============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 11 1.040 19.388 -7.934 2.439 -99.200 -91.000 TRP6 11 1.020 20.768 -9.514 1.281 -99.200 -91.000 TRP 12 1.040 19.175 -0.430 1.435 -99.200 -91.000 TRP6 12 1.020 19.838 0.245 -0.771 -99.200 -91.000 TRP 32 1.040 51.503 -0.952 -3.989 -99.200 -91.000 TRP6 32 1.020 50.747 -2.517 -2.334 -99.200 -91.000 PHE 36 1.000 49.951 10.490 -3.775 -99.200 -91.000 PHE 37 1.000 50.335 2.700 -0.846 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k1aA12 GLY 957 HA2 0.01 -0.07 0.15 -0.51 4.01 3.59 2k1aA12 GLY 957 HA3 0.01 -0.00 0.12 -0.51 4.01 3.63 2k1aA12 ALA 958 H 0.01 0.06 0.07 -0.55 8.40 7.99 2k1aA12 ALA 958 HA 0.01 0.01 0.49 -0.75 4.34 4.09 2k1aA12 ALA 958 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 2k1aA12 LEU 959 H 0.01 0.09 0.20 -0.55 8.37 8.12 2k1aA12 LEU 959 HA 0.01 0.11 0.36 -0.75 4.35 4.07 2k1aA12 LEU 959 HB2 0.01 -0.09 0.14 -0.04 1.64 1.66 2k1aA12 LEU 959 HB3 0.01 -0.01 0.01 -0.04 1.64 1.61 2k1aA12 LEU 959 HG 0.01 0.06 0.13 -0.04 1.64 1.79 2k1aA12 LEU 959 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 2k1aA12 LEU 959 HD23 0.01 0.02 0.02 -0.04 0.89 0.89 2k1aA12 GLU 960 H 0.01 -0.04 -0.13 -0.55 8.60 7.89 2k1aA12 GLU 960 HA 0.01 -0.02 0.37 -0.75 4.29 3.90 2k1aA12 GLU 960 HB2 0.02 0.09 -0.02 -0.04 2.09 2.13 2k1aA12 GLU 960 HB3 0.01 -0.03 0.07 -0.04 1.99 2.00 2k1aA12 GLU 960 HG2 0.01 -0.14 -0.02 -0.04 2.34 2.15 2k1aA12 GLU 960 HG3 0.02 0.07 -0.20 -0.04 2.34 2.18 2k1aA12 GLU 961 H 0.02 0.03 0.16 -0.55 8.60 8.27 2k1aA12 GLU 961 HA 0.02 0.13 0.51 -0.75 4.29 4.21 2k1aA12 GLU 961 HB2 0.02 -0.02 0.11 -0.04 2.09 2.16 2k1aA12 GLU 961 HB3 0.03 -0.11 0.06 -0.04 1.99 1.93 2k1aA12 GLU 961 HG2 0.02 0.06 0.06 -0.04 2.34 2.44 2k1aA12 GLU 961 HG3 0.02 0.03 0.11 -0.04 2.34 2.45 2k1aA12 ARG 962 H 0.03 0.13 0.19 -0.55 8.46 8.27 2k1aA12 ARG 962 HA 0.04 0.09 0.46 -0.75 4.34 4.18 2k1aA12 ARG 962 HB2 0.04 -0.08 0.17 -0.04 1.90 2.00 2k1aA12 ARG 962 HB3 0.05 0.05 0.08 -0.04 1.80 1.94 2k1aA12 ARG 962 HG2 0.03 0.01 0.05 -0.04 1.67 1.71 2k1aA12 ARG 962 HG3 0.03 