============================================================================= 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 -5.669 8.883 1.756 -99.200 -91.000 TYR 32 0.840 -1.867 1.256 -0.104 -99.200 -91.000 HIS 38 0.900 -17.068 -1.134 -0.267 -99.200 -91.000 HIS 43 0.900 -1.179 -3.007 9.632 -99.200 -91.000 HIS 56 0.900 7.617 -6.708 -0.696 -99.200 -91.000 TRP 57 1.040 4.814 0.370 -1.692 -99.200 -91.000 TRP6 57 1.020 5.384 2.154 -0.259 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ppqA20 GLU 957 HA -0.01 -0.18 0.23 -0.75 4.29 3.57 1ppqA20 GLU 957 HB2 -0.02 0.13 0.12 -0.04 2.09 2.28 1ppqA20 GLU 957 HB3 -0.01 -0.07 -0.02 -0.04 1.99 1.84 1ppqA20 GLU 957 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.26 1ppqA20 GLU 957 HG3 -0.02 0.03 0.04 -0.04 2.34 2.35 1ppqA20 ALA 958 H -0.01 -0.00 0.06 -0.55 8.40 7.90 1ppqA20 ALA 958 HA -0.01 -0.04 0.33 -0.75 4.34 3.87 1ppqA20 ALA 958 HB3 -0.01 0.04 -0.03 -0.04 1.41 1.36 1ppqA20 GLU 959 H -0.01 0.08 0.06 -0.55 8.60 8.19 1ppqA20 GLU 959 HA -0.01 0.30 0.92 -0.75 4.29 4.75 1ppqA20 GLU 959 HB2 -0.00 -0.07 0.21 -0.04 2.09 2.18 1ppqA20 GLU 959 HB3 -0.00 0.03 0.08 -0.04 1.99 2.07 1ppqA20 GLU 959 HG2 -0.00 -0.12 -0.21 -0.04 2.34 1.97 1ppqA20 GLU 959 HG3 0.00 -0.03 -0.02 -0.04 2.34 2.24 1ppqA20 ALA 960 H -0.02 0.40 0.08 -0.55 8.40 8.31 1ppqA20 ALA 960 HA -0.01 0.09 0.59 -0.75 4.34 4.26 1ppqA20 ALA 960 HB3 -0.01 -0.00 -0.03 -0.04 1.41 1.33 1ppqA20 LYS 961 H -0.01 0.06 0.11 -0.55 8.42 8.02 1ppqA20 LYS 961 HA -0.01 -0.01 0.38 -0.75 4.32 3.92 1ppqA20 LYS 961 HB2 -0.02 0.00 -0.13 -0.04 1.87 1.68 1ppqA20 LYS 961 HB3 -0.04 0.23 0.06 -0.04 1.79 2.00 1ppqA20 LYS 961 HG2 -0.04 0.07 -0.12 -0.04 1.46 1.33 1ppqA20 LYS 961 HG3 -0.02 -0.06 0.06 -0.04 1.46 1.40 1ppqA20 LYS 961 HD2 -0.03 0.04 -0.11 -0.04 1.69 1.56 1ppqA20 LYS 961 HD3 -0.05 0.01 -0.14 -0.04 1.68 1.47 1ppqA20 LYS 961 HE2 -0.03 0.02 -0.13 -0.04 2.99 2.81 1ppqA20 LYS 961 HE3 -0.02 -0.03 -0.08 -0.04 2.99 2.82 1ppqA20 SER 962 H -0.01 0.15 0.13 -0.55 8.46 8.18 1ppqA20 SER 962 HA 0.00 0.13 0.88 -0.75 4.49 4.74 1ppqA20 SER 962 HB2 0.01 -0.01 0.09 -0.04 3.95 4.00 1ppqA20 SER 962 HB3 0.03 0.07 -0.05 -0.04 3.93 3.94 1ppqA20 CYS 963 H -0.00 0.17 0.20 -0.55 8.50 8.32 1ppqA20 CYS 963 HA -0.09 0.13 0.71 -0.75 4.58 4.57 1ppqA20 CYS 963 HB2 -0.17 0.43 0.15 -0.04 2.97 3.34 1ppqA20 CYS 963 HB3 -0.61 -0.05 -0.14 -0.04 2.97 2.12 1ppqA20 LYS 964 H 0.03 0.17 0.12 -0.55 8.42 8.18 1ppqA20 LYS 964 HA 0.13 -0.01 0.39 -0.75 4.32 4.07 1ppqA20 LYS 964 HB2 0.13 0.08 0.03 -0.04 1.87 2.06 1ppqA20 LYS 964 HB3 0.08 0.00 0.14 -0.04 1.79 1.97 