============================================================================= 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 -1.793 4.049 0.710 -99.200 -91.000 PHE 4 1.000 -0.619 -0.449 1.523 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plxA77 TYR 1 HA -0.11 -0.14 0.12 -0.75 4.56 3.68 1plxA77 TYR 1 HB2 -0.13 0.03 0.03 -0.04 3.06 2.95 1plxA77 TYR 1 HB3 -0.01 0.05 -0.08 -0.04 2.98 2.89 1plxA77 TYR 1 HD2 -0.36 0.06 0.01 -0.04 7.15 6.82 1plxA77 TYR 1 HE2 0.05 0.04 0.03 -0.04 6.85 6.93 1plxA77 GLY 2 H -0.71 0.03 0.08 -0.55 8.43 7.29 1plxA77 GLY 2 HA2 -0.11 -0.02 0.33 -0.51 4.01 3.70 1plxA77 GLY 2 HA3 0.03 0.16 0.50 -0.51 4.01 4.19 1plxA77 GLY 3 H -0.03 -0.14 0.01 -0.55 8.43 7.73 1plxA77 GLY 3 HA2 -0.13 -0.04 0.25 -0.51 4.01 3.58 1plxA77 GLY 3 HA3 -0.03 0.31 0.91 -0.51 4.01 4.69 1plxA77 PHE 4 H -0.31 -0.14 0.12 -0.55 8.34 7.46 1plxA77 PHE 4 HA -0.03 0.31 0.85 -0.75 4.62 5.00 1plxA77 PHE 4 HB2 -0.00 0.05 -0.01 -0.04 3.15 3.16 1plxA77 PHE 4 HB3 -0.02 0.14 -0.06 -0.04 3.06 3.08 1plxA77 PHE 4 HD2 -0.14 -0.06 -0.06 -0.04 7.28 6.98 1plxA77 PHE 4 HE2 -0.57 -0.00 0.04 -0.04 7.38 6.81 1plxA77 PHE 4 HZ 0.12 0.04 0.03 -0.04 7.32 7.47 1plxA77 MET 5 H -1.31 -0.10 0.06 -0.55 8.47 6.58 1plxA77 MET 5 HA -0.21 0.17 0.27 -0.75 4.52 3.99 1plxA77 MET 5 HB2 -0.49 -0.01 0.08 -0.04 2.15 1.69 1plxA77 MET 5 HB3 -0.26 0.07 0.06 -0.04 2.03 1.86 1plxA77 MET 5 HG2 -0.62 0.05 -0.00 -0.04 2.63 2.01 1plxA77 MET 5 HG3 -1.85 -0.10 0.08 -0.04 2.56 0.65 1plxA77 MET 5 HE3 0.16 -0.00 0.02 -0.04 2.10 2.24