============================================================================= 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 1.882 3.723 1.026 -99.200 -91.000 PHE 5 1.000 -2.509 4.838 -8.294 -99.200 -91.000 PHE 6 1.000 -4.720 6.686 -3.609 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p9fA13 ASP 1 HA -0.32 0.02 0.22 -0.75 4.63 3.80 1p9fA13 ASP 1 HB2 -0.06 -0.00 0.07 -0.04 2.71 2.68 1p9fA13 ASP 1 HB3 -0.10 0.03 -0.11 -0.04 2.70 2.48 1p9fA13 MET 2 H -0.09 0.27 0.13 -0.55 8.47 8.24 1p9fA13 MET 2 HA -0.13 0.11 0.48 -0.75 4.52 4.23 1p9fA13 MET 2 HB2 -0.08 0.04 0.14 -0.04 2.15 2.21 1p9fA13 MET 2 HB3 -0.01 0.03 0.02 -0.04 2.03 2.02 1p9fA13 MET 2 HG2 -0.31 0.01 0.00 -0.04 2.63 2.29 1p9fA13 MET 2 HG3 -0.36 -0.01 0.12 -0.04 2.56 2.27 1p9fA13 MET 2 HE3 -0.32 0.00 0.01 -0.04 2.10 1.75 1p9fA13 HIS 3 H -0.16 0.23 -0.23 -0.55 8.41 7.70 1p9fA13 HIS 3 HA 0.42 0.10 0.44 -0.75 4.63 4.83 1p9fA13 HIS 3 HB2 0.15 0.03 0.04 -0.04 3.26 3.44 1p9fA13 HIS 3 HB3 0.17 0.03 0.07 -0.04 3.20 3.42 1p9fA13 HIS 3 HD2 0.06 0.01 0.03 -0.04 6.97 7.03 1p9fA13 HIS 3 HE1 0.04 0.01 -0.02 -0.04 7.75 7.73 1p9fA13 ASP 4 H -0.38 0.32 -0.42 -0.55 8.40 7.37 1p9fA13 ASP 4 HA 0.12 0.06 0.38 -0.75 4.63 4.43 1p9fA13 ASP 4 HB2 -0.16 0.33 0.16 -0.04 2.71 3.00 1p9fA13 ASP 4 HB3 -0.01 0.01 -0.07 -0.04 2.70 2.60 1p9fA13 PHE 5 H 0.10 0.26 -0.41 -0.55 8.34 7.74 1p9fA13 PHE 5 HA -0.05 0.09 0.48 -0.75 4.62 4.39 1p9fA13 PHE 5 HB2 -0.12 -0.02 0.09 -0.04 3.15 3.05 1p9fA13 PHE 5 HB3 -0.21 0.21 0.19 -0.04 3.06 3.20 1p9fA13 PHE 5 HD2 -0.46 0.05 -0.06 -0.04 7.28 6.78 1p9fA13 PHE 5 HE2 -0.31 -0.01 -0.04 -0.04 7.38 6.98 1p9fA13 PHE 5 HZ -0.09 -0.00 -0.03 -0.04 7.32 7.16 1p9fA13 PHE 6 H 0.18 0.24 -0.38 -0.55 8.34 7.83 1p9fA13 PHE 6 HA -0.32 0.10 0.51 -0.75 4.62 4.16 1p9fA13 PHE 6 HB2 0.11 0.17 0.23 -0.04 3.15 3.62 1p9fA13 PHE 6 HB3 0.02 -0.01 -0.03 -0.04 3.06 3.00 1p9fA13 PHE 6 HD2 0.07 -0.03 0.02 -0.04 7.28 7.30 1p9fA13 PHE 6 HE2 0.13 -0.01 -0.03 -0.04 7.38 7.42 1p9fA13 PHE 6 HZ 0.11 -0.01 -0.02 -0.04 7.32 7.36 1p9fA13 VAL 7 H 0.11 0.34 -0.20 -0.55 8.24 7.94 1p9fA13 VAL 7 HA 0.04 0.03 0.43 -0.75 4.13 3.88 1p9fA13 VAL 7 HB 0.05 0.17 0.12 -0.04 2.12 2.43 1p9fA13 VAL 7 HG13 0.03 -0.01 -0.04 -0.04 0.97 0.91 1p9fA13 VAL 7 HG23 0.11 -0.02 0.03 -0.04 0.95 1.03 1p9fA13 GLY 8 H -0.08 0.20 -0.52 -0.55 8.43 7.49 1p9fA13 GLY 8 HA2 -0.04 0.07 0.42 -0.51 4.01 3.95 1p9fA13 GLY 8 HA3 -0.10 0.02 0.25 -0.51 4.01 3.67 1p9fA13 LEU 9 H -0.14 0.22 -0.59 -0.55 8.37 7.31 1p9fA13 LEU 9 HA -0.11 0.07 0.56 -0.75 4.35 4.12 1p9fA13 LEU 9 HB2 -0.30 -0.02 0.10 -0.04 1.64 1.38 1p9fA13 LEU 9 HB3 -0.02 0.18 0.15 -0.04 1.64 1.90 1p9fA13 LEU 9 HG -0.02 0.01 0.09 -0.04 1.64 1.68 1p9fA13 LEU 9 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.88 1p9fA13 LEU 9 HD23 0.07 -0.02 -0.03 -0.04 0.89 0.87 1p9fA13 MET 10 H -0.03 0.17 -0.46 -0.55 8.47 7.60 1p9fA13 MET 10 HA -0.02 0.10 0.37 -0.75 4.52 4.23 1p9fA13 MET 10 HB2 -0.01 0.19 0.14 -0.04 2.15 2.43 1p9fA13 MET 10 HB3 -0.01 -0.04 0.07 -0.04 2.03 2.01 1p9fA13 MET 10 HG2 -0.01 -0.05 0.01 -0.04 2.63 2.54 1p9fA13 MET 10 HG3 -0.02 0.00 -0.04 -0.04 2.56 2.47 1p9fA13 MET 10 HE3 -0.05 -0.02 -0.04 -0.04 2.10 1.95