============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 4 1.000 46.368 132.699 157.872 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zl2U1 VAL 2 HA 0.01 -0.06 0.17 -0.75 4.13 3.49 2zl2U1 VAL 2 HB 0.01 0.02 -0.02 -0.04 2.12 2.09 2zl2U1 VAL 2 HG13 0.00 -0.01 0.02 -0.04 0.97 0.95 2zl2U1 VAL 2 HG23 0.01 -0.01 -0.11 -0.04 0.95 0.79 2zl2U1 LEU 3 H 0.01 0.00 0.10 -0.55 8.37 7.93 2zl2U1 LEU 3 HA 0.02 0.14 0.86 -0.75 4.35 4.61 2zl2U1 LEU 3 HB2 0.02 0.04 0.00 -0.04 1.64 1.66 2zl2U1 LEU 3 HB3 0.01 0.02 0.05 -0.04 1.64 1.68 2zl2U1 LEU 3 HG -0.01 -0.00 0.09 -0.04 1.64 1.68 2zl2U1 LEU 3 HD13 -0.01 0.00 0.00 -0.04 0.93 0.89 2zl2U1 LEU 3 HD23 0.00 0.02 0.08 -0.04 0.89 0.94 2zl2U1 GLY 4 H 0.05 0.16 0.15 -0.55 8.43 8.24 2zl2U1 GLY 4 HA2 0.07 0.21 0.89 -0.51 4.01 4.68 2zl2U1 GLY 4 HA3 0.06 0.02 0.26 -0.51 4.01 3.84 2zl2U1 PHE 5 H 0.17 0.22 0.05 -0.55 8.34 8.24 2zl2U1 PHE 5 HA 0.00 0.21 0.60 -0.75 4.62 4.68 2zl2U1 PHE 5 HB2 0.00 0.02 -0.11 -0.04 3.15 3.01 2zl2U1 PHE 5 HB3 0.00 0.01 0.06 -0.04 3.06 3.09 2zl2U1 PHE 5 HD2 0.00 0.05 0.04 -0.04 7.28 7.32 2zl2U1 PHE 5 HE2 0.00 -0.00 0.01 -0.04 7.38 7.34 2zl2U1 PHE 5 HZ 0.00 -0.01 0.00 -0.04 7.32 7.28