============================================================================= 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 0.137 3.918 -4.424 -99.200 -91.000 TYR 32 0.840 -2.552 -0.778 0.876 -99.200 -91.000 HIS 38 0.900 -16.509 -1.041 -1.239 -99.200 -91.000 HIS 43 0.900 -0.831 -3.651 8.913 -99.200 -91.000 HIS 56 0.900 10.005 -5.730 -4.010 -99.200 -91.000 TRP 57 1.040 5.235 -0.683 -0.569 -99.200 -91.000 TRP6 57 1.020 5.176 1.315 0.681 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ppqA19 GLU 957 HA -0.01 -0.11 0.22 -0.75 4.29 3.63 1ppqA19 GLU 957 HB2 -0.01 -0.01 0.04 -0.04 2.09 2.07 1ppqA19 GLU 957 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.95 1ppqA19 GLU 957 HG2 -0.02 0.11 -0.30 -0.04 2.34 2.09 1ppqA19 GLU 957 HG3 -0.02 -0.05 0.01 -0.04 2.34 2.25 1ppqA19 ALA 958 H -0.02 0.06 0.08 -0.55 8.40 7.98 1ppqA19 ALA 958 HA -0.02 0.13 0.58 -0.75 4.34 4.27 1ppqA19 ALA 958 HB3 -0.02 0.01 0.03 -0.04 1.41 1.38 1ppqA19 GLU 959 H -0.02 0.19 0.14 -0.55 8.60 8.37 1ppqA19 GLU 959 HA -0.03 0.07 0.70 -0.75 4.29 4.28 1ppqA19 GLU 959 HB2 -0.02 0.05 0.11 -0.04 2.09 2.19 1ppqA19 GLU 959 HB3 -0.02 0.02 0.26 -0.04 1.99 2.21 1ppqA19 GLU 959 HG2 -0.03 0.03 -0.07 -0.04 2.34 2.23 1ppqA19 GLU 959 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.29 1ppqA19 ALA 960 H -0.04 0.05 0.20 -0.55 8.40 8.06 1ppqA19 ALA 960 HA -0.07 0.15 0.55 -0.75 4.34 4.21 1ppqA19 ALA 960 HB3 -0.06 0.01 -0.17 -0.04 1.41 1.14 1ppqA19 LYS 961 H -0.05 -0.12 0.21 -0.55 8.42 7.91 1ppqA19 LYS 961 HA -0.07 -0.03 0.53 -0.75 4.32 3.99 1ppqA19 LYS 961 HB2 -0.04 0.04 0.15 -0.04 1.87 1.98 1ppqA19 LYS 961 HB3 -0.04 0.07 0.09 -0.04 1.79 1.87 1ppqA19 LYS 961 HG2 -0.04 0.02 0.05 -0.04 1.46 1.45 1ppqA19 LYS 961 HG3 -0.04 -0.08 0.15 -0.04 1.46 1.45 1ppqA19 LYS 961 HD2 -0.03 0.03 0.04 -0.04 1.69 1.70 1ppqA19 LYS 961 HD3 -0.02 0.05 0.01 -0.04 1.68 1.67 1ppqA19 LYS 961 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 1ppqA19 LYS 961 HE3 -0.02 -0.02 0.04 -0.04 2.99 2.94 1ppqA19 SER 962 H -0.06 -0.07 0.18 -0.55 8.46 7.96 1ppqA19 SER 962 HA -0.04 -0.08 0.38 -0.75 4.49 3.99 1ppqA19 SER 962 HB2 -0.03 -0.08 -0.08 -0.04 3.95 3.72 1ppqA19 SER 962 HB3 -0.04 0.24 0.08 -0.04 3.93 4.18 1ppqA19 CYS 963 H -0.08 0.30 0.27 -0.55 8.50 8.44 1ppqA19 CYS 963 HA -0.17 0.20 0.57 -0.75 4.58 4.42 1ppqA19 CYS 963 HB2 -0.14 0.10 0.07 -0.04 2.97 2.96 1ppqA19 CYS 963 HB3 -0.50 -0.06 -0.04 -0.04 2.97 2.33 1ppqA19 LYS 964 H -0.05 0.24 0.05 -0.55 8.42 8.11 1ppqA19 LYS 964 HA 0.06 -0.01 0.53 -0.75 4.32 4.14 1ppqA19 LYS 964 HB2 -0.01 0.13 -0.22 -0.04 1.87 1.74 1ppqA19 LYS 964 HB3 -0.01 