============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 29 0.840 22.905 18.015 -24.354 -99.200 -91.000 PHE 44 1.000 25.925 19.194 -1.401 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s1cX1 GLY 945 HA2 -0.00 -0.07 0.19 -0.51 4.01 3.62 1s1cX1 GLY 945 HA3 -0.00 -0.01 0.12 -0.51 4.01 3.61 1s1cX1 SER 946 H -0.00 0.07 0.11 -0.55 8.46 8.09 1s1cX1 SER 946 HA -0.00 0.16 0.57 -0.75 4.49 4.47 1s1cX1 SER 946 HB2 -0.00 -0.05 0.13 -0.04 3.95 3.99 1s1cX1 SER 946 HB3 -0.00 0.11 0.13 -0.04 3.93 4.13 1s1cX1 MET 947 H -0.00 0.20 0.22 -0.55 8.47 8.33 1s1cX1 MET 947 HA -0.00 0.15 0.45 -0.75 4.52 4.37 1s1cX1 MET 947 HB2 -0.00 0.10 0.16 -0.04 2.15 2.37 1s1cX1 MET 947 HB3 -0.00 -0.03 0.13 -0.04 2.03 2.09 1s1cX1 MET 947 HG2 -0.00 -0.08 -0.06 -0.04 2.63 2.45 1s1cX1 MET 947 HG3 -0.00 0.06 0.05 -0.04 2.56 2.63 1s1cX1 MET 947 HE3 0.00 0.02 0.02 -0.04 2.10 2.09 1s1cX1 LEU 948 H -0.00 0.11 -0.05 -0.55 8.37 7.88 1s1cX1 LEU 948 HA -0.00 0.10 0.38 -0.75 4.35 4.07 1s1cX1 LEU 948 HB2 -0.00 -0.01 0.13 -0.04 1.64 1.72 1s1cX1 LEU 948 HB3 -0.00 0.03 -0.01 -0.04 1.64 1.62 1s1cX1 LEU 948 HG -0.00 0.03 0.03 -0.04 1.64 1.66 1s1cX1 LEU 948 HD13 -0.00 0.02 -0.02 -0.04 0.93 0.89 1s1cX1 LEU 948 HD23 -0.00 0.00 -0.00 -0.04 0.89 0.85 1s1cX1 THR 949 H -0.00 0.09 -0.28 -0.55 8.28 7.54 1s1cX1 THR 949 HA -0.00 0.05 0.35 -0.75 4.39 4.03 1s1cX1 THR 949 HB -0.00 0.20 0.07 -0.04 4.32 4.55 1s1cX1 THR 949 HG23 -0.00 0.01 -0.13 -0.04 1.22 1.06 1s1cX1 LYS 950 H -0.00 0.28 -0.33 -0.55 8.42 7.82 1s1cX1 LYS 950 HA -0.00 0.04 0.48 -0.75 4.32 4.09 1s1cX1 LYS 950 HB2 -0.00 0.06 0.08 -0.04 1.87 1.97 1s1cX1 LYS 950 HB3 -0.00 0.10 0.15 -0.04 1.79 2.00 1s1cX1 LYS 950 HG2 -0.00 0.02 -0.03 -0.04 1.46 1.41 1s1cX1 LYS 950 HG3 -0.00 -0.06 -0.11 -0.04 1.46 1.24 1s1cX1 LYS 950 HD2 -0.00 -0.04 0.04 -0.04 1.69 1.64 1s1cX1 LYS 950 HD3 -0.00 0.04 -0.01 -0.04 1.68 1.67 1s1cX1 LYS 950 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1s1cX1 LYS 950 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1s1cX1 ASP 951 H -0.00 0.62 0.04 -0.55 8.40 8.51 1s1cX1 ASP 951 HA -0.00 0.01 0.39 -0.75 4.63 4.28 1s1cX1 ASP 951 HB2 -0.00 0.06 0.15 -0.04 2.71 2.88 1s1cX1 ASP 951 HB3 -0.00 -0.02 0.01 -0.04 2.70 2.65 1s1cX1 ILE 952 H -0.00 0.52 -0.27 -0.55 8.25 7.94 1s1cX1 ILE 952 HA -0.00 0.03 0.46 -0.75 4.18 3.91 1s1cX1 ILE 952 HB -0.00 0.14 0.15 -0.04 1.89 2.14 1s1cX1 ILE 952 HG12 -0.00 -0.03 0.02 -0.04 1.49 1.43 1s1cX1 ILE 952 HG13 -0.00 0.11 0.05 -0.04 1.21 1.33 1s1cX1 ILE 952 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.75 1s1cX1 ILE 952 HD13 -0.00 -0.03 -0.07 -0.04 0.88 0.74 1s1cX1 GLU 953 H -0.00 0.49 -0.04 -0.55 8.60 8.51 1s1cX1 GLU 953 HA -0.00 -0.00 0.42 -0.75 4.29 3.96 1s1cX1 ILE 954 H -0.00 0.69 -0.09 -0.55 8.25 8.30 1s1cX1 ILE 954 HA -0.00 0.00 0.40 -0.75 4.18 3.83 1s1cX1 ILE 954 HB -0.00 0.11 0.12 -0.04 1.89 2.08 1s1cX1 ILE 954 HG12 -0.00 -0.04 0.04 -0.04 1.49 1.45 1s1cX1 ILE 954 HG13 -0.00 0.06 