============================================================================= 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 -5.271 6.920 2.193 -99.200 -91.000 TYR 32 0.840 -3.350 -0.189 -0.887 -99.200 -91.000 HIS 38 0.900 -16.879 -1.237 -0.792 -99.200 -91.000 HIS 43 0.900 0.040 -6.726 6.807 -99.200 -91.000 HIS 56 0.900 8.340 -6.646 -0.938 -99.200 -91.000 TRP 57 1.040 4.768 0.032 -1.447 -99.200 -91.000 TRP6 57 1.020 5.528 1.864 -0.170 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ppqA18 GLU 957 HA -0.00 -0.10 0.17 -0.75 4.29 3.60 1ppqA18 GLU 957 HB2 -0.01 0.01 0.08 -0.04 2.09 2.13 1ppqA18 GLU 957 HB3 -0.01 -0.01 -0.04 -0.04 1.99 1.89 1ppqA18 GLU 957 HG2 -0.01 0.00 0.00 -0.04 2.34 2.30 1ppqA18 GLU 957 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.30 1ppqA18 ALA 958 H -0.00 0.09 0.01 -0.55 8.40 7.95 1ppqA18 ALA 958 HA -0.00 -0.02 0.37 -0.75 4.34 3.94 1ppqA18 ALA 958 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 1ppqA18 GLU 959 H -0.01 0.39 0.41 -0.55 8.60 8.84 1ppqA18 GLU 959 HA -0.00 0.07 0.87 -0.75 4.29 4.47 1ppqA18 GLU 959 HB2 -0.01 0.00 0.15 -0.04 2.09 2.19 1ppqA18 GLU 959 HB3 -0.01 0.09 0.03 -0.04 1.99 2.06 1ppqA18 GLU 959 HG2 -0.00 0.01 -0.04 -0.04 2.34 2.27 1ppqA18 GLU 959 HG3 -0.01 -0.08 -0.03 -0.04 2.34 2.18 1ppqA18 ALA 960 H -0.00 0.11 0.14 -0.55 8.40 8.10 1ppqA18 ALA 960 HA -0.00 0.12 0.66 -0.75 4.34 4.37 1ppqA18 ALA 960 HB3 0.01 -0.01 0.04 -0.04 1.41 1.40 1ppqA18 LYS 961 H -0.00 0.03 0.09 -0.55 8.42 7.98 1ppqA18 LYS 961 HA -0.02 -0.10 0.20 -0.75 4.32 3.65 1ppqA18 LYS 961 HB2 0.01 0.32 0.04 -0.04 1.87 2.19 1ppqA18 LYS 961 HB3 0.02 0.04 -0.07 -0.04 1.79 1.74 1ppqA18 LYS 961 HG2 0.04 -0.22 -0.18 -0.04 1.46 1.06 1ppqA18 LYS 961 HG3 0.02 -0.04 -0.32 -0.04 1.46 1.08 1ppqA18 LYS 961 HD2 0.03 0.10 -0.09 -0.04 1.69 1.70 1ppqA18 LYS 961 HD3 0.06 0.05 -0.03 -0.04 1.68 1.72 1ppqA18 LYS 961 HE2 0.06 -0.43 0.11 -0.04 2.99 2.69 1ppqA18 LYS 961 HE3 0.03 0.04 -0.01 -0.04 2.99 3.01 1ppqA18 SER 962 H -0.09 -0.05 0.13 -0.55 8.46 7.90 1ppqA18 SER 962 HA -0.05 0.26 0.72 -0.75 4.49 4.66 1ppqA18 SER 962 HB2 -0.06 0.12 -0.22 -0.04 3.95 3.74 1ppqA18 SER 962 HB3 -0.12 -0.08 -0.06 -0.04 3.93 3.63 1ppqA18 CYS 963 H -0.20 -0.13 0.12 -0.55 8.50 7.74 1ppqA18 CYS 963 HA -0.30 0.48 0.67 -0.75 4.58 4.67 1ppqA18 CYS 963 HB2 -0.94 0.03 0.03 -0.04 2.97 2.05 1ppqA18 CYS 963 HB3 -1.64 0.03 -0.21 -0.04 2.97 1.11 1ppqA18 LYS 964 H -0.08 0.27 0.16 -0.55 8.42 8.22 1ppqA18 LYS 964 HA 0.10 0.03 0.49 -0.75 4.32 4.19 1ppqA18 LYS 964 HB2 0.08 -0.02 0.11 -0.04 1.87 2.01 1ppqA18 LYS 964 HB3 0.09 0.06 