============================================================================= 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 -3.020 -5.683 -0.650 -99.200 -91.000 PHE 5 1.000 4.807 -10.067 -2.944 -99.200 -91.000 PHE 6 1.000 0.428 -9.039 -0.295 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p9fA12 ASP 1 HA 0.05 0.03 0.21 -0.75 4.63 4.16 1p9fA12 ASP 1 HB2 0.03 -0.00 0.07 -0.04 2.71 2.77 1p9fA12 ASP 1 HB3 0.05 0.02 -0.11 -0.04 2.70 2.61 1p9fA12 MET 2 H 0.05 0.28 0.13 -0.55 8.47 8.37 1p9fA12 MET 2 HA 0.17 0.09 0.42 -0.75 4.52 4.44 1p9fA12 MET 2 HB2 0.26 0.01 0.08 -0.04 2.15 2.46 1p9fA12 MET 2 HB3 0.09 0.05 0.14 -0.04 2.03 2.27 1p9fA12 MET 2 HG2 0.01 0.05 0.06 -0.04 2.63 2.71 1p9fA12 MET 2 HG3 -0.02 -0.10 0.10 -0.04 2.56 2.49 1p9fA12 MET 2 HE3 -0.36 0.01 -0.02 -0.04 2.10 1.69 1p9fA12 HIS 3 H 0.09 0.22 -0.42 -0.55 8.41 7.76 1p9fA12 HIS 3 HA -0.28 0.06 0.37 -0.75 4.63 4.02 1p9fA12 HIS 3 HB2 -0.12 0.04 0.05 -0.04 3.26 3.19 1p9fA12 HIS 3 HB3 -0.07 0.06 -0.07 -0.04 3.20 3.08 1p9fA12 HIS 3 HD2 -0.11 0.03 -0.01 -0.04 6.97 6.84 1p9fA12 HIS 3 HE1 -0.29 0.02 -0.01 -0.04 7.75 7.43 1p9fA12 ASP 4 H 0.18 0.63 -0.56 -0.55 8.40 8.10 1p9fA12 ASP 4 HA 0.08 0.04 0.39 -0.75 4.63 4.39 1p9fA12 ASP 4 HB2 0.13 0.24 0.15 -0.04 2.71 3.19 1p9fA12 ASP 4 HB3 0.10 -0.03 -0.04 -0.04 2.70 2.70 1p9fA12 PHE 5 H 0.41 0.55 -0.15 -0.55 8.34 8.60 1p9fA12 PHE 5 HA 0.07 0.10 0.50 -0.75 4.62 4.53 1p9fA12 PHE 5 HB2 0.07 -0.03 0.11 -0.04 3.15 3.26 1p9fA12 PHE 5 HB3 0.21 0.29 0.22 -0.04 3.06 3.73 1p9fA12 PHE 5 HD2 0.03 0.01 0.00 -0.04 7.28 7.28 1p9fA12 PHE 5 HE2 -0.27 0.00 -0.04 -0.04 7.38 7.04 1p9fA12 PHE 5 HZ -0.19 0.00 -0.03 -0.04 7.32 7.06 1p9fA12 PHE 6 H 0.45 0.22 -0.37 -0.55 8.34 8.08 1p9fA12 PHE 6 HA -0.58 0.11 0.51 -0.75 4.62 3.90 1p9fA12 PHE 6 HB2 -0.04 0.25 0.19 -0.04 3.15 3.51 1p9fA12 PHE 6 HB3 -0.12 -0.01 0.00 -0.04 3.06 2.89 1p9fA12 PHE 6 HD2 0.13 0.05 0.02 -0.04 7.28 7.43 1p9fA12 PHE 6 HE2 0.20 -0.00 -0.06 -0.04 7.38 7.47 1p9fA12 PHE 6 HZ 0.12 -0.00 -0.04 -0.04 7.32 7.36 1p9fA12 VAL 7 H 0.03 0.37 -0.18 -0.55 8.24 7.92 1p9fA12 VAL 7 HA -0.05 0.03 0.43 -0.75 4.13 3.79 1p9fA12 VAL 7 HB -0.03 -0.03 0.09 -0.04 2.12 2.11 1p9fA12 VAL 7 HG13 -0.08 -0.01 0.04 -0.04 0.97 0.89 1p9fA12 VAL 7 HG23 0.01 -0.02 0.05 -0.04 0.95 0.95 1p9fA12 GLY 8 H -0.06 0.18 -0.61 -0.55 8.43 7.39 1p9fA12 GLY 8 HA2 -0.02 0.07 0.43 -0.51 4.01 3.97 1p9fA12 GLY 8 HA3 -0.01 0.03 0.25 -0.51 4.01 3.76 1p9fA12 LEU 9 H -0.18 0.25 -0.52 -0.55 8.37 7.37 1p9fA12 LEU 9 HA -0.10 0.09 0.61 -0.75 4.35 4.20 1p9fA12 LEU 9 HB2 -0.38 -0.03 0.09 -0.04 1.64 1.28 1p9fA12 LEU 9 HB3 -0.25 0.14 0.13 -0.04 1.64 1.62 1p9fA12 LEU 9 HG -0.10 0.02 0.07 -0.04 1.64 1.59 1p9fA12 LEU 9 HD13 -0.12 -0.01 0.03 -0.04 0.93 0.79 1p9fA12 LEU 9 HD23 -0.15 -0.03 -0.02 -0.04 0.89 0.65 1p9fA12 MET 10 H -0.07 0.12 -0.41 -0.55 8.47 7.56 1p9fA12 MET 10 HA -0.04 0.10 0.36 -0.75 4.52 4.19 1p9fA12 MET 10 HB2 -0.05 0.02 0.10 -0.04 2.15 2.19 1p9fA12 MET 10 HB3 -0.03 0.03 0.09 -0.04 2.03 2.08 1p9fA12 MET 10 HG2 -0.02 -0.01 0.04 -0.04 2.63 2.59 1p9fA12 MET 10 HG3 -0.03 -0.01 -0.01 -0.04 2.56 2.47 1p9fA12 MET 10 HE3 -0.02 -0.01 0.00 -0.04 2.10 2.03