -0.20 -0.04 3.26 3.07 1ppqA17 HIS 975 HB3 -0.07 -0.11 0.09 -0.04 3.20 3.06 1ppqA17 HIS 975 HD2 -0.03 -0.11 -0.21 -0.04 6.97 6.57 1ppqA17 HIS 975 HE1 -0.02 -0.02 -0.02 -0.04 7.75 7.64 1ppqA17 VAL 976 H -0.21 0.18 0.00 -0.55 8.24 7.66 1ppqA17 VAL 976 HA -0.09 -0.06 0.56 -0.75 4.13 3.79 1ppqA17 VAL 976 HB -0.05 0.01 -0.16 -0.04 2.12 1.87 1ppqA17 VAL 976 HG13 -0.11 -0.00 -0.05 -0.04 0.97 0.77 1ppqA17 VAL 976 HG23 -0.13 0.03 -0.08 -0.04 0.95 0.73 1ppqA17 ILE 977 H 0.01 0.04 0.17 -0.55 8.25 7.92 1ppqA17 ILE 977 HA 0.06 0.13 0.35 -0.75 4.18 3.96 1ppqA17 ILE 977 HB 0.05 -0.22 0.23 -0.04 1.89 1.90 1ppqA17 ILE 977 HG12 0.06 -0.10 -0.06 -0.04 1.49 1.35 1ppqA17 ILE 977 HG13 0.07 -0.10 0.04 -0.04 1.21 1.18 1ppqA17 ILE 977 HG23 0.05 0.03 -0.06 -0.04 0.93 0.90 1ppqA17 ILE 977 HD13 0.08 0.10 0.08 -0.04 0.88 1.10 1ppqA17 THR 978 H 0.02 -0.12 0.10 -0.55 8.28 7.74 1ppqA17 THR 978 HA -0.02 0.24 0.64 -0.75 4.39 4.49 1ppqA17 THR 978 HB 0.02 -0.07 -0.01 -0.04 4.32 4.22 1ppqA17 THR 978 HG23 0.00 0.00 -0.03 -0.04 1.22 1.16 1ppqA17 ASP 979 H 0.03 -0.06 0.19 -0.55 8.40 8.01 1ppqA17 ASP 979 HA 0.02 0.27 0.68 -0.75 4.63 4.84 1ppqA17 ASP 979 HB2 0.04 -0.02 -0.04 -0.04 2.71 2.64 1ppqA17 ASP 979 HB3 0.03 -0.08 0.08 -0.04 2.70 2.68 1ppqA17 ILE 980 H 0.05 0.22 0.02 -0.55 8.25 8.00 1ppqA17 ILE 980 HA 0.21 0.19 0.92 -0.75 4.18 4.75 1ppqA17 ILE 980 HB 0.09 0.02 0.21 -0.04 1.89 2.17 1ppqA17 ILE 980 HG12 0.10 0.02 -0.18 -0.04 1.49 1.38 1ppqA17 ILE 980 HG13 0.06 -0.07 -0.22 -0.04 1.21 0.93 1ppqA17 ILE 980 HG23 0.32 -0.02 0.04 -0.04 0.93 1.23 1ppqA17 ILE 980 HD13 0.06 0.02 -0.02 -0.04 0.88 0.90 1ppqA17 GLN 981 H 0.09 0.20 -0.17 -0.55 8.47 8.05 1ppqA17 GLN 981 HA 0.00 0.02 1.07 -0.75 4.36 4.70 1ppqA17 GLN 981 HB2 0.01 0.20 -0.21 -0.04 2.15 2.10 1ppqA17 GLN 981 HB3 0.02 -0.08 -0.18 -0.04 2.02 1.74 1ppqA17 GLN 981 HG2 0.05 -0.15 -0.10 -0.04 2.40 2.16 1ppqA17 GLN 981 HG3 0.03 0.08 -0.27 -0.04 2.39 2.19 1ppqA17 GLN 981 HE21 0.02 0.18 -0.09 -0.04 6.97 7.03 1ppqA17 GLN 981 HE22 0.03 -0.03 -0.13 -0.04 7.69 7.52 1ppqA17 VAL 982 H -0.05 0.32 0.27 -0.55 8.24 8.24 1ppqA17 VAL 982 HA -0.13 