0.05 -0.04 1.21 1.28 1s1cX1 ILE 954 HG23 -0.00 -0.02 -0.08 -0.04 0.93 0.79 1s1cX1 ILE 954 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.78 1s1cX1 LEU 955 H -0.00 0.44 -0.39 -0.55 8.37 7.87 1s1cX1 LEU 955 HA -0.00 0.01 0.62 -0.75 4.35 4.23 1s1cX1 LEU 955 HB2 -0.00 0.23 0.28 -0.04 1.64 2.10 1s1cX1 LEU 955 HB3 -0.00 -0.03 0.01 -0.04 1.64 1.58 1s1cX1 LEU 955 HG -0.00 -0.01 0.05 -0.04 1.64 1.64 1s1cX1 LEU 955 HD13 -0.00 -0.00 -0.00 -0.04 0.93 0.89 1s1cX1 LEU 955 HD23 -0.00 -0.03 0.06 -0.04 0.89 0.89 1s1cX1 ARG 956 H -0.00 0.58 0.04 -0.55 8.46 8.53 1s1cX1 ARG 956 HA -0.00 0.03 0.48 -0.75 4.34 4.09 1s1cX1 ARG 956 HB2 -0.00 0.12 0.13 -0.04 1.90 2.11 1s1cX1 ARG 956 HB3 -0.00 -0.04 0.08 -0.04 1.80 1.80 1s1cX1 ARG 956 HG2 -0.00 -0.04 0.03 -0.04 1.67 1.61 1s1cX1 ARG 956 HG3 -0.00 0.09 -0.01 -0.04 1.67 1.71 1s1cX1 ARG 956 HD2 -0.00 -0.00 -0.00 -0.04 3.22 3.17 1s1cX1 ARG 956 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.18 1s1cX1 ARG 957 H -0.00 0.29 -0.49 -0.55 8.46 7.71 1s1cX1 ARG 957 HA -0.00 0.10 0.65 -0.75 4.34 4.33 1s1cX1 ARG 957 HB2 -0.00 0.05 0.06 -0.04 1.90 1.97 1s1cX1 ARG 957 HB3 -0.00 0.13 0.15 -0.04 1.80 2.04 1s1cX1 ARG 957 HG2 -0.00 -0.02 -0.19 -0.04 1.67 1.41 1s1cX1 ARG 957 HG3 -0.00 -0.03 0.04 -0.04 1.67 1.63 1s1cX1 ARG 957 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.16 1s1cX1 ARG 957 HD3 -0.00 0.02 -0.00 -0.04 3.22 3.19 1s1cX1 GLU 958 H -0.00 0.49 0.03 -0.55 8.60 8.56 1s1cX1 GLU 958 HA -0.00 0.04 0.48 -0.75 4.29 4.06 1s1cX1 GLU 958 HB2 -0.00 0.09 0.26 -0.04 2.09 2.40 1s1cX1 GLU 958 HB3 -0.00 -0.02 0.01 -0.04 1.99 1.94 1s1cX1 GLU 958 HG2 -0.00 -0.03 0.06 -0.04 2.34 2.33 1s1cX1 GLU 958 HG3 -0.00 0.04 0.11 -0.04 2.34 2.45 1s1cX1 ASN 959 H -0.00 0.59 -0.06 -0.55 8.53 8.51 1s1cX1 ASN 959 HA -0.00 0.03 0.41 -0.75 4.76 4.44 1s1cX1 ASN 959 HB2 -0.00 0.11 0.11 -0.04 2.88 3.06 1s1cX1 ASN 959 HB3 -0.00 -0.02 0.01 -0.04 2.79 2.73 1s1cX1 ASN 959 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.98 1s1cX1 ASN 959 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.70 1s1cX1 GLU 960 H -0.00 0.16 -0.78 -0.55 8.60 7.43 1s1cX1 GLU 960 HA -0.00 0.04 0.53 -0.75 4.29 4.10 1s1cX1 GLU 960 HB2 -0.00 0.31 0.23 -0.04 2.09 2.59 1s1cX1 GLU 960 HB3 -0.00 0.12 0.27 -0.04 1.99 2.34 1s1cX1 GLU 960 HG2 -0.00 -0.05 -0.12 -0.04 2.34 2.13 1s1cX1 GLU 960 HG3 -0.00 -0.05 0.05 -0.04 2.34 2.30 1s1cX1 GLU 961 H -0.00 0.79 0.11 -0.55 8.60 8.95 1s1cX1 GLU 961 HA -0.00 0.02 0.46 -0.75 4.29 4.02 1s1cX1 GLU 961 HB2 -0.00 0.06 0.15 -0.04 2.09 2.25 1s1cX1 GLU 961 HB3 -0.00 -0.05 0.08 -0.04 1.99 1.98 1s1cX1 GLU 961 HG2 -0.00 -0.06 0.04 -0.04 2.34 2.28 1s1cX1 GLU 961 HG3 -0.00 0.44 0.16 -0.04 2.34 2.90 1s1cX1 LEU 962 H -0.00 0.48 -0.42 -0.55 8.37 7.88 1s1cX1 LEU 962 HA -0.01 0.04 0.41 -0.75 4.35 4.04 1s1cX1 LEU 962 HB2 -0.00 0.29 0.15 -0.04 1.64 2.04 1s1cX1 LEU 962 HB3 -0.01 0.12 0.03 -0.04 1.64 1.74 1s1cX1 LEU 962 HG -0.01 -0.02 0.02 -0.04 1.64 1.59 1s1cX1 