============================================================================= 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 -6.019 8.709 -0.555 -99.200 -91.000 TYR 32 0.840 -1.998 0.450 0.655 -99.200 -91.000 HIS 38 0.900 -16.552 -1.550 -0.759 -99.200 -91.000 HIS 43 0.900 -2.640 -3.497 1.327 -99.200 -91.000 HIS 56 0.900 8.679 -6.147 -3.639 -99.200 -91.000 TRP 57 1.040 4.596 -0.365 -0.735 -99.200 -91.000 TRP6 57 1.020 5.051 1.670 0.366 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ppqA16 GLU 957 HA -0.00 -0.00 0.22 -0.75 4.29 3.75 1ppqA16 GLU 957 HB2 -0.00 -0.00 0.06 -0.04 2.09 2.10 1ppqA16 GLU 957 HB3 -0.00 -0.02 -0.00 -0.04 1.99 1.92 1ppqA16 GLU 957 HG2 -0.00 0.01 -0.13 -0.04 2.34 2.18 1ppqA16 GLU 957 HG3 -0.00 -0.00 0.05 -0.04 2.34 2.34 1ppqA16 ALA 958 H -0.00 0.24 0.02 -0.55 8.40 8.11 1ppqA16 ALA 958 HA -0.00 0.20 0.87 -0.75 4.34 4.65 1ppqA16 ALA 958 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.44 1ppqA16 GLU 959 H -0.01 0.28 -0.19 -0.55 8.60 8.13 1ppqA16 GLU 959 HA -0.01 0.15 0.84 -0.75 4.29 4.52 1ppqA16 GLU 959 HB2 -0.01 0.03 -0.14 -0.04 2.09 1.93 1ppqA16 GLU 959 HB3 -0.02 0.02 0.03 -0.04 1.99 1.98 1ppqA16 GLU 959 HG2 -0.03 -0.10 -0.29 -0.04 2.34 1.88 1ppqA16 GLU 959 HG3 -0.02 0.02 -0.02 -0.04 2.34 2.28 1ppqA16 ALA 960 H -0.02 0.26 0.02 -0.55 8.40 8.12 1ppqA16 ALA 960 HA -0.02 0.12 0.81 -0.75 4.34 4.49 1ppqA16 ALA 960 HB3 -0.01 0.02 -0.05 -0.04 1.41 1.33 1ppqA16 LYS 961 H -0.04 0.17 0.06 -0.55 8.42 8.06 1ppqA16 LYS 961 HA -0.06 -0.04 0.33 -0.75 4.32 3.80 1ppqA16 LYS 961 HB2 -0.03 0.00 -0.04 -0.04 1.87 1.76 1ppqA16 LYS 961 HB3 -0.03 0.22 0.13 -0.04 1.79 2.07 1ppqA16 LYS 961 HG2 -0.03 0.04 0.09 -0.04 1.46 1.52 1ppqA16 LYS 961 HG3 -0.05 -0.13 0.10 -0.04 1.46 1.34 1ppqA16 LYS 961 HD2 -0.06 -0.05 0.04 -0.04 1.69 1.58 1ppqA16 LYS 961 HD3 -0.07 -0.02 0.01 -0.04 1.68 1.56 1ppqA16 LYS 961 HE2 -0.04 0.00 0.01 -0.04 2.99 2.92 1ppqA16 LYS 961 HE3 -0.03 0.02 0.02 -0.04 2.99 2.95 1ppqA16 SER 962 H -0.08 0.09 -0.10 -0.55 8.46 7.83 1ppqA16 SER 962 HA -0.06 0.13 0.68 -0.75 4.49 4.48 1ppqA16 SER 962 HB2 -0.03 -0.09 -0.06 -0.04 3.95 3.72 1ppqA16 SER 962 HB3 -0.02 0.10 0.02 -0.04 3.93 3.99 1ppqA16 CYS 963 H -0.16 0.14 0.01 -0.55 8.50 7.95 1ppqA16 CYS 963 HA -0.22 0.15 0.63 -0.75 4.58 4.40 1ppqA16 CYS 963 HB2 -0.74 -0.02 -0.17 -0.04 2.97 2.00 1ppqA16 CYS 963 HB3 -0.56 -0.08 -0.25 -0.04 2.97 2.04 1ppqA16 LYS 964 H -0.05 0.23 -0.01 -0.55 8.42 8.03 1ppqA16 LYS 964 HA 0.23 0.03 0.51 -0.75 4.32 4.33 1ppqA16 LYS 964 HB2 0.05 0.15 -0.27 -0.04 1.87 1.76 1ppqA16 LYS 964 HB3 0.02 0.00 0.01 -0.04 1.79 1.79 