============================================================================= 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 -5.811 7.762 0.860 -99.200 -91.000 TYR 32 0.840 -2.170 -0.158 0.482 -99.200 -91.000 HIS 38 0.900 -17.481 -0.877 1.445 -99.200 -91.000 HIS 43 0.900 -1.302 -3.737 8.838 -99.200 -91.000 HIS 56 0.900 8.996 -6.441 -0.674 -99.200 -91.000 TRP 57 1.040 4.863 -0.176 -1.037 -99.200 -91.000 TRP6 57 1.020 5.297 1.688 0.343 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ppqA14 GLU 957 HA -0.00 -0.18 0.22 -0.75 4.29 3.57 1ppqA14 GLU 957 HB2 0.00 -0.04 0.07 -0.04 2.09 2.08 1ppqA14 GLU 957 HB3 -0.00 0.07 0.12 -0.04 1.99 2.14 1ppqA14 GLU 957 HG2 0.00 -0.06 0.01 -0.04 2.34 2.25 1ppqA14 GLU 957 HG3 0.00 -0.01 -0.00 -0.04 2.34 2.29 1ppqA14 ALA 958 H -0.00 -0.00 0.07 -0.55 8.40 7.92 1ppqA14 ALA 958 HA -0.00 -0.12 0.40 -0.75 4.34 3.86 1ppqA14 ALA 958 HB3 -0.00 0.04 0.05 -0.04 1.41 1.46 1ppqA14 GLU 959 H -0.01 -0.04 0.05 -0.55 8.60 8.06 1ppqA14 GLU 959 HA -0.01 -0.03 0.30 -0.75 4.29 3.80 1ppqA14 GLU 959 HB2 -0.01 0.28 -0.11 -0.04 2.09 2.21 1ppqA14 GLU 959 HB3 -0.01 -0.11 0.08 -0.04 1.99 1.91 1ppqA14 GLU 959 HG2 -0.01 -0.08 -0.23 -0.04 2.34 1.98 1ppqA14 GLU 959 HG3 -0.01 0.01 -0.08 -0.04 2.34 2.22 1ppqA14 ALA 960 H -0.01 0.06 0.05 -0.55 8.40 7.95 1ppqA14 ALA 960 HA -0.02 0.31 0.89 -0.75 4.34 4.77 1ppqA14 ALA 960 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.41 1ppqA14 LYS 961 H -0.03 0.55 0.06 -0.55 8.42 8.45 1ppqA14 LYS 961 HA -0.05 0.01 0.53 -0.75 4.32 4.06 1ppqA14 LYS 961 HB2 -0.03 0.04 -0.30 -0.04 1.87 1.54 1ppqA14 LYS 961 HB3 -0.02 0.11 -0.10 -0.04 1.79 1.73 1ppqA14 LYS 961 HG2 -0.04 -0.13 0.16 -0.04 1.46 1.41 1ppqA14 LYS 961 HG3 -0.04 -0.01 0.18 -0.04 1.46 1.54 1ppqA14 LYS 961 HD2 -0.02 0.04 0.01 -0.04 1.69 1.67 1ppqA14 LYS 961 HD3 -0.02 0.06 -0.01 -0.04 1.68 1.67 1ppqA14 LYS 961 HE2 -0.02 -0.10 0.09 -0.04 2.99 2.93 1ppqA14 LYS 961 HE3 -0.02 -0.00 0.10 -0.04 2.99 3.02 1ppqA14 SER 962 H -0.07 -0.12 0.11 -0.55 8.46 7.84 1ppqA14 SER 962 HA -0.06 -0.05 0.45 -0.75 4.49 4.08 1ppqA14 SER 962 HB2 -0.01 -0.15 -0.08 -0.04 3.95 3.66 1ppqA14 SER 962 HB3 -0.02 0.28 0.16 -0.04 3.93 4.31 1ppqA14 CYS 963 H -0.18 0.41 0.21 -0.55 8.50 8.39 1ppqA14 CYS 963 HA -0.22 0.08 0.36 -0.75 4.58 4.05 1ppqA14 CYS 963 HB2 -0.79 0.09 0.03 -0.04 2.97 2.25 1ppqA14 CYS 963 HB3 -0.91 -0.08 -0.04 -0.04 2.97 1.90 1ppqA14 LYS 964 H -0.08 0.07 0.11 -0.55 8.42 7.97 1ppqA14 LYS 964 HA 0.09 0.18 0.58 -0.75 4.32 4.41 1ppqA14 LYS 964 HB2 0.12 -0.04 0.05 -0.04 1.87 1.96 1ppqA14 LYS 964 HB3 0.11 -0.08 0.17 -0.04 1.79 1.95 