============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 19 0.900 14.353 -5.369 6.773 -99.200 -91.000 TYR 32 0.840 16.777 -0.505 0.664 -99.200 -91.000 HIS 38 0.900 1.671 2.562 4.405 -99.200 -91.000 HIS 43 0.900 13.067 -1.885 -8.919 -99.200 -91.000 HIS 56 0.900 27.684 7.202 -4.400 -99.200 -91.000 TRP 57 1.040 23.032 2.019 -0.701 -99.200 -91.000 TRP6 57 1.020 23.342 -0.218 -0.019 -99.200 -91.000 PHE 80 1.000 -21.097 6.955 -1.294 -99.200 -91.000 PHE 88 1.000 -12.887 6.993 -0.777 -99.200 -91.000 HIS 89 0.900 -5.018 10.215 1.378 -99.200 -91.000 TYR 90 0.840 -4.337 0.429 3.473 -99.200 -91.000 TYR 96 0.840 -21.933 -0.995 0.311 -99.200 -91.000 PHE 108 1.000 -33.900 0.898 -5.151 -99.200 -91.000 TYR 117 0.840 -11.919 -3.778 6.824 -99.200 -91.000 TRP 128 1.040 -12.852 0.695 -0.743 -99.200 -91.000 TRP6 128 1.020 -13.795 1.758 1.134 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gkgA16 GLU 957 HA -0.01 -0.11 0.19 -0.75 4.29 3.61 1gkgA16 GLU 957 HB2 -0.01 -0.05 -0.01 -0.04 2.09 1.98 1gkgA16 GLU 957 HB3 -0.01 -0.01 0.04 -0.04 1.99 1.97 1gkgA16 GLU 957 HG2 -0.01 -0.01 -0.15 -0.04 2.34 2.13 1gkgA16 GLU 957 HG3 -0.01 -0.02 -0.02 -0.04 2.34 2.25 1gkgA16 ALA 958 H -0.01 0.03 0.06 -0.55 8.40 7.94 1gkgA16 ALA 958 HA -0.01 -0.02 0.32 -0.75 4.34 3.87 1gkgA16 ALA 958 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 1gkgA16 GLU 959 H -0.01 0.05 0.20 -0.55 8.60 8.29 1gkgA16 GLU 959 HA -0.02 0.04 0.45 -0.75 4.29 4.01 1gkgA16 GLU 959 HB2 -0.02 0.00 -0.04 -0.04 2.09 1.99 1gkgA16 GLU 959 HB3 -0.01 0.00 0.11 -0.04 1.99 2.04 1gkgA16 GLU 959 HG2 -0.04 -0.16 -0.07 -0.04 2.34 2.03 1gkgA16 GLU 959 HG3 -0.03 0.00 0.01 -0.04 2.34 2.29 1gkgA16 ALA 960 H -0.02 0.10 0.08 -0.55 8.40 8.02 1gkgA16 ALA 960 HA -0.03 0.20 0.47 -0.75 4.34 4.23 1gkgA16 ALA 960 HB3 -0.03 -0.00 0.16 -0.04 1.41 1.51 1gkgA16 LYS 961 H -0.05 0.57 -0.63 -0.55 8.42 7.76 1gkgA16 LYS 961 HA -0.08 -0.00 0.37 -0.75 4.32 3.85 1gkgA16 LYS 961 HB2 -0.08 0.28 0.07 -0.04 1.87 2.10 1gkgA16 LYS 961 HB3 -0.11 -0.15 -0.01 -0.04 1.79 1.48 1gkgA16 LYS 961 HG2 -0.05 0.05 -0.25 -0.04 1.46 1.17 1gkgA16 LYS 961 HG3 -0.06 -0.02 -0.14 -0.04 1.46 1.20 1gkgA16 LYS 961 HD2 -0.09 -0.14 -0.06 -0.04 1.69 1.36 1gkgA16 LYS 961 HD3 -0.07 0.03 0.08 -0.04 1.68 1.68 1gkgA16 LYS 961 HE2 -0.05 -0.06 -0.09 -0.04 2.99 2.75 1gkgA16 LYS 961 HE3 -0.05 0.15 0.01 -0.04 2.99 3.05 1gkgA16 SER 962 H -0.13 0.25 0.17 -0.55 8.46 8.21 1gkgA16 SER 962 HA -0.18 -0.03 0.62 -0.75 4.49 4.15 1gkgA16 SER 962 HB2 -0.05 0.02 -0.18 -0.04 3.95 3.71 1gkgA16 SER 962 HB3 -0.06 0.14 -0.28 -0.04 3.93 3.70 1gkgA16 CYS 963 H -0.42 0.40 -0.00 -0.55 8.50 7.93 1gkgA16 CYS 963 HA -0.34 0.43 0.30 -0.75 4.58 4.21 1gkgA16 CYS 963 HB2 -2.06 0.18 0.04 -0.04 2.97 1.10 1gkgA16 CYS 963 HB3 -1.23 -0.14 0.11 -0.04 2.97 1.67 1gkgA16 LYS 964 H -0.05 0.06 -1.17 -0.55 8.42 6.70 1gkgA16 LYS 964 HA 0.07 -0.09 0.27 -0.75 4.32 3.82 1gkgA16 LYS 964 HB2 0.09 -0.02 -0.09 -0.04 1.87 1.81 1gkgA16 LYS 964 HB3 0.21 0.22 -0.01 -0.04 1.79 2.17 1gkgA16 LYS 964 HG2 0.11 -0.01 -0.03 -0.04 1.46 1.49 1gkgA16 LYS 964 HG3 0.13 0.25 -0.18 -0.04 1.46 1.62 1gkgA16 LYS 964 HD2 0.07 -0.18 0.09 -0.04 1.69 1.63 1gkgA16 LYS 964 HD3 0.06 -0.01 0.02 -0.04 1.68 1.71 1gkgA16 LYS 964 HE2 0.06 0.01 -0.00 -0.04 2.99 3.02 1gkgA16 LYS 964 HE3 0.06 0.07 0.00 -0.04 2.99 3.09 1gkgA16 THR 965 H 0.11 0.04 0.03 -0.55 8.28 7.91 1gkgA16 THR 965 HA 0.18 0.02 0.32 -0.75 4.39 4.16 1gkgA16 THR 965 HB 0.07 -0.01 0.05 -0.04 4.32 4.38 1gkgA16 THR 965 HG23 0.04 0.02 -0.09 -0.04 1.22 1.16 1gkgA16 PRO 966 HA 0.02 0.17 0.39 -0.51 4.44 4.50 1gkgA16 PRO 966 HB2 -0.15 -0.09 0.09 -0.04 2.28 2.09 1gkgA16 PRO 966 HB3 -0.24 0.07 0.04 -0.04 2.02 1.84 1gkgA16 PRO 966 HG2 -0.25 -0.07 0.00 -0.04 2.03 1.68 1gkgA16 PRO 966 HG3 -0.36 0.10 0.05 -0.04 2.03 1.78 1gkgA16 PRO 966 HD2 0.04 0.03 0.15 -0.04 3.68 3.85 1gkgA16 PRO 966 HD3 0.26 0.13 0.17 -0.04 3.65 4.16 1gkgA16 PRO 967 HA 0.02 0.05 0.40 -0.51 4.44 4.40 1gkgA16 PRO 967 HB2 0.02 0.03 0.15 -0.04 2.28 2.44 1gkgA16 PRO 967 HB3 0.04 0.00 0.10 -0.04 2.02 2.11 1gkgA16 PRO 967 HG2 0.03 0.06 0.04 -0.04 2.03 2.11 1gkgA16 PRO 967 HG3 0.05 0.01 0.08 -0.04 2.03 2.14 1gkgA16 PRO 967 HD2 0.03 0.05 0.14 -0.04 3.68 3.86 1gkgA16 PRO 967 HD3 0.08 0.25 0.21 -0.04 3.65 4.15 1gkgA16 ASP 968 H -0.01 0.49 -0.01 -0.55 8.40 8.31 1gkgA16 ASP 968 HA -0.02 -0.12 0.30 -0.75 4.63 4.04 1gkgA16 ASP 968 HB2 -0.00 -0.00 -0.07 -0.04 2.71 2.59 1gkgA16 ASP 968 HB3 -0.01 0.03 0.00 -0.04 2.70 2.69 1gkgA16 PRO 969 HA 0.02 0.06 0.25 -0.51 4.44 4.25 1gkgA16 PRO 969 HB2 0.07 0.26 -0.18 -0.04 2.28 2.39 1gkgA16 PRO 969 HB3 0.03 0.18 -0.27 -0.04 2.02 1.92 1gkgA16 PRO 969 HG2 0.35 -0.06 -0.17 -0.04 2.03 2.11 1gkgA16 PRO 969 HG3 0.16 -0.02 -0.12 -0.04 2.03 2.02 1gkgA16 PRO 969 HD2 -0.02 -0.08 0.02 -0.04 3.68 3.57 1gkgA16 PRO 969 HD3 -0.01 -0.03 -0.30 -0.04 3.65 3.28 1gkgA16 VAL 970 H -0.00 0.19 0.19 -0.55 8.24 8.07 1gkgA16 VAL 970 HA -0.01 0.02 0.41 -0.75 4.13 3.79 1gkgA16 VAL 970 HB -0.01 -0.17 0.26 -0.04 2.12 2.16 1gkgA16 VAL 970 HG13 -0.00 0.00 -0.04 -0.04 0.97 0.89 1gkgA16 VAL 970 HG23 -0.01 0.03 0.12 -0.04 0.95 1.05 1gkgA16 ASN 971 H -0.02 0.12 0.13 -0.55 8.53 8.21 1gkgA16 ASN 