0.00 -0.04 1.79 1.90 1ppqA18 LYS 964 HG2 0.03 -0.00 -0.03 -0.04 1.46 1.41 1ppqA18 LYS 964 HG3 0.00 0.07 0.05 -0.04 1.46 1.54 1ppqA18 LYS 964 HD2 0.03 0.00 -0.00 -0.04 1.69 1.68 1ppqA18 LYS 964 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 1ppqA18 LYS 964 HE2 0.00 0.04 0.03 -0.04 2.99 3.02 1ppqA18 LYS 964 HE3 0.04 -0.00 0.02 -0.04 2.99 3.01 1ppqA18 THR 965 H 0.21 0.08 0.13 -0.55 8.28 8.15 1ppqA18 THR 965 HA 0.46 0.01 0.30 -0.75 4.39 4.40 1ppqA18 THR 965 HB 0.09 0.06 -0.01 -0.04 4.32 4.42 1ppqA18 THR 965 HG23 0.16 -0.01 0.04 -0.04 1.22 1.37 1ppqA18 PRO 966 HA 0.17 0.14 0.35 -0.51 4.44 4.58 1ppqA18 PRO 966 HB2 0.29 -0.01 -0.10 -0.04 2.28 2.41 1ppqA18 PRO 966 HB3 0.03 0.08 0.02 -0.04 2.02 2.12 1ppqA18 PRO 966 HG2 -0.19 -0.06 -0.00 -0.04 2.03 1.73 1ppqA18 PRO 966 HG3 -0.52 0.02 0.04 -0.04 2.03 1.52 1ppqA18 PRO 966 HD2 -0.09 0.05 0.12 -0.04 3.68 3.71 1ppqA18 PRO 966 HD3 -0.15 0.07 0.15 -0.04 3.65 3.68 1ppqA18 PRO 967 HA 0.05 0.02 0.43 -0.51 4.44 4.43 1ppqA18 PRO 967 HB2 0.04 0.05 -0.09 -0.04 2.28 2.24 1ppqA18 PRO 967 HB3 0.05 0.02 0.07 -0.04 2.02 2.11 1ppqA18 PRO 967 HG2 0.05 0.02 0.08 -0.04 2.03 2.14 1ppqA18 PRO 967 HG3 0.05 0.02 0.06 -0.04 2.03 2.12 1ppqA18 PRO 967 HD2 0.09 0.06 0.18 -0.04 3.68 3.96 1ppqA18 PRO 967 HD3 0.10 0.19 0.17 -0.04 3.65 4.07 1ppqA18 ASP 968 H 0.03 0.09 0.14 -0.55 8.40 8.11 1ppqA18 ASP 968 HA 0.05 0.01 0.23 -0.75 4.63 4.17 1ppqA18 ASP 968 HB2 -0.02 -0.06 0.19 -0.04 2.71 2.78 1ppqA18 ASP 968 HB3 -0.05 0.28 0.02 -0.04 2.70 2.91 1ppqA18 PRO 969 HA 0.03 0.07 0.31 -0.51 4.44 4.34 1ppqA18 PRO 969 HB2 0.05 0.03 -0.12 -0.04 2.28 2.20 1ppqA18 PRO 969 HB3 0.04 0.07 0.09 -0.04 2.02 2.18 1ppqA18 PRO 969 HG2 0.17 -0.06 -0.13 -0.04 2.03 1.96 1ppqA18 PRO 969 HG3 0.09 0.13 0.02 -0.04 2.03 2.23 1ppqA18 PRO 969 HD2 0.12 -0.04 -0.09 -0.04 3.68 3.63 1ppqA18 PRO 969 HD3 0.22 0.28 0.15 -0.04 3.65 4.26 1ppqA18 VAL 970 H 0.01 0.11 0.08 -0.55 8.24 7.90 1ppqA18 VAL 970 HA -0.02 0.05 0.48 -0.75 4.13 3.89 1ppqA18 VAL 970 HB -0.00 0.02 0.12 -0.04 2.12 2.22 1ppqA18 VAL 970 HG13 0.01 0.01 0.08 -0.04 0.97 1.02 1ppqA18 VAL 970 HG23 -0.02 0.01 -0.07 -0.04 0.95 0.83 1ppqA18 ASN 971 H -0.05 0.15 0.18 -0.55 8.53 8.27 1ppqA18 ASN 971 HA -0.09 0.03 0.33 -0.75 4.76 4.28 1ppqA18 ASN 971 HB2 -0.18 0.13 -0.13 -0.04 2.88 2.66 1ppqA18 ASN 971 HB3 -0.28 -0.07 0.17 -0.04 2.79 2.57 1ppqA18 ASN 971 HD21 -0.14 0.03 -0.10 -0.04 7.03 6.78 1ppqA18 ASN 971 HD22 -0.06 0.01 -0.04 -0.04 7.74 7.61 1ppqA18 GLY 972 H -0.06 0.31 -0.19 -0.55 8.43 7.95 1ppqA18 GLY 972 HA2 -0.08 0.06 0.75 -0.51 4.01 4.23 1ppqA18 GLY 972 HA3 -0.03 