0.02 0.01 -0.04 1.79 1.77 1ppqA19 LYS 964 HG2 0.01 -0.02 -0.06 -0.04 1.46 1.35 1ppqA19 LYS 964 HG3 0.02 0.03 -0.26 -0.04 1.46 1.21 1ppqA19 LYS 964 HD2 0.01 0.00 -0.07 -0.04 1.69 1.58 1ppqA19 LYS 964 HD3 -0.05 -0.07 0.03 -0.04 1.68 1.55 1ppqA19 LYS 964 HE2 -0.01 0.13 0.05 -0.04 2.99 3.11 1ppqA19 LYS 964 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 1ppqA19 THR 965 H 0.12 0.13 0.05 -0.55 8.28 8.03 1ppqA19 THR 965 HA 0.13 0.15 0.68 -0.75 4.39 4.60 1ppqA19 THR 965 HB 0.63 -0.08 -0.00 -0.04 4.32 4.83 1ppqA19 THR 965 HG23 0.27 0.00 -0.09 -0.04 1.22 1.36 1ppqA19 PRO 966 HA 0.08 0.09 0.28 -0.51 4.44 4.37 1ppqA19 PRO 966 HB2 0.20 0.05 0.03 -0.04 2.28 2.52 1ppqA19 PRO 966 HB3 0.10 0.03 -0.00 -0.04 2.02 2.10 1ppqA19 PRO 966 HG2 -0.80 -0.05 -0.01 -0.04 2.03 1.14 1ppqA19 PRO 966 HG3 -0.83 0.03 -0.02 -0.04 2.03 1.18 1ppqA19 PRO 966 HD2 -0.09 0.03 0.13 -0.04 3.68 3.72 1ppqA19 PRO 966 HD3 0.37 0.10 0.14 -0.04 3.65 4.21 1ppqA19 PRO 967 HA 0.09 0.07 0.41 -0.51 4.44 4.50 1ppqA19 PRO 967 HB2 0.05 0.02 -0.12 -0.04 2.28 2.19 1ppqA19 PRO 967 HB3 0.05 0.00 0.09 -0.04 2.02 2.12 1ppqA19 PRO 967 HG2 0.04 0.05 0.04 -0.04 2.03 2.12 1ppqA19 PRO 967 HG3 0.06 0.08 0.10 -0.04 2.03 2.22 1ppqA19 PRO 967 HD2 0.07 0.04 0.15 -0.04 3.68 3.90 1ppqA19 PRO 967 HD3 0.08 0.20 0.21 -0.04 3.65 4.10 1ppqA19 ASP 968 H 0.05 0.11 0.05 -0.55 8.40 8.07 1ppqA19 ASP 968 HA -0.01 0.20 0.83 -0.75 4.63 4.90 1ppqA19 ASP 968 HB2 -0.02 0.08 0.03 -0.04 2.71 2.76 1ppqA19 ASP 968 HB3 0.00 0.01 0.00 -0.04 2.70 2.67 1ppqA19 PRO 969 HA 0.02 -0.02 0.32 -0.51 4.44 4.24 1ppqA19 PRO 969 HB2 0.02 0.03 -0.21 -0.04 2.28 2.08 1ppqA19 PRO 969 HB3 0.02 -0.05 -0.07 -0.04 2.02 1.89 1ppqA19 PRO 969 HG2 0.13 -0.05 -0.12 -0.04 2.03 1.95 1ppqA19 PRO 969 HG3 0.05 0.11 -0.13 -0.04 2.03 2.02 1ppqA19 PRO 969 HD2 0.01 0.06 0.02 -0.04 3.68 3.73 1ppqA19 PRO 969 HD3 0.09 0.41 -0.10 -0.04 3.65 4.00 1ppqA19 VAL 970 H 0.02 0.04 0.15 -0.55 8.24 7.90 1ppqA19 VAL 970 HA 0.00 0.07 0.46 -0.75 4.13 3.90 1ppqA19 VAL 970 HB 0.02 0.03 0.13 -0.04 2.12 2.26 1ppqA19 VAL 970 HG13 0.06 -0.01 0.04 -0.04 0.97 1.03 1ppqA19 VAL 970 HG23 0.02 0.00 -0.02 -0.04 0.95 0.91 1ppqA19 ASN 971 H -0.01 0.12 0.18 -0.55 8.53 8.27 1ppqA19 ASN 971 HA -0.04 0.00 0.37 -0.75 4.76 4.33 1ppqA19 ASN 971 HB2 -0.09 0.18 -0.05 -0.04 2.88 2.88 1ppqA19 ASN 971 HB3 -0.13 -0.03 0.21 -0.04 2.79 2.79 1ppqA19 ASN 971 HD21 0.12 0.04 -0.08 -0.04 7.03 7.07 1ppqA19 ASN 971 HD22 0.06 0.01 -0.04 -0.04 7.74 7.73 1ppqA19 GLY 972 H -0.04 0.19 -0.02 -0.55 8.43 8.01 1ppqA19 GLY 972 HA2 -0.06 -0.03 0.27 -0.51 4.01 3.68 1ppqA19 GLY 972 HA3 -0.06 0.01 