1ppqA16 LYS 964 HG2 0.07 0.02 -0.13 -0.04 1.46 1.38 1ppqA16 LYS 964 HG3 0.07 -0.01 -0.03 -0.04 1.46 1.45 1ppqA16 LYS 964 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 1ppqA16 LYS 964 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.61 1ppqA16 LYS 964 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 1ppqA16 LYS 964 HE3 0.02 0.03 -0.08 -0.04 2.99 2.92 1ppqA16 THR 965 H 0.53 0.08 0.03 -0.55 8.28 8.38 1ppqA16 THR 965 HA 0.16 0.24 0.82 -0.75 4.39 4.86 1ppqA16 THR 965 HB 0.73 -0.04 0.10 -0.04 4.32 5.06 1ppqA16 THR 965 HG23 0.27 0.01 -0.12 -0.04 1.22 1.33 1ppqA16 PRO 966 HA 0.11 0.12 0.23 -0.51 4.44 4.39 1ppqA16 PRO 966 HB2 -0.00 -0.04 0.04 -0.04 2.28 2.24 1ppqA16 PRO 966 HB3 0.16 0.03 0.03 -0.04 2.02 2.20 1ppqA16 PRO 966 HG2 -0.03 0.07 0.06 -0.04 2.03 2.08 1ppqA16 PRO 966 HG3 -0.36 0.01 -0.00 -0.04 2.03 1.63 1ppqA16 PRO 966 HD2 0.40 -0.30 0.16 -0.04 3.68 3.89 1ppqA16 PRO 966 HD3 0.08 0.13 0.12 -0.04 3.65 3.94 1ppqA16 PRO 967 HA 0.02 0.11 0.52 -0.51 4.44 4.59 1ppqA16 PRO 967 HB2 0.02 0.02 0.20 -0.04 2.28 2.48 1ppqA16 PRO 967 HB3 0.04 0.06 0.08 -0.04 2.02 2.15 1ppqA16 PRO 967 HG2 0.03 0.02 -0.02 -0.04 2.03 2.01 1ppqA16 PRO 967 HG3 0.05 0.04 0.07 -0.04 2.03 2.14 1ppqA16 PRO 967 HD2 0.06 -0.02 -0.04 -0.04 3.68 3.64 1ppqA16 PRO 967 HD3 0.08 0.36 0.22 -0.04 3.65 4.27 1ppqA16 ASP 968 H -0.01 0.28 -0.45 -0.55 8.40 7.68 1ppqA16 ASP 968 HA -0.04 -0.11 0.32 -0.75 4.63 4.05 1ppqA16 ASP 968 HB2 -0.04 -0.05 0.01 -0.04 2.71 2.59 1ppqA16 ASP 968 HB3 -0.02 0.19 0.01 -0.04 2.70 2.84 1ppqA16 PRO 969 HA -0.02 0.03 0.14 -0.51 4.44 4.07 1ppqA16 PRO 969 HB2 -0.03 -0.00 -0.34 -0.04 2.28 1.86 1ppqA16 PRO 969 HB3 -0.08 0.05 -0.10 -0.04 2.02 1.85 1ppqA16 PRO 969 HG2 0.11 -0.06 -0.19 -0.04 2.03 1.85 1ppqA16 PRO 969 HG3 0.11 0.06 -0.07 -0.04 2.03 2.09 1ppqA16 PRO 969 HD2 -0.04 -0.08 0.03 -0.04 3.68 3.55 1ppqA16 PRO 969 HD3 0.00 0.07 0.01 -0.04 3.65 3.69 1ppqA16 VAL 970 H -0.03 0.08 0.02 -0.55 8.24 7.76 1ppqA16 VAL 970 HA -0.03 0.05 0.40 -0.75 4.13 3.79 1ppqA16 VAL 970 HB -0.02 0.04 0.10 -0.04 2.12 2.19 1ppqA16 VAL 970 HG13 -0.04 -0.00 -0.03 -0.04 0.97 0.86 1ppqA16 VAL 970 HG23 -0.03 -0.00 -0.09 -0.04 0.95 0.79 1ppqA16 ASN 971 H -0.05 0.11 0.15 -0.55 8.53 8.19 1ppqA16 ASN 971 HA -0.09 -0.01 0.39 -0.75 4.76 4.29 1ppqA16 ASN 971 HB2 -0.15 0.16 -0.00 -0.04 2.88 2.84 1ppqA16 ASN 971 HB3 -0.27 -0.01 0.09 -0.04 2.79 2.56 1ppqA16 ASN 971 HD21 -0.08 0.03 -0.11 -0.04 7.03 6.83 1ppqA16 ASN 971 HD22 -0.04 0.00 -0.06 -0.04 7.74 7.60 1ppqA16 GLY 972 H -0.06 0.21 0.08 -0.55 8.43 8.11 1ppqA16 GLY 972 HA2 -0.04 0.02 0.13 -0.51 4.01 3.60 