LEU 962 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.85 1s1cX1 LEU 962 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 1s1cX1 THR 963 H -0.01 0.38 -0.34 -0.55 8.28 7.77 1s1cX1 THR 963 HA -0.01 0.03 0.44 -0.75 4.39 4.09 1s1cX1 THR 963 HB -0.01 0.22 0.16 -0.04 4.32 4.66 1s1cX1 THR 963 HG23 -0.01 -0.03 0.05 -0.04 1.22 1.18 1s1cX1 GLU 964 H -0.01 0.35 -0.58 -0.55 8.60 7.81 1s1cX1 GLU 964 HA -0.00 0.04 0.71 -0.75 4.29 4.28 1s1cX1 GLU 964 HB2 -0.00 0.10 0.12 -0.04 2.09 2.26 1s1cX1 GLU 964 HB3 -0.00 0.12 0.04 -0.04 1.99 2.11 1s1cX1 GLU 964 HG2 0.00 -0.04 0.10 -0.04 2.34 2.36 1s1cX1 GLU 964 HG3 -0.00 -0.03 0.08 -0.04 2.34 2.36 1s1cX1 LYS 965 H -0.01 0.34 -0.42 -0.55 8.42 7.77 1s1cX1 LYS 965 HA -0.00 0.10 0.60 -0.75 4.32 4.26 1s1cX1 LYS 965 HB2 -0.00 0.08 0.10 -0.04 1.87 2.01 1s1cX1 LYS 965 HB3 -0.01 0.11 0.15 -0.04 1.79 2.01 1s1cX1 LYS 965 HG2 -0.00 -0.03 0.19 -0.04 1.46 1.57 1s1cX1 LYS 965 HG3 0.00 -0.01 0.08 -0.04 1.46 1.49 1s1cX1 LYS 965 HD2 0.00 0.00 0.01 -0.04 1.69 1.66 1s1cX1 LYS 965 HD3 -0.00 0.00 0.04 -0.04 1.68 1.68 1s1cX1 LYS 965 HE2 0.01 -0.01 0.04 -0.04 2.99 2.99 1s1cX1 LYS 965 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 1s1cX1 MET 966 H -0.01 0.02 -0.81 -0.55 8.47 7.12 1s1cX1 MET 966 HA -0.05 0.21 0.88 -0.75 4.52 4.80 1s1cX1 MET 966 HB2 -0.02 0.10 0.17 -0.04 2.15 2.36 1s1cX1 MET 966 HB3 -0.04 -0.03 0.02 -0.04 2.03 1.94 1s1cX1 MET 966 HG2 -0.03 0.02 -0.07 -0.04 2.63 2.51 1s1cX1 MET 966 HG3 -0.02 0.42 -0.03 -0.04 2.56 2.89 1s1cX1 MET 966 HE3 -0.02 0.00 0.03 -0.04 2.10 2.07 1s1cX1 LYS 967 H -0.02 0.50 0.15 -0.55 8.42 8.51 1s1cX1 LYS 967 HA -0.02 0.07 0.49 -0.75 4.32 4.10 1s1cX1 LYS 967 HB2 -0.01 0.07 0.23 -0.04 1.87 2.13 1s1cX1 LYS 967 HB3 -0.00 0.01 0.05 -0.04 1.79 1.81 1s1cX1 LYS 967 HG2 -0.01 -0.03 0.11 -0.04 1.46 1.49 1s1cX1 LYS 967 HG3 -0.01 0.11 0.16 -0.04 1.46 1.68 1s1cX1 LYS 967 HD2 -0.00 0.03 0.06 -0.04 1.69 1.74 1s1cX1 LYS 967 HD3 -0.00 -0.02 0.05 -0.04 1.68 1.66 1s1cX1 LYS 967 HE2 -0.01 -0.02 0.04 -0.04 2.99 2.96 1s1cX1 LYS 967 HE3 -0.01 0.02 0.04 -0.04 2.99 3.01 1s1cX1 LYS 968 H -0.01 0.30 -0.30 -0.55 8.42 7.85 1s1cX1 LYS 968 HA 0.01 0.11 0.71 -0.75 4.32 4.40 1s1cX1 LYS 968 HB2 0.01 0.23 0.10 -0.04 1.87 2.17 1s1cX1 LYS 968 HB3 0.01 -0.02 0.15 -0.04 1.79 1.90 1s1cX1 LYS 968 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.39 1s1cX1 LYS 968 HG3 0.00 -0.08 0.00 -0.04 1.46 1.35 1s1cX1 LYS 968 HD2 0.01 -0.02 0.03 -0.04 1.69 1.66 1s1cX1 LYS 968 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 1s1cX1 LYS 968 HE2 0.00 0.08 0.15 -0.04 2.99 3.17 1s1cX1 LYS 968 HE3 0.00 0.01 0.05 -0.04 2.99 3.02 1s1cX1 ALA 969 H -0.01 0.33 -0.74 -0.55 8.40 7.42 1s1cX1 ALA 969 HA 0.04 0.16 0.69 -0.75 4.34 4.46 1s1cX1 ALA 969 HB3 -0.05 0.10 -0.02 -0.04 1.41 1.40 1s1cX1 GLU 970 H -0.04 0.59 0.10 -0.55 8.60 8.70 1s1cX1 GLU 970 HA -0.07 0.06 0.48 -0.75 4.29 4.01 1s1cX1 GLU 970 HB2 -0.02 0.00 -0.01 -0.04 2.09 2.02 1s1cX1 