0.02 0.03 -0.51 4.01 3.51 1ppqA18 MET 973 H -0.24 0.56 0.22 -0.55 8.47 8.47 1ppqA18 MET 973 HA -0.22 0.03 0.54 -0.75 4.52 4.12 1ppqA18 MET 973 HB2 -0.20 0.06 0.02 -0.04 2.15 1.98 1ppqA18 MET 973 HB3 -0.15 0.09 -0.21 -0.04 2.03 1.72 1ppqA18 MET 973 HG2 -0.34 0.01 -0.20 -0.04 2.63 2.05 1ppqA18 MET 973 HG3 -0.17 -0.01 -0.16 -0.04 2.56 2.17 1ppqA18 MET 973 HE3 -0.11 0.01 -0.20 -0.04 2.10 1.77 1ppqA18 VAL 974 H -0.33 0.16 0.13 -0.55 8.24 7.65 1ppqA18 VAL 974 HA -0.70 0.12 0.92 -0.75 4.13 3.71 1ppqA18 VAL 974 HB -0.61 0.02 0.02 -0.04 2.12 1.51 1ppqA18 VAL 974 HG13 -0.16 0.02 -0.04 -0.04 0.97 0.75 1ppqA18 VAL 974 HG23 -0.23 -0.02 0.01 -0.04 0.95 0.66 1ppqA18 HIS 975 H -0.18 0.33 0.26 -0.55 8.41 8.28 1ppqA18 HIS 975 HA -0.10 0.16 0.40 -0.75 4.63 4.33 1ppqA18 HIS 975 HB2 -0.09 -0.18 0.17 -0.04 3.26 3.12 1ppqA18 HIS 975 HB3 -0.07 0.05 -0.05 -0.04 3.20 3.09 1ppqA18 HIS 975 HD2 -0.06 0.02 -0.05 -0.04 6.97 6.83 1ppqA18 HIS 975 HE1 -0.06 0.01 -0.21 -0.04 7.75 7.45 1ppqA18 VAL 976 H -0.05 -0.03 0.04 -0.55 8.24 7.65 1ppqA18 VAL 976 HA -0.06 -0.14 0.32 -0.75 4.13 3.50 1ppqA18 VAL 976 HB -0.03 0.30 -0.09 -0.04 2.12 2.25 1ppqA18 VAL 976 HG13 0.02 -0.01 -0.24 -0.04 0.97 0.71 1ppqA18 VAL 976 HG23 -0.08 -0.02 -0.18 -0.04 0.95 0.63 1ppqA18 ILE 977 H -0.00 -0.01 0.03 -0.55 8.25 7.71 1ppqA18 ILE 977 HA 0.01 0.12 0.28 -0.75 4.18 3.83 1ppqA18 ILE 977 HB 0.02 -0.16 0.15 -0.04 1.89 1.86 1ppqA18 ILE 977 HG12 -0.02 0.07 0.04 -0.04 1.49 1.54 1ppqA18 ILE 977 HG13 -0.01 -0.18 0.10 -0.04 1.21 1.08 1ppqA18 ILE 977 HG23 0.01 0.02 -0.08 -0.04 0.93 0.84 1ppqA18 ILE 977 HD13 0.01 0.05 -0.01 -0.04 0.88 0.89 1ppqA18 THR 978 H 0.04 -0.01 -0.09 -0.55 8.28 7.67 1ppqA18 THR 978 HA 0.02 0.24 0.61 -0.75 4.39 4.51 1ppqA18 THR 978 HB 0.03 -0.15 0.06 -0.04 4.32 4.22 1ppqA18 THR 978 HG23 0.02 0.00 -0.09 -0.04 1.22 1.11 1ppqA18 ASP 979 H 0.05 0.12 0.13 -0.55 8.40 8.15 1ppqA18 ASP 979 HA 0.05 0.21 0.82 -0.75 4.63 4.96 1ppqA18 ASP 979 HB2 0.05 0.04 0.12 -0.04 2.71 2.88 1ppqA18 ASP 979 HB3 0.04 -0.08 0.06 -0.04 2.70 2.68 1ppqA18 ILE 980 H 0.09 0.24 0.15 -0.55 8.25 8.18 1ppqA18 ILE 980 HA 0.30 0.12 0.59 -0.75 4.18 4.43 1ppqA18 ILE 980 HB 0.11 -0.01 0.04 -0.04 1.89 1.99 1ppqA18 ILE 980 HG12 0.19 -0.02 -0.11 -0.04 1.49 1.52 1ppqA18 ILE 980 HG13 0.11 0.02 0.02 -0.04 1.21 1.31 1ppqA18 ILE 980 HG23 0.37 -0.02 0.08 -0.04 0.93 1.32 1ppqA18 ILE 980 HD13 0.13 0.02 -0.01 -0.04 0.88 0.98 1ppqA18 GLN 981 H 0.06 -0.03 -0.35 -0.55 8.47 7.61 1ppqA18 GLN 981 HA -0.00 -0.11 0.47 -0.75 4.36 3.96 1ppqA18 GLN 981 HB2 0.00 0.14 0.05 -0.04 2.15 2.31 1ppqA18 GLN 981 