971 HA -0.06 -0.04 0.38 -0.75 4.76 4.28 1gkgA16 ASN 971 HB2 -0.00 0.20 0.23 -0.04 2.88 3.27 1gkgA16 ASN 971 HB3 -0.09 -0.14 -0.01 -0.04 2.79 2.51 1gkgA16 ASN 971 HD21 -0.03 -0.04 0.06 -0.04 7.03 6.98 1gkgA16 ASN 971 HD22 0.00 0.01 -0.02 -0.04 7.74 7.68 1gkgA16 GLY 972 H -0.01 0.53 0.03 -0.55 8.43 8.43 1gkgA16 GLY 972 HA2 0.00 0.48 0.24 -0.51 4.01 4.22 1gkgA16 GLY 972 HA3 -0.01 -0.21 0.29 -0.51 4.01 3.58 1gkgA16 MET 973 H 0.03 0.02 -0.02 -0.55 8.47 7.95 1gkgA16 MET 973 HA 0.00 0.15 0.48 -0.75 4.52 4.40 1gkgA16 MET 973 HB2 0.09 -0.05 -0.02 -0.04 2.15 2.14 1gkgA16 MET 973 HB3 0.03 0.03 0.04 -0.04 2.03 2.08 1gkgA16 MET 973 HG2 -0.00 -0.03 -0.02 -0.04 2.63 2.53 1gkgA16 MET 973 HG3 -0.00 0.05 -0.08 -0.04 2.56 2.49 1gkgA16 MET 973 HE3 -0.02 -0.03 -0.01 -0.04 2.10 2.00 1gkgA16 VAL 974 H -0.05 0.10 0.14 -0.55 8.24 7.88 1gkgA16 VAL 974 HA -0.40 0.14 0.69 -0.75 4.13 3.80 1gkgA16 VAL 974 HB -0.31 0.05 0.03 -0.04 2.12 1.84 1gkgA16 VAL 974 HG13 -0.15 -0.02 -0.13 -0.04 0.97 0.62 1gkgA16 VAL 974 HG23 -1.09 -0.01 -0.11 -0.04 0.95 -0.31 1gkgA16 HIS 975 H -0.28 0.47 0.19 -0.55 8.41 8.24 1gkgA16 HIS 975 HA -0.10 0.17 0.94 -0.75 4.63 4.88 1gkgA16 HIS 975 HB2 -0.09 0.07 0.29 -0.04 3.26 3.49 1gkgA16 HIS 975 HB3 -0.06 -0.04 0.01 -0.04 3.20 3.06 1gkgA16 HIS 975 HD2 -0.03 -0.04 -0.08 -0.04 6.97 6.78 1gkgA16 HIS 975 HE1 -0.04 -0.06 -0.17 -0.04 7.75 7.44 1gkgA16 VAL 976 H -0.02 0.26 -0.06 -0.55 8.24 7.87 1gkgA16 VAL 976 HA -0.00 -0.02 0.36 -0.75 4.13 3.72 1gkgA16 VAL 976 HB 0.00 0.05 0.14 -0.04 2.12 2.27 1gkgA16 VAL 976 HG13 0.05 -0.01 -0.20 -0.04 0.97 0.77 1gkgA16 VAL 976 HG23 -0.01 -0.01 -0.05 -0.04 0.95 0.83 1gkgA16 ILE 977 H 0.02 0.31 0.27 -0.55 8.25 8.31 1gkgA16 ILE 977 HA 0.02 0.10 0.43 -0.75 4.18 3.97 1gkgA16 ILE 977 HB 0.04 -0.08 0.27 -0.04 1.89 2.08 1gkgA16 ILE 977 HG12 0.04 -0.02 -0.07 -0.04 1.49 1.41 1gkgA16 ILE 977 HG13 0.05 0.23 0.08 -0.04 1.21 1.53 1gkgA16 ILE 977 HG23 0.03 0.00 -0.05 -0.04 0.93 0.87 1gkgA16 ILE 977 HD13 0.05 0.00 -0.02 -0.04 0.88 0.87 1gkgA16 THR 978 H 0.05 0.17 0.08 -0.55 8.28 8.03 1gkgA16 THR 978 HA 0.03 0.10 0.48 -0.75 4.39 4.24 1gkgA16 THR 978 HB 0.04 0.06 0.09 -0.04 4.32 4.47 1gkgA16 THR 978 HG23 0.04 0.03 0.11 -0.04 1.22 1.36 1gkgA16 ASP 979 H 0.09 0.18 -0.08 -0.55 8.40 8.04 1gkgA16 ASP 979 HA 0.06 0.10 0.35 -0.75 4.63 4.39 1gkgA16 ASP 979 HB2 0.03 0.08 -0.19 -0.04 2.71 2.59 1gkgA16 ASP 979 HB3 0.02 -0.16 -0.01 -0.04 2.70 2.51 1gkgA16 ILE 980 H 0.10 0.16 0.05 -0.55 8.25 8.02 1gkgA16 ILE 980 HA 0.62 0.15 0.54 -0.75 4.18 4.74 1gkgA16 ILE 980 HB 0.47 0.07 -0.12 -0.04 1.89 2.26 1gkgA16 ILE 980 HG12 0.09 -0.01 0.05 -0.04 1.49 1.57 1gkgA16 ILE 980 HG13 0.07 -0.02 -0.23 -0.04 1.21 0.99 1gkgA16 ILE 980 HG23 0.22 0.01 -0.06 -0.04 0.93 1.06 1gkgA16 ILE 980 HD13 0.10 0.00 -0.11 -0.04 0.88 0.84 1gkgA16 GLN 981 H 0.01 -0.03 -0.15 -0.55 8.47 7.76 1gkgA16 GLN 981 HA -0.15 -0.21 0.55 -0.75 4.36 3.79 1gkgA16 GLN 981 HB2 -0.04 0.00 -0.02 -0.04 2.15 2.06 1gkgA16 GLN 981 HB3 -0.07 0.44 0.15 -0.04 2.02 2.49 1gkgA16 GLN 981 HG2 -0.04 -0.07 -0.06 -0.04 2.40 2.18 1gkgA16 GLN 981 HG3 -0.01 -0.16 0.00 -0.04 2.39 2.18 1gkgA16 GLN 981 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1gkgA16 GLN 981 HE22 -0.01 -0.06 -0.06 -0.04 7.69 7.52 1gkgA16 VAL 982 H -0.17 0.13 -0.11 -0.55 8.24 7.54 1gkgA16 VAL 982 HA -0.21 -0.04 0.01 -0.75 4.13 3.14 1gkgA16 VAL 982 HB -0.16 -0.11 -0.17 -0.04 2.12 1.64 1gkgA16 VAL 982 HG13 -0.08 0.02 -0.06 -0.04 0.97 0.80 1gkgA16 VAL 982 HG23 -0.09 -0.02 -0.14 -0.04 0.95 0.66 1gkgA16 GLY 983 H -0.09 0.36 0.18 -0.55 8.43 8.33 1gkgA16 GLY 983 HA2 -0.03 0.08 0.53 -0.51 4.01 4.08 1gkgA16 GLY 983 HA3 -0.03 -0.04 0.35 -0.51 4.01 3.78 1gkgA16 SER 984 H -0.02 0.17 0.07 -0.55 8.46 8.13 1gkgA16 SER 984 HA 0.04 -0.01 0.53 -0.75 4.49 4.30 1gkgA16 SER 984 HB2 0.03 0.26 -0.18 -0.04 3.95 4.02 1gkgA16 SER 984 HB3 0.07 -0.30 0.06 -0.04 3.93 3.71 1gkgA16 ARG 985 H 0.08 0.17 0.20 -0.55 8.46 8.35 1gkgA16 ARG 985 HA 0.26 0.06 1.05 -0.75 4.34 4.96 1gkgA16 ARG 985 HB2 0.10 -0.05 0.05 -0.04 1.90 1.96 1gkgA16 ARG 985 HB3 0.08 -0.01 0.18 -0.04 1.80 2.01 1gkgA16 ARG 985 HG2 0.10 0.33 -0.26 -0.04 1.67 1.80 1gkgA16 ARG 985 HG3 0.13 -0.12 -0.19 -0.04 1.67 1.45 1gkgA16 ARG 985 HD2 0.05 -0.01 -0.01 -0.04 3.22 3.20 1gkgA16 ARG 985 HD3 0.05 0.02 -0.04 -0.04 3.22 3.21 1gkgA16 ILE 986 H 0.28 0.41 0.31 -0.55 8.25 8.70 1gkgA16 ILE 986 HA 0.05 0.02 0.86 -0.75 4.18 4.37 1gkgA16 ILE 986 HB -0.17 -0.00 0.11 -0.04 1.89 1.78 1gkgA16 ILE 986 HG12 -0.12 0.23 0.18 -0.04 1.49 1.73 1gkgA16 ILE 986 HG13 -0.24 -0.08 -0.17 -0.04 1.21 0.68 1gkgA16 ILE 986 HG23 0.21 -0.01 -0.18 -0.04 0.93 0.91 1gkgA16 ILE 986 HD13 -1.30 -0.01 -0.09 -0.04 0.88 -0.55 1gkgA16 THR 987 H -0.15 0.35 0.24 -0.55 8.28 8.18 1gkgA16 THR 987 HA 0.04 0.08 0.84 -0.75 4.39 4.60 1gkgA16 THR 987 HB -0.05 0.14 0.08 -0.04 4.32 4.44 1gkgA16 THR 987 HG23 0.03 0.05 -0.07 -0.04 1.22 1.18 1gkgA16 TYR 988 H 0.20 0.39 0.09 -0.55 8.29 8.43 1gkgA16 TYR 988 HA -0.27 0.11 0.84 -0.75 4.56 4.48 1gkgA16 TYR 988 HB2 -0.13 -0.08 -0.14 -0.04 3.06 2.67 1gkgA16 TYR 988 HB3 -0.14 0.13 -0.05 -0.04 2.98 2.87 1gkgA16 TYR 988 HD2 -0.16 0.02 -0.23 -0.04 7.15 6.74 1gkgA16 TYR 988 HE2 -0.33 -0.03 -0.12 -0.04 6.85 6.32 1gkgA16 SER 989 H -0.09 0.36 0.04 -0.55 8.46 8.22 1gkgA16 SER 989 HA -0.07 0.14 0.71 -0.75 4.49 4.51 1gkgA16 SER 989 HB2 -0.35 0.05 -0.20 -0.04 3.95 3.40 1gkgA16 SER 989 HB3 -0.05 0.02 0.01 -0.04 3.93 3.87 1gkgA16 CYS 990 H -0.00 0.27 0.20 -0.55 8.50 8.43 1gkgA16 CYS 990 HA -0.01 0.02 0.50 -0.75 4.58 4.34 1gkgA16 CYS 990 HB2 0.00 -0.02 -0.07 -0.04 2.97 2.85 1gkgA16 CYS 990 HB3 0.02 0.02 -0.14 -0.04 2.97 2.84 1gkgA16 THR 991 H -0.07 0.09 -0.13 -0.55 8.28 7.62 1gkgA16 THR 991 HA -0.04 0.09 0.38 -0.75 4.39 4.07 1gkgA16 THR 991 HB -0.13 -0.26 0.22 -0.04 4.32 4.10 1gkgA16 THR 991 HG23 -0.09 0.01 0.02 -0.04 1.22 1.12 1gkgA16 THR 992 H -0.07 0.11 0.11 -0.55 8.28 7.88 1gkgA16 THR 992 HA 0.03 0.11 0.66 -0.75 4.39 4.44 1gkgA16 THR 992 HB 0.02 -0.00 0.09 -0.04 4.32 4.38 1gkgA16 THR 992 HG23 0.03 0.01 0.07 -0.04 1.22 1.28 1gkgA16 GLY 993 H 0.07 0.15 0.16 -0.55 8.43 8.26 1gkgA16 GLY 993 HA2 0.04 0.09 0.42 -0.51 4.01 4.05 1gkgA16 GLY 993 HA3 -0.03 0.01 0.32 -0.51 4.01 3.79 1gkgA16 HIS 994 H 0.05 0.21 -0.29 -0.55 8.41 7.83 1gkgA16 HIS 994 HA -0.19 0.06 0.77 -0.75 4.63 4.52 1gkgA16 HIS 994 HB2 -0.07 -0.10 -0.37 -0.04 3.26 2.68 1gkgA16 HIS 994 HB3 -0.08 0.04 -0.36 -0.04 3.20 2.75 1gkgA16 HIS 994 HD2 -0.07 0.07 -0.22 -0.04 6.97 6.70 1gkgA16 HIS 994 HE1 -0.00 -0.00 -0.01 -0.04 7.75 7.69 1gkgA16 ARG 995 H -0.13 0.47 0.12 -0.55 8.46 8.37 1gkgA16 ARG 995 HA -0.03 0.11 0.74 -0.75 4.34 4.40 1gkgA16 ARG 995 HB2 -0.05 -0.02 0.00 -0.04 1.90 1.79 1gkgA16 ARG 995 HB3 -0.08 0.01 -0.02 -0.04 1.80 1.67 1gkgA16 ARG 995 HG2 -0.10 0.21 0.06 -0.04 1.67 1.80 1gkgA16 ARG 995 HG3 -0.07 -0.06 -0.32 -0.04 1.67 1.19 1gkgA16 ARG 995 HD2 -0.08 0.06 0.03 -0.04 3.22 3.19 1gkgA16 ARG 995 HD3 -0.07 -0.03 -0.05 -0.04 3.22 3.04 1gkgA16 LEU 996 H -0.03 0.12 0.10 -0.55 8.37 8.01 1gkgA16 LEU 996 HA -0.03 0.13 0.74 -0.75 4.35 4.43 1gkgA16 LEU 996 HB2 -0.02 -0.01 -0.02 -0.04 1.64 1.54 1gkgA16 LEU 996 HB3 -0.04 -0.16 -0.08 -0.04 1.64 1.31 1gkgA16 LEU 996 HG -0.04 0.35 0.12 -0.04 1.64 2.04 1gkgA16 LEU 996 HD13 -0.00 -0.03 -0.14 -0.04 0.93 0.71 1gkgA16 LEU 996 HD23 -0.11 -0.07 -0.56 -0.04 0.89 0.11 1gkgA16 ILE 997 H -0.06 0.41 -0.08 -0.55 8.25 7.97 1gkgA16 ILE 997 HA -0.10 0.08 0.74 -0.75 4.18 4.15 1gkgA16 ILE 997 HB -0.07 -0.04 -0.07 -0.04 1.89 1.68 1gkgA16 ILE 997 HG12 -0.06 -0.20 -0.04 -0.04 1.49 1.15 1gkgA16 ILE 997 HG13 -0.06 0.03 -0.04 -0.04 1.21 1.10 1gkgA16 ILE 997 HG23 -0.08 0.02 -0.09 -0.04 0.93 0.74 1gkgA16 ILE 997 HD13 -0.07 0.03 -0.10 -0.04 0.88 0.69 1gkgA16 GLY 998 H -0.17 0.08 0.15 -0.55 8.43 7.94 1gkgA16 GLY 998 HA2 -0.12 0.15 0.56 -0.51 4.01 4.10 1gkgA16 GLY 998 HA3 -0.21 -0.02 0.36 -0.51 4.01 3.63 1gkgA16 HIS 999 H -0.31 -0.04 -0.07 -0.55 8.41 7.45 1gkgA16 HIS 999 HA -0.07 -0.07 0.35 -0.75 4.63 4.09 1gkgA16 HIS 999 HB2 -0.10 0.34 0.04 -0.04 3.26 3.50 1gkgA16 HIS 999 HB3 -0.07 -0.03 0.06 -0.04 3.20 3.11 1gkgA16 HIS 999 HD2 -0.04 0.09 -0.10 -0.04 6.97 6.87 1gkgA16 HIS 999 HE1 -0.02 -0.01 0.01 -0.04 7.75 7.69 1gkgA16 SER 1000 H 0.03 0.09 0.02 -0.55 8.46 8.06 1gkgA16 SER 1000 HA -0.09 0.23 0.52 -0.75 4.49 4.41 1gkgA16 SER 1000 HB2 -0.00 0.19 0.05 -0.04 3.95 4.14 1gkgA16 SER 1000 HB3 -0.02 -0.03 -0.01 -0.04 3.93 3.83 1gkgA16 SER 1001 H -0.10 0.42 -0.73 -0.55 8.46 7.51 1gkgA16 SER 1001 HA 0.19 -0.03 0.53 -0.75 4.49 4.43 1gkgA16 SER 1001 HB2 0.05 0.03 0.02 -0.04 3.95 4.00 1gkgA16 SER 1001 HB3 0.03 0.14 -0.12 -0.04 3.93 3.94 1gkgA16 ALA 1002 H 0.19 0.27 0.00 -0.55 8.40 8.32 1gkgA16 ALA 1002 HA 0.11 0.09 0.59 -0.75 4.34 4.38 1gkgA16 ALA 1002 HB3 0.02 0.01 -0.16 -0.04 1.41 1.24 1gkgA16 GLU 1003 H 0.24 0.17 0.16 -0.55 8.60 8.63 1gkgA16 GLU 1003 HA 0.40 0.16 1.08 -0.75 4.29 5.18 1gkgA16 GLU 1003 HB2 0.13 0.01 0.01 -0.04 2.09 2.19 1gkgA16 GLU 1003 HB3 0.11 -0.01 0.09 -0.04 1.99 2.14 1gkgA16 GLU 1003 HG2 0.05 0.15 -0.35 -0.04 2.34 2.14 1gkgA16 GLU 1003 HG3 0.10 -0.04 -0.35 -0.04 2.34 2.01 1gkgA16 CYS 1004 H 0.12 0.61 0.27 -0.55 8.50 8.96 1gkgA16 CYS 1004 HA -0.66 0.00 0.40 -0.75 4.58 3.57 1gkgA16 CYS 1004 HB2 -1.50 0.15 -0.01 -0.04 2.97 1.57 1gkgA16 CYS 1004 HB3 -0.37 0.11 -0.20 -0.04 2.97 2.47 1gkgA16 ILE 1005 H -0.22 0.46 0.24 -0.55 8.25 8.18 1gkgA16 ILE 1005 HA -0.09 0.06 0.92 -0.75 4.18 4.32 1gkgA16 ILE 1005 HB -0.03 0.01 0.11 -0.04 1.89 1.94 1gkgA16 ILE 1005 HG12 -0.00 0.23 0.16 -0.04 1.49 1.84 1gkgA16 ILE 1005 HG13 -0.02 -0.01 -0.35 -0.04 1.21 0.79 1gkgA16 ILE 1005 HG23 0.00 0.04 -0.27 -0.04 0.93 0.66 1gkgA16 ILE 1005 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.82 1gkgA16 LEU 1006 H -0.07 0.14 0.14 -0.55 8.37 8.04 1gkgA16 LEU 1006 HA -0.11 0.06 0.56 -0.75 4.35 4.09 1gkgA16 LEU 1006 HB2 -0.07 -0.02 0.03 -0.04 1.64 1.54 1gkgA16 LEU 1006 HB3 -0.04 0.03 -0.06 -0.04 1.64 1.53 1gkgA16 LEU 1006 HG -0.05 0.06 -0.14 -0.04 1.64 1.46 1gkgA16 LEU 1006 HD13 -0.05 -0.05 -0.33 -0.04 0.93 0.45 1gkgA16 LEU 1006 HD23 -0.10 -0.02 -0.21 -0.04 0.89 0.52 1gkgA16 SER 1007 H -0.05 0.34 0.04 -0.55 8.46 8.23 1gkgA16 SER 1007 HA 0.00 0.07 0.61 -0.75 4.49 4.42 1gkgA16 SER 1007 HB2 0.03 0.10 -0.20 -0.04 3.95 3.84 1gkgA16 SER 1007 HB3 0.11 0.08 0.03 -0.04 3.93 4.11 1gkgA16 GLY 1008 H 0.01 0.18 0.07 -0.55 8.43 8.14 1gkgA16 GLY 1008 