1ppqA16 GLY 972 HA3 -0.05 0.00 0.73 -0.51 4.01 4.18 1ppqA16 MET 973 H -0.02 0.11 0.10 -0.55 8.47 8.12 1ppqA16 MET 973 HA -0.09 0.11 0.52 -0.75 4.52 4.31 1ppqA16 MET 973 HB2 -0.22 0.07 0.03 -0.04 2.15 2.00 1ppqA16 MET 973 HB3 -0.10 0.16 -0.15 -0.04 2.03 1.91 1ppqA16 MET 973 HG2 -0.02 -0.09 -0.20 -0.04 2.63 2.28 1ppqA16 MET 973 HG3 -0.22 -0.01 -0.20 -0.04 2.56 2.09 1ppqA16 MET 973 HE3 -0.38 0.01 -0.08 -0.04 2.10 1.61 1ppqA16 VAL 974 H -0.17 0.17 0.17 -0.55 8.24 7.85 1ppqA16 VAL 974 HA -0.24 0.07 0.93 -0.75 4.13 4.14 1ppqA16 VAL 974 HB -0.27 -0.03 0.03 -0.04 2.12 1.80 1ppqA16 VAL 974 HG13 -0.20 0.00 0.01 -0.04 0.97 0.74 1ppqA16 VAL 974 HG23 -0.94 0.01 -0.20 -0.04 0.95 -0.22 1ppqA16 HIS 975 H -0.18 0.49 0.29 -0.55 8.41 8.47 1ppqA16 HIS 975 HA -0.12 0.17 0.97 -0.75 4.63 4.89 1ppqA16 HIS 975 HB2 -0.11 0.03 0.16 -0.04 3.26 3.30 1ppqA16 HIS 975 HB3 -0.08 0.08 -0.01 -0.04 3.20 3.15 1ppqA16 HIS 975 HD2 -0.09 -0.03 -0.03 -0.04 6.97 6.79 1ppqA16 HIS 975 HE1 -0.04 -0.00 -0.07 -0.04 7.75 7.59 1ppqA16 VAL 976 H -0.06 0.21 0.10 -0.55 8.24 7.94 1ppqA16 VAL 976 HA -0.09 0.00 0.72 -0.75 4.13 4.01 1ppqA16 VAL 976 HB -0.06 0.00 -0.06 -0.04 2.12 1.97 1ppqA16 VAL 976 HG13 -0.01 0.03 -0.12 -0.04 0.97 0.82 1ppqA16 VAL 976 HG23 0.04 -0.05 -0.28 -0.04 0.95 0.61 1ppqA16 ILE 977 H 0.00 0.06 0.12 -0.55 8.25 7.88 1ppqA16 ILE 977 HA 0.00 0.12 0.39 -0.75 4.18 3.94 1ppqA16 ILE 977 HB 0.04 -0.21 0.22 -0.04 1.89 1.90 1ppqA16 ILE 977 HG12 0.02 -0.13 -0.01 -0.04 1.49 1.32 1ppqA16 ILE 977 HG13 0.03 0.02 0.04 -0.04 1.21 1.27 1ppqA16 ILE 977 HG23 0.02 0.02 -0.06 -0.04 0.93 0.87 1ppqA16 ILE 977 HD13 0.00 0.04 0.05 -0.04 0.88 0.93 1ppqA16 THR 978 H 0.03 -0.06 0.11 -0.55 8.28 7.82 1ppqA16 THR 978 HA 0.01 0.25 0.74 -0.75 4.39 4.64 1ppqA16 THR 978 HB 0.02 -0.07 0.04 -0.04 4.32 4.27 1ppqA16 THR 978 HG23 0.01 0.01 -0.04 -0.04 1.22 1.16 1ppqA16 ASP 979 H 0.04 -0.01 0.21 -0.55 8.40 8.09 1ppqA16 ASP 979 HA 0.04 0.27 0.71 -0.75 4.63 4.89 1ppqA16 ASP 979 HB2 0.03 -0.03 -0.01 -0.04 2.71 2.67 1ppqA16 ASP 979 HB3 0.03 -0.03 0.10 -0.04 2.70 2.76 1ppqA16 ILE 980 H 0.05 0.24 0.04 -0.55 8.25 8.04 1ppqA16 ILE 980 HA 0.20 0.14 0.93 -0.75 4.18 4.70 1ppqA16 ILE 980 HB 0.10 0.07 0.22 -0.04 1.89 2.24 1ppqA16 ILE 980 HG12 0.16 -0.02 -0.21 -0.04 1.49 1.38 1ppqA16 ILE 980 HG13 0.08 -0.08 -0.30 -0.04 1.21 0.87 1ppqA16 ILE 980 HG23 0.38 -0.02 0.00 -0.04 0.93 1.24 1ppqA16 ILE 980 HD13 0.10 0.02 -0.05 -0.04 0.88 0.90 1ppqA16 GLN 981 H 0.05 0.13 -0.10 -0.55 8.47 8.01 1ppqA16 GLN 981 HA -0.04 0.21 0.90 -0.75 4.36 4.67 1ppqA16 GLN 981 HB2 0.00 0.01 0.02 -0.04 2.15 2.15 1ppqA16 