============================================================================= 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 -1.574 2.312 -0.657 -99.200 -91.000 PHE 5 1.000 -2.596 -4.589 -8.360 -99.200 -91.000 PHE 6 1.000 -6.240 -3.660 -4.450 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p9fA15 ASP 1 HA -0.28 0.02 0.22 -0.75 4.63 3.84 1p9fA15 ASP 1 HB2 -0.06 -0.00 0.07 -0.04 2.71 2.67 1p9fA15 ASP 1 HB3 -0.06 0.03 -0.11 -0.04 2.70 2.51 1p9fA15 MET 2 H -0.09 0.27 0.14 -0.55 8.47 8.24 1p9fA15 MET 2 HA 0.08 0.12 0.51 -0.75 4.52 4.49 1p9fA15 MET 2 HB2 0.27 0.02 0.07 -0.04 2.15 2.47 1p9fA15 MET 2 HB3 0.07 0.04 0.11 -0.04 2.03 2.22 1p9fA15 MET 2 HG2 0.06 0.05 0.12 -0.04 2.63 2.82 1p9fA15 MET 2 HG3 0.18 -0.03 -0.04 -0.04 2.56 2.63 1p9fA15 MET 2 HE3 0.07 0.01 0.02 -0.04 2.10 2.15 1p9fA15 HIS 3 H -0.25 0.23 -0.16 -0.55 8.41 7.69 1p9fA15 HIS 3 HA 0.32 0.10 0.43 -0.75 4.63 4.72 1p9fA15 HIS 3 HB2 0.02 0.03 0.04 -0.04 3.26 3.31 1p9fA15 HIS 3 HB3 0.02 0.03 0.08 -0.04 3.20 3.28 1p9fA15 HIS 3 HD2 0.03 -0.01 0.03 -0.04 6.97 6.97 1p9fA15 HIS 3 HE1 0.03 0.01 -0.01 -0.04 7.75 7.74 1p9fA15 ASP 4 H -0.11 0.27 -0.48 -0.55 8.40 7.53 1p9fA15 ASP 4 HA 0.20 0.07 0.38 -0.75 4.63 4.52 1p9fA15 ASP 4 HB2 -0.01 0.20 0.12 -0.04 2.71 2.98 1p9fA15 ASP 4 HB3 0.07 0.03 -0.08 -0.04 2.70 2.69 1p9fA15 PHE 5 H 0.24 0.27 -0.39 -0.55 8.34 7.90 1p9fA15 PHE 5 HA -0.01 0.09 0.49 -0.75 4.62 4.43 1p9fA15 PHE 5 HB2 -0.06 -0.02 0.09 -0.04 3.15 3.13 1p9fA15 PHE 5 HB3 -0.04 0.20 0.20 -0.04 3.06 3.38 1p9fA15 PHE 5 HD2 -0.22 0.04 0.02 -0.04 7.28 7.08 1p9fA15 PHE 5 HE2 -0.34 -0.00 -0.03 -0.04 7.38 6.96 1p9fA15 PHE 5 HZ -0.22 -0.00 -0.03 -0.04 7.32 7.03 1p9fA15 PHE 6 H 0.20 0.24 -0.37 -0.55 8.34 7.85 1p9fA15 PHE 6 HA -0.59 0.09 0.51 -0.75 4.62 3.88 1p9fA15 PHE 6 HB2 -0.02 0.18 0.22 -0.04 3.15 3.50 1p9fA15 PHE 6 HB3 -0.09 -0.01 -0.02 -0.04 3.06 2.89 1p9fA15 PHE 6 HD2 -0.01 0.06 -0.03 -0.04 7.28 7.26 1p9fA15 PHE 6 HE2 0.07 -0.02 -0.05 -0.04 7.38 7.33 1p9fA15 PHE 6 HZ 0.08 -0.01 -0.03 -0.04 7.32 7.32 1p9fA15 VAL 7 H 0.09 0.33 -0.21 -0.55 8.24 7.91 1p9fA15 VAL 7 HA 0.03 0.04 0.43 -0.75 4.13 3.87 1p9fA15 VAL 7 HB 0.06 0.17 0.13 -0.04 2.12 2.43 1p9fA15 VAL 7 HG13 0.02 -0.01 -0.03 -0.04 0.97 0.92 1p9fA15 VAL 7 HG23 0.07 0.02 0.03 -0.04 0.95 1.03 1p9fA15 GLY 8 H -0.05 0.19 -0.51 -0.55 8.43 7.51 1p9fA15 GLY 8 HA2 -0.01 0.09 0.43 -0.51 4.01 4.01 1p9fA15 GLY 8 HA3 -0.01 0.01 0.25 -0.51 4.01 3.75 1p9fA15 LEU 9 H -0.17 0.23 -0.60 -0.55 8.37 7.29 1p9fA15 LEU 9 HA -0.10 0.07 0.58 -0.75 4.35 4.15 1p9fA15 LEU 9 HB2 -0.40 -0.02 0.09 -0.04 1.64 1.27 1p9fA15 LEU 9 HB3 -0.22 0.19 0.16 -0.04 1.64 1.73 1p9fA15 LEU 9 HG -0.07 -0.01 0.09 -0.04 1.64 1.61 1p9fA15 LEU 9 HD13 -0.13 -0.02 0.03 -0.04 0.93 0.77 1p9fA15 LEU 9 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.75 1p9fA15 MET 10 H -0.04 0.23 -0.45 -0.55 8.47 7.67 1p9fA15 MET 10 HA -0.01 0.13 0.48 -0.75 4.52 4.36 1p9fA15 MET 10 HB2 -0.00 0.04 0.09 -0.04 2.15 2.24 1p9fA15 MET 10 HB3 -0.00 0.01 0.09 -0.04 2.03 2.09 1p9fA15 MET 10 HG2 0.00 -0.04 0.02 -0.04 2.63 2.57 1p9fA15 MET 10 HG3 -0.00 -0.00 0.04 -0.04 2.56 2.55 1p9fA15 MET 10 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.03