HB3 0.02 -0.04 0.10 -0.04 2.02 2.06 1ppqA18 GLN 981 HG2 0.04 -0.15 -0.08 -0.04 2.40 2.17 1ppqA18 GLN 981 HG3 0.03 0.09 -0.26 -0.04 2.39 2.22 1ppqA18 GLN 981 HE21 0.01 0.01 -0.04 -0.04 6.97 6.92 1ppqA18 GLN 981 HE22 0.01 0.12 -0.08 -0.04 7.69 7.70 1ppqA18 VAL 982 H -0.04 0.06 0.17 -0.55 8.24 7.88 1ppqA18 VAL 982 HA -0.09 0.01 0.45 -0.75 4.13 3.74 1ppqA18 VAL 982 HB -0.10 -0.06 0.05 -0.04 2.12 1.96 1ppqA18 VAL 982 HG13 -0.04 0.01 0.04 -0.04 0.97 0.94 1ppqA18 VAL 982 HG23 -0.07 0.08 -0.10 -0.04 0.95 0.81 1ppqA18 GLY 983 H -0.01 0.23 0.28 -0.55 8.43 8.38 1ppqA18 GLY 983 HA2 0.01 0.02 0.37 -0.51 4.01 3.90 1ppqA18 GLY 983 HA3 0.01 0.20 0.89 -0.51 4.01 4.60 1ppqA18 SER 984 H 0.07 0.17 0.08 -0.55 8.46 8.24 1ppqA18 SER 984 HA 0.07 0.17 0.72 -0.75 4.49 4.70 1ppqA18 SER 984 HB2 0.09 0.04 0.03 -0.04 3.95 4.08 1ppqA18 SER 984 HB3 0.20 0.01 0.06 -0.04 3.93 4.17 1ppqA18 ARG 985 H 0.08 0.15 0.09 -0.55 8.46 8.23 1ppqA18 ARG 985 HA 0.15 0.22 1.02 -0.75 4.34 4.98 1ppqA18 ARG 985 HB2 0.07 0.04 -0.11 -0.04 1.90 1.85 1ppqA18 ARG 985 HB3 0.05 -0.05 0.19 -0.04 1.80 1.95 1ppqA18 ARG 985 HG2 0.04 0.04 -0.10 -0.04 1.67 1.60 1ppqA18 ARG 985 HG3 0.07 0.06 -0.03 -0.04 1.67 1.73 1ppqA18 ARG 985 HD2 0.03 -0.04 0.01 -0.04 3.22 3.18 1ppqA18 ARG 985 HD3 0.04 0.00 -0.04 -0.04 3.22 3.18 1ppqA18 ILE 986 H 0.02 0.13 0.09 -0.55 8.25 7.94 1ppqA18 ILE 986 HA -0.03 0.08 0.67 -0.75 4.18 4.14 1ppqA18 ILE 986 HB -0.14 -0.12 0.22 -0.04 1.89 1.81 1ppqA18 ILE 986 HG12 -0.63 0.03 -0.02 -0.04 1.49 0.84 1ppqA18 ILE 986 HG13 -0.30 -0.03 -0.27 -0.04 1.21 0.57 1ppqA18 ILE 986 HG23 -0.09 -0.04 0.04 -0.04 0.93 0.79 1ppqA18 ILE 986 HD13 -0.99 0.01 -0.05 -0.04 0.88 -0.20 1ppqA18 THR 987 H -0.00 0.04 0.25 -0.55 8.28 8.02 1ppqA18 THR 987 HA 0.05 0.22 1.04 -0.75 4.39 4.95 1ppqA18 THR 987 HB 0.01 0.14 0.12 -0.04 4.32 4.56 1ppqA18 THR 987 HG23 -0.05 0.02 -0.04 -0.04 1.22 1.11 1ppqA18 TYR 988 H 0.16 0.67 0.09 -0.55 8.29 8.66 1ppqA18 TYR 988 HA -0.02 0.15 0.98 -0.75 4.56 4.92 1ppqA18 TYR 988 HB2 -0.04 -0.11 -0.34 -0.04 3.06 2.52 1ppqA18 TYR 988 HB3 0.00 -0.10 -0.11 -0.04 2.98 2.73 1ppqA18 TYR 988 HD2 -0.11 -0.06 -0.20 -0.04 7.15 6.74 1ppqA18 TYR 988 HE2 -0.11 0.02 -0.15 -0.04 6.85 6.58 1ppqA18 SER 989 H -0.30 0.38 0.23 -0.55 8.46 8.23 1ppqA18 SER 989 HA 0.09 0.01 0.71 -0.75 4.49 4.55 1ppqA18 SER 989 HB2 0.06 0.08 0.13 -0.04 3.95 4.18 1ppqA18 SER 989 HB3 0.14 0.05 -0.15 -0.04 3.93 3.93 1ppqA18 CYS 990 H 0.05 0.14 0.22 -0.55 8.50 8.37 1ppqA18 CYS 990 HA -0.04 0.03 0.91 -0.75 4.58 4.73 1ppqA18 CYS 990 HB2 0.10 0.29 0.03 -0.04 2.97 3.35 1ppqA18 CYS 990 HB3 -0.00 