1ppqA20 LYS 964 HG2 0.09 0.03 0.22 -0.04 1.46 1.75 1ppqA20 LYS 964 HG3 0.25 -0.04 0.14 -0.04 1.46 1.77 1ppqA20 LYS 964 HD2 0.10 0.03 0.03 -0.04 1.69 1.81 1ppqA20 LYS 964 HD3 0.06 0.01 0.08 -0.04 1.68 1.80 1ppqA20 LYS 964 HE2 0.10 0.05 0.14 -0.04 2.99 3.23 1ppqA20 LYS 964 HE3 0.17 -0.05 0.08 -0.04 2.99 3.14 1ppqA20 THR 965 H 0.18 0.05 0.23 -0.55 8.28 8.19 1ppqA20 THR 965 HA 0.36 0.06 0.36 -0.75 4.39 4.42 1ppqA20 THR 965 HB 0.06 0.03 0.04 -0.04 4.32 4.41 1ppqA20 THR 965 HG23 0.15 0.00 0.08 -0.04 1.22 1.41 1ppqA20 PRO 966 HA 0.09 0.12 0.40 -0.51 4.44 4.53 1ppqA20 PRO 966 HB2 0.17 0.12 -0.07 -0.04 2.28 2.45 1ppqA20 PRO 966 HB3 0.05 -0.02 0.03 -0.04 2.02 2.04 1ppqA20 PRO 966 HG2 -0.15 0.01 0.04 -0.04 2.03 1.88 1ppqA20 PRO 966 HG3 -0.34 -0.07 0.01 -0.04 2.03 1.59 1ppqA20 PRO 966 HD2 -0.14 0.06 0.16 -0.04 3.68 3.72 1ppqA20 PRO 966 HD3 -0.41 0.13 0.17 -0.04 3.65 3.50 1ppqA20 PRO 967 HA 0.02 0.05 0.47 -0.51 4.44 4.46 1ppqA20 PRO 967 HB2 0.02 0.08 -0.08 -0.04 2.28 2.26 1ppqA20 PRO 967 HB3 0.02 0.01 0.07 -0.04 2.02 2.09 1ppqA20 PRO 967 HG2 0.03 0.04 -0.05 -0.04 2.03 2.01 1ppqA20 PRO 967 HG3 0.03 0.03 0.03 -0.04 2.03 2.07 1ppqA20 PRO 967 HD2 0.05 0.05 0.16 -0.04 3.68 3.90 1ppqA20 PRO 967 HD3 0.06 0.20 0.17 -0.04 3.65 4.05 1ppqA20 ASP 968 H 0.00 0.08 0.10 -0.55 8.40 8.03 1ppqA20 ASP 968 HA -0.01 0.01 0.36 -0.75 4.63 4.23 1ppqA20 ASP 968 HB2 -0.01 -0.05 0.16 -0.04 2.71 2.77 1ppqA20 ASP 968 HB3 -0.02 0.12 0.06 -0.04 2.70 2.82 1ppqA20 PRO 969 HA 0.01 0.09 0.32 -0.51 4.44 4.34 1ppqA20 PRO 969 HB2 0.01 -0.06 -0.19 -0.04 2.28 2.01 1ppqA20 PRO 969 HB3 0.01 0.03 0.04 -0.04 2.02 2.05 1ppqA20 PRO 969 HG2 0.12 -0.12 -0.09 -0.04 2.03 1.90 1ppqA20 PRO 969 HG3 0.10 0.12 0.01 -0.04 2.03 2.23 1ppqA20 PRO 969 HD2 0.00 -0.03 -0.04 -0.04 3.68 3.57 1ppqA20 PRO 969 HD3 0.04 0.28 0.17 -0.04 3.65 4.10 1ppqA20 VAL 970 H -0.00 0.17 0.12 -0.55 8.24 7.97 1ppqA20 VAL 970 HA -0.01 0.06 0.52 -0.75 4.13 3.94 1ppqA20 VAL 970 HB -0.00 0.03 0.11 -0.04 2.12 2.22 1ppqA20 VAL 970 HG13 0.00 0.01 0.03 -0.04 0.97 0.97 1ppqA20 VAL 970 HG23 -0.00 -0.00 -0.09 -0.04 0.95 0.81 1ppqA20 ASN 971 H -0.03 0.16 0.20 -0.55 8.53 8.31 1ppqA20 ASN 971 HA -0.06 0.03 0.35 -0.75 4.76 4.32 1ppqA20 ASN 971 HB2 -0.12 0.17 -0.09 -0.04 2.88 2.81 1ppqA20 ASN 971 HB3 -0.20 -0.07 0.22 -0.04 2.79 2.69 1ppqA20 ASN 971 HD21 -0.01 0.02 0.01 -0.04 7.03 7.00 1ppqA20 ASN 971 HD22 -0.04 0.02 0.10 -0.04 7.74 7.78 1ppqA20 GLY 972 H -0.04 0.38 -0.47 -0.55 8.43 7.75 1ppqA20 GLY 972 HA2 -0.06 0.10 0.80 -0.51 4.01 4.35 1ppqA20 GLY 972 HA3 -0.03 -0.06 0.18 -0.51 4.01 3.59 1ppqA20 MET 973 H -0.04 