============================================================================= 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 -1.415 -2.416 -0.701 -99.200 -91.000 PHE 5 1.000 3.806 -8.601 -0.274 -99.200 -91.000 PHE 6 1.000 -2.526 -11.125 -3.817 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p9fA20 ASP 1 HA -0.33 0.02 0.22 -0.75 4.63 3.78 1p9fA20 ASP 1 HB2 -0.13 -0.01 0.07 -0.04 2.71 2.61 1p9fA20 ASP 1 HB3 -0.12 0.03 -0.11 -0.04 2.70 2.46 1p9fA20 MET 2 H -0.27 0.26 0.13 -0.55 8.47 8.04 1p9fA20 MET 2 HA -0.16 0.14 0.52 -0.75 4.52 4.26 1p9fA20 MET 2 HB2 -0.20 0.03 0.13 -0.04 2.15 2.07 1p9fA20 MET 2 HB3 -0.35 0.03 -0.01 -0.04 2.03 1.65 1p9fA20 MET 2 HG2 -0.46 -0.00 0.07 -0.04 2.63 2.20 1p9fA20 MET 2 HG3 -0.16 0.02 0.08 -0.04 2.56 2.45 1p9fA20 MET 2 HE3 -0.06 0.01 0.01 -0.04 2.10 2.01 1p9fA20 HIS 3 H -0.48 0.22 -0.21 -0.55 8.41 7.40 1p9fA20 HIS 3 HA 0.05 0.13 0.43 -0.75 4.63 4.49 1p9fA20 HIS 3 HB2 0.10 0.02 0.05 -0.04 3.26 3.39 1p9fA20 HIS 3 HB3 0.00 0.03 0.07 -0.04 3.20 3.26 1p9fA20 HIS 3 HD2 -0.00 -0.01 0.02 -0.04 6.97 6.94 1p9fA20 HIS 3 HE1 0.04 0.01 -0.01 -0.04 7.75 7.74 1p9fA20 ASP 4 H -0.03 0.31 -0.45 -0.55 8.40 7.69 1p9fA20 ASP 4 HA 0.33 0.04 0.37 -0.75 4.63 4.62 1p9fA20 ASP 4 HB2 0.12 -0.03 0.11 -0.04 2.71 2.86 1p9fA20 ASP 4 HB3 0.13 0.00 0.10 -0.04 2.70 2.88 1p9fA20 PHE 5 H 0.47 0.39 -0.81 -0.55 8.34 7.83 1p9fA20 PHE 5 HA 0.03 0.04 0.35 -0.75 4.62 4.27 1p9fA20 PHE 5 HB2 0.03 -0.05 0.10 -0.04 3.15 3.19 1p9fA20 PHE 5 HB3 0.02 0.07 0.16 -0.04 3.06 3.27 1p9fA20 PHE 5 HD2 0.09 -0.11 -0.06 -0.04 7.28 7.17 1p9fA20 PHE 5 HE2 0.08 -0.04 -0.01 -0.04 7.38 7.36 1p9fA20 PHE 5 HZ 0.05 -0.03 -0.04 -0.04 7.32 7.26 1p9fA20 PHE 6 H 0.50 0.43 -0.59 -0.55 8.34 8.12 1p9fA20 PHE 6 HA -0.50 0.11 0.50 -0.75 4.62 3.98 1p9fA20 PHE 6 HB2 0.02 -0.02 0.09 -0.04 3.15 3.20 1p9fA20 PHE 6 HB3 0.14 0.25 0.21 -0.04 3.06 3.62 1p9fA20 PHE 6 HD2 -0.02 -0.01 -0.02 -0.04 7.28 7.19 1p9fA20 PHE 6 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.27 1p9fA20 PHE 6 HZ -0.01 -0.00 -0.05 -0.04 7.32 7.22 1p9fA20 VAL 7 H -0.07 0.20 0.00 -0.55 8.24 7.82 1p9fA20 VAL 7 HA -0.83 0.07 0.40 -0.75 4.13 3.01 1p9fA20 VAL 7 HB -0.19 0.01 0.08 -0.04 2.12 1.98 1p9fA20 VAL 7 HG13 -0.01 -0.00 0.09 -0.04 0.97 1.01 1p9fA20 VAL 7 HG23 -0.03 0.06 0.01 -0.04 0.95 0.94 1p9fA20 GLY 8 H -0.08 0.26 -0.25 -0.55 8.43 7.81 1p9fA20 GLY 8 HA2 -0.08 0.11 0.44 -0.51 4.01 3.97 1p9fA20 GLY 8 HA3 -0.04 -0.00 0.23 -0.51 4.01 3.68 1p9fA20 LEU 9 H -0.20 0.09 -0.74 -0.55 8.37 6.97 1p9fA20 LEU 9 HA -0.11 -0.00 0.46 -0.75 4.35 3.94 1p9fA20 LEU 9 HB2 -0.35 0.03 0.19 -0.04 1.64 1.47 1p9fA20 LEU 9 HB3 -0.29 0.04 0.34 -0.04 1.64 1.69 1p9fA20 LEU 9 HG -0.11 -0.01 -0.16 -0.04 1.64 1.32 1p9fA20 LEU 9 HD13 -0.10 -0.03 0.08 -0.04 0.93 0.84 1p9fA20 LEU 9 HD23 -0.20 -0.04 -0.00 -0.04 0.89 0.60 1p9fA20 MET 10 H -0.21 0.29 -0.67 -0.55 8.47 7.33 1p9fA20 MET 10 HA -0.09 0.12 0.46 -0.75 4.52 4.26 1p9fA20 MET 10 HB2 -0.26 0.22 0.12 -0.04 2.15 2.19 1p9fA20 MET 10 HB3 -0.13 -0.05 0.07 -0.04 2.03 1.88 1p9fA20 MET 10 HG2 -0.07 -0.04 0.01 -0.04 2.63 2.50 1p9fA20 MET 10 HG3 -0.11 0.01 -0.07 -0.04 2.56 2.35 1p9fA20 MET 10 HE3 0.07 -0.01 -0.01 -0.04 2.10 2.10