GLN 981 HB3 -0.02 -0.01 0.22 -0.04 2.02 2.17 1ppqA16 GLN 981 HG2 -0.01 0.23 0.06 -0.04 2.40 2.64 1ppqA16 GLN 981 HG3 0.01 -0.23 -0.26 -0.04 2.39 1.87 1ppqA16 GLN 981 HE21 0.01 -0.06 -0.01 -0.04 6.97 6.86 1ppqA16 GLN 981 HE22 0.00 0.02 0.01 -0.04 7.69 7.68 1ppqA16 VAL 982 H -0.05 0.19 0.12 -0.55 8.24 7.96 1ppqA16 VAL 982 HA -0.09 0.14 0.49 -0.75 4.13 3.91 1ppqA16 VAL 982 HB -0.06 -0.04 0.12 -0.04 2.12 2.09 1ppqA16 VAL 982 HG13 -0.03 0.01 0.05 -0.04 0.97 0.97 1ppqA16 VAL 982 HG23 -0.04 0.04 0.01 -0.04 0.95 0.92 1ppqA16 GLY 983 H -0.03 0.29 0.24 -0.55 8.43 8.39 1ppqA16 GLY 983 HA2 0.01 0.03 0.38 -0.51 4.01 3.92 1ppqA16 GLY 983 HA3 0.01 0.14 0.63 -0.51 4.01 4.27 1ppqA16 SER 984 H 0.03 0.29 -0.46 -0.55 8.46 7.77 1ppqA16 SER 984 HA 0.08 0.08 0.51 -0.75 4.49 4.40 1ppqA16 SER 984 HB2 0.16 0.07 0.13 -0.04 3.95 4.27 1ppqA16 SER 984 HB3 0.15 -0.05 0.11 -0.04 3.93 4.11 1ppqA16 ARG 985 H 0.11 0.12 0.13 -0.55 8.46 8.27 1ppqA16 ARG 985 HA 0.24 0.17 0.97 -0.75 4.34 4.96 1ppqA16 ARG 985 HB2 0.10 0.05 -0.04 -0.04 1.90 1.97 1ppqA16 ARG 985 HB3 0.07 -0.06 0.23 -0.04 1.80 2.01 1ppqA16 ARG 985 HG2 0.07 -0.02 -0.01 -0.04 1.67 1.67 1ppqA16 ARG 985 HG3 0.12 0.36 0.18 -0.04 1.67 2.29 1ppqA16 ARG 985 HD2 0.05 -0.06 0.04 -0.04 3.22 3.21 1ppqA16 ARG 985 HD3 0.06 0.01 0.00 -0.04 3.22 3.25 1ppqA16 ILE 986 H 0.12 0.07 0.04 -0.55 8.25 7.92 1ppqA16 ILE 986 HA -0.05 0.09 0.67 -0.75 4.18 4.13 1ppqA16 ILE 986 HB -0.31 0.28 0.15 -0.04 1.89 1.98 1ppqA16 ILE 986 HG12 -0.77 -0.05 -0.04 -0.04 1.49 0.59 1ppqA16 ILE 986 HG13 -0.59 -0.01 -0.35 -0.04 1.21 0.21 1ppqA16 ILE 986 HG23 -0.04 -0.10 0.07 -0.04 0.93 0.82 1ppqA16 ILE 986 HD13 -1.10 0.00 -0.14 -0.04 0.88 -0.40 1ppqA16 THR 987 H -0.16 0.53 0.32 -0.55 8.28 8.42 1ppqA16 THR 987 HA 0.02 0.08 0.99 -0.75 4.39 4.72 1ppqA16 THR 987 HB 0.01 0.06 0.03 -0.04 4.32 4.37 1ppqA16 THR 987 HG23 0.01 0.02 -0.14 -0.04 1.22 1.07 1ppqA16 TYR 988 H 0.24 0.11 0.20 -0.55 8.29 8.28 1ppqA16 TYR 988 HA -0.02 0.10 0.98 -0.75 4.56 4.87 1ppqA16 TYR 988 HB2 -0.04 -0.06 0.10 -0.04 3.06 3.01 1ppqA16 TYR 988 HB3 -0.14 0.03 0.01 -0.04 2.98 2.84 1ppqA16 TYR 988 HD2 -0.09 -0.03 -0.07 -0.04 7.15 6.92 1ppqA16 TYR 988 HE2 -0.17 0.00 -0.15 -0.04 6.85 6.50 1ppqA16 SER 989 H 0.10 0.13 0.28 -0.55 8.46 8.42 1ppqA16 SER 989 HA 0.05 0.19 0.99 -0.75 4.49 4.96 1ppqA16 SER 989 HB2 0.13 0.03 0.13 -0.04 3.95 4.20 1ppqA16 SER 989 HB3 0.03 0.05 0.06 -0.04 3.93 4.03 1ppqA16 CYS 990 H 0.05 -0.10 0.19 -0.55 8.50 8.09 1ppqA16 CYS 990 HA -0.02 -0.04 0.43 -0.75 4.58 4.19 1ppqA16 CYS 990 HB2 -0.02 -0.15 -0.11 -0.04 2.97 2.65 1ppqA16 CYS 990 HB3 0.03 