HA2 0.02 0.07 0.47 -0.51 4.01 4.07 1gkgA16 GLY 1008 HA3 0.01 0.04 0.40 -0.51 4.01 3.96 1gkgA16 ASN 1009 H 0.01 0.34 0.48 -0.55 8.53 8.81 1gkgA16 ASN 1009 HA -0.02 0.09 0.46 -0.75 4.76 4.54 1gkgA16 ASN 1009 HB2 0.00 -0.02 -0.02 -0.04 2.88 2.80 1gkgA16 ASN 1009 HB3 -0.01 -0.00 0.19 -0.04 2.79 2.92 1gkgA16 ASN 1009 HD21 0.01 -0.04 -0.15 -0.04 7.03 6.81 1gkgA16 ASN 1009 HD22 0.00 -0.00 -0.10 -0.04 7.74 7.60 1gkgA16 THR 1010 H -0.04 0.52 0.29 -0.55 8.28 8.51 1gkgA16 THR 1010 HA -0.14 0.07 0.73 -0.75 4.39 4.30 1gkgA16 THR 1010 HB -0.03 -0.01 0.04 -0.04 4.32 4.27 1gkgA16 THR 1010 HG23 -0.31 0.06 0.02 -0.04 1.22 0.95 1gkgA16 ALA 1011 H -0.27 0.07 0.12 -0.55 8.40 7.78 1gkgA16 ALA 1011 HA -0.25 0.16 0.62 -0.75 4.34 4.12 1gkgA16 ALA 1011 HB3 -0.28 -0.03 -0.30 -0.04 1.41 0.77 1gkgA16 HIS 1012 H -0.19 0.81 0.39 -0.55 8.41 8.87 1gkgA16 HIS 1012 HA -0.17 0.11 0.75 -0.75 4.63 4.57 1gkgA16 HIS 1012 HB2 -0.03 -0.01 -0.02 -0.04 3.26 3.16 1gkgA16 HIS 1012 HB3 0.02 0.05 0.01 -0.04 3.20 3.24 1gkgA16 HIS 1012 HD2 -0.02 0.00 -0.10 -0.04 6.97 6.81 1gkgA16 HIS 1012 HE1 0.00 -0.05 -0.03 -0.04 7.75 7.64 1gkgA16 TRP 1013 H 0.16 0.23 0.18 -0.55 7.97 7.99 1gkgA16 TRP 1013 HA 0.06 0.10 0.46 -0.75 4.62 4.49 1gkgA16 TRP 1013 HB2 0.07 0.03 0.22 -0.04 3.23 3.52 1gkgA16 TRP 1013 HB3 0.07 -0.08 0.00 -0.04 3.23 3.19 1gkgA16 TRP 1013 HD1 0.10 0.01 0.17 -0.04 7.22 7.46 1gkgA16 TRP 1013 HE1 0.07 0.55 0.04 -0.04 10.20 10.82 1gkgA16 TRP 1013 HE3 0.09 -0.18 -0.74 -0.04 7.59 6.73 1gkgA16 TRP 1013 HZ2 0.02 -0.05 -0.03 -0.04 7.44 7.34 1gkgA16 TRP 1013 HZ3 0.06 -0.02 0.20 -0.04 7.13 7.33 1gkgA16 TRP 1013 HH2 0.02 -0.02 0.07 -0.04 7.19 7.21 1gkgA16 SER 1014 H 0.24 0.45 0.31 -0.55 8.46 8.91 1gkgA16 SER 1014 HA 0.09 0.09 0.37 -0.75 4.49 4.29 1gkgA16 SER 1014 HB2 0.08 0.06 0.21 -0.04 3.95 4.25 1gkgA16 SER 1014 HB3 0.11 -0.14 0.16 -0.04 3.93 4.02 1gkgA16 THR 1015 H 0.20 -0.24 -0.52 -0.55 8.28 7.17 1gkgA16 THR 1015 HA 0.06 0.17 0.88 -0.75 4.39 4.75 1gkgA16 THR 1015 HB 0.02 0.11 0.15 -0.04 4.32 4.56 1gkgA16 THR 1015 HG23 0.04 -0.02 -0.12 -0.04 1.22 1.07 1gkgA16 LYS 1016 H 0.25 -0.35 -0.17 -0.55 8.42 7.60 1gkgA16 LYS 1016 HA 0.26 -0.06 0.38 -0.75 4.32 4.15 1gkgA16 LYS 1016 HB2 0.04 0.25 0.06 -0.04 1.87 2.19 1gkgA16 LYS 1016 HB3 0.09 0.01 0.06 -0.04 1.79 1.91 1gkgA16 LYS 1016 HG2 0.10 0.01 -0.45 -0.04 1.46 1.08 1gkgA16 LYS 1016 HG3 0.06 -0.03 -0.12 -0.04 1.46 1.33 1gkgA16 LYS 1016 HD2 0.34 -0.15 0.14 -0.04 1.69 1.98 1gkgA16 LYS 1016 HD3 0.13 0.01 -0.02 -0.04 1.68 1.76 1gkgA16 LYS 1016 HE2 0.20 -0.04 0.06 -0.04 2.99 3.17 1gkgA16 LYS 1016 HE3 0.05 -0.01 0.00 -0.04 2.99 2.99 1gkgA16 PRO 1017 HA -0.10 -0.02 0.31 -0.51 4.44 4.11 1gkgA16 PRO 1017 HB2 0.01 0.04 0.18 -0.04 2.28 2.48 1gkgA16 PRO 1017 HB3 0.04 -0.00 0.03 -0.04 2.02 2.05 1gkgA16 PRO 1017 HG2 0.07 0.05 0.11 -0.04 2.03 2.22 1gkgA16 PRO 1017 HG3 -0.10 -0.03 0.09 -0.04 2.03 1.96 1gkgA16 PRO 1017 HD2 0.12 0.10 0.20 -0.04 3.68 4.06 1gkgA16 PRO 1017 HD3 0.06 0.02 0.19 -0.04 3.65 3.88 1gkgA16 PRO 1018 HA -0.10 0.04 0.44 -0.51 4.44 4.31 1gkgA16 PRO 1018 HB2 -0.17 -0.05 0.23 -0.04 2.28 2.24 1gkgA16 PRO 1018 HB3 -0.15 0.04 0.40 -0.04 2.02 2.26 1gkgA16 PRO 1018 HG2 -0.53 0.10 0.10 -0.04 2.03 1.66 1gkgA16 PRO 1018 HG3 -0.33 0.18 0.17 -0.04 2.03 2.02 1gkgA16 PRO 1018 HD2 -0.67 -0.03 0.05 -0.04 3.68 2.99 1gkgA16 PRO 1018 HD3 -0.77 -0.01 0.03 -0.04 3.65 2.86 1gkgA16 ILE 1019 H -0.09 0.52 0.24 -0.55 8.25 8.37 1gkgA16 ILE 1019 HA -0.02 0.14 0.66 -0.75 4.18 4.21 1gkgA16 ILE 1019 HB -0.02 -0.21 0.20 -0.04 1.89 1.81 1gkgA16 ILE 1019 HG12 -0.05 0.05 -0.12 -0.04 1.49 1.32 1gkgA16 ILE 1019 HG13 -0.05 -0.12 -0.16 -0.04 1.21 0.85 1gkgA16 ILE 1019 HG23 -0.03 0.03 -0.14 -0.04 0.93 0.76 1gkgA16 ILE 1019 HD13 -0.04 -0.00 -0.07 -0.04 0.88 0.73 1gkgA16 CYS 1020 H -0.02 0.17 0.08 -0.55 8.50 8.18 1gkgA16 CYS 1020 HA -0.03 -0.04 0.85 -0.75 4.58 4.62 1gkgA16 CYS 1020 HB2 0.00 0.12 -0.20 -0.04 2.97 2.85 1gkgA16 CYS 1020 HB3 0.03 -0.07 0.04 -0.04 2.97 2.93 1gkgA16 GLN 1021 H -0.05 0.30 0.18 -0.55 8.47 8.36 1gkgA16 GLN 1021 HA -0.06 0.03 0.63 -0.75 4.36 4.21 1gkgA16 GLN 1021 HB2 -0.07 -0.08 0.06 -0.04 2.15 2.02 1gkgA16 GLN 1021 HB3 -0.09 0.01 0.05 -0.04 2.02 1.95 1gkgA16 GLN 1021 HG2 -0.08 -0.04 -0.03 -0.04 2.40 2.22 1gkgA16 GLN 1021 HG3 -0.12 0.24 -0.14 -0.04 2.39 2.34 1gkgA16 GLN 1021 HE21 -0.07 -0.03 0.02 -0.04 6.97 6.85 1gkgA16 GLN 1021 HE22 -0.08 0.06 0.02 -0.04 7.69 7.65 1gkgA16 ARG 1022 H -0.15 0.08 0.17 -0.55 8.46 8.01 1gkgA16 ARG 1022 HA -1.06 0.05 0.50 -0.75 4.34 3.08 1gkgA16 ARG 1022 HB2 -0.22 -0.02 0.09 -0.04 1.90 1.71 1gkgA16 ARG 1022 HB3 -0.23 -0.07 0.09 -0.04 1.80 1.55 1gkgA16 ARG 1022 HG2 -0.27 0.21 -0.44 -0.04 1.67 1.13 1gkgA16 ARG 1022 HG3 -0.66 0.08 -0.00 -0.04 1.67 1.05 1gkgA16 ARG 1022 HD2 0.09 0.02 -0.16 -0.04 3.22 3.12 1gkgA16 ARG 1022 HD3 0.05 -0.04 -0.05 -0.04 3.22 3.14 1gkgA16 ILE 1023 H -0.73 0.28 0.29 -0.55 8.25 7.53 1gkgA16 ILE 1023 HA -0.23 0.09 0.39 -0.75 4.18 3.67 1gkgA16 ILE 1023 HB -1.14 0.05 0.17 -0.04 1.89 0.93 1gkgA16 ILE 1023 HG12 -0.38 -0.05 -0.22 -0.04 1.49 0.79 1gkgA16 ILE 1023 HG13 -0.28 -0.13 -0.17 -0.04 1.21 0.59 1gkgA16 ILE 1023 HG23 -0.08 0.03 -0.24 -0.04 0.93 0.61 1gkgA16 ILE 