============================================================================= 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 2 1.000 42.532 11.293 15.087 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lk6D1 LEU 11 HA 0.18 -0.15 0.21 -0.75 4.35 3.84 1lk6D1 LEU 11 HB2 0.04 0.09 -0.06 -0.04 1.64 1.66 1lk6D1 LEU 11 HB3 0.04 -0.04 0.04 -0.04 1.64 1.64 1lk6D1 LEU 11 HG -0.04 -0.03 0.05 -0.04 1.64 1.58 1lk6D1 LEU 11 HD13 -0.04 0.00 -0.04 -0.04 0.93 0.82 1lk6D1 LEU 11 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 1lk6D1 PHE 12 H 0.46 0.03 0.00 -0.55 8.34 8.27 1lk6D1 PHE 12 HA 0.00 0.23 0.62 -0.75 4.62 4.71 1lk6D1 PHE 12 HB2 0.00 -0.01 0.07 -0.04 3.15 3.17 1lk6D1 PHE 12 HB3 0.00 0.01 0.05 -0.04 3.06 3.09 1lk6D1 PHE 12 HD2 0.00 -0.04 -0.01 -0.04 7.28 7.18 1lk6D1 PHE 12 HE2 0.00 0.00 -0.04 -0.04 7.38 7.30 1lk6D1 PHE 12 HZ 0.00 -0.01 -0.04 -0.04 7.32 7.23