============================================================================= 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. TYR 6 0.840 -5.670 19.632 17.169 -99.200 -91.000 PHE 12 1.000 -7.110 12.650 7.156 -99.200 -91.000 PHE 14 1.000 -6.493 6.606 17.240 -99.200 -91.000 TYR 15 0.840 -8.690 5.667 7.439 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dvjB1 THR 1853 HA 0.00 0.04 0.24 -0.75 4.39 3.92 3dvjB1 THR 1853 HB 0.00 0.04 0.02 -0.04 4.32 4.34 3dvjB1 THR 1853 HG23 -0.00 0.02 0.06 -0.04 1.22 1.26 3dvjB1 VAL 1854 H 0.00 0.21 0.12 -0.55 8.24 8.03 3dvjB1 VAL 1854 HA 0.02 0.05 0.54 -0.75 4.13 3.98 3dvjB1 VAL 1854 HB -0.00 0.05 0.10 -0.04 2.12 2.23 3dvjB1 VAL 1854 HG13 0.03 0.00 0.06 -0.04 0.97 1.02 3dvjB1 VAL 1854 HG23 0.01 0.02 0.07 -0.04 0.95 1.00 3dvjB1 GLY 1855 H 0.01 0.24 -0.40 -0.55 8.43 7.74 3dvjB1 GLY 1855 HA2 0.08 0.03 0.49 -0.51 4.01 4.10 3dvjB1 GLY 1855 HA3 0.02 0.10 0.22 -0.51 4.01 3.84 3dvjB1 LYS 1856 H 0.04 0.55 -0.23 -0.55 8.42 8.23 3dvjB1 LYS 1856 HA 0.04 0.06 0.50 -0.75 4.32 4.17 3dvjB1 LYS 1856 HB2 0.02 0.01 0.16 -0.04 1.87 2.02 3dvjB1 LYS 1856 HB3 0.02 -0.01 0.01 -0.04 1.79 1.77 3dvjB1 LYS 1856 HG2 0.02 -0.03 0.04 -0.04 1.46 1.44 3dvjB1 LYS 1856 HG3 0.02 0.14 0.13 -0.04 1.46 1.70 3dvjB1 VAL 1857 H 0.04 0.17 -0.03 -0.55 8.24 7.86 3dvjB1 VAL 1857 HA 0.01 0.05 0.48 -0.75 4.13 3.91 3dvjB1 VAL 1857 HB 0.05 0.10 0.20 -0.04 2.12 2.43 3dvjB1 VAL 1857 HG13 0.00 0.00 -0.09 -0.04 0.97 0.84 3dvjB1 VAL 1857 HG23 0.01 0.00 0.08 -0.04 0.95 1.00 3dvjB1 TYR 1858 H 0.16 0.54 -0.09 -0.55 8.29 8.36 3dvjB1 TYR 1858 HA 0.00 0.00 0.24 -0.75 4.56 4.05 3dvjB1 TYR 1858 HB2 0.00 0.05 0.11 -0.04 3.06 3.19 3dvjB1 TYR 1858 HB3 0.00 0.03 0.20 -0.04 2.98 3.17 3dvjB1 TYR 1858 HD2 0.01 0.02 -0.06 -0.04 7.15 7.07 3dvjB1 TYR 1858 HE2 0.02 0.01 -0.04 -0.04 6.85 6.80 3dvjB1 ALA 1859 H 0.18 0.65 -0.11 -0.55 8.40 8.57 3dvjB1 ALA 1859 HA -0.11 -0.02 0.54 -0.75 4.34 4.00 3dvjB1 ALA 1859 HB3 0.10 0.02 0.12 -0.04 1.41 1.61 3dvjB1 ALA 1860 H 0.01 0.56 -0.15 -0.55 8.40 8.28 3dvjB1 ALA 