============================================================================= 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 1.685 3.550 1.221 -99.200 -91.000 PHE 5 1.000 -2.845 7.357 -4.394 -99.200 -91.000 PHE 6 1.000 2.968 10.246 -0.989 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p9fA18 ASP 1 HA -0.29 0.02 0.23 -0.75 4.63 3.82 1p9fA18 ASP 1 HB2 -0.07 -0.00 0.07 -0.04 2.71 2.66 1p9fA18 ASP 1 HB3 -0.08 0.03 -0.11 -0.04 2.70 2.51 1p9fA18 MET 2 H -0.14 0.27 0.13 -0.55 8.47 8.17 1p9fA18 MET 2 HA -0.03 0.13 0.52 -0.75 4.52 4.38 1p9fA18 MET 2 HB2 -0.06 0.03 0.13 -0.04 2.15 2.20 1p9fA18 MET 2 HB3 -0.07 0.03 0.00 -0.04 2.03 1.94 1p9fA18 MET 2 HG2 -0.16 0.02 0.04 -0.04 2.63 2.49 1p9fA18 MET 2 HG3 -0.09 -0.01 0.15 -0.04 2.56 2.57 1p9fA18 MET 2 HE3 -0.03 -0.00 -0.03 -0.04 2.10 2.00 1p9fA18 HIS 3 H -0.34 0.21 -0.27 -0.55 8.41 7.47 1p9fA18 HIS 3 HA 0.45 0.16 0.52 -0.75 4.63 5.00 1p9fA18 HIS 3 HB2 0.12 0.02 0.04 -0.04 3.26 3.41 1p9fA18 HIS 3 HB3 0.11 0.03 0.06 -0.04 3.20 3.36 1p9fA18 HIS 3 HD2 0.04 0.00 0.02 -0.04 6.97 6.99 1p9fA18 HIS 3 HE1 0.08 0.01 -0.01 -0.04 7.75 7.79 1p9fA18 ASP 4 H -0.05 0.30 -0.35 -0.55 8.40 7.75 1p9fA18 ASP 4 HA 0.47 0.03 0.34 -0.75 4.63 4.71 1p9fA18 ASP 4 HB2 0.08 -0.04 0.09 -0.04 2.71 2.81 1p9fA18 ASP 4 HB3 0.08 0.01 0.12 -0.04 2.70 2.87 1p9fA18 PHE 5 H 0.47 0.26 -0.92 -0.55 8.34 7.60 1p9fA18 PHE 5 HA 0.01 0.02 0.28 -0.75 4.62 4.18 1p9fA18 PHE 5 HB2 0.03 -0.04 0.09 -0.04 3.15 3.19 1p9fA18 PHE 5 HB3 0.04 0.24 0.12 -0.04 3.06 3.42 1p9fA18 PHE 5 HD2 0.10 -0.07 0.05 -0.04 7.28 7.32 1p9fA18 PHE 5 HE2 0.08 -0.03 -0.01 -0.04 7.38 7.38 1p9fA18 PHE 5 HZ 0.06 -0.02 -0.03 -0.04 7.32 7.29 1p9fA18 PHE 6 H 0.08 0.55 -0.55 -0.55 8.34 7.87 1p9fA18 PHE 6 HA -0.77 0.10 0.52 -0.75 4.62 3.72 1p9fA18 PHE 6 HB2 -0.34 -0.02 0.06 -0.04 3.15 2.81 1p9fA18 PHE 6 HB3 -0.33 0.22 0.16 -0.04 3.06 3.07 1p9fA18 PHE 6 HD2 -0.03 0.09 -0.06 -0.04 7.28 7.24 1p9fA18 PHE 6 HE2 -0.00 -0.01 -0.04 -0.04 7.38 7.29 1p9fA18 PHE 6 HZ -0.02 0.00 -0.02 -0.04 7.32 7.25 1p9fA18 VAL 7 H -0.99 0.26 0.03 -0.55 8.24 6.98 1p9fA18 VAL 7 HA -1.16 0.05 0.39 -0.75 4.13 2.66 1p9fA18 VAL 7 HB -0.83 -0.04 0.19 -0.04 2.12 1.40 1p9fA18 VAL 7 HG13 -0.18 0.01 -0.04 -0.04 0.97 0.72 1p9fA18 VAL 7 HG23 -0.32 -0.00 0.04 -0.04 0.95 0.63 1p9fA18 GLY 8 H -0.25 0.28 -0.37 -0.55 8.43 7.55 1p9fA18 GLY 8 HA2 -0.12 0.07 0.43 -0.51 4.01 3.88 1p9fA18 GLY 8 HA3 -0.09 0.02 0.22 -0.51 4.01 3.65 1p9fA18 LEU 9 H -0.24 0.24 -0.56 -0.55 8.37 7.26 1p9fA18 LEU 9 HA -0.07 0.02 0.47 -0.75 4.35 4.02 1p9fA18 LEU 9 HB2 -0.27 0.08 0.30 -0.04 1.64 1.72 1p9fA18 LEU 9 HB3 -0.12 -0.01 0.05 -0.04 1.64 1.52 1p9fA18 LEU 9 HG -0.03 -0.03 0.11 -0.04 1.64 1.65 1p9fA18 LEU 9 HD13 0.04 -0.02 0.01 -0.04 0.93 0.92 1p9fA18 LEU 9 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.79 1p9fA18 MET 10 H -0.18 0.30 -0.58 -0.55 8.47 7.47 1p9fA18 MET 10 HA -0.06 0.12 0.48 -0.75 4.52 4.31 1p9fA18 MET 10 HB2 -0.16 0.24 0.12 -0.04 2.15 2.31 1p9fA18 MET 10 HB3 -0.07 -0.06 0.06 -0.04 2.03 1.92 1p9fA18 MET 10 HG2 -0.03 -0.01 -0.05 -0.04 2.63 2.50 1p9fA18 MET 10 HG3 -0.08 0.06 -0.07 -0.04 2.56 2.43 1p9fA18 MET 10 HE3 0.05 -0.01 -0.03 -0.04 2.10 2.07