0.48 -0.51 4.01 3.93 1ppqA19 MET 973 H -0.06 0.08 0.12 -0.55 8.47 8.06 1ppqA19 MET 973 HA -0.09 0.16 0.69 -0.75 4.52 4.52 1ppqA19 MET 973 HB2 -0.10 0.13 0.10 -0.04 2.15 2.24 1ppqA19 MET 973 HB3 -0.06 -0.02 0.09 -0.04 2.03 2.00 1ppqA19 MET 973 HG2 -0.06 -0.10 0.10 -0.04 2.63 2.53 1ppqA19 MET 973 HG3 -0.08 0.00 -0.14 -0.04 2.56 2.31 1ppqA19 MET 973 HE3 -0.04 -0.01 0.01 -0.04 2.10 2.02 1ppqA19 VAL 974 H -0.25 0.24 0.21 -0.55 8.24 7.89 1ppqA19 VAL 974 HA -0.22 0.05 0.94 -0.75 4.13 4.14 1ppqA19 VAL 974 HB -0.09 0.02 -0.11 -0.04 2.12 1.90 1ppqA19 VAL 974 HG13 -0.52 0.04 -0.03 -0.04 0.97 0.42 1ppqA19 VAL 974 HG23 -0.13 0.04 -0.07 -0.04 0.95 0.75 1ppqA19 HIS 975 H -0.40 0.20 0.13 -0.55 8.41 7.80 1ppqA19 HIS 975 HA -0.31 -0.14 0.28 -0.75 4.63 3.72 1ppqA19 HIS 975 HB2 -0.21 -0.25 0.16 -0.04 3.26 2.93 1ppqA19 HIS 975 HB3 -0.48 0.01 -0.01 -0.04 3.20 2.68 1ppqA19 HIS 975 HD2 -0.16 -0.01 -0.16 -0.04 6.97 6.59 1ppqA19 HIS 975 HE1 -0.01 -0.04 -0.07 -0.04 7.75 7.59 1ppqA19 VAL 976 H 0.17 0.03 0.10 -0.55 8.24 7.98 1ppqA19 VAL 976 HA 0.09 -0.16 0.28 -0.75 4.13 3.59 1ppqA19 VAL 976 HB 0.09 0.25 0.05 -0.04 2.12 2.47 1ppqA19 VAL 976 HG13 0.04 -0.00 -0.11 -0.04 0.97 0.86 1ppqA19 VAL 976 HG23 0.21 -0.02 -0.01 -0.04 0.95 1.10 1ppqA19 ILE 977 H 0.04 -0.08 -0.05 -0.55 8.25 7.61 1ppqA19 ILE 977 HA -0.01 0.30 0.81 -0.75 4.18 4.53 1ppqA19 ILE 977 HB 0.02 -0.09 0.06 -0.04 1.89 1.83 1ppqA19 ILE 977 HG12 -0.02 -0.22 -0.10 -0.04 1.49 1.11 1ppqA19 ILE 977 HG13 -0.02 0.10 0.02 -0.04 1.21 1.27 1ppqA19 ILE 977 HG23 -0.00 0.03 -0.05 -0.04 0.93 0.87 1ppqA19 ILE 977 HD13 -0.05 0.08 -0.17 -0.04 0.88 0.69 1ppqA19 THR 978 H 0.04 -0.18 0.05 -0.55 8.28 7.63 1ppqA19 THR 978 HA 0.02 0.20 0.48 -0.75 4.39 4.34 1ppqA19 THR 978 HB 0.02 -0.06 0.02 -0.04 4.32 4.26 1ppqA19 THR 978 HG23 0.01 0.01 -0.04 -0.04 1.22 1.16 1ppqA19 ASP 979 H 0.04 0.09 0.14 -0.55 8.40 8.13 1ppqA19 ASP 979 HA 0.03 0.15 0.63 -0.75 4.63 4.69 1ppqA19 ASP 979 HB2 0.02 0.01 0.07 -0.04 2.71 2.78 1ppqA19 ASP 979 HB3 0.02 -0.05 0.05 -0.04 2.70 2.68 1ppqA19 ILE 980 H 0.05 0.27 0.09 -0.55 8.25 8.10 1ppqA19 ILE 980 HA 0.19 0.17 0.80 -0.75 4.18 4.59 1ppqA19 ILE 980 HB 0.28 0.06 0.22 -0.04 1.89 2.42 1ppqA19 ILE 980 HG12 0.06 -0.05 0.09 -0.04 1.49 1.55 1ppqA19 ILE 980 HG13 0.05 0.02 0.06 -0.04 1.21 1.29 1ppqA19 ILE 980 HG23 0.15 -0.03 0.03 -0.04 0.93 1.04 1ppqA19 ILE 980 HD13 0.02 0.05 0.05 -0.04 0.88 0.97 1ppqA19 GLN 981 H 0.01 0.13 -0.44 -0.55 8.47 7.63 1ppqA19 GLN 981 HA -0.08 -0.00 0.86 -0.75 4.36 4.38 1ppqA19 GLN 981 HB2 -0.03 0.11 0.04 -0.04 2.15 2.24 1ppqA19 GLN 981 HB3 -0.05 -0.06 0.23 -0.04 2.02 