============================================================================= 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 5.071 -4.447 4.099 -99.200 -91.000 PHE 5 1.000 9.914 -3.292 2.803 -99.200 -91.000 PHE 6 1.000 9.783 -8.229 3.072 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p9fA3 ASP 1 HA 0.04 0.02 0.21 -0.75 4.63 4.15 1p9fA3 ASP 1 HB2 0.04 0.00 0.07 -0.04 2.71 2.77 1p9fA3 ASP 1 HB3 0.04 0.02 -0.11 -0.04 2.70 2.61 1p9fA3 MET 2 H 0.09 0.27 0.12 -0.55 8.47 8.41 1p9fA3 MET 2 HA 0.13 0.08 0.39 -0.75 4.52 4.37 1p9fA3 MET 2 HB2 0.16 0.01 0.09 -0.04 2.15 2.37 1p9fA3 MET 2 HB3 0.10 0.04 0.14 -0.04 2.03 2.26 1p9fA3 MET 2 HG2 0.16 -0.09 0.09 -0.04 2.63 2.75 1p9fA3 MET 2 HG3 0.24 0.01 -0.09 -0.04 2.56 2.68 1p9fA3 MET 2 HE3 0.05 0.02 0.07 -0.04 2.10 2.19 1p9fA3 HIS 3 H 0.22 0.20 -0.48 -0.55 8.41 7.80 1p9fA3 HIS 3 HA 0.12 0.09 0.40 -0.75 4.63 4.49 1p9fA3 HIS 3 HB2 0.02 0.04 0.04 -0.04 3.26 3.33 1p9fA3 HIS 3 HB3 -0.07 0.03 -0.05 -0.04 3.20 3.06 1p9fA3 HIS 3 HD2 -0.16 0.01 0.00 -0.04 6.97 6.78 1p9fA3 HIS 3 HE1 0.24 0.02 -0.01 -0.04 7.75 7.96 1p9fA3 ASP 4 H 0.09 0.75 -0.50 -0.55 8.40 8.20 1p9fA3 ASP 4 HA -0.02 -0.00 0.34 -0.75 4.63 4.20 1p9fA3 ASP 4 HB2 0.06 0.07 0.06 -0.04 2.71 2.86 1p9fA3 ASP 4 HB3 0.03 -0.06 0.02 -0.04 2.70 2.65 1p9fA3 PHE 5 H 0.15 0.48 -0.52 -0.55 8.34 7.89 1p9fA3 PHE 5 HA -0.01 0.03 0.33 -0.75 4.62 4.23 1p9fA3 PHE 5 HB2 -0.05 -0.02 0.08 -0.04 3.15 3.12 1p9fA3 PHE 5 HB3 -0.00 0.19 0.16 -0.04 3.06 3.36 1p9fA3 PHE 5 HD2 -0.11 0.11 -0.26 -0.04 7.28 6.98 1p9fA3 PHE 5 HE2 -0.47 -0.02 -0.05 -0.04 7.38 6.80 1p9fA3 PHE 5 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.23 1p9fA3 PHE 6 H -0.79 0.68 -0.31 -0.55 8.34 7.36 1p9fA3 PHE 6 HA -0.26 0.09 0.52 -0.75 4.62 4.22 1p9fA3 PHE 6 HB2 -1.11 0.22 0.19 -0.04 3.15 2.40 1p9fA3 PHE 6 HB3 -0.37 -0.01 -0.05 -0.04 3.06 2.59 1p9fA3 PHE 6 HD2 -0.61 -0.01 0.01 -0.04 7.28 6.62 1p9fA3 PHE 6 HE2 0.02 0.00 -0.01 -0.04 7.38 7.35 1p9fA3 PHE 6 HZ 0.03 -0.00 -0.01 -0.04 7.32 7.30 1p9fA3 VAL 7 H -0.06 0.29 -0.09 -0.55 8.24 7.83 1p9fA3 VAL 7 HA 0.02 0.02 0.40 -0.75 4.13 3.82 1p9fA3 VAL 7 HB -0.00 0.22 0.17 -0.04 2.12 2.47 1p9fA3 VAL 7 HG13 0.00 -0.01 0.01 -0.04 0.97 0.93 1p9fA3 VAL 7 HG23 -0.02 -0.03 0.06 -0.04 0.95 0.92 1p9fA3 GLY 8 H 0.01 0.29 -0.49 -0.55 8.43 7.70 1p9fA3 GLY 8 HA2 0.02 0.05 0.43 -0.51 4.01 3.99 1p9fA3 GLY 8 HA3 0.03 0.04 0.24 -0.51 4.01 3.80 1p9fA3 LEU 9 H 0.01 0.35 -0.47 -0.55 8.37 7.71 1p9fA3 LEU 9 HA -0.01 0.06 0.53 -0.75 4.35 4.18 1p9fA3 LEU 9 HB2 -0.11 -0.02 0.15 -0.04 1.64 1.62 1p9fA3 LEU 9 HB3 -0.03 0.13 0.13 -0.04 1.64 1.83 1p9fA3 LEU 9 HG -0.05 -0.00 0.11 -0.04 1.64 1.66 1p9fA3 LEU 9 HD13 -0.23 -0.02 0.02 -0.04 0.93 0.66 1p9fA3 LEU 9 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.76 1p9fA3 MET 10 H 0.04 0.23 -0.46 -0.55 8.47 7.73 1p9fA3 MET 10 HA 0.03 0.10 0.37 -0.75 4.52 4.27 1p9fA3 MET 10 HB2 0.03 0.19 0.13 -0.04 2.15 2.46 1p9fA3 MET 10 HB3 0.02 -0.04 0.07 -0.04 2.03 2.04 1p9fA3 MET 10 HG2 0.02 -0.04 0.01 -0.04 2.63 2.58 1p9fA3 MET 10 HG3 0.04 0.00 -0.02 -0.04 2.56 2.55 1p9fA3 MET 10 HE3 0.02 -0.02 -0.04 -0.04 2.10 2.01