0.01 0.50 -0.75 4.13 3.76 1ppqA17 VAL 982 HB -0.11 0.01 0.13 -0.04 2.12 2.11 1ppqA17 VAL 982 HG13 -0.04 0.07 0.17 -0.04 0.97 1.14 1ppqA17 VAL 982 HG23 -0.07 0.07 -0.03 -0.04 0.95 0.87 1ppqA17 GLY 983 H -0.04 0.22 0.30 -0.55 8.43 8.36 1ppqA17 GLY 983 HA2 0.01 0.02 0.41 -0.51 4.01 3.93 1ppqA17 GLY 983 HA3 0.01 0.19 0.91 -0.51 4.01 4.61 1ppqA17 SER 984 H 0.06 0.31 0.04 -0.55 8.46 8.33 1ppqA17 SER 984 HA 0.08 0.16 0.60 -0.75 4.49 4.59 1ppqA17 SER 984 HB2 0.13 -0.15 0.18 -0.04 3.95 4.07 1ppqA17 SER 984 HB3 0.09 0.01 0.07 -0.04 3.93 4.07 1ppqA17 ARG 985 H 0.13 0.10 0.11 -0.55 8.46 8.25 1ppqA17 ARG 985 HA 0.26 0.18 0.92 -0.75 4.34 4.94 1ppqA17 ARG 985 HB2 0.12 0.05 -0.08 -0.04 1.90 1.95 1ppqA17 ARG 985 HB3 0.09 -0.06 0.22 -0.04 1.80 2.01 1ppqA17 ARG 985 HG2 0.10 0.04 0.04 -0.04 1.67 1.81 1ppqA17 ARG 985 HG3 0.16 0.17 0.15 -0.04 1.67 2.11 1ppqA17 ARG 985 HD2 0.09 -0.01 0.01 -0.04 3.22 3.27 1ppqA17 ARG 985 HD3 0.07 -0.03 0.05 -0.04 3.22 3.26 1ppqA17 ILE 986 H 0.15 0.04 0.06 -0.55 8.25 7.96 1ppqA17 ILE 986 HA 0.01 0.08 0.67 -0.75 4.18 4.19 1ppqA17 ILE 986 HB -0.21 0.04 0.04 -0.04 1.89 1.72 1ppqA17 ILE 986 HG12 -0.81 -0.08 -0.06 -0.04 1.49 0.51 1ppqA17 ILE 986 HG13 -0.40 0.04 -0.35 -0.04 1.21 0.46 1ppqA17 ILE 986 HG23 -0.07 -0.08 0.10 -0.04 0.93 0.83 1ppqA17 ILE 986 HD13 -1.27 0.01 -0.10 -0.04 0.88 -0.51 1ppqA17 THR 987 H -0.02 0.34 0.21 -0.55 8.28 8.26 1ppqA17 THR 987 HA 0.04 0.16 0.91 -0.75 4.39 4.75 1ppqA17 THR 987 HB 0.01 -0.02 0.09 -0.04 4.32 4.36 1ppqA17 THR 987 HG23 0.02 0.02 -0.06 -0.04 1.22 1.16 1ppqA17 TYR 988 H 0.09 0.33 -0.14 -0.55 8.29 8.02 1ppqA17 TYR 988 HA -0.05 0.12 0.77 -0.75 4.56 4.65 1ppqA17 TYR 988 HB2 -0.03 -0.04 -0.36 -0.04 3.06 2.58 1ppqA17 TYR 988 HB3 -0.01 -0.08 0.03 -0.04 2.98 2.88 1ppqA17 TYR 988 HD2 -0.08 -0.03 -0.30 -0.04 7.15 6.70 1ppqA17 TYR 988 HE2 -0.07 0.00 -0.16 -0.04 6.85 6.59 1ppqA17 SER 989 H -0.08 0.28 -0.02 -0.55 8.46 8.11 1ppqA17 SER 989 HA 0.05 0.11 0.92 -0.75 4.49 4.81 1ppqA17 SER 989 HB2 -0.01 0.09 0.02 -0.04 3.95 4.01 1ppqA17 SER 989 HB3 -0.02 -0.07 -0.05 -0.04 3.93 3.75 1ppqA17 CYS 990 H 0.05 0.11 0.12 -0.55 8.50 8.23 1ppqA17 CYS 990 HA 0.00 0.01 0.80 -0.75 4.58 4.64 1ppqA17 CYS 990 HB2 0.06 0.21 0.10 -0.04 2.97 3.30 1ppqA17 CYS 990 HB3 -0.00 -0.03 0.15 -0.04 2.97 3.04 1ppqA17 THR 991 H -0.08 0.37 0.26 -0.55 8.28 8.28 1ppqA17 THR 991 HA -0.02 0.04 0.54 -0.75 4.39 4.20 1ppqA17 THR 991 HB -0.09 0.05 0.12 -0.04 4.32 4.36 1ppqA17 THR 991 HG23 -0.39 0.01 -0.00 -0.04 1.22 0.80 1ppqA17 THR 992 H 0.02 0.12 0.13 -0.55 8.28 8.00 1ppqA17 THR 992 HA 0.05 0.01 0.36 -0.75 4.39 4.05 1ppqA17 THR 992 HB 0.03 -0.00 0.19 -0.04 4.32 4.50 1ppqA17 THR 992 HG23 0.02 0.00 -0.07 -0.04 1.22 1.12 1ppqA17 GLY 993 H 0.08 0.09 0.26 -0.55 8.43 8.31 1ppqA17 GLY 993 HA2 -0.01 -0.02 0.31 -0.51 4.01 3.79 1ppqA17 GLY 993 HA3 0.03 0.22 0.90 -0.51 4.01 4.64 1ppqA17 HIS 994 H 0.17 0.25 0.12 -0.55 8.41 8.40 1ppqA17 HIS 994 HA 0.00 0.16 0.66 -0.75 4.63 4.70 1ppqA17 HIS 994 HB2 0.01 0.02 0.00 -0.04 3.26 3.25 1ppqA17 HIS 994 HB3 0.01 -0.10 -0.59 -0.04 3.20 2.48 1ppqA17 HIS 994 HD2 0.01 0.23 -0.08 -0.04 6.97 7.08 1ppqA17 HIS 994 HE1 0.00 0.00 -0.16 -0.04 7.75 7.55 1ppqA17 ARG 995 H 0.01 0.35 0.15 -0.55 8.46 8.42 1ppqA17 ARG 995 HA 0.03 0.02 0.57 -0.75 4.34 4.21 1ppqA17 ARG 995 HB2 0.01 0.05 0.06 -0.04 1.90 1.97 1ppqA17 ARG 995 HB3 0.00 -0.05 0.08 -0.04 1.80 1.79 1ppqA17 ARG 995 HG2 -0.01 -0.06 -0.01 -0.04 1.67 1.55 1ppqA17 ARG 995 HG3 -0.00 0.25 0.05 -0.04 1.67 1.93 1ppqA17 ARG 995 HD2 0.00 -0.03 -0.14 -0.04 3.22 3.02 1ppqA17 ARG 995 HD3 0.01 -0.05 -0.50 -0.04 3.22 2.64 1ppqA17 LEU 996 H 0.02 0.08 0.23 -0.55 8.37 8.15 1ppqA17 LEU 996 HA 0.03 0.44 0.69 -0.75 4.35 4.76 1ppqA17 LEU 996 HB2 0.01 -0.03 0.14 -0.04 1.64 1.72 1ppqA17 LEU 996 HB3 0.00 -0.12 0.06 -0.04 1.64 1.54 1ppqA17 LEU 996 HG 0.05 0.02 0.10 -0.04 1.64 1.77 1ppqA17 LEU 996 HD13 0.05 -0.02 0.20 -0.04 0.93 1.12 1ppqA17 LEU 996 HD23 0.11 -0.01 -0.11 -0.04 0.89 0.84 1ppqA17 ILE 997 H 0.00 0.18 0.23 -0.55 8.25 8.12 1ppqA17 ILE 997 HA 0.00 0.24 0.91 -0.75 4.18 4.57 1ppqA17 ILE 997 HB -0.00 -0.07 0.26 -0.04 1.89 2.05 1ppqA17 ILE 997 HG12 0.01 0.00 -0.01 -0.04 1.49 1.45 1ppqA17 ILE 997 HG13 0.01 0.09 -0.19 -0.04 1.21 1.08 