2.10 1ppqA19 GLN 981 HG2 -0.02 0.12 0.07 -0.04 2.40 2.52 1ppqA19 GLN 981 HG3 -0.04 -0.14 0.16 -0.04 2.39 2.34 1ppqA19 GLN 981 HE21 -0.01 0.07 0.00 -0.04 6.97 6.99 1ppqA19 GLN 981 HE22 0.01 0.02 0.00 -0.04 7.69 7.68 1ppqA19 VAL 982 H -0.10 0.03 0.16 -0.55 8.24 7.77 1ppqA19 VAL 982 HA -0.22 0.12 0.44 -0.75 4.13 3.71 1ppqA19 VAL 982 HB -0.13 0.09 0.05 -0.04 2.12 2.09 1ppqA19 VAL 982 HG13 -0.07 -0.02 0.01 -0.04 0.97 0.86 1ppqA19 VAL 982 HG23 -0.10 0.04 -0.04 -0.04 0.95 0.81 1ppqA19 GLY 983 H -0.14 0.42 0.29 -0.55 8.43 8.45 1ppqA19 GLY 983 HA2 -0.04 0.02 0.35 -0.51 4.01 3.84 1ppqA19 GLY 983 HA3 -0.03 0.11 0.58 -0.51 4.01 4.15 1ppqA19 SER 984 H -0.07 0.15 -0.14 -0.55 8.46 7.86 1ppqA19 SER 984 HA 0.05 0.18 0.72 -0.75 4.49 4.68 1ppqA19 SER 984 HB2 0.09 -0.00 0.08 -0.04 3.95 4.08 1ppqA19 SER 984 HB3 0.12 -0.07 0.20 -0.04 3.93 4.14 1ppqA19 ARG 985 H 0.12 0.16 0.10 -0.55 8.46 8.29 1ppqA19 ARG 985 HA 0.29 0.24 0.94 -0.75 4.34 5.06 1ppqA19 ARG 985 HB2 0.11 0.04 -0.12 -0.04 1.90 1.88 1ppqA19 ARG 985 HB3 0.08 -0.04 0.18 -0.04 1.80 1.98 1ppqA19 ARG 985 HG2 0.09 0.07 -0.06 -0.04 1.67 1.73 1ppqA19 ARG 985 HG3 0.14 0.09 0.07 -0.04 1.67 1.92 1ppqA19 ARG 985 HD2 0.08 -0.02 -0.03 -0.04 3.22 3.22 1ppqA19 ARG 985 HD3 0.07 -0.02 0.01 -0.04 3.22 3.23 1ppqA19 ILE 986 H 0.14 0.11 0.09 -0.55 8.25 8.04 1ppqA19 ILE 986 HA -0.02 0.18 0.71 -0.75 4.18 4.29 1ppqA19 ILE 986 HB -0.18 -0.06 0.16 -0.04 1.89 1.77 1ppqA19 ILE 986 HG12 -0.70 -0.01 -0.01 -0.04 1.49 0.74 1ppqA19 ILE 986 HG13 -0.57 0.01 -0.01 -0.04 1.21 0.60 1ppqA19 ILE 986 HG23 0.08 -0.06 -0.00 -0.04 0.93 0.91 1ppqA19 ILE 986 HD13 -0.77 0.02 -0.27 -0.04 0.88 -0.19 1ppqA19 THR 987 H -0.22 0.16 0.14 -0.55 8.28 7.82 1ppqA19 THR 987 HA -0.11 0.16 0.78 -0.75 4.39 4.48 1ppqA19 THR 987 HB -0.02 0.15 -0.01 -0.04 4.32 4.39 1ppqA19 THR 987 HG23 -0.00 0.02 -0.19 -0.04 1.22 1.01 1ppqA19 TYR 988 H 0.11 0.44 -0.07 -0.55 8.29 8.22 1ppqA19 TYR 988 HA -0.08 0.09 0.93 -0.75 4.56 4.75 1ppqA19 TYR 988 HB2 -0.04 -0.07 0.10 -0.04 3.06 3.01 1ppqA19 TYR 988 HB3 -0.05 0.08 -0.08 -0.04 2.98 2.89 1ppqA19 TYR 988 HD2 -0.06 -0.01 -0.25 -0.04 7.15 6.80 1ppqA19 TYR 988 HE2 -0.10 0.08 -0.26 -0.04 6.85 6.53 1ppqA19 SER 989 H -0.01 0.25 0.14 -0.55 8.46 8.29 1ppqA19 SER 989 HA 0.00 0.13 0.60 -0.75 4.49 4.47 1ppqA19 SER 989 HB2 -0.04 -0.04 0.19 -0.04 3.95 4.02 1ppqA19 SER 989 HB3 -0.03 0.05 0.01 -0.04 3.93 3.92 1ppqA19 CYS 990 H -0.02 0.11 0.08 -0.55 8.50 8.12 1ppqA19 CYS 990 HA -0.05 0.02 0.30 -0.75 4.58 4.10 1ppqA19 CYS 990 HB2 0.02 -0.13 -0.31 -0.04 2.97 2.51 1ppqA19 CYS 990 HB3 0.01 0.27 0.06 -0.04 2.97 3.27 1ppqA19 