GLU 970 HB3 -0.07 0.02 0.10 -0.04 1.99 2.00 1s1cX1 GLU 970 HG2 -0.03 0.26 0.34 -0.04 2.34 2.87 1s1cX1 GLU 970 HG3 -0.01 0.03 0.18 -0.04 2.34 2.50 1s1cX1 GLU 971 H 0.01 0.38 -0.10 -0.55 8.60 8.35 1s1cX1 GLU 971 HA 0.03 0.04 0.33 -0.75 4.29 3.94 1s1cX1 GLU 971 HB2 0.02 -0.04 0.09 -0.04 2.09 2.12 1s1cX1 GLU 971 HB3 0.02 -0.01 0.02 -0.04 1.99 1.98 1s1cX1 GLU 971 HG2 0.01 -0.05 0.08 -0.04 2.34 2.34 1s1cX1 GLU 971 HG3 0.01 0.15 0.19 -0.04 2.34 2.65 1s1cX1 GLU 972 H 0.06 0.03 -1.24 -0.55 8.60 6.91 1s1cX1 GLU 972 HA 0.05 0.05 0.49 -0.75 4.29 4.13 1s1cX1 GLU 972 HB2 0.07 0.18 0.06 -0.04 2.09 2.35 1s1cX1 GLU 972 HB3 0.16 0.35 0.19 -0.04 1.99 2.65 1s1cX1 GLU 972 HG2 0.10 -0.04 -0.11 -0.04 2.34 2.24 1s1cX1 GLU 972 HG3 0.05 -0.06 0.02 -0.04 2.34 2.31 1s1cX1 TYR 973 H 0.33 0.63 0.14 -0.55 8.29 8.84 1s1cX1 TYR 973 HA 0.00 -0.05 0.33 -0.75 4.56 4.09 1s1cX1 TYR 973 HB2 0.00 0.08 0.20 -0.04 3.06 3.30 1s1cX1 TYR 973 HB3 0.00 -0.04 0.08 -0.04 2.98 2.98 1s1cX1 TYR 973 HD2 0.00 0.03 0.09 -0.04 7.15 7.23 1s1cX1 TYR 973 HE2 0.00 0.00 0.02 -0.04 6.85 6.83 1s1cX1 LYS 974 H 0.09 0.20 -1.42 -0.55 8.42 6.74 1s1cX1 LYS 974 HA 0.06 0.04 0.52 -0.75 4.32 4.19 1s1cX1 LYS 974 HB2 0.05 0.08 0.01 -0.04 1.87 1.97 1s1cX1 LYS 974 HB3 0.03 0.09 0.10 -0.04 1.79 1.98 1s1cX1 LYS 974 HG2 0.02 -0.05 -0.10 -0.04 1.46 1.30 1s1cX1 LYS 974 HG3 0.03 -0.03 0.02 -0.04 1.46 1.43 1s1cX1 LYS 974 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.65 1s1cX1 LYS 974 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 1s1cX1 LYS 974 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 1s1cX1 LYS 974 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 1s1cX1 LEU 975 H 0.03 0.48 0.17 -0.55 8.37 8.50 1s1cX1 LEU 975 HA 0.01 0.02 0.41 -0.75 4.35 4.04 1s1cX1 LEU 975 HB2 0.01 0.05 0.16 -0.04 1.64 1.82 1s1cX1 LEU 975 HB3 0.01 0.09 0.15 -0.04 1.64 1.84 1s1cX1 LEU 975 HG 0.00 -0.05 0.06 -0.04 1.64 1.60 1s1cX1 LEU 975 HD13 0.00 0.01 0.01 -0.04 0.93 0.92 1s1cX1 LEU 975 HD23 -0.01 -0.00 -0.35 -0.04 0.89 0.49 1s1cX1 GLU 976 H -0.02 0.26 -0.37 -0.55 8.60 7.93 1s1cX1 GLU 976 HA -0.04 0.04 0.38 -0.75 4.29 3.91 1s1cX1 GLU 976 HB2 -0.13 0.00 0.05 -0.04 2.09 1.96 1s1cX1 GLU 976 HB3 -0.11 0.15 0.09 -0.04 1.99 2.08 1s1cX1 GLU 976 HG2 -0.08 0.00 -0.36 -0.04 2.34 1.86 1s1cX1 GLU 976 HG3 -0.13 -0.02 -0.01 -0.04 2.34 2.14 1s1cX1 LYS 977 H -0.01 0.44 -0.06 -0.55 8.42 8.24 1s1cX1 LYS 977 HA -0.00 0.04 0.49 -0.75 4.32 4.09 1s1cX1 LYS 977 HB2 0.02 0.00 0.14 -0.04 1.87 1.99 1s1cX1 LYS 977 HB3 0.03 0.11 0.13 -0.04 1.79 2.02 1s1cX1 LYS 977 HG2 0.02 -0.03 -0.01 -0.04 1.46 1.40 1s1cX1 LYS 977 HG3 0.02 -0.02 0.06 -0.04 1.46 1.47 1s1cX1 LYS 977 HD2 0.04 0.01 0.01 -0.04 1.69 1.71 1s1cX1 LYS 977 HD3 0.03 0.01 -0.03 -0.04 1.68 1.66 1s1cX1 LYS 977 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1s1cX1 LYS 977 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 1s1cX1 GLU 978 H 0.01 0.53 -0.25 -0.55 8.60 8.34 1s1cX1 GLU 978 