0.55 0.25 -0.55 8.47 8.69 1ppqA20 MET 973 HA -0.07 0.03 0.57 -0.75 4.52 4.30 1ppqA20 MET 973 HB2 -0.15 0.07 -0.00 -0.04 2.15 2.02 1ppqA20 MET 973 HB3 -0.09 0.14 -0.09 -0.04 2.03 1.95 1ppqA20 MET 973 HG2 -0.11 -0.03 -0.17 -0.04 2.63 2.27 1ppqA20 MET 973 HG3 -0.28 -0.02 -0.06 -0.04 2.56 2.16 1ppqA20 MET 973 HE3 -0.07 0.00 -0.12 -0.04 2.10 1.88 1ppqA20 VAL 974 H -0.10 0.16 0.14 -0.55 8.24 7.89 1ppqA20 VAL 974 HA -0.20 0.09 0.85 -0.75 4.13 4.12 1ppqA20 VAL 974 HB -0.20 0.01 0.04 -0.04 2.12 1.92 1ppqA20 VAL 974 HG13 -0.14 0.04 -0.05 -0.04 0.97 0.78 1ppqA20 VAL 974 HG23 -0.61 -0.02 -0.05 -0.04 0.95 0.22 1ppqA20 HIS 975 H -0.09 0.45 0.35 -0.55 8.41 8.58 1ppqA20 HIS 975 HA -0.10 0.17 0.49 -0.75 4.63 4.44 1ppqA20 HIS 975 HB2 -0.15 -0.17 0.17 -0.04 3.26 3.08 1ppqA20 HIS 975 HB3 -0.09 0.04 -0.04 -0.04 3.20 3.06 1ppqA20 HIS 975 HD2 -0.12 0.14 -0.12 -0.04 6.97 6.82 1ppqA20 HIS 975 HE1 -0.04 -0.02 -0.06 -0.04 7.75 7.59 1ppqA20 VAL 976 H -0.16 -0.09 0.10 -0.55 8.24 7.54 1ppqA20 VAL 976 HA -0.14 -0.09 0.35 -0.75 4.13 3.49 1ppqA20 VAL 976 HB -0.07 0.23 -0.10 -0.04 2.12 2.14 1ppqA20 VAL 976 HG13 -0.03 0.03 -0.28 -0.04 0.97 0.65 1ppqA20 VAL 976 HG23 -0.17 -0.02 -0.17 -0.04 0.95 0.54 1ppqA20 ILE 977 H -0.06 0.01 0.09 -0.55 8.25 7.75 1ppqA20 ILE 977 HA -0.01 0.14 0.30 -0.75 4.18 3.85 1ppqA20 ILE 977 HB -0.01 -0.03 0.26 -0.04 1.89 2.06 1ppqA20 ILE 977 HG12 -0.05 0.03 0.06 -0.04 1.49 1.50 1ppqA20 ILE 977 HG13 -0.04 0.04 -0.00 -0.04 1.21 1.16 1ppqA20 ILE 977 HG23 -0.01 0.01 -0.09 -0.04 0.93 0.80 1ppqA20 ILE 977 HD13 -0.08 0.03 0.16 -0.04 0.88 0.95 1ppqA20 THR 978 H 0.01 0.01 0.08 -0.55 8.28 7.82 1ppqA20 THR 978 HA 0.01 0.25 0.86 -0.75 4.39 4.75 1ppqA20 THR 978 HB 0.02 0.03 -0.01 -0.04 4.32 4.32 1ppqA20 THR 978 HG23 0.01 0.01 -0.04 -0.04 1.22 1.15 1ppqA20 ASP 979 H 0.05 0.03 0.08 -0.55 8.40 8.01 1ppqA20 ASP 979 HA 0.05 0.27 0.67 -0.75 4.63 4.87 1ppqA20 ASP 979 HB2 0.07 -0.01 -0.05 -0.04 2.71 2.68 1ppqA20 ASP 979 HB3 0.07 -0.16 0.13 -0.04 2.70 2.70 1ppqA20 ILE 980 H 0.13 0.15 0.07 -0.55 8.25 8.05 1ppqA20 ILE 980 HA 0.53 0.17 0.70 -0.75 4.18 4.82 1ppqA20 ILE 980 HB 0.42 0.07 0.17 -0.04 1.89 2.51 1ppqA20 ILE 980 HG12 0.10 0.05 -0.07 -0.04 1.49 1.52 1ppqA20 ILE 980 HG13 0.10 -0.11 -0.17 -0.04 1.21 0.98 1ppqA20 ILE 980 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.77 1ppqA20 ILE 980 HD13 0.12 0.02 -0.10 -0.04 0.88 0.88 1ppqA20 GLN 981 H 0.14 0.02 0.01 -0.55 8.47 8.10 1ppqA20 GLN 981 HA -0.04 0.10 0.95 -0.75 4.36 4.61 1ppqA20 GLN 981 HB2 -0.02 0.27 0.26 -0.04 2.15 2.62 1ppqA20 GLN 981 HB3 0.03 -0.07 0.07 -0.04 2.02 2.01 1ppqA20 