0.06 0.10 -0.04 1.67 1.81 2k1aA12 ARG 962 HD2 0.03 -0.02 0.06 -0.04 3.22 3.25 2k1aA12 ARG 962 HD3 0.03 -0.01 0.04 -0.04 3.22 3.24 2k1aA12 ALA 963 H 0.05 -0.03 -0.05 -0.55 8.40 7.82 2k1aA12 ALA 963 HA 0.08 0.01 0.28 -0.75 4.34 3.97 2k1aA12 ALA 963 HB3 0.09 0.00 -0.11 -0.04 1.41 1.35 2k1aA12 ILE 964 H 0.19 0.10 0.06 -0.55 8.25 8.06 2k1aA12 ILE 964 HA 0.20 0.25 0.91 -0.75 4.18 4.79 2k1aA12 ILE 964 HB 0.33 -0.12 0.24 -0.04 1.89 2.29 2k1aA12 ILE 964 HG12 0.15 0.01 -0.02 -0.04 1.49 1.59 2k1aA12 ILE 964 HG13 0.31 0.00 0.08 -0.04 1.21 1.57 2k1aA12 ILE 964 HG23 0.16 0.03 -0.12 -0.04 0.93 0.96 2k1aA12 ILE 964 HD13 0.01 0.01 0.03 -0.04 0.88 0.89 2k1aA12 PRO 965 HA 0.35 0.08 0.44 -0.51 4.44 4.80 2k1aA12 PRO 965 HB2 0.10 0.04 -0.01 -0.04 2.28 2.37 2k1aA12 PRO 965 HB3 0.11 0.05 0.09 -0.04 2.02 2.23 2k1aA12 PRO 965 HG2 0.08 0.01 0.03 -0.04 2.03 2.12 2k1aA12 PRO 965 HG3 0.08 0.14 0.03 -0.04 2.03 2.23 2k1aA12 PRO 965 HD2 0.12 0.30 -0.05 -0.04 3.68 4.01 2k1aA12 PRO 965 HD3 0.13 0.08 -0.10 -0.04 3.65 3.73 2k1aA12 ILE 966 H 0.12 0.19 -0.28 -0.55 8.25 7.73 2k1aA12 ILE 966 HA -0.01 0.11 0.45 -0.75 4.18 3.98 2k1aA12 ILE 966 HB -0.17 -0.02 0.07 -0.04 1.89 1.73 2k1aA12 ILE 966 HG12 0.03 0.00 0.07 -0.04 1.49 1.55 2k1aA12 ILE 966 HG13 -0.05 0.07 0.04 -0.04 1.21 1.22 2k1aA12 ILE 966 HG23 -0.27 0.02 -0.06 -0.04 0.93 0.58 2k1aA12 ILE 966 HD13 -0.02 0.01 -0.02 -0.04 0.88 0.81 2k1aA12 TRP 967 H 0.18 0.20 -0.12 -0.55 7.97 7.68 2k1aA12 TRP 967 HA -0.10 0.08 0.41 -0.75 4.62 4.25 2k1aA12 TRP 967 HB2 -0.30 0.12 0.13 -0.04 3.23 3.14 2k1aA12 TRP 967 HB3 -0.39 0.03 0.02 -0.04 3.23 2.85 2k1aA12 TRP 967 HD1 -0.06 -0.02 0.07 -0.04 7.22 7.18 2k1aA12 TRP 967 HE1 -0.04 0.04 0.01 -0.04 10.20 10.17 2k1aA12 TRP 967 HE3 -0.15 -0.03 0.04 -0.04 7.59 7.41 2k1aA12 TRP 967 HZ2 -0.04 0.02 -0.00 -0.04 7.44 7.38 2k1aA12 TRP 967 HZ3 -0.07 0.01 -0.00 -0.04 7.13 7.03 2k1aA12 TRP 967 HH2 -0.05 0.02 -0.00 -0.04 7.19 7.12 2k1aA12 TRP 968 H 0.25 0.23 -0.34 -0.55 7.97 7.56 2k1aA12 TRP 968 HA 0.11 0.07 0.48 -0.75 4.62 4.53 2k1aA12 TRP 968 HB2 0.07 0.09 0.14 -0.04 3.23 