============================================================================= 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 -5.235 -1.987 -0.513 -99.200 -91.000 PHE 5 1.000 -1.341 -7.460 -7.119 -99.200 -91.000 PHE 6 1.000 -4.976 -6.413 -3.267 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p9fA9 ASP 1 HA 0.06 0.03 0.22 -0.75 4.63 4.19 1p9fA9 ASP 1 HB2 0.03 -0.00 0.07 -0.04 2.71 2.78 1p9fA9 ASP 1 HB3 0.05 0.02 -0.10 -0.04 2.70 2.63 1p9fA9 MET 2 HA 0.19 0.12 0.51 -0.75 4.52 4.58 1p9fA9 MET 2 HB2 0.12 0.04 0.14 -0.04 2.15 2.41 1p9fA9 MET 2 HB3 0.22 0.03 0.01 -0.04 2.03 2.24 1p9fA9 MET 2 HG2 0.25 0.03 0.03 -0.04 2.63 2.89 1p9fA9 MET 2 HG3 0.30 -0.04 0.15 -0.04 2.56 2.92 1p9fA9 MET 2 HE3 -0.09 0.01 0.01 -0.04 2.10 1.99 1p9fA9 MET 2 H 0.10 0.28 0.13 -0.55 8.47 8.43 1p9fA9 HIS 3 H 0.21 0.24 -0.29 -0.55 8.41 8.02 1p9fA9 HIS 3 HA 0.03 0.11 0.47 -0.75 4.63 4.49 1p9fA9 HIS 3 HB2 -0.03 0.05 0.07 -0.04 3.26 3.31 1p9fA9 HIS 3 HB3 -0.01 0.05 -0.07 -0.04 3.20 3.13 1p9fA9 HIS 3 HD2 -0.08 0.02 -0.01 -0.04 6.97 6.86 1p9fA9 HIS 3 HE1 -0.43 0.02 -0.01 -0.04 7.75 7.29 1p9fA9 ASP 4 H 0.19 0.37 -0.43 -0.55 8.40 7.98 1p9fA9 ASP 4 HA 0.09 0.07 0.38 -0.75 4.63 4.42 1p9fA9 ASP 4 HB2 0.12 0.37 0.16 -0.04 2.71 3.32 1p9fA9 ASP 4 HB3 0.10 0.00 -0.06 -0.04 2.70 2.70 1p9fA9 PHE 5 H 0.34 0.26 -0.40 -0.55 8.34 7.99 1p9fA9 PHE 5 HA 0.03 0.10 0.48 -0.75 4.62 4.47 1p9fA9 PHE 5 HB2 0.03 -0.02 0.08 -0.04 3.15 3.21 1p9fA9 PHE 5 HB3 0.12 0.23 0.17 -0.04 3.06 3.54 1p9fA9 PHE 5 HD2 0.01 0.05 0.01 -0.04 7.28 7.31 1p9fA9 PHE 5 HE2 -0.28 -0.00 -0.04 -0.04 7.38 7.03 1p9fA9 PHE 5 HZ -0.21 -0.00 -0.03 -0.04 7.32 7.04 1p9fA9 PHE 6 H 0.24 0.22 -0.40 -0.55 8.34 7.84 1p9fA9 PHE 6 HA -0.64 0.10 0.51 -0.75 4.62 3.83 1p9fA9 PHE 6 HB2 -0.32 0.19 0.22 -0.04 3.15 3.20 1p9fA9 PHE 6 HB3 -0.33 -0.01 -0.02 -0.04 3.06 2.66 1p9fA9 PHE 6 HD2 -0.04 0.12 0.04 -0.04 7.28 7.36 1p9fA9 PHE 6 HE2 0.11 -0.01 -0.03 -0.04 7.38 7.41 1p9fA9 PHE 6 HZ 0.10 -0.01 -0.02 -0.04 7.32 7.35 1p9fA9 VAL 7 H 0.00 0.33 -0.22 -0.55 8.24 7.80 1p9fA9 VAL 7 HA -0.04 0.05 0.43 -0.75 4.13 3.82 1p9fA9 VAL 7 HB 0.01 0.16 0.12 -0.04 2.12 2.37 1p9fA9 VAL 7 HG13 -0.00 -0.00 0.01 -0.04 0.97 0.93 1p9fA9 VAL 7 HG23 0.01 0.01 0.03 -0.04 0.95 0.96 1p9fA9 GLY 8 H -0.09 0.19 -0.51 -0.55 8.43 7.47 1p9fA9 GLY 8 HA2 -0.04 0.09 0.42 -0.51 4.01 3.98 1p9fA9 GLY 8 HA3 -0.05 0.02 0.25 -0.51 4.01 3.72 1p9fA9 LEU 9 H -0.24 0.23 -0.60 -0.55 8.37 7.21 1p9fA9 LEU 9 HA -0.16 0.07 0.56 -0.75 4.35 4.07 1p9fA9 LEU 9 HB2 -0.55 -0.00 0.11 -0.04 1.64 1.15 1p9fA9 LEU 9 HB3 -0.32 0.18 0.13 -0.04 1.64 1.58 1p9fA9 LEU 9 HG -0.15 -0.01 0.05 -0.04 1.64 1.49 1p9fA9 LEU 9 HD13 -0.17 -0.01 0.04 -0.04 0.93 0.75 1p9fA9 LEU 9 HD23 -0.25 -0.02 -0.00 -0.04 0.89 0.57 1p9fA9 MET 10 H -0.09 0.25 -0.46 -0.55 8.47 7.62 1p9fA9 MET 10 HA -0.05 0.10 0.37 -0.75 4.52 4.19 1p9fA9 MET 10 HB2 -0.04 -0.01 0.06 -0.04 2.15 2.11 1p9fA9 MET 10 HB3 -0.04 0.16 0.12 -0.04 2.03 2.23 1p9fA9 MET 10 HG2 -0.02 0.00 0.05 -0.04 2.63 2.62 1p9fA9 MET 10 HG3 -0.02 -0.04 0.02 -0.04 2.56 2.48 1p9fA9 MET 10 HE3 -0.01 -0.01 0.01 -0.04 2.10 2.05