============================================================================= 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 2 0.900 -20.171 28.928 15.914 -99.200 -91.000 TYR 7 0.840 -11.194 21.905 15.812 -99.200 -91.000 TYR 15 0.840 -11.896 6.303 15.988 -99.200 -91.000 TYR 16 0.840 -13.474 4.350 6.458 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dvkB1 GLY 1815 HA2 0.01 -0.09 0.22 -0.51 4.01 3.64 3dvkB1 GLY 1815 HA3 0.06 0.04 0.17 -0.51 4.01 3.76 3dvkB1 HIS 1816 H -0.22 0.14 0.13 -0.55 8.41 7.91 3dvkB1 HIS 1816 HA -0.03 -0.03 0.37 -0.75 4.63 4.18 3dvkB1 HIS 1816 HB2 -0.04 0.25 -0.02 -0.04 3.26 3.42 3dvkB1 HIS 1816 HB3 -0.04 -0.02 0.22 -0.04 3.20 3.31 3dvkB1 HIS 1816 HD2 -0.02 -0.01 0.05 -0.04 6.97 6.95 3dvkB1 HIS 1816 HE1 -0.01 0.03 -0.02 -0.04 7.75 7.71 3dvkB1 MET 1817 H -0.06 0.07 -0.63 -0.55 8.47 7.30 3dvkB1 MET 1817 HA -0.26 0.17 0.61 -0.75 4.52 4.28 3dvkB1 MET 1817 HB2 -0.24 -0.01 -0.06 -0.04 2.15 1.80 3dvkB1 MET 1817 HB3 -1.25 -0.04 0.04 -0.04 2.03 0.74 3dvkB1 MET 1817 HG2 -0.06 0.40 -0.10 -0.04 2.63 2.83 3dvkB1 MET 1817 HG3 -0.05 0.02 -0.01 -0.04 2.56 2.48 3dvkB1 MET 1817 HE3 -0.29 -0.03 0.01 -0.04 2.10 1.76 3dvkB1 GLY 1818 H -0.07 0.05 -0.17 -0.55 8.43 7.69 3dvkB1 GLY 1818 HA2 0.11 0.10 0.34 -0.51 4.01 4.05 3dvkB1 GLY 1818 HA3 0.00 0.09 0.28 -0.51 4.01 3.87 3dvkB1 LYS 1819 H -0.04 0.16 -0.22 -0.55 8.42 7.77 3dvkB1 LYS 1819 HA -0.00 0.09 0.39 -0.75 4.32 4.04 3dvkB1 LYS 1819 HB2 -0.02 0.06 0.06 -0.04 1.87 1.93 3dvkB1 LYS 1819 HB3 -0.01 0.05 0.03 -0.04 1.79 1.82 3dvkB1 LYS 1819 HG2 -0.01 0.01 -0.02 -0.04 1.46 1.41 3dvkB1 LYS 1819 HG3 -0.01 -0.05 0.02 -0.04 1.46 1.38 3dvkB1 LYS 1819 HD2 0.00 0.04 0.01 -0.04 1.69 1.70 3dvkB1 LYS 1819 HD3 -0.01 0.02 0.00 -0.04 1.68 1.66 3dvkB1 LYS 1819 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3dvkB1 LYS 1819 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 3dvkB1 ILE 1820 H -0.10 0.13 -0.22 -0.55 8.25 7.51 3dvkB1 ILE 1820 HA -0.04 0.05 0.48 -0.75 4.18 3.92 3dvkB1 ILE 1820 HB -0.30 0.12 0.19 -0.04 1.89 1.86 3dvkB1 ILE 1820 HG12 -0.06 0.01 0.05 -0.04 1.49 1.46 3dvkB1 ILE 1820 HG13 -0.07 -0.08 0.07 -0.04 1.21 1.08 3dvkB1 ILE 1820 HG23 -0.08 0.00 -0.09 -0.04 0.93 0.73 3dvkB1 ILE 1820 HD13 -0.10 0.02 0.06 -0.04 0.88 0.83 