0.36 0.15 -0.04 2.97 3.47 1ppqA16 THR 991 H -0.10 0.65 0.23 -0.55 8.28 8.50 1ppqA16 THR 991 HA -0.02 -0.06 0.33 -0.75 4.39 3.88 1ppqA16 THR 991 HB -0.13 -0.13 -0.26 -0.04 4.32 3.76 1ppqA16 THR 991 HG23 -0.64 0.09 -0.08 -0.04 1.22 0.55 1ppqA16 THR 992 H 0.03 0.02 0.14 -0.55 8.28 7.92 1ppqA16 THR 992 HA 0.07 0.07 0.38 -0.75 4.39 4.15 1ppqA16 THR 992 HB 0.03 0.01 0.14 -0.04 4.32 4.46 1ppqA16 THR 992 HG23 0.04 -0.01 0.04 -0.04 1.22 1.25 1ppqA16 GLY 993 H 0.06 0.12 0.20 -0.55 8.43 8.27 1ppqA16 GLY 993 HA2 -0.02 -0.00 0.36 -0.51 4.01 3.84 1ppqA16 GLY 993 HA3 -0.01 0.15 0.71 -0.51 4.01 4.34 1ppqA16 HIS 994 H 0.14 0.20 -0.01 -0.55 8.41 8.19 1ppqA16 HIS 994 HA -0.00 0.23 0.81 -0.75 4.63 4.91 1ppqA16 HIS 994 HB2 -0.01 0.23 -0.02 -0.04 3.26 3.43 1ppqA16 HIS 994 HB3 -0.01 -0.16 -0.24 -0.04 3.20 2.74 1ppqA16 HIS 994 HD2 -0.01 -0.05 -0.29 -0.04 6.97 6.59 1ppqA16 HIS 994 HE1 -0.00 -0.01 -0.13 -0.04 7.75 7.56 1ppqA16 ARG 995 H 0.01 0.65 0.19 -0.55 8.46 8.76 1ppqA16 ARG 995 HA 0.03 0.13 0.90 -0.75 4.34 4.65 1ppqA16 ARG 995 HB2 0.01 -0.03 0.06 -0.04 1.90 1.90 1ppqA16 ARG 995 HB3 0.01 0.02 0.17 -0.04 1.80 1.96 1ppqA16 ARG 995 HG2 0.02 0.20 -0.16 -0.04 1.67 1.68 1ppqA16 ARG 995 HG3 0.02 -0.03 0.05 -0.04 1.67 1.67 1ppqA16 ARG 995 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1ppqA16 ARG 995 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 1ppqA16 LEU 996 H 0.03 0.19 0.15 -0.55 8.37 8.19 1ppqA16 LEU 996 HA 0.00 0.16 0.37 -0.75 4.35 4.12 1ppqA16 LEU 996 HB2 -0.04 -0.14 0.06 -0.04 1.64 1.48 1ppqA16 LEU 996 HB3 -0.04 0.09 0.09 -0.04 1.64 1.74 1ppqA16 LEU 996 HG 0.03 0.06 0.13 -0.04 1.64 1.82 1ppqA16 LEU 996 HD13 0.04 -0.04 -0.10 -0.04 0.93 0.79 1ppqA16 LEU 996 HD23 0.03 0.00 -0.06 -0.04 0.89 0.83 1ppqA16 ILE 997 H 0.00 0.23 -0.13 -0.55 8.25 7.80 1ppqA16 ILE 997 HA 0.02 0.20 0.87 -0.75 4.18 4.52 1ppqA16 ILE 997 HB 0.01 -0.04 0.07 -0.04 1.89 1.89 1ppqA16 ILE 997 HG12 0.02 0.01 -0.39 -0.04 1.49 1.08 1ppqA16 ILE 997 HG13 0.01 -0.02 -0.12 -0.04 1.21 1.04 1ppqA16 ILE 997 HG23 0.01 0.01 -0.09 -0.04 0.93 0.82 1ppqA16 ILE 997 HD13 0.01 0.05 -0.08 -0.04 0.88 0.82 1ppqA16 GLY 998 H 0.03 0.20 -0.15 -0.55 8.43 7.97 1ppqA16 GLY 998 HA2 0.01 0.05 0.28 -0.51 4.01 3.85 1ppqA16 GLY 998 HA3 0.03 0.25 0.78 -0.51 4.01 4.56 1ppqA16 HIS 999 H 0.13 0.01 -0.19 -0.55 8.41 7.82 1ppqA16 HIS 999 HA -0.11 0.14 0.24 -0.75 4.63 4.15 1ppqA16 HIS 999 HB2 -0.16 -0.07 0.10 -0.04 3.26 3.08 1ppqA16 HIS 999 HB3 -0.24 -0.10 -0.03 -0.04 3.20 2.78 1ppqA16 HIS 999 HD2 -0.16 0.01 -0.21 -0.04 6.97 6.56 1ppqA16 HIS 999 HE1 -0.71 -0.06 -0.13 -0.04 7.75 6.80 1ppqA16 