============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 1 0.840 -0.712 3.593 1.681 -99.200 -91.000 PHE 4 1.000 -1.159 -0.848 1.733 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plxA60 TYR 1 HA 0.10 -0.12 0.19 -0.75 4.56 3.97 1plxA60 TYR 1 HB2 0.01 0.04 0.05 -0.04 3.06 3.12 1plxA60 TYR 1 HB3 0.04 0.04 -0.08 -0.04 2.98 2.95 1plxA60 TYR 1 HD2 0.02 0.06 0.03 -0.04 7.15 7.22 1plxA60 TYR 1 HE2 -0.08 0.04 0.02 -0.04 6.85 6.80 1plxA60 GLY 2 H -0.05 0.03 0.13 -0.55 8.43 8.00 1plxA60 GLY 2 HA2 0.18 0.00 0.34 -0.51 4.01 4.02 1plxA60 GLY 2 HA3 0.12 0.28 0.78 -0.51 4.01 4.68 1plxA60 GLY 3 H -0.01 -0.03 -0.07 -0.55 8.43 7.78 1plxA60 GLY 3 HA2 -0.12 0.14 0.52 -0.51 4.01 4.04 1plxA60 GLY 3 HA3 -0.04 0.13 0.24 -0.51 4.01 3.83 1plxA60 PHE 4 H -0.06 -0.06 0.11 -0.55 8.34 7.78 1plxA60 PHE 4 HA -0.12 0.20 0.56 -0.75 4.62 4.50 1plxA60 PHE 4 HB2 -0.17 0.08 0.05 -0.04 3.15 3.07 1plxA60 PHE 4 HB3 -0.38 -0.01 0.11 -0.04 3.06 2.74 1plxA60 PHE 4 HD2 -0.47 -0.08 -0.03 -0.04 7.28 6.66 1plxA60 PHE 4 HE2 -0.00 0.04 -0.00 -0.04 7.38 7.37 1plxA60 PHE 4 HZ 0.07 0.05 -0.00 -0.04 7.32 7.40 1plxA60 MET 5 H -1.52 -0.03 -0.11 -0.55 8.47 6.25 1plxA60 MET 5 HA -0.28 0.23 0.49 -0.75 4.52 4.21 1plxA60 MET 5 HB2 -0.33 0.05 0.03 -0.04 2.15 1.86 1plxA60 MET 5 HB3 -0.66 0.02 -0.01 -0.04 2.03 1.33 1plxA60 MET 5 HG2 -2.16 -0.09 0.02 -0.04 2.63 0.36 1plxA60 MET 5 HG3 -0.65 0.03 -0.02 -0.04 2.56 1.87 1plxA60 MET 5 HE3 0.10 -0.01 -0.00 -0.04 2.10 2.15