============================================================================= 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 4.542 -3.491 5.303 -99.200 -91.000 PHE 5 1.000 12.259 -0.007 1.669 -99.200 -91.000 PHE 6 1.000 8.674 -1.097 5.296 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p9fA6 ASP 1 HA 0.04 0.03 0.22 -0.75 4.63 4.16 1p9fA6 ASP 1 HB2 0.02 -0.00 0.07 -0.04 2.71 2.76 1p9fA6 ASP 1 HB3 0.04 0.02 -0.10 -0.04 2.70 2.62 1p9fA6 MET 2 H 0.05 0.27 0.13 -0.55 8.47 8.38 1p9fA6 MET 2 HA 0.14 0.13 0.53 -0.75 4.52 4.57 1p9fA6 MET 2 HB2 0.07 0.04 0.14 -0.04 2.15 2.36 1p9fA6 MET 2 HB3 0.07 0.03 0.01 -0.04 2.03 2.10 1p9fA6 MET 2 HG2 0.31 0.01 0.05 -0.04 2.63 2.95 1p9fA6 MET 2 HG3 0.19 -0.01 0.15 -0.04 2.56 2.84 1p9fA6 MET 2 HE3 0.03 0.00 0.01 -0.04 2.10 2.11 1p9fA6 HIS 3 H 0.08 0.25 -0.29 -0.55 8.41 7.90 1p9fA6 HIS 3 HA -0.42 0.11 0.48 -0.75 4.63 4.04 1p9fA6 HIS 3 HB2 -0.17 0.04 0.07 -0.04 3.26 3.16 1p9fA6 HIS 3 HB3 -0.09 0.06 -0.06 -0.04 3.20 3.07 1p9fA6 HIS 3 HD2 -0.07 -0.00 -0.00 -0.04 6.97 6.85 1p9fA6 HIS 3 HE1 -0.25 0.02 -0.01 -0.04 7.75 7.47 1p9fA6 ASP 4 H 0.13 0.39 -0.54 -0.55 8.40 7.83 1p9fA6 ASP 4 HA 0.10 0.07 0.38 -0.75 4.63 4.43 1p9fA6 ASP 4 HB2 0.11 0.36 0.16 -0.04 2.71 3.30 1p9fA6 ASP 4 HB3 0.11 -0.00 -0.06 -0.04 2.70 2.70 1p9fA6 PHE 5 H 0.34 0.32 -0.34 -0.55 8.34 8.11 1p9fA6 PHE 5 HA 0.05 0.11 0.48 -0.75 4.62 4.51 1p9fA6 PHE 5 HB2 0.06 -0.01 0.09 -0.04 3.15 3.24 1p9fA6 PHE 5 HB3 0.18 0.24 0.16 -0.04 3.06 3.61 1p9fA6 PHE 5 HD2 0.07 0.03 0.03 -0.04 7.28 7.37 1p9fA6 PHE 5 HE2 -0.21 0.00 -0.03 -0.04 7.38 7.10 1p9fA6 PHE 5 HZ -0.20 0.00 -0.03 -0.04 7.32 7.05 1p9fA6 PHE 6 H 0.27 0.19 -0.41 -0.55 8.34 7.84 1p9fA6 PHE 6 HA -0.72 0.10 0.50 -0.75 4.62 3.75 1p9fA6 PHE 6 HB2 -0.45 0.25 0.18 -0.04 3.15 3.09 1p9fA6 PHE 6 HB3 -0.40 -0.01 0.01 -0.04 3.06 2.62 1p9fA6 PHE 6 HD2 -0.29 0.00 0.04 -0.04 7.28 7.00 1p9fA6 PHE 6 HE2 0.04 0.01 -0.03 -0.04 7.38 7.35 1p9fA6 PHE 6 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 1p9fA6 VAL 7 H 0.05 0.31 -0.25 -0.55 8.24 7.81 1p9fA6 VAL 7 HA 0.02 0.04 0.45 -0.75 4.13 3.89 1p9fA6 VAL 7 HB 0.05 0.17 0.12 -0.04 2.12 2.42 1p9fA6 VAL 7 HG13 0.03 -0.01 0.01 -0.04 0.97 0.96 1p9fA6 VAL 7 HG23 0.09 0.02 0.03 -0.04 0.95 1.05 1p9fA6 GLY 8 H -0.01 0.18 -0.49 -0.55 8.43 7.56 1p9fA6 GLY 8 HA2 0.01 0.10 0.42 -0.51 4.01 4.03 1p9fA6 GLY 8 HA3 0.03 0.01 0.25 -0.51 4.01 3.79 1p9fA6 LEU 9 H -0.16 0.19 -0.62 -0.55 8.37 7.24 1p9fA6 LEU 9 HA -0.09 0.08 0.58 -0.75 4.35 4.16 1p9fA6 LEU 9 HB2 -0.40 -0.01 0.09 -0.04 1.64 1.27 1p9fA6 LEU 9 HB3 -0.30 0.18 0.13 -0.04 1.64 1.61 1p9fA6 LEU 9 HG -0.13 -0.01 -0.03 -0.04 1.64 1.43 1p9fA6 LEU 9 HD13 -0.09 -0.01 0.06 -0.04 0.93 0.85 1p9fA6 LEU 9 HD23 -0.28 -0.02 0.00 -0.04 0.89 0.55 1p9fA6 MET 10 H -0.05 0.21 -0.44 -0.55 8.47 7.64 1p9fA6 MET 10 HA -0.03 0.14 0.49 -0.75 4.52 4.37 1p9fA6 MET 10 HB2 -0.02 0.03 0.07 -0.04 2.15 2.20 1p9fA6 MET 10 HB3 -0.00 0.04 0.09 -0.04 2.03 2.12 1p9fA6 MET 10 HG2 -0.00 -0.02 0.03 -0.04 2.63 2.60 1p9fA6 MET 10 HG3 -0.01 0.01 0.02 -0.04 2.56 2.54 1p9fA6 MET 10 HE3 0.01 -0.01 0.00 -0.04 2.10 2.06