3.49 2k1aA12 TRP 968 HB3 0.05 0.01 0.03 -0.04 3.23 3.29 2k1aA12 TRP 968 HD1 0.09 0.09 -0.00 -0.04 7.22 7.35 2k1aA12 TRP 968 HE1 0.04 -0.02 -0.01 -0.04 10.20 10.18 2k1aA12 TRP 968 HE3 0.05 -0.03 0.05 -0.04 7.59 7.62 2k1aA12 TRP 968 HZ2 0.01 0.01 -0.01 -0.04 7.44 7.41 2k1aA12 TRP 968 HZ3 0.03 0.01 -0.01 -0.04 7.13 7.13 2k1aA12 TRP 968 HH2 0.01 0.02 -0.01 -0.04 7.19 7.17 2k1aA12 VAL 969 H 0.19 0.40 -0.20 -0.55 8.24 8.09 2k1aA12 VAL 969 HA 0.12 0.05 0.48 -0.75 4.13 4.02 2k1aA12 VAL 969 HB 0.03 0.11 0.24 -0.04 2.12 2.45 2k1aA12 VAL 969 HG13 0.02 -0.01 -0.04 -0.04 0.97 0.89 2k1aA12 VAL 969 HG23 0.08 -0.02 0.04 -0.04 0.95 1.01 2k1aA12 LEU 970 H 0.00 0.57 -0.08 -0.55 8.37 8.32 2k1aA12 LEU 970 HA -0.02 0.04 0.45 -0.75 4.35 4.06 2k1aA12 LEU 970 HB2 -0.18 0.03 0.11 -0.04 1.64 1.56 2k1aA12 LEU 970 HB3 -0.10 0.07 0.15 -0.04 1.64 1.72 2k1aA12 LEU 970 HG -0.03 -0.02 -0.16 -0.04 1.64 1.39 2k1aA12 LEU 970 HD13 -0.07 -0.01 0.05 -0.04 0.93 0.86 2k1aA12 LEU 970 HD23 -0.22 0.00 -0.01 -0.04 0.89 0.61 2k1aA12 VAL 971 H 0.07 0.57 -0.17 -0.55 8.24 8.16 2k1aA12 VAL 971 HA 0.05 0.02 0.45 -0.75 4.13 3.90 2k1aA12 VAL 971 HB 0.12 0.05 0.22 -0.04 2.12 2.46 2k1aA12 VAL 971 HG13 0.09 -0.02 -0.06 -0.04 0.97 0.94 2k1aA12 VAL 971 HG23 -0.06 -0.04 0.04 -0.04 0.95 0.86 2k1aA12 GLY 972 H 0.15 0.61 -0.15 -0.55 8.43 8.49 2k1aA12 GLY 972 HA2 0.11 0.01 0.42 -0.51 4.01 4.03 2k1aA12 GLY 972 HA3 0.11 0.11 0.33 -0.51 4.01 4.05 2k1aA12 VAL 973 H 0.06 0.49 -0.24 -0.55 8.24 8.00 2k1aA12 VAL 973 HA 0.03 0.03 0.47 -0.75 4.13 3.91 2k1aA12 VAL 973 HB 0.02 0.11 0.21 -0.04 2.12 2.41 2k1aA12 VAL 973 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.88 2k1aA12 VAL 973 HG23 0.02 -0.02 0.05 -0.04 0.95 0.96 2k1aA12 LEU 974 H 0.03 0.60 -0.04 -0.55 8.37 8.41 2k1aA12 LEU 974 HA 0.02 0.03 0.46 -0.75 4.35 4.10 2k1aA12 LEU 974 HB2 0.03 0.14 0.22 -0.04 1.64 1.99 2k1aA12 LEU 974 HB3 0.03 -0.03 0.00 -0.04 1.64 1.60 2k1aA12 LEU 974 HG 0.02 -0.01 0.03 -0.04 1.64 1.63 2k1aA12 LEU 974 HD13 0.02 -0.01 0.04 -0.04 0.93 0.93 2k1aA12 LEU 974 HD23 0.00 0.05 0.04 -0.04 0.89 