GLN 981 HG2 0.05 -0.23 -0.00 -0.04 2.40 2.18 1ppqA20 GLN 981 HG3 0.01 0.23 -0.19 -0.04 2.39 2.40 1ppqA20 GLN 981 HE21 0.01 0.00 -0.10 -0.04 6.97 6.84 1ppqA20 GLN 981 HE22 0.01 0.04 -0.10 -0.04 7.69 7.60 1ppqA20 VAL 982 H -0.08 0.35 0.15 -0.55 8.24 8.12 1ppqA20 VAL 982 HA -0.16 0.05 0.51 -0.75 4.13 3.78 1ppqA20 VAL 982 HB -0.05 -0.06 0.26 -0.04 2.12 2.23 1ppqA20 VAL 982 HG13 -0.06 0.06 -0.04 -0.04 0.97 0.89 1ppqA20 VAL 982 HG23 -0.11 0.01 0.10 -0.04 0.95 0.91 1ppqA20 GLY 983 H -0.06 0.21 0.18 -0.55 8.43 8.21 1ppqA20 GLY 983 HA2 0.00 0.01 0.30 -0.51 4.01 3.82 1ppqA20 GLY 983 HA3 0.00 0.16 0.60 -0.51 4.01 4.26 1ppqA20 SER 984 H 0.04 0.42 -0.35 -0.55 8.46 8.02 1ppqA20 SER 984 HA 0.08 0.14 0.87 -0.75 4.49 4.82 1ppqA20 SER 984 HB2 0.13 -0.10 -0.14 -0.04 3.95 3.79 1ppqA20 SER 984 HB3 0.09 0.03 -0.19 -0.04 3.93 3.82 1ppqA20 ARG 985 H 0.10 0.18 0.18 -0.55 8.46 8.36 1ppqA20 ARG 985 HA 0.29 0.21 1.06 -0.75 4.34 5.14 1ppqA20 ARG 985 HB2 0.10 -0.01 0.01 -0.04 1.90 1.96 1ppqA20 ARG 985 HB3 0.06 -0.03 0.17 -0.04 1.80 1.95 1ppqA20 ARG 985 HG2 0.04 0.03 -0.17 -0.04 1.67 1.53 1ppqA20 ARG 985 HG3 0.13 0.15 0.02 -0.04 1.67 1.93 1ppqA20 ARG 985 HD2 0.05 -0.01 -0.07 -0.04 3.22 3.15 1ppqA20 ARG 985 HD3 0.06 -0.02 -0.06 -0.04 3.22 3.17 1ppqA20 ILE 986 H 0.00 0.32 0.31 -0.55 8.25 8.33 1ppqA20 ILE 986 HA -0.12 0.09 1.02 -0.75 4.18 4.43 1ppqA20 ILE 986 HB -0.37 -0.20 0.25 -0.04 1.89 1.52 1ppqA20 ILE 986 HG12 -0.94 0.05 0.07 -0.04 1.49 0.63 1ppqA20 ILE 986 HG13 -0.70 -0.05 -0.27 -0.04 1.21 0.14 1ppqA20 ILE 986 HG23 -0.18 -0.02 -0.02 -0.04 0.93 0.67 1ppqA20 ILE 986 HD13 -0.98 0.02 -0.03 -0.04 0.88 -0.15 1ppqA20 THR 987 H -0.23 0.04 0.28 -0.55 8.28 7.82 1ppqA20 THR 987 HA -0.07 0.16 1.04 -0.75 4.39 4.76 1ppqA20 THR 987 HB -0.14 0.19 0.10 -0.04 4.32 4.43 1ppqA20 THR 987 HG23 -0.11 0.01 -0.13 -0.04 1.22 0.95 1ppqA20 TYR 988 H 0.16 0.31 0.01 -0.55 8.29 8.22 1ppqA20 TYR 988 HA 0.03 0.18 0.95 -0.75 4.56 4.97 1ppqA20 TYR 988 HB2 -0.02 -0.10 -0.06 -0.04 3.06 2.84 1ppqA20 TYR 988 HB3 -0.02 0.04 -0.04 -0.04 2.98 2.91 1ppqA20 TYR 988 HD2 -0.07 -0.00 -0.18 -0.04 7.15 6.85 1ppqA20 TYR 988 HE2 -0.18 0.03 -0.17 -0.04 6.85 6.49 1ppqA20 SER 989 H 0.12 0.30 0.13 -0.55 8.46 8.45 1ppqA20 SER 989 HA 0.08 0.05 0.73 -0.75 4.49 4.60 1ppqA20 SER 989 HB2 0.17 0.08 0.06 -0.04 3.95 4.21 1ppqA20 SER 989 HB3 0.10 0.05 0.03 -0.04 3.93 4.08 1ppqA20 CYS 990 H 0.03 0.12 0.15 -0.55 8.50 8.25 1ppqA20 CYS 990 HA -0.04 0.19 1.03 -0.75 4.58 5.01 1ppqA20 CYS 990 HB2 0.00 -0.12 -0.04 -0.04 2.97 2.76 1ppqA20 CYS 990 HB3 0.01 0.00 -0.01 -0.04 2.97 2.93 1ppqA20 THR 991 