============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 1 0.900 1.484 9.083 152.663 -99.200 -91.000 TYR 6 0.840 10.825 16.325 152.949 -99.200 -91.000 TYR 14 0.840 10.835 30.580 152.714 -99.200 -91.000 TYR 15 0.840 8.589 33.690 162.756 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dvmB1 HIS 1961 HA 0.04 -0.02 0.18 -0.75 4.63 4.07 3dvmB1 HIS 1961 HB2 0.01 0.03 0.04 -0.04 3.26 3.30 3dvmB1 HIS 1961 HB3 0.01 -0.03 0.16 -0.04 3.20 3.30 3dvmB1 HIS 1961 HD2 0.02 -0.02 0.05 -0.04 6.97 6.97 3dvmB1 HIS 1961 HE1 0.01 0.03 0.02 -0.04 7.75 7.76 3dvmB1 MET 1962 H 0.10 0.32 0.10 -0.55 8.47 8.44 3dvmB1 MET 1962 HA 0.00 0.05 0.33 -0.75 4.52 4.15 3dvmB1 MET 1962 HB2 0.39 0.04 0.06 -0.04 2.15 2.60 3dvmB1 MET 1962 HB3 -0.10 -0.04 0.12 -0.04 2.03 1.97 3dvmB1 MET 1962 HG2 0.06 0.08 0.07 -0.04 2.63 2.80 3dvmB1 MET 1962 HG3 0.09 0.02 0.04 -0.04 2.56 2.68 3dvmB1 MET 1962 HE3 -0.32 -0.02 0.04 -0.04 2.10 1.76 3dvmB1 GLY 1963 H 0.15 0.09 -0.94 -0.55 8.43 7.18 3dvmB1 GLY 1963 HA2 0.24 0.05 0.26 -0.51 4.01 4.06 3dvmB1 GLY 1963 HA3 0.12 0.07 0.25 -0.51 4.01 3.95 3dvmB1 LYS 1964 H 0.07 0.26 -0.09 -0.55 8.42 8.10 3dvmB1 LYS 1964 HA 0.05 0.06 0.25 -0.75 4.32 3.93 3dvmB1 LYS 1964 HB2 0.02 0.06 0.12 -0.04 1.87 2.03 3dvmB1 LYS 1964 HB3 0.01 0.03 0.00 -0.04 1.79 1.79 3dvmB1 LYS 1964 HG2 0.02 0.03 0.02 -0.04 1.46 1.48 3dvmB1 LYS 1964 HG3 0.03 -0.04 0.00 -0.04 1.46 1.41 3dvmB1 LYS 1964 HD2 0.03 0.02 0.05 -0.04 1.69 1.74 3dvmB1 LYS 1964 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 3dvmB1 LYS 1964 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 3dvmB1 LYS 1964 HE3 0.01 -0.01 0.00 -0.04 2.99 2.96 3dvmB1 ILE 1965 H -0.03 0.17 -0.10 -0.55 8.25 7.74 3dvmB1 ILE 1965 HA -0.04 0.04 0.45 -0.75 4.18 3.87 3dvmB1 ILE 1965 HB -0.32 0.09 0.11 -0.04 1.89 1.73 3dvmB1 ILE 1965 HG12 -0.08 0.03 0.04 -0.04 1.49 1.43 3dvmB1 ILE 1965 HG13 -0.06 -0.07 0.07 -0.04 1.21 1.11 3dvmB1 ILE 1965 HG23 -0.15 0.00 -0.12 -0.04 0.93 0.62 3dvmB1 ILE 1965 HD13 -0.11 0.01 0.03 -0.04 0.88 0.77 3dvmB1 TYR 1966 H -0.12 0.47 -0.10 -0.55 8.29 7.99 3dvmB1 TYR 1966 HA 0.02 0.00 