THR 991 H -0.19 0.49 0.31 -0.55 8.28 8.34 1ppqA19 THR 991 HA -0.11 -0.06 0.43 -0.75 4.39 3.89 1ppqA19 THR 991 HB -0.19 0.00 0.17 -0.04 4.32 4.26 1ppqA19 THR 991 HG23 -0.83 0.02 0.13 -0.04 1.22 0.49 1ppqA19 THR 992 H -0.06 0.05 0.19 -0.55 8.28 7.91 1ppqA19 THR 992 HA -0.01 0.08 0.37 -0.75 4.39 4.08 1ppqA19 THR 992 HB -0.01 -0.02 0.14 -0.04 4.32 4.38 1ppqA19 THR 992 HG23 0.00 0.01 -0.06 -0.04 1.22 1.13 1ppqA19 GLY 993 H 0.04 0.18 0.10 -0.55 8.43 8.20 1ppqA19 GLY 993 HA2 0.06 -0.01 0.37 -0.51 4.01 3.92 1ppqA19 GLY 993 HA3 0.13 0.23 0.89 -0.51 4.01 4.74 1ppqA19 HIS 994 H 0.24 0.57 -0.23 -0.55 8.41 8.46 1ppqA19 HIS 994 HA -0.01 -0.15 0.63 -0.75 4.63 4.34 1ppqA19 HIS 994 HB2 -0.01 0.21 0.13 -0.04 3.26 3.56 1ppqA19 HIS 994 HB3 -0.01 -0.16 -0.05 -0.04 3.20 2.93 1ppqA19 HIS 994 HD2 -0.01 0.04 -0.07 -0.04 6.97 6.89 1ppqA19 HIS 994 HE1 -0.01 0.02 -0.05 -0.04 7.75 7.67 1ppqA19 ARG 995 H 0.01 0.14 0.25 -0.55 8.46 8.31 1ppqA19 ARG 995 HA 0.02 0.09 0.52 -0.75 4.34 4.22 1ppqA19 ARG 995 HB2 0.00 0.04 0.09 -0.04 1.90 2.00 1ppqA19 ARG 995 HB3 -0.01 -0.04 0.13 -0.04 1.80 1.83 1ppqA19 ARG 995 HG2 -0.01 0.13 -0.25 -0.04 1.67 1.51 1ppqA19 ARG 995 HG3 -0.00 -0.01 0.03 -0.04 1.67 1.64 1ppqA19 ARG 995 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.11 1ppqA19 ARG 995 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.16 1ppqA19 LEU 996 H 0.00 0.16 0.20 -0.55 8.37 8.18 1ppqA19 LEU 996 HA -0.02 0.44 0.59 -0.75 4.35 4.61 1ppqA19 LEU 996 HB2 -0.02 0.01 0.13 -0.04 1.64 1.72 1ppqA19 LEU 996 HB3 -0.06 -0.18 -0.03 -0.04 1.64 1.32 1ppqA19 LEU 996 HG 0.02 0.16 -0.03 -0.04 1.64 1.74 1ppqA19 LEU 996 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 1ppqA19 LEU 996 HD23 -0.04 0.01 -0.32 -0.04 0.89 0.51 1ppqA19 ILE 997 H -0.04 0.30 0.28 -0.55 8.25 8.24 1ppqA19 ILE 997 HA -0.02 0.21 0.88 -0.75 4.18 4.49 1ppqA19 ILE 997 HB -0.03 -0.04 0.25 -0.04 1.89 2.03 1ppqA19 ILE 997 HG12 -0.02 0.00 0.01 -0.04 1.49 1.44 1ppqA19 ILE 997 HG13 -0.02 0.05 -0.12 -0.04 1.21 1.08 1ppqA19 ILE 997 HG23 -0.02 0.01 0.03 -0.04 0.93 0.91 1ppqA19 ILE 997 HD13 -0.02 0.01 0.02 -0.04 0.88 0.84 1ppqA19 GLY 998 H -0.03 0.32 -0.34 -0.55 8.43 7.84 1ppqA19 GLY 998 HA2 -0.01 0.16 0.48 -0.51 4.01 4.13 1ppqA19 GLY 998 HA3 -0.07 -0.04 0.38 -0.51 4.01 3.78 1ppqA19 HIS 999 H -0.00 -0.08 0.23 -0.55 8.41 8.01 1ppqA19 HIS 999 HA 0.00 0.25 0.83 -0.75 4.63 4.96 1ppqA19 HIS 999 HB2 0.01 0.04 -0.10 -0.04 3.26 3.18 1ppqA19 HIS 999 HB3 0.03 0.08 0.12 -0.04 3.20 3.38 1ppqA19 HIS 999 HD2 0.02 0.05 0.06 -0.04 6.97 7.05 1ppqA19 HIS 999 HE1 0.05 -0.00 -0.07 -0.04 7.75 7.68 1ppqA19 SER 1000 H -0.01 -0.16 0.21 -0.55 8.46 7.96 1ppqA19 SER 1000 HA 0.15 0.02 0.40 -0.75 4.49 4.30 1ppqA19 SER 1000 HB2 -0.00 -0.05 -0.04 -0.04 3.95 3.82 1ppqA19 SER 1000 HB3 -0.04 0.26 0.07 -0.04 3.93 4.18 1ppqA19 SER 1001 H 0.33 0.07 -0.35 -0.55 8.46 7.97 1ppqA19 SER 1001 HA 0.13 0.04 0.43 -0.75 4.49 4.34 1ppqA19 SER 1001 HB2 0.12 0.20 -0.01 -0.04 3.95 4.22 1ppqA19 SER 1001 HB3 0.40 -0.00 -0.16 -0.04 3.93 4.12 1ppqA19 ALA 1002 H 0.09 0.46 0.15 -0.55 8.40 8.55 1ppqA19 ALA 1002 HA 0.15 0.08 0.59 -0.75 4.34 4.40 1ppqA19 ALA 1002 HB3 0.06 0.01 -0.18 -0.04 1.41 1.26 1ppqA19 GLU 1003 H 0.34 0.02 0.20 -0.55 8.60 8.61 1ppqA19 GLU 1003 HA 0.38 0.34 0.98 -0.75 4.29 5.23 1ppqA19 GLU 1003 HB2 0.13 0.06 -0.08 -0.04 2.09 2.16 1ppqA19 GLU 1003 HB3 0.10 -0.06 0.13 -0.04 1.99 2.12 1ppqA19 GLU 1003 HG2 0.02 -0.04 -0.34 -0.04 2.34 1.94 1ppqA19 GLU 1003 HG3 0.07 0.20 -0.03 -0.04 2.34 2.54 1ppqA19 CYS 1004 H -0.22 0.35 0.09 -0.55 8.50 8.17 1ppqA19 CYS 1004 HA -0.73 0.05 0.19 -0.75 4.58 3.35 1ppqA19 CYS 1004 HB2 -2.53 -0.01 -0.06 -0.04 2.97 0.33 1ppqA19 CYS 1004 HB3 -0.69 -0.06 0.11 -0.04 2.97 2.29 1ppqA19 ILE 1005 H -0.15 0.48 0.31 -0.55 8.25 8.34 1ppqA19 ILE 1005 HA -0.11 0.10 0.93 -0.75 4.18 4.35 1ppqA19 ILE 1005 HB -0.03 0.02 -0.01 -0.04 1.89 1.83 1ppqA19 ILE 1005 HG12 0.00 0.05 0.16 -0.04 1.49 1.66 1ppqA19 ILE 1005 HG13 -0.01 0.02 -0.12 -0.04 1.21 1.06 1ppqA19 ILE 1005 HG23 -0.02 0.01 -0.18 -0.04 0.93 0.69 1ppqA19 ILE 1005 HD13 0.01 0.00 -0.04 -0.04 0.88 0.81 1ppqA19 LEU 1006 H -0.06 0.14 0.10 -0.55 8.37 8.00 1ppqA19 LEU 1006 HA -0.05 0.02 0.46 -0.75 4.35 4.03 1ppqA19 LEU 1006 HB2 -0.03 0.02 0.17 -0.04 1.64 1.75 1ppqA19 LEU 1006 HB3 -0.03 0.10 -0.03 -0.04 1.64 1.64 1ppqA19 LEU 1006 HG -0.07 -0.00 -0.11 -0.04 1.64 1.42 1ppqA19 LEU 1006 HD13 -0.07 -0.03 0.03 -0.04 0.93 0.82 1ppqA19 LEU 1006 HD23 -0.04 0.02 -0.07 -0.04 0.89 0.75 1ppqA19 SER 1007 H 0.04 0.29 0.43 -0.55 8.46 8.67 1ppqA19 SER 1007 HA 0.01 0.10 0.48 -0.75 4.49 4.32 1ppqA19 SER 1007 HB2 -0.01 -0.01 0.12 -0.04 3.95 4.00 1ppqA19 SER 1007 HB3 0.04 0.10 0.15 -0.04 3.93 4.18 1ppqA19 GLY 1008 H 0.03 0.06 -0.30 -0.55 8.43 7.67 1ppqA19 GLY 1008 HA2 0.00 0.13 0.32 -0.51 4.01 3.95 1ppqA19 GLY 1008 HA3 0.01 0.03 0.44 -0.51 4.01 3.98 1ppqA19 ASN 1009 H 0.02 0.18 0.10 -0.55 8.53 8.30 1ppqA19 ASN 1009 HA 0.00 0.22 0.80 -0.75 4.76 5.03 1ppqA19 ASN 1009 HB2 0.02 0.00 0.07 -0.04 2.88 2.93 1ppqA19 ASN 1009 HB3 0.01 0.04 0.19 -0.04 2.79 2.98 1ppqA19 ASN 1009 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 1ppqA19 ASN 1009 HD22 0.01 0.01 0.02 -0.04 7.74 7.73 1ppqA19 THR 1010 H 0.06 0.00 -0.17 -0.55 8.28 7.62 1ppqA19 THR 1010 HA -0.03 0.22 0.68 -0.75 4.39 4.51 1ppqA19 THR 1010 HB 0.32 -0.06 -0.08 -0.04 4.32 4.46 1ppqA19 THR 1010 HG23 -0.21 0.05 -0.06 -0.04 1.22 0.96 1ppqA19 ALA 1011 H -0.17 0.25 0.09 -0.55 8.40 8.03 1ppqA19 ALA 1011 HA -0.14 -0.00 0.45 -0.75 4.34 3.90 1ppqA19 ALA 1011 HB3 -0.24 0.02 -0.03 -0.04 1.41 1.12 1ppqA19 HIS 1012 H -0.04 0.42 0.36 -0.55 8.41 8.60 1ppqA19 HIS 1012 HA -0.10 0.10 0.88 -0.75 4.63 4.76 1ppqA19 HIS 1012 HB2 -0.01 -0.01 0.12 -0.04 3.26 3.31 1ppqA19 HIS 1012 HB3 0.05 0.09 0.05 -0.04 3.20 3.35 1ppqA19 HIS 1012 HD2 -0.03 0.15 -0.23 -0.04 6.97 6.82 1ppqA19 HIS 1012 HE1 0.02 0.02 -0.04 -0.04 7.75 7.71 1ppqA19 TRP 1013 H 0.28 0.11 0.07 -0.55 7.97 7.88 1ppqA19 TRP 1013 HA 0.03 0.02 0.28 -0.75 4.62 4.20 1ppqA19 TRP 1013 HB2 0.08 0.16 -0.06 -0.04 3.23 3.36 1ppqA19 TRP 1013 HB3 0.06 -0.18 -0.09 -0.04 3.23 2.99 1ppqA19 TRP 1013 HD1 0.04 0.07 -0.02 -0.04 7.22 7.27 1ppqA19 TRP 1013 HE1 -0.07 -0.04 -0.10 -0.04 10.20 9.95 1ppqA19 TRP 1013 HE3 0.02 -0.13 -0.59 -0.04 7.59 6.84 1ppqA19 TRP 1013 HZ2 -0.09 0.07 -0.07 -0.04 7.44 7.30 1ppqA19 TRP 1013 HZ3 -0.01 0.12 -0.20 -0.04 7.13 7.00 1ppqA19 TRP 1013 HH2 -0.03 -0.05 -0.07 -0.04 7.19 7.00 1ppqA19 SER 1014 H 0.25 0.11 0.28 -0.55 8.46 8.56 1ppqA19 SER 1014 HA 0.08 0.13 0.49 -0.75 4.49 4.44 1ppqA19 SER 1014 HB2 0.06 -0.22 0.26 -0.04 3.95 4.02 1ppqA19 SER 1014 HB3 0.02 0.04 0.07 -0.04 3.93 4.02 1ppqA19 THR 1015 H 0.10 -0.17 0.10 -0.55 8.28 7.77 1ppqA19 THR 1015 HA -0.00 0.09 0.31 -0.75 4.39 4.03 1ppqA19 THR 1015 HB 0.01 -0.06 0.16 -0.04 4.32 4.39 1ppqA19 THR 1015 HG23 -0.28 -0.00 0.07 -0.04 1.22 0.97 1ppqA19 LYS 1016 H 0.01 0.08 0.12 -0.55 8.42 8.08 1ppqA19 LYS 1016 HA 0.04 0.27 0.86 -0.75 4.32 4.73 1ppqA19 LYS 1016 HB2 0.00 0.07 0.03 -0.04 1.87 1.93 1ppqA19 LYS 1016 HB3 0.01 0.01 -0.00 -0.04 1.79 1.77 1ppqA19 LYS 1016 HG2 -0.03 0.00 -0.21 -0.04 1.46 1.19 1ppqA19 LYS 1016 HG3 -0.01 0.03 -0.04 -0.04 1.46 1.40 1ppqA19 LYS 1016 HD2 0.01 -0.17 0.15 -0.04 1.69 1.63 1ppqA19 LYS 1016 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 1ppqA19 LYS 1016 HE2 0.01 0.05 -0.01 -0.04 2.99 2.99 1ppqA19 LYS 1016 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1ppqA19 PRO 1017 HA -0.20 -0.01 0.30 -0.51 4.44 4.02 1ppqA19 PRO 1017 HB2 -0.03 0.03 0.15 -0.04 2.28 2.38 1ppqA19 PRO 1017 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 1ppqA19 PRO 1017 HG2 0.03 0.04 0.08 -0.04 2.03 2.14 1ppqA19 PRO 1017 HG3 0.05 -0.00 0.03 -0.04 2.03 2.07 1ppqA19 PRO 1017 HD2 0.01 0.10 0.16 -0.04 3.68 3.91 1ppqA19 PRO 1017 HD3 0.05 0.20 0.19 -0.04 3.65 4.05 1ppqA19 