============================================================================= 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 4.016 6.006 3.078 -99.200 -91.000 PHE 5 1.000 1.872 9.971 -4.881 -99.200 -91.000 PHE 6 1.000 1.836 9.028 0.238 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p9fA10 ASP 1 HA 0.06 0.03 0.21 -0.75 4.63 4.18 1p9fA10 ASP 1 HB2 0.04 0.00 0.07 -0.04 2.71 2.78 1p9fA10 ASP 1 HB3 0.06 0.01 -0.11 -0.04 2.70 2.62 1p9fA10 MET 2 H 0.08 0.28 0.12 -0.55 8.47 8.41 1p9fA10 MET 2 HA 0.16 0.08 0.40 -0.75 4.52 4.40 1p9fA10 MET 2 HB2 0.23 0.01 0.08 -0.04 2.15 2.43 1p9fA10 MET 2 HB3 0.10 0.05 0.14 -0.04 2.03 2.27 1p9fA10 MET 2 HG2 0.07 -0.04 0.11 -0.04 2.63 2.73 1p9fA10 MET 2 HG3 0.07 0.01 -0.12 -0.04 2.56 2.48 1p9fA10 MET 2 HE3 0.04 0.00 -0.01 -0.04 2.10 2.09 1p9fA10 HIS 3 H 0.16 0.21 -0.49 -0.55 8.41 7.75 1p9fA10 HIS 3 HA -0.02 0.06 0.37 -0.75 4.63 4.29 1p9fA10 HIS 3 HB2 -0.08 0.04 0.04 -0.04 3.26 3.22 1p9fA10 HIS 3 HB3 -0.04 0.06 -0.07 -0.04 3.20 3.11 1p9fA10 HIS 3 HD2 -0.22 0.02 -0.00 -0.04 6.97 6.72 1p9fA10 HIS 3 HE1 -0.19 0.03 -0.01 -0.04 7.75 7.53 1p9fA10 ASP 4 H 0.21 0.72 -0.49 -0.55 8.40 8.29 1p9fA10 ASP 4 HA 0.13 0.04 0.40 -0.75 4.63 4.45 1p9fA10 ASP 4 HB2 0.14 0.22 0.15 -0.04 2.71 3.17 1p9fA10 ASP 4 HB3 0.11 -0.03 -0.04 -0.04 2.70 2.70 1p9fA10 PHE 5 H 0.38 0.55 -0.16 -0.55 8.34 8.56 1p9fA10 PHE 5 HA 0.03 0.10 0.50 -0.75 4.62 4.50 1p9fA10 PHE 5 HB2 0.01 -0.03 0.10 -0.04 3.15 3.19 1p9fA10 PHE 5 HB3 0.09 0.29 0.21 -0.04 3.06 3.61 1p9fA10 PHE 5 HD2 -0.25 0.02 -0.01 -0.04 7.28 6.99 1p9fA10 PHE 5 HE2 -0.40 0.00 -0.04 -0.04 7.38 6.90 1p9fA10 PHE 5 HZ -0.23 0.00 -0.04 -0.04 7.32 7.01 1p9fA10 PHE 6 H 0.42 0.22 -0.37 -0.55 8.34 8.05 1p9fA10 PHE 6 HA -0.59 0.10 0.50 -0.75 4.62 3.88 1p9fA10 PHE 6 HB2 0.06 0.27 0.18 -0.04 3.15 3.61 1p9fA10 PHE 6 HB3 -0.07 -0.01 0.01 -0.04 3.06 2.95 1p9fA10 PHE 6 HD2 -0.06 0.05 0.04 -0.04 7.28 7.27 1p9fA10 PHE 6 HE2 0.01 -0.01 -0.08 -0.04 7.38 7.26 1p9fA10 PHE 6 HZ -0.00 -0.00 -0.04 -0.04 7.32 7.23 1p9fA10 VAL 7 H 0.13 0.33 -0.23 -0.55 8.24 7.92 1p9fA10 VAL 7 HA 0.05 0.04 0.45 -0.75 4.13 3.92 1p9fA10 VAL 7 HB 0.06 0.17 0.12 -0.04 2.12 2.44 1p9fA10 VAL 7 HG13 0.02 -0.01 0.02 -0.04 0.97 0.96 1p9fA10 VAL 7 HG23 0.09 -0.02 0.03 -0.04 0.95 1.00 1p9fA10 GLY 8 H -0.05 0.19 -0.48 -0.55 8.43 7.54 1p9fA10 GLY 8 HA2 -0.01 0.08 0.43 -0.51 4.01 4.00 1p9fA10 GLY 8 HA3 -0.03 0.01 0.26 -0.51 4.01 3.75 1p9fA10 LEU 9 H -0.18 0.19 -0.61 -0.55 8.37 7.21 1p9fA10 LEU 9 HA -0.12 0.08 0.59 -0.75 4.35 4.15 1p9fA10 LEU 9 HB2 -0.42 -0.03 0.08 -0.04 1.64 1.23 1p9fA10 LEU 9 HB3 -0.28 0.17 0.15 -0.04 1.64 1.63 1p9fA10 LEU 9 HG -0.10 -0.00 0.11 -0.04 1.64 1.60 1p9fA10 LEU 9 HD13 -0.17 -0.02 0.02 -0.04 0.93 0.71 1p9fA10 LEU 9 HD23 -0.07 -0.01 -0.11 -0.04 0.89 0.66 1p9fA10 MET 10 H -0.05 0.17 -0.47 -0.55 8.47 7.58 1p9fA10 MET 10 HA -0.02 0.11 0.39 -0.75 4.52 4.24 1p9fA10 MET 10 HB2 0.00 0.00 0.07 -0.04 2.15 2.19 1p9fA10 MET 10 HB3 -0.00 0.14 0.12 -0.04 2.03 2.24 1p9fA10 MET 10 HG2 -0.00 0.00 0.05 -0.04 2.63 2.64 1p9fA10 MET 10 HG3 0.01 -0.04 0.02 -0.04 2.56 2.51 1p9fA10 MET 10 HE3 0.01 -0.01 0.01 -0.04 2.10 2.06