HA 0.01 0.08 0.65 -0.75 4.29 4.28 1s1cX1 GLU 978 HB2 0.02 0.05 0.03 -0.04 2.09 2.14 1s1cX1 GLU 978 HB3 0.01 -0.04 0.04 -0.04 1.99 1.97 1s1cX1 GLU 978 HG2 0.01 -0.03 -0.11 -0.04 2.34 2.16 1s1cX1 GLU 978 HG3 0.01 -0.03 0.07 -0.04 2.34 2.36 1s1cX1 GLU 979 H -0.00 0.92 0.06 -0.55 8.60 9.03 1s1cX1 GLU 979 HA 0.00 0.05 0.65 -0.75 4.29 4.24 1s1cX1 GLU 980 H -0.00 0.55 0.02 -0.55 8.60 8.62 1s1cX1 GLU 980 HA 0.00 0.02 0.32 -0.75 4.29 3.89 1s1cX1 GLU 980 HB2 -0.01 0.19 0.21 -0.04 2.09 2.44 1s1cX1 GLU 980 HB3 0.00 0.04 0.04 -0.04 1.99 2.03 1s1cX1 GLU 980 HG2 0.01 -0.03 0.10 -0.04 2.34 2.37 1s1cX1 GLU 980 HG3 -0.00 -0.03 0.09 -0.04 2.34 2.36 1s1cX1 ILE 981 H 0.01 0.11 -0.94 -0.55 8.25 6.88 1s1cX1 ILE 981 HA 0.04 0.16 1.05 -0.75 4.18 4.68 1s1cX1 ILE 981 HB 0.03 -0.07 0.07 -0.04 1.89 1.88 1s1cX1 ILE 981 HG12 0.01 0.16 0.15 -0.04 1.49 1.78 1s1cX1 ILE 981 HG13 0.02 0.02 -0.15 -0.04 1.21 1.06 1s1cX1 ILE 981 HG23 0.02 0.03 -0.05 -0.04 0.93 0.89 1s1cX1 ILE 981 HD13 0.01 -0.02 0.01 -0.04 0.88 0.84 1s1cX1 SER 982 H 0.01 0.39 0.01 -0.55 8.46 8.33 1s1cX1 SER 982 HA 0.02 0.01 0.48 -0.75 4.49 4.24 1s1cX1 SER 982 HB2 0.01 -0.07 0.22 -0.04 3.95 4.07 1s1cX1 SER 982 HB3 0.01 0.23 0.29 -0.04 3.93 4.41 1s1cX1 ASN 983 H 0.02 -0.02 -0.82 -0.55 8.53 7.16 1s1cX1 ASN 983 HA 0.01 0.12 0.81 -0.75 4.76 4.95 1s1cX1 ASN 983 HB2 -0.00 -0.01 0.04 -0.04 2.88 2.87 1s1cX1 ASN 983 HB3 0.00 0.06 -0.13 -0.04 2.79 2.68 1s1cX1 ASN 983 HD21 -0.00 -0.01 -0.11 -0.04 7.03 6.87 1s1cX1 ASN 983 HD22 0.00 0.19 -0.12 -0.04 7.74 7.77 1s1cX1 LEU 984 H 0.04 0.02 -0.19 -0.55 8.37 7.69 1s1cX1 LEU 984 HA 0.04 0.10 0.55 -0.75 4.35 4.29 1s1cX1 LEU 984 HB2 0.06 0.46 0.36 -0.04 1.64 2.48 1s1cX1 LEU 984 HB3 0.10 -0.02 0.23 -0.04 1.64 1.90 1s1cX1 LEU 984 HG 0.36 -0.06 0.11 -0.04 1.64 2.01 1s1cX1 LEU 984 HD13 0.08 0.01 0.09 -0.04 0.93 1.07 1s1cX1 LEU 984 HD23 0.11 0.00 0.04 -0.04 0.89 1.00 1s1cX1 LYS 985 H 0.07 0.38 -0.11 -0.55 8.42 8.21 1s1cX1 LYS 985 HA 0.19 0.15 0.68 -0.75 4.32 4.59 1s1cX1 LYS 985 HB2 0.05 0.02 0.13 -0.04 1.87 2.02 1s1cX1 LYS 985 HB3 0.05 -0.01 -0.01 -0.04 1.79 1.78 1s1cX1 LYS 985 HG2 0.05 -0.00 -0.00 -0.04 1.46 1.46 1s1cX1 LYS 985 HG3 0.05 0.12 0.06 -0.04 1.46 1.65 1s1cX1 LYS 985 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 1s1cX1 LYS 985 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 1s1cX1 LYS 985 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1s1cX1 LYS 985 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1s1cX1 ALA 986 H 0.04 0.22 -0.13 -0.55 8.40 7.98 1s1cX1 ALA 986 HA 0.03 0.02 0.33 -0.75 4.34 3.97 1s1cX1 ALA 986 HB3 0.01 0.05 0.12 -0.04 1.41 1.55 1s1cX1 ALA 987 H 0.03 0.14 -1.01 -0.55 8.40 7.01 1s1cX1 ALA 987 HA -0.04 0.07 0.63 -0.75 4.34 4.24 1s1cX1 ALA 987 HB3 -0.12 0.04 0.06 -0.04 1.41 1.35 1s1cX1 PHE 988 H 0.14 0.32 -0.11 -0.55 8.34 8.13 1s1cX1 PHE 988 HA -0.00 0.04 0.48 -0.75 4.62 4.38 1s1cX1 PHE 988 HB2 -0.00 0.10 0.28 -0.04 3.15 3.49 1s1cX1 PHE 988 