1ppqA14 LYS 964 HG2 0.03 0.06 0.04 -0.04 1.46 1.56 1ppqA14 LYS 964 HG3 0.01 0.03 0.09 -0.04 1.46 1.55 1ppqA14 LYS 964 HD2 0.02 0.01 0.03 -0.04 1.69 1.71 1ppqA14 LYS 964 HD3 0.05 -0.03 0.03 -0.04 1.68 1.69 1ppqA14 LYS 964 HE2 0.04 -0.02 0.02 -0.04 2.99 2.98 1ppqA14 LYS 964 HE3 0.07 0.01 0.04 -0.04 2.99 3.06 1ppqA14 THR 965 H 0.16 0.17 0.10 -0.55 8.28 8.16 1ppqA14 THR 965 HA 0.32 0.18 0.85 -0.75 4.39 5.00 1ppqA14 THR 965 HB 0.07 0.05 -0.03 -0.04 4.32 4.37 1ppqA14 THR 965 HG23 0.13 -0.00 -0.22 -0.04 1.22 1.08 1ppqA14 PRO 966 HA 0.12 0.07 0.38 -0.51 4.44 4.51 1ppqA14 PRO 966 HB2 0.09 0.16 -0.07 -0.04 2.28 2.42 1ppqA14 PRO 966 HB3 0.11 -0.01 0.02 -0.04 2.02 2.11 1ppqA14 PRO 966 HG2 0.06 0.02 -0.06 -0.04 2.03 2.00 1ppqA14 PRO 966 HG3 -0.06 -0.01 -0.05 -0.04 2.03 1.87 1ppqA14 PRO 966 HD2 -0.05 0.06 0.12 -0.04 3.68 3.78 1ppqA14 PRO 966 HD3 0.00 0.13 0.04 -0.04 3.65 3.78 1ppqA14 PRO 967 HA 0.03 0.02 0.42 -0.51 4.44 4.40 1ppqA14 PRO 967 HB2 0.01 0.09 -0.10 -0.04 2.28 2.24 1ppqA14 PRO 967 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 1ppqA14 PRO 967 HG2 0.01 0.04 0.04 -0.04 2.03 2.08 1ppqA14 PRO 967 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 1ppqA14 PRO 967 HD2 0.05 0.06 0.19 -0.04 3.68 3.94 1ppqA14 PRO 967 HD3 0.06 0.14 0.18 -0.04 3.65 3.98 1ppqA14 ASP 968 H 0.01 0.06 0.14 -0.55 8.40 8.06 1ppqA14 ASP 968 HA 0.01 0.02 0.36 -0.75 4.63 4.26 1ppqA14 ASP 968 HB2 -0.01 0.19 0.11 -0.04 2.71 2.95 1ppqA14 ASP 968 HB3 -0.01 -0.04 0.17 -0.04 2.70 2.78 1ppqA14 PRO 969 HA -0.01 0.10 0.33 -0.51 4.44 4.34 1ppqA14 PRO 969 HB2 0.01 -0.04 -0.30 -0.04 2.28 1.91 1ppqA14 PRO 969 HB3 -0.02 0.10 -0.15 -0.04 2.02 1.91 1ppqA14 PRO 969 HG2 0.09 -0.09 -0.18 -0.04 2.03 1.80 1ppqA14 PRO 969 HG3 -0.00 0.14 -0.04 -0.04 2.03 2.09 1ppqA14 PRO 969 HD2 0.02 -0.02 -0.12 -0.04 3.68 3.52 1ppqA14 PRO 969 HD3 0.06 0.26 0.13 -0.04 3.65 4.05 1ppqA14 VAL 970 H -0.01 0.12 0.14 -0.55 8.24 7.94 1ppqA14 VAL 970 HA -0.00 0.06 0.47 -0.75 4.13 3.90 1ppqA14 VAL 970 HB -0.01 0.05 0.15 -0.04 2.12 2.27 1ppqA14 VAL 970 HG13 -0.01 0.01 0.11 -0.04 0.97 1.04 1ppqA14 VAL 970 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.86 1ppqA14 ASN 971 H 0.00 0.16 0.21 -0.55 8.53 8.35 1ppqA14 ASN 971 HA 0.02 0.03 0.35 -0.75 4.76 4.40 1ppqA14 ASN 971 HB2 0.03 0.14 -0.06 -0.04 2.88 2.96 1ppqA14 ASN 971 HB3 0.05 -0.08 0.23 -0.04 2.79 2.94 1ppqA14 ASN 971 HD21 -0.01 0.01 -0.09 -0.04 7.03 6.90 1ppqA14 ASN 971 HD22 -0.01 0.02 -0.04 -0.04 7.74 7.67 1ppqA14 GLY 972 H 0.01 0.43 -0.33 -0.55 8.43 7.99 1ppqA14 GLY 972 HA2 0.01 0.09 0.75 -0.51 4.01 4.35 1ppqA14 GLY 972 HA3 