============================================================================= 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 -2.815 2.833 1.484 -99.200 -91.000 PHE 4 1.000 3.677 2.865 -1.188 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA8 TYR 1 HA 0.17 -0.14 0.20 -0.75 4.56 4.04 1plwA8 TYR 1 HB2 0.04 0.03 0.06 -0.04 3.06 3.16 1plwA8 TYR 1 HB3 0.03 0.06 -0.04 -0.04 2.98 2.98 1plwA8 TYR 1 HD2 -0.02 0.06 -0.00 -0.04 7.15 7.15 1plwA8 TYR 1 HE2 -0.05 0.05 -0.01 -0.04 6.85 6.81 1plwA8 GLY 2 H -1.65 -0.03 0.13 -0.55 8.43 6.34 1plwA8 GLY 2 HA2 -0.40 0.06 0.31 -0.51 4.01 3.48 1plwA8 GLY 2 HA3 -0.60 0.20 0.58 -0.51 4.01 3.69 1plwA8 GLY 3 H -1.43 -0.11 0.15 -0.55 8.43 6.50 1plwA8 GLY 3 HA2 -0.54 -0.01 0.31 -0.51 4.01 3.25 1plwA8 GLY 3 HA3 -0.50 0.29 0.89 -0.51 4.01 4.18 1plwA8 PHE 4 H -0.68 -0.12 0.13 -0.55 8.34 7.12 1plwA8 PHE 4 HA -0.05 0.29 0.88 -0.75 4.62 4.98 1plwA8 PHE 4 HB2 -0.03 0.02 -0.07 -0.04 3.15 3.03 1plwA8 PHE 4 HB3 -0.04 0.07 0.01 -0.04 3.06 3.07 1plwA8 PHE 4 HD2 -0.05 0.02 -0.11 -0.04 7.28 7.10 1plwA8 PHE 4 HE2 -0.05 0.10 -0.20 -0.04 7.38 7.19 1plwA8 PHE 4 HZ -0.05 0.35 -0.14 -0.04 7.32 7.43 1plwA8 MET 5 H 0.08 -0.09 0.06 -0.55 8.47 7.97 1plwA8 MET 5 HA 0.08 0.17 0.27 -0.75 4.52 4.29 1plwA8 MET 5 HB2 0.07 0.01 0.08 -0.04 2.15 2.26 1plwA8 MET 5 HB3 0.07 0.07 0.07 -0.04 2.03 2.20 1plwA8 MET 5 HG2 0.22 -0.08 0.05 -0.04 2.63 2.77 1plwA8 MET 5 HG3 0.16 -0.02 0.07 -0.04 2.56 2.74 1plwA8 MET 5 HE3 0.10 0.01 -0.02 -0.04 2.10 2.15