HB3 -0.00 -0.06 0.06 -0.04 3.06 3.02 1s1cX1 PHE 988 HD2 -0.00 0.25 0.17 -0.04 7.28 7.65 1s1cX1 PHE 988 HE2 -0.00 -0.02 0.04 -0.04 7.38 7.36 1s1cX1 PHE 988 HZ -0.00 -0.02 0.03 -0.04 7.32 7.29 1s1cX1 GLU 989 H 0.09 0.36 -0.45 -0.55 8.60 8.06 1s1cX1 GLU 989 HA 0.07 0.09 0.54 -0.75 4.29 4.24 1s1cX1 GLU 989 HB2 0.05 0.03 -0.02 -0.04 2.09 2.11 1s1cX1 GLU 989 HB3 0.04 0.08 0.09 -0.04 1.99 2.15 1s1cX1 GLU 989 HG2 0.02 -0.01 -0.30 -0.04 2.34 2.01 1s1cX1 GLU 989 HG3 0.03 -0.03 -0.03 -0.04 2.34 2.26 1s1cX1 LYS 990 H 0.02 0.45 -0.02 -0.55 8.42 8.31 1s1cX1 LYS 990 HA 0.01 0.02 0.39 -0.75 4.32 3.98 1s1cX1 LYS 990 HB2 -0.00 0.07 0.19 -0.04 1.87 2.08 1s1cX1 LYS 990 HB3 -0.01 0.11 0.16 -0.04 1.79 2.01 1s1cX1 LYS 990 HG2 -0.01 -0.02 -0.20 -0.04 1.46 1.19 1s1cX1 LYS 990 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.43 1s1cX1 LYS 990 HD2 -0.01 0.01 0.03 -0.04 1.69 1.67 1s1cX1 LYS 990 HD3 -0.02 0.03 0.01 -0.04 1.68 1.65 1s1cX1 LYS 990 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1s1cX1 LYS 990 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1s1cX1 ASN 991 H 0.01 0.36 -0.49 -0.55 8.53 7.87 1s1cX1 ASN 991 HA 0.00 0.04 0.41 -0.75 4.76 4.45 1s1cX1 ASN 991 HB2 -0.05 0.12 0.10 -0.04 2.88 3.01 1s1cX1 ASN 991 HB3 0.04 0.12 0.01 -0.04 2.79 2.91 1s1cX1 ASN 991 HD21 0.02 -0.01 0.06 -0.04 7.03 7.05 1s1cX1 ASN 991 HD22 0.03 -0.03 0.07 -0.04 7.74 7.77 1s1cX1 ILE 992 H 0.05 0.51 -0.30 -0.55 8.25 7.96 1s1cX1 ILE 992 HA 0.04 0.08 0.94 -0.75 4.18 4.48 1s1cX1 ILE 992 HB 0.05 0.08 0.20 -0.04 1.89 2.18 1s1cX1 ILE 992 HG12 0.07 -0.06 0.01 -0.04 1.49 1.47 1s1cX1 ILE 992 HG13 0.12 0.25 0.05 -0.04 1.21 1.59 1s1cX1 ILE 992 HG23 0.03 -0.03 0.01 -0.04 0.93 0.90 1s1cX1 ILE 992 HD13 0.06 -0.03 0.02 -0.04 0.88 0.89 1s1cX1 ASN 993 H 0.02 0.81 0.12 -0.55 8.53 8.94 1s1cX1 ASN 993 HA 0.01 0.03 0.47 -0.75 4.76 4.52 1s1cX1 THR 994 H 0.01 0.12 -0.70 -0.55 8.28 7.17 1s1cX1 THR 994 HA 0.01 0.13 0.67 -0.75 4.39 4.44 1s1cX1 THR 994 HB 0.01 0.08 0.09 -0.04 4.32 4.46 1s1cX1 THR 994 HG23 0.00 -0.01 -0.12 -0.04 1.22 1.05 1s1cX1 GLU 995 H 0.01 0.31 -0.02 -0.55 8.60 8.36 1s1cX1 GLU 995 HA 0.01 0.06 0.46 -0.75 4.29 4.06 1s1cX1 GLU 995 HB2 0.02 0.05 0.22 -0.04 2.09 2.34 1s1cX1 GLU 995 HB3 0.01 -0.02 0.08 -0.04 1.99 2.02 1s1cX1 GLU 995 HG2 0.01 0.06 0.17 -0.04 2.34 2.54 1s1cX1 GLU 995 HG3 0.02 0.04 0.12 -0.04 2.34 2.48 1s1cX1 ARG 996 H 0.01 0.57 -0.17 -0.55 8.46 8.33 1s1cX1 ARG 996 HA 0.01 0.03 0.45 -0.75 4.34 4.08 1s1cX1 ARG 996 HB2 0.01 0.06 0.13 -0.04 1.90 2.06 1s1cX1 ARG 996 HB3 0.01 0.05 0.10 -0.04 1.80 1.92 1s1cX1 ARG 996 HG2 0.01 -0.01 -0.15 -0.04 1.67 1.48 1s1cX1 ARG 996 HG3 0.01 -0.04 0.05 -0.04 1.67 1.64 1s1cX1 ARG 996 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 1s1cX1 ARG 996 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 1s1cX1 THR 997 H 0.01 0.26 -0.48 -0.55 8.28 7.52 1s1cX1 THR 997 HA 0.00 0.03 0.46 -0.75 4.39 4.13 1s1cX1 THR 997 HB 0.00 0.14 0.16 -0.04 4.32 