============================================================================= 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 4.157 0.899 2.355 -99.200 -91.000 PHE 5 1.000 3.788 5.271 -4.120 -99.200 -91.000 PHE 6 1.000 2.718 9.307 2.878 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p9fA19 ASP 1 HA 0.09 0.03 0.21 -0.75 4.63 4.20 1p9fA19 ASP 1 HB2 -0.05 -0.01 0.07 -0.04 2.71 2.69 1p9fA19 ASP 1 HB3 0.00 0.02 -0.10 -0.04 2.70 2.58 1p9fA19 MET 2 H -0.21 0.26 0.14 -0.55 8.47 8.11 1p9fA19 MET 2 HA -1.55 0.14 0.55 -0.75 4.52 2.90 1p9fA19 MET 2 HB2 -0.05 0.01 0.08 -0.04 2.15 2.15 1p9fA19 MET 2 HB3 -0.02 0.05 0.11 -0.04 2.03 2.12 1p9fA19 MET 2 HG2 -0.24 -0.11 0.12 -0.04 2.63 2.37 1p9fA19 MET 2 HG3 -0.18 0.02 -0.06 -0.04 2.56 2.30 1p9fA19 MET 2 HE3 -0.14 0.00 0.02 -0.04 2.10 1.94 1p9fA19 HIS 3 H -0.07 0.25 -0.14 -0.55 8.41 7.90 1p9fA19 HIS 3 HA -0.27 0.07 0.37 -0.75 4.63 4.05 1p9fA19 HIS 3 HB2 -0.13 0.02 0.04 -0.04 3.26 3.15 1p9fA19 HIS 3 HB3 -0.24 0.04 0.08 -0.04 3.20 3.04 1p9fA19 HIS 3 HD2 -0.08 0.00 -0.03 -0.04 6.97 6.82 1p9fA19 HIS 3 HE1 -0.08 0.03 0.00 -0.04 7.75 7.65 1p9fA19 ASP 4 H -0.25 0.31 -0.67 -0.55 8.40 7.23 1p9fA19 ASP 4 HA -0.23 0.04 0.31 -0.75 4.63 4.00 1p9fA19 ASP 4 HB2 -0.21 0.17 0.10 -0.04 2.71 2.72 1p9fA19 ASP 4 HB3 0.10 -0.01 -0.03 -0.04 2.70 2.72 1p9fA19 PHE 5 H -0.55 0.52 -0.27 -0.55 8.34 7.49 1p9fA19 PHE 5 HA 0.05 0.09 0.50 -0.75 4.62 4.51 1p9fA19 PHE 5 HB2 0.20 0.04 0.01 -0.04 3.15 3.36 1p9fA19 PHE 5 HB3 0.07 -0.02 0.09 -0.04 3.06 3.16 1p9fA19 PHE 5 HD2 0.09 -0.04 -0.06 -0.04 7.28 7.23 1p9fA19 PHE 5 HE2 0.05 -0.01 0.02 -0.04 7.38 7.40 1p9fA19 PHE 5 HZ 0.05 -0.01 -0.04 -0.04 7.32 7.27 1p9fA19 PHE 6 H 0.30 0.25 -0.28 -0.55 8.34 8.06 1p9fA19 PHE 6 HA 0.06 0.10 0.51 -0.75 4.62 4.54 1p9fA19 PHE 6 HB2 0.00 0.06 0.25 -0.04 3.15 3.42 1p9fA19 PHE 6 HB3 0.01 -0.00 -0.03 -0.04 3.06 3.00 1p9fA19 PHE 6 HD2 0.04 0.01 -0.05 -0.04 7.28 7.25 1p9fA19 PHE 6 HE2 0.04 0.00 -0.03 -0.04 7.38 7.35 1p9fA19 PHE 6 HZ 0.03 0.00 -0.02 -0.04 7.32 7.29 1p9fA19 VAL 7 H 0.10 0.47 -0.13 -0.55 8.24 8.13 1p9fA19 VAL 7 HA 0.05 0.04 0.42 -0.75 4.13 3.88 1p9fA19 VAL 7 HB -0.01 0.18 0.12 -0.04 2.12 2.37 1p9fA19 VAL 7 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.87 1p9fA19 VAL 7 HG23 -0.07 -0.01 -0.03 -0.04 0.95 0.80 1p9fA19 GLY 8 H 0.08 0.24 -0.51 -0.55 8.43 7.69 1p9fA19 GLY 8 HA2 0.02 0.05 0.43 -0.51 4.01 4.01 1p9fA19 GLY 8 HA3 0.04 0.05 0.25 -0.51 4.01 3.85 1p9fA19 LEU 9 H 0.01 0.27 -0.58 -0.55 8.37 7.52 1p9fA19 LEU 9 HA -0.04 0.08 0.57 -0.75 4.35 4.21 1p9fA19 LEU 9 HB2 -0.13 -0.03 0.10 -0.04 1.64 1.54 1p9fA19 LEU 9 HB3 -0.14 0.19 0.16 -0.04 1.64 1.82 1p9fA19 LEU 9 HG -0.08 0.02 0.12 -0.04 1.64 1.66 1p9fA19 LEU 9 HD13 -0.17 -0.02 0.02 -0.04 0.93 0.72 1p9fA19 LEU 9 HD23 -0.13 -0.01 -0.08 -0.04 0.89 0.63 1p9fA19 MET 10 H 0.01 0.22 -0.47 -0.55 8.47 7.68 1p9fA19 MET 10 HA -0.00 0.08 0.31 -0.75 4.52 4.16 1p9fA19 MET 10 HB2 0.02 0.29 0.15 -0.04 2.15 2.56 1p9fA19 MET 10 HB3 0.01 -0.05 0.07 -0.04 2.03 2.02 1p9fA19 MET 10 HG2 0.03 -0.00 -0.06 -0.04 2.63 2.55 1p9fA19 MET 10 HG3 0.04 -0.03 0.01 -0.04 2.56 2.54 1p9fA19 MET 10 HE3 0.02 -0.00 0.02 -0.04 2.10 2.09