0.02 -0.01 0.04 -0.51 4.01 3.55 1ppqA14 MET 973 H -0.05 0.59 0.20 -0.55 8.47 8.66 1ppqA14 MET 973 HA -0.08 0.09 0.80 -0.75 4.52 4.57 1ppqA14 MET 973 HB2 -0.15 0.05 -0.01 -0.04 2.15 1.99 1ppqA14 MET 973 HB3 -0.07 0.02 -0.14 -0.04 2.03 1.80 1ppqA14 MET 973 HG2 -0.07 -0.01 -0.06 -0.04 2.63 2.45 1ppqA14 MET 973 HG3 -0.31 0.01 -0.02 -0.04 2.56 2.20 1ppqA14 MET 973 HE3 -0.08 0.00 -0.08 -0.04 2.10 1.91 1ppqA14 VAL 974 H -0.12 0.14 0.12 -0.55 8.24 7.83 1ppqA14 VAL 974 HA -0.28 0.12 0.70 -0.75 4.13 3.91 1ppqA14 VAL 974 HB -0.04 0.04 -0.01 -0.04 2.12 2.06 1ppqA14 VAL 974 HG13 -0.10 0.00 -0.04 -0.04 0.97 0.80 1ppqA14 VAL 974 HG23 -0.60 -0.01 -0.23 -0.04 0.95 0.08 1ppqA14 HIS 975 H -0.26 0.50 0.23 -0.55 8.41 8.33 1ppqA14 HIS 975 HA -0.09 0.19 0.79 -0.75 4.63 4.76 1ppqA14 HIS 975 HB2 -0.15 -0.07 0.28 -0.04 3.26 3.29 1ppqA14 HIS 975 HB3 -0.09 0.02 0.05 -0.04 3.20 3.14 1ppqA14 HIS 975 HD2 -0.05 -0.00 -0.06 -0.04 6.97 6.81 1ppqA14 HIS 975 HE1 -0.04 -0.01 -0.06 -0.04 7.75 7.59 1ppqA14 VAL 976 H -0.07 0.30 -0.05 -0.55 8.24 7.87 1ppqA14 VAL 976 HA -0.09 -0.06 0.44 -0.75 4.13 3.67 1ppqA14 VAL 976 HB -0.04 0.03 -0.02 -0.04 2.12 2.05 1ppqA14 VAL 976 HG13 -0.01 0.04 0.01 -0.04 0.97 0.97 1ppqA14 VAL 976 HG23 0.04 -0.01 -0.32 -0.04 0.95 0.62 1ppqA14 ILE 977 H -0.01 0.04 0.13 -0.55 8.25 7.86 1ppqA14 ILE 977 HA -0.00 0.15 0.32 -0.75 4.18 3.89 1ppqA14 ILE 977 HB 0.05 -0.38 0.24 -0.04 1.89 1.76 1ppqA14 ILE 977 HG12 -0.01 -0.06 0.06 -0.04 1.49 1.44 1ppqA14 ILE 977 HG13 0.03 -0.06 0.04 -0.04 1.21 1.18 1ppqA14 ILE 977 HG23 0.01 0.02 -0.02 -0.04 0.93 0.90 1ppqA14 ILE 977 HD13 -0.03 0.08 0.13 -0.04 0.88 1.02 1ppqA14 THR 978 H 0.04 -0.22 0.07 -0.55 8.28 7.63 1ppqA14 THR 978 HA 0.02 0.29 0.69 -0.75 4.39 4.63 1ppqA14 THR 978 HB 0.02 0.06 -0.01 -0.04 4.32 4.34 1ppqA14 THR 978 HG23 0.01 0.02 -0.18 -0.04 1.22 1.02 1ppqA14 ASP 979 H 0.04 -0.12 0.21 -0.55 8.40 7.99 1ppqA14 ASP 979 HA 0.04 0.34 0.81 -0.75 4.63 5.06 1ppqA14 ASP 979 HB2 0.02 0.06 -0.12 -0.04 2.71 2.64 1ppqA14 ASP 979 HB3 0.02 -0.09 0.01 -0.04 2.70 2.60 1ppqA14 ILE 980 H 0.08 -0.27 0.16 -0.55 8.25 7.66 1ppqA14 ILE 980 HA 0.18 -0.05 0.34 -0.75 4.18 3.91 1ppqA14 ILE 980 HB 0.60 0.03 0.11 -0.04 1.89 2.59 1ppqA14 ILE 980 HG12 0.14 -0.12 -0.77 -0.04 1.49 0.70 1ppqA14 ILE 980 HG13 0.12 0.12 -0.06 -0.04 1.21 1.35 1ppqA14 ILE 980 HG23 0.20 -0.02 -0.07 -0.04 0.93 1.00 1ppqA14 ILE 980 HD13 0.35 0.03 -0.19 -0.04 0.88 1.02 1ppqA14 GLN 981 H 0.04 -0.08 -0.26 -0.55 8.47 7.62 1ppqA14 GLN 981 HA -0.04 0.08 0.61 -0.75 4.36 4.26 1ppqA14 GLN 981 HB2 -0.00 0.06 0.03 -0.04 2.15 2.19 1ppqA14 GLN 981 HB3 -0.02 -0.08 0.22 -0.04 2.02 2.09 1ppqA14 GLN 981 HG2 -0.00 0.12 -0.00 -0.04 2.40 2.48 1ppqA14 GLN 981 HG3 0.01 -0.16 -0.13 -0.04 2.39 2.07 1ppqA14 GLN 981 HE21 0.01 -0.06 -0.03 -0.04 6.97 6.85 1ppqA14 GLN 981 HE22 0.01 0.03 -0.01 -0.04 7.69 7.67 1ppqA14 VAL 982 H -0.05 0.10 0.19 -0.55 8.24 7.93 1ppqA14 VAL 982 HA -0.12 0.07 0.54 -0.75 4.13 3.87 1ppqA14 VAL 982 HB -0.04 0.01 0.16 -0.04 2.12 2.21 1ppqA14 VAL 982 HG13 -0.06 0.04 -0.02 -0.04 0.97 0.89 1ppqA14 VAL 982 HG23 -0.08 -0.01 0.09 -0.04 0.95 0.91 1ppqA14 GLY 983 H -0.06 0.29 0.33 -0.55 8.43 8.44 1ppqA14 GLY 983 HA2 0.00 0.04 0.40 -0.51 4.01 3.95 1ppqA14 GLY 983 HA3 -0.00 0.14 0.70 -0.51 4.01 4.34 1ppqA14 SER 984 H 0.02 0.29 -0.44 -0.55 8.46 7.78 1ppqA14 SER 984 HA 0.07 0.08 0.41 -0.75 4.49 4.30 1ppqA14 SER 984 HB2 0.17 0.17 -0.05 -0.04 3.95 4.20 1ppqA14 SER 984 HB3 0.16 -0.10 0.07 -0.04 3.93 4.01 1ppqA14 ARG 985 H 0.09 0.13 0.18 -0.55 8.46 8.30 1ppqA14 ARG 985 HA 0.17 0.26 1.00 -0.75 4.34 5.01 1ppqA14 ARG 985 HB2 0.06 0.06 -0.03 -0.04 1.90 1.96 1ppqA14 ARG 985 HB3 0.03 -0.07 0.19 -0.04 1.80 1.90 1ppqA14 ARG 985 HG2 -0.03 0.03 -0.14 -0.04 1.67 1.48 1ppqA14 ARG 985 HG3 0.01 0.25 0.20 -0.04 1.67 2.09 1ppqA14 ARG 985 HD2 -0.00 -0.05 0.01 -0.04 3.22 3.15 1ppqA14 ARG 985 HD3 -0.02 -0.02 -0.00 -0.04 3.22 3.13 1ppqA14 ILE 986 H -0.19 0.13 0.12 -0.55 8.25 7.76 1ppqA14 ILE 986 HA -0.15 0.24 0.95 -0.75 4.18 4.47 1ppqA14 ILE 986 HB -0.42 0.09 0.03 -0.04 1.89 1.55 1ppqA14 ILE 986 HG12 -1.16 -0.06 -0.04 -0.04 1.49 0.20 1ppqA14 ILE 986 HG13 -0.86 -0.00 -0.31 -0.04 1.21 -0.00 1ppqA14 ILE 986 HG23 -0.17 -0.03 -0.00 -0.04 0.93 0.69 1ppqA14 ILE 986 HD13 -1.10 0.01 -0.15 -0.04 0.88 -0.39 1ppqA14 THR 987 H -0.25 0.30 0.21 -0.55 8.28 7.99 1ppqA14 THR 987 HA -0.18 0.18 0.84 -0.75 4.39 4.48 1ppqA14 THR 987 HB -0.03 0.11 0.04 -0.04 4.32 4.40 1ppqA14 THR 987 HG23 -0.08 0.01 -0.15 -0.04 1.22 0.96 1ppqA14 TYR 988 H 0.06 0.18 0.03 -0.55 8.29 8.01 1ppqA14 TYR 988 HA -0.06 0.14 0.86 -0.75 4.56 4.75 1ppqA14 TYR 988 HB2 -0.04 -0.03 -0.00 -0.04 3.06 2.94 1ppqA14 TYR 988 HB3 -0.05 0.03 -0.09 -0.04 2.98 2.82 1ppqA14 TYR 988 HD2 -0.12 0.00 -0.10 -0.04 7.15 6.90 1ppqA14 TYR 988 HE2 -0.21 0.02 -0.19 -0.04 6.85 6.43 1ppqA14 SER 989 H 0.07 0.27 0.06 -0.55 8.46 8.31 1ppqA14 SER 989 HA 0.08 0.04 0.68 -0.75 4.49 4.53 1ppqA14 SER 989 HB2 0.21 0.04 0.01 -0.04 3.95 4.17 1ppqA14 SER 989 HB3 0.10 0.12 0.03 -0.04 3.93 4.13 1ppqA14 CYS 990 H 0.06 0.10 0.07 -0.55 8.50 8.17 1ppqA14 CYS 990 HA 0.05 0.14 0.75 -0.75 4.58 4.77 1ppqA14 CYS 990 HB2 0.09 -0.06 -0.06 -0.04 2.97 2.90 1ppqA14 CYS 990 HB3 0.14 0.06 -0.02 -0.04 2.97 3.10 1ppqA14 THR 991 H 0.09 0.44 0.28 -0.55 8.28 8.54 1ppqA14 THR 991 HA 0.01 0.04 0.36 -0.75 4.39 4.05 1ppqA14 THR 991 HB 0.03 -0.03 0.09 -0.04 4.32 4.36 1ppqA14 THR 991 HG23 0.03 0.07 0.01 -0.04 1.22 1.29 1ppqA14 THR 992 H -0.02 0.03 0.06 -0.55 8.28 7.80 1ppqA14 THR 992 HA -0.15 0.14 0.55 -0.75 4.39 4.17 1ppqA14 THR 992 HB -0.60 -0.00 -0.07 -0.04 4.32 3.60 1ppqA14 THR 992 HG23 -0.12 0.00 0.08 -0.04 1.22 1.14 1ppqA14 GLY 993 H -0.22 0.10 0.11 -0.55 8.43 7.87 1ppqA14 GLY 993 HA2 -0.13 0.08 0.41 -0.51 4.01 3.86 1ppqA14 GLY 993 HA3 -0.12 0.01 0.38 -0.51 4.01 3.78 1ppqA14 HIS 994 H -0.06 0.29 0.33 -0.55 8.41 8.42 1ppqA14 HIS 994 HA 0.01 0.11 0.90 -0.75 4.63 4.89 1ppqA14 HIS 994 HB2 0.01 0.08 -0.00 -0.04 3.26 3.31 1ppqA14 HIS 994 HB3 0.01 -0.40 0.14 -0.04 3.20 2.90 1ppqA14 HIS 994 HD2 0.01 -0.01 -0.07 -0.04 6.97 6.85 1ppqA14 HIS 994 HE1 0.00 0.08 -0.13 -0.04 7.75 7.66 1ppqA14 ARG 995 H 0.10 0.02 0.16 -0.55 8.46 8.20 1ppqA14 ARG 995 HA 0.05 0.17 0.69 -0.75 4.34 4.50 1ppqA14 ARG 995 HB2 0.03 -0.04 0.05 -0.04 1.90 1.90 1ppqA14 ARG 995 HB3 0.03 0.10 -0.01 -0.04 1.80 1.88 1ppqA14 ARG 995 HG2 0.04 0.06 -0.06 -0.04 1.67 1.66 1ppqA14 ARG 995 HG3 0.05 -0.07 -0.04 -0.04 1.67 1.57 1ppqA14 ARG 995 HD2 0.02 0.01 -0.05 -0.04 3.22 3.16 1ppqA14 ARG 995 HD3 0.02 0.03 -0.03 -0.04 3.22 3.20 1ppqA14 LEU 996 H 0.04 0.16 0.16 -0.55 8.37 8.19 1ppqA14 LEU 996 HA 0.02 0.34 0.78 -0.75 4.35 4.74 1ppqA14 LEU 996 HB2 0.05 0.04 -0.02 -0.04 1.64 1.67 1ppqA14 LEU 996 HB3 0.05 -0.07 -0.03 -0.04 1.64 1.54 1ppqA14 LEU 996 HG -0.03 -0.02 -0.38 -0.04 1.64 1.16 1ppqA14 LEU 996 HD13 -0.02 0.11 -0.16 -0.04 0.93 0.82 1ppqA14 LEU 996 HD23 0.00 -0.03 -0.41 -0.04 0.89 0.41 1ppqA14 ILE 997 H -0.01 0.44 0.15 -0.55 8.25 8.28 1ppqA14 ILE 997 HA -0.00 0.11 0.63 -0.75 4.18 4.17 1ppqA14 ILE 997 HB -0.02 -0.06 0.21 -0.04 1.89 1.98 1ppqA14 ILE 997 HG12 -0.01 0.03 -0.07 -0.04 1.49 1.40 1ppqA14 ILE 997 HG13 -0.01 0.01 -0.13 -0.04 1.21 1.04 1ppqA14 ILE 997 HG23 -0.01 0.01 -0.06 -0.04 0.93 0.83 1ppqA14 ILE 997 HD13 -0.01 -0.03 -0.29 -0.04 0.88 0.51 1ppqA14 GLY 998 H 0.01 0.37 0.03 -0.55 8.43 8.29 1ppqA14 GLY 998 HA2 0.01 0.02 0.32 -0.51 4.01 3.84 1ppqA14 GLY 998 HA3 -0.01 0.14 0.60 -0.51 4.01 4.23 1ppqA14 HIS 999 H 0.04 0.27 0.01 -0.55 8.41 8.18 1ppqA14 HIS 999 HA 0.01 0.09 0.65 -0.75 4.63 4.62 1ppqA14 HIS 999 HB2 0.02 0.07 -0.16 -0.04 3.26 3.15 1ppqA14 HIS 999 HB3 0.03 0.08 0.13 -0.04 3.20 3.40 1ppqA14 HIS 999 HD2 0.03 -0.18 0.10 -0.04 6.97 6.87 1ppqA14 HIS 999 HE1 0.04 -0.02 -0.05 -0.04 7.75 7.67 1ppqA14 SER 1000 H 0.26 0.19 0.09 -0.55 8.46 8.46 