0.42 -0.75 4.56 4.25 3dvmB1 TYR 1966 HB2 0.02 0.23 0.16 -0.04 3.06 3.43 3dvmB1 TYR 1966 HB3 0.02 -0.04 0.02 -0.04 2.98 2.94 3dvmB1 TYR 1966 HD2 0.02 0.02 -0.11 -0.04 7.15 7.04 3dvmB1 TYR 1966 HE2 0.01 -0.07 -0.05 -0.04 6.85 6.70 3dvmB1 ALA 1967 H 0.13 0.38 -0.21 -0.55 8.40 8.15 3dvmB1 ALA 1967 HA 0.08 -0.00 0.46 -0.75 4.34 4.12 3dvmB1 ALA 1967 HB3 0.05 0.04 0.10 -0.04 1.41 1.56 3dvmB1 ALA 1968 H 0.03 0.60 0.06 -0.55 8.40 8.55 3dvmB1 ALA 1968 HA 0.03 -0.00 0.45 -0.75 4.34 4.06 3dvmB1 ALA 1968 HB3 0.01 0.02 0.11 -0.04 1.41 1.50 3dvmB1 MET 1969 H 0.04 0.60 -0.14 -0.55 8.47 8.42 3dvmB1 MET 1969 HA 0.05 -0.00 0.49 -0.75 4.52 4.30 3dvmB1 MET 1969 HB2 0.09 0.31 0.26 -0.04 2.15 2.77 3dvmB1 MET 1969 HB3 0.07 -0.05 -0.01 -0.04 2.03 1.99 3dvmB1 MET 1969 HG2 -0.00 0.16 0.07 -0.04 2.63 2.81 3dvmB1 MET 1969 HG3 0.00 -0.07 -0.02 -0.04 2.56 2.43 3dvmB1 MET 1969 HE3 0.03 -0.01 -0.01 -0.04 2.10 2.08 3dvmB1 MET 1970 H 0.11 0.78 0.10 -0.55 8.47 8.91 3dvmB1 MET 1970 HA 0.14 -0.01 0.45 -0.75 4.52 4.35 3dvmB1 MET 1970 HB2 0.14 0.00 0.14 -0.04 2.15 2.39 3dvmB1 MET 1970 HB3 0.12 0.08 0.26 -0.04 2.03 2.44 3dvmB1 MET 1970 HG2 0.51 -0.05 -0.33 -0.04 2.63 2.72 3dvmB1 MET 1970 HG3 0.34 -0.02 -0.00 -0.04 2.56 2.84 3dvmB1 MET 1970 HE3 -0.09 0.01 -0.01 -0.04 2.10 1.97 3dvmB1 ILE 1971 H 0.10 0.83 -0.09 -0.55 8.25 8.54 3dvmB1 ILE 1971 HA 0.19 -0.03 0.10 -0.75 4.18 3.68 3dvmB1 ILE 1971 HB 0.01 0.04 0.11 -0.04 1.89 2.01 3dvmB1 ILE 1971 HG12 -0.02 -0.00 -0.01 -0.04 1.49 1.41 3dvmB1 ILE 1971 HG13 0.05 -0.03 -0.05 -0.04 1.21 1.14 3dvmB1 ILE 1971 HG23 0.03 0.02 0.01 -0.04 0.93 0.95 3dvmB1 ILE 1971 HD13 -0.10 -0.01 -0.00 -0.04 0.88 0.73 3dvmB1 MET 1972 H 0.09 0.59 -0.15 -0.55 8.47 8.45 3dvmB1 MET 1972 HA 0.15 -0.04 0.51 -0.75 4.52 4.38 3dvmB1 MET 1972 HB2 0.07 0.20 0.27 -0.04 2.15 2.65 3dvmB1 MET 1972 HB3 0.08 -0.09 0.04 -0.04 2.03 2.02 3dvmB1 MET 1972 HG2 0.05 0.24 0.22 -0.04 2.63 3.09 3dvmB1 MET 1972 HG3 0.04 -0.11 0.01 -0.04 2.56 2.47 3dvmB1 MET 1972 HE3 0.07 -0.01 0.01 -0.04 2.10 2.12 3dvmB1 GLU 1973 H 0.10 0.68 -0.00 -0.55 8.60 8.83 3dvmB1 GLU 1973 HA 0.03 -0.06 0.49 -0.75 4.29 4.01 3dvmB1 GLU 1973 HB2 0.05 0.18 0.26 -0.04 2.09 2.54 3dvmB1 GLU 1973 HB3 -0.03 -0.08 0.06 -0.04 1.99 1.90 3dvmB1 GLU 1973 HG2 0.02 -0.07 0.07 -0.04 2.34 2.31 3dvmB1 GLU 1973 HG3 0.05 0.15 0.11 -0.04 2.34 2.61 3dvmB1 TYR 1974 H 0.24 0.86 -0.02 -0.55 8.29 8.82 3dvmB1 TYR 1974 HA 0.04 -0.04 0.25 -0.75 4.56 4.05 3dvmB1 TYR 1974 HB2 0.06 -0.02 0.10 -0.04 3.06 3.16 3dvmB1 TYR 1974 HB3 0.07 -0.01 -0.08 -0.04 2.98 2.91 3dvmB1 TYR 1974 HD2 0.03 0.01 -0.14 -0.04 7.15 7.02 3dvmB1 TYR 1974 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.78 3dvmB1 TYR 1975 H 0.29 0.79 -0.07 -0.55 8.29 8.75 3dvmB1 TYR 1975 HA 0.08 -0.01 0.44 -0.75 4.56 4.31 3dvmB1 TYR 1975 HB2 0.05 -0.03 0.12 -0.04 3.06 3.16 3dvmB1 TYR 1975 HB3 0.05 0.15 0.26 -0.04 2.98 3.40 3dvmB1 TYR 1975 HD2 0.03 0.01 0.04 -0.04 7.15 7.18 3dvmB1 TYR 1975 HE2 0.02 -0.01 -0.01 -0.04 6.85 6.80 3dvmB1 ARG 1976 H 0.04 0.49 0.08 -0.55 8.46 8.51 3dvmB1 ARG 1976 HA -0.28 0.02 0.60 -0.75 4.34 3.93 3dvmB1 GLN 1977 H -0.03 1.13 0.12 -0.55 8.47 9.14 3dvmB1 GLN 1977 HA -0.06 -0.03 0.33 -0.75 4.36 3.85 3dvmB1 SER 1978 H 0.01 0.47 -0.42 -0.55 8.46 7.98 3dvmB1 SER 1978 HA 0.01 0.10 0.86 -0.75 4.49 4.71 3dvmB1 LYS 1979 H -0.09 0.49 -0.05 -0.55 8.42 8.22 3dvmB1 LYS 1979 HA -0.05 -0.00 0.48 -0.75 4.32 4.00 3dvmB1 LYS 1979 HB2 -0.22 -0.05 0.18 -0.04 1.87 1.75 3dvmB1 LYS 1979 HB3 -0.31 0.22 0.40 -0.04 1.79 2.06 3dvmB1 LYS 1979 HG2 -0.13 -0.00 0.02 -0.04 1.46 1.30 3dvmB1 LYS 1979 HG3 -0.11 -0.07 0.17 -0.04 1.46 1.40 3dvmB1 LYS 1979 HD2 -0.49 -0.01 0.02 -0.04 1.69 1.17 3dvmB1 LYS 1979 HD3 -0.39 -0.01 0.02 -0.04 1.68 1.26 3dvmB1 LYS 1979 HE2 -0.11 -0.01 0.02 -0.04 2.99 2.85 3dvmB1 LYS 1979 HE3 -0.09 -0.01 0.05 -0.04 2.99 2.89 3dvmB1 ALA 1980 H -0.06 0.36 -0.46 -0.55 8.40 7.69 3dvmB1 ALA 1980 HA -0.04 0.07 0.75 -0.75 4.34 4.36 3dvmB1 ALA 1980 HB3 -0.04 0.01 0.06 -0.04 1.41 1.40 3dvmB1 LYS 1981 H -0.03 0.19 -0.42 -0.55 8.42 7.60 3dvmB1 LYS 1981 HA -0.01 0.12 0.73 -0.75 4.32 4.41 3dvmB1 LYS 1982 H -0.02 0.20 -0.30 -0.55 8.42 7.74 3dvmB1 LYS 1982 HA -0.01 0.16 0.23 -0.75 4.32 3.95