============================================================================= 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 43.794 -45.563 -21.608 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o6pF1 LEU 35 HA -0.04 -0.06 0.18 -0.75 4.35 3.68 1o6pF1 LEU 35 HB2 0.08 -0.01 0.05 -0.04 1.64 1.72 1o6pF1 LEU 35 HB3 0.28 -0.07 0.08 -0.04 1.64 1.89 1o6pF1 LEU 35 HG -0.09 -0.01 -0.11 -0.04 1.64 1.40 1o6pF1 LEU 35 HD13 -0.05 -0.01 0.01 -0.04 0.93 0.84 1o6pF1 LEU 35 HD23 0.17 -0.01 -0.00 -0.04 0.89 1.01 1o6pF1 PHE 36 H 0.32 0.18 0.08 -0.55 8.34 8.37 1o6pF1 PHE 36 HA 0.00 0.05 0.78 -0.75 4.62 4.70 1o6pF1 PHE 36 HB2 0.00 0.01 0.16 -0.04 3.15 3.28 1o6pF1 PHE 36 HB3 0.00 -0.01 0.00 -0.04 3.06 3.01 1o6pF1 PHE 36 HD2 0.00 -0.00 -0.01 -0.04 7.28 7.23 1o6pF1 PHE 36 HE2 0.00 -0.02 -0.03 -0.04 7.38 7.29 1o6pF1 PHE 36 HZ 0.00 -0.02 -0.02 -0.04 7.32 7.23 1o6pF1 GLY 37 H 0.03 0.04 0.02 -0.55 8.43 7.97 1o6pF1 GLY 37 HA2 0.03 -0.09 0.16 -0.51 4.01 3.60 1o6pF1 GLY 37 HA3 0.06 -0.12 0.13 -0.51 4.01 3.57