1ppqA17 ILE 997 HG23 0.00 0.01 0.06 -0.04 0.93 0.96 1ppqA17 ILE 997 HD13 0.02 0.00 -0.02 -0.04 0.88 0.84 1ppqA17 GLY 998 H -0.00 0.25 -0.39 -0.55 8.43 7.73 1ppqA17 GLY 998 HA2 0.00 0.17 0.53 -0.51 4.01 4.21 1ppqA17 GLY 998 HA3 -0.03 -0.00 0.35 -0.51 4.01 3.82 1ppqA17 HIS 999 H 0.04 0.13 0.20 -0.55 8.41 8.23 1ppqA17 HIS 999 HA -0.00 0.27 0.85 -0.75 4.63 4.99 1ppqA17 HIS 999 HB2 -0.01 -0.04 0.05 -0.04 3.26 3.22 1ppqA17 HIS 999 HB3 -0.01 0.13 0.12 -0.04 3.20 3.39 1ppqA17 HIS 999 HD2 0.01 0.04 0.00 -0.04 6.97 6.98 1ppqA17 HIS 999 HE1 0.06 -0.01 -0.17 -0.04 7.75 7.58 1ppqA17 SER 1000 H 0.01 -0.04 0.12 -0.55 8.46 8.00 1ppqA17 SER 1000 HA 0.04 0.11 0.39 -0.75 4.49 4.28 1ppqA17 SER 1000 HB2 -0.02 -0.06 -0.06 -0.04 3.95 3.77 1ppqA17 SER 1000 HB3 -0.08 0.25 0.07 -0.04 3.93 4.12 1ppqA17 SER 1001 H 0.12 0.05 -0.38 -0.55 8.46 7.71 1ppqA17 SER 1001 HA 0.11 -0.01 0.46 -0.75 4.49 4.29 1ppqA17 SER 1001 HB2 -0.01 0.20 -0.09 -0.04 3.95 4.00 1ppqA17 SER 1001 HB3 -0.00 0.00 -0.20 -0.04 3.93 3.69 1ppqA17 ALA 1002 H 0.16 0.54 0.18 -0.55 8.40 8.74 1ppqA17 ALA 1002 HA 0.22 0.02 0.57 -0.75 4.34 4.39 1ppqA17 ALA 1002 HB3 0.06 0.00 -0.19 -0.04 1.41 1.24 1ppqA17 GLU 1003 H 0.36 -0.00 0.14 -0.55 8.60 8.55 1ppqA17 GLU 1003 HA 0.39 0.21 0.81 -0.75 4.29 4.94 1ppqA17 GLU 1003 HB2 0.17 0.09 -0.09 -0.04 2.09 2.22 1ppqA17 GLU 1003 HB3 0.11 -0.08 0.10 -0.04 1.99 2.08 1ppqA17 GLU 1003 HG2 0.05 0.00 -0.29 -0.04 2.34 2.07 1ppqA17 GLU 1003 HG3 0.11 0.22 0.06 -0.04 2.34 2.69 1ppqA17 CYS 1004 H 0.06 0.20 0.09 -0.55 8.50 8.30 1ppqA17 CYS 1004 HA -0.82 0.23 0.47 -0.75 4.58 3.70 1ppqA17 CYS 1004 HB2 -1.80 -0.06 -0.02 -0.04 2.97 1.06 1ppqA17 CYS 1004 HB3 -0.41 -0.14 0.19 -0.04 2.97 2.56 1ppqA17 ILE 1005 H -0.19 0.44 0.48 -0.55 8.25 8.43 1ppqA17 ILE 1005 HA -0.08 0.18 0.83 -0.75 4.18 4.36 1ppqA17 ILE 1005 HB -0.04 -0.20 0.21 -0.04 1.89 1.82 1ppqA17 ILE 1005 HG12 -0.04 0.06 0.03 -0.04 1.49 1.50 1ppqA17 ILE 1005 HG13 -0.03 -0.06 -0.20 -0.04 1.21 0.88 1ppqA17 ILE 1005 HG23 -0.02 0.06 0.00 -0.04 0.93 0.93 1ppqA17 ILE 1005 HD13 -0.03 0.00 -0.06 -0.04 0.88 0.76 1ppqA17 LEU 1006 H -0.04 0.06 