1023 HD13 -0.14 0.05 -0.07 -0.04 0.88 0.67 1gkgA16 PRO 1024 HA 0.04 0.34 0.75 -0.51 4.44 5.06 1gkgA16 PRO 1024 HB2 0.03 -0.10 -0.00 -0.04 2.28 2.17 1gkgA16 PRO 1024 HB3 -0.01 -0.01 0.13 -0.04 2.02 2.09 1gkgA16 PRO 1024 HG2 -0.02 -0.07 0.18 -0.04 2.03 2.07 1gkgA16 PRO 1024 HG3 -0.04 -0.06 0.11 -0.04 2.03 1.99 1gkgA16 PRO 1024 HD2 -0.08 0.28 0.31 -0.04 3.68 4.15 1gkgA16 PRO 1024 HD3 -0.12 0.21 0.26 -0.04 3.65 3.96 1gkgA16 CYS 1025 H 0.06 0.23 0.05 -0.55 8.50 8.29 1gkgA16 CYS 1025 HA -0.03 0.11 0.87 -0.75 4.58 4.78 1gkgA16 CYS 1025 HB2 -0.51 -0.04 -0.24 -0.04 2.97 2.14 1gkgA16 CYS 1025 HB3 -0.21 0.16 -0.23 -0.04 2.97 2.64 1gkgA16 GLY 1026 H 0.02 0.09 0.05 -0.55 8.43 8.04 1gkgA16 GLY 1026 HA2 -0.00 -0.02 0.35 -0.51 4.01 3.83 1gkgA16 GLY 1026 HA3 0.04 0.10 0.45 -0.51 4.01 4.09 1gkgA16 LEU 1027 H -0.06 0.04 0.08 -0.55 8.37 7.89 1gkgA16 LEU 1027 HA -0.59 0.08 0.29 -0.75 4.35 3.38 1gkgA16 LEU 1027 HB2 -0.06 -0.06 0.05 -0.04 1.64 1.53 1gkgA16 LEU 1027 HB3 -0.14 0.09 -0.01 -0.04 1.64 1.54 1gkgA16 LEU 1027 HG 0.05 -0.03 0.04 -0.04 1.64 1.66 1gkgA16 LEU 1027 HD13 0.18 0.05 0.06 -0.04 0.93 1.18 1gkgA16 LEU 1027 HD23 0.23 -0.03 0.04 -0.04 0.89 1.09 1gkgA16 PRO 1028 HA -1.58 0.07 0.24 -0.51 4.44 2.66 1gkgA16 PRO 1028 HB2 -0.58 -0.10 -0.10 -0.04 2.28 1.46 1gkgA16 PRO 1028 HB3 -1.06 0.02 -0.03 -0.04 2.02 0.91 1gkgA16 PRO 1028 HG2 -0.62 0.02 -0.02 -0.04 2.03 1.37 1gkgA16 PRO 1028 HG3 -0.93 0.06 -0.07 -0.04 2.03 1.04 1gkgA16 PRO 1028 HD2 -0.28 0.10 0.12 -0.04 3.68 3.57 1gkgA16 PRO 1028 HD3 -0.33 0.13 -0.01 -0.04 3.65 3.39 1gkgA16 PRO 1029 HA -0.13 0.07 0.32 -0.51 4.44 4.19 1gkgA16 PRO 1029 HB2 -0.11 0.10 -0.04 -0.04 2.28 2.19 1gkgA16 PRO 1029 HB3 -0.07 0.02 0.11 -0.04 2.02 2.04 1gkgA16 PRO 1029 HG2 -0.14 -0.01 -0.05 -0.04 2.03 1.80 1gkgA16 PRO 1029 HG3 -0.08 0.00 0.03 -0.04 2.03 1.94 1gkgA16 PRO 1029 HD2 -0.73 0.07 0.07 -0.04 3.68 3.05 1gkgA16 PRO 1029 HD3 -1.56 0.12 0.09 -0.04 3.65 2.26 1gkgA16 THR 1030 H -0.22 -0.14 -1.03 -0.55 8.28 6.35 1gkgA16 THR 1030 HA 0.08 0.03 0.15 -0.75 4.39 3.89 1gkgA16 THR 1030 HB -0.04 0.11 -0.12 -0.04 4.32 4.22 1gkgA16 THR 1030 HG23 -0.02 0.02 -0.24 -0.04 1.22 0.94 1gkgA16 ILE 1031 H 0.08 0.09 0.08 -0.55 8.25 7.96 1gkgA16 ILE 1031 HA -0.01 0.22 0.62 -0.75 4.18 4.26 1gkgA16 ILE 1031 HB -0.05 0.08 0.30 -0.04 1.89 2.18 1gkgA16 ILE 1031 HG12 0.18 -0.01 -0.13 -0.04 1.49 1.48 1gkgA16 ILE 1031 HG13 0.04 -0.06 -0.07 -0.04 1.21 1.08 1gkgA16 ILE 1031 HG23 -0.14 -0.01 -0.31 -0.04 0.93 0.42 1gkgA16 ILE 1031 HD13 -0.17 -0.05 -0.29 -0.04 0.88 0.32 1gkgA16 ALA 1032 H 0.02 0.09 0.07 -0.55 8.40 8.04 1gkgA16 ALA 1032 HA 0.02 -0.02 0.42 -0.75 4.34 4.00 1gkgA16 ALA 1032 HB3 0.02 0.05 0.01 -0.04 1.41 1.45 1gkgA16 ASN 1033 H 0.00 0.16 0.06 -0.55 8.53 8.20 1gkgA16 ASN 1033 HA -0.08 0.03 0.36 -0.75 4.76 4.32 1gkgA16 ASN 1033 HB2 0.10 0.40 0.29 -0.04 2.88 3.63 1gkgA16 ASN 1033 HB3 0.11 -0.13 0.07 -0.04 2.79 2.80 1gkgA16 ASN 1033 HD21 0.09 0.23 -0.13 -0.04 7.03 7.19 1gkgA16 ASN 1033 HD22 0.09 -0.01 -0.07 -0.04 7.74 7.70 1gkgA16 GLY 1034 H 0.03 0.52 -1.18 -0.55 8.43 7.26 1gkgA16 GLY 1034 HA2 0.11 0.09 0.19 -0.51 4.01 3.90 1gkgA16 GLY 1034 HA3 -0.00 -0.19 0.54 -0.51 4.01 3.85 1gkgA16 ASP 1035 H -0.06 -0.07 -0.08 -0.55 8.40 7.65 1gkgA16 ASP 1035 HA -0.10 0.14 0.34 -0.75 4.63 4.25 1gkgA16 ASP 1035 HB2 -0.14 0.07 -0.19 -0.04 2.71 2.41 1gkgA16 ASP 1035 HB3 -0.31 -0.08 0.12 -0.04 2.70 2.40 1gkgA16 PHE 1036 H -0.47 0.28 0.10 -0.55 8.34 7.69 1gkgA16 PHE 1036 HA -0.33 0.11 0.47 -0.75 4.62 4.11 1gkgA16 PHE 1036 HB2 -0.34 -0.03 -0.13 -0.04 3.15 2.61 1gkgA16 PHE 1036 HB3 -0.40 0.08 -0.32 -0.04 3.06 2.38 1gkgA16 PHE 1036 HD2 -0.11 -0.01 -0.30 -0.04 7.28 6.81 1gkgA16 PHE 1036 HE2 -0.03 0.05 -0.02 -0.04 7.38 7.34 1gkgA16 PHE 1036 HZ -0.01 0.01 0.01 -0.04 7.32 7.29 1gkgA16 ILE 1037 H -0.01 0.39 0.12 -0.55 8.25 8.20 1gkgA16 ILE 1037 HA 0.01 0.17 0.99 -0.75 4.18 4.60 1gkgA16 ILE 1037 HB 0.01 0.01 0.26 -0.04 1.89 2.14 1gkgA16 ILE 1037 HG12 -0.04 -0.04 -0.24 -0.04 1.49 1.13 1gkgA16 ILE 1037 HG13 -0.02 0.00 -0.07 -0.04 1.21 1.08 1gkgA16 ILE 1037 HG23 0.01 -0.01 -0.02 -0.04 0.93 0.87 1gkgA16 ILE 1037 HD13 -0.09 0.05 -0.06 -0.04 0.88 0.74 1gkgA16 SER 1038 H 0.14 0.34 0.14 -0.55 8.46 8.53 1gkgA16 SER 1038 HA 0.08 0.06 0.60 -0.75 4.49 4.47 1gkgA16 SER 1038 HB2 0.14 0.05 0.23 -0.04 3.95 4.32 1gkgA16 SER 1038 HB3 0.10 -0.04 0.11 -0.04 3.93 4.06 1gkgA16 THR 1039 H 0.06 0.16 0.22 -0.55 8.28 8.17 1gkgA16 THR 1039 HA 0.02 0.08 0.43 -0.75 4.39 4.16 1gkgA16 THR 1039 HB 0.01 -0.03 0.16 -0.04 4.32 4.41 1gkgA16 THR 1039 HG23 -0.02 0.00 -0.02 -0.04 1.22 1.15 1gkgA16 ASN 1040 H 0.04 -0.02 -0.13 -0.55 8.53 7.88 1gkgA16 ASN 1040 HA -0.23 0.01 0.33 -0.75 4.76 4.12 1gkgA16 ASN 1040 HB2 -0.32 0.01 -0.23 -0.04 2.88 2.31 1gkgA16 ASN 1040 HB3 -0.03 0.09 0.03 -0.04 2.79 2.84 1gkgA16 ASN 1040 HD21 0.92 0.05 -0.31 -0.04 7.03 7.65 1gkgA16 ASN 1040 HD22 0.42 -0.02 -0.36 -0.04 7.74 7.75 1gkgA16 ARG 1041 H -0.57 -0.17 0.10 -0.55 8.46 7.26 1gkgA16 ARG 1041 HA -0.07 0.20 0.68 -0.75 4.34 4.40 1gkgA16 ARG 1041 HB2 -0.11 -0.10 0.04 -0.04 1.90 1.69 1gkgA16 ARG 1041 HB3 0.00 -0.01 0.03 -0.04 1.80 1.79 1gkgA16 ARG 1041 HG2 0.09 0.11 -0.09 -0.04 1.67 1.74 1gkgA16 