3dvkB1 TYR 1821 H -0.20 0.76 -0.05 -0.55 8.29 8.25 3dvkB1 TYR 1821 HA 0.01 0.02 0.37 -0.75 4.56 4.21 3dvkB1 TYR 1821 HB2 0.00 0.07 0.15 -0.04 3.06 3.24 3dvkB1 TYR 1821 HB3 0.01 -0.03 0.02 -0.04 2.98 2.93 3dvkB1 TYR 1821 HD2 0.01 -0.04 -0.08 -0.04 7.15 6.99 3dvkB1 TYR 1821 HE2 0.01 -0.00 -0.05 -0.04 6.85 6.76 3dvkB1 ALA 1822 H 0.09 0.68 -0.06 -0.55 8.40 8.56 3dvkB1 ALA 1822 HA 0.05 -0.01 0.42 -0.75 4.34 4.04 3dvkB1 ALA 1822 HB3 0.02 0.01 0.11 -0.04 1.41 1.50 3dvkB1 ALA 1823 H 0.03 0.63 -0.11 -0.55 8.40 8.40 3dvkB1 ALA 1823 HA 0.02 0.00 0.48 -0.75 4.34 4.09 3dvkB1 ALA 1823 HB3 0.01 0.01 0.11 -0.04 1.41 1.51 3dvkB1 MET 1824 H 0.06 0.58 -0.07 -0.55 8.47 8.49 3dvkB1 MET 1824 HA 0.06 0.02 0.54 -0.75 4.52 4.38 3dvkB1 MET 1824 HB2 0.10 0.23 0.22 -0.04 2.15 2.66 3dvkB1 MET 1824 HB3 0.10 0.03 0.11 -0.04 2.03 2.23 3dvkB1 MET 1824 HG2 0.09 -0.02 0.02 -0.04 2.63 2.68 3dvkB1 MET 1824 HG3 0.07 -0.03 0.02 -0.04 2.56 2.58 3dvkB1 MET 1824 HE3 0.04 -0.01 -0.02 -0.04 2.10 2.07 3dvkB1 MET 1825 H 0.08 0.82 0.05 -0.55 8.47 8.87 3dvkB1 MET 1825 HA 0.08 -0.01 0.38 -0.75 4.52 4.22 3dvkB1 MET 1825 HB2 0.06 0.01 0.10 -0.04 2.15 2.28 3dvkB1 MET 1825 HB3 0.04 0.07 0.23 -0.04 2.03 2.33 3dvkB1 MET 1825 HG2 0.08 -0.03 -0.00 -0.04 2.63 2.64 3dvkB1 MET 1825 HG3 0.02 -0.02 -0.01 -0.04 2.56 2.50 3dvkB1 MET 1825 HE3 -0.07 0.02 0.03 -0.04 2.10 2.04 3dvkB1 ILE 1826 H 0.04 0.84 -0.02 -0.55 8.25 8.56 3dvkB1 ILE 1826 HA 0.08 -0.02 0.28 -0.75 4.18 3.77 3dvkB1 ILE 1826 HB -0.02 0.05 0.13 -0.04 1.89 2.01 3dvkB1 ILE 1826 HG12 -0.02 0.01 0.01 -0.04 1.49 1.46 3dvkB1 ILE 1826 HG13 0.07 -0.08 0.07 -0.04 1.21 1.23 3dvkB1 ILE 1826 HG23 0.02 0.01 0.03 -0.04 0.93 0.95 3dvkB1 ILE 1826 HD13 -0.12 -0.00 0.03 -0.04 0.88 0.75 3dvkB1 MET 1827 H 0.08 0.49 -0.29 -0.55 8.47 8.21 3dvkB1 MET 1827 HA 0.15 -0.01 0.48 -0.75 4.52 4.39 3dvkB1 MET 1827 HB2 0.07 0.30 0.25 -0.04 2.15 2.72 3dvkB1 MET 1827 HB3 0.08 0.04 0.12 -0.04 2.03 2.23 3dvkB1 MET 1827 HG2 0.07 -0.02 0.02 -0.04 2.63 2.66 3dvkB1 MET 1827 HG3 0.11 -0.05 0.02 -0.04 2.56 2.60 3dvkB1 MET 1827 HE3 0.03 0.00 0.01 -0.04 2.10 2.10 3dvkB1 ASP 1828 H 0.10 0.61 -0.02 -0.55 8.40 8.54 3dvkB1 ASP 1828 HA 0.06 0.02 0.55 -0.75 4.63 4.50 3dvkB1 ASP 1828 HB2 0.05 -0.03 0.10 -0.04 2.71 2.79 3dvkB1 ASP 1828 HB3 