0.13 -0.55 8.37 7.97 1ppqA17 LEU 1006 HA -0.02 0.01 0.30 -0.75 4.35 3.88 1ppqA17 LEU 1006 HB2 0.03 0.10 -0.18 -0.04 1.64 1.54 1ppqA17 LEU 1006 HB3 0.02 -0.08 0.05 -0.04 1.64 1.58 1ppqA17 LEU 1006 HG -0.01 -0.05 -0.26 -0.04 1.64 1.28 1ppqA17 LEU 1006 HD13 0.03 -0.00 -0.07 -0.04 0.93 0.85 1ppqA17 LEU 1006 HD23 -0.03 0.01 0.03 -0.04 0.89 0.86 1ppqA17 SER 1007 H -0.02 0.12 0.11 -0.55 8.46 8.14 1ppqA17 SER 1007 HA -0.05 0.18 0.59 -0.75 4.49 4.45 1ppqA17 SER 1007 HB2 -0.02 -0.08 -0.15 -0.04 3.95 3.65 1ppqA17 SER 1007 HB3 -0.03 -0.08 0.10 -0.04 3.93 3.88 1ppqA17 GLY 1008 H -0.03 0.12 0.14 -0.55 8.43 8.11 1ppqA17 GLY 1008 HA2 -0.02 0.04 0.36 -0.51 4.01 3.89 1ppqA17 GLY 1008 HA3 -0.02 -0.05 0.46 -0.51 4.01 3.89 1ppqA17 ASN 1009 H -0.01 0.08 0.26 -0.55 8.53 8.32 1ppqA17 ASN 1009 HA -0.01 0.10 0.47 -0.75 4.76 4.56 1ppqA17 ASN 1009 HB2 -0.00 -0.03 0.14 -0.04 2.88 2.95 1ppqA17 ASN 1009 HB3 0.00 -0.02 0.11 -0.04 2.79 2.84 1ppqA17 ASN 1009 HD21 -0.00 -0.01 0.06 -0.04 7.03 7.03 1ppqA17 ASN 1009 HD22 0.00 -0.01 0.04 -0.04 7.74 7.74 1ppqA17 THR 1010 H -0.00 0.28 -0.12 -0.55 8.28 7.89 1ppqA17 THR 1010 HA 0.06 0.16 0.78 -0.75 4.39 4.63 1ppqA17 THR 1010 HB 0.12 -0.06 -0.01 -0.04 4.32 4.32 1ppqA17 THR 1010 HG23 0.09 -0.00 -0.03 -0.04 1.22 1.23 1ppqA17 ALA 1011 H -0.06 0.10 -0.06 -0.55 8.40 7.84 1ppqA17 ALA 1011 HA -0.13 0.21 0.36 -0.75 4.34 4.02 1ppqA17 ALA 1011 HB3 -0.19 0.04 -0.08 -0.04 1.41 1.14 1ppqA17 HIS 1012 H -0.12 0.43 0.10 -0.55 8.41 8.28 1ppqA17 HIS 1012 HA -0.17 0.24 0.90 -0.75 4.63 4.85 1ppqA17 HIS 1012 HB2 -0.07 -0.04 -0.12 -0.04 3.26 2.99 1ppqA17 HIS 1012 HB3 -0.01 0.08 0.04 -0.04 3.20 3.27 1ppqA17 HIS 1012 HD2 0.02 0.05 0.00 -0.04 6.97 7.00 1ppqA17 HIS 1012 HE1 -0.02 0.03 -0.00 -0.04 7.75 7.70 1ppqA17 TRP 1013 H 0.25 0.27 0.13 -0.55 7.97 8.07 1ppqA17 TRP 1013 HA 0.03 0.14 0.83 -0.75 4.62 4.87 1ppqA17 TRP 1013 HB2 0.05 0.16 0.11 -0.04 3.23 3.51 1ppqA17 TRP 1013 HB3 0.05 -0.13 0.01 -0.04 3.23 3.11 1ppqA17 TRP 1013 HD1 0.04 0.13 -0.04 -0.04 7.22 7.30 1ppqA17 TRP 1013 HE1 0.01 0.12 -0.89 -0.04 10.20 9.40 1ppqA17 TRP 1013 HE3 0.05 -0.14 -0.36 -0.04 