ARG 1041 HG3 -0.04 0.23 -0.46 -0.04 1.67 1.36 1gkgA16 ARG 1041 HD2 -0.02 -0.06 -0.01 -0.04 3.22 3.09 1gkgA16 ARG 1041 HD3 0.04 -0.05 -0.01 -0.04 3.22 3.16 1gkgA16 GLU 1042 H -0.53 -0.16 0.15 -0.55 8.60 7.51 1gkgA16 GLU 1042 HA 0.13 0.19 0.63 -0.75 4.29 4.49 1gkgA16 GLU 1042 HB2 0.02 0.03 0.03 -0.04 2.09 2.13 1gkgA16 GLU 1042 HB3 -0.00 0.13 -0.13 -0.04 1.99 1.94 1gkgA16 GLU 1042 HG2 -0.11 -0.06 0.01 -0.04 2.34 2.14 1gkgA16 GLU 1042 HG3 -0.11 0.03 -0.01 -0.04 2.34 2.22 1gkgA16 ASN 1043 H -0.31 0.03 0.14 -0.55 8.53 7.84 1gkgA16 ASN 1043 HA -0.31 0.14 0.48 -0.75 4.76 4.31 1gkgA16 ASN 1043 HB2 -0.25 -0.02 0.21 -0.04 2.88 2.78 1gkgA16 ASN 1043 HB3 -0.36 0.08 0.16 -0.04 2.79 2.63 1gkgA16 ASN 1043 HD21 -0.13 -0.01 0.08 -0.04 7.03 6.94 1gkgA16 ASN 1043 HD22 -0.07 0.04 0.03 -0.04 7.74 7.70 1gkgA16 PHE 1044 H 0.00 0.72 -0.12 -0.55 8.34 8.39 1gkgA16 PHE 1044 HA -0.09 0.07 0.45 -0.75 4.62 4.30 1gkgA16 PHE 1044 HB2 -0.01 0.36 0.14 -0.04 3.15 3.59 1gkgA16 PHE 1044 HB3 -0.14 -0.10 -0.14 -0.04 3.06 2.64 1gkgA16 PHE 1044 HD2 0.13 0.08 -0.14 -0.04 7.28 7.31 1gkgA16 PHE 1044 HE2 0.10 0.02 -0.31 -0.04 7.38 7.15 1gkgA16 PHE 1044 HZ -0.10 0.10 -0.30 -0.04 7.32 6.97 1gkgA16 HIS 1045 H 0.23 0.20 0.07 -0.55 8.41 8.36 1gkgA16 HIS 1045 HA 0.05 0.02 0.39 -0.75 4.63 4.33 1gkgA16 HIS 1045 HB2 0.04 0.22 -0.02 -0.04 3.26 3.47 1gkgA16 HIS 1045 HB3 0.03 0.05 -0.02 -0.04 3.20 3.22 1gkgA16 HIS 1045 HD2 0.04 0.00 0.02 -0.04 6.97 6.98 1gkgA16 HIS 1045 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.66 1gkgA16 TYR 1046 H 0.14 0.56 0.35 -0.55 8.29 8.79 1gkgA16 TYR 1046 HA -0.14 -0.03 0.21 -0.75 4.56 3.85 1gkgA16 TYR 1046 HB2 -0.09 0.65 0.06 -0.04 3.06 3.64 1gkgA16 TYR 1046 HB3 -0.04 -0.12 -0.03 -0.04 2.98 2.75 1gkgA16 TYR 1046 HD2 -0.06 0.01 0.02 -0.04 7.15 7.09 1gkgA16 TYR 1046 HE2 -0.02 -0.06 -0.09 -0.04 6.85 6.64 1gkgA16 GLY 1047 H -0.04 0.30 0.09 -0.55 8.43 8.23 1gkgA16 GLY 1047 HA2 -0.04 0.03 0.41 -0.51 4.01 3.91 1gkgA16 GLY 1047 HA3 -0.16 0.10 0.67 -0.51 4.01 4.11 1gkgA16 SER 1048 H -0.15 0.26 0.19 -0.55 8.46 8.22 1gkgA16 SER 1048 HA 0.04 0.04 0.47 -0.75 4.49 4.29 1gkgA16 SER 1048 HB2 0.07 -0.06 -0.20 -0.04 3.95 3.72 1gkgA16 SER 1048 HB3 0.26 -0.04 0.01 -0.04 3.93 4.11 1gkgA16 VAL 1049 H 0.16 0.17 0.25 -0.55 8.24 8.28 1gkgA16 VAL 1049 HA 0.44 0.31 1.05 -0.75 4.13 5.18 1gkgA16 VAL 1049 HB 0.13 -0.07 0.11 -0.04 2.12 2.24 1gkgA16 VAL 1049 HG13 0.19 0.03 -0.01 -0.04 0.97 1.13 1gkgA16 VAL 1049 HG23 0.17 0.04 -0.14 -0.04 0.95 0.98 1gkgA16 VAL 1050 H 0.26 0.39 0.29 -0.55 8.24 8.63 1gkgA16 VAL 1050 HA 0.08 0.31 0.99 -0.75 4.13 4.76 1gkgA16 VAL 1050 HB 0.00 0.01 -0.27 -0.04 2.12 1.82 1gkgA16 VAL 1050 HG13 -0.45 -0.02 -0.13 -0.04 0.97 0.33 1gkgA16 VAL 1050 HG23 -0.11 0.02 -0.33 -0.04 0.95 0.49 1gkgA16 THR 1051 H 0.02 0.65 0.34 -0.55 8.28 8.74 1gkgA16 THR 1051 HA 0.12 0.45 1.18 -0.75 4.39 5.39 1gkgA16 THR 1051 HB 0.04 -0.05 0.21 -0.04 4.32 4.48 1gkgA16 THR 1051 HG23 0.07 0.01 0.05 -0.04 1.22 1.31 1gkgA16 TYR 1052 H 0.39 0.34 0.12 -0.55 8.29 8.59 1gkgA16 TYR 1052 HA 0.02 0.11 0.41 -0.75 4.56 4.34 1gkgA16 TYR 1052 HB2 -0.01 0.02 0.02 -0.04 3.06 3.05 1gkgA16 TYR 1052 HB3 -0.01 -0.16 -0.05 -0.04 2.98 2.72 1gkgA16 TYR 1052 HD2 -0.02 -0.01 -0.18 -0.04 7.15 6.90 1gkgA16 TYR 1052 HE2 -0.10 -0.06 -0.23 -0.04 6.85 6.42 1gkgA16 ARG 1053 H 0.06 0.04 -0.05 -0.55 8.46 7.96 1gkgA16 ARG 1053 HA 0.05 0.13 0.54 -0.75 4.34 4.30 1gkgA16 ARG 1053 HB2 0.01 0.10 -0.31 -0.04 1.90 1.66 1gkgA16 ARG 1053 HB3 -0.02 0.03 -0.04 -0.04 1.80 1.72 1gkgA16 ARG 1053 HG2 -0.00 0.05 0.20 -0.04 1.67 1.87 1gkgA16 ARG 1053 HG3 0.02 -0.02 0.12 -0.04 1.67 1.74 1gkgA16 ARG 1053 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 1gkgA16 ARG 1053 HD3 -0.02 0.01 0.01 -0.04 3.22 3.18 1gkgA16 CYS 1054 H 0.06 -0.01 0.01 -0.55 8.50 8.02 1gkgA16 CYS 1054 HA -0.04 -0.04 0.38 -0.75 4.58 4.12 1gkgA16 CYS 1054 HB2 0.05 0.29 -0.35 -0.04 2.97 2.91 1gkgA16 CYS 1054 HB3 0.03 -0.10 -0.10 -0.04 2.97 2.77 1gkgA16 ASN 1055 H -0.44 0.24 0.17 -0.55 8.53 7.96 1gkgA16 ASN 1055 HA -0.24 0.04 0.47 -0.75 4.76 4.27 1gkgA16 ASN 1055 HB2 -0.39 0.26 0.22 -0.04 2.88 2.92 1gkgA16 ASN 1055 HB3 -1.01 -0.17 0.16 -0.04 2.79 1.73 1gkgA16 ASN 1055 HD21 -0.17 -0.05 -0.00 -0.04 7.03 6.77 1gkgA16 ASN 1055 HD22 -0.12 0.00 -0.01 -0.04 7.74 7.56 1gkgA16 LEU 1056 H -0.97 -0.03 -0.08 -0.55 8.37 6.75 1gkgA16 LEU 1056 HA 0.32 -0.07 0.17 -0.75 4.35 4.02 1gkgA16 LEU 1056 HB2 -0.04 0.41 -0.25 -0.04 1.64 1.73 1gkgA16 LEU 1056 HB3 0.05 -0.28 -0.21 -0.04 1.64 1.15 1gkgA16 LEU 1056 HG 0.08 -0.13 -0.27 -0.04 1.64 1.27 1gkgA16 LEU 1056 HD13 -0.00 0.22 -0.13 -0.04 0.93 0.98 1gkgA16 LEU 1056 HD23 0.10 -0.07 0.03 -0.04 0.89 0.92 1gkgA16 GLY 1057 H 0.13 0.03 -0.02 -0.55 8.43 8.03 1gkgA16 GLY 1057 HA2 0.07 0.05 0.25 -0.51 4.01 3.86 1gkgA16 GLY 1057 HA3 0.05 0.18 0.52 -0.51 4.01 4.25 1gkgA16 SER 1058 H 0.03 -0.08 -0.22 -0.55 8.46 7.64 1gkgA16 SER 1058 HA -0.01 0.22 0.55 -0.75 4.49 4.50 1gkgA16 SER 1058 HB2 -0.00 0.04 0.14 -0.04 3.95 4.09 1gkgA16 SER 1058 HB3 0.01 0.12 -0.15 -0.04 3.93 3.86 1gkgA16 ARG 1059 H -0.02 0.30 -0.14 -0.55 8.46 8.05 1gkgA16 ARG 1059 HA -0.03 0.11 0.36 -0.75 4.34 4.03 1gkgA16 ARG 1059 HB2 -0.01 0.26 0.37 -0.04 1.90 2.48 1gkgA16 ARG 1059 HB3 -0.01 -0.02 0.08 -0.04 1.80 1.81 1gkgA16 ARG 1059 HG2 -0.02 -0.09 -0.54 -0.04 1.67 0.98 1gkgA16 ARG 1059 HG3 -0.02 0.01 -0.08 -0.04 1.67 1.54 1gkgA16 ARG 1059 HD2 -0.03 0.01 0.02 -0.04 3.22 3.17 1gkgA16 ARG 1059 HD3 -0.04 0.01 0.00 -0.04 3.22 3.15 1gkgA16 GLY 1060 H 0.01 0.44 -0.94 -0.55 8.43 7.39 1gkgA16 GLY 1060 HA2 0.02 0.15 0.36 -0.51 4.01 4.02 1gkgA16 GLY 1060 HA3 0.03 -0.09 0.38 -0.51 4.01 3.83 1gkgA16 ARG 1061 H 0.05 0.00 0.09 -0.55 8.46 8.05 1gkgA16 ARG 1061 HA 0.02 0.16 0.38 -0.75 4.34 4.15 1gkgA16 ARG 1061 HB2 0.02 0.07 0.17 -0.04 1.90 2.11 1gkgA16 ARG 1061 HB3 0.02 0.26 -0.03 -0.04 1.80 2.00 1gkgA16 ARG 1061 HG2 0.05 -0.30 -0.25 -0.04 1.67 1.13 1gkgA16 ARG 1061 HG3 0.04 0.07 -0.14 -0.04 1.67 1.60 1gkgA16 ARG 1061 HD2 0.02 0.09 -0.03 -0.04 3.22 3.27 1gkgA16 ARG 1061 HD3 0.02 0.06 -0.11 -0.04 3.22 3.15 1gkgA16 LYS 1062 H 0.03 0.09 0.14 -0.55 8.42 8.13 1gkgA16 LYS 1062 HA 0.02 0.04 0.40 -0.75 4.32 4.02 1gkgA16 LYS 1062 HB2 0.01 -0.00 0.02 -0.04 1.87 1.85 1gkgA16 LYS 1062 HB3 0.00 0.15 0.02 -0.04 1.79 1.91 1gkgA16 LYS 1062 HG2 -0.02 0.02 0.02 -0.04 1.46 1.45 1gkgA16 LYS 1062 HG3 -0.00 -0.00 0.01 -0.04 1.46 1.42 1gkgA16 LYS 1062 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.65 1gkgA16 LYS 1062 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.64 1gkgA16 LYS 1062 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1gkgA16 LYS 1062 HE3 -0.01 0.01 0.05 -0.04 2.99 2.99 1gkgA16 VAL 1063 H 0.07 -0.13 0.10 -0.55 8.24 7.72 1gkgA16 VAL 1063 HA -0.11 0.25 0.71 -0.75 4.13 4.23 1gkgA16 VAL 1063 HB -0.06 0.03 0.08 -0.04 2.12 2.13 1gkgA16 VAL 1063 HG13 0.01 0.10 -0.18 -0.04 0.97 0.85 1gkgA16 VAL 1063 HG23 0.28 -0.02 -0.11 -0.04 0.95 1.05 1gkgA16 PHE 1064 H 0.10 -0.15 0.18 -0.55 8.34 7.92 1gkgA16 PHE 1064 HA -0.00 0.15 0.58 -0.75 4.62 4.60 1gkgA16 PHE 1064 HB2 -0.00 -0.06 -0.06 -0.04 3.15 2.99 1gkgA16 PHE 1064 HB3 0.00 -0.01 -0.07 -0.04 3.06 2.94 1gkgA16 PHE 1064 HD2 -0.00 -0.12 -0.19 -0.04 7.28 6.92 1gkgA16 PHE 1064 HE2 -0.00 0.04 -0.08 -0.04 7.38 7.29 1gkgA16 PHE 1064 HZ -0.00 0.04 -0.02 -0.04 7.32 7.29 1gkgA16 GLU 1065 H 0.11 0.26 0.12 -0.55 8.60 8.54 1gkgA16 GLU 1065 HA 0.07 0.09 0.82 -0.75 4.29 4.51 1gkgA16 GLU 1065 HB2 0.02 0.14 0.08 -0.04 2.09 2.29 1gkgA16 GLU 1065 HB3 0.02 0.07 0.04 -0.04 1.99 2.08 1gkgA16 GLU 1065 HG2 0.03 0.04 -0.07 -0.04 2.34 2.30 1gkgA16 GLU 1065 HG3 0.01 -0.17 -0.61 -0.04 2.34 1.53 1gkgA16 LEU 1066 H 0.05 0.13 0.05 -0.55 8.37 8.05 1gkgA16 LEU 1066 HA 0.03 0.05 0.38 -0.75 4.35 4.06 1gkgA16 LEU 1066 HB2 0.05 -0.15 -0.11 -0.04 1.64 1.39 1gkgA16 LEU 1066 HB3 0.04 0.05 -0.02 -0.04 1.64 1.66 1gkgA16 LEU 1066 HG -0.01 0.11 -0.43 -0.04 1.64 1.26 1gkgA16 LEU 1066 HD13 -0.07 -0.03 -0.17 -0.04 0.93 0.62 1gkgA16 LEU 1066 HD23 0.06 0.01 -0.15 -0.04 0.89 0.76 1gkgA16 VAL 1067 H -0.03 0.13 0.16 -0.55 8.24 7.95 1gkgA16 VAL 1067 HA -0.01 0.12 0.85 -0.75 4.13 4.33 1gkgA16 VAL 1067 HB -0.03 0.07 0.16 -0.04 2.12 2.28 1gkgA16 VAL 1067 HG13 -0.02 -0.04 -0.02 -0.04 0.97 0.85 1gkgA16 VAL 1067 HG23 -0.00 0.05 -0.15 -0.04 0.95 0.81 1gkgA16 GLY 1068 H -0.02 0.12 0.12 -0.55 8.43 8.10 1gkgA16 GLY 1068 HA2 -0.05 0.14 0.55 -0.51 4.01 4.13 1gkgA16 GLY 1068 HA3 -0.03 0.03 0.30 -0.51 4.01 3.80 1gkgA16 GLU 1069 H -0.05 0.12 0.12 -0.55 8.60 8.24 1gkgA16 GLU 1069 HA -0.01 0.10 0.48 -0.75 4.29 4.10 1gkgA16 GLU 1069 HB2 -0.01 0.08 0.13 -0.04 2.09 2.24 1gkgA16 GLU 1069 HB3 -0.02 -0.00 0.15 -0.04 1.99 2.08 1gkgA16 GLU 1069 HG2 -0.07 -0.07 0.17 -0.04 2.34 2.33 1gkgA16 GLU 1069 HG3 -0.10 -0.03 0.18 -0.04 2.34 2.35 1gkgA16 PRO 1070 HA 0.03 0.07 0.58 -0.51 4.44 4.62 1gkgA16 PRO 1070 HB2 0.09 0.03 0.25 -0.04 2.28 2.60 1gkgA16 PRO 1070 HB3 0.04 0.03 0.04 -0.04 2.02 2.09 1gkgA16 PRO 1070 HG2 0.05 0.01 0.00 -0.04 2.03 2.05 1gkgA16 PRO 1070 HG3 0.03 0.04 0.07 -0.04 2.03 2.13 1gkgA16 PRO 1070 HD2 0.03 0.07 0.15 -0.04 3.68 3.89 1gkgA16 PRO 1070 HD3 0.01 0.23 0.30 -0.04 3.65 4.15 1gkgA16 SER 1071 H 0.06 0.19 -0.40 -0.55 8.46 7.77 1gkgA16 SER 1071 HA 0.17 0.44 0.90 -0.75 4.49 5.25 1gkgA16 SER 1071 HB2 0.09 -0.06 -0.03 -0.04 3.95 3.92 1gkgA16 SER 1071 HB3 0.13 0.01 0.02 -0.04 3.93 4.05 1gkgA16 ILE 1072 H 0.17 0.41 0.36 -0.55 8.25 8.64 1gkgA16 ILE 1072 HA -0.05 0.20 0.77 -0.75 4.18 4.34 1gkgA16 ILE 1072 HB 0.18 -0.16 0.17 -0.04 1.89 2.05 1gkgA16 ILE 1072 HG12 0.10 0.04 -0.09 -0.04 1.49 1.50 1gkgA16 ILE 1072 HG13 0.03 -0.06 -0.17 -0.04 1.21 0.97 1gkgA16 ILE 1072 HG23 0.01 0.05 -0.21 -0.04 0.93 0.75 1gkgA16 ILE 1072 HD13 -0.46 -0.01 -0.11 -0.04 0.88 0.26 1gkgA16 TYR 1073 H -0.10 0.17 0.25 -0.55 8.29 8.06 1gkgA16 TYR 1073 HA 0.23 0.26 0.85 -0.75 4.56 5.14 1gkgA16 TYR 1073 HB2 -0.08 0.08 0.06 -0.04 3.06 3.08 1gkgA16 TYR 1073 HB3 0.07 0.02 -0.07 -0.04 2.98 2.96 1gkgA16 TYR 1073 HD2 -0.02 0.08 -0.39 -0.04 7.15 6.78 1gkgA16 TYR 1073 HE2 0.01 0.03 -0.07 -0.04 6.85 6.78 1gkgA16 CYS 1074 H -0.56 0.33 0.18 -0.55 8.50 7.90 1gkgA16 CYS 1074 HA -0.84 -0.00 0.39 -0.75 4.58 3.37 1gkgA16 CYS 1074 HB2 -0.59 -0.12 -0.07 -0.04 2.97 2.15 1gkgA16 CYS 1074 HB3 -0.54 0.16 -0.19 -0.04 2.97 2.35 1gkgA16 THR 1075 H -0.15 0.49 0.28 -0.55 8.28 8.36 1gkgA16 THR 1075 HA -0.18 0.01 0.57 -0.75 4.39 4.04 