============================================================================= 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 -1.487 2.884 0.508 -99.200 -91.000 PHE 4 1.000 3.804 1.261 -0.450 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plwA42 TYR 1 HA 0.30 -0.11 0.20 -0.75 4.56 4.19 1plwA42 TYR 1 HB2 0.11 0.01 0.06 -0.04 3.06 3.19 1plwA42 TYR 1 HB3 0.06 0.05 -0.01 -0.04 2.98 3.04 1plwA42 TYR 1 HD2 -0.03 0.06 -0.08 -0.04 7.15 7.06 1plwA42 TYR 1 HE2 -0.27 0.02 -0.05 -0.04 6.85 6.51 1plwA42 GLY 2 H -1.01 -0.21 0.15 -0.55 8.43 6.81 1plwA42 GLY 2 HA2 -0.22 0.20 0.64 -0.51 4.01 4.12 1plwA42 GLY 2 HA3 -0.18 0.05 0.25 -0.51 4.01 3.62 1plwA42 GLY 3 H -0.79 -0.20 0.18 -0.55 8.43 7.08 1plwA42 GLY 3 HA2 -0.28 0.03 0.30 -0.51 4.01 3.55 1plwA42 GLY 3 HA3 -0.18 0.30 0.95 -0.51 4.01 4.57 1plwA42 PHE 4 H -0.48 -0.09 0.21 -0.55 8.34 7.42 1plwA42 PHE 4 HA -0.03 0.29 0.92 -0.75 4.62 5.05 1plwA42 PHE 4 HB2 -0.01 0.06 0.02 -0.04 3.15 3.18 1plwA42 PHE 4 HB3 -0.06 0.04 -0.00 -0.04 3.06 3.00 1plwA42 PHE 4 HD2 -0.07 -0.06 -0.04 -0.04 7.28 7.08 1plwA42 PHE 4 HE2 0.10 0.03 0.04 -0.04 7.38 7.51 1plwA42 PHE 4 HZ 0.12 0.07 0.03 -0.04 7.32 7.50 1plwA42 MET 5 H -1.10 -0.08 0.09 -0.55 8.47 6.83 1plwA42 MET 5 HA -0.04 0.16 0.28 -0.75 4.52 4.17 1plwA42 MET 5 HB2 -0.34 -0.03 0.10 -0.04 2.15 1.84 1plwA42 MET 5 HB3 -0.13 0.07 0.07 -0.04 2.03 2.00 1plwA42 MET 5 HG2 -0.07 0.02 -0.00 -0.04 2.63 2.54 1plwA42 MET 5 HG3 -0.78 -0.04 0.06 -0.04 2.56 1.76 1plwA42 MET 5 HE3 0.11 0.01 0.00 -0.04 2.10 2.18