0.94 2k1aA12 GLY 975 H 0.05 0.61 -0.20 -0.55 8.43 8.35 2k1aA12 GLY 975 HA2 0.04 0.01 0.47 -0.51 4.01 4.02 2k1aA12 GLY 975 HA3 0.06 0.10 0.33 -0.51 4.01 3.99 2k1aA12 GLY 976 H 0.05 0.70 -0.09 -0.55 8.43 8.54 2k1aA12 GLY 976 HA2 0.04 -0.01 0.44 -0.51 4.01 3.97 2k1aA12 GLY 976 HA3 0.04 0.10 0.37 -0.51 4.01 4.00 2k1aA12 LEU 977 H 0.03 0.55 -0.33 -0.55 8.37 8.07 2k1aA12 LEU 977 HA 0.03 -0.01 0.44 -0.75 4.35 4.07 2k1aA12 LEU 977 HB2 0.03 0.06 0.13 -0.04 1.64 1.82 2k1aA12 LEU 977 HB3 0.03 0.16 0.20 -0.04 1.64 1.98 2k1aA12 LEU 977 HG 0.03 -0.03 -0.14 -0.04 1.64 1.46 2k1aA12 LEU 977 HD13 0.03 -0.02 0.05 -0.04 0.93 0.95 2k1aA12 LEU 977 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.86 2k1aA12 LEU 978 H 0.03 0.56 -0.13 -0.55 8.37 8.29 2k1aA12 LEU 978 HA 0.04 -0.00 0.45 -0.75 4.35 4.08 2k1aA12 LEU 978 HB2 0.03 0.04 0.16 -0.04 1.64 1.84 2k1aA12 LEU 978 HB3 0.03 0.13 0.23 -0.04 1.64 1.99 2k1aA12 LEU 978 HG 0.03 -0.03 -0.16 -0.04 1.64 1.44 2k1aA12 LEU 978 HD13 0.03 -0.02 0.06 -0.04 0.93 0.96 2k1aA12 LEU 978 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 2k1aA12 LEU 979 H 0.04 0.67 -0.09 -0.55 8.37 8.44 2k1aA12 LEU 979 HA 0.04 -0.00 0.44 -0.75 4.35 4.07 2k1aA12 LEU 979 HB2 0.04 0.13 0.20 -0.04 1.64 1.96 2k1aA12 LEU 979 HB3 0.03 -0.05 0.03 -0.04 1.64 1.62 2k1aA12 LEU 979 HG 0.04 0.17 0.09 -0.04 1.64 1.89 2k1aA12 LEU 979 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.87 2k1aA12 LEU 979 HD23 0.03 -0.02 0.02 -0.04 0.89 0.88 2k1aA12 LEU 980 H 0.04 0.65 -0.09 -0.55 8.37 8.43 2k1aA12 LEU 980 HA 0.05 0.00 0.44 -0.75 4.35 4.09 2k1aA12 LEU 980 HB2 0.04 0.14 0.21 -0.04 1.64 1.99 2k1aA12 LEU 980 HB3 0.05 -0.04 0.00 -0.04 1.64 1.62 2k1aA12 LEU 980 HG 0.04 -0.04 0.06 -0.04 1.64 1.65 2k1aA12 LEU 980 HD13 0.03 -0.03 0.03 -0.04 0.93 0.93 2k1aA12 LEU 980 HD23 0.03 -0.01 -0.00 -0.04 0.89 0.87 2k1aA12 THR 981 H 0.05 0.57 -0.22 -0.55 8.28 8.14 2k1aA12 THR 981 HA 0.09 0.00 0.44 -0.75 4.39 4.16 2k1aA12 THR 981 HB 0.05 0.10 0.17 -0.04 4.32 4.60 2k1aA12 THR 981 HG23 0.06 -0.03 0.02 -0.04 1.22 1.22 2k1aA12 ILE 982 H 0.06 0.64 -0.06 -0.55 8.25 8.33 2k1aA12 ILE 982 HA 0.06 0.01 0.46 -0.75 4.18 3.96 2k1aA12 ILE 982 HB 0.04 0.10 0.20 -0.04 1.89 2.20 2k1aA12 ILE 982 HG12 0.04 -0.05 0.05 -0.04 1.49 1.48 2k1aA12 ILE 982 HG13 0.04 0.15 0.13 -0.04 1.21 1.49 2k1aA12 ILE 982 HG23 0.04 -0.02 -0.05 -0.04 0.93 0.86 2k1aA12 ILE 982 HD13 0.03 -0.02 -0.03 -0.04 0.88 0.81 2k1aA12 LEU 983 H 0.07 0.64 -0.07 -0.55 8.37 8.45 2k1aA12 LEU 983 HA 0.07 0.01 0.45 -0.75 4.35 4.13 2k1aA12 LEU 983 HB2 0.06 0.14 0.18 -0.04 1.64 1.98 2k1aA12 LEU 983 HB3 0.06 -0.02 -0.01 -0.04 1.64 1.63 2k1aA12 LEU 983 HG 0.03 -0.03 0.05 -0.04 1.64 1.64 2k1aA12 LEU 983 HD13 0.03 0.06 0.03 -0.04 0.93 1.01 2k1aA12 LEU 983 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 2k1aA12 VAL 984 H 0.12 0.56 -0.20 -0.55 8.24 8.18 2k1aA12 VAL 984 HA 0.29 0.04 0.45 -0.75 4.13 4.15 2k1aA12 VAL 984 HB 0.17 0.10 0.23 -0.04 2.12 2.58 2k1aA12 VAL 984 HG13 0.22 -0.02 -0.07 -0.04 0.97 1.06 2k1aA12 VAL 984 HG23 0.13 -0.04 0.03 -0.04 0.95 1.04 2k1aA12 LEU 985 H 0.18 0.74 0.01 -0.55 8.37 8.75 2k1aA12 LEU 985 HA 0.33 0.03 0.45 -0.75 4.35 4.41 2k1aA12 LEU 985 HB2 0.10 0.09 0.19 -0.04 1.64 1.98 2k1aA12 LEU 985 HB3 0.08 -0.05 0.03 -0.04 1.64 1.65 2k1aA12 LEU 985 HG 0.15 0.10 0.14 -0.04 1.64 1.98 2k1aA12 LEU 985 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.87 2k1aA12 LEU 985 HD23 0.08 -0.02 0.02 -0.04 0.89 0.93 2k1aA12 ALA 986 H 0.14 0.73 -0.15 -0.55 8.40 8.57 2k1aA12 ALA 986 HA 0.10 0.01 0.46 -0.75 4.34 4.16 2k1aA12 ALA 986 HB3 0.07 0.02 0.14 -0.04 1.41 1.60 2k1aA12 MET 987 H 0.21 0.59 -0.25 -0.55 8.47 8.47 2k1aA12 MET 987 HA 0.18 -0.02 0.40 -0.75 4.52 4.33 2k1aA12 MET 987 HB2 0.37 0.18 0.25 -0.04 2.15 2.91 2k1aA12 MET 987 HB3 0.28 -0.08 -0.03 -0.04 2.03 2.16 2k1aA12 MET 987 HG2 0.11 -0.08 0.05 -0.04 2.63 2.67 2k1aA12 MET 987 HG3 0.09 -0.02 0.12 -0.04 2.56 2.70 2k1aA12 MET 987 HE3 -0.04 -0.01 -0.05 -0.04 2.10 1.96 2k1aA12 TRP 988 H 0.42 0.32 -0.60 -0.55 7.97 7.57 2k1aA12 TRP 988 HA 0.13 -0.02 0.50 -0.75 4.62 4.47 2k1aA12 TRP 988 HB2 -0.12 0.18 0.19 -0.04 3.23 3.44 2k1aA12 TRP 988 HB3 -0.05 0.09 0.10 -0.04 3.23 3.32 2k1aA12 TRP 988 HD1 -0.07 -0.02 0.14 -0.04 7.22 7.23 2k1aA12 TRP 988 HE1 -0.14 -0.01 0.01 -0.04 10.20 10.01 2k1aA12 TRP 988 HE3 -0.21 0.01 -0.08 -0.04 7.59 7.26 2k1aA12 TRP 988 HZ2 -0.15 -0.01 -0.01 -0.04 7.44 7.23 2k1aA12 TRP 988 HZ3 -0.13 -0.02 -0.03 -0.04 7.13 6.90 2k1aA12 TRP 988 HH2 -0.12 -0.02 -0.01 -0.04 7.19 7.00 2k1aA12 LYS 989 H 0.26 0.50 -0.12 -0.55 8.42 8.51 2k1aA12 LYS 989 HA 0.10 0.03 0.49 -0.75 4.32 4.19 2k1aA12 LYS 989 HB2 0.10 0.09 0.27 -0.04 1.87 2.28 2k1aA12 LYS 989 HB3 0.07 -0.01 0.01 -0.04 1.79 1.82 2k1aA12 LYS 989 HG2 0.01 -0.01 0.05 -0.04 1.46 1.46 2k1aA12 LYS 989 HG3 0.02 -0.05 0.02 -0.04 1.46 1.42 2k1aA12 LYS 989 HD2 0.01 -0.04 0.02 -0.04 1.69 1.63 2k1aA12 LYS 989 HD3 0.03 0.01 -0.00 -0.04 1.68 1.68 2k1aA12 LYS 989 HE2 0.04 0.05 0.18 -0.04 2.99 3.23 2k1aA12 LYS 989 HE3 -0.01 -0.01 0.06 -0.04 2.99 3.00 2k1aA12 VAL 990 H 0.17 0.63 -0.07 -0.55 8.24 8.43 2k1aA12 VAL 990 HA 0.09 0.11 0.58 -0.75 4.13 4.16 2k1aA12 VAL 990 HB 0.04 -0.03 0.14 -0.04 2.12 2.23 2k1aA12 VAL 990 HG13 0.04 -0.04 -0.01 -0.04 0.97 0.92 2k1aA12 VAL 990 HG23 0.11 0.03 -0.01 -0.04 0.95 1.04 2k1aA12 GLY 991 H 0.26 0.19 -0.78 -0.55 8.43 7.55 2k1aA12 GLY 991 HA2 0.26 0.06 0.33 -0.51 4.01 4.15 2k1aA12 GLY 991 HA3 0.17 0.11 0.55 -0.51 4.01 4.33 2k1aA12 PHE 992 H 0.34 0.24 -0.18 -0.55 8.34 8.19 2k1aA12 PHE 992 HA 0.01 0.04 0.32 -0.75 4.62 4.23 2k1aA12 PHE 992 HB2 0.04 -0.02 0.15 -0.04 3.15 3.28 2k1aA12 PHE 992 HB3 -0.09 -0.01 -0.01 -0.04 3.06 2.91 2k1aA12 PHE 992 HD2 -0.06 0.01 0.02 -0.04 7.28 7.21 2k1aA12 PHE 992 HE2 -0.04 -0.02 0.01 -0.04 7.38 7.30 2k1aA12 PHE 992 HZ -0.03 -0.02 0.01 -0.04 7.32 7.24 2k1aA12 PHE 993 H 0.31 -0.00 -1.35 -0.55 8.34 6.74 2k1aA12 PHE 993 HA -0.17 0.10 0.51 -0.75 4.62 4.31 2k1aA12 PHE 993 HB2 -0.19 0.01 -0.01 -0.04 3.15 2.91 2k1aA12 PHE 993 HB3 -0.27 -0.04 0.05 -0.04 3.06 2.76 2k1aA12 PHE 993 HD2 -0.25 0.02 -0.27 -0.04 7.28 6.75 2k1aA12 PHE 993 HE2 -0.21 0.04 -0.03 -0.04 7.38 7.14 2k1aA12 PHE 993 HZ -0.22 -0.05 -0.02 -0.04 7.32 6.99 2k1aA12 LYS 994 H 0.03 0.46 -0.20 -0.55 8.42 8.16 2k1aA12 LYS 994 HA 0.03 -0.04 0.39 -0.75 4.32 3.94 2k1aA12 LYS 994 HB2 -0.03 -0.01 0.05 -0.04 1.87 1.84 2k1aA12 LYS 994 HB3 -0.01 -0.02 -0.08 -0.04 1.79 1.64 2k1aA12 LYS 994 HG2 0.05 -0.05 0.06 -0.04 1.46 1.48 2k1aA12 LYS 994 HG3 0.08 0.24 0.16 -0.04 1.46 1.91 2k1aA12 LYS 994 HD2 0.05 -0.00 0.00 -0.04 1.69 1.70 2k1aA12 LYS 994 HD3 0.03 -0.04 0.00 -0.04 1.68 1.64 2k1aA12 LYS 994 HE2 0.09 0.06 0.05 -0.04 2.99 3.15 2k1aA12 LYS 994 HE3 0.06 -0.03 0.01 -0.04 2.99 2.99 2k1aA12 ARG 995 H -0.01 0.11 0.18 -0.55 8.46 8.19 2k1aA12 ARG 995 HA -0.08 0.14 0.86 -0.75 4.34 4.50 2k1aA12 ARG 995 HB2 -0.01 -0.02 0.13 -0.04 1.90 1.95 2k1aA12 ARG 995 HB3 -0.03 -0.03 0.02 -0.04 1.80 1.71 2k1aA12 ARG 995 HG2 -0.06 0.01 -0.02 -0.04 1.67 1.56 2k1aA12 ARG 995 HG3 -0.02 0.20 -0.02 -0.04 1.67 1.80 2k1aA12 ARG 995 HD2 -0.00 -0.03 0.02 -0.04 3.22 3.17 2k1aA12 ARG 995 HD3 -0.02 -0.04 0.01 -0.04 3.22 3.13 2k1aA12 ASN 996 H -0.07 0.15 0.14 -0.55 8.53 8.20 2k1aA12 ASN 996 HA -0.04 0.01 0.33 -0.75 4.76 4.31 2k1aA12 ASN 996 HB2 -0.03 -0.07 -0.09 -0.04 2.88 2.65 2k1aA12 ASN 996 HB3 -0.02 0.18 0.06 -0.04 2.79 2.97 2k1aA12 ASN 996 HD21 -0.01 -0.00 0.03 -0.04 7.03 7.01 2k1aA12 ASN 996 HD22 -0.01 -0.03 0.02 -0.04 7.74 7.67 2k1aA12 ARG 997 H -0.06 0.02 -0.22 -0.55 8.46 7.64 2k1aA12 ARG 997 HA -0.02 0.08 0.19 -0.75 4.34 3.83 2k1aA12 ARG 997 HB2 -0.06 -0.06 0.01 -0.04 1.90 1.74 2k1aA12 ARG 997 HB3 -0.02 0.06 -0.07 -0.04 1.80 1.73 2k1aA12 ARG 997 HG2 -0.01 0.01 -0.03 -0.04 1.67 1.60 2k1aA12 ARG 997 HG3 -0.06 0.00 -0.20 -0.04 1.67 1.37 2k1aA12 ARG 997 HD2 -0.15 0.09 -0.03 -0.04 3.22 3.09 2k1aA12 ARG 997 HD3 -0.06 -0.04 -0.03 -0.04 3.22 3.05 2k1aA12 PRO 998 HA -0.01 0.15 0.25 -0.51 4.44 4.32 2k1aA12 PRO 998 HB2 0.00 0.00 0.07 -0.04 2.28 2.32 2k1aA12 PRO 998 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 2k1aA12 PRO 998 HG2 0.01 0.02 0.05 -0.04 2.03 2.06 2k1aA12 PRO 998 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 2k1aA12 PRO 998 HD2 0.00 0.07 0.13 -0.04 3.68 3.84 2k1aA12 PRO 998 HD3 0.00 0.16 0.13 -0.04 3.65 3.90