1gkgA16 THR 1075 HB 0.23 -0.01 -0.30 -0.04 4.32 4.20 1gkgA16 THR 1075 HG23 0.10 0.01 -0.25 -0.04 1.22 1.03 1gkgA16 SER 1076 H 0.37 0.02 0.13 -0.55 8.46 8.44 1gkgA16 SER 1076 HA 0.11 0.04 0.61 -0.75 4.49 4.50 1gkgA16 SER 1076 HB2 0.03 -0.01 -0.00 -0.04 3.95 3.92 1gkgA16 SER 1076 HB3 0.01 0.04 0.06 -0.04 3.93 4.00 1gkgA16 ASN 1077 H 0.04 -0.13 0.20 -0.55 8.53 8.11 1gkgA16 ASN 1077 HA 0.04 0.07 0.51 -0.75 4.76 4.63 1gkgA16 ASN 1077 HB2 0.04 -0.08 0.05 -0.04 2.88 2.85 1gkgA16 ASN 1077 HB3 0.05 0.20 -0.08 -0.04 2.79 2.92 1gkgA16 ASN 1077 HD21 0.05 -0.10 -0.06 -0.04 7.03 6.88 1gkgA16 ASN 1077 HD22 0.04 0.03 0.03 -0.04 7.74 7.80 1gkgA16 ASP 1078 H 0.03 0.09 0.15 -0.55 8.40 8.12 1gkgA16 ASP 1078 HA 0.02 0.20 0.67 -0.75 4.63 4.76 1gkgA16 ASP 1078 HB2 0.02 0.11 0.07 -0.04 2.71 2.88 1gkgA16 ASP 1078 HB3 0.02 -0.29 0.19 -0.04 2.70 2.58 1gkgA16 ASP 1079 H 0.01 -0.10 0.06 -0.55 8.40 7.82 1gkgA16 ASP 1079 HA -0.00 0.28 0.56 -0.75 4.63 4.71 1gkgA16 ASP 1079 HB2 -0.00 -0.08 0.12 -0.04 2.71 2.70 1gkgA16 ASP 1079 HB3 -0.01 -0.01 0.21 -0.04 2.70 2.85 1gkgA16 GLN 1080 H -0.02 0.17 0.13 -0.55 8.47 8.21 1gkgA16 GLN 1080 HA -0.05 0.13 0.37 -0.75 4.36 4.05 1gkgA16 GLN 1080 HB2 -0.05 0.09 0.04 -0.04 2.15 2.19 1gkgA16 GLN 1080 HB3 -0.04 0.01 0.12 -0.04 2.02 2.07 1gkgA16 GLN 1080 HG2 -0.02 -0.09 0.12 -0.04 2.40 2.37 1gkgA16 GLN 1080 HG3 -0.02 0.06 -0.09 -0.04 2.39 2.30 1gkgA16 GLN 1080 HE21 -0.02 -0.03 0.04 -0.04 6.97 6.92 1gkgA16 GLN 1080 HE22 -0.02 0.02 0.01 -0.04 7.69 7.66 1gkgA16 VAL 1081 H -0.01 -0.06 -0.21 -0.55 8.24 7.41 1gkgA16 VAL 1081 HA -0.01 0.18 0.44 -0.75 4.13 3.98 1gkgA16 VAL 1081 HB 0.01 -0.10 0.02 -0.04 2.12 2.01 1gkgA16 VAL 1081 HG13 0.02 0.01 0.02 -0.04 0.97 0.97 1gkgA16 VAL 1081 HG23 0.00 -0.01 0.06 -0.04 0.95 0.95 1gkgA16 GLY 1082 H 0.00 -0.19 -0.21 -0.55 8.43 7.49 1gkgA16 GLY 1082 HA2 0.03 0.24 0.33 -0.51 4.01 4.11 1gkgA16 GLY 1082 HA3 0.03 -0.32 0.43 -0.51 4.01 3.64 1gkgA16 ILE 1083 H 0.03 0.48 -0.76 -0.55 8.25 7.44 1gkgA16 ILE 1083 HA 0.08 -0.06 0.23 -0.75 4.18 3.68 1gkgA16 ILE 1083 HB 0.17 -0.14 0.11 -0.04 1.89 1.98 1gkgA16 ILE 1083 HG12 0.06 -0.08 -0.53 -0.04 1.49 0.90 1gkgA16 ILE 1083 HG13 0.11 0.45 -0.09 -0.04 1.21 1.64 1gkgA16 ILE 1083 HG23 0.05 -0.02 -0.12 -0.04 0.93 0.80 1gkgA16 ILE 1083 HD13 0.05 -0.04 -0.09 -0.04 0.88 0.76 1gkgA16 TRP 1084 H 0.39 -0.01 0.04 -0.55 7.97 7.85 1gkgA16 TRP 1084 HA -0.03 0.00 0.62 -0.75 4.62 4.46 1gkgA16 TRP 1084 HB2 -0.07 0.01 -0.01 -0.04 3.23 3.12 1gkgA16 TRP 1084 HB3 -0.09 -0.21 0.06 -0.04 3.23 2.95 1gkgA16 TRP 1084 HD1 -0.13 -0.07 -0.15 -0.04 7.22 6.83 1gkgA16 TRP 1084 HE1 -0.49 0.45 -0.52 -0.04 10.20 9.60 1gkgA16 TRP 1084 HE3 -0.05 -0.10 -0.35 -0.04 7.59 7.04 1gkgA16 TRP 1084 HZ2 -0.57 0.07 -0.26 -0.04 7.44 6.63 1gkgA16 TRP 1084 HZ3 0.03 0.04 -0.32 -0.04 7.13 6.84 1gkgA16 TRP 1084 HH2 0.12 -0.05 -0.37 -0.04 7.19 6.85 1gkgA16 SER 1085 H 0.18 -0.00 0.16 -0.55 8.46 8.26 1gkgA16 SER 1085 HA -0.01 0.17 0.48 -0.75 4.49 4.38 1gkgA16 SER 1085 HB2 -0.24 0.04 0.07 -0.04 3.95 3.78 1gkgA16 SER 1085 HB3 -0.70 0.06 0.20 -0.04 3.93 3.45 1gkgA16 GLY 1086 H -0.00 0.01 0.02 -0.55 8.43 7.91 1gkgA16 GLY 1086 HA2 -0.01 0.09 0.33 -0.51 4.01 3.91 1gkgA16 GLY 1086 HA3 0.01 0.10 0.35 -0.51 4.01 3.96 1gkgA16 PRO 1087 HA -0.08 0.00 0.44 -0.51 4.44 4.29 1gkgA16 PRO 1087 HB2 -0.04 0.04 -0.00 -0.04 2.28 2.23 1gkgA16 PRO 1087 HB3 -0.06 0.13 0.07 -0.04 2.02 2.12 1gkgA16 PRO 1087 HG2 -0.02 0.04 0.07 -0.04 2.03 2.08 1gkgA16 PRO 1087 HG3 -0.03 -0.00 0.05 -0.04 2.03 2.01 1gkgA16 PRO 1087 HD2 -0.01 0.13 0.18 -0.04 3.68 3.94 1gkgA16 PRO 1087 HD3 0.01 0.10 0.12 -0.04 3.65 3.84 1gkgA16 ALA 1088 H -0.14 0.13 0.18 -0.55 8.40 8.02 1gkgA16 ALA 1088 HA -0.07 0.05 0.49 -0.75 4.34 4.06 1gkgA16 ALA 1088 HB3 -0.07 -0.00 -0.01 -0.04 1.41 1.29 1gkgA16 PRO 1089 HA -0.15 0.36 0.56 -0.51 4.44 4.71 1gkgA16 PRO 1089 HB2 -0.54 -0.14 -0.09 -0.04 2.28 1.47 1gkgA16 PRO 1089 HB3 -0.30 0.23 -0.03 -0.04 2.02 1.88 1gkgA16 PRO 1089 HG2 -0.78 -0.07 0.05 -0.04 2.03 1.18 1gkgA16 PRO 1089 HG3 -0.60 0.13 0.12 -0.04 2.03 1.64 1gkgA16 PRO 1089 HD2 -0.21 -0.26 0.34 -0.04 3.68 3.51 1gkgA16 PRO 1089 HD3 -0.18 0.16 0.25 -0.04 3.65 3.84 1gkgA16 GLN 1090 H -0.09 0.38 0.34 -0.55 8.47 8.55 1gkgA16 GLN 1090 HA -0.06 0.13 0.75 -0.75 4.36 4.43 1gkgA16 GLN 1090 HB2 -0.05 0.16 -0.14 -0.04 2.15 2.09 1gkgA16 GLN 1090 HB3 -0.03 -0.07 0.05 -0.04 2.02 1.92 1gkgA16 GLN 1090 HG2 0.00 0.09 -0.19 -0.04 2.40 2.27 1gkgA16 GLN 1090 HG3 -0.01 0.08 0.14 -0.04 2.39 2.56 1gkgA16 GLN 1090 HE21 -0.01 -0.06 -0.02 -0.04 6.97 6.84 1gkgA16 GLN 1090 HE22 -0.02 0.07 -0.02 -0.04 7.69 7.68 1gkgA16 CYS 1091 H 0.02 0.29 0.20 -0.55 8.50 8.46 1gkgA16 CYS 1091 HA 0.06 0.25 0.69 -0.75 4.58 4.82 1gkgA16 CYS 1091 HB2 0.07 -0.11 -0.04 -0.04 2.97 2.86 1gkgA16 CYS 1091 HB3 0.13 0.10 0.03 -0.04 2.97 3.19 1gkgA16 ILE 1092 H 0.07 0.63 0.19 -0.55 8.25 8.59 1gkgA16 ILE 1092 HA 0.02 0.19 0.51 -0.75 4.18 4.15 1gkgA16 ILE 1092 HB -0.02 -0.01 0.04 -0.04 1.89 1.87 1gkgA16 ILE 1092 HG12 0.01 0.15 -0.06 -0.04 1.49 1.55 1gkgA16 ILE 1092 HG13 -0.00 -0.06 0.04 -0.04 1.21 1.15 1gkgA16 ILE 1092 HG23 0.01 0.08 -0.18 -0.04 0.93 0.80 1gkgA16 ILE 1092 HD13 -0.01 -0.00 -0.05 -0.04 0.88 0.78