0.08 0.14 0.15 -0.04 2.70 3.03 3dvkB1 TYR 1829 H 0.23 0.56 -0.18 -0.55 8.29 8.35 3dvkB1 TYR 1829 HA 0.03 0.03 0.51 -0.75 4.56 4.37 3dvkB1 TYR 1829 HB2 0.04 0.14 0.10 -0.04 3.06 3.31 3dvkB1 TYR 1829 HB3 0.07 0.03 0.19 -0.04 2.98 3.23 3dvkB1 TYR 1829 HD2 0.04 0.01 -0.08 -0.04 7.15 7.08 3dvkB1 TYR 1829 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.78 3dvkB1 TYR 1830 H 0.34 0.78 0.14 -0.55 8.29 9.00 3dvkB1 TYR 1830 HA 0.08 -0.03 0.45 -0.75 4.56 4.31 3dvkB1 TYR 1830 HB2 0.08 -0.01 0.17 -0.04 3.06 3.25 3dvkB1 TYR 1830 HB3 0.06 0.13 0.20 -0.04 2.98 3.33 3dvkB1 TYR 1830 HD2 0.04 0.01 0.03 -0.04 7.15 7.18 3dvkB1 TYR 1830 HE2 0.02 -0.01 -0.00 -0.04 6.85 6.82 3dvkB1 LYS 1831 H 0.07 0.53 -0.32 -0.55 8.42 8.15 3dvkB1 LYS 1831 HA -0.24 0.00 0.54 -0.75 4.32 3.87 3dvkB1 GLN 1832 H -0.05 0.68 -0.04 -0.55 8.47 8.52 3dvkB1 GLN 1832 HA -0.09 -0.01 0.54 -0.75 4.36 4.05 3dvkB1 SER 1833 H -0.11 0.58 -0.27 -0.55 8.46 8.11 3dvkB1 SER 1833 HA -0.11 0.00 0.48 -0.75 4.49 4.11 3dvkB1 SER 1833 HB2 0.02 -0.01 0.00 -0.04 3.95 3.91 3dvkB1 SER 1833 HB3 -0.03 0.23 0.23 -0.04 3.93 4.32 3dvkB1 LYS 1834 H -0.18 0.49 -0.01 -0.55 8.42 8.18 3dvkB1 LYS 1834 HA -0.08 0.03 0.33 -0.75 4.32 3.85 3dvkB1 LYS 1834 HB2 -0.23 0.13 0.22 -0.04 1.87 1.94 3dvkB1 LYS 1834 HB3 -0.13 -0.02 -0.00 -0.04 1.79 1.60 3dvkB1 LYS 1834 HG2 -0.11 -0.01 0.06 -0.04 1.46 1.35 3dvkB1 LYS 1834 HG3 -0.26 -0.01 0.08 -0.04 1.46 1.23 3dvkB1 LYS 1834 HD2 -0.19 -0.02 0.02 -0.04 1.69 1.47 3dvkB1 LYS 1834 HD3 -0.20 -0.05 0.02 -0.04 1.68 1.41 3dvkB1 LYS 1834 HE2 -1.82 -0.04 -0.04 -0.04 2.99 1.05 3dvkB1 LYS 1834 HE3 -0.61 0.14 0.05 -0.04 2.99 2.53 3dvkB1 VAL 1835 H -0.09 0.34 -0.25 -0.55 8.24 7.69 3dvkB1 VAL 1835 HA -0.05 0.01 0.48 -0.75 4.13 3.81 3dvkB1 VAL 1835 HB -0.07 0.09 0.11 -0.04 2.12 2.21 3dvkB1 VAL 1835 HG13 -0.04 -0.02 -0.09 -0.04 0.97 0.77 3dvkB1 VAL 1835 HG23 -0.06 0.05 0.07 -0.04 0.95 0.96 3dvkB1 LYS 1836 H -0.07 0.36 -0.27 -0.55 8.42 7.89 3dvkB1 LYS 1836 HA -0.04 0.01 0.43 -0.75 4.32 3.96 3dvkB1 LYS 1836 HB2 -0.07 0.14 0.20 -0.04 1.87 2.10 3dvkB1 LYS 1836 HB3 -0.05 -0.12 0.18 -0.04 1.79 1.77 3dvkB1 LYS 1836 HG2 -0.05 -0.08 0.03 -0.04 1.46 1.32 3dvkB1 LYS 1836 HG3 -0.08 0.28 0.15 -0.04 1.46 1.76 3dvkB1 LYS 1837 H -0.04 0.41 -0.65 -0.55 8.42 7.59