H -0.22 0.52 0.29 -0.55 8.28 8.32 1ppqA20 THR 991 HA -0.08 -0.00 0.43 -0.75 4.39 3.98 1ppqA20 THR 991 HB -0.20 0.03 0.05 -0.04 4.32 4.17 1ppqA20 THR 991 HG23 -0.13 0.07 0.10 -0.04 1.22 1.22 1ppqA20 THR 992 H 0.01 0.08 0.19 -0.55 8.28 8.01 1ppqA20 THR 992 HA 0.08 0.03 0.47 -0.75 4.39 4.22 1ppqA20 THR 992 HB 0.04 0.03 0.15 -0.04 4.32 4.50 1ppqA20 THR 992 HG23 0.05 0.00 0.07 -0.04 1.22 1.30 1ppqA20 GLY 993 H 0.10 0.12 0.22 -0.55 8.43 8.32 1ppqA20 GLY 993 HA2 0.01 -0.01 0.33 -0.51 4.01 3.83 1ppqA20 GLY 993 HA3 -0.00 0.18 0.73 -0.51 4.01 4.41 1ppqA20 HIS 994 H 0.20 0.16 0.08 -0.55 8.41 8.31 1ppqA20 HIS 994 HA 0.00 0.09 0.94 -0.75 4.63 4.91 1ppqA20 HIS 994 HB2 0.01 0.18 -0.03 -0.04 3.26 3.38 1ppqA20 HIS 994 HB3 0.00 -0.19 -0.00 -0.04 3.20 2.97 1ppqA20 HIS 994 HD2 0.00 -0.05 -0.02 -0.04 6.97 6.86 1ppqA20 HIS 994 HE1 0.00 0.05 -0.12 -0.04 7.75 7.64 1ppqA20 ARG 995 H 0.05 0.12 0.11 -0.55 8.46 8.19 1ppqA20 ARG 995 HA 0.04 0.14 0.67 -0.75 4.34 4.44 1ppqA20 ARG 995 HB2 0.02 -0.02 0.12 -0.04 1.90 1.98 1ppqA20 ARG 995 HB3 0.02 0.10 -0.04 -0.04 1.80 1.83 1ppqA20 ARG 995 HG2 -0.00 -0.04 -0.06 -0.04 1.67 1.52 1ppqA20 ARG 995 HG3 0.00 0.05 -0.03 -0.04 1.67 1.65 1ppqA20 ARG 995 HD2 0.02 0.00 -0.20 -0.04 3.22 3.00 1ppqA20 ARG 995 HD3 0.00 0.02 -0.10 -0.04 3.22 3.11 1ppqA20 LEU 996 H 0.04 0.22 0.16 -0.55 8.37 8.24 1ppqA20 LEU 996 HA 0.02 -0.02 0.36 -0.75 4.35 3.96 1ppqA20 LEU 996 HB2 0.03 0.07 0.10 -0.04 1.64 1.79 1ppqA20 LEU 996 HB3 0.03 -0.00 0.02 -0.04 1.64 1.64 1ppqA20 LEU 996 HG 0.04 0.05 -0.06 -0.04 1.64 1.62 1ppqA20 LEU 996 HD13 -0.02 -0.02 -0.34 -0.04 0.93 0.50 1ppqA20 LEU 996 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.83 1ppqA20 ILE 997 H -0.00 0.08 -0.40 -0.55 8.25 7.38 1ppqA20 ILE 997 HA 0.01 0.16 0.79 -0.75 4.18 4.39 1ppqA20 ILE 997 HB -0.01 0.07 -0.02 -0.04 1.89 1.90 1ppqA20 ILE 997 HG12 0.01 -0.05 -0.12 -0.04 1.49 1.28 1ppqA20 ILE 997 HG13 0.01 0.07 -0.20 -0.04 1.21 1.06 1ppqA20 ILE 997 HG23 -0.00 -0.02 -0.12 -0.04 0.93 0.76 1ppqA20 ILE 997 HD13 0.01 0.04 -0.10 -0.04 0.88 0.78 1ppqA20 GLY 998 H 0.02 0.29 0.06 -0.55 8.43 8.26 1ppqA20 GLY 998 HA2 0.01 0.08 0.45 -0.51 4.01 4.05 1ppqA20 GLY 998 HA3 -0.02 0.05 0.90 -0.51 4.01 4.43 1ppqA20 HIS 999 H 0.06 -0.06 0.09 -0.55 8.41 7.95 1ppqA20 HIS 999 HA 0.01 0.15 0.41 -0.75 4.63 4.46 1ppqA20 HIS 999 HB2 0.02 0.15 -0.23 -0.04 3.26 3.15 1ppqA20 HIS 999 HB3 0.04 0.12 0.01 -0.04 3.20 3.32 1ppqA20 HIS 999 HD2 0.02 0.01 0.09 -0.04 6.97 7.05 1ppqA20 HIS 999 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.71 1ppqA20 SER 1000 H 0.03 -0.04 0.04 -0.55 8.46 7.94 