============================================================================= 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 -1.178 3.612 1.398 -99.200 -91.000 PHE 4 1.000 -0.914 -0.872 1.976 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plxA71 TYR 1 HA 0.08 -0.11 0.16 -0.75 4.56 3.94 1plxA71 TYR 1 HB2 -0.02 0.04 0.05 -0.04 3.06 3.09 1plxA71 TYR 1 HB3 0.03 0.05 -0.06 -0.04 2.98 2.95 1plxA71 TYR 1 HD2 -0.09 0.07 0.02 -0.04 7.15 7.10 1plxA71 TYR 1 HE2 -0.55 0.05 0.02 -0.04 6.85 6.33 1plxA71 GLY 2 H -0.84 0.06 0.12 -0.55 8.43 7.22 1plxA71 GLY 2 HA2 -0.14 -0.01 0.34 -0.51 4.01 3.69 1plxA71 GLY 2 HA3 -0.01 0.21 0.59 -0.51 4.01 4.29 1plxA71 GLY 3 H -0.03 -0.06 -0.19 -0.55 8.43 7.61 1plxA71 GLY 3 HA2 -0.11 0.07 0.38 -0.51 4.01 3.84 1plxA71 GLY 3 HA3 -0.03 0.15 0.27 -0.51 4.01 3.88 1plxA71 PHE 4 H -0.02 -0.07 0.11 -0.55 8.34 7.81 1plxA71 PHE 4 HA -0.04 0.25 0.72 -0.75 4.62 4.80 1plxA71 PHE 4 HB2 -0.00 0.08 0.05 -0.04 3.15 3.24 1plxA71 PHE 4 HB3 -0.04 -0.00 0.07 -0.04 3.06 3.04 1plxA71 PHE 4 HD2 -0.33 -0.08 -0.02 -0.04 7.28 6.81 1plxA71 PHE 4 HE2 -0.32 0.02 0.00 -0.04 7.38 7.04 1plxA71 PHE 4 HZ 0.07 0.04 0.00 -0.04 7.32 7.39 1plxA71 MET 5 H -1.26 -0.09 -0.04 -0.55 8.47 6.53 1plxA71 MET 5 HA -0.39 0.15 0.24 -0.75 4.52 3.77 1plxA71 MET 5 HB2 -0.48 0.03 0.02 -0.04 2.15 1.67 1plxA71 MET 5 HB3 -0.36 0.06 0.04 -0.04 2.03 1.72 1plxA71 MET 5 HG2 -0.74 0.06 -0.00 -0.04 2.63 1.91 1plxA71 MET 5 HG3 -3.18 -0.15 0.04 -0.04 2.56 -0.77 1plxA71 MET 5 HE3 -0.49 -0.03 -0.02 -0.04 2.10 1.52