1860 HA 0.02 -0.02 0.52 -0.75 4.34 4.10 3dvjB1 ALA 1860 HB3 -0.01 0.05 0.18 -0.04 1.41 1.59 3dvjB1 LEU 1861 H -0.09 0.51 -0.30 -0.55 8.37 7.95 3dvjB1 LEU 1861 HA 0.02 0.00 0.29 -0.75 4.35 3.91 3dvjB1 LEU 1861 HB2 -0.18 0.20 0.10 -0.04 1.64 1.71 3dvjB1 LEU 1861 HB3 -0.09 -0.07 0.07 -0.04 1.64 1.51 3dvjB1 LEU 1861 HG -0.09 0.21 0.03 -0.04 1.64 1.75 3dvjB1 LEU 1861 HD13 -0.08 -0.02 -0.07 -0.04 0.93 0.72 3dvjB1 LEU 1861 HD23 -0.25 -0.01 -0.08 -0.04 0.89 0.51 3dvjB1 MET 1862 H -0.14 0.24 -0.18 -0.55 8.47 7.83 3dvjB1 MET 1862 HA -0.05 0.04 0.45 -0.75 4.52 4.21 3dvjB1 MET 1862 HB2 -0.08 0.07 0.24 -0.04 2.15 2.35 3dvjB1 MET 1862 HB3 -0.03 -0.01 0.02 -0.04 2.03 1.97 3dvjB1 MET 1862 HG2 -0.78 0.25 0.05 -0.04 2.63 2.11 3dvjB1 MET 1862 HG3 -0.20 -0.04 -0.00 -0.04 2.56 2.27 3dvjB1 MET 1862 HE3 0.12 -0.00 -0.01 -0.04 2.10 2.16 3dvjB1 ILE 1863 H 0.02 0.49 0.03 -0.55 8.25 8.24 3dvjB1 ILE 1863 HA 0.11 0.05 0.51 -0.75 4.18 4.09 3dvjB1 ILE 1863 HB 0.06 -0.02 -0.01 -0.04 1.89 1.88 3dvjB1 ILE 1863 HG12 0.04 -0.04 0.09 -0.04 1.49 1.55 3dvjB1 ILE 1863 HG13 0.09 0.01 0.16 -0.04 1.21 1.43 3dvjB1 ILE 1863 HG23 -0.02 0.01 0.06 -0.04 0.93 0.93 3dvjB1 ILE 1863 HD13 0.10 -0.02 -0.34 -0.04 0.88 0.57 3dvjB1 PHE 1864 H 0.21 0.44 -0.25 -0.55 8.34 8.18 3dvjB1 PHE 1864 HA 0.08 0.02 0.48 -0.75 4.62 4.44 3dvjB1 PHE 1864 HB2 0.01 0.07 0.11 -0.04 3.15 3.31 3dvjB1 PHE 1864 HB3 0.01 0.13 0.25 -0.04 3.06 3.41 3dvjB1 PHE 1864 HD2 0.02 0.03 -0.02 -0.04 7.28 7.27 3dvjB1 PHE 1864 HE2 0.04 -0.01 -0.03 -0.04 7.38 7.34 3dvjB1 PHE 1864 HZ 0.05 -0.01 -0.02 -0.04 7.32 7.30 3dvjB1 ASP 1865 H 0.32 0.78 0.02 -0.55 8.40 8.97 3dvjB1 ASP 1865 HA 0.01 -0.05 0.48 -0.75 4.63 4.30 3dvjB1 ASP 1865 HB2 0.18 -0.04 0.15 -0.04 2.71 2.96 3dvjB1 ASP 1865 HB3 0.12 0.19 0.25 -0.04 2.70 3.22 3dvjB1 PHE 1866 H 0.22 0.43 -0.30 -0.55 8.34 8.14 3dvjB1 PHE 1866 HA -0.01 -0.00 0.42 -0.75 4.62 4.27 3dvjB1 PHE 1866 HB2 0.02 0.08 0.13 -0.04 3.15 3.33 3dvjB1 PHE 1866 HB3 0.03 0.06 0.10 -0.04 3.06 3.21 3dvjB1 PHE 1866 HD2 0.01 0.01 -0.06 -0.04 7.28 