============================================================================= 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 -2.004 -6.493 -0.289 -99.200 -91.000 PHE 5 1.000 6.219 -4.664 -2.727 -99.200 -91.000 PHE 6 1.000 1.442 -9.294 -0.438 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p9fA17 ASP 1 HA -0.07 0.03 0.21 -0.75 4.63 4.04 1p9fA17 ASP 1 HB2 -0.01 0.00 0.07 -0.04 2.71 2.73 1p9fA17 ASP 1 HB3 -0.01 0.01 -0.11 -0.04 2.70 2.55 1p9fA17 MET 2 H -0.11 0.28 0.12 -0.55 8.47 8.22 1p9fA17 MET 2 HA -1.09 0.08 0.40 -0.75 4.52 3.16 1p9fA17 MET 2 HB2 0.13 0.01 0.09 -0.04 2.15 2.34 1p9fA17 MET 2 HB3 0.07 0.04 0.14 -0.04 2.03 2.25 1p9fA17 MET 2 HG2 -0.06 0.02 0.11 -0.04 2.63 2.66 1p9fA17 MET 2 HG3 -0.06 0.01 -0.15 -0.04 2.56 2.31 1p9fA17 MET 2 HE3 -0.00 0.01 0.02 -0.04 2.10 2.09 1p9fA17 HIS 3 H -0.14 0.22 -0.48 -0.55 8.41 7.46 1p9fA17 HIS 3 HA -0.23 0.08 0.43 -0.75 4.63 4.15 1p9fA17 HIS 3 HB2 -0.24 0.04 0.04 -0.04 3.26 3.07 1p9fA17 HIS 3 HB3 -0.17 0.05 -0.04 -0.04 3.20 2.99 1p9fA17 HIS 3 HD2 -0.47 -0.00 -0.02 -0.04 6.97 6.43 1p9fA17 HIS 3 HE1 -0.20 0.03 -0.01 -0.04 7.75 7.52 1p9fA17 ASP 4 H -0.42 0.76 -0.47 -0.55 8.40 7.72 1p9fA17 ASP 4 HA -0.01 0.04 0.39 -0.75 4.63 4.30 1p9fA17 ASP 4 HB2 -0.26 0.16 0.14 -0.04 2.71 2.70 1p9fA17 ASP 4 HB3 0.09 -0.04 -0.02 -0.04 2.70 2.69 1p9fA17 PHE 5 H -0.66 0.44 -0.22 -0.55 8.34 7.35 1p9fA17 PHE 5 HA 0.02 0.10 0.50 -0.75 4.62 4.48 1p9fA17 PHE 5 HB2 -0.07 0.04 -0.00 -0.04 3.15 3.08 1p9fA17 PHE 5 HB3 -0.05 -0.00 0.09 -0.04 3.06 3.05 1p9fA17 PHE 5 HD2 0.06 -0.03 -0.03 -0.04 7.28 7.23 1p9fA17 PHE 5 HE2 0.05 -0.02 0.02 -0.04 7.38 7.40 1p9fA17 PHE 5 HZ 0.04 -0.02 -0.02 -0.04 7.32 7.28 1p9fA17 PHE 6 H 0.33 0.21 -0.37 -0.55 8.34 7.95 1p9fA17 PHE 6 HA -0.03 0.10 0.50 -0.75 4.62 4.44 1p9fA17 PHE 6 HB2 -0.27 0.26 0.18 -0.04 3.15 3.28 1p9fA17 PHE 6 HB3 -0.17 -0.00 0.01 -0.04 3.06 2.86 1p9fA17 PHE 6 HD2 -0.23 0.02 0.07 -0.04 7.28 7.09 1p9fA17 PHE 6 HE2 -0.08 0.01 -0.05 -0.04 7.38 7.21 1p9fA17 PHE 6 HZ -0.06 -0.00 -0.03 -0.04 7.32 7.18 1p9fA17 VAL 7 H 0.14 0.34 -0.24 -0.55 8.24 7.93 1p9fA17 VAL 7 HA 0.09 0.06 0.45 -0.75 4.13 3.98 1p9fA17 VAL 7 HB 0.07 0.17 0.11 -0.04 2.12 2.43 1p9fA17 VAL 7 HG13 0.05 -0.01 0.02 -0.04 0.97 0.98 1p9fA17 VAL 7 HG23 0.09 -0.02 0.02 -0.04 0.95 1.00 1p9fA17 GLY 8 H 0.08 0.22 -0.49 -0.55 8.43 7.69 1p9fA17 GLY 8 HA2 0.04 0.07 0.43 -0.51 4.01 4.03 1p9fA17 GLY 8 HA3 0.05 0.05 0.26 -0.51 4.01 3.86 1p9fA17 LEU 9 H 0.03 0.23 -0.61 -0.55 8.37 7.48 1p9fA17 LEU 9 HA -0.01 0.10 0.58 -0.75 4.35 4.26 1p9fA17 LEU 9 HB2 -0.06 0.03 0.16 -0.04 1.64 1.72 1p9fA17 LEU 9 HB3 -0.01 0.01 -0.00 -0.04 1.64 1.59 1p9fA17 LEU 9 HG -0.05 0.00 0.05 -0.04 1.64 1.60 1p9fA17 LEU 9 HD13 -0.17 -0.01 0.00 -0.04 0.93 0.72 1p9fA17 LEU 9 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.84 1p9fA17 MET 10 H 0.04 0.22 -0.45 -0.55 8.47 7.73 1p9fA17 MET 10 HA 0.03 0.10 0.35 -0.75 4.52 4.24 1p9fA17 MET 10 HB2 0.05 0.12 0.14 -0.04 2.15 2.41 1p9fA17 MET 10 HB3 0.03 -0.03 0.08 -0.04 2.03 2.07 1p9fA17 MET 10 HG2 0.03 -0.01 0.02 -0.04 2.63 2.63 1p9fA17 MET 10 HG3 0.06 0.00 -0.03 -0.04 2.56 2.55 1p9fA17 MET 10 HE3 0.04 -0.01 -0.01 -0.04 2.10 2.08