4.59 1s1cX1 THR 997 HG23 0.00 -0.02 -0.06 -0.04 1.22 1.10 1s1cX1 LEU 998 H 0.01 0.44 -0.14 -0.55 8.37 8.13 1s1cX1 LEU 998 HA 0.00 0.03 0.48 -0.75 4.35 4.11 1s1cX1 LEU 998 HB2 0.01 0.09 0.14 -0.04 1.64 1.83 1s1cX1 LEU 998 HB3 0.00 -0.03 0.05 -0.04 1.64 1.62 1s1cX1 LEU 998 HG 0.00 0.14 0.09 -0.04 1.64 1.83 1s1cX1 LEU 998 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 1s1cX1 LEU 998 HD23 0.00 -0.01 0.01 -0.04 0.89 0.84 1s1cX1 LYS 999 H 0.01 0.44 -0.28 -0.55 8.42 8.04 1s1cX1 LYS 999 HA 0.00 0.02 0.44 -0.75 4.32 4.04 1s1cX1 LYS 999 HB2 0.01 0.05 0.13 -0.04 1.87 2.01 1s1cX1 LYS 999 HB3 0.01 0.10 0.21 -0.04 1.79 2.06 1s1cX1 LYS 999 HG2 0.00 -0.04 -0.26 -0.04 1.46 1.12 1s1cX1 LYS 999 HG3 0.00 -0.02 0.02 -0.04 1.46 1.42 1s1cX1 LYS 999 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 1s1cX1 LYS 999 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1s1cX1 LYS 999 HE2 0.01 0.13 0.09 -0.04 2.99 3.17 1s1cX1 LYS 999 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.88 1s1cX1 THR 1000 H 0.00 0.61 -0.04 -0.55 8.28 8.31 1s1cX1 THR 1000 HA 0.00 -0.00 0.42 -0.75 4.39 4.05 1s1cX1 THR 1000 HB 0.00 0.09 0.19 -0.04 4.32 4.56 1s1cX1 THR 1000 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.08 1s1cX1 GLN 1001 H 0.00 0.59 -0.14 -0.55 8.47 8.37 1s1cX1 GLN 1001 HA 0.00 -0.00 0.39 -0.75 4.36 4.00 1s1cX1 GLN 1001 HB2 0.00 0.08 0.15 -0.04 2.15 2.34 1s1cX1 GLN 1001 HB3 0.00 -0.04 0.00 -0.04 2.02 1.94 1s1cX1 GLN 1001 HG2 0.00 0.23 0.12 -0.04 2.40 2.71 1s1cX1 GLN 1001 HG3 0.00 -0.04 0.02 -0.04 2.39 2.33 1s1cX1 GLN 1001 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 1s1cX1 GLN 1001 HE22 0.00 0.00 0.02 -0.04 7.69 7.68 1s1cX1 ALA 1002 H 0.00 0.51 -0.17 -0.55 8.40 8.20 1s1cX1 ALA 1002 HA 0.00 0.01 0.46 -0.75 4.34 4.05 1s1cX1 ALA 1002 HB3 0.00 0.03 0.14 -0.04 1.41 1.53 1s1cX1 VAL 1003 H 0.00 0.63 -0.06 -0.55 8.24 8.26 1s1cX1 VAL 1003 HA 0.00 -0.01 0.41 -0.75 4.13 3.78 1s1cX1 VAL 1003 HB 0.00 0.14 0.22 -0.04 2.12 2.44 1s1cX1 VAL 1003 HG13 0.00 -0.02 -0.14 -0.04 0.97 0.77 1s1cX1 VAL 1003 HG23 0.00 0.02 0.05 -0.04 0.95 0.98 1s1cX1 ASN 1004 H 0.00 0.74 -0.02 -0.55 8.53 8.70 1s1cX1 ASN 1004 HA 0.00 -0.01 0.41 -0.75 4.76 4.41 1s1cX1 ASN 1004 HB2 0.00 0.10 0.13 -0.04 2.88 3.07 1s1cX1 ASN 1004 HB3 0.00 -0.05 0.04 -0.04 2.79 2.74 1s1cX1 ASN 1004 HD21 0.00 -0.05 -0.04 -0.04 7.03 6.91 1s1cX1 ASN 1004 HD22 0.00 -0.02 -0.04 -0.04 7.74 7.64 1s1cX1 LYS 1005 H 0.00 0.57 -0.22 -0.55 8.42 8.22 1s1cX1 LYS 1005 HA 0.00 0.00 0.49 -0.75 4.32 4.06 1s1cX1 LYS 1005 HB2 0.00 0.08 0.16 -0.04 1.87 2.07 1s1cX1 LYS 1005 HB3 0.00 0.12 0.16 -0.04 1.79 2.03 1s1cX1 LYS 1005 HG2 0.00 -0.01 0.00 -0.04 1.46 1.41 1s1cX1 LYS 1005 HG3 0.00 -0.04 -0.06 -0.04 1.46 1.32 1s1cX1 LYS 1005 HD2 0.00 -0.03 0.10 -0.04 1.69 1.71 1s1cX1 LYS 1005 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 1s1cX1 LYS 1005 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1s1cX1 LYS 1005 HE3 0.00 -0.01 