============================================================================= 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 9.880 -1.407 -2.042 -99.200 -91.000 PHE 5 1.000 7.246 -7.111 -2.364 -99.200 -91.000 PHE 6 1.000 11.824 -7.024 -0.348 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p9fA1 ASP 1 HA 0.04 0.03 0.22 -0.75 4.63 4.16 1p9fA1 ASP 1 HB2 0.12 -0.29 -0.03 -0.04 2.71 2.47 1p9fA1 ASP 1 HB3 0.05 0.07 0.09 -0.04 2.70 2.88 1p9fA1 MET 2 H 0.02 0.18 0.13 -0.55 8.47 8.25 1p9fA1 MET 2 HA -0.01 0.14 0.42 -0.75 4.52 4.32 1p9fA1 MET 2 HB2 -0.05 0.02 0.15 -0.04 2.15 2.23 1p9fA1 MET 2 HB3 -0.08 0.02 0.02 -0.04 2.03 1.94 1p9fA1 MET 2 HG2 -0.37 0.01 0.02 -0.04 2.63 2.26 1p9fA1 MET 2 HG3 -0.20 0.01 0.13 -0.04 2.56 2.47 1p9fA1 MET 2 HE3 -0.12 0.01 0.02 -0.04 2.10 1.96 1p9fA1 HIS 3 H 0.18 0.07 -0.35 -0.55 8.41 7.77 1p9fA1 HIS 3 HA 0.33 0.15 0.51 -0.75 4.63 4.86 1p9fA1 HIS 3 HB2 0.09 -0.02 0.06 -0.04 3.26 3.35 1p9fA1 HIS 3 HB3 0.12 0.05 -0.04 -0.04 3.20 3.30 1p9fA1 HIS 3 HD2 0.10 0.02 -0.04 -0.04 6.97 6.99 1p9fA1 HIS 3 HE1 0.20 0.02 0.01 -0.04 7.75 7.93 1p9fA1 ASP 4 H 0.21 0.44 -0.36 -0.55 8.40 8.14 1p9fA1 ASP 4 HA 0.15 0.02 0.40 -0.75 4.63 4.45 1p9fA1 ASP 4 HB2 0.11 0.28 0.19 -0.04 2.71 3.25 1p9fA1 ASP 4 HB3 0.11 0.02 -0.06 -0.04 2.70 2.72 1p9fA1 PHE 5 H 0.44 0.29 -0.59 -0.55 8.34 7.92 1p9fA1 PHE 5 HA -0.01 0.04 0.31 -0.75 4.62 4.21 1p9fA1 PHE 5 HB2 -0.06 -0.04 0.09 -0.04 3.15 3.10 1p9fA1 PHE 5 HB3 -0.02 0.10 0.15 -0.04 3.06 3.25 1p9fA1 PHE 5 HD2 -0.09 -0.14 -0.06 -0.04 7.28 6.96 1p9fA1 PHE 5 HE2 -0.18 -0.04 0.00 -0.04 7.38 7.13 1p9fA1 PHE 5 HZ -0.41 -0.03 -0.02 -0.04 7.32 6.82 1p9fA1 PHE 6 H 0.05 0.41 -0.58 -0.55 8.34 7.67 1p9fA1 PHE 6 HA -0.82 0.09 0.51 -0.75 4.62 3.65 1p9fA1 PHE 6 HB2 -0.42 0.23 0.17 -0.04 3.15 3.09 1p9fA1 PHE 6 HB3 -0.27 -0.00 -0.03 -0.04 3.06 2.71 1p9fA1 PHE 6 HD2 -0.25 -0.01 0.05 -0.04 7.28 7.02 1p9fA1 PHE 6 HE2 -0.04 -0.00 -0.01 -0.04 7.38 7.28 1p9fA1 PHE 6 HZ -0.04 -0.01 -0.01 -0.04 7.32 7.23 1p9fA1 VAL 7 H 0.04 0.28 -0.05 -0.55 8.24 7.96 1p9fA1 VAL 7 HA 0.00 0.02 0.40 -0.75 4.13 3.80 1p9fA1 VAL 7 HB 0.04 0.20 0.18 -0.04 2.12 2.50 1p9fA1 VAL 7 HG13 0.01 -0.00 -0.03 -0.04 0.97 0.90 1p9fA1 VAL 7 HG23 0.03 -0.02 0.07 -0.04 0.95 1.00 1p9fA1 GLY 8 H -0.03 0.25 -0.49 -0.55 8.43 7.62 1p9fA1 GLY 8 HA2 -0.01 0.09 0.42 -0.51 4.01 4.00 1p9fA1 GLY 8 HA3 -0.02 0.00 0.23 -0.51 4.01 3.71 1p9fA1 LEU 9 H -0.08 0.33 -0.49 -0.55 8.37 7.58 1p9fA1 LEU 9 HA -0.07 0.04 0.51 -0.75 4.35 4.08 1p9fA1 LEU 9 HB2 -0.28 0.01 0.19 -0.04 1.64 1.52 1p9fA1 LEU 9 HB3 0.01 0.07 0.09 -0.04 1.64 1.76 1p9fA1 LEU 9 HG -0.10 -0.01 0.11 -0.04 1.64 1.60 1p9fA1 LEU 9 HD13 -0.33 -0.02 0.02 -0.04 0.93 0.55 1p9fA1 LEU 9 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 1p9fA1 MET 10 H -0.01 0.28 -0.47 -0.55 8.47 7.72 1p9fA1 MET 10 HA -0.00 0.10 0.37 -0.75 4.52 4.24 1p9fA1 MET 10 HB2 -0.01 0.09 0.11 -0.04 2.15 2.31 1p9fA1 MET 10 HB3 -0.01 -0.01 0.08 -0.04 2.03 2.04 1p9fA1 MET 10 HG2 -0.01 0.01 0.01 -0.04 2.63 2.60 1p9fA1 MET 10 HG3 -0.02 -0.03 -0.02 -0.04 2.56 2.45 1p9fA1 MET 10 HE3 -0.04 -0.01 -0.00 -0.04 2.10 2.01