============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 8 1.000 -1.646 -13.272 -9.009 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1myuA9 ASP 1 H 0.01 0.00 0.05 -0.55 8.40 7.91 1myuA9 ASP 1 HA 0.00 -0.05 0.14 -0.75 4.63 3.98 1myuA9 ASP 1 HB2 0.01 -0.02 -0.05 -0.04 2.71 2.61 1myuA9 ASP 1 HB3 0.01 0.02 -0.04 -0.04 2.70 2.65 1myuA9 VAL 2 H 0.01 0.08 0.06 -0.55 8.24 7.84 1myuA9 VAL 2 HA 0.01 0.10 0.46 -0.75 4.13 3.94 1myuA9 VAL 2 HB 0.01 0.06 0.04 -0.04 2.12 2.18 1myuA9 VAL 2 HG13 0.00 0.01 0.05 -0.04 0.97 0.98 1myuA9 VAL 2 HG23 0.00 -0.02 0.08 -0.04 0.95 0.98 1myuA9 PRO 3 HA 0.02 0.14 0.55 -0.51 4.44 4.64 1myuA9 PRO 3 HB2 0.04 -0.24 0.09 -0.04 2.28 2.13 1myuA9 PRO 3 HB3 0.02 0.13 0.15 -0.04 2.02 2.28 1myuA9 PRO 3 HG2 0.03 -0.06 0.08 -0.04 2.03 2.03 1myuA9 PRO 3 HG3 0.02 0.13 0.12 -0.04 2.03 2.25 1myuA9 PRO 3 HD2 0.02 0.02 0.24 -0.04 3.68 3.91 1myuA9 PRO 3 HD3 0.01 0.40 0.35 -0.04 3.65 4.38 1myuA9 LYS 4 H 0.05 0.21 0.21 -0.55 8.42 8.34 1myuA9 LYS 4 HA 0.04 0.18 0.61 -0.75 4.32 4.40 1myuA9 LYS 4 HB2 0.10 0.01 0.12 -0.04 1.87 2.05 1myuA9 LYS 4 HB3 0.11 0.04 0.09 -0.04 1.79 1.99 1myuA9 LYS 4 HG2 0.02 0.04 0.03 -0.04 1.46 1.52 1myuA9 LYS 4 HG3 0.03 0.03 -0.02 -0.04 1.46 1.46 1myuA9 LYS 4 HD2 0.03 0.03 0.04 -0.04 1.69 1.74 1myuA9 LYS 4 HD3 0.05 -0.01 0.05 -0.04 1.68 1.72 1myuA9 LYS 4 HE2 0.03 0.00 0.01 -0.04 2.99 3.00 1myuA9 LYS 4 HE3 0.02 0.02 0.01 -0.04 2.99 3.00 1myuA9 SER 5 H 0.09 0.10 -0.05 -0.55 8.46 8.05 1myuA9 SER 5 HA 0.26 0.15 0.46 -0.75 4.49 4.61 1myuA9 SER 5 HB2 0.05 -0.02 0.10 -0.04 3.95 4.03 1myuA9 SER 5 HB3 0.04 0.07 -0.02 -0.04 3.93 3.98 1myuA9 ASP 6 H 0.07 0.18 -0.66 -0.55 8.40 7.44 1myuA9 ASP 6 HA 0.05 0.14 0.52 -0.75 4.63 4.59 1myuA9 ASP 6 HB2 0.03 -0.02 0.06 -0.04 2.71 2.74 1myuA9 ASP 6 HB3 0.03 0.24 0.05 -0.04 2.70 2.98 1myuA9 GLN 7 H 0.05 0.22 -0.21 -0.55 8.47 7.98 1myuA9 GLN 7 HA -0.02 0.10 0.44 -0.75 4.36 4.13 1myuA9 GLN 7 HB2 -0.03 0.02 0.16 -0.04 2.15 2.26 1myuA9 GLN 7 HB3 -0.16 0.04 -0.01 -0.04 2.02 1.86 1myuA9 GLN 7 HG2 -0.06 -0.00 0.09 -0.04 2.40 2.38 1myuA9 GLN 7 HG3 -0.03 -0.00 0.03 -0.04 2.39 2.34 1myuA9 GLN 7 HE21 -0.05 0.00 0.01 -0.04 6.97 6.90 1myuA9 GLN 7 HE22 -0.05 0.00 0.00 -0.04 7.69 7.61 1myuA9 PHE 8 H 0.19 0.11 -0.65 -0.55 8.34 7.44 1myuA9 PHE 8 HA 0.00 0.13 0.56 -0.75 4.62 4.55 1myuA9 PHE 8 HB2 0.00 0.04 0.11 -0.04 3.15 3.26 1myuA9 PHE 8 HB3 0.00 0.03 -0.06 -0.04 3.06 2.99 1myuA9 PHE 8 HD2 0.00 0.04 -0.01 -0.04 7.28 7.27 1myuA9 PHE 8 HE2 0.00 -0.02 -0.03 -0.04 7.38 7.29 1myuA9 PHE 8 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.26 1myuA9 VAL 9 H 0.14 0.27 -0.14 -0.55 8.24 7.96 1myuA9 VAL 9 HA 0.08 0.06 0.53 -0.75 4.13 4.05 1myuA9 VAL 9 HB 0.04 0.01 0.04 -0.04 2.12 2.16 1myuA9 VAL 9 HG13 0.05 0.03 0.03 -0.04 0.97 1.04 1myuA9 VAL 9 HG23 0.05 0.10 0.12 -0.04 0.95 1.18 1myuA9 GLY 10 H 0.04 0.30 -0.32 -0.55 8.43 7.90 1myuA9 GLY 10 HA2 0.01 0.01 0.30 -0.51 4.01 3.83 1myuA9 GLY 10 HA3 0.01 0.02 0.24 -0.51 4.01 3.77 1myuA9 LEU 11 H 0.01 0.17 -0.36 -0.55 8.37 7.63 1myuA9 LEU 11 HA 0.00 0.10 0.57 -0.75 4.35 4.27 1myuA9 LEU 11 HB2 -0.00 -0.02 0.02 -0.04 1.64 1.60 1myuA9 LEU 11 HB3 -0.02 -0.03 0.05 -0.04 1.64 1.60 1myuA9 LEU 11 HG 0.01 0.08 0.08 -0.04 1.64 1.77 1myuA9 LEU 11 HD13 0.04 0.01 -0.16 -0.04 0.93 0.77 1myuA9 LEU 11 HD23 -0.05 -0.02 0.03 -0.04 0.89 0.82 1myuA9 MET 12 H 0.05 0.25 -0.20 -0.55 8.47 8.02 1myuA9 MET 12 HA 0.03 0.03 0.21 -0.75 4.52 4.04 1myuA9 MET 12 HB2 0.08 0.26 0.18 -0.04 2.15 2.62 1myuA9 MET 12 HB3 0.05 -0.03 0.11 -0.04 2.03 2.11 1myuA9 MET 12 HG2 0.04 -0.05 0.02 -0.04 2.63 2.60 1myuA9 MET 12 HG3 0.03 -0.00 0.05 -0.04 2.56 2.59 1myuA9 MET 12 HE3 0.11 0.00 0.01 -0.04 2.10 2.19