0.01 -0.04 2.99 2.94 1s1cX1 LEU 1006 H 0.00 0.59 -0.11 -0.55 8.37 8.31 1s1cX1 LEU 1006 HA 0.00 -0.01 0.45 -0.75 4.35 4.04 1s1cX1 LEU 1006 HB2 0.00 0.19 0.22 -0.04 1.64 2.01 1s1cX1 LEU 1006 HB3 0.00 0.02 0.04 -0.04 1.64 1.65 1s1cX1 LEU 1006 HG 0.00 -0.01 0.04 -0.04 1.64 1.63 1s1cX1 LEU 1006 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 1s1cX1 LEU 1006 HD23 0.00 -0.02 0.04 -0.04 0.89 0.88 1s1cX1 ALA 1007 H 0.00 0.50 -0.15 -0.55 8.40 8.21 1s1cX1 ALA 1007 HA 0.00 -0.01 0.42 -0.75 4.34 4.00 1s1cX1 ALA 1007 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 1s1cX1 GLU 1008 H 0.00 0.57 -0.09 -0.55 8.60 8.53 1s1cX1 GLU 1008 HA 0.00 -0.01 0.33 -0.75 4.29 3.85 1s1cX1 GLU 1008 HB2 0.00 0.01 0.15 -0.04 2.09 2.21 1s1cX1 GLU 1008 HB3 0.00 0.11 0.21 -0.04 1.99 2.27 1s1cX1 GLU 1008 HG2 0.00 0.01 -0.18 -0.04 2.34 2.13 1s1cX1 GLU 1008 HG3 0.00 -0.04 0.03 -0.04 2.34 2.29 1s1cX1 ILE 1009 H 0.00 0.63 -0.18 -0.55 8.25 8.14 1s1cX1 ILE 1009 HA 0.00 0.03 0.38 -0.75 4.18 3.83 1s1cX1 ILE 1009 HB 0.00 0.07 0.18 -0.04 1.89 2.10 1s1cX1 ILE 1009 HG12 0.00 0.39 0.14 -0.04 1.49 1.97 1s1cX1 ILE 1009 HG13 0.00 -0.08 -0.01 -0.04 1.21 1.08 1s1cX1 ILE 1009 HG23 0.00 -0.02 -0.11 -0.04 0.93 0.76 1s1cX1 ILE 1009 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.79 1s1cX1 MET 1010 H 0.00 0.68 -0.01 -0.55 8.47 8.59 1s1cX1 MET 1010 HA 0.00 0.00 0.53 -0.75 4.52 4.30 1s1cX1 MET 1010 HB2 0.00 0.09 0.14 -0.04 2.15 2.34 1s1cX1 MET 1010 HB3 0.00 -0.06 0.07 -0.04 2.03 2.00 1s1cX1 MET 1010 HG2 0.00 0.18 0.11 -0.04 2.63 2.88 1s1cX1 MET 1010 HG3 0.00 -0.05 0.02 -0.04 2.56 2.49 1s1cX1 MET 1010 HE3 0.00 -0.01 0.03 -0.04 2.10 2.08 1s1cX1 ASN 1011 H 0.00 0.62 -0.17 -0.55 8.53 8.43 1s1cX1 ASN 1011 HA 0.00 0.01 0.45 -0.75 4.76 4.46 1s1cX1 ASN 1011 HB2 0.00 0.13 0.13 -0.04 2.88 3.10 1s1cX1 ASN 1011 HB3 0.00 0.06 0.02 -0.04 2.79 2.83 1s1cX1 ASN 1011 HD21 0.00 -0.05 0.04 -0.04 7.03 6.98 1s1cX1 ASN 1011 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72 1s1cX1 ARG 1012 H 0.00 0.23 -0.76 -0.55 8.46 7.38 1s1cX1 ARG 1012 HA 0.00 0.12 0.81 -0.75 4.34 4.51 1s1cX1 ARG 1012 HB2 0.00 0.16 0.14 -0.04 1.90 2.16 1s1cX1 ARG 1012 HB3 0.00 -0.06 0.04 -0.04 1.80 1.75 1s1cX1 ARG 1012 HG2 0.00 -0.08 0.03 -0.04 1.67 1.58 1s1cX1 ARG 1012 HG3 0.00 -0.01 0.05 -0.04 1.67 1.67 1s1cX1 ARG 1012 HD2 0.00 0.12 -0.02 -0.04 3.22 3.28 1s1cX1 ARG 1012 HD3 0.00 -0.10 -0.02 -0.04 3.22 3.06 1s1cX1 LYS 1013 H 0.00 0.22 -0.24 -0.55 8.42 7.85 1s1cX1 LYS 1013 HA 0.00 0.10 0.43 -0.75 4.32 4.10 1s1cX1 LYS 1013 HB2 0.00 0.12 0.19 -0.04 1.87 2.14 1s1cX1 LYS 1013 HB3 0.00 -0.06 0.09 -0.04 1.79 1.78 1s1cX1 LYS 1013 HG2 0.00 0.29 -0.05 -0.04 1.46 1.66 1s1cX1 LYS 1013 HG3 0.00 -0.08 -0.01 -0.04 1.46 1.33 1s1cX1 LYS 1013 HD2 0.00 -0.05 0.01 -0.04 1.69 1.62 1s1cX1 LYS 1013 HD3 0.00 0.05 -0.03 -0.04 1.68 1.66 1s1cX1 LYS 1013 HE2 0.00 0.03 -0.07 -0.04 2.99 2.91 1s1cX1 LYS 1013 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.87