1ppqA20 SER 1000 HA 0.05 0.00 0.32 -0.75 4.49 4.11 1ppqA20 SER 1000 HB2 -0.00 -0.05 -0.04 -0.04 3.95 3.81 1ppqA20 SER 1000 HB3 -0.09 0.22 -0.03 -0.04 3.93 4.00 1ppqA20 SER 1001 H 0.08 0.00 -0.63 -0.55 8.46 7.37 1ppqA20 SER 1001 HA 0.17 -0.01 0.55 -0.75 4.49 4.45 1ppqA20 SER 1001 HB2 -0.03 0.18 -0.00 -0.04 3.95 4.06 1ppqA20 SER 1001 HB3 -0.05 0.04 -0.13 -0.04 3.93 3.74 1ppqA20 ALA 1002 H 0.15 0.57 0.26 -0.55 8.40 8.83 1ppqA20 ALA 1002 HA 0.26 0.11 0.77 -0.75 4.34 4.73 1ppqA20 ALA 1002 HB3 0.37 -0.03 -0.08 -0.04 1.41 1.63 1ppqA20 GLU 1003 H 0.28 0.14 0.16 -0.55 8.60 8.63 1ppqA20 GLU 1003 HA 0.45 0.22 0.73 -0.75 4.29 4.94 1ppqA20 GLU 1003 HB2 0.15 0.04 -0.10 -0.04 2.09 2.14 1ppqA20 GLU 1003 HB3 0.10 -0.02 0.05 -0.04 1.99 2.08 1ppqA20 GLU 1003 HG2 0.05 0.01 -0.12 -0.04 2.34 2.24 1ppqA20 GLU 1003 HG3 0.01 0.08 -0.39 -0.04 2.34 2.00 1ppqA20 CYS 1004 H -0.27 0.30 0.03 -0.55 8.50 8.00 1ppqA20 CYS 1004 HA -0.69 0.13 0.20 -0.75 4.58 3.47 1ppqA20 CYS 1004 HB2 -1.72 0.04 -0.11 -0.04 2.97 1.14 1ppqA20 CYS 1004 HB3 -0.50 -0.06 0.00 -0.04 2.97 2.37 1ppqA20 ILE 1005 H -0.31 0.32 0.44 -0.55 8.25 8.15 1ppqA20 ILE 1005 HA -0.12 0.17 0.48 -0.75 4.18 3.95 1ppqA20 ILE 1005 HB -0.12 -0.21 0.19 -0.04 1.89 1.71 1ppqA20 ILE 1005 HG12 -0.16 -0.02 0.01 -0.04 1.49 1.27 1ppqA20 ILE 1005 HG13 -0.25 0.09 0.18 -0.04 1.21 1.19 1ppqA20 ILE 1005 HG23 -0.05 0.06 0.04 -0.04 0.93 0.94 1ppqA20 ILE 1005 HD13 -0.69 -0.04 -0.19 -0.04 0.88 -0.09 1ppqA20 LEU 1006 H -0.08 0.14 0.09 -0.55 8.37 7.97 1ppqA20 LEU 1006 HA -0.04 0.02 0.38 -0.75 4.35 3.96 1ppqA20 LEU 1006 HB2 -0.04 0.09 0.06 -0.04 1.64 1.70 1ppqA20 LEU 1006 HB3 -0.00 -0.13 -0.02 -0.04 1.64 1.44 1ppqA20 LEU 1006 HG -0.09 -0.01 -0.34 -0.04 1.64 1.16 1ppqA20 LEU 1006 HD13 0.20 -0.01 -0.14 -0.04 0.93 0.94 1ppqA20 LEU 1006 HD23 0.02 0.01 0.00 -0.04 0.89 0.88 1ppqA20 SER 1007 H -0.08 0.29 0.36 -0.55 8.46 8.48 1ppqA20 SER 1007 HA -0.07 0.01 0.38 -0.75 4.49 4.05 1ppqA20 SER 1007 HB2 -0.06 0.18 -0.10 -0.04 3.95 3.93 1ppqA20 SER 1007 HB3 -0.06 0.05 0.20 -0.04 3.93 4.08 1ppqA20 GLY 1008 H -0.03 -0.07 -0.42 -0.55 8.43 7.37 1ppqA20 GLY 1008 HA2 -0.02 0.28 0.92 -0.51 4.01 4.68 1ppqA20 GLY 1008 HA3 -0.01 -0.07 0.32 -0.51 4.01 3.73 1ppqA20 ASN 1009 H -0.01 0.12 0.12 -0.55 8.53 8.22 1ppqA20 ASN 1009 HA -0.01 0.17 0.65 -0.75 4.76 4.82 1ppqA20 ASN 1009 HB2 -0.00 0.02 0.13 -0.04 2.88 2.99 1ppqA20 ASN 1009 HB3 -0.00 0.01 0.11 -0.04 2.79 2.86 1ppqA20 ASN 1009 HD21 -0.00 0.01 0.08 -0.04 7.03 7.07 1ppqA20 ASN 1009 HD22 0.00 0.01 0.02 -0.04 7.74 7.73 1ppqA20 THR 1010 H -0.00 -0.06 -0.28 -0.55 8.28 7.39 1ppqA20 THR 