============================================================================= 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 0.419 2.119 2.638 -99.200 -91.000 PHE 4 1.000 3.804 2.845 -1.166 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA49 TYR 1 HA -0.03 -0.04 0.18 -0.75 4.56 3.92 1plwA49 TYR 1 HB2 -0.02 0.05 0.05 -0.04 3.06 3.10 1plwA49 TYR 1 HB3 -0.08 -0.02 -0.05 -0.04 2.98 2.79 1plwA49 TYR 1 HD2 -0.04 -0.02 0.03 -0.04 7.15 7.08 1plwA49 TYR 1 HE2 0.25 -0.01 0.05 -0.04 6.85 7.10 1plwA49 GLY 2 H -1.23 0.07 0.08 -0.55 8.43 6.81 1plwA49 GLY 2 HA2 -0.41 0.10 0.36 -0.51 4.01 3.55 1plwA49 GLY 2 HA3 -1.18 -0.04 0.31 -0.51 4.01 2.59 1plwA49 GLY 3 H -0.62 -0.08 -0.18 -0.55 8.43 7.00 1plwA49 GLY 3 HA2 -0.09 -0.03 0.21 -0.51 4.01 3.58 1plwA49 GLY 3 HA3 -0.22 0.28 0.67 -0.51 4.01 4.23 1plwA49 PHE 4 H -0.27 -0.08 0.09 -0.55 8.34 7.53 1plwA49 PHE 4 HA 0.03 0.29 0.84 -0.75 4.62 5.03 1plwA49 PHE 4 HB2 0.07 0.02 -0.06 -0.04 3.15 3.13 1plwA49 PHE 4 HB3 0.02 0.07 0.03 -0.04 3.06 3.14 1plwA49 PHE 4 HD2 0.11 0.04 -0.04 -0.04 7.28 7.35 1plwA49 PHE 4 HE2 -0.34 0.04 -0.01 -0.04 7.38 7.03 1plwA49 PHE 4 HZ -0.28 0.04 0.03 -0.04 7.32 7.06 1plwA49 MET 5 H 0.29 -0.09 0.02 -0.55 8.47 8.14 1plwA49 MET 5 HA 0.12 0.16 0.27 -0.75 4.52 4.32 1plwA49 MET 5 HB2 0.07 0.03 0.05 -0.04 2.15 2.26 1plwA49 MET 5 HB3 0.07 0.06 0.05 -0.04 2.03 2.17 1plwA49 MET 5 HG2 0.34 -0.08 0.04 -0.04 2.63 2.88 1plwA49 MET 5 HG3 0.18 -0.02 0.06 -0.04 2.56 2.74 1plwA49 MET 5 HE3 0.14 0.00 -0.02 -0.04 2.10 2.19