7.59 7.09 1ppqA17 TRP 1013 HZ2 0.01 0.03 -0.24 -0.04 7.44 7.20 1ppqA17 TRP 1013 HZ3 0.04 -0.00 -0.15 -0.04 7.13 6.97 1ppqA17 TRP 1013 HH2 0.02 -0.01 -0.10 -0.04 7.19 7.06 1ppqA17 SER 1014 H 0.17 0.26 0.21 -0.55 8.46 8.55 1ppqA17 SER 1014 HA 0.01 0.06 0.20 -0.75 4.49 4.01 1ppqA17 SER 1014 HB2 -0.08 -0.07 0.09 -0.04 3.95 3.85 1ppqA17 SER 1014 HB3 -0.09 0.02 0.10 -0.04 3.93 3.91 1ppqA17 THR 1015 H 0.11 -0.15 -0.62 -0.55 8.28 7.07 1ppqA17 THR 1015 HA -0.11 0.05 0.58 -0.75 4.39 4.16 1ppqA17 THR 1015 HB 0.04 0.17 0.18 -0.04 4.32 4.66 1ppqA17 THR 1015 HG23 0.07 -0.06 -0.09 -0.04 1.22 1.10 1ppqA17 LYS 1016 H -0.03 0.05 0.17 -0.55 8.42 8.05 1ppqA17 LYS 1016 HA -0.00 0.19 0.74 -0.75 4.32 4.50 1ppqA17 LYS 1016 HB2 -0.02 0.07 0.06 -0.04 1.87 1.94 1ppqA17 LYS 1016 HB3 -0.01 0.00 0.08 -0.04 1.79 1.82 1ppqA17 LYS 1016 HG2 -0.03 -0.17 0.06 -0.04 1.46 1.28 1ppqA17 LYS 1016 HG3 -0.02 0.10 -0.09 -0.04 1.46 1.40 1ppqA17 LYS 1016 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1ppqA17 LYS 1016 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 1ppqA17 LYS 1016 HE2 -0.02 0.06 0.08 -0.04 2.99 3.07 1ppqA17 LYS 1016 HE3 -0.00 -0.13 0.08 -0.04 2.99 2.90 1ppqA17 PRO 1017 HA -0.14 0.06 0.36 -0.51 4.44 4.21 1ppqA17 PRO 1017 HB2 -0.01 0.04 0.11 -0.04 2.28 2.37 1ppqA17 PRO 1017 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 1ppqA17 PRO 1017 HG2 -0.01 0.01 0.13 -0.04 2.03 2.12 1ppqA17 PRO 1017 HG3 0.01 0.03 0.11 -0.04 2.03 2.14 1ppqA17 PRO 1017 HD2 -0.00 0.04 0.23 -0.04 3.68 3.91 1ppqA17 PRO 1017 HD3 0.01 0.16 0.20 -0.04 3.65 3.99 1ppqA17 PRO 1018 HA -0.07 0.20 0.32 -0.51 4.44 4.38 1ppqA17 PRO 1018 HB2 -0.09 -0.02 0.02 -0.04 2.28 2.16 1ppqA17 PRO 1018 HB3 -0.14 -0.12 0.01 -0.04 2.02 1.73 1ppqA17 PRO 1018 HG2 -0.38 0.04 -0.12 -0.04 2.03 1.53 1ppqA17 PRO 1018 HG3 -0.72 -0.07 0.02 -0.04 2.03 1.22 1ppqA17 PRO 1018 HD2 -0.55 0.08 0.13 -0.04 3.68 3.29 1ppqA17 PRO 1018 HD3 -0.53 0.30 0.21 -0.04 3.65 3.59 1ppqA17 ILE 1019 H -0.02 -0.04 0.20 -0.55 8.25 7.84 1ppqA17 ILE 1019 HA 0.02 0.24 0.87 -0.75 4.18 4.56 1ppqA17 ILE 1019 HB 0.02 -0.03 0.01 -0.04 1.89 1.85 