============================================================================= 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 -1.464 6.744 0.250 -99.200 -91.000 PHE 5 1.000 -3.117 6.695 -5.183 -99.200 -91.000 PHE 6 1.000 -1.875 11.284 -3.843 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p9fA4 ASP 1 HA 0.07 0.03 0.21 -0.75 4.63 4.18 1p9fA4 ASP 1 HB2 0.04 -0.00 0.07 -0.04 2.71 2.78 1p9fA4 ASP 1 HB3 0.05 0.02 -0.11 -0.04 2.70 2.61 1p9fA4 MET 2 H 0.06 0.27 0.12 -0.55 8.47 8.38 1p9fA4 MET 2 HA 0.06 0.09 0.41 -0.75 4.52 4.32 1p9fA4 MET 2 HB2 -0.10 0.02 0.09 -0.04 2.15 2.11 1p9fA4 MET 2 HB3 -0.01 0.04 0.14 -0.04 2.03 2.15 1p9fA4 MET 2 HG2 0.08 -0.09 0.11 -0.04 2.63 2.68 1p9fA4 MET 2 HG3 -0.04 0.02 -0.09 -0.04 2.56 2.40 1p9fA4 MET 2 HE3 -0.05 0.00 0.00 -0.04 2.10 2.01 1p9fA4 HIS 3 H 0.24 0.21 -0.41 -0.55 8.41 7.91 1p9fA4 HIS 3 HA 0.53 0.09 0.40 -0.75 4.63 4.89 1p9fA4 HIS 3 HB2 0.12 0.04 0.05 -0.04 3.26 3.43 1p9fA4 HIS 3 HB3 0.15 0.04 -0.05 -0.04 3.20 3.29 1p9fA4 HIS 3 HD2 0.10 0.00 -0.00 -0.04 6.97 7.03 1p9fA4 HIS 3 HE1 0.09 0.02 0.01 -0.04 7.75 7.82 1p9fA4 ASP 4 H 0.23 0.66 -0.56 -0.55 8.40 8.17 1p9fA4 ASP 4 HA 0.15 0.02 0.39 -0.75 4.63 4.44 1p9fA4 ASP 4 HB2 0.12 0.15 0.10 -0.04 2.71 3.05 1p9fA4 ASP 4 HB3 0.09 -0.06 0.02 -0.04 2.70 2.71 1p9fA4 PHE 5 H 0.47 0.55 -0.35 -0.55 8.34 8.46 1p9fA4 PHE 5 HA 0.00 0.04 0.34 -0.75 4.62 4.25 1p9fA4 PHE 5 HB2 -0.06 -0.02 0.09 -0.04 3.15 3.12 1p9fA4 PHE 5 HB3 -0.02 0.19 0.19 -0.04 3.06 3.38 1p9fA4 PHE 5 HD2 -0.09 -0.05 0.01 -0.04 7.28 7.11 1p9fA4 PHE 5 HE2 -0.34 -0.02 -0.01 -0.04 7.38 6.96 1p9fA4 PHE 5 HZ -0.17 -0.01 -0.03 -0.04 7.32 7.07 1p9fA4 PHE 6 H -0.24 0.43 -0.48 -0.55 8.34 7.49 1p9fA4 PHE 6 HA -0.76 0.10 0.50 -0.75 4.62 3.71 1p9fA4 PHE 6 HB2 -0.49 0.18 0.16 -0.04 3.15 2.96 1p9fA4 PHE 6 HB3 -0.18 0.01 -0.05 -0.04 3.06 2.80 1p9fA4 PHE 6 HD2 -0.21 -0.02 0.01 -0.04 7.28 7.03 1p9fA4 PHE 6 HE2 0.01 0.00 -0.01 -0.04 7.38 7.34 1p9fA4 PHE 6 HZ -0.01 -0.00 -0.01 -0.04 7.32 7.26 1p9fA4 VAL 7 H 0.04 0.29 -0.10 -0.55 8.24 7.92 1p9fA4 VAL 7 HA 0.03 0.02 0.40 -0.75 4.13 3.83 1p9fA4 VAL 7 HB 0.04 0.20 0.16 -0.04 2.12 2.48 1p9fA4 VAL 7 HG13 0.02 -0.01 0.03 -0.04 0.97 0.96 1p9fA4 VAL 7 HG23 0.06 -0.03 0.08 -0.04 0.95 1.01 1p9fA4 GLY 8 H -0.02 0.28 -0.50 -0.55 8.43 7.65 1p9fA4 GLY 8 HA2 -0.00 0.05 0.43 -0.51 4.01 3.98 1p9fA4 GLY 8 HA3 -0.01 0.03 0.24 -0.51 4.01 3.76 1p9fA4 LEU 9 H -0.08 0.34 -0.47 -0.55 8.37 7.62 1p9fA4 LEU 9 HA -0.06 0.08 0.60 -0.75 4.35 4.22 1p9fA4 LEU 9 HB2 -0.23 -0.05 0.10 -0.04 1.64 1.42 1p9fA4 LEU 9 HB3 -0.18 0.14 0.21 -0.04 1.64 1.77 1p9fA4 LEU 9 HG -0.06 -0.00 0.12 -0.04 1.64 1.66 1p9fA4 LEU 9 HD13 -0.28 -0.03 0.02 -0.04 0.93 0.60 1p9fA4 LEU 9 HD23 0.11 0.01 -0.18 -0.04 0.89 0.78 1p9fA4 MET 10 H 0.01 0.20 -0.48 -0.55 8.47 7.65 1p9fA4 MET 10 HA 0.02 0.12 0.45 -0.75 4.52 4.36 1p9fA4 MET 10 HB2 0.02 0.18 0.14 -0.04 2.15 2.45 1p9fA4 MET 10 HB3 0.01 -0.04 0.07 -0.04 2.03 2.03 1p9fA4 MET 10 HG2 0.02 -0.03 -0.00 -0.04 2.63 2.57 1p9fA4 MET 10 HG3 0.06 0.01 -0.11 -0.04 2.56 2.48 1p9fA4 MET 10 HE3 -0.01 -0.01 0.00 -0.04 2.10 2.04