1010 HA 0.00 0.22 0.47 -0.75 4.39 4.33 1ppqA20 THR 1010 HB 0.07 -0.04 -0.07 -0.04 4.32 4.24 1ppqA20 THR 1010 HG23 0.01 -0.05 0.07 -0.04 1.22 1.21 1ppqA20 ALA 1011 H 0.07 0.20 0.03 -0.55 8.40 8.16 1ppqA20 ALA 1011 HA -0.08 0.14 0.64 -0.75 4.34 4.29 1ppqA20 ALA 1011 HB3 -0.09 0.07 -0.08 -0.04 1.41 1.27 1ppqA20 HIS 1012 H -0.26 0.38 0.17 -0.55 8.41 8.15 1ppqA20 HIS 1012 HA -0.25 0.11 0.48 -0.75 4.63 4.22 1ppqA20 HIS 1012 HB2 0.03 0.02 0.17 -0.04 3.26 3.44 1ppqA20 HIS 1012 HB3 -0.03 0.11 -0.06 -0.04 3.20 3.18 1ppqA20 HIS 1012 HD2 -0.04 -0.17 -0.23 -0.04 6.97 6.48 1ppqA20 HIS 1012 HE1 0.01 0.02 -0.10 -0.04 7.75 7.64 1ppqA20 TRP 1013 H 0.25 0.22 0.13 -0.55 7.97 8.03 1ppqA20 TRP 1013 HA -0.02 0.07 0.51 -0.75 4.62 4.43 1ppqA20 TRP 1013 HB2 0.09 0.13 0.05 -0.04 3.23 3.46 1ppqA20 TRP 1013 HB3 0.11 -0.14 0.02 -0.04 3.23 3.17 1ppqA20 TRP 1013 HD1 0.10 0.11 0.01 -0.04 7.22 7.40 1ppqA20 TRP 1013 HE1 0.06 0.20 -0.38 -0.04 10.20 10.04 1ppqA20 TRP 1013 HE3 0.07 -0.21 -0.40 -0.04 7.59 7.01 1ppqA20 TRP 1013 HZ2 0.03 0.17 -0.04 -0.04 7.44 7.55 1ppqA20 TRP 1013 HZ3 0.03 0.16 0.13 -0.04 7.13 7.41 1ppqA20 TRP 1013 HH2 0.01 0.08 -0.07 -0.04 7.19 7.17 1ppqA20 SER 1014 H 0.29 -0.00 0.15 -0.55 8.46 8.35 1ppqA20 SER 1014 HA 0.05 0.16 0.37 -0.75 4.49 4.32 1ppqA20 SER 1014 HB2 0.05 0.05 0.15 -0.04 3.95 4.16 1ppqA20 SER 1014 HB3 0.04 0.06 0.16 -0.04 3.93 4.15 1ppqA20 THR 1015 H 0.20 -0.11 -0.44 -0.55 8.28 7.38 1ppqA20 THR 1015 HA 0.01 0.02 0.59 -0.75 4.39 4.26 1ppqA20 THR 1015 HB -0.30 0.13 -0.01 -0.04 4.32 4.09 1ppqA20 THR 1015 HG23 -0.22 -0.07 -0.15 -0.04 1.22 0.75 1ppqA20 LYS 1016 H -0.03 0.03 0.19 -0.55 8.42 8.05 1ppqA20 LYS 1016 HA 0.02 0.23 0.68 -0.75 4.32 4.50 1ppqA20 LYS 1016 HB2 -0.01 -0.09 -0.05 -0.04 1.87 1.69 1ppqA20 LYS 1016 HB3 0.00 0.04 -0.00 -0.04 1.79 1.79 1ppqA20 LYS 1016 HG2 0.01 -0.01 0.00 -0.04 1.46 1.42 1ppqA20 LYS 1016 HG3 0.02 0.07 -0.03 -0.04 1.46 1.49 1ppqA20 LYS 1016 HD2 0.03 -0.02 -0.12 -0.04 1.69 1.54 1ppqA20 LYS 1016 HD3 0.01 -0.12 0.10 -0.04 1.68 1.62 1ppqA20 LYS 1016 HE2 0.01 -0.04 0.03 -0.04 2.99 2.95 1ppqA20 LYS 1016 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 1ppqA20 PRO 1017 HA -0.01 0.05 0.32 -0.51 4.44 4.29 1ppqA20 PRO 1017 HB2 0.00 0.04 0.04 -0.04 2.28 2.33 1ppqA20 PRO 1017 HB3 0.01 0.02 0.06 -0.04 2.02 2.06 1ppqA20 PRO 1017 HG2 0.01 0.02 0.08 -0.04 2.03 2.09 1ppqA20 PRO 1017 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 1ppqA20 PRO 1017 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 1ppqA20 PRO 1017 HD3 0.03 0.22 0.23 -0.04 3.65 4.09 1ppqA20 PRO 1018 HA -0.00 0.03 0.32 -0.51 4.44 4.27 1ppqA20 PRO 1018 HB2 -0.01 -0.05 -0.02 -0.04 2.28 2.16 1ppqA20 PRO 1018 HB3 0.00 0.05 0.04 -0.04 2.02 2.07 1ppqA20 PRO 1018 HG2 0.00 -0.00 -0.00 -0.04 2.03 1.98 1ppqA20 PRO 1018 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 1ppqA20 PRO 1018 HD2 -0.00 -0.08 -0.23 -0.04 3.68 3.32 1ppqA20 PRO 1018 HD3 0.00 0.10 0.07 -0.04 3.65 3.78 1ppqA20 ILE 1019 H -0.03 0.08 -0.34 -0.55 8.25 7.40 1ppqA20 ILE 1019 HA -0.06 0.22 0.43 -0.75 4.18 4.03 1ppqA20 ILE 1019 HB -0.08 0.19 -0.10 -0.04 1.89 1.86 1ppqA20 ILE 1019 HG12 -0.07 0.03 0.02 -0.04 1.49 1.43 1ppqA20 ILE 1019 HG13 -0.04 -0.45 0.17 -0.04 1.21 0.85 1ppqA20 ILE 1019 HG23 -0.02 0.08 -0.07 -0.04 0.93 0.89 1ppqA20 ILE 1019 HD13 -0.26 0.05 0.05 -0.04 0.88 0.67 1ppqA20 CYS 1020 H -0.01 0.05 0.14 -0.55 8.50 8.12 1ppqA20 CYS 1020 HA 0.03 -0.09 0.25 -0.75 4.58 4.02 1ppqA20 CYS 1020 HB2 0.01 -0.10 0.04 -0.04 2.97 2.87 1ppqA20 CYS 1020 HB3 0.00 0.14 0.06 -0.04 2.97 3.13 1ppqA20 GLN 1021 H 0.05 0.22 0.17 -0.55 8.47 8.36 1ppqA20 GLN 1021 HA 0.02 0.25 0.58 -0.75 4.36 4.46 1ppqA20 GLN 1021 HB2 0.02 0.04 0.06 -0.04 2.15 2.23 1ppqA20 GLN 1021 HB3 0.02 -0.18 0.10 -0.04 2.02 1.93 1ppqA20 GLN 1021 HG2 0.01 0.10 -0.20 -0.04 2.40 2.28 1ppqA20 GLN 1021 HG3 0.01 0.02 0.05 -0.04 2.39 2.43 1ppqA20 GLN 1021 HE21 -0.00 -0.00 -0.14 -0.04 6.97 6.78 1ppqA20 GLN 1021 HE22 0.00 -0.04 -0.05 -0.04 7.69 7.57 1ppqA20 ARG 1022 H 0.11 -0.17 0.02 -0.55 8.46 7.87 1ppqA20 ARG 1022 HA 0.16 -0.07 0.39 -0.75 4.34 4.06 1ppqA20 ARG 1022 HB2 0.22 -0.03 -0.20 -0.04 1.90 1.84 1ppqA20 ARG 1022 HB3 0.08 0.29 0.05 -0.04 1.80 2.18 1ppqA20 ARG 1022 HG2 0.05 0.02 -0.33 -0.04 1.67 1.36 1ppqA20 ARG 1022 HG3 0.25 -0.01 -0.07 -0.04 1.67 1.80 1ppqA20 ARG 1022 HD2 0.09 -0.03 -0.09 -0.04 3.22 3.14 1ppqA20 ARG 1022 HD3 0.10 -0.03 -0.10 -0.04 3.22 3.15 1ppqA20 ILE 1023 H -0.20 0.14 0.18 -0.55 8.25 7.82 1ppqA20 ILE 1023 HA -0.03 0.25 0.82 -0.75 4.18 4.45 1ppqA20 ILE 1023 HB -0.06 0.07 0.01 -0.04 1.89 1.86 1ppqA20 ILE 1023 HG12 -0.17 -0.12 0.23 -0.04 1.49 1.39 1ppqA20 ILE 1023 HG13 -0.18 0.02 0.14 -0.04 1.21 1.14 1ppqA20 ILE 1023 HG23 -0.03 -0.03 -0.05 -0.04 0.93 0.78 1ppqA20 ILE 1023 HD13 -0.07 0.00 0.00 -0.04 0.88 0.77 1ppqA20 PRO 1024 HA -0.02 0.10 0.18 -0.51 4.44 4.20 1ppqA20 PRO 1024 HB2 -0.02 0.00 0.07 -0.04 2.28 2.30 1ppqA20 PRO 1024 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 1ppqA20 PRO 1024 HG2 -0.01 0.02 0.07 -0.04 2.03 2.06 1ppqA20 PRO 1024 HG3 -0.01 0.07 0.06 -0.04 2.03 2.12 1ppqA20 PRO 1024 HD2 -0.02 0.06 0.15 -0.04 3.68 3.83 1ppqA20 PRO 1024 HD3 -0.02 0.24 0.23 -0.04 3.65 4.07