PRO 1018 HA -0.14 0.29 0.34 -0.51 4.44 4.43 1ppqA19 PRO 1018 HB2 -0.20 0.01 -0.03 -0.04 2.28 2.02 1ppqA19 PRO 1018 HB3 -0.21 -0.18 0.01 -0.04 2.02 1.60 1ppqA19 PRO 1018 HG2 -0.85 0.08 -0.08 -0.04 2.03 1.14 1ppqA19 PRO 1018 HG3 -0.86 -0.19 0.07 -0.04 2.03 1.01 1ppqA19 PRO 1018 HD2 -1.15 0.07 0.12 -0.04 3.68 2.67 1ppqA19 PRO 1018 HD3 -0.62 0.26 0.19 -0.04 3.65 3.44 1ppqA19 ILE 1019 H -0.08 0.00 0.16 -0.55 8.25 7.78 1ppqA19 ILE 1019 HA -0.04 0.17 0.71 -0.75 4.18 4.26 1ppqA19 ILE 1019 HB -0.03 0.14 -0.17 -0.04 1.89 1.79 1ppqA19 ILE 1019 HG12 -0.01 0.04 -0.09 -0.04 1.49 1.39 1ppqA19 ILE 1019 HG13 -0.01 0.08 -0.25 -0.04 1.21 0.99 1ppqA19 ILE 1019 HG23 -0.03 0.01 -0.06 -0.04 0.93 0.81 1ppqA19 ILE 1019 HD13 0.00 -0.00 0.07 -0.04 0.88 0.91 1ppqA19 CYS 1020 H 0.01 0.16 0.05 -0.55 8.50 8.18 1ppqA19 CYS 1020 HA 0.05 0.15 0.50 -0.75 4.58 4.53 1ppqA19 CYS 1020 HB2 0.13 -0.01 0.14 -0.04 2.97 3.19 1ppqA19 CYS 1020 HB3 0.30 -0.00 -0.03 -0.04 2.97 3.20 1ppqA19 GLN 1021 H -0.01 0.52 0.07 -0.55 8.47 8.50 1ppqA19 GLN 1021 HA -0.05 0.05 0.33 -0.75 4.36 3.93 1ppqA19 GLN 1021 HB2 -0.03 0.05 0.10 -0.04 2.15 2.23 1ppqA19 GLN 1021 HB3 -0.04 -0.14 0.12 -0.04 2.02 1.91 1ppqA19 GLN 1021 HG2 -0.06 0.13 -0.26 -0.04 2.40 2.17 1ppqA19 GLN 1021 HG3 -0.04 -0.02 0.02 -0.04 2.39 2.31 1ppqA19 GLN 1021 HE21 -0.02 -0.03 -0.02 -0.04 6.97 6.86 1ppqA19 GLN 1021 HE22 -0.03 0.00 -0.02 -0.04 7.69 7.61 1ppqA19 ARG 1022 H -0.17 -0.13 -0.11 -0.55 8.46 7.49 1ppqA19 ARG 1022 HA -0.73 -0.07 0.27 -0.75 4.34 3.06 1ppqA19 ARG 1022 HB2 -0.93 -0.03 -0.17 -0.04 1.90 0.73 1ppqA19 ARG 1022 HB3 -0.27 0.27 0.10 -0.04 1.80 1.85 1ppqA19 ARG 1022 HG2 -0.21 0.04 -0.31 -0.04 1.67 1.16 1ppqA19 ARG 1022 HG3 -0.50 -0.03 -0.06 -0.04 1.67 1.04 1ppqA19 ARG 1022 HD2 -0.03 -0.03 -0.06 -0.04 3.22 3.05 1ppqA19 ARG 1022 HD3 -0.02 -0.03 -0.06 -0.04 3.22 3.07 1ppqA19 ILE 1023 H -0.14 0.11 0.04 -0.55 8.25 7.71 1ppqA19 ILE 1023 HA -0.06 0.22 0.68 -0.75 4.18 4.26 1ppqA19 ILE 1023 HB -0.02 0.05 -0.01 -0.04 1.89 1.86 1ppqA19 ILE 1023 HG12 -0.01 -0.00 0.09 -0.04 1.49 1.53 1ppqA19 ILE 1023 HG13 -0.03 0.06 0.17 -0.04 1.21 1.36 1ppqA19 ILE 1023 HG23 -0.03 -0.02 -0.00 -0.04 0.93 0.84 1ppqA19 ILE 1023 HD13 0.00 -0.03 0.03 -0.04 0.88 0.85 1ppqA19 PRO 1024 HA -0.02 0.13 0.23 -0.51 4.44 4.26 1ppqA19 PRO 1024 HB2 -0.01 0.01 0.07 -0.04 2.28 2.31 1ppqA19 PRO 1024 HB3 -0.02 0.05 0.06 -0.04 2.02 2.07 1ppqA19 PRO 1024 HG2 -0.02 0.01 0.06 -0.04 2.03 2.05 1ppqA19 PRO 1024 HG3 -0.02 0.04 0.07 -0.04 2.03 2.08 1ppqA19 PRO 1024 HD2 -0.03 0.06 0.18 -0.04 3.68 3.85 1ppqA19 PRO 1024 HD3 -0.04 0.20 0.17 -0.04 3.65 3.95