1ppqA14 SER 1000 HA 0.13 0.08 0.52 -0.75 4.49 4.46 1ppqA14 SER 1000 HB2 0.06 0.12 0.30 -0.04 3.95 4.39 1ppqA14 SER 1000 HB3 0.09 -0.04 0.15 -0.04 3.93 4.09 1ppqA14 SER 1001 H -0.16 0.49 -0.76 -0.55 8.46 7.49 1ppqA14 SER 1001 HA -0.11 0.22 0.52 -0.75 4.49 4.37 1ppqA14 SER 1001 HB2 -0.15 0.03 0.08 -0.04 3.95 3.88 1ppqA14 SER 1001 HB3 -0.15 0.20 0.04 -0.04 3.93 3.98 1ppqA14 ALA 1002 H -0.07 0.39 0.25 -0.55 8.40 8.42 1ppqA14 ALA 1002 HA 0.10 0.19 0.66 -0.75 4.34 4.53 1ppqA14 ALA 1002 HB3 0.17 -0.04 -0.08 -0.04 1.41 1.42 1ppqA14 GLU 1003 H 0.28 0.04 0.21 -0.55 8.60 8.58 1ppqA14 GLU 1003 HA 0.27 0.42 0.90 -0.75 4.29 5.13 1ppqA14 GLU 1003 HB2 0.10 0.06 -0.17 -0.04 2.09 2.03 1ppqA14 GLU 1003 HB3 0.08 -0.04 0.02 -0.04 1.99 2.01 1ppqA14 GLU 1003 HG2 0.03 0.01 -0.28 -0.04 2.34 2.06 1ppqA14 GLU 1003 HG3 0.07 0.14 -0.02 -0.04 2.34 2.48 1ppqA14 CYS 1004 H 0.07 0.41 0.14 -0.55 8.50 8.57 1ppqA14 CYS 1004 HA -0.50 0.18 0.45 -0.75 4.58 3.96 1ppqA14 CYS 1004 HB2 -0.16 -0.17 0.37 -0.04 2.97 2.97 1ppqA14 CYS 1004 HB3 -0.27 -0.07 0.06 -0.04 2.97 2.65 1ppqA14 ILE 1005 H -0.28 0.58 0.44 -0.55 8.25 8.43 1ppqA14 ILE 1005 HA -0.12 0.10 0.98 -0.75 4.18 4.40 1ppqA14 ILE 1005 HB -0.10 0.04 -0.04 -0.04 1.89 1.75 1ppqA14 ILE 1005 HG12 -0.16 0.13 0.13 -0.04 1.49 1.54 1ppqA14 ILE 1005 HG13 -0.40 -0.05 0.04 -0.04 1.21 0.76 1ppqA14 ILE 1005 HG23 -0.04 0.00 -0.18 -0.04 0.93 0.68 1ppqA14 ILE 1005 HD13 -0.05 -0.01 -0.05 -0.04 0.88 0.73 1ppqA14 LEU 1006 H -0.10 0.15 0.14 -0.55 8.37 8.02 1ppqA14 LEU 1006 HA -0.10 0.12 0.80 -0.75 4.35 4.42 1ppqA14 LEU 1006 HB2 -0.05 0.00 0.14 -0.04 1.64 1.69 1ppqA14 LEU 1006 HB3 -0.04 0.05 -0.04 -0.04 1.64 1.57 1ppqA14 LEU 1006 HG -0.09 -0.04 -0.16 -0.04 1.64 1.30 1ppqA14 LEU 1006 HD13 -0.08 -0.04 0.00 -0.04 0.93 0.77 1ppqA14 LEU 1006 HD23 -0.05 0.03 -0.09 -0.04 0.89 0.75 1ppqA14 SER 1007 H 0.03 0.49 0.27 -0.55 8.46 8.69 1ppqA14 SER 1007 HA 0.02 0.20 0.76 -0.75 4.49 4.72 1ppqA14 SER 1007 HB2 0.09 -0.01 0.17 -0.04 3.95 4.17 1ppqA14 SER 1007 HB3 0.23 0.04 0.01 -0.04 3.93 4.18 1ppqA14 GLY 1008 H -0.00 0.15 -0.39 -0.55 8.43 7.64 1ppqA14 GLY 1008 HA2 -0.00 0.07 0.27 -0.51 4.01 3.84 1ppqA14 GLY 1008 HA3 0.01 0.14 0.86 -0.51 4.01 4.50 1ppqA14 ASN 1009 H 0.00 0.18 0.06 -0.55 8.53 8.24 1ppqA14 ASN 1009 HA -0.01 0.21 0.74 -0.75 4.76 4.95 1ppqA14 ASN 1009 HB2 -0.00 -0.01 0.05 -0.04 2.88 2.88 1ppqA14 ASN 1009 HB3 -0.00 0.00 0.03 -0.04 2.79 2.78 1ppqA14 ASN 1009 HD21 -0.00 -0.02 -0.01 -0.04 7.03 6.96 1ppqA14 ASN 1009 HD22 -0.00 0.01 0.01 -0.04 7.74 7.72 1ppqA14 THR 1010 H 0.01 -0.01 -0.18 -0.55 8.28 7.55 1ppqA14 THR 1010 HA -0.01 0.29 0.84 -0.75 4.39 4.76 1ppqA14 THR 1010 HB 0.00 0.06 -0.12 -0.04 4.32 4.21 1ppqA14 THR 1010 HG23 0.04 -0.03 -0.13 -0.04 1.22 1.06 1ppqA14 ALA 1011 H -0.02 0.29 0.08 -0.55 8.40 8.20 1ppqA14 ALA 1011 HA -0.08 0.12 0.92 -0.75 4.34 4.54 1ppqA14 ALA 1011 HB3 -0.14 0.03 -0.21 -0.04 1.41 1.04 1ppqA14 HIS 1012 H -0.34 0.47 0.18 -0.55 8.41 8.18 1ppqA14 HIS 1012 HA -0.32 0.11 0.70 -0.75 4.63 4.36 1ppqA14 HIS 1012 HB2 0.02 -0.06 0.16 -0.04 3.26 3.34 1ppqA14 HIS 1012 HB3 -0.05 0.03 -0.17 -0.04 3.20 2.97 1ppqA14 HIS 1012 HD2 -0.04 -0.11 -0.18 -0.04 6.97 6.59 1ppqA14 HIS 1012 HE1 0.03 -0.02 -0.07 -0.04 7.75 7.64 1ppqA14 TRP 1013 H 0.25 0.15 0.14 -0.55 7.97 7.97 1ppqA14 TRP 1013 HA -0.01 0.18 0.67 -0.75 4.62 4.71 1ppqA14 TRP 1013 HB2 0.12 0.10 0.07 -0.04 3.23 3.48 1ppqA14 TRP 1013 HB3 0.10 -0.07 0.04 -0.04 3.23 3.25 1ppqA14 TRP 1013 HD1 0.10 0.01 -0.08 -0.04 7.22 7.20 1ppqA14 TRP 1013 HE1 0.05 0.38 -0.19 -0.04 10.20 10.40 1ppqA14 TRP 1013 HE3 0.02 -0.11 -0.34 -0.04 7.59 7.12 1ppqA14 TRP 1013 HZ2 0.00 0.16 -0.07 -0.04 7.44 7.49 1ppqA14 TRP 1013 HZ3 -0.01 0.15 -0.26 -0.04 7.13 6.96 1ppqA14 TRP 1013 HH2 -0.02 -0.12 -0.11 -0.04 7.19 6.91 1ppqA14 SER 1014 H 0.30 0.03 0.22 -0.55 8.46 8.46 1ppqA14 SER 1014 HA 0.14 0.19 0.64 -0.75 4.49 4.71 1ppqA14 SER 1014 HB2 0.05 0.08 0.15 -0.04 3.95 4.19 1ppqA14 SER 1014 HB3 0.13 -0.10 0.23 -0.04 3.93 4.15 1ppqA14 THR 1015 H 0.25 0.17 -0.66 -0.55 8.28 7.50 1ppqA14 THR 1015 HA 0.11 0.14 0.89 -0.75 4.39 4.78 1ppqA14 THR 1015 HB 0.10 0.11 -0.07 -0.04 4.32 4.42 1ppqA14 THR 1015 HG23 0.11 -0.05 -0.13 -0.04 1.22 1.11 1ppqA14 LYS 1016 H 0.03 0.07 0.10 -0.55 8.42 8.07 1ppqA14 LYS 1016 HA 0.03 0.12 0.55 -0.75 4.32 4.26 1ppqA14 LYS 1016 HB2 -0.00 0.08 0.07 -0.04 1.87 1.97 1ppqA14 LYS 1016 HB3 0.02 -0.03 0.07 -0.04 1.79 1.80 1ppqA14 LYS 1016 HG2 -0.01 -0.13 0.05 -0.04 1.46 1.33 1ppqA14 LYS 1016 HG3 -0.02 0.14 -0.10 -0.04 1.46 1.45 1ppqA14 LYS 1016 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 1ppqA14 LYS 1016 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 1ppqA14 LYS 1016 HE2 0.03 0.02 0.00 -0.04 2.99 3.01 1ppqA14 LYS 1016 HE3 0.04 -0.01 0.02 -0.04 2.99 3.01 1ppqA14 PRO 1017 HA -0.08 0.07 0.36 -0.51 4.44 4.28 1ppqA14 PRO 1017 HB2 -0.03 0.03 0.06 -0.04 2.28 2.29 1ppqA14 PRO 1017 HB3 -0.02 0.02 0.11 -0.04 2.02 2.09 1ppqA14 PRO 1017 HG2 -0.02 0.01 0.10 -0.04 2.03 2.08 1ppqA14 PRO 1017 HG3 -0.01 0.02 0.09 -0.04 2.03 2.10 1ppqA14 PRO 1017 HD2 -0.00 0.03 0.22 -0.04 3.68 3.89 1ppqA14 PRO 1017 HD3 0.01 0.13 0.18 -0.04 3.65 3.93 1ppqA14 PRO 1018 HA -0.13 0.14 0.34 -0.51 4.44 4.27 1ppqA14 