SER 1000 H 0.10 -0.02 0.02 -0.55 8.46 8.01 1ppqA16 SER 1000 HA 0.07 -0.03 0.34 -0.75 4.49 4.12 1ppqA16 SER 1000 HB2 0.04 -0.02 0.16 -0.04 3.95 4.09 1ppqA16 SER 1000 HB3 0.04 -0.09 -0.09 -0.04 3.93 3.74 1ppqA16 SER 1001 H 0.18 -0.14 -0.08 -0.55 8.46 7.86 1ppqA16 SER 1001 HA 0.24 -0.11 0.39 -0.75 4.49 4.25 1ppqA16 SER 1001 HB2 0.08 -0.11 -0.05 -0.04 3.95 3.83 1ppqA16 SER 1001 HB3 0.08 0.31 0.12 -0.04 3.93 4.39 1ppqA16 ALA 1002 H 0.17 0.31 0.16 -0.55 8.40 8.49 1ppqA16 ALA 1002 HA 0.14 0.34 0.73 -0.75 4.34 4.80 1ppqA16 ALA 1002 HB3 0.26 -0.09 -0.16 -0.04 1.41 1.38 1ppqA16 GLU 1003 H 0.29 -0.03 0.18 -0.55 8.60 8.49 1ppqA16 GLU 1003 HA 0.28 0.26 0.90 -0.75 4.29 4.98 1ppqA16 GLU 1003 HB2 0.11 0.10 -0.12 -0.04 2.09 2.14 1ppqA16 GLU 1003 HB3 0.09 -0.03 0.08 -0.04 1.99 2.10 1ppqA16 GLU 1003 HG2 0.04 -0.01 -0.35 -0.04 2.34 1.98 1ppqA16 GLU 1003 HG3 0.08 0.10 -0.02 -0.04 2.34 2.46 1ppqA16 CYS 1004 H 0.14 0.44 0.12 -0.55 8.50 8.66 1ppqA16 CYS 1004 HA -0.85 0.02 0.25 -0.75 4.58 3.25 1ppqA16 CYS 1004 HB2 -0.88 -0.00 -0.01 -0.04 2.97 2.04 1ppqA16 CYS 1004 HB3 -0.23 -0.03 0.16 -0.04 2.97 2.83 1ppqA16 ILE 1005 H -0.23 0.59 0.41 -0.55 8.25 8.48 1ppqA16 ILE 1005 HA -0.09 0.07 0.98 -0.75 4.18 4.39 1ppqA16 ILE 1005 HB -0.03 0.04 0.01 -0.04 1.89 1.87 1ppqA16 ILE 1005 HG12 -0.01 0.13 0.20 -0.04 1.49 1.78 1ppqA16 ILE 1005 HG13 -0.02 -0.04 0.06 -0.04 1.21 1.17 1ppqA16 ILE 1005 HG23 -0.01 0.02 -0.18 -0.04 0.93 0.71 1ppqA16 ILE 1005 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 1ppqA16 LEU 1006 H -0.07 0.15 0.15 -0.55 8.37 8.06 1ppqA16 LEU 1006 HA -0.05 0.02 0.68 -0.75 4.35 4.24 1ppqA16 LEU 1006 HB2 -0.04 0.05 0.08 -0.04 1.64 1.69 1ppqA16 LEU 1006 HB3 -0.04 0.02 -0.04 -0.04 1.64 1.53 1ppqA16 LEU 1006 HG -0.10 -0.08 -0.15 -0.04 1.64 1.27 1ppqA16 LEU 1006 HD13 -0.08 -0.01 -0.00 -0.04 0.93 0.80 1ppqA16 LEU 1006 HD23 -0.05 0.02 -0.05 -0.04 0.89 0.76 1ppqA16 SER 1007 H 0.03 0.25 0.16 -0.55 8.46 8.36 1ppqA16 SER 1007 HA -0.00 0.19 0.74 -0.75 4.49 4.66 1ppqA16 SER 1007 HB2 -0.01 0.00 0.18 -0.04 3.95 4.08 1ppqA16 SER 1007 HB3 0.00 0.07 -0.15 -0.04 3.93 3.81 1ppqA16 GLY 1008 H 0.01 0.10 -0.00 -0.55 8.43 7.98 1ppqA16 GLY 1008 HA2 0.00 0.10 0.30 -0.51 4.01 3.90 1ppqA16 GLY 1008 HA3 0.02 0.08 0.63 -0.51 4.01 4.23 1ppqA16 ASN 1009 H 0.02 0.20 0.14 -0.55 8.53 8.35 1ppqA16 ASN 1009 HA -0.00 0.18 0.72 -0.75 4.76 4.90 1ppqA16 ASN 1009 HB2 0.00 0.00 0.08 -0.04 2.88 2.93 1ppqA16 ASN 1009 HB3 0.01 0.02 0.06 -0.04 2.79 2.84 1ppqA16 ASN 1009 HD21 0.01 -0.01 0.01 -0.04 7.03 6.99 1ppqA16 ASN 1009 HD22 -0.00 0.03 0.03 -0.04 7.74 7.77 1ppqA16 THR 