1ppqA17 ILE 1019 HG12 -0.00 -0.02 -0.13 -0.04 1.49 1.30 1ppqA17 ILE 1019 HG13 0.01 0.01 -0.03 -0.04 1.21 1.15 1ppqA17 ILE 1019 HG23 0.03 -0.00 -0.02 -0.04 0.93 0.90 1ppqA17 ILE 1019 HD13 0.00 0.11 -0.21 -0.04 0.88 0.75 1ppqA17 CYS 1020 H 0.04 0.17 0.01 -0.55 8.50 8.17 1ppqA17 CYS 1020 HA 0.08 0.27 0.73 -0.75 4.58 4.90 1ppqA17 CYS 1020 HB2 -0.01 0.00 0.13 -0.04 2.97 3.06 1ppqA17 CYS 1020 HB3 0.01 0.00 0.01 -0.04 2.97 2.95 1ppqA17 GLN 1021 H 0.07 0.46 -0.11 -0.55 8.47 8.34 1ppqA17 GLN 1021 HA 0.10 0.10 0.76 -0.75 4.36 4.56 1ppqA17 GLN 1021 HB2 0.03 -0.06 -0.04 -0.04 2.15 2.04 1ppqA17 GLN 1021 HB3 0.02 0.05 0.02 -0.04 2.02 2.07 1ppqA17 GLN 1021 HG2 0.01 -0.03 -0.05 -0.04 2.40 2.28 1ppqA17 GLN 1021 HG3 -0.01 0.25 -0.20 -0.04 2.39 2.39 1ppqA17 GLN 1021 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 1ppqA17 GLN 1021 HE22 0.01 -0.03 0.01 -0.04 7.69 7.64 1ppqA17 ARG 1022 H -0.03 0.09 0.16 -0.55 8.46 8.12 1ppqA17 ARG 1022 HA -0.43 0.32 0.69 -0.75 4.34 4.17 1ppqA17 ARG 1022 HB2 -0.36 -0.03 0.14 -0.04 1.90 1.61 1ppqA17 ARG 1022 HB3 -0.12 -0.07 0.11 -0.04 1.80 1.67 1ppqA17 ARG 1022 HG2 -0.13 0.16 -0.19 -0.04 1.67 1.47 1ppqA17 ARG 1022 HG3 -0.29 0.14 0.15 -0.04 1.67 1.63 1ppqA17 ARG 1022 HD2 -0.08 0.00 0.01 -0.04 3.22 3.11 1ppqA17 ARG 1022 HD3 -0.12 -0.04 0.02 -0.04 3.22 3.04 1ppqA17 ILE 1023 H -0.13 0.28 0.21 -0.55 8.25 8.06 1ppqA17 ILE 1023 HA -0.04 0.06 0.41 -0.75 4.18 3.86 1ppqA17 ILE 1023 HB -0.05 0.02 0.12 -0.04 1.89 1.94 1ppqA17 ILE 1023 HG12 -0.02 0.01 0.05 -0.04 1.49 1.49 1ppqA17 ILE 1023 HG13 -0.04 -0.03 -0.04 -0.04 1.21 1.05 1ppqA17 ILE 1023 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.77 1ppqA17 ILE 1023 HD13 -0.01 -0.00 -0.04 -0.04 0.88 0.78 1ppqA17 PRO 1024 HA -0.03 0.12 0.24 -0.51 4.44 4.27 1ppqA17 PRO 1024 HB2 -0.01 0.00 0.08 -0.04 2.28 2.30 1ppqA17 PRO 1024 HB3 -0.02 0.04 0.07 -0.04 2.02 2.07 1ppqA17 PRO 1024 HG2 -0.01 0.00 0.06 -0.04 2.03 2.04 1ppqA17 PRO 1024 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 1ppqA17 PRO 1024 HD2 -0.02 0.03 0.18 -0.04 3.68 3.82 1ppqA17 PRO 1024 HD3 -0.02 0.24 0.18 -0.04 3.65 4.01