0.06 0.21 -0.04 2.97 3.20 1ppqA18 THR 991 H -0.11 0.51 0.24 -0.55 8.28 8.37 1ppqA18 THR 991 HA -0.05 0.05 0.30 -0.75 4.39 3.94 1ppqA18 THR 991 HB -0.09 -0.07 0.09 -0.04 4.32 4.21 1ppqA18 THR 991 HG23 -0.13 0.03 -0.07 -0.04 1.22 1.01 1ppqA18 THR 992 H 0.03 0.10 0.10 -0.55 8.28 7.96 1ppqA18 THR 992 HA 0.06 0.04 0.46 -0.75 4.39 4.20 1ppqA18 THR 992 HB 0.05 -0.00 0.16 -0.04 4.32 4.49 1ppqA18 THR 992 HG23 0.03 0.01 -0.08 -0.04 1.22 1.14 1ppqA18 GLY 993 H 0.07 0.16 0.23 -0.55 8.43 8.34 1ppqA18 GLY 993 HA2 -0.03 -0.00 0.34 -0.51 4.01 3.81 1ppqA18 GLY 993 HA3 -0.05 0.16 0.71 -0.51 4.01 4.32 1ppqA18 HIS 994 H 0.14 0.34 -0.03 -0.55 8.41 8.32 1ppqA18 HIS 994 HA 0.01 0.19 0.64 -0.75 4.63 4.72 1ppqA18 HIS 994 HB2 0.00 0.06 -0.09 -0.04 3.26 3.20 1ppqA18 HIS 994 HB3 0.01 -0.09 -0.25 -0.04 3.20 2.83 1ppqA18 HIS 994 HD2 0.01 -0.04 -0.24 -0.04 6.97 6.65 1ppqA18 HIS 994 HE1 -0.00 0.04 -0.12 -0.04 7.75 7.62 1ppqA18 ARG 995 H 0.03 0.53 0.13 -0.55 8.46 8.60 1ppqA18 ARG 995 HA 0.06 0.11 1.01 -0.75 4.34 4.77 1ppqA18 ARG 995 HB2 0.02 0.05 0.09 -0.04 1.90 2.02 1ppqA18 ARG 995 HB3 0.03 0.08 0.05 -0.04 1.80 1.91 1ppqA18 ARG 995 HG2 0.03 0.03 -0.06 -0.04 1.67 1.64 1ppqA18 ARG 995 HG3 0.01 -0.09 -0.19 -0.04 1.67 1.36 1ppqA18 ARG 995 HD2 0.00 0.02 -0.02 -0.04 3.22 3.18 1ppqA18 ARG 995 HD3 0.01 0.04 -0.00 -0.04 3.22 3.22 1ppqA18 LEU 996 H 0.06 0.10 0.19 -0.55 8.37 8.17 1ppqA18 LEU 996 HA 0.05 0.39 0.61 -0.75 4.35 4.66 1ppqA18 LEU 996 HB2 0.06 -0.08 0.02 -0.04 1.64 1.60 1ppqA18 LEU 996 HB3 0.05 -0.05 0.08 -0.04 1.64 1.68 1ppqA18 LEU 996 HG 0.10 0.06 -0.05 -0.04 1.64 1.71 1ppqA18 LEU 996 HD13 0.12 -0.04 0.05 -0.04 0.93 1.02 1ppqA18 LEU 996 HD23 0.19 -0.02 -0.15 -0.04 0.89 0.87 1ppqA18 ILE 997 H 0.03 0.18 0.13 -0.55 8.25 8.04 1ppqA18 ILE 997 HA 0.00 0.23 0.81 -0.75 4.18 4.47 1ppqA18 ILE 997 HB 0.01 -0.03 0.21 -0.04 1.89 2.03 1ppqA18 ILE 997 HG12 0.02 -0.03 -0.01 -0.04 1.49 1.42 1ppqA18 ILE 997 HG13 0.01 -0.00 0.00 -0.04 1.21 1.18 1ppqA18 ILE 997 HG23 -0.00 0.01 0.07 -0.04 0.93 0.97 1ppqA18 ILE 997 HD13 0.01 0.04 -0.15 -0.04 0.88 0.74 1ppqA18 GLY 998 H 0.00 0.26 -0.61 -0.55 8.43 7.54 1ppqA18 GLY 998 HA2 -0.02 0.22 0.64 -0.51 4.01 4.33 1ppqA18 GLY 998 HA3 0.04 -0.09 0.28 -0.51 4.01 3.73 1ppqA18 HIS 999 H 0.13 0.04 0.13 -0.55 8.41 8.17 1ppqA18 HIS 999 HA 0.01 0.28 0.80 -0.75 4.63 4.97 1ppqA18 HIS 999 HB2 -0.01 -0.10 0.10 -0.04 3.26 3.20 1ppqA18 HIS 999 HB3 0.01 0.15 0.05 -0.04 3.20 3.37 1ppqA18 HIS 999 HD2 0.00 -0.08 -0.01 -0.04 6.97 6.84 1ppqA18 HIS 999 HE1 0.02 -0.01 0.00 -0.04 7.75 7.71 1ppqA18 SER 1000 H 0.08 -0.06 0.08 -0.55 8.46 8.02 1ppqA18 SER 1000 HA 0.15 -0.05 0.28 -0.75 4.49 4.12 1ppqA18 SER 1000 HB2 0.11 0.30 0.36 -0.04 3.95 4.67 1ppqA18 SER 1000 HB3 0.08 -0.13 -0.01 -0.04 3.93 3.83 1ppqA18 SER 1001 H 0.10 -0.01 -0.53 -0.55 8.46 7.47 1ppqA18 SER 1001 HA 0.08 -0.01 0.66 -0.75 4.49 4.46 1ppqA18 SER 1001 HB2 0.10 0.01 -0.04 -0.04 3.95 3.97 1ppqA18 SER 1001 HB3 0.06 0.04 0.00 -0.04 3.93 3.99 1ppqA18 ALA 1002 H 0.01 0.40 0.05 -0.55 8.40 8.32 1ppqA18 ALA 1002 HA 0.08 0.10 0.83 -0.75 4.34 4.60 1ppqA18 ALA 1002 HB3 -0.16 -0.02 -0.06 -0.04 1.41 1.13 1ppqA18 GLU 1003 H 0.31 -0.05 0.21 -0.55 8.60 8.52 1ppqA18 GLU 1003 HA 0.36 0.22 0.90 -0.75 4.29 5.01 1ppqA18 GLU 1003 HB2 0.11 0.07 -0.12 -0.04 2.09 2.10 1ppqA18 GLU 1003 HB3 0.08 -0.05 0.09 -0.04 1.99 2.06 1ppqA18 GLU 1003 HG2 0.04 0.03 -0.28 -0.04 2.34 2.09 1ppqA18 GLU 1003 HG3 0.09 0.19 0.03 -0.04 2.34 2.62 1ppqA18 CYS 1004 H 0.30 0.29 0.13 -0.55 8.50 8.67 1ppqA18 CYS 1004 HA -0.73 0.07 0.29 -0.75 4.58 3.46 1ppqA18 CYS 1004 HB2 -0.65 0.06 0.04 -0.04 2.97 2.38 1ppqA18 CYS 1004 HB3 -0.16 -0.21 0.23 -0.04 2.97 2.79 1ppqA18 ILE 1005 H -0.37 0.54 0.40 -0.55 8.25 8.26 1ppqA18 ILE 1005 HA -0.14 0.12 0.90 -0.75 4.18 4.30 1ppqA18 ILE 1005 HB -0.13 0.04 0.04 -0.04 1.89 1.79 1ppqA18 ILE 1005 HG12 -0.26 0.16 0.18 -0.04 1.49 1.53 1ppqA18 ILE 1005 HG13 -0.44 -0.09 -0.13 -0.04 1.21 0.51 1ppqA18 ILE 1005 HG23 -0.07 0.03 -0.25 -0.04 0.93 0.60 1ppqA18 ILE 1005 HD13 -0.15 -0.00 -0.07 -0.04 0.88 0.61 1ppqA18 LEU 1006 H -0.11 0.20 0.14 -0.55 8.37 8.05 1ppqA18 LEU 1006 HA -0.10 0.03 0.79 -0.75 4.35 4.31 1ppqA18 LEU 1006 HB2 -0.06 0.05 0.07 -0.04 1.64 1.66 1ppqA18 LEU 1006 HB3 -0.04 0.04 -0.15 -0.04 1.64 1.44 1ppqA18 LEU 1006 HG -0.09 -0.06 -0.14 -0.04 1.64 1.31 1ppqA18 LEU 1006 HD13 -0.04 0.03 -0.06 -0.04 0.93 0.82 1ppqA18 LEU 1006 HD23 -0.06 0.01 -0.12 -0.04 0.89 0.67 1ppqA18 SER 1007 H -0.01 -0.01 0.04 -0.55 8.46 7.93 1ppqA18 SER 1007 HA 0.00 0.26 0.91 -0.75 4.49 4.91 1ppqA18 SER 1007 HB2 0.11 0.04 0.01 -0.04 3.95 4.07 1ppqA18 SER 1007 HB3 0.18 0.06 -0.08 -0.04 3.93 4.05 1ppqA18 GLY 1008 H 0.02 -0.14 0.04 -0.55 8.43 7.80 1ppqA18 GLY 1008 HA2 0.00 0.24 0.71 -0.51 4.01 4.45 1ppqA18 GLY 1008 HA3 0.01 0.04 0.32 -0.51 4.01 3.86 1ppqA18 ASN 1009 H 0.00 0.04 0.20 -0.55 8.53 8.23 1ppqA18 ASN 1009 HA -0.01 0.23 0.78 -0.75 4.76 5.00 1ppqA18 ASN 1009 HB2 -0.01 0.04 0.16 -0.04 2.88 3.03 1ppqA18 ASN 1009 HB3 -0.01 0.07 -0.10 -0.04 2.79 2.70 1ppqA18 ASN 1009 HD21 -0.01 0.04 -0.03 -0.04 7.03 6.99 1ppqA18 ASN 1009 HD22 -0.01 -0.03 -0.09 -0.04 7.74 7.57 1ppqA18 THR 1010 H 0.01 -0.17 0.11 -0.55 8.28 