7.20 3dvjB1 PHE 1866 HE2 0.01 -0.02 -0.01 -0.04 7.38 7.32 3dvjB1 PHE 1866 HZ 0.01 -0.02 -0.00 -0.04 7.32 7.26 3dvjB1 TYR 1867 H 0.15 0.49 -0.34 -0.55 8.29 8.04 3dvjB1 TYR 1867 HA -0.06 0.07 0.63 -0.75 4.56 4.45 3dvjB1 TYR 1867 HB2 -0.04 -0.04 0.09 -0.04 3.06 3.03 3dvjB1 TYR 1867 HB3 -0.18 0.30 0.27 -0.04 2.98 3.33 3dvjB1 TYR 1867 HD2 -0.23 0.04 -0.01 -0.04 7.15 6.90 3dvjB1 TYR 1867 HE2 -0.10 -0.02 -0.04 -0.04 6.85 6.65 3dvjB1 LYS 1868 H -0.23 0.44 0.09 -0.55 8.42 8.16 3dvjB1 LYS 1868 HA -0.55 -0.04 0.45 -0.75 4.32 3.44 3dvjB1 LYS 1868 HB2 -0.17 0.18 0.21 -0.04 1.87 2.05 3dvjB1 LYS 1868 HB3 -0.18 -0.04 0.05 -0.04 1.79 1.58 3dvjB1 LYS 1868 HG2 -0.54 0.15 0.09 -0.04 1.46 1.12 3dvjB1 LYS 1868 HG3 -0.26 -0.04 0.02 -0.04 1.46 1.13 3dvjB1 LYS 1868 HD2 -0.16 -0.01 0.05 -0.04 1.69 1.52 3dvjB1 LYS 1868 HD3 -0.33 -0.02 0.05 -0.04 1.68 1.33 3dvjB1 LYS 1868 HE2 -0.40 0.01 -0.01 -0.04 2.99 2.54 3dvjB1 LYS 1868 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 3dvjB1 GLN 1869 H -0.21 0.52 -0.33 -0.55 8.47 7.91 3dvjB1 GLN 1869 HA -0.17 0.01 0.45 -0.75 4.36 3.89 3dvjB1 ASN 1870 H -0.31 0.68 -0.68 -0.55 8.53 7.67 3dvjB1 ASN 1870 HA -0.17 0.14 0.93 -0.75 4.76 4.90 3dvjB1 ASN 1870 HB2 -0.13 0.07 0.11 -0.04 2.88 2.89 3dvjB1 ASN 1870 HB3 -0.08 -0.13 0.15 -0.04 2.79 2.69 3dvjB1 ASN 1870 HD21 -0.54 -0.12 -0.01 -0.04 7.03 6.32 3dvjB1 ASN 1870 HD22 -0.09 -0.05 0.02 -0.04 7.74 7.58 3dvjB1 LYS 1871 H -0.33 0.30 0.08 -0.55 8.42 7.92 3dvjB1 LYS 1871 HA -0.24 -0.00 0.40 -0.75 4.32 3.72 3dvjB1 LYS 1871 HB2 -0.27 0.12 0.14 -0.04 1.87 1.82 3dvjB1 LYS 1871 HB3 -0.18 -0.10 -0.07 -0.04 1.79 1.41 3dvjB1 LYS 1871 HG2 -0.65 -0.01 -0.01 -0.04 1.46 0.75 3dvjB1 LYS 1871 HG3 -0.78 0.02 0.03 -0.04 1.46 0.68 3dvjB1 THR 1872 H -0.06 0.20 0.11 -0.55 8.28 7.99 3dvjB1 THR 1872 HA -0.06 0.15 0.51 -0.75 4.39 4.24 3dvjB1 THR 1872 HB -0.02 -0.02 0.17 -0.04 4.32 4.41 3dvjB1 THR 1872 HG23 -0.02 -0.03 -0.07 -0.04 1.22 1.05 3dvjB1 SER 1873 H -0.05 0.20 -0.08 -0.55 8.46 7.98 3dvjB1 SER 1873 HA -0.03 0.06 0.19 -0.75 4.49 3.96