1010 H 0.03 0.05 -0.17 -0.55 8.28 7.64 1ppqA16 THR 1010 HA -0.07 0.18 0.73 -0.75 4.39 4.47 1ppqA16 THR 1010 HB 0.08 -0.03 -0.07 -0.04 4.32 4.25 1ppqA16 THR 1010 HG23 -0.28 0.05 -0.10 -0.04 1.22 0.86 1ppqA16 ALA 1011 H -0.19 0.21 0.01 -0.55 8.40 7.88 1ppqA16 ALA 1011 HA -0.12 0.05 0.64 -0.75 4.34 4.16 1ppqA16 ALA 1011 HB3 -0.24 -0.01 -0.22 -0.04 1.41 0.90 1ppqA16 HIS 1012 H -0.06 0.59 0.31 -0.55 8.41 8.71 1ppqA16 HIS 1012 HA -0.18 0.09 0.88 -0.75 4.63 4.67 1ppqA16 HIS 1012 HB2 -0.04 0.05 0.02 -0.04 3.26 3.25 1ppqA16 HIS 1012 HB3 0.02 0.05 0.06 -0.04 3.20 3.29 1ppqA16 HIS 1012 HD2 -0.04 0.10 -0.16 -0.04 6.97 6.82 1ppqA16 HIS 1012 HE1 0.02 0.02 -0.08 -0.04 7.75 7.66 1ppqA16 TRP 1013 H 0.27 0.13 0.12 -0.55 7.97 7.95 1ppqA16 TRP 1013 HA 0.05 0.18 0.57 -0.75 4.62 4.66 1ppqA16 TRP 1013 HB2 0.05 0.11 0.02 -0.04 3.23 3.38 1ppqA16 TRP 1013 HB3 0.08 -0.06 -0.04 -0.04 3.23 3.17 1ppqA16 TRP 1013 HD1 0.09 0.06 0.02 -0.04 7.22 7.36 1ppqA16 TRP 1013 HE1 0.04 -0.21 -0.05 -0.04 10.20 9.94 1ppqA16 TRP 1013 HE3 0.08 -0.06 -0.38 -0.04 7.59 7.19 1ppqA16 TRP 1013 HZ2 0.01 0.09 -0.16 -0.04 7.44 7.34 1ppqA16 TRP 1013 HZ3 0.04 0.04 -0.14 -0.04 7.13 7.03 1ppqA16 TRP 1013 HH2 0.01 0.02 -0.08 -0.04 7.19 7.10 1ppqA16 SER 1014 H 0.27 -0.07 0.17 -0.55 8.46 8.29 1ppqA16 SER 1014 HA 0.06 0.15 0.43 -0.75 4.49 4.38 1ppqA16 SER 1014 HB2 0.09 -0.08 0.24 -0.04 3.95 4.16 1ppqA16 SER 1014 HB3 0.04 0.06 0.23 -0.04 3.93 4.22 1ppqA16 THR 1015 H 0.06 0.30 -0.92 -0.55 8.28 7.16 1ppqA16 THR 1015 HA -0.17 0.21 0.79 -0.75 4.39 4.47 1ppqA16 THR 1015 HB -1.19 0.04 -0.17 -0.04 4.32 2.95 1ppqA16 THR 1015 HG23 -0.15 -0.03 -0.31 -0.04 1.22 0.69 1ppqA16 LYS 1016 H -0.12 0.14 -0.00 -0.55 8.42 7.88 1ppqA16 LYS 1016 HA -0.03 0.06 0.39 -0.75 4.32 3.99 1ppqA16 LYS 1016 HB2 -0.01 0.02 0.10 -0.04 1.87 1.94 1ppqA16 LYS 1016 HB3 -0.03 -0.03 0.08 -0.04 1.79 1.77 1ppqA16 LYS 1016 HG2 0.01 0.21 -0.33 -0.04 1.46 1.31 1ppqA16 LYS 1016 HG3 -0.00 -0.01 -0.03 -0.04 1.46 1.38 1ppqA16 LYS 1016 HD2 -0.10 -0.15 -0.06 -0.04 1.69 1.34 1ppqA16 LYS 1016 HD3 -0.01 -0.09 -0.00 -0.04 1.68 1.55 1ppqA16 LYS 1016 HE2 -0.03 -0.03 0.04 -0.04 2.99 2.92 1ppqA16 LYS 1016 HE3 -0.03 0.15 0.06 -0.04 2.99 3.13 1ppqA16 PRO 1017 HA 0.09 0.03 0.33 -0.51 4.44 4.38 1ppqA16 PRO 1017 HB2 0.03 0.02 0.01 -0.04 2.28 2.30 1ppqA16 PRO 1017 HB3 0.04 0.04 0.07 -0.04 2.02 2.12 1ppqA16 PRO 1017 HG2 0.02 0.02 0.07 -0.04 2.03 2.09 1ppqA16 PRO 1017 HG3 0.03 0.04 0.09 -0.04 2.03 2.15 1ppqA16 PRO 1017 HD2 0.01 0.07 0.17 -0.04 3.68 3.89 1ppqA16 PRO 1017 HD3 0.02 0.12 0.17 -0.04 3.65 3.91 1ppqA16 PRO 1018 HA -0.21 -0.02 