7.68 1ppqA18 THR 1010 HA -0.02 0.21 0.83 -0.75 4.39 4.66 1ppqA18 THR 1010 HB -0.00 -0.07 0.13 -0.04 4.32 4.34 1ppqA18 THR 1010 HG23 -0.01 0.05 -0.04 -0.04 1.22 1.18 1ppqA18 ALA 1011 H -0.05 0.19 0.06 -0.55 8.40 8.05 1ppqA18 ALA 1011 HA -0.11 0.06 0.57 -0.75 4.34 4.11 1ppqA18 ALA 1011 HB3 -0.18 0.00 -0.21 -0.04 1.41 0.98 1ppqA18 HIS 1012 H -0.38 0.56 0.41 -0.55 8.41 8.45 1ppqA18 HIS 1012 HA -0.40 0.06 0.72 -0.75 4.63 4.26 1ppqA18 HIS 1012 HB2 -0.05 -0.01 0.15 -0.04 3.26 3.31 1ppqA18 HIS 1012 HB3 -0.09 0.09 -0.10 -0.04 3.20 3.05 1ppqA18 HIS 1012 HD2 -0.07 0.15 0.09 -0.04 6.97 7.10 1ppqA18 HIS 1012 HE1 -0.03 -0.00 -0.13 -0.04 7.75 7.55 1ppqA18 TRP 1013 H 0.08 0.22 0.13 -0.55 7.97 7.86 1ppqA18 TRP 1013 HA -0.07 0.17 0.57 -0.75 4.62 4.54 1ppqA18 TRP 1013 HB2 -0.00 0.16 0.08 -0.04 3.23 3.43 1ppqA18 TRP 1013 HB3 -0.02 -0.16 0.06 -0.04 3.23 3.06 1ppqA18 TRP 1013 HD1 0.04 0.11 0.01 -0.04 7.22 7.34 1ppqA18 TRP 1013 HE1 0.05 0.18 -0.51 -0.04 10.20 9.87 1ppqA18 TRP 1013 HE3 -0.01 -0.13 -0.45 -0.04 7.59 6.96 1ppqA18 TRP 1013 HZ2 0.03 0.07 -0.15 -0.04 7.44 7.35 1ppqA18 TRP 1013 HZ3 0.01 -0.04 -0.13 -0.04 7.13 6.93 1ppqA18 TRP 1013 HH2 0.02 0.04 -0.06 -0.04 7.19 7.15 1ppqA18 SER 1014 H 0.14 0.06 0.26 -0.55 8.46 8.37 1ppqA18 SER 1014 HA -0.03 0.13 0.35 -0.75 4.49 4.18 1ppqA18 SER 1014 HB2 -0.08 -0.01 0.14 -0.04 3.95 3.96 1ppqA18 SER 1014 HB3 -0.17 0.03 0.16 -0.04 3.93 3.91 1ppqA18 THR 1015 H 0.11 -0.13 -0.80 -0.55 8.28 6.90 1ppqA18 THR 1015 HA -0.14 0.05 0.60 -0.75 4.39 4.15 1ppqA18 THR 1015 HB -0.22 0.08 -0.06 -0.04 4.32 4.08 1ppqA18 THR 1015 HG23 -0.07 -0.06 -0.26 -0.04 1.22 0.79 1ppqA18 LYS 1016 H -0.02 0.16 0.16 -0.55 8.42 8.16 1ppqA18 LYS 1016 HA 0.01 0.11 0.47 -0.75 4.32 4.16 1ppqA18 LYS 1016 HB2 0.02 0.07 0.04 -0.04 1.87 1.96 1ppqA18 LYS 1016 HB3 0.03 0.00 0.09 -0.04 1.79 1.87 1ppqA18 LYS 1016 HG2 0.07 0.02 0.02 -0.04 1.46 1.53 1ppqA18 LYS 1016 HG3 0.09 -0.09 0.12 -0.04 1.46 1.54 1ppqA18 LYS 1016 HD2 0.02 -0.09 -0.58 -0.04 1.69 1.01 1ppqA18 LYS 1016 HD3 0.03 0.11 -0.23 -0.04 1.68 1.56 1ppqA18 LYS 1016 HE2 0.12 -0.19 0.01 -0.04 2.99 2.88 1ppqA18 LYS 1016 HE3 0.04 0.03 -0.09 -0.04 2.99 2.93 1ppqA18 PRO 1017 HA -0.02 0.09 0.35 -0.51 4.44 4.35 1ppqA18 PRO 1017 HB2 0.00 0.02 0.10 -0.04 2.28 2.37 1ppqA18 PRO 1017 HB3 0.00 0.03 0.12 -0.04 2.02 2.12 1ppqA18 PRO 1017 HG2 0.00 0.00 0.10 -0.04 2.03 2.10 1ppqA18 PRO 1017 HG3 -0.00 0.03 0.10 -0.04 2.03 2.11 1ppqA18 PRO 1017 HD2 0.00 0.04 0.21 -0.04 3.68 3.89 1ppqA18 PRO 1017 HD3 -0.00 0.14 0.18 -0.04 3.65 3.93 1ppqA18 PRO 1018 HA -0.00 0.06 0.35 -0.51 4.44 4.34 