============================================================================= 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 -0.984 6.448 0.831 -99.200 -91.000 PHE 5 1.000 -3.528 5.948 -7.995 -99.200 -91.000 PHE 6 1.000 -3.674 6.924 -2.883 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p9fA11 ASP 1 HA 0.05 0.03 0.21 -0.75 4.63 4.17 1p9fA11 ASP 1 HB2 0.04 0.00 0.07 -0.04 2.71 2.78 1p9fA11 ASP 1 HB3 0.06 0.01 -0.11 -0.04 2.70 2.62 1p9fA11 MET 2 H 0.10 0.28 0.13 -0.55 8.47 8.43 1p9fA11 MET 2 HA 0.19 0.08 0.41 -0.75 4.52 4.45 1p9fA11 MET 2 HB2 0.33 0.01 0.08 -0.04 2.15 2.53 1p9fA11 MET 2 HB3 0.15 0.05 0.14 -0.04 2.03 2.32 1p9fA11 MET 2 HG2 0.17 -0.11 0.03 -0.04 2.63 2.68 1p9fA11 MET 2 HG3 0.24 0.02 -0.05 -0.04 2.56 2.74 1p9fA11 MET 2 HE3 0.03 0.01 0.01 -0.04 2.10 2.11 1p9fA11 HIS 3 H 0.20 0.22 -0.44 -0.55 8.41 7.84 1p9fA11 HIS 3 HA -0.04 0.06 0.37 -0.75 4.63 4.26 1p9fA11 HIS 3 HB2 -0.07 0.05 0.03 -0.04 3.26 3.24 1p9fA11 HIS 3 HB3 -0.05 0.05 -0.06 -0.04 3.20 3.10 1p9fA11 HIS 3 HD2 -0.12 0.02 -0.01 -0.04 6.97 6.82 1p9fA11 HIS 3 HE1 -0.52 0.02 -0.01 -0.04 7.75 7.20 1p9fA11 ASP 4 H 0.20 0.66 -0.54 -0.55 8.40 8.18 1p9fA11 ASP 4 HA 0.10 0.04 0.39 -0.75 4.63 4.42 1p9fA11 ASP 4 HB2 0.13 0.23 0.15 -0.04 2.71 3.18 1p9fA11 ASP 4 HB3 0.10 -0.03 -0.04 -0.04 2.70 2.69 1p9fA11 PHE 5 H 0.37 0.57 -0.15 -0.55 8.34 8.57 1p9fA11 PHE 5 HA 0.02 0.09 0.50 -0.75 4.62 4.48 1p9fA11 PHE 5 HB2 0.01 -0.03 0.11 -0.04 3.15 3.20 1p9fA11 PHE 5 HB3 0.10 0.30 0.22 -0.04 3.06 3.63 1p9fA11 PHE 5 HD2 -0.19 0.01 0.00 -0.04 7.28 7.06 1p9fA11 PHE 5 HE2 -0.34 0.00 -0.04 -0.04 7.38 6.96 1p9fA11 PHE 5 HZ -0.23 0.01 -0.04 -0.04 7.32 7.02 1p9fA11 PHE 6 H 0.29 0.23 -0.37 -0.55 8.34 7.94 1p9fA11 PHE 6 HA -0.70 0.10 0.50 -0.75 4.62 3.77 1p9fA11 PHE 6 HB2 -0.41 0.27 0.18 -0.04 3.15 3.15 1p9fA11 PHE 6 HB3 -0.39 -0.01 0.01 -0.04 3.06 2.63 1p9fA11 PHE 6 HD2 -0.14 0.06 0.04 -0.04 7.28 7.19 1p9fA11 PHE 6 HE2 0.11 -0.01 -0.09 -0.04 7.38 7.36 1p9fA11 PHE 6 HZ 0.13 -0.00 -0.04 -0.04 7.32 7.36 1p9fA11 VAL 7 H 0.01 0.34 -0.23 -0.55 8.24 7.81 1p9fA11 VAL 7 HA -0.03 0.06 0.46 -0.75 4.13 3.86 1p9fA11 VAL 7 HB 0.02 0.18 0.13 -0.04 2.12 2.41 1p9fA11 VAL 7 HG13 0.00 -0.01 0.01 -0.04 0.97 0.93 1p9fA11 VAL 7 HG23 0.02 -0.01 0.03 -0.04 0.95 0.95 1p9fA11 GLY 8 H -0.07 0.22 -0.48 -0.55 8.43 7.55 1p9fA11 GLY 8 HA2 -0.02 0.07 0.43 -0.51 4.01 3.97 1p9fA11 GLY 8 HA3 -0.02 0.05 0.26 -0.51 4.01 3.79 1p9fA11 LEU 9 H -0.21 0.22 -0.61 -0.55 8.37 7.23 1p9fA11 LEU 9 HA -0.12 0.10 0.59 -0.75 4.35 4.17 1p9fA11 LEU 9 HB2 -0.48 0.01 0.11 -0.04 1.64 1.24 1p9fA11 LEU 9 HB3 -0.25 0.11 0.07 -0.04 1.64 1.53 1p9fA11 LEU 9 HG -0.12 0.00 0.06 -0.04 1.64 1.55 1p9fA11 LEU 9 HD13 -0.10 -0.01 0.03 -0.04 0.93 0.81 1p9fA11 LEU 9 HD23 -0.22 -0.02 0.00 -0.04 0.89 0.62 1p9fA11 MET 10 H -0.08 0.20 -0.43 -0.55 8.47 7.61 1p9fA11 MET 10 HA -0.04 0.14 0.48 -0.75 4.52 4.34 1p9fA11 MET 10 HB2 -0.04 0.05 0.10 -0.04 2.15 2.21 1p9fA11 MET 10 HB3 -0.03 0.01 0.09 -0.04 2.03 2.07 1p9fA11 MET 10 HG2 -0.03 0.00 -0.02 -0.04 2.63 2.55 1p9fA11 MET 10 HG3 -0.02 -0.04 0.01 -0.04 2.56 2.46 1p9fA11 MET 10 HE3 -0.01 -0.01 0.01 -0.04 2.10 2.05