PRO 1018 HB2 -0.21 -0.04 -0.14 -0.04 2.28 1.85 1ppqA14 PRO 1018 HB3 -0.44 0.01 0.01 -0.04 2.02 1.55 1ppqA14 PRO 1018 HG2 -0.24 0.02 0.02 -0.04 2.03 1.78 1ppqA14 PRO 1018 HG3 -1.21 -0.01 -0.02 -0.04 2.03 0.75 1ppqA14 PRO 1018 HD2 -0.18 0.06 0.16 -0.04 3.68 3.68 1ppqA14 PRO 1018 HD3 -0.39 0.25 0.13 -0.04 3.65 3.59 1ppqA14 ILE 1019 H -0.06 0.11 0.22 -0.55 8.25 7.97 1ppqA14 ILE 1019 HA -0.03 0.15 0.84 -0.75 4.18 4.38 1ppqA14 ILE 1019 HB -0.02 -0.05 -0.02 -0.04 1.89 1.75 1ppqA14 ILE 1019 HG12 -0.03 0.07 -0.23 -0.04 1.49 1.26 1ppqA14 ILE 1019 HG13 -0.04 0.12 -0.22 -0.04 1.21 1.03 1ppqA14 ILE 1019 HG23 -0.02 0.01 0.07 -0.04 0.93 0.95 1ppqA14 ILE 1019 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.78 1ppqA14 CYS 1020 H -0.02 0.18 0.12 -0.55 8.50 8.24 1ppqA14 CYS 1020 HA 0.02 0.16 0.87 -0.75 4.58 4.87 1ppqA14 CYS 1020 HB2 0.03 0.11 -0.07 -0.04 2.97 2.99 1ppqA14 CYS 1020 HB3 -0.02 0.02 0.07 -0.04 2.97 3.00 1ppqA14 GLN 1021 H 0.01 0.46 0.22 -0.55 8.47 8.61 1ppqA14 GLN 1021 HA -0.04 0.12 0.45 -0.75 4.36 4.13 1ppqA14 GLN 1021 HB2 0.00 0.14 0.04 -0.04 2.15 2.29 1ppqA14 GLN 1021 HB3 0.00 -0.23 0.07 -0.04 2.02 1.82 1ppqA14 GLN 1021 HG2 -0.02 0.01 -0.02 -0.04 2.40 2.33 1ppqA14 GLN 1021 HG3 -0.00 -0.04 -0.08 -0.04 2.39 2.23 1ppqA14 GLN 1021 HE21 0.00 -0.09 -0.16 -0.04 6.97 6.68 1ppqA14 GLN 1021 HE22 -0.01 0.06 -0.16 -0.04 7.69 7.54 1ppqA14 ARG 1022 H -0.10 -0.11 0.04 -0.55 8.46 7.74 1ppqA14 ARG 1022 HA -1.01 -0.05 0.33 -0.75 4.34 2.86 1ppqA14 ARG 1022 HB2 -0.54 -0.04 -0.22 -0.04 1.90 1.06 1ppqA14 ARG 1022 HB3 -0.23 0.31 0.11 -0.04 1.80 1.95 1ppqA14 ARG 1022 HG2 -0.17 0.01 -0.32 -0.04 1.67 1.14 1ppqA14 ARG 1022 HG3 -0.53 -0.04 -0.12 -0.04 1.67 0.93 1ppqA14 ARG 1022 HD2 -0.08 -0.03 -0.09 -0.04 3.22 2.99 1ppqA14 ARG 1022 HD3 -0.17 -0.03 -0.08 -0.04 3.22 2.91 1ppqA14 ILE 1023 H 0.17 0.17 0.09 -0.55 8.25 8.13 1ppqA14 ILE 1023 HA 0.00 0.28 0.85 -0.75 4.18 4.56 1ppqA14 ILE 1023 HB 0.04 0.03 0.01 -0.04 1.89 1.93 1ppqA14 ILE 1023 HG12 0.18 -0.15 0.19 -0.04 1.49 1.67 1ppqA14 ILE 1023 HG13 0.14 0.03 0.24 -0.04 1.21 1.57 1ppqA14 ILE 1023 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.82 1ppqA14 ILE 1023 HD13 0.05 0.01 0.00 -0.04 0.88 0.91 1ppqA14 PRO 1024 HA 0.03 0.09 0.21 -0.51 4.44 4.25 1ppqA14 PRO 1024 HB2 0.00 0.02 0.06 -0.04 2.28 2.32 1ppqA14 PRO 1024 HB3 -0.00 0.03 0.03 -0.04 2.02 2.04 1ppqA14 PRO 1024 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 1ppqA14 PRO 1024 HG3 -0.01 0.06 0.06 -0.04 2.03 2.09 1ppqA14 PRO 1024 HD2 -0.00 0.07 0.22 -0.04 3.68 3.93 1ppqA14 PRO 1024 HD3 -0.02 0.30 0.07 -0.04 3.65 3.96