0.27 -0.51 4.44 3.97 1ppqA16 PRO 1018 HB2 -0.12 -0.02 -0.03 -0.04 2.28 2.08 1ppqA16 PRO 1018 HB3 -0.46 -0.03 0.02 -0.04 2.02 1.51 1ppqA16 PRO 1018 HG2 -0.03 -0.02 -0.00 -0.04 2.03 1.94 1ppqA16 PRO 1018 HG3 -0.10 0.02 0.00 -0.04 2.03 1.92 1ppqA16 PRO 1018 HD2 0.03 0.10 0.13 -0.04 3.68 3.90 1ppqA16 PRO 1018 HD3 0.12 0.13 0.14 -0.04 3.65 4.00 1ppqA16 ILE 1019 H -0.09 0.05 0.17 -0.55 8.25 7.83 1ppqA16 ILE 1019 HA -0.02 0.21 0.72 -0.75 4.18 4.33 1ppqA16 ILE 1019 HB 0.01 -0.10 0.06 -0.04 1.89 1.82 1ppqA16 ILE 1019 HG12 0.01 0.07 -0.19 -0.04 1.49 1.33 1ppqA16 ILE 1019 HG13 0.03 0.09 -0.32 -0.04 1.21 0.97 1ppqA16 ILE 1019 HG23 0.01 0.00 0.05 -0.04 0.93 0.95 1ppqA16 ILE 1019 HD13 0.02 0.06 0.02 -0.04 0.88 0.93 1ppqA16 CYS 1020 H 0.01 0.28 0.11 -0.55 8.50 8.35 1ppqA16 CYS 1020 HA 0.03 0.04 0.48 -0.75 4.58 4.38 1ppqA16 CYS 1020 HB2 0.01 0.01 -0.06 -0.04 2.97 2.89 1ppqA16 CYS 1020 HB3 0.11 0.02 -0.19 -0.04 2.97 2.88 1ppqA16 GLN 1021 H 0.05 0.42 -0.18 -0.55 8.47 8.21 1ppqA16 GLN 1021 HA 0.03 0.12 0.93 -0.75 4.36 4.69 1ppqA16 GLN 1021 HB2 0.01 -0.05 -0.06 -0.04 2.15 2.01 1ppqA16 GLN 1021 HB3 0.01 0.11 0.15 -0.04 2.02 2.24 1ppqA16 GLN 1021 HG2 -0.01 0.16 -0.23 -0.04 2.40 2.27 1ppqA16 GLN 1021 HG3 0.00 -0.04 0.03 -0.04 2.39 2.34 1ppqA16 GLN 1021 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 1ppqA16 GLN 1021 HE22 0.00 -0.03 -0.02 -0.04 7.69 7.60 1ppqA16 ARG 1022 H -0.00 0.13 0.13 -0.55 8.46 8.16 1ppqA16 ARG 1022 HA -0.38 0.18 0.52 -0.75 4.34 3.91 1ppqA16 ARG 1022 HB2 -0.07 -0.01 0.10 -0.04 1.90 1.88 1ppqA16 ARG 1022 HB3 -0.06 -0.05 0.11 -0.04 1.80 1.77 1ppqA16 ARG 1022 HG2 -0.11 0.04 -0.37 -0.04 1.67 1.19 1ppqA16 ARG 1022 HG3 -0.23 0.07 0.02 -0.04 1.67 1.49 1ppqA16 ARG 1022 HD2 -0.05 0.01 -0.06 -0.04 3.22 3.09 1ppqA16 ARG 1022 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1ppqA16 ILE 1023 H -0.22 0.52 0.31 -0.55 8.25 8.32 1ppqA16 ILE 1023 HA -0.05 0.11 0.66 -0.75 4.18 4.15 1ppqA16 ILE 1023 HB -0.07 0.01 0.17 -0.04 1.89 1.95 1ppqA16 ILE 1023 HG12 -0.03 0.02 -0.04 -0.04 1.49 1.40 1ppqA16 ILE 1023 HG13 -0.07 0.08 -0.09 -0.04 1.21 1.08 1ppqA16 ILE 1023 HG23 -0.03 -0.02 -0.10 -0.04 0.93 0.75 1ppqA16 ILE 1023 HD13 -0.02 -0.03 -0.13 -0.04 0.88 0.66 1ppqA16 PRO 1024 HA -0.03 0.10 0.22 -0.51 4.44 4.22 1ppqA16 PRO 1024 HB2 -0.02 0.01 0.07 -0.04 2.28 2.30 1ppqA16 PRO 1024 HB3 -0.02 0.03 0.05 -0.04 2.02 2.03 1ppqA16 PRO 1024 HG2 -0.02 0.00 0.07 -0.04 2.03 2.04 1ppqA16 PRO 1024 HG3 -0.02 0.03 0.07 -0.04 2.03 2.08 1ppqA16 PRO 1024 HD2 -0.03 0.04 0.22 -0.04 3.68 3.87 1ppqA16 PRO 1024 HD3 -0.03 0.36 0.24 -0.04 3.65 4.18