============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 3 0.900 5.770 -4.382 3.990 -99.200 -91.000 PHE 5 1.000 8.537 1.712 -1.502 -99.200 -91.000 PHE 6 1.000 9.373 -2.310 4.225 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p9fA16 ASP 1 HA -0.05 0.03 0.20 -0.75 4.63 4.06 1p9fA16 ASP 1 HB2 -0.01 0.00 0.07 -0.04 2.71 2.73 1p9fA16 ASP 1 HB3 -0.01 0.01 -0.11 -0.04 2.70 2.55 1p9fA16 MET 2 H -0.12 0.28 0.12 -0.55 8.47 8.21 1p9fA16 MET 2 HA -0.86 0.08 0.40 -0.75 4.52 3.39 1p9fA16 MET 2 HB2 -0.05 0.04 0.16 -0.04 2.15 2.27 1p9fA16 MET 2 HB3 -0.13 0.03 0.02 -0.04 2.03 1.91 1p9fA16 MET 2 HG2 0.03 -0.05 0.15 -0.04 2.63 2.73 1p9fA16 MET 2 HG3 0.31 0.02 0.08 -0.04 2.56 2.94 1p9fA16 MET 2 HE3 0.16 0.01 0.02 -0.04 2.10 2.24 1p9fA16 HIS 3 H -0.15 0.21 -0.59 -0.55 8.41 7.32 1p9fA16 HIS 3 HA -0.24 0.09 0.50 -0.75 4.63 4.22 1p9fA16 HIS 3 HB2 -0.25 0.04 0.03 -0.04 3.26 3.04 1p9fA16 HIS 3 HB3 -0.17 0.05 -0.03 -0.04 3.20 3.00 1p9fA16 HIS 3 HD2 -0.43 0.01 -0.02 -0.04 6.97 6.49 1p9fA16 HIS 3 HE1 -0.17 0.03 -0.01 -0.04 7.75 7.56 1p9fA16 ASP 4 H -0.39 0.76 -0.40 -0.55 8.40 7.82 1p9fA16 ASP 4 HA 0.03 0.04 0.40 -0.75 4.63 4.35 1p9fA16 ASP 4 HB2 -0.14 0.17 0.15 -0.04 2.71 2.85 1p9fA16 ASP 4 HB3 0.17 -0.03 -0.05 -0.04 2.70 2.75 1p9fA16 PHE 5 H -0.56 0.36 -0.24 -0.55 8.34 7.35 1p9fA16 PHE 5 HA 0.03 0.11 0.49 -0.75 4.62 4.50 1p9fA16 PHE 5 HB2 -0.06 0.04 -0.01 -0.04 3.15 3.08 1p9fA16 PHE 5 HB3 -0.05 0.00 0.08 -0.04 3.06 3.06 1p9fA16 PHE 5 HD2 0.05 -0.04 -0.06 -0.04 7.28 7.19 1p9fA16 PHE 5 HE2 0.05 -0.01 0.02 -0.04 7.38 7.39 1p9fA16 PHE 5 HZ 0.04 -0.02 -0.00 -0.04 7.32 7.29 1p9fA16 PHE 6 H 0.38 0.19 -0.39 -0.55 8.34 7.96 1p9fA16 PHE 6 HA 0.01 0.11 0.50 -0.75 4.62 4.49 1p9fA16 PHE 6 HB2 -0.01 0.25 0.19 -0.04 3.15 3.53 1p9fA16 PHE 6 HB3 0.01 -0.00 0.01 -0.04 3.06 3.04 1p9fA16 PHE 6 HD2 -0.22 -0.00 0.07 -0.04 7.28 7.08 1p9fA16 PHE 6 HE2 -0.14 0.02 -0.03 -0.04 7.38 7.19 1p9fA16 PHE 6 HZ -0.12 -0.00 -0.03 -0.04 7.32 7.13 1p9fA16 VAL 7 H 0.20 0.37 -0.19 -0.55 8.24 8.07 1p9fA16 VAL 7 HA 0.12 0.05 0.43 -0.75 4.13 3.98 1p9fA16 VAL 7 HB 0.11 0.03 0.12 -0.04 2.12 2.33 1p9fA16 VAL 7 HG13 0.09 -0.02 0.04 -0.04 0.97 1.03 1p9fA16 VAL 7 HG23 0.05 -0.01 0.06 -0.04 0.95 1.01 1p9fA16 GLY 8 H 0.11 0.20 -0.62 -0.55 8.43 7.57 1p9fA16 GLY 8 HA2 0.05 0.07 0.42 -0.51 4.01 4.04 1p9fA16 GLY 8 HA3 0.06 0.05 0.25 -0.51 4.01 3.86 1p9fA16 LEU 9 H 0.05 0.30 -0.53 -0.55 8.37 7.65 1p9fA16 LEU 9 HA 0.00 0.10 0.61 -0.75 4.35 4.31 1p9fA16 LEU 9 HB2 -0.03 0.03 0.16 -0.04 1.64 1.76 1p9fA16 LEU 9 HB3 0.01 -0.00 -0.00 -0.04 1.64 1.60 1p9fA16 LEU 9 HG -0.08 -0.05 0.03 -0.04 1.64 1.50 1p9fA16 LEU 9 HD13 -0.01 -0.01 0.08 -0.04 0.93 0.95 1p9fA16 LEU 9 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.75 1p9fA16 MET 10 H 0.06 0.20 -0.41 -0.55 8.47 7.77 1p9fA16 MET 10 HA 0.04 0.12 0.41 -0.75 4.52 4.33 1p9fA16 MET 10 HB2 0.07 0.01 0.07 -0.04 2.15 2.26 1p9fA16 MET 10 HB3 0.05 0.08 0.10 -0.04 2.03 2.22 1p9fA16 MET 10 HG2 0.03 -0.01 0.04 -0.04 2.63 2.66 1p9fA16 MET 10 HG3 0.04 -0.01 0.01 -0.04 2.56 2.56 1p9fA16 MET 10 HE3 0.02 -0.01 0.00 -0.04 2.10 2.08