1ppqA18 PRO 1018 HB2 -0.00 -0.00 -0.02 -0.04 2.28 2.21 1ppqA18 PRO 1018 HB3 -0.08 -0.06 0.04 -0.04 2.02 1.87 1ppqA18 PRO 1018 HG2 -0.02 0.02 -0.09 -0.04 2.03 1.90 1ppqA18 PRO 1018 HG3 -0.45 -0.04 -0.04 -0.04 2.03 1.46 1ppqA18 PRO 1018 HD2 -0.05 0.08 0.14 -0.04 3.68 3.81 1ppqA18 PRO 1018 HD3 -0.15 0.27 0.08 -0.04 3.65 3.82 1ppqA18 ILE 1019 H 0.02 0.05 0.15 -0.55 8.25 7.93 1ppqA18 ILE 1019 HA 0.03 0.22 0.81 -0.75 4.18 4.48 1ppqA18 ILE 1019 HB 0.03 -0.04 -0.05 -0.04 1.89 1.78 1ppqA18 ILE 1019 HG12 0.02 0.12 -0.22 -0.04 1.49 1.36 1ppqA18 ILE 1019 HG13 0.02 -0.05 -0.27 -0.04 1.21 0.86 1ppqA18 ILE 1019 HG23 0.03 0.02 0.03 -0.04 0.93 0.96 1ppqA18 ILE 1019 HD13 0.01 0.01 -0.04 -0.04 0.88 0.82 1ppqA18 CYS 1020 H 0.04 0.21 0.08 -0.55 8.50 8.28 1ppqA18 CYS 1020 HA 0.08 0.12 0.74 -0.75 4.58 4.77 1ppqA18 CYS 1020 HB2 0.03 0.03 0.07 -0.04 2.97 3.06 1ppqA18 CYS 1020 HB3 0.08 -0.03 -0.11 -0.04 2.97 2.87 1ppqA18 GLN 1021 H 0.08 0.36 -0.05 -0.55 8.47 8.31 1ppqA18 GLN 1021 HA 0.07 0.14 0.97 -0.75 4.36 4.78 1ppqA18 GLN 1021 HB2 0.03 -0.06 -0.11 -0.04 2.15 1.97 1ppqA18 GLN 1021 HB3 0.02 0.10 0.12 -0.04 2.02 2.22 1ppqA18 GLN 1021 HG2 -0.01 0.20 -0.25 -0.04 2.40 2.31 1ppqA18 GLN 1021 HG3 0.01 -0.03 0.01 -0.04 2.39 2.34 1ppqA18 GLN 1021 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 1ppqA18 GLN 1021 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.61 1ppqA18 ARG 1022 H 0.04 0.12 0.09 -0.55 8.46 8.16 1ppqA18 ARG 1022 HA -0.55 0.28 0.67 -0.75 4.34 3.99 1ppqA18 ARG 1022 HB2 -0.31 -0.04 0.09 -0.04 1.90 1.61 1ppqA18 ARG 1022 HB3 -0.10 -0.04 0.09 -0.04 1.80 1.71 1ppqA18 ARG 1022 HG2 -0.17 -0.01 -0.23 -0.04 1.67 1.21 1ppqA18 ARG 1022 HG3 -0.47 0.12 0.11 -0.04 1.67 1.39 1ppqA18 ARG 1022 HD2 -0.05 -0.03 -0.04 -0.04 3.22 3.05 1ppqA18 ARG 1022 HD3 -0.07 0.04 -0.02 -0.04 3.22 3.13 1ppqA18 ILE 1023 H -0.20 0.47 0.29 -0.55 8.25 8.26 1ppqA18 ILE 1023 HA -0.05 0.13 0.56 -0.75 4.18 4.06 1ppqA18 ILE 1023 HB -0.06 -0.00 0.10 -0.04 1.89 1.89 1ppqA18 ILE 1023 HG12 -0.07 0.02 -0.09 -0.04 1.49 1.30 1ppqA18 ILE 1023 HG13 -0.02 -0.05 -0.05 -0.04 1.21 1.05 1ppqA18 ILE 1023 HG23 -0.02 -0.02 -0.05 -0.04 0.93 0.80 1ppqA18 ILE 1023 HD13 -0.02 0.01 -0.04 -0.04 0.88 0.79 1ppqA18 PRO 1024 HA -0.03 0.11 0.26 -0.51 4.44 4.27 1ppqA18 PRO 1024 HB2 -0.03 0.03 0.07 -0.04 2.28 2.30 1ppqA18 PRO 1024 HB3 -0.03 0.01 0.07 -0.04 2.02 2.02 1ppqA18 PRO 1024 HG2 -0.08 0.05 0.06 -0.04 2.03 2.02 1ppqA18 PRO 1024 HG3 -0.06 0.02 0.09 -0.04 2.03 2.05 1ppqA18 PRO 1024 HD2 -0.16 0.08 0.28 -0.